NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 H 4.5657 8.4449 117.8560 57.0960 30.3684 172.7607 4 H 3.9483 8.6821 118.9817 56.8468 26.0515 173.5200 5 H 4.4359 8.2766 115.8601 55.3792 30.6343 175.2552 6 H 4.1911 8.7711 121.6739 56.7629 30.1739 173.9560 7 H 4.8100 8.3013 125.6282 54.3810 31.8328 173.9429 8 H 4.4508 8.2246 128.4765 55.7472 30.9574 173.7868 *10 R 4.5362 8.2694 114.9888 56.4668 31.9917 174.8779 11 K 4.7777 9.1032 120.6472 54.7298 36.7281 175.2902 12 I 4.9073 8.0887 124.0724 59.4534 40.7930 173.9361 13 Y 4.6157 8.9912 129.0938 57.7247 39.9300 174.6299 14 I 4.6715 7.8275 128.5216 59.8595 36.6841 174.0824 15 A 4.2892 9.2366 127.9897 49.5401 21.0167 176.5383 16 G 4.4717 8.0995 111.4568 43.7702 0.0000 171.0775 17 P 4.2363 0.0000 0.0000 62.4069 31.5321 177.7894 18 A 3.6239 7.0235 123.8138 55.3759 18.1673 180.7715 19 V 3.4380 7.3301 114.1335 64.4650 31.1000 176.9099 20 F 4.7751 7.4645 117.0370 57.5586 39.2497 175.8591 21 N 4.5638 7.9150 119.0801 52.5080 38.9135 173.1816 22 P 4.3662 0.0000 0.0000 65.7979 31.8565 177.5245 23 D 4.3566 8.0031 117.1741 55.6158 40.2789 178.2466 *25 G 3.5226 7.8054 107.3370 43.4271 0.0000 173.7715 26 A 4.0673 8.1188 122.9984 55.5393 18.4104 180.1372 27 S 4.0657 8.5824 112.5824 61.5986 63.0413 175.9900 28 Y 3.8045 7.7341 122.5857 60.7220 38.6485 177.5322 29 Y 4.2163 8.1594 117.9124 60.9861 37.9061 178.3362 30 N 4.2841 8.6168 117.9651 56.2227 38.7840 177.5195 31 K 3.7912 7.6798 119.4449 59.2559 32.0451 179.4740 32 V 2.8259 7.1191 118.2769 65.7971 31.3124 178.0813 33 R 3.7668 8.0569 118.0649 59.3919 29.5203 178.7016 34 E 3.8577 8.0800 118.8415 59.0606 29.3705 178.6427 35 L 3.8400 7.3953 119.1790 58.1790 42.4847 178.6658 36 L 3.9899 7.8555 119.0171 57.2514 41.5411 179.0708 37 K 3.8626 8.1683 119.8950 59.6649 31.8192 178.8808 38 K 4.1097 7.5663 117.2592 58.5221 32.3262 178.0435 39 E 4.5960 8.2420 116.8705 54.8230 29.8708 175.4399 40 N 4.5909 7.9468 115.8156 54.7792 38.5461 174.3727 41 V 4.7853 7.1736 115.7757 60.1824 32.5116 172.3324 *43 P 4.2326 0.0000 0.0000 62.7777 32.5495 176.5585 44 L 4.5059 9.0566 124.7164 53.4892 42.9962 175.1430 45 I 4.2472 7.8510 125.2421 58.5786 38.7536 175.4075 46 P 4.6276 0.0000 0.0000 64.9259 31.2795 177.1886 47 T 4.3921 7.3139 104.9547 61.5876 69.3689 174.5545 48 D 4.3001 7.8463 123.7776 55.8967 41.3284 175.9056 49 N 4.1287 8.7890 120.4244 53.7318 36.3685 174.4409 50 E 3.8414 8.1663 116.7888 56.4275 30.3501 176.1683 51 A 4.4567 8.3420 129.0167 51.7239 20.0783 176.6150 52 T 4.3592 8.2477 107.5536 62.3577 70.3528 175.3384 53 E 4.5098 7.8661 121.9660 54.4094 31.8771 176.0787 54 A 3.9923 8.6616 125.9175 55.7893 18.3711 180.0863 55 L 3.9293 7.8704 116.4838 57.8175 41.6649 179.4518 56 D 4.3189 7.9790 118.5418 57.2834 40.8946 178.3935 57 I 3.6693 7.8257 120.3750 64.4399 37.0687 178.2790 58 R 3.8182 8.1715 119.5151 59.6352 29.8936 178.3035 59 Q 3.9573 8.2416 119.2855 59.1372 28.8082 178.2951 60 K 3.9811 8.0323 118.6950 59.4917 32.3658 178.8123 61 N 4.5560 8.2430 116.8028 56.3568 38.4700 177.4799 62 I 3.7029 8.0315 121.5049 64.1574 37.1544 179.3643 63 Q 4.2641 8.1231 120.4709 56.0210 28.7599 178.2102 *65 I 3.8447 7.7780 120.1894 60.7905 39.1699 178.2675 66 K 3.9207 7.9927 118.3368 59.5992 31.9346 178.2252 67 D 4.4982 8.2502 117.9974 56.4970 41.0249 176.7061 68 C 4.4840 7.3556 113.6282 57.9911 30.5103 173.0437 69 D 4.6806 8.8092 120.3937 56.1118 41.4362 176.6202 70 A 4.7731 7.7202 117.8212 50.6970 23.2952 174.9452 71 V 4.7817 8.4829 118.9177 61.3364 34.4063 174.4216 72 I 5.0188 8.5406 128.6165 59.8236 39.1754 174.2558 73 A 5.1543 9.1895 130.1458 50.0754 21.4775 174.9402 74 D 3.5043 8.8896 123.8498 52.8953 41.0663 175.4525 75 L 4.5244 7.9700 127.2329 54.5241 41.9284 177.5669 76 S 4.4881 8.2027 115.5568 57.5412 64.1552 172.3696 77 P 4.4989 0.0000 0.0000 63.6155 31.0999 175.4658 78 F 4.7572 8.7698 123.8330 57.2116 41.4903 174.6036 79 R 3.4507 9.1346 128.5936 57.1114 27.5522 174.6488 80 G 3.6590 7.7670 103.5246 44.8152 0.0000 173.5802 81 H 4.4748 8.5073 115.9754 57.2901 29.3873 175.4098 82 E 4.5161 7.9666 119.7255 54.5666 30.4063 174.3714 83 P 5.0292 0.0000 0.0000 61.5119 32.3158 176.1483 84 D 4.6278 8.4330 119.0747 54.4375 42.3361 176.6817 85 C 4.3125 8.9513 122.4529 61.2459 29.7309 176.3307 86 G 3.6364 8.3277 107.8069 48.0397 0.0000 175.5761 87 T 4.1808 8.7376 120.0028 65.6582 68.4785 176.5086 88 A 3.9664 8.1646 122.7263 55.1082 18.3752 179.2869 89 F 4.0290 8.6604 119.5112 61.7143 38.9165 177.2866 90 E 4.0187 8.4246 118.1177 59.3238 29.1739 179.5091 91 V 3.7468 8.1547 118.6762 65.8133 31.5883 178.3799 92 G 3.4295 8.0817 105.5249 47.7140 0.0000 174.9418 93 C 3.7563 7.7908 121.2124 62.2568 31.4345 175.6662 94 A 3.9357 7.9500 121.7508 54.9835 17.9585 179.3215 95 A 3.8856 8.1942 119.2196 55.4721 18.2879 179.8582 96 A 4.0113 7.8758 117.5536 54.5274 18.4489 178.7779 97 L 4.3435 7.3827 114.7459 53.7248 42.0716 176.1996 98 N 4.3741 7.8578 115.1816 54.3865 38.1178 175.1848 99 K 4.4391 8.0490 124.9602 56.8415 32.3319 180.7896 *101 V 4.0879 8.7715 127.6449 63.6246 32.5765 172.9603 102 L 5.1121 9.2456 128.2704 53.1340 44.6373 175.7055 103 T 5.4371 8.8587 113.1060 60.0345 72.4587 172.5956 104 F 6.0825 8.8360 116.8220 55.4965 42.1009 172.8781 105 T 5.0598 8.5814 112.3500 60.9869 69.7722 173.7545 106 S 4.3917 8.8267 120.9623 59.8106 63.4399 173.9010 107 D 4.5249 8.2361 120.3921 53.2102 42.1717 174.5988 108 R 4.3657 8.4759 124.5644 55.9171 30.9461 177.5290 109 R 4.2359 7.7313 118.6489 56.1028 31.7326 177.9727 110 N 5.1682 8.6924 116.1488 52.3218 38.0701 178.6076 *112 R 4.4891 8.6145 122.3920 57.3714 32.1555 177.5438 113 E 3.9720 8.1969 116.3887 59.3303 29.8493 178.2880 114 K 3.9169 8.1502 117.2517 59.7207 32.0279 178.1083 115 Y 3.9602 7.9549 113.7036 58.6354 38.1639 176.7853 116 G 3.8894 9.2162 107.2162 45.3237 0.0000 172.5380 117 S 4.4728 7.4266 111.8703 57.4985 65.0541 175.2452 118 G 3.8391 8.3499 110.1561 46.4330 0.0000 173.7011 119 V 4.8084 7.3577 112.0314 59.2946 35.6507 175.3728 120 D 4.8328 8.6154 122.5167 52.0026 41.1828 177.1219 121 K 4.0698 8.6975 117.2360 59.5037 32.4819 177.1615 122 D 4.7232 8.2200 117.7526 53.6583 41.0237 175.5191 123 N 4.2441 8.0807 115.6296 54.4338 38.0167 173.7833 124 L 4.4538 8.1574 116.3742 52.9275 42.8533 176.4580 125 R 4.3998 8.3881 121.7652 56.4669 30.7516 175.9951 126 V 4.1128 8.2807 124.4137 60.8652 32.7497 175.4146 127 E 4.0408 9.0582 127.5133 56.4134 29.9112 177.7639 128 G 4.0445 8.1178 110.4939 44.7943 0.0000 172.7664 129 F 4.6194 7.8489 111.9560 56.6333 40.4180 176.0705 130 G 3.9331 8.1768 107.2310 46.7840 0.0000 173.8994 131 L 4.5652 7.4855 117.4512 51.5691 44.7890 176.0240 132 P 4.7823 0.0000 0.0000 63.9158 31.6619 175.4092 133 F 4.8221 7.0652 112.2518 55.3510 40.3295 172.6224 134 N 4.3975 9.0986 118.3433 54.0422 39.4018 175.5982 135 L 4.2748 8.9024 129.2740 55.8647 38.7346 178.2341 *137 L 4.2447 7.5508 115.8134 54.8820 43.9465 176.5113 138 Y 4.8108 8.0094 120.8868 55.9079 39.9223 174.6793 139 D 4.6225 8.2783 124.9755 52.7595 40.1427 176.2181 140 G 3.7131 6.2411 108.4086 45.7598 0.0000 174.8784 141 V 3.5704 7.1622 119.3411 61.9330 32.0378 175.2617 142 E 3.6975 8.4583 126.7372 56.6490 29.6991 176.4895 143 V 3.7710 8.0920 125.4775 62.3299 32.2210 175.7333 144 F 4.7331 8.8493 126.5984 57.0045 39.8926 176.3124 145 D 4.8089 8.7870 121.2024 56.0396 41.5608 177.0254 146 S 4.3350 7.8080 113.4171 55.8127 67.1859 175.2045 147 F 3.2046 7.4264 123.5469 61.2694 38.9528 176.7751 148 E 4.0923 8.1471 117.7663 59.6346 29.1941 179.4682 149 S 4.1150 8.0079 113.7781 61.1765 63.1312 176.3673 150 A 2.5800 7.4844 123.9239 54.4873 18.0995 179.4026 151 F 4.2124 8.1658 119.5216 61.2220 39.3541 177.5351 152 K 3.7840 8.0040 118.3682 59.3949 31.9400 178.5849 153 Y 3.8674 7.5337 119.6685 60.4538 38.6902 177.7189 154 F 4.1293 8.2103 121.5711 61.6028 39.2803 177.1273 155 L 3.8924 7.5822 116.6097 57.6792 41.4345 179.1436 156 A 4.0424 7.6683 119.4231 53.7416 18.4621 177.6269 157 N 4.6691 7.3912 111.3333 52.8104 40.5674 174.8156 158 F 4.2434 7.9553 120.2451 55.0397 39.0744 172.2136 159 P 4.4297 0.0000 0.0000 61.7059 32.4717 177.6632 160 S 4.3809 8.5024 114.3863 59.1153 62.7163 174.4119 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 4.57 0.00 3.19 3.26 0.00 5.82 0.00 0.00 0.00 0.00 6.93 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 3.95 0.00 3.38 3.38 0.00 5.90 0.00 0.00 0.00 0.00 7.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 H 8.28 4.44 0.00 3.12 3.29 0.00 5.91 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 6 H 8.77 4.19 0.00 3.15 3.27 0.00 5.68 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 8.30 4.81 0.00 3.07 3.14 0.00 5.98 0.00 0.00 0.00 0.00 6.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 H 8.22 4.45 0.00 3.16 3.23 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 8.27 4.54 0.00 2.01 2.13 0.00 3.51 0.00 0.00 3.67 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.85 0.00 11 K 9.10 4.78 0.00 1.67 1.64 0.00 1.79 0.00 0.00 1.67 0.00 0.00 2.91 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.34 1.38 7.81 12 I 8.09 4.91 1.70 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 0.25 0.88 0.00 0.00 13 Y 8.99 4.62 0.00 3.06 2.87 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 14 I 7.83 4.67 1.82 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 1.24 0.96 1.21 0.00 0.00 15 A 9.24 4.29 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 16 G 8.10 4.47 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 17 P 0.00 4.24 0.00 1.64 1.48 0.00 3.43 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 1.67 0.00 18 A 7.02 3.62 0.45 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 19 V 7.33 3.44 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 -0.46 0.00 0.00 0.74 0.00 0.00 20 F 7.46 4.78 0.00 3.26 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 21 N 7.91 4.56 0.00 2.82 2.81 0.00 0.00 6.92 8.77 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 4.37 0.00 2.05 2.16 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 2.13 0.00 23 D 8.00 4.36 0.00 2.83 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 7.81 3.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 A 8.12 4.07 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 27 S 8.58 4.07 0.00 4.03 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 7.73 3.80 0.00 2.83 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 29 Y 8.16 4.22 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 30 N 8.62 4.28 0.00 2.83 2.81 0.00 0.00 6.98 7.17 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 31 K 7.68 3.79 0.00 1.66 1.59 0.00 1.56 0.00 0.00 1.47 0.00 0.00 2.85 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.35 1.46 7.81 32 V 7.12 2.83 1.80 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 0.75 0.00 0.00 -0.54 0.00 0.00 33 R 8.06 3.77 0.00 1.92 1.89 0.00 3.13 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 1.56 1.82 0.00 34 E 8.08 3.86 0.00 2.06 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 2.27 2.28 0.00 35 L 7.40 3.84 0.00 1.70 1.59 1.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 36 L 7.86 3.99 0.00 1.69 1.81 0.09 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 0.00 0.00 0.00 0.00 37 K 8.17 3.86 0.00 1.99 1.95 0.00 1.52 0.00 0.00 1.63 0.00 0.00 3.01 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.43 1.54 7.81 38 K 7.57 4.11 0.00 1.81 1.92 0.00 1.77 0.00 0.00 1.74 0.00 0.00 3.05 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.50 1.71 7.81 39 E 8.24 4.60 0.00 2.26 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 2.53 2.68 0.00 40 N 7.95 4.59 0.00 2.87 2.93 0.00 0.00 6.91 8.21 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 41 V 7.17 4.79 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 0.91 0.00 0.00 1.23 0.00 0.00 *43 P 0.00 4.23 0.00 2.03 1.97 0.00 3.74 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.90 0.00 44 L 9.06 4.51 0.00 1.73 1.79 0.98 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 45 I 7.85 4.25 1.73 0.00 0.00 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.90 0.48 -0.22 0.00 0.00 46 P 0.00 4.63 0.00 1.95 2.26 0.00 3.34 0.00 0.00 4.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 1.74 0.00 47 T 7.31 4.39 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 1.18 0.00 0.00 48 D 7.85 4.30 0.00 2.76 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 8.79 4.13 0.00 2.78 2.84 0.00 0.00 6.98 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 8.17 3.84 0.00 2.14 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 2.28 2.30 0.00 51 A 8.34 4.46 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 4.36 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 7.87 4.51 0.00 2.20 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 8.66 3.99 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 7.87 3.93 0.00 1.70 1.72 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 7.98 4.32 0.00 2.85 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 57 I 7.83 3.67 2.02 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 0.70 0.91 0.00 0.00 58 R 8.17 3.82 0.00 1.86 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 1.62 1.50 0.00 59 Q 8.24 3.96 0.00 2.33 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.42 6.58 0.00 0.00 0.00 0.00 0.00 2.36 2.45 0.00 60 K 8.03 3.98 0.00 1.92 1.87 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 1.63 1.63 7.81 61 N 8.24 4.56 0.00 3.03 2.94 0.00 0.00 7.02 7.07 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 62 I 8.03 3.70 2.02 0.00 0.00 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.84 0.91 0.00 0.00 63 Q 8.12 4.26 0.00 2.25 2.20 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 2.59 0.00 *65 I 7.78 3.84 1.79 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 0.62 -0.25 0.78 0.00 0.00 66 K 7.99 3.92 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 1.53 7.81 67 D 8.25 4.50 0.00 2.66 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 68 C 7.36 4.48 0.00 3.27 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 8.81 4.68 0.00 2.37 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 7.72 4.77 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 71 V 8.48 4.78 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 1.20 0.00 0.00 1.07 0.00 0.00 72 I 8.54 5.02 1.84 0.00 0.00 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 1.06 0.89 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 8.89 3.50 0.00 2.52 2.35 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 75 L 7.97 4.52 0.00 1.41 1.12 0.18 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 76 S 8.20 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 4.50 0.00 2.23 2.16 0.00 3.78 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 2.05 2.04 0.00 78 F 8.77 4.76 0.00 2.85 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 79 R 9.13 3.45 0.00 1.48 1.65 0.00 2.53 0.00 0.00 2.85 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.50 0.00 80 G 7.77 3.66 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 0.00 0.00 0.00 81 H 8.51 4.47 0.00 2.95 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 7.97 4.52 0.00 2.10 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 2.57 2.39 0.00 83 P 0.00 5.03 0.00 1.96 1.87 0.00 3.81 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 1.83 2.19 0.00 84 D 8.43 4.63 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 8.95 4.31 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 8.33 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 87 T 8.74 4.18 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 1.21 0.00 0.00 88 A 8.16 3.97 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 89 F 8.66 4.03 0.00 3.16 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 90 E 8.42 4.02 0.00 2.44 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 0.00 2.54 2.68 0.00 91 V 8.15 3.75 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 1.06 0.00 0.00 0.95 0.00 0.00 92 G 8.08 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 0.00 0.00 0.00 93 C 7.79 3.76 0.00 2.66 2.93 0.00 0.00 0.00 0.00 0.00 0.00 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 7.95 3.94 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 95 A 8.19 3.89 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 96 A 7.88 4.01 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 7.38 4.34 0.00 1.75 1.69 0.86 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 98 N 7.86 4.37 0.00 2.90 2.91 0.00 0.00 6.92 7.49 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 99 K 8.05 4.44 0.00 1.67 1.10 0.00 1.92 0.00 0.00 1.68 0.00 0.00 2.90 0.00 0.00 3.15 0.00 0.00 0.00 0.00 1.46 1.52 7.81 *101 V 8.77 4.09 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 0.81 0.00 0.00 1.03 0.00 0.00 102 L 9.25 5.11 0.00 1.65 1.66 1.18 0.45 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 0.00 103 T 8.86 5.44 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 1.25 0.00 0.00 104 F 8.84 6.08 0.00 3.47 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 8.58 5.06 4.47 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 1.44 0.00 0.00 106 S 8.83 4.39 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 4.52 0.00 2.65 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 8.48 4.37 0.00 1.82 1.91 0.00 3.55 0.00 0.00 3.37 7.25 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 7.73 4.24 0.00 1.79 1.83 0.00 3.11 0.00 0.00 3.16 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.71 0.00 110 N 8.69 5.17 0.00 2.70 2.34 0.00 0.00 6.88 7.37 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 *112 R 8.61 4.49 0.00 1.89 2.02 0.00 3.08 0.00 0.00 3.30 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.81 0.00 113 E 8.20 3.97 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 8.15 3.92 0.00 1.61 1.24 0.00 1.71 0.00 0.00 1.68 0.00 0.00 3.30 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.37 1.51 7.81 115 Y 7.95 3.96 0.00 2.96 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 0.00 116 G 9.22 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 0.00 117 S 7.43 4.47 0.00 3.81 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 0.00 118 G 8.35 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 0.00 119 V 7.36 4.81 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 0.79 0.00 0.00 0.96 0.00 0.00 120 D 8.62 4.83 0.00 2.94 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 0.00 121 K 8.70 4.07 0.00 1.91 2.05 0.00 1.56 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 8.22 4.72 0.00 2.77 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 0.00 123 N 8.08 4.24 0.00 2.84 2.89 0.00 0.00 7.06 7.20 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 0.00 124 L 8.16 4.45 0.00 1.94 1.51 0.91 1.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 125 R 8.39 4.40 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 8.28 4.11 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 0.72 0.00 0.00 0.49 0.00 0.00 127 E 9.06 4.04 0.00 2.01 2.20 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 2.50 2.42 0.00 128 G 8.12 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 0.00 129 F 7.85 4.62 0.00 2.95 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 0.00 130 G 8.18 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.49 4.57 0.00 1.56 1.22 0.78 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.00 0.00 0.00 0.00 0.00 0.00 132 P 0.00 4.78 0.00 1.78 2.11 0.00 2.69 0.00 0.00 3.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.49 1.35 0.00 133 F 7.07 4.82 0.00 3.08 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 9.10 4.40 0.00 2.80 2.92 0.00 0.00 6.93 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 8.90 4.27 0.00 1.77 1.75 0.78 -0.35 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 *137 L 7.55 4.24 0.00 1.77 1.55 0.63 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 138 Y 8.01 4.81 0.00 3.04 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 0.00 139 D 8.28 4.62 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 6.24 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 3.57 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 0.39 0.00 0.00 0.90 0.00 0.00 142 E 8.46 3.70 0.00 1.79 1.26 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 1.71 2.13 0.00 143 V 8.09 3.77 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 1.01 0.00 0.00 1.08 0.00 0.00 144 F 8.85 4.73 0.00 3.48 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 8.79 4.81 0.00 2.78 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 0.00 146 S 7.81 4.34 0.00 3.99 3.93 0.00 0.00 0.00 0.00 0.00 0.00 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 7.43 3.20 0.00 2.75 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 0.00 148 E 8.15 4.09 0.00 2.10 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 2.43 2.51 0.00 149 S 8.01 4.12 0.00 4.20 4.17 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 0.00 150 A 7.48 2.58 1.20 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 0.00 0.00 151 F 8.17 4.21 0.00 2.70 3.12 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 0.00 152 K 8.00 3.78 0.00 1.96 1.78 0.00 1.73 0.00 0.00 1.57 0.00 0.00 2.92 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.41 1.64 7.81 153 Y 7.53 3.87 0.00 2.81 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 0.00 154 F 8.21 4.13 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 0.00 155 L 7.58 3.89 0.00 1.56 1.54 0.41 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 156 A 7.67 4.04 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 0.00 157 N 7.39 4.67 0.00 2.41 2.59 0.00 0.00 6.67 6.79 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 0.00 158 F 7.96 4.24 0.00 2.28 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 0.00 159 P 0.00 4.43 0.00 2.13 1.93 0.00 3.45 0.00 0.00 3.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.83 0.00 160 S 8.50 4.38 0.00 3.93 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 * Residues marked with a * may have inaccurate shift predictions.