NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 A 4.4327 8.1233 122.4624 51.9268 20.7140 175.4825 3 S 5.0286 8.4725 117.6084 56.3888 67.1753 171.2973 4 A 4.9150 9.7247 125.1068 50.7502 23.5596 174.5572 5 I 4.7149 8.2980 120.2479 59.5732 39.4341 175.2738 6 V 4.4525 8.7815 127.8758 61.0862 33.7292 174.2735 7 L 4.7916 8.7181 129.0631 53.9198 43.0195 175.7395 8 I 4.9624 8.8473 125.2134 59.5284 40.4055 174.2546 9 N 5.5719 9.0286 123.8299 51.8325 40.9486 174.4991 10 T 4.9985 8.6614 113.6761 59.8403 71.5431 174.1587 11 D 4.5326 9.1338 122.1935 54.3099 42.1267 176.4582 12 A 4.0366 8.6181 124.8266 54.4245 18.4848 178.0796 13 G 3.9468 8.7641 111.0244 45.6807 0.0000 174.5431 14 G 3.9614 8.1414 105.9529 44.6086 0.0000 175.3077 15 E 4.0066 8.0655 120.5950 59.8307 29.4050 178.8894 16 D 4.3988 8.0270 119.1609 56.9560 41.0586 178.4452 17 E 4.0046 8.1244 118.7919 59.3604 29.5026 179.2880 18 V 3.6001 8.0300 118.4119 65.8406 31.6250 177.6274 19 F 4.0895 8.3533 120.3886 61.5818 39.0168 177.0313 20 E 3.8969 8.1317 116.5795 59.4420 29.3832 179.2072 21 R 4.0473 7.9160 117.8974 59.3451 29.9081 179.1879 22 L 3.9433 7.9518 118.2447 57.3786 41.6441 179.3512 23 K 3.9967 7.5431 118.1523 58.4006 33.8647 178.0363 24 S 4.3465 7.0259 116.4836 56.6084 60.2035 173.4775 *26 S 4.4233 7.8329 121.5378 59.0452 65.2068 176.6407 27 E 3.9791 7.5375 119.2358 57.6268 30.3278 176.7853 28 V 4.4213 6.9592 119.3398 62.4005 30.9746 175.7760 29 T 4.4566 8.6229 119.4737 62.8329 69.9551 174.7350 30 E 4.8984 7.8841 119.0857 55.3547 32.8546 174.4839 31 V 5.0621 7.9130 120.0869 61.0074 34.5751 173.4900 32 H 5.0970 9.2655 120.2588 54.4839 33.3719 172.9401 33 V 4.4834 8.3390 122.5340 62.6273 32.5196 175.3752 34 V 4.5349 8.1357 118.1012 59.8670 35.8449 174.6626 35 Y 4.3270 8.7140 121.0300 57.6112 38.1976 175.7404 36 G 3.7972 8.6989 109.7239 44.4350 0.0000 174.3422 37 V 3.5657 8.2009 119.1761 63.7219 31.6527 175.5781 38 Y 4.9996 6.8920 114.2659 56.5539 40.4364 174.6540 39 D 4.9153 8.9618 120.3799 55.3592 43.6704 176.8334 40 I 5.2639 7.6664 117.0895 59.4357 42.1102 174.5110 41 V 4.9057 9.0139 125.8936 61.0486 34.0572 174.6146 42 V 5.0220 8.7133 127.0437 59.7758 34.7681 174.1892 43 K 4.9337 8.7329 124.8730 54.9268 34.3154 174.9177 44 V 4.9035 8.7794 127.2023 61.0953 34.6303 173.9192 45 E 5.1150 9.2444 126.7085 54.6530 32.0371 174.7862 46 A 4.8217 8.7095 126.0502 49.7657 22.2524 176.8150 47 D 4.6248 8.7575 119.0066 57.1691 42.4912 176.7767 48 S 4.3299 7.0796 116.7400 58.0930 67.6499 175.8983 *50 D 4.5775 9.0012 117.2339 54.1834 42.3900 177.5120 51 K 4.0488 8.3066 118.6722 58.9631 31.8515 179.1854 52 L 3.9946 8.0768 120.8990 58.0621 41.9736 178.8779 53 K 3.9020 8.0448 118.9521 59.7664 32.2141 178.0653 54 D 4.3108 8.3158 118.2209 57.0881 41.0568 178.0202 55 F 4.2150 8.3194 121.4198 61.0217 39.3671 177.3177 56 V 3.4268 8.2465 118.2863 66.3937 31.1320 178.2303 57 T 3.8269 7.9316 113.9936 66.5045 68.5846 175.6223 58 N 4.6110 7.9585 115.0088 53.9742 39.3590 175.3874 59 T 4.2245 6.9912 113.4723 65.1058 70.8497 176.6366 60 I 3.4217 7.5992 121.4562 64.7843 37.2954 178.6539 61 R 4.1407 8.0214 115.8376 57.1882 29.7786 177.3147 62 K 4.4544 7.3972 116.1216 55.7554 33.2982 176.5456 63 L 4.1107 7.6566 121.0163 53.6709 42.1033 174.9761 64 P 4.3644 0.0000 0.0000 64.1325 31.8362 176.9633 65 K 4.4574 8.7820 119.2139 57.0153 29.7536 175.7589 66 V 3.9988 7.4534 119.4864 62.6152 31.5819 175.1949 67 R 4.4745 8.8165 128.8589 58.3070 31.0618 176.3051 68 S 4.8914 7.6947 111.1423 57.4829 66.3287 173.2179 69 T 5.2172 8.3181 109.8927 60.1115 72.2823 173.2449 70 L 4.5173 8.8317 124.1723 54.2250 44.8525 175.7717 71 T 4.3975 8.1612 125.0868 62.2217 70.9440 173.6055 *73 I 3.9742 8.0220 121.8784 61.8674 38.0544 176.0099 74 I 4.0079 8.1717 128.4142 60.9160 38.1818 176.0958 75 V 3.8450 8.3258 126.5035 62.2082 32.4797 175.2557 76 E 4.1737 8.7812 128.3271 58.0691 29.7342 177.5709 77 G 4.0197 9.4047 111.5667 45.4199 0.0000 173.1112 78 K 4.6975 7.8347 118.0329 55.0276 32.9163 176.8899 79 S 4.5452 7.7891 111.8021 56.7271 65.6248 172.4758 80 L 4.5847 8.4031 128.5184 53.3282 44.7693 174.9402 81 V 4.2959 8.2936 125.4301 60.8516 33.0454 175.2941 82 K 4.1797 8.6393 125.6611 56.7824 31.9717 176.8963 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 1.24 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 3 S 8.47 5.03 0.00 3.81 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 9.72 4.91 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 8.30 4.71 1.84 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 1.22 0.95 0.89 0.00 0.00 6 V 8.78 4.45 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 1.00 0.00 0.00 0.96 0.00 0.00 7 L 8.72 4.79 0.00 1.13 0.83 0.09 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 8 I 8.85 4.96 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 9.03 5.57 0.00 2.69 2.73 0.00 0.00 6.44 6.50 0.00 0.00 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 8.66 5.00 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 1.24 0.00 0.00 11 D 9.13 4.53 0.00 2.59 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 8.62 4.04 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 8.76 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 8.14 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 15 E 8.07 4.01 0.00 2.16 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 2.29 0.00 16 D 8.03 4.40 0.00 2.72 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 17 E 8.12 4.00 0.00 2.15 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 2.38 0.00 18 V 8.03 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 1.10 0.00 0.00 1.03 0.00 0.00 19 F 8.35 4.09 0.00 3.30 3.35 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 0.00 20 E 8.13 3.90 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 2.76 2.59 0.00 21 R 7.92 4.05 0.00 2.01 1.96 0.00 3.28 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 1.84 1.81 0.00 22 L 7.95 3.94 0.00 1.60 1.67 0.93 1.18 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 7.54 4.00 0.00 1.52 1.50 0.00 1.45 0.00 0.00 1.43 0.00 0.00 3.14 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.41 1.31 7.81 24 S 7.03 4.35 0.00 4.08 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 *26 S 7.83 4.42 0.00 3.98 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 0.00 27 E 7.54 3.98 0.00 1.16 1.19 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 0.00 1.75 1.84 0.00 28 V 6.96 4.42 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 0.76 0.00 0.00 1.12 0.00 0.00 29 T 8.62 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 1.29 0.00 0.00 30 E 7.88 4.90 0.00 2.01 2.04 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 2.29 2.36 0.00 31 V 7.91 5.06 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 0.35 0.00 0.00 0.92 0.00 0.00 32 H 9.27 5.10 0.00 3.11 3.20 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 8.34 4.48 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 0.62 0.00 0.00 0.72 0.00 0.00 34 V 8.14 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 0.76 0.00 0.00 1.04 0.00 0.00 35 Y 8.71 4.33 0.00 2.98 2.85 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 36 G 8.70 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 37 V 8.20 3.57 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.61 0.00 0.00 38 Y 6.89 5.00 0.00 3.01 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 8.96 4.92 0.00 2.76 2.68 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 40 I 7.67 5.26 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 1.33 0.90 1.03 0.00 0.00 41 V 9.01 4.91 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 1.02 0.00 0.00 0.96 0.00 0.00 42 V 8.71 5.02 2.11 0.00 0.00 0.00 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 1.00 0.00 0.00 43 K 8.73 4.93 0.00 1.89 1.70 0.00 1.58 0.00 0.00 1.78 0.00 0.00 2.81 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.35 1.51 7.81 44 V 8.78 4.90 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 0.93 0.00 0.00 1.11 0.00 0.00 45 E 9.24 5.11 0.00 1.82 1.76 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 2.18 2.18 0.00 46 A 8.71 4.82 1.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 4.62 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 7.08 4.33 0.00 4.10 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 4.58 0.00 2.76 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 8.31 4.05 0.00 1.89 1.85 0.00 1.66 0.00 0.00 1.56 0.00 0.00 2.94 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.46 1.45 7.81 52 L 8.08 3.99 0.00 1.78 1.68 0.99 0.43 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 3.90 0.00 1.92 1.96 0.00 1.67 0.00 0.00 1.75 0.00 0.00 2.99 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.52 1.57 7.81 54 D 8.32 4.31 0.00 2.95 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 55 F 8.32 4.22 0.00 3.23 3.19 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 0.00 0.00 0.00 0.00 56 V 8.25 3.43 2.21 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 1.04 0.00 0.00 1.07 0.00 0.00 57 T 7.93 3.83 4.30 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 1.19 0.00 0.00 58 N 7.96 4.61 0.00 2.98 2.84 0.00 0.00 7.02 7.10 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 6.99 4.22 3.61 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 1.03 0.00 0.00 60 I 7.60 3.42 1.79 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 0.98 -0.31 0.83 0.00 0.00 61 R 8.02 4.14 0.00 1.97 1.93 0.00 3.09 0.00 0.00 3.29 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.62 0.00 62 K 7.40 4.45 0.00 1.85 1.77 0.00 1.84 0.00 0.00 1.68 0.00 0.00 2.94 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.34 1.50 7.81 63 L 7.66 4.11 0.00 1.79 1.56 0.86 1.02 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 4.36 0.00 2.03 1.99 0.00 3.74 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 4.46 0.00 2.01 1.99 0.00 2.01 0.00 0.00 1.71 0.00 0.00 2.93 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.40 1.37 7.81 66 V 7.45 4.00 2.20 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 0.70 0.00 0.00 0.95 0.00 0.00 67 R 8.82 4.47 0.00 2.02 2.12 0.00 3.34 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 1.60 1.57 0.00 68 S 7.69 4.89 0.00 3.92 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 8.32 5.22 4.22 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 1.19 0.00 0.00 70 L 8.83 4.52 0.00 1.67 1.39 0.96 0.83 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 8.16 4.40 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 8.02 3.97 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 8.17 4.01 1.99 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 0.46 0.91 0.00 0.00 75 V 8.33 3.84 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 4.17 0.00 1.99 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 2.31 2.31 0.00 77 G 9.40 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 0.00 0.00 0.00 0.00 78 K 7.83 4.70 0.00 1.70 1.74 0.00 1.70 0.00 0.00 1.63 0.00 0.00 2.75 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.36 1.48 7.81 79 S 7.79 4.55 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 8.40 4.58 0.00 1.55 1.46 0.92 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 81 V 8.29 4.30 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 8.64 4.18 0.00 1.79 1.71 0.00 1.83 0.00 0.00 1.75 0.00 0.00 3.03 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.