NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 V 4.0194 8.0501 120.3116 61.5199 32.9791 174.2814 5 A 4.5848 7.6871 123.9544 49.0844 20.7671 175.8030 6 F 2.9688 8.7331 123.3226 59.8101 40.4369 174.0998 7 G 3.4964 7.5845 114.6424 45.4027 0.0000 173.6741 8 S 4.1448 7.4015 116.2413 58.1244 63.3364 175.3219 9 E 3.9951 8.7315 124.4951 58.4429 29.7569 176.9864 10 D 4.9671 7.7029 117.8343 52.2391 40.2628 177.4227 11 I 3.4636 7.6624 122.9825 65.3919 37.7543 176.7525 12 E 4.0393 8.1003 117.5604 59.0332 29.3072 178.8726 13 N 4.3453 8.0092 117.2468 56.5055 39.0363 177.0823 14 T 3.9954 7.7610 116.5460 66.8143 68.6712 176.5998 15 L 4.0137 7.9721 120.1370 57.1563 41.3261 179.1731 16 A 4.2560 7.8580 120.1213 54.7230 18.3397 178.8577 17 K 4.2174 7.7281 114.4702 56.5809 32.8991 176.7348 18 M 4.7090 7.4671 119.8059 54.1278 33.5251 176.5265 19 D 4.8404 8.7796 122.8758 52.3963 43.1208 176.9302 20 D 4.4687 8.5928 118.0523 57.8109 40.5965 178.8844 21 G 3.6521 8.0279 104.3347 47.9680 0.0000 175.2343 22 Q 4.1237 8.6164 120.7285 58.5798 28.8653 178.5266 23 L 3.9163 8.2656 121.7019 58.3591 41.8953 178.8025 24 D 4.5410 8.3767 118.1622 56.8199 40.8039 178.1747 25 G 3.7436 7.7082 104.2133 44.7620 0.0000 174.0785 26 L 3.8629 6.7982 120.4458 54.4242 42.0191 177.3554 27 A 4.1639 8.1110 123.6744 53.6331 18.8191 177.2517 28 F 5.1437 6.8009 109.5463 54.3273 41.5103 175.2784 29 G 4.1981 9.4793 107.2479 46.0148 0.0000 172.6459 30 A 5.5920 9.4767 124.7494 50.3343 22.8347 175.0213 31 I 4.9735 9.0917 123.4940 59.4444 41.0738 174.2986 32 Q 4.5815 8.9119 127.9486 54.1189 31.1232 174.1859 33 L 5.3168 8.8656 126.3142 52.8801 45.6115 176.5232 34 D 5.1255 8.7677 121.8213 52.3683 40.9591 177.3514 35 G 3.7425 8.7905 107.0358 48.1710 0.0000 174.1207 36 D 4.6884 8.4957 117.7786 54.4893 41.4528 177.1828 37 G 4.0828 8.7674 108.6418 45.3635 0.0000 173.1067 38 N 4.9221 8.5818 117.8626 52.7616 39.3469 174.3143 39 I 4.3739 8.5845 124.0039 61.3811 37.6353 176.5137 40 L 4.2376 9.0322 128.2092 56.5893 42.6555 177.3556 41 Q 4.7273 7.7044 115.3609 54.6658 33.7191 174.0103 42 Y 5.0416 8.4968 122.6350 56.9613 41.7710 173.9876 43 N 5.0302 8.7871 124.9768 51.5856 39.8582 176.2010 44 A 4.0737 9.0741 120.5667 55.2752 17.8788 179.8410 45 A 4.0016 7.9589 118.8644 54.9942 18.4539 179.4093 46 E 3.9966 8.3724 117.7261 59.5300 29.7609 179.0506 47 G 3.9443 8.1259 105.2982 48.1313 0.0000 175.2963 48 D 4.4243 8.0244 120.1429 57.0580 40.8270 178.4920 49 I 4.0587 7.4215 119.7522 63.5407 37.3772 177.3778 50 T 4.6429 7.8801 107.7608 60.4787 69.8508 175.0952 51 G 3.9017 8.2861 109.6585 46.4137 0.0000 173.1948 52 R 4.3781 7.9022 117.9759 54.0708 31.6246 175.7130 53 D 4.5157 8.4586 122.4984 53.1654 41.1501 175.0313 54 P 4.2386 0.0000 0.0000 65.5138 31.6907 178.8983 55 K 4.2526 8.0790 116.6438 58.8573 31.9849 177.8367 56 Q 4.3530 7.7708 115.4940 56.2172 29.5114 176.8377 57 V 3.7617 7.0099 111.8614 62.3809 32.0762 176.3632 58 I 3.9252 7.4382 121.3298 62.7929 37.1865 176.0575 59 G 3.9798 8.9740 114.5826 45.2235 0.0000 173.9692 60 K 4.1645 7.8161 119.1243 55.7671 33.1013 175.3799 61 N 4.9715 8.3240 119.1112 52.2959 39.6392 175.3362 62 F 3.8654 9.1001 129.2309 61.3451 39.5670 177.2856 63 F 3.7831 7.7022 117.1264 59.5582 39.1020 176.7834 64 K 4.0290 8.3325 121.1344 58.3494 32.4516 176.5449 65 D 4.6568 7.8151 115.3313 55.8778 42.8054 177.8960 66 V 3.5750 7.5869 116.3905 65.1113 32.3750 176.0330 67 A 4.3418 7.2333 120.7724 49.6610 18.5273 174.9177 68 P 4.1066 0.0000 0.0000 64.9463 32.0066 179.2839 69 C 4.2631 7.7771 112.8357 60.4385 29.8672 174.1681 70 T 4.2802 7.6882 109.5961 61.2497 68.8303 174.2269 71 D 5.2373 7.6961 123.4620 52.9576 39.6109 174.8321 72 S 4.7711 7.9087 117.2739 55.9541 66.3664 174.5884 73 P 4.2205 0.0000 0.0000 65.6453 31.2073 178.7955 74 E 4.0717 8.2451 116.2853 57.9688 29.4240 175.8591 75 F 4.4528 7.3450 117.2066 58.1525 42.3370 175.6629 76 Y 4.0984 8.5396 120.2536 60.9561 39.0211 178.9636 77 G 3.4594 8.3892 106.5324 47.8152 0.0000 175.8423 78 K 4.0007 7.6802 120.0247 58.8239 31.8996 179.2797 79 F 4.1120 8.4564 121.0673 61.4317 39.4359 177.3897 80 K 3.7170 8.3467 118.4340 59.3375 31.6621 179.2479 81 E 3.9654 8.1622 119.0707 59.3200 29.3846 179.6855 82 G 3.4667 7.9465 105.8234 46.4661 0.0000 175.8886 83 V 3.0220 7.2408 119.8515 65.6347 31.4900 177.7306 84 A 4.0667 7.6049 119.1639 55.0552 18.5396 179.3364 85 S 4.2841 8.3616 112.1327 59.1015 63.1757 176.1169 86 G 4.1055 8.0568 110.1072 45.6887 0.0000 172.8879 87 N 5.0043 7.5589 116.3744 52.4384 39.4595 174.4514 88 L 4.0296 7.9814 120.7287 55.6712 43.5537 175.6367 89 N 5.2574 8.6351 121.8546 53.5188 40.3832 172.6073 90 T 4.8628 9.1714 119.0709 60.3862 71.6573 171.6297 91 M 5.3771 8.5852 126.4159 53.9821 35.4453 174.0704 92 F 5.0104 8.4333 118.5572 56.0985 41.7062 173.0067 93 E 4.8943 8.9540 119.4155 56.4915 30.8434 174.8759 94 Y 4.8671 8.7419 121.8317 57.1882 43.2379 173.1329 95 T 4.8152 7.9593 118.7330 61.7558 71.4831 173.5245 96 F 5.3956 9.1785 125.8674 55.9084 40.7948 176.6725 97 D 4.8359 8.7959 120.8486 53.6462 40.5545 173.8477 98 Y 4.5580 8.2357 121.1105 57.6441 39.3166 175.1011 99 Q 3.2618 8.3138 127.5574 56.1088 26.5099 173.2196 100 M 4.6943 7.6310 110.6316 54.0683 33.8765 174.3429 101 T 3.8823 8.4874 116.8625 63.5058 69.0631 172.4089 102 P 4.6432 0.0000 0.0000 63.5732 32.1099 175.8299 103 T 4.6340 8.9673 120.6509 61.5686 72.3186 173.5202 104 K 4.5852 8.6709 126.3336 56.4387 33.7097 176.5689 105 V 4.8488 8.8124 116.6263 59.6586 36.9333 173.8158 106 K 4.9270 8.7467 123.2330 54.6911 34.6607 174.8767 107 V 4.9933 8.6276 126.8352 61.2720 34.7147 173.6201 108 H 5.2262 9.3511 126.7542 54.7960 32.7067 171.6536 109 M 5.1096 9.0479 126.1764 53.7358 34.3787 175.2697 110 K 5.0653 8.9588 123.8534 54.4658 36.2870 175.0972 111 K 4.3754 8.9496 128.8512 56.9732 32.5989 176.3490 112 A 4.6249 8.3186 128.8736 51.0759 19.5307 177.3838 113 L 4.0940 8.7042 119.8871 55.9163 43.2475 177.7043 *116 D 4.7021 8.1800 117.8908 53.0092 41.7899 175.3418 117 S 4.5938 6.9023 114.4099 57.5149 67.9435 172.3166 118 Y 4.7931 8.5543 119.3962 56.1253 41.8729 174.6238 119 W 4.9435 9.2906 124.2258 55.4539 31.5539 175.5951 120 V 4.5678 8.7722 123.5471 61.3198 33.4850 174.1260 121 F 5.7854 9.1216 127.4360 56.0574 41.7617 175.2492 122 V 5.2727 9.3176 121.6795 61.3457 35.1249 174.1144 123 K 4.9153 8.7570 125.3679 54.8921 36.2512 175.9269 124 R 4.4243 8.5525 120.3512 56.5198 31.0365 177.1177 125 V 4.0239 7.9739 114.2239 61.5671 31.9526 175.6227 NUM RES H HA HB HB2 HB3 HD1 HD2 HD21 HD22 HD3 HE HE1 HE2 HE21 HE22 HE3 HG HG1 HG12 HG13 HG2 HG3 HZ 4 V 8.05 4.02 2.06 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 0.89 0.00 0.00 0.89 0.00 0.00 5 A 7.69 4.58 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 6 F 8.73 2.97 0.00 2.53 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 7 G 7.58 3.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 S 7.40 4.14 0.00 3.74 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 9 E 8.73 4.00 0.00 1.87 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 2.34 0.00 10 D 7.70 4.97 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 11 I 7.66 3.46 1.70 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.99 0.76 0.00 0.00 12 E 8.10 4.04 0.00 2.41 2.32 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 2.42 2.43 0.00 13 N 8.01 4.35 0.00 2.90 2.92 0.00 0.00 7.02 7.10 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 14 T 7.76 4.00 4.29 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 1.16 0.00 0.00 15 L 7.97 4.01 0.00 1.49 1.24 0.76 -0.02 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 16 A 7.86 4.26 1.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 K 7.73 4.22 0.00 1.91 1.88 0.00 1.70 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.46 1.69 7.81 18 M 7.47 4.71 0.00 2.04 2.15 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 2.76 2.44 0.00 19 D 8.78 4.84 0.00 2.96 2.86 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 20 D 8.59 4.47 0.00 2.77 2.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 G 8.03 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 0.00 0.00 0.00 22 Q 8.62 4.12 0.00 2.39 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.74 0.00 0.00 0.00 0.00 0.00 2.37 2.48 0.00 23 L 8.27 3.92 0.00 1.94 1.84 0.99 1.48 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 24 D 8.38 4.54 0.00 2.84 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 25 G 7.71 3.74 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 0.00 0.00 0.00 26 L 6.80 3.86 0.00 1.17 0.51 0.55 0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 0.00 0.00 0.00 0.00 27 A 8.11 4.16 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 28 F 6.80 5.14 0.00 3.34 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 29 G 9.48 4.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 A 9.48 5.59 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 31 I 9.09 4.97 1.65 0.00 0.00 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 0.64 0.46 0.79 0.00 0.00 32 Q 8.91 4.58 0.00 0.96 1.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.72 0.00 0.00 0.00 0.00 0.00 1.70 1.16 0.00 33 L 8.87 5.32 0.00 1.78 1.61 0.24 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 0.00 0.00 0.00 0.00 34 D 8.77 5.13 0.00 3.00 2.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 G 8.79 3.74 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 0.00 0.00 0.00 36 D 8.50 4.69 0.00 2.93 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 37 G 8.77 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 38 N 8.58 4.92 0.00 3.09 2.75 0.00 0.00 7.03 7.03 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 39 I 8.58 4.37 2.02 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 1.25 0.78 0.99 0.00 0.00 40 L 9.03 4.24 0.00 1.43 1.63 0.78 0.87 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 41 Q 7.70 4.73 0.00 1.99 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.79 0.00 0.00 0.00 0.00 0.00 2.36 2.28 0.00 42 Y 8.50 5.04 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 43 N 8.79 5.03 0.00 3.04 2.99 0.00 0.00 6.43 8.21 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 44 A 9.07 4.07 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 45 A 7.96 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 46 E 8.37 4.00 0.00 1.99 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 1.47 2.12 0.00 47 G 8.13 3.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 D 8.02 4.42 0.00 2.88 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 49 I 7.42 4.06 2.16 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 1.64 0.68 1.08 0.00 0.00 50 T 7.88 4.64 4.37 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 1.48 0.00 0.00 51 G 8.29 3.90 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 0.00 0.00 0.00 52 R 7.90 4.38 0.00 1.86 1.68 0.00 3.31 0.00 0.00 3.26 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.59 0.00 53 D 8.46 4.52 0.00 2.69 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 54 P 0.00 4.24 0.00 2.31 2.58 0.00 3.70 0.00 0.00 4.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.24 2.40 0.00 55 K 8.08 4.25 0.00 1.75 1.87 0.00 1.69 0.00 0.00 1.71 0.00 0.00 2.99 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.49 1.42 7.81 56 Q 7.77 4.35 0.00 1.99 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.49 6.93 0.00 0.00 0.00 0.00 0.00 2.42 2.43 0.00 57 V 7.01 3.76 1.76 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 0.55 0.00 0.00 0.08 0.00 0.00 58 I 7.44 3.93 1.85 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 1.49 0.75 0.96 0.00 0.00 59 G 8.97 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 0.00 0.00 0.00 60 K 7.82 4.16 0.00 1.89 1.68 0.00 1.57 0.00 0.00 1.50 0.00 0.00 2.85 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.41 1.41 7.81 61 N 8.32 4.97 0.00 2.70 2.64 0.00 0.00 6.51 7.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 F 9.10 3.87 0.00 2.73 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 63 F 7.70 3.78 0.00 2.42 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 0.00 0.00 0.00 64 K 8.33 4.03 0.00 1.65 1.74 0.00 1.72 0.00 0.00 1.67 0.00 0.00 2.95 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.35 1.34 7.81 65 D 7.82 4.66 0.00 2.72 2.58 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 66 V 7.59 3.58 1.78 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 0.66 0.00 0.00 0.83 0.00 0.00 67 A 7.23 4.34 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 P 0.00 4.11 0.00 1.85 1.90 0.00 3.27 0.00 0.00 3.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.48 0.00 69 C 7.78 4.26 0.00 3.23 3.22 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.69 4.28 2.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.61 0.00 0.00 71 D 7.70 5.24 0.00 2.71 2.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 S 7.91 4.77 0.00 4.30 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 73 P 0.00 4.22 0.00 2.21 2.13 0.00 3.65 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.11 0.00 74 E 8.25 4.07 0.00 2.21 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.40 2.38 0.00 75 F 7.34 4.45 0.00 2.68 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 76 Y 8.54 4.10 0.00 2.97 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 77 G 8.39 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 78 K 7.68 4.00 0.00 2.02 1.87 0.00 1.21 0.00 0.00 1.43 0.00 0.00 2.69 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.38 1.47 7.81 79 F 8.46 4.11 0.00 3.39 3.27 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 80 K 8.35 3.72 0.00 1.48 1.62 0.00 1.63 0.00 0.00 1.72 0.00 0.00 3.15 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.28 1.00 7.81 81 E 8.16 3.97 0.00 2.13 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 2.25 2.45 0.00 82 G 7.95 3.47 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 0.00 83 V 7.24 3.02 1.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.54 0.00 0.00 -0.85 0.00 0.00 84 A 7.60 4.07 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 85 S 8.36 4.28 0.00 4.03 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 86 G 8.06 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 0.00 0.00 0.00 87 N 7.56 5.00 0.00 2.64 2.72 0.00 0.00 7.04 7.78 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 88 L 7.98 4.03 0.00 1.81 1.67 0.94 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 0.00 0.00 0.00 0.00 89 N 8.64 5.26 0.00 2.76 2.71 0.00 0.00 6.93 7.70 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 90 T 9.17 4.86 4.33 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 1.41 0.00 0.00 91 M 8.59 5.38 0.00 2.02 1.82 0.00 0.00 0.00 0.00 0.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.46 2.55 0.00 92 F 8.43 5.01 0.00 3.17 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 93 E 8.95 4.89 0.00 1.97 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 2.30 2.35 0.00 94 Y 8.74 4.87 0.00 3.34 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 95 T 7.96 4.82 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 1.30 0.00 0.00 96 F 9.18 5.40 0.00 3.00 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 97 D 8.80 4.84 0.00 2.78 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 98 Y 8.24 4.56 0.00 2.77 2.86 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 99 Q 8.31 3.26 0.00 1.77 1.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.49 0.00 0.00 0.00 0.00 0.00 1.70 1.16 0.00 100 M 7.63 4.69 0.00 2.12 2.05 0.00 0.00 0.00 0.00 0.00 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.73 2.86 0.00 101 T 8.49 3.88 4.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.00 0.00 102 P 0.00 4.64 0.00 1.96 2.05 0.00 3.64 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 2.17 0.00 103 T 8.97 4.63 4.36 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 1.24 0.00 0.00 104 K 8.67 4.59 0.00 1.69 1.69 0.00 1.60 0.00 0.00 1.81 0.00 0.00 2.83 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.51 1.46 7.81 105 V 8.81 4.85 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 0.52 0.00 0.00 0.23 0.00 0.00 106 K 8.75 4.93 0.00 1.65 1.32 0.00 1.45 0.00 0.00 1.80 0.00 0.00 2.83 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.43 1.35 7.81 107 V 8.63 4.99 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 0.86 0.00 0.00 108 H 9.35 5.23 0.00 2.71 2.77 0.00 5.63 0.00 0.00 0.00 0.00 6.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 M 9.05 5.11 0.00 2.18 2.11 0.00 0.00 0.00 0.00 0.00 2.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.58 2.59 0.00 110 K 8.96 5.07 0.00 1.74 1.75 0.00 1.96 0.00 0.00 1.65 0.00 0.00 2.95 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.47 1.62 7.81 111 K 8.95 4.38 0.00 1.94 1.78 0.00 1.84 0.00 0.00 1.80 0.00 0.00 2.75 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.33 1.30 7.81 112 A 8.32 4.62 1.07 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 0.00 0.00 113 L 8.70 4.09 0.00 1.72 1.64 0.95 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 *116 D 8.18 4.70 0.00 2.48 2.47 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 0.00 117 S 6.90 4.59 0.00 3.27 3.53 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 0.00 118 Y 8.55 4.79 0.00 3.22 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 0.00 119 W 9.29 4.94 0.00 2.85 1.74 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 0.00 120 V 8.77 4.57 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 0.87 0.00 0.00 121 F 9.12 5.79 0.00 2.87 2.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 122 V 9.32 5.27 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 1.24 0.00 0.00 1.33 0.00 0.00 123 K 8.76 4.92 0.00 1.59 1.46 0.00 0.99 0.00 0.00 0.75 0.00 0.00 2.15 0.00 0.00 2.48 0.00 0.00 0.00 0.00 0.30 0.89 7.81 124 R 8.55 4.42 0.00 1.68 1.87 0.00 3.14 0.00 0.00 3.22 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.67 0.00 125 V 7.97 4.02 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 0.55 0.00 0.00 0.93 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.