NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4217 8.3049 120.3232 55.2167 33.1909 174.7309 2 L 4.5320 8.1527 124.0318 51.4004 44.0708 174.0183 3 D 4.7869 8.3489 119.4258 51.0643 42.1049 175.3294 4 A 3.8320 8.6194 119.9954 55.5169 17.8852 179.9657 5 F 4.1647 8.3113 115.9823 60.5142 39.1447 178.3527 6 S 4.1603 8.3112 114.3258 61.6254 62.5189 176.6029 7 R 3.8788 7.8490 121.0182 59.2418 29.6916 178.8594 8 V 3.5638 7.2345 116.2372 65.9317 31.5360 178.2748 9 V 3.5916 7.7871 118.0766 66.0644 31.0119 178.4103 10 V 3.8095 8.2382 112.3238 63.9655 30.9341 178.2750 11 N 4.4019 7.8296 116.9194 56.2029 38.5562 177.5289 12 S 4.0709 8.4163 116.8581 60.9088 62.9480 176.1803 13 D 4.2563 8.3786 121.8230 57.4312 40.8387 178.5297 14 S 4.3678 7.5272 112.0193 60.9879 62.9837 175.2943 15 K 4.0403 7.5641 118.0496 56.2050 32.4252 176.2035 16 A 3.7299 8.1124 121.3620 53.4446 16.4417 176.6474 17 A 4.9403 7.6386 121.7451 50.8563 22.0250 176.6974 18 Y 4.2182 8.6304 118.4235 57.2094 38.8679 176.1573 19 V 3.9223 8.2479 123.6079 61.6531 32.3274 175.6112 20 S 4.5158 8.4360 118.1721 57.4291 65.1209 177.9983 21 G 3.3537 7.8351 105.6781 47.5712 0.0000 176.9772 22 S 3.9029 7.5554 116.2589 60.6065 62.8441 176.1303 23 D 4.3509 7.8904 121.2118 57.6341 40.6424 179.0492 24 L 3.9891 7.4683 120.5708 58.1682 41.9659 178.8253 25 Q 4.0335 8.3807 119.4941 58.7282 28.9894 177.9570 26 A 3.9962 7.8882 121.7471 55.1313 18.4561 179.4095 27 L 3.8977 7.7665 117.2332 57.3797 41.5603 179.7722 28 K 4.0402 8.1236 118.8258 59.8037 31.9981 179.3940 29 T 3.8685 7.7563 115.9755 66.4889 68.1300 176.2860 30 F 4.0039 7.8624 121.6607 61.4058 39.4772 177.0183 31 I 4.1055 8.1509 110.7783 63.3229 37.5791 177.6518 32 N 4.5422 8.2549 118.6866 55.8364 38.6484 176.4110 33 D 4.9623 8.0321 119.6756 54.5597 42.5156 179.1799 34 G 3.4554 7.9247 108.9066 47.5710 0.0000 175.7417 35 N 4.3945 8.0202 118.6332 55.9516 38.5886 177.4483 36 K 3.9998 7.9086 119.9036 59.6747 32.8452 178.9737 37 R 3.7936 7.5961 120.0898 59.4479 29.9957 178.5413 38 L 4.0127 7.7530 118.0724 57.5795 41.4314 179.3366 39 D 3.8720 7.7656 118.4397 57.0581 40.9274 178.4570 40 A 3.8986 8.0307 121.6503 55.2432 18.3442 179.8837 41 V 3.6657 7.7834 116.6594 65.6710 31.5478 177.9462 42 N 4.1860 7.7422 116.8046 56.9226 38.7444 176.4840 43 Y 4.4196 7.4225 116.2631 60.2621 38.0036 178.5029 44 I 3.9394 7.2448 120.5766 64.4132 37.2337 178.6374 45 V 3.6322 7.7881 113.0322 64.3162 31.1446 178.5981 46 S 4.3071 7.9590 113.5743 59.9297 62.9647 174.6237 47 N 4.8036 7.3896 118.7684 52.6587 39.2622 176.7202 48 S 4.1015 7.7798 117.3020 61.5940 62.9821 176.2821 49 S 4.1042 7.9901 118.3311 61.5700 62.5026 176.1020 50 C 4.2368 7.9089 122.0476 61.8603 31.2356 175.3890 51 I 3.7940 7.8319 121.4567 64.5100 36.6733 178.6381 52 V 3.6448 7.7119 118.6770 65.7559 31.0843 178.0475 53 S 4.0985 8.1334 114.0312 61.8248 62.8438 176.0804 54 D 4.4163 8.0057 122.0977 56.2961 40.8424 178.2307 55 A 4.0142 7.8050 121.3097 55.2556 18.5440 179.7428 56 I 3.7942 8.1646 118.6812 64.4041 37.0304 178.9230 57 S 4.2801 8.7959 116.8779 61.4728 62.6707 176.9026 58 G 3.5805 8.5813 108.8588 47.6447 0.0000 175.5696 59 M 4.1660 7.8416 119.9788 58.7541 32.3808 178.1242 60 I 3.9063 7.7098 119.5515 64.1490 37.0116 177.8432 61 C 3.9609 8.0739 117.4926 63.0482 28.1671 175.6365 62 E 4.6049 7.6058 115.4087 56.3735 29.8549 176.3541 63 N 4.7851 7.8385 117.4767 51.3353 39.8943 172.6865 64 P 4.4386 0.0000 0.0000 63.8043 31.5246 178.9177 65 G 3.6935 8.0820 107.6330 47.6827 0.0000 175.5559 66 L 3.7681 7.8304 122.2914 57.1582 42.1992 177.9126 67 I 4.3812 7.3559 109.0594 60.5728 38.0667 175.5371 68 T 3.9091 7.1591 116.2624 60.6226 67.8719 171.7196 69 P 3.0736 0.0000 0.0000 64.8114 31.3199 175.8940 70 G 4.0997 8.9913 112.3249 45.7570 0.0000 174.2704 71 G 4.2808 8.2369 108.7031 45.1978 0.0000 173.9148 72 N 4.3853 8.5799 119.3924 55.5554 39.3992 176.2188 *75 C 5.0572 7.8480 113.2260 59.8079 29.8328 172.8791 76 Y 4.3067 7.8296 121.5407 58.1791 38.8190 175.5468 77 T 3.1510 7.3771 116.3421 60.9939 69.2515 172.4911 78 N 4.3570 8.1680 117.9445 55.9874 38.3357 177.6566 79 R 3.9355 7.8216 119.9482 58.9506 30.2725 178.1988 80 R 4.0687 7.5943 116.4533 58.6477 30.2399 178.3038 81 M 4.1122 7.8204 117.2737 57.9582 32.2123 178.0392 82 A 4.0628 8.2074 121.1255 54.7467 18.5824 179.3959 83 A 3.9615 7.8020 119.5615 55.4318 18.3537 179.4236 84 C 4.0830 8.2560 117.2265 62.3912 31.5520 175.7159 85 L 4.0350 7.9286 120.3549 56.9305 41.0393 179.1359 86 R 4.3200 7.9611 116.0890 58.4222 29.9559 178.2881 87 D 4.5318 8.4897 120.1084 57.1965 40.8819 178.9518 88 G 3.6909 8.3674 106.2379 48.0585 0.0000 175.3589 89 E 4.0141 8.0362 122.6133 58.4686 29.5865 178.5654 90 I 3.9900 8.1554 113.0883 63.0248 37.8487 178.2266 91 I 3.7904 7.9891 122.1499 64.3792 37.0015 177.9583 92 L 3.9584 7.9931 121.0682 58.0325 41.7730 178.8380 93 R 3.4211 7.8011 118.0992 59.7241 30.0308 178.6401 94 Y 4.0107 7.6375 115.0611 60.3722 37.7621 178.7208 95 V 3.6296 7.5996 119.9973 65.8970 31.7873 178.2436 96 S 4.2249 8.0181 113.9430 61.5835 62.7679 176.0786 97 Y 4.3343 8.1011 120.6282 60.9480 37.4390 178.1748 98 A 4.0648 8.1436 121.7650 54.7032 18.0790 179.4202 99 L 4.3333 7.8578 118.5730 58.1070 42.2895 178.4409 100 L 4.1725 8.0512 119.4922 58.1531 42.2808 178.5759 101 A 4.3014 8.3414 120.7732 52.7257 18.0869 178.2663 102 G 4.3250 8.8878 104.4624 46.2168 0.0000 172.9470 103 D 4.5664 7.8690 115.0706 52.9120 44.2147 175.2591 104 A 3.9854 8.6599 128.4827 53.6063 19.1104 179.4182 105 S 4.1474 8.3128 112.0683 61.3575 62.7324 176.6583 106 V 3.7245 7.9023 122.1958 64.6475 30.7129 178.1034 107 L 3.9308 7.8764 120.5292 57.9747 42.0226 178.8487 108 E 3.8891 7.9472 117.9821 59.7635 29.3922 178.4589 109 D 4.3773 8.3601 118.5077 56.1939 40.9274 178.1096 110 R 4.4937 7.5210 114.7183 56.0700 30.3109 175.8324 111 C 4.1967 7.2959 117.3194 61.4547 33.2124 175.1291 112 L 3.9432 7.8692 118.2896 55.9970 41.5530 176.3118 113 N 4.4288 7.6457 117.3757 56.5745 37.8569 174.6370 114 G 3.9864 8.7206 114.3671 44.6267 0.0000 173.5596 115 L 3.5411 7.7110 121.5938 57.8409 42.0449 178.6611 116 K 3.8759 7.8627 119.2282 59.5762 32.2516 178.3731 117 E 4.0952 8.0585 117.3577 59.5417 29.5684 178.9559 118 T 3.9766 7.8389 116.6440 66.6380 68.4958 176.0642 119 Y 4.3853 8.2234 118.6699 61.3090 37.7120 178.5571 120 I 3.7001 8.1042 119.3376 64.5618 37.3496 177.6649 121 A 4.1754 8.0093 120.0856 55.5546 18.2892 179.4565 122 L 4.2186 8.1602 115.6543 55.6176 41.7717 178.1877 123 G 3.8208 8.0779 106.5321 45.7764 0.0000 173.3229 124 V 3.5534 7.5994 119.4840 61.1027 32.0700 174.6896 125 P 4.4041 0.0000 0.0000 62.7005 31.0906 176.5611 126 T 3.9878 8.5772 116.5900 65.4316 67.3681 175.6049 127 N 4.3955 8.1440 118.9167 55.6237 37.3547 177.3375 128 S 4.4052 8.1651 117.7825 61.5846 62.8685 176.5323 129 T 3.8666 7.8648 118.0275 66.7665 68.2161 176.3742 130 V 3.6061 7.9932 120.0764 66.2299 31.4473 177.9571 131 R 4.5351 7.8062 119.6323 58.1439 29.9330 178.2485 132 A 3.9851 8.0016 120.8343 55.3075 18.4893 179.8365 133 V 3.6446 8.2145 117.3051 65.9795 31.6439 178.0661 134 S 4.3313 8.5108 113.9403 60.6166 63.0111 176.2702 135 I 3.9230 7.7015 123.3921 63.8745 36.9940 177.7212 136 M 4.0363 8.0267 119.3384 58.4445 32.1097 177.9986 137 K 3.8981 8.1368 119.4465 59.5946 32.4368 178.2478 138 A 3.9806 7.8837 120.1463 55.3577 18.3642 179.4405 139 A 3.9744 8.2910 118.9152 55.1464 18.3831 179.8157 140 A 4.0843 8.2350 119.2114 55.5658 18.4768 179.9059 141 V 3.5451 7.8940 117.0067 65.8213 31.3994 177.0919 142 C 4.4558 7.6647 111.0202 59.0099 30.0974 175.7931 143 F 4.1980 8.0755 121.1717 60.2258 38.2721 177.0966 144 I 4.3286 8.0766 111.1505 62.8973 37.9659 176.9990 145 S 4.2416 7.8546 115.7186 58.5996 63.3119 173.0852 146 N 4.0602 7.6032 118.0299 55.5369 37.0299 174.1210 147 T 4.5078 8.0772 109.4722 62.8837 70.4774 174.7108 148 A 3.9603 7.5576 125.7758 51.5626 19.0192 179.5657 149A S 4.1683 8.5018 116.6869 60.7288 63.3261 175.1611 149B Q 4.4355 7.8200 116.6494 55.5005 29.5291 175.4138 149C R 4.4536 7.6555 117.5747 55.0055 32.8593 173.7094 149D K 4.6291 8.5436 126.3713 54.5698 34.2727 174.9674 149E V 4.4422 8.8009 123.7218 60.9784 34.5861 174.4240 149 E 4.6019 8.5490 122.5811 54.6313 30.6696 175.9345 150 V 4.5488 7.9173 122.1992 60.7267 34.9723 174.1712 151 I 3.8404 8.1829 124.7678 60.4820 38.4668 175.2243 152 E 4.0370 8.8114 128.9268 56.3013 29.8929 175.8830 153 G 3.9248 8.0948 113.5503 45.5493 0.0000 171.0441 154 D 4.7100 8.6612 119.1030 53.1950 41.8406 175.6333 155 C 4.7700 8.4810 122.6948 59.6064 29.4942 175.5718 156 S 4.0884 8.4039 118.3195 62.0708 61.8677 176.7078 157 A 4.0067 7.9957 122.4234 54.9446 18.0966 179.0914 158 L 4.0035 7.9786 118.5549 57.7181 42.2579 178.8897 159 A 4.0362 7.8942 120.5640 55.1617 18.3465 179.6181 160 S 4.0916 7.9743 113.2140 61.3850 62.8655 176.4929 161 E 3.6589 7.9031 123.1469 58.5222 29.3907 179.1743 162 V 3.7281 7.7237 118.8795 64.5210 31.2560 178.2580 163 A 3.9640 7.6989 121.4327 55.1637 18.4320 179.7637 164 S 4.1650 8.2363 112.6344 61.1452 62.8584 176.3460 165 Y 4.5241 7.6788 120.6581 61.4598 37.7123 177.5792 166 C 4.2430 8.0458 117.5061 63.0196 28.1491 175.9886 167 D 4.4063 8.3751 120.5028 57.4125 40.1558 178.9053 168 R 3.9571 7.8465 117.8218 59.2281 30.3098 179.0448 169 V 3.7469 7.6081 117.7969 66.0535 31.6137 178.5525 170 V 3.6334 8.0182 112.0157 64.4030 31.1705 178.1707 171 A 4.0105 8.0266 119.2951 55.3842 18.2182 179.2124 172 A 4.1145 7.8947 117.6997 54.1280 18.6715 179.1392 173 V 4.1665 7.5289 108.3238 61.7305 32.8002 176.0093 174 S 4.3476 8.0314 119.6034 58.7252 62.7458 173.8590 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 8.30 4.42 0.00 2.00 2.06 0.00 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.55 0.00 2 L 8.15 4.53 0.00 1.60 1.75 0.91 0.70 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 3 D 8.35 4.79 0.00 3.14 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 4 A 8.62 3.83 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 F 8.31 4.16 0.00 3.18 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 6 S 8.31 4.16 0.00 3.86 3.91 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 0.00 0.00 0.00 7 R 7.85 3.88 0.00 1.97 2.10 0.00 3.13 0.00 0.00 3.08 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.65 0.00 8 V 7.23 3.56 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 1.00 0.00 0.00 0.90 0.00 0.00 9 V 7.79 3.59 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 1.00 0.00 0.00 0.94 0.00 0.00 10 V 8.24 3.81 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 0.87 0.00 0.00 0.96 0.00 0.00 11 N 7.83 4.40 0.00 2.90 2.85 0.00 0.00 6.87 7.41 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 12 S 8.42 4.07 0.00 3.83 4.05 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 13 D 8.38 4.26 0.00 2.80 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 14 S 7.53 4.37 0.00 4.02 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 15 K 7.56 4.04 0.00 1.72 1.91 0.00 1.86 0.00 0.00 1.71 0.00 0.00 2.99 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.46 1.59 7.81 16 A 8.11 3.73 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 17 A 7.64 4.94 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 18 Y 8.63 4.22 0.00 2.90 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 19 V 8.25 3.92 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 0.75 0.00 0.00 0.96 0.00 0.00 20 S 8.44 4.52 0.00 3.88 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 21 G 7.84 3.35 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 0.00 22 S 7.56 3.90 0.00 3.91 3.86 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 0.00 0.00 0.00 0.00 23 D 7.89 4.35 0.00 2.80 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 24 L 7.47 3.99 0.00 2.00 1.82 0.97 0.64 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 25 Q 8.38 4.03 0.00 2.38 2.24 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 2.36 2.42 0.00 26 A 7.89 4.00 1.34 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 27 L 7.77 3.90 0.00 1.89 1.68 0.45 1.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.70 0.00 0.00 0.00 0.00 0.00 0.00 28 K 8.12 4.04 0.00 2.02 1.90 0.00 1.83 0.00 0.00 1.67 0.00 0.00 2.95 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.51 1.66 7.81 29 T 7.76 3.87 4.47 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 1.22 0.00 0.00 30 F 7.86 4.00 0.00 2.91 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 31 I 8.15 4.11 2.00 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.11 1.30 0.00 0.00 32 N 8.25 4.54 0.00 2.91 2.92 0.00 0.00 6.92 8.76 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 33 D 8.03 4.96 0.00 2.59 2.56 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 34 G 7.92 3.46 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 0.00 35 N 8.02 4.39 0.00 2.80 2.85 0.00 0.00 6.92 6.90 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 36 K 7.91 4.00 0.00 1.95 2.05 0.00 1.51 0.00 0.00 1.74 0.00 0.00 2.88 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.45 1.44 7.81 37 R 7.60 3.79 0.00 1.66 1.95 0.00 2.50 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 1.57 1.64 0.00 38 L 7.75 4.01 0.00 1.92 1.64 0.91 0.92 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 39 D 7.77 3.87 0.00 2.72 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 0.00 0.00 0.00 40 A 8.03 3.90 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 41 V 7.78 3.67 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 0.99 0.00 0.00 1.04 0.00 0.00 42 N 7.74 4.19 0.00 2.93 2.64 0.00 0.00 7.14 7.47 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 43 Y 7.42 4.42 0.00 2.99 2.91 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 0.00 0.00 0.00 44 I 7.24 3.94 2.01 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.75 0.90 0.00 0.00 45 V 7.79 3.63 2.03 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 0.81 0.00 0.00 1.01 0.00 0.00 46 S 7.96 4.31 0.00 3.81 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 47 N 7.39 4.80 0.00 1.98 1.87 0.00 0.00 6.58 8.84 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 48 S 7.78 4.10 0.00 3.99 4.06 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 0.00 0.00 0.00 0.00 49 S 7.99 4.10 0.00 3.87 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 50 C 7.91 4.24 0.00 3.02 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 51 I 7.83 3.79 2.08 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.50 0.98 0.00 0.00 52 V 7.71 3.64 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 1.15 0.00 0.00 0.99 0.00 0.00 53 S 8.13 4.10 0.00 4.11 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 54 D 8.01 4.42 0.00 2.72 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 55 A 7.81 4.01 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 56 I 8.16 3.79 1.99 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 1.54 0.93 0.92 0.00 0.00 57 S 8.80 4.28 0.00 3.86 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 58 G 8.58 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 M 7.84 4.17 0.00 2.22 2.22 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 2.74 2.58 0.00 60 I 7.71 3.91 2.03 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.54 0.92 0.00 0.00 61 C 8.07 3.96 0.00 3.12 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 62 E 7.61 4.60 0.00 1.99 2.00 0.00 0.00 0.00 0.00 0.00 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0.00 2.12 2.20 0.00 0.00 0.00 0.00 0.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.60 0.00 82 A 8.21 4.06 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 83 A 7.80 3.96 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 84 C 8.26 4.08 0.00 2.99 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 85 L 7.93 4.03 0.00 1.71 1.71 0.94 1.27 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 86 R 7.96 4.32 0.00 2.08 2.19 0.00 2.82 0.00 0.00 3.19 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.84 0.00 87 D 8.49 4.53 0.00 3.04 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 88 G 8.37 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 89 E 8.04 4.01 0.00 2.13 2.21 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 2.28 2.30 0.00 90 I 8.16 3.99 2.04 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 1.92 0.62 1.01 0.00 0.00 91 I 7.99 3.79 2.09 0.00 0.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.55 0.97 0.00 0.00 92 L 7.99 3.96 0.00 1.78 1.77 0.95 0.85 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 93 R 7.80 3.42 0.00 1.72 0.99 0.00 2.80 0.00 0.00 3.01 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 1.47 0.00 94 Y 7.64 4.01 0.00 3.04 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 95 V 7.60 3.63 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 1.20 0.00 0.00 1.06 0.00 0.00 96 S 8.02 4.22 0.00 4.06 4.05 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 97 Y 8.10 4.33 0.00 3.08 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 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7.90 3.72 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 1.04 0.00 0.00 107 L 7.88 3.93 0.00 1.82 1.91 nan 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 108 E 7.95 3.89 0.00 2.02 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 2.37 2.53 0.00 109 D 8.36 4.38 0.00 2.57 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 0.00 110 R 7.52 4.49 0.00 1.90 1.99 0.00 3.02 0.00 0.00 3.18 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.89 0.00 111 C 7.30 4.20 0.00 1.38 2.66 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 0.00 0.00 0.00 0.00 112 L 7.87 3.94 0.00 1.79 1.60 0.90 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 113 N 7.65 4.43 0.00 2.95 2.71 0.00 0.00 7.45 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 0.00 114 G 8.72 3.99 0.00 0.00 0.00 0.00 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0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 123 G 8.08 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 0.00 0.00 0.00 124 V 7.60 3.55 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 -0.09 0.00 0.00 0.73 0.00 0.00 125 P 0.00 4.40 0.00 2.28 2.20 0.00 3.65 0.00 0.00 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.98 0.00 126 T 8.58 3.99 4.46 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 1.37 0.00 0.00 127 N 8.14 4.40 0.00 2.95 3.14 0.00 0.00 6.28 7.64 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 0.00 128 S 8.17 4.41 0.00 4.04 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 0.00 129 T 7.86 3.87 4.45 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 1.38 0.00 0.00 130 V 7.99 3.61 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 1.10 0.00 0.00 1.03 0.00 0.00 131 R 7.81 4.54 0.00 2.16 2.08 0.00 3.26 0.00 0.00 3.28 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.55 0.00 132 A 8.00 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 0.00 133 V 8.21 3.64 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 1.12 0.00 0.00 1.01 0.00 0.00 134 S 8.51 4.33 0.00 4.08 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 0.00 135 I 7.70 3.92 2.02 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.67 0.93 0.00 0.00 136 M 8.03 4.04 0.00 2.24 2.22 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 2.65 2.60 0.00 137 K 8.14 3.90 0.00 2.05 2.03 0.00 1.86 0.00 0.00 1.67 0.00 0.00 2.96 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.46 1.49 7.81 138 A 7.88 3.98 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 0.00 139 A 8.29 3.97 1.52 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 0.00 0.00 140 A 8.23 4.08 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 0.00 141 V 7.89 3.55 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 1.04 0.00 0.00 1.06 0.00 0.00 142 C 7.66 4.46 0.00 3.03 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 0.00 143 F 8.08 4.20 0.00 3.21 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 0.00 144 I 8.08 4.33 2.02 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 1.36 0.62 1.08 0.00 0.00 145 S 7.85 4.24 0.00 3.83 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 0.00 146 N 7.60 4.06 0.00 2.60 2.79 0.00 0.00 6.92 7.59 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 0.00 147 T 8.08 4.51 4.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.00 0.00 148 A 7.56 3.96 0.57 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 0.00 0.00 0.00 0.00 0.00 0.00 149A S 8.50 4.17 0.00 3.94 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 149B Q 7.82 4.44 0.00 2.07 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.72 0.00 0.00 0.00 0.00 0.00 2.27 2.30 0.00 149C R 7.66 4.45 0.00 1.88 1.99 0.00 3.29 0.00 0.00 3.28 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.61 0.00 149D K 8.54 4.63 0.00 1.71 1.63 0.00 1.76 0.00 0.00 1.59 0.00 0.00 2.70 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.28 1.30 7.81 149E V 8.80 4.44 1.92 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 0.75 0.00 0.00 0.84 0.00 0.00 149 E 8.55 4.60 0.00 1.99 1.87 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 2.22 2.26 0.00 150 V 7.92 4.55 2.14 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 0.93 0.00 0.00 0.98 0.00 0.00 151 I 8.18 3.84 1.89 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.94 0.93 0.00 0.00 152 E 8.81 4.04 0.00 1.97 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 0.00 2.29 2.25 0.00 153 G 8.09 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 0.00 0.00 0.00 154 D 8.66 4.71 0.00 2.64 2.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 155 C 8.48 4.77 0.00 3.03 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 0.00 156 S 8.40 4.09 0.00 3.91 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 0.00 157 A 8.00 4.01 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 0.00 158 L 7.98 4.00 0.00 1.85 1.82 0.92 1.18 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 0.00 159 A 7.89 4.04 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 0.00 160 S 7.97 4.09 0.00 4.01 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 0.00 161 E 7.90 3.66 0.00 2.14 1.83 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 1.79 1.98 0.00 162 V 7.72 3.73 2.14 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 0.89 0.00 0.00 1.04 0.00 0.00 163 A 7.70 3.96 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 0.00 164 S 8.24 4.17 0.00 4.00 4.11 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 0.00 165 Y 7.68 4.52 0.00 3.23 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 0.00 166 C 8.05 4.24 0.00 3.16 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 0.00 167 D 8.38 4.41 0.00 2.84 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 0.00 168 R 7.85 3.96 0.00 1.93 2.04 0.00 3.39 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 2.08 1.90 0.00 169 V 7.61 3.75 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 1.05 0.00 0.00 1.04 0.00 0.00 170 V 8.02 3.63 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 0.90 0.00 0.00 1.02 0.00 0.00 171 A 8.03 4.01 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 0.00 172 A 7.89 4.11 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 0.00 173 V 7.53 4.17 2.18 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 0.84 0.00 0.00 1.08 0.00 0.00 174 S 8.03 4.35 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 * Residues marked with a * may have inaccurate shift predictions.