NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 N 4.4899 8.4249 119.1463 53.7580 40.4852 173.9862 4 Y 4.6484 8.1076 117.6446 55.5593 38.2108 169.8564 5 V 4.4149 7.8195 118.2317 61.2015 35.4188 175.3911 6 K 4.3352 8.6329 128.4655 54.3285 32.3166 174.7124 7 V 4.2035 8.8533 122.9830 62.8475 32.4739 175.8532 8 H 4.3595 8.4859 120.9048 56.6169 30.3536 174.9183 9 Q 4.5634 8.1350 121.8084 52.7388 30.5197 174.0226 10 P 4.2327 0.0000 0.0000 62.0489 32.2386 177.2980 11 L 4.6738 8.1343 123.5628 52.5887 41.4141 174.2420 12 N 4.5815 8.1887 119.9066 51.8982 38.4644 175.4009 13 V 4.3488 7.8079 120.7785 59.8661 34.4567 172.7815 14 D 4.7314 8.2399 125.8082 52.3914 41.8812 177.2453 15 L 3.9825 8.2913 120.6584 58.0731 42.0275 178.7567 16 R 4.0301 7.9114 118.3376 59.7016 30.0311 178.5179 17 T 3.8907 7.5795 115.1346 66.8080 68.4347 176.7837 18 Q 4.0949 8.0695 122.0254 59.4451 28.6019 179.6458 19 K 4.0190 9.0988 125.8998 60.1032 31.7867 181.0560 20 T 4.1062 8.0755 114.6391 64.9027 67.2334 176.0695 21 Q 4.0600 8.0231 121.3636 59.6296 29.0273 178.4308 22 T 4.2342 8.3189 116.9820 65.9303 68.1756 176.3331 23 K 4.1545 7.6882 119.5256 58.6363 33.1231 178.6458 24 L 4.1041 8.0503 121.6757 58.3764 42.2686 178.3663 25 Y 4.2010 8.6127 119.8857 60.8244 37.2955 177.3440 26 T 3.8545 7.8699 115.8951 65.1207 68.4315 176.0139 27 V 3.9369 7.2364 119.3943 63.9403 32.1323 177.6874 28 L 4.1646 7.4579 118.6690 57.7931 41.5324 178.7183 29 E 3.8186 7.6071 118.8365 59.1653 29.4303 179.1257 30 R 3.8247 7.1303 117.9561 59.1211 29.9399 178.9647 31 F 4.5622 7.5883 117.7393 60.8558 38.9329 176.8508 32 Y 3.4132 7.8311 119.0270 60.5179 38.3142 178.2428 33 V 3.3772 7.8047 118.8534 65.3178 31.4932 176.8078 34 E 4.3563 7.6671 116.4883 55.0245 30.0706 175.2824 35 D 4.3567 8.3516 117.3975 55.5881 40.0783 173.6044 36 R 4.8437 7.6898 113.1903 53.8509 32.4197 175.6438 37 T 4.2496 8.4797 110.3252 61.7082 69.5331 174.2223 38 F 3.7008 8.4107 128.1076 61.6734 39.5878 177.8443 39 E 3.8062 8.0250 115.7496 58.5715 29.5615 179.8151 40 S 4.3918 7.5884 110.7099 58.4467 63.0346 173.9478 41 I 3.8900 6.8362 122.8922 59.9678 37.0850 176.3823 42 S 4.3268 8.0411 121.1601 57.7308 65.1972 175.0817 43 I 3.4027 8.0334 124.2535 64.3259 36.9165 178.4698 44 K 3.7130 7.9602 119.9975 59.4900 32.0743 177.9435 45 D 4.3006 8.4508 118.4265 57.3444 40.6896 178.0823 46 L 4.1668 7.9428 120.6050 58.5126 42.1087 178.7068 47 C 4.1486 8.7271 119.9081 63.3148 28.1207 176.6348 48 E 3.9801 8.1868 119.9368 61.3311 29.1310 181.2933 49 Q 4.2233 7.5395 117.0134 58.2816 28.8282 177.8589 50 A 4.2795 7.4803 118.1728 51.0935 19.3422 176.9987 51 R 3.7680 7.6908 115.1624 57.6024 28.2216 176.5609 52 V 4.4375 7.7793 116.3368 60.4673 34.1420 175.6938 53 S 4.3741 8.5062 122.2061 58.2979 64.9199 175.5484 54 R 3.9389 8.6679 123.2456 59.4637 29.9592 179.1829 55 A 4.0392 8.1301 120.1304 55.5092 18.4132 179.6848 56 T 3.8830 7.8195 114.3764 66.6829 68.3130 176.7417 57 F 4.1081 8.3186 122.5664 61.5679 39.2303 176.8149 58 Y 4.7493 8.8612 119.9341 61.2237 37.7454 179.1879 59 R 4.1949 8.5406 123.3207 62.3804 29.6714 180.9010 *60 H 4.5005 7.9223 118.6556 58.0311 28.2913 177.1084 61 H 4.8113 9.3558 121.9366 53.6606 30.6793 175.8632 62 K 4.1381 8.7496 126.5299 57.0727 32.0899 173.3377 63 E 5.0875 7.6757 116.9715 53.4167 33.8949 176.4769 64 I 3.9948 8.5786 121.3794 64.7612 37.0171 178.6140 65 I 4.0175 7.9962 118.8311 64.0558 37.7880 177.7454 66 Q 4.0864 8.1194 119.2052 58.8729 28.3582 179.0004 67 V 3.6508 7.9186 113.6680 64.4611 31.5197 178.6079 68 I 3.6150 7.8627 119.1378 64.2396 36.9583 177.9014 69 E 3.8938 8.0372 120.1582 59.2926 29.4026 179.0742 70 V 3.5862 7.8744 118.3418 66.0216 31.4980 177.8264 71 Q 3.5612 8.6164 120.0070 58.9633 28.5462 178.1610 72 I 3.5934 7.7842 120.5960 64.2939 37.2000 178.0488 73 L 4.0372 7.9246 119.1425 57.7375 41.5032 179.2409 74 R 4.1948 8.4528 118.5581 59.4266 29.8487 179.8023 75 T 4.2150 8.1460 116.3962 63.5992 68.2242 176.4370 *77 Q 4.2321 8.1324 121.5648 56.2948 31.1333 177.5959 78 Y 4.0750 7.8524 114.5703 60.8842 37.7554 177.9523 79 F 4.1810 8.5264 121.4764 61.4540 39.4211 177.1768 80 S 4.2778 8.3816 115.7455 62.0061 63.0125 176.9159 81 L 4.1369 7.5443 124.6695 59.3357 40.7007 180.8431 82 E 4.2359 8.2585 120.7266 58.7779 29.2838 178.5937 83 F 3.8066 8.0321 120.4455 61.2821 39.4673 176.5384 84 D 4.3083 7.9780 117.2843 57.4209 40.6942 178.4932 85 Q 4.0805 7.3432 116.5436 57.8878 29.1478 177.5584 86 I 3.8066 7.5231 112.4899 60.3499 38.2012 175.9097 87 I 3.6463 8.0457 123.5025 61.4538 37.4752 175.7999 88 L 4.3177 8.2247 125.1951 53.8276 41.7665 176.5284 89 T 4.7967 8.0254 115.8759 59.4393 73.3242 175.3216 90 K 3.9660 8.5101 126.0030 59.9750 31.4661 179.5506 91 E 4.1812 8.0869 119.6242 59.1004 29.3732 178.5143 92 N 4.3887 8.7403 117.0381 56.3383 38.5373 177.4541 93 I 3.9516 8.0109 121.3597 64.5156 37.1667 178.5629 94 Q 4.0313 8.4172 119.2560 59.1727 28.4590 179.0886 95 R 4.0220 9.6315 118.8830 58.7195 29.9383 178.8669 96 L 4.0438 9.0290 121.6409 58.1359 42.0971 179.0167 97 I 3.9700 8.2403 120.1387 64.4205 37.0257 178.3894 98 L 4.0511 8.1564 119.9388 57.9785 41.4331 179.8333 99 R 4.0032 7.9570 117.8410 59.4271 29.5657 179.3170 100 T 3.9812 7.8005 115.8128 66.7730 68.2765 176.8380 101 I 3.9961 7.6997 120.5398 64.5812 37.2254 178.2512 102 Q 4.2808 8.3378 120.0635 58.8826 28.6855 178.8942 103 K 4.5070 8.2385 124.6213 57.4589 31.9236 180.9478 104 N 5.1016 7.7745 114.1552 50.5392 38.3877 172.6603 105 P 4.7161 0.0000 0.0000 64.2369 32.1336 178.0379 106 L 4.1038 7.8507 117.6810 57.1948 41.5447 178.8695 107 L 3.8814 7.8194 120.0999 58.2671 42.0750 178.7701 108 F 3.6615 7.9510 117.0726 60.5700 38.8599 177.5818 109 Q 4.2034 7.9272 117.7638 58.9782 28.5058 179.0299 110 V 3.2291 7.2477 118.7205 65.7640 31.4320 178.1925 111 I 3.5459 7.9274 119.8411 64.4777 36.9553 178.5131 112 F 4.7238 7.8618 120.1386 59.7649 38.4541 177.5370 113 W 4.3145 8.0680 127.7075 60.1172 30.6160 177.2922 114 S 2.9765 7.7245 110.9212 56.8877 63.1973 173.8652 115 R 4.5485 7.8405 119.4458 57.2499 27.9587 176.8846 116 A 4.6099 8.0991 116.2718 52.2414 19.5449 178.4055 117 E 4.0235 8.0932 122.0926 60.6932 29.4763 179.0432 118 N 4.5127 8.1730 116.0193 56.3708 38.6007 177.3677 119 I 3.6992 7.7517 120.7894 64.2211 37.2060 178.0359 120 F 4.0087 8.3588 121.4990 61.3495 39.2259 177.2356 121 I 3.6957 7.9267 119.3953 64.3363 37.0461 177.9361 122 D 4.2244 8.3128 119.0606 57.2512 40.7290 178.4914 123 V 3.5291 7.9246 119.0040 66.0252 31.4548 178.1811 124 V 3.1430 7.8977 118.5563 65.7713 31.2791 178.0674 125 S 4.1565 7.9895 114.2537 61.4303 62.7573 176.6710 126 G 3.6201 7.6247 108.0614 47.6096 0.0000 175.4238 127 E 4.0306 7.7168 120.1104 58.8100 29.2268 179.3283 128 I 3.7548 7.1651 119.5314 64.3913 37.3295 177.3229 129 L 4.2608 8.2246 122.0607 56.8333 41.9267 178.7702 130 R 3.8857 8.4255 118.2548 59.7298 30.3762 178.6352 131 I 3.7201 8.0528 119.7016 64.7045 37.1194 178.7086 132 S 4.2429 8.8868 116.3167 61.2547 62.1045 176.7518 133 L 4.0324 7.7980 121.6142 57.7321 41.2296 179.2301 134 L 4.0847 7.8968 118.0398 57.1466 41.6155 178.7073 135 K 4.3358 7.7668 115.4836 54.9940 32.9765 176.2115 136 E 3.7086 7.6901 116.9511 57.6546 27.2950 174.5243 137 V 4.2957 7.6122 116.5369 61.0274 33.9461 174.5783 138 S 4.5904 8.1689 120.7606 56.5391 65.4367 173.4658 139 F 5.2780 8.3289 123.0168 56.3555 40.6420 175.7852 140 S 4.1551 8.6930 122.7621 61.1064 63.1623 174.2675 141 D 4.7944 7.3900 121.7831 53.9075 42.6812 178.0332 142 S 3.8913 8.1109 125.4366 61.6572 63.3619 177.2583 143 K 4.7139 10.5122 118.5344 54.3918 33.1474 177.6683 144 F 4.6398 8.2252 120.9005 58.3635 39.8915 175.4582 *146 P 4.1755 0.0000 0.0000 61.9735 33.4482 178.5517 147 N 4.1146 7.7978 114.7049 56.7128 38.1512 176.7984 148 C 3.7641 7.1433 118.8200 62.4244 31.6470 175.4201 149 F 4.6081 7.3876 117.1884 60.6124 38.8400 177.1061 150 A 4.2947 8.0978 120.4352 54.9860 18.3453 180.7291 151 R 4.3033 8.5823 116.9859 56.3753 30.1445 179.2741 *153 I 4.0800 7.7343 120.0886 61.4533 39.4093 177.7520 154 L 3.8099 8.1937 121.7144 58.3673 41.2766 178.9214 155 S 4.3042 8.0467 112.5330 60.1903 63.0679 176.1010 156 L 3.8995 8.3595 124.9643 57.8607 41.6229 178.3010 157 A 3.5760 7.6203 120.0404 54.9546 17.8527 179.3065 158 A 4.0266 7.6177 118.1446 55.1217 18.6309 179.2689 159 E 3.9325 7.7636 117.0810 59.5954 29.6336 178.7529 160 I 3.6905 7.2970 119.9474 64.6826 37.0510 177.3860 161 Q 4.1566 7.6452 116.5973 57.0560 29.1353 175.6312 162 Q 4.4917 8.1512 119.2554 56.7974 30.8819 175.5053 163 S 4.5486 7.4586 112.7784 57.1424 64.0538 173.8607 164 N 4.3364 9.1247 124.2553 56.4887 37.0061 176.3859 165 K 4.1529 7.3130 119.0614 54.1566 32.3760 177.9328 166 D 4.9488 8.2014 118.2696 53.4093 42.5961 175.6263 167 Y 4.5183 8.4786 122.0939 56.1709 39.7298 176.5107 168 T 4.2645 8.2868 115.6858 61.2684 71.2710 175.1197 169 N 4.4419 8.6623 119.0780 56.6879 38.6648 177.3909 170 D 4.5223 8.2438 122.2899 57.8764 40.7973 179.3102 171 Q 4.0837 8.1300 121.1409 60.3522 28.1505 180.8779 172 L 4.1253 8.4720 121.7870 57.5741 41.4542 179.8801 173 V 3.6462 8.3028 119.8854 66.5840 31.8314 178.2197 174 E 4.1350 8.1122 117.6899 61.0053 29.5525 181.5173 175 L 4.2065 7.6113 119.8313 57.6776 41.4703 179.1682 176 I 3.9678 7.7326 115.6811 62.0902 37.1393 176.3090 177 Q 4.4115 8.0822 121.6180 56.0813 31.1762 177.0450 178 E 3.7121 8.0432 117.2542 58.8953 29.7934 178.5036 179 A 4.0268 7.7373 119.9781 55.2254 18.4167 179.0155 180 A 4.1216 8.2348 121.2422 56.3543 18.2405 180.5031 181 R 3.8272 7.8839 118.4569 61.5952 29.1626 181.3818 182 F 4.9377 8.3054 117.7210 60.7214 39.0435 177.6123 183 L 4.0923 7.4700 116.8479 55.8105 41.4564 176.9740 184 Q 4.1478 7.7564 124.0376 56.3188 30.5974 172.6199 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 N 8.42 4.49 0.00 2.59 2.69 0.00 0.00 6.79 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 4 Y 8.11 4.65 0.00 3.05 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 5 V 7.82 4.41 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 0.79 0.00 0.00 1.00 0.00 0.00 6 K 8.63 4.34 0.00 1.82 1.58 0.00 1.84 0.00 0.00 1.63 0.00 0.00 2.85 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.35 0.99 7.81 7 V 8.85 4.20 2.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.94 0.00 0.00 1.05 0.00 0.00 8 H 8.49 4.36 0.00 3.20 3.18 0.00 5.74 0.00 0.00 0.00 0.00 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 Q 8.13 4.56 0.00 2.05 1.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.50 0.00 0.00 0.00 0.00 0.00 2.16 1.90 0.00 10 P 0.00 4.23 0.00 2.04 2.02 0.00 3.61 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.12 0.00 11 L 8.13 4.67 0.00 1.61 1.42 0.92 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 12 N 8.19 4.58 0.00 2.74 2.65 0.00 0.00 6.74 7.67 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 13 V 7.81 4.35 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.88 0.00 0.00 0.91 0.00 0.00 14 D 8.24 4.73 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 15 L 8.29 3.98 0.00 1.71 1.71 0.93 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 16 R 7.91 4.03 0.00 1.92 1.92 0.00 3.24 0.00 0.00 3.35 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.74 0.00 17 T 7.58 3.89 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 1.20 0.00 0.00 18 Q 8.07 4.09 0.00 2.10 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.85 6.81 0.00 0.00 0.00 0.00 0.00 2.32 2.64 0.00 19 K 9.10 4.02 0.00 1.62 1.82 0.00 1.81 0.00 0.00 1.57 0.00 0.00 2.83 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.37 1.32 7.81 20 T 8.08 4.11 4.29 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 1.42 0.00 0.00 21 Q 8.02 4.06 0.00 2.25 2.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.57 0.00 0.00 0.00 0.00 0.00 2.39 2.51 0.00 22 T 8.32 4.23 4.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 23 K 7.69 4.15 0.00 2.02 1.94 0.00 1.63 0.00 0.00 1.66 0.00 0.00 3.03 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.72 1.49 7.81 24 L 8.05 4.10 0.00 2.19 1.81 0.98 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 25 Y 8.61 4.20 0.00 3.07 3.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 T 7.87 3.85 4.30 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 1.16 0.00 0.00 27 V 7.24 3.94 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 0.67 0.00 0.00 0.84 0.00 0.00 28 L 7.46 4.16 0.00 1.88 1.85 1.22 1.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 0.00 0.00 0.00 0.00 0.00 0.00 29 E 7.61 3.82 0.00 1.65 1.71 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 2.26 2.20 0.00 30 R 7.13 3.82 0.00 1.90 1.73 0.00 3.07 0.00 0.00 3.07 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.51 0.00 31 F 7.59 4.56 0.00 3.45 3.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 Y 7.83 3.41 0.00 1.55 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 33 V 7.80 3.38 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.76 0.00 0.00 0.94 0.00 0.00 34 E 7.67 4.36 0.00 2.22 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 2.18 2.53 0.00 35 D 8.35 4.36 0.00 2.65 2.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 R 7.69 4.84 0.00 1.91 1.91 0.00 3.09 0.00 0.00 3.02 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 1.70 0.00 37 T 8.48 4.25 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 1.27 0.00 0.00 38 F 8.41 3.70 0.00 1.51 2.45 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 39 E 8.03 3.81 0.00 2.03 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 2.23 1.88 0.00 40 S 7.59 4.39 0.00 3.91 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 41 I 6.84 3.89 1.55 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.63 0.70 0.00 0.00 42 S 8.04 4.33 0.00 3.98 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 43 I 8.03 3.40 1.73 0.00 0.00 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.82 0.12 0.00 0.00 44 K 7.96 3.71 0.00 1.79 1.78 0.00 1.73 0.00 0.00 1.74 0.00 0.00 2.89 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.50 1.50 7.81 45 D 8.45 4.30 0.00 2.67 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 46 L 7.94 4.17 0.00 1.91 1.65 1.04 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 123 V 7.92 3.53 2.09 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 0.73 0.00 0.00 0.88 0.00 0.00 124 V 7.90 3.14 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 0.76 0.00 0.00 -0.40 0.00 0.00 125 S 7.99 4.16 0.00 4.02 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 0.00 126 G 7.62 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 E 7.72 4.03 0.00 1.99 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 2.37 2.37 0.00 128 I 7.17 3.75 2.10 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.61 1.10 0.00 0.00 129 L 8.22 4.26 0.00 1.81 1.73 1.12 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 130 R 8.43 3.89 0.00 1.92 2.08 0.00 3.14 0.00 0.00 3.33 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.73 0.00 131 I 8.05 3.72 1.94 0.00 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.25 0.89 0.00 0.00 132 S 8.89 4.24 0.00 3.90 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 L 7.80 4.03 0.00 1.86 1.73 0.95 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 134 L 7.90 4.08 0.00 1.84 1.78 0.95 0.76 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 0.00 135 K 7.77 4.34 0.00 1.85 1.86 0.00 1.95 0.00 0.00 1.72 0.00 0.00 3.06 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.53 1.80 7.81 136 E 7.69 3.71 0.00 2.11 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 2.23 2.21 0.00 137 V 7.61 4.30 1.83 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 0.44 0.00 0.00 0.87 0.00 0.00 138 S 8.17 4.59 0.00 3.81 3.68 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 0.00 0.00 0.00 139 F 8.33 5.28 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 0.00 140 S 8.69 4.16 0.00 3.88 3.94 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 0.00 141 D 7.39 4.79 0.00 2.56 2.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 S 8.11 3.89 0.00 3.97 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 0.00 143 K 10.51 4.71 0.00 1.72 1.59 0.00 1.75 0.00 0.00 1.63 0.00 0.00 2.95 0.00 0.00 2.76 0.00 0.00 0.00 0.00 1.28 1.24 7.81 144 F 8.23 4.64 0.00 3.00 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 *146 P 0.00 4.18 0.00 2.08 1.98 0.00 3.38 0.00 0.00 2.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.86 0.00 147 N 7.80 4.11 0.00 2.42 2.70 0.00 0.00 6.56 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 0.00 148 C 7.14 3.76 0.00 2.58 2.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 149 F 7.39 4.61 0.00 3.12 2.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 150 A 8.10 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 0.00 151 R 8.58 4.30 0.00 1.86 1.93 0.00 3.04 0.00 0.00 3.10 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.73 0.00 *153 I 7.73 4.08 2.20 0.00 0.00 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 1.35 0.94 1.08 0.00 0.00 154 L 8.19 3.81 0.00 2.02 1.76 1.11 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 155 S 8.05 4.30 0.00 4.10 4.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 156 L 8.36 3.90 0.00 1.68 1.58 0.90 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 157 A 7.62 3.58 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 0.00 158 A 7.62 4.03 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 0.00 159 E 7.76 3.93 0.00 2.03 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 2.20 2.32 0.00 160 I 7.30 3.69 1.99 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.66 0.93 0.00 0.00 161 Q 7.65 4.16 0.00 2.10 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.11 6.78 0.00 0.00 0.00 0.00 0.00 2.44 2.44 0.00 162 Q 8.15 4.49 0.00 1.99 2.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.57 0.00 0.00 0.00 0.00 0.00 2.27 2.37 0.00 163 S 7.46 4.55 0.00 4.26 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 0.00 164 N 9.12 4.34 0.00 2.85 3.02 0.00 0.00 6.06 7.13 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 0.00 165 K 7.31 4.15 0.00 2.00 1.64 0.00 1.77 0.00 0.00 1.70 0.00 0.00 2.93 0.00 0.00 2.76 0.00 0.00 0.00 0.00 1.39 1.28 7.81 166 D 8.20 4.95 0.00 2.57 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 0.00 167 Y 8.48 4.52 0.00 2.94 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 0.00 168 T 8.29 4.26 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 1.22 0.00 0.00 169 N 8.66 4.44 0.00 2.81 2.94 0.00 0.00 6.82 8.08 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 0.00 170 D 8.24 4.52 0.00 2.71 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 0.00 171 Q 8.13 4.08 0.00 2.07 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.81 0.00 0.00 0.00 0.00 0.00 2.29 2.27 0.00 172 L 8.47 4.13 0.00 1.64 1.71 0.90 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 173 V 8.30 3.65 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 0.79 0.00 0.00 0.96 0.00 0.00 174 E 8.11 4.14 0.00 2.04 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 2.24 2.22 0.00 175 L 7.61 4.21 0.00 1.75 1.65 0.65 1.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 176 I 7.73 3.97 1.98 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 1.37 0.56 0.91 0.00 0.00 177 Q 8.08 4.41 0.00 2.22 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.95 6.80 0.00 0.00 0.00 0.00 0.00 2.21 2.26 0.00 178 E 8.04 3.71 0.00 1.90 1.73 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 1.86 2.14 0.00 179 A 7.74 4.03 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 180 A 8.23 4.12 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 0.00 181 R 7.88 3.83 0.00 1.87 1.96 0.00 3.27 0.00 0.00 3.17 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.55 0.00 182 F 8.31 4.94 0.00 3.13 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 0.00 183 L 7.47 4.09 0.00 1.76 1.80 0.99 0.98 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 0.00 184 Q 7.76 4.15 0.00 2.23 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.98 6.55 0.00 0.00 0.00 0.00 0.00 2.27 2.32 0.00 * Residues marked with a * may have inaccurate shift predictions.