NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 S 4.2329 8.3349 115.4106 58.6543 64.2898 170.4054 4 T 3.2349 8.5873 122.6159 62.3183 67.0692 170.0768 5 P 4.2312 0.0000 0.0000 62.6627 32.8594 175.6345 6 F 4.0741 7.6746 119.2951 57.3110 43.8606 173.9199 7 F 4.8649 7.6004 119.5145 55.6012 41.0521 175.6457 8 Y 4.3442 8.4223 122.4386 56.6329 40.0168 175.0764 9 P 4.2576 0.0000 0.0000 66.0400 31.3192 178.6538 10 E 3.9319 8.2903 116.5659 59.4301 29.3326 179.2946 11 A 3.7765 7.8919 119.9996 55.1004 18.5144 179.5018 12 I 3.4217 7.3541 117.8668 64.4584 37.2868 178.7487 13 V 3.5961 8.0103 119.3354 65.9122 31.0940 177.5826 14 L 3.8892 7.7435 118.4218 58.2111 42.0699 178.3877 15 A 4.0247 7.9146 120.4513 55.6086 18.0916 179.3194 16 Y 3.6907 8.3141 114.0203 60.7232 38.0874 178.0561 17 L 4.1270 7.8974 121.2541 56.8415 42.2223 176.5071 18 Y 4.1374 7.1362 119.8691 59.0893 38.9778 176.0403 19 D 4.2516 7.8047 124.3846 54.8587 39.1902 173.7950 20 N 4.9748 8.5582 117.7915 52.5872 39.4499 174.1387 21 E 4.0547 7.9589 117.5807 58.0706 29.9223 177.3575 22 G 3.8142 7.5923 111.1987 45.2210 0.0000 174.1079 23 I 3.6749 7.3618 120.4871 60.2907 38.7259 174.9720 24 A 4.5366 8.7102 129.3221 52.6521 19.5239 178.2610 25 T 3.9637 8.8277 122.9639 67.2518 68.6584 176.0255 26 Y 4.0598 8.2400 120.6127 60.7348 38.8831 177.4917 27 D 4.2239 8.1881 119.5889 56.9980 40.9620 178.2387 28 L 3.9246 7.8866 121.0754 58.0752 42.0191 178.2030 29 Y 3.0574 7.3711 119.4620 60.3587 38.5078 178.2746 30 K 3.1970 7.3493 119.1738 59.0847 31.8551 179.2328 31 K 3.7857 7.3926 118.5035 59.3698 32.5198 178.6127 32 V 2.9648 7.3895 118.3948 66.0069 31.4627 177.4787 33 N 4.2124 7.7452 116.4359 56.4332 38.4313 176.3883 34 A 3.9773 7.6548 121.0723 54.1745 18.3798 177.8034 35 E 4.2915 7.3794 113.8931 56.9036 32.1629 176.3762 36 F 4.6942 8.2435 116.7762 53.8016 39.3026 172.6547 37 P 5.0376 0.0000 0.0000 61.9813 32.3394 176.3432 *39 S 4.4464 8.2329 114.7351 58.3369 65.3643 175.0947 40 T 3.5436 8.2119 112.0672 64.8776 68.4954 175.8683 41 A 4.0167 8.2028 123.1340 55.6608 18.3364 179.1947 42 T 3.8240 8.4577 110.6849 65.1555 67.4773 176.1239 43 F 4.0781 8.8126 122.7896 61.7301 39.4807 176.8344 44 Y 3.9324 8.7961 116.6486 60.9071 37.6149 178.0608 45 D 4.4429 8.5025 119.9368 57.4287 40.9511 178.7630 46 A 4.0036 7.8794 121.0831 54.8412 18.3557 179.5749 47 K 3.6605 7.6483 118.1511 59.3515 32.1749 178.6060 48 K 3.8812 8.4931 120.3543 59.7047 32.0618 178.3357 49 F 4.1460 8.3260 120.4122 61.5031 39.3386 177.1683 50 L 4.3156 8.2482 118.5308 57.6671 41.4237 179.7118 51 I 4.1918 7.8157 121.3071 64.1348 36.8689 178.5208 52 Q 4.0210 8.0240 117.7935 58.3641 28.5519 177.5809 53 E 4.2682 8.1338 117.4546 55.4329 29.6174 176.5304 54 G 3.7111 7.5209 106.4861 46.4881 0.0000 174.9690 55 F 4.7051 8.4261 120.9479 58.2678 40.5916 176.1575 56 V 4.9945 7.8139 117.0254 60.9553 35.4496 174.2108 57 K 4.8540 9.2689 125.2805 54.5294 35.4261 174.5510 58 E 5.2690 8.9381 124.7951 54.6445 31.5038 175.0078 59 R 4.7299 9.0605 125.7676 54.4175 33.7859 175.4018 60 Q 4.7527 8.7587 124.1406 55.3418 29.0583 174.4510 61 E 4.6847 9.0013 125.6368 55.5259 33.4122 176.4817 62 R 4.0604 9.5519 119.7732 57.7180 27.5755 176.2882 63 G 4.0589 8.1897 97.5497 46.0888 0.0000 172.5755 64 E 4.8081 7.9068 116.0293 54.8000 34.9378 174.4048 65 K 4.9483 8.6828 121.1961 55.8069 33.7463 176.2458 66 R 5.2343 9.7225 123.8929 54.3146 34.7420 174.2899 67 L 5.2929 8.1377 119.9635 53.3418 44.4671 175.5488 68 Y 4.9531 9.1979 120.5714 56.1097 42.0333 174.9150 69 L 4.8713 8.7526 120.6241 54.3718 43.7586 175.9702 70 T 4.5003 8.3399 115.5720 60.6723 70.1060 175.1783 71 E 4.0148 9.1096 123.8413 59.8360 29.5091 180.1282 72 K 4.2479 8.1195 117.8655 59.7153 32.6619 179.2869 73 G 3.9108 8.1627 106.8592 47.7119 0.0000 175.7268 74 K 4.2130 8.8759 121.4292 59.1774 31.8129 179.3756 75 L 4.0930 7.9330 118.7233 57.8403 41.5923 179.4336 76 F 4.5381 8.4020 120.0217 61.5112 39.3861 176.6333 77 A 3.7677 8.7149 120.8126 55.4890 17.9937 179.6784 78 I 3.0759 7.1685 116.6890 64.4602 37.0747 178.9376 79 S 4.1550 7.5348 114.8312 61.1870 62.7964 176.4503 80 L 3.7657 7.8208 122.8166 57.3107 41.2857 179.1151 81 K 3.6257 8.1015 120.0046 59.7056 32.0565 178.6992 82 T 3.7154 7.5875 112.5477 65.0353 67.2627 175.6594 83 A 4.0350 7.6512 122.4571 55.5684 18.4454 179.5930 84 I 3.3765 7.6568 117.9556 64.3862 37.1639 178.3402 85 E 3.9881 8.5967 120.4481 59.6064 29.4377 179.1128 86 T 3.9151 8.1074 115.8118 66.6000 68.4397 175.7742 87 Y 4.4048 8.5197 121.9247 61.0105 38.7060 178.2154 88 K 3.6586 8.7653 119.3126 60.0195 32.3003 179.3070 89 Q 3.9537 8.2007 117.4061 58.4250 28.2871 178.9796 90 I 3.7536 7.4910 120.5667 64.6292 37.4954 177.6806 91 K 3.7559 8.0399 119.1778 59.5727 31.5706 178.6182 92 K 3.6800 8.3339 119.2829 60.1779 31.9806 178.8063 93 R 3.9468 7.7016 116.4179 58.8770 30.0260 177.1814 94 H 4.8261 7.8488 112.2604 55.7290 29.8611 174.6484 95 H 4.5381 7.6780 117.1764 56.0999 27.3467 175.2181 96 H 4.4416 7.7279 119.9096 56.2031 29.6952 174.0924 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 3 S 8.33 4.23 0.00 4.03 3.97 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 4 T 8.59 3.23 4.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 5 P 0.00 4.23 0.00 1.86 1.42 0.00 3.98 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.22 2.07 0.00 6 F 7.67 4.07 0.00 1.51 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 0.00 0.00 0.00 7 F 7.60 4.86 0.00 2.87 2.84 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 8 Y 8.42 4.34 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 9 P 0.00 4.26 0.00 2.16 2.14 0.00 3.79 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 2.18 2.24 0.00 10 E 8.29 3.93 0.00 1.98 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 0.00 2.09 2.30 0.00 11 A 7.89 3.78 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.35 3.42 1.82 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.59 0.41 0.49 0.00 0.00 13 V 8.01 3.60 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 0.76 0.00 0.00 0.78 0.00 0.00 14 L 7.74 3.89 0.00 1.70 1.60 0.95 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 15 A 7.91 4.02 1.22 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 0.00 0.00 16 Y 8.31 3.69 0.00 3.08 3.17 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 17 L 7.90 4.13 0.00 1.95 1.89 0.92 0.74 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 18 Y 7.14 4.14 0.00 2.90 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 19 D 7.80 4.25 0.00 2.82 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 20 N 8.56 4.97 0.00 2.88 2.73 0.00 0.00 6.96 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 21 E 7.96 4.05 0.00 1.90 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 0.00 2.33 2.22 0.00 22 G 7.59 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 23 I 7.36 3.67 1.93 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 1.29 1.32 0.89 0.00 0.00 24 A 8.71 4.54 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 25 T 8.83 3.96 4.48 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 0.00 0.00 0.00 1.53 0.00 0.00 26 Y 8.24 4.06 0.00 3.22 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 27 D 8.19 4.22 0.00 2.88 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 28 L 7.89 3.92 0.00 1.84 2.01 1.05 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 29 Y 7.37 3.06 0.00 1.43 2.21 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 30 K 7.35 3.20 0.00 1.72 1.62 0.00 1.74 0.00 0.00 1.48 0.00 0.00 2.89 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.26 0.82 7.81 31 K 7.39 3.79 0.00 1.85 1.93 0.00 1.90 0.00 0.00 1.78 0.00 0.00 2.98 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.63 1.48 7.81 32 V 7.39 2.96 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 0.75 0.00 0.00 0.83 0.00 0.00 33 N 7.75 4.21 0.00 2.02 2.22 0.00 0.00 7.18 8.60 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 34 A 7.65 3.98 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 35 E 7.38 4.29 0.00 2.07 1.63 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 2.18 2.47 0.00 36 F 8.24 4.69 0.00 2.83 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 37 P 0.00 5.04 0.00 2.07 2.02 0.00 3.78 0.00 0.00 4.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.03 0.00 *39 S 8.23 4.45 0.00 4.14 4.13 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 40 T 8.21 3.54 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 0.97 0.00 0.00 41 A 8.20 4.02 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.46 3.82 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 1.32 0.00 0.00 43 F 8.81 4.08 0.00 3.28 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 44 Y 8.80 3.93 0.00 3.30 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 45 D 8.50 4.44 0.00 3.10 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 46 A 7.88 4.00 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 47 K 7.65 3.66 0.00 1.28 1.75 0.00 1.96 0.00 0.00 1.75 0.00 0.00 3.02 0.00 0.00 3.33 0.00 0.00 0.00 0.00 1.45 1.42 7.81 48 K 8.49 3.88 0.00 2.10 1.98 0.00 1.77 0.00 0.00 1.76 0.00 0.00 2.94 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.51 1.55 7.81 49 F 8.33 4.15 0.00 3.21 3.17 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 50 L 8.25 4.32 0.00 1.80 1.84 0.97 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 0.00 0.00 0.00 0.00 0.00 0.00 51 I 7.82 4.19 2.12 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 2.18 0.93 0.00 0.00 52 Q 8.02 4.02 0.00 2.21 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 7.08 0.00 0.00 0.00 0.00 0.00 2.38 2.38 0.00 53 E 8.13 4.27 0.00 1.60 1.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.63 0.00 54 G 7.52 3.71 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 0.00 0.00 0.00 55 F 8.43 4.71 0.00 3.20 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 56 V 7.81 4.99 2.16 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 1.10 0.00 0.00 1.02 0.00 0.00 57 K 9.27 4.85 0.00 1.81 1.74 0.00 1.70 0.00 0.00 1.58 0.00 0.00 2.80 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.37 1.38 7.81 58 E 8.94 5.27 0.00 2.04 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 2.29 2.58 0.00 59 R 9.06 4.73 0.00 1.89 1.81 0.00 3.21 0.00 0.00 2.97 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.58 0.00 60 Q 8.76 4.75 0.00 2.09 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.67 6.72 0.00 0.00 0.00 0.00 0.00 2.34 2.48 0.00 61 E 9.00 4.68 0.00 2.15 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 0.00 2.23 2.26 0.00 62 R 9.55 4.06 0.00 1.95 1.98 0.00 3.55 0.00 0.00 3.25 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.59 0.00 63 G 8.19 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 0.00 0.00 0.00 64 E 7.91 4.81 0.00 2.02 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 2.40 0.00 65 K 8.68 4.95 0.00 1.82 2.01 0.00 1.67 0.00 0.00 1.90 0.00 0.00 2.88 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.57 1.73 7.81 66 R 9.72 5.23 0.00 1.91 1.76 0.00 3.24 0.00 0.00 3.46 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.66 0.00 67 L 8.14 5.29 0.00 1.54 1.53 1.02 0.94 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 68 Y 9.20 4.95 0.00 2.96 2.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 8.75 4.87 0.00 1.79 1.71 1.12 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 70 T 8.34 4.50 4.50 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 1.36 0.00 0.00 71 E 9.11 4.01 0.00 2.06 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 0.00 2.44 2.41 0.00 72 K 8.12 4.25 0.00 1.97 2.03 0.00 1.27 0.00 0.00 1.63 0.00 0.00 2.44 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.26 1.30 7.81 73 G 8.16 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 0.00 0.00 0.00 74 K 8.88 4.21 0.00 2.19 2.03 0.00 1.76 0.00 0.00 1.74 0.00 0.00 2.96 0.00 0.00 3.28 0.00 0.00 0.00 0.00 1.68 1.62 7.81 75 L 7.93 4.09 0.00 1.83 1.79 1.01 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 76 F 8.40 4.54 0.00 3.31 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 77 A 8.71 3.77 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 78 I 7.17 3.08 1.84 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.66 0.57 0.72 0.00 0.00 79 S 7.53 4.16 0.00 4.00 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 0.00 80 L 7.82 3.77 0.00 1.49 1.39 0.08 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 81 K 8.10 3.63 0.00 1.73 1.78 0.00 1.51 0.00 0.00 1.44 0.00 0.00 2.78 0.00 0.00 2.55 0.00 0.00 0.00 0.00 1.30 1.34 7.81 82 T 7.59 3.72 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 1.22 0.00 0.00 83 A 7.65 4.04 1.48 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 0.00 0.00 0.00 0.00 0.00 0.00 84 I 7.66 3.38 1.57 0.00 0.00 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.36 0.96 0.00 0.00 85 E 8.60 3.99 0.00 2.17 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 2.26 2.37 0.00 86 T 8.11 3.92 4.45 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 1.24 0.00 0.00 87 Y 8.52 4.40 0.00 3.27 3.42 0.00 0.00 0.00 0.00 0.00 0.00 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 8.77 3.66 0.00 2.02 1.83 0.00 1.74 0.00 0.00 1.73 0.00 0.00 3.38 0.00 0.00 3.30 0.00 0.00 0.00 0.00 1.41 1.82 7.81 89 Q 8.20 3.95 0.00 2.19 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.41 6.83 0.00 0.00 0.00 0.00 0.00 2.53 2.52 0.00 90 I 7.49 3.75 2.17 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.50 1.00 0.00 0.00 91 K 8.04 3.76 0.00 1.61 1.68 0.00 1.60 0.00 0.00 1.50 0.00 0.00 2.94 0.00 0.00 3.10 0.00 0.00 0.00 0.00 0.91 0.70 7.81 92 K 8.33 3.68 0.00 1.70 1.76 0.00 1.61 0.00 0.00 1.59 0.00 0.00 2.90 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.39 1.46 7.81 93 R 7.70 3.95 0.00 1.97 1.64 0.00 3.25 0.00 0.00 3.16 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.62 0.00 94 H 7.85 4.83 0.00 3.20 3.28 0.00 5.67 0.00 0.00 0.00 0.00 7.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 H 7.68 4.54 0.00 3.18 3.34 0.00 5.63 0.00 0.00 0.00 0.00 7.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 H 7.73 4.44 0.00 3.04 3.15 0.00 5.93 0.00 0.00 0.00 0.00 6.91 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.