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 2rnn_1_A DATA FIRST_RESID -3 DATA SEQUENCE GSHXMINLED YWEDETPGPD REPTNELRNE VEETITLMEL LKVSELKDIC DATA SEQUENCE RSVSFPVSGR KAVLQDLIRN FLQNALVVGK SDPYRVQAVK FLIERIRKNE DATA SEQUENCE PLPVYKDLWN ALRKG 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.993 3.960 0.056 0.000 0.244 -3 G C 0.000 174.944 174.900 0.073 0.000 0.946 -3 G CA 0.000 45.131 45.100 0.051 0.000 0.502 -2 S N -1.483 114.295 115.700 0.131 0.000 2.733 -2 S HA 0.191 4.697 4.470 0.060 0.000 0.247 -2 S C -0.285 174.363 174.600 0.079 0.000 1.043 -2 S CA 0.103 58.361 58.200 0.097 0.000 1.066 -2 S CB 1.468 64.720 63.200 0.087 0.000 1.045 -2 S HN 0.037 8.467 8.310 0.201 0.000 0.586 2 I N -1.045 119.491 120.570 -0.056 0.000 3.600 2 I HA 0.183 4.266 4.170 -0.144 0.000 0.302 2 I C -2.113 173.999 176.117 -0.009 0.000 1.175 2 I CA -1.410 59.833 61.300 -0.094 0.000 1.059 2 I CB 1.319 39.225 38.000 -0.157 0.000 1.359 2 I HN -0.959 7.129 8.210 -0.018 0.111 0.468 3 N N -1.556 117.177 118.700 0.056 0.000 3.134 3 N HA 0.137 4.926 4.740 0.081 0.000 0.235 3 N C 0.471 176.101 175.510 0.201 0.000 1.092 3 N CA -0.311 52.800 53.050 0.102 0.000 1.038 3 N CB 2.021 40.550 38.487 0.070 0.000 1.684 3 N HN -0.315 8.108 8.380 0.071 0.000 0.551 4 L N -0.125 121.220 121.223 0.203 0.000 2.141 4 L HA -0.017 4.576 4.340 0.421 0.000 0.209 4 L C 0.693 177.737 176.870 0.290 0.000 1.094 4 L CA 2.269 57.300 54.840 0.319 0.000 0.763 4 L CB 0.045 42.265 42.059 0.268 0.000 0.908 4 L HN 0.478 8.796 8.230 0.148 0.000 0.437 5 E N -1.515 118.775 120.200 0.149 0.000 2.437 5 E HA 0.023 4.407 4.350 0.056 0.000 0.189 5 E C -0.563 176.106 176.600 0.114 0.000 1.054 5 E CA 1.026 57.478 56.400 0.086 0.000 0.874 5 E CB -0.025 29.693 29.700 0.029 0.000 1.011 5 E HN -0.560 8.138 8.360 0.122 -0.265 0.474 6 D N -1.183 119.320 120.400 0.173 0.000 2.822 6 D HA 0.100 4.826 4.640 0.143 0.000 0.327 6 D C -1.932 174.538 176.300 0.284 0.000 1.577 6 D CA -0.030 54.072 54.000 0.170 0.000 0.785 6 D CB 1.085 41.950 40.800 0.108 0.000 1.199 6 D HN -0.453 7.831 8.370 0.216 0.216 0.443 7 Y N -1.964 118.413 120.300 0.129 0.000 3.321 7 Y HA 0.134 4.726 4.550 0.070 0.000 0.234 7 Y C -1.915 174.054 175.900 0.115 0.000 0.930 7 Y CA -0.261 57.896 58.100 0.095 0.000 1.217 7 Y CB 0.208 38.701 38.460 0.056 0.000 1.278 7 Y HN -0.824 7.655 8.280 0.332 0.000 0.689 8 W N 0.181 121.450 121.300 -0.051 0.000 2.996 8 W HA -0.020 4.562 4.660 -0.130 0.000 0.270 8 W C -1.238 175.206 176.519 -0.125 0.000 1.280 8 W CA 0.768 58.056 57.345 -0.095 0.000 1.549 8 W CB 0.692 30.134 29.460 -0.030 0.000 1.079 8 W HN -0.188 8.183 8.180 0.318 0.000 0.629 9 E N -3.479 116.778 120.200 0.096 0.000 2.552 9 E HA 0.028 4.342 4.350 -0.060 0.000 0.297 9 E C -2.039 174.584 176.600 0.037 0.000 1.038 9 E CA -0.333 56.090 56.400 0.038 0.000 0.856 9 E CB 1.535 31.310 29.700 0.126 0.000 1.222 9 E HN -0.694 7.737 8.360 0.118 0.000 0.422 10 D N 1.436 121.839 120.400 0.005 0.000 2.602 10 D HA 0.046 4.710 4.640 0.040 0.000 0.265 10 D C -0.329 175.980 176.300 0.015 0.000 1.454 10 D CA 0.295 54.310 54.000 0.026 0.000 0.795 10 D CB 0.932 41.757 40.800 0.042 0.000 1.140 10 D HN 0.272 8.626 8.370 -0.026 0.000 0.486 11 E N -2.482 117.722 120.200 0.005 0.000 2.660 11 E HA -0.361 3.988 4.350 -0.002 0.000 0.260 11 E C -0.905 175.695 176.600 -0.001 0.000 1.122 11 E CA 0.509 56.911 56.400 0.002 0.000 0.755 11 E CB -0.931 28.775 29.700 0.010 0.000 1.345 11 E HN -0.113 8.249 8.360 0.003 0.000 0.421 12 T N 0.209 114.759 114.554 -0.006 0.000 2.939 12 T HA -0.148 4.207 4.350 0.008 0.000 0.319 12 T C -1.260 173.436 174.700 -0.006 0.000 1.082 12 T CA -0.564 61.535 62.100 -0.002 0.000 1.133 12 T CB 0.862 69.726 68.868 -0.007 0.000 1.019 12 T HN -0.334 7.863 8.240 -0.014 0.034 0.548 13 P HA 0.091 4.510 4.420 -0.003 0.000 0.275 13 P C -1.325 175.971 177.300 -0.007 0.000 1.270 13 P CA -0.512 62.587 63.100 -0.002 0.000 0.791 13 P CB 0.740 32.441 31.700 0.002 0.000 1.089 14 G N -0.927 107.869 108.800 -0.007 0.000 4.662 14 G HA2 0.211 4.162 3.960 -0.014 0.000 0.328 14 G HA3 0.211 4.163 3.960 -0.012 0.000 0.328 14 G C -1.665 173.230 174.900 -0.009 0.000 1.451 14 G CA -0.739 44.355 45.100 -0.011 0.000 1.154 14 G HN 0.373 8.661 8.290 -0.005 0.000 0.547 15 P HA 0.253 4.671 4.420 -0.002 0.000 0.273 15 P C -1.513 175.781 177.300 -0.010 0.000 1.250 15 P CA -0.742 62.355 63.100 -0.005 0.000 0.793 15 P CB 1.878 33.577 31.700 -0.001 0.000 1.011 16 D N -3.080 117.315 120.400 -0.008 0.000 2.594 16 D HA 0.105 4.733 4.640 -0.020 0.000 0.256 16 D C -0.214 176.081 176.300 -0.008 0.000 1.393 16 D CA 0.144 54.135 54.000 -0.014 0.000 0.797 16 D CB 0.758 41.548 40.800 -0.016 0.000 1.110 16 D HN 0.153 8.520 8.370 -0.004 0.000 0.495 17 R N -2.656 117.842 120.500 -0.004 0.000 2.342 17 R HA 0.085 4.424 4.340 -0.001 0.000 0.204 17 R C -0.114 176.186 176.300 0.000 0.000 0.882 17 R CA 0.099 56.199 56.100 -0.001 0.000 1.041 17 R CB 0.326 30.627 30.300 0.002 0.000 1.188 17 R HN -0.384 7.884 8.270 -0.003 0.000 0.598 18 E N 2.483 122.683 120.200 0.000 0.000 2.167 18 E HA 0.263 4.614 4.350 0.003 0.000 0.284 18 E C -1.622 174.979 176.600 0.001 0.000 1.016 18 E CA -3.185 53.216 56.400 0.003 0.000 0.817 18 E CB 0.701 30.404 29.700 0.005 0.000 1.080 18 E HN -0.225 8.134 8.360 -0.000 0.000 0.397 19 P HA 0.103 4.522 4.420 -0.001 0.000 0.271 19 P C -1.328 175.975 177.300 0.006 0.000 1.218 19 P CA -0.735 62.367 63.100 0.002 0.000 0.780 19 P CB 0.864 32.565 31.700 0.003 0.000 0.901 20 T N 2.496 117.053 114.554 0.005 0.000 2.823 20 T HA 0.166 4.526 4.350 0.016 0.000 0.279 20 T C 0.527 175.234 174.700 0.012 0.000 0.998 20 T CA -0.929 61.178 62.100 0.011 0.000 0.994 20 T CB 2.688 71.560 68.868 0.007 0.000 0.960 20 T HN -0.149 8.092 8.240 0.002 0.000 0.448 21 N N 4.896 123.607 118.700 0.018 0.000 2.094 21 N HA -0.408 4.339 4.740 0.012 0.000 0.191 21 N C 1.011 176.530 175.510 0.014 0.000 1.023 21 N CA 3.927 56.986 53.050 0.016 0.000 0.857 21 N CB -0.623 37.877 38.487 0.022 0.000 1.013 21 N HN 0.633 9.028 8.380 0.025 0.000 0.426 22 E N -0.571 119.638 120.200 0.016 0.000 2.150 22 E HA -0.300 4.057 4.350 0.011 0.000 0.193 22 E C 1.946 178.549 176.600 0.005 0.000 0.985 22 E CA 2.386 58.792 56.400 0.009 0.000 0.814 22 E CB -0.543 29.159 29.700 0.003 0.000 0.752 22 E HN -0.114 8.253 8.360 0.021 0.006 0.466 23 L N 1.059 122.284 121.223 0.003 0.000 1.994 23 L HA -0.329 4.011 4.340 -0.001 0.000 0.208 23 L C 1.830 178.702 176.870 0.004 0.000 1.071 23 L CA 3.247 58.087 54.840 0.001 0.000 0.745 23 L CB -0.086 41.971 42.059 -0.003 0.000 0.892 23 L HN -0.832 7.274 8.230 0.004 0.127 0.431 24 R N -3.266 117.238 120.500 0.005 0.000 2.115 24 R HA -0.403 3.941 4.340 0.007 0.000 0.226 24 R C 2.179 178.484 176.300 0.008 0.000 1.100 24 R CA 3.257 59.361 56.100 0.007 0.000 0.980 24 R CB -0.649 29.654 30.300 0.006 0.000 0.875 24 R HN 0.125 8.398 8.270 0.005 0.000 0.445 25 N N 0.007 118.712 118.700 0.008 0.000 2.135 25 N HA -0.246 4.498 4.740 0.008 0.000 0.186 25 N C 2.040 177.555 175.510 0.009 0.000 1.027 25 N CA 3.423 56.478 53.050 0.008 0.000 0.849 25 N CB 0.029 38.522 38.487 0.009 0.000 1.002 25 N HN 0.098 8.384 8.380 0.008 0.099 0.425 26 E N -0.111 120.095 120.200 0.010 0.000 2.072 26 E HA -0.267 4.091 4.350 0.012 0.000 0.191 26 E C 2.480 179.089 176.600 0.015 0.000 0.985 26 E CA 3.383 59.790 56.400 0.012 0.000 0.801 26 E CB 0.100 29.807 29.700 0.011 0.000 0.750 26 E HN 0.121 8.368 8.360 0.008 0.118 0.452 27 V N 0.538 120.460 119.914 0.014 0.000 2.358 27 V HA -0.371 3.763 4.120 0.022 0.000 0.246 27 V C 2.432 178.536 176.094 0.017 0.000 1.047 27 V CA 4.543 66.853 62.300 0.018 0.000 1.035 27 V CB 0.119 31.952 31.823 0.017 0.000 0.658 27 V HN 0.021 8.218 8.190 0.012 0.000 0.452 28 E N -0.934 119.274 120.200 0.013 0.000 2.051 28 E HA -0.425 3.933 4.350 0.012 0.000 0.192 28 E C 2.240 178.847 176.600 0.012 0.000 0.991 28 E CA 3.576 59.983 56.400 0.011 0.000 0.799 28 E CB -0.343 29.362 29.700 0.009 0.000 0.748 28 E HN -0.236 8.023 8.360 0.012 0.108 0.449 29 E N -0.902 119.304 120.200 0.011 0.000 2.051 29 E HA -0.299 4.056 4.350 0.009 0.000 0.192 29 E C 2.439 179.047 176.600 0.013 0.000 0.991 29 E CA 3.421 59.828 56.400 0.011 0.000 0.799 29 E CB -0.077 29.629 29.700 0.010 0.000 0.748 29 E HN -0.216 8.151 8.360 0.011 0.000 0.449 30 T N -0.067 114.497 114.554 0.016 0.000 2.684 30 T HA -0.347 4.014 4.350 0.018 0.000 0.267 30 T C 2.238 176.949 174.700 0.020 0.000 1.036 30 T CA 4.170 66.282 62.100 0.020 0.000 1.148 30 T CB -0.313 68.571 68.868 0.026 0.000 0.863 30 T HN -0.073 8.177 8.240 0.017 0.000 0.436 31 I N 1.895 122.477 120.570 0.020 0.000 2.315 31 I HA -0.326 3.858 4.170 0.024 0.000 0.248 31 I C 2.297 178.423 176.117 0.015 0.000 1.117 31 I CA 2.372 63.684 61.300 0.020 0.000 1.404 31 I CB -1.241 36.772 38.000 0.021 0.000 1.071 31 I HN 0.156 8.378 8.210 0.020 0.000 0.419 32 T N 2.096 116.657 114.554 0.012 0.000 2.777 32 T HA -0.319 4.036 4.350 0.008 0.000 0.266 32 T C 1.481 176.186 174.700 0.008 0.000 1.040 32 T CA 5.043 67.148 62.100 0.009 0.000 1.141 32 T CB 0.065 68.938 68.868 0.007 0.000 0.868 32 T HN -0.207 7.957 8.240 0.012 0.084 0.444 33 L N -1.408 119.820 121.223 0.009 0.000 2.072 33 L HA -0.165 4.178 4.340 0.005 0.000 0.205 33 L C 2.122 178.996 176.870 0.007 0.000 1.079 33 L CA 2.502 57.346 54.840 0.007 0.000 0.752 33 L CB 0.213 42.275 42.059 0.007 0.000 0.906 33 L HN -0.003 8.233 8.230 0.010 0.000 0.436 34 M N -1.401 118.205 119.600 0.010 0.000 2.394 34 M HA -0.215 4.270 4.480 0.008 0.000 0.264 34 M C 1.366 177.672 176.300 0.011 0.000 1.073 34 M CA 2.559 57.866 55.300 0.011 0.000 1.111 34 M CB -0.750 31.860 32.600 0.017 0.000 1.401 34 M HN 0.423 8.610 8.290 0.013 0.110 0.448 35 E N 0.786 120.992 120.200 0.011 0.000 2.267 35 E HA -0.216 4.142 4.350 0.012 0.000 0.197 35 E C 0.955 177.559 176.600 0.008 0.000 0.998 35 E CA 2.261 58.667 56.400 0.010 0.000 0.830 35 E CB -0.251 29.454 29.700 0.009 0.000 0.751 35 E HN -0.157 7.989 8.360 0.011 0.221 0.491 36 L N -0.897 120.329 121.223 0.006 0.000 2.737 36 L HA -0.008 4.335 4.340 0.004 0.000 0.236 36 L C 0.096 176.969 176.870 0.004 0.000 1.219 36 L CA -0.967 53.876 54.840 0.004 0.000 1.021 36 L CB 0.266 42.327 42.059 0.003 0.000 1.291 36 L HN -0.729 7.458 8.230 0.006 0.047 0.470 37 L N 0.868 122.094 121.223 0.006 0.000 2.516 37 L HA -0.228 4.114 4.340 0.003 0.000 0.288 37 L C -1.285 175.587 176.870 0.004 0.000 1.246 37 L CA 1.783 56.626 54.840 0.005 0.000 0.844 37 L CB 0.888 42.951 42.059 0.008 0.000 1.106 37 L HN -0.429 7.628 8.230 0.007 0.178 0.509 38 K N -0.980 119.422 120.400 0.003 0.000 2.395 38 K HA 0.370 4.692 4.320 0.004 0.000 0.245 38 K C 0.701 177.303 176.600 0.004 0.000 1.017 38 K CA -1.692 54.597 56.287 0.003 0.000 0.852 38 K CB 1.442 33.943 32.500 0.001 0.000 1.311 38 K HN -0.335 7.916 8.250 0.002 0.000 0.452 39 V N -0.983 118.933 119.914 0.004 0.000 2.380 39 V HA -0.513 3.611 4.120 0.007 0.000 0.251 39 V C 1.348 177.445 176.094 0.004 0.000 1.063 39 V CA 3.507 65.811 62.300 0.005 0.000 1.055 39 V CB -0.795 31.031 31.823 0.005 0.000 0.657 39 V HN 0.457 8.649 8.190 0.004 0.000 0.455 40 S N 1.357 117.058 115.700 0.002 0.000 2.348 40 S HA -0.262 4.208 4.470 0.001 0.000 0.221 40 S C 1.640 176.239 174.600 -0.001 0.000 1.033 40 S CA 3.095 61.295 58.200 0.000 0.000 1.010 40 S CB -0.734 62.465 63.200 -0.002 0.000 0.891 40 S HN -0.012 8.287 8.310 0.001 0.012 0.442 41 E N 1.821 122.020 120.200 -0.002 0.000 2.031 41 E HA -0.266 4.080 4.350 -0.007 0.000 0.193 41 E C 2.465 179.064 176.600 -0.002 0.000 0.994 41 E CA 3.214 59.612 56.400 -0.004 0.000 0.800 41 E CB -0.187 29.511 29.700 -0.004 0.000 0.752 41 E HN -0.150 8.209 8.360 -0.001 0.000 0.447 42 L N -1.349 119.875 121.223 0.003 0.000 2.013 42 L HA -0.469 3.873 4.340 0.004 0.000 0.212 42 L C 2.148 179.023 176.870 0.008 0.000 1.073 42 L CA 3.550 58.394 54.840 0.007 0.000 0.753 42 L CB -0.681 41.387 42.059 0.014 0.000 0.890 42 L HN 0.579 8.811 8.230 0.004 0.000 0.432 43 K N -1.425 118.980 120.400 0.008 0.000 2.026 43 K HA -0.418 3.911 4.320 0.016 0.000 0.208 43 K C 2.502 179.105 176.600 0.006 0.000 1.048 43 K CA 3.523 59.816 56.287 0.010 0.000 0.929 43 K CB -0.450 32.055 32.500 0.009 0.000 0.713 43 K HN -0.214 8.040 8.250 0.007 0.000 0.439 44 D N 0.076 120.477 120.400 0.001 0.000 2.106 44 D HA -0.260 4.382 4.640 0.003 0.000 0.191 44 D C 2.444 178.740 176.300 -0.006 0.000 0.997 44 D CA 3.473 57.472 54.000 -0.001 0.000 0.834 44 D CB -0.137 40.660 40.800 -0.005 0.000 0.956 44 D HN -0.424 7.878 8.370 0.000 0.068 0.448 45 I N 0.230 120.789 120.570 -0.017 0.000 2.142 45 I HA -0.557 3.588 4.170 -0.041 0.000 0.240 45 I C 1.743 177.820 176.117 -0.066 0.000 1.078 45 I CA 4.922 66.194 61.300 -0.047 0.000 1.343 45 I CB -0.083 37.880 38.000 -0.061 0.000 1.046 45 I HN 0.096 8.297 8.210 -0.013 0.000 0.405 46 C N -1.544 117.741 119.300 -0.026 0.000 2.403 46 C HA -0.466 4.012 4.460 0.030 0.000 0.279 46 C C 1.734 176.738 174.990 0.023 0.000 1.269 46 C CA 4.320 63.351 59.018 0.022 0.000 1.774 46 C CB -0.609 27.165 27.740 0.058 0.000 1.993 46 C HN -0.000 8.222 8.230 -0.012 0.000 0.496 47 R N -0.261 120.245 120.500 0.009 0.000 2.057 47 R HA -0.270 4.085 4.340 0.025 0.000 0.229 47 R C 2.362 178.669 176.300 0.013 0.000 1.136 47 R CA 3.226 59.336 56.100 0.016 0.000 0.952 47 R CB -0.219 30.090 30.300 0.016 0.000 0.848 47 R HN -0.096 8.059 8.270 0.004 0.118 0.430 48 S N -0.186 115.516 115.700 0.004 0.000 2.353 48 S HA -0.272 4.229 4.470 0.053 0.000 0.222 48 S C 1.880 176.478 174.600 -0.005 0.000 1.035 48 S CA 3.644 61.861 58.200 0.027 0.000 1.025 48 S CB 0.116 63.343 63.200 0.045 0.000 0.902 48 S HN -0.160 8.148 8.310 -0.002 0.000 0.440 49 V N -2.405 117.413 119.914 -0.159 0.000 3.380 49 V HA -0.235 3.494 4.120 -0.652 0.000 0.268 49 V C -0.656 175.344 176.094 -0.157 0.000 1.168 49 V CA 1.448 63.469 62.300 -0.464 0.000 1.156 49 V CB -0.536 30.771 31.823 -0.861 0.000 0.785 49 V HN 0.179 8.278 8.190 -0.151 0.000 0.487 50 S N -5.143 110.552 115.700 -0.009 0.000 3.380 50 S HA -0.466 4.096 4.470 0.046 -0.065 0.300 50 S C -0.869 173.806 174.600 0.126 0.000 1.255 50 S CA 1.177 59.411 58.200 0.057 0.000 0.963 50 S CB -1.147 62.086 63.200 0.055 0.000 1.106 50 S HN -0.732 7.348 8.310 -0.019 0.218 0.629 51 F N 1.732 121.607 119.950 -0.125 0.000 2.490 51 F HA -0.015 4.457 4.527 -0.091 0.000 0.336 51 F C -1.640 174.129 175.800 -0.052 0.000 1.178 51 F CA -1.891 56.052 58.000 -0.094 0.000 1.301 51 F CB 0.466 39.405 39.000 -0.102 0.000 1.175 51 F HN -0.833 7.531 8.300 0.206 0.060 0.593 52 P HA -0.059 4.343 4.420 -0.031 0.000 0.269 52 P C -1.356 175.959 177.300 0.025 0.000 1.263 52 P CA -0.202 62.874 63.100 -0.040 0.000 0.813 52 P CB -0.033 31.596 31.700 -0.118 0.000 0.868 53 V N 3.703 123.636 119.914 0.031 0.000 3.415 53 V HA 0.008 4.158 4.120 0.051 0.000 0.325 53 V C -0.259 175.845 176.094 0.017 0.000 1.313 53 V CA -0.997 61.324 62.300 0.035 0.000 1.228 53 V CB -0.216 31.628 31.823 0.034 0.000 1.131 53 V HN -0.005 8.198 8.190 0.023 0.000 0.433 54 S N -0.377 115.326 115.700 0.006 0.000 2.522 54 S HA -0.013 4.458 4.470 0.001 0.000 0.227 54 S C 0.812 175.413 174.600 0.001 0.000 0.986 54 S CA 0.902 59.101 58.200 -0.001 0.000 0.929 54 S CB 0.013 63.207 63.200 -0.011 0.000 0.769 54 S HN 0.103 8.308 8.310 0.000 0.105 0.529 55 G N 0.960 109.764 108.800 0.007 0.000 2.935 55 G HA2 -0.064 3.897 3.960 0.002 0.000 0.157 55 G HA3 -0.064 3.904 3.960 0.012 0.000 0.157 55 G C -2.055 172.851 174.900 0.011 0.000 1.712 55 G CA -0.383 44.722 45.100 0.008 0.000 1.071 55 G HN -0.511 7.736 8.290 0.011 0.051 0.539 56 R N -2.397 118.111 120.500 0.014 0.000 2.831 56 R HA 0.285 4.632 4.340 0.012 0.000 0.266 56 R C -0.250 176.060 176.300 0.017 0.000 1.051 56 R CA -1.567 54.540 56.100 0.013 0.000 0.943 56 R CB 1.983 32.288 30.300 0.008 0.000 1.228 56 R HN -0.553 7.727 8.270 0.017 0.000 0.467 57 K N -0.446 119.963 120.400 0.014 0.000 2.113 57 K HA -0.328 4.003 4.320 0.018 0.000 0.208 57 K C 1.638 178.248 176.600 0.016 0.000 1.047 57 K CA 2.989 59.285 56.287 0.015 0.000 0.928 57 K CB -0.795 31.712 32.500 0.011 0.000 0.716 57 K HN 0.511 8.767 8.250 0.011 0.000 0.446 58 A N -1.076 121.752 122.820 0.013 0.000 1.898 58 A HA -0.096 4.492 4.320 0.011 -0.262 0.216 58 A C 2.374 179.968 177.584 0.015 0.000 1.181 58 A CA 2.629 54.673 52.037 0.011 0.000 0.620 58 A CB -0.758 18.246 19.000 0.006 0.000 0.819 58 A HN 0.158 8.297 8.150 0.011 0.018 0.442 59 V N -0.470 119.455 119.914 0.018 0.000 2.295 59 V HA -0.515 3.615 4.120 0.017 0.000 0.246 59 V C 2.194 178.316 176.094 0.046 0.000 1.049 59 V CA 3.937 66.252 62.300 0.025 0.000 1.024 59 V CB -0.113 31.724 31.823 0.024 0.000 0.648 59 V HN -0.848 7.266 8.190 0.016 0.085 0.447 60 L N -1.250 120.004 121.223 0.052 0.000 1.976 60 L HA -0.442 3.961 4.340 0.104 0.000 0.209 60 L C 1.595 178.500 176.870 0.058 0.000 1.071 60 L CA 4.217 59.099 54.840 0.069 0.000 0.746 60 L CB -0.073 42.018 42.059 0.052 0.000 0.890 60 L HN -0.004 8.250 8.230 0.041 0.000 0.432 61 Q N -1.881 117.942 119.800 0.038 0.000 2.181 61 Q HA -0.404 3.956 4.340 0.034 0.000 0.205 61 Q C 2.271 178.291 176.000 0.033 0.000 0.980 61 Q CA 2.905 58.727 55.803 0.032 0.000 0.862 61 Q CB -0.807 27.944 28.738 0.021 0.000 0.905 61 Q HN 0.108 8.397 8.270 0.032 0.000 0.429 62 D N 1.255 121.670 120.400 0.026 0.000 2.117 62 D HA -0.175 4.468 4.640 0.005 0.000 0.198 62 D C 2.536 178.838 176.300 0.003 0.000 0.982 62 D CA 2.995 57.000 54.000 0.009 0.000 0.828 62 D CB -0.146 40.654 40.800 -0.001 0.000 0.967 62 D HN -0.214 8.066 8.370 0.027 0.105 0.464 63 L N -0.235 121.009 121.223 0.035 0.000 2.017 63 L HA -0.400 3.881 4.340 -0.098 0.000 0.208 63 L C 2.283 179.245 176.870 0.153 0.000 1.073 63 L CA 3.277 58.142 54.840 0.041 0.000 0.745 63 L CB -0.014 42.158 42.059 0.188 0.000 0.894 63 L HN -0.122 8.058 8.230 0.054 0.083 0.432 64 I N -2.061 118.625 120.570 0.193 0.000 2.142 64 I HA -0.491 3.894 4.170 0.357 0.000 0.240 64 I C 2.087 178.299 176.117 0.158 0.000 1.078 64 I CA 2.452 63.879 61.300 0.211 0.000 1.343 64 I CB -1.569 36.483 38.000 0.087 0.000 1.046 64 I HN -0.017 8.272 8.210 0.132 0.000 0.405 65 R N -0.142 120.406 120.500 0.080 0.000 2.096 65 R HA -0.546 3.826 4.340 0.054 0.000 0.240 65 R C 2.231 178.556 176.300 0.041 0.000 1.139 65 R CA 4.638 60.768 56.100 0.050 0.000 0.952 65 R CB -0.129 30.186 30.300 0.025 0.000 0.854 65 R HN 0.139 8.449 8.270 0.065 0.000 0.436 66 N N -0.861 117.837 118.700 -0.002 0.000 2.166 66 N HA -0.298 4.420 4.740 -0.037 0.000 0.186 66 N C 2.433 177.917 175.510 -0.043 0.000 1.019 66 N CA 3.518 56.531 53.050 -0.061 0.000 0.856 66 N CB -0.194 38.202 38.487 -0.151 0.000 0.993 66 N HN -0.227 8.147 8.380 -0.010 0.000 0.426 67 F N 0.943 120.893 119.950 -0.000 0.000 2.075 67 F HA -0.334 4.196 4.527 0.005 0.000 0.297 67 F C 1.951 177.749 175.800 -0.004 0.000 1.113 67 F CA 3.830 61.828 58.000 -0.004 0.000 1.218 67 F CB -0.061 38.924 39.000 -0.024 0.000 0.984 67 F HN -0.109 8.137 8.300 0.090 0.108 0.472 68 L N -1.982 119.363 121.223 0.205 0.000 2.093 68 L HA -0.440 3.962 4.340 0.103 0.000 0.208 68 L C 2.163 179.075 176.870 0.070 0.000 1.085 68 L CA 2.572 57.477 54.840 0.109 0.000 0.755 68 L CB -0.147 41.958 42.059 0.077 0.000 0.904 68 L HN -0.057 8.301 8.230 0.213 0.000 0.435 69 Q N -2.936 116.898 119.800 0.056 0.000 2.119 69 Q HA -0.256 4.099 4.340 0.025 0.000 0.201 69 Q C 2.950 178.965 176.000 0.025 0.000 0.972 69 Q CA 2.623 58.443 55.803 0.029 0.000 0.847 69 Q CB -0.262 28.484 28.738 0.014 0.000 0.903 69 Q HN 0.008 8.317 8.270 0.064 0.000 0.433 70 N N -0.978 117.740 118.700 0.031 0.000 2.424 70 N HA -0.065 4.683 4.740 0.013 0.000 0.178 70 N C 1.053 176.590 175.510 0.045 0.000 1.060 70 N CA 1.694 54.759 53.050 0.025 0.000 0.901 70 N CB 0.392 38.882 38.487 0.004 0.000 0.979 70 N HN 0.252 8.547 8.380 0.040 0.109 0.451 71 A N -1.182 121.678 122.820 0.067 0.000 2.076 71 A HA -0.221 4.137 4.320 0.064 0.000 0.220 71 A C -1.207 176.385 177.584 0.013 0.000 1.160 71 A CA 2.053 54.121 52.037 0.051 0.000 0.653 71 A CB 0.136 19.168 19.000 0.054 0.000 0.801 71 A HN -0.227 7.806 8.150 0.080 0.165 0.455 72 L N -8.849 112.382 121.223 0.013 0.000 2.784 72 L HA 0.469 4.805 4.340 -0.007 0.000 0.241 72 L C -1.175 175.698 176.870 0.004 0.000 1.352 72 L CA -0.912 53.929 54.840 0.002 0.000 0.911 72 L CB -0.662 41.399 42.059 0.003 0.000 1.227 72 L HN -0.962 7.228 8.230 0.022 0.053 0.501 73 V N 1.385 121.302 119.914 0.005 0.000 2.483 73 V HA 0.151 4.274 4.120 0.004 0.000 0.295 73 V C -0.435 175.661 176.094 0.004 0.000 1.035 73 V CA -1.996 60.307 62.300 0.006 0.000 0.896 73 V CB 3.343 35.172 31.823 0.009 0.000 0.986 73 V HN -0.629 7.565 8.190 0.006 0.000 0.447 74 V N 6.641 126.557 119.914 0.003 0.000 2.486 74 V HA -0.249 3.872 4.120 0.002 0.000 0.290 74 V C 1.081 177.178 176.094 0.005 0.000 0.991 74 V CA 1.573 63.875 62.300 0.003 0.000 1.142 74 V CB -0.595 31.230 31.823 0.003 0.000 0.926 74 V HN 0.429 8.621 8.190 0.003 0.000 0.472 75 G N 6.962 115.765 108.800 0.005 0.000 2.256 75 G HA2 -0.241 3.724 3.960 0.008 0.000 0.272 75 G HA3 -0.241 3.725 3.960 0.009 0.000 0.272 75 G C -0.815 174.092 174.900 0.013 0.000 1.076 75 G CA 0.047 45.152 45.100 0.009 0.000 0.882 75 G HN 0.265 8.556 8.290 0.003 0.000 0.497 76 K N -2.365 118.041 120.400 0.010 0.000 3.171 76 K HA -0.043 4.292 4.320 0.025 0.000 0.146 76 K C -0.823 175.782 176.600 0.009 0.000 1.007 76 K CA -0.347 55.951 56.287 0.018 0.000 1.059 76 K CB 1.070 33.583 32.500 0.022 0.000 0.669 76 K HN -0.245 8.008 8.250 0.005 0.000 0.379 77 S N 0.173 115.866 115.700 -0.011 0.000 2.558 77 S HA -0.160 4.440 4.470 -0.030 -0.148 0.287 77 S C -0.400 174.154 174.600 -0.075 0.000 1.321 77 S CA 1.837 60.012 58.200 -0.041 0.000 1.048 77 S CB 0.453 63.618 63.200 -0.057 0.000 0.844 77 S HN -0.106 8.199 8.310 -0.008 0.000 0.512 78 D N 3.446 123.780 120.400 -0.110 0.000 2.826 78 D HA 0.406 4.828 4.640 -0.363 0.000 0.239 78 D C -1.225 174.959 176.300 -0.194 0.000 1.329 78 D CA -0.977 52.916 54.000 -0.178 0.000 0.854 78 D CB 2.297 43.102 40.800 0.009 0.000 1.494 78 D HN 0.302 8.622 8.370 -0.084 0.000 0.540 79 P HA -0.020 4.351 4.420 -0.082 0.000 0.226 79 P C 0.825 178.096 177.300 -0.049 0.000 1.153 79 P CA 1.288 64.287 63.100 -0.169 0.000 0.777 79 P CB 0.189 31.785 31.700 -0.174 0.000 0.794 80 Y N -2.537 117.826 120.300 0.104 0.000 2.081 80 Y HA -0.366 4.338 4.550 0.257 0.000 0.280 80 Y C 2.071 177.954 175.900 -0.029 0.000 1.163 80 Y CA 2.817 61.001 58.100 0.141 0.000 1.135 80 Y CB -1.594 36.979 38.460 0.189 0.000 0.970 80 Y HN 0.078 7.913 8.280 -0.661 0.048 0.498 81 R N -3.384 117.147 120.500 0.052 0.000 2.120 81 R HA -0.302 3.915 4.340 -0.206 0.000 0.234 81 R C 2.042 178.330 176.300 -0.020 0.000 1.123 81 R CA 2.155 58.197 56.100 -0.097 0.000 0.975 81 R CB -0.760 29.462 30.300 -0.129 0.000 0.866 81 R HN -0.439 7.881 8.270 0.084 0.000 0.446 82 V N 0.128 120.056 119.914 0.023 0.000 2.261 82 V HA -0.477 3.663 4.120 0.034 0.000 0.246 82 V C 1.788 177.912 176.094 0.049 0.000 1.047 82 V CA 3.938 66.258 62.300 0.033 0.000 1.015 82 V CB -0.937 30.898 31.823 0.022 0.000 0.642 82 V HN -0.497 7.587 8.190 0.025 0.121 0.446 83 Q N -0.510 119.328 119.800 0.063 0.000 2.119 83 Q HA -0.344 4.040 4.340 0.073 0.000 0.201 83 Q C 2.325 178.377 176.000 0.086 0.000 0.972 83 Q CA 3.132 58.976 55.803 0.068 0.000 0.847 83 Q CB -0.734 28.036 28.738 0.053 0.000 0.903 83 Q HN 0.051 8.364 8.270 0.071 0.000 0.433 84 A N 0.293 123.156 122.820 0.073 0.000 1.858 84 A HA -0.273 4.115 4.320 0.112 0.000 0.216 84 A C 2.156 179.797 177.584 0.095 0.000 1.190 84 A CA 2.994 55.082 52.037 0.085 0.000 0.617 84 A CB -0.668 18.357 19.000 0.043 0.000 0.827 84 A HN 0.012 8.202 8.150 0.066 0.000 0.443 85 V N -0.331 119.603 119.914 0.034 0.000 2.295 85 V HA -0.523 3.597 4.120 0.001 0.000 0.246 85 V C 1.789 177.925 176.094 0.070 0.000 1.049 85 V CA 4.104 66.420 62.300 0.026 0.000 1.024 85 V CB -0.894 30.935 31.823 0.010 0.000 0.648 85 V HN 0.148 8.232 8.190 0.008 0.111 0.447 86 K N 0.215 120.671 120.400 0.094 0.000 2.044 86 K HA -0.362 4.001 4.320 0.071 0.000 0.210 86 K C 2.369 179.065 176.600 0.160 0.000 1.049 86 K CA 3.314 59.667 56.287 0.110 0.000 0.927 86 K CB -0.426 32.144 32.500 0.117 0.000 0.713 86 K HN -0.310 7.991 8.250 0.084 0.000 0.443 87 F N -0.187 119.772 119.950 0.015 0.000 2.102 87 F HA -0.336 4.200 4.527 0.016 0.000 0.298 87 F C 1.930 177.739 175.800 0.014 0.000 1.105 87 F CA 3.570 61.581 58.000 0.018 0.000 1.239 87 F CB -0.029 38.989 39.000 0.030 0.000 0.991 87 F HN -0.241 8.259 8.300 0.333 0.000 0.474 88 L N -1.152 120.159 121.223 0.148 0.000 1.989 88 L HA -0.486 3.880 4.340 0.043 0.000 0.211 88 L C 2.170 179.034 176.870 -0.009 0.000 1.071 88 L CA 3.798 58.668 54.840 0.049 0.000 0.749 88 L CB -0.404 41.678 42.059 0.038 0.000 0.890 88 L HN -0.118 8.234 8.230 0.203 0.000 0.431 89 I N -0.728 119.844 120.570 0.003 0.000 2.127 89 I HA -0.427 3.893 4.170 -0.013 -0.158 0.241 89 I C 2.832 178.925 176.117 -0.040 0.000 1.075 89 I CA 2.534 63.826 61.300 -0.012 0.000 1.334 89 I CB -1.142 36.860 38.000 0.003 0.000 1.040 89 I HN 0.334 8.562 8.210 0.029 0.000 0.405 90 E N 0.334 120.497 120.200 -0.061 0.000 2.058 90 E HA -0.523 3.786 4.350 -0.069 0.000 0.194 90 E C 2.289 178.802 176.600 -0.146 0.000 0.997 90 E CA 3.470 59.809 56.400 -0.103 0.000 0.801 90 E CB 0.017 29.637 29.700 -0.134 0.000 0.746 90 E HN -0.050 8.288 8.360 -0.038 0.000 0.450 91 R N -1.705 118.670 120.500 -0.207 0.000 2.094 91 R HA -0.288 3.910 4.340 -0.236 0.000 0.239 91 R C 2.919 179.157 176.300 -0.103 0.000 1.137 91 R CA 3.016 58.999 56.100 -0.196 0.000 0.943 91 R CB -0.467 29.718 30.300 -0.192 0.000 0.850 91 R HN 0.136 8.158 8.270 -0.229 0.110 0.433 92 I N -1.542 118.985 120.570 -0.070 0.000 2.394 92 I HA -0.353 3.794 4.170 -0.039 0.000 0.251 92 I C 1.748 177.841 176.117 -0.040 0.000 1.136 92 I CA 3.372 64.646 61.300 -0.043 0.000 1.425 92 I CB -0.265 37.718 38.000 -0.028 0.000 1.079 92 I HN -0.157 8.011 8.210 -0.069 0.000 0.425 93 R N -2.541 117.931 120.500 -0.047 0.000 2.236 93 R HA -0.179 4.145 4.340 -0.028 0.000 0.208 93 R C 1.151 177.426 176.300 -0.042 0.000 1.036 93 R CA 1.996 58.073 56.100 -0.038 0.000 1.001 93 R CB 0.370 30.649 30.300 -0.035 0.000 0.896 93 R HN -0.228 7.891 8.270 -0.056 0.118 0.464 94 K N -4.299 116.066 120.400 -0.057 0.000 2.373 94 K HA 0.111 4.406 4.320 -0.043 0.000 0.200 94 K C -0.841 175.730 176.600 -0.048 0.000 1.054 94 K CA -0.275 55.978 56.287 -0.055 0.000 1.065 94 K CB 0.737 33.191 32.500 -0.076 0.000 0.886 94 K HN -0.331 7.702 8.250 -0.071 0.174 0.546 95 N N -1.827 116.845 118.700 -0.047 0.000 2.780 95 N HA -0.291 4.430 4.740 -0.032 0.000 0.248 95 N C -1.140 174.346 175.510 -0.039 0.000 1.102 95 N CA 1.149 54.177 53.050 -0.036 0.000 0.697 95 N CB -0.937 37.535 38.487 -0.025 0.000 1.028 95 N HN -0.017 8.207 8.380 -0.050 0.126 0.554 96 E N -0.964 119.201 120.200 -0.059 0.000 2.280 96 E HA 0.323 4.647 4.350 -0.044 0.000 0.264 96 E C -2.121 174.454 176.600 -0.041 0.000 1.064 96 E CA -2.021 54.342 56.400 -0.060 0.000 0.900 96 E CB 1.083 30.719 29.700 -0.107 0.000 1.123 96 E HN 0.090 8.282 8.360 -0.074 0.123 0.418 97 P HA 0.063 4.484 4.420 0.003 0.000 0.271 97 P C -1.796 175.514 177.300 0.016 0.000 1.218 97 P CA -0.082 63.019 63.100 0.002 0.000 0.780 97 P CB 0.721 32.428 31.700 0.013 0.000 0.901 98 L N 1.459 122.701 121.223 0.032 0.000 2.297 98 L HA 0.395 4.780 4.340 0.075 0.000 0.277 98 L C -0.466 176.451 176.870 0.080 0.000 1.040 98 L CA -2.599 52.277 54.840 0.061 0.000 0.867 98 L CB -0.664 41.425 42.059 0.050 0.000 1.244 98 L HN 0.027 8.272 8.230 0.026 0.000 0.433 99 P HA 0.023 4.489 4.420 0.076 0.000 0.296 99 P C -1.247 176.120 177.300 0.111 0.000 1.295 99 P CA -0.941 62.218 63.100 0.098 0.000 0.754 99 P CB 0.606 32.371 31.700 0.108 0.000 1.311 100 V N -1.737 118.235 119.914 0.097 0.000 2.585 100 V HA -0.213 3.981 4.120 0.124 0.000 0.296 100 V C 1.210 177.391 176.094 0.145 0.000 1.035 100 V CA 0.581 62.948 62.300 0.112 0.000 1.084 100 V CB 0.007 31.878 31.823 0.080 0.000 0.953 100 V HN -0.210 8.027 8.190 0.078 0.000 0.483 101 Y N 9.864 130.198 120.300 0.057 0.000 2.181 101 Y HA -0.479 4.104 4.550 0.055 0.000 0.288 101 Y C 0.822 176.791 175.900 0.115 0.000 1.146 101 Y CA 4.778 62.910 58.100 0.053 0.000 1.164 101 Y CB 0.295 38.756 38.460 0.000 0.000 0.982 101 Y HN 0.706 9.151 8.280 0.276 0.000 0.515 102 K N -0.954 119.485 120.400 0.066 0.000 2.001 102 K HA -0.400 3.955 4.320 0.058 0.000 0.208 102 K C 1.797 178.409 176.600 0.021 0.000 1.048 102 K CA 2.767 59.090 56.287 0.061 0.000 0.932 102 K CB -1.006 31.572 32.500 0.129 0.000 0.715 102 K HN -0.012 8.358 8.250 0.200 0.000 0.437 103 D N -1.681 118.727 120.400 0.013 0.000 2.092 103 D HA -0.245 4.366 4.640 -0.047 0.000 0.193 103 D C 2.265 178.531 176.300 -0.057 0.000 0.994 103 D CA 3.935 57.920 54.000 -0.024 0.000 0.828 103 D CB -0.252 40.548 40.800 0.001 0.000 0.963 103 D HN -0.226 8.171 8.370 0.045 0.000 0.450 104 L N -0.143 121.063 121.223 -0.029 0.000 2.012 104 L HA -0.371 3.928 4.340 -0.068 0.000 0.210 104 L C 1.138 177.942 176.870 -0.110 0.000 1.073 104 L CA 3.616 58.421 54.840 -0.058 0.000 0.748 104 L CB -0.063 42.000 42.059 0.007 0.000 0.891 104 L HN 0.036 8.161 8.230 0.008 0.110 0.431 105 W N -0.805 120.288 121.300 -0.346 0.000 2.317 105 W HA -0.459 3.982 4.660 -0.366 0.000 0.318 105 W C 1.470 177.813 176.519 -0.293 0.000 1.227 105 W CA 3.511 60.615 57.345 -0.401 0.000 1.269 105 W CB -0.567 28.505 29.460 -0.647 0.000 1.155 105 W HN -0.043 7.994 8.180 -0.060 0.108 0.484 106 N N -1.368 117.042 118.700 -0.484 0.000 2.104 106 N HA -0.486 3.667 4.740 -0.978 0.000 0.190 106 N C 2.272 177.547 175.510 -0.393 0.000 1.024 106 N CA 3.652 56.337 53.050 -0.608 0.000 0.853 106 N CB -0.450 37.799 38.487 -0.397 0.000 1.008 106 N HN -0.128 8.110 8.380 -0.237 0.000 0.424 107 A N 0.595 123.259 122.820 -0.260 0.000 1.877 107 A HA -0.234 3.983 4.320 -0.172 0.000 0.216 107 A C 2.410 179.872 177.584 -0.204 0.000 1.186 107 A CA 3.123 55.044 52.037 -0.193 0.000 0.620 107 A CB -0.584 18.330 19.000 -0.142 0.000 0.822 107 A HN 0.046 7.971 8.150 -0.224 0.090 0.443 108 L N -2.977 118.107 121.223 -0.232 0.000 2.217 108 L HA -0.303 3.927 4.340 -0.184 0.000 0.211 108 L C 2.461 179.229 176.870 -0.171 0.000 1.107 108 L CA 2.268 56.986 54.840 -0.204 0.000 0.783 108 L CB -0.522 41.398 42.059 -0.232 0.000 0.919 108 L HN -0.129 7.955 8.230 -0.244 0.000 0.442 109 R N -0.473 119.863 120.500 -0.273 0.000 2.062 109 R HA -0.274 4.001 4.340 -0.109 0.000 0.231 109 R C 1.883 178.071 176.300 -0.187 0.000 1.136 109 R CA 2.930 58.867 56.100 -0.271 0.000 0.948 109 R CB 0.202 30.117 30.300 -0.641 0.000 0.845 109 R HN 0.099 8.016 8.270 -0.375 0.128 0.430 110 K N -3.183 117.087 120.400 -0.217 0.000 2.296 110 K HA -0.062 4.181 4.320 -0.129 0.000 0.200 110 K C 0.710 177.244 176.600 -0.110 0.000 1.048 110 K CA 0.686 56.883 56.287 -0.151 0.000 0.966 110 K CB 0.694 33.099 32.500 -0.159 0.000 0.754 110 K HN -0.303 7.780 8.250 -0.278 0.000 0.466 111 G N 0.000 108.730 108.800 -0.117 0.000 5.446 111 G HA2 0.000 nan 3.960 nan 0.000 0.244 111 G HA3 0.000 3.978 3.960 -0.093 -0.074 0.244 111 G CA 0.000 45.047 45.100 -0.088 0.000 0.502 111 G HN 0.000 8.079 8.290 -0.148 0.122 0.925