NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 A 4.3209 8.2493 123.5827 51.0098 19.9196 176.4635 2 P 4.6853 0.0000 0.0000 62.2849 31.7546 174.6824 3 Q 4.5934 8.6689 116.5948 55.1870 31.3100 177.0425 4 S 4.6449 7.4597 112.5675 55.9098 67.2061 174.6008 5 I 3.6700 8.2327 121.6856 64.5570 37.4779 178.0788 6 T 3.8573 7.7302 115.4814 66.2427 68.0892 175.9927 7 E 4.0303 8.2707 121.3084 59.1434 29.7869 178.2713 8 L 3.9993 7.8368 120.3776 58.6891 41.9849 178.3758 9 C 4.0374 8.3804 118.8264 62.6514 31.1962 175.3686 10 S 4.3746 7.7961 113.1337 60.1238 62.8823 175.1989 11 E 4.1031 7.9563 121.0714 56.3581 29.7939 175.7258 12 Y 4.7329 7.1448 116.7180 56.1342 41.4979 175.3525 13 H 4.5422 8.7125 120.3243 56.7720 29.8750 175.3546 14 N 4.2559 8.9395 117.2670 54.4609 36.0712 174.0867 15 T 5.0046 7.2879 107.6263 60.8691 71.3942 173.6967 16 Q 4.5714 8.7316 121.7212 55.0496 32.9993 172.9453 17 I 4.6442 8.2950 127.0828 60.7966 38.5141 174.5266 18 Y 4.5337 9.0147 125.1153 56.4104 40.4744 175.0771 19 T 4.3563 8.5426 121.4466 63.4304 68.5826 174.5835 20 I 3.7027 8.6971 128.3844 62.7902 37.9278 177.6949 21 N 4.1524 8.0025 116.9252 53.6021 37.5112 172.5406 22 D 4.6659 7.5862 112.7596 52.7082 44.7865 174.3232 23 K 4.9308 8.2868 121.9543 55.3457 33.7732 176.6585 24 I 3.6399 8.1444 120.7523 61.3658 37.7896 176.0848 25 L 4.4678 8.4386 128.1107 57.3680 42.7719 177.0583 26 S 4.7127 7.7689 112.1439 56.5397 66.6493 171.8079 27 Y 4.7653 8.0025 123.0871 56.0073 40.9032 174.6494 28 T 4.4256 8.1136 122.4921 61.5432 72.4300 172.5118 29 E 4.8364 8.4886 125.8630 54.2860 32.9344 174.4277 30 S 4.7769 8.9297 120.7027 56.5287 65.6507 173.8978 31 M 4.5924 8.6070 121.9059 54.6847 31.7574 175.8209 32 A 4.0948 7.8952 123.6360 51.9087 19.1144 177.8745 33 G 3.7963 8.4760 110.3217 46.9224 0.0000 174.3141 34 K 3.9898 8.5417 121.6123 56.8877 30.9769 176.1926 35 R 4.6749 7.9187 117.8722 55.7602 30.6623 177.1077 36 E 4.8788 8.2435 118.8127 54.9573 29.2038 176.2021 37 M 4.8617 7.9953 120.8025 53.7662 35.8323 173.7219 38 V 4.7119 8.3525 117.9566 61.0238 34.8997 174.0442 39 I 4.9925 8.5690 128.4073 59.4245 39.9190 174.6827 40 I 4.9220 8.7466 120.3688 59.4624 40.9100 174.6282 41 T 5.0632 8.1567 118.2931 62.0033 73.1680 172.9127 42 F 5.2477 8.8160 121.5352 55.3104 42.9408 176.5831 43 K 4.0890 9.1336 119.4621 59.4873 32.0137 179.0210 44 S 4.1519 8.2070 112.7056 59.9631 62.7938 175.2682 45 G 3.9427 8.1537 107.9293 44.4919 0.0000 173.2801 46 A 3.9803 8.0679 122.8894 51.9955 19.5194 176.8717 47 T 4.8246 7.7709 118.0171 61.6495 71.5118 173.4864 48 F 5.3815 9.2400 124.0467 55.7096 43.7918 173.7187 49 Q 5.1576 9.1685 118.2227 54.5170 32.3786 174.4407 50 V 4.6149 8.6296 121.5264 61.6477 32.7684 174.9361 51 E 4.7975 8.7646 126.2568 54.9404 31.3596 176.2083 52 V 3.7094 8.4347 120.4008 62.9184 32.1224 173.5297 53 P 4.1559 0.0000 0.0000 63.1022 31.3975 176.3710 54 G 3.5004 8.6389 113.4524 48.1683 0.0000 173.5793 *59 D 4.6298 7.5234 119.0085 53.1094 41.4743 177.6434 60 S 4.2522 10.1394 115.5054 60.6346 63.1246 176.5473 61 Q 4.1856 8.2441 120.8586 58.2060 28.2686 178.4067 62 K 4.0434 8.0430 119.5719 59.3541 32.1302 179.3034 63 K 4.0195 7.8133 117.4345 59.1705 31.8795 179.3730 64 A 4.0078 7.6283 119.8849 55.2110 18.4284 179.7075 65 I 3.6919 8.1815 118.7704 64.6429 37.1724 178.5363 66 E 4.0029 7.9386 119.1357 59.3377 29.2468 179.4574 67 R 4.0191 8.2070 118.8097 59.6518 30.1494 178.0792 68 M 4.0635 8.2510 118.1160 58.7658 32.2185 178.3874 69 K 4.0688 8.0858 118.3256 59.4665 32.2267 179.0003 70 D 4.3928 8.0875 119.2059 57.8094 40.7353 179.0444 71 T 3.9062 8.3670 116.5079 66.7166 68.3603 176.7849 72 L 4.0884 8.2644 121.0326 57.5285 41.5292 179.5262 73 R 3.1856 7.9899 118.6260 59.4078 30.1169 178.5737 74 I 3.6381 7.7642 118.2580 64.1114 37.9105 178.0790 75 T 3.8869 8.1449 117.0946 66.5089 68.3426 175.9107 76 Y 3.9963 8.2484 121.7203 60.9285 38.6347 178.4205 77 L 3.8757 7.9835 118.6867 57.3280 41.7939 178.6388 78 T 4.1585 7.7094 107.0219 60.7233 69.6259 174.1942 79 E 3.6290 7.5539 119.9957 57.8401 27.3162 174.6371 80 T 4.3472 7.7639 114.7706 62.6069 70.3027 175.1296 81 K 4.4827 8.6019 127.7471 56.3580 33.5968 175.5032 82 I 4.0437 8.8409 129.5438 61.0207 38.1920 175.5424 83 D 4.5489 9.3091 128.6737 55.6680 41.2611 175.4337 84 K 5.1073 8.7239 116.2645 54.4877 37.2496 174.6025 85 L 5.0013 8.6254 121.8796 53.0825 45.0838 174.9929 86 C 4.9043 9.1091 124.4527 58.0538 33.1164 172.8260 87 V 4.6896 8.7817 119.0153 59.1620 36.2014 174.9019 88 W 5.0259 9.2151 124.3572 56.2371 29.6961 176.3273 89 N 5.2775 9.3696 122.6957 52.1170 37.4459 175.4372 90 N 4.8378 8.3370 115.6119 53.1709 37.7178 174.6910 91 K 4.6796 7.7599 117.5583 55.1785 36.1236 175.1847 92 T 4.6068 8.3042 117.9773 60.9833 70.1552 172.5649 93 P 4.6159 0.0000 0.0000 61.9534 32.7537 175.7596 94 N 4.8853 8.7415 116.8286 53.4549 39.9313 173.9224 95 S 5.0886 8.8963 117.1600 56.8098 64.6644 173.1031 96 I 4.1087 8.9036 128.9328 61.4894 36.7839 175.3967 97 A 4.1147 8.7352 129.0635 52.9833 20.3424 176.7815 98 A 4.5852 7.2225 114.4249 50.6113 22.9115 175.1452 99 I 4.9988 8.2205 119.4723 59.1178 41.1987 174.6911 100 S 4.8980 9.1950 122.7188 56.8816 66.4864 172.7254 101 M 5.1417 8.4959 120.0162 53.7750 35.7473 174.2260 102 E 4.7523 8.3719 120.7603 54.2808 32.8656 175.3577 103 K 4.1264 8.5171 124.8731 57.4154 32.3349 175.4710 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 A 8.25 4.32 1.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 P 0.00 4.69 0.00 2.28 2.08 0.00 3.33 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 2.01 2.05 0.00 3 Q 8.67 4.59 0.00 2.03 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.70 0.00 0.00 0.00 0.00 0.00 2.27 2.25 0.00 4 S 7.46 4.64 0.00 3.97 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 5 I 8.23 3.67 1.83 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.52 0.87 0.00 0.00 6 T 7.73 3.86 4.22 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 1.19 0.00 0.00 7 E 8.27 4.03 0.00 2.04 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 2.30 2.31 0.00 8 L 7.84 4.00 0.00 1.91 1.84 1.06 0.73 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 9 C 8.38 4.04 0.00 3.09 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 10 S 7.80 4.37 0.00 4.08 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 11 E 7.96 4.10 0.00 1.82 1.56 0.00 0.00 0.00 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 2.28 0.00 12 Y 7.14 4.73 0.00 3.01 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 13 H 8.71 4.54 0.00 3.32 3.28 0.00 5.76 0.00 0.00 0.00 0.00 6.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 N 8.94 4.26 0.00 3.17 3.07 0.00 0.00 6.58 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 15 T 7.29 5.00 4.03 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 0.98 0.00 0.00 16 Q 8.73 4.57 0.00 2.15 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.96 0.00 0.00 0.00 0.00 0.00 2.01 2.21 0.00 17 I 8.29 4.64 1.80 0.00 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.90 0.86 0.00 0.00 18 Y 9.01 4.53 0.00 2.73 2.80 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 19 T 8.54 4.36 4.22 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 1.18 0.00 0.00 20 I 8.70 3.70 1.79 0.00 0.00 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.89 0.27 0.07 0.00 0.00 21 N 8.00 4.15 0.00 2.74 2.80 0.00 0.00 6.68 8.47 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 22 D 7.59 4.67 0.00 2.81 2.52 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 23 K 8.29 4.93 0.00 1.94 1.84 0.00 1.20 0.00 0.00 1.79 0.00 0.00 2.79 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.47 1.46 7.81 24 I 8.14 3.64 2.10 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 1.16 0.70 0.97 0.00 0.00 25 L 8.44 4.47 0.00 1.69 1.73 0.97 0.77 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 26 S 7.77 4.71 0.00 3.79 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 27 Y 8.00 4.77 0.00 2.31 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 0.00 0.00 0.00 28 T 8.11 4.43 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 1.06 0.00 0.00 29 E 8.49 4.84 0.00 1.58 1.70 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 2.16 2.26 0.00 30 S 8.93 4.78 0.00 3.84 3.66 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 31 M 8.61 4.59 0.00 2.13 2.11 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.46 2.49 0.00 32 A 7.90 4.09 1.27 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 0.00 0.00 0.00 0.00 0.00 0.00 33 G 8.48 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 0.00 0.00 0.00 34 K 8.54 3.99 0.00 1.88 1.97 0.00 1.52 0.00 0.00 1.69 0.00 0.00 3.06 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.35 1.43 7.81 35 R 7.92 4.67 0.00 1.81 1.84 0.00 3.29 0.00 0.00 3.20 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.68 0.00 36 E 8.24 4.88 0.00 1.96 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 2.37 2.19 0.00 37 M 8.00 4.86 0.00 2.01 2.18 0.00 0.00 0.00 0.00 0.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.72 0.00 38 V 8.35 4.71 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 0.91 0.00 0.00 0.88 0.00 0.00 39 I 8.57 4.99 1.73 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.47 0.86 0.00 0.00 40 I 8.75 4.92 1.68 0.00 0.00 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.46 0.95 0.00 0.00 41 T 8.16 5.06 4.11 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 0.00 0.00 0.00 1.15 0.00 0.00 42 F 8.82 5.25 0.00 2.99 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 43 K 9.13 4.09 0.00 1.84 1.94 0.00 1.99 0.00 0.00 1.81 0.00 0.00 3.00 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.50 1.52 7.81 44 S 8.21 4.15 0.00 4.04 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 45 G 8.15 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 0.00 0.00 0.00 46 A 8.07 3.98 1.11 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 0.00 0.00 0.00 0.00 0.00 0.00 47 T 7.77 4.82 4.03 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 1.13 0.00 0.00 48 F 9.24 5.38 0.00 2.97 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 49 Q 9.17 5.16 0.00 2.16 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.81 0.00 0.00 0.00 0.00 0.00 2.60 2.35 0.00 50 V 8.63 4.61 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 1.01 0.00 0.00 0.98 0.00 0.00 51 E 8.76 4.80 0.00 2.01 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 2.29 2.29 0.00 52 V 8.43 3.71 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 0.84 0.00 0.00 0.97 0.00 0.00 53 P 0.00 4.16 0.00 2.07 2.04 0.00 3.72 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.12 0.00 54 G 8.64 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 *59 D 7.52 4.63 0.00 2.95 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 60 S 10.14 4.25 0.00 4.10 4.19 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 61 Q 8.24 4.19 0.00 2.14 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.95 0.00 0.00 0.00 0.00 0.00 2.51 2.50 0.00 62 K 8.04 4.04 0.00 2.00 1.86 0.00 1.67 0.00 0.00 1.82 0.00 0.00 2.92 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.53 1.58 7.81 63 K 7.81 4.02 0.00 1.89 1.87 0.00 1.68 0.00 0.00 1.66 0.00 0.00 2.96 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.47 1.46 7.81 64 A 7.63 4.01 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 65 I 8.18 3.69 1.89 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 1.57 1.19 0.94 0.00 0.00 66 E 7.94 4.00 0.00 2.15 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 2.53 2.48 0.00 67 R 8.21 4.02 0.00 1.90 2.16 0.00 3.12 0.00 0.00 3.10 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.65 0.00 68 M 8.25 4.06 0.00 2.32 2.08 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 2.64 2.67 0.00 69 K 8.09 4.07 0.00 2.10 1.92 0.00 1.75 0.00 0.00 1.66 0.00 0.00 3.16 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.50 1.71 7.81 70 D 8.09 4.39 0.00 2.90 2.73 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.37 3.91 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 1.23 0.00 0.00 72 L 8.26 4.09 0.00 1.87 1.90 1.00 0.76 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 73 R 7.99 3.19 0.00 1.75 1.97 0.00 2.99 0.00 0.00 3.03 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.91 0.00 74 I 7.76 3.64 1.85 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.04 1.01 0.00 0.00 75 T 8.14 3.89 4.45 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 0.00 0.00 1.30 0.00 0.00 76 Y 8.25 4.00 0.00 3.11 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 77 L 7.98 3.88 0.00 1.60 1.66 0.87 1.21 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 78 T 7.71 4.16 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 1.24 0.00 0.00 79 E 7.55 3.63 0.00 2.08 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 2.01 2.08 0.00 80 T 7.76 4.35 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 81 K 8.60 4.48 0.00 1.86 1.70 0.00 1.72 0.00 0.00 1.82 0.00 0.00 2.81 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.51 1.49 7.81 82 I 8.84 4.04 2.08 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 1.19 1.25 0.94 0.00 0.00 83 D 9.31 4.55 0.00 2.71 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 84 K 8.72 5.11 0.00 1.66 1.57 0.00 1.62 0.00 0.00 1.61 0.00 0.00 2.78 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.30 1.35 7.81 85 L 8.63 5.00 0.00 1.18 1.11 0.50 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 0.00 0.00 0.00 0.00 86 C 9.11 4.90 0.00 2.81 2.62 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 87 V 8.78 4.69 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 0.23 0.00 0.00 1.22 0.00 0.00 88 W 9.22 5.03 0.00 3.38 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 89 N 9.37 5.28 0.00 2.85 3.17 0.00 0.00 6.94 7.63 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 90 N 8.34 4.84 0.00 2.90 3.04 0.00 0.00 5.92 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 91 K 7.76 4.68 0.00 1.89 1.82 0.00 1.63 0.00 0.00 1.88 0.00 0.00 2.92 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.42 1.45 7.81 92 T 8.30 4.61 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 P 0.00 4.62 0.00 2.16 2.00 0.00 3.78 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 2.00 1.97 0.00 94 N 8.74 4.89 0.00 3.13 3.07 0.00 0.00 7.15 7.83 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 95 S 8.90 5.09 0.00 4.09 4.14 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 96 I 8.90 4.11 1.90 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 0.97 0.82 0.82 0.00 0.00 97 A 8.74 4.11 -0.36 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 0.00 0.00 98 A 7.22 4.59 1.05 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 99 I 8.22 5.00 1.84 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 1.40 0.98 0.90 0.00 0.00 100 S 9.20 4.90 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 0.00 101 M 8.50 5.14 0.00 1.86 1.95 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.53 0.00 102 E 8.37 4.75 0.00 1.97 1.75 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 2.20 2.23 0.00 103 K 8.52 4.13 0.00 1.85 1.69 0.00 1.65 0.00 0.00 1.74 0.00 0.00 2.84 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.31 1.43 7.81 * Residues marked with a * may have inaccurate shift predictions.