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 2oqd_1_B DATA FIRST_RESID 1 DATA SEQUENCE DLWQFGQMIL KETGXKLPFP YYTTYGcYcG WGGQGQPKDA TDRccFVHDc DATA SEQUENCE cYGKLTXXNX cXXXXXKPKT DRYSYSRENG VIIcGEGTXP cEKQIcEcDK DATA SEQUENCE AAAVcFRENL RTYKKRYMAY PDXVLcKKPA EKc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.487 176.300 0.312 0.000 2.045 1 D CA 0.000 54.110 54.000 0.183 0.000 0.868 1 D CB 0.000 40.884 40.800 0.140 0.000 0.688 2 L N -0.782 120.644 121.223 0.337 0.000 2.141 2 L HA 0.049 4.395 4.340 0.010 0.000 0.209 2 L C 2.162 179.240 176.870 0.347 0.000 1.094 2 L CA 0.960 56.049 54.840 0.415 0.000 0.763 2 L CB -0.347 41.930 42.059 0.363 0.000 0.908 2 L HN 0.492 nan 8.230 nan 0.000 0.437 3 W N 1.352 122.751 121.300 0.165 0.000 2.333 3 W HA -0.250 4.411 4.660 0.002 0.000 0.316 3 W C 2.623 179.215 176.519 0.122 0.000 1.215 3 W CA 1.778 59.192 57.345 0.116 0.000 1.278 3 W CB -0.278 29.224 29.460 0.069 0.000 1.154 3 W HN 0.111 nan 8.180 nan 0.000 0.486 4 Q N -0.936 118.837 119.800 -0.046 0.000 2.084 4 Q HA -0.231 4.115 4.340 0.010 0.000 0.202 4 Q C 2.231 178.183 176.000 -0.081 0.000 0.978 4 Q CA 1.725 57.367 55.803 -0.269 0.000 0.844 4 Q CB -0.986 27.609 28.738 -0.239 0.000 0.898 4 Q HN 0.312 nan 8.270 nan 0.000 0.426 5 F N 1.613 121.567 119.950 0.006 0.000 2.087 5 F HA -0.193 4.341 4.527 0.012 0.000 0.299 5 F C 2.089 177.836 175.800 -0.088 0.000 1.100 5 F CA 1.763 59.774 58.000 0.019 0.000 1.226 5 F CB -0.975 38.109 39.000 0.141 0.000 0.983 5 F HN 0.051 nan 8.300 nan 0.000 0.479 6 G N -0.139 108.549 108.800 -0.187 0.000 2.491 6 G HA2 -0.284 3.682 3.960 0.010 0.000 0.218 6 G HA3 -0.284 3.682 3.960 0.010 0.000 0.218 6 G C 1.485 176.182 174.900 -0.338 0.000 1.180 6 G CA 0.839 45.756 45.100 -0.306 0.000 0.774 6 G HN 0.393 nan 8.290 nan 0.000 0.562 7 Q N -0.078 119.453 119.800 -0.449 0.000 2.152 7 Q HA -0.064 4.282 4.340 0.010 0.000 0.206 7 Q C 2.654 178.551 176.000 -0.172 0.000 0.985 7 Q CA 1.171 56.775 55.803 -0.332 0.000 0.863 7 Q CB -0.416 28.053 28.738 -0.448 0.000 0.904 7 Q HN 0.559 nan 8.270 nan 0.000 0.422 8 M N -0.363 119.123 119.600 -0.191 0.000 2.099 8 M HA -0.119 4.367 4.480 0.010 0.000 0.262 8 M C 2.288 178.500 176.300 -0.147 0.000 1.067 8 M CA 1.230 56.450 55.300 -0.133 0.000 1.124 8 M CB -0.352 32.172 32.600 -0.128 0.000 1.353 8 M HN 0.124 nan 8.290 nan 0.000 0.410 9 I N 0.356 120.769 120.570 -0.263 0.000 2.179 9 I HA -0.309 3.866 4.170 0.010 0.000 0.242 9 I C 2.462 178.486 176.117 -0.154 0.000 1.088 9 I CA 1.134 62.289 61.300 -0.242 0.000 1.357 9 I CB -0.380 37.370 38.000 -0.417 0.000 1.051 9 I HN 0.306 nan 8.210 nan 0.000 0.409 10 L N 0.884 122.018 121.223 -0.148 0.000 2.012 10 L HA -0.259 4.087 4.340 0.010 0.000 0.210 10 L C 2.445 179.267 176.870 -0.081 0.000 1.073 10 L CA 1.827 56.604 54.840 -0.104 0.000 0.748 10 L CB -0.242 41.763 42.059 -0.089 0.000 0.891 10 L HN 0.178 nan 8.230 nan 0.000 0.431 11 K N -0.744 119.619 120.400 -0.061 0.000 2.365 11 K HA -0.187 4.139 4.320 0.010 0.000 0.199 11 K C 1.698 178.282 176.600 -0.027 0.000 1.045 11 K CA 1.111 57.382 56.287 -0.027 0.000 0.962 11 K CB 0.180 32.689 32.500 0.016 0.000 0.759 11 K HN 0.240 nan 8.250 nan 0.000 0.469 12 E N -0.533 119.642 120.200 -0.042 0.000 2.413 12 E HA -0.029 4.327 4.350 0.010 0.000 0.203 12 E C 1.196 177.774 176.600 -0.036 0.000 0.957 12 E CA 0.820 57.202 56.400 -0.031 0.000 0.950 12 E CB 0.599 30.281 29.700 -0.030 0.000 0.957 12 E HN 0.219 nan 8.360 nan 0.000 0.497 13 T N -3.172 111.349 114.554 -0.054 0.000 3.003 13 T HA 0.471 4.827 4.350 0.010 0.000 0.261 13 T C 1.012 175.636 174.700 -0.127 0.000 1.003 13 T CA 0.122 62.187 62.100 -0.058 0.000 0.917 13 T CB 0.362 69.234 68.868 0.006 0.000 1.084 13 T HN 0.279 nan 8.240 nan 0.000 0.522 17 L N 3.400 124.528 121.223 -0.159 0.000 2.461 17 L HA 0.093 4.439 4.340 0.010 0.000 0.272 17 L C -1.383 175.607 176.870 0.201 0.000 1.197 17 L CA -1.492 53.398 54.840 0.083 0.000 0.836 17 L CB 0.389 42.566 42.059 0.195 0.000 1.105 17 L HN 0.410 nan 8.230 nan 0.000 0.477 18 P HA -0.208 nan 4.420 nan 0.000 0.215 18 P C -0.098 177.344 177.300 0.237 0.000 1.157 18 P CA 1.211 64.412 63.100 0.169 0.000 0.874 18 P CB 0.120 31.853 31.700 0.055 0.000 0.790 19 F N 0.931 120.954 119.950 0.123 0.000 2.404 19 F HA 0.341 4.873 4.527 0.007 0.000 0.345 19 F C -1.794 174.033 175.800 0.045 0.000 1.110 19 F CA -2.627 55.422 58.000 0.083 0.000 1.130 19 F CB 1.211 40.253 39.000 0.070 0.000 1.129 19 F HN -0.087 nan 8.300 nan 0.000 0.500 20 P HA 0.024 nan 4.420 nan 0.000 0.267 20 P C 0.722 177.745 177.300 -0.461 0.000 1.289 20 P CA 0.604 63.051 63.100 -1.089 0.000 0.866 20 P CB -0.061 30.902 31.700 -1.228 0.000 1.309 21 Y N -0.903 119.218 120.300 -0.298 0.000 2.207 21 Y HA -0.184 4.372 4.550 0.009 0.000 0.287 21 Y C 1.897 177.535 175.900 -0.436 0.000 1.156 21 Y CA 1.648 59.533 58.100 -0.359 0.000 1.182 21 Y CB -0.824 37.238 38.460 -0.662 0.000 0.979 21 Y HN -0.043 nan 8.280 nan 0.000 0.521 22 Y N -2.124 118.224 120.300 0.079 0.000 2.607 22 Y HA -0.002 4.552 4.550 0.008 0.000 0.276 22 Y C 2.573 178.518 175.900 0.074 0.000 1.117 22 Y CA 0.748 58.811 58.100 -0.061 0.000 1.273 22 Y CB -0.819 37.354 38.460 -0.479 0.000 1.282 22 Y HN 0.068 nan 8.280 nan 0.000 0.514 23 T N -2.535 112.156 114.554 0.228 0.000 2.977 23 T HA -0.133 4.223 4.350 0.010 0.000 0.271 23 T C 1.484 176.319 174.700 0.226 0.000 1.105 23 T CA 1.690 63.942 62.100 0.253 0.000 1.116 23 T CB -0.657 68.395 68.868 0.307 0.000 0.878 23 T HN 0.376 nan 8.240 nan 0.000 0.509 24 T N -2.730 111.912 114.554 0.147 0.000 3.084 24 T HA 0.284 4.640 4.350 0.010 0.000 0.270 24 T C 0.069 174.853 174.700 0.140 0.000 1.008 24 T CA -0.869 61.302 62.100 0.119 0.000 0.900 24 T CB -0.664 68.201 68.868 -0.005 0.000 1.084 24 T HN 0.413 nan 8.240 nan 0.000 0.538 25 Y N 2.747 123.087 120.300 0.067 0.000 2.442 25 Y HA 0.409 4.965 4.550 0.010 0.000 0.330 25 Y C 1.390 177.343 175.900 0.088 0.000 1.129 25 Y CA 1.200 59.332 58.100 0.054 0.000 1.365 25 Y CB -0.048 38.445 38.460 0.054 0.000 1.233 25 Y HN 0.651 nan 8.280 nan 0.000 0.529 26 G N 3.062 111.595 108.800 -0.446 0.000 2.575 26 G HA2 -0.326 3.639 3.960 0.010 0.000 0.267 26 G HA3 -0.326 3.639 3.960 0.010 0.000 0.267 26 G C 0.561 175.362 174.900 -0.165 0.000 1.264 26 G CA -0.055 44.748 45.100 -0.496 0.000 0.935 26 G HN 0.857 nan 8.290 nan 0.000 0.568 27 c N -1.016 117.549 118.600 -0.059 0.000 2.926 27 c HA 0.496 5.072 4.570 0.010 0.000 0.272 27 c C 1.666 175.994 174.090 0.396 0.000 1.249 27 c CA 1.044 57.488 56.329 0.191 0.000 1.691 27 c CB -1.075 41.509 42.510 0.123 0.000 1.983 27 c HN 0.518 nan 8.230 nan 0.000 0.615 28 Y N -0.422 120.021 120.300 0.238 0.000 2.808 28 Y HA 0.056 4.612 4.550 0.009 0.000 0.244 28 Y C 2.478 178.549 175.900 0.286 0.000 1.033 28 Y CA 1.151 59.403 58.100 0.253 0.000 1.415 28 Y CB -0.553 38.042 38.460 0.225 0.000 1.420 28 Y HN 0.170 nan 8.280 nan 0.000 0.484 29 c N 0.697 119.654 118.600 0.596 0.000 2.385 29 c HA -0.187 4.389 4.570 0.010 0.000 0.275 29 c C 2.671 176.959 174.090 0.331 0.000 1.207 29 c CA 1.660 58.283 56.329 0.490 0.000 1.760 29 c CB -1.746 41.075 42.510 0.518 0.000 2.051 29 c HN 0.819 nan 8.230 nan 0.000 0.467 30 G N -2.988 106.006 108.800 0.322 0.000 2.880 30 G HA2 -0.028 3.938 3.960 0.010 0.000 0.209 30 G HA3 -0.028 3.938 3.960 0.010 0.000 0.209 30 G C 0.761 175.860 174.900 0.333 0.000 1.157 30 G CA 0.156 45.420 45.100 0.275 0.000 0.779 30 G HN 0.635 nan 8.290 nan 0.000 0.539 31 W N 0.777 122.095 121.300 0.030 0.000 2.128 31 W HA 0.427 5.093 4.660 0.009 0.000 0.356 31 W C 1.207 177.683 176.519 -0.072 0.000 0.891 31 W CA -1.271 56.067 57.345 -0.011 0.000 2.408 31 W CB 0.051 29.506 29.460 -0.009 0.000 1.234 31 W HN 0.253 nan 8.180 nan 0.000 0.597 32 G N 0.970 109.737 108.800 -0.055 0.000 2.166 32 G HA2 -0.093 3.873 3.960 0.010 0.000 0.260 32 G HA3 -0.093 3.873 3.960 0.010 0.000 0.260 32 G C 1.148 175.826 174.900 -0.370 0.000 0.986 32 G CA 0.807 45.802 45.100 -0.175 0.000 0.683 32 G HN 1.524 nan 8.290 nan 0.000 0.527 33 G N -1.485 106.929 108.800 -0.644 0.000 2.171 33 G HA2 -0.228 3.738 3.960 0.010 0.000 0.238 33 G HA3 -0.228 3.738 3.960 0.010 0.000 0.238 33 G C 0.724 175.191 174.900 -0.722 0.000 1.039 33 G CA 1.190 45.498 45.100 -1.321 0.000 0.759 33 G HN 0.911 nan 8.290 nan 0.000 0.501 34 Q N -0.859 118.554 119.800 -0.646 0.000 2.339 34 Q HA 0.312 4.658 4.340 0.010 0.000 0.205 34 Q C 1.632 177.416 176.000 -0.360 0.000 0.925 34 Q CA 0.791 56.148 55.803 -0.744 0.000 0.898 34 Q CB 0.639 28.349 28.738 -1.714 0.000 1.013 34 Q HN 0.627 nan 8.270 nan 0.000 0.504 35 G N 0.089 108.948 108.800 0.099 0.000 2.644 35 G HA2 0.411 4.377 3.960 0.010 0.000 0.307 35 G HA3 0.411 4.377 3.960 0.010 0.000 0.307 35 G C -1.103 173.943 174.900 0.243 0.000 1.250 35 G CA -0.666 44.625 45.100 0.318 0.000 0.996 35 G HN -0.016 nan 8.290 nan 0.000 0.489 36 Q N 0.226 120.107 119.800 0.135 0.000 2.373 36 Q HA 0.214 4.560 4.340 0.010 0.000 0.255 36 Q C -2.236 173.801 176.000 0.062 0.000 0.980 36 Q CA -1.128 54.693 55.803 0.030 0.000 0.882 36 Q CB 0.733 29.449 28.738 -0.037 0.000 1.249 36 Q HN 0.197 nan 8.270 nan 0.000 0.438 37 P HA -0.094 nan 4.420 nan 0.000 0.261 37 P C -0.168 177.138 177.300 0.010 0.000 1.183 37 P CA 0.307 63.440 63.100 0.054 0.000 0.761 37 P CB 0.633 32.327 31.700 -0.011 0.000 0.785 38 K N 2.657 123.038 120.400 -0.033 0.000 2.217 38 K HA -0.064 4.261 4.320 0.010 0.000 0.202 38 K C 0.552 177.186 176.600 0.056 0.000 1.051 38 K CA 1.408 57.611 56.287 -0.140 0.000 0.952 38 K CB -0.078 32.050 32.500 -0.620 0.000 0.736 38 K HN 0.653 nan 8.250 nan 0.000 0.453 39 D N -4.316 116.181 120.400 0.160 0.000 2.851 39 D HA 0.181 4.826 4.640 0.010 0.000 0.339 39 D C 0.351 176.765 176.300 0.191 0.000 1.347 39 D CA 0.003 54.126 54.000 0.205 0.000 0.888 39 D CB 0.154 41.146 40.800 0.320 0.000 1.431 39 D HN -0.168 nan 8.370 nan 0.000 0.509 40 A N -0.357 122.560 122.820 0.163 0.000 1.969 40 A HA -0.018 4.308 4.320 0.010 0.000 0.218 40 A C 1.914 179.598 177.584 0.166 0.000 1.169 40 A CA 2.377 54.492 52.037 0.130 0.000 0.635 40 A CB -1.160 17.896 19.000 0.094 0.000 0.810 40 A HN 0.596 nan 8.150 nan 0.000 0.445 41 T N -0.067 114.619 114.554 0.220 0.000 2.674 41 T HA -0.149 4.207 4.350 0.010 0.000 0.265 41 T C 1.732 176.663 174.700 0.385 0.000 1.039 41 T CA 1.607 63.871 62.100 0.273 0.000 1.150 41 T CB -0.428 68.423 68.868 -0.028 0.000 0.864 41 T HN 0.479 nan 8.240 nan 0.000 0.427 42 D N 0.642 121.305 120.400 0.439 0.000 2.116 42 D HA -0.105 4.541 4.640 0.010 0.000 0.193 42 D C 2.273 178.746 176.300 0.289 0.000 0.998 42 D CA 1.052 55.324 54.000 0.452 0.000 0.836 42 D CB -0.226 40.797 40.800 0.372 0.000 0.951 42 D HN 0.242 nan 8.370 nan 0.000 0.449 43 R N -0.474 120.137 120.500 0.186 0.000 2.193 43 R HA -0.069 4.277 4.340 0.010 0.000 0.229 43 R C 2.223 178.563 176.300 0.067 0.000 1.110 43 R CA 1.054 57.222 56.100 0.113 0.000 0.988 43 R CB -0.290 30.069 30.300 0.099 0.000 0.871 43 R HN 0.233 nan 8.270 nan 0.000 0.458 44 c N -0.814 117.812 118.600 0.044 0.000 2.422 44 c HA -0.088 4.488 4.570 0.010 0.000 0.279 44 c C 2.712 176.744 174.090 -0.097 0.000 1.305 44 c CA 0.265 56.495 56.329 -0.165 0.000 1.757 44 c CB -0.929 41.255 42.510 -0.542 0.000 1.962 44 c HN 0.667 nan 8.230 nan 0.000 0.499 45 c N -0.030 118.674 118.600 0.174 0.000 2.457 45 c HA -0.067 4.508 4.570 0.010 0.000 0.278 45 c C 2.426 176.596 174.090 0.134 0.000 1.309 45 c CA 0.641 57.160 56.329 0.317 0.000 1.735 45 c CB -1.557 41.323 42.510 0.616 0.000 1.992 45 c HN 0.686 nan 8.230 nan 0.000 0.493 46 F N 1.696 121.405 119.950 -0.401 0.000 2.146 46 F HA -0.067 4.465 4.527 0.009 0.000 0.298 46 F C 2.107 177.725 175.800 -0.304 0.000 1.096 46 F CA 1.480 58.989 58.000 -0.817 0.000 1.275 46 F CB -0.582 37.801 39.000 -1.028 0.000 1.008 46 F HN 0.034 nan 8.300 nan 0.000 0.480 47 V N 0.356 120.007 119.914 -0.438 0.000 2.515 47 V HA -0.272 3.854 4.120 0.010 0.000 0.250 47 V C 2.573 178.446 176.094 -0.369 0.000 1.058 47 V CA 2.114 64.135 62.300 -0.465 0.000 1.064 47 V CB -1.054 30.612 31.823 -0.261 0.000 0.675 47 V HN 0.503 nan 8.190 nan 0.000 0.461 48 H N 0.289 119.131 119.070 -0.380 0.000 2.293 48 H HA -0.186 4.376 4.556 0.011 0.000 0.300 48 H C 2.189 177.231 175.328 -0.477 0.000 1.082 48 H CA 2.142 57.916 56.048 -0.458 0.000 1.308 48 H CB 0.076 29.568 29.762 -0.450 0.000 1.375 48 H HN 0.388 nan 8.280 nan 0.000 0.495 49 D N -0.059 120.165 120.400 -0.293 0.000 2.116 49 D HA -0.158 4.488 4.640 0.010 0.000 0.193 49 D C 2.550 178.721 176.300 -0.215 0.000 0.998 49 D CA 1.299 55.196 54.000 -0.171 0.000 0.836 49 D CB -0.634 40.234 40.800 0.114 0.000 0.951 49 D HN 0.350 nan 8.370 nan 0.000 0.449 50 c N -0.156 118.236 118.600 -0.346 0.000 2.413 50 c HA -0.158 4.418 4.570 0.010 0.000 0.276 50 c C 3.036 176.986 174.090 -0.234 0.000 1.236 50 c CA 0.258 56.396 56.329 -0.319 0.000 1.735 50 c CB -1.041 41.169 42.510 -0.500 0.000 2.031 50 c HN 0.516 nan 8.230 nan 0.000 0.474 51 c N -0.033 118.392 118.600 -0.291 0.000 2.413 51 c HA -0.157 4.419 4.570 0.010 0.000 0.277 51 c C 2.673 176.718 174.090 -0.076 0.000 1.228 51 c CA 1.151 57.350 56.329 -0.216 0.000 1.731 51 c CB -1.538 40.798 42.510 -0.291 0.000 2.042 51 c HN 0.646 nan 8.230 nan 0.000 0.468 52 Y N 1.435 121.504 120.300 -0.386 0.000 2.165 52 Y HA -0.022 4.534 4.550 0.009 0.000 0.286 52 Y C 2.739 178.534 175.900 -0.175 0.000 1.155 52 Y CA 1.319 59.248 58.100 -0.286 0.000 1.164 52 Y CB -1.653 36.624 38.460 -0.304 0.000 0.978 52 Y HN 0.444 nan 8.280 nan 0.000 0.513 53 G N -0.158 108.651 108.800 0.015 0.000 2.505 53 G HA2 -0.312 3.654 3.960 0.010 0.000 0.220 53 G HA3 -0.312 3.654 3.960 0.010 0.000 0.220 53 G C 1.749 176.628 174.900 -0.035 0.000 1.145 53 G CA 1.058 46.148 45.100 -0.018 0.000 0.761 53 G HN 0.348 nan 8.290 nan 0.000 0.571 54 K N -0.403 119.965 120.400 -0.054 0.000 2.515 54 K HA 0.146 4.472 4.320 0.010 0.000 0.196 54 K C 0.573 177.142 176.600 -0.053 0.000 1.038 54 K CA 0.184 56.438 56.287 -0.055 0.000 0.967 54 K CB -0.042 32.417 32.500 -0.069 0.000 0.780 54 K HN 0.291 nan 8.250 nan 0.000 0.483 55 L N 1.465 122.654 121.223 -0.058 0.000 2.825 55 L HA 0.136 4.481 4.340 0.010 0.000 0.236 55 L C 0.434 177.262 176.870 -0.071 0.000 1.301 55 L CA -0.518 54.277 54.840 -0.074 0.000 0.977 55 L CB 0.695 42.688 42.059 -0.111 0.000 1.300 55 L HN -0.038 nan 8.230 nan 0.000 0.486 68 P HA -0.258 nan 4.420 nan 0.000 0.216 68 P C 0.473 177.547 177.300 -0.376 0.000 1.154 68 P CA 1.388 64.121 63.100 -0.612 0.000 0.865 68 P CB 0.239 31.048 31.700 -1.485 0.000 0.789 69 K N -1.428 118.848 120.400 -0.207 0.000 2.486 69 K HA 0.039 4.364 4.320 0.010 0.000 0.194 69 K C 1.415 178.064 176.600 0.082 0.000 1.033 69 K CA 1.571 57.881 56.287 0.039 0.000 1.004 69 K CB -0.295 32.266 32.500 0.101 0.000 0.798 69 K HN 0.360 nan 8.250 nan 0.000 0.495 70 T N -3.292 111.282 114.554 0.033 0.000 2.980 70 T HA 0.007 4.363 4.350 0.010 0.000 0.252 70 T C 0.438 175.161 174.700 0.039 0.000 0.962 70 T CA -0.442 61.687 62.100 0.048 0.000 0.932 70 T CB 0.028 68.913 68.868 0.029 0.000 1.188 70 T HN -0.140 nan 8.240 nan 0.000 0.500 71 D N 2.543 122.959 120.400 0.025 0.000 2.434 71 D HA 0.095 4.741 4.640 0.010 0.000 0.252 71 D C -0.151 176.184 176.300 0.058 0.000 1.185 71 D CA 0.041 54.065 54.000 0.040 0.000 0.886 71 D CB 0.560 41.383 40.800 0.037 0.000 1.148 71 D HN 0.107 nan 8.370 nan 0.000 0.483 72 R N 4.043 124.559 120.500 0.027 0.000 2.210 72 R HA 0.129 4.475 4.340 0.010 0.000 0.338 72 R C -0.285 176.019 176.300 0.006 0.000 1.062 72 R CA -0.414 55.660 56.100 -0.043 0.000 0.902 72 R CB 0.254 30.549 30.300 -0.009 0.000 1.050 72 R HN 0.462 nan 8.270 nan 0.000 0.461 73 Y N -0.154 120.222 120.300 0.127 0.000 2.436 73 Y HA 0.527 5.083 4.550 0.010 0.000 0.336 73 Y C 0.379 176.390 175.900 0.186 0.000 1.318 73 Y CA -1.318 56.855 58.100 0.122 0.000 1.493 73 Y CB 0.386 38.904 38.460 0.097 0.000 1.547 73 Y HN 0.371 nan 8.280 nan 0.000 0.549 74 S N 0.461 116.425 115.700 0.440 0.000 2.502 74 S HA 0.724 5.200 4.470 0.010 0.000 0.304 74 S C -1.449 173.445 174.600 0.489 0.000 1.097 74 S CA -0.589 57.822 58.200 0.352 0.000 1.045 74 S CB 0.906 64.212 63.200 0.177 0.000 1.019 74 S HN 0.991 nan 8.310 nan 0.000 0.481 75 Y N -0.541 119.897 120.300 0.231 0.000 2.644 75 Y HA 0.869 5.425 4.550 0.010 0.000 0.338 75 Y C -0.785 175.183 175.900 0.113 0.000 1.119 75 Y CA -1.336 56.870 58.100 0.177 0.000 1.060 75 Y CB 1.197 39.792 38.460 0.225 0.000 1.294 75 Y HN 0.693 nan 8.280 nan 0.000 0.472 76 S N 0.922 116.615 115.700 -0.011 0.000 2.547 76 S HA 0.584 5.059 4.470 0.010 0.000 0.281 76 S C -0.988 173.625 174.600 0.022 0.000 1.118 76 S CA -0.878 57.237 58.200 -0.143 0.000 0.947 76 S CB 1.129 64.293 63.200 -0.061 0.000 1.053 76 S HN 0.835 nan 8.310 nan 0.000 0.482 77 R N 2.214 122.697 120.500 -0.027 0.000 2.711 77 R HA 0.322 4.668 4.340 0.010 0.000 0.350 77 R C 0.651 176.955 176.300 0.006 0.000 1.146 77 R CA 0.325 56.458 56.100 0.056 0.000 1.190 77 R CB -0.208 30.183 30.300 0.151 0.000 1.312 77 R HN 0.721 nan 8.270 nan 0.000 0.635 78 E N 0.852 121.044 120.200 -0.014 0.000 2.511 78 E HA -0.075 4.281 4.350 0.010 0.000 0.196 78 E C 0.428 177.028 176.600 0.000 0.000 1.066 78 E CA 0.772 57.165 56.400 -0.012 0.000 0.871 78 E CB -0.228 29.460 29.700 -0.019 0.000 0.863 78 E HN 0.688 nan 8.360 nan 0.000 0.520 79 N N -2.298 116.407 118.700 0.008 0.000 2.232 79 N HA 0.239 4.985 4.740 0.010 0.000 0.240 79 N C 1.315 176.832 175.510 0.012 0.000 1.307 79 N CA 0.521 53.576 53.050 0.009 0.000 0.859 79 N CB 0.407 38.900 38.487 0.010 0.000 1.260 79 N HN 0.593 nan 8.380 nan 0.000 0.501 80 G N 0.013 108.824 108.800 0.017 0.000 2.234 80 G HA2 -0.269 3.697 3.960 0.010 0.000 0.260 80 G HA3 -0.269 3.697 3.960 0.010 0.000 0.260 80 G C -0.413 174.503 174.900 0.026 0.000 0.987 80 G CA 0.525 45.636 45.100 0.018 0.000 0.625 80 G HN 0.303 nan 8.290 nan 0.000 0.532 81 V N 2.044 121.978 119.914 0.032 0.000 2.409 81 V HA 0.527 4.653 4.120 0.010 0.000 0.291 81 V C 0.751 176.884 176.094 0.066 0.000 1.020 81 V CA -0.871 61.451 62.300 0.036 0.000 0.848 81 V CB 1.690 33.527 31.823 0.024 0.000 0.990 81 V HN 0.326 nan 8.190 nan 0.000 0.430 82 I N 6.126 126.746 120.570 0.082 0.000 2.598 82 I HA 0.221 4.397 4.170 0.010 0.000 0.284 82 I C -0.266 175.919 176.117 0.113 0.000 1.140 82 I CA 0.605 61.993 61.300 0.147 0.000 1.420 82 I CB 0.303 38.370 38.000 0.112 0.000 1.387 82 I HN 0.431 nan 8.210 nan 0.000 0.553 83 I N 6.230 126.895 120.570 0.159 0.000 2.468 83 I HA 0.235 4.411 4.170 0.010 0.000 0.284 83 I C -0.512 175.702 176.117 0.163 0.000 1.038 83 I CA -0.508 60.859 61.300 0.111 0.000 1.083 83 I CB 1.573 39.617 38.000 0.072 0.000 1.223 83 I HN 0.505 nan 8.210 nan 0.000 0.443 84 c N 5.528 124.194 118.600 0.112 0.000 2.627 84 c HA 0.390 4.966 4.570 0.010 0.000 0.404 84 c C 1.481 175.635 174.090 0.106 0.000 1.340 84 c CA -0.107 56.290 56.329 0.113 0.000 1.758 84 c CB -0.544 41.964 42.510 -0.003 0.000 2.501 84 c HN 0.961 nan 8.230 nan 0.000 0.588 85 G N 2.599 111.493 108.800 0.156 0.000 2.516 85 G HA2 0.371 4.337 3.960 0.010 0.000 0.276 85 G HA3 0.371 4.337 3.960 0.010 0.000 0.276 85 G C -0.211 174.742 174.900 0.088 0.000 1.390 85 G CA -0.056 45.111 45.100 0.112 0.000 1.050 85 G HN 0.717 nan 8.290 nan 0.000 0.519 86 E N -1.527 118.716 120.200 0.071 0.000 2.371 86 E HA 0.542 4.898 4.350 0.010 0.000 0.257 86 E C 0.513 177.158 176.600 0.075 0.000 1.134 86 E CA 0.880 57.314 56.400 0.058 0.000 0.919 86 E CB 0.918 30.643 29.700 0.042 0.000 1.025 86 E HN 0.957 nan 8.360 nan 0.000 0.438 87 G N 0.259 109.095 108.800 0.061 0.000 2.324 87 G HA2 0.268 4.234 3.960 0.010 0.000 0.293 87 G HA3 0.268 4.234 3.960 0.010 0.000 0.293 87 G C -0.326 174.601 174.900 0.046 0.000 1.297 87 G CA -0.219 44.921 45.100 0.067 0.000 0.853 87 G HN 0.764 nan 8.290 nan 0.000 0.535 91 c N 0.856 119.450 118.600 -0.011 0.000 2.413 91 c HA -0.130 4.445 4.570 0.010 0.000 0.277 91 c C 2.386 176.470 174.090 -0.010 0.000 1.228 91 c CA 1.727 58.043 56.329 -0.022 0.000 1.731 91 c CB -0.732 41.767 42.510 -0.018 0.000 2.042 91 c HN 0.449 nan 8.230 nan 0.000 0.468 92 E N 0.345 120.568 120.200 0.038 0.000 2.070 92 E HA -0.253 4.103 4.350 0.010 0.000 0.197 92 E C 2.169 178.784 176.600 0.025 0.000 1.004 92 E CA 1.493 57.958 56.400 0.108 0.000 0.805 92 E CB -0.128 29.662 29.700 0.150 0.000 0.744 92 E HN 0.611 nan 8.360 nan 0.000 0.451 93 K N 0.603 121.002 120.400 -0.001 0.000 2.002 93 K HA -0.201 4.125 4.320 0.010 0.000 0.209 93 K C 2.296 178.833 176.600 -0.106 0.000 1.048 93 K CA 1.559 57.819 56.287 -0.045 0.000 0.930 93 K CB -0.109 32.379 32.500 -0.019 0.000 0.714 93 K HN 0.104 nan 8.250 nan 0.000 0.438 94 Q N 0.416 120.164 119.800 -0.086 0.000 2.124 94 Q HA -0.102 4.244 4.340 0.010 0.000 0.202 94 Q C 2.133 178.053 176.000 -0.134 0.000 0.977 94 Q CA 1.235 56.978 55.803 -0.099 0.000 0.850 94 Q CB -0.098 28.594 28.738 -0.077 0.000 0.901 94 Q HN 0.334 nan 8.270 nan 0.000 0.429 95 I N -0.167 120.311 120.570 -0.153 0.000 2.252 95 I HA -0.302 3.874 4.170 0.010 0.000 0.245 95 I C 2.626 178.552 176.117 -0.319 0.000 1.102 95 I CA 0.577 61.775 61.300 -0.170 0.000 1.385 95 I CB -0.351 37.590 38.000 -0.100 0.000 1.064 95 I HN 0.372 nan 8.210 nan 0.000 0.414 96 c N 1.241 119.450 118.600 -0.652 0.000 2.429 96 c HA -0.140 4.435 4.570 0.010 0.000 0.277 96 c C 2.778 176.591 174.090 -0.462 0.000 1.262 96 c CA 1.067 56.748 56.329 -1.079 0.000 1.733 96 c CB -0.929 40.963 42.510 -1.031 0.000 2.010 96 c HN 0.430 nan 8.230 nan 0.000 0.483 97 E N -0.187 119.852 120.200 -0.268 0.000 2.268 97 E HA -0.126 4.230 4.350 0.010 0.000 0.195 97 E C 2.215 178.733 176.600 -0.136 0.000 0.995 97 E CA 1.136 57.439 56.400 -0.162 0.000 0.836 97 E CB -0.546 29.084 29.700 -0.117 0.000 0.763 97 E HN 0.765 nan 8.360 nan 0.000 0.491 98 c N 1.028 119.551 118.600 -0.128 0.000 2.489 98 c HA -0.085 4.490 4.570 0.010 0.000 0.279 98 c C 2.241 176.311 174.090 -0.034 0.000 1.266 98 c CA 0.470 56.743 56.329 -0.094 0.000 1.707 98 c CB -0.632 41.846 42.510 -0.054 0.000 2.059 98 c HN 0.393 nan 8.230 nan 0.000 0.481 99 D N 0.812 121.202 120.400 -0.017 0.000 2.104 99 D HA -0.159 4.487 4.640 0.010 0.000 0.194 99 D C 2.151 178.489 176.300 0.064 0.000 0.994 99 D CA 1.139 55.163 54.000 0.041 0.000 0.830 99 D CB -0.539 40.362 40.800 0.168 0.000 0.959 99 D HN 0.498 nan 8.370 nan 0.000 0.452 100 K N 0.689 121.050 120.400 -0.066 0.000 2.063 100 K HA -0.111 4.215 4.320 0.010 0.000 0.208 100 K C 1.947 178.505 176.600 -0.069 0.000 1.048 100 K CA 1.327 57.573 56.287 -0.069 0.000 0.928 100 K CB -0.073 32.373 32.500 -0.089 0.000 0.713 100 K HN 0.053 nan 8.250 nan 0.000 0.442 101 A N 0.815 123.585 122.820 -0.084 0.000 1.969 101 A HA -0.026 4.300 4.320 0.010 0.000 0.218 101 A C 2.244 179.726 177.584 -0.169 0.000 1.169 101 A CA 1.635 53.605 52.037 -0.110 0.000 0.635 101 A CB -0.474 18.460 19.000 -0.111 0.000 0.810 101 A HN 0.477 nan 8.150 nan 0.000 0.445 102 A N -0.045 122.671 122.820 -0.173 0.000 1.872 102 A HA 0.252 4.578 4.320 0.010 0.000 0.214 102 A C 2.517 179.754 177.584 -0.578 0.000 1.187 102 A CA 1.834 53.632 52.037 -0.397 0.000 0.614 102 A CB -1.069 17.751 19.000 -0.300 0.000 0.826 102 A HN 0.957 nan 8.150 nan 0.000 0.442 103 A N -0.361 122.335 122.820 -0.206 0.000 1.858 103 A HA -0.045 4.281 4.320 0.010 0.000 0.216 103 A C 2.211 179.715 177.584 -0.133 0.000 1.190 103 A CA 1.931 53.893 52.037 -0.125 0.000 0.617 103 A CB -1.145 17.822 19.000 -0.054 0.000 0.827 103 A HN 0.450 nan 8.150 nan 0.000 0.443 104 V N -0.790 119.052 119.914 -0.120 0.000 2.392 104 V HA -0.340 3.785 4.120 0.010 0.000 0.249 104 V C 2.708 178.731 176.094 -0.118 0.000 1.059 104 V CA 1.986 64.231 62.300 -0.091 0.000 1.051 104 V CB -1.323 30.451 31.823 -0.082 0.000 0.658 104 V HN 0.830 nan 8.190 nan 0.000 0.455 105 c N -0.209 118.256 118.600 -0.224 0.000 2.432 105 c HA -0.167 4.409 4.570 0.010 0.000 0.277 105 c C 2.544 176.526 174.090 -0.180 0.000 1.249 105 c CA 0.790 56.975 56.329 -0.240 0.000 1.725 105 c CB -1.195 41.095 42.510 -0.367 0.000 2.028 105 c HN 0.532 nan 8.230 nan 0.000 0.477 106 F N 1.512 121.360 119.950 -0.170 0.000 2.095 106 F HA -0.074 4.458 4.527 0.009 0.000 0.298 106 F C 2.629 178.372 175.800 -0.096 0.000 1.104 106 F CA 2.000 59.867 58.000 -0.222 0.000 1.232 106 F CB -1.232 37.408 39.000 -0.601 0.000 0.987 106 F HN 0.301 nan 8.300 nan 0.000 0.475 107 R N 0.984 121.539 120.500 0.091 0.000 2.097 107 R HA -0.208 4.138 4.340 0.010 0.000 0.236 107 R C 1.974 178.298 176.300 0.041 0.000 1.135 107 R CA 2.189 58.316 56.100 0.046 0.000 0.934 107 R CB -0.581 29.721 30.300 0.003 0.000 0.846 107 R HN 0.338 nan 8.270 nan 0.000 0.431 108 E N -0.233 119.977 120.200 0.017 0.000 2.331 108 E HA -0.147 4.209 4.350 0.010 0.000 0.199 108 E C 0.692 177.315 176.600 0.039 0.000 1.008 108 E CA 0.699 57.107 56.400 0.014 0.000 0.843 108 E CB -0.038 29.656 29.700 -0.010 0.000 0.761 108 E HN 0.450 nan 8.360 nan 0.000 0.507 109 N N 0.056 118.802 118.700 0.075 0.000 2.234 109 N HA 0.108 4.854 4.740 0.010 0.000 0.227 109 N C 1.175 176.774 175.510 0.149 0.000 1.151 109 N CA 0.023 53.137 53.050 0.106 0.000 0.865 109 N CB 0.641 39.199 38.487 0.118 0.000 1.066 109 N HN 0.149 nan 8.380 nan 0.000 0.515 110 L N 0.746 122.047 121.223 0.129 0.000 2.275 110 L HA -0.107 4.239 4.340 0.010 0.000 0.215 110 L C 2.077 179.009 176.870 0.103 0.000 1.119 110 L CA 0.959 55.872 54.840 0.122 0.000 0.790 110 L CB -0.024 42.053 42.059 0.032 0.000 0.919 110 L HN 0.090 nan 8.230 nan 0.000 0.443 111 R N -0.569 119.976 120.500 0.075 0.000 2.189 111 R HA -0.073 4.273 4.340 0.010 0.000 0.223 111 R C 1.595 177.933 176.300 0.063 0.000 1.092 111 R CA 1.438 57.571 56.100 0.054 0.000 0.989 111 R CB -1.521 28.801 30.300 0.037 0.000 0.876 111 R HN 0.330 nan 8.270 nan 0.000 0.457 112 T N -4.379 110.226 114.554 0.086 0.000 3.084 112 T HA 0.151 4.507 4.350 0.010 0.000 0.270 112 T C -0.052 174.704 174.700 0.094 0.000 1.008 112 T CA -0.747 61.395 62.100 0.069 0.000 0.900 112 T CB -0.386 68.517 68.868 0.058 0.000 1.084 112 T HN 0.258 nan 8.240 nan 0.000 0.538 113 Y N 3.061 123.366 120.300 0.009 0.000 2.717 113 Y HA 0.371 4.928 4.550 0.012 0.000 0.330 113 Y C 0.356 176.265 175.900 0.015 0.000 1.217 113 Y CA 0.099 58.204 58.100 0.008 0.000 1.506 113 Y CB 0.096 38.520 38.460 -0.060 0.000 1.268 113 Y HN 0.339 nan 8.280 nan 0.000 0.561 114 K N 6.465 126.728 120.400 -0.229 0.000 2.235 114 K HA 0.277 4.602 4.320 0.010 0.000 0.266 114 K C 0.471 176.953 176.600 -0.197 0.000 0.980 114 K CA -0.427 55.683 56.287 -0.295 0.000 0.849 114 K CB 1.336 33.337 32.500 -0.833 0.000 1.098 114 K HN 0.898 nan 8.250 nan 0.000 0.445 115 K N 0.968 121.415 120.400 0.078 0.000 2.211 115 K HA -0.126 4.200 4.320 0.010 0.000 0.203 115 K C 1.919 178.538 176.600 0.032 0.000 1.050 115 K CA 1.669 58.057 56.287 0.168 0.000 0.945 115 K CB 0.076 32.671 32.500 0.159 0.000 0.732 115 K HN 0.692 nan 8.250 nan 0.000 0.451 116 R N -0.788 119.705 120.500 -0.010 0.000 2.339 116 R HA -0.109 4.237 4.340 0.010 0.000 0.199 116 R C 0.835 177.284 176.300 0.250 0.000 1.018 116 R CA 0.988 57.133 56.100 0.076 0.000 1.036 116 R CB -0.334 30.024 30.300 0.097 0.000 0.899 116 R HN 0.359 nan 8.270 nan 0.000 0.473 117 Y N 0.723 120.855 120.300 -0.280 0.000 2.466 117 Y HA 0.246 4.802 4.550 0.010 0.000 0.272 117 Y C 0.835 176.432 175.900 -0.506 0.000 1.169 117 Y CA -0.899 56.846 58.100 -0.592 0.000 1.285 117 Y CB 0.342 37.935 38.460 -1.444 0.000 1.078 117 Y HN 0.001 nan 8.280 nan 0.000 0.523 118 M N 0.106 119.645 119.600 -0.102 0.000 2.233 118 M HA 0.264 4.750 4.480 0.010 0.000 0.350 118 M C 1.176 177.462 176.300 -0.024 0.000 1.176 118 M CA 0.178 55.447 55.300 -0.051 0.000 1.150 118 M CB 0.851 33.429 32.600 -0.037 0.000 1.530 118 M HN 0.259 nan 8.290 nan 0.000 0.459 119 A N 2.351 125.157 122.820 -0.022 0.000 2.774 119 A HA -0.251 4.075 4.320 0.010 0.000 0.290 119 A C -0.120 177.433 177.584 -0.052 0.000 1.484 119 A CA 0.792 52.812 52.037 -0.029 0.000 0.863 119 A CB -2.614 16.357 19.000 -0.048 0.000 0.989 119 A HN 0.826 nan 8.150 nan 0.000 0.554 120 Y N 0.216 120.406 120.300 -0.184 0.000 2.717 120 Y HA 0.353 4.909 4.550 0.009 0.000 0.330 120 Y C -1.699 174.026 175.900 -0.291 0.000 1.217 120 Y CA -0.731 57.222 58.100 -0.244 0.000 1.506 120 Y CB 0.396 38.652 38.460 -0.340 0.000 1.268 120 Y HN 0.320 nan 8.280 nan 0.000 0.561 121 P HA 0.124 nan 4.420 nan 0.000 0.264 121 P C -0.063 176.892 177.300 -0.575 0.000 1.236 121 P CA 0.802 63.559 63.100 -0.572 0.000 0.811 121 P CB -0.353 31.027 31.700 -0.533 0.000 0.840 125 L N 1.451 122.546 121.223 -0.214 0.000 2.591 125 L HA 0.208 4.554 4.340 0.010 0.000 0.228 125 L C 0.471 177.358 176.870 0.028 0.000 1.133 125 L CA 0.069 54.861 54.840 -0.080 0.000 0.880 125 L CB 0.261 42.249 42.059 -0.119 0.000 1.033 125 L HN 0.503 nan 8.230 nan 0.000 0.450 126 c N 1.411 119.988 118.600 -0.039 0.000 2.482 126 c HA 0.177 4.753 4.570 0.010 0.000 0.378 126 c C 0.967 175.107 174.090 0.083 0.000 1.284 126 c CA -1.047 55.293 56.329 0.018 0.000 1.826 126 c CB -0.407 42.087 42.510 -0.025 0.000 2.473 126 c HN 0.293 nan 8.230 nan 0.000 0.562 127 K N 3.306 123.747 120.400 0.068 0.000 2.326 127 K HA 0.302 4.628 4.320 0.010 0.000 0.275 127 K C 0.109 176.776 176.600 0.111 0.000 1.018 127 K CA 0.276 56.603 56.287 0.067 0.000 0.962 127 K CB 0.605 33.123 32.500 0.030 0.000 0.953 127 K HN 0.716 nan 8.250 nan 0.000 0.475 128 K N 2.047 122.506 120.400 0.098 0.000 2.444 128 K HA 0.527 4.853 4.320 0.010 0.000 0.252 128 K C -2.599 174.026 176.600 0.042 0.000 0.993 128 K CA -1.820 54.520 56.287 0.088 0.000 0.847 128 K CB 0.915 33.492 32.500 0.129 0.000 1.340 128 K HN 0.287 nan 8.250 nan 0.000 0.446 129 P HA 0.165 nan 4.420 nan 0.000 0.289 129 P C -0.739 176.569 177.300 0.014 0.000 1.299 129 P CA -0.592 62.518 63.100 0.016 0.000 0.766 129 P CB 0.282 31.982 31.700 0.001 0.000 1.226 130 A N 0.146 122.972 122.820 0.011 0.000 2.407 130 A HA 0.186 4.512 4.320 0.010 0.000 0.248 130 A C 0.536 178.113 177.584 -0.010 0.000 1.082 130 A CA -0.106 51.946 52.037 0.025 0.000 0.785 130 A CB -0.581 18.500 19.000 0.134 0.000 1.020 130 A HN 0.569 nan 8.150 nan 0.000 0.489 131 E N 0.445 120.561 120.200 -0.141 0.000 2.425 131 E HA 0.441 4.797 4.350 0.010 0.000 0.258 131 E C 0.732 177.392 176.600 0.100 0.000 1.151 131 E CA 0.955 57.294 56.400 -0.102 0.000 0.958 131 E CB 0.342 29.871 29.700 -0.286 0.000 0.968 131 E HN 0.799 nan 8.360 nan 0.000 0.451 132 K N 1.322 121.811 120.400 0.148 0.000 2.098 132 K HA 0.377 4.703 4.320 0.010 0.000 0.261 132 K C 0.176 176.964 176.600 0.313 0.000 0.987 132 K CA -0.329 56.084 56.287 0.210 0.000 0.916 132 K CB 0.063 nan 32.500 nan 0.000 1.039 132 K HN 0.717 nan 8.250 nan 0.000 0.455 133 c N 0.000 118.749 118.600 0.248 0.000 2.653 133 c HA 0.000 4.576 4.570 0.010 0.000 0.325 133 c CA 0.000 56.388 56.329 0.099 0.000 1.963 133 c CB 0.000 42.462 42.510 -0.080 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568