NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 K 4.2028 8.3149 119.9951 56.9118 34.0275 174.8821 3 T 4.4081 8.0462 116.0571 61.2873 71.0697 171.8759 4 L 4.6710 8.8206 128.2711 54.3474 43.7955 175.9882 5 F 5.1835 9.2891 126.2009 56.4504 41.2802 173.1770 6 L 4.9020 8.5998 127.1005 53.7487 43.0762 176.1841 7 Q 4.5627 8.6913 120.8838 55.2716 32.9967 172.8653 8 Y 4.7257 8.2819 119.7406 55.2188 40.4167 173.7312 9 P 4.0507 0.0000 0.0000 65.9268 31.3543 177.5857 10 A 4.0850 6.9423 116.1035 53.0170 18.6397 176.8821 11 C 4.6553 8.2298 118.4240 58.4918 33.4777 174.4919 12 S 4.2869 8.6430 122.8092 61.4606 62.9355 176.7029 13 T 3.9823 7.8919 119.2765 66.5016 68.2664 176.3894 14 C 4.2131 8.0383 118.3549 62.9119 28.2895 175.6952 15 Q 4.0529 7.9754 119.3111 59.1353 28.3034 179.4662 16 K 3.8888 8.1120 119.0224 59.1516 31.9782 179.0176 17 A 2.0000 7.6988 121.3084 54.5326 18.2220 179.2542 18 K 3.1520 8.3487 117.8987 59.4916 32.2843 178.4241 19 K 3.7581 7.9591 119.5997 59.6992 32.1148 178.3023 20 W 4.0152 7.8600 128.1806 60.2570 30.5598 178.0802 21 L 4.1881 8.2732 119.4085 57.7712 41.0379 179.4414 22 I 3.6601 7.8681 119.7236 64.5374 36.9379 177.9214 23 E 3.7748 7.7733 119.1668 58.9161 29.4014 177.3922 24 N 4.3375 7.3951 112.6525 51.8527 39.2958 174.5008 25 N 4.0943 7.5591 115.1104 54.5960 36.4701 174.2593 26 I 4.5220 7.7426 116.8573 59.3221 39.9928 176.1236 27 E 4.2730 8.7839 125.4877 56.1249 30.0947 175.4322 28 Y 5.2688 7.9049 120.6973 55.5778 41.9826 174.2948 29 T 4.5831 9.0846 110.8994 59.5927 71.1484 172.9771 30 N 5.1793 9.1166 126.0325 53.8095 40.0017 173.8908 31 R 4.6807 9.2011 125.9716 54.3975 34.1467 173.9829 32 L 4.6636 8.5939 125.9959 54.4571 42.1292 177.4408 33 I 3.9226 8.5683 126.3301 63.9704 38.6508 178.5399 34 V 3.6879 8.0712 120.9297 65.8117 31.8532 176.7600 35 D 4.5009 8.2537 117.9278 56.6751 41.2029 176.5254 36 D 4.9418 8.2808 118.1565 52.3843 40.5284 174.8914 37 N 5.2546 7.6960 117.8089 50.5504 38.9712 174.3229 38 P 4.3593 0.0000 0.0000 63.4283 31.9817 177.1014 39 T 4.2973 8.1551 113.7093 60.3102 71.7060 176.3282 40 V 3.4001 7.9265 119.7829 66.1580 30.9640 177.6087 41 E 3.8262 7.9493 117.7942 59.2509 29.2827 179.1481 42 E 3.1964 7.6626 118.4662 59.0779 29.4030 179.2711 43 L 3.6864 7.3270 118.9960 57.7295 41.4016 179.8863 44 K 3.9243 7.8545 117.1367 58.8123 32.3253 178.7579 45 A 4.2942 7.4334 120.1305 54.3997 18.8229 179.6114 46 W 4.4803 8.5119 117.9523 59.8055 28.8721 178.9588 47 I 3.5269 7.5629 119.0086 63.9714 36.3599 176.1004 48 P 4.4296 0.0000 0.0000 65.9707 30.9181 178.5960 49 L 4.2215 7.5881 115.6511 57.2766 41.5779 179.0253 50 S 4.8837 7.5761 114.5202 57.8750 63.4253 175.3517 51 G 3.9479 7.6098 107.9202 45.9327 0.0000 173.2738 52 L 4.6872 7.7270 119.1544 51.9621 43.4934 174.9149 53 P 4.4970 0.0000 0.0000 62.6424 32.0786 177.4581 54 V 3.6796 8.6943 119.9627 66.1163 32.0572 177.8349 55 K 3.9989 8.6230 120.4593 59.7420 31.8137 178.0255 56 K 4.3376 8.4220 115.6301 58.2098 32.1997 177.4932 57 F 4.3997 8.8117 117.9984 57.4458 39.1268 174.9059 58 F 4.7859 8.0909 120.5137 55.9117 39.9301 175.2430 59 N 4.3048 8.9893 124.7282 54.0136 37.7664 175.2760 60 T 2.4800 8.0133 115.7218 62.1471 69.3219 175.4312 61 S 4.5611 7.9039 116.3351 58.1374 63.7270 175.0705 62 G 3.8679 7.7584 108.5439 44.4184 0.0000 175.2016 63 V 3.6582 8.1543 119.8076 65.8168 31.6688 178.4602 64 V 3.6048 7.7634 117.5790 66.1119 31.4244 176.9037 65 Y 4.0850 8.2210 118.8363 60.8863 38.5276 178.3976 66 K 4.0426 8.1046 118.5257 59.5184 32.1429 179.3755 67 E 4.0206 8.4866 117.9077 59.1305 29.5032 177.9564 68 L 4.1223 8.3537 116.6268 54.4031 42.6405 176.4937 69 K 3.6986 7.7189 118.2071 57.4914 29.9950 177.0338 70 L 3.7077 7.5343 120.1455 57.5353 41.5443 179.2885 71 S 4.0350 7.2495 112.1993 60.6697 62.4533 175.3116 72 S 4.3651 7.7481 114.5877 59.2620 63.5806 175.5043 73 K 4.0529 7.4954 123.5010 59.0845 31.9711 178.0926 74 L 3.8265 7.5725 118.1790 57.6277 41.6664 177.6307 75 P 4.4098 0.0000 0.0000 64.0473 32.2116 176.6022 76 T 4.2342 7.8163 110.7729 61.1329 68.6865 174.6816 *78 T 4.1420 7.3568 111.6959 62.0579 71.5846 173.6669 79 E 3.9714 8.5998 120.8487 59.8724 29.4981 179.3597 80 E 3.9033 8.1589 118.4068 59.4178 29.7277 178.5268 81 E 4.0167 8.0569 118.1536 59.4924 29.4062 179.4099 82 Q 4.1917 8.1978 118.0955 59.1282 28.8283 178.9029 83 I 3.6540 8.1360 120.8494 64.1911 36.8849 178.3541 84 A 3.9684 7.8726 120.7413 54.9028 18.4439 179.1571 85 L 4.0643 7.9790 118.8324 58.3461 42.0525 178.7136 86 L 3.6430 7.9622 118.8414 58.2371 42.0109 178.4361 87 A 4.2858 7.7986 118.3267 53.9383 18.3876 179.1184 88 T 4.0197 7.7740 108.6211 63.3692 69.7347 174.6735 89 N 4.9431 7.4962 118.6215 51.4631 42.3496 175.0237 90 G 3.7396 8.8853 114.0067 48.6244 0.0000 175.6742 91 K 3.9789 8.8598 118.8833 58.8354 32.2925 178.2541 92 L 4.1677 7.8816 118.1477 56.3574 41.8126 176.4083 93 V 4.5883 7.2580 119.0756 60.6761 32.7977 175.6594 94 K 4.1552 8.8117 129.7433 57.0266 32.5377 176.0082 95 R 4.8931 8.2977 122.0899 53.5970 32.8404 173.0146 96 P 4.7209 0.0000 0.0000 62.8556 33.3990 174.6140 97 L 5.2031 8.5635 119.9204 52.9360 45.1448 175.6863 98 V 4.6545 8.3226 122.9443 60.9731 34.2408 174.2990 99 V 4.3378 8.5751 127.9602 61.1870 33.8465 174.3815 100 T 4.6745 8.0019 117.3619 59.3543 71.4210 173.7388 101 E 3.9797 8.5886 121.4034 59.0699 29.8584 177.7276 102 R 4.0914 7.5683 118.1970 58.6488 30.6835 175.5341 103 F 4.8463 6.9912 110.0141 55.8545 40.9058 172.4528 104 V 4.8445 8.3409 120.4083 61.1410 34.5406 173.8356 105 L 4.7844 8.6737 127.4405 52.8693 44.3944 175.4953 106 V 4.3305 7.9913 122.1372 61.8982 33.8415 176.3190 107 G 3.9254 9.3523 117.9163 44.9543 0.0000 172.6572 108 F 4.1607 8.4526 120.3504 56.0132 39.5809 174.5276 109 K 3.8516 7.5074 128.0852 53.1462 32.8017 175.1309 110 P 2.9833 0.0000 0.0000 65.9727 31.0154 179.3603 111 E 3.9401 8.0108 116.8722 59.1716 30.0545 181.4773 112 E 4.0803 8.1425 115.2246 58.0702 30.3351 180.4215 113 W 4.3708 7.8204 115.2002 57.5018 29.0742 178.0389 114 E 4.2602 7.8635 119.8970 59.3028 29.2726 178.3944 115 K 3.8666 7.6101 117.7969 59.6973 32.1244 178.5794 116 L 4.4503 7.9432 117.0080 55.3418 41.0266 177.8355 117 K 4.3242 8.1876 126.8215 55.2020 32.1900 179.0881 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 K 8.31 4.20 0.00 1.90 1.90 0.00 1.51 0.00 0.00 1.72 0.00 0.00 2.98 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.31 1.48 7.81 3 T 8.05 4.41 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 1.23 0.00 0.00 4 L 8.82 4.67 0.00 1.45 1.55 1.03 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 5 F 9.29 5.18 0.00 2.94 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 6 L 8.60 4.90 0.00 1.59 1.55 0.74 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 7 Q 8.69 4.56 0.00 1.83 1.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.73 0.00 0.00 0.00 0.00 0.00 1.66 2.11 0.00 8 Y 8.28 4.73 0.00 2.92 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 9 P 0.00 4.05 0.00 1.77 2.01 0.00 3.37 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 2.05 0.00 10 A 6.94 4.09 1.15 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 0.00 0.00 11 C 8.23 4.66 0.00 3.34 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 12 S 8.64 4.29 0.00 4.10 4.12 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 0.00 0.00 0.00 13 T 7.89 3.98 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 14 C 8.04 4.21 0.00 3.16 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 15 Q 7.98 4.05 0.00 2.32 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.81 0.00 0.00 0.00 0.00 0.00 2.39 2.43 0.00 16 K 8.11 3.89 0.00 1.93 1.81 0.00 1.70 0.00 0.00 1.71 0.00 0.00 3.01 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.49 1.46 7.81 17 A 7.70 2.00 1.12 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 0.00 0.00 0.00 0.00 0.00 18 K 8.35 3.15 0.00 1.82 1.93 0.00 1.87 0.00 0.00 1.76 0.00 0.00 3.01 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.45 1.45 7.81 19 K 7.96 3.76 0.00 1.84 2.00 0.00 1.68 0.00 0.00 1.57 0.00 0.00 2.92 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.45 1.47 7.81 20 W 7.86 4.02 0.00 3.34 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 21 L 8.27 4.19 0.00 1.62 1.73 -0.22 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 0.00 0.00 0.00 0.00 0.00 0.00 22 I 7.87 3.66 1.86 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 1.50 0.70 0.90 0.00 0.00 23 E 7.77 3.77 0.00 1.86 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 2.18 2.12 0.00 24 N 7.40 4.34 0.00 1.78 2.12 0.00 0.00 7.19 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 25 N 7.56 4.09 0.00 2.78 2.78 0.00 0.00 6.73 7.60 0.00 0.00 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 I 7.74 4.52 2.03 0.00 0.00 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 1.39 0.79 1.06 0.00 0.00 27 E 8.78 4.27 0.00 1.96 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 28 Y 7.90 5.27 0.00 2.95 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 29 T 9.08 4.58 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 1.24 0.00 0.00 30 N 9.12 5.18 0.00 3.04 2.91 0.00 0.00 6.92 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 31 R 9.20 4.68 0.00 1.91 1.73 0.00 3.23 0.00 0.00 3.28 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.64 0.00 32 L 8.59 4.66 0.00 1.68 1.65 0.94 0.87 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 33 I 8.57 3.92 1.94 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 1.43 0.92 0.00 0.00 34 V 8.07 3.69 2.23 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 0.91 0.00 0.00 0.96 0.00 0.00 35 D 8.25 4.50 0.00 2.72 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 36 D 8.28 4.94 0.00 2.58 2.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 N 7.70 5.25 0.00 2.90 3.05 0.00 0.00 6.41 7.75 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 38 P 0.00 4.36 0.00 2.01 1.98 0.00 3.69 0.00 0.00 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 2.38 0.00 39 T 8.16 4.30 4.12 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 0.00 0.00 1.18 0.00 0.00 40 V 7.93 3.40 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 1.05 0.00 0.00 0.86 0.00 0.00 41 E 7.95 3.83 0.00 1.95 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 2.33 2.39 0.00 42 E 7.66 3.20 0.00 1.36 1.12 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 1.98 2.02 0.00 43 L 7.33 3.69 0.00 1.42 1.45 0.76 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 44 K 7.85 3.92 0.00 1.60 1.79 0.00 1.61 0.00 0.00 1.65 0.00 0.00 2.99 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.40 1.44 7.81 45 A 7.43 4.29 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 W 8.51 4.48 0.00 3.25 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 47 I 7.56 3.53 1.75 0.00 0.00 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.36 0.86 0.00 0.00 48 P 0.00 4.43 0.00 2.19 2.15 0.00 3.68 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 2.25 2.20 0.00 49 L 7.59 4.22 0.00 2.09 1.85 0.99 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 50 S 7.58 4.88 0.00 4.12 4.33 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 51 G 7.61 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 52 L 7.73 4.69 0.00 1.90 1.72 0.82 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 53 P 0.00 4.50 0.00 2.31 2.25 0.00 3.79 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 2.15 2.01 0.00 54 V 8.69 3.68 2.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.00 0.00 0.95 0.00 0.00 55 K 8.62 4.00 0.00 1.90 1.94 0.00 1.79 0.00 0.00 1.83 0.00 0.00 2.94 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.59 1.58 7.81 56 K 8.42 4.34 0.00 2.05 1.84 0.00 1.76 0.00 0.00 1.73 0.00 0.00 3.03 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.54 1.59 7.81 57 F 8.81 4.40 0.00 3.28 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 58 F 8.09 4.79 0.00 3.34 3.16 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 0.00 0.00 0.00 0.00 59 N 8.99 4.30 0.00 2.84 2.83 0.00 0.00 6.65 6.98 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 60 T 8.01 2.48 3.78 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 0.93 0.00 0.00 61 S 7.90 4.56 0.00 3.98 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 62 G 7.76 3.87 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 0.00 0.00 0.00 63 V 8.15 3.66 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 1.03 0.00 0.00 0.95 0.00 0.00 64 V 7.76 3.60 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 0.97 0.00 0.00 0.97 0.00 0.00 65 Y 8.22 4.08 0.00 3.27 3.16 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 0.00 0.00 0.00 0.00 66 K 8.10 4.04 0.00 1.92 1.88 0.00 1.83 0.00 0.00 1.70 0.00 0.00 2.98 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.60 1.82 7.81 67 E 8.49 4.02 0.00 1.97 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 2.36 2.50 0.00 68 L 8.35 4.12 0.00 1.67 1.65 0.93 0.94 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 69 K 7.72 3.70 0.00 1.89 1.74 0.00 1.62 0.00 0.00 1.60 0.00 0.00 2.84 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.31 1.33 7.81 70 L 7.53 3.71 0.00 0.37 1.07 0.98 0.87 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 71 S 7.25 4.03 0.00 3.95 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 72 S 7.75 4.37 0.00 4.01 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 73 K 7.50 4.05 0.00 1.81 1.66 0.00 1.56 0.00 0.00 1.59 0.00 0.00 2.88 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.31 1.40 7.81 74 L 7.57 3.83 0.00 1.52 1.57 0.31 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 75 P 0.00 4.41 0.00 1.99 2.09 0.00 3.71 0.00 0.00 3.63 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 76 T 7.82 4.23 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 1.18 0.00 0.00 *78 T 7.36 4.14 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 1.21 0.00 0.00 79 E 8.60 3.97 0.00 2.04 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 2.44 2.41 0.00 80 E 8.16 3.90 0.00 2.02 1.94 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 2.37 2.39 0.00 81 E 8.06 4.02 0.00 2.21 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 0.00 2.33 2.36 0.00 82 Q 8.20 4.19 0.00 2.41 2.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.81 0.00 0.00 0.00 0.00 0.00 2.40 2.54 0.00 83 I 8.14 3.65 1.84 0.00 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.85 0.81 0.00 0.00 84 A 7.87 3.97 1.33 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 0.00 0.00 85 L 7.98 4.06 0.00 1.90 2.09 1.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 86 L 7.96 3.64 0.00 1.72 1.64 -0.43 1.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.00 0.00 0.00 0.00 0.00 0.00 87 A 7.80 4.29 1.29 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 0.00 0.00 0.00 88 T 7.77 4.02 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 1.30 0.00 0.00 89 N 7.50 4.94 0.00 2.69 2.64 0.00 0.00 7.09 7.99 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 90 G 8.89 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 0.00 0.00 0.00 91 K 8.86 3.98 0.00 1.83 1.83 0.00 1.69 0.00 0.00 1.66 0.00 0.00 2.95 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.31 1.36 7.81 92 L 7.88 4.17 0.00 1.63 1.69 0.99 0.71 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 93 V 7.26 4.59 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 0.85 0.00 0.00 0.90 0.00 0.00 94 K 8.81 4.16 0.00 1.73 1.61 0.00 1.75 0.00 0.00 1.84 0.00 0.00 2.96 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.41 1.36 7.81 95 R 8.30 4.89 0.00 1.78 1.81 0.00 3.09 0.00 0.00 3.33 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.58 0.00 96 P 0.00 4.72 0.00 2.59 2.31 0.00 3.76 0.00 0.00 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.17 0.00 97 L 8.56 5.20 0.00 1.49 1.41 1.17 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 98 V 8.32 4.65 1.47 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 0.86 0.00 0.00 0.43 0.00 0.00 99 V 8.58 4.34 1.54 0.00 0.00 0.00 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 -0.47 0.00 0.00 100 T 8.00 4.67 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 0.86 0.00 0.00 101 E 8.59 3.98 0.00 1.88 1.95 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 2.28 2.28 0.00 102 R 7.57 4.09 0.00 1.64 1.76 0.00 3.57 0.00 0.00 3.39 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.66 0.00 103 F 6.99 4.85 0.00 3.19 3.13 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 0.00 0.00 0.00 0.00 104 V 8.34 4.84 2.33 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 1.11 0.00 0.00 0.79 0.00 0.00 105 L 8.67 4.78 0.00 0.99 1.06 -0.06 0.23 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 0.00 106 V 7.99 4.33 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 0.42 0.00 0.00 0.16 0.00 0.00 107 G 9.35 3.93 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 0.00 0.00 0.00 108 F 8.45 4.16 0.00 2.42 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 0.00 109 K 7.51 3.85 0.00 1.64 1.48 0.00 1.56 0.00 0.00 1.75 0.00 0.00 2.88 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.24 1.23 7.81 110 P 0.00 2.98 0.00 1.97 1.77 0.00 3.12 0.00 0.00 2.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.63 0.00 111 E 8.01 3.94 0.00 1.92 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 0.00 2.31 1.88 0.00 112 E 8.14 4.08 0.00 1.91 1.98 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 2.24 2.15 0.00 113 W 7.82 4.37 0.00 2.70 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 0.00 114 E 7.86 4.26 0.00 2.01 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 0.00 2.46 2.48 0.00 115 K 7.61 3.87 0.00 1.33 1.03 0.00 1.03 0.00 0.00 0.61 0.00 0.00 2.60 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.18 1.15 7.81 116 L 7.94 4.45 0.00 2.16 1.93 0.94 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 117 K 8.19 4.32 0.00 1.95 1.66 0.00 1.84 0.00 0.00 1.74 0.00 0.00 2.94 0.00 0.00 2.69 0.00 0.00 0.00 0.00 1.28 1.24 7.81 * Residues marked with a * may have inaccurate shift predictions.