NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 P 4.3216 0.0000 0.0000 61.8941 32.5793 175.8474 3 K 3.8704 8.5159 119.9049 55.5128 32.3309 175.2438 4 K 3.9755 8.9973 127.1255 57.2425 33.7354 175.1875 5 V 5.0701 8.2539 123.7779 61.3234 34.8386 174.1589 6 L 4.9469 8.7843 124.8936 53.2630 46.7014 175.2576 7 T 5.3493 7.5239 109.5226 59.2274 71.4669 173.2427 8 G 4.5525 8.2681 110.8902 46.7515 0.0000 171.1412 9 V 4.8825 7.9851 119.1594 60.9144 33.9439 175.0013 10 V 4.1428 8.7115 128.4465 63.2115 32.1129 176.4165 11 V 4.4076 8.5861 120.5023 60.8873 32.8683 175.7696 12 S 4.6376 7.3377 112.1530 57.6936 65.3931 175.8653 13 D 5.0356 8.9321 124.5712 52.9548 40.0990 177.2458 14 K 4.4361 7.5168 119.0612 56.5259 31.2109 176.9092 15 M 4.8471 7.6057 116.3213 53.4118 36.0165 175.4113 16 Q 4.0263 8.7150 121.6461 57.0378 29.2966 176.5662 17 K 5.0634 8.9655 120.8915 56.3080 29.9443 174.4613 18 T 5.2701 7.3477 112.3828 62.6794 73.1256 173.6205 19 V 4.6844 8.6626 114.9179 60.5767 36.9895 174.8475 20 T 4.8581 8.9516 121.0012 62.3047 69.3356 173.2406 21 V 4.3923 8.6464 127.7225 61.5388 33.1006 174.4316 22 L 4.7889 8.9711 130.9425 54.1237 43.9944 175.3231 23 V 4.6356 8.9750 125.2862 61.0615 34.2849 174.8578 24 E 4.5236 8.8704 127.1549 56.6889 30.8541 177.1681 25 R 4.4537 8.5817 121.9466 56.0795 32.4241 174.0872 26 Q 4.7006 8.4716 124.9960 54.9173 30.9267 174.8829 27 F 4.7896 7.4425 113.9088 55.8683 41.4452 171.3453 28 P 4.9832 0.0000 0.0000 62.5646 32.2909 175.9086 29 H 4.4903 9.5241 125.6748 55.2928 30.3014 174.2453 30 P 4.3943 0.0000 0.0000 65.2439 30.9526 176.6571 31 L 4.6901 7.8908 116.0257 55.1719 44.0278 176.1209 32 Y 5.0735 8.0068 115.1674 57.8479 39.6176 178.0114 33 G 3.6938 8.2595 114.6082 45.0545 0.0000 177.9442 34 K 3.3309 8.6222 120.2913 57.0268 31.1467 172.9077 35 V 4.6194 8.1691 125.8727 61.8714 31.7564 174.5432 36 I 4.3468 8.0200 122.5977 59.1374 39.7340 175.7873 37 K 4.2462 8.2100 124.5976 55.7062 34.2294 175.8464 38 R 4.4882 7.7381 116.2088 55.8692 33.9477 173.4635 39 S 5.4234 8.8872 120.1383 56.7906 66.2494 172.9912 40 K 4.6405 8.7898 120.7408 55.1170 35.8374 174.6449 41 K 5.1096 8.5065 125.2781 55.0910 34.2211 175.2393 42 Y 4.6968 9.1348 121.0031 56.2129 42.2701 174.9131 43 L 5.0114 8.7249 122.3381 53.5320 42.4553 176.1179 44 A 4.8330 8.7549 126.5784 51.3690 20.8285 175.1818 45 H 4.9211 8.9950 120.0404 55.3377 31.6721 173.9515 46 D 4.9875 8.9005 125.7287 51.4045 40.9430 173.8361 47 P 4.2109 0.0000 0.0000 65.1212 31.7631 178.0445 48 E 4.1726 8.1833 115.1756 56.3141 30.0975 176.5704 49 E 4.0316 7.3953 118.0932 57.6859 26.5035 175.3954 50 K 4.2678 8.0116 117.9374 56.7073 34.6886 176.1821 51 Y 4.3948 8.1747 118.6195 56.3984 38.4562 175.3731 52 K 4.5244 8.2367 125.4503 54.7912 35.2964 175.7456 53 L 4.0452 8.3210 120.0335 56.4577 42.4840 176.4397 54 G 3.9699 8.6662 109.6727 46.8785 0.0000 172.6168 55 D 5.2825 7.9404 118.1106 52.1950 44.1668 176.0026 56 V 4.5135 8.5449 122.8962 62.0251 32.8856 174.7198 57 V 5.1421 8.5590 122.6851 59.5535 35.9240 174.3372 58 E 5.7520 8.3654 118.4794 54.2546 33.7501 175.3779 59 I 5.4853 8.0671 121.5840 58.4658 41.8481 173.8671 60 I 4.8570 8.1699 124.5200 58.8289 40.7929 173.7522 61 E 3.1406 9.1376 130.3146 57.0620 29.5168 176.1943 62 S 4.6748 7.7907 123.1514 56.2137 65.6480 174.2912 63 R 3.9484 8.4746 121.4271 55.6663 30.3902 173.8738 64 P 4.0972 0.0000 0.0000 62.3370 31.9527 175.7718 65 I 4.3981 7.9658 121.6958 60.4333 39.4161 175.5885 66 S 4.6003 7.5899 113.6295 57.4093 64.0686 176.1406 67 K 3.7831 8.7442 122.5340 57.0139 32.4318 175.8812 68 R 3.4826 8.2707 118.8890 56.4286 28.1771 177.1965 69 K 4.5909 7.0241 115.1268 56.2041 33.6572 173.8140 70 R 4.7001 8.1437 127.4643 55.3097 32.0989 174.5641 71 F 5.4961 8.2483 115.2985 55.1079 44.2233 173.7895 72 R 4.8619 8.4631 119.6902 54.0560 33.5537 174.6420 73 V 3.2093 7.9895 123.9533 63.3263 30.4436 175.3956 74 L 4.1406 9.0041 129.7737 56.9532 41.4489 176.5601 75 R 4.8342 7.3842 112.4388 54.9564 33.1977 173.5623 76 L 4.3317 8.6274 122.8437 55.1316 43.2346 174.7199 77 V 4.4848 8.7202 118.8708 62.6114 32.9377 174.4080 78 E 4.6949 7.9522 115.1319 54.4915 33.4020 174.4151 79 S 4.7846 9.8787 118.1344 60.0466 62.6568 171.4987 80 G 3.2588 7.2921 116.4421 45.0955 0.0000 173.1028 81 R 5.0267 7.5983 129.0650 53.8158 31.9573 177.3003 82 M 4.0587 8.5523 120.0741 58.5809 31.7997 177.5233 83 D 4.3385 8.1566 118.7922 56.6580 39.3579 178.3563 84 L 3.9395 7.7752 121.0031 57.3776 41.6653 179.7260 85 V 3.7115 7.9408 117.2020 66.2558 31.2084 177.6070 86 E 3.9696 8.6430 118.5604 59.2468 29.2932 179.2617 87 K 3.9909 7.9593 118.4534 59.8047 32.3378 178.5070 88 Y 4.2403 8.0831 118.9286 60.8048 38.6006 178.1274 89 L 3.6484 8.2379 119.9224 57.9587 41.8465 179.4479 90 I 3.5954 8.3785 120.4085 64.5077 36.7362 178.7504 91 R 3.7162 7.7245 118.1660 58.9415 30.1504 178.6773 92 R 3.2975 7.2802 117.9584 59.4631 30.0992 178.2779 93 Q 4.0108 8.0595 117.9167 59.4153 28.6036 178.9477 94 N 4.2424 8.0200 117.0660 56.5044 38.4447 176.6315 95 Y 4.3991 8.1767 118.5202 62.0929 37.8090 179.0137 96 E 3.8066 7.8632 118.4830 59.0606 30.3659 178.8790 97 S 4.4367 8.0198 113.8019 60.1348 63.3846 175.7389 98 L 4.2713 8.1732 122.4714 57.2654 41.3453 177.3308 99 S 4.3641 7.8002 112.7699 58.8733 64.1987 174.5166 100 K 4.4729 7.5646 123.6198 54.9205 33.2954 177.4339 *101 R 4.1415 7.7938 120.6050 56.5043 30.0213 177.3304 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 2 P 0.00 4.32 0.00 2.20 2.12 0.00 3.74 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 2.00 0.00 3 K 8.52 3.87 0.00 1.74 1.81 0.00 1.76 0.00 0.00 1.78 0.00 0.00 2.80 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.42 1.49 7.81 4 K 9.00 3.98 0.00 1.99 1.85 0.00 1.48 0.00 0.00 1.61 0.00 0.00 2.87 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.53 1.51 7.81 5 V 8.25 5.07 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 0.92 0.00 0.00 0.97 0.00 0.00 6 L 8.78 4.95 0.00 1.12 1.11 -0.05 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.04 0.00 0.00 0.00 0.00 0.00 0.00 7 T 7.52 5.35 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 1.16 0.00 0.00 8 G 8.27 4.55 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 V 7.99 4.88 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 1.01 0.00 0.00 0.91 0.00 0.00 10 V 8.71 4.14 2.20 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 0.90 0.00 0.00 1.08 0.00 0.00 11 V 8.59 4.41 2.16 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 0.42 0.00 0.00 0.79 0.00 0.00 12 S 7.34 4.64 0.00 3.94 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 13 D 8.93 5.04 0.00 2.81 2.73 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.52 4.44 0.00 1.88 1.90 0.00 1.69 0.00 0.00 1.73 0.00 0.00 2.96 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.50 1.45 7.81 15 M 7.61 4.85 0.00 1.97 1.93 0.00 0.00 0.00 0.00 0.00 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 2.57 0.00 16 Q 8.72 4.03 0.00 2.14 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.96 6.33 0.00 0.00 0.00 0.00 0.00 2.47 2.40 0.00 17 K 8.97 5.06 0.00 2.01 1.90 0.00 1.96 0.00 0.00 1.85 0.00 0.00 2.92 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.46 1.43 7.81 18 T 7.35 5.27 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 1.29 0.00 0.00 19 V 8.66 4.68 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 0.83 0.00 0.00 0.96 0.00 0.00 20 T 8.95 4.86 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 1.19 0.00 0.00 21 V 8.65 4.39 2.02 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 0.88 0.00 0.00 0.87 0.00 0.00 22 L 8.97 4.79 0.00 1.47 1.45 0.87 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 0.00 0.00 0.00 0.00 23 V 8.98 4.64 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 0.73 0.00 0.00 24 E 8.87 4.52 0.00 1.88 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 2.30 2.29 0.00 25 R 8.58 4.45 0.00 1.95 2.00 0.00 3.17 0.00 0.00 3.35 7.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.73 0.00 26 Q 8.47 4.70 0.00 2.03 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.52 6.75 0.00 0.00 0.00 0.00 0.00 2.29 2.37 0.00 27 F 7.44 4.79 0.00 3.05 3.19 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 28 P 0.00 4.98 0.00 2.07 2.11 0.00 3.85 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 2.10 2.15 0.00 29 H 9.52 4.49 0.00 3.19 3.50 0.00 5.61 0.00 0.00 0.00 0.00 6.75 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 4.39 0.00 2.13 2.12 0.00 3.51 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.82 0.00 31 L 7.89 4.69 0.00 1.54 1.35 1.03 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 32 Y 8.01 5.07 0.00 2.74 2.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 G 8.26 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 34 K 8.62 3.33 0.00 1.89 1.77 0.00 1.71 0.00 0.00 1.75 0.00 0.00 2.93 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.42 1.40 7.81 35 V 8.17 4.62 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 0.83 0.00 0.00 0.94 0.00 0.00 36 I 8.02 4.35 1.71 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 0.75 -0.08 0.88 0.00 0.00 37 K 8.21 4.25 0.00 1.59 1.73 0.00 1.89 0.00 0.00 1.60 0.00 0.00 2.88 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.34 1.36 7.81 38 R 7.74 4.49 0.00 1.86 1.80 0.00 3.16 0.00 0.00 3.28 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.50 0.00 39 S 8.89 5.42 0.00 3.88 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 40 K 8.79 4.64 0.00 1.84 1.76 0.00 1.50 0.00 0.00 1.52 0.00 0.00 2.13 0.00 0.00 2.60 0.00 0.00 0.00 0.00 0.84 1.21 7.81 41 K 8.51 5.11 0.00 1.60 1.63 0.00 1.59 0.00 0.00 1.43 0.00 0.00 2.78 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.12 1.34 7.81 42 Y 9.13 4.70 0.00 2.60 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 43 L 8.72 5.01 0.00 1.75 1.70 1.04 0.89 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 44 A 8.75 4.83 1.23 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 0.00 0.00 0.00 45 H 9.00 4.92 0.00 3.28 3.21 0.00 5.72 0.00 0.00 0.00 0.00 6.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 D 8.90 4.99 0.00 2.74 2.50 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 0.00 47 P 0.00 4.21 0.00 2.25 2.23 0.00 3.74 0.00 0.00 3.12 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 48 E 8.18 4.17 0.00 2.00 2.01 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 2.29 2.36 0.00 49 E 7.40 4.03 0.00 2.05 2.17 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 2.47 2.25 0.00 50 K 8.01 4.27 0.00 1.56 1.76 0.00 1.26 0.00 0.00 1.70 0.00 0.00 3.19 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.19 0.42 7.81 51 Y 8.17 4.39 0.00 3.09 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 52 K 8.24 4.52 0.00 1.88 1.86 0.00 1.74 0.00 0.00 1.66 0.00 0.00 2.96 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.47 1.36 7.81 53 L 8.32 4.05 0.00 1.64 1.64 1.03 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 54 G 8.67 3.97 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 0.00 0.00 0.00 55 D 7.94 5.28 0.00 2.81 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 56 V 8.54 4.51 2.17 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 0.95 0.00 0.00 0.93 0.00 0.00 57 V 8.56 5.14 1.93 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 0.67 0.00 0.00 0.88 0.00 0.00 58 E 8.37 5.75 0.00 1.77 1.73 0.00 0.00 0.00 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 2.07 0.00 59 I 8.07 5.49 1.87 0.00 0.00 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 1.71 0.98 0.00 0.00 60 I 8.17 4.86 1.89 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 1.20 1.47 0.96 0.00 0.00 61 E 9.14 3.14 0.00 2.04 1.84 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 2.11 2.00 0.00 62 S 7.79 4.67 0.00 3.67 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 63 R 8.47 3.95 0.00 1.72 1.78 0.00 3.40 0.00 0.00 3.19 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.56 0.00 64 P 0.00 4.10 0.00 2.05 1.94 0.00 3.62 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.11 0.00 65 I 7.97 4.40 1.84 0.00 0.00 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.75 0.82 0.00 0.00 66 S 7.59 4.60 0.00 3.98 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 67 K 8.74 3.78 0.00 1.74 1.80 0.00 1.85 0.00 0.00 1.63 0.00 0.00 2.83 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.43 1.45 7.81 68 R 8.27 3.48 0.00 1.87 2.07 0.00 3.37 0.00 0.00 3.14 7.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.68 0.00 69 K 7.02 4.59 0.00 1.83 1.91 0.00 1.75 0.00 0.00 1.85 0.00 0.00 3.18 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.34 1.66 7.81 70 R 8.14 4.70 0.00 1.77 1.48 0.00 3.18 0.00 0.00 3.35 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.59 0.00 71 F 8.25 5.50 0.00 2.95 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 72 R 8.46 4.86 0.00 1.73 1.81 0.00 3.17 0.00 0.00 3.25 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.58 0.00 73 V 7.99 3.21 1.52 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 -0.63 0.00 0.00 0.70 0.00 0.00 74 L 9.00 4.14 0.00 1.67 1.61 0.93 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 75 R 7.38 4.83 0.00 1.96 2.02 0.00 3.04 0.00 0.00 3.29 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.73 0.00 76 L 8.63 4.33 0.00 1.98 1.75 1.21 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.00 0.00 0.00 0.00 0.00 0.00 77 V 8.72 4.48 2.26 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 0.86 0.00 0.00 0.97 0.00 0.00 78 E 7.95 4.69 0.00 2.03 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 2.25 2.28 0.00 79 S 9.88 4.78 0.00 3.84 3.83 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 80 G 7.29 3.26 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 0.00 0.00 0.00 0.00 81 R 7.60 5.03 0.00 1.83 1.93 0.00 3.86 0.00 0.00 3.30 7.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.59 0.00 82 M 8.55 4.06 0.00 2.04 2.16 0.00 0.00 0.00 0.00 0.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.71 2.58 0.00 83 D 8.16 4.34 0.00 2.87 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 84 L 7.78 3.94 0.00 1.83 1.79 0.92 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 85 V 7.94 3.71 2.26 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 1.26 0.00 0.00 1.02 0.00 0.00 86 E 8.64 3.97 0.00 2.19 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 2.57 2.51 0.00 87 K 7.96 3.99 0.00 1.95 1.89 0.00 1.70 0.00 0.00 1.58 0.00 0.00 2.90 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.72 1.62 7.81 88 Y 8.08 4.24 0.00 3.01 3.20 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 89 L 8.24 3.65 0.00 1.81 1.62 0.95 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 90 I 8.38 3.60 1.82 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.92 0.86 0.00 0.00 91 R 7.72 3.72 0.00 1.89 1.75 0.00 3.18 0.00 0.00 3.23 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.65 0.00 92 R 7.28 3.30 0.00 1.58 1.96 0.00 3.06 0.00 0.00 3.17 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.89 0.00 93 Q 8.06 4.01 0.00 2.21 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.50 0.00 0.00 0.00 0.00 0.00 2.35 2.58 0.00 94 N 8.02 4.24 0.00 2.76 2.77 0.00 0.00 7.01 7.09 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 95 Y 8.18 4.40 0.00 3.03 2.87 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 0.00 0.00 0.00 96 E 7.86 3.81 0.00 2.07 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 2.44 0.00 97 S 8.02 4.44 0.00 4.04 4.10 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 0.00 0.00 0.00 0.00 98 L 8.17 4.27 0.00 1.89 1.86 0.96 0.79 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 99 S 7.80 4.36 0.00 4.03 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 0.00 100 K 7.56 4.47 0.00 1.70 1.75 0.00 1.80 0.00 0.00 1.75 0.00 0.00 3.04 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.33 1.35 7.81 *101 R 7.79 4.14 0.00 1.57 1.74 0.00 3.23 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.