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 2kms_1_A DATA FIRST_RESID 690 DATA SEQUENCE TcGDIPELEH GWAQLSSPPY YYGDSVEFNc SESFTMIGHR SITcIHGVWT DATA SEQUENCE QLPQcVAIDK LKKcKSSNLI ILEEHLKNKK EFDHNSNIRY RcRGKEGWIH DATA SEQUENCE TVcINGRWDP EVNcS 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 690 T HA 0.000 4.190 4.350 -0.267 0.000 0.228 690 T C 0.000 174.556 174.700 -0.241 0.000 1.109 690 T CA 0.000 61.988 62.100 -0.187 0.000 1.349 690 T CB 0.000 68.689 68.868 -0.298 0.000 0.612 691 c N 2.785 121.123 118.600 -0.438 0.000 2.610 691 c HA -0.074 4.245 4.570 -0.418 0.000 0.285 691 c C 0.542 174.548 174.090 -0.141 0.000 1.267 691 c CA 1.922 57.982 56.329 -0.449 0.000 1.716 691 c CB 0.172 42.131 42.510 -0.918 0.000 2.117 691 c HN 0.512 8.447 8.230 -0.492 0.000 0.481 692 G N -2.291 106.529 108.800 0.033 0.000 2.293 692 G HA2 -0.149 3.945 3.960 0.223 0.000 0.282 692 G HA3 -0.149 3.866 3.960 0.092 0.000 0.282 692 G C -2.588 172.457 174.900 0.241 0.000 1.299 692 G CA -0.903 44.300 45.100 0.171 0.000 1.018 692 G HN -0.642 7.708 8.290 0.100 0.000 0.478 693 D N 0.007 120.503 120.400 0.160 0.000 2.662 693 D HA -0.216 4.461 4.640 0.061 0.000 0.237 693 D C 0.266 176.495 176.300 -0.119 0.000 1.154 693 D CA 0.729 54.747 54.000 0.031 0.000 0.861 693 D CB 0.614 41.444 40.800 0.050 0.000 1.146 693 D HN 0.086 8.546 8.370 0.150 0.000 0.518 694 I N 0.067 120.332 120.570 -0.509 0.000 2.872 694 I HA 0.062 3.605 4.170 -1.045 0.000 0.291 694 I C -1.318 174.573 176.117 -0.377 0.000 1.216 694 I CA -2.168 58.697 61.300 -0.725 0.000 1.424 694 I CB -1.106 36.387 38.000 -0.846 0.000 1.351 694 I HN 0.091 7.891 8.210 -0.683 0.000 0.592 695 P HA 0.087 4.395 4.420 -0.187 0.000 0.312 695 P C -1.742 175.451 177.300 -0.178 0.000 1.307 695 P CA -0.448 62.470 63.100 -0.302 0.000 0.738 695 P CB 1.013 32.463 31.700 -0.417 0.000 1.422 696 E N -4.133 115.947 120.200 -0.201 0.000 2.458 696 E HA 0.112 4.765 4.350 0.505 0.000 0.278 696 E C -2.062 174.461 176.600 -0.128 0.000 1.004 696 E CA -1.796 54.624 56.400 0.035 0.000 0.823 696 E CB 2.293 32.023 29.700 0.049 0.000 1.396 696 E HN 0.173 8.375 8.360 -0.264 0.000 0.463 697 L N 0.712 121.969 121.223 0.057 0.000 2.275 697 L HA 0.233 4.498 4.340 -0.126 0.000 0.288 697 L C 1.607 178.419 176.870 -0.097 0.000 1.046 697 L CA -1.032 53.796 54.840 -0.021 0.000 0.805 697 L CB 0.840 42.970 42.059 0.119 0.000 1.193 697 L HN 0.223 8.613 8.230 0.267 0.000 0.426 698 E N 6.464 126.572 120.200 -0.154 0.000 2.187 698 E HA -0.309 3.871 4.350 -0.283 0.000 0.199 698 E C -0.099 176.151 176.600 -0.583 0.000 1.004 698 E CA 2.448 58.673 56.400 -0.292 0.000 0.813 698 E CB -0.115 29.478 29.700 -0.178 0.000 0.736 698 E HN 0.800 9.084 8.360 -0.126 0.000 0.468 699 H N -3.839 115.063 119.070 -0.281 0.000 3.043 699 H HA 0.264 4.470 4.556 -0.583 0.000 0.244 699 H C -1.515 173.355 175.328 -0.763 0.000 1.199 699 H CA -0.479 55.185 56.048 -0.641 0.000 0.956 699 H CB 0.551 29.855 29.762 -0.763 0.000 2.305 699 H HN -0.290 7.860 8.280 -0.154 0.038 0.665 700 G N -0.894 107.749 108.800 -0.261 0.000 3.195 700 G HA2 0.531 4.308 3.960 -0.306 0.000 0.217 700 G HA3 0.531 4.612 3.960 0.009 -0.116 0.217 700 G C -2.112 172.843 174.900 0.091 0.000 1.166 700 G CA -0.342 44.681 45.100 -0.128 0.000 0.812 700 G HN -0.541 7.525 8.290 -0.175 0.119 0.617 701 W N -3.876 117.433 121.300 0.015 0.000 2.961 701 W HA 0.381 5.029 4.660 -0.021 0.000 0.368 701 W C -3.297 173.114 176.519 -0.180 0.000 1.213 701 W CA -3.258 54.063 57.345 -0.039 0.000 1.173 701 W CB 0.137 29.558 29.460 -0.066 0.000 1.487 701 W HN 0.295 8.799 8.180 0.540 0.000 0.585 702 A N -1.400 121.203 122.820 -0.362 0.000 2.294 702 A HA 0.352 3.782 4.320 -1.657 -0.104 0.330 702 A C -0.788 176.269 177.584 -0.877 0.000 1.133 702 A CA -1.282 50.123 52.037 -1.053 0.000 0.836 702 A CB 2.361 20.727 19.000 -1.056 0.000 1.190 702 A HN 0.036 8.076 8.150 -0.183 0.000 0.492 703 Q N -0.039 119.302 119.800 -0.765 0.000 2.123 703 Q HA 0.068 3.949 4.340 -0.765 0.000 0.193 703 Q C -0.320 175.431 176.000 -0.414 0.000 0.981 703 Q CA 0.956 56.409 55.803 -0.583 0.000 0.833 703 Q CB 1.308 29.816 28.738 -0.382 0.000 0.914 703 Q HN 0.644 8.419 8.270 -0.825 0.000 0.484 704 L N -0.625 120.413 121.223 -0.310 0.000 2.516 704 L HA 0.298 4.523 4.340 -0.191 0.000 0.267 704 L C -2.714 174.088 176.870 -0.114 0.000 0.957 704 L CA 0.333 55.061 54.840 -0.186 0.000 0.860 704 L CB 1.953 43.941 42.059 -0.119 0.000 1.265 704 L HN -0.244 7.798 8.230 -0.314 0.000 0.403 705 S N 3.526 119.199 115.700 -0.046 0.000 2.775 705 S HA 0.272 4.867 4.470 0.207 0.000 0.277 705 S C -0.978 173.749 174.600 0.211 0.000 1.156 705 S CA -0.820 57.473 58.200 0.156 0.000 1.081 705 S CB 1.077 64.324 63.200 0.078 0.000 1.054 705 S HN 0.027 8.298 8.310 -0.065 0.000 0.482 706 S N 7.177 122.922 115.700 0.074 0.000 2.473 706 S HA 0.354 4.751 4.470 -0.121 0.000 0.307 706 S C -2.116 172.071 174.600 -0.688 0.000 1.094 706 S CA -2.347 55.748 58.200 -0.174 0.000 1.070 706 S CB 1.770 64.914 63.200 -0.093 0.000 1.019 706 S HN 0.155 8.540 8.310 0.126 0.000 0.480 707 P HA 0.247 3.541 4.420 -1.992 -0.069 0.272 707 P C -1.809 175.228 177.300 -0.440 0.000 1.254 707 P CA -0.913 61.539 63.100 -1.081 0.000 0.795 707 P CB -0.478 30.925 31.700 -0.495 0.000 1.022 708 P HA 0.069 4.337 4.420 -0.253 0.000 0.241 708 P C -2.025 175.123 177.300 -0.252 0.000 1.191 708 P CA 0.089 62.992 63.100 -0.329 0.000 0.771 708 P CB 0.509 31.963 31.700 -0.409 0.000 0.929 709 Y N -7.131 113.154 120.300 -0.025 0.000 2.959 709 Y HA -0.449 4.240 4.550 0.231 0.000 0.103 709 Y C -1.575 174.224 175.900 -0.169 0.000 2.060 709 Y CA 0.003 58.149 58.100 0.077 0.000 1.016 709 Y CB -3.148 35.486 38.460 0.291 0.000 1.656 709 Y HN -0.358 7.709 8.280 -0.243 0.067 0.329 710 Y N -0.518 119.816 120.300 0.058 0.000 2.340 710 Y HA -0.063 4.495 4.550 0.013 0.000 0.327 710 Y C 0.421 176.260 175.900 -0.102 0.000 1.321 710 Y CA 0.599 58.703 58.100 0.007 0.000 1.433 710 Y CB 1.722 40.223 38.460 0.068 0.000 1.373 710 Y HN 0.084 8.893 8.280 0.343 -0.324 0.538 711 Y N -0.368 120.007 120.300 0.125 0.000 2.526 711 Y HA -0.494 4.123 4.550 -0.110 -0.133 0.330 711 Y C 1.542 177.456 175.900 0.024 0.000 1.156 711 Y CA 1.799 59.895 58.100 -0.005 0.000 1.419 711 Y CB -0.452 37.998 38.460 -0.016 0.000 1.250 711 Y HN 0.151 8.816 8.280 0.642 0.000 0.540 712 G N 5.201 114.066 108.800 0.109 0.000 2.234 712 G HA2 -0.464 3.555 3.960 0.099 0.000 0.235 712 G HA3 -0.464 3.565 3.960 0.116 0.000 0.235 712 G C -0.548 174.426 174.900 0.123 0.000 0.997 712 G CA -0.510 44.655 45.100 0.109 0.000 0.623 712 G HN 0.848 9.149 8.290 0.018 0.000 0.514 713 D N 2.024 122.501 120.400 0.129 0.000 2.399 713 D HA 0.087 4.869 4.640 0.236 0.000 0.241 713 D C -1.333 175.199 176.300 0.386 0.000 1.133 713 D CA 1.718 55.872 54.000 0.256 0.000 0.890 713 D CB 1.131 42.153 40.800 0.370 0.000 1.201 713 D HN -0.234 7.988 8.370 0.069 0.189 0.432 714 S N 0.740 116.679 115.700 0.399 0.000 2.548 714 S HA 0.833 5.821 4.470 0.548 -0.189 0.286 714 S C -0.892 173.891 174.600 0.304 0.000 1.098 714 S CA -1.182 57.256 58.200 0.397 0.000 0.930 714 S CB 3.111 66.466 63.200 0.257 0.000 1.070 714 S HN 0.006 8.509 8.310 0.322 0.000 0.480 715 V N 2.682 122.728 119.914 0.220 0.000 2.638 715 V HA 0.167 4.321 4.120 0.057 0.000 0.306 715 V C -1.409 174.769 176.094 0.141 0.000 1.052 715 V CA -1.090 61.261 62.300 0.084 0.000 0.885 715 V CB 3.870 35.649 31.823 -0.073 0.000 0.999 715 V HN 0.256 8.601 8.190 0.258 0.000 0.424 716 E N 5.946 126.159 120.200 0.022 0.000 2.313 716 E HA 0.236 4.833 4.350 0.179 -0.140 0.276 716 E C -1.196 175.352 176.600 -0.086 0.000 1.031 716 E CA 0.118 56.547 56.400 0.048 0.000 0.857 716 E CB 1.405 31.106 29.700 0.000 0.000 1.040 716 E HN 0.658 8.991 8.360 -0.045 0.000 0.408 717 F N 3.289 123.245 119.950 0.010 0.000 2.562 717 F HA 0.500 5.199 4.527 0.032 -0.152 0.319 717 F C -1.708 174.180 175.800 0.146 0.000 1.154 717 F CA -0.667 57.363 58.000 0.049 0.000 0.931 717 F CB 3.022 42.026 39.000 0.007 0.000 1.198 717 F HN 0.876 9.212 8.300 0.298 0.142 0.444 718 N N 0.962 119.918 118.700 0.426 0.000 3.294 718 N HA 0.360 5.276 4.740 0.293 0.000 0.355 718 N C -2.405 173.329 175.510 0.374 0.000 1.497 718 N CA -1.399 51.894 53.050 0.406 0.000 0.707 718 N CB 4.087 42.836 38.487 0.438 0.000 1.732 718 N HN -0.309 8.369 8.380 0.496 0.000 0.640 719 c N -1.377 117.320 118.600 0.162 0.000 2.379 719 c HA 0.489 4.970 4.570 -0.148 0.000 0.323 719 c C 0.232 174.069 174.090 -0.421 0.000 1.262 719 c CA -0.418 55.858 56.329 -0.088 0.000 1.581 719 c CB 0.864 43.415 42.510 0.068 0.000 2.221 719 c HN 0.469 8.824 8.230 0.208 0.000 0.497 720 S N 3.195 118.387 115.700 -0.846 0.000 2.341 720 S HA -0.194 3.033 4.470 -2.072 0.000 0.204 720 S C -1.059 173.246 174.600 -0.491 0.000 1.038 720 S CA 2.425 59.853 58.200 -1.287 0.000 1.013 720 S CB 0.394 62.821 63.200 -1.288 0.000 0.994 720 S HN 0.388 8.324 8.310 -0.622 0.000 0.430 721 E N -0.416 119.665 120.200 -0.199 0.000 2.256 721 E HA 0.182 4.473 4.350 -0.098 0.000 0.268 721 E C -0.869 175.727 176.600 -0.008 0.000 0.877 721 E CA -0.234 56.118 56.400 -0.081 0.000 0.757 721 E CB 1.637 31.282 29.700 -0.092 0.000 1.183 721 E HN 0.123 8.415 8.360 -0.113 0.000 0.418 722 S N -0.074 115.554 115.700 -0.121 0.000 3.593 722 S HA -0.257 4.075 4.470 -0.230 0.000 0.301 722 S C -2.098 172.143 174.600 -0.597 0.000 1.209 722 S CA 1.277 59.282 58.200 -0.325 0.000 0.878 722 S CB -0.395 62.560 63.200 -0.408 0.000 1.000 722 S HN 0.503 8.760 8.310 -0.088 0.000 0.578 723 F N -4.484 115.424 119.950 -0.071 0.000 2.601 723 F HA 0.553 5.206 4.527 -0.058 -0.161 0.309 723 F C 0.169 175.956 175.800 -0.021 0.000 1.089 723 F CA -1.290 56.675 58.000 -0.058 0.000 0.940 723 F CB 4.618 43.579 39.000 -0.065 0.000 1.273 723 F HN -0.847 7.457 8.300 0.045 0.023 0.450 724 T N 1.712 116.380 114.554 0.191 0.000 4.593 724 T HA -0.042 4.433 4.350 0.209 0.000 0.208 724 T C -1.078 173.710 174.700 0.148 0.000 0.748 724 T CA 0.495 62.687 62.100 0.153 0.000 2.311 724 T CB 1.458 70.327 68.868 0.002 0.000 1.788 724 T HN 0.825 9.072 8.240 0.213 0.121 0.291 725 M N -0.191 119.459 119.600 0.084 0.000 2.649 725 M HA -0.038 4.497 4.480 0.092 0.000 0.135 725 M C -2.503 173.815 176.300 0.028 0.000 0.866 725 M CA 0.098 55.450 55.300 0.088 0.000 0.667 725 M CB 1.018 33.696 32.600 0.131 0.000 2.775 725 M HN -0.062 8.228 8.290 -0.001 0.000 0.333 726 I N 3.380 123.958 120.570 0.014 0.000 2.474 726 I HA 0.398 4.552 4.170 -0.026 0.000 0.294 726 I C -0.472 175.667 176.117 0.037 0.000 1.005 726 I CA -2.203 59.090 61.300 -0.011 0.000 1.113 726 I CB 1.718 39.685 38.000 -0.054 0.000 1.289 726 I HN 0.471 8.595 8.210 0.032 0.105 0.436 727 G N 7.637 116.467 108.800 0.049 0.000 4.686 727 G HA2 -0.355 3.653 3.960 0.080 0.000 0.235 727 G HA3 -0.355 3.660 3.960 0.091 0.000 0.235 727 G C -1.036 173.965 174.900 0.168 0.000 1.589 727 G CA 0.114 45.271 45.100 0.094 0.000 1.172 727 G HN 0.521 8.830 8.290 0.032 0.000 0.660 728 H N 0.444 119.540 119.070 0.043 0.000 3.015 728 H HA 0.240 4.833 4.556 0.061 0.000 0.282 728 H C -2.151 173.225 175.328 0.081 0.000 1.508 728 H CA -0.125 55.958 56.048 0.059 0.000 1.209 728 H CB 2.905 32.700 29.762 0.053 0.000 1.869 728 H HN -0.501 7.840 8.280 0.183 0.049 0.591 729 R N -1.286 119.312 120.500 0.164 0.000 2.563 729 R HA 0.216 4.789 4.340 0.215 -0.104 0.443 729 R C -1.815 174.633 176.300 0.246 0.000 0.956 729 R CA -0.353 55.858 56.100 0.186 0.000 1.141 729 R CB 0.914 31.287 30.300 0.121 0.000 1.553 729 R HN 0.243 8.529 8.270 0.027 0.000 0.577 730 S N -1.673 114.240 115.700 0.354 0.000 2.588 730 S HA 0.917 5.774 4.470 0.327 -0.191 0.269 730 S C -1.615 173.152 174.600 0.279 0.000 1.157 730 S CA -1.295 57.106 58.200 0.335 0.000 0.824 730 S CB 3.463 66.835 63.200 0.287 0.000 1.126 730 S HN -0.754 7.847 8.310 0.484 0.000 0.464 731 I N -6.283 114.417 120.570 0.217 0.000 2.957 731 I HA 0.948 5.155 4.170 0.061 0.000 0.310 731 I C -1.552 174.759 176.117 0.325 0.000 1.063 731 I CA -2.646 58.748 61.300 0.157 0.000 1.033 731 I CB 4.063 42.070 38.000 0.012 0.000 1.230 731 I HN 0.760 9.013 8.210 0.255 0.110 0.447 732 T N 1.453 116.218 114.554 0.351 0.000 2.916 732 T HA 0.492 5.284 4.350 0.393 -0.207 0.298 732 T C -1.097 173.698 174.700 0.157 0.000 1.031 732 T CA -1.071 61.214 62.100 0.308 0.000 0.993 732 T CB 2.374 71.331 68.868 0.148 0.000 1.045 732 T HN 0.271 8.735 8.240 0.257 -0.070 0.454 733 c N 8.645 127.120 118.600 -0.208 0.000 2.416 733 c HA 0.441 4.670 4.570 -0.875 -0.185 0.355 733 c C -1.506 172.353 174.090 -0.386 0.000 1.211 733 c CA -1.579 54.285 56.329 -0.774 0.000 1.699 733 c CB -1.801 39.861 42.510 -1.412 0.000 2.310 733 c HN 0.778 8.969 8.230 -0.065 0.000 0.539 734 I N 4.699 125.129 120.570 -0.235 0.000 2.722 734 I HA 0.451 4.721 4.170 0.166 0.000 0.295 734 I C -1.216 175.000 176.117 0.165 0.000 1.161 734 I CA -2.213 59.116 61.300 0.048 0.000 1.032 734 I CB 1.735 39.817 38.000 0.136 0.000 1.244 734 I HN 1.069 9.115 8.210 -0.272 0.000 0.421 735 H N 3.116 122.303 119.070 0.195 0.000 3.612 735 H HA -0.362 4.298 4.556 0.173 0.000 0.212 735 H C 0.026 175.435 175.328 0.135 0.000 1.041 735 H CA 1.891 58.030 56.048 0.151 0.000 1.205 735 H CB -1.299 28.490 29.762 0.045 0.000 1.159 735 H HN 0.910 9.322 8.280 0.219 0.000 0.323 736 G N -3.557 105.315 108.800 0.121 0.000 2.144 736 G HA2 -0.431 3.295 3.960 -0.391 0.000 0.218 736 G HA3 -0.431 3.577 3.960 0.079 0.000 0.218 736 G C -1.437 173.331 174.900 -0.219 0.000 0.988 736 G CA -0.070 44.969 45.100 -0.102 0.000 0.659 736 G HN 0.384 8.588 8.290 0.019 0.097 0.522 737 V N -1.765 118.006 119.914 -0.239 0.000 3.049 737 V HA 0.307 4.312 4.120 -0.191 0.000 0.309 737 V C -1.581 174.350 176.094 -0.271 0.000 1.148 737 V CA -2.516 59.669 62.300 -0.192 0.000 0.990 737 V CB 3.583 35.379 31.823 -0.045 0.000 1.039 737 V HN -0.508 7.406 8.190 -0.210 0.150 0.430 738 W N 0.906 122.138 121.300 -0.114 0.000 1.966 738 W HA 0.206 4.930 4.660 -0.098 -0.122 0.367 738 W C 0.502 176.959 176.519 -0.103 0.000 1.451 738 W CA 0.250 57.526 57.345 -0.114 0.000 1.538 738 W CB 1.067 30.437 29.460 -0.150 0.000 1.251 738 W HN 0.361 8.599 8.180 0.097 0.000 0.671 739 T N -3.427 111.242 114.554 0.192 0.000 2.900 739 T HA -0.032 4.329 4.350 0.018 0.000 0.326 739 T C 0.620 175.306 174.700 -0.024 0.000 1.145 739 T CA -0.948 61.175 62.100 0.040 0.000 0.963 739 T CB 1.354 70.217 68.868 -0.009 0.000 1.512 739 T HN -0.027 8.466 8.240 0.311 -0.067 0.552 740 Q N -0.100 119.659 119.800 -0.070 0.000 2.369 740 Q HA -0.141 4.158 4.340 -0.068 0.000 0.206 740 Q C -0.374 175.562 176.000 -0.107 0.000 0.963 740 Q CA 0.368 56.123 55.803 -0.080 0.000 0.894 740 Q CB -0.597 28.098 28.738 -0.071 0.000 0.965 740 Q HN 0.213 8.432 8.270 -0.086 0.000 0.475 741 L N -3.427 117.714 121.223 -0.137 0.000 0.586 741 L HA -0.257 3.967 4.340 -0.194 0.000 0.356 741 L C -2.262 174.566 176.870 -0.069 0.000 1.004 741 L CA -0.266 54.469 54.840 -0.175 0.000 1.223 741 L CB -0.726 41.158 42.059 -0.292 0.000 0.012 741 L HN -0.539 7.557 8.230 -0.128 0.057 0.092 742 P HA 0.105 4.635 4.420 0.074 -0.066 0.277 742 P C -1.840 175.473 177.300 0.022 0.000 1.276 742 P CA -0.656 62.477 63.100 0.055 0.000 0.788 742 P CB 1.134 32.906 31.700 0.120 0.000 1.114 743 Q N -1.110 118.711 119.800 0.034 0.000 2.401 743 Q HA 0.317 4.670 4.340 0.022 0.000 0.260 743 Q C -1.039 174.985 176.000 0.040 0.000 1.034 743 Q CA -1.390 54.429 55.803 0.026 0.000 0.737 743 Q CB 1.451 30.196 28.738 0.012 0.000 1.227 743 Q HN 0.430 8.616 8.270 0.046 0.112 0.488 744 c N 7.923 126.554 118.600 0.052 0.000 2.540 744 c HA 0.013 4.635 4.570 0.087 0.000 0.377 744 c C -0.594 173.553 174.090 0.094 0.000 1.274 744 c CA 0.539 56.907 56.329 0.064 0.000 1.718 744 c CB -2.246 40.248 42.510 -0.027 0.000 2.391 744 c HN 0.628 8.884 8.230 0.044 0.000 0.565 745 V N 5.864 125.849 119.914 0.119 0.000 2.612 745 V HA 0.174 4.300 4.120 0.010 0.000 0.301 745 V C 0.774 176.997 176.094 0.216 0.000 1.046 745 V CA -1.833 60.518 62.300 0.085 0.000 0.946 745 V CB 2.366 34.178 31.823 -0.018 0.000 1.003 745 V HN -0.218 8.030 8.190 0.095 0.000 0.459 746 A N 5.535 128.404 122.820 0.082 0.000 2.259 746 A HA -0.142 3.732 4.320 -0.964 -0.133 0.212 746 A C 0.520 177.935 177.584 -0.282 0.000 1.178 746 A CA 2.097 53.935 52.037 -0.333 0.000 0.734 746 A CB -0.230 18.577 19.000 -0.322 0.000 0.774 746 A HN 0.698 8.847 8.150 -0.003 0.000 0.481 747 I N -6.407 114.092 120.570 -0.118 0.000 4.063 747 I HA -0.521 3.625 4.170 -0.041 0.000 0.156 747 I C 0.701 176.770 176.117 -0.080 0.000 1.137 747 I CA 2.222 63.478 61.300 -0.072 0.000 1.255 747 I CB -0.929 37.039 38.000 -0.054 0.000 1.568 747 I HN -0.217 7.803 8.210 -0.062 0.153 0.223 748 D N 0.920 121.252 120.400 -0.113 0.000 2.234 748 D HA -0.161 4.429 4.640 -0.084 0.000 0.205 748 D C 0.127 176.384 176.300 -0.072 0.000 0.962 748 D CA 2.376 56.320 54.000 -0.095 0.000 0.855 748 D CB 0.066 40.797 40.800 -0.115 0.000 0.951 748 D HN 0.410 8.530 8.370 -0.150 0.160 0.500 749 K N -2.629 117.726 120.400 -0.074 0.000 2.440 749 K HA 0.079 4.366 4.320 -0.055 0.000 0.206 749 K C -0.748 175.814 176.600 -0.063 0.000 1.025 749 K CA -1.040 55.210 56.287 -0.063 0.000 1.135 749 K CB -0.340 32.121 32.500 -0.065 0.000 0.856 749 K HN -0.259 7.888 8.250 -0.085 0.052 0.502 750 L N -0.731 120.453 121.223 -0.064 0.000 2.543 750 L HA -0.060 4.228 4.340 -0.087 0.000 0.231 750 L C -0.251 176.582 176.870 -0.061 0.000 1.194 750 L CA -0.908 53.889 54.840 -0.071 0.000 0.823 750 L CB 1.398 43.421 42.059 -0.061 0.000 1.374 750 L HN -0.864 7.134 8.230 -0.061 0.195 0.507 751 K N -0.748 119.610 120.400 -0.071 0.000 2.385 751 K HA 0.122 4.409 4.320 -0.055 0.000 0.248 751 K C -1.278 175.278 176.600 -0.073 0.000 0.955 751 K CA -1.027 55.219 56.287 -0.070 0.000 0.816 751 K CB 2.540 34.991 32.500 -0.083 0.000 1.250 751 K HN 0.170 8.370 8.250 -0.083 0.000 0.434 752 K N 1.823 122.187 120.400 -0.059 0.000 2.267 752 K HA 0.342 4.860 4.320 -0.031 -0.216 0.282 752 K C -0.157 176.399 176.600 -0.073 0.000 1.078 752 K CA -1.213 55.049 56.287 -0.042 0.000 0.903 752 K CB -0.942 31.549 32.500 -0.015 0.000 1.111 752 K HN 0.104 8.323 8.250 -0.051 0.000 0.475 753 c N 4.273 122.782 118.600 -0.151 0.000 2.637 753 c HA -0.131 4.245 4.570 -0.323 0.000 0.418 753 c C -0.849 173.290 174.090 0.081 0.000 1.319 753 c CA 0.529 56.672 56.329 -0.310 0.000 1.949 753 c CB 0.279 42.147 42.510 -1.070 0.000 2.639 753 c HN 0.304 8.450 8.230 -0.139 0.000 0.594 754 K N 3.960 124.470 120.400 0.183 0.000 2.182 754 K HA 0.589 5.269 4.320 0.332 -0.161 0.262 754 K C 0.161 177.093 176.600 0.554 0.000 0.957 754 K CA -1.485 54.999 56.287 0.328 0.000 0.842 754 K CB 2.723 35.330 32.500 0.178 0.000 1.099 754 K HN 0.419 8.716 8.250 0.078 0.000 0.438 755 S N 6.528 122.551 115.700 0.539 0.000 2.498 755 S HA -0.069 4.649 4.470 0.413 0.000 0.281 755 S C -0.534 174.206 174.600 0.234 0.000 1.265 755 S CA 0.807 59.261 58.200 0.424 0.000 1.071 755 S CB 0.162 63.624 63.200 0.435 0.000 0.894 755 S HN 0.205 8.694 8.310 0.483 0.110 0.491 756 S N 4.344 120.135 115.700 0.152 0.000 2.576 756 S HA -0.043 4.496 4.470 0.114 0.000 0.276 756 S C 0.619 175.270 174.600 0.085 0.000 1.339 756 S CA 0.072 58.331 58.200 0.099 0.000 1.039 756 S CB 1.167 64.394 63.200 0.046 0.000 0.902 756 S HN 0.219 8.587 8.310 0.096 0.000 0.516 757 N N 6.023 124.767 118.700 0.074 0.000 2.398 757 N HA -0.035 4.748 4.740 0.071 0.000 0.188 757 N C -0.158 175.384 175.510 0.053 0.000 1.122 757 N CA 1.099 54.188 53.050 0.064 0.000 0.866 757 N CB 0.077 38.596 38.487 0.054 0.000 0.970 757 N HN 0.402 8.825 8.380 0.072 0.000 0.462 758 L N -2.245 119.009 121.223 0.052 0.000 2.354 758 L HA 0.020 4.383 4.340 0.038 0.000 0.212 758 L C -0.690 176.213 176.870 0.055 0.000 1.091 758 L CA 0.671 55.539 54.840 0.046 0.000 0.828 758 L CB 0.401 42.486 42.059 0.044 0.000 0.973 758 L HN -0.519 7.657 8.230 0.055 0.087 0.461 759 I N -7.075 113.539 120.570 0.073 0.000 2.664 759 I HA 0.426 4.752 4.170 0.104 -0.094 0.308 759 I C -0.289 175.894 176.117 0.109 0.000 0.984 759 I CA -2.304 59.065 61.300 0.114 0.000 1.213 759 I CB 1.653 39.766 38.000 0.189 0.000 1.379 759 I HN -1.072 7.147 8.210 0.064 0.029 0.501 760 I N 2.291 122.932 120.570 0.118 0.000 2.404 760 I HA 0.177 4.423 4.170 0.128 0.000 0.293 760 I C -1.042 175.262 176.117 0.311 0.000 0.992 760 I CA -1.392 59.991 61.300 0.138 0.000 1.149 760 I CB 1.823 39.840 38.000 0.027 0.000 1.315 760 I HN 0.593 8.753 8.210 0.108 0.115 0.446 761 L N 3.901 125.307 121.223 0.305 0.000 2.347 761 L HA 0.471 5.193 4.340 0.380 -0.153 0.268 761 L C -0.071 176.971 176.870 0.286 0.000 1.019 761 L CA -1.945 53.083 54.840 0.313 0.000 0.806 761 L CB 2.100 44.284 42.059 0.208 0.000 1.339 761 L HN 0.277 8.639 8.230 0.221 0.000 0.463 762 E N -1.110 119.072 120.200 -0.029 0.000 2.416 762 E HA -0.162 4.086 4.350 -0.170 0.000 0.254 762 E C 1.125 177.691 176.600 -0.057 0.000 1.241 762 E CA -0.097 56.198 56.400 -0.175 0.000 0.969 762 E CB 0.745 30.243 29.700 -0.336 0.000 0.999 762 E HN 0.176 8.484 8.360 -0.087 0.000 0.481 763 E N -0.467 119.631 120.200 -0.171 0.000 2.268 763 E HA -0.239 4.083 4.350 -0.046 0.000 0.195 763 E C 1.308 177.813 176.600 -0.158 0.000 0.995 763 E CA 2.851 59.154 56.400 -0.161 0.000 0.836 763 E CB -0.398 29.176 29.700 -0.210 0.000 0.763 763 E HN 0.591 8.804 8.360 -0.244 0.000 0.491 764 H N -3.520 115.548 119.070 -0.002 0.000 2.486 764 H HA 0.054 4.609 4.556 -0.002 0.000 0.287 764 H C 1.311 176.651 175.328 0.020 0.000 1.010 764 H CA 1.786 57.834 56.048 0.000 0.000 1.324 764 H CB 0.182 29.938 29.762 -0.011 0.000 1.446 764 H HN -0.014 7.998 8.280 -0.371 0.045 0.537 765 L N -1.063 120.261 121.223 0.168 0.000 2.529 765 L HA 0.042 4.487 4.340 0.176 0.000 0.223 765 L C 1.588 178.562 176.870 0.173 0.000 1.113 765 L CA 0.174 55.145 54.840 0.218 0.000 0.861 765 L CB -1.008 41.261 42.059 0.351 0.000 1.012 765 L HN -0.176 7.932 8.230 0.097 0.180 0.461 766 K N -0.671 119.799 120.400 0.116 0.000 2.504 766 K HA -0.171 4.228 4.320 0.131 0.000 0.195 766 K C 0.672 177.304 176.600 0.054 0.000 1.036 766 K CA 2.128 58.474 56.287 0.098 0.000 0.984 766 K CB -0.606 31.943 32.500 0.082 0.000 0.788 766 K HN 0.214 8.519 8.250 0.092 0.000 0.488 767 N N -2.951 115.767 118.700 0.030 0.000 2.336 767 N HA 0.054 4.796 4.740 0.004 0.000 0.189 767 N C -1.098 174.378 175.510 -0.058 0.000 1.113 767 N CA 0.526 53.575 53.050 -0.003 0.000 0.858 767 N CB 0.718 39.207 38.487 0.003 0.000 0.970 767 N HN -0.616 7.718 8.380 0.046 0.073 0.471 768 K N 1.173 121.507 120.400 -0.111 0.000 2.235 768 K HA 0.202 4.361 4.320 -0.267 0.000 0.266 768 K C -0.232 176.237 176.600 -0.217 0.000 0.980 768 K CA -1.124 54.978 56.287 -0.308 0.000 0.849 768 K CB 0.763 32.808 32.500 -0.758 0.000 1.098 768 K HN -0.493 7.538 8.250 -0.049 0.189 0.445 769 K N 4.123 124.428 120.400 -0.158 0.000 2.308 769 K HA 0.100 4.445 4.320 0.041 0.000 0.197 769 K C -0.987 175.625 176.600 0.021 0.000 1.049 769 K CA 0.623 56.896 56.287 -0.024 0.000 0.991 769 K CB 1.319 33.817 32.500 -0.004 0.000 0.836 769 K HN 0.536 8.681 8.250 -0.176 0.000 0.500 770 E N -1.351 118.792 120.200 -0.095 0.000 2.308 770 E HA 0.775 5.449 4.350 0.194 -0.207 0.275 770 E C -1.398 175.130 176.600 -0.118 0.000 0.890 770 E CA -2.155 54.248 56.400 0.006 0.000 0.754 770 E CB 3.410 33.117 29.700 0.011 0.000 1.207 770 E HN -0.863 7.374 8.360 -0.205 0.000 0.426 771 F N 2.187 122.178 119.950 0.068 0.000 2.492 771 F HA 0.173 4.742 4.527 0.071 0.000 0.327 771 F C -0.984 174.794 175.800 -0.038 0.000 1.079 771 F CA -0.358 57.676 58.000 0.056 0.000 0.967 771 F CB 2.970 42.076 39.000 0.177 0.000 1.169 771 F HN 0.999 9.407 8.300 0.382 0.121 0.472 772 D N -0.125 120.376 120.400 0.168 0.000 2.388 772 D HA 0.061 4.729 4.640 0.047 0.000 0.254 772 D C -1.053 175.297 176.300 0.083 0.000 1.111 772 D CA -0.150 53.898 54.000 0.081 0.000 0.993 772 D CB 2.639 43.465 40.800 0.045 0.000 1.118 772 D HN 0.087 8.571 8.370 0.189 0.000 0.502 773 H N 0.772 119.822 119.070 -0.034 0.000 2.836 773 H HA -0.304 4.356 4.556 -0.098 -0.162 0.368 773 H C 0.632 175.960 175.328 0.000 0.000 1.164 773 H CA 1.851 57.869 56.048 -0.049 0.000 1.425 773 H CB 0.670 30.399 29.762 -0.055 0.000 1.414 773 H HN 0.217 8.578 8.280 0.135 0.000 0.614 774 N N 2.034 120.297 118.700 -0.728 0.000 2.948 774 N HA -0.410 4.030 4.740 -0.500 0.000 0.239 774 N C -1.058 174.356 175.510 -0.159 0.000 0.954 774 N CA 1.038 53.773 53.050 -0.524 0.000 0.941 774 N CB -0.004 38.183 38.487 -0.501 0.000 1.101 774 N HN 0.152 8.183 8.380 -0.582 0.000 0.579 775 S N -0.302 115.372 115.700 -0.044 0.000 2.411 775 S HA -0.002 4.496 4.470 0.047 0.000 0.304 775 S C -1.025 173.621 174.600 0.076 0.000 1.098 775 S CA -0.839 57.405 58.200 0.074 0.000 1.068 775 S CB 0.320 63.672 63.200 0.254 0.000 1.032 775 S HN -0.554 7.664 8.310 -0.047 0.063 0.511 776 N N 9.100 127.815 118.700 0.025 0.000 2.469 776 N HA 0.284 5.220 4.740 0.057 -0.161 0.239 776 N C -0.323 175.151 175.510 -0.061 0.000 1.053 776 N CA 0.140 53.196 53.050 0.011 0.000 0.937 776 N CB 0.364 38.852 38.487 0.003 0.000 1.163 776 N HN -0.146 8.237 8.380 0.006 0.000 0.509 777 I N -0.220 120.287 120.570 -0.106 0.000 3.573 777 I HA 0.518 4.564 4.170 -0.206 0.000 0.285 777 I C -1.947 174.007 176.117 -0.271 0.000 1.203 777 I CA -2.719 58.447 61.300 -0.223 0.000 1.033 777 I CB 3.782 41.565 38.000 -0.363 0.000 1.348 777 I HN 0.723 8.904 8.210 -0.049 0.000 0.525 778 R N -1.247 119.067 120.500 -0.310 0.000 2.515 778 R HA 0.347 4.695 4.340 0.012 0.000 0.291 778 R C -2.067 174.287 176.300 0.088 0.000 1.046 778 R CA -0.956 55.030 56.100 -0.189 0.000 0.914 778 R CB 1.857 31.825 30.300 -0.553 0.000 1.191 778 R HN 0.073 8.149 8.270 -0.324 0.000 0.435 779 Y N 1.398 121.768 120.300 0.117 0.000 2.631 779 Y HA 1.096 6.021 4.550 0.329 -0.178 0.328 779 Y C -1.986 174.103 175.900 0.314 0.000 1.118 779 Y CA -3.334 54.888 58.100 0.202 0.000 1.206 779 Y CB 3.200 41.583 38.460 -0.129 0.000 1.337 779 Y HN 0.250 8.768 8.280 0.396 0.000 0.515 780 R N -4.414 116.047 120.500 -0.066 0.000 2.733 780 R HA 0.377 4.363 4.340 -0.591 0.000 0.272 780 R C -2.590 173.614 176.300 -0.159 0.000 1.029 780 R CA -1.536 54.346 56.100 -0.362 0.000 0.888 780 R CB 3.203 33.123 30.300 -0.634 0.000 1.251 780 R HN 0.189 8.577 8.270 0.195 0.000 0.464 781 c N -0.689 117.801 118.600 -0.183 0.000 2.349 781 c HA 0.202 4.768 4.570 -0.006 0.000 0.361 781 c C 0.335 174.358 174.090 -0.112 0.000 1.189 781 c CA -2.096 54.185 56.329 -0.079 0.000 2.155 781 c CB 2.414 44.889 42.510 -0.058 0.000 2.336 781 c HN 0.681 8.755 8.230 -0.261 0.000 0.540 782 R N 4.565 125.026 120.500 -0.065 0.000 2.853 782 R HA -0.206 4.080 4.340 -0.090 0.000 0.238 782 R C -0.270 175.987 176.300 -0.072 0.000 1.538 782 R CA 0.862 56.921 56.100 -0.068 0.000 1.166 782 R CB -2.086 28.192 30.300 -0.035 0.000 1.201 782 R HN 0.252 8.502 8.270 -0.033 0.000 0.606 783 G N 2.544 111.283 108.800 -0.102 0.000 3.302 783 G HA2 -0.197 3.714 3.960 -0.081 0.000 0.216 783 G HA3 -0.197 3.720 3.960 -0.071 0.000 0.216 783 G C -1.031 173.799 174.900 -0.117 0.000 1.008 783 G CA 0.063 45.109 45.100 -0.091 0.000 0.852 783 G HN 0.192 8.385 8.290 -0.135 0.016 0.485 784 K N 2.793 123.100 120.400 -0.154 0.000 2.262 784 K HA 0.061 4.289 4.320 -0.153 0.000 0.288 784 K C -0.945 175.493 176.600 -0.270 0.000 1.090 784 K CA -1.310 54.861 56.287 -0.194 0.000 0.918 784 K CB -0.218 32.152 32.500 -0.217 0.000 1.139 784 K HN -0.482 7.551 8.250 -0.152 0.126 0.462 785 E N 6.528 126.595 120.200 -0.221 0.000 1.856 785 E HA -0.020 4.136 4.350 -0.324 0.000 0.263 785 E C -0.662 175.781 176.600 -0.262 0.000 1.137 785 E CA -0.647 55.605 56.400 -0.247 0.000 1.007 785 E CB -0.874 28.733 29.700 -0.155 0.000 1.117 785 E HN 0.299 8.560 8.360 -0.166 0.000 0.438 786 G N 3.107 111.650 108.800 -0.429 0.000 2.327 786 G HA2 -0.097 3.691 3.960 -0.288 0.000 0.291 786 G HA3 -0.097 3.747 3.960 -0.195 0.000 0.291 786 G C -2.892 171.648 174.900 -0.600 0.000 1.290 786 G CA -0.173 44.705 45.100 -0.370 0.000 0.857 786 G HN -0.595 7.298 8.290 -0.601 0.036 0.520 787 W N -2.719 118.539 121.300 -0.071 0.000 2.962 787 W HA 0.560 5.212 4.660 -0.196 -0.109 0.341 787 W C -0.805 175.640 176.519 -0.122 0.000 1.155 787 W CA -0.907 56.384 57.345 -0.091 0.000 1.165 787 W CB 2.774 32.264 29.460 0.051 0.000 1.435 787 W HN -0.073 8.179 8.180 0.121 0.000 0.546 788 I N -1.056 119.508 120.570 -0.010 0.000 2.810 788 I HA 0.003 4.127 4.170 -0.076 0.000 0.262 788 I C -0.517 175.699 176.117 0.164 0.000 1.131 788 I CA 0.710 61.955 61.300 -0.091 0.000 1.453 788 I CB 1.311 39.086 38.000 -0.375 0.000 1.161 788 I HN 0.296 8.414 8.210 -0.154 0.000 0.444 789 H N -3.083 116.020 119.070 0.054 0.000 4.628 789 H HA -0.333 4.498 4.556 0.076 -0.230 0.289 789 H C -1.349 174.084 175.328 0.176 0.000 0.627 789 H CA -0.149 55.959 56.048 0.100 0.000 0.785 789 H CB -1.422 28.372 29.762 0.052 0.000 1.033 789 H HN -0.380 8.047 8.280 0.245 0.000 0.319 790 T N 0.634 115.321 114.554 0.220 0.000 2.840 790 T HA 0.327 4.949 4.350 0.217 -0.142 0.317 790 T C -2.604 172.215 174.700 0.198 0.000 1.401 790 T CA -1.289 60.922 62.100 0.185 0.000 1.028 790 T CB 2.009 70.915 68.868 0.063 0.000 1.317 790 T HN 0.773 8.965 8.240 0.108 0.114 0.495 791 V N 3.270 123.362 119.914 0.298 0.000 2.540 791 V HA 0.587 5.099 4.120 0.252 -0.241 0.302 791 V C -0.685 175.598 176.094 0.315 0.000 1.035 791 V CA -2.882 59.584 62.300 0.277 0.000 0.873 791 V CB 2.803 34.718 31.823 0.154 0.000 0.992 791 V HN 0.254 8.492 8.190 0.286 0.123 0.428 792 c N 9.060 127.736 118.600 0.128 0.000 2.657 792 c HA 0.096 4.280 4.570 -0.955 -0.187 0.404 792 c C -0.068 174.001 174.090 -0.034 0.000 1.369 792 c CA -0.373 55.714 56.329 -0.404 0.000 1.665 792 c CB -1.369 40.851 42.510 -0.484 0.000 2.453 792 c HN 0.311 8.678 8.230 0.228 0.000 0.599 793 I N 8.547 129.048 120.570 -0.114 0.000 2.557 793 I HA 0.224 4.454 4.170 0.100 0.000 0.277 793 I C -1.173 174.849 176.117 -0.158 0.000 1.106 793 I CA -2.745 58.535 61.300 -0.033 0.000 1.180 793 I CB -1.176 36.817 38.000 -0.012 0.000 1.392 793 I HN 0.793 8.700 8.210 -0.295 0.126 0.506 794 N N 2.277 120.872 118.700 -0.174 0.000 2.642 794 N HA -0.404 4.437 4.740 -0.138 -0.185 0.269 794 N C 0.093 175.502 175.510 -0.169 0.000 1.073 794 N CA 0.935 53.884 53.050 -0.168 0.000 0.748 794 N CB -0.922 37.464 38.487 -0.170 0.000 0.894 794 N HN 0.147 8.461 8.380 -0.110 0.000 0.548 795 G N -5.140 103.528 108.800 -0.220 0.000 2.148 795 G HA2 -0.508 3.449 3.960 -0.241 0.000 0.254 795 G HA3 -0.508 3.362 3.960 -0.150 0.000 0.254 795 G C -1.469 173.253 174.900 -0.295 0.000 0.981 795 G CA 0.365 45.328 45.100 -0.229 0.000 0.670 795 G HN 0.110 8.259 8.290 -0.234 0.000 0.528 796 R N -2.806 117.459 120.500 -0.391 0.000 2.855 796 R HA 0.307 4.496 4.340 -0.252 0.000 0.266 796 R C -2.408 173.612 176.300 -0.467 0.000 1.034 796 R CA -2.153 53.758 56.100 -0.315 0.000 0.944 796 R CB 3.620 33.843 30.300 -0.128 0.000 1.219 796 R HN -0.718 7.181 8.270 -0.420 0.119 0.474 797 W N -1.193 120.078 121.300 -0.048 0.000 2.719 797 W HA 0.452 5.239 4.660 -0.068 -0.169 0.352 797 W C -1.129 175.365 176.519 -0.042 0.000 1.085 797 W CA -1.385 55.914 57.345 -0.077 0.000 1.187 797 W CB 3.162 32.520 29.460 -0.170 0.000 1.417 797 W HN 0.055 8.278 8.180 0.072 0.000 0.557 798 D N -0.038 120.534 120.400 0.287 0.000 2.375 798 D HA 0.289 5.082 4.640 0.152 -0.061 0.241 798 D C -1.936 174.473 176.300 0.182 0.000 1.361 798 D CA -2.937 51.171 54.000 0.179 0.000 0.995 798 D CB 3.030 43.909 40.800 0.131 0.000 1.312 798 D HN -0.112 8.568 8.370 0.395 -0.073 0.576 799 P HA 0.065 4.559 4.420 0.124 0.000 0.275 799 P C -0.488 176.883 177.300 0.118 0.000 1.227 799 P CA -0.035 63.152 63.100 0.145 0.000 0.781 799 P CB 0.948 32.744 31.700 0.160 0.000 0.906 800 E N 1.313 121.578 120.200 0.110 0.000 2.558 800 E HA -0.219 4.313 4.350 0.196 -0.064 0.255 800 E C -0.175 176.397 176.600 -0.048 0.000 0.968 800 E CA 0.748 57.203 56.400 0.091 0.000 0.939 800 E CB 0.164 29.917 29.700 0.088 0.000 0.921 800 E HN 0.213 8.637 8.360 0.108 0.000 0.477 801 V N -0.722 119.030 119.914 -0.270 0.000 2.686 801 V HA -0.115 3.574 4.120 -0.719 0.000 0.295 801 V C -1.060 174.945 176.094 -0.148 0.000 1.055 801 V CA -0.112 61.830 62.300 -0.597 0.000 1.050 801 V CB 0.677 31.762 31.823 -1.230 0.000 0.984 801 V HN -0.216 7.848 8.190 -0.210 0.000 0.482 802 N N 2.755 121.472 118.700 0.027 0.000 2.452 802 N HA 0.124 4.888 4.740 0.040 0.000 0.277 802 N C -1.196 174.388 175.510 0.125 0.000 1.078 802 N CA 0.265 53.357 53.050 0.071 0.000 0.947 802 N CB 2.169 40.694 38.487 0.064 0.000 1.655 802 N HN -0.260 8.233 8.380 0.188 0.000 0.490 803 c N 4.585 123.237 118.600 0.086 0.000 3.724 803 c HA 0.429 5.040 4.570 0.068 0.000 0.327 803 c C -1.194 172.919 174.090 0.039 0.000 1.490 803 c CA -1.500 54.869 56.329 0.067 0.000 1.825 803 c CB -1.472 41.079 42.510 0.068 0.000 2.613 803 c HN 0.511 8.780 8.230 0.065 0.000 0.692 804 S N 0.000 115.723 115.700 0.039 0.000 2.498 804 S HA 0.000 4.484 4.470 0.024 0.000 0.327 804 S CA 0.000 58.217 58.200 0.029 0.000 1.107 804 S CB 0.000 63.218 63.200 0.029 0.000 0.593 804 S HN 0.000 8.337 8.310 0.045 0.000 0.517