NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 5 D 4.6227 8.3649 120.1915 53.9998 42.7302 176.0224 6 D 4.3650 8.6723 126.3695 57.1030 40.9343 177.2587 7 D 4.5362 9.0818 119.9784 57.1031 41.2167 177.8139 8 D 4.4810 8.2176 119.0384 56.3983 40.9719 178.9378 9 K 3.9422 7.7779 118.8896 59.1878 32.0139 179.0447 10 K 4.0011 8.1046 119.3144 60.1005 32.1121 178.4178 11 T 3.7716 7.7752 115.7674 66.9860 68.2855 176.2001 12 N 4.2545 8.2595 117.9589 55.6653 38.6287 177.2914 13 W 4.4623 7.9944 120.4637 60.2186 29.1626 178.6167 14 L 3.7150 8.2496 118.7930 57.3980 40.9503 179.7689 15 K 3.8313 8.1715 118.7421 59.3179 31.9402 179.3095 16 R 3.8226 8.2164 119.2827 59.5551 29.8548 178.4598 17 I 3.6631 8.1350 119.9847 64.7346 36.8315 177.8470 18 Y 3.8253 7.9381 119.3207 60.3494 38.6247 177.5297 19 R 4.0326 7.7429 119.1575 59.1279 30.4224 178.2051 20 V 4.2180 7.8259 109.5829 61.1021 32.0703 176.1951 21 R 4.3915 7.1140 117.5037 53.2932 30.8416 173.7265 22 P 4.3912 0.0000 0.0000 61.6178 32.6655 175.3651 23 C 3.7566 8.8314 117.4718 59.3566 31.5982 175.3677 24 V 3.6031 8.6171 121.2550 64.0226 31.0520 177.2657 25 K 3.7131 7.4423 120.5572 58.4968 32.9124 177.3636 26 C 4.1358 7.7538 113.2339 58.7471 30.3159 175.2136 27 K 4.0104 7.9781 117.5959 56.8235 29.8520 175.3267 28 V 4.1277 7.2373 114.3903 64.0521 33.5917 175.6380 29 A 4.0494 7.8534 122.1963 51.8759 18.6727 175.3742 30 P 4.5864 0.0000 0.0000 62.2164 32.2313 176.4163 31 R 4.5125 7.7026 118.3795 55.5747 31.2018 176.3663 32 D 4.9610 8.9853 121.1734 54.8157 42.5741 174.7417 33 W 5.4177 8.1734 118.2432 56.1630 31.0174 173.2500 34 K 4.5629 8.8201 118.6269 55.7357 35.6395 175.0027 35 V 4.8809 8.4636 121.7966 60.5547 33.4801 175.8995 36 K 4.4476 9.1207 123.1824 55.9031 36.0107 178.2222 37 N 4.0903 9.3593 123.1019 53.9806 37.9084 174.9677 38 K 4.7534 6.9958 114.2080 56.0393 34.3272 175.3696 39 H 5.3508 8.5855 117.5123 53.9086 32.5112 172.5965 40 L 4.7331 9.1884 124.2863 53.8662 43.8466 175.1180 41 R 4.7802 8.7757 127.7623 55.2713 31.4890 174.8889 42 I 4.6902 8.6701 128.7758 60.0552 38.6953 175.5643 43 Y 4.8991 8.5601 125.3700 57.6986 38.3449 176.2227 44 N 4.5986 9.4600 118.9016 55.6754 39.1830 175.3722 45 M 5.0977 7.7887 116.4940 52.6967 35.6390 174.6730 46 C 4.8777 8.3013 115.9711 57.8757 31.9024 174.6720 47 K 4.0316 8.5296 121.1041 59.8908 31.8534 178.6888 48 T 3.8901 7.9335 115.5282 67.0250 68.4487 176.2379 49 C 4.2013 8.0736 118.0528 62.5734 28.3212 175.7635 50 F 4.2472 8.3543 122.2886 61.5760 39.1668 176.9921 51 N 4.0330 8.5859 116.4626 55.9821 38.2558 176.9813 52 N 4.2294 7.9803 118.5970 56.7121 39.1443 176.8147 53 S 4.1448 8.3877 116.0794 61.8065 62.5409 176.6671 54 I 3.5740 7.0915 121.8244 64.2218 36.9107 177.7448 55 D 4.4683 7.7164 118.4222 56.7116 40.7458 178.0193 56 I 4.2565 7.7394 110.7643 60.1227 38.2343 176.4518 57 G 3.7374 7.5214 108.2316 46.1652 0.0000 172.6604 58 D 4.5998 8.0299 119.3235 52.8004 41.8146 175.5400 59 D 4.3155 8.3733 125.1621 53.1713 40.1271 177.9657 60 T 3.5802 8.0446 118.1366 67.3345 68.2673 174.6384 61 Y 4.5517 7.5965 114.2841 58.0889 38.3628 175.5896 62 H 4.3876 8.0507 117.9507 56.1440 29.4489 174.6608 63 G 4.4743 7.8392 108.4709 43.9753 0.0000 171.4930 64 H 5.1949 7.6294 114.4770 54.4456 31.0860 172.8147 65 V 4.2820 8.6507 120.3608 61.1697 33.8604 174.0811 66 D 5.1605 8.4801 127.5193 53.3329 42.3093 175.7953 67 W 4.9019 9.3473 122.3354 54.4184 32.8608 174.6059 68 L 4.2706 8.8042 126.8583 55.6077 41.6205 176.7519 69 M 4.1536 8.8371 125.9973 56.8860 32.3427 175.8405 70 Y 4.8116 7.6043 114.8245 55.6544 41.2242 175.5931 71 A 4.2120 9.2279 124.5793 54.0180 18.7981 177.6008 72 D 5.0218 8.0721 114.6077 52.3563 43.6710 175.8234 73 S 4.4266 8.6110 118.8812 58.4498 63.2166 173.8094 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 D 8.36 4.62 0.00 2.66 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 6 D 8.67 4.37 0.00 2.84 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 7 D 9.08 4.54 0.00 2.93 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 8 D 8.22 4.48 0.00 2.96 2.68 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 9 K 7.78 3.94 0.00 2.10 1.97 0.00 1.73 0.00 0.00 1.64 0.00 0.00 2.91 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.46 1.46 7.81 10 K 8.10 4.00 0.00 1.93 1.84 0.00 1.86 0.00 0.00 1.87 0.00 0.00 3.11 0.00 0.00 3.18 0.00 0.00 0.00 0.00 1.55 1.58 7.81 11 T 7.78 3.77 4.32 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 1.12 0.00 0.00 12 N 8.26 4.25 0.00 2.56 2.65 0.00 0.00 7.01 7.09 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 13 W 7.99 4.46 0.00 3.61 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 14 L 8.25 3.72 0.00 1.65 1.45 0.82 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 15 K 8.17 3.83 0.00 1.84 1.77 0.00 1.57 0.00 0.00 1.45 0.00 0.00 2.80 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.29 1.46 7.81 16 R 8.22 3.82 0.00 1.77 2.16 0.00 2.80 0.00 0.00 3.04 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.64 0.00 17 I 8.13 3.66 1.67 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.87 0.65 0.00 0.00 18 Y 7.94 3.83 0.00 2.83 2.98 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 19 R 7.74 4.03 0.00 2.05 2.05 0.00 3.29 0.00 0.00 3.21 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.68 0.00 20 V 7.83 4.22 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 0.86 0.00 0.00 0.99 0.00 0.00 21 R 7.11 4.39 0.00 1.85 1.86 0.00 3.21 0.00 0.00 3.33 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.53 0.00 22 P 0.00 4.39 0.00 2.05 2.03 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 1.96 1.92 0.00 23 C 8.83 3.76 0.00 3.05 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 24 V 8.62 3.60 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 0.76 0.00 0.00 1.00 0.00 0.00 25 K 7.44 3.71 0.00 1.44 1.66 0.00 1.24 0.00 0.00 1.57 0.00 0.00 3.09 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.34 1.38 7.81 26 C 7.75 4.14 0.00 3.13 3.15 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 0.00 27 K 7.98 4.01 0.00 1.94 1.97 0.00 1.75 0.00 0.00 1.60 0.00 0.00 2.89 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.33 1.31 7.81 28 V 7.24 4.13 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 0.78 0.00 0.00 0.95 0.00 0.00 29 A 7.85 4.05 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 30 P 0.00 4.59 0.00 2.22 1.93 0.00 3.74 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 2.15 2.15 0.00 31 R 7.70 4.51 0.00 1.87 2.20 0.00 3.20 0.00 0.00 3.53 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.51 0.00 32 D 8.99 4.96 0.00 2.88 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 33 W 8.17 5.42 0.00 3.54 3.16 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 34 K 8.82 4.56 0.00 1.77 1.89 0.00 1.32 0.00 0.00 1.82 0.00 0.00 2.92 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.29 1.40 7.81 35 V 8.46 4.88 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 1.00 0.00 0.00 1.00 0.00 0.00 36 K 9.12 4.45 0.00 1.90 1.95 0.00 1.42 0.00 0.00 1.69 0.00 0.00 2.93 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.33 1.42 7.81 37 N 9.36 4.09 0.00 3.00 2.56 0.00 0.00 6.14 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 38 K 7.00 4.75 0.00 1.64 2.09 0.00 1.67 0.00 0.00 1.73 0.00 0.00 2.99 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.48 1.47 7.81 39 H 8.59 5.35 0.00 3.13 3.28 0.00 5.79 0.00 0.00 0.00 0.00 6.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 L 9.19 4.73 0.00 1.69 1.59 0.86 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 41 R 8.78 4.78 0.00 1.93 1.79 0.00 2.82 0.00 0.00 2.66 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.57 1.25 0.00 42 I 8.67 4.69 2.15 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.90 1.17 0.00 0.00 43 Y 8.56 4.90 0.00 3.10 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 44 N 9.46 4.60 0.00 3.09 3.01 0.00 0.00 7.12 7.21 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 45 M 7.79 5.10 0.00 2.14 2.07 0.00 0.00 0.00 0.00 0.00 2.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.74 2.54 0.00 46 C 8.30 4.88 0.00 3.21 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 47 K 8.53 4.03 0.00 1.91 1.88 0.00 1.62 0.00 0.00 1.78 0.00 0.00 3.02 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.52 1.66 7.81 48 T 7.93 3.89 4.27 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 1.22 0.00 0.00 49 C 8.07 4.20 0.00 3.02 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 50 F 8.35 4.25 0.00 3.14 3.20 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 0.00 51 N 8.59 4.03 0.00 2.72 2.79 0.00 0.00 6.73 6.46 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 52 N 7.98 4.23 0.00 2.93 3.01 0.00 0.00 6.88 7.46 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 53 S 8.39 4.14 0.00 4.26 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 0.00 54 I 7.09 3.57 1.78 0.00 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.91 0.24 0.80 0.00 0.00 55 D 7.72 4.47 0.00 2.81 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 56 I 7.74 4.26 1.87 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 1.64 0.59 0.97 0.00 0.00 57 G 7.52 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 58 D 8.03 4.60 0.00 2.64 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 59 D 8.37 4.32 0.00 2.74 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 60 T 8.04 3.58 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 0.38 0.00 0.00 61 Y 7.60 4.55 0.00 3.15 3.13 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 62 H 8.05 4.39 0.00 3.37 3.36 0.00 5.67 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 63 G 7.84 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 0.00 0.00 0.00 0.00 64 H 7.63 5.19 0.00 3.21 3.32 0.00 5.47 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 65 V 8.65 4.28 2.15 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 0.27 0.00 0.00 0.92 0.00 0.00 66 D 8.48 5.16 0.00 2.46 2.50 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 67 W 9.35 4.90 0.00 3.32 3.07 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 68 L 8.80 4.27 0.00 1.74 1.66 1.04 1.07 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 69 M 8.84 4.15 0.00 1.41 1.60 0.00 0.00 0.00 0.00 0.00 nan 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.60 2.39 0.00 70 Y 7.60 4.81 0.00 2.95 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 71 A 9.23 4.21 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 0.00 0.00 0.00 0.00 0.00 72 D 8.07 5.02 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 73 S 8.61 4.43 0.00 4.02 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