NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 5 K 4.2995 8.1727 120.1365 56.4836 34.1887 177.4304 6 L 3.7714 7.9767 120.2493 57.1703 42.0887 175.5066 7 E 4.0568 8.0808 119.1992 59.0002 30.6154 176.9323 8 S 4.4366 8.0773 110.5313 59.2079 63.4747 174.4579 9 K 4.8403 7.4819 119.0488 55.5862 32.5411 178.3769 10 K 3.9677 8.2019 121.7606 59.8348 31.8290 178.3766 11 D 4.3517 8.0766 118.5754 57.2955 40.6042 178.1049 12 E 3.9575 8.2136 118.2452 59.8658 29.6574 179.6281 13 I 3.9136 8.0268 119.5650 64.4732 37.2159 178.4844 14 R 3.9606 8.3330 119.7668 59.5647 30.0008 178.4578 15 C 4.0917 8.2779 116.4672 63.0216 28.0665 174.9633 16 C 4.0116 8.3854 119.2976 59.5859 39.4303 174.0819 17 Y 4.1286 8.0095 114.8795 57.1927 38.4877 175.3106 18 K 3.9064 7.6746 118.3621 57.7131 29.8324 174.7354 19 I 4.4986 7.6335 110.6613 59.0120 40.5109 176.4230 20 T 4.3123 8.7649 112.5830 61.2643 71.7095 174.8758 21 D 4.3787 8.4505 119.1831 57.7462 40.8808 178.9125 22 T 3.7091 7.7278 115.8282 66.5753 68.0671 175.9021 23 D 4.2013 7.7101 120.3442 57.7186 40.9629 179.3778 24 V 3.5633 7.6116 117.7359 65.6368 31.4289 178.0942 25 A 3.9940 7.8734 120.7753 55.0513 18.0626 179.6532 26 V 3.2491 7.4822 115.7197 65.8918 31.6143 177.5587 27 L 4.0355 7.8061 118.8802 58.4156 42.2810 178.6907 28 L 4.2009 8.0118 118.7182 57.4148 41.5026 179.7420 29 K 3.9420 8.0528 117.4654 56.9968 31.5620 178.5801 *31 V 4.0458 7.8064 119.5241 62.2470 33.1234 177.1704 32 E 3.8353 8.1221 116.8772 58.6783 29.7638 177.8945 33 I 3.8418 7.7511 111.7229 61.4624 38.2068 175.4046 34 E 3.8311 7.4857 120.4231 56.3213 27.5032 174.2750 35 K 4.4429 7.4102 113.2002 55.0192 35.1031 173.1415 36 P 4.8253 0.0000 0.0000 63.5175 32.0928 175.2481 37 I 4.8170 8.9901 121.1585 59.8961 42.1305 174.2828 38 T 4.4725 8.6466 117.8430 60.6812 70.7337 175.8652 39 S 3.9623 8.7138 115.9242 61.3248 62.4819 175.7981 40 E 4.0367 8.0983 119.9366 59.1962 29.4008 178.9460 41 E 3.9364 8.0623 119.4170 59.2736 29.4944 179.0793 42 L 4.0799 7.7516 118.4185 57.8856 41.7128 179.4041 43 A 4.0686 8.0724 120.5936 55.4688 18.0656 179.4650 44 D 4.3676 7.7359 115.8619 57.1989 40.9176 178.8410 45 I 3.7378 7.5630 119.9560 63.7251 37.2495 177.5133 46 F 4.4591 8.3362 115.2239 55.5684 40.6078 175.6255 47 K 3.8694 8.0024 119.0938 57.2316 30.4831 173.2470 48 L 4.9170 7.2409 117.7427 51.8106 46.6446 177.6338 49 S 4.3504 8.3128 115.0986 57.9433 65.0111 175.0926 50 K 3.8012 8.6486 123.5159 60.2950 31.6440 179.2038 51 T 4.0569 7.8049 114.8516 66.3965 68.6867 175.8633 52 T 3.9315 7.5665 116.9224 66.7995 68.5479 176.3197 53 V 3.4265 7.7189 119.5671 66.4390 31.4387 178.0428 54 E 3.8549 8.7605 118.0857 59.2923 29.1817 179.2620 55 N 4.4119 8.0215 116.8549 56.1429 38.4840 177.5872 56 S 4.1796 7.7028 117.3273 61.0377 63.0246 176.1469 57 L 3.8157 7.6282 121.5920 57.8332 41.3512 179.4704 58 K 3.8160 8.1053 119.2460 59.5824 31.6594 178.3305 59 K 3.8045 7.9601 119.6003 59.8474 31.9430 178.6416 60 L 3.9618 8.1813 119.3027 57.5556 41.4153 179.5716 61 I 4.1912 8.0067 121.8036 63.9610 36.8419 178.2964 62 E 4.0379 8.1654 118.4312 59.0288 29.3509 178.5102 63 L 4.3926 7.4381 115.9048 53.9782 42.0557 176.8023 64 G 3.9809 8.1381 107.4058 46.8644 0.0000 174.7294 65 L 4.5331 8.1569 120.9810 54.5186 44.1434 177.1184 66 V 4.7853 7.6952 117.5758 60.8410 35.2077 174.3965 67 V 4.7300 9.0380 126.4161 61.0377 34.3205 174.5261 68 R 4.9617 8.5764 123.2438 55.0664 32.2335 175.4321 69 T 4.8101 8.5482 116.4142 62.0689 73.2833 174.3188 70 K 4.1003 8.6088 125.4271 58.0953 34.4211 175.8141 71 T 4.2974 7.8704 115.5735 63.9279 69.9813 174.9161 *79 P 4.4241 0.0000 0.0000 63.4434 32.6584 174.7428 80 K 4.6695 8.4980 118.9621 58.4310 40.1510 176.0841 81 Y 5.1381 8.1523 115.1367 56.3030 41.0723 174.4927 82 Y 4.8865 8.8121 118.4440 56.4921 42.1199 174.2827 83 Y 5.3267 9.4801 120.0423 56.4735 41.8892 174.8509 84 S 5.0518 9.1965 116.4350 57.0362 67.1260 173.1423 85 I 4.4781 8.2694 121.1799 60.3856 38.4659 176.3066 86 S 4.2101 8.2101 120.3077 58.5761 63.2090 175.7819 87 S 4.1474 8.8795 119.7760 60.7149 62.5066 174.3517 88 N 4.9763 7.9213 116.5522 52.2772 37.8940 176.1832 89 I 3.6558 7.8607 121.6578 65.5217 37.9251 177.1609 90 L 4.0602 7.9126 118.8782 57.8617 41.4904 179.2336 91 E 4.0362 8.1251 118.1546 58.9711 29.4715 178.8914 92 K 3.9573 8.0001 119.5227 59.7582 32.2129 178.9729 93 I 4.0303 7.9163 121.3466 63.6515 37.0766 178.3239 94 R 3.8841 7.9589 119.4603 59.6713 29.9340 178.4252 95 N 4.3765 8.2718 116.1377 56.4648 38.5405 177.2605 96 D 4.3439 8.4090 120.4514 57.2053 40.7963 178.7894 97 L 3.9796 8.1508 119.7458 57.3579 41.6472 179.3671 98 L 3.9824 7.7732 118.6901 57.8156 41.4564 179.2894 99 N 4.3465 8.1761 116.5199 56.3702 38.2384 176.8408 100 C 4.1933 7.8920 116.8533 59.9840 40.3622 175.7242 101 A 4.0294 7.8862 121.2193 55.0701 18.3614 179.5593 102 K 4.2728 8.0664 117.0644 59.4357 32.1267 180.3477 103 R 4.2491 8.1503 117.3790 56.5583 29.8561 178.5863 *105 E 4.2643 8.1846 120.3936 56.4309 31.8086 178.1563 106 L 3.9342 7.8737 119.3255 58.1647 41.8753 178.9696 107 A 4.0507 7.9462 119.2846 54.6894 18.3863 178.6621 108 A 4.1826 7.4530 117.1782 53.1591 18.7341 178.1649 109 T 4.1304 7.5488 119.4926 64.0602 68.8475 173.4192 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 5 K 8.17 4.30 0.00 1.82 1.93 0.00 1.68 0.00 0.00 1.82 0.00 0.00 2.90 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.44 1.39 7.81 6 L 7.98 3.77 0.00 1.82 1.71 0.96 0.57 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 7 E 8.08 4.06 0.00 1.96 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 2.30 2.37 0.00 8 S 8.08 4.44 0.00 4.04 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 9 K 7.48 4.84 0.00 1.89 1.83 0.00 1.71 0.00 0.00 1.76 0.00 0.00 2.89 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.37 1.58 7.81 10 K 8.20 3.97 0.00 1.81 1.88 0.00 1.69 0.00 0.00 1.94 0.00 0.00 3.16 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.55 1.84 7.81 11 D 8.08 4.35 0.00 2.69 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 12 E 8.21 3.96 0.00 2.21 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 2.41 2.49 0.00 13 I 8.03 3.91 1.99 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.29 1.09 0.00 0.00 14 R 8.33 3.96 0.00 2.08 2.06 0.00 3.09 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 1.74 1.73 0.00 15 C 8.28 4.09 0.00 3.01 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 16 C 8.39 4.01 0.00 2.78 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 17 Y 8.01 4.13 0.00 3.21 2.93 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 18 K 7.67 3.91 0.00 1.98 1.90 0.00 1.66 0.00 0.00 1.76 0.00 0.00 3.07 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.38 1.44 7.81 19 I 7.63 4.50 1.98 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.66 0.97 0.00 0.00 20 T 8.76 4.31 4.21 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 1.19 0.00 0.00 21 D 8.45 4.38 0.00 2.69 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 22 T 7.73 3.71 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 1.00 0.00 0.00 23 D 7.71 4.20 0.00 2.81 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 24 V 7.61 3.56 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 1.02 0.00 0.00 0.97 0.00 0.00 25 A 7.87 3.99 1.30 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 0.00 0.00 0.00 26 V 7.48 3.25 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 0.66 0.00 0.00 0.38 0.00 0.00 27 L 7.81 4.04 0.00 1.61 1.77 0.83 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 28 L 8.01 4.20 0.00 1.83 1.74 0.96 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 29 K 8.05 3.94 0.00 2.30 2.15 0.00 1.56 0.00 0.00 1.72 0.00 0.00 2.90 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.45 1.58 7.81 *31 V 7.81 4.05 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 0.98 0.00 0.00 0.99 0.00 0.00 32 E 8.12 3.84 0.00 2.16 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 2.49 2.28 0.00 33 I 7.75 3.84 1.90 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 1.47 0.72 1.01 0.00 0.00 34 E 7.49 3.83 0.00 1.99 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 2.28 2.40 0.00 35 K 7.41 4.44 0.00 1.85 1.76 0.00 1.63 0.00 0.00 1.79 0.00 0.00 3.10 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.45 1.42 7.81 36 P 0.00 4.83 0.00 2.43 2.21 0.00 3.80 0.00 0.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.00 0.00 37 I 8.99 4.82 1.94 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 1.28 1.41 1.03 0.00 0.00 38 T 8.65 4.47 4.11 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 0.58 0.00 0.00 39 S 8.71 3.96 0.00 3.87 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 40 E 8.10 4.04 0.00 2.23 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 0.00 2.33 2.37 0.00 41 E 8.06 3.94 0.00 2.23 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 2.32 2.32 0.00 42 L 7.75 4.08 0.00 1.81 1.79 0.79 1.54 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 43 A 8.07 4.07 1.45 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 0.00 0.00 44 D 7.74 4.37 0.00 2.83 2.72 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 0.00 0.00 0.00 0.00 45 I 7.56 3.74 1.90 0.00 0.00 0.82 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 0.28 0.00 0.00 46 F 8.34 4.46 0.00 2.96 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 47 K 8.00 3.87 0.00 1.85 1.81 0.00 1.77 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.37 1.53 7.81 48 L 7.24 4.92 0.00 1.62 1.49 0.85 1.09 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 49 S 8.31 4.35 0.00 4.04 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 50 K 8.65 3.80 0.00 1.81 1.92 0.00 1.70 0.00 0.00 1.83 0.00 0.00 2.95 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.54 1.56 7.81 51 T 7.80 4.06 4.22 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 1.19 0.00 0.00 52 T 7.57 3.93 4.38 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 1.15 0.00 0.00 53 V 7.72 3.43 2.17 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 0.86 0.00 0.00 0.97 0.00 0.00 54 E 8.76 3.85 0.00 2.10 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 2.25 2.52 0.00 55 N 8.02 4.41 0.00 2.88 2.81 0.00 0.00 6.87 7.17 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 56 S 7.70 4.18 0.00 3.85 3.74 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 57 L 7.63 3.82 0.00 1.63 1.53 -0.23 0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 58 K 8.11 3.82 0.00 2.04 1.89 0.00 1.51 0.00 0.00 1.54 0.00 0.00 3.00 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.41 1.48 7.81 59 K 7.96 3.80 0.00 1.91 1.97 0.00 1.89 0.00 0.00 1.58 0.00 0.00 2.93 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.39 1.48 7.81 60 L 8.18 3.96 0.00 1.78 1.61 0.87 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 61 I 8.01 4.19 2.02 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 1.78 2.03 0.96 0.00 0.00 62 E 8.17 4.04 0.00 2.06 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 2.34 2.64 0.00 63 L 7.44 4.39 0.00 1.71 1.64 0.85 1.08 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 64 G 8.14 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 65 L 8.16 4.53 0.00 1.57 1.58 0.17 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 66 V 7.70 4.79 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 1.18 0.00 0.00 0.93 0.00 0.00 67 V 9.04 4.73 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 1.05 0.00 0.00 0.95 0.00 0.00 68 R 8.58 4.96 0.00 1.15 1.71 0.00 2.60 0.00 0.00 3.06 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.62 0.00 69 T 8.55 4.81 4.25 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 1.18 0.00 0.00 70 K 8.61 4.10 0.00 1.37 1.65 0.00 1.52 0.00 0.00 1.71 0.00 0.00 2.67 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.30 1.33 7.81 71 T 7.87 4.30 4.18 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 1.14 0.00 0.00 *79 P 0.00 4.42 0.00 2.12 1.95 0.00 3.77 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 1.94 2.21 0.00 80 K 8.50 4.67 0.00 1.82 1.84 0.00 1.74 0.00 0.00 2.12 0.00 0.00 3.01 0.00 0.00 3.01 0.00 0.00 0.00 0.00 0.81 1.27 7.81 81 Y 8.15 5.14 0.00 2.83 2.47 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 82 Y 8.81 4.89 0.00 2.87 2.84 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 83 Y 9.48 5.33 0.00 2.87 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 84 S 9.20 5.05 0.00 3.88 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 85 I 8.27 4.48 1.90 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 1.38 0.85 0.92 0.00 0.00 86 S 8.21 4.21 0.00 3.95 3.91 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 87 S 8.88 4.15 0.00 3.83 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 88 N 7.92 4.98 0.00 2.97 2.99 0.00 0.00 5.88 7.56 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 89 I 7.86 3.66 2.05 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 1.53 1.21 0.95 0.00 0.00 90 L 7.91 4.06 0.00 1.74 1.72 0.94 0.99 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 91 E 8.13 4.04 0.00 2.13 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 2.41 2.32 0.00 92 K 8.00 3.96 0.00 1.90 2.01 0.00 1.67 0.00 0.00 1.76 0.00 0.00 3.10 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.61 1.56 7.81 93 I 7.92 4.03 1.94 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 1.60 1.53 1.03 0.00 0.00 94 R 7.96 3.88 0.00 2.07 2.12 0.00 3.10 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 1.63 1.69 0.00 95 N 8.27 4.38 0.00 2.93 2.85 0.00 0.00 7.10 7.40 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 96 D 8.41 4.34 0.00 2.86 2.39 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 97 L 8.15 3.98 0.00 1.80 1.67 0.94 0.53 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 98 L 7.77 3.98 0.00 1.87 1.70 0.92 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 99 N 8.18 4.35 0.00 2.83 2.82 0.00 0.00 7.03 7.81 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 0.00 100 C 7.89 4.19 0.00 3.04 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 0.00 101 A 7.89 4.03 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 0.00 102 K 8.07 4.27 0.00 1.97 1.85 0.00 1.66 0.00 0.00 1.63 0.00 0.00 2.93 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.44 1.75 7.81 103 R 8.15 4.25 0.00 1.93 1.91 0.00 3.13 0.00 0.00 3.14 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.90 0.00 *105 E 8.18 4.26 0.00 2.19 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 2.29 2.55 0.00 106 L 7.87 3.93 0.00 1.88 1.86 0.91 0.91 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 0.00 107 A 7.95 4.05 1.34 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 0.00 0.00 108 A 7.45 4.18 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 0.00 109 T 7.55 4.13 4.25 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 1.21 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.