NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 R 4.2585 8.2549 119.6989 55.6201 31.5498 174.9195 4 D 4.3681 8.3341 119.6801 52.6831 41.3342 175.0998 5 I 4.4162 9.2191 114.9827 60.7925 40.6501 177.7145 6 T 3.8769 8.2471 112.0151 64.0521 68.6683 174.7311 7 P 4.1998 0.0000 0.0000 65.5350 31.4590 178.1643 8 D 4.3248 8.0333 117.0909 57.2499 40.6755 178.7887 9 L 4.0278 7.5675 119.2488 58.1985 41.4716 179.3157 10 C 4.1282 7.9528 115.1413 63.0847 28.1094 175.7719 11 D 4.5072 8.1007 121.9840 57.1798 40.4445 178.8427 12 K 4.1274 7.7655 123.1630 57.6858 32.4408 180.6712 13 Y 4.9449 8.2527 117.5406 57.2767 38.5483 177.6834 14 E 3.9381 8.5937 122.5742 59.7580 29.6583 179.3655 15 S 4.2238 8.0854 112.1751 60.8511 63.0568 174.8536 16 Q 4.5112 8.1824 117.5487 55.5774 28.8786 175.4127 17 V 4.6408 7.2811 110.7902 59.8055 34.4115 175.3322 18 T 4.6893 8.1938 118.7219 61.5884 72.1447 173.1302 19 L 4.3135 8.6831 128.0850 54.7612 43.3061 175.9428 20 L 4.3629 8.6569 128.0076 53.5440 42.1280 175.9717 21 N 4.7178 9.1170 127.2248 52.0252 37.7493 173.8567 22 L 4.9403 7.9183 123.3330 52.0577 45.9459 175.8871 23 P 4.6221 0.0000 0.0000 61.5809 30.0060 175.0645 24 L 4.9305 7.5456 122.5724 54.3763 44.4153 176.4591 25 Q 4.5393 9.1005 119.9814 54.3515 31.9510 174.2966 26 N 5.2078 7.9320 118.3796 52.4060 39.0725 175.0941 27 F 4.7850 9.4933 120.2427 56.8963 42.1979 175.6452 28 G 4.1780 8.1770 106.4420 43.2857 0.0000 173.5100 29 Q 4.1669 8.5002 119.8006 58.3982 29.2749 176.1828 30 R 4.3159 7.8964 117.5487 55.4282 30.3783 176.4918 31 S 4.5974 8.7378 117.9177 59.7454 63.7690 173.4841 32 A 5.4117 7.7624 121.8383 50.3662 21.9597 175.1519 33 F 5.0819 9.0556 114.2923 56.0045 41.5109 173.0567 34 W 5.2930 7.5148 116.5538 55.3659 31.0843 174.3945 35 G 3.8849 7.5150 107.0825 45.8621 0.0000 170.7871 36 E 3.9653 8.2246 120.8144 55.5383 30.9822 176.9037 37 I 4.4586 8.7378 127.9429 61.2167 38.7071 175.0334 38 V 4.8908 8.8799 126.4599 61.2492 34.5548 174.3185 39 T 5.2214 8.8657 117.1317 60.0013 72.1313 173.1274 40 V 4.8436 8.5728 122.0361 61.2227 35.3575 173.8946 41 R 5.1666 8.9466 128.1459 54.7504 32.7849 174.1455 42 C 5.0235 9.1810 119.9862 57.9195 33.8857 172.7928 43 Y 4.4444 8.1358 119.9425 57.1946 39.7343 173.9269 44 H 3.8495 8.4070 126.4436 55.8982 26.3027 175.6717 45 D 4.2626 7.8111 117.4516 53.0154 42.5949 173.9973 46 N 4.8238 8.5670 125.0890 53.1213 37.8286 176.7582 47 S 4.0968 8.3657 120.1557 62.6347 62.9486 176.9080 48 K 4.0724 7.9774 120.0716 58.9001 31.8573 179.5051 49 V 3.4572 7.5687 118.4960 65.9973 31.3104 177.9171 50 R 3.8442 7.9875 118.4108 59.3423 29.6578 178.2041 51 D 4.3544 7.8226 118.0118 57.3293 41.0476 178.6576 52 V 3.8032 7.8768 118.7411 65.9849 31.4006 177.9770 53 L 3.5472 7.5239 117.0870 56.5556 41.4601 178.6254 54 S 4.4865 7.6164 112.8728 58.6347 63.6177 174.2493 55 Q 4.4133 7.6380 122.0537 54.5019 29.7649 174.9627 56 N 4.2337 8.6950 118.5630 54.1736 39.1622 174.7182 57 G 2.0000 8.4997 113.9558 43.7886 0.0000 172.6585 58 K 3.7888 6.8510 120.4956 57.1119 32.4977 176.6966 59 G 3.8459 9.4410 113.7466 45.7771 0.0000 172.5081 60 K 5.1134 7.7618 118.2186 54.1287 36.3465 175.2701 61 V 5.1314 8.6975 122.2362 61.1937 34.5549 174.0045 62 L 4.9877 8.9686 130.4796 54.2222 43.7523 175.1537 63 V 4.7573 9.1311 126.5714 61.1801 34.2591 174.1639 64 V 4.6623 9.2044 129.3012 61.2381 33.4156 174.4073 65 D 4.9685 9.2359 130.1202 53.4818 41.5044 176.1090 66 G 4.6555 8.9818 115.1953 43.3800 0.0000 172.5190 67 H 4.3369 9.4275 114.2966 56.3808 26.4367 176.0527 68 G 3.0352 8.0480 105.0553 45.5158 0.0000 174.1364 69 S 4.3150 7.7979 115.2136 58.1883 62.8658 174.1630 70 C 4.7411 8.3348 123.8201 59.9586 28.3958 174.7323 71 H 4.3631 8.0072 119.7707 57.9527 28.5006 175.9504 72 K 4.7221 7.4601 116.1650 54.3470 35.9667 175.4947 73 A 4.3403 9.1381 125.7387 51.9976 19.2447 177.5262 74 L 4.3786 8.5885 121.5105 54.7836 42.2316 177.1456 *76 G 3.8105 7.6196 108.7835 44.9699 0.0000 173.2523 77 D 4.3731 8.9459 118.4999 56.3451 39.4406 178.6137 78 Q 3.9381 7.9361 119.2109 58.8837 28.7613 178.3807 79 L 3.9513 7.8295 119.3169 57.6370 41.7034 179.2465 80 A 3.9205 7.9625 120.8184 55.1873 18.2285 179.7669 81 I 3.6819 7.9625 118.4857 64.2887 37.1318 178.4837 82 L 3.9285 7.9076 120.7989 58.0204 41.9573 178.7661 83 A 4.0808 8.1874 120.9697 55.2535 18.2720 179.7109 84 I 3.6892 7.9217 118.2299 64.4998 37.0074 178.5504 85 K 4.0131 8.0996 119.2255 59.1202 32.2023 176.8655 86 N 4.7490 8.3077 115.1994 52.7478 38.2727 175.0701 87 D 4.5791 8.2512 116.8175 54.9343 39.0166 173.5781 88 W 4.0125 8.1770 118.4167 57.1860 29.3374 176.6019 89 E 4.0421 9.3128 123.5307 58.9448 30.4412 176.7421 90 G 3.8834 7.6862 104.5556 46.1588 0.0000 172.3064 91 V 5.0583 7.9061 119.0721 61.2790 35.4367 173.6808 92 I 4.9979 9.0744 128.7652 59.9229 39.7887 174.7615 93 I 4.5559 8.7689 129.9756 59.7808 38.9575 174.9140 94 Y 4.6577 9.5527 131.3740 55.1641 37.5711 175.8928 95 G 3.8896 7.3107 110.2904 44.4604 0.0000 168.3859 96 A 5.5942 7.6571 120.4491 49.9312 21.9093 176.9524 97 V 4.7310 7.8897 111.8974 59.4699 35.6774 174.4970 98 R 4.6711 7.5979 116.9662 54.6663 33.7148 173.8820 99 D 4.2273 8.4455 114.9655 55.6347 37.6421 176.8311 100 V 3.7842 7.7258 112.8069 64.1896 32.2690 178.6001 101 V 3.7399 7.8763 118.7369 65.7758 31.7302 178.0642 102 A 4.2113 7.5674 121.6227 52.0785 17.2514 179.1249 *104 S 4.7288 7.9842 115.0752 59.3992 65.0301 173.9716 105 E 4.5591 7.8324 121.1801 54.4772 28.7725 175.0063 *107 D 4.4576 7.7333 122.3090 53.0494 42.1411 174.0150 108 L 4.5192 7.2280 122.2333 53.1690 45.8534 174.0727 109 G 3.5419 8.2321 112.6404 45.5462 0.0000 172.7500 110 I 5.0343 8.1598 124.4207 59.6433 41.2249 174.2084 111 K 5.4049 9.1221 126.2364 54.8928 35.8429 175.2749 112 A 5.6437 9.0581 123.4092 51.4799 22.5875 177.3336 113 L 4.1912 8.7087 119.5541 56.6279 42.5091 177.7934 114 G 3.9854 6.9799 104.6176 46.0477 0.0000 171.0659 115 T 4.9113 8.0004 108.3055 60.0425 71.6958 173.2897 116 S 4.4907 8.1718 115.2391 56.8310 65.4479 173.0275 117 P 4.3119 0.0000 0.0000 64.3760 31.6307 176.3841 118 F 4.3388 8.0180 120.1135 56.6374 39.6235 175.4972 119 K 4.5580 8.4281 124.2674 55.9296 34.1894 175.7946 120 T 4.2935 8.1090 111.9512 60.7678 70.5996 174.6351 121 E 4.3754 8.2886 118.3410 54.1346 30.0345 176.5474 122 K 4.3893 8.6843 127.7024 56.3465 32.4084 177.8882 123 R 4.5059 8.9806 120.5265 55.3567 31.1628 172.6436 124 G 3.8890 8.6873 105.3779 46.8046 0.0000 174.0982 125 A 4.2778 7.9568 121.5522 51.4655 19.6413 176.6785 126 G 4.2697 7.9834 104.9509 43.7816 0.0000 173.5551 127 Q 4.6230 9.1757 118.5591 53.7414 32.3935 174.9625 128 V 4.6882 8.0543 120.1068 62.2207 34.1063 174.9645 129 N 4.4439 8.8642 123.2629 53.9471 36.3262 174.3462 130 V 4.4083 7.4686 108.9843 59.4611 34.5030 176.1003 131 T 4.1096 8.2594 118.2036 63.9004 68.8628 174.2018 132 L 4.8358 8.9032 125.8009 53.5063 44.6815 175.5591 133 T 5.3057 7.9312 116.2542 60.1207 72.5321 173.7508 *135 Q 4.0212 8.1459 119.0033 56.5697 29.9711 176.0862 136 N 4.6802 8.3172 109.6754 53.9897 36.7811 174.1534 137 Q 4.6327 7.2918 117.0667 54.0098 30.9651 174.9479 138 I 4.4025 8.1490 123.4036 60.9196 38.5660 175.6074 139 V 4.3166 8.7208 125.4315 61.3273 34.6706 173.7699 140 E 4.9271 8.6574 128.1073 53.7358 31.3957 174.1977 141 P 4.4872 0.0000 0.0000 64.2472 31.9423 175.6732 142 G 4.1567 8.7551 109.5876 45.2967 0.0000 173.4925 143 D 4.7455 7.6916 118.7657 54.1485 42.7215 174.7149 144 Y 4.8511 8.9071 116.9300 56.3536 40.8782 175.6854 145 L 5.0619 8.6297 123.7384 53.5397 46.2154 174.7593 146 Y 4.9926 9.3162 122.3797 56.2148 41.6658 174.2364 147 A 5.1615 8.9143 126.0827 50.4566 22.4935 175.0150 148 D 5.2281 8.7492 118.9886 52.8797 41.6990 175.7136 149 W 4.6617 8.8001 117.4354 59.5825 29.3542 177.0846 150 N 4.5834 8.9743 116.1822 53.4731 38.5605 175.5057 151 G 3.9976 6.3703 102.9429 45.3789 0.0000 170.1852 152 I 5.0120 7.6809 119.0034 59.7507 40.8143 175.1919 153 L 5.5626 8.9076 126.6512 52.1196 45.6548 175.2387 *155 S 4.6393 8.4442 112.4570 59.1590 63.2976 175.6985 156 E 4.5766 9.2294 122.7183 57.5813 29.7980 177.0895 157 T 4.6748 7.4241 107.0365 58.8557 71.6934 173.5733 158 A 3.3456 7.6924 125.6049 52.0861 18.8372 177.1364 159 L 4.1679 8.7616 123.2953 52.4518 43.7888 176.2291 160 D 4.3836 8.1561 122.3006 54.0396 41.1954 176.2354 161 V 3.7678 8.0485 123.9844 60.4127 32.2681 174.8692 162 A 3.9952 8.5294 130.8432 53.5240 18.1174 176.7917 163 E 4.8148 8.6469 120.9654 57.9920 30.4256 177.4795 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 R 8.25 4.26 0.00 1.95 1.90 0.00 3.21 0.00 0.00 3.20 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.69 0.00 4 D 8.33 4.37 0.00 2.71 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 5 I 9.22 4.42 1.61 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.92 0.75 0.00 0.00 6 T 8.25 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 1.29 0.00 0.00 7 P 0.00 4.20 0.00 2.15 2.13 0.00 3.54 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.18 0.00 8 D 8.03 4.32 0.00 2.64 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 9 L 7.57 4.03 0.00 1.75 1.60 0.47 0.60 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 10 C 7.95 4.13 0.00 3.07 2.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 D 8.10 4.51 0.00 2.60 2.67 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 12 K 7.77 4.13 0.00 1.87 1.71 0.00 1.76 0.00 0.00 1.70 0.00 0.00 2.95 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.34 1.34 7.81 13 Y 8.25 4.94 0.00 2.99 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 14 E 8.59 3.94 0.00 2.16 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.39 2.39 0.00 15 S 8.09 4.22 0.00 3.92 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 16 Q 8.18 4.51 0.00 2.03 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.42 6.66 0.00 0.00 0.00 0.00 0.00 2.35 2.37 0.00 17 V 7.28 4.64 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 0.65 0.00 0.00 1.02 0.00 0.00 18 T 8.19 4.69 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 1.23 0.00 0.00 19 L 8.68 4.31 0.00 1.66 1.57 0.98 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 20 L 8.66 4.36 0.00 1.61 1.59 0.93 1.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 21 N 9.12 4.72 0.00 2.69 2.75 0.00 0.00 7.01 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 22 L 7.92 4.94 0.00 1.69 1.63 0.85 0.91 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 23 P 0.00 4.62 0.00 2.22 2.13 0.00 3.92 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 2.05 2.05 0.00 24 L 7.55 4.93 0.00 1.63 1.74 1.04 1.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 25 Q 9.10 4.54 0.00 1.69 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.85 0.00 0.00 0.00 0.00 0.00 2.15 2.29 0.00 26 N 7.93 5.21 0.00 2.10 2.74 0.00 0.00 6.73 7.45 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 27 F 9.49 4.78 0.00 2.94 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 28 G 8.18 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 0.00 0.00 0.00 29 Q 8.50 4.17 0.00 2.22 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.92 0.00 0.00 0.00 0.00 0.00 2.38 2.43 0.00 30 R 7.90 4.32 0.00 1.96 1.99 0.00 3.26 0.00 0.00 3.30 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.76 0.00 31 S 8.74 4.60 0.00 2.78 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 A 7.76 5.41 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 33 F 9.06 5.08 0.00 3.11 3.08 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 0.00 0.00 0.00 34 W 7.51 5.29 0.00 2.88 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 35 G 7.52 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 0.00 0.00 0.00 36 E 8.22 3.97 0.00 1.70 1.65 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 2.04 1.75 0.00 37 I 8.74 4.46 1.91 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 1.10 0.58 0.95 0.00 0.00 38 V 8.88 4.89 2.39 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 1.04 0.00 0.00 1.09 0.00 0.00 39 T 8.87 5.22 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 40 V 8.57 4.84 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.90 0.00 0.00 41 R 8.95 5.17 0.00 1.91 1.77 0.00 3.33 0.00 0.00 3.21 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.72 0.00 42 C 9.18 5.02 0.00 3.13 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 43 Y 8.14 4.44 0.00 2.47 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 44 H 8.41 3.85 0.00 2.86 3.09 0.00 5.81 0.00 0.00 0.00 0.00 8.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 D 7.81 4.26 0.00 2.56 2.52 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 46 N 8.57 4.82 0.00 2.96 2.95 0.00 0.00 6.62 7.73 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 47 S 8.37 4.10 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 48 K 7.98 4.07 0.00 1.75 1.84 0.00 1.69 0.00 0.00 1.92 0.00 0.00 3.04 0.00 0.00 3.20 0.00 0.00 0.00 0.00 1.71 1.34 7.81 49 V 7.57 3.46 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 0.90 0.00 0.00 0.88 0.00 0.00 50 R 7.99 3.84 0.00 1.89 2.02 0.00 3.13 0.00 0.00 3.14 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.63 0.00 51 D 7.82 4.35 0.00 2.85 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 52 V 7.88 3.80 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 1.03 0.00 0.00 0.95 0.00 0.00 53 L 7.52 3.55 0.00 1.54 1.46 0.64 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.00 0.00 0.00 0.00 0.00 0.00 54 S 7.62 4.49 0.00 4.03 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 55 Q 7.64 4.41 0.00 2.44 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.88 0.00 0.00 0.00 0.00 0.00 2.44 2.69 0.00 56 N 8.69 4.23 0.00 2.60 2.65 0.00 0.00 6.82 7.98 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 57 G 8.50 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 0.00 0.00 0.00 0.00 0.00 0.00 58 K 6.85 3.79 0.00 1.60 1.60 0.00 1.68 0.00 0.00 1.48 0.00 0.00 2.97 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.36 1.25 7.81 59 G 9.44 3.85 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 0.00 0.00 0.00 60 K 7.76 5.11 0.00 0.91 1.51 0.00 1.18 0.00 0.00 1.43 0.00 0.00 2.70 0.00 0.00 2.72 0.00 0.00 0.00 0.00 1.14 1.17 7.81 61 V 8.70 5.13 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 1.31 0.00 0.00 1.13 0.00 0.00 62 L 8.97 4.99 0.00 1.20 1.24 0.86 0.15 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 63 V 9.13 4.76 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 0.93 0.00 0.00 1.00 0.00 0.00 64 V 9.20 4.66 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 0.90 0.00 0.00 0.88 0.00 0.00 65 D 9.24 4.97 0.00 2.89 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 66 G 8.98 4.66 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 67 H 9.43 4.34 0.00 3.47 3.42 0.00 5.77 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 G 8.05 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 0.00 0.00 0.00 69 S 7.80 4.32 0.00 4.09 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 70 C 8.33 4.74 0.00 2.88 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 71 H 8.01 4.36 0.00 3.08 3.20 0.00 5.80 0.00 0.00 0.00 0.00 7.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 K 7.46 4.72 0.00 1.52 1.56 0.00 1.81 0.00 0.00 1.62 0.00 0.00 2.69 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.09 0.87 7.81 73 A 9.14 4.34 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 74 L 8.59 4.38 0.00 1.57 1.64 0.93 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 0.00 0.00 0.00 0.00 *76 G 7.62 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 0.00 0.00 0.00 77 D 8.95 4.37 0.00 2.91 2.91 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 78 Q 7.94 3.94 0.00 2.05 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.94 0.00 0.00 0.00 0.00 0.00 2.42 2.37 0.00 79 L 7.83 3.95 0.00 1.61 1.62 0.87 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 80 A 7.96 3.92 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 81 I 7.96 3.68 2.03 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 1.40 0.70 0.91 0.00 0.00 82 L 7.91 3.93 0.00 1.78 1.83 nan 0.83 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 83 A 8.19 4.08 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 84 I 7.92 3.69 2.03 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 1.55 0.75 0.92 0.00 0.00 85 K 8.10 4.01 0.00 1.76 2.05 0.00 1.80 0.00 0.00 1.72 0.00 0.00 3.03 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.48 1.50 7.81 86 N 8.31 4.75 0.00 3.30 3.13 0.00 0.00 6.95 7.59 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 87 D 8.25 4.58 0.00 2.76 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 88 W 8.18 4.01 0.00 3.30 3.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 E 9.31 4.04 0.00 1.98 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 2.31 2.36 0.00 90 G 7.69 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 0.00 0.00 0.00 91 V 7.91 5.06 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 0.84 0.00 0.00 0.72 0.00 0.00 92 I 9.07 5.00 2.01 0.00 0.00 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.23 1.05 0.00 0.00 93 I 8.77 4.56 1.89 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 1.11 1.37 0.98 0.00 0.00 94 Y 9.55 4.66 0.00 3.05 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 95 G 7.31 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 96 A 7.66 5.59 1.17 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 0.00 0.00 97 V 7.89 4.73 1.82 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 0.66 0.00 0.00 0.16 0.00 0.00 98 R 7.60 4.67 0.00 1.74 2.04 0.00 3.12 0.00 0.00 3.28 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.57 0.00 99 D 8.45 4.23 0.00 2.84 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 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0.00 2.43 2.45 0.00 136 N 8.32 4.68 0.00 2.83 2.87 0.00 0.00 7.03 7.69 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 0.00 137 Q 7.29 4.63 0.00 1.87 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.83 6.98 0.00 0.00 0.00 0.00 0.00 2.25 2.46 0.00 138 I 8.15 4.40 1.86 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 0.46 0.90 0.00 0.00 139 V 8.72 4.32 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.00 0.00 0.90 0.00 0.00 140 E 8.66 4.93 0.00 2.10 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 2.32 2.24 0.00 141 P 0.00 4.49 0.00 2.16 2.15 0.00 3.72 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.99 0.00 142 G 8.76 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 0.00 0.00 0.00 143 D 7.69 4.75 0.00 2.78 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 0.00 144 Y 8.91 4.85 0.00 2.92 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 0.00 145 L 8.63 5.06 0.00 1.61 1.37 0.87 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 0.00 0.00 0.00 0.00 146 Y 9.32 4.99 0.00 2.92 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 0.00 147 A 8.91 5.16 0.44 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 0.00 148 D 8.75 5.23 0.00 2.86 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 0.00 149 W 8.80 4.66 0.00 3.28 3.30 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 0.00 150 N 8.97 4.58 0.00 2.85 2.92 0.00 0.00 6.84 8.20 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 0.00 151 G 6.37 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 0.00 0.00 0.00 152 I 7.68 5.01 1.90 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.83 0.93 0.00 0.00 153 L 8.91 5.56 0.00 1.64 1.64 0.96 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 *155 S 8.44 4.64 0.00 4.00 4.06 0.00 0.00 0.00 0.00 0.00 0.00 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 E 9.23 4.58 0.00 2.05 2.06 0.00 0.00 0.00 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 0.00 157 T 7.42 4.67 4.15 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 1.23 0.00 0.00 158 A 7.69 3.35 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 0.00 159 L 8.76 4.17 0.00 0.62 0.27 0.20 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.02 0.00 0.00 0.00 0.00 0.00 0.00 160 D 8.16 4.38 0.00 2.82 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 0.00 161 V 8.05 3.77 1.58 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 -0.13 0.00 0.00 0.19 0.00 0.00 162 A 8.53 4.00 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 0.00 163 E 8.65 4.81 0.00 2.06 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.03 0.00 * Residues marked with a * may have inaccurate shift predictions.