NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 0 A 4.3480 8.1233 123.5807 51.7548 20.8511 178.4629 1 T 3.7891 7.9546 115.2467 66.7341 68.3743 175.1781 2 K 4.0659 8.7259 126.6522 60.0729 32.4303 180.9239 3 T 4.2988 7.5735 116.1576 66.3157 68.6186 176.7559 4 I 3.9318 7.7667 120.7530 63.7614 36.9786 177.4288 5 H 4.1555 8.1191 119.7603 59.3083 29.7418 176.6950 6 N 3.9913 8.9725 118.0723 55.0034 38.2878 177.1140 7 A 4.0108 7.9724 123.2752 55.2637 18.4639 179.7224 8 R 3.8462 7.9321 116.2477 59.5871 30.1699 178.5271 9 Y 4.1442 8.4665 116.5687 58.5611 38.2525 177.0183 10 Q 3.8291 9.1437 121.9564 60.1677 28.7993 177.0694 11 A 4.0346 8.2239 121.1783 54.1133 18.4571 178.6540 12 L 3.9005 8.1794 116.2646 57.8216 41.9434 179.9591 13 L 3.7948 7.3712 118.2573 58.0800 41.1773 179.0754 14 D 4.7521 8.0431 118.1160 57.7875 40.5016 179.0532 15 L 4.1634 7.8784 118.3504 57.0380 41.5158 179.4492 16 L 4.1631 7.6122 118.8747 57.4727 41.9895 178.5324 17 L 4.0219 9.2734 123.1594 58.8941 41.7577 179.1761 *18 E 4.2384 8.2057 116.3827 59.7146 29.6021 180.7186 19 A 4.3190 7.3138 117.5879 55.6028 18.8155 179.4703 20 R 3.9790 8.2734 117.3842 59.7226 30.1036 178.5483 21 S 4.1176 7.8394 111.0867 61.2768 62.1168 175.5585 22 A 4.2294 7.7576 121.7013 54.4069 18.7098 178.9177 23 A 3.8894 8.1256 118.5361 52.8258 18.2162 179.2026 24 G 3.8856 7.4302 104.7096 45.5222 0.0000 173.8956 25 I 4.3521 7.0593 111.9157 59.7557 39.3656 175.5710 26 T 4.4680 8.6095 112.6798 60.4979 71.2230 175.7597 27 Q 3.8877 8.5740 119.1535 59.1998 28.8470 178.2139 28 K 3.8379 8.1446 120.1291 59.7815 31.9579 178.2832 29 E 3.8969 7.9034 118.5350 59.2725 29.4566 178.8409 30 L 3.7839 7.7463 119.9726 58.1575 42.1135 178.5423 31 A 3.9755 8.3669 120.6658 55.4197 18.2908 179.4251 32 A 3.9253 7.8301 118.5556 55.5085 18.2425 180.0665 33 R 3.8500 7.9916 115.5256 59.1478 30.1564 178.7260 34 L 4.2338 7.8414 117.5453 54.6762 41.8372 177.8100 35 G 3.8886 7.8149 105.9037 45.9720 0.0000 173.3693 36 R 4.7072 8.0501 116.9770 53.0386 34.5438 176.5686 37 P 4.7367 0.0000 0.0000 62.8181 30.5438 178.7204 *38 Q 4.2373 8.7654 124.3959 56.9090 27.5491 174.9361 39 S 4.3958 7.3911 112.9153 61.7101 64.5744 178.7336 40 F 4.8439 7.5621 128.8405 56.8067 39.1918 177.3196 41 V 4.0353 8.8871 119.5231 63.4577 31.3342 177.0001 42 S 4.2454 8.5256 116.2369 62.8254 64.3982 176.8741 *43 K 4.1797 8.1328 118.9942 55.4963 30.5131 181.2190 44 T 4.2120 6.0780 113.1353 64.8472 67.7198 175.5959 45 E 4.1808 8.3851 119.4998 57.5421 29.4629 177.1789 46 N 4.4267 8.0339 115.8368 51.6680 38.7757 170.9666 47 A 3.5941 7.7320 132.1479 52.1248 18.1940 178.3223 *48 E 4.3520 9.4253 121.3145 54.7759 28.3809 171.6503 49 R 4.7261 7.9838 123.6548 53.6650 33.0892 174.8243 50 R 5.3532 8.1898 122.8285 53.2459 32.8320 174.8630 51 L 4.4383 8.6019 125.0179 54.2532 41.7069 177.2934 52 D 4.7481 9.2148 125.2837 52.5458 41.3987 177.6100 53 V 3.6843 8.2233 119.7422 65.0931 31.3127 178.1529 54 I 3.9155 7.7909 118.9168 64.0817 37.3351 177.6066 55 E 4.3072 8.9967 119.8417 59.4448 29.2286 179.8446 56 F 4.2755 8.4964 118.3982 59.2418 39.5900 176.3338 *58 D 4.5150 8.0452 118.2845 53.8982 42.7183 177.4509 59 F 3.8999 8.9583 119.8180 61.6168 39.5502 176.4768 60 C 4.1736 8.1466 116.3968 63.1742 27.7910 176.5800 61 R 4.0808 7.9397 119.0277 58.8999 29.5419 178.5466 62 G 3.7858 8.1279 102.8518 46.0401 0.0000 174.3594 63 I 4.4069 7.5935 120.9820 60.3804 39.3228 176.5318 64 G 3.9317 8.0782 106.4983 45.4783 0.0000 172.4490 65 T 4.4618 7.4090 112.8836 59.6589 69.2100 174.1687 66 D 4.5157 8.5145 127.5822 53.9037 42.2097 175.4107 67 P 4.3120 0.0000 0.0000 65.7770 31.6397 178.2509 68 Y 4.0494 8.9237 115.4316 60.3981 37.6676 178.0858 69 A 4.0611 8.2748 121.6999 55.0855 18.8525 179.2329 70 L 3.9517 8.1176 118.8995 58.1323 42.0296 179.2882 71 L 3.9324 8.3889 119.3110 57.9391 41.6621 179.4251 72 S 4.1267 7.9854 114.8686 61.5107 62.5414 176.6965 73 K 3.9028 8.1014 121.3550 59.6213 32.0403 178.3239 74 L 4.0700 7.6242 119.0409 58.0031 42.0642 178.1612 75 E 4.0920 8.2941 118.6230 58.0870 30.9614 178.0345 76 A 4.3221 7.6100 121.5666 52.0691 14.2356 177.3328 *78 T 4.1748 7.3828 115.3584 61.8630 70.7656 173.0990 79 P 4.4196 0.0000 0.0000 63.0080 31.2915 176.3948 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 0 A 8.12 4.35 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 1 T 7.95 3.79 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 2 K 8.73 4.07 0.00 1.76 1.77 0.00 1.79 0.00 0.00 1.82 0.00 0.00 2.88 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.44 1.09 7.81 3 T 7.57 4.30 4.40 0.00 0.00 0.00 0.00 0.00 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 4 I 7.77 3.93 1.88 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 1.41 0.86 0.91 0.00 0.00 5 H 8.12 4.16 0.00 3.17 3.48 0.00 5.59 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 6 N 8.97 3.99 0.00 2.96 2.85 0.00 0.00 7.03 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 7 A 7.97 4.01 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 8 R 7.93 3.85 0.00 2.01 1.94 0.00 3.10 0.00 0.00 3.16 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.74 0.00 9 Y 8.47 4.14 0.00 2.81 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 10 Q 9.14 3.83 0.00 2.21 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.47 0.00 0.00 0.00 0.00 0.00 2.36 2.42 0.00 11 A 8.22 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 12 L 8.18 3.90 0.00 1.63 1.65 0.68 0.05 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 13 L 7.37 3.79 0.00 1.61 1.55 0.84 0.78 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 14 D 8.04 4.75 0.00 2.81 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 15 L 7.88 4.16 0.00 1.86 1.74 0.97 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 16 L 7.61 4.16 0.00 1.78 1.70 0.72 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 17 L 9.27 4.02 0.00 1.85 1.67 0.98 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 *18 E 8.21 4.24 0.00 2.05 1.93 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 2.23 2.19 0.00 19 A 7.31 4.32 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 20 R 8.27 3.98 0.00 1.96 1.98 0.00 3.12 0.00 0.00 3.20 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.63 0.00 21 S 7.84 4.12 0.00 4.02 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 22 A 7.76 4.23 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 23 A 8.13 3.89 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.43 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 25 I 7.06 4.35 1.85 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.66 0.92 0.00 0.00 26 T 8.61 4.47 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 27 Q 8.57 3.89 0.00 2.13 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.70 6.86 0.00 0.00 0.00 0.00 0.00 2.48 2.43 0.00 28 K 8.14 3.84 0.00 1.82 1.83 0.00 1.72 0.00 0.00 1.82 0.00 0.00 2.93 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.51 1.56 7.81 29 E 7.90 3.90 0.00 2.13 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 2.31 2.30 0.00 30 L 7.75 3.78 0.00 1.79 1.75 0.65 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.00 0.00 0.00 0.00 0.00 0.00 31 A 8.37 3.98 1.55 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 0.00 0.00 32 A 7.83 3.93 1.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 7.99 3.85 0.00 1.86 1.95 0.00 3.11 0.00 0.00 3.20 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.77 0.00 34 L 7.84 4.23 0.00 1.67 1.57 0.76 0.70 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 35 G 7.81 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 36 R 8.05 4.71 0.00 1.48 1.52 0.00 2.51 0.00 0.00 2.25 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 1.45 0.00 37 P 0.00 4.74 0.00 2.11 1.84 0.00 3.66 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 2.06 2.09 0.00 *38 Q 8.77 4.24 0.00 2.07 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.04 7.12 0.00 0.00 0.00 0.00 0.00 2.28 1.92 0.00 39 S 7.39 4.40 0.00 4.02 3.90 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 0.00 0.00 0.00 40 F 7.56 4.84 0.00 3.02 2.46 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 41 V 8.89 4.04 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 1.03 0.00 0.00 1.06 0.00 0.00 42 S 8.53 4.25 0.00 4.03 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 *43 K 8.13 4.18 0.00 1.74 1.23 0.00 1.81 0.00 0.00 1.65 0.00 0.00 2.85 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.38 1.30 7.81 44 T 6.08 4.21 4.42 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 0.62 0.00 0.00 45 E 8.39 4.18 0.00 1.98 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 2.41 2.64 0.00 46 N 8.03 4.43 0.00 2.79 2.93 0.00 0.00 6.12 7.26 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 47 A 7.73 3.59 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 *48 E 9.43 4.35 0.00 1.93 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 0.00 2.24 2.11 0.00 49 R 7.98 4.73 0.00 1.65 1.65 0.00 3.07 0.00 0.00 2.89 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.59 0.00 50 R 8.19 5.35 0.00 1.77 1.78 0.00 2.84 0.00 0.00 3.75 7.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.58 0.00 51 L 8.60 4.44 0.00 1.65 1.70 0.58 1.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 52 D 9.21 4.75 0.00 3.00 2.88 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 0.00 0.00 0.00 53 V 8.22 3.68 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 0.85 0.00 0.00 0.98 0.00 0.00 54 I 7.79 3.92 2.06 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 1.68 0.85 0.95 0.00 0.00 55 E 9.00 4.31 0.00 2.33 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 2.48 2.72 0.00 56 F 8.50 4.28 0.00 3.04 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 *58 D 8.05 4.52 0.00 2.98 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 59 F 8.96 3.90 0.00 3.21 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 60 C 8.15 4.17 0.00 2.71 3.05 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 61 R 7.94 4.08 0.00 2.00 1.95 0.00 3.16 0.00 0.00 3.33 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.75 0.00 62 G 8.13 3.79 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 I 7.59 4.41 2.02 0.00 0.00 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.79 0.92 0.00 0.00 64 G 8.08 3.93 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 0.00 0.00 0.00 65 T 7.41 4.46 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 1.26 0.00 0.00 66 D 8.51 4.52 0.00 2.80 2.60 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.31 0.00 1.99 1.84 0.00 3.97 0.00 0.00 3.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.21 2.12 0.00 68 Y 8.92 4.05 0.00 3.09 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 69 A 8.27 4.06 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 70 L 8.12 3.95 0.00 1.95 1.97 0.99 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 71 L 8.39 3.93 0.00 1.79 1.66 0.82 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 72 S 7.99 4.13 0.00 4.14 3.96 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 73 K 8.10 3.90 0.00 1.84 2.05 0.00 1.82 0.00 0.00 1.64 0.00 0.00 3.00 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.46 1.46 7.81 74 L 7.62 4.07 0.00 1.66 1.87 0.87 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 75 E 8.29 4.09 0.00 2.08 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 2.31 2.30 0.00 76 A 7.61 4.32 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 *78 T 7.38 4.17 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 1.21 0.00 0.00 79 P 0.00 4.42 0.00 2.04 1.97 0.00 3.70 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.21 0.00 * Residues marked with a * may have inaccurate shift predictions.