NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 K 4.3530 8.2993 120.1283 55.2402 34.9064 176.0737 3 S 4.2968 7.6118 111.8752 58.7799 65.2885 173.3957 4 T 4.2267 9.2351 116.6991 62.1777 70.4738 174.0354 5 P 4.0586 0.0000 0.0000 65.4232 31.6737 178.4772 6 F 3.7130 7.6310 115.7792 57.9507 39.4987 176.0225 7 F 4.9550 7.0413 119.3485 55.4182 41.4575 174.7871 8 Y 4.2467 8.5622 122.7556 57.0518 38.8227 174.8220 9 P 4.1809 0.0000 0.0000 66.0262 31.3530 178.3113 10 E 3.9148 8.3416 116.4555 59.6351 29.3020 179.3647 11 A 3.7961 8.1940 120.4224 55.1463 18.3884 179.7647 12 I 3.4012 7.5070 117.7526 64.3221 37.2390 178.4764 13 V 3.5609 8.4509 119.9323 66.0203 31.1085 177.6896 14 L 3.8802 7.8606 118.4555 58.0764 42.0703 178.2948 15 A 3.9984 7.9422 120.6500 55.6573 18.0860 179.3608 16 Y 3.7342 8.1426 113.6691 60.7503 38.1756 178.1384 17 L 4.1095 7.9800 121.5233 56.8935 42.2970 176.4268 18 Y 4.1973 7.1838 119.6138 57.4970 39.3725 176.4936 19 D 4.4791 7.6307 126.6958 53.8432 39.1317 176.2786 20 N 4.9113 8.8583 125.3344 52.4480 39.5659 175.4699 21 E 4.0506 7.9100 118.1329 57.8743 30.0385 177.7448 22 G 3.4346 7.8969 112.3250 44.6780 0.0000 173.5022 23 I 3.7222 7.3559 120.0970 60.2322 38.8193 175.0170 24 A 4.6379 8.4861 128.1373 52.0992 19.7383 178.4019 25 T 3.9634 8.7965 122.9306 67.1885 68.8019 175.8532 26 Y 4.1691 8.2627 120.3799 61.1619 38.8765 177.9510 27 D 4.2075 8.2633 119.0610 57.1252 40.8759 178.3904 28 L 3.9669 8.0667 121.0961 58.0016 41.9890 178.1226 29 Y 3.0366 7.6076 119.5238 60.3852 38.3233 178.2830 30 K 3.3907 7.1924 117.4619 59.2506 32.3073 179.1183 31 K 3.9645 7.6268 118.2365 59.4556 32.0049 179.2516 32 V 2.7049 7.4822 118.3815 66.0640 31.3430 177.6648 33 N 4.3418 7.9757 117.4293 55.5540 38.3362 176.6338 34 A 3.8588 7.2695 121.8677 54.9196 18.5550 178.6360 35 E 4.2923 7.8812 114.2644 56.3059 31.3355 176.2327 36 F 4.5824 7.9169 117.5984 54.1283 39.6780 172.5360 37 P 5.3209 0.0000 0.0000 61.9841 32.1313 176.6351 *39 S 4.4291 8.2289 115.2652 58.4027 65.3869 175.0403 40 T 3.7331 8.1975 112.3225 64.6289 68.4727 176.3169 41 A 4.0436 8.0700 123.1525 55.4735 18.4980 179.4461 42 T 3.8878 8.0493 113.9644 66.7456 68.4888 176.4500 43 F 4.0686 8.6349 122.5922 61.8597 39.4356 176.8828 44 Y 3.9487 8.9446 116.5180 60.9030 37.6078 178.1716 45 D 4.4304 8.4619 119.8841 57.4903 40.9060 178.8406 46 A 3.9866 7.8417 121.0691 54.8376 18.3773 179.3950 47 K 3.6287 7.9069 118.5054 59.4666 32.1033 178.7380 48 K 3.9307 8.2346 119.7329 59.5444 32.1881 178.2766 49 F 4.1025 8.3430 120.7495 61.5762 39.3599 177.1014 50 L 4.3102 8.4066 118.5240 57.9031 41.4461 179.7124 51 I 4.6107 8.1790 121.4484 63.8953 36.9001 178.4496 52 Q 4.0332 8.1414 117.5552 58.3808 28.5810 176.9522 53 E 4.2049 8.0560 119.4826 55.2438 29.6167 176.1195 54 G 3.7288 7.4798 104.4707 46.4869 0.0000 174.8884 55 F 4.5294 8.2032 121.1018 58.8506 40.3615 175.9931 56 V 5.1519 7.9808 117.2143 60.7117 35.1203 174.4827 57 K 4.9595 9.0816 124.7171 55.0428 35.6199 174.3699 58 E 5.0864 8.8640 124.1483 55.4133 30.8545 175.3137 59 R 4.7901 9.2777 125.1346 54.4029 35.0753 174.2598 60 Q 5.1699 8.7386 123.9730 55.2402 29.6404 174.8626 61 E 4.7397 8.5188 125.5676 55.5078 33.1881 175.6756 62 R 3.6432 9.6812 119.3075 57.2831 28.9854 175.7386 63 G 3.7654 8.8764 98.4322 45.1585 0.0000 173.7547 64 E 4.6201 7.4668 114.6847 54.8978 33.5475 174.4179 65 K 4.4213 8.4154 124.1190 56.1800 33.1945 175.8015 66 R 5.0224 9.0525 125.1718 54.2854 33.0601 175.2496 67 L 5.1349 8.1944 123.2645 53.5016 44.1118 175.2478 68 Y 5.0387 9.2418 119.8139 56.3372 43.0212 173.8618 69 L 5.0736 8.3876 120.8107 53.4657 43.2783 177.1016 70 T 4.1169 8.6183 118.8973 61.8701 68.8466 175.0263 71 E 4.0073 8.8923 122.6520 59.3087 29.2777 179.3474 72 K 4.0527 8.1844 119.3355 59.6514 32.2140 178.8835 73 G 3.9322 8.1008 105.4770 47.4610 0.0000 175.2936 74 K 4.0701 8.4224 122.1683 59.6138 31.8109 178.7019 75 L 4.1336 7.9256 118.6818 57.8852 41.5969 179.5006 76 F 4.4712 8.2917 120.3228 61.2752 39.4029 176.8790 77 A 3.7302 8.5064 120.8786 55.3205 18.2421 179.1817 78 I 2.9982 6.9252 116.7774 64.8395 37.1996 178.7436 79 S 4.1269 7.6082 114.1888 61.2255 62.8131 176.5340 80 L 3.7180 7.6884 122.5610 57.5008 41.3833 179.1190 81 K 3.6145 8.2377 119.7738 59.7327 31.9508 178.5774 82 T 3.7348 7.6120 115.1566 66.6594 68.3629 176.1314 83 A 4.0472 7.6855 121.8001 55.4433 18.3857 179.7761 84 I 3.4590 7.5056 118.1367 64.3550 37.0734 178.5076 85 E 3.9698 8.5476 119.7910 59.8671 29.4567 179.6028 86 T 3.9021 8.4030 116.0917 66.5985 68.3767 175.9946 87 Y 4.3395 8.4459 121.8385 60.9170 38.6923 178.3326 88 K 3.6953 8.2335 118.1541 59.7252 32.2566 179.1387 89 Q 4.1049 7.9292 116.8934 58.4104 28.6277 178.4473 90 I 3.9366 7.2548 120.2051 63.9567 37.4428 176.5966 91 K 4.1384 7.8117 122.6740 56.7318 32.0024 176.6524 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 8.30 4.35 0.00 1.78 1.89 0.00 1.70 0.00 0.00 1.73 0.00 0.00 3.01 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.37 1.42 7.81 3 S 7.61 4.30 0.00 4.08 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 4 T 9.24 4.23 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 1.70 0.00 0.00 5 P 0.00 4.06 0.00 1.84 1.72 0.00 3.90 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 2.41 2.16 0.00 6 F 7.63 3.71 0.00 1.51 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 0.00 0.00 0.00 0.00 7 F 7.04 4.95 0.00 2.92 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 8 Y 8.56 4.25 0.00 3.08 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 9 P 0.00 4.18 0.00 2.16 2.18 0.00 3.85 0.00 0.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.20 2.29 0.00 10 E 8.34 3.91 0.00 1.95 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 1.56 2.15 0.00 11 A 8.19 3.80 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 12 I 7.51 3.40 1.85 0.00 0.00 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.83 0.37 0.53 0.00 0.00 13 V 8.45 3.56 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 0.80 0.00 0.00 0.74 0.00 0.00 14 L 7.86 3.88 0.00 1.65 1.47 0.99 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 15 A 7.94 4.00 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 0.00 0.00 0.00 0.00 0.00 16 Y 8.14 3.73 0.00 3.18 3.11 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 17 L 7.98 4.11 0.00 1.93 1.90 0.95 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 18 Y 7.18 4.20 0.00 2.90 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 19 D 7.63 4.48 0.00 2.48 2.25 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 0.00 20 N 8.86 4.91 0.00 2.71 2.78 0.00 0.00 7.02 7.53 0.00 0.00 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 E 7.91 4.05 0.00 1.94 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 2.39 2.29 0.00 22 G 7.90 3.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.36 3.72 2.03 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 1.24 1.32 0.90 0.00 0.00 24 A 8.49 4.64 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.80 3.96 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 1.39 0.00 0.00 26 Y 8.26 4.17 0.00 3.09 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 27 D 8.26 4.21 0.00 2.91 2.69 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 28 L 8.07 3.97 0.00 1.83 2.04 1.03 0.79 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 29 Y 7.61 3.04 0.00 1.61 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 30 K 7.19 3.39 0.00 1.56 1.65 0.00 1.56 0.00 0.00 1.16 0.00 0.00 2.54 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.15 1.03 7.81 31 K 7.63 3.96 0.00 2.02 1.88 0.00 1.72 0.00 0.00 1.62 0.00 0.00 3.02 0.00 0.00 3.35 0.00 0.00 0.00 0.00 1.46 1.42 7.81 32 V 7.48 2.70 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 0.86 0.00 0.00 0.92 0.00 0.00 33 N 7.98 4.34 0.00 1.78 2.34 0.00 0.00 6.63 9.00 0.00 0.00 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 A 7.27 3.86 1.26 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 35 E 7.88 4.29 0.00 1.96 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 2.24 2.34 0.00 36 F 7.92 4.58 0.00 3.13 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 37 P 0.00 5.32 0.00 2.05 1.98 0.00 3.76 0.00 0.00 4.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 2.07 0.00 *39 S 8.23 4.43 0.00 4.13 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 40 T 8.20 3.73 4.23 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 0.69 0.00 0.00 41 A 8.07 4.04 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.05 3.89 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 1.30 0.00 0.00 43 F 8.63 4.07 0.00 3.45 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 44 Y 8.94 3.95 0.00 3.31 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 45 D 8.46 4.43 0.00 3.11 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 46 A 7.84 3.99 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 K 7.91 3.63 0.00 1.30 1.85 0.00 1.70 0.00 0.00 1.58 0.00 0.00 3.00 0.00 0.00 3.39 0.00 0.00 0.00 0.00 1.44 1.37 7.81 48 K 8.23 3.93 0.00 2.02 2.09 0.00 1.75 0.00 0.00 1.64 0.00 0.00 2.96 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.52 1.52 7.81 49 F 8.34 4.10 0.00 3.26 3.17 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 0.00 0.00 0.00 50 L 8.41 4.31 0.00 1.81 1.87 0.90 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 51 I 8.18 4.61 2.02 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.75 0.93 0.00 0.00 52 Q 8.14 4.03 0.00 2.14 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.11 7.04 0.00 0.00 0.00 0.00 0.00 2.58 2.26 0.00 53 E 8.06 4.20 0.00 1.26 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 2.12 2.18 0.00 54 G 7.48 3.73 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 0.00 0.00 0.00 55 F 8.20 4.53 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 V 7.98 5.15 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 1.13 0.00 0.00 1.02 0.00 0.00 57 K 9.08 4.96 0.00 1.88 1.90 0.00 1.38 0.00 0.00 1.60 0.00 0.00 2.78 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.36 1.47 7.81 58 E 8.86 5.09 0.00 2.07 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 2.32 2.59 0.00 59 R 9.28 4.79 0.00 1.84 1.80 0.00 3.33 0.00 0.00 3.13 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.68 0.00 60 Q 8.74 5.17 0.00 2.12 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.67 6.75 0.00 0.00 0.00 0.00 0.00 2.37 2.27 0.00 61 E 8.52 4.74 0.00 2.12 1.86 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 2.49 2.51 0.00 62 R 9.68 3.64 0.00 1.94 1.99 0.00 3.37 0.00 0.00 3.26 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.63 0.00 63 G 8.88 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 E 7.47 4.62 0.00 2.10 1.86 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 2.17 2.29 0.00 65 K 8.42 4.42 0.00 1.85 1.93 0.00 1.74 0.00 0.00 1.95 0.00 0.00 2.98 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.81 1.54 7.81 66 R 9.05 5.02 0.00 2.06 1.60 0.00 3.43 0.00 0.00 3.16 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.92 0.00 67 L 8.19 5.13 0.00 1.53 1.53 0.98 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 68 Y 9.24 5.04 0.00 2.92 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 69 L 8.39 5.07 0.00 1.74 1.73 1.09 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 70 T 8.62 4.12 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 1.47 0.00 0.00 71 E 8.89 4.01 0.00 2.06 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 2.43 2.38 0.00 72 K 8.18 4.05 0.00 1.76 1.76 0.00 1.40 0.00 0.00 0.61 0.00 0.00 2.68 0.00 0.00 2.68 0.00 0.00 0.00 0.00 1.47 1.40 7.81 73 G 8.10 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 74 K 8.42 4.07 0.00 2.21 1.95 0.00 1.74 0.00 0.00 1.73 0.00 0.00 2.98 0.00 0.00 3.22 0.00 0.00 0.00 0.00 1.65 1.68 7.81 75 L 7.93 4.13 0.00 1.88 1.77 0.96 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 76 F 8.29 4.47 0.00 3.22 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 77 A 8.51 3.73 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 6.93 3.00 1.84 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 0.68 0.26 0.72 0.00 0.00 79 S 7.61 4.13 0.00 4.03 4.16 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 80 L 7.69 3.72 0.00 1.50 1.37 0.16 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.56 0.00 0.00 0.00 0.00 0.00 0.00 81 K 8.24 3.61 0.00 1.62 1.73 0.00 1.44 0.00 0.00 1.71 0.00 0.00 3.05 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.30 1.29 7.81 82 T 7.61 3.73 4.34 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 1.19 0.00 0.00 83 A 7.69 4.05 1.50 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 0.00 0.00 84 I 7.51 3.46 1.54 0.00 0.00 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.36 0.89 0.00 0.00 85 E 8.55 3.97 0.00 2.17 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 2.36 2.45 0.00 86 T 8.40 3.90 4.49 0.00 0.00 0.00 0.00 0.00 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 87 Y 8.45 4.34 0.00 3.31 3.47 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 0.00 0.00 0.00 0.00 88 K 8.23 3.70 0.00 1.91 1.83 0.00 1.78 0.00 0.00 1.87 0.00 0.00 3.20 0.00 0.00 3.16 0.00 0.00 0.00 0.00 1.59 1.90 7.81 89 Q 7.93 4.10 0.00 2.18 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.98 0.00 0.00 0.00 0.00 0.00 2.38 2.53 0.00 90 I 7.25 3.94 2.12 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 1.52 0.47 0.93 0.00 0.00 91 K 7.81 4.14 0.00 1.55 1.54 0.00 0.61 0.00 0.00 1.00 0.00 0.00 2.97 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.27 0.90 7.81 * Residues marked with a * may have inaccurate shift predictions.