NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4412 8.3049 118.1958 54.6269 32.5446 174.7262 2 D 4.3946 8.2975 119.1684 53.5070 41.4507 175.1660 3 L 4.2495 8.8574 121.8281 54.5556 43.2993 176.9014 4 M 4.2703 8.3775 120.3307 55.7571 32.6752 175.6181 5 A 4.2208 9.6359 124.3406 50.0629 22.9455 174.7479 6 Y 4.8110 7.3065 115.6332 55.7798 41.5453 174.7945 7 W 5.1362 9.1525 124.2920 54.6273 32.5567 174.3996 8 L 4.6091 9.3724 128.2519 54.7612 43.0968 174.9751 9 C 4.8017 9.0145 124.6111 57.8761 30.3673 172.9949 10 I 4.7472 8.4902 126.1294 61.0190 37.6959 175.2611 11 T 4.9075 9.4731 121.6611 60.9549 72.0516 171.2503 12 N 5.4495 8.4665 119.8062 50.8819 40.4835 175.4918 13 E 4.6876 8.8432 118.5331 59.3430 29.5407 179.3602 14 D 4.5181 8.1693 118.2708 57.5939 40.9984 178.3668 15 N 4.7021 9.1876 116.8250 55.2795 38.4829 177.3862 16 W 4.4261 8.3651 130.5778 60.5225 30.9361 177.9875 17 K 3.4607 7.7297 117.0262 59.2348 31.4242 179.5618 18 V 3.4865 7.2977 117.1759 65.9695 31.4862 178.1624 19 I 3.8808 7.9916 119.8243 64.2802 36.7180 178.3332 20 K 3.7048 7.3123 121.0802 58.6144 31.9110 178.1820 21 E 4.0186 7.5780 118.1513 58.8566 29.8261 178.1387 22 K 4.1147 8.3868 116.2543 55.6172 33.6020 176.6129 23 K 3.8910 8.2287 118.6538 57.2422 29.9568 174.7356 24 I 5.2074 7.3595 116.3071 59.4707 41.8790 176.0834 25 W 5.0394 9.1784 135.0000 55.7005 33.3331 174.4974 26 G 4.2145 6.9237 111.9734 44.6183 0.0000 171.4756 27 V 4.6460 8.4733 113.3820 59.0807 36.5922 175.2100 28 A 4.5519 8.6515 124.5460 50.9200 20.1489 178.0580 29 E 3.9415 8.9474 120.1212 59.6192 29.5086 179.2994 30 R 3.6302 7.8465 116.5739 58.8077 30.2707 176.2715 31 Y 4.8030 7.7728 114.1534 57.3584 38.5336 177.6580 32 K 3.6973 7.8320 123.6215 59.8087 32.0387 178.4448 33 N 4.1596 7.9397 117.1970 56.6253 39.1024 176.4626 34 T 4.0772 7.6907 116.7928 66.4015 68.8029 176.9986 35 I 3.4757 7.5528 119.7947 63.7506 37.8360 177.0587 36 N 4.4102 8.0094 116.1429 54.9542 38.4015 176.3307 37 K 4.2250 7.4932 118.7524 56.2336 32.8870 177.1483 38 V 4.0784 6.8897 120.0773 62.1989 32.3696 174.9688 39 K 4.7164 8.6998 123.1966 54.5431 35.8021 175.7926 40 V 3.9697 8.2626 119.4396 64.8241 31.6896 175.9554 41 G 4.0780 8.8429 115.2917 44.9761 0.0000 173.5534 42 D 4.6214 8.0579 119.3838 54.2189 42.4980 175.3353 43 K 5.1258 8.5134 119.0005 54.7323 35.4391 175.3284 44 L 5.2439 9.1893 124.0865 53.0768 44.7710 175.4407 45 I 4.9253 9.0280 124.7325 59.6232 39.5884 174.9447 46 I 4.4227 8.8825 129.7758 61.0319 38.3991 174.4596 47 Y 4.8689 9.2143 129.7006 55.7906 41.0557 173.7481 48 E 5.1279 8.7611 129.1238 54.1335 31.1729 175.1830 49 I 4.0684 8.4672 121.6070 61.2316 38.1423 175.8621 50 Q 3.9979 8.6603 124.7390 56.4251 30.2145 175.5064 51 R 4.4635 8.6068 125.7995 54.9355 31.3454 175.7818 52 S 4.8179 8.5644 122.7654 58.4085 64.4019 173.5271 53 G 3.8217 8.7188 106.0052 44.2904 0.0000 174.3680 54 K 4.0545 8.5901 116.8419 58.7354 32.3756 177.3849 55 D 4.9894 7.7209 118.8581 52.8461 40.9040 175.9946 56 Y 4.5262 7.6038 120.0137 58.6204 40.3126 175.5391 57 K 4.3668 8.1965 126.7164 53.4957 35.3451 173.9131 58 P 4.5300 0.0000 0.0000 61.0456 32.4436 174.1832 59 P 4.1776 0.0000 0.0000 63.0789 32.5928 174.5926 60 Y 5.4290 8.3046 120.9862 56.3103 41.3428 174.9296 61 I 4.6362 8.7669 124.7237 60.4340 37.9955 176.6942 62 R 3.6441 8.8161 128.2469 58.1151 31.2831 176.7769 63 G 4.1139 7.2272 104.0690 46.0647 0.0000 172.1311 64 V 5.2883 8.1110 119.3312 61.3405 34.3801 174.0110 65 Y 5.2391 9.3516 123.5282 56.3018 42.4130 173.5266 66 E 4.9925 9.2717 122.7521 54.5644 32.1865 175.0643 67 V 4.2850 8.8351 127.7168 62.7202 32.6132 176.3397 68 V 4.8414 8.7140 120.5559 60.8299 32.8165 175.3036 69 S 4.8529 7.9488 113.8670 56.8649 65.7886 173.6330 70 E 4.3050 8.7245 119.3714 55.5757 30.4206 176.4395 71 V 4.1891 8.2068 120.0210 63.2729 32.1093 174.4514 72 Y 5.0375 8.9535 125.1814 55.1238 42.0749 173.6975 73 K 4.7325 8.6474 120.9195 54.6601 34.4097 174.9584 74 D 4.5905 8.8640 127.1351 53.5698 44.5929 175.4172 75 S 4.5511 8.7534 121.3911 58.0744 63.4463 174.5039 76 S 4.1345 8.3970 117.0861 57.9686 63.0506 174.1544 77 K 4.1807 8.5140 126.1379 56.3681 32.5034 176.1555 78 I 4.3710 8.0755 115.8706 60.8417 40.7044 175.1281 79 F 4.8487 7.7716 118.0547 55.6191 40.6695 174.6289 80 K 4.3955 9.4746 124.5676 54.7108 32.4363 174.9892 81 P 4.9270 0.0000 0.0000 62.1161 32.8870 174.9745 82 T 4.6178 8.1290 108.4165 59.4307 70.3898 174.3148 83 P 4.4053 0.0000 0.0000 65.2333 31.5137 177.9741 84 R 4.2787 7.9266 115.8116 57.2042 31.4712 176.0108 85 N 5.0836 7.9053 114.7787 50.7409 36.9599 173.8891 86 P 4.3990 0.0000 0.0000 65.6024 31.9648 177.3727 87 N 4.6516 7.9042 114.0611 52.8546 38.8275 174.5577 88 E 3.8513 7.7915 120.6202 56.0768 29.9352 176.5274 89 K 4.4413 8.1363 123.2559 55.1840 34.7533 175.6609 90 F 3.9239 8.0238 116.5869 56.9121 36.4737 173.9440 91 P 4.9280 0.0000 0.0000 64.6874 33.0729 177.1928 92 Y 4.6076 7.7930 119.0993 56.9720 39.0454 174.8097 93 R 5.1526 8.5313 122.8419 54.4879 35.4208 174.6794 94 V 5.0002 8.4544 112.0724 59.8210 36.2958 175.4949 95 K 4.7218 9.3569 123.8681 56.3990 33.3530 176.0562 96 L 5.5115 8.7942 122.3086 52.8955 45.8920 175.7823 97 K 4.6730 8.9482 121.7553 54.3359 34.9364 174.9282 98 E 3.8735 9.1441 129.0476 56.8671 29.6345 175.6770 99 I 4.2446 7.7604 127.3552 62.5372 39.1360 176.2628 100 K 4.1193 7.0529 119.5729 55.2241 35.4831 173.8473 101 V 4.5092 8.0109 126.9233 60.8966 33.4683 174.7329 102 F 4.5328 8.4243 127.6783 57.2507 40.0097 174.8240 103 E 4.5910 8.7334 123.1779 53.6663 31.9217 173.7846 104 P 4.4580 0.0000 0.0000 61.3228 32.2473 174.3709 105 P 4.5771 0.0000 0.0000 62.3991 32.2376 175.6968 106 I 3.9525 7.8873 122.3544 60.7207 38.5580 174.7766 107 N 5.0642 8.8381 126.5659 53.1950 39.2464 175.0790 108 F 4.0465 9.4065 130.3732 61.5162 39.5482 177.1266 109 K 3.9720 8.4389 117.7980 59.3231 31.5793 178.9876 110 E 4.0806 8.0303 117.9904 58.6087 29.6770 178.4638 111 L 4.0328 7.4573 118.4216 55.8523 41.5148 178.7949 112 I 3.0523 6.5421 119.4123 64.0427 36.7905 176.0317 113 P 4.1299 0.0000 0.0000 65.0035 31.2415 177.8443 114 K 4.3960 7.5890 114.3051 55.2523 32.7369 176.5566 115 L 4.2615 6.9504 121.1863 53.7571 41.7725 177.7648 116 K 3.9225 9.4035 127.1548 59.2329 32.2824 178.1573 117 F 4.3090 8.9515 113.2246 58.7652 37.9235 175.3470 118 I 3.7977 6.4988 122.8875 60.0996 35.7705 175.2250 119 T 4.0453 8.2109 116.2610 62.6906 68.5019 174.8947 120 N 4.7206 7.7650 121.2420 51.6041 37.8460 174.8962 121 K 4.2041 8.3363 124.3757 58.5082 32.8178 179.0632 122 K 4.1711 7.7477 115.1069 58.2947 32.3044 177.3088 123 R 4.4666 8.4084 120.3714 54.0945 30.9148 174.9467 124 W 4.8422 7.8567 118.9519 56.7468 30.2035 176.7902 125 S 2.9500 6.7453 112.7488 60.8899 61.5640 175.1544 126 G 3.6519 7.4083 115.0015 46.1559 0.0000 172.4594 *129 M 4.1775 7.9691 126.2347 56.2969 33.1379 177.0731 130 G 4.1450 9.0712 110.2937 46.6050 0.0000 173.4872 131 K 4.3127 7.5138 116.3212 54.8075 35.6324 176.2485 132 A 4.2427 7.5087 122.4938 53.9320 20.0173 176.8588 133 M 5.2944 7.7072 112.8084 53.9025 36.5270 174.9353 134 R 4.6842 8.9934 121.6839 54.6477 33.7642 173.8875 135 E 4.3470 8.9603 127.4625 55.9194 30.4447 175.4248 136 I 4.6175 8.0819 118.7118 58.0988 41.1008 173.3955 137 P 4.4954 0.0000 0.0000 62.1635 32.3683 176.6930 138 E 3.0433 8.9694 120.6187 59.5503 29.2815 179.2200 139 E 3.9178 8.0492 116.8592 59.4471 29.6742 178.7155 140 D 4.3772 8.0827 119.9083 56.9682 40.8866 178.0275 141 Y 4.0538 7.7528 119.7265 60.5531 38.9307 178.0391 142 K 3.6256 8.1804 119.7394 59.2550 31.9262 178.9205 143 L 3.8521 7.4567 119.2732 58.3051 42.1442 178.9443 144 I 3.6559 7.6380 119.8252 64.2557 36.9801 178.8337 145 V 3.9660 7.7559 119.5981 64.2487 31.1198 177.5165 146 G 3.8318 7.4891 104.0346 45.0512 0.0000 173.3784 147 N 4.4804 8.1173 124.0142 53.4888 38.4989 174.8074 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 4.44 0.00 2.15 2.17 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.47 2.58 0.00 2 D 8.30 4.39 0.00 2.76 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 3 L 8.86 4.25 0.00 1.60 1.57 0.92 0.92 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 4 M 8.38 4.27 0.00 1.55 1.83 0.00 0.00 0.00 0.00 0.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.56 2.57 0.00 5 A 9.64 4.22 0.75 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 0.00 0.00 6 Y 7.31 4.81 0.00 2.90 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 7 W 9.15 5.14 0.00 3.11 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 8 L 9.37 4.61 0.00 1.55 1.47 1.01 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 0.00 0.00 0.00 0.00 9 C 9.01 4.80 0.00 1.97 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 10 I 8.49 4.75 1.90 0.00 0.00 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.02 0.73 1.01 0.00 0.00 11 T 9.47 4.91 4.58 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 1.52 0.00 0.00 12 N 8.47 5.45 0.00 2.92 2.99 0.00 0.00 5.95 7.66 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 13 E 8.84 4.69 0.00 2.11 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 0.00 2.65 2.33 0.00 14 D 8.17 4.52 0.00 2.88 2.77 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 15 N 9.19 4.70 0.00 2.81 2.86 0.00 0.00 6.70 7.62 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 16 W 8.37 4.43 0.00 3.47 3.46 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.73 3.46 0.00 2.04 1.75 0.00 1.76 0.00 0.00 1.59 0.00 0.00 2.98 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.44 1.73 7.81 18 V 7.30 3.49 2.36 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 0.58 0.00 0.00 0.98 0.00 0.00 19 I 7.99 3.88 2.07 0.00 0.00 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 1.93 0.90 0.77 0.00 0.00 20 K 7.31 3.70 0.00 0.79 1.23 0.00 1.37 0.00 0.00 1.22 0.00 0.00 2.99 0.00 0.00 3.16 0.00 0.00 0.00 0.00 1.25 1.11 7.81 21 E 7.58 4.02 0.00 1.99 1.83 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 2.25 2.28 0.00 22 K 8.39 4.11 0.00 1.66 1.75 0.00 1.84 0.00 0.00 1.63 0.00 0.00 2.94 0.00 0.00 2.68 0.00 0.00 0.00 0.00 1.42 1.43 7.81 23 K 8.23 3.89 0.00 2.00 2.10 0.00 1.67 0.00 0.00 1.75 0.00 0.00 2.99 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.57 1.45 7.81 24 I 7.36 5.21 1.89 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.81 1.04 0.00 0.00 25 W 9.18 5.04 0.00 3.34 2.90 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 0.00 0.00 0.00 26 G 6.92 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 27 V 8.47 4.65 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 0.65 0.00 0.00 1.04 0.00 0.00 28 A 8.65 4.55 1.22 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 0.00 0.00 0.00 0.00 0.00 29 E 8.95 3.94 0.00 2.12 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 2.37 2.33 0.00 30 R 7.85 3.63 0.00 1.46 1.25 0.00 2.99 0.00 0.00 2.76 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 1.25 0.00 31 Y 7.77 4.80 0.00 3.04 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 32 K 7.83 3.70 0.00 0.79 0.93 0.00 0.62 0.00 0.00 1.17 0.00 0.00 2.76 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.22 1.09 7.81 33 N 7.94 4.16 0.00 2.67 2.87 0.00 0.00 7.00 7.70 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 34 T 7.69 4.08 4.37 0.00 0.00 0.00 0.00 0.00 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 35 I 7.55 3.48 1.85 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 1.59 1.57 0.86 0.00 0.00 36 N 8.01 4.41 0.00 2.75 2.81 0.00 0.00 7.02 7.41 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 37 K 7.49 4.23 0.00 1.70 2.04 0.00 1.84 0.00 0.00 1.84 0.00 0.00 3.03 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.50 1.60 7.81 38 V 6.89 4.08 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 0.72 0.00 0.00 0.01 0.00 0.00 39 K 8.70 4.72 0.00 1.97 1.87 0.00 1.40 0.00 0.00 1.61 0.00 0.00 2.83 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.52 1.39 7.81 40 V 8.26 3.97 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 0.83 0.00 0.00 1.00 0.00 0.00 41 G 8.84 4.08 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 0.00 0.00 0.00 42 D 8.06 4.62 0.00 2.88 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 43 K 8.51 5.13 0.00 1.47 1.65 0.00 1.73 0.00 0.00 1.67 0.00 0.00 2.93 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.14 1.05 7.81 44 L 9.19 5.24 0.00 1.64 1.42 0.78 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 45 I 9.03 4.93 1.98 0.00 0.00 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.84 1.08 0.00 0.00 46 I 8.88 4.42 1.97 0.00 0.00 0.74 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 1.34 1.14 0.00 0.00 47 Y 9.21 4.87 0.00 2.85 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 48 E 8.76 5.13 0.00 1.90 1.70 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 2.23 2.37 0.00 49 I 8.47 4.07 1.95 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 1.34 0.73 1.16 0.00 0.00 50 Q 8.66 4.00 0.00 2.14 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.60 6.89 0.00 0.00 0.00 0.00 0.00 2.40 2.56 0.00 51 R 8.61 4.46 0.00 1.96 1.76 0.00 3.45 0.00 0.00 3.18 7.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.58 0.00 52 S 8.56 4.82 0.00 3.83 3.82 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 53 G 8.72 3.82 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 0.00 0.00 0.00 54 K 8.59 4.05 0.00 1.79 1.92 0.00 1.73 0.00 0.00 1.72 0.00 0.00 2.91 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.46 1.49 7.81 55 D 7.72 4.99 0.00 2.67 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 56 Y 7.60 4.53 0.00 3.23 2.90 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 0.00 0.00 0.00 57 K 8.20 4.37 0.00 1.68 1.34 0.00 1.84 0.00 0.00 1.71 0.00 0.00 3.00 0.00 0.00 2.75 0.00 0.00 0.00 0.00 0.82 1.35 7.81 58 P 0.00 4.53 0.00 1.77 1.98 0.00 2.78 0.00 0.00 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.88 0.00 59 P 0.00 4.18 0.00 1.88 2.24 0.00 3.71 0.00 0.00 4.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.37 2.51 0.00 60 Y 8.30 5.43 0.00 2.71 2.56 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 0.00 0.00 0.00 0.00 61 I 8.77 4.64 1.73 0.00 0.00 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.69 0.98 0.00 0.00 62 R 8.82 3.64 0.00 0.67 0.66 0.00 2.32 0.00 0.00 2.62 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.06 0.50 0.00 63 G 7.23 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 0.00 0.00 0.00 64 V 8.11 5.29 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 1.36 0.00 0.00 1.24 0.00 0.00 65 Y 9.35 5.24 0.00 3.04 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 66 E 9.27 4.99 0.00 2.12 1.88 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 2.28 2.34 0.00 67 V 8.84 4.29 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 0.97 0.00 0.00 1.06 0.00 0.00 68 V 8.71 4.84 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 0.83 0.00 0.00 1.04 0.00 0.00 69 S 7.95 4.85 0.00 3.87 3.85 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 70 E 8.72 4.31 0.00 2.15 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 0.00 2.38 2.30 0.00 71 V 8.21 4.19 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 0.92 0.00 0.00 0.97 0.00 0.00 72 Y 8.95 5.04 0.00 2.98 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 73 K 8.65 4.73 0.00 1.63 1.66 0.00 1.55 0.00 0.00 1.52 0.00 0.00 2.58 0.00 0.00 2.53 0.00 0.00 0.00 0.00 1.09 0.79 7.81 74 D 8.86 4.59 0.00 3.08 2.56 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 0.00 0.00 0.00 0.00 75 S 8.75 4.55 0.00 3.85 3.82 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 76 S 8.40 4.13 0.00 3.93 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 77 K 8.51 4.18 0.00 1.74 1.75 0.00 1.75 0.00 0.00 1.76 0.00 0.00 3.08 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.43 1.47 7.81 78 I 8.08 4.37 1.37 0.00 0.00 0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 -0.36 0.73 0.00 0.00 79 F 7.77 4.85 0.00 3.19 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 80 K 9.47 4.40 0.00 1.72 1.91 0.00 1.74 0.00 0.00 1.81 0.00 0.00 3.21 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.47 1.49 7.81 81 P 0.00 4.93 0.00 2.38 2.33 0.00 3.90 0.00 0.00 4.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.00 0.00 82 T 8.13 4.62 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 1.36 0.00 0.00 83 P 0.00 4.41 0.00 2.08 2.18 0.00 3.70 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 2.05 2.13 0.00 84 R 7.93 4.28 0.00 1.81 1.99 0.00 3.17 0.00 0.00 3.29 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.62 0.00 85 N 7.91 5.08 0.00 2.82 2.88 0.00 0.00 6.54 8.52 0.00 0.00 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 P 0.00 4.40 0.00 2.20 2.24 0.00 3.41 0.00 0.00 4.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.95 0.00 87 N 7.90 4.65 0.00 2.68 2.84 0.00 0.00 6.86 7.66 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 88 E 7.79 3.85 0.00 1.79 1.55 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 1.47 1.47 0.00 89 K 8.14 4.44 0.00 1.68 1.80 0.00 2.09 0.00 0.00 1.72 0.00 0.00 2.95 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.46 1.32 7.81 90 F 8.02 3.92 0.00 3.24 2.68 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 91 P 0.00 4.93 0.00 1.63 2.11 0.00 3.93 0.00 0.00 3.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.65 0.00 92 Y 7.79 4.61 0.00 2.89 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 93 R 8.53 5.15 0.00 0.67 1.58 0.00 2.90 0.00 0.00 3.15 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.36 0.00 94 V 8.45 5.00 2.21 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 0.77 0.00 0.00 1.13 0.00 0.00 95 K 9.36 4.72 0.00 1.77 1.80 0.00 1.68 0.00 0.00 1.86 0.00 0.00 2.40 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.60 1.55 7.81 96 L 8.79 5.51 0.00 1.65 1.77 0.70 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 97 K 8.95 4.67 0.00 1.86 1.71 0.00 1.67 0.00 0.00 1.61 0.00 0.00 2.85 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.36 1.39 7.81 98 E 9.14 3.87 0.00 2.11 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 2.08 2.00 0.00 99 I 7.76 4.24 1.88 0.00 0.00 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.92 0.92 0.00 0.00 100 K 7.05 4.12 0.00 1.55 1.12 0.00 1.55 0.00 0.00 1.58 0.00 0.00 2.83 0.00 0.00 2.75 0.00 0.00 0.00 0.00 0.63 1.12 7.81 101 V 8.01 4.51 2.07 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 1.13 0.00 0.00 1.01 0.00 0.00 102 F 8.42 4.53 0.00 2.98 3.01 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 0.00 103 E 8.73 4.59 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 2.23 2.23 0.00 104 P 0.00 4.46 0.00 2.11 2.02 0.00 3.77 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 1.96 1.94 0.00 105 P 0.00 4.58 0.00 1.24 1.63 0.00 3.16 0.00 0.00 4.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 1.01 0.00 106 I 7.89 3.95 1.65 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.70 -0.05 0.74 0.00 0.00 107 N 8.84 5.06 0.00 2.91 2.76 0.00 0.00 6.81 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 0.00 108 F 9.41 4.05 0.00 3.09 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 0.00 109 K 8.44 3.97 0.00 2.14 1.97 0.00 1.98 0.00 0.00 1.85 0.00 0.00 3.18 0.00 0.00 3.31 0.00 0.00 0.00 0.00 2.03 1.88 7.81 110 E 8.03 4.08 0.00 2.03 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 2.34 2.48 0.00 111 L 7.46 4.03 0.00 1.20 1.33 0.73 0.66 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 0.00 112 I 6.54 3.05 1.68 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 1.15 0.56 0.63 0.00 0.00 113 P 0.00 4.13 0.00 1.91 2.04 0.00 3.56 0.00 0.00 3.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 2.09 0.00 114 K 7.59 4.40 0.00 1.60 1.74 0.00 1.62 0.00 0.00 1.60 0.00 0.00 2.96 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.32 1.36 7.81 115 L 6.95 4.26 0.00 1.27 1.27 0.24 0.50 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 0.00 116 K 9.40 3.92 0.00 1.66 2.11 0.00 1.84 0.00 0.00 1.86 0.00 0.00 3.08 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.48 1.38 7.81 117 F 8.95 4.31 0.00 3.10 3.30 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 0.00 118 I 6.50 3.80 1.51 0.00 0.00 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.07 0.66 0.00 0.00 119 T 8.21 4.05 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 1.26 0.00 0.00 120 N 7.77 4.72 0.00 2.78 2.94 0.00 0.00 7.25 6.75 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 0.00 121 K 8.34 4.20 0.00 1.79 1.84 0.00 1.76 0.00 0.00 1.70 0.00 0.00 2.94 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.41 1.36 7.81 122 K 7.75 4.17 0.00 1.76 1.88 0.00 1.65 0.00 0.00 1.72 0.00 0.00 2.97 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.47 1.43 7.81 123 R 8.41 4.47 0.00 1.77 1.82 0.00 3.21 0.00 0.00 3.25 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.65 0.00 124 W 7.86 4.84 0.00 3.59 3.42 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 0.00 125 S 6.75 2.95 0.00 2.72 3.29 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 0.00 126 G 7.41 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 0.00 0.00 0.00 *129 M 7.97 4.18 0.00 2.18 2.26 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.63 0.00 130 G 9.07 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 0.00 0.00 0.00 0.00 131 K 7.51 4.31 0.00 1.92 1.74 0.00 1.62 0.00 0.00 1.71 0.00 0.00 3.00 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.46 1.30 7.81 132 A 7.51 4.24 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 M 7.71 5.29 0.00 1.92 1.94 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.79 2.59 0.00 134 R 8.99 4.68 0.00 1.72 1.54 0.00 2.89 0.00 0.00 3.00 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.70 0.00 135 E 8.96 4.35 0.00 1.21 1.60 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 1.97 1.77 0.00 136 I 8.08 4.62 1.61 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.81 0.13 0.00 0.00 137 P 0.00 4.50 0.00 2.24 2.22 0.00 3.80 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 2.18 2.01 0.00 138 E 8.97 3.04 0.00 2.10 1.97 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 2.30 2.15 0.00 139 E 8.05 3.92 0.00 2.19 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 0.00 2.35 2.38 0.00 140 D 8.08 4.38 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 0.00 141 Y 7.75 4.05 0.00 2.68 2.60 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 0.00 142 K 8.18 3.63 0.00 1.90 1.74 0.00 1.68 0.00 0.00 1.53 0.00 0.00 2.90 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.40 1.59 7.81 143 L 7.46 3.85 0.00 1.55 1.82 0.82 1.02 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 0.00 144 I 7.64 3.66 1.93 0.00 0.00 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.63 0.80 0.00 0.00 145 V 7.76 3.97 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 0.37 0.00 0.00 0.86 0.00 0.00 146 G 7.49 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 0.00 0.00 0.00 147 N 8.12 4.48 0.00 2.65 2.53 0.00 0.00 6.77 8.15 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 * Residues marked with a * may have inaccurate shift predictions.