NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 K 4.1817 8.3101 121.7876 56.4370 33.5327 175.2015 3 A 4.7124 7.8806 120.3172 49.9402 22.8499 173.7875 4 K 4.3904 8.3497 119.7220 56.4340 31.8242 178.2915 5 R 4.4412 8.9392 122.5185 55.8325 30.9255 176.0237 6 V 4.6385 8.0357 115.0262 59.4193 35.4953 174.5231 7 Q 5.1057 8.7925 122.1396 54.3484 31.3877 174.3132 8 A 4.8708 8.7494 123.2588 50.1187 22.9916 174.9287 9 K 5.1086 8.5039 120.5732 55.2417 35.2505 175.3426 10 I 4.6622 9.9605 128.7145 59.7297 40.6379 174.7683 11 E 5.4166 8.5347 125.0025 53.5314 32.9493 174.5919 *13 E 4.0724 8.5237 119.3935 56.5988 30.3737 174.7359 14 F 4.8963 8.0492 121.8083 55.0191 42.8251 172.1315 15 P 4.2766 0.0000 0.0000 63.5893 31.7094 176.4967 16 S 4.7349 7.8340 112.8600 56.9353 64.5946 175.3182 17 E 4.0528 8.7252 125.4127 59.8014 29.4012 178.3892 18 D 4.8798 8.0268 115.4470 54.5187 40.6413 176.8206 19 V 4.2859 8.3679 119.8944 62.1092 33.7190 177.4632 20 A 3.6022 7.8560 120.9732 54.3413 18.9963 178.8823 21 K 3.8175 9.1811 117.4200 59.9120 31.8423 179.3203 22 V 3.5319 7.7009 117.2861 66.0470 31.3577 178.0427 23 V 3.6069 7.3950 117.5838 66.0571 31.0216 177.1623 24 Y 4.3801 8.2625 119.5894 61.0538 38.5122 178.0347 25 E 3.7697 8.7288 117.3239 58.2169 29.7568 178.2696 26 A 4.3823 7.5337 119.5654 53.9633 19.5926 179.2419 27 V 3.5564 7.4964 116.4461 65.6857 31.3602 178.0551 28 L 4.1093 7.5517 120.0530 58.2655 41.6668 178.1510 29 Y 3.8649 7.9537 119.7510 60.0502 38.8962 176.5195 30 E 4.1709 7.9964 116.5951 56.6543 29.9208 175.9180 31 H 4.8376 7.2849 118.9688 57.4329 30.9605 176.0466 32 L 3.9957 8.0299 118.9017 57.0911 41.5803 177.6170 33 S 4.5206 7.2993 113.3652 58.4288 62.8974 175.5119 34 V 4.5232 7.1692 112.6426 58.9940 31.8977 173.4628 35 P 4.4337 0.0000 0.0000 63.9515 32.4245 175.8783 36 Y 3.5636 8.5960 115.4559 58.7541 33.8470 169.9056 37 R 4.3120 7.8449 114.7151 55.9487 30.8272 175.9031 38 R 4.6201 8.3092 117.8144 54.5441 31.7969 174.7153 39 S 4.8879 8.1993 115.9065 56.7212 66.0779 173.7611 40 E 5.0192 8.1457 119.6856 54.8658 33.8677 174.5852 41 I 5.0370 8.2306 123.2286 59.5598 41.3434 174.7992 42 D 4.9061 8.3614 124.0824 52.5805 39.8759 174.8488 43 F 4.9326 8.3366 122.5350 58.7955 40.9735 174.9775 44 K 4.4156 8.4588 120.6462 56.0153 35.9238 173.6292 45 L 4.5964 6.4941 124.9304 52.7822 43.4036 175.1142 46 E 4.4209 8.6639 122.3143 57.2399 33.8453 176.8193 47 G 3.9019 8.4104 102.0430 45.3787 0.0000 173.5276 48 K 4.5882 9.2760 122.1016 56.3965 34.5457 176.4171 49 K 4.9036 7.9265 120.4876 55.6696 34.5458 175.2883 50 I 4.3846 8.6074 123.6683 59.6159 40.2214 174.2674 51 I 4.8271 8.6331 128.6854 59.4380 39.1641 174.4437 52 L 5.3254 9.5685 129.4369 53.5817 45.0275 174.5629 53 D 5.4028 8.8764 126.2929 52.7096 43.8220 175.5288 54 I 5.6299 9.2125 123.9843 58.6629 41.8776 174.2641 55 K 5.1428 8.1688 119.9394 55.3595 36.4855 175.4164 56 A 5.1662 9.0252 124.0904 49.4734 22.1690 177.3155 57 T 3.7886 8.7945 112.2530 64.8413 68.8710 173.0900 58 D 4.5797 7.4532 118.8170 52.3900 41.2140 175.2457 59 S 4.0393 8.7972 112.2714 61.1030 63.1600 175.6494 60 S 4.2020 7.7474 114.7312 58.4661 64.4930 175.5221 61 A 4.1407 8.5588 121.7606 53.6940 18.1971 177.4088 62 L 4.3519 7.6491 116.9595 56.4725 43.7359 177.8048 63 R 3.9402 7.4625 118.2548 59.8050 30.0149 178.6000 64 G 3.6316 8.0032 103.8597 46.9996 0.0000 175.3314 65 T 3.8816 8.0738 116.0317 64.7586 67.5419 176.4469 66 V 3.4932 7.6616 119.6530 66.2209 31.4433 177.3207 67 N 4.2289 8.2049 115.8137 56.4508 38.5490 176.8159 68 S 3.6515 7.7209 114.2360 62.0164 62.3775 176.0860 69 Y 3.9855 8.5586 118.9664 60.4093 37.5330 177.9260 70 L 4.4006 8.2421 119.9980 57.2387 41.1452 179.6257 71 R 4.0680 7.9568 118.3577 59.0758 30.0939 178.5621 72 W 4.7612 8.0476 118.1614 60.4610 29.1705 178.7137 73 I 3.9530 8.4836 119.8534 63.8797 36.4925 178.4125 74 K 4.0223 7.9529 120.4347 59.4642 31.9333 178.5529 75 A 4.1085 9.1280 120.2725 55.3168 18.5277 179.0170 76 A 4.2022 7.7732 119.0101 55.0144 18.6589 179.8044 77 I 3.8701 7.5471 117.0449 64.4799 37.1584 177.9415 78 D 4.5324 8.2254 119.6042 56.4102 42.0255 177.7472 79 V 4.1007 6.9786 119.4209 60.3663 30.0533 175.6938 80 I 4.0219 7.1980 124.4249 61.9035 37.8995 174.9577 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 K 8.31 4.18 0.00 1.73 1.85 0.00 1.71 0.00 0.00 1.70 0.00 0.00 2.95 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.32 1.44 7.81 3 A 7.88 4.71 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 4 K 8.35 4.39 0.00 1.72 1.06 0.00 1.62 0.00 0.00 1.75 0.00 0.00 3.20 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.36 1.46 7.81 5 R 8.94 4.44 0.00 1.90 1.92 0.00 3.13 0.00 0.00 3.22 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.57 0.00 6 V 8.04 4.64 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 0.70 0.00 0.00 1.01 0.00 0.00 7 Q 8.79 5.11 0.00 1.98 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.76 6.76 0.00 0.00 0.00 0.00 0.00 2.20 2.27 0.00 8 A 8.75 4.87 1.20 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 0.00 0.00 9 K 8.50 5.11 0.00 1.72 1.65 0.00 1.73 0.00 0.00 1.71 0.00 0.00 2.83 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.33 1.75 7.81 10 I 9.96 4.66 1.98 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.77 0.99 0.00 0.00 11 E 8.53 5.42 0.00 1.83 1.90 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 2.21 2.12 0.00 *13 E 8.52 4.07 0.00 1.82 1.75 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 2.16 2.40 0.00 14 F 8.05 4.90 0.00 2.93 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 15 P 0.00 4.28 0.00 2.11 1.98 0.00 3.88 0.00 0.00 3.72 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 16 S 7.83 4.73 0.00 3.87 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 17 E 8.73 4.05 0.00 2.07 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 2.57 2.34 0.00 18 D 8.03 4.88 0.00 2.67 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 19 V 8.37 4.29 2.32 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 1.07 0.00 0.00 0.96 0.00 0.00 20 A 7.86 3.60 1.20 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 0.00 0.00 21 K 9.18 3.82 0.00 1.87 1.93 0.00 1.77 0.00 0.00 1.70 0.00 0.00 2.88 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.51 1.63 7.81 22 V 7.70 3.53 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 1.03 0.00 0.00 0.96 0.00 0.00 23 V 7.39 3.61 1.62 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 1.01 0.00 0.00 0.93 0.00 0.00 24 Y 8.26 4.38 0.00 2.91 3.06 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 25 E 8.73 3.77 0.00 2.06 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 0.00 2.46 2.74 0.00 26 A 7.53 4.38 1.28 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 27 V 7.50 3.56 2.20 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 0.77 0.00 0.00 1.10 0.00 0.00 28 L 7.55 4.11 0.00 1.70 1.55 0.94 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 0.00 0.00 0.00 0.00 29 Y 7.95 3.86 0.00 3.07 2.85 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 30 E 8.00 4.17 0.00 1.52 1.12 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 1.99 1.97 0.00 31 H 7.28 4.84 0.00 3.14 3.59 0.00 5.94 0.00 0.00 0.00 0.00 7.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 L 8.03 4.00 0.00 1.32 1.51 0.86 0.69 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 33 S 7.30 4.52 0.00 3.69 3.72 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 34 V 7.17 4.52 2.25 0.00 0.00 0.00 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 1.24 0.00 0.00 35 P 0.00 4.43 0.00 2.21 2.08 0.00 3.71 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.12 0.00 36 Y 8.60 3.56 0.00 3.05 3.30 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 37 R 7.84 4.31 0.00 2.07 2.20 0.00 3.01 0.00 0.00 3.50 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.69 0.00 38 R 8.31 4.62 0.00 1.76 1.88 0.00 3.18 0.00 0.00 3.30 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.63 0.00 39 S 8.20 4.89 0.00 3.81 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 40 E 8.15 5.02 0.00 1.81 1.80 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 2.21 2.27 0.00 41 I 8.23 5.04 1.89 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.91 0.15 0.87 0.00 0.00 42 D 8.36 4.91 0.00 2.67 2.56 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.34 4.93 0.00 2.99 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 44 K 8.46 4.42 0.00 1.61 1.83 0.00 1.45 0.00 0.00 1.58 0.00 0.00 2.76 0.00 0.00 2.71 0.00 0.00 0.00 0.00 1.32 1.24 7.81 45 L 6.49 4.60 0.00 1.00 0.13 0.86 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 46 E 8.66 4.42 0.00 1.84 1.82 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 2.05 2.12 0.00 47 G 8.41 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 K 9.28 4.59 0.00 1.91 2.04 0.00 1.53 0.00 0.00 1.83 0.00 0.00 2.87 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.45 1.43 7.81 49 K 7.93 4.90 0.00 1.74 1.77 0.00 1.61 0.00 0.00 1.88 0.00 0.00 2.90 0.00 0.00 3.25 0.00 0.00 0.00 0.00 1.62 1.51 7.81 50 I 8.61 4.38 2.22 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 1.25 1.03 1.04 0.00 0.00 51 I 8.63 4.83 1.83 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 0.82 0.94 0.00 0.00 52 L 9.57 5.33 0.00 2.14 1.67 1.14 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 0.00 0.00 0.00 0.00 53 D 8.88 5.40 0.00 2.72 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 54 I 9.21 5.63 1.78 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 0.99 0.25 0.79 0.00 0.00 55 K 8.17 5.14 0.00 1.59 1.61 0.00 1.62 0.00 0.00 1.81 0.00 0.00 2.85 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.41 1.38 7.81 56 A 9.03 5.17 1.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.79 3.79 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 58 D 7.45 4.58 0.00 2.87 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 59 S 8.80 4.04 0.00 4.01 4.16 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 0.00 0.00 0.00 60 S 7.75 4.20 0.00 3.97 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 61 A 8.56 4.14 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.65 4.35 0.00 1.86 1.58 0.89 0.76 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 63 R 7.46 3.94 0.00 1.78 1.92 0.00 3.13 0.00 0.00 3.16 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.66 0.00 64 G 8.00 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 0.00 0.00 0.00 65 T 8.07 3.88 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 0.99 0.00 0.00 66 V 7.66 3.49 2.15 0.00 0.00 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 0.87 0.00 0.00 67 N 8.20 4.23 0.00 2.90 2.80 0.00 0.00 6.64 6.77 0.00 0.00 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 S 7.72 3.65 0.00 3.92 3.72 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 69 Y 8.56 3.99 0.00 2.79 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 70 L 8.24 4.40 0.00 1.91 1.75 0.94 0.95 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 71 R 7.96 4.07 0.00 1.94 2.06 0.00 3.20 0.00 0.00 3.19 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.84 0.00 72 W 8.05 4.76 0.00 3.40 3.06 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 73 I 8.48 3.95 2.19 0.00 0.00 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 1.63 1.24 1.13 0.00 0.00 74 K 7.95 4.02 0.00 1.88 2.00 0.00 1.70 0.00 0.00 1.69 0.00 0.00 2.98 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.49 1.51 7.81 75 A 9.13 4.11 1.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 A 7.77 4.20 1.42 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 0.00 0.00 77 I 7.55 3.87 1.96 0.00 0.00 1.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.98 1.03 0.00 0.00 78 D 8.23 4.53 0.00 2.87 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 79 V 6.98 4.10 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 0.76 0.00 0.00 0.92 0.00 0.00 80 I 7.20 4.02 2.12 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.41 0.95 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.