NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 A 4.4332 8.1233 122.4625 51.9271 20.7801 175.4827 3 S 5.0478 8.3941 117.1055 56.4647 67.2056 171.2497 4 A 4.8810 9.4564 124.3647 50.9740 23.5047 174.6111 5 I 4.7753 8.2859 120.2803 59.5257 39.5334 175.2665 6 V 4.4775 8.9417 127.3813 61.0717 33.9452 174.2100 7 L 4.7304 9.0264 128.8356 53.8130 42.8574 175.5627 8 I 4.9357 9.0633 125.6498 59.5493 40.0568 174.4435 9 N 5.4910 9.2048 124.1593 51.8125 40.9808 174.3218 10 T 5.0292 8.7471 113.3873 59.5282 71.8704 173.8683 11 D 4.5514 8.8703 121.8919 54.4595 42.1112 176.6953 12 A 4.0963 8.5421 124.9611 54.0121 18.6868 178.1919 13 G 3.9561 8.7157 111.0096 45.6924 0.0000 174.7949 14 G 3.9336 8.1274 105.8835 44.8572 0.0000 175.4209 15 E 4.0164 8.0109 120.5404 59.6620 29.5249 178.8409 16 D 4.3603 8.0208 119.3148 56.9493 41.0502 178.2460 17 E 3.9620 8.1909 118.6160 59.6177 29.5900 179.4615 18 V 3.6023 7.9803 118.1329 65.8024 31.5479 177.5902 19 F 4.0943 8.4610 120.5019 61.6482 39.0150 177.1191 20 E 3.9216 8.1251 116.5293 59.2157 29.2730 179.2808 21 R 4.0473 7.6942 117.3908 59.3214 30.6119 178.8181 22 L 4.1513 7.9494 119.0091 57.4264 41.3755 179.5343 23 K 3.9146 7.6003 118.2898 58.6670 33.5143 177.8238 24 S 4.3665 7.0756 115.1402 56.5042 61.5380 173.4748 *26 S 4.4160 7.8670 120.8826 59.0033 65.1424 175.9885 27 E 3.9930 7.5585 119.3814 57.5982 30.3460 176.6641 28 V 4.4007 7.5511 119.7319 62.3458 31.1143 175.5258 29 T 4.4636 8.7215 119.7605 62.9172 69.9593 174.8037 30 E 4.9042 7.8963 118.9853 55.1502 33.0562 174.5122 31 V 4.9952 7.9012 119.9846 60.9515 34.5888 173.4911 32 H 5.1019 9.4090 120.6888 54.1413 33.0948 172.7468 33 V 4.3245 8.3484 123.0080 62.7316 32.1801 175.4492 34 V 4.5441 8.4443 119.9997 59.5979 35.4132 175.0549 35 Y 4.2544 8.4923 120.9777 58.0869 38.1789 175.1538 36 G 3.8265 8.7083 109.2246 44.4541 0.0000 174.5682 37 V 3.6123 8.2487 119.1026 63.3872 31.8188 175.4032 38 Y 5.0166 6.9248 114.4660 56.4837 40.7785 174.6723 39 D 5.0333 9.0845 120.5749 55.3984 43.7260 176.8874 40 I 5.1758 7.6637 117.3179 59.4663 41.9401 174.4921 41 V 4.8655 8.9264 125.6776 61.2290 34.3174 174.6932 42 V 4.9345 8.7885 120.1966 59.4517 35.8333 174.2027 43 K 4.9381 9.0125 125.8147 54.7465 34.5471 174.9185 44 V 4.8311 8.8024 127.2188 61.0910 34.5045 173.8829 45 E 5.0920 9.1961 126.6855 54.6133 31.2642 174.8649 46 A 4.7693 8.8609 126.0053 49.8720 22.3934 176.6735 47 D 4.5803 8.7587 118.4471 56.8065 42.4169 177.0036 48 S 4.2293 7.0514 117.3659 58.0410 67.5972 176.1744 *50 D 4.5630 8.9362 116.2262 54.1591 42.3672 177.6031 51 K 4.0609 8.1415 118.3793 59.0305 31.7956 179.2737 52 L 4.0077 8.2837 121.2402 58.0287 41.9877 178.8807 53 K 3.9200 8.0442 119.1027 59.6950 32.1007 178.0928 54 D 4.3086 8.3419 118.3324 57.0302 41.0590 178.0574 55 F 4.0740 8.4681 121.4665 61.1318 39.3714 177.3234 56 V 3.3905 8.1066 118.1392 66.3909 31.1676 178.2065 57 T 3.8610 7.8943 114.0627 66.1499 68.5210 175.9568 58 N 4.7197 8.2164 115.4966 54.2525 39.7435 175.4493 59 T 4.2535 7.3433 114.9598 64.6606 70.6306 176.1150 60 I 3.4524 7.3641 120.8922 64.7445 37.4322 178.4030 61 R 4.2838 7.9785 115.6632 56.6736 29.9356 177.1022 62 K 4.4668 7.5184 116.0340 55.7508 33.1283 176.5094 63 L 4.1099 7.6184 120.4564 53.7667 42.0972 175.0166 64 P 4.3769 0.0000 0.0000 63.9851 31.8756 176.8545 65 K 4.4932 8.7842 119.3373 57.1719 29.5152 175.5853 66 V 4.1072 7.4394 119.4461 62.5321 31.9783 175.2393 67 R 4.5101 8.9109 128.4731 58.0652 30.9968 176.2379 68 S 4.9212 7.7641 111.4113 57.1766 66.6515 172.8553 69 T 5.1183 8.3783 109.9700 59.9642 72.1325 173.2226 70 L 4.5394 8.9045 125.3310 54.0671 44.6375 175.7086 71 T 4.5073 8.1559 124.3336 62.3343 71.2384 173.8534 *73 I 3.9614 8.0692 121.4646 61.9003 38.1555 175.8029 74 I 4.2046 8.0955 127.4537 60.3892 38.6030 175.8278 75 V 3.8552 8.2763 126.3640 62.0641 32.5425 175.1129 76 E 4.0697 8.8840 127.7025 58.6235 29.5614 177.7090 77 G 3.9911 9.4091 112.1455 45.2865 0.0000 172.9606 78 K 4.6462 7.7067 117.4012 54.4869 32.5785 177.3105 79 S 4.4286 7.6298 112.1213 57.0940 65.3044 172.5297 80 L 4.6619 8.4747 129.1028 53.0344 44.5108 175.3359 81 V 4.3091 8.2541 124.8925 60.7867 33.3762 175.1985 82 K 4.1816 8.6781 125.6902 56.7832 31.9442 176.9907 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 8.39 5.05 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 9.46 4.88 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 8.29 4.78 1.85 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 1.22 0.95 0.89 0.00 0.00 6 V 8.94 4.48 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 1.01 0.00 0.00 0.96 0.00 0.00 7 L 9.03 4.73 0.00 1.08 0.72 0.22 0.36 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 4.94 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 0.77 0.93 0.00 0.00 9 N 9.20 5.49 0.00 2.67 2.73 0.00 0.00 6.39 7.71 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 10 T 8.75 5.03 4.37 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 1.24 0.00 0.00 11 D 8.87 4.55 0.00 2.60 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 12 A 8.54 4.10 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 8.72 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 0.00 0.00 0.00 14 G 8.13 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 8.01 4.02 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 8.02 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 8.19 3.96 0.00 2.19 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 2.40 0.00 18 V 7.98 3.60 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 1.03 0.00 0.00 19 F 8.46 4.09 0.00 3.26 3.30 0.00 0.00 0.00 0.00 0.00 0.00 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 8.13 3.92 0.00 2.19 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 2.79 2.58 0.00 21 R 7.69 4.05 0.00 1.97 1.97 0.00 3.32 0.00 0.00 3.22 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.81 0.00 22 L 7.95 4.15 0.00 1.70 1.66 0.96 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 23 K 7.60 3.91 0.00 1.65 1.30 0.00 1.70 0.00 0.00 1.69 0.00 0.00 3.01 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.33 1.31 7.81 24 S 7.08 4.37 0.00 4.05 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 *26 S 7.87 4.42 0.00 3.97 4.03 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 0.00 0.00 0.00 27 E 7.56 3.99 0.00 1.16 1.13 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 1.72 1.82 0.00 28 V 7.55 4.40 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 0.80 0.00 0.00 1.07 0.00 0.00 29 T 8.72 4.46 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 1.28 0.00 0.00 30 E 7.90 4.90 0.00 1.98 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 2.28 2.35 0.00 31 V 7.90 5.00 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 0.33 0.00 0.00 0.93 0.00 0.00 32 H 9.41 5.10 0.00 3.15 3.21 0.00 5.80 0.00 0.00 0.00 0.00 6.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 V 8.35 4.32 1.80 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 0.62 0.00 0.00 0.74 0.00 0.00 34 V 8.44 4.54 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 1.04 0.00 0.00 35 Y 8.49 4.25 0.00 3.00 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 8.71 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.25 3.61 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 0.18 0.00 0.00 0.66 0.00 0.00 38 Y 6.92 5.02 0.00 3.02 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 39 D 9.08 5.03 0.00 2.76 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 7.66 5.18 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 0.81 1.04 0.00 0.00 41 V 8.93 4.87 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 1.09 0.00 0.00 0.97 0.00 0.00 42 V 8.79 4.93 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 0.64 0.00 0.00 0.99 0.00 0.00 43 K 9.01 4.94 0.00 1.82 1.65 0.00 1.57 0.00 0.00 1.58 0.00 0.00 2.81 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.33 1.50 7.81 44 V 8.80 4.83 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 0.93 0.00 0.00 1.07 0.00 0.00 45 E 9.20 5.09 0.00 1.82 1.75 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 2.17 2.18 0.00 46 A 8.86 4.77 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 0.00 0.00 0.00 0.00 0.00 47 D 8.76 4.58 0.00 2.66 2.72 0.00 0.00 0.00 0.00 0.00 0.00 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 7.05 4.23 0.00 4.09 3.32 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 *50 D 8.94 4.56 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 8.14 4.06 0.00 1.94 1.86 0.00 1.66 0.00 0.00 1.56 0.00 0.00 2.95 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.47 1.45 7.81 52 L 8.28 4.01 0.00 1.76 1.68 0.99 0.70 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 53 K 8.04 3.92 0.00 1.92 1.98 0.00 1.66 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 1.57 7.81 54 D 8.34 4.31 0.00 2.95 2.83 0.00 0.00 0.00 0.00 0.00 0.00 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 8.47 4.07 0.00 3.27 3.21 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 56 V 8.11 3.39 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 1.04 0.00 0.00 1.06 0.00 0.00 57 T 7.89 3.86 4.32 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 1.19 0.00 0.00 58 N 8.22 4.72 0.00 2.74 2.82 0.00 0.00 6.95 8.10 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 59 T 7.34 4.25 3.60 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 1.05 0.00 0.00 60 I 7.36 3.45 1.79 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.22 0.83 0.00 0.00 61 R 7.98 4.28 0.00 1.95 1.92 0.00 3.09 0.00 0.00 3.28 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.61 0.00 62 K 7.52 4.47 0.00 1.84 1.76 0.00 1.67 0.00 0.00 1.68 0.00 0.00 2.97 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.33 1.51 7.81 63 L 7.62 4.11 0.00 1.83 1.56 0.87 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 64 P 0.00 4.38 0.00 2.03 1.98 0.00 3.73 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 2.02 2.10 0.00 65 K 8.78 4.49 0.00 2.01 1.98 0.00 2.01 0.00 0.00 1.71 0.00 0.00 3.02 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.40 1.37 7.81 66 V 7.44 4.11 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 0.71 0.00 0.00 0.96 0.00 0.00 67 R 8.91 4.51 0.00 2.02 2.09 0.00 3.31 0.00 0.00 3.28 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.57 0.00 68 S 7.76 4.92 0.00 3.91 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 69 T 8.38 5.12 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 8.90 4.54 0.00 1.66 1.40 0.94 1.05 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 71 T 8.16 4.51 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 8.07 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 8.10 4.20 1.98 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 0.49 0.91 0.00 0.00 75 V 8.28 3.86 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 8.88 4.07 0.00 1.99 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 2.32 2.34 0.00 77 G 9.41 3.99 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 0.00 0.00 0.00 0.00 0.00 0.00 78 K 7.71 4.65 0.00 1.84 1.73 0.00 1.73 0.00 0.00 1.63 0.00 0.00 2.75 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.36 1.48 7.81 79 S 7.63 4.43 0.00 3.77 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 80 L 8.47 4.66 0.00 1.56 1.48 0.92 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 81 V 8.25 4.31 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 0.91 0.00 0.00 0.93 0.00 0.00 82 K 8.68 4.18 0.00 1.79 1.71 0.00 1.83 0.00 0.00 1.75 0.00 0.00 2.96 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.