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 2c7a_1_B DATA FIRST_RESID 563 DATA SEQUENCE PQKICLICGD EASGCHYGVL TCGSCKVFFK RAMEGQHNYL CAGRNDCIVD DATA SEQUENCE KIRRKNCPAC RLRKCCQAGM VLGGRKF 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 563 P HA 0.000 nan 4.420 nan 0.000 0.000 563 P C 0.000 177.298 177.300 -0.003 0.000 0.000 563 P CA 0.000 63.098 63.100 -0.004 0.000 0.000 563 P CB 0.000 31.697 31.700 -0.004 0.000 0.000 564 Q N 0.095 119.893 119.800 -0.003 0.000 3.349 564 Q HA 0.199 4.539 4.340 -0.000 0.000 0.159 564 Q C -1.815 174.183 176.000 -0.003 0.000 0.979 564 Q CA -0.319 55.483 55.803 -0.002 0.000 1.248 564 Q CB 0.742 29.479 28.738 -0.001 0.000 1.740 564 Q HN 0.100 nan 8.270 nan 0.000 0.602 565 K N 3.810 124.209 120.400 -0.002 0.000 2.339 565 K HA 0.439 4.759 4.320 -0.000 0.000 0.286 565 K C 0.083 176.684 176.600 0.002 0.000 1.050 565 K CA -0.045 56.240 56.287 -0.003 0.000 0.956 565 K CB 0.386 32.882 32.500 -0.006 0.000 0.990 565 K HN 0.467 nan 8.250 nan 0.000 0.475 566 I N -0.083 120.487 120.570 0.000 0.000 2.378 566 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 566 I C 0.041 176.162 176.117 0.006 0.000 0.992 566 I CA -1.145 60.157 61.300 0.003 0.000 1.154 566 I CB 1.300 39.300 38.000 -0.001 0.000 1.315 566 I HN 0.614 nan 8.210 nan 0.000 0.448 567 C N 7.030 126.338 119.300 0.013 0.000 2.523 567 C HA 0.107 4.567 4.460 -0.000 0.000 0.406 567 C C 1.744 176.739 174.990 0.008 0.000 1.449 567 C CA -0.032 58.998 59.018 0.019 0.000 1.588 567 C CB -0.904 26.852 27.740 0.026 0.000 2.514 567 C HN 0.975 nan 8.230 nan 0.000 0.606 568 L N 6.019 127.247 121.223 0.007 0.000 2.465 568 L HA -0.052 4.288 4.340 -0.000 0.000 0.224 568 L C 1.811 178.680 176.870 -0.001 0.000 1.145 568 L CA 0.488 55.328 54.840 0.000 0.000 0.834 568 L CB -0.346 41.711 42.059 -0.004 0.000 0.944 568 L HN 0.727 nan 8.230 nan 0.000 0.451 569 I N -0.357 120.215 120.570 0.003 0.000 2.270 569 I HA -0.168 4.002 4.170 -0.000 0.000 0.239 569 I C 2.353 178.457 176.117 -0.020 0.000 1.080 569 I CA 1.238 62.536 61.300 -0.003 0.000 1.383 569 I CB -1.269 36.736 38.000 0.009 0.000 1.097 569 I HN 0.425 nan 8.210 nan 0.000 0.420 570 C N -0.581 118.706 119.300 -0.021 0.000 3.230 570 C HA 0.668 5.128 4.460 -0.000 0.000 0.300 570 C C 1.770 176.746 174.990 -0.024 0.000 1.292 570 C CA 0.145 59.142 59.018 -0.035 0.000 1.707 570 C CB 0.098 27.807 27.740 -0.051 0.000 2.181 570 C HN 0.725 nan 8.230 nan 0.000 0.655 571 G N 1.216 110.008 108.800 -0.013 0.000 2.176 571 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.253 571 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.253 571 G C -0.215 174.681 174.900 -0.007 0.000 0.979 571 G CA 0.574 45.668 45.100 -0.010 0.000 0.641 571 G HN 0.671 nan 8.290 nan 0.000 0.530 572 D N 0.628 121.024 120.400 -0.007 0.000 2.369 572 D HA 0.336 4.975 4.640 -0.000 0.000 0.241 572 D C 0.772 177.076 176.300 0.006 0.000 1.271 572 D CA -0.022 53.977 54.000 -0.002 0.000 0.942 572 D CB 0.421 41.220 40.800 -0.002 0.000 1.129 572 D HN 0.415 nan 8.370 nan 0.000 0.476 573 E N -0.064 120.142 120.200 0.009 0.000 2.351 573 E HA 0.338 4.688 4.350 -0.000 0.000 0.266 573 E C -0.957 175.659 176.600 0.026 0.000 1.031 573 E CA -0.713 55.695 56.400 0.013 0.000 0.911 573 E CB 0.503 30.209 29.700 0.011 0.000 0.986 573 E HN 0.392 nan 8.360 nan 0.000 0.446 574 A N 3.510 126.348 122.820 0.029 0.000 2.351 574 A HA 0.174 4.494 4.320 -0.000 0.000 0.257 574 A C 0.905 178.528 177.584 0.064 0.000 1.087 574 A CA 0.198 52.266 52.037 0.052 0.000 0.798 574 A CB 0.748 19.769 19.000 0.035 0.000 1.033 574 A HN 0.814 nan 8.150 nan 0.000 0.488 575 S N 0.790 116.568 115.700 0.129 0.000 2.502 575 S HA 0.530 5.000 4.470 -0.000 0.000 0.215 575 S C 0.811 175.477 174.600 0.111 0.000 1.009 575 S CA 0.623 58.912 58.200 0.149 0.000 0.908 575 S CB -0.110 63.208 63.200 0.197 0.000 0.801 575 S HN 2.310 nan 8.310 nan 0.000 0.505 576 G N -0.183 108.614 108.800 -0.005 0.000 2.327 576 G HA2 0.283 4.243 3.960 -0.000 0.000 0.291 576 G HA3 0.283 4.243 3.960 -0.000 0.000 0.291 576 G C -1.483 173.054 174.900 -0.606 0.000 1.290 576 G CA -0.296 44.621 45.100 -0.305 0.000 0.857 576 G HN 0.517 nan 8.290 nan 0.000 0.520 577 C N 1.850 120.823 119.300 -0.545 0.000 2.281 577 C HA 0.722 5.182 4.460 -0.000 0.000 0.336 577 C C -0.380 174.297 174.990 -0.522 0.000 1.217 577 C CA -0.653 58.123 59.018 -0.403 0.000 1.730 577 C CB -1.916 25.700 27.740 -0.207 0.000 2.338 577 C HN 0.597 nan 8.230 nan 0.000 0.521 578 H N 5.069 124.084 119.070 -0.093 0.000 2.539 578 H HA 0.233 4.789 4.556 -0.000 0.000 0.332 578 H C 0.064 175.318 175.328 -0.123 0.000 1.031 578 H CA -0.249 55.682 56.048 -0.194 0.000 1.206 578 H CB 0.510 30.187 29.762 -0.142 0.000 1.446 578 H HN 0.888 nan 8.280 nan 0.000 0.496 579 Y N 1.557 121.913 120.300 0.094 0.000 3.978 579 Y HA -0.327 4.223 4.550 -0.000 0.000 0.219 579 Y C 1.600 177.473 175.900 -0.046 0.000 1.153 579 Y CA 1.108 59.227 58.100 0.032 0.000 1.718 579 Y CB -1.556 36.915 38.460 0.018 0.000 1.541 579 Y HN 1.084 nan 8.280 nan 0.000 0.640 580 G N -2.395 106.426 108.800 0.036 0.000 2.231 580 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.206 580 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.206 580 G C -0.312 174.571 174.900 -0.028 0.000 0.996 580 G CA -0.290 44.811 45.100 0.000 0.000 0.645 580 G HN 0.542 nan 8.290 nan 0.000 0.498 581 V N 1.705 121.599 119.914 -0.033 0.000 2.789 581 V HA 0.546 4.665 4.120 -0.000 0.000 0.311 581 V C 0.666 176.740 176.094 -0.035 0.000 1.073 581 V CA -0.876 61.403 62.300 -0.036 0.000 0.921 581 V CB 2.124 33.921 31.823 -0.042 0.000 1.009 581 V HN 0.326 nan 8.190 nan 0.000 0.426 582 L N 4.844 126.044 121.223 -0.038 0.000 2.638 582 L HA 0.267 4.607 4.340 -0.000 0.000 0.273 582 L C 0.468 177.351 176.870 0.022 0.000 1.147 582 L CA 0.740 55.561 54.840 -0.032 0.000 0.941 582 L CB 0.314 42.356 42.059 -0.027 0.000 1.251 582 L HN 1.060 nan 8.230 nan 0.000 0.479 583 T N 1.091 115.702 114.554 0.094 0.000 2.838 583 T HA 0.446 4.796 4.350 -0.000 0.000 0.292 583 T C 0.110 174.927 174.700 0.196 0.000 1.113 583 T CA -0.838 61.349 62.100 0.145 0.000 1.008 583 T CB 1.595 70.565 68.868 0.169 0.000 1.259 583 T HN 0.667 nan 8.240 nan 0.000 0.520 584 C N 0.229 119.598 119.300 0.115 0.000 2.470 584 C HA 0.863 5.323 4.460 -0.000 0.000 0.350 584 C C 2.416 177.428 174.990 0.037 0.000 1.341 584 C CA 0.161 59.227 59.018 0.081 0.000 2.440 584 C CB -0.437 27.328 27.740 0.041 0.000 2.295 584 C HN 1.149 nan 8.230 nan 0.000 0.645 585 G N 0.643 109.443 108.800 -0.001 0.000 2.422 585 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.218 585 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.218 585 G C 1.656 176.546 174.900 -0.017 0.000 1.146 585 G CA 1.409 46.470 45.100 -0.065 0.000 0.769 585 G HN 1.134 nan 8.290 nan 0.000 0.547 586 S N 0.006 115.719 115.700 0.022 0.000 2.368 586 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 586 S C 2.297 176.970 174.600 0.121 0.000 1.029 586 S CA 1.409 59.643 58.200 0.056 0.000 0.988 586 S CB -0.928 62.288 63.200 0.028 0.000 0.838 586 S HN 0.332 nan 8.310 nan 0.000 0.462 587 C N 2.008 121.373 119.300 0.108 0.000 2.432 587 C HA 0.112 4.572 4.460 -0.000 0.000 0.280 587 C C 2.749 177.910 174.990 0.285 0.000 1.353 587 C CA 0.741 59.877 59.018 0.197 0.000 1.766 587 C CB -1.177 26.636 27.740 0.121 0.000 1.924 587 C HN 0.714 nan 8.230 nan 0.000 0.509 588 K N 1.477 121.979 120.400 0.171 0.000 1.978 588 K HA -0.168 4.152 4.320 -0.000 0.000 0.214 588 K C 1.886 178.667 176.600 0.301 0.000 1.049 588 K CA 2.341 58.749 56.287 0.202 0.000 0.939 588 K CB -0.231 32.166 32.500 -0.172 0.000 0.721 588 K HN 0.392 nan 8.250 nan 0.000 0.441 589 V N 0.814 120.839 119.914 0.185 0.000 2.407 589 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 589 V C 2.252 178.447 176.094 0.168 0.000 1.055 589 V CA 1.845 64.244 62.300 0.165 0.000 1.049 589 V CB -1.064 30.826 31.823 0.112 0.000 0.662 589 V HN 0.333 nan 8.190 nan 0.000 0.455 590 F N 1.334 121.348 119.950 0.107 0.000 2.069 590 F HA -0.202 4.324 4.527 -0.000 0.000 0.298 590 F C 2.173 178.051 175.800 0.131 0.000 1.113 590 F CA 1.905 59.961 58.000 0.092 0.000 1.214 590 F CB -0.608 38.433 39.000 0.069 0.000 0.978 590 F HN 0.152 nan 8.300 nan 0.000 0.474 591 F N 1.502 121.433 119.950 -0.031 0.000 2.069 591 F HA -0.199 4.328 4.527 0.000 0.000 0.298 591 F C 2.453 178.085 175.800 -0.279 0.000 1.113 591 F CA 2.350 60.252 58.000 -0.165 0.000 1.214 591 F CB -0.788 38.218 39.000 0.011 0.000 0.978 591 F HN 0.004 nan 8.300 nan 0.000 0.474 592 K N 0.668 120.961 120.400 -0.178 0.000 2.020 592 K HA -0.206 4.114 4.320 -0.000 0.000 0.212 592 K C 2.220 178.645 176.600 -0.291 0.000 1.050 592 K CA 2.000 58.100 56.287 -0.312 0.000 0.929 592 K CB -0.440 32.039 32.500 -0.036 0.000 0.714 592 K HN 0.256 nan 8.250 nan 0.000 0.443 593 R N -0.345 120.041 120.500 -0.190 0.000 2.096 593 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 593 R C 2.364 178.579 176.300 -0.141 0.000 1.127 593 R CA 1.322 57.348 56.100 -0.124 0.000 0.968 593 R CB -0.494 29.777 30.300 -0.049 0.000 0.861 593 R HN 0.335 nan 8.270 nan 0.000 0.440 594 A N 0.835 123.432 122.820 -0.371 0.000 1.873 594 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 594 A C 2.073 179.524 177.584 -0.221 0.000 1.186 594 A CA 1.258 53.140 52.037 -0.258 0.000 0.616 594 A CB -0.272 18.368 19.000 -0.600 0.000 0.823 594 A HN 0.096 nan 8.150 nan 0.000 0.442 595 M N -0.906 118.424 119.600 -0.449 0.000 2.229 595 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 595 M C 1.909 178.026 176.300 -0.305 0.000 1.063 595 M CA 1.516 56.559 55.300 -0.428 0.000 1.114 595 M CB -1.208 30.978 32.600 -0.690 0.000 1.387 595 M HN 0.476 nan 8.290 nan 0.000 0.420 596 E N 0.196 120.227 120.200 -0.282 0.000 2.021 596 E HA 0.073 4.422 4.350 -0.000 0.000 0.189 596 E C 1.005 177.470 176.600 -0.225 0.000 0.980 596 E CA 0.849 57.119 56.400 -0.216 0.000 0.803 596 E CB -0.417 29.182 29.700 -0.169 0.000 0.766 596 E HN 0.418 nan 8.360 nan 0.000 0.449 597 G N -0.041 108.592 108.800 -0.278 0.000 2.503 597 G HA2 0.202 4.162 3.960 -0.000 0.000 0.257 597 G HA3 0.202 4.162 3.960 -0.000 0.000 0.257 597 G C -0.696 173.838 174.900 -0.610 0.000 1.214 597 G CA -0.401 44.407 45.100 -0.486 0.000 0.839 597 G HN -0.008 nan 8.290 nan 0.000 0.559 598 Q N -0.087 119.394 119.800 -0.532 0.000 2.421 598 Q HA 0.271 4.611 4.340 -0.000 0.000 0.242 598 Q C 0.549 176.259 176.000 -0.484 0.000 1.024 598 Q CA -0.412 55.143 55.803 -0.413 0.000 0.891 598 Q CB 0.290 28.884 28.738 -0.241 0.000 1.222 598 Q HN 0.690 nan 8.270 nan 0.000 0.483 599 H N 2.187 121.021 119.070 -0.394 0.000 2.639 599 H HA 0.127 4.683 4.556 -0.000 0.000 0.267 599 H C 0.065 175.114 175.328 -0.465 0.000 0.958 599 H CA 0.293 56.004 56.048 -0.561 0.000 1.221 599 H CB 0.602 29.616 29.762 -1.246 0.000 1.446 599 H HN 0.767 nan 8.280 nan 0.000 0.512 600 N N 1.134 119.690 118.700 -0.241 0.000 2.686 600 N HA -0.242 4.498 4.740 -0.000 0.000 0.261 600 N C -1.216 174.283 175.510 -0.018 0.000 1.001 600 N CA -0.098 52.890 53.050 -0.103 0.000 0.764 600 N CB -0.977 37.473 38.487 -0.062 0.000 0.898 600 N HN 0.157 nan 8.380 nan 0.000 0.544 601 Y N 0.735 121.080 120.300 0.076 0.000 2.526 601 Y HA 0.248 4.798 4.550 -0.000 0.000 0.330 601 Y C 0.853 176.784 175.900 0.051 0.000 1.156 601 Y CA 0.156 58.296 58.100 0.067 0.000 1.419 601 Y CB 0.608 39.117 38.460 0.082 0.000 1.250 601 Y HN 0.124 nan 8.280 nan 0.000 0.540 602 L N 3.750 125.099 121.223 0.210 0.000 2.356 602 L HA 0.401 4.740 4.340 -0.000 0.000 0.277 602 L C -0.246 176.678 176.870 0.091 0.000 0.996 602 L CA -0.850 54.063 54.840 0.122 0.000 0.822 602 L CB 1.563 43.671 42.059 0.082 0.000 1.256 602 L HN 0.647 nan 8.230 nan 0.000 0.413 603 C N 2.566 121.906 119.300 0.068 0.000 2.596 603 C HA 0.283 4.742 4.460 -0.000 0.000 0.414 603 C C 1.703 176.711 174.990 0.031 0.000 1.396 603 C CA 0.154 59.195 59.018 0.038 0.000 1.698 603 C CB 0.035 27.793 27.740 0.030 0.000 2.572 603 C HN 0.996 nan 8.230 nan 0.000 0.604 604 A N 4.697 127.529 122.820 0.020 0.000 2.218 604 A HA 0.369 4.689 4.320 -0.000 0.000 0.209 604 A C 1.309 178.899 177.584 0.011 0.000 1.168 604 A CA 1.041 53.088 52.037 0.017 0.000 0.804 604 A CB -0.367 18.640 19.000 0.013 0.000 0.834 604 A HN 1.120 nan 8.150 nan 0.000 0.482 605 G N -0.879 107.926 108.800 0.008 0.000 3.392 605 G HA2 0.407 4.367 3.960 -0.000 0.000 0.188 605 G HA3 0.407 4.367 3.960 -0.000 0.000 0.188 605 G C 0.366 175.271 174.900 0.009 0.000 1.485 605 G CA -0.516 44.588 45.100 0.005 0.000 0.943 605 G HN 0.183 nan 8.290 nan 0.000 0.627 606 R N 0.558 121.063 120.500 0.007 0.000 2.748 606 R HA 0.217 4.556 4.340 -0.000 0.000 0.395 606 R C -0.054 176.253 176.300 0.012 0.000 1.128 606 R CA -0.249 55.857 56.100 0.010 0.000 1.042 606 R CB -0.229 30.075 30.300 0.007 0.000 1.392 606 R HN 0.535 nan 8.270 nan 0.000 0.582 607 N N 0.543 119.251 118.700 0.014 0.000 2.714 607 N HA -0.241 4.499 4.740 -0.000 0.000 0.250 607 N C -0.257 175.260 175.510 0.011 0.000 1.117 607 N CA 1.132 54.193 53.050 0.017 0.000 0.719 607 N CB -0.558 37.943 38.487 0.024 0.000 1.081 607 N HN 0.416 nan 8.380 nan 0.000 0.557 608 D N -0.111 120.292 120.400 0.005 0.000 2.417 608 D HA 0.151 4.791 4.640 -0.000 0.000 0.207 608 D C 0.272 176.568 176.300 -0.006 0.000 1.075 608 D CA 0.026 54.026 54.000 0.001 0.000 0.851 608 D CB 0.264 41.064 40.800 -0.000 0.000 0.976 608 D HN 0.306 nan 8.370 nan 0.000 0.505 609 C N 1.520 120.813 119.300 -0.011 0.000 2.642 609 C HA 0.157 4.617 4.460 -0.000 0.000 0.420 609 C C 1.099 176.074 174.990 -0.026 0.000 1.349 609 C CA -0.831 58.174 59.018 -0.021 0.000 1.821 609 C CB -0.907 26.814 27.740 -0.032 0.000 2.637 609 C HN 0.175 nan 8.230 nan 0.000 0.605 610 I N 3.369 123.923 120.570 -0.027 0.000 2.517 610 I HA 0.074 4.244 4.170 -0.000 0.000 0.285 610 I C 0.163 176.254 176.117 -0.044 0.000 1.106 610 I CA 0.631 61.913 61.300 -0.030 0.000 1.402 610 I CB 0.509 38.494 38.000 -0.025 0.000 1.399 610 I HN 0.407 nan 8.210 nan 0.000 0.535 611 V N 6.865 126.751 119.914 -0.048 0.000 2.284 611 V HA 0.218 4.338 4.120 -0.000 0.000 0.260 611 V C -0.150 175.908 176.094 -0.060 0.000 1.084 611 V CA -0.495 61.763 62.300 -0.070 0.000 0.894 611 V CB 0.129 31.906 31.823 -0.077 0.000 1.119 611 V HN 0.775 nan 8.190 nan 0.000 0.484 612 D N 3.139 123.504 120.400 -0.059 0.000 2.654 612 D HA 0.290 4.930 4.640 -0.000 0.000 0.255 612 D C 1.026 177.294 176.300 -0.052 0.000 1.101 612 D CA -1.010 52.962 54.000 -0.047 0.000 1.116 612 D CB 1.433 42.212 40.800 -0.035 0.000 1.348 612 D HN 0.097 nan 8.370 nan 0.000 0.609 613 K N -0.288 120.089 120.400 -0.039 0.000 2.026 613 K HA -0.021 4.299 4.320 -0.000 0.000 0.208 613 K C 1.818 178.393 176.600 -0.042 0.000 1.048 613 K CA 1.396 57.661 56.287 -0.038 0.000 0.929 613 K CB -0.440 32.045 32.500 -0.025 0.000 0.713 613 K HN 0.511 nan 8.250 nan 0.000 0.439 614 I N 0.082 120.629 120.570 -0.037 0.000 2.353 614 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 614 I C 1.686 177.774 176.117 -0.047 0.000 1.119 614 I CA 1.042 62.320 61.300 -0.036 0.000 1.417 614 I CB 0.036 38.019 38.000 -0.028 0.000 1.078 614 I HN 0.088 nan 8.210 nan 0.000 0.421 615 R N 0.278 120.745 120.500 -0.056 0.000 2.432 615 R HA 0.122 4.462 4.340 -0.000 0.000 0.260 615 R C 1.960 178.202 176.300 -0.098 0.000 0.935 615 R CA -0.161 55.898 56.100 -0.067 0.000 1.080 615 R CB -0.010 30.256 30.300 -0.057 0.000 1.155 615 R HN 0.290 nan 8.270 nan 0.000 0.531 616 R N 1.809 122.241 120.500 -0.113 0.000 2.139 616 R HA -0.229 4.110 4.340 -0.000 0.000 0.243 616 R C 1.230 177.384 176.300 -0.242 0.000 1.145 616 R CA 1.982 57.977 56.100 -0.175 0.000 0.976 616 R CB -0.376 29.817 30.300 -0.177 0.000 0.866 616 R HN 0.238 nan 8.270 nan 0.000 0.449 617 K N 0.444 120.732 120.400 -0.187 0.000 2.486 617 K HA 0.026 4.345 4.320 -0.000 0.000 0.194 617 K C 1.180 177.683 176.600 -0.162 0.000 1.033 617 K CA 0.994 57.167 56.287 -0.189 0.000 1.004 617 K CB -0.136 32.298 32.500 -0.111 0.000 0.798 617 K HN 0.329 nan 8.250 nan 0.000 0.495 618 N N 0.105 118.723 118.700 -0.136 0.000 2.043 618 N HA -0.142 4.598 4.740 -0.000 0.000 0.193 618 N C -0.040 175.400 175.510 -0.116 0.000 1.037 618 N CA 1.093 54.082 53.050 -0.102 0.000 0.851 618 N CB 0.004 38.443 38.487 -0.080 0.000 1.027 618 N HN 0.190 nan 8.380 nan 0.000 0.422 619 C N 1.699 120.912 119.300 -0.146 0.000 2.437 619 C HA 0.368 4.828 4.460 -0.000 0.000 0.307 619 C C -1.626 173.236 174.990 -0.213 0.000 1.093 619 C CA -2.002 56.932 59.018 -0.140 0.000 1.463 619 C CB 0.596 28.285 27.740 -0.084 0.000 1.926 619 C HN 0.300 nan 8.230 nan 0.000 0.420 620 P HA -0.076 nan 4.420 nan 0.000 0.217 620 P C 1.522 178.736 177.300 -0.142 0.000 1.150 620 P CA 1.994 64.853 63.100 -0.401 0.000 0.832 620 P CB 0.121 31.113 31.700 -1.180 0.000 0.787 621 A N -0.374 122.398 122.820 -0.080 0.000 1.865 621 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 621 A C 2.510 180.146 177.584 0.087 0.000 1.191 621 A CA 2.111 54.214 52.037 0.110 0.000 0.623 621 A CB -1.749 17.323 19.000 0.119 0.000 0.826 621 A HN 0.238 nan 8.150 nan 0.000 0.444 622 C N -1.508 117.805 119.300 0.021 0.000 2.440 622 C HA 0.012 4.472 4.460 -0.000 0.000 0.278 622 C C 2.814 177.810 174.990 0.010 0.000 1.295 622 C CA 1.014 60.040 59.018 0.014 0.000 1.738 622 C CB -1.246 26.484 27.740 -0.016 0.000 1.987 622 C HN 0.680 nan 8.230 nan 0.000 0.492 623 R N 0.453 120.923 120.500 -0.049 0.000 2.075 623 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 623 R C 2.125 178.516 176.300 0.152 0.000 1.126 623 R CA 1.330 57.369 56.100 -0.101 0.000 0.963 623 R CB -0.439 29.566 30.300 -0.490 0.000 0.858 623 R HN 0.432 nan 8.270 nan 0.000 0.435 624 L N 1.256 122.697 121.223 0.363 0.000 2.046 624 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 624 L C 2.475 179.515 176.870 0.283 0.000 1.077 624 L CA 1.784 56.907 54.840 0.471 0.000 0.747 624 L CB -0.564 41.745 42.059 0.417 0.000 0.896 624 L HN 0.083 nan 8.230 nan 0.000 0.432 625 R N -0.369 120.244 120.500 0.188 0.000 2.083 625 R HA -0.221 4.119 4.340 -0.000 0.000 0.237 625 R C 2.481 178.847 176.300 0.109 0.000 1.137 625 R CA 1.973 58.152 56.100 0.132 0.000 0.951 625 R CB -0.272 30.084 30.300 0.093 0.000 0.851 625 R HN 0.327 nan 8.270 nan 0.000 0.434 626 K N -0.272 120.181 120.400 0.088 0.000 2.044 626 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 626 K C 2.059 178.699 176.600 0.066 0.000 1.049 626 K CA 1.893 58.216 56.287 0.059 0.000 0.927 626 K CB -0.189 32.329 32.500 0.031 0.000 0.713 626 K HN 0.320 nan 8.250 nan 0.000 0.443 627 C N 0.138 119.507 119.300 0.115 0.000 2.413 627 C HA -0.191 4.269 4.460 -0.000 0.000 0.276 627 C C 2.896 177.907 174.990 0.035 0.000 1.236 627 C CA 0.703 59.767 59.018 0.075 0.000 1.735 627 C CB -0.975 26.902 27.740 0.229 0.000 2.031 627 C HN 0.655 nan 8.230 nan 0.000 0.474 628 C N -0.107 119.279 119.300 0.144 0.000 2.425 628 C HA -0.134 4.325 4.460 -0.000 0.000 0.277 628 C C 2.680 177.710 174.990 0.066 0.000 1.280 628 C CA 0.955 60.053 59.018 0.134 0.000 1.744 628 C CB -1.571 26.272 27.740 0.173 0.000 1.989 628 C HN 0.658 nan 8.230 nan 0.000 0.491 629 Q N 0.530 120.363 119.800 0.055 0.000 2.245 629 Q HA 0.021 4.360 4.340 -0.000 0.000 0.201 629 Q C 2.338 178.347 176.000 0.016 0.000 0.955 629 Q CA 1.294 57.118 55.803 0.034 0.000 0.870 629 Q CB -0.215 28.543 28.738 0.033 0.000 0.945 629 Q HN 0.728 nan 8.270 nan 0.000 0.461 630 A N 0.034 122.856 122.820 0.004 0.000 2.119 630 A HA 0.189 4.508 4.320 -0.000 0.000 0.217 630 A C 1.597 179.168 177.584 -0.021 0.000 1.153 630 A CA 1.177 53.207 52.037 -0.011 0.000 0.692 630 A CB -0.157 18.830 19.000 -0.021 0.000 0.799 630 A HN 0.460 nan 8.150 nan 0.000 0.458 631 G N -2.384 106.400 108.800 -0.025 0.000 2.205 631 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.180 631 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.180 631 G C 0.174 175.042 174.900 -0.053 0.000 1.004 631 G CA -0.047 45.041 45.100 -0.021 0.000 0.670 631 G HN 0.287 nan 8.290 nan 0.000 0.496 632 M N 1.158 120.663 119.600 -0.158 0.000 2.260 632 M HA 0.398 4.878 4.480 -0.000 0.000 0.348 632 M C 0.064 176.256 176.300 -0.181 0.000 1.342 632 M CA 0.805 55.886 55.300 -0.367 0.000 1.040 632 M CB 0.960 32.969 32.600 -0.985 0.000 1.810 632 M HN -0.016 nan 8.290 nan 0.000 0.453 633 V N 4.563 124.488 119.914 0.018 0.000 2.709 633 V HA 0.363 4.483 4.120 -0.000 0.000 0.308 633 V C -0.400 175.891 176.094 0.328 0.000 1.062 633 V CA -1.025 61.410 62.300 0.224 0.000 0.901 633 V CB 1.990 33.896 31.823 0.138 0.000 1.003 633 V HN 0.576 nan 8.190 nan 0.000 0.425 634 L N 3.126 124.523 121.223 0.290 0.000 2.467 634 L HA 0.785 5.125 4.340 -0.000 0.000 0.270 634 L C 0.669 177.640 176.870 0.168 0.000 1.205 634 L CA 1.255 56.176 54.840 0.136 0.000 0.828 634 L CB 1.019 43.044 42.059 -0.056 0.000 1.101 634 L HN 1.002 nan 8.230 nan 0.000 0.479 635 G N 1.625 110.551 108.800 0.210 0.000 2.146 635 G HA2 0.416 4.376 3.960 -0.000 0.000 0.261 635 G HA3 0.416 4.376 3.960 -0.000 0.000 0.261 635 G C -0.702 174.331 174.900 0.221 0.000 1.745 635 G CA -0.443 44.767 45.100 0.183 0.000 0.905 635 G HN 0.855 nan 8.290 nan 0.000 0.746 636 G N 0.786 109.671 108.800 0.142 0.000 2.696 636 G HA2 0.601 4.561 3.960 -0.000 0.000 0.329 636 G HA3 0.601 4.561 3.960 -0.000 0.000 0.329 636 G C 0.409 175.357 174.900 0.080 0.000 0.973 636 G CA -0.485 44.689 45.100 0.123 0.000 1.257 636 G HN 1.345 nan 8.290 nan 0.000 0.456 637 R N -0.641 119.900 120.500 0.069 0.000 2.823 637 R HA -0.141 4.198 4.340 -0.000 0.000 0.294 637 R C 1.442 177.761 176.300 0.032 0.000 0.952 637 R CA 1.071 57.193 56.100 0.037 0.000 0.695 637 R CB -1.858 28.460 30.300 0.030 0.000 1.795 637 R HN 0.825 nan 8.270 nan 0.000 0.468 638 K N 0.943 121.360 120.400 0.029 0.000 1.979 638 K HA 0.553 4.873 4.320 -0.000 0.000 0.213 638 K C 1.473 178.082 176.600 0.015 0.000 1.036 638 K CA 2.328 58.630 56.287 0.026 0.000 0.954 638 K CB -0.543 31.974 32.500 0.027 0.000 0.743 638 K HN 1.315 nan 8.250 nan 0.000 0.443 639 F N 0.000 119.955 119.950 0.008 0.000 0.000 639 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 639 F CA 0.000 nan 58.000 nan 0.000 0.000 639 F CB 0.000 nan 39.000 nan 0.000 0.000 639 F HN 0.000 nan 8.300 nan 0.000 0.000