NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 S 4.5873 8.1933 115.5797 58.3070 63.8831 172.3207 3 V 4.9237 8.5444 119.6602 59.4793 35.5590 173.6270 4 T 4.6251 10.5236 121.7032 62.1263 72.4000 172.7738 5 Q 5.1437 8.7570 125.7735 53.3069 29.6288 174.4132 6 P 4.4006 0.0000 0.0000 64.6045 31.5361 176.4375 7 D 4.8626 7.3465 119.2293 52.1940 42.5931 175.8400 8 A 4.2526 8.8183 126.6065 54.5793 19.3617 177.1479 9 R 5.1439 7.8875 111.6027 54.5476 34.0116 175.4775 10 V 4.5160 8.9475 121.3597 61.7344 35.3300 173.7395 11 T 5.1841 8.6001 123.4414 61.9586 71.3519 173.7586 12 V 4.5775 8.7583 118.0578 59.5713 36.6667 174.7932 13 S 4.6722 8.5348 119.4629 57.7217 64.0401 173.4917 14 E 3.9675 8.8704 125.0527 58.2690 29.7014 176.5472 15 G 4.0079 9.3902 114.1393 44.5327 0.0000 173.5806 16 A 4.3857 7.8956 121.5235 51.2343 20.2598 176.9459 17 S 4.8382 8.3042 114.7387 57.4594 64.1920 173.8784 18 L 4.7399 8.7798 124.6501 53.3346 45.2860 175.1593 19 Q 4.6920 8.4025 125.3064 54.6480 31.9611 173.5144 20 L 4.7059 8.2888 126.8348 53.0513 43.9355 176.2978 21 R 4.5261 8.6325 122.9176 55.9305 31.8391 176.7040 22 C 5.2180 9.1245 121.2993 55.5869 45.5171 172.5986 23 K 5.5122 9.6903 126.1146 54.7734 34.8236 174.7517 24 Y 5.2208 8.7475 120.9638 55.2249 41.6651 174.7257 25 S 4.4649 9.0120 116.0139 57.2708 65.0269 172.9932 26 Y 4.7573 8.4380 125.0887 56.6570 41.6185 174.4432 27 S 4.0828 8.5458 123.9012 61.6378 63.1777 174.8305 28 A 4.1540 6.5679 120.2224 51.5953 19.0131 176.2308 29 T 3.7954 8.3689 114.9437 63.2307 68.4744 172.5983 30 P 4.0053 0.0000 0.0000 62.4332 32.0064 175.3024 31 Y 4.2324 8.0011 121.3289 56.1322 39.7694 174.3244 32 L 4.8532 7.3732 123.7567 53.1422 44.0648 176.0062 33 F 5.5871 9.6169 120.3011 55.8808 44.4036 173.6057 34 W 5.7409 9.1980 119.1896 55.5303 32.8917 174.2478 35 Y 5.4000 10.1059 122.3247 56.1108 41.4405 174.8780 36 V 4.2925 8.9164 122.0677 59.7466 34.7617 174.4502 37 Q 4.5870 8.5390 124.6459 54.4713 31.5175 173.6223 38 Y 4.7064 8.4132 124.6982 56.7215 39.7066 173.2859 39 P 3.9968 0.0000 0.0000 63.3126 31.9792 175.9267 40 R 3.8910 8.7636 120.6986 57.1492 27.7457 175.7461 41 Q 4.5945 7.7412 113.9533 53.9956 32.9689 175.1079 42 G 3.9756 8.3374 106.9467 45.0085 0.0000 171.6515 43 P 4.8274 0.0000 0.0000 62.4706 32.2481 176.2497 44 Q 4.8834 9.1869 122.5992 53.6631 32.0895 174.8269 45 L 3.5082 8.7472 125.9642 55.5122 42.3649 175.5321 46 L 4.5507 9.0131 128.9761 56.1004 43.6169 175.7240 47 L 4.6905 7.5263 116.4061 55.0857 43.4013 172.8839 48 K 5.0311 8.4356 117.7582 55.7223 36.3068 174.7124 49 Y 4.3581 8.1876 121.4456 56.6027 41.4170 173.8759 50 Y 4.4062 7.8402 122.8099 58.5975 39.9675 175.9016 51 S 4.2052 6.6255 109.7380 58.8635 66.3447 175.7069 52 G 3.9191 8.5784 107.9934 45.4990 0.0000 174.4898 53 D 4.4064 8.9458 125.6242 54.1345 41.3009 174.7368 54 P 4.4038 0.0000 0.0000 64.6013 32.5135 175.6071 55 V 4.7687 8.1614 121.0732 61.4692 32.8536 175.1354 56 V 4.5873 8.6619 121.6516 59.8895 34.3381 174.9662 57 Q 4.8676 8.7185 122.1946 54.4176 30.9353 174.8884 58 G 4.5275 9.0434 109.7465 42.9542 0.0000 172.2841 59 V 3.9463 8.4085 118.6870 63.2047 32.2904 174.7226 60 N 4.0941 9.4167 117.2481 55.0348 36.3167 174.3766 61 G 3.9323 7.9275 99.5446 46.9066 0.0000 172.9081 62 F 5.1519 7.6927 116.3324 55.4808 42.3096 175.3876 63 E 5.2285 8.9136 118.3436 55.4915 33.3617 173.6394 64 A 4.8862 8.6810 121.3134 50.4597 23.7102 174.6050 65 E 5.1283 8.5689 119.4230 54.3287 32.6565 174.5801 66 F 5.1153 9.5041 130.5504 58.0637 40.4653 175.1349 67 S 3.9658 8.4560 120.2139 55.9008 63.6330 173.9825 68 K 3.7540 8.1386 127.2378 58.4634 32.1169 178.0420 69 S 4.1515 7.9169 111.3455 61.6202 62.6963 174.9192 70 N 4.3525 8.2183 118.2646 52.9676 39.2500 174.5136 71 S 3.3601 8.0345 113.7389 60.3265 61.1146 171.0337 72 S 5.4508 7.5412 112.0442 56.3945 67.1891 174.3918 73 F 6.1567 8.5293 120.3060 57.9973 38.8378 174.1422 74 H 4.8550 8.2136 118.4998 56.1897 30.4913 176.3939 75 L 4.4095 8.6057 124.9326 54.1443 43.9269 175.1399 76 R 5.0038 8.8534 123.1640 54.9702 34.3106 173.5854 77 K 4.7415 8.7896 124.6026 53.7631 35.1067 177.1263 78 A 3.8879 8.5943 130.1373 54.8426 18.7877 176.6024 79 S 4.6431 7.4019 110.9964 57.2372 64.9763 174.0539 80 V 4.0761 8.7612 121.9168 61.3875 33.1925 175.1303 81 H 5.1198 9.0704 119.2555 53.7133 32.9270 174.9289 82 R 3.9620 8.8067 117.7573 59.8537 30.0308 179.6184 83 S 4.1768 8.2793 112.2883 61.8804 62.8076 175.2371 84 D 4.9273 8.1286 117.7166 55.6238 40.7805 176.5981 85 S 4.6373 8.5593 116.1306 58.7456 63.1318 173.3186 86 A 4.3797 8.0377 126.0765 51.9861 23.3499 173.6494 87 V 4.5985 7.4320 115.5064 61.5746 34.0601 175.1418 88 Y 5.0048 9.1972 125.6510 56.2525 40.5652 174.5213 89 F 5.3279 9.8337 123.3088 55.9283 42.2692 173.6454 90 C 4.2656 8.7416 122.7932 54.8453 43.9533 172.0385 91 A 5.1524 8.9534 126.8477 50.3516 22.8099 175.1448 92 V 4.7321 8.0657 120.4594 59.4054 34.8544 174.8484 93 S 4.0689 9.3796 119.3695 58.1707 62.7775 171.7838 *99 D 4.9007 8.7841 128.6144 52.8779 41.6099 174.7967 100 P 4.4480 0.0000 0.0000 61.9532 31.4450 174.5247 101 P 4.6515 0.0000 0.0000 62.0579 31.8049 173.6900 102 P 4.6846 0.0000 0.0000 63.0322 31.7911 175.8002 103 L 4.4234 8.0073 118.7714 54.4612 42.8171 175.7910 104 L 4.5454 8.1746 123.2906 53.4828 44.6648 175.3807 105 T 4.5258 8.2622 122.8895 61.9407 70.4219 174.2852 106 F 4.6245 8.9159 125.4264 56.7367 40.5629 175.5543 107 G 4.2794 8.7042 108.4058 44.9974 0.0000 175.0007 108 S 4.1997 8.8365 113.6831 59.3509 63.3291 175.7764 109 G 3.6856 8.3315 105.1285 45.8012 0.0000 172.7822 110 T 4.8141 7.9124 114.7325 61.5617 72.9145 173.0694 111 K 4.6729 9.2917 128.6814 55.4825 33.9765 175.1978 112 V 4.8673 9.3266 128.0915 61.2729 33.8911 174.1054 113 I 4.9275 8.8720 129.2706 59.4478 39.6850 174.7765 114 V 5.3984 8.5448 127.0857 59.1477 33.5413 175.9465 115 L 4.3346 8.4248 122.1625 54.9891 41.3704 176.5518 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 2 S 8.19 4.59 0.00 4.01 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 3 V 8.54 4.92 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 0.77 0.00 0.00 1.00 0.00 0.00 4 T 10.52 4.63 4.30 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 1.26 0.00 0.00 5 Q 8.76 5.14 0.00 2.07 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.87 0.00 0.00 0.00 0.00 0.00 2.41 2.37 0.00 6 P 0.00 4.40 0.00 2.20 2.24 0.00 4.00 0.00 0.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.05 0.00 7 D 7.35 4.86 0.00 2.88 2.64 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 8 A 8.82 4.25 1.31 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 0.00 0.00 0.00 9 R 7.89 5.14 0.00 1.67 1.81 0.00 3.19 0.00 0.00 3.17 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.60 0.00 10 V 8.95 4.52 2.07 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 1.01 0.00 0.00 0.93 0.00 0.00 11 T 8.60 5.18 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 12 V 8.76 4.58 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 0.73 0.00 0.00 0.90 0.00 0.00 13 S 8.53 4.67 0.00 3.76 3.77 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.87 3.97 0.00 1.93 1.89 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 2.33 2.53 0.00 15 G 9.39 4.01 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 0.00 0.00 0.00 16 A 7.90 4.39 1.24 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 0.00 0.00 17 S 8.30 4.84 0.00 3.70 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 18 L 8.78 4.74 0.00 1.56 1.27 0.81 0.21 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 19 Q 8.40 4.69 0.00 1.95 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.67 6.48 0.00 0.00 0.00 0.00 0.00 2.29 2.31 0.00 20 L 8.29 4.71 0.00 1.23 1.61 0.52 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.00 0.00 0.00 0.00 0.00 0.00 21 R 8.63 4.53 0.00 1.69 1.78 0.00 3.11 0.00 0.00 3.09 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.51 0.00 22 C 9.12 5.22 0.00 3.19 3.37 0.00 0.00 0.00 0.00 0.00 0.00 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 K 9.69 5.51 0.00 1.69 1.67 0.00 1.75 0.00 0.00 1.80 0.00 0.00 2.89 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.46 1.54 7.81 24 Y 8.75 5.22 0.00 3.02 3.06 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 25 S 9.01 4.46 0.00 3.87 3.89 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 26 Y 8.44 4.76 0.00 3.02 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 27 S 8.55 4.08 0.00 3.66 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 28 A 6.57 4.15 1.16 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 0.00 0.00 29 T 8.37 3.80 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 0.39 0.00 0.00 30 P 0.00 4.01 0.00 1.54 1.74 0.00 3.58 0.00 0.00 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 2.05 0.00 31 Y 8.00 4.23 0.00 3.01 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 32 L 7.37 4.85 0.00 0.27 0.71 0.26 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 33 F 9.62 5.59 0.00 3.05 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 34 W 9.20 5.74 0.00 3.29 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 35 Y 10.11 5.40 0.00 3.22 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 36 V 8.92 4.29 1.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.68 0.00 0.00 -0.46 0.00 0.00 37 Q 8.54 4.59 0.00 2.15 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 7.00 0.00 0.00 0.00 0.00 0.00 2.24 2.44 0.00 38 Y 8.41 4.71 0.00 2.98 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 39 P 0.00 4.00 0.00 2.10 2.02 0.00 4.00 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.22 0.00 40 R 8.76 3.89 0.00 1.95 2.00 0.00 3.16 0.00 0.00 3.24 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.65 0.00 41 Q 7.74 4.59 0.00 2.37 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.95 0.00 0.00 0.00 0.00 0.00 2.33 2.48 0.00 42 G 8.34 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 43 P 0.00 4.83 0.00 1.77 1.93 0.00 3.48 0.00 0.00 3.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.87 0.00 44 Q 9.19 4.88 0.00 2.13 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.99 0.00 0.00 0.00 0.00 0.00 2.36 2.36 0.00 45 L 8.75 3.51 0.00 1.47 1.52 0.42 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 46 L 9.01 4.55 0.00 1.86 1.60 0.72 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 0.00 0.00 0.00 0.00 0.00 0.00 47 L 7.53 4.69 0.00 1.84 1.76 1.12 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 48 K 8.44 5.03 0.00 1.06 1.74 0.00 1.18 0.00 0.00 1.60 0.00 0.00 2.51 0.00 0.00 2.56 0.00 0.00 0.00 0.00 1.06 0.68 7.81 49 Y 8.19 4.36 0.00 3.14 2.27 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 50 Y 7.84 4.41 0.00 2.73 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 51 S 6.63 4.21 0.00 3.90 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 52 G 8.58 3.92 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 0.00 0.00 0.00 53 D 8.95 4.41 0.00 2.71 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 54 P 0.00 4.40 0.00 2.27 2.38 0.00 3.78 0.00 0.00 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.01 0.00 55 V 8.16 4.77 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 0.80 0.00 0.00 0.95 0.00 0.00 56 V 8.66 4.59 2.19 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 1.06 0.00 0.00 1.16 0.00 0.00 57 Q 8.72 4.87 0.00 1.94 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.76 6.75 0.00 0.00 0.00 0.00 0.00 2.29 2.29 0.00 58 G 9.04 4.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 V 8.41 3.95 2.19 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 1.08 0.00 0.00 0.99 0.00 0.00 60 N 9.42 4.09 0.00 3.29 3.18 0.00 0.00 6.97 7.65 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 61 G 7.93 3.93 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 0.00 0.00 0.00 0.00 0.00 0.00 62 F 7.69 5.15 0.00 3.19 2.85 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 63 E 8.91 5.23 0.00 2.11 2.15 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 2.11 2.19 0.00 64 A 8.68 4.89 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 E 8.57 5.13 0.00 2.04 1.76 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 2.17 2.22 0.00 66 F 9.50 5.12 0.00 2.40 2.43 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 67 S 8.46 3.97 0.00 3.74 3.53 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.14 3.75 0.00 1.76 1.75 0.00 1.81 0.00 0.00 2.51 0.00 0.00 3.13 0.00 0.00 3.32 0.00 0.00 0.00 0.00 1.45 1.46 7.81 69 S 7.92 4.15 0.00 3.96 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 70 N 8.22 4.35 0.00 2.62 2.78 0.00 0.00 7.49 8.25 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 71 S 8.03 3.36 0.00 3.77 3.39 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 72 S 7.54 5.45 0.00 3.76 3.89 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 73 F 8.53 6.16 0.00 3.07 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 74 H 8.21 4.86 0.00 3.16 3.20 0.00 5.68 0.00 0.00 0.00 0.00 6.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 L 8.61 4.41 0.00 0.27 0.38 0.35 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.02 0.00 0.00 0.00 0.00 0.00 0.00 76 R 8.85 5.00 0.00 1.71 1.56 0.00 3.02 0.00 0.00 3.02 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 1.58 0.00 77 K 8.79 4.74 0.00 0.81 1.13 0.00 0.61 0.00 0.00 1.26 0.00 0.00 2.76 0.00 0.00 2.65 0.00 0.00 0.00 0.00 0.93 0.87 7.81 78 A 8.59 3.89 1.21 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 0.00 0.00 79 S 7.40 4.64 0.00 3.77 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 V 8.76 4.08 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 0.58 0.00 0.00 0.91 0.00 0.00 81 H 9.07 5.12 0.00 3.06 3.16 0.00 5.64 0.00 0.00 0.00 0.00 6.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 R 8.81 3.96 0.00 1.93 2.03 0.00 3.16 0.00 0.00 3.18 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.65 0.00 83 S 8.28 4.18 0.00 3.92 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 84 D 8.13 4.93 0.00 2.93 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 85 S 8.56 4.64 0.00 4.11 3.92 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 A 8.04 4.38 0.96 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 0.00 0.00 87 V 7.43 4.60 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 0.41 0.00 0.00 0.88 0.00 0.00 88 Y 9.20 5.00 0.00 2.99 3.03 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 89 F 9.83 5.33 0.00 3.27 3.28 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 90 C 8.74 4.27 0.00 1.72 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 91 A 8.95 5.15 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.07 4.73 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 0.49 0.00 0.00 0.51 0.00 0.00 93 S 9.38 4.07 0.00 4.33 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 *99 D 8.78 4.90 0.00 2.66 2.37 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.45 0.00 2.30 2.27 0.00 3.81 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 2.11 2.04 0.00 101 P 0.00 4.65 0.00 2.03 1.91 0.00 3.77 0.00 0.00 4.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.14 2.17 0.00 102 P 0.00 4.68 0.00 2.12 2.06 0.00 3.73 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 1.94 0.00 103 L 8.01 4.42 0.00 1.71 1.60 0.92 0.78 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 0.00 104 L 8.17 4.55 0.00 1.39 1.15 0.37 0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.00 0.00 0.00 0.00 0.00 0.00 105 T 8.26 4.53 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 1.22 0.00 0.00 106 F 8.92 4.62 0.00 2.75 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 0.00 107 G 8.70 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 0.00 0.00 0.00 0.00 108 S 8.84 4.20 0.00 4.08 4.10 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 0.00 0.00 0.00 109 G 8.33 3.69 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 0.00 0.00 0.00 110 T 7.91 4.81 4.36 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 1.32 0.00 0.00 111 K 9.29 4.67 0.00 1.79 1.69 0.00 1.61 0.00 0.00 1.59 0.00 0.00 2.82 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.42 1.40 7.81 112 V 9.33 4.87 2.34 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 0.93 0.00 0.00 0.87 0.00 0.00 113 I 8.87 4.93 1.89 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 1.32 0.70 0.94 0.00 0.00 114 V 8.54 5.40 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 0.74 0.00 0.00 1.01 0.00 0.00 115 L 8.42 4.33 0.00 1.55 1.62 0.92 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.