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 3l4f_1_D DATA FIRST_RESID 652 DATA SEQUENCE GSGSDYIIKE KTVLLQKKDS EGFGFVLRGA KAQTPIEEFT PTPAFPALQY DATA SEQUENCE LESVDEGGVA WRAGLRMGDF LIEVNGQNVV KVGHRQVVNM IRQGGNTLMV DATA SEQUENCE KVVMVTR 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 652 G HA2 0.000 nan 3.960 nan 0.000 0.244 652 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 652 G C 0.000 174.886 174.900 -0.023 0.000 0.946 652 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 653 S N 1.355 117.044 115.700 -0.020 0.000 2.695 653 S HA 0.578 5.044 4.470 -0.008 0.000 0.275 653 S C 1.359 175.943 174.600 -0.027 0.000 1.203 653 S CA 0.388 58.576 58.200 -0.021 0.000 1.061 653 S CB 0.109 63.302 63.200 -0.012 0.000 1.152 653 S HN 0.982 nan 8.310 nan 0.000 0.495 654 G N 1.609 110.384 108.800 -0.042 0.000 2.726 654 G HA2 0.404 4.359 3.960 -0.008 0.000 0.221 654 G HA3 0.404 4.359 3.960 -0.008 0.000 0.221 654 G C 0.010 174.871 174.900 -0.065 0.000 1.327 654 G CA 0.241 45.311 45.100 -0.050 0.000 0.884 654 G HN 0.984 nan 8.290 nan 0.000 0.581 655 S N 0.093 115.726 115.700 -0.113 0.000 2.462 655 S HA 0.322 4.787 4.470 -0.008 0.000 0.334 655 S C -2.552 171.821 174.600 -0.379 0.000 0.733 655 S CA -0.648 57.448 58.200 -0.174 0.000 0.766 655 S CB 0.123 63.248 63.200 -0.125 0.000 1.105 655 S HN 0.274 nan 8.310 nan 0.000 0.505 656 D N 2.274 122.434 120.400 -0.399 0.000 2.547 656 D HA 0.786 5.422 4.640 -0.008 0.000 0.231 656 D C -1.224 174.803 176.300 -0.456 0.000 1.099 656 D CA -0.153 53.546 54.000 -0.503 0.000 0.901 656 D CB 0.872 41.541 40.800 -0.217 0.000 1.478 656 D HN 0.354 nan 8.370 nan 0.000 0.471 657 Y N -0.151 120.132 120.300 -0.027 0.000 2.605 657 Y HA 0.506 5.052 4.550 -0.007 0.000 0.343 657 Y C 0.058 175.939 175.900 -0.033 0.000 1.036 657 Y CA -1.119 56.961 58.100 -0.034 0.000 1.065 657 Y CB 1.148 39.581 38.460 -0.045 0.000 1.288 657 Y HN 0.220 nan 8.280 nan 0.000 0.481 658 I N 2.177 122.827 120.570 0.133 0.000 3.658 658 I HA 0.197 4.362 4.170 -0.008 0.000 0.328 658 I C 0.004 176.143 176.117 0.036 0.000 1.567 658 I CA -0.369 60.964 61.300 0.055 0.000 1.078 658 I CB -0.635 37.381 38.000 0.027 0.000 1.267 658 I HN 0.637 nan 8.210 nan 0.000 0.495 659 I N 1.998 122.597 120.570 0.049 0.000 3.739 659 I HA -0.260 3.905 4.170 -0.008 0.000 0.306 659 I C 1.480 177.592 176.117 -0.009 0.000 1.232 659 I CA 0.927 62.226 61.300 -0.002 0.000 1.554 659 I CB -0.364 37.632 38.000 -0.008 0.000 1.520 659 I HN 0.292 nan 8.210 nan 0.000 0.609 660 K N 5.532 125.922 120.400 -0.016 0.000 2.952 660 K HA 0.277 4.593 4.320 -0.008 0.000 0.323 660 K C 0.434 177.020 176.600 -0.023 0.000 1.003 660 K CA -0.064 56.212 56.287 -0.018 0.000 1.156 660 K CB 0.598 33.084 32.500 -0.023 0.000 1.339 660 K HN 0.593 nan 8.250 nan 0.000 0.516 661 E N 0.637 120.823 120.200 -0.024 0.000 2.622 661 E HA 0.006 4.351 4.350 -0.008 0.000 0.257 661 E C -1.353 175.232 176.600 -0.026 0.000 1.058 661 E CA -0.077 56.308 56.400 -0.024 0.000 0.976 661 E CB -0.190 29.498 29.700 -0.021 0.000 1.096 661 E HN 0.482 nan 8.360 nan 0.000 0.414 662 K N 0.099 120.479 120.400 -0.033 0.000 2.295 662 K HA 0.416 4.731 4.320 -0.008 0.000 0.270 662 K C -0.403 176.173 176.600 -0.039 0.000 1.011 662 K CA -0.054 56.211 56.287 -0.037 0.000 0.953 662 K CB 1.200 33.671 32.500 -0.048 0.000 0.956 662 K HN -0.078 nan 8.250 nan 0.000 0.477 663 T N 1.688 116.221 114.554 -0.035 0.000 2.824 663 T HA 0.448 4.793 4.350 -0.008 0.000 0.282 663 T C -0.411 174.269 174.700 -0.034 0.000 0.993 663 T CA -0.883 61.196 62.100 -0.034 0.000 0.967 663 T CB 1.416 70.270 68.868 -0.023 0.000 0.960 663 T HN 0.590 nan 8.240 nan 0.000 0.441 664 V N 0.978 120.868 119.914 -0.039 0.000 3.126 664 V HA 0.905 5.020 4.120 -0.008 0.000 0.314 664 V C -1.272 174.815 176.094 -0.011 0.000 1.138 664 V CA -1.306 60.977 62.300 -0.028 0.000 1.034 664 V CB 1.916 33.715 31.823 -0.040 0.000 1.075 664 V HN 0.682 nan 8.190 nan 0.000 0.442 665 L N 2.054 123.286 121.223 0.014 0.000 2.333 665 L HA 0.784 5.119 4.340 -0.008 0.000 0.280 665 L C -1.026 175.893 176.870 0.083 0.000 1.004 665 L CA -0.241 54.623 54.840 0.039 0.000 0.820 665 L CB 1.192 43.273 42.059 0.037 0.000 1.247 665 L HN 0.759 nan 8.230 nan 0.000 0.416 666 L N 4.830 126.137 121.223 0.141 0.000 2.370 666 L HA 0.677 5.013 4.340 -0.008 0.000 0.266 666 L C -0.672 176.416 176.870 0.363 0.000 1.002 666 L CA -0.674 54.330 54.840 0.274 0.000 0.818 666 L CB 2.160 44.479 42.059 0.433 0.000 1.325 666 L HN 0.627 nan 8.230 nan 0.000 0.418 667 Q N 1.699 121.640 119.800 0.234 0.000 2.482 667 Q HA 0.595 4.930 4.340 -0.008 0.000 0.286 667 Q C -1.757 174.174 176.000 -0.116 0.000 1.007 667 Q CA -1.062 54.796 55.803 0.092 0.000 0.801 667 Q CB 3.801 32.580 28.738 0.069 0.000 1.455 667 Q HN 0.622 nan 8.270 nan 0.000 0.398 668 K N -0.657 119.603 120.400 -0.233 0.000 2.587 668 K HA 0.369 4.684 4.320 -0.008 0.000 0.276 668 K C -1.615 174.875 176.600 -0.184 0.000 0.956 668 K CA -1.044 55.087 56.287 -0.260 0.000 0.857 668 K CB 0.793 33.008 32.500 -0.476 0.000 1.431 668 K HN 0.371 nan 8.250 nan 0.000 0.420 669 K N 0.853 121.178 120.400 -0.125 0.000 2.295 669 K HA 0.178 4.493 4.320 -0.008 0.000 0.270 669 K C -0.616 175.929 176.600 -0.091 0.000 1.011 669 K CA -0.424 55.813 56.287 -0.084 0.000 0.953 669 K CB 0.312 32.778 32.500 -0.057 0.000 0.956 669 K HN 0.504 nan 8.250 nan 0.000 0.477 670 D N 0.916 121.279 120.400 -0.062 0.000 2.315 670 D HA -0.143 4.492 4.640 -0.008 0.000 0.211 670 D C 0.966 177.235 176.300 -0.051 0.000 0.977 670 D CA 1.387 55.356 54.000 -0.052 0.000 0.894 670 D CB -0.203 40.579 40.800 -0.030 0.000 0.910 670 D HN 0.627 nan 8.370 nan 0.000 0.490 671 S N -0.520 115.149 115.700 -0.052 0.000 2.763 671 S HA 0.168 4.633 4.470 -0.008 0.000 0.237 671 S C 0.432 174.999 174.600 -0.054 0.000 0.966 671 S CA -0.447 57.727 58.200 -0.045 0.000 1.017 671 S CB -0.500 62.679 63.200 -0.036 0.000 0.780 671 S HN 0.529 nan 8.310 nan 0.000 0.476 672 E N -1.281 118.874 120.200 -0.075 0.000 2.388 672 E HA 0.588 4.933 4.350 -0.008 0.000 0.269 672 E C -0.820 175.704 176.600 -0.126 0.000 1.172 672 E CA -1.307 55.042 56.400 -0.086 0.000 0.887 672 E CB 0.366 30.015 29.700 -0.086 0.000 1.544 672 E HN 0.186 nan 8.360 nan 0.000 0.451 673 G N -0.522 108.203 108.800 -0.125 0.000 2.642 673 G HA2 0.495 4.451 3.960 -0.008 0.000 0.293 673 G HA3 0.495 4.451 3.960 -0.008 0.000 0.293 673 G C -0.523 174.300 174.900 -0.128 0.000 1.341 673 G CA -0.938 44.076 45.100 -0.144 0.000 0.916 673 G HN 0.360 nan 8.290 nan 0.000 0.474 674 F N 0.844 120.829 119.950 0.058 0.000 2.373 674 F HA 0.125 4.649 4.527 -0.006 0.000 0.300 674 F C 2.162 178.145 175.800 0.306 0.000 1.080 674 F CA 1.434 59.568 58.000 0.224 0.000 1.417 674 F CB -0.003 39.281 39.000 0.474 0.000 1.070 674 F HN 0.799 nan 8.300 nan 0.000 0.546 675 G N 0.827 109.797 108.800 0.283 0.000 2.368 675 G HA2 -0.213 3.742 3.960 -0.008 0.000 0.290 675 G HA3 -0.213 3.742 3.960 -0.008 0.000 0.290 675 G C -0.419 174.724 174.900 0.405 0.000 1.098 675 G CA 0.049 45.301 45.100 0.252 0.000 1.073 675 G HN 0.623 nan 8.290 nan 0.000 0.511 676 F N -2.625 117.398 119.950 0.121 0.000 2.725 676 F HA 0.666 5.188 4.527 -0.009 0.000 0.309 676 F C -0.836 174.997 175.800 0.056 0.000 1.132 676 F CA -1.786 56.269 58.000 0.091 0.000 0.957 676 F CB 1.096 40.148 39.000 0.087 0.000 1.286 676 F HN 0.207 nan 8.300 nan 0.000 0.440 677 V N 3.523 123.540 119.914 0.172 0.000 2.347 677 V HA 0.425 4.541 4.120 -0.008 0.000 0.280 677 V C -0.583 175.572 176.094 0.101 0.000 1.021 677 V CA -0.565 61.765 62.300 0.049 0.000 0.847 677 V CB 1.204 33.048 31.823 0.036 0.000 0.990 677 V HN 0.755 nan 8.190 nan 0.000 0.444 678 L N 6.741 128.004 121.223 0.066 0.000 2.276 678 L HA 0.595 4.930 4.340 -0.008 0.000 0.286 678 L C -0.051 176.832 176.870 0.022 0.000 1.061 678 L CA 0.400 55.294 54.840 0.090 0.000 0.807 678 L CB 0.745 42.879 42.059 0.124 0.000 1.177 678 L HN 0.681 nan 8.230 nan 0.000 0.429 679 R N 3.322 123.651 120.500 -0.284 0.000 2.686 679 R HA 0.841 5.176 4.340 -0.008 0.000 0.283 679 R C -0.980 175.045 176.300 -0.458 0.000 0.978 679 R CA -0.269 55.557 56.100 -0.457 0.000 0.897 679 R CB 1.958 31.857 30.300 -0.668 0.000 1.192 679 R HN 0.897 nan 8.270 nan 0.000 0.457 680 G N 0.850 109.534 108.800 -0.193 0.000 2.321 680 G HA2 0.380 4.335 3.960 -0.008 0.000 0.298 680 G HA3 0.380 4.335 3.960 -0.008 0.000 0.298 680 G C -1.671 173.235 174.900 0.009 0.000 1.385 680 G CA -0.397 44.724 45.100 0.035 0.000 0.856 680 G HN 0.709 nan 8.290 nan 0.000 0.584 681 A N 0.160 123.005 122.820 0.041 0.000 2.462 681 A HA 0.583 4.898 4.320 -0.008 0.000 0.243 681 A C 0.894 178.511 177.584 0.054 0.000 1.076 681 A CA 0.414 52.451 52.037 -0.000 0.000 0.773 681 A CB 0.068 19.034 19.000 -0.057 0.000 1.010 681 A HN 0.751 nan 8.150 nan 0.000 0.493 682 K N 0.719 121.144 120.400 0.042 0.000 2.233 682 K HA 0.620 4.936 4.320 -0.008 0.000 0.239 682 K C 0.462 177.105 176.600 0.072 0.000 1.064 682 K CA 0.166 56.502 56.287 0.081 0.000 0.884 682 K CB 0.477 33.009 32.500 0.053 0.000 1.166 682 K HN 0.921 nan 8.250 nan 0.000 0.512 683 A N -1.008 121.863 122.820 0.085 0.000 5.463 683 A HA 0.152 4.467 4.320 -0.008 0.000 0.118 683 A C -0.124 177.516 177.584 0.094 0.000 1.089 683 A CA 0.469 52.572 52.037 0.110 0.000 1.812 683 A CB 0.134 19.227 19.000 0.154 0.000 2.637 683 A HN 0.591 nan 8.150 nan 0.000 1.194 684 Q N -1.843 118.016 119.800 0.099 0.000 4.507 684 Q HA -0.171 4.164 4.340 -0.008 0.000 0.239 684 Q C -0.105 175.927 176.000 0.055 0.000 2.364 684 Q CA 2.724 58.566 55.803 0.065 0.000 0.527 684 Q CB -1.871 26.895 28.738 0.048 0.000 0.428 684 Q HN 1.261 nan 8.270 nan 0.000 0.727 685 T N 2.203 116.795 114.554 0.064 0.000 3.839 685 T HA 0.478 4.823 4.350 -0.008 0.000 0.230 685 T C -2.528 172.218 174.700 0.077 0.000 1.095 685 T CA -0.459 61.671 62.100 0.051 0.000 1.470 685 T CB 1.400 70.288 68.868 0.033 0.000 0.881 685 T HN 0.141 nan 8.240 nan 0.000 0.637 686 P HA 0.480 nan 4.420 nan 0.000 0.274 686 P C 0.748 178.152 177.300 0.174 0.000 1.237 686 P CA -0.767 62.450 63.100 0.195 0.000 0.793 686 P CB 0.739 32.694 31.700 0.424 0.000 0.977 687 I N -2.827 117.836 120.570 0.155 0.000 4.338 687 I HA 0.244 4.409 4.170 -0.008 0.000 0.329 687 I C 0.487 176.684 176.117 0.133 0.000 1.378 687 I CA -0.454 60.917 61.300 0.119 0.000 1.170 687 I CB -0.082 37.955 38.000 0.061 0.000 1.206 687 I HN 0.273 nan 8.210 nan 0.000 0.432 688 E N 2.534 122.821 120.200 0.144 0.000 2.435 688 E HA 0.191 4.537 4.350 -0.008 0.000 0.254 688 E C -0.718 175.914 176.600 0.054 0.000 1.289 688 E CA -0.494 55.911 56.400 0.008 0.000 0.983 688 E CB 0.401 29.999 29.700 -0.169 0.000 1.010 688 E HN 0.368 nan 8.360 nan 0.000 0.509 689 E N -0.103 120.029 120.200 -0.113 0.000 2.249 689 E HA 0.239 4.584 4.350 -0.008 0.000 0.280 689 E C -1.137 175.335 176.600 -0.214 0.000 1.016 689 E CA -0.411 55.971 56.400 -0.031 0.000 0.830 689 E CB 0.675 30.341 29.700 -0.056 0.000 1.081 689 E HN 0.330 nan 8.360 nan 0.000 0.395 690 F N 1.468 121.415 119.950 -0.006 0.000 2.449 690 F HA 0.165 4.692 4.527 -0.000 0.000 0.329 690 F C 0.067 175.871 175.800 0.005 0.000 1.245 690 F CA -0.724 57.279 58.000 0.005 0.000 1.193 690 F CB 0.998 40.003 39.000 0.008 0.000 1.425 690 F HN 0.197 nan 8.300 nan 0.000 0.544 691 T N -1.004 113.598 114.554 0.079 0.000 3.155 691 T HA 0.292 4.638 4.350 -0.008 0.000 0.384 691 T C -2.080 172.642 174.700 0.036 0.000 1.351 691 T CA -2.109 60.025 62.100 0.057 0.000 1.198 691 T CB 1.140 70.026 68.868 0.030 0.000 1.106 691 T HN 0.120 nan 8.240 nan 0.000 0.564 692 P HA 0.044 nan 4.420 nan 0.000 0.286 692 P C 0.655 177.946 177.300 -0.014 0.000 1.577 692 P CA -0.047 63.067 63.100 0.023 0.000 0.805 692 P CB -1.090 30.632 31.700 0.037 0.000 1.706 693 T N -2.206 112.338 114.554 -0.016 0.000 2.855 693 T HA 0.100 4.446 4.350 -0.008 0.000 0.314 693 T C -1.855 172.789 174.700 -0.094 0.000 1.077 693 T CA -1.286 60.790 62.100 -0.039 0.000 1.095 693 T CB -0.423 68.428 68.868 -0.028 0.000 0.987 693 T HN -0.072 nan 8.240 nan 0.000 0.546 694 P HA 0.228 nan 4.420 nan 0.000 0.299 694 P C 0.303 177.422 177.300 -0.302 0.000 1.515 694 P CA 0.179 63.160 63.100 -0.199 0.000 0.770 694 P CB -0.518 31.090 31.700 -0.153 0.000 1.614 695 A N -1.376 121.302 122.820 -0.235 0.000 2.016 695 A HA 0.258 4.573 4.320 -0.008 0.000 0.202 695 A C 0.398 177.817 177.584 -0.275 0.000 1.632 695 A CA 0.255 52.156 52.037 -0.226 0.000 0.891 695 A CB -0.175 18.774 19.000 -0.085 0.000 1.103 695 A HN 0.162 nan 8.150 nan 0.000 0.547 696 F N 1.030 120.797 119.950 -0.304 0.000 2.449 696 F HA 0.450 4.972 4.527 -0.008 0.000 0.344 696 F C -2.037 173.542 175.800 -0.368 0.000 1.180 696 F CA -2.324 55.471 58.000 -0.341 0.000 1.209 696 F CB 1.356 40.300 39.000 -0.093 0.000 1.440 696 F HN 0.055 nan 8.300 nan 0.000 0.526 697 P HA -0.219 nan 4.420 nan 0.000 0.222 697 P C -0.345 176.929 177.300 -0.043 0.000 1.159 697 P CA 1.902 64.769 63.100 -0.389 0.000 0.920 697 P CB 0.273 31.578 31.700 -0.658 0.000 0.793 698 A N -3.389 119.536 122.820 0.175 0.000 2.587 698 A HA 0.443 4.759 4.320 -0.008 0.000 0.293 698 A C 0.790 178.695 177.584 0.534 0.000 1.087 698 A CA -0.687 51.540 52.037 0.316 0.000 0.692 698 A CB 0.204 19.356 19.000 0.253 0.000 1.291 698 A HN -0.059 nan 8.150 nan 0.000 0.407 699 L N -0.056 121.365 121.223 0.331 0.000 2.043 699 L HA -0.168 4.167 4.340 -0.008 0.000 0.212 699 L C 1.093 178.205 176.870 0.403 0.000 1.075 699 L CA 1.087 56.099 54.840 0.287 0.000 0.752 699 L CB -0.396 41.729 42.059 0.111 0.000 0.891 699 L HN 0.646 nan 8.230 nan 0.000 0.432 700 Q N -0.342 119.650 119.800 0.320 0.000 2.199 700 Q HA 0.459 4.795 4.340 -0.008 0.000 0.232 700 Q C -1.017 175.132 176.000 0.250 0.000 0.969 700 Q CA -0.409 55.530 55.803 0.227 0.000 0.925 700 Q CB 1.582 30.397 28.738 0.128 0.000 1.198 700 Q HN 0.248 nan 8.270 nan 0.000 0.494 701 Y N -3.246 117.036 120.300 -0.030 0.000 2.687 701 Y HA 0.407 4.952 4.550 -0.009 0.000 0.338 701 Y C -1.740 174.072 175.900 -0.146 0.000 1.189 701 Y CA -1.158 56.773 58.100 -0.281 0.000 1.097 701 Y CB 0.458 38.421 38.460 -0.829 0.000 1.342 701 Y HN 0.407 nan 8.280 nan 0.000 0.461 702 L N 3.146 124.379 121.223 0.016 0.000 2.363 702 L HA 0.290 4.626 4.340 -0.008 0.000 0.286 702 L C 1.262 178.223 176.870 0.152 0.000 1.106 702 L CA 0.109 54.979 54.840 0.050 0.000 0.859 702 L CB 1.081 43.140 42.059 0.001 0.000 1.223 702 L HN 0.943 nan 8.230 nan 0.000 0.446 703 E N 1.881 122.115 120.200 0.055 0.000 2.152 703 E HA -0.087 4.259 4.350 -0.008 0.000 0.192 703 E C 0.488 177.175 176.600 0.146 0.000 0.983 703 E CA 0.383 56.898 56.400 0.191 0.000 0.818 703 E CB 0.511 30.242 29.700 0.051 0.000 0.758 703 E HN 0.535 nan 8.360 nan 0.000 0.467 704 S N -0.791 114.989 115.700 0.134 0.000 2.537 704 S HA 0.490 4.956 4.470 -0.008 0.000 0.270 704 S C -1.612 173.117 174.600 0.214 0.000 1.142 704 S CA -0.856 57.434 58.200 0.150 0.000 0.870 704 S CB 2.058 65.327 63.200 0.114 0.000 1.112 704 S HN -0.053 nan 8.310 nan 0.000 0.466 705 V N 3.785 123.843 119.914 0.239 0.000 2.569 705 V HA 0.404 4.519 4.120 -0.008 0.000 0.301 705 V C -1.054 175.231 176.094 0.319 0.000 1.044 705 V CA -0.930 61.560 62.300 0.317 0.000 0.874 705 V CB 1.926 33.924 31.823 0.293 0.000 1.002 705 V HN 0.927 nan 8.190 nan 0.000 0.424 706 D N 3.758 124.311 120.400 0.256 0.000 2.401 706 D HA 0.035 4.670 4.640 -0.008 0.000 0.254 706 D C 0.409 176.756 176.300 0.079 0.000 1.192 706 D CA 0.317 54.398 54.000 0.135 0.000 0.885 706 D CB 1.273 42.130 40.800 0.094 0.000 1.147 706 D HN 0.686 nan 8.370 nan 0.000 0.478 707 E N 1.129 121.228 120.200 -0.169 0.000 2.406 707 E HA 0.175 4.520 4.350 -0.008 0.000 0.258 707 E C 0.945 177.241 176.600 -0.508 0.000 1.043 707 E CA 0.180 56.138 56.400 -0.737 0.000 0.929 707 E CB 0.104 29.303 29.700 -0.836 0.000 0.969 707 E HN 0.701 nan 8.360 nan 0.000 0.462 708 G N 2.945 111.433 108.800 -0.519 0.000 2.232 708 G HA2 -0.222 3.733 3.960 -0.008 0.000 0.226 708 G HA3 -0.222 3.733 3.960 -0.008 0.000 0.226 708 G C 0.466 175.351 174.900 -0.025 0.000 0.996 708 G CA -0.195 44.773 45.100 -0.221 0.000 0.626 708 G HN 0.865 nan 8.290 nan 0.000 0.509 709 G N -0.468 108.361 108.800 0.049 0.000 2.547 709 G HA2 0.590 4.546 3.960 -0.008 0.000 0.291 709 G HA3 0.590 4.546 3.960 -0.008 0.000 0.291 709 G C 1.327 176.337 174.900 0.182 0.000 1.211 709 G CA 0.430 45.593 45.100 0.106 0.000 0.950 709 G HN 0.740 nan 8.290 nan 0.000 0.504 710 V N 1.453 121.461 119.914 0.156 0.000 2.225 710 V HA -0.354 3.762 4.120 -0.008 0.000 0.252 710 V C 3.406 179.641 176.094 0.235 0.000 1.055 710 V CA 3.174 65.579 62.300 0.177 0.000 1.032 710 V CB -1.235 30.680 31.823 0.154 0.000 0.655 710 V HN 0.897 nan 8.190 nan 0.000 0.458 711 A N -0.991 122.011 122.820 0.302 0.000 2.009 711 A HA -0.323 3.992 4.320 -0.008 0.000 0.222 711 A C 2.096 179.768 177.584 0.147 0.000 1.175 711 A CA 2.474 54.624 52.037 0.189 0.000 0.651 711 A CB -0.857 18.248 19.000 0.176 0.000 0.815 711 A HN 0.849 nan 8.150 nan 0.000 0.459 712 W N 0.346 121.682 121.300 0.061 0.000 2.453 712 W HA 0.013 4.669 4.660 -0.007 0.000 0.289 712 W C 1.586 178.122 176.519 0.027 0.000 1.215 712 W CA 1.127 58.494 57.345 0.036 0.000 1.297 712 W CB -0.269 29.218 29.460 0.043 0.000 1.113 712 W HN 0.277 nan 8.180 nan 0.000 0.551 713 R N 0.601 121.297 120.500 0.326 0.000 2.346 713 R HA 0.062 4.397 4.340 -0.008 0.000 0.208 713 R C 0.775 177.134 176.300 0.099 0.000 1.052 713 R CA 0.648 56.878 56.100 0.215 0.000 1.116 713 R CB -0.347 30.058 30.300 0.174 0.000 1.003 713 R HN 0.042 nan 8.270 nan 0.000 0.482 714 A N -1.166 121.678 122.820 0.041 0.000 2.573 714 A HA 0.415 4.730 4.320 -0.008 0.000 0.269 714 A C 1.001 178.539 177.584 -0.078 0.000 0.901 714 A CA 0.106 52.141 52.037 -0.004 0.000 1.066 714 A CB 0.303 19.314 19.000 0.020 0.000 1.221 714 A HN 0.297 nan 8.150 nan 0.000 0.483 715 G N 0.078 108.789 108.800 -0.147 0.000 2.435 715 G HA2 -0.292 3.663 3.960 -0.008 0.000 0.245 715 G HA3 -0.292 3.663 3.960 -0.008 0.000 0.245 715 G C 0.443 175.167 174.900 -0.293 0.000 1.073 715 G CA 0.415 45.377 45.100 -0.230 0.000 0.638 715 G HN 0.776 nan 8.290 nan 0.000 0.521 716 L N 1.281 122.373 121.223 -0.219 0.000 2.653 716 L HA 0.209 4.544 4.340 -0.008 0.000 0.288 716 L C 1.146 177.850 176.870 -0.275 0.000 1.243 716 L CA 0.550 55.258 54.840 -0.220 0.000 0.906 716 L CB 0.078 42.008 42.059 -0.214 0.000 1.154 716 L HN 0.333 nan 8.230 nan 0.000 0.498 717 R N 2.808 123.172 120.500 -0.227 0.000 2.846 717 R HA 0.454 4.789 4.340 -0.008 0.000 0.263 717 R C -0.627 175.625 176.300 -0.080 0.000 1.080 717 R CA -1.192 54.779 56.100 -0.215 0.000 0.961 717 R CB 1.319 31.437 30.300 -0.302 0.000 1.231 717 R HN 0.564 nan 8.270 nan 0.000 0.465 718 M N 0.765 120.357 119.600 -0.014 0.000 2.239 718 M HA 0.160 4.635 4.480 -0.008 0.000 0.348 718 M C 0.721 177.004 176.300 -0.028 0.000 1.239 718 M CA 2.214 57.529 55.300 0.025 0.000 1.114 718 M CB 0.317 32.958 32.600 0.068 0.000 1.641 718 M HN 0.900 nan 8.290 nan 0.000 0.453 719 G N 3.282 112.050 108.800 -0.055 0.000 2.284 719 G HA2 -0.219 3.737 3.960 -0.008 0.000 0.230 719 G HA3 -0.219 3.737 3.960 -0.008 0.000 0.230 719 G C -0.433 174.336 174.900 -0.219 0.000 1.021 719 G CA 0.079 45.070 45.100 -0.182 0.000 0.619 719 G HN 0.718 nan 8.290 nan 0.000 0.510 720 D N 1.635 121.977 120.400 -0.096 0.000 2.451 720 D HA 0.401 5.036 4.640 -0.008 0.000 0.254 720 D C 0.499 176.774 176.300 -0.042 0.000 1.204 720 D CA 0.326 54.308 54.000 -0.029 0.000 0.896 720 D CB -0.063 40.695 40.800 -0.069 0.000 1.136 720 D HN 0.183 nan 8.370 nan 0.000 0.499 721 F N 1.743 121.656 119.950 -0.063 0.000 2.443 721 F HA 0.160 4.682 4.527 -0.007 0.000 0.353 721 F C 0.765 176.553 175.800 -0.021 0.000 1.101 721 F CA -0.845 57.139 58.000 -0.026 0.000 1.226 721 F CB 0.426 39.365 39.000 -0.101 0.000 1.140 721 F HN 0.160 nan 8.300 nan 0.000 0.557 722 L N 5.001 126.318 121.223 0.156 0.000 2.342 722 L HA 0.237 4.573 4.340 -0.008 0.000 0.285 722 L C 0.590 177.513 176.870 0.089 0.000 1.095 722 L CA 0.683 55.567 54.840 0.073 0.000 0.843 722 L CB -0.051 42.033 42.059 0.042 0.000 1.201 722 L HN 0.639 nan 8.230 nan 0.000 0.445 723 I N 2.001 122.602 120.570 0.052 0.000 2.628 723 I HA 0.116 4.282 4.170 -0.008 0.000 0.255 723 I C 0.203 176.335 176.117 0.025 0.000 1.119 723 I CA 0.399 61.724 61.300 0.042 0.000 1.448 723 I CB 0.234 38.248 38.000 0.023 0.000 1.133 723 I HN 0.554 nan 8.210 nan 0.000 0.438 724 E N 0.216 120.419 120.200 0.005 0.000 2.321 724 E HA 0.326 4.671 4.350 -0.008 0.000 0.281 724 E C -1.386 175.202 176.600 -0.020 0.000 0.910 724 E CA -0.340 56.058 56.400 -0.002 0.000 0.770 724 E CB 3.308 33.007 29.700 -0.002 0.000 1.225 724 E HN -0.242 nan 8.360 nan 0.000 0.417 725 V N 4.359 124.261 119.914 -0.020 0.000 2.259 725 V HA 0.191 4.307 4.120 -0.008 0.000 0.267 725 V C 0.586 176.662 176.094 -0.028 0.000 1.051 725 V CA 0.210 62.488 62.300 -0.036 0.000 0.830 725 V CB -0.604 31.196 31.823 -0.038 0.000 1.080 725 V HN 0.893 nan 8.190 nan 0.000 0.467 726 N N 3.197 121.880 118.700 -0.029 0.000 3.634 726 N HA -0.250 4.485 4.740 -0.008 0.000 0.229 726 N C 1.251 176.755 175.510 -0.009 0.000 0.175 726 N CA 1.342 54.382 53.050 -0.017 0.000 3.570 726 N CB -1.218 37.262 38.487 -0.013 0.000 1.183 726 N HN 0.658 nan 8.380 nan 0.000 0.257 727 G N 0.196 108.992 108.800 -0.006 0.000 2.485 727 G HA2 0.169 4.124 3.960 -0.008 0.000 0.192 727 G HA3 0.169 4.124 3.960 -0.008 0.000 0.192 727 G C -0.743 174.158 174.900 0.000 0.000 1.368 727 G CA -0.074 45.025 45.100 -0.002 0.000 0.685 727 G HN 0.301 nan 8.290 nan 0.000 0.608 728 Q N 1.692 121.493 119.800 0.002 0.000 2.549 728 Q HA -0.060 4.275 4.340 -0.008 0.000 0.347 728 Q C -0.362 175.644 176.000 0.010 0.000 1.081 728 Q CA 0.061 55.868 55.803 0.006 0.000 1.093 728 Q CB 0.314 29.055 28.738 0.006 0.000 1.067 728 Q HN 0.385 nan 8.270 nan 0.000 0.398 729 N N 2.332 121.042 118.700 0.016 0.000 2.420 729 N HA 0.026 4.761 4.740 -0.008 0.000 0.262 729 N C 0.275 175.806 175.510 0.034 0.000 1.144 729 N CA -0.019 53.045 53.050 0.023 0.000 0.952 729 N CB 1.051 39.553 38.487 0.025 0.000 1.081 729 N HN 0.511 nan 8.380 nan 0.000 0.480 730 V N 2.000 121.936 119.914 0.036 0.000 3.596 730 V HA 0.063 4.178 4.120 -0.008 0.000 0.289 730 V C 1.807 177.947 176.094 0.077 0.000 1.336 730 V CA -0.032 62.297 62.300 0.049 0.000 1.137 730 V CB -0.215 31.627 31.823 0.031 0.000 0.966 730 V HN 0.348 nan 8.190 nan 0.000 0.428 731 V N 2.164 122.126 119.914 0.080 0.000 2.324 731 V HA -0.228 3.888 4.120 -0.008 0.000 0.250 731 V C 2.204 178.375 176.094 0.127 0.000 1.060 731 V CA 2.744 65.106 62.300 0.103 0.000 1.042 731 V CB -0.768 31.104 31.823 0.082 0.000 0.650 731 V HN 0.929 nan 8.190 nan 0.000 0.450 732 K N -0.248 120.236 120.400 0.140 0.000 2.726 732 K HA 0.411 4.726 4.320 -0.008 0.000 0.209 732 K C -0.688 176.040 176.600 0.213 0.000 1.082 732 K CA -0.173 56.237 56.287 0.206 0.000 1.081 732 K CB 0.666 33.363 32.500 0.329 0.000 0.830 732 K HN 0.247 nan 8.250 nan 0.000 0.470 733 V N 0.808 120.806 119.914 0.140 0.000 2.630 733 V HA 0.457 4.573 4.120 -0.008 0.000 0.305 733 V C 0.882 177.039 176.094 0.105 0.000 1.046 733 V CA -0.922 61.448 62.300 0.116 0.000 0.934 733 V CB 1.554 33.420 31.823 0.072 0.000 1.003 733 V HN 0.444 nan 8.190 nan 0.000 0.451 734 G N 0.041 108.902 108.800 0.102 0.000 2.614 734 G HA2 0.140 4.095 3.960 -0.008 0.000 0.239 734 G HA3 0.140 4.095 3.960 -0.008 0.000 0.239 734 G C 0.593 175.546 174.900 0.088 0.000 1.240 734 G CA 0.336 45.496 45.100 0.100 0.000 0.842 734 G HN 1.003 nan 8.290 nan 0.000 0.584 735 H N 0.974 120.057 119.070 0.021 0.000 2.254 735 H HA -0.144 4.406 4.556 -0.009 0.000 0.294 735 H C 2.624 177.955 175.328 0.004 0.000 1.071 735 H CA 2.243 58.294 56.048 0.006 0.000 1.228 735 H CB 0.058 29.813 29.762 -0.011 0.000 1.358 735 H HN 0.496 nan 8.280 nan 0.000 0.495 736 R N -0.186 120.378 120.500 0.106 0.000 2.371 736 R HA -0.176 4.159 4.340 -0.008 0.000 0.226 736 R C 1.996 178.282 176.300 -0.024 0.000 1.132 736 R CA 1.325 57.447 56.100 0.037 0.000 1.027 736 R CB -0.113 30.240 30.300 0.087 0.000 0.848 736 R HN 0.468 nan 8.270 nan 0.000 0.479 737 Q N 0.449 120.234 119.800 -0.025 0.000 2.274 737 Q HA 0.017 4.353 4.340 -0.008 0.000 0.198 737 Q C 1.984 177.955 176.000 -0.049 0.000 0.955 737 Q CA 0.826 56.618 55.803 -0.019 0.000 0.859 737 Q CB 0.070 28.816 28.738 0.014 0.000 0.956 737 Q HN 0.052 nan 8.270 nan 0.000 0.516 738 V N 0.455 120.328 119.914 -0.068 0.000 2.469 738 V HA -0.241 3.874 4.120 -0.008 0.000 0.251 738 V C 2.214 178.235 176.094 -0.122 0.000 1.064 738 V CA 1.597 63.850 62.300 -0.078 0.000 1.066 738 V CB -0.656 31.122 31.823 -0.076 0.000 0.667 738 V HN 0.220 nan 8.190 nan 0.000 0.461 739 V N 0.520 120.311 119.914 -0.205 0.000 2.216 739 V HA -0.318 3.798 4.120 -0.008 0.000 0.243 739 V C 2.108 178.142 176.094 -0.100 0.000 1.044 739 V CA 2.619 64.802 62.300 -0.195 0.000 0.995 739 V CB -1.076 30.598 31.823 -0.249 0.000 0.633 739 V HN 0.613 nan 8.190 nan 0.000 0.446 740 N N -0.352 118.304 118.700 -0.073 0.000 2.122 740 N HA -0.315 4.420 4.740 -0.008 0.000 0.199 740 N C 1.827 177.318 175.510 -0.031 0.000 1.007 740 N CA 2.092 55.119 53.050 -0.038 0.000 0.892 740 N CB -0.282 38.191 38.487 -0.023 0.000 1.050 740 N HN 0.421 nan 8.380 nan 0.000 0.468 741 M N 0.794 120.372 119.600 -0.037 0.000 2.200 741 M HA -0.192 4.283 4.480 -0.008 0.000 0.261 741 M C 2.190 178.469 176.300 -0.035 0.000 1.074 741 M CA 1.591 56.873 55.300 -0.029 0.000 1.098 741 M CB -0.638 31.944 32.600 -0.030 0.000 1.268 741 M HN 0.142 nan 8.290 nan 0.000 0.432 742 I N -0.177 120.360 120.570 -0.056 0.000 2.210 742 I HA -0.454 3.711 4.170 -0.008 0.000 0.249 742 I C 2.572 178.659 176.117 -0.050 0.000 1.047 742 I CA 1.693 62.945 61.300 -0.080 0.000 1.323 742 I CB -0.621 37.323 38.000 -0.094 0.000 1.017 742 I HN 0.384 nan 8.210 nan 0.000 0.427 743 R N -0.025 120.464 120.500 -0.019 0.000 2.066 743 R HA -0.201 4.135 4.340 -0.008 0.000 0.232 743 R C 2.222 178.543 176.300 0.036 0.000 1.131 743 R CA 1.437 57.551 56.100 0.024 0.000 0.955 743 R CB -0.541 29.765 30.300 0.011 0.000 0.851 743 R HN 0.477 nan 8.270 nan 0.000 0.432 744 Q N 0.518 120.328 119.800 0.016 0.000 2.124 744 Q HA -0.187 4.149 4.340 -0.008 0.000 0.215 744 Q C 1.312 177.333 176.000 0.035 0.000 1.015 744 Q CA 2.019 57.834 55.803 0.019 0.000 0.890 744 Q CB -0.464 28.279 28.738 0.009 0.000 0.966 744 Q HN 0.464 nan 8.270 nan 0.000 0.412 745 G N -0.366 108.457 108.800 0.039 0.000 3.352 745 G HA2 0.240 4.195 3.960 -0.008 0.000 0.236 745 G HA3 0.240 4.195 3.960 -0.008 0.000 0.236 745 G C 0.780 175.750 174.900 0.117 0.000 1.324 745 G CA 0.357 45.495 45.100 0.064 0.000 1.404 745 G HN 0.670 nan 8.290 nan 0.000 0.542 746 G N 1.705 110.564 108.800 0.100 0.000 2.738 746 G HA2 -0.438 3.518 3.960 -0.008 0.000 0.391 746 G HA3 -0.438 3.518 3.960 -0.008 0.000 0.391 746 G C 1.255 176.268 174.900 0.189 0.000 1.049 746 G CA 0.814 45.982 45.100 0.112 0.000 0.855 746 G HN 0.506 nan 8.290 nan 0.000 0.757 747 N N 1.794 120.572 118.700 0.130 0.000 2.314 747 N HA 0.112 4.847 4.740 -0.008 0.000 0.200 747 N C 0.591 176.212 175.510 0.186 0.000 1.135 747 N CA 1.136 54.235 53.050 0.082 0.000 0.835 747 N CB 0.361 38.839 38.487 -0.016 0.000 0.989 747 N HN 0.811 nan 8.380 nan 0.000 0.478 748 T N -1.451 113.286 114.554 0.305 0.000 2.876 748 T HA 0.657 5.003 4.350 -0.008 0.000 0.289 748 T C -0.759 174.119 174.700 0.297 0.000 1.014 748 T CA -0.795 61.479 62.100 0.289 0.000 0.986 748 T CB 2.343 71.296 68.868 0.142 0.000 1.021 748 T HN -0.047 nan 8.240 nan 0.000 0.458 749 L N 3.117 124.480 121.223 0.233 0.000 2.580 749 L HA 0.557 4.892 4.340 -0.008 0.000 0.266 749 L C -0.950 175.911 176.870 -0.015 0.000 0.955 749 L CA -0.645 54.182 54.840 -0.022 0.000 0.886 749 L CB 2.110 43.871 42.059 -0.496 0.000 1.263 749 L HN 0.943 nan 8.230 nan 0.000 0.406 750 M N 5.978 125.564 119.600 -0.024 0.000 2.113 750 M HA 0.631 5.106 4.480 -0.008 0.000 0.352 750 M C -1.869 174.400 176.300 -0.052 0.000 1.170 750 M CA -0.345 54.942 55.300 -0.021 0.000 1.053 750 M CB 1.389 33.986 32.600 -0.005 0.000 1.601 750 M HN 0.539 nan 8.290 nan 0.000 0.459 751 V N 5.843 125.720 119.914 -0.062 0.000 3.049 751 V HA 0.622 4.737 4.120 -0.008 0.000 0.309 751 V C -1.774 174.281 176.094 -0.064 0.000 1.148 751 V CA -0.725 61.528 62.300 -0.078 0.000 0.990 751 V CB 2.659 34.401 31.823 -0.135 0.000 1.039 751 V HN 0.977 nan 8.190 nan 0.000 0.430 752 K N 4.350 124.719 120.400 -0.051 0.000 2.463 752 K HA 0.794 5.109 4.320 -0.008 0.000 0.255 752 K C -1.082 175.497 176.600 -0.034 0.000 0.942 752 K CA -0.464 55.799 56.287 -0.039 0.000 0.814 752 K CB 1.854 34.340 32.500 -0.024 0.000 1.122 752 K HN 0.865 nan 8.250 nan 0.000 0.425 753 V N 0.375 120.266 119.914 -0.038 0.000 3.119 753 V HA 0.794 4.909 4.120 -0.008 0.000 0.311 753 V C -0.841 175.248 176.094 -0.009 0.000 1.259 753 V CA -0.814 61.475 62.300 -0.017 0.000 1.067 753 V CB 1.688 33.483 31.823 -0.045 0.000 1.123 753 V HN 0.469 nan 8.190 nan 0.000 0.463 754 V N -1.318 118.609 119.914 0.022 0.000 2.733 754 V HA 0.759 4.874 4.120 -0.008 0.000 0.306 754 V C -0.466 175.645 176.094 0.029 0.000 1.084 754 V CA -0.522 61.782 62.300 0.007 0.000 0.905 754 V CB 1.358 33.170 31.823 -0.018 0.000 1.010 754 V HN 1.250 nan 8.190 nan 0.000 0.424 755 M N 4.833 124.431 119.600 -0.004 0.000 2.247 755 M HA 0.796 5.271 4.480 -0.008 0.000 0.326 755 M C -0.842 175.457 176.300 -0.003 0.000 1.134 755 M CA 0.194 55.492 55.300 -0.003 0.000 1.136 755 M CB 1.511 34.093 32.600 -0.029 0.000 1.454 755 M HN 0.652 nan 8.290 nan 0.000 0.467 756 V N 2.881 122.798 119.914 0.005 0.000 2.610 756 V HA 0.276 4.392 4.120 -0.008 0.000 0.288 756 V C -0.860 175.243 176.094 0.016 0.000 1.055 756 V CA -0.735 61.562 62.300 -0.005 0.000 0.902 756 V CB 1.525 33.314 31.823 -0.057 0.000 1.030 756 V HN 0.892 nan 8.190 nan 0.000 0.448 757 T N 6.702 121.278 114.554 0.036 0.000 3.005 757 T HA 0.523 4.868 4.350 -0.008 0.000 0.323 757 T C 0.117 174.862 174.700 0.075 0.000 1.131 757 T CA -0.288 61.836 62.100 0.040 0.000 0.977 757 T CB -0.219 68.664 68.868 0.026 0.000 1.055 757 T HN 0.668 nan 8.240 nan 0.000 0.562 758 R N 0.000 120.543 120.500 0.071 0.000 2.786 758 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 758 R CA 0.000 56.161 56.100 0.101 0.000 0.921 758 R CB 0.000 30.345 30.300 0.076 0.000 0.687 758 R HN 0.000 nan 8.270 nan 0.000 0.535