NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 6 K 4.2974 8.3144 122.1414 54.4121 34.2657 176.2335 7 Q 3.9888 7.9129 120.1196 53.7422 29.6366 174.7814 8 S 4.3613 9.3046 121.4574 57.6432 66.1048 172.8675 9 P 4.2261 0.0000 0.0000 65.9365 31.0995 178.8896 10 R 3.9808 7.9419 116.7306 59.6859 30.0756 178.3240 11 E 4.0550 8.1768 118.2251 59.4538 29.3865 179.5668 12 R 3.9497 8.4189 118.5638 59.1675 30.0019 179.1237 13 L 3.9973 8.2481 118.9729 57.7241 41.6472 179.5117 14 L 3.9166 8.0668 118.9419 57.6599 41.5621 179.2193 15 E 3.8819 8.3939 119.0246 59.2344 29.5750 178.6163 16 A 3.9569 8.1453 120.6170 55.1123 18.4379 179.3694 17 A 3.8570 8.2829 119.2945 55.2106 18.3164 179.6955 18 A 3.8551 8.0657 118.9319 55.2516 18.4991 179.8077 19 A 3.9744 7.9519 119.2109 55.3506 18.5202 179.9629 20 L 3.9765 8.2944 118.2243 58.0878 41.7732 179.8239 21 T 4.4285 7.8941 111.1860 64.5176 68.4264 176.0167 22 Y 3.9507 7.6035 121.7278 59.9945 38.8552 177.2982 23 R 3.9561 7.7271 118.2089 58.5500 30.6250 177.2464 24 D 4.7315 8.5038 115.3366 52.8005 42.3664 177.2016 25 G 3.9945 7.4522 106.6861 44.9748 0.0000 175.2916 26 V 3.7181 8.7114 113.4800 63.3362 31.5735 177.9280 27 G 3.7942 7.9243 107.3954 45.9515 0.0000 174.0083 28 I 3.6979 7.5740 113.9191 60.9950 38.1492 176.6702 29 G 3.9468 8.3235 109.4517 43.5115 0.0000 174.9597 30 V 3.5845 8.2557 119.3695 66.1382 31.3361 177.7634 31 E 3.9511 8.2634 117.2738 59.6064 29.3805 179.1979 32 A 3.9725 7.9409 120.0962 54.8633 18.4634 179.3117 33 L 3.8627 8.0280 118.8637 58.6658 42.2486 179.0907 34 C 4.1637 8.4112 117.0777 62.4742 27.8877 176.1194 35 K 3.9050 8.3561 121.2870 59.5200 31.6389 178.8024 36 A 3.9981 7.9260 119.5235 54.9524 18.3847 178.9012 37 A 4.2226 8.1648 117.5355 52.1150 18.9641 177.5500 38 G 3.8565 7.7761 104.8447 46.9411 0.0000 173.9940 39 V 4.5296 7.6213 111.0411 58.8457 35.2227 175.9878 40 S 4.6181 8.2902 116.0620 57.1989 64.3148 174.6039 41 K 4.1530 8.6061 120.6460 59.6404 32.2902 178.6742 42 R 4.1659 8.3299 118.7052 59.7545 30.1621 179.7773 43 S 4.4743 8.0186 112.1107 59.1398 61.9144 175.7749 *45 Y 5.1262 7.7721 119.0806 58.2571 39.5956 176.8246 46 Q 4.1814 8.3290 118.5770 58.4911 28.9974 177.4368 47 L 3.9858 7.7350 117.0388 56.0954 42.2260 177.1009 48 F 4.9437 7.4981 115.2287 55.2533 42.8502 175.3134 49 E 4.0908 9.1062 124.7464 59.2035 29.9536 177.1562 50 S 4.7654 7.5971 111.3477 56.0990 66.9935 175.1241 51 K 3.8425 8.5643 122.4065 59.3490 31.8066 178.5036 52 D 4.3736 8.0113 119.0173 57.5441 40.8232 178.4218 53 E 4.0261 8.2193 118.9858 58.9428 29.3109 179.1569 54 L 2.6514 7.5785 120.5867 57.6197 42.0764 178.7794 55 L 3.7939 7.7392 119.9157 58.0760 41.9660 178.6778 56 A 4.0031 8.0203 120.4539 55.1607 18.2291 179.4909 57 A 3.9508 8.1375 119.2990 55.2377 18.5105 179.7518 58 S 4.0081 8.1624 111.7816 61.4805 62.2575 176.3173 59 L 4.0248 7.7026 120.1230 57.7096 41.6643 179.1995 60 K 4.0875 8.2016 119.4107 59.7811 32.0500 178.7161 61 E 4.1478 8.4429 117.0895 58.4024 29.2206 178.4124 62 R 4.4498 7.7951 116.6820 56.4170 30.5673 178.3911 63 S 4.2996 7.9541 115.1434 61.4036 63.0232 176.0973 64 A 4.0024 8.1561 123.7245 55.0414 17.5270 179.3426 65 A 3.9784 7.9911 118.6864 55.0050 18.4868 179.4775 66 F 4.1768 7.9373 118.2352 61.5354 39.6439 177.4635 67 V 3.0276 8.2680 118.0293 65.8713 31.0480 177.7493 68 A 3.9247 7.8171 119.2679 54.7673 18.1744 179.1423 69 K 4.1340 7.2376 114.6693 58.8551 32.7223 178.9199 70 A 3.9684 7.8180 120.2633 52.9135 18.4880 177.3537 71 L 4.4449 6.5527 116.1280 51.8152 44.2099 174.7303 72 P 3.5080 0.0000 0.0000 61.3918 31.9463 174.4725 73 P 4.3230 0.0000 0.0000 62.1167 31.8716 175.9619 74 A 3.8631 7.8996 120.5973 55.3266 19.0266 178.2829 75 D 5.0198 7.5449 112.8532 53.2999 41.1377 176.5043 76 D 4.4293 7.9655 115.9642 53.2759 40.4229 177.6053 77 G 3.9043 8.0204 107.1349 46.4408 0.0000 173.9650 78 R 4.4696 8.0628 118.2015 55.0066 31.2293 177.2156 79 S 4.4728 8.7890 116.1753 57.1327 65.3315 173.6853 80 P 4.5731 0.0000 0.0000 65.2862 30.9631 179.0733 81 R 3.9850 7.9972 116.0267 59.4138 29.9556 178.8269 82 E 4.0625 8.2500 118.2943 59.5811 28.9590 179.6876 83 R 4.0773 8.3353 118.1809 59.2130 29.9691 179.2989 84 I 4.3136 8.2621 122.2170 65.1757 37.2077 178.9067 85 L 4.2125 8.4632 123.6124 59.7142 40.6482 180.2549 86 Y 4.4091 8.4685 120.5330 60.8065 38.4810 178.4811 87 V 3.8254 7.8841 118.1148 66.4886 31.6636 178.0791 88 F 4.3408 8.3769 117.2322 60.1772 38.7314 177.6463 89 E 3.9761 8.7917 119.0895 59.4902 29.2339 179.3582 90 R 3.7766 7.7410 118.0047 59.3345 30.0432 179.3376 91 V 3.4006 7.3044 116.5246 65.8128 31.4438 177.7047 92 E 3.8284 8.1824 119.1315 59.1791 29.4241 179.0489 93 S 4.0921 8.0276 115.1250 61.8432 62.9155 176.7274 94 Q 3.8164 7.9811 120.2973 58.6961 28.0744 178.7564 95 A 3.6039 7.3942 121.3133 54.7018 18.3675 179.3013 96 G 3.6447 7.7787 102.4531 45.4849 0.0000 174.2248 97 A 4.2342 7.6816 125.9465 51.0940 19.1443 176.6182 98 P 4.2692 0.0000 0.0000 66.0109 31.3415 177.1063 99 D 4.6848 8.0261 115.3129 53.7857 41.0466 176.0590 100 F 4.5297 8.0242 123.0206 58.6370 39.5972 174.8625 101 Q 4.2224 8.6936 127.7438 55.2741 29.6738 176.2518 102 G 3.3635 5.3800 105.8104 44.3007 0.0000 172.9669 103 C 4.3719 8.3801 118.3845 58.8287 32.5894 174.3825 104 R 3.8888 8.4377 128.1797 59.8480 29.4829 178.0448 105 Y 4.0645 7.0289 115.6764 60.8697 38.0044 177.5286 106 L 3.9937 8.1115 120.5711 58.1664 42.1785 178.5512 107 A 3.9188 7.9984 120.5383 55.2284 18.3140 179.5452 108 V 3.4918 7.6180 116.4831 66.4458 31.0109 178.3147 109 Q 4.0297 7.9303 117.1640 59.0602 28.3570 178.8029 110 I 3.7704 7.7586 119.8167 64.4884 37.2114 178.1156 111 E 4.1055 8.3946 118.8473 59.3024 29.3628 179.0722 112 L 4.0470 7.9990 118.2464 55.2064 42.1418 177.1519 113 K 3.7546 7.6037 115.8726 56.4932 30.3462 176.1109 114 D 4.4097 7.4848 116.4613 53.7005 41.9163 175.2029 115 Q 3.9979 8.6331 125.8557 58.0974 28.9531 177.7878 116 A 4.2244 7.7823 118.9173 53.2712 19.3339 177.8047 117 H 4.1599 8.2362 117.0416 55.6400 31.3835 174.1382 118 P 4.2411 0.0000 0.0000 66.0866 30.9953 178.6430 119 A 4.0438 8.2486 120.0750 54.9044 18.3533 179.3495 120 S 4.0772 8.1117 111.2631 61.5990 62.5629 176.4341 121 R 3.9511 8.2431 120.8790 59.2204 29.8141 179.2150 122 V 3.5842 7.8661 117.7433 65.9613 31.5776 177.9272 123 A 4.0798 8.2989 120.6421 55.3603 18.2045 178.8816 124 Y 4.0089 8.5419 118.5073 60.9274 38.7632 178.2800 125 Q 4.0014 8.2908 120.4496 59.1505 29.3254 177.9703 126 I 3.5015 7.7268 120.8618 64.4710 36.8734 178.6107 127 K 3.9147 7.7929 117.5111 58.9258 31.8864 179.0644 128 A 3.9781 7.6496 120.8744 55.0040 18.5472 178.9819 129 D 4.4445 8.2386 117.7508 57.1904 40.8917 179.5406 130 L 3.6321 7.4877 118.5887 55.2410 41.8923 178.4265 *132 A 4.2679 8.0350 122.2282 51.6568 20.8066 179.7106 133 F 4.0124 8.1311 117.4998 61.5524 39.3594 177.3487 134 F 4.3587 7.8481 117.2862 60.5426 38.6494 177.5661 135 R 3.8955 8.0708 117.8087 59.4967 29.8420 178.3197 136 S 4.0012 8.1320 112.8716 61.5622 62.3050 176.0137 137 E 3.7882 8.0289 121.0968 59.0265 28.9875 179.2147 138 A 3.9832 8.3324 121.3599 55.2435 18.6360 179.3559 139 E 3.8513 8.2960 117.9218 59.4111 29.4833 179.0016 140 R 4.0469 8.1807 118.3938 58.9173 30.2278 177.8313 141 G 3.8944 8.2720 103.4739 44.2758 0.0000 173.5053 142 G 3.7762 7.8797 107.8682 46.1716 0.0000 174.2671 143 A 4.2391 8.0708 122.5789 51.6039 19.1096 178.5155 144 S 4.2039 9.0654 118.0432 61.1084 62.5314 174.7648 145 D 4.6140 7.6324 121.1943 50.8125 41.7340 173.0386 146 P 4.2503 0.0000 0.0000 65.1837 31.3925 177.7420 147 D 4.3504 8.0411 117.2015 57.2123 40.7730 178.3186 148 L 3.9216 8.0264 120.4964 58.2373 42.1724 178.7414 149 L 4.1635 8.4313 121.5061 57.4800 41.9710 178.8110 150 A 4.0975 8.4333 121.1553 55.3260 18.3744 179.8431 151 R 3.9714 8.3006 116.7915 59.3479 29.8655 179.3921 152 Q 3.9646 8.2654 117.9940 59.0065 28.7261 178.6481 153 L 3.9382 8.2459 120.2889 57.9756 41.5989 179.6221 154 I 4.1212 8.0546 118.3918 63.8263 37.8388 177.7089 155 L 4.0523 8.1222 121.5903 58.1991 41.9801 179.1876 156 V 3.6920 8.2142 118.4550 65.7513 31.3479 177.6430 157 F 4.2565 9.0420 121.0108 61.6358 39.1807 176.9657 158 D 4.6258 8.7695 118.5889 57.2794 40.6301 178.9848 159 G 3.6227 8.6381 106.4490 47.7559 0.0000 175.5706 160 A 4.0289 8.5495 124.0114 54.9832 18.3583 179.9224 161 S 4.1696 8.3127 113.7404 61.6462 62.8669 176.8941 162 A 3.9693 8.3162 123.6639 55.3439 18.0984 180.0004 163 R 3.9170 8.2769 116.5321 59.2023 30.1209 179.2294 164 A 4.8680 7.8733 122.2972 54.7757 18.2305 179.9219 165 G 3.4627 8.4837 103.7611 46.9880 0.0000 174.8329 166 I 4.3036 7.4535 112.0107 60.0244 38.0980 176.2408 167 G 3.8428 7.8357 108.1599 46.4629 0.0000 174.7576 168 A 4.2263 8.2298 124.6655 53.7704 19.2474 178.6342 169 D 4.5651 7.6552 114.8159 53.4337 43.9967 175.1910 170 N 4.5465 8.8035 123.1848 53.1523 38.1336 175.9524 171 L 3.8646 9.2202 119.3053 55.0513 40.5624 174.3282 172 T 4.2632 7.4174 115.9656 64.3121 68.4862 174.4432 173 G 3.9152 8.9295 113.7321 46.3343 0.0000 173.7500 174 L 4.4904 7.8779 122.2129 56.1668 43.4180 178.6616 175 I 3.6845 7.5036 119.1449 64.2328 37.2421 178.2784 176 V 3.5246 7.6601 118.4570 65.7484 31.4952 176.1555 177 P 4.3200 0.0000 0.0000 65.6570 31.1547 178.8511 178 T 3.7971 7.6001 114.7771 66.5154 68.3681 176.6477 179 L 3.7426 7.9805 121.1401 58.0865 41.5598 179.5273 180 T 3.8341 8.1607 115.9318 67.1474 68.4298 176.6594 181 T 3.8293 7.8677 117.2343 66.6652 68.6103 176.8106 182 L 3.9811 7.9318 120.8490 57.7202 41.3856 179.6387 183 L 3.9977 8.0710 118.4807 57.7924 41.8662 178.9150 184 D 4.4617 8.4211 118.9893 57.3577 40.5532 178.7448 185 A 4.0219 7.9210 119.8912 54.6003 18.6625 178.5854 186 A 4.1364 7.8017 117.1841 50.9922 18.8499 173.0128 187 D 4.5531 7.6166 127.9725 54.4932 41.8998 174.5391 *189 H 4.5283 8.6949 118.3260 54.8274 28.6723 170.7285 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 6 K 8.31 4.30 0.00 1.79 1.80 0.00 1.78 0.00 0.00 1.70 0.00 0.00 2.83 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.26 1.01 7.81 7 Q 7.91 3.99 0.00 2.09 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.57 6.97 0.00 0.00 0.00 0.00 0.00 2.35 2.42 0.00 8 S 9.30 4.36 0.00 4.09 3.98 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 9 P 0.00 4.23 0.00 2.18 2.17 0.00 3.60 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 2.12 2.16 0.00 10 R 7.94 3.98 0.00 1.84 1.94 0.00 3.03 0.00 0.00 3.31 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.71 0.00 11 E 8.18 4.06 0.00 2.20 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 2.35 2.51 0.00 12 R 8.42 3.95 0.00 2.00 2.11 0.00 3.13 0.00 0.00 3.18 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 1.92 0.00 13 L 8.25 4.00 0.00 2.00 1.73 1.08 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 14 L 8.07 3.92 0.00 1.87 1.72 1.03 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 15 E 8.39 3.88 0.00 2.10 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 2.30 2.32 0.00 16 A 8.15 3.96 1.36 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 0.00 0.00 17 A 8.28 3.86 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 18 A 8.07 3.86 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 0.00 0.00 0.00 0.00 0.00 0.00 19 A 7.95 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 20 L 8.29 3.98 0.00 1.71 1.70 0.91 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 21 T 7.89 4.43 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 1.22 0.00 0.00 22 Y 7.60 3.95 0.00 2.85 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 23 R 7.73 3.96 0.00 1.87 1.98 0.00 3.27 0.00 0.00 3.23 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.61 0.00 24 D 8.50 4.73 0.00 2.75 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 25 G 7.45 3.99 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 0.00 0.00 0.00 26 V 8.71 3.72 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 0.68 0.00 0.00 0.93 0.00 0.00 27 G 7.92 3.79 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 0.00 0.00 0.00 28 I 7.57 3.70 1.85 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.58 0.92 0.00 0.00 29 G 8.32 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 30 V 8.26 3.58 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 1.20 0.00 0.00 0.96 0.00 0.00 31 E 8.26 3.95 0.00 2.02 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 2.43 2.35 0.00 32 A 7.94 3.97 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 33 L 8.03 3.86 0.00 1.97 1.76 0.88 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 34 C 8.41 4.16 0.00 2.99 3.21 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 35 K 8.36 3.90 0.00 1.89 1.94 0.00 1.64 0.00 0.00 1.65 0.00 0.00 2.95 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.44 1.46 7.81 36 A 7.93 4.00 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 37 A 8.16 4.22 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 38 G 7.78 3.86 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 0.00 0.00 0.00 0.00 0.00 0.00 39 V 7.62 4.53 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 0.86 0.00 0.00 0.95 0.00 0.00 40 S 8.29 4.62 0.00 4.01 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 41 K 8.61 4.15 0.00 1.87 2.13 0.00 1.90 0.00 0.00 1.79 0.00 0.00 3.01 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.54 1.49 7.81 42 R 8.33 4.17 0.00 1.88 1.97 0.00 3.21 0.00 0.00 3.36 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.71 0.00 43 S 8.02 4.47 0.00 4.12 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 *45 Y 7.77 5.13 0.00 3.07 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 46 Q 8.33 4.18 0.00 2.18 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.57 6.94 0.00 0.00 0.00 0.00 0.00 2.42 2.55 0.00 47 L 7.74 3.99 0.00 1.49 0.89 0.94 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 48 F 7.50 4.94 0.00 2.95 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 49 E 9.11 4.09 0.00 1.98 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 0.00 2.34 2.44 0.00 50 S 7.60 4.77 0.00 4.11 4.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.56 3.84 0.00 1.78 1.84 0.00 1.77 0.00 0.00 1.78 0.00 0.00 2.96 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.46 1.44 7.81 52 D 8.01 4.37 0.00 2.69 2.57 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 53 E 8.22 4.03 0.00 2.22 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 2.36 2.52 0.00 54 L 7.58 2.65 0.00 0.81 1.43 0.25 0.30 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 55 L 7.74 3.79 0.00 1.74 1.78 0.87 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 56 A 8.02 4.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 A 8.14 3.95 1.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 S 8.16 4.01 0.00 3.81 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 59 L 7.70 4.02 0.00 1.89 1.84 0.96 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 60 K 8.20 4.09 0.00 1.91 1.83 0.00 1.65 0.00 0.00 1.67 0.00 0.00 2.96 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.45 1.49 7.81 61 E 8.44 4.15 0.00 2.06 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 2.38 2.50 0.00 62 R 7.80 4.45 0.00 1.99 1.98 0.00 3.13 0.00 0.00 3.32 7.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.69 0.00 63 S 7.95 4.30 0.00 4.01 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 64 A 8.16 4.00 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 65 A 7.99 3.98 1.41 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 0.00 0.00 66 F 7.94 4.18 0.00 3.25 3.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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0.00 75 D 7.54 5.02 0.00 2.62 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 76 D 7.97 4.43 0.00 2.73 2.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 G 8.02 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 78 R 8.06 4.47 0.00 1.93 1.89 0.00 3.28 0.00 0.00 3.34 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.61 0.00 79 S 8.79 4.47 0.00 4.06 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 80 P 0.00 4.57 0.00 2.17 2.35 0.00 3.88 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 2.10 2.03 0.00 81 R 8.00 3.98 0.00 1.87 2.01 0.00 3.26 0.00 0.00 3.34 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.73 0.00 82 E 8.25 4.06 0.00 2.32 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 0.00 2.38 2.39 0.00 83 R 8.34 4.08 0.00 2.10 2.22 0.00 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0.00 100 F 8.02 4.53 0.00 3.05 3.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 Q 8.69 4.22 0.00 0.93 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 5.12 0.00 0.00 0.00 0.00 0.00 2.03 2.07 0.00 102 G 5.38 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 0.00 0.00 0.00 103 C 8.38 4.37 0.00 3.21 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 0.00 104 R 8.44 3.89 0.00 1.37 0.75 0.00 2.41 0.00 0.00 3.01 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 1.47 0.00 105 Y 7.03 4.06 0.00 3.05 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 0.00 106 L 8.11 3.99 0.00 1.88 1.89 1.00 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 107 A 8.00 3.92 1.36 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 0.00 0.00 108 V 7.62 3.49 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 1.02 0.00 0.00 0.94 0.00 0.00 109 Q 7.93 4.03 0.00 2.32 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.58 0.00 0.00 0.00 0.00 0.00 2.48 2.63 0.00 110 I 7.76 3.77 1.98 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.62 0.91 0.00 0.00 111 E 8.39 4.11 0.00 1.90 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 2.43 0.00 112 L 8.00 4.05 0.00 1.63 1.64 0.72 0.67 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 0.00 113 K 7.60 3.75 0.00 1.89 1.86 0.00 1.74 0.00 0.00 1.63 0.00 0.00 2.91 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.50 1.53 7.81 114 D 7.48 4.41 0.00 2.72 2.54 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 0.00 115 Q 8.63 4.00 0.00 2.04 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.79 0.00 0.00 0.00 0.00 0.00 2.37 2.36 0.00 116 A 7.78 4.22 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 125 Q 8.29 4.00 0.00 2.32 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.55 0.00 0.00 0.00 0.00 0.00 2.37 2.43 0.00 126 I 7.73 3.50 1.50 0.00 0.00 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.95 -0.02 0.00 0.00 127 K 7.79 3.91 0.00 1.59 1.78 0.00 1.66 0.00 0.00 1.89 0.00 0.00 3.05 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.59 1.67 7.81 128 A 7.65 3.98 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 0.00 129 D 8.24 4.44 0.00 2.78 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 0.00 130 L 7.49 3.63 0.00 1.50 1.51 0.13 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.73 0.00 0.00 0.00 0.00 0.00 0.00 *132 A 8.04 4.27 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 0.00 133 F 8.13 4.01 0.00 2.98 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 0.00 134 F 7.85 4.36 0.00 3.20 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 0.00 135 R 8.07 3.90 0.00 1.96 2.13 0.00 3.24 0.00 0.00 3.28 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.75 0.00 136 S 8.13 4.00 0.00 3.85 3.81 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 0.00 137 E 8.03 3.79 0.00 1.80 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 1.47 1.78 0.00 138 A 8.33 3.98 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 139 E 8.30 3.85 0.00 2.03 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 2.29 2.30 0.00 140 R 8.18 4.05 0.00 1.91 1.89 0.00 3.28 0.00 0.00 3.19 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.62 0.00 141 G 8.27 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 0.00 142 G 7.88 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 0.00 0.00 0.00 143 A 8.07 4.24 1.27 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 0.00 0.00 0.00 144 S 9.07 4.20 0.00 3.78 3.98 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 0.00 145 D 7.63 4.61 0.00 2.65 2.47 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 0.00 146 P 0.00 4.25 0.00 2.20 2.09 0.00 3.65 0.00 0.00 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.17 0.00 147 D 8.04 4.35 0.00 2.86 2.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 L 8.03 3.92 0.00 1.92 1.86 0.93 0.50 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 0.00 149 L 8.43 4.16 0.00 1.77 1.79 0.93 1.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 150 A 8.43 4.10 1.49 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 0.00 151 R 8.30 3.97 0.00 2.04 2.03 0.00 3.16 0.00 0.00 3.19 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.86 0.00 152 Q 8.27 3.96 0.00 2.24 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.78 0.00 0.00 0.00 0.00 0.00 2.38 2.58 0.00 153 L 8.25 3.94 0.00 1.13 0.72 0.74 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 154 I 8.05 4.12 2.15 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 1.47 1.36 1.08 0.00 0.00 155 L 8.12 4.05 0.00 1.97 1.90 0.96 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 156 V 8.21 3.69 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 0.96 0.00 0.00 157 F 9.04 4.26 0.00 3.40 3.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 158 D 8.77 4.63 0.00 3.18 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 0.00 159 G 8.64 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 0.00 0.00 0.00 160 A 8.55 4.03 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 161 S 8.31 4.17 0.00 3.86 4.07 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 0.00 162 A 8.32 3.97 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 0.00 163 R 8.28 3.92 0.00 1.97 2.01 0.00 3.15 0.00 0.00 3.19 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.79 0.00 164 A 7.87 4.87 1.56 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 0.00 0.00 165 G 8.48 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 0.00 166 I 7.45 4.30 1.84 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.70 0.91 0.00 0.00 167 G 7.84 3.84 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 0.00 0.00 0.00 0.00 0.00 0.00 168 A 8.23 4.23 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 169 D 7.66 4.57 0.00 2.65 2.49 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 0.00 170 N 8.80 4.55 0.00 2.84 2.92 0.00 0.00 6.35 7.79 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 0.00 171 L 9.22 3.86 0.00 1.85 1.89 0.93 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 172 T 7.42 4.26 4.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 173 G 8.93 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 0.00 0.00 0.00 174 L 7.88 4.49 0.00 1.74 1.80 0.91 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 0.00 0.00 0.00 0.00 175 I 7.50 3.68 2.03 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 1.53 0.85 0.94 0.00 0.00 176 V 7.66 3.52 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 1.06 0.00 0.00 0.93 0.00 0.00 177 P 0.00 4.32 0.00 2.17 2.06 0.00 3.67 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 2.27 2.15 0.00 178 T 7.60 3.80 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 1.12 0.00 0.00 179 L 7.98 3.74 0.00 1.73 1.55 0.66 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 180 T 8.16 3.83 4.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 181 T 7.87 3.83 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 1.18 0.00 0.00 182 L 7.93 3.98 0.00 1.71 1.64 0.81 0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 183 L 8.07 4.00 0.00 1.54 1.70 0.90 0.94 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 0.00 184 D 8.42 4.46 0.00 2.68 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 0.00 185 A 7.92 4.02 1.36 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 0.00 0.00 186 A 7.80 4.14 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 0.00 187 D 7.62 4.55 0.00 2.84 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 *189 H 8.69 4.53 0.00 2.95 2.88 0.00 7.23 0.00 0.00 0.00 0.00 6.91 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.