NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 G 3.6854 8.3549 109.7208 44.6584 0.0000 173.3975 2 F 4.6035 7.7459 118.9366 52.7281 40.9290 173.2072 3 P 4.3958 0.0000 0.0000 62.6387 32.7053 175.7752 4 I 4.2160 8.3803 123.6074 60.0267 37.2415 174.1856 5 P 4.4417 0.0000 0.0000 63.2480 31.7591 176.0244 6 D 4.5947 8.2960 119.5664 52.6517 42.7569 173.3810 7 P 4.5915 0.0000 0.0000 62.5795 31.9690 176.3295 8 Y 4.4606 8.7694 121.5766 58.2298 36.9420 174.8873 9 V 4.5564 7.6905 123.4214 59.8890 35.0673 174.7640 10 W 2.5896 8.2070 135.0000 57.0500 31.3054 174.7281 11 D 4.7612 6.9623 121.9703 50.6310 42.2085 174.3886 12 P 4.0958 0.0000 0.0000 65.3962 31.4249 178.6520 13 S 3.9899 7.5612 111.6316 60.3135 62.8273 174.9384 14 F 4.2616 7.4844 118.8364 57.3322 38.8488 176.1394 15 R 4.0313 7.4207 121.4111 56.8407 30.0373 176.6374 16 T 3.9598 8.5596 110.8273 60.7921 69.9896 175.3256 17 F 3.8693 7.4054 118.3199 58.5200 37.0311 174.7771 18 Y 4.7566 7.7910 119.8035 56.1572 38.9573 176.2293 19 S 4.1673 8.8435 122.0345 62.0143 63.0511 177.0527 20 I 3.6975 7.7630 121.3061 64.5359 37.0722 178.4278 21 I 3.7843 7.8330 120.1315 64.5924 36.6678 178.1114 22 D 4.5866 8.7437 120.1703 57.4428 40.1074 178.5946 23 D 4.0302 8.2606 119.6589 57.2474 40.8258 178.6525 24 E 4.0153 8.3152 119.1509 59.5854 29.3424 179.1565 25 H 4.6731 7.9606 117.3070 58.4252 28.8625 177.9416 26 K 3.8774 7.3629 120.2269 59.3856 31.7194 179.5067 27 T 3.9620 7.4803 109.4273 64.7305 68.9160 176.9824 28 L 3.9467 8.0626 121.9159 57.2598 41.4576 179.5237 29 F 4.1033 8.8747 118.3111 60.6541 38.9421 177.0099 30 N 4.4478 8.2877 116.3646 56.6719 38.6331 176.8673 31 G 3.6449 8.1449 106.9701 48.1287 0.0000 175.5853 32 I 3.7171 7.8500 121.7424 63.0085 37.3675 177.5184 33 F 4.1304 8.7330 122.2977 61.9577 39.1598 176.9170 34 H 4.3809 8.5042 115.3881 58.4384 28.3617 177.5072 35 L 4.1725 7.7262 120.7915 57.5594 41.8740 178.6102 36 A 4.1627 7.6447 120.3992 55.0352 18.4765 179.3738 37 I 4.0124 6.9464 116.2225 63.0366 37.7554 176.2675 38 D 4.4775 8.4321 122.1061 52.6029 42.3435 174.6518 39 D 4.7086 8.7365 123.9765 54.7422 41.0701 175.5744 40 N 4.4610 8.1060 115.8331 52.2576 38.1005 175.8119 41 A 4.0011 8.4845 119.7895 55.2022 18.2713 179.4330 42 D 4.2520 8.0202 117.0432 57.7886 41.0332 178.4491 43 N 4.2939 8.0975 116.2507 56.2426 38.5464 177.1973 44 L 3.7308 7.9476 121.7799 58.0576 42.2169 179.2821 45 G 3.5499 8.0772 105.7250 47.5720 0.0000 175.2289 46 E 3.8682 8.1057 121.6182 58.8976 29.6817 178.6670 47 L 3.7707 7.6851 120.2410 58.2408 42.2263 178.6505 48 R 3.7385 8.2857 118.9015 59.4627 29.7992 178.4170 49 R 3.7422 8.0015 118.1804 59.7053 30.2273 178.1494 50 C 4.1234 7.8903 118.2398 62.4660 31.3463 175.8117 51 T 3.6101 8.2174 118.0683 66.3607 67.8855 177.0461 52 G 3.5858 8.2126 107.9662 47.6147 0.0000 175.6570 53 K 3.9933 8.6627 122.3158 59.5662 32.2826 178.5070 54 H 4.3593 8.3213 118.5674 59.3913 29.7970 177.2222 55 F 4.4088 8.5190 119.9611 60.3877 38.5721 177.5273 56 L 4.0583 7.8765 119.9056 58.2968 42.0121 178.5624 57 N 4.3020 8.2940 116.5063 56.4675 38.3873 177.0456 58 E 3.8609 8.3822 120.6079 59.3093 29.7189 178.8221 59 Q 4.2452 8.1899 118.2366 59.0562 28.7726 179.0027 60 V 3.5924 8.2598 119.7509 65.5783 31.3071 177.8026 61 L 3.8177 7.4972 119.4478 58.4949 42.1161 178.6881 62 M 4.0968 8.2560 118.8306 58.4609 31.9219 178.8388 63 Q 3.7839 8.2712 118.0333 58.5254 28.5763 178.4162 64 A 4.1422 7.9907 120.9662 54.0100 18.3344 178.1714 65 S 4.5291 7.5547 110.7708 57.4112 64.3975 174.0824 66 Q 3.2898 7.8673 118.0389 56.2334 26.3824 173.8114 67 Y 4.3946 8.1932 117.0082 58.3378 39.7505 176.1544 68 Q 3.6703 8.2516 127.2209 58.2053 29.6290 176.6413 69 F 4.8203 5.4600 116.4637 56.9672 39.5555 176.7781 70 Y 4.4889 7.7629 123.4705 60.7128 39.0725 175.6176 71 D 4.3250 8.2466 119.6694 57.5055 40.7008 178.5725 72 E 4.0478 8.2262 117.4314 59.5647 29.3383 178.4837 73 H 4.1151 7.6392 117.2837 58.8517 30.2612 176.6674 74 K 3.7878 8.3066 124.2028 60.2016 32.0737 179.0873 75 K 3.9353 7.9796 123.6286 60.3387 31.0091 180.7950 76 E 4.5109 8.0284 118.9836 59.5179 29.3247 179.2516 77 H 3.8173 8.1657 116.3563 58.9395 28.7864 177.6514 78 E 4.2341 8.5416 122.2684 60.2767 29.2446 180.1974 *79 T 3.8799 7.9566 114.3814 66.1596 68.7680 179.5352 80 F 4.3114 7.8498 122.7199 60.5025 39.1652 177.4997 81 I 3.7610 7.9482 120.0157 64.4973 36.9207 177.6337 82 H 4.1125 8.4823 118.9299 59.1681 29.5860 177.1287 83 A 3.8545 8.0255 122.5648 55.1805 17.9769 179.6768 84 L 3.7282 7.2328 116.0109 57.8651 41.6761 179.1839 85 D 4.4526 8.2982 118.5126 55.9475 41.9414 176.7938 86 N 4.9580 7.9594 115.6606 51.6316 38.5467 175.1406 87 W 4.4306 8.0384 129.5770 57.8308 31.5258 176.0072 88 K 4.0465 7.9182 126.1738 54.1771 32.3498 173.5427 89 G 3.4571 5.8234 105.1306 45.7923 0.0000 174.8644 90 D 4.4640 6.3758 122.8484 53.7438 39.2305 177.3101 91 V 4.0928 7.8600 125.2684 64.8283 31.8278 177.7510 92 K 4.2357 8.1131 116.7217 59.7985 32.1225 178.9464 93 W 4.2441 9.0224 128.7283 60.4428 30.5679 177.5405 94 A 4.1531 8.4961 120.8970 55.5454 17.6099 179.8196 95 K 3.5314 7.9177 117.0852 59.2609 32.0217 179.7338 96 S 4.2705 7.8702 114.3845 60.8038 63.2466 176.0906 97 W 3.7524 8.2911 132.4451 60.2711 30.0711 177.3264 98 Y 3.9938 7.8342 118.8757 60.7424 38.1226 177.8902 99 V 3.5340 7.5446 118.9706 66.2037 31.6194 177.6139 100 N 4.1898 8.4893 116.2438 55.6418 38.4150 177.1272 101 H 3.5085 7.7094 120.3838 58.8572 29.9278 176.9672 102 I 3.7520 6.7658 121.5342 63.5779 37.5877 178.0628 103 K 2.0000 6.7733 117.5557 57.7746 31.6088 178.4987 104 T 4.2273 7.1442 108.6313 62.5217 69.7350 176.0097 105 I 3.9655 7.4930 121.8530 62.9700 38.0137 177.8293 106 D 3.8284 7.3091 119.0601 57.2873 40.7270 178.4746 107 F 4.2360 8.1628 120.6391 61.2845 38.5725 178.5030 108 K 4.0874 7.3876 122.1476 59.7524 31.7190 181.4913 109 Y 4.7403 7.8832 116.4907 56.3619 37.8826 175.4100 110 K 4.2647 7.6767 121.8684 58.4790 32.2712 177.1845 111 G 4.0413 9.1212 112.1911 45.8283 0.0000 173.6575 112 K 4.6837 8.6796 117.4669 55.8716 33.2450 176.3835 113 I 4.1273 7.6283 117.8875 60.9933 37.5828 174.9000 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 G 8.35 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 2 F 7.75 4.60 0.00 2.94 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 3 P 0.00 4.40 0.00 2.23 2.09 0.00 3.90 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.00 0.00 4 I 8.38 4.22 2.03 0.00 0.00 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.93 1.25 0.00 0.00 5 P 0.00 4.44 0.00 2.10 2.08 0.00 3.91 0.00 0.00 4.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.20 2.32 0.00 6 D 8.30 4.59 0.00 2.70 2.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 P 0.00 4.59 0.00 2.70 2.32 0.00 3.92 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.08 0.00 8 Y 8.77 4.46 0.00 3.11 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 9 V 7.69 4.56 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 0.81 0.00 0.00 0.82 0.00 0.00 10 W 8.21 2.59 0.00 2.51 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 11 D 6.96 4.76 0.00 2.74 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 12 P 0.00 4.10 0.00 2.11 2.16 0.00 3.52 0.00 0.00 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 2.31 0.00 13 S 7.56 3.99 0.00 3.69 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 14 F 7.48 4.26 0.00 1.75 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 15 R 7.42 4.03 0.00 1.12 0.95 0.00 3.12 0.00 0.00 3.32 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 1.64 0.00 16 T 8.56 3.96 4.70 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 1.64 0.00 0.00 17 F 7.41 3.87 0.00 3.02 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 18 Y 7.79 4.76 0.00 3.16 2.86 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 19 S 8.84 4.17 0.00 3.91 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 20 I 7.76 3.70 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 1.66 0.93 0.95 0.00 0.00 21 I 7.83 3.78 2.23 0.00 0.00 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.90 1.22 0.00 0.00 22 D 8.74 4.59 0.00 2.88 2.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 D 8.26 4.03 0.00 2.80 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 24 E 8.32 4.02 0.00 2.22 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 2.35 2.68 0.00 25 H 7.96 4.67 0.00 3.57 3.85 0.00 5.65 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 K 7.36 3.88 0.00 1.57 1.52 0.00 1.17 0.00 0.00 1.07 0.00 0.00 2.13 0.00 0.00 2.31 0.00 0.00 0.00 0.00 0.30 0.86 7.81 27 T 7.48 3.96 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 28 L 8.06 3.95 0.00 1.88 1.27 0.81 0.75 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 29 F 8.87 4.10 0.00 3.35 3.13 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 0.00 30 N 8.29 4.45 0.00 2.85 3.04 0.00 0.00 7.15 8.45 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 31 G 8.14 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 32 I 7.85 3.72 1.78 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 0.72 0.78 1.02 0.00 0.00 33 F 8.73 4.13 0.00 3.64 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 34 H 8.50 4.38 0.00 3.41 3.41 0.00 5.87 0.00 0.00 0.00 0.00 6.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 L 7.73 4.17 0.00 1.77 1.83 0.78 1.31 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 36 A 7.64 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 37 I 6.95 4.01 1.93 0.00 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.37 0.89 0.00 0.00 38 D 8.43 4.48 0.00 2.59 2.51 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.74 4.71 0.00 2.85 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 40 N 8.11 4.46 0.00 2.98 3.06 0.00 0.00 6.88 6.71 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 41 A 8.48 4.00 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 42 D 8.02 4.25 0.00 2.76 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 43 N 8.10 4.29 0.00 2.78 2.85 0.00 0.00 6.61 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 44 L 7.95 3.73 0.00 1.63 1.65 0.11 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 0.00 0.00 0.00 0.00 45 G 8.08 3.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.11 3.87 0.00 2.06 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 2.27 2.32 0.00 47 L 7.69 3.77 0.00 1.77 1.63 0.78 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 0.00 0.00 0.00 0.00 48 R 8.29 3.74 0.00 1.80 1.99 0.00 3.06 0.00 0.00 2.93 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.61 0.00 49 R 8.00 3.74 0.00 1.87 2.00 0.00 3.12 0.00 0.00 3.06 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.60 0.00 50 C 7.89 4.12 0.00 3.01 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 51 T 8.22 3.61 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 0.54 0.00 0.00 52 G 8.21 3.59 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 0.00 0.00 0.00 53 K 8.66 3.99 0.00 1.83 1.86 0.00 1.64 0.00 0.00 1.57 0.00 0.00 2.92 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.45 1.45 7.81 54 H 8.32 4.36 0.00 3.36 3.43 0.00 5.84 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 F 8.52 4.41 0.00 3.08 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 56 L 7.88 4.06 0.00 1.94 1.88 1.01 0.63 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 57 N 8.29 4.30 0.00 3.03 2.86 0.00 0.00 6.73 7.28 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 58 E 8.38 3.86 0.00 2.11 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 2.19 2.31 0.00 59 Q 8.19 4.25 0.00 2.54 2.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.59 0.00 0.00 0.00 0.00 0.00 2.39 2.71 0.00 60 V 8.26 3.59 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 0.97 0.00 0.00 0.95 0.00 0.00 61 L 7.50 3.82 0.00 1.72 1.40 0.66 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 0.00 0.00 0.00 0.00 62 M 8.26 4.10 0.00 2.44 2.54 0.00 0.00 0.00 0.00 0.00 2.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.64 2.18 0.00 63 Q 8.27 3.78 0.00 2.13 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.80 0.00 0.00 0.00 0.00 0.00 1.58 1.65 0.00 64 A 7.99 4.14 1.29 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 0.00 0.00 0.00 65 S 7.55 4.53 0.00 3.82 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 66 Q 7.87 3.29 0.00 2.16 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.71 0.00 0.00 0.00 0.00 0.00 2.26 2.24 0.00 67 Y 8.19 4.39 0.00 2.98 3.05 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 68 Q 8.25 3.67 0.00 1.55 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 7.29 0.00 0.00 0.00 0.00 0.00 1.62 2.00 0.00 69 F 5.46 4.82 0.00 2.95 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 70 Y 7.76 4.49 0.00 3.23 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 71 D 8.25 4.32 0.00 2.87 2.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 E 8.23 4.05 0.00 2.26 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 0.00 2.50 2.71 0.00 73 H 7.64 4.12 0.00 3.63 3.47 0.00 5.79 0.00 0.00 0.00 0.00 7.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 K 8.31 3.79 0.00 1.27 1.78 0.00 1.81 0.00 0.00 1.75 0.00 0.00 3.34 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.52 1.36 7.81 75 K 7.98 3.94 0.00 1.82 1.84 0.00 1.87 0.00 0.00 1.65 0.00 0.00 2.89 0.00 0.00 2.77 0.00 0.00 0.00 0.00 1.38 1.38 7.81 76 E 8.03 4.51 0.00 2.23 2.21 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 2.60 2.48 0.00 77 H 8.17 3.82 0.00 3.34 3.21 0.00 5.65 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 78 E 8.54 4.23 0.00 2.31 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 2.50 2.67 0.00 *79 T 7.96 3.88 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 1.21 0.00 0.00 80 F 7.85 4.31 0.00 1.51 3.14 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 81 I 7.95 3.76 2.04 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.07 0.99 0.00 0.00 82 H 8.48 4.11 0.00 3.44 3.50 0.00 5.79 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 83 A 8.03 3.85 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 84 L 7.23 3.73 0.00 1.61 1.44 -0.28 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 85 D 8.30 4.45 0.00 2.70 2.68 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 0.00 0.00 0.00 0.00 86 N 7.96 4.96 0.00 2.60 2.63 0.00 0.00 6.98 7.70 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 87 W 8.04 4.43 0.00 3.32 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 88 K 7.92 4.05 0.00 1.80 1.67 0.00 1.84 0.00 0.00 1.71 0.00 0.00 2.91 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.27 0.97 7.81 89 G 5.82 3.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 D 6.38 4.46 0.00 2.39 2.24 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 91 V 7.86 4.09 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 0.80 0.00 0.00 0.93 0.00 0.00 92 K 8.11 4.24 0.00 1.99 1.98 0.00 1.66 0.00 0.00 1.78 0.00 0.00 2.91 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.58 1.53 7.81 93 W 9.02 4.24 0.00 3.49 3.38 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 94 A 8.50 4.15 1.87 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 95 K 7.92 3.53 0.00 1.87 1.69 0.00 1.57 0.00 0.00 1.52 0.00 0.00 2.61 0.00 0.00 2.84 0.00 0.00 0.00 0.00 0.66 1.59 7.81 96 S 7.87 4.27 0.00 4.07 4.17 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 97 W 8.29 3.75 0.00 2.23 2.54 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 7.83 3.99 0.00 2.77 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 99 V 7.54 3.53 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 1.23 0.00 0.00 1.20 0.00 0.00 100 N 8.49 4.19 0.00 2.75 2.66 0.00 0.00 6.64 7.96 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 0.00 101 H 7.71 3.51 0.00 2.02 2.94 0.00 5.79 0.00 0.00 0.00 0.00 6.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 I 6.77 3.75 1.32 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 1.31 2.35 0.71 0.00 0.00 103 K 6.77 2.00 0.00 0.79 0.74 0.00 0.73 0.00 0.00 0.61 0.00 0.00 2.19 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.30 0.56 7.81 104 T 7.14 4.23 4.16 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 1.35 0.00 0.00 105 I 7.49 3.97 1.42 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 1.21 1.08 0.56 0.00 0.00 106 D 7.31 3.83 0.00 2.68 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 0.00 107 F 8.16 4.24 0.00 2.93 2.99 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 0.00 108 K 7.39 4.09 0.00 1.88 1.74 0.00 1.80 0.00 0.00 1.75 0.00 0.00 3.04 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.39 1.33 7.81 109 Y 7.88 4.74 0.00 2.49 2.41 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 0.00 110 K 7.68 4.26 0.00 1.85 1.83 0.00 0.61 0.00 0.00 1.33 0.00 0.00 2.91 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.55 1.38 7.81 111 G 9.12 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 0.00 0.00 0.00 0.00 112 K 8.68 4.68 0.00 2.13 2.15 0.00 2.30 0.00 0.00 2.13 0.00 0.00 3.07 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.57 1.55 7.81 113 I 7.63 4.13 1.69 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.83 -0.30 0.59 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.