NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 I 4.1543 8.0249 121.4486 61.2908 38.5971 173.6680 2 Q 4.7301 8.5407 119.5868 54.1545 31.0481 174.0375 3 R 4.7504 9.0666 123.5794 54.5715 33.3816 175.0334 4 T 4.8863 8.7845 118.3002 60.0267 68.4561 172.3795 5 P 4.8426 0.0000 0.0000 62.8738 32.4057 175.9454 6 K 4.4222 9.3930 122.9172 56.1464 33.6391 175.8427 7 I 5.0977 8.3598 123.9241 59.6473 40.1807 174.8433 8 Q 4.8421 9.3978 125.3146 54.0834 32.2942 174.4310 9 V 5.0738 8.5642 123.5486 61.4722 33.9343 173.8834 10 Y 5.3258 8.3376 124.6742 56.8342 41.7373 173.0078 11 S 5.0625 8.9415 113.9408 56.4762 65.1449 174.3269 12 R 4.1304 8.9101 122.1918 59.2035 30.1944 176.4392 13 H 5.1043 8.3425 113.2573 52.6444 32.1326 171.6806 14 P 4.2915 0.0000 0.0000 62.8715 31.5604 176.5058 15 A 4.1985 8.8125 126.0606 52.5135 19.1113 176.4238 16 E 4.4940 8.5561 122.1195 54.0961 32.0204 174.2895 17 N 4.7339 8.8597 124.5227 55.4462 38.7601 175.4428 18 G 3.9351 9.2773 115.3897 45.4003 0.0000 173.7244 *19 K 4.5711 7.4121 120.8792 52.3585 33.6683 181.6670 20 S 4.3040 8.3406 117.9921 58.2109 63.1991 172.6882 21 N 5.0990 8.8709 124.4162 52.7592 42.9283 172.0742 22 F 5.2476 8.9889 115.7324 55.7488 43.1982 173.8678 23 L 4.1724 8.8281 125.6222 53.4462 43.5319 174.7909 24 N 5.3981 8.7797 123.7203 51.5217 42.0113 173.1791 25 C 4.9710 9.4301 122.0115 55.1979 47.7000 172.0514 26 Y 5.4638 9.4876 129.7587 56.7937 39.9721 174.3755 27 V 5.0149 8.7084 120.9514 59.7353 34.4586 175.2983 28 S 5.1603 8.3668 118.5170 58.0828 66.8989 174.9070 29 G 4.2607 8.9461 106.5925 46.6591 0.0000 173.0934 30 F 5.3579 7.4160 114.1818 55.6395 41.2011 174.0589 31 H 5.2724 9.0185 118.7407 54.7489 33.7331 172.0365 32 P 4.8157 0.0000 0.0000 62.3806 32.3522 175.9111 33 S 3.9089 8.4788 113.0879 60.7714 63.2736 174.5386 34 D 4.3956 7.9250 121.1885 54.4739 40.8441 175.3277 35 I 4.6115 7.9997 123.4630 59.6146 41.4918 173.5458 36 E 4.4293 8.9755 129.1499 55.0584 30.8838 175.1591 37 V 4.5578 7.9734 124.4068 60.9014 34.0806 174.2798 38 D 4.9673 9.0010 127.1835 52.4328 44.8781 174.5687 39 L 5.0529 8.3547 121.2466 53.2423 44.1907 175.3196 40 L 5.2567 9.0357 123.3948 52.7601 45.2251 175.2965 41 K 4.3991 9.3441 124.5381 54.9187 34.8900 175.9247 42 N 4.1534 9.7789 126.9570 54.3796 36.7057 175.4654 43 G 3.9188 8.4133 103.7605 45.2898 0.0000 173.1690 44 E 4.5902 8.0665 121.2821 53.5873 31.7611 174.7974 45 R 4.5149 8.4415 126.4243 56.5764 30.6933 175.7905 46 I 4.1299 8.9867 128.5576 61.2063 37.8766 175.8519 47 E 4.3248 8.9140 128.3382 55.4847 31.2948 176.2654 *48 K 3.7571 8.1449 118.9769 55.8260 28.6258 175.9846 49 V 4.3119 7.5461 119.6397 61.7911 33.3354 175.6797 50 E 4.6335 8.3586 127.3263 55.0844 32.1307 174.4661 51 H 5.2635 7.8457 115.5410 53.5754 31.7731 173.1238 52 S 4.5492 9.0321 115.3300 58.0281 64.0503 173.6080 53 D 4.4644 8.4844 120.5021 53.6461 41.2236 176.2881 54 L 4.0393 8.4839 125.5720 55.9281 42.7904 175.7431 55 S 4.8309 8.1568 120.0349 56.9852 66.5417 171.8228 56 F 5.2362 7.5937 113.5882 55.7003 40.7005 174.4811 57 S 4.6479 9.1012 117.2866 57.2014 64.1311 175.5681 58 K 3.5220 8.4495 120.3543 59.5694 31.6566 177.8084 59 D 4.4764 7.8204 115.8329 52.8408 39.3140 177.2932 60 W 3.6443 7.8260 118.6179 57.0411 28.0231 174.6609 61 S 4.4344 7.9134 114.1348 58.1844 63.8665 173.9478 62 F 4.9816 9.0461 121.6547 57.2573 40.4754 174.2098 63 Y 5.4431 8.2431 117.9902 55.8612 41.8636 173.9616 64 L 5.1011 9.7210 120.2512 53.4258 47.1222 174.5240 65 L 5.4724 9.4997 125.0904 53.8546 44.4381 174.4159 66 Y 5.2313 9.2018 124.5424 56.5092 40.2945 174.4747 67 Y 5.8734 8.7775 121.4900 55.4691 42.3201 173.8356 68 T 5.0998 8.2970 113.8192 60.6650 71.1301 172.3571 69 E 4.1736 8.5847 125.9254 56.1201 30.7747 175.4828 70 F 4.8454 8.9720 116.0684 56.2709 42.0704 173.1608 71 T 4.5484 8.1195 115.8398 60.8658 70.3087 172.4838 72 P 4.7105 0.0000 0.0000 62.8126 32.6354 176.0088 73 T 5.0682 8.4992 111.8615 59.4510 72.2020 173.5065 74 E 4.0657 9.0516 124.9128 59.9400 29.8793 178.9164 75 K 4.1970 8.0790 118.8494 57.2958 32.1591 179.2614 76 D 4.7159 7.9476 119.5000 53.9698 41.3872 175.4129 77 E 4.9576 9.0810 123.3555 54.8143 32.4319 174.7625 78 Y 5.3743 8.9003 120.1418 56.6372 42.1735 174.2039 79 A 5.0759 8.7923 121.6001 51.3703 23.6306 174.1271 80 C 5.2542 9.2919 119.8277 54.7697 45.2500 172.5470 81 R 5.0163 9.0634 126.5574 54.5662 32.2050 174.3530 82 V 4.7915 8.7870 126.6242 61.0172 34.6401 173.6804 83 N 5.3117 9.1019 125.8576 52.3580 42.4765 172.3006 84 H 4.9967 8.5068 122.5571 54.8489 32.9447 174.4327 85 V 3.6405 8.3018 123.2868 65.0141 31.1665 177.7702 86 T 3.9998 8.0816 109.8121 63.2435 69.0332 173.4964 87 L 4.6779 7.8956 123.5808 52.9515 42.5151 176.8233 88 S 4.2964 8.8142 121.2780 60.6223 63.6402 174.9346 *89 Q 4.6277 7.5942 118.1775 52.0148 31.6861 178.1275 90 P 4.5452 0.0000 0.0000 62.1900 32.2624 175.6097 91 K 4.3968 9.4033 126.3113 55.2430 33.7102 174.9506 92 I 4.8016 8.3468 128.5137 59.7964 38.9054 175.1105 93 V 4.4073 8.5314 127.3214 60.7776 33.6659 175.0430 94 K 4.5842 8.7540 127.6167 56.0335 33.0313 176.5107 95 W 4.6531 9.2967 134.8923 57.1276 31.5851 174.9461 96 D 4.4947 8.4820 126.7048 51.8928 42.4153 176.5861 97 R 3.6865 7.6867 123.3068 58.3603 29.5981 176.8653 98 D 4.7261 8.3432 117.7176 54.4151 41.1518 176.3450 99 M 4.3816 7.9884 125.0920 55.5047 32.6904 175.2267 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 4.15 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 8.54 4.73 0.00 2.03 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.67 0.00 0.00 0.00 0.00 0.00 2.32 2.50 0.00 3 R 9.07 4.75 0.00 1.88 2.08 0.00 3.17 0.00 0.00 3.14 7.19 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 8.78 4.89 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 1.71 0.00 3.75 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 1.71 0.00 6 K 9.39 4.42 0.00 1.68 1.80 0.00 1.65 0.00 0.00 1.68 0.00 0.00 2.85 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.49 1.60 7.81 7 I 8.36 5.10 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 9.40 4.84 0.00 2.34 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 6.76 0.00 0.00 0.00 0.00 0.00 2.37 2.44 0.00 9 V 8.56 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 0.96 0.00 0.00 1.10 0.00 0.00 10 Y 8.34 5.33 0.00 3.23 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 5.06 0.00 4.23 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 12 R 8.91 4.13 0.00 1.86 2.24 0.00 3.14 0.00 0.00 3.03 7.16 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 6.93 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 2.18 0.00 15 A 8.81 4.20 1.59 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 16 E 8.56 4.49 0.00 2.06 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 2.26 1.88 0.00 17 N 8.86 4.73 0.00 2.77 2.80 0.00 0.00 7.46 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 9.28 3.94 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 0.00 0.00 0.00 *19 K 7.41 4.57 0.00 1.78 1.58 0.00 1.82 0.00 0.00 1.63 0.00 0.00 2.73 0.00 0.00 2.68 0.00 0.00 0.00 0.00 1.30 1.22 7.81 20 S 8.34 4.30 0.00 3.80 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 21 N 8.87 5.10 0.00 2.51 2.31 0.00 0.00 6.69 7.25 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 22 F 8.99 5.25 0.00 2.99 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 4.17 0.00 0.27 0.61 -0.31 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 24 N 8.78 5.40 0.00 1.44 1.96 0.00 0.00 5.97 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 25 C 9.43 4.97 0.00 2.88 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 26 Y 9.49 5.46 0.00 3.43 3.15 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 0.00 0.00 0.00 0.00 27 V 8.71 5.01 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 0.59 0.00 0.00 1.17 0.00 0.00 28 S 8.37 5.16 0.00 3.81 3.25 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 29 G 8.95 4.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 F 7.42 5.36 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 9.02 5.27 0.00 3.31 3.24 0.00 5.58 0.00 0.00 0.00 0.00 6.66 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 4.82 0.00 2.13 2.15 0.00 3.94 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 8.48 3.91 0.00 3.29 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 7.92 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 4.61 1.52 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 0.65 0.84 0.00 0.00 36 E 8.98 4.43 0.00 1.87 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 2.21 2.18 0.00 37 V 7.97 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 0.47 0.00 0.00 38 D 9.00 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 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 40 L 9.04 5.26 0.00 1.53 1.52 0.91 0.30 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 41 K 9.34 4.40 0.00 1.72 1.59 0.00 1.90 0.00 0.00 1.66 0.00 0.00 2.83 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.14 0.82 7.81 42 N 9.78 4.15 0.00 2.75 2.78 0.00 0.00 7.17 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 43 G 8.41 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 8.07 4.59 0.00 1.92 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 8.44 4.51 0.00 1.84 1.82 0.00 3.26 0.00 0.00 3.21 7.17 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 8.99 4.13 1.92 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 1.28 0.78 0.92 0.00 0.00 47 E 8.91 4.32 0.00 2.11 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 2.27 1.87 0.00 *48 K 8.14 3.76 0.00 1.93 1.73 0.00 1.78 0.00 0.00 1.63 0.00 0.00 2.90 0.00 0.00 2.69 0.00 0.00 0.00 0.00 1.26 0.98 7.81 49 V 7.55 4.31 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 1.09 0.00 0.00 0.97 0.00 0.00 50 E 8.36 4.63 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 7.85 5.26 0.00 2.33 1.85 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 9.03 4.55 0.00 3.94 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 0.81 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 55 S 8.16 4.83 0.00 3.80 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 F 7.59 5.24 0.00 2.80 2.38 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 57 S 9.10 4.65 0.00 3.93 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 8.45 3.52 0.00 1.87 1.69 0.00 1.85 0.00 0.00 1.76 0.00 0.00 2.98 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.45 1.01 7.81 59 D 7.82 4.48 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 7.83 3.64 0.00 3.29 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 61 S 7.91 4.43 0.00 4.03 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 4.98 0.00 1.83 2.42 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 0.00 63 Y 8.24 5.44 0.00 3.08 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 64 L 9.72 5.10 0.00 1.91 1.74 1.18 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 65 L 9.50 5.47 0.00 2.00 1.72 1.08 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 66 Y 9.20 5.23 0.00 3.16 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 8.78 5.87 0.00 3.03 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 68 T 8.30 5.10 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 1.05 0.00 0.00 69 E 8.58 4.17 0.00 1.43 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 8.97 4.85 0.00 2.90 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 4.55 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 1.16 0.00 0.00 72 P 0.00 4.71 0.00 2.11 2.25 0.00 3.33 0.00 0.00 2.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.03 0.00 73 T 8.50 5.07 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 9.05 4.07 0.00 1.98 2.05 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 2.31 2.33 0.00 75 K 8.08 4.20 0.00 1.82 1.70 0.00 1.86 0.00 0.00 1.70 0.00 0.00 2.91 0.00 0.00 2.60 0.00 0.00 0.00 0.00 1.36 1.03 7.81 76 D 7.95 4.72 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 9.08 4.96 0.00 1.88 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 2.27 2.44 0.00 78 Y 8.90 5.37 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 8.79 5.08 1.30 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 0.00 0.00 0.00 80 C 9.29 5.25 0.00 2.98 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 81 R 9.06 5.02 0.00 1.82 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 8.79 4.79 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 0.81 0.00 0.00 83 N 9.10 5.31 0.00 2.69 2.52 0.00 0.00 6.30 7.68 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 84 H 8.51 5.00 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 3.64 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 0.70 0.00 0.00 0.91 0.00 0.00 86 T 8.08 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 1.34 0.00 0.00 87 L 7.90 4.68 0.00 1.75 1.86 0.89 0.75 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 8.81 4.30 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 7.59 4.63 0.00 2.03 1.84 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 2.16 1.91 0.00 90 P 0.00 4.55 0.00 1.90 1.98 0.00 3.62 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 9.40 4.40 0.00 1.78 1.65 0.00 1.61 0.00 0.00 1.65 0.00 0.00 2.82 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.37 1.41 7.81 92 I 8.35 4.80 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 8.53 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 1.14 0.00 0.00 0.97 0.00 0.00 94 K 8.75 4.58 0.00 1.74 1.80 0.00 1.82 0.00 0.00 1.66 0.00 0.00 2.87 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.50 1.48 7.81 95 W 9.30 4.65 0.00 3.26 3.45 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 96 D 8.48 4.49 0.00 2.59 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 7.69 3.69 0.00 1.83 1.11 0.00 2.99 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 1.24 1.48 0.00 98 D 8.34 4.73 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 2.05 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.