NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 I 4.1615 8.0249 121.4481 61.2574 38.6012 173.5921 2 Q 4.7287 8.5474 119.4319 54.1927 31.1755 174.0035 3 R 4.7546 9.1153 123.4323 54.5635 33.4548 174.9542 4 T 4.8707 8.7956 118.3299 60.0315 68.4438 172.3844 5 P 4.8420 0.0000 0.0000 62.8732 32.4735 175.9450 6 K 4.4263 9.3980 122.8194 56.1450 33.6581 175.8479 7 I 5.1119 8.3549 123.8737 59.6513 40.2046 174.8296 8 Q 4.8313 9.4138 125.4164 54.0802 32.2764 174.4281 9 V 5.0727 8.5944 123.6746 61.4714 33.8454 173.8911 10 Y 5.3412 8.4211 124.8641 56.7962 41.7487 173.0690 11 S 5.0953 8.9383 113.9809 56.5087 65.1342 174.3347 12 R 4.1278 8.9978 122.3614 59.2232 30.1878 176.4061 13 H 5.1024 8.3354 113.3139 52.6344 32.0267 171.7763 14 P 4.2935 0.0000 0.0000 62.8712 31.5445 176.5404 15 A 4.1764 8.7957 126.0956 52.5097 19.0825 176.5251 16 E 4.4417 8.5383 122.0672 54.1450 31.6750 174.2743 17 N 4.6721 8.8391 124.5955 55.5974 38.7311 175.5638 18 G 3.9934 9.0713 112.7180 44.8180 0.0000 173.0759 19 K 4.4992 7.4488 118.8794 54.2243 33.9937 176.0826 20 S 4.2448 8.3292 117.8900 58.7447 63.2064 172.5503 21 N 5.0967 8.8299 124.3237 52.7545 43.0090 172.0649 22 F 5.2374 8.9641 116.2431 55.6720 43.0171 173.9997 23 L 4.0871 8.8341 125.8364 53.5410 43.4048 174.7981 24 N 5.4095 8.8230 123.7711 51.5204 41.9362 173.1825 25 C 5.0096 9.3934 122.1531 55.1767 47.5512 171.9832 26 Y 5.4521 9.4706 129.6789 56.7872 40.0281 174.3788 27 V 5.0278 8.7134 120.8156 59.7129 34.5259 175.2221 28 S 5.1664 8.3675 118.3730 58.1665 66.8527 174.9585 29 G 4.2299 8.9562 106.9350 46.6293 0.0000 173.1085 30 F 5.3434 7.3084 114.2413 55.7055 41.2705 174.0382 31 H 5.1622 8.9316 117.2730 54.8824 33.7981 172.0995 32 P 4.9224 0.0000 0.0000 62.2698 32.3904 176.0377 33 S 3.9088 8.4720 113.2081 60.7649 63.2246 174.6085 34 D 4.4039 7.9116 121.2139 54.4461 40.8766 175.3046 35 I 4.6043 8.0031 123.3048 59.6735 41.4684 173.4627 36 E 4.4608 8.9979 129.0853 54.9549 30.9964 175.1167 37 V 4.5615 7.9793 124.3437 60.9159 34.1272 174.2695 38 D 4.9695 8.9903 127.1448 52.4282 44.9238 174.5535 39 L 5.0514 8.3519 121.1589 53.1932 44.2360 175.2750 40 L 5.2284 9.0422 123.5191 52.7440 45.1387 175.2512 41 K 4.4034 9.4211 124.9896 54.9385 34.7701 175.8750 42 N 4.1544 9.7668 126.7800 54.3618 36.7159 175.4559 43 G 3.9185 8.4306 103.8950 45.2645 0.0000 173.2059 44 E 4.5897 8.0837 121.3123 53.6060 31.7272 174.7924 45 R 4.5417 8.4348 126.4557 56.5664 30.7129 175.7721 46 I 4.1480 9.1014 130.9122 61.7648 37.9089 176.4794 *47 E 4.3471 8.7751 124.3515 54.9204 31.5321 173.3601 48 K 3.7192 8.1185 114.5052 58.6760 29.2366 176.1938 49 V 4.2251 7.5296 117.0872 61.5498 33.2641 175.6233 50 E 4.6393 8.3793 127.3287 55.0507 32.1171 174.4622 51 H 5.2705 7.8578 115.7127 53.5450 31.8730 173.0430 52 S 4.5766 8.8537 115.0471 57.8798 64.1286 173.6354 53 D 4.4628 8.4813 120.4581 53.6457 41.2175 176.2977 54 L 4.0392 8.4826 125.5449 55.9433 42.8150 175.7534 55 S 4.8284 8.1619 119.7004 57.0198 66.5163 171.8148 56 F 5.2467 7.5820 113.4938 55.7319 40.7209 174.4190 57 S 4.6446 9.1666 117.3231 57.1887 64.0760 175.5894 58 K 3.5784 8.4585 120.4352 59.5384 31.6558 177.7852 59 D 4.4852 7.8315 115.8800 52.7975 39.3277 177.3393 60 W 3.6475 7.9464 118.7513 57.0770 27.9980 174.6646 61 S 4.4411 7.9276 114.2428 58.1980 63.8633 174.0397 62 F 4.9917 9.0474 121.7470 57.3216 40.7076 174.1295 63 Y 5.4590 8.2573 117.5720 56.0375 41.8855 173.8996 64 L 5.0479 9.7310 120.0699 53.5434 47.0748 174.3826 65 L 5.4401 9.5585 125.4259 53.9422 44.2321 174.4345 66 Y 5.1752 9.2096 124.6791 56.6260 40.2816 174.4466 67 Y 5.8907 8.7500 121.0960 55.9524 42.2296 173.7090 68 T 5.1196 8.3445 114.1453 60.6841 71.1714 172.2845 69 E 4.2527 8.6067 125.8833 56.0084 30.8132 175.4188 70 F 4.8591 9.0154 116.2275 56.2329 42.1021 173.1734 71 T 4.4989 8.1215 115.7496 60.8580 70.3804 172.4797 72 P 4.6946 0.0000 0.0000 62.8051 32.6292 176.0079 73 T 5.0545 8.6549 114.3647 60.1207 72.1676 174.4183 74 E 4.1413 9.0006 120.1403 59.5921 30.0120 179.2428 75 K 4.2527 8.0958 119.6033 57.3074 32.1482 179.7115 76 D 4.7086 7.9308 119.4826 53.9756 41.3581 175.4275 77 E 4.9590 9.0683 123.4149 54.8285 32.3721 174.7811 78 Y 5.3633 8.8961 120.1107 56.6621 42.1568 174.1673 79 A 5.0779 8.7739 121.5402 51.4322 23.6976 174.1382 80 C 5.2827 9.2208 119.5552 54.7554 45.7236 172.5687 81 R 5.0515 9.1243 126.4454 54.5703 32.1869 174.3166 82 V 4.7748 8.8249 126.8123 61.0132 34.5131 173.6914 83 N 5.3212 9.0645 125.9256 52.3534 42.4843 172.3049 84 H 4.9880 8.5001 122.5357 54.8372 32.9422 174.4447 85 V 3.7174 8.3011 123.3122 65.0026 31.1707 177.7459 86 T 4.0021 8.0669 109.7759 63.1958 69.0479 173.4877 87 L 4.6702 7.9417 123.6011 52.9246 42.5144 176.8068 88 S 4.3391 8.6708 118.8298 59.9840 63.6283 174.3003 89 Q 4.5865 7.6072 118.9742 52.9808 32.0303 173.0289 90 P 4.4720 0.0000 0.0000 62.7198 32.2830 175.5038 91 K 4.4090 9.4553 126.3854 55.1744 33.7549 174.9171 92 I 4.8256 8.3461 128.5555 59.8274 38.8367 175.1299 93 V 4.4114 8.4856 127.2700 60.7699 33.6923 175.0709 94 K 4.5503 8.7612 127.5596 56.0463 33.0398 176.4796 95 W 4.6626 9.2617 134.8459 57.0986 31.5995 174.9628 96 D 4.4974 8.4859 126.6834 51.8854 42.3959 176.5951 97 R 3.6730 7.6751 123.3386 58.3659 29.5739 176.8733 98 D 4.7222 8.3384 117.6576 54.4014 41.1797 176.3462 99 M 4.3771 7.9922 125.0687 55.4923 32.6467 175.2558 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 I 8.02 4.16 1.89 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 1.41 1.08 0.93 0.00 0.00 2 Q 8.55 4.73 0.00 2.03 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.42 6.67 0.00 0.00 0.00 0.00 0.00 2.31 2.50 0.00 3 R 9.12 4.75 0.00 1.87 2.08 0.00 3.17 0.00 0.00 3.14 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.59 0.00 4 T 8.80 4.87 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 1.25 0.00 0.00 5 P 0.00 4.84 0.00 2.00 1.70 0.00 3.76 0.00 0.00 3.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.70 0.00 6 K 9.40 4.43 0.00 1.81 1.80 0.00 1.72 0.00 0.00 1.65 0.00 0.00 2.75 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.44 1.29 7.81 7 I 8.35 5.11 1.92 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 1.36 0.89 0.95 0.00 0.00 8 Q 9.41 4.83 0.00 2.34 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.76 0.00 0.00 0.00 0.00 0.00 2.37 2.43 0.00 9 V 8.59 5.07 2.32 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 0.99 0.00 0.00 1.09 0.00 0.00 10 Y 8.42 5.34 0.00 3.22 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 11 S 8.94 5.10 0.00 4.07 3.99 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 12 R 9.00 4.13 0.00 1.85 2.25 0.00 3.15 0.00 0.00 3.03 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.46 0.00 13 H 8.34 5.10 0.00 3.26 3.20 0.00 5.73 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 14 P 0.00 4.29 0.00 2.10 2.09 0.00 3.80 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.17 0.00 15 A 8.80 4.18 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 16 E 8.54 4.44 0.00 1.96 1.76 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 2.27 2.33 0.00 17 N 8.84 4.67 0.00 2.77 2.80 0.00 0.00 7.47 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 18 G 9.07 3.99 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 0.00 0.00 0.00 19 K 7.45 4.50 0.00 1.87 1.67 0.00 1.58 0.00 0.00 1.61 0.00 0.00 2.88 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.37 1.36 7.81 20 S 8.33 4.24 0.00 3.81 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 21 N 8.83 5.10 0.00 2.51 2.29 0.00 0.00 6.70 7.69 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 22 F 8.96 5.24 0.00 3.00 2.89 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 23 L 8.83 4.09 0.00 0.27 0.63 -0.30 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 24 N 8.82 5.41 0.00 1.44 1.99 0.00 0.00 5.97 7.82 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 25 C 9.39 5.01 0.00 2.89 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 26 Y 9.47 5.45 0.00 3.42 3.16 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 27 V 8.71 5.03 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 0.59 0.00 0.00 1.18 0.00 0.00 28 S 8.37 5.17 0.00 3.80 3.22 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 29 G 8.96 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 0.00 0.00 0.00 0.00 30 F 7.31 5.34 0.00 3.12 3.16 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 31 H 8.93 5.16 0.00 3.31 3.23 0.00 5.58 0.00 0.00 0.00 0.00 6.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 P 0.00 4.92 0.00 2.13 2.15 0.00 3.93 0.00 0.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.00 0.00 33 S 8.47 3.91 0.00 3.27 2.63 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 0.00 0.00 0.00 0.00 34 D 7.91 4.40 0.00 2.63 2.63 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 0.00 0.00 0.00 0.00 35 I 8.00 4.60 1.52 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.04 0.65 0.88 0.00 0.00 36 E 9.00 4.46 0.00 1.86 1.77 0.00 0.00 0.00 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 2.18 0.00 37 V 7.98 4.56 0.67 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 0.20 0.00 0.00 0.49 0.00 0.00 38 D 8.99 4.97 0.00 2.49 2.44 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 39 L 8.35 5.05 0.00 1.55 1.52 0.84 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 40 L 9.04 5.23 0.00 1.53 1.52 0.91 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 41 K 9.42 4.40 0.00 1.71 1.59 0.00 1.90 0.00 0.00 1.65 0.00 0.00 2.83 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.13 0.82 7.81 42 N 9.77 4.15 0.00 2.75 2.78 0.00 0.00 7.18 7.24 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 43 G 8.43 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 44 E 8.08 4.59 0.00 1.91 1.88 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 2.18 2.19 0.00 45 R 8.43 4.54 0.00 1.84 1.82 0.00 3.26 0.00 0.00 3.21 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.64 0.00 46 I 9.10 4.15 1.93 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 1.14 0.78 0.92 0.00 0.00 *47 E 8.78 4.35 0.00 1.75 1.74 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 0.00 2.18 1.90 0.00 48 K 8.12 3.72 0.00 2.14 1.88 0.00 1.81 0.00 0.00 1.63 0.00 0.00 2.90 0.00 0.00 2.68 0.00 0.00 0.00 0.00 1.34 0.97 7.81 49 V 7.53 4.23 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 0.89 0.00 0.00 0.96 0.00 0.00 50 E 8.38 4.64 0.00 1.16 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 2.12 2.08 0.00 51 H 7.86 5.27 0.00 2.36 1.83 0.00 5.53 0.00 0.00 0.00 0.00 6.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 S 8.85 4.58 0.00 3.97 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 53 D 8.48 4.46 0.00 2.69 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 54 L 8.48 4.04 0.00 1.64 1.62 0.76 0.55 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 55 S 8.16 4.83 0.00 3.81 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 56 F 7.58 5.25 0.00 2.80 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 57 S 9.17 4.64 0.00 3.92 3.84 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 58 K 8.46 3.58 0.00 1.61 1.69 0.00 1.66 0.00 0.00 1.66 0.00 0.00 2.96 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.29 1.33 7.81 59 D 7.83 4.49 0.00 2.77 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 60 W 7.95 3.65 0.00 3.26 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 61 S 7.93 4.44 0.00 4.12 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 62 F 9.05 4.99 0.00 1.83 2.43 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 63 Y 8.26 5.46 0.00 3.09 2.96 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 64 L 9.73 5.05 0.00 1.91 1.73 1.19 0.63 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 65 L 9.56 5.44 0.00 1.99 1.73 1.05 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 66 Y 9.21 5.18 0.00 3.14 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 67 Y 8.75 5.89 0.00 3.04 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 68 T 8.34 5.12 4.19 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 0.00 0.00 0.00 1.06 0.00 0.00 69 E 8.61 4.25 0.00 1.41 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 2.08 2.11 0.00 70 F 9.02 4.86 0.00 2.89 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 71 T 8.12 4.50 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 1.12 0.00 0.00 72 P 0.00 4.69 0.00 2.10 2.23 0.00 3.33 0.00 0.00 2.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.06 0.00 73 T 8.65 5.05 4.30 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 1.26 0.00 0.00 74 E 9.00 4.14 0.00 2.01 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 2.23 1.88 0.00 75 K 8.10 4.25 0.00 1.77 1.75 0.00 1.77 0.00 0.00 1.70 0.00 0.00 2.91 0.00 0.00 2.64 0.00 0.00 0.00 0.00 1.36 1.03 7.81 76 D 7.93 4.71 0.00 2.89 2.45 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 0.00 0.00 0.00 0.00 77 E 9.07 4.96 0.00 1.89 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 2.28 2.44 0.00 78 Y 8.90 5.36 0.00 3.08 2.74 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 0.00 0.00 0.00 0.00 79 A 8.77 5.08 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 80 C 9.22 5.28 0.00 2.99 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 81 R 9.12 5.05 0.00 1.81 1.68 0.00 3.05 0.00 0.00 3.07 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.49 0.00 82 V 8.82 4.77 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 0.72 0.00 0.00 0.82 0.00 0.00 83 N 9.06 5.32 0.00 2.70 2.52 0.00 0.00 6.30 7.54 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 84 H 8.50 4.99 0.00 3.06 3.01 0.00 5.74 0.00 0.00 0.00 0.00 6.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 V 8.30 3.72 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 0.67 0.00 0.00 0.91 0.00 0.00 86 T 8.07 4.00 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 1.33 0.00 0.00 87 L 7.94 4.67 0.00 1.73 1.86 0.90 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 88 S 8.67 4.34 0.00 3.97 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 0.00 89 Q 7.61 4.59 0.00 2.00 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.95 0.00 0.00 0.00 0.00 0.00 2.24 2.28 0.00 90 P 0.00 4.47 0.00 1.91 1.95 0.00 3.65 0.00 0.00 3.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.22 0.00 91 K 9.46 4.41 0.00 1.78 1.65 0.00 1.61 0.00 0.00 1.66 0.00 0.00 2.83 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.37 1.41 7.81 92 I 8.35 4.83 1.88 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 1.23 0.59 0.93 0.00 0.00 93 V 8.49 4.41 2.15 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 1.15 0.00 0.00 0.97 0.00 0.00 94 K 8.76 4.55 0.00 2.00 1.80 0.00 1.91 0.00 0.00 1.63 0.00 0.00 2.78 0.00 0.00 2.61 0.00 0.00 0.00 0.00 1.44 1.01 7.81 95 W 9.26 4.66 0.00 3.27 3.44 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 96 D 8.49 4.50 0.00 2.60 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 97 R 7.68 3.67 0.00 1.83 1.12 0.00 2.98 0.00 0.00 3.17 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 1.48 0.00 98 D 8.34 4.72 0.00 2.75 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 99 M 7.99 4.38 0.00 2.01 1.93 0.00 0.00 0.00 0.00 0.00 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.65 2.44 0.00 * Residues marked with a * may have inaccurate shift predictions.