NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 H 4.6057 8.4449 120.3948 57.5370 31.4048 172.8726 4 H 3.8204 8.2945 121.8661 56.7972 26.1059 173.1333 5 H 4.5212 7.9585 116.2477 55.1687 30.9049 175.3313 6 H 4.2513 8.7429 121.4586 56.6737 30.2336 174.0184 7 H 4.8418 8.2731 125.2248 54.4650 32.2688 173.3980 8 H 4.4889 8.2206 128.4455 55.7056 31.3509 173.8235 *10 R 4.5035 8.2480 114.9174 56.4536 31.9766 174.8687 11 K 4.7523 9.0587 120.3727 54.7548 36.7611 175.3141 12 I 4.8873 8.0845 124.0826 59.4563 40.8426 173.8680 13 Y 4.6535 9.0272 129.1756 57.6811 39.8560 174.7258 14 I 4.7772 7.9223 129.0586 60.0188 36.3296 174.1461 15 A 4.2415 9.1040 127.7795 49.7067 20.2145 176.7010 16 G 4.6156 8.2069 111.0642 43.6167 0.0000 171.2011 17 P 4.3243 0.0000 0.0000 62.6440 31.3922 177.9297 18 A 3.6501 7.2013 124.2020 55.3742 18.2138 180.7625 19 V 3.4481 7.4262 114.2052 64.5820 31.0665 176.9128 20 F 4.7680 7.4167 116.6266 57.4583 39.1897 175.7912 21 N 4.5986 7.9271 118.9973 52.4516 38.9647 173.1410 22 P 4.3815 0.0000 0.0000 65.8787 31.8778 177.6649 23 D 4.3445 8.0518 117.0487 55.7168 40.2478 178.2262 *25 G 3.4810 7.8332 107.1973 43.5340 0.0000 173.7638 26 A 4.0689 8.1457 123.2398 55.3838 18.3886 180.2943 27 S 4.0410 8.5306 112.6134 61.6639 63.0567 176.0177 28 Y 3.8540 7.7337 122.7010 60.6634 38.6670 177.4992 29 Y 4.1756 8.1584 117.8983 61.0360 37.8989 178.3734 30 N 4.3330 8.6382 118.0164 56.1435 38.6431 177.5853 31 K 3.8177 7.6982 119.4252 59.2404 32.0845 179.5185 32 V 2.8726 7.1761 118.3369 65.8063 31.3619 178.1712 33 R 3.7689 8.0966 118.0998 59.2803 29.6802 178.7095 34 E 3.8748 7.8725 117.7631 59.0656 29.4314 178.3132 35 L 4.0728 7.7874 120.3766 58.2127 42.2058 178.9898 36 L 3.6463 7.8168 118.9556 57.2720 41.6039 179.0495 37 K 3.8675 8.0857 119.7749 59.7066 31.8038 178.8877 38 K 4.1206 7.5865 117.2217 58.5107 31.9428 178.0917 39 E 4.5910 7.9655 116.3052 54.7955 30.1767 175.0679 40 N 4.2303 7.9346 115.9846 54.8641 38.5183 174.1889 41 V 4.8284 7.8821 117.7366 60.2349 32.8562 171.9743 *43 P 4.2401 0.0000 0.0000 62.7651 32.5492 176.5316 44 L 4.5230 8.9983 124.2309 53.4858 43.1573 175.1458 45 I 4.2545 7.8609 125.2045 58.5293 38.8549 175.3472 46 P 4.7460 0.0000 0.0000 64.9390 31.2684 177.1198 47 T 4.2569 7.3295 104.9428 61.4421 69.3141 174.5545 48 D 4.2579 8.0783 123.8799 56.0916 41.4727 176.0920 49 N 4.1009 8.7454 120.8064 54.0354 36.2995 174.5707 50 E 3.8925 7.9651 117.0155 56.1372 30.5628 176.1193 51 A 4.4281 8.3557 129.2611 51.7905 19.8585 176.6986 52 T 4.3111 8.2418 107.9763 62.6670 70.1767 175.5453 53 E 4.5048 7.8477 121.7541 54.4296 31.9571 176.1778 54 A 3.9791 8.6047 125.7872 55.7272 18.4429 180.1243 55 L 3.9111 7.8939 116.5338 57.9302 41.6125 179.4933 56 D 4.3338 7.9825 118.4952 57.2786 40.8937 178.5137 57 I 3.6687 7.7352 120.3514 64.3250 37.0584 178.3702 58 R 3.8009 8.1719 119.6302 59.6083 29.9286 178.3569 59 Q 3.9583 8.2237 119.3205 59.1342 28.7997 178.3163 60 K 3.9995 8.0703 118.8431 59.4537 32.4749 178.8244 61 N 4.5456 8.2438 116.8909 56.3257 38.4131 177.5098 62 I 3.7169 7.9870 121.4224 64.1199 37.1370 179.0500 63 Q 4.2703 8.0967 120.0601 56.1570 28.7666 178.1250 *65 I 3.8316 7.7731 120.2718 60.7571 39.1376 178.2626 66 K 3.9263 8.0421 118.4489 59.5384 31.9029 178.0487 67 D 4.5243 8.1411 117.3810 55.9507 41.1165 176.5697 68 C 4.5023 7.3688 113.8260 57.8536 30.6659 173.0663 69 D 4.7110 8.7489 120.3513 56.1928 41.4008 176.7148 70 A 4.7967 7.6930 117.6812 50.6300 23.2848 174.9644 71 V 4.7633 8.4823 118.8672 61.3316 34.4197 174.4643 72 I 5.0336 8.5815 128.4148 59.7379 39.4315 174.2176 73 A 5.1573 9.2177 130.1637 50.0744 21.4245 174.9502 74 D 3.5291 9.0108 124.0620 52.9770 40.9937 175.4586 75 L 4.5425 7.9475 127.2887 54.4898 42.2664 177.5336 76 S 4.4994 8.2591 115.5723 57.5660 64.2009 172.4019 77 P 4.4102 0.0000 0.0000 63.5314 31.1614 175.5977 78 F 4.7060 8.7621 123.5631 57.2922 41.5472 174.5188 79 R 3.4709 9.0091 128.4375 56.5569 27.6344 175.3862 80 G 3.6099 7.6609 104.1899 44.9803 0.0000 173.5839 81 H 4.4988 8.4398 116.4865 56.9201 29.4688 175.2809 82 E 4.5785 7.8989 119.6735 54.4078 30.5860 174.2299 83 P 5.0789 0.0000 0.0000 61.4680 32.3988 176.2592 84 D 4.5428 8.4011 119.0680 54.5696 42.4365 176.7958 85 C 4.3599 8.8741 122.1883 61.1553 29.8472 176.3586 86 G 3.6205 8.2805 107.9736 48.0280 0.0000 175.6032 87 T 4.2001 8.5423 119.5820 65.6885 68.3921 176.4890 88 A 3.9630 8.1425 122.6214 55.0945 18.3257 179.2372 89 F 3.9840 8.6068 119.4774 61.7614 38.8993 177.3002 90 E 4.0399 8.5494 118.0644 59.3655 29.2029 179.5179 91 V 3.7407 8.2191 118.7507 65.8127 31.5672 178.3756 92 G 3.4343 8.2124 105.6831 47.7185 0.0000 175.0219 93 C 3.7759 7.9788 121.4576 62.1706 31.5183 175.5502 94 A 3.9377 8.0643 121.9507 55.0765 17.9478 179.3340 95 A 3.9028 8.1568 119.0810 55.4554 18.2705 179.8341 96 A 4.0057 7.7926 117.7257 54.6419 18.4478 178.7973 97 L 4.3281 7.3903 114.7013 53.8090 41.9986 176.2835 98 N 4.3762 7.8414 115.1483 54.3873 38.1161 175.1751 99 K 4.4721 7.9635 125.2739 56.8078 32.3357 180.8173 *101 V 4.1033 8.7573 127.1339 63.6254 32.5627 172.9854 102 L 5.1373 9.2061 127.9714 53.1385 45.0052 175.6808 103 T 5.4408 8.8544 112.7616 60.0496 72.5088 172.5274 104 F 6.1365 8.8824 116.8039 55.4852 42.0610 172.8893 105 T 5.0248 8.5842 112.4746 60.9781 69.8955 173.7018 106 S 4.4297 8.9430 120.6522 59.5577 63.5351 173.9771 107 D 4.5006 8.2364 120.6363 53.3327 42.1070 174.5591 108 R 4.3617 8.4587 124.5025 55.9367 30.9567 177.5484 109 R 4.1781 7.7450 118.5223 56.0540 31.7698 178.3332 110 N 5.1840 8.2928 116.3990 52.4448 38.2082 178.5292 *112 R 4.5718 8.5512 123.1730 57.4244 32.0472 177.4538 113 E 3.9903 8.2757 116.3077 59.3208 29.8396 178.2842 114 K 3.9186 8.1657 117.3359 59.6845 32.0303 178.0065 115 Y 3.9644 7.9697 113.5628 58.4421 38.2101 176.6696 116 G 3.8790 9.0739 107.3552 45.3051 0.0000 172.6309 117 S 4.4686 7.3240 112.5183 57.6023 65.0187 176.1214 118 G 3.9661 8.2717 110.2290 46.2563 0.0000 173.6524 119 V 4.7902 7.5139 112.4061 59.3554 35.7973 175.0665 120 D 4.8326 8.4683 122.2181 51.8470 41.1650 177.2481 121 K 4.0298 8.6801 117.2907 59.5787 32.4399 177.2027 122 D 4.6874 8.2322 117.6069 53.6878 40.9258 175.7110 123 N 4.2593 8.2080 115.5630 54.3284 38.0127 173.8435 124 L 4.3814 8.1255 116.6345 53.2549 42.6704 176.4746 125 R 4.3523 8.3860 121.8893 56.4479 30.7294 176.0023 126 V 4.1064 8.2613 124.4759 60.9825 32.4503 175.5056 127 E 4.0701 8.9903 127.3478 56.2643 30.5045 177.1171 128 G 4.2328 8.0970 110.3041 44.7348 0.0000 172.8024 129 F 4.5927 7.9074 112.2871 56.8423 40.2960 176.2920 130 G 3.8827 8.2810 107.2656 46.5778 0.0000 173.8188 131 L 4.5426 7.4915 118.0011 51.6603 44.5377 175.7469 132 P 4.8195 0.0000 0.0000 63.4965 31.7475 175.3129 133 F 4.7970 7.1021 112.3361 55.5238 40.2323 172.6601 134 N 4.5721 9.3826 117.9854 53.3620 39.4347 175.7166 135 L 4.2839 8.9528 128.6513 55.8002 38.7238 178.2411 *137 L 4.2504 7.5668 115.9250 54.8967 43.9381 176.5175 138 Y 4.8516 8.0839 120.6913 55.8745 40.1158 174.6663 139 D 4.6352 8.4076 124.7562 52.8810 40.0667 176.3359 140 G 3.6833 6.2570 108.7846 45.6120 0.0000 174.7971 141 V 3.6003 7.1122 119.2741 61.8852 32.0654 175.2366 142 E 3.6772 8.4253 126.5079 56.6772 29.6835 176.5673 143 V 3.8107 8.0719 125.2705 62.1741 31.9771 175.7846 144 F 4.6938 8.7887 126.6075 57.2457 39.7970 176.1208 145 D 5.0968 8.6795 120.6066 55.1527 41.7544 177.0964 146 S 4.3933 7.7983 113.4389 55.9257 67.1275 175.4344 147 F 3.1922 7.5045 124.1722 61.2677 39.0038 177.0609 148 E 4.0862 8.1057 117.8260 59.5258 29.2003 179.3985 149 S 4.0686 8.1069 114.0645 61.2395 63.0742 176.3793 150 A 2.5800 7.4491 123.9189 54.4319 18.0903 179.3866 151 F 4.2058 7.9787 119.4011 61.2707 39.3523 177.4683 152 K 3.7740 8.1340 118.3348 59.4430 31.8660 178.5876 153 Y 3.9128 7.5534 119.7561 60.4806 38.6120 177.7602 154 F 4.1538 8.2610 121.5750 61.5599 39.2850 177.1510 155 L 3.7656 7.6119 116.7325 57.6530 41.4067 179.1458 156 A 4.0245 7.6777 119.8059 53.8887 18.4106 177.7154 157 N 4.6528 7.4182 111.5321 53.0088 40.2683 174.9582 158 F 4.2613 7.7893 120.3631 55.2852 39.1348 172.0711 159 P 4.4655 0.0000 0.0000 61.6665 32.5834 177.6550 160 S 4.3793 8.4636 114.0359 59.0639 62.7405 174.4634 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 4.61 0.00 3.06 3.29 0.00 6.04 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 8.29 3.82 0.00 3.31 3.27 0.00 5.95 0.00 0.00 0.00 0.00 7.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 H 7.96 4.52 0.00 3.14 3.28 0.00 5.90 0.00 0.00 0.00 0.00 6.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 H 8.74 4.25 0.00 3.15 3.26 0.00 5.67 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 8.27 4.84 0.00 3.05 3.12 0.00 5.97 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 8 H 8.22 4.49 0.00 3.15 3.21 0.00 6.01 0.00 0.00 0.00 0.00 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *10 R 8.25 4.50 0.00 2.01 2.13 0.00 3.43 0.00 0.00 3.62 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 1.83 0.00 11 K 9.06 4.75 0.00 1.66 1.63 0.00 1.78 0.00 0.00 1.66 0.00 0.00 2.90 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.33 1.37 7.81 12 I 8.08 4.89 1.69 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.42 0.10 0.86 0.00 0.00 13 Y 9.03 4.65 0.00 3.05 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 14 I 7.92 4.78 1.76 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 1.21 0.90 1.16 0.00 0.00 15 A 9.10 4.24 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 16 G 8.21 4.62 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 17 P 0.00 4.32 0.00 1.81 1.49 0.00 3.46 0.00 0.00 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 1.71 0.00 18 A 7.20 3.65 0.50 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 0.00 0.00 19 V 7.43 3.45 1.91 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 -0.45 0.00 0.00 0.70 0.00 0.00 20 F 7.42 4.77 0.00 3.31 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 21 N 7.93 4.60 0.00 2.82 2.74 0.00 0.00 6.91 8.83 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 22 P 0.00 4.38 0.00 2.04 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 2.12 0.00 23 D 8.05 4.34 0.00 2.82 2.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *25 G 7.83 3.48 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 A 8.15 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 8.53 4.04 0.00 4.04 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 28 Y 7.73 3.85 0.00 2.83 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 29 Y 8.16 4.18 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 30 N 8.64 4.33 0.00 2.83 2.81 0.00 0.00 6.97 7.24 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 31 K 7.70 3.82 0.00 1.67 1.61 0.00 1.58 0.00 0.00 1.48 0.00 0.00 2.85 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.36 1.51 7.81 32 V 7.18 2.87 1.78 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 0.64 0.00 0.00 -0.55 0.00 0.00 33 R 8.10 3.77 0.00 1.91 1.88 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 1.55 1.69 0.00 34 E 7.87 3.87 0.00 1.99 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 2.28 2.28 0.00 35 L 7.79 4.07 0.00 1.80 1.55 1.01 0.53 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 7.82 3.65 0.00 1.70 1.82 0.06 0.42 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 37 K 8.09 3.87 0.00 2.01 1.95 0.00 1.52 0.00 0.00 1.62 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 7.59 4.12 0.00 1.84 1.92 0.00 1.76 0.00 0.00 1.74 0.00 0.00 3.05 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.50 1.70 7.81 39 E 7.97 4.59 0.00 2.24 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 0.00 2.54 2.64 0.00 40 N 7.93 4.23 0.00 2.89 2.92 0.00 0.00 6.89 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 41 V 7.88 4.83 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 0.93 0.00 0.00 1.25 0.00 0.00 *43 P 0.00 4.24 0.00 2.01 1.95 0.00 3.73 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 1.78 1.88 0.00 44 L 9.00 4.52 0.00 1.72 1.78 0.98 0.65 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 7.86 4.25 1.71 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 0.85 0.56 -0.21 0.00 0.00 46 P 0.00 4.75 0.00 1.95 2.25 0.00 3.35 0.00 0.00 4.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 1.83 0.00 47 T 7.33 4.26 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 1.19 0.00 0.00 48 D 8.08 4.26 0.00 2.72 2.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 N 8.75 4.10 0.00 2.77 2.82 0.00 0.00 7.00 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 7.97 3.89 0.00 2.12 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 2.29 0.00 51 A 8.36 4.43 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 8.24 4.31 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 7.85 4.50 0.00 2.18 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 8.60 3.98 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 7.89 3.91 0.00 1.69 1.73 0.92 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 56 D 7.98 4.33 0.00 2.84 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 57 I 7.74 3.67 2.00 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 0.67 0.90 0.00 0.00 58 R 8.17 3.80 0.00 1.79 2.06 0.00 2.93 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 1.61 1.49 0.00 59 Q 8.22 3.96 0.00 2.31 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.41 6.58 0.00 0.00 0.00 0.00 0.00 2.36 2.45 0.00 60 K 8.07 4.00 0.00 1.90 1.86 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 1.59 1.62 7.81 61 N 8.24 4.55 0.00 3.01 2.93 0.00 0.00 7.00 7.30 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 62 I 7.99 3.72 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 1.58 0.86 0.91 0.00 0.00 63 Q 8.10 4.27 0.00 2.26 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.39 0.00 0.00 0.00 0.00 0.00 2.35 2.60 0.00 *65 I 7.77 3.83 1.79 0.00 0.00 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.55 0.24 0.78 0.00 0.00 66 K 8.04 3.93 0.00 1.88 1.87 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 8.14 4.52 0.00 2.67 2.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 C 7.37 4.50 0.00 3.20 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 8.75 4.71 0.00 2.39 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 7.69 4.80 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 71 V 8.48 4.76 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 1.26 0.00 0.00 1.06 0.00 0.00 72 I 8.58 5.03 1.86 0.00 0.00 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.83 0.83 0.00 0.00 73 A 9.22 5.16 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 D 9.01 3.53 0.00 2.53 2.38 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 75 L 7.95 4.54 0.00 1.43 1.17 0.21 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 76 S 8.26 4.50 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 4.41 0.00 2.23 2.14 0.00 3.77 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.03 0.00 78 F 8.76 4.71 0.00 2.85 2.97 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 79 R 9.01 3.47 0.00 1.59 1.68 0.00 2.74 0.00 0.00 2.89 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.87 0.50 0.00 80 G 7.66 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 0.00 0.00 0.00 81 H 8.44 4.50 0.00 2.92 3.20 0.00 5.69 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 7.90 4.58 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 2.56 2.39 0.00 83 P 0.00 5.08 0.00 1.96 1.88 0.00 3.81 0.00 0.00 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 2.18 0.00 84 D 8.40 4.54 0.00 2.20 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 85 C 8.87 4.36 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 86 G 8.28 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 87 T 8.54 4.20 4.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 88 A 8.14 3.96 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 8.61 3.98 0.00 3.17 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 8.55 4.04 0.00 2.44 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 0.00 2.54 2.72 0.00 91 V 8.22 3.74 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 0.96 0.00 0.00 92 G 8.21 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 7.98 3.78 0.00 2.67 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 94 A 8.06 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 8.16 3.90 1.34 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 0.00 0.00 96 A 7.79 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 7.39 4.33 0.00 1.75 1.69 0.87 1.00 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 98 N 7.84 4.38 0.00 2.90 2.91 0.00 0.00 6.92 7.76 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 99 K 7.96 4.47 0.00 1.77 1.10 0.00 1.91 0.00 0.00 1.68 0.00 0.00 2.91 0.00 0.00 3.15 0.00 0.00 0.00 0.00 1.46 1.53 7.81 *101 V 8.76 4.10 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 9.21 5.14 0.00 1.65 1.65 1.19 0.34 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 8.85 5.44 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 1.25 0.00 0.00 104 F 8.88 6.14 0.00 3.37 3.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 T 8.58 5.02 4.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 106 S 8.94 4.43 0.00 4.13 4.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 D 8.24 4.50 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 8.46 4.36 0.00 1.83 1.91 0.00 3.56 0.00 0.00 3.35 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.73 0.00 109 R 7.75 4.18 0.00 1.86 1.92 0.00 3.11 0.00 0.00 3.16 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.69 0.00 110 N 8.29 5.18 0.00 2.78 2.22 0.00 0.00 7.59 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 *112 R 8.55 4.57 0.00 1.89 2.02 0.00 3.36 0.00 0.00 3.26 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 1.79 0.00 113 E 8.28 3.99 0.00 2.10 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 8.17 3.92 0.00 1.63 1.30 0.00 1.71 0.00 0.00 1.69 0.00 0.00 3.17 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.39 1.51 7.81 115 Y 7.97 3.96 0.00 2.96 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 0.00 116 G 9.07 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 0.00 117 S 7.32 4.47 0.00 3.83 3.86 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 0.00 118 G 8.27 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 0.00 119 V 7.51 4.79 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 0.78 0.00 0.00 0.96 0.00 0.00 120 D 8.47 4.83 0.00 2.95 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 0.00 121 K 8.68 4.03 0.00 1.91 2.05 0.00 1.57 0.00 0.00 1.74 0.00 0.00 3.02 0.00 0.00 3.16 0.00 0.00 0.00 0.00 1.46 1.49 7.81 122 D 8.23 4.69 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 8.21 4.26 0.00 2.84 2.89 0.00 0.00 7.08 7.25 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 0.00 124 L 8.13 4.38 0.00 1.93 1.51 0.91 1.05 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 0.00 125 R 8.39 4.35 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 8.26 4.11 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 0.72 0.00 0.00 0.46 0.00 0.00 127 E 8.99 4.07 0.00 2.09 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 0.00 2.57 2.41 0.00 128 G 8.10 4.23 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 0.00 0.00 0.00 129 F 7.91 4.59 0.00 2.97 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 0.00 130 G 8.28 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 0.00 131 L 7.49 4.54 0.00 1.58 1.24 0.75 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 0.00 0.00 0.00 0.00 132 P 0.00 4.82 0.00 1.78 2.10 0.00 2.66 0.00 0.00 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.49 1.30 0.00 133 F 7.10 4.80 0.00 3.08 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 0.00 134 N 9.38 4.57 0.00 2.79 2.90 0.00 0.00 7.36 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 8.95 4.28 0.00 1.76 1.73 0.77 -0.48 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 *137 L 7.57 4.25 0.00 1.77 1.47 0.65 0.76 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 8.08 4.85 0.00 3.06 3.06 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 0.00 139 D 8.41 4.64 0.00 2.65 2.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 140 G 6.26 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 0.00 0.00 0.00 141 V 7.11 3.60 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 0.36 0.00 0.00 0.91 0.00 0.00 142 E 8.43 3.68 0.00 1.77 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 1.76 2.14 0.00 143 V 8.07 3.81 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 1.00 0.00 0.00 1.06 0.00 0.00 144 F 8.79 4.69 0.00 3.42 3.02 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 0.00 145 D 8.68 5.10 0.00 2.78 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 0.00 146 S 7.80 4.39 0.00 4.02 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 7.50 3.19 0.00 2.74 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 0.00 148 E 8.11 4.09 0.00 2.11 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 2.44 2.52 0.00 149 S 8.11 4.07 0.00 4.18 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 0.00 150 A 7.45 2.58 1.15 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 0.00 0.00 151 F 7.98 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 8.13 3.77 0.00 1.95 1.79 0.00 1.73 0.00 0.00 1.57 0.00 0.00 2.91 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.41 1.65 7.81 153 Y 7.55 3.91 0.00 2.86 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 0.00 154 F 8.26 4.15 0.00 3.26 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 7.61 3.77 0.00 1.56 1.53 0.48 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 156 A 7.68 4.02 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 0.00 157 N 7.42 4.65 0.00 2.41 2.60 0.00 0.00 6.68 7.42 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 0.00 158 F 7.79 4.26 0.00 2.36 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 0.00 159 P 0.00 4.47 0.00 2.15 1.93 0.00 3.50 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 1.83 1.84 0.00 160 S 8.46 4.38 0.00 3.93 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 * Residues marked with a * may have inaccurate shift predictions.