NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 I 4.1567 8.0249 121.4486 61.2764 38.5982 173.6294 2 Q 4.7311 8.5444 119.5290 54.1823 31.0945 174.0184 3 R 4.7504 9.0990 123.5690 54.5766 33.3604 175.0476 4 T 4.8779 8.7848 118.3053 60.0390 68.4355 172.3866 5 P 4.8381 0.0000 0.0000 62.9098 32.4174 175.9451 6 K 4.4419 9.3803 122.8698 56.1083 33.6866 175.8472 7 I 5.1237 8.3435 123.7135 59.6628 40.3190 174.8401 8 Q 4.8187 9.3948 125.1809 54.0928 32.3760 174.3876 9 V 5.0791 8.6020 123.6697 61.4744 33.8110 173.8857 10 Y 5.3491 8.4387 124.8681 56.7725 41.7397 173.1019 11 S 5.1070 8.9452 114.0602 56.5132 65.1027 174.2948 12 R 4.1316 8.9364 122.3527 59.2352 30.1857 176.4090 13 H 5.1034 8.3079 113.1263 52.6403 32.0771 171.7380 14 P 4.2961 0.0000 0.0000 62.8266 31.5363 176.5391 15 A 4.1662 8.9718 128.5836 53.2577 19.0791 177.3348 *16 E 4.5053 8.5496 117.3799 53.8630 32.7676 172.7052 17 N 4.7604 8.8608 122.8013 54.5808 38.7415 175.6073 18 G 3.9506 9.2246 115.2192 45.4117 0.0000 173.7433 19 K 4.5250 7.4366 120.8845 52.3386 33.7146 181.6379 20 S 4.3089 8.3361 117.9483 58.1814 63.1835 172.6453 21 N 5.1003 8.8366 124.4007 52.7471 43.0186 172.0448 22 F 5.2378 8.9542 116.0925 55.6965 43.0906 173.9482 23 L 4.1034 8.8645 125.9331 53.5818 43.3344 174.7998 24 N 5.3804 8.8449 123.9374 51.5435 41.8370 173.2674 25 C 5.0307 9.4552 122.1025 55.1812 47.8301 171.9686 26 Y 5.4596 9.4886 129.6824 56.7656 40.0375 174.3833 27 V 5.0327 8.7625 120.8089 59.7365 34.5476 175.2234 28 S 5.1742 8.3690 118.3333 58.2374 66.8572 174.9809 29 G 4.1851 8.9467 106.7921 46.6042 0.0000 173.1167 30 F 5.3477 7.3856 114.2824 55.7318 41.1655 174.1356 31 H 5.2405 9.0065 118.4759 54.8173 33.7540 172.0521 32 P 4.8809 0.0000 0.0000 62.3212 32.4006 175.9664 33 S 3.9178 8.4802 113.1761 60.8579 63.2311 174.5580 34 D 4.3892 7.9386 121.0730 54.5239 40.8160 175.3323 35 I 4.6243 8.0100 123.4688 59.5612 41.5264 173.5915 36 E 4.4528 8.9807 129.0220 54.9841 30.9334 175.1250 37 V 4.5721 7.9756 124.3573 60.9030 34.1721 174.2876 38 D 4.9570 8.9620 127.0384 52.4366 44.9437 174.5231 39 L 5.0462 8.3625 121.3119 53.2354 44.2136 175.2898 40 L 5.2386 8.9986 123.4597 52.7494 45.1732 175.2633 41 K 4.4090 9.4449 124.8719 54.9470 34.8269 175.8858 42 N 4.1525 9.7604 126.7442 54.3512 36.7170 175.4451 43 G 3.9217 8.4474 103.9518 45.2347 0.0000 173.2133 44 E 4.5951 8.0946 121.2550 53.6037 31.7936 174.7855 45 R 4.5804 8.4335 126.4162 56.5417 30.7266 175.7710 46 I 4.1317 8.9425 128.4564 61.1873 37.8589 175.8735 47 E 4.2945 8.7864 125.9230 54.9072 31.1760 175.7749 48 K 3.7122 8.1233 117.2221 57.7169 29.1986 176.1276 49 V 4.2377 7.5183 117.1002 61.4988 33.3268 175.6399 50 E 4.6317 8.3831 127.3342 55.0639 32.0909 174.4753 51 H 5.2816 7.8537 115.7211 53.5258 31.8705 173.0394 52 S 4.5664 8.8944 115.1152 57.9500 64.0886 173.6161 53 D 4.4777 8.4810 120.4326 53.6294 41.2370 176.3126 54 L 4.0538 8.4613 125.5736 55.8615 42.7883 175.7541 55 S 4.8244 8.1813 119.9441 56.9581 66.5922 171.8069 56 F 5.2505 7.5521 113.8702 55.5694 40.7690 174.5048 57 S 4.6286 9.1413 117.2609 57.2604 64.0128 175.5908 58 K 3.5254 8.4538 120.4387 59.5572 31.6555 177.8071 59 D 4.4780 7.8259 115.8135 52.7966 39.3240 177.3205 60 W 3.6232 7.8601 118.6558 57.0683 27.9101 174.6796 61 S 4.4222 7.9159 114.1846 58.2313 63.8834 173.9340 62 F 4.9501 9.0179 121.5909 57.2087 40.4832 174.2255 63 Y 5.4506 8.2517 117.9620 55.9011 41.8413 173.9383 64 L 5.0935 9.7876 120.1415 53.4595 47.0870 174.5007 65 L 5.3119 9.5431 125.0326 53.8782 44.3461 174.4386 66 Y 5.2002 9.2279 124.7316 56.6253 40.1949 174.4764 67 Y 5.8835 8.7743 121.3160 55.6437 42.2975 173.7856 68 T 5.0334 8.4343 116.1554 61.4385 71.1423 173.0258 69 E 4.1730 8.6033 125.9053 56.3106 30.6665 175.1565 70 F 4.8424 8.9710 117.4678 55.5850 42.0811 173.3690 71 T 4.5024 8.1148 115.8917 60.8633 70.2910 172.4688 72 P 4.6921 0.0000 0.0000 62.8226 32.6395 176.0019 73 T 5.0697 8.6504 114.3465 60.1368 72.1778 174.4252 *74 E 4.0894 8.9891 120.0417 59.5559 30.0092 178.9892 75 K 4.2543 8.0970 119.5861 57.3074 32.1534 179.7565 76 D 4.7060 7.9508 119.5957 53.9865 41.3417 175.4269 77 E 4.9612 9.0703 123.4211 54.8226 32.3992 174.7772 78 Y 5.3649 8.9085 120.1357 56.6485 42.1437 174.1708 79 A 5.0809 8.7585 121.5543 51.4090 23.6866 174.1285 80 C 5.2929 9.2600 119.5720 54.7503 46.1084 172.5777 81 R 5.0215 9.1288 126.4610 54.5739 32.1981 174.3229 82 V 4.7592 8.8210 126.7999 61.0059 34.5313 173.6796 83 N 5.3215 9.0883 126.0058 52.3468 42.4021 172.3143 84 H 4.9878 8.5056 122.5237 54.8210 32.9517 174.4080 85 V 3.6512 8.3275 123.3506 65.0374 31.1443 177.7693 86 T 3.9971 8.0687 109.7778 63.2427 69.0276 173.4879 87 L 4.6604 7.9003 123.5870 52.9366 42.5136 176.8321 88 S 4.3378 8.6701 118.8114 60.0300 63.6212 174.3086 89 Q 4.5808 7.6054 118.8924 52.9692 32.0851 172.9956 90 P 4.4944 0.0000 0.0000 63.4464 32.2413 176.3889 91 K 4.4729 9.4361 128.4368 54.0153 33.4245 173.0107 92 I 4.7926 8.3471 126.6552 58.7904 38.8699 175.2668 93 V 4.4083 8.5183 127.3130 60.7891 33.6780 175.0341 94 K 4.5685 8.7538 127.6058 56.0166 33.0485 176.5071 95 W 4.6489 9.3172 134.9587 57.1205 31.5638 174.9298 96 D 4.5120 8.4873 126.7715 51.8971 42.4283 176.6768 97 R 3.6741 7.6847 123.2007 58.3786 29.6267 176.8607 98 D 4.7185 8.3082 117.5934 54.4125 41.1562 176.3421 99 M 4.3772 7.9438 125.0865 55.4949 32.6545 175.2516 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 I 8.02 4.16 1.89 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 1.41 1.08 0.93 0.00 0.00 2 Q 8.54 4.73 0.00 2.03 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.43 6.67 0.00 0.00 0.00 0.00 0.00 2.31 2.50 0.00 3 R 9.10 4.75 0.00 1.88 2.08 0.00 3.17 0.00 0.00 3.13 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.60 0.00 4 T 8.78 4.88 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 1.25 0.00 0.00 5 P 0.00 4.84 0.00 2.00 1.72 0.00 3.75 0.00 0.00 3.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.69 0.00 6 K 9.38 4.44 0.00 1.81 1.80 0.00 1.72 0.00 0.00 1.65 0.00 0.00 2.75 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.44 1.29 7.81 7 I 8.34 5.12 1.92 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.88 0.95 0.00 0.00 8 Q 9.39 4.82 0.00 2.34 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 6.75 0.00 0.00 0.00 0.00 0.00 2.37 2.43 0.00 9 V 8.60 5.08 2.32 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 0.96 0.00 0.00 1.10 0.00 0.00 10 Y 8.44 5.35 0.00 3.23 3.14 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 11 S 8.95 5.11 0.00 4.23 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 12 R 8.94 4.13 0.00 1.86 2.24 0.00 3.15 0.00 0.00 3.03 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 1.46 0.00 13 H 8.31 5.10 0.00 3.26 3.20 0.00 5.73 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 14 P 0.00 4.30 0.00 2.10 2.09 0.00 3.80 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.17 0.00 15 A 8.97 4.17 1.59 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 0.00 0.00 0.00 *16 E 8.55 4.51 0.00 1.84 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 2.20 1.88 0.00 17 N 8.86 4.76 0.00 2.72 2.85 0.00 0.00 7.47 7.65 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 18 G 9.22 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 19 K 7.44 4.52 0.00 1.78 1.58 0.00 1.82 0.00 0.00 1.63 0.00 0.00 2.74 0.00 0.00 2.68 0.00 0.00 0.00 0.00 1.30 1.22 7.81 20 S 8.34 4.31 0.00 3.80 3.74 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.84 5.10 0.00 2.51 2.30 0.00 0.00 6.69 7.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 F 8.95 5.24 0.00 3.00 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 23 L 8.86 4.10 0.00 0.27 0.62 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 24 N 8.84 5.38 0.00 1.44 2.00 0.00 0.00 5.95 8.16 0.00 0.00 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 C 9.46 5.03 0.00 2.88 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 26 Y 9.49 5.46 0.00 3.42 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 27 V 8.76 5.03 1.97 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 0.60 0.00 0.00 1.18 0.00 0.00 28 S 8.37 5.17 0.00 3.81 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 29 G 8.95 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 30 F 7.39 5.35 0.00 3.13 3.17 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 0.00 0.00 0.00 0.00 31 H 9.01 5.24 0.00 3.31 3.24 0.00 5.58 0.00 0.00 0.00 0.00 6.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 P 0.00 4.88 0.00 2.13 2.15 0.00 3.93 0.00 0.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.00 0.00 33 S 8.48 3.92 0.00 3.27 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 34 D 7.94 4.39 0.00 2.63 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 35 I 8.01 4.62 1.50 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 0.67 0.84 0.00 0.00 36 E 8.98 4.45 0.00 1.99 1.77 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 2.20 2.18 0.00 37 V 7.98 4.57 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.00 0.00 0.47 0.00 0.00 38 D 8.96 4.96 0.00 2.49 2.43 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.36 5.05 0.00 1.56 1.52 0.84 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 40 L 9.00 5.24 0.00 1.54 1.52 0.91 0.23 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 41 K 9.44 4.41 0.00 1.70 1.58 0.00 1.91 0.00 0.00 1.66 0.00 0.00 2.83 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.12 0.79 7.81 42 N 9.76 4.15 0.00 2.75 2.78 0.00 0.00 7.19 7.36 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 43 G 8.45 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 0.00 0.00 0.00 44 E 8.09 4.60 0.00 1.91 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 2.18 2.18 0.00 45 R 8.43 4.58 0.00 1.84 1.82 0.00 3.26 0.00 0.00 3.21 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.64 0.00 46 I 8.94 4.13 1.93 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.77 0.92 0.00 0.00 47 E 8.79 4.29 0.00 2.11 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 2.27 1.90 0.00 48 K 8.12 3.71 0.00 1.89 1.85 0.00 1.72 0.00 0.00 1.63 0.00 0.00 2.96 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.34 1.40 7.81 49 V 7.52 4.24 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 0.93 0.00 0.00 0.98 0.00 0.00 50 E 8.38 4.63 0.00 1.16 1.37 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 2.12 2.08 0.00 51 H 7.85 5.28 0.00 2.38 1.85 0.00 5.53 0.00 0.00 0.00 0.00 6.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 S 8.89 4.57 0.00 3.97 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 53 D 8.48 4.48 0.00 2.69 2.64 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.46 4.05 0.00 1.64 1.61 0.81 0.59 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 S 8.18 4.82 0.00 3.78 2.96 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 56 F 7.55 5.25 0.00 2.80 2.37 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 0.00 57 S 9.14 4.63 0.00 3.93 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 58 K 8.45 3.53 0.00 1.61 1.69 0.00 1.74 0.00 0.00 1.76 0.00 0.00 3.04 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.29 1.32 7.81 59 D 7.83 4.48 0.00 2.77 2.71 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 0.00 0.00 0.00 0.00 60 W 7.86 3.62 0.00 3.27 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 61 S 7.92 4.42 0.00 4.02 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 62 F 9.02 4.95 0.00 1.86 2.43 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.25 5.45 0.00 3.09 2.96 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 64 L 9.79 5.09 0.00 1.91 1.74 1.18 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 65 L 9.54 5.31 0.00 1.99 1.72 1.08 0.82 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 66 Y 9.23 5.20 0.00 3.14 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 67 Y 8.77 5.88 0.00 3.03 3.07 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 68 T 8.43 5.03 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 1.06 0.00 0.00 69 E 8.60 4.17 0.00 1.80 1.71 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 0.00 2.23 1.88 0.00 70 F 8.97 4.84 0.00 2.85 2.75 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 0.00 0.00 0.00 71 T 8.11 4.50 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 1.16 0.00 0.00 72 P 0.00 4.69 0.00 2.10 2.24 0.00 3.33 0.00 0.00 2.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 1.04 0.00 73 T 8.65 5.07 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 1.26 0.00 0.00 *74 E 8.99 4.09 0.00 2.01 1.91 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 2.23 1.88 0.00 75 K 8.10 4.25 0.00 1.77 1.74 0.00 1.77 0.00 0.00 1.70 0.00 0.00 2.91 0.00 0.00 2.64 0.00 0.00 0.00 0.00 1.36 1.03 7.81 76 D 7.95 4.71 0.00 2.89 2.45 0.00 0.00 0.00 0.00 0.00 0.00 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 E 9.07 4.96 0.00 1.98 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 0.00 2.22 2.12 0.00 78 Y 8.91 5.36 0.00 3.06 2.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 A 8.76 5.08 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 80 C 9.26 5.29 0.00 2.98 2.93 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 81 R 9.13 5.02 0.00 1.81 1.69 0.00 3.05 0.00 0.00 3.07 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.49 0.00 82 V 8.82 4.76 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 0.72 0.00 0.00 0.82 0.00 0.00 83 N 9.09 5.32 0.00 2.69 2.52 0.00 0.00 6.28 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 84 H 8.51 4.99 0.00 3.06 3.01 0.00 5.75 0.00 0.00 0.00 0.00 6.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 V 8.33 3.65 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 0.70 0.00 0.00 0.91 0.00 0.00 86 T 8.07 4.00 4.31 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 1.35 0.00 0.00 87 L 7.90 4.66 0.00 1.74 1.86 0.89 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 88 S 8.67 4.34 0.00 3.97 4.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 7.61 4.58 0.00 2.00 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.94 0.00 0.00 0.00 0.00 0.00 2.24 2.28 0.00 90 P 0.00 4.49 0.00 1.91 1.96 0.00 3.65 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.23 0.00 91 K 9.44 4.47 0.00 1.40 1.69 0.00 1.79 0.00 0.00 1.65 0.00 0.00 2.76 0.00 0.00 2.69 0.00 0.00 0.00 0.00 1.31 1.28 7.81 92 I 8.35 4.79 1.88 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 1.23 0.88 0.93 0.00 0.00 93 V 8.52 4.41 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 1.15 0.00 0.00 0.97 0.00 0.00 94 K 8.75 4.57 0.00 1.74 1.80 0.00 1.79 0.00 0.00 1.63 0.00 0.00 2.85 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.50 1.48 7.81 95 W 9.32 4.65 0.00 3.26 3.44 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 0.00 96 D 8.49 4.51 0.00 2.60 2.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 R 7.68 3.67 0.00 1.82 1.11 0.00 2.98 0.00 0.00 3.17 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 1.47 0.00 98 D 8.31 4.72 0.00 2.75 2.70 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 99 M 7.94 4.38 0.00 2.01 1.93 0.00 0.00 0.00 0.00 0.00 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.65 2.44 0.00 * Residues marked with a * may have inaccurate shift predictions.