NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 S 4.2322 8.3344 116.7893 58.4289 64.8258 172.9489 5 L 3.6264 7.9502 116.0276 53.9353 39.2347 172.7192 6 K 4.5774 8.6089 114.9454 56.9229 33.7386 177.4193 7 K 4.2902 7.8317 119.7304 56.4614 33.4758 175.9436 8 G 3.9567 9.5944 109.8464 44.6636 0.0000 171.3386 9 V 4.4603 8.2070 116.3979 64.9848 31.8711 175.2499 10 F 4.0906 8.6755 108.8644 57.0630 37.6558 175.4659 11 V 3.4120 8.2967 126.5496 61.5750 31.5278 175.8012 12 D 4.3388 8.6332 125.3081 54.7340 41.5457 177.5591 13 D 4.3637 8.8564 123.9679 57.2290 38.5635 178.5147 14 H 4.2153 7.6955 117.1293 58.5510 28.5541 177.1981 15 L 4.0516 7.8711 119.7853 56.6272 41.9778 178.7315 16 L 4.0074 7.8941 118.5657 58.0036 41.5922 178.7394 17 E 3.8548 7.8711 118.4121 59.3744 29.0643 178.5242 18 K 4.2964 7.6852 117.6308 57.2202 32.3475 177.6857 19 V 4.0145 8.1374 117.9031 62.1637 32.1776 176.4660 20 L 4.4734 8.1757 119.3016 56.9279 43.1834 178.0832 21 E 3.7841 8.2834 118.7002 59.2396 29.3477 178.7796 22 L 4.5562 7.5196 116.3514 55.0972 42.1044 177.2146 23 N 4.8261 8.6194 116.5836 53.2034 40.0889 175.3307 24 A 4.2131 7.1776 122.1351 51.9930 16.9569 177.6533 25 K 3.8631 8.4515 117.4651 55.0888 29.9991 176.0100 26 G 4.0123 7.9078 106.9862 45.4965 0.0000 171.7998 27 E 4.4924 7.9076 121.4659 55.4597 33.5297 180.6911 28 K 4.5977 7.6132 128.0504 56.5199 34.0207 178.8543 29 R 4.3370 8.1108 120.5734 57.1636 29.6472 175.3637 30 L 4.0524 7.8365 121.8007 56.6960 40.9654 176.7314 31 I 4.4587 7.3923 127.5555 59.1811 38.1114 175.1643 32 K 4.2516 7.1733 126.3046 56.0153 28.9105 177.7555 33 T 4.0269 7.2386 118.8891 61.9001 69.3125 175.0549 34 W 5.0130 8.6584 120.7154 56.4311 30.1627 176.8326 35 S 4.7934 8.4409 115.8808 57.4159 61.6097 175.7742 36 R 4.2302 7.7828 118.4963 59.5534 30.1636 178.9691 37 R 4.4414 7.5180 111.2972 56.7686 29.3755 175.6271 38 S 4.4122 7.7071 114.6934 56.7901 67.3280 173.0758 39 T 3.9010 7.1658 117.8538 62.9089 68.8415 175.1437 40 I 3.7159 8.2418 128.2487 61.7971 37.5315 175.9132 41 V 4.1502 8.1815 126.6250 60.3411 33.0634 173.5889 42 P 4.2958 0.0000 0.0000 63.6740 31.8458 176.9413 43 E 3.8916 8.6932 121.3405 57.1111 30.0759 174.7331 44 M 4.1413 7.7974 120.0839 54.0705 30.7507 174.8847 45 V 4.0866 7.1299 113.6502 60.7198 34.5824 176.4460 46 G 4.1890 7.6923 112.9393 46.7227 0.0000 175.1833 47 H 4.4072 7.5890 116.4816 55.3185 26.2163 175.0210 48 T 4.6548 7.4090 109.1202 61.6518 69.3246 174.4613 49 I 4.3642 7.8457 125.1874 59.0180 39.8454 175.6392 50 A 4.9157 7.9113 128.0193 49.4970 17.1550 177.0464 51 V 3.7340 7.5077 122.4611 63.0837 33.4057 175.0418 52 Y 4.8553 7.9519 126.0547 57.2245 38.7805 175.1382 53 N 4.5639 8.1500 123.9217 52.9935 38.1416 176.1496 54 G 3.6616 6.4572 106.5704 45.2130 0.0000 172.9529 55 K 4.3208 6.8982 117.3267 56.0906 35.2394 174.8450 56 Q 4.7791 8.5801 115.7924 53.9890 32.6615 173.8841 57 H 4.6457 8.7460 117.7072 56.6958 29.0173 175.3638 58 V 4.0072 9.0147 119.1076 59.1604 32.4035 175.5735 59 P 5.0088 0.0000 0.0000 62.5896 28.4571 176.6726 60 V 3.7160 7.8786 122.4399 63.6433 33.4436 176.7089 61 Y 4.2059 8.8020 126.0712 58.1007 39.5812 174.6161 62 I 2.8555 8.6694 123.2549 60.1620 38.9736 170.6030 63 T 4.8852 7.5149 125.0605 60.4440 69.6877 172.9445 64 E 4.3531 8.6330 116.2785 58.2439 30.9111 176.7182 65 N 4.3081 8.4725 116.3596 56.3578 38.5864 175.0314 66 M 4.5467 7.9105 117.8970 55.2572 30.4749 174.6788 67 V 4.4949 7.8274 124.5936 62.9769 38.7558 174.9250 68 G 3.9077 8.2163 113.1210 48.8805 0.0000 173.4254 69 H 4.5024 7.9576 115.9232 55.9200 29.6309 175.5060 70 K 4.9563 7.6772 120.7231 55.2509 34.1477 176.2519 71 L 4.6658 8.4439 117.3172 56.5639 42.6527 178.4717 72 G 3.8237 8.0606 105.9526 47.1744 0.0000 174.1975 73 E 4.0051 7.8743 118.1041 57.4859 29.8838 177.0486 74 F 4.8712 7.5982 115.4678 57.0204 39.9431 175.9593 75 A 4.6941 7.5444 121.4355 49.4205 18.6603 175.6172 76 P 4.1583 0.0000 0.0000 63.1362 31.6904 177.3392 77 T 4.2500 8.4421 113.1883 63.1271 69.2620 174.8675 78 R 4.2572 7.7484 121.1530 55.1951 31.0369 176.1337 79 T 4.3001 8.3217 120.1730 64.0463 67.7547 173.1131 80 Y 5.6057 8.3848 135.0000 58.7398 41.0845 173.7527 *81 R 4.1530 8.0880 122.3262 56.0105 30.2085 178.5238 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 4 S 8.33 4.23 0.00 3.87 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 5 L 7.95 3.63 0.00 1.73 2.00 1.16 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 6 K 8.61 4.58 0.00 1.91 1.88 0.00 1.61 0.00 0.00 1.70 0.00 0.00 2.79 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.40 1.40 7.81 7 K 7.83 4.29 0.00 1.66 1.75 0.00 1.56 0.00 0.00 1.72 0.00 0.00 3.09 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.37 1.43 7.81 8 G 9.59 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 9 V 8.21 4.46 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 0.97 0.00 0.00 0.96 0.00 0.00 10 F 8.68 4.09 0.00 3.32 3.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 V 8.30 3.41 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 0.63 0.00 0.00 0.84 0.00 0.00 12 D 8.63 4.34 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 13 D 8.86 4.36 0.00 2.90 2.90 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 14 H 7.70 4.22 0.00 3.19 3.41 0.00 5.60 0.00 0.00 0.00 0.00 6.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 L 7.87 4.05 0.00 1.70 1.70 0.97 0.54 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 16 L 7.89 4.01 0.00 1.85 1.71 0.95 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00 17 E 7.87 3.85 0.00 2.14 2.24 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 2.34 2.37 0.00 18 K 7.69 4.30 0.00 1.93 1.92 0.00 1.57 0.00 0.00 1.71 0.00 0.00 3.16 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.41 1.49 7.81 19 V 8.14 4.01 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.84 0.00 0.00 0.91 0.00 0.00 20 L 8.18 4.47 0.00 1.77 1.70 0.92 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 21 E 8.28 3.78 0.00 2.02 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 2.34 2.64 0.00 22 L 7.52 4.56 0.00 1.76 1.70 0.91 0.53 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 23 N 8.62 4.83 0.00 3.04 2.87 0.00 0.00 7.10 7.59 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 24 A 7.18 4.21 1.36 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 0.00 0.00 0.00 25 K 8.45 3.86 0.00 2.26 2.06 0.00 1.90 0.00 0.00 1.71 0.00 0.00 3.00 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.31 1.42 7.81 26 G 7.91 4.01 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 0.00 0.00 0.00 27 E 7.91 4.49 0.00 1.90 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 2.19 2.34 0.00 28 K 7.61 4.60 0.00 1.71 1.76 0.00 1.76 0.00 0.00 1.73 0.00 0.00 3.01 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.37 1.34 7.81 29 R 8.11 4.34 0.00 1.93 1.83 0.00 3.05 0.00 0.00 3.11 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.63 0.00 30 L 7.84 4.05 0.00 1.60 1.65 0.92 0.98 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 31 I 7.39 4.46 1.83 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 0.96 0.94 0.00 0.00 32 K 7.17 4.25 0.00 1.22 0.74 0.00 1.77 0.00 0.00 1.60 0.00 0.00 2.63 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.23 1.27 7.81 33 T 7.24 4.03 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 1.22 0.00 0.00 34 W 8.66 5.01 0.00 3.33 2.94 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 35 S 8.44 4.79 0.00 4.03 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 36 R 7.78 4.23 0.00 2.18 2.34 0.00 3.22 0.00 0.00 3.49 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.70 0.00 37 R 7.52 4.44 0.00 2.07 2.18 0.00 3.25 0.00 0.00 3.31 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.75 0.00 38 S 7.71 4.41 0.00 3.60 3.52 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.17 3.90 4.01 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 1.19 0.00 0.00 40 I 8.24 3.72 2.50 0.00 0.00 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.61 0.91 0.00 0.00 41 V 8.18 4.15 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 0.77 0.00 0.00 0.96 0.00 0.00 42 P 0.00 4.30 0.00 2.19 1.96 0.00 3.70 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.06 0.00 43 E 8.69 3.89 0.00 2.07 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 2.13 2.19 0.00 44 M 7.80 4.14 0.00 1.88 1.88 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.38 2.44 0.00 45 V 7.13 4.09 2.05 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 0.73 0.00 0.00 0.89 0.00 0.00 46 G 7.69 4.19 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 0.00 0.00 0.00 47 H 7.59 4.41 0.00 3.16 3.22 0.00 5.74 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 48 T 7.41 4.65 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 1.32 0.00 0.00 49 I 7.85 4.36 1.84 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 1.22 0.87 0.00 0.00 50 A 7.91 4.92 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 51 V 7.51 3.73 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 0.96 0.00 0.00 0.98 0.00 0.00 52 Y 7.95 4.86 0.00 2.90 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 53 N 8.15 4.56 0.00 2.89 2.95 0.00 0.00 6.63 7.03 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 54 G 6.46 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 0.00 0.00 0.00 55 K 6.90 4.32 0.00 1.57 1.52 0.00 1.70 0.00 0.00 1.72 0.00 0.00 3.05 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.27 1.36 7.81 56 Q 8.58 4.78 0.00 2.07 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.63 6.73 0.00 0.00 0.00 0.00 0.00 2.18 2.25 0.00 57 H 8.75 4.65 0.00 3.03 3.28 0.00 5.69 0.00 0.00 0.00 0.00 6.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 V 9.01 4.01 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 0.90 0.00 0.00 1.04 0.00 0.00 59 P 0.00 5.01 0.00 2.08 2.10 0.00 3.77 0.00 0.00 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.97 0.00 60 V 7.88 3.72 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 0.81 0.00 0.00 61 Y 8.80 4.21 0.00 3.00 2.51 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 0.00 62 I 8.67 2.86 1.57 0.00 0.00 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.62 0.32 0.00 0.00 63 T 7.51 4.89 4.39 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 1.31 0.00 0.00 64 E 8.63 4.35 0.00 2.11 2.05 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 2.22 2.33 0.00 65 N 8.47 4.31 0.00 2.76 3.02 0.00 0.00 6.93 7.66 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 66 M 7.91 4.55 0.00 1.97 1.69 0.00 0.00 0.00 0.00 0.00 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.43 2.39 0.00 67 V 7.83 4.49 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 0.75 0.00 0.00 0.98 0.00 0.00 68 G 8.22 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 0.00 0.00 0.00 69 H 7.96 4.50 0.00 3.50 3.26 0.00 5.61 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 70 K 7.68 4.96 0.00 1.62 2.04 0.00 1.75 0.00 0.00 1.60 0.00 0.00 3.21 0.00 0.00 3.25 0.00 0.00 0.00 0.00 1.52 1.67 7.81 71 L 8.44 4.67 0.00 1.91 1.78 0.99 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 72 G 8.06 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 73 E 7.87 4.01 0.00 1.23 1.31 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 2.13 2.19 0.00 74 F 7.60 4.87 0.00 3.05 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 75 A 7.54 4.69 1.30 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 0.00 0.00 76 P 0.00 4.16 0.00 2.18 2.13 0.00 3.80 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.01 0.00 77 T 8.44 4.25 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 1.27 0.00 0.00 78 R 7.75 4.26 0.00 1.85 1.95 0.00 3.22 0.00 0.00 3.26 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.65 0.00 79 T 8.32 4.30 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 1.24 0.00 0.00 80 Y 8.38 5.61 0.00 2.84 2.95 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 *81 R 8.09 4.15 0.00 1.62 1.73 0.00 3.28 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.69 0.00 * Residues marked with a * may have inaccurate shift predictions.