NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 K 4.0474 8.3101 121.7873 56.3330 33.4485 176.3216 3 A 4.3299 7.8245 122.3383 49.6672 18.8339 176.2055 4 K 4.0993 8.2127 121.8171 59.3498 33.6061 175.8840 5 R 4.7940 7.5104 114.9162 54.5141 32.8972 174.3370 6 V 4.6229 8.4430 114.0817 59.7380 35.7156 174.4292 7 Q 5.0853 8.7813 122.3752 54.3364 31.6922 174.3284 8 A 4.6054 8.9073 123.6220 50.1029 22.0341 174.4509 9 K 4.6279 8.7558 124.1787 55.4172 33.7592 175.6966 10 I 4.7584 8.5086 127.4151 59.7863 40.9532 174.3504 11 E 5.8803 8.3291 122.7426 53.8274 34.0916 174.1563 *13 E 4.2877 8.5683 119.7743 56.4060 30.4063 174.5708 14 F 4.8553 8.3054 122.6150 54.4346 42.8244 173.0230 15 P 3.7579 0.0000 0.0000 66.2468 31.2783 176.5451 16 S 4.6792 8.4169 113.7332 57.1264 64.3725 174.5080 17 E 4.1524 8.8398 124.8773 58.0912 28.1149 176.9721 18 D 4.8279 7.7515 116.5615 53.2624 43.1373 177.5581 19 V 3.9095 8.2458 119.0693 64.9216 31.6487 177.5464 20 A 3.3947 7.7387 120.1575 54.4517 18.1980 179.5022 21 K 3.9218 7.9016 116.7244 59.3246 32.0629 179.5962 22 V 3.5712 7.1782 116.1008 65.7603 31.3926 178.1994 23 V 3.5026 7.2533 117.3106 66.5101 31.3309 176.8900 24 Y 4.2391 7.9934 118.7206 61.4004 38.5710 178.0573 25 E 3.7277 8.3733 118.8386 59.4798 29.5910 179.5417 26 A 3.8543 7.9701 120.5764 55.0917 17.7899 179.6817 27 V 3.3906 8.2195 116.7806 66.0472 31.8120 177.6024 28 L 4.3107 8.9780 120.9192 58.6281 41.7177 178.2134 29 Y 3.7973 7.8509 118.8932 61.0197 38.4796 178.2592 30 E 3.4651 7.9733 119.4429 58.6950 29.3732 178.4919 31 H 4.7606 9.2682 117.0830 57.9154 30.0731 175.9952 32 L 4.6121 7.2750 117.7653 54.3148 43.2454 176.3620 33 S 4.4118 8.2260 114.5625 58.2572 63.7408 175.1641 34 V 4.6835 7.1792 110.6720 60.2060 32.2984 172.3487 35 P 4.3916 0.0000 0.0000 63.9389 32.3021 176.2645 36 Y 3.4576 8.6781 114.0297 58.7423 34.8538 169.8990 37 R 4.2025 8.1392 117.0099 56.1579 29.7996 175.9219 38 R 4.5763 8.4567 122.2555 54.3147 31.9340 175.0647 39 S 4.3320 7.3054 114.6977 58.3925 64.3343 172.9509 40 E 4.6264 7.9642 115.2900 53.6056 33.2995 174.9652 41 I 4.8258 8.3577 124.2845 59.6829 40.9696 174.3588 42 D 4.8000 9.3036 128.4422 52.6643 42.4950 174.4752 43 F 5.6138 8.8962 129.2925 56.7147 40.6863 175.2607 44 K 4.4427 8.6545 125.8576 54.9065 35.2455 175.2416 45 L 3.9956 6.8438 128.1426 54.4086 42.5279 176.5276 46 E 4.3316 8.5673 126.1339 57.5490 32.2676 175.2784 47 G 4.0480 8.4419 113.6261 44.2334 0.0000 174.1856 48 K 4.3583 8.6976 121.9827 56.9669 33.5522 176.2348 49 K 4.7182 7.7501 119.7571 55.7500 33.9508 175.5691 50 I 4.5267 8.4465 123.5109 59.5929 40.3704 174.6686 51 I 5.3646 8.2993 126.2699 58.8607 39.7188 174.7307 52 L 4.9653 8.5643 131.0060 53.8375 42.8646 174.7153 53 D 5.0032 8.9465 127.4196 53.7675 42.7663 176.0938 54 I 4.9173 8.3553 123.0462 59.6550 40.8875 173.9312 55 K 4.9287 8.7072 128.3210 54.4881 34.5607 174.7908 56 A 4.8171 9.0440 127.7884 49.0269 22.6852 177.0528 57 T 3.8579 8.6202 109.4194 64.4426 69.3306 174.6437 58 D 4.6482 7.7459 120.1156 50.4370 43.4502 175.8684 59 S 4.1184 8.6821 114.6145 62.0712 62.4932 176.9338 60 S 4.0348 7.8195 117.9327 60.9460 62.4715 176.1820 61 A 3.8899 8.7725 123.7011 55.4162 17.8840 179.1133 62 L 3.7984 8.4327 117.9468 58.4674 42.1627 179.1654 63 R 4.0685 8.2216 118.7020 59.4978 30.1010 178.6276 64 G 3.7371 8.0093 104.5962 46.7124 0.0000 174.4650 65 T 4.2707 7.2177 114.0911 62.1819 67.2114 174.6508 66 V 4.1049 7.2871 117.5600 65.0986 32.9745 176.7590 67 N 4.0685 8.1167 114.6244 57.3500 37.9109 176.8742 68 S 3.5792 7.9470 112.6451 61.3994 62.4854 176.0949 69 Y 3.7506 7.5629 118.6955 60.2395 37.8954 177.6317 70 L 4.1265 9.8473 119.7753 57.7071 40.3149 179.2021 71 R 4.1711 8.8001 117.2472 57.4869 30.0073 178.6946 72 W 4.6982 7.6477 118.6460 59.3804 29.2792 178.3547 73 I 3.8407 7.9282 119.7733 64.4979 36.5237 178.2865 74 K 4.1136 8.3523 118.1236 58.2929 32.2227 178.0925 75 A 4.2636 7.4545 118.7828 55.2819 19.0263 178.9041 76 A 3.9211 8.1609 119.5776 55.7693 18.1701 179.6190 77 I 3.7560 7.7769 116.7350 64.7814 37.3266 177.3775 78 D 4.7184 7.7783 116.0954 54.0752 42.1136 177.1394 79 V 4.3901 7.4715 119.9502 61.3472 30.8931 175.5408 80 I 4.1909 7.1738 124.7477 61.8202 38.0871 175.6508 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 4.05 0.00 1.73 1.86 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 1.31 1.44 7.81 3 A 7.82 4.33 1.27 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 0.00 0.00 4 K 8.21 4.10 0.00 1.73 1.83 0.00 1.58 0.00 0.00 1.75 0.00 0.00 3.19 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.44 1.48 7.81 5 R 7.51 4.79 0.00 1.74 1.83 0.00 3.13 0.00 0.00 3.22 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.56 0.00 6 V 8.44 4.62 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 0.76 0.00 0.00 0.98 0.00 0.00 7 Q 8.78 5.09 0.00 1.98 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.76 6.75 0.00 0.00 0.00 0.00 0.00 2.20 2.28 0.00 8 A 8.91 4.61 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 0.00 0.00 0.00 0.00 0.00 9 K 8.76 4.63 0.00 1.79 1.73 0.00 1.73 0.00 0.00 1.72 0.00 0.00 2.98 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.38 1.68 7.81 10 I 8.51 4.76 1.94 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 1.26 0.80 0.98 0.00 0.00 11 E 8.33 5.88 0.00 1.81 1.86 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 2.23 2.15 0.00 *13 E 8.57 4.29 0.00 1.92 1.85 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 2.19 2.44 0.00 14 F 8.31 4.86 0.00 3.26 2.90 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 15 P 0.00 3.76 0.00 2.15 2.01 0.00 4.23 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.22 2.20 0.00 16 S 8.42 4.68 0.00 3.87 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 17 E 8.84 4.15 0.00 1.99 1.97 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 2.31 2.35 0.00 18 D 7.75 4.83 0.00 2.78 2.61 0.00 0.00 0.00 0.00 0.00 0.00 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 8.25 3.91 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 1.02 0.00 0.00 0.95 0.00 0.00 20 A 7.74 3.39 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 21 K 7.90 3.92 0.00 1.89 1.86 0.00 1.64 0.00 0.00 1.64 0.00 0.00 2.83 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.55 1.45 7.81 22 V 7.18 3.57 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 0.96 0.00 0.00 0.90 0.00 0.00 23 V 7.25 3.50 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 1.13 0.00 0.00 0.84 0.00 0.00 24 Y 7.99 4.24 0.00 2.97 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 25 E 8.37 3.73 0.00 2.17 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 2.44 2.75 0.00 26 A 7.97 3.85 1.33 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 27 V 8.22 3.39 2.44 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 0.77 0.00 0.00 1.12 0.00 0.00 28 L 8.98 4.31 0.00 1.47 1.50 0.89 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.00 0.00 0.00 0.00 0.00 0.00 29 Y 7.85 3.80 0.00 3.26 3.02 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 0.00 0.00 0.00 30 E 7.97 3.47 0.00 1.16 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 2.09 1.51 0.00 31 H 9.27 4.76 0.00 3.24 3.60 0.00 5.89 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 L 7.27 4.61 0.00 1.64 1.47 0.90 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 33 S 8.23 4.41 0.00 3.79 3.48 0.00 0.00 0.00 0.00 0.00 0.00 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 7.18 4.68 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 0.88 0.00 0.00 1.27 0.00 0.00 35 P 0.00 4.39 0.00 2.15 2.08 0.00 3.78 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.11 0.00 36 Y 8.68 3.46 0.00 3.07 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 37 R 8.14 4.20 0.00 2.07 2.22 0.00 3.12 0.00 0.00 3.37 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.89 0.00 38 R 8.46 4.58 0.00 1.81 1.86 0.00 3.23 0.00 0.00 3.29 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.84 0.00 39 S 7.31 4.33 0.00 3.99 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 40 E 7.96 4.63 0.00 2.08 1.83 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 2.18 2.29 0.00 41 I 8.36 4.83 1.70 0.00 0.00 0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.69 0.35 0.66 0.00 0.00 42 D 9.30 4.80 0.00 2.81 2.61 0.00 0.00 0.00 0.00 0.00 0.00 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 8.90 5.61 0.00 3.00 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 8.65 4.44 0.00 2.07 1.92 0.00 1.54 0.00 0.00 1.61 0.00 0.00 2.76 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.55 1.35 7.81 45 L 6.84 4.00 0.00 0.70 0.13 0.74 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.00 0.00 0.00 0.00 0.00 0.00 46 E 8.57 4.33 0.00 1.86 1.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.29 2.33 0.00 47 G 8.44 4.05 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 0.00 0.00 0.00 48 K 8.70 4.36 0.00 1.99 2.10 0.00 1.63 0.00 0.00 1.82 0.00 0.00 3.03 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.54 1.43 7.81 49 K 7.75 4.72 0.00 1.75 1.79 0.00 1.62 0.00 0.00 1.83 0.00 0.00 3.27 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.72 1.54 7.81 50 I 8.45 4.53 2.09 0.00 0.00 1.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 1.04 1.02 0.00 0.00 51 I 8.30 5.36 1.91 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 1.10 1.66 1.01 0.00 0.00 52 L 8.56 4.97 0.00 2.04 1.71 0.94 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 53 D 8.95 5.00 0.00 2.82 2.58 0.00 0.00 0.00 0.00 0.00 0.00 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 8.36 4.92 1.99 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 0.93 0.89 0.83 0.00 0.00 55 K 8.71 4.93 0.00 1.77 1.80 0.00 1.58 0.00 0.00 1.81 0.00 0.00 2.95 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.31 1.49 7.81 56 A 9.04 4.82 1.16 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 0.00 0.00 57 T 8.62 3.86 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 1.19 0.00 0.00 58 D 7.75 4.65 0.00 2.83 2.76 0.00 0.00 0.00 0.00 0.00 0.00 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 8.68 4.12 0.00 4.05 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 0.00 60 S 7.82 4.03 0.00 4.22 3.93 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 61 A 8.77 3.89 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 62 L 8.43 3.80 0.00 1.76 1.85 0.90 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 63 R 8.22 4.07 0.00 2.04 2.00 0.00 3.12 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 1.60 1.62 0.00 64 G 8.01 3.74 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 0.00 0.00 0.00 65 T 7.22 4.27 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 1.17 0.00 0.00 66 V 7.29 4.10 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 0.89 0.00 0.00 67 N 8.12 4.07 0.00 2.71 2.79 0.00 0.00 6.61 7.57 0.00 0.00 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 7.95 3.58 0.00 3.73 3.42 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 69 Y 7.56 3.75 0.00 2.91 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 9.85 4.13 0.00 1.76 1.75 0.94 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 71 R 8.80 4.17 0.00 1.87 2.00 0.00 3.13 0.00 0.00 3.18 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.78 0.00 72 W 7.65 4.70 0.00 3.43 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 73 I 7.93 3.84 2.15 0.00 0.00 1.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.76 1.13 0.00 0.00 74 K 8.35 4.11 0.00 1.80 1.99 0.00 1.83 0.00 0.00 1.75 0.00 0.00 3.09 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.51 1.52 7.81 75 A 7.45 4.26 1.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.16 3.92 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.78 3.76 2.13 0.00 0.00 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 1.92 1.05 1.01 0.00 0.00 78 D 7.78 4.72 0.00 2.70 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 79 V 7.47 4.39 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 0.77 0.00 0.00 0.97 0.00 0.00 80 I 7.17 4.19 2.02 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 1.27 0.81 0.93 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.