NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 D 4.5874 8.2233 120.2842 52.8302 41.6180 177.0473 4 Y 4.4533 7.5901 118.8499 60.7824 38.0827 176.4171 5 S 4.2971 8.7207 117.2741 62.2666 63.9674 176.5856 6 E 4.1429 7.7785 114.1634 57.9549 29.7735 180.6331 7 L 4.1401 8.1080 118.4360 55.2504 41.9857 177.9038 8 E 3.9057 8.8284 124.0940 58.8662 29.7971 177.8487 9 I 3.7611 7.4513 117.9061 63.6538 38.5054 176.5649 10 F 4.7609 8.2259 118.9767 57.7973 39.4285 175.5268 11 E 3.7855 9.0736 118.5007 57.5328 26.6166 175.1154 12 G 3.9769 8.4062 102.6864 46.1350 0.0000 174.7891 13 N 4.8483 7.9239 118.7577 51.1034 40.0630 172.9161 14 P 4.4557 0.0000 0.0000 64.2336 31.5850 177.7875 15 L 4.0414 7.9582 121.7417 59.0489 42.1112 179.2638 16 D 4.6420 8.0352 119.0430 57.8070 39.7305 180.2706 17 K 4.4006 7.7946 116.3222 59.2499 32.1448 179.2398 18 W 4.1723 8.5821 129.1907 60.6126 30.6472 177.6275 19 N 4.1973 8.4626 116.5400 56.4784 37.8003 176.7716 20 D 4.4601 7.7926 117.7700 57.4559 41.6286 178.1601 21 I 3.8347 7.7543 120.1390 64.4113 37.0635 178.1573 22 I 3.3270 7.5403 122.1238 63.6198 36.6009 177.7228 23 F 4.6576 7.8267 115.1721 58.0815 38.7609 176.0160 24 H 4.6808 7.6704 113.3493 55.5962 31.3202 173.7904 25 A 4.3499 8.3497 122.2586 50.6947 19.3410 177.5608 26 S 4.3079 8.4417 116.7873 59.1337 64.7897 176.1449 27 K 3.8976 8.7810 130.9404 60.5550 31.3947 179.7971 *28 K 4.0688 8.0743 123.9866 60.0261 31.4593 181.1753 29 L 4.1538 7.5437 118.9986 57.6694 41.0921 179.9200 30 S 4.0213 8.2398 117.5488 62.1258 62.7568 177.6038 31 K 4.0379 8.5674 129.1745 60.1493 31.5131 181.5679 *32 K 4.1275 8.0071 125.0999 59.7179 31.5401 180.7007 33 E 4.1588 8.3918 121.1221 59.0846 29.5373 178.9187 34 L 4.0790 8.1700 119.3375 57.8241 41.5946 179.1417 35 E 3.9299 8.2902 119.3004 59.0382 29.4791 178.9268 36 R 3.8801 7.8122 118.5616 59.3948 30.1503 178.5583 37 L 4.0530 7.9941 118.8648 57.6553 41.5246 179.5008 38 L 3.9980 8.2190 119.2202 57.8041 41.5383 179.1199 39 E 3.9223 8.5018 119.5336 59.1079 29.4229 178.9049 40 L 3.9376 7.9350 119.0853 57.7803 41.6815 179.2101 41 L 3.9147 8.1208 120.0807 58.0537 41.9535 178.8816 42 A 3.9774 8.2938 120.9506 55.0224 18.3457 179.6284 43 L 3.9053 8.2806 117.9160 57.9941 41.5958 179.0922 44 C 4.0159 8.2047 118.7225 62.7251 31.5985 175.5936 45 E 3.8185 8.3355 120.0601 59.6765 29.0548 179.4582 46 T 3.8666 8.0661 115.8426 66.5536 68.4153 176.3124 47 F 4.1935 8.3288 122.4742 61.4081 39.2913 177.1069 48 I 3.4442 7.4668 119.3073 64.5157 36.7565 178.3301 49 E 3.8942 7.9340 118.7992 59.1639 29.0446 179.3224 50 K 3.8712 8.1948 119.2951 59.0949 32.3958 177.7769 51 E 3.9039 7.9132 117.0968 55.2214 30.9845 174.8988 52 D 4.7159 7.2313 116.3392 55.5589 39.5977 173.0744 53 L 4.7333 8.2091 116.6726 54.1174 43.7801 178.7403 54 E 4.0491 8.5434 120.9455 59.8033 29.0986 179.1924 55 E 4.0159 8.1517 116.6499 59.5691 29.2920 179.1425 56 K 4.0253 8.0623 119.1368 58.8467 32.0662 178.9905 57 F 4.3868 8.7277 121.6178 61.2743 39.2244 177.2702 58 E 3.9636 8.4740 118.5247 59.1393 29.3119 179.3501 59 S 4.2114 7.9056 114.4052 60.9535 63.0777 176.4003 60 F 4.1140 7.6613 122.5837 61.0736 39.4790 176.7470 61 A 3.8955 8.3005 123.3624 55.5286 17.5461 180.4032 62 K 3.9429 7.8410 121.9783 59.5519 31.8338 181.8182 63 A 4.1928 7.8082 120.3552 54.7067 17.9257 179.3507 64 L 3.7730 7.0841 120.4955 59.0900 42.1606 179.7860 65 R 4.0811 7.5951 120.8225 61.4557 29.3488 179.9428 66 I 4.2768 7.5508 114.2310 60.3050 37.0291 177.9189 67 D 4.6983 8.0679 122.1573 53.7471 41.0767 177.5566 68 E 4.3561 8.5773 128.2878 60.5366 29.6591 175.2835 69 E 4.1758 8.2231 118.1538 59.4432 29.5611 178.9816 70 L 3.9328 7.7119 119.0883 57.8990 41.9516 178.4707 71 Q 3.9195 7.9640 118.1383 59.7197 28.7012 179.6721 72 Q 3.9974 7.8534 117.5621 58.4540 28.5335 178.5701 73 K 3.9165 7.8243 121.1477 59.5039 32.1569 178.9901 74 I 3.7715 8.0084 120.2158 64.4653 37.0767 178.1411 75 E 3.9181 8.1347 119.4658 59.4153 29.2253 179.4940 76 S 4.0255 8.2555 113.2376 61.4442 62.5347 176.2868 77 R 3.9018 7.7218 121.2883 59.0828 29.7808 178.3472 78 K 3.7368 8.1263 118.4881 59.8870 32.0570 179.1842 79 T 3.7092 7.7084 115.5828 66.7136 68.4695 176.3305 80 D 4.3122 7.9417 120.5299 57.4150 40.8257 178.8223 81 I 3.5973 8.0849 120.4859 64.4566 37.0537 178.6182 82 V 3.0559 7.5564 118.8089 65.8344 31.2407 177.9929 83 I 3.5971 7.6954 119.5745 64.5144 36.9578 178.2414 84 Q 3.9563 7.9625 120.0943 58.9973 28.8733 178.0076 85 S 4.5910 8.1914 115.6747 61.3736 62.5340 176.2074 86 M 4.2158 8.5743 121.2591 58.2357 31.6004 178.6366 87 A 4.0416 8.2986 121.0504 55.2900 18.6763 179.3927 88 N 4.2846 8.6729 115.3819 56.4961 38.4811 177.8140 89 I 3.7112 7.8771 121.0558 64.5037 37.0619 178.4984 90 L 3.9981 8.2156 118.7294 57.8443 41.4368 179.3122 91 S 4.3340 8.2340 112.8736 61.2532 62.4427 176.1707 92 G 3.7282 7.7508 106.5856 46.8688 0.0000 173.4796 93 L 4.1802 7.4749 125.4513 55.0897 41.6005 176.7668 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 D 8.22 4.59 0.00 2.79 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 4 Y 7.59 4.45 0.00 3.20 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 5 S 8.72 4.30 0.00 3.94 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 6 E 7.78 4.14 0.00 2.09 1.87 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 2.26 2.16 0.00 7 L 8.11 4.14 0.00 1.69 1.40 0.98 0.78 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 8 E 8.83 3.91 0.00 1.90 1.96 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 2.29 2.31 0.00 9 I 7.45 3.76 1.59 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 1.29 0.78 -0.15 0.00 0.00 10 F 8.23 4.76 0.00 3.45 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 E 9.07 3.79 0.00 2.16 2.06 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 2.25 2.31 0.00 12 G 8.41 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 0.00 0.00 0.00 13 N 7.92 4.85 0.00 2.80 2.71 0.00 0.00 7.23 7.52 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 14 P 0.00 4.46 0.00 1.87 1.14 0.00 3.59 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 1.85 0.00 15 L 7.96 4.04 0.00 1.67 1.71 1.00 1.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 16 D 8.04 4.64 0.00 2.77 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 17 K 7.79 4.40 0.00 2.36 2.09 0.00 1.75 0.00 0.00 1.57 0.00 0.00 2.82 0.00 0.00 2.77 0.00 0.00 0.00 0.00 1.45 1.31 7.81 18 W 8.58 4.17 0.00 3.43 3.45 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 19 N 8.46 4.20 0.00 3.11 3.08 0.00 0.00 6.72 8.22 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 20 D 7.79 4.46 0.00 2.91 2.91 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 21 I 7.75 3.83 1.93 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.79 0.86 0.00 0.00 22 I 7.54 3.33 1.10 0.00 0.00 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.31 -0.01 -0.19 0.00 0.00 23 F 7.83 4.66 0.00 3.06 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 24 H 7.67 4.68 0.00 3.30 3.31 0.00 5.85 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 A 8.35 4.35 1.25 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 0.00 0.00 0.00 0.00 0.00 0.00 26 S 8.44 4.31 0.00 4.03 3.99 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 27 K 8.78 3.90 0.00 1.78 1.87 0.00 1.81 0.00 0.00 1.85 0.00 0.00 2.92 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.45 1.09 7.81 *28 K 8.07 4.07 0.00 1.75 1.86 0.00 1.76 0.00 0.00 1.82 0.00 0.00 2.89 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.45 1.12 7.81 29 L 7.54 4.15 0.00 1.79 1.71 0.89 0.90 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 30 S 8.24 4.02 0.00 3.79 3.65 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 31 K 8.57 4.04 0.00 1.71 1.82 0.00 1.82 0.00 0.00 1.68 0.00 0.00 2.92 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.37 1.33 7.81 *32 K 8.01 4.13 0.00 1.77 1.85 0.00 1.78 0.00 0.00 1.57 0.00 0.00 2.83 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.38 1.33 7.81 33 E 8.39 4.16 0.00 2.14 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 0.00 2.37 2.51 0.00 34 L 8.17 4.08 0.00 1.69 1.72 0.75 1.16 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 35 E 8.29 3.93 0.00 2.18 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 2.31 2.32 0.00 36 R 7.81 3.88 0.00 2.09 2.14 0.00 3.16 0.00 0.00 3.38 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.68 0.00 37 L 7.99 4.05 0.00 1.99 1.74 1.17 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 0.00 0.00 0.00 0.00 0.00 0.00 38 L 8.22 4.00 0.00 1.86 1.73 0.94 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 39 E 8.50 3.92 0.00 2.14 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 2.30 2.35 0.00 40 L 7.94 3.94 0.00 2.06 1.69 0.97 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 41 L 8.12 3.91 0.00 1.77 1.84 0.95 0.93 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 42 A 8.29 3.98 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 43 L 8.28 3.91 0.00 1.89 1.69 0.95 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 44 C 8.20 4.02 0.00 3.07 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 45 E 8.34 3.82 0.00 2.09 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 2.23 2.51 0.00 46 T 8.07 3.87 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 1.23 0.00 0.00 47 F 8.33 4.19 0.00 3.13 3.22 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 48 I 7.47 3.44 1.74 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 1.50 0.19 0.72 0.00 0.00 49 E 7.93 3.89 0.00 2.14 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 0.00 2.39 2.28 0.00 50 K 8.19 3.87 0.00 1.85 1.80 0.00 1.84 0.00 0.00 1.58 0.00 0.00 2.97 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.42 1.59 7.81 51 E 7.91 3.90 0.00 1.42 1.56 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 1.86 2.11 0.00 52 D 7.23 4.72 0.00 2.72 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 53 L 8.21 4.73 0.00 1.58 1.58 0.77 1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 54 E 8.54 4.05 0.00 2.07 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 0.00 2.42 2.45 0.00 55 E 8.15 4.02 0.00 2.18 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 2.35 0.00 56 K 8.06 4.03 0.00 2.11 1.94 0.00 1.78 0.00 0.00 1.74 0.00 0.00 2.83 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.53 1.06 7.81 57 F 8.73 4.39 0.00 3.11 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 58 E 8.47 3.96 0.00 2.25 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 2.37 2.59 0.00 59 S 7.91 4.21 0.00 4.05 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 60 F 7.66 4.11 0.00 3.09 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 61 A 8.30 3.90 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 K 7.84 3.94 0.00 1.73 1.83 0.00 1.82 0.00 0.00 1.65 0.00 0.00 2.88 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.37 1.32 7.81 63 A 7.81 4.19 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 64 L 7.08 3.77 0.00 1.52 1.77 0.82 0.82 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 65 R 7.60 4.08 0.00 1.99 1.84 0.00 3.30 0.00 0.00 3.26 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.52 0.00 66 I 7.55 4.28 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 1.30 1.17 0.91 0.00 0.00 67 D 8.07 4.70 0.00 2.73 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 68 E 8.58 4.36 0.00 2.01 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 2.31 1.82 0.00 69 E 8.22 4.18 0.00 2.16 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 2.39 2.35 0.00 70 L 7.71 3.93 0.00 1.89 1.51 0.79 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 0.00 0.00 0.00 0.00 71 Q 7.96 3.92 0.00 2.24 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.59 0.00 0.00 0.00 0.00 0.00 2.34 2.67 0.00 72 Q 7.85 4.00 0.00 2.10 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.80 0.00 0.00 0.00 0.00 0.00 2.36 2.34 0.00 73 K 7.82 3.92 0.00 2.06 1.97 0.00 1.75 0.00 0.00 1.65 0.00 0.00 2.86 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.44 1.36 7.81 74 I 8.01 3.77 1.98 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.61 0.90 0.00 0.00 75 E 8.13 3.92 0.00 2.18 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 2.30 2.45 0.00 76 S 8.26 4.03 0.00 3.92 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 77 R 7.72 3.90 0.00 1.91 1.90 0.00 3.19 0.00 0.00 3.18 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.66 0.00 78 K 8.13 3.74 0.00 2.03 1.74 0.00 1.69 0.00 0.00 1.71 0.00 0.00 2.86 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.35 1.43 7.81 79 T 7.71 3.71 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 1.11 0.00 0.00 80 D 7.94 4.31 0.00 2.85 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 81 I 8.08 3.60 1.93 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.58 0.73 0.00 0.00 82 V 7.56 3.06 1.92 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 0.94 0.00 0.00 -0.13 0.00 0.00 83 I 7.70 3.60 1.92 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 0.79 0.11 0.93 0.00 0.00 84 Q 7.96 3.96 0.00 2.18 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.79 0.00 0.00 0.00 0.00 0.00 2.35 2.41 0.00 85 S 8.19 4.59 0.00 4.15 4.29 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 86 M 8.57 4.22 0.00 2.27 2.41 0.00 0.00 0.00 0.00 0.00 2.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3.13 2.78 0.00 87 A 8.30 4.04 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 88 N 8.67 4.28 0.00 3.00 2.90 0.00 0.00 7.08 6.92 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 89 I 7.88 3.71 1.88 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 1.50 0.89 0.88 0.00 0.00 90 L 8.22 4.00 0.00 1.62 1.75 0.96 0.94 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 91 S 8.23 4.33 0.00 4.05 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 92 G 7.75 3.73 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 0.00 0.00 0.00 93 L 7.47 4.18 0.00 1.67 1.60 0.92 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.