NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 A 4.4123 8.2649 122.4692 51.8263 20.1696 176.3967 2 D 4.4993 8.6026 119.9624 53.8273 43.0772 173.4380 3 T 5.1891 8.4599 116.1011 61.8619 72.1902 172.7348 4 L 5.4376 9.4815 128.8109 53.5435 44.2646 174.5373 5 L 4.9384 9.0451 129.5351 53.8786 44.0654 175.0336 6 I 4.5450 8.8142 128.0226 60.1212 38.9063 174.5844 7 L 4.7205 9.2173 131.8824 53.4387 42.6032 175.1104 8 G 5.2405 8.7064 112.4642 44.1750 0.0000 167.7555 9 D 5.6963 8.5205 119.6017 52.6473 40.4377 177.8657 10 S 4.2403 9.0767 110.7828 62.2607 62.6268 176.3181 11 L 4.3431 8.2184 120.0880 57.3197 41.4022 178.7374 12 S 4.6445 8.2103 112.5611 59.3722 64.4068 175.7139 13 A 4.2128 8.2482 123.1701 51.8090 18.3100 177.6395 14 G 3.7454 8.2629 106.4503 46.3977 0.0000 172.3812 15 Y 4.2931 8.5544 126.5319 57.4550 39.2737 175.1323 16 R 3.6456 8.1724 127.5232 56.6429 27.7673 175.5808 17 M 4.7672 7.5175 111.5601 53.5886 34.5347 174.2941 18 S 4.3557 8.3482 114.2431 57.4959 64.3572 175.0370 19 A 3.9456 8.5162 122.5522 55.2940 17.7900 179.9043 20 S 4.0982 7.5505 110.4795 60.6379 63.1617 175.6832 21 A 4.2618 7.5643 122.9509 52.4070 19.6768 177.4993 22 A 4.1313 7.1440 121.2441 51.3039 19.2785 178.4313 23 W 4.2614 8.7582 118.6036 59.5223 27.7965 177.0146 24 P 3.8039 0.0000 0.0000 64.9110 30.5599 178.3967 25 A 3.9110 7.6300 119.4417 54.9740 18.1938 179.7000 26 L 3.8716 7.7093 117.1273 57.6583 41.6651 179.3227 27 L 3.6193 8.2273 120.7946 57.9943 41.7950 178.4126 28 N 4.3162 7.8952 115.8234 56.8366 38.9013 176.2387 29 D 4.4902 7.9724 119.2410 57.3631 41.0462 178.4521 30 K 4.0914 8.0893 119.0441 60.0971 32.6866 176.9135 31 W 5.0440 8.5984 120.2846 55.4304 32.4555 176.0915 *33 S 4.5006 8.4603 112.3147 58.6920 64.4379 174.5656 34 K 4.2345 7.7378 119.4441 57.9630 32.5706 176.7857 35 T 4.9274 7.5202 113.5627 61.9085 72.5331 173.5230 36 S 4.5450 9.4232 122.1823 57.5722 63.9122 172.8065 37 V 4.7600 8.5694 127.7072 61.5907 32.5429 174.8464 38 V 4.1217 8.5677 129.6996 61.3151 33.0551 174.2744 39 N 4.8557 8.7338 127.6611 52.2063 39.2516 174.7283 40 A 4.8399 8.5329 132.2495 51.7232 19.1028 176.1079 41 S 5.3500 7.6499 114.6103 57.9879 65.3418 174.9103 42 I 4.6807 8.0103 122.3891 59.3614 41.1039 175.1382 43 S 4.7061 8.3296 122.6282 59.6970 63.1511 174.9684 44 G 4.0976 9.0400 112.8283 45.3896 0.0000 173.5810 45 D 4.6525 7.7006 119.8731 54.8639 41.4040 177.0344 46 T 4.5456 8.6276 114.8453 60.3496 71.9207 176.1454 47 S 4.1298 8.9623 116.3823 61.6435 62.7325 176.4535 48 Q 3.8316 7.7163 122.5761 59.1024 28.6474 178.1064 49 Q 4.1640 7.9449 118.1113 58.7134 29.0329 178.6947 50 G 3.7251 8.1395 107.0554 47.6767 0.0000 175.5775 51 L 3.9816 8.2541 123.0253 57.8270 41.8288 178.9369 52 A 4.0162 8.0053 119.9431 54.7968 18.4925 179.0604 53 R 4.2384 7.7871 114.7818 57.1639 30.3966 178.5184 54 L 3.9787 7.4539 121.3044 57.7325 42.0820 176.7778 55 P 4.2237 0.0000 0.0000 65.8581 31.2140 178.4021 56 A 4.0255 7.9680 118.6984 55.0384 18.2606 179.5350 57 L 3.9899 7.7469 117.6983 57.9870 41.7149 179.7376 58 L 4.0213 8.2485 119.2809 57.6418 41.3219 179.5558 59 K 3.9373 7.8349 118.6875 59.4818 32.2314 178.4313 60 Q 4.0266 8.2322 119.1946 58.8449 29.1181 176.8266 61 H 4.6238 8.4658 115.1771 54.7423 30.7743 174.9108 62 Q 3.3036 8.0694 119.6776 56.1638 26.5540 172.3400 63 P 4.5223 0.0000 0.0000 62.8355 32.9205 176.8011 64 R 3.9237 8.3557 120.1720 57.6745 31.2249 176.0959 65 W 5.6994 7.8570 116.8436 54.8147 34.1585 174.7742 66 V 4.8037 8.9161 122.0247 61.1822 34.2625 174.0947 67 L 4.8668 9.2483 132.1143 54.6168 43.4991 175.4615 68 V 4.5839 9.0736 127.9851 61.6681 33.1686 174.2734 69 E 4.8057 9.2517 129.6214 53.9839 29.6352 174.1617 70 L 5.0244 8.4621 121.5426 53.2369 46.6113 175.1943 71 G 4.3252 8.7923 109.1715 47.0194 0.0000 176.7896 72 G 3.6930 8.4263 108.3480 48.1403 0.0000 173.8506 73 N 4.7992 8.1610 115.3935 53.7437 39.7098 176.7545 74 D 4.8019 8.4038 119.7159 57.5560 41.5337 178.6641 75 G 3.6259 8.5914 107.7634 48.6980 0.0000 175.2628 76 L 3.8463 7.8564 120.5609 56.7965 42.2468 177.4500 77 R 4.2470 7.5197 115.0547 56.0794 29.9532 177.0690 78 G 3.7040 7.9801 105.6907 45.5408 0.0000 173.5408 79 F 4.7527 7.8198 118.1465 56.1073 40.2998 176.0533 80 Q 4.6074 8.6369 123.6427 54.7091 29.8816 175.0299 81 P 4.3523 0.0000 0.0000 66.2149 31.2675 178.7821 82 Q 3.9462 8.1275 117.6372 59.2145 29.0022 178.2595 83 Q 4.0554 8.2814 119.2525 59.1496 28.7724 178.6084 84 T 3.7950 7.9233 116.3561 66.3922 68.4763 176.0660 85 E 3.6962 8.3191 121.4342 59.3840 29.6527 178.7115 86 Q 3.9645 7.9583 119.4419 59.4017 29.0667 178.3490 87 T 3.8006 7.9117 116.7434 66.6745 68.4193 176.7391 88 L 3.9107 7.9704 120.9774 57.5327 41.4847 179.4395 89 R 3.7130 8.1756 119.1947 59.4703 30.0249 178.3755 90 Q 3.9461 8.2303 119.3362 59.1454 28.9609 178.1540 91 I 3.6447 7.7812 120.8196 64.4931 37.1881 178.3978 92 L 3.7627 7.8704 119.8984 57.6338 41.1587 179.6538 93 Q 4.1660 8.0295 118.0894 59.2060 28.6046 178.5575 94 D 4.3487 8.5147 120.2329 57.3147 40.9700 179.0743 95 V 3.6005 8.0529 118.9410 66.0262 31.4829 178.2622 96 K 4.2596 8.4651 119.2981 58.9494 31.7229 179.2099 97 A 4.0546 8.2593 119.6118 54.1647 18.2420 178.3461 98 A 4.4227 7.3320 118.0844 51.0547 19.2618 176.5624 99 N 4.1015 8.2978 114.6854 55.3883 36.8455 173.9321 100 A 4.8730 7.7055 117.2558 50.1554 23.1800 176.0536 101 E 4.6345 9.0940 119.8469 54.2462 31.1716 173.9740 102 P 4.9519 0.0000 0.0000 62.4620 32.8817 175.7382 103 L 4.7086 9.2602 123.9421 53.0043 44.0963 175.1679 104 L 4.7937 8.5669 126.8080 54.1816 43.8783 174.8268 105 M 5.1994 8.2717 124.7313 53.4144 34.1946 175.1932 106 Q 3.5347 9.0778 127.8384 56.1893 30.4330 174.8373 107 I 3.2891 6.3694 125.3540 58.8531 40.5535 174.8375 108 R 4.4364 6.6295 125.3588 53.6857 32.1892 173.4669 109 P 4.2289 0.0000 0.0000 60.7830 32.5512 173.9475 110 P 4.1663 0.0000 0.0000 62.2747 31.4459 177.8135 111 A 4.1598 8.3538 123.1273 55.0357 18.5373 178.9944 112 N 4.8590 8.1068 110.8871 53.7895 37.3382 175.4683 113 Y 4.1028 7.6990 117.3112 58.7392 38.6452 176.4838 114 G 4.1042 7.9940 107.7085 45.4394 0.0000 174.7925 115 R 3.9874 8.9866 122.7783 59.3610 29.5576 179.2494 116 R 3.9620 8.0986 117.2295 59.5634 30.0705 178.3167 117 Y 4.0662 8.0369 118.3447 60.8807 38.9632 176.9798 118 N 4.3622 8.7753 117.8866 56.7007 38.7912 177.2341 119 E 3.9595 8.5009 119.4709 59.3004 29.3479 179.3579 120 A 3.9318 7.4211 118.6111 55.0037 18.7773 179.0490 121 F 3.9317 8.5305 119.5292 61.7270 38.9891 177.4233 122 S 4.2050 8.5089 114.5630 61.7288 62.7235 176.7360 123 A 3.7509 7.9434 122.7011 54.6590 18.0170 179.4817 124 I 3.4094 7.2725 118.8864 64.8431 36.8726 177.9693 125 Y 3.9091 7.0420 116.6183 60.7516 37.8753 177.0565 126 P 4.3082 0.0000 0.0000 65.1524 31.3543 178.6644 127 K 3.9210 7.8894 118.1457 59.6184 32.1671 178.9615 128 L 4.1424 8.0226 119.0284 57.7314 41.4258 179.2872 129 A 4.1308 8.2389 120.8480 55.0455 18.1388 179.6847 130 K 3.9130 8.0849 117.8693 59.5580 32.1230 178.7199 131 E 3.8391 8.4320 119.3735 58.7342 29.6120 177.2578 132 F 4.4124 8.7884 114.5905 56.2793 39.8630 174.8401 133 D 4.4112 7.5801 119.5963 55.9225 39.7195 172.4698 134 V 4.6820 7.8446 110.3234 58.6222 35.8423 175.5747 135 P 4.4243 0.0000 0.0000 62.6628 32.5894 175.5860 136 L 4.7870 8.4317 125.4196 53.2403 43.6970 175.6770 137 L 4.4463 9.1643 127.4395 53.6975 43.0054 175.4498 138 P 4.8126 0.0000 0.0000 62.1660 32.8913 176.0962 139 F 4.5875 9.0498 123.7572 57.4697 39.2008 176.1820 140 F 2.6782 8.3577 124.0155 59.1162 37.7919 177.0372 141 M 3.0865 5.8600 120.3246 56.8038 31.1843 177.9360 142 E 3.7974 6.7530 118.3737 59.5516 29.5410 178.8694 143 E 4.0446 7.2349 118.1369 59.1010 29.3825 179.5896 144 V 3.8580 7.1793 118.0539 66.2001 31.4742 177.4498 145 Y 4.3828 7.5818 115.7606 60.8506 37.7362 177.8766 146 L 4.5333 7.3903 116.9127 54.4527 42.7080 177.3329 147 K 4.1357 7.9165 119.4447 53.1303 33.1573 174.6618 148 P 4.3769 0.0000 0.0000 65.3789 31.4973 178.4778 149 Q 4.2234 7.8575 113.5559 57.3581 28.8179 176.3679 150 W 5.0780 8.6797 118.6840 56.8724 30.1170 174.9735 151 M 4.9838 7.7870 118.7462 53.6217 33.4020 176.1140 152 Q 4.4565 8.8925 122.2075 55.0153 29.9722 176.7943 153 D 4.4615 8.8568 119.0709 57.8672 40.7296 178.1961 154 D 4.4091 8.2080 115.9036 53.7827 39.6159 176.7482 155 G 3.9723 8.2616 107.7450 46.4681 0.0000 173.8901 156 I 4.2912 8.8235 119.8113 62.4176 39.4096 175.8198 157 H 4.9178 8.0341 116.7740 53.2321 30.3487 172.8090 158 P 4.8692 0.0000 0.0000 62.6118 32.0336 176.7142 159 N 4.8683 8.7650 119.5168 51.9505 41.1171 175.6911 160 R 4.0809 8.4789 118.0128 59.9810 29.9014 178.8137 161 D 4.4818 8.2615 116.3172 57.2251 41.0993 178.2511 162 A 3.2263 8.2384 121.2921 54.2757 18.2828 179.3900 163 Q 3.9408 7.8322 116.6199 59.0088 28.8236 177.6296 164 P 4.0289 0.0000 0.0000 65.4859 31.2108 178.7358 165 F 3.9309 7.4936 116.1121 60.3801 38.8337 177.6950 166 I 3.3249 7.6211 119.3045 63.9535 36.6469 178.2648 167 A 3.8796 7.9646 121.8147 55.2474 18.2191 179.4933 168 D 4.1635 7.9028 117.3454 57.1140 40.9099 178.7162 169 W 4.0092 8.3318 129.1087 60.8292 30.6928 177.9805 170 M 3.9387 8.5282 118.7533 58.0876 31.2185 178.4806 171 A 3.9227 7.9998 121.2006 55.1137 18.3012 179.8737 172 K 3.8334 7.6852 115.6474 59.7334 32.2003 179.3652 173 Q 3.8362 7.3402 116.9237 58.8318 28.8584 178.4904 174 L 4.1303 8.4482 120.2443 56.9696 40.5104 178.8376 175 Q 3.8406 8.2916 120.2932 59.1952 28.6813 177.6342 176 P 4.4737 0.0000 0.0000 65.2827 31.4408 178.2647 177 L 4.2037 7.6328 116.7706 56.4853 41.7074 178.4620 178 V 3.5864 7.1157 110.4197 60.4208 32.2650 175.6353 179 N 4.5451 7.3457 122.6762 53.8745 38.9903 174.2085 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 A 8.26 4.41 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 2 D 8.60 4.50 0.00 2.84 2.23 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 3 T 8.46 5.19 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 1.33 0.00 0.00 4 L 9.48 5.44 0.00 2.10 1.82 1.20 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 5 L 9.05 4.94 0.00 1.85 1.58 0.88 1.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 6 I 8.81 4.54 1.90 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 1.07 0.60 0.90 0.00 0.00 7 L 9.22 4.72 0.00 1.77 1.60 0.95 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 8 G 8.71 5.24 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 0.00 9 D 8.52 5.70 0.00 3.10 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 10 S 9.08 4.24 0.00 4.08 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 11 L 8.22 4.34 0.00 2.35 2.10 1.04 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 12 S 8.21 4.64 0.00 3.89 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 13 A 8.25 4.21 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.26 3.75 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 0.00 0.00 0.00 0.00 0.00 0.00 15 Y 8.55 4.29 0.00 2.80 3.04 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 16 R 8.17 3.65 0.00 1.70 1.78 0.00 2.99 0.00 0.00 3.10 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.50 0.00 17 M 7.52 4.77 0.00 2.07 1.97 0.00 0.00 0.00 0.00 0.00 2.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.46 2.45 0.00 18 S 8.35 4.36 0.00 4.00 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 19 A 8.52 3.95 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 20 S 7.55 4.10 0.00 4.14 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 21 A 7.56 4.26 1.30 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 0.00 0.00 0.00 0.00 0.00 0.00 22 A 7.14 4.13 1.15 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 0.00 0.00 23 W 8.76 4.26 0.00 3.36 3.26 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 0.00 0.00 0.00 0.00 24 P 0.00 3.80 0.00 1.65 1.46 0.00 2.84 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.44 0.00 25 A 7.63 3.91 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 26 L 7.71 3.87 0.00 1.80 1.64 0.88 0.48 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 27 L 8.23 3.62 0.00 1.72 1.67 -0.13 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.00 0.00 28 N 7.90 4.32 0.00 2.82 2.98 0.00 0.00 7.31 8.08 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 29 D 7.97 4.49 0.00 2.85 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 30 K 8.09 4.09 0.00 1.73 1.82 0.00 1.70 0.00 0.00 1.56 0.00 0.00 3.09 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.55 1.50 7.81 31 W 8.60 5.04 0.00 3.47 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 *33 S 8.46 4.50 0.00 4.02 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 34 K 7.74 4.23 0.00 1.70 1.73 0.00 1.58 0.00 0.00 1.67 0.00 0.00 3.00 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.22 1.30 7.81 35 T 7.52 4.93 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 1.54 0.00 0.00 36 S 9.42 4.54 0.00 3.96 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 37 V 8.57 4.76 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 0.81 0.00 0.00 1.06 0.00 0.00 38 V 8.57 4.12 1.99 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 0.69 0.00 0.00 0.90 0.00 0.00 39 N 8.73 4.86 0.00 2.58 2.60 0.00 0.00 7.02 7.96 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 40 A 8.53 4.84 1.23 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 0.00 0.00 41 S 7.65 5.35 0.00 3.81 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 42 I 8.01 4.68 2.05 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 1.36 1.29 0.94 0.00 0.00 43 S 8.33 4.71 0.00 3.92 3.97 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 44 G 9.04 4.10 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 0.00 0.00 0.00 0.00 0.00 0.00 45 D 7.70 4.65 0.00 2.97 2.68 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 0.00 0.00 0.00 0.00 46 T 8.63 4.55 4.42 0.00 0.00 0.00 0.00 0.00 0.00 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3.91 0.00 1.64 1.55 0.54 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 89 R 8.18 3.71 0.00 1.98 2.16 0.00 3.34 0.00 0.00 3.20 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 2.06 0.00 90 Q 8.23 3.95 0.00 2.31 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.57 0.00 0.00 0.00 0.00 0.00 2.35 2.44 0.00 91 I 7.78 3.64 1.95 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.71 0.88 0.00 0.00 92 L 7.87 3.76 0.00 0.65 0.70 0.40 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 93 Q 8.03 4.17 0.00 2.33 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.80 0.00 0.00 0.00 0.00 0.00 2.65 2.93 0.00 94 D 8.51 4.35 0.00 2.85 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 95 V 8.05 3.60 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 1.09 0.00 0.00 1.00 0.00 0.00 96 K 8.47 4.26 0.00 2.17 1.92 0.00 2.07 0.00 0.00 1.89 0.00 0.00 3.09 0.00 0.00 3.19 0.00 0.00 0.00 0.00 1.54 1.51 7.81 97 A 8.26 4.05 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.33 4.42 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 99 N 8.30 4.10 0.00 2.84 2.88 0.00 0.00 6.61 8.18 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 0.00 100 A 7.71 4.87 1.26 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 0.00 0.00 0.00 0.00 0.00 0.00 101 E 9.09 4.63 0.00 2.18 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 0.00 2.32 2.24 0.00 102 P 0.00 4.95 0.00 2.06 2.04 0.00 3.78 0.00 0.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 1.99 0.00 103 L 9.26 4.71 0.00 1.65 1.70 0.96 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 104 L 8.57 4.79 0.00 1.86 1.72 1.05 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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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 0.00 122 S 8.51 4.20 0.00 3.98 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 0.00 123 A 7.94 3.75 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 0.00 124 I 7.27 3.41 1.11 0.00 0.00 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.84 0.30 0.00 0.00 125 Y 7.04 3.91 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 0.00 126 P 0.00 4.31 0.00 2.17 2.13 0.00 3.78 0.00 0.00 3.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.14 2.29 0.00 127 K 7.89 3.92 0.00 1.89 1.94 0.00 1.60 0.00 0.00 1.60 0.00 0.00 2.93 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.43 1.47 7.81 128 L 8.02 4.14 0.00 1.70 1.71 0.75 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 0.00 129 A 8.24 4.13 1.46 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 0.00 0.00 0.00 0.00 0.00 0.00 130 K 8.08 3.91 0.00 2.00 2.01 0.00 1.65 0.00 0.00 1.58 0.00 0.00 2.91 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.44 1.45 7.81 131 E 8.43 3.84 0.00 2.00 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 1.75 2.07 0.00 132 F 8.79 4.41 0.00 3.09 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 0.00 133 D 7.58 4.41 0.00 2.71 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 0.00 134 V 7.84 4.68 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 0.91 0.00 0.00 1.05 0.00 0.00 135 P 0.00 4.42 0.00 2.12 1.99 0.00 3.78 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 2.13 0.00 136 L 8.43 4.79 0.00 1.65 1.61 1.04 1.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 137 L 9.16 4.45 0.00 1.77 1.75 1.01 1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 138 P 0.00 4.81 0.00 2.37 2.17 0.00 3.86 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 2.19 0.00 139 F 9.05 4.59 0.00 2.89 2.83 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 0.00 140 F 8.36 2.68 0.00 1.86 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 0.00 141 M 5.86 3.09 0.00 0.51 0.57 0.00 0.00 0.00 0.00 0.00 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 0.99 0.00 142 E 6.75 3.80 0.00 1.82 1.99 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 2.50 2.57 0.00 143 E 7.23 4.04 0.00 1.48 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 2.26 2.52 0.00 144 V 7.18 3.86 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 1.26 0.00 0.00 0.84 0.00 0.00 145 Y 7.58 4.38 0.00 3.04 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 0.00 146 L 7.39 4.53 0.00 1.66 1.62 0.90 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 147 K 7.92 4.14 0.00 1.01 0.74 0.00 1.20 0.00 0.00 1.18 0.00 0.00 2.13 0.00 0.00 2.40 0.00 0.00 0.00 0.00 0.78 0.21 7.81 148 P 0.00 4.38 0.00 2.11 2.09 0.00 3.44 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 2.05 2.04 0.00 149 Q 7.86 4.22 0.00 2.15 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.49 6.86 0.00 0.00 0.00 0.00 0.00 1.85 2.12 0.00 150 W 8.68 5.08 0.00 3.41 3.03 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 0.00 151 M 7.79 4.98 0.00 2.09 2.13 0.00 0.00 0.00 0.00 0.00 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.67 2.89 0.00 152 Q 8.89 4.46 0.00 2.28 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.97 6.72 0.00 0.00 0.00 0.00 0.00 2.50 2.70 0.00 153 D 8.86 4.46 0.00 2.71 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 0.00 154 D 8.21 4.41 0.00 2.77 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 0.00 155 G 8.26 3.97 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 0.00 0.00 0.00 156 I 8.82 4.29 1.77 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 1.22 0.88 0.63 0.00 0.00 157 H 8.03 4.92 0.00 3.23 3.27 0.00 5.81 0.00 0.00 0.00 0.00 6.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 158 P 0.00 4.87 0.00 2.24 2.10 0.00 3.91 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 2.17 0.00 159 N 8.76 4.87 0.00 2.90 3.00 0.00 0.00 6.96 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 0.00 160 R 8.48 4.08 0.00 1.91 2.04 0.00 3.15 0.00 0.00 3.35 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.76 0.00 161 D 8.26 4.48 0.00 2.94 2.94 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 0.00 162 A 8.24 3.23 1.29 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 0.00 0.00 163 Q 7.83 3.94 0.00 2.13 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.74 0.00 0.00 0.00 0.00 0.00 2.70 2.82 0.00 164 P 0.00 4.03 0.00 1.45 1.76 0.00 3.68 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 1.93 2.03 0.00 165 F 7.49 3.93 0.00 2.37 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 0.00 166 I 7.62 3.32 1.55 0.00 0.00 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 0.31 -0.97 0.00 0.00 167 A 7.96 3.88 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 0.00 168 D 7.90 4.16 0.00 2.83 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 0.00 169 W 8.33 4.01 0.00 3.39 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 0.00 170 M 8.53 3.94 0.00 1.70 1.83 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 2.01 0.00 171 A 8.00 3.92 1.30 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 0.00 0.00 0.00 0.00 0.00 0.00 172 K 7.69 3.83 0.00 1.62 1.68 0.00 1.61 0.00 0.00 1.61 0.00 0.00 3.03 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.41 1.61 7.81 173 Q 7.34 3.84 0.00 1.75 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 7.03 0.00 0.00 0.00 0.00 0.00 1.17 1.16 0.00 174 L 8.45 4.13 0.00 1.97 1.90 0.94 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 175 Q 8.29 3.84 0.00 2.33 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.80 0.00 0.00 0.00 0.00 0.00 2.30 2.36 0.00 176 P 0.00 4.47 0.00 2.00 2.05 0.00 3.81 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 1.95 2.11 0.00 177 L 7.63 4.20 0.00 1.55 1.63 0.94 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 178 V 7.12 3.59 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 0.00 0.00 -0.57 0.00 0.00 0.31 0.00 0.00 179 N 7.35 4.55 0.00 3.06 2.80 0.00 0.00 6.70 7.44 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 * Residues marked with a * may have inaccurate shift predictions.