NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 8 A 4.2542 8.1227 123.5731 52.1216 19.9509 177.2805 9 I 4.1375 8.1427 119.9295 62.0276 38.5786 175.9259 10 Y 4.1294 9.3539 118.5312 61.0721 38.7116 176.6492 11 L 4.4985 7.5567 114.9267 53.9643 44.0885 177.7937 12 Q 4.0953 8.4864 117.4370 57.3037 29.0539 176.6199 13 I 4.2263 7.5743 117.9242 62.4519 39.3408 177.4192 14 A 3.7206 8.0616 121.5191 54.7416 18.1552 177.6080 15 D 4.7007 7.3899 113.1851 55.1386 41.5706 177.3706 16 R 4.4296 8.4902 118.3050 56.2734 30.2751 176.2880 17 I 4.3610 7.5591 118.4016 63.2526 39.3907 177.5622 18 C 4.0549 8.1269 116.9969 62.7493 28.4065 176.1075 19 D 4.2720 7.9916 120.0610 57.2983 40.5850 177.9795 20 D 4.3556 7.7461 116.7358 55.6611 40.5624 177.9311 21 I 4.0450 7.1476 120.9041 63.4350 37.7973 177.4894 22 L 4.1155 7.3975 117.8372 56.5285 41.5203 177.7904 23 L 4.4349 7.6172 118.4225 53.4562 41.9786 176.8762 24 G 4.2703 8.0733 106.0137 46.5424 0.0000 175.3388 25 Q 4.0575 7.9501 119.6017 58.4776 28.7722 176.4317 26 Y 4.6221 7.8243 118.1463 56.0531 37.7586 175.3894 27 E 4.0514 8.7339 125.0712 56.2725 30.3799 176.9794 28 E 4.1147 8.9851 121.9568 58.4490 29.8942 177.5594 29 E 4.1254 9.7730 121.8268 56.9916 28.4634 174.4605 30 G 4.1940 8.3196 107.1723 44.7938 0.0000 173.4824 31 R 4.1644 8.0239 121.2180 55.4227 31.7356 174.1456 32 I 4.2580 8.6196 114.5960 59.4421 40.5983 172.3603 33 P 4.5723 0.0000 0.0000 61.3984 32.4950 176.8203 34 S 4.1146 8.4832 118.3363 58.5068 63.8951 175.4762 35 V 3.4890 8.3529 127.4526 65.3092 30.6768 178.2939 36 R 3.7758 7.8491 118.0464 59.1078 29.8675 177.4943 37 E 4.1478 7.8725 116.5242 59.2596 29.8410 177.8435 38 Y 4.4937 7.9692 116.2070 57.5841 38.7606 175.3566 39 A 4.0704 7.5760 122.3784 53.6091 18.1872 178.0443 *44 V 4.1317 8.1069 116.7290 61.0753 33.1690 175.2730 45 N 4.9062 7.9905 115.6885 52.5367 41.6068 173.5423 46 A 4.5466 8.2983 124.4443 51.5212 20.3777 176.6807 47 N 4.3743 7.9618 115.8749 56.4800 39.6952 177.1717 48 T 3.7534 7.8257 114.8655 66.0160 69.2039 176.3732 49 V 3.7823 6.9754 123.9110 62.5661 31.5185 177.7585 *51 R 4.3773 8.0554 118.1846 55.7935 31.6428 177.4713 52 S 4.1950 7.5765 112.9314 61.0539 62.2031 175.2186 53 Y 4.1339 9.3036 119.7735 61.6568 37.8216 178.1187 54 E 3.9469 8.5688 119.1790 59.7888 29.0465 177.8120 55 Y 4.2275 8.2351 118.4004 61.1439 38.9084 178.6410 56 L 4.1346 7.8210 119.0113 56.8319 41.8110 179.0146 57 Q 4.1349 8.4471 120.4756 59.1517 29.0189 177.9843 58 S 4.0264 7.9943 112.5482 60.1902 63.0074 174.6220 59 Q 4.2622 7.2992 118.5800 55.1765 28.6277 175.7233 60 E 3.7561 9.1025 117.8237 56.6478 29.3674 175.4631 61 V 3.7711 7.7043 118.6850 65.9625 31.7411 175.1545 62 I 5.3509 7.3722 110.7329 59.6790 39.7648 173.0636 63 Y 4.9296 8.0421 118.3437 55.6320 42.0278 173.1389 64 N 4.4642 8.6382 116.5018 51.6495 42.0886 173.4698 65 K 4.4377 8.2290 124.9434 54.3029 34.0094 175.7914 66 R 4.2394 8.4201 124.0146 59.5006 28.7443 175.9484 67 G 4.0681 8.9267 113.9412 45.1891 0.0000 172.8317 68 I 4.0136 8.4622 119.4492 63.9035 39.0005 176.1790 69 G 3.9693 7.0169 107.2666 44.8343 0.0000 170.6016 70 F 4.9124 8.6500 119.1714 55.7396 42.7386 174.5869 71 F 5.0395 7.8903 120.1908 55.2879 43.0489 174.4147 72 V 4.0413 8.9150 120.9297 61.9544 32.6574 175.2445 73 A 4.7254 8.8702 130.4858 52.3168 19.2288 176.9869 74 S 4.2504 10.0221 118.5613 59.0066 63.7538 174.0631 75 G 4.6045 8.9175 107.5706 45.7973 0.0000 174.4702 76 A 4.1564 8.1809 124.4480 54.2570 18.5880 180.7968 77 K 3.7393 8.4166 115.0626 58.6785 33.0358 177.7322 *79 L 4.2636 7.8533 121.0652 55.0018 43.8042 178.5879 80 I 3.9347 8.3954 119.6774 64.0953 36.8278 177.8259 81 H 4.0638 7.7832 116.5446 59.0422 29.0039 177.3256 82 S 4.2500 8.0760 114.2062 61.2405 61.9334 175.7904 83 L 4.0806 7.4978 120.8864 58.1657 41.3187 179.7411 84 R 4.2089 7.3980 115.0045 57.8974 30.2383 178.8379 85 K 4.0720 7.6613 119.8750 59.4953 32.4558 178.4455 86 E 4.2758 8.1621 116.5479 58.2638 29.5379 176.9885 87 Q 4.7792 7.5005 117.4525 56.2296 30.1132 176.1213 88 F 4.5959 8.2197 123.1587 58.9281 41.7512 176.8721 89 L 4.1788 8.1982 118.9314 56.8180 41.6600 178.8453 90 K 4.0889 7.7115 118.7322 60.0414 32.3025 178.2997 91 E 3.9846 8.0053 117.3499 57.9093 29.6605 177.7211 92 E 4.1547 7.9954 117.6113 58.1168 30.5167 178.2723 93 V 3.1291 7.0547 117.9398 66.1232 31.1280 178.1169 94 G 3.6731 7.7334 103.6014 47.6733 0.0000 175.3814 95 S 4.2682 7.9122 116.3087 61.1870 63.1671 176.2735 96 F 3.9254 8.3922 124.7566 60.7329 38.9961 176.8121 97 F 4.7528 9.8135 117.4357 61.1048 38.5516 177.6494 98 R 4.4083 7.5351 112.7950 56.6151 29.7964 177.1123 99 Q 4.3872 7.8096 121.0636 57.5592 30.6581 177.1631 100 L 3.8614 7.7283 119.3969 58.5158 41.4828 178.2218 101 Y 3.9249 7.9065 118.5536 61.6122 38.3902 178.6454 102 T 3.9710 7.9293 116.2641 66.2367 68.9479 175.6458 103 L 4.1417 7.9301 120.1468 55.0264 42.0040 177.4162 104 G 3.8089 7.7106 106.3623 46.3452 0.0000 173.3252 105 I 4.3445 7.4642 119.5545 59.5508 39.1000 176.0603 106 S 4.7719 8.0937 117.8281 56.7371 66.8507 175.0255 107 I 3.8679 8.0306 121.0764 63.7584 37.9300 177.8781 108 K 4.1158 7.9850 119.1857 59.3413 31.7193 178.6725 109 E 4.1958 7.8556 117.2638 58.3989 29.4884 178.3971 110 I 4.2235 7.3057 118.8993 62.8583 38.3207 176.8960 111 E 4.1011 8.5059 116.8522 56.8010 29.6880 177.6003 112 K 4.1524 7.3482 119.2124 57.8628 31.9995 177.0794 *114 Y 4.5151 7.6306 119.3221 58.2523 40.2547 176.6650 115 Y 4.5445 7.5973 114.8488 60.5471 37.8860 177.6677 116 E 4.3817 8.3109 117.0139 57.1107 29.7687 177.5708 117 F 4.1531 8.6637 122.3498 60.4825 39.4419 177.1566 118 I 3.6252 7.6266 119.3522 64.2386 36.7596 177.6277 119 Q 3.8923 7.2753 118.2351 59.3405 28.5733 179.3456 120 R 3.9615 7.2629 117.6465 58.2834 30.1650 176.8755 121 Q 4.3303 7.7421 115.4802 55.5101 29.3274 175.3185 122 N 4.5374 7.7982 121.0693 53.3010 38.9625 174.4301 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 8 A 8.12 4.25 1.18 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 0.00 0.00 9 I 8.14 4.14 1.90 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 1.42 0.98 1.03 0.00 0.00 10 Y 9.35 4.13 0.00 2.84 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 11 L 7.56 4.50 0.00 1.52 1.06 0.78 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 12 Q 8.49 4.10 0.00 1.98 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.73 0.00 0.00 0.00 0.00 0.00 2.90 2.40 0.00 13 I 7.57 4.23 2.00 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 1.28 0.82 0.86 0.00 0.00 14 A 8.06 3.72 1.39 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 0.00 0.00 0.00 15 D 7.39 4.70 0.00 2.77 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 16 R 8.49 4.43 0.00 1.82 1.95 0.00 3.09 0.00 0.00 3.23 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.67 0.00 17 I 7.56 4.36 1.85 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 1.32 1.07 0.90 0.00 0.00 18 C 8.13 4.05 0.00 2.98 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 19 D 7.99 4.27 0.00 2.66 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 20 D 7.75 4.36 0.00 2.05 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 0.00 0.00 0.00 0.00 21 I 7.15 4.04 1.96 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 1.64 0.62 0.99 0.00 0.00 22 L 7.40 4.12 0.00 1.64 1.68 0.80 1.15 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 23 L 7.62 4.43 0.00 1.56 1.63 0.94 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 24 G 8.07 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 0.00 0.00 0.00 0.00 25 Q 7.95 4.06 0.00 2.20 2.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.03 6.81 0.00 0.00 0.00 0.00 0.00 2.44 2.34 0.00 26 Y 7.82 4.62 0.00 2.88 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 27 E 8.73 4.05 0.00 2.05 1.96 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 2.46 2.33 0.00 28 E 8.99 4.11 0.00 2.09 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 2.47 2.42 0.00 29 E 9.77 4.13 0.00 2.18 2.19 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 2.33 2.43 0.00 30 G 8.32 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 31 R 8.02 4.16 0.00 1.12 1.44 0.00 3.12 0.00 0.00 3.00 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.51 0.00 32 I 8.62 4.26 1.76 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 1.48 0.70 0.94 0.00 0.00 33 P 0.00 4.57 0.00 2.08 1.83 0.00 3.69 0.00 0.00 3.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.76 0.00 34 S 8.48 4.11 0.00 3.97 3.75 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 35 V 8.35 3.49 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 0.53 0.00 0.00 0.67 0.00 0.00 36 R 7.85 3.78 0.00 1.77 1.99 0.00 3.20 0.00 0.00 3.19 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.74 0.00 37 E 7.87 4.15 0.00 2.10 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 0.00 2.27 2.39 0.00 38 Y 7.97 4.49 0.00 3.00 2.88 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 39 A 7.58 4.07 1.28 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 0.00 0.00 0.00 *44 V 8.11 4.13 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 0.72 0.00 0.00 0.94 0.00 0.00 45 N 7.99 4.91 0.00 2.62 2.60 0.00 0.00 6.91 7.96 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 46 A 8.30 4.55 1.18 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 0.00 0.00 47 N 7.96 4.37 0.00 2.76 2.70 0.00 0.00 7.14 7.27 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 48 T 7.83 3.75 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 1.07 0.00 0.00 49 V 6.98 3.78 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 0.45 0.00 0.00 0.82 0.00 0.00 *51 R 8.06 4.38 0.00 1.59 1.38 0.00 2.62 0.00 0.00 3.13 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 1.14 0.00 52 S 7.58 4.19 0.00 3.91 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 53 Y 9.30 4.13 0.00 2.88 3.09 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 0.00 0.00 0.00 54 E 8.57 3.95 0.00 2.07 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 0.00 2.46 2.44 0.00 55 Y 8.24 4.23 0.00 3.16 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 56 L 7.82 4.13 0.00 1.82 1.69 0.87 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 57 Q 8.45 4.13 0.00 2.39 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.85 0.00 0.00 0.00 0.00 0.00 2.41 2.59 0.00 58 S 7.99 4.03 0.00 4.02 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 59 Q 7.30 4.26 0.00 1.81 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.21 0.00 0.00 0.00 0.00 0.00 2.08 1.16 0.00 60 E 9.10 3.76 0.00 1.96 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 0.00 2.21 2.22 0.00 61 V 7.70 3.77 2.27 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 0.94 0.00 0.00 0.98 0.00 0.00 62 I 7.37 5.35 2.03 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.89 0.98 0.00 0.00 63 Y 8.04 4.93 0.00 2.92 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 N 8.64 4.46 0.00 2.23 2.55 0.00 0.00 6.78 6.68 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 65 K 8.23 4.44 0.00 1.87 1.70 0.00 1.45 0.00 0.00 1.52 0.00 0.00 2.65 0.00 0.00 2.69 0.00 0.00 0.00 0.00 1.34 1.29 7.81 66 R 8.42 4.24 0.00 1.76 1.90 0.00 3.28 0.00 0.00 3.26 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.71 0.00 67 G 8.93 4.07 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 0.00 0.00 0.00 68 I 8.46 4.01 1.94 0.00 0.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.95 1.09 0.00 0.00 69 G 7.02 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 70 F 8.65 4.91 0.00 2.97 2.97 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 71 F 7.89 5.04 0.00 1.67 2.88 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 72 V 8.92 4.04 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 1.02 0.00 0.00 1.09 0.00 0.00 73 A 8.87 4.73 1.44 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 0.00 0.00 74 S 10.02 4.25 0.00 3.82 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 75 G 8.92 4.60 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 A 8.18 4.16 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 77 K 8.42 3.74 0.00 2.10 1.96 0.00 2.18 0.00 0.00 1.78 0.00 0.00 2.86 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.57 1.50 7.81 *79 L 7.85 4.26 0.00 1.76 1.80 0.96 1.13 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 80 I 8.40 3.93 1.89 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 1.53 0.82 0.90 0.00 0.00 81 H 7.78 4.06 0.00 3.05 3.36 0.00 5.86 0.00 0.00 0.00 0.00 7.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 S 8.08 4.25 0.00 3.90 4.04 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 83 L 7.50 4.08 0.00 2.03 1.76 0.92 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 84 R 7.40 4.21 0.00 1.92 2.02 0.00 3.17 0.00 0.00 3.17 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.68 0.00 85 K 7.66 4.07 0.00 1.92 2.01 0.00 1.60 0.00 0.00 1.70 0.00 0.00 2.98 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.45 1.41 7.81 86 E 8.16 4.28 0.00 2.27 2.22 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 2.39 2.43 0.00 87 Q 7.50 4.78 0.00 2.15 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.03 6.77 0.00 0.00 0.00 0.00 0.00 2.40 2.41 0.00 88 F 8.22 4.60 0.00 3.08 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 89 L 8.20 4.18 0.00 1.74 1.79 1.02 0.97 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 90 K 7.71 4.09 0.00 1.94 1.84 0.00 1.82 0.00 0.00 1.72 0.00 0.00 3.04 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.45 1.48 7.81 91 E 8.01 3.98 0.00 1.94 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 2.30 2.38 0.00 92 E 8.00 4.15 0.00 1.61 1.20 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 2.10 2.13 0.00 93 V 7.05 3.13 1.96 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 -0.27 0.00 0.00 0.68 0.00 0.00 94 G 7.73 3.67 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 0.00 0.00 0.00 95 S 7.91 4.27 0.00 4.04 4.11 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 96 F 8.39 3.93 0.00 3.09 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 97 F 9.81 4.75 0.00 3.19 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 98 R 7.54 4.41 0.00 1.98 1.90 0.00 3.06 0.00 0.00 3.05 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.50 0.00 99 Q 7.81 4.39 0.00 2.14 1.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.16 6.71 0.00 0.00 0.00 0.00 0.00 2.08 2.24 0.00 100 L 7.73 3.86 0.00 1.97 1.90 0.59 0.90 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 0.00 101 Y 7.91 3.92 0.00 3.09 2.84 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 0.00 102 T 7.93 3.97 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 1.23 0.00 0.00 103 L 7.93 4.14 0.00 1.90 1.68 0.86 0.78 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 0.00 104 G 7.71 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 0.00 0.00 0.00 105 I 7.46 4.34 1.84 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 1.34 0.62 0.91 0.00 0.00 106 S 8.09 4.77 0.00 3.99 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 0.00 107 I 8.03 3.87 1.86 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.90 0.89 0.00 0.00 108 K 7.99 4.12 0.00 1.88 1.85 0.00 1.73 0.00 0.00 1.81 0.00 0.00 3.01 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.53 1.60 7.81 109 E 7.86 4.20 0.00 1.94 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 0.00 2.36 2.35 0.00 110 I 7.31 4.22 1.98 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.89 1.01 0.00 0.00 111 E 8.51 4.10 0.00 1.68 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 0.00 2.25 1.99 0.00 112 K 7.35 4.15 0.00 2.20 2.01 0.00 1.70 0.00 0.00 1.61 0.00 0.00 2.92 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.50 1.49 7.81 *114 Y 7.63 4.52 0.00 3.02 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 0.00 115 Y 7.60 4.54 0.00 3.14 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 0.00 116 E 8.31 4.38 0.00 2.31 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 0.00 2.34 2.60 0.00 117 F 8.66 4.15 0.00 3.11 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 0.00 118 I 7.63 3.63 1.81 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.73 0.87 0.00 0.00 119 Q 7.28 3.89 0.00 1.98 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.07 7.02 0.00 0.00 0.00 0.00 0.00 2.38 2.53 0.00 120 R 7.26 3.96 0.00 1.54 1.55 0.00 3.02 0.00 0.00 3.14 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.55 0.00 121 Q 7.74 4.33 0.00 1.93 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.47 6.52 0.00 0.00 0.00 0.00 0.00 1.99 2.21 0.00 122 N 7.80 4.54 0.00 2.62 2.65 0.00 0.00 6.86 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.