NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 576 K 4.2801 8.4145 122.1381 54.7114 34.3972 177.9167 *577 L 4.2812 7.6048 122.6738 52.9894 38.5344 175.5314 578 E 4.7449 7.8567 118.9856 55.2733 33.7040 177.9158 579 D 4.6219 8.0976 115.1379 55.8131 40.3606 177.7478 580 V 3.7463 7.8203 120.3107 64.7127 32.3623 176.9192 581 V 4.1774 7.5744 122.4022 63.5404 31.8757 176.1962 582 I 4.5876 8.5768 127.5973 58.2340 38.4429 172.9208 583 D 4.3134 8.6578 125.4453 53.7385 41.4075 176.7363 584 R 4.0560 8.9080 127.9947 59.4095 30.0168 177.2746 585 N 4.6065 8.1331 112.5735 53.9393 38.1764 175.7728 586 L 4.1625 8.3906 119.6013 55.9992 41.8898 175.7971 587 L 5.2521 7.4927 121.2911 53.1255 44.7112 175.5850 588 I 4.6418 8.8517 126.2001 59.5761 40.6397 174.5547 589 L 4.8130 8.7007 126.4770 53.3985 43.1794 176.9239 590 G 4.3052 9.0092 110.6032 45.6554 0.0000 173.1997 591 K 4.3802 9.4715 123.0209 56.4273 33.5444 176.7493 592 I 4.2520 8.2354 122.9028 61.5113 37.5860 176.0329 593 L 4.6335 9.5724 124.9934 53.8629 42.9153 176.8219 594 G 4.4286 7.1831 110.5994 46.3614 0.0000 171.4057 595 E 5.1080 8.3904 122.1323 55.3294 33.5249 176.0183 *597 E 4.3155 8.9412 118.5966 56.6583 31.3458 178.0538 *598 F 4.1661 7.5639 116.6187 58.1269 39.2507 180.3405 599 G 4.7956 7.7964 113.8587 44.2532 0.0000 171.8602 600 S 5.0441 8.8825 117.5400 56.8868 67.0065 173.8643 601 V 4.6346 8.8455 123.3304 60.6870 33.4019 174.7536 602 M 5.3582 8.9105 123.3945 53.1846 36.1449 174.8204 603 E 4.5180 8.7118 119.8015 56.8129 31.6555 175.8745 604 G 4.3467 8.4601 107.6056 46.0467 0.0000 171.1457 605 N 5.6042 9.2294 117.1626 51.1383 41.7945 173.8134 606 L 5.0771 8.7250 127.6563 53.8197 44.5088 175.9449 607 K 4.6555 9.1289 130.4824 54.7217 33.0338 173.0105 608 Q 4.7667 8.3595 124.6238 53.8977 32.0514 176.9141 609 E 3.9797 8.9285 113.6503 59.7828 29.8056 173.9525 610 D 4.4829 8.0827 118.4613 55.6787 41.0382 177.1202 611 G 4.1540 7.8513 106.0405 45.6158 0.0000 174.2358 612 T 4.0872 7.5607 108.4532 61.6719 69.5706 173.0710 613 S 5.2369 8.2637 118.2390 56.9829 65.5009 173.2413 614 L 4.7951 8.6355 124.3581 52.8672 45.3354 175.4399 615 K 4.6368 8.6316 127.2308 56.6734 33.4405 175.9037 616 V 5.2102 8.8174 119.2034 59.6884 36.7502 173.9428 617 A 5.2742 9.6060 124.7393 50.2519 21.9289 175.7081 618 V 4.7506 9.3530 122.9783 61.1562 34.1913 174.3746 619 K 4.8395 8.8409 128.7016 55.2696 33.8941 175.8241 620 T 5.1863 8.3849 115.5449 60.4026 71.4887 173.5276 621 M 5.0436 8.2528 123.1284 55.0845 34.2656 174.6661 622 K 4.5200 8.4254 120.1656 53.6011 35.8026 172.2778 623 L 4.2551 8.0327 120.6182 54.0489 42.1526 177.6478 *631 I 4.2872 8.2299 117.8055 63.4915 39.2427 178.8063 632 E 3.9852 8.4183 119.4540 61.3893 29.4825 181.5458 633 E 4.0879 8.3841 120.0156 59.3298 29.3764 178.5950 634 F 4.2788 8.3578 120.1606 61.5203 39.4499 176.9780 635 L 3.6818 7.9502 118.4083 57.8911 41.3716 179.6953 636 S 4.0617 7.6342 113.8882 61.4227 62.6594 176.4059 637 E 3.8273 7.7554 121.1212 59.5964 29.2307 179.3354 638 A 3.8368 7.5289 119.6755 54.8979 18.0948 179.3880 639 A 3.7741 7.4929 118.4932 55.8067 18.6755 178.8109 640 C 3.7307 8.3434 117.5441 62.3449 31.4545 175.3833 641 M 2.6093 7.9335 120.0787 58.1979 31.5716 178.8587 642 K 4.0664 7.9675 120.5990 60.4001 32.2064 178.5392 643 D 4.4756 8.4022 121.2002 56.3467 40.0581 180.8775 644 F 4.8832 7.4707 117.3858 58.5908 39.2355 175.2492 645 S 4.3563 9.3808 120.4613 57.6161 63.6506 172.2727 646 H 4.2797 7.9309 124.8995 54.1019 32.2394 172.9031 647 P 4.3344 0.0000 0.0000 64.9700 31.6032 176.6342 648 N 5.0805 8.2299 115.0082 51.9444 38.9355 173.5253 649 V 4.8231 7.4363 118.2082 60.6921 34.1906 175.3551 650 I 3.9238 8.6831 128.2114 61.2537 38.8513 174.8876 651 R 4.6346 8.3774 128.2371 54.3014 31.2554 175.4909 652 L 4.1740 8.7076 129.2319 55.1917 42.6572 176.5066 653 L 4.2470 9.4261 126.5800 54.6068 42.4033 177.0170 654 G 4.1905 6.8329 105.9536 44.8139 0.0000 170.8736 655 V 5.0606 7.7656 111.8170 59.7283 35.6395 175.2809 656 C 5.1687 9.2399 120.7992 58.2001 31.9156 173.2797 657 I 4.8065 8.0734 120.3034 59.9846 40.1942 174.8686 658 E 4.3255 8.9362 130.1373 55.5583 30.4397 177.8381 659 M 4.2187 8.4483 126.5260 54.0013 29.8766 171.0148 *667 P 4.5475 0.0000 0.0000 63.0720 33.8734 177.2548 668 M 5.0918 9.2271 123.9292 53.4808 35.8651 175.1838 669 V 4.3566 8.7747 117.4359 60.9517 33.7643 175.1355 670 I 4.9751 8.8491 125.4690 59.6974 39.3751 174.7983 671 L 5.2597 8.7981 126.3771 51.6839 46.1209 174.3100 672 P 4.6052 0.0000 0.0000 63.2333 31.7587 175.6639 673 F 4.3851 8.8661 125.9099 58.3785 40.4833 174.5231 674 M 4.2906 7.6380 125.5087 52.9848 32.9207 176.6775 675 K 3.6445 7.7056 124.5549 59.7061 32.8728 178.2126 676 Y 4.4791 7.4874 115.3335 58.5642 38.7802 177.1675 677 G 3.8103 7.8109 108.7038 45.3651 0.0000 172.2066 678 D 5.0353 8.2702 119.0693 52.4292 42.2522 176.9375 679 L 3.7783 8.9043 123.8577 58.5106 42.1342 179.1357 680 H 4.1725 8.1832 117.6630 59.7615 29.9641 177.3350 681 T 3.6853 8.0944 117.0166 66.0022 68.1468 176.3259 682 Y 4.0358 7.5487 121.8480 60.3656 38.6298 177.3679 683 L 4.0366 7.8683 118.9160 57.7757 42.0132 179.1619 684 L 4.0434 7.5153 118.2219 58.2152 41.5241 179.0162 685 Y 4.4753 7.6617 116.7502 61.3748 37.6321 178.9160 686 S 4.8767 7.8156 114.3934 59.8257 63.1344 175.5299 687 R 4.3467 7.9790 120.8887 55.4459 30.5662 175.7588 688 L 4.7911 7.3888 119.9075 52.3175 44.3378 176.1190 689 E 4.2776 8.5173 121.3819 57.5527 30.1415 177.5076 690 T 3.6739 8.6233 114.2413 62.8173 68.7788 172.9592 691 G 3.7530 7.2594 108.9867 43.5819 0.0000 170.8816 692 P 3.9814 0.0000 0.0000 62.4275 31.7883 177.2108 693 K 4.0981 8.5466 123.6338 54.5020 32.0769 173.9629 694 H 3.9755 8.7741 117.7702 57.2472 29.6128 175.0714 695 I 3.7671 8.1574 128.7274 60.5814 37.1516 175.0722 696 P 4.5806 0.0000 0.0000 61.6095 33.5724 176.7012 697 L 3.8562 8.3904 119.1869 58.6717 41.8258 178.6423 698 Q 3.9404 8.1412 117.1518 59.6927 28.6370 179.4229 699 T 3.6541 7.6448 115.8318 66.2648 68.4049 176.7841 700 L 3.9966 7.6630 120.9493 57.6334 41.6206 179.6232 701 L 3.9931 8.1161 119.1171 57.6844 41.5738 179.1384 702 K 3.8575 7.9095 119.5522 59.7084 31.8477 178.3828 703 F 4.5896 8.0615 117.7380 61.2770 38.9221 177.6996 704 M 4.3335 8.1054 117.9605 58.3377 31.7212 178.7024 705 V 3.6437 8.4543 118.7991 66.3536 31.6088 177.4191 706 D 4.4789 8.3405 118.4612 57.9195 40.6916 179.5971 707 I 3.7523 7.7857 119.6532 64.0789 37.1431 178.1552 708 A 3.5323 8.5504 122.0084 55.1352 18.2113 179.5519 709 L 3.9596 8.5946 117.7119 57.9802 41.6155 179.9071 710 G 3.5401 8.2369 105.8269 48.3260 0.0000 175.5799 711 M 3.6728 7.9697 121.3389 57.2871 31.6397 178.2680 712 E 3.8758 8.1478 120.1026 59.5441 29.9179 178.0978 713 Y 4.1478 7.7328 119.2010 60.9418 38.7741 178.3963 714 L 3.5872 7.5405 119.5990 57.6500 41.7572 179.2826 715 S 4.2613 8.3344 113.5178 61.5336 61.9890 176.1429 716 N 4.3525 7.5822 118.0406 56.0747 38.4330 176.7542 717 R 3.9872 7.4048 116.1610 56.0564 30.3796 175.5126 718 N 4.2757 7.6148 113.1486 55.0234 36.7636 173.6862 719 F 4.6903 8.5215 119.4875 56.4719 40.9136 174.5750 720 L 4.5214 7.3217 127.9006 53.3931 42.2592 175.9092 721 H 4.1789 9.4283 125.0072 59.3327 30.0193 177.2678 722 R 3.7605 9.4206 114.7103 56.4327 28.3056 176.9050 723 D 4.6433 7.7389 116.4018 52.3630 41.3235 175.0387 724 L 4.1195 7.9938 120.3938 54.4866 43.4556 175.0234 725 A 4.9671 8.0885 125.0971 52.1526 21.4985 176.9474 726 A 4.1658 8.7549 122.9731 54.8960 18.5309 180.1475 727 R 4.2978 7.8290 110.6245 58.0820 30.1104 176.6412 728 N 4.9402 8.0527 116.4866 53.1618 40.0711 173.5961 729 C 5.3181 7.9943 116.8359 58.2706 31.5970 173.1973 730 M 5.0362 8.7982 122.3374 53.6261 35.0204 174.6058 731 L 4.9668 8.1389 121.2154 53.1692 43.3580 177.3462 732 R 4.2444 9.0649 123.3973 55.5454 30.8407 177.4535 733 D 4.3295 8.6563 119.0907 56.9012 40.8178 177.3839 734 D 4.8456 8.0721 116.8917 53.0336 39.5814 176.3827 735 M 3.1589 8.4269 116.4122 56.9163 30.3303 177.0675 736 T 4.3089 8.3542 116.5817 63.7220 70.0872 173.6258 737 V 4.8058 10.0602 126.4968 61.7469 33.6614 174.4474 738 C 5.2201 8.6174 120.9753 56.3368 33.6400 172.9795 739 V 4.3849 8.4917 120.0895 62.5797 32.5354 174.8040 740 A 4.2090 8.2624 127.6236 50.4711 23.1643 175.9377 741 D 4.2855 8.1968 114.6273 54.8579 38.4975 174.4544 742 F 4.0572 6.1513 113.3359 57.9976 39.6040 174.8958 743 G 3.8087 9.2421 113.9762 45.9478 0.0000 175.6175 744 L 3.6428 9.8910 117.3236 56.2674 38.3701 172.7674 745 S 3.7950 7.8147 118.5027 59.4530 62.2568 172.3048 *763 P 4.4363 0.0000 0.0000 62.0521 32.9345 178.0465 764 V 3.6078 8.0607 120.6893 66.5870 31.2915 177.4788 765 K 4.3567 8.3456 115.4253 57.2000 31.9179 177.0631 766 W 4.7685 8.6988 118.2728 56.5280 30.6000 176.1627 767 I 4.1469 7.6096 119.5870 60.3800 37.6279 176.3077 768 A 2.0000 7.9444 126.1186 50.3954 20.2849 178.5223 769 I 3.4968 6.4609 117.1365 64.4514 37.2923 178.2875 770 E 4.0679 7.7944 119.0675 58.8140 29.5783 179.0383 771 S 4.4002 7.6696 117.0734 60.4575 62.7800 176.0871 772 L 3.7808 7.6679 122.0829 58.3955 41.9324 178.5376 773 A 3.6826 8.2625 122.3828 54.5872 18.5172 179.0120 774 D 4.6391 8.9339 120.7791 55.3023 41.0023 180.5356 775 R 4.4752 7.8378 115.2556 56.7920 29.3961 182.4323 776 V 3.6556 7.4849 115.1190 64.4459 31.7649 174.2666 777 Y 4.5555 8.3834 126.7183 56.3728 41.2458 173.7618 778 T 4.8505 8.5335 117.1050 58.8082 72.1968 174.9144 779 S 4.4437 8.6180 115.9308 61.3603 62.7371 176.5717 780 K 3.9767 7.8475 122.4872 59.3674 31.7409 179.3378 781 S 4.0698 8.4095 116.0906 61.3309 62.5061 176.3300 782 D 4.7221 8.1144 121.3606 57.5527 40.8273 178.6458 783 V 3.5331 8.0190 118.7583 65.5541 31.3959 178.0460 784 W 4.3657 8.4869 128.9048 59.9532 30.6750 177.7582 785 A 4.6847 8.4547 120.7766 55.5065 17.8272 179.2788 786 F 4.5923 9.3924 119.5957 61.4632 39.5314 177.3909 787 G 3.3360 8.0925 104.8635 47.8768 0.0000 175.5324 788 V 3.7209 8.1278 120.6656 66.0961 31.4734 178.2518 789 T 4.4332 8.2678 115.2719 66.9935 68.3379 176.3419 790 M 3.9134 8.1982 121.0652 58.2436 31.9291 178.5022 791 W 4.1978 8.2586 128.0349 60.7419 30.7990 177.4589 792 E 4.0969 8.8234 118.5606 59.8678 28.9654 179.7498 793 I 3.7558 7.8724 119.2005 64.4068 37.0351 178.2670 794 A 3.9904 8.2222 120.9746 54.9497 18.2619 178.8764 795 T 3.8629 7.6961 105.6943 60.8359 69.6639 174.7764 796 R 3.7129 8.7775 119.9147 57.8904 27.9533 176.6837 797 G 4.1491 8.3560 103.0680 45.8606 0.0000 174.3469 798 M 4.3339 7.4700 118.4638 54.5923 32.5508 176.8055 799 T 4.1880 8.5163 119.5732 62.9944 69.2238 172.8085 800 P 3.2887 0.0000 0.0000 63.5803 32.6619 175.5206 801 Y 3.3537 7.0853 116.9024 58.2407 34.6317 168.3330 802 P 4.4824 0.0000 0.0000 64.0754 32.6033 176.3099 803 G 3.9595 9.0476 109.0318 45.1444 0.0000 173.4009 804 V 3.9337 6.9191 118.7899 60.9420 31.8359 175.7095 805 Q 4.1806 8.7724 127.2804 55.5266 29.6469 177.1838 806 N 4.2510 8.9843 118.5012 57.0725 38.4089 177.3917 807 H 4.3123 8.1843 113.6226 58.0278 28.8784 176.2796 808 E 4.2529 7.7171 120.0948 57.5425 29.5820 178.0530 809 M 3.8732 7.7952 119.8446 58.5138 31.9916 177.8941 810 Y 4.1525 7.9358 118.9792 60.9646 38.9609 177.6696 811 D 4.3145 8.0703 119.2034 57.0125 40.4940 178.0010 812 Y 4.0569 8.0535 120.4164 60.6267 38.7404 178.0468 813 L 4.0490 8.0471 119.9825 57.6363 41.5456 178.8624 814 L 3.6880 7.7445 119.6123 58.4006 41.7744 177.7450 815 H 4.6431 7.6031 113.9446 55.5356 28.9357 176.0805 816 G 3.8362 8.2740 108.0655 46.2061 0.0000 174.0548 817 H 4.4077 7.2228 115.4967 54.9266 29.3029 174.7034 818 R 4.6605 8.0465 120.4612 53.6443 33.9286 175.0300 819 L 3.4963 7.2408 118.4657 54.9077 41.7408 177.8118 820 K 4.4539 8.2577 121.8509 55.4830 33.1384 176.5514 821 Q 3.6945 8.0689 122.5280 55.0487 29.0083 174.4777 822 P 4.3088 0.0000 0.0000 62.2703 31.7270 176.0643 823 E 3.9149 8.3402 119.8580 58.8706 29.7392 178.5216 824 D 4.9657 7.5588 118.3273 53.9967 41.8524 176.3590 825 C 4.4305 7.4045 115.8684 58.5528 29.4101 174.8100 826 L 4.0115 8.5213 124.0298 55.2710 42.4863 177.8497 827 D 4.5076 8.9565 123.5791 57.8074 40.7940 178.9601 828 E 4.0133 8.2467 118.1933 59.5820 29.5688 179.0549 829 L 3.9603 7.9299 119.5091 58.3997 42.1070 178.2381 830 Y 4.2069 8.1839 119.4481 60.6307 38.7608 177.5335 831 E 3.7597 8.9868 120.2559 59.4860 29.3579 179.4521 832 I 3.6117 7.4035 118.6255 64.5362 37.5168 178.1148 833 M 3.6522 7.6692 117.7816 58.2130 30.9030 177.8710 834 Y 3.0913 7.3739 120.9092 60.0427 38.4731 178.2099 835 S 3.9624 7.8416 115.0179 61.6125 62.8237 176.3017 836 C 4.0412 7.2513 119.8449 61.0345 27.3574 174.7401 837 W 3.8025 6.5881 119.8287 55.7350 29.1230 176.2699 838 R 4.0726 7.1993 116.0151 56.3633 30.1750 177.4077 839 T 4.0926 8.6122 118.2916 66.7125 68.8877 174.5920 840 D 4.6024 8.0114 121.8452 52.5821 42.0917 174.6090 841 P 4.3169 0.0000 0.0000 66.0584 31.2112 178.4135 842 L 4.0465 8.0687 117.3909 57.5187 41.7509 178.1393 843 D 4.4769 7.9890 117.9778 56.8462 40.9986 177.5011 844 R 4.0750 7.5188 117.5879 55.3615 30.4693 174.7984 845 P 4.4043 0.0000 0.0000 62.7465 32.2372 176.2529 846 T 4.2695 7.9119 109.4290 60.5698 71.5669 175.6066 847 F 4.0922 8.4652 120.3746 60.8290 38.4145 178.1178 848 S 4.4611 8.0850 114.7289 60.7685 62.6102 176.5833 849 V 3.6212 7.5711 121.4949 65.6398 31.2228 178.1361 850 L 4.0480 8.0265 118.9176 57.7414 41.5525 179.2101 851 R 3.9206 8.3793 119.1062 59.5991 30.0019 178.3323 852 L 4.1851 7.7041 119.2605 58.1034 42.0165 178.9547 853 Q 4.0117 7.8187 116.9320 58.9160 28.5999 178.6756 854 L 4.0515 7.9797 120.0027 57.8067 41.6582 179.4288 855 E 3.9664 8.2591 118.5790 59.4066 29.5458 179.4146 856 K 4.0264 8.2754 119.6291 59.1319 31.9823 178.7278 857 L 3.9844 7.6806 120.3474 57.8428 41.9952 178.2783 858 L 4.0886 8.1829 120.5357 58.1695 41.7983 178.6144 859 E 3.9794 7.9124 117.4456 59.8320 29.5209 179.4122 860 S 4.2308 7.6684 113.2043 60.4385 63.1965 175.2706 861 L 4.2033 6.8914 120.4394 53.4946 41.9934 175.0188 862 P 4.4241 0.0000 0.0000 62.5409 32.0591 176.1597 863 D 4.4614 8.4180 117.7222 54.6799 41.1736 175.8937 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 576 K 8.41 4.28 0.00 1.79 1.75 0.00 1.77 0.00 0.00 1.70 0.00 0.00 2.91 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.26 1.01 7.81 *577 L 7.60 4.28 0.00 1.74 1.52 0.92 0.39 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 0.00 578 E 7.86 4.74 0.00 1.84 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 0.00 2.19 1.82 0.00 579 D 8.10 4.62 0.00 2.74 2.81 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 0.00 580 V 7.82 3.75 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.63 0.00 0.00 0.86 0.00 0.00 581 V 7.57 4.18 2.23 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 0.77 0.00 0.00 0.97 0.00 0.00 582 I 8.58 4.59 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.92 0.91 0.00 0.00 583 D 8.66 4.31 0.00 2.67 2.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 584 R 8.91 4.06 0.00 1.93 1.95 0.00 3.28 0.00 0.00 3.40 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.72 0.00 585 N 8.13 4.61 0.00 2.87 2.92 0.00 0.00 6.05 7.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 586 L 8.39 4.16 0.00 1.86 1.75 0.92 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 587 L 7.49 5.25 0.00 1.54 1.72 0.96 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 588 I 8.85 4.64 1.85 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.76 0.89 0.00 0.00 589 L 8.70 4.81 0.00 1.51 1.57 0.92 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 590 G 9.01 4.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 9.47 4.38 0.00 1.76 1.74 0.00 1.78 0.00 0.00 1.65 0.00 0.00 2.79 0.00 0.00 2.67 0.00 0.00 0.00 0.00 1.46 1.30 7.81 592 I 8.24 4.25 1.88 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 790 M 8.20 3.91 0.00 1.89 2.10 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 2.06 0.00 791 W 8.26 4.20 0.00 3.69 3.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 792 E 8.82 4.10 0.00 2.57 2.23 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 2.73 2.92 0.00 793 I 7.87 3.76 2.12 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.74 1.13 0.00 0.00 794 A 8.22 3.99 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 0.00 795 T 7.70 3.86 3.72 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 -0.31 0.00 0.00 796 R 8.78 3.71 0.00 1.94 2.02 0.00 3.07 0.00 0.00 3.18 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.50 0.00 797 G 8.36 4.15 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 0.00 0.00 0.00 798 M 7.47 4.33 0.00 2.19 1.67 0.00 0.00 0.00 0.00 0.00 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.48 0.00 799 T 8.52 4.19 4.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 800 P 0.00 3.29 0.00 1.45 0.84 0.00 3.57 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.49 1.67 0.00 801 Y 7.09 3.35 0.00 2.96 2.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 802 P 0.00 4.48 0.00 2.22 2.13 0.00 3.73 0.00 0.00 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.12 0.00 803 G 9.05 3.96 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 0.00 0.00 0.00 804 V 6.92 3.93 1.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.00 0.00 0.08 0.00 0.00 805 Q 8.77 4.18 0.00 2.14 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.27 6.51 0.00 0.00 0.00 0.00 0.00 2.37 2.29 0.00 806 N 8.98 4.25 0.00 2.75 2.91 0.00 0.00 6.64 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 0.00 807 H 8.18 4.31 0.00 3.28 3.45 0.00 5.71 0.00 0.00 0.00 0.00 7.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 808 E 7.72 4.25 0.00 2.04 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.20 1.93 0.00 809 M 7.80 3.87 0.00 1.90 2.20 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.44 2.63 0.00 810 Y 7.94 4.15 0.00 2.93 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 0.00 811 D 8.07 4.31 0.00 2.83 2.72 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 0.00 812 Y 8.05 4.06 0.00 3.02 2.98 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 0.00 813 L 8.05 4.05 0.00 1.80 1.70 0.91 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 814 L 7.74 3.69 0.00 1.20 1.50 0.48 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 815 H 7.60 4.64 0.00 3.00 3.22 0.00 5.97 0.00 0.00 0.00 0.00 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 816 G 8.27 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 817 H 7.22 4.41 0.00 2.20 2.36 0.00 5.60 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 0.00 818 R 8.05 4.66 0.00 1.92 1.71 0.00 2.99 0.00 0.00 3.07 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.20 0.00 819 L 7.24 3.50 0.00 0.55 0.51 -0.56 -1.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 820 K 8.26 4.45 0.00 1.87 1.79 0.00 1.83 0.00 0.00 1.69 0.00 0.00 3.01 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.52 1.51 7.81 821 Q 8.07 3.69 0.00 0.93 1.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 7.01 0.00 0.00 0.00 0.00 0.00 2.08 1.99 0.00 822 P 0.00 4.31 0.00 2.10 1.71 0.00 3.70 0.00 0.00 4.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 1.63 0.00 823 E 8.34 3.91 0.00 1.86 1.88 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 2.27 2.37 0.00 824 D 7.56 4.97 0.00 2.66 2.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 825 C 7.40 4.43 0.00 3.12 2.89 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 0.00 0.00 0.00 826 L 8.52 4.01 0.00 1.70 1.83 0.93 1.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 827 D 8.96 4.51 0.00 2.78 2.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 828 E 8.25 4.01 0.00 2.06 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.41 2.45 0.00 829 L 7.93 3.96 0.00 1.78 1.90 0.94 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 830 Y 8.18 4.21 0.00 3.14 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 0.00 831 E 8.99 3.76 0.00 2.16 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.27 2.50 0.00 832 I 7.40 3.61 1.98 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.64 0.89 0.00 0.00 833 M 7.67 3.65 0.00 2.07 1.88 0.00 0.00 0.00 0.00 0.00 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.74 0.00 834 Y 7.37 3.09 0.00 2.42 2.70 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 0.00 0.00 0.00 0.00 835 S 7.84 3.96 0.00 3.98 4.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 836 C 7.25 4.04 0.00 2.02 2.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 837 W 6.59 3.80 0.00 2.56 1.74 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 0.00 838 R 7.20 4.07 0.00 1.82 1.87 0.00 3.23 0.00 0.00 3.21 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.50 0.00 839 T 8.61 4.09 4.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 840 D 8.01 4.60 0.00 2.77 2.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 841 P 0.00 4.32 0.00 2.24 2.31 0.00 3.76 0.00 0.00 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.00 0.00 842 L 8.07 4.05 0.00 1.84 1.77 1.02 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 843 D 7.99 4.48 0.00 2.84 2.72 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 0.00 844 R 7.52 4.08 0.00 1.95 1.79 0.00 3.23 0.00 0.00 3.52 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.59 0.00 845 P 0.00 4.40 0.00 2.09 2.00 0.00 3.74 0.00 0.00 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 1.85 0.00 846 T 7.91 4.27 4.25 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 0.00 0.00 1.19 0.00 0.00 847 F 8.47 4.09 0.00 3.07 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 848 S 8.08 4.46 0.00 4.06 4.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 849 V 7.57 3.62 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.92 0.00 0.00 850 L 8.03 4.05 0.00 1.95 1.81 0.82 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 851 R 8.38 3.92 0.00 1.97 1.97 0.00 3.42 0.00 0.00 3.22 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.81 0.00 852 L 7.70 4.19 0.00 1.84 1.66 0.93 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 853 Q 7.82 4.01 0.00 2.36 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.58 0.00 0.00 0.00 0.00 0.00 2.38 2.56 0.00 854 L 7.98 4.05 0.00 1.94 1.79 1.20 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 855 E 8.26 3.97 0.00 2.21 2.02 0.00 0.00 0.00 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 2.57 0.00 856 K 8.28 4.03 0.00 1.94 1.87 0.00 1.52 0.00 0.00 1.58 0.00 0.00 2.99 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.44 1.49 7.81 857 L 7.68 3.98 0.00 1.84 1.86 0.93 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 858 L 8.18 4.09 0.00 1.94 1.84 0.92 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 859 E 7.91 3.98 0.00 2.23 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.55 0.00 860 S 7.67 4.23 0.00 4.02 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 0.00 861 L 6.89 4.20 0.00 1.71 1.59 0.91 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 862 P 0.00 4.42 0.00 2.03 2.00 0.00 3.66 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.07 0.00 863 D 8.42 4.46 0.00 2.63 2.53 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 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.