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 1jq8_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.710 174.600 0.183 0.000 1.055 1 S CA 0.000 58.269 58.200 0.116 0.000 1.107 1 S CB 0.000 63.236 63.200 0.061 0.000 0.593 2 L N 0.724 122.066 121.223 0.199 0.000 2.189 2 L HA 0.002 4.343 4.340 0.001 0.000 0.214 2 L C 2.407 179.369 176.870 0.153 0.000 1.097 2 L CA 1.702 56.674 54.840 0.220 0.000 0.764 2 L CB -1.314 40.840 42.059 0.157 0.000 0.900 2 L HN 0.746 nan 8.230 nan 0.000 0.436 3 L N -0.451 120.827 121.223 0.092 0.000 1.994 3 L HA -0.177 4.163 4.340 0.001 0.000 0.208 3 L C 2.371 179.275 176.870 0.056 0.000 1.071 3 L CA 1.780 56.650 54.840 0.051 0.000 0.745 3 L CB -0.735 41.334 42.059 0.016 0.000 0.892 3 L HN 0.191 nan 8.230 nan 0.000 0.431 4 E N -0.736 119.468 120.200 0.008 0.000 2.047 4 E HA -0.188 4.162 4.350 0.001 0.000 0.191 4 E C 1.950 178.689 176.600 0.231 0.000 0.987 4 E CA 1.373 57.795 56.400 0.036 0.000 0.799 4 E CB -0.638 28.780 29.700 -0.471 0.000 0.752 4 E HN 0.477 nan 8.360 nan 0.000 0.449 5 F N 1.114 121.117 119.950 0.088 0.000 2.126 5 F HA -0.072 4.455 4.527 0.001 0.000 0.299 5 F C 2.103 177.930 175.800 0.045 0.000 1.096 5 F CA 1.720 59.776 58.000 0.093 0.000 1.255 5 F CB -0.888 38.187 39.000 0.125 0.000 0.997 5 F HN 0.061 nan 8.300 nan 0.000 0.479 6 G N -0.149 108.659 108.800 0.013 0.000 2.408 6 G HA2 -0.302 3.659 3.960 0.001 0.000 0.217 6 G HA3 -0.302 3.659 3.960 0.001 0.000 0.217 6 G C 1.812 176.693 174.900 -0.032 0.000 1.150 6 G CA 0.789 45.819 45.100 -0.118 0.000 0.776 6 G HN 0.418 nan 8.290 nan 0.000 0.542 7 K N -0.322 120.118 120.400 0.067 0.000 2.057 7 K HA 0.041 4.362 4.320 0.001 0.000 0.206 7 K C 2.524 179.202 176.600 0.130 0.000 1.050 7 K CA 0.941 57.295 56.287 0.112 0.000 0.935 7 K CB -0.231 32.382 32.500 0.189 0.000 0.715 7 K HN 0.280 nan 8.250 nan 0.000 0.439 8 M N 0.644 120.327 119.600 0.138 0.000 2.086 8 M HA -0.164 4.316 4.480 0.001 0.000 0.261 8 M C 2.130 178.449 176.300 0.032 0.000 1.067 8 M CA 1.553 56.904 55.300 0.084 0.000 1.116 8 M CB -0.229 32.400 32.600 0.049 0.000 1.348 8 M HN 0.184 nan 8.290 nan 0.000 0.407 9 I N -0.070 120.470 120.570 -0.049 0.000 2.208 9 I HA -0.313 3.857 4.170 0.001 0.000 0.245 9 I C 2.390 178.481 176.117 -0.044 0.000 1.097 9 I CA 0.949 62.184 61.300 -0.109 0.000 1.363 9 I CB -0.454 37.357 38.000 -0.315 0.000 1.051 9 I HN 0.288 nan 8.210 nan 0.000 0.413 10 L N 0.998 122.207 121.223 -0.024 0.000 2.017 10 L HA -0.208 4.132 4.340 0.001 0.000 0.208 10 L C 2.341 179.222 176.870 0.019 0.000 1.073 10 L CA 1.907 56.748 54.840 0.001 0.000 0.745 10 L CB -0.689 41.374 42.059 0.007 0.000 0.894 10 L HN 0.162 nan 8.230 nan 0.000 0.432 11 E N -0.723 119.502 120.200 0.041 0.000 2.097 11 E HA -0.231 4.120 4.350 0.001 0.000 0.196 11 E C 1.992 178.616 176.600 0.040 0.000 1.000 11 E CA 1.615 58.048 56.400 0.055 0.000 0.804 11 E CB 0.012 29.772 29.700 0.099 0.000 0.740 11 E HN 0.519 nan 8.360 nan 0.000 0.454 12 E N -0.914 119.307 120.200 0.034 0.000 2.250 12 E HA -0.058 4.293 4.350 0.001 0.000 0.192 12 E C 2.049 178.665 176.600 0.026 0.000 0.986 12 E CA 1.464 57.880 56.400 0.028 0.000 0.849 12 E CB 0.298 30.013 29.700 0.025 0.000 0.797 12 E HN 0.385 nan 8.360 nan 0.000 0.482 13 T N -2.931 111.636 114.554 0.022 0.000 2.971 13 T HA 0.396 4.747 4.350 0.001 0.000 0.252 13 T C 1.048 175.748 174.700 -0.000 0.000 1.022 13 T CA 0.515 62.629 62.100 0.023 0.000 0.980 13 T CB 0.755 69.658 68.868 0.057 0.000 1.044 13 T HN 0.240 nan 8.240 nan 0.000 0.501 17 L N 2.490 123.696 121.223 -0.029 0.000 2.360 17 L HA 0.157 4.497 4.340 0.001 0.000 0.276 17 L C 1.660 178.528 176.870 -0.003 0.000 1.121 17 L CA 0.641 55.471 54.840 -0.017 0.000 0.845 17 L CB 0.662 42.710 42.059 -0.018 0.000 1.143 17 L HN 1.052 nan 8.230 nan 0.000 0.452 18 A N 5.687 128.497 122.820 -0.017 0.000 1.917 18 A HA -0.112 4.208 4.320 0.001 0.000 0.219 18 A C 1.035 178.620 177.584 0.001 0.000 1.182 18 A CA 1.264 53.289 52.037 -0.019 0.000 0.633 18 A CB -0.207 18.686 19.000 -0.178 0.000 0.819 18 A HN 0.631 nan 8.150 nan 0.000 0.448 19 I N 0.092 120.657 120.570 -0.009 0.000 2.378 19 I HA 0.246 4.416 4.170 0.001 0.000 0.291 19 I C -1.672 174.448 176.117 0.005 0.000 0.992 19 I CA -1.801 59.505 61.300 0.010 0.000 1.154 19 I CB 2.244 40.257 38.000 0.023 0.000 1.315 19 I HN 0.086 nan 8.210 nan 0.000 0.448 20 P HA 0.141 nan 4.420 nan 0.000 0.261 20 P C 0.897 178.197 177.300 -0.000 0.000 1.268 20 P CA 0.166 63.277 63.100 0.018 0.000 0.833 20 P CB 0.659 32.375 31.700 0.027 0.000 1.231 21 S N -0.141 115.523 115.700 -0.060 0.000 2.370 21 S HA -0.126 4.344 4.470 0.001 0.000 0.226 21 S C 0.857 175.274 174.600 -0.305 0.000 1.033 21 S CA 1.307 59.392 58.200 -0.191 0.000 1.011 21 S CB -0.676 62.297 63.200 -0.377 0.000 0.852 21 S HN 0.315 nan 8.310 nan 0.000 0.457 22 Y N 0.412 120.665 120.300 -0.079 0.000 2.660 22 Y HA 0.279 4.829 4.550 0.000 0.000 0.254 22 Y C 1.792 177.646 175.900 -0.077 0.000 1.176 22 Y CA -0.281 57.720 58.100 -0.165 0.000 1.195 22 Y CB 0.187 38.336 38.460 -0.519 0.000 1.190 22 Y HN 0.251 nan 8.280 nan 0.000 0.535 23 S N -1.671 114.081 115.700 0.087 0.000 2.535 23 S HA 0.036 4.506 4.470 0.001 0.000 0.214 23 S C 1.106 175.766 174.600 0.100 0.000 0.980 23 S CA 0.441 58.679 58.200 0.063 0.000 0.907 23 S CB -0.098 63.130 63.200 0.047 0.000 0.790 23 S HN 0.216 nan 8.310 nan 0.000 0.510 24 S N -0.578 115.203 115.700 0.134 0.000 3.082 24 S HA 0.331 4.802 4.470 0.001 0.000 0.253 24 S C -0.601 174.091 174.600 0.153 0.000 0.961 24 S CA -0.672 57.614 58.200 0.143 0.000 1.129 24 S CB -0.667 62.606 63.200 0.121 0.000 1.083 24 S HN 0.389 nan 8.310 nan 0.000 0.605 25 Y N 3.205 123.525 120.300 0.035 0.000 2.336 25 Y HA 0.510 5.060 4.550 0.001 0.000 0.335 25 Y C 1.189 177.066 175.900 -0.038 0.000 1.046 25 Y CA 1.196 59.289 58.100 -0.013 0.000 1.198 25 Y CB 0.305 38.723 38.460 -0.069 0.000 1.182 25 Y HN 0.668 nan 8.280 nan 0.000 0.502 26 G N 3.362 111.942 108.800 -0.366 0.000 2.578 26 G HA2 -0.338 3.623 3.960 0.001 0.000 0.275 26 G HA3 -0.338 3.623 3.960 0.001 0.000 0.275 26 G C 0.861 175.630 174.900 -0.219 0.000 1.271 26 G CA 0.011 44.800 45.100 -0.518 0.000 0.941 26 G HN 0.843 nan 8.290 nan 0.000 0.564 27 c N -1.533 116.950 118.600 -0.195 0.000 2.533 27 c HA 0.344 4.914 4.570 0.001 0.000 0.272 27 c C 2.052 175.967 174.090 -0.292 0.000 1.371 27 c CA 1.411 57.633 56.329 -0.177 0.000 1.758 27 c CB -1.048 41.315 42.510 -0.246 0.000 1.972 27 c HN 0.499 nan 8.230 nan 0.000 0.522 28 Y N -1.533 118.826 120.300 0.098 0.000 2.430 28 Y HA 0.235 4.786 4.550 0.001 0.000 0.248 28 Y C 1.365 177.353 175.900 0.146 0.000 1.108 28 Y CA -0.209 57.979 58.100 0.147 0.000 1.264 28 Y CB -0.112 38.468 38.460 0.201 0.000 1.172 28 Y HN 0.117 nan 8.280 nan 0.000 0.520 29 c N 2.147 120.911 118.600 0.274 0.000 2.298 29 c HA 0.746 5.316 4.570 0.001 0.000 0.451 29 c C 1.195 175.368 174.090 0.137 0.000 1.028 29 c CA 0.147 56.614 56.329 0.230 0.000 1.324 29 c CB -1.696 40.982 42.510 0.280 0.000 1.534 29 c HN 0.744 nan 8.230 nan 0.000 0.528 30 G N 0.802 109.636 108.800 0.058 0.000 2.512 30 G HA2 0.174 4.134 3.960 0.001 0.000 0.181 30 G HA3 0.174 4.134 3.960 0.001 0.000 0.181 30 G C -0.595 174.226 174.900 -0.132 0.000 1.173 30 G CA -0.441 44.630 45.100 -0.048 0.000 0.988 30 G HN 0.378 nan 8.290 nan 0.000 0.485 31 W N 1.125 122.490 121.300 0.108 0.000 2.762 31 W HA 0.453 5.113 4.660 0.000 0.000 0.265 31 W C 1.848 178.410 176.519 0.071 0.000 1.263 31 W CA 0.455 57.858 57.345 0.098 0.000 1.411 31 W CB -0.116 29.394 29.460 0.083 0.000 1.065 31 W HN 0.736 nan 8.180 nan 0.000 0.609 32 G N 0.559 109.501 108.800 0.237 0.000 2.720 32 G HA2 0.337 4.297 3.960 0.001 0.000 0.237 32 G HA3 0.337 4.297 3.960 0.001 0.000 0.237 32 G C 0.447 175.358 174.900 0.018 0.000 1.239 32 G CA 0.381 45.538 45.100 0.095 0.000 0.847 32 G HN 0.270 nan 8.290 nan 0.000 0.593 33 G N 0.219 108.992 108.800 -0.045 0.000 4.876 33 G HA2 0.546 4.506 3.960 0.001 0.000 0.219 33 G HA3 0.546 4.506 3.960 0.001 0.000 0.219 33 G C -0.253 174.649 174.900 0.003 0.000 0.877 33 G CA -0.234 44.866 45.100 0.001 0.000 0.718 33 G HN 0.836 nan 8.290 nan 0.000 0.518 34 K N -0.556 119.674 120.400 -0.283 0.000 2.658 34 K HA 0.772 5.093 4.320 0.001 0.000 0.293 34 K C 0.102 176.660 176.600 -0.071 0.000 1.026 34 K CA -0.367 55.906 56.287 -0.022 0.000 0.871 34 K CB 1.412 33.938 32.500 0.042 0.000 1.524 34 K HN 1.588 nan 8.250 nan 0.000 0.400 35 G N 0.186 109.059 108.800 0.121 0.000 2.710 35 G HA2 -0.146 3.814 3.960 0.001 0.000 0.668 35 G HA3 -0.146 3.814 3.960 0.001 0.000 0.668 35 G C -1.020 173.992 174.900 0.186 0.000 1.320 35 G CA -0.484 44.675 45.100 0.098 0.000 0.860 35 G HN 0.657 nan 8.290 nan 0.000 0.538 36 T N 3.384 117.984 114.554 0.077 0.000 2.794 36 T HA 0.529 4.879 4.350 0.001 0.000 0.296 36 T C -1.912 172.801 174.700 0.022 0.000 0.949 36 T CA -0.242 61.863 62.100 0.008 0.000 1.101 36 T CB 1.225 70.068 68.868 -0.041 0.000 0.905 36 T HN 0.515 nan 8.240 nan 0.000 0.516 37 P HA 0.052 nan 4.420 nan 0.000 0.264 37 P C 0.805 178.019 177.300 -0.144 0.000 1.183 37 P CA -0.259 62.837 63.100 -0.008 0.000 0.763 37 P CB 0.608 32.217 31.700 -0.150 0.000 0.807 38 K N 1.842 122.068 120.400 -0.290 0.000 2.097 38 K HA -0.040 4.280 4.320 0.001 0.000 0.205 38 K C 0.710 177.089 176.600 -0.369 0.000 1.050 38 K CA 1.638 57.607 56.287 -0.531 0.000 0.938 38 K CB -0.465 31.261 32.500 -1.290 0.000 0.718 38 K HN 0.674 nan 8.250 nan 0.000 0.442 39 D N -3.085 117.180 120.400 -0.225 0.000 2.946 39 D HA 0.274 4.915 4.640 0.001 0.000 0.337 39 D C 0.649 176.950 176.300 0.002 0.000 1.332 39 D CA -0.044 53.922 54.000 -0.058 0.000 0.935 39 D CB -0.026 40.800 40.800 0.045 0.000 1.440 39 D HN -0.141 nan 8.370 nan 0.000 0.540 40 A N -0.321 122.526 122.820 0.045 0.000 1.902 40 A HA -0.088 4.233 4.320 0.001 0.000 0.217 40 A C 1.972 179.609 177.584 0.088 0.000 1.181 40 A CA 2.624 54.692 52.037 0.052 0.000 0.623 40 A CB -1.390 17.648 19.000 0.062 0.000 0.818 40 A HN 0.590 nan 8.150 nan 0.000 0.443 41 T N -0.299 114.326 114.554 0.118 0.000 2.746 41 T HA -0.141 4.209 4.350 0.001 0.000 0.267 41 T C 1.728 176.535 174.700 0.179 0.000 1.039 41 T CA 1.638 63.827 62.100 0.149 0.000 1.142 41 T CB -0.389 68.435 68.868 -0.072 0.000 0.866 41 T HN 0.551 nan 8.240 nan 0.000 0.444 42 D N 0.763 121.258 120.400 0.160 0.000 2.144 42 D HA -0.041 4.600 4.640 0.001 0.000 0.199 42 D C 2.338 178.733 176.300 0.159 0.000 0.984 42 D CA 0.898 55.018 54.000 0.200 0.000 0.834 42 D CB -0.060 40.797 40.800 0.094 0.000 0.955 42 D HN 0.245 nan 8.370 nan 0.000 0.465 43 R N -0.579 119.964 120.500 0.072 0.000 2.148 43 R HA -0.047 4.293 4.340 0.001 0.000 0.227 43 R C 2.512 178.860 176.300 0.081 0.000 1.103 43 R CA 0.859 56.978 56.100 0.032 0.000 0.983 43 R CB -0.422 29.863 30.300 -0.026 0.000 0.874 43 R HN 0.300 nan 8.270 nan 0.000 0.451 44 c N -0.272 118.374 118.600 0.078 0.000 2.413 44 c HA -0.158 4.413 4.570 0.001 0.000 0.276 44 c C 2.873 176.958 174.090 -0.008 0.000 1.248 44 c CA 0.358 56.669 56.329 -0.030 0.000 1.742 44 c CB -0.810 41.630 42.510 -0.117 0.000 2.017 44 c HN 0.612 nan 8.230 nan 0.000 0.481 45 c N -0.241 118.465 118.600 0.176 0.000 2.440 45 c HA -0.082 4.489 4.570 0.001 0.000 0.278 45 c C 2.398 176.572 174.090 0.139 0.000 1.295 45 c CA 0.676 57.135 56.329 0.216 0.000 1.738 45 c CB -1.649 41.068 42.510 0.344 0.000 1.987 45 c HN 0.670 nan 8.230 nan 0.000 0.492 46 F N 1.903 121.802 119.950 -0.085 0.000 2.069 46 F HA -0.172 4.356 4.527 0.001 0.000 0.298 46 F C 2.251 177.937 175.800 -0.190 0.000 1.113 46 F CA 1.924 59.724 58.000 -0.334 0.000 1.214 46 F CB -0.592 38.046 39.000 -0.603 0.000 0.978 46 F HN 0.032 nan 8.300 nan 0.000 0.474 47 V N 0.369 120.227 119.914 -0.093 0.000 2.392 47 V HA -0.346 3.775 4.120 0.001 0.000 0.249 47 V C 2.568 178.524 176.094 -0.230 0.000 1.059 47 V CA 2.331 64.531 62.300 -0.166 0.000 1.051 47 V CB -1.100 30.688 31.823 -0.059 0.000 0.658 47 V HN 0.540 nan 8.190 nan 0.000 0.455 48 H N 0.040 118.933 119.070 -0.295 0.000 2.353 48 H HA -0.161 4.395 4.556 0.001 0.000 0.300 48 H C 2.116 177.190 175.328 -0.424 0.000 1.090 48 H CA 1.824 57.633 56.048 -0.397 0.000 1.327 48 H CB 0.135 29.651 29.762 -0.411 0.000 1.383 48 H HN 0.434 nan 8.280 nan 0.000 0.508 49 D N 0.073 120.289 120.400 -0.306 0.000 2.117 49 D HA -0.133 4.508 4.640 0.001 0.000 0.197 49 D C 2.486 178.608 176.300 -0.296 0.000 0.987 49 D CA 1.001 54.839 54.000 -0.270 0.000 0.829 49 D CB -0.649 40.062 40.800 -0.148 0.000 0.961 49 D HN 0.376 nan 8.370 nan 0.000 0.460 50 c N 0.424 118.773 118.600 -0.418 0.000 2.425 50 c HA -0.131 4.440 4.570 0.001 0.000 0.277 50 c C 3.034 176.993 174.090 -0.219 0.000 1.280 50 c CA -0.015 56.109 56.329 -0.341 0.000 1.744 50 c CB -0.997 41.264 42.510 -0.415 0.000 1.989 50 c HN 0.481 nan 8.230 nan 0.000 0.491 51 c N -0.313 118.140 118.600 -0.244 0.000 2.462 51 c HA -0.117 4.453 4.570 0.001 0.000 0.278 51 c C 2.633 176.674 174.090 -0.081 0.000 1.253 51 c CA 1.001 57.222 56.329 -0.180 0.000 1.713 51 c CB -1.466 40.899 42.510 -0.242 0.000 2.049 51 c HN 0.645 nan 8.230 nan 0.000 0.477 52 Y N 1.264 121.352 120.300 -0.353 0.000 2.256 52 Y HA 0.006 4.556 4.550 0.001 0.000 0.288 52 Y C 2.664 178.459 175.900 -0.174 0.000 1.155 52 Y CA 1.418 59.351 58.100 -0.278 0.000 1.203 52 Y CB -1.381 36.897 38.460 -0.304 0.000 0.980 52 Y HN 0.455 nan 8.280 nan 0.000 0.530 53 G N -0.863 107.937 108.800 -0.001 0.000 2.559 53 G HA2 -0.197 3.763 3.960 0.001 0.000 0.216 53 G HA3 -0.197 3.763 3.960 0.001 0.000 0.216 53 G C 1.322 176.196 174.900 -0.042 0.000 1.126 53 G CA 0.466 45.549 45.100 -0.027 0.000 0.778 53 G HN 0.307 nan 8.290 nan 0.000 0.543 54 N N 0.163 118.829 118.700 -0.056 0.000 2.273 54 N HA 0.195 4.935 4.740 0.001 0.000 0.231 54 N C 0.062 175.535 175.510 -0.061 0.000 1.134 54 N CA 0.006 53.022 53.050 -0.057 0.000 0.856 54 N CB 0.586 39.034 38.487 -0.065 0.000 1.068 54 N HN 0.223 nan 8.380 nan 0.000 0.510 55 L N 1.355 122.537 121.223 -0.068 0.000 2.999 55 L HA 0.384 4.725 4.340 0.001 0.000 0.263 55 L C -2.370 174.454 176.870 -0.077 0.000 1.320 55 L CA -1.351 53.436 54.840 -0.087 0.000 0.913 55 L CB 0.690 42.667 42.059 -0.137 0.000 1.296 55 L HN -0.272 nan 8.230 nan 0.000 0.546 68 P HA -0.194 nan 4.420 nan 0.000 0.214 68 P C 1.090 178.240 177.300 -0.249 0.000 1.172 68 P CA 1.777 64.530 63.100 -0.578 0.000 0.925 68 P CB 0.437 31.300 31.700 -1.394 0.000 0.793 69 K N -0.651 119.696 120.400 -0.088 0.000 2.360 69 K HA -0.043 4.277 4.320 0.001 0.000 0.201 69 K C 2.021 178.673 176.600 0.087 0.000 1.046 69 K CA 1.590 57.934 56.287 0.095 0.000 0.945 69 K CB -0.422 32.175 32.500 0.162 0.000 0.750 69 K HN 0.297 nan 8.250 nan 0.000 0.464 70 S N -1.092 114.634 115.700 0.044 0.000 2.613 70 S HA 0.054 4.525 4.470 0.001 0.000 0.235 70 S C 0.437 175.058 174.600 0.035 0.000 1.073 70 S CA -0.461 57.767 58.200 0.048 0.000 0.899 70 S CB 0.001 63.227 63.200 0.044 0.000 0.818 70 S HN 0.066 nan 8.310 nan 0.000 0.484 71 D N 3.323 123.739 120.400 0.027 0.000 2.382 71 D HA 0.148 4.788 4.640 0.001 0.000 0.259 71 D C -0.194 176.150 176.300 0.072 0.000 1.224 71 D CA 0.113 54.138 54.000 0.041 0.000 0.894 71 D CB 0.455 41.273 40.800 0.031 0.000 1.127 71 D HN 0.110 nan 8.370 nan 0.000 0.487 72 R N 3.409 123.932 120.500 0.039 0.000 2.438 72 R HA 0.252 4.593 4.340 0.001 0.000 0.287 72 R C -0.214 176.126 176.300 0.066 0.000 1.077 72 R CA -0.290 55.803 56.100 -0.013 0.000 1.034 72 R CB 0.269 30.556 30.300 -0.021 0.000 0.993 72 R HN 0.507 nan 8.270 nan 0.000 0.459 73 Y N -1.398 118.942 120.300 0.068 0.000 2.665 73 Y HA 0.682 5.233 4.550 0.001 0.000 0.336 73 Y C -0.605 175.363 175.900 0.114 0.000 1.085 73 Y CA -1.496 56.649 58.100 0.074 0.000 1.096 73 Y CB 1.442 39.943 38.460 0.068 0.000 1.301 73 Y HN 0.418 nan 8.280 nan 0.000 0.493 74 K N 0.752 121.390 120.400 0.396 0.000 2.340 74 K HA 0.678 4.998 4.320 0.001 0.000 0.244 74 K C -1.984 174.871 176.600 0.424 0.000 0.973 74 K CA -0.770 55.680 56.287 0.271 0.000 0.828 74 K CB 2.320 34.885 32.500 0.108 0.000 1.226 74 K HN 0.895 nan 8.250 nan 0.000 0.437 75 Y N -0.693 119.710 120.300 0.171 0.000 2.713 75 Y HA 0.663 5.213 4.550 0.001 0.000 0.335 75 Y C -1.818 174.134 175.900 0.087 0.000 1.222 75 Y CA -1.174 57.010 58.100 0.139 0.000 1.061 75 Y CB 1.226 39.806 38.460 0.199 0.000 1.314 75 Y HN 0.551 nan 8.280 nan 0.000 0.453 76 K N 0.927 121.407 120.400 0.134 0.000 2.555 76 K HA 0.536 4.856 4.320 0.001 0.000 0.279 76 K C -1.995 174.693 176.600 0.147 0.000 0.986 76 K CA -0.888 55.401 56.287 0.004 0.000 0.880 76 K CB 2.427 34.914 32.500 -0.023 0.000 1.474 76 K HN 0.896 nan 8.250 nan 0.000 0.433 77 R N 1.535 122.089 120.500 0.090 0.000 2.312 77 R HA 0.646 4.987 4.340 0.001 0.000 0.311 77 R C -1.249 175.085 176.300 0.057 0.000 1.004 77 R CA -0.612 55.548 56.100 0.100 0.000 0.902 77 R CB 1.089 31.446 30.300 0.095 0.000 1.073 77 R HN 0.313 nan 8.270 nan 0.000 0.457 78 V N 5.801 125.747 119.914 0.053 0.000 2.419 78 V HA 0.204 4.324 4.120 0.001 0.000 0.287 78 V C -0.518 175.593 176.094 0.029 0.000 1.017 78 V CA -0.700 61.621 62.300 0.035 0.000 0.844 78 V CB 1.272 33.115 31.823 0.032 0.000 1.011 78 V HN 1.015 nan 8.190 nan 0.000 0.429 79 N N 3.748 122.462 118.700 0.024 0.000 2.818 79 N HA -0.179 4.562 4.740 0.001 0.000 0.250 79 N C 1.114 176.637 175.510 0.022 0.000 1.108 79 N CA 1.952 55.014 53.050 0.019 0.000 0.745 79 N CB -1.211 37.285 38.487 0.016 0.000 1.104 79 N HN 1.477 nan 8.380 nan 0.000 0.557 80 G N -2.484 106.333 108.800 0.029 0.000 2.199 80 G HA2 -0.034 3.926 3.960 0.001 0.000 0.254 80 G HA3 -0.034 3.926 3.960 0.001 0.000 0.254 80 G C 0.152 175.075 174.900 0.038 0.000 0.982 80 G CA 0.630 45.750 45.100 0.032 0.000 0.632 80 G HN 1.280 nan 8.290 nan 0.000 0.529 81 A N 0.277 123.120 122.820 0.039 0.000 2.304 81 A HA 0.792 5.112 4.320 0.001 0.000 0.323 81 A C 0.487 178.107 177.584 0.061 0.000 1.195 81 A CA -0.637 51.423 52.037 0.038 0.000 0.826 81 A CB 0.691 19.705 19.000 0.023 0.000 1.184 81 A HN 0.728 nan 8.150 nan 0.000 0.496 82 I N 1.823 122.431 120.570 0.063 0.000 2.775 82 I HA 0.080 4.250 4.170 0.001 0.000 0.290 82 I C -0.490 175.678 176.117 0.085 0.000 1.203 82 I CA 0.510 61.870 61.300 0.100 0.000 1.433 82 I CB 0.561 38.565 38.000 0.007 0.000 1.354 82 I HN 0.267 nan 8.210 nan 0.000 0.579 83 V N 6.373 126.378 119.914 0.153 0.000 2.447 83 V HA 0.163 4.283 4.120 0.001 0.000 0.292 83 V C -0.195 175.989 176.094 0.151 0.000 1.021 83 V CA -0.734 61.630 62.300 0.107 0.000 0.850 83 V CB 1.385 33.259 31.823 0.085 0.000 1.005 83 V HN 0.831 nan 8.190 nan 0.000 0.426 84 c N 5.087 123.736 118.600 0.081 0.000 2.648 84 c HA 0.233 4.803 4.570 0.001 0.000 0.415 84 c C 1.274 175.414 174.090 0.084 0.000 1.366 84 c CA -0.510 55.870 56.329 0.084 0.000 1.756 84 c CB -0.826 41.659 42.510 -0.042 0.000 2.549 84 c HN 0.782 nan 8.230 nan 0.000 0.597 85 E N 2.041 122.318 120.200 0.129 0.000 3.056 85 E HA 0.184 4.534 4.350 0.001 0.000 0.275 85 E C -0.015 176.617 176.600 0.053 0.000 1.468 85 E CA 0.010 56.462 56.400 0.087 0.000 1.219 85 E CB 0.354 30.113 29.700 0.099 0.000 1.119 85 E HN 0.498 nan 8.360 nan 0.000 0.710 89 T N -1.225 113.339 114.554 0.016 0.000 2.766 89 T HA 0.418 4.768 4.350 0.001 0.000 0.295 89 T C 1.731 176.423 174.700 -0.013 0.000 1.024 89 T CA 1.098 63.200 62.100 0.002 0.000 1.018 89 T CB 1.311 70.181 68.868 0.004 0.000 1.002 89 T HN 1.214 nan 8.240 nan 0.000 0.532 90 S N -0.528 115.159 115.700 -0.021 0.000 2.365 90 S HA -0.177 4.293 4.470 0.001 0.000 0.225 90 S C 2.171 176.741 174.600 -0.049 0.000 1.039 90 S CA 1.621 59.801 58.200 -0.034 0.000 1.033 90 S CB -1.121 62.059 63.200 -0.032 0.000 0.887 90 S HN 0.798 nan 8.310 nan 0.000 0.447 91 c N 1.211 119.784 118.600 -0.045 0.000 2.413 91 c HA -0.027 4.543 4.570 0.001 0.000 0.276 91 c C 2.626 176.674 174.090 -0.070 0.000 1.248 91 c CA 1.071 57.363 56.329 -0.062 0.000 1.742 91 c CB -1.549 40.931 42.510 -0.050 0.000 2.017 91 c HN 0.701 nan 8.230 nan 0.000 0.481 92 E N 0.632 120.813 120.200 -0.031 0.000 2.077 92 E HA -0.184 4.166 4.350 0.001 0.000 0.193 92 E C 1.722 178.244 176.600 -0.129 0.000 0.989 92 E CA 1.378 57.773 56.400 -0.008 0.000 0.800 92 E CB -0.173 29.570 29.700 0.073 0.000 0.746 92 E HN 0.643 nan 8.360 nan 0.000 0.452 93 N N 0.040 118.677 118.700 -0.104 0.000 2.216 93 N HA -0.056 4.685 4.740 0.001 0.000 0.183 93 N C 1.559 176.962 175.510 -0.178 0.000 1.017 93 N CA 0.751 53.720 53.050 -0.136 0.000 0.861 93 N CB 0.096 38.537 38.487 -0.077 0.000 0.986 93 N HN 0.012 nan 8.380 nan 0.000 0.428 94 R N 0.121 120.531 120.500 -0.151 0.000 2.090 94 R HA 0.115 4.455 4.340 0.001 0.000 0.228 94 R C 1.884 178.070 176.300 -0.189 0.000 1.110 94 R CA 0.781 56.792 56.100 -0.148 0.000 0.973 94 R CB -0.207 30.023 30.300 -0.115 0.000 0.869 94 R HN 0.252 nan 8.270 nan 0.000 0.440 95 I N -0.048 120.385 120.570 -0.228 0.000 2.252 95 I HA -0.341 3.829 4.170 0.001 0.000 0.245 95 I C 2.729 178.618 176.117 -0.379 0.000 1.102 95 I CA 0.854 62.007 61.300 -0.245 0.000 1.385 95 I CB -0.352 37.530 38.000 -0.198 0.000 1.064 95 I HN 0.321 nan 8.210 nan 0.000 0.414 96 c N 1.285 119.442 118.600 -0.738 0.000 2.413 96 c HA -0.154 4.417 4.570 0.001 0.000 0.276 96 c C 2.817 176.641 174.090 -0.443 0.000 1.248 96 c CA 1.161 56.884 56.329 -1.009 0.000 1.742 96 c CB -0.916 41.006 42.510 -0.981 0.000 2.017 96 c HN 0.440 nan 8.230 nan 0.000 0.481 97 E N -0.065 119.955 120.200 -0.300 0.000 2.072 97 E HA -0.155 4.195 4.350 0.001 0.000 0.191 97 E C 2.320 178.815 176.600 -0.175 0.000 0.985 97 E CA 1.553 57.835 56.400 -0.197 0.000 0.801 97 E CB -0.835 28.775 29.700 -0.151 0.000 0.750 97 E HN 0.761 nan 8.360 nan 0.000 0.452 98 c N 1.474 119.975 118.600 -0.165 0.000 2.413 98 c HA -0.143 4.428 4.570 0.001 0.000 0.276 98 c C 2.276 176.273 174.090 -0.155 0.000 1.248 98 c CA 0.785 57.022 56.329 -0.154 0.000 1.742 98 c CB -0.810 41.631 42.510 -0.115 0.000 2.017 98 c HN 0.399 nan 8.230 nan 0.000 0.481 99 D N 0.472 120.758 120.400 -0.189 0.000 2.117 99 D HA -0.129 4.512 4.640 0.001 0.000 0.197 99 D C 2.137 178.320 176.300 -0.195 0.000 0.987 99 D CA 1.088 54.864 54.000 -0.372 0.000 0.829 99 D CB -0.506 40.166 40.800 -0.213 0.000 0.961 99 D HN 0.548 nan 8.370 nan 0.000 0.460 100 K N 0.792 121.091 120.400 -0.169 0.000 2.032 100 K HA -0.144 4.177 4.320 0.001 0.000 0.209 100 K C 2.016 178.535 176.600 -0.135 0.000 1.048 100 K CA 1.492 57.694 56.287 -0.141 0.000 0.927 100 K CB -0.109 32.300 32.500 -0.151 0.000 0.712 100 K HN 0.033 nan 8.250 nan 0.000 0.441 101 A N 0.927 123.658 122.820 -0.149 0.000 1.940 101 A HA -0.121 4.200 4.320 0.001 0.000 0.219 101 A C 2.318 179.768 177.584 -0.223 0.000 1.176 101 A CA 1.987 53.931 52.037 -0.154 0.000 0.631 101 A CB -0.786 18.130 19.000 -0.140 0.000 0.814 101 A HN 0.536 nan 8.150 nan 0.000 0.446 102 A N -0.265 122.384 122.820 -0.284 0.000 1.872 102 A HA 0.249 4.569 4.320 0.001 0.000 0.214 102 A C 2.528 179.686 177.584 -0.710 0.000 1.187 102 A CA 1.872 53.574 52.037 -0.559 0.000 0.614 102 A CB -1.090 17.530 19.000 -0.634 0.000 0.826 102 A HN 1.059 nan 8.150 nan 0.000 0.442 103 A N 0.083 122.752 122.820 -0.253 0.000 1.892 103 A HA -0.154 4.166 4.320 0.001 0.000 0.218 103 A C 2.113 179.635 177.584 -0.104 0.000 1.188 103 A CA 1.741 53.728 52.037 -0.083 0.000 0.631 103 A CB -0.665 18.359 19.000 0.040 0.000 0.822 103 A HN 0.506 nan 8.150 nan 0.000 0.447 104 I N -1.156 119.341 120.570 -0.122 0.000 2.315 104 I HA -0.242 3.928 4.170 0.001 0.000 0.248 104 I C 2.645 178.708 176.117 -0.091 0.000 1.117 104 I CA 0.972 62.225 61.300 -0.079 0.000 1.404 104 I CB -0.359 37.597 38.000 -0.072 0.000 1.071 104 I HN 0.571 nan 8.210 nan 0.000 0.419 105 c N 0.931 119.418 118.600 -0.189 0.000 2.429 105 c HA -0.204 4.366 4.570 0.001 0.000 0.277 105 c C 2.797 176.855 174.090 -0.053 0.000 1.262 105 c CA 0.685 56.915 56.329 -0.165 0.000 1.733 105 c CB -1.026 41.315 42.510 -0.281 0.000 2.010 105 c HN 0.418 nan 8.230 nan 0.000 0.483 106 F N 1.385 121.266 119.950 -0.115 0.000 2.126 106 F HA -0.040 4.487 4.527 0.001 0.000 0.299 106 F C 2.604 178.375 175.800 -0.048 0.000 1.096 106 F CA 1.882 59.794 58.000 -0.146 0.000 1.255 106 F CB -1.185 37.558 39.000 -0.429 0.000 0.997 106 F HN 0.302 nan 8.300 nan 0.000 0.479 107 R N 0.573 121.154 120.500 0.136 0.000 2.075 107 R HA -0.157 4.183 4.340 0.001 0.000 0.232 107 R C 2.016 178.357 176.300 0.067 0.000 1.126 107 R CA 1.500 57.650 56.100 0.083 0.000 0.963 107 R CB -0.328 29.998 30.300 0.044 0.000 0.858 107 R HN 0.335 nan 8.270 nan 0.000 0.435 108 Q N -0.192 119.638 119.800 0.049 0.000 2.226 108 Q HA -0.079 4.262 4.340 0.001 0.000 0.204 108 Q C 0.572 176.608 176.000 0.059 0.000 0.975 108 Q CA 1.069 56.895 55.803 0.038 0.000 0.866 108 Q CB 0.097 28.845 28.738 0.015 0.000 0.915 108 Q HN 0.436 nan 8.270 nan 0.000 0.440 109 N N -0.144 118.612 118.700 0.093 0.000 2.234 109 N HA 0.137 4.877 4.740 0.001 0.000 0.227 109 N C 0.971 176.574 175.510 0.155 0.000 1.151 109 N CA 0.040 53.160 53.050 0.115 0.000 0.865 109 N CB 0.657 39.219 38.487 0.124 0.000 1.066 109 N HN 0.211 nan 8.380 nan 0.000 0.515 110 L N 0.649 121.954 121.223 0.137 0.000 2.187 110 L HA -0.155 4.185 4.340 0.001 0.000 0.213 110 L C 2.073 179.021 176.870 0.131 0.000 1.100 110 L CA 1.024 55.944 54.840 0.133 0.000 0.765 110 L CB -0.356 41.739 42.059 0.060 0.000 0.904 110 L HN 0.282 nan 8.230 nan 0.000 0.437 111 N N -0.792 117.970 118.700 0.103 0.000 2.132 111 N HA -0.202 4.539 4.740 0.001 0.000 0.191 111 N C 1.100 176.677 175.510 0.111 0.000 1.015 111 N CA 1.828 54.931 53.050 0.087 0.000 0.864 111 N CB 0.173 38.700 38.487 0.068 0.000 1.006 111 N HN 0.384 nan 8.380 nan 0.000 0.430 112 T N -3.519 111.121 114.554 0.143 0.000 3.182 112 T HA 0.067 4.418 4.350 0.001 0.000 0.277 112 T C -0.082 174.753 174.700 0.224 0.000 1.013 112 T CA -0.576 61.617 62.100 0.155 0.000 0.900 112 T CB -0.448 68.496 68.868 0.128 0.000 1.098 112 T HN 0.144 nan 8.240 nan 0.000 0.543 113 Y N 2.913 123.279 120.300 0.109 0.000 2.632 113 Y HA 0.435 4.985 4.550 0.001 0.000 0.329 113 Y C -0.328 175.678 175.900 0.176 0.000 1.174 113 Y CA -0.372 57.812 58.100 0.139 0.000 1.469 113 Y CB 0.334 38.807 38.460 0.022 0.000 1.242 113 Y HN 0.131 nan 8.280 nan 0.000 0.540 114 S N 6.791 122.541 115.700 0.082 0.000 2.449 114 S HA 0.266 4.737 4.470 0.001 0.000 0.310 114 S C 0.699 175.217 174.600 -0.137 0.000 1.096 114 S CA -1.022 57.177 58.200 -0.001 0.000 1.095 114 S CB 1.636 64.757 63.200 -0.131 0.000 1.007 114 S HN 0.768 nan 8.310 nan 0.000 0.474 115 K N 2.235 122.624 120.400 -0.018 0.000 2.147 115 K HA -0.159 4.161 4.320 0.001 0.000 0.205 115 K C 1.870 178.378 176.600 -0.152 0.000 1.049 115 K CA 1.152 57.434 56.287 -0.009 0.000 0.936 115 K CB -0.119 32.404 32.500 0.039 0.000 0.722 115 K HN 0.630 nan 8.250 nan 0.000 0.446 116 K N -0.157 120.078 120.400 -0.274 0.000 2.442 116 K HA -0.148 4.172 4.320 0.001 0.000 0.198 116 K C 0.769 177.152 176.600 -0.362 0.000 1.044 116 K CA 1.287 57.373 56.287 -0.335 0.000 0.948 116 K CB -0.087 32.155 32.500 -0.431 0.000 0.762 116 K HN 0.113 nan 8.250 nan 0.000 0.472 117 Y N 1.104 121.185 120.300 -0.365 0.000 2.457 117 Y HA 0.314 4.864 4.550 0.001 0.000 0.263 117 Y C 0.711 176.254 175.900 -0.595 0.000 1.164 117 Y CA -0.584 57.154 58.100 -0.602 0.000 1.274 117 Y CB -0.092 37.649 38.460 -1.198 0.000 1.097 117 Y HN -0.029 nan 8.280 nan 0.000 0.523 118 M N 0.183 119.636 119.600 -0.244 0.000 2.242 118 M HA 0.118 4.598 4.480 0.001 0.000 0.344 118 M C 0.642 176.948 176.300 0.010 0.000 1.140 118 M CA 0.082 55.334 55.300 -0.081 0.000 1.160 118 M CB 0.559 33.160 32.600 0.002 0.000 1.491 118 M HN 0.124 nan 8.290 nan 0.000 0.459 119 L N 0.906 122.160 121.223 0.051 0.000 3.737 119 L HA -0.273 4.068 4.340 0.001 0.000 0.418 119 L C -0.547 176.363 176.870 0.066 0.000 1.216 119 L CA 0.049 54.926 54.840 0.061 0.000 0.915 119 L CB -2.160 39.920 42.059 0.036 0.000 1.834 119 L HN 0.615 nan 8.230 nan 0.000 0.943 120 Y N 2.225 122.495 120.300 -0.051 0.000 2.544 120 Y HA 0.237 4.788 4.550 0.001 0.000 0.330 120 Y C -1.360 174.509 175.900 -0.052 0.000 1.136 120 Y CA -1.724 56.335 58.100 -0.069 0.000 1.417 120 Y CB 0.610 39.008 38.460 -0.102 0.000 1.229 120 Y HN -0.039 nan 8.280 nan 0.000 0.532 121 P HA -0.001 nan 4.420 nan 0.000 0.267 121 P C -0.441 176.687 177.300 -0.287 0.000 1.209 121 P CA -0.118 62.814 63.100 -0.281 0.000 0.763 121 P CB 0.434 31.920 31.700 -0.357 0.000 0.816 125 L N 1.668 122.410 121.223 -0.802 0.000 2.610 125 L HA 0.193 4.534 4.340 0.001 0.000 0.232 125 L C -0.207 176.591 176.870 -0.119 0.000 1.149 125 L CA 0.282 54.779 54.840 -0.572 0.000 0.872 125 L CB -0.296 41.301 42.059 -0.769 0.000 0.992 125 L HN 0.327 nan 8.230 nan 0.000 0.447 126 c N 1.094 119.664 118.600 -0.051 0.000 2.293 126 c HA 0.584 5.154 4.570 0.001 0.000 0.323 126 c C 0.094 174.191 174.090 0.011 0.000 1.240 126 c CA -1.038 55.295 56.329 0.007 0.000 1.497 126 c CB 0.603 43.103 42.510 -0.015 0.000 2.171 126 c HN 0.112 nan 8.230 nan 0.000 0.465 127 K N 1.653 122.068 120.400 0.026 0.000 2.469 127 K HA 0.822 5.142 4.320 0.001 0.000 0.254 127 K C -0.228 176.400 176.600 0.047 0.000 0.939 127 K CA -0.115 56.197 56.287 0.041 0.000 0.812 127 K CB 2.036 34.565 32.500 0.049 0.000 1.301 127 K HN 1.197 nan 8.250 nan 0.000 0.433 128 G N 1.478 110.312 108.800 0.056 0.000 2.906 128 G HA2 -0.080 3.881 3.960 0.001 0.000 0.686 128 G HA3 -0.080 3.881 3.960 0.001 0.000 0.686 128 G C -1.278 173.678 174.900 0.093 0.000 1.170 128 G CA -0.868 44.270 45.100 0.063 0.000 0.775 128 G HN 0.451 nan 8.290 nan 0.000 0.630 129 E N 0.179 120.436 120.200 0.095 0.000 2.227 129 E HA 0.615 4.966 4.350 0.001 0.000 0.282 129 E C -0.335 176.347 176.600 0.137 0.000 1.015 129 E CA -0.797 55.683 56.400 0.132 0.000 0.823 129 E CB 1.366 31.130 29.700 0.108 0.000 1.081 129 E HN 0.995 nan 8.360 nan 0.000 0.396 130 L N 4.957 126.306 121.223 0.210 0.000 2.313 130 L HA 0.404 4.744 4.340 0.001 0.000 0.273 130 L C -0.376 176.662 176.870 0.281 0.000 1.028 130 L CA -0.289 54.648 54.840 0.162 0.000 0.871 130 L CB 0.351 42.427 42.059 0.029 0.000 1.242 130 L HN 0.495 nan 8.230 nan 0.000 0.434 133 c N 0.000 118.686 118.600 0.144 0.000 2.653 133 c HA 0.000 4.570 4.570 0.001 0.000 0.325 133 c CA 0.000 56.373 56.329 0.074 0.000 1.963 133 c CB 0.000 42.454 42.510 -0.093 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568