NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 A 4.5379 8.1076 122.4619 51.9877 20.5743 175.4818 3 S 4.9766 8.3765 115.9744 56.5529 66.8003 171.0707 4 A 4.9270 9.6259 123.3055 51.0742 23.5887 176.1291 5 I 4.8001 8.2752 119.8591 59.5232 39.6554 175.3201 6 V 4.5272 9.0928 127.5169 61.0752 34.0641 174.0464 7 L 5.0011 8.5764 128.0274 53.2371 43.5555 175.4420 8 I 5.0977 8.6938 124.5921 59.5610 40.5568 174.2704 9 N 5.5494 9.0595 123.6515 51.7989 41.3120 174.0838 10 T 4.9525 8.7417 112.5051 59.3755 72.1294 173.4818 11 D 4.5759 8.9556 121.6039 54.0632 42.0603 176.6160 12 A 4.0513 8.5552 124.8531 54.1712 18.6063 178.2434 13 G 3.9491 8.7000 111.0404 45.7805 0.0000 174.7391 14 G 3.9285 8.1180 106.0649 45.0590 0.0000 175.4834 15 E 4.0653 7.9746 120.8973 59.4702 29.6894 178.7522 16 D 4.3951 8.0276 119.4019 57.0793 41.0379 178.4345 17 E 3.9919 8.1245 118.7427 59.3173 29.6253 179.2810 18 V 3.5838 7.8238 118.3333 65.9542 31.6031 177.6554 19 F 4.1538 8.4456 120.3923 61.5373 38.9984 176.9060 20 E 3.7871 8.3518 116.9380 59.5008 29.2734 179.3133 21 R 4.0430 7.9172 117.8566 59.1931 29.8779 179.1647 22 L 4.0554 7.7094 117.9909 57.5378 41.6776 178.9270 23 K 3.7808 7.4373 118.7614 59.0207 33.2532 177.8113 24 S 4.3532 7.0794 116.0915 57.7197 61.0497 174.1195 *26 S 4.4395 7.7005 116.4472 58.2861 65.2873 176.3545 27 E 3.9257 7.7141 119.2940 57.5095 30.1855 176.6167 28 V 4.4455 6.9608 120.5897 61.8443 31.4102 175.4624 29 T 4.4727 8.6206 119.5690 62.9458 70.1014 174.7499 30 E 4.9054 7.8849 118.6078 55.1794 33.1459 174.5434 31 V 4.9744 7.8786 119.4801 61.0864 34.5004 173.2626 32 H 5.0694 9.0871 120.5599 54.2737 33.3574 172.7835 33 V 4.3017 8.2481 122.8028 62.7074 32.2098 175.4003 34 V 4.5483 8.3651 119.5243 59.6627 35.6502 174.7923 35 Y 4.3746 8.6598 120.5630 57.6137 39.0935 174.9080 36 G 3.9039 8.7900 109.7681 44.5427 0.0000 175.3999 37 V 3.4849 8.3488 113.5132 63.4683 31.8451 175.6353 38 Y 5.0113 6.8428 112.8796 56.4487 40.4994 174.7866 39 D 4.9022 9.0500 120.5333 55.4068 43.6753 176.9313 40 I 5.1096 7.6373 117.7837 59.6487 42.0464 174.2264 41 V 4.7996 8.9015 126.3278 61.0875 34.1825 174.3705 42 V 4.8473 8.6788 127.0529 60.9611 34.9144 173.7473 43 K 4.8587 8.9145 129.2896 54.9583 33.9768 174.8187 44 V 4.8255 8.7462 128.0175 61.1537 33.8339 174.0951 45 E 5.0908 9.0764 126.3678 54.5955 32.2615 174.7569 46 A 4.6264 9.0303 125.8802 49.7975 22.4326 176.7472 47 D 4.5709 8.7573 118.8246 57.1304 42.5168 176.8411 48 S 4.3942 7.0352 112.4571 57.9789 66.2261 175.7853 *50 D 4.5952 8.9962 117.1933 54.1783 42.3731 177.4969 51 K 4.0276 8.0074 118.3942 58.9189 31.8149 179.2916 52 L 3.9814 8.0366 120.8958 57.9655 42.0308 178.5928 53 K 3.8347 8.1391 119.0965 59.8294 31.9654 177.7957 54 D 4.3103 8.3731 118.1822 57.2890 41.0602 177.9065 55 F 4.0159 8.3963 121.1091 61.2497 39.3423 177.3360 56 V 3.4585 8.1580 117.9785 66.3610 31.2023 178.2434 57 T 3.8295 7.8690 114.0406 66.2884 68.5008 175.9280 58 N 4.7120 8.2484 115.5901 54.2454 39.8011 175.5207 59 T 4.2232 7.3125 115.0096 64.7693 70.3358 176.2563 60 I 3.4450 7.5705 121.2071 64.7844 37.4369 178.8616 61 R 4.1076 7.9596 116.5591 57.6388 29.8866 177.4828 62 K 4.4015 7.3905 116.0956 55.8068 33.1727 176.6842 63 L 4.1027 7.5765 121.1210 53.7398 42.0942 175.0832 64 P 4.4053 0.0000 0.0000 63.8223 31.9391 176.8429 65 K 4.3523 8.7536 118.3967 56.5807 29.8272 175.6618 66 V 3.9412 7.4778 119.3876 63.0843 31.5105 175.3498 67 R 4.3282 8.7229 128.5500 58.4805 30.8084 176.6794 68 S 4.9398 7.9088 113.4049 56.9306 67.5249 172.9925 69 T 5.1043 8.5413 112.2017 59.9237 71.8833 173.5095 70 L 4.5343 8.6851 124.9234 54.0521 44.4858 175.7380 71 T 4.7160 8.1481 123.5043 62.1517 71.1763 173.8024 *73 I 3.9628 8.0400 121.5923 61.6110 38.0834 176.2154 74 I 3.9895 8.3230 128.3131 61.0620 38.1432 175.9384 75 V 3.8975 8.3029 126.3619 62.0317 32.6324 175.2057 76 E 4.1646 8.7773 128.3125 58.0963 29.6531 177.3767 77 G 4.0086 9.4818 112.4721 45.1776 0.0000 173.1388 78 K 4.6577 7.7300 117.3785 54.5216 32.4704 176.8008 79 S 4.4767 7.5926 111.8825 56.7908 65.6151 172.6004 80 L 4.5606 8.4526 128.7957 53.2839 44.4466 175.1017 81 V 4.2941 8.3585 125.6031 60.9321 33.1574 175.2209 82 K 4.1777 8.6459 125.6987 56.7395 32.0276 176.8751 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 A 8.11 4.54 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 3 S 8.38 4.98 0.00 3.91 3.88 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 4 A 9.63 4.93 1.23 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 0.00 0.00 5 I 8.28 4.80 1.85 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 1.23 0.70 0.89 0.00 0.00 6 V 9.09 4.53 2.10 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 0.97 0.00 0.00 0.97 0.00 0.00 7 L 8.58 5.00 0.00 1.18 0.81 0.18 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 0.00 0.00 0.00 0.00 8 I 8.69 5.10 1.91 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 1.24 0.85 0.94 0.00 0.00 9 N 9.06 5.55 0.00 2.70 2.73 0.00 0.00 6.33 6.42 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 10 T 8.74 4.95 4.38 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 1.24 0.00 0.00 11 D 8.96 4.58 0.00 2.60 2.64 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 12 A 8.56 4.05 1.25 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 0.00 0.00 13 G 8.70 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 0.00 0.00 0.00 0.00 14 G 8.12 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 15 E 7.97 4.07 0.00 2.16 2.22 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 2.32 2.27 0.00 16 D 8.03 4.40 0.00 2.73 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 17 E 8.12 3.99 0.00 2.03 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 2.42 2.38 0.00 18 V 7.82 3.58 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 1.02 0.00 0.00 0.96 0.00 0.00 19 F 8.45 4.15 0.00 3.23 3.31 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.35 3.79 0.00 2.13 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 0.00 2.85 2.59 0.00 21 R 7.92 4.04 0.00 2.00 1.95 0.00 3.27 0.00 0.00 3.16 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.80 0.00 22 L 7.71 4.06 0.00 1.54 1.71 0.97 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 23 K 7.44 3.78 0.00 1.25 1.68 0.00 1.69 0.00 0.00 1.23 0.00 0.00 2.94 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.29 1.24 7.81 24 S 7.08 4.35 0.00 3.79 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 *26 S 7.70 4.44 0.00 3.96 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 27 E 7.71 3.93 0.00 1.16 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 0.00 0.00 0.00 1.78 1.87 0.00 28 V 6.96 4.45 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 0.77 0.00 0.00 1.08 0.00 0.00 29 T 8.62 4.47 4.21 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 1.19 0.00 0.00 30 E 7.88 4.91 0.00 1.97 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 2.27 2.32 0.00 31 V 7.88 4.97 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 0.48 0.00 0.00 0.99 0.00 0.00 32 H 9.09 5.07 0.00 3.10 3.18 0.00 5.61 0.00 0.00 0.00 0.00 6.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 V 8.25 4.30 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 0.62 0.00 0.00 0.66 0.00 0.00 34 V 8.37 4.55 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 0.78 0.00 0.00 1.08 0.00 0.00 35 Y 8.66 4.37 0.00 2.99 2.84 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 36 G 8.79 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 37 V 8.35 3.48 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 0.60 0.00 0.00 0.37 0.00 0.00 38 Y 6.84 5.01 0.00 3.08 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 39 D 9.05 4.90 0.00 2.75 2.69 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.64 5.11 1.93 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.66 1.01 0.00 0.00 41 V 8.90 4.80 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 0.96 0.00 0.00 0.97 0.00 0.00 42 V 8.68 4.85 2.12 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 0.95 0.00 0.00 0.97 0.00 0.00 43 K 8.91 4.86 0.00 1.87 1.64 0.00 1.64 0.00 0.00 1.73 0.00 0.00 2.81 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.33 1.35 7.81 44 V 8.75 4.83 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 0.80 0.00 0.00 1.05 0.00 0.00 45 E 9.08 5.09 0.00 1.81 1.73 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 2.16 2.17 0.00 46 A 9.03 4.63 1.16 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 0.00 0.00 47 D 8.76 4.57 0.00 2.66 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 48 S 7.04 4.39 0.00 3.99 3.15 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 *50 D 9.00 4.60 0.00 2.84 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 51 K 8.01 4.03 0.00 1.97 1.86 0.00 1.66 0.00 0.00 1.57 0.00 0.00 2.94 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.47 1.45 7.81 52 L 8.04 3.98 0.00 1.78 1.68 0.96 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 53 K 8.14 3.83 0.00 1.92 2.02 0.00 1.67 0.00 0.00 1.75 0.00 0.00 2.99 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.52 1.59 7.81 54 D 8.37 4.31 0.00 2.94 2.70 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 55 F 8.40 4.02 0.00 3.33 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 56 V 8.16 3.46 2.10 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 1.05 0.00 0.00 1.08 0.00 0.00 57 T 7.87 3.83 4.34 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 1.19 0.00 0.00 58 N 8.25 4.71 0.00 2.78 2.82 0.00 0.00 6.97 7.38 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 59 T 7.31 4.22 3.51 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 0.92 0.00 0.00 60 I 7.57 3.44 1.84 0.00 0.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 -0.15 0.85 0.00 0.00 61 R 7.96 4.11 0.00 2.01 1.94 0.00 3.12 0.00 0.00 3.29 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.61 0.00 62 K 7.39 4.40 0.00 1.82 1.78 0.00 1.69 0.00 0.00 1.68 0.00 0.00 2.94 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.34 1.58 7.81 63 L 7.58 4.10 0.00 1.77 1.56 0.87 1.01 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 64 P 0.00 4.41 0.00 2.03 1.98 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 2.01 2.09 0.00 65 K 8.75 4.35 0.00 1.99 1.94 0.00 2.07 0.00 0.00 1.71 0.00 0.00 2.85 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.41 1.37 7.81 66 V 7.48 3.94 2.18 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 0.71 0.00 0.00 0.97 0.00 0.00 67 R 8.72 4.33 0.00 2.01 2.06 0.00 3.28 0.00 0.00 3.23 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.61 0.00 68 S 7.91 4.94 0.00 3.80 3.71 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 0.00 0.00 0.00 69 T 8.54 5.10 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 70 L 8.69 4.53 0.00 1.69 1.51 0.90 0.61 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 71 T 8.15 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 1.22 0.00 0.00 *73 I 8.04 3.96 1.87 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 1.34 0.75 0.91 0.00 0.00 74 I 8.32 3.99 1.98 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.46 0.91 0.00 0.00 75 V 8.30 3.90 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 0.93 0.00 0.00 76 E 8.78 4.16 0.00 1.99 1.89 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 2.31 2.31 0.00 77 G 9.48 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 78 K 7.73 4.66 0.00 1.71 1.72 0.00 1.71 0.00 0.00 1.63 0.00 0.00 2.78 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.35 1.48 7.81 79 S 7.59 4.48 0.00 3.76 3.68 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 0.00 0.00 0.00 80 L 8.45 4.56 0.00 1.55 1.47 0.92 0.92 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 81 V 8.36 4.29 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 0.93 0.00 0.00 82 K 8.65 4.18 0.00 1.79 1.70 0.00 1.83 0.00 0.00 1.74 0.00 0.00 3.00 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.43 1.43 7.81 * Residues marked with a * may have inaccurate shift predictions.