NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 A 4.3293 8.2649 123.5830 50.9151 19.9534 176.4702 2 P 4.6612 0.0000 0.0000 62.1902 31.7057 175.2281 3 Q 4.5153 9.0284 119.5604 56.4050 31.0488 175.8603 4 T 4.7156 7.2981 107.6600 58.9907 73.3296 174.2411 5 I 3.6854 8.2661 120.6300 64.3323 37.9883 178.1698 6 T 3.8308 7.7653 116.4210 66.4380 68.1701 176.0874 7 E 3.9068 8.1468 121.2535 59.1217 29.6802 178.5734 8 L 4.0116 7.9810 120.3040 58.4708 42.2029 178.0724 9 C 4.2870 8.7202 118.9921 59.6373 43.2782 175.4248 10 S 4.0695 7.8703 114.2478 60.4634 62.6727 175.3205 11 E 4.1171 7.9764 120.8725 56.4290 29.7982 175.6989 12 Y 4.7210 7.1357 116.4155 55.8869 40.7594 175.8709 13 R 4.2820 8.6093 121.6897 56.9393 31.3615 175.6814 14 N 4.3461 8.8723 114.8728 55.0863 36.1378 173.7909 15 T 5.8305 8.1160 105.2978 59.2602 72.3248 172.8707 16 Q 4.6155 8.1759 118.5001 54.9523 32.3685 173.2220 17 I 4.4713 8.1630 121.3208 61.1639 38.3595 174.7884 18 Y 4.4832 8.9698 125.1695 56.5757 40.1301 174.9441 19 T 4.4438 8.5176 121.5137 63.2187 68.8264 174.5242 20 I 3.6782 8.8017 128.4433 62.6901 37.6613 177.0972 21 N 4.0720 7.7689 117.0106 53.5169 37.2583 171.9981 22 D 4.5322 7.6629 115.3907 53.2546 45.1573 174.5219 23 K 4.9227 8.3718 121.4592 55.5381 33.5861 176.7106 24 I 3.6277 8.1855 120.9780 61.3111 37.7690 176.1444 25 L 4.4409 8.5273 128.4063 57.6211 42.5845 177.0588 26 S 4.6748 7.6632 110.4068 56.6535 66.8406 172.1283 27 Y 4.8887 7.9464 122.1835 56.0582 41.0500 174.6489 28 T 4.4372 8.1347 122.4885 61.5308 72.4061 172.5314 29 E 4.7873 8.4634 125.7521 54.3311 32.9083 174.2795 30 S 4.7751 9.0898 121.5555 56.4074 65.4566 173.8995 31 M 4.3986 8.5412 122.1899 54.7335 31.6526 175.6372 32 A 4.1040 7.8131 123.2667 51.9608 19.0814 178.1553 33 G 3.9954 8.4265 111.4798 46.7904 0.0000 174.1084 34 K 4.0511 8.7011 120.5071 56.7299 30.6383 176.3643 35 R 4.6496 7.8776 117.6872 55.7854 31.1326 176.7599 36 E 4.9753 8.3586 118.9636 55.5700 29.4467 176.2726 37 M 4.7726 7.9900 121.0350 54.1707 35.3704 173.4352 38 V 4.6991 8.1420 117.2356 61.0586 35.2112 174.0916 39 I 5.0840 8.5634 127.6664 59.3840 40.4814 174.5240 40 I 5.0138 8.8648 120.2360 59.2446 40.9014 174.4473 41 T 5.1013 8.2663 112.6444 60.0903 72.6112 172.4095 42 F 5.2710 8.7215 119.6997 55.3896 42.8444 176.7538 43 K 4.0588 9.1321 119.7902 59.2019 32.0171 178.8283 44 S 4.1986 8.1475 112.4524 59.7525 62.9882 175.1557 45 G 3.9952 8.3456 109.8514 44.8771 0.0000 173.4913 46 E 4.1647 8.1747 119.9216 56.3201 30.8922 175.9453 47 T 5.0299 7.6399 118.3917 61.8601 72.0258 173.2835 48 F 5.2675 9.2868 123.4544 55.8237 43.4825 173.5750 49 Q 5.1593 9.2569 118.5796 54.5089 32.6324 174.2442 50 V 4.6124 8.3733 120.5135 61.3508 32.9013 175.3657 51 E 4.6519 8.8430 127.3223 55.4982 30.3811 177.0223 52 V 3.9251 8.2426 121.9467 61.9825 32.0045 174.2517 53 P 4.3134 0.0000 0.0000 63.2093 32.0073 175.5816 54 G 4.3282 8.3543 108.2939 45.8794 0.0000 173.9663 55 S 4.2650 8.5763 113.3322 60.2459 63.1850 175.1189 56 Q 4.0558 7.8766 118.6365 57.4555 29.0061 174.9571 57 H 5.1393 7.7860 116.7151 54.2658 30.6416 174.6230 58 I 4.3848 8.5365 116.6969 59.4557 39.6121 176.4497 59 D 4.4216 8.7041 121.1535 57.7276 40.7369 179.2511 60 S 4.2892 8.0638 113.5229 60.7901 63.0598 175.6923 61 Q 4.1060 8.1515 121.2303 57.4119 28.2319 178.1113 62 K 3.9545 7.9781 120.5315 59.4399 32.1032 179.3733 63 K 4.0289 8.0312 118.0562 59.2422 31.9867 179.1842 64 A 4.0574 7.4587 119.0847 54.9532 18.2804 179.7455 65 I 3.6732 8.0662 118.8365 64.6157 37.1687 178.5015 66 E 3.9889 7.9361 119.0209 59.2012 29.2534 179.3007 67 R 3.8840 8.1445 118.8332 59.6761 30.1111 178.1605 68 M 4.0511 8.2256 117.9996 58.7119 32.2151 178.3087 69 K 4.0405 8.0781 118.4848 59.4891 32.2347 178.9366 70 D 4.3860 8.2498 119.1367 57.8021 40.7016 179.0772 71 T 3.8767 8.3568 116.4085 66.7161 68.4322 176.7243 72 L 4.0623 8.2391 121.0376 57.6275 41.5799 179.4953 73 R 3.2795 8.0136 118.6499 59.4949 30.0596 178.5578 74 I 3.6924 7.7056 118.1464 64.0468 37.9035 177.9416 75 T 3.8583 8.2458 117.3063 66.5705 68.3264 175.8318 76 Y 3.9829 8.1571 121.4096 60.8756 38.6708 178.2554 77 L 3.7963 7.8847 118.6178 57.2416 41.7583 178.6269 78 T 4.2285 7.5761 106.9701 60.5531 69.2778 174.3200 79 E 3.6969 7.6117 119.5872 57.7884 27.7522 174.5982 80 T 4.1712 7.6495 115.2509 63.1488 68.6239 174.3542 81 K 4.3827 8.6704 127.8049 56.4899 33.7660 175.4591 82 I 4.0219 8.7115 128.8682 60.9514 38.3416 175.0597 83 D 4.6042 9.4765 128.1207 54.9291 41.1255 175.7075 84 K 5.1747 8.5474 115.4143 54.4562 37.1473 174.6528 85 L 4.9741 8.5496 121.0007 53.1041 45.4296 174.8263 86 C 5.0184 8.9165 123.9728 55.3345 44.7747 172.7989 87 V 4.9403 8.5735 119.0777 59.1740 36.0019 174.7706 88 W 5.1276 9.5162 123.9275 56.3132 30.1196 176.5018 89 N 4.9114 9.1494 121.8212 52.3497 37.6727 174.9986 90 N 5.0104 8.2114 115.3182 52.7172 37.6096 174.5013 91 K 4.6891 7.8374 116.5585 55.5774 36.1413 175.3764 92 T 4.7205 8.2749 117.7431 60.9241 70.6702 172.4559 93 P 4.5739 0.0000 0.0000 62.0755 32.6751 175.8245 94 N 4.9037 8.6312 116.9804 53.3365 39.9845 173.8654 95 S 5.3434 8.8730 116.7165 56.7108 64.8523 173.0970 96 I 4.1394 8.8705 128.7958 61.4713 36.8239 175.4850 97 A 4.1900 8.6141 129.2143 53.2951 20.1788 176.6705 98 A 4.5584 7.2059 114.1870 51.0167 22.8113 175.1887 99 I 5.0901 8.1299 118.5986 59.2721 41.5896 174.5326 100 S 4.8713 9.0535 121.7214 56.8713 66.4738 172.6728 101 M 5.2039 8.4058 120.1106 53.8202 35.6383 174.6561 102 K 4.3454 8.2247 124.4717 56.1142 36.0345 175.8675 *103 N 4.5503 8.7328 122.9345 52.6230 38.2783 172.2038 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 1.28 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 2 P 0.00 4.66 0.00 2.15 2.07 0.00 3.72 0.00 0.00 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.29 0.00 3 Q 9.03 4.52 0.00 1.98 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.69 0.00 0.00 0.00 0.00 0.00 2.30 2.26 0.00 4 T 7.30 4.72 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 1.20 0.00 0.00 5 I 8.27 3.69 1.84 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 1.57 1.01 0.87 0.00 0.00 6 T 7.77 3.83 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 8.15 3.91 0.00 2.04 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 2.31 2.31 0.00 8 L 7.98 4.01 0.00 1.90 1.83 0.94 0.64 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 9 C 8.72 4.29 0.00 3.10 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 10 S 7.87 4.07 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 11 E 7.98 4.12 0.00 1.70 1.71 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 2.27 2.62 0.00 12 Y 7.14 4.72 0.00 2.95 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 13 R 8.61 4.28 0.00 1.93 1.94 0.00 3.40 0.00 0.00 3.29 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.71 0.00 14 N 8.87 4.35 0.00 3.16 3.20 0.00 0.00 6.44 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 8.12 5.83 4.09 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 0.00 0.00 0.80 0.00 0.00 16 Q 8.18 4.62 0.00 1.98 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 7.11 0.00 0.00 0.00 0.00 0.00 2.41 2.11 0.00 17 I 8.16 4.47 1.79 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.77 0.85 0.00 0.00 18 Y 8.97 4.48 0.00 2.80 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 19 T 8.52 4.44 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 1.18 0.00 0.00 20 I 8.80 3.68 1.82 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 0.31 0.04 0.00 0.00 21 N 7.77 4.07 0.00 2.72 2.77 0.00 0.00 6.72 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 7.66 4.53 0.00 2.91 2.48 0.00 0.00 0.00 0.00 0.00 0.00 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 8.37 4.92 0.00 1.95 1.84 0.00 1.21 0.00 0.00 2.36 0.00 0.00 2.82 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.46 1.49 7.81 24 I 8.19 3.63 2.10 0.00 0.00 1.00 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 0.71 0.92 0.00 0.00 25 L 8.53 4.44 0.00 1.69 1.73 0.97 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 26 S 7.66 4.67 0.00 3.78 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 7.95 4.89 0.00 2.33 1.80 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 28 T 8.13 4.44 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 1.07 0.00 0.00 29 E 8.46 4.79 0.00 1.58 1.71 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 2.16 2.26 0.00 30 S 9.09 4.78 0.00 3.83 3.66 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 0.00 0.00 0.00 0.00 31 M 8.54 4.40 0.00 2.13 2.10 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 2.46 2.49 0.00 32 A 7.81 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 8.43 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 0.00 0.00 0.00 34 K 8.70 4.05 0.00 2.02 1.99 0.00 1.66 0.00 0.00 1.69 0.00 0.00 2.96 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.34 1.53 7.81 35 R 7.88 4.65 0.00 1.71 1.83 0.00 3.30 0.00 0.00 3.21 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.69 0.00 36 E 8.36 4.98 0.00 1.96 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.39 2.30 0.00 37 M 7.99 4.77 0.00 2.02 2.27 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 2.49 2.69 0.00 38 V 8.14 4.70 2.06 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 0.86 0.00 0.00 0.87 0.00 0.00 39 I 8.56 5.08 1.73 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 1.22 0.47 0.86 0.00 0.00 40 I 8.86 5.01 1.67 0.00 0.00 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 1.41 0.94 0.00 0.00 41 T 8.27 5.10 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 1.11 0.00 0.00 42 F 8.72 5.27 0.00 3.05 2.99 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 43 K 9.13 4.06 0.00 1.83 1.94 0.00 1.80 0.00 0.00 1.82 0.00 0.00 3.00 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.52 1.66 7.81 44 S 8.15 4.20 0.00 4.04 4.06 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 45 G 8.35 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 0.00 0.00 0.00 46 E 8.17 4.16 0.00 2.12 1.51 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 2.26 2.32 0.00 47 T 7.64 5.03 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 1.13 0.00 0.00 48 F 9.29 5.27 0.00 2.94 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 49 Q 9.26 5.16 0.00 2.09 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.80 0.00 0.00 0.00 0.00 0.00 2.57 2.34 0.00 50 V 8.37 4.61 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 0.98 0.00 0.00 0.99 0.00 0.00 51 E 8.84 4.65 0.00 1.95 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.44 2.21 0.00 52 V 8.24 3.93 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 0.97 0.00 0.00 1.06 0.00 0.00 53 P 0.00 4.31 0.00 2.07 1.95 0.00 3.76 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.05 0.00 54 G 8.35 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 0.00 0.00 0.00 0.00 55 S 8.58 4.26 0.00 3.96 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 56 Q 7.88 4.06 0.00 1.97 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.89 6.92 0.00 0.00 0.00 0.00 0.00 1.81 1.90 0.00 57 H 7.79 5.14 0.00 3.28 3.23 0.00 5.84 0.00 0.00 0.00 0.00 6.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 I 8.54 4.38 1.90 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 1.55 0.90 0.93 0.00 0.00 59 D 8.70 4.42 0.00 2.72 2.78 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 0.00 0.00 0.00 60 S 8.06 4.29 0.00 4.08 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 61 Q 8.15 4.11 0.00 2.36 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.85 0.00 0.00 0.00 0.00 0.00 2.45 2.46 0.00 62 K 7.98 3.95 0.00 1.78 1.85 0.00 1.67 0.00 0.00 1.63 0.00 0.00 2.94 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.60 1.63 7.81 63 K 8.03 4.03 0.00 1.81 1.86 0.00 1.67 0.00 0.00 1.83 0.00 0.00 2.95 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.53 1.51 7.81 64 A 7.46 4.06 1.41 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 0.00 0.00 65 I 8.07 3.67 1.98 0.00 0.00 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.88 0.88 0.00 0.00 66 E 7.94 3.99 0.00 2.12 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 2.52 2.46 0.00 67 R 8.14 3.88 0.00 1.89 2.10 0.00 3.11 0.00 0.00 3.10 7.55 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 8.23 4.05 0.00 2.32 2.08 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.64 2.67 0.00 69 K 8.08 4.04 0.00 2.04 1.91 0.00 1.75 0.00 0.00 1.66 0.00 0.00 3.14 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.50 1.62 7.81 70 D 8.25 4.39 0.00 2.94 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 71 T 8.36 3.88 4.45 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 1.23 0.00 0.00 72 L 8.24 4.06 0.00 1.85 1.90 1.00 0.99 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 8.01 3.28 0.00 1.77 2.01 0.00 3.02 0.00 0.00 3.07 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.13 0.00 74 I 7.71 3.69 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 1.00 0.00 0.00 75 T 8.25 3.86 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 1.28 0.00 0.00 76 Y 8.16 3.98 0.00 3.07 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 77 L 7.88 3.80 0.00 1.59 1.65 0.86 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 78 T 7.58 4.23 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 1.23 0.00 0.00 79 E 7.61 3.70 0.00 2.09 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 2.07 2.07 0.00 80 T 7.65 4.17 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 8.67 4.38 0.00 1.86 1.69 0.00 1.82 0.00 0.00 2.03 0.00 0.00 2.82 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.51 1.45 7.81 82 I 8.71 4.02 2.03 0.00 0.00 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 1.19 0.64 0.93 0.00 0.00 83 D 9.48 4.60 0.00 2.65 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 8.55 5.17 0.00 1.68 1.58 0.00 1.62 0.00 0.00 1.61 0.00 0.00 2.77 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.29 1.33 7.81 85 L 8.55 4.97 0.00 1.19 1.17 0.17 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.00 0.00 0.00 0.00 0.00 0.00 86 C 8.92 5.02 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 87 V 8.57 4.94 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 0.52 0.00 0.00 1.31 0.00 0.00 88 W 9.52 5.13 0.00 3.35 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 89 N 9.15 4.91 0.00 2.84 3.07 0.00 0.00 6.93 7.32 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 90 N 8.21 5.01 0.00 2.87 2.99 0.00 0.00 5.92 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 4.69 0.00 1.84 1.71 0.00 1.68 0.00 0.00 1.80 0.00 0.00 2.83 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.43 1.36 7.81 92 T 8.27 4.72 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 93 P 0.00 4.57 0.00 2.09 1.96 0.00 3.77 0.00 0.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 1.94 0.00 94 N 8.63 4.90 0.00 2.94 3.12 0.00 0.00 7.11 7.57 0.00 0.00 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 8.87 5.34 0.00 4.06 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 96 I 8.87 4.14 1.93 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 0.82 0.87 0.00 0.00 97 A 8.61 4.19 -0.27 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 98 A 7.21 4.56 1.08 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 0.00 0.00 99 I 8.13 5.09 1.85 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 1.40 0.97 0.90 0.00 0.00 100 S 9.05 4.87 0.00 3.85 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 M 8.41 5.20 0.00 1.93 1.95 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 2.50 2.58 0.00 102 K 8.22 4.35 0.00 1.85 1.62 0.00 1.82 0.00 0.00 1.73 0.00 0.00 2.76 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.35 1.37 7.81 *103 N 8.73 4.55 0.00 2.53 2.62 0.00 0.00 6.63 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.