NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 P 4.3462 0.0000 0.0000 62.5209 32.7672 176.1732 5 R 3.5649 9.2617 123.3097 58.3994 30.1347 174.9115 6 Y 4.8676 7.7950 114.3325 55.9063 40.7057 174.5255 7 K 4.7088 8.5204 122.0655 55.2031 36.0196 175.7529 8 A 4.5821 8.3907 120.4112 52.3841 19.4839 178.7577 9 D 4.4248 8.2503 117.9245 57.8028 40.4468 178.4479 10 I 3.8646 8.1439 118.5077 64.1042 37.6240 177.4713 11 G 3.9412 8.3512 105.1942 46.4611 0.0000 175.4484 12 G 3.8742 8.4381 107.6379 45.6592 0.0000 173.8437 13 G 4.1551 6.4114 108.5647 45.3651 0.0000 173.9749 14 S 4.6216 8.2816 115.5449 57.4699 65.3930 173.6056 15 L 4.0622 8.9594 119.4306 57.1938 42.0168 177.3530 16 K 3.7820 8.1244 116.0724 56.7868 29.8019 174.9958 17 L 3.9544 7.8562 123.1991 57.6749 42.0227 176.0208 18 P 4.2504 0.0000 0.0000 65.8848 31.3529 178.4277 19 E 4.0388 8.1533 116.6448 59.5732 29.3564 179.5040 20 S 4.2145 8.1642 115.2301 61.5322 62.8607 176.9008 21 R 4.0000 8.4687 121.3939 59.2276 29.7436 179.1663 22 I 3.8324 7.4254 118.8606 64.2699 37.0459 178.5489 23 I 3.8788 7.8634 120.5232 64.2723 36.9619 178.2045 24 A 3.8457 8.4577 122.2632 54.9416 18.0898 179.7494 25 G 3.6705 8.1689 104.1387 48.2340 0.0000 175.9113 26 L 4.1978 7.9006 121.7507 57.3361 41.3614 179.7082 27 L 3.6058 7.6954 118.4992 57.5467 41.4296 179.2184 28 L 4.4317 7.8222 118.2130 57.1694 41.6256 179.0726 29 E 4.3539 8.2248 117.6614 57.6599 29.9266 177.2223 30 G 3.8675 8.3817 109.9650 45.8651 0.0000 172.8608 31 V 4.5722 7.7326 117.5048 58.3280 35.6362 176.5429 32 T 4.2062 8.2092 112.6048 61.3360 70.7803 175.3042 33 E 4.0476 8.6924 120.4151 59.9402 29.5201 178.8953 34 D 4.4100 8.1752 119.4212 57.2372 40.8914 178.4894 35 Q 4.0113 7.9754 119.9201 58.4283 29.1223 177.8703 36 W 4.2719 8.4219 129.9112 60.6444 30.6920 178.1902 37 R 3.4832 8.0181 117.8908 59.1935 29.3864 178.4026 38 H 3.9340 8.3560 117.8782 59.3418 29.8049 176.9855 39 A 3.9177 8.3044 123.0623 54.9923 17.7523 179.7263 40 I 3.3514 7.1255 111.0550 64.1741 37.6598 178.1686 41 E 4.0004 7.9717 119.4486 56.7583 29.5976 176.9601 42 V 4.0888 7.4512 115.8560 64.4441 33.1576 176.8683 43 E 3.9009 7.8324 116.8553 57.2037 29.9436 176.1649 44 N 4.3086 7.9321 115.7034 53.6867 36.9454 175.8058 45 V 3.6120 7.8489 111.3648 63.7978 32.0363 177.8580 46 L 4.2191 7.7303 117.5451 54.4464 42.1322 176.0510 47 Q 3.6334 7.9881 116.8418 57.0157 26.9646 175.7681 48 R 4.2122 7.8838 122.2579 55.9960 29.8147 177.9784 *54 A 4.3829 8.5475 123.0272 53.3218 20.7354 178.9632 55 K 3.9543 7.9059 114.1351 59.5633 32.0697 179.7818 56 R 3.9567 7.9306 117.8387 59.1999 30.0547 178.6778 57 Q 3.9874 8.0685 119.0907 59.3247 29.1991 178.3898 58 S 4.2706 7.9632 115.0464 61.4693 62.8830 176.6545 59 S 4.3400 8.2873 118.8874 61.3123 62.5814 176.0886 60 L 3.9690 8.1929 123.2005 58.7495 41.8897 179.0185 61 M 4.0555 8.2337 118.4139 58.2669 31.7583 178.9190 62 R 3.6299 8.1612 118.8177 59.3431 30.0349 178.1029 63 N 4.2218 8.4816 115.4023 56.4809 38.9961 176.9280 64 R 4.0601 8.4193 119.5261 59.7989 30.2279 179.1490 65 L 4.2145 7.9162 118.2607 57.3679 41.3982 178.6087 66 E 4.6059 8.2091 115.7331 57.5640 29.9743 178.1796 67 T 4.2171 7.8844 110.2800 63.3999 69.2864 173.1673 68 M 4.8931 8.2148 120.6023 53.3358 35.6609 174.2787 69 G 3.6963 8.4480 106.2110 42.0193 0.0000 172.1300 70 P 3.5332 0.0000 0.0000 65.2504 31.1145 178.8371 71 E 3.8964 7.8282 116.9641 59.3407 29.5040 178.9583 72 L 3.5937 7.1398 119.7319 57.4858 42.0407 178.4787 73 W 4.4666 7.8321 119.0753 60.1373 28.9310 178.2502 74 Q 4.0265 8.4267 119.3824 59.3409 28.4751 178.0914 75 M 4.0395 7.8443 119.4374 58.2397 31.7363 178.9247 76 V 3.5880 7.6640 117.3446 66.0240 31.8576 177.8333 77 R 4.0500 8.1705 117.3001 59.0489 30.0983 177.2902 78 D 4.9286 8.2719 116.2466 53.7814 42.3872 176.9579 79 G 3.8949 7.6802 108.4818 44.2021 0.0000 173.6098 80 S 4.3743 8.2467 114.5444 57.9271 64.9615 175.2343 81 T 3.8186 8.4125 118.4506 67.1343 68.1447 176.5503 82 Q 3.9441 7.9664 120.6226 58.9567 29.1959 178.0318 83 V 3.5297 7.6172 119.0274 65.9867 31.5667 177.8626 84 A 3.9836 8.5215 120.7999 55.2715 18.1999 179.4637 85 I 3.6577 7.9247 117.1333 64.3356 38.0169 178.1852 86 Q 4.2124 8.2585 118.8811 58.7230 28.5122 178.5095 87 A 4.0111 8.0953 122.0610 55.1205 18.3580 179.8272 88 V 3.6097 8.1331 117.0317 66.0803 31.4991 177.8844 89 F 4.4512 8.7573 120.6890 61.4385 39.0748 177.0632 90 A 3.7844 8.1151 120.1472 55.0182 18.2144 179.4153 91 A 3.9782 8.2332 119.1384 55.3158 18.2007 179.7750 92 A 4.0445 8.1687 118.8274 55.1726 18.8507 179.6801 93 I 3.7997 7.9420 118.6033 64.5295 37.0084 178.2952 94 K 3.9867 8.0935 119.2333 60.2093 32.0143 177.8363 95 H 4.6737 8.2893 117.0820 57.1277 30.1708 174.5594 96 S 4.6044 7.9108 114.5120 55.8589 63.3407 174.0908 97 T 4.1901 8.4968 127.2719 65.8072 68.0290 176.1371 98 L 4.3722 8.2276 122.0322 58.1408 42.3748 178.6475 99 L 4.2484 8.4473 120.3610 58.2445 42.1384 178.9146 100 G 3.7511 8.5568 105.9439 48.2705 0.0000 175.3276 101 D 4.6675 8.8824 121.8229 56.7387 40.7620 178.5421 102 F 3.4767 8.1412 121.2392 61.0454 39.2098 177.2550 103 L 3.6042 7.7060 117.9737 57.7226 41.2568 178.9895 104 D 4.1975 8.1724 116.7856 57.0276 41.3655 177.4974 105 L 4.5157 8.0775 116.6556 54.8710 42.7215 176.3952 106 V 4.1134 7.1447 115.6491 64.0172 33.7213 177.3184 107 V 3.2843 7.3933 118.2596 65.8572 31.4380 177.5692 108 R 4.2838 8.0382 118.5952 59.8556 29.9156 178.0136 109 D 4.3823 8.0370 116.7902 57.0935 41.2396 177.8940 110 Q 4.0204 7.9941 118.7976 58.7273 28.4338 177.9960 111 F 4.3298 7.7210 115.7817 58.6554 38.8429 176.6182 112 R 4.2495 7.8369 119.3323 57.7860 30.2258 176.2851 113 M 4.2782 7.3382 117.6257 54.9912 32.6071 175.3316 114 F 4.4849 8.6772 122.6031 59.0638 40.5131 175.6577 115 R 3.4580 8.0706 125.7036 56.1409 26.9204 173.8697 116 P 4.4070 0.0000 0.0000 62.8434 32.9922 175.9387 117 D 5.2134 8.3502 121.4032 51.3641 43.0620 175.3778 118 L 4.9075 8.6489 119.4198 52.9673 41.0978 173.9751 119 P 4.5100 0.0000 0.0000 62.1717 32.8900 178.4213 120 R 3.9423 8.6144 120.2253 58.6398 29.7477 179.1686 121 K 3.9818 8.2496 118.0300 60.4727 32.3227 178.8979 122 M 4.1776 8.4139 119.9425 57.8428 31.8019 178.4954 123 W 4.1243 8.3288 128.2001 60.4883 31.0733 177.3602 124 D 4.3188 8.3578 118.9163 57.9063 40.3830 179.2439 125 Q 4.2909 8.3203 119.5168 58.1240 28.5923 178.1106 126 Y 3.9907 7.8565 120.5035 60.6092 38.8794 177.8907 127 L 3.2381 7.3280 119.8662 57.6001 41.4476 179.1134 128 E 3.8179 7.8322 118.3424 59.6960 29.4698 179.4161 129 Q 3.9384 7.9047 119.0391 59.2994 29.0751 177.9897 130 C 3.7468 7.6594 118.0436 62.6649 27.7700 176.2465 131 R 3.8471 7.5107 118.2934 59.3142 29.7600 178.0011 132 N 4.3557 7.6147 114.8990 57.0691 38.9549 176.6051 133 R 4.4291 7.8549 117.2716 56.7846 31.2603 176.0361 134 D 4.7533 7.9831 118.1898 51.1783 41.3629 174.0570 135 P 4.3853 0.0000 0.0000 64.1655 31.6004 177.3129 136 L 4.5570 7.7114 116.4357 54.4291 42.8449 178.6113 137 M 4.4221 7.5430 115.9156 54.9423 31.3314 176.8587 *142 D 4.7493 8.8223 119.2696 55.4738 43.3797 177.8384 143 S 4.1506 7.9998 113.6933 61.7172 62.8570 176.6059 144 T 3.8530 7.8794 118.5512 66.2432 68.3147 176.0886 145 A 4.0848 8.0940 122.1896 55.6296 18.3794 179.3437 146 N 4.3328 8.3574 114.7497 56.4078 38.5883 177.9460 147 K 4.0048 8.0519 119.6699 59.0204 32.1210 178.9979 148 L 3.9243 8.4479 120.9596 58.2723 42.0396 179.0103 149 A 3.0517 8.0692 120.4261 54.9845 18.2299 179.2003 150 D 4.2687 7.9123 117.3939 57.6602 40.8923 178.8005 151 C 4.0528 8.1098 119.0389 62.3624 31.7403 175.6003 152 V 3.4393 7.4949 119.8060 66.3985 30.5797 177.7020 153 Y 3.8909 7.9938 116.2429 60.7095 37.6271 178.3227 154 R 3.9919 8.3219 120.1039 59.4268 30.2096 178.4563 155 I 3.9098 7.8477 119.6001 64.6871 37.2130 178.4502 156 L 4.0283 7.7705 119.2898 57.4764 41.1590 179.7834 157 V 3.9049 7.7097 119.2236 65.4843 31.5859 177.5647 158 E 4.0981 8.4026 117.7613 59.4828 29.4535 179.5529 159 V 3.6485 7.5189 117.3600 62.8083 31.7963 177.0909 160 G 4.0163 7.8179 106.8318 45.2131 0.0000 174.9627 161 Y 4.3097 8.1097 117.9151 60.1661 37.7664 175.7847 162 I 5.4068 7.4210 115.9774 58.4835 40.6336 176.0300 *167 T 4.1450 8.2227 109.9142 60.6134 70.2945 173.6284 168 Y 4.0553 7.4221 118.0260 58.4826 35.7538 170.8742 169 R 4.4695 7.9094 118.3566 56.5455 31.1764 176.0856 170 L 4.9095 8.5394 123.5797 53.4112 43.3540 175.9463 171 K 4.9867 9.0006 123.0712 54.4132 35.4205 176.2053 172 S 4.2522 8.8686 119.6648 58.2016 63.8685 174.0197 173 V 4.1158 7.2575 113.8356 59.4846 34.6354 175.3402 174 R 4.1220 8.4240 125.3577 55.2064 30.0916 175.7991 175 I 4.1364 8.2177 127.5533 60.5731 37.9323 177.0210 176 S 4.3334 9.8166 121.4417 58.6396 64.5211 176.0380 177 G 3.6302 8.7220 110.7841 47.9455 0.0000 175.5866 178 E 3.9605 8.1189 121.0849 59.1186 29.7646 178.9970 179 V 3.6538 7.6589 118.2690 66.3534 31.6197 177.9396 180 M 4.1227 8.2826 118.5951 58.3749 31.6568 178.7397 181 S 4.0583 8.3646 113.4656 61.4352 62.5888 175.4587 182 Y 3.9166 7.8763 121.7563 60.7466 38.4388 178.2075 183 L 3.9635 8.1595 119.7397 57.7684 41.6635 179.7575 184 R 3.8580 8.1121 117.9804 59.4744 29.8859 179.1298 185 E 3.9264 8.1448 116.7308 58.5030 29.3664 178.1546 186 N 4.5847 7.3601 114.3326 52.0917 38.8728 174.4657 187 N 4.2192 7.9028 116.2913 54.9474 37.0793 176.0416 188 E 4.3848 8.1266 118.0905 54.6780 26.1633 176.3410 189 Q 4.0001 7.8936 122.8265 59.4477 28.9951 178.7324 190 Y 4.0605 7.9425 119.5069 60.7333 38.9420 177.5742 191 V 3.4663 7.9344 118.7097 65.9615 31.2783 177.6088 192 I 3.6428 7.9776 119.7582 64.6393 36.8013 178.3271 193 R 4.0159 7.7012 117.7180 59.4487 29.9194 177.7354 194 C 4.1490 7.3742 114.8619 61.8005 28.4601 175.4740 195 I 4.0376 7.8442 119.9279 61.7326 37.7075 175.0004 196 Q 4.5629 7.4164 120.1731 54.5710 29.7044 174.5045 197 V 4.4343 8.6069 117.0677 60.5678 32.9693 176.4678 198 S 3.6693 7.8173 120.3879 58.1596 62.8347 173.7382 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 4 P 0.00 4.35 0.00 2.17 2.31 0.00 3.44 0.00 0.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 2.07 0.00 5 R 9.26 3.56 0.00 1.50 1.59 0.00 2.95 0.00 0.00 2.71 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 1.21 0.00 6 Y 7.80 4.87 0.00 2.99 2.77 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 0.00 0.00 0.00 0.00 7 K 8.52 4.71 0.00 1.85 1.77 0.00 1.56 0.00 0.00 1.71 0.00 0.00 2.99 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.32 1.43 7.81 8 A 8.39 4.58 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 9 D 8.25 4.42 0.00 2.79 2.87 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 0.00 0.00 0.00 10 I 8.14 3.86 2.01 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.75 1.05 0.00 0.00 11 G 8.35 3.94 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 0.00 0.00 0.00 12 G 8.44 3.87 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 0.00 0.00 0.00 0.00 0.00 0.00 13 G 6.41 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 0.00 0.00 0.00 14 S 8.28 4.62 0.00 4.24 3.94 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 15 L 8.96 4.06 0.00 1.74 1.83 0.97 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 16 K 8.12 3.78 0.00 1.91 1.99 0.00 1.72 0.00 0.00 1.58 0.00 0.00 2.85 0.00 0.00 3.23 0.00 0.00 0.00 0.00 1.39 1.37 7.81 17 L 7.86 3.95 0.00 1.77 1.67 0.94 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 18 P 0.00 4.25 0.00 2.20 2.10 0.00 3.66 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.19 0.00 19 E 8.15 4.04 0.00 2.21 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 2.41 2.46 0.00 20 S 8.16 4.21 0.00 4.10 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 21 R 8.47 4.00 0.00 2.01 1.99 0.00 3.13 0.00 0.00 3.36 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 1.87 0.00 22 I 7.43 3.83 2.02 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 1.53 0.73 0.92 0.00 0.00 23 I 7.86 3.88 1.92 0.00 0.00 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 0.80 0.85 0.00 0.00 24 A 8.46 3.85 1.45 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 0.00 0.00 25 G 8.17 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.90 4.20 0.00 2.02 1.86 1.08 0.78 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 27 L 7.70 3.61 0.00 0.85 0.13 -0.09 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.00 0.00 0.00 0.00 0.00 0.00 28 L 7.82 4.43 0.00 1.84 1.84 1.08 1.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 29 E 8.22 4.35 0.00 2.15 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 0.00 2.54 2.35 0.00 30 G 8.38 3.87 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 0.00 0.00 0.00 0.00 0.00 0.00 31 V 7.73 4.57 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 0.86 0.00 0.00 1.06 0.00 0.00 32 T 8.21 4.21 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 1.23 0.00 0.00 33 E 8.69 4.05 0.00 2.27 2.29 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 2.41 2.39 0.00 34 D 8.18 4.41 0.00 2.74 2.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 Q 7.98 4.01 0.00 2.14 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.81 0.00 0.00 0.00 0.00 0.00 2.38 2.46 0.00 36 W 8.42 4.27 0.00 3.36 3.21 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 37 R 8.02 3.48 0.00 2.05 2.12 0.00 3.28 0.00 0.00 3.15 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.94 0.00 38 H 8.36 3.93 0.00 3.23 3.43 0.00 5.79 0.00 0.00 0.00 0.00 7.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 A 8.30 3.92 1.32 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 0.00 0.00 0.00 0.00 0.00 0.00 40 I 7.13 3.35 1.40 0.00 0.00 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.44 -0.56 0.00 0.00 41 E 7.97 4.00 0.00 1.89 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 2.19 2.18 0.00 42 V 7.45 4.09 1.66 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 0.70 0.00 0.00 0.82 0.00 0.00 43 E 7.83 3.90 0.00 2.09 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.32 2.25 0.00 44 N 7.93 4.31 0.00 2.89 2.76 0.00 0.00 7.69 7.71 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 45 V 7.85 3.61 2.05 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 0.74 0.00 0.00 0.84 0.00 0.00 46 L 7.73 4.22 0.00 1.58 1.68 0.90 0.92 0.00 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8.21 4.89 0.00 1.94 2.23 0.00 0.00 0.00 0.00 0.00 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.57 2.69 0.00 69 G 8.45 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 3.53 0.00 1.96 1.99 0.00 3.22 0.00 0.00 2.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.57 0.00 71 E 7.83 3.90 0.00 2.29 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 2.47 2.44 0.00 72 L 7.14 3.59 0.00 0.27 1.15 0.60 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 73 W 7.83 4.47 0.00 3.58 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 74 Q 8.43 4.03 0.00 2.35 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.80 0.00 0.00 0.00 0.00 0.00 2.38 2.61 0.00 75 M 7.84 4.04 0.00 2.10 2.18 0.00 0.00 0.00 0.00 0.00 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.81 2.53 0.00 76 V 7.66 3.59 2.28 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 0.82 0.00 0.00 1.00 0.00 0.00 77 R 8.17 4.05 0.00 1.88 1.99 0.00 3.31 0.00 0.00 3.26 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.83 0.00 78 D 8.27 4.93 0.00 2.81 2.70 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.68 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 0.00 0.00 0.00 80 S 8.25 4.37 0.00 4.06 4.03 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 81 T 8.41 3.82 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 82 Q 7.97 3.94 0.00 2.14 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.91 0.00 0.00 0.00 0.00 0.00 2.40 2.45 0.00 83 V 7.62 3.53 2.09 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 0.96 0.00 0.00 0.94 0.00 0.00 84 A 8.52 3.98 1.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.92 3.66 1.96 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 1.49 1.39 0.99 0.00 0.00 86 Q 8.26 4.21 0.00 2.43 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.59 0.00 0.00 0.00 0.00 0.00 2.43 2.50 0.00 87 A 8.10 4.01 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 88 V 8.13 3.61 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 1.18 0.00 0.00 1.02 0.00 0.00 89 F 8.76 4.45 0.00 3.15 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 90 A 8.12 3.78 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 91 A 8.23 3.98 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 92 A 8.17 4.04 1.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 I 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 F 8.14 3.48 0.00 2.93 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 0.00 103 L 7.71 3.60 0.00 1.86 1.68 0.96 0.51 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 0.00 104 D 8.17 4.20 0.00 2.64 2.71 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 0.00 105 L 8.08 4.52 0.00 1.82 1.78 1.12 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 106 V 7.14 4.11 1.57 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 0.90 0.00 0.00 0.94 0.00 0.00 107 V 7.39 3.28 1.84 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 0.67 0.00 0.00 0.14 0.00 0.00 108 R 8.04 4.28 0.00 1.95 2.00 0.00 3.14 0.00 0.00 3.09 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.65 0.00 109 D 8.04 4.38 0.00 2.82 2.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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3.99 0.00 3.20 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 0.00 127 L 7.33 3.24 0.00 1.49 1.38 0.84 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.38 0.00 0.00 0.00 0.00 0.00 0.00 128 E 7.83 3.82 0.00 2.14 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 2.27 2.38 0.00 129 Q 7.90 3.94 0.00 2.22 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.41 6.79 0.00 0.00 0.00 0.00 0.00 2.34 2.40 0.00 130 C 7.66 3.75 0.00 2.44 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 131 R 7.51 3.85 0.00 1.88 1.94 0.00 3.31 0.00 0.00 3.11 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.69 0.00 132 N 7.61 4.36 0.00 2.68 3.05 0.00 0.00 7.34 6.95 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 0.00 133 R 7.85 4.43 0.00 2.16 2.07 0.00 3.25 0.00 0.00 3.21 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.77 0.00 134 D 7.98 4.75 0.00 2.82 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 0.00 135 P 0.00 4.39 0.00 2.07 2.09 0.00 3.70 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 2.02 2.10 0.00 136 L 7.71 4.56 0.00 1.82 1.68 0.90 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 137 M 7.54 4.42 0.00 2.03 2.06 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.87 2.83 0.00 *142 D 8.82 4.75 0.00 2.74 2.77 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 0.00 0.00 0.00 0.00 143 S 8.00 4.15 0.00 4.05 4.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 144 T 7.88 3.85 4.28 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 1.25 0.00 0.00 145 A 8.09 4.08 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 0.00 146 N 8.36 4.33 0.00 2.76 2.88 0.00 0.00 7.11 6.56 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 0.00 147 K 8.05 4.00 0.00 1.86 1.86 0.00 1.69 0.00 0.00 1.58 0.00 0.00 2.90 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.46 1.65 7.81 148 L 8.45 3.92 0.00 1.96 1.97 1.04 1.17 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 0.00 149 A 8.07 3.05 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 0.00 150 D 7.91 4.27 0.00 3.01 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 0.00 151 C 8.11 4.05 0.00 3.06 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 0.00 152 V 7.49 3.44 1.08 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 0.42 0.00 0.00 0.59 0.00 0.00 153 Y 7.99 3.89 0.00 3.00 3.01 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 0.00 154 R 8.32 3.99 0.00 2.04 2.09 0.00 3.12 0.00 0.00 3.18 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.69 0.00 155 I 7.85 3.91 2.09 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.79 1.05 0.00 0.00 156 L 7.77 4.03 0.00 1.87 1.74 0.72 0.62 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 0.00 157 V 7.71 3.90 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 1.05 0.00 0.00 1.12 0.00 0.00 158 E 8.40 4.10 0.00 2.05 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.34 2.49 0.00 159 V 7.52 3.65 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 0.40 0.00 0.00 0.56 0.00 0.00 160 G 7.82 4.02 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 0.00 0.00 0.00 161 Y 8.11 4.31 0.00 3.21 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 0.00 162 I 7.42 5.41 2.02 0.00 0.00 1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 2.08 1.17 0.00 0.00 *167 T 8.22 4.14 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 1.16 0.00 0.00 168 Y 7.42 4.06 0.00 3.19 3.16 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 0.00 169 R 7.91 4.47 0.00 1.77 1.82 0.00 3.01 0.00 0.00 3.09 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.58 0.00 170 L 8.54 4.91 0.00 1.19 1.10 0.41 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 171 K 9.00 4.99 0.00 1.74 1.67 0.00 1.80 0.00 0.00 1.74 0.00 0.00 3.01 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.37 1.38 7.81 172 S 8.87 4.25 0.00 3.87 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 0.00 173 V 7.26 4.12 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 0.35 0.00 0.00 -0.23 0.00 0.00 174 R 8.42 4.12 0.00 1.69 1.79 0.00 3.25 0.00 0.00 3.20 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.68 0.00 175 I 8.22 4.14 2.00 0.00 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.01 1.02 0.00 0.00 176 S 9.82 4.33 0.00 4.01 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 0.00 177 G 8.72 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 0.00 178 E 8.12 3.96 0.00 2.06 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 2.40 2.39 0.00 179 V 7.66 3.65 2.27 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 1.04 0.00 0.00 0.96 0.00 0.00 180 M 8.28 4.12 0.00 2.08 2.12 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.63 2.86 0.00 181 S 8.36 4.06 0.00 3.97 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 182 Y 7.88 3.92 0.00 3.16 3.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 183 L 8.16 3.96 0.00 1.94 1.72 0.96 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 184 R 8.11 3.86 0.00 1.82 1.94 0.00 3.11 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 1.63 1.91 0.00 185 E 8.14 3.93 0.00 1.79 1.89 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 2.29 2.43 0.00 186 N 7.36 4.58 0.00 2.23 2.54 0.00 0.00 7.05 8.06 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 0.00 187 N 7.90 4.22 0.00 2.83 2.90 0.00 0.00 6.89 7.72 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 0.00 188 E 8.13 4.38 0.00 2.04 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 2.38 2.53 0.00 189 Q 7.89 4.00 0.00 2.11 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.93 0.00 0.00 0.00 0.00 0.00 2.57 2.41 0.00 190 Y 7.94 4.06 0.00 3.03 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 0.00 191 V 7.93 3.47 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 1.10 0.00 0.00 1.05 0.00 0.00 192 I 7.98 3.64 2.01 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 1.40 0.81 0.89 0.00 0.00 193 R 7.70 4.02 0.00 1.90 1.93 0.00 3.25 0.00 0.00 3.20 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.64 0.00 194 C 7.37 4.15 0.00 2.62 2.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 195 I 7.84 4.04 1.83 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 1.55 0.63 0.96 0.00 0.00 196 Q 7.42 4.56 0.00 2.10 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.47 6.89 0.00 0.00 0.00 0.00 0.00 2.23 2.30 0.00 197 V 8.61 4.43 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 0.81 0.00 0.00 198 S 7.82 3.67 0.00 3.02 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 * Residues marked with a * may have inaccurate shift predictions.