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 2owi_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMVSPEEAVK WGESFDKLLS HRDGLEAFTR FLKTEFSEEN IEFWIACEDF DATA SEQUENCE KKSKGPQQIH LKAKAIYEKF IQTDAPKEVN LDFHTKEVIT NSITQPTLHS DATA SEQUENCE FDAAQSRVYQ LMEQDSYTRF LKSDIYLDLM EGRP 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 S HA 0.000 4.529 4.470 0.099 0.000 0.327 1 S C 0.000 174.687 174.600 0.144 0.000 1.055 1 S CA 0.000 58.279 58.200 0.131 0.000 1.107 1 S CB 0.000 63.283 63.200 0.139 0.000 0.593 2 M N 4.975 124.648 119.600 0.121 0.000 2.513 2 M HA -0.080 4.448 4.480 0.080 0.000 0.341 2 M C -1.577 174.809 176.300 0.143 0.000 1.689 2 M CA 0.791 56.154 55.300 0.105 0.000 1.202 2 M CB 0.184 32.832 32.600 0.080 0.000 1.996 2 M HN 0.237 8.591 8.290 0.106 0.000 0.458 3 V N 6.007 125.979 119.914 0.097 0.000 2.760 3 V HA 0.252 4.409 4.120 0.061 0.000 0.309 3 V C -1.685 174.354 176.094 -0.092 0.000 1.077 3 V CA -1.377 60.936 62.300 0.021 0.000 0.910 3 V CB 3.239 35.071 31.823 0.016 0.000 1.008 3 V HN -0.124 8.109 8.190 0.071 0.000 0.424 4 S N 6.920 122.526 115.700 -0.158 0.000 2.578 4 S HA 0.449 4.848 4.470 -0.119 0.000 0.283 4 S C -0.564 173.883 174.600 -0.255 0.000 1.195 4 S CA -2.546 55.557 58.200 -0.162 0.000 1.050 4 S CB 0.195 63.325 63.200 -0.117 0.000 1.012 4 S HN 0.098 8.307 8.310 -0.169 0.000 0.511 5 P HA -0.160 4.091 4.420 -0.281 0.000 0.216 5 P C 1.603 178.753 177.300 -0.249 0.000 1.150 5 P CA 2.231 65.190 63.100 -0.235 0.000 0.843 5 P CB 0.498 32.097 31.700 -0.168 0.000 0.787 6 E N -1.545 118.533 120.200 -0.204 0.000 2.038 6 E HA -0.459 3.806 4.350 -0.142 0.000 0.195 6 E C 2.015 178.455 176.600 -0.268 0.000 1.000 6 E CA 3.913 60.205 56.400 -0.180 0.000 0.803 6 E CB -0.508 29.116 29.700 -0.126 0.000 0.750 6 E HN 0.348 8.589 8.360 -0.173 0.016 0.448 7 E N -0.546 119.424 120.200 -0.383 0.000 2.118 7 E HA -0.295 3.776 4.350 -0.466 0.000 0.195 7 E C 1.859 177.807 176.600 -1.087 0.000 0.992 7 E CA 2.633 58.643 56.400 -0.651 0.000 0.804 7 E CB -0.691 28.590 29.700 -0.698 0.000 0.741 7 E HN -0.538 7.628 8.360 -0.323 0.000 0.458 8 A N -1.520 120.754 122.820 -0.910 0.000 1.877 8 A HA -0.215 3.451 4.320 -1.091 0.000 0.216 8 A C 2.456 179.969 177.584 -0.118 0.000 1.186 8 A CA 3.134 54.760 52.037 -0.684 0.000 0.620 8 A CB -0.613 18.090 19.000 -0.495 0.000 0.822 8 A HN -0.147 7.496 8.150 -0.681 0.098 0.443 9 V N -5.074 114.767 119.914 -0.122 0.000 2.626 9 V HA -0.088 4.181 4.120 0.249 0.000 0.252 9 V C 1.395 177.555 176.094 0.110 0.000 1.067 9 V CA 2.282 64.623 62.300 0.068 0.000 1.081 9 V CB -0.460 31.359 31.823 -0.006 0.000 0.686 9 V HN -0.188 7.863 8.190 -0.231 0.000 0.468 10 K N -1.555 118.847 120.400 0.003 0.000 2.155 10 K HA -0.186 4.190 4.320 0.094 0.000 0.203 10 K C 2.115 178.872 176.600 0.263 0.000 1.052 10 K CA 1.996 58.329 56.287 0.077 0.000 0.948 10 K CB -0.543 31.954 32.500 -0.004 0.000 0.728 10 K HN -0.416 7.645 8.250 -0.138 0.106 0.448 11 W N -0.994 120.378 121.300 0.119 0.000 2.465 11 W HA 0.177 4.875 4.660 0.064 0.000 0.268 11 W C 2.232 178.894 176.519 0.237 0.000 1.242 11 W CA 0.367 57.801 57.345 0.148 0.000 1.248 11 W CB -1.016 28.570 29.460 0.209 0.000 1.118 11 W HN 0.080 8.210 8.180 0.085 0.101 0.587 12 G N -4.488 104.578 108.800 0.443 0.000 2.920 12 G HA2 -0.136 3.954 3.960 0.217 0.000 0.208 12 G HA3 -0.136 3.970 3.960 0.243 0.000 0.208 12 G C -0.836 174.234 174.900 0.283 0.000 1.159 12 G CA 0.686 45.958 45.100 0.287 0.000 0.784 12 G HN -0.335 8.020 8.290 0.416 0.184 0.535 13 E N -1.151 119.216 120.200 0.278 0.000 2.475 13 E HA 0.187 4.663 4.350 0.210 0.000 0.205 13 E C 0.353 177.071 176.600 0.198 0.000 0.822 13 E CA -0.089 56.438 56.400 0.211 0.000 1.240 13 E CB 1.547 31.334 29.700 0.144 0.000 1.222 13 E HN -0.405 7.938 8.360 0.293 0.193 0.581 14 S N 2.571 118.387 115.700 0.193 0.000 2.474 14 S HA 0.347 4.892 4.470 0.126 0.000 0.320 14 S C -0.897 173.755 174.600 0.087 0.000 1.067 14 S CA -1.149 57.135 58.200 0.140 0.000 1.127 14 S CB 0.243 63.519 63.200 0.128 0.000 0.971 14 S HN -0.041 8.404 8.310 0.225 0.000 0.472 15 F N 8.225 128.076 119.950 -0.165 0.000 2.171 15 F HA -0.355 3.843 4.527 -0.549 0.000 0.300 15 F C 1.077 176.723 175.800 -0.258 0.000 1.090 15 F CA 3.964 61.715 58.000 -0.416 0.000 1.293 15 F CB 0.654 39.268 39.000 -0.642 0.000 1.013 15 F HN 0.461 8.842 8.300 0.135 0.000 0.486 16 D N -1.399 119.028 120.400 0.046 0.000 2.178 16 D HA -0.348 4.306 4.640 0.023 0.000 0.201 16 D C 2.156 178.408 176.300 -0.079 0.000 0.980 16 D CA 3.906 57.915 54.000 0.015 0.000 0.842 16 D CB -0.397 40.452 40.800 0.082 0.000 0.948 16 D HN 0.443 8.908 8.370 0.158 0.000 0.472 17 K N -0.809 119.567 120.400 -0.041 0.000 2.103 17 K HA -0.218 4.139 4.320 0.062 0.000 0.204 17 K C 2.046 178.538 176.600 -0.179 0.000 1.052 17 K CA 2.658 58.959 56.287 0.023 0.000 0.945 17 K CB -0.201 32.397 32.500 0.164 0.000 0.722 17 K HN -0.901 7.216 8.250 -0.002 0.132 0.443 18 L N -0.003 120.947 121.223 -0.455 0.000 2.017 18 L HA -0.291 2.911 4.340 -1.896 0.000 0.208 18 L C 1.408 177.782 176.870 -0.826 0.000 1.073 18 L CA 3.143 57.376 54.840 -1.012 0.000 0.745 18 L CB -0.261 41.266 42.059 -0.886 0.000 0.894 18 L HN -0.454 7.502 8.230 -0.315 0.085 0.432 19 L N -2.141 118.686 121.223 -0.659 0.000 2.027 19 L HA -0.293 3.750 4.340 -0.495 0.000 0.206 19 L C 1.657 178.393 176.870 -0.223 0.000 1.074 19 L CA 2.884 57.460 54.840 -0.440 0.000 0.745 19 L CB -0.177 41.707 42.059 -0.291 0.000 0.898 19 L HN -0.138 7.613 8.230 -0.679 0.072 0.433 20 S N -3.722 111.897 115.700 -0.135 0.000 2.423 20 S HA -0.217 4.232 4.470 -0.035 0.000 0.231 20 S C 0.229 174.823 174.600 -0.010 0.000 1.014 20 S CA 2.874 61.051 58.200 -0.037 0.000 0.965 20 S CB 0.211 63.420 63.200 0.016 0.000 0.785 20 S HN -0.114 7.994 8.310 -0.153 0.110 0.495 21 H N 3.454 122.447 119.070 -0.128 0.000 2.878 21 H HA -0.020 4.562 4.556 0.043 0.000 0.290 21 H C 0.706 175.983 175.328 -0.084 0.000 1.065 21 H CA 0.779 56.806 56.048 -0.034 0.000 1.477 21 H CB 1.046 30.875 29.762 0.112 0.000 1.484 21 H HN -0.625 7.610 8.280 -0.033 0.026 0.504 22 R N 5.849 126.302 120.500 -0.079 0.000 2.117 22 R HA -0.378 3.934 4.340 -0.046 0.000 0.243 22 R C 1.672 177.989 176.300 0.029 0.000 1.143 22 R CA 3.312 59.390 56.100 -0.037 0.000 0.968 22 R CB -0.481 29.793 30.300 -0.045 0.000 0.863 22 R HN 0.672 8.821 8.270 -0.202 0.000 0.444 23 D N -1.755 118.735 120.400 0.150 0.000 2.144 23 D HA -0.194 4.563 4.640 0.196 0.000 0.200 23 D C 2.142 178.520 176.300 0.130 0.000 0.978 23 D CA 3.079 57.239 54.000 0.268 0.000 0.833 23 D CB -0.550 40.576 40.800 0.543 0.000 0.961 23 D HN -0.031 8.432 8.370 0.177 0.014 0.470 24 G N 0.472 109.115 108.800 -0.260 0.000 2.404 24 G HA2 -0.204 3.116 3.960 -1.065 0.000 0.214 24 G HA3 -0.204 2.925 3.960 -1.650 -0.160 0.214 24 G C 0.997 175.660 174.900 -0.396 0.000 1.189 24 G CA 1.514 46.044 45.100 -0.950 0.000 0.789 24 G HN -0.363 7.762 8.290 -0.071 0.123 0.533 25 L N 1.473 122.529 121.223 -0.279 0.000 2.043 25 L HA -0.451 3.796 4.340 -0.156 0.000 0.212 25 L C 1.266 178.130 176.870 -0.010 0.000 1.075 25 L CA 3.215 57.976 54.840 -0.132 0.000 0.752 25 L CB -0.039 41.957 42.059 -0.106 0.000 0.891 25 L HN 0.492 8.552 8.230 -0.284 0.000 0.432 26 E N -0.874 119.332 120.200 0.010 0.000 2.023 26 E HA -0.434 3.946 4.350 0.051 0.000 0.196 26 E C 1.976 178.647 176.600 0.118 0.000 1.003 26 E CA 2.950 59.388 56.400 0.064 0.000 0.809 26 E CB -0.524 29.226 29.700 0.082 0.000 0.755 26 E HN -0.227 8.122 8.360 -0.012 0.004 0.449 27 A N -1.358 121.561 122.820 0.165 0.000 1.902 27 A HA -0.238 4.239 4.320 0.262 0.000 0.217 27 A C 2.226 180.009 177.584 0.332 0.000 1.181 27 A CA 2.937 55.144 52.037 0.282 0.000 0.623 27 A CB -0.789 18.451 19.000 0.399 0.000 0.818 27 A HN -0.411 7.818 8.150 0.131 0.000 0.443 28 F N -1.338 118.619 119.950 0.011 0.000 2.146 28 F HA -0.267 4.128 4.527 -0.221 0.000 0.298 28 F C 1.596 177.405 175.800 0.015 0.000 1.096 28 F CA 3.198 61.101 58.000 -0.163 0.000 1.275 28 F CB 0.437 39.160 39.000 -0.461 0.000 1.008 28 F HN 0.487 8.883 8.300 0.186 0.016 0.480 29 T N 0.802 115.383 114.554 0.045 0.000 2.777 29 T HA -0.366 3.912 4.350 -0.120 0.000 0.266 29 T C 2.116 176.807 174.700 -0.015 0.000 1.040 29 T CA 4.010 66.092 62.100 -0.030 0.000 1.141 29 T CB -0.017 68.857 68.868 0.010 0.000 0.868 29 T HN 0.097 8.412 8.240 0.125 0.000 0.444 30 R N 0.118 120.658 120.500 0.066 0.000 2.081 30 R HA -0.371 3.999 4.340 0.050 0.000 0.235 30 R C 2.269 178.631 176.300 0.103 0.000 1.131 30 R CA 3.550 59.702 56.100 0.087 0.000 0.960 30 R CB -0.237 30.138 30.300 0.126 0.000 0.856 30 R HN -0.314 8.015 8.270 0.098 0.000 0.436 31 F N 0.646 120.607 119.950 0.018 0.000 2.102 31 F HA -0.280 4.285 4.527 0.064 0.000 0.298 31 F C 1.897 177.653 175.800 -0.075 0.000 1.105 31 F CA 2.987 61.006 58.000 0.031 0.000 1.239 31 F CB 0.292 39.401 39.000 0.182 0.000 0.991 31 F HN -0.414 8.074 8.300 0.313 0.000 0.474 32 L N -0.577 120.542 121.223 -0.174 0.000 2.265 32 L HA -0.363 3.762 4.340 -0.357 0.000 0.215 32 L C 1.110 177.852 176.870 -0.214 0.000 1.117 32 L CA 2.271 56.925 54.840 -0.310 0.000 0.782 32 L CB -0.340 41.458 42.059 -0.435 0.000 0.914 32 L HN 0.347 8.336 8.230 -0.110 0.176 0.441 33 K N -2.299 118.020 120.400 -0.135 0.000 2.211 33 K HA -0.305 4.005 4.320 -0.017 0.000 0.203 33 K C 2.781 179.354 176.600 -0.045 0.000 1.050 33 K CA 3.183 59.442 56.287 -0.048 0.000 0.945 33 K CB -0.411 32.085 32.500 -0.008 0.000 0.732 33 K HN -0.085 7.948 8.250 -0.112 0.150 0.451 34 T N -0.207 114.261 114.554 -0.143 0.000 2.962 34 T HA -0.200 4.105 4.350 -0.076 0.000 0.270 34 T C 0.374 175.004 174.700 -0.117 0.000 1.088 34 T CA 2.590 64.605 62.100 -0.142 0.000 1.127 34 T CB -0.058 68.672 68.868 -0.230 0.000 0.883 34 T HN -0.351 7.621 8.240 -0.216 0.139 0.493 35 E N -1.844 118.279 120.200 -0.129 0.000 2.583 35 E HA 0.040 4.374 4.350 -0.026 0.000 0.213 35 E C -0.454 176.196 176.600 0.083 0.000 0.989 35 E CA -1.372 54.998 56.400 -0.051 0.000 0.991 35 E CB 0.108 29.741 29.700 -0.113 0.000 1.040 35 E HN -0.662 7.440 8.360 -0.188 0.145 0.481 36 F N -0.449 119.438 119.950 -0.105 0.000 3.048 36 F HA -0.456 4.030 4.527 -0.070 0.000 0.287 36 F C -0.473 175.294 175.800 -0.055 0.000 0.796 36 F CA 0.684 58.641 58.000 -0.071 0.000 1.111 36 F CB -0.940 38.026 39.000 -0.055 0.000 1.320 36 F HN -0.402 7.731 8.300 0.069 0.208 0.430 37 S N -1.050 114.559 115.700 -0.152 0.000 2.607 37 S HA -0.182 4.187 4.470 -0.168 0.000 0.224 37 S C 1.069 175.546 174.600 -0.206 0.000 0.969 37 S CA 1.705 59.807 58.200 -0.162 0.000 0.927 37 S CB -0.255 62.904 63.200 -0.067 0.000 0.772 37 S HN -0.315 7.885 8.310 -0.100 0.050 0.533 38 E N 1.640 121.674 120.200 -0.276 0.000 2.267 38 E HA -0.392 3.865 4.350 -0.156 0.000 0.197 38 E C 1.113 177.560 176.600 -0.255 0.000 0.998 38 E CA 2.413 58.675 56.400 -0.229 0.000 0.830 38 E CB -1.176 28.405 29.700 -0.199 0.000 0.751 38 E HN -0.184 7.916 8.360 -0.291 0.085 0.491 39 E N 0.034 119.991 120.200 -0.405 0.000 2.070 39 E HA -0.343 3.876 4.350 -0.219 0.000 0.197 39 E C 2.193 178.745 176.600 -0.081 0.000 1.004 39 E CA 2.896 59.124 56.400 -0.286 0.000 0.805 39 E CB -0.345 29.098 29.700 -0.429 0.000 0.744 39 E HN -0.610 7.340 8.360 -0.616 0.040 0.451 40 N N -0.764 117.897 118.700 -0.065 0.000 2.058 40 N HA -0.276 4.530 4.740 0.110 0.000 0.191 40 N C 2.393 177.930 175.510 0.044 0.000 1.037 40 N CA 2.845 55.941 53.050 0.077 0.000 0.848 40 N CB -0.353 38.202 38.487 0.113 0.000 1.021 40 N HN -0.529 7.671 8.380 -0.124 0.106 0.422 41 I N 1.524 122.048 120.570 -0.077 0.000 2.226 41 I HA -0.434 3.451 4.170 -0.476 0.000 0.245 41 I C 1.726 177.338 176.117 -0.842 0.000 1.100 41 I CA 3.424 64.478 61.300 -0.408 0.000 1.374 41 I CB 0.155 38.112 38.000 -0.073 0.000 1.057 41 I HN -0.903 7.292 8.210 -0.026 0.000 0.413 42 E N -0.927 119.020 120.200 -0.421 0.000 2.274 42 E HA -0.335 3.739 4.350 -0.460 0.000 0.194 42 E C 2.382 178.777 176.600 -0.343 0.000 0.996 42 E CA 2.456 58.636 56.400 -0.367 0.000 0.840 42 E CB -0.258 29.327 29.700 -0.192 0.000 0.772 42 E HN -0.143 8.059 8.360 -0.263 0.000 0.491 43 F N 2.902 122.620 119.950 -0.386 0.000 2.026 43 F HA -0.358 3.843 4.527 -0.543 0.000 0.296 43 F C 1.084 176.697 175.800 -0.311 0.000 1.133 43 F CA 3.379 61.161 58.000 -0.363 0.000 1.188 43 F CB 0.217 39.131 39.000 -0.144 0.000 0.968 43 F HN -0.141 7.976 8.300 -0.075 0.138 0.476 44 W N -5.020 116.069 121.300 -0.351 0.000 2.678 44 W HA -0.065 4.103 4.660 -0.821 0.000 0.256 44 W C 1.841 178.208 176.519 -0.253 0.000 1.280 44 W CA 0.334 57.425 57.345 -0.424 0.000 1.345 44 W CB -0.992 28.409 29.460 -0.098 0.000 1.118 44 W HN -0.620 7.404 8.180 -0.261 0.000 0.629 45 I N 2.436 122.706 120.570 -0.500 0.000 2.226 45 I HA -0.597 3.503 4.170 -0.117 0.000 0.245 45 I C 1.723 177.706 176.117 -0.222 0.000 1.100 45 I CA 3.568 64.662 61.300 -0.344 0.000 1.374 45 I CB -0.582 37.126 38.000 -0.488 0.000 1.057 45 I HN -0.370 7.188 8.210 -0.929 0.095 0.413 46 A N -0.366 122.254 122.820 -0.333 0.000 1.969 46 A HA -0.233 3.964 4.320 -0.205 0.000 0.218 46 A C 1.863 179.290 177.584 -0.262 0.000 1.169 46 A CA 3.194 55.042 52.037 -0.314 0.000 0.635 46 A CB -1.123 17.586 19.000 -0.484 0.000 0.810 46 A HN 0.293 7.997 8.150 -0.428 0.189 0.445 47 C N -2.917 116.179 119.300 -0.341 0.000 2.435 47 C HA -0.383 3.976 4.460 -0.168 0.000 0.279 47 C C 1.897 176.919 174.990 0.053 0.000 1.321 47 C CA 4.430 63.343 59.018 -0.175 0.000 1.752 47 C CB -1.439 26.140 27.740 -0.268 0.000 1.959 47 C HN -0.252 7.581 8.230 -0.455 0.124 0.500 48 E N 0.067 120.278 120.200 0.017 0.000 2.107 48 E HA -0.258 4.090 4.350 -0.004 0.000 0.191 48 E C 1.773 178.367 176.600 -0.010 0.000 0.982 48 E CA 2.817 59.229 56.400 0.019 0.000 0.809 48 E CB -0.547 29.193 29.700 0.067 0.000 0.756 48 E HN -0.263 7.981 8.360 -0.006 0.112 0.459 49 D N -0.500 119.893 120.400 -0.012 0.000 2.144 49 D HA -0.257 4.367 4.640 -0.026 0.000 0.200 49 D C 1.802 178.112 176.300 0.018 0.000 0.978 49 D CA 3.155 57.147 54.000 -0.013 0.000 0.833 49 D CB 0.145 40.928 40.800 -0.028 0.000 0.961 49 D HN -0.497 7.769 8.370 -0.035 0.083 0.470 50 F N -0.116 119.777 119.950 -0.094 0.000 2.102 50 F HA -0.303 4.201 4.527 -0.037 0.000 0.298 50 F C 1.779 177.531 175.800 -0.081 0.000 1.105 50 F CA 2.666 60.631 58.000 -0.058 0.000 1.239 50 F CB 0.501 39.489 39.000 -0.020 0.000 0.991 50 F HN -0.125 8.087 8.300 0.153 0.180 0.474 51 K N 0.104 120.387 120.400 -0.195 0.000 2.280 51 K HA -0.281 3.839 4.320 -0.618 -0.171 0.202 51 K C 1.009 177.430 176.600 -0.299 0.000 1.047 51 K CA 2.009 58.048 56.287 -0.413 0.000 0.942 51 K CB -0.650 31.579 32.500 -0.451 0.000 0.739 51 K HN 0.044 8.142 8.250 0.052 0.183 0.457 52 K N -2.140 118.151 120.400 -0.183 0.000 2.366 52 K HA -0.116 4.145 4.320 -0.097 0.000 0.198 52 K C 0.488 177.011 176.600 -0.128 0.000 1.044 52 K CA 0.633 56.850 56.287 -0.117 0.000 0.973 52 K CB 0.257 32.716 32.500 -0.067 0.000 0.767 52 K HN -0.526 7.467 8.250 -0.142 0.172 0.475 53 S N -0.262 115.323 115.700 -0.192 0.000 2.584 53 S HA -0.153 4.256 4.470 -0.102 0.000 0.270 53 S C -1.121 173.388 174.600 -0.151 0.000 1.346 53 S CA 0.914 59.015 58.200 -0.165 0.000 1.018 53 S CB 0.529 63.602 63.200 -0.213 0.000 0.899 53 S HN -0.560 7.410 8.310 -0.264 0.181 0.542 54 K N 0.862 121.204 120.400 -0.097 0.000 2.589 54 K HA 0.205 4.474 4.320 -0.085 0.000 0.198 54 K C -0.255 176.317 176.600 -0.048 0.000 1.114 54 K CA -1.116 55.128 56.287 -0.071 0.000 1.070 54 K CB -0.043 32.428 32.500 -0.049 0.000 0.860 54 K HN 0.053 8.257 8.250 -0.076 0.000 0.536 55 G N 2.596 111.369 108.800 -0.045 0.000 2.428 55 G HA2 0.507 4.459 3.960 -0.013 0.000 0.320 55 G HA3 0.507 4.463 3.960 -0.006 0.000 0.320 55 G C -1.692 173.210 174.900 0.004 0.000 1.098 55 G CA -1.785 43.306 45.100 -0.015 0.000 0.984 55 G HN -0.707 7.545 8.290 -0.064 0.000 0.444 56 P HA -0.341 4.116 4.420 0.060 0.000 0.215 56 P C 1.043 178.413 177.300 0.117 0.000 1.163 56 P CA 2.319 65.452 63.100 0.054 0.000 0.894 56 P CB 0.393 32.109 31.700 0.027 0.000 0.791 57 Q N -4.139 115.684 119.800 0.038 0.000 2.167 57 Q HA -0.362 3.927 4.340 -0.086 0.000 0.202 57 Q C 2.129 178.191 176.000 0.104 0.000 0.970 57 Q CA 2.889 58.698 55.803 0.010 0.000 0.855 57 Q CB -2.035 26.685 28.738 -0.031 0.000 0.911 57 Q HN 0.302 8.579 8.270 0.012 0.000 0.438 58 Q N 0.326 120.180 119.800 0.091 0.000 2.167 58 Q HA -0.198 4.207 4.340 0.108 0.000 0.202 58 Q C 2.147 178.251 176.000 0.173 0.000 0.970 58 Q CA 2.519 58.385 55.803 0.106 0.000 0.855 58 Q CB -1.096 27.676 28.738 0.056 0.000 0.911 58 Q HN -0.717 7.472 8.270 0.058 0.116 0.438 59 I N -0.970 119.701 120.570 0.169 0.000 2.208 59 I HA -0.498 3.782 4.170 0.184 0.000 0.245 59 I C 1.579 177.916 176.117 0.366 0.000 1.097 59 I CA 3.710 65.143 61.300 0.221 0.000 1.363 59 I CB -1.043 37.001 38.000 0.074 0.000 1.051 59 I HN 0.356 8.527 8.210 0.130 0.116 0.413 60 H N -0.858 118.308 119.070 0.161 0.000 2.357 60 H HA -0.210 4.425 4.556 0.131 0.000 0.301 60 H C 2.868 178.279 175.328 0.138 0.000 1.082 60 H CA 3.734 59.859 56.048 0.127 0.000 1.342 60 H CB 0.397 30.198 29.762 0.065 0.000 1.389 60 H HN -0.893 7.598 8.280 0.515 0.098 0.511 61 L N -0.856 120.524 121.223 0.262 0.000 2.046 61 L HA -0.410 4.030 4.340 0.166 0.000 0.208 61 L C 2.240 179.227 176.870 0.194 0.000 1.077 61 L CA 3.256 58.208 54.840 0.186 0.000 0.747 61 L CB -0.354 41.789 42.059 0.140 0.000 0.896 61 L HN -0.230 8.089 8.230 0.266 0.071 0.432 62 K N -1.607 118.942 120.400 0.249 0.000 2.025 62 K HA -0.306 4.129 4.320 0.192 0.000 0.207 62 K C 2.240 178.949 176.600 0.183 0.000 1.049 62 K CA 2.609 59.054 56.287 0.263 0.000 0.933 62 K CB -0.661 32.114 32.500 0.458 0.000 0.714 62 K HN 0.394 8.702 8.250 0.278 0.109 0.438 63 A N -0.171 122.778 122.820 0.215 0.000 1.902 63 A HA -0.347 4.026 4.320 0.088 0.000 0.217 63 A C 2.105 179.826 177.584 0.229 0.000 1.181 63 A CA 3.489 55.615 52.037 0.149 0.000 0.623 63 A CB -0.774 18.264 19.000 0.064 0.000 0.818 63 A HN 0.331 8.701 8.150 0.367 0.000 0.443 64 K N -1.979 118.537 120.400 0.193 0.000 2.097 64 K HA -0.267 4.210 4.320 0.263 0.000 0.205 64 K C 2.128 178.878 176.600 0.251 0.000 1.050 64 K CA 2.402 58.825 56.287 0.228 0.000 0.938 64 K CB -0.392 32.211 32.500 0.173 0.000 0.718 64 K HN -0.035 8.324 8.250 0.182 0.000 0.442 65 A N 0.488 123.419 122.820 0.186 0.000 1.858 65 A HA -0.245 4.164 4.320 0.148 0.000 0.216 65 A C 2.145 179.852 177.584 0.205 0.000 1.190 65 A CA 3.104 55.241 52.037 0.167 0.000 0.617 65 A CB -0.620 18.468 19.000 0.146 0.000 0.827 65 A HN -0.500 7.673 8.150 0.172 0.081 0.443 66 I N -1.873 118.786 120.570 0.148 0.000 2.264 66 I HA -0.565 3.878 4.170 0.455 0.000 0.248 66 I C 1.413 177.647 176.117 0.195 0.000 1.111 66 I CA 3.849 65.213 61.300 0.107 0.000 1.382 66 I CB -0.358 37.342 38.000 -0.501 0.000 1.060 66 I HN 0.055 8.315 8.210 0.082 0.000 0.418 67 Y N 0.877 121.225 120.300 0.079 0.000 2.036 67 Y HA -0.609 4.020 4.550 0.132 0.000 0.273 67 Y C 1.352 177.304 175.900 0.088 0.000 1.135 67 Y CA 3.706 61.874 58.100 0.115 0.000 1.106 67 Y CB -0.255 38.282 38.460 0.129 0.000 0.976 67 Y HN 0.142 8.402 8.280 0.311 0.207 0.483 68 E N -3.016 117.115 120.200 -0.116 0.000 2.150 68 E HA -0.446 3.576 4.350 -0.547 0.000 0.193 68 E C 2.331 178.824 176.600 -0.179 0.000 0.985 68 E CA 2.822 59.066 56.400 -0.261 0.000 0.814 68 E CB -0.108 29.553 29.700 -0.066 0.000 0.752 68 E HN -0.384 8.081 8.360 0.175 0.000 0.466 69 K N -2.478 117.868 120.400 -0.090 0.000 2.262 69 K HA -0.143 4.021 4.320 -0.259 0.000 0.200 69 K C 1.633 177.958 176.600 -0.457 0.000 1.049 69 K CA 2.685 58.819 56.287 -0.255 0.000 0.979 69 K CB 0.604 32.967 32.500 -0.228 0.000 0.773 69 K HN -0.280 7.959 8.250 0.028 0.028 0.474 70 F N -3.731 116.173 119.950 -0.077 0.000 2.421 70 F HA 0.053 4.516 4.527 -0.107 0.000 0.270 70 F C 1.348 177.055 175.800 -0.154 0.000 0.894 70 F CA 2.531 60.481 58.000 -0.082 0.000 1.128 70 F CB 2.180 41.235 39.000 0.091 0.000 1.011 70 F HN -0.215 8.084 8.300 0.154 0.093 0.788 71 I N -1.885 118.754 120.570 0.114 0.000 2.361 71 I HA -0.338 3.857 4.170 0.041 0.000 0.251 71 I C 0.772 176.853 176.117 -0.061 0.000 1.133 71 I CA 1.746 63.082 61.300 0.060 0.000 1.413 71 I CB -0.897 37.245 38.000 0.236 0.000 1.073 71 I HN -0.229 8.083 8.210 0.171 0.000 0.424 72 Q N -2.473 117.217 119.800 -0.183 0.000 2.479 72 Q HA -0.129 4.088 4.340 -0.205 0.000 0.267 72 Q C 1.763 177.696 176.000 -0.112 0.000 1.071 72 Q CA 0.529 56.207 55.803 -0.209 0.000 0.935 72 Q CB 0.359 28.925 28.738 -0.287 0.000 1.295 72 Q HN -0.411 7.705 8.270 -0.222 0.021 0.476 73 T N -0.157 114.356 114.554 -0.069 0.000 2.951 73 T HA -0.201 4.147 4.350 -0.003 0.000 0.268 73 T C 0.674 175.358 174.700 -0.026 0.000 1.073 73 T CA 2.773 64.867 62.100 -0.011 0.000 1.134 73 T CB 0.112 69.018 68.868 0.063 0.000 0.884 73 T HN 0.500 8.696 8.240 -0.075 0.000 0.479 74 D N -0.193 120.176 120.400 -0.052 0.000 2.306 74 D HA -0.134 4.483 4.640 -0.038 0.000 0.239 74 D C -0.338 175.911 176.300 -0.085 0.000 1.105 74 D CA 1.204 55.170 54.000 -0.056 0.000 0.950 74 D CB 0.590 41.358 40.800 -0.054 0.000 1.036 74 D HN -0.306 8.004 8.370 -0.068 0.020 0.428 75 A N -1.936 120.815 122.820 -0.115 0.000 2.861 75 A HA -0.173 4.179 4.320 -0.162 -0.129 0.672 75 A C -1.201 176.300 177.584 -0.139 0.000 0.374 75 A CA 0.173 52.119 52.037 -0.151 0.000 0.264 75 A CB -1.876 17.015 19.000 -0.181 0.000 3.872 75 A HN 0.021 8.102 8.150 -0.116 0.000 0.543 76 P HA -0.041 4.316 4.420 -0.106 0.000 0.231 76 P C -0.587 176.619 177.300 -0.156 0.000 1.168 76 P CA 0.988 64.000 63.100 -0.147 0.000 0.779 76 P CB 0.431 32.037 31.700 -0.157 0.000 0.844 77 K N -3.092 117.168 120.400 -0.233 0.000 2.273 77 K HA 0.099 4.360 4.320 -0.099 0.000 0.206 77 K C -0.406 176.131 176.600 -0.106 0.000 1.072 77 K CA -0.680 55.489 56.287 -0.197 0.000 0.953 77 K CB 1.218 33.464 32.500 -0.424 0.000 1.043 77 K HN -0.702 7.330 8.250 -0.287 0.045 0.477 78 E N -0.397 119.721 120.200 -0.136 0.000 4.675 78 E HA -0.442 3.845 4.350 -0.106 0.000 0.163 78 E C -1.424 175.116 176.600 -0.100 0.000 1.720 78 E CA 0.298 56.641 56.400 -0.095 0.000 1.052 78 E CB -1.077 28.592 29.700 -0.052 0.000 1.047 78 E HN 0.011 8.258 8.360 -0.189 0.000 0.344 79 V N 3.882 123.698 119.914 -0.164 0.000 2.607 79 V HA -0.028 4.111 4.120 -0.206 -0.142 0.289 79 V C 0.489 176.475 176.094 -0.180 0.000 1.053 79 V CA -0.244 61.898 62.300 -0.264 0.000 0.996 79 V CB 1.142 32.556 31.823 -0.682 0.000 0.995 79 V HN -0.419 7.670 8.190 -0.168 0.000 0.476 80 N N 3.775 122.399 118.700 -0.127 0.000 2.471 80 N HA -0.190 4.537 4.740 -0.022 0.000 0.205 80 N C -1.112 174.384 175.510 -0.023 0.000 1.251 80 N CA 0.887 53.911 53.050 -0.043 0.000 0.843 80 N CB -0.338 38.145 38.487 -0.005 0.000 1.044 80 N HN -0.249 8.239 8.380 -0.137 -0.190 0.461 81 L N -1.429 119.746 121.223 -0.080 0.000 2.456 81 L HA -0.016 4.348 4.340 0.040 0.000 0.272 81 L C -0.586 176.316 176.870 0.054 0.000 1.189 81 L CA 0.654 55.488 54.840 -0.010 0.000 0.846 81 L CB 1.060 43.085 42.059 -0.057 0.000 1.111 81 L HN -0.739 7.244 8.230 -0.179 0.140 0.475 82 D N 3.527 123.984 120.400 0.094 0.000 2.548 82 D HA -0.227 4.498 4.640 0.142 0.000 0.231 82 D C 0.602 177.001 176.300 0.164 0.000 1.142 82 D CA 1.156 55.238 54.000 0.137 0.000 0.866 82 D CB 1.417 42.300 40.800 0.138 0.000 1.190 82 D HN 0.063 8.491 8.370 0.097 0.000 0.469 83 F N 7.497 127.489 119.950 0.069 0.000 2.075 83 F HA -0.420 4.132 4.527 0.042 0.000 0.297 83 F C 0.936 176.786 175.800 0.084 0.000 1.113 83 F CA 4.592 62.631 58.000 0.065 0.000 1.218 83 F CB 0.502 39.538 39.000 0.060 0.000 0.984 83 F HN 0.393 8.894 8.300 0.335 0.000 0.472 84 H N -1.881 117.276 119.070 0.143 0.000 2.387 84 H HA -0.315 4.232 4.556 -0.016 0.000 0.299 84 H C 1.946 177.254 175.328 -0.033 0.000 1.099 84 H CA 4.157 60.230 56.048 0.041 0.000 1.315 84 H CB -0.012 29.818 29.762 0.113 0.000 1.380 84 H HN 0.003 8.615 8.280 0.456 -0.058 0.513 85 T N 1.261 115.870 114.554 0.091 0.000 2.701 85 T HA -0.428 3.964 4.350 0.070 0.000 0.263 85 T C 1.560 176.248 174.700 -0.019 0.000 1.040 85 T CA 4.991 67.125 62.100 0.057 0.000 1.147 85 T CB -0.213 68.725 68.868 0.117 0.000 0.865 85 T HN -0.064 8.558 8.240 0.175 -0.278 0.426 86 K N 0.467 120.844 120.400 -0.038 0.000 2.211 86 K HA -0.271 4.086 4.320 0.061 0.000 0.203 86 K C 1.948 178.470 176.600 -0.131 0.000 1.050 86 K CA 3.069 59.335 56.287 -0.036 0.000 0.945 86 K CB -0.630 31.846 32.500 -0.040 0.000 0.732 86 K HN -0.084 8.150 8.250 -0.026 0.000 0.451 87 E N 1.560 121.572 120.200 -0.313 0.000 2.031 87 E HA -0.228 3.927 4.350 -0.325 0.000 0.193 87 E C 2.515 178.984 176.600 -0.217 0.000 0.994 87 E CA 2.864 59.047 56.400 -0.361 0.000 0.800 87 E CB -0.239 29.123 29.700 -0.563 0.000 0.752 87 E HN -0.073 7.957 8.360 -0.369 0.109 0.447 88 V N 0.089 119.860 119.914 -0.238 0.000 2.392 88 V HA -0.436 3.589 4.120 -0.159 0.000 0.249 88 V C 2.337 178.382 176.094 -0.082 0.000 1.059 88 V CA 4.314 66.519 62.300 -0.159 0.000 1.051 88 V CB -0.257 31.477 31.823 -0.148 0.000 0.658 88 V HN -0.409 7.594 8.190 -0.312 0.000 0.455 89 I N -0.787 119.762 120.570 -0.035 0.000 2.202 89 I HA -0.530 3.624 4.170 -0.026 0.000 0.242 89 I C 1.691 177.827 176.117 0.032 0.000 1.091 89 I CA 3.964 65.278 61.300 0.024 0.000 1.368 89 I CB -0.363 37.731 38.000 0.156 0.000 1.058 89 I HN -0.104 7.987 8.210 -0.042 0.094 0.410 90 T N -1.698 112.907 114.554 0.086 0.000 2.849 90 T HA -0.372 4.206 4.350 0.380 0.000 0.270 90 T C 1.502 176.192 174.700 -0.016 0.000 1.066 90 T CA 3.520 65.726 62.100 0.177 0.000 1.130 90 T CB -0.272 68.720 68.868 0.207 0.000 0.864 90 T HN 0.155 8.318 8.240 0.049 0.106 0.481 91 N N 0.335 119.005 118.700 -0.050 0.000 2.305 91 N HA -0.020 4.682 4.740 -0.064 0.000 0.179 91 N C 1.398 176.848 175.510 -0.101 0.000 1.019 91 N CA 2.413 55.420 53.050 -0.071 0.000 0.869 91 N CB -0.015 38.435 38.487 -0.061 0.000 1.000 91 N HN -0.591 7.638 8.380 -0.047 0.122 0.431 92 S N 0.482 116.119 115.700 -0.105 0.000 2.607 92 S HA -0.052 4.355 4.470 -0.104 0.000 0.224 92 S C 1.416 175.910 174.600 -0.177 0.000 0.969 92 S CA 0.829 58.956 58.200 -0.122 0.000 0.927 92 S CB -0.598 62.535 63.200 -0.111 0.000 0.772 92 S HN -0.032 8.140 8.310 -0.089 0.085 0.533 93 I N 2.440 122.876 120.570 -0.222 0.000 3.334 93 I HA -0.143 3.854 4.170 -0.288 0.000 0.282 93 I C 0.361 176.322 176.117 -0.260 0.000 1.313 93 I CA -0.440 60.677 61.300 -0.304 0.000 1.396 93 I CB -0.251 37.416 38.000 -0.555 0.000 1.054 93 I HN -0.238 7.761 8.210 -0.209 0.086 0.495 94 T N 1.557 116.000 114.554 -0.185 0.000 2.737 94 T HA -0.257 4.035 4.350 -0.097 0.000 0.265 94 T C -0.630 174.031 174.700 -0.064 0.000 1.038 94 T CA 3.386 65.424 62.100 -0.103 0.000 1.144 94 T CB 0.295 69.124 68.868 -0.066 0.000 0.866 94 T HN -0.540 7.520 8.240 -0.173 0.077 0.434 95 Q N -0.730 119.006 119.800 -0.107 0.000 2.932 95 Q HA 0.480 4.722 4.340 -0.164 0.000 0.248 95 Q C -2.540 173.321 176.000 -0.232 0.000 0.982 95 Q CA -3.381 52.348 55.803 -0.124 0.000 0.730 95 Q CB -0.740 28.001 28.738 0.007 0.000 1.249 95 Q HN -0.733 7.465 8.270 -0.119 0.000 0.476 96 P HA 0.055 4.303 4.420 -0.287 0.000 0.276 96 P C -0.583 176.604 177.300 -0.188 0.000 1.230 96 P CA -0.323 62.597 63.100 -0.301 0.000 0.776 96 P CB 0.920 32.429 31.700 -0.318 0.000 0.888 97 T N -1.162 113.324 114.554 -0.113 0.000 2.824 97 T HA -0.014 4.311 4.350 -0.043 0.000 0.277 97 T C 1.190 175.900 174.700 0.018 0.000 0.975 97 T CA -1.940 60.137 62.100 -0.039 0.000 0.966 97 T CB 0.960 69.815 68.868 -0.022 0.000 1.054 97 T HN -0.470 7.679 8.240 -0.151 0.000 0.533 98 L N -0.738 120.476 121.223 -0.015 0.000 2.079 98 L HA -0.199 3.900 4.340 -0.401 0.000 0.210 98 L C -0.133 176.689 176.870 -0.080 0.000 1.081 98 L CA 2.566 57.321 54.840 -0.141 0.000 0.752 98 L CB -0.087 41.949 42.059 -0.038 0.000 0.896 98 L HN 0.189 8.419 8.230 0.001 0.000 0.433 99 H N -4.834 114.245 119.070 0.016 0.000 2.490 99 H HA 0.330 4.981 4.556 0.159 0.000 0.285 99 H C 1.254 176.598 175.328 0.027 0.000 1.127 99 H CA -1.343 54.747 56.048 0.069 0.000 0.993 99 H CB -0.772 28.997 29.762 0.012 0.000 1.653 99 H HN 0.070 8.481 8.280 0.237 0.012 0.557 100 S N 1.225 116.951 115.700 0.044 0.000 2.383 100 S HA -0.249 4.124 4.470 -0.162 0.000 0.229 100 S C 0.349 174.748 174.600 -0.335 0.000 1.030 100 S CA 3.918 61.959 58.200 -0.265 0.000 1.002 100 S CB 0.211 63.062 63.200 -0.581 0.000 0.829 100 S HN -0.427 7.834 8.310 0.175 0.154 0.467 101 F N -0.474 119.497 119.950 0.036 0.000 2.663 101 F HA 0.257 4.790 4.527 0.011 0.000 0.299 101 F C -0.138 175.678 175.800 0.027 0.000 1.143 101 F CA -1.390 56.603 58.000 -0.012 0.000 1.387 101 F CB -0.866 38.042 39.000 -0.153 0.000 1.019 101 F HN -0.294 7.935 8.300 -0.091 0.017 0.523 102 D N 1.684 122.182 120.400 0.164 0.000 2.144 102 D HA -0.361 4.359 4.640 0.132 0.000 0.199 102 D C 1.226 177.578 176.300 0.087 0.000 0.984 102 D CA 3.310 57.388 54.000 0.130 0.000 0.834 102 D CB -0.665 40.216 40.800 0.134 0.000 0.955 102 D HN -0.005 8.247 8.370 0.119 0.189 0.465 103 A N -0.321 122.556 122.820 0.095 0.000 1.877 103 A HA -0.302 4.053 4.320 0.059 0.000 0.216 103 A C 1.500 179.165 177.584 0.135 0.000 1.186 103 A CA 3.109 55.200 52.037 0.091 0.000 0.620 103 A CB -0.973 18.079 19.000 0.087 0.000 0.822 103 A HN -0.041 8.156 8.150 0.091 0.007 0.443 104 A N -2.490 120.460 122.820 0.216 0.000 1.908 104 A HA -0.391 4.104 4.320 0.293 0.000 0.218 104 A C 2.019 179.784 177.584 0.302 0.000 1.181 104 A CA 3.038 55.269 52.037 0.324 0.000 0.627 104 A CB -1.149 18.146 19.000 0.492 0.000 0.818 104 A HN -0.114 8.108 8.150 0.233 0.068 0.445 105 Q N -1.227 118.679 119.800 0.177 0.000 2.030 105 Q HA -0.371 4.072 4.340 0.172 0.000 0.204 105 Q C 2.292 178.229 176.000 -0.106 0.000 0.986 105 Q CA 3.236 59.068 55.803 0.048 0.000 0.843 105 Q CB -0.356 28.374 28.738 -0.013 0.000 0.904 105 Q HN 0.322 8.589 8.270 0.170 0.105 0.420 106 S N 0.399 116.057 115.700 -0.070 0.000 2.359 106 S HA -0.373 3.980 4.470 -0.196 0.000 0.224 106 S C 2.207 176.811 174.600 0.006 0.000 1.035 106 S CA 4.035 62.184 58.200 -0.085 0.000 1.018 106 S CB -0.399 62.772 63.200 -0.049 0.000 0.876 106 S HN -0.142 8.158 8.310 -0.017 0.000 0.448 107 R N 0.460 120.998 120.500 0.064 0.000 2.096 107 R HA -0.340 4.038 4.340 0.063 0.000 0.229 107 R C 2.320 178.682 176.300 0.104 0.000 1.134 107 R CA 2.260 58.413 56.100 0.089 0.000 0.917 107 R CB -0.947 29.426 30.300 0.122 0.000 0.832 107 R HN -0.088 8.231 8.270 0.081 0.000 0.430 108 V N -0.704 119.322 119.914 0.186 0.000 2.392 108 V HA -0.516 3.720 4.120 0.194 0.000 0.249 108 V C 1.805 178.028 176.094 0.215 0.000 1.059 108 V CA 4.230 66.688 62.300 0.264 0.000 1.051 108 V CB -0.235 31.908 31.823 0.534 0.000 0.658 108 V HN -0.151 8.178 8.190 0.232 0.000 0.455 109 Y N 0.895 121.104 120.300 -0.152 0.000 2.070 109 Y HA -0.488 3.948 4.550 -0.189 0.000 0.280 109 Y C 1.057 176.785 175.900 -0.286 0.000 1.148 109 Y CA 4.074 61.943 58.100 -0.385 0.000 1.125 109 Y CB 0.040 38.023 38.460 -0.796 0.000 0.975 109 Y HN -0.174 8.101 8.280 0.011 0.012 0.492 110 Q N -2.147 117.573 119.800 -0.134 0.000 2.435 110 Q HA -0.229 3.841 4.340 -0.449 0.000 0.207 110 Q C 2.308 178.222 176.000 -0.144 0.000 0.956 110 Q CA 1.917 57.595 55.803 -0.210 0.000 0.917 110 Q CB -0.973 27.730 28.738 -0.059 0.000 0.997 110 Q HN -0.273 8.016 8.270 0.031 0.000 0.497 111 L N 0.222 121.411 121.223 -0.056 0.000 2.044 111 L HA -0.352 3.990 4.340 0.002 0.000 0.205 111 L C 1.958 178.831 176.870 0.005 0.000 1.075 111 L CA 2.958 57.799 54.840 0.002 0.000 0.747 111 L CB -0.180 41.913 42.059 0.057 0.000 0.903 111 L HN -0.131 7.934 8.230 -0.021 0.152 0.435 112 M N -2.437 117.167 119.600 0.006 0.000 2.213 112 M HA -0.432 4.135 4.480 0.145 0.000 0.263 112 M C 2.188 178.503 176.300 0.026 0.000 1.062 112 M CA 3.777 59.129 55.300 0.087 0.000 1.105 112 M CB -0.335 32.399 32.600 0.224 0.000 1.385 112 M HN -0.025 8.268 8.290 0.006 0.000 0.417 113 E N 0.085 120.118 120.200 -0.278 0.000 2.005 113 E HA -0.421 3.771 4.350 -0.263 0.000 0.198 113 E C 2.049 178.683 176.600 0.057 0.000 1.010 113 E CA 3.832 60.068 56.400 -0.274 0.000 0.825 113 E CB -0.179 29.189 29.700 -0.554 0.000 0.769 113 E HN -0.532 7.488 8.360 -0.419 0.089 0.456 114 Q N -4.329 115.472 119.800 0.001 0.000 2.364 114 Q HA -0.275 4.100 4.340 0.058 0.000 0.209 114 Q C 2.659 178.703 176.000 0.072 0.000 0.977 114 Q CA 2.347 58.176 55.803 0.042 0.000 0.885 114 Q CB -0.256 28.491 28.738 0.016 0.000 0.941 114 Q HN -0.484 7.746 8.270 -0.066 0.000 0.464 115 D N -0.100 120.355 120.400 0.092 0.000 2.845 115 D HA -0.011 4.684 4.640 0.092 0.000 0.272 115 D C 1.803 178.207 176.300 0.174 0.000 1.275 115 D CA 2.389 56.456 54.000 0.111 0.000 1.029 115 D CB 1.199 42.055 40.800 0.093 0.000 1.131 115 D HN -0.245 8.029 8.370 0.079 0.144 0.423 116 S N 0.576 116.415 115.700 0.231 0.000 2.414 116 S HA -0.128 4.526 4.470 0.305 0.000 0.227 116 S C 1.740 176.628 174.600 0.479 0.000 1.022 116 S CA 2.736 61.135 58.200 0.332 0.000 0.958 116 S CB 0.220 63.599 63.200 0.299 0.000 0.797 116 S HN -0.213 8.126 8.310 0.207 0.095 0.493 117 Y N 3.229 123.723 120.300 0.323 0.000 2.337 117 Y HA -0.184 4.686 4.550 0.534 0.000 0.293 117 Y C 1.038 177.093 175.900 0.258 0.000 1.123 117 Y CA 2.753 61.072 58.100 0.365 0.000 1.201 117 Y CB 0.177 38.786 38.460 0.248 0.000 1.011 117 Y HN 0.306 8.851 8.280 0.443 0.000 0.545 118 T N -0.327 114.282 114.554 0.091 0.000 2.643 118 T HA -0.472 3.762 4.350 -0.193 0.000 0.264 118 T C 1.902 176.594 174.700 -0.013 0.000 1.045 118 T CA 4.295 66.369 62.100 -0.042 0.000 1.155 118 T CB -0.166 68.718 68.868 0.026 0.000 0.863 118 T HN -0.526 7.835 8.240 0.201 0.000 0.420 119 R N 0.562 121.126 120.500 0.107 0.000 2.120 119 R HA -0.378 4.009 4.340 0.079 0.000 0.234 119 R C 2.009 178.355 176.300 0.077 0.000 1.123 119 R CA 2.485 58.667 56.100 0.137 0.000 0.975 119 R CB -0.746 29.704 30.300 0.250 0.000 0.866 119 R HN -0.795 7.568 8.270 0.155 0.000 0.446 120 F N 1.253 121.140 119.950 -0.105 0.000 2.134 120 F HA -0.284 3.694 4.527 -0.915 0.000 0.299 120 F C 1.793 177.381 175.800 -0.352 0.000 1.097 120 F CA 3.236 60.989 58.000 -0.412 0.000 1.264 120 F CB 0.193 39.104 39.000 -0.149 0.000 1.001 120 F HN -0.416 7.969 8.300 0.297 0.093 0.479 121 L N -3.623 117.371 121.223 -0.380 0.000 2.217 121 L HA -0.286 3.384 4.340 -1.117 0.000 0.211 121 L C 0.544 177.282 176.870 -0.220 0.000 1.107 121 L CA 1.999 56.486 54.840 -0.588 0.000 0.783 121 L CB -0.064 41.649 42.059 -0.576 0.000 0.919 121 L HN -0.398 7.581 8.230 -0.233 0.112 0.442 122 K N -4.048 116.268 120.400 -0.140 0.000 2.373 122 K HA 0.061 4.375 4.320 -0.009 0.000 0.202 122 K C -0.221 176.357 176.600 -0.036 0.000 1.025 122 K CA -1.487 54.774 56.287 -0.044 0.000 1.115 122 K CB 0.323 32.811 32.500 -0.021 0.000 0.858 122 K HN -0.659 7.373 8.250 -0.147 0.130 0.525 123 S N -0.323 115.313 115.700 -0.105 0.000 2.593 123 S HA 0.003 4.490 4.470 0.029 0.000 0.269 123 S C 0.959 175.526 174.600 -0.056 0.000 1.334 123 S CA 0.113 58.273 58.200 -0.068 0.000 1.015 123 S CB 2.214 65.287 63.200 -0.212 0.000 0.912 123 S HN -0.568 7.431 8.310 -0.209 0.186 0.541 124 D N 1.396 121.798 120.400 0.004 0.000 2.265 124 D HA -0.264 4.369 4.640 -0.012 0.000 0.208 124 D C 1.506 177.790 176.300 -0.027 0.000 0.977 124 D CA 2.651 56.651 54.000 -0.001 0.000 0.871 124 D CB -0.584 40.234 40.800 0.031 0.000 0.925 124 D HN 0.499 8.900 8.370 0.052 0.000 0.485 125 I N 0.716 121.258 120.570 -0.047 0.000 2.113 125 I HA -0.371 3.800 4.170 0.003 0.000 0.238 125 I C 1.707 177.747 176.117 -0.129 0.000 1.070 125 I CA 2.156 63.415 61.300 -0.068 0.000 1.332 125 I CB -1.252 36.688 38.000 -0.101 0.000 1.044 125 I HN -0.788 7.362 8.210 -0.036 0.038 0.402 126 Y N 0.333 120.385 120.300 -0.412 0.000 2.263 126 Y HA -0.346 4.023 4.550 -0.300 0.000 0.292 126 Y C 2.012 177.793 175.900 -0.199 0.000 1.130 126 Y CA 3.595 61.468 58.100 -0.378 0.000 1.179 126 Y CB 0.261 38.373 38.460 -0.580 0.000 0.998 126 Y HN -0.744 7.352 8.280 -0.306 0.000 0.532 127 L N -2.366 118.781 121.223 -0.126 0.000 2.131 127 L HA -0.462 3.777 4.340 -0.169 0.000 0.210 127 L C 1.931 178.710 176.870 -0.151 0.000 1.092 127 L CA 2.845 57.605 54.840 -0.133 0.000 0.759 127 L CB -0.693 41.333 42.059 -0.054 0.000 0.903 127 L HN 0.327 8.518 8.230 -0.066 0.000 0.435 128 D N 0.225 120.551 120.400 -0.124 0.000 2.144 128 D HA -0.228 4.365 4.640 -0.078 0.000 0.200 128 D C 1.671 177.889 176.300 -0.137 0.000 0.978 128 D CA 3.051 56.994 54.000 -0.096 0.000 0.833 128 D CB 0.114 40.884 40.800 -0.049 0.000 0.961 128 D HN -0.340 7.760 8.370 -0.107 0.206 0.470 129 L N -2.649 118.450 121.223 -0.207 0.000 2.201 129 L HA -0.330 3.911 4.340 -0.166 0.000 0.212 129 L C 1.545 178.228 176.870 -0.312 0.000 1.105 129 L CA 2.522 57.209 54.840 -0.255 0.000 0.775 129 L CB -0.153 41.713 42.059 -0.322 0.000 0.913 129 L HN -0.722 7.283 8.230 -0.220 0.093 0.440 130 M N -3.964 115.421 119.600 -0.357 0.000 2.236 130 M HA -0.180 4.120 4.480 -0.299 0.000 0.266 130 M C 0.433 176.632 176.300 -0.170 0.000 1.070 130 M CA 0.290 55.418 55.300 -0.286 0.000 1.137 130 M CB 0.043 32.476 32.600 -0.279 0.000 1.378 130 M HN -0.556 7.364 8.290 -0.379 0.143 0.426 131 E N -4.910 115.207 120.200 -0.138 0.000 2.722 131 E HA -0.353 3.950 4.350 -0.078 0.000 0.265 131 E C 0.296 176.852 176.600 -0.074 0.000 1.081 131 E CA 0.908 57.254 56.400 -0.091 0.000 0.781 131 E CB -1.725 27.927 29.700 -0.081 0.000 1.372 131 E HN 0.154 8.234 8.360 -0.154 0.187 0.423 132 G N -1.091 107.662 108.800 -0.078 0.000 2.688 132 G HA2 -0.116 3.811 3.960 -0.054 0.000 0.211 132 G HA3 -0.116 3.810 3.960 -0.057 0.000 0.211 132 G C -1.138 173.738 174.900 -0.041 0.000 1.399 132 G CA 0.267 45.332 45.100 -0.057 0.000 0.901 132 G HN -0.017 8.178 8.290 -0.097 0.037 0.555 133 R N -0.782 119.698 120.500 -0.035 0.000 2.536 133 R HA 0.314 4.640 4.340 -0.024 0.000 0.269 133 R C -2.807 173.481 176.300 -0.019 0.000 1.113 133 R CA -1.532 54.554 56.100 -0.024 0.000 0.948 133 R CB 0.222 30.510 30.300 -0.019 0.000 1.237 133 R HN -0.318 7.929 8.270 -0.038 0.000 0.441 134 P HA 0.000 4.415 4.420 -0.009 0.000 0.216 134 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 134 P CB 0.000 31.695 31.700 -0.008 0.000 0.726