NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3926 8.3049 120.3494 54.7098 33.3938 175.1087 2 L 3.8220 8.6077 126.0532 54.7427 42.0957 175.6318 3 N 4.5210 8.5477 118.7960 52.8579 41.1151 171.2450 4 R 4.4317 8.1271 118.5784 53.5935 33.2759 175.1359 5 V 4.1198 7.9286 123.2838 60.9647 34.3631 174.0507 6 F 5.3431 8.6682 126.8540 55.8059 40.8429 174.8045 7 L 4.8712 8.9070 125.6780 53.3887 45.8081 174.4054 8 E 5.7085 7.9441 122.0898 53.9654 32.7926 174.7229 9 G 4.2084 8.1995 106.3704 45.3982 0.0000 171.8374 10 E 4.8835 8.5766 122.1311 55.7002 30.8350 176.2279 11 I 4.1198 8.3018 128.0725 62.0087 37.3879 174.6503 12 E 4.6440 9.0571 127.0150 57.5533 31.4301 175.3521 13 S 4.7182 7.1801 111.2551 58.7063 66.1238 172.5375 14 S 4.8671 8.0652 112.0707 58.6882 64.7538 174.9123 15 C 4.7568 7.4571 114.1556 57.6903 32.9324 172.7411 16 W 5.1365 8.9380 119.8254 55.2524 30.6888 176.3842 17 S 4.3267 9.0217 118.1912 58.1835 63.3904 175.4291 18 V 3.5891 8.5296 119.3831 65.3908 31.2358 176.2862 19 K 4.4295 8.0442 118.2172 55.3556 32.0157 175.3378 20 K 4.3336 8.1333 113.5237 57.1492 29.1264 176.5656 21 T 4.1858 8.4405 118.4587 66.4527 68.6962 174.6160 22 G 4.4090 7.9503 106.0598 44.8934 0.0000 171.4628 23 F 4.2991 8.2046 122.9640 55.9804 41.0968 174.2475 24 L 4.8249 8.3550 127.2442 53.1981 43.6201 175.7993 25 V 4.5077 8.5979 123.5395 61.2831 34.7931 174.1782 26 T 4.9029 8.6184 124.6357 62.6104 69.9297 174.1259 27 I 5.1354 9.4173 128.8818 59.8218 40.4538 174.9128 28 K 5.6795 8.6517 121.4664 55.2624 36.5263 175.0016 29 Q 4.9496 8.5086 119.1104 54.5202 33.0014 173.8562 30 M 5.2401 8.7305 122.2100 53.6866 34.7984 174.9674 31 R 4.8121 8.9826 122.4254 54.9992 34.5306 173.0867 32 F 5.1204 8.1662 118.0929 55.5034 39.5948 176.0777 33 F 4.6118 8.6598 121.1154 55.8762 41.3731 177.0205 34 G 3.9688 8.8940 118.7895 46.8571 0.0000 173.6780 35 E 4.5221 9.3478 120.8583 54.5835 29.5568 175.5234 36 R 4.5334 7.6233 113.4985 55.8456 28.9892 174.8740 37 L 3.6799 8.9145 123.4730 55.0952 39.9371 173.4044 38 F 4.7213 9.7614 123.7930 55.6313 42.2921 173.8190 39 T 4.9301 8.6456 118.8603 60.4788 68.9075 173.0762 40 D 4.6378 8.7979 129.0138 52.7967 43.4365 174.9651 41 Y 5.0485 7.9180 119.4486 56.4397 40.3475 174.5251 42 Y 4.8976 9.2680 122.5713 56.1211 41.3943 174.8850 43 V 4.8957 8.6056 123.8527 61.4072 33.4620 174.4956 44 I 5.2169 8.6983 122.1115 59.8148 40.7701 173.9008 45 Y 5.4687 8.5624 119.0125 56.9993 41.8647 173.1609 46 A 4.5671 8.3114 120.5550 50.5776 22.7103 175.6244 47 N 5.2778 8.6983 118.6474 51.7674 42.2944 176.6379 48 G 3.9551 7.5622 109.1161 47.4695 0.0000 176.4791 49 Q 4.3103 8.7645 123.1842 58.7294 28.9128 177.0774 50 L 4.3552 8.2528 121.8781 56.9241 42.0319 178.5256 51 A 3.8936 7.6566 120.0062 55.5536 18.3200 179.1944 52 Y 4.0852 7.8160 113.4776 60.7023 37.3950 178.3307 53 E 4.0235 8.1106 119.6547 59.0720 29.6885 178.5855 54 L 3.9675 8.4222 120.7090 58.2455 41.9730 178.4203 55 E 3.3303 7.7947 117.8911 59.0992 29.5662 178.7295 56 K 4.0731 7.9842 118.1564 59.8385 32.1386 178.4622 57 H 4.0115 8.4583 118.6451 59.8651 29.5372 176.6842 58 T 4.1394 7.9860 112.4227 63.8461 67.2435 174.8143 59 K 4.5414 8.4930 118.8949 56.3912 33.0008 176.2858 60 K 4.3611 7.9692 116.8281 56.2568 33.7551 175.5578 61 Y 5.0216 7.4567 115.7306 56.8240 42.0076 174.3140 62 K 4.7966 8.8405 122.3136 56.4099 33.5983 175.0988 63 T 5.2863 7.7989 107.1031 60.6674 71.7159 172.7917 64 I 4.8314 8.8455 122.9608 59.6109 42.3273 173.7663 65 S 5.3812 8.6947 122.6147 56.8579 66.7124 173.0382 66 I 4.7615 9.2519 117.0111 59.3132 42.0093 173.3477 67 E 4.7141 8.7415 123.6712 54.6966 31.9115 174.6448 68 G 4.0359 8.9653 115.8268 44.8742 0.0000 170.0191 69 I 5.0650 8.3541 119.6165 59.1593 41.0066 175.5117 70 L 4.5364 8.8409 127.5860 55.4442 42.3258 176.7342 71 R 4.9814 8.7450 119.8362 55.5066 35.2786 173.7825 72 T 5.9146 8.5255 109.8510 60.1057 72.1559 172.4936 73 Y 4.4697 8.2590 118.2480 57.5707 41.5479 175.3117 *80 I 4.1060 7.2989 113.5662 59.0074 39.6818 175.0245 81 W 5.1494 8.1036 120.3359 53.7360 31.4408 175.9043 82 K 4.6979 7.6574 119.9674 54.8799 36.1185 174.8613 83 T 5.2295 8.4669 118.6769 62.4691 70.5055 174.0609 84 T 4.9743 9.0152 121.6718 62.0028 73.9786 173.2297 85 I 4.5570 8.7903 124.6774 59.4036 38.9171 174.8209 86 E 3.2934 8.8920 129.8830 55.9089 30.4859 175.8933 87 I 4.0169 8.4678 129.8418 61.3425 37.0437 176.0951 88 V 4.0825 8.4780 127.3078 63.4096 33.1674 175.8065 89 K 4.2519 7.4353 119.5790 55.4090 35.6052 174.0380 90 I 4.3756 8.1233 128.5101 59.5445 37.9479 175.6577 91 F 4.6094 8.6668 127.1253 57.2606 40.0350 175.2350 92 N 4.5782 8.9618 120.8658 52.3296 38.8436 174.0386 93 P 4.1570 0.0000 0.0000 65.3213 31.0935 176.6714 94 K 4.3356 8.0297 119.0413 56.4825 31.7142 175.5458 95 N 5.0578 7.8712 113.2911 51.5173 42.3784 174.6364 96 E 4.4031 8.1908 120.2299 54.1894 28.9671 176.5366 97 I 3.5194 7.7233 122.5242 61.3179 36.9918 176.2226 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 8.30 4.39 0.00 2.00 2.04 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.57 0.00 2 L 8.61 3.82 0.00 1.76 1.62 0.93 0.71 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 3 N 8.55 4.52 0.00 2.61 2.65 0.00 0.00 7.00 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 4 R 8.13 4.43 0.00 1.64 1.46 0.00 3.28 0.00 0.00 3.15 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.58 0.00 5 V 7.93 4.12 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 0.86 0.00 0.00 0.84 0.00 0.00 6 F 8.67 5.34 0.00 3.01 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 7 L 8.91 4.87 0.00 1.60 1.33 0.50 0.02 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 8 E 7.94 5.71 0.00 2.10 1.91 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 2.18 2.15 0.00 9 G 8.20 4.21 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 0.00 10 E 8.58 4.88 0.00 2.18 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.38 2.56 0.00 11 I 8.30 4.12 1.96 0.00 0.00 1.00 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 0.61 0.98 0.00 0.00 12 E 9.06 4.64 0.00 2.07 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 0.00 2.16 2.23 0.00 13 S 7.18 4.72 0.00 3.86 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 14 S 8.07 4.87 0.00 3.07 3.65 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 15 C 7.46 4.76 0.00 2.96 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 16 W 8.94 5.14 0.00 3.29 3.28 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 17 S 9.02 4.33 0.00 3.88 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 18 V 8.53 3.59 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 0.79 0.00 0.00 0.93 0.00 0.00 19 K 8.04 4.43 0.00 1.75 1.77 0.00 1.98 0.00 0.00 1.73 0.00 0.00 3.00 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.36 1.44 7.81 20 K 8.13 4.33 0.00 1.81 1.42 0.00 1.65 0.00 0.00 1.59 0.00 0.00 2.59 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.37 1.38 7.81 21 T 8.44 4.19 4.29 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 1.30 0.00 0.00 22 G 7.95 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 0.00 0.00 0.00 0.00 23 F 8.20 4.30 0.00 1.51 2.34 0.00 0.00 0.00 0.00 0.00 0.00 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 8.35 4.82 0.00 1.46 1.38 0.79 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 25 V 8.60 4.51 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 1.09 0.00 0.00 0.78 0.00 0.00 26 T 8.62 4.90 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 27 I 9.42 5.14 2.14 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 1.35 0.75 1.14 0.00 0.00 28 K 8.65 5.68 0.00 1.64 2.00 0.00 1.59 0.00 0.00 2.19 0.00 0.00 2.94 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.62 1.31 7.81 29 Q 8.51 4.95 0.00 2.21 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.89 0.00 0.00 0.00 0.00 0.00 2.45 2.62 0.00 30 M 8.73 5.24 0.00 1.89 1.98 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 2.51 2.47 0.00 31 R 8.98 4.81 0.00 1.84 1.76 0.00 2.51 0.00 0.00 2.85 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.53 0.50 0.00 32 F 8.17 5.12 0.00 3.08 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 33 F 8.66 4.61 0.00 3.23 2.92 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 34 G 8.89 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 35 E 9.35 4.52 0.00 2.04 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 2.33 2.35 0.00 36 R 7.62 4.53 0.00 2.08 2.16 0.00 3.27 0.00 0.00 3.22 7.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 2.00 0.00 37 L 8.91 3.68 0.00 1.78 1.69 0.98 0.58 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 38 F 9.76 4.72 0.00 3.30 2.99 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 39 T 8.65 4.93 4.15 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 1.15 0.00 0.00 40 D 8.80 4.64 0.00 2.32 1.78 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 41 Y 7.92 5.05 0.00 2.76 2.76 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 0.00 0.00 0.00 42 Y 9.27 4.90 0.00 2.87 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 43 V 8.61 4.90 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 1.11 0.00 0.00 0.96 0.00 0.00 44 I 8.70 5.22 1.86 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 1.11 0.94 0.00 0.00 45 Y 8.56 5.47 0.00 2.93 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 46 A 8.31 4.57 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 47 N 8.70 5.28 0.00 2.78 2.82 0.00 0.00 7.03 7.95 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 48 G 7.56 3.96 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 0.00 0.00 0.00 49 Q 8.76 4.31 0.00 2.21 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.93 6.85 0.00 0.00 0.00 0.00 0.00 2.48 2.49 0.00 50 L 8.25 4.36 0.00 1.79 1.76 0.97 1.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 51 A 7.66 3.89 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 52 Y 7.82 4.09 0.00 3.15 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 53 E 8.11 4.02 0.00 2.24 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 2.45 2.61 0.00 54 L 8.42 3.97 0.00 1.86 1.88 1.00 0.93 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 55 E 7.79 3.33 0.00 1.16 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 1.88 0.00 56 K 7.98 4.07 0.00 2.08 1.85 0.00 1.78 0.00 0.00 1.59 0.00 0.00 2.93 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.48 1.67 7.81 57 H 8.46 4.01 0.00 3.28 3.55 0.00 5.59 0.00 0.00 0.00 0.00 6.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 T 7.99 4.14 4.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 59 K 8.49 4.54 0.00 1.82 1.80 0.00 1.70 0.00 0.00 1.78 0.00 0.00 3.13 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.42 1.67 7.81 60 K 7.97 4.36 0.00 1.26 1.57 0.00 1.36 0.00 0.00 1.55 0.00 0.00 2.22 0.00 0.00 2.62 0.00 0.00 0.00 0.00 1.05 0.21 7.81 61 Y 7.46 5.02 0.00 2.94 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 62 K 8.84 4.80 0.00 1.90 1.81 0.00 1.76 0.00 0.00 1.92 0.00 0.00 2.94 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.48 1.47 7.81 63 T 7.80 5.29 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 1.27 0.00 0.00 64 I 8.85 4.83 1.90 0.00 0.00 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 1.46 1.00 0.00 0.00 65 S 8.69 5.38 0.00 3.99 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 66 I 9.25 4.76 1.77 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 1.06 0.84 0.84 0.00 0.00 67 E 8.74 4.71 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 2.03 1.97 0.00 68 G 8.97 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 0.00 0.00 0.00 69 I 8.35 5.06 1.80 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.85 0.91 0.00 0.00 70 L 8.84 4.54 0.00 1.68 1.63 0.92 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 71 R 8.74 4.98 0.00 2.06 1.94 0.00 3.33 0.00 0.00 3.30 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 1.90 0.00 72 T 8.53 5.91 4.51 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 0.00 0.00 0.00 1.27 0.00 0.00 73 Y 8.26 4.47 0.00 2.99 3.14 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.30 4.11 1.97 0.00 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.86 0.94 0.00 0.00 81 W 8.10 5.15 0.00 3.18 3.12 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 82 K 7.66 4.70 0.00 1.02 1.51 0.00 1.54 0.00 0.00 1.77 0.00 0.00 2.76 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.29 1.14 7.81 83 T 8.47 5.23 4.30 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 1.32 0.00 0.00 84 T 9.02 4.97 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 1.54 0.00 0.00 85 I 8.79 4.56 1.90 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 1.14 1.33 0.87 0.00 0.00 86 E 8.89 3.29 0.00 1.98 1.71 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 2.01 1.58 0.00 87 I 8.47 4.02 1.74 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 0.98 0.73 0.78 0.00 0.00 88 V 8.48 4.08 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 0.65 0.00 0.00 0.82 0.00 0.00 89 K 7.44 4.25 0.00 1.67 1.24 0.00 1.73 0.00 0.00 1.78 0.00 0.00 3.05 0.00 0.00 3.11 0.00 0.00 0.00 0.00 0.68 1.24 7.81 90 I 8.12 4.38 1.85 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 1.24 0.63 0.91 0.00 0.00 91 F 8.67 4.61 0.00 3.09 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 92 N 8.96 4.58 0.00 2.80 2.76 0.00 0.00 6.75 7.71 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 93 P 0.00 4.16 0.00 1.72 1.62 0.00 3.75 0.00 0.00 3.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.44 0.00 94 K 8.03 4.34 0.00 1.91 1.83 0.00 1.64 0.00 0.00 1.73 0.00 0.00 3.12 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.46 1.45 7.81 95 N 7.87 5.06 0.00 2.84 2.55 0.00 0.00 6.75 7.68 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 96 E 8.19 4.40 0.00 1.86 1.82 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 2.17 2.19 0.00 97 I 7.72 3.52 1.49 0.00 0.00 0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 -0.19 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.