NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4184 8.3049 120.3483 54.7734 33.4089 175.2812 2 K 3.9373 8.4928 125.4355 54.7893 33.0457 175.4346 3 T 4.2324 8.0767 112.2133 60.3880 70.7869 173.2986 4 P 4.2693 0.0000 0.0000 66.2686 30.6652 178.3436 5 E 4.1231 7.5563 116.4394 59.0982 29.7738 178.4172 6 D 4.4635 7.8316 118.3798 55.4941 41.3432 176.7482 7 C 4.2112 7.1440 116.3419 60.3493 28.5041 173.6853 8 T 4.3831 8.5256 112.7778 61.0558 69.1494 174.3280 9 G 3.9561 7.1930 107.9654 43.5623 0.0000 174.0201 10 L 4.0163 8.0374 119.0333 57.4467 41.4601 179.6671 11 A 3.9868 7.9326 120.5127 55.1812 18.3188 179.1351 12 D 4.3026 8.0386 116.8208 57.5859 40.8980 178.8244 13 I 3.6865 7.4367 120.2403 64.5455 37.0652 178.6485 14 R 3.9125 8.3882 119.0055 59.4700 29.8536 179.0786 15 E 3.9388 8.3394 118.0494 59.1537 29.3643 179.2602 16 A 3.9792 8.3372 121.2158 55.4043 18.4480 179.8383 17 I 3.6858 8.0890 118.5684 64.4509 36.9966 178.5270 18 D 4.3369 8.3172 120.2340 57.2742 40.6708 178.7202 19 R 3.8707 8.2986 119.5572 59.4275 30.0953 178.6938 20 I 3.7181 7.9426 119.6422 64.4793 37.0779 178.1042 21 D 4.3561 8.4296 120.1377 57.3710 40.5953 178.6402 22 L 3.9350 8.2000 120.9751 58.2190 41.9496 178.7144 23 D 4.3493 8.1673 118.8358 57.3585 40.6690 178.7866 24 I 3.6785 7.8573 120.2094 64.3564 37.0587 178.4941 25 V 3.5494 7.9002 119.0175 66.3195 31.2887 178.0815 26 Q 3.9743 8.3495 117.5718 58.8427 28.4527 178.6476 27 A 4.0456 8.3611 122.1699 55.2601 18.4135 179.7334 28 L 4.0935 8.3330 117.9893 57.7207 41.4077 180.0121 29 G 3.6209 8.1068 105.3309 47.9935 0.0000 175.7891 30 R 4.0934 8.4810 121.1602 58.5541 30.0576 179.0836 31 R 4.2513 8.2664 118.8549 60.0607 30.1934 178.6582 32 M 4.4927 8.4719 118.0814 58.2496 31.3862 178.3806 33 D 4.3970 7.8659 118.8145 56.9074 40.8587 177.3968 34 Y 4.3454 8.0188 116.1328 59.1010 37.9042 177.8026 35 V 3.4271 7.8986 120.9828 65.5352 31.3773 177.6212 36 K 2.8617 7.1389 117.2305 59.1479 32.2059 178.2017 37 A 4.1524 7.9372 120.1454 55.3141 17.9082 179.2497 38 A 4.2618 8.4141 119.6264 55.4038 18.1791 179.9453 39 S 4.1782 7.7656 111.9003 60.8322 63.2257 174.6999 40 R 4.4018 7.4741 118.1001 55.4378 30.3932 176.9688 41 F 4.8049 7.6679 115.7514 59.3807 46.1869 175.3409 *50 A 4.1521 8.4244 124.8602 51.5959 20.4336 176.7668 51 P 3.8162 0.0000 0.0000 65.2169 31.1329 178.5191 52 E 3.9187 8.1547 117.9945 58.8878 29.3827 178.6243 53 R 3.8566 8.8120 120.1798 59.4300 30.2737 178.5375 54 V 3.5110 7.8195 117.3440 66.0394 31.2804 177.5353 55 A 3.9676 8.0108 119.3275 54.9590 18.1674 179.0249 56 A 4.0983 7.5924 119.0853 54.9976 18.8349 179.7691 57 M 3.6943 8.1105 117.3076 58.4483 32.0932 178.6147 58 L 3.8468 7.6261 119.3100 57.5636 41.9970 178.1337 59 P 4.1597 0.0000 0.0000 65.5160 31.2314 178.0604 60 E 3.4413 7.1619 119.5324 58.9288 29.3501 178.9206 61 R 3.4170 7.3388 117.8383 58.6305 30.1190 178.8223 62 A 3.9576 7.8320 120.8604 55.0926 18.3093 179.9142 63 R 3.8616 7.6391 116.3076 59.1726 29.8286 179.2536 64 W 4.5588 7.8406 118.5196 59.7417 28.9333 178.3444 65 A 4.1200 8.4234 120.9083 55.1418 17.9361 179.0211 66 E 3.9080 8.0728 117.3862 59.7577 29.5569 178.8755 67 E 4.2998 8.3140 115.7981 57.9896 29.4384 177.2847 68 N 4.8980 7.4252 115.7820 52.6201 39.2272 174.7526 69 G 3.9409 8.0685 104.4438 46.4949 0.0000 174.2125 70 L 4.6251 7.9127 118.7667 52.4604 44.3266 176.4830 71 D 4.5761 8.4758 119.1046 53.4620 41.7413 176.1608 72 A 4.0348 8.7758 129.5761 55.1562 18.3798 176.8449 73 P 4.1996 0.0000 0.0000 65.9898 31.4890 178.5152 74 F 4.1362 8.4444 118.6592 61.3907 39.2492 177.3653 75 V 3.6050 7.9206 117.5013 65.7558 31.2827 177.6850 76 E 4.0797 8.8256 119.8796 59.2434 29.5282 179.0059 77 G 3.5814 8.1600 105.8021 47.6482 0.0000 175.6118 78 L 3.7256 7.4795 121.0742 57.7220 41.3635 179.7357 79 F 4.1525 8.0361 116.9472 60.0530 38.7507 177.7139 80 A 3.8796 8.0549 120.9462 54.8597 18.0263 179.4889 81 Q 3.9517 7.9491 118.1532 59.4888 29.2025 178.5533 82 I 3.7641 8.0361 121.1987 64.5104 37.1075 178.5929 83 I 3.8565 8.9103 121.6873 64.7854 36.9431 178.3009 84 H 4.4054 8.4794 117.1810 58.4387 28.3974 177.7495 85 W 3.9671 8.2825 130.2291 60.4446 30.5436 177.4403 86 Y 4.1677 8.4151 119.5874 60.7837 38.3339 178.0367 87 I 3.9207 8.2475 120.4856 64.5576 37.2890 178.2137 88 A 3.9275 7.9888 121.4461 55.2203 18.1037 179.2828 89 E 3.7505 8.3289 118.0744 59.1938 29.6350 178.9832 90 Q 3.9007 7.9285 118.2511 59.1854 28.8765 178.9295 91 I 3.9244 7.6643 120.4964 64.3614 36.8888 178.5255 92 K 3.9813 7.9513 119.6714 59.6698 32.1383 178.0858 93 Y 4.0989 8.5474 119.2782 59.9479 38.7253 177.0475 94 W 4.9634 8.6283 129.4306 60.4424 31.8489 177.6983 95 R 3.8307 7.5792 116.9242 54.9995 27.3286 176.0167 96 Q 3.8678 7.5398 122.0103 56.6283 28.7256 177.8992 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 1 M 8.30 4.42 0.00 1.99 2.04 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.57 0.00 2 K 8.49 3.94 0.00 1.86 1.73 0.00 1.89 0.00 0.00 1.88 0.00 0.00 2.99 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.44 1.49 7.81 3 T 8.08 4.23 4.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 4 P 0.00 4.27 0.00 2.28 2.37 0.00 3.69 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 2.08 2.04 0.00 5 E 7.56 4.12 0.00 2.12 2.12 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 2.30 2.34 0.00 6 D 7.83 4.46 0.00 2.95 2.77 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 0.00 0.00 0.00 0.00 7 C 7.14 4.21 0.00 3.15 2.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 T 8.53 4.38 4.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.00 0.00 9 G 7.19 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 10 L 8.04 4.02 0.00 1.74 1.73 0.92 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 11 A 7.93 3.99 1.31 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 12 D 8.04 4.30 0.00 2.87 2.73 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 13 I 7.44 3.69 2.02 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 1.75 0.99 0.91 0.00 0.00 14 R 8.39 3.91 0.00 1.99 1.97 0.00 3.26 0.00 0.00 3.16 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.75 0.00 15 E 8.34 3.94 0.00 2.14 1.99 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 2.33 2.61 0.00 16 A 8.34 3.98 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 I 8.09 3.69 2.00 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 1.52 0.78 0.91 0.00 0.00 18 D 8.32 4.34 0.00 2.84 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 19 R 8.30 3.87 0.00 1.96 2.09 0.00 3.14 0.00 0.00 3.17 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.71 0.00 20 I 7.94 3.72 1.99 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 1.52 0.74 0.92 0.00 0.00 21 D 8.43 4.36 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 22 L 8.20 3.94 0.00 1.81 1.86 0.92 1.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 23 D 8.17 4.35 0.00 2.94 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 24 I 7.86 3.68 2.05 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 1.42 0.97 0.88 0.00 0.00 25 V 7.90 3.55 2.22 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 1.10 0.00 0.00 0.93 0.00 0.00 26 Q 8.35 3.97 0.00 2.26 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.58 0.00 0.00 0.00 0.00 0.00 2.38 2.66 0.00 27 A 8.36 4.05 1.43 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 0.00 0.00 28 L 8.33 4.09 0.00 1.87 1.71 0.82 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 29 G 8.11 3.62 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 0.00 0.00 0.00 30 R 8.48 4.09 0.00 1.95 2.10 0.00 3.18 0.00 0.00 3.12 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.88 0.00 31 R 8.27 4.25 0.00 2.19 2.27 0.00 3.18 0.00 0.00 3.26 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.73 0.00 32 M 8.47 4.49 0.00 2.21 2.22 0.00 0.00 0.00 0.00 0.00 2.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.81 3.05 0.00 33 D 7.87 4.40 0.00 2.67 2.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 Y 8.02 4.35 0.00 3.51 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 35 V 7.90 3.43 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 -0.06 0.00 0.00 36 K 7.14 2.86 0.00 1.54 1.85 0.00 1.96 0.00 0.00 1.71 0.00 0.00 3.07 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.44 1.56 7.81 37 A 7.94 4.15 1.50 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 0.00 0.00 38 A 8.41 4.26 1.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 S 7.77 4.18 0.00 4.24 4.06 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 40 R 7.47 4.40 0.00 1.61 1.92 0.00 2.78 0.00 0.00 3.08 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.50 0.00 41 F 7.67 4.80 0.00 3.25 2.76 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 *50 A 8.42 4.15 1.27 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 0.00 0.00 0.00 51 P 0.00 3.82 0.00 2.17 2.15 0.00 3.61 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.18 0.00 52 E 8.15 3.92 0.00 2.02 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 2.35 2.35 0.00 53 R 8.81 3.86 0.00 1.91 1.93 0.00 3.16 0.00 0.00 3.08 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.61 0.00 54 V 7.82 3.51 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 0.98 0.00 0.00 0.95 0.00 0.00 55 A 8.01 3.97 1.36 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 0.00 0.00 0.00 0.00 0.00 56 A 7.59 4.10 1.29 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 0.00 0.00 0.00 0.00 0.00 0.00 57 M 8.11 3.69 0.00 1.91 2.02 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.73 2.47 0.00 58 L 7.63 3.85 0.00 1.64 1.84 0.90 1.05 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 59 P 0.00 4.16 0.00 2.13 2.21 0.00 3.51 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 2.09 2.03 0.00 60 E 7.16 3.44 0.00 1.63 1.50 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 1.47 1.67 0.00 61 R 7.34 3.42 0.00 1.65 1.55 0.00 2.93 0.00 0.00 2.40 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.89 0.00 62 A 7.83 3.96 1.31 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 63 R 7.64 3.86 0.00 1.85 1.96 0.00 3.00 0.00 0.00 3.12 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.76 0.00 64 W 7.84 4.56 0.00 3.55 3.01 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 65 A 8.42 4.12 1.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 E 8.07 3.91 0.00 2.40 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 0.00 2.33 2.44 0.00 67 E 8.31 4.30 0.00 2.20 2.04 0.00 0.00 0.00 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 2.72 0.00 68 N 7.43 4.90 0.00 2.81 2.81 0.00 0.00 6.92 7.34 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 69 G 8.07 3.94 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 0.00 0.00 0.00 0.00 0.00 0.00 70 L 7.91 4.63 0.00 1.85 1.70 1.03 1.30 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 71 D 8.48 4.58 0.00 2.82 2.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 A 8.78 4.03 1.40 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 0.00 0.00 0.00 73 P 0.00 4.20 0.00 2.39 2.19 0.00 3.97 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 2.21 0.00 74 F 8.44 4.14 0.00 3.22 3.27 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 0.00 75 V 7.92 3.61 2.33 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 1.21 0.00 0.00 1.16 0.00 0.00 76 E 8.83 4.08 0.00 2.23 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.30 2.43 0.00 77 G 8.16 3.58 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 0.00 0.00 0.00 78 L 7.48 3.73 0.00 1.59 1.28 0.74 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.74 0.00 0.00 0.00 0.00 0.00 0.00 79 F 8.04 4.15 0.00 3.10 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 80 A 8.05 3.88 1.36 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 0.00 0.00 0.00 0.00 0.00 81 Q 7.95 3.95 0.00 2.33 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.76 0.00 0.00 0.00 0.00 0.00 2.39 2.43 0.00 82 I 8.04 3.76 1.86 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.26 0.95 0.00 0.00 83 I 8.91 3.86 1.90 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 1.56 0.90 0.94 0.00 0.00 84 H 8.48 4.41 0.00 3.36 3.39 0.00 5.64 0.00 0.00 0.00 0.00 6.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 W 8.28 3.97 0.00 3.64 3.33 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 0.00 0.00 0.00 0.00 86 Y 8.42 4.17 0.00 3.24 3.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 I 8.25 3.92 2.11 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 1.61 1.15 0.95 0.00 0.00 88 A 7.99 3.93 1.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 E 8.33 3.75 0.00 2.05 2.01 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 2.40 2.39 0.00 90 Q 7.93 3.90 0.00 2.36 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.56 0.00 0.00 0.00 0.00 0.00 2.10 2.09 0.00 91 I 7.66 3.92 2.01 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 1.43 1.21 1.01 0.00 0.00 92 K 7.95 3.98 0.00 1.82 1.99 0.00 1.69 0.00 0.00 1.72 0.00 0.00 2.96 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.44 1.41 7.81 93 Y 8.55 4.10 0.00 3.04 3.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 W 8.63 4.96 0.00 3.38 3.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 R 7.58 3.83 0.00 1.74 1.78 0.00 3.28 0.00 0.00 3.16 7.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.48 0.00 96 Q 7.54 3.87 0.00 1.80 1.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.42 0.00 0.00 0.00 0.00 0.00 1.65 2.36 0.00 * Residues marked with a * may have inaccurate shift predictions.