NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 5 R 4.2302 8.2544 119.0724 55.7201 31.9280 175.0831 6 S 4.3259 7.8878 112.3678 56.4940 62.5550 171.7393 7 I 3.9067 8.6357 131.6026 60.7972 38.3025 175.0431 8 A 4.2453 8.4125 128.8816 51.3281 19.4259 176.8358 9 I 4.1293 8.1023 123.8863 60.1705 36.8561 175.4227 10 D 4.5118 8.7172 126.5361 56.7517 41.4759 176.5263 11 S 4.6951 7.5127 110.0105 57.1975 65.5409 172.7424 12 Y 4.7256 8.4113 122.4123 55.9265 40.9830 174.1161 13 Q 4.2077 8.3600 128.3584 54.2610 30.0872 174.3846 14 E 3.8176 8.1917 126.7225 58.1113 30.2792 176.5242 15 D 4.5685 7.5879 117.0182 52.8196 41.6756 174.2219 16 P 4.3415 0.0000 0.0000 63.1009 31.2682 175.3998 17 S 4.4350 7.8596 115.7688 58.0351 66.1438 174.4745 18 V 4.3361 7.3525 115.3566 58.5561 34.0592 175.5007 19 V 4.2295 7.8647 119.9499 61.0445 34.0441 174.9974 20 V 4.0267 8.2710 126.5979 61.3974 31.6142 174.6949 21 S 4.3514 8.2382 122.0786 56.5765 63.5985 172.7668 22 N 4.8842 8.1050 124.4115 52.0936 41.4254 173.5215 23 F 4.8905 8.4213 123.4614 57.2264 38.5102 179.1844 24 F 5.0458 8.1596 123.8359 55.1060 40.4896 174.0168 25 K 4.0133 8.7888 122.3525 58.7801 31.9619 177.2060 26 G 4.0595 8.9483 112.4464 44.7691 0.0000 173.6551 27 V 3.2432 6.8214 119.2787 61.4285 31.6484 176.0182 28 R 4.3967 8.0538 120.3588 54.4456 33.4132 174.5550 29 V 4.1733 8.1475 122.5169 60.0406 33.0969 173.5552 30 P 4.3355 0.0000 0.0000 62.4535 31.7620 177.2897 31 K 3.9452 8.8607 122.0492 60.0306 32.3460 177.8810 32 D 4.4184 8.0060 117.6776 55.6643 39.7668 176.6896 33 T 3.7017 7.6925 117.0731 64.0280 68.6562 172.9546 34 E 4.7257 8.4634 125.8005 54.4921 31.5872 175.3783 35 F 5.0345 8.7452 120.8943 55.7171 42.3229 174.6141 36 Q 4.5704 8.5905 120.4080 53.9842 32.0851 174.6066 37 L 4.6596 8.0868 122.6670 53.3334 43.9415 175.1457 38 Y 4.7373 8.4812 122.4862 55.9139 41.0137 174.6434 39 K 4.6020 8.4854 124.6411 53.9442 34.6231 175.4785 40 K 4.0844 8.5255 127.1732 56.0655 32.7500 176.4706 41 R 4.0976 8.5608 125.5301 56.1594 30.2235 176.1492 42 K 4.5761 8.3586 122.1218 54.3085 35.3549 175.9968 43 Q 4.2209 8.6059 124.8538 55.8001 29.8069 175.1847 44 D 4.5967 8.4857 123.8154 53.7851 42.0124 175.5446 45 Q 4.6989 7.9595 119.3377 54.2538 31.1693 175.2339 46 F 5.0961 9.1863 120.0848 55.7630 43.6642 174.1018 47 V 4.9811 8.5753 112.9770 59.5573 34.6859 174.8038 48 L 4.8015 9.4557 127.5613 53.4977 44.4917 174.4372 49 H 5.4637 8.9917 125.3396 54.4507 32.8260 172.5023 50 G 4.3433 9.1487 111.5058 44.7821 0.0000 171.0605 51 E 5.3497 8.6755 119.0900 54.9466 33.8436 175.1538 52 N 5.2082 8.7070 119.2637 52.3181 41.7151 173.8051 53 E 4.2161 8.9885 115.6867 59.3008 30.7984 176.9454 54 R 4.3832 8.0590 118.6195 57.1198 32.0935 176.0110 55 L 5.1283 7.8273 117.1785 52.8351 45.4265 175.1125 56 E 5.0778 8.9158 120.6652 54.7871 32.8522 174.5901 57 Y 5.0914 9.1434 121.8291 56.3167 41.0230 174.6019 58 D 5.2817 9.1763 123.7603 52.7992 45.3142 174.9351 59 G 4.6602 9.7066 109.9045 45.1984 0.0000 170.7974 60 E 5.4128 9.0698 117.3396 54.9358 33.4109 174.7406 61 T 4.7108 8.5032 110.8875 60.8149 70.4163 173.7813 62 D 4.6354 8.5407 122.5782 53.1316 42.1555 176.2485 63 E 3.9237 9.1626 127.8492 59.6767 29.5627 178.6166 64 L 4.0040 7.8738 119.4099 58.4352 42.2615 178.7118 65 T 3.9219 8.0252 115.2244 67.1354 68.2022 176.4436 66 T 3.9777 7.7671 116.3635 66.8230 68.5218 176.2083 67 K 4.1951 7.4620 118.5180 58.9095 32.3138 178.8631 68 T 4.2754 7.6900 114.6218 64.2183 69.3055 174.8446 69 N 5.0454 8.2209 115.8910 51.0926 42.4244 173.5645 70 Q 4.7492 8.2327 117.4891 54.6514 31.4890 174.5194 71 Y 4.6636 8.1467 117.4946 56.2540 41.9882 173.8553 *73 V 4.2103 8.1580 118.4123 63.3612 32.8499 175.0012 74 G 4.5306 8.8689 114.1189 44.4290 0.0000 172.2262 75 L 4.7950 8.9582 123.8209 53.1905 43.3935 174.5090 76 Y 5.1653 8.6027 125.3380 56.0721 40.6508 174.4092 77 D 4.4345 8.3163 126.7693 52.3933 42.0058 176.5442 78 K 3.4785 8.5074 126.2575 59.6528 32.2705 178.5581 79 Q 4.0218 7.9244 117.7794 59.1663 29.1209 177.3930 80 S 4.1760 8.5739 111.6399 58.8310 63.4809 174.2318 81 G 3.9060 7.9972 109.1884 46.8136 0.0000 173.3400 82 K 4.8108 7.7371 117.0420 54.1013 35.8893 175.3815 83 I 5.1367 8.4299 122.3092 59.3353 41.5397 174.2192 84 N 4.9194 9.0156 125.0761 51.6196 40.9405 173.4506 85 L 5.1228 8.2780 123.9111 53.6018 43.7362 176.0672 86 Y 4.6572 8.7043 119.8324 56.0945 41.3519 175.2344 87 R 4.3973 8.9059 125.4285 56.4032 30.9688 175.4824 88 A 4.8465 8.7447 127.4689 49.3861 22.1680 174.1500 89 P 4.2883 0.0000 0.0000 62.5681 32.4092 176.0021 90 V 4.0013 8.1455 120.8546 61.6931 32.6336 174.6803 91 V 4.7062 8.2317 121.1518 60.0838 34.1610 175.3964 92 T 4.6583 8.6579 120.2047 62.1706 70.6698 173.9883 93 S 5.3062 8.5851 120.3230 56.7187 67.7984 172.8758 94 K 4.7133 9.2019 120.8098 54.7267 35.7415 175.1658 95 I 4.7181 8.2757 123.5968 59.5037 39.4818 175.2246 96 V 4.4835 8.3080 126.4150 60.8085 34.7575 174.7023 97 S 4.6784 8.6427 122.5160 58.1828 63.3444 174.6772 98 K 4.0215 9.0762 124.9157 57.8883 32.5655 177.9479 *99 F 3.9909 7.9879 122.4230 57.0184 37.8817 179.7851 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 5 R 8.25 4.23 0.00 1.85 1.92 0.00 3.22 0.00 0.00 3.22 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.20 0.00 6 S 7.89 4.33 0.00 3.89 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 0.00 7 I 8.64 3.91 1.86 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 1.34 0.91 0.91 0.00 0.00 8 A 8.41 4.25 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 9 I 8.10 4.13 1.86 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.59 0.93 0.00 0.00 10 D 8.72 4.51 0.00 2.63 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 11 S 7.51 4.70 0.00 3.99 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 12 Y 8.41 4.73 0.00 2.80 2.87 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 13 Q 8.36 4.21 0.00 1.90 1.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.82 0.00 0.00 0.00 0.00 0.00 2.16 2.39 0.00 14 E 8.19 3.82 0.00 1.69 1.82 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 2.24 2.22 0.00 15 D 7.59 4.57 0.00 2.64 2.53 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 16 P 0.00 4.34 0.00 2.00 1.95 0.00 3.59 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 2.00 2.05 0.00 17 S 7.86 4.43 0.00 3.87 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 18 V 7.35 4.34 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 0.69 0.00 0.00 0.91 0.00 0.00 19 V 7.86 4.23 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 0.71 0.00 0.00 0.88 0.00 0.00 20 V 8.27 4.03 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 0.80 0.00 0.00 0.90 0.00 0.00 21 S 8.24 4.35 0.00 3.61 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 22 N 8.10 4.88 0.00 2.56 2.55 0.00 0.00 6.95 7.02 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 23 F 8.42 4.89 0.00 2.74 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 0.00 0.00 0.00 24 F 8.16 5.05 0.00 3.27 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 25 K 8.79 4.01 0.00 1.84 1.86 0.00 1.75 0.00 0.00 1.74 0.00 0.00 2.88 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.47 1.50 7.81 26 G 8.95 4.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 V 6.82 3.24 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 0.00 0.00 0.44 0.00 0.00 0.07 0.00 0.00 28 R 8.05 4.40 0.00 1.72 1.79 0.00 3.17 0.00 0.00 3.14 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.54 0.00 29 V 8.15 4.17 2.10 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 1.01 0.00 0.00 0.66 0.00 0.00 30 P 0.00 4.34 0.00 2.20 1.96 0.00 3.65 0.00 0.00 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.07 0.00 31 K 8.86 3.95 0.00 1.87 1.98 0.00 1.58 0.00 0.00 1.76 0.00 0.00 3.04 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.42 1.46 7.81 32 D 8.01 4.42 0.00 2.80 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 33 T 7.69 3.70 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 0.67 0.00 0.00 34 E 8.46 4.73 0.00 1.89 1.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.32 2.27 0.00 35 F 8.75 5.03 0.00 2.95 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 36 Q 8.59 4.57 0.00 2.06 1.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.70 0.00 0.00 0.00 0.00 0.00 2.23 2.33 0.00 37 L 8.09 4.66 0.00 1.50 1.42 0.92 0.79 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 38 Y 8.48 4.74 0.00 2.96 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 39 K 8.49 4.60 0.00 1.69 1.68 0.00 1.78 0.00 0.00 1.63 0.00 0.00 2.87 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.32 1.39 7.81 40 K 8.53 4.08 0.00 1.77 1.71 0.00 1.84 0.00 0.00 1.71 0.00 0.00 2.99 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.43 1.47 7.81 41 R 8.56 4.10 0.00 1.86 1.89 0.00 3.22 0.00 0.00 3.24 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.67 0.00 42 K 8.36 4.58 0.00 1.69 1.67 0.00 1.74 0.00 0.00 1.63 0.00 0.00 2.92 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.33 1.39 7.81 43 Q 8.61 4.22 0.00 2.06 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 7.02 0.00 0.00 0.00 0.00 0.00 2.46 2.48 0.00 44 D 8.49 4.60 0.00 2.57 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 0.00 0.00 0.00 0.00 45 Q 7.96 4.70 0.00 1.91 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.80 0.00 0.00 0.00 0.00 0.00 2.27 2.31 0.00 46 F 9.19 5.10 0.00 2.86 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 47 V 8.58 4.98 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 0.73 0.00 0.00 0.98 0.00 0.00 48 L 9.46 4.80 0.00 1.70 1.51 0.89 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 49 H 8.99 5.46 0.00 3.16 3.17 0.00 5.92 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 50 G 9.15 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 0.00 0.00 0.00 0.00 51 E 8.68 5.35 0.00 1.84 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 2.26 2.38 0.00 52 N 8.71 5.21 0.00 3.06 2.87 0.00 0.00 6.95 7.26 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 53 E 8.99 4.22 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 2.26 2.24 0.00 54 R 8.06 4.38 0.00 1.91 1.94 0.00 3.12 0.00 0.00 3.34 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.63 0.00 55 L 7.83 5.13 0.00 1.35 1.07 0.88 0.79 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 56 E 8.92 5.08 0.00 1.90 1.80 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 2.23 2.24 0.00 57 Y 9.14 5.09 0.00 2.75 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 58 D 9.18 5.28 0.00 2.58 2.55 0.00 0.00 0.00 0.00 0.00 0.00 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 G 9.71 4.66 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 0.00 0.00 0.00 60 E 9.07 5.41 0.00 2.05 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 0.00 2.22 2.29 0.00 61 T 8.50 4.71 4.35 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 1.47 0.00 0.00 62 D 8.54 4.64 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 63 E 9.16 3.92 0.00 2.09 1.97 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 2.40 2.40 0.00 64 L 7.87 4.00 0.00 1.81 1.82 0.93 0.84 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 65 T 8.03 3.92 4.47 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 1.44 0.00 0.00 66 T 7.77 3.98 4.57 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 1.28 0.00 0.00 67 K 7.46 4.20 0.00 2.07 1.87 0.00 1.70 0.00 0.00 1.71 0.00 0.00 3.05 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.47 1.49 7.81 68 T 7.69 4.28 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 69 N 8.22 5.05 0.00 2.40 2.29 0.00 0.00 6.86 8.04 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 70 Q 8.23 4.75 0.00 2.13 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.74 0.00 0.00 0.00 0.00 0.00 2.15 2.28 0.00 71 Y 8.15 4.66 0.00 3.14 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 *73 V 8.16 4.21 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 0.95 0.00 0.00 74 G 8.87 4.53 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 0.00 75 L 8.96 4.79 0.00 1.75 1.69 0.97 0.50 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 76 Y 8.60 5.17 0.00 2.88 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 77 D 8.32 4.43 0.00 2.68 2.32 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 78 K 8.51 3.48 0.00 1.69 1.86 0.00 1.81 0.00 0.00 1.67 0.00 0.00 3.04 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.56 1.45 7.81 79 Q 7.92 4.02 0.00 1.93 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 7.12 0.00 0.00 0.00 0.00 0.00 2.31 2.37 0.00 80 S 8.57 4.18 0.00 3.96 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 81 G 8.00 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 0.00 0.00 0.00 82 K 7.74 4.81 0.00 1.65 1.68 0.00 1.59 0.00 0.00 1.74 0.00 0.00 2.82 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.41 1.55 7.81 83 I 8.43 5.14 2.07 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 1.42 1.22 0.96 0.00 0.00 84 N 9.02 4.92 0.00 2.90 2.69 0.00 0.00 6.96 6.11 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 85 L 8.28 5.12 0.00 1.43 1.55 0.91 0.86 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 86 Y 8.70 4.66 0.00 2.88 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 87 R 8.91 4.40 0.00 1.87 1.90 0.00 3.24 0.00 0.00 3.32 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.71 0.00 88 A 8.74 4.85 1.18 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 0.00 0.00 89 P 0.00 4.29 0.00 2.00 1.91 0.00 3.53 0.00 0.00 3.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.61 0.00 90 V 8.15 4.00 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 0.69 0.00 0.00 -0.07 0.00 0.00 91 V 8.23 4.71 2.21 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 0.78 0.00 0.00 0.91 0.00 0.00 92 T 8.66 4.66 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 1.21 0.00 0.00 93 S 8.59 5.31 0.00 3.76 3.76 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 94 K 9.20 4.71 0.00 1.62 1.64 0.00 1.62 0.00 0.00 1.64 0.00 0.00 2.85 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.33 1.38 7.81 95 I 8.28 4.72 1.76 0.00 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.58 0.49 0.00 0.00 96 V 8.31 4.48 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 0.90 0.00 0.00 0.89 0.00 0.00 97 S 8.64 4.68 0.00 3.88 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 0.00 98 K 9.08 4.02 0.00 1.71 1.91 0.00 1.81 0.00 0.00 1.75 0.00 0.00 2.96 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.47 1.37 7.81 *99 F 7.99 3.99 0.00 2.47 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.