NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 13 S 4.4027 8.3344 115.4136 58.1478 64.2479 172.5374 14 V 4.0247 8.2990 125.0207 60.2514 32.8210 171.1239 15 E 4.8749 9.2402 128.0906 54.3309 32.7940 175.2300 16 S 4.4996 9.4301 122.0391 58.6401 64.6235 173.0852 17 S 5.3207 8.2522 116.6362 56.7308 66.1700 173.3477 18 W 5.4447 9.7019 122.7687 55.0799 33.3694 174.4976 19 R 5.3313 9.0622 120.5410 54.8876 34.0277 173.9663 20 Y 5.6214 8.5940 117.2495 56.0907 42.0249 173.6304 21 I 4.9535 8.4519 121.9216 59.6633 39.1503 176.0328 22 D 4.8446 9.1994 128.0829 52.5223 40.7221 177.0433 23 T 4.0427 8.3408 108.1587 64.0078 68.8949 175.0675 24 Q 4.2036 8.4632 120.3199 55.7343 28.9253 176.5514 25 G 3.8445 8.1543 106.4177 45.4335 0.0000 173.4418 26 Q 4.2146 7.9421 120.9916 55.4579 30.6470 174.4692 27 I 4.6746 8.0929 126.3810 60.5052 38.4734 174.7112 28 H 4.6062 8.7725 124.6848 54.8525 31.8709 173.0470 29 G 2.8347 8.1072 105.9056 42.8430 0.0000 171.4439 30 P 4.4666 0.0000 0.0000 62.7127 32.0746 175.3928 31 F 5.4308 9.1109 120.4171 55.7274 42.2148 175.2448 32 T 4.7036 8.7564 112.2509 62.0601 69.3049 174.3452 33 T 4.0108 8.6527 119.8571 66.7218 68.9455 174.7527 34 Q 4.0881 8.2374 123.2823 56.5139 27.5834 176.2184 *37 S 4.6724 7.8875 117.2994 58.4094 64.9035 175.2890 38 Q 3.9951 8.0773 119.0041 59.0822 28.4175 179.4265 39 W 4.3407 7.7759 119.0880 59.7321 28.9566 177.5836 40 Y 3.9366 8.1708 118.9960 61.1103 38.1125 178.3799 41 I 3.9331 8.3522 119.7118 64.2402 37.2723 178.4642 42 G 3.7880 8.2036 105.9960 45.7667 0.0000 174.2228 43 G 3.5639 7.8160 108.7180 46.3270 0.0000 174.1199 44 Y 4.1337 7.3178 118.6128 58.4160 38.5076 175.9992 45 F 4.9416 7.6115 118.3375 55.8622 40.5189 175.3772 46 A 4.3772 8.4415 128.4668 51.2844 19.5190 178.4610 47 S 4.2553 8.6193 115.4902 61.1360 63.2139 176.2956 48 T 4.2172 7.7930 109.6054 62.8243 69.2711 174.3836 49 L 4.0506 7.8445 126.5571 55.4112 43.2950 175.9096 50 Q 4.8639 8.8778 126.1701 55.8693 30.0119 175.1582 51 I 5.4520 9.2598 117.5904 59.4354 41.9188 174.3092 52 S 4.7907 9.0512 116.4413 56.8406 66.1300 172.6337 53 R 3.5117 8.2634 127.4721 55.2301 31.1167 175.0525 54 L 4.1806 8.0789 127.5986 53.3621 42.1828 178.9515 55 G 4.1421 9.1293 115.4782 45.2605 0.0000 174.1732 56 S 4.2588 7.6168 113.3056 60.4419 64.1622 174.6266 57 T 4.6862 7.3236 108.6167 58.8918 71.6992 171.3807 58 P 4.5434 0.0000 0.0000 62.7759 32.0075 175.7328 59 E 4.8881 8.1367 116.1638 55.7840 31.8365 175.3581 60 T 4.2913 8.5810 110.3019 62.2801 69.6889 176.5098 61 L 3.8400 8.1480 124.2058 56.0473 43.0314 176.2925 62 G 3.8236 9.8293 105.5078 45.9744 0.0000 173.0739 63 I 4.5301 9.0205 108.3803 59.6558 39.9479 175.7197 64 N 4.1591 8.5196 119.0637 55.5578 38.6622 174.5030 65 D 4.3194 9.0699 121.1484 54.8211 39.4600 173.0757 66 I 4.3069 7.1544 111.8217 59.6170 39.7698 175.0465 67 F 5.1744 8.6545 122.4559 56.1190 40.2015 175.2381 68 I 4.9633 8.6059 116.9534 58.8520 41.4858 175.3606 69 T 4.5264 8.4595 113.1073 61.2858 69.5452 175.0633 70 L 4.0147 8.7149 125.6013 58.5147 42.0859 179.4244 71 G 3.8117 8.4146 104.9233 47.8372 0.0000 174.8798 72 E 4.3577 7.8273 121.9742 57.9582 29.6984 178.6689 73 L 3.9151 7.8219 117.3585 56.3662 41.4951 178.4018 *75 T 4.3564 7.8780 109.6041 61.2170 70.6794 176.2166 76 K 4.1332 7.9832 120.4420 59.1587 32.6336 178.4627 77 L 4.1298 8.0410 118.5033 55.8746 41.6637 179.1986 78 E 3.9660 8.1694 111.3510 56.7009 28.6414 174.2631 79 K 4.4170 7.5840 117.2774 55.4208 35.6220 173.9096 80 Y 4.8749 7.8326 122.7086 55.2475 40.3819 173.4367 81 D 4.5459 8.0808 119.9827 54.5132 42.0369 177.0670 82 T 4.6342 7.4971 111.8157 62.5559 71.3444 174.9258 83 D 3.5187 7.4102 118.7987 50.2257 42.7530 174.7021 84 P 4.0487 0.0000 0.0000 65.7515 31.2438 178.9716 85 F 3.9531 7.0594 117.0884 60.7845 38.9403 177.5831 86 T 4.0591 8.5191 115.5245 66.8556 68.2132 176.9131 87 T 3.9039 7.7708 117.4261 66.5915 68.4950 176.0520 88 F 4.2391 8.5868 122.7279 61.8673 39.4833 176.8575 89 D 4.3372 8.4453 117.7076 57.1717 40.4152 178.9074 90 K 3.9424 8.0552 119.0868 59.5640 32.4066 178.4503 91 L 4.2105 8.1378 117.4570 56.1200 42.1957 177.1445 92 H 4.7101 8.4432 112.9089 53.8975 30.6853 173.9645 93 V 3.7348 7.0094 123.6162 62.8242 31.2453 175.2505 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 13 S 8.33 4.40 0.00 4.00 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 14 V 8.30 4.02 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 0.78 0.00 0.00 0.93 0.00 0.00 15 E 9.24 4.87 0.00 2.00 1.85 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 2.33 2.41 0.00 16 S 9.43 4.50 0.00 4.14 3.22 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 17 S 8.25 5.32 0.00 3.65 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 18 W 9.70 5.44 0.00 3.24 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 19 R 9.06 5.33 0.00 1.81 1.95 0.00 3.16 0.00 0.00 3.16 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.48 0.00 20 Y 8.59 5.62 0.00 3.20 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 21 I 8.45 4.95 1.73 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.15 0.80 0.00 0.00 22 D 9.20 4.84 0.00 2.97 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 23 T 8.34 4.04 4.25 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 1.23 0.00 0.00 24 Q 8.46 4.20 0.00 2.17 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 5.96 0.00 0.00 0.00 0.00 0.00 2.37 2.45 0.00 25 G 8.15 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 0.00 0.00 0.00 26 Q 7.94 4.21 0.00 2.11 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.53 6.89 0.00 0.00 0.00 0.00 0.00 2.12 2.27 0.00 27 I 8.09 4.67 1.80 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 0.61 0.95 0.00 0.00 28 H 8.77 4.61 0.00 1.75 3.08 0.00 5.59 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 G 8.11 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 0.00 0.00 0.00 30 P 0.00 4.47 0.00 2.14 1.98 0.00 3.55 0.00 0.00 3.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.91 0.00 31 F 9.11 5.43 0.00 3.26 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 32 T 8.76 4.70 4.51 0.00 0.00 0.00 0.00 0.00 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 33 T 8.65 4.01 4.47 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 1.51 0.00 0.00 34 Q 8.24 4.09 0.00 2.14 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.99 6.39 0.00 0.00 0.00 0.00 0.00 2.28 2.27 0.00 *37 S 7.89 4.67 0.00 4.06 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 0.00 38 Q 8.08 4.00 0.00 1.80 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.59 6.58 0.00 0.00 0.00 0.00 0.00 2.31 2.42 0.00 39 W 7.78 4.34 0.00 3.07 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 0.00 0.00 0.00 40 Y 8.17 3.94 0.00 3.59 3.34 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 0.00 41 I 8.35 3.93 1.95 0.00 0.00 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 1.62 0.98 0.96 0.00 0.00 42 G 8.20 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 0.00 0.00 0.00 43 G 7.82 3.56 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 0.00 0.00 0.00 44 Y 7.32 4.13 0.00 2.57 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 45 F 7.61 4.94 0.00 2.99 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 46 A 8.44 4.38 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 47 S 8.62 4.26 0.00 4.04 4.18 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 48 T 7.79 4.22 4.25 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 1.22 0.00 0.00 49 L 7.84 4.05 0.00 1.81 1.69 0.96 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 50 Q 8.88 4.86 0.00 2.06 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.51 0.00 0.00 0.00 0.00 0.00 2.50 2.38 0.00 51 I 9.26 5.45 2.18 0.00 0.00 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.88 0.93 0.00 0.00 52 S 9.05 4.79 0.00 2.72 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 53 R 8.26 3.51 0.00 0.88 1.22 0.00 3.34 0.00 0.00 3.02 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.50 0.00 54 L 8.08 4.18 0.00 1.50 1.46 0.83 0.93 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 55 G 9.13 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 0.00 0.00 0.00 0.00 56 S 7.62 4.26 0.00 3.95 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 57 T 7.32 4.69 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 1.20 0.00 0.00 58 P 0.00 4.54 0.00 2.05 2.02 0.00 3.69 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.06 0.00 59 E 8.14 4.89 0.00 2.09 1.89 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 2.49 2.44 0.00 60 T 8.58 4.29 4.29 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 1.21 0.00 0.00 61 L 8.15 3.84 0.00 1.42 2.09 0.94 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 62 G 9.83 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 0.00 0.00 0.00 63 I 9.02 4.53 1.77 0.00 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.49 0.90 0.00 0.00 64 N 8.52 4.16 0.00 2.74 2.78 0.00 0.00 7.11 8.08 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 65 D 9.07 4.32 0.00 2.73 2.63 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 66 I 7.15 4.31 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 1.29 0.54 0.94 0.00 0.00 67 F 8.65 5.17 0.00 2.99 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.61 4.96 2.01 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 1.32 1.39 0.98 0.00 0.00 69 T 8.46 4.53 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 1.27 0.00 0.00 70 L 8.71 4.01 0.00 1.73 1.93 0.71 1.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 71 G 8.41 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 72 E 7.83 4.36 0.00 2.11 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 0.00 2.33 2.19 0.00 73 L 7.82 3.92 0.00 1.79 1.75 0.90 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 *75 T 7.88 4.36 4.27 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 1.27 0.00 0.00 76 K 7.98 4.13 0.00 2.05 1.95 0.00 1.72 0.00 0.00 1.73 0.00 0.00 3.13 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.50 1.56 7.81 77 L 8.04 4.13 0.00 1.81 1.96 1.01 1.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 0.00 0.00 0.00 0.00 0.00 0.00 78 E 8.17 3.97 0.00 2.20 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 0.00 2.32 2.47 0.00 79 K 7.58 4.42 0.00 1.69 1.62 0.00 1.71 0.00 0.00 1.72 0.00 0.00 2.94 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.29 1.24 7.81 80 Y 7.83 4.87 0.00 2.89 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 81 D 8.08 4.55 0.00 2.72 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 82 T 7.50 4.63 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 1.27 0.00 0.00 83 D 7.41 3.52 0.00 2.23 2.57 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 84 P 0.00 4.05 0.00 1.56 1.88 0.00 2.20 0.00 0.00 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.51 1.21 0.00 85 F 7.06 3.95 0.00 3.06 2.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 T 8.52 4.06 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 1.27 0.00 0.00 87 T 7.77 3.90 4.44 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 88 F 8.59 4.24 0.00 3.43 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 89 D 8.45 4.34 0.00 3.16 2.82 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 90 K 8.06 3.94 0.00 1.76 2.14 0.00 1.67 0.00 0.00 1.71 0.00 0.00 3.12 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.46 1.51 7.81 91 L 8.14 4.21 0.00 1.57 1.45 0.93 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 92 H 8.44 4.71 0.00 2.23 2.92 0.00 5.61 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 93 V 7.01 3.73 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 0.71 0.00 0.00 0.85 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.