NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -2 S 4.4863 8.3349 117.0990 57.5678 64.0691 173.4974 -1 N 4.3182 8.4952 121.3139 51.8604 39.0098 173.6525 0 A 4.0802 8.5809 126.2795 52.1316 20.2551 176.6620 0 A 4.0802 8.5809 126.2795 52.1316 20.2551 176.6620 3 T 4.8118 7.6075 103.2930 59.7107 71.7629 173.3547 4 N 4.7931 8.6489 121.2541 51.3161 39.4249 175.8106 5 L 3.9280 8.4379 117.4847 57.7525 41.5897 178.3729 6 I 4.0169 7.8298 109.1653 60.7985 37.9359 176.3892 7 G 3.8984 8.4320 109.6524 45.6685 0.0000 173.6772 8 L 4.4546 7.9334 119.6708 52.9734 43.2733 175.7518 9 D 4.7480 8.4548 119.8333 54.9406 42.4397 177.4274 10 T 3.8632 8.4777 123.6306 67.1540 68.6782 176.9378 11 T 3.8591 7.8926 117.0483 66.8800 68.5766 176.6746 12 Q 4.0490 8.7367 120.2103 58.9613 28.6005 178.9542 13 S 4.1523 8.2038 116.4021 61.5562 62.7680 176.4825 14 Q 3.9538 8.4138 122.6155 58.7773 28.8585 178.1312 15 K 3.9204 8.0949 120.8779 59.5093 32.2051 178.7592 16 L 3.9966 8.0566 119.0206 57.8090 41.4365 179.4554 17 A 4.0113 8.4029 121.0512 55.0707 18.3030 179.2932 18 N 4.2593 8.4831 115.0885 56.6011 38.6475 177.5062 19 A 4.0506 7.9716 121.7281 55.1056 18.3860 179.6468 20 L 4.0065 8.3403 117.9448 58.0753 41.6681 179.5450 21 N 4.4284 8.6260 116.8335 56.4123 38.5711 177.2595 22 N 4.4281 8.3474 118.0201 56.0032 38.4967 177.2062 23 L 4.1861 8.1823 121.9090 58.1627 42.2739 178.6583 24 L 3.9603 8.3627 120.3628 58.1809 41.9643 178.6515 25 A 3.8891 8.2188 120.5571 55.3403 18.3201 179.3691 26 N 4.1981 8.0879 114.4957 56.7231 38.6537 177.0575 27 Y 4.0316 8.2919 118.3317 61.3108 37.7283 179.1303 28 Q 3.8561 7.7900 117.5967 58.9554 28.8709 178.4929 29 V 3.6708 7.4068 117.9240 65.9020 31.7891 177.5316 30 F 4.4044 8.3536 120.4785 61.2373 39.0692 176.8803 31 Y 3.9495 8.2878 116.1804 58.6873 38.4856 177.3193 *33 N 4.1273 8.0949 117.3758 52.9686 40.7574 176.9960 34 T 2.9327 6.8728 114.6048 66.0019 68.2195 177.0800 35 R 2.8983 7.1755 120.5317 58.6118 29.7845 179.2247 36 G 3.4725 7.1085 104.8068 47.9436 0.0000 175.0055 37 Y 4.0557 7.2503 119.4338 60.8803 37.4730 178.1684 38 H 4.3666 7.7389 117.7802 59.3961 30.0627 176.9919 39 W 4.6273 7.8669 119.2128 59.3873 29.1192 177.4411 40 N 4.8501 8.4816 114.2403 52.0619 38.7419 174.9389 41 I 4.0103 7.1542 121.5726 61.5351 38.5779 174.7871 42 Q 4.6261 8.6830 125.0626 54.7837 32.8136 175.4097 43 G 3.8873 8.5095 105.4522 44.5075 0.0000 174.0586 44 K 4.1483 8.3361 116.4866 58.3716 32.0918 177.7635 45 E 4.3873 8.1422 117.9273 56.4755 30.0647 177.5809 46 F 3.9196 8.4866 122.8251 61.7261 39.3307 177.2176 47 F 4.2044 7.9416 116.3068 60.3848 38.7803 177.1557 48 E 3.8854 8.2125 118.4107 59.4726 29.5835 178.6572 49 L 3.4058 7.9803 118.8639 57.0230 41.5746 178.6075 50 H 3.9957 8.0136 118.5611 59.2594 29.6533 177.1644 51 A 3.8829 7.7578 122.1104 54.8407 18.2532 179.5037 52 K 3.6722 7.8980 118.3237 59.6303 32.1460 179.0480 53 F 4.4050 8.0366 118.4297 60.4984 38.7874 177.2279 54 E 2.5400 7.6982 118.7689 58.5601 29.3973 178.3295 55 E 3.7497 7.8785 119.2372 59.3479 29.6428 179.0065 56 I 3.7233 7.6733 119.8221 64.6115 37.2882 178.1504 57 Y 4.2645 8.0118 118.7082 60.0502 37.8381 178.3374 58 T 4.0373 7.7432 118.0393 66.7872 68.6857 176.3315 59 D 4.4100 8.0740 120.6629 57.3404 40.7499 178.8012 60 L 4.2153 8.2781 119.6074 57.8619 41.6348 179.3893 61 Q 3.7563 8.4239 119.5935 58.9638 29.0028 178.0715 62 L 3.9798 7.8169 119.6981 57.9502 41.6041 179.7991 63 K 3.9327 7.6528 119.1140 58.7177 31.8227 179.4640 64 I 3.4179 7.8228 120.4835 64.3106 36.9775 178.1238 65 D 4.2980 7.9928 119.5626 57.5235 40.7439 178.6292 66 E 3.9861 8.1218 119.6740 58.9491 29.6104 178.6383 67 L 3.9330 8.2981 120.6483 58.0669 42.2409 178.6993 68 A 4.0372 8.1166 120.8121 55.3286 18.2409 179.4828 69 E 3.9340 8.2500 117.0946 59.4286 29.5646 179.5456 70 R 3.8603 8.1203 118.8151 59.3791 30.1274 178.5832 71 I 3.7005 7.8037 119.5883 64.5196 37.1494 178.4073 72 L 4.2756 7.9344 120.9992 57.6534 41.1892 179.7871 73 T 3.9631 7.8593 114.9255 66.1142 68.3719 175.7160 74 L 4.3457 7.5025 118.4471 53.7777 42.0627 176.6718 75 S 3.6678 8.1193 113.5825 59.9703 60.4822 171.3056 76 A 4.7233 7.8011 120.8508 50.1394 22.0885 175.7214 77 R 4.7056 8.2931 119.8027 54.3685 31.5974 174.1867 78 P 4.9970 0.0000 0.0000 62.6494 30.3182 177.2507 *80 H 4.6515 8.8820 106.7018 54.6414 29.6304 173.4835 81 S 4.3706 6.7254 112.8517 56.6427 67.2232 173.2187 82 F 4.5926 8.5125 122.9427 61.2686 38.7662 178.1410 83 S 4.2632 8.2047 114.1581 61.5409 62.6500 176.8292 84 G 3.5182 7.8334 108.1085 48.0970 0.0000 175.3314 85 Y 4.4548 7.8810 119.6229 60.8757 37.6697 178.7546 86 L 4.1046 8.1531 119.0696 57.5827 41.7427 179.1658 87 K 4.0791 8.0200 118.7944 59.0581 32.2264 178.0695 88 A 4.3546 7.7582 118.8377 52.5277 19.6889 177.6200 89 A 4.1698 7.5084 120.0459 52.2277 19.2063 177.2627 90 Q 4.1712 8.5282 122.0955 58.1745 29.7927 176.9378 91 I 3.7236 7.4878 118.1618 61.2783 37.5651 175.8166 92 K 4.3488 8.2991 124.3340 55.1554 33.1339 176.6163 93 E 4.0570 8.6004 121.3175 56.8833 29.7685 176.1767 94 H 4.8586 9.3503 123.9906 54.6101 30.2348 172.6900 95 T 4.6254 8.1706 116.4589 60.5781 71.3736 173.1887 96 D 4.2416 8.5053 118.9606 55.4533 38.3139 174.3195 97 S 4.4460 7.4610 112.0384 57.4589 62.2655 173.3020 98 I 4.7589 8.5764 119.9874 59.4099 38.9247 174.5378 99 D 5.2597 7.4613 119.9863 51.1752 41.6901 176.9853 100 G 3.9558 9.0902 110.9929 48.2141 0.0000 174.7435 101 R 4.3072 8.3928 119.2945 58.9395 30.6519 177.6213 102 S 4.2614 8.4022 112.5302 61.6375 63.1819 176.6458 103 S 2.9758 7.7811 114.3093 58.5463 61.9047 175.6336 *105 Q 4.2840 8.2263 124.3520 56.1060 30.7082 177.3071 106 G 3.9049 8.0539 105.8812 47.1783 0.0000 175.6260 107 L 4.3493 8.0522 121.3581 57.6195 41.7633 179.5621 108 V 3.7884 8.0002 117.6495 66.4755 31.2172 177.6645 109 D 4.4931 8.5763 118.8343 57.1456 40.6365 179.0906 110 G 2.9053 8.2913 106.3617 47.6748 0.0000 175.8798 111 F 4.0917 8.2094 120.9697 60.1490 38.8375 177.9747 112 S 4.2109 8.1576 114.9859 61.4635 62.4992 176.8025 113 I 3.6039 7.3438 122.3618 64.2581 36.8002 178.2889 114 L 3.8646 7.6035 119.6964 57.8738 41.4177 179.6549 115 L 4.0553 8.2983 119.1008 58.0517 41.6768 179.0453 116 H 4.1039 8.2076 118.0710 59.5576 29.8097 177.3958 117 Q 4.0822 8.3874 119.9210 59.0416 28.4732 178.6988 118 Q 4.0871 8.6098 119.6118 59.0093 28.7043 178.9846 119 R 3.9793 8.2806 119.2816 59.2331 30.0772 178.8678 120 D 4.3299 8.0456 118.5346 57.3827 40.7723 178.8703 121 I 3.7129 7.9397 120.3729 64.1786 37.1264 178.0206 122 L 3.9113 8.2617 121.6309 58.2623 41.9309 178.7179 123 E 3.9096 8.3194 119.0565 59.1717 29.7593 178.5037 124 L 3.9263 8.0369 120.1058 58.1751 42.1889 178.7692 125 A 4.1869 8.4796 121.2917 55.1379 18.1489 179.8423 126 G 3.5727 8.2506 104.2460 47.9857 0.0000 175.7937 127 E 4.0616 8.0165 119.7593 58.3447 29.4947 178.4176 128 T 4.5663 7.2510 105.7049 60.5965 69.3741 174.4011 129 G 3.8092 7.6657 109.0918 47.4108 0.0000 175.3173 130 D 4.5814 7.9109 121.1966 52.9452 39.2463 175.5180 131 E 4.0076 8.3261 125.4404 58.5164 29.9604 177.9524 132 G 3.5994 8.0305 105.4661 48.0904 0.0000 175.7139 133 T 3.8743 8.0042 117.1237 66.3179 68.5783 176.6872 134 S 4.2306 8.0348 115.9910 61.7325 63.2388 176.4195 135 A 4.1562 8.2498 123.5392 54.8599 18.0598 179.9711 136 L 3.5316 7.3384 115.7368 55.7792 41.8801 178.6222 *138 S 4.3600 7.9978 113.1594 57.9991 64.4489 175.3697 139 D 4.4533 8.0378 119.8242 57.8108 40.4134 178.5404 140 Y 4.4089 8.1272 117.0711 61.1920 37.7678 178.7415 141 I 3.9216 7.8998 120.5159 64.4259 36.9682 178.5718 142 R 3.9727 8.2036 117.0055 59.3316 29.2902 178.7672 143 E 4.0075 8.2260 118.9668 59.2856 29.4501 179.1982 144 Q 3.8927 8.3164 117.7864 58.2094 28.8753 178.2699 145 E 3.9831 8.5006 120.3902 59.2194 29.2852 179.1410 146 K 4.1540 7.5472 117.9424 59.5932 32.3803 178.2527 147 L 3.9531 7.5939 119.2793 58.0503 42.2572 178.6628 148 V 3.7430 8.0456 118.6709 65.5786 31.3537 177.7432 149 W 4.3115 8.0899 124.6374 58.7835 30.6826 177.0858 *151 L 4.1943 7.7768 118.3108 54.7213 42.9444 178.9511 152 N 4.4538 8.1999 114.2033 56.0436 38.7247 177.0889 153 A 4.1593 8.0980 122.4839 54.9695 18.2761 179.4198 154 W 4.0290 8.1067 125.0813 60.5049 30.9110 177.3451 155 L 4.3971 7.8107 115.9859 55.8382 41.3761 177.1087 156 K 4.1705 7.6543 123.2303 56.6237 31.9777 176.6689 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 -2 S 8.33 4.49 0.00 3.65 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -1 N 8.50 4.32 0.00 2.79 2.78 0.00 0.00 6.94 6.46 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 A 8.58 4.08 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 0 A 8.58 4.08 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 3 T 7.61 4.81 4.31 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 1.21 0.00 0.00 4 N 8.65 4.79 0.00 2.94 3.02 0.00 0.00 7.17 6.45 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 5 L 8.44 3.93 0.00 1.65 1.78 0.92 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 0.00 0.00 0.00 0.00 0.00 0.00 6 I 7.83 4.02 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 1.40 0.60 0.94 0.00 0.00 7 G 8.43 3.90 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 0.00 0.00 0.00 8 L 7.93 4.45 0.00 1.73 1.58 0.91 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 9 D 8.45 4.75 0.00 2.78 2.65 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 0.00 0.00 0.00 10 T 8.48 3.86 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 11 T 7.89 3.86 4.40 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 1.21 0.00 0.00 12 Q 8.74 4.05 0.00 2.08 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.81 0.00 0.00 0.00 0.00 0.00 2.38 2.50 0.00 13 S 8.20 4.15 0.00 4.04 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 14 Q 8.41 3.95 0.00 2.15 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.81 0.00 0.00 0.00 0.00 0.00 2.36 2.41 0.00 15 K 8.09 3.92 0.00 1.89 1.97 0.00 1.70 0.00 0.00 1.65 0.00 0.00 2.94 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.44 1.49 7.81 16 L 8.06 4.00 0.00 1.86 1.70 0.92 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 17 A 8.40 4.01 1.39 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 0.00 0.00 0.00 0.00 0.00 0.00 18 N 8.48 4.26 0.00 2.95 2.91 0.00 0.00 6.90 8.30 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 19 A 7.97 4.05 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 20 L 8.34 4.01 0.00 1.86 1.76 0.92 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 21 N 8.63 4.43 0.00 3.05 2.93 0.00 0.00 7.02 6.77 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 N 8.35 4.43 0.00 2.94 2.90 0.00 0.00 6.64 6.62 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 23 L 8.18 4.19 0.00 1.96 2.00 1.18 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 0.00 0.00 0.00 0.00 0.00 0.00 24 L 8.36 3.96 0.00 1.90 1.94 0.85 1.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 25 A 8.22 3.89 1.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.09 4.20 0.00 2.96 2.70 0.00 0.00 7.06 7.11 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 27 Y 8.29 4.03 0.00 3.14 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 28 Q 7.79 3.86 0.00 1.48 1.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.11 6.96 0.00 0.00 0.00 0.00 0.00 2.09 1.16 0.00 29 V 7.41 3.67 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 0.83 0.00 0.00 0.94 0.00 0.00 30 F 8.35 4.40 0.00 2.91 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 31 Y 8.29 3.95 0.00 3.06 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 *33 N 8.09 4.13 0.00 2.49 2.10 0.00 0.00 7.04 7.05 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 34 T 6.87 2.93 3.80 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 1.06 0.00 0.00 35 R 7.18 2.90 0.00 0.73 0.66 0.00 2.21 0.00 0.00 2.25 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.50 0.00 36 G 7.11 3.47 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 37 Y 7.25 4.06 0.00 2.04 1.43 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 38 H 7.74 4.37 0.00 3.16 3.38 0.00 5.95 0.00 0.00 0.00 0.00 7.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 W 7.87 4.63 0.00 3.42 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 40 N 8.48 4.85 0.00 3.02 2.91 0.00 0.00 6.65 6.88 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 41 I 7.15 4.01 2.24 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 1.33 0.72 0.89 0.00 0.00 42 Q 8.68 4.63 0.00 2.09 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 5.11 0.00 0.00 0.00 0.00 0.00 2.31 2.54 0.00 43 G 8.51 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 44 K 8.34 4.15 0.00 1.80 1.93 0.00 1.77 0.00 0.00 1.74 0.00 0.00 2.83 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.48 1.48 7.81 45 E 8.14 4.39 0.00 2.16 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 2.73 2.50 0.00 46 F 8.49 3.92 0.00 3.12 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 47 F 7.94 4.20 0.00 3.18 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 48 E 8.21 3.89 0.00 2.08 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 2.28 2.38 0.00 49 L 7.98 3.41 0.00 1.48 0.71 0.70 0.38 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 50 H 8.01 4.00 0.00 2.43 3.07 0.00 5.78 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 51 A 7.76 3.88 1.33 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 0.00 0.00 52 K 7.90 3.67 0.00 1.66 1.23 0.00 1.35 0.00 0.00 1.48 0.00 0.00 2.86 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.03 1.17 7.81 53 F 8.04 4.40 0.00 3.03 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 54 E 7.70 2.54 0.00 1.48 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 0.00 1.88 1.71 0.00 55 E 7.88 3.75 0.00 1.94 2.01 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 2.23 2.28 0.00 56 I 7.67 3.72 2.04 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.70 1.04 0.00 0.00 57 Y 8.01 4.26 0.00 2.67 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 58 T 7.74 4.04 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 1.22 0.00 0.00 59 D 8.07 4.41 0.00 2.92 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 60 L 8.28 4.22 0.00 2.16 1.98 0.72 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 61 Q 8.42 3.76 0.00 2.26 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.78 0.00 0.00 0.00 0.00 0.00 2.33 2.34 0.00 62 L 7.82 3.98 0.00 1.93 1.71 0.93 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 63 K 7.65 3.93 0.00 1.67 0.91 0.00 1.58 0.00 0.00 0.78 0.00 0.00 2.84 0.00 0.00 2.73 0.00 0.00 0.00 0.00 0.80 1.25 7.81 64 I 7.82 3.42 1.85 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.54 0.78 0.00 0.00 65 D 7.99 4.30 0.00 2.86 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 66 E 8.12 3.99 0.00 2.12 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 2.33 2.34 0.00 67 L 8.30 3.93 0.00 1.93 1.79 0.96 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 68 A 8.12 4.04 1.39 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 0.00 0.00 0.00 0.00 0.00 0.00 69 E 8.25 3.93 0.00 2.21 2.01 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 2.32 2.54 0.00 70 R 8.12 3.86 0.00 2.01 2.05 0.00 3.12 0.00 0.00 3.12 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.69 0.00 71 I 7.80 3.70 2.06 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 1.54 0.53 1.00 0.00 0.00 72 L 7.93 4.28 0.00 1.87 1.71 0.95 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 73 T 7.86 3.96 4.43 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 1.20 0.00 0.00 74 L 7.50 4.35 0.00 1.79 1.69 0.92 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 75 S 8.12 3.67 0.00 4.02 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 76 A 7.80 4.72 1.33 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 0.00 0.00 77 R 8.29 4.71 0.00 1.79 1.87 0.00 3.26 0.00 0.00 3.29 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.64 0.00 78 P 0.00 5.00 0.00 2.28 1.48 0.00 3.84 0.00 0.00 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.95 0.00 *80 H 8.88 4.65 0.00 3.25 3.48 0.00 5.29 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 81 S 6.73 4.37 0.00 3.82 3.69 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 82 F 8.51 4.59 0.00 3.03 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 83 S 8.20 4.26 0.00 3.83 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 84 G 7.83 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 85 Y 7.88 4.45 0.00 3.21 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 86 L 8.15 4.10 0.00 1.81 1.77 0.95 0.97 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 87 K 8.02 4.08 0.00 1.90 2.02 0.00 1.79 0.00 0.00 1.71 0.00 0.00 3.04 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.47 1.47 7.81 88 A 7.76 4.35 1.47 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 89 A 7.51 4.17 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 90 Q 8.53 4.17 0.00 2.00 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.85 0.00 0.00 0.00 0.00 0.00 2.26 2.34 0.00 91 I 7.49 3.72 1.78 0.00 0.00 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.47 0.88 0.00 0.00 92 K 8.30 4.35 0.00 1.72 1.72 0.00 1.73 0.00 0.00 1.69 0.00 0.00 2.95 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.40 1.43 7.81 93 E 8.60 4.06 0.00 1.94 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.27 2.28 0.00 94 H 9.35 4.86 0.00 3.06 3.17 0.00 5.71 0.00 0.00 0.00 0.00 7.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 T 8.17 4.63 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 1.20 0.00 0.00 96 D 8.51 4.24 0.00 2.86 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 97 S 7.46 4.45 0.00 3.54 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 I 8.58 4.76 1.97 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 1.49 1.04 0.00 0.00 99 D 7.46 5.26 0.00 2.84 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 0.00 100 G 9.09 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 0.00 0.00 0.00 101 R 8.39 4.31 0.00 1.98 2.21 0.00 3.30 0.00 0.00 3.33 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.78 0.00 102 S 8.40 4.26 0.00 4.08 4.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 S 7.78 2.98 0.00 3.66 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 *105 Q 8.23 4.28 0.00 2.28 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.05 6.87 0.00 0.00 0.00 0.00 0.00 2.35 2.61 0.00 106 G 8.05 3.90 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 0.00 0.00 0.00 107 L 8.05 4.35 0.00 1.88 2.09 1.16 0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 108 V 8.00 3.79 2.30 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 1.14 0.00 0.00 1.02 0.00 0.00 109 D 8.58 4.49 0.00 2.87 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 0.00 110 G 8.29 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 0.00 0.00 0.00 111 F 8.21 4.09 0.00 3.20 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 0.00 112 S 8.16 4.21 0.00 4.03 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 0.00 113 I 7.34 3.60 1.80 0.00 0.00 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.48 0.79 0.00 0.00 114 L 7.60 3.86 0.00 1.75 1.60 0.06 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.00 0.00 0.00 0.00 0.00 0.00 115 L 8.30 4.06 0.00 1.92 1.77 0.98 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 116 H 8.21 4.10 0.00 3.35 3.43 0.00 5.59 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 117 Q 8.39 4.08 0.00 2.39 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 6.58 0.00 0.00 0.00 0.00 0.00 2.42 2.42 0.00 118 Q 8.61 4.09 0.00 2.35 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.81 0.00 0.00 0.00 0.00 0.00 2.59 2.63 0.00 119 R 8.28 3.98 0.00 1.98 1.96 0.00 3.13 0.00 0.00 3.17 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.85 0.00 120 D 8.05 4.33 0.00 2.90 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 0.00 121 I 7.94 3.71 1.89 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.82 0.91 0.00 0.00 122 L 8.26 3.91 0.00 1.81 1.86 0.93 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 123 E 8.32 3.91 0.00 2.18 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 2.30 2.31 0.00 124 L 8.04 3.93 0.00 1.81 1.80 0.92 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 125 A 8.48 4.19 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 0.00 126 G 8.25 3.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.02 4.06 0.00 2.17 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 2.34 2.48 0.00 128 T 7.25 4.57 4.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 129 G 7.67 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 0.00 130 D 7.91 4.58 0.00 2.73 2.57 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.33 4.01 0.00 2.11 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 0.00 2.36 2.42 0.00 132 G 8.03 3.60 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 0.00 0.00 0.00 133 T 8.00 3.87 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 1.18 0.00 0.00 134 S 8.03 4.23 0.00 3.96 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 0.00 135 A 8.25 4.16 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 0.00 136 L 7.34 3.53 0.00 1.65 1.55 0.69 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.44 0.00 0.00 0.00 0.00 0.00 0.00 *138 S 8.00 4.36 0.00 3.91 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 0.00 139 D 8.04 4.45 0.00 2.98 2.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 140 Y 8.13 4.41 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 0.00 141 I 7.90 3.92 1.93 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 1.77 0.83 0.97 0.00 0.00 142 R 8.20 3.97 0.00 2.08 2.22 0.00 2.81 0.00 0.00 3.21 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.71 0.00 143 E 8.23 4.01 0.00 2.14 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 2.37 2.54 0.00 144 Q 8.32 3.89 0.00 2.26 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.80 0.00 0.00 0.00 0.00 0.00 2.25 2.49 0.00 145 E 8.50 3.98 0.00 2.03 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 2.37 2.52 0.00 146 K 7.55 4.15 0.00 1.85 2.09 0.00 1.92 0.00 0.00 1.72 0.00 0.00 3.13 0.00 0.00 3.31 0.00 0.00 0.00 0.00 1.73 1.80 7.81 147 L 7.59 3.95 0.00 1.47 1.41 0.79 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.00 0.00 0.00 0.00 0.00 0.00 148 V 8.05 3.74 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 0.00 0.00 0.98 0.00 0.00 149 W 8.09 4.31 0.00 3.45 3.40 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 *151 L 7.78 4.19 0.00 1.78 1.76 1.08 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 152 N 8.20 4.45 0.00 3.02 2.96 0.00 0.00 7.07 6.93 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 0.00 153 A 8.10 4.16 1.19 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 0.00 0.00 154 W 8.11 4.03 0.00 3.16 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 0.00 155 L 7.81 4.40 0.00 1.96 1.82 1.06 1.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 0.00 0.00 0.00 0.00 0.00 0.00 156 K 7.65 4.17 0.00 1.93 1.72 0.00 1.77 0.00 0.00 1.77 0.00 0.00 3.07 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.51 1.60 7.81 * Residues marked with a * may have inaccurate shift predictions.