NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 T 4.2754 8.0333 110.9419 62.0960 70.1404 173.5521 4 M 4.3559 7.8775 119.1390 53.7771 33.3481 173.9545 5 Y 4.6763 7.2316 115.0871 56.6604 41.1977 172.4836 6 G 3.4943 6.9664 106.2043 45.7041 0.0000 171.6767 7 E 4.8162 8.6057 119.8593 54.1181 32.9112 175.0400 8 I 4.1199 8.1048 125.7694 59.4393 40.8145 174.1483 9 L 4.2859 7.7724 126.7778 51.9716 44.5074 176.9237 10 S 3.9902 7.0459 117.9188 57.0306 64.3519 172.0500 11 P 4.5248 0.0000 0.0000 64.5940 31.5408 177.1199 12 N 4.5984 9.0778 118.2306 53.0747 36.8572 173.6256 13 Y 4.3241 7.6356 119.0865 57.7400 39.0870 173.9643 14 P 3.4438 0.0000 0.0000 62.5820 31.3389 175.7996 15 Q 4.3014 7.8231 118.8134 54.2485 30.3450 175.0205 16 A 4.9344 8.5746 120.6198 52.2009 18.5125 177.4139 17 Y 4.8499 8.1347 119.8928 55.6375 39.1832 173.9702 18 P 4.6541 0.0000 0.0000 62.9029 32.2942 176.4082 19 S 4.6082 8.6663 117.0513 58.1851 64.4564 174.0831 20 E 3.8535 8.2286 120.6264 57.5593 27.1418 174.4237 21 V 4.6762 7.8829 111.3590 59.7945 37.3539 175.8775 22 E 5.0253 8.5604 122.1982 54.6285 32.6600 174.3307 23 K 4.4595 9.3567 127.4773 54.5557 35.9422 174.6354 24 S 5.1522 8.0352 119.7562 56.2361 65.7014 172.8847 25 W 5.0554 9.5018 125.1545 55.0632 32.8000 173.7812 26 D 5.3196 8.9360 123.7316 52.7001 42.6791 175.6573 27 I 4.3914 8.7511 123.7165 59.4549 40.1318 174.3937 28 E 5.1617 8.4920 126.0819 54.9921 32.5581 174.3192 29 V 4.8384 8.4416 119.3563 57.6576 35.1447 173.6730 30 P 4.5681 0.0000 0.0000 62.2610 31.8719 176.2498 31 E 4.0880 8.5472 119.8122 58.1300 30.0113 177.8309 32 G 3.9091 9.5807 110.2058 45.1129 0.0000 172.2208 33 Y 5.1566 7.5869 115.6974 56.3720 42.1532 175.3480 34 G 4.4391 9.3892 109.7563 45.6310 0.0000 171.7672 35 I 5.2316 8.6396 119.4977 59.8272 41.4243 174.3443 36 H 5.3750 9.5364 127.4116 54.7639 31.5702 172.8186 37 L 5.3254 9.2626 129.7159 53.4777 44.1324 174.6218 38 Y 5.5004 8.6850 124.4282 55.3638 41.6852 174.1377 39 F 5.1236 9.8517 122.2803 56.6846 40.5409 176.2980 40 T 5.0380 9.0327 113.0867 61.3102 70.1947 174.0324 41 H 5.0082 8.1754 122.5033 55.1380 33.9043 171.8459 42 L 4.7039 8.5120 127.2129 54.0658 45.0200 174.0072 43 D 5.4870 9.9543 127.4878 52.4999 41.8868 173.1261 44 I 5.2104 8.8650 122.5512 58.3098 41.5513 174.4900 45 E 2.6879 8.0113 126.3093 56.6149 29.8588 176.2197 46 L 4.4983 8.2256 128.7503 54.5750 43.2722 175.7908 47 S 4.7295 8.3871 118.5988 56.2507 66.4978 172.8051 48 E 4.1055 8.8442 122.3909 57.7426 29.5927 176.2821 49 N 4.1435 9.3014 123.2172 54.4361 37.6419 173.9440 50 C 4.3319 8.1674 109.5073 57.2503 38.5004 174.7505 51 A 3.7019 7.7100 122.6107 54.4916 18.6856 178.5640 52 Y 5.0077 7.3215 112.1943 58.6258 37.8348 175.9146 53 D 4.8978 8.5747 122.7804 54.4867 43.0369 176.4287 54 S 4.8134 7.9139 114.9829 57.8980 67.1104 175.0016 55 V 4.8692 8.2617 119.9996 60.1120 33.7979 174.5572 56 Q 5.0582 9.3297 124.2747 53.9797 32.1910 174.6302 57 I 4.7303 8.4677 122.8640 59.6421 40.1481 174.5418 58 I 4.8788 9.0423 128.2173 59.6201 39.9673 176.5887 59 S 4.6835 9.1594 121.1129 57.4263 65.3296 174.8556 60 G 3.8422 7.5178 115.8775 46.2857 0.0000 173.2541 61 D 4.7633 9.3771 119.1579 53.8244 43.2591 174.0730 62 T 4.4035 7.4268 115.5248 62.3534 69.9305 173.1353 63 E 4.4838 8.6114 127.6951 55.6010 30.0814 175.6988 64 E 4.2846 9.2405 127.2600 58.9525 30.4261 176.9318 65 G 4.1712 7.5387 103.6074 45.6799 0.0000 172.7444 66 R 4.9709 8.4564 120.6952 54.8962 32.9294 174.0474 67 L 4.9961 8.9245 126.5077 53.4230 45.8484 173.1113 68 C 4.8063 8.7330 114.9027 55.6792 44.8318 173.2171 69 G 3.7897 8.8441 106.3273 44.8277 0.0000 171.5851 70 Q 5.3429 8.2044 116.8877 54.0589 30.8041 175.9596 71 R 4.7362 8.7161 119.2001 55.2730 32.7423 174.2630 72 S 4.8637 8.4758 116.8992 56.6068 66.6994 173.3401 73 S 4.1591 8.2368 114.4151 57.8242 63.4298 171.9718 *75 N 4.4357 8.5127 118.2165 52.9002 38.6283 173.7768 76 P 4.3426 0.0000 0.0000 64.9186 31.7532 176.6640 77 H 4.8236 8.6370 115.6809 55.4370 28.9717 174.4180 78 S 4.6223 7.7042 113.8507 56.1958 65.2907 171.9968 79 P 4.6285 0.0000 0.0000 63.1011 31.8834 175.7843 80 I 4.2680 7.5298 121.2209 62.0189 37.3826 175.8802 81 V 4.4018 9.0297 118.6115 62.3702 33.7382 176.1944 82 E 4.8979 8.1410 117.9294 54.9784 33.9765 174.2338 83 E 5.3882 8.1582 119.1067 55.4898 33.0336 174.1430 84 F 4.9464 9.7534 118.6678 55.9372 43.8888 173.4747 85 Q 5.1300 8.9954 123.1983 54.5279 31.1878 174.7650 86 V 4.6119 8.9245 120.2254 58.7507 35.0527 174.9302 87 P 4.3915 0.0000 0.0000 63.8526 31.2080 175.5809 88 Y 4.8373 7.2571 117.4214 57.0752 40.0475 175.1374 89 N 5.0957 8.7100 117.1606 52.8928 38.7116 174.2790 90 K 5.1638 7.8818 117.3990 55.2996 36.3739 175.1215 91 L 4.6729 8.5688 123.4364 54.1120 46.2755 173.6449 92 Q 5.0917 9.1657 124.5050 54.2260 32.6108 174.0588 93 V 4.9661 8.9484 125.0458 61.1918 34.8961 174.1328 94 I 5.2211 8.9257 127.7802 59.5309 40.7063 173.9953 95 F 5.5247 9.8554 129.2072 56.4147 42.2963 174.1266 96 K 4.7282 8.1342 124.4687 54.3941 36.0229 175.0076 97 S 4.8271 8.7908 118.9881 56.5254 65.3279 172.0660 98 D 4.7030 9.9459 127.5417 53.6705 43.2641 178.0975 99 F 4.1691 8.0357 121.9914 57.0423 37.9878 173.9882 100 S 4.3801 8.7777 116.6890 59.4915 63.9793 174.9022 101 N 4.8506 8.6271 125.7321 52.4156 37.1557 175.6058 102 E 4.0364 7.9513 119.6938 59.1133 30.3034 178.3924 103 E 4.0251 8.1175 115.5721 56.0295 29.9857 176.0987 104 R 3.7059 7.5174 116.5883 56.9096 28.0641 176.7942 105 F 4.1853 7.9126 115.6892 58.1265 39.6182 176.2936 106 T 4.6344 9.4133 113.9426 61.4388 70.2718 175.6394 107 G 4.3576 10.5233 111.2639 44.9885 0.0000 174.3555 108 F 5.8830 9.0247 118.7991 56.4255 41.7390 172.3672 109 A 4.4985 8.6523 119.7183 50.0807 22.2101 174.9555 110 A 4.6813 8.3459 122.8063 50.3078 23.2312 174.4928 111 Y 4.8269 8.1776 116.2556 56.1724 42.6636 174.2772 112 Y 5.3684 8.3158 118.5564 55.6449 42.0651 174.4791 113 V 5.1677 8.9901 112.9657 59.5052 36.3583 174.8735 114 A 4.8504 9.0315 127.0027 52.3038 19.1618 177.0471 115 T 4.8015 8.9082 111.2579 59.5360 71.9285 173.0387 116 D 4.5467 8.9907 124.8852 54.5112 42.0863 175.2820 117 I 4.0544 7.9279 126.5478 60.5594 38.5281 175.7040 118 N 4.9273 8.7293 125.3209 51.1284 37.7492 175.2355 119 E 4.1267 8.4730 125.3532 58.8583 29.8830 179.5297 120 C 4.3822 8.1436 116.3297 58.7453 38.9463 174.4892 121 T 4.1804 7.6052 107.4698 61.7637 70.3205 175.7094 122 D 3.8425 7.9465 121.6951 55.8971 40.7364 175.7205 123 F 5.0160 6.6088 116.1452 54.8700 42.2038 175.6079 124 V 3.7475 8.7375 120.9886 65.9175 31.2149 175.6433 125 D 4.9822 7.7521 116.9556 52.1979 43.3989 175.9638 126 V 3.9095 8.0188 121.9359 61.8678 32.2397 174.8164 127 P 4.7293 0.0000 0.0000 63.1542 30.9975 176.4217 128 C 5.2457 7.8076 114.5427 55.6176 44.1279 174.6224 129 S 4.2479 8.9197 117.8945 60.8778 64.6016 174.9140 130 H 4.4410 8.3051 112.2857 55.6572 30.7336 176.6510 131 F 4.9022 5.4600 125.3885 57.7065 40.7214 174.0091 132 C 5.1315 8.9148 123.6554 54.9742 46.1087 172.6954 133 N 4.7446 8.7849 123.1936 51.1529 40.5491 173.1725 134 N 4.9108 8.5398 123.4223 53.3006 40.5517 173.8219 135 F 5.1252 8.4307 118.9035 55.0291 41.4535 173.5349 136 I 4.1082 8.5954 121.7689 63.7974 36.5456 176.5367 137 G 3.6992 10.2141 116.0939 45.1622 0.0000 173.2942 138 G 3.5111 6.3566 107.9869 46.0274 0.0000 171.3965 139 Y 5.0340 7.5296 118.4673 56.4972 40.5689 173.9168 140 F 4.9755 8.9127 114.5979 55.6964 41.6728 172.9254 141 C 5.4226 9.0372 118.0954 56.2976 36.2921 172.6072 142 S 4.9430 9.2885 115.7698 57.3790 66.9359 171.5270 143 C 4.8527 8.5367 115.9850 54.0177 39.2455 172.5807 144 P 4.6855 0.0000 0.0000 61.3339 31.5800 174.5568 145 P 4.5209 0.0000 0.0000 64.5476 31.4990 176.6475 146 E 4.0378 9.1457 118.9761 56.6663 27.0293 173.6404 147 Y 4.9799 7.8144 116.0564 56.2183 40.5622 174.8906 148 F 5.1143 8.7419 115.7485 54.9753 41.8692 173.4293 149 L 4.6350 8.5573 122.0032 54.4307 42.9825 176.1186 150 H 4.7799 9.2902 123.6447 55.5549 29.7289 176.3594 151 D 4.4191 8.9973 119.4747 57.1643 40.6899 177.5357 152 D 4.5044 8.1720 116.4806 53.6221 39.6367 176.0436 153 M 3.3149 8.2750 118.2964 56.2803 30.5512 176.8697 154 K 4.5117 9.2230 120.5026 57.5018 35.4201 175.6455 155 N 5.1841 8.4705 116.2858 51.9729 40.8536 174.9076 156 C 5.0855 8.6869 119.9660 55.6591 41.9698 173.0872 157 G 3.9654 8.0686 108.1428 45.1674 0.0000 171.3863 158 V 4.8568 7.9041 111.6211 59.2855 35.6467 176.2509 159 N 4.5667 8.6652 118.1917 53.6889 38.6215 175.4331 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 T 8.03 4.28 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 1.05 0.00 0.00 4 M 7.88 4.36 0.00 2.06 2.23 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.58 2.49 0.00 5 Y 7.23 4.68 0.00 2.85 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 6 G 6.97 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 7 E 8.61 4.82 0.00 1.96 1.68 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 1.76 1.55 0.00 8 I 8.10 4.12 1.40 0.00 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.91 0.46 -0.44 0.00 0.00 9 L 7.77 4.29 0.00 1.23 1.08 0.91 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.00 0.00 0.00 0.00 0.00 0.00 10 S 7.05 3.99 0.00 3.10 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 11 P 0.00 4.52 0.00 2.35 2.33 0.00 3.41 0.00 0.00 3.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.21 2.19 0.00 12 N 9.08 4.60 0.00 3.13 3.16 0.00 0.00 6.75 7.48 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 13 Y 7.64 4.32 0.00 2.80 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 14 P 0.00 3.44 0.00 1.69 0.84 0.00 3.63 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 1.70 1.68 0.00 15 Q 7.82 4.30 0.00 2.14 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.80 0.00 0.00 0.00 0.00 0.00 2.28 2.20 0.00 16 A 8.57 4.93 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 17 Y 8.13 4.85 0.00 3.14 3.13 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 0.00 0.00 0.00 18 P 0.00 4.65 0.00 2.12 2.13 0.00 3.99 0.00 0.00 4.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 2.45 0.00 19 S 8.67 4.61 0.00 3.94 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 20 E 8.23 3.85 0.00 2.04 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 0.00 2.21 2.27 0.00 21 V 7.88 4.68 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 0.84 0.00 0.00 1.16 0.00 0.00 22 E 8.56 5.03 0.00 1.83 1.69 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 2.11 2.31 0.00 23 K 9.36 4.46 0.00 1.70 1.45 0.00 0.99 0.00 0.00 1.29 0.00 0.00 2.67 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.38 0.21 7.81 24 S 8.04 5.15 0.00 3.77 3.51 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 25 W 9.50 5.06 0.00 3.26 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 26 D 8.94 5.32 0.00 2.55 2.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 I 8.75 4.39 1.66 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.58 0.71 -0.23 0.00 0.00 28 E 8.49 5.16 0.00 1.90 1.76 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 2.21 2.36 0.00 29 V 8.44 4.84 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 1.18 0.00 0.00 1.06 0.00 0.00 30 P 0.00 4.57 0.00 2.48 2.11 0.00 3.33 0.00 0.00 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 2.10 0.00 31 E 8.55 4.09 0.00 2.04 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 2.39 2.31 0.00 32 G 9.58 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 33 Y 7.59 5.16 0.00 2.96 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 34 G 9.39 4.44 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 0.00 35 I 8.64 5.23 1.96 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 1.21 1.03 1.01 0.00 0.00 36 H 9.54 5.38 0.00 3.45 3.38 0.00 5.57 0.00 0.00 0.00 0.00 6.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 L 9.26 5.33 0.00 1.86 1.73 0.76 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 38 Y 8.69 5.50 0.00 3.03 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 39 F 9.85 5.12 0.00 3.22 3.16 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 40 T 9.03 5.04 4.45 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 1.54 0.00 0.00 41 H 8.18 5.01 0.00 3.39 3.40 0.00 5.64 0.00 0.00 0.00 0.00 6.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 L 8.51 4.70 0.00 1.85 1.53 0.89 1.01 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 43 D 9.95 5.49 0.00 2.76 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 44 I 8.86 5.21 1.94 0.00 0.00 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 1.52 1.24 0.95 0.00 0.00 45 E 8.01 2.69 0.00 1.66 1.92 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 2.30 2.24 0.00 46 L 8.23 4.50 0.00 1.66 1.55 0.92 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 47 S 8.39 4.73 0.00 4.29 4.12 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 48 E 8.84 4.11 0.00 2.05 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 2.36 2.30 0.00 49 N 9.30 4.14 0.00 2.80 2.76 0.00 0.00 7.39 7.65 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 50 C 8.17 4.33 0.00 3.05 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 51 A 7.71 3.70 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 Y 7.32 5.01 0.00 3.11 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 53 D 8.57 4.90 0.00 2.58 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 54 S 7.91 4.81 0.00 3.76 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 55 V 8.26 4.87 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 0.61 0.00 0.00 0.40 0.00 0.00 56 Q 9.33 5.06 0.00 1.92 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.50 6.78 0.00 0.00 0.00 0.00 0.00 2.32 2.24 0.00 57 I 8.47 4.73 1.25 0.00 0.00 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.90 0.54 0.56 0.00 0.00 58 I 9.04 4.88 1.83 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 1.18 0.79 0.94 0.00 0.00 59 S 9.16 4.68 0.00 3.95 3.75 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 60 G 7.52 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 61 D 9.38 4.76 0.00 2.54 2.58 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 62 T 7.43 4.40 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 1.23 0.00 0.00 63 E 8.61 4.48 0.00 1.89 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.30 2.27 0.00 64 E 9.24 4.28 0.00 1.77 1.92 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 2.33 2.44 0.00 65 G 7.54 4.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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0.00 0.00 *75 N 8.51 4.44 0.00 2.79 2.76 0.00 0.00 6.69 7.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 P 0.00 4.34 0.00 2.08 2.11 0.00 3.79 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 1.85 1.93 0.00 77 H 8.64 4.82 0.00 3.25 3.33 0.00 5.62 0.00 0.00 0.00 0.00 6.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 S 7.70 4.62 0.00 3.74 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 P 0.00 4.63 0.00 2.36 2.32 0.00 3.75 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.02 0.00 80 I 7.53 4.27 1.90 0.00 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.54 1.05 0.00 0.00 81 V 9.03 4.40 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 0.86 0.00 0.00 1.12 0.00 0.00 82 E 8.14 4.90 0.00 1.80 1.61 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 2.25 2.11 0.00 83 E 8.16 5.39 0.00 2.21 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 2.14 2.35 0.00 84 F 9.75 4.95 0.00 3.10 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 85 Q 9.00 5.13 0.00 2.04 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.67 6.69 0.00 0.00 0.00 0.00 0.00 2.22 2.42 0.00 86 V 8.92 4.61 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 0.86 0.00 0.00 1.11 0.00 0.00 87 P 0.00 4.39 0.00 1.97 1.99 0.00 3.30 0.00 0.00 3.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.79 1.62 0.00 88 Y 7.26 4.84 0.00 3.06 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 89 N 8.71 5.10 0.00 3.08 3.32 0.00 0.00 5.68 7.85 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 90 K 7.88 5.16 0.00 1.58 1.66 0.00 1.75 0.00 0.00 1.62 0.00 0.00 2.91 0.00 0.00 3.20 0.00 0.00 0.00 0.00 1.33 1.43 7.81 91 L 8.57 4.67 0.00 1.71 1.34 0.97 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 92 Q 9.17 5.09 0.00 2.16 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.53 0.00 0.00 0.00 0.00 0.00 2.27 2.49 0.00 93 V 8.95 4.97 2.25 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 0.98 0.00 0.00 0.85 0.00 0.00 94 I 8.93 5.22 1.90 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.53 0.96 0.00 0.00 95 F 9.86 5.52 0.00 3.71 3.37 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 96 K 8.13 4.73 0.00 1.42 1.42 0.00 1.57 0.00 0.00 1.47 0.00 0.00 2.71 0.00 0.00 2.74 0.00 0.00 0.00 0.00 1.21 1.22 7.81 97 S 8.79 4.83 0.00 3.75 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 98 D 9.95 4.70 0.00 2.83 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 99 F 8.04 4.17 0.00 3.34 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 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3.46 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 0.00 109 A 8.65 4.50 0.71 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 0.00 110 A 8.35 4.68 0.25 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 0.00 111 Y 8.18 4.83 0.00 1.64 2.43 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 0.00 112 Y 8.32 5.37 0.00 2.96 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 0.00 113 V 8.99 5.17 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.86 0.00 0.00 1.16 0.00 0.00 114 A 9.03 4.85 1.13 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 0.00 0.00 0.00 0.00 0.00 115 T 8.91 4.80 4.32 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 1.33 0.00 0.00 116 D 8.99 4.55 0.00 2.74 2.62 0.00 0.00 0.00 0.00 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0.00 0.00 0.80 0.00 0.00 0.97 0.00 0.00 125 D 7.75 4.98 0.00 2.68 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 0.00 126 V 8.02 3.91 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 1.04 0.00 0.00 0.92 0.00 0.00 127 P 0.00 4.73 0.00 2.19 1.96 0.00 3.65 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 1.74 1.45 0.00 128 C 7.81 5.25 0.00 2.99 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 0.00 129 S 8.92 4.25 0.00 3.90 4.20 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 0.00 130 H 8.31 4.44 0.00 2.65 1.75 0.00 5.69 0.00 0.00 0.00 0.00 7.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 131 F 5.46 4.90 0.00 2.99 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 0.00 132 C 8.91 5.13 0.00 2.99 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 0.00 133 N 8.78 4.74 0.00 1.44 1.92 0.00 0.00 6.40 7.33 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 0.00 134 N 8.54 4.91 0.00 2.92 2.65 0.00 0.00 6.60 7.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 135 F 8.43 5.13 0.00 3.25 3.23 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 0.00 136 I 8.60 4.11 2.09 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.67 1.18 0.00 0.00 137 G 10.21 3.70 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 0.00 138 G 6.36 3.51 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 0.00 139 Y 7.53 5.03 0.00 2.98 2.86 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 0.00 140 F 8.91 4.98 0.00 3.15 3.26 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 0.00 141 C 9.04 5.42 0.00 3.07 3.13 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 0.00 0.00 0.00 142 S 9.29 4.94 0.00 4.02 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 0.00 143 C 8.54 4.85 0.00 2.79 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 0.00 144 P 0.00 4.69 0.00 1.43 1.78 0.00 2.56 0.00 0.00 2.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 1.26 0.00 145 P 0.00 4.52 0.00 2.25 2.13 0.00 3.89 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.06 0.00 146 E 9.15 4.04 0.00 2.30 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.23 2.39 0.00 147 Y 7.81 4.98 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 0.00 148 F 8.74 5.11 0.00 3.01 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 0.00 149 L 8.56 4.63 0.00 1.71 1.68 0.97 1.20 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 0.00 150 H 9.29 4.78 0.00 3.32 3.24 0.00 5.68 0.00 0.00 0.00 0.00 6.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 D 9.00 4.42 0.00 2.73 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 0.00 152 D 8.17 4.50 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 0.00 153 M 8.28 3.31 0.00 2.19 2.20 0.00 0.00 0.00 0.00 0.00 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.56 2.82 0.00 154 K 9.22 4.51 0.00 1.80 1.88 0.00 1.76 0.00 0.00 1.70 0.00 0.00 2.93 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.35 1.60 7.81 155 N 8.47 5.18 0.00 2.82 2.74 0.00 0.00 7.01 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 0.00 156 C 8.69 5.09 0.00 2.76 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 0.00 157 G 8.07 3.97 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 0.00 0.00 0.00 158 V 7.90 4.86 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 -0.25 0.00 0.00 0.72 0.00 0.00 159 N 8.67 4.57 0.00 2.70 2.70 0.00 0.00 6.79 7.56 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 * Residues marked with a * may have inaccurate shift predictions.