NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 5 I 4.1313 8.0249 114.2722 60.6350 38.8598 174.7093 6 R 4.3609 8.4921 122.3598 52.3115 32.9441 173.6970 7 T 4.6759 8.2055 113.1438 58.9479 74.0545 173.9124 8 E 3.7598 8.5986 122.1965 59.8242 29.6789 179.0865 9 E 3.8135 7.9802 117.8015 59.1615 29.5149 179.4640 10 V 3.1613 7.3762 118.3272 65.9534 31.6450 177.5297 11 D 4.3566 7.9924 118.8544 57.9169 40.6789 178.8657 12 H 4.3932 8.2297 116.3851 58.7931 28.7426 177.3841 13 L 3.9860 7.6225 121.5811 58.5215 41.8962 179.1667 14 F 4.6172 8.1180 117.4555 60.6820 38.5684 177.4751 15 E 4.0263 8.2655 117.2795 59.3392 29.4327 179.0162 16 A 3.9392 7.9904 120.7664 55.1416 18.4249 179.7848 17 I 3.3454 7.6394 118.3222 64.3830 36.9726 178.6663 18 L 4.0820 8.2404 118.8337 57.3701 41.4852 178.7283 19 C 4.2348 7.4313 115.2789 60.5424 28.5097 173.9708 20 L 4.2305 7.0837 121.1128 54.3909 41.8274 176.8611 21 K 4.5124 8.8876 120.7641 56.5319 34.5563 176.1817 22 N 4.9879 7.6294 115.0206 50.4148 41.3299 175.1876 23 K 3.9985 8.6959 119.9966 59.5782 32.0603 179.1250 24 E 4.1539 8.3541 119.1605 59.5413 29.5773 178.6561 25 E 4.1263 8.8774 118.6812 59.4804 29.3628 179.1740 26 C 4.4067 8.1167 116.8935 62.9497 28.1916 175.6318 27 Y 4.0775 8.2943 118.4150 61.4188 37.0898 178.6872 28 T 3.9511 8.1540 116.5877 66.7006 68.5988 176.4728 29 F 4.1349 8.5652 122.5622 61.4799 39.5358 177.4577 30 F 3.8297 8.5332 117.5688 60.1640 38.4544 177.6622 31 E 4.2560 8.1945 117.7492 59.1832 29.2403 178.7356 32 D 4.3904 7.3616 117.4272 57.0666 40.9577 178.2472 33 V 3.7310 7.1866 117.1280 63.2826 31.9774 175.5772 34 C 4.9856 7.5898 115.1144 57.5976 30.9961 174.1540 35 T 4.2536 9.0516 113.0772 61.1794 70.5111 175.8432 36 I 3.7197 8.2531 122.1282 64.8496 37.1294 178.3134 37 N 4.3273 8.1848 116.5820 56.3626 38.3843 177.1246 38 E 3.9688 8.2710 119.8978 59.3475 29.5050 179.1427 39 L 3.9207 7.9766 120.3018 58.2059 42.1195 179.0618 40 L 3.9968 8.2578 119.2358 57.7652 41.5097 179.4504 41 S 4.1755 8.2665 113.2554 61.2404 62.3387 176.2311 42 L 4.0256 8.0899 121.8771 57.7380 41.3184 179.3958 43 S 4.1207 8.3827 113.4586 61.2845 62.2933 175.8336 44 Q 3.9806 8.5240 122.7004 59.4511 28.7857 178.6124 45 R 3.9642 8.0322 118.9528 59.3524 30.1334 178.8971 46 F 4.3939 8.4001 120.4183 61.1881 39.1844 176.9013 47 E 3.8521 8.3194 118.3765 59.0585 29.5334 178.5379 48 V 3.5788 7.9000 117.4493 65.9297 31.8645 177.3818 49 A 3.8461 8.0372 120.7825 54.8539 17.9780 180.1391 50 K 3.0365 7.5077 114.2830 57.2358 31.8922 178.3095 *52 L 4.2189 7.8847 119.6037 54.5016 43.3992 179.3509 53 T 3.9202 7.6342 107.2519 64.3211 67.4589 174.9227 54 D 4.4254 8.0749 120.7940 54.0666 40.9742 176.6141 55 K 4.0266 8.0671 118.0427 57.3413 30.0799 176.1616 56 R 4.1577 7.1768 115.3525 55.8584 30.8705 177.6800 57 T 4.2533 8.1984 111.3628 61.8605 70.9157 175.1996 58 Y 4.0696 8.7129 119.4219 61.1754 37.8490 178.7348 59 L 4.0318 8.0281 119.5841 57.7774 41.7190 178.9068 60 D 4.2917 8.0939 117.7908 57.3888 41.1628 178.4100 61 I 3.6411 7.7697 120.2284 64.3925 37.0329 178.3880 62 S 4.2977 8.5092 117.6256 60.9728 62.5019 176.4381 63 E 3.8921 8.0515 120.2880 59.2808 29.4684 178.5277 64 K 4.0949 8.2908 118.9277 59.1070 32.4414 178.0800 65 T 4.3751 8.2491 107.9013 60.9576 69.6632 175.8810 66 G 3.8714 8.3126 109.2017 45.3264 0.0000 173.8006 67 A 4.1106 7.7912 123.7395 51.7518 19.1834 177.8417 68 S 4.4768 8.3311 116.3831 57.8127 65.5007 175.6720 69 T 3.9185 8.4798 118.6682 66.9243 68.2092 176.2225 70 A 4.0382 8.1583 121.9398 55.8617 18.2714 179.7099 71 T 3.8353 7.9050 113.8486 66.7636 68.4588 177.0778 72 I 3.5156 7.7750 121.7146 64.3799 37.0590 178.4272 73 S 4.2390 8.4338 114.3613 61.3478 62.1930 176.2449 74 R 3.9165 8.0383 121.4806 59.3742 29.8878 178.6777 75 V 3.6464 7.9500 118.1550 65.9683 31.5435 177.3272 76 N 4.2898 8.5393 117.2736 56.8433 38.7739 176.7626 77 R 4.0921 8.2767 120.0244 59.4329 30.1734 178.4558 78 S 4.1617 8.1216 112.9881 61.3031 62.2439 175.6199 79 L 4.0757 8.2689 122.1563 58.4440 41.8202 178.6341 80 N 4.3720 8.1500 114.7250 56.1203 38.7747 176.3825 81 Y 4.6077 8.3356 114.4124 59.1984 39.1041 177.1893 82 G 4.0909 8.2419 114.4896 46.0386 0.0000 174.5130 83 N 4.6141 8.7920 119.2267 52.7209 38.2715 174.9473 84 D 4.3713 8.0895 117.4191 55.2367 38.5860 176.3011 85 G 3.7477 7.4353 107.0825 48.7016 0.0000 175.8308 86 Y 3.9455 7.8165 117.5684 60.9207 38.1013 179.1729 87 E 4.3449 7.5112 120.6228 56.2706 29.3613 178.9379 *89 V 4.1022 7.9510 112.2539 61.0480 33.7594 177.9010 90 F 4.7225 8.0684 117.4911 61.0576 39.0981 176.9206 91 S 4.3362 8.8433 116.8670 61.8689 62.4497 178.1309 92 R 4.2910 7.5684 117.4388 56.6089 29.1198 178.1711 *94 K 4.2906 8.2042 117.5655 55.8441 33.6179 176.8406 95 E 4.1411 7.9140 115.0162 58.2149 29.7452 176.9552 96 K 4.1908 7.6029 122.0377 56.4455 32.8673 175.6867 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 I 8.02 4.13 1.86 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 1.42 1.12 0.91 0.00 0.00 6 R 8.49 4.36 0.00 1.84 1.84 0.00 3.34 0.00 0.00 3.29 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.64 0.00 7 T 8.21 4.68 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 1.17 0.00 0.00 8 E 8.60 3.76 0.00 1.97 1.91 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 2.13 2.14 0.00 9 E 7.98 3.81 0.00 2.01 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 2.36 2.38 0.00 10 V 7.38 3.16 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 0.24 0.00 0.00 0.77 0.00 0.00 11 D 7.99 4.36 0.00 2.77 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 12 H 8.23 4.39 0.00 3.26 3.31 0.00 5.65 0.00 0.00 0.00 0.00 6.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 L 7.62 3.99 0.00 1.76 1.67 1.13 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 14 F 8.12 4.62 0.00 3.19 2.97 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 15 E 8.27 4.03 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 2.37 2.53 0.00 16 A 7.99 3.94 1.10 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 17 I 7.64 3.35 2.07 0.00 0.00 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.51 0.99 0.00 0.00 18 L 8.24 4.08 0.00 1.66 1.70 0.95 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 19 C 7.43 4.23 0.00 2.98 2.88 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 20 L 7.08 4.23 0.00 1.69 1.58 0.77 0.72 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 21 K 8.89 4.51 0.00 1.71 1.82 0.00 1.71 0.00 0.00 1.74 0.00 0.00 3.02 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.44 1.48 7.81 22 N 7.63 4.99 0.00 2.98 2.90 0.00 0.00 6.29 6.44 0.00 0.00 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 8.70 4.00 0.00 1.94 2.12 0.00 1.80 0.00 0.00 1.80 0.00 0.00 2.96 0.00 0.00 3.15 0.00 0.00 0.00 0.00 1.55 1.55 7.81 24 E 8.35 4.15 0.00 2.15 2.16 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 2.42 2.53 0.00 25 E 8.88 4.13 0.00 2.22 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 2.37 2.63 0.00 26 C 8.12 4.41 0.00 3.16 3.12 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 27 Y 8.29 4.08 0.00 3.23 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 28 T 8.15 3.95 4.50 0.00 0.00 0.00 0.00 0.00 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 29 F 8.57 4.13 0.00 2.98 2.90 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.53 3.83 0.00 3.20 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 31 E 8.19 4.26 0.00 2.13 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 2.45 2.54 0.00 32 D 7.36 4.39 0.00 2.63 2.57 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.19 3.73 1.63 0.00 0.00 0.00 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 -0.11 0.00 0.00 34 C 7.59 4.99 0.00 3.12 2.83 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 35 T 9.05 4.25 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 36 I 8.25 3.72 1.89 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 1.66 0.95 0.94 0.00 0.00 37 N 8.18 4.33 0.00 2.74 2.88 0.00 0.00 7.10 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 38 E 8.27 3.97 0.00 2.21 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 2.34 2.33 0.00 39 L 7.98 3.92 0.00 1.78 1.85 0.71 0.53 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 40 L 8.26 4.00 0.00 1.86 1.72 0.94 1.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 41 S 8.27 4.18 0.00 3.91 4.08 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 42 L 8.09 4.03 0.00 1.89 1.63 0.93 0.58 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 43 S 8.38 4.12 0.00 3.86 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 44 Q 8.52 3.98 0.00 2.24 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.57 0.00 0.00 0.00 0.00 0.00 2.36 2.55 0.00 45 R 8.03 3.96 0.00 2.05 2.11 0.00 3.24 0.00 0.00 3.13 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 2.00 0.00 46 F 8.40 4.39 0.00 3.28 3.32 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 47 E 8.32 3.85 0.00 2.17 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 2.28 2.29 0.00 48 V 7.90 3.58 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.69 0.00 0.00 0.87 0.00 0.00 49 A 8.04 3.85 0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.51 3.04 0.00 1.35 1.62 0.00 0.86 0.00 0.00 1.28 0.00 0.00 2.44 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.16 1.13 7.81 *52 L 7.88 4.22 0.00 1.82 1.68 0.79 0.55 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 53 T 7.63 3.92 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 1.36 0.00 0.00 54 D 8.07 4.43 0.00 2.65 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 55 K 8.07 4.03 0.00 1.86 1.90 0.00 1.69 0.00 0.00 1.70 0.00 0.00 2.96 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.36 1.36 7.81 56 R 7.18 4.16 0.00 1.75 1.84 0.00 3.30 0.00 0.00 3.24 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.66 0.00 57 T 8.20 4.25 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 1.23 0.00 0.00 58 Y 8.71 4.07 0.00 2.98 3.07 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 0.00 0.00 0.00 0.00 59 L 8.03 4.03 0.00 1.69 1.74 0.94 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 60 D 8.09 4.29 0.00 2.75 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 61 I 7.77 3.64 1.85 0.00 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.58 0.77 0.00 0.00 62 S 8.51 4.30 0.00 4.04 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 63 E 8.05 3.89 0.00 2.01 2.18 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 2.32 2.32 0.00 64 K 8.29 4.09 0.00 1.72 1.79 0.00 1.72 0.00 0.00 1.74 0.00 0.00 3.16 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.42 1.60 7.81 65 T 8.25 4.38 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 1.21 0.00 0.00 66 G 8.31 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 67 A 7.79 4.11 1.22 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 0.00 0.00 68 S 8.33 4.48 0.00 4.08 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 69 T 8.48 3.92 4.31 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 1.37 0.00 0.00 70 A 8.16 4.04 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 71 T 7.91 3.84 4.39 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 1.25 0.00 0.00 72 I 7.77 3.52 1.63 0.00 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.60 -0.28 0.00 0.00 73 S 8.43 4.24 0.00 4.09 4.06 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 74 R 8.04 3.92 0.00 2.14 2.04 0.00 3.18 0.00 0.00 3.12 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.67 0.00 75 V 7.95 3.65 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 0.67 0.00 0.00 0.99 0.00 0.00 76 N 8.54 4.29 0.00 3.02 3.04 0.00 0.00 6.88 7.22 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 77 R 8.28 4.09 0.00 2.06 2.17 0.00 3.38 0.00 0.00 3.10 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.79 0.00 78 S 8.12 4.16 0.00 4.09 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 0.00 79 L 8.27 4.08 0.00 1.91 1.85 0.88 1.03 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 80 N 8.15 4.37 0.00 2.91 2.37 0.00 0.00 6.99 6.74 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 81 Y 8.34 4.61 0.00 3.04 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 82 G 8.24 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 0.00 0.00 0.00 83 N 8.79 4.61 0.00 2.71 2.81 0.00 0.00 6.89 8.08 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 84 D 8.09 4.37 0.00 2.84 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 85 G 7.44 3.75 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 Y 7.82 3.95 0.00 2.85 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 87 E 7.51 4.34 0.00 2.27 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 2.36 2.40 0.00 *89 V 7.95 4.10 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.70 0.00 0.00 1.03 0.00 0.00 90 F 8.07 4.72 0.00 3.21 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 91 S 8.84 4.34 0.00 3.97 3.95 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 92 R 7.57 4.29 0.00 1.95 2.02 0.00 3.11 0.00 0.00 3.09 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.81 0.00 *94 K 8.20 4.29 0.00 1.95 2.13 0.00 1.86 0.00 0.00 1.78 0.00 0.00 3.03 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.34 1.45 7.81 95 E 7.91 4.14 0.00 2.08 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 2.32 2.30 0.00 96 K 7.60 4.19 0.00 1.78 1.70 0.00 1.74 0.00 0.00 1.75 0.00 0.00 3.01 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.36 1.35 7.81 * Residues marked with a * may have inaccurate shift predictions.