NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5070 8.1633 120.6152 55.2325 34.1578 174.2808 2 D 4.7235 8.6463 122.7757 53.8412 41.8267 170.9260 3 V 4.7060 9.4519 116.6328 59.5579 35.8693 174.2820 4 F 5.2919 8.9821 121.7424 55.7780 42.2698 174.4429 5 L 5.1872 9.1199 122.1365 53.3013 46.4253 175.4455 6 M 4.4761 8.9572 122.8505 53.7020 33.8871 175.2051 7 I 4.5410 8.5332 126.7542 60.4738 38.8855 175.4041 8 R 5.0760 9.1258 126.7481 54.2734 33.4039 174.7875 9 R 4.7829 8.5218 123.6993 56.1075 33.7854 174.7972 10 H 3.9698 9.8665 126.8282 57.6307 30.7021 175.7606 11 K 4.7085 9.2121 109.6409 56.2199 32.7716 175.0788 12 T 4.7473 8.2994 116.6561 62.0651 71.2703 173.2996 13 T 5.0163 8.6820 122.4094 61.8292 71.6149 173.3208 14 I 4.3630 8.7238 128.2783 59.8067 38.9712 175.0430 15 F 4.8913 8.9932 127.1703 57.0396 39.5201 175.0063 16 T 4.9511 8.8928 118.1813 60.6973 71.5667 171.6718 17 D 5.1322 8.4556 121.5775 51.9448 42.9825 174.3136 18 A 4.5052 8.2894 119.9637 51.3528 23.1993 174.9512 19 K 4.7337 8.6800 116.4873 54.8714 34.2571 178.3826 20 E 3.9416 8.9539 122.7400 59.5642 29.5406 179.2793 21 S 4.4778 7.8951 110.3581 58.8114 64.0169 174.5720 22 S 4.4648 8.2395 119.1264 58.2422 62.9259 174.1339 23 T 4.6281 8.4370 114.3140 60.9713 70.0183 175.5683 24 V 3.5699 8.6797 122.7283 66.2828 31.4519 178.1847 25 F 4.0395 8.2873 120.3026 61.4163 39.1692 176.9408 26 E 4.0213 8.1905 118.0846 59.3831 29.1999 179.3482 27 L 4.0147 7.6175 118.5663 57.7761 41.5887 179.7499 28 K 4.2052 7.6599 119.3681 58.6938 31.7499 179.7653 29 R 3.7459 7.4741 118.1436 59.0870 29.8588 178.7127 30 I 3.6448 7.4433 119.2629 64.6719 37.0769 178.5544 31 V 3.5998 7.7142 118.6900 65.9457 31.3204 177.5202 32 E 4.1293 8.0231 120.9129 58.7681 29.2134 179.1273 33 G 3.6353 8.2605 105.0196 47.2501 0.0000 175.2565 34 I 4.1383 7.2940 120.7141 63.2608 37.9071 177.4420 35 L 4.5192 8.5310 116.5071 53.2586 42.3324 176.4765 36 K 3.9413 8.1271 117.3648 57.5942 29.7281 175.6410 37 R 4.4479 7.6600 116.7906 53.3573 33.0069 174.0558 38 P 4.4078 0.0000 0.0000 61.6834 32.4630 175.3353 39 P 4.1466 0.0000 0.0000 65.8341 31.1759 178.1605 40 D 4.7087 8.1412 114.6836 54.9624 39.8149 176.1559 41 E 4.6562 8.5023 119.7330 56.3564 30.5943 175.1999 42 Q 5.4765 8.5620 119.2701 54.2383 32.8998 174.5743 43 R 4.4886 9.0902 121.3118 54.2554 33.6038 174.6655 44 L 5.2957 8.1448 122.0225 53.1936 44.9307 174.9247 45 Y 5.2093 8.9658 119.6051 56.0484 42.0738 174.4165 46 K 4.7403 8.7706 123.3493 55.1956 35.5249 175.8859 47 D 4.3953 9.5895 126.6109 55.8803 38.3943 173.5359 48 D 4.4323 8.3533 112.0960 55.0531 38.9746 173.7094 49 Q 4.7278 8.0268 118.6620 53.5821 31.0451 174.8423 50 L 3.8188 8.4845 125.1586 54.9812 42.8917 175.8001 51 L 4.5133 8.3335 126.7209 53.3470 43.2183 175.9470 52 D 4.3838 8.5845 124.0276 54.0512 41.9643 176.5924 53 D 4.4571 9.1778 126.1672 57.4662 41.0481 178.3055 54 G 3.8764 8.2562 105.3199 46.0239 0.0000 173.8671 55 K 4.4510 7.8337 120.7710 55.5466 33.1792 176.8725 56 T 4.5902 8.8812 113.5413 61.5968 70.7447 175.8293 57 L 4.3070 8.9852 123.1161 57.9559 41.6068 180.2393 58 G 3.8216 8.3709 105.8417 47.3315 0.0000 175.6749 59 E 4.0786 7.9379 119.4324 58.9391 29.5343 178.3795 60 C 4.4068 7.6398 114.3634 59.9817 28.5475 174.3677 61 G 3.6866 7.8891 109.3382 44.9639 0.0000 173.9149 62 F 4.5879 8.2778 120.0699 56.3352 38.3520 174.9526 63 T 5.1254 7.9770 115.1440 59.1237 71.6911 175.3495 64 S 4.2181 8.5933 117.0987 61.6812 62.7962 176.3260 65 Q 4.2547 7.6638 117.1695 57.6716 28.8254 176.7783 66 T 4.4191 7.8421 112.5510 63.8913 70.4821 174.5336 67 A 4.7824 8.2932 123.9998 50.0571 19.0556 174.7733 68 R 4.9999 7.7521 120.6314 53.2387 32.7764 176.1312 69 P 3.8424 0.0000 0.0000 65.7522 31.3381 178.3740 70 Q 4.0690 7.8882 115.2954 58.5339 29.1373 176.8629 71 A 4.7548 7.6005 119.9589 50.2315 19.7757 173.5173 72 P 4.9087 0.0000 0.0000 61.9790 33.2301 177.0786 73 A 4.6795 8.6369 122.3899 51.4661 20.6597 176.7519 74 T 4.7198 8.4977 117.2715 63.0016 70.0351 174.3881 75 V 4.5664 8.8310 125.9925 61.0286 34.2405 174.8689 76 G 4.2001 9.1096 115.6747 45.6944 0.0000 172.1181 77 L 5.2682 8.5215 124.5714 52.8243 44.7058 175.4046 78 A 4.9659 8.8845 127.5386 50.2504 21.9636 174.9393 79 F 5.7488 8.9839 120.3867 55.8871 41.9867 175.2023 80 R 3.7490 8.6705 122.5751 56.0358 29.5927 176.6158 81 A 4.0327 8.9349 130.3358 54.7792 19.0248 178.1227 *83 D 4.6342 8.0006 114.2487 54.1086 42.9414 175.5760 84 T 4.6325 7.2426 114.6702 61.3411 71.2310 173.3808 85 F 4.9455 8.7062 124.5195 57.0491 39.5570 175.4182 86 E 4.3385 8.6977 121.9312 56.1476 30.2086 176.7723 87 A 4.2007 8.4633 122.5296 51.2942 19.6229 177.1054 88 L 3.5824 8.2289 121.4785 55.8453 42.2193 176.1517 89 C 4.6993 8.6113 127.1538 57.8060 33.5231 172.2424 90 I 4.8744 8.1468 126.7713 59.3777 39.7781 174.7473 91 E 4.4556 8.7979 129.1120 54.2461 30.4160 174.4351 92 P 4.2231 0.0000 0.0000 62.1285 32.2725 176.0552 93 F 4.7447 7.8402 118.6163 57.0820 39.5709 175.4956 94 S 4.2676 8.5196 116.8249 58.4529 63.2340 173.9733 95 S 4.3397 8.4953 117.5814 56.8751 62.6588 172.2181 96 P 4.3232 0.0000 0.0000 62.2970 31.3994 174.2783 97 P 4.4715 0.0000 0.0000 62.6337 32.0803 174.8903 98 E 4.6262 8.2278 119.4498 54.4135 31.6356 175.1324 99 L 4.4104 8.1195 123.4395 53.3215 43.1092 175.4516 100 P 4.4570 0.0000 0.0000 63.1564 31.5717 175.6856 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 M 8.16 4.51 0.00 2.16 2.02 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.60 2.64 0.00 2 D 8.65 4.72 0.00 2.64 2.07 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 3 V 9.45 4.71 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 0.92 0.00 0.00 0.87 0.00 0.00 4 F 8.98 5.29 0.00 3.20 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 5 L 9.12 5.19 0.00 1.39 1.30 0.55 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 0.00 0.00 0.00 0.00 0.00 0.00 6 M 8.96 4.48 0.00 1.63 1.83 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 1.02 0.00 7 I 8.53 4.54 1.80 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.59 0.83 0.00 0.00 8 R 9.13 5.08 0.00 1.58 1.69 0.00 2.97 0.00 0.00 2.90 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.59 0.00 9 R 8.52 4.78 0.00 1.77 1.62 0.00 3.38 0.00 0.00 2.61 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.53 0.00 10 H 9.87 3.97 0.00 3.23 2.58 0.00 5.60 0.00 0.00 0.00 0.00 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 K 9.21 4.71 0.00 1.78 1.80 0.00 1.67 0.00 0.00 1.70 0.00 0.00 3.05 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.31 1.20 7.81 12 T 8.30 4.75 4.42 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 0.00 0.00 0.00 1.27 0.00 0.00 13 T 8.68 5.02 4.41 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 0.96 0.00 0.00 14 I 8.72 4.36 1.85 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 1.27 0.80 0.93 0.00 0.00 15 F 8.99 4.89 0.00 2.92 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 16 T 8.89 4.95 4.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.00 0.00 17 D 8.46 5.13 0.00 2.08 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 0.00 0.00 0.00 0.00 18 A 8.29 4.51 1.11 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 0.00 0.00 19 K 8.68 4.73 0.00 1.67 1.69 0.00 1.67 0.00 0.00 1.63 0.00 0.00 2.81 0.00 0.00 3.26 0.00 0.00 0.00 0.00 1.32 1.36 7.81 20 E 8.95 3.94 0.00 2.04 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 2.57 2.45 0.00 21 S 7.90 4.48 0.00 3.98 3.98 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 22 S 8.24 4.46 0.00 3.94 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 23 T 8.44 4.63 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 1.24 0.00 0.00 24 V 8.68 3.57 2.39 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 0.97 0.00 0.00 1.06 0.00 0.00 25 F 8.29 4.04 0.00 3.35 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 26 E 8.19 4.02 0.00 2.21 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 0.00 2.41 2.49 0.00 27 L 7.62 4.01 0.00 1.81 1.62 0.70 0.49 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 28 K 7.66 4.21 0.00 1.68 1.64 0.00 1.68 0.00 0.00 1.89 0.00 0.00 2.90 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.54 1.41 7.81 29 R 7.47 3.75 0.00 1.95 1.90 0.00 3.36 0.00 0.00 2.98 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 1.69 0.00 30 I 7.44 3.64 2.00 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 1.38 1.36 0.89 0.00 0.00 31 V 7.71 3.60 2.36 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 1.13 0.00 0.00 0.91 0.00 0.00 32 E 8.02 4.13 0.00 2.17 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 2.29 2.18 0.00 33 G 8.26 3.64 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 0.00 0.00 0.00 34 I 7.29 4.14 1.90 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 1.55 0.63 0.95 0.00 0.00 35 L 8.53 4.52 0.00 1.86 1.86 1.12 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 36 K 8.13 3.94 0.00 1.88 1.86 0.00 1.65 0.00 0.00 1.91 0.00 0.00 3.13 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.37 1.52 7.81 37 R 7.66 4.45 0.00 1.71 1.57 0.00 3.02 0.00 0.00 3.08 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.50 0.00 38 P 0.00 4.41 0.00 2.40 2.18 0.00 3.81 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 1.98 0.00 39 P 0.00 4.15 0.00 2.16 1.68 0.00 3.57 0.00 0.00 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.67 0.00 40 D 8.14 4.71 0.00 2.88 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 41 E 8.50 4.66 0.00 2.11 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 0.00 2.20 2.27 0.00 42 Q 8.56 5.48 0.00 2.17 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.59 6.75 0.00 0.00 0.00 0.00 0.00 2.67 2.71 0.00 43 R 9.09 4.49 0.00 1.42 1.28 0.00 2.21 0.00 0.00 2.78 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.87 0.50 0.00 44 L 8.14 5.30 0.00 1.48 1.49 0.85 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 45 Y 8.97 5.21 0.00 2.86 2.77 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 0.00 0.00 0.00 46 K 8.77 4.74 0.00 1.93 1.56 0.00 0.77 0.00 0.00 1.31 0.00 0.00 2.64 0.00 0.00 2.30 0.00 0.00 0.00 0.00 1.27 1.45 7.81 47 D 9.59 4.40 0.00 2.80 2.67 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 0.00 0.00 0.00 0.00 48 D 8.35 4.43 0.00 2.81 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 49 Q 8.03 4.73 0.00 2.23 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.96 7.00 0.00 0.00 0.00 0.00 0.00 2.28 2.45 0.00 50 L 8.48 3.82 0.00 1.52 1.38 0.75 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 0.00 0.00 0.00 0.00 0.00 0.00 51 L 8.33 4.51 0.00 1.51 1.58 1.10 1.09 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 52 D 8.58 4.38 0.00 2.70 2.53 0.00 0.00 0.00 0.00 0.00 0.00 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 9.18 4.46 0.00 2.80 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 54 G 8.26 3.88 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 0.00 0.00 0.00 0.00 0.00 0.00 55 K 7.83 4.45 0.00 1.96 1.75 0.00 1.69 0.00 0.00 1.70 0.00 0.00 2.92 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.44 1.51 7.81 56 T 8.88 4.59 4.49 0.00 0.00 0.00 0.00 0.00 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 57 L 8.99 4.31 0.00 1.72 1.87 0.83 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 58 G 8.37 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 59 E 7.94 4.08 0.00 2.17 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 2.35 2.36 0.00 60 C 7.64 4.41 0.00 3.28 3.02 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 61 G 7.89 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 0.00 0.00 0.00 62 F 8.28 4.59 0.00 3.23 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 63 T 7.98 5.13 4.28 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 0.00 0.00 0.00 1.23 0.00 0.00 64 S 8.59 4.22 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 65 Q 7.66 4.25 0.00 2.17 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.79 0.00 0.00 0.00 0.00 0.00 2.40 2.39 0.00 66 T 7.84 4.42 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 1.32 0.00 0.00 67 A 8.29 4.78 1.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 7.75 5.00 0.00 1.94 1.91 0.00 3.31 0.00 0.00 3.39 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.97 0.00 69 P 0.00 3.84 0.00 1.68 1.41 0.00 3.47 0.00 0.00 3.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.44 0.00 70 Q 7.89 4.07 0.00 2.01 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 7.28 0.00 0.00 0.00 0.00 0.00 2.33 2.36 0.00 71 A 7.60 4.75 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 72 P 0.00 4.91 0.00 2.16 2.26 0.00 3.89 0.00 0.00 3.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.29 0.00 73 A 8.64 4.68 1.62 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 0.00 0.00 74 T 8.50 4.72 4.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 75 V 8.83 4.57 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 0.98 0.00 0.00 0.64 0.00 0.00 76 G 9.11 4.20 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 L 8.52 5.27 0.00 1.48 1.51 0.61 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.55 0.00 0.00 0.00 0.00 0.00 0.00 78 A 8.88 4.97 1.42 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 0.00 0.00 0.00 0.00 0.00 0.00 79 F 8.98 5.75 0.00 3.09 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 80 R 8.67 3.75 0.00 1.22 1.55 0.00 3.04 0.00 0.00 3.01 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.54 0.00 81 A 8.93 4.03 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 *83 D 8.00 4.63 0.00 2.64 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 84 T 7.24 4.63 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 1.27 0.00 0.00 85 F 8.71 4.95 0.00 3.03 3.04 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 0.00 0.00 0.00 86 E 8.70 4.34 0.00 1.97 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 2.58 2.34 0.00 87 A 8.46 4.20 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 88 L 8.23 3.58 0.00 1.00 1.32 0.83 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 0.00 0.00 0.00 0.00 89 C 8.61 4.70 0.00 3.01 2.78 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 0.00 0.00 0.00 90 I 8.15 4.87 1.77 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.71 0.75 0.00 0.00 91 E 8.80 4.46 0.00 1.80 1.79 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 2.19 2.23 0.00 92 P 0.00 4.22 0.00 2.18 1.96 0.00 3.77 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 1.96 1.95 0.00 93 F 7.84 4.74 0.00 3.11 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 94 S 8.52 4.27 0.00 4.01 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 95 S 8.50 4.34 0.00 3.88 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 96 P 0.00 4.32 0.00 2.23 2.07 0.00 3.86 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.03 0.00 97 P 0.00 4.47 0.00 2.07 2.05 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 2.03 2.07 0.00 98 E 8.23 4.63 0.00 1.90 1.81 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 2.20 2.30 0.00 99 L 8.12 4.41 0.00 1.68 1.61 0.92 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 100 P 0.00 4.46 0.00 2.17 2.02 0.00 3.79 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 1.93 1.94 0.00 * Residues marked with a * may have inaccurate shift predictions.