NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.6703 8.5298 119.6710 55.6569 33.2401 174.4606 2 N 4.4897 7.2357 120.1370 49.5051 41.6071 173.5364 3 I 3.4993 9.0710 120.6241 64.3786 38.1822 178.7726 4 F 3.9343 8.2351 118.3790 60.6090 38.7878 177.5963 5 E 4.0349 8.3777 117.7701 59.2707 29.2410 178.9730 6 M 3.6388 7.9220 118.5710 58.6915 32.3205 178.4455 7 L 3.9944 8.0822 119.2402 57.5398 41.6881 179.4773 8 R 3.8286 8.1141 118.9654 59.1625 29.7260 178.7304 9 I 3.7115 7.5093 118.8874 64.6412 37.2854 177.9038 10 D 4.5690 8.0272 118.2714 56.8367 40.7167 177.8173 11 E 4.4855 8.6221 117.9544 56.0051 30.8538 177.1780 12 G 3.7511 8.5509 107.4732 44.4138 0.0000 171.4662 13 L 4.8099 8.0178 119.3693 53.4174 44.4646 175.7275 14 R 4.6476 8.7934 124.8755 54.5347 33.4974 175.9918 15 L 4.6153 8.7422 122.0383 54.8228 42.9797 175.7955 16 K 5.1302 7.8221 119.7980 54.0081 35.3098 175.6445 17 I 4.1447 8.1129 126.5401 62.5711 37.8365 174.7225 18 Y 5.0623 9.2702 123.7139 55.6234 42.2889 173.5058 19 K 4.9515 8.7175 118.5598 54.7382 34.1881 177.3276 20 D 4.8946 8.7372 124.9542 52.7399 41.0991 176.8300 21 T 3.9157 8.4850 108.0920 64.6838 68.7160 174.7370 22 E 3.9694 8.2102 119.2356 56.2555 29.8982 176.8183 23 G 3.6395 7.9157 107.2398 45.4498 0.0000 172.6852 24 Y 4.6819 7.7308 117.3059 56.1491 40.1904 174.8935 25 Y 4.7682 7.7125 121.6166 58.8177 39.1069 175.4400 26 T 5.0693 8.9285 119.7255 62.5496 73.8973 172.3265 27 I 4.7122 8.4983 121.4302 60.2993 42.0936 176.0534 28 G 3.9974 9.8601 115.4827 47.2212 0.0000 176.8009 29 I 4.7772 7.7501 118.6590 59.1781 35.2995 175.1250 30 G 4.0181 8.3903 107.5223 46.4987 0.0000 171.4371 31 H 4.3651 8.2029 120.9602 54.1876 28.9086 174.2055 32 L 4.1582 8.0700 129.4744 55.2558 42.4807 176.4321 33 L 4.3212 8.7764 126.9286 56.8401 42.1847 176.8208 34 T 4.4237 7.2477 109.8355 61.2145 69.8675 173.7588 35 K 3.5869 8.3261 124.8253 57.7304 32.7002 177.8085 36 S 4.2703 7.4956 112.9877 57.9642 62.6017 172.2470 37 P 4.5917 0.0000 0.0000 63.5302 32.1499 176.2533 38 S 4.5705 8.2086 115.6808 57.4393 63.6044 174.2872 39 L 3.2894 8.4593 130.6041 57.6665 41.9396 178.6193 40 N 4.2341 8.0264 116.1515 56.1944 38.5992 176.8338 41 A 3.9773 7.9310 121.4257 55.1536 18.3902 179.3856 42 A 3.9134 7.7050 118.9495 55.2640 18.3553 180.0646 43 K 3.9007 8.3374 117.4823 59.4618 32.0494 179.6275 44 S 4.0464 8.1470 113.5091 61.3231 62.2791 175.9125 45 E 3.9462 8.2352 121.3277 59.3192 29.1881 179.0254 46 L 3.9316 8.2390 120.5711 58.4757 41.8616 178.8426 47 D 5.0049 8.2280 120.1478 56.7574 40.4741 178.6930 48 K 3.9618 7.9893 119.0790 59.5744 32.3416 178.4176 49 A 4.1301 7.9576 119.6892 55.1632 18.3414 179.2348 50 I 3.9791 7.8496 117.5045 61.9035 37.6876 176.6801 51 G 3.7749 10.4022 107.6525 45.9123 0.0000 172.9526 52 R 4.2423 7.2347 112.1782 55.0255 31.4996 173.2113 53 N 4.7809 8.7735 118.2889 53.6082 38.2044 174.4659 54 T 4.1409 9.6973 117.8558 61.6121 69.8258 174.8551 55 N 3.7837 8.6325 118.5107 54.6775 37.1702 174.1362 56 G 3.9615 8.3345 101.2839 45.6852 0.0000 173.3607 57 V 4.9974 7.5358 117.8351 60.7655 34.3317 174.5550 58 I 4.9379 8.7753 120.5156 59.3763 41.1104 174.3768 59 T 4.4507 8.8909 112.7483 60.1335 70.8207 176.0502 60 K 3.9247 8.6342 122.3856 59.7802 32.1476 178.5422 61 D 4.3642 8.0306 118.7866 57.3562 40.8186 178.4119 62 E 3.9931 8.3254 118.9951 59.1693 29.4262 179.1404 63 A 4.0379 8.2747 121.0316 55.4444 18.5292 179.6321 64 E 4.1650 8.5105 117.0376 59.1379 29.4271 179.6617 65 K 3.9646 8.1650 119.9417 59.5377 32.2821 178.6676 66 L 4.0254 7.9438 119.2889 57.8648 41.4830 179.2121 67 F 4.7780 8.5662 120.3968 61.8187 39.3531 176.8522 68 N 4.4806 8.4753 115.8469 56.5072 38.1273 177.3306 69 Q 4.0419 8.0013 118.1169 59.2648 29.1274 178.4627 70 D 4.5778 8.6229 120.1102 57.3374 40.7791 179.0939 71 V 3.6362 8.2936 119.1308 66.0453 31.5345 177.6094 72 D 4.1379 8.1244 117.6231 57.0929 41.0282 177.6754 *74 A 4.2783 7.7749 121.0156 52.1829 20.7833 178.5872 75 V 3.5889 8.0302 115.1004 66.1890 31.3051 178.1543 76 R 3.9040 8.1636 117.7960 59.1555 29.9930 178.5583 77 G 3.6697 8.0069 105.5733 47.9971 0.0000 175.7609 78 I 3.7710 7.8827 123.0882 63.7128 36.9673 177.9487 79 L 4.2728 7.8036 118.5485 56.1888 41.2125 178.1673 80 R 4.4433 7.8057 117.7047 55.2174 30.6280 175.5885 81 N 4.1939 7.5648 117.6700 53.5927 39.1388 174.8749 82 A 4.3954 8.2910 118.7766 53.7995 19.6622 179.0303 83 K 4.1334 8.0484 115.8962 58.5303 32.6153 178.2833 84 L 4.4993 7.7123 117.9349 55.7408 42.5979 178.3285 85 K 4.2450 7.6925 121.1409 58.6445 31.8457 177.0310 86 P 4.3038 0.0000 0.0000 65.2286 31.6350 178.6846 87 V 3.7279 7.6145 116.8132 66.2150 31.7241 177.1810 88 Y 3.6294 8.1886 119.3306 60.8036 38.3332 177.9473 89 D 4.6048 8.5540 118.8434 56.7334 41.1246 177.6257 90 S 4.3422 7.7301 112.6402 59.8398 63.5462 174.6368 91 L 4.4179 7.4277 121.1980 53.7910 42.4646 176.6277 92 D 4.6399 8.2715 120.8872 52.5925 41.5914 177.1717 93 A 3.9358 8.3301 121.2846 55.3302 18.6020 179.7654 94 V 3.2078 7.5083 116.0443 66.1018 31.7762 178.4317 95 R 3.6422 7.8087 117.5737 59.0315 29.7991 179.2192 96 R 3.5705 7.9423 117.8940 58.9512 29.9520 178.8701 97 A 3.9838 7.6527 119.9337 55.1009 18.3874 179.5091 98 A 3.6552 7.4815 118.7520 54.9689 18.2249 179.5047 99 L 4.1710 7.7039 118.7503 58.3439 42.1384 179.1673 100 I 3.7717 7.9017 119.8803 64.2826 36.9530 177.7719 101 N 4.2907 8.0602 117.7301 57.0411 38.7262 176.6180 102 M 3.9528 7.9703 119.9136 58.6180 31.9857 179.0808 103 V 3.5577 7.8153 118.2054 65.7326 31.4399 177.7117 104 F 4.0688 8.7360 120.2453 61.4664 39.3185 176.6481 105 Q 4.3520 8.5679 118.4387 58.3918 28.8353 176.8031 106 M 4.6520 8.3411 115.5561 53.2747 31.9842 175.8186 107 G 3.8412 8.0128 111.2987 44.9237 0.0000 174.4620 108 E 3.8960 8.7785 119.1864 59.7799 29.1594 179.0200 109 T 3.9983 8.0279 107.6261 64.8916 68.3825 175.8871 110 G 3.8619 7.7872 109.0274 46.7797 0.0000 175.7054 111 V 3.8388 8.1399 120.0388 64.3045 31.0459 177.7173 112 A 4.1703 7.9665 120.7095 55.5988 18.0782 179.3118 113 G 3.7891 7.5157 100.5536 46.7167 0.0000 174.2703 114 F 4.6732 8.1385 117.9305 57.4988 39.2168 177.5459 115 T 3.9019 7.3519 118.6066 67.3185 68.3826 175.8950 116 N 4.3428 8.0831 117.3731 56.4312 38.5624 177.6178 117 S 4.1857 8.0588 116.1456 61.4259 62.9879 176.4753 118 L 3.8976 8.4924 122.1550 57.7234 41.3528 179.4516 119 R 3.8567 8.1402 118.6565 59.8573 30.1477 178.5289 120 M 3.9926 7.8408 118.0660 58.2230 31.8548 178.8415 121 L 3.9503 8.0205 119.4932 57.7528 41.6027 179.0537 122 Q 4.0382 8.1929 118.8818 59.1140 28.9595 177.7057 123 Q 4.1406 7.7268 116.0057 54.7680 29.0219 175.6925 124 K 2.0000 7.4038 118.6348 57.2031 30.3739 177.6235 125 R 4.1269 6.6518 117.9614 54.0575 27.2898 176.1135 126 W 4.6197 7.4726 123.1617 60.1465 29.7062 177.5978 127 D 4.4465 8.2434 118.1582 57.3896 40.3182 178.6344 128 E 3.9643 8.1614 118.5084 59.1979 29.4977 178.9209 129 A 3.9697 8.5862 121.0258 55.2238 18.2515 179.4322 130 A 3.8984 8.1438 118.2415 55.3893 18.6177 179.8047 131 V 3.6376 7.8640 116.7064 66.0975 31.6445 177.8346 132 N 4.3124 8.1568 116.8304 56.7480 38.6084 176.7480 133 L 4.3786 8.6415 119.9511 57.8944 41.8013 179.0078 134 A 3.7790 7.5892 119.0571 53.1857 19.6533 178.3798 135 K 4.3146 7.6001 119.1928 54.2406 30.9461 176.5865 136 S 4.6868 7.4737 115.1594 55.9513 67.3950 175.5043 137 R 3.9857 8.6922 123.0808 59.3373 29.8542 178.2537 138 W 4.6408 8.7141 127.8745 61.1481 30.4111 177.1832 139 Y 3.6207 8.4709 119.0139 60.7719 38.0889 177.5560 140 N 4.3440 8.0871 115.7802 56.2130 38.6564 177.2041 141 Q 4.2713 8.5100 119.4300 57.6174 30.6510 176.7547 142 T 4.5539 7.7641 109.7429 58.3252 68.6963 172.3833 143 P 3.7936 0.0000 0.0000 66.0319 31.6097 178.4849 144 N 4.1883 7.7873 115.8102 55.7484 38.5658 177.2704 145 R 3.8249 7.7494 119.3716 59.3700 30.3195 177.9578 146 A 3.1858 7.4787 120.4879 55.0069 18.0914 179.7063 147 K 3.9279 7.8495 116.5958 59.6636 32.1219 179.6973 148 R 3.7487 7.5583 118.2734 59.2141 29.9715 179.3091 149 V 3.6703 7.9347 117.8614 66.2051 31.6292 178.1314 150 I 4.1033 8.6171 119.8998 64.8796 36.8558 178.6080 151 T 3.9516 8.6369 116.9459 66.7745 68.1195 176.9313 152 T 3.6974 7.8614 117.8100 66.6675 68.2341 176.8083 153 F 4.1554 7.9152 118.5180 60.3076 38.9638 177.5433 154 R 4.1136 8.1089 118.0797 59.3769 30.0437 178.0079 155 T 4.1714 8.0159 108.1280 61.3481 69.3971 175.6366 156 G 3.5049 7.7736 108.4542 45.9563 0.0000 172.5726 157 T 4.4028 7.2934 108.5066 59.3142 71.8144 173.4125 158 W 4.8620 8.3113 117.8830 56.8032 29.2832 178.1446 159 D 4.4444 8.1588 121.8468 57.6565 40.3358 179.0800 160 A 4.0193 8.0847 120.0101 54.4513 18.4851 177.3463 161 Y 4.4145 8.1038 111.5724 57.9015 38.8434 176.0333 162 K 4.2486 7.7278 124.5586 56.4340 32.3574 175.9952 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 1 M 8.53 4.67 0.00 0.63 1.48 0.00 0.00 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.81 0.00 2 N 7.24 4.49 0.00 3.03 2.77 0.00 0.00 5.67 6.71 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 3 I 9.07 3.50 1.77 0.00 0.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 1.01 0.39 0.00 0.00 4 F 8.24 3.93 0.00 3.24 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 5 E 8.38 4.03 0.00 1.93 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 2.35 2.31 0.00 6 M 7.92 3.64 0.00 2.00 1.71 0.00 0.00 0.00 0.00 0.00 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 2.11 0.00 7 L 8.08 3.99 0.00 1.87 1.51 0.24 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 8 R 8.11 3.83 0.00 2.08 2.21 0.00 3.05 0.00 0.00 3.12 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.71 0.00 9 I 7.51 3.71 2.19 0.00 0.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.69 1.06 0.00 0.00 10 D 8.03 4.57 0.00 2.75 2.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 E 8.62 4.49 0.00 1.93 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 0.00 2.39 2.54 0.00 12 G 8.55 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 0.00 0.00 0.00 13 L 8.02 4.81 0.00 1.46 1.46 0.88 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.00 0.00 0.00 0.00 0.00 0.00 14 R 8.79 4.65 0.00 1.56 1.67 0.00 2.65 0.00 0.00 2.25 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 1.16 0.00 15 L 8.74 4.62 0.00 1.62 1.91 0.96 0.80 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 16 K 7.82 5.13 0.00 1.73 1.69 0.00 1.71 0.00 0.00 1.73 0.00 0.00 3.08 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.35 1.57 7.81 17 I 8.11 4.14 1.88 0.00 0.00 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.81 0.90 0.00 0.00 18 Y 9.27 5.06 0.00 2.98 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 19 K 8.72 4.95 0.00 1.65 1.65 0.00 1.59 0.00 0.00 1.58 0.00 0.00 2.71 0.00 0.00 3.04 0.00 0.00 0.00 0.00 0.87 1.34 7.81 20 D 8.74 4.89 0.00 2.91 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 21 T 8.49 3.92 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 1.25 0.00 0.00 22 E 8.21 3.97 0.00 1.36 1.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.28 2.34 0.00 23 G 7.92 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 Y 7.73 4.68 0.00 2.85 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 25 Y 7.71 4.77 0.00 3.14 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 26 T 8.93 5.07 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 1.14 0.00 0.00 27 I 8.50 4.71 1.91 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 1.24 1.43 0.97 0.00 0.00 28 G 9.86 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 29 I 7.75 4.78 1.10 0.00 0.00 0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 1.44 0.17 0.00 0.00 30 G 8.39 4.02 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 0.00 31 H 8.20 4.37 0.00 3.37 3.47 0.00 5.79 0.00 0.00 0.00 0.00 6.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 L 8.07 4.16 0.00 1.56 1.43 1.02 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 33 L 8.78 4.32 0.00 1.87 1.72 0.93 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 34 T 7.25 4.42 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 1.36 0.00 0.00 35 K 8.33 3.59 0.00 1.52 1.26 0.00 1.40 0.00 0.00 0.61 0.00 0.00 2.49 0.00 0.00 2.61 0.00 0.00 0.00 0.00 0.80 1.09 7.81 36 S 7.50 4.27 0.00 3.86 3.82 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 37 P 0.00 4.59 0.00 2.29 2.20 0.00 3.86 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 1.99 0.00 38 S 8.21 4.57 0.00 3.96 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 39 L 8.46 3.29 0.00 1.56 1.53 0.47 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 40 N 8.03 4.23 0.00 2.75 2.82 0.00 0.00 7.04 7.19 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 41 A 7.93 3.98 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 42 A 7.70 3.91 1.07 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 0.00 0.00 43 K 8.34 3.90 0.00 1.83 1.83 0.00 1.59 0.00 0.00 1.52 0.00 0.00 2.85 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.40 1.42 7.81 44 S 8.15 4.05 0.00 3.88 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 45 E 8.24 3.95 0.00 2.22 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 2.49 2.65 0.00 46 L 8.24 3.93 0.00 1.71 1.82 0.93 1.14 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 47 D 8.23 5.00 0.00 2.71 2.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 K 7.99 3.96 0.00 1.80 2.09 0.00 1.80 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.46 1.46 7.81 49 A 7.96 4.13 1.35 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 0.00 0.00 50 I 7.85 3.98 1.96 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 1.59 0.86 0.91 0.00 0.00 51 G 10.40 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 R 7.23 4.24 0.00 1.94 1.98 0.00 2.96 0.00 0.00 3.26 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.50 0.00 53 N 8.77 4.78 0.00 2.70 2.79 0.00 0.00 6.98 7.70 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 54 T 9.70 4.14 4.42 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 1.28 0.00 0.00 55 N 8.63 3.78 0.00 2.85 2.94 0.00 0.00 6.94 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 56 G 8.33 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 57 V 7.54 5.00 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 0.89 0.00 0.00 1.02 0.00 0.00 58 I 8.78 4.94 2.04 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 1.46 0.88 0.93 0.00 0.00 59 T 8.89 4.45 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 60 K 8.63 3.92 0.00 1.85 1.85 0.00 1.72 0.00 0.00 1.82 0.00 0.00 2.93 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.52 1.55 7.81 61 D 8.03 4.36 0.00 2.73 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 62 E 8.33 3.99 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 2.34 2.34 0.00 63 A 8.27 4.04 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 64 E 8.51 4.17 0.00 2.16 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 2.49 2.41 0.00 65 K 8.16 3.96 0.00 1.98 1.96 0.00 1.66 0.00 0.00 1.66 0.00 0.00 2.95 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.47 1.50 7.81 66 L 7.94 4.03 0.00 1.99 1.74 0.81 0.92 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 67 F 8.57 4.78 0.00 3.26 3.44 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 68 N 8.48 4.48 0.00 3.01 2.89 0.00 0.00 7.10 6.68 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 69 Q 8.00 4.04 0.00 2.30 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.96 0.00 0.00 0.00 0.00 0.00 2.44 2.58 0.00 70 D 8.62 4.58 0.00 3.21 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 71 V 8.29 3.64 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 0.64 0.00 0.00 0.31 0.00 0.00 72 D 8.12 4.14 0.00 3.03 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 *74 A 7.77 4.28 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 75 V 8.03 3.59 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 1.06 0.00 0.00 1.05 0.00 0.00 76 R 8.16 3.90 0.00 1.88 1.87 0.00 3.22 0.00 0.00 3.13 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 1.58 0.00 77 G 8.01 3.67 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 0.00 0.00 0.00 78 I 7.88 3.77 2.00 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 1.51 0.78 0.91 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 1.03 0.00 0.00 0.98 0.00 0.00 88 Y 8.19 3.63 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 89 D 8.55 4.60 0.00 2.88 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 90 S 7.73 4.34 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 91 L 7.43 4.42 0.00 1.52 1.56 0.93 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 92 D 8.27 4.64 0.00 2.80 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 93 A 8.33 3.94 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 94 V 7.51 3.21 1.74 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 -0.22 0.00 0.00 0.54 0.00 0.00 95 R 7.81 3.64 0.00 1.85 1.98 0.00 2.68 0.00 0.00 2.61 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.48 0.00 96 R 7.94 3.57 0.00 1.84 1.69 0.00 3.00 0.00 0.00 3.01 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 1.35 0.00 97 A 7.65 3.98 1.44 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 98 A 7.48 3.66 0.13 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 0.00 0.00 99 L 7.70 4.17 0.00 2.02 1.93 0.99 1.05 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 0.00 100 I 7.90 3.77 2.02 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.08 0.90 0.00 0.00 101 N 8.06 4.29 0.00 2.89 3.01 0.00 0.00 7.24 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 0.00 102 M 7.97 3.95 0.00 1.78 2.16 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.60 1.82 0.00 103 V 7.82 3.56 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 1.10 0.00 0.00 0.94 0.00 0.00 104 F 8.74 4.07 0.00 3.19 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 0.00 105 Q 8.57 4.35 0.00 2.33 2.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.56 0.00 0.00 0.00 0.00 0.00 2.54 2.56 0.00 106 M 8.34 4.65 0.00 2.19 2.26 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.41 2.53 0.00 107 G 8.01 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 E 8.78 3.90 0.00 2.03 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 0.00 109 T 8.03 4.00 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 0.00 110 G 7.79 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 0.00 0.00 0.00 111 V 8.14 3.84 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 0.92 0.00 0.00 0.93 0.00 0.00 112 A 7.97 4.17 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 0.00 113 G 7.52 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 0.00 0.00 0.00 114 F 8.14 4.67 0.00 3.23 2.94 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 0.00 115 T 7.35 3.90 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 1.21 0.00 0.00 116 N 8.08 4.34 0.00 2.71 2.85 0.00 0.00 7.09 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 0.00 117 S 8.06 4.19 0.00 4.16 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 0.00 118 L 8.49 3.90 0.00 1.79 1.71 0.95 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 119 R 8.14 3.86 0.00 1.96 2.17 0.00 3.07 0.00 0.00 3.15 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.64 0.00 120 M 7.84 3.99 0.00 2.07 2.18 0.00 0.00 0.00 0.00 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0.00 0.00 0.00 0.00 0.00 2.39 2.36 0.00 129 A 8.59 3.97 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 0.00 130 A 8.14 3.90 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 0.00 131 V 7.86 3.64 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.00 0.00 0.98 0.00 0.00 132 N 8.16 4.31 0.00 2.83 2.95 0.00 0.00 7.25 6.69 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 0.00 133 L 8.64 4.38 0.00 2.01 2.18 0.99 0.18 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 0.00 134 A 7.59 3.78 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 135 K 7.60 4.31 0.00 1.89 1.78 0.00 1.73 0.00 0.00 1.74 0.00 0.00 3.00 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.41 1.51 7.81 136 S 7.47 4.69 0.00 4.30 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 0.00 137 R 8.69 3.99 0.00 1.98 2.11 0.00 3.28 0.00 0.00 3.37 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.77 0.00 138 W 8.71 4.64 0.00 3.55 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 139 Y 8.47 3.62 0.00 3.14 3.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 140 N 8.09 4.34 0.00 2.95 2.92 0.00 0.00 7.14 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 0.00 141 Q 8.51 4.27 0.00 2.10 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 7.20 0.00 0.00 0.00 0.00 0.00 2.67 2.58 0.00 142 T 7.76 4.55 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 1.26 0.00 0.00 143 P 0.00 3.79 0.00 1.92 1.81 0.00 3.71 0.00 0.00 3.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.70 0.00 144 N 7.79 4.19 0.00 2.66 2.80 0.00 0.00 6.77 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 0.00 145 R 7.75 3.82 0.00 1.88 1.89 0.00 3.33 0.00 0.00 3.65 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 1.97 0.00 146 A 7.48 3.19 0.14 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 0.00 0.00 147 K 7.85 3.93 0.00 1.87 1.85 0.00 1.57 0.00 0.00 1.63 0.00 0.00 2.93 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.59 1.53 7.81 148 R 7.56 3.75 0.00 1.82 1.37 0.00 2.21 0.00 0.00 2.73 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 1.54 0.00 149 V 7.93 3.67 2.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 1.25 0.00 0.00 150 I 8.62 4.10 2.17 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 1.11 1.04 0.00 0.00 151 T 8.64 3.95 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 0.00 152 T 7.86 3.70 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 0.72 0.00 0.00 153 F 7.92 4.16 0.00 3.24 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 8.11 4.11 0.00 2.05 1.98 0.00 3.30 0.00 0.00 3.34 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.92 0.00 155 T 8.02 4.17 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 1.22 0.00 0.00 156 G 7.77 3.50 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 0.00 157 T 7.29 4.40 4.20 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 1.16 0.00 0.00 158 W 8.31 4.86 0.00 3.43 3.22 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 0.00 159 D 8.16 4.44 0.00 2.76 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 0.00 0.00 0.00 0.00 160 A 8.08 4.02 1.14 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 0.00 0.00 161 Y 8.10 4.41 0.00 3.30 3.09 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 0.00 0.00 0.00 162 K 7.73 4.25 0.00 1.77 1.74 0.00 1.85 0.00 0.00 2.07 0.00 0.00 3.14 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.43 1.47 7.81 * Residues marked with a * may have inaccurate shift predictions.