NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 K 4.3484 8.3149 120.1425 55.3064 33.9063 175.4200 2 P 4.2863 0.0000 0.0000 61.8320 32.0463 176.5418 3 G 3.7638 9.0983 109.7796 47.2976 0.0000 175.3836 4 A 4.0055 8.0324 122.2441 55.8001 18.3913 179.2131 5 M 3.9261 7.6959 115.2310 57.7313 31.8216 177.0656 6 Y 4.8726 7.5263 114.0201 57.6437 40.0649 175.8863 7 R 4.5285 8.1174 115.4898 56.5056 30.2189 175.2244 8 N 5.1244 7.8078 116.0844 51.9929 41.0255 174.8700 9 S 4.6255 8.3441 118.7061 58.4422 62.9985 175.3472 10 S 4.3514 7.8428 115.5388 60.0631 63.9481 174.9049 11 K 4.3455 7.7173 119.4654 54.6819 32.8575 174.4993 12 P 4.4782 0.0000 0.0000 61.9436 31.8812 176.5288 13 A 4.3130 8.5661 123.9391 52.6423 18.6253 177.1134 14 Y 4.8593 8.6429 124.8587 56.0717 38.9887 175.3905 15 T 4.5402 7.9931 111.4321 60.6727 71.1482 175.5285 16 R 4.2589 7.6984 122.4044 55.6258 28.8731 176.9668 17 R 4.1340 8.2555 123.2427 58.5759 30.4138 179.0638 18 E 3.8625 7.8938 114.6238 58.2839 29.4537 176.8658 19 Y 4.8447 8.0249 114.9676 57.4149 39.4735 175.2630 20 I 4.6888 7.4339 120.5160 59.3053 40.0471 175.0434 21 S 4.6263 8.2410 117.2723 57.8118 65.9020 173.7069 22 G 3.8445 8.8966 108.7636 46.2569 0.0000 173.3972 23 I 3.9381 7.6480 120.4366 59.7763 37.6053 174.5449 24 P 4.3745 0.0000 0.0000 62.1597 31.8466 176.6781 25 G 3.8006 8.3164 110.5370 44.9829 0.0000 173.2952 26 K 4.1618 8.2960 121.2272 56.1482 32.7696 177.1274 27 K 4.2820 8.7611 122.7353 56.7153 32.6192 176.9547 28 I 4.0691 7.6078 120.5083 60.9095 36.9791 175.6322 29 A 4.1605 9.9715 130.8077 54.7928 18.3531 177.1341 30 Q 4.8001 7.5011 110.7199 55.0244 33.2756 174.2171 31 F 4.3097 8.9946 116.2720 57.7914 42.1550 175.2922 32 D 5.6075 8.3454 117.7762 52.9834 42.6802 175.8553 33 M 4.8086 9.0407 121.9940 54.2769 36.8285 175.8624 34 G 3.3385 8.7331 106.2504 46.4544 0.0000 175.9013 35 N 4.6165 8.3632 113.8389 52.3130 36.9039 175.2827 36 N 4.6580 8.2556 118.5376 54.2842 38.4669 177.7656 37 G 3.6209 8.1458 107.9445 48.4370 0.0000 174.2301 38 A 4.2221 7.4646 120.4938 51.4481 19.1344 176.8772 39 G 4.0817 8.0987 108.5578 43.0421 0.0000 172.1354 40 P 4.2864 0.0000 0.0000 62.6349 29.4204 176.8306 41 T 4.6428 7.8530 114.3699 61.2701 69.6261 174.5830 42 Y 4.6771 7.9562 117.9844 56.9447 40.3703 174.7161 43 P 4.3687 0.0000 0.0000 65.5023 32.0969 176.6616 44 A 5.4847 7.9982 120.0421 50.6126 21.1413 176.0731 45 Q 4.1944 8.4521 121.3229 54.5587 31.7543 173.6059 46 V 4.9092 8.2183 126.5308 61.6569 34.4175 174.1761 47 E 4.8898 9.8356 124.3101 54.5091 34.4837 174.3610 48 L 4.2174 7.8282 125.0163 53.4743 43.7188 175.2672 49 V 4.6097 8.3789 128.2069 60.9395 33.0556 175.1765 50 V 3.9277 8.3673 129.1507 63.2565 32.2929 175.9848 51 E 4.5935 8.5560 125.7565 56.3989 30.0889 176.2735 52 K 4.5918 7.5576 118.1185 54.0706 36.2720 173.8497 53 P 5.0670 0.0000 0.0000 62.6483 32.0102 175.9664 54 V 4.5638 8.1294 115.7180 60.7893 36.7939 172.4058 55 Q 5.0196 8.3843 120.0959 54.3881 31.0228 175.8153 56 I 4.4529 8.6813 124.9568 59.2260 39.8484 175.7216 57 R 4.4556 8.6125 127.0183 56.0827 30.7745 177.6750 58 H 4.2450 8.7870 117.7907 58.1902 28.1125 177.7336 59 N 4.0858 7.8684 119.3251 56.5151 38.6276 176.9536 60 A 3.9964 7.8754 121.5128 54.8488 18.5063 179.5427 61 L 3.8720 7.9445 117.7769 57.9124 41.7383 179.3201 62 E 3.8382 8.0711 118.8711 59.2145 29.6205 178.5838 63 A 3.9888 8.3007 120.9380 55.0494 18.3559 179.4557 64 A 3.8912 8.4254 119.5212 55.3102 18.5024 179.6298 65 R 3.9374 8.5838 117.5420 59.7807 30.1284 178.5455 66 V 3.5743 8.3758 117.8774 66.2142 31.3372 177.5146 67 A 3.9354 7.8416 119.1746 55.2837 18.2222 179.3246 68 A 4.3028 7.7004 119.8911 54.5293 18.8528 179.3682 69 N 3.9474 8.3319 115.5040 56.9132 38.9623 176.9291 70 R 4.0941 8.3976 119.3948 59.2042 30.4756 176.4734 71 Y 4.2035 7.6178 118.4981 59.0905 38.8509 177.1868 72 V 3.1931 7.9555 117.1177 62.2583 31.3745 176.8516 73 Q 4.5794 7.2760 120.2460 55.6490 27.3774 175.1231 74 N 4.7224 7.2936 112.6310 52.7979 41.0500 174.2035 75 S 4.4944 7.7323 110.5850 58.1681 64.9686 174.9491 76 G 3.9467 8.2532 107.5186 45.4953 0.0000 174.1745 77 A 3.9440 8.3729 124.9124 54.6461 18.4005 178.7556 78 A 4.6300 7.6450 116.4287 51.4574 19.6141 176.0943 79 A 4.1906 8.2538 123.1201 54.0991 18.9868 178.8537 80 N 4.7696 8.2202 118.9026 51.9345 37.8161 173.0487 81 Y 4.8439 7.0113 119.3695 55.6440 41.3563 173.0200 82 K 5.0748 8.4132 119.3046 55.2498 36.0402 174.5943 83 F 5.9843 9.2263 126.4204 56.7349 42.3042 174.3801 84 R 5.0592 9.1363 124.1978 54.7261 34.1614 173.9826 85 I 4.1689 8.3452 125.9907 59.2906 37.5698 175.5473 86 R 4.3117 8.2797 127.2965 57.7624 29.9837 177.0399 87 K 4.6247 7.7386 119.0605 54.9496 33.7473 175.6201 88 F 4.6306 8.3170 120.2706 54.8383 41.8355 174.7311 89 P 4.9233 0.0000 0.0000 62.0807 29.2872 175.5377 90 F 4.5647 7.9983 125.1746 60.6441 40.0828 175.5184 91 H 4.5099 8.2555 121.0845 56.0866 30.4792 174.7857 92 V 4.4114 8.6354 127.9382 62.6817 32.2150 175.2109 93 I 4.7775 8.9456 121.6324 59.1180 40.3524 175.0450 94 R 5.3330 8.4693 121.1111 54.1389 32.5807 174.4305 95 E 4.5887 8.3320 118.0613 55.1135 33.2178 174.0222 96 N 5.1856 8.8096 126.3161 51.9983 37.6784 173.1304 97 K 4.4856 7.6491 121.8755 54.2078 32.0785 174.7953 *109 D 4.4095 7.9420 123.2663 54.7673 42.9339 172.9746 110 G 4.1631 8.5967 113.5001 45.7835 0.0000 172.3127 111 M 4.4677 8.6507 117.6874 54.4663 33.4594 176.0556 112 R 3.9669 7.9980 119.4764 57.2577 31.4775 176.2835 113 A 3.7966 8.4423 126.7756 52.8620 15.7648 174.8508 114 P 4.9683 0.0000 0.0000 61.5560 32.4990 176.7647 115 F 3.9038 8.2512 122.2855 58.6264 39.4280 175.1733 116 G 3.9944 7.9296 115.9629 45.8692 0.0000 171.8096 117 K 4.8980 8.5201 118.2075 53.9574 35.5168 174.1113 118 P 4.5462 0.0000 0.0000 63.9978 31.0652 176.1949 119 V 4.2299 8.3686 117.1999 61.9090 34.4991 175.8132 120 G 4.1061 7.1927 104.6049 46.5424 0.0000 172.2128 121 T 5.3387 7.8225 108.4442 60.5643 72.9348 172.4760 122 A 5.0706 8.8704 122.1407 50.9652 23.5113 174.7465 123 A 4.9026 8.9237 121.5421 50.2475 21.5816 176.3247 124 R 4.7236 8.6806 121.9338 55.4708 31.1610 176.0652 125 V 4.4498 8.7260 124.7100 61.3165 34.4976 174.4194 126 H 4.7188 8.9735 124.4493 54.0743 30.0605 174.9193 127 G 3.9288 8.5023 111.2207 47.7644 0.0000 173.5088 128 A 3.8899 9.7576 126.9645 51.5892 18.0057 178.0491 129 N 4.8136 8.0245 113.5278 52.8155 40.4235 173.6481 130 H 5.1237 8.2124 116.2924 54.3886 29.7991 174.5069 131 I 3.9484 8.6585 122.7369 62.0474 39.5060 175.1713 132 F 5.0079 7.6390 118.9324 55.5750 43.2917 174.4725 133 I 4.9349 8.7386 121.8707 60.0592 41.3981 174.2516 134 A 5.5038 9.2841 128.6142 50.0572 22.8907 175.1404 135 W 5.0270 8.9487 118.3758 55.0342 33.0091 175.2508 136 V 5.0024 8.7211 123.3102 60.3376 35.1881 173.8726 137 N 5.1272 8.8915 117.9645 51.4929 40.9080 171.4341 138 P 4.5981 0.0000 0.0000 61.8067 31.0153 175.5565 139 D 4.5443 8.3521 123.0322 52.9717 43.4464 177.1293 140 P 4.4340 0.0000 0.0000 62.6556 29.8044 176.6841 141 N 4.6962 7.9779 119.7249 53.6763 39.5640 176.7821 142 V 3.0287 7.2819 120.8481 64.6160 31.0779 177.8843 143 E 3.8559 7.8290 117.7646 59.1884 29.4333 178.4526 144 E 3.9861 7.8704 118.3490 58.6263 29.6782 178.1347 145 A 3.8973 7.9827 120.6966 53.9159 18.2274 178.7639 146 W 4.7739 7.6562 116.3129 57.9092 29.8369 178.5129 147 R 3.9217 7.5256 118.6890 58.9829 29.6650 177.6392 148 R 4.0820 7.7712 115.0241 57.8044 31.0128 177.7044 149 A 4.1233 7.9450 121.2756 54.9907 18.6804 179.1109 150 K 4.2778 8.0454 111.0833 57.9788 32.4711 177.4479 151 M 4.2044 7.8138 119.5862 57.1307 32.5348 176.6194 152 K 4.6461 7.9723 116.5699 55.8505 32.8697 175.9468 153 V 4.5569 7.4941 110.8981 59.4851 35.0963 175.6847 154 T 3.9833 8.8852 120.5576 66.2660 68.3538 173.1533 155 P 4.5644 0.0000 0.0000 62.3512 32.5412 175.4047 156 T 4.4171 8.0654 114.9195 63.3378 69.9156 174.0653 157 I 5.0275 8.1463 123.5251 59.6185 41.9230 173.9887 158 N 4.8486 8.8874 122.0802 52.0653 41.3607 173.5008 159 I 4.5686 8.5403 127.8505 60.4408 37.5109 174.0046 160 D 4.8494 8.8067 127.8117 52.5945 42.9704 174.7787 161 S 4.7551 8.7174 120.6534 58.8159 63.7614 170.9724 162 S 4.3343 9.5000 123.1456 58.7421 63.7172 174.0434 163 P 4.3383 0.0000 0.0000 64.3701 32.5600 175.7656 164 A 4.7134 8.1184 126.2809 52.2158 19.8483 175.8686 165 G 4.1836 8.4049 112.9758 45.7313 0.0000 171.7789 166 N 4.8605 7.9667 114.3828 52.1298 38.8453 175.1644 167 A 4.2257 7.8158 125.2622 52.4811 18.8278 177.8828 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 K 8.31 4.35 0.00 1.92 1.90 0.00 1.96 0.00 0.00 1.81 0.00 0.00 3.10 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.39 1.55 7.81 2 P 0.00 4.29 0.00 2.25 1.97 0.00 3.61 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 2.15 0.00 3 G 9.10 3.76 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 0.00 0.00 0.00 4 A 8.03 4.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 M 7.70 3.93 0.00 1.03 1.71 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.37 0.00 6 Y 7.53 4.87 0.00 2.90 2.89 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 7 R 8.12 4.53 0.00 2.00 2.27 0.00 2.92 0.00 0.00 3.34 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.64 0.00 8 N 7.81 5.12 0.00 2.70 2.74 0.00 0.00 7.00 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 9 S 8.34 4.63 0.00 3.83 3.84 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 10 S 7.84 4.35 0.00 3.97 3.98 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 11 K 7.72 4.35 0.00 1.84 1.83 0.00 1.75 0.00 0.00 1.64 0.00 0.00 2.95 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.44 1.47 7.81 12 P 0.00 4.48 0.00 2.12 2.03 0.00 3.70 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 2.06 2.11 0.00 13 A 8.57 4.31 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 Y 8.64 4.86 0.00 2.90 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 15 T 7.99 4.54 4.25 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 1.41 0.00 0.00 16 R 7.70 4.26 0.00 2.10 2.04 0.00 3.30 0.00 0.00 3.38 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.80 0.00 17 R 8.26 4.13 0.00 1.78 1.92 0.00 3.11 0.00 0.00 3.36 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.57 0.00 18 E 7.89 3.86 0.00 1.43 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 0.00 1.54 1.47 0.00 19 Y 8.02 4.84 0.00 2.97 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 20 I 7.43 4.69 1.73 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 1.00 0.58 0.86 0.00 0.00 21 S 8.24 4.63 0.00 3.92 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 22 G 8.90 3.84 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 0.00 0.00 0.00 23 I 7.65 3.94 1.86 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 1.40 0.56 0.89 0.00 0.00 24 P 0.00 4.37 0.00 2.01 1.98 0.00 3.65 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 2.09 2.08 0.00 25 G 8.32 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 0.00 0.00 0.00 26 K 8.30 4.16 0.00 1.75 1.79 0.00 1.86 0.00 0.00 1.79 0.00 0.00 3.16 0.00 0.00 3.38 0.00 0.00 0.00 0.00 1.62 1.53 7.81 27 K 8.76 4.28 0.00 1.73 1.81 0.00 1.63 0.00 0.00 1.65 0.00 0.00 2.96 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.41 1.48 7.81 28 I 7.61 4.07 1.88 0.00 0.00 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.44 0.14 0.00 0.00 29 A 9.97 4.16 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 30 Q 7.50 4.80 0.00 2.06 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.62 6.81 0.00 0.00 0.00 0.00 0.00 2.33 2.42 0.00 31 F 8.99 4.31 0.00 3.11 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 32 D 8.35 5.61 0.00 2.67 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 33 M 9.04 4.81 0.00 2.19 2.36 0.00 0.00 0.00 0.00 0.00 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.68 2.63 0.00 34 G 8.73 3.34 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 35 N 8.36 4.62 0.00 2.76 2.80 0.00 0.00 7.19 6.59 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 36 N 8.26 4.66 0.00 2.86 3.00 0.00 0.00 6.30 7.00 0.00 0.00 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 G 8.15 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 A 7.46 4.22 1.31 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 0.00 0.00 39 G 8.10 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 40 P 0.00 4.29 0.00 1.64 0.81 0.00 3.39 0.00 0.00 3.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 1.01 0.00 41 T 7.85 4.64 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 1.17 0.00 0.00 42 Y 7.96 4.68 0.00 3.17 3.29 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 0.00 43 P 0.00 4.37 0.00 2.13 2.16 0.00 4.09 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.12 0.00 44 A 8.00 5.48 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 45 Q 8.45 4.19 0.00 2.38 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 6.78 0.00 0.00 0.00 0.00 0.00 1.99 1.33 0.00 46 V 8.22 4.91 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 1.28 0.00 0.00 0.89 0.00 0.00 47 E 9.84 4.89 0.00 1.68 1.61 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 2.01 2.29 0.00 48 L 7.83 4.22 0.00 0.27 1.03 0.71 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.00 0.00 0.00 0.00 0.00 0.00 49 V 8.38 4.61 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 1.01 0.00 0.00 0.90 0.00 0.00 50 V 8.37 3.93 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 0.88 0.00 0.00 0.88 0.00 0.00 51 E 8.56 4.59 0.00 1.98 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 2.26 0.00 52 K 7.56 4.59 0.00 1.67 1.63 0.00 1.74 0.00 0.00 1.69 0.00 0.00 3.01 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.33 1.45 7.81 53 P 0.00 5.07 0.00 1.83 1.68 0.00 3.70 0.00 0.00 4.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 2.02 0.00 54 V 8.13 4.56 2.07 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 0.72 0.00 0.00 0.94 0.00 0.00 55 Q 8.38 5.02 0.00 2.15 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 6.67 0.00 0.00 0.00 0.00 0.00 2.28 2.31 0.00 56 I 8.68 4.45 1.84 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.66 0.89 0.00 0.00 57 R 8.61 4.46 0.00 1.86 1.83 0.00 2.92 0.00 0.00 3.40 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.66 0.00 58 H 8.79 4.25 0.00 3.37 3.51 0.00 5.27 0.00 0.00 0.00 0.00 6.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 N 7.87 4.09 0.00 2.74 2.83 0.00 0.00 7.03 7.77 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 60 A 7.88 4.00 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 61 L 7.94 3.87 0.00 1.77 1.58 0.77 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 62 E 8.07 3.84 0.00 2.12 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 0.00 2.35 2.36 0.00 63 A 8.30 3.99 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 64 A 8.43 3.89 1.60 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 0.00 0.00 65 R 8.58 3.94 0.00 2.22 2.14 0.00 3.19 0.00 0.00 3.02 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 1.90 0.00 66 V 8.38 3.57 2.13 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 0.97 0.00 0.00 1.01 0.00 0.00 67 A 7.84 3.94 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 68 A 7.70 4.30 1.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.33 3.95 0.00 3.00 2.90 0.00 0.00 6.92 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 70 R 8.40 4.09 0.00 1.84 2.05 0.00 3.33 0.00 0.00 3.16 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.60 0.00 71 Y 7.62 4.20 0.00 3.03 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 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6.81 7.54 0.00 0.00 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 Y 7.01 4.84 0.00 3.14 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 82 K 8.41 5.07 0.00 2.00 2.09 0.00 1.39 0.00 0.00 1.54 0.00 0.00 2.93 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.10 1.60 7.81 83 F 9.23 5.98 0.00 3.36 3.19 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 84 R 9.14 5.06 0.00 2.09 1.95 0.00 3.39 0.00 0.00 3.34 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 2.04 0.00 85 I 8.35 4.17 1.22 0.00 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.82 -0.18 0.35 0.00 0.00 86 R 8.28 4.31 0.00 1.86 2.13 0.00 3.16 0.00 0.00 3.33 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.71 0.00 87 K 7.74 4.62 0.00 1.61 1.71 0.00 1.74 0.00 0.00 1.74 0.00 0.00 2.93 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.28 1.31 7.81 88 F 8.32 4.63 0.00 2.13 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 0.00 0.00 0.00 89 P 0.00 4.92 0.00 2.12 2.05 0.00 3.33 0.00 0.00 4.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 1.94 0.00 90 F 8.00 4.56 0.00 3.18 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 91 H 8.26 4.51 0.00 3.37 3.39 0.00 5.86 0.00 0.00 0.00 0.00 6.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 V 8.64 4.41 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 0.89 0.00 0.00 0.89 0.00 0.00 93 I 8.95 4.78 1.79 0.00 0.00 0.49 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 0.09 1.07 0.00 0.00 94 R 8.47 5.33 0.00 1.65 1.90 0.00 2.21 0.00 0.00 2.25 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 1.22 0.00 95 E 8.33 4.59 0.00 2.21 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 0.00 2.39 2.34 0.00 96 N 8.81 5.19 0.00 2.91 2.66 0.00 0.00 6.81 6.10 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 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.60 0.00 125 V 8.73 4.45 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 1.01 0.00 0.00 0.89 0.00 0.00 126 H 8.97 4.72 0.00 3.44 3.21 0.00 5.90 0.00 0.00 0.00 0.00 6.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 G 8.50 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 0.00 0.00 0.00 128 A 9.76 3.89 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 0.00 129 N 8.02 4.81 0.00 2.72 2.67 0.00 0.00 6.53 7.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 H 8.21 5.12 0.00 3.14 3.16 0.00 5.51 0.00 0.00 0.00 0.00 6.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 131 I 8.66 3.95 1.71 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.51 1.06 0.89 0.00 0.00 132 F 7.64 5.01 0.00 2.34 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 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141 N 7.98 4.70 0.00 2.52 2.73 0.00 0.00 6.75 7.68 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 0.00 142 V 7.28 3.03 1.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.00 0.00 -0.36 0.00 0.00 143 E 7.83 3.86 0.00 1.87 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 2.34 2.37 0.00 144 E 7.87 3.99 0.00 1.99 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 2.04 1.78 0.00 145 A 7.98 3.90 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 146 W 7.66 4.77 0.00 3.42 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 0.00 147 R 7.53 3.92 0.00 1.70 1.87 0.00 3.20 0.00 0.00 3.30 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.58 0.00 148 R 7.77 4.08 0.00 1.71 1.87 0.00 2.91 0.00 0.00 3.06 7.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.44 0.00 149 A 7.95 4.12 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 0.00 150 K 8.05 4.28 0.00 1.86 1.91 0.00 1.66 0.00 0.00 1.91 0.00 0.00 2.93 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.43 1.51 7.81 151 M 7.81 4.20 0.00 2.05 2.27 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.53 2.58 0.00 152 K 7.97 4.65 0.00 1.77 1.76 0.00 1.84 0.00 0.00 1.70 0.00 0.00 2.99 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.35 1.36 7.81 153 V 7.49 4.56 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 0.78 0.00 0.00 0.94 0.00 0.00 154 T 8.89 3.98 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 0.00 155 P 0.00 4.56 0.00 2.16 2.04 0.00 3.73 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 1.96 1.96 0.00 156 T 8.07 4.42 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 1.23 0.00 0.00 157 I 8.15 5.03 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 1.19 0.74 0.84 0.00 0.00 158 N 8.89 4.85 0.00 2.86 2.73 0.00 0.00 7.55 7.34 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 0.00 159 I 8.54 4.57 1.95 0.00 0.00 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.77 1.14 0.00 0.00 160 D 8.81 4.85 0.00 2.88 2.51 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 0.00 161 S 8.72 4.76 0.00 3.96 3.77 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 0.00 162 S 9.50 4.33 0.00 3.95 3.65 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 0.00 163 P 0.00 4.34 0.00 2.35 2.12 0.00 3.79 0.00 0.00 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.28 2.20 0.00 164 A 8.12 4.71 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 0.00 165 G 8.40 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 0.00 166 N 7.97 4.86 0.00 2.73 2.83 0.00 0.00 7.09 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 167 A 7.82 4.23 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 * Residues marked with a * may have inaccurate shift predictions.