NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 S 4.4517 8.3349 115.4149 57.7454 64.3398 173.3566 3 L 4.0971 8.1944 121.4448 53.2331 42.5043 174.9491 4 P 4.4750 0.0000 0.0000 62.2791 32.8884 175.7000 5 D 4.6935 8.5951 120.8230 56.4938 41.3271 177.2699 6 G 4.0096 9.3596 111.5399 44.6728 0.0000 172.5768 7 F 5.4974 8.0582 117.9185 55.8037 41.6314 174.3929 8 Y 5.0757 8.7362 119.6341 55.4386 41.9624 173.5545 9 I 5.0218 8.4044 119.8110 59.4989 40.7589 174.3351 10 R 4.7574 8.4952 123.1639 54.7239 33.2550 174.0466 11 R 4.4428 8.5597 120.3605 56.5486 30.6856 175.8711 12 M 4.5073 8.8708 125.8063 55.9610 33.1316 175.1026 13 E 4.9141 9.7766 123.4113 53.8211 33.4138 176.9543 14 E 4.2509 8.9282 119.7475 59.8056 29.2390 179.7417 15 G 3.8031 8.1031 103.4644 46.7403 0.0000 174.2172 16 D 4.6762 8.2831 120.4718 54.3984 40.8620 177.4794 17 L 2.8900 7.4108 122.9903 58.0573 41.9449 178.5733 18 E 3.7893 7.8930 118.1434 59.5047 29.7154 178.6966 19 Q 3.9850 7.9007 117.5614 58.9004 28.7599 178.7154 20 V 3.6420 8.1202 119.7506 66.0683 31.3132 178.1995 21 T 3.8068 7.7449 114.8887 66.8108 68.1015 176.1462 22 E 4.1126 8.0944 120.2687 59.5619 29.4638 179.6411 23 T 3.9264 8.0314 115.9001 66.6522 68.4983 176.8372 24 L 4.1433 8.2716 120.7234 57.2305 41.3688 179.3852 25 K 4.4655 7.4452 118.1223 58.2388 31.9928 178.9657 26 V 3.7994 7.6417 111.7653 62.7813 31.5150 177.1409 27 L 4.4304 7.6457 119.5424 56.5335 43.1980 175.3283 28 T 4.3520 7.1747 109.9244 61.5841 70.0715 171.4862 29 T 4.1534 8.4284 119.2110 63.7022 69.0541 174.3986 30 V 3.9589 8.6770 125.4719 63.8474 32.9549 176.5233 31 G 3.7557 7.9781 105.2637 44.7850 0.0000 171.3656 32 T 4.3420 8.2081 116.1887 62.3909 69.2821 174.3344 33 I 4.5418 8.0713 126.9371 59.0013 40.5198 175.9598 34 T 4.3086 8.2716 115.9138 60.5104 71.2981 173.8784 35 P 4.3061 0.0000 0.0000 65.8158 31.3415 178.8688 36 E 3.9705 8.1217 116.8530 59.6541 29.5173 179.4197 37 S 4.1125 8.0102 115.0714 61.5762 62.8438 176.6255 38 F 4.0783 8.3871 123.3724 61.3519 39.1103 176.9629 39 C 4.0428 8.3410 116.5201 62.7570 27.9026 176.3208 40 K 3.9276 7.8280 119.6868 59.1562 31.5228 179.1705 41 L 3.6259 7.6906 120.6216 58.1385 41.9350 179.1978 42 I 3.4397 7.2643 119.7161 63.9200 36.9873 178.3653 43 K 3.9467 7.8717 120.6992 59.4561 32.0000 178.3160 44 Y 4.3269 7.9802 119.8017 60.7308 38.5894 178.0947 45 W 3.9587 8.1209 118.5559 59.1366 29.1333 177.2549 46 N 4.7842 8.0211 114.1900 53.3536 38.4232 175.1847 47 E 4.4767 7.4872 116.2246 56.5003 32.0149 176.3811 48 A 4.3001 7.9880 123.0348 52.1708 19.0534 176.8136 49 T 5.0298 8.5393 112.4610 59.9257 72.1211 173.4485 50 V 4.2398 8.1892 123.5145 60.8030 32.6934 175.6164 51 W 4.5301 8.9198 135.0000 58.3859 32.4383 171.5784 52 N 3.5112 8.0635 129.4223 53.1557 42.7040 178.3240 *57 K 4.0668 8.9845 112.9676 53.7905 33.2719 176.0365 58 K 4.1872 8.5427 122.8301 55.7388 32.9421 175.9719 59 I 3.8122 8.0308 126.8338 59.6063 39.0787 174.5621 60 M 4.4973 8.2243 127.9455 54.8290 32.2834 176.6564 61 Q 3.9041 8.9664 125.3869 58.7872 30.2714 175.4570 62 Y 4.5440 7.7820 114.6374 55.9205 39.8645 176.3249 63 N 5.1199 8.5319 119.3790 51.1497 39.4763 171.2542 64 P 4.6637 0.0000 0.0000 62.7381 33.3842 176.6890 65 M 5.2970 9.3842 123.6996 53.4747 36.0596 175.0094 66 V 4.8735 8.6616 114.0051 59.7233 36.1047 174.5617 67 I 4.6689 8.5837 125.3695 59.7797 39.2905 174.7264 68 V 4.5015 8.2029 127.1191 60.9193 34.3872 174.1201 69 D 3.7669 8.9285 128.6371 52.8048 40.8945 176.4852 70 K 3.9799 8.7312 129.1886 59.2361 32.6496 178.8893 71 R 3.8772 7.6051 117.5325 58.9632 29.8903 177.0345 72 T 4.5173 7.5908 103.4827 60.2938 69.4275 173.2170 73 E 3.7882 7.7522 119.3217 58.2369 27.8583 174.6456 74 T 4.7480 7.5079 114.0415 61.6995 71.1332 175.3385 75 V 4.0121 8.9850 127.3813 63.1177 31.4155 175.5168 76 A 3.9749 9.1303 130.7134 53.8071 20.1194 176.4243 77 A 4.9154 7.4488 114.4156 51.6463 22.8453 175.2582 78 T 5.0329 8.9753 113.5842 61.0465 71.6627 172.7675 79 G 4.5044 8.6228 111.7977 45.6526 0.0000 171.4080 80 N 5.5481 8.7871 117.5905 50.8860 43.1020 172.8103 81 I 4.8843 8.0984 122.5942 59.3244 41.0127 174.1032 82 I 4.3829 8.7062 130.4893 59.6684 39.3118 174.4952 83 I 4.7361 8.2904 128.3117 59.6204 38.7799 174.7236 84 E 4.6403 9.0552 127.8165 54.2919 32.4308 174.2863 85 R 4.8962 8.6872 127.1293 55.3102 31.7362 175.2974 86 K 4.6947 9.3164 125.5033 55.0882 35.6570 176.9176 87 I 3.9728 8.3210 120.0524 63.6170 37.9823 177.0038 88 I 3.9442 7.5546 112.7142 61.9267 37.9488 174.5995 89 H 3.7603 8.7002 114.7734 57.7835 26.2540 175.2012 90 E 3.6360 8.8045 113.4425 58.2443 26.9679 175.2806 91 L 4.4632 7.7775 115.4038 54.8963 40.4204 175.4818 92 G 4.0375 8.2221 105.5896 46.3023 0.0000 173.0044 93 L 5.3554 8.6521 119.8024 52.9611 44.3517 175.1408 94 C 4.8190 9.2139 124.1085 57.4136 34.4683 172.6832 95 G 4.2780 8.6154 113.0818 44.9708 0.0000 172.2926 96 H 5.3057 9.0495 120.3776 53.7138 31.5728 172.9850 97 I 4.5454 8.5241 125.6027 60.9558 37.9210 175.6918 98 E 4.5794 8.9544 124.8566 54.7435 34.3700 174.4847 99 D 4.3238 8.3228 118.8117 55.5661 38.1871 173.7584 100 I 4.6339 7.4835 117.8893 60.4103 38.8783 177.3653 101 A 4.6279 8.9664 128.3539 50.5362 22.9052 174.7525 102 V 4.6941 8.1847 122.1425 60.6246 33.9257 175.2593 103 N 4.4769 9.0568 125.6333 53.3427 39.5786 175.6742 104 S 4.0746 9.0532 117.0452 61.6572 62.3376 176.7789 105 K 3.9994 8.0590 116.7767 58.5714 31.8022 176.9901 106 Y 4.8483 7.7267 114.2526 56.8100 38.7085 176.0968 107 Q 4.0681 7.7222 119.4334 56.8992 29.2992 176.0527 108 G 3.8736 8.7166 107.3765 46.7038 0.0000 174.1414 109 Q 4.4006 7.9959 115.5180 54.9529 29.9021 177.2328 110 G 4.0301 8.2200 106.6981 45.8808 0.0000 175.7260 111 L 4.0562 7.6870 120.4688 57.3054 41.5285 179.3441 112 G 3.5777 7.9780 105.4400 47.7114 0.0000 175.5217 113 K 3.9679 8.2256 122.0811 59.1979 32.3199 178.7435 114 L 3.9835 8.0370 119.3421 57.4245 41.4635 179.1867 115 L 3.9473 8.2628 120.7217 58.3242 41.9921 179.1205 116 I 3.7677 8.0264 119.7806 64.5525 37.0101 178.1111 117 D 4.3705 8.4477 119.9788 57.5666 40.5980 178.9802 118 Q 3.9828 8.2601 118.5010 58.8526 28.6614 178.7529 119 L 3.9192 8.0807 120.1389 57.7087 41.6118 179.7004 120 V 3.2565 8.0290 118.4836 66.1309 31.3319 178.2124 121 T 3.8729 7.9637 115.4972 66.5646 68.3765 176.5880 122 I 3.4769 7.8211 121.8580 64.2009 37.1421 178.7285 123 G 3.5672 7.9535 106.3409 48.0095 0.0000 175.8302 124 F 4.6723 8.2828 121.2130 60.3274 38.6455 177.5914 125 D 4.4484 8.3335 118.2139 57.3517 40.6360 177.9448 126 Y 4.6207 7.6510 115.6915 59.0481 37.9195 176.5860 127 G 4.2076 7.9175 108.1236 45.3192 0.0000 173.6501 128 C 4.5152 8.0543 117.5387 59.9697 28.4741 173.7193 129 Y 4.4296 8.5678 121.9147 58.4340 38.5935 175.3903 130 K 4.6674 6.7292 118.2889 55.6928 36.0668 174.6881 131 I 5.0556 8.1431 121.5444 59.5296 40.3061 174.7342 132 I 4.9578 8.6999 119.7803 59.3753 41.3048 173.9011 133 L 4.6959 8.0958 121.0708 55.1812 42.9626 173.9278 134 D 4.9619 8.4121 119.2166 52.7308 43.5431 175.3514 135 C 4.7872 7.9815 115.5594 56.6697 32.8636 173.3676 136 D 4.6235 8.4247 119.8178 53.7040 41.4502 177.1957 137 E 3.9470 8.9212 121.8592 59.5577 29.2207 179.3132 138 K 4.1399 8.1104 117.0248 59.1108 32.9211 177.5829 139 N 4.8109 8.2512 116.8461 53.3048 38.8392 176.8232 140 V 3.7647 7.8485 121.6951 66.0089 31.6203 177.9444 141 K 3.9800 8.1085 117.7559 59.3399 31.5242 178.7508 142 F 4.0760 8.2000 120.3333 61.7597 39.3298 176.7466 143 Y 3.6536 7.8441 116.0561 60.7712 37.5639 178.2493 144 E 4.6310 8.5437 121.4881 58.8480 29.3650 179.1850 145 K 4.1778 7.7878 116.8327 58.3008 32.2116 177.9919 146 C 4.4552 7.2398 115.3203 59.3902 28.4648 174.2384 147 G 3.9477 8.0832 109.5338 45.0956 0.0000 173.9217 148 F 4.4229 8.4287 118.9782 56.3300 40.2275 174.8797 149 S 4.8764 8.1535 115.8615 55.9801 65.8026 173.3685 150 N 4.2785 8.8953 120.2672 54.3372 38.5153 174.3495 151 A 4.6205 9.4241 127.8985 51.0723 20.6515 176.4615 152 G 3.8868 6.0925 101.3339 45.5310 0.0000 171.3922 153 V 4.3295 7.8582 118.7922 60.7930 33.7051 175.3633 154 E 4.3655 8.6765 127.5746 55.4190 30.3715 175.1200 155 M 4.8412 8.4916 125.4603 53.5272 34.8875 174.8458 156 Q 4.6664 8.2639 118.4799 54.5609 32.1003 174.0543 157 I 4.6210 8.0466 117.4611 59.4147 41.1107 174.3909 158 R 4.6933 8.1283 127.7589 55.2716 32.7566 176.8136 *159 K 4.0734 8.3072 120.6382 55.5272 32.5036 175.4782 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 8.33 4.45 0.00 4.02 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 3 L 8.19 4.10 0.00 1.83 1.74 1.03 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 4 P 0.00 4.48 0.00 2.25 1.99 0.00 3.51 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 1.80 2.02 0.00 5 D 8.60 4.69 0.00 2.74 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 6 G 9.36 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 7 F 8.06 5.50 0.00 3.04 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 8 Y 8.74 5.08 0.00 3.03 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 9 I 8.40 5.02 1.87 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 1.40 1.11 0.98 0.00 0.00 10 R 8.50 4.76 0.00 2.02 2.19 0.00 3.08 0.00 0.00 3.38 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.60 0.00 11 R 8.56 4.44 0.00 1.89 1.93 0.00 3.28 0.00 0.00 3.20 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.76 0.00 12 M 8.87 4.51 0.00 2.28 2.11 0.00 0.00 0.00 0.00 0.00 2.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.81 2.78 0.00 13 E 9.78 4.91 0.00 2.17 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 2.26 2.47 0.00 14 E 8.93 4.25 0.00 2.11 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 0.00 2.40 2.39 0.00 15 G 8.10 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 16 D 8.28 4.68 0.00 3.01 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 17 L 7.41 2.89 0.00 1.01 1.40 -0.15 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 0.00 0.00 0.00 0.00 18 E 7.89 3.79 0.00 1.97 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 2.33 2.31 0.00 19 Q 7.90 3.99 0.00 2.12 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.69 0.00 0.00 0.00 0.00 0.00 2.44 2.40 0.00 20 V 8.12 3.64 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 1.22 0.00 0.00 1.04 0.00 0.00 21 T 7.74 3.81 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 1.16 0.00 0.00 22 E 8.09 4.11 0.00 2.14 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.53 0.00 23 T 8.03 3.93 4.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 24 L 8.27 4.14 0.00 1.70 1.76 1.02 1.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 25 K 7.45 4.47 0.00 1.92 1.88 0.00 1.65 0.00 0.00 1.69 0.00 0.00 3.01 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.48 1.53 7.81 26 V 7.64 3.80 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 0.76 0.00 0.00 1.05 0.00 0.00 27 L 7.65 4.43 0.00 1.60 1.86 0.94 1.15 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 28 T 7.17 4.35 4.26 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 1.24 0.00 0.00 29 T 8.43 4.15 4.25 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 1.22 0.00 0.00 30 V 8.68 3.96 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 0.99 0.00 0.00 31 G 7.98 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 0.00 0.00 0.00 32 T 8.21 4.34 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 1.20 0.00 0.00 33 I 8.07 4.54 1.81 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 1.47 0.59 0.94 0.00 0.00 34 T 8.27 4.31 4.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 35 P 0.00 4.31 0.00 2.19 2.16 0.00 3.60 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.16 0.00 36 E 8.12 3.97 0.00 2.05 1.99 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 2.40 2.47 0.00 37 S 8.01 4.11 0.00 4.04 3.90 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 38 F 8.39 4.08 0.00 3.03 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 39 C 8.34 4.04 0.00 3.17 2.95 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 40 K 7.83 3.93 0.00 1.87 1.77 0.00 1.62 0.00 0.00 1.53 0.00 0.00 2.88 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.42 1.61 7.81 41 L 7.69 3.63 0.00 1.38 1.20 0.27 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 42 I 7.26 3.44 1.71 0.00 0.00 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.43 0.40 0.85 0.00 0.00 43 K 7.87 3.95 0.00 1.91 1.95 0.00 1.63 0.00 0.00 1.57 0.00 0.00 2.90 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.46 1.45 7.81 44 Y 7.98 4.33 0.00 2.98 2.98 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 0.00 0.00 0.00 45 W 8.12 3.96 0.00 3.29 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 46 N 8.02 4.78 0.00 2.81 2.88 0.00 0.00 6.80 6.99 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 47 E 7.49 4.48 0.00 2.11 2.15 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 2.38 2.48 0.00 48 A 7.99 4.30 1.19 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 0.00 0.00 0.00 0.00 0.00 49 T 8.54 5.03 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 1.28 0.00 0.00 50 V 8.19 4.24 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 0.72 0.00 0.00 0.84 0.00 0.00 51 W 8.92 4.53 0.00 3.23 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 52 N 8.06 3.51 0.00 2.47 1.76 0.00 0.00 6.02 7.13 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 *57 K 8.98 4.07 0.00 1.82 1.68 0.00 1.80 0.00 0.00 1.63 0.00 0.00 2.68 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.26 1.01 7.81 58 K 8.54 4.19 0.00 1.72 1.78 0.00 1.73 0.00 0.00 1.73 0.00 0.00 2.96 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.42 1.45 7.81 59 I 8.03 3.81 1.72 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.95 0.38 -0.06 0.00 0.00 60 M 8.22 4.50 0.00 2.03 2.31 0.00 0.00 0.00 0.00 0.00 2.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.69 2.73 0.00 61 Q 8.97 3.90 0.00 2.05 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.78 0.00 0.00 0.00 0.00 0.00 1.64 2.27 0.00 62 Y 7.78 4.54 0.00 2.43 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 0.00 0.00 0.00 63 N 8.53 5.12 0.00 2.68 2.67 0.00 0.00 6.64 8.04 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 64 P 0.00 4.66 0.00 2.26 1.73 0.00 3.58 0.00 0.00 3.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 2.11 0.00 65 M 9.38 5.30 0.00 1.85 1.94 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.47 2.79 0.00 66 V 8.66 4.87 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 0.76 0.00 0.00 0.95 0.00 0.00 67 I 8.58 4.67 1.80 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.55 0.94 0.00 0.00 68 V 8.20 4.50 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 0.00 0.00 0.88 0.00 0.00 0.64 0.00 0.00 69 D 8.93 3.77 0.00 2.39 2.52 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 0.00 0.00 0.00 0.00 70 K 8.73 3.98 0.00 2.03 1.89 0.00 1.78 0.00 0.00 1.59 0.00 0.00 2.86 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.42 1.43 7.81 71 R 7.61 3.88 0.00 1.79 2.04 0.00 3.25 0.00 0.00 3.28 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.58 0.00 72 T 7.59 4.52 4.26 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 1.22 0.00 0.00 73 E 7.75 3.79 0.00 2.14 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 2.38 2.42 0.00 74 T 7.51 4.75 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 1.37 0.00 0.00 75 V 8.99 4.01 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 0.70 0.00 0.00 0.90 0.00 0.00 76 A 9.13 3.97 0.59 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 77 A 7.45 4.92 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 78 T 8.98 5.03 4.27 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 0.00 0.00 0.00 1.25 0.00 0.00 79 G 8.62 4.50 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 0.00 80 N 8.79 5.55 0.00 2.67 2.52 0.00 0.00 6.50 7.78 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 81 I 8.10 4.88 1.81 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 1.30 1.14 0.87 0.00 0.00 82 I 8.71 4.38 1.70 0.00 0.00 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.93 -0.18 0.49 0.00 0.00 83 I 8.29 4.74 1.68 0.00 0.00 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 1.04 0.71 0.79 0.00 0.00 84 E 9.06 4.64 0.00 2.00 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 2.23 2.23 0.00 85 R 8.69 4.90 0.00 1.92 1.91 0.00 3.53 0.00 0.00 3.52 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 1.87 0.00 86 K 9.32 4.69 0.00 1.90 1.79 0.00 1.99 0.00 0.00 1.81 0.00 0.00 2.99 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.56 1.50 7.81 87 I 8.32 3.97 1.90 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 1.50 0.68 0.92 0.00 0.00 88 I 7.55 3.94 1.79 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 1.48 0.65 0.91 0.00 0.00 89 H 8.70 3.76 0.00 2.70 2.92 0.00 5.85 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 90 E 8.80 3.64 0.00 2.05 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 2.21 2.27 0.00 91 L 7.78 4.46 0.00 1.85 1.89 1.19 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 0.00 0.00 0.00 0.00 0.00 0.00 92 G 8.22 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 93 L 8.65 5.36 0.00 1.67 1.59 0.91 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 94 C 9.21 4.82 0.00 2.86 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 95 G 8.62 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 0.00 0.00 0.00 0.00 96 H 9.05 5.31 0.00 3.09 3.16 0.00 5.81 0.00 0.00 0.00 0.00 6.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 I 8.52 4.55 1.75 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 1.19 0.44 0.85 0.00 0.00 98 E 8.95 4.58 0.00 1.81 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 2.20 2.42 0.00 99 D 8.32 4.32 0.00 2.90 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 0.00 100 I 7.48 4.63 1.99 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 1.34 0.94 0.98 0.00 0.00 101 A 8.97 4.63 1.21 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 0.00 102 V 8.18 4.69 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.95 0.00 0.00 0.85 0.00 0.00 103 N 9.06 4.48 0.00 3.12 2.88 0.00 0.00 6.24 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 0.00 104 S 9.05 4.07 0.00 3.84 3.88 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 0.00 105 K 8.06 4.00 0.00 1.60 1.46 0.00 1.60 0.00 0.00 1.66 0.00 0.00 3.09 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.33 1.41 7.81 106 Y 7.73 4.85 0.00 3.08 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 0.00 107 Q 7.72 4.07 0.00 2.17 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.39 0.00 0.00 0.00 0.00 0.00 2.31 2.50 0.00 108 G 8.72 3.87 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 0.00 0.00 0.00 109 Q 8.00 4.40 0.00 2.01 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.05 5.61 0.00 0.00 0.00 0.00 0.00 2.31 2.45 0.00 110 G 8.22 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 0.00 111 L 7.69 4.06 0.00 1.61 1.61 nan 0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 112 G 7.98 3.58 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 0.00 0.00 0.00 113 K 8.23 3.97 0.00 1.89 1.99 0.00 1.69 0.00 0.00 1.81 0.00 0.00 3.04 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.63 1.46 7.81 114 L 8.04 3.98 0.00 1.72 1.69 0.96 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 115 L 8.26 3.95 0.00 1.80 1.95 0.92 1.21 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 0.00 116 I 8.03 3.77 2.01 0.00 0.00 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 0.88 1.03 0.00 0.00 117 D 8.45 4.37 0.00 2.83 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 0.00 118 Q 8.26 3.98 0.00 2.21 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.81 0.00 0.00 0.00 0.00 0.00 2.52 2.54 0.00 119 L 8.08 3.92 0.00 1.82 1.67 0.95 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 120 V 8.03 3.26 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 0.49 0.00 0.00 0.93 0.00 0.00 121 T 7.96 3.87 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 1.18 0.00 0.00 122 I 7.82 3.48 1.90 0.00 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.94 0.61 0.00 0.00 123 G 7.95 3.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 F 8.28 4.67 0.00 2.98 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 0.00 125 D 8.33 4.45 0.00 2.63 2.64 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 7.65 4.62 0.00 3.18 2.79 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 0.00 0.00 0.00 127 G 7.92 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 0.00 128 C 8.05 4.52 0.00 3.21 3.05 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 0.00 0.00 0.00 129 Y 8.57 4.43 0.00 3.04 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 0.00 130 K 6.73 4.67 0.00 1.65 1.62 0.00 1.35 0.00 0.00 1.79 0.00 0.00 2.74 0.00 0.00 2.80 0.00 0.00 0.00 0.00 0.34 1.10 7.81 131 I 8.14 5.06 1.61 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.43 0.95 0.00 0.00 132 I 8.70 4.96 1.84 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 1.21 0.98 0.86 0.00 0.00 133 L 8.10 4.70 0.00 1.29 1.37 -0.30 -0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 0.00 0.00 0.00 0.00 0.00 0.00 134 D 8.41 4.96 0.00 2.60 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 0.00 135 C 7.98 4.79 0.00 3.16 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 0.00 136 D 8.42 4.62 0.00 2.77 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 0.00 137 E 8.92 3.95 0.00 2.09 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 2.40 2.47 0.00 138 K 8.11 4.14 0.00 1.96 1.95 0.00 1.61 0.00 0.00 1.71 0.00 0.00 3.04 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.43 1.55 7.81 139 N 8.25 4.81 0.00 3.10 3.15 0.00 0.00 6.45 8.54 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 0.00 140 V 7.85 3.76 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 1.18 0.00 0.00 1.02 0.00 0.00 141 K 8.11 3.98 0.00 1.89 1.88 0.00 1.76 0.00 0.00 1.77 0.00 0.00 2.92 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.56 1.54 7.81 142 F 8.20 4.08 0.00 2.94 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 0.00 143 Y 7.84 3.65 0.00 3.05 2.80 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 0.00 144 E 8.54 4.63 0.00 2.18 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 2.52 2.49 0.00 145 K 7.79 4.18 0.00 1.79 1.81 0.00 1.71 0.00 0.00 1.71 0.00 0.00 3.02 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.46 1.58 7.81 146 C 7.24 4.46 0.00 3.16 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 0.00 147 G 8.08 3.95 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 0.00 148 F 8.43 4.42 0.00 3.37 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 0.00 149 S 8.15 4.88 0.00 3.94 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 0.00 150 N 8.90 4.28 0.00 2.74 2.83 0.00 0.00 6.84 7.96 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 0.00 151 A 9.42 4.62 1.29 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 0.00 0.00 152 G 6.09 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 0.00 0.00 0.00 153 V 7.86 4.33 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 0.84 0.00 0.00 0.94 0.00 0.00 154 E 8.68 4.37 0.00 2.10 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 2.26 2.45 0.00 155 M 8.49 4.84 0.00 2.01 1.93 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.43 0.00 156 Q 8.26 4.67 0.00 2.10 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.70 0.00 0.00 0.00 0.00 0.00 2.22 2.33 0.00 157 I 8.05 4.62 1.88 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 1.42 0.92 0.92 0.00 0.00 158 R 8.13 4.69 0.00 1.82 1.81 0.00 3.31 0.00 0.00 3.27 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.59 0.00 *159 K 8.31 4.07 0.00 1.71 1.49 0.00 1.84 0.00 0.00 1.74 0.00 0.00 2.97 0.00 0.00 2.58 0.00 0.00 0.00 0.00 1.16 0.89 7.81 * Residues marked with a * may have inaccurate shift predictions.