NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 K 4.3654 8.3144 122.1405 53.9029 33.8679 175.7432 2 S 4.5146 7.6928 112.8240 57.9959 67.8233 174.5711 3 S 4.1877 8.2900 114.3146 61.1353 62.9192 175.1998 4 K 3.9736 7.9716 122.3518 59.2335 31.9487 178.4947 5 I 3.6799 7.6895 119.7508 64.6118 37.1183 178.0428 6 S 4.0645 7.8891 113.2927 61.4420 62.1849 175.8502 7 E 3.9876 8.0926 121.7592 59.0965 29.3391 178.8051 8 Q 3.9408 8.4569 118.7060 58.9249 28.7939 178.5531 9 L 3.9080 8.1783 120.2261 57.5106 41.6288 179.5116 10 K 3.8971 7.9921 119.5952 59.7415 32.0918 178.6268 11 C 4.1319 7.9943 116.9665 62.9650 27.9202 175.8816 12 C 3.7341 7.9435 118.3432 62.6313 27.4535 176.0050 13 S 4.1694 7.9259 114.8144 61.4120 61.9373 176.4945 14 G 3.6321 7.9617 108.2188 47.7746 0.0000 175.7803 15 I 3.8286 7.9847 121.6775 64.1967 37.2944 177.9441 16 L 4.2833 8.1422 120.0050 58.0319 42.0088 178.3990 17 K 4.2712 8.2813 118.9707 59.4156 32.4316 179.7370 18 E 4.2620 8.3012 120.1481 56.0581 29.4400 177.9243 *20 F 4.6652 8.0826 115.1412 56.4082 41.2786 175.9767 21 A 4.4501 8.2453 123.7703 51.0112 20.6342 177.8589 22 K 3.7809 8.7579 122.3866 59.9256 31.8303 178.6655 23 K 3.8115 8.0931 118.1702 59.3391 32.1948 177.0802 24 H 4.3318 8.1211 112.9858 55.1345 29.2152 175.8787 25 A 4.2661 8.0913 125.7700 54.4592 17.8847 179.8379 26 A 4.0965 7.9300 118.4485 54.4221 18.6250 177.4866 27 Y 4.6487 7.1432 111.8401 56.5905 39.9555 177.0312 28 A 4.4126 7.9244 122.9533 54.0312 18.5196 179.2143 29 W 2.5400 7.2123 115.3479 58.8398 27.6982 176.6002 30 P 3.6092 0.0000 0.0000 63.8385 30.6618 177.2396 31 F 4.6543 7.4422 115.4926 57.5476 39.4080 177.1309 32 Y 4.4606 7.6575 117.9317 59.6040 37.6333 175.9496 33 K 4.8642 6.9414 113.4380 53.3577 36.2985 174.1802 34 P 4.2754 0.0000 0.0000 62.5076 31.7259 176.9330 35 V 3.2528 8.0387 121.3196 63.1818 31.9445 175.5460 36 D 4.4859 8.2853 126.6448 53.4239 39.9367 176.5864 37 V 3.8706 7.9842 118.4753 62.0621 31.9006 177.1840 38 E 4.2067 8.2526 119.0225 57.0699 30.0944 176.8160 39 A 4.2370 7.6660 122.6284 50.9667 19.2178 176.6476 40 L 4.2064 8.2674 122.4535 56.7076 42.4402 177.5429 41 G 4.1328 9.3029 114.4826 45.3776 0.0000 173.7249 42 L 4.7632 7.9153 119.1941 54.7285 41.8024 178.0899 43 H 4.3748 8.3131 116.3860 57.6415 28.2801 175.5231 44 D 4.8085 7.7198 118.3896 53.2481 40.3389 177.2489 45 Y 3.5388 7.9591 122.1862 61.3827 38.5293 177.9861 46 C 4.5381 8.0897 115.2437 62.6050 28.2725 175.3560 47 D 4.4588 8.0839 119.7333 56.7916 40.4795 177.6528 48 I 4.3756 7.0513 117.9055 61.2550 38.2820 175.6330 49 I 4.0570 7.3434 121.5552 59.1276 36.7616 175.3820 50 K 3.9988 8.3572 127.6945 58.7314 32.3621 176.7693 51 H 4.7685 7.5629 114.8065 52.5903 29.2853 170.7332 52 P 4.5816 0.0000 0.0000 62.3065 33.6905 178.1528 *54 D 4.5579 7.9018 117.7965 53.4316 40.3940 177.7862 *56 S 4.6783 8.7908 113.1340 58.9082 64.7742 175.7492 57 T 3.9248 8.3440 116.9352 66.6667 68.0415 176.7673 58 I 3.9588 7.8361 123.0814 63.6520 37.1419 178.3009 59 K 4.0874 8.2570 119.9018 59.9105 32.1486 178.8299 60 S 4.1924 8.2969 115.3043 61.5565 62.6048 176.9422 61 K 3.8830 8.3397 121.4478 59.1233 31.7021 179.3220 62 L 4.2273 8.5142 119.7302 58.2066 41.4499 179.5992 63 E 4.1396 8.2104 116.6826 58.6245 29.3861 178.4950 64 S 4.5767 7.8706 113.1514 57.0710 63.4121 174.0137 65 R 3.8218 7.6780 119.3885 57.4071 27.8093 176.4922 66 E 4.1907 8.2773 116.6284 56.4401 30.2507 174.8099 67 Y 5.0758 7.4271 116.4608 56.9905 39.7304 176.8713 68 R 4.1197 9.4477 125.4721 59.0211 30.4687 176.4062 69 D 4.7000 7.7462 115.5453 51.2638 43.4272 175.5781 70 A 4.1506 8.6494 120.1976 55.4968 18.2120 179.6685 71 Q 4.2808 8.2984 116.2833 59.3360 28.7668 178.6949 72 E 4.0707 8.7260 119.6890 59.1091 29.4886 179.0701 73 F 2.6914 7.8452 120.9728 60.9132 39.3521 177.4770 74 G 3.1842 8.7197 105.4359 47.4804 0.0000 175.4181 75 A 3.9119 7.9830 122.9729 55.0838 18.1414 179.5389 76 D 4.1381 7.3745 116.1638 57.2338 40.9586 178.6791 77 V 2.9496 6.5329 117.6023 65.9431 31.5432 178.1259 78 R 4.0550 7.7020 117.8430 58.6372 29.7110 179.2041 79 L 4.0144 7.8733 118.3813 55.6341 41.9029 178.5699 *81 F 4.4530 8.0391 117.6424 57.0538 40.9992 177.6895 82 S 4.2320 8.3544 116.9306 61.4797 62.4891 176.3214 83 N 4.3068 8.4461 119.7882 56.4712 38.3705 176.9125 84 C 4.2299 7.8887 119.3174 62.8929 31.5897 175.1005 85 Y 4.4460 7.4422 117.0535 60.8961 37.4603 178.2773 86 K 4.1454 8.4489 120.4014 59.6833 32.4506 178.0219 87 Y 4.2187 8.0093 118.5496 59.3891 39.1308 175.4253 88 N 4.5921 7.3274 115.3477 51.0225 40.2259 173.2580 89 P 4.3737 0.0000 0.0000 62.0817 31.9818 176.1724 90 P 4.2366 0.0000 0.0000 65.2739 31.3748 176.8705 91 D 4.7083 7.9265 115.2813 53.1751 40.1178 175.8899 92 H 4.3135 8.2789 121.7230 55.8859 30.3522 176.0101 93 E 4.0958 8.8101 124.2482 59.2616 29.5425 179.5801 94 V 3.6942 8.0903 118.2277 64.2432 32.2373 177.6120 95 V 3.8630 8.1295 120.2577 65.9620 31.6249 178.7774 96 A 4.0935 7.5807 120.2474 52.6796 17.9317 178.9200 *98 A 4.0165 8.1313 124.1097 53.8235 20.7735 180.3729 99 R 3.7974 8.2285 114.7842 59.3143 29.7874 179.3886 100 K 3.6778 7.8287 118.2414 59.3204 31.9217 179.2101 101 L 4.1856 7.7428 120.0983 58.1670 42.1872 178.5797 102 Q 3.5768 8.0287 119.8040 58.6100 28.5111 177.6753 103 D 4.2977 7.7577 119.6444 57.4258 40.9905 178.7430 104 V 3.7606 7.2081 116.5487 66.0070 31.8081 177.4675 105 F 4.4421 8.2901 120.2061 61.3187 39.2783 177.8998 106 E 3.8764 8.5183 115.6251 56.9787 28.8953 179.0449 *108 R 4.2629 7.9524 120.4059 56.3152 32.1205 177.8641 109 F 4.0963 8.2350 118.9604 60.8862 39.4698 176.1878 110 A 3.9807 7.9397 123.0302 54.2804 18.2615 177.6306 111 K 4.1489 7.1889 116.1911 54.4059 30.8321 174.0668 *113 P 4.2221 0.0000 0.0000 62.2200 32.7493 176.6555 114 D 4.2321 8.2455 118.9075 53.8278 39.2265 175.0949 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 K 8.31 4.37 0.00 1.79 1.76 0.00 1.81 0.00 0.00 1.70 0.00 0.00 2.83 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.26 1.01 7.81 2 S 7.69 4.51 0.00 3.89 3.80 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 3 S 8.29 4.19 0.00 3.93 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 4 K 7.97 3.97 0.00 1.82 1.77 0.00 1.77 0.00 0.00 1.79 0.00 0.00 3.04 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.49 1.45 7.81 5 I 7.69 3.68 2.06 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 1.54 0.49 0.99 0.00 0.00 6 S 7.89 4.06 0.00 3.89 3.98 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 7 E 8.09 3.99 0.00 2.15 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 2.29 2.36 0.00 8 Q 8.46 3.94 0.00 2.22 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.57 0.00 0.00 0.00 0.00 0.00 2.32 2.54 0.00 9 L 8.18 3.91 0.00 1.75 1.73 0.99 0.97 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 10 K 7.99 3.90 0.00 2.00 1.97 0.00 1.63 0.00 0.00 1.64 0.00 0.00 2.94 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.43 1.47 7.81 11 C 7.99 4.13 0.00 3.16 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 12 C 7.94 3.73 0.00 2.58 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 13 S 7.93 4.17 0.00 3.89 4.03 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 0.00 0.00 0.00 14 G 7.96 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 15 I 7.98 3.83 2.24 0.00 0.00 1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.80 1.26 0.00 0.00 16 L 8.14 4.28 0.00 2.00 1.94 0.98 1.07 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 17 K 8.28 4.27 0.00 1.96 2.09 0.00 1.89 0.00 0.00 1.68 0.00 0.00 3.01 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.54 1.51 7.81 18 E 8.30 4.26 0.00 2.20 2.14 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 2.52 2.50 0.00 *20 F 8.08 4.67 0.00 3.27 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 21 A 8.25 4.45 1.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.76 3.78 0.00 1.91 1.88 0.00 1.68 0.00 0.00 1.79 0.00 0.00 2.99 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.54 1.62 7.81 23 K 8.09 3.81 0.00 1.75 1.72 0.00 1.78 0.00 0.00 1.66 0.00 0.00 3.16 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.10 1.52 7.81 24 H 8.12 4.33 0.00 3.16 2.96 0.00 5.68 0.00 0.00 0.00 0.00 7.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 A 8.09 4.27 1.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 A 7.93 4.10 1.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 7.14 4.65 0.00 3.09 3.09 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 0.00 0.00 0.00 0.00 28 A 7.92 4.41 1.49 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 29 W 7.21 2.54 0.00 3.37 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 30 P 0.00 3.61 0.00 0.49 1.03 0.00 2.92 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.89 0.44 0.00 31 F 7.44 4.65 0.00 3.05 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 32 Y 7.66 4.46 0.00 3.01 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 33 K 6.94 4.86 0.00 1.85 1.72 0.00 1.83 0.00 0.00 1.77 0.00 0.00 3.03 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.47 1.57 7.81 34 P 0.00 4.28 0.00 2.01 1.97 0.00 3.71 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 2.03 2.26 0.00 35 V 8.04 3.25 1.42 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 -0.31 0.00 0.00 0.56 0.00 0.00 36 D 8.29 4.49 0.00 2.74 2.50 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 37 V 7.98 3.87 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 0.66 0.00 0.00 0.91 0.00 0.00 38 E 8.25 4.21 0.00 2.09 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 2.30 2.38 0.00 39 A 7.67 4.24 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 40 L 8.27 4.21 0.00 1.62 1.63 0.95 1.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 41 G 9.30 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 0.00 0.00 0.00 42 L 7.92 4.76 0.00 1.83 1.55 0.86 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 0.00 0.00 0.00 0.00 43 H 8.31 4.37 0.00 3.28 3.50 0.00 5.69 0.00 0.00 0.00 0.00 6.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 D 7.72 4.81 0.00 2.89 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 45 Y 7.96 3.54 0.00 2.89 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 46 C 8.09 4.54 0.00 2.99 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 47 D 8.08 4.46 0.00 2.89 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 48 I 7.05 4.38 1.88 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 1.54 0.56 0.94 0.00 0.00 49 I 7.34 4.06 0.92 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.69 0.15 0.76 0.00 0.00 50 K 8.36 4.00 0.00 1.61 1.66 0.00 1.67 0.00 0.00 1.66 0.00 0.00 3.01 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.11 1.34 7.81 51 H 7.56 4.77 0.00 3.10 3.14 0.00 5.76 0.00 0.00 0.00 0.00 7.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 P 0.00 4.58 0.00 2.23 2.26 0.00 3.81 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 2.01 2.00 0.00 *54 D 7.90 4.56 0.00 3.08 1.97 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 *56 S 8.79 4.68 0.00 4.23 4.08 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 57 T 8.34 3.92 4.44 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 1.22 0.00 0.00 58 I 7.84 3.96 1.91 0.00 0.00 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 1.25 1.02 0.00 0.00 59 K 8.26 4.09 0.00 2.08 2.12 0.00 1.70 0.00 0.00 1.62 0.00 0.00 3.16 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.53 1.61 7.81 60 S 8.30 4.19 0.00 4.05 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 61 K 8.34 3.88 0.00 1.83 1.05 0.00 1.60 0.00 0.00 1.60 0.00 0.00 2.25 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.43 1.51 7.81 62 L 8.51 4.23 0.00 2.04 1.84 1.12 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 63 E 8.21 4.14 0.00 2.20 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 2.38 0.00 64 S 7.87 4.58 0.00 3.89 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 65 R 7.68 3.82 0.00 1.96 2.01 0.00 3.16 0.00 0.00 3.16 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.55 0.00 66 E 8.28 4.19 0.00 1.73 1.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.15 0.00 67 Y 7.43 5.08 0.00 3.15 3.04 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 0.00 0.00 0.00 68 R 9.45 4.12 0.00 2.08 2.05 0.00 3.21 0.00 0.00 3.31 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.62 0.00 69 D 7.75 4.70 0.00 3.03 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 70 A 8.65 4.15 1.42 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 0.00 0.00 71 Q 8.30 4.28 0.00 2.45 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.86 0.00 0.00 0.00 0.00 0.00 2.52 2.64 0.00 72 E 8.73 4.07 0.00 2.39 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 0.00 2.43 2.66 0.00 73 F 7.85 2.69 0.00 2.51 3.05 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 74 G 8.72 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 0.00 0.00 0.00 75 A 7.98 3.91 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 76 D 7.37 4.14 0.00 2.54 2.57 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 77 V 6.53 2.95 0.72 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 -0.54 0.00 0.00 -0.32 0.00 0.00 78 R 7.70 4.06 0.00 1.76 1.95 0.00 3.22 0.00 0.00 3.17 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.69 0.00 79 L 7.87 4.01 0.00 1.70 1.73 0.98 0.82 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 *81 F 8.04 4.45 0.00 2.94 2.54 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 0.00 0.00 0.00 0.00 82 S 8.35 4.23 0.00 3.83 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 83 N 8.45 4.31 0.00 2.69 2.92 0.00 0.00 6.60 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 84 C 7.89 4.23 0.00 3.14 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 85 Y 7.44 4.45 0.00 3.04 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 86 K 8.45 4.15 0.00 1.87 2.02 0.00 1.80 0.00 0.00 1.60 0.00 0.00 3.03 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.48 1.46 7.81 87 Y 8.01 4.22 0.00 2.88 3.15 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 88 N 7.33 4.59 0.00 2.95 2.68 0.00 0.00 7.09 7.86 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 89 P 0.00 4.37 0.00 2.20 1.96 0.00 3.61 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 2.11 2.05 0.00 90 P 0.00 4.24 0.00 2.03 2.10 0.00 3.66 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 2.02 2.08 0.00 91 D 7.93 4.71 0.00 2.78 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 92 H 8.28 4.31 0.00 3.32 3.23 0.00 5.60 0.00 0.00 0.00 0.00 6.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 E 8.81 4.10 0.00 2.23 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 2.38 2.38 0.00 94 V 8.09 3.69 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 0.61 0.00 0.00 0.65 0.00 0.00 95 V 8.13 3.86 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 1.06 0.00 0.00 1.12 0.00 0.00 96 A 7.58 4.09 1.35 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 0.00 0.00 0.00 *98 A 8.13 4.02 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 99 R 8.23 3.80 0.00 2.01 1.89 0.00 3.06 0.00 0.00 3.05 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.84 0.00 100 K 7.83 3.68 0.00 1.21 0.74 0.00 1.39 0.00 0.00 0.91 0.00 0.00 2.75 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.09 1.32 7.81 101 L 7.74 4.19 0.00 2.02 1.66 1.08 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 102 Q 8.03 3.58 0.00 0.93 1.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.52 0.00 0.00 0.00 0.00 0.00 2.23 2.27 0.00 103 D 7.76 4.30 0.00 2.81 2.69 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.21 3.76 2.31 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 0.85 0.00 0.00 0.93 0.00 0.00 105 F 8.29 4.44 0.00 3.34 3.32 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 0.00 106 E 8.52 3.88 0.00 1.95 1.93 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 2.69 2.54 0.00 *108 R 7.95 4.26 0.00 1.89 2.06 0.00 3.33 0.00 0.00 3.29 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.64 0.00 109 F 8.24 4.10 0.00 2.06 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 0.00 110 A 7.94 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 0.00 111 K 7.19 4.15 0.00 1.67 1.76 0.00 1.74 0.00 0.00 1.68 0.00 0.00 2.95 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.39 1.52 7.81 *113 P 0.00 4.22 0.00 2.03 1.99 0.00 3.60 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 2.05 0.00 114 D 8.25 4.23 0.00 2.66 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 * Residues marked with a * may have inaccurate shift predictions.