REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1pfl_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGWNAYIDNL MADGTCQDAA IVGYKDSPSV WAAVPGKTFV NITPAEVGVL DATA SEQUENCE VGKDRSSFYV NGLTLGGQKC SVIRDSLLQD GEFSMDLRTK STGGAPTFNV DATA SEQUENCE TVTKTDKTLV LLMGKEGVHG GLINKKCYEM ASHLRRSQY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 4.340 4.320 0.033 0.000 0.244 1 A C 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 G N -1.031 107.796 108.800 0.043 0.000 4.526 2 G HA2 -0.435 3.539 3.960 0.024 0.000 0.217 2 G HA3 -0.435 3.599 3.960 0.125 0.000 0.217 2 G C 0.763 175.944 174.900 0.468 0.000 1.428 2 G CA 0.366 45.550 45.100 0.140 0.000 0.928 2 G HN 0.089 8.383 8.290 0.006 0.000 0.639 3 W N 1.368 122.853 121.300 0.308 0.000 2.321 3 W HA -0.543 4.505 4.660 0.647 0.000 0.306 3 W C 0.939 177.597 176.519 0.232 0.000 1.217 3 W CA 1.112 58.694 57.345 0.394 0.000 1.257 3 W CB 0.041 29.647 29.460 0.244 0.000 1.145 3 W HN -0.373 7.948 8.180 0.326 0.055 0.509 4 N N -2.636 116.269 118.700 0.341 0.000 2.364 4 N HA -0.320 4.515 4.740 0.158 0.000 0.183 4 N C 1.101 176.619 175.510 0.012 0.000 1.022 4 N CA 3.142 56.279 53.050 0.145 0.000 0.883 4 N CB -0.981 37.559 38.487 0.088 0.000 0.965 4 N HN 0.144 8.718 8.380 0.330 0.004 0.438 5 A N -0.900 121.847 122.820 -0.121 0.000 1.929 5 A HA -0.083 4.291 4.320 -0.240 -0.198 0.216 5 A C 1.092 178.366 177.584 -0.518 0.000 1.176 5 A CA 2.266 54.068 52.037 -0.392 0.000 0.628 5 A CB -0.346 18.272 19.000 -0.637 0.000 0.816 5 A HN -0.278 7.677 8.150 -0.045 0.168 0.444 6 Y N -4.948 115.415 120.300 0.105 0.000 2.571 6 Y HA -0.255 4.332 4.550 0.062 0.000 0.294 6 Y C 1.615 177.544 175.900 0.048 0.000 1.141 6 Y CA 2.673 60.822 58.100 0.081 0.000 1.308 6 Y CB -0.506 38.021 38.460 0.113 0.000 1.002 6 Y HN -0.736 7.221 8.280 -0.367 0.102 0.551 7 I N -1.833 118.788 120.570 0.084 0.000 3.035 7 I HA -0.264 3.937 4.170 0.052 0.000 0.271 7 I C 0.903 177.020 176.117 -0.001 0.000 1.190 7 I CA 0.909 62.239 61.300 0.050 0.000 1.472 7 I CB -0.559 37.480 38.000 0.066 0.000 1.116 7 I HN -0.729 7.396 8.210 0.057 0.119 0.443 8 D N 0.157 120.533 120.400 -0.039 0.000 2.350 8 D HA -0.246 4.372 4.640 -0.037 0.000 0.216 8 D C 1.837 178.111 176.300 -0.043 0.000 0.968 8 D CA 3.282 57.249 54.000 -0.054 0.000 0.894 8 D CB -0.404 40.340 40.800 -0.092 0.000 0.909 8 D HN -0.063 8.042 8.370 -0.066 0.226 0.520 9 N N 0.913 119.597 118.700 -0.026 0.000 2.022 9 N HA -0.285 4.454 4.740 -0.002 0.000 0.194 9 N C 1.716 177.226 175.510 0.000 0.000 1.057 9 N CA 2.978 56.031 53.050 0.005 0.000 0.849 9 N CB -0.497 38.026 38.487 0.060 0.000 1.044 9 N HN -0.630 7.562 8.380 -0.022 0.174 0.424 10 L N -2.129 119.091 121.223 -0.004 0.000 2.151 10 L HA -0.280 4.257 4.340 -0.027 -0.213 0.215 10 L C 2.091 178.943 176.870 -0.029 0.000 1.084 10 L CA 2.768 57.592 54.840 -0.027 0.000 0.764 10 L CB -1.576 40.454 42.059 -0.049 0.000 0.891 10 L HN -0.216 8.017 8.230 0.006 0.000 0.435 11 M N -5.006 114.579 119.600 -0.025 0.000 2.299 11 M HA -0.165 4.297 4.480 -0.029 0.000 0.264 11 M C 2.244 178.532 176.300 -0.019 0.000 1.095 11 M CA 2.065 57.349 55.300 -0.025 0.000 1.165 11 M CB 0.054 32.639 32.600 -0.025 0.000 1.349 11 M HN -0.860 7.294 8.290 -0.022 0.123 0.446 12 A N -1.863 120.946 122.820 -0.018 0.000 2.238 12 A HA -0.081 4.232 4.320 -0.013 0.000 0.208 12 A C 0.573 178.155 177.584 -0.003 0.000 1.177 12 A CA 1.618 53.647 52.037 -0.013 0.000 0.804 12 A CB -0.447 18.541 19.000 -0.019 0.000 0.823 12 A HN 0.049 8.002 8.150 -0.020 0.186 0.482 13 D N -3.479 116.920 120.400 -0.001 0.000 2.339 13 D HA -0.014 4.635 4.640 0.016 0.000 0.217 13 D C 1.039 177.347 176.300 0.012 0.000 1.050 13 D CA -1.027 52.979 54.000 0.010 0.000 0.856 13 D CB -0.714 40.091 40.800 0.009 0.000 0.922 13 D HN -0.110 8.171 8.370 -0.007 0.085 0.518 14 G N -0.935 107.869 108.800 0.006 0.000 2.468 14 G HA2 -0.413 3.551 3.960 0.005 0.000 0.311 14 G HA3 -0.413 3.555 3.960 0.013 0.000 0.311 14 G C -0.673 174.239 174.900 0.020 0.000 0.942 14 G CA 1.844 46.950 45.100 0.011 0.000 0.893 14 G HN 0.447 8.686 8.290 0.000 0.051 0.513 15 T N -4.037 110.528 114.554 0.018 0.000 3.680 15 T HA 0.085 4.461 4.350 0.044 0.000 0.299 15 T C -1.460 173.250 174.700 0.017 0.000 0.922 15 T CA 0.975 63.094 62.100 0.033 0.000 1.100 15 T CB 1.538 70.433 68.868 0.044 0.000 1.149 15 T HN -0.224 8.156 8.240 0.009 -0.134 0.507 16 C N 0.163 119.463 119.300 0.001 0.000 2.520 16 C HA 0.008 4.450 4.460 -0.029 0.000 0.376 16 C C -0.749 174.200 174.990 -0.067 0.000 1.268 16 C CA -0.892 58.107 59.018 -0.031 0.000 2.414 16 C CB 2.746 30.470 27.740 -0.027 0.000 2.521 16 C HN -0.305 7.987 8.230 0.006 -0.058 0.618 17 Q N 0.519 120.247 119.800 -0.120 0.000 2.620 17 Q HA 0.128 4.396 4.340 -0.119 0.000 0.232 17 Q C -0.664 175.217 176.000 -0.199 0.000 0.836 17 Q CA 1.077 56.787 55.803 -0.154 0.000 0.938 17 Q CB 2.890 31.509 28.738 -0.199 0.000 1.242 17 Q HN 0.340 8.403 8.270 -0.138 0.125 0.624 18 D N -2.729 117.487 120.400 -0.308 0.000 2.525 18 D HA 0.186 4.655 4.640 -0.285 0.000 0.249 18 D C -1.995 174.067 176.300 -0.397 0.000 1.072 18 D CA -1.721 52.025 54.000 -0.425 0.000 1.067 18 D CB 2.782 43.137 40.800 -0.742 0.000 1.282 18 D HN -0.907 7.154 8.370 -0.322 0.116 0.587 19 A N -1.951 120.658 122.820 -0.351 0.000 2.565 19 A HA 0.153 4.529 4.320 -0.081 -0.104 0.298 19 A C -2.765 174.843 177.584 0.041 0.000 1.062 19 A CA 0.064 52.034 52.037 -0.112 0.000 0.723 19 A CB 2.799 21.773 19.000 -0.044 0.000 1.282 19 A HN 0.257 8.196 8.150 -0.353 0.000 0.400 20 A N 3.227 126.154 122.820 0.178 0.000 2.499 20 A HA 0.427 4.937 4.320 0.108 -0.125 0.280 20 A C -1.859 175.744 177.584 0.032 0.000 1.135 20 A CA -0.700 51.434 52.037 0.161 0.000 0.744 20 A CB 1.889 21.062 19.000 0.289 0.000 1.213 20 A HN 0.202 8.338 8.150 0.188 0.126 0.434 21 I N 5.739 126.284 120.570 -0.042 0.000 2.337 21 I HA -0.071 3.987 4.170 -0.187 0.000 0.291 21 I C -1.560 174.481 176.117 -0.127 0.000 1.046 21 I CA 0.339 61.537 61.300 -0.170 0.000 1.324 21 I CB 0.741 38.517 38.000 -0.374 0.000 1.409 21 I HN 0.031 8.120 8.210 -0.013 0.114 0.494 22 V N 7.898 127.681 119.914 -0.220 0.000 2.483 22 V HA 0.424 4.630 4.120 -0.175 -0.191 0.297 22 V C -0.010 175.747 176.094 -0.562 0.000 1.027 22 V CA -2.391 59.748 62.300 -0.268 0.000 0.855 22 V CB 2.180 33.900 31.823 -0.171 0.000 0.995 22 V HN 0.241 8.165 8.190 -0.251 0.116 0.424 23 G N 7.669 115.818 108.800 -1.085 0.000 2.734 23 G HA2 -0.031 2.939 3.960 -1.649 0.000 0.287 23 G HA3 -0.031 2.807 3.960 -1.869 0.000 0.287 23 G C -0.472 174.150 174.900 -0.464 0.000 0.728 23 G CA 0.053 44.292 45.100 -1.435 0.000 1.999 23 G HN 0.239 7.947 8.290 -0.969 0.000 0.535 24 Y N 2.512 122.517 120.300 -0.493 0.000 2.581 24 Y HA -0.003 4.403 4.550 -0.240 0.000 0.346 24 Y C -1.194 174.580 175.900 -0.210 0.000 1.147 24 Y CA -2.708 55.223 58.100 -0.282 0.000 1.353 24 Y CB -1.530 36.787 38.460 -0.239 0.000 1.187 24 Y HN -0.390 7.915 8.280 0.077 0.022 0.505 25 K N 0.792 120.907 120.400 -0.475 0.000 2.706 25 K HA -0.214 3.717 4.320 -0.648 0.000 0.290 25 K C 0.195 176.604 176.600 -0.319 0.000 1.063 25 K CA 0.112 56.127 56.287 -0.453 0.000 0.967 25 K CB 0.117 32.482 32.500 -0.225 0.000 1.157 25 K HN -0.345 7.591 8.250 -0.339 0.111 0.476 26 D N -1.453 118.825 120.400 -0.203 0.000 2.127 26 D HA -0.213 4.340 4.640 -0.145 0.000 0.190 26 D C -0.022 176.212 176.300 -0.109 0.000 1.000 26 D CA 1.976 55.895 54.000 -0.135 0.000 0.839 26 D CB -0.030 40.719 40.800 -0.084 0.000 0.955 26 D HN 0.006 8.269 8.370 -0.177 0.000 0.446 27 S N 0.827 116.477 115.700 -0.083 0.000 2.429 27 S HA 0.326 4.763 4.470 -0.055 0.000 0.302 27 S C -2.591 171.970 174.600 -0.065 0.000 1.115 27 S CA -2.630 55.536 58.200 -0.055 0.000 1.095 27 S CB 1.001 64.188 63.200 -0.022 0.000 0.987 27 S HN -0.477 7.787 8.310 -0.077 0.000 0.474 28 P HA 0.272 4.849 4.420 -0.109 -0.223 0.276 28 P C -0.618 176.660 177.300 -0.037 0.000 1.244 28 P CA -0.931 62.125 63.100 -0.072 0.000 0.801 28 P CB 0.904 32.569 31.700 -0.060 0.000 1.006 29 S N -1.585 114.082 115.700 -0.055 0.000 2.565 29 S HA 0.087 4.589 4.470 0.053 0.000 0.269 29 S C -1.621 172.998 174.600 0.033 0.000 1.153 29 S CA -1.360 56.864 58.200 0.040 0.000 0.835 29 S CB 2.467 65.770 63.200 0.170 0.000 1.122 29 S HN -0.033 8.118 8.310 -0.128 0.083 0.462 30 V N 2.026 122.017 119.914 0.128 0.000 2.304 30 V HA 0.002 4.160 4.120 0.063 0.000 0.262 30 V C -0.113 176.165 176.094 0.307 0.000 1.061 30 V CA -0.543 61.840 62.300 0.138 0.000 0.872 30 V CB -1.412 30.476 31.823 0.108 0.000 1.077 30 V HN 0.357 8.632 8.190 0.143 0.000 0.480 31 W N 8.389 129.697 121.300 0.013 0.000 2.465 31 W HA -0.224 4.536 4.660 0.167 0.000 0.268 31 W C -0.253 176.302 176.519 0.060 0.000 1.242 31 W CA 0.247 57.633 57.345 0.067 0.000 1.248 31 W CB 0.408 29.858 29.460 -0.015 0.000 1.118 31 W HN -0.045 8.265 8.180 0.217 0.000 0.587 32 A N -5.469 117.460 122.820 0.182 0.000 1.712 32 A HA 0.089 4.514 4.320 0.175 0.000 0.257 32 A C -2.877 174.757 177.584 0.083 0.000 1.384 32 A CA 0.376 52.495 52.037 0.137 0.000 1.166 32 A CB -0.378 18.708 19.000 0.143 0.000 1.052 32 A HN -0.419 7.784 8.150 0.154 0.040 0.575 33 A N 2.707 125.584 122.820 0.094 0.000 2.330 33 A HA 0.722 5.285 4.320 0.069 -0.202 0.313 33 A C -0.374 177.246 177.584 0.059 0.000 1.124 33 A CA -2.091 49.995 52.037 0.082 0.000 0.774 33 A CB 2.064 21.135 19.000 0.118 0.000 1.198 33 A HN -0.111 8.104 8.150 0.109 0.000 0.465 34 V N 3.957 123.883 119.914 0.021 0.000 2.479 34 V HA -0.123 4.004 4.120 0.012 0.000 0.284 34 V C -1.355 174.743 176.094 0.007 0.000 0.981 34 V CA 0.055 62.353 62.300 -0.002 0.000 1.139 34 V CB -0.239 31.554 31.823 -0.050 0.000 0.947 34 V HN -0.041 8.152 8.190 0.004 0.000 0.468 35 P HA -0.045 4.399 4.420 0.040 0.000 0.274 35 P C 0.104 177.411 177.300 0.012 0.000 1.231 35 P CA -0.003 63.113 63.100 0.028 0.000 0.790 35 P CB 1.032 32.752 31.700 0.034 0.000 0.951 36 G N 1.543 110.353 108.800 0.016 0.000 2.213 36 G HA2 -0.202 3.764 3.960 0.011 0.000 0.236 36 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.236 36 G C 0.160 175.060 174.900 0.001 0.000 0.991 36 G CA 0.084 45.188 45.100 0.007 0.000 0.629 36 G HN 0.368 8.674 8.290 0.027 0.000 0.517 37 K N -0.405 119.995 120.400 -0.000 0.000 2.167 37 K HA 0.255 4.561 4.320 -0.023 0.000 0.214 37 K C 0.141 176.767 176.600 0.042 0.000 1.024 37 K CA 0.752 57.032 56.287 -0.011 0.000 0.951 37 K CB 1.087 33.543 32.500 -0.072 0.000 0.907 37 K HN -0.204 7.972 8.250 0.005 0.077 0.459 38 T N -3.580 111.039 114.554 0.109 0.000 3.694 38 T HA -0.009 4.404 4.350 0.106 0.000 0.309 38 T C 0.735 175.592 174.700 0.263 0.000 0.869 38 T CA 1.738 63.942 62.100 0.172 0.000 1.060 38 T CB 0.692 69.678 68.868 0.197 0.000 1.119 38 T HN -0.349 7.954 8.240 0.106 0.000 0.576 39 F N 2.701 122.640 119.950 -0.018 0.000 2.126 39 F HA -0.230 4.282 4.527 -0.026 0.000 0.299 39 F C 1.680 177.470 175.800 -0.017 0.000 1.096 39 F CA 2.919 60.906 58.000 -0.022 0.000 1.255 39 F CB -0.526 38.459 39.000 -0.024 0.000 0.997 39 F HN -0.461 8.373 8.300 0.579 -0.186 0.479 40 V N -2.635 117.401 119.914 0.204 0.000 2.688 40 V HA -0.371 3.814 4.120 0.108 0.000 0.256 40 V C 0.130 176.265 176.094 0.069 0.000 1.084 40 V CA 2.258 64.624 62.300 0.111 0.000 1.103 40 V CB -0.206 31.671 31.823 0.090 0.000 0.688 40 V HN 0.124 8.447 8.190 0.221 0.000 0.480 41 N N -1.944 116.793 118.700 0.062 0.000 2.413 41 N HA -0.078 4.679 4.740 0.029 0.000 0.207 41 N C 0.340 175.849 175.510 -0.002 0.000 1.206 41 N CA 0.206 53.273 53.050 0.029 0.000 0.832 41 N CB 0.001 38.506 38.487 0.029 0.000 1.037 41 N HN -0.669 7.605 8.380 0.089 0.159 0.467 42 I N 2.408 122.969 120.570 -0.016 0.000 2.505 42 I HA -0.270 4.011 4.170 -0.084 -0.161 0.287 42 I C -1.024 175.066 176.117 -0.046 0.000 1.104 42 I CA 1.423 62.687 61.300 -0.061 0.000 1.387 42 I CB -0.107 37.836 38.000 -0.095 0.000 1.404 42 I HN -0.481 7.616 8.210 0.009 0.118 0.528 43 T N 4.871 119.394 114.554 -0.052 0.000 2.889 43 T HA 0.460 4.791 4.350 -0.032 0.000 0.278 43 T C -1.457 173.210 174.700 -0.055 0.000 0.995 43 T CA -3.256 58.818 62.100 -0.042 0.000 0.966 43 T CB -0.158 68.689 68.868 -0.035 0.000 1.237 43 T HN -0.381 8.021 8.240 -0.063 -0.201 0.591 44 P HA -0.077 4.307 4.420 -0.059 0.000 0.242 44 P C -0.175 177.088 177.300 -0.062 0.000 1.197 44 P CA 1.115 64.182 63.100 -0.056 0.000 0.765 44 P CB -0.025 31.645 31.700 -0.052 0.000 0.936 45 A N -1.551 121.231 122.820 -0.062 0.000 1.844 45 A HA -0.157 4.127 4.320 -0.060 0.000 0.212 45 A C 1.647 179.176 177.584 -0.092 0.000 1.221 45 A CA 1.790 53.788 52.037 -0.065 0.000 0.607 45 A CB -0.107 18.861 19.000 -0.053 0.000 0.878 45 A HN -0.190 7.827 8.150 -0.057 0.099 0.451 46 E N -1.781 118.358 120.200 -0.101 0.000 2.153 46 E HA -0.250 4.008 4.350 -0.143 0.006 0.194 46 E C 2.260 178.758 176.600 -0.170 0.000 0.988 46 E CA 2.280 58.595 56.400 -0.141 0.000 0.811 46 E CB -0.683 28.925 29.700 -0.153 0.000 0.746 46 E HN -0.403 7.905 8.360 -0.086 0.000 0.466 47 V N 0.267 120.100 119.914 -0.135 0.000 2.951 47 V HA -0.175 3.853 4.120 -0.154 0.000 0.255 47 V C 1.940 177.966 176.094 -0.113 0.000 1.088 47 V CA 3.033 65.261 62.300 -0.120 0.000 1.109 47 V CB -0.506 31.276 31.823 -0.067 0.000 0.724 47 V HN -0.153 7.949 8.190 -0.110 0.022 0.471 48 G N -0.652 108.083 108.800 -0.109 0.000 2.448 48 G HA2 -0.246 3.672 3.960 -0.071 0.000 0.219 48 G HA3 -0.246 3.705 3.960 -0.083 -0.041 0.219 48 G C 0.656 175.458 174.900 -0.163 0.000 1.127 48 G CA 2.387 47.428 45.100 -0.099 0.000 0.766 48 G HN -0.678 7.302 8.290 -0.104 0.247 0.552 49 V N -0.737 119.023 119.914 -0.257 0.000 2.949 49 V HA -0.064 3.760 4.120 -0.493 0.000 0.245 49 V C 0.852 176.445 176.094 -0.836 0.000 1.086 49 V CA 1.074 63.064 62.300 -0.516 0.000 1.097 49 V CB 0.613 32.201 31.823 -0.390 0.000 0.762 49 V HN -0.717 7.314 8.190 -0.218 0.028 0.470 50 L N -1.640 119.289 121.223 -0.490 0.000 2.362 50 L HA -0.244 3.821 4.340 -0.458 0.000 0.219 50 L C 0.266 176.962 176.870 -0.290 0.000 1.134 50 L CA 2.320 56.919 54.840 -0.401 0.000 0.807 50 L CB 0.680 42.576 42.059 -0.272 0.000 0.927 50 L HN -0.458 7.488 8.230 -0.348 0.075 0.447 51 V N -10.827 108.961 119.914 -0.210 0.000 3.400 51 V HA 0.221 4.337 4.120 -0.008 0.000 0.281 51 V C -0.422 175.688 176.094 0.027 0.000 1.617 51 V CA -1.272 61.018 62.300 -0.016 0.000 1.044 51 V CB 1.706 33.642 31.823 0.189 0.000 0.858 51 V HN -0.586 7.409 8.190 -0.240 0.051 0.425 52 G N 0.936 109.700 108.800 -0.060 0.000 2.368 52 G HA2 -0.213 3.693 3.960 0.014 0.000 0.233 52 G HA3 -0.213 3.847 3.960 0.003 -0.099 0.233 52 G C -0.478 174.495 174.900 0.121 0.000 1.267 52 G CA 0.614 45.725 45.100 0.019 0.000 0.873 52 G HN -0.860 7.239 8.290 -0.186 0.079 0.539 53 K N 0.413 120.870 120.400 0.097 0.000 2.442 53 K HA -0.233 4.163 4.320 0.127 0.000 0.198 53 K C -0.409 176.263 176.600 0.121 0.000 1.042 53 K CA 0.745 57.097 56.287 0.107 0.000 0.958 53 K CB -0.440 32.099 32.500 0.064 0.000 0.766 53 K HN -0.061 8.225 8.250 0.062 0.000 0.474 54 D N -0.178 120.302 120.400 0.133 0.000 2.571 54 D HA -0.199 4.456 4.640 0.025 0.000 0.231 54 D C 0.206 176.500 176.300 -0.010 0.000 1.133 54 D CA 1.516 55.554 54.000 0.063 0.000 0.862 54 D CB 0.833 41.686 40.800 0.088 0.000 1.179 54 D HN -0.066 8.320 8.370 0.145 0.070 0.474 55 R N 4.205 124.676 120.500 -0.049 0.000 2.633 55 R HA 0.171 4.616 4.340 0.175 0.000 0.348 55 R C -0.145 176.176 176.300 0.035 0.000 1.100 55 R CA 0.151 56.281 56.100 0.050 0.000 1.068 55 R CB 0.261 30.606 30.300 0.076 0.000 1.351 55 R HN 0.444 8.689 8.270 -0.041 0.000 0.575 56 S N -1.864 113.616 115.700 -0.368 0.000 2.571 56 S HA 0.009 4.550 4.470 0.118 0.000 0.205 56 S C -0.087 174.209 174.600 -0.505 0.000 0.865 56 S CA 0.918 58.976 58.200 -0.236 0.000 1.315 56 S CB 0.516 63.672 63.200 -0.074 0.000 0.952 56 S HN -0.284 7.790 8.310 -0.623 -0.137 0.363 57 S N 3.949 119.348 115.700 -0.502 0.000 2.516 57 S HA -0.239 4.111 4.470 -0.201 0.000 0.227 57 S C 1.627 175.958 174.600 -0.447 0.000 1.221 57 S CA 2.482 60.475 58.200 -0.344 0.000 1.780 57 S CB -0.210 62.890 63.200 -0.167 0.000 0.988 57 S HN -0.467 7.843 8.310 -0.410 -0.246 0.380 58 F N -2.831 116.946 119.950 -0.288 0.000 2.244 58 F HA -0.177 4.544 4.527 -0.113 -0.261 0.301 58 F C 1.036 176.767 175.800 -0.114 0.000 1.050 58 F CA 1.076 58.957 58.000 -0.197 0.000 1.345 58 F CB -1.380 37.510 39.000 -0.183 0.000 1.070 58 F HN 0.083 8.327 8.300 -0.094 0.000 0.519 59 Y N -4.600 115.426 120.300 -0.457 0.000 2.651 59 Y HA -0.282 4.237 4.550 -0.052 0.000 0.296 59 Y C 0.510 176.368 175.900 -0.069 0.000 1.150 59 Y CA 1.227 59.205 58.100 -0.202 0.000 1.348 59 Y CB -1.511 36.784 38.460 -0.274 0.000 0.983 59 Y HN -0.646 6.670 8.280 -1.510 0.057 0.555 60 V N -8.779 111.170 119.914 0.058 0.000 3.371 60 V HA 0.164 4.320 4.120 0.060 0.000 0.246 60 V C 0.328 176.451 176.094 0.048 0.000 1.303 60 V CA -0.572 61.756 62.300 0.048 0.000 1.156 60 V CB 1.036 32.869 31.823 0.017 0.000 0.929 60 V HN -0.551 7.549 8.190 -0.018 0.080 0.459 61 N N -0.364 118.365 118.700 0.048 0.000 2.305 61 N HA -0.071 4.693 4.740 0.039 0.000 0.179 61 N C 0.611 176.165 175.510 0.072 0.000 1.019 61 N CA 0.878 53.959 53.050 0.051 0.000 0.869 61 N CB 1.480 39.991 38.487 0.040 0.000 1.000 61 N HN -0.651 7.751 8.380 0.037 0.000 0.431 62 G N -1.272 107.598 108.800 0.117 0.000 2.402 62 G HA2 -0.156 3.856 3.960 0.141 0.000 0.666 62 G HA3 -0.156 3.973 3.960 0.078 -0.123 0.666 62 G C -2.088 172.873 174.900 0.102 0.000 1.402 62 G CA -0.887 44.282 45.100 0.115 0.000 0.920 62 G HN -0.610 7.665 8.290 0.151 0.105 0.651 63 L N -0.805 120.450 121.223 0.053 0.000 2.777 63 L HA 0.099 4.345 4.340 -0.157 0.000 0.195 63 L C -0.365 176.445 176.870 -0.100 0.000 1.190 63 L CA -0.128 54.655 54.840 -0.095 0.000 0.933 63 L CB 1.165 43.124 42.059 -0.167 0.000 1.758 63 L HN 0.089 8.362 8.230 0.072 0.000 0.515 64 T N -3.936 110.519 114.554 -0.165 0.000 3.295 64 T HA 0.280 4.768 4.350 -0.120 -0.209 0.331 64 T C -1.275 173.288 174.700 -0.230 0.000 1.142 64 T CA -0.786 61.222 62.100 -0.153 0.000 1.078 64 T CB 1.930 70.729 68.868 -0.116 0.000 1.150 64 T HN 0.079 8.188 8.240 -0.219 0.000 0.465 65 L N 0.006 121.056 121.223 -0.288 0.000 2.485 65 L HA 0.342 4.459 4.340 -0.372 0.000 0.260 65 L C 0.258 176.926 176.870 -0.336 0.000 0.998 65 L CA -0.836 53.725 54.840 -0.464 0.000 0.883 65 L CB -0.431 41.043 42.059 -0.975 0.000 1.196 65 L HN 0.045 8.031 8.230 -0.229 0.107 0.443 66 G N 2.191 110.879 108.800 -0.187 0.000 2.182 66 G HA2 -0.332 3.914 3.960 -0.052 0.000 0.248 66 G HA3 -0.332 3.880 3.960 -0.023 -0.266 0.248 66 G C 0.368 175.245 174.900 -0.038 0.000 1.042 66 G CA 0.119 45.178 45.100 -0.068 0.000 0.775 66 G HN 0.610 8.860 8.290 -0.183 -0.070 0.501 67 G N -4.282 104.482 108.800 -0.060 0.000 2.143 67 G HA2 -0.438 3.498 3.960 -0.039 0.000 0.249 67 G HA3 -0.438 3.512 3.960 -0.016 0.000 0.249 67 G C -0.956 173.933 174.900 -0.019 0.000 0.981 67 G CA 0.135 45.215 45.100 -0.033 0.000 0.665 67 G HN 0.199 8.416 8.290 -0.091 0.018 0.528 68 Q N -0.105 119.676 119.800 -0.033 0.000 2.431 68 Q HA 0.118 4.474 4.340 0.027 0.000 0.249 68 Q C -0.927 175.065 176.000 -0.014 0.000 1.025 68 Q CA -2.282 53.526 55.803 0.008 0.000 0.835 68 Q CB 0.445 29.227 28.738 0.072 0.000 1.207 68 Q HN -0.890 7.153 8.270 -0.078 0.179 0.490 69 K N 9.824 130.227 120.400 0.004 0.000 2.351 69 K HA 0.108 4.661 4.320 -0.020 -0.245 0.287 69 K C -0.180 176.439 176.600 0.031 0.000 1.068 69 K CA 0.504 56.794 56.287 0.005 0.000 0.998 69 K CB -0.358 32.153 32.500 0.017 0.000 0.968 69 K HN 0.294 8.553 8.250 0.015 0.000 0.464 70 C N 1.838 121.151 119.300 0.022 0.000 2.548 70 C HA 0.266 4.846 4.460 0.081 -0.071 0.412 70 C C -1.850 173.178 174.990 0.063 0.000 1.588 70 C CA -3.197 55.856 59.018 0.058 0.000 1.861 70 C CB 3.176 30.953 27.740 0.062 0.000 1.983 70 C HN -0.024 8.097 8.230 -0.014 0.100 0.497 71 S N -0.976 114.771 115.700 0.078 0.000 2.775 71 S HA 0.186 4.719 4.470 0.105 0.000 0.277 71 S C -0.451 174.211 174.600 0.103 0.000 1.156 71 S CA -1.204 57.051 58.200 0.091 0.000 1.081 71 S CB 1.605 64.849 63.200 0.074 0.000 1.054 71 S HN -0.722 7.554 8.310 0.083 0.084 0.482 72 V N 7.014 127.016 119.914 0.148 0.000 2.625 72 V HA -0.243 3.949 4.120 0.120 0.000 0.305 72 V C -0.229 175.921 176.094 0.092 0.000 1.055 72 V CA 1.391 63.782 62.300 0.152 0.000 1.209 72 V CB -0.074 31.917 31.823 0.280 0.000 0.877 72 V HN 0.415 8.716 8.190 0.185 0.000 0.489 73 I N 8.342 128.942 120.570 0.052 0.000 2.862 73 I HA 0.128 4.308 4.170 0.017 0.000 0.285 73 I C -1.564 174.545 176.117 -0.014 0.000 1.339 73 I CA -0.982 60.330 61.300 0.019 0.000 1.002 73 I CB 0.226 38.240 38.000 0.022 0.000 1.618 73 I HN -0.529 7.586 8.210 0.050 0.124 0.593 74 R N 2.781 123.259 120.500 -0.036 0.000 2.299 74 R HA -0.125 4.157 4.340 -0.098 0.000 0.317 74 R C -2.155 174.094 176.300 -0.086 0.000 1.016 74 R CA 0.019 56.073 56.100 -0.077 0.000 0.570 74 R CB -0.441 29.813 30.300 -0.078 0.000 1.663 74 R HN -0.008 8.244 8.270 -0.030 0.000 0.389 75 D N 3.136 123.460 120.400 -0.127 0.000 2.342 75 D HA -0.071 4.561 4.640 -0.014 0.000 0.260 75 D C -0.519 175.701 176.300 -0.133 0.000 1.278 75 D CA 1.167 55.099 54.000 -0.114 0.000 0.910 75 D CB 0.329 40.971 40.800 -0.264 0.000 1.079 75 D HN 0.330 8.597 8.370 -0.171 0.000 0.496 76 S N 5.829 121.480 115.700 -0.081 0.000 2.941 76 S HA 0.112 4.527 4.470 -0.091 0.000 0.248 76 S C -1.139 173.431 174.600 -0.049 0.000 0.962 76 S CA -1.134 57.009 58.200 -0.096 0.000 1.092 76 S CB 1.351 64.457 63.200 -0.156 0.000 1.113 76 S HN -0.001 8.278 8.310 -0.052 0.000 0.512 77 L N 1.844 123.077 121.223 0.017 0.000 2.376 77 L HA -0.196 4.313 4.340 0.070 -0.126 0.219 77 L C -1.065 175.868 176.870 0.105 0.000 1.133 77 L CA 0.809 55.685 54.840 0.060 0.000 0.816 77 L CB 0.524 42.613 42.059 0.049 0.000 0.933 77 L HN -0.540 7.707 8.230 0.030 0.000 0.449 78 L N -2.631 118.649 121.223 0.095 0.000 2.272 78 L HA 0.094 4.517 4.340 0.138 0.000 0.289 78 L C -0.842 176.113 176.870 0.141 0.000 1.032 78 L CA -1.765 53.147 54.840 0.121 0.000 0.810 78 L CB 0.583 42.703 42.059 0.101 0.000 1.205 78 L HN -0.651 7.563 8.230 0.061 0.052 0.422 79 Q N 4.370 124.328 119.800 0.262 0.000 2.535 79 Q HA -0.310 4.321 4.340 0.484 0.000 0.242 79 Q C -0.890 175.202 176.000 0.154 0.000 1.334 79 Q CA 1.097 57.121 55.803 0.369 0.000 0.890 79 Q CB -1.486 27.509 28.738 0.428 0.000 1.620 79 Q HN 0.624 9.055 8.270 0.269 0.000 0.532 80 D N 2.938 123.366 120.400 0.046 0.000 2.427 80 D HA 0.062 4.718 4.640 0.028 0.000 0.224 80 D C -0.229 176.043 176.300 -0.047 0.000 1.157 80 D CA -0.248 53.753 54.000 0.001 0.000 0.828 80 D CB 0.338 41.121 40.800 -0.027 0.000 0.974 80 D HN -0.070 8.271 8.370 0.002 0.029 0.498 81 G N -1.320 107.441 108.800 -0.067 0.000 2.141 81 G HA2 -0.293 3.640 3.960 -0.044 0.000 0.195 81 G HA3 -0.293 3.619 3.960 -0.081 0.000 0.195 81 G C -0.559 174.112 174.900 -0.381 0.000 1.012 81 G CA 0.086 45.109 45.100 -0.128 0.000 0.696 81 G HN -0.324 7.859 8.290 -0.001 0.106 0.508 82 E N -2.510 117.245 120.200 -0.742 0.000 3.383 82 E HA 0.119 3.948 4.350 -0.868 0.000 0.256 82 E C -1.139 174.607 176.600 -1.423 0.000 1.197 82 E CA -0.152 55.690 56.400 -0.931 0.000 1.851 82 E CB 1.854 31.282 29.700 -0.455 0.000 2.128 82 E HN -0.422 7.564 8.360 -0.624 0.000 0.951 83 F N -6.169 113.739 119.950 -0.070 0.000 3.059 83 F HA -0.381 4.246 4.527 -0.054 -0.132 0.290 83 F C -1.280 174.455 175.800 -0.107 0.000 0.786 83 F CA 0.549 58.508 58.000 -0.068 0.000 1.060 83 F CB -2.913 36.064 39.000 -0.039 0.000 1.327 83 F HN -0.417 7.681 8.300 -0.337 0.000 0.409 84 S N -2.599 113.000 115.700 -0.168 0.000 2.509 84 S HA 0.456 5.042 4.470 -0.056 -0.150 0.297 84 S C -0.918 173.620 174.600 -0.103 0.000 1.118 84 S CA -1.975 56.138 58.200 -0.145 0.000 1.074 84 S CB 2.448 65.462 63.200 -0.310 0.000 1.038 84 S HN -0.624 7.423 8.310 -0.317 0.073 0.498 85 M N 2.916 122.484 119.600 -0.052 0.000 2.267 85 M HA 0.421 5.162 4.480 -0.035 -0.282 0.289 85 M C -2.166 174.131 176.300 -0.005 0.000 1.043 85 M CA -0.057 55.232 55.300 -0.019 0.000 0.928 85 M CB 5.015 37.630 32.600 0.025 0.000 1.613 85 M HN 0.124 8.391 8.290 -0.038 0.000 0.450 86 D N 8.248 128.645 120.400 -0.006 0.000 2.563 86 D HA 0.302 5.050 4.640 0.013 -0.100 0.222 86 D C -0.919 175.407 176.300 0.043 0.000 1.145 86 D CA -0.077 53.929 54.000 0.010 0.000 1.001 86 D CB -0.513 40.281 40.800 -0.009 0.000 1.049 86 D HN 0.076 8.435 8.370 -0.018 0.000 0.515 87 L N -1.740 119.518 121.223 0.059 0.000 2.261 87 L HA 0.418 5.042 4.340 0.080 -0.236 0.289 87 L C -0.996 175.928 176.870 0.090 0.000 1.059 87 L CA -1.799 53.086 54.840 0.076 0.000 0.816 87 L CB -1.200 40.900 42.059 0.069 0.000 1.191 87 L HN -0.474 7.789 8.230 0.055 0.000 0.431 88 R N 2.204 122.757 120.500 0.089 0.000 2.604 88 R HA 0.294 4.786 4.340 0.134 -0.071 0.287 88 R C -0.811 175.557 176.300 0.113 0.000 0.970 88 R CA -2.116 54.049 56.100 0.109 0.000 0.946 88 R CB 2.510 32.864 30.300 0.089 0.000 1.127 88 R HN 0.133 8.371 8.270 0.079 0.080 0.473 89 T N 1.338 115.985 114.554 0.154 0.000 2.761 89 T HA -0.046 4.379 4.350 0.125 0.000 0.287 89 T C -0.035 174.726 174.700 0.102 0.000 0.931 89 T CA 0.038 62.230 62.100 0.152 0.000 1.164 89 T CB 0.103 69.116 68.868 0.243 0.000 0.876 89 T HN 0.004 8.271 8.240 0.194 0.090 0.534 90 K N 6.819 127.261 120.400 0.070 0.000 2.110 90 K HA 0.214 4.546 4.320 0.020 0.000 0.263 90 K C -0.402 176.217 176.600 0.031 0.000 0.975 90 K CA -1.369 54.940 56.287 0.037 0.000 0.895 90 K CB 1.582 34.102 32.500 0.034 0.000 1.060 90 K HN -0.100 8.193 8.250 0.072 0.000 0.448 91 S N 2.844 118.548 115.700 0.006 0.000 2.681 91 S HA -0.013 4.472 4.470 0.025 0.000 0.270 91 S C -0.846 173.759 174.600 0.008 0.000 1.209 91 S CA 0.394 58.597 58.200 0.005 0.000 0.988 91 S CB 0.690 63.874 63.200 -0.026 0.000 1.006 91 S HN 0.079 8.382 8.310 -0.012 0.000 0.558 92 T N -0.488 114.072 114.554 0.011 0.000 3.578 92 T HA 0.094 4.447 4.350 0.006 0.000 0.329 92 T C -1.062 173.643 174.700 0.009 0.000 0.913 92 T CA 0.940 63.045 62.100 0.010 0.000 1.029 92 T CB 0.860 69.737 68.868 0.015 0.000 1.045 92 T HN 0.166 8.414 8.240 0.014 0.000 0.460 93 G N 4.849 113.651 108.800 0.004 0.000 2.288 93 G HA2 -0.272 3.690 3.960 0.002 0.000 0.205 93 G HA3 -0.272 3.693 3.960 0.007 0.000 0.205 93 G C 0.273 175.174 174.900 0.001 0.000 1.071 93 G CA -0.489 44.613 45.100 0.004 0.000 0.788 93 G HN 0.171 8.462 8.290 0.001 0.000 0.491 94 G N -1.993 106.805 108.800 -0.004 0.000 2.160 94 G HA2 -0.450 3.502 3.960 -0.014 0.000 0.251 94 G HA3 -0.450 3.507 3.960 -0.006 0.000 0.251 94 G C -0.369 174.525 174.900 -0.010 0.000 1.008 94 G CA -0.486 44.609 45.100 -0.009 0.000 0.724 94 G HN 0.017 8.304 8.290 -0.006 0.000 0.514 95 A N -0.027 122.789 122.820 -0.008 0.000 2.272 95 A HA 0.333 4.657 4.320 0.007 0.000 0.275 95 A C -2.432 175.128 177.584 -0.040 0.000 1.096 95 A CA -2.080 49.955 52.037 -0.003 0.000 0.822 95 A CB 0.498 19.508 19.000 0.016 0.000 1.088 95 A HN -0.283 7.832 8.150 -0.006 0.031 0.495 96 P HA 0.232 4.529 4.420 -0.206 0.000 0.294 96 P C -1.178 175.934 177.300 -0.313 0.000 1.294 96 P CA -0.594 62.391 63.100 -0.190 0.000 0.827 96 P CB 0.959 32.583 31.700 -0.126 0.000 0.992 97 T N -1.226 113.046 114.554 -0.469 0.000 2.897 97 T HA 0.253 4.600 4.350 -0.153 -0.089 0.278 97 T C -1.327 172.856 174.700 -0.863 0.000 0.981 97 T CA -1.896 59.974 62.100 -0.384 0.000 0.973 97 T CB 2.018 70.773 68.868 -0.189 0.000 1.092 97 T HN -0.094 7.885 8.240 -0.435 0.000 0.543 98 F N -3.098 116.877 119.950 0.041 0.000 2.745 98 F HA 0.098 4.650 4.527 0.040 0.000 0.316 98 F C -1.915 173.918 175.800 0.055 0.000 1.155 98 F CA -0.225 57.801 58.000 0.044 0.000 0.937 98 F CB 4.421 43.445 39.000 0.040 0.000 1.361 98 F HN 0.009 8.340 8.300 0.051 0.000 0.472 99 N N -1.871 117.003 118.700 0.291 0.000 2.329 99 N HA 0.286 5.125 4.740 0.164 0.000 0.282 99 N C -2.322 173.281 175.510 0.156 0.000 1.198 99 N CA -0.514 52.642 53.050 0.176 0.000 0.790 99 N CB 3.289 41.853 38.487 0.128 0.000 1.579 99 N HN -0.169 8.419 8.380 0.347 0.000 0.475 100 V N -0.279 119.720 119.914 0.141 0.000 2.760 100 V HA 0.638 4.993 4.120 0.130 -0.157 0.309 100 V C -1.341 174.817 176.094 0.106 0.000 1.077 100 V CA -2.026 60.365 62.300 0.152 0.000 0.910 100 V CB 3.306 35.282 31.823 0.255 0.000 1.008 100 V HN 0.057 8.323 8.190 0.127 0.000 0.424 101 T N 6.956 121.563 114.554 0.089 0.000 2.797 101 T HA 0.521 5.075 4.350 0.037 -0.182 0.279 101 T C -1.555 173.181 174.700 0.060 0.000 0.991 101 T CA -0.959 61.172 62.100 0.052 0.000 0.979 101 T CB 1.561 70.449 68.868 0.033 0.000 0.943 101 T HN 0.474 8.772 8.240 0.096 0.000 0.444 102 V N 8.546 128.480 119.914 0.033 0.000 2.407 102 V HA 0.259 4.488 4.120 0.032 -0.090 0.291 102 V C -1.113 174.982 176.094 0.000 0.000 1.018 102 V CA -1.787 60.522 62.300 0.016 0.000 0.842 102 V CB 2.547 34.365 31.823 -0.009 0.000 0.996 102 V HN 0.697 8.898 8.190 0.019 0.000 0.426 103 T N 5.546 120.104 114.554 0.006 0.000 2.952 103 T HA 1.041 5.742 4.350 0.072 -0.308 0.286 103 T C -1.017 173.663 174.700 -0.032 0.000 1.024 103 T CA -3.167 58.960 62.100 0.045 0.000 1.029 103 T CB 2.510 71.448 68.868 0.115 0.000 1.094 103 T HN 0.274 8.431 8.240 0.003 0.085 0.515 104 K N 1.219 121.615 120.400 -0.008 0.000 2.498 104 K HA 0.283 4.453 4.320 -0.250 0.000 0.254 104 K C -1.053 175.430 176.600 -0.194 0.000 0.933 104 K CA -1.026 55.165 56.287 -0.161 0.000 0.806 104 K CB 3.174 35.562 32.500 -0.186 0.000 1.301 104 K HN -0.258 8.078 8.250 0.143 0.000 0.432 105 T N 1.836 116.258 114.554 -0.221 0.000 2.861 105 T HA 0.284 4.404 4.350 -0.382 0.000 0.265 105 T C 0.045 174.696 174.700 -0.082 0.000 1.104 105 T CA -1.377 60.596 62.100 -0.210 0.000 0.987 105 T CB 1.853 70.657 68.868 -0.107 0.000 2.051 105 T HN 0.063 8.159 8.240 -0.241 0.000 0.570 106 D N -1.356 119.048 120.400 0.006 0.000 2.346 106 D HA 0.040 4.727 4.640 0.080 0.000 0.206 106 D C 0.054 176.453 176.300 0.165 0.000 1.001 106 D CA 1.198 55.247 54.000 0.081 0.000 0.871 106 D CB 1.206 42.047 40.800 0.069 0.000 0.943 106 D HN -0.173 8.204 8.370 0.012 0.000 0.518 107 K N -3.752 116.762 120.400 0.191 0.000 2.554 107 K HA 0.268 4.710 4.320 0.203 0.000 0.211 107 K C -1.465 175.214 176.600 0.131 0.000 1.226 107 K CA -0.592 55.818 56.287 0.205 0.000 1.025 107 K CB 2.751 35.371 32.500 0.201 0.000 1.021 107 K HN -0.566 7.779 8.250 0.159 0.000 0.600 108 T N -3.833 110.741 114.554 0.032 0.000 2.907 108 T HA 0.349 4.457 4.350 -0.403 0.000 0.290 108 T C -2.005 172.402 174.700 -0.487 0.000 1.066 108 T CA -2.292 59.659 62.100 -0.248 0.000 1.012 108 T CB 3.386 72.177 68.868 -0.128 0.000 1.184 108 T HN -0.399 7.864 8.240 0.038 0.000 0.522 109 L N 1.915 122.839 121.223 -0.498 0.000 2.462 109 L HA 0.341 4.324 4.340 -0.594 0.000 0.255 109 L C -1.951 174.740 176.870 -0.298 0.000 1.076 109 L CA -0.602 53.922 54.840 -0.527 0.000 0.920 109 L CB 1.464 43.188 42.059 -0.558 0.000 1.214 109 L HN -0.008 7.963 8.230 -0.430 0.000 0.472 110 V N 6.172 125.952 119.914 -0.223 0.000 2.649 110 V HA 0.057 4.205 4.120 -0.150 -0.118 0.292 110 V C -1.211 174.844 176.094 -0.065 0.000 1.055 110 V CA -0.213 62.005 62.300 -0.137 0.000 1.023 110 V CB 1.222 32.977 31.823 -0.113 0.000 0.992 110 V HN 0.057 8.111 8.190 -0.226 0.000 0.480 111 L N 3.497 124.725 121.223 0.008 0.000 2.333 111 L HA 0.356 4.738 4.340 0.070 0.000 0.263 111 L C -1.555 175.401 176.870 0.144 0.000 1.014 111 L CA -1.496 53.409 54.840 0.110 0.000 0.820 111 L CB 3.354 45.542 42.059 0.215 0.000 1.352 111 L HN -0.121 8.019 8.230 0.008 0.094 0.421 112 L N 2.264 123.583 121.223 0.160 0.000 2.471 112 L HA 0.433 4.797 4.340 0.040 0.000 0.263 112 L C -2.608 174.298 176.870 0.059 0.000 0.985 112 L CA -0.739 54.149 54.840 0.080 0.000 0.868 112 L CB 3.078 45.178 42.059 0.068 0.000 1.203 112 L HN 0.601 8.944 8.230 0.188 0.000 0.429 113 M N 6.228 125.760 119.600 -0.113 0.000 2.367 113 M HA 0.255 4.733 4.480 -0.003 0.000 0.339 113 M C -1.353 174.853 176.300 -0.156 0.000 1.177 113 M CA -0.762 54.405 55.300 -0.222 0.000 1.068 113 M CB 2.837 34.918 32.600 -0.865 0.000 1.602 113 M HN 0.010 8.092 8.290 -0.199 0.089 0.457 114 G N 2.597 111.353 108.800 -0.072 0.000 2.750 114 G HA2 0.288 4.232 3.960 -0.093 0.000 0.298 114 G HA3 0.288 4.245 3.960 -0.004 0.000 0.298 114 G C -3.394 171.513 174.900 0.012 0.000 1.412 114 G CA 0.352 45.426 45.100 -0.043 0.000 1.078 114 G HN 0.152 8.433 8.290 -0.016 0.000 0.573 115 K N 1.319 121.690 120.400 -0.048 0.000 2.651 115 K HA 0.286 4.791 4.320 0.307 0.000 0.259 115 K C -1.973 174.670 176.600 0.071 0.000 1.017 115 K CA -0.273 56.045 56.287 0.053 0.000 0.897 115 K CB 2.787 34.938 32.500 -0.582 0.000 1.262 115 K HN -0.355 7.840 8.250 -0.091 0.000 0.460 116 E N 5.000 125.321 120.200 0.202 0.000 2.376 116 E HA 0.044 4.517 4.350 0.205 0.000 0.236 116 E C 0.279 177.043 176.600 0.274 0.000 0.962 116 E CA -1.508 55.015 56.400 0.206 0.000 0.768 116 E CB -0.020 29.745 29.700 0.108 0.000 1.236 116 E HN 0.341 8.901 8.360 0.233 -0.060 0.431 117 G N 2.761 111.790 108.800 0.382 0.000 2.230 117 G HA2 -0.460 3.399 3.960 -0.167 0.000 0.270 117 G HA3 -0.460 3.518 3.960 0.031 0.000 0.270 117 G C -0.799 174.137 174.900 0.059 0.000 0.987 117 G CA 0.940 46.067 45.100 0.045 0.000 0.664 117 G HN 0.347 9.090 8.290 0.756 0.000 0.539 118 V N -1.708 118.326 119.914 0.199 0.000 2.963 118 V HA -0.397 3.819 4.120 0.160 0.000 0.282 118 V C 0.033 176.228 176.094 0.167 0.000 1.426 118 V CA 1.436 63.845 62.300 0.182 0.000 1.447 118 V CB 0.197 32.150 31.823 0.217 0.000 0.849 118 V HN -0.454 7.894 8.190 0.303 0.024 0.500 119 H N 9.650 128.747 119.070 0.044 0.000 2.307 119 H HA -0.240 4.323 4.556 0.012 0.000 0.303 119 H C -0.085 175.261 175.328 0.030 0.000 1.073 119 H CA 1.491 57.554 56.048 0.025 0.000 1.338 119 H CB 0.765 30.541 29.762 0.024 0.000 1.389 119 H HN 0.289 8.714 8.280 0.241 0.000 0.503 120 G N -5.425 103.435 108.800 0.100 0.000 2.145 120 G HA2 -0.163 3.822 3.960 0.043 0.000 0.145 120 G HA3 -0.163 3.807 3.960 0.017 0.000 0.145 120 G C -1.142 173.689 174.900 -0.115 0.000 1.017 120 G CA -0.230 44.872 45.100 0.003 0.000 0.682 120 G HN -0.206 8.163 8.290 0.131 0.000 0.504 121 G N -1.991 106.702 108.800 -0.179 0.000 2.780 121 G HA2 0.134 4.001 3.960 -0.155 0.000 0.198 121 G HA3 0.134 3.920 3.960 -0.290 0.000 0.198 121 G C 0.651 175.519 174.900 -0.054 0.000 1.067 121 G CA -0.275 44.716 45.100 -0.182 0.000 0.765 121 G HN 0.023 8.236 8.290 -0.127 0.000 0.581 122 L N -0.479 120.737 121.223 -0.012 0.000 2.313 122 L HA -0.229 4.131 4.340 0.034 0.000 0.214 122 L C 1.736 178.631 176.870 0.042 0.000 1.119 122 L CA 2.329 57.187 54.840 0.031 0.000 0.809 122 L CB -0.469 41.620 42.059 0.049 0.000 0.933 122 L HN -0.231 7.992 8.230 -0.012 0.000 0.449 123 I N -2.235 118.357 120.570 0.036 0.000 2.480 123 I HA -0.384 3.816 4.170 0.050 0.000 0.251 123 I C 1.134 177.279 176.117 0.047 0.000 1.124 123 I CA 3.174 64.501 61.300 0.045 0.000 1.444 123 I CB -0.439 37.590 38.000 0.048 0.000 1.098 123 I HN -0.310 7.881 8.210 0.025 0.035 0.428 124 N N -1.378 117.335 118.700 0.022 0.000 2.289 124 N HA -0.329 4.411 4.740 -0.000 0.000 0.184 124 N C 1.814 177.364 175.510 0.066 0.000 1.016 124 N CA 3.108 56.163 53.050 0.007 0.000 0.872 124 N CB -0.494 37.968 38.487 -0.041 0.000 0.973 124 N HN 0.213 8.518 8.380 0.004 0.078 0.433 125 K N -0.571 119.882 120.400 0.088 0.000 2.137 125 K HA -0.117 4.346 4.320 0.239 0.000 0.202 125 K C 2.104 178.800 176.600 0.160 0.000 1.052 125 K CA 2.596 58.974 56.287 0.151 0.000 0.961 125 K CB -0.280 32.278 32.500 0.097 0.000 0.741 125 K HN -0.463 7.746 8.250 0.055 0.074 0.452 126 K N -0.741 119.729 120.400 0.116 0.000 2.432 126 K HA -0.136 4.255 4.320 0.118 0.000 0.196 126 K C 2.293 178.975 176.600 0.135 0.000 1.038 126 K CA 2.421 58.776 56.287 0.114 0.000 0.986 126 K CB 0.032 32.580 32.500 0.080 0.000 0.782 126 K HN -0.394 7.819 8.250 0.091 0.091 0.485 127 C N -0.437 118.946 119.300 0.138 0.000 2.527 127 C HA -0.140 4.392 4.460 0.120 0.000 0.280 127 C C 0.852 175.970 174.990 0.214 0.000 1.353 127 C CA 0.913 60.012 59.018 0.134 0.000 1.749 127 C CB -0.407 27.385 27.740 0.087 0.000 2.088 127 C HN 0.026 8.285 8.230 0.131 0.049 0.508 128 Y N 1.025 121.374 120.300 0.082 0.000 2.274 128 Y HA -0.293 4.345 4.550 0.147 0.000 0.290 128 Y C 1.669 177.637 175.900 0.114 0.000 1.145 128 Y CA 1.915 60.079 58.100 0.107 0.000 1.203 128 Y CB -0.209 38.294 38.460 0.072 0.000 0.984 128 Y HN -0.596 7.858 8.280 0.290 0.000 0.533 129 E N -2.844 117.504 120.200 0.246 0.000 2.122 129 E HA -0.202 4.217 4.350 0.114 0.000 0.190 129 E C 1.906 178.624 176.600 0.196 0.000 0.977 129 E CA 1.420 57.919 56.400 0.165 0.000 0.820 129 E CB 0.154 29.940 29.700 0.144 0.000 0.770 129 E HN -0.671 7.732 8.360 0.249 0.106 0.462 130 M N -0.027 119.691 119.600 0.197 0.000 2.108 130 M HA -0.337 4.339 4.480 0.326 0.000 0.261 130 M C 1.822 178.125 176.300 0.005 0.000 1.066 130 M CA 3.674 59.074 55.300 0.167 0.000 1.107 130 M CB 0.281 32.964 32.600 0.138 0.000 1.356 130 M HN -0.541 7.787 8.290 0.192 0.077 0.406 131 A N -3.116 119.744 122.820 0.066 0.000 2.119 131 A HA -0.191 4.095 4.320 -0.056 0.000 0.216 131 A C 1.567 179.177 177.584 0.042 0.000 1.152 131 A CA 2.297 54.350 52.037 0.027 0.000 0.708 131 A CB -0.692 18.366 19.000 0.096 0.000 0.805 131 A HN 0.065 8.291 8.150 0.136 0.006 0.460 132 S N -0.662 115.102 115.700 0.105 0.000 2.399 132 S HA -0.321 4.194 4.470 0.075 0.000 0.231 132 S C 2.089 176.726 174.600 0.063 0.000 1.022 132 S CA 3.778 62.028 58.200 0.082 0.000 0.983 132 S CB -0.443 62.804 63.200 0.078 0.000 0.803 132 S HN -0.508 7.708 8.310 0.141 0.179 0.480 133 H N 3.059 122.083 119.070 -0.077 0.000 2.372 133 H HA -0.105 4.438 4.556 -0.021 0.000 0.301 133 H C 1.894 177.184 175.328 -0.063 0.000 1.065 133 H CA 3.153 59.129 56.048 -0.120 0.000 1.364 133 H CB 0.229 29.700 29.762 -0.485 0.000 1.406 133 H HN -0.684 7.617 8.280 0.060 0.015 0.521 134 L N -2.318 118.867 121.223 -0.064 0.000 2.456 134 L HA -0.323 4.132 4.340 0.192 0.000 0.224 134 L C 1.825 178.652 176.870 -0.071 0.000 1.148 134 L CA 2.807 57.665 54.840 0.031 0.000 0.825 134 L CB -0.598 41.475 42.059 0.023 0.000 0.937 134 L HN -0.632 7.483 8.230 -0.080 0.068 0.450 135 R N -2.447 117.980 120.500 -0.121 0.000 2.112 135 R HA -0.095 4.153 4.340 -0.153 0.000 0.216 135 R C 2.714 178.926 176.300 -0.146 0.000 1.080 135 R CA 1.526 57.543 56.100 -0.138 0.000 0.996 135 R CB -0.456 29.775 30.300 -0.115 0.000 0.902 135 R HN -0.076 7.954 8.270 -0.098 0.182 0.449 136 R N -0.718 119.676 120.500 -0.177 0.000 2.313 136 R HA -0.039 4.215 4.340 -0.142 0.000 0.199 136 R C 1.232 177.313 176.300 -0.365 0.000 0.958 136 R CA 1.913 57.890 56.100 -0.206 0.000 1.047 136 R CB -0.623 29.598 30.300 -0.132 0.000 0.955 136 R HN -0.369 7.702 8.270 -0.165 0.100 0.481 137 S N -1.849 113.576 115.700 -0.459 0.000 2.496 137 S HA -0.090 3.950 4.470 -0.717 0.000 0.224 137 S C 0.208 174.396 174.600 -0.686 0.000 0.996 137 S CA 0.564 58.355 58.200 -0.681 0.000 0.927 137 S CB 0.602 63.449 63.200 -0.589 0.000 0.774 137 S HN -0.250 7.732 8.310 -0.352 0.117 0.524 138 Q N -3.826 115.764 119.800 -0.349 0.000 2.489 138 Q HA -0.451 3.824 4.340 -0.108 0.000 0.259 138 Q C -1.771 174.198 176.000 -0.050 0.000 0.934 138 Q CA 1.438 57.130 55.803 -0.186 0.000 1.131 138 Q CB -1.586 27.046 28.738 -0.177 0.000 1.472 138 Q HN -0.595 7.372 8.270 -0.265 0.143 0.560 139 Y N 0.000 120.338 120.300 0.063 0.000 2.660 139 Y HA 0.000 4.634 4.550 0.141 0.000 0.201 139 Y CA 0.000 58.186 58.100 0.144 0.000 1.940 139 Y CB 0.000 38.646 38.460 0.311 0.000 1.050 139 Y HN 0.000 8.189 8.280 -0.086 0.040 0.758