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 2jzr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVPHTLSTLK TADNRPASVY LKKDKPTLIK FWASWCPLCL SELGQTEKWA DATA SEQUENCE QDAKFSSANL ITVASPGFLH EKKDGDFQKW YAGLNYPKLP VVTDNGGTIA DATA SEQUENCE QSLNISVYPS WALIGKDGDV QRIVKGSINE AQALALIRDP NADL 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 M HA 0.000 4.493 4.480 0.022 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 V N 0.569 120.500 119.914 0.027 0.000 3.161 2 V HA 0.391 4.530 4.120 0.031 0.000 0.263 2 V C -2.823 173.282 176.094 0.019 0.000 0.838 2 V CA -1.373 60.950 62.300 0.037 0.000 1.057 2 V CB 2.498 34.358 31.823 0.061 0.000 0.943 2 V HN -0.427 7.776 8.190 0.022 0.000 0.500 3 P HA 0.317 4.577 4.420 -0.268 0.000 0.264 3 P C 0.157 177.369 177.300 -0.148 0.000 1.537 3 P CA -0.070 62.940 63.100 -0.149 0.000 1.189 3 P CB -0.922 30.724 31.700 -0.090 0.000 1.687 4 H N 1.651 120.733 119.070 0.021 0.000 2.387 4 H HA -0.403 4.165 4.556 0.020 0.000 0.299 4 H C 1.105 176.446 175.328 0.021 0.000 1.099 4 H CA 3.661 59.720 56.048 0.019 0.000 1.315 4 H CB -1.155 28.617 29.762 0.016 0.000 1.380 4 H HN -0.022 8.059 8.280 -0.331 0.000 0.513 5 T N -0.338 114.101 114.554 -0.192 0.000 2.746 5 T HA -0.347 4.065 4.350 0.103 0.000 0.267 5 T C 1.762 176.454 174.700 -0.014 0.000 1.039 5 T CA 3.029 65.112 62.100 -0.028 0.000 1.142 5 T CB -0.513 68.300 68.868 -0.092 0.000 0.866 5 T HN -0.062 7.674 8.240 -0.822 0.011 0.444 6 L N -0.608 120.586 121.223 -0.047 0.000 2.127 6 L HA -0.189 4.152 4.340 0.002 0.000 0.211 6 L C 1.378 178.261 176.870 0.022 0.000 1.089 6 L CA 2.312 57.148 54.840 -0.007 0.000 0.757 6 L CB -0.470 41.582 42.059 -0.011 0.000 0.899 6 L HN -0.746 7.336 8.230 -0.111 0.082 0.434 7 S N -3.094 112.624 115.700 0.031 0.000 2.446 7 S HA -0.163 4.337 4.470 0.050 0.000 0.225 7 S C 1.741 176.374 174.600 0.055 0.000 1.016 7 S CA 2.443 60.673 58.200 0.049 0.000 0.943 7 S CB 0.005 63.238 63.200 0.055 0.000 0.786 7 S HN -0.517 7.688 8.310 0.022 0.119 0.508 8 T N 3.091 117.680 114.554 0.059 0.000 2.977 8 T HA -0.259 4.126 4.350 0.058 0.000 0.271 8 T C 0.248 174.977 174.700 0.047 0.000 1.105 8 T CA 2.285 64.420 62.100 0.058 0.000 1.116 8 T CB -0.049 68.861 68.868 0.070 0.000 0.878 8 T HN -0.469 7.674 8.240 0.061 0.133 0.509 9 L N 0.027 121.276 121.223 0.043 0.000 2.483 9 L HA -0.124 4.236 4.340 0.032 0.000 0.275 9 L C -0.790 176.111 176.870 0.051 0.000 1.220 9 L CA 1.134 55.997 54.840 0.039 0.000 0.833 9 L CB 0.173 42.252 42.059 0.032 0.000 1.102 9 L HN -0.787 7.418 8.230 0.042 0.050 0.490 10 K N 0.250 120.680 120.400 0.049 0.000 2.318 10 K HA 0.620 5.108 4.320 0.078 -0.121 0.249 10 K C -0.174 176.467 176.600 0.069 0.000 0.942 10 K CA -1.023 55.303 56.287 0.065 0.000 0.808 10 K CB 3.598 36.133 32.500 0.059 0.000 1.189 10 K HN 0.511 8.783 8.250 0.038 0.000 0.428 11 T N -0.516 114.097 114.554 0.098 0.000 2.849 11 T HA 0.631 5.166 4.350 0.054 -0.153 0.276 11 T C 1.308 176.074 174.700 0.110 0.000 0.971 11 T CA -2.201 59.955 62.100 0.094 0.000 0.949 11 T CB 1.868 70.818 68.868 0.137 0.000 1.093 11 T HN 0.717 8.922 8.240 0.117 0.106 0.545 12 A N -0.023 122.865 122.820 0.114 0.000 2.119 12 A HA -0.112 4.307 4.320 0.165 0.000 0.217 12 A C 0.477 178.194 177.584 0.223 0.000 1.153 12 A CA 1.594 53.738 52.037 0.177 0.000 0.692 12 A CB -0.133 18.953 19.000 0.142 0.000 0.799 12 A HN 0.288 8.482 8.150 0.073 0.000 0.458 13 D N -2.401 118.120 120.400 0.201 0.000 2.336 13 D HA 0.055 4.791 4.640 0.161 0.000 0.228 13 D C -0.648 175.730 176.300 0.130 0.000 1.120 13 D CA -0.369 53.734 54.000 0.171 0.000 0.839 13 D CB -0.587 40.324 40.800 0.186 0.000 0.932 13 D HN -0.638 7.793 8.370 0.192 0.054 0.509 14 N N -2.302 116.471 118.700 0.121 0.000 2.725 14 N HA -0.474 4.320 4.740 0.089 0.000 0.249 14 N C -1.414 174.149 175.510 0.089 0.000 1.103 14 N CA 1.446 54.552 53.050 0.094 0.000 0.707 14 N CB -0.605 37.927 38.487 0.076 0.000 1.043 14 N HN -0.344 8.013 8.380 0.133 0.103 0.553 15 R N -2.903 117.665 120.500 0.114 0.000 2.892 15 R HA 0.517 4.902 4.340 0.074 0.000 0.265 15 R C -2.483 173.887 176.300 0.117 0.000 1.025 15 R CA -3.118 53.045 56.100 0.106 0.000 0.982 15 R CB 2.474 32.848 30.300 0.123 0.000 1.185 15 R HN -0.622 7.707 8.270 0.137 0.023 0.484 16 P HA 0.192 4.796 4.420 0.081 -0.135 0.271 16 P C -0.397 176.985 177.300 0.136 0.000 1.233 16 P CA -0.352 62.798 63.100 0.083 0.000 0.764 16 P CB 0.424 32.151 31.700 0.044 0.000 0.825 17 A N 5.086 128.001 122.820 0.158 0.000 2.172 17 A HA -0.194 4.373 4.320 0.412 0.000 0.216 17 A C 1.783 179.477 177.584 0.184 0.000 1.154 17 A CA 2.418 54.588 52.037 0.223 0.000 0.701 17 A CB -0.421 18.649 19.000 0.117 0.000 0.789 17 A HN -0.057 8.163 8.150 0.117 0.000 0.465 18 S N -0.358 115.406 115.700 0.106 0.000 2.368 18 S HA -0.267 4.248 4.470 0.075 0.000 0.224 18 S C 1.986 176.617 174.600 0.052 0.000 1.029 18 S CA 2.852 61.095 58.200 0.072 0.000 0.988 18 S CB -0.160 63.069 63.200 0.049 0.000 0.838 18 S HN -0.188 8.113 8.310 0.091 0.063 0.462 19 V N 0.887 120.802 119.914 0.003 0.000 2.688 19 V HA -0.315 3.771 4.120 -0.056 0.000 0.256 19 V C 0.317 176.334 176.094 -0.129 0.000 1.084 19 V CA 1.978 64.222 62.300 -0.092 0.000 1.103 19 V CB -0.758 30.953 31.823 -0.188 0.000 0.688 19 V HN -0.646 7.552 8.190 0.013 0.000 0.480 20 Y N -5.097 115.215 120.300 0.020 0.000 2.544 20 Y HA -0.205 4.357 4.550 0.021 0.000 0.286 20 Y C -0.221 175.691 175.900 0.020 0.000 1.141 20 Y CA 1.188 59.298 58.100 0.018 0.000 1.299 20 Y CB 0.233 38.700 38.460 0.012 0.000 1.030 20 Y HN -0.888 7.313 8.280 0.147 0.167 0.543 21 L N -5.264 116.046 121.223 0.145 0.000 2.365 21 L HA 0.154 4.559 4.340 0.109 0.000 0.267 21 L C -0.645 176.266 176.870 0.069 0.000 1.033 21 L CA -1.403 53.496 54.840 0.100 0.000 0.802 21 L CB 1.179 43.286 42.059 0.080 0.000 1.267 21 L HN -0.551 7.554 8.230 0.122 0.198 0.457 22 K N -0.679 119.759 120.400 0.063 0.000 2.535 22 K HA 0.279 4.623 4.320 0.041 0.000 0.250 22 K C 0.081 176.708 176.600 0.045 0.000 0.948 22 K CA -0.779 55.538 56.287 0.050 0.000 0.796 22 K CB 2.891 35.422 32.500 0.053 0.000 1.216 22 K HN -0.124 8.167 8.250 0.068 0.000 0.432 23 K N 5.452 125.874 120.400 0.036 0.000 2.525 23 K HA -0.108 4.325 4.320 0.035 -0.092 0.192 23 K C -0.905 175.714 176.600 0.031 0.000 1.029 23 K CA 1.585 57.891 56.287 0.033 0.000 1.029 23 K CB -0.330 32.187 32.500 0.029 0.000 0.814 23 K HN 0.613 8.882 8.250 0.033 0.000 0.503 24 D N -6.149 114.271 120.400 0.033 0.000 2.449 24 D HA 0.024 4.680 4.640 0.027 0.000 0.210 24 D C -0.401 175.919 176.300 0.034 0.000 1.094 24 D CA -0.223 53.794 54.000 0.030 0.000 0.846 24 D CB 0.440 41.256 40.800 0.026 0.000 1.003 24 D HN -0.304 7.984 8.370 0.036 0.103 0.504 25 K N -0.464 119.962 120.400 0.043 0.000 2.477 25 K HA 0.380 4.726 4.320 0.044 0.000 0.255 25 K C -2.438 174.199 176.600 0.062 0.000 0.952 25 K CA -3.021 53.297 56.287 0.052 0.000 0.826 25 K CB 1.446 33.982 32.500 0.060 0.000 1.331 25 K HN -0.756 7.406 8.250 0.045 0.114 0.437 26 P HA 0.391 5.058 4.420 0.071 -0.204 0.271 26 P C -0.859 176.504 177.300 0.105 0.000 1.220 26 P CA -0.581 62.566 63.100 0.079 0.000 0.768 26 P CB 0.371 32.115 31.700 0.074 0.000 0.848 27 T N 4.972 119.588 114.554 0.103 0.000 2.928 27 T HA 0.306 4.803 4.350 0.125 -0.073 0.284 27 T C -1.002 173.784 174.700 0.144 0.000 1.008 27 T CA -0.773 61.395 62.100 0.114 0.000 1.057 27 T CB 2.051 70.969 68.868 0.084 0.000 1.018 27 T HN 0.256 8.550 8.240 0.089 0.000 0.493 28 L N 3.947 125.270 121.223 0.166 0.000 2.372 28 L HA 0.437 5.105 4.340 0.263 -0.171 0.273 28 L C -1.628 175.300 176.870 0.096 0.000 0.989 28 L CA -0.557 54.436 54.840 0.254 0.000 0.841 28 L CB 2.697 45.047 42.059 0.485 0.000 1.225 28 L HN 0.256 8.480 8.230 0.137 0.088 0.414 29 I N 4.820 125.403 120.570 0.022 0.000 2.315 29 I HA 0.468 4.663 4.170 -0.290 -0.199 0.291 29 I C -1.361 174.489 176.117 -0.444 0.000 1.006 29 I CA -0.755 60.399 61.300 -0.244 0.000 1.265 29 I CB 1.292 39.137 38.000 -0.259 0.000 1.387 29 I HN 1.027 9.197 8.210 0.120 0.112 0.475 30 K N 7.933 127.905 120.400 -0.713 0.000 2.358 30 K HA 0.534 4.596 4.320 -0.752 -0.193 0.260 30 K C -1.689 174.617 176.600 -0.490 0.000 0.956 30 K CA -2.041 53.732 56.287 -0.856 0.000 0.834 30 K CB 2.937 34.574 32.500 -1.439 0.000 1.102 30 K HN 0.281 8.162 8.250 -0.616 0.000 0.431 31 F N 6.013 125.929 119.950 -0.055 0.000 2.404 31 F HA 0.575 5.361 4.527 0.112 -0.192 0.345 31 F C -0.330 175.618 175.800 0.246 0.000 1.110 31 F CA -1.038 57.052 58.000 0.150 0.000 1.130 31 F CB 1.497 40.678 39.000 0.302 0.000 1.129 31 F HN -0.301 8.028 8.300 0.218 0.101 0.500 32 W N -0.196 121.085 121.300 -0.032 0.000 3.274 32 W HA 0.531 5.108 4.660 -0.137 0.000 0.353 32 W C -2.866 173.413 176.519 -0.400 0.000 1.147 32 W CA -2.143 55.089 57.345 -0.188 0.000 1.054 32 W CB 2.578 31.940 29.460 -0.162 0.000 1.510 32 W HN -0.017 8.123 8.180 -0.067 0.000 0.602 33 A N -3.107 119.500 122.820 -0.355 0.000 2.594 33 A HA 0.235 4.311 4.320 -0.810 -0.242 0.296 33 A C 0.126 177.564 177.584 -0.243 0.000 1.061 33 A CA -0.533 51.107 52.037 -0.661 0.000 0.689 33 A CB 2.887 21.163 19.000 -1.207 0.000 1.280 33 A HN -0.224 7.964 8.150 0.063 0.000 0.406 34 S N 1.293 116.938 115.700 -0.093 0.000 2.442 34 S HA -0.160 4.581 4.470 0.452 0.000 0.236 34 S C -0.047 174.612 174.600 0.097 0.000 1.007 34 S CA 2.238 60.493 58.200 0.092 0.000 0.965 34 S CB 0.129 63.080 63.200 -0.416 0.000 0.773 34 S HN 0.460 9.023 8.310 -0.205 -0.376 0.504 35 W N -4.426 116.854 121.300 -0.033 0.000 3.364 35 W HA 0.188 4.846 4.660 -0.004 0.000 0.397 35 W C -1.401 175.129 176.519 0.017 0.000 1.107 35 W CA -2.338 54.993 57.345 -0.024 0.000 1.892 35 W CB -1.008 28.408 29.460 -0.074 0.000 1.027 35 W HN -0.557 7.476 8.180 -0.171 0.045 0.761 36 C N 4.354 123.507 119.300 -0.245 0.000 2.322 36 C HA 0.505 4.834 4.460 -0.218 0.000 0.324 36 C C -1.616 173.360 174.990 -0.024 0.000 1.249 36 C CA -3.354 55.518 59.018 -0.244 0.000 1.453 36 C CB 1.952 29.445 27.740 -0.411 0.000 2.145 36 C HN -0.418 7.621 8.230 -0.141 0.107 0.466 37 P HA -0.042 4.418 4.420 0.067 0.000 0.215 37 P C 0.706 178.020 177.300 0.024 0.000 1.157 37 P CA 2.276 65.401 63.100 0.042 0.000 0.859 37 P CB 0.705 32.433 31.700 0.047 0.000 0.786 38 L N -4.102 117.127 121.223 0.011 0.000 2.456 38 L HA -0.159 4.186 4.340 0.007 0.000 0.224 38 L C 1.198 178.061 176.870 -0.011 0.000 1.148 38 L CA 1.766 56.611 54.840 0.008 0.000 0.825 38 L CB -0.561 41.512 42.059 0.024 0.000 0.937 38 L HN 0.074 8.308 8.230 0.006 0.000 0.450 39 C N -2.748 116.547 119.300 -0.007 0.000 2.519 39 C HA -0.019 4.402 4.460 -0.066 0.000 0.297 39 C C 2.490 177.454 174.990 -0.044 0.000 1.414 39 C CA 1.274 60.283 59.018 -0.015 0.000 1.893 39 C CB -0.464 27.328 27.740 0.086 0.000 2.134 39 C HN -0.773 7.269 8.230 -0.002 0.187 0.580 40 L N 0.915 122.183 121.223 0.075 0.000 2.043 40 L HA -0.347 4.081 4.340 0.148 0.000 0.212 40 L C 2.033 178.909 176.870 0.011 0.000 1.075 40 L CA 3.473 58.386 54.840 0.123 0.000 0.752 40 L CB -0.008 42.197 42.059 0.245 0.000 0.891 40 L HN 0.639 8.816 8.230 0.098 0.112 0.432 41 S N -3.662 112.036 115.700 -0.002 0.000 2.522 41 S HA -0.117 4.354 4.470 0.002 0.000 0.227 41 S C 0.510 175.046 174.600 -0.107 0.000 0.986 41 S CA 2.781 60.966 58.200 -0.025 0.000 0.929 41 S CB 0.043 63.243 63.200 -0.000 0.000 0.769 41 S HN -0.442 7.868 8.310 0.015 0.010 0.529 42 E N -0.477 119.619 120.200 -0.173 0.000 2.481 42 E HA 0.136 4.339 4.350 -0.245 0.000 0.198 42 E C 0.171 176.503 176.600 -0.448 0.000 1.027 42 E CA -0.521 55.715 56.400 -0.273 0.000 0.900 42 E CB 0.320 29.878 29.700 -0.236 0.000 0.993 42 E HN -0.370 7.692 8.360 -0.146 0.211 0.482 43 L N -0.032 120.886 121.223 -0.508 0.000 1.956 43 L HA -0.357 3.464 4.340 -0.865 0.000 0.216 43 L C 1.710 178.026 176.870 -0.923 0.000 1.073 43 L CA 4.064 58.412 54.840 -0.821 0.000 0.762 43 L CB -0.713 40.797 42.059 -0.915 0.000 0.889 43 L HN -0.542 7.289 8.230 -0.363 0.182 0.433 44 G N -4.408 103.874 108.800 -0.863 0.000 2.469 44 G HA2 -0.514 3.054 3.960 -0.654 0.000 0.219 44 G HA3 -0.514 3.290 3.960 -0.260 0.000 0.219 44 G C 0.837 175.497 174.900 -0.400 0.000 1.150 44 G CA 2.103 46.875 45.100 -0.546 0.000 0.763 44 G HN 0.031 7.900 8.290 -0.703 0.000 0.561 45 Q N 1.302 120.850 119.800 -0.421 0.000 2.045 45 Q HA -0.383 3.757 4.340 -0.333 0.000 0.206 45 Q C 2.315 177.851 176.000 -0.772 0.000 0.991 45 Q CA 3.336 58.825 55.803 -0.523 0.000 0.851 45 Q CB -0.451 27.934 28.738 -0.589 0.000 0.911 45 Q HN -0.027 7.999 8.270 -0.400 0.004 0.418 46 T N 1.520 115.616 114.554 -0.763 0.000 2.788 46 T HA -0.447 3.477 4.350 -0.709 0.000 0.268 46 T C 1.761 176.241 174.700 -0.366 0.000 1.044 46 T CA 5.185 66.914 62.100 -0.619 0.000 1.139 46 T CB -0.312 68.211 68.868 -0.575 0.000 0.867 46 T HN -0.314 7.503 8.240 -0.705 0.000 0.454 47 E N 1.400 121.375 120.200 -0.375 0.000 2.160 47 E HA -0.285 3.943 4.350 -0.204 0.000 0.195 47 E C 1.752 178.300 176.600 -0.087 0.000 0.991 47 E CA 2.522 58.788 56.400 -0.224 0.000 0.810 47 E CB -0.370 29.191 29.700 -0.232 0.000 0.742 47 E HN -0.232 7.736 8.360 -0.490 0.099 0.466 48 K N -2.805 117.560 120.400 -0.059 0.000 2.098 48 K HA -0.120 4.245 4.320 0.076 0.000 0.203 48 K C 2.676 179.419 176.600 0.238 0.000 1.051 48 K CA 2.288 58.630 56.287 0.091 0.000 0.957 48 K CB 0.317 32.892 32.500 0.125 0.000 0.738 48 K HN -0.516 7.508 8.250 -0.159 0.130 0.447 49 W N 0.400 121.664 121.300 -0.060 0.000 2.318 49 W HA -0.224 4.539 4.660 0.172 0.000 0.313 49 W C 2.725 179.056 176.519 -0.312 0.000 1.221 49 W CA 1.559 58.822 57.345 -0.136 0.000 1.266 49 W CB -1.131 28.123 29.460 -0.342 0.000 1.150 49 W HN 0.072 8.363 8.180 0.184 0.000 0.496 50 A N -4.777 118.012 122.820 -0.053 0.000 2.178 50 A HA -0.180 4.044 4.320 -0.159 0.000 0.218 50 A C 0.608 178.222 177.584 0.050 0.000 1.157 50 A CA 2.041 54.035 52.037 -0.071 0.000 0.689 50 A CB -0.747 18.206 19.000 -0.078 0.000 0.787 50 A HN -0.352 7.784 8.150 -0.024 0.000 0.465 51 Q N -4.459 115.398 119.800 0.095 0.000 2.246 51 Q HA 0.116 4.519 4.340 0.105 0.000 0.222 51 Q C -0.489 175.599 176.000 0.148 0.000 0.851 51 Q CA -0.588 55.282 55.803 0.112 0.000 0.945 51 Q CB 1.336 30.128 28.738 0.090 0.000 1.122 51 Q HN -0.451 7.665 8.270 0.107 0.218 0.508 52 D N 2.188 122.721 120.400 0.221 0.000 2.450 52 D HA -0.060 4.683 4.640 0.172 0.000 0.247 52 D C 1.041 177.451 176.300 0.185 0.000 1.162 52 D CA 1.095 55.236 54.000 0.235 0.000 0.879 52 D CB 1.530 42.556 40.800 0.376 0.000 1.163 52 D HN -0.529 7.790 8.370 0.245 0.199 0.472 53 A N 7.943 130.827 122.820 0.105 0.000 1.948 53 A HA -0.275 4.091 4.320 0.078 0.000 0.220 53 A C 2.122 179.733 177.584 0.044 0.000 1.177 53 A CA 2.865 54.943 52.037 0.068 0.000 0.636 53 A CB 0.033 19.056 19.000 0.039 0.000 0.815 53 A HN 0.554 8.759 8.150 0.091 0.000 0.449 54 K N -1.924 118.478 120.400 0.003 0.000 2.211 54 K HA -0.220 4.052 4.320 -0.079 0.000 0.203 54 K C 2.111 178.635 176.600 -0.126 0.000 1.050 54 K CA 2.665 58.894 56.287 -0.097 0.000 0.945 54 K CB -0.204 32.178 32.500 -0.196 0.000 0.732 54 K HN -0.601 7.857 8.250 0.014 -0.199 0.451 55 F N -0.621 119.306 119.950 -0.038 0.000 2.748 55 F HA -0.004 4.495 4.527 -0.046 0.000 0.299 55 F C 1.097 176.905 175.800 0.014 0.000 1.154 55 F CA 1.053 59.042 58.000 -0.019 0.000 1.446 55 F CB 0.065 39.073 39.000 0.013 0.000 1.112 55 F HN -0.166 8.082 8.300 0.182 0.161 0.584 56 S N -0.792 115.010 115.700 0.170 0.000 2.440 56 S HA -0.265 4.287 4.470 0.138 0.000 0.238 56 S C 0.624 175.278 174.600 0.091 0.000 1.010 56 S CA 2.972 61.244 58.200 0.119 0.000 0.972 56 S CB -0.339 62.906 63.200 0.075 0.000 0.774 56 S HN -0.459 7.735 8.310 0.131 0.195 0.501 57 S N -0.437 115.302 115.700 0.065 0.000 2.489 57 S HA -0.096 4.396 4.470 0.036 0.000 0.228 57 S C -1.395 173.247 174.600 0.070 0.000 0.995 57 S CA 2.061 60.285 58.200 0.039 0.000 0.934 57 S CB 0.905 64.099 63.200 -0.010 0.000 0.771 57 S HN -0.787 7.500 8.310 0.049 0.053 0.522 58 A N -0.168 122.734 122.820 0.136 0.000 2.442 58 A HA 0.245 4.725 4.320 0.128 -0.083 0.284 58 A C -1.922 175.808 177.584 0.243 0.000 1.058 58 A CA -0.960 51.182 52.037 0.176 0.000 0.738 58 A CB 2.152 21.257 19.000 0.175 0.000 1.242 58 A HN -0.368 7.708 8.150 0.173 0.179 0.421 59 N N 3.278 122.079 118.700 0.168 0.000 2.395 59 N HA -0.128 4.697 4.740 0.142 0.000 0.246 59 N C -1.393 174.197 175.510 0.133 0.000 1.246 59 N CA 1.249 54.385 53.050 0.143 0.000 0.879 59 N CB 0.823 39.380 38.487 0.116 0.000 1.098 59 N HN -0.091 8.371 8.380 0.136 0.000 0.444 60 L N 2.033 123.288 121.223 0.053 0.000 2.439 60 L HA 0.271 4.792 4.340 0.079 -0.134 0.270 60 L C -2.043 174.777 176.870 -0.083 0.000 0.972 60 L CA -0.835 53.998 54.840 -0.011 0.000 0.836 60 L CB 2.049 43.975 42.059 -0.221 0.000 1.255 60 L HN 0.147 8.407 8.230 0.048 0.000 0.404 61 I N -0.685 119.810 120.570 -0.124 0.000 3.006 61 I HA 0.572 4.592 4.170 -0.250 0.000 0.306 61 I C -2.631 173.307 176.117 -0.298 0.000 1.250 61 I CA -1.798 59.372 61.300 -0.217 0.000 0.996 61 I CB 3.673 41.562 38.000 -0.186 0.000 1.261 61 I HN 0.865 9.021 8.210 -0.091 0.000 0.442 62 T N -1.772 112.608 114.554 -0.291 0.000 2.922 62 T HA 0.801 5.133 4.350 -0.386 -0.214 0.281 62 T C -0.454 174.161 174.700 -0.141 0.000 1.005 62 T CA -2.735 59.217 62.100 -0.247 0.000 0.982 62 T CB 2.443 71.186 68.868 -0.208 0.000 1.158 62 T HN 0.747 8.713 8.240 -0.274 0.109 0.566 63 V N -1.758 118.118 119.914 -0.063 0.000 2.891 63 V HA 0.269 4.557 4.120 -0.096 -0.226 0.304 63 V C -2.654 173.306 176.094 -0.224 0.000 1.171 63 V CA -0.771 61.433 62.300 -0.161 0.000 0.943 63 V CB 4.448 36.033 31.823 -0.398 0.000 1.037 63 V HN 0.502 8.749 8.190 0.095 0.000 0.427 64 A N 4.914 127.558 122.820 -0.292 0.000 2.356 64 A HA 0.639 4.452 4.320 -0.845 0.000 0.323 64 A C -1.903 175.444 177.584 -0.395 0.000 1.119 64 A CA -2.384 49.289 52.037 -0.606 0.000 0.790 64 A CB 3.499 22.052 19.000 -0.745 0.000 1.273 64 A HN 0.832 8.760 8.150 -0.168 0.121 0.452 65 S N 0.058 115.483 115.700 -0.458 0.000 2.269 65 S HA 0.582 5.133 4.470 -0.155 -0.173 0.194 65 S C -2.079 172.347 174.600 -0.289 0.000 1.547 65 S CA -3.277 54.794 58.200 -0.213 0.000 1.186 65 S CB 0.269 63.511 63.200 0.070 0.000 1.069 65 S HN 0.303 8.220 8.310 -0.655 0.000 0.473 66 P HA 0.128 4.425 4.420 -0.425 -0.132 0.270 66 P C 0.317 177.543 177.300 -0.124 0.000 1.242 66 P CA 0.008 62.932 63.100 -0.294 0.000 0.768 66 P CB 0.006 31.590 31.700 -0.193 0.000 0.820 67 G N 4.008 112.745 108.800 -0.106 0.000 2.141 67 G HA2 -0.372 3.542 3.960 -0.076 0.000 0.231 67 G HA3 -0.372 3.566 3.960 -0.036 0.000 0.231 67 G C -1.446 173.487 174.900 0.056 0.000 0.984 67 G CA 0.149 45.221 45.100 -0.046 0.000 0.660 67 G HN 0.269 8.463 8.290 -0.160 0.000 0.525 68 F N 0.857 120.713 119.950 -0.157 0.000 2.563 68 F HA 0.523 4.986 4.527 -0.105 0.000 0.316 68 F C -0.686 175.056 175.800 -0.097 0.000 1.076 68 F CA -2.766 55.166 58.000 -0.113 0.000 0.921 68 F CB 2.434 41.384 39.000 -0.083 0.000 1.209 68 F HN -0.804 7.470 8.300 0.024 0.040 0.462 69 L N 3.029 123.807 121.223 -0.743 0.000 3.683 69 L HA -0.430 3.552 4.340 -0.598 0.000 0.053 69 L C -0.425 176.198 176.870 -0.410 0.000 4.276 69 L CA 2.813 57.311 54.840 -0.571 0.000 0.727 69 L CB -1.218 40.627 42.059 -0.355 0.000 3.467 69 L HN 0.691 8.370 8.230 -0.919 0.000 0.839 70 H N -3.861 114.906 119.070 -0.504 0.000 3.359 70 H HA 0.089 4.338 4.556 -0.512 0.000 0.258 70 H C -1.506 173.527 175.328 -0.490 0.000 1.164 70 H CA -0.720 54.892 56.048 -0.727 0.000 1.008 70 H CB 2.129 31.007 29.762 -1.474 0.000 2.548 70 H HN -0.083 8.072 8.280 -0.180 0.016 0.733 71 E N 0.539 120.661 120.200 -0.130 0.000 2.319 71 E HA 0.169 4.558 4.350 0.065 0.000 0.268 71 E C -0.523 175.969 176.600 -0.180 0.000 1.050 71 E CA -0.681 55.655 56.400 -0.107 0.000 0.878 71 E CB 1.978 31.500 29.700 -0.295 0.000 1.066 71 E HN -0.359 7.913 8.360 -0.147 0.000 0.406 72 K N 0.894 121.191 120.400 -0.171 0.000 2.285 72 K HA -0.204 4.056 4.320 -0.099 0.000 0.255 72 K C -0.201 176.347 176.600 -0.087 0.000 1.000 72 K CA 1.043 57.271 56.287 -0.099 0.000 0.887 72 K CB 0.387 32.877 32.500 -0.018 0.000 0.997 72 K HN 0.329 8.468 8.250 -0.185 0.000 0.510 73 K N -1.359 119.021 120.400 -0.034 0.000 2.126 73 K HA 0.004 4.295 4.320 -0.047 0.000 0.257 73 K C 0.013 176.633 176.600 0.033 0.000 1.007 73 K CA -0.572 55.703 56.287 -0.020 0.000 0.928 73 K CB 0.683 33.173 32.500 -0.017 0.000 1.013 73 K HN -0.162 8.073 8.250 -0.024 0.000 0.473 74 D N 0.683 121.097 120.400 0.024 0.000 2.515 74 D HA -0.376 4.317 4.640 0.088 0.000 0.232 74 D C 1.588 177.938 176.300 0.084 0.000 1.157 74 D CA 2.639 56.675 54.000 0.060 0.000 0.871 74 D CB 0.434 41.255 40.800 0.034 0.000 1.200 74 D HN 0.016 8.385 8.370 -0.001 0.000 0.466 75 G N 6.312 115.182 108.800 0.117 0.000 2.640 75 G HA2 -0.507 3.517 3.960 0.106 0.000 0.226 75 G HA3 -0.507 3.502 3.960 0.082 0.000 0.226 75 G C 0.474 175.456 174.900 0.136 0.000 1.222 75 G CA 1.287 46.452 45.100 0.109 0.000 0.729 75 G HN 0.291 8.877 8.290 0.138 -0.214 0.516 76 D N 2.679 123.166 120.400 0.145 0.000 2.110 76 D HA -0.019 4.710 4.640 0.147 0.000 0.202 76 D C 1.009 177.466 176.300 0.263 0.000 0.975 76 D CA 2.473 56.572 54.000 0.165 0.000 0.839 76 D CB 0.345 41.214 40.800 0.115 0.000 0.996 76 D HN -0.667 7.680 8.370 0.123 0.096 0.464 77 F N -0.100 119.920 119.950 0.116 0.000 2.154 77 F HA -0.548 4.092 4.527 0.189 0.000 0.301 77 F C 1.817 177.861 175.800 0.406 0.000 1.087 77 F CA 3.928 62.047 58.000 0.198 0.000 1.274 77 F CB 0.063 39.085 39.000 0.036 0.000 1.009 77 F HN -0.641 7.852 8.300 0.321 0.000 0.485 78 Q N -2.249 117.724 119.800 0.290 0.000 2.046 78 Q HA -0.378 4.111 4.340 0.249 0.000 0.200 78 Q C 1.914 178.020 176.000 0.177 0.000 0.975 78 Q CA 4.111 60.051 55.803 0.230 0.000 0.836 78 Q CB -0.341 28.523 28.738 0.209 0.000 0.896 78 Q HN 0.294 8.739 8.270 0.322 0.019 0.428 79 K N -1.240 119.258 120.400 0.164 0.000 2.283 79 K HA -0.337 4.020 4.320 0.061 0.000 0.202 79 K C 1.401 178.071 176.600 0.117 0.000 1.048 79 K CA 2.525 58.878 56.287 0.110 0.000 0.948 79 K CB -0.251 32.314 32.500 0.108 0.000 0.742 79 K HN -0.703 7.589 8.250 0.182 0.067 0.458 80 W N -0.972 120.313 121.300 -0.025 0.000 2.539 80 W HA -0.213 4.431 4.660 -0.027 0.000 0.281 80 W C 1.946 178.421 176.519 -0.072 0.000 1.220 80 W CA 1.968 59.290 57.345 -0.037 0.000 1.332 80 W CB 1.093 30.553 29.460 0.000 0.000 1.095 80 W HN -0.076 8.179 8.180 0.355 0.138 0.571 81 Y N 1.748 121.889 120.300 -0.264 0.000 2.457 81 Y HA -0.338 3.471 4.550 -1.235 0.000 0.292 81 Y C 0.888 176.561 175.900 -0.377 0.000 1.125 81 Y CA 2.318 60.064 58.100 -0.590 0.000 1.254 81 Y CB 0.079 38.309 38.460 -0.384 0.000 1.012 81 Y HN 0.117 8.445 8.280 0.260 0.108 0.555 82 A N -2.682 119.867 122.820 -0.451 0.000 2.209 82 A HA -0.122 3.809 4.320 -0.649 0.000 0.212 82 A C 0.052 177.377 177.584 -0.431 0.000 1.158 82 A CA 0.907 52.673 52.037 -0.452 0.000 0.742 82 A CB -0.448 18.442 19.000 -0.185 0.000 0.790 82 A HN -0.432 7.574 8.150 -0.183 0.034 0.472 83 G N -3.840 104.675 108.800 -0.474 0.000 3.575 83 G HA2 0.181 3.936 3.960 -0.343 0.000 0.273 83 G HA3 0.181 3.936 3.960 -0.341 0.000 0.273 83 G C 0.003 174.591 174.900 -0.519 0.000 1.053 83 G CA -0.300 44.552 45.100 -0.414 0.000 0.803 83 G HN -0.651 7.125 8.290 -0.542 0.189 0.528 84 L N -1.034 119.790 121.223 -0.665 0.000 2.592 84 L HA 0.046 4.024 4.340 -0.603 0.000 0.227 84 L C 0.061 176.264 176.870 -1.111 0.000 1.127 84 L CA -0.182 54.224 54.840 -0.722 0.000 0.884 84 L CB 0.219 41.987 42.059 -0.484 0.000 1.065 84 L HN -0.684 7.048 8.230 -0.718 0.067 0.457 85 N N -2.896 115.325 118.700 -0.798 0.000 2.776 85 N HA -0.332 4.130 4.740 -0.462 0.000 0.249 85 N C -1.371 173.681 175.510 -0.763 0.000 1.111 85 N CA 1.451 54.078 53.050 -0.705 0.000 0.711 85 N CB -1.287 36.818 38.487 -0.638 0.000 1.065 85 N HN 0.123 8.055 8.380 -0.618 0.077 0.556 86 Y N -4.488 115.631 120.300 -0.301 0.000 2.495 86 Y HA 0.433 5.117 4.550 -0.171 -0.237 0.362 86 Y C -1.585 174.176 175.900 -0.232 0.000 0.956 86 Y CA -3.589 54.369 58.100 -0.237 0.000 1.127 86 Y CB -1.206 37.126 38.460 -0.213 0.000 1.173 86 Y HN 0.058 7.974 8.280 -0.577 0.018 0.639 87 P HA -0.038 4.321 4.420 -0.101 0.000 0.230 87 P C -0.207 177.115 177.300 0.036 0.000 1.158 87 P CA 0.847 63.913 63.100 -0.058 0.000 0.769 87 P CB 0.259 31.918 31.700 -0.067 0.000 0.807 88 K N -2.063 118.370 120.400 0.054 0.000 2.593 88 K HA 0.266 4.647 4.320 0.101 0.000 0.208 88 K C -1.411 175.214 176.600 0.041 0.000 1.051 88 K CA -1.281 55.049 56.287 0.071 0.000 1.111 88 K CB -0.300 32.237 32.500 0.060 0.000 0.849 88 K HN -0.534 7.804 8.250 0.052 -0.057 0.479 89 L N 1.174 122.430 121.223 0.056 0.000 2.276 89 L HA 0.408 4.684 4.340 -0.107 0.000 0.286 89 L C -2.744 174.081 176.870 -0.074 0.000 1.024 89 L CA -4.331 50.496 54.840 -0.021 0.000 0.826 89 L CB 2.250 44.324 42.059 0.024 0.000 1.211 89 L HN -0.831 7.388 8.230 0.113 0.079 0.422 90 P HA 0.062 4.060 4.420 -0.704 0.000 0.269 90 P C -2.156 174.969 177.300 -0.291 0.000 1.263 90 P CA -0.515 62.277 63.100 -0.514 0.000 0.813 90 P CB -0.047 31.249 31.700 -0.673 0.000 0.868 91 V N 5.972 125.775 119.914 -0.185 0.000 2.447 91 V HA 0.317 4.485 4.120 -0.003 -0.050 0.292 91 V C -1.132 174.934 176.094 -0.047 0.000 1.021 91 V CA -1.845 60.424 62.300 -0.053 0.000 0.850 91 V CB 2.690 34.494 31.823 -0.031 0.000 1.005 91 V HN -0.116 7.965 8.190 -0.183 0.000 0.426 92 V N 8.211 128.094 119.914 -0.052 0.000 2.408 92 V HA 0.165 4.406 4.120 -0.006 -0.125 0.267 92 V C 0.214 176.288 176.094 -0.033 0.000 1.047 92 V CA -0.442 61.838 62.300 -0.034 0.000 0.937 92 V CB 0.381 32.173 31.823 -0.050 0.000 0.999 92 V HN 0.641 8.673 8.190 -0.069 0.116 0.472 93 T N 5.199 119.751 114.554 -0.003 0.000 2.919 93 T HA -0.026 4.394 4.350 -0.054 -0.102 0.302 93 T C -0.513 174.169 174.700 -0.030 0.000 1.031 93 T CA 0.080 62.171 62.100 -0.016 0.000 1.127 93 T CB 1.108 69.995 68.868 0.032 0.000 0.952 93 T HN 0.787 9.039 8.240 0.021 0.000 0.540 94 D N 2.936 123.299 120.400 -0.062 0.000 2.363 94 D HA 0.256 4.875 4.640 -0.035 0.000 0.258 94 D C -1.175 175.077 176.300 -0.080 0.000 1.259 94 D CA -1.081 52.888 54.000 -0.052 0.000 0.921 94 D CB 2.902 43.689 40.800 -0.022 0.000 1.201 94 D HN -0.210 8.097 8.370 -0.106 0.000 0.524 95 N N 4.452 123.113 118.700 -0.065 0.000 2.380 95 N HA -0.255 4.585 4.740 -0.067 -0.141 0.292 95 N C 0.994 176.438 175.510 -0.110 0.000 1.302 95 N CA 1.061 54.070 53.050 -0.069 0.000 1.007 95 N CB -1.478 36.983 38.487 -0.043 0.000 1.408 95 N HN 0.410 8.763 8.380 -0.044 0.000 0.487 96 G N 1.382 110.099 108.800 -0.137 0.000 2.163 96 G HA2 -0.289 3.564 3.960 -0.179 0.000 0.213 96 G HA3 -0.289 3.523 3.960 -0.248 0.000 0.213 96 G C -0.071 174.443 174.900 -0.643 0.000 0.991 96 G CA -0.394 44.543 45.100 -0.272 0.000 0.653 96 G HN 0.054 8.288 8.290 -0.094 0.000 0.518 97 G N 0.686 109.258 108.800 -0.381 0.000 2.370 97 G HA2 -0.395 3.526 3.960 -0.065 0.000 0.295 97 G HA3 -0.395 3.233 3.960 -0.554 0.000 0.295 97 G C 0.558 175.249 174.900 -0.348 0.000 1.045 97 G CA 0.399 45.287 45.100 -0.352 0.000 1.199 97 G HN 0.290 8.308 8.290 -0.186 0.161 0.513 98 T N 1.691 116.137 114.554 -0.180 0.000 2.770 98 T HA -0.263 3.983 4.350 -0.172 0.000 0.263 98 T C 1.007 175.682 174.700 -0.042 0.000 1.039 98 T CA 3.987 66.014 62.100 -0.121 0.000 1.142 98 T CB 0.176 69.002 68.868 -0.071 0.000 0.868 98 T HN -0.570 7.738 8.240 -0.133 -0.148 0.435 99 I N 0.084 120.679 120.570 0.043 0.000 2.193 99 I HA -0.355 3.870 4.170 0.092 0.000 0.240 99 I C 1.189 177.382 176.117 0.125 0.000 1.084 99 I CA 3.860 65.244 61.300 0.140 0.000 1.365 99 I CB -0.520 37.635 38.000 0.258 0.000 1.064 99 I HN -0.399 8.254 8.210 0.047 -0.415 0.410 100 A N -1.917 120.975 122.820 0.121 0.000 1.892 100 A HA -0.420 3.424 4.320 -0.793 0.000 0.218 100 A C 2.255 179.767 177.584 -0.121 0.000 1.188 100 A CA 3.286 55.199 52.037 -0.207 0.000 0.631 100 A CB -1.106 17.913 19.000 0.032 0.000 0.822 100 A HN -0.089 8.197 8.150 0.227 0.000 0.447 101 Q N -2.053 117.723 119.800 -0.039 0.000 2.170 101 Q HA -0.285 4.075 4.340 0.034 0.000 0.203 101 Q C 2.436 178.411 176.000 -0.041 0.000 0.976 101 Q CA 2.803 58.587 55.803 -0.031 0.000 0.858 101 Q CB -0.044 28.622 28.738 -0.121 0.000 0.907 101 Q HN -0.271 7.960 8.270 -0.065 0.000 0.433 102 S N -0.719 114.958 115.700 -0.038 0.000 2.428 102 S HA -0.195 4.263 4.470 -0.020 0.000 0.230 102 S C 1.136 175.728 174.600 -0.014 0.000 1.014 102 S CA 2.881 61.071 58.200 -0.017 0.000 0.957 102 S CB 0.110 63.311 63.200 0.002 0.000 0.784 102 S HN -0.583 7.591 8.310 -0.038 0.113 0.499 103 L N -2.408 118.792 121.223 -0.038 0.000 2.640 103 L HA 0.096 4.433 4.340 -0.005 0.000 0.230 103 L C -0.884 175.929 176.870 -0.094 0.000 1.123 103 L CA -0.076 54.737 54.840 -0.045 0.000 0.900 103 L CB -0.039 42.004 42.059 -0.026 0.000 1.146 103 L HN -0.371 7.685 8.230 -0.062 0.137 0.484 104 N N -4.546 114.095 118.700 -0.098 0.000 2.726 104 N HA -0.390 4.314 4.740 -0.060 0.000 0.253 104 N C -1.345 174.064 175.510 -0.169 0.000 1.059 104 N CA 0.779 53.774 53.050 -0.092 0.000 0.701 104 N CB -2.169 36.285 38.487 -0.056 0.000 0.899 104 N HN -0.331 7.802 8.380 -0.080 0.198 0.548 105 I N -1.078 119.331 120.570 -0.269 0.000 2.361 105 I HA 0.224 4.157 4.170 -0.396 0.000 0.282 105 I C -0.906 174.949 176.117 -0.437 0.000 1.075 105 I CA -2.308 58.722 61.300 -0.450 0.000 1.205 105 I CB -2.257 35.242 38.000 -0.834 0.000 1.406 105 I HN 0.333 8.290 8.210 -0.231 0.115 0.481 106 S N 4.798 120.278 115.700 -0.367 0.000 2.497 106 S HA 0.019 4.383 4.470 -0.177 0.000 0.218 106 S C -0.736 173.625 174.600 -0.398 0.000 1.023 106 S CA 0.444 58.481 58.200 -0.273 0.000 0.913 106 S CB 0.702 63.833 63.200 -0.115 0.000 0.800 106 S HN 0.238 8.370 8.310 -0.297 0.000 0.505 107 V N -1.200 118.411 119.914 -0.506 0.000 2.435 107 V HA 0.147 4.166 4.120 -0.169 0.000 0.290 107 V C -2.024 173.736 176.094 -0.558 0.000 1.030 107 V CA -1.792 60.294 62.300 -0.355 0.000 0.881 107 V CB 1.005 32.742 31.823 -0.143 0.000 0.983 107 V HN -0.679 7.232 8.190 -0.465 0.000 0.445 108 Y N 4.246 124.540 120.300 -0.009 0.000 2.524 108 Y HA 0.275 4.841 4.550 0.026 0.000 0.344 108 Y C -1.417 174.458 175.900 -0.042 0.000 1.012 108 Y CA -2.745 55.334 58.100 -0.034 0.000 1.068 108 Y CB 1.109 39.489 38.460 -0.134 0.000 1.249 108 Y HN -0.072 8.249 8.280 0.069 0.000 0.468 109 P HA 0.210 4.991 4.420 0.335 -0.160 0.282 109 P C -1.507 175.921 177.300 0.212 0.000 1.286 109 P CA -0.824 62.413 63.100 0.228 0.000 0.777 109 P CB 1.510 33.308 31.700 0.163 0.000 1.184 110 S N -2.741 113.099 115.700 0.232 0.000 2.615 110 S HA 0.194 5.077 4.470 0.297 -0.236 0.269 110 S C -2.013 172.713 174.600 0.210 0.000 1.161 110 S CA 0.153 58.515 58.200 0.270 0.000 0.817 110 S CB 3.360 66.677 63.200 0.196 0.000 1.131 110 S HN -0.191 8.229 8.310 0.184 0.000 0.467 111 W N -1.499 119.955 121.300 0.256 0.000 3.062 111 W HA 0.501 5.470 4.660 0.208 -0.184 0.336 111 W C -1.516 175.140 176.519 0.230 0.000 1.224 111 W CA -0.629 56.847 57.345 0.219 0.000 1.159 111 W CB 4.794 34.350 29.460 0.161 0.000 1.454 111 W HN 0.887 9.247 8.180 0.459 0.095 0.569 112 A N -0.455 122.640 122.820 0.457 0.000 2.522 112 A HA 0.468 5.175 4.320 0.290 -0.212 0.290 112 A C -2.721 175.019 177.584 0.260 0.000 1.047 112 A CA 0.133 52.363 52.037 0.321 0.000 0.935 112 A CB 2.161 21.360 19.000 0.331 0.000 1.451 112 A HN 0.473 8.930 8.150 0.513 0.000 0.398 113 L N 5.807 127.163 121.223 0.222 0.000 2.292 113 L HA 0.896 5.566 4.340 0.198 -0.212 0.284 113 L C -1.890 175.056 176.870 0.126 0.000 1.065 113 L CA -1.043 53.903 54.840 0.176 0.000 0.806 113 L CB 3.010 45.158 42.059 0.148 0.000 1.175 113 L HN 0.401 8.656 8.230 0.209 0.101 0.431 114 I N 3.912 124.548 120.570 0.110 0.000 2.411 114 I HA 0.489 4.827 4.170 0.077 -0.121 0.284 114 I C 0.101 176.259 176.117 0.069 0.000 1.012 114 I CA -3.310 58.039 61.300 0.082 0.000 1.119 114 I CB 0.687 38.731 38.000 0.074 0.000 1.261 114 I HN 0.918 9.091 8.210 0.119 0.109 0.448 115 G N 5.926 114.760 108.800 0.057 0.000 2.670 115 G HA2 -0.168 3.821 3.960 0.049 0.000 0.233 115 G HA3 -0.168 3.816 3.960 0.040 0.000 0.233 115 G C 0.563 175.490 174.900 0.044 0.000 1.251 115 G CA 0.181 45.309 45.100 0.047 0.000 0.849 115 G HN 0.312 8.635 8.290 0.056 0.000 0.588 116 K N 0.954 121.378 120.400 0.040 0.000 2.152 116 K HA -0.415 4.065 4.320 0.043 -0.134 0.206 116 K C 0.935 177.554 176.600 0.032 0.000 1.048 116 K CA 2.565 58.874 56.287 0.037 0.000 0.933 116 K CB -0.255 32.264 32.500 0.033 0.000 0.721 116 K HN 0.408 8.681 8.250 0.038 0.000 0.447 117 D N -2.891 117.527 120.400 0.029 0.000 2.309 117 D HA -0.216 4.438 4.640 0.023 0.000 0.212 117 D C 0.477 176.791 176.300 0.024 0.000 0.968 117 D CA 2.059 56.073 54.000 0.025 0.000 0.882 117 D CB 0.123 40.936 40.800 0.022 0.000 0.918 117 D HN -0.135 8.229 8.370 0.029 0.023 0.503 118 G N -2.209 106.607 108.800 0.028 0.000 2.159 118 G HA2 -0.340 3.637 3.960 0.029 0.000 0.227 118 G HA3 -0.340 3.630 3.960 0.018 0.000 0.227 118 G C -1.678 173.237 174.900 0.025 0.000 0.986 118 G CA -0.068 45.047 45.100 0.025 0.000 0.651 118 G HN -0.224 7.884 8.290 0.033 0.202 0.523 119 D N -0.871 119.546 120.400 0.029 0.000 2.268 119 D HA 0.125 4.781 4.640 0.026 0.000 0.249 119 D C -0.838 175.486 176.300 0.040 0.000 1.008 119 D CA -0.729 53.289 54.000 0.030 0.000 0.939 119 D CB 2.468 43.283 40.800 0.026 0.000 1.170 119 D HN -0.500 7.840 8.370 0.030 0.048 0.468 120 V N 0.575 120.514 119.914 0.043 0.000 2.901 120 V HA -0.269 3.891 4.120 0.066 0.000 0.307 120 V C -0.383 175.743 176.094 0.053 0.000 1.084 120 V CA 1.681 64.014 62.300 0.055 0.000 1.184 120 V CB 0.918 32.772 31.823 0.053 0.000 0.941 120 V HN 0.361 8.573 8.190 0.036 0.000 0.493 121 Q N 6.226 126.064 119.800 0.064 0.000 2.459 121 Q HA 0.201 4.568 4.340 0.045 0.000 0.260 121 Q C -0.549 175.487 176.000 0.060 0.000 0.828 121 Q CA 0.293 56.131 55.803 0.057 0.000 0.987 121 Q CB 4.019 32.793 28.738 0.061 0.000 1.216 121 Q HN 0.708 9.025 8.270 0.079 0.000 0.558 122 R N -4.886 115.663 120.500 0.081 0.000 2.753 122 R HA 0.246 4.627 4.340 0.068 0.000 0.272 122 R C -3.147 173.226 176.300 0.122 0.000 1.034 122 R CA -0.090 56.061 56.100 0.084 0.000 0.869 122 R CB 2.697 33.039 30.300 0.071 0.000 1.264 122 R HN -0.513 7.815 8.270 0.096 0.000 0.481 123 I N 1.079 121.719 120.570 0.117 0.000 2.571 123 I HA 0.262 4.704 4.170 0.212 -0.145 0.286 123 I C -1.339 174.862 176.117 0.141 0.000 1.134 123 I CA -0.476 60.915 61.300 0.151 0.000 1.052 123 I CB 2.949 41.018 38.000 0.115 0.000 1.237 123 I HN 0.293 8.557 8.210 0.089 0.000 0.435 124 V N 6.761 126.799 119.914 0.207 0.000 2.630 124 V HA 0.231 4.421 4.120 0.116 0.000 0.305 124 V C -0.969 175.246 176.094 0.200 0.000 1.046 124 V CA -1.623 60.785 62.300 0.180 0.000 0.934 124 V CB 3.256 35.184 31.823 0.175 0.000 1.003 124 V HN -0.088 8.177 8.190 0.296 0.103 0.451 125 K N 4.393 124.868 120.400 0.126 0.000 2.559 125 K HA 0.363 4.732 4.320 0.081 0.000 0.236 125 K C -0.957 175.711 176.600 0.114 0.000 1.185 125 K CA -0.899 55.439 56.287 0.085 0.000 1.157 125 K CB -1.090 31.420 32.500 0.016 0.000 1.782 125 K HN 0.447 8.755 8.250 0.097 0.000 0.419 126 G N 1.488 110.414 108.800 0.211 0.000 2.435 126 G HA2 -0.102 4.001 3.960 0.160 0.000 0.228 126 G HA3 -0.102 3.958 3.960 0.167 0.000 0.228 126 G C -2.316 172.804 174.900 0.367 0.000 1.198 126 G CA 0.529 45.757 45.100 0.214 0.000 0.948 126 G HN -0.682 7.745 8.290 0.303 0.044 0.487 127 S N -0.412 115.471 115.700 0.305 0.000 2.652 127 S HA 0.273 5.230 4.470 0.812 0.000 0.252 127 S C -0.463 174.290 174.600 0.254 0.000 1.219 127 S CA -1.094 57.356 58.200 0.417 0.000 1.151 127 S CB -0.575 62.785 63.200 0.266 0.000 1.080 127 S HN -0.034 8.398 8.310 0.204 0.000 0.481 128 I N 1.132 121.772 120.570 0.116 0.000 3.381 128 I HA 0.110 4.457 4.170 0.026 -0.161 0.275 128 I C -1.091 175.177 176.117 0.252 0.000 1.252 128 I CA 0.127 61.436 61.300 0.016 0.000 1.292 128 I CB 0.785 38.622 38.000 -0.271 0.000 1.396 128 I HN -0.016 8.177 8.210 -0.028 0.000 0.637 129 N N -0.182 118.645 118.700 0.212 0.000 2.643 129 N HA 0.264 5.310 4.740 0.510 0.000 0.305 129 N C 0.677 176.351 175.510 0.274 0.000 1.283 129 N CA -1.513 51.748 53.050 0.352 0.000 0.946 129 N CB 1.512 40.099 38.487 0.167 0.000 1.149 129 N HN -0.378 8.272 8.380 0.072 -0.227 0.600 130 E N 0.678 121.047 120.200 0.282 0.000 1.997 130 E HA -0.405 3.519 4.350 -0.710 0.000 0.201 130 E C 1.670 178.081 176.600 -0.316 0.000 1.011 130 E CA 4.267 60.580 56.400 -0.146 0.000 0.847 130 E CB -0.490 29.251 29.700 0.068 0.000 0.787 130 E HN 0.493 9.080 8.360 0.378 0.000 0.472 131 A N -1.885 120.837 122.820 -0.163 0.000 1.927 131 A HA -0.303 3.888 4.320 -0.215 0.000 0.220 131 A C 2.268 179.733 177.584 -0.199 0.000 1.185 131 A CA 3.073 55.005 52.037 -0.175 0.000 0.639 131 A CB -1.038 17.903 19.000 -0.098 0.000 0.820 131 A HN 0.089 8.195 8.150 -0.073 0.000 0.451 132 Q N -1.181 118.525 119.800 -0.156 0.000 2.077 132 Q HA -0.395 3.870 4.340 -0.125 0.000 0.206 132 Q C 2.328 178.186 176.000 -0.237 0.000 0.989 132 Q CA 2.991 58.702 55.803 -0.154 0.000 0.853 132 Q CB -0.290 28.390 28.738 -0.097 0.000 0.907 132 Q HN 0.054 8.249 8.270 -0.105 0.012 0.418 133 A N -0.290 122.320 122.820 -0.350 0.000 1.902 133 A HA -0.378 3.732 4.320 -0.351 0.000 0.217 133 A C 1.792 179.125 177.584 -0.417 0.000 1.181 133 A CA 3.371 55.160 52.037 -0.414 0.000 0.623 133 A CB -0.681 18.002 19.000 -0.528 0.000 0.818 133 A HN -0.243 7.596 8.150 -0.378 0.084 0.443 134 L N -1.877 119.064 121.223 -0.470 0.000 2.012 134 L HA -0.390 3.638 4.340 -0.520 0.000 0.210 134 L C 2.502 179.213 176.870 -0.266 0.000 1.073 134 L CA 2.910 57.502 54.840 -0.414 0.000 0.748 134 L CB -1.508 40.338 42.059 -0.355 0.000 0.891 134 L HN -0.555 7.309 8.230 -0.482 0.077 0.431 135 A N -1.244 121.450 122.820 -0.210 0.000 1.968 135 A HA -0.217 4.023 4.320 -0.133 0.000 0.217 135 A C 2.313 179.818 177.584 -0.130 0.000 1.169 135 A CA 2.828 54.777 52.037 -0.147 0.000 0.638 135 A CB -0.694 18.235 19.000 -0.118 0.000 0.812 135 A HN -0.169 7.849 8.150 -0.220 0.000 0.446 136 L N -1.602 119.530 121.223 -0.152 0.000 2.131 136 L HA -0.255 4.190 4.340 -0.093 -0.161 0.210 136 L C 1.548 178.361 176.870 -0.095 0.000 1.092 136 L CA 2.594 57.362 54.840 -0.121 0.000 0.759 136 L CB 0.272 42.238 42.059 -0.156 0.000 0.903 136 L HN -0.189 7.842 8.230 -0.189 0.085 0.435 137 I N -4.376 116.120 120.570 -0.122 0.000 2.628 137 I HA -0.338 3.805 4.170 -0.044 0.000 0.255 137 I C 1.379 177.446 176.117 -0.082 0.000 1.119 137 I CA 2.181 63.429 61.300 -0.087 0.000 1.448 137 I CB 0.283 38.216 38.000 -0.112 0.000 1.133 137 I HN -0.379 7.708 8.210 -0.175 0.019 0.438 138 R N -1.205 119.229 120.500 -0.110 0.000 2.139 138 R HA -0.298 3.990 4.340 -0.085 0.000 0.243 138 R C 0.022 176.285 176.300 -0.062 0.000 1.145 138 R CA 2.258 58.305 56.100 -0.090 0.000 0.976 138 R CB 0.496 30.734 30.300 -0.102 0.000 0.866 138 R HN -0.381 7.803 8.270 -0.144 0.000 0.449 139 D N -4.733 115.632 120.400 -0.058 0.000 2.646 139 D HA 0.402 5.022 4.640 -0.034 0.000 0.245 139 D C -1.350 174.932 176.300 -0.029 0.000 1.099 139 D CA -3.013 50.963 54.000 -0.040 0.000 0.849 139 D CB 3.432 44.208 40.800 -0.040 0.000 1.448 139 D HN -0.627 7.679 8.370 -0.070 0.022 0.489 140 P HA -0.022 4.397 4.420 -0.002 0.000 0.221 140 P C -0.692 176.606 177.300 -0.005 0.000 1.150 140 P CA 1.293 64.389 63.100 -0.006 0.000 0.800 140 P CB 0.782 32.481 31.700 -0.001 0.000 0.787 141 N N -2.068 116.626 118.700 -0.010 0.000 2.279 141 N HA -0.001 4.738 4.740 -0.002 0.000 0.226 141 N C -1.142 174.359 175.510 -0.015 0.000 1.126 141 N CA -0.826 52.219 53.050 -0.008 0.000 0.846 141 N CB 1.010 39.493 38.487 -0.007 0.000 1.050 141 N HN -0.609 7.956 8.380 -0.014 -0.193 0.502 142 A N 0.958 123.764 122.820 -0.023 0.000 2.666 142 A HA 0.034 4.335 4.320 -0.033 0.000 0.312 142 A C -0.804 176.760 177.584 -0.034 0.000 1.471 142 A CA -0.486 51.530 52.037 -0.035 0.000 1.134 142 A CB -0.424 18.545 19.000 -0.052 0.000 1.129 142 A HN -0.802 7.156 8.150 -0.023 0.178 0.539 143 D N -0.066 120.320 120.400 -0.024 0.000 10.912 143 D HA -0.309 4.323 4.640 -0.012 0.000 0.354 143 D C -2.017 174.280 176.300 -0.005 0.000 3.124 143 D CA 1.085 55.074 54.000 -0.018 0.000 2.650 143 D CB 1.024 41.804 40.800 -0.034 0.000 1.178 143 D HN -0.151 8.207 8.370 -0.021 0.000 0.937 144 L N 0.000 121.228 121.223 0.008 0.000 2.949 144 L HA 0.000 4.358 4.340 0.030 0.000 0.249 144 L CA 0.000 54.855 54.840 0.025 0.000 0.813 144 L CB 0.000 42.072 42.059 0.022 0.000 0.961 144 L HN 0.000 8.234 8.230 0.006 0.000 0.502