NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 K 4.3200 8.2993 119.9970 56.8207 33.8176 175.6527 5 I 3.7195 8.2601 114.9937 62.2321 38.2105 174.8233 6 R 4.2056 7.6903 120.0647 56.0297 29.5769 177.0709 7 T 4.6443 7.6789 112.3729 59.0602 73.2572 174.0207 8 E 3.8111 8.6348 121.7792 59.2155 29.6136 178.9253 9 E 3.8309 7.9193 118.4624 59.2374 29.6146 179.1053 10 V 3.2480 7.5418 118.2242 65.8691 31.4140 177.4511 11 D 4.4284 8.1705 118.9503 58.0190 40.7159 178.9227 12 H 4.2602 7.8060 115.9318 58.7288 28.7261 177.3950 13 L 3.9773 7.8950 122.1555 58.4904 41.7394 179.2059 14 F 4.6728 8.2118 117.5916 60.6337 38.6029 177.2838 15 E 3.9613 8.4340 117.5048 59.5399 29.4920 179.1328 16 A 3.9621 8.0254 120.4589 55.2387 18.4509 179.8292 17 I 3.3994 7.6239 118.3377 64.3555 36.9617 178.6776 18 L 4.1066 8.1441 119.3472 57.0343 41.5160 178.2688 19 C 4.3460 7.3768 112.1952 57.7520 30.3528 173.8399 20 L 4.1761 7.1500 122.9649 55.0059 41.6663 177.1290 21 K 4.2715 9.4648 123.1350 57.9572 33.1743 176.5022 22 N 4.7375 7.5846 114.8082 50.5105 40.9521 174.9861 23 K 3.8898 8.5910 120.9672 60.0019 32.0813 178.3166 24 E 4.2556 8.3518 118.1319 59.5418 29.3221 179.0686 25 E 4.0550 8.6708 118.7923 59.3559 29.4108 179.0590 26 C 4.3518 8.1209 116.6427 63.1742 28.2631 175.5921 27 Y 4.1257 8.0152 118.1072 61.5101 37.3999 178.9067 28 T 3.9372 8.2801 116.5358 66.7272 68.6348 176.4321 29 F 4.0625 8.5090 122.3946 61.4871 39.5529 177.5030 30 F 4.0515 8.9137 117.7288 60.2286 38.4272 177.3659 31 E 4.0463 8.1793 118.4795 59.0072 29.4375 178.3061 32 D 4.4178 7.2510 118.1189 57.1326 41.0797 178.5418 33 V 3.7645 7.2685 110.8971 61.6290 31.9669 175.8458 34 C 5.0692 7.3436 115.0674 57.4832 31.4492 174.1844 35 T 4.3391 8.7062 112.7893 60.8342 70.7546 175.9574 36 I 3.6765 8.2246 121.8451 64.9966 37.1551 178.4483 37 N 4.3415 8.1608 116.4077 56.2669 38.3423 177.2674 38 E 3.9768 8.1193 119.7436 59.2779 29.5559 179.1529 39 L 3.9332 7.9631 120.4200 58.1280 42.1296 178.9501 40 L 4.1466 8.1511 120.5378 57.3413 41.5029 179.7498 41 S 4.1765 8.0955 115.3023 61.4249 62.7593 176.6870 42 L 4.0790 7.9784 122.1195 57.7818 41.0094 179.7002 43 S 4.2454 8.1588 114.3646 61.1490 62.9137 176.1795 44 Q 4.0291 8.4754 123.6357 59.3314 28.8095 178.6894 45 R 3.9291 8.1049 118.8926 59.1907 30.0895 178.9155 46 F 4.2576 8.5067 120.4582 61.3532 39.2478 176.8345 47 E 3.8877 8.3299 117.8684 59.1171 29.4781 178.5944 48 V 3.5894 7.8360 117.4526 65.8850 31.8920 177.3562 49 A 3.8356 8.2188 120.7401 54.9074 17.9781 179.8217 50 K 2.9872 7.4401 113.6031 57.5256 31.8915 178.1650 *52 L 4.2738 7.8360 119.5135 54.6816 43.4414 179.3304 53 T 3.9178 7.6449 107.4000 64.6013 67.9066 174.8836 54 D 4.5462 8.2159 120.4719 53.7260 40.4644 176.5287 55 K 3.7734 7.7629 117.0118 57.4350 30.1277 176.1250 56 R 4.2433 7.1503 113.7621 55.8647 31.0179 177.5020 57 T 4.3474 8.1269 110.7207 61.5910 71.1573 175.3769 58 Y 4.1932 8.6493 119.5597 61.1245 37.7770 178.7569 59 L 3.9967 7.9740 120.9711 58.2530 42.3279 178.5956 60 D 4.3615 8.0642 118.5399 57.3417 40.7226 178.8331 61 I 3.6534 7.8222 120.3063 64.3060 37.0525 178.3625 62 S 4.2371 8.2117 115.5147 60.8931 62.0352 175.9555 63 E 3.9411 8.1975 120.0757 59.4177 29.3278 179.0964 64 K 4.1089 8.0470 118.4106 58.9484 32.4397 178.0152 65 T 4.4518 8.2196 107.2528 60.5079 69.8017 175.5456 66 G 3.8440 8.4990 109.4484 45.5457 0.0000 173.9494 67 A 4.0121 7.8146 124.1644 51.9533 19.0339 178.0692 68 S 4.4474 8.3571 117.4745 57.7633 65.6619 175.6386 69 T 3.8451 8.4044 117.7771 66.7458 68.1294 176.5677 70 A 4.0326 7.9957 122.0818 55.4632 18.4391 179.6715 71 T 3.7912 7.8030 113.9149 66.8224 68.5159 176.9525 72 I 3.4662 7.6577 121.6331 64.3123 37.0186 178.2275 73 S 4.1725 8.3107 114.3320 61.5433 62.2848 176.2793 74 R 3.8751 8.0244 121.1229 59.4193 29.7940 178.5515 75 V 3.6456 7.7689 118.0436 66.0719 31.5907 177.2866 76 N 4.2729 8.5184 117.1615 56.8023 38.7434 176.6548 77 R 4.0732 8.2604 119.9636 59.6404 30.1959 178.6113 78 S 4.2480 8.0824 114.4326 61.7581 62.6617 176.4976 79 L 4.1247 8.0784 120.5111 57.6900 41.4706 178.5886 80 N 4.7838 8.0101 113.4652 53.6286 39.5884 175.3130 81 Y 4.7391 8.5999 115.1944 57.3033 40.3656 176.4836 82 G 4.1792 7.9619 111.7039 45.9791 0.0000 174.8616 83 N 4.6555 8.7479 121.0092 52.4812 38.7836 174.9383 84 D 4.3586 8.1579 117.1722 55.2310 38.6144 176.2530 85 G 3.3360 7.4485 107.3262 48.8046 0.0000 175.7040 86 Y 3.8702 7.7902 117.6152 60.8518 38.1402 179.3195 87 E 4.4223 7.4812 120.7937 56.1568 28.7702 178.9096 *89 V 4.1205 7.9109 112.3523 61.1030 33.8310 178.0909 90 F 4.5548 8.2267 118.3691 60.7565 39.1905 176.9310 91 S 4.3386 8.4862 115.2554 61.4699 63.1580 177.0449 92 R 3.9507 7.5985 116.5464 56.8350 29.6927 178.1286 *94 K 4.2551 8.1239 121.6047 56.6430 34.1710 177.7932 95 E 4.0018 8.3804 118.2525 59.4482 28.9881 179.2958 96 K 3.9563 8.1036 119.4603 59.3632 31.9313 178.3088 97 E 4.1862 7.5889 118.4966 59.0116 29.5914 178.4610 98 T 3.7776 8.3388 109.0195 63.9379 68.9401 174.2325 99 A 4.1685 7.2907 129.2341 52.1310 18.9546 175.9760 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 K 8.30 4.32 0.00 1.88 1.89 0.00 1.53 0.00 0.00 1.88 0.00 0.00 3.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.30 1.43 7.81 5 I 8.26 3.72 1.89 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.77 0.93 0.00 0.00 6 R 7.69 4.21 0.00 1.83 1.97 0.00 3.40 0.00 0.00 3.33 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.58 0.00 7 T 7.68 4.64 4.32 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 1.18 0.00 0.00 8 E 8.63 3.81 0.00 2.00 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 2.16 2.31 0.00 9 E 7.92 3.83 0.00 2.02 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 2.36 2.39 0.00 10 V 7.54 3.25 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 0.41 0.00 0.00 0.84 0.00 0.00 11 D 8.17 4.43 0.00 2.83 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 12 H 7.81 4.26 0.00 3.31 3.30 0.00 5.64 0.00 0.00 0.00 0.00 6.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 L 7.90 3.98 0.00 1.69 1.62 1.09 0.82 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 14 F 8.21 4.67 0.00 3.23 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 15 E 8.43 3.96 0.00 2.12 2.03 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 2.38 2.60 0.00 16 A 8.03 3.96 1.13 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 0.00 0.00 17 I 7.62 3.40 2.11 0.00 0.00 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 1.60 0.68 1.06 0.00 0.00 18 L 8.14 4.11 0.00 1.57 1.70 0.92 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 19 C 7.38 4.35 0.00 3.03 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 20 L 7.15 4.18 0.00 1.71 1.63 0.77 0.66 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 21 K 9.46 4.27 0.00 1.77 1.86 0.00 1.73 0.00 0.00 1.75 0.00 0.00 3.01 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.40 1.43 7.81 22 N 7.58 4.74 0.00 2.97 2.90 0.00 0.00 5.91 6.43 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 23 K 8.59 3.89 0.00 1.89 1.95 0.00 1.92 0.00 0.00 1.92 0.00 0.00 3.10 0.00 0.00 3.32 0.00 0.00 0.00 0.00 1.76 1.61 7.81 24 E 8.35 4.26 0.00 2.09 2.07 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 2.48 2.39 0.00 25 E 8.67 4.05 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 2.36 2.61 0.00 26 C 8.12 4.35 0.00 3.17 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 27 Y 8.02 4.13 0.00 3.26 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 28 T 8.28 3.94 4.52 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 1.28 0.00 0.00 29 F 8.51 4.06 0.00 2.99 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 30 F 8.91 4.05 0.00 3.19 3.02 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 31 E 8.18 4.05 0.00 2.17 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 0.00 2.35 2.41 0.00 32 D 7.25 4.42 0.00 2.77 2.55 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 33 V 7.27 3.76 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 -0.17 0.00 0.00 0.52 0.00 0.00 34 C 7.34 5.07 0.00 3.10 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 8.71 4.34 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 8.22 3.68 1.89 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.94 0.93 0.00 0.00 37 N 8.16 4.34 0.00 2.74 2.88 0.00 0.00 7.04 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 8.12 3.98 0.00 2.23 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 2.32 0.00 39 L 7.96 3.93 0.00 1.79 1.81 0.74 0.78 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 8.15 4.15 0.00 1.78 1.72 0.94 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 41 S 8.10 4.18 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 42 L 7.98 4.08 0.00 1.81 1.68 0.84 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 43 S 8.16 4.25 0.00 4.10 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 44 Q 8.48 4.03 0.00 2.20 2.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.83 0.00 0.00 0.00 0.00 0.00 2.36 2.41 0.00 45 R 8.10 3.93 0.00 2.06 2.10 0.00 3.25 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 1.69 2.02 0.00 46 F 8.51 4.26 0.00 3.35 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 47 E 8.33 3.89 0.00 2.07 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 0.00 2.29 2.30 0.00 48 V 7.84 3.59 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 0.71 0.00 0.00 0.92 0.00 0.00 49 A 8.22 3.84 0.28 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 50 K 7.44 2.99 0.00 1.36 1.64 0.00 0.98 0.00 0.00 0.61 0.00 0.00 2.41 0.00 0.00 2.62 0.00 0.00 0.00 0.00 1.05 1.22 7.81 *52 L 7.84 4.27 0.00 1.84 1.71 0.87 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 53 T 7.64 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 1.34 0.00 0.00 54 D 8.22 4.55 0.00 2.65 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 55 K 7.76 3.77 0.00 1.90 1.88 0.00 1.70 0.00 0.00 1.70 0.00 0.00 3.10 0.00 0.00 3.16 0.00 0.00 0.00 0.00 1.35 1.52 7.81 56 R 7.15 4.24 0.00 1.77 1.85 0.00 3.31 0.00 0.00 3.25 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.66 0.00 57 T 8.13 4.35 4.28 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 1.22 0.00 0.00 58 Y 8.65 4.19 0.00 2.95 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 59 L 7.97 4.00 0.00 1.79 1.69 0.94 1.29 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 60 D 8.06 4.36 0.00 2.91 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 61 I 7.82 3.65 1.91 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 1.34 0.69 0.79 0.00 0.00 62 S 8.21 4.24 0.00 3.94 3.98 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 63 E 8.20 3.94 0.00 1.95 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 2.35 2.62 0.00 64 K 8.05 4.11 0.00 1.72 1.90 0.00 1.65 0.00 0.00 1.74 0.00 0.00 3.16 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.43 1.48 7.81 65 T 8.22 4.45 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 1.22 0.00 0.00 66 G 8.50 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 0.00 0.00 0.00 67 A 7.81 4.01 1.21 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 0.00 0.00 0.00 0.00 0.00 68 S 8.36 4.45 0.00 4.07 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 8.40 3.85 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 1.39 0.00 0.00 70 A 8.00 4.03 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 71 T 7.80 3.79 4.33 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 1.19 0.00 0.00 72 I 7.66 3.47 1.36 0.00 0.00 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.56 -0.24 0.00 0.00 73 S 8.31 4.17 0.00 4.02 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 74 R 8.02 3.88 0.00 2.06 2.05 0.00 3.17 0.00 0.00 3.11 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.66 0.00 75 V 7.77 3.65 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 0.89 0.00 0.00 0.99 0.00 0.00 76 N 8.52 4.27 0.00 3.00 3.06 0.00 0.00 6.89 7.21 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 77 R 8.26 4.07 0.00 1.94 2.15 0.00 2.98 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 1.63 1.53 0.00 78 S 8.08 4.25 0.00 4.34 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 79 L 8.08 4.12 0.00 1.87 1.80 0.91 1.09 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 8.01 4.78 0.00 3.04 2.69 0.00 0.00 6.84 7.29 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 81 Y 8.60 4.74 0.00 2.97 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 82 G 7.96 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 0.00 0.00 0.00 0.00 83 N 8.75 4.66 0.00 2.70 2.80 0.00 0.00 6.87 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 8.16 4.36 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 7.45 3.34 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 0.00 86 Y 7.79 3.87 0.00 2.86 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 0.00 0.00 0.00 0.00 87 E 7.48 4.42 0.00 1.92 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 2.41 0.00 *89 V 7.91 4.12 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 0.72 0.00 0.00 1.04 0.00 0.00 90 F 8.23 4.55 0.00 3.03 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 8.49 4.34 0.00 4.06 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 92 R 7.60 3.95 0.00 1.91 2.01 0.00 3.15 0.00 0.00 3.09 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.60 0.00 *94 K 8.12 4.26 0.00 2.03 2.14 0.00 1.73 0.00 0.00 1.84 0.00 0.00 2.93 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.42 1.48 7.81 95 E 8.38 4.00 0.00 2.27 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 2.34 2.50 0.00 96 K 8.10 3.96 0.00 1.99 1.84 0.00 1.65 0.00 0.00 1.59 0.00 0.00 2.91 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.46 1.47 7.81 97 E 7.59 4.19 0.00 2.21 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 2.34 2.48 0.00 98 T 8.34 3.78 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 1.26 0.00 0.00 99 A 7.29 4.17 1.45 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 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.