NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 A 4.3267 8.2649 123.5830 50.8974 19.9749 176.2365 2 P 4.6373 0.0000 0.0000 62.3517 31.5978 175.2618 3 Q 4.5656 9.2215 119.3182 55.7571 30.6355 175.6003 4 S 4.5727 7.3312 112.4722 56.2807 66.7907 175.1055 5 I 3.6646 8.1821 121.5340 64.3681 37.7630 178.0403 6 T 3.8526 7.7436 116.4061 66.4028 68.1323 176.2741 7 E 3.9277 7.8291 120.1956 59.0669 29.7979 178.5928 8 L 4.0178 8.0528 120.4184 58.4361 42.3334 178.4757 9 C 4.1595 8.3722 119.0953 62.4742 31.2319 175.6019 10 S 4.2756 7.8355 114.2782 60.8875 62.6656 175.6673 11 E 4.0343 7.9806 120.4168 56.9808 29.5495 176.0255 12 Y 4.8344 7.1903 116.2858 56.0511 41.0095 174.9718 13 H 4.7652 8.8434 117.7388 55.8633 30.1855 174.2961 14 N 4.4461 8.8988 115.8252 55.0639 35.9435 173.7250 15 T 5.3244 7.9652 105.8824 60.1079 72.0374 172.9002 16 Q 4.5878 8.9216 119.9042 54.8438 32.6926 173.4129 17 I 4.5220 8.1350 121.2008 60.8515 38.4538 174.7113 18 Y 4.4954 8.9141 125.0062 56.5995 40.3281 174.9223 19 T 4.4348 8.5151 120.7399 63.2257 68.9692 174.2390 20 I 3.7538 8.8211 128.3067 62.4241 37.8603 177.7023 21 N 4.1345 7.8653 117.1352 53.7301 37.3645 172.4992 22 D 4.5998 7.7165 113.4788 53.0090 44.9147 174.2743 23 K 4.9393 8.3034 121.3212 55.2539 33.7715 176.6832 24 I 3.5351 8.1764 121.1355 61.2761 37.7512 176.1312 25 L 4.4053 8.6192 128.9083 57.6769 42.6608 177.1224 26 S 4.6462 7.7542 111.9006 56.5584 66.7824 171.7973 27 Y 4.8883 7.8479 122.5301 56.0517 40.8323 174.6506 28 T 4.4445 8.4977 122.8846 61.5187 72.2340 172.5820 29 E 4.7595 8.4075 125.4792 54.3351 32.7613 174.3428 30 S 4.7861 9.0756 121.1356 56.3827 65.7289 173.8731 31 M 4.6213 8.5233 121.7566 54.7381 31.6500 175.5429 32 A 4.1026 7.9789 123.5799 51.8199 19.0923 178.1241 33 G 3.8499 8.5372 110.9336 47.1825 0.0000 174.2579 34 K 4.0646 8.5454 121.8839 56.8351 31.2111 176.2716 35 R 4.6576 7.8907 117.7437 55.6594 30.6670 177.1397 36 E 4.6410 8.2736 118.7767 55.4465 29.2432 176.5478 37 M 4.8834 8.0959 120.3924 53.9791 35.2144 173.6755 38 V 4.6410 8.2661 118.8937 61.1670 35.1261 174.3241 39 I 5.0813 8.7712 126.8541 59.4612 40.5386 174.6216 40 I 4.9034 9.0140 120.4142 59.5484 40.9072 174.6161 41 T 5.0814 8.0661 117.8978 62.1352 73.1645 173.0096 42 F 5.3700 8.8590 121.9318 55.3836 43.0345 176.4337 43 K 4.1089 9.0960 119.5510 59.0503 32.8677 178.3623 44 S 4.1178 8.2617 114.1896 60.2230 62.6174 175.2869 45 G 3.9785 8.3087 107.3934 44.5934 0.0000 173.2981 46 A 4.0727 8.1537 122.5267 51.7718 19.7924 176.9240 47 T 4.9412 7.6535 116.9257 61.7345 72.0667 173.4840 48 F 5.3482 9.2828 123.8196 55.8219 43.5220 173.7609 49 Q 5.1133 8.9217 119.0464 54.6062 32.0647 174.2941 50 V 4.5698 8.2847 120.7881 61.5734 32.9724 174.9648 51 E 4.9937 8.6693 125.7633 53.9609 31.7397 176.0471 52 V 3.9527 8.1467 120.7811 61.9131 32.0839 174.1385 53 P 4.3671 0.0000 0.0000 63.0797 32.0641 176.2049 54 G 3.9152 7.8974 109.9784 45.1556 0.0000 173.0774 55 S 4.1354 8.4695 115.9796 58.3398 61.7578 173.4145 *60 S 4.5274 8.4034 122.1289 58.5836 64.8121 176.4836 61 Q 3.9104 7.8941 119.0745 57.9831 28.3060 178.4949 62 K 3.9815 7.9570 119.7015 59.4843 32.1501 179.3045 63 K 4.0353 8.0659 117.9858 59.2013 31.8869 179.2121 64 A 4.0030 7.5693 121.0274 54.9771 18.3158 179.5587 65 I 3.6734 8.0380 118.6247 64.7356 37.2301 178.3249 66 E 3.9925 7.9321 119.1049 59.5792 29.2493 179.5392 67 R 3.8978 8.2823 118.7937 59.5484 30.0637 178.1648 68 M 4.0478 8.4276 118.4025 58.6713 32.2291 178.4022 69 K 4.0920 8.2297 118.6078 59.4151 32.1961 179.0099 70 D 4.3754 8.3039 119.2246 57.8008 40.7681 179.0796 71 T 3.8737 8.2685 116.4031 66.6988 68.4036 176.7866 72 L 4.0635 8.3610 121.3042 57.6398 41.6324 179.6064 73 R 3.1738 8.0328 118.6555 59.3952 30.1014 178.5714 74 I 3.7173 7.6916 118.2623 64.0259 37.9117 178.0589 75 T 3.8673 8.1052 117.0614 66.5869 68.3286 175.8409 76 Y 4.0577 8.2818 121.7777 60.9271 38.6089 178.3791 77 L 3.8194 7.7880 118.5520 57.4316 41.8094 178.6424 78 T 4.1820 7.7639 106.7836 60.7534 69.3001 174.2024 79 E 3.7035 7.7864 119.7595 57.6883 28.2046 174.9766 80 T 4.0934 7.7198 114.5828 63.1948 69.9110 174.4509 81 K 4.2602 8.6231 127.8083 56.4203 32.9209 176.3142 82 I 3.8160 8.9354 129.9817 61.5344 38.1005 175.7605 83 D 4.5663 9.5079 127.1898 55.5410 41.4571 175.6057 84 K 5.1264 8.4463 116.0984 54.5238 37.1989 174.6488 85 L 5.0172 8.6427 121.7395 53.0773 45.3180 174.9653 86 C 4.9068 8.8471 123.6010 57.9487 33.2476 172.9046 87 V 4.6926 8.4823 118.6842 59.2067 36.3295 174.5936 88 W 5.0276 9.1738 124.0626 56.1373 30.1626 176.5181 89 N 5.1070 9.2861 121.8908 52.6213 37.5066 174.9493 90 N 4.8224 8.4069 115.0177 53.0095 37.9206 174.5699 91 K 4.7660 7.8379 117.1195 55.0647 35.7189 175.3674 92 T 4.6039 8.1826 116.9631 60.8259 71.2910 172.4765 93 P 4.5398 0.0000 0.0000 62.3441 32.6121 175.7061 94 N 4.8110 8.7864 117.3273 54.1719 39.8187 173.9896 95 S 5.2264 8.8763 117.5374 57.1818 64.3771 173.1274 96 I 4.0991 8.6619 128.3842 61.4711 36.8858 175.4691 97 A 4.2598 8.6380 128.5257 53.0538 20.6064 176.6254 98 A 4.5679 7.1684 114.1908 50.9081 22.7827 175.2184 99 I 5.0690 8.1359 118.7701 59.2703 41.6193 174.5905 100 S 4.8435 8.9780 121.1841 56.9497 66.6129 172.6591 101 M 5.1289 8.5840 120.0771 53.6359 35.6276 174.3163 102 E 4.6512 8.8386 122.2753 54.1342 32.8542 175.4279 103 K 4.1579 8.5707 124.7312 56.5449 32.4576 175.5382 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 A 8.26 4.33 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 2 P 0.00 4.64 0.00 2.15 2.09 0.00 3.71 0.00 0.00 2.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.40 0.00 3 Q 9.22 4.57 0.00 1.97 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.63 0.00 0.00 0.00 0.00 0.00 2.29 2.25 0.00 4 S 7.33 4.57 0.00 3.99 3.91 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 0.00 0.00 0.00 5 I 8.18 3.66 1.83 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 1.56 1.49 0.87 0.00 0.00 6 T 7.74 3.85 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 1.19 0.00 0.00 7 E 7.83 3.93 0.00 2.07 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 2.30 2.31 0.00 8 L 8.05 4.02 0.00 1.88 1.82 0.95 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 9 C 8.37 4.16 0.00 3.13 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 10 S 7.84 4.28 0.00 4.10 4.15 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 11 E 7.98 4.03 0.00 1.75 1.64 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 2.26 2.52 0.00 12 Y 7.19 4.83 0.00 3.09 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 13 H 8.84 4.77 0.00 3.32 3.37 0.00 5.88 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 N 8.90 4.45 0.00 3.11 3.09 0.00 0.00 6.47 7.05 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 15 T 7.97 5.32 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 1.05 0.00 0.00 16 Q 8.92 4.59 0.00 1.95 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.95 0.00 0.00 0.00 0.00 0.00 2.27 1.94 0.00 17 I 8.14 4.52 1.78 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 1.27 0.78 0.85 0.00 0.00 18 Y 8.91 4.50 0.00 2.91 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 19 T 8.52 4.43 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 1.19 0.00 0.00 20 I 8.82 3.75 1.81 0.00 0.00 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.91 0.36 0.07 0.00 0.00 21 N 7.87 4.13 0.00 2.77 2.82 0.00 0.00 6.70 8.47 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 22 D 7.72 4.60 0.00 2.93 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 23 K 8.30 4.94 0.00 1.94 1.95 0.00 1.19 0.00 0.00 2.35 0.00 0.00 2.80 0.00 0.00 2.77 0.00 0.00 0.00 0.00 1.44 1.48 7.81 24 I 8.18 3.54 2.09 0.00 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.70 0.84 0.00 0.00 25 L 8.62 4.41 0.00 1.65 1.72 0.97 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 26 S 7.75 4.65 0.00 3.76 3.83 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 27 Y 7.85 4.89 0.00 2.35 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 0.00 0.00 0.00 28 T 8.50 4.44 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 1.06 0.00 0.00 29 E 8.41 4.76 0.00 1.53 1.68 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 2.16 2.26 0.00 30 S 9.08 4.79 0.00 3.82 3.65 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 0.00 0.00 0.00 0.00 31 M 8.52 4.62 0.00 2.13 2.09 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.45 2.49 0.00 32 A 7.98 4.10 1.27 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 0.00 0.00 0.00 0.00 0.00 33 G 8.54 3.85 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 0.00 0.00 0.00 34 K 8.55 4.06 0.00 1.84 1.99 0.00 1.64 0.00 0.00 1.69 0.00 0.00 2.98 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.34 1.39 7.81 35 R 7.89 4.66 0.00 1.70 1.83 0.00 3.30 0.00 0.00 3.20 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.68 0.00 36 E 8.27 4.64 0.00 1.96 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 2.39 2.20 0.00 37 M 8.10 4.88 0.00 2.02 2.19 0.00 0.00 0.00 0.00 0.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.70 0.00 38 V 8.27 4.64 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 0.84 0.00 0.00 0.88 0.00 0.00 39 I 8.77 5.08 1.72 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 1.23 0.42 0.87 0.00 0.00 40 I 9.01 4.90 1.69 0.00 0.00 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 1.39 0.95 0.00 0.00 41 T 8.07 5.08 4.11 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 0.00 0.00 1.15 0.00 0.00 42 F 8.86 5.37 0.00 2.97 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 43 K 9.10 4.11 0.00 1.91 2.01 0.00 1.64 0.00 0.00 1.81 0.00 0.00 2.96 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.67 1.49 7.81 44 S 8.26 4.12 0.00 4.03 4.11 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 0.00 0.00 0.00 45 G 8.31 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 0.00 0.00 0.00 46 A 8.15 4.07 0.98 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 0.00 0.00 47 T 7.65 4.94 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 1.16 0.00 0.00 48 F 9.28 5.35 0.00 2.95 2.91 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 0.00 0.00 0.00 49 Q 8.92 5.11 0.00 2.20 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.80 0.00 0.00 0.00 0.00 0.00 2.42 2.35 0.00 50 V 8.28 4.57 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 1.01 0.00 0.00 0.98 0.00 0.00 51 E 8.67 4.99 0.00 2.00 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 2.30 2.14 0.00 52 V 8.15 3.95 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 0.92 0.00 0.00 1.07 0.00 0.00 53 P 0.00 4.37 0.00 2.07 1.97 0.00 3.76 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.09 0.00 54 G 7.90 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 55 S 8.47 4.14 0.00 3.97 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 *60 S 8.40 4.53 0.00 4.08 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 61 Q 7.89 3.91 0.00 2.14 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.47 6.95 0.00 0.00 0.00 0.00 0.00 2.51 2.50 0.00 62 K 7.96 3.98 0.00 1.80 1.86 0.00 1.67 0.00 0.00 1.82 0.00 0.00 2.92 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.53 1.53 7.81 63 K 8.07 4.04 0.00 1.81 1.87 0.00 1.68 0.00 0.00 1.83 0.00 0.00 2.96 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.54 1.52 7.81 64 A 7.57 4.00 1.43 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 0.00 0.00 65 I 8.04 3.67 2.04 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 1.56 1.01 0.94 0.00 0.00 66 E 7.93 3.99 0.00 2.13 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 2.56 2.49 0.00 67 R 8.28 3.90 0.00 1.88 2.08 0.00 3.11 0.00 0.00 3.10 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.65 0.00 68 M 8.43 4.05 0.00 2.30 2.07 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 2.63 2.66 0.00 69 K 8.23 4.09 0.00 2.05 1.93 0.00 1.75 0.00 0.00 1.66 0.00 0.00 3.12 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.51 1.70 7.81 70 D 8.30 4.38 0.00 2.93 2.73 0.00 0.00 0.00 0.00 0.00 0.00 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 8.27 3.87 4.41 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 1.23 0.00 0.00 72 L 8.36 4.06 0.00 1.83 1.89 1.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 73 R 8.03 3.17 0.00 1.63 1.97 0.00 3.00 0.00 0.00 3.01 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.05 0.00 74 I 7.69 3.72 1.85 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 1.51 1.04 0.98 0.00 0.00 75 T 8.11 3.87 4.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 76 Y 8.28 4.06 0.00 3.02 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 77 L 7.79 3.82 0.00 1.61 1.65 0.87 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 78 T 7.76 4.18 4.20 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 0.00 0.00 0.00 1.19 0.00 0.00 79 E 7.79 3.70 0.00 2.03 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 2.06 2.03 0.00 80 T 7.72 4.09 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 1.22 0.00 0.00 81 K 8.62 4.26 0.00 1.78 1.75 0.00 1.78 0.00 0.00 1.71 0.00 0.00 2.87 0.00 0.00 3.26 0.00 0.00 0.00 0.00 1.43 1.49 7.81 82 I 8.94 3.82 2.06 0.00 0.00 1.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.94 0.96 0.00 0.00 83 D 9.51 4.57 0.00 2.74 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 84 K 8.45 5.13 0.00 1.61 1.61 0.00 1.62 0.00 0.00 1.61 0.00 0.00 2.78 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.30 1.35 7.81 85 L 8.64 5.02 0.00 1.22 1.13 0.36 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 0.00 0.00 0.00 0.00 0.00 0.00 86 C 8.85 4.91 0.00 2.78 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 87 V 8.48 4.69 2.28 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 0.33 0.00 0.00 1.33 0.00 0.00 88 W 9.17 5.03 0.00 3.40 3.24 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 89 N 9.29 5.11 0.00 2.79 3.10 0.00 0.00 7.00 8.73 0.00 0.00 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 N 8.41 4.82 0.00 2.90 3.04 0.00 0.00 5.95 7.13 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 91 K 7.84 4.77 0.00 1.82 1.76 0.00 1.72 0.00 0.00 1.70 0.00 0.00 3.53 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.32 1.43 7.81 92 T 8.18 4.60 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 1.20 0.00 0.00 93 P 0.00 4.54 0.00 2.14 1.99 0.00 3.78 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.97 0.00 94 N 8.79 4.81 0.00 3.10 3.17 0.00 0.00 6.38 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 95 S 8.88 5.23 0.00 4.12 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 96 I 8.66 4.10 1.88 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.90 0.76 0.82 0.00 0.00 97 A 8.64 4.26 -0.29 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 98 A 7.17 4.57 1.07 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 0.00 0.00 99 I 8.14 5.07 1.83 0.00 0.00 0.90 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 0.96 0.90 0.00 0.00 100 S 8.98 4.84 0.00 3.86 3.85 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 0.00 101 M 8.58 5.13 0.00 1.86 1.95 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.52 0.00 102 E 8.84 4.65 0.00 1.86 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 2.16 2.24 0.00 103 K 8.57 4.16 0.00 1.69 1.61 0.00 1.75 0.00 0.00 1.74 0.00 0.00 3.03 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.30 1.44 7.81 * Residues marked with a * may have inaccurate shift predictions.