NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 C 4.4653 8.4393 120.6426 57.2498 43.7848 173.3717 2 S 4.4550 7.7904 117.1937 57.2795 63.2336 174.9595 3 C 5.0630 8.6472 125.4059 54.2727 47.4518 174.8923 4 S 4.1515 8.8077 117.5467 60.8365 62.0273 174.2448 5 S 4.6067 7.6841 114.6131 55.9679 64.0769 174.4589 6 L 3.9103 8.6257 128.1366 57.4017 41.4819 177.6412 7 M 4.0959 7.3811 115.7208 55.7450 32.4711 175.3950 8 D 4.4156 7.5991 117.3224 55.3372 40.9579 174.4276 9 K 3.9917 8.7135 116.6883 58.0533 33.5291 178.3888 10 E 3.5855 7.4941 119.1713 59.3518 29.6611 179.6812 11 C 3.4970 7.5971 117.5838 58.5635 42.7360 175.3866 12 V 3.2171 6.6385 119.6265 65.8427 31.0200 177.4353 13 Y 4.3842 6.4898 115.9536 60.8170 37.3542 178.5048 14 F 4.7292 6.7341 117.9368 60.2668 38.9246 175.1067 15 C 4.4321 7.7535 114.8771 57.4070 39.9310 172.9113 16 H 4.0648 7.8283 113.8904 57.6031 25.8342 176.1599 17 L 4.5392 7.8104 115.9046 55.6404 41.2313 177.9027 18 D 4.0991 7.8388 115.2568 54.4627 39.5028 171.9663 19 I 2.6426 7.2989 113.0667 60.7543 38.2388 177.6579 20 I 3.4046 5.6760 126.2102 57.8067 36.6885 175.5108 21 W 4.5083 6.9591 120.1396 56.7514 27.7003 177.0046 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 C 8.44 4.47 0.00 2.88 3.14 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 2 S 7.79 4.45 0.00 4.05 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 3 C 8.65 5.06 0.00 3.06 2.93 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 4 S 8.81 4.15 0.00 3.87 3.89 0.00 0.00 0.00 0.00 0.00 0.00 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 S 7.68 4.61 0.00 3.81 3.63 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 6 L 8.63 3.91 0.00 1.62 1.68 0.90 0.94 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 7 M 7.38 4.10 0.00 1.96 2.02 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 2.53 2.42 0.00 8 D 7.60 4.42 0.00 2.70 2.42 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 9 K 8.71 3.99 0.00 1.63 1.50 0.00 1.67 0.00 0.00 1.55 0.00 0.00 2.79 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.24 1.51 7.81 10 E 7.49 3.59 0.00 1.92 2.04 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 2.42 2.31 0.00 11 C 7.60 3.50 0.00 2.93 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 12 V 6.64 3.22 1.68 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 0.74 0.00 0.00 0.73 0.00 0.00 13 Y 6.49 4.38 0.00 2.91 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 14 F 6.73 4.73 0.00 2.95 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 C 7.75 4.43 0.00 3.03 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 16 H 7.83 4.06 0.00 3.35 3.47 0.00 5.62 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 17 L 7.81 4.54 0.00 1.75 1.70 0.93 1.13 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 18 D 7.84 4.10 0.00 2.61 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 19 I 7.30 2.64 1.63 0.00 0.00 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.95 -0.24 0.96 0.00 0.00 20 I 5.68 3.40 1.46 0.00 0.00 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.78 1.00 0.00 0.00 21 W 6.96 4.51 0.00 3.34 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