NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 R 4.2597 8.2544 119.7063 55.7540 31.0977 174.2577 4 K 3.8193 8.6203 123.6284 55.4408 32.5584 176.1474 5 I 3.9401 8.9609 121.3553 61.0903 39.2894 176.4559 6 S 4.4123 8.2882 119.9499 57.6640 60.9202 173.4080 7 D 4.7757 7.6065 124.2467 51.8684 41.8965 178.1046 8 E 4.3591 8.6074 117.8189 57.3200 28.8101 177.0886 9 E 4.3572 8.3205 115.3187 56.4392 30.1664 175.8020 10 C 4.3730 7.7043 120.4190 58.3965 32.7881 172.4548 11 P 4.3895 0.0000 0.0000 65.8065 30.7386 178.9129 12 V 3.5638 7.6206 116.9720 65.7694 31.6918 177.4415 13 R 4.0178 7.8814 116.6391 59.4046 29.1163 177.8819 14 K 4.0694 8.4169 118.6176 59.5535 32.1350 180.7383 15 S 3.8918 7.8595 114.9613 58.5678 62.5492 176.4676 *17 Q 4.2817 8.0910 122.3628 55.8938 30.6577 176.9072 18 I 4.2284 6.8832 114.5097 63.5509 37.3407 176.8880 19 F 4.9408 7.8465 116.5951 57.7496 39.2627 177.5829 20 A 3.8747 8.0765 123.7361 54.4864 18.4478 178.3986 21 G 3.9030 7.1407 103.6099 44.7778 0.0000 173.6695 22 K 3.6588 8.4340 122.2737 58.0316 32.3684 178.1139 23 W 4.9843 7.6636 116.3811 56.9941 30.1204 177.8249 24 T 4.0369 7.9933 115.9916 66.9845 67.9541 176.2526 25 L 4.1256 7.9539 120.1272 57.5558 41.7194 179.3675 26 L 4.1726 8.0297 118.6516 57.9350 41.6213 179.4535 27 I 3.7519 8.1552 119.6973 64.4636 37.0107 178.4470 28 I 3.7317 7.7940 120.5995 64.5062 36.7556 178.0566 29 F 4.3367 8.3031 120.2144 61.7095 39.1864 176.8945 30 Q 3.8601 8.0293 116.4710 58.5570 28.9813 178.2681 31 I 3.7202 7.9703 120.9360 65.0551 37.4813 175.5987 32 N 3.9246 8.4781 118.5740 55.2996 38.4563 174.5744 33 R 4.5006 8.5631 117.2884 55.6792 30.1982 175.6293 34 R 4.7612 7.5806 115.3818 54.3381 32.1220 174.0876 35 I 4.7460 8.1144 117.7698 59.8438 39.1671 175.4891 36 I 4.7605 8.6532 126.2653 59.0923 41.5705 174.4426 37 R 4.7050 9.0648 128.8461 55.6847 31.1364 176.1396 38 Y 4.4104 9.2883 125.9969 61.3314 38.8094 179.2868 39 G 3.5984 8.2742 105.6996 47.7914 0.0000 175.3769 40 E 3.9794 8.0964 120.4827 59.1116 29.5332 179.0403 41 L 3.9209 8.0198 120.4723 57.7542 41.9005 178.8242 42 K 3.7334 7.7416 119.1779 59.5607 32.1580 178.7844 43 R 4.0112 7.6187 116.5665 58.8682 30.0680 178.4906 44 A 4.3145 7.8590 119.3991 53.1083 19.2080 177.6656 45 I 4.4457 7.0577 117.1615 58.0165 37.5507 172.1980 46 P 4.2103 0.0000 0.0000 63.8534 31.8773 177.1287 47 G 3.9377 8.9437 110.5700 45.0888 0.0000 172.7886 48 I 3.4708 6.6739 119.9848 59.3401 38.6266 175.7223 49 S 4.3935 8.0316 122.0085 57.3455 64.3738 173.6650 50 E 4.0971 8.8474 122.0918 59.5770 29.5612 179.6092 51 K 3.8543 7.6338 115.0414 57.0871 31.7140 177.8166 *53 L 4.1085 7.9717 121.3169 54.5667 43.9247 178.7072 54 I 3.8151 7.9675 118.1590 64.1775 37.9148 177.5249 55 D 4.4022 8.1909 119.7877 57.3985 40.6153 178.5411 56 E 4.0558 8.1425 119.2221 59.2955 29.7418 178.5273 57 L 3.8962 8.1460 119.2538 57.6487 41.5833 179.5400 58 K 3.9608 8.3459 119.5423 59.3962 32.1869 178.3490 59 F 4.1436 8.6828 121.4243 61.6879 39.2037 177.2273 60 L 3.9193 8.5275 118.7077 57.7343 41.3815 179.2558 61 C 4.3764 8.4096 117.0669 62.9628 27.9251 176.3867 62 G 3.6280 8.1366 106.1145 47.5669 0.0000 174.9999 63 K 4.1360 7.7167 117.8953 55.8326 32.2597 177.3720 64 G 3.8810 7.7608 107.3066 46.5757 0.0000 174.7119 65 L 4.6164 8.1412 122.0505 55.1295 43.2676 176.6848 66 I 5.1359 7.6851 110.0914 58.9567 41.1707 174.8078 67 K 4.6797 9.5872 123.5089 54.7346 34.3949 175.0805 68 K 4.8261 8.7204 125.7949 54.5885 34.1857 175.1461 69 K 4.4314 8.7244 128.0771 54.7846 35.0573 174.8178 70 Q 4.7621 8.5682 126.4606 55.2771 30.4414 175.4250 71 Y 4.4534 8.9583 120.9973 54.7007 40.0376 174.6532 72 P 4.7609 0.0000 0.0000 62.3075 29.9485 174.1836 73 E 4.8215 7.6054 116.7896 54.9493 32.9390 175.1092 74 V 4.2982 8.1380 118.2721 60.5745 33.0631 173.9810 75 P 4.5433 0.0000 0.0000 61.5765 32.2311 174.1679 76 P 4.9423 0.0000 0.0000 63.1502 32.4836 175.4626 77 R 4.7647 8.5584 116.2109 55.0653 33.1790 174.0314 78 V 4.8387 8.4419 114.0563 59.7806 34.5601 174.4661 79 E 4.9308 8.9234 123.2885 54.7246 33.4359 174.4810 80 Y 5.9940 9.3218 120.3058 55.5893 41.6891 174.8732 81 S 5.1970 8.5010 115.8068 56.7224 67.2581 172.8057 82 L 4.8426 8.4679 120.4452 54.6578 42.5494 177.2653 83 T 4.2559 8.4329 112.8368 60.5718 70.1139 173.8188 84 P 4.2665 0.0000 0.0000 65.4953 31.5852 178.3452 85 L 4.2146 8.0341 118.8168 58.2919 42.0917 178.9205 86 G 3.8479 8.0910 105.5205 48.2386 0.0000 175.3355 87 E 4.1144 8.4371 120.4583 58.7859 29.2296 178.9494 88 K 4.2744 7.6683 116.2521 57.8387 32.5052 178.5693 89 V 3.7870 7.8254 118.9541 64.8151 31.4262 177.6525 90 L 4.0427 7.6680 118.8002 57.4930 41.2964 177.4922 91 P 4.2699 0.0000 0.0000 65.3701 31.2249 178.6006 92 I 3.6555 7.6411 118.2229 64.5935 37.0230 178.3544 93 I 3.5839 7.4399 120.0356 64.3103 36.8794 178.0852 94 D 4.3689 8.4357 120.1930 57.6813 40.6507 178.9354 95 E 4.0349 7.9642 118.9875 59.2985 29.3576 179.4912 96 I 3.6753 7.7364 119.8184 64.1760 36.9073 178.2982 97 A 3.8459 7.9647 121.0178 54.8533 18.2652 179.1726 98 K 3.9730 7.8112 117.0231 59.7069 32.6749 178.2997 99 F 4.4206 8.4463 120.9857 61.1979 39.3127 177.6805 100 G 3.6012 8.1978 101.3756 45.9129 0.0000 174.7783 *102 E 4.2555 8.0792 121.8416 55.3795 31.2769 176.3771 103 N 4.7611 7.7339 111.9404 52.3154 40.5282 174.4302 104 L 4.2834 7.5829 123.0274 54.7197 42.1507 176.0981 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 R 8.25 4.26 0.00 1.82 1.90 0.00 3.18 0.00 0.00 3.22 7.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.63 0.00 4 K 8.62 3.82 0.00 1.79 1.73 0.00 1.78 0.00 0.00 1.73 0.00 0.00 2.99 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.42 1.49 7.81 5 I 8.96 3.94 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 1.41 0.70 0.91 0.00 0.00 6 S 8.29 4.41 0.00 3.88 3.86 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 7 D 7.61 4.78 0.00 2.89 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 8 E 8.61 4.36 0.00 1.96 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 2.35 0.00 9 E 8.32 4.36 0.00 2.07 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 2.63 2.28 0.00 10 C 7.70 4.37 0.00 3.05 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 11 P 0.00 4.39 0.00 2.32 2.30 0.00 3.75 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 2.03 0.00 12 V 7.62 3.56 2.09 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 0.87 0.00 0.00 0.94 0.00 0.00 13 R 7.88 4.02 0.00 1.84 2.05 0.00 3.30 0.00 0.00 3.51 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.72 0.00 14 K 8.42 4.07 0.00 1.92 1.81 0.00 1.70 0.00 0.00 1.63 0.00 0.00 2.94 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.44 1.66 7.81 15 S 7.86 3.89 0.00 4.11 4.02 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 0.00 0.00 0.00 *17 Q 8.09 4.28 0.00 2.14 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5.67 6.98 0.00 0.00 0.00 0.00 0.00 2.47 2.31 0.00 18 I 6.88 4.23 0.99 0.00 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.27 0.84 0.00 0.00 19 F 7.85 4.94 0.00 3.15 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 20 A 8.08 3.87 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 21 G 7.14 3.90 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 0.00 0.00 0.00 22 K 8.43 3.66 0.00 1.32 0.97 0.00 1.10 0.00 0.00 1.17 0.00 0.00 2.77 0.00 0.00 2.78 0.00 0.00 0.00 0.00 0.30 0.87 7.81 23 W 7.66 4.98 0.00 3.43 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 24 T 7.99 4.04 4.43 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 1.63 0.00 0.00 25 L 7.95 4.13 0.00 1.66 1.64 0.80 0.14 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 26 L 8.03 4.17 0.00 2.02 1.96 1.04 1.04 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 27 I 8.16 3.75 2.11 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 1.52 0.77 0.89 0.00 0.00 28 I 7.79 3.73 1.94 0.00 0.00 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.91 0.96 0.00 0.00 29 F 8.30 4.34 0.00 2.95 3.40 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 30 Q 8.03 3.86 0.00 2.07 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.72 0.00 0.00 0.00 0.00 0.00 2.56 2.55 0.00 31 I 7.97 3.72 1.90 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.24 0.99 0.00 0.00 32 N 8.48 3.92 0.00 2.81 2.54 0.00 0.00 7.29 7.44 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 33 R 8.56 4.50 0.00 1.87 1.92 0.00 3.17 0.00 0.00 3.29 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.56 0.00 34 R 7.58 4.76 0.00 1.89 1.91 0.00 3.16 0.00 0.00 3.21 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.56 0.00 35 I 8.11 4.75 1.88 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 1.26 0.66 0.96 0.00 0.00 36 I 8.65 4.76 1.89 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 1.83 1.06 0.00 0.00 37 R 9.06 4.71 0.00 2.29 1.76 0.00 3.32 0.00 0.00 3.23 7.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.46 0.00 38 Y 9.29 4.41 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 39 G 8.27 3.60 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 0.00 0.00 0.00 40 E 8.10 3.98 0.00 2.01 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 2.39 2.37 0.00 41 L 8.02 3.92 0.00 1.75 1.72 0.87 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 0.00 0.00 0.00 0.00 42 K 7.74 3.73 0.00 1.42 1.71 0.00 1.78 0.00 0.00 1.57 0.00 0.00 3.00 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.15 1.35 7.81 43 R 7.62 4.01 0.00 1.97 1.94 0.00 3.20 0.00 0.00 3.28 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.60 0.00 44 A 7.86 4.31 1.33 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 0.00 0.00 45 I 7.06 4.45 1.75 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 1.41 1.04 0.96 0.00 0.00 46 P 0.00 4.21 0.00 2.06 1.99 0.00 3.71 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.09 0.00 47 G 8.94 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 48 I 6.67 3.47 0.71 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.73 -0.36 0.59 0.00 0.00 49 S 8.03 4.39 0.00 3.99 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 50 E 8.85 4.10 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 2.52 2.45 0.00 51 K 7.63 3.85 0.00 1.92 1.75 0.00 1.73 0.00 0.00 1.59 0.00 0.00 2.88 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.45 1.39 7.81 *53 L 7.97 4.11 0.00 1.80 1.71 0.36 0.72 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 54 I 7.97 3.82 2.03 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 1.58 1.68 1.04 0.00 0.00 55 D 8.19 4.40 0.00 2.89 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 56 E 8.14 4.06 0.00 2.15 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 0.00 2.55 2.60 0.00 57 L 8.15 3.90 0.00 1.91 1.56 1.01 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 58 K 8.35 3.96 0.00 1.99 2.02 0.00 1.70 0.00 0.00 1.62 0.00 0.00 2.94 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.50 1.50 7.81 59 F 8.68 4.14 0.00 3.22 3.34 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 60 L 8.53 3.92 0.00 1.72 1.73 1.04 0.98 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 61 C 8.41 4.38 0.00 3.24 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 62 G 8.14 3.63 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 0.00 0.00 0.00 63 K 7.72 4.14 0.00 1.42 1.64 0.00 1.58 0.00 0.00 1.45 0.00 0.00 2.64 0.00 0.00 2.88 0.00 0.00 0.00 0.00 0.67 0.74 7.81 64 G 7.76 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 0.00 0.00 0.00 65 L 8.14 4.62 0.00 1.75 1.78 1.04 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 66 I 7.69 5.14 2.05 0.00 0.00 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.80 0.95 0.00 0.00 67 K 9.59 4.68 0.00 1.74 1.78 0.00 1.67 0.00 0.00 1.60 0.00 0.00 2.83 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.40 1.40 7.81 68 K 8.72 4.83 0.00 2.02 1.76 0.00 1.74 0.00 0.00 1.62 0.00 0.00 3.07 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.19 1.37 7.81 69 K 8.72 4.43 0.00 1.78 1.64 0.00 1.74 0.00 0.00 1.53 0.00 0.00 2.79 0.00 0.00 2.83 0.00 0.00 0.00 0.00 0.85 1.18 7.81 70 Q 8.57 4.76 0.00 1.87 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.90 6.74 0.00 0.00 0.00 0.00 0.00 2.24 2.27 0.00 71 Y 8.96 4.45 0.00 2.85 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 72 P 0.00 4.76 0.00 2.17 2.09 0.00 3.65 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.91 0.00 73 E 7.61 4.82 0.00 2.08 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 2.43 2.44 0.00 74 V 8.14 4.30 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 0.88 0.00 0.00 0.93 0.00 0.00 75 P 0.00 4.54 0.00 2.22 2.03 0.00 3.80 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 1.97 1.94 0.00 76 P 0.00 4.94 0.00 2.10 2.10 0.00 3.76 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 1.98 1.96 0.00 77 R 8.56 4.76 0.00 1.79 1.98 0.00 2.50 0.00 0.00 3.02 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.54 0.00 78 V 8.44 4.84 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 0.73 0.00 0.00 0.92 0.00 0.00 79 E 8.92 4.93 0.00 1.94 1.80 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 2.18 2.21 0.00 80 Y 9.32 5.99 0.00 2.90 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 81 S 8.50 5.20 0.00 3.88 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 82 L 8.47 4.84 0.00 1.59 1.68 1.02 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 83 T 8.43 4.26 4.26 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 0.00 0.00 0.00 1.28 0.00 0.00 84 P 0.00 4.27 0.00 2.06 2.18 0.00 3.71 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 2.04 2.16 0.00 85 L 8.03 4.21 0.00 1.77 1.83 0.95 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 86 G 8.09 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 0.00 0.00 0.00 87 E 8.44 4.11 0.00 2.19 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 2.36 2.66 0.00 88 K 7.67 4.27 0.00 2.05 1.90 0.00 1.85 0.00 0.00 1.66 0.00 0.00 2.99 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.50 1.55 7.81 89 V 7.83 3.79 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 0.65 0.00 0.00 1.16 0.00 0.00 90 L 7.67 4.04 0.00 1.93 1.75 0.95 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 91 P 0.00 4.27 0.00 2.15 2.10 0.00 3.64 0.00 0.00 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.18 0.00 92 I 7.64 3.66 1.80 0.00 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.62 0.69 0.00 0.00 93 I 7.44 3.58 1.99 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 1.39 0.67 0.74 0.00 0.00 94 D 8.44 4.37 0.00 2.83 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 95 E 7.96 4.03 0.00 2.04 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 2.49 2.48 0.00 96 I 7.74 3.68 1.86 0.00 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.55 0.79 0.00 0.00 97 A 7.96 3.85 1.19 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 0.00 0.00 0.00 0.00 0.00 0.00 98 K 7.81 3.97 0.00 1.88 2.09 0.00 1.83 0.00 0.00 1.65 0.00 0.00 3.31 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.47 1.46 7.81 99 F 8.45 4.42 0.00 3.18 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 0.00 100 G 8.20 3.60 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 0.00 0.00 0.00 *102 E 8.08 4.26 0.00 1.94 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 2.16 2.36 0.00 103 N 7.73 4.76 0.00 1.77 2.39 0.00 0.00 6.83 7.62 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 0.00 104 L 7.58 4.28 0.00 1.78 1.51 1.05 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.