NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 G 3.6991 8.3549 109.6716 44.8287 0.0000 173.9268 2 F 4.2998 7.4961 118.1460 53.9715 39.7398 172.8258 3 P 4.4233 0.0000 0.0000 62.6966 32.7831 175.9300 4 I 4.3238 8.3096 122.8433 59.4746 36.9641 174.0457 5 P 4.3276 0.0000 0.0000 63.2919 31.3914 175.1848 6 D 4.7230 8.4596 119.8333 51.8366 43.0961 173.1849 7 P 4.5879 0.0000 0.0000 62.8885 31.9626 176.4846 8 Y 4.5975 8.6965 120.5760 56.5397 37.1736 174.2806 9 V 4.4678 7.4300 123.1953 59.7470 35.1891 174.7785 10 W 2.5400 8.0816 134.1929 56.8576 31.2452 174.9053 11 D 4.4667 6.6135 121.9016 50.5494 42.0790 174.4439 12 P 3.6966 0.0000 0.0000 64.9786 31.4381 178.3295 13 S 4.0843 7.7459 111.6112 59.7976 63.0925 174.7985 14 F 4.4589 7.3777 119.0687 57.0127 39.0019 175.9081 15 R 4.2769 7.3720 122.5485 56.9669 29.9888 176.2625 16 T 4.1463 9.2379 114.9670 61.4201 69.8979 175.6738 17 F 3.8232 7.8210 119.8585 58.0438 37.0315 174.5660 18 Y 4.5857 7.5352 120.0202 55.8343 39.1929 176.1046 19 S 4.1087 8.7666 121.4888 61.8802 62.8661 176.4540 20 I 3.6942 7.7821 121.9063 63.4377 37.6941 177.7730 21 I 3.7567 7.7664 120.2953 64.5512 37.2165 177.9783 22 D 4.3956 8.3489 119.8231 57.4729 40.3661 178.6376 23 D 4.0997 7.7827 118.6390 57.0264 40.9067 178.3277 24 E 4.0945 7.9867 119.3449 59.5863 29.6291 178.8900 25 H 4.3085 8.4584 116.6443 58.8767 28.8258 177.9458 26 K 4.0443 7.7457 120.1584 59.5209 31.7484 179.3665 27 T 4.0394 7.8294 110.0573 64.3923 68.7874 176.9933 28 L 4.0001 7.7766 121.6818 57.5732 41.6779 179.0584 29 F 4.1043 8.2303 117.3575 60.6997 38.7569 177.2106 30 N 4.4653 8.3500 116.2912 56.5455 38.7537 177.1797 31 G 3.6362 8.1516 107.2101 48.0464 0.0000 175.9095 32 I 3.8128 8.0827 122.8643 63.5844 37.1733 178.1472 33 F 4.1903 8.8199 122.1058 62.0257 39.2412 177.0611 34 H 4.4185 8.3390 115.4709 58.5288 28.4033 177.5525 35 L 4.2404 7.9832 121.7349 58.0730 41.6493 178.9173 36 A 4.1227 7.9622 120.0714 54.6933 18.2827 179.4409 37 I 4.0945 6.9071 116.7883 62.8134 38.2126 176.3010 38 D 4.6430 8.2501 121.5233 52.2672 42.1720 174.9328 39 D 4.8295 8.5342 129.2194 52.2996 39.9193 173.7903 40 N 5.4470 7.4806 119.8586 50.7204 41.0160 175.9744 41 A 3.9877 8.5131 118.5066 55.5860 18.3550 179.4424 42 D 4.2893 8.0229 116.9311 57.7619 41.0677 178.7374 43 N 4.4004 8.0757 116.3981 55.9620 38.5542 177.1827 44 L 3.8148 7.8010 122.0628 57.8669 42.0658 179.2507 45 G 3.4931 8.0461 105.8197 47.5681 0.0000 175.2725 46 E 3.8816 8.0778 121.7821 58.9175 29.6945 178.6576 47 L 3.8609 7.6878 120.0950 58.1189 42.1117 178.7127 48 R 3.7140 8.4195 118.9714 59.3847 29.8691 178.4025 49 R 3.8092 8.2061 118.5956 59.8367 30.1958 178.4059 50 C 4.1271 8.0156 116.3847 62.8510 27.9396 176.3844 51 T 3.6675 8.3353 118.1949 66.2333 68.1584 177.1362 52 G 3.5736 8.2595 108.0921 47.6020 0.0000 175.6922 53 K 3.9548 8.2210 122.4150 59.3933 32.3101 178.3740 54 H 4.6007 8.1325 119.7636 58.9375 29.8270 177.0968 55 F 4.4025 8.3297 119.7297 60.5339 38.6437 177.4863 56 L 4.0479 8.0378 119.5515 58.2990 41.9690 178.6514 57 N 4.3087 8.4474 116.7065 56.4490 38.4894 176.9768 58 E 3.8399 8.7155 120.8971 59.4037 29.6757 178.8732 59 Q 4.2166 8.3792 118.1596 58.8746 28.7786 178.9508 60 V 3.5470 8.0057 119.4484 65.9833 30.0644 177.8121 61 L 3.8547 7.9593 120.0815 58.4125 41.8344 178.8580 62 M 4.1202 8.0984 118.6782 58.5198 31.8981 178.8077 63 Q 4.0075 8.2929 117.8120 58.4342 28.5649 178.3805 64 A 4.0533 7.8184 121.2764 54.1643 18.2779 178.2235 65 S 4.5537 7.0696 110.0681 57.6113 64.1458 174.3864 66 Q 3.1610 8.0187 117.5028 56.1641 26.5546 174.3417 67 Y 4.3015 8.3404 118.0246 58.2656 39.6642 176.6416 68 Q 3.6136 8.5512 128.0574 58.6388 29.2229 176.9912 69 F 4.8858 5.5405 114.9332 57.3399 39.8736 177.2106 70 Y 4.2789 7.7405 123.9815 61.0576 38.4994 177.2618 71 D 4.3276 8.2577 119.1366 57.6128 40.9365 178.4167 72 E 4.0029 8.2320 119.0869 59.3302 29.6507 178.2077 73 H 4.1245 8.1241 118.2272 59.1104 29.9223 177.1743 74 K 3.7014 8.1084 121.8620 59.3598 32.0044 178.8894 75 K 4.1777 8.0543 118.8440 59.3039 31.7513 179.2723 76 E 4.1821 7.9495 119.0547 59.8840 29.4784 178.8270 77 H 3.6954 8.1780 116.1985 58.9929 28.6487 177.6405 78 E 4.1433 8.6878 122.8306 60.4094 29.3846 180.1562 *79 T 3.9268 7.9629 114.0624 65.9802 68.3697 178.1951 80 F 4.2145 7.9811 123.2126 61.0400 39.3266 177.5566 81 I 3.5901 7.9720 119.6034 64.5288 36.6591 177.8692 82 H 4.1177 8.4796 118.4022 59.1204 29.9262 176.8647 83 A 3.9943 7.7643 122.3379 55.2468 18.0199 179.7050 84 L 3.8011 7.6335 116.4224 57.5792 41.6742 178.8018 85 D 4.6220 7.8175 116.8588 55.1514 41.2690 176.0841 86 N 4.9999 7.6123 116.9652 51.7455 39.7176 174.6555 87 W 4.3035 8.6447 130.2917 58.9058 30.9463 175.8501 88 K 4.0496 7.8260 125.5435 53.9935 32.3793 173.1716 89 G 3.8084 5.4271 105.6324 46.4242 0.0000 175.1524 90 D 4.5667 6.2787 122.7813 53.0088 37.9910 177.2273 91 V 4.0683 7.7750 124.4451 66.0054 32.2810 178.8327 92 K 4.1941 8.1693 118.5143 59.0202 31.8279 179.1653 93 W 4.2024 8.5620 128.2144 60.4431 30.7327 177.9301 94 A 4.1105 8.6334 120.6326 55.1427 17.7326 179.7408 95 K 3.7381 8.5872 118.7578 59.0560 32.1196 179.7520 96 S 4.2143 7.9584 113.8841 60.7094 62.9858 176.3341 97 W 3.4776 7.9845 132.5634 59.9733 30.3410 177.7184 98 L 3.6668 7.8536 120.2318 57.9338 41.5227 178.8712 99 V 3.6370 7.3389 118.2311 66.4272 31.5508 177.8643 100 N 4.3752 8.1095 115.9747 56.2045 38.2623 177.0863 101 H 3.5381 7.6133 119.8396 58.9496 29.8529 177.4163 102 I 3.6375 7.2701 121.4253 64.4759 36.8093 178.7822 103 K 2.4800 7.2177 117.5482 57.7951 31.5945 178.5303 104 T 4.3150 7.3065 108.6235 62.8208 70.4483 176.2696 105 I 3.9047 6.9916 121.5123 63.6101 37.7746 177.6984 106 D 4.0268 7.9687 119.9366 57.3188 40.5842 178.9163 107 F 4.3352 8.1715 117.8622 60.1714 38.5724 177.7367 108 K 4.2290 7.6538 117.5512 58.7877 32.0348 177.7225 109 Y 4.5348 7.4141 116.5265 55.7134 38.0842 175.2904 110 K 4.3909 7.3801 121.4600 58.4715 32.3495 177.3635 111 G 4.0480 9.2564 112.0748 45.7905 0.0000 173.7791 112 K 4.6515 8.5915 117.7824 55.9656 33.4783 176.3641 113 I 4.1357 7.6093 117.5481 60.9850 37.5618 174.8541 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 G 8.35 3.70 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 0.00 0.00 0.00 2 F 7.50 4.30 0.00 3.12 2.88 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 3 P 0.00 4.42 0.00 2.23 2.09 0.00 3.90 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.01 0.00 4 I 8.31 4.32 2.01 0.00 0.00 1.00 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 0.92 1.17 0.00 0.00 5 P 0.00 4.33 0.00 2.36 2.23 0.00 3.93 0.00 0.00 4.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.98 0.00 6 D 8.46 4.72 0.00 2.68 2.63 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.59 0.00 2.51 2.29 0.00 3.88 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.04 0.00 8 Y 8.70 4.60 0.00 3.13 3.24 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 0.00 9 V 7.43 4.47 1.98 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 0.75 0.00 0.00 0.82 0.00 0.00 10 W 8.08 2.54 0.00 2.74 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 11 D 6.61 4.47 0.00 2.62 2.44 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 3.70 0.00 2.04 2.09 0.00 3.36 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 2.09 2.16 0.00 13 S 7.75 4.08 0.00 3.68 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 0.00 14 F 7.38 4.46 0.00 2.40 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 15 R 7.37 4.28 0.00 1.75 1.50 0.00 2.78 0.00 0.00 2.84 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 1.50 0.00 16 T 9.24 4.15 4.72 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 1.63 0.00 0.00 17 F 7.82 3.82 0.00 2.92 3.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 Y 7.54 4.59 0.00 3.07 2.92 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 0.00 0.00 0.00 19 S 8.77 4.11 0.00 4.03 4.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 I 7.78 3.69 1.89 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 1.64 1.20 0.94 0.00 0.00 21 I 7.77 3.76 2.23 0.00 0.00 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.57 1.05 0.00 0.00 22 D 8.35 4.40 0.00 2.73 2.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 D 7.78 4.10 0.00 2.71 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 24 E 7.99 4.09 0.00 2.17 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 2.34 2.56 0.00 25 H 8.46 4.31 0.00 3.45 3.69 0.00 5.64 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 26 K 7.75 4.04 0.00 1.76 1.67 0.00 1.17 0.00 0.00 1.23 0.00 0.00 2.13 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.50 0.61 7.81 27 T 7.83 4.04 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 28 L 7.78 4.00 0.00 1.76 1.66 0.89 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 29 F 8.23 4.10 0.00 3.28 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 30 N 8.35 4.47 0.00 2.88 3.02 0.00 0.00 7.16 7.97 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 31 G 8.15 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 I 8.08 3.81 2.09 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.98 0.59 0.00 0.00 33 F 8.82 4.19 0.00 3.61 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 34 H 8.34 4.42 0.00 3.36 3.41 0.00 5.87 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 35 L 7.98 4.24 0.00 1.91 1.83 1.22 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 0.00 0.00 0.00 0.00 36 A 7.96 4.12 1.28 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 0.00 0.00 37 I 6.91 4.09 1.93 0.00 0.00 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.35 0.90 0.00 0.00 38 D 8.25 4.64 0.00 2.55 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 39 D 8.53 4.83 0.00 2.94 2.65 0.00 0.00 0.00 0.00 0.00 0.00 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 N 7.48 5.45 0.00 2.93 2.96 0.00 0.00 5.99 7.21 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 41 A 8.51 3.99 1.34 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 0.00 0.00 0.00 42 D 8.02 4.29 0.00 2.69 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 43 N 8.08 4.40 0.00 2.74 2.88 0.00 0.00 6.74 6.74 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 44 L 7.80 3.81 0.00 1.61 1.71 0.07 1.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.00 0.00 0.00 0.00 0.00 0.00 45 G 8.05 3.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 E 8.08 3.88 0.00 2.09 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 2.31 2.36 0.00 47 L 7.69 3.86 0.00 1.76 1.66 0.94 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 48 R 8.42 3.71 0.00 1.85 2.00 0.00 3.07 0.00 0.00 2.93 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.61 0.00 49 R 8.21 3.81 0.00 1.86 2.02 0.00 3.13 0.00 0.00 3.15 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.65 0.00 50 C 8.02 4.13 0.00 2.99 2.94 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 51 T 8.34 3.67 4.16 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 0.00 0.00 0.00 0.51 0.00 0.00 52 G 8.26 3.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 K 8.22 3.95 0.00 1.89 1.84 0.00 1.81 0.00 0.00 1.62 0.00 0.00 2.91 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.45 1.59 7.81 54 H 8.13 4.60 0.00 3.36 3.35 0.00 5.89 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 F 8.33 4.40 0.00 3.11 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 56 L 8.04 4.05 0.00 1.97 1.87 1.00 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 57 N 8.45 4.31 0.00 3.08 2.87 0.00 0.00 6.73 8.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 E 8.72 3.84 0.00 2.03 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 2.16 2.31 0.00 59 Q 8.38 4.22 0.00 2.55 2.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.58 0.00 0.00 0.00 0.00 0.00 2.37 2.60 0.00 60 V 8.01 3.55 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 0.97 0.00 0.00 0.99 0.00 0.00 61 L 7.96 3.85 0.00 1.65 1.52 0.80 0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.00 0.00 0.00 0.00 0.00 0.00 62 M 8.10 4.12 0.00 2.42 2.43 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.42 2.11 0.00 63 Q 8.29 4.01 0.00 2.11 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.78 0.00 0.00 0.00 0.00 0.00 1.50 2.13 0.00 64 A 7.82 4.05 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 65 S 7.07 4.55 0.00 3.90 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 66 Q 8.02 3.16 0.00 2.10 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.69 0.00 0.00 0.00 0.00 0.00 2.25 2.23 0.00 67 Y 8.34 4.30 0.00 2.99 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 68 Q 8.55 3.61 0.00 1.62 1.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.49 7.30 0.00 0.00 0.00 0.00 0.00 1.24 1.94 0.00 69 F 5.54 4.89 0.00 2.88 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 70 Y 7.74 4.28 0.00 3.17 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 71 D 8.26 4.33 0.00 2.80 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 72 E 8.23 4.00 0.00 2.13 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 2.38 2.44 0.00 73 H 8.12 4.12 0.00 3.59 3.34 0.00 5.66 0.00 0.00 0.00 0.00 6.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 K 8.11 3.70 0.00 1.15 1.66 0.00 1.74 0.00 0.00 1.63 0.00 0.00 3.05 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.53 1.40 7.81 75 K 8.05 4.18 0.00 2.16 1.89 0.00 1.76 0.00 0.00 1.77 0.00 0.00 2.97 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.72 1.65 7.81 76 E 7.95 4.18 0.00 2.23 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 0.00 2.61 2.53 0.00 77 H 8.18 3.70 0.00 3.24 3.09 0.00 5.64 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 E 8.69 4.14 0.00 2.23 2.05 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 2.39 2.51 0.00 *79 T 7.96 3.93 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 80 F 7.98 4.21 0.00 1.51 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 81 I 7.97 3.59 2.10 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 1.26 0.97 0.00 0.00 82 H 8.48 4.12 0.00 3.17 3.54 0.00 5.95 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 83 A 7.76 3.99 1.30 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 0.00 0.00 0.00 0.00 0.00 0.00 84 L 7.63 3.80 0.00 1.45 1.42 0.57 0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 85 D 7.82 4.62 0.00 2.66 2.67 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 86 N 7.61 5.00 0.00 2.54 2.64 0.00 0.00 6.87 8.95 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 87 W 8.64 4.30 0.00 3.41 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 88 K 7.83 4.05 0.00 1.79 1.65 0.00 1.85 0.00 0.00 1.71 0.00 0.00 2.94 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.26 0.97 7.81 89 G 5.43 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 0.00 0.00 0.00 90 D 6.28 4.57 0.00 2.45 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 0.00 0.00 0.00 91 V 7.78 4.07 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 0.80 0.00 0.00 0.93 0.00 0.00 92 K 8.17 4.19 0.00 1.88 1.97 0.00 1.67 0.00 0.00 1.78 0.00 0.00 2.93 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.56 1.54 7.81 93 W 8.56 4.20 0.00 3.60 3.55 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 94 A 8.63 4.11 1.81 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 0.00 0.00 95 K 8.59 3.74 0.00 1.84 1.64 0.00 1.51 0.00 0.00 1.50 0.00 0.00 2.51 0.00 0.00 2.78 0.00 0.00 0.00 0.00 0.30 1.08 7.81 96 S 7.96 4.21 0.00 4.07 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 97 W 7.98 3.48 0.00 2.20 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 98 L 7.85 3.67 0.00 1.61 1.47 0.73 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.75 0.00 0.00 0.00 0.00 0.00 0.00 99 V 7.34 3.64 2.18 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 1.20 0.00 0.00 1.24 0.00 0.00 100 N 8.11 4.38 0.00 2.74 2.70 0.00 0.00 6.75 7.78 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 0.00 101 H 7.61 3.54 0.00 1.40 2.66 0.00 5.78 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 I 7.27 3.64 1.86 0.00 0.00 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.73 1.01 0.00 0.00 103 K 7.22 2.48 0.00 0.79 0.74 0.00 0.61 0.00 0.00 0.61 0.00 0.00 2.21 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.30 0.48 7.81 104 T 7.31 4.31 4.20 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 0.00 0.00 0.00 1.39 0.00 0.00 105 I 6.99 3.90 1.43 0.00 0.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 1.25 0.58 0.00 0.00 106 D 7.97 4.03 0.00 2.76 2.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 F 8.17 4.34 0.00 2.96 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 0.00 108 K 7.65 4.23 0.00 2.10 2.14 0.00 1.64 0.00 0.00 1.59 0.00 0.00 2.98 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.50 1.69 7.81 109 Y 7.41 4.53 0.00 2.61 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 K 7.38 4.39 0.00 1.86 1.86 0.00 1.81 0.00 0.00 1.40 0.00 0.00 2.33 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.61 1.49 7.81 111 G 9.26 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 0.00 0.00 0.00 112 K 8.59 4.65 0.00 2.05 2.09 0.00 2.24 0.00 0.00 2.07 0.00 0.00 3.03 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.54 1.70 7.81 113 I 7.61 4.14 1.71 0.00 0.00 -0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.91 -0.35 0.63 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.