NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -2 S 4.4706 8.3349 115.4125 58.0707 64.5819 173.7159 -1 N 4.2314 8.5398 118.7135 55.8833 38.8651 176.4295 0 A 4.0507 7.9269 117.7774 53.3893 19.4995 178.4963 0 S 4.2007 7.9969 109.6773 59.1893 64.1995 175.2963 3 Q 4.0719 8.9413 120.9604 58.6683 28.4012 178.2546 4 E 4.1835 8.2717 120.9013 58.8931 29.8440 178.3298 5 A 4.1320 8.1491 120.3053 55.3923 18.2124 179.2407 6 F 4.3823 8.1406 118.5341 61.4017 39.3599 177.2104 7 E 3.7983 8.5115 118.5154 59.3374 29.2334 178.7928 8 N 4.2743 8.7458 117.4812 56.4808 39.0452 176.9037 9 K 3.9926 7.8120 120.7164 59.2369 32.0950 178.8643 10 L 3.7974 7.6644 118.6739 57.8087 41.9356 178.4880 11 Y 4.1083 8.2020 119.3257 60.7885 38.8397 178.0907 12 A 4.0730 8.2029 121.6033 55.2856 18.4661 179.3458 13 N 4.3647 8.1529 114.5722 55.9726 38.4982 177.1692 14 L 4.0899 7.5822 119.6167 56.5148 41.4093 178.5413 15 E 3.9532 7.7907 117.8670 58.1091 29.4322 177.7646 16 A 4.4139 7.6428 119.5441 51.2174 19.3688 176.8198 17 V 4.0375 7.5633 119.4429 61.1755 32.4124 174.6565 18 I 4.4449 8.0421 127.9312 59.4892 39.0769 174.9877 19 D 4.5533 8.7332 124.8773 52.4270 39.6067 175.2805 20 P 4.2406 0.0000 0.0000 65.5211 31.6621 178.9751 21 E 4.2559 8.2739 117.1963 58.4260 29.4137 177.6535 22 L 4.4792 7.2515 116.5144 53.6287 43.4973 177.2267 23 G 3.8914 8.5095 106.3793 45.9532 0.0000 173.4122 24 V 4.4639 7.2925 117.6666 59.7193 34.9187 174.6083 25 D 4.9678 8.3652 125.5362 52.9519 41.7365 177.6401 26 I 3.6867 8.3386 115.3552 63.7800 37.4850 178.8734 27 V 3.3666 7.5746 119.8570 66.1536 31.3169 177.7053 28 N 4.5076 8.7642 114.8471 55.9202 38.4220 177.0486 29 L 4.4027 7.8434 119.5579 55.6882 41.7210 177.9419 30 G 4.1833 7.9370 106.5501 46.0040 0.0000 174.5251 31 L 4.0171 7.9062 120.4603 55.6876 41.9459 177.2059 32 V 4.0452 7.6866 118.4757 61.8072 31.5509 174.6297 33 Y 4.7648 8.7042 126.3340 60.0256 38.7462 175.6973 34 D 4.8326 7.7038 117.1279 52.9454 45.0076 174.2799 35 V 4.9755 8.4047 123.9844 61.3969 34.3366 174.5391 36 T 5.0580 9.1862 117.2020 59.9827 72.3525 172.6644 37 A 5.8749 9.1224 123.6813 49.5733 22.8585 175.8031 38 D 4.9394 8.3335 119.5128 51.7852 42.1783 176.7262 39 E 3.9902 8.7282 117.1792 59.4991 29.5209 177.4730 40 N 4.7069 8.2453 114.1771 52.5362 38.7522 174.3322 41 N 4.2608 7.9353 114.2869 54.3636 36.9348 173.2523 42 N 5.2072 8.9960 115.5238 52.6204 40.3037 174.2170 43 A 5.3421 9.0656 125.1311 50.1216 22.2574 175.2141 44 V 4.6664 8.9944 121.7980 61.1130 34.3253 174.3464 45 I 4.7787 8.9770 129.1928 60.0794 39.3340 174.7728 46 T 5.2594 8.6649 124.5175 61.1378 70.3392 174.5149 *48 T 4.0344 8.5173 116.7734 61.9880 67.5918 175.4516 *50 T 3.6575 8.5114 106.5987 60.9686 70.2560 173.8530 51 S 4.7364 7.3655 114.1221 56.7582 65.7437 173.1836 52 I 3.1326 7.8436 122.4583 62.3330 37.1137 176.8450 53 G 3.7963 8.7589 112.7495 45.0959 0.0000 172.6566 54 C 3.9579 7.4230 119.3925 59.1476 31.6260 174.0824 55 P 4.3589 0.0000 0.0000 62.0478 30.4792 177.5926 *57 A 4.3863 8.2995 122.0206 52.2877 20.7992 180.0105 58 G 3.6054 8.0636 102.0003 48.0100 0.0000 175.3772 59 Q 3.9814 8.0366 121.6145 58.9177 28.9855 178.4068 60 I 3.6275 7.6092 120.2589 64.2444 37.1512 178.1605 61 V 3.5287 7.8485 119.4160 66.2447 31.2894 178.2891 62 S 4.1483 8.1484 113.7148 61.4461 62.7326 176.0428 63 D 4.2961 8.4487 122.9541 57.1179 40.5472 178.7554 64 V 3.5344 7.9849 118.9238 66.0554 31.4976 178.3421 65 K 3.9739 7.8234 117.8426 59.1289 31.9266 179.3191 66 K 3.8918 8.1565 119.9929 59.5400 32.1361 179.0868 67 V 3.5713 8.0892 118.8524 65.9631 31.4748 178.0185 68 L 3.9819 8.0006 119.0048 57.8470 41.2817 179.7178 69 S 4.2283 7.9538 112.9138 61.3061 62.9695 176.5418 70 T 4.0705 7.7497 118.8124 66.5269 68.5887 176.2541 71 N 4.7954 8.3508 115.8565 53.2993 40.2307 175.8420 72 V 4.3904 7.5391 120.5902 59.7057 31.4288 173.7341 73 P 4.3733 0.0000 0.0000 64.6719 31.6673 177.6942 74 E 4.1703 8.1404 114.4422 57.8710 30.0767 177.6367 75 V 4.2992 7.7818 113.5645 61.8379 33.8148 174.6836 76 N 4.7097 9.0502 120.1333 53.7104 39.0126 178.2393 77 E 4.2509 6.7215 126.0020 57.2330 31.4768 176.2819 78 I 4.8839 8.2023 122.4805 59.7387 40.5269 174.1520 79 E 4.6036 9.1648 129.0770 54.2862 31.8488 174.5897 80 V 4.7740 8.3938 126.4483 61.3235 33.9100 174.1138 81 N 4.8146 9.0212 126.6592 51.6886 40.3686 174.1350 82 V 4.1581 8.1840 124.3695 61.4369 32.9646 175.4244 83 V 4.2281 7.6137 119.3876 59.4257 35.2094 175.7899 84 W 5.1104 8.5532 118.4189 56.4624 30.3071 175.4277 85 N 5.2757 8.0326 115.7993 50.4302 41.4986 172.5960 86 P 4.5497 0.0000 0.0000 61.8530 32.1711 174.4810 87 P 4.7552 0.0000 0.0000 62.1600 31.9484 176.4896 88 W 4.4997 8.8815 131.8678 57.6480 31.4517 175.0356 89 S 4.0499 7.1465 117.0982 55.9217 65.5607 174.9034 90 K 3.4121 7.6360 119.1414 58.9535 32.3753 178.0581 91 E 4.0093 7.1855 117.4984 58.4620 29.5558 178.0280 92 R 4.0773 7.1719 119.8400 54.6049 28.5493 175.4236 *94 S 4.2624 7.6903 116.6596 57.4777 64.6017 175.6605 95 R 3.9212 8.4774 115.9807 57.8195 30.0186 177.3794 *97 A 4.3063 8.0938 120.4186 51.9880 20.6092 179.9131 98 K 4.0329 8.2825 115.3602 59.5516 31.2856 179.7234 99 I 3.6726 8.0596 120.0195 64.2379 37.0402 178.3241 100 A 3.9829 7.9117 120.9472 55.3659 18.2026 179.5593 101 L 4.3289 8.1945 115.8549 57.1478 41.7652 179.5343 102 G 3.7595 8.0279 105.0235 46.6846 0.0000 174.7835 103 I 4.4742 7.1197 120.6957 61.1277 39.3397 175.6427 104 R 4.2198 8.4094 120.5533 56.1597 29.4317 174.9916 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 -2 S 8.33 4.47 0.00 3.99 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 -1 N 8.54 4.23 0.00 2.86 3.10 0.00 0.00 6.69 6.65 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 0 A 7.93 4.05 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 0 S 8.00 4.20 0.00 3.67 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 3 Q 8.94 4.07 0.00 2.19 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.85 0.00 0.00 0.00 0.00 0.00 2.44 2.48 0.00 4 E 8.27 4.18 0.00 2.04 1.95 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 2.37 2.23 0.00 5 A 8.15 4.13 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 0.00 0.00 0.00 0.00 0.00 6 F 8.14 4.38 0.00 3.17 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 7 E 8.51 3.80 0.00 2.18 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 2.33 2.48 0.00 8 N 8.75 4.27 0.00 2.83 3.03 0.00 0.00 6.85 6.16 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 9 K 7.81 3.99 0.00 1.90 1.91 0.00 1.79 0.00 0.00 1.83 0.00 0.00 3.01 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.41 1.49 7.81 10 L 7.66 3.80 0.00 1.59 1.56 0.49 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 11 Y 8.20 4.11 0.00 3.11 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 12 A 8.20 4.07 1.44 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 0.00 0.00 13 N 8.15 4.36 0.00 2.87 2.83 0.00 0.00 6.98 6.54 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 14 L 7.58 4.09 0.00 1.55 1.51 0.79 0.59 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 15 E 7.79 3.95 0.00 2.02 1.97 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 2.27 2.34 0.00 16 A 7.64 4.41 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 17 V 7.56 4.04 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 0.97 0.00 0.00 0.86 0.00 0.00 18 I 8.04 4.44 1.84 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 1.26 0.98 0.88 0.00 0.00 19 D 8.73 4.55 0.00 2.57 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 20 P 0.00 4.24 0.00 2.19 2.06 0.00 3.60 0.00 0.00 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.07 0.00 21 E 8.27 4.26 0.00 2.06 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 2.32 2.25 0.00 22 L 7.25 4.48 0.00 1.71 1.67 0.82 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 23 G 8.51 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 0.00 0.00 0.00 24 V 7.29 4.46 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 1.16 0.00 0.00 0.99 0.00 0.00 25 D 8.37 4.97 0.00 3.07 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 26 I 8.34 3.69 1.74 0.00 0.00 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.54 0.80 0.00 0.00 27 V 7.57 3.37 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 0.90 0.00 0.00 0.45 0.00 0.00 28 N 8.76 4.51 0.00 2.77 2.91 0.00 0.00 7.19 7.87 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 29 L 7.84 4.40 0.00 1.84 1.73 0.72 1.12 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 30 G 7.94 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 31 L 7.91 4.02 0.00 1.64 1.66 0.65 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 32 V 7.69 4.05 2.20 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 0.92 0.00 0.00 0.80 0.00 0.00 33 Y 8.70 4.76 0.00 3.05 2.92 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 34 D 7.70 4.83 0.00 2.83 2.49 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.40 4.98 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 0.93 0.00 0.00 1.10 0.00 0.00 36 T 9.19 5.06 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 1.25 0.00 0.00 37 A 9.12 5.87 1.46 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 38 D 8.33 4.94 0.00 2.92 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 39 E 8.73 3.99 0.00 1.97 2.04 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 2.31 2.33 0.00 40 N 8.25 4.71 0.00 2.70 2.81 0.00 0.00 6.92 8.00 0.00 0.00 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 N 7.94 4.26 0.00 2.90 2.86 0.00 0.00 7.02 6.64 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 42 N 9.00 5.21 0.00 2.86 2.76 0.00 0.00 6.76 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 43 A 9.07 5.34 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 44 V 8.99 4.67 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 1.07 0.00 0.00 0.94 0.00 0.00 45 I 8.98 4.78 1.83 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 1.20 0.89 0.87 0.00 0.00 46 T 8.66 5.26 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 1.23 0.00 0.00 *48 T 8.52 4.03 3.61 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 0.97 0.00 0.00 *50 T 8.51 3.66 3.74 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 0.16 0.00 0.00 51 S 7.37 4.74 0.00 4.00 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 52 I 7.84 3.13 1.45 0.00 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.14 0.27 0.00 0.00 53 G 8.76 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 C 7.42 3.96 0.00 3.06 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 55 P 0.00 4.36 0.00 2.06 2.06 0.00 3.74 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.08 0.00 *57 A 8.30 4.39 1.44 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 0.00 0.00 58 G 8.06 3.61 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 0.00 0.00 0.00 59 Q 8.04 3.98 0.00 2.11 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.86 0.00 0.00 0.00 0.00 0.00 2.40 2.43 0.00 60 I 7.61 3.63 1.95 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 1.45 0.46 0.82 0.00 0.00 61 V 7.85 3.53 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 1.01 0.00 0.00 0.92 0.00 0.00 62 S 8.15 4.15 0.00 4.08 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 0.00 63 D 8.45 4.30 0.00 2.82 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 64 V 7.98 3.53 2.20 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 0.97 0.00 0.00 0.92 0.00 0.00 65 K 7.82 3.97 0.00 1.94 1.82 0.00 1.70 0.00 0.00 1.56 0.00 0.00 2.89 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.44 1.55 7.81 66 K 8.16 3.89 0.00 1.80 1.91 0.00 1.62 0.00 0.00 1.56 0.00 0.00 2.87 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.42 1.44 7.81 67 V 8.09 3.57 2.17 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 1.02 0.00 0.00 0.92 0.00 0.00 68 L 8.00 3.98 0.00 1.72 1.67 0.86 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 69 S 7.95 4.23 0.00 4.05 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 70 T 7.75 4.07 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 71 N 8.35 4.80 0.00 2.74 2.86 0.00 0.00 6.84 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 72 V 7.54 4.39 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 1.15 0.00 0.00 0.91 0.00 0.00 73 P 0.00 4.37 0.00 2.10 2.12 0.00 3.77 0.00 0.00 3.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.09 0.00 74 E 8.14 4.17 0.00 2.01 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 2.38 2.20 0.00 75 V 7.78 4.30 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 0.93 0.00 0.00 1.07 0.00 0.00 76 N 9.05 4.71 0.00 2.74 2.30 0.00 0.00 6.99 8.41 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 77 E 6.72 4.25 0.00 2.12 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 2.34 2.31 0.00 78 I 8.20 4.88 1.87 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 1.24 0.78 0.89 0.00 0.00 79 E 9.16 4.60 0.00 2.02 1.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.20 2.21 0.00 80 V 8.39 4.77 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 0.79 0.00 0.00 0.89 0.00 0.00 81 N 9.02 4.81 0.00 2.64 2.67 0.00 0.00 6.14 8.43 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 82 V 8.18 4.16 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 -0.01 0.00 0.00 0.76 0.00 0.00 83 V 7.61 4.23 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 0.86 0.00 0.00 0.88 0.00 0.00 84 W 8.55 5.11 0.00 3.34 3.21 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 85 N 8.03 5.28 0.00 2.76 2.76 0.00 0.00 7.04 8.02 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 86 P 0.00 4.55 0.00 2.18 2.03 0.00 3.70 0.00 0.00 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.75 0.00 87 P 0.00 4.76 0.00 2.18 2.18 0.00 3.75 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 2.10 2.18 0.00 88 W 8.88 4.50 0.00 3.32 3.26 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 89 S 7.15 4.05 0.00 3.69 3.70 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 90 K 7.64 3.41 0.00 1.84 1.86 0.00 1.57 0.00 0.00 1.70 0.00 0.00 2.75 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.25 1.34 7.81 91 E 7.19 4.01 0.00 1.87 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 2.22 2.34 0.00 92 R 7.17 4.08 0.00 1.77 1.99 0.00 3.23 0.00 0.00 3.49 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.35 0.00 *94 S 7.69 4.26 0.00 4.07 4.12 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 95 R 8.48 3.92 0.00 1.88 1.97 0.00 3.22 0.00 0.00 3.35 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.66 0.00 *97 A 8.09 4.31 1.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.28 4.03 0.00 1.96 1.88 0.00 1.68 0.00 0.00 1.65 0.00 0.00 2.97 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.47 1.62 7.81 99 I 8.06 3.67 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 1.46 0.98 0.92 0.00 0.00 100 A 7.91 3.98 1.37 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 0.00 0.00 101 L 8.19 4.33 0.00 1.71 1.79 1.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 102 G 8.03 3.76 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 0.00 0.00 0.00 103 I 7.12 4.47 1.88 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 1.58 0.73 0.92 0.00 0.00 104 R 8.41 4.22 0.00 1.83 1.84 0.00 3.10 0.00 0.00 3.27 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.73 0.00 * Residues marked with a * may have inaccurate shift predictions.