NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5408 8.1633 120.3452 55.0557 32.7002 175.7628 2 N 4.2488 8.1762 118.0089 55.2006 39.2856 175.1006 3 A 4.2116 8.7295 121.3160 54.1177 20.6021 177.7596 4 L 4.3467 7.9586 119.0569 53.0970 40.1339 175.5050 5 V 3.7593 7.4753 118.8839 64.4899 32.1118 175.9986 6 G 4.0111 9.1258 115.8529 45.3493 0.0000 172.7867 7 C 4.7223 7.4082 116.5114 58.4517 29.8828 173.2573 8 T 4.2419 8.6214 116.6998 61.9711 67.6679 174.6209 9 T 3.7526 8.1136 115.2254 61.1717 69.1575 174.4540 10 S 4.2337 7.5027 119.9225 57.6513 62.1990 173.0647 11 F 5.1925 7.8493 125.8769 56.0800 37.5879 176.0180 12 D 5.1016 8.1442 129.3185 52.9500 42.0453 174.8758 13 P 4.5574 0.0000 0.0000 62.5880 32.4497 174.5137 14 G 4.4763 7.7394 104.0097 44.2723 0.0000 171.7197 15 W 4.6697 8.6365 125.4361 59.0992 32.5728 176.7604 16 E 4.1233 8.5387 116.3748 58.9195 29.2631 177.5417 17 V 4.5661 7.4660 108.5734 59.6996 35.9240 174.1777 18 D 5.2523 8.8630 121.4664 50.9176 41.0740 177.3222 19 A 2.7631 7.7413 121.0755 54.1883 18.1801 178.2071 20 F 4.6528 7.6250 112.8206 56.8985 39.0745 175.9086 21 G 3.8011 7.9033 108.0601 46.4058 0.0000 173.6532 22 A 4.6507 8.3365 123.2652 50.7681 21.8140 177.2911 23 V 4.3738 8.1444 106.2358 61.1290 33.3853 177.6194 24 S 4.1801 8.0916 114.0688 60.1328 63.1532 174.2276 25 N 4.6906 8.4915 118.5817 53.4181 38.9932 174.5642 26 L 4.3185 7.2755 117.4643 54.5502 42.5303 176.3577 27 C 4.0618 8.3260 117.4088 60.4551 28.3561 174.2315 28 Q 4.3374 8.3300 122.0722 53.4407 29.5378 173.7241 29 P 4.5425 0.0000 0.0000 61.3642 33.1667 176.7979 30 M 3.7912 8.4134 116.5228 58.9901 31.7011 177.6244 31 E 3.8852 8.1511 117.7620 59.1737 29.3492 178.7420 32 A 4.1958 7.9557 119.6795 53.7069 18.9279 177.8527 33 D 4.8187 8.1242 115.1754 53.8602 42.0694 177.4719 34 L 4.2804 7.4875 119.6270 59.6196 42.1038 178.4104 35 Y 4.7951 7.9754 115.7032 60.6512 37.7511 178.0527 36 G 3.6417 8.2485 105.7662 47.3512 0.0000 174.7578 37 C 4.3608 8.0780 120.4433 61.8553 31.7785 175.5077 38 A 4.2053 8.1471 123.8156 54.9795 17.9022 179.3171 39 D 4.8908 8.6618 115.9069 55.9791 40.9953 175.9467 40 P 4.7215 0.0000 0.0000 61.7656 32.2054 174.7212 41 C 4.0223 7.9414 114.9364 61.2285 25.2695 173.5042 42 W 4.0078 8.4830 123.0439 57.8172 30.0986 174.6430 *44 P 4.4184 0.0000 0.0000 62.1107 32.3619 176.9753 45 A 4.2743 7.8108 120.0298 52.9643 19.3060 177.5755 46 Q 4.3780 7.7941 112.8340 55.7746 31.5567 176.0982 47 V 3.8139 6.8553 116.1126 59.8631 34.1353 174.3129 48 A 3.2696 7.2143 129.5146 52.1836 18.5099 176.0382 49 D 4.9792 8.7018 123.3504 52.3672 39.7509 177.2795 50 T 4.3507 8.6025 115.1832 62.7489 69.4880 176.6862 51 L 4.0278 7.9107 124.0153 57.9515 42.1981 176.2182 52 N 4.9374 7.6703 113.2479 55.0024 42.9036 175.6897 53 T 3.6817 8.3968 114.4790 66.2983 69.4100 174.9312 54 Y 4.8709 8.1421 117.7706 55.2264 38.1640 174.2492 55 P 4.6580 0.0000 0.0000 64.7872 32.0055 177.8004 56 N 4.8697 8.1245 113.6807 52.4369 38.9340 176.0675 57 W 4.3023 8.2835 130.8951 60.2550 30.9396 176.8354 58 S 4.0562 8.0578 110.0555 57.3561 62.9111 173.3303 59 A 4.0707 7.5112 124.9054 54.3638 18.2366 178.6153 60 G 3.9001 9.1304 110.6845 45.3538 0.0000 173.1192 61 A 4.8276 7.5016 121.6004 51.3520 19.2976 177.1270 62 D 4.5030 8.3073 122.8930 57.7503 41.6365 177.4062 63 D 4.7253 7.8239 120.3596 52.1769 39.8698 176.3958 64 V 3.7557 8.2126 124.8512 64.5073 31.8003 179.2783 65 M 4.1994 8.1320 119.0044 57.9981 32.0533 177.1609 66 Q 4.2536 8.2749 118.1928 57.8681 29.7393 175.9787 67 D 4.8525 8.6517 117.0628 53.4789 41.5894 178.2318 68 W 4.2921 7.8825 118.9549 59.5243 28.0485 178.4223 69 R 3.4178 6.6729 116.6323 58.1328 29.5393 177.8535 70 K 3.9881 7.7167 116.9712 58.5119 32.2716 177.5858 71 L 3.6443 7.4899 119.2731 54.6881 41.6344 176.7520 72 Q 4.6402 8.2457 122.6052 54.2363 30.7654 175.1232 73 S 4.5470 8.4322 114.3448 58.2996 63.1082 174.2847 74 V 4.0477 8.2913 119.0788 61.2977 31.6663 175.3690 75 F 5.0294 8.0023 123.8223 55.9343 39.8233 174.5289 76 P 3.9430 0.0000 0.0000 63.1713 31.6447 173.7537 77 E 3.3877 8.6339 124.9392 56.3685 27.5401 173.0995 78 T 4.3957 6.8321 120.0900 62.1909 72.2317 174.1814 79 K 4.2478 8.6325 121.1610 57.9649 32.6522 176.6122 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 M 8.16 4.54 0.00 2.20 2.17 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.69 2.74 0.00 2 N 8.18 4.25 0.00 2.78 2.90 0.00 0.00 7.20 6.46 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 3 A 8.73 4.21 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 4 L 7.96 4.35 0.00 1.85 1.67 0.97 0.65 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 5 V 7.48 3.76 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 0.77 0.00 0.00 0.99 0.00 0.00 6 G 9.13 4.01 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 0.00 0.00 0.00 7 C 7.41 4.72 0.00 3.25 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 8 T 8.62 4.24 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 1.33 0.00 0.00 9 T 8.11 3.75 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 1.19 0.00 0.00 10 S 7.50 4.23 0.00 3.82 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 11 F 7.85 5.19 0.00 3.01 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 12 D 8.14 5.10 0.00 2.85 2.59 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 13 P 0.00 4.56 0.00 2.31 2.31 0.00 3.74 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.04 0.00 14 G 7.74 4.48 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 0.00 0.00 0.00 15 W 8.64 4.67 0.00 3.40 3.13 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 0.00 0.00 0.00 0.00 16 E 8.54 4.12 0.00 2.09 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 2.40 2.48 0.00 17 V 7.47 4.57 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 0.76 0.00 0.00 1.10 0.00 0.00 18 D 8.86 5.25 0.00 2.69 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 19 A 7.74 2.76 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 F 7.63 4.65 0.00 3.13 2.95 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 21 G 7.90 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 22 A 8.34 4.65 1.24 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 0.00 0.00 23 V 8.14 4.37 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 0.86 0.00 0.00 0.89 0.00 0.00 24 S 8.09 4.18 0.00 3.95 3.97 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 25 N 8.49 4.69 0.00 2.96 3.02 0.00 0.00 7.20 8.51 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 26 L 7.28 4.32 0.00 1.59 1.41 0.81 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 27 C 8.33 4.06 0.00 2.90 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 28 Q 8.33 4.34 0.00 1.96 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 7.00 0.00 0.00 0.00 0.00 0.00 2.35 2.21 0.00 29 P 0.00 4.54 0.00 2.29 2.11 0.00 3.67 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 1.99 1.88 0.00 30 M 8.41 3.79 0.00 1.87 1.82 0.00 0.00 0.00 0.00 0.00 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.22 2.11 0.00 31 E 8.15 3.89 0.00 2.01 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 2.30 2.39 0.00 32 A 7.96 4.20 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 33 D 8.12 4.82 0.00 2.81 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 34 L 7.49 4.28 0.00 2.14 1.63 1.29 1.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 35 Y 7.98 4.80 0.00 3.11 3.17 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 36 G 8.25 3.64 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 0.00 0.00 0.00 37 C 8.08 4.36 0.00 3.22 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 38 A 8.15 4.21 1.58 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 0.00 0.00 39 D 8.66 4.89 0.00 2.81 2.81 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 40 P 0.00 4.72 0.00 2.66 2.31 0.00 4.00 0.00 0.00 3.74 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 41 C 7.94 4.02 0.00 3.10 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 42 W 8.48 4.01 0.00 3.36 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 *44 P 0.00 4.42 0.00 2.17 2.13 0.00 3.29 0.00 0.00 4.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.82 0.00 45 A 7.81 4.27 1.22 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 0.00 0.00 46 Q 7.79 4.38 0.00 1.69 1.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.63 0.00 0.00 0.00 0.00 0.00 2.73 2.37 0.00 47 V 6.86 3.81 1.48 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 0.53 0.00 0.00 -0.64 0.00 0.00 48 A 7.21 3.27 -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 49 D 8.70 4.98 0.00 2.91 2.80 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 50 T 8.60 4.35 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 1.48 0.00 0.00 51 L 7.91 4.03 0.00 1.88 1.75 1.01 0.92 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 52 N 7.67 4.94 0.00 2.63 2.66 0.00 0.00 6.92 7.54 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 53 T 8.40 3.68 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 0.30 0.00 0.00 54 Y 8.14 4.87 0.00 2.97 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 4.66 0.00 2.20 2.22 0.00 3.46 0.00 0.00 2.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 1.97 0.00 56 N 8.12 4.87 0.00 2.84 2.89 0.00 0.00 6.77 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 57 W 8.28 4.30 0.00 3.31 3.42 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 58 S 8.06 4.06 0.00 3.62 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 59 A 7.51 4.07 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 9.13 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 0.00 0.00 0.00 61 A 7.50 4.83 1.26 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 62 D 8.31 4.50 0.00 2.71 2.79 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 63 D 7.82 4.73 0.00 2.70 2.75 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 64 V 8.21 3.76 1.70 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 0.68 0.00 0.00 0.62 0.00 0.00 65 M 8.13 4.20 0.00 2.07 2.21 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.62 2.48 0.00 66 Q 8.27 4.25 0.00 2.06 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.52 7.35 0.00 0.00 0.00 0.00 0.00 2.35 2.36 0.00 67 D 8.65 4.85 0.00 2.81 2.56 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 0.00 0.00 0.00 0.00 68 W 7.88 4.29 0.00 3.61 3.52 0.00 0.00 0.00 0.00 0.00 0.00 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 R 6.67 3.42 0.00 1.25 1.55 0.00 2.75 0.00 0.00 2.81 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.50 0.00 70 K 7.72 3.99 0.00 1.75 1.75 0.00 1.74 0.00 0.00 1.63 0.00 0.00 2.90 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.37 1.27 7.81 71 L 7.49 3.64 0.00 1.81 1.35 0.90 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 72 Q 8.25 4.64 0.00 2.15 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.93 0.00 0.00 0.00 0.00 0.00 2.43 2.29 0.00 73 S 8.43 4.55 0.00 3.95 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 74 V 8.29 4.05 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 0.17 0.00 0.00 0.57 0.00 0.00 75 F 8.00 5.03 0.00 2.99 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 76 P 0.00 3.94 0.00 1.85 2.03 0.00 3.81 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 2.04 2.12 0.00 77 E 8.63 3.39 0.00 1.91 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 2.39 0.00 78 T 6.83 4.40 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 1.18 0.00 0.00 79 K 8.63 4.25 0.00 1.92 1.84 0.00 1.64 0.00 0.00 1.77 0.00 0.00 2.84 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.46 1.52 7.81 * Residues marked with a * may have inaccurate shift predictions.