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 3ktr_1_A DATA FIRST_RESID 543 DATA SEQUENCE SPLTASMLAS APPQEQKQML GERLFPLIQA MHPTLAGKIT GMLLEIDNSE DATA SEQUENCE LLHMLESPES LRSKVDEAVA VLQAHQAKEA A 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 543 S HA 0.000 nan 4.470 nan 0.000 0.327 543 S C 0.000 174.605 174.600 0.009 0.000 1.055 543 S CA 0.000 58.205 58.200 0.007 0.000 1.107 543 S CB 0.000 63.204 63.200 0.007 0.000 0.593 544 P HA 0.381 nan 4.420 nan 0.000 0.272 544 P C -0.765 176.541 177.300 0.011 0.000 1.230 544 P CA -0.739 62.368 63.100 0.010 0.000 0.788 544 P CB 0.365 32.071 31.700 0.009 0.000 0.949 545 L N 1.131 122.361 121.223 0.013 0.000 2.319 545 L HA 0.388 4.760 4.340 0.053 0.000 0.280 545 L C 0.209 177.087 176.870 0.014 0.000 1.099 545 L CA 0.731 55.579 54.840 0.014 0.000 0.828 545 L CB 0.401 42.470 42.059 0.016 0.000 1.150 545 L HN 0.411 nan 8.230 nan 0.000 0.442 546 T N 3.092 117.654 114.554 0.013 0.000 2.932 546 T HA 0.617 4.999 4.350 0.053 0.000 0.289 546 T C 1.085 175.793 174.700 0.013 0.000 1.039 546 T CA -0.020 62.087 62.100 0.013 0.000 1.024 546 T CB 1.642 70.516 68.868 0.011 0.000 1.090 546 T HN 0.770 nan 8.240 nan 0.000 0.496 547 A N 1.956 124.784 122.820 0.014 0.000 1.978 547 A HA -0.006 4.346 4.320 0.053 0.000 0.220 547 A C 2.459 180.049 177.584 0.010 0.000 1.170 547 A CA 2.310 54.355 52.037 0.014 0.000 0.636 547 A CB -0.939 18.069 19.000 0.014 0.000 0.810 547 A HN 0.736 nan 8.150 nan 0.000 0.448 548 S N -0.880 114.826 115.700 0.009 0.000 2.383 548 S HA -0.094 4.408 4.470 0.053 0.000 0.227 548 S C 2.002 176.606 174.600 0.007 0.000 1.026 548 S CA 1.416 59.620 58.200 0.007 0.000 0.981 548 S CB -0.337 62.867 63.200 0.006 0.000 0.818 548 S HN 0.590 nan 8.310 nan 0.000 0.472 549 M N 0.793 120.398 119.600 0.008 0.000 2.080 549 M HA -0.131 4.381 4.480 0.053 0.000 0.260 549 M C 1.882 178.186 176.300 0.007 0.000 1.068 549 M CA 1.546 56.851 55.300 0.007 0.000 1.109 549 M CB -0.510 32.095 32.600 0.008 0.000 1.342 549 M HN 0.287 nan 8.290 nan 0.000 0.405 550 L N -0.647 120.581 121.223 0.009 0.000 2.083 550 L HA -0.163 4.209 4.340 0.053 0.000 0.209 550 L C 2.643 179.517 176.870 0.007 0.000 1.083 550 L CA 1.050 55.895 54.840 0.009 0.000 0.752 550 L CB -0.809 41.257 42.059 0.011 0.000 0.899 550 L HN 0.307 nan 8.230 nan 0.000 0.433 551 A N -0.880 121.944 122.820 0.007 0.000 2.070 551 A HA -0.159 4.193 4.320 0.053 0.000 0.220 551 A C 2.374 179.961 177.584 0.004 0.000 1.159 551 A CA 1.772 53.812 52.037 0.005 0.000 0.656 551 A CB -0.452 18.551 19.000 0.005 0.000 0.800 551 A HN 0.383 nan 8.150 nan 0.000 0.453 552 S N -0.659 115.043 115.700 0.004 0.000 2.603 552 S HA 0.390 4.892 4.470 0.053 0.000 0.229 552 S C 0.731 175.332 174.600 0.003 0.000 0.972 552 S CA 0.512 58.714 58.200 0.003 0.000 0.935 552 S CB -0.275 62.927 63.200 0.003 0.000 0.769 552 S HN 0.768 nan 8.310 nan 0.000 0.536 553 A N 1.871 124.693 122.820 0.003 0.000 2.374 553 A HA 0.721 5.073 4.320 0.053 0.000 0.317 553 A C -2.940 174.645 177.584 0.002 0.000 1.094 553 A CA -2.183 49.855 52.037 0.002 0.000 0.765 553 A CB 0.606 19.608 19.000 0.003 0.000 1.268 553 A HN 0.000 nan 8.150 nan 0.000 0.438 554 P HA 0.068 nan 4.420 nan 0.000 0.265 554 P C -1.764 175.537 177.300 0.002 0.000 1.187 554 P CA -0.677 62.423 63.100 0.001 0.000 0.766 554 P CB 0.185 31.885 31.700 -0.000 0.000 0.820 555 P HA -0.258 nan 4.420 nan 0.000 0.218 555 P C 1.494 178.795 177.300 0.003 0.000 1.154 555 P CA 1.664 64.766 63.100 0.003 0.000 0.872 555 P CB 0.063 31.764 31.700 0.002 0.000 0.790 556 Q N -0.217 119.583 119.800 0.001 0.000 2.167 556 Q HA -0.139 4.232 4.340 0.053 0.000 0.202 556 Q C 2.189 178.188 176.000 -0.000 0.000 0.970 556 Q CA 1.467 57.270 55.803 0.000 0.000 0.855 556 Q CB -0.479 28.258 28.738 -0.002 0.000 0.911 556 Q HN 0.339 nan 8.270 nan 0.000 0.438 557 E N -0.522 119.678 120.200 -0.000 0.000 2.107 557 E HA -0.188 4.194 4.350 0.053 0.000 0.191 557 E C 2.017 178.618 176.600 0.002 0.000 0.982 557 E CA 0.864 57.264 56.400 -0.001 0.000 0.809 557 E CB 0.044 29.744 29.700 -0.001 0.000 0.756 557 E HN 0.470 nan 8.360 nan 0.000 0.459 558 Q N 0.623 120.426 119.800 0.004 0.000 2.096 558 Q HA -0.180 4.192 4.340 0.053 0.000 0.204 558 Q C 2.092 178.097 176.000 0.009 0.000 0.982 558 Q CA 0.994 56.801 55.803 0.007 0.000 0.850 558 Q CB -0.027 28.716 28.738 0.008 0.000 0.901 558 Q HN 0.058 nan 8.270 nan 0.000 0.422 559 K N 0.714 121.119 120.400 0.008 0.000 2.063 559 K HA -0.206 4.145 4.320 0.053 0.000 0.208 559 K C 2.050 178.656 176.600 0.010 0.000 1.048 559 K CA 1.341 57.634 56.287 0.010 0.000 0.928 559 K CB -0.240 32.264 32.500 0.008 0.000 0.713 559 K HN 0.147 nan 8.250 nan 0.000 0.442 560 Q N 0.795 120.597 119.800 0.004 0.000 2.084 560 Q HA -0.013 4.359 4.340 0.053 0.000 0.202 560 Q C 2.072 178.074 176.000 0.004 0.000 0.978 560 Q CA 1.543 57.345 55.803 -0.001 0.000 0.844 560 Q CB -0.086 28.646 28.738 -0.010 0.000 0.898 560 Q HN 0.264 nan 8.270 nan 0.000 0.426 561 M N -0.728 118.876 119.600 0.007 0.000 2.117 561 M HA -0.159 4.353 4.480 0.053 0.000 0.262 561 M C 2.003 178.315 176.300 0.020 0.000 1.065 561 M CA 1.326 56.632 55.300 0.011 0.000 1.114 561 M CB -0.288 32.317 32.600 0.009 0.000 1.361 561 M HN 0.226 nan 8.290 nan 0.000 0.408 562 L N -0.527 120.709 121.223 0.022 0.000 2.046 562 L HA -0.132 4.240 4.340 0.053 0.000 0.208 562 L C 2.697 179.592 176.870 0.042 0.000 1.077 562 L CA 1.392 56.249 54.840 0.029 0.000 0.747 562 L CB -1.215 40.859 42.059 0.026 0.000 0.896 562 L HN 0.421 nan 8.230 nan 0.000 0.432 563 G N -0.726 108.100 108.800 0.043 0.000 2.422 563 G HA2 -0.219 3.773 3.960 0.053 0.000 0.218 563 G HA3 -0.219 3.773 3.960 0.053 0.000 0.218 563 G C 1.425 176.382 174.900 0.095 0.000 1.146 563 G CA 0.347 45.489 45.100 0.070 0.000 0.769 563 G HN 0.288 nan 8.290 nan 0.000 0.547 564 E N 0.553 120.785 120.200 0.054 0.000 2.118 564 E HA -0.107 4.275 4.350 0.053 0.000 0.195 564 E C 2.716 179.372 176.600 0.093 0.000 0.992 564 E CA 0.700 57.134 56.400 0.057 0.000 0.804 564 E CB -0.128 29.584 29.700 0.021 0.000 0.741 564 E HN 0.267 nan 8.360 nan 0.000 0.458 565 R N 0.175 120.718 120.500 0.072 0.000 2.100 565 R HA 0.103 4.475 4.340 0.053 0.000 0.220 565 R C 2.598 178.940 176.300 0.070 0.000 1.091 565 R CA 0.306 56.444 56.100 0.062 0.000 0.986 565 R CB -0.745 29.577 30.300 0.038 0.000 0.888 565 R HN 0.219 nan 8.270 nan 0.000 0.444 566 L N -0.189 121.082 121.223 0.080 0.000 2.109 566 L HA -0.069 4.303 4.340 0.053 0.000 0.207 566 L C 2.277 179.194 176.870 0.079 0.000 1.086 566 L CA 0.819 55.697 54.840 0.065 0.000 0.760 566 L CB -0.445 41.650 42.059 0.061 0.000 0.910 566 L HN 0.000 nan 8.230 nan 0.000 0.437 567 F N 2.070 122.023 119.950 0.005 0.000 2.069 567 F HA -0.147 4.411 4.527 0.052 0.000 0.298 567 F C -0.488 175.318 175.800 0.009 0.000 1.113 567 F CA 1.603 59.608 58.000 0.008 0.000 1.214 567 F CB -1.440 37.564 39.000 0.007 0.000 0.978 567 F HN 0.047 nan 8.300 nan 0.000 0.474 568 P HA -0.182 nan 4.420 nan 0.000 0.218 568 P C 2.018 179.236 177.300 -0.137 0.000 1.148 568 P CA 1.771 64.837 63.100 -0.055 0.000 0.822 568 P CB -0.264 31.471 31.700 0.059 0.000 0.784 569 L N -1.374 119.793 121.223 -0.094 0.000 2.044 569 L HA -0.098 4.274 4.340 0.053 0.000 0.205 569 L C 2.663 179.459 176.870 -0.122 0.000 1.075 569 L CA 1.271 56.060 54.840 -0.085 0.000 0.747 569 L CB -0.888 41.143 42.059 -0.047 0.000 0.903 569 L HN -0.135 nan 8.230 nan 0.000 0.435 570 I N -0.340 120.137 120.570 -0.156 0.000 2.226 570 I HA -0.309 3.893 4.170 0.053 0.000 0.245 570 I C 2.753 178.737 176.117 -0.221 0.000 1.100 570 I CA 1.297 62.508 61.300 -0.148 0.000 1.374 570 I CB -0.303 37.624 38.000 -0.123 0.000 1.057 570 I HN 0.376 nan 8.210 nan 0.000 0.413 571 Q N 1.119 120.652 119.800 -0.444 0.000 2.170 571 Q HA -0.228 4.144 4.340 0.053 0.000 0.203 571 Q C 2.309 178.183 176.000 -0.209 0.000 0.976 571 Q CA 1.760 57.317 55.803 -0.410 0.000 0.858 571 Q CB -0.067 28.293 28.738 -0.630 0.000 0.907 571 Q HN 0.557 nan 8.270 nan 0.000 0.433 572 A N 0.554 123.267 122.820 -0.179 0.000 1.933 572 A HA -0.202 4.150 4.320 0.053 0.000 0.218 572 A C 1.988 179.484 177.584 -0.146 0.000 1.175 572 A CA 1.738 53.699 52.037 -0.126 0.000 0.628 572 A CB -0.471 18.470 19.000 -0.100 0.000 0.814 572 A HN 0.485 nan 8.150 nan 0.000 0.444 573 M N -1.673 117.827 119.600 -0.166 0.000 2.193 573 M HA 0.019 4.531 4.480 0.053 0.000 0.265 573 M C 0.094 176.073 176.300 -0.534 0.000 1.071 573 M CA 1.028 56.157 55.300 -0.284 0.000 1.140 573 M CB 0.024 32.527 32.600 -0.162 0.000 1.369 573 M HN 0.315 nan 8.290 nan 0.000 0.423 574 H N -1.223 117.796 119.070 -0.085 0.000 2.699 574 H HA 0.229 4.815 4.556 0.051 0.000 0.256 574 H C -2.170 173.110 175.328 -0.080 0.000 1.376 574 H CA -1.278 54.730 56.048 -0.067 0.000 1.549 574 H CB 0.758 30.487 29.762 -0.056 0.000 1.686 574 H HN -0.058 nan 8.280 nan 0.000 0.550 575 P HA -0.123 nan 4.420 nan 0.000 0.216 575 P C 1.521 178.837 177.300 0.027 0.000 1.150 575 P CA 1.369 64.460 63.100 -0.015 0.000 0.837 575 P CB 0.432 32.124 31.700 -0.013 0.000 0.786 576 T N -0.486 114.098 114.554 0.050 0.000 2.770 576 T HA -0.007 4.375 4.350 0.053 0.000 0.263 576 T C 1.513 176.245 174.700 0.054 0.000 1.039 576 T CA 0.987 63.118 62.100 0.052 0.000 1.142 576 T CB -0.656 68.241 68.868 0.048 0.000 0.868 576 T HN 0.085 nan 8.240 nan 0.000 0.435 577 L N 0.757 122.010 121.223 0.050 0.000 2.591 577 L HA 0.299 4.670 4.340 0.053 0.000 0.228 577 L C 2.721 179.613 176.870 0.036 0.000 1.133 577 L CA -0.092 54.763 54.840 0.025 0.000 0.880 577 L CB -0.561 41.475 42.059 -0.038 0.000 1.033 577 L HN 0.212 nan 8.230 nan 0.000 0.450 578 A N 1.038 123.883 122.820 0.041 0.000 1.892 578 A HA -0.177 4.175 4.320 0.053 0.000 0.218 578 A C 2.395 180.083 177.584 0.173 0.000 1.188 578 A CA 2.014 54.046 52.037 -0.008 0.000 0.631 578 A CB -1.075 17.760 19.000 -0.274 0.000 0.822 578 A HN 0.425 nan 8.150 nan 0.000 0.447 579 G N -0.476 108.509 108.800 0.308 0.000 2.418 579 G HA2 -0.275 3.717 3.960 0.053 0.000 0.217 579 G HA3 -0.275 3.717 3.960 0.053 0.000 0.217 579 G C 1.650 176.639 174.900 0.147 0.000 1.158 579 G CA 1.572 46.847 45.100 0.292 0.000 0.771 579 G HN 0.555 nan 8.290 nan 0.000 0.545 580 K N 0.644 121.100 120.400 0.094 0.000 2.062 580 K HA 0.133 4.484 4.320 0.053 0.000 0.205 580 K C 2.382 179.002 176.600 0.034 0.000 1.051 580 K CA 0.779 57.096 56.287 0.050 0.000 0.941 580 K CB -0.512 32.008 32.500 0.033 0.000 0.719 580 K HN 0.371 nan 8.250 nan 0.000 0.440 581 I N 0.455 121.040 120.570 0.025 0.000 2.179 581 I HA -0.294 3.908 4.170 0.053 0.000 0.242 581 I C 1.892 178.026 176.117 0.029 0.000 1.088 581 I CA 1.672 62.973 61.300 0.001 0.000 1.357 581 I CB -0.595 37.386 38.000 -0.032 0.000 1.051 581 I HN 0.188 nan 8.210 nan 0.000 0.409 582 T N 0.578 115.177 114.554 0.075 0.000 2.684 582 T HA -0.160 4.222 4.350 0.053 0.000 0.267 582 T C 1.978 176.721 174.700 0.071 0.000 1.036 582 T CA 1.579 63.740 62.100 0.102 0.000 1.148 582 T CB -0.905 68.099 68.868 0.228 0.000 0.863 582 T HN 0.602 nan 8.240 nan 0.000 0.436 583 G N 1.273 110.111 108.800 0.064 0.000 2.469 583 G HA2 -0.249 3.743 3.960 0.053 0.000 0.219 583 G HA3 -0.249 3.743 3.960 0.053 0.000 0.219 583 G C 1.573 176.484 174.900 0.018 0.000 1.150 583 G CA 0.982 46.103 45.100 0.036 0.000 0.763 583 G HN 0.422 nan 8.290 nan 0.000 0.561 584 M N -0.123 119.484 119.600 0.011 0.000 2.117 584 M HA 0.058 4.570 4.480 0.053 0.000 0.262 584 M C 2.541 178.841 176.300 0.001 0.000 1.065 584 M CA 1.140 56.437 55.300 -0.005 0.000 1.114 584 M CB -0.360 32.230 32.600 -0.016 0.000 1.361 584 M HN 0.133 nan 8.290 nan 0.000 0.408 585 L N -0.250 120.979 121.223 0.010 0.000 2.217 585 L HA -0.135 4.237 4.340 0.053 0.000 0.211 585 L C 2.155 179.035 176.870 0.016 0.000 1.107 585 L CA 0.677 55.524 54.840 0.012 0.000 0.783 585 L CB -0.573 41.495 42.059 0.015 0.000 0.919 585 L HN 0.351 nan 8.230 nan 0.000 0.442 586 L N -0.128 121.108 121.223 0.021 0.000 2.450 586 L HA -0.163 4.209 4.340 0.053 0.000 0.224 586 L C 2.194 179.071 176.870 0.012 0.000 1.149 586 L CA 0.781 55.633 54.840 0.020 0.000 0.816 586 L CB -0.415 41.658 42.059 0.023 0.000 0.932 586 L HN 0.354 nan 8.230 nan 0.000 0.449 587 E N 0.293 120.498 120.200 0.007 0.000 2.268 587 E HA -0.063 4.319 4.350 0.053 0.000 0.195 587 E C 0.722 177.325 176.600 0.006 0.000 0.995 587 E CA 0.299 56.701 56.400 0.003 0.000 0.836 587 E CB 0.066 29.764 29.700 -0.004 0.000 0.763 587 E HN 0.461 nan 8.360 nan 0.000 0.491 588 I N 2.388 122.964 120.570 0.010 0.000 2.754 588 I HA -0.056 4.146 4.170 0.053 0.000 0.285 588 I C 0.439 176.565 176.117 0.016 0.000 1.166 588 I CA -0.395 60.913 61.300 0.014 0.000 1.417 588 I CB 0.381 38.392 38.000 0.019 0.000 1.382 588 I HN -0.091 nan 8.210 nan 0.000 0.588 589 D N 4.352 124.761 120.400 0.016 0.000 2.472 589 D HA -0.048 4.624 4.640 0.053 0.000 0.237 589 D C 1.002 177.315 176.300 0.022 0.000 1.141 589 D CA 0.248 54.258 54.000 0.016 0.000 0.875 589 D CB 0.403 41.211 40.800 0.013 0.000 1.192 589 D HN 0.376 nan 8.370 nan 0.000 0.450 590 N N 0.476 119.188 118.700 0.019 0.000 2.166 590 N HA -0.130 4.642 4.740 0.053 0.000 0.186 590 N C 1.594 177.122 175.510 0.029 0.000 1.019 590 N CA 0.712 53.776 53.050 0.022 0.000 0.856 590 N CB -0.113 38.384 38.487 0.017 0.000 0.993 590 N HN 0.193 nan 8.380 nan 0.000 0.426 591 S N 0.638 116.354 115.700 0.027 0.000 2.368 591 S HA -0.157 4.345 4.470 0.053 0.000 0.225 591 S C 1.836 176.469 174.600 0.056 0.000 1.030 591 S CA 0.982 59.202 58.200 0.033 0.000 0.999 591 S CB -0.154 63.056 63.200 0.017 0.000 0.844 591 S HN 0.467 nan 8.310 nan 0.000 0.459 592 E N 0.820 121.054 120.200 0.056 0.000 2.106 592 E HA -0.075 4.307 4.350 0.053 0.000 0.192 592 E C 1.928 178.587 176.600 0.098 0.000 0.984 592 E CA 0.690 57.145 56.400 0.091 0.000 0.806 592 E CB -0.112 29.628 29.700 0.066 0.000 0.750 592 E HN 0.421 nan 8.360 nan 0.000 0.458 593 L N 0.517 121.776 121.223 0.059 0.000 2.046 593 L HA -0.199 4.173 4.340 0.053 0.000 0.208 593 L C 2.544 179.439 176.870 0.042 0.000 1.077 593 L CA 0.793 55.658 54.840 0.042 0.000 0.747 593 L CB -0.374 41.704 42.059 0.031 0.000 0.896 593 L HN 0.270 nan 8.230 nan 0.000 0.432 594 L N -0.825 120.430 121.223 0.053 0.000 2.042 594 L HA -0.320 4.052 4.340 0.053 0.000 0.210 594 L C 2.745 179.662 176.870 0.079 0.000 1.076 594 L CA 1.568 56.441 54.840 0.055 0.000 0.749 594 L CB -0.821 41.270 42.059 0.053 0.000 0.893 594 L HN 0.445 nan 8.230 nan 0.000 0.432 595 H N 0.024 119.098 119.070 0.006 0.000 2.352 595 H HA -0.211 4.346 4.556 0.001 0.000 0.299 595 H C 2.313 177.645 175.328 0.006 0.000 1.097 595 H CA 1.846 57.897 56.048 0.005 0.000 1.311 595 H CB 0.116 29.881 29.762 0.004 0.000 1.377 595 H HN 0.296 nan 8.280 nan 0.000 0.504 596 M N 0.276 119.797 119.600 -0.132 0.000 2.159 596 M HA -0.145 4.367 4.480 0.053 0.000 0.263 596 M C 2.583 178.809 176.300 -0.123 0.000 1.063 596 M CA 1.078 56.269 55.300 -0.182 0.000 1.110 596 M CB -0.039 32.520 32.600 -0.069 0.000 1.374 596 M HN 0.235 nan 8.290 nan 0.000 0.411 597 L N -0.276 120.912 121.223 -0.059 0.000 2.201 597 L HA -0.180 4.192 4.340 0.053 0.000 0.212 597 L C 2.015 178.861 176.870 -0.041 0.000 1.105 597 L CA 1.190 56.010 54.840 -0.034 0.000 0.775 597 L CB -0.352 41.705 42.059 -0.004 0.000 0.913 597 L HN 0.350 nan 8.230 nan 0.000 0.440 598 E N -1.602 118.568 120.200 -0.051 0.000 2.385 598 E HA -0.028 4.354 4.350 0.053 0.000 0.194 598 E C 0.669 177.228 176.600 -0.067 0.000 1.013 598 E CA 0.137 56.518 56.400 -0.032 0.000 0.866 598 E CB 0.418 30.131 29.700 0.022 0.000 0.832 598 E HN 0.087 nan 8.360 nan 0.000 0.500 599 S N 0.851 116.456 115.700 -0.158 0.000 2.542 599 S HA 0.224 4.726 4.470 0.053 0.000 0.245 599 S C -2.227 172.291 174.600 -0.137 0.000 1.325 599 S CA -1.917 56.181 58.200 -0.169 0.000 1.176 599 S CB 0.766 63.777 63.200 -0.316 0.000 1.045 599 S HN -0.203 nan 8.310 nan 0.000 0.481 600 P HA -0.149 nan 4.420 nan 0.000 0.216 600 P C 1.383 178.651 177.300 -0.055 0.000 1.154 600 P CA 1.124 64.189 63.100 -0.059 0.000 0.865 600 P CB 0.207 31.883 31.700 -0.040 0.000 0.789 601 E N -0.715 119.456 120.200 -0.048 0.000 2.077 601 E HA -0.155 4.227 4.350 0.053 0.000 0.193 601 E C 2.164 178.740 176.600 -0.040 0.000 0.989 601 E CA 1.246 57.626 56.400 -0.033 0.000 0.800 601 E CB -0.929 28.761 29.700 -0.017 0.000 0.746 601 E HN 0.205 nan 8.360 nan 0.000 0.452 602 S N 0.609 116.260 115.700 -0.081 0.000 2.355 602 S HA -0.132 4.370 4.470 0.053 0.000 0.222 602 S C 1.992 176.548 174.600 -0.073 0.000 1.031 602 S CA 0.886 59.031 58.200 -0.092 0.000 0.993 602 S CB -0.157 62.885 63.200 -0.264 0.000 0.859 602 S HN 0.172 nan 8.310 nan 0.000 0.453 603 L N 2.346 123.515 121.223 -0.090 0.000 2.046 603 L HA 0.056 4.428 4.340 0.053 0.000 0.208 603 L C 2.489 179.344 176.870 -0.026 0.000 1.077 603 L CA 1.967 56.774 54.840 -0.055 0.000 0.747 603 L CB -0.824 41.201 42.059 -0.057 0.000 0.896 603 L HN 0.287 nan 8.230 nan 0.000 0.432 604 R N -0.581 119.904 120.500 -0.024 0.000 2.081 604 R HA -0.153 4.219 4.340 0.053 0.000 0.235 604 R C 2.392 178.696 176.300 0.007 0.000 1.131 604 R CA 1.649 57.746 56.100 -0.004 0.000 0.960 604 R CB -0.369 29.924 30.300 -0.011 0.000 0.856 604 R HN 0.692 nan 8.270 nan 0.000 0.436 605 S N 0.494 116.194 115.700 -0.000 0.000 2.368 605 S HA -0.154 4.348 4.470 0.053 0.000 0.225 605 S C 1.963 176.567 174.600 0.008 0.000 1.030 605 S CA 1.288 59.492 58.200 0.007 0.000 0.999 605 S CB -0.233 62.972 63.200 0.008 0.000 0.844 605 S HN 0.184 nan 8.310 nan 0.000 0.459 606 K N 1.291 121.692 120.400 0.003 0.000 2.097 606 K HA 0.150 4.502 4.320 0.053 0.000 0.205 606 K C 1.953 178.553 176.600 0.000 0.000 1.050 606 K CA 1.307 57.596 56.287 0.003 0.000 0.938 606 K CB -1.023 31.478 32.500 0.001 0.000 0.718 606 K HN 0.340 nan 8.250 nan 0.000 0.442 607 V N 1.409 121.327 119.914 0.007 0.000 2.358 607 V HA -0.222 3.930 4.120 0.053 0.000 0.246 607 V C 1.527 177.623 176.094 0.003 0.000 1.047 607 V CA 2.036 64.344 62.300 0.012 0.000 1.035 607 V CB -0.502 31.352 31.823 0.053 0.000 0.658 607 V HN 0.323 nan 8.190 nan 0.000 0.452 608 D N 0.060 120.477 120.400 0.029 0.000 2.104 608 D HA -0.184 4.488 4.640 0.053 0.000 0.194 608 D C 2.213 178.510 176.300 -0.006 0.000 0.994 608 D CA 1.427 55.443 54.000 0.026 0.000 0.830 608 D CB -0.177 40.643 40.800 0.033 0.000 0.959 608 D HN 0.555 nan 8.370 nan 0.000 0.452 609 E N 0.466 120.663 120.200 -0.005 0.000 2.051 609 E HA -0.139 4.242 4.350 0.053 0.000 0.192 609 E C 2.119 178.704 176.600 -0.025 0.000 0.991 609 E CA 1.071 57.465 56.400 -0.010 0.000 0.799 609 E CB -0.071 29.626 29.700 -0.005 0.000 0.748 609 E HN 0.209 nan 8.360 nan 0.000 0.449 610 A N 0.867 123.667 122.820 -0.034 0.000 1.902 610 A HA -0.144 4.208 4.320 0.053 0.000 0.217 610 A C 2.501 180.040 177.584 -0.074 0.000 1.181 610 A CA 1.185 53.194 52.037 -0.047 0.000 0.623 610 A CB -0.652 18.322 19.000 -0.044 0.000 0.818 610 A HN 0.120 nan 8.150 nan 0.000 0.443 611 V N -0.149 119.693 119.914 -0.120 0.000 2.343 611 V HA -0.243 3.909 4.120 0.053 0.000 0.247 611 V C 3.045 179.086 176.094 -0.089 0.000 1.051 611 V CA 1.929 64.123 62.300 -0.176 0.000 1.036 611 V CB -1.193 30.416 31.823 -0.357 0.000 0.654 611 V HN 0.618 nan 8.190 nan 0.000 0.451 612 A N -0.373 122.415 122.820 -0.054 0.000 1.902 612 A HA -0.147 4.205 4.320 0.053 0.000 0.217 612 A C 2.401 179.979 177.584 -0.010 0.000 1.181 612 A CA 2.002 54.025 52.037 -0.023 0.000 0.623 612 A CB -0.643 18.351 19.000 -0.011 0.000 0.818 612 A HN 0.323 nan 8.150 nan 0.000 0.443 613 V N -0.033 119.872 119.914 -0.014 0.000 2.295 613 V HA -0.240 3.912 4.120 0.053 0.000 0.246 613 V C 2.500 178.604 176.094 0.018 0.000 1.049 613 V CA 1.860 64.159 62.300 -0.003 0.000 1.024 613 V CB -0.661 31.150 31.823 -0.020 0.000 0.648 613 V HN 0.605 nan 8.190 nan 0.000 0.447 614 L N -0.479 120.743 121.223 -0.001 0.000 2.012 614 L HA -0.275 4.097 4.340 0.053 0.000 0.210 614 L C 2.736 179.637 176.870 0.053 0.000 1.073 614 L CA 1.925 56.781 54.840 0.026 0.000 0.748 614 L CB -0.335 41.715 42.059 -0.016 0.000 0.891 614 L HN 0.449 nan 8.230 nan 0.000 0.431 615 Q N -0.944 118.865 119.800 0.014 0.000 2.119 615 Q HA -0.171 4.201 4.340 0.053 0.000 0.201 615 Q C 2.255 178.270 176.000 0.025 0.000 0.972 615 Q CA 1.408 57.218 55.803 0.013 0.000 0.847 615 Q CB -0.150 28.584 28.738 -0.006 0.000 0.903 615 Q HN 0.604 nan 8.270 nan 0.000 0.433 616 A N 0.545 123.386 122.820 0.036 0.000 1.902 616 A HA -0.252 4.100 4.320 0.053 0.000 0.217 616 A C 1.787 179.410 177.584 0.065 0.000 1.181 616 A CA 1.867 53.927 52.037 0.040 0.000 0.623 616 A CB -0.774 18.249 19.000 0.037 0.000 0.818 616 A HN 0.415 nan 8.150 nan 0.000 0.443 617 H N -0.208 118.855 119.070 -0.011 0.000 2.319 617 H HA -0.134 4.455 4.556 0.055 0.000 0.299 617 H C 2.148 177.472 175.328 -0.007 0.000 1.092 617 H CA 2.310 58.353 56.048 -0.008 0.000 1.302 617 H CB -0.215 29.542 29.762 -0.009 0.000 1.373 617 H HN 0.584 nan 8.280 nan 0.000 0.497 618 Q N -0.551 119.242 119.800 -0.011 0.000 2.124 618 Q HA -0.129 4.243 4.340 0.053 0.000 0.202 618 Q C 2.509 178.464 176.000 -0.076 0.000 0.977 618 Q CA 1.136 56.901 55.803 -0.063 0.000 0.850 618 Q CB -0.122 28.614 28.738 -0.003 0.000 0.901 618 Q HN 0.615 nan 8.270 nan 0.000 0.429 619 A N 1.441 124.234 122.820 -0.045 0.000 1.902 619 A HA -0.236 4.116 4.320 0.053 0.000 0.217 619 A C 1.998 179.547 177.584 -0.059 0.000 1.181 619 A CA 1.674 53.688 52.037 -0.039 0.000 0.623 619 A CB -0.418 18.572 19.000 -0.017 0.000 0.818 619 A HN 0.223 nan 8.150 nan 0.000 0.443 620 K N -0.148 120.204 120.400 -0.080 0.000 2.026 620 K HA -0.185 4.167 4.320 0.053 0.000 0.208 620 K C 1.897 178.422 176.600 -0.124 0.000 1.048 620 K CA 1.758 57.990 56.287 -0.092 0.000 0.929 620 K CB -0.186 32.261 32.500 -0.087 0.000 0.713 620 K HN 0.623 nan 8.250 nan 0.000 0.439 621 E N -0.234 119.845 120.200 -0.201 0.000 2.106 621 E HA -0.149 4.233 4.350 0.053 0.000 0.192 621 E C 1.921 178.464 176.600 -0.095 0.000 0.984 621 E CA 0.870 57.167 56.400 -0.171 0.000 0.806 621 E CB -0.056 29.501 29.700 -0.238 0.000 0.750 621 E HN 0.430 nan 8.360 nan 0.000 0.458 622 A N 1.695 124.467 122.820 -0.079 0.000 1.969 622 A HA 0.069 4.421 4.320 0.053 0.000 0.218 622 A C 1.555 179.117 177.584 -0.037 0.000 1.169 622 A CA 0.997 53.006 52.037 -0.047 0.000 0.635 622 A CB -0.340 18.638 19.000 -0.037 0.000 0.810 622 A HN 0.261 nan 8.150 nan 0.000 0.445 623 A N 0.000 122.796 122.820 -0.040 0.000 0.000 623 A HA 0.000 4.352 4.320 0.053 0.000 0.000 623 A CA 0.000 52.020 52.037 -0.029 0.000 0.000 623 A CB 0.000 18.983 19.000 -0.028 0.000 0.000 623 A HN 0.000 nan 8.150 nan 0.000 0.000