NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 K 4.3614 8.3144 121.7909 56.4197 33.3236 175.3071 3 N 4.6621 9.4143 125.0021 51.5577 40.6465 170.0747 4 I 4.4905 8.8573 126.2583 60.2420 38.7781 174.6806 5 K 4.7002 8.7157 125.4037 55.0509 37.5483 175.1803 6 I 5.6535 8.6789 122.4026 58.7100 41.0922 174.3374 *8 R 4.3511 8.2596 121.5911 56.6796 31.1616 175.4813 9 L 4.8465 8.7180 127.1688 53.9159 42.9279 178.6864 10 V 3.7249 8.3826 120.3438 64.5446 31.5239 177.4513 11 T 4.1169 7.8306 108.7277 62.0858 68.9480 174.4121 12 G 4.0781 8.0215 110.9417 45.7458 0.0000 174.3365 13 E 4.2740 7.9992 118.1311 56.3314 31.3019 175.5172 14 D 5.0884 8.5322 121.0098 52.7763 43.4955 175.3251 15 I 4.7379 8.0811 123.9053 59.3373 40.4515 174.3538 16 I 4.8503 8.6155 125.6264 59.3453 41.2366 174.4845 17 G 4.3365 7.9565 114.0492 45.4979 0.0000 171.6787 18 N 4.9371 8.6958 119.3056 53.3013 39.5275 173.6168 19 I 5.0510 8.5614 128.3363 59.5591 39.4700 175.6906 20 S 4.5940 8.8985 120.3376 56.7972 66.3921 172.9830 21 E 4.9255 8.9300 123.2707 53.9516 29.5915 174.6279 22 S 4.7331 8.2822 118.3351 57.1078 65.5759 174.6415 23 Q 3.3148 8.4529 123.9521 57.4616 26.8902 174.6824 24 G 4.1847 8.4125 107.5550 46.7729 0.0000 172.3280 25 L 5.0463 7.9343 118.6453 52.5205 45.9481 175.7534 26 I 4.7506 8.7796 123.1477 60.0040 39.8115 174.5912 27 T 4.9916 8.9027 124.3295 62.0207 70.7804 173.5782 28 I 5.0437 9.1916 127.3950 59.4852 40.1122 174.6993 29 K 5.1753 8.9131 126.0250 54.2294 34.8054 176.1040 30 K 4.1514 8.4872 121.1854 57.5112 29.5154 174.6752 31 A 4.9339 7.5973 120.5701 51.2848 20.9925 177.7341 32 F 5.2234 9.5691 121.3525 55.5424 43.2984 174.5893 33 V 4.2841 9.1936 123.0793 62.5533 32.9784 175.2062 34 I 4.5874 8.5808 129.5226 60.5088 37.5072 175.2623 35 I 4.3779 8.8867 130.3399 59.2574 38.5435 174.5265 36 P 5.1415 0.0000 0.0000 60.8876 33.5301 174.8975 *38 Q 3.8200 8.3787 119.4500 55.3487 29.5835 173.0521 *44 P 4.1220 0.0000 0.0000 62.2064 31.3447 176.2606 45 V 3.7654 8.1809 123.7943 61.2541 32.2279 175.3876 46 Q 4.4476 8.5739 124.8596 54.5136 30.1975 173.6850 47 L 4.8090 8.3382 125.1665 53.4301 43.6269 175.9689 48 V 4.4397 8.8324 123.1513 61.0564 34.5131 174.0080 49 L 5.1450 8.5337 127.6652 53.7291 42.8615 175.8829 50 S 4.9867 9.0217 118.1568 55.4724 66.1774 171.3008 51 P 3.7188 0.0000 0.0000 63.0197 31.0237 176.1570 52 W 4.3299 8.8386 135.0000 60.1935 31.4551 176.5035 53 Q 4.0296 7.7985 121.6916 53.1185 28.0696 173.9604 54 P 4.2176 0.0000 0.0000 64.4716 32.0357 177.2971 55 Y 4.7700 7.3225 115.8196 58.2258 37.8539 174.6464 56 T 4.6645 7.2721 112.9017 60.9452 70.4988 173.2827 57 D 4.7210 8.4606 124.4973 54.0173 41.6142 176.8084 58 D 4.4052 7.9571 122.6862 55.4069 41.4694 177.5781 59 K 4.1834 8.9381 127.1212 57.0471 32.3805 175.0081 60 E 5.2858 7.9735 115.7200 54.6459 32.6240 177.9372 61 I 4.6688 8.7519 123.6144 58.8938 41.2381 174.3884 62 V 4.9850 8.5927 126.5395 61.1078 33.2978 174.6831 63 I 4.7791 8.6548 120.8818 58.8716 41.0501 174.5706 64 D 4.7677 8.6831 124.2686 53.9680 42.0149 176.8403 65 D 4.5263 8.4896 125.4667 55.6429 39.6735 178.4724 66 S 4.2280 9.1532 115.0521 60.4606 63.2218 174.9767 67 K 4.3428 8.1777 120.1677 56.1276 32.1323 175.7107 68 V 4.7699 7.4416 119.7584 61.1039 33.3179 175.4316 69 I 4.0627 8.7524 129.1805 63.8401 37.5011 176.2775 70 T 4.7890 7.3961 107.1396 60.1663 71.7625 173.3781 71 I 4.7807 8.2084 123.1683 59.9197 40.3076 174.7670 72 T 4.7391 8.5164 120.2171 60.5798 71.3004 172.6026 73 S 4.6630 8.5439 122.9124 56.3575 64.2747 172.4382 74 P 4.3955 0.0000 0.0000 61.9927 32.1030 176.3440 75 K 4.1043 8.4634 121.4689 57.0336 33.0289 178.4838 76 D 4.3875 8.8364 123.7206 59.0337 39.5229 179.6850 77 D 4.6053 8.1497 119.9569 57.3726 40.7229 179.0120 78 I 3.9065 7.6912 121.5396 63.5392 37.1036 178.4904 79 I 3.7833 7.8073 122.7741 64.7677 36.9307 178.9035 80 K 3.9659 8.1580 124.7826 59.9493 31.0457 181.0093 81 S 4.3917 7.7811 117.2972 60.7459 62.7107 175.8608 82 Y 3.8179 8.3410 125.6975 60.9189 38.5372 178.5425 83 E 4.0174 8.9282 119.7281 61.2916 29.6038 181.1418 84 S 4.4157 8.3543 115.6288 61.0301 62.7602 175.4764 85 H 4.3418 7.7954 117.4815 55.7703 28.1348 175.3501 86 T 3.8992 7.5162 117.5573 62.4612 68.8731 172.8605 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 4.36 0.00 1.75 1.81 0.00 1.73 0.00 0.00 1.76 0.00 0.00 2.89 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.37 1.48 7.81 3 N 9.41 4.66 0.00 2.81 2.77 0.00 0.00 6.84 6.83 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 4 I 8.86 4.49 1.72 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.83 0.40 0.00 0.00 5 K 8.72 4.70 0.00 1.55 1.56 0.00 1.58 0.00 0.00 1.59 0.00 0.00 2.80 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.39 1.49 7.81 6 I 8.68 5.65 1.80 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 0.99 0.77 0.89 0.00 0.00 *8 R 8.26 4.35 0.00 1.92 1.82 0.00 3.19 0.00 0.00 3.64 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.70 0.00 9 L 8.72 4.85 0.00 1.60 1.58 0.82 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 0.00 0.00 0.00 0.00 10 V 8.38 3.72 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 0.73 0.00 0.00 0.94 0.00 0.00 11 T 7.83 4.12 4.29 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 0.00 0.00 0.00 1.27 0.00 0.00 12 G 8.02 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 13 E 8.00 4.27 0.00 1.88 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 0.00 2.45 2.39 0.00 14 D 8.53 5.09 0.00 2.53 2.50 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.08 4.74 1.42 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.69 -0.36 0.36 0.00 0.00 16 I 8.62 4.85 1.79 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 0.49 1.57 1.13 0.00 0.00 17 G 7.96 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 0.00 0.00 0.00 0.00 18 N 8.70 4.94 0.00 2.92 2.80 0.00 0.00 7.51 7.37 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 19 I 8.56 5.05 1.84 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 1.36 0.96 0.89 0.00 0.00 20 S 8.90 4.59 0.00 3.86 3.91 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 21 E 8.93 4.93 0.00 1.85 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 2.21 2.10 0.00 22 S 8.28 4.73 0.00 3.83 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 23 Q 8.45 3.31 0.00 2.23 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 7.35 0.00 0.00 0.00 0.00 0.00 2.28 2.29 0.00 24 G 8.41 4.18 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 0.00 25 L 7.93 5.05 0.00 1.72 1.54 0.94 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 26 I 8.78 4.75 1.89 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 1.23 0.70 0.91 0.00 0.00 27 T 8.90 4.99 4.27 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 1.25 0.00 0.00 28 I 9.19 5.04 2.04 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 1.03 0.96 0.00 0.00 29 K 8.91 5.18 0.00 1.76 1.76 0.00 1.86 0.00 0.00 1.79 0.00 0.00 2.85 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.53 1.28 7.81 30 K 8.49 4.15 0.00 2.43 2.07 0.00 1.85 0.00 0.00 1.71 0.00 0.00 2.95 0.00 0.00 2.73 0.00 0.00 0.00 0.00 1.35 0.98 7.81 31 A 7.60 4.93 1.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 F 9.57 5.22 0.00 3.09 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 33 V 9.19 4.28 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 1.02 0.00 0.00 1.10 0.00 0.00 34 I 8.58 4.59 1.86 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 1.24 0.71 0.91 0.00 0.00 35 I 8.89 4.38 1.90 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.62 0.93 0.00 0.00 36 P 0.00 5.14 0.00 2.07 2.09 0.00 3.41 0.00 0.00 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 1.80 0.00 *38 Q 8.38 3.82 0.00 2.32 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.06 6.76 0.00 0.00 0.00 0.00 0.00 2.24 1.93 0.00 *44 P 0.00 4.12 0.00 2.24 2.14 0.00 3.82 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.96 0.00 45 V 8.18 3.77 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 0.70 0.00 0.00 0.93 0.00 0.00 46 Q 8.57 4.45 0.00 2.15 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.04 6.97 0.00 0.00 0.00 0.00 0.00 2.36 2.43 0.00 47 L 8.34 4.81 0.00 1.57 1.57 0.92 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 48 V 8.83 4.44 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 0.99 0.00 0.00 0.95 0.00 0.00 49 L 8.53 5.14 0.00 1.14 1.48 0.74 0.84 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 50 S 9.02 4.99 0.00 3.94 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 51 P 0.00 3.72 0.00 1.79 1.65 0.00 3.73 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 1.96 1.87 0.00 52 W 8.84 4.33 0.00 3.16 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 53 Q 7.80 4.03 0.00 1.78 1.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.00 6.72 0.00 0.00 0.00 0.00 0.00 1.16 1.48 0.00 54 P 0.00 4.22 0.00 2.03 2.00 0.00 3.06 0.00 0.00 3.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.97 1.60 0.00 55 Y 7.32 4.77 0.00 2.90 2.83 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 56 T 7.27 4.66 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 1.14 0.00 0.00 57 D 8.46 4.72 0.00 2.69 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 58 D 7.96 4.41 0.00 2.65 2.78 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 0.00 59 K 8.94 4.18 0.00 1.68 1.80 0.00 1.74 0.00 0.00 1.85 0.00 0.00 2.88 0.00 0.00 2.67 0.00 0.00 0.00 0.00 1.43 1.00 7.81 60 E 7.97 5.29 0.00 1.71 1.72 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 2.12 1.87 0.00 61 I 8.75 4.67 2.06 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 1.05 0.68 1.04 0.00 0.00 62 V 8.59 4.98 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 0.85 0.00 0.00 0.96 0.00 0.00 63 I 8.65 4.78 1.95 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 1.22 1.22 1.16 0.00 0.00 64 D 8.68 4.77 0.00 2.72 2.59 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.49 4.53 0.00 2.89 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 66 S 9.15 4.23 0.00 3.96 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 67 K 8.18 4.34 0.00 1.95 1.90 0.00 1.66 0.00 0.00 1.60 0.00 0.00 2.86 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.43 1.55 7.81 68 V 7.44 4.77 2.18 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 0.79 0.00 0.00 0.90 0.00 0.00 69 I 8.75 4.06 1.85 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 1.35 0.65 0.90 0.00 0.00 70 T 7.40 4.79 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 1.19 0.00 0.00 71 I 8.21 4.78 1.84 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 1.18 0.64 0.86 0.00 0.00 72 T 8.52 4.74 4.20 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 1.25 0.00 0.00 73 S 8.54 4.66 0.00 3.98 3.81 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 0.00 0.00 0.00 74 P 0.00 4.40 0.00 2.14 2.01 0.00 3.76 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 1.85 0.00 75 K 8.46 4.10 0.00 1.82 1.76 0.00 1.67 0.00 0.00 1.84 0.00 0.00 2.91 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.51 1.42 7.81 76 D 8.84 4.39 0.00 2.68 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 77 D 8.15 4.61 0.00 2.67 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 78 I 7.69 3.91 1.96 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 1.53 1.18 0.89 0.00 0.00 79 I 7.81 3.78 1.98 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 1.44 0.88 0.93 0.00 0.00 80 K 8.16 3.97 0.00 1.77 1.83 0.00 1.81 0.00 0.00 1.70 0.00 0.00 2.93 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.38 1.33 7.81 81 S 7.78 4.39 0.00 3.99 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 82 Y 8.34 3.82 0.00 3.10 3.15 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 0.00 0.00 0.00 0.00 83 E 8.93 4.02 0.00 1.97 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 2.25 2.20 0.00 84 S 8.35 4.42 0.00 3.96 4.11 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 85 H 7.80 4.34 0.00 2.85 2.60 0.00 5.89 0.00 0.00 0.00 0.00 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 T 7.52 3.90 4.15 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 0.00 0.00 0.00 1.21 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.