NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 K 4.2695 8.4145 122.1413 54.2290 33.3239 176.0937 3 E 4.4509 7.9115 117.0484 54.8435 31.7844 176.9279 4 N 5.0019 9.0201 118.5502 50.6608 40.9349 173.1689 5 K 4.0734 8.7914 115.7228 57.4111 29.7375 175.7285 6 L 4.5707 7.5648 119.8913 53.7098 45.0935 176.1678 7 D 4.8672 8.6315 127.1038 53.0346 40.7456 175.6587 8 Y 4.5471 7.7780 120.4971 56.7340 39.3048 174.6601 9 I 4.0564 8.0155 129.3492 58.5440 37.6876 173.8669 10 P 4.2654 0.0000 0.0000 62.5778 31.9311 177.1996 11 E 4.7469 8.2134 120.4407 53.3323 30.7294 175.7631 12 P 4.4173 0.0000 0.0000 62.1106 31.1474 179.2430 *14 D 4.2641 8.6392 130.9820 55.4767 40.8973 174.2660 15 L 4.5838 8.1550 125.8351 54.4244 42.2199 178.8712 16 S 4.1854 8.1062 114.5361 60.5868 62.9726 175.0609 17 L 4.3763 7.6804 118.4984 54.3968 42.0486 176.3670 18 V 3.7353 7.5526 120.3124 62.4734 31.6437 174.8470 19 D 4.6798 8.6050 127.7541 53.2520 41.5703 176.2428 20 L 4.5913 8.1354 124.0157 52.3782 43.7289 174.7053 21 P 4.3917 0.0000 0.0000 62.3905 32.1208 177.5122 22 E 3.9509 8.9208 122.8938 59.4430 29.3383 179.1813 23 S 4.0903 8.1278 112.9649 61.3207 62.9133 175.8159 24 L 4.1798 7.8342 123.5576 57.7191 42.0453 178.6455 25 I 3.6930 7.6988 119.2433 64.4470 36.8341 178.1409 26 Q 4.0787 8.2014 117.8382 58.1251 28.8556 177.1218 27 L 4.5637 7.8901 116.6271 54.3993 42.5423 178.0721 28 S 4.1031 8.0152 117.6100 62.1012 62.6667 176.6401 29 E 3.9362 8.1510 120.2383 59.4361 29.3566 179.3259 30 R 3.7929 7.8317 118.2118 59.2476 30.1322 178.5327 31 I 3.5948 7.8474 119.3782 64.4206 37.1981 178.2390 32 A 3.8916 8.4462 121.8905 54.9713 18.1120 179.2612 33 E 2.6389 7.7884 118.0591 59.1480 29.7361 178.7012 34 N 4.3067 7.8591 116.7906 56.5318 39.1094 176.8702 35 V 3.6262 8.0727 120.1761 66.3473 31.5144 177.5358 36 H 4.3906 8.2139 117.9858 59.1255 29.7313 177.1236 37 E 4.0542 8.3587 120.6864 59.2000 29.1787 179.4445 38 V 3.5524 7.7324 117.8554 65.8812 31.6364 177.9034 39 W 4.0599 8.2150 127.4459 60.2588 30.4107 177.7961 40 A 3.5709 8.0917 120.8449 54.6008 18.0226 179.5367 41 K 3.7478 8.5353 117.0840 59.6723 31.9767 179.1246 42 A 3.9222 7.8462 119.6530 55.4506 18.5253 179.6042 43 R 3.8127 7.2357 115.7536 59.1422 29.9433 179.2464 44 I 4.2942 7.8835 119.8631 63.0879 37.0264 177.0645 45 D 4.8745 7.7184 118.1799 53.7515 41.2474 176.2330 46 E 4.6543 8.4510 120.5048 56.1096 30.3818 178.2338 47 G 3.9918 8.5383 105.8678 45.6343 0.0000 174.9329 48 W 4.4186 7.7003 119.8404 57.5034 30.3804 175.0959 49 T 4.7349 9.1257 116.2515 60.6400 70.7716 172.3743 50 Y 5.2894 8.2948 126.9965 58.0805 39.6683 175.5555 51 G 3.8439 6.9081 107.4408 45.1453 0.0000 174.3574 52 E 4.0085 8.9521 122.6971 58.2804 29.8202 177.4209 53 K 4.6802 7.4103 116.1434 54.0081 35.7743 176.0315 54 R 4.3205 8.4936 124.0758 56.4259 30.9767 175.4199 55 D 4.5178 9.2298 126.4946 53.1900 43.6247 175.5604 56 D 4.4949 9.0455 127.5312 57.2316 41.7462 178.3008 57 I 3.7759 7.7077 112.4561 64.2196 37.9109 177.0872 58 H 4.3301 8.7306 115.5201 54.7900 29.1193 175.3624 59 K 2.0000 6.9004 118.2192 56.9659 29.7684 174.5889 60 K 5.5608 7.9576 118.6954 53.9432 35.5775 174.2961 61 H 4.9674 8.5418 123.8111 54.6477 32.6761 172.1254 62 P 4.4248 0.0000 0.0000 63.9321 31.5346 176.3962 63 C 4.7182 8.4526 115.6788 59.9097 28.8625 174.6787 64 L 4.7360 8.0054 121.9970 53.6169 39.8412 175.8886 65 V 4.6507 7.3047 111.6336 58.4255 36.4735 174.1384 66 P 4.4302 0.0000 0.0000 63.1166 32.0240 176.8001 67 Y 3.8881 8.5698 122.7076 61.0702 38.7322 178.7223 68 D 4.3595 8.1785 117.5450 56.8875 41.0058 176.8094 69 E 4.3046 7.9957 116.6794 56.2927 29.9540 176.7338 70 L 4.0514 7.2549 119.8816 53.6251 42.4184 175.3431 71 P 4.2434 0.0000 0.0000 62.7487 32.0508 176.9346 72 E 3.8845 9.0024 122.7203 59.6737 29.3110 179.2013 73 E 3.9848 8.0920 116.9425 59.2548 29.6359 178.9740 74 E 3.9148 8.2148 119.6583 59.1349 29.5542 179.0868 75 K 3.8776 7.9430 118.0682 59.5154 32.0744 178.7207 76 E 3.9327 8.3907 119.4603 59.3397 29.5188 178.0669 77 Y 3.9126 7.9679 119.4571 61.0030 39.0187 177.6802 78 D 4.4719 8.4899 119.7182 57.7633 40.7407 179.4271 79 R 3.9481 8.0246 117.2666 59.3681 30.1928 178.5534 80 N 4.4174 7.9036 115.1755 56.5465 38.7779 177.3524 81 T 3.8976 7.9742 117.2168 66.1659 68.4116 176.9127 82 A 4.0711 7.6135 119.4160 52.7881 17.7982 178.8863 *84 N 4.5689 8.0964 119.7110 55.2495 40.6871 177.1910 85 T 3.8488 7.9337 113.2833 66.8036 68.8736 175.9406 86 I 3.8431 7.8343 122.1062 64.3441 37.2971 179.4541 87 K 3.8626 7.4653 118.9526 56.6637 31.2180 179.2178 *89 V 3.8551 8.0034 119.7025 62.8579 33.3702 177.3646 90 K 4.4256 7.9400 120.0849 58.7637 32.2050 178.7340 91 K 4.0473 8.2650 119.5119 59.1531 32.1922 177.2629 92 L 4.3962 7.6012 116.7827 54.9041 41.3105 176.8879 93 G 3.7989 8.2222 106.0561 46.4416 0.0000 173.6785 94 F 4.6989 8.1930 117.1507 54.8830 41.4121 175.6286 95 R 4.1727 8.5722 124.5299 56.1038 30.5543 176.0125 96 I 4.6241 8.1542 122.7361 59.4945 39.9647 174.9421 97 E 4.6757 8.3735 123.1012 54.8309 33.4965 175.0057 98 K 4.1356 8.5136 124.7748 56.2209 33.0428 175.7972 99 E 4.3862 8.4653 124.7820 55.4225 30.5395 176.3185 100 D 4.5164 8.6332 122.2275 54.6829 40.9235 176.1801 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 8.41 4.27 0.00 1.79 1.73 0.00 1.76 0.00 0.00 1.70 0.00 0.00 2.91 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.26 1.01 7.81 3 E 7.91 4.45 0.00 2.05 1.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 1.94 0.00 4 N 9.02 5.00 0.00 2.57 2.73 0.00 0.00 6.99 7.51 0.00 0.00 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 K 8.79 4.07 0.00 1.94 2.04 0.00 1.68 0.00 0.00 1.64 0.00 0.00 2.78 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.32 1.42 7.81 6 L 7.56 4.57 0.00 1.67 1.53 0.94 1.18 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 7 D 8.63 4.87 0.00 2.65 2.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 Y 7.78 4.55 0.00 2.84 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 9 I 8.02 4.06 1.83 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 1.37 0.73 0.84 0.00 0.00 10 P 0.00 4.27 0.00 1.87 1.84 0.00 3.27 0.00 0.00 2.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.95 0.00 11 E 8.21 4.75 0.00 1.90 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 2.17 2.45 0.00 12 P 0.00 4.42 0.00 2.02 1.38 0.00 3.68 0.00 0.00 3.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.08 0.00 *14 D 8.64 4.26 0.00 2.63 2.66 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 0.00 0.00 0.00 0.00 15 L 8.16 4.58 0.00 1.72 1.64 0.93 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 0.00 0.00 0.00 0.00 16 S 8.11 4.19 0.00 4.01 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 17 L 7.68 4.38 0.00 1.63 1.74 0.92 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 18 V 7.55 3.74 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 0.76 0.00 0.00 0.93 0.00 0.00 19 D 8.61 4.68 0.00 2.70 2.59 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 20 L 8.14 4.59 0.00 1.62 1.58 0.91 1.10 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 21 P 0.00 4.39 0.00 2.17 1.97 0.00 3.60 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 2.11 2.07 0.00 22 E 8.92 3.95 0.00 2.03 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 2.37 0.00 23 S 8.13 4.09 0.00 4.05 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 24 L 7.83 4.18 0.00 1.79 1.88 0.91 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 25 I 7.70 3.69 1.86 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 1.63 0.55 0.90 0.00 0.00 26 Q 8.20 4.08 0.00 2.20 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.50 6.89 0.00 0.00 0.00 0.00 0.00 2.40 2.56 0.00 27 L 7.89 4.56 0.00 1.81 1.64 0.94 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 28 S 8.02 4.10 0.00 3.88 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 29 E 8.15 3.94 0.00 1.98 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 2.46 2.36 0.00 30 R 7.83 3.79 0.00 1.88 2.04 0.00 3.20 0.00 0.00 3.30 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.73 0.00 31 I 7.85 3.59 1.94 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 1.42 0.62 0.87 0.00 0.00 32 A 8.45 3.89 nan 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 7.79 2.64 0.00 1.16 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 2.22 0.00 34 N 7.86 4.31 0.00 2.86 2.75 0.00 0.00 6.91 7.31 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 35 V 8.07 3.63 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 0.96 0.00 0.00 0.91 0.00 0.00 36 H 8.21 4.39 0.00 3.43 3.64 0.00 5.84 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 E 8.36 4.05 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 2.69 2.50 0.00 38 V 7.73 3.55 2.31 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 1.11 0.00 0.00 1.02 0.00 0.00 39 W 8.22 4.06 0.00 3.45 3.32 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 0.00 0.00 0.00 0.00 40 A 8.09 3.57 1.41 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 0.00 0.00 41 K 8.54 3.75 0.00 1.90 1.84 0.00 1.68 0.00 0.00 1.64 0.00 0.00 2.93 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.45 1.46 7.81 42 A 7.85 3.92 1.16 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 0.00 0.00 43 R 7.24 3.81 0.00 0.99 1.27 0.00 2.93 0.00 0.00 2.60 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.50 0.00 44 I 7.88 4.29 1.93 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 1.55 1.06 0.92 0.00 0.00 45 D 7.72 4.87 0.00 2.81 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 46 E 8.45 4.65 0.00 2.44 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 2.25 2.51 0.00 47 G 8.54 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 0.00 0.00 0.00 48 W 7.70 4.42 0.00 3.35 3.08 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 0.00 0.00 0.00 49 T 9.13 4.73 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 1.31 0.00 0.00 50 Y 8.29 5.29 0.00 3.25 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 51 G 6.91 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 0.00 0.00 0.00 52 E 8.95 4.01 0.00 1.95 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 0.00 2.47 2.44 0.00 53 K 7.41 4.68 0.00 1.55 1.64 0.00 1.73 0.00 0.00 1.62 0.00 0.00 2.86 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.30 1.37 7.81 54 R 8.49 4.32 0.00 1.75 1.83 0.00 3.07 0.00 0.00 3.14 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.64 0.00 55 D 9.23 4.52 0.00 2.77 2.44 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 56 D 9.05 4.49 0.00 2.76 2.91 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 57 I 7.71 3.78 1.79 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 1.36 1.06 0.86 0.00 0.00 58 H 8.73 4.33 0.00 3.18 3.26 0.00 5.82 0.00 0.00 0.00 0.00 7.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 K 6.90 2.00 0.00 1.66 1.34 0.00 1.38 0.00 0.00 1.33 0.00 0.00 2.61 0.00 0.00 2.69 0.00 0.00 0.00 0.00 0.30 0.67 7.81 60 K 7.96 5.56 0.00 1.71 1.81 0.00 1.71 0.00 0.00 1.78 0.00 0.00 2.95 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.35 1.29 7.81 61 H 8.54 4.97 0.00 3.38 3.24 0.00 5.72 0.00 0.00 0.00 0.00 6.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 P 0.00 4.42 0.00 2.24 2.28 0.00 3.09 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.85 0.00 63 C 8.45 4.72 0.00 3.03 2.91 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 64 L 8.01 4.74 0.00 2.04 1.82 1.07 0.62 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 65 V 7.30 4.65 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 0.76 0.00 0.00 1.01 0.00 0.00 66 P 0.00 4.43 0.00 2.21 2.06 0.00 3.84 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 2.14 2.14 0.00 67 Y 8.57 3.89 0.00 3.14 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 68 D 8.18 4.36 0.00 2.73 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 69 E 8.00 4.30 0.00 2.02 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 2.26 0.00 70 L 7.25 4.05 0.00 1.45 1.33 0.89 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 0.00 0.00 0.00 0.00 71 P 0.00 4.24 0.00 2.12 1.95 0.00 3.54 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.07 0.00 72 E 9.00 3.88 0.00 2.04 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 2.44 0.00 73 E 8.09 3.98 0.00 2.23 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 2.37 0.00 74 E 8.21 3.91 0.00 2.04 1.92 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 2.26 2.41 0.00 75 K 7.94 3.88 0.00 1.90 1.88 0.00 1.71 0.00 0.00 1.53 0.00 0.00 2.58 0.00 0.00 2.94 0.00 0.00 0.00 0.00 0.63 1.17 7.81 76 E 8.39 3.93 0.00 2.21 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 2.32 2.33 0.00 77 Y 7.97 3.91 0.00 3.15 3.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 D 8.49 4.47 0.00 3.10 2.85 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 0.00 0.00 0.00 79 R 8.02 3.95 0.00 1.80 1.99 0.00 3.20 0.00 0.00 3.45 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 2.01 0.00 80 N 7.90 4.42 0.00 2.67 2.75 0.00 0.00 7.12 7.59 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 81 T 7.97 3.90 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 1.13 0.00 0.00 82 A 7.61 4.07 1.32 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 0.00 0.00 0.00 0.00 0.00 0.00 *84 N 8.10 4.57 0.00 2.91 2.86 0.00 0.00 7.03 7.05 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 85 T 7.93 3.85 4.36 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 0.00 0.00 0.00 1.17 0.00 0.00 86 I 7.83 3.84 1.84 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 1.26 0.57 0.89 0.00 0.00 87 K 7.47 3.86 0.00 2.03 1.81 0.00 1.67 0.00 0.00 1.71 0.00 0.00 2.99 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.45 1.36 7.81 *89 V 8.00 3.86 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 0.73 0.00 0.00 0.85 0.00 0.00 90 K 7.94 4.43 0.00 1.92 1.98 0.00 1.87 0.00 0.00 1.70 0.00 0.00 3.00 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.45 1.41 7.81 91 K 8.27 4.05 0.00 1.83 1.84 0.00 1.75 0.00 0.00 1.71 0.00 0.00 3.07 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.47 1.48 7.81 92 L 7.60 4.40 0.00 2.00 1.88 0.94 0.97 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 93 G 8.22 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 0.00 0.00 0.00 94 F 8.19 4.70 0.00 3.24 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 95 R 8.57 4.17 0.00 1.82 1.89 0.00 3.24 0.00 0.00 3.22 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.64 0.00 96 I 8.15 4.62 1.89 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 1.45 0.67 0.92 0.00 0.00 97 E 8.37 4.68 0.00 1.92 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 2.23 2.30 0.00 98 K 8.51 4.14 0.00 1.71 1.70 0.00 1.76 0.00 0.00 1.70 0.00 0.00 2.78 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.42 1.46 7.81 99 E 8.47 4.39 0.00 2.00 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 2.28 2.33 0.00 100 D 8.63 4.52 0.00 2.65 2.58 0.00 0.00 0.00 0.00 0.00 0.00 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.