NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 Y 4.6430 8.1293 121.6989 57.5331 39.5446 175.2476 3 S 4.4181 7.9395 123.0978 56.1248 65.9023 174.0482 4 F 4.1343 9.3650 124.3061 61.5079 39.5936 177.5123 5 E 3.6959 8.3070 117.6987 59.9045 29.2588 179.4651 6 Q 3.8037 7.5485 117.3420 58.6503 28.6745 178.9003 7 A 3.9296 7.2237 121.4706 55.3309 18.4537 179.7320 8 I 3.5085 7.4749 118.5871 64.6165 37.0223 178.6028 9 T 3.7232 7.6646 116.4529 66.8312 68.3233 176.2962 10 Q 4.5357 7.9475 120.8858 58.3663 28.7082 178.9477 11 L 4.0433 8.0588 120.9929 58.5268 42.1754 179.2039 12 F 4.0383 8.9589 117.6451 60.2861 38.7171 177.5432 13 Q 4.2791 8.3230 117.8678 58.1227 28.4033 177.3436 14 Q 4.5007 7.9020 116.7323 56.2816 29.2834 176.6085 15 L 4.6070 7.2925 119.1609 53.4586 42.4209 176.1073 16 S 3.8346 8.0212 113.3651 59.7101 60.1352 171.1151 17 L 4.7309 7.9928 119.3767 52.5787 43.6229 176.8125 18 S 4.2865 8.5037 116.8777 57.7338 63.6514 173.8725 19 I 3.7030 8.4093 125.8713 60.6840 35.5521 174.1782 20 P 4.3439 0.0000 0.0000 62.5040 31.7012 177.6353 21 D 4.5455 8.7429 122.5728 56.6715 41.0276 176.4086 22 T 4.3247 7.2086 111.3385 60.0552 69.1795 173.2656 23 I 4.0584 8.2149 130.7303 59.8735 36.9224 175.8211 24 E 4.2917 8.4740 125.3568 55.0901 30.1409 175.6338 25 P 4.1506 0.0000 0.0000 65.1525 31.2563 176.2204 26 V 4.4991 7.6057 118.3815 60.9424 33.1897 174.8992 27 I 4.3661 9.1322 130.2907 60.2785 38.9391 175.2249 28 G 4.3148 8.7019 112.9699 44.4948 0.0000 172.9469 29 V 4.4688 8.9649 117.8035 59.3056 35.4908 174.4643 30 K 4.6336 8.6925 127.4033 55.2171 33.2586 175.9998 31 V 4.1670 8.7933 128.7123 61.6193 33.0607 175.4844 32 G 3.7206 8.1891 119.7272 47.1402 0.0000 173.2718 33 E 4.0914 8.5116 122.8194 55.7963 29.9294 175.6395 34 F 4.6229 7.9861 120.1131 55.9816 39.7436 174.6878 35 A 4.5238 8.6372 128.7855 51.6429 18.9807 175.9664 36 C 4.8164 8.9892 120.8359 58.8080 30.9333 172.9068 37 H 5.1863 8.4727 119.8349 53.9028 30.9773 173.5202 38 I 4.8568 8.9893 123.6934 59.9540 40.3082 174.6360 39 T 4.6185 9.1208 120.1209 61.1883 71.7690 171.7048 40 E 4.8975 7.8479 125.3201 55.3577 30.2277 175.0605 41 H 4.5461 8.5655 127.6031 54.8781 32.9739 171.8047 42 P 4.3451 0.0000 0.0000 61.1033 32.8140 175.2601 43 V 3.6018 8.0474 117.3699 65.1527 31.4471 176.1236 44 G 4.0699 10.0271 115.4226 45.0221 0.0000 172.4724 45 Q 5.0175 8.2239 118.5389 54.0565 33.1059 174.5232 46 I 4.6470 8.9361 124.6629 60.2807 38.8875 175.1136 47 L 5.6183 9.1696 130.7733 52.4875 45.1987 174.6868 *49 F 5.2781 8.2703 113.5877 57.3526 39.5708 173.7245 50 T 4.9971 9.0513 113.3281 60.8802 71.6273 172.6812 51 L 5.0284 8.6098 125.2614 52.4452 42.4562 174.8854 52 P 4.6503 0.0000 0.0000 62.0764 32.6168 175.8562 53 S 4.6834 8.5052 114.7509 56.9039 63.8098 173.8177 54 L 4.6462 8.2825 125.6346 52.6268 43.3406 176.1120 55 D 4.4483 8.6304 123.0757 54.4785 40.7583 177.0445 56 N 4.4639 8.9346 122.7333 55.6701 38.6746 175.4449 57 N 4.7369 7.9927 113.7814 53.0977 39.1297 174.3689 58 D 4.6765 8.1556 120.1890 53.5201 41.9712 177.0194 59 E 4.3503 8.5193 123.3594 55.3649 31.8898 177.9416 60 K 3.9628 8.5302 120.5608 60.4062 32.4240 179.0831 61 E 3.9661 8.1141 119.1084 59.5751 29.2274 179.3081 62 T 3.8706 7.7669 114.1034 66.5479 69.0149 176.3745 63 L 4.2887 7.9803 120.9717 57.8935 41.7170 179.6039 64 L 4.1177 8.4982 119.1470 57.5979 41.4280 179.5970 65 S 4.1523 7.9818 115.0976 61.3578 62.4530 175.8498 66 H 4.4486 7.9416 117.3264 57.4520 28.5235 175.6058 67 N 4.7123 7.6542 116.8743 52.6419 38.8510 175.1225 68 I 3.7034 6.9895 118.2730 60.2669 38.5741 175.7731 69 F 4.4095 8.0443 121.5050 57.0901 38.2498 174.1139 70 S 4.7920 8.2185 115.8588 56.6784 66.0269 173.7555 71 Q 4.0324 8.6822 117.0713 57.7219 28.8170 175.3185 72 D 4.7142 8.0730 120.1720 52.3963 41.1900 176.6454 73 I 3.9577 8.3346 120.5791 62.6162 37.8184 176.4924 74 L 4.4158 8.2693 120.7698 54.2726 41.8890 176.6115 75 K 3.9167 7.7170 121.8155 55.8184 32.4457 174.7632 76 P 4.5153 0.0000 0.0000 62.8543 32.6758 175.2931 77 I 4.3653 8.0203 121.9080 59.4085 39.4472 174.4825 78 L 4.8320 9.4866 130.2628 54.3303 43.1013 175.6658 79 S 4.9305 9.2305 119.9195 56.9613 67.3736 171.9370 80 W 4.6427 8.7400 128.7003 55.3066 33.0120 175.8108 81 D 4.5270 8.3176 128.7241 53.5388 39.2460 176.6458 82 E 4.2166 8.0781 124.3508 59.4232 30.8096 178.7150 83 V 3.7897 7.8368 110.6554 64.4072 31.8387 177.9904 84 G 3.7439 8.8616 108.5984 46.7970 0.0000 173.1577 85 G 4.0504 9.4870 107.9493 46.1283 0.0000 172.6003 86 H 4.0681 6.6976 111.4218 53.3914 31.7057 171.9032 87 P 4.2436 0.0000 0.0000 62.3311 32.4112 176.1333 88 V 4.5436 8.6500 121.4275 61.2632 34.9522 173.6372 89 L 5.3407 9.0249 130.3681 53.1736 44.3395 175.0250 90 W 5.7795 8.7236 122.0866 55.5685 31.8575 172.8724 91 N 5.2392 8.9058 117.0642 52.0345 40.8258 172.6001 92 R 5.1813 8.3878 117.6975 55.8961 33.2315 173.4332 93 Q 4.7633 8.7181 119.7154 54.4679 32.6600 171.6734 94 P 4.8083 0.0000 0.0000 62.8249 31.9245 177.5758 95 L 4.2775 8.9450 126.1641 57.4002 42.2613 177.2458 96 N 4.8284 8.1665 113.8308 53.1736 37.7882 175.0351 97 S 4.7101 7.5355 112.2604 58.1155 63.6637 174.1937 98 L 4.3012 7.8952 119.9931 55.1404 42.4092 175.5769 99 D 4.9726 9.6270 120.6345 50.8608 42.3714 176.4888 100 N 4.1713 8.7797 116.2007 56.3876 38.5959 175.9031 101 N 4.8269 8.6306 112.7588 53.1341 39.3748 176.6626 102 S 4.1577 8.2177 116.5313 62.2369 62.8917 176.7073 103 L 4.0901 7.9365 120.5960 57.8813 41.4330 178.9196 104 Y 3.8936 8.0592 119.0325 61.0819 38.6408 178.0625 105 T 4.0374 7.9909 115.3469 66.6107 68.5959 176.0890 106 Q 4.1191 7.8922 120.5087 59.2290 29.4592 177.8374 107 L 4.0915 8.0457 121.4007 57.8154 42.0505 178.7511 108 E 3.7813 8.2087 117.9692 56.3797 29.5149 178.1787 *110 L 4.1513 7.8773 120.1805 54.6518 44.0140 179.1378 111 V 3.1784 7.5282 111.8020 64.2005 31.4366 178.2892 112 Q 4.1391 8.1186 119.5062 59.2272 28.7216 178.7532 113 G 3.5155 7.8935 106.0191 47.5370 0.0000 175.4711 114 A 3.8505 7.6024 123.0623 54.8360 17.9747 179.6237 115 E 4.1934 7.9106 116.7007 59.5439 29.9602 179.3089 116 R 4.0860 7.8919 117.9536 59.2469 29.8674 179.0980 117 L 3.9824 7.4084 118.0733 57.7586 41.7297 179.0379 118 Q 4.2471 7.6254 114.4842 57.7910 28.8867 177.6768 119 T 4.4130 7.6235 115.9178 63.8665 69.6147 175.3160 120 S 4.5375 7.7785 116.3200 56.5662 61.8925 172.5664 121 S 4.4210 7.7281 120.6924 57.8678 63.7234 174.8355 122 L 4.2261 8.2015 125.7339 56.0019 42.3782 174.2701 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 Y 8.13 4.64 0.00 2.88 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 3 S 7.94 4.42 0.00 4.16 3.95 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 4 F 9.37 4.13 0.00 3.21 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 5 E 8.31 3.70 0.00 1.91 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 2.44 2.36 0.00 6 Q 7.55 3.80 0.00 1.44 1.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.81 0.00 0.00 0.00 0.00 0.00 2.24 2.19 0.00 7 A 7.22 3.93 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 8 I 7.47 3.51 1.42 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 0.35 -0.25 0.24 0.00 0.00 9 T 7.66 3.72 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 1.18 0.00 0.00 10 Q 7.95 4.54 0.00 2.33 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.78 0.00 0.00 0.00 0.00 0.00 2.69 2.59 0.00 11 L 8.06 4.04 0.00 1.87 2.03 0.97 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 12 F 8.96 4.04 0.00 3.26 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 13 Q 8.32 4.28 0.00 2.37 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.77 0.00 0.00 0.00 0.00 0.00 2.42 2.68 0.00 14 Q 7.90 4.50 0.00 2.34 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.83 0.00 0.00 0.00 0.00 0.00 2.39 2.69 0.00 15 L 7.29 4.61 0.00 1.37 1.51 0.59 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 16 S 8.02 3.83 0.00 4.02 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 17 L 7.99 4.73 0.00 1.52 1.47 0.02 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.00 0.00 0.00 0.00 0.00 0.00 18 S 8.50 4.29 0.00 4.02 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 19 I 8.41 3.70 1.87 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.58 0.84 0.00 0.00 20 P 0.00 4.34 0.00 2.00 1.91 0.00 3.24 0.00 0.00 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 2.12 0.00 21 D 8.74 4.55 0.00 2.65 2.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 T 7.21 4.32 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 1.20 0.00 0.00 23 I 8.21 4.06 2.12 0.00 0.00 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.54 0.80 0.00 0.00 24 E 8.47 4.29 0.00 2.00 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 0.00 2.33 2.31 0.00 25 P 0.00 4.15 0.00 2.12 2.15 0.00 3.72 0.00 0.00 3.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.96 0.00 26 V 7.61 4.50 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.95 0.00 0.00 0.98 0.00 0.00 27 I 9.13 4.37 2.01 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 1.08 1.04 0.00 0.00 28 G 8.70 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 0.00 0.00 0.00 0.00 29 V 8.96 4.47 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 0.67 0.00 0.00 0.91 0.00 0.00 30 K 8.69 4.63 0.00 1.70 1.67 0.00 1.75 0.00 0.00 1.60 0.00 0.00 2.93 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.33 1.60 7.81 31 V 8.79 4.17 2.13 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 0.92 0.00 0.00 0.84 0.00 0.00 32 G 8.19 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 0.00 0.00 0.00 33 E 8.51 4.09 0.00 1.77 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 1.47 1.47 0.00 34 F 7.99 4.62 0.00 3.28 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 35 A 8.64 4.52 1.23 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 36 C 8.99 4.82 0.00 2.91 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 37 H 8.47 5.19 0.00 1.40 2.73 0.00 5.79 0.00 0.00 0.00 0.00 6.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 I 8.99 4.86 2.04 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 1.15 0.85 1.12 0.00 0.00 39 T 9.12 4.62 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 1.34 0.00 0.00 40 E 7.85 4.90 0.00 1.60 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 2.13 2.40 0.00 41 H 8.57 4.55 0.00 3.15 3.07 0.00 5.80 0.00 0.00 0.00 0.00 6.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 P 0.00 4.35 0.00 2.18 2.05 0.00 3.77 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 1.91 0.00 43 V 8.05 3.60 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 0.83 0.00 0.00 0.89 0.00 0.00 44 G 10.03 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 0.00 0.00 0.00 45 Q 8.22 5.02 0.00 2.22 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.99 6.74 0.00 0.00 0.00 0.00 0.00 2.29 2.48 0.00 46 I 8.94 4.65 2.01 0.00 0.00 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 1.28 1.65 1.10 0.00 0.00 47 L 9.17 5.62 0.00 1.95 1.79 0.94 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 *49 F 8.27 5.28 0.00 3.44 3.36 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 50 T 9.05 5.00 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 1.21 0.00 0.00 51 L 8.61 5.03 0.00 1.60 1.66 1.14 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 52 P 0.00 4.65 0.00 2.22 2.10 0.00 3.93 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.99 0.00 53 S 8.51 4.68 0.00 3.91 3.87 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 0.00 0.00 0.00 54 L 8.28 4.65 0.00 1.76 1.69 1.12 1.17 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 55 D 8.63 4.45 0.00 3.07 2.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 N 8.93 4.46 0.00 2.74 2.93 0.00 0.00 7.14 8.00 0.00 0.00 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 N 7.99 4.74 0.00 2.72 2.86 0.00 0.00 6.96 8.06 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 58 D 8.16 4.68 0.00 2.81 2.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 E 8.52 4.35 0.00 2.01 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 2.39 2.36 0.00 60 K 8.53 3.96 0.00 1.96 2.05 0.00 1.49 0.00 0.00 1.79 0.00 0.00 2.88 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.48 1.53 7.81 61 E 8.11 3.97 0.00 2.07 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 2.39 2.45 0.00 62 T 7.77 3.87 4.41 0.00 0.00 0.00 0.00 0.00 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 63 L 7.98 4.29 0.00 1.90 1.80 1.02 0.75 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 64 L 8.50 4.12 0.00 1.69 1.72 0.93 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 65 S 7.98 4.15 0.00 3.97 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 66 H 7.94 4.45 0.00 3.33 3.32 0.00 5.64 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 N 7.65 4.71 0.00 2.83 2.81 0.00 0.00 6.91 7.04 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 68 I 6.99 3.70 1.69 0.00 0.00 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 -0.17 0.74 0.00 0.00 69 F 8.04 4.41 0.00 3.12 3.05 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 0.00 0.00 0.00 0.00 70 S 8.22 4.79 0.00 3.94 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 71 Q 8.68 4.03 0.00 2.21 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.78 6.89 0.00 0.00 0.00 0.00 0.00 2.34 2.36 0.00 72 D 8.07 4.71 0.00 2.71 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 73 I 8.33 3.96 1.89 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 1.43 0.73 0.92 0.00 0.00 74 L 8.27 4.42 0.00 1.78 1.75 0.96 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 75 K 7.72 3.92 0.00 1.80 1.69 0.00 1.77 0.00 0.00 1.72 0.00 0.00 3.21 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.39 1.35 7.81 76 P 0.00 4.52 0.00 1.99 1.95 0.00 3.71 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.90 0.00 77 I 8.02 4.37 0.56 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 0.31 0.36 0.84 0.00 0.00 78 L 9.49 4.83 0.00 1.58 1.69 0.96 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 79 S 9.23 4.93 0.00 4.06 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 0.00 80 W 8.74 4.64 0.00 3.48 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 81 D 8.32 4.53 0.00 2.22 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 0.00 0.00 0.00 82 E 8.08 4.22 0.00 2.09 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 2.52 0.00 83 V 7.84 3.79 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 0.75 0.00 0.00 0.99 0.00 0.00 84 G 8.86 3.74 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 0.00 0.00 0.00 85 G 9.49 4.05 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 H 6.70 4.07 0.00 2.92 3.18 0.00 5.46 0.00 0.00 0.00 0.00 6.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 P 0.00 4.24 0.00 1.81 1.92 0.00 3.32 0.00 0.00 2.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 1.36 0.00 88 V 8.65 4.54 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 1.01 0.00 0.00 0.70 0.00 0.00 89 L 9.02 5.34 0.00 1.80 1.53 0.88 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 90 W 8.72 5.78 0.00 3.60 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 91 N 8.91 5.24 0.00 2.80 2.84 0.00 0.00 5.36 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 92 R 8.39 5.18 0.00 2.20 2.22 0.00 3.39 0.00 0.00 3.44 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.78 0.00 93 Q 8.72 4.76 0.00 2.22 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.76 0.00 0.00 0.00 0.00 0.00 2.47 2.40 0.00 94 P 0.00 4.81 0.00 2.13 2.05 0.00 3.64 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 2.13 0.00 95 L 8.94 4.28 0.00 1.78 1.88 1.14 1.13 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 96 N 8.17 4.83 0.00 2.88 2.96 0.00 0.00 5.81 7.64 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 97 S 7.54 4.71 0.00 4.00 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 98 L 7.90 4.30 0.00 1.45 1.61 nan 1.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 99 D 9.63 4.97 0.00 2.75 2.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 N 8.78 4.17 0.00 2.72 2.96 0.00 0.00 6.80 8.00 0.00 0.00 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 N 8.63 4.83 0.00 2.85 2.81 0.00 0.00 6.99 7.17 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 0.00 102 S 8.22 4.16 0.00 4.03 3.98 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 0.00 103 L 7.94 4.09 0.00 1.79 1.80 1.02 0.84 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 0.00 104 Y 8.06 3.89 0.00 3.05 3.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 T 7.99 4.04 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 1.26 0.00 0.00 106 Q 7.89 4.12 0.00 2.23 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.10 6.97 0.00 0.00 0.00 0.00 0.00 2.51 2.42 0.00 107 L 8.05 4.09 0.00 1.80 1.60 0.84 0.55 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 0.00 108 E 8.21 3.78 0.00 2.11 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 *110 L 7.88 4.15 0.00 1.85 1.80 0.98 0.98 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 0.00 111 V 7.53 3.18 1.93 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 0.61 0.00 0.00 0.92 0.00 0.00 112 Q 8.12 4.14 0.00 2.20 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.81 0.00 0.00 0.00 0.00 0.00 2.33 2.36 0.00 113 G 7.89 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 0.00 114 A 7.60 3.85 0.46 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 0.00 0.00 0.00 115 E 7.91 4.19 0.00 2.08 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 2.61 2.51 0.00 116 R 7.89 4.09 0.00 1.99 2.01 0.00 3.10 0.00 0.00 3.18 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.91 0.00 117 L 7.41 3.98 0.00 1.73 1.72 0.87 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 118 Q 7.63 4.25 0.00 2.33 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.94 0.00 0.00 0.00 0.00 0.00 2.48 2.53 0.00 119 T 7.62 4.41 4.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.00 0.00 120 S 7.78 4.54 0.00 4.01 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 0.00 121 S 7.73 4.42 0.00 3.95 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 0.00 122 L 8.20 4.23 0.00 1.66 1.59 0.93 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.