NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3952 8.3001 118.7933 53.9894 33.4718 174.3626 2 A 4.3458 8.0834 122.7618 51.5602 20.0655 176.5418 3 S 4.7074 8.6540 120.9094 56.6940 65.3531 169.9552 4 L 3.9214 8.4458 127.6956 52.8078 41.5386 173.5751 5 P 4.6513 0.0000 0.0000 64.2106 30.4711 177.1453 *6 H 4.7089 8.1949 117.3766 55.3562 29.2457 181.0217 7 P 4.1698 0.0000 0.0000 66.7263 29.4723 180.8371 8 K 4.3405 9.1884 117.4964 56.7995 32.1869 179.9836 9 I 4.2102 7.4643 118.5896 61.9883 35.4752 182.0630 10 V 4.3731 7.5845 121.8848 60.9842 33.3913 178.7185 11 K 4.4131 8.7237 125.8340 54.5220 36.5403 174.0978 12 K 4.0782 8.1839 119.2967 56.0364 30.8145 181.2519 *13 H 3.9295 8.5332 112.7059 57.6747 25.0083 177.2679 14 T 4.2783 7.4581 115.7647 60.1714 66.3498 175.6623 15 K 4.8366 8.2294 135.0000 54.2259 34.8932 176.3401 16 K 3.7652 9.0840 128.2579 56.0269 30.2228 174.0237 *17 F 3.6380 8.0320 117.0281 57.7022 34.8316 177.1695 18 K 4.9887 7.8655 129.2898 52.8104 36.0182 175.7463 19 R 3.9137 8.2279 123.4386 57.0841 29.9635 179.0564 *20 H 4.5705 9.1916 119.6247 54.3735 30.5365 175.5582 *21 H 4.1900 9.0005 121.9027 58.3900 27.1571 173.5387 22 S 5.5732 8.2595 132.1000 59.2821 63.4189 176.8880 23 D 4.7907 8.2644 120.7894 53.5288 39.6538 180.8583 24 R 4.2129 8.2849 127.9050 57.7134 34.7495 178.4440 *25 Y 4.1723 8.6388 115.7241 58.5612 38.3429 180.6263 *26 H 4.0669 8.9785 122.1811 58.2183 28.2794 177.8192 27 R 4.5441 7.9321 118.6687 56.5222 29.5322 178.7043 28 V 4.3778 7.1044 116.5167 60.5425 33.9519 176.7902 29 A 4.6379 8.1094 126.7819 52.8247 20.9462 179.5162 30 E 4.1764 9.7378 122.9404 60.8071 30.3270 178.2589 31 N 4.7500 9.6417 116.9251 54.3662 42.0845 177.9803 *32 W 3.3979 7.8042 122.8319 60.9224 27.3117 175.4315 33 R 3.3589 8.3499 114.4981 57.2499 28.5812 178.5212 34 K 3.6293 9.8452 117.0888 55.7437 28.4645 177.8083 35 Q 3.9193 8.3023 121.9608 55.6791 27.7629 177.6894 36 K 4.4684 8.5661 124.3023 53.3299 32.3182 173.9546 37 G 3.9224 7.7555 111.3173 46.4740 0.0000 175.5993 38 I 3.9761 8.2724 117.6753 61.6547 35.3627 176.4493 39 D 4.8133 8.5827 119.5327 55.9069 47.3800 181.7800 40 S 4.0287 8.2545 117.5695 58.9481 61.9293 178.8819 41 V 3.8740 8.8269 128.9027 65.6824 31.1861 175.0000 42 V 4.2426 8.2365 121.1181 65.8442 31.3791 184.2240 43 R 4.1477 8.0289 126.3428 61.6445 29.4765 181.2344 44 R 4.4414 8.0154 119.6330 61.4719 30.2469 184.0318 45 R 4.1646 8.1774 118.1225 57.1365 27.2026 178.8075 *46 F 4.3425 7.4827 118.2370 57.1885 38.7913 178.3161 47 R 3.9761 8.3514 118.0734 58.4168 29.4906 177.2888 48 G 3.8666 9.2071 111.0478 46.6489 0.0000 174.5341 49 N 4.6303 8.6752 113.4664 52.4492 36.3944 173.1208 50 I 3.6635 7.6785 117.1372 60.7408 36.6914 176.4817 51 S 4.6171 8.1930 113.4774 58.9706 64.1648 173.4334 52 Q 3.9671 8.8600 124.8968 56.7563 26.3104 174.7775 53 P 4.4272 0.0000 0.0000 61.8733 30.8856 176.3796 54 K 4.1648 9.0132 120.9668 55.9560 36.8494 174.5448 55 I 3.0448 9.3145 119.2515 59.3859 36.2568 175.5663 56 G 3.8022 8.2605 116.5109 49.4512 0.0000 176.0780 *57 Y 4.1511 9.4705 116.4348 57.8883 37.3234 181.0266 58 G 4.0120 7.7607 108.8137 46.4579 0.0000 172.9650 59 S 4.6934 8.2934 117.5596 56.7541 64.1354 175.0624 60 N 4.4314 9.0476 124.4454 53.3098 34.8547 178.3663 61 K 4.0556 7.4508 124.4085 56.5706 34.1945 177.3882 62 K 4.2999 8.2996 121.4086 55.8183 31.1760 179.9586 63 T 4.5488 7.3623 110.4511 62.2882 71.9464 179.3920 64 K 4.6459 8.2835 134.5806 55.1070 30.9386 184.9396 *65 F 4.0384 9.2293 121.6292 60.6984 37.4911 175.5838 66 L 4.4796 7.4350 119.2807 54.2731 42.0273 178.9199 67 S 3.9045 8.5812 127.3613 57.3090 58.7584 166.9112 68 P 5.8209 0.0000 0.0000 65.1476 30.5343 172.9623 69 S 4.9838 8.3362 117.1359 58.4171 60.5667 175.4061 70 G 3.9641 8.4885 112.2651 45.7225 0.0000 176.7024 *71 H 4.3967 9.7250 121.6461 55.5786 31.3042 178.2649 72 K 3.9460 8.5687 125.5158 57.1737 30.4058 175.0963 73 T 4.8005 7.6747 106.3520 63.5308 71.6209 168.7251 *74 F 4.4264 7.6746 117.3028 57.3393 41.8261 176.0411 75 L 5.2056 8.5682 133.1774 53.7744 37.8483 175.2352 76 V 3.5755 7.5532 118.5482 62.0343 32.4084 179.2833 77 A 4.6860 8.3202 129.8854 51.2793 20.3086 176.6086 78 N 4.3678 8.5572 113.6954 56.1804 39.3078 182.4465 79 V 2.9665 7.1418 119.6513 62.2221 33.8748 177.5218 80 K 3.8903 8.2664 126.8846 58.6014 32.1857 180.6590 81 D 4.6143 8.6501 120.2654 56.7480 39.5395 180.8165 82 L 4.3001 7.9303 120.0847 56.6453 42.4250 179.2283 83 E 4.6925 8.4467 120.6565 55.8311 27.8002 185.0000 84 T 3.3318 9.2619 112.1570 63.8401 67.0594 173.2393 85 L 4.7723 8.6116 118.9181 54.7559 42.9154 184.1498 86 T 3.8091 7.6266 111.2682 66.8040 68.6972 181.5541 87 M 4.2621 8.0223 125.3042 57.8201 31.8746 179.8170 *88 H 4.6151 8.0002 114.1404 55.9747 29.4811 182.5278 89 T 3.4946 7.2306 109.8186 63.2282 66.6439 179.4056 90 K 3.7041 8.9831 116.1653 57.5468 28.3460 174.0616 91 T 4.3497 7.5104 116.3516 61.4015 70.6660 176.2323 *92 Y 3.8943 8.8815 116.7458 58.3183 37.2772 167.9131 93 A 4.7535 7.7118 119.7506 51.6398 22.3502 175.0796 94 A 5.2201 9.0763 123.7644 51.0824 22.2962 176.4753 95 E 4.7347 9.5926 119.8271 54.3001 34.6090 180.5280 96 I 4.4989 8.5051 122.9695 59.4306 33.9597 180.3326 97 A 4.5443 8.8359 122.2951 53.1466 21.5327 178.0048 *98 H 4.0123 9.3490 121.3413 58.6557 27.9607 177.4681 99 N 4.3870 8.2947 117.9689 55.4437 37.6616 177.3628 100 I 3.6453 7.0650 118.6121 60.4233 35.6966 179.2165 101 S 4.5117 8.5294 123.0068 57.4026 61.3296 169.3418 102 A 4.3524 8.5774 119.3310 56.4862 19.3175 180.0080 103 K 3.6698 7.5743 116.6943 58.5921 32.3854 180.9115 104 N 4.3890 8.4326 122.1107 58.3265 37.6760 180.0668 105 R 4.1749 8.0950 123.1510 62.6028 29.7316 184.0604 106 V 3.9075 7.5414 121.9186 67.5242 31.5212 180.6071 107 V 3.9121 8.4127 121.5047 65.6656 31.1986 181.0609 108 I 3.9106 8.3504 121.1606 63.6485 36.1150 180.7378 109 L 4.2039 9.3643 120.6502 58.1871 40.5895 183.6489 110 A 3.2245 6.5021 119.7479 52.1766 21.6490 181.6561 111 R 3.8525 6.6215 118.2948 60.4311 30.1748 180.4727 112 A 4.3156 8.2429 123.8513 55.1529 18.2199 180.4717 113 K 3.9750 8.0721 121.8549 59.8371 32.0468 180.6795 114 A 4.5320 8.1108 124.0707 55.1107 18.9905 180.1025 115 L 3.9942 7.4784 119.2391 57.9634 41.0645 179.8804 116 G 4.2299 8.1074 106.0822 46.6474 0.0000 174.6897 117 I 4.2194 7.3456 119.8190 59.3775 36.9740 180.7126 118 K 4.7211 8.4462 126.2701 54.8541 34.0263 177.2093 119 V 4.5601 8.3663 126.3450 60.5073 32.7289 174.3688 120 T 4.0639 9.8866 124.8090 63.9818 68.4280 174.5268 121 N 4.3714 8.4642 116.4874 53.2325 37.3573 175.4489 122 P 4.2242 0.0000 0.0000 63.7840 32.7776 182.0428 123 K 4.2770 8.6154 118.2481 55.3669 30.2992 175.8124 124 G 3.9230 8.6510 108.1187 47.7269 0.0000 174.0094 125 R 4.1070 9.1925 122.4702 56.3349 29.3371 177.6387 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 M 8.30 4.40 0.00 2.05 2.01 0.00 0.00 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.42 2.12 0.00 2 A 8.08 4.35 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 3 S 8.65 4.71 0.00 3.62 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 4 L 8.45 3.92 0.00 1.56 1.60 0.92 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 5 P 0.00 4.65 0.00 2.08 1.97 0.00 3.71 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 1.94 1.59 0.00 *6 H 8.19 4.71 0.00 2.92 2.97 0.00 7.20 0.00 0.00 0.00 0.00 5.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 P 0.00 4.17 0.00 1.98 1.84 0.00 3.70 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 1.61 0.00 8 K 9.19 4.34 0.00 1.77 1.73 0.00 1.77 0.00 0.00 1.74 0.00 0.00 2.97 0.00 0.00 2.72 0.00 0.00 0.00 0.00 1.36 1.00 7.81 9 I 7.46 4.21 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 1.16 1.11 0.91 0.00 0.00 10 V 7.58 4.37 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 0.90 0.00 0.00 0.93 0.00 0.00 11 K 8.72 4.41 0.00 1.72 1.66 0.00 1.74 0.00 0.00 1.74 0.00 0.00 2.81 0.00 0.00 2.69 0.00 0.00 0.00 0.00 1.27 0.99 7.81 12 K 8.18 4.08 0.00 1.72 2.18 0.00 1.87 0.00 0.00 1.85 0.00 0.00 2.88 0.00 0.00 2.53 0.00 0.00 0.00 0.00 1.28 0.92 7.81 *13 H 8.53 3.93 0.00 2.99 3.03 0.00 7.17 0.00 0.00 0.00 0.00 5.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 T 7.46 4.28 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 15 K 8.23 4.84 0.00 1.73 1.73 0.00 1.80 0.00 0.00 1.85 0.00 0.00 2.85 0.00 0.00 2.62 0.00 0.00 0.00 0.00 1.20 0.74 7.81 16 K 9.08 3.77 0.00 1.76 1.80 0.00 1.92 0.00 0.00 1.74 0.00 0.00 2.88 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.37 1.05 7.81 *17 F 8.03 3.64 0.00 2.29 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 18 K 7.87 4.99 0.00 1.47 1.54 0.00 1.82 0.00 0.00 1.74 0.00 0.00 2.93 0.00 0.00 2.69 0.00 0.00 0.00 0.00 1.24 0.98 7.81 19 R 8.23 3.91 0.00 1.53 1.79 0.00 3.26 0.00 0.00 3.26 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.51 0.00 *20 H 9.19 4.57 0.00 2.59 2.57 0.00 7.19 0.00 0.00 0.00 0.00 6.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *21 H 9.00 4.19 0.00 2.92 2.99 0.00 7.28 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 S 8.26 5.57 0.00 3.65 3.79 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 23 D 8.26 4.79 0.00 2.71 2.58 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 24 R 8.28 4.21 0.00 1.76 1.52 0.00 3.27 0.00 0.00 3.26 7.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 1.05 0.00 *25 Y 8.64 4.17 0.00 2.23 2.25 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 *26 H 8.98 4.07 0.00 2.92 3.00 0.00 7.16 0.00 0.00 0.00 0.00 6.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 R 7.93 4.54 0.00 1.82 1.82 0.00 3.22 0.00 0.00 3.26 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.18 0.00 28 V 7.10 4.38 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 0.86 0.00 0.00 0.93 0.00 0.00 29 A 8.11 4.64 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 E 9.74 4.18 0.00 1.67 1.58 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 2.32 1.90 0.00 31 N 9.64 4.75 0.00 2.45 2.58 0.00 0.00 6.47 7.96 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 *32 W 7.80 3.40 0.00 2.58 2.40 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 33 R 8.35 3.36 0.00 1.89 2.17 0.00 3.38 0.00 0.00 3.26 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.21 0.00 34 K 9.85 3.63 0.00 1.87 1.68 0.00 1.82 0.00 0.00 1.74 0.00 0.00 3.00 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.31 1.23 7.81 35 Q 8.30 3.92 0.00 2.06 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.56 7.12 0.00 0.00 0.00 0.00 0.00 2.30 1.97 0.00 36 K 8.57 4.47 0.00 1.76 1.71 0.00 1.77 0.00 0.00 1.71 0.00 0.00 2.98 0.00 0.00 2.74 0.00 0.00 0.00 0.00 1.30 0.99 7.81 37 G 7.76 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 38 I 8.27 3.98 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 1.27 0.73 0.91 0.00 0.00 39 D 8.58 4.81 0.00 2.66 2.53 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 40 S 8.25 4.03 0.00 3.64 3.83 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 41 V 8.83 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 0.75 0.00 0.00 0.93 0.00 0.00 42 V 8.24 4.24 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 0.71 0.00 0.00 0.93 0.00 0.00 43 R 8.03 4.15 0.00 1.90 1.92 0.00 3.22 0.00 0.00 3.26 7.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.31 0.00 44 R 8.02 4.44 0.00 1.90 1.86 0.00 3.25 0.00 0.00 3.26 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.25 0.00 45 R 8.18 4.16 0.00 1.95 2.11 0.00 3.24 0.00 0.00 3.26 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.41 0.00 *46 F 7.48 4.34 0.00 2.33 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 47 R 8.35 3.98 0.00 1.82 1.77 0.00 3.35 0.00 0.00 3.23 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.22 0.00 48 G 9.21 3.87 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 0.00 0.00 0.00 49 N 8.68 4.63 0.00 2.90 2.90 0.00 0.00 6.50 7.72 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 50 I 7.68 3.66 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 1.27 1.09 0.91 0.00 0.00 51 S 8.19 4.62 0.00 3.57 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 52 Q 8.86 3.97 0.00 2.24 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.03 5.78 0.00 0.00 0.00 0.00 0.00 2.16 1.91 0.00 53 P 0.00 4.43 0.00 2.26 1.99 0.00 3.75 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 1.82 1.57 0.00 54 K 9.01 4.16 0.00 1.70 1.55 0.00 1.80 0.00 0.00 1.74 0.00 0.00 2.85 0.00 0.00 2.71 0.00 0.00 0.00 0.00 1.17 0.91 7.81 55 I 9.31 3.04 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 1.35 0.46 0.91 0.00 0.00 56 G 8.26 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 0.00 0.00 0.00 *57 Y 9.47 4.15 0.00 2.35 2.22 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 58 G 7.76 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 59 S 8.29 4.69 0.00 3.63 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 60 N 9.05 4.43 0.00 2.64 2.77 0.00 0.00 7.15 6.73 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 61 K 7.45 4.06 0.00 1.75 2.06 0.00 1.76 0.00 0.00 1.85 0.00 0.00 2.85 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.40 1.02 7.81 62 K 8.30 4.30 0.00 1.81 1.72 0.00 1.82 0.00 0.00 1.74 0.00 0.00 3.00 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.39 1.26 7.81 63 T 7.36 4.55 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 64 K 8.28 4.65 0.00 1.62 0.88 0.00 1.80 0.00 0.00 1.68 0.00 0.00 2.99 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.37 1.26 7.81 *65 F 9.23 4.04 0.00 2.29 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 66 L 7.43 4.48 0.00 1.59 1.47 0.92 1.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 67 S 8.58 3.90 0.00 3.81 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 68 P 0.00 5.82 0.00 2.17 2.02 0.00 3.70 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 1.70 1.31 0.00 69 S 8.34 4.98 0.00 3.70 4.09 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 70 G 8.49 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 0.00 0.00 0.00 *71 H 9.73 4.40 0.00 2.85 2.92 0.00 7.34 0.00 0.00 0.00 0.00 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 K 8.57 3.95 0.00 1.92 1.73 0.00 1.83 0.00 0.00 1.74 0.00 0.00 2.85 0.00 0.00 2.76 0.00 0.00 0.00 0.00 1.26 0.98 7.81 73 T 7.67 4.80 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 *74 F 7.67 4.43 0.00 1.90 2.13 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 75 L 8.57 5.21 0.00 1.42 1.55 0.92 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 76 V 7.55 3.58 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 0.86 0.00 0.00 0.93 0.00 0.00 77 A 8.32 4.69 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 78 N 8.56 4.37 0.00 2.60 2.66 0.00 0.00 7.11 7.67 0.00 0.00 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 V 7.14 2.97 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 0.65 0.00 0.00 0.93 0.00 0.00 80 K 8.27 3.89 0.00 1.76 1.78 0.00 1.80 0.00 0.00 1.74 0.00 0.00 2.98 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.37 1.03 7.81 81 D 8.65 4.61 0.00 2.63 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 82 L 7.93 4.30 0.00 1.66 1.62 0.92 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 83 E 8.45 4.69 0.00 1.84 1.12 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 2.23 2.12 0.00 84 T 9.26 3.33 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 85 L 8.61 4.77 0.00 1.46 1.60 0.92 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 86 T 7.63 3.81 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 87 M 8.02 4.26 0.00 2.03 2.02 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 2.11 0.00 *88 H 8.00 4.62 0.00 2.94 2.99 0.00 7.19 0.00 0.00 0.00 0.00 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 T 7.23 3.49 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 90 K 8.98 3.70 0.00 1.95 1.82 0.00 1.77 0.00 0.00 1.74 0.00 0.00 2.76 0.00 0.00 2.70 0.00 0.00 0.00 0.00 1.26 1.24 7.81 91 T 7.51 4.35 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 *92 Y 8.88 3.89 0.00 2.56 2.38 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.71 4.75 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 94 A 9.08 5.22 1.23 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 0.00 0.00 0.00 0.00 0.00 95 E 9.59 4.73 0.00 1.53 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 2.12 2.09 0.00 96 I 8.51 4.50 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 1.35 1.10 0.91 0.00 0.00 97 A 8.84 4.54 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 *98 H 9.35 4.01 0.00 2.94 3.03 0.00 7.21 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 N 8.29 4.39 0.00 2.74 2.76 0.00 0.00 6.49 7.72 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 0.00 100 I 7.07 3.65 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 1.16 1.09 0.91 0.00 0.00 101 S 8.53 4.51 0.00 3.62 3.76 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 0.00 102 A 8.58 4.35 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 0.00 103 K 7.57 3.67 0.00 1.69 1.71 0.00 1.84 0.00 0.00 1.85 0.00 0.00 2.85 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.46 1.04 7.81 104 N 8.43 4.39 0.00 2.71 2.91 0.00 0.00 6.74 7.66 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 0.00 105 R 8.09 4.17 0.00 1.83 1.96 0.00 3.27 0.00 0.00 3.20 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.51 0.00 106 V 7.54 3.91 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 0.71 0.00 0.00 0.93 0.00 0.00 107 V 8.41 3.91 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 0.75 0.00 0.00 0.93 0.00 0.00 108 I 8.35 3.91 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 1.38 0.52 0.91 0.00 0.00 109 L 9.36 4.20 0.00 1.62 1.30 0.92 0.82 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 0.00 110 A 6.50 3.22 1.37 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 0.00 0.00 111 R 6.62 3.85 0.00 1.84 1.96 0.00 3.27 0.00 0.00 3.17 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.58 0.00 112 A 8.24 4.32 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 0.00 113 K 8.07 3.97 0.00 1.81 1.77 0.00 1.80 0.00 0.00 1.71 0.00 0.00 2.97 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.40 1.38 7.81 114 A 8.11 4.53 1.32 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 0.00 0.00 115 L 7.48 3.99 0.00 1.77 1.64 0.92 1.02 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 0.00 116 G 8.11 4.23 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 0.00 0.00 0.00 0.00 0.00 0.00 117 I 7.35 4.22 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 1.16 0.77 0.91 0.00 0.00 118 K 8.45 4.72 0.00 1.43 1.69 0.00 1.74 0.00 0.00 1.85 0.00 0.00 2.78 0.00 0.00 2.66 0.00 0.00 0.00 0.00 1.36 0.99 7.81 119 V 8.37 4.56 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 0.86 0.00 0.00 0.93 0.00 0.00 120 T 9.89 4.06 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 0.00 121 N 8.46 4.37 0.00 2.73 2.74 0.00 0.00 6.50 7.75 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 0.00 122 P 0.00 4.22 0.00 2.08 1.88 0.00 3.76 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 1.95 1.64 0.00 123 K 8.62 4.28 0.00 1.95 1.70 0.00 1.75 0.00 0.00 1.71 0.00 0.00 3.00 0.00 0.00 2.76 0.00 0.00 0.00 0.00 1.22 0.98 7.81 124 G 8.65 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 0.00 125 R 9.19 4.11 0.00 1.84 1.72 0.00 3.30 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.20 0.00 * Residues marked with a * may have inaccurate shift predictions.