NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 C 4.7968 8.4393 115.5793 55.7159 44.2575 172.2909 2 Y 4.7754 7.8577 116.8795 55.0798 40.6583 173.0840 3 H 4.9340 8.8325 117.4990 53.8900 33.3783 177.6773 4 G 4.0184 8.2550 110.1370 47.3698 0.0000 173.6005 5 N 5.0124 9.0733 122.2704 52.0910 37.5458 175.2411 6 G 4.0720 8.8863 106.3016 47.4046 0.0000 176.5077 7 Q 4.1548 8.2695 118.7501 58.3884 29.2764 178.0787 8 S 4.3604 8.0105 111.6232 59.4536 63.5419 173.6405 9 Y 4.1467 7.5520 121.9319 58.1225 38.6680 176.3260 10 R 4.4842 7.5186 129.5978 55.6020 30.6542 174.7934 11 G 3.6314 5.9730 104.1755 43.7396 0.0000 173.7186 12 T 3.0752 7.8644 106.9175 60.7925 69.3241 174.0826 13 F 4.7247 8.2226 124.5487 58.0746 40.9238 175.4992 14 S 5.0622 7.8366 122.9685 58.7483 63.6365 173.1468 15 T 5.0372 7.3071 116.5186 62.7898 71.4547 175.0138 16 T 4.6117 9.3369 118.5376 61.3565 69.9333 174.9731 17 V 3.8115 8.6222 120.5655 65.4548 31.3613 178.2213 18 T 4.1385 7.5849 113.9641 63.3023 67.6842 175.4298 19 G 3.9326 7.9818 108.1202 46.0091 0.0000 174.6367 20 R 4.3000 7.6155 118.4872 55.9962 31.8089 175.6586 21 T 4.6408 8.2295 117.9265 62.6262 70.3527 175.0193 22 C 4.7692 8.4414 123.9853 57.0711 39.2530 173.4804 23 Q 4.3578 9.4662 126.1871 55.4136 30.4829 175.2266 24 S 4.5534 8.4538 121.0779 57.9314 63.4510 175.5727 25 W 4.7425 8.6850 126.3219 59.6701 29.2314 177.9629 26 S 4.3251 8.3012 112.4510 61.0187 62.9394 174.9782 27 S 4.2769 7.7273 114.7271 58.2263 62.6156 173.4178 28 M 4.5613 8.5768 124.4632 55.3161 32.4480 175.2774 29 T 4.5543 7.8614 116.9095 61.0361 70.7366 172.6080 30 P 4.2711 0.0000 0.0000 64.6480 32.0591 175.8470 31 H 4.5394 8.4173 117.3183 54.0155 29.1423 174.7307 32 R 4.1487 8.6929 125.4416 55.4473 30.3948 174.9048 33 H 4.8444 8.3539 119.2424 54.9274 31.3793 172.8242 34 Q 4.5479 8.4657 116.2107 55.8617 30.2913 177.1471 35 R 4.0100 7.8087 120.7035 55.1476 28.6596 174.8366 *37 T 5.0216 7.7079 110.8016 60.2845 70.0540 174.1881 38 P 4.2538 0.0000 0.0000 65.9029 31.4309 178.5175 39 E 4.0666 8.2310 117.5768 58.6629 29.6558 177.3436 40 N 4.5738 7.6846 113.8240 54.3868 39.3116 174.9443 41 Y 4.6100 8.0663 115.6430 55.3024 38.2806 174.0448 42 P 4.5042 0.0000 0.0000 63.9523 32.0652 177.0610 43 N 4.9606 8.0210 114.6324 53.2489 38.8942 175.0383 44 D 4.5609 7.8689 117.9143 54.0820 41.9925 177.8753 45 G 3.9373 8.2162 106.9066 44.9470 0.0000 174.9925 46 L 3.3996 7.1998 121.2271 53.9836 41.0159 177.4529 47 T 4.2469 7.8935 115.0566 64.6400 70.7710 175.1380 48 M 3.0334 7.9205 125.2710 56.7755 31.6359 178.3062 49 N 4.8521 8.2939 123.5760 52.5205 37.9709 174.1915 50 Y 4.7611 7.2867 117.1943 59.0968 38.9836 175.6901 51 C 4.9379 9.2668 119.8643 57.2827 38.8986 173.4253 52 R 4.7774 8.6854 120.0526 54.3932 35.0288 174.1989 53 N 4.8647 7.8944 115.8450 51.9094 38.6859 173.2203 54 P 4.4242 0.0000 0.0000 64.2983 31.9186 176.9671 55 D 4.7948 7.8265 118.1652 52.8427 39.7033 175.3535 56 A 3.7375 8.3410 119.0978 53.9689 16.0720 178.4687 57 D 4.7087 8.8906 120.8126 55.7775 42.8215 175.5628 58 T 4.2545 9.0267 108.2778 62.2830 69.4020 174.1110 *60 G 3.3530 7.6292 108.7245 44.9130 0.0000 170.9112 61 P 4.6329 0.0000 0.0000 62.5313 31.8973 175.5946 62 W 5.6999 8.5459 124.2087 57.7303 31.7456 171.6793 63 C 4.1560 8.6523 112.9533 55.4191 43.1746 173.1978 64 F 5.1918 7.1917 118.6357 57.7229 39.8538 175.0152 65 T 4.7424 8.6218 119.7407 62.9442 69.9591 175.4754 66 M 4.3761 9.2990 123.8521 56.2871 32.6814 175.8739 67 D 4.6371 7.9156 120.7516 52.3052 41.3930 175.2306 68 P 4.4703 0.0000 0.0000 65.4819 31.5920 178.0100 69 S 4.2613 8.7027 114.0913 59.9208 63.0496 173.9996 70 I 4.2162 7.8896 121.3995 59.1692 37.7369 175.0883 71 R 3.9015 8.3663 126.7133 58.6063 30.1823 176.1844 72 W 5.4247 7.2401 112.3748 56.0541 31.4476 172.1411 73 E 3.8254 8.8444 117.0980 55.2180 34.0982 175.2475 74 Y 4.8225 8.0132 119.2520 58.6502 39.4935 175.5840 75 C 5.2914 8.6642 118.2496 54.7842 42.3321 174.8121 76 N 4.6056 8.5177 120.5136 53.7749 36.4998 173.0928 77 L 4.7244 7.2221 118.8382 52.9813 46.8624 177.2317 78 T 4.3697 7.9173 113.3093 60.1151 70.7157 172.9591 79 R 2.9737 8.4363 129.2258 55.9731 28.3221 176.7807 80 C 4.0448 8.0648 120.7732 56.5169 40.6107 173.7612 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 C 8.44 4.80 0.00 3.54 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 2 Y 7.86 4.78 0.00 3.14 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 3 H 8.83 4.93 0.00 3.25 3.27 0.00 5.76 0.00 0.00 0.00 0.00 6.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 G 8.26 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 5 N 9.07 5.01 0.00 3.14 2.98 0.00 0.00 5.87 7.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 G 8.89 4.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 8.27 4.15 0.00 2.11 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5.33 6.97 0.00 0.00 0.00 0.00 0.00 2.54 2.60 0.00 8 S 8.01 4.36 0.00 3.95 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 9 Y 7.55 4.15 0.00 3.15 2.98 0.00 0.00 0.00 0.00 0.00 0.00 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 R 7.52 4.48 0.00 1.78 1.66 0.00 3.29 0.00 0.00 3.19 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.61 0.00 11 G 5.97 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.86 3.08 3.58 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 0.80 0.00 0.00 13 F 8.22 4.72 0.00 3.16 3.05 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 0.00 0.00 0.00 14 S 7.84 5.06 0.00 3.88 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 0.00 15 T 7.31 5.04 4.11 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 0.00 0.00 0.00 1.26 0.00 0.00 16 T 9.34 4.61 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 1.29 0.00 0.00 17 V 8.62 3.81 2.14 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 0.73 0.00 0.00 0.98 0.00 0.00 18 T 7.58 4.14 4.59 0.00 0.00 0.00 0.00 0.00 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 19 G 7.98 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 20 R 7.62 4.30 0.00 1.96 1.84 0.00 3.10 0.00 0.00 3.40 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.60 0.00 21 T 8.23 4.64 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 1.23 0.00 0.00 22 C 8.44 4.77 0.00 2.94 2.98 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 9.47 4.36 0.00 2.05 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.41 7.01 0.00 0.00 0.00 0.00 0.00 2.31 2.47 0.00 24 S 8.45 4.55 0.00 3.92 3.79 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 25 W 8.69 4.74 0.00 3.28 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 26 S 8.30 4.33 0.00 4.02 4.05 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 0.00 0.00 0.00 27 S 7.73 4.28 0.00 3.83 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 28 M 8.58 4.56 0.00 2.06 2.04 0.00 0.00 0.00 0.00 0.00 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.47 0.00 29 T 7.86 4.55 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 1.18 0.00 0.00 30 P 0.00 4.27 0.00 1.93 2.08 0.00 3.99 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 2.05 0.00 31 H 8.42 4.54 0.00 3.12 3.30 0.00 5.85 0.00 0.00 0.00 0.00 6.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 R 8.69 4.15 0.00 1.75 1.82 0.00 3.04 0.00 0.00 3.92 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.55 0.00 33 H 8.35 4.84 0.00 3.00 2.53 0.00 5.54 0.00 0.00 0.00 0.00 6.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 Q 8.47 4.55 0.00 2.13 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.64 7.59 0.00 0.00 0.00 0.00 0.00 2.29 2.30 0.00 35 R 7.81 4.01 0.00 2.31 2.49 0.00 2.90 0.00 0.00 3.38 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.31 0.00 *37 T 7.71 5.02 4.50 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 0.00 0.00 0.00 1.21 0.00 0.00 38 P 0.00 4.25 0.00 2.24 2.56 0.00 3.78 0.00 0.00 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.05 0.00 39 E 8.23 4.07 0.00 1.98 2.06 0.00 0.00 0.00 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 2.40 0.00 40 N 7.68 4.57 0.00 3.17 2.68 0.00 0.00 6.78 7.34 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 41 Y 8.07 4.61 0.00 2.86 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 42 P 0.00 4.50 0.00 2.02 2.09 0.00 3.64 0.00 0.00 3.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 2.03 0.00 43 N 8.02 4.96 0.00 2.69 2.80 0.00 0.00 6.83 8.06 0.00 0.00 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 D 7.87 4.56 0.00 2.70 2.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 G 8.22 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 46 L 7.20 3.40 0.00 1.38 1.48 0.02 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 47 T 7.89 4.25 4.40 0.00 0.00 0.00 0.00 0.00 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 48 M 7.92 3.03 0.00 1.84 0.57 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.36 2.34 0.00 49 N 8.29 4.85 0.00 2.75 2.88 0.00 0.00 6.39 7.55 0.00 0.00 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 Y 7.29 4.76 0.00 3.17 3.12 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 51 C 9.27 4.94 0.00 3.17 3.11 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 0.00 0.00 0.00 0.00 52 R 8.69 4.78 0.00 1.32 1.53 0.00 3.21 0.00 0.00 3.28 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.42 0.00 53 N 7.89 4.86 0.00 2.76 2.83 0.00 0.00 6.62 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 54 P 0.00 4.42 0.00 1.88 1.69 0.00 3.28 0.00 0.00 3.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 1.17 0.00 55 D 7.83 4.79 0.00 2.69 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 56 A 8.34 3.74 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.89 4.71 0.00 2.86 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 58 T 9.03 4.25 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 1.25 0.00 0.00 *60 G 7.63 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 0.00 0.00 0.00 61 P 0.00 4.63 0.00 1.76 1.83 0.00 2.40 0.00 0.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 1.63 0.00 62 W 8.55 5.70 0.00 3.82 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 63 C 8.65 4.16 0.00 2.26 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 64 F 7.19 5.19 0.00 2.86 3.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 T 8.62 4.74 4.57 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 1.30 0.00 0.00 66 M 9.30 4.38 0.00 1.86 2.16 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.62 2.69 0.00 67 D 7.92 4.64 0.00 2.67 2.56 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.47 0.00 2.08 2.09 0.00 3.73 0.00 0.00 3.85 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 69 S 8.70 4.26 0.00 4.18 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 70 I 7.89 4.22 1.82 0.00 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.80 0.76 0.00 0.00 71 R 8.37 3.90 0.00 1.98 1.98 0.00 3.39 0.00 0.00 3.51 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.16 0.00 72 W 7.24 5.42 0.00 3.57 3.03 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 73 E 8.84 3.83 0.00 1.81 1.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 2.09 0.00 74 Y 8.01 4.82 0.00 3.00 2.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 C 8.66 5.29 0.00 3.01 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 76 N 8.52 4.61 0.00 3.08 3.10 0.00 0.00 6.93 7.89 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 77 L 7.22 4.72 0.00 1.50 1.47 0.48 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 78 T 7.92 4.37 4.14 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 1.10 0.00 0.00 79 R 8.44 2.97 0.00 1.45 1.57 0.00 3.32 0.00 0.00 3.00 7.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 1.47 0.00 80 C 8.06 4.04 0.00 2.53 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 * Residues marked with a * may have inaccurate shift predictions.