NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4184 8.1627 118.3201 55.0584 33.3758 173.8956 2 M 3.9836 8.1526 120.7170 54.9156 32.0089 174.5017 3 R 4.4059 8.5198 126.1483 56.3784 32.3786 175.2446 4 F 4.8233 6.9655 113.9821 57.4071 39.9401 172.1014 5 M 5.1440 7.9937 117.3625 54.4140 35.9869 173.3215 6 L 5.0264 9.0989 122.8841 53.0576 46.8029 175.6953 7 L 5.0671 9.0993 120.4210 51.9210 44.9102 175.6663 8 F 5.7388 9.4561 118.2910 54.4575 41.7865 174.8034 9 S 4.5189 8.6579 115.4764 56.9715 64.5745 174.2050 10 R 3.3951 7.9984 119.9061 59.4774 29.7498 176.0821 11 Q 4.1561 7.6615 115.8764 54.9578 29.9772 176.4326 12 G 4.0408 8.5496 113.1033 45.5680 0.0000 173.9041 13 K 4.4570 7.6249 118.0208 54.1252 33.9113 176.4888 14 L 4.4979 8.5401 126.7242 55.1926 42.5320 176.3096 15 R 4.6067 9.2383 124.0533 55.6217 32.8688 175.5464 16 L 4.5627 7.0902 117.1090 54.3798 45.2192 172.6169 17 Q 4.9042 8.8055 124.6436 54.4207 31.8976 175.5645 18 K 4.4147 8.0107 122.1017 55.6217 35.4765 174.3545 19 W 5.1207 8.8872 128.3515 55.5201 30.2959 175.8905 20 Y 4.5227 8.6114 122.3472 57.1970 38.3536 175.7825 21 L 4.2232 8.5205 120.0243 54.8726 44.3877 173.8560 22 A 3.8505 7.7592 128.5623 51.4070 19.6070 176.3810 23 T 4.1230 7.5891 115.3433 61.5172 72.0266 174.0423 24 S 4.2033 8.4608 120.1028 57.9592 65.4684 174.3166 25 D 4.2690 8.5752 123.9181 58.0620 40.8696 178.3923 26 K 3.6933 8.1164 117.5369 59.9241 32.0376 178.0766 27 E 3.8364 7.9279 117.3575 60.4954 29.5675 178.8908 28 R 3.3148 7.8769 117.7105 57.9764 29.8201 178.7462 29 K 3.9529 7.8160 117.3260 60.5341 32.5087 177.8987 30 K 3.7219 9.0090 117.8400 59.8133 31.4981 179.3553 31 M 3.7728 8.6080 120.7271 56.2188 32.9493 179.0443 32 V 3.0320 9.3798 112.3913 66.9807 31.6645 178.2331 33 R 3.7146 5.8400 114.0620 59.4615 29.6176 177.9509 34 E 3.8063 8.3772 120.6589 58.6239 29.7680 178.8403 35 L 3.5564 8.4212 121.0960 57.6783 42.0014 179.0597 36 M 4.5928 7.4411 117.7065 58.7456 32.3321 178.1729 37 Q 3.9510 8.3212 119.5507 59.9657 28.9432 178.9842 38 V 3.6816 7.4981 118.6543 65.9905 31.7301 177.3380 39 V 3.5035 8.8573 119.7014 63.4088 31.2601 177.1248 40 L 4.2701 8.3783 119.4379 59.5391 42.4546 180.3196 41 A 3.9962 7.8284 120.0002 54.6388 19.0446 178.1044 42 R 4.2811 8.1420 115.7170 55.3973 31.2435 176.9113 43 K 4.1964 8.4932 121.1338 55.8176 32.6761 176.4822 44 P 4.4457 0.0000 0.0000 65.3711 31.7585 178.0961 45 K 4.0129 8.1867 118.1911 59.7232 32.0846 176.9706 46 M 4.1564 7.0900 114.6705 55.5726 32.0465 174.4722 47 C 4.4975 8.2358 113.8281 58.1037 32.2894 173.1592 48 S 5.4351 8.1124 114.1469 58.7579 64.2259 173.5928 49 F 5.8932 7.9217 118.3407 54.6436 41.8504 174.2444 50 L 4.8591 8.5096 123.8501 53.3277 46.0173 174.8359 51 E 4.9189 8.9014 124.4986 54.8534 30.4761 175.2535 52 W 4.7018 9.1515 135.0000 56.9412 34.1428 175.5594 53 R 2.8848 8.2997 122.7752 57.2775 27.2043 175.0683 54 D 4.8330 7.6801 124.0282 54.5900 42.0417 173.7458 55 L 4.5502 7.8612 118.0007 53.8208 43.4344 175.9399 56 K 4.9118 9.0615 120.7307 55.1513 33.9277 176.3414 57 V 4.4972 8.4762 118.2000 59.9769 34.7593 175.0538 58 V 5.3429 8.9411 121.7324 61.7160 35.3258 173.1254 59 Y 5.9991 8.7071 120.9630 57.3996 40.1535 173.3084 60 K 4.5488 8.5006 120.9680 54.7872 36.3719 174.6410 61 R 4.9545 8.7354 127.0614 55.6790 31.1604 175.2099 62 Y 4.4620 9.6008 125.4827 56.5256 39.4201 175.4548 63 A 3.5973 8.4246 132.4149 53.3929 17.5823 177.8918 64 S 4.3750 8.3899 103.4276 58.9589 63.4267 174.4998 65 L 4.6013 8.1766 122.4224 54.8922 45.7653 174.2533 66 Y 5.5090 9.1482 123.9827 56.5187 40.7733 174.5936 67 F 4.8583 8.8532 121.5286 56.0440 41.8488 174.3092 68 C 6.1651 9.0615 120.6312 57.4228 32.9607 172.6009 69 C 5.3549 8.2825 112.8755 58.6663 32.2706 172.1300 70 A 5.1820 7.8261 120.0393 50.2566 22.1711 175.0673 71 I 5.0289 9.3566 120.2390 58.1723 42.4788 174.2179 72 E 4.3199 8.7573 122.9731 56.2137 29.9430 178.7836 73 G 3.8517 8.5893 114.1554 48.6790 0.0000 173.7372 74 Q 4.2580 7.4269 121.7020 55.2722 28.5534 173.7342 75 D 4.5924 7.3090 115.3642 51.8305 45.2593 174.5241 76 N 4.5544 8.2956 120.0718 52.1870 38.7537 174.8010 77 E 3.5111 8.4027 126.9071 59.8738 29.5024 178.6078 78 L 4.0237 7.9524 116.8194 58.3825 41.5152 179.1115 79 I 3.6321 7.6686 118.7878 64.8995 38.2101 177.4436 80 T 3.9708 7.7327 116.0158 67.0439 68.4054 175.4969 81 L 4.1152 7.9759 121.3093 58.9307 41.8677 178.8382 82 E 4.0753 8.1877 117.9368 59.4377 29.6212 179.2544 83 L 4.1546 8.7970 121.3981 58.7387 42.1496 178.3780 84 I 3.6138 7.8664 117.9321 65.0795 37.1029 177.2970 85 H 3.9996 8.2820 118.6142 59.6422 29.7551 177.3748 86 R 3.8751 9.0473 121.6308 59.6342 30.0961 177.1814 87 Y 4.6244 8.4133 119.3597 61.3009 38.5792 178.4552 88 V 3.2345 7.5765 112.2076 64.9955 31.7241 177.6995 89 E 4.0291 8.1279 117.8597 60.4740 29.2176 178.4283 90 L 3.8463 8.5459 117.4582 57.9849 42.0230 180.0745 91 L 4.2348 8.3076 118.2688 58.6304 41.9520 178.5269 92 D 4.3610 9.2563 118.4352 58.1296 40.8101 177.9945 93 K 4.0724 8.4364 123.0113 58.8306 32.4963 178.2336 94 Y 4.2917 7.8855 119.0404 60.7188 39.0929 176.3892 95 F 4.7081 8.6749 114.5812 55.6665 39.6946 172.3384 96 G 3.6916 8.1117 115.6142 45.2608 0.0000 173.8098 97 S 4.3998 8.8852 117.5899 57.7135 61.3209 172.4372 98 V 3.8913 7.6288 124.1171 62.6129 32.7305 176.0859 99 C 4.5365 9.8595 120.2035 58.8336 34.1937 175.6619 100 E 3.1691 7.8553 122.6837 56.1619 32.0960 179.1340 101 L 3.7937 7.4133 118.0563 58.1123 43.2179 178.6626 102 D 4.4496 8.5548 118.8536 58.0673 40.3398 179.2451 103 I 3.7795 7.9582 119.6687 64.9169 36.9618 178.6324 104 I 3.6895 7.5011 118.9846 64.3765 37.2296 178.0738 105 F 4.2071 8.5423 117.2876 59.2775 38.9224 175.9105 106 N 5.4965 8.6705 115.9065 52.8962 40.1549 176.5514 107 F 4.3800 8.7882 116.1217 61.4374 37.8483 177.2058 108 E 3.3597 8.7602 116.7894 58.6380 29.6315 178.9402 109 K 4.5239 9.4130 119.6656 59.2234 32.5375 179.2588 110 A 4.2856 8.3822 120.2744 56.4656 18.4507 178.2153 111 Y 3.8739 9.4669 115.4743 60.5776 37.5619 179.6178 112 F 4.1253 7.7543 117.4386 61.1440 39.2753 177.8743 113 I 3.5132 8.4015 117.8462 65.3176 37.0646 177.5157 114 L 3.8617 8.7489 120.3792 58.9748 41.9735 179.1466 115 D 4.3331 8.7372 118.6681 57.0407 41.2301 177.8718 116 E 4.7657 8.7272 117.6324 56.1778 30.9702 176.2986 117 F 4.9532 9.4149 122.4643 59.1481 41.5030 174.7496 118 L 5.0426 7.7049 117.7134 53.1573 44.3912 175.3777 119 M 4.8408 8.7386 120.4582 55.1438 35.6586 174.9775 120 G 4.1179 9.9543 111.9420 46.8531 0.0000 173.8934 121 G 3.7030 9.8818 103.1410 45.5418 0.0000 173.0459 122 D 4.7089 7.9833 119.1874 53.1713 44.7607 173.6246 123 V 4.2578 8.1479 120.2337 62.3011 31.8646 176.0916 124 Q 4.3363 8.8421 125.9421 57.6890 29.3083 174.8668 125 D 4.8091 7.8260 116.4306 53.7370 45.0488 174.5737 126 T 4.3927 8.2035 107.0131 62.5721 71.0705 173.3726 127 S 3.9901 8.1860 116.7641 58.1611 62.3090 174.3383 128 K 3.7481 8.9423 128.1965 59.7779 32.2828 179.6611 129 K 3.9146 8.3593 117.3689 60.1796 32.7140 179.3906 130 S 4.0009 8.5517 113.6350 61.9573 62.4074 175.8912 131 V 3.6108 7.9962 121.3733 65.7963 31.1253 177.5696 132 L 3.6701 8.5571 115.1322 57.9968 41.8708 180.5919 133 K 4.3481 8.7681 118.3116 59.7623 32.4645 178.2226 134 A 3.9996 8.2646 121.5106 54.5902 18.0886 179.1233 135 I 3.5727 8.1797 117.1082 64.9206 38.4562 176.9953 136 E 4.0874 9.0189 120.0338 59.1507 28.7959 178.3390 137 Q 3.9800 8.4508 117.1216 59.2493 29.0511 179.3942 138 A 3.9818 8.1262 121.4139 55.4148 18.4000 179.0043 139 D 4.3013 8.0781 116.7553 57.8037 41.0323 179.3502 140 L 3.9464 7.4618 118.1186 57.8190 41.4043 179.3598 141 L 3.8847 7.6928 118.8084 58.3248 42.2983 178.1615 142 Q 4.0204 8.1350 118.7466 59.6158 28.7652 178.2403 143 E 3.9460 8.2933 119.0032 59.7773 29.5106 179.3144 144 E 4.4014 7.8473 116.6616 57.6887 29.4691 178.4750 145 D 4.5189 8.3685 119.7063 56.8834 41.2830 177.8524 146 E 4.3281 8.0588 118.1576 57.7365 30.2644 176.5812 147 S 4.5446 7.8445 118.0397 55.7284 62.5662 171.9081 148 P 4.2957 0.0000 0.0000 63.0739 30.5611 177.8259 *149 R 4.1254 7.6968 119.6638 57.2515 30.0134 177.2639 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 1 M 8.16 4.42 0.00 2.07 2.22 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.67 0.00 2 M 8.15 3.98 0.00 1.54 1.68 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.39 2.01 0.00 3 R 8.52 4.41 0.00 1.74 1.27 0.00 3.33 0.00 0.00 3.15 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.67 0.00 4 F 6.97 4.82 0.00 2.85 3.33 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 5 M 7.99 5.14 0.00 2.02 1.79 0.00 0.00 0.00 0.00 0.00 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.82 2.50 0.00 6 L 9.10 5.03 0.00 1.06 0.97 0.56 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 7 L 9.10 5.07 0.00 1.51 1.35 0.75 -0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 8 F 9.46 5.74 0.00 3.08 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 9 S 8.66 4.52 0.00 3.90 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 10 R 8.00 3.40 0.00 1.51 1.84 0.00 2.88 0.00 0.00 2.96 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.62 0.00 11 Q 7.66 4.16 0.00 2.02 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 7.39 0.00 0.00 0.00 0.00 0.00 2.31 2.35 0.00 12 G 8.55 4.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 K 7.62 4.46 0.00 1.78 1.74 0.00 1.68 0.00 0.00 1.75 0.00 0.00 2.87 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.56 1.32 7.81 14 L 8.54 4.50 0.00 1.63 1.60 0.92 0.84 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 15 R 9.24 4.61 0.00 1.61 1.88 0.00 3.40 0.00 0.00 3.12 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.65 0.00 16 L 7.09 4.56 0.00 1.69 1.39 -0.10 0.38 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 17 Q 8.81 4.90 0.00 1.66 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.61 6.41 0.00 0.00 0.00 0.00 0.00 2.39 2.39 0.00 18 K 8.01 4.41 0.00 1.85 1.68 0.00 1.54 0.00 0.00 1.85 0.00 0.00 3.04 0.00 0.00 2.53 0.00 0.00 0.00 0.00 1.58 1.75 7.81 19 W 8.89 5.12 0.00 3.24 3.25 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 0.00 0.00 0.00 0.00 20 Y 8.61 4.52 0.00 3.02 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 21 L 8.52 4.22 0.00 1.69 1.70 0.97 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 22 A 7.76 3.85 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 23 T 7.59 4.12 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 0.99 0.00 0.00 24 S 8.46 4.20 0.00 3.94 3.80 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 25 D 8.58 4.27 0.00 2.64 2.64 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.12 3.69 0.00 1.78 1.80 0.00 1.73 0.00 0.00 1.73 0.00 0.00 2.90 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.52 1.50 7.81 27 E 7.93 3.84 0.00 2.00 1.93 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 2.32 2.38 0.00 28 R 7.88 3.31 0.00 1.80 1.31 0.00 2.71 0.00 0.00 2.25 7.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 1.20 0.00 29 K 7.82 3.95 0.00 1.90 1.91 0.00 1.69 0.00 0.00 1.75 0.00 0.00 2.92 0.00 0.00 3.22 0.00 0.00 0.00 0.00 1.57 1.53 7.81 30 K 9.01 3.72 0.00 1.86 1.89 0.00 1.60 0.00 0.00 1.85 0.00 0.00 3.13 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.55 1.73 7.81 31 M 8.61 3.77 0.00 2.32 2.48 0.00 0.00 0.00 0.00 0.00 2.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.60 3.05 0.00 32 V 9.38 3.03 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 0.99 0.00 0.00 1.13 0.00 0.00 33 R 5.84 3.71 0.00 2.09 2.15 0.00 2.88 0.00 0.00 3.20 7.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 1.71 0.00 34 E 8.38 3.81 0.00 2.22 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 0.00 2.36 2.45 0.00 35 L 8.42 3.56 0.00 1.61 1.33 -0.79 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.04 0.00 0.00 0.00 0.00 0.00 0.00 36 M 7.44 4.59 0.00 2.45 2.30 0.00 0.00 0.00 0.00 0.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.75 2.69 0.00 37 Q 8.32 3.95 0.00 2.14 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 6.79 0.00 0.00 0.00 0.00 0.00 2.37 2.40 0.00 38 V 7.50 3.68 1.93 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 0.80 0.00 0.00 0.91 0.00 0.00 39 V 8.86 3.50 2.36 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 0.87 0.00 0.00 0.96 0.00 0.00 40 L 8.38 4.27 0.00 1.91 1.93 1.00 1.55 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 41 A 7.83 4.00 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 42 R 8.14 4.28 0.00 1.92 1.95 0.00 3.15 0.00 0.00 3.25 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.95 0.00 43 K 8.49 4.20 0.00 1.80 1.75 0.00 1.69 0.00 0.00 1.89 0.00 0.00 2.94 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.55 1.39 7.81 44 P 0.00 4.45 0.00 2.16 2.19 0.00 3.78 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.98 0.00 45 K 8.19 4.01 0.00 1.77 1.91 0.00 1.78 0.00 0.00 1.70 0.00 0.00 2.97 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.44 1.46 7.81 46 M 7.09 4.16 0.00 2.12 2.14 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 2.79 2.53 0.00 47 C 8.24 4.50 0.00 2.90 2.92 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 48 S 8.11 5.44 0.00 3.24 4.19 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 0.00 0.00 0.00 49 F 7.92 5.89 0.00 2.91 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 50 L 8.51 4.86 0.00 1.61 1.41 0.87 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 51 E 8.90 4.92 0.00 1.93 1.91 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 2.27 2.33 0.00 52 W 9.15 4.70 0.00 3.28 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 53 R 8.30 2.88 0.00 0.67 0.66 0.00 2.96 0.00 0.00 2.25 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 1.14 0.00 54 D 7.68 4.83 0.00 2.70 2.65 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.86 4.55 0.00 1.57 1.57 0.83 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 56 K 9.06 4.91 0.00 1.54 1.60 0.00 1.56 0.00 0.00 1.51 0.00 0.00 2.73 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.32 1.32 7.81 57 V 8.48 4.50 2.01 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 0.88 0.00 0.00 1.00 0.00 0.00 58 V 8.94 5.34 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 1.65 0.00 0.00 0.89 0.00 0.00 59 Y 8.71 6.00 0.00 2.91 2.74 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 60 K 8.50 4.55 0.00 1.96 1.94 0.00 1.87 0.00 0.00 2.12 0.00 0.00 2.80 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.61 1.50 7.81 61 R 8.74 4.95 0.00 2.08 1.90 0.00 3.35 0.00 0.00 3.22 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.66 0.00 62 Y 9.60 4.46 0.00 3.16 2.99 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 63 A 8.42 3.60 1.25 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 0.00 0.00 0.00 0.00 0.00 0.00 64 S 8.39 4.38 0.00 3.88 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 L 8.18 4.60 0.00 1.70 1.66 0.84 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.02 0.00 0.00 0.00 0.00 0.00 0.00 66 Y 9.15 5.51 0.00 2.83 2.82 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 67 F 8.85 4.86 0.00 2.96 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 68 C 9.06 6.17 0.00 2.80 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 69 C 8.28 5.35 0.00 2.87 2.96 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 0.00 0.00 0.00 70 A 7.83 5.18 0.72 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 0.00 0.00 71 I 9.36 5.03 1.74 0.00 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 1.33 0.85 0.00 0.00 72 E 8.76 4.32 0.00 1.86 1.81 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 2.30 2.44 0.00 73 G 8.59 3.85 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 0.00 0.00 0.00 74 Q 7.43 4.26 0.00 1.94 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.65 0.00 0.00 0.00 0.00 0.00 2.32 2.26 0.00 75 D 7.31 4.59 0.00 2.75 2.33 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 76 N 8.30 4.55 0.00 2.78 2.66 0.00 0.00 6.85 7.65 0.00 0.00 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 E 8.40 3.51 0.00 1.32 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 1.54 2.00 0.00 78 L 7.95 4.02 0.00 1.73 1.78 0.98 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 0.00 0.00 0.00 0.00 0.00 0.00 79 I 7.67 3.63 2.01 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 1.64 0.62 0.94 0.00 0.00 80 T 7.73 3.97 4.41 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 1.17 0.00 0.00 81 L 7.98 4.12 0.00 1.95 2.00 1.06 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 82 E 8.19 4.08 0.00 2.25 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 0.00 2.42 2.53 0.00 83 L 8.80 4.15 0.00 1.69 1.94 0.78 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 0.00 0.00 0.00 0.00 84 I 7.87 3.61 1.92 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.86 0.55 0.00 0.00 85 H 8.28 4.00 0.00 3.29 3.52 0.00 5.69 0.00 0.00 0.00 0.00 6.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 R 9.05 3.88 0.00 2.10 2.34 0.00 3.12 0.00 0.00 3.09 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 1.65 0.00 87 Y 8.41 4.62 0.00 3.10 2.98 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 0.00 0.00 0.00 88 V 7.58 3.23 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 -0.29 0.00 0.00 1.00 0.00 0.00 89 E 8.13 4.03 0.00 2.36 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 2.32 2.47 0.00 90 L 8.55 3.85 0.00 2.03 1.73 0.80 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 91 L 8.31 4.23 0.00 1.70 1.64 -0.16 0.78 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 92 D 9.26 4.36 0.00 2.78 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 93 K 8.44 4.07 0.00 1.86 1.91 0.00 1.87 0.00 0.00 1.67 0.00 0.00 3.03 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.50 1.49 7.81 94 Y 7.89 4.29 0.00 2.99 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 95 F 8.67 4.71 0.00 3.00 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 96 G 8.11 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 0.00 0.00 0.00 97 S 8.89 4.40 0.00 4.09 3.95 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 98 V 7.63 3.89 2.12 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 0.73 0.00 0.00 0.48 0.00 0.00 99 C 9.86 4.54 0.00 2.88 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 0.00 100 E 7.86 3.17 0.00 2.05 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 2.35 2.33 0.00 101 L 7.41 3.79 0.00 1.84 1.63 1.07 1.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 0.00 0.00 0.00 0.00 0.00 0.00 102 D 8.55 4.45 0.00 2.41 2.40 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.96 3.78 1.96 0.00 0.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 1.30 0.92 0.00 0.00 104 I 7.50 3.69 1.87 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 1.59 0.76 0.68 0.00 0.00 105 F 8.54 4.21 0.00 3.14 3.20 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 0.00 106 N 8.67 5.50 0.00 3.18 3.19 0.00 0.00 6.55 7.97 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 0.00 107 F 8.79 4.38 0.00 3.55 3.41 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 0.00 108 E 8.76 3.36 0.00 2.50 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 0.00 2.81 2.84 0.00 109 K 9.41 4.52 0.00 2.31 2.07 0.00 1.93 0.00 0.00 1.91 0.00 0.00 3.13 0.00 0.00 3.24 0.00 0.00 0.00 0.00 1.65 1.77 7.81 110 A 8.38 4.29 1.56 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 0.00 0.00 111 Y 9.47 3.87 0.00 2.92 2.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 F 7.75 4.13 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 0.00 113 I 8.40 3.51 2.32 0.00 0.00 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.43 1.16 0.00 0.00 114 L 8.75 3.86 0.00 1.10 1.63 0.17 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 115 D 8.74 4.33 0.00 2.67 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 0.00 116 E 8.73 4.77 0.00 2.15 2.01 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 2.34 2.40 0.00 117 F 9.41 4.95 0.00 2.77 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 0.00 118 L 7.70 5.04 0.00 1.48 1.37 0.42 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.68 0.00 0.00 0.00 0.00 0.00 0.00 119 M 8.74 4.84 0.00 2.05 2.07 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 2.52 2.51 0.00 120 G 9.95 4.12 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 0.00 0.00 0.00 121 G 9.88 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 0.00 122 D 7.98 4.71 0.00 2.63 2.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 123 V 8.15 4.26 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 1.02 0.00 0.00 0.87 0.00 0.00 124 Q 8.84 4.34 0.00 2.25 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.59 6.41 0.00 0.00 0.00 0.00 0.00 2.66 2.44 0.00 125 D 7.83 4.81 0.00 2.69 2.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 126 T 8.20 4.39 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 1.27 0.00 0.00 127 S 8.19 3.99 0.00 3.87 3.85 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 0.00 128 K 8.94 3.75 0.00 1.83 1.84 0.00 1.70 0.00 0.00 1.81 0.00 0.00 2.92 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.49 1.46 7.81 129 K 8.36 3.91 0.00 1.81 1.84 0.00 1.70 0.00 0.00 1.75 0.00 0.00 2.88 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.53 1.42 7.81 130 S 8.55 4.00 0.00 3.85 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 0.00 131 V 8.00 3.61 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 0.93 0.00 0.00 0.79 0.00 0.00 132 L 8.56 3.67 0.00 1.79 1.64 1.06 1.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 133 K 8.77 4.35 0.00 2.02 1.84 0.00 1.67 0.00 0.00 1.66 0.00 0.00 3.01 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.47 1.61 7.81 134 A 8.26 4.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.18 3.57 1.93 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 1.20 0.62 0.98 0.00 0.00 136 E 9.02 4.09 0.00 2.09 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 0.00 2.33 2.38 0.00 137 Q 8.45 3.98 0.00 2.18 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.53 0.00 0.00 0.00 0.00 0.00 2.40 2.42 0.00 138 A 8.13 3.98 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 0.00 139 D 8.08 4.30 0.00 2.94 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 0.00 140 L 7.46 3.95 0.00 1.95 1.73 0.92 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 141 L 7.69 3.88 0.00 1.61 1.81 0.92 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 142 Q 8.13 4.02 0.00 2.07 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.43 6.59 0.00 0.00 0.00 0.00 0.00 2.39 2.44 0.00 143 E 8.29 3.95 0.00 2.21 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 2.33 2.37 0.00 144 E 7.85 4.40 0.00 2.13 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 2.34 2.35 0.00 145 D 8.37 4.52 0.00 2.83 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 0.00 146 E 8.06 4.33 0.00 1.95 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 2.29 2.46 0.00 147 S 7.84 4.54 0.00 3.93 3.79 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 0.00 148 P 0.00 4.30 0.00 2.17 2.14 0.00 3.81 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.99 0.00 *149 R 7.70 4.13 0.00 1.60 1.79 0.00 3.23 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.69 0.00 * Residues marked with a * may have inaccurate shift predictions.