NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 S 4.1987 8.3193 115.2927 57.8761 62.8262 173.3496 2 W 4.6116 7.9851 125.3924 54.9568 29.8678 173.5740 3 D 4.9814 8.6854 117.9431 52.1456 43.4321 177.0161 4 V 3.9582 7.7439 122.7644 65.7308 31.6206 174.9280 5 I 3.7425 7.7570 129.5452 62.1648 37.3559 176.0755 6 K 4.4209 8.9183 127.7452 57.9538 32.1793 177.1302 7 H 4.7787 7.7361 112.4678 53.9350 31.5275 170.6266 8 P 4.4104 0.0000 0.0000 62.9514 31.4788 175.5961 9 H 4.2413 8.4016 126.3945 56.3047 30.2698 175.4208 10 V 4.1426 8.2486 126.8246 59.9836 32.1359 175.2928 11 T 4.6398 7.7272 114.4443 59.1143 73.4018 173.3041 12 E 3.7435 8.8099 119.1073 59.9549 29.3836 179.3226 13 K 3.7341 8.0812 118.0455 59.8950 32.0403 178.5292 14 A 3.9943 7.4852 119.2214 55.5316 18.2422 179.4188 15 M 3.9033 7.9628 117.1310 58.5376 31.9766 178.7931 16 N 3.6976 7.7817 115.9642 56.3181 38.7265 177.1936 17 D 4.6037 7.9092 119.4959 56.7129 40.2638 178.5120 18 M 4.3223 7.3272 120.4785 57.6434 32.2752 177.8415 19 D 4.3920 7.9935 117.7718 57.5329 41.2892 177.9706 20 F 4.7078 8.5890 115.9584 59.5278 39.2956 176.7194 21 Q 4.5063 7.7674 116.3849 54.7776 30.8904 173.7882 22 N 4.2165 7.9603 114.1026 54.4458 38.1812 173.0154 23 K 5.1690 8.5403 114.6030 54.1509 35.0378 175.5658 24 L 4.7611 9.1363 124.0171 53.0285 44.9835 175.3349 25 Q 5.1610 8.0174 119.2040 54.2724 32.4002 174.5890 26 F 5.0724 9.4378 120.8844 55.6785 44.0082 173.4290 27 A 5.0151 8.9491 122.8038 50.8975 20.7320 176.8252 28 V 4.9989 9.3192 115.3585 59.2915 37.2904 174.0481 29 D 4.6042 8.7645 122.0993 54.0089 41.5329 176.6861 30 D 4.4913 8.7502 124.2966 54.8736 39.2626 176.8166 31 R 4.0787 7.0005 117.8844 56.3518 30.7153 176.4782 32 A 5.3615 7.9125 121.0578 51.2594 19.2909 176.7441 33 S 4.8707 8.3209 113.7580 55.9159 67.2135 175.2862 34 K 4.0131 8.5633 120.6907 59.5581 31.6812 179.6178 35 G 3.6766 8.0895 105.3535 48.1039 0.0000 175.4489 36 E 4.0473 8.0443 121.2089 58.8655 29.4485 179.6955 37 V 3.5617 8.2332 118.5968 65.9737 31.6597 177.4834 38 A 3.9348 8.3560 120.8785 55.2201 18.1057 178.8878 39 D 4.2876 8.2903 115.8884 57.5970 41.1287 179.0262 40 A 3.9371 7.8039 120.7390 55.6822 18.2387 179.7168 41 V 3.5219 7.7794 116.0076 66.4093 31.4251 177.8997 42 E 4.0360 8.0856 118.1049 59.4112 29.2442 178.9659 43 E 4.1399 8.4115 118.3181 58.7010 29.6227 178.6354 44 Q 4.3053 7.8769 117.2977 56.8616 29.7132 175.8632 45 Y 4.4319 8.1605 113.9962 56.6585 39.4365 174.8442 46 D 4.4185 8.5423 118.8695 55.9212 40.0392 171.6646 47 V 4.9598 7.3136 110.5739 59.0153 35.6449 175.3129 48 T 4.6522 8.6746 117.1308 62.2560 71.5500 173.9201 49 V 4.1174 8.8681 127.7620 63.0921 31.5508 175.5120 50 E 4.5941 9.4607 127.1964 57.6622 31.5422 175.9639 51 Q 4.6728 7.6508 117.7341 55.1106 32.6876 173.2978 52 V 4.9973 8.2447 122.8769 61.4083 34.8957 173.8221 53 N 5.2567 9.3800 125.1799 51.6301 41.4652 173.7171 54 T 5.1375 8.2554 111.9609 60.3536 72.3228 173.0891 55 Q 4.4776 8.3833 121.2711 55.3353 33.2549 172.7798 56 N 4.9197 8.8044 124.5934 52.7593 39.0840 175.2751 57 T 4.1262 8.6329 121.3437 63.0504 70.1737 174.8835 58 M 4.6416 8.3895 120.9847 56.1257 32.0205 176.7330 59 D 4.8346 8.0042 116.6496 53.8237 41.9479 177.6393 60 G 4.0658 8.3685 110.5608 45.4355 0.0000 174.1672 61 E 4.4715 7.6268 118.1876 55.1771 32.0241 175.0966 62 K 4.8958 8.1933 122.2180 54.8523 34.4147 174.7892 63 K 4.9730 9.0207 128.9645 54.8433 34.5320 174.7262 64 A 5.2088 9.3169 127.8778 50.1552 22.7639 175.0334 65 V 4.5860 9.0109 122.4651 61.3921 33.6095 174.4082 66 V 4.7245 9.0162 129.5341 61.2955 33.6408 174.2535 67 R 4.9422 8.9031 129.0696 54.7603 31.5590 175.8873 68 L 4.8438 8.5576 127.1763 54.2518 43.0802 176.6751 69 S 4.6080 8.7071 115.4200 57.4952 64.4583 175.4057 70 E 3.9833 8.8875 119.5562 59.0072 29.2293 177.8226 71 D 4.7190 7.6020 115.8876 54.3657 41.3325 175.8338 72 D 4.9141 8.3274 120.3559 52.3251 43.9070 174.7111 73 D 5.0692 8.3767 121.8660 52.0759 41.9614 176.0790 74 A 3.9807 8.9340 129.1969 55.7424 18.4301 178.8970 75 Q 3.9427 7.4839 112.6245 59.2847 28.5142 179.4583 76 E 4.2751 8.5597 119.8603 57.7279 30.2841 177.1032 77 V 3.8993 7.6153 119.9207 62.7286 32.8138 175.7949 *78 A 4.3096 8.1514 122.5109 51.9797 20.0614 177.1923 79 S 4.3083 7.8106 113.4373 60.1325 63.0628 175.4901 80 R 4.7595 8.0798 116.7397 55.6297 29.7044 175.7261 81 I 4.1992 8.1049 117.9323 61.6979 37.6764 174.5524 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 S 8.32 4.20 0.00 3.75 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 2 W 7.99 4.61 0.00 3.80 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 3 D 8.69 4.98 0.00 2.76 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 4 V 7.74 3.96 2.12 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 1.10 0.00 0.00 0.98 0.00 0.00 5 I 7.76 3.74 1.92 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 1.08 0.59 1.00 0.00 0.00 6 K 8.92 4.42 0.00 1.90 2.00 0.00 1.79 0.00 0.00 1.84 0.00 0.00 2.98 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.54 1.46 7.81 7 H 7.74 4.78 0.00 3.27 3.42 0.00 5.66 0.00 0.00 0.00 0.00 6.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 P 0.00 4.41 0.00 1.93 1.87 0.00 3.80 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 2.14 2.26 0.00 9 H 8.40 4.24 0.00 3.08 3.17 0.00 5.70 0.00 0.00 0.00 0.00 6.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 V 8.25 4.14 1.99 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 0.80 0.00 0.00 0.86 0.00 0.00 11 T 7.73 4.64 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 1.03 0.00 0.00 12 E 8.81 3.74 0.00 2.02 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 0.00 2.38 2.42 0.00 13 K 8.08 3.73 0.00 1.79 1.82 0.00 1.72 0.00 0.00 1.82 0.00 0.00 2.98 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.50 1.53 7.81 14 A 7.49 3.99 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 15 M 7.96 3.90 0.00 1.92 2.13 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 2.54 2.79 0.00 16 N 7.78 3.70 0.00 2.75 2.51 0.00 0.00 7.04 7.38 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 17 D 7.91 4.60 0.00 2.89 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 18 M 7.33 4.32 0.00 2.12 1.95 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 2.52 2.39 0.00 19 D 7.99 4.39 0.00 2.49 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 20 F 8.59 4.71 0.00 3.04 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 21 Q 7.77 4.51 0.00 2.18 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.81 0.00 0.00 0.00 0.00 0.00 2.32 2.44 0.00 22 N 7.96 4.22 0.00 2.98 2.81 0.00 0.00 7.05 6.51 0.00 0.00 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 8.54 5.17 0.00 1.86 1.67 0.00 1.81 0.00 0.00 1.66 0.00 0.00 2.96 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.37 1.66 7.81 24 L 9.14 4.76 0.00 1.54 1.05 0.88 0.64 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 25 Q 8.02 5.16 0.00 2.04 1.92 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 2.29 2.27 0.00 26 F 9.44 5.07 0.00 2.91 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 27 A 8.95 5.02 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 28 V 9.32 5.00 2.22 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 0.80 0.00 0.00 0.99 0.00 0.00 29 D 8.76 4.60 0.00 3.05 2.24 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 30 D 8.75 4.49 0.00 2.72 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 31 R 7.00 4.08 0.00 0.69 1.76 0.00 2.33 0.00 0.00 2.99 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 1.04 0.00 32 A 7.91 5.36 1.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.32 4.87 0.00 4.04 4.01 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 34 K 8.56 4.01 0.00 1.83 1.92 0.00 1.68 0.00 0.00 1.98 0.00 0.00 3.12 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.54 1.53 7.81 35 G 8.09 3.68 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 E 8.04 4.05 0.00 2.24 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 2.36 2.36 0.00 37 V 8.23 3.56 2.20 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 0.95 0.00 0.00 1.00 0.00 0.00 38 A 8.36 3.93 1.37 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 0.00 0.00 0.00 39 D 8.29 4.29 0.00 2.70 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 40 A 7.80 3.94 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 41 V 7.78 3.52 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 0.94 0.00 0.00 0.48 0.00 0.00 42 E 8.09 4.04 0.00 2.20 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 2.34 2.62 0.00 43 E 8.41 4.14 0.00 1.92 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 2.34 2.36 0.00 44 Q 7.88 4.31 0.00 2.41 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.04 6.85 0.00 0.00 0.00 0.00 0.00 2.31 2.55 0.00 45 Y 8.16 4.43 0.00 2.99 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 46 D 8.54 4.42 0.00 2.75 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 47 V 7.31 4.96 2.12 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 1.29 0.00 0.00 0.99 0.00 0.00 48 T 8.67 4.65 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 1.22 0.00 0.00 49 V 8.87 4.12 2.19 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 0.77 0.00 0.00 0.94 0.00 0.00 50 E 9.46 4.59 0.00 2.00 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 2.26 2.38 0.00 51 Q 7.65 4.67 0.00 2.10 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.87 0.00 0.00 0.00 0.00 0.00 2.35 2.35 0.00 52 V 8.24 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 0.88 0.00 0.00 0.94 0.00 0.00 53 N 9.38 5.26 0.00 2.64 2.67 0.00 0.00 6.23 6.84 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 54 T 8.26 5.14 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 1.22 0.00 0.00 55 Q 8.38 4.48 0.00 2.14 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.98 0.00 0.00 0.00 0.00 0.00 2.24 2.31 0.00 56 N 8.80 4.92 0.00 2.63 2.74 0.00 0.00 7.13 7.54 0.00 0.00 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 T 8.63 4.13 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 58 M 8.39 4.64 0.00 2.00 2.06 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.58 2.49 0.00 59 D 8.00 4.83 0.00 2.67 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 0.00 0.00 0.00 0.00 60 G 8.37 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 61 E 7.63 4.47 0.00 1.92 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 2.29 2.40 0.00 62 K 8.19 4.90 0.00 1.78 1.77 0.00 1.58 0.00 0.00 1.56 0.00 0.00 2.74 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.34 1.50 7.81 63 K 9.02 4.97 0.00 1.76 1.57 0.00 1.41 0.00 0.00 1.33 0.00 0.00 2.88 0.00 0.00 2.74 0.00 0.00 0.00 0.00 1.30 1.41 7.81 64 A 9.32 5.21 1.24 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 0.00 0.00 65 V 9.01 4.59 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 1.02 0.00 0.00 0.93 0.00 0.00 66 V 9.02 4.72 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 0.71 0.00 0.00 0.99 0.00 0.00 67 R 8.90 4.94 0.00 1.91 1.79 0.00 3.16 0.00 0.00 3.18 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.74 0.00 68 L 8.56 4.84 0.00 1.60 1.62 0.96 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 69 S 8.71 4.61 0.00 3.93 4.09 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 70 E 8.89 3.98 0.00 1.99 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 2.33 2.35 0.00 71 D 7.60 4.72 0.00 2.72 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 72 D 8.33 4.91 0.00 2.76 2.54 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.38 5.07 0.00 2.63 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 74 A 8.93 3.98 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 75 Q 7.48 3.94 0.00 2.42 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.45 6.67 0.00 0.00 0.00 0.00 0.00 2.57 2.59 0.00 76 E 8.56 4.28 0.00 2.06 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 2.32 2.60 0.00 77 V 7.62 3.90 2.19 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 1.14 0.00 0.00 1.05 0.00 0.00 *78 A 8.15 4.31 1.30 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 0.00 0.00 0.00 0.00 0.00 0.00 79 S 7.81 4.31 0.00 4.16 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 R 8.08 4.76 0.00 1.94 2.04 0.00 3.08 0.00 0.00 3.32 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.59 0.00 81 I 8.10 4.20 2.02 0.00 0.00 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.89 0.98 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.