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 2juh_1_A DATA FIRST_RESID 561 DATA SEQUENCE PVNQKSKRSE LSQRRIRRPF SVAEVEALVE AVEHLGTGRW RDVKMRAFDN DATA SEQUENCE ADHRTYVDLK DKWKTLVHTA SIAPQQRRGE PVPQDLLDRV LAAHAYWSQQ DATA SEQUENCE QGKQHVEPLK ILDAKAQKVG 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 561 P HA 0.000 4.420 4.420 -0.001 0.000 0.216 561 P C 0.000 177.300 177.300 -0.001 0.000 1.155 561 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 561 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 562 V N 0.885 120.799 119.914 -0.001 0.000 2.881 562 V HA 0.392 4.512 4.120 -0.001 0.000 0.275 562 V C -2.090 174.004 176.094 -0.001 0.000 1.518 562 V CA -0.017 62.283 62.300 -0.001 0.000 0.936 562 V CB 1.893 33.716 31.823 -0.001 0.000 1.165 562 V HN 0.806 8.996 8.190 -0.001 0.000 0.447 563 N N 5.353 124.053 118.700 -0.001 0.000 2.545 563 N HA 0.761 5.500 4.740 -0.001 0.000 0.289 563 N C -1.842 173.667 175.510 -0.001 0.000 1.279 563 N CA -0.918 52.132 53.050 -0.001 0.000 0.824 563 N CB 1.758 40.244 38.487 -0.001 0.000 1.395 563 N HN 0.445 8.824 8.380 -0.001 0.000 0.526 564 Q N -1.682 118.117 119.800 -0.001 0.000 2.495 564 Q HA 0.609 4.948 4.340 -0.002 0.000 0.283 564 Q C -1.589 174.410 176.000 -0.002 0.000 1.097 564 Q CA -1.021 54.781 55.803 -0.002 0.000 0.836 564 Q CB 2.713 31.450 28.738 -0.002 0.000 1.426 564 Q HN 0.162 8.431 8.270 -0.002 0.000 0.459 565 K N 0.013 120.412 120.400 -0.002 0.000 2.512 565 K HA 0.357 4.675 4.320 -0.002 0.000 0.263 565 K C -1.572 175.027 176.600 -0.003 0.000 0.966 565 K CA -0.655 55.630 56.287 -0.002 0.000 0.851 565 K CB 2.127 34.625 32.500 -0.002 0.000 1.395 565 K HN 0.296 8.545 8.250 -0.002 0.000 0.440 566 S N 1.224 116.922 115.700 -0.003 0.000 2.536 566 S HA 0.254 4.722 4.470 -0.003 0.000 0.298 566 S C -0.568 174.030 174.600 -0.004 0.000 1.083 566 S CA -0.354 57.844 58.200 -0.004 0.000 0.995 566 S CB 1.156 64.353 63.200 -0.004 0.000 1.058 566 S HN 0.211 8.519 8.310 -0.003 0.000 0.488 567 K N 0.999 121.396 120.400 -0.004 0.000 2.283 567 K HA 0.253 4.570 4.320 -0.005 0.000 0.257 567 K C -1.037 175.559 176.600 -0.006 0.000 1.066 567 K CA -0.590 55.694 56.287 -0.005 0.000 0.891 567 K CB 1.318 33.815 32.500 -0.004 0.000 1.438 567 K HN 0.140 8.387 8.250 -0.004 0.000 0.464 568 R N 1.094 121.590 120.500 -0.006 0.000 2.500 568 R HA 0.294 4.629 4.340 -0.007 0.000 0.277 568 R C -0.333 175.963 176.300 -0.007 0.000 1.026 568 R CA -0.537 55.558 56.100 -0.007 0.000 1.058 568 R CB 0.659 30.953 30.300 -0.009 0.000 1.078 568 R HN 0.099 8.365 8.270 -0.007 0.000 0.509 569 S N 0.721 116.417 115.700 -0.007 0.000 2.568 569 S HA 0.141 4.608 4.470 -0.005 0.000 0.302 569 S C -0.417 174.179 174.600 -0.006 0.000 1.082 569 S CA -0.679 57.518 58.200 -0.006 0.000 1.009 569 S CB 1.441 64.638 63.200 -0.005 0.000 1.069 569 S HN 0.115 8.421 8.310 -0.007 0.000 0.500 570 E N 3.087 123.284 120.200 -0.005 0.000 2.342 570 E HA 0.062 4.408 4.350 -0.007 0.000 0.257 570 E C -0.323 176.274 176.600 -0.005 0.000 1.150 570 E CA 0.201 56.598 56.400 -0.005 0.000 0.926 570 E CB 0.656 30.354 29.700 -0.004 0.000 1.074 570 E HN 0.218 8.576 8.360 -0.004 0.000 0.449 571 L N 0.121 121.341 121.223 -0.005 0.000 2.775 571 L HA 0.174 4.511 4.340 -0.004 0.000 0.175 571 L C -0.650 176.218 176.870 -0.003 0.000 1.110 571 L CA 0.790 55.627 54.840 -0.005 0.000 0.862 571 L CB 0.773 42.829 42.059 -0.006 0.000 1.381 571 L HN 0.071 8.297 8.230 -0.006 0.000 0.499 572 S N -1.605 114.093 115.700 -0.004 0.000 2.709 572 S HA 0.461 4.930 4.470 -0.001 0.000 0.302 572 S C -2.167 172.433 174.600 -0.001 0.000 1.127 572 S CA -0.418 57.781 58.200 -0.002 0.000 0.905 572 S CB 1.717 64.916 63.200 -0.002 0.000 1.151 572 S HN -0.470 7.837 8.310 -0.005 0.000 0.510 573 Q N 0.559 120.359 119.800 0.001 0.000 2.617 573 Q HA 0.163 4.504 4.340 0.003 0.000 0.270 573 Q C -1.731 174.271 176.000 0.005 0.000 0.967 573 Q CA 0.295 56.100 55.803 0.003 0.000 0.887 573 Q CB 1.908 30.648 28.738 0.004 0.000 1.516 573 Q HN 0.140 8.410 8.270 0.001 0.000 0.395 574 R N 1.954 122.458 120.500 0.007 0.000 2.604 574 R HA 0.417 4.761 4.340 0.007 0.000 0.281 574 R C -1.295 175.011 176.300 0.011 0.000 1.020 574 R CA -0.044 56.061 56.100 0.008 0.000 0.899 574 R CB 1.151 31.454 30.300 0.006 0.000 1.205 574 R HN 0.334 8.608 8.270 0.007 0.000 0.450 575 R N 3.238 123.745 120.500 0.012 0.000 2.728 575 R HA 0.157 4.507 4.340 0.016 0.000 0.259 575 R C -1.125 175.185 176.300 0.017 0.000 1.057 575 R CA -0.103 56.007 56.100 0.017 0.000 0.908 575 R CB 1.464 31.777 30.300 0.022 0.000 1.259 575 R HN 0.143 8.419 8.270 0.010 0.000 0.472 576 I N 1.476 122.058 120.570 0.020 0.000 4.124 576 I HA 0.242 4.421 4.170 0.015 0.000 0.311 576 I C -0.459 175.673 176.117 0.026 0.000 1.259 576 I CA 0.231 61.542 61.300 0.018 0.000 1.315 576 I CB 0.452 38.460 38.000 0.013 0.000 1.223 576 I HN 0.233 8.457 8.210 0.023 0.000 0.441 577 R N 1.178 121.702 120.500 0.040 0.000 2.603 577 R HA 0.290 4.656 4.340 0.044 0.000 0.225 577 R C -1.401 174.938 176.300 0.064 0.000 1.300 577 R CA -1.081 55.053 56.100 0.057 0.000 1.075 577 R CB 0.555 30.908 30.300 0.088 0.000 1.663 577 R HN -0.410 7.884 8.270 0.040 0.000 0.546 578 R N -1.673 118.875 120.500 0.080 0.000 2.787 578 R HA 0.437 4.814 4.340 0.061 0.000 0.271 578 R C -1.823 174.563 176.300 0.143 0.000 0.993 578 R CA -2.712 53.432 56.100 0.073 0.000 0.993 578 R CB -1.474 28.841 30.300 0.026 0.000 1.155 578 R HN 0.073 8.397 8.270 0.090 0.000 0.486 579 P HA 0.068 4.638 4.420 0.249 0.000 0.272 579 P C -1.453 175.996 177.300 0.249 0.000 1.230 579 P CA -0.156 63.063 63.100 0.198 0.000 0.788 579 P CB 0.466 32.233 31.700 0.111 0.000 0.949 580 F N -0.123 119.847 119.950 0.034 0.000 2.385 580 F HA 0.109 4.660 4.527 0.039 0.000 0.336 580 F C 0.239 176.050 175.800 0.018 0.000 1.100 580 F CA -0.524 57.497 58.000 0.035 0.000 1.116 580 F CB 1.450 40.481 39.000 0.053 0.000 1.166 580 F HN 0.120 8.701 8.300 0.468 0.000 0.511 581 S N 2.101 117.850 115.700 0.083 0.000 2.593 581 S HA 0.067 4.565 4.470 0.046 0.000 0.269 581 S C 1.093 175.740 174.600 0.078 0.000 1.334 581 S CA -0.579 57.650 58.200 0.049 0.000 1.015 581 S CB 1.159 64.353 63.200 -0.010 0.000 0.912 581 S HN -0.170 8.118 8.310 -0.037 0.000 0.541 582 V N 0.910 120.854 119.914 0.051 0.000 2.380 582 V HA -0.456 3.698 4.120 0.057 0.000 0.251 582 V C 1.203 177.323 176.094 0.044 0.000 1.063 582 V CA 3.435 65.763 62.300 0.047 0.000 1.055 582 V CB -0.357 31.484 31.823 0.030 0.000 0.657 582 V HN 0.359 8.571 8.190 0.037 0.000 0.455 583 A N -1.640 121.197 122.820 0.028 0.000 1.930 583 A HA -0.108 4.466 4.320 0.016 -0.244 0.217 583 A C 2.000 179.592 177.584 0.014 0.000 1.175 583 A CA 2.649 54.694 52.037 0.015 0.000 0.627 583 A CB -0.814 18.184 19.000 -0.002 0.000 0.815 583 A HN 0.022 8.171 8.150 0.021 0.014 0.443 584 E N -1.491 118.730 120.200 0.034 0.000 2.016 584 E HA -0.291 4.039 4.350 -0.033 0.000 0.190 584 E C 2.573 179.248 176.600 0.125 0.000 0.985 584 E CA 2.766 59.204 56.400 0.062 0.000 0.802 584 E CB -0.271 29.496 29.700 0.112 0.000 0.762 584 E HN -0.786 7.502 8.360 0.037 0.095 0.448 585 V N 1.007 121.035 119.914 0.189 0.000 2.490 585 V HA -0.380 3.810 4.120 0.116 0.000 0.250 585 V C 1.064 177.212 176.094 0.090 0.000 1.061 585 V CA 2.759 65.139 62.300 0.133 0.000 1.064 585 V CB -0.321 31.573 31.823 0.119 0.000 0.670 585 V HN 0.454 8.767 8.190 0.205 0.000 0.461 586 E N -0.747 119.497 120.200 0.073 0.000 2.171 586 E HA -0.421 3.976 4.350 0.077 0.000 0.197 586 E C 2.029 178.673 176.600 0.074 0.000 0.997 586 E CA 3.283 59.724 56.400 0.068 0.000 0.810 586 E CB -0.428 29.301 29.700 0.047 0.000 0.738 586 E HN -0.280 8.102 8.360 0.070 0.020 0.467 587 A N -0.885 121.959 122.820 0.041 0.000 1.930 587 A HA -0.135 4.212 4.320 0.046 0.000 0.215 587 A C 1.613 179.247 177.584 0.082 0.000 1.176 587 A CA 2.911 54.964 52.037 0.027 0.000 0.632 587 A CB -0.430 18.526 19.000 -0.073 0.000 0.819 587 A HN -0.350 7.671 8.150 0.022 0.143 0.445 588 L N -0.442 120.840 121.223 0.099 0.000 2.012 588 L HA -0.300 4.155 4.340 0.192 0.000 0.210 588 L C 2.032 179.073 176.870 0.284 0.000 1.073 588 L CA 3.084 58.036 54.840 0.187 0.000 0.748 588 L CB -0.823 41.339 42.059 0.172 0.000 0.891 588 L HN -0.721 7.449 8.230 0.064 0.099 0.431 589 V N -1.726 118.372 119.914 0.307 0.000 2.244 589 V HA -0.503 4.072 4.120 0.757 0.000 0.244 589 V C 2.192 178.476 176.094 0.318 0.000 1.042 589 V CA 4.246 66.804 62.300 0.430 0.000 1.006 589 V CB -1.104 30.899 31.823 0.299 0.000 0.641 589 V HN -0.352 7.973 8.190 0.223 0.000 0.446 590 E N -0.082 120.258 120.200 0.234 0.000 2.097 590 E HA -0.411 4.091 4.350 0.254 0.000 0.196 590 E C 2.768 179.555 176.600 0.312 0.000 1.000 590 E CA 3.274 59.824 56.400 0.251 0.000 0.804 590 E CB -0.361 29.454 29.700 0.191 0.000 0.740 590 E HN -0.590 7.888 8.360 0.197 0.000 0.454 591 A N -0.582 122.366 122.820 0.213 0.000 1.898 591 A HA -0.210 4.219 4.320 0.180 0.000 0.216 591 A C 1.788 179.460 177.584 0.146 0.000 1.181 591 A CA 3.212 55.353 52.037 0.174 0.000 0.620 591 A CB -0.271 18.808 19.000 0.131 0.000 0.819 591 A HN 0.378 8.521 8.150 0.183 0.117 0.442 592 V N -1.041 118.931 119.914 0.096 0.000 2.626 592 V HA -0.511 3.530 4.120 -0.132 0.000 0.252 592 V C 1.679 177.795 176.094 0.037 0.000 1.067 592 V CA 3.969 66.214 62.300 -0.091 0.000 1.081 592 V CB -0.113 31.411 31.823 -0.499 0.000 0.686 592 V HN -0.255 7.943 8.190 0.153 0.085 0.468 593 E N -1.561 118.738 120.200 0.166 0.000 2.107 593 E HA -0.324 4.182 4.350 0.261 0.000 0.191 593 E C 1.900 178.549 176.600 0.081 0.000 0.982 593 E CA 2.786 59.280 56.400 0.157 0.000 0.809 593 E CB 0.200 29.941 29.700 0.068 0.000 0.756 593 E HN -0.052 8.298 8.360 0.202 0.131 0.459 594 H N -1.957 117.196 119.070 0.138 0.000 2.370 594 H HA -0.056 4.578 4.556 0.130 0.000 0.304 594 H C 1.443 176.836 175.328 0.107 0.000 1.055 594 H CA 3.182 59.300 56.048 0.116 0.000 1.373 594 H CB 0.813 30.619 29.762 0.073 0.000 1.423 594 H HN -0.680 7.773 8.280 0.288 0.000 0.533 595 L N -6.049 115.277 121.223 0.171 0.000 2.341 595 L HA -0.089 4.271 4.340 0.033 0.000 0.214 595 L C 0.619 177.418 176.870 -0.119 0.000 1.115 595 L CA 0.821 55.675 54.840 0.024 0.000 0.820 595 L CB -0.393 41.658 42.059 -0.014 0.000 0.944 595 L HN 0.007 8.242 8.230 0.188 0.108 0.452 596 G N -3.539 105.210 108.800 -0.084 0.000 2.760 596 G HA2 -0.259 3.814 3.960 0.053 0.000 0.246 596 G HA3 -0.259 3.134 3.960 -0.945 0.000 0.246 596 G C 0.034 174.508 174.900 -0.709 0.000 1.359 596 G CA -0.130 44.689 45.100 -0.468 0.000 0.861 596 G HN -0.545 7.640 8.290 0.054 0.138 0.541 597 T N -1.698 112.194 114.554 -1.103 0.000 3.278 597 T HA 0.065 4.179 4.350 -0.393 0.000 0.251 597 T C 0.447 174.826 174.700 -0.535 0.000 1.039 597 T CA -0.320 61.433 62.100 -0.579 0.000 0.935 597 T CB -0.701 67.956 68.868 -0.350 0.000 1.034 597 T HN 0.442 7.442 8.240 -2.068 0.000 0.575 598 G N 1.011 109.343 108.800 -0.781 0.000 2.945 598 G HA2 0.225 3.684 3.960 -0.835 0.000 0.225 598 G HA3 0.225 3.757 3.960 -0.713 0.000 0.225 598 G C -0.934 173.434 174.900 -0.887 0.000 1.046 598 G CA -0.074 44.538 45.100 -0.813 0.000 0.842 598 G HN -0.235 7.446 8.290 -0.836 0.107 0.543 599 R N 1.516 121.596 120.500 -0.700 0.000 2.564 599 R HA 0.386 4.380 4.340 -0.576 0.000 0.282 599 R C -0.598 175.530 176.300 -0.287 0.000 1.573 599 R CA -1.398 54.404 56.100 -0.496 0.000 1.588 599 R CB -0.602 29.519 30.300 -0.298 0.000 1.154 599 R HN -0.856 7.049 8.270 -0.609 0.000 0.606 600 W N 1.172 122.364 121.300 -0.180 0.000 2.381 600 W HA -0.298 4.296 4.660 -0.110 0.000 0.301 600 W C 1.700 178.198 176.519 -0.036 0.000 1.205 600 W CA 2.693 59.978 57.345 -0.100 0.000 1.285 600 W CB -0.522 28.911 29.460 -0.045 0.000 1.133 600 W HN 0.212 7.857 8.180 -0.892 0.000 0.521 601 R N -2.153 118.419 120.500 0.121 0.000 2.103 601 R HA -0.484 3.962 4.340 0.177 0.000 0.242 601 R C 1.206 177.544 176.300 0.063 0.000 1.142 601 R CA 3.295 59.449 56.100 0.090 0.000 0.960 601 R CB -1.508 28.785 30.300 -0.011 0.000 0.858 601 R HN 0.142 8.406 8.270 -0.010 0.000 0.439 602 D N -0.878 119.528 120.400 0.011 0.000 2.144 602 D HA -0.171 4.479 4.640 0.017 0.000 0.200 602 D C 2.346 178.683 176.300 0.061 0.000 0.978 602 D CA 3.639 57.648 54.000 0.015 0.000 0.833 602 D CB -0.575 40.210 40.800 -0.026 0.000 0.961 602 D HN -0.082 8.260 8.370 -0.039 0.005 0.470 603 V N 0.067 120.032 119.914 0.084 0.000 2.392 603 V HA -0.557 3.626 4.120 0.106 0.000 0.249 603 V C 1.790 178.007 176.094 0.205 0.000 1.059 603 V CA 4.662 67.039 62.300 0.129 0.000 1.051 603 V CB -0.309 31.594 31.823 0.135 0.000 0.658 603 V HN -0.512 7.631 8.190 0.068 0.088 0.455 604 K N -0.227 120.301 120.400 0.214 0.000 2.103 604 K HA -0.212 4.416 4.320 0.514 0.000 0.204 604 K C 2.645 179.399 176.600 0.256 0.000 1.052 604 K CA 2.620 59.074 56.287 0.279 0.000 0.945 604 K CB -0.244 32.323 32.500 0.111 0.000 0.722 604 K HN -0.370 7.974 8.250 0.175 0.011 0.443 605 M N -1.643 118.046 119.600 0.149 0.000 2.254 605 M HA -0.278 4.268 4.480 0.110 0.000 0.265 605 M C 1.900 178.259 176.300 0.097 0.000 1.066 605 M CA 3.879 59.242 55.300 0.104 0.000 1.123 605 M CB 0.502 33.134 32.600 0.053 0.000 1.388 605 M HN -0.629 7.647 8.290 0.123 0.087 0.425 606 R N -1.916 118.640 120.500 0.093 0.000 2.080 606 R HA -0.146 4.215 4.340 0.036 0.000 0.222 606 R C 1.257 177.594 176.300 0.063 0.000 1.107 606 R CA 2.395 58.530 56.100 0.058 0.000 0.980 606 R CB 0.534 30.857 30.300 0.038 0.000 0.879 606 R HN 0.070 8.403 8.270 0.104 0.000 0.439 607 A N -1.844 121.042 122.820 0.110 0.000 1.831 607 A HA -0.128 4.183 4.320 -0.015 0.000 0.213 607 A C 0.179 177.744 177.584 -0.032 0.000 1.223 607 A CA 1.512 53.568 52.037 0.031 0.000 0.604 607 A CB 0.465 19.500 19.000 0.057 0.000 0.878 607 A HN -0.014 8.122 8.150 0.167 0.114 0.450 608 F N -1.250 118.747 119.950 0.078 0.000 2.467 608 F HA -0.096 4.482 4.527 0.085 0.000 0.362 608 F C -0.170 175.660 175.800 0.050 0.000 1.090 608 F CA 0.440 58.486 58.000 0.077 0.000 1.202 608 F CB 0.482 39.536 39.000 0.091 0.000 1.113 608 F HN -0.608 7.968 8.300 0.594 0.081 0.541 609 D N 1.963 122.463 120.400 0.167 0.000 2.178 609 D HA -0.311 4.379 4.640 0.083 0.000 0.202 609 D C 0.171 176.538 176.300 0.111 0.000 0.974 609 D CA 2.500 56.563 54.000 0.104 0.000 0.841 609 D CB 0.587 41.424 40.800 0.062 0.000 0.953 609 D HN 0.475 8.921 8.370 0.127 0.000 0.478 610 N N -1.860 116.929 118.700 0.148 0.000 3.301 610 N HA 0.022 4.805 4.740 0.072 0.000 0.289 610 N C -1.630 173.940 175.510 0.101 0.000 1.343 610 N CA -1.250 51.864 53.050 0.106 0.000 1.136 610 N CB -2.144 36.402 38.487 0.098 0.000 1.402 610 N HN -0.058 8.427 8.380 0.204 0.017 0.516 611 A N -0.625 122.247 122.820 0.086 0.000 2.713 611 A HA 0.175 4.512 4.320 0.028 0.000 0.296 611 A C -0.030 177.553 177.584 -0.003 0.000 1.255 611 A CA -1.377 50.691 52.037 0.052 0.000 0.955 611 A CB 0.630 19.686 19.000 0.093 0.000 1.149 611 A HN -0.397 7.752 8.150 0.084 0.051 0.538 612 D N -0.695 119.686 120.400 -0.032 0.000 2.120 612 D HA -0.271 4.270 4.640 -0.166 0.000 0.191 612 D C 0.335 176.468 176.300 -0.279 0.000 0.994 612 D CA 2.269 56.175 54.000 -0.156 0.000 0.838 612 D CB 0.108 40.833 40.800 -0.126 0.000 0.976 612 D HN -0.062 8.228 8.370 0.001 0.081 0.447 613 H N -3.749 115.334 119.070 0.021 0.000 2.510 613 H HA 0.191 4.764 4.556 0.028 0.000 0.266 613 H C -0.945 174.384 175.328 0.002 0.000 1.146 613 H CA -0.799 55.260 56.048 0.017 0.000 0.993 613 H CB 0.725 30.495 29.762 0.012 0.000 1.727 613 H HN 0.123 8.433 8.280 0.050 0.000 0.590 614 R N 0.086 120.626 120.500 0.066 0.000 2.679 614 R HA 0.059 4.396 4.340 -0.005 0.000 0.269 614 R C 0.408 176.702 176.300 -0.010 0.000 1.076 614 R CA -0.240 55.858 56.100 -0.003 0.000 1.160 614 R CB 0.188 30.446 30.300 -0.071 0.000 1.054 614 R HN -0.276 7.841 8.270 0.037 0.175 0.507 615 T N -0.446 114.055 114.554 -0.089 0.000 2.766 615 T HA -0.035 4.229 4.350 -0.145 0.000 0.295 615 T C 0.313 174.938 174.700 -0.126 0.000 1.024 615 T CA -0.556 61.440 62.100 -0.173 0.000 1.018 615 T CB 0.899 69.602 68.868 -0.276 0.000 1.002 615 T HN 0.015 8.189 8.240 -0.111 0.000 0.532 616 Y N -0.812 119.477 120.300 -0.018 0.000 2.462 616 Y HA 0.216 4.764 4.550 -0.003 0.000 0.253 616 Y C 0.270 176.106 175.900 -0.106 0.000 1.095 616 Y CA -0.041 58.066 58.100 0.012 0.000 1.283 616 Y CB -0.334 38.233 38.460 0.178 0.000 1.138 616 Y HN 0.146 7.876 8.280 -0.918 0.000 0.522 617 V N 1.264 120.943 119.914 -0.392 0.000 2.548 617 V HA -0.435 3.486 4.120 -0.331 0.000 0.249 617 V C 0.570 176.517 176.094 -0.246 0.000 1.055 617 V CA 3.580 65.681 62.300 -0.331 0.000 1.065 617 V CB -0.090 31.516 31.823 -0.363 0.000 0.681 617 V HN -0.823 6.922 8.190 -0.743 0.000 0.462 618 D N -2.208 118.059 120.400 -0.221 0.000 2.106 618 D HA -0.313 4.236 4.640 -0.151 0.000 0.191 618 D C 2.070 178.273 176.300 -0.161 0.000 0.997 618 D CA 4.113 58.006 54.000 -0.179 0.000 0.834 618 D CB -0.309 40.371 40.800 -0.201 0.000 0.956 618 D HN 0.152 8.354 8.370 -0.252 0.017 0.448 619 L N -4.802 116.338 121.223 -0.138 0.000 2.201 619 L HA -0.070 4.257 4.340 -0.022 0.000 0.212 619 L C 1.665 178.500 176.870 -0.059 0.000 1.105 619 L CA 2.784 57.600 54.840 -0.040 0.000 0.775 619 L CB -0.278 41.824 42.059 0.071 0.000 0.913 619 L HN -0.402 7.737 8.230 -0.150 0.000 0.440 620 K N -0.172 120.112 120.400 -0.193 0.000 2.103 620 K HA -0.297 3.850 4.320 -0.288 0.000 0.204 620 K C 2.027 178.552 176.600 -0.125 0.000 1.052 620 K CA 2.627 58.736 56.287 -0.298 0.000 0.945 620 K CB -0.760 31.362 32.500 -0.631 0.000 0.722 620 K HN -0.718 7.254 8.250 -0.217 0.147 0.443 621 D N -0.213 120.110 120.400 -0.128 0.000 2.123 621 D HA -0.202 4.388 4.640 -0.083 0.000 0.200 621 D C 2.356 178.619 176.300 -0.062 0.000 0.976 621 D CA 3.519 57.465 54.000 -0.090 0.000 0.831 621 D CB -0.273 40.469 40.800 -0.096 0.000 0.974 621 D HN -0.004 8.271 8.370 -0.159 0.000 0.469 622 K N -0.121 120.229 120.400 -0.083 0.000 2.103 622 K HA -0.227 4.015 4.320 -0.130 0.000 0.207 622 K C 2.244 178.832 176.600 -0.020 0.000 1.048 622 K CA 2.765 58.984 56.287 -0.113 0.000 0.930 622 K CB -0.329 32.014 32.500 -0.262 0.000 0.716 622 K HN -0.526 7.661 8.250 -0.105 0.000 0.444 623 W N -0.649 120.578 121.300 -0.122 0.000 2.379 623 W HA -0.323 4.306 4.660 -0.053 0.000 0.307 623 W C 0.963 177.421 176.519 -0.101 0.000 1.200 623 W CA 2.638 59.938 57.345 -0.074 0.000 1.297 623 W CB 0.369 29.809 29.460 -0.033 0.000 1.140 623 W HN -0.441 7.839 8.180 0.183 0.010 0.507 624 K N 0.111 120.541 120.400 0.050 0.000 2.059 624 K HA -0.494 3.744 4.320 -0.137 0.000 0.212 624 K C 2.517 178.913 176.600 -0.338 0.000 1.050 624 K CA 4.116 60.312 56.287 -0.151 0.000 0.927 624 K CB -0.567 31.876 32.500 -0.095 0.000 0.714 624 K HN -0.380 7.969 8.250 0.165 0.000 0.447 625 T N 0.116 114.556 114.554 -0.190 0.000 2.951 625 T HA -0.183 4.125 4.350 -0.071 0.000 0.268 625 T C 1.750 176.355 174.700 -0.159 0.000 1.073 625 T CA 3.295 65.322 62.100 -0.122 0.000 1.134 625 T CB -0.481 68.352 68.868 -0.058 0.000 0.884 625 T HN -0.557 7.607 8.240 -0.126 0.000 0.479 626 L N 1.502 122.574 121.223 -0.252 0.000 1.976 626 L HA -0.329 3.902 4.340 -0.182 0.000 0.209 626 L C 1.740 178.383 176.870 -0.378 0.000 1.071 626 L CA 3.046 57.709 54.840 -0.294 0.000 0.746 626 L CB -0.179 41.670 42.059 -0.350 0.000 0.890 626 L HN -0.562 7.379 8.230 -0.254 0.137 0.432 627 V N -1.187 118.352 119.914 -0.624 0.000 2.332 627 V HA -0.584 3.227 4.120 -0.515 0.000 0.248 627 V C 1.157 177.088 176.094 -0.273 0.000 1.055 627 V CA 3.405 65.362 62.300 -0.573 0.000 1.038 627 V CB 0.199 31.523 31.823 -0.832 0.000 0.651 627 V HN -0.030 7.662 8.190 -0.830 0.000 0.450 628 H N -2.274 116.614 119.070 -0.304 0.000 2.456 628 H HA -0.258 4.185 4.556 -0.190 0.000 0.296 628 H C 2.294 177.536 175.328 -0.144 0.000 1.079 628 H CA 2.590 58.524 56.048 -0.191 0.000 1.322 628 H CB -0.028 29.653 29.762 -0.135 0.000 1.388 628 H HN -0.622 7.485 8.280 -0.289 0.000 0.538 629 T N -1.148 113.390 114.554 -0.027 0.000 2.985 629 T HA -0.223 4.110 4.350 -0.027 0.000 0.266 629 T C 0.697 175.363 174.700 -0.057 0.000 1.076 629 T CA 3.881 65.954 62.100 -0.044 0.000 1.135 629 T CB 0.080 68.915 68.868 -0.055 0.000 0.890 629 T HN -0.682 7.363 8.240 -0.076 0.150 0.480 630 A N 1.209 123.978 122.820 -0.084 0.000 1.892 630 A HA -0.139 4.144 4.320 -0.062 0.000 0.218 630 A C 0.368 177.926 177.584 -0.045 0.000 1.188 630 A CA 2.186 54.180 52.037 -0.071 0.000 0.631 630 A CB 0.232 19.176 19.000 -0.093 0.000 0.822 630 A HN -0.560 7.380 8.150 -0.120 0.138 0.447 631 S N -6.376 109.298 115.700 -0.045 0.000 3.108 631 S HA -0.040 4.407 4.470 -0.039 0.000 0.130 631 S C -0.917 173.657 174.600 -0.043 0.000 0.834 631 S CA 0.746 58.924 58.200 -0.036 0.000 0.840 631 S CB -0.185 63.003 63.200 -0.020 0.000 1.527 631 S HN -0.571 7.707 8.310 -0.053 0.000 0.610 632 I N 0.736 121.265 120.570 -0.068 0.000 3.694 632 I HA 0.283 4.407 4.170 -0.076 0.000 0.259 632 I C -0.968 175.056 176.117 -0.155 0.000 1.070 632 I CA 0.006 61.240 61.300 -0.110 0.000 1.833 632 I CB 1.621 39.535 38.000 -0.143 0.000 1.648 632 I HN -0.318 7.850 8.210 -0.069 0.000 0.431 633 A N 0.053 122.745 122.820 -0.214 0.000 2.305 633 A HA 0.531 4.760 4.320 -0.152 0.000 0.322 633 A C -2.147 175.375 177.584 -0.104 0.000 1.187 633 A CA -2.926 49.002 52.037 -0.181 0.000 0.825 633 A CB 0.273 19.119 19.000 -0.256 0.000 1.164 633 A HN -0.489 7.516 8.150 -0.241 0.000 0.498 634 P HA -0.108 4.285 4.420 -0.046 0.000 0.216 634 P C 0.766 178.041 177.300 -0.041 0.000 1.153 634 P CA 2.024 65.094 63.100 -0.050 0.000 0.844 634 P CB 0.372 32.046 31.700 -0.042 0.000 0.787 635 Q N -2.802 116.972 119.800 -0.044 0.000 2.435 635 Q HA -0.265 4.061 4.340 -0.024 0.000 0.207 635 Q C 0.508 176.493 176.000 -0.026 0.000 0.956 635 Q CA 1.807 57.592 55.803 -0.031 0.000 0.917 635 Q CB -0.829 27.892 28.738 -0.028 0.000 0.997 635 Q HN 0.033 8.271 8.270 -0.054 0.000 0.497 636 Q N -3.613 116.164 119.800 -0.038 0.000 2.444 636 Q HA -0.055 4.283 4.340 -0.003 0.000 0.206 636 Q C -0.350 175.644 176.000 -0.010 0.000 0.948 636 Q CA -0.077 55.714 55.803 -0.019 0.000 0.946 636 Q CB -0.345 28.374 28.738 -0.031 0.000 1.027 636 Q HN -0.019 8.044 8.270 -0.059 0.172 0.513 637 R N -1.157 119.332 120.500 -0.018 0.000 2.446 637 R HA -0.149 4.182 4.340 -0.016 0.000 0.325 637 R C 0.567 176.864 176.300 -0.006 0.000 0.997 637 R CA 0.368 56.460 56.100 -0.014 0.000 1.010 637 R CB -0.265 30.025 30.300 -0.016 0.000 0.946 637 R HN -0.878 7.294 8.270 -0.024 0.084 0.422 638 R N 3.244 123.742 120.500 -0.003 0.000 2.293 638 R HA -0.307 4.038 4.340 0.008 0.000 0.219 638 R C 1.518 177.821 176.300 0.006 0.000 1.091 638 R CA 1.574 57.677 56.100 0.005 0.000 1.004 638 R CB -0.043 30.262 30.300 0.008 0.000 0.865 638 R HN 0.536 8.802 8.270 -0.007 0.000 0.469 639 G N -1.863 106.938 108.800 0.001 0.000 2.990 639 G HA2 -0.409 3.550 3.960 -0.001 0.000 0.225 639 G HA3 -0.409 3.553 3.960 0.004 0.000 0.225 639 G C -0.774 174.129 174.900 0.005 0.000 1.304 639 G CA 0.302 45.403 45.100 0.002 0.000 0.816 639 G HN 0.043 8.270 8.290 -0.003 0.062 0.528 640 E N 4.468 124.674 120.200 0.010 0.000 2.459 640 E HA -0.038 4.319 4.350 0.011 0.000 0.264 640 E C -1.684 174.922 176.600 0.010 0.000 1.055 640 E CA -1.475 54.933 56.400 0.013 0.000 0.957 640 E CB -0.256 29.457 29.700 0.022 0.000 0.952 640 E HN -0.447 7.833 8.360 0.012 0.088 0.448 641 P HA 0.052 4.474 4.420 0.004 0.000 0.271 641 P C -1.187 176.119 177.300 0.010 0.000 1.233 641 P CA -0.041 63.063 63.100 0.007 0.000 0.764 641 P CB 0.124 31.828 31.700 0.007 0.000 0.825 642 V N -0.018 119.899 119.914 0.005 0.000 2.680 642 V HA 0.475 4.602 4.120 0.012 0.000 0.309 642 V C -1.334 174.761 176.094 0.002 0.000 1.052 642 V CA -4.621 57.682 62.300 0.005 0.000 0.908 642 V CB 0.318 32.138 31.823 -0.004 0.000 1.001 642 V HN -0.211 7.980 8.190 0.001 0.000 0.431 643 P HA 0.131 4.555 4.420 0.006 0.000 0.271 643 P C 0.233 177.534 177.300 0.002 0.000 1.226 643 P CA -0.356 62.748 63.100 0.007 0.000 0.765 643 P CB 1.119 32.827 31.700 0.014 0.000 0.835 644 Q N 3.595 123.396 119.800 0.001 0.000 2.364 644 Q HA -0.397 3.939 4.340 -0.007 0.000 0.209 644 Q C 1.688 177.690 176.000 0.003 0.000 0.977 644 Q CA 3.170 58.972 55.803 -0.001 0.000 0.885 644 Q CB -0.004 28.734 28.738 0.000 0.000 0.941 644 Q HN 0.649 8.920 8.270 0.003 0.000 0.464 645 D N -2.061 118.344 120.400 0.009 0.000 2.149 645 D HA -0.205 4.444 4.640 0.014 0.000 0.201 645 D C 1.779 178.092 176.300 0.020 0.000 0.972 645 D CA 3.117 57.126 54.000 0.016 0.000 0.835 645 D CB -0.089 40.723 40.800 0.020 0.000 0.966 645 D HN 0.195 8.513 8.370 0.009 0.058 0.476 646 L N -0.992 120.241 121.223 0.016 0.000 2.049 646 L HA -0.352 4.013 4.340 0.041 0.000 0.203 646 L C 1.767 178.628 176.870 -0.015 0.000 1.074 646 L CA 2.832 57.682 54.840 0.018 0.000 0.749 646 L CB 0.002 42.071 42.059 0.016 0.000 0.907 646 L HN -0.708 7.529 8.230 0.013 0.000 0.439 647 L N -2.189 119.013 121.223 -0.035 0.000 2.129 647 L HA -0.464 3.805 4.340 -0.117 0.000 0.212 647 L C 2.459 179.302 176.870 -0.045 0.000 1.087 647 L CA 3.285 58.085 54.840 -0.066 0.000 0.757 647 L CB -0.942 41.086 42.059 -0.051 0.000 0.896 647 L HN -0.533 7.683 8.230 -0.023 0.000 0.434 648 D N -1.284 119.110 120.400 -0.011 0.000 2.103 648 D HA -0.179 4.466 4.640 0.009 0.000 0.199 648 D C 2.688 179.006 176.300 0.030 0.000 0.978 648 D CA 3.294 57.300 54.000 0.009 0.000 0.829 648 D CB -0.186 40.622 40.800 0.013 0.000 0.981 648 D HN -0.571 7.774 8.370 -0.006 0.021 0.464 649 R N -1.255 119.271 120.500 0.043 0.000 2.092 649 R HA -0.236 4.150 4.340 0.077 0.000 0.231 649 R C 2.438 178.830 176.300 0.155 0.000 1.119 649 R CA 2.133 58.286 56.100 0.089 0.000 0.970 649 R CB -0.379 29.981 30.300 0.100 0.000 0.864 649 R HN -0.652 7.567 8.270 0.032 0.070 0.440 650 V N 0.957 120.906 119.914 0.059 0.000 2.261 650 V HA -0.416 3.797 4.120 0.155 0.000 0.246 650 V C 1.571 177.691 176.094 0.044 0.000 1.047 650 V CA 4.857 67.100 62.300 -0.096 0.000 1.015 650 V CB -0.339 31.161 31.823 -0.538 0.000 0.642 650 V HN 0.431 8.607 8.190 0.001 0.015 0.446 651 L N -1.927 119.301 121.223 0.008 0.000 2.191 651 L HA -0.321 4.084 4.340 0.108 0.000 0.212 651 L C 2.352 179.352 176.870 0.217 0.000 1.103 651 L CA 2.686 57.587 54.840 0.103 0.000 0.769 651 L CB -0.754 41.335 42.059 0.050 0.000 0.908 651 L HN -0.508 7.697 8.230 -0.042 0.000 0.438 652 A N -0.353 122.576 122.820 0.182 0.000 1.873 652 A HA -0.291 4.099 4.320 0.117 0.000 0.215 652 A C 1.757 179.484 177.584 0.239 0.000 1.186 652 A CA 2.896 55.025 52.037 0.154 0.000 0.616 652 A CB -0.826 18.220 19.000 0.077 0.000 0.823 652 A HN -0.385 7.717 8.150 0.146 0.135 0.442 653 A N -1.848 121.203 122.820 0.385 0.000 1.897 653 A HA -0.385 4.128 4.320 0.321 0.000 0.215 653 A C 1.193 179.184 177.584 0.680 0.000 1.181 653 A CA 2.922 55.276 52.037 0.527 0.000 0.620 653 A CB -0.673 18.721 19.000 0.656 0.000 0.821 653 A HN -0.506 7.894 8.150 0.416 0.000 0.443 654 H N 0.200 119.680 119.070 0.683 0.000 2.352 654 H HA -0.345 4.624 4.556 0.689 0.000 0.299 654 H C 2.084 177.636 175.328 0.374 0.000 1.097 654 H CA 4.269 60.679 56.048 0.604 0.000 1.311 654 H CB 0.422 30.479 29.762 0.491 0.000 1.377 654 H HN 0.276 9.086 8.280 0.884 0.000 0.504 655 A N -1.609 121.429 122.820 0.364 0.000 1.874 655 A HA -0.242 4.170 4.320 0.152 0.000 0.214 655 A C 1.572 179.229 177.584 0.123 0.000 1.189 655 A CA 2.473 54.638 52.037 0.212 0.000 0.615 655 A CB -0.991 18.142 19.000 0.222 0.000 0.830 655 A HN -0.210 8.102 8.150 0.445 0.105 0.443 656 Y N 0.260 120.556 120.300 -0.007 0.000 2.128 656 Y HA -0.355 4.109 4.550 -0.144 0.000 0.284 656 Y C 1.607 177.397 175.900 -0.183 0.000 1.154 656 Y CA 3.384 61.382 58.100 -0.170 0.000 1.149 656 Y CB -0.151 38.109 38.460 -0.333 0.000 0.976 656 Y HN -0.287 8.049 8.280 0.272 0.107 0.505 657 W N -4.207 117.027 121.300 -0.110 0.000 2.436 657 W HA -0.262 4.147 4.660 -0.419 0.000 0.284 657 W C 2.705 179.109 176.519 -0.191 0.000 1.225 657 W CA 1.779 58.992 57.345 -0.220 0.000 1.271 657 W CB 0.312 29.732 29.460 -0.067 0.000 1.114 657 W HN 0.336 8.498 8.180 0.158 0.112 0.559 658 S N 0.340 116.071 115.700 0.051 0.000 2.383 658 S HA -0.494 3.964 4.470 -0.020 0.000 0.229 658 S C 1.391 175.974 174.600 -0.028 0.000 1.030 658 S CA 2.871 61.054 58.200 -0.028 0.000 1.002 658 S CB -0.472 62.666 63.200 -0.103 0.000 0.829 658 S HN -0.301 7.932 8.310 0.067 0.117 0.467 659 Q N 0.408 120.167 119.800 -0.068 0.000 2.234 659 Q HA -0.289 4.164 4.340 -0.039 -0.137 0.206 659 Q C 1.810 177.765 176.000 -0.075 0.000 0.980 659 Q CA 2.415 58.171 55.803 -0.078 0.000 0.869 659 Q CB -0.216 28.445 28.738 -0.127 0.000 0.912 659 Q HN -0.493 7.708 8.270 -0.091 0.015 0.436 660 Q N -2.462 117.292 119.800 -0.076 0.000 2.119 660 Q HA -0.248 4.058 4.340 -0.056 0.000 0.201 660 Q C 1.393 177.386 176.000 -0.011 0.000 0.972 660 Q CA 2.380 58.161 55.803 -0.036 0.000 0.847 660 Q CB 0.368 29.122 28.738 0.027 0.000 0.903 660 Q HN -0.341 7.717 8.270 -0.084 0.162 0.433 661 Q N -2.437 117.362 119.800 -0.000 0.000 2.377 661 Q HA 0.113 4.454 4.340 0.002 0.000 0.193 661 Q C 1.145 177.150 176.000 0.007 0.000 0.986 661 Q CA 0.339 56.145 55.803 0.005 0.000 0.851 661 Q CB 1.768 30.514 28.738 0.013 0.000 0.986 661 Q HN -0.344 7.829 8.270 0.003 0.098 0.559 662 G N -1.107 107.701 108.800 0.012 0.000 2.782 662 G HA2 0.249 4.221 3.960 0.020 0.000 0.201 662 G HA3 0.249 4.227 3.960 0.030 0.000 0.201 662 G C -2.533 172.378 174.900 0.019 0.000 1.374 662 G CA -0.374 44.739 45.100 0.020 0.000 1.039 662 G HN -0.394 7.902 8.290 0.010 0.000 0.576 663 K N -1.946 118.475 120.400 0.035 0.000 2.592 663 K HA 0.191 4.532 4.320 0.036 0.000 0.265 663 K C -1.177 175.465 176.600 0.070 0.000 1.006 663 K CA 0.438 56.750 56.287 0.042 0.000 0.907 663 K CB 1.095 33.614 32.500 0.031 0.000 1.309 663 K HN -0.257 8.019 8.250 0.043 0.000 0.452 664 Q N 2.785 122.646 119.800 0.100 0.000 2.536 664 Q HA 0.128 4.534 4.340 0.110 0.000 0.212 664 Q C -1.291 174.842 176.000 0.222 0.000 0.743 664 Q CA 0.623 56.509 55.803 0.138 0.000 0.929 664 Q CB 1.599 30.429 28.738 0.155 0.000 1.313 664 Q HN 0.454 8.782 8.270 0.096 0.000 0.524 665 H N 0.808 119.920 119.070 0.071 0.000 3.343 665 H HA 0.254 4.840 4.556 0.050 0.000 0.330 665 H C -1.772 173.603 175.328 0.078 0.000 1.405 665 H CA -0.075 56.012 56.048 0.066 0.000 1.622 665 H CB 1.098 30.899 29.762 0.065 0.000 2.184 665 H HN -0.125 8.271 8.280 0.194 0.000 0.433 666 V N -0.217 119.611 119.914 -0.142 0.000 3.267 666 V HA 0.433 4.546 4.120 -0.012 0.000 0.317 666 V C -1.312 174.671 176.094 -0.184 0.000 1.131 666 V CA -1.895 60.350 62.300 -0.091 0.000 1.031 666 V CB 1.602 33.411 31.823 -0.023 0.000 1.159 666 V HN -0.150 7.950 8.190 -0.150 0.000 0.454 667 E N -0.647 119.507 120.200 -0.076 0.000 2.392 667 E HA 0.466 4.742 4.350 -0.124 0.000 0.269 667 E C -2.072 174.501 176.600 -0.045 0.000 0.924 667 E CA -3.019 53.332 56.400 -0.081 0.000 0.784 667 E CB 1.772 31.438 29.700 -0.056 0.000 1.292 667 E HN 0.119 8.474 8.360 -0.008 0.000 0.447 668 P HA 0.126 4.527 4.420 -0.033 0.000 0.259 668 P C -1.357 175.902 177.300 -0.069 0.000 1.635 668 P CA 0.552 63.625 63.100 -0.045 0.000 1.199 668 P CB -0.828 30.849 31.700 -0.039 0.000 1.850 669 L N 4.065 125.231 121.223 -0.095 0.000 2.710 669 L HA 0.271 4.513 4.340 -0.162 0.000 0.260 669 L C -2.456 174.194 176.870 -0.367 0.000 0.993 669 L CA 0.104 54.825 54.840 -0.197 0.000 0.877 669 L CB 3.737 45.667 42.059 -0.215 0.000 1.461 669 L HN -0.456 7.722 8.230 -0.055 0.020 0.413 670 K N 0.698 120.816 120.400 -0.468 0.000 2.536 670 K HA 0.257 3.773 4.320 -1.340 0.000 0.269 670 K C -1.425 174.815 176.600 -0.598 0.000 0.965 670 K CA -1.023 54.868 56.287 -0.661 0.000 0.860 670 K CB 2.021 34.388 32.500 -0.220 0.000 1.423 670 K HN -0.039 8.004 8.250 -0.345 0.000 0.438 671 I N -4.213 116.007 120.570 -0.583 0.000 3.458 671 I HA 0.515 4.546 4.170 -0.231 0.000 0.316 671 I C -1.742 174.324 176.117 -0.085 0.000 1.202 671 I CA -1.138 59.980 61.300 -0.303 0.000 0.929 671 I CB 1.872 39.674 38.000 -0.331 0.000 1.340 671 I HN 0.085 7.929 8.210 -0.609 0.000 0.481 672 L N -3.934 117.294 121.223 0.009 0.000 2.654 672 L HA 0.562 4.991 4.340 0.149 0.000 0.257 672 L C -2.519 174.441 176.870 0.150 0.000 1.093 672 L CA -0.271 54.629 54.840 0.100 0.000 0.903 672 L CB 2.267 44.362 42.059 0.059 0.000 1.520 672 L HN -0.118 8.100 8.230 -0.019 0.000 0.402 673 D N -2.098 118.391 120.400 0.149 0.000 2.615 673 D HA 0.221 4.955 4.640 0.157 0.000 0.267 673 D C -1.750 174.602 176.300 0.087 0.000 1.236 673 D CA -0.283 53.800 54.000 0.138 0.000 0.839 673 D CB 1.759 42.647 40.800 0.145 0.000 1.380 673 D HN 0.009 8.458 8.370 0.132 0.000 0.433 674 A N -1.509 121.351 122.820 0.067 0.000 2.590 674 A HA 0.077 4.414 4.320 0.028 0.000 0.296 674 A C -1.828 175.769 177.584 0.022 0.000 1.050 674 A CA -0.099 51.960 52.037 0.037 0.000 0.697 674 A CB 1.693 20.715 19.000 0.037 0.000 1.277 674 A HN 0.067 8.263 8.150 0.077 0.000 0.411 675 K N -0.656 119.748 120.400 0.006 0.000 2.245 675 K HA 0.491 4.810 4.320 -0.001 0.000 0.234 675 K C -1.185 175.414 176.600 -0.003 0.000 1.021 675 K CA -0.914 55.371 56.287 -0.003 0.000 0.898 675 K CB 0.719 33.211 32.500 -0.014 0.000 1.163 675 K HN -0.075 8.177 8.250 0.004 0.000 0.459 676 A N -0.056 122.760 122.820 -0.006 0.000 2.414 676 A HA 0.216 4.534 4.320 -0.004 0.000 0.278 676 A C -1.354 176.225 177.584 -0.007 0.000 1.228 676 A CA -0.365 51.669 52.037 -0.006 0.000 0.857 676 A CB 0.958 19.955 19.000 -0.006 0.000 1.389 676 A HN 0.037 8.182 8.150 -0.008 0.000 0.452 677 Q N 0.470 120.266 119.800 -0.006 0.000 2.271 677 Q HA 0.126 4.461 4.340 -0.008 0.000 0.268 677 Q C -1.130 174.866 176.000 -0.006 0.000 1.021 677 Q CA -0.109 55.690 55.803 -0.007 0.000 0.802 677 Q CB 1.477 30.211 28.738 -0.006 0.000 1.282 677 Q HN 0.049 8.316 8.270 -0.005 0.000 0.431 678 K N 5.259 125.655 120.400 -0.006 0.000 2.604 678 K HA 0.203 4.520 4.320 -0.004 0.000 0.247 678 K C -1.390 175.207 176.600 -0.005 0.000 0.956 678 K CA -0.452 55.832 56.287 -0.005 0.000 0.896 678 K CB -0.077 32.420 32.500 -0.005 0.000 1.131 678 K HN 0.246 8.492 8.250 -0.007 0.000 0.440 679 V N 2.445 122.357 119.914 -0.004 0.000 2.483 679 V HA 0.198 4.316 4.120 -0.003 0.000 0.295 679 V C -0.023 176.070 176.094 -0.002 0.000 1.035 679 V CA -0.125 62.173 62.300 -0.003 0.000 0.896 679 V CB 1.616 33.437 31.823 -0.003 0.000 0.986 679 V HN 0.209 8.397 8.190 -0.003 0.000 0.447 680 G N 7.225 116.024 108.800 -0.001 0.000 3.392 680 G HA2 0.125 4.085 3.960 -0.001 0.000 0.188 680 G HA3 0.125 4.085 3.960 -0.000 0.000 0.188 680 G C -0.655 174.245 174.900 0.000 0.000 1.485 680 G CA -0.476 44.623 45.100 -0.000 0.000 0.943 680 G HN 0.144 8.433 8.290 -0.002 0.000 0.627 681 A N 0.000 122.821 122.820 0.001 0.000 2.254 681 A HA 0.000 4.321 4.320 0.001 0.000 0.244 681 A CA 0.000 52.038 52.037 0.001 0.000 0.836 681 A CB 0.000 19.001 19.000 0.002 0.000 0.831 681 A HN 0.000 8.151 8.150 0.001 0.000 0.486