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 2e5o_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGWCL SVHQPWASLL VRGIKRVEGR SWYTPHRGRL WIAATAKKPS DATA SEQUENCE PQEVSELQAT YRLLRGKDVE FPNDYPSGCL LGCVDLIDCL SQKQFKEQFP DATA SEQUENCE DISQESDSPF VFICKNPQEM VVKFPIKGNP KIWKLDSKIH QGAKKGLMKQ DATA SEQUENCE NKAV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 0.358 116.062 115.700 0.007 0.000 2.570 2 S HA 0.250 4.728 4.470 0.014 0.000 0.270 2 S C -1.484 173.130 174.600 0.023 0.000 1.149 2 S CA -0.106 58.103 58.200 0.015 0.000 0.837 2 S CB 1.348 64.560 63.200 0.020 0.000 1.124 2 S HN -0.301 8.012 8.310 0.005 0.000 0.465 3 S N 0.951 116.673 115.700 0.036 0.000 2.550 3 S HA 0.139 4.644 4.470 0.059 0.000 0.270 3 S C -0.470 174.191 174.600 0.102 0.000 1.145 3 S CA 0.326 58.561 58.200 0.059 0.000 0.852 3 S CB 1.815 65.037 63.200 0.037 0.000 1.119 3 S HN 0.167 8.499 8.310 0.036 0.000 0.465 4 G N 1.768 110.667 108.800 0.166 0.000 2.367 4 G HA2 0.036 4.084 3.960 0.147 0.000 0.282 4 G HA3 0.036 4.177 3.960 0.301 0.000 0.282 4 G C 0.252 175.311 174.900 0.266 0.000 1.140 4 G CA -0.068 45.165 45.100 0.222 0.000 1.088 4 G HN 0.291 8.682 8.290 0.168 0.000 0.431 5 S N 6.943 122.740 115.700 0.161 0.000 2.930 5 S HA -0.011 4.568 4.470 0.182 0.000 0.257 5 S C -0.496 174.184 174.600 0.133 0.000 1.208 5 S CA -0.400 57.891 58.200 0.151 0.000 1.233 5 S CB -0.735 62.520 63.200 0.093 0.000 0.900 5 S HN 0.271 8.651 8.310 0.116 0.000 0.472 6 S N 1.914 117.685 115.700 0.118 0.000 2.616 6 S HA 0.069 4.458 4.470 -0.135 0.000 0.277 6 S C -0.054 174.452 174.600 -0.157 0.000 1.234 6 S CA 0.320 58.428 58.200 -0.154 0.000 1.028 6 S CB 1.670 64.611 63.200 -0.432 0.000 0.988 6 S HN -0.578 7.763 8.310 0.256 0.123 0.522 7 G N 2.673 111.275 108.800 -0.330 0.000 2.588 7 G HA2 0.011 4.137 3.960 0.277 0.000 0.297 7 G HA3 0.011 4.053 3.960 0.137 0.000 0.297 7 G C -1.509 173.348 174.900 -0.073 0.000 0.874 7 G CA -0.633 44.477 45.100 0.017 0.000 1.607 7 G HN 0.331 8.215 8.290 -0.677 0.000 0.486 8 W N 3.127 124.451 121.300 0.039 0.000 2.183 8 W HA 0.067 4.614 4.660 -0.188 0.000 0.348 8 W C -1.349 175.134 176.519 -0.059 0.000 1.257 8 W CA -0.220 57.047 57.345 -0.130 0.000 1.324 8 W CB 1.787 31.048 29.460 -0.332 0.000 1.144 8 W HN -0.251 8.174 8.180 0.410 0.000 0.622 9 C N -0.034 119.246 119.300 -0.033 0.000 2.535 9 C HA 0.738 5.447 4.460 0.118 -0.179 0.319 9 C C -2.378 172.494 174.990 -0.197 0.000 1.171 9 C CA -1.586 57.349 59.018 -0.138 0.000 1.394 9 C CB 2.480 29.968 27.740 -0.421 0.000 1.990 9 C HN 0.256 8.422 8.230 -0.106 0.000 0.466 10 L N 8.048 129.309 121.223 0.064 0.000 2.316 10 L HA 0.457 4.982 4.340 0.309 0.000 0.280 10 L C -1.979 175.049 176.870 0.264 0.000 1.006 10 L CA -1.077 53.898 54.840 0.225 0.000 0.836 10 L CB 3.494 45.703 42.059 0.249 0.000 1.221 10 L HN 0.970 9.166 8.230 0.103 0.096 0.418 11 S N 5.354 121.288 115.700 0.389 0.000 2.579 11 S HA 0.229 5.048 4.470 0.259 -0.193 0.275 11 S C -0.704 173.973 174.600 0.129 0.000 1.345 11 S CA 0.475 58.842 58.200 0.279 0.000 1.031 11 S CB 0.624 64.002 63.200 0.297 0.000 0.892 11 S HN 0.477 9.140 8.310 0.588 0.000 0.529 12 V N 1.610 121.568 119.914 0.074 0.000 3.040 12 V HA 0.128 4.222 4.120 -0.043 0.000 0.312 12 V C -1.684 174.425 176.094 0.025 0.000 1.115 12 V CA -1.773 60.543 62.300 0.027 0.000 0.998 12 V CB 4.137 36.025 31.823 0.108 0.000 1.042 12 V HN 0.893 9.149 8.190 0.110 0.000 0.433 13 H N 2.701 121.880 119.070 0.182 0.000 2.652 13 H HA 0.452 5.125 4.556 0.194 0.000 0.298 13 H C 0.658 176.210 175.328 0.374 0.000 1.076 13 H CA -1.109 55.078 56.048 0.232 0.000 1.360 13 H CB -0.016 29.858 29.762 0.187 0.000 1.421 13 H HN 0.582 8.933 8.280 0.117 0.000 0.464 14 Q N 6.089 126.132 119.800 0.405 0.000 2.524 14 Q HA -0.053 4.639 4.340 0.349 -0.143 0.246 14 Q C -0.899 175.194 176.000 0.154 0.000 1.063 14 Q CA -0.572 55.414 55.803 0.305 0.000 0.945 14 Q CB -0.018 28.880 28.738 0.266 0.000 1.292 14 Q HN 0.288 8.772 8.270 0.357 0.000 0.518 15 P HA -0.087 4.411 4.420 0.130 0.000 0.219 15 P C 1.338 178.760 177.300 0.202 0.000 1.150 15 P CA 2.199 65.236 63.100 -0.105 0.000 0.814 15 P CB 0.159 31.503 31.700 -0.593 0.000 0.787 16 W N -3.273 118.111 121.300 0.140 0.000 2.244 16 W HA -0.543 4.155 4.660 0.063 0.000 0.336 16 W C 1.473 178.053 176.519 0.101 0.000 1.352 16 W CA 3.282 60.689 57.345 0.104 0.000 1.343 16 W CB -1.615 27.904 29.460 0.098 0.000 1.111 16 W HN -0.051 7.922 8.180 -0.310 0.021 0.481 17 A N -2.879 120.167 122.820 0.378 0.000 1.882 17 A HA -0.559 3.885 4.320 0.206 0.000 0.220 17 A C 2.325 180.015 177.584 0.175 0.000 1.253 17 A CA 3.198 55.381 52.037 0.243 0.000 0.664 17 A CB -1.101 18.038 19.000 0.231 0.000 0.838 17 A HN -0.552 7.762 8.150 0.455 0.109 0.460 18 S N -1.340 114.471 115.700 0.186 0.000 2.368 18 S HA -0.270 4.215 4.470 0.026 0.000 0.225 18 S C 2.186 176.813 174.600 0.045 0.000 1.030 18 S CA 3.764 62.000 58.200 0.061 0.000 0.999 18 S CB -0.171 62.967 63.200 -0.104 0.000 0.844 18 S HN -0.386 8.093 8.310 0.282 0.000 0.459 19 L N 0.959 122.244 121.223 0.103 0.000 2.129 19 L HA -0.407 3.924 4.340 -0.015 0.000 0.212 19 L C 1.935 178.788 176.870 -0.029 0.000 1.087 19 L CA 3.180 58.025 54.840 0.009 0.000 0.757 19 L CB -0.638 41.391 42.059 -0.051 0.000 0.896 19 L HN -0.421 7.866 8.230 0.198 0.062 0.434 20 L N -1.515 119.727 121.223 0.032 0.000 1.973 20 L HA -0.259 4.305 4.340 0.004 -0.223 0.208 20 L C 2.466 179.334 176.870 -0.003 0.000 1.073 20 L CA 3.633 58.486 54.840 0.021 0.000 0.746 20 L CB -0.049 42.044 42.059 0.057 0.000 0.891 20 L HN 0.050 8.198 8.230 0.086 0.134 0.433 21 V N -6.696 113.222 119.914 0.007 0.000 2.867 21 V HA -0.478 3.636 4.120 -0.011 0.000 0.260 21 V C 1.398 177.474 176.094 -0.031 0.000 1.099 21 V CA 2.681 64.977 62.300 -0.007 0.000 1.122 21 V CB -0.183 31.646 31.823 0.010 0.000 0.708 21 V HN -1.051 7.156 8.190 0.029 0.000 0.490 22 R N -2.412 118.061 120.500 -0.046 0.000 2.093 22 R HA -0.142 4.157 4.340 -0.068 0.000 0.224 22 R C 1.182 177.430 176.300 -0.087 0.000 1.101 22 R CA 0.617 56.672 56.100 -0.074 0.000 0.979 22 R CB 0.682 30.926 30.300 -0.093 0.000 0.877 22 R HN 0.085 8.174 8.270 -0.035 0.160 0.441 23 G N -3.087 105.662 108.800 -0.086 0.000 2.155 23 G HA2 -0.163 3.763 3.960 -0.056 0.000 0.130 23 G HA3 -0.163 3.748 3.960 -0.082 0.000 0.130 23 G C -0.941 173.895 174.900 -0.106 0.000 1.027 23 G CA -0.057 44.994 45.100 -0.081 0.000 0.705 23 G HN -0.281 7.874 8.290 -0.077 0.088 0.496 24 I N -1.244 119.235 120.570 -0.150 0.000 3.300 24 I HA 0.020 4.095 4.170 -0.158 0.000 0.279 24 I C -1.154 174.841 176.117 -0.203 0.000 1.172 24 I CA 0.660 61.828 61.300 -0.220 0.000 1.431 24 I CB 1.177 38.951 38.000 -0.377 0.000 1.240 24 I HN 0.416 8.543 8.210 -0.140 0.000 0.453 25 K N 0.780 121.083 120.400 -0.162 0.000 2.266 25 K HA 0.213 4.548 4.320 0.026 0.000 0.274 25 K C -0.502 176.115 176.600 0.027 0.000 1.090 25 K CA -1.321 54.946 56.287 -0.033 0.000 0.925 25 K CB -0.140 32.381 32.500 0.034 0.000 1.225 25 K HN -0.381 7.664 8.250 -0.140 0.120 0.458 26 R N 5.109 125.649 120.500 0.068 0.000 2.426 26 R HA 0.040 4.389 4.340 0.016 0.000 0.263 26 R C -1.486 174.825 176.300 0.018 0.000 0.961 26 R CA 0.163 56.288 56.100 0.042 0.000 1.086 26 R CB -0.270 30.068 30.300 0.062 0.000 1.186 26 R HN 0.351 8.695 8.270 0.124 0.000 0.537 27 V N -8.608 111.314 119.914 0.014 0.000 3.012 27 V HA 0.664 4.877 4.120 -0.134 -0.174 0.307 27 V C -1.872 174.130 176.094 -0.153 0.000 1.166 27 V CA -2.728 59.513 62.300 -0.098 0.000 0.974 27 V CB 3.636 35.389 31.823 -0.116 0.000 1.040 27 V HN -0.708 7.419 8.190 0.052 0.094 0.428 28 E N 2.047 122.082 120.200 -0.275 0.000 2.212 28 E HA 0.351 4.539 4.350 -0.270 0.000 0.268 28 E C -1.207 174.993 176.600 -0.666 0.000 0.902 28 E CA -2.066 54.115 56.400 -0.365 0.000 0.779 28 E CB 4.210 33.751 29.700 -0.264 0.000 1.172 28 E HN 0.328 8.398 8.360 -0.293 0.115 0.409 29 G N 0.918 109.351 108.800 -0.611 0.000 2.335 29 G HA2 0.353 3.871 3.960 -0.737 0.000 0.316 29 G HA3 0.353 4.001 3.960 -0.520 0.000 0.316 29 G C -1.359 173.091 174.900 -0.750 0.000 1.129 29 G CA -0.528 44.173 45.100 -0.665 0.000 0.899 29 G HN 0.223 8.228 8.290 -0.475 0.000 0.448 30 R N 2.604 122.542 120.500 -0.937 0.000 2.668 30 R HA 0.371 4.359 4.340 -0.587 0.000 0.272 30 R C -0.935 175.018 176.300 -0.578 0.000 1.019 30 R CA -1.846 53.688 56.100 -0.942 0.000 0.894 30 R CB 3.950 33.138 30.300 -1.854 0.000 1.228 30 R HN -0.507 7.207 8.270 -0.926 0.000 0.460 31 S N 3.105 118.660 115.700 -0.241 0.000 2.803 31 S HA 0.055 4.483 4.470 -0.070 0.000 0.228 31 S C -1.080 173.724 174.600 0.341 0.000 0.953 31 S CA 1.409 59.637 58.200 0.047 0.000 0.983 31 S CB -0.270 63.019 63.200 0.147 0.000 0.784 31 S HN 0.382 8.618 8.310 -0.124 0.000 0.498 32 W N -3.705 117.799 121.300 0.339 0.000 3.047 32 W HA 0.197 5.190 4.660 0.555 0.000 0.341 32 W C -2.772 174.125 176.519 0.630 0.000 1.225 32 W CA -2.214 55.423 57.345 0.488 0.000 1.150 32 W CB 1.031 30.659 29.460 0.279 0.000 1.470 32 W HN -1.021 6.783 8.180 -0.416 0.126 0.578 33 Y N 0.122 120.633 120.300 0.352 0.000 2.387 33 Y HA 0.169 4.595 4.550 -0.207 0.000 0.336 33 Y C -0.623 175.219 175.900 -0.096 0.000 1.067 33 Y CA -0.400 57.544 58.100 -0.260 0.000 1.114 33 Y CB 2.700 40.558 38.460 -1.003 0.000 1.208 33 Y HN -0.232 8.409 8.280 0.601 0.000 0.458 34 T N 7.894 122.199 114.554 -0.416 0.000 2.930 34 T HA 0.506 4.870 4.350 0.024 0.000 0.313 34 T C -1.435 173.110 174.700 -0.258 0.000 1.019 34 T CA -4.309 57.636 62.100 -0.260 0.000 1.004 34 T CB 1.019 69.626 68.868 -0.435 0.000 0.987 34 T HN 0.301 7.809 8.240 -1.221 0.000 0.456 35 P HA 0.004 4.525 4.420 0.169 0.000 0.239 35 P C -1.158 176.106 177.300 -0.061 0.000 1.184 35 P CA 0.262 63.399 63.100 0.062 0.000 0.760 35 P CB -0.356 31.369 31.700 0.043 0.000 0.884 36 H N 2.755 121.695 119.070 -0.216 0.000 3.138 36 H HA -0.226 4.222 4.556 -0.179 0.000 0.275 36 H C -1.167 174.055 175.328 -0.175 0.000 0.997 36 H CA 0.671 56.585 56.048 -0.223 0.000 1.460 36 H CB -0.095 29.470 29.762 -0.329 0.000 1.524 36 H HN -0.739 7.382 8.280 -0.076 0.114 0.532 37 R N 6.520 126.698 120.500 -0.538 0.000 2.393 37 R HA 0.330 4.586 4.340 -0.373 -0.139 0.315 37 R C -1.059 174.956 176.300 -0.474 0.000 0.952 37 R CA -1.373 54.474 56.100 -0.421 0.000 0.842 37 R CB 0.699 30.877 30.300 -0.203 0.000 1.163 37 R HN -0.113 7.911 8.270 -0.410 0.000 0.450 38 G N 4.057 112.621 108.800 -0.394 0.000 2.350 38 G HA2 -0.078 3.792 3.960 -0.149 0.000 0.085 38 G HA3 -0.078 3.743 3.960 -0.232 0.000 0.085 38 G C -2.439 172.387 174.900 -0.123 0.000 1.159 38 G CA 0.109 45.070 45.100 -0.230 0.000 1.146 38 G HN 0.095 8.186 8.290 -0.331 0.000 0.449 39 R N 2.928 123.411 120.500 -0.028 0.000 2.368 39 R HA 0.116 4.396 4.340 -0.099 0.000 0.302 39 R C -2.571 173.806 176.300 0.127 0.000 1.002 39 R CA -0.316 55.763 56.100 -0.034 0.000 0.929 39 R CB 1.205 31.436 30.300 -0.115 0.000 1.073 39 R HN 0.042 8.310 8.270 -0.003 0.000 0.464 40 L N 5.354 126.561 121.223 -0.028 0.000 2.491 40 L HA 0.402 4.965 4.340 0.113 -0.155 0.267 40 L C -2.054 174.769 176.870 -0.078 0.000 0.971 40 L CA -0.611 54.251 54.840 0.037 0.000 0.857 40 L CB 3.489 45.620 42.059 0.120 0.000 1.226 40 L HN -0.213 7.925 8.230 -0.153 0.000 0.408 41 W N 6.719 128.042 121.300 0.037 0.000 2.253 41 W HA 0.048 4.817 4.660 0.029 -0.091 0.322 41 W C -1.063 175.457 176.519 0.001 0.000 1.342 41 W CA 0.079 57.431 57.345 0.011 0.000 1.218 41 W CB 0.507 29.959 29.460 -0.014 0.000 1.205 41 W HN 1.073 9.304 8.180 0.240 0.093 0.551 42 I N 3.708 124.417 120.570 0.232 0.000 2.336 42 I HA 0.508 4.982 4.170 0.161 -0.208 0.292 42 I C -1.184 175.033 176.117 0.167 0.000 0.991 42 I CA -3.240 58.160 61.300 0.165 0.000 1.227 42 I CB 0.698 38.765 38.000 0.113 0.000 1.366 42 I HN 0.575 8.796 8.210 0.239 0.132 0.466 43 A N 6.776 129.701 122.820 0.175 0.000 2.374 43 A HA 0.492 4.970 4.320 0.130 -0.080 0.317 43 A C -2.394 175.288 177.584 0.164 0.000 1.094 43 A CA -2.159 49.981 52.037 0.172 0.000 0.765 43 A CB 3.795 22.941 19.000 0.243 0.000 1.268 43 A HN -0.090 8.173 8.150 0.189 0.000 0.438 44 A N 3.179 126.082 122.820 0.138 0.000 2.347 44 A HA 0.609 5.147 4.320 0.152 -0.127 0.287 44 A C 0.145 177.812 177.584 0.138 0.000 1.199 44 A CA -1.818 50.304 52.037 0.141 0.000 0.851 44 A CB 0.411 19.491 19.000 0.133 0.000 1.118 44 A HN 0.306 8.525 8.150 0.115 0.000 0.525 45 T N 3.350 117.978 114.554 0.123 0.000 2.595 45 T HA -0.179 4.224 4.350 0.089 0.000 0.339 45 T C 1.358 176.136 174.700 0.129 0.000 1.059 45 T CA -0.174 61.988 62.100 0.102 0.000 1.035 45 T CB 0.692 69.584 68.868 0.040 0.000 1.003 45 T HN 0.271 8.579 8.240 0.114 0.000 0.540 46 A N -1.719 121.169 122.820 0.114 0.000 2.167 46 A HA -0.149 4.224 4.320 0.089 0.000 0.214 46 A C -0.060 177.594 177.584 0.117 0.000 1.151 46 A CA 1.363 53.459 52.037 0.099 0.000 0.735 46 A CB -0.276 18.765 19.000 0.067 0.000 0.802 46 A HN 0.254 8.465 8.150 0.101 0.000 0.467 47 K N -1.340 119.163 120.400 0.172 0.000 2.295 47 K HA -0.081 4.303 4.320 0.107 0.000 0.270 47 K C -1.103 175.578 176.600 0.136 0.000 1.011 47 K CA -0.004 56.378 56.287 0.158 0.000 0.953 47 K CB 0.651 33.280 32.500 0.215 0.000 0.956 47 K HN -0.475 7.848 8.250 0.221 0.060 0.477 48 K N 3.567 124.017 120.400 0.083 0.000 2.185 48 K HA 0.444 4.815 4.320 0.085 0.000 0.269 48 K C -1.801 174.810 176.600 0.018 0.000 0.987 48 K CA -3.240 53.082 56.287 0.059 0.000 0.865 48 K CB -0.436 32.087 32.500 0.039 0.000 1.090 48 K HN -0.008 8.279 8.250 0.063 0.000 0.450 49 P HA 0.022 4.384 4.420 -0.096 0.000 0.271 49 P C -0.622 176.581 177.300 -0.162 0.000 1.226 49 P CA -0.333 62.678 63.100 -0.148 0.000 0.765 49 P CB 0.026 31.497 31.700 -0.381 0.000 0.835 50 S N 4.551 120.171 115.700 -0.134 0.000 2.593 50 S HA 0.189 4.608 4.470 -0.086 0.000 0.269 50 S C 0.397 174.904 174.600 -0.156 0.000 1.334 50 S CA -1.665 56.468 58.200 -0.112 0.000 1.015 50 S CB -0.058 63.097 63.200 -0.074 0.000 0.912 50 S HN -0.108 8.134 8.310 -0.114 0.000 0.541 51 P HA -0.054 4.276 4.420 -0.149 0.000 0.234 51 P C 0.447 177.674 177.300 -0.122 0.000 1.167 51 P CA 1.656 64.682 63.100 -0.122 0.000 0.763 51 P CB 0.395 32.047 31.700 -0.081 0.000 0.835 52 Q N -1.667 118.067 119.800 -0.111 0.000 2.259 52 Q HA -0.031 4.257 4.340 -0.087 0.000 0.201 52 Q C 2.320 178.247 176.000 -0.122 0.000 0.938 52 Q CA 3.076 58.823 55.803 -0.095 0.000 0.872 52 Q CB -0.392 28.309 28.738 -0.060 0.000 0.971 52 Q HN 0.318 8.439 8.270 -0.106 0.086 0.494 53 E N 0.710 120.814 120.200 -0.161 0.000 2.107 53 E HA -0.248 4.006 4.350 -0.160 0.000 0.191 53 E C 2.280 178.682 176.600 -0.331 0.000 0.982 53 E CA 3.684 59.943 56.400 -0.235 0.000 0.809 53 E CB -0.497 29.026 29.700 -0.295 0.000 0.756 53 E HN -0.324 7.945 8.360 -0.152 0.000 0.459 54 V N -0.570 119.133 119.914 -0.352 0.000 2.270 54 V HA -0.388 3.463 4.120 -0.449 0.000 0.245 54 V C 1.793 177.705 176.094 -0.303 0.000 1.043 54 V CA 4.055 66.121 62.300 -0.389 0.000 1.014 54 V CB -0.885 30.677 31.823 -0.435 0.000 0.645 54 V HN -0.359 7.640 8.190 -0.318 0.000 0.447 55 S N -1.095 114.465 115.700 -0.234 0.000 2.370 55 S HA -0.324 4.007 4.470 -0.231 0.000 0.226 55 S C 2.314 176.821 174.600 -0.154 0.000 1.033 55 S CA 3.582 61.667 58.200 -0.192 0.000 1.011 55 S CB -0.385 62.734 63.200 -0.135 0.000 0.852 55 S HN -0.504 7.677 8.310 -0.216 0.000 0.457 56 E N 1.444 121.569 120.200 -0.125 0.000 2.015 56 E HA -0.302 4.013 4.350 -0.058 0.000 0.191 56 E C 2.467 179.037 176.600 -0.050 0.000 0.991 56 E CA 3.097 59.452 56.400 -0.075 0.000 0.802 56 E CB 0.096 29.762 29.700 -0.057 0.000 0.759 56 E HN -0.541 7.736 8.360 -0.139 0.000 0.447 57 L N -0.779 120.403 121.223 -0.070 0.000 2.081 57 L HA -0.453 3.948 4.340 0.101 0.000 0.212 57 L C 2.268 179.249 176.870 0.185 0.000 1.080 57 L CA 3.201 58.076 54.840 0.059 0.000 0.754 57 L CB -0.444 41.566 42.059 -0.081 0.000 0.893 57 L HN 0.381 8.410 8.230 -0.141 0.117 0.433 58 Q N -1.815 117.952 119.800 -0.055 0.000 2.061 58 Q HA -0.483 3.842 4.340 -0.024 0.000 0.204 58 Q C 2.541 178.618 176.000 0.127 0.000 0.984 58 Q CA 3.494 59.167 55.803 -0.217 0.000 0.846 58 Q CB -0.395 27.849 28.738 -0.825 0.000 0.902 58 Q HN 0.428 8.473 8.270 -0.179 0.118 0.421 59 A N -1.709 121.131 122.820 0.034 0.000 1.970 59 A HA -0.113 4.270 4.320 0.104 0.000 0.216 59 A C 1.965 179.606 177.584 0.095 0.000 1.170 59 A CA 2.659 54.738 52.037 0.070 0.000 0.645 59 A CB -0.747 18.260 19.000 0.012 0.000 0.816 59 A HN -0.592 7.454 8.150 -0.040 0.080 0.447 60 T N 2.343 116.942 114.554 0.075 0.000 2.674 60 T HA -0.427 3.923 4.350 -0.000 0.000 0.265 60 T C 2.269 176.981 174.700 0.020 0.000 1.039 60 T CA 5.188 67.295 62.100 0.013 0.000 1.150 60 T CB 0.185 69.019 68.868 -0.056 0.000 0.864 60 T HN 0.091 8.187 8.240 0.066 0.184 0.427 61 Y N -0.470 119.911 120.300 0.135 0.000 2.242 61 Y HA -0.299 4.324 4.550 0.121 0.000 0.291 61 Y C 1.816 177.790 175.900 0.124 0.000 1.137 61 Y CA 3.935 62.120 58.100 0.143 0.000 1.181 61 Y CB -0.419 38.149 38.460 0.180 0.000 0.989 61 Y HN 0.372 8.747 8.280 0.342 0.110 0.527 62 R N -1.643 119.047 120.500 0.317 0.000 2.139 62 R HA -0.315 4.261 4.340 0.194 -0.120 0.243 62 R C 2.080 178.458 176.300 0.131 0.000 1.145 62 R CA 3.350 59.581 56.100 0.218 0.000 0.976 62 R CB -0.247 30.190 30.300 0.229 0.000 0.866 62 R HN -0.476 8.005 8.270 0.375 0.014 0.449 63 L N -4.659 116.627 121.223 0.105 0.000 2.529 63 L HA -0.114 4.261 4.340 0.059 0.000 0.223 63 L C 0.869 177.772 176.870 0.054 0.000 1.113 63 L CA 1.057 55.935 54.840 0.063 0.000 0.861 63 L CB 0.119 42.202 42.059 0.040 0.000 1.012 63 L HN -0.707 7.569 8.230 0.114 0.022 0.461 64 L N -3.532 117.735 121.223 0.073 0.000 2.354 64 L HA -0.125 4.238 4.340 0.039 0.000 0.212 64 L C 1.132 178.062 176.870 0.100 0.000 1.091 64 L CA 1.732 56.613 54.840 0.068 0.000 0.828 64 L CB 0.589 42.673 42.059 0.042 0.000 0.973 64 L HN -0.181 7.904 8.230 0.104 0.207 0.461 65 R N -4.979 115.594 120.500 0.121 0.000 2.412 65 R HA 0.237 4.627 4.340 0.083 0.000 0.212 65 R C 0.229 176.564 176.300 0.058 0.000 0.878 65 R CA -0.419 55.736 56.100 0.093 0.000 1.022 65 R CB 2.218 32.578 30.300 0.101 0.000 1.265 65 R HN 0.295 8.649 8.270 0.141 0.000 0.620 66 G N -0.537 108.302 108.800 0.065 0.000 2.760 66 G HA2 -0.049 3.917 3.960 0.048 0.000 0.540 66 G HA3 -0.049 3.930 3.960 0.032 0.000 0.540 66 G C -0.537 174.395 174.900 0.053 0.000 1.476 66 G CA -0.572 44.557 45.100 0.047 0.000 0.949 66 G HN -0.583 7.655 8.290 0.090 0.106 0.633 67 K N -0.081 120.358 120.400 0.064 0.000 2.366 67 K HA -0.381 4.012 4.320 0.123 0.000 0.202 67 K C -0.295 176.345 176.600 0.066 0.000 1.045 67 K CA 1.954 58.292 56.287 0.084 0.000 0.934 67 K CB -0.241 32.301 32.500 0.070 0.000 0.746 67 K HN -0.066 8.219 8.250 0.057 0.000 0.470 68 D N -2.156 118.263 120.400 0.032 0.000 2.323 68 D HA -0.056 4.597 4.640 0.021 0.000 0.239 68 D C 0.498 176.777 176.300 -0.035 0.000 1.129 68 D CA 0.285 54.290 54.000 0.009 0.000 0.865 68 D CB -0.892 39.911 40.800 0.005 0.000 0.913 68 D HN -0.306 8.011 8.370 0.030 0.070 0.517 69 V N -3.215 116.658 119.914 -0.068 0.000 3.766 69 V HA -0.127 3.893 4.120 -0.168 0.000 0.286 69 V C -1.062 174.830 176.094 -0.336 0.000 1.055 69 V CA -0.181 61.989 62.300 -0.217 0.000 1.060 69 V CB 0.625 32.261 31.823 -0.312 0.000 1.210 69 V HN -0.389 7.597 8.190 -0.013 0.197 0.457 70 E N -0.992 118.888 120.200 -0.532 0.000 2.249 70 E HA 0.152 4.348 4.350 -0.258 0.000 0.263 70 E C -1.730 174.386 176.600 -0.808 0.000 0.950 70 E CA -0.885 55.247 56.400 -0.447 0.000 0.827 70 E CB 2.233 31.788 29.700 -0.241 0.000 1.220 70 E HN -0.120 7.910 8.360 -0.550 0.000 0.411 71 F N -1.065 118.872 119.950 -0.021 0.000 2.622 71 F HA 0.192 4.704 4.527 -0.025 0.000 0.318 71 F C -2.270 173.496 175.800 -0.056 0.000 1.135 71 F CA -2.356 55.632 58.000 -0.019 0.000 1.015 71 F CB 1.730 40.743 39.000 0.021 0.000 1.275 71 F HN -0.015 8.270 8.300 -0.025 0.000 0.457 72 P HA 0.267 4.637 4.420 -0.084 0.000 0.272 72 P C -1.120 176.141 177.300 -0.065 0.000 1.240 72 P CA -0.479 62.552 63.100 -0.115 0.000 0.791 72 P CB 0.999 32.455 31.700 -0.406 0.000 0.978 73 N N -2.200 116.457 118.700 -0.072 0.000 2.376 73 N HA -0.196 4.557 4.740 0.022 0.000 0.177 73 N C -0.768 174.739 175.510 -0.004 0.000 1.024 73 N CA 1.246 54.286 53.050 -0.015 0.000 0.893 73 N CB 0.195 38.675 38.487 -0.012 0.000 0.980 73 N HN 0.274 8.598 8.380 -0.094 0.000 0.439 74 D N -0.966 119.382 120.400 -0.087 0.000 2.664 74 D HA 0.077 4.811 4.640 0.155 0.000 0.292 74 D C -1.963 174.231 176.300 -0.175 0.000 1.214 74 D CA -0.463 53.538 54.000 0.001 0.000 0.932 74 D CB 3.122 43.933 40.800 0.018 0.000 1.420 74 D HN -0.654 7.609 8.370 -0.178 0.000 0.471 75 Y N -1.733 118.573 120.300 0.010 0.000 2.488 75 Y HA 0.205 4.769 4.550 0.023 0.000 0.330 75 Y C -1.713 174.203 175.900 0.026 0.000 1.013 75 Y CA -2.604 55.507 58.100 0.019 0.000 1.304 75 Y CB 1.185 39.652 38.460 0.013 0.000 1.098 75 Y HN 0.102 8.539 8.280 0.261 0.000 0.498 76 P HA 0.060 4.527 4.420 0.077 0.000 0.275 76 P C -1.877 175.486 177.300 0.106 0.000 1.270 76 P CA -0.666 62.483 63.100 0.081 0.000 0.791 76 P CB 0.741 32.462 31.700 0.035 0.000 1.089 77 S N -1.376 114.376 115.700 0.087 0.000 2.546 77 S HA 0.007 4.654 4.470 0.113 -0.109 0.272 77 S C 0.368 175.017 174.600 0.081 0.000 1.140 77 S CA -0.938 57.319 58.200 0.096 0.000 0.920 77 S CB 2.842 66.100 63.200 0.095 0.000 1.083 77 S HN -0.208 8.143 8.310 0.070 0.000 0.476 78 G N 3.282 112.136 108.800 0.091 0.000 2.256 78 G HA2 -0.369 3.694 3.960 0.096 0.000 0.272 78 G HA3 -0.369 3.634 3.960 0.071 0.000 0.272 78 G C -0.858 174.098 174.900 0.092 0.000 1.076 78 G CA 0.786 45.938 45.100 0.087 0.000 0.882 78 G HN 0.728 8.888 8.290 0.104 0.193 0.497 79 C N -1.678 117.677 119.300 0.092 0.000 3.171 79 C HA 0.649 5.388 4.460 0.085 -0.228 0.336 79 C C -1.725 173.286 174.990 0.034 0.000 1.198 79 C CA -0.690 58.363 59.018 0.059 0.000 1.319 79 C CB 3.552 31.301 27.740 0.016 0.000 1.682 79 C HN -0.708 7.583 8.230 0.101 0.000 0.497 80 L N 2.550 123.747 121.223 -0.043 0.000 2.369 80 L HA 0.026 4.388 4.340 0.036 0.000 0.279 80 L C -0.855 175.926 176.870 -0.148 0.000 1.108 80 L CA 0.371 55.160 54.840 -0.085 0.000 0.852 80 L CB 0.358 42.307 42.059 -0.184 0.000 1.169 80 L HN -0.064 8.126 8.230 -0.066 0.000 0.452 81 L N 4.423 125.632 121.223 -0.022 0.000 2.051 81 L HA -0.016 4.282 4.340 -0.070 0.000 0.202 81 L C 0.724 177.605 176.870 0.018 0.000 1.097 81 L CA 1.767 56.595 54.840 -0.021 0.000 0.762 81 L CB 0.512 42.582 42.059 0.019 0.000 0.913 81 L HN -0.159 8.097 8.230 0.043 0.000 0.447 82 G N -6.118 102.743 108.800 0.101 0.000 3.039 82 G HA2 0.604 4.694 3.960 0.217 0.000 0.202 82 G HA3 0.604 4.815 3.960 0.084 -0.200 0.202 82 G C -2.452 172.587 174.900 0.233 0.000 1.151 82 G CA -0.323 44.874 45.100 0.162 0.000 0.836 82 G HN -0.391 7.962 8.290 0.105 0.000 0.598 83 C N -2.470 116.847 119.300 0.029 0.000 3.239 83 C HA 0.719 5.339 4.460 -0.047 -0.188 0.317 83 C C -2.150 172.741 174.990 -0.165 0.000 1.310 83 C CA -1.553 57.362 59.018 -0.171 0.000 1.371 83 C CB 4.173 31.431 27.740 -0.804 0.000 1.714 83 C HN 0.367 8.594 8.230 -0.004 0.000 0.473 84 V N -4.610 115.215 119.914 -0.150 0.000 2.808 84 V HA 0.575 4.714 4.120 -0.103 -0.081 0.308 84 V C -2.235 173.802 176.094 -0.094 0.000 1.099 84 V CA -2.259 59.982 62.300 -0.097 0.000 0.920 84 V CB 3.284 35.084 31.823 -0.038 0.000 1.014 84 V HN 0.783 8.766 8.190 -0.156 0.114 0.425 85 D N 4.863 125.210 120.400 -0.088 0.000 2.338 85 D HA 0.159 4.936 4.640 -0.084 -0.188 0.255 85 D C -0.541 175.726 176.300 -0.055 0.000 1.237 85 D CA 0.476 54.430 54.000 -0.076 0.000 0.883 85 D CB 0.961 41.717 40.800 -0.074 0.000 1.087 85 D HN 0.478 8.797 8.370 -0.085 0.000 0.485 86 L N 8.550 129.744 121.223 -0.049 0.000 2.515 86 L HA 0.104 4.595 4.340 -0.048 -0.179 0.281 86 L C 0.481 177.295 176.870 -0.093 0.000 1.131 86 L CA -0.126 54.679 54.840 -0.060 0.000 0.905 86 L CB -0.051 41.990 42.059 -0.031 0.000 1.246 86 L HN 0.225 8.434 8.230 -0.035 0.000 0.463 87 I N 2.848 123.377 120.570 -0.068 0.000 2.233 87 I HA -0.065 4.076 4.170 -0.049 0.000 0.243 87 I C -0.068 176.019 176.117 -0.050 0.000 1.093 87 I CA 1.015 62.287 61.300 -0.046 0.000 1.380 87 I CB 0.159 38.157 38.000 -0.003 0.000 1.067 87 I HN 0.051 8.225 8.210 -0.061 0.000 0.413 88 D N -4.367 115.991 120.400 -0.071 0.000 2.671 88 D HA 0.153 4.742 4.640 -0.086 0.000 0.273 88 D C -2.718 173.500 176.300 -0.137 0.000 1.264 88 D CA -0.017 53.940 54.000 -0.071 0.000 0.788 88 D CB 4.189 45.003 40.800 0.023 0.000 1.324 88 D HN -0.745 7.573 8.370 -0.088 0.000 0.424 89 C N 2.911 122.097 119.300 -0.190 0.000 2.437 89 C HA 0.606 5.132 4.460 -0.158 -0.161 0.307 89 C C -1.302 173.597 174.990 -0.152 0.000 1.093 89 C CA -1.759 57.080 59.018 -0.298 0.000 1.463 89 C CB -0.231 27.012 27.740 -0.829 0.000 1.926 89 C HN 0.568 8.718 8.230 -0.133 0.000 0.420 90 L N 6.470 127.707 121.223 0.024 0.000 2.448 90 L HA 0.285 4.782 4.340 0.263 0.000 0.258 90 L C -0.531 176.501 176.870 0.270 0.000 1.104 90 L CA -0.744 54.223 54.840 0.211 0.000 0.800 90 L CB 2.135 44.389 42.059 0.325 0.000 1.241 90 L HN -0.101 8.109 8.230 -0.033 0.000 0.472 91 S N -2.722 113.196 115.700 0.362 0.000 2.718 91 S HA 0.544 5.341 4.470 0.285 -0.156 0.300 91 S C 1.656 176.384 174.600 0.213 0.000 1.117 91 S CA -1.603 56.779 58.200 0.304 0.000 1.002 91 S CB 2.613 66.014 63.200 0.336 0.000 1.092 91 S HN -0.202 8.319 8.310 0.352 0.000 0.542 92 Q N 0.882 120.733 119.800 0.084 0.000 2.325 92 Q HA -0.407 4.048 4.340 0.192 0.000 0.211 92 Q C 1.539 177.620 176.000 0.134 0.000 0.988 92 Q CA 3.432 59.300 55.803 0.109 0.000 0.887 92 Q CB -0.565 28.176 28.738 0.005 0.000 0.915 92 Q HN 0.488 8.646 8.270 -0.035 0.091 0.440 93 K N -1.484 118.993 120.400 0.128 0.000 2.102 93 K HA -0.084 4.285 4.320 0.081 0.000 0.206 93 K C 1.538 178.224 176.600 0.143 0.000 1.031 93 K CA 1.958 58.311 56.287 0.110 0.000 0.962 93 K CB 0.143 32.698 32.500 0.091 0.000 0.811 93 K HN -0.078 8.182 8.250 0.128 0.067 0.453 94 Q N -0.296 119.619 119.800 0.191 0.000 2.050 94 Q HA -0.327 4.109 4.340 0.159 0.000 0.202 94 Q C 2.504 178.677 176.000 0.287 0.000 0.980 94 Q CA 2.926 58.857 55.803 0.214 0.000 0.840 94 Q CB -0.028 28.855 28.738 0.241 0.000 0.898 94 Q HN -0.672 7.719 8.270 0.201 0.000 0.424 95 F N 0.605 120.653 119.950 0.162 0.000 2.045 95 F HA -0.476 4.183 4.527 0.220 0.000 0.297 95 F C 1.020 176.950 175.800 0.217 0.000 1.114 95 F CA 3.771 61.874 58.000 0.172 0.000 1.207 95 F CB -0.206 38.833 39.000 0.066 0.000 0.964 95 F HN 0.542 9.059 8.300 0.414 0.032 0.486 96 K N -3.155 117.208 120.400 -0.062 0.000 2.057 96 K HA -0.292 3.962 4.320 -0.411 -0.181 0.206 96 K C 1.752 178.307 176.600 -0.075 0.000 1.050 96 K CA 2.066 58.242 56.287 -0.185 0.000 0.935 96 K CB -0.448 32.008 32.500 -0.072 0.000 0.715 96 K HN -0.444 7.895 8.250 0.148 0.000 0.439 97 E N -0.320 119.885 120.200 0.008 0.000 2.048 97 E HA -0.285 4.057 4.350 -0.014 0.000 0.202 97 E C 1.768 178.347 176.600 -0.036 0.000 1.021 97 E CA 2.392 58.794 56.400 0.003 0.000 0.825 97 E CB 0.173 29.898 29.700 0.042 0.000 0.756 97 E HN -0.222 8.114 8.360 0.054 0.056 0.454 98 Q N -3.197 116.599 119.800 -0.006 0.000 2.062 98 Q HA -0.143 4.077 4.340 -0.200 0.000 0.196 98 Q C 1.408 177.166 176.000 -0.403 0.000 0.967 98 Q CA 2.098 57.791 55.803 -0.183 0.000 0.832 98 Q CB 1.304 29.969 28.738 -0.122 0.000 0.899 98 Q HN -0.055 8.274 8.270 0.098 0.000 0.442 99 F N -2.536 117.326 119.950 -0.146 0.000 2.434 99 F HA 0.454 4.897 4.527 -0.139 0.000 0.316 99 F C -1.338 174.228 175.800 -0.390 0.000 1.222 99 F CA -2.526 55.330 58.000 -0.240 0.000 1.207 99 F CB -0.595 38.258 39.000 -0.245 0.000 1.466 99 F HN -0.061 8.289 8.300 0.251 0.101 0.545 100 P HA -0.163 4.175 4.420 -0.179 -0.026 0.230 100 P C -0.029 177.201 177.300 -0.116 0.000 1.158 100 P CA 1.360 64.374 63.100 -0.143 0.000 0.769 100 P CB 0.245 31.887 31.700 -0.096 0.000 0.807 101 D N -3.770 116.583 120.400 -0.079 0.000 2.277 101 D HA -0.095 4.526 4.640 -0.032 0.000 0.208 101 D C -0.098 176.187 176.300 -0.024 0.000 0.962 101 D CA 2.106 56.087 54.000 -0.031 0.000 0.865 101 D CB 0.415 41.221 40.800 0.009 0.000 0.939 101 D HN 0.291 8.556 8.370 -0.068 0.064 0.510 102 I N -9.231 111.287 120.570 -0.087 0.000 3.817 102 I HA 0.484 4.682 4.170 0.046 0.000 0.325 102 I C 0.362 176.363 176.117 -0.193 0.000 1.550 102 I CA -1.599 59.684 61.300 -0.028 0.000 1.100 102 I CB 0.938 39.032 38.000 0.157 0.000 1.216 102 I HN -0.777 7.186 8.210 -0.165 0.147 0.481 103 S N 0.750 116.259 115.700 -0.318 0.000 2.442 103 S HA -0.376 3.716 4.470 -0.629 0.000 0.236 103 S C 0.929 175.566 174.600 0.061 0.000 1.007 103 S CA 3.229 61.270 58.200 -0.265 0.000 0.965 103 S CB 0.764 63.854 63.200 -0.183 0.000 0.773 103 S HN -0.566 7.439 8.310 -0.239 0.162 0.504 104 Q N -2.651 117.176 119.800 0.045 0.000 2.297 104 Q HA -0.089 4.284 4.340 0.056 0.000 0.203 104 Q C 0.963 177.014 176.000 0.084 0.000 0.931 104 Q CA 0.800 56.634 55.803 0.052 0.000 0.885 104 Q CB -0.827 27.912 28.738 0.000 0.000 0.991 104 Q HN -0.083 8.145 8.270 -0.001 0.041 0.498 105 E N -1.005 119.272 120.200 0.129 0.000 2.147 105 E HA -0.290 4.090 4.350 0.051 0.000 0.199 105 E C 0.012 176.704 176.600 0.153 0.000 1.005 105 E CA 2.145 58.646 56.400 0.168 0.000 0.810 105 E CB 0.030 29.915 29.700 0.308 0.000 0.736 105 E HN -0.057 8.279 8.360 0.125 0.098 0.460 106 S N -4.975 110.821 115.700 0.159 0.000 2.566 106 S HA 0.140 4.526 4.470 -0.139 0.000 0.298 106 S C -1.566 173.014 174.600 -0.033 0.000 1.083 106 S CA -0.997 57.172 58.200 -0.051 0.000 0.978 106 S CB 1.797 64.827 63.200 -0.283 0.000 1.073 106 S HN -0.843 7.654 8.310 0.346 0.020 0.491 107 D N 0.877 121.195 120.400 -0.137 0.000 2.482 107 D HA 0.036 4.650 4.640 -0.043 0.000 0.251 107 D C 0.218 176.429 176.300 -0.149 0.000 1.073 107 D CA -0.454 53.484 54.000 -0.104 0.000 0.892 107 D CB 1.449 42.187 40.800 -0.104 0.000 1.202 107 D HN 0.159 8.397 8.370 -0.220 0.000 0.496 108 S N 0.534 116.095 115.700 -0.232 0.000 2.553 108 S HA -0.127 4.214 4.470 -0.215 0.000 0.271 108 S C -0.829 173.619 174.600 -0.253 0.000 1.362 108 S CA 0.619 58.660 58.200 -0.264 0.000 1.010 108 S CB 0.530 63.500 63.200 -0.384 0.000 0.865 108 S HN -0.325 7.821 8.310 -0.273 0.000 0.543 109 P HA -0.057 4.186 4.420 -0.295 0.000 0.217 109 P C -1.265 175.760 177.300 -0.459 0.000 1.151 109 P CA 1.710 64.573 63.100 -0.396 0.000 0.828 109 P CB 0.754 32.142 31.700 -0.520 0.000 0.788 110 F N -1.972 117.880 119.950 -0.163 0.000 2.366 110 F HA 0.385 4.999 4.527 -0.061 -0.123 0.366 110 F C -0.910 174.629 175.800 -0.436 0.000 1.096 110 F CA -1.679 56.233 58.000 -0.147 0.000 1.060 110 F CB 0.799 39.822 39.000 0.039 0.000 1.282 110 F HN -0.558 7.585 8.300 -0.263 0.000 0.450 111 V N 4.219 123.972 119.914 -0.268 0.000 2.498 111 V HA 0.299 4.141 4.120 -0.804 -0.205 0.279 111 V C -0.620 175.314 176.094 -0.266 0.000 1.048 111 V CA -0.784 61.142 62.300 -0.623 0.000 0.967 111 V CB 0.449 31.515 31.823 -1.262 0.000 0.988 111 V HN 0.865 8.896 8.190 -0.129 0.082 0.473 112 F N 6.474 126.132 119.950 -0.486 0.000 2.350 112 F HA 0.227 4.515 4.527 -0.399 0.000 0.365 112 F C -0.124 175.477 175.800 -0.331 0.000 1.122 112 F CA -3.526 54.238 58.000 -0.393 0.000 1.139 112 F CB -0.758 38.032 39.000 -0.349 0.000 1.220 112 F HN 0.776 8.548 8.300 -0.685 0.117 0.499 113 I N 2.967 123.455 120.570 -0.138 0.000 2.517 113 I HA -0.087 4.094 4.170 -0.195 -0.128 0.285 113 I C -0.402 175.656 176.117 -0.098 0.000 1.106 113 I CA 0.629 61.820 61.300 -0.182 0.000 1.402 113 I CB -1.006 36.808 38.000 -0.311 0.000 1.399 113 I HN 0.825 8.860 8.210 -0.142 0.089 0.535 114 C N 8.349 127.609 119.300 -0.067 0.000 2.707 114 C HA 0.763 5.395 4.460 -0.042 -0.196 0.313 114 C C -1.193 173.781 174.990 -0.027 0.000 1.209 114 C CA -1.941 57.054 59.018 -0.038 0.000 1.635 114 C CB 3.975 31.703 27.740 -0.020 0.000 2.206 114 C HN 0.241 8.428 8.230 -0.072 0.000 0.485 115 K N -0.122 120.261 120.400 -0.027 0.000 2.430 115 K HA 0.257 4.572 4.320 -0.008 0.000 0.268 115 K C -1.537 175.044 176.600 -0.032 0.000 1.043 115 K CA -1.748 54.529 56.287 -0.017 0.000 0.899 115 K CB 3.744 36.242 32.500 -0.002 0.000 1.472 115 K HN 0.456 8.566 8.250 -0.036 0.118 0.451 116 N N -1.875 116.809 118.700 -0.027 0.000 2.727 116 N HA -0.272 4.451 4.740 -0.030 0.000 0.251 116 N C -2.481 172.998 175.510 -0.051 0.000 1.040 116 N CA 0.333 53.360 53.050 -0.038 0.000 0.712 116 N CB -1.837 36.621 38.487 -0.048 0.000 0.912 116 N HN 0.314 8.685 8.380 -0.014 0.000 0.545 117 P HA 0.035 4.575 4.420 -0.047 -0.148 0.270 117 P C -0.955 176.321 177.300 -0.040 0.000 1.242 117 P CA 0.015 63.090 63.100 -0.041 0.000 0.768 117 P CB 0.255 31.935 31.700 -0.033 0.000 0.820 118 Q N 2.164 121.939 119.800 -0.042 0.000 2.323 118 Q HA 0.421 4.747 4.340 -0.024 0.000 0.271 118 Q C -1.887 174.113 176.000 -0.001 0.000 1.048 118 Q CA -1.836 53.952 55.803 -0.025 0.000 0.792 118 Q CB 3.398 32.119 28.738 -0.029 0.000 1.280 118 Q HN -0.023 8.215 8.270 -0.054 0.000 0.441 119 E N 4.776 124.976 120.200 -0.000 0.000 2.146 119 E HA 0.168 4.530 4.350 0.019 0.000 0.282 119 E C -0.942 175.670 176.600 0.019 0.000 0.989 119 E CA -1.183 55.220 56.400 0.006 0.000 0.799 119 E CB 1.774 31.461 29.700 -0.022 0.000 1.088 119 E HN 0.173 8.620 8.360 -0.010 -0.093 0.397 120 M N 4.687 124.310 119.600 0.038 0.000 2.252 120 M HA -0.342 4.299 4.480 0.077 -0.114 0.333 120 M C 0.382 176.673 176.300 -0.016 0.000 1.111 120 M CA 2.108 57.429 55.300 0.035 0.000 1.140 120 M CB 0.494 33.098 32.600 0.006 0.000 1.538 120 M HN 0.195 8.414 8.290 0.051 0.102 0.448 121 V N 1.128 121.045 119.914 0.005 0.000 2.453 121 V HA -0.221 3.893 4.120 -0.011 0.000 0.247 121 V C 0.116 176.197 176.094 -0.021 0.000 1.048 121 V CA 2.217 64.515 62.300 -0.003 0.000 1.049 121 V CB 0.369 32.204 31.823 0.019 0.000 0.672 121 V HN -0.259 7.952 8.190 0.035 0.000 0.457 122 V N -1.141 118.756 119.914 -0.028 0.000 2.495 122 V HA 0.126 4.229 4.120 -0.028 0.000 0.298 122 V C -1.746 174.167 176.094 -0.301 0.000 1.031 122 V CA -1.409 60.868 62.300 -0.038 0.000 0.871 122 V CB 1.557 33.454 31.823 0.124 0.000 0.988 122 V HN -0.627 7.558 8.190 -0.008 0.000 0.432 123 K N 6.058 126.292 120.400 -0.278 0.000 2.123 123 K HA 0.346 4.274 4.320 -0.871 -0.131 0.259 123 K C -1.333 175.088 176.600 -0.297 0.000 0.960 123 K CA -2.113 53.883 56.287 -0.484 0.000 0.872 123 K CB 1.358 33.730 32.500 -0.212 0.000 1.079 123 K HN 0.106 8.285 8.250 -0.117 0.000 0.440 124 F N -1.087 118.862 119.950 -0.001 0.000 2.508 124 F HA 0.353 4.878 4.527 -0.005 0.000 0.325 124 F C -1.847 173.968 175.800 0.025 0.000 1.090 124 F CA -4.574 53.424 58.000 -0.003 0.000 0.945 124 F CB 0.469 39.449 39.000 -0.034 0.000 1.156 124 F HN -0.155 7.721 8.300 -0.707 0.000 0.463 125 P HA 0.091 4.714 4.420 0.107 -0.139 0.264 125 P C -1.364 176.023 177.300 0.145 0.000 1.537 125 P CA -0.310 62.869 63.100 0.131 0.000 1.189 125 P CB -1.469 30.288 31.700 0.095 0.000 1.687 126 I N -2.619 118.054 120.570 0.171 0.000 3.002 126 I HA 0.378 4.655 4.170 0.178 0.000 0.310 126 I C -2.217 174.000 176.117 0.166 0.000 1.087 126 I CA -2.503 58.927 61.300 0.217 0.000 1.017 126 I CB 2.859 41.079 38.000 0.367 0.000 1.226 126 I HN -0.482 7.824 8.210 0.159 0.000 0.443 127 K N 0.032 120.480 120.400 0.079 0.000 2.182 127 K HA 0.275 4.589 4.320 -0.010 0.000 0.262 127 K C 0.267 176.712 176.600 -0.259 0.000 0.957 127 K CA -1.452 54.779 56.287 -0.093 0.000 0.842 127 K CB 1.413 33.797 32.500 -0.194 0.000 1.099 127 K HN -0.034 8.268 8.250 0.086 0.000 0.438 128 G N 0.596 109.337 108.800 -0.098 0.000 2.522 128 G HA2 0.102 4.227 3.960 0.276 0.000 0.304 128 G HA3 0.102 4.128 3.960 0.111 0.000 0.304 128 G C -1.943 172.794 174.900 -0.273 0.000 1.210 128 G CA -0.978 44.112 45.100 -0.016 0.000 0.960 128 G HN 0.205 8.473 8.290 -0.037 0.000 0.497 129 N N -3.292 115.336 118.700 -0.119 0.000 2.484 129 N HA 0.292 4.942 4.740 -0.150 0.000 0.269 129 N C -1.919 173.633 175.510 0.069 0.000 1.237 129 N CA -1.633 51.328 53.050 -0.149 0.000 0.838 129 N CB 2.736 40.983 38.487 -0.401 0.000 1.593 129 N HN -0.214 8.279 8.380 0.188 0.000 0.485 130 P HA -0.062 4.481 4.420 0.206 0.000 0.239 130 P C -1.812 175.624 177.300 0.227 0.000 1.184 130 P CA 0.962 64.162 63.100 0.167 0.000 0.760 130 P CB 0.653 32.426 31.700 0.120 0.000 0.884 131 K N -4.043 116.400 120.400 0.072 0.000 2.213 131 K HA 0.207 4.127 4.320 -0.666 0.000 0.254 131 K C -1.153 175.539 176.600 0.154 0.000 1.062 131 K CA -2.075 54.055 56.287 -0.262 0.000 0.884 131 K CB 2.832 35.017 32.500 -0.525 0.000 1.437 131 K HN -0.646 7.547 8.250 0.085 0.109 0.464 132 I N 0.561 121.126 120.570 -0.008 0.000 2.395 132 I HA -0.137 4.233 4.170 0.333 0.000 0.289 132 I C -0.188 176.169 176.117 0.401 0.000 1.023 132 I CA -0.046 61.374 61.300 0.200 0.000 1.350 132 I CB 0.735 38.681 38.000 -0.090 0.000 1.409 132 I HN 0.054 8.016 8.210 -0.413 0.000 0.507 133 W N 5.398 126.872 121.300 0.290 0.000 3.097 133 W HA 0.393 5.276 4.660 0.372 0.000 0.335 133 W C -2.104 174.586 176.519 0.285 0.000 1.114 133 W CA -2.432 55.095 57.345 0.304 0.000 1.231 133 W CB 0.983 30.520 29.460 0.128 0.000 1.388 133 W HN -0.161 8.109 8.180 0.150 0.000 0.485 134 K N 4.016 124.472 120.400 0.094 0.000 2.472 134 K HA -0.245 3.499 4.320 -0.960 0.000 0.280 134 K C 0.194 176.594 176.600 -0.334 0.000 1.028 134 K CA 0.316 56.264 56.287 -0.566 0.000 1.045 134 K CB 0.202 32.260 32.500 -0.735 0.000 0.902 134 K HN 0.137 8.577 8.250 0.318 0.000 0.478 135 L N 5.682 126.619 121.223 -0.476 0.000 2.461 135 L HA -0.159 3.926 4.340 -0.426 0.000 0.259 135 L C 0.014 176.757 176.870 -0.212 0.000 1.248 135 L CA 0.447 55.059 54.840 -0.379 0.000 0.823 135 L CB 0.450 42.263 42.059 -0.410 0.000 1.111 135 L HN -0.073 7.817 8.230 -0.568 0.000 0.516 136 D N -0.319 120.010 120.400 -0.117 0.000 2.312 136 D HA 0.039 4.644 4.640 -0.059 0.000 0.252 136 D C 1.185 177.420 176.300 -0.107 0.000 1.150 136 D CA -0.159 53.796 54.000 -0.075 0.000 0.870 136 D CB 1.338 42.123 40.800 -0.026 0.000 1.153 136 D HN -0.092 8.214 8.370 -0.107 0.000 0.457 137 S N 7.046 122.691 115.700 -0.092 0.000 2.393 137 S HA -0.457 3.980 4.470 -0.054 0.000 0.234 137 S C 1.600 176.158 174.600 -0.070 0.000 1.064 137 S CA 3.935 62.096 58.200 -0.066 0.000 1.088 137 S CB 0.116 63.283 63.200 -0.056 0.000 0.939 137 S HN 0.597 8.855 8.310 -0.086 0.000 0.448 138 K N -0.790 119.549 120.400 -0.102 0.000 2.097 138 K HA -0.206 4.032 4.320 -0.136 0.000 0.205 138 K C 2.458 178.909 176.600 -0.249 0.000 1.050 138 K CA 2.279 58.476 56.287 -0.151 0.000 0.938 138 K CB -0.396 32.019 32.500 -0.141 0.000 0.718 138 K HN -0.380 7.815 8.250 -0.089 0.001 0.442 139 I N 0.136 120.554 120.570 -0.252 0.000 2.179 139 I HA -0.450 3.322 4.170 -0.663 0.000 0.242 139 I C 1.550 177.459 176.117 -0.346 0.000 1.088 139 I CA 2.334 63.406 61.300 -0.380 0.000 1.357 139 I CB -1.212 36.666 38.000 -0.205 0.000 1.051 139 I HN -0.089 7.914 8.210 -0.175 0.101 0.409 140 H N 1.004 119.865 119.070 -0.349 0.000 2.260 140 H HA -0.645 3.637 4.556 -0.457 0.000 0.288 140 H C 2.378 177.545 175.328 -0.269 0.000 1.094 140 H CA 3.860 59.713 56.048 -0.325 0.000 1.197 140 H CB 0.408 30.053 29.762 -0.195 0.000 1.346 140 H HN 0.329 8.437 8.280 -0.104 0.109 0.486 141 Q N -2.378 117.262 119.800 -0.265 0.000 1.956 141 Q HA -0.452 3.692 4.340 -0.325 0.000 0.208 141 Q C 2.614 178.469 176.000 -0.242 0.000 0.998 141 Q CA 2.774 58.413 55.803 -0.274 0.000 0.855 141 Q CB -0.173 28.448 28.738 -0.196 0.000 0.928 141 Q HN -0.707 7.468 8.270 -0.158 0.000 0.418 142 G N -1.670 106.938 108.800 -0.320 0.000 2.606 142 G HA2 -0.475 3.363 3.960 -0.203 0.000 0.221 142 G HA3 -0.475 3.057 3.960 -0.714 0.000 0.221 142 G C 0.986 175.852 174.900 -0.057 0.000 1.152 142 G CA 2.106 46.999 45.100 -0.344 0.000 0.765 142 G HN -0.546 7.534 8.290 -0.350 0.000 0.595 143 A N 1.504 124.254 122.820 -0.117 0.000 1.908 143 A HA -0.356 4.152 4.320 0.313 0.000 0.218 143 A C 1.948 179.544 177.584 0.021 0.000 1.181 143 A CA 2.773 54.729 52.037 -0.134 0.000 0.627 143 A CB -0.459 17.820 19.000 -1.203 0.000 0.818 143 A HN 0.426 8.358 8.150 -0.361 0.001 0.445 144 K N -5.681 114.744 120.400 0.042 0.000 2.283 144 K HA -0.263 4.393 4.320 0.560 0.000 0.202 144 K C 0.891 177.584 176.600 0.155 0.000 1.048 144 K CA 2.164 58.600 56.287 0.249 0.000 0.948 144 K CB -0.161 32.382 32.500 0.071 0.000 0.742 144 K HN -0.183 7.887 8.250 -0.148 0.091 0.458 145 K N -3.504 116.950 120.400 0.090 0.000 2.098 145 K HA 0.032 4.387 4.320 0.058 0.000 0.203 145 K C 2.061 178.727 176.600 0.111 0.000 1.051 145 K CA 0.684 57.014 56.287 0.073 0.000 0.957 145 K CB 0.301 32.818 32.500 0.029 0.000 0.738 145 K HN -0.526 7.583 8.250 0.050 0.172 0.447 146 G N -1.163 107.736 108.800 0.164 0.000 2.537 146 G HA2 -0.237 3.795 3.960 0.121 0.000 0.220 146 G HA3 -0.237 3.823 3.960 0.166 0.000 0.220 146 G C 0.630 175.606 174.900 0.126 0.000 1.111 146 G CA 1.755 46.945 45.100 0.149 0.000 0.748 146 G HN 0.264 8.674 8.290 0.200 0.000 0.564 147 L N -0.445 120.870 121.223 0.153 0.000 2.715 147 L HA 0.066 4.467 4.340 0.101 0.000 0.238 147 L C 0.568 177.482 176.870 0.072 0.000 1.212 147 L CA -0.086 54.825 54.840 0.118 0.000 1.017 147 L CB -1.711 40.434 42.059 0.144 0.000 1.269 147 L HN -0.473 7.791 8.230 0.183 0.076 0.452 148 M N -4.215 115.423 119.600 0.063 0.000 2.435 148 M HA 0.044 4.547 4.480 0.038 0.000 0.265 148 M C 0.079 176.397 176.300 0.030 0.000 1.104 148 M CA 1.715 57.040 55.300 0.042 0.000 1.140 148 M CB 0.769 33.391 32.600 0.038 0.000 1.372 148 M HN -0.266 7.946 8.290 0.072 0.121 0.456 149 K N -2.072 118.346 120.400 0.031 0.000 2.532 149 K HA 0.331 4.660 4.320 0.016 0.000 0.265 149 K C -1.857 174.753 176.600 0.017 0.000 0.948 149 K CA -0.813 55.486 56.287 0.020 0.000 0.842 149 K CB 3.586 36.096 32.500 0.017 0.000 1.392 149 K HN -0.513 7.734 8.250 0.040 0.027 0.436 150 Q N -0.648 119.157 119.800 0.008 0.000 2.668 150 Q HA 0.299 4.641 4.340 0.003 0.000 0.298 150 Q C 0.143 176.141 176.000 -0.004 0.000 1.071 150 Q CA -1.447 54.357 55.803 0.001 0.000 0.789 150 Q CB 2.035 30.772 28.738 -0.002 0.000 1.497 150 Q HN -0.039 8.235 8.270 0.006 0.000 0.460 151 N N -0.596 118.098 118.700 -0.011 0.000 2.288 151 N HA -0.103 4.630 4.740 -0.011 0.000 0.237 151 N C -0.055 175.448 175.510 -0.011 0.000 1.311 151 N CA 0.190 53.232 53.050 -0.014 0.000 0.909 151 N CB 0.346 38.820 38.487 -0.022 0.000 1.167 151 N HN 0.027 8.398 8.380 -0.014 0.000 0.476 152 K N -1.605 118.789 120.400 -0.011 0.000 2.217 152 K HA -0.161 4.155 4.320 -0.007 0.000 0.202 152 K C 0.329 176.922 176.600 -0.011 0.000 1.051 152 K CA 0.996 57.278 56.287 -0.008 0.000 0.952 152 K CB -0.461 32.036 32.500 -0.006 0.000 0.736 152 K HN 0.147 8.390 8.250 -0.011 0.000 0.453 153 A N 1.672 124.483 122.820 -0.016 0.000 1.859 153 A HA -0.131 4.178 4.320 -0.018 0.000 0.217 153 A C 0.308 177.879 177.584 -0.022 0.000 1.198 153 A CA 1.434 53.458 52.037 -0.022 0.000 0.629 153 A CB -0.064 18.916 19.000 -0.033 0.000 0.830 153 A HN -0.120 7.993 8.150 -0.018 0.027 0.446 154 V N 0.000 119.900 119.914 -0.023 0.000 2.409 154 V HA 0.000 4.107 4.120 -0.022 0.000 0.244 154 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 154 V CB 0.000 31.811 31.823 -0.021 0.000 1.184 154 V HN 0.000 8.528 8.190 -0.024 -0.352 0.556