NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 S 4.6280 8.1933 115.5884 58.3697 64.0469 172.3218 3 V 5.0262 8.3999 118.4338 59.6623 36.0255 173.3784 4 T 4.6288 10.1155 120.9864 62.1033 71.8955 172.6619 5 Q 5.0846 8.7437 126.1003 53.5693 29.7776 174.8702 6 P 4.4046 0.0000 0.0000 64.6375 31.7459 176.2554 7 D 4.8637 7.3225 115.9335 52.2339 42.3750 176.2305 8 A 4.3792 8.6488 126.6574 54.7399 19.6323 177.0322 9 R 5.0531 7.6028 108.6829 55.4973 32.1713 175.1180 10 V 4.6543 8.7098 113.7236 59.9763 36.1261 174.5641 11 T 5.2206 8.4504 118.5319 62.0644 71.5627 173.8899 12 V 4.5829 8.4569 117.5543 59.7343 36.7021 174.8355 13 S 4.7364 8.5875 119.4338 57.7318 64.4439 173.4483 14 E 4.0749 9.1095 124.5001 58.3740 29.6876 177.7315 15 G 4.0055 9.0442 114.8400 44.5750 0.0000 173.4257 16 A 4.3012 7.8053 121.2233 51.6813 19.8643 176.8905 17 S 5.3114 8.3414 114.8531 57.4164 64.3219 173.7911 18 L 4.6646 8.9872 125.2532 53.1705 44.7643 174.6896 19 Q 4.9643 8.6138 126.5974 54.2402 31.5115 174.0956 20 L 4.7082 8.4340 126.5108 52.9926 44.2574 175.7853 21 R 4.9496 8.6978 123.0587 55.4847 31.8055 176.5380 22 C 5.3108 9.2207 122.0691 55.0730 44.2079 172.4370 23 K 5.3746 9.3127 125.4014 54.7422 35.0335 174.7512 24 Y 5.3976 8.3915 122.5057 55.3840 40.2887 175.6414 25 S 4.7150 8.8837 113.8771 57.9043 64.3972 173.6148 26 Y 4.1648 8.5895 122.4911 58.4304 38.8820 176.1070 27 S 4.2637 8.1588 121.4227 60.4812 64.1138 174.5718 28 A 4.1756 6.4999 122.6872 51.3303 19.9521 175.8266 29 T 3.6489 8.4527 113.7767 63.3309 68.2898 172.5927 30 P 3.8868 0.0000 0.0000 62.4372 31.1457 175.5167 31 Y 4.4350 7.8755 122.4628 56.4023 39.3920 174.7037 32 L 5.0319 7.9637 124.8019 52.8352 44.7226 175.9987 33 F 5.6330 9.5086 120.3317 55.8192 44.1946 173.4984 34 W 5.4659 9.6868 120.6821 55.3929 32.3073 174.3606 35 Y 5.4108 10.1964 122.1583 56.1287 41.4071 174.8730 36 V 4.3606 9.1123 121.4597 59.7390 34.5919 174.1821 37 Q 4.5922 8.8107 125.5437 54.4864 31.5360 174.0113 38 Y 4.8321 8.2364 124.2100 56.1985 39.9488 173.5959 39 P 4.3587 0.0000 0.0000 64.5817 31.9048 176.2595 40 R 3.9141 8.8158 118.2305 57.0947 27.6441 175.5707 41 Q 4.6656 7.8243 114.9893 53.7600 32.5836 175.0761 42 G 3.9640 8.3183 106.3566 44.9739 0.0000 171.9328 43 P 4.7798 0.0000 0.0000 62.7230 32.2192 176.0719 44 Q 4.8129 9.3796 122.4079 53.5298 32.2708 174.8173 45 L 3.0057 8.4596 125.5653 55.7030 41.8285 175.7889 46 L 4.4650 9.3588 129.6030 56.4649 43.0420 175.9279 47 L 4.6864 7.6250 116.5439 54.8725 43.8934 173.0751 48 K 5.0532 8.4487 117.3346 55.5118 35.7777 174.7045 49 Y 4.3309 8.8564 122.8813 56.4425 41.0150 173.7839 50 Y 4.4562 7.7329 122.2183 58.2308 40.5863 175.8713 51 S 4.3035 6.6175 110.8167 58.5225 66.6544 175.4138 52 G 4.0338 8.4843 106.7611 43.6746 0.0000 175.6879 53 D 4.4463 8.7976 126.3037 53.8602 41.2601 174.2677 54 P 4.5610 0.0000 0.0000 64.6462 32.7495 175.6378 55 V 4.7843 7.8706 121.0273 61.6386 32.4788 175.3122 56 V 4.6348 8.9906 121.9338 59.7718 34.5917 174.8160 57 Q 4.8107 8.7671 122.8548 54.7283 30.3733 175.4493 58 G 4.4499 8.9938 113.3352 43.8434 0.0000 172.8041 59 V 4.0813 7.7326 117.5969 61.4402 32.7791 174.9326 60 N 4.3743 9.5161 116.1609 55.0075 37.0362 174.8326 61 G 3.8030 8.4213 101.0790 45.7500 0.0000 173.8598 62 F 4.8733 7.8701 118.2416 56.2759 40.9405 174.7938 63 E 5.2457 9.0261 118.6374 55.2054 33.4762 173.7558 64 A 4.8739 8.9027 120.9541 50.4827 23.0739 174.8134 65 E 5.0497 8.5684 120.0813 54.1040 32.2237 175.0012 66 F 4.9867 9.4726 131.3426 58.3757 40.3217 174.4979 67 S 3.9356 8.6921 120.6666 56.1187 64.2437 174.2899 68 K 3.7636 7.7037 129.3944 59.3829 32.3008 179.0747 69 S 4.0403 7.8719 111.6556 61.1401 62.9065 174.6043 70 N 4.3326 7.8074 116.8311 53.2903 39.7193 174.3273 71 S 3.1772 7.4643 114.0368 59.5063 60.8315 170.8411 72 S 5.2308 8.0174 113.3075 56.7487 67.2041 175.1242 73 F 5.8149 8.5486 121.0453 57.7893 38.9915 173.8714 74 H 4.8269 8.1312 118.8934 55.9368 30.4059 176.1050 75 L 4.3113 8.7652 125.8495 54.1517 43.7672 175.2769 76 R 5.0263 9.0427 124.3639 54.4726 34.1665 173.4363 77 K 4.5229 8.6071 126.2784 54.3687 34.8283 176.3242 78 A 3.7807 8.7378 130.6204 54.8379 18.5859 176.7598 79 S 4.7079 7.5246 112.1011 56.6077 65.4875 173.2244 80 V 4.1039 8.9121 122.3620 61.7281 32.6958 176.2776 81 H 5.0172 9.2566 122.4541 54.3549 30.8642 176.3795 82 R 3.9273 8.5669 118.9733 59.5043 30.0399 177.7316 83 S 4.5831 8.0915 109.1450 59.1398 62.9326 174.0776 84 D 4.9531 7.7989 120.2319 55.1436 41.0539 176.5532 85 S 4.8232 8.2961 116.2641 59.1487 63.2929 173.5745 86 A 4.3274 8.1101 125.4407 51.9927 23.1748 173.7830 87 V 4.7212 7.5548 116.8218 61.5493 33.9791 174.7034 88 Y 5.0879 8.8765 125.3965 56.2092 40.8390 174.5475 89 F 5.2090 9.8267 122.7796 55.8313 42.3420 173.7112 90 C 4.2287 8.5766 122.9554 55.5208 43.3182 171.9592 91 A 5.2435 8.9618 126.1980 50.2039 22.8193 175.1696 92 V 4.8342 8.2108 118.7917 59.5991 35.0002 175.0599 93 S 4.4490 8.6756 118.5126 58.0602 63.7934 172.7777 *99 H 4.6225 8.6098 124.4687 56.9809 29.1847 172.1416 100 Q 3.4921 9.9776 124.4471 56.3647 26.9905 175.4221 101 G 3.7712 8.0650 103.3495 45.8378 0.0000 175.1339 102 R 4.3260 7.6228 119.5472 57.4290 31.0141 175.3681 103 Y 4.6249 6.7383 113.5958 56.5307 40.9369 172.7554 104 L 4.5342 8.5625 119.4552 53.6760 43.4900 176.4131 105 T 4.5678 8.3150 119.8961 61.9820 70.5564 173.6117 106 F 5.0743 8.7459 125.0762 55.7747 40.5207 176.1309 107 G 4.1768 9.4369 110.5819 45.7468 0.0000 174.3657 108 S 4.3344 8.8534 113.3922 59.1161 63.5110 175.6109 109 G 3.5879 8.0085 106.4887 45.9214 0.0000 172.9555 110 T 4.7555 8.2394 115.9468 61.1947 72.3642 173.4614 111 K 4.5213 8.8314 129.0010 56.2994 33.9123 175.5658 112 V 4.8852 9.5824 127.9967 61.2514 34.2012 173.9870 113 I 4.6725 8.5687 129.0054 59.6913 39.3017 174.8350 114 V 4.3372 8.3634 128.4065 61.3069 32.3589 175.4026 115 L 4.3953 8.7594 130.4053 53.3767 42.6040 175.9380 116 P 4.8818 0.0000 0.0000 62.2890 31.5882 176.0278 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 S 8.19 4.63 0.00 4.02 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 3 V 8.40 5.03 2.12 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 0.83 0.00 0.00 1.01 0.00 0.00 4 T 10.12 4.63 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 1.27 0.00 0.00 5 Q 8.74 5.08 0.00 2.08 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.90 0.00 0.00 0.00 0.00 0.00 2.64 2.39 0.00 6 P 0.00 4.40 0.00 2.21 2.23 0.00 4.03 0.00 0.00 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.05 0.00 7 D 7.32 4.86 0.00 2.69 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 8 A 8.65 4.38 1.31 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 0.00 0.00 0.00 9 R 7.60 5.05 0.00 1.85 1.88 0.00 3.00 0.00 0.00 3.24 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.66 0.00 10 V 8.71 4.65 2.06 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 0.82 0.00 0.00 0.90 0.00 0.00 11 T 8.45 5.22 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 1.27 0.00 0.00 12 V 8.46 4.58 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 0.67 0.00 0.00 0.91 0.00 0.00 13 S 8.59 4.74 0.00 3.77 3.76 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 14 E 9.11 4.07 0.00 2.06 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 2.28 2.27 0.00 15 G 9.04 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 0.00 0.00 0.00 16 A 7.81 4.30 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 17 S 8.34 5.31 0.00 3.71 3.72 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 18 L 8.99 4.66 0.00 1.56 1.32 0.81 0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.00 0.00 0.00 0.00 0.00 0.00 19 Q 8.61 4.96 0.00 1.97 1.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.72 6.47 0.00 0.00 0.00 0.00 0.00 2.10 2.24 0.00 20 L 8.43 4.71 0.00 1.01 1.45 0.33 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.00 0.00 0.00 0.00 0.00 0.00 21 R 8.70 4.95 0.00 1.76 1.96 0.00 3.13 0.00 0.00 3.07 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.52 0.00 22 C 9.22 5.31 0.00 3.21 3.41 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 23 K 9.31 5.37 0.00 1.77 1.65 0.00 1.69 0.00 0.00 1.67 0.00 0.00 3.07 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.49 1.42 7.81 24 Y 8.39 5.40 0.00 3.17 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 25 S 8.88 4.72 0.00 3.90 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 26 Y 8.59 4.16 0.00 2.99 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 27 S 8.16 4.26 0.00 3.93 3.89 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 28 A 6.50 4.18 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 29 T 8.45 3.65 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 0.53 0.00 0.00 30 P 0.00 3.89 0.00 1.45 1.44 0.00 3.49 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.97 0.00 31 Y 7.88 4.44 0.00 2.88 2.75 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 32 L 7.96 5.03 0.00 0.42 0.69 0.34 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 33 F 9.51 5.63 0.00 3.11 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 34 W 9.69 5.47 0.00 3.32 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 35 Y 10.20 5.41 0.00 3.15 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 36 V 9.11 4.36 1.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.57 0.00 0.00 -0.39 0.00 0.00 37 Q 8.81 4.59 0.00 2.15 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.93 0.00 0.00 0.00 0.00 0.00 2.24 2.37 0.00 38 Y 8.24 4.83 0.00 2.98 2.81 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 39 P 0.00 4.36 0.00 2.09 2.05 0.00 4.00 0.00 0.00 3.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.20 0.00 40 R 8.82 3.91 0.00 1.98 2.02 0.00 3.16 0.00 0.00 3.24 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.65 0.00 41 Q 7.82 4.67 0.00 2.32 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.95 0.00 0.00 0.00 0.00 0.00 2.32 2.45 0.00 42 G 8.32 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 43 P 0.00 4.78 0.00 1.77 1.85 0.00 3.46 0.00 0.00 3.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.74 0.00 44 Q 9.38 4.81 0.00 1.95 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.97 0.00 0.00 0.00 0.00 0.00 2.34 2.47 0.00 45 L 8.46 3.01 0.00 1.22 1.43 0.85 0.97 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 46 L 9.36 4.47 0.00 1.97 1.68 0.76 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.00 0.00 0.00 0.00 0.00 0.00 47 L 7.62 4.69 0.00 1.88 1.80 1.18 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 48 K 8.45 5.05 0.00 0.94 1.67 0.00 1.26 0.00 0.00 1.64 0.00 0.00 2.13 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.11 0.78 7.81 49 Y 8.86 4.33 0.00 3.00 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 50 Y 7.73 4.46 0.00 2.69 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 51 S 6.62 4.30 0.00 3.87 3.62 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.48 4.03 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 0.00 0.00 0.00 53 D 8.80 4.45 0.00 2.72 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 54 P 0.00 4.56 0.00 2.29 2.40 0.00 3.81 0.00 0.00 3.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.02 0.00 55 V 7.87 4.78 2.13 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 0.81 0.00 0.00 0.96 0.00 0.00 56 V 8.99 4.63 2.20 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 1.02 0.00 0.00 1.31 0.00 0.00 57 Q 8.77 4.81 0.00 1.96 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.76 6.70 0.00 0.00 0.00 0.00 0.00 2.32 2.32 0.00 58 G 8.99 4.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.73 4.08 2.14 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 0.80 0.00 0.00 0.98 0.00 0.00 60 N 9.52 4.37 0.00 3.02 3.23 0.00 0.00 7.04 7.98 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 61 G 8.42 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 62 F 7.87 4.87 0.00 3.09 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 63 E 9.03 5.25 0.00 2.09 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 2.21 0.00 64 A 8.90 4.87 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 E 8.57 5.05 0.00 2.07 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 2.18 2.23 0.00 66 F 9.47 4.99 0.00 2.18 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 0.00 0.00 0.00 0.00 67 S 8.69 3.94 0.00 3.73 3.53 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 0.00 0.00 0.00 0.00 68 K 7.70 3.76 0.00 1.81 1.61 0.00 1.87 0.00 0.00 2.12 0.00 0.00 3.13 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.56 1.50 7.81 69 S 7.87 4.04 0.00 3.96 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 70 N 7.81 4.33 0.00 2.64 2.78 0.00 0.00 7.34 7.22 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 71 S 7.46 3.18 0.00 3.75 3.36 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 0.00 72 S 8.02 5.23 0.00 3.75 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 0.00 73 F 8.55 5.81 0.00 3.11 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 74 H 8.13 4.83 0.00 3.16 3.18 0.00 5.68 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 75 L 8.77 4.31 0.00 0.27 0.39 0.44 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.00 0.00 0.00 0.00 0.00 0.00 76 R 9.04 5.03 0.00 1.71 1.58 0.00 3.02 0.00 0.00 3.16 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 1.45 0.00 77 K 8.61 4.52 0.00 0.83 1.19 0.00 0.61 0.00 0.00 1.20 0.00 0.00 2.85 0.00 0.00 2.60 0.00 0.00 0.00 0.00 0.95 0.97 7.81 78 A 8.74 3.78 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 79 S 7.52 4.71 0.00 3.81 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 80 V 8.91 4.10 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 0.60 0.00 0.00 0.96 0.00 0.00 81 H 9.26 5.02 0.00 3.09 3.24 0.00 5.63 0.00 0.00 0.00 0.00 6.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 R 8.57 3.93 0.00 1.86 1.94 0.00 3.18 0.00 0.00 3.40 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.64 0.00 83 S 8.09 4.58 0.00 3.98 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 84 D 7.80 4.95 0.00 2.96 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 85 S 8.30 4.82 0.00 3.91 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 86 A 8.11 4.33 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 V 7.55 4.72 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 0.25 0.00 0.00 0.90 0.00 0.00 88 Y 8.88 5.09 0.00 3.02 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 89 F 9.83 5.21 0.00 3.11 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 90 C 8.58 4.23 0.00 1.95 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 91 A 8.96 5.24 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 V 8.21 4.83 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 0.53 0.00 0.00 0.38 0.00 0.00 93 S 8.68 4.45 0.00 4.01 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 0.00 *99 H 8.61 4.62 0.00 2.76 2.11 0.00 6.10 0.00 0.00 0.00 0.00 6.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 Q 9.98 3.49 0.00 2.10 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.59 5.68 0.00 0.00 0.00 0.00 0.00 2.31 2.39 0.00 101 G 8.07 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 0.00 102 R 7.62 4.33 0.00 1.82 2.12 0.00 3.28 0.00 0.00 3.30 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.67 0.00 103 Y 6.74 4.62 0.00 2.87 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 0.00 104 L 8.56 4.53 0.00 1.06 0.69 0.24 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 105 T 8.31 4.57 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 1.26 0.00 0.00 106 F 8.75 5.07 0.00 2.81 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 0.00 107 G 9.44 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 0.00 0.00 0.00 0.00 108 S 8.85 4.33 0.00 4.07 4.09 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 0.00 109 G 8.01 3.59 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 0.00 0.00 0.00 110 T 8.24 4.76 4.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 111 K 8.83 4.52 0.00 1.87 1.69 0.00 1.60 0.00 0.00 1.60 0.00 0.00 2.84 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.47 1.42 7.81 112 V 9.58 4.89 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 0.94 0.00 0.00 0.83 0.00 0.00 113 I 8.57 4.67 1.89 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 1.14 0.50 0.94 0.00 0.00 114 V 8.36 4.34 2.13 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 0.80 0.00 0.00 1.06 0.00 0.00 115 L 8.76 4.40 0.00 1.64 1.60 0.92 0.82 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 0.00 116 P 0.00 4.88 0.00 2.17 2.03 0.00 3.41 0.00 0.00 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.92 0.00 * Residues marked with a * may have inaccurate shift predictions.