NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4800 8.3049 118.2076 54.3393 32.8644 174.5582 2 E 3.8167 8.5029 118.1223 56.4919 30.3649 174.8091 3 L 5.0281 8.6537 125.1464 53.9760 44.5673 174.5081 4 E 4.4966 9.1053 124.2574 57.3941 31.1199 175.5648 5 D 4.7414 7.7771 118.8337 52.4706 44.4273 174.7492 6 A 4.5733 8.8140 128.9810 51.2211 19.9112 176.5462 7 N 3.9387 8.3544 109.8547 54.6955 35.1672 173.6739 8 V 4.3303 7.7392 121.1302 60.9882 33.7441 177.0858 9 T 4.3048 8.1378 116.9540 60.2804 66.7132 173.9452 10 K 3.8424 7.7296 125.0719 57.8487 33.0045 177.4522 11 K 4.1405 8.6541 124.6136 55.3032 33.1777 175.5304 12 V 3.7026 8.2936 126.9899 63.0662 31.4507 175.3069 13 E 4.3542 8.9051 127.7315 56.7798 30.5848 175.5348 14 L 4.7090 7.4066 118.7945 51.7908 42.2604 176.2775 15 R 3.8827 8.5638 123.5610 59.1971 30.0433 175.7683 16 P 4.3954 0.0000 0.0000 64.7921 31.4272 178.2219 17 L 4.1252 8.0712 118.0648 56.9906 41.4520 179.3258 18 I 3.7743 7.7382 120.5600 64.3706 36.8916 178.5065 19 G 3.6352 7.9636 104.5657 47.8793 0.0000 175.0637 20 L 4.1577 7.8016 120.6689 56.9605 41.9582 178.7134 21 T 4.4436 7.6744 106.9910 60.3017 69.3791 174.3955 22 R 4.0716 7.0966 123.2642 57.9384 30.4035 176.5031 23 G 4.0285 8.9211 114.0363 45.1452 0.0000 173.6895 24 L 4.1569 7.3084 119.3657 53.7311 42.4083 175.3430 25 P 4.3651 0.0000 0.0000 62.2765 32.2127 175.5279 26 P 4.2637 0.0000 0.0000 66.3422 31.2991 178.8647 27 T 3.8682 7.9917 110.9367 65.2711 67.0714 175.5152 28 D 4.4319 8.2308 120.9305 56.8042 40.9097 178.4383 29 L 3.9470 7.8523 120.6436 58.0312 42.2007 178.6331 30 E 3.9822 8.3984 118.6704 59.6828 29.4057 179.4745 31 T 3.8482 7.9807 115.6043 66.7898 68.5703 176.6728 32 I 3.6957 7.9978 121.9214 64.7726 37.0654 178.7428 33 T 3.8654 7.9300 116.3978 66.5904 68.3244 176.9453 34 I 3.7264 8.2680 122.0805 64.6431 37.0798 178.2177 35 D 4.3682 8.3357 119.4211 57.3197 40.5741 178.7290 36 A 3.9696 8.0855 121.2996 55.0248 18.2067 179.8606 37 I 3.6988 7.8579 118.5651 64.6745 37.2176 178.8566 38 R 3.9364 8.0161 118.9560 59.5459 29.8071 179.3031 39 T 3.8691 8.1869 115.7699 66.6165 68.4201 175.9770 40 H 4.3272 8.6448 121.9110 58.9254 29.8732 177.4827 41 R 3.8274 8.2095 119.7807 59.1697 29.8307 179.1397 42 R 3.9047 8.0048 118.6147 59.3216 30.0751 178.5714 43 L 3.9740 8.3088 119.3515 57.6135 41.4831 179.6759 44 V 3.4960 7.7906 118.2208 65.9467 31.5152 177.6688 45 E 3.9016 8.1288 119.0852 59.0600 29.3683 178.6946 46 K 3.9145 8.2423 119.3983 59.4650 32.2856 178.5530 47 A 4.0931 7.9485 120.9976 55.5587 18.3317 179.4379 48 D 4.4298 8.4842 117.5510 57.4474 40.8340 178.9393 49 E 4.0648 8.3061 119.3527 59.2235 29.2771 179.2529 50 L 4.0226 8.1086 118.4073 57.8081 41.6670 178.8715 51 F 3.6590 8.5814 120.6809 61.3888 39.0135 177.2109 52 Q 4.0738 8.1328 116.4583 58.2628 28.6483 177.5024 53 A 4.2211 7.5585 119.4992 51.8835 19.2455 177.7030 54 L 3.9130 6.5378 116.4818 53.4686 42.4431 175.5369 55 P 4.3669 0.0000 0.0000 62.4333 32.0566 177.3613 56 E 3.7453 8.9722 121.6480 60.0201 29.2043 179.9045 57 T 3.8347 7.9764 108.9297 64.7696 68.1222 175.9202 58 Y 3.7166 8.6744 120.4549 60.4771 37.7273 177.8362 59 K 3.6330 7.7630 118.2289 59.6812 32.3618 179.1736 60 T 4.0596 7.3747 108.0193 63.2394 68.8018 175.1943 61 G 3.9636 7.9002 109.1271 45.3282 0.0000 174.4331 62 Q 3.8228 7.0949 118.8066 58.8070 28.9208 177.1127 63 A 4.2919 7.5650 119.2416 50.2858 21.0184 175.1351 64 C 4.5230 7.7009 112.3083 58.8802 31.3101 174.7616 65 G 4.1008 9.0311 104.9963 46.3698 0.0000 173.8465 66 G 4.0524 9.0033 105.1125 44.4092 0.0000 172.2253 67 P 4.0957 0.0000 0.0000 66.0031 31.2879 178.2375 68 Q 3.8867 8.0253 117.0320 59.8799 28.8756 178.6511 69 H 4.2544 8.0303 118.2726 59.4367 29.9895 177.0602 70 I 3.6988 8.0670 121.9098 64.4342 36.8748 178.5484 71 R 3.9551 8.6684 119.2426 59.3416 29.7974 178.4590 72 Y 4.1272 8.0275 119.0867 60.8503 38.8064 178.1557 73 I 3.3011 8.0618 120.9935 64.3166 37.2074 178.2563 74 E 3.8877 8.6037 119.5220 59.4118 29.2627 179.3527 75 A 3.9727 8.0868 120.8470 55.1108 18.3902 179.6743 76 S 3.8924 8.0825 112.0909 61.2519 62.2897 176.3916 77 I 3.6595 7.9692 123.0463 64.2537 36.7867 177.7192 78 E 3.8655 8.0874 120.0159 59.5783 29.3954 178.3843 79 M 3.9512 8.0301 117.9485 59.2577 32.4094 177.9779 80 H 4.1822 8.5816 116.3279 58.5801 28.6019 177.7717 81 A 3.9598 8.3492 123.0362 55.3113 17.9369 179.5349 82 Q 3.8633 8.3269 118.3831 59.4240 29.0900 177.9632 83 M 3.8765 8.2598 119.4595 58.4940 32.1885 178.1003 84 S 4.4665 8.2232 114.1108 60.7316 62.4913 176.0815 85 A 3.8867 7.6323 123.2849 55.0064 18.0715 179.3512 86 L 3.5751 7.9287 119.0034 58.2708 42.1388 178.8643 87 N 4.1264 8.3413 116.7377 56.5523 38.4445 177.5482 88 T 3.8425 7.7184 116.9683 66.5104 68.5658 176.6463 89 L 3.9202 8.0460 121.2488 58.1022 41.6721 179.0785 90 Y 4.3184 7.7208 116.6321 61.3660 37.5488 179.1122 91 S 4.1844 7.9039 114.8749 61.6799 63.0214 176.6068 92 I 3.8924 7.6212 121.2541 64.3608 36.9537 178.2032 93 L 4.1290 8.1236 119.1861 56.7411 41.5380 178.5800 94 G 4.1470 9.8376 106.5463 44.9128 0.0000 172.3594 95 F 4.9651 7.1614 112.2558 55.7737 41.7577 173.4867 96 I 3.8898 8.5534 119.9558 58.8145 38.4524 174.3671 97 P 5.0061 0.0000 0.0000 62.3222 32.3093 175.7731 98 K 4.1925 8.5624 124.4161 56.2246 32.4248 175.3652 99 V 4.1334 8.5569 128.6779 64.8011 34.2314 175.7970 *100 V 3.9330 7.6546 120.2459 60.9532 32.1670 177.3344 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 4.48 0.00 2.46 2.22 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.64 2.96 0.00 2 E 8.50 3.82 0.00 2.10 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 2.42 2.44 0.00 3 L 8.65 5.03 0.00 1.47 1.46 0.76 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 4 E 9.11 4.50 0.00 1.99 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 2.20 2.25 0.00 5 D 7.78 4.74 0.00 2.69 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 6 A 8.81 4.57 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 7 N 8.35 3.94 0.00 2.80 2.82 0.00 0.00 6.70 7.68 0.00 0.00 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 V 7.74 4.33 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 0.90 0.00 0.00 0.86 0.00 0.00 9 T 8.14 4.30 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 1.22 0.00 0.00 10 K 7.73 3.84 0.00 1.78 1.83 0.00 1.79 0.00 0.00 1.81 0.00 0.00 2.97 0.00 0.00 3.24 0.00 0.00 0.00 0.00 1.49 1.64 7.81 11 K 8.65 4.14 0.00 1.64 1.69 0.00 1.69 0.00 0.00 1.63 0.00 0.00 3.04 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.36 1.42 7.81 12 V 8.29 3.70 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 0.84 0.00 0.00 0.93 0.00 0.00 13 E 8.91 4.35 0.00 2.05 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 2.42 0.00 14 L 7.41 4.71 0.00 1.63 1.55 0.91 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 15 R 8.56 3.88 0.00 1.86 1.95 0.00 3.18 0.00 0.00 3.33 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.75 0.00 16 P 0.00 4.40 0.00 2.18 2.07 0.00 3.68 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.16 0.00 17 L 8.07 4.13 0.00 1.87 1.68 0.94 0.47 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 18 I 7.74 3.77 1.94 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.29 0.91 0.00 0.00 19 G 7.96 3.64 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 0.00 0.00 0.00 20 L 7.80 4.16 0.00 1.80 1.74 0.90 0.89 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 21 T 7.67 4.44 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 1.24 0.00 0.00 22 R 7.10 4.07 0.00 1.93 1.89 0.00 3.29 0.00 0.00 3.23 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.63 0.00 23 G 8.92 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 0.00 0.00 0.00 24 L 7.31 4.16 0.00 1.75 1.62 0.92 1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 25 P 0.00 4.37 0.00 2.18 1.98 0.00 3.71 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 2.25 2.12 0.00 26 P 0.00 4.26 0.00 2.19 2.16 0.00 3.62 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.14 2.19 0.00 27 T 7.99 3.87 4.26 0.00 0.00 0.00 0.00 0.00 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 28 D 8.23 4.43 0.00 2.89 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 29 L 7.85 3.95 0.00 1.76 1.83 0.90 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 30 E 8.40 3.98 0.00 2.34 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 0.00 2.41 2.62 0.00 31 T 7.98 3.85 4.40 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 1.22 0.00 0.00 32 I 8.00 3.70 2.00 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.89 0.88 0.00 0.00 33 T 7.93 3.87 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 1.22 0.00 0.00 34 I 8.27 3.73 1.89 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 1.56 0.71 0.93 0.00 0.00 35 D 8.34 4.37 0.00 2.72 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 36 A 8.09 3.97 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 37 I 7.86 3.70 2.10 0.00 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.81 0.98 0.00 0.00 38 R 8.02 3.94 0.00 2.01 1.98 0.00 3.13 0.00 0.00 3.17 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.88 0.00 39 T 8.19 3.87 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 1.20 0.00 0.00 40 H 8.64 4.33 0.00 3.32 3.54 0.00 5.83 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 41 R 8.21 3.83 0.00 2.01 1.95 0.00 3.20 0.00 0.00 3.10 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.79 0.00 42 R 8.00 3.90 0.00 1.93 1.91 0.00 3.14 0.00 0.00 3.16 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.70 0.00 43 L 8.31 3.97 0.00 1.78 1.67 0.91 0.65 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 44 V 7.79 3.50 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 1.07 0.00 0.00 0.81 0.00 0.00 45 E 8.13 3.90 0.00 2.08 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 0.00 2.31 2.33 0.00 46 K 8.24 3.91 0.00 1.95 1.95 0.00 1.70 0.00 0.00 1.65 0.00 0.00 2.97 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.46 1.48 7.81 47 A 7.95 4.09 1.38 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 0.00 0.00 48 D 8.48 4.43 0.00 2.93 2.78 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.31 4.06 0.00 2.04 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 2.62 2.51 0.00 50 L 8.11 4.02 0.00 2.04 1.93 1.00 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 51 F 8.58 3.66 0.00 3.06 3.21 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 52 Q 8.13 4.07 0.00 2.27 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.68 0.00 0.00 0.00 0.00 0.00 2.71 2.58 0.00 53 A 7.56 4.22 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 54 L 6.54 3.91 0.00 1.41 1.37 0.37 0.72 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 55 P 0.00 4.37 0.00 2.34 2.00 0.00 3.32 0.00 0.00 3.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.03 0.00 56 E 8.97 3.75 0.00 1.95 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 2.38 2.31 0.00 57 T 7.98 3.83 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 1.18 0.00 0.00 58 Y 8.67 3.72 0.00 3.07 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 59 K 7.76 3.63 0.00 1.59 1.73 0.00 1.72 0.00 0.00 1.45 0.00 0.00 3.02 0.00 0.00 2.95 0.00 0.00 0.00 0.00 0.46 1.17 7.81 60 T 7.37 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 1.20 0.00 0.00 61 G 7.90 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 62 Q 7.09 3.82 0.00 2.00 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.67 0.00 0.00 0.00 0.00 0.00 2.27 2.26 0.00 63 A 7.56 4.29 0.16 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 64 C 7.70 4.52 0.00 3.13 2.79 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 65 G 9.03 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 0.00 0.00 0.00 66 G 9.00 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 0.00 0.00 0.00 67 P 0.00 4.10 0.00 2.15 2.10 0.00 3.64 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.19 0.00 68 Q 8.03 3.89 0.00 2.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.91 0.00 0.00 0.00 0.00 0.00 2.33 2.37 0.00 69 H 8.03 4.25 0.00 3.25 3.53 0.00 5.93 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 70 I 8.07 3.70 1.98 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 1.53 0.57 0.91 0.00 0.00 71 R 8.67 3.96 0.00 2.00 2.01 0.00 3.13 0.00 0.00 3.09 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.65 0.00 72 Y 8.03 4.13 0.00 3.17 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 73 I 8.06 3.30 1.94 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 1.54 0.76 0.85 0.00 0.00 74 E 8.60 3.89 0.00 2.05 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 2.46 0.00 75 A 8.09 3.97 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 76 S 8.08 3.89 0.00 3.47 3.67 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 0.00 0.00 0.00 0.00 77 I 7.97 3.66 1.97 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 1.38 0.62 0.89 0.00 0.00 78 E 8.09 3.87 0.00 2.01 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 2.29 2.31 0.00 79 M 8.03 3.95 0.00 2.12 2.04 0.00 0.00 0.00 0.00 0.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.54 2.53 0.00 80 H 8.58 4.18 0.00 3.15 3.30 0.00 5.67 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 81 A 8.35 3.96 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 82 Q 8.33 3.86 0.00 2.15 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.73 0.00 0.00 0.00 0.00 0.00 2.32 2.49 0.00 83 M 8.26 3.88 0.00 2.28 2.08 0.00 0.00 0.00 0.00 0.00 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.67 2.57 0.00 84 S 8.22 4.47 0.00 3.94 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 85 A 7.63 3.89 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 86 L 7.93 3.58 0.00 1.54 1.55 0.50 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.56 0.00 0.00 0.00 0.00 0.00 0.00 87 N 8.34 4.13 0.00 2.87 2.84 0.00 0.00 7.07 7.06 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 88 T 7.72 3.84 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 1.23 0.00 0.00 89 L 8.05 3.92 0.00 1.57 1.61 0.82 0.67 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 90 Y 7.72 4.32 0.00 3.08 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 91 S 7.90 4.18 0.00 4.03 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 92 I 7.62 3.89 2.00 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.57 0.91 0.00 0.00 93 L 8.12 4.13 0.00 1.68 1.36 0.42 1.01 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 94 G 9.84 4.15 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 0.00 0.00 0.00 95 F 7.16 4.97 0.00 3.09 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 96 I 8.55 3.89 1.64 0.00 0.00 0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.24 0.51 0.00 0.00 97 P 0.00 5.01 0.00 1.98 2.08 0.00 3.64 0.00 0.00 3.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 1.83 0.00 98 K 8.56 4.19 0.00 1.85 1.74 0.00 1.93 0.00 0.00 1.64 0.00 0.00 2.86 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.44 1.56 7.81 99 V 8.56 4.13 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 0.88 0.00 0.00 0.97 0.00 0.00 *100 V 7.65 3.93 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 0.72 0.00 0.00 0.93 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.