NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 P 4.3613 0.0000 0.0000 61.3596 32.2630 177.4038 5 E 4.7102 8.7619 120.5431 55.6223 32.2278 173.9568 6 T 4.5165 8.9650 107.9789 60.8410 71.7394 174.7792 7 R 3.9964 8.4586 119.5323 55.9576 30.6675 174.8285 8 P 2.9700 0.0000 0.0000 62.5797 31.8323 175.2498 9 N 4.8880 6.8676 117.4789 52.4903 41.9968 174.1793 10 H 4.5179 8.9631 118.9825 58.3862 30.2254 175.3053 11 T 5.2194 8.9126 115.9631 61.8881 70.8046 173.8996 12 I 4.9677 8.6695 118.9726 59.3483 40.7910 173.7963 13 Y 4.6031 9.1973 126.9097 56.2804 40.3090 174.0545 14 I 4.8843 8.2662 128.7738 59.5865 39.8978 174.7881 15 N 5.4245 8.4154 122.7001 51.2806 41.0369 173.0980 16 N 4.2973 8.6953 113.5463 54.7020 37.1792 173.7176 17 L 4.4608 7.5882 114.9920 52.8697 42.8806 175.8356 18 N 4.2904 8.6229 119.9540 53.9682 38.7632 175.5077 19 E 4.1378 8.6496 125.4491 58.0474 29.8461 177.9956 20 K 4.1518 8.2253 117.6248 57.3338 32.5313 177.0336 21 I 3.9381 6.8902 120.6036 59.9758 38.0316 176.7295 22 K 4.1649 8.2558 124.0620 55.7579 33.9708 178.1464 23 K 3.8792 8.4839 122.2692 59.9308 32.1204 178.5550 24 D 4.3350 8.0807 117.6879 57.3358 41.0519 177.7452 25 E 3.9431 8.0866 119.2116 59.2159 29.9408 178.1891 26 L 4.0715 7.9761 120.3743 58.3473 42.1750 179.1306 27 K 4.1020 8.1768 118.3258 59.4200 31.9623 179.5667 28 K 4.1196 7.9497 118.7027 59.6111 32.1649 179.7079 29 S 4.4072 8.6711 115.6582 61.3756 62.7155 176.8145 30 L 4.2169 8.2251 121.7809 58.0546 41.3693 178.8401 31 H 4.1983 8.3422 117.5714 59.1538 29.5789 176.9043 32 A 4.0598 8.0034 121.6233 55.5531 18.2565 179.3336 33 I 3.7391 7.5344 116.4465 63.5685 37.6736 177.7080 34 F 5.0656 8.6869 117.4645 58.0389 39.0498 177.9503 35 S 4.2695 8.4190 115.0842 61.1091 62.3491 176.4395 36 R 3.9272 7.8545 117.5740 58.2828 29.8414 177.2234 37 F 4.2945 8.6203 116.9679 58.0238 39.2473 175.3283 38 G 4.5303 7.0449 106.6565 43.6452 0.0000 172.3861 39 Q 4.2125 8.3580 121.5693 56.3288 30.2033 174.6971 40 I 4.6497 8.2595 126.4692 59.8093 38.4628 175.6158 41 L 4.1965 9.0341 128.4713 57.5938 42.2792 176.5049 42 D 4.4487 7.3399 115.3269 53.8341 44.8038 174.6804 43 I 4.9776 8.2986 121.4381 59.5946 40.5754 174.8349 44 L 4.7256 8.7671 127.7724 53.2288 43.5163 176.0369 45 V 4.7926 8.3072 122.5584 61.3720 34.5736 174.0854 46 S 4.7547 8.6626 120.0829 56.7281 66.1770 174.0637 47 R 4.6611 8.5393 122.3785 55.7060 30.6611 176.4734 48 S 4.3337 7.5553 113.3038 57.7564 63.5610 174.8688 49 L 4.0044 8.5823 122.9583 58.4088 41.6538 177.8111 50 K 4.3461 7.4234 116.1177 56.5471 31.6293 176.6544 *52 R 4.1758 7.2130 114.7106 57.3427 30.5136 176.2171 53 G 3.8855 8.8007 106.6149 45.7150 0.0000 172.6770 54 Q 4.8976 7.3844 116.9607 54.0728 32.8444 174.4641 55 A 4.7982 8.5200 121.7308 50.7089 23.5514 175.2829 56 F 4.9513 8.8578 118.5232 55.7396 42.0249 174.6506 57 V 4.2598 8.4816 124.8947 61.1199 33.4273 174.6316 58 I 4.4918 8.3014 130.2595 60.1632 38.0205 175.2960 59 F 5.0586 8.8571 126.6707 56.2839 39.7359 176.6802 60 K 4.2779 8.8774 123.1483 58.7370 32.9918 177.1381 61 E 4.8260 8.1588 118.5599 53.4966 33.2436 176.6899 62 V 3.6218 8.3664 122.0231 66.0237 31.4922 178.5140 63 S 4.1208 8.0173 113.7383 61.3265 62.5188 176.5833 64 S 4.0637 8.1274 119.3357 60.7865 62.5421 176.4267 65 A 3.4906 7.5737 122.7861 55.2602 18.1525 179.6266 66 T 3.9050 7.9223 115.5311 66.3774 68.4663 176.7268 67 N 4.2914 8.0627 118.1649 56.1516 38.3565 177.3569 68 A 2.0000 7.1624 121.1684 54.2222 18.3617 179.2364 69 L 3.8728 7.4378 117.9623 58.2429 42.2490 179.1888 70 R 4.0411 7.4741 116.5639 59.2393 30.1016 178.6746 71 S 4.0689 7.7119 107.9000 59.2680 61.8459 173.1149 *73 Q 3.8951 7.9689 119.1605 56.9562 29.1736 175.0685 74 G 3.9319 9.0576 112.7537 45.5439 0.0000 172.7733 75 F 4.0877 8.0934 121.5716 57.4305 39.7129 172.9412 76 P 4.4058 0.0000 0.0000 62.2395 31.0736 175.4629 77 F 4.8684 9.0807 126.6489 57.4807 41.6298 174.6475 78 Y 3.4146 8.8318 126.5339 59.3861 35.2717 171.0344 79 D 4.5868 8.3773 114.0334 54.6290 38.9032 174.3527 80 K 4.7028 7.8669 118.3299 53.9206 35.9932 175.8643 81 P 4.4145 0.0000 0.0000 62.0635 32.8027 174.7554 *83 R 4.2970 8.3457 118.4177 57.2238 31.2179 175.5428 84 I 5.0276 8.6322 126.6778 59.8695 40.3289 174.7232 85 Q 4.5603 8.8373 123.1790 54.7846 34.1275 173.2330 86 Y 4.9079 8.4300 117.0258 57.1883 39.5507 175.6137 87 A 4.4038 8.7212 124.8643 52.0213 18.7281 178.3494 88 K 4.1158 8.8225 119.6843 58.8353 32.5618 177.6400 89 T 4.7642 7.4770 112.8002 61.1680 72.2287 173.2702 90 D 4.5531 8.4151 122.9728 54.4560 41.7335 177.3974 91 S 4.4400 8.3263 118.2001 57.9488 65.1976 175.3342 92 D 4.3697 8.5323 123.7954 57.8262 40.3467 179.3504 93 I 3.6817 7.6347 118.9163 64.2962 37.1556 177.9487 94 I 3.8992 7.5960 119.2926 63.9296 37.2294 177.7147 95 A 4.1851 7.7232 121.0346 54.6836 18.2552 179.4509 96 K 4.0384 8.0388 115.6572 56.6116 31.5382 177.0658 *98 A 4.1061 8.0713 127.5050 52.5279 18.7916 177.4329 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 4 P 0.00 4.36 0.00 2.07 1.89 0.00 3.70 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 2.08 0.00 5 E 8.76 4.71 0.00 2.16 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 0.00 2.06 2.41 0.00 6 T 8.96 4.52 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 7 R 8.46 4.00 0.00 1.75 1.81 0.00 3.36 0.00 0.00 3.18 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.57 0.00 8 P 0.00 2.97 0.00 1.72 1.50 0.00 3.50 0.00 0.00 3.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.85 0.00 9 N 6.87 4.89 0.00 2.56 2.87 0.00 0.00 7.07 7.89 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 10 H 8.96 4.52 0.00 3.23 3.66 0.00 5.85 0.00 0.00 0.00 0.00 6.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 T 8.91 5.22 4.48 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 12 I 8.67 4.97 1.88 0.00 0.00 0.49 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 0.70 0.99 0.00 0.00 13 Y 9.20 4.60 0.00 2.86 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 14 I 8.27 4.88 1.62 0.00 0.00 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.17 0.91 0.00 0.00 15 N 8.42 5.42 0.00 2.53 2.23 0.00 0.00 6.94 8.85 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 16 N 8.70 4.30 0.00 2.88 3.00 0.00 0.00 6.92 7.78 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 17 L 7.59 4.46 0.00 1.78 1.63 0.93 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 18 N 8.62 4.29 0.00 2.74 2.54 0.00 0.00 7.04 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 19 E 8.65 4.14 0.00 1.98 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 2.38 2.50 0.00 20 K 8.23 4.15 0.00 1.86 1.80 0.00 1.67 0.00 0.00 1.68 0.00 0.00 2.95 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.44 1.37 7.81 21 I 6.89 3.94 1.48 0.00 0.00 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 -0.36 0.42 0.00 0.00 22 K 8.26 4.16 0.00 1.77 1.71 0.00 1.66 0.00 0.00 1.73 0.00 0.00 2.86 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.50 1.46 7.81 23 K 8.48 3.88 0.00 1.82 1.81 0.00 1.80 0.00 0.00 1.75 0.00 0.00 2.91 0.00 0.00 3.21 0.00 0.00 0.00 0.00 1.52 1.52 7.81 24 D 8.08 4.34 0.00 2.76 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 25 E 8.09 3.94 0.00 2.10 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 0.00 2.49 2.46 0.00 26 L 7.98 4.07 0.00 1.86 1.83 1.13 0.24 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 27 K 8.18 4.10 0.00 2.07 1.89 0.00 1.74 0.00 0.00 1.67 0.00 0.00 2.98 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.50 1.65 7.81 28 K 7.95 4.12 0.00 1.98 1.92 0.00 1.82 0.00 0.00 1.68 0.00 0.00 2.96 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.49 1.52 7.81 29 S 8.67 4.41 0.00 4.34 4.20 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.23 4.22 0.00 2.05 1.87 1.02 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 31 H 8.34 4.20 0.00 3.27 3.48 0.00 5.60 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 32 A 8.00 4.06 1.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.53 3.74 1.85 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 -0.03 -0.19 0.00 0.00 34 F 8.69 5.07 0.00 3.27 3.31 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 35 S 8.42 4.27 0.00 4.03 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 36 R 7.85 3.93 0.00 1.65 1.92 0.00 2.21 0.00 0.00 2.74 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.92 0.00 37 F 8.62 4.29 0.00 3.38 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 38 G 7.04 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 39 Q 8.36 4.21 0.00 2.22 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.08 6.82 0.00 0.00 0.00 0.00 0.00 2.49 2.46 0.00 40 I 8.26 4.65 1.86 0.00 0.00 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 0.93 0.77 0.00 0.00 41 L 9.03 4.20 0.00 1.59 1.71 0.93 0.92 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 42 D 7.34 4.45 0.00 2.68 2.42 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.30 4.98 1.88 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 1.21 0.74 0.96 0.00 0.00 44 L 8.77 4.73 0.00 1.69 1.63 0.97 0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 45 V 8.31 4.79 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 0.80 0.00 0.00 0.96 0.00 0.00 46 S 8.66 4.75 0.00 3.92 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 47 R 8.54 4.66 0.00 1.81 1.90 0.00 3.25 0.00 0.00 3.39 7.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.57 0.00 48 S 7.56 4.33 0.00 4.05 4.02 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 0.00 0.00 0.00 49 L 8.58 4.00 0.00 1.61 1.78 0.93 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 50 K 7.42 4.35 0.00 1.78 1.85 0.00 1.69 0.00 0.00 1.77 0.00 0.00 3.16 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.48 1.44 7.81 *52 R 7.21 4.18 0.00 2.01 2.36 0.00 3.20 0.00 0.00 3.44 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.60 0.00 53 G 8.80 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 0.00 0.00 0.00 54 Q 7.38 4.90 0.00 1.96 1.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.76 6.57 0.00 0.00 0.00 0.00 0.00 2.18 2.41 0.00 55 A 8.52 4.80 1.08 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 0.00 0.00 56 F 8.86 4.95 0.00 3.01 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 57 V 8.48 4.26 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 0.16 0.00 0.00 0.50 0.00 0.00 58 I 8.30 4.49 1.81 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 1.25 0.49 0.92 0.00 0.00 59 F 8.86 5.06 0.00 3.10 2.98 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 60 K 8.88 4.28 0.00 1.87 1.93 0.00 1.79 0.00 0.00 1.74 0.00 0.00 2.95 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.51 1.47 7.81 61 E 8.16 4.83 0.00 2.06 1.79 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 2.33 2.32 0.00 62 V 8.37 3.62 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 0.99 0.00 0.00 0.61 0.00 0.00 63 S 8.02 4.12 0.00 4.07 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 64 S 8.13 4.06 0.00 3.82 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 65 A 7.57 3.49 1.52 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 0.00 0.00 0.00 0.00 0.00 0.00 66 T 7.92 3.90 4.41 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 67 N 8.06 4.29 0.00 2.82 3.04 0.00 0.00 6.94 7.91 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 68 A 7.16 2.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 7.44 3.87 0.00 1.37 1.68 0.78 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.00 0.00 0.00 0.00 0.00 0.00 70 R 7.47 4.04 0.00 1.79 1.95 0.00 3.20 0.00 0.00 3.14 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.67 0.00 71 S 7.71 4.07 0.00 3.95 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 *73 Q 7.97 3.90 0.00 2.22 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 5.89 0.00 0.00 0.00 0.00 0.00 2.23 2.43 0.00 74 G 9.06 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 75 F 8.09 4.09 0.00 2.90 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 76 P 0.00 4.41 0.00 1.69 1.83 0.00 2.55 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 1.78 1.90 0.00 77 F 9.08 4.87 0.00 3.10 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 78 Y 8.83 3.41 0.00 2.97 2.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 D 8.38 4.59 0.00 2.86 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 80 K 7.87 4.70 0.00 1.86 1.68 0.00 1.68 0.00 0.00 1.77 0.00 0.00 3.18 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.37 1.57 7.81 81 P 0.00 4.41 0.00 2.06 2.04 0.00 3.73 0.00 0.00 3.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.06 0.00 *83 R 8.35 4.30 0.00 1.94 2.14 0.00 3.14 0.00 0.00 3.36 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.69 0.00 84 I 8.63 5.03 1.81 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.81 0.80 0.00 0.00 85 Q 8.84 4.56 0.00 2.09 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.91 0.00 0.00 0.00 0.00 0.00 2.30 2.40 0.00 86 Y 8.43 4.91 0.00 3.00 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 87 A 8.72 4.40 1.60 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 0.00 0.00 88 K 8.82 4.12 0.00 1.75 1.88 0.00 1.66 0.00 0.00 1.65 0.00 0.00 2.91 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.42 1.39 7.81 89 T 7.48 4.76 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 1.20 0.00 0.00 90 D 8.42 4.55 0.00 2.66 2.59 0.00 0.00 0.00 0.00 0.00 0.00 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 8.33 4.44 0.00 3.84 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 92 D 8.53 4.37 0.00 2.71 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 93 I 7.63 3.68 1.85 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 1.61 0.71 0.89 0.00 0.00 94 I 7.60 3.90 1.99 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 1.54 0.69 0.77 0.00 0.00 95 A 7.72 4.19 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 96 K 8.04 4.04 0.00 1.76 1.83 0.00 1.72 0.00 0.00 1.69 0.00 0.00 2.96 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.46 1.54 7.81 *98 A 8.07 4.11 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 * Residues marked with a * may have inaccurate shift predictions.