NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 25 N 4.7289 8.4249 117.7896 52.0377 38.1704 172.4660 26 I 3.7203 8.1416 125.2361 60.0330 37.8025 174.9776 27 I 4.3421 8.8806 124.8420 57.6238 37.5908 172.4363 28 L 4.1494 8.3302 127.2255 53.2256 42.9476 176.0845 29 P 4.2108 0.0000 0.0000 66.1194 31.3369 178.8473 30 L 4.0402 7.9593 116.5611 57.5848 41.5283 179.2350 31 A 4.1378 7.8364 120.4958 54.5113 18.2391 179.0414 32 L 3.8040 7.7838 118.3773 58.4815 42.4537 179.0253 33 I 3.5276 7.4140 119.3914 64.2660 36.9382 177.5902 34 D 4.6538 8.2427 121.6738 58.3840 40.7866 179.3722 35 K 4.0256 7.7955 122.2157 59.6801 31.8013 179.6039 36 C 4.6635 8.3295 114.2966 59.5811 28.1805 173.5116 37 I 3.9196 7.1241 122.8254 63.1936 36.8733 176.4502 38 G 3.9633 9.7187 114.9188 45.1997 0.0000 172.2076 39 N 5.1107 8.0876 116.9220 50.8328 42.3296 173.8113 40 R 4.7225 8.4402 121.1203 56.4818 31.5392 175.2172 41 I 4.7829 9.2406 118.9726 59.2840 41.8493 173.1046 42 Y 5.0542 8.9193 123.2382 55.7207 41.3653 174.1902 43 V 4.9975 8.5060 126.7800 61.1302 34.5231 174.2489 44 V 4.4286 8.9074 129.4235 61.9722 32.4714 175.4155 45 M 4.9236 8.7936 128.3814 54.0617 33.4746 176.5316 46 K 3.9051 8.9994 120.8886 57.8638 32.6915 177.8351 47 G 3.8954 8.7193 111.8580 45.2524 0.0000 172.7598 48 D 4.5443 7.9707 115.7609 55.0277 38.5504 173.3703 49 K 4.5869 7.9199 117.1458 55.0969 34.4440 175.6882 50 E 5.0420 8.2988 122.3527 54.6531 34.3516 174.7635 51 F 4.9990 8.5892 120.9880 55.9722 43.2904 173.4434 52 S 5.1262 8.9625 119.4752 57.1714 64.1531 173.1499 53 G 4.3326 8.6663 112.3679 45.7815 0.0000 172.0704 54 V 4.6536 8.6848 121.2054 61.4573 32.8974 174.8161 55 L 4.4700 9.2018 131.5978 55.3656 42.3961 177.1940 56 R 4.0294 8.8229 125.4182 56.9061 32.3991 176.1886 57 G 4.2123 7.8021 104.5376 46.4024 0.0000 171.7388 58 F 5.4133 7.9909 114.1219 56.3832 40.6606 172.1356 59 D 4.6974 8.6311 117.9713 51.0197 42.3720 176.1947 60 E 3.9298 8.4467 116.2291 58.9759 29.6322 177.2676 61 Y 4.2439 7.8493 116.6142 57.7154 37.8803 175.9489 62 V 3.2749 8.3095 119.1752 63.6182 31.0141 171.4183 63 N 4.9273 8.3514 114.8311 53.4827 39.5292 173.9921 64 M 5.3151 9.0816 121.6989 53.6400 37.1475 174.2189 65 V 4.8113 8.6379 121.5847 61.3349 33.8108 174.4887 66 L 5.3434 8.7562 127.4764 53.1055 45.3311 175.2953 67 D 5.0733 8.7006 120.7989 51.8269 44.9107 174.9469 68 D 4.4642 8.0425 116.8427 55.4366 39.9355 173.2896 69 V 4.6101 8.1322 120.1929 61.6433 34.4414 175.1865 70 Q 4.8562 9.0959 126.9405 54.0843 31.3485 174.1685 71 E 4.3283 8.9136 126.6215 55.4668 30.7320 175.1940 72 Y 4.6278 8.4116 125.3111 57.3785 40.5590 174.6462 73 G 4.2954 8.0201 106.7963 45.8049 0.0000 171.8562 74 F 5.3869 8.7712 120.3332 56.0819 41.7544 176.0186 75 K 4.7265 8.7265 126.2681 53.2251 34.8146 173.4137 76 A 4.0980 9.0086 130.0993 53.7376 19.6421 178.1208 77 D 4.8604 7.7423 112.1759 52.4963 37.4065 180.3204 *89 K 4.5887 8.5188 124.3995 57.4414 34.7523 174.2327 90 R 3.7738 8.9779 123.2588 58.8844 30.1430 173.9635 91 V 4.4009 8.2399 125.0849 58.2737 34.5965 171.2646 92 M 3.7398 8.8620 125.3973 55.7475 32.0914 176.0482 93 V 4.2404 8.1517 119.3091 61.1106 33.0899 175.2000 94 N 4.4799 7.1301 117.2473 52.9424 42.2416 172.8628 95 R 5.0970 8.5893 121.2439 54.4592 33.1741 174.9904 96 L 4.9321 8.9699 121.9461 52.2179 46.7977 178.1053 97 E 4.7545 8.6402 118.7223 56.7997 28.4110 179.6022 98 T 4.5968 8.6789 129.5771 64.3534 68.6139 172.4960 99 I 4.5748 8.6275 119.8902 58.8193 41.5168 173.8979 100 L 5.0874 8.2864 124.3921 53.4489 43.6993 175.1753 101 L 4.4552 8.7287 127.0447 53.0771 43.8207 176.0631 102 S 4.6638 8.6072 119.0159 57.7449 63.1459 175.1331 103 G 4.1178 9.3605 117.1136 47.8143 0.0000 175.1284 104 N 4.4436 7.7197 115.3011 55.3562 38.6935 175.0530 105 N 4.9250 8.2183 115.2065 52.8576 39.8409 173.5645 106 V 4.2082 7.6788 116.5650 62.7605 32.5365 175.0316 107 A 4.6263 8.6986 128.0905 53.7439 20.5526 176.5896 108 M 4.6993 7.6047 112.1981 54.7625 35.9958 173.2405 109 L 5.0646 8.3599 124.1597 53.5261 45.4468 175.2687 110 V 4.3255 9.6103 127.8311 60.4253 33.1861 173.0661 111 P 4.3088 0.0000 0.0000 63.3126 31.6821 177.2864 112 G 3.9769 8.4320 111.8112 46.3875 0.0000 173.2251 113 G 3.7060 7.7898 109.0702 45.7631 0.0000 171.9581 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 25 N 8.42 4.73 0.00 2.76 2.73 0.00 0.00 6.75 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 26 I 8.14 3.72 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.87 0.91 0.00 0.00 27 I 8.88 4.34 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.73 0.91 0.00 0.00 28 L 8.33 4.15 0.00 1.69 1.63 0.93 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 0.00 0.00 0.00 0.00 0.00 0.00 29 P 0.00 4.21 0.00 2.14 2.11 0.00 3.60 0.00 0.00 3.76 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 30 L 7.96 4.04 0.00 1.75 1.91 0.96 1.10 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 31 A 7.84 4.14 1.36 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 32 L 7.78 3.80 0.00 1.60 1.85 0.89 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 33 I 7.41 3.53 0.89 0.00 0.00 0.64 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 0.28 -0.35 0.00 0.00 34 D 8.24 4.65 0.00 3.14 2.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 K 7.80 4.03 0.00 1.92 1.73 0.00 1.85 0.00 0.00 1.70 0.00 0.00 2.99 0.00 0.00 2.76 0.00 0.00 0.00 0.00 1.40 1.37 7.81 36 C 8.33 4.66 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 37 I 7.12 3.92 2.09 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.48 0.96 0.00 0.00 38 G 9.72 3.96 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 0.00 0.00 0.00 39 N 8.09 5.11 0.00 2.76 2.72 0.00 0.00 6.60 8.32 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 40 R 8.44 4.72 0.00 1.94 1.84 0.00 3.17 0.00 0.00 3.48 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.86 0.00 41 I 9.24 4.78 1.90 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 1.26 0.71 0.91 0.00 0.00 42 Y 8.92 5.05 0.00 3.09 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 43 V 8.51 5.00 2.13 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 1.00 0.00 0.00 0.93 0.00 0.00 44 V 8.91 4.43 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.00 0.00 1.13 0.00 0.00 45 M 8.79 4.92 0.00 2.06 2.25 0.00 0.00 0.00 0.00 0.00 2.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.97 3.01 0.00 46 K 9.00 3.91 0.00 1.89 1.78 0.00 1.81 0.00 0.00 1.90 0.00 0.00 2.96 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.50 1.44 7.81 47 G 8.72 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 0.00 0.00 0.00 48 D 7.97 4.54 0.00 2.92 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 49 K 7.92 4.59 0.00 1.83 1.55 0.00 1.74 0.00 0.00 1.96 0.00 0.00 2.94 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.44 1.50 7.81 50 E 8.30 5.04 0.00 1.86 1.66 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 2.34 2.42 0.00 51 F 8.59 5.00 0.00 2.87 2.82 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 52 S 8.96 5.13 0.00 4.31 4.06 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 53 G 8.67 4.33 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 0.00 54 V 8.68 4.65 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 0.93 0.00 0.00 0.96 0.00 0.00 55 L 9.20 4.47 0.00 1.77 1.73 1.10 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 56 R 8.82 4.03 0.00 1.84 1.96 0.00 3.47 0.00 0.00 3.41 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.78 0.00 57 G 7.80 4.21 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 0.00 0.00 0.00 58 F 7.99 5.41 0.00 3.17 3.05 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 59 D 8.63 4.70 0.00 2.86 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 60 E 8.45 3.93 0.00 1.81 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 1.80 1.47 0.00 61 Y 7.85 4.24 0.00 3.39 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 62 V 8.31 3.27 2.14 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 0.94 0.00 0.00 0.97 0.00 0.00 63 N 8.35 4.93 0.00 3.17 2.78 0.00 0.00 6.76 7.66 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 64 M 9.08 5.32 0.00 1.97 1.89 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.76 2.58 0.00 65 V 8.64 4.81 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 1.06 0.00 0.00 0.93 0.00 0.00 66 L 8.76 5.34 0.00 1.55 1.49 0.92 0.72 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 67 D 8.70 5.07 0.00 2.61 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 68 D 8.04 4.46 0.00 2.80 2.67 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 0.00 0.00 0.00 0.00 69 V 8.13 4.61 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 1.16 0.00 0.00 0.92 0.00 0.00 70 Q 9.10 4.86 0.00 2.17 1.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.68 0.00 0.00 0.00 0.00 0.00 2.31 2.28 0.00 71 E 8.91 4.33 0.00 2.06 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 0.00 1.92 1.47 0.00 72 Y 8.41 4.63 0.00 2.93 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 73 G 8.02 4.30 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 0.00 74 F 8.77 5.39 0.00 2.94 2.95 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 75 K 8.73 4.73 0.00 1.42 1.50 0.00 1.82 0.00 0.00 1.71 0.00 0.00 2.78 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.28 1.25 7.81 76 A 9.01 4.10 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 D 7.74 4.86 0.00 2.77 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 0.00 0.00 0.00 0.00 *89 K 8.52 4.59 0.00 1.47 1.71 0.00 1.75 0.00 0.00 1.85 0.00 0.00 2.85 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.34 1.03 7.81 90 R 8.98 3.77 0.00 1.59 1.78 0.00 3.19 0.00 0.00 3.26 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.20 0.00 91 V 8.24 4.40 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 0.66 0.00 0.00 0.93 0.00 0.00 92 M 8.86 3.74 0.00 1.87 1.83 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 1.95 2.29 0.00 93 V 8.15 4.24 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 0.63 0.00 0.00 0.79 0.00 0.00 94 N 7.13 4.48 0.00 2.64 2.54 0.00 0.00 6.95 7.65 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 95 R 8.59 5.10 0.00 1.66 1.76 0.00 3.18 0.00 0.00 3.21 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.55 0.00 96 L 8.97 4.93 0.00 1.56 1.50 1.08 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 0.00 0.00 0.00 0.00 97 E 8.64 4.75 0.00 1.94 1.13 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 2.23 2.25 0.00 98 T 8.68 4.60 4.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 99 I 8.63 4.57 1.75 0.00 0.00 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 0.83 0.86 0.00 0.00 100 L 8.29 5.09 0.00 1.63 1.55 0.91 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 101 L 8.73 4.46 0.00 1.49 1.44 0.57 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 0.00 0.00 0.00 0.00 0.00 0.00 102 S 8.61 4.66 0.00 3.84 3.73 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 0.00 103 G 9.36 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 0.00 0.00 0.00 0.00 104 N 7.72 4.44 0.00 2.78 2.91 0.00 0.00 6.71 7.88 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 0.00 105 N 8.22 4.92 0.00 2.78 2.82 0.00 0.00 6.64 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 V 7.68 4.21 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 0.85 0.00 0.00 1.06 0.00 0.00 107 A 8.70 4.63 1.32 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 0.00 0.00 0.00 108 M 7.60 4.70 0.00 2.12 1.89 0.00 0.00 0.00 0.00 0.00 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.61 2.59 0.00 109 L 8.36 5.06 0.00 1.64 1.47 0.86 0.84 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 0.00 110 V 9.61 4.33 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 1.00 0.00 0.00 1.00 0.00 0.00 111 P 0.00 4.31 0.00 1.97 1.96 0.00 3.88 0.00 0.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.08 0.00 112 G 8.43 3.98 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 0.00 0.00 0.00 113 G 7.79 3.71 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 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.