NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5144 8.1627 120.3673 54.9638 34.1485 176.8247 2 N 4.2514 8.1965 116.5340 56.5915 39.2770 174.3347 3 A 4.1925 8.7435 121.2962 54.4450 20.3387 177.4593 4 L 4.3533 7.2567 116.7800 53.2214 40.1197 175.1319 5 V 3.8434 7.5440 119.7784 63.9725 32.2344 175.9429 6 G 4.0356 9.0989 115.6391 45.4442 0.0000 173.0754 7 C 4.6942 7.3801 116.2526 58.4662 29.8192 173.2477 8 T 4.1732 8.7003 116.9514 62.0021 67.6017 174.6548 9 T 3.6384 8.0589 115.3991 61.2123 69.1082 174.8768 10 S 4.2792 7.4252 119.5502 57.6899 61.9773 173.6928 11 F 4.8199 7.9668 125.0490 56.1781 37.7469 176.0070 12 D 5.1471 8.2218 130.2034 52.9257 41.4158 174.8938 13 P 4.7969 0.0000 0.0000 62.3371 32.4238 175.5546 14 G 4.3146 7.2871 104.0198 44.5118 0.0000 171.7059 15 W 4.6488 8.3116 126.1015 59.0827 32.7254 176.4793 16 E 4.0945 8.4842 116.6001 58.7805 29.3549 177.5685 17 V 4.6091 7.4752 116.2890 60.9008 34.9778 174.1126 18 D 4.8942 9.5358 125.1781 53.3100 41.2857 177.3021 19 A 3.2203 8.1891 122.1140 53.5375 18.2456 178.1761 20 F 4.7128 7.7021 113.2758 56.6486 39.6742 176.2573 21 G 3.7756 8.2384 108.6752 46.0268 0.0000 173.2822 22 A 4.7024 7.5648 122.3427 50.7428 21.6013 177.3371 23 V 4.6680 8.1678 107.5011 61.1876 33.1555 177.6025 24 S 4.2072 8.0759 114.5196 60.0766 63.2763 174.2575 25 N 4.6864 10.0059 118.3016 53.4416 39.0234 174.6091 26 L 4.3087 7.2459 116.6781 54.6480 42.4738 176.3839 27 C 4.0516 8.3318 117.4024 60.5357 28.3673 174.3391 28 Q 4.3204 8.2986 121.4031 53.4586 29.7865 173.6871 29 P 4.5411 0.0000 0.0000 61.3519 33.1784 176.8743 30 M 3.8089 8.5681 117.5533 58.8585 31.5736 177.4336 31 E 4.0651 7.9531 114.1475 58.0762 29.7409 177.7950 32 A 4.2399 8.1022 121.8590 53.6036 19.4096 177.7760 33 D 4.7998 8.1929 115.2864 54.0733 41.9361 177.3390 34 L 4.2481 7.8250 120.2848 59.8632 42.1177 178.2921 35 Y 4.8057 7.8656 115.9262 60.7994 37.7192 178.5447 36 G 3.6616 8.2284 105.9253 47.5097 0.0000 174.7401 37 C 4.3488 8.0748 120.2116 61.7988 31.6164 175.5199 38 A 4.0858 8.1624 123.7391 54.8127 17.6971 179.0731 39 D 4.8751 8.5976 116.8371 56.0089 41.0684 176.8192 40 P 4.6830 0.0000 0.0000 61.8254 32.2561 174.7879 41 C 4.0516 8.0429 115.8700 61.2102 25.8333 173.5756 42 W 3.9949 8.4697 123.1152 57.7567 30.1418 174.6675 *44 P 4.4227 0.0000 0.0000 62.1256 32.3583 176.9985 45 A 4.2458 7.7862 120.0717 53.0816 19.1541 177.6284 46 Q 4.3876 7.7162 112.2359 55.4051 31.4086 175.9597 47 V 3.8053 6.9026 116.2584 59.8598 34.2495 174.2736 48 A 3.3847 7.2655 129.4769 52.3056 18.4173 176.0892 49 D 5.0422 8.6891 123.4594 52.2615 39.0060 177.2398 50 T 4.2915 8.3876 114.9126 62.8090 69.4581 176.4689 51 L 4.0429 7.2989 121.4412 57.9113 41.8653 176.2512 52 N 4.9004 7.4464 113.4650 54.7752 42.8794 175.5389 53 T 3.6811 8.5009 115.7415 66.5135 69.4490 174.9490 54 Y 4.8466 8.0093 118.2094 55.1598 37.9935 174.4140 55 P 4.5420 0.0000 0.0000 64.6457 32.0870 177.9035 56 N 4.8629 8.1374 113.8348 52.4047 39.0192 175.9621 57 W 4.3443 8.2400 130.4872 60.1482 30.9151 176.7757 58 S 4.0886 8.0016 109.9786 57.2622 62.8655 173.3151 59 A 4.0314 7.5010 124.4357 54.3699 18.2808 178.8551 60 G 3.9027 9.0080 110.0752 45.3741 0.0000 173.4262 61 A 4.8152 7.4555 122.2973 51.4555 19.1170 177.1467 62 D 4.4934 8.1330 122.6951 57.3756 41.6822 177.3339 63 D 4.7058 7.7661 119.7951 51.9315 39.6413 176.0508 64 V 3.6117 8.3440 124.3916 65.8715 31.8911 178.1713 65 M 4.1835 8.1796 117.5589 58.1809 32.0044 177.1267 66 Q 4.2717 8.2134 117.8275 57.5673 29.8131 175.8457 67 D 4.7801 8.7763 116.5786 53.4492 41.3820 177.9760 68 W 4.2914 7.9242 119.2141 59.6363 27.9486 178.4730 69 R 3.5159 6.6740 116.3239 57.9865 29.5198 177.7514 70 K 3.9869 7.7988 117.1110 58.4129 32.3039 177.3780 71 L 3.6856 7.5967 119.5172 54.6387 41.4496 176.9194 72 Q 4.5603 8.3396 122.8966 54.5342 30.4577 175.0934 73 S 4.6225 8.3777 113.9622 57.9779 63.1874 174.2546 74 V 3.9294 8.2691 118.9441 61.5791 31.4888 175.7590 75 F 5.0679 7.9707 123.7051 55.8651 39.1977 174.8413 76 P 4.1801 0.0000 0.0000 62.1724 30.9017 173.6253 77 E 3.3750 9.5758 125.9505 56.7816 28.3000 172.9852 78 T 4.1689 7.0728 120.7379 62.7111 72.4556 174.0391 79 K 4.2656 8.6892 120.9555 57.2649 32.0506 177.2655 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 4.51 0.00 2.24 2.42 0.00 0.00 0.00 0.00 0.00 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.60 2.72 0.00 2 N 8.20 4.25 0.00 2.82 2.85 0.00 0.00 7.05 7.08 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 3 A 8.74 4.19 1.31 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 0.00 0.00 4 L 7.26 4.35 0.00 1.94 1.67 0.99 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 5 V 7.54 3.84 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 9.10 4.04 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 0.00 0.00 0.00 7 C 7.38 4.69 0.00 3.23 2.97 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 8 T 8.70 4.17 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 1.31 0.00 0.00 9 T 8.06 3.64 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 1.19 0.00 0.00 10 S 7.43 4.28 0.00 3.78 3.82 0.00 0.00 0.00 0.00 0.00 0.00 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 7.97 4.82 0.00 3.16 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 12 D 8.22 5.15 0.00 2.92 2.66 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 13 P 0.00 4.80 0.00 2.24 2.29 0.00 3.90 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.06 0.00 14 G 7.29 4.31 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 0.00 0.00 0.00 15 W 8.31 4.65 0.00 3.35 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 16 E 8.48 4.09 0.00 2.08 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 2.39 2.44 0.00 17 V 7.48 4.61 2.26 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 1.11 0.00 0.00 0.99 0.00 0.00 18 D 9.54 4.89 0.00 2.80 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 19 A 8.19 3.22 0.93 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 20 F 7.70 4.71 0.00 3.02 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 21 G 8.24 3.78 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 0.00 0.00 0.00 22 A 7.56 4.70 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 23 V 8.17 4.67 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 0.94 0.00 0.00 0.89 0.00 0.00 24 S 8.08 4.21 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 10.01 4.69 0.00 2.97 3.01 0.00 0.00 7.20 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 26 L 7.25 4.31 0.00 1.66 1.42 0.80 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 27 C 8.33 4.05 0.00 2.90 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 28 Q 8.30 4.32 0.00 1.96 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 7.01 0.00 0.00 0.00 0.00 0.00 2.35 2.22 0.00 29 P 0.00 4.54 0.00 2.33 2.10 0.00 3.68 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 1.98 1.88 0.00 30 M 8.57 3.81 0.00 1.87 1.84 0.00 0.00 0.00 0.00 0.00 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.21 2.06 0.00 31 E 7.95 4.07 0.00 2.08 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 0.00 2.15 2.16 0.00 32 A 8.10 4.24 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 D 8.19 4.80 0.00 2.80 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 7.83 4.25 0.00 1.89 1.47 1.09 1.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 0.00 0.00 0.00 0.00 0.00 0.00 35 Y 7.87 4.81 0.00 3.12 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 8.23 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 0.00 0.00 0.00 37 C 8.07 4.35 0.00 3.21 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 38 A 8.16 4.09 1.57 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 0.00 0.00 0.00 0.00 0.00 0.00 39 D 8.60 4.88 0.00 2.88 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 4.68 0.00 2.62 2.29 0.00 3.96 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 2.16 2.12 0.00 41 C 8.04 4.05 0.00 3.09 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 8.47 3.99 0.00 3.37 3.09 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 0.00 *44 P 0.00 4.42 0.00 2.17 2.13 0.00 3.28 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 1.77 1.82 0.00 45 A 7.79 4.25 1.20 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 0.00 0.00 0.00 46 Q 7.72 4.39 0.00 1.65 1.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.63 0.00 0.00 0.00 0.00 0.00 2.56 2.35 0.00 47 V 6.90 3.81 1.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.51 0.00 0.00 -0.57 0.00 0.00 48 A 7.27 3.38 -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 8.69 5.04 0.00 2.91 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 50 T 8.39 4.29 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 1.50 0.00 0.00 51 L 7.30 4.04 0.00 1.98 1.75 0.95 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 52 N 7.45 4.90 0.00 2.63 2.62 0.00 0.00 6.91 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 8.50 3.68 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 0.25 0.00 0.00 54 Y 8.01 4.85 0.00 3.01 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 55 P 0.00 4.54 0.00 2.20 2.22 0.00 3.46 0.00 0.00 3.40 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 8.14 4.86 0.00 2.84 2.89 0.00 0.00 6.78 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 8.24 4.34 0.00 3.38 3.47 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 0.00 0.00 0.00 0.00 58 S 8.00 4.09 0.00 3.67 3.78 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 59 A 7.50 4.03 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 60 G 9.01 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 7.46 4.82 1.33 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 62 D 8.13 4.49 0.00 2.71 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 63 D 7.77 4.71 0.00 2.70 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 64 V 8.34 3.61 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 0.58 0.00 0.00 0.81 0.00 0.00 65 M 8.18 4.18 0.00 2.10 2.16 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.62 2.49 0.00 66 Q 8.21 4.27 0.00 2.06 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.52 7.15 0.00 0.00 0.00 0.00 0.00 2.31 2.32 0.00 67 D 8.78 4.78 0.00 2.82 2.58 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 68 W 7.92 4.29 0.00 3.58 3.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 R 6.67 3.52 0.00 1.26 1.56 0.00 2.73 0.00 0.00 2.79 7.36 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 7.80 3.99 0.00 1.79 1.75 0.00 1.71 0.00 0.00 1.63 0.00 0.00 2.90 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.37 1.27 7.81 71 L 7.60 3.69 0.00 1.83 1.44 0.86 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 72 Q 8.34 4.56 0.00 2.17 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.89 0.00 0.00 0.00 0.00 0.00 2.49 2.31 0.00 73 S 8.38 4.62 0.00 3.94 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 8.27 3.93 1.97 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 0.09 0.00 0.00 0.63 0.00 0.00 75 F 7.97 5.07 0.00 2.97 2.97 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 76 P 0.00 4.18 0.00 1.95 2.03 0.00 3.82 0.00 0.00 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.12 0.00 77 E 9.58 3.38 0.00 2.03 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 2.38 0.00 78 T 7.07 4.17 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 1.16 0.00 0.00 79 K 8.69 4.27 0.00 1.83 1.79 0.00 1.83 0.00 0.00 1.78 0.00 0.00 2.86 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.48 1.48 7.81 * Residues marked with a * may have inaccurate shift predictions.