NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.0252 8.5298 119.6722 55.6412 33.2023 174.4721 2 N 4.3889 7.1562 120.0805 49.8689 41.1259 173.6385 3 I 3.5721 9.1440 120.7525 64.3162 38.1253 178.7597 4 F 3.9232 8.2039 117.8439 60.7136 38.7352 177.3931 5 E 3.9782 8.6968 118.2730 59.3538 29.1778 179.0931 6 M 3.6676 8.0534 118.5598 58.6831 32.3348 178.4059 7 L 3.9224 8.0509 119.2432 57.5462 41.7349 179.3880 8 R 3.6416 8.3897 119.1153 59.3566 29.7319 178.5983 9 I 3.7069 7.5428 118.3023 64.7487 37.2927 177.9982 10 D 4.5597 8.1920 118.0714 56.7342 40.7150 177.7950 11 E 4.5104 8.6075 117.7169 55.7884 30.9522 177.1960 12 G 3.7743 8.5524 108.2374 44.4400 0.0000 171.6839 13 L 4.8940 7.9944 119.5684 53.5146 44.5361 175.7145 14 R 4.6050 8.7523 124.7663 54.6269 33.7564 175.8648 15 L 4.4923 8.7852 122.3439 54.9892 42.9618 175.8775 16 K 5.1152 7.8124 119.8591 53.9742 35.1497 175.5912 17 I 4.2396 8.1549 126.7433 62.5158 37.6868 174.8884 18 Y 5.0826 9.1169 123.8283 55.5416 42.2030 173.7348 19 K 4.8138 8.6824 119.5801 55.0616 33.6727 177.4783 20 D 4.8250 8.7545 125.7198 52.9225 40.7305 176.7587 21 T 3.8812 8.5225 108.0679 64.6971 68.6948 174.6079 22 E 4.0390 8.2771 119.1678 55.8897 29.8387 176.5764 23 G 3.6326 7.9687 107.1325 45.7079 0.0000 172.6723 24 Y 4.7823 8.0263 117.6825 55.9780 40.1564 174.9707 25 Y 4.7091 8.3461 121.3089 59.0019 39.0775 175.4740 26 T 5.1116 9.0317 119.8708 62.4081 73.8703 172.3886 27 I 4.8638 8.6879 121.8652 60.0866 42.2015 176.4283 28 G 3.9514 9.5651 115.5314 47.2891 0.0000 176.7849 29 I 5.0105 7.8361 118.7641 59.5136 35.3429 174.9916 30 G 4.0995 8.1845 109.7011 46.6193 0.0000 171.6823 31 H 4.4368 8.3775 121.0606 54.1912 29.0773 173.9137 32 L 4.2674 8.0847 129.4560 55.2291 42.5581 176.5043 33 L 4.2770 8.6238 126.7282 56.7031 42.3072 176.7757 34 T 4.1811 7.1968 107.9827 61.6261 69.6447 172.7235 35 K 3.5852 8.3037 123.7688 56.2501 32.6684 177.4164 36 S 4.2192 7.7811 115.1802 57.8157 62.5969 172.1884 37 P 4.5335 0.0000 0.0000 63.5939 31.6604 176.3392 38 S 4.5219 8.2060 115.7694 57.4186 63.1072 174.0329 39 L 3.1074 8.5153 131.3685 58.0789 41.8660 178.4576 40 N 4.2558 8.0688 115.7706 56.1137 38.4790 177.0192 41 A 3.9435 8.0515 121.9755 55.0507 18.4365 179.5058 42 A 3.9091 7.8771 119.2463 55.2943 18.3463 180.0142 43 K 3.8404 8.2377 117.3827 59.5600 32.0750 179.5144 44 S 4.0515 8.1930 113.4322 61.4050 62.2692 176.0036 45 E 3.9504 8.3068 121.3167 59.2361 29.1414 179.0933 46 L 3.9326 8.0945 120.3222 58.3187 42.1309 178.5878 47 D 4.7822 8.2012 120.3056 56.7463 40.5690 178.8726 48 K 3.8900 7.8402 118.3995 59.4380 32.2682 178.3298 49 A 4.1292 7.9529 119.9649 55.2929 18.4077 179.2748 50 I 4.0112 7.8737 117.1692 61.8645 37.3748 177.1636 51 G 3.9117 10.0649 107.2403 45.2138 0.0000 172.8894 52 R 4.4302 7.3701 113.3122 54.5260 31.7776 173.8189 53 N 4.6881 8.5510 118.1425 53.5655 37.7730 174.7317 54 T 4.4252 8.7825 116.9037 60.7858 70.3051 174.3194 55 N 4.8078 8.4826 116.6791 52.8022 37.9743 175.7163 56 G 3.8999 8.1864 105.1189 46.6197 0.0000 173.5393 57 V 5.0281 7.6655 118.1199 60.7411 34.2876 174.4812 58 I 4.9125 8.7875 120.6605 59.1517 41.0266 174.7576 59 T 4.3468 8.7350 113.0395 60.5399 70.4785 175.9765 60 K 3.9043 8.7334 122.3863 59.8201 32.0516 178.3182 61 D 4.3799 8.1022 118.5368 57.5602 40.8072 178.5332 62 E 3.9602 8.3247 118.7111 59.2770 29.4581 179.2363 63 A 4.0588 8.2003 120.8051 55.4344 18.4817 179.6379 64 E 4.2063 8.6056 117.3190 59.1539 29.4623 179.5135 65 K 3.9686 8.3136 120.0344 59.6794 32.2942 178.8080 66 L 4.0462 8.0165 119.2225 57.7005 41.3925 179.3653 67 F 4.6869 8.5061 120.6088 61.4585 39.4242 176.5076 68 N 4.4621 8.5059 116.6589 57.0781 38.7659 176.6164 69 Q 4.0627 8.1181 119.2013 59.2643 28.8339 178.8632 70 D 4.3811 8.5181 119.9384 57.1673 40.8710 178.9673 71 V 3.5580 8.0866 119.0492 65.9855 31.4278 177.3572 72 D 4.3058 8.1250 117.4853 57.5397 40.9501 178.1472 73 A 3.9630 8.5039 121.2108 55.0309 18.3063 179.5122 74 A 3.8572 8.0179 119.2069 55.2218 18.4515 179.9815 75 V 3.2918 7.7671 116.7289 66.1014 31.6127 178.0382 76 R 3.8954 8.3018 118.9286 59.4535 29.6428 178.5843 77 G 3.5774 8.0416 104.4635 47.7728 0.0000 175.4347 78 I 3.7765 7.6907 122.1676 64.2401 36.9530 178.6942 79 L 3.9885 7.6988 118.4654 57.1892 41.4741 179.0250 80 R 4.2135 7.7338 114.2250 56.0626 30.4033 175.8123 81 N 4.6335 7.4169 119.3616 52.3582 39.8245 175.6721 82 A 4.0832 8.5760 127.3096 54.6756 19.1164 179.3085 83 K 4.1586 8.1348 116.7664 59.1774 32.5163 179.1010 84 L 3.9726 8.4186 119.2917 57.0564 41.5988 179.0506 85 K 3.9024 8.1410 120.0198 59.2173 31.9281 177.0107 86 P 4.3156 0.0000 0.0000 65.7512 31.4863 178.2528 87 V 3.9336 7.2614 117.8212 65.4950 31.6435 177.1367 88 Y 4.1010 8.2778 119.4380 61.1611 38.3960 178.0212 89 D 4.4659 8.4978 118.7891 57.2916 40.9972 178.5178 90 S 4.3431 7.7955 112.6228 59.2051 63.5892 174.4021 91 L 4.5559 6.8017 122.3816 53.4948 42.8760 176.5540 92 D 4.5799 8.2312 120.8618 52.7237 41.6911 177.1204 93 A 3.8621 8.3729 121.2698 55.2747 18.0985 180.1566 94 V 2.9888 7.5125 116.0232 66.1563 31.7005 178.4615 95 R 3.5543 7.9940 117.7250 58.8931 29.7047 179.1374 96 R 3.8032 8.0049 117.9773 59.2812 29.9465 178.7945 97 A 3.9927 7.7430 119.7256 55.1673 18.4111 179.5423 98 A 3.6686 7.3288 118.9931 54.9559 18.2369 179.6782 99 L 4.1678 8.0111 118.8861 58.4133 42.2079 179.1314 100 I 3.7254 8.1120 120.0385 64.3386 37.0437 177.6080 101 N 4.2613 8.4396 118.0971 57.2116 38.6931 176.5521 102 M 3.8322 7.9253 119.6281 58.4769 31.9485 179.0110 103 V 3.4869 7.8051 118.1569 65.8275 31.4554 177.6404 104 F 3.9714 8.4148 119.8246 61.4865 39.2746 176.6427 105 Q 4.3405 8.2060 118.0209 58.5044 29.1241 176.7671 106 M 4.6189 8.2958 114.4583 53.6017 32.8405 176.8018 107 G 4.0390 7.8704 105.8447 46.0080 0.0000 173.9382 108 E 3.8061 8.7781 120.4463 59.7966 29.2362 179.5096 109 T 3.9488 7.9050 113.5610 66.5280 68.7182 176.3094 110 G 3.8465 8.0283 106.9553 48.0172 0.0000 175.7574 111 V 3.2212 7.7222 121.2436 65.2748 31.3108 177.8452 112 A 4.1530 8.1858 119.8965 55.0337 18.2141 179.3865 113 G 3.7626 7.8190 102.9402 46.5466 0.0000 174.3389 114 F 4.4750 8.4624 122.4561 56.7970 38.1490 176.4948 115 T 3.9007 8.0003 121.6693 67.1716 68.7845 176.1431 116 N 4.3579 8.0747 117.4915 56.3419 38.6387 177.5921 117 S 4.1344 8.0578 116.0705 61.5546 62.9752 176.4622 118 L 3.9300 8.1831 121.8480 57.7428 41.3079 179.4839 119 R 3.8387 7.9344 118.4663 59.8866 30.0120 178.4187 120 M 4.2229 7.8371 119.6190 57.7191 31.9160 178.7529 121 L 3.9627 8.0014 119.1341 57.9634 41.6771 179.3927 122 Q 3.9878 8.2392 119.5063 59.1813 28.7186 177.8913 123 Q 4.0450 8.2076 118.0768 55.7977 28.7107 176.3848 124 K 2.0000 7.1122 118.1752 57.1444 30.2633 177.6257 125 R 4.0931 6.9976 118.7339 54.2030 27.6585 176.2134 126 W 4.6017 7.3999 122.8985 59.9495 29.4370 177.4674 127 D 4.4631 8.1587 116.9118 57.3766 40.4205 178.2227 128 E 4.0998 8.1281 117.3501 59.2989 29.7727 178.6519 129 A 4.2068 8.5430 120.9322 55.1118 17.9703 180.1013 130 A 4.2428 8.0321 115.2779 53.3519 18.2156 178.6321 *132 N 4.6122 8.0921 120.8581 54.9494 40.7389 176.6358 133 L 4.3393 8.3381 117.1342 57.8159 41.8225 178.4630 134 A 3.7064 7.5863 119.7535 54.1450 18.8512 178.1651 135 K 4.3867 7.5076 117.8062 54.6158 30.9842 176.7449 136 S 4.7373 7.3926 114.6360 55.7799 67.7562 174.9151 137 R 3.9667 8.7633 123.0122 59.4120 29.8185 178.2561 138 W 4.5451 8.6361 127.6859 61.0202 30.4929 177.0901 139 Y 3.3873 8.4132 118.9433 60.7025 38.0820 177.6809 140 N 4.3553 8.1667 115.9430 56.5187 38.7099 177.0936 141 Q 4.2530 8.3905 119.0991 57.3656 30.4738 176.6143 142 T 4.5408 7.5702 109.4800 58.6281 68.5174 172.5528 143 P 3.4516 0.0000 0.0000 65.7130 31.8539 178.5303 144 N 4.1540 7.7494 115.7862 55.9401 38.5722 177.2037 145 R 3.7978 7.7432 119.3208 59.4004 30.3319 178.1805 146 A 3.4976 7.7557 120.7739 54.7263 18.0369 179.3337 147 K 3.9391 8.0612 118.4347 59.8135 32.2156 179.1628 148 R 3.7778 7.8383 118.1109 59.2015 29.9822 179.2368 149 V 3.7362 7.9898 117.9498 66.1351 31.6363 178.0762 150 I 4.1313 8.5086 119.9404 64.9891 36.9422 178.4676 151 T 3.9996 8.3029 116.7423 67.0111 68.1965 176.7727 152 T 3.8492 7.8661 117.5415 66.7076 68.2360 176.8193 153 F 4.1625 7.8433 118.5174 60.3146 38.9727 177.5490 154 R 4.1895 8.4563 118.4121 59.3574 30.0666 177.9127 155 T 4.2431 7.9637 107.6843 61.0113 69.5962 175.5001 156 G 3.4917 7.7256 108.5088 46.0295 0.0000 172.8244 157 T 4.4357 7.2938 108.1318 59.3096 71.6684 173.3417 158 W 4.9856 8.3740 118.9846 56.8787 29.1627 178.1788 159 D 4.4038 8.1432 121.7975 57.6628 40.3257 179.0420 160 A 3.9918 8.1498 119.9650 54.3258 18.2241 177.2716 161 Y 4.6094 8.2952 112.3921 57.7478 38.9170 177.9597 162 K 4.0825 7.9214 120.3891 59.3125 32.2276 177.4914 163 N 4.6571 8.1135 114.0188 53.7089 39.1497 174.5163 164 L 4.3522 7.4403 121.3555 55.4991 42.1017 176.0859 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 8.53 4.03 0.00 0.51 1.34 0.00 0.00 0.00 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.57 0.00 2 N 7.16 4.39 0.00 3.09 2.79 0.00 0.00 5.69 6.69 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 3 I 9.14 3.57 1.85 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 1.44 1.05 0.68 0.00 0.00 4 F 8.20 3.92 0.00 3.31 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 5 E 8.70 3.98 0.00 1.92 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 2.30 2.40 0.00 6 M 8.05 3.67 0.00 2.01 1.68 0.00 0.00 0.00 0.00 0.00 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 2.18 0.00 7 L 8.05 3.92 0.00 1.90 1.47 0.50 0.56 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 8 R 8.39 3.64 0.00 1.92 2.16 0.00 2.98 0.00 0.00 3.03 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.68 0.00 9 I 7.54 3.71 2.23 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 1.57 0.77 1.05 0.00 0.00 10 D 8.19 4.56 0.00 2.72 2.84 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 11 E 8.61 4.51 0.00 1.83 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 0.00 2.31 2.37 0.00 12 G 8.55 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 L 7.99 4.89 0.00 1.45 1.45 0.91 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.00 0.00 0.00 0.00 0.00 0.00 14 R 8.75 4.61 0.00 1.42 1.55 0.00 2.62 0.00 0.00 2.25 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 1.20 0.00 15 L 8.79 4.49 0.00 1.61 1.91 0.97 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 16 K 7.81 5.12 0.00 1.76 1.70 0.00 1.83 0.00 0.00 1.75 0.00 0.00 2.96 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.37 1.47 7.81 17 I 8.15 4.24 1.89 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.83 0.95 0.00 0.00 18 Y 9.12 5.08 0.00 2.99 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 19 K 8.68 4.81 0.00 1.63 1.64 0.00 1.67 0.00 0.00 1.55 0.00 0.00 2.28 0.00 0.00 2.98 0.00 0.00 0.00 0.00 0.81 1.31 7.81 20 D 8.75 4.83 0.00 2.94 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 21 T 8.52 3.88 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 1.26 0.00 0.00 22 E 8.28 4.04 0.00 1.85 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 2.28 2.32 0.00 23 G 7.97 3.63 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 0.00 0.00 0.00 24 Y 8.03 4.78 0.00 3.08 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 Y 8.35 4.71 0.00 2.95 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 26 T 9.03 5.11 3.22 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 1.16 0.00 0.00 27 I 8.69 4.86 1.94 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 1.27 1.52 0.99 0.00 0.00 28 G 9.57 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 29 I 7.84 5.01 1.23 0.00 0.00 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.61 -0.06 0.00 0.00 30 G 8.18 4.10 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 0.00 0.00 0.00 0.00 0.00 0.00 31 H 8.38 4.44 0.00 3.37 3.49 0.00 5.79 0.00 0.00 0.00 0.00 6.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 L 8.08 4.27 0.00 1.56 1.42 0.98 0.93 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 33 L 8.62 4.28 0.00 1.88 1.72 0.95 1.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 34 T 7.20 4.18 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 1.35 0.00 0.00 35 K 8.30 3.59 0.00 1.44 1.14 0.00 1.53 0.00 0.00 1.15 0.00 0.00 2.47 0.00 0.00 2.56 0.00 0.00 0.00 0.00 0.30 0.91 7.81 36 S 7.78 4.22 0.00 3.86 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 37 P 0.00 4.53 0.00 2.29 2.20 0.00 3.86 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.00 0.00 38 S 8.21 4.52 0.00 3.97 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 39 L 8.52 3.11 0.00 1.58 1.53 0.40 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 40 N 8.07 4.26 0.00 2.74 2.82 0.00 0.00 7.03 7.08 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 41 A 8.05 3.94 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 42 A 7.88 3.91 1.11 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 43 K 8.24 3.84 0.00 1.85 1.83 0.00 1.60 0.00 0.00 1.53 0.00 0.00 2.85 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.40 1.43 7.81 44 S 8.19 4.05 0.00 3.87 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 45 E 8.31 3.95 0.00 2.19 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 2.61 0.00 46 L 8.09 3.93 0.00 1.75 1.83 0.94 1.23 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 47 D 8.20 4.78 0.00 2.84 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 48 K 7.84 3.89 0.00 1.76 2.09 0.00 1.80 0.00 0.00 1.70 0.00 0.00 3.04 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.45 1.46 7.81 49 A 7.95 4.13 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 50 I 7.87 4.01 1.87 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 1.65 0.87 0.92 0.00 0.00 51 G 10.06 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 R 7.37 4.43 0.00 1.96 1.99 0.00 2.97 0.00 0.00 3.27 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.60 0.00 53 N 8.55 4.69 0.00 2.70 2.81 0.00 0.00 7.01 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 54 T 8.78 4.43 4.42 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 1.24 0.00 0.00 55 N 8.48 4.81 0.00 2.83 2.92 0.00 0.00 6.05 7.00 0.00 0.00 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 G 8.19 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 57 V 7.67 5.03 2.32 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 0.94 0.00 0.00 0.97 0.00 0.00 58 I 8.79 4.91 2.00 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 1.46 0.89 0.93 0.00 0.00 59 T 8.74 4.35 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 60 K 8.73 3.90 0.00 1.85 1.86 0.00 1.73 0.00 0.00 1.82 0.00 0.00 3.16 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.52 1.55 7.81 61 D 8.10 4.38 0.00 2.82 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 62 E 8.32 3.96 0.00 2.19 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 0.00 2.34 2.34 0.00 63 A 8.20 4.06 1.42 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 0.00 0.00 64 E 8.61 4.21 0.00 2.21 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.47 2.48 0.00 65 K 8.31 3.97 0.00 1.93 2.02 0.00 1.66 0.00 0.00 1.66 0.00 0.00 2.95 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.47 1.52 7.81 66 L 8.02 4.05 0.00 1.97 1.69 0.80 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 67 F 8.51 4.69 0.00 3.28 3.39 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 68 N 8.51 4.46 0.00 3.01 2.97 0.00 0.00 7.28 6.65 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 69 Q 8.12 4.06 0.00 2.38 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.41 6.59 0.00 0.00 0.00 0.00 0.00 2.41 2.59 0.00 70 D 8.52 4.38 0.00 3.18 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 71 V 8.09 3.56 1.63 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 0.41 0.00 0.00 -0.04 0.00 0.00 72 D 8.12 4.31 0.00 3.00 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 73 A 8.50 3.96 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 74 A 8.02 3.86 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 75 V 7.77 3.29 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.00 0.00 0.89 0.00 0.00 76 R 8.30 3.90 0.00 1.94 2.08 0.00 3.13 0.00 0.00 3.15 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.62 0.00 77 G 8.04 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 78 I 7.69 3.78 1.65 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 1.45 0.97 0.57 0.00 0.00 79 L 7.70 3.99 0.00 1.52 1.68 0.85 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 80 R 7.73 4.21 0.00 1.96 2.01 0.00 3.03 0.00 0.00 3.12 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.59 0.00 81 N 7.42 4.63 0.00 3.02 2.82 0.00 0.00 6.93 7.16 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 82 A 8.58 4.08 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 83 K 8.13 4.16 0.00 1.93 1.87 0.00 1.69 0.00 0.00 1.82 0.00 0.00 2.94 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.51 1.47 7.81 84 L 8.42 3.97 0.00 1.82 1.71 0.95 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 85 K 8.14 3.90 0.00 2.05 1.83 0.00 1.87 0.00 0.00 1.72 0.00 0.00 3.00 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.65 1.49 7.81 86 P 0.00 4.32 0.00 2.44 2.20 0.00 3.81 0.00 0.00 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.04 0.00 87 V 7.26 3.93 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 1.17 0.00 0.00 1.08 0.00 0.00 88 Y 8.28 4.10 0.00 3.23 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 89 D 8.50 4.47 0.00 2.87 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 90 S 7.80 4.34 0.00 4.08 4.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 L 6.80 4.56 0.00 1.69 1.59 1.15 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 92 D 8.23 4.58 0.00 2.77 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 93 A 8.37 3.86 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 94 V 7.51 2.99 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 -0.18 0.00 0.00 0.60 0.00 0.00 95 R 7.99 3.55 0.00 1.83 2.00 0.00 2.58 0.00 0.00 2.60 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 1.48 0.00 96 R 8.00 3.80 0.00 1.81 1.72 0.00 2.80 0.00 0.00 2.29 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 1.43 0.00 97 A 7.74 3.99 1.51 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 0.00 0.00 98 A 7.33 3.67 0.02 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 0.00 0.00 99 L 8.01 4.17 0.00 2.13 2.08 1.02 1.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 100 I 8.11 3.73 2.02 0.00 0.00 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.84 0.89 0.00 0.00 101 N 8.44 4.26 0.00 2.87 3.05 0.00 0.00 7.24 7.68 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 0.00 102 M 7.93 3.83 0.00 1.61 2.08 0.00 0.00 0.00 0.00 0.00 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.83 1.95 0.00 103 V 7.81 3.49 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 1.04 0.00 0.00 0.93 0.00 0.00 104 F 8.41 3.97 0.00 3.16 3.27 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 0.00 105 Q 8.21 4.34 0.00 2.36 2.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.47 0.00 0.00 0.00 0.00 0.00 2.55 2.57 0.00 106 M 8.30 4.62 0.00 2.12 2.13 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.51 0.00 107 G 7.87 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 0.00 108 E 8.78 3.81 0.00 2.00 1.94 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 2.36 2.52 0.00 109 T 7.90 3.95 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 1.22 0.00 0.00 110 G 8.03 3.85 0.00 0.00 0.00 0.00 0.00 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0.00 0.00 0.00 0.00 127 D 8.16 4.46 0.00 2.68 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 0.00 128 E 8.13 4.10 0.00 2.04 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 2.37 0.00 129 A 8.54 4.21 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 0.00 130 A 8.03 4.24 1.51 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 0.00 0.00 *132 N 8.09 4.61 0.00 2.86 3.04 0.00 0.00 7.10 6.66 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 0.00 133 L 8.34 4.34 0.00 2.07 2.25 0.97 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 134 A 7.59 3.71 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 135 K 7.51 4.39 0.00 1.91 1.78 0.00 1.69 0.00 0.00 1.73 0.00 0.00 2.99 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.41 1.32 7.81 136 S 7.39 4.74 0.00 4.30 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 0.00 137 R 8.76 3.97 0.00 1.98 2.12 0.00 3.27 0.00 0.00 3.36 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.77 0.00 138 W 8.64 4.55 0.00 3.64 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 0.00 139 Y 8.41 3.39 0.00 2.96 3.18 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 0.00 140 N 8.17 4.36 0.00 2.83 2.91 0.00 0.00 7.16 6.98 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 0.00 141 Q 8.39 4.25 0.00 2.04 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 7.21 0.00 0.00 0.00 0.00 0.00 2.67 2.55 0.00 142 T 7.57 4.54 4.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 143 P 0.00 3.45 0.00 1.85 1.79 0.00 3.69 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.72 0.00 144 N 7.75 4.15 0.00 2.65 2.80 0.00 0.00 6.79 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 0.00 145 R 7.74 3.80 0.00 1.83 1.90 0.00 3.61 0.00 0.00 3.58 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 1.74 0.00 146 A 7.76 3.50 0.07 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 0.00 0.00 147 K 8.06 3.94 0.00 1.93 1.91 0.00 1.67 0.00 0.00 1.63 0.00 0.00 2.96 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.46 1.58 7.81 148 R 7.84 3.78 0.00 1.98 1.41 0.00 2.21 0.00 0.00 2.72 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 1.61 0.00 149 V 7.99 3.74 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 1.39 0.00 0.00 1.31 0.00 0.00 150 I 8.51 4.13 2.11 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 0.86 1.11 0.00 0.00 151 T 8.30 4.00 4.41 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 1.22 0.00 0.00 152 T 7.87 3.85 4.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.70 0.00 0.00 153 F 7.84 4.16 0.00 3.33 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 0.00 154 R 8.46 4.19 0.00 1.95 2.14 0.00 3.31 0.00 0.00 3.34 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.85 0.00 155 T 7.96 4.24 4.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 156 G 7.73 3.49 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 0.00 157 T 7.29 4.44 4.22 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 1.19 0.00 0.00 158 W 8.37 4.99 0.00 3.45 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 0.00 159 D 8.14 4.40 0.00 2.82 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 0.00 160 A 8.15 3.99 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 0.00 161 Y 8.30 4.61 0.00 3.35 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 0.00 162 K 7.92 4.08 0.00 1.80 1.91 0.00 1.76 0.00 0.00 1.71 0.00 0.00 3.18 0.00 0.00 3.15 0.00 0.00 0.00 0.00 1.80 1.60 7.81 163 N 8.11 4.66 0.00 2.68 2.80 0.00 0.00 6.78 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 0.00 164 L 7.44 4.35 0.00 1.88 1.54 0.91 0.70 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 * Residues marked with a * may have inaccurate shift predictions.