NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 A 4.4309 8.1233 122.4619 51.9263 20.6242 175.4852 3 S 5.0149 8.4121 117.3622 56.4628 67.2221 171.2593 4 A 4.8865 9.6613 124.9342 50.9905 23.5927 174.6201 5 I 4.8363 8.2686 119.5085 59.4416 40.1169 175.3351 6 V 4.5149 8.7789 126.9556 61.0454 34.2862 174.0466 7 L 4.7799 8.7068 128.6140 53.6877 43.1526 175.5887 8 I 5.0263 9.0638 125.2476 59.5553 40.2819 174.3625 9 N 5.6303 9.0465 123.3502 51.7657 41.4053 174.0953 10 T 5.0456 8.9724 113.1029 59.4447 72.0844 173.6451 11 D 4.6051 8.8687 121.6317 54.2524 42.1914 176.6350 12 A 4.1565 8.4497 124.5058 53.8991 18.6754 178.2655 13 G 3.9394 8.8330 112.0084 45.7129 0.0000 174.6422 14 G 3.9450 8.0494 105.9549 44.8982 0.0000 175.6628 15 E 4.0660 7.9866 120.3207 59.5530 29.6143 178.7888 16 D 4.3569 8.0392 119.3878 57.0647 41.1070 178.2833 17 E 3.9992 8.1547 118.7046 59.5149 29.5641 179.4936 18 V 3.6216 7.8297 118.1500 65.7207 31.6585 177.6470 19 F 4.1112 8.5479 120.7855 61.6455 39.0153 177.0888 20 E 3.9128 8.2142 116.6415 59.2287 29.3513 179.3242 21 R 4.0421 7.9005 117.9294 59.3238 29.9539 179.1124 22 L 3.9893 7.6938 117.4408 57.5603 41.6269 179.1285 23 K 3.7803 7.4735 118.9470 58.3354 33.3181 177.5907 24 S 4.3835 7.2771 116.1924 56.7137 60.6746 173.9028 *26 S 4.4274 7.6439 117.6850 58.9399 65.3440 176.4926 27 E 3.9601 7.6437 119.4441 57.6882 30.2871 176.6764 28 V 4.4948 6.9854 120.2337 62.1168 31.0018 175.6605 29 T 4.3417 8.6059 119.4875 63.1345 69.9482 174.8237 30 E 4.9117 7.8897 120.1637 54.9682 34.5307 174.7345 31 V 4.8743 7.7567 119.6800 61.2686 34.2592 172.7622 32 H 5.1532 9.4558 121.7039 53.9757 32.9626 172.8946 33 V 4.3790 8.3639 122.3928 62.8133 32.2782 175.4341 34 V 4.5293 8.4752 119.2667 59.7298 35.7688 174.7867 35 Y 4.2670 8.6561 120.8904 57.5392 39.0453 175.5516 36 G 3.8057 8.7727 109.9859 44.3142 0.0000 174.2454 37 V 3.3950 8.2274 118.9566 63.8853 31.5739 175.7479 38 Y 4.9299 6.8026 113.9384 56.5598 40.1453 174.7094 39 D 4.8546 8.9097 120.6775 55.6086 43.5141 177.0227 40 I 5.1563 7.6107 117.7193 59.5768 41.8976 174.3533 41 V 4.8011 8.9713 126.7074 61.2576 33.6894 174.7036 42 V 4.9524 8.7567 120.8133 59.4352 35.3788 174.3072 43 K 4.8872 8.8415 125.7914 54.8189 34.4540 175.0042 44 V 4.8847 8.7221 126.8363 60.9815 34.8616 173.5847 45 E 5.1355 9.2463 128.3154 54.3880 30.7408 174.3339 46 A 4.8730 8.7612 128.1558 49.8968 22.2439 176.7824 47 D 4.6821 8.7555 119.0198 57.0932 42.5199 176.7601 48 S 4.3345 7.0387 114.7725 58.0022 67.0737 176.2209 *50 D 4.5984 8.9543 117.3298 54.1277 42.3814 177.4029 51 K 4.1009 8.0021 118.3134 58.7025 31.8799 179.2944 52 L 3.9724 8.0403 120.9899 57.9886 42.0258 178.4749 53 K 3.8173 8.1842 119.1729 59.9548 31.9951 177.8436 54 D 4.3021 8.2818 117.8873 57.1801 41.0678 177.9217 55 F 4.1302 8.4230 121.2485 61.1999 39.3417 177.2819 56 V 3.4113 8.1776 118.1544 66.3056 31.1612 178.2225 57 T 3.8277 7.8610 114.0008 66.5220 68.5677 176.1550 58 N 4.6519 8.3190 115.5546 54.8517 39.4914 175.5398 59 T 4.2076 7.4566 115.3885 64.6710 70.2426 176.3391 60 I 3.4525 7.5470 121.1435 64.7901 37.5740 178.8137 61 R 4.1214 7.9551 116.2652 57.5012 29.9465 177.3032 62 K 4.4502 7.4358 116.1579 55.7960 32.8390 176.3402 63 L 4.1628 7.6153 120.9745 53.4845 42.1502 174.9225 64 P 4.3542 0.0000 0.0000 64.3427 31.7783 176.7142 65 K 4.5459 8.8094 119.3970 57.2341 29.4600 175.4267 66 V 4.1802 7.5187 119.6848 62.2065 31.9409 175.4550 67 R 4.4690 8.6904 128.3952 58.3683 31.1136 176.3245 68 S 4.8907 7.6811 111.0085 57.4972 66.2062 173.6253 69 T 5.1698 8.3420 110.3089 60.1199 72.1133 173.2660 70 L 4.5335 8.7639 124.9331 54.0388 44.6131 175.7562 71 T 4.6356 8.1363 124.1630 62.4003 71.2109 173.7518 *73 I 3.9576 8.0754 121.5520 61.8454 38.1604 175.9068 74 I 4.0817 8.2055 128.2742 60.6939 38.3210 175.9712 75 V 3.8178 8.3407 126.6851 62.1842 32.4579 175.1503 76 E 4.0935 8.8672 127.8011 58.5522 29.6216 177.7419 77 G 4.0017 9.3915 112.2442 45.1765 0.0000 173.0983 78 K 4.6236 7.6480 117.4672 54.5059 32.4533 177.4389 79 S 4.3764 7.6185 112.3050 57.1411 64.9824 172.5293 80 L 4.6518 8.4720 129.3431 53.0238 44.3830 175.3041 81 V 4.3159 8.3052 125.2966 60.8666 33.2707 175.2348 82 K 4.1784 8.6574 125.5914 56.7753 31.9933 176.8495 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 8.12 4.43 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 8.41 5.01 0.00 3.80 3.69 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 4 A 9.66 4.89 1.21 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 0.00 0.00 0.00 5 I 8.27 4.84 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 0.72 0.94 0.00 0.00 6 V 8.78 4.51 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 1.04 0.00 0.00 0.96 0.00 0.00 7 L 8.71 4.78 0.00 1.13 0.80 0.12 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 0.00 0.00 0.00 0.00 8 I 9.06 5.03 1.91 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 1.23 0.90 0.93 0.00 0.00 9 N 9.05 5.63 0.00 2.68 2.72 0.00 0.00 6.43 6.58 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 10 T 8.97 5.05 4.36 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 1.24 0.00 0.00 11 D 8.87 4.61 0.00 2.61 2.65 0.00 0.00 0.00 0.00 0.00 0.00 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 8.45 4.16 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 8.83 3.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.05 3.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.99 4.07 0.00 2.17 2.23 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 2.33 2.28 0.00 16 D 8.04 4.36 0.00 2.72 2.77 0.00 0.00 0.00 0.00 0.00 0.00 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 8.15 4.00 0.00 2.18 2.02 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 2.42 2.39 0.00 18 V 7.83 3.62 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 1.01 0.00 0.00 1.06 0.00 0.00 19 F 8.55 4.11 0.00 3.24 3.29 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 20 E 8.21 3.91 0.00 2.04 2.02 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 2.81 2.59 0.00 21 R 7.90 4.04 0.00 1.96 1.95 0.00 3.28 0.00 0.00 3.16 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 1.80 0.00 22 L 7.69 3.99 0.00 1.62 1.67 0.93 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 23 K 7.47 3.78 0.00 1.17 1.68 0.00 1.71 0.00 0.00 1.72 0.00 0.00 3.11 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.33 1.31 7.81 24 S 7.28 4.38 0.00 3.94 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 *26 S 7.64 4.43 0.00 3.99 4.16 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 27 E 7.64 3.96 0.00 1.16 1.12 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 1.66 1.81 0.00 28 V 6.99 4.49 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.79 0.00 0.00 1.09 0.00 0.00 29 T 8.61 4.34 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 1.15 0.00 0.00 30 E 7.89 4.91 0.00 1.89 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 0.00 2.30 2.30 0.00 31 V 7.76 4.87 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 0.30 0.00 0.00 0.94 0.00 0.00 32 H 9.46 5.15 0.00 3.13 3.20 0.00 5.80 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 8.36 4.38 1.82 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 0.68 0.00 0.00 0.71 0.00 0.00 34 V 8.48 4.53 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 0.77 0.00 0.00 1.08 0.00 0.00 35 Y 8.66 4.27 0.00 3.01 2.86 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 36 G 8.77 3.81 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 0.00 0.00 0.00 37 V 8.23 3.39 1.82 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 0.34 0.00 0.00 0.10 0.00 0.00 38 Y 6.80 4.93 0.00 3.12 2.92 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 0.00 0.00 0.00 39 D 8.91 4.85 0.00 2.80 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 40 I 7.61 5.16 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 0.73 1.09 0.00 0.00 41 V 8.97 4.80 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 1.09 0.00 0.00 0.97 0.00 0.00 42 V 8.76 4.95 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 0.70 0.00 0.00 0.98 0.00 0.00 43 K 8.84 4.89 0.00 1.84 1.65 0.00 1.57 0.00 0.00 1.68 0.00 0.00 2.80 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.34 1.36 7.81 44 V 8.72 4.88 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 0.87 0.00 0.00 1.10 0.00 0.00 45 E 9.25 5.14 0.00 2.01 1.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.21 0.00 46 A 8.76 4.87 1.21 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 0.00 0.00 0.00 47 D 8.76 4.68 0.00 2.65 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 4.33 0.00 3.93 3.18 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 0.00 0.00 0.00 0.00 *50 D 8.95 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 8.00 4.10 0.00 1.95 1.85 0.00 1.66 0.00 0.00 1.56 0.00 0.00 2.94 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.46 1.44 7.81 52 L 8.04 3.97 0.00 1.78 1.68 0.98 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 53 K 8.18 3.82 0.00 1.92 2.02 0.00 1.67 0.00 0.00 1.75 0.00 0.00 2.98 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.53 1.60 7.81 54 D 8.28 4.30 0.00 2.92 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 8.42 4.13 0.00 3.24 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 56 V 8.18 3.41 2.16 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 1.05 0.00 0.00 1.08 0.00 0.00 57 T 7.86 3.83 4.35 0.00 0.00 0.00 0.00 0.00 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 8.32 4.65 0.00 2.88 2.84 0.00 0.00 7.00 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 59 T 7.46 4.21 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 0.94 0.00 0.00 60 I 7.55 3.45 1.79 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 0.98 -0.24 0.83 0.00 0.00 61 R 7.96 4.12 0.00 1.99 1.94 0.00 3.10 0.00 0.00 3.28 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.61 0.00 62 K 7.44 4.45 0.00 1.83 1.77 0.00 1.67 0.00 0.00 1.68 0.00 0.00 2.95 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.34 1.53 7.81 63 L 7.62 4.16 0.00 1.82 1.55 0.85 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 64 P 0.00 4.35 0.00 2.03 2.00 0.00 3.73 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 2.02 2.11 0.00 65 K 8.81 4.55 0.00 2.01 1.98 0.00 2.05 0.00 0.00 1.71 0.00 0.00 2.86 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.40 1.37 7.81 66 V 7.52 4.18 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 0.71 0.00 0.00 0.97 0.00 0.00 67 R 8.69 4.47 0.00 2.00 2.12 0.00 3.35 0.00 0.00 3.28 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.57 0.00 68 S 7.68 4.89 0.00 3.92 3.92 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 0.00 0.00 0.00 69 T 8.34 5.17 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 1.19 0.00 0.00 70 L 8.76 4.53 0.00 1.70 1.41 0.94 0.62 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 71 T 8.14 4.64 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 8.08 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 8.21 4.08 1.87 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 1.11 0.47 0.91 0.00 0.00 75 V 8.34 3.82 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 8.87 4.09 0.00 1.99 1.91 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 2.32 2.33 0.00 77 G 9.39 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 78 K 7.65 4.62 0.00 1.71 1.73 0.00 1.73 0.00 0.00 1.63 0.00 0.00 2.76 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.35 1.47 7.81 79 S 7.62 4.38 0.00 3.77 3.70 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 80 L 8.47 4.65 0.00 1.56 1.48 0.92 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 81 V 8.31 4.32 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 8.66 4.18 0.00 1.79 1.70 0.00 1.83 0.00 0.00 1.75 0.00 0.00 3.01 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.44 1.43 7.81 * Residues marked with a * may have inaccurate shift predictions.