NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 K 5.1228 8.5398 119.5289 56.6712 33.5050 176.0034 4 N 4.5823 8.4762 122.1798 50.6928 40.4493 174.2159 5 A 3.9632 9.2662 123.1816 55.6741 18.7907 181.1382 6 K 3.9208 8.0615 116.0298 59.6611 32.1522 179.2736 7 Q 4.0082 8.0586 119.8965 59.2474 28.9435 178.3353 8 I 3.7033 7.8313 120.8855 64.2614 37.0656 178.5383 9 V 3.4329 7.7507 119.1307 66.2357 31.2694 177.5869 10 H 4.2652 8.0461 119.0496 58.7236 29.8152 176.8794 11 E 3.9113 8.3197 121.2217 59.0354 29.3644 178.6375 12 L 3.8867 8.1543 120.7100 58.0738 42.1177 178.0253 13 Y 3.7890 8.0919 119.7823 60.7949 38.4831 177.6624 14 N 4.3451 8.1826 116.3791 56.9464 39.1800 175.9664 15 D 4.4269 8.0858 119.1506 57.3286 41.4566 178.2762 16 I 3.4062 8.0049 121.1218 64.0847 35.9007 178.4917 17 S 4.0986 8.0521 114.9491 60.9660 62.5330 176.5822 18 I 3.9604 7.0891 123.3731 64.0140 36.7965 176.9665 19 S 4.1426 7.2923 113.4969 61.5545 62.1313 176.3161 20 K 3.8923 7.4718 116.4808 57.7271 29.5803 175.3797 21 D 4.9586 7.7457 117.2160 51.4673 43.1503 174.9783 22 P 4.3885 0.0000 0.0000 65.4330 30.9205 178.4443 23 K 3.8921 8.6381 118.3147 59.4082 32.6242 177.6868 24 Y 4.5762 7.6873 116.9085 58.4266 38.3476 177.2441 25 S 4.2224 7.9275 116.5166 62.0145 62.9001 176.4565 26 D 4.4953 8.1215 121.6603 56.9058 40.4317 178.6731 27 I 4.0981 7.8409 119.2669 64.5902 37.3746 177.8776 28 L 4.2545 7.9124 118.4758 57.7397 41.7693 178.9604 29 E 4.2362 8.2584 118.9501 59.1754 29.7552 180.2573 30 V 3.7663 7.6279 116.6793 63.3142 31.4900 177.6274 *32 Q 4.4814 8.0983 117.8341 55.5034 30.8547 177.9329 33 K 4.0303 7.6611 116.4981 59.3118 31.9578 179.6666 34 V 3.4937 7.7324 118.3910 65.8879 31.2649 177.3094 35 Y 4.2416 8.0459 116.1275 61.5382 37.7317 178.8524 36 L 4.0250 8.0345 119.3189 57.8692 41.7786 179.8804 37 K 4.1045 8.1379 118.3636 59.3164 31.6838 179.3569 38 L 4.1523 7.8519 118.3990 57.3207 41.5574 178.7077 39 E 4.2198 7.9054 117.4096 57.2613 29.6544 177.3872 40 K 4.2993 7.3636 118.8505 55.8744 33.0210 177.7173 41 Q 3.9325 8.7517 120.0817 59.4373 28.8188 179.1767 42 K 3.6849 8.1786 116.4285 60.1338 32.0212 178.4942 43 Y 4.5372 7.0008 110.2110 59.4466 38.2256 176.9485 44 E 4.1366 8.3464 121.6102 59.2455 30.0457 178.0260 45 L 4.0326 8.0099 117.0619 57.2404 41.7447 177.2157 46 D 4.6083 7.5957 121.2656 51.2543 42.0757 173.5397 47 P 4.7428 0.0000 0.0000 63.3612 31.8402 177.5482 48 S 4.1513 8.3223 116.3044 61.6995 62.6740 174.7381 49 P 4.2745 0.0000 0.0000 65.6250 31.0524 178.1972 50 L 3.8546 7.8983 119.7991 58.0332 42.0454 178.7594 51 I 3.7148 8.0008 120.0300 64.3636 36.9747 178.1888 52 N 4.3811 8.4617 117.6228 56.3751 38.2747 177.6895 53 R 3.9680 7.8331 119.6276 59.0119 30.0422 178.9062 54 L 3.9962 7.8042 120.0782 58.1008 42.0572 179.0798 55 V 3.4998 8.1089 118.5595 66.2709 31.4711 177.7835 56 N 4.5634 8.4476 116.1800 56.4502 38.2544 176.8386 57 Y 4.2613 8.3693 121.2568 60.6177 38.9246 177.9523 58 L 3.7944 8.3147 120.2887 58.1327 41.7398 179.2454 59 Y 4.3864 7.6862 116.3010 60.8326 37.7601 178.1237 60 F 4.2399 8.3986 121.7389 61.7608 39.5456 177.2256 61 T 3.4191 8.0619 112.7038 64.6882 67.0335 176.0658 62 A 3.8068 8.0459 122.9967 55.0188 18.3431 178.9909 63 Y 3.7969 8.0615 117.9258 61.1909 38.7500 178.1482 64 T 3.6046 7.4849 115.1983 66.1769 68.6237 175.3997 65 N 4.5220 7.9440 114.8283 51.5323 39.7635 174.8914 66 K 3.6254 7.1536 118.3441 57.3455 30.0075 175.4483 67 I 4.0726 7.7240 118.3748 59.8566 38.8420 176.2453 68 R 4.4765 7.9540 122.0903 54.3778 32.7369 175.4974 69 F 5.0191 8.4519 120.5901 56.3086 41.1890 176.1883 70 T 4.4375 8.8852 114.0408 60.9603 71.0858 175.5011 71 E 4.2926 8.6654 122.7048 59.0484 29.3118 178.0910 72 Y 3.9918 8.0634 119.0819 60.8505 38.9300 178.0296 73 Q 3.9368 8.1532 118.7063 58.9158 28.3324 178.3766 74 E 3.9132 8.8394 120.0221 59.1733 29.3983 178.9747 75 E 3.8935 8.2930 119.4914 59.3720 29.4945 178.9516 76 L 3.8365 7.1122 117.3880 57.7349 41.6567 179.3191 77 I 3.6924 7.2873 119.0503 64.1450 37.0539 177.9879 78 R 4.1869 7.8761 120.1845 58.8197 29.9090 178.6784 79 N 4.2411 7.7320 112.1310 54.3451 38.9733 175.8366 *81 S 4.3308 8.1698 120.0630 58.7844 65.0710 174.2698 *82 E 4.1354 8.0622 119.9359 55.8098 30.1640 177.3825 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 3 K 8.54 5.12 0.00 1.75 1.82 0.00 1.72 0.00 0.00 2.33 0.00 0.00 2.98 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.48 1.39 7.81 4 N 8.48 4.58 0.00 3.00 2.96 0.00 0.00 6.10 6.29 0.00 0.00 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 A 9.27 3.96 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 6 K 8.06 3.92 0.00 1.83 1.92 0.00 1.70 0.00 0.00 1.86 0.00 0.00 3.07 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.57 1.53 7.81 7 Q 8.06 4.01 0.00 2.17 2.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.82 0.00 0.00 0.00 0.00 0.00 2.37 2.43 0.00 8 I 7.83 3.70 1.83 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.62 0.86 0.00 0.00 9 V 7.75 3.43 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 0.64 0.00 0.00 0.88 0.00 0.00 10 H 8.05 4.27 0.00 3.60 3.59 0.00 5.88 0.00 0.00 0.00 0.00 6.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 E 8.32 3.91 0.00 2.17 2.11 0.00 0.00 0.00 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 2.39 0.00 12 L 8.15 3.89 0.00 1.75 1.70 0.74 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 13 Y 8.09 3.79 0.00 3.02 3.11 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.18 4.35 0.00 2.82 3.02 0.00 0.00 7.27 8.00 0.00 0.00 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 D 8.09 4.43 0.00 3.14 2.72 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.00 3.41 1.56 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 1.26 0.85 0.46 0.00 0.00 17 S 8.05 4.10 0.00 3.98 3.80 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 18 I 7.09 3.96 2.03 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.73 0.86 0.00 0.00 19 S 7.29 4.14 0.00 3.79 4.10 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 0.00 0.00 0.00 0.00 20 K 7.47 3.89 0.00 2.16 1.96 0.00 1.71 0.00 0.00 1.64 0.00 0.00 2.98 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.36 1.57 7.81 21 D 7.75 4.96 0.00 2.77 2.66 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 0.00 0.00 0.00 22 P 0.00 4.39 0.00 2.27 2.29 0.00 3.72 0.00 0.00 3.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.00 0.00 23 K 8.64 3.89 0.00 1.54 1.75 0.00 1.08 0.00 0.00 1.35 0.00 0.00 2.76 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.08 0.21 7.81 24 Y 7.69 4.58 0.00 3.05 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 25 S 7.93 4.22 0.00 4.11 4.19 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 26 D 8.12 4.50 0.00 2.81 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 27 I 7.84 4.10 2.25 0.00 0.00 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 1.85 0.63 1.09 0.00 0.00 28 L 7.91 4.25 0.00 1.86 1.85 0.84 -0.08 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 29 E 8.26 4.24 0.00 2.31 2.22 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 2.35 2.37 0.00 30 V 7.63 3.77 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 0.48 0.00 0.00 0.60 0.00 0.00 *32 Q 8.10 4.48 0.00 2.42 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.41 6.68 0.00 0.00 0.00 0.00 0.00 2.26 2.77 0.00 33 K 7.66 4.03 0.00 2.04 1.82 0.00 1.61 0.00 0.00 1.54 0.00 0.00 2.94 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.45 1.61 7.81 34 V 7.73 3.49 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 0.90 0.00 0.00 0.85 0.00 0.00 35 Y 8.05 4.24 0.00 3.09 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 36 L 8.03 4.02 0.00 1.71 1.72 0.90 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 37 K 8.14 4.10 0.00 1.74 1.60 0.00 1.47 0.00 0.00 1.49 0.00 0.00 2.95 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.47 1.67 7.81 38 L 7.85 4.15 0.00 1.86 1.76 0.88 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 39 E 7.91 4.22 0.00 2.15 2.02 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 2.55 2.48 0.00 40 K 7.36 4.30 0.00 2.18 1.79 0.00 1.80 0.00 0.00 1.71 0.00 0.00 2.91 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.50 1.48 7.81 41 Q 8.75 3.93 0.00 2.09 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.94 6.79 0.00 0.00 0.00 0.00 0.00 2.45 2.40 0.00 42 K 8.18 3.68 0.00 1.38 1.43 0.00 1.49 0.00 0.00 1.61 0.00 0.00 2.83 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.40 1.39 7.81 43 Y 7.00 4.54 0.00 3.27 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 44 E 8.35 4.14 0.00 2.19 2.16 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 2.33 2.34 0.00 45 L 8.01 4.03 0.00 1.75 1.70 0.89 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 46 D 7.60 4.61 0.00 2.55 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 47 P 0.00 4.74 0.00 2.33 2.49 0.00 3.82 0.00 0.00 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.08 0.00 48 S 8.32 4.15 0.00 4.01 4.01 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 0.00 0.00 0.00 49 P 0.00 4.27 0.00 2.37 2.37 0.00 3.80 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 2.31 2.12 0.00 50 L 7.90 3.85 0.00 1.25 1.71 0.59 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 0.00 0.00 0.00 0.00 51 I 8.00 3.71 1.87 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.80 0.89 0.00 0.00 52 N 8.46 4.38 0.00 2.75 2.89 0.00 0.00 7.01 8.00 0.00 0.00 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 R 7.83 3.97 0.00 1.95 1.98 0.00 3.13 0.00 0.00 3.11 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.90 0.00 54 L 7.80 4.00 0.00 1.75 1.81 1.03 0.81 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 55 V 8.11 3.50 2.26 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 1.12 0.00 0.00 0.94 0.00 0.00 56 N 8.45 4.56 0.00 3.04 2.95 0.00 0.00 6.72 7.06 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 57 Y 8.37 4.26 0.00 3.16 3.27 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 58 L 8.31 3.79 0.00 1.50 1.37 0.66 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 59 Y 7.69 4.39 0.00 3.10 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 60 F 8.40 4.24 0.00 3.23 3.33 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 61 T 8.06 3.42 3.78 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 0.00 0.00 0.00 0.81 0.00 0.00 62 A 8.05 3.81 1.53 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 0.00 0.00 63 Y 8.06 3.80 0.00 3.12 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 64 T 7.48 3.60 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 1.07 0.00 0.00 65 N 7.94 4.52 0.00 2.58 2.67 0.00 0.00 7.12 7.16 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 66 K 7.15 3.63 0.00 1.71 1.70 0.00 1.55 0.00 0.00 1.57 0.00 0.00 2.84 0.00 0.00 2.72 0.00 0.00 0.00 0.00 1.12 1.14 7.81 67 I 7.72 4.07 1.47 0.00 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.26 0.31 0.00 0.00 68 R 7.95 4.48 0.00 1.69 1.78 0.00 3.28 0.00 0.00 3.18 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 1.50 0.00 69 F 8.45 5.02 0.00 3.12 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 70 T 8.89 4.44 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 1.28 0.00 0.00 71 E 8.67 4.29 0.00 2.16 2.07 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 2.42 2.34 0.00 72 Y 8.06 3.99 0.00 3.12 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 73 Q 8.15 3.94 0.00 2.50 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.57 0.00 0.00 0.00 0.00 0.00 2.48 2.59 0.00 74 E 8.84 3.91 0.00 2.12 2.07 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 2.51 2.70 0.00 75 E 8.29 3.89 0.00 2.10 1.94 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 2.20 2.27 0.00 76 L 7.11 3.84 0.00 1.61 1.55 0.69 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.00 0.00 0.00 0.00 0.00 0.00 77 I 7.29 3.69 1.84 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 0.35 0.62 0.00 0.00 78 R 7.88 4.19 0.00 1.94 2.15 0.00 3.12 0.00 0.00 3.08 7.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.55 0.00 79 N 7.73 4.24 0.00 2.91 2.79 0.00 0.00 7.06 7.30 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 *81 S 8.17 4.33 0.00 4.07 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 0.00 *82 E 8.06 4.14 0.00 1.76 1.81 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 2.13 2.37 0.00 * Residues marked with a * may have inaccurate shift predictions.