NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 G 3.9532 8.2014 109.7408 44.8357 0.0000 175.4927 3 G 3.2782 8.1651 108.9063 47.6503 0.0000 173.4958 4 F 4.6815 8.0571 116.5375 57.4683 40.9059 176.2892 5 C 4.1516 8.2500 122.3439 59.9330 40.2307 175.4804 6 E 3.8986 8.0588 119.6865 59.3511 29.1014 179.5801 7 V 3.5324 7.7495 118.7792 64.7418 31.3563 178.6368 8 C 3.4213 7.7337 119.0751 59.2033 40.5736 175.8295 9 K 3.8529 7.7002 119.5736 59.2952 31.5255 179.4388 10 K 3.8518 7.8221 118.7633 59.3520 31.8672 179.1577 11 L 4.0116 8.0618 120.6689 58.2423 42.0948 179.2001 12 V 3.7352 8.2040 118.6612 65.7592 31.2241 177.9631 13 G 3.8936 8.3113 105.0993 47.8474 0.0000 174.5492 14 Y 4.2069 8.2864 122.3424 60.3640 38.7961 178.1730 15 L 4.1515 8.5373 121.6940 57.0160 41.5933 178.6634 16 D 4.9885 8.4424 118.5621 53.6124 39.9182 177.5294 17 R 4.5568 7.4710 113.4593 56.0420 30.6557 174.9695 18 N 4.7191 7.7792 114.7502 52.3286 38.3354 173.6707 19 L 4.5186 7.8389 121.6300 53.7717 43.7055 176.7271 *20 E 4.4219 8.0786 119.1054 55.3217 30.8235 178.5342 21 K 4.2717 8.4136 118.0168 57.5000 31.9014 177.0502 22 N 4.7797 7.8244 113.6839 53.9517 39.4575 174.9942 23 S 4.4001 7.3797 112.8792 59.6622 63.6287 175.0629 24 T 4.1818 8.8571 115.3230 61.3385 70.6031 175.9759 25 K 3.9770 8.5313 121.2325 59.5723 31.9831 179.3531 26 Q 3.9496 8.0182 119.4069 59.3666 29.0790 178.1342 27 E 3.9802 8.1571 119.4894 59.3295 29.4466 179.5088 28 I 3.7276 7.8781 120.0158 64.0854 37.3215 177.9992 29 L 3.8975 8.2368 121.3512 58.2896 41.7578 178.8492 30 A 4.0202 8.2234 120.4060 55.2639 18.3707 179.5240 31 A 3.9711 8.0543 119.2178 55.1935 18.2421 179.8042 32 L 4.0440 8.2910 117.1091 57.8434 41.8400 178.8379 33 E 4.4008 8.1216 117.4530 57.6609 29.5485 178.2698 34 K 4.7040 7.7573 123.3502 57.1738 33.6003 183.8152 35 G 4.0801 8.1754 104.5966 48.7291 0.0000 175.1254 36 C 4.3701 8.3714 118.5644 59.7428 40.0119 175.8330 37 S 3.9106 7.6136 113.0401 60.0006 62.7526 174.7446 38 F 4.4390 7.5253 119.7308 57.3403 39.5498 176.0960 39 L 4.2175 7.2572 120.5793 53.1770 42.3272 175.0548 40 P 4.3967 0.0000 0.0000 63.0115 32.2481 177.1456 41 D 4.4236 9.0863 121.9994 57.5764 40.5427 177.9088 42 P 4.2889 0.0000 0.0000 65.1106 31.5983 177.2703 43 Y 4.3362 8.2577 114.4929 58.7162 38.0439 177.6100 44 Q 4.0089 7.9924 120.1199 59.1387 29.0149 178.7942 45 K 4.1753 8.0231 118.9039 59.2714 32.1248 179.2094 46 Q 4.0962 8.0937 119.5982 59.2634 29.1650 178.2488 47 C 4.3302 8.7917 119.9618 60.1234 44.8232 175.0937 48 D 4.3895 8.4345 120.5008 57.6358 40.4471 178.9602 49 Q 3.9641 8.1523 119.4843 59.0992 29.1376 177.5543 50 F 3.3089 8.6620 122.1156 61.3919 39.1656 177.2866 51 V 3.1709 8.2802 117.4939 65.8311 31.0817 177.7559 52 A 3.9164 7.8285 119.4494 55.1491 18.2944 178.8533 53 E 3.9990 7.9453 116.4993 58.0683 30.0034 177.3026 54 Y 4.3434 7.3761 114.3634 57.0374 38.7965 176.8687 55 E 3.8081 7.7472 122.7908 58.8279 29.8125 176.8922 56 P 4.2167 0.0000 0.0000 65.9198 31.4788 179.1053 57 V 3.7092 7.6937 110.4411 64.1294 31.4560 178.5323 58 L 4.0136 8.1415 119.0817 57.8034 41.3265 179.5112 59 I 3.7037 7.8122 119.6329 64.5872 36.8577 178.4291 60 E 3.9282 7.8148 117.5586 59.2768 29.4653 178.8663 61 I 4.0014 7.8800 118.7069 63.7377 37.9582 177.7150 62 L 4.6295 7.7601 119.8879 56.6686 41.5046 179.3314 63 V 3.7998 7.3081 111.4201 63.5611 31.5116 177.3866 64 E 4.3727 8.0278 117.7384 57.0445 30.6661 176.8226 65 V 4.3572 6.7850 114.4239 61.3847 33.5783 172.8992 66 M 4.7527 8.5621 120.1198 54.5842 33.3948 175.6954 67 D 4.4343 8.0557 120.0213 53.5177 42.3316 174.3388 68 P 4.2584 0.0000 0.0000 66.0682 31.5099 178.7790 69 S 4.1416 8.0410 113.1932 61.4636 62.8115 176.5162 70 F 4.0816 8.7296 123.3311 61.2111 39.2479 177.0716 71 V 3.4822 8.0813 118.1393 66.6145 31.2701 177.4662 72 C 4.3155 8.2298 115.8543 59.5579 36.2874 175.7613 73 L 3.9523 7.9084 122.1191 58.1137 41.4955 178.9585 74 K 3.6896 7.7093 119.1831 59.2342 32.1226 177.9447 75 I 3.8753 7.5529 110.4306 62.1540 37.7648 176.7759 76 G 4.0314 8.0009 109.3792 45.1696 0.0000 174.3982 77 A 4.1972 7.9152 122.4515 54.2379 18.5904 178.6332 78 C 4.8351 7.8918 113.9979 54.4892 40.0310 172.3055 79 P 4.4800 0.0000 0.0000 62.5331 31.2007 176.3820 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 2 G 8.20 3.95 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 0.00 0.00 0.00 3 G 8.17 3.28 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 0.00 4 F 8.06 4.68 0.00 3.02 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 5 C 8.25 4.15 0.00 3.14 3.12 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 0.00 6 E 8.06 3.90 0.00 2.09 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 0.00 2.40 2.34 0.00 7 V 7.75 3.53 2.49 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 0.79 0.00 0.00 1.09 0.00 0.00 8 C 7.73 3.42 0.00 2.02 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 9 K 7.70 3.85 0.00 1.81 1.79 0.00 1.70 0.00 0.00 1.62 0.00 0.00 3.06 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.41 1.56 7.81 10 K 7.82 3.85 0.00 1.70 1.64 0.00 0.61 0.00 0.00 1.02 0.00 0.00 2.62 0.00 0.00 2.57 0.00 0.00 0.00 0.00 1.27 1.36 7.81 11 L 8.06 4.01 0.00 1.82 1.75 1.06 1.42 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 12 V 8.20 3.74 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 0.96 0.00 0.00 1.02 0.00 0.00 13 G 8.31 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 0.00 0.00 0.00 14 Y 8.29 4.21 0.00 3.15 3.21 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 0.00 0.00 0.00 0.00 15 L 8.54 4.15 0.00 2.02 1.69 1.18 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 16 D 8.44 4.99 0.00 2.83 2.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 R 7.47 4.56 0.00 1.81 1.91 0.00 2.97 0.00 0.00 3.22 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.34 0.00 18 N 7.78 4.72 0.00 2.71 2.70 0.00 0.00 6.12 6.67 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 19 L 7.84 4.52 0.00 1.66 1.57 0.91 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 *20 E 8.08 4.42 0.00 1.95 1.83 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 2.21 2.12 0.00 21 K 8.41 4.27 0.00 1.77 1.75 0.00 1.76 0.00 0.00 1.63 0.00 0.00 2.89 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.36 0.99 7.81 22 N 7.82 4.78 0.00 2.65 2.83 0.00 0.00 7.03 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 23 S 7.38 4.40 0.00 3.94 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 24 T 8.86 4.18 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 1.21 0.00 0.00 25 K 8.53 3.98 0.00 1.82 1.90 0.00 1.67 0.00 0.00 1.75 0.00 0.00 2.89 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.53 1.50 7.81 26 Q 8.02 3.95 0.00 2.16 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.91 0.00 0.00 0.00 0.00 0.00 2.43 2.52 0.00 27 E 8.16 3.98 0.00 2.24 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 2.33 2.35 0.00 28 I 7.88 3.73 2.01 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 1.41 0.64 0.92 0.00 0.00 29 L 8.24 3.90 0.00 1.82 1.93 0.98 1.36 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 30 A 8.22 4.02 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.05 3.97 1.41 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 0.00 0.00 0.00 32 L 8.29 4.04 0.00 1.76 1.76 0.92 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 33 E 8.12 4.40 0.00 2.01 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 0.00 2.33 2.51 0.00 34 K 7.76 4.70 0.00 1.85 1.78 0.00 1.81 0.00 0.00 1.65 0.00 0.00 2.87 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.27 1.29 7.81 35 G 8.18 4.08 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 0.00 0.00 0.00 0.00 0.00 0.00 36 C 8.37 4.37 0.00 3.05 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 37 S 7.61 3.91 0.00 3.73 3.83 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 38 F 7.53 4.44 0.00 2.11 2.60 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.26 4.22 0.00 1.76 1.59 0.87 1.42 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 40 P 0.00 4.40 0.00 2.41 2.07 0.00 3.50 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.13 0.00 41 D 9.09 4.42 0.00 2.77 2.75 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 42 P 0.00 4.29 0.00 1.84 1.99 0.00 3.78 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 2.03 2.16 0.00 43 Y 8.26 4.34 0.00 3.18 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 44 Q 7.99 4.01 0.00 2.11 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.03 6.80 0.00 0.00 0.00 0.00 0.00 2.58 2.65 0.00 45 K 8.02 4.18 0.00 1.79 1.89 0.00 1.70 0.00 0.00 1.76 0.00 0.00 2.90 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.54 1.45 7.81 46 Q 8.09 4.10 0.00 2.18 2.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.13 6.85 0.00 0.00 0.00 0.00 0.00 2.74 2.62 0.00 47 C 8.79 4.33 0.00 3.23 3.38 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 0.00 0.00 0.00 0.00 48 D 8.43 4.39 0.00 2.94 2.76 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 49 Q 8.15 3.96 0.00 2.39 2.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.72 0.00 0.00 0.00 0.00 0.00 2.60 2.50 0.00 50 F 8.66 3.31 0.00 2.78 3.19 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 51 V 8.28 3.17 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 0.97 0.00 0.00 52 A 7.83 3.92 1.34 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 53 E 7.95 4.00 0.00 1.93 1.95 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 1.78 2.11 0.00 54 Y 7.38 4.34 0.00 2.27 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 55 E 7.75 3.81 0.00 2.13 1.88 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 2.27 2.29 0.00 56 P 0.00 4.22 0.00 2.14 2.05 0.00 3.50 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 2.05 2.13 0.00 57 V 7.69 3.71 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 0.78 0.00 0.00 1.05 0.00 0.00 58 L 8.14 4.01 0.00 1.88 1.71 0.64 0.77 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 59 I 7.81 3.70 1.99 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.84 0.91 0.00 0.00 60 E 7.81 3.93 0.00 1.97 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 0.00 2.48 2.46 0.00 61 I 7.88 4.00 1.91 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 1.63 1.68 1.04 0.00 0.00 62 L 7.76 4.63 0.00 1.77 1.74 0.97 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 63 V 7.31 3.80 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 0.74 0.00 0.00 0.98 0.00 0.00 64 E 8.03 4.37 0.00 2.09 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 0.00 2.31 2.48 0.00 65 V 6.78 4.36 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 0.95 0.00 0.00 0.98 0.00 0.00 66 M 8.56 4.75 0.00 1.99 2.08 0.00 0.00 0.00 0.00 0.00 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.49 0.00 67 D 8.06 4.43 0.00 2.82 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 68 P 0.00 4.26 0.00 2.20 2.26 0.00 3.67 0.00 0.00 4.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.20 0.00 69 S 8.04 4.14 0.00 3.91 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 70 F 8.73 4.08 0.00 3.18 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 71 V 8.08 3.48 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 1.02 0.00 0.00 1.08 0.00 0.00 72 C 8.23 4.32 0.00 3.03 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 73 L 7.91 3.95 0.00 1.76 1.72 0.95 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 74 K 7.71 3.69 0.00 0.79 1.41 0.00 1.92 0.00 0.00 1.81 0.00 0.00 3.09 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.37 1.28 7.81 75 I 7.55 3.88 2.09 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.81 1.02 0.00 0.00 76 G 8.00 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 0.00 0.00 0.00 0.00 77 A 7.92 4.20 1.09 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 0.00 0.00 78 C 7.89 4.84 0.00 2.93 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 79 P 0.00 4.48 0.00 2.19 2.05 0.00 3.81 0.00 0.00 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 2.10 0.00 * Residues marked with a * may have inaccurate shift predictions.