NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 R 4.2746 8.3545 119.0681 56.1529 31.2272 175.2897 3 Q 4.6425 8.3298 121.9148 51.9015 31.1837 170.3889 4 F 5.1613 8.6974 113.8086 59.1629 40.5756 175.1821 5 G 3.9906 8.9874 115.0488 46.6772 0.0000 174.4799 *6 H 4.9620 7.8644 115.8746 54.1824 29.5883 180.0973 7 L 4.2781 8.5341 124.5445 58.9111 41.9619 178.0626 *8 T 4.4476 7.2309 106.3669 59.7107 71.9101 175.3889 9 R 4.2304 8.3569 122.6096 56.0056 28.8734 175.2174 10 V 4.4106 7.8544 123.6159 60.8480 33.5854 175.3820 11 R 4.4442 8.1168 124.0810 56.5945 33.8793 174.5898 12 H 4.2872 9.0157 118.2913 56.5074 25.5947 174.2143 13 L 4.6770 7.8576 118.5802 52.8986 43.3806 175.8925 14 I 4.2982 8.2844 124.1552 59.4581 39.2676 174.9935 15 T 4.5689 7.9843 114.8310 59.7695 71.2339 173.0290 16 Y 4.7899 8.3192 119.5888 56.5392 41.3809 175.1515 17 S 4.7519 8.5203 118.5390 57.1266 67.2005 173.2151 18 L 4.7989 8.0827 121.7250 52.4500 44.4341 176.6506 19 S 4.2472 8.5216 115.5700 58.1397 62.7593 173.8051 20 P 4.1808 0.0000 0.0000 65.0459 31.1356 177.5589 21 F 4.5845 7.8647 115.0206 58.2700 39.1893 176.0061 22 E 4.5634 7.9695 119.4806 56.0051 29.7905 174.9422 23 Q 4.6041 7.5321 116.0215 54.6782 31.8556 173.7552 24 R 4.6000 8.1572 115.8851 54.1218 31.6257 174.6717 25 P 4.2969 0.0000 0.0000 64.6931 32.0230 177.1925 26 F 4.6412 7.7294 121.8672 55.8426 38.6296 172.9899 27 P 4.3776 0.0000 0.0000 62.5204 33.4455 176.2654 28 H 4.0702 8.6433 114.6634 56.5710 26.0418 175.9114 29 Y 4.2514 7.0132 117.9223 59.7251 38.3893 178.6029 30 F 4.5991 8.7410 117.0009 59.3700 40.4766 176.8364 31 S 4.3905 8.7323 117.3370 62.0158 62.4012 176.3845 32 K 4.5759 8.0517 116.9774 53.9475 34.3358 178.9507 33 G 3.7761 7.8862 104.1964 48.3701 0.0000 175.3883 34 V 3.6480 8.9555 119.2333 65.0721 32.0075 176.2376 35 P 4.2827 0.0000 0.0000 66.3009 31.2365 177.8685 36 N 4.0924 8.0703 113.5511 56.6577 38.5423 177.5742 37 V 3.6112 7.4942 118.6984 65.8298 31.5037 177.9406 38 W 4.0288 8.2296 128.0068 60.1551 30.4276 177.8475 39 R 3.9672 8.7113 118.3987 58.5499 29.8025 177.6259 40 R 4.2580 7.4201 116.3171 58.3140 31.0803 177.8312 41 L 3.9392 7.4978 119.9606 56.9340 42.6883 176.3076 42 R 4.1423 6.6880 119.7338 53.1525 28.3624 173.5051 43 A 4.4383 7.0381 129.4914 51.7944 22.0523 177.3517 44 C 4.6538 7.3123 112.7872 60.4296 31.0987 176.9097 45 I 3.7326 7.5281 118.0110 63.1103 34.8110 182.1208 46 L 4.3226 7.8007 117.0064 55.6870 41.5177 178.1940 47 R 4.4083 8.9990 118.1948 56.6312 32.2615 177.6770 48 V 3.6118 7.3937 116.8654 65.2307 32.0193 177.1812 49 A 3.9994 7.8586 120.6136 55.9790 18.1592 177.3966 50 P 3.8720 0.0000 0.0000 66.1546 31.4121 175.8564 51 P 4.4926 0.0000 0.0000 65.0380 31.1966 178.7274 52 F 4.5322 7.8524 116.9575 60.4073 38.9260 177.1319 53 L 4.0232 8.6383 120.1156 58.2708 41.9733 178.5117 54 A 4.1031 8.7622 123.3299 56.1309 18.2224 179.8241 *55 F 4.0134 8.2518 118.6786 62.7219 37.9184 178.3860 56 Y 4.5048 8.3117 119.8637 60.8882 38.4790 178.1751 57 L 3.8931 8.2333 119.2843 58.1786 41.8885 179.6324 58 L 4.1876 7.9642 119.5166 58.1934 41.8615 178.4106 59 Y 4.1513 8.1512 119.6280 61.0671 38.8007 177.9563 60 T 3.1824 7.7321 116.7788 66.0841 68.4961 175.9412 61 W 4.3417 8.7138 130.4387 60.8420 30.6808 177.7814 62 G 3.3683 8.3638 105.3688 48.0908 0.0000 175.2910 63 T 3.7593 7.7642 112.8563 64.3094 68.4395 176.1558 64 Q 3.8443 7.8784 120.2807 58.3178 28.9792 178.3437 65 E 3.8250 7.8963 120.3773 59.2593 29.1426 178.4036 66 F 4.0952 7.8988 120.5277 61.4326 39.1989 176.2478 67 E 3.6313 8.0849 116.0609 57.4241 29.6239 177.4028 68 K 4.2077 7.9462 119.3482 58.9166 32.8492 177.6594 69 S 4.3165 7.1971 111.9736 59.6518 62.6050 175.1548 70 K 4.0904 7.2355 121.4547 58.3820 32.6209 177.9264 71 R 3.9673 7.7471 118.2358 56.7800 30.5470 177.2200 72 K 4.1823 8.3918 124.3458 54.6058 32.9353 177.4135 73 N 4.6652 8.5182 120.5844 51.3734 37.9001 175.8630 *74 P 4.4059 0.0000 0.0000 63.4724 30.6157 172.9735 75 A 4.6285 7.6931 116.7295 52.2690 19.4874 177.5477 76 A 3.8785 7.9068 120.9027 54.4427 18.3234 178.3417 77 Y 4.5687 6.8397 111.5321 56.8218 38.5953 174.0232 78 V 4.4451 8.2646 125.8794 62.4567 32.1418 175.3645 79 N 4.5594 7.9940 121.0190 53.2437 39.4795 174.3051 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 R 8.35 4.27 0.00 1.85 1.80 0.00 3.19 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 1.45 1.20 0.00 3 Q 8.33 4.64 0.00 2.12 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.57 6.80 0.00 0.00 0.00 0.00 0.00 2.18 2.01 0.00 4 F 8.70 5.16 0.00 3.00 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 5 G 8.99 3.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 H 7.86 4.96 0.00 2.88 2.86 0.00 7.20 0.00 0.00 0.00 0.00 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 L 8.53 4.28 0.00 1.69 1.79 0.97 1.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 0.00 0.00 0.00 0.00 0.00 0.00 *8 T 7.23 4.45 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 1.21 0.00 0.00 9 R 8.36 4.23 0.00 1.73 1.89 0.00 3.20 0.00 0.00 3.14 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.64 0.00 10 V 7.85 4.41 2.04 0.00 0.00 0.00 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 0.91 0.00 0.00 11 R 8.12 4.44 0.00 1.64 1.37 0.00 3.24 0.00 0.00 3.15 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.57 0.00 12 H 9.02 4.29 0.00 3.32 3.47 0.00 5.68 0.00 0.00 0.00 0.00 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 L 7.86 4.68 0.00 1.57 1.54 0.91 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 14 I 8.28 4.30 1.76 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 1.38 0.56 0.43 0.00 0.00 15 T 7.98 4.57 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 1.15 0.00 0.00 16 Y 8.32 4.79 0.00 2.85 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 17 S 8.52 4.75 0.00 3.81 3.71 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 18 L 8.08 4.80 0.00 1.60 1.56 0.93 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 19 S 8.52 4.25 0.00 3.93 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 0.00 20 P 0.00 4.18 0.00 1.28 1.78 0.00 3.54 0.00 0.00 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.96 0.00 21 F 7.86 4.58 0.00 3.11 3.08 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 22 E 7.97 4.56 0.00 2.01 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 2.35 2.41 0.00 23 Q 7.53 4.60 0.00 2.06 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.84 6.72 0.00 0.00 0.00 0.00 0.00 2.38 2.29 0.00 24 R 8.16 4.60 0.00 1.75 1.85 0.00 3.19 0.00 0.00 3.22 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.61 0.00 25 P 0.00 4.30 0.00 2.10 2.08 0.00 3.66 0.00 0.00 3.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.05 0.00 26 F 7.73 4.64 0.00 3.02 2.81 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 27 P 0.00 4.38 0.00 1.95 1.91 0.00 3.83 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.85 0.00 28 H 8.64 4.07 0.00 3.33 3.37 0.00 5.83 0.00 0.00 0.00 0.00 6.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 Y 7.01 4.25 0.00 2.72 3.59 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 30 F 8.74 4.60 0.00 3.19 3.23 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 31 S 8.73 4.39 0.00 3.92 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 32 K 8.05 4.58 0.00 1.61 1.72 0.00 1.81 0.00 0.00 1.82 0.00 0.00 2.88 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.33 0.99 7.81 33 G 7.89 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 0.00 0.00 0.00 0.00 34 V 8.96 3.65 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 1.07 0.00 0.00 0.75 0.00 0.00 35 P 0.00 4.28 0.00 2.26 2.16 0.00 3.81 0.00 0.00 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.28 0.00 36 N 8.07 4.09 0.00 3.04 2.90 0.00 0.00 6.78 7.56 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 37 V 7.49 3.61 2.30 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 1.03 0.00 0.00 1.02 0.00 0.00 38 W 8.23 4.03 0.00 3.61 3.31 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 0.00 0.00 0.00 39 R 8.71 3.97 0.00 2.02 2.15 0.00 3.31 0.00 0.00 3.46 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.75 0.00 40 R 7.42 4.26 0.00 2.02 1.86 0.00 3.17 0.00 0.00 3.07 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.89 0.00 41 L 7.50 3.94 0.00 1.47 1.13 0.60 0.61 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 42 R 6.69 4.14 0.00 0.67 1.31 0.00 3.70 0.00 0.00 3.47 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.40 0.00 43 A 7.04 4.44 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 44 C 7.31 4.65 0.00 2.92 2.81 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 45 I 7.53 3.73 1.87 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 1.30 0.72 0.91 0.00 0.00 46 L 7.80 4.32 0.00 1.58 1.71 0.90 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 47 R 9.00 4.41 0.00 1.81 1.86 0.00 3.10 0.00 0.00 3.10 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.53 0.00 48 V 7.39 3.61 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 0.59 0.00 0.00 0.77 0.00 0.00 49 A 7.86 4.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 3.87 0.00 2.26 2.21 0.00 3.75 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.17 0.00 51 P 0.00 4.49 0.00 2.36 2.39 0.00 3.71 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.14 2.00 0.00 52 F 7.85 4.53 0.00 3.40 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 53 L 8.64 4.02 0.00 1.77 1.90 0.97 1.30 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 54 A 8.76 4.10 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 *55 F 8.25 4.01 0.00 2.31 2.34 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 56 Y 8.31 4.50 0.00 3.11 3.36 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 57 L 8.23 3.89 0.00 1.96 1.79 1.04 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 58 L 7.96 4.19 0.00 1.87 1.96 1.18 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 59 Y 8.15 4.15 0.00 3.05 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 60 T 7.73 3.18 4.13 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 0.00 0.00 0.00 1.04 0.00 0.00 61 W 8.71 4.34 0.00 3.34 3.45 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.36 3.37 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 0.00 63 T 7.76 3.76 4.07 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 0.91 0.00 0.00 64 Q 7.88 3.84 0.00 1.95 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.15 6.97 0.00 0.00 0.00 0.00 0.00 2.28 2.38 0.00 65 E 7.90 3.83 0.00 1.17 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 1.88 2.15 0.00 66 F 7.90 4.10 0.00 2.96 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 67 E 8.08 3.63 0.00 2.14 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 2.27 2.27 0.00 68 K 7.95 4.21 0.00 1.85 1.82 0.00 1.66 0.00 0.00 1.62 0.00 0.00 2.98 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.30 1.40 7.81 69 S 7.20 4.32 0.00 3.57 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 70 K 7.24 4.09 0.00 1.49 1.69 0.00 1.48 0.00 0.00 1.47 0.00 0.00 2.57 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.09 1.00 7.81 71 R 7.75 3.97 0.00 1.74 1.83 0.00 3.14 0.00 0.00 3.21 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.69 0.00 72 K 8.39 4.18 0.00 1.77 1.59 0.00 1.80 0.00 0.00 1.74 0.00 0.00 2.95 0.00 0.00 2.70 0.00 0.00 0.00 0.00 1.35 1.00 7.81 73 N 8.52 4.67 0.00 2.64 2.74 0.00 0.00 6.78 7.76 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 *74 P 0.00 4.41 0.00 2.08 2.04 0.00 3.66 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 1.64 0.00 75 A 7.69 4.63 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 76 A 7.91 3.88 0.78 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 0.00 0.00 77 Y 6.84 4.57 0.00 3.01 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 78 V 8.26 4.45 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 0.87 0.00 0.00 0.94 0.00 0.00 79 N 7.99 4.56 0.00 2.71 2.65 0.00 0.00 6.95 7.56 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 * Residues marked with a * may have inaccurate shift predictions.