NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 A 4.3283 8.2649 123.5824 50.8733 19.9620 176.4443 2 P 4.3476 0.0000 0.0000 62.7474 31.6801 175.3851 3 Q 4.3336 8.8426 120.5023 56.8773 30.5011 175.1887 4 N 4.7485 7.3697 114.6937 50.8367 41.0706 174.8886 5 I 3.6685 8.1444 119.5891 64.4199 37.9813 177.7117 6 T 3.8375 7.8852 116.2109 66.5689 68.1173 176.3099 7 E 3.9386 8.3989 119.4381 59.1970 29.8273 178.7667 8 L 4.1318 7.8135 120.2742 58.5030 42.1039 178.0627 9 C 4.2149 8.4822 118.6209 60.0276 43.2799 175.6992 10 S 3.9994 7.7593 115.0034 61.3141 62.4470 175.6927 11 E 4.1478 7.9648 118.8640 56.3015 29.5670 175.8609 12 Y 4.7936 7.2164 118.6589 56.8105 40.2469 175.5458 *13 H 4.6867 8.7525 118.2919 55.0848 29.3926 176.2311 14 N 4.3642 8.8769 118.0540 54.3467 35.7643 173.8901 15 T 5.2446 7.2071 104.8118 60.4113 71.3653 173.3904 16 Q 4.5973 8.9555 119.6302 55.0018 32.4690 173.4017 17 I 4.6001 8.1321 121.3566 60.8126 38.7774 174.6582 18 Y 4.5841 8.7774 124.1674 56.4698 40.5039 174.8810 19 T 4.4919 8.6041 121.3422 63.3966 69.0019 173.5017 20 I 3.9574 8.8931 126.8324 62.1437 39.0258 177.3076 21 N 4.1901 7.8287 117.0306 53.3975 36.2472 173.0506 22 D 4.8684 7.8169 114.7648 52.5536 45.0044 174.4123 23 K 4.8828 8.3434 122.1278 55.8468 33.4482 176.7822 24 I 3.3806 8.1754 121.3760 61.3433 37.6848 176.1181 25 L 4.4092 8.4548 128.6424 57.6411 42.6602 177.0406 26 S 4.6196 7.7283 111.7108 56.5534 66.9304 172.2032 27 Y 4.8762 7.7944 121.7295 56.0791 41.1134 174.5247 28 T 4.4225 8.4202 123.2084 61.5146 72.0701 172.7187 29 E 4.8375 8.3748 125.4502 54.4279 32.9732 174.2844 30 S 4.8000 9.1704 121.2382 56.5164 65.5229 174.1082 31 L 4.4768 8.6799 125.0732 55.3913 41.3095 176.4234 32 A 4.0339 7.5592 124.5086 52.0195 18.6201 177.9408 33 G 3.6908 8.6293 114.6873 46.7862 0.0000 173.3392 34 K 3.6893 8.4814 120.8155 56.3407 29.3885 177.9804 *36 E 4.7466 7.9309 114.0742 57.6960 29.6907 177.8804 37 M 4.3979 7.6835 123.6024 55.0365 34.7776 175.2098 38 A 5.0554 8.2425 125.8275 50.1402 22.4139 175.1063 39 I 5.1458 8.7298 122.9833 59.3183 41.1899 174.6580 40 I 5.0450 8.8570 119.8971 59.2501 40.8749 174.4447 41 T 5.7188 8.0828 112.2202 59.0382 72.6243 172.4382 42 F 5.2911 8.4379 119.5637 55.2035 42.9283 176.5177 43 K 4.0935 9.0879 119.7527 59.6620 32.5266 177.8659 44 N 4.4264 8.2145 115.6043 54.0773 37.3647 175.6361 45 G 3.9177 8.2957 107.6115 44.9293 0.0000 173.3556 46 A 4.0445 8.6002 122.5122 51.6871 19.8087 177.1290 47 T 4.8795 7.6267 117.1370 61.6803 71.6125 173.4815 48 F 5.3288 9.1227 124.1986 55.6538 43.6189 173.8383 49 Q 5.2525 9.2902 118.6111 54.5037 32.4423 174.2281 50 V 4.7254 8.3797 119.6770 61.0834 33.5219 174.9191 51 E 4.2630 9.0694 130.3979 56.7640 30.2338 177.4507 52 V 3.9769 7.9992 119.7893 59.9044 32.7732 174.7175 *59 D 4.4596 8.2681 121.3504 53.3942 42.9728 176.3563 60 S 4.1242 8.5769 119.6011 61.9575 62.3020 176.7459 61 Q 4.1347 8.1858 122.5231 59.2777 28.6924 179.0970 62 K 4.0699 8.1746 126.9455 60.3736 31.7816 182.6110 63 K 4.2964 7.9238 124.1292 59.4433 31.6248 181.3533 64 A 4.2448 7.8299 120.9919 55.0603 18.3771 179.8299 65 I 3.7508 8.2450 121.1620 65.2595 37.2226 179.0916 66 E 4.0312 8.0647 118.7004 61.0690 29.4711 180.8063 67 R 4.0742 8.1523 119.8946 59.5718 30.0935 178.2323 68 M 4.0585 8.2214 117.9048 58.7264 32.2530 178.3705 69 K 4.1048 8.0931 118.3059 59.4441 32.1903 179.0827 70 D 4.3584 8.1705 119.2606 57.6605 40.7709 178.9427 71 T 3.8692 8.2993 116.5277 66.6315 68.3984 176.5940 72 L 4.0513 8.1326 120.9231 57.8062 41.7077 179.6111 73 R 2.9188 7.7787 118.3250 59.2329 29.9328 178.4553 74 I 3.6320 7.8262 118.2036 63.7542 37.9339 177.4584 75 A 3.9581 8.4390 122.1994 55.3922 18.3257 178.8256 76 Y 3.9590 8.1505 117.9840 61.0865 38.6551 178.5845 77 L 3.7483 7.7321 118.4807 57.2495 41.8251 178.6455 78 T 4.1433 7.8723 107.2960 60.9676 69.2984 174.4265 79 E 3.6304 7.6357 119.3725 57.2241 27.6264 174.3946 80 A 4.1613 7.7241 120.3128 51.5778 19.6188 177.9192 81 K 4.1935 8.6821 123.6734 56.5914 33.7054 175.7210 82 V 4.0113 8.8082 128.9722 62.6427 32.4175 175.5580 83 E 4.3003 9.4261 130.8272 57.5556 29.9580 175.9674 84 K 5.1127 8.3301 116.7696 54.6269 37.3201 174.6793 85 L 5.0275 8.5786 120.8759 53.0848 45.7919 174.6863 86 C 5.1349 8.9016 122.8237 55.0347 43.6520 172.9884 87 V 4.9016 8.5678 118.8191 59.1514 36.2385 174.8099 88 W 4.9694 9.2725 124.8985 56.5059 29.8104 176.2364 89 N 5.2388 9.3710 122.4483 51.6248 37.6665 175.0988 90 N 5.0077 8.2274 114.9562 52.7987 37.6610 174.4886 91 K 4.7196 7.8212 116.5420 55.6540 36.1874 175.5012 92 T 4.6726 8.2278 116.8975 61.0718 71.2066 172.4288 93 P 4.5119 0.0000 0.0000 62.0757 32.4589 176.0163 94 N 4.8399 8.7282 117.9743 53.5787 39.9965 173.8626 95 S 5.0817 8.9959 117.3610 56.7624 64.5309 173.0989 96 I 4.2542 8.9980 129.2796 61.6231 36.7495 175.5820 97 A 4.1064 8.8967 129.7539 53.4593 19.7884 176.8235 98 A 4.6337 7.3110 114.4567 50.6642 23.0937 174.9447 99 I 5.0651 8.1710 118.4082 59.1833 41.4840 174.5402 100 S 4.8930 9.0422 122.0723 56.7710 66.2343 172.6424 101 M 5.2254 8.6340 120.4614 53.5711 35.2218 175.3976 102 A 4.2038 8.1585 125.1516 52.4534 19.5611 175.5409 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 A 8.26 4.33 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 2 P 0.00 4.35 0.00 2.15 2.08 0.00 3.68 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.38 0.00 3 Q 8.84 4.33 0.00 2.02 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.61 0.00 0.00 0.00 0.00 0.00 2.33 2.42 0.00 4 N 7.37 4.75 0.00 2.93 2.88 0.00 0.00 5.90 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 5 I 8.14 3.67 1.83 0.00 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.52 0.87 0.00 0.00 6 T 7.89 3.84 4.34 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 1.18 0.00 0.00 7 E 8.40 3.94 0.00 2.08 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 2.46 0.00 8 L 7.81 4.13 0.00 1.87 1.85 0.94 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 9 C 8.48 4.21 0.00 3.15 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 10 S 7.76 4.00 0.00 4.05 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 11 E 7.96 4.15 0.00 1.77 1.66 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 2.26 2.48 0.00 12 Y 7.22 4.79 0.00 2.88 3.03 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 *13 H 8.75 4.69 0.00 2.83 2.93 0.00 7.31 0.00 0.00 0.00 0.00 6.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 N 8.88 4.36 0.00 3.16 3.12 0.00 0.00 6.67 7.05 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 15 T 7.21 5.24 4.04 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 0.88 0.00 0.00 16 Q 8.96 4.60 0.00 1.94 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.95 0.00 0.00 0.00 0.00 0.00 2.26 1.98 0.00 17 I 8.13 4.60 1.78 0.00 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.78 0.85 0.00 0.00 18 Y 8.78 4.58 0.00 2.84 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 19 T 8.60 4.49 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 1.19 0.00 0.00 20 I 8.89 3.96 1.69 0.00 0.00 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.21 0.05 0.00 0.00 21 N 7.83 4.19 0.00 2.84 2.82 0.00 0.00 6.39 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 22 D 7.82 4.87 0.00 2.90 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 23 K 8.34 4.88 0.00 1.94 1.84 0.00 1.21 0.00 0.00 0.61 0.00 0.00 2.80 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.46 1.49 7.81 24 I 8.18 3.38 2.06 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 1.05 0.66 0.87 0.00 0.00 25 L 8.45 4.41 0.00 1.67 1.72 0.96 0.88 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 26 S 7.73 4.62 0.00 3.68 3.81 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 27 Y 7.79 4.88 0.00 2.45 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 0.00 0.00 0.00 28 T 8.42 4.42 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.06 0.00 0.00 29 E 8.37 4.84 0.00 1.64 1.71 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 2.17 2.28 0.00 30 S 9.17 4.80 0.00 3.81 3.57 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 31 L 8.68 4.48 0.00 1.76 1.75 0.91 0.50 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 32 A 7.56 4.03 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 33 G 8.63 3.69 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 0.00 0.00 0.00 34 K 8.48 3.69 0.00 1.96 1.79 0.00 1.84 0.00 0.00 1.74 0.00 0.00 2.94 0.00 0.00 2.68 0.00 0.00 0.00 0.00 1.25 0.99 7.81 *36 E 7.93 4.75 0.00 1.77 1.86 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 2.13 1.73 0.00 37 M 7.68 4.40 0.00 2.03 1.90 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.63 2.50 0.00 38 A 8.24 5.06 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 39 I 8.73 5.15 1.72 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.54 0.88 0.00 0.00 40 I 8.86 5.04 1.70 0.00 0.00 1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.94 0.99 0.00 0.00 41 T 8.08 5.72 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 1.11 0.00 0.00 42 F 8.44 5.29 0.00 3.26 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 9.09 4.09 0.00 1.91 2.02 0.00 1.62 0.00 0.00 1.81 0.00 0.00 3.19 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.75 1.51 7.81 44 N 8.21 4.43 0.00 2.87 3.04 0.00 0.00 6.33 7.00 0.00 0.00 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 G 8.30 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 46 A 8.60 4.04 1.17 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 0.00 0.00 0.00 0.00 0.00 47 T 7.63 4.88 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 1.10 0.00 0.00 48 F 9.12 5.33 0.00 3.02 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 49 Q 9.29 5.25 0.00 2.16 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.76 0.00 0.00 0.00 0.00 0.00 2.58 2.35 0.00 50 V 8.38 4.73 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 1.02 0.00 0.00 1.00 0.00 0.00 51 E 9.07 4.26 0.00 2.01 1.84 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 2.31 2.35 0.00 52 V 8.00 3.98 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 *59 D 8.27 4.46 0.00 2.74 2.70 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.58 4.12 0.00 3.95 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 61 Q 8.19 4.13 0.00 2.16 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.82 6.68 0.00 0.00 0.00 0.00 0.00 2.51 2.47 0.00 62 K 8.17 4.07 0.00 1.76 1.82 0.00 1.79 0.00 0.00 1.85 0.00 0.00 2.90 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.44 1.08 7.81 63 K 7.92 4.30 0.00 1.77 1.84 0.00 1.78 0.00 0.00 1.65 0.00 0.00 2.89 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.37 1.32 7.81 64 A 7.83 4.24 1.41 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 0.00 0.00 0.00 65 I 8.25 3.75 2.05 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.33 0.99 0.00 0.00 66 E 8.06 4.03 0.00 2.01 1.96 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 2.24 2.19 0.00 67 R 8.15 4.07 0.00 1.89 2.19 0.00 3.08 0.00 0.00 3.10 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.66 0.00 68 M 8.22 4.06 0.00 2.33 2.08 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.64 2.66 0.00 69 K 8.09 4.10 0.00 2.10 1.94 0.00 1.80 0.00 0.00 1.77 0.00 0.00 2.97 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.52 1.54 7.81 70 D 8.17 4.36 0.00 2.92 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 71 T 8.30 3.87 4.42 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 1.23 0.00 0.00 72 L 8.13 4.05 0.00 2.01 1.94 1.03 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 73 R 7.78 2.92 0.00 1.37 1.86 0.00 3.01 0.00 0.00 3.01 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 1.07 0.00 74 I 7.83 3.63 1.83 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 1.43 1.25 1.00 0.00 0.00 75 A 8.44 3.96 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 Y 8.15 3.96 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 77 L 7.73 3.75 0.00 1.60 1.63 0.89 0.77 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 78 T 7.87 4.14 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 1.22 0.00 0.00 79 E 7.64 3.63 0.00 2.09 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.04 0.00 80 A 7.72 4.16 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 81 K 8.68 4.19 0.00 1.87 1.73 0.00 1.72 0.00 0.00 1.75 0.00 0.00 2.77 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.52 1.47 7.81 82 V 8.81 4.01 2.35 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 0.90 0.00 0.00 1.14 0.00 0.00 83 E 9.43 4.30 0.00 2.05 1.96 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 2.26 2.21 0.00 84 K 8.33 5.11 0.00 1.63 1.55 0.00 1.62 0.00 0.00 1.61 0.00 0.00 2.78 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.30 1.35 7.81 85 L 8.58 5.03 0.00 1.15 1.14 0.27 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 0.00 0.00 0.00 0.00 0.00 0.00 86 C 8.90 5.13 0.00 2.82 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 87 V 8.57 4.90 2.31 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 0.46 0.00 0.00 1.31 0.00 0.00 88 W 9.27 4.97 0.00 3.40 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 89 N 9.37 5.24 0.00 2.86 3.13 0.00 0.00 6.85 7.58 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 90 N 8.23 5.01 0.00 2.89 3.01 0.00 0.00 5.94 7.13 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 91 K 7.82 4.72 0.00 1.85 1.72 0.00 1.76 0.00 0.00 1.81 0.00 0.00 2.83 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.46 1.41 7.81 92 T 8.23 4.67 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 1.20 0.00 0.00 93 P 0.00 4.51 0.00 1.93 2.02 0.00 3.69 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 2.07 0.00 94 N 8.73 4.84 0.00 2.99 3.06 0.00 0.00 7.14 7.83 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 95 S 9.00 5.08 0.00 4.09 4.14 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 0.00 0.00 0.00 0.00 96 I 9.00 4.25 1.92 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.69 0.87 0.00 0.00 97 A 8.90 4.11 -0.02 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 0.00 0.00 98 A 7.31 4.63 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 99 I 8.17 5.07 1.85 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 1.40 0.97 0.91 0.00 0.00 100 S 9.04 4.89 0.00 3.85 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 0.00 101 M 8.63 5.23 0.00 1.87 1.97 0.00 0.00 0.00 0.00 0.00 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.53 0.00 102 A 8.16 4.20 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 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.