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 3kus_1_B DATA FIRST_RESID 553 DATA SEQUENCE APPQEQKQML GERLFPLIQA MHPTLAGKIT GMLLEIDNSE LLHMLESPES DATA SEQUENCE LRSKVDEAVA VLQAHQAKEA 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 553 A HA 0.000 nan 4.320 nan 0.000 0.000 553 A C 0.000 177.584 177.584 0.001 0.000 0.000 553 A CA 0.000 52.037 52.037 0.001 0.000 0.000 553 A CB 0.000 19.001 19.000 0.001 0.000 0.000 554 P HA 0.295 nan 4.420 nan 0.000 0.270 554 P C -2.164 175.136 177.300 -0.000 0.000 1.223 554 P CA -0.974 62.126 63.100 -0.001 0.000 0.785 554 P CB -0.087 31.612 31.700 -0.002 0.000 0.923 555 P HA -0.203 nan 4.420 nan 0.000 0.216 555 P C 1.752 179.052 177.300 0.000 0.000 1.157 555 P CA 1.889 64.990 63.100 0.001 0.000 0.880 555 P CB -0.096 31.605 31.700 0.000 0.000 0.791 556 Q N -0.708 119.091 119.800 -0.002 0.000 2.124 556 Q HA -0.198 4.133 4.340 -0.016 0.000 0.202 556 Q C 2.100 178.098 176.000 -0.004 0.000 0.977 556 Q CA 1.325 57.126 55.803 -0.003 0.000 0.850 556 Q CB -0.349 28.386 28.738 -0.005 0.000 0.901 556 Q HN 0.460 nan 8.270 nan 0.000 0.429 557 E N 0.254 120.452 120.200 -0.004 0.000 2.158 557 E HA -0.153 4.188 4.350 -0.016 0.000 0.191 557 E C 2.021 178.620 176.600 -0.001 0.000 0.982 557 E CA 0.505 56.902 56.400 -0.004 0.000 0.823 557 E CB 0.116 29.814 29.700 -0.004 0.000 0.766 557 E HN 0.369 nan 8.360 nan 0.000 0.468 558 Q N 0.692 120.492 119.800 0.001 0.000 2.061 558 Q HA -0.168 4.162 4.340 -0.016 0.000 0.204 558 Q C 2.026 178.030 176.000 0.007 0.000 0.984 558 Q CA 0.997 56.803 55.803 0.005 0.000 0.846 558 Q CB -0.001 28.740 28.738 0.006 0.000 0.902 558 Q HN 0.028 nan 8.270 nan 0.000 0.421 559 K N 0.711 121.114 120.400 0.005 0.000 2.097 559 K HA -0.182 4.129 4.320 -0.016 0.000 0.206 559 K C 2.005 178.609 176.600 0.006 0.000 1.049 559 K CA 1.205 57.496 56.287 0.008 0.000 0.933 559 K CB -0.253 32.250 32.500 0.006 0.000 0.717 559 K HN 0.148 nan 8.250 nan 0.000 0.442 560 Q N 0.789 120.588 119.800 -0.001 0.000 2.084 560 Q HA -0.006 4.324 4.340 -0.016 0.000 0.202 560 Q C 2.075 178.073 176.000 -0.002 0.000 0.978 560 Q CA 1.548 57.346 55.803 -0.008 0.000 0.844 560 Q CB -0.085 28.643 28.738 -0.016 0.000 0.898 560 Q HN 0.264 nan 8.270 nan 0.000 0.426 561 M N -0.744 118.857 119.600 0.002 0.000 2.086 561 M HA -0.175 4.295 4.480 -0.016 0.000 0.261 561 M C 1.996 178.306 176.300 0.016 0.000 1.067 561 M CA 1.376 56.680 55.300 0.007 0.000 1.116 561 M CB -0.295 32.309 32.600 0.007 0.000 1.348 561 M HN 0.233 nan 8.290 nan 0.000 0.407 562 L N -0.582 120.652 121.223 0.019 0.000 2.046 562 L HA -0.127 4.203 4.340 -0.016 0.000 0.208 562 L C 2.693 179.587 176.870 0.040 0.000 1.077 562 L CA 1.385 56.241 54.840 0.027 0.000 0.747 562 L CB -1.199 40.875 42.059 0.025 0.000 0.896 562 L HN 0.419 nan 8.230 nan 0.000 0.432 563 G N -0.738 108.085 108.800 0.039 0.000 2.422 563 G HA2 -0.219 3.732 3.960 -0.016 0.000 0.218 563 G HA3 -0.219 3.732 3.960 -0.016 0.000 0.218 563 G C 1.440 176.392 174.900 0.086 0.000 1.146 563 G CA 0.363 45.501 45.100 0.064 0.000 0.769 563 G HN 0.282 nan 8.290 nan 0.000 0.547 564 E N 0.548 120.775 120.200 0.045 0.000 2.153 564 E HA -0.097 4.243 4.350 -0.016 0.000 0.194 564 E C 2.743 179.396 176.600 0.089 0.000 0.988 564 E CA 0.765 57.195 56.400 0.050 0.000 0.811 564 E CB -0.110 29.599 29.700 0.015 0.000 0.746 564 E HN 0.240 nan 8.360 nan 0.000 0.466 565 R N 0.075 120.617 120.500 0.070 0.000 2.100 565 R HA 0.121 4.452 4.340 -0.016 0.000 0.220 565 R C 2.457 178.798 176.300 0.069 0.000 1.091 565 R CA 0.339 56.476 56.100 0.061 0.000 0.986 565 R CB -0.450 29.873 30.300 0.037 0.000 0.888 565 R HN 0.125 nan 8.270 nan 0.000 0.444 566 L N -0.770 120.502 121.223 0.082 0.000 2.109 566 L HA -0.033 4.297 4.340 -0.016 0.000 0.207 566 L C 1.971 178.896 176.870 0.092 0.000 1.086 566 L CA 0.899 55.781 54.840 0.070 0.000 0.760 566 L CB -0.364 41.736 42.059 0.068 0.000 0.910 566 L HN 0.108 nan 8.230 nan 0.000 0.437 567 F N 1.938 121.891 119.950 0.004 0.000 2.095 567 F HA -0.158 4.356 4.527 -0.021 0.000 0.298 567 F C -0.526 175.278 175.800 0.007 0.000 1.104 567 F CA 1.654 59.658 58.000 0.007 0.000 1.232 567 F CB -1.284 37.719 39.000 0.006 0.000 0.987 567 F HN 0.051 nan 8.300 nan 0.000 0.475 568 P HA -0.147 nan 4.420 nan 0.000 0.218 568 P C 1.866 179.085 177.300 -0.134 0.000 1.149 568 P CA 1.596 64.658 63.100 -0.063 0.000 0.817 568 P CB -0.150 31.583 31.700 0.056 0.000 0.785 569 L N -1.460 119.710 121.223 -0.087 0.000 2.044 569 L HA -0.101 4.229 4.340 -0.016 0.000 0.205 569 L C 2.449 179.249 176.870 -0.117 0.000 1.075 569 L CA 1.337 56.127 54.840 -0.082 0.000 0.747 569 L CB -0.861 41.172 42.059 -0.044 0.000 0.903 569 L HN -0.101 nan 8.230 nan 0.000 0.435 570 I N -0.411 120.076 120.570 -0.139 0.000 2.315 570 I HA -0.278 3.882 4.170 -0.016 0.000 0.248 570 I C 2.737 178.731 176.117 -0.205 0.000 1.117 570 I CA 1.115 62.341 61.300 -0.123 0.000 1.404 570 I CB -0.282 37.668 38.000 -0.084 0.000 1.071 570 I HN 0.384 nan 8.210 nan 0.000 0.419 571 Q N 1.246 120.792 119.800 -0.423 0.000 2.124 571 Q HA -0.236 4.094 4.340 -0.016 0.000 0.202 571 Q C 2.324 178.187 176.000 -0.229 0.000 0.977 571 Q CA 1.876 57.420 55.803 -0.432 0.000 0.850 571 Q CB -0.055 28.260 28.738 -0.705 0.000 0.901 571 Q HN 0.556 nan 8.270 nan 0.000 0.429 572 A N 0.501 123.205 122.820 -0.192 0.000 1.902 572 A HA -0.197 4.114 4.320 -0.016 0.000 0.217 572 A C 2.001 179.483 177.584 -0.170 0.000 1.181 572 A CA 1.676 53.627 52.037 -0.142 0.000 0.623 572 A CB -0.472 18.461 19.000 -0.111 0.000 0.818 572 A HN 0.467 nan 8.150 nan 0.000 0.443 573 M N -1.393 118.090 119.600 -0.194 0.000 2.156 573 M HA -0.023 4.447 4.480 -0.016 0.000 0.264 573 M C 0.134 176.047 176.300 -0.646 0.000 1.067 573 M CA 1.103 56.199 55.300 -0.339 0.000 1.131 573 M CB -0.027 32.459 32.600 -0.189 0.000 1.368 573 M HN 0.340 nan 8.290 nan 0.000 0.416 574 H N -1.603 117.416 119.070 -0.084 0.000 2.596 574 H HA 0.232 4.776 4.556 -0.020 0.000 0.240 574 H C -2.155 173.125 175.328 -0.081 0.000 1.406 574 H CA -1.359 54.649 56.048 -0.066 0.000 1.504 574 H CB 0.568 30.299 29.762 -0.052 0.000 1.688 574 H HN -0.045 nan 8.280 nan 0.000 0.546 575 P HA -0.182 nan 4.420 nan 0.000 0.216 575 P C 1.822 179.129 177.300 0.012 0.000 1.150 575 P CA 1.983 65.064 63.100 -0.031 0.000 0.843 575 P CB 0.228 31.911 31.700 -0.028 0.000 0.787 576 T N -3.931 110.646 114.554 0.039 0.000 3.023 576 T HA 0.027 4.368 4.350 -0.016 0.000 0.266 576 T C 1.412 176.143 174.700 0.052 0.000 1.093 576 T CA 0.761 62.888 62.100 0.046 0.000 1.129 576 T CB -0.826 68.067 68.868 0.042 0.000 0.899 576 T HN 0.052 nan 8.240 nan 0.000 0.491 577 L N 0.182 121.438 121.223 0.055 0.000 2.728 577 L HA 0.537 4.867 4.340 -0.016 0.000 0.238 577 L C 2.757 179.654 176.870 0.045 0.000 1.143 577 L CA 0.116 54.979 54.840 0.039 0.000 0.937 577 L CB -0.262 41.794 42.059 -0.006 0.000 1.225 577 L HN 0.266 nan 8.230 nan 0.000 0.507 578 A N 1.044 123.886 122.820 0.037 0.000 1.892 578 A HA -0.179 4.131 4.320 -0.016 0.000 0.218 578 A C 2.346 180.031 177.584 0.169 0.000 1.188 578 A CA 2.185 54.206 52.037 -0.026 0.000 0.631 578 A CB -1.073 17.741 19.000 -0.310 0.000 0.822 578 A HN 0.424 nan 8.150 nan 0.000 0.447 579 G N -0.624 108.359 108.800 0.305 0.000 2.418 579 G HA2 -0.248 3.703 3.960 -0.016 0.000 0.217 579 G HA3 -0.248 3.703 3.960 -0.016 0.000 0.217 579 G C 1.654 176.644 174.900 0.148 0.000 1.158 579 G CA 1.519 46.796 45.100 0.295 0.000 0.771 579 G HN 0.537 nan 8.290 nan 0.000 0.545 580 K N 0.635 121.092 120.400 0.095 0.000 2.025 580 K HA 0.100 4.410 4.320 -0.016 0.000 0.207 580 K C 2.408 179.029 176.600 0.036 0.000 1.049 580 K CA 0.923 57.240 56.287 0.050 0.000 0.933 580 K CB -0.545 31.973 32.500 0.031 0.000 0.714 580 K HN 0.369 nan 8.250 nan 0.000 0.438 581 I N 0.307 120.895 120.570 0.029 0.000 2.226 581 I HA -0.281 3.879 4.170 -0.016 0.000 0.245 581 I C 1.881 178.018 176.117 0.034 0.000 1.100 581 I CA 1.588 62.893 61.300 0.008 0.000 1.374 581 I CB -0.498 37.493 38.000 -0.016 0.000 1.057 581 I HN 0.201 nan 8.210 nan 0.000 0.413 582 T N 0.497 115.098 114.554 0.078 0.000 2.746 582 T HA -0.138 4.202 4.350 -0.016 0.000 0.267 582 T C 1.955 176.698 174.700 0.072 0.000 1.039 582 T CA 1.527 63.689 62.100 0.103 0.000 1.142 582 T CB -0.790 68.210 68.868 0.221 0.000 0.866 582 T HN 0.591 nan 8.240 nan 0.000 0.444 583 G N 1.187 110.025 108.800 0.065 0.000 2.440 583 G HA2 -0.208 3.743 3.960 -0.016 0.000 0.218 583 G HA3 -0.208 3.743 3.960 -0.016 0.000 0.218 583 G C 1.569 176.479 174.900 0.017 0.000 1.154 583 G CA 0.788 45.909 45.100 0.035 0.000 0.767 583 G HN 0.411 nan 8.290 nan 0.000 0.552 584 M N -0.459 119.147 119.600 0.010 0.000 2.086 584 M HA -0.002 4.468 4.480 -0.016 0.000 0.261 584 M C 2.447 178.747 176.300 0.001 0.000 1.067 584 M CA 1.035 56.332 55.300 -0.006 0.000 1.116 584 M CB -0.369 32.221 32.600 -0.017 0.000 1.348 584 M HN 0.140 nan 8.290 nan 0.000 0.407 585 L N 0.066 121.295 121.223 0.010 0.000 2.131 585 L HA -0.127 4.203 4.340 -0.016 0.000 0.210 585 L C 2.144 179.025 176.870 0.017 0.000 1.092 585 L CA 1.482 56.331 54.840 0.014 0.000 0.759 585 L CB -0.716 41.355 42.059 0.019 0.000 0.903 585 L HN 0.291 nan 8.230 nan 0.000 0.435 586 L N -0.846 120.389 121.223 0.021 0.000 2.353 586 L HA -0.187 4.144 4.340 -0.016 0.000 0.220 586 L C 2.112 178.989 176.870 0.012 0.000 1.133 586 L CA 0.814 55.666 54.840 0.020 0.000 0.798 586 L CB -0.424 41.648 42.059 0.022 0.000 0.922 586 L HN 0.389 nan 8.230 nan 0.000 0.445 587 E N 0.453 120.657 120.200 0.007 0.000 2.427 587 E HA -0.041 4.299 4.350 -0.016 0.000 0.196 587 E C 0.942 177.544 176.600 0.004 0.000 1.028 587 E CA 0.085 56.486 56.400 0.002 0.000 0.864 587 E CB 0.078 29.775 29.700 -0.005 0.000 0.813 587 E HN 0.567 nan 8.360 nan 0.000 0.514 588 I N -1.167 119.408 120.570 0.008 0.000 3.021 588 I HA 0.158 4.319 4.170 -0.016 0.000 0.303 588 I C 0.502 176.627 176.117 0.013 0.000 1.044 588 I CA -0.829 60.477 61.300 0.010 0.000 1.266 588 I CB 0.675 38.684 38.000 0.014 0.000 1.447 588 I HN -0.270 nan 8.210 nan 0.000 0.593 589 D N 2.899 123.307 120.400 0.014 0.000 2.525 589 D HA -0.087 4.544 4.640 -0.016 0.000 0.235 589 D C 0.782 177.094 176.300 0.021 0.000 1.137 589 D CA 0.321 54.330 54.000 0.015 0.000 0.868 589 D CB 0.722 41.530 40.800 0.013 0.000 1.180 589 D HN 0.588 nan 8.370 nan 0.000 0.465 590 N N 1.575 120.286 118.700 0.018 0.000 2.149 590 N HA -0.196 4.534 4.740 -0.016 0.000 0.188 590 N C 1.857 177.385 175.510 0.030 0.000 1.019 590 N CA 1.427 54.490 53.050 0.022 0.000 0.857 590 N CB -0.345 38.152 38.487 0.017 0.000 0.997 590 N HN 0.517 nan 8.380 nan 0.000 0.426 591 S N 0.804 116.520 115.700 0.027 0.000 2.359 591 S HA -0.141 4.319 4.470 -0.016 0.000 0.224 591 S C 1.715 176.351 174.600 0.059 0.000 1.035 591 S CA 1.051 59.270 58.200 0.032 0.000 1.018 591 S CB -0.503 62.706 63.200 0.015 0.000 0.876 591 S HN 0.375 nan 8.310 nan 0.000 0.448 592 E N 1.449 121.683 120.200 0.057 0.000 2.077 592 E HA -0.041 4.299 4.350 -0.016 0.000 0.193 592 E C 2.175 178.831 176.600 0.094 0.000 0.989 592 E CA 1.291 57.745 56.400 0.090 0.000 0.800 592 E CB -0.453 29.285 29.700 0.063 0.000 0.746 592 E HN 0.515 nan 8.360 nan 0.000 0.452 593 L N 0.651 121.909 121.223 0.058 0.000 2.046 593 L HA -0.197 4.133 4.340 -0.016 0.000 0.208 593 L C 2.490 179.386 176.870 0.043 0.000 1.077 593 L CA 0.870 55.735 54.840 0.042 0.000 0.747 593 L CB -0.376 41.702 42.059 0.032 0.000 0.896 593 L HN 0.148 nan 8.230 nan 0.000 0.432 594 L N -1.031 120.225 121.223 0.056 0.000 2.046 594 L HA -0.279 4.052 4.340 -0.016 0.000 0.208 594 L C 2.740 179.659 176.870 0.080 0.000 1.077 594 L CA 1.356 56.229 54.840 0.056 0.000 0.747 594 L CB -0.780 41.312 42.059 0.054 0.000 0.896 594 L HN 0.399 nan 8.230 nan 0.000 0.432 595 H N 0.010 119.084 119.070 0.007 0.000 2.357 595 H HA -0.169 4.393 4.556 0.009 0.000 0.301 595 H C 2.310 177.642 175.328 0.007 0.000 1.082 595 H CA 1.613 57.665 56.048 0.006 0.000 1.342 595 H CB 0.155 29.920 29.762 0.005 0.000 1.389 595 H HN 0.277 nan 8.280 nan 0.000 0.511 596 M N 0.403 119.927 119.600 -0.126 0.000 2.213 596 M HA -0.147 4.323 4.480 -0.016 0.000 0.263 596 M C 2.372 178.597 176.300 -0.125 0.000 1.062 596 M CA 1.078 56.277 55.300 -0.168 0.000 1.105 596 M CB -0.007 32.558 32.600 -0.057 0.000 1.385 596 M HN 0.221 nan 8.290 nan 0.000 0.417 597 L N -0.472 120.712 121.223 -0.065 0.000 2.456 597 L HA -0.130 4.200 4.340 -0.016 0.000 0.224 597 L C 1.579 178.419 176.870 -0.050 0.000 1.148 597 L CA 0.855 55.671 54.840 -0.040 0.000 0.825 597 L CB -0.290 41.765 42.059 -0.007 0.000 0.937 597 L HN 0.335 nan 8.230 nan 0.000 0.450 598 E N -1.758 118.391 120.200 -0.084 0.000 2.526 598 E HA 0.094 4.435 4.350 -0.016 0.000 0.208 598 E C 0.284 176.814 176.600 -0.118 0.000 0.997 598 E CA -0.048 56.313 56.400 -0.066 0.000 0.961 598 E CB 0.915 30.613 29.700 -0.003 0.000 1.030 598 E HN 0.061 nan 8.360 nan 0.000 0.483 599 S N 1.218 116.788 115.700 -0.217 0.000 2.389 599 S HA 0.255 4.716 4.470 -0.016 0.000 0.201 599 S C -2.292 172.215 174.600 -0.155 0.000 1.422 599 S CA -1.611 56.453 58.200 -0.228 0.000 1.216 599 S CB 0.763 63.673 63.200 -0.484 0.000 1.130 599 S HN -0.189 nan 8.310 nan 0.000 0.465 600 P HA -0.141 nan 4.420 nan 0.000 0.216 600 P C 1.073 178.342 177.300 -0.052 0.000 1.150 600 P CA 1.273 64.336 63.100 -0.061 0.000 0.843 600 P CB 0.209 31.884 31.700 -0.043 0.000 0.787 601 E N -0.865 119.307 120.200 -0.046 0.000 2.072 601 E HA -0.105 4.236 4.350 -0.016 0.000 0.191 601 E C 2.069 178.652 176.600 -0.027 0.000 0.985 601 E CA 1.198 57.582 56.400 -0.027 0.000 0.801 601 E CB -0.389 29.305 29.700 -0.012 0.000 0.750 601 E HN 0.220 nan 8.360 nan 0.000 0.452 602 S N 1.090 116.757 115.700 -0.055 0.000 2.368 602 S HA -0.141 4.319 4.470 -0.016 0.000 0.225 602 S C 1.920 176.497 174.600 -0.040 0.000 1.030 602 S CA 0.678 58.851 58.200 -0.045 0.000 0.999 602 S CB -0.197 62.934 63.200 -0.115 0.000 0.844 602 S HN 0.132 nan 8.310 nan 0.000 0.459 603 L N 2.183 123.369 121.223 -0.061 0.000 2.017 603 L HA -0.023 4.307 4.340 -0.016 0.000 0.208 603 L C 2.294 179.156 176.870 -0.012 0.000 1.073 603 L CA 1.761 56.580 54.840 -0.036 0.000 0.745 603 L CB -0.632 41.401 42.059 -0.044 0.000 0.894 603 L HN 0.112 nan 8.230 nan 0.000 0.432 604 R N -0.588 119.905 120.500 -0.013 0.000 2.081 604 R HA -0.112 4.219 4.340 -0.016 0.000 0.235 604 R C 2.240 178.549 176.300 0.014 0.000 1.131 604 R CA 2.054 58.157 56.100 0.004 0.000 0.960 604 R CB -0.909 29.389 30.300 -0.003 0.000 0.856 604 R HN 0.438 nan 8.270 nan 0.000 0.436 605 S N 0.193 115.897 115.700 0.007 0.000 2.368 605 S HA -0.113 4.347 4.470 -0.016 0.000 0.225 605 S C 1.712 176.318 174.600 0.011 0.000 1.030 605 S CA 1.587 59.794 58.200 0.011 0.000 0.999 605 S CB -0.302 62.905 63.200 0.012 0.000 0.844 605 S HN 0.248 nan 8.310 nan 0.000 0.459 606 K N 1.331 121.736 120.400 0.009 0.000 2.057 606 K HA 0.067 4.378 4.320 -0.016 0.000 0.206 606 K C 1.816 178.418 176.600 0.003 0.000 1.050 606 K CA 0.855 57.147 56.287 0.007 0.000 0.935 606 K CB -0.654 31.851 32.500 0.009 0.000 0.715 606 K HN 0.149 nan 8.250 nan 0.000 0.439 607 V N 1.502 121.422 119.914 0.011 0.000 2.343 607 V HA -0.256 3.854 4.120 -0.016 0.000 0.247 607 V C 1.548 177.639 176.094 -0.005 0.000 1.051 607 V CA 2.160 64.468 62.300 0.013 0.000 1.036 607 V CB -0.515 31.343 31.823 0.059 0.000 0.654 607 V HN 0.356 nan 8.190 nan 0.000 0.451 608 D N -0.359 120.053 120.400 0.020 0.000 2.123 608 D HA -0.204 4.426 4.640 -0.016 0.000 0.196 608 D C 2.164 178.454 176.300 -0.015 0.000 0.992 608 D CA 1.610 55.617 54.000 0.012 0.000 0.833 608 D CB -0.162 40.656 40.800 0.029 0.000 0.954 608 D HN 0.611 nan 8.370 nan 0.000 0.455 609 E N 0.386 120.580 120.200 -0.009 0.000 2.051 609 E HA -0.174 4.166 4.350 -0.016 0.000 0.192 609 E C 2.013 178.597 176.600 -0.025 0.000 0.991 609 E CA 1.136 57.529 56.400 -0.012 0.000 0.799 609 E CB -0.023 29.674 29.700 -0.004 0.000 0.748 609 E HN 0.168 nan 8.360 nan 0.000 0.449 610 A N 0.529 123.330 122.820 -0.033 0.000 1.908 610 A HA -0.168 4.142 4.320 -0.016 0.000 0.218 610 A C 2.428 179.970 177.584 -0.069 0.000 1.181 610 A CA 1.654 53.664 52.037 -0.045 0.000 0.627 610 A CB -0.791 18.184 19.000 -0.041 0.000 0.818 610 A HN 0.244 nan 8.150 nan 0.000 0.445 611 V N -0.204 119.643 119.914 -0.112 0.000 2.295 611 V HA -0.258 3.853 4.120 -0.016 0.000 0.246 611 V C 3.066 179.110 176.094 -0.083 0.000 1.049 611 V CA 2.002 64.207 62.300 -0.158 0.000 1.024 611 V CB -1.270 30.371 31.823 -0.302 0.000 0.648 611 V HN 0.633 nan 8.190 nan 0.000 0.447 612 A N -0.377 122.411 122.820 -0.053 0.000 1.902 612 A HA -0.164 4.147 4.320 -0.016 0.000 0.217 612 A C 2.395 179.973 177.584 -0.010 0.000 1.181 612 A CA 2.141 54.164 52.037 -0.024 0.000 0.623 612 A CB -0.674 18.319 19.000 -0.013 0.000 0.818 612 A HN 0.336 nan 8.150 nan 0.000 0.443 613 V N -0.391 119.516 119.914 -0.012 0.000 2.358 613 V HA -0.204 3.907 4.120 -0.016 0.000 0.246 613 V C 2.484 178.590 176.094 0.020 0.000 1.047 613 V CA 1.880 64.181 62.300 0.002 0.000 1.035 613 V CB -0.717 31.098 31.823 -0.014 0.000 0.658 613 V HN 0.599 nan 8.190 nan 0.000 0.452 614 L N 0.051 121.272 121.223 -0.003 0.000 2.017 614 L HA -0.223 4.107 4.340 -0.016 0.000 0.208 614 L C 2.468 179.367 176.870 0.048 0.000 1.073 614 L CA 2.012 56.862 54.840 0.016 0.000 0.745 614 L CB -0.738 41.310 42.059 -0.018 0.000 0.894 614 L HN 0.341 nan 8.230 nan 0.000 0.432 615 Q N -0.727 119.081 119.800 0.014 0.000 2.084 615 Q HA -0.178 4.153 4.340 -0.016 0.000 0.202 615 Q C 2.255 178.270 176.000 0.026 0.000 0.978 615 Q CA 1.653 57.464 55.803 0.013 0.000 0.844 615 Q CB -0.397 28.337 28.738 -0.007 0.000 0.898 615 Q HN 0.708 nan 8.270 nan 0.000 0.426 616 A N 0.643 123.483 122.820 0.034 0.000 1.933 616 A HA -0.234 4.077 4.320 -0.016 0.000 0.218 616 A C 1.925 179.540 177.584 0.052 0.000 1.175 616 A CA 1.534 53.592 52.037 0.035 0.000 0.628 616 A CB -0.766 18.255 19.000 0.035 0.000 0.814 616 A HN 0.459 nan 8.150 nan 0.000 0.444 617 H N -0.418 118.646 119.070 -0.010 0.000 2.363 617 H HA -0.050 4.497 4.556 -0.015 0.000 0.301 617 H C 2.034 177.358 175.328 -0.007 0.000 1.074 617 H CA 1.807 57.850 56.048 -0.008 0.000 1.354 617 H CB 0.002 29.759 29.762 -0.008 0.000 1.397 617 H HN 0.626 nan 8.280 nan 0.000 0.516 618 Q N -0.009 119.810 119.800 0.032 0.000 2.119 618 Q HA -0.065 4.265 4.340 -0.016 0.000 0.201 618 Q C 2.507 178.472 176.000 -0.057 0.000 0.972 618 Q CA 1.042 56.835 55.803 -0.017 0.000 0.847 618 Q CB 0.015 28.773 28.738 0.032 0.000 0.903 618 Q HN 0.469 nan 8.270 nan 0.000 0.433 619 A N 1.646 124.442 122.820 -0.040 0.000 1.877 619 A HA -0.225 4.085 4.320 -0.016 0.000 0.216 619 A C 2.338 179.884 177.584 -0.064 0.000 1.186 619 A CA 2.210 54.224 52.037 -0.039 0.000 0.620 619 A CB -0.924 18.064 19.000 -0.021 0.000 0.822 619 A HN 0.353 nan 8.150 nan 0.000 0.443 620 K N -1.035 119.309 120.400 -0.094 0.000 2.097 620 K HA -0.020 4.290 4.320 -0.016 0.000 0.206 620 K C 2.040 178.553 176.600 -0.146 0.000 1.049 620 K CA 2.195 58.415 56.287 -0.112 0.000 0.933 620 K CB -1.560 30.868 32.500 -0.120 0.000 0.717 620 K HN 0.814 nan 8.250 nan 0.000 0.442 621 E N 0.366 120.437 120.200 -0.215 0.000 2.285 621 E HA 0.464 4.804 4.350 -0.016 0.000 0.194 621 E C 1.539 178.081 176.600 -0.095 0.000 0.997 621 E CA 0.664 56.952 56.400 -0.187 0.000 0.845 621 E CB -0.583 28.968 29.700 -0.249 0.000 0.782 621 E HN 0.951 nan 8.360 nan 0.000 0.491 622 A N 0.000 122.775 122.820 -0.075 0.000 2.254 622 A HA 0.000 4.310 4.320 -0.016 0.000 0.244 622 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 622 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 622 A HN 0.000 nan 8.150 nan 0.000 0.486