NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 H 4.6012 8.4449 117.8501 56.8064 30.4642 172.4617 4 H 3.9091 8.6802 117.1148 56.8285 26.2214 173.6064 5 H 4.4317 8.0759 116.0652 55.4336 30.6971 175.3660 6 H 4.2198 8.7695 121.9141 56.6517 30.2333 174.0281 7 H 4.7893 8.2670 125.4189 54.4154 31.8567 173.5149 8 H 4.4637 8.2759 128.9664 55.7165 31.6928 173.7929 *10 R 4.5235 8.2629 115.0018 56.4628 31.9554 174.8712 11 K 4.6870 9.1193 120.6715 54.7062 36.7049 175.2737 12 I 4.8789 8.0714 124.0852 59.4381 40.7212 173.9208 13 Y 4.5773 8.9739 129.2043 57.7199 39.8576 174.7202 14 I 4.8460 7.8143 128.8463 59.9420 36.4688 173.8820 15 A 4.2351 8.9590 127.7752 49.4338 20.2527 176.8490 16 G 4.5799 8.1974 112.9930 43.9453 0.0000 171.1191 17 P 4.1870 0.0000 0.0000 62.7052 31.4082 177.8870 18 A 3.6204 7.2162 124.7418 55.4119 18.1784 180.7546 19 V 3.4500 7.3264 114.0155 64.3959 31.1307 176.8665 20 F 4.8082 7.3833 116.9283 57.4047 39.2122 175.8372 21 N 4.5748 8.0057 119.6124 52.5469 38.9183 174.1699 22 P 4.3814 0.0000 0.0000 65.5154 31.8691 177.5262 23 D 4.3902 7.7097 117.8935 55.3870 40.2621 178.4985 *25 G 3.4690 7.7989 107.2492 43.4865 0.0000 173.7942 26 A 4.0533 8.1412 123.2194 55.4501 18.2367 180.1263 27 S 4.0697 8.6525 112.7766 61.6868 62.9624 176.0998 28 Y 3.8491 7.7042 122.5071 60.7024 38.7053 177.3163 29 Y 4.1660 8.0890 117.9655 61.1265 37.9346 178.4230 30 N 4.3499 8.6552 117.8962 56.1657 38.6155 177.6094 31 K 3.8356 7.6720 119.5957 59.2283 32.0549 179.5540 32 V 2.8581 7.1894 118.3669 65.7646 31.3495 178.1581 33 R 3.7636 8.1021 118.1286 59.3366 29.4833 178.7056 34 E 3.8864 8.0828 118.9271 59.0220 29.3762 178.6395 35 L 3.8400 7.4692 119.4844 58.2181 42.5170 178.6888 36 L 3.9894 7.8474 119.0056 57.3782 41.5807 179.2450 37 K 3.9632 8.0845 119.7362 59.4343 31.8414 178.9426 38 K 4.1264 7.5822 117.6644 58.4189 31.9311 177.4903 39 E 4.5789 7.8812 115.7169 55.2095 30.0769 174.9098 40 N 4.2317 7.8452 115.9078 54.9229 38.4011 174.0076 41 V 5.0146 7.8049 118.8542 60.2875 34.4189 172.4471 *43 P 4.2268 0.0000 0.0000 62.8017 32.6166 176.5101 44 L 4.5000 9.0866 124.1553 53.5215 43.1174 175.1696 45 I 4.1878 7.8502 125.3006 58.5745 38.6989 175.3745 46 P 4.7030 0.0000 0.0000 64.7883 31.2689 177.1215 47 T 4.2750 7.2854 104.9379 61.3951 69.4492 174.6041 48 D 4.2802 7.9082 123.7669 55.9986 41.2317 175.9051 49 N 4.1212 8.8026 120.6846 53.7558 36.3889 174.4075 50 E 3.8388 8.1991 117.3021 56.2352 30.2154 176.2453 51 A 4.3769 8.4136 129.4139 52.0723 19.5830 176.5106 52 T 4.3334 8.2501 107.7416 62.5325 70.2860 175.4470 53 E 4.4970 7.8625 121.9395 54.4510 31.8483 176.1553 54 A 3.9985 8.6407 125.8896 55.7352 18.3919 180.0516 55 L 3.9340 7.8798 116.5095 57.9020 41.6943 179.4245 56 D 4.3409 7.9968 118.6038 57.1808 40.8932 178.5752 57 I 3.6846 7.8021 120.3490 64.3060 37.0643 178.3123 58 R 3.8316 8.0744 119.5418 59.6040 29.8477 178.2614 59 Q 3.9542 8.2526 119.3300 59.2143 28.8026 178.4278 60 K 3.9847 7.9747 118.5444 59.4713 32.4786 178.8467 61 N 4.5492 8.3475 116.8636 56.2921 38.4095 177.5247 62 I 3.7203 8.0182 121.4947 64.1290 37.2033 179.2729 63 Q 4.2554 8.1538 120.0116 56.1931 28.7429 178.1249 *65 I 3.8647 7.7819 120.4380 60.7345 39.1180 178.3053 66 K 3.9434 8.0581 118.5465 59.3471 31.9023 177.8644 67 D 4.5601 8.0340 117.1242 55.5059 41.2116 176.5359 68 C 4.5074 7.3698 114.0150 57.8580 30.6563 173.0255 69 D 4.7138 8.7547 120.0318 56.0626 41.4684 176.7533 70 A 4.7597 7.6911 117.7196 50.7240 23.1717 174.9857 71 V 4.7865 8.4850 118.9551 61.3060 34.4699 174.4135 72 I 5.0248 8.6107 128.4631 59.7383 39.3788 174.2431 73 A 5.1515 9.1866 130.1085 50.0569 21.4465 174.8923 74 D 3.4278 8.9869 124.0878 53.0062 40.9683 175.4162 75 L 4.5411 7.9435 127.1919 54.5016 42.0697 177.5386 76 S 4.4922 8.2555 115.5798 57.5811 64.1957 172.3918 77 P 4.3327 0.0000 0.0000 63.5895 31.0930 175.5015 78 F 4.7295 8.7124 123.8516 57.2127 41.4550 174.4424 79 R 3.4457 9.0568 128.3129 56.9009 27.5645 175.0511 80 G 3.6438 7.8146 103.7988 44.7230 0.0000 173.7219 81 H 4.4466 8.4670 115.9681 57.2231 29.3172 175.4062 82 E 4.5397 7.9527 119.8125 54.4856 30.4717 174.3179 83 P 5.0830 0.0000 0.0000 61.5665 32.3867 176.1293 84 D 4.6084 8.4121 119.0485 54.4350 42.4490 176.7521 85 C 4.3765 8.9047 122.2590 61.1575 29.7982 176.3467 86 G 3.6129 8.3087 108.0098 48.0226 0.0000 175.5965 87 T 4.1848 8.6211 119.6226 65.7299 68.4221 176.4787 88 A 3.9727 8.1232 122.6005 55.1319 18.3070 179.3407 89 F 3.9928 8.5475 119.2588 61.6278 38.9475 177.2597 90 E 4.0345 8.5456 118.2175 59.3266 29.1910 179.4697 91 V 3.7154 8.2610 118.8282 65.8882 31.5786 178.2936 92 G 3.4626 8.1469 105.5355 47.8002 0.0000 175.0080 93 C 3.7921 7.9464 121.3137 62.1520 31.5522 175.6032 94 A 3.9284 8.0673 121.9850 55.0344 18.0355 179.3032 95 A 3.9150 8.2093 119.2450 55.4626 18.2355 179.8224 96 A 3.9986 7.8034 117.8988 54.5966 18.4678 178.8109 97 L 4.3345 7.3374 114.9223 53.8179 41.9761 176.3091 98 N 4.3879 7.7493 114.9068 54.3845 38.0594 175.0715 99 K 4.5534 7.7884 126.6239 56.6342 32.4301 180.8310 *101 V 4.1038 8.7138 127.8512 63.6445 32.4502 172.8605 102 L 5.1430 9.1824 128.0904 53.1403 44.8289 175.6761 103 T 5.4460 8.8822 112.9037 60.0143 72.4558 172.5743 104 F 5.8191 8.9469 117.0436 56.1914 42.0663 172.9818 105 T 5.0799 8.8179 113.0146 60.9070 70.1655 173.9566 106 S 4.4144 8.8459 120.8230 59.6048 63.4903 173.8845 107 D 4.5474 8.2374 120.3046 53.1260 42.0724 174.5770 108 R 4.3585 8.4656 124.2996 55.9326 30.8902 177.5551 109 R 4.2479 7.7886 118.3173 56.0031 31.7853 178.1496 110 N 5.1590 8.5803 116.5781 52.3877 38.2026 178.8114 *112 R 4.6059 8.5243 122.7600 57.3905 32.0841 177.4764 113 E 4.0060 8.1789 116.4344 59.2683 29.8507 178.3190 114 K 3.9285 8.1251 117.3571 59.6340 30.8050 177.9698 115 Y 4.0013 8.0368 114.8412 58.3093 38.2705 177.1462 116 G 3.7240 8.9699 107.1506 45.4663 0.0000 172.6324 117 S 4.4657 7.3384 113.0425 57.5475 65.8227 175.6528 118 G 4.0103 8.3767 109.8453 46.1015 0.0000 173.6737 119 V 4.7767 7.4180 112.0928 59.3633 35.8297 175.2705 120 D 4.8268 8.5219 122.3156 51.9770 41.2998 177.1259 121 K 4.0776 8.6903 117.1664 59.6158 32.5248 177.1659 122 D 4.6813 8.2408 117.5972 53.6705 40.9491 175.6470 123 N 4.2658 8.1012 115.8660 54.3783 37.9526 173.4934 124 L 4.5159 8.1004 116.5284 52.9819 43.3516 176.5924 125 R 4.3513 8.5687 122.5145 56.5129 30.7896 175.9831 126 V 4.1427 8.3078 124.2692 60.8218 32.6839 175.6347 127 E 4.1699 8.9976 127.3101 57.0362 30.4893 176.8231 128 G 4.2611 8.2861 109.0583 44.6265 0.0000 172.6979 129 F 4.5982 7.8703 112.4717 56.6779 40.4953 176.0276 130 G 3.9037 8.2427 107.4491 46.7664 0.0000 173.8507 131 L 4.5727 7.4992 117.6299 51.6054 44.7869 175.9689 132 P 4.7926 0.0000 0.0000 63.7813 31.6988 175.3707 133 F 4.8465 7.0299 112.3022 55.3225 40.4184 172.7134 134 N 4.5775 9.3614 117.9048 53.4003 39.4733 175.6841 135 L 4.3064 8.8801 128.1958 55.8615 38.5951 178.1572 *137 L 4.2347 7.5304 115.7469 54.8304 44.0997 176.5105 138 Y 4.8476 8.1318 121.4763 55.8723 40.1569 175.2066 139 D 4.7384 8.3089 124.8281 52.8053 40.1013 176.2776 140 G 3.7068 6.2186 108.4150 44.7664 0.0000 174.8755 141 V 3.5977 7.1589 119.3558 61.9092 32.0605 175.2413 142 E 3.7027 8.4232 126.6240 56.6518 29.7016 176.5302 143 V 3.8106 8.0623 125.1823 62.2174 32.0870 175.8398 144 F 4.7182 8.7980 126.5680 57.0859 39.8332 176.2356 145 D 4.8148 8.7485 120.9886 55.9863 41.4551 177.1830 146 S 4.3262 7.6625 112.1547 55.9597 67.1229 175.5924 147 F 3.2550 7.4428 124.0217 61.2643 39.0274 177.0490 148 E 4.0723 8.0645 117.8693 59.5049 29.2615 179.3787 149 S 4.1250 8.0519 114.0730 61.1790 63.1019 176.4142 150 A 2.5800 7.4291 124.0386 54.4540 18.0845 179.3865 151 F 4.1966 7.9962 119.3090 61.2660 39.5035 177.5170 152 K 3.7801 8.0415 118.3018 59.4009 31.8986 178.6386 153 Y 3.9258 7.5950 119.5797 60.4737 38.6146 177.6404 154 F 4.1567 8.3475 121.6248 61.6302 39.2516 177.2156 155 L 3.7481 7.6101 116.6365 57.5023 41.4039 178.9798 156 A 4.0700 7.5503 119.2075 53.5662 18.5683 177.6009 157 N 4.6681 7.3485 111.3237 52.8785 40.3833 174.9298 158 F 4.2386 7.7162 120.3240 55.1854 39.1449 172.1347 159 P 4.4689 0.0000 0.0000 61.7043 32.5854 177.6293 160 S 4.3850 8.4276 113.9638 59.0027 62.8636 174.4475 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 3 H 8.44 4.60 0.00 3.18 3.29 0.00 5.81 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 H 8.68 3.91 0.00 3.31 3.34 0.00 5.90 0.00 0.00 0.00 0.00 7.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 H 8.08 4.43 0.00 3.14 3.29 0.00 5.90 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 H 8.77 4.22 0.00 3.15 3.27 0.00 5.67 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 H 8.27 4.79 0.00 3.07 3.13 0.00 5.97 0.00 0.00 0.00 0.00 6.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 H 8.28 4.46 0.00 3.16 3.24 0.00 6.01 0.00 0.00 0.00 0.00 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *10 R 8.26 4.52 0.00 2.03 2.15 0.00 3.48 0.00 0.00 3.63 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 1.86 0.00 11 K 9.12 4.69 0.00 1.66 1.63 0.00 1.79 0.00 0.00 1.66 0.00 0.00 2.91 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.33 1.37 7.81 12 I 8.07 4.88 1.68 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.43 0.22 0.80 0.00 0.00 13 Y 8.97 4.58 0.00 3.07 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 14 I 7.81 4.85 1.76 0.00 0.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.90 1.14 0.00 0.00 15 A 8.96 4.24 1.45 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 16 G 8.20 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 0.00 0.00 0.00 0.00 17 P 0.00 4.19 0.00 1.78 1.52 0.00 3.46 0.00 0.00 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.73 0.00 18 A 7.22 3.62 0.49 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 0.00 0.00 0.00 19 V 7.33 3.45 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 -0.42 0.00 0.00 0.72 0.00 0.00 20 F 7.38 4.81 0.00 3.27 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 21 N 8.01 4.57 0.00 2.86 2.79 0.00 0.00 6.93 7.77 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 22 P 0.00 4.38 0.00 2.05 2.15 0.00 3.68 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.11 0.00 23 D 7.71 4.39 0.00 2.85 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 *25 G 7.80 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 0.00 0.00 0.00 26 A 8.14 4.05 1.44 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 0.00 0.00 0.00 27 S 8.65 4.07 0.00 4.02 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 28 Y 7.70 3.85 0.00 2.82 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 29 Y 8.09 4.17 0.00 2.94 2.78 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 30 N 8.66 4.35 0.00 2.70 2.81 0.00 0.00 7.00 7.19 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 31 K 7.67 3.84 0.00 1.64 1.62 0.00 1.59 0.00 0.00 1.49 0.00 0.00 2.86 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.37 1.49 7.81 32 V 7.19 2.86 1.75 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 0.63 0.00 0.00 -0.76 0.00 0.00 33 R 8.10 3.76 0.00 1.92 1.89 0.00 3.12 0.00 0.00 3.03 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.75 0.00 34 E 8.08 3.89 0.00 2.07 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 2.27 2.28 0.00 35 L 7.47 3.84 0.00 1.72 1.61 1.00 1.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 36 L 7.85 3.99 0.00 1.71 1.82 0.01 0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 0.00 0.00 0.00 0.00 37 K 8.08 3.96 0.00 1.94 1.79 0.00 1.62 0.00 0.00 1.63 0.00 0.00 2.91 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.44 1.48 7.81 38 K 7.58 4.13 0.00 1.82 1.92 0.00 1.76 0.00 0.00 1.74 0.00 0.00 3.03 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.50 1.68 7.81 39 E 7.88 4.58 0.00 2.24 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 0.00 2.46 2.40 0.00 40 N 7.85 4.23 0.00 2.89 2.93 0.00 0.00 6.88 7.67 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 41 V 7.80 5.01 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 0.81 0.00 0.00 1.32 0.00 0.00 *43 P 0.00 4.23 0.00 2.00 1.94 0.00 3.73 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.88 0.00 44 L 9.09 4.50 0.00 1.71 1.79 0.98 0.64 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 45 I 7.85 4.19 1.68 0.00 0.00 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.83 0.39 -0.20 0.00 0.00 46 P 0.00 4.70 0.00 1.95 2.23 0.00 3.31 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 1.96 1.78 0.00 47 T 7.29 4.27 4.19 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 1.25 0.00 0.00 48 D 7.91 4.28 0.00 2.74 2.59 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 49 N 8.80 4.12 0.00 2.78 2.84 0.00 0.00 7.00 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 50 E 8.20 3.84 0.00 2.14 1.85 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 2.28 2.30 0.00 51 A 8.41 4.38 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 52 T 8.25 4.33 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 1.21 0.00 0.00 53 E 7.86 4.50 0.00 2.18 1.89 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 2.33 2.35 0.00 54 A 8.64 4.00 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 55 L 7.88 3.93 0.00 1.69 1.73 0.92 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 56 D 8.00 4.34 0.00 2.84 2.70 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 57 I 7.80 3.68 2.00 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 1.40 1.03 0.91 0.00 0.00 58 R 8.07 3.83 0.00 1.80 2.06 0.00 2.94 0.00 0.00 3.04 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.48 0.00 59 Q 8.25 3.95 0.00 2.34 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.41 6.58 0.00 0.00 0.00 0.00 0.00 2.36 2.45 0.00 60 K 7.97 3.98 0.00 1.93 1.86 0.00 1.77 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.60 1.62 7.81 61 N 8.35 4.55 0.00 2.90 2.93 0.00 0.00 7.01 6.45 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 62 I 8.02 3.72 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 1.58 0.84 0.91 0.00 0.00 63 Q 8.15 4.26 0.00 2.25 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.39 0.00 0.00 0.00 0.00 0.00 2.35 2.61 0.00 *65 I 7.78 3.86 1.78 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.58 0.15 0.79 0.00 0.00 66 K 8.06 3.94 0.00 1.88 1.86 0.00 1.68 0.00 0.00 1.69 0.00 0.00 2.92 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.45 1.57 7.81 67 D 8.03 4.56 0.00 2.68 2.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 C 7.37 4.51 0.00 3.19 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 69 D 8.75 4.71 0.00 2.38 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 0.00 0.00 0.00 70 A 7.69 4.76 1.39 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 0.00 0.00 0.00 71 V 8.48 4.79 2.19 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 1.31 0.00 0.00 1.06 0.00 0.00 72 I 8.61 5.02 1.90 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 1.09 0.85 0.85 0.00 0.00 73 A 9.19 5.15 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 74 D 8.99 3.43 0.00 2.50 2.37 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 0.00 75 L 7.94 4.54 0.00 1.44 1.19 0.14 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 76 S 8.26 4.49 0.00 3.78 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 77 P 0.00 4.33 0.00 2.21 2.14 0.00 3.78 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.03 0.00 78 F 8.71 4.73 0.00 2.88 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 79 R 9.06 3.45 0.00 1.54 1.67 0.00 2.69 0.00 0.00 2.88 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.90 0.50 0.00 80 G 7.81 3.64 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 0.00 0.00 0.00 81 H 8.47 4.45 0.00 2.91 3.21 0.00 5.70 0.00 0.00 0.00 0.00 7.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 E 7.95 4.54 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 2.56 2.39 0.00 83 P 0.00 5.08 0.00 1.98 1.90 0.00 3.82 0.00 0.00 2.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 2.23 0.00 84 D 8.41 4.61 0.00 2.24 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 0.00 0.00 0.00 0.00 85 C 8.90 4.38 0.00 3.25 3.24 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 0.00 86 G 8.31 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.62 4.18 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 88 A 8.12 3.97 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.55 3.99 0.00 3.19 3.25 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 90 E 8.55 4.03 0.00 2.44 2.22 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 2.53 2.67 0.00 91 V 8.26 3.72 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 1.05 0.00 0.00 0.99 0.00 0.00 92 G 8.15 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 0.00 0.00 0.00 93 C 7.95 3.79 0.00 2.68 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 94 A 8.07 3.93 1.37 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 0.00 0.00 0.00 95 A 8.21 3.92 1.35 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 0.00 0.00 0.00 96 A 7.80 4.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 L 7.34 4.33 0.00 1.68 1.69 0.90 1.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 98 N 7.75 4.39 0.00 2.92 2.91 0.00 0.00 6.93 7.46 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 99 K 7.79 4.55 0.00 1.69 1.03 0.00 1.90 0.00 0.00 1.68 0.00 0.00 2.91 0.00 0.00 3.19 0.00 0.00 0.00 0.00 1.47 1.53 7.81 *101 V 8.71 4.10 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 0.82 0.00 0.00 1.00 0.00 0.00 102 L 9.18 5.14 0.00 1.67 1.65 1.21 0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 103 T 8.88 5.45 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 1.25 0.00 0.00 104 F 8.95 5.82 0.00 3.38 3.34 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 0.00 105 T 8.82 5.08 4.48 0.00 0.00 0.00 0.00 0.00 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 0.00 106 S 8.85 4.41 0.00 4.16 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 0.00 107 D 8.24 4.55 0.00 2.64 2.63 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 0.00 108 R 8.47 4.36 0.00 1.82 1.91 0.00 3.51 0.00 0.00 3.35 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.73 0.00 109 R 7.79 4.25 0.00 1.89 1.91 0.00 3.11 0.00 0.00 3.16 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.68 0.00 110 N 8.58 5.16 0.00 2.70 2.27 0.00 0.00 6.88 8.10 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 *112 R 8.52 4.61 0.00 1.89 2.02 0.00 3.36 0.00 0.00 3.26 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.79 0.00 113 E 8.18 4.01 0.00 2.08 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 2.30 2.31 0.00 114 K 8.13 3.93 0.00 1.58 1.23 0.00 1.70 0.00 0.00 1.68 0.00 0.00 3.31 0.00 0.00 3.22 0.00 0.00 0.00 0.00 1.38 1.56 7.81 115 Y 8.04 4.00 0.00 3.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 116 G 8.97 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 0.00 0.00 0.00 117 S 7.34 4.47 0.00 3.95 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 0.00 118 G 8.38 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 0.00 119 V 7.42 4.78 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 0.73 0.00 0.00 0.92 0.00 0.00 120 D 8.52 4.83 0.00 2.94 2.51 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 0.00 121 K 8.69 4.08 0.00 1.91 2.05 0.00 1.57 0.00 0.00 1.74 0.00 0.00 3.01 0.00 0.00 3.16 0.00 0.00 0.00 0.00 1.46 1.49 7.81 122 D 8.24 4.68 0.00 2.78 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 0.00 123 N 8.10 4.27 0.00 2.85 2.90 0.00 0.00 7.06 7.88 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 0.00 124 L 8.10 4.52 0.00 1.87 1.51 0.91 0.87 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 0.00 125 R 8.57 4.35 0.00 1.67 1.85 0.00 3.18 0.00 0.00 3.15 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.61 0.00 126 V 8.31 4.14 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 0.72 0.00 0.00 0.41 0.00 0.00 127 E 9.00 4.17 0.00 2.19 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 0.00 2.55 2.39 0.00 128 G 8.29 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 0.00 0.00 0.00 0.00 129 F 7.87 4.60 0.00 2.96 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 0.00 130 G 8.24 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 0.00 0.00 0.00 131 L 7.50 4.57 0.00 1.58 1.26 0.78 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 0.00 0.00 0.00 0.00 132 P 0.00 4.79 0.00 1.76 2.10 0.00 2.67 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 0.49 1.34 0.00 133 F 7.03 4.85 0.00 3.10 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 0.00 134 N 9.36 4.58 0.00 2.79 2.90 0.00 0.00 7.37 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 0.00 135 L 8.88 4.31 0.00 1.78 1.73 0.76 -0.61 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 *137 L 7.53 4.23 0.00 1.73 1.47 0.68 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 138 Y 8.13 4.85 0.00 3.19 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 0.00 139 D 8.31 4.74 0.00 2.68 2.61 0.00 0.00 0.00 0.00 0.00 0.00 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 G 6.22 3.71 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 0.00 0.00 0.00 141 V 7.16 3.60 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 0.37 0.00 0.00 0.93 0.00 0.00 142 E 8.42 3.70 0.00 1.76 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 1.61 2.10 0.00 143 V 8.06 3.81 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 1.05 0.00 0.00 1.08 0.00 0.00 144 F 8.80 4.72 0.00 3.41 3.03 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 0.00 145 D 8.75 4.81 0.00 2.76 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 0.00 146 S 7.66 4.33 0.00 4.09 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 0.00 147 F 7.44 3.26 0.00 2.79 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 0.00 148 E 8.06 4.07 0.00 2.11 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 2.44 2.52 0.00 149 S 8.05 4.13 0.00 4.19 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 0.00 150 A 7.43 2.58 1.12 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 0.00 0.00 151 F 8.00 4.20 0.00 2.64 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 0.00 152 K 8.04 3.78 0.00 1.96 1.79 0.00 1.73 0.00 0.00 1.57 0.00 0.00 2.92 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.41 1.63 7.81 153 Y 7.60 3.93 0.00 2.90 2.83 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 0.00 154 F 8.35 4.16 0.00 3.25 3.19 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 0.00 155 L 7.61 3.75 0.00 1.56 1.53 0.39 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 156 A 7.55 4.07 1.12 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 0.00 0.00 157 N 7.35 4.67 0.00 2.36 2.58 0.00 0.00 6.67 7.18 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 0.00 158 F 7.72 4.24 0.00 2.38 1.57 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 0.00 159 P 0.00 4.47 0.00 2.13 1.93 0.00 3.45 0.00 0.00 3.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.83 0.00 160 S 8.43 4.38 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 * Residues marked with a * may have inaccurate shift predictions.