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 2kg7_1_B DATA FIRST_RESID 601 DATA SEQUENCE SMSQIMYNYP AMLGHAGDMA GYAGTLQSLG AEIAVEQAAL QSAWQGDTGI DATA SEQUENCE TYQAWQAQWN QAMEDLVRAY HAMSSTHEAN TMAMMARDTA EAAKWGG 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 601 S HA 0.000 4.426 4.470 -0.074 0.000 0.327 601 S C 0.000 174.571 174.600 -0.048 0.000 1.055 601 S CA 0.000 58.168 58.200 -0.054 0.000 1.107 601 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 602 M N 4.785 124.332 119.600 -0.089 0.000 2.353 602 M HA 0.250 4.727 4.480 -0.005 0.000 0.218 602 M C -0.409 175.778 176.300 -0.188 0.000 1.044 602 M CA 0.774 56.034 55.300 -0.067 0.000 0.615 602 M CB 0.600 33.188 32.600 -0.021 0.000 1.531 602 M HN 0.113 8.323 8.290 -0.133 0.000 0.378 603 S N -0.036 115.603 115.700 -0.101 0.000 2.554 603 S HA -0.008 4.282 4.470 -0.299 0.000 0.227 603 S C 0.869 175.532 174.600 0.106 0.000 1.050 603 S CA 0.998 59.142 58.200 -0.094 0.000 0.927 603 S CB 1.255 64.393 63.200 -0.103 0.000 0.859 603 S HN 0.008 8.289 8.310 -0.048 0.000 0.494 604 Q N -0.174 119.677 119.800 0.085 0.000 2.322 604 Q HA 0.036 4.433 4.340 0.095 0.000 0.203 604 Q C 0.218 176.289 176.000 0.118 0.000 0.923 604 Q CA 0.960 56.818 55.803 0.092 0.000 0.949 604 Q CB -0.223 28.544 28.738 0.049 0.000 1.039 604 Q HN 0.219 8.517 8.270 0.046 0.000 0.496 605 I N -0.143 120.545 120.570 0.196 0.000 2.185 605 I HA -0.188 4.041 4.170 0.099 0.000 0.235 605 I C 0.345 176.511 176.117 0.080 0.000 1.069 605 I CA 1.686 63.082 61.300 0.160 0.000 1.354 605 I CB 0.216 38.363 38.000 0.244 0.000 1.093 605 I HN -0.300 7.975 8.210 0.270 0.098 0.411 606 M N -5.865 113.751 119.600 0.028 0.000 5.337 606 M HA 0.150 4.601 4.480 -0.049 0.000 0.630 606 M C -1.418 174.665 176.300 -0.362 0.000 2.346 606 M CA -0.022 55.177 55.300 -0.168 0.000 0.364 606 M CB 0.229 32.688 32.600 -0.234 0.000 1.453 606 M HN -0.666 7.758 8.290 0.223 0.000 0.676 607 Y N 0.725 121.042 120.300 0.028 0.000 2.747 607 Y HA 0.275 4.848 4.550 0.040 0.000 0.362 607 Y C -0.552 175.381 175.900 0.056 0.000 1.026 607 Y CA -0.530 57.590 58.100 0.035 0.000 1.135 607 Y CB -1.554 36.916 38.460 0.016 0.000 1.175 607 Y HN -0.183 8.262 8.280 0.276 0.000 0.643 608 N N 1.260 120.060 118.700 0.167 0.000 2.028 608 N HA -0.230 4.625 4.740 0.193 0.000 0.194 608 N C -0.341 175.378 175.510 0.349 0.000 1.050 608 N CA 1.767 54.949 53.050 0.219 0.000 0.848 608 N CB 0.387 38.974 38.487 0.167 0.000 1.038 608 N HN 0.227 8.664 8.380 0.094 0.000 0.423 609 Y N -3.322 117.010 120.300 0.053 0.000 2.605 609 Y HA 0.225 4.806 4.550 0.052 0.000 0.343 609 Y C -1.793 174.146 175.900 0.065 0.000 1.036 609 Y CA -2.873 55.258 58.100 0.051 0.000 1.065 609 Y CB 1.534 40.013 38.460 0.032 0.000 1.288 609 Y HN -0.642 7.813 8.280 0.291 0.000 0.481 610 P HA 0.083 4.564 4.420 0.102 0.000 0.252 610 P C -1.372 176.002 177.300 0.123 0.000 1.694 610 P CA -0.194 62.963 63.100 0.095 0.000 1.163 610 P CB -1.223 30.496 31.700 0.033 0.000 1.934 611 A N 3.798 126.692 122.820 0.122 0.000 1.844 611 A HA -0.109 4.268 4.320 0.095 0.000 0.212 611 A C 1.107 178.732 177.584 0.069 0.000 1.221 611 A CA 2.090 54.181 52.037 0.090 0.000 0.607 611 A CB 0.053 19.093 19.000 0.067 0.000 0.878 611 A HN 0.334 8.533 8.150 0.131 0.030 0.451 612 M N -2.471 117.169 119.600 0.067 0.000 2.429 612 M HA -0.055 4.449 4.480 0.040 0.000 0.265 612 M C -0.293 176.049 176.300 0.069 0.000 1.120 612 M CA 0.349 55.682 55.300 0.054 0.000 1.173 612 M CB 0.503 33.130 32.600 0.044 0.000 1.343 612 M HN -0.279 8.056 8.290 0.076 0.000 0.464 613 L N -0.998 120.280 121.223 0.091 0.000 2.525 613 L HA -0.233 4.157 4.340 0.083 0.000 0.278 613 L C 0.188 177.118 176.870 0.100 0.000 1.218 613 L CA 0.966 55.860 54.840 0.090 0.000 0.878 613 L CB 0.283 42.395 42.059 0.088 0.000 1.127 613 L HN -0.560 7.734 8.230 0.107 0.000 0.492 614 G N 3.054 111.934 108.800 0.132 0.000 2.384 614 G HA2 -0.161 4.164 3.960 0.248 0.000 0.200 614 G HA3 -0.161 3.909 3.960 0.183 0.000 0.200 614 G C -1.551 173.531 174.900 0.304 0.000 1.205 614 G CA -0.696 44.537 45.100 0.222 0.000 1.116 614 G HN -0.432 7.931 8.290 0.122 0.000 0.547 615 H N 0.238 119.387 119.070 0.133 0.000 2.570 615 H HA 0.095 4.538 4.556 -0.189 0.000 0.342 615 H C -0.920 174.382 175.328 -0.044 0.000 1.245 615 H CA -0.312 55.680 56.048 -0.094 0.000 1.318 615 H CB 1.412 31.009 29.762 -0.275 0.000 1.694 615 H HN 0.258 8.745 8.280 0.346 0.000 0.592 616 A N 1.836 124.487 122.820 -0.282 0.000 3.189 616 A HA 0.147 4.423 4.320 -0.072 0.000 0.213 616 A C -1.579 175.871 177.584 -0.223 0.000 1.205 616 A CA 0.394 52.333 52.037 -0.164 0.000 1.238 616 A CB 0.283 19.228 19.000 -0.090 0.000 1.268 616 A HN 0.603 8.286 8.150 -0.780 0.000 0.785 617 G N -0.853 107.774 108.800 -0.288 0.000 2.233 617 G HA2 -0.094 3.810 3.960 -0.093 0.000 0.162 617 G HA3 -0.094 3.774 3.960 -0.153 0.000 0.162 617 G C -2.558 172.212 174.900 -0.216 0.000 1.327 617 G CA -0.195 44.791 45.100 -0.190 0.000 1.187 617 G HN -0.229 7.876 8.290 -0.307 0.000 0.479 618 D N 1.214 121.544 120.400 -0.116 0.000 2.552 618 D HA 0.301 4.966 4.640 0.040 0.000 0.285 618 D C -0.269 176.064 176.300 0.055 0.000 1.206 618 D CA -0.234 53.754 54.000 -0.020 0.000 0.826 618 D CB 0.830 41.617 40.800 -0.021 0.000 1.179 618 D HN 0.228 8.556 8.370 -0.071 0.000 0.508 619 M N 0.748 120.391 119.600 0.072 0.000 2.287 619 M HA -0.190 4.562 4.480 0.454 0.000 0.266 619 M C 1.467 177.997 176.300 0.383 0.000 1.079 619 M CA 2.420 57.896 55.300 0.294 0.000 1.146 619 M CB 0.591 33.288 32.600 0.162 0.000 1.374 619 M HN -0.057 8.164 8.290 -0.115 0.000 0.435 620 A N -1.539 121.477 122.820 0.328 0.000 1.986 620 A HA -0.266 4.413 4.320 0.598 0.000 0.220 620 A C 2.187 179.917 177.584 0.243 0.000 1.171 620 A CA 3.069 55.347 52.037 0.402 0.000 0.640 620 A CB -0.572 18.670 19.000 0.403 0.000 0.811 620 A HN 0.185 8.521 8.150 0.310 0.000 0.451 621 G N -1.640 107.240 108.800 0.134 0.000 2.394 621 G HA2 -0.283 3.694 3.960 0.028 0.000 0.215 621 G HA3 -0.283 3.647 3.960 -0.051 0.000 0.215 621 G C 1.114 175.994 174.900 -0.034 0.000 1.165 621 G CA 1.489 46.597 45.100 0.014 0.000 0.784 621 G HN -0.040 8.306 8.290 0.139 0.028 0.535 622 Y N 2.786 123.040 120.300 -0.078 0.000 2.151 622 Y HA -0.350 4.095 4.550 -0.176 0.000 0.284 622 Y C 2.086 177.747 175.900 -0.399 0.000 1.166 622 Y CA 2.495 60.440 58.100 -0.258 0.000 1.163 622 Y CB -0.443 37.792 38.460 -0.375 0.000 0.974 622 Y HN -0.891 7.357 8.280 0.075 0.077 0.511 623 A N -2.662 120.023 122.820 -0.226 0.000 1.855 623 A HA -0.341 3.779 4.320 -0.332 0.000 0.215 623 A C 2.197 179.769 177.584 -0.020 0.000 1.191 623 A CA 2.494 54.442 52.037 -0.147 0.000 0.613 623 A CB -0.702 18.432 19.000 0.222 0.000 0.829 623 A HN -0.576 7.533 8.150 -0.062 0.004 0.442 624 G N -2.162 106.657 108.800 0.031 0.000 2.479 624 G HA2 -0.370 3.599 3.960 0.014 0.000 0.220 624 G HA3 -0.370 3.605 3.960 0.024 0.000 0.220 624 G C 0.978 175.879 174.900 0.001 0.000 1.115 624 G CA 2.060 47.170 45.100 0.017 0.000 0.757 624 G HN -0.197 8.139 8.290 0.076 0.000 0.560 625 T N 4.237 118.784 114.554 -0.012 0.000 2.833 625 T HA -0.341 4.007 4.350 -0.004 0.000 0.269 625 T C 1.712 176.418 174.700 0.009 0.000 1.054 625 T CA 5.073 67.169 62.100 -0.007 0.000 1.135 625 T CB -0.286 68.574 68.868 -0.013 0.000 0.869 625 T HN -0.238 7.845 8.240 -0.022 0.144 0.466 626 L N -0.549 120.670 121.223 -0.006 0.000 2.027 626 L HA -0.385 3.964 4.340 0.016 0.000 0.206 626 L C 1.617 178.493 176.870 0.011 0.000 1.074 626 L CA 2.784 57.622 54.840 -0.003 0.000 0.745 626 L CB -1.854 40.184 42.059 -0.037 0.000 0.898 626 L HN -0.076 8.014 8.230 -0.026 0.124 0.433 627 Q N -0.908 118.892 119.800 0.001 0.000 2.045 627 Q HA -0.441 3.894 4.340 -0.010 0.000 0.206 627 Q C 2.656 178.692 176.000 0.061 0.000 0.991 627 Q CA 3.598 59.409 55.803 0.013 0.000 0.851 627 Q CB -0.382 28.359 28.738 0.005 0.000 0.911 627 Q HN -0.473 7.794 8.270 -0.006 0.000 0.418 628 S N -0.727 115.005 115.700 0.053 0.000 2.399 628 S HA -0.274 4.240 4.470 0.073 0.000 0.231 628 S C 2.355 177.013 174.600 0.097 0.000 1.022 628 S CA 2.827 61.067 58.200 0.067 0.000 0.983 628 S CB -0.095 63.131 63.200 0.043 0.000 0.803 628 S HN -0.703 7.628 8.310 0.034 0.000 0.480 629 L N 1.081 122.363 121.223 0.098 0.000 2.017 629 L HA -0.198 4.207 4.340 0.109 0.000 0.208 629 L C 2.089 179.092 176.870 0.222 0.000 1.073 629 L CA 2.375 57.292 54.840 0.128 0.000 0.745 629 L CB -0.662 41.461 42.059 0.107 0.000 0.894 629 L HN -0.405 7.760 8.230 0.073 0.109 0.432 630 G N -3.066 105.906 108.800 0.287 0.000 2.422 630 G HA2 -0.349 4.105 3.960 0.823 0.000 0.218 630 G HA3 -0.349 3.957 3.960 0.576 0.000 0.218 630 G C 0.586 175.840 174.900 0.590 0.000 1.146 630 G CA 1.835 47.304 45.100 0.615 0.000 0.769 630 G HN 0.210 8.613 8.290 0.187 0.000 0.547 631 A N 0.957 123.983 122.820 0.344 0.000 1.986 631 A HA -0.295 4.193 4.320 0.281 0.000 0.220 631 A C 2.074 179.753 177.584 0.158 0.000 1.171 631 A CA 2.961 55.140 52.037 0.237 0.000 0.640 631 A CB -0.776 18.314 19.000 0.150 0.000 0.811 631 A HN -0.242 8.051 8.150 0.262 0.015 0.451 632 E N -2.141 118.145 120.200 0.144 0.000 2.072 632 E HA -0.265 4.121 4.350 0.060 0.000 0.191 632 E C 2.384 179.008 176.600 0.040 0.000 0.985 632 E CA 2.746 59.196 56.400 0.082 0.000 0.801 632 E CB -0.288 29.461 29.700 0.082 0.000 0.750 632 E HN -0.540 7.797 8.360 0.175 0.128 0.452 633 I N -0.450 120.150 120.570 0.049 0.000 2.439 633 I HA -0.343 3.775 4.170 -0.086 0.000 0.251 633 I C 1.540 177.530 176.117 -0.213 0.000 1.139 633 I CA 3.057 64.298 61.300 -0.099 0.000 1.438 633 I CB -0.300 37.603 38.000 -0.162 0.000 1.085 633 I HN -0.502 7.705 8.210 0.153 0.095 0.427 634 A N 0.145 122.886 122.820 -0.132 0.000 1.930 634 A HA -0.242 4.085 4.320 0.012 0.000 0.217 634 A C 1.801 179.362 177.584 -0.038 0.000 1.175 634 A CA 3.191 55.207 52.037 -0.036 0.000 0.627 634 A CB -0.540 18.537 19.000 0.128 0.000 0.815 634 A HN -0.030 8.010 8.150 -0.010 0.103 0.443 635 V N -2.205 117.700 119.914 -0.015 0.000 2.591 635 V HA -0.359 3.753 4.120 -0.013 0.000 0.249 635 V C 1.551 177.611 176.094 -0.057 0.000 1.053 635 V CA 2.772 65.060 62.300 -0.019 0.000 1.068 635 V CB 0.074 31.902 31.823 0.008 0.000 0.689 635 V HN -0.341 7.856 8.190 0.011 0.000 0.462 636 E N -0.642 119.511 120.200 -0.078 0.000 2.028 636 E HA -0.294 4.019 4.350 -0.062 0.000 0.191 636 E C 2.692 179.213 176.600 -0.132 0.000 0.988 636 E CA 3.093 59.440 56.400 -0.089 0.000 0.799 636 E CB -0.210 29.441 29.700 -0.082 0.000 0.755 636 E HN -0.460 7.774 8.360 -0.072 0.083 0.447 637 Q N -1.126 118.539 119.800 -0.226 0.000 2.226 637 Q HA -0.222 3.993 4.340 -0.208 0.000 0.204 637 Q C 2.324 178.198 176.000 -0.210 0.000 0.975 637 Q CA 2.582 58.213 55.803 -0.286 0.000 0.866 637 Q CB -0.948 27.416 28.738 -0.625 0.000 0.915 637 Q HN -0.117 7.994 8.270 -0.264 0.000 0.440 638 A N -1.022 121.695 122.820 -0.173 0.000 2.070 638 A HA -0.175 4.064 4.320 -0.134 0.000 0.220 638 A C 1.523 179.053 177.584 -0.091 0.000 1.159 638 A CA 2.161 54.128 52.037 -0.117 0.000 0.656 638 A CB -1.044 17.915 19.000 -0.069 0.000 0.800 638 A HN -0.352 7.580 8.150 -0.169 0.117 0.453 639 A N -2.974 119.797 122.820 -0.081 0.000 2.072 639 A HA 0.007 4.293 4.320 -0.056 0.000 0.216 639 A C 0.321 177.870 177.584 -0.058 0.000 1.156 639 A CA 1.821 53.821 52.037 -0.061 0.000 0.701 639 A CB 0.232 19.202 19.000 -0.051 0.000 0.816 639 A HN -0.387 7.547 8.150 -0.091 0.162 0.458 640 L N -4.293 116.893 121.223 -0.061 0.000 2.928 640 L HA 0.228 4.547 4.340 -0.035 0.000 0.246 640 L C 0.465 177.333 176.870 -0.004 0.000 1.239 640 L CA -1.356 53.463 54.840 -0.035 0.000 1.035 640 L CB -1.167 40.871 42.059 -0.036 0.000 1.360 640 L HN -0.696 7.331 8.230 -0.079 0.156 0.529 641 Q N 0.282 120.056 119.800 -0.044 0.000 2.050 641 Q HA -0.379 3.960 4.340 -0.001 0.000 0.202 641 Q C 2.190 178.179 176.000 -0.018 0.000 0.980 641 Q CA 3.331 59.100 55.803 -0.057 0.000 0.840 641 Q CB -0.360 28.270 28.738 -0.180 0.000 0.898 641 Q HN -0.474 7.671 8.270 -0.071 0.083 0.424 642 S N -2.279 113.391 115.700 -0.050 0.000 2.419 642 S HA -0.279 4.155 4.470 -0.061 0.000 0.235 642 S C 0.540 175.146 174.600 0.010 0.000 1.019 642 S CA 2.114 60.292 58.200 -0.037 0.000 0.982 642 S CB -0.484 62.690 63.200 -0.044 0.000 0.789 642 S HN 0.365 8.636 8.310 -0.064 0.000 0.490 643 A N 0.210 123.046 122.820 0.027 0.000 2.016 643 A HA 0.016 4.336 4.320 -0.002 0.000 0.217 643 A C 0.193 177.808 177.584 0.051 0.000 1.162 643 A CA 0.041 52.089 52.037 0.018 0.000 0.662 643 A CB -0.110 18.884 19.000 -0.009 0.000 0.812 643 A HN -0.671 7.334 8.150 0.020 0.157 0.450 644 W N -0.890 120.364 121.300 -0.076 0.000 2.274 644 W HA -0.210 4.415 4.660 -0.059 0.000 0.345 644 W C -0.128 176.384 176.519 -0.012 0.000 1.265 644 W CA 1.213 58.529 57.345 -0.048 0.000 1.293 644 W CB 0.403 29.846 29.460 -0.028 0.000 1.175 644 W HN -0.497 7.677 8.180 0.247 0.154 0.577 645 Q N 4.434 124.156 119.800 -0.130 0.000 2.123 645 Q HA 0.037 4.409 4.340 0.053 0.000 0.193 645 Q C 0.724 176.868 176.000 0.240 0.000 0.981 645 Q CA 0.883 56.693 55.803 0.011 0.000 0.833 645 Q CB 0.784 29.447 28.738 -0.126 0.000 0.914 645 Q HN 0.124 7.954 8.270 -0.733 0.000 0.484 646 G N -1.237 107.726 108.800 0.272 0.000 2.232 646 G HA2 -0.311 4.019 3.960 0.616 0.000 0.226 646 G HA3 -0.311 3.891 3.960 0.402 0.000 0.226 646 G C -0.674 174.348 174.900 0.203 0.000 0.996 646 G CA -0.167 45.174 45.100 0.401 0.000 0.626 646 G HN 0.172 8.459 8.290 -0.003 0.000 0.509 647 D N -0.776 119.691 120.400 0.112 0.000 2.460 647 D HA 0.030 4.719 4.640 0.082 0.000 0.229 647 D C 0.561 176.886 176.300 0.040 0.000 1.170 647 D CA 0.610 54.652 54.000 0.070 0.000 0.827 647 D CB -0.199 40.630 40.800 0.049 0.000 0.973 647 D HN 0.188 8.526 8.370 0.087 0.084 0.496 648 T N -4.458 110.120 114.554 0.040 0.000 2.964 648 T HA 0.173 4.527 4.350 0.007 0.000 0.249 648 T C 0.713 175.442 174.700 0.049 0.000 1.000 648 T CA 0.121 62.228 62.100 0.011 0.000 0.992 648 T CB 2.163 70.995 68.868 -0.060 0.000 1.087 648 T HN -0.079 8.106 8.240 0.073 0.100 0.489 649 G N 2.230 111.093 108.800 0.105 0.000 2.556 649 G HA2 -0.092 3.929 3.960 0.103 0.000 0.114 649 G HA3 -0.092 3.942 3.960 0.124 0.000 0.114 649 G C -1.647 173.376 174.900 0.206 0.000 0.956 649 G CA -0.155 45.024 45.100 0.132 0.000 1.263 649 G HN -0.478 7.893 8.290 0.135 0.000 0.486 650 I N 4.082 124.837 120.570 0.308 0.000 2.519 650 I HA 0.086 4.408 4.170 0.253 0.000 0.287 650 I C -0.924 175.534 176.117 0.569 0.000 1.047 650 I CA -0.101 61.437 61.300 0.396 0.000 1.381 650 I CB 0.739 39.042 38.000 0.505 0.000 1.417 650 I HN 0.040 8.431 8.210 0.301 0.000 0.540 651 T N 5.999 120.708 114.554 0.258 0.000 2.897 651 T HA 0.217 4.802 4.350 0.392 0.000 0.278 651 T C 1.078 175.473 174.700 -0.509 0.000 0.981 651 T CA -1.564 60.552 62.100 0.027 0.000 0.973 651 T CB 1.623 70.398 68.868 -0.155 0.000 1.092 651 T HN -0.103 8.224 8.240 0.146 0.000 0.543 652 Y N 0.474 120.289 120.300 -0.809 0.000 2.224 652 Y HA -0.268 3.437 4.550 -1.407 0.000 0.289 652 Y C 1.608 177.302 175.900 -0.344 0.000 1.146 652 Y CA 3.276 60.852 58.100 -0.873 0.000 1.182 652 Y CB -1.190 36.886 38.460 -0.641 0.000 0.983 652 Y HN 0.334 8.330 8.280 -0.474 0.000 0.524 653 Q N 0.120 119.373 119.800 -0.912 0.000 2.083 653 Q HA -0.315 3.899 4.340 -0.210 0.000 0.198 653 Q C 2.094 177.966 176.000 -0.213 0.000 0.969 653 Q CA 2.689 58.208 55.803 -0.473 0.000 0.838 653 Q CB -1.586 26.794 28.738 -0.597 0.000 0.900 653 Q HN 0.302 7.546 8.270 -1.710 0.000 0.436 654 A N -0.036 122.659 122.820 -0.209 0.000 1.898 654 A HA -0.158 4.123 4.320 -0.066 0.000 0.216 654 A C 1.792 179.392 177.584 0.026 0.000 1.181 654 A CA 2.310 54.307 52.037 -0.066 0.000 0.620 654 A CB -1.178 17.803 19.000 -0.032 0.000 0.819 654 A HN 0.054 8.008 8.150 -0.327 0.000 0.442 655 W N -0.803 120.408 121.300 -0.148 0.000 2.358 655 W HA -0.442 4.255 4.660 0.061 0.000 0.303 655 W C 1.801 178.320 176.519 -0.001 0.000 1.208 655 W CA 4.254 61.563 57.345 -0.061 0.000 1.274 655 W CB 0.300 29.625 29.460 -0.225 0.000 1.138 655 W HN 0.432 8.532 8.180 0.052 0.112 0.515 656 Q N -2.309 117.699 119.800 0.347 0.000 2.002 656 Q HA -0.503 4.138 4.340 0.502 0.000 0.204 656 Q C 2.495 178.573 176.000 0.130 0.000 0.988 656 Q CA 3.650 59.628 55.803 0.293 0.000 0.843 656 Q CB -0.473 28.366 28.738 0.168 0.000 0.908 656 Q HN -0.522 7.877 8.270 0.215 0.000 0.420 657 A N -1.157 121.694 122.820 0.052 0.000 1.877 657 A HA -0.345 3.992 4.320 0.027 0.000 0.216 657 A C 2.315 179.883 177.584 -0.026 0.000 1.186 657 A CA 3.091 55.136 52.037 0.012 0.000 0.620 657 A CB -0.885 18.109 19.000 -0.010 0.000 0.822 657 A HN -0.443 7.730 8.150 0.038 0.000 0.443 658 Q N -1.413 118.352 119.800 -0.059 0.000 2.030 658 Q HA -0.399 3.885 4.340 -0.094 0.000 0.204 658 Q C 2.090 177.982 176.000 -0.180 0.000 0.986 658 Q CA 3.002 58.736 55.803 -0.116 0.000 0.843 658 Q CB -0.057 28.605 28.738 -0.126 0.000 0.904 658 Q HN 0.114 8.252 8.270 -0.041 0.107 0.420 659 W N 0.067 121.060 121.300 -0.511 0.000 2.315 659 W HA -0.479 3.816 4.660 -0.608 0.000 0.323 659 W C 1.521 177.871 176.519 -0.282 0.000 1.233 659 W CA 3.223 60.211 57.345 -0.595 0.000 1.267 659 W CB -0.019 28.832 29.460 -1.014 0.000 1.160 659 W HN 0.492 8.409 8.180 -0.246 0.115 0.474 660 N N -0.895 117.806 118.700 0.002 0.000 2.061 660 N HA -0.509 4.214 4.740 -0.029 0.000 0.193 660 N C 2.312 177.746 175.510 -0.127 0.000 1.030 660 N CA 3.543 56.574 53.050 -0.031 0.000 0.856 660 N CB -0.330 38.189 38.487 0.054 0.000 1.023 660 N HN -0.475 7.983 8.380 0.130 0.000 0.424 661 Q N -1.463 118.270 119.800 -0.113 0.000 2.226 661 Q HA -0.297 3.992 4.340 -0.086 0.000 0.204 661 Q C 2.371 178.274 176.000 -0.161 0.000 0.975 661 Q CA 2.883 58.620 55.803 -0.111 0.000 0.866 661 Q CB -0.300 28.387 28.738 -0.085 0.000 0.915 661 Q HN 0.110 8.328 8.270 -0.087 0.000 0.440 662 A N 0.800 123.468 122.820 -0.254 0.000 1.855 662 A HA -0.173 4.017 4.320 -0.216 0.000 0.213 662 A C 2.244 179.627 177.584 -0.336 0.000 1.195 662 A CA 3.018 54.871 52.037 -0.306 0.000 0.610 662 A CB -0.570 18.180 19.000 -0.417 0.000 0.837 662 A HN 0.179 8.002 8.150 -0.285 0.156 0.444 663 M N -1.633 117.682 119.600 -0.475 0.000 2.149 663 M HA -0.423 3.827 4.480 -0.383 0.000 0.261 663 M C 2.249 178.431 176.300 -0.197 0.000 1.064 663 M CA 1.913 56.983 55.300 -0.383 0.000 1.102 663 M CB -1.430 30.913 32.600 -0.428 0.000 1.369 663 M HN 0.317 8.233 8.290 -0.623 0.000 0.408 664 E N 0.198 120.303 120.200 -0.159 0.000 2.023 664 E HA -0.504 3.803 4.350 -0.072 0.000 0.196 664 E C 1.842 178.398 176.600 -0.073 0.000 1.003 664 E CA 3.695 60.040 56.400 -0.091 0.000 0.809 664 E CB -0.123 29.532 29.700 -0.074 0.000 0.755 664 E HN -0.007 8.230 8.360 -0.187 0.010 0.449 665 D N -0.689 119.661 120.400 -0.084 0.000 2.224 665 D HA -0.170 4.449 4.640 -0.036 0.000 0.205 665 D C 2.449 178.720 176.300 -0.049 0.000 0.965 665 D CA 2.351 56.317 54.000 -0.057 0.000 0.852 665 D CB 0.056 40.818 40.800 -0.062 0.000 0.947 665 D HN -0.804 7.502 8.370 -0.107 0.000 0.494 666 L N -0.146 121.025 121.223 -0.085 0.000 2.083 666 L HA -0.189 4.119 4.340 -0.054 0.000 0.209 666 L C 1.385 178.246 176.870 -0.015 0.000 1.083 666 L CA 3.076 57.873 54.840 -0.072 0.000 0.752 666 L CB -0.204 41.771 42.059 -0.141 0.000 0.899 666 L HN -0.110 7.929 8.230 -0.126 0.116 0.433 667 V N -1.535 118.370 119.914 -0.015 0.000 2.283 667 V HA -0.406 3.742 4.120 0.047 0.000 0.243 667 V C 2.458 178.622 176.094 0.116 0.000 1.039 667 V CA 3.432 65.756 62.300 0.040 0.000 1.016 667 V CB -0.510 31.319 31.823 0.010 0.000 0.650 667 V HN -0.181 7.967 8.190 -0.050 0.012 0.449 668 R N -0.970 119.572 120.500 0.070 0.000 2.139 668 R HA -0.459 3.959 4.340 0.130 0.000 0.243 668 R C 2.300 178.676 176.300 0.127 0.000 1.145 668 R CA 3.440 59.597 56.100 0.096 0.000 0.976 668 R CB -0.685 29.637 30.300 0.037 0.000 0.866 668 R HN -0.528 7.756 8.270 0.023 0.000 0.449 669 A N -1.950 120.926 122.820 0.092 0.000 2.024 669 A HA -0.279 4.071 4.320 0.051 0.000 0.220 669 A C 1.323 178.974 177.584 0.112 0.000 1.164 669 A CA 2.671 54.754 52.037 0.077 0.000 0.643 669 A CB -0.585 18.444 19.000 0.049 0.000 0.806 669 A HN -0.422 7.744 8.150 0.065 0.023 0.451 670 Y N -2.047 118.282 120.300 0.047 0.000 2.347 670 Y HA -0.262 4.296 4.550 0.014 0.000 0.294 670 Y C 1.314 177.257 175.900 0.072 0.000 1.117 670 Y CA 2.665 60.793 58.100 0.046 0.000 1.184 670 Y CB 1.102 39.593 38.460 0.051 0.000 1.047 670 Y HN -0.216 8.071 8.280 0.277 0.159 0.546 671 H N 0.258 119.430 119.070 0.170 0.000 2.524 671 H HA -0.254 4.369 4.556 0.111 0.000 0.282 671 H C 1.197 176.532 175.328 0.011 0.000 1.016 671 H CA 2.939 59.050 56.048 0.105 0.000 1.270 671 H CB 0.690 30.538 29.762 0.143 0.000 1.394 671 H HN -0.713 7.725 8.280 0.412 0.089 0.568 672 A N -0.666 122.200 122.820 0.078 0.000 1.892 672 A HA -0.319 4.041 4.320 0.067 0.000 0.218 672 A C 2.276 179.834 177.584 -0.044 0.000 1.188 672 A CA 3.162 55.215 52.037 0.027 0.000 0.631 672 A CB -0.679 18.330 19.000 0.015 0.000 0.822 672 A HN 0.021 8.190 8.150 0.104 0.044 0.447 673 M N -3.644 115.881 119.600 -0.126 0.000 2.229 673 M HA -0.248 4.175 4.480 -0.096 0.000 0.264 673 M C 1.300 177.507 176.300 -0.154 0.000 1.063 673 M CA 2.853 58.063 55.300 -0.151 0.000 1.114 673 M CB -0.377 32.089 32.600 -0.223 0.000 1.387 673 M HN -0.495 7.700 8.290 -0.160 0.000 0.420 674 S N -1.935 113.629 115.700 -0.226 0.000 2.603 674 S HA -0.087 4.300 4.470 -0.138 0.000 0.220 674 S C 1.707 176.249 174.600 -0.097 0.000 0.967 674 S CA 0.661 58.735 58.200 -0.211 0.000 0.920 674 S CB -0.969 61.996 63.200 -0.392 0.000 0.773 674 S HN -0.176 7.846 8.310 -0.280 0.120 0.529 675 S N 2.558 118.233 115.700 -0.043 0.000 2.440 675 S HA -0.289 4.242 4.470 0.102 0.000 0.238 675 S C 1.323 175.952 174.600 0.048 0.000 1.010 675 S CA 2.764 60.991 58.200 0.045 0.000 0.972 675 S CB -0.465 62.763 63.200 0.046 0.000 0.774 675 S HN -0.394 7.665 8.310 -0.062 0.214 0.501 676 T N 2.442 117.018 114.554 0.036 0.000 3.051 676 T HA -0.316 4.050 4.350 0.027 0.000 0.269 676 T C 0.662 175.423 174.700 0.102 0.000 1.127 676 T CA 3.176 65.304 62.100 0.047 0.000 1.107 676 T CB -0.265 68.623 68.868 0.034 0.000 0.898 676 T HN -0.611 7.594 8.240 0.010 0.041 0.517 677 H N 2.343 121.424 119.070 0.018 0.000 2.319 677 H HA -0.339 4.393 4.556 0.094 -0.120 0.297 677 H C 2.200 177.534 175.328 0.011 0.000 1.097 677 H CA 2.995 59.073 56.048 0.050 0.000 1.285 677 H CB 0.242 30.041 29.762 0.061 0.000 1.368 677 H HN 0.175 8.364 8.280 0.181 0.199 0.495 678 E N -2.369 117.749 120.200 -0.138 0.000 2.371 678 E HA -0.122 4.022 4.350 -0.344 0.000 0.194 678 E C 0.876 177.420 176.600 -0.094 0.000 1.012 678 E CA 1.241 57.514 56.400 -0.211 0.000 0.860 678 E CB -0.157 29.443 29.700 -0.166 0.000 0.811 678 E HN -0.594 7.752 8.360 -0.024 0.000 0.502 679 A N -2.067 120.731 122.820 -0.037 0.000 2.131 679 A HA -0.363 3.931 4.320 -0.043 0.000 0.220 679 A C 0.405 177.969 177.584 -0.034 0.000 1.158 679 A CA 2.512 54.531 52.037 -0.030 0.000 0.665 679 A CB -0.489 18.504 19.000 -0.011 0.000 0.795 679 A HN -0.116 7.850 8.150 -0.008 0.179 0.460 680 N N -1.914 116.775 118.700 -0.018 0.000 2.006 680 N HA -0.269 4.469 4.740 -0.003 0.000 0.196 680 N C 2.091 177.575 175.510 -0.044 0.000 1.057 680 N CA 3.047 56.090 53.050 -0.013 0.000 0.853 680 N CB -0.490 38.008 38.487 0.019 0.000 1.051 680 N HN -0.567 7.753 8.380 -0.010 0.053 0.423 681 T N 2.552 117.072 114.554 -0.057 0.000 2.897 681 T HA -0.354 3.959 4.350 -0.060 0.000 0.271 681 T C 2.014 176.675 174.700 -0.066 0.000 1.084 681 T CA 3.934 65.995 62.100 -0.064 0.000 1.123 681 T CB -0.601 68.224 68.868 -0.071 0.000 0.865 681 T HN -0.199 8.001 8.240 -0.066 0.000 0.496 682 M N 1.794 121.354 119.600 -0.067 0.000 2.195 682 M HA -0.478 3.963 4.480 -0.066 0.000 0.260 682 M C 0.870 177.125 176.300 -0.075 0.000 1.066 682 M CA 3.583 58.842 55.300 -0.069 0.000 1.089 682 M CB -0.361 32.199 32.600 -0.067 0.000 1.377 682 M HN -0.728 7.377 8.290 -0.065 0.146 0.411 683 A N -1.905 120.867 122.820 -0.079 0.000 1.986 683 A HA -0.215 4.044 4.320 -0.100 0.000 0.220 683 A C 0.677 178.215 177.584 -0.076 0.000 1.171 683 A CA 1.706 53.691 52.037 -0.087 0.000 0.640 683 A CB -0.030 18.918 19.000 -0.087 0.000 0.811 683 A HN -0.566 7.408 8.150 -0.074 0.131 0.451 684 M N -1.886 117.672 119.600 -0.069 0.000 2.243 684 M HA -0.058 4.386 4.480 -0.060 0.000 0.341 684 M C 0.327 176.592 176.300 -0.059 0.000 1.130 684 M CA -0.049 55.214 55.300 -0.061 0.000 1.162 684 M CB 1.133 33.699 32.600 -0.057 0.000 1.497 684 M HN -0.248 7.853 8.290 -0.069 0.148 0.456 685 M N 4.837 124.405 119.600 -0.053 0.000 2.486 685 M HA 0.171 4.808 4.480 -0.058 -0.191 0.264 685 M C 0.405 176.676 176.300 -0.048 0.000 1.125 685 M CA 2.039 57.308 55.300 -0.053 0.000 1.144 685 M CB 0.201 32.772 32.600 -0.049 0.000 1.353 685 M HN 0.253 8.513 8.290 -0.050 0.000 0.466 686 A N 0.073 122.867 122.820 -0.044 0.000 1.892 686 A HA -0.270 4.028 4.320 -0.037 0.000 0.218 686 A C 1.144 178.703 177.584 -0.041 0.000 1.188 686 A CA 2.551 54.564 52.037 -0.039 0.000 0.631 686 A CB -0.554 18.425 19.000 -0.035 0.000 0.822 686 A HN -0.106 8.018 8.150 -0.043 0.000 0.447 687 R N -2.540 117.933 120.500 -0.045 0.000 2.054 687 R HA -0.080 4.235 4.340 -0.042 0.000 0.223 687 R C -0.277 175.993 176.300 -0.049 0.000 1.176 687 R CA 0.107 56.179 56.100 -0.046 0.000 0.934 687 R CB 0.425 30.695 30.300 -0.049 0.000 0.828 687 R HN -0.228 8.011 8.270 -0.047 0.003 0.441 688 D N -4.059 116.308 120.400 -0.055 0.000 3.908 688 D HA -0.166 4.435 4.640 -0.065 0.000 0.237 688 D C -0.186 176.079 176.300 -0.058 0.000 1.091 688 D CA 1.380 55.343 54.000 -0.061 0.000 1.147 688 D CB -0.421 40.340 40.800 -0.065 0.000 0.857 688 D HN 0.152 8.488 8.370 -0.056 0.000 0.410 689 T N -2.329 112.192 114.554 -0.056 0.000 3.085 689 T HA 0.008 4.330 4.350 -0.047 0.000 0.241 689 T C 0.869 175.540 174.700 -0.047 0.000 0.988 689 T CA 0.644 62.715 62.100 -0.048 0.000 1.117 689 T CB 0.822 69.664 68.868 -0.043 0.000 0.978 689 T HN 0.094 8.300 8.240 -0.057 0.000 0.454 690 A N 1.000 123.791 122.820 -0.048 0.000 2.095 690 A HA 0.094 4.393 4.320 -0.034 0.000 0.212 690 A C 1.321 178.871 177.584 -0.057 0.000 1.162 690 A CA 1.118 53.129 52.037 -0.043 0.000 0.753 690 A CB -0.302 18.676 19.000 -0.035 0.000 0.840 690 A HN 0.189 8.308 8.150 -0.051 0.000 0.468 691 E N 0.024 120.181 120.200 -0.071 0.000 2.008 691 E HA -0.275 4.025 4.350 -0.083 0.000 0.191 691 E C 1.457 177.984 176.600 -0.122 0.000 0.986 691 E CA 2.252 58.598 56.400 -0.089 0.000 0.807 691 E CB -0.450 29.197 29.700 -0.088 0.000 0.766 691 E HN 0.203 8.523 8.360 -0.068 0.000 0.450 692 A N -0.645 122.103 122.820 -0.119 0.000 2.070 692 A HA -0.197 4.009 4.320 -0.189 0.000 0.220 692 A C 0.909 178.391 177.584 -0.170 0.000 1.159 692 A CA 2.208 54.154 52.037 -0.152 0.000 0.656 692 A CB -0.610 18.322 19.000 -0.114 0.000 0.800 692 A HN 0.120 8.212 8.150 -0.098 0.000 0.453 693 A N -2.719 120.032 122.820 -0.115 0.000 2.021 693 A HA -0.085 4.186 4.320 -0.081 0.000 0.216 693 A C 0.513 178.055 177.584 -0.070 0.000 1.163 693 A CA 0.360 52.349 52.037 -0.079 0.000 0.676 693 A CB 0.322 19.301 19.000 -0.036 0.000 0.818 693 A HN -0.040 8.018 8.150 -0.093 0.037 0.453 694 K N -2.042 118.307 120.400 -0.084 0.000 2.286 694 K HA -0.182 4.158 4.320 0.034 0.000 0.256 694 K C -1.004 175.572 176.600 -0.041 0.000 0.999 694 K CA 0.726 56.996 56.287 -0.029 0.000 0.908 694 K CB 0.492 32.968 32.500 -0.039 0.000 0.981 694 K HN -0.617 7.458 8.250 -0.098 0.116 0.500 695 W N -1.037 120.255 121.300 -0.013 0.000 0.890 695 W HA 0.070 4.723 4.660 -0.012 0.000 0.201 695 W C -0.405 176.107 176.519 -0.011 0.000 0.741 695 W CA -0.582 56.757 57.345 -0.012 0.000 1.243 695 W CB 0.554 30.008 29.460 -0.010 0.000 0.808 695 W HN 0.158 8.458 8.180 0.200 0.000 0.383 696 G N 0.365 109.328 108.800 0.270 0.000 2.641 696 G HA2 0.270 4.333 3.960 0.171 0.000 0.239 696 G HA3 0.270 4.298 3.960 0.114 0.000 0.239 696 G C 0.079 175.070 174.900 0.151 0.000 1.402 696 G CA 0.036 45.240 45.100 0.175 0.000 1.046 696 G HN -0.232 8.165 8.290 0.178 0.000 0.565 697 G N 0.000 108.854 108.800 0.089 0.000 5.446 697 G HA2 0.000 nan 3.960 nan 0.000 0.244 697 G HA3 0.000 4.007 3.960 0.079 0.000 0.244 697 G CA 0.000 45.141 45.100 0.069 0.000 0.502 697 G HN 0.000 8.333 8.290 0.071 0.000 0.925