NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 439 K 4.3464 8.3149 120.0672 56.6091 34.0976 174.4589 440 V 4.7790 7.5384 115.0090 61.0763 35.6115 170.1507 441 K 4.3322 8.8588 123.1844 56.1970 33.6661 176.3374 442 K 4.3978 8.8173 123.7880 55.9797 35.0185 175.8031 443 L 3.7612 9.9318 123.4091 55.9809 39.4076 174.8554 444 D 4.7871 8.4103 117.8529 53.5339 38.7130 175.2806 445 K 4.5451 8.0943 118.2467 54.0458 35.5950 176.1862 446 W 5.0760 8.8612 122.9298 56.4996 27.9084 174.8582 447 V 4.4257 8.5715 124.0691 58.8119 33.4616 173.8593 448 P 4.3595 0.0000 0.0000 62.2041 32.4097 175.6597 449 H 4.3365 8.7885 119.8329 58.2426 30.1369 175.5365 450 E 4.7617 7.8790 117.3855 54.0835 31.9707 175.4281 451 L 4.4346 8.5929 124.0604 54.5041 42.4109 177.4984 452 T 4.0448 8.9899 118.3397 62.0534 68.7922 174.4807 453 E 4.0127 8.7718 123.6861 58.6135 29.4149 177.9564 454 N 4.7037 7.8434 115.5594 54.7749 38.1684 176.9762 455 Q 4.1524 8.2230 120.3356 59.1244 28.7584 179.3976 456 K 4.8126 7.8615 120.3019 59.2025 32.7443 179.1691 457 N 4.3550 7.7477 117.3620 56.3327 38.5210 177.4592 458 R 3.9580 8.9598 120.6213 59.4784 30.0433 179.3555 459 R 3.9674 7.9988 117.5360 59.0014 29.9671 179.0292 460 F 4.0328 8.0137 120.1052 61.1954 39.5025 176.6708 461 E 3.9307 8.8550 119.3363 59.3056 29.2359 179.0737 462 V 3.4533 7.6707 117.9976 65.8150 31.6281 178.2455 463 S 3.5313 7.4796 114.8900 61.3449 62.6662 176.3356 464 S 3.7839 7.5062 115.6811 61.5814 61.9224 176.5015 465 S 3.9864 7.4906 117.1927 61.5267 62.5079 176.7127 466 L 3.6330 8.0558 122.0019 57.5815 41.0950 179.5185 467 I 3.8857 7.5540 119.9524 64.4962 37.0124 178.4669 468 L 3.9572 7.8681 119.4687 57.8380 41.4888 179.4483 469 R 3.9016 8.6831 119.6383 59.6815 29.8646 178.0655 470 N 4.5632 8.8889 117.1320 56.7365 38.6371 176.4274 471 H 4.2147 8.1865 119.2250 59.2125 30.0833 176.7952 472 N 4.7690 8.3040 117.1667 55.0622 39.0733 175.7700 473 E 4.5142 8.4134 122.2559 53.1577 31.0646 172.5903 474 P 4.2067 0.0000 0.0000 62.4600 32.0403 176.3935 475 F 4.9835 7.9390 114.2551 56.2599 39.8225 176.3218 476 L 3.7226 7.6625 122.7090 58.3104 41.3789 178.7593 477 D 4.4933 7.9767 113.8013 54.9424 39.2779 176.4901 478 R 4.5482 7.8958 118.5310 56.3431 31.6772 176.1287 479 I 4.4727 8.2154 121.4912 61.1661 38.1219 175.7142 480 V 4.4289 8.9991 126.1619 61.4204 34.1754 174.1998 481 T 5.5432 8.4410 122.2516 59.6842 71.0134 172.0841 482 C 5.3698 8.0210 116.9808 58.5927 32.0294 172.1766 483 D 4.7183 8.1499 120.0159 53.3764 44.9037 172.8481 484 E 5.1566 9.7744 119.8279 54.5187 32.3807 176.1196 485 K 4.0536 8.8287 123.7152 54.9798 35.4679 174.0903 486 W 4.7208 8.6971 128.5903 57.5271 29.7380 176.0152 487 I 4.0693 9.2474 127.0580 60.9887 37.8212 175.6475 488 L 4.8141 8.2958 125.3747 53.4856 43.8754 176.3952 489 Y 4.5116 8.4143 118.2213 60.7022 38.9578 175.3178 490 D 5.2365 8.2480 117.2033 51.7690 43.4389 176.0325 491 N 5.1466 8.8306 122.4325 51.5262 37.9795 175.6580 492 R 4.4203 7.5501 112.6348 56.2675 33.0373 172.1802 *515 P 4.2134 0.0000 0.0000 62.4712 32.6879 176.0540 516 K 4.4733 8.2822 118.8766 56.6255 33.3675 176.1510 517 K 4.7359 8.3875 121.8968 56.2929 35.9429 175.1821 518 V 4.6869 9.0505 120.0191 60.5751 34.7279 173.7498 519 M 4.4691 8.9537 126.5109 54.9196 33.1490 175.1315 520 V 4.7022 8.3085 125.5072 60.0930 34.7396 174.6286 521 T 5.1095 8.4583 119.0260 61.8190 72.2234 172.7790 522 I 5.1617 8.3276 124.6967 59.1536 41.6770 173.6900 523 W 5.3989 9.8545 129.5569 54.9763 31.7220 175.1288 524 W 5.4489 9.0650 120.6298 56.3197 31.7636 172.7839 525 S 4.6673 9.0719 113.3175 57.0695 65.7846 175.4674 526 A 4.1967 8.8702 122.7065 54.2567 18.0983 178.0356 527 A 4.6004 8.9085 117.2372 51.1420 20.4099 177.3333 528 G 4.0090 7.3328 103.2720 44.5491 0.0000 171.5965 529 L 4.2594 7.5301 121.1453 55.1130 42.7511 176.2525 530 I 4.4307 8.1675 124.1841 62.1442 39.6770 175.9382 531 H 4.7450 7.5989 119.8042 55.8706 32.6442 172.8098 532 Y 5.5219 8.0982 122.8662 55.5902 41.5762 174.5058 533 S 4.3600 8.7092 112.9922 57.3051 66.5635 173.4004 534 F 5.1701 8.6588 120.8785 55.9187 40.9734 174.8443 535 L 4.7742 8.8256 124.8251 52.9598 44.1541 175.9287 536 N 5.1586 8.9191 123.4262 51.5759 37.6613 172.2652 537 P 4.6520 0.0000 0.0000 63.7353 31.9805 177.1405 538 G 4.0369 9.1583 110.4502 45.1262 0.0000 173.0451 539 E 4.4771 7.4733 119.5753 55.0370 30.6555 175.1566 540 T 4.6475 8.1608 115.4339 59.3963 71.0635 173.8106 541 I 3.8512 8.2568 125.1957 61.0844 38.8122 175.5350 542 T 4.6278 8.2456 117.9291 60.0806 71.9604 175.3567 543 S 4.8772 8.6727 118.5868 61.3389 62.1579 176.7475 544 E 4.0019 8.1654 120.4499 59.2228 29.3505 179.2091 545 K 3.9533 8.4056 118.9215 59.6762 32.1936 178.4939 546 Y 4.1530 8.8405 119.9979 60.8727 38.6636 178.0268 547 A 3.9708 8.4673 121.7197 55.5470 18.4622 179.6595 548 Q 3.8915 8.2103 116.4404 58.9432 28.7418 178.8317 549 E 3.7600 8.5094 119.9120 59.3941 29.5420 179.2819 550 I 2.6668 7.5577 119.9928 64.2607 37.0231 177.9158 551 D 4.1886 7.7669 118.5368 57.1236 40.9377 178.0271 552 E 3.6743 7.9704 119.7919 59.2490 29.6567 178.0650 553 M 3.4155 7.5678 118.6039 58.6694 32.1350 177.5283 554 N 4.2242 8.1741 117.0488 56.9941 38.9682 176.7560 555 Q 3.9804 7.7332 119.0201 58.7305 28.7279 179.0022 556 K 3.9001 7.7990 119.1467 59.2608 32.0627 178.7657 557 L 3.9191 7.9150 121.0527 58.6020 41.8380 179.1833 558 Q 4.0825 8.0157 116.4272 58.7687 28.4422 178.5629 559 R 3.8770 7.5018 119.5137 59.2094 30.2406 178.3678 560 L 4.1299 8.1588 117.9605 57.8471 41.8086 179.1030 561 Q 4.2269 8.4922 117.8645 57.7407 28.8111 177.8307 562 L 3.2674 8.4401 121.7943 57.7482 42.2253 177.8336 563 A 4.2085 7.8641 119.3084 53.8088 19.0819 177.2804 564 L 4.5380 8.2299 117.4400 54.1870 43.2975 174.7959 565 V 4.0918 7.9637 109.1306 62.6678 33.6169 175.4140 566 R 4.4963 7.4657 121.0270 54.0300 32.0404 175.7537 567 R 3.9391 8.6473 124.9302 56.3904 30.5832 176.2618 568 K 4.4826 8.2337 122.8845 54.4350 34.3648 175.5260 569 R 4.0827 8.1132 121.2703 54.9739 30.5728 175.0243 570 P 4.5352 0.0000 0.0000 62.5475 32.9127 175.3323 571 I 4.5190 8.8131 125.2425 59.2898 39.4444 174.7104 572 L 4.6846 8.9841 131.1189 54.8269 43.3737 175.1914 573 L 5.0103 8.8574 129.4347 53.8247 44.1005 174.7888 574 H 4.7027 8.5775 120.3882 55.3225 31.3071 173.0303 575 D 4.4684 8.2896 118.3995 52.6748 39.8787 176.0125 576 N 4.3641 8.3097 122.7218 53.6293 37.9001 176.4754 577 A 3.9679 8.1602 122.6245 54.9751 18.6092 178.2275 578 R 3.9983 6.9986 113.3943 56.3508 30.5705 174.6752 579 P 4.5172 0.0000 0.0000 64.2704 32.3277 177.3175 580 H 4.3995 7.8879 111.9820 55.9481 28.7746 175.1126 581 V 4.3021 6.6232 121.3412 61.6725 29.9452 174.2448 582 A 4.6203 7.6965 127.8970 49.4779 22.6126 176.1671 583 Q 3.9034 8.8432 117.0878 59.3211 28.9179 177.8880 584 P 4.2761 0.0000 0.0000 65.9049 31.4420 178.6160 585 T 3.9257 7.7726 113.8374 66.7271 68.3985 176.5029 586 L 3.9903 8.1908 121.0066 57.9605 41.6858 179.2273 587 Q 3.9541 8.8409 120.0317 59.2702 28.9800 178.6326 588 K 4.0894 7.9779 120.4056 59.5074 32.2494 178.8229 589 L 3.9548 7.9428 119.3606 57.7003 41.4905 178.9242 590 N 4.2601 8.3934 117.0751 56.8004 38.8160 176.3688 591 E 4.0809 8.5470 120.0129 58.9099 29.6688 177.9575 592 L 4.5861 7.7046 115.9880 53.5706 42.4409 176.3076 593 G 3.7285 8.4309 107.3623 46.7576 0.0000 173.1677 594 Y 4.3343 8.3334 118.1458 56.0852 39.0584 175.9791 595 E 4.2549 8.4800 124.8069 55.9179 31.4337 175.4088 596 V 4.8160 8.0381 124.3656 60.6486 33.6531 174.9608 597 L 4.0888 8.4542 130.7457 54.3584 42.6214 175.2009 598 P 4.4101 0.0000 0.0000 63.0595 31.9820 175.6102 599 H 4.7803 8.2994 120.4256 53.9604 32.6632 171.3499 600 P 4.3974 0.0000 0.0000 61.5810 32.0347 174.5177 601 P 4.0550 0.0000 0.0000 63.8961 32.2359 175.4499 602 Y 3.9760 8.0070 115.8952 59.6612 35.9408 172.4628 603 S 5.0478 7.4582 113.5938 56.9090 64.0235 174.2625 604 P 4.4973 0.0000 0.0000 65.3378 31.8768 178.6695 605 D 4.7350 8.3940 115.8982 54.8293 39.3593 176.4923 606 L 4.8219 8.0566 118.8552 55.2005 43.6000 176.8913 607 L 4.4073 7.8441 119.7465 52.9190 42.3692 175.2657 608 P 2.9700 0.0000 0.0000 65.4909 31.3644 178.3174 609 T 4.1687 8.0231 113.7760 67.0526 68.6591 175.7921 610 N 4.4100 7.9466 117.4279 56.5231 38.5404 176.7310 611 Y 4.2139 7.5736 116.9444 59.1858 38.7921 175.1772 612 H 4.8365 8.7435 119.5158 58.0643 31.2873 176.2470 613 V 3.6581 7.2550 119.0848 66.1229 31.6549 178.2939 614 F 4.6061 8.7464 117.9175 60.2073 38.8464 177.9200 615 K 3.9706 7.6237 118.1924 59.9280 31.9700 178.5476 616 H 4.4781 7.9917 114.0273 57.6811 28.8400 177.3450 617 L 3.2330 7.5554 123.0440 57.9984 42.2344 178.2666 618 N 4.5224 7.8607 115.9998 56.2434 38.2718 176.1909 619 N 4.7540 7.5043 114.6026 53.9022 39.0580 175.1922 620 F 4.8517 8.5750 120.8824 58.0295 41.5143 175.9136 621 L 4.2197 8.1285 119.1348 56.4695 41.9632 177.2997 622 Q 4.0523 7.4173 115.9580 57.6113 29.0568 176.8734 623 G 3.9346 10.2217 108.7551 46.6892 0.0000 173.6454 624 K 4.4412 7.3007 115.7359 54.2859 36.8655 177.0820 625 R 4.6915 7.9620 123.2612 54.4787 33.0415 174.0979 626 F 4.9205 8.8186 123.3743 55.6957 43.0841 174.5104 627 H 4.8559 8.6111 118.1452 54.8557 29.6523 173.8966 628 N 4.7485 7.8893 113.6390 50.6828 39.7251 174.8498 629 Q 4.4621 8.9599 123.0791 59.2143 29.1384 178.4767 630 Q 3.8585 8.1977 119.8849 59.3234 28.6352 177.8335 631 D 4.3216 7.8394 117.9716 57.2181 41.5669 177.3322 632 A 2.5800 7.8821 121.0880 53.9541 18.1907 179.4158 633 E 3.1664 7.7975 115.1401 59.1084 29.6457 179.7459 634 N 4.3606 8.3609 116.4984 56.4126 38.5567 177.3642 635 A 4.1453 8.5361 122.2667 55.2228 18.6142 178.9983 636 F 3.8591 8.4041 118.6779 61.7894 39.2256 176.6467 637 Q 4.0391 8.4981 118.8078 59.4929 28.5845 178.2294 638 E 3.9790 8.0804 118.8020 59.4186 29.9133 178.4191 639 F 3.6364 7.9228 120.3896 61.2662 39.0095 177.6529 640 V 3.2047 7.4352 111.5877 63.7343 31.0061 178.2605 641 E 4.1905 7.5591 118.1593 58.1244 29.3774 177.2354 642 S 4.4750 7.2201 112.3835 57.9805 63.2780 173.3532 643 Q 3.9570 6.9514 119.1931 54.3459 30.0190 176.0021 644 S 4.5187 8.0585 117.4829 57.3411 64.7331 175.1736 645 T 4.2818 8.5573 111.5741 64.7223 68.5847 175.0585 646 D 4.8693 8.0562 120.4681 53.6650 39.4982 177.6471 647 F 4.1526 8.3831 123.9077 61.1395 39.6036 176.7692 648 Y 4.2606 7.8169 116.0677 60.6559 38.1739 177.0535 649 W 4.4251 8.3260 128.9102 61.4200 29.6533 178.0984 650 T 4.3289 8.0589 114.9926 66.3669 67.6796 177.1763 651 G 3.6708 7.6867 107.0813 47.3451 0.0000 175.5531 652 I 3.8924 7.0407 118.8411 63.7531 37.3652 179.8531 653 N 4.3185 7.7485 116.8085 53.2597 38.6316 175.7030 654 Q 4.3719 8.3387 121.1662 55.1425 31.4100 176.9221 655 L 3.4468 7.6520 117.6597 57.9114 41.2887 178.7386 656 I 3.5114 7.0520 119.1578 64.6735 37.0436 178.3921 657 S 4.0149 7.7986 114.0052 61.4163 62.1411 176.3461 658 R 3.8687 7.3401 121.5569 58.1524 29.8060 178.9206 659 W 4.3073 8.3632 119.3250 59.7983 29.0563 177.8218 660 Q 3.8818 8.2949 119.8096 59.5762 28.4153 178.8826 661 K 3.6009 7.4973 118.5491 59.7712 31.9258 178.7942 662 C 4.0315 7.1243 117.5129 62.0815 31.2523 175.9502 663 V 3.8942 7.3665 119.5978 66.0828 31.0662 177.8090 664 D 4.4684 8.6486 117.4057 56.6948 40.2683 177.6598 665 C 4.6978 8.0936 115.9990 58.2486 28.6177 173.4477 666 N 3.7515 9.5782 116.5804 54.3031 36.5453 174.8287 667 G 4.4711 9.7492 103.1184 47.4514 0.0000 173.9307 668 S 4.7433 7.2714 112.4868 55.5371 65.6384 172.9447 669 Y 4.3894 7.9836 118.2603 58.4578 38.0260 176.5698 670 F 5.0341 7.5553 112.3968 56.6094 39.7411 174.2208 671 D 4.1508 7.6741 126.2716 54.5315 38.4866 175.6163 NUM RES H HA HB HB2 HB3 HD1 HD2 HD21 HD22 HD3 HE HE1 HE2 HE21 HE22 HE3 HG HG1 HG12 HG13 HG2 HG3 HZ 439 K 8.31 4.35 0.00 1.28 1.65 0.00 1.75 0.00 0.00 1.60 0.00 0.00 2.13 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.20 1.29 7.81 440 V 7.54 4.78 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.88 0.00 0.00 1.08 0.00 0.00 441 K 8.86 4.33 0.00 1.52 1.43 0.00 1.12 0.00 0.00 0.67 0.00 0.00 2.13 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.30 0.74 7.81 442 K 8.82 4.40 0.00 1.53 1.53 0.00 1.20 0.00 0.00 1.47 0.00 0.00 3.14 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.28 1.24 7.81 443 L 9.93 3.76 0.00 1.84 1.77 1.04 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 444 D 8.41 4.79 0.00 2.75 3.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 445 K 8.09 4.55 0.00 1.70 1.76 0.00 1.72 0.00 0.00 1.67 0.00 0.00 3.03 0.00 0.00 3.25 0.00 0.00 0.00 0.00 1.40 1.60 7.81 446 W 8.86 5.08 0.00 3.29 3.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 447 V 8.57 4.43 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.86 0.00 0.00 1.15 0.00 0.00 448 P 0.00 4.36 0.00 2.00 1.95 0.00 3.14 0.00 0.00 2.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.59 0.00 449 H 8.79 4.34 0.00 3.11 3.33 0.00 5.67 0.00 0.00 0.00 0.00 6.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 450 E 7.88 4.76 0.00 1.99 1.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.28 2.28 0.00 451 L 8.59 4.43 0.00 1.67 1.66 0.59 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 452 T 8.99 4.04 4.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 453 E 8.77 4.01 0.00 2.12 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.36 2.41 0.00 454 N 7.84 4.70 0.00 3.01 3.05 0.00 0.00 6.78 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 455 Q 8.22 4.15 0.00 2.36 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.95 0.00 0.00 0.00 0.00 0.00 2.60 2.54 0.00 456 K 7.86 4.81 0.00 1.93 2.14 0.00 1.84 0.00 0.00 1.75 0.00 0.00 2.98 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.64 1.44 7.81 457 N 7.75 4.36 0.00 2.90 2.92 0.00 0.00 6.86 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 458 R 8.96 3.96 0.00 1.71 1.98 0.00 3.29 0.00 0.00 3.31 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 1.83 0.00 459 R 8.00 3.97 0.00 1.93 2.01 0.00 3.12 0.00 0.00 3.03 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.88 0.00 460 F 8.01 4.03 0.00 3.24 3.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 461 E 8.85 3.93 0.00 2.23 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.28 2.35 0.00 462 V 7.67 3.45 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.81 0.00 0.00 0.89 0.00 0.00 463 S 7.48 3.53 0.00 3.62 3.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 464 S 7.51 3.78 0.00 3.13 3.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 465 S 7.49 3.99 0.00 3.80 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 466 L 8.06 3.63 0.00 0.27 0.13 0.41 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 0.00 0.00 0.00 0.00 467 I 7.55 3.89 2.01 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.87 0.94 0.00 0.00 468 L 7.87 3.96 0.00 1.79 1.69 0.87 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 469 R 8.68 3.90 0.00 1.76 2.02 0.00 2.86 0.00 0.00 2.58 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.63 0.00 470 N 8.89 4.56 0.00 2.69 3.04 0.00 0.00 6.89 7.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 471 H 8.19 4.21 0.00 3.34 3.50 0.00 5.81 0.00 0.00 0.00 0.00 7.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 472 N 8.30 4.77 0.00 2.75 2.88 0.00 0.00 6.87 8.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 473 E 8.41 4.51 0.00 1.93 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 2.29 0.00 474 P 0.00 4.21 0.00 2.02 1.99 0.00 3.69 0.00 0.00 4.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.05 0.00 475 F 7.94 4.98 0.00 3.12 3.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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0.81 0.86 0.00 0.00 572 L 8.98 4.68 0.00 1.93 1.59 1.10 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 573 L 8.86 5.01 0.00 1.81 1.45 0.99 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 574 H 8.58 4.70 0.00 3.07 3.17 0.00 5.58 0.00 0.00 0.00 0.00 6.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 575 D 8.29 4.47 0.00 2.68 2.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 576 N 8.31 4.36 0.00 2.80 2.88 0.00 0.00 6.25 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 577 A 8.16 3.97 1.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 578 R 7.00 4.00 0.00 1.37 1.69 0.00 3.20 0.00 0.00 3.17 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.59 0.00 579 P 0.00 4.52 0.00 2.18 2.08 0.00 3.61 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.06 0.00 580 H 7.89 4.40 0.00 3.34 3.61 0.00 5.64 0.00 0.00 0.00 0.00 6.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 581 V 6.62 4.30 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.76 0.00 0.00 0.60 0.00 0.00 582 A 7.70 4.62 1.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 583 Q 8.84 3.90 0.00 2.18 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.79 6.83 0.00 0.00 0.00 0.00 0.00 2.45 2.76 0.00 584 P 0.00 4.28 0.00 2.24 2.11 0.00 3.69 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.14 2.20 0.00 585 T 7.77 3.93 4.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 586 L 8.19 3.99 0.00 1.84 1.74 0.93 1.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 587 Q 8.84 3.95 0.00 2.36 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.81 0.00 0.00 0.00 0.00 0.00 2.37 2.43 0.00 588 K 7.98 4.09 0.00 1.90 1.93 0.00 1.57 0.00 0.00 1.60 0.00 0.00 3.02 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.48 1.41 7.81 589 L 7.94 3.95 0.00 1.93 1.75 0.94 0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 590 N 8.39 4.26 0.00 2.85 2.99 0.00 0.00 6.82 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 591 E 8.55 4.08 0.00 1.97 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.34 2.38 0.00 592 L 7.70 4.59 0.00 1.96 1.94 0.85 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 593 G 8.43 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 594 Y 8.33 4.33 0.00 2.99 2.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 595 E 8.48 4.25 0.00 2.05 1.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.24 2.21 0.00 596 V 8.04 4.82 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.88 0.00 0.00 0.95 0.00 0.00 597 L 8.45 4.09 0.00 1.85 1.59 0.57 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 598 P 0.00 4.41 0.00 1.98 1.90 0.00 3.57 0.00 0.00 3.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.98 0.00 599 H 8.30 4.78 0.00 3.04 3.14 0.00 5.92 0.00 0.00 0.00 0.00 6.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 600 P 0.00 4.40 0.00 2.19 1.99 0.00 3.56 0.00 0.00 3.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.94 0.00 601 P 0.00 4.06 0.00 1.89 1.59 0.00 3.80 0.00 0.00 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 2.00 0.00 602 Y 8.01 3.98 0.00 3.24 3.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 603 S 7.46 5.05 0.00 3.89 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 604 P 0.00 4.50 0.00 2.29 2.22 0.00 3.84 0.00 0.00 4.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.24 2.23 0.00 605 D 8.39 4.74 0.00 2.71 2.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 606 L 8.06 4.82 0.00 2.13 2.08 1.27 1.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 607 L 7.84 4.41 0.00 1.70 1.56 1.04 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.20 0.00 0.00 0.00 0.00 0.00 0.00 608 P 0.00 2.97 0.00 2.08 2.17 0.00 3.48 0.00 0.00 4.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 2.07 0.00 609 T 8.02 4.17 4.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.00 0.00 610 N 7.95 4.41 0.00 3.10 2.97 0.00 0.00 6.74 7.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 611 Y 7.57 4.21 0.00 3.10 3.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 612 H 8.74 4.84 0.00 3.14 3.20 0.00 5.78 0.00 0.00 0.00 0.00 6.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 613 V 7.26 3.66 1.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 0.00 0.00 -0.04 0.00 0.00 614 F 8.75 4.61 0.00 3.24 2.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 615 K 7.62 3.97 0.00 1.95 2.09 0.00 1.67 0.00 0.00 2.01 0.00 0.00 2.93 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.36 1.49 7.81 616 H 7.99 4.48 0.00 3.61 3.59 0.00 5.70 0.00 0.00 0.00 0.00 6.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 617 L 7.56 3.23 0.00 1.62 1.61 -0.84 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.00 0.00 0.00 0.00 0.00 0.00 618 N 7.86 4.52 0.00 2.95 2.88 0.00 0.00 7.12 8.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 619 N 7.50 4.75 0.00 2.97 2.97 0.00 0.00 6.69 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 620 F 8.57 4.85 0.00 3.03 3.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 621 L 8.13 4.22 0.00 1.72 1.79 0.97 1.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 622 Q 7.42 4.05 0.00 2.24 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.73 0.00 0.00 0.00 0.00 0.00 2.47 2.30 0.00 623 G 10.22 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 624 K 7.30 4.44 0.00 1.58 1.11 0.00 1.39 0.00 0.00 1.53 0.00 0.00 2.57 0.00 0.00 2.61 0.00 0.00 0.00 0.00 1.18 1.47 7.81 625 R 7.96 4.69 0.00 1.87 1.53 0.00 3.31 0.00 0.00 3.21 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 1.56 0.00 626 F 8.82 4.92 0.00 2.99 3.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 627 H 8.61 4.86 0.00 3.09 3.21 0.00 5.74 0.00 0.00 0.00 0.00 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 628 N 7.89 4.75 0.00 2.86 2.88 0.00 0.00 5.75 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 629 Q 8.96 4.46 0.00 2.31 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.11 6.87 0.00 0.00 0.00 0.00 0.00 2.56 2.19 0.00 630 Q 8.20 3.86 0.00 2.19 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.70 0.00 0.00 0.00 0.00 0.00 2.43 2.46 0.00 631 D 7.84 4.32 0.00 3.09 2.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 632 A 7.88 2.58 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 633 E 7.80 3.17 0.00 1.82 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 2.02 0.00 634 N 8.36 4.36 0.00 2.96 2.95 0.00 0.00 7.01 8.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 635 A 8.54 4.15 1.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 636 F 8.40 3.86 0.00 3.24 3.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 637 Q 8.50 4.04 0.00 2.54 2.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 6.54 0.00 0.00 0.00 0.00 0.00 2.63 2.69 0.00 638 E 8.08 3.98 0.00 2.16 2.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.61 2.46 0.00 639 F 7.92 3.64 0.00 1.67 2.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 640 V 7.44 3.20 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.78 0.00 0.00 641 E 7.56 4.19 0.00 1.98 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.66 0.00 642 S 7.22 4.48 0.00 3.79 3.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 643 Q 6.95 3.96 0.00 1.69 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.45 6.97 0.00 0.00 0.00 0.00 0.00 1.30 1.16 0.00 644 S 8.06 4.52 0.00 3.98 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 645 T 8.56 4.28 4.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 646 D 8.06 4.87 0.00 2.76 2.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 647 F 8.38 4.15 0.00 2.75 2.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 648 Y 7.82 4.26 0.00 3.56 3.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 649 W 8.33 4.43 0.00 3.74 3.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 650 T 8.06 4.33 4.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 651 G 7.69 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 652 I 7.04 3.89 1.80 0.00 0.00 0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.75 0.64 0.00 0.00 653 N 7.75 4.32 0.00 1.44 2.09 0.00 0.00 6.86 7.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 654 Q 8.34 4.37 0.00 2.20 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.15 6.77 0.00 0.00 0.00 0.00 0.00 2.11 2.21 0.00 655 L 7.65 3.45 0.00 0.95 0.13 0.79 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 656 I 7.05 3.51 1.70 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.40 0.92 0.00 0.00 657 S 7.80 4.01 0.00 3.95 4.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 658 R 7.34 3.87 0.00 1.67 1.96 0.00 2.21 0.00 0.00 2.25 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 1.54 0.00 659 W 8.36 4.31 0.00 3.49 2.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 660 Q 8.29 3.88 0.00 2.12 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.43 6.74 0.00 0.00 0.00 0.00 0.00 2.33 2.58 0.00 661 K 7.50 3.60 0.00 0.79 1.38 0.00 1.64 0.00 0.00 1.60 0.00 0.00 2.90 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.32 1.53 7.81 662 C 7.12 4.03 0.00 2.95 3.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 663 V 7.37 3.89 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.00 0.00 0.35 0.00 0.00 664 D 8.65 4.47 0.00 2.75 2.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 665 C 8.09 4.70 0.00 3.06 2.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 666 N 9.58 3.75 0.00 2.76 2.69 0.00 0.00 7.03 8.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 667 G 9.75 4.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 668 S 7.27 4.74 0.00 4.03 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 669 Y 7.98 4.39 0.00 3.03 2.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 670 F 7.56 5.03 0.00 3.15 3.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 671 D 7.67 4.15 0.00 2.69 2.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.