NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 A 4.4277 8.1233 122.4619 51.9124 20.7644 175.4562 3 S 5.0540 8.2914 116.6386 56.5287 67.1388 171.2397 4 A 4.8239 9.4333 124.4612 51.2294 23.5747 174.6626 5 I 4.8488 8.2993 119.9632 59.5006 39.6539 175.3294 6 V 4.4813 8.7623 127.3569 61.0674 33.9765 174.0832 7 L 4.8259 8.8554 128.7151 53.5776 43.2861 175.5341 8 I 4.9358 9.1777 125.2303 59.5524 40.2586 174.3080 9 N 5.6101 9.1991 123.8050 51.7742 41.2365 174.2192 10 T 5.0422 8.8101 113.2531 59.5154 71.3143 173.7997 11 D 4.5935 8.8706 121.7817 54.2957 42.1736 176.6360 12 A 4.1225 8.4665 124.6191 53.8742 18.6993 178.3274 13 G 3.9377 8.6091 111.7671 45.7695 0.0000 174.6704 14 G 3.9668 8.1518 106.0931 44.5103 0.0000 175.2494 15 E 4.0154 8.0734 120.9017 59.8555 29.3246 178.9294 16 D 4.3608 8.0302 119.2024 56.9478 41.0395 178.4745 17 E 4.0102 8.0948 118.8140 59.2552 29.5623 179.3167 18 V 3.5877 7.9889 118.3729 65.8719 31.6248 177.6655 19 F 4.0174 8.4258 120.5361 61.4051 38.9630 176.5316 20 E 3.9625 8.4023 117.5980 59.4654 29.8070 178.7958 21 R 4.0499 7.9119 117.5975 59.3386 29.9544 179.0144 22 L 3.9886 7.7559 117.4651 57.7399 41.6391 179.2337 23 K 3.7683 7.5002 117.5467 58.7313 33.2838 178.0495 24 S 4.3889 7.3980 116.4163 57.2314 60.3922 173.9251 *26 S 4.4573 7.6774 118.3189 58.5341 65.3183 176.4523 27 E 4.0705 7.6079 118.5349 57.7872 30.3289 176.8499 28 V 4.5366 6.9927 117.2606 62.1406 30.8738 175.7451 29 T 4.3114 8.5484 119.4817 63.3591 69.8696 174.6522 30 E 4.8912 7.9215 120.2652 55.2128 34.4885 174.4024 31 V 4.9715 7.7620 119.4896 61.1830 34.4075 173.0924 32 H 5.1456 9.1484 120.4879 54.3711 33.2035 172.9382 33 V 4.4875 8.4520 122.5853 62.6783 32.5421 175.4270 34 V 4.5422 8.2032 118.1413 59.7733 35.8223 174.7717 35 Y 4.2707 8.4647 121.8365 57.7215 38.4042 175.0312 36 G 3.8475 8.8665 110.6934 44.3858 0.0000 174.8225 37 V 3.5489 8.3259 119.6634 63.6884 31.6595 175.6164 38 Y 5.0026 6.9646 117.5475 56.4187 40.7960 174.6575 39 D 4.9106 8.7157 119.9367 55.4078 43.7970 176.6317 40 I 5.2681 8.2444 117.4678 59.4670 42.1770 174.6805 41 V 4.7656 8.8383 125.0834 61.2493 34.0703 174.6680 42 V 4.9577 8.7445 120.8187 59.4186 35.4188 174.3905 43 K 4.7951 8.7362 125.6177 55.1859 34.0730 175.1706 44 V 4.8860 8.9226 127.6621 60.9986 33.9875 173.5598 45 E 5.0225 9.3195 128.8240 54.4269 31.9067 174.4469 46 A 4.6133 8.8734 128.1157 49.9252 22.0631 175.7126 47 D 4.5834 8.7219 118.6182 57.1159 42.4572 176.9608 48 S 4.4087 7.1060 114.8965 58.0329 65.9725 175.2817 *50 D 4.5550 9.0604 117.1461 54.2089 42.3133 177.5453 51 K 4.0123 8.0770 118.2988 58.9838 31.7777 179.2802 52 L 3.9840 8.1552 121.0174 58.0177 42.0991 178.8122 53 K 3.8881 8.0614 119.0241 59.6805 32.0864 177.9353 54 D 4.3589 8.4471 118.5245 57.2391 41.0470 177.9981 55 F 4.2370 8.3875 121.1186 61.2812 39.3760 177.2522 56 V 3.4000 8.0825 117.9560 66.3789 31.1617 178.2020 57 T 3.8584 8.1820 114.2665 66.2836 68.5368 176.0464 58 N 4.7074 8.5924 115.8569 54.5309 39.4504 175.2419 59 T 4.3474 7.4331 114.2976 64.6664 71.0738 175.9947 60 I 3.4082 7.6397 121.0770 64.7652 37.4616 178.8467 61 R 4.1114 7.9059 116.1246 57.5541 29.8102 177.3674 62 K 4.4230 7.5648 116.4770 55.8209 33.1927 176.6273 63 L 4.1030 7.7083 120.9612 53.5054 42.1134 174.8026 64 P 4.3571 0.0000 0.0000 64.6797 31.6522 176.7153 65 K 4.3321 8.9250 120.2967 57.2311 29.5328 175.9059 66 V 4.0241 7.6020 119.7786 62.7726 32.0773 175.1015 67 R 4.5121 8.8429 128.3229 57.9467 30.8297 176.1732 68 S 4.9517 7.7963 111.7089 57.0166 66.8493 172.4366 69 T 5.1484 8.3740 109.7100 59.9783 72.1541 172.9861 70 L 4.5816 8.9316 125.2769 54.1598 44.8333 175.6558 71 T 4.4393 8.2221 124.6204 62.1783 71.4249 173.6884 *73 I 3.9656 8.0822 121.4490 61.8846 38.1833 175.9011 74 I 4.0906 8.0786 127.4900 60.7161 38.2805 175.9655 75 V 3.8432 8.3243 126.5123 62.0697 32.4410 175.1355 76 E 3.9700 8.8562 127.9451 58.6172 29.5599 177.7788 77 G 3.9979 9.5158 112.2743 45.2312 0.0000 172.9836 78 K 4.6589 7.8358 117.5734 54.4174 32.5876 177.0561 79 S 4.4780 7.5796 111.8844 57.0300 65.5785 172.6367 80 L 4.6005 8.4326 128.8129 53.1692 44.6391 175.2737 81 V 4.2669 8.2543 125.0896 60.7539 32.9391 175.1980 82 K 4.1830 8.6226 125.8012 56.7534 31.9186 177.2072 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 A 8.12 4.43 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.29 5.05 0.00 3.81 3.70 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 4 A 9.43 4.82 1.22 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 0.00 0.00 0.00 0.00 0.00 0.00 5 I 8.30 4.85 1.85 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 1.23 0.96 0.92 0.00 0.00 6 V 8.76 4.48 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 1.03 0.00 0.00 0.96 0.00 0.00 7 L 8.86 4.83 0.00 1.14 0.89 0.14 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 8 I 9.18 4.94 1.90 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 1.22 0.98 0.92 0.00 0.00 9 N 9.20 5.61 0.00 2.66 2.72 0.00 0.00 6.43 7.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 T 8.81 5.04 4.34 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 1.23 0.00 0.00 11 D 8.87 4.59 0.00 2.60 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 12 A 8.47 4.12 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 13 G 8.61 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 0.00 0.00 0.00 14 G 8.15 3.97 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 0.00 0.00 0.00 15 E 8.07 4.02 0.00 2.17 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 2.33 2.30 0.00 16 D 8.03 4.36 0.00 2.71 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 17 E 8.09 4.01 0.00 2.18 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 2.42 2.38 0.00 18 V 7.99 3.59 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 1.00 0.00 0.00 1.04 0.00 0.00 19 F 8.43 4.02 0.00 3.24 3.24 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 20 E 8.40 3.96 0.00 2.21 2.31 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 2.35 2.40 0.00 21 R 7.91 4.05 0.00 2.08 1.94 0.00 3.17 0.00 0.00 3.15 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.88 0.00 22 L 7.76 3.99 0.00 1.58 1.65 0.91 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 23 K 7.50 3.77 0.00 1.71 1.76 0.00 1.65 0.00 0.00 1.76 0.00 0.00 2.99 0.00 0.00 2.87 0.00 0.00 0.00 0.00 0.88 1.21 7.81 24 S 7.40 4.39 0.00 4.01 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 *26 S 7.68 4.46 0.00 3.82 3.88 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 0.00 0.00 0.00 27 E 7.61 4.07 0.00 1.16 1.21 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 1.70 1.83 0.00 28 V 6.99 4.54 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 0.76 0.00 0.00 1.10 0.00 0.00 29 T 8.55 4.31 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 1.16 0.00 0.00 30 E 7.92 4.89 0.00 1.86 1.73 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 2.31 2.31 0.00 31 V 7.76 4.97 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 0.23 0.00 0.00 0.82 0.00 0.00 32 H 9.15 5.15 0.00 3.11 3.20 0.00 5.61 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 33 V 8.45 4.49 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 0.65 0.00 0.00 0.81 0.00 0.00 34 V 8.20 4.54 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 0.77 0.00 0.00 1.05 0.00 0.00 35 Y 8.46 4.27 0.00 2.99 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 36 G 8.87 3.85 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 0.00 0.00 0.00 37 V 8.33 3.55 1.89 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 0.15 0.00 0.00 0.67 0.00 0.00 38 Y 6.96 5.00 0.00 3.22 2.89 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 39 D 8.72 4.91 0.00 2.77 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 40 I 8.24 5.27 1.92 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.98 0.99 0.00 0.00 41 V 8.84 4.77 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 1.01 0.00 0.00 0.96 0.00 0.00 42 V 8.74 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 0.69 0.00 0.00 1.00 0.00 0.00 43 K 8.74 4.80 0.00 1.86 1.67 0.00 1.58 0.00 0.00 1.76 0.00 0.00 2.81 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.37 1.37 7.81 44 V 8.92 4.89 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 0.92 0.00 0.00 1.11 0.00 0.00 45 E 9.32 5.02 0.00 2.00 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 2.14 2.21 0.00 46 A 8.87 4.61 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 47 D 8.72 4.58 0.00 2.65 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 48 S 7.11 4.41 0.00 3.94 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 *50 D 9.06 4.55 0.00 2.84 2.80 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.08 4.01 0.00 1.90 1.84 0.00 1.65 0.00 0.00 1.55 0.00 0.00 2.94 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.46 1.44 7.81 52 L 8.16 3.98 0.00 1.76 1.68 0.98 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 53 K 8.06 3.89 0.00 1.92 1.95 0.00 1.67 0.00 0.00 1.75 0.00 0.00 2.99 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.52 1.58 7.81 54 D 8.45 4.36 0.00 2.94 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 55 F 8.39 4.24 0.00 3.17 3.24 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 56 V 8.08 3.40 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 1.03 0.00 0.00 1.07 0.00 0.00 57 T 8.18 3.86 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 1.20 0.00 0.00 58 N 8.59 4.71 0.00 2.91 2.85 0.00 0.00 6.91 7.70 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 59 T 7.43 4.35 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 1.08 0.00 0.00 60 I 7.64 3.41 1.75 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.78 -0.20 0.80 0.00 0.00 61 R 7.91 4.11 0.00 1.99 1.94 0.00 3.10 0.00 0.00 3.31 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.61 0.00 62 K 7.56 4.42 0.00 1.83 1.79 0.00 1.83 0.00 0.00 1.68 0.00 0.00 2.94 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.35 1.48 7.81 63 L 7.71 4.10 0.00 1.75 1.55 0.85 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 64 P 0.00 4.36 0.00 2.03 2.02 0.00 3.69 0.00 0.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.12 0.00 65 K 8.92 4.33 0.00 1.99 2.05 0.00 1.94 0.00 0.00 1.71 0.00 0.00 2.88 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.39 1.36 7.81 66 V 7.60 4.02 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 0.73 0.00 0.00 0.94 0.00 0.00 67 R 8.84 4.51 0.00 1.86 2.12 0.00 3.29 0.00 0.00 3.28 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.56 0.00 68 S 7.80 4.95 0.00 3.90 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 69 T 8.37 5.15 4.22 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 0.00 0.00 0.00 1.18 0.00 0.00 70 L 8.93 4.58 0.00 1.69 1.41 0.96 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 71 T 8.22 4.44 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 *73 I 8.08 3.97 1.87 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 1.34 0.75 0.91 0.00 0.00 74 I 8.08 4.09 2.00 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 1.11 0.47 0.91 0.00 0.00 75 V 8.32 3.84 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 1.04 0.00 0.00 0.93 0.00 0.00 76 E 8.86 3.97 0.00 1.99 1.91 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 2.32 2.33 0.00 77 G 9.52 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.84 4.66 0.00 1.81 1.73 0.00 1.73 0.00 0.00 1.63 0.00 0.00 2.76 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.36 1.48 7.81 79 S 7.58 4.48 0.00 3.77 3.69 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 80 L 8.43 4.60 0.00 1.56 1.47 0.92 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 81 V 8.25 4.27 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 0.91 0.00 0.00 0.93 0.00 0.00 82 K 8.62 4.18 0.00 1.79 1.71 0.00 1.83 0.00 0.00 1.75 0.00 0.00 2.97 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.44 1.43 7.81 * Residues marked with a * may have inaccurate shift predictions.