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 3na2_1_C DATA FIRST_RESID 4 DATA SEQUENCE GVTDRIGQXI LEXFRTGXCL FSVRSPGGVA ELYGGEARKV EITGTSLTIE DATA SEQUENCE REDWHLHCKL ETVETVVFDL SPKXXXGIRX AVVFRDKHQA PVLRAAWLPR DATA SEQUENCE LXPETPSPPE QFWAFTQRYI DLPXVVDARN RQLV 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.918 174.900 0.030 0.000 0.946 4 G CA 0.000 45.112 45.100 0.019 0.000 0.502 5 V N 1.537 121.469 119.914 0.029 0.000 2.343 5 V HA -0.071 4.049 4.120 0.000 0.000 0.247 5 V C 2.722 178.846 176.094 0.050 0.000 1.051 5 V CA 3.720 66.046 62.300 0.042 0.000 1.036 5 V CB -0.778 31.065 31.823 0.034 0.000 0.654 5 V HN 0.527 nan 8.190 nan 0.000 0.451 6 T N 0.171 114.746 114.554 0.034 0.000 2.665 6 T HA -0.214 4.136 4.350 0.000 0.000 0.268 6 T C 1.572 176.290 174.700 0.031 0.000 1.035 6 T CA 2.046 64.162 62.100 0.026 0.000 1.151 6 T CB -0.514 68.361 68.868 0.012 0.000 0.862 6 T HN 0.650 nan 8.240 nan 0.000 0.438 7 D N 0.319 120.739 120.400 0.033 0.000 2.218 7 D HA -0.045 4.595 4.640 0.000 0.000 0.204 7 D C 2.410 178.750 176.300 0.066 0.000 0.976 7 D CA 0.661 54.684 54.000 0.037 0.000 0.853 7 D CB -0.096 40.722 40.800 0.031 0.000 0.939 7 D HN 0.226 nan 8.370 nan 0.000 0.481 8 R N 0.407 120.962 120.500 0.091 0.000 2.062 8 R HA 0.068 4.408 4.340 0.000 0.000 0.226 8 R C 2.590 178.987 176.300 0.161 0.000 1.125 8 R CA 0.150 56.345 56.100 0.158 0.000 0.966 8 R CB -0.667 29.739 30.300 0.177 0.000 0.861 8 R HN 0.259 nan 8.270 nan 0.000 0.433 9 I N 0.118 120.761 120.570 0.121 0.000 2.145 9 I HA -0.276 3.894 4.170 0.000 0.000 0.244 9 I C 2.402 178.536 176.117 0.028 0.000 1.075 9 I CA 1.823 63.186 61.300 0.104 0.000 1.332 9 I CB -0.699 37.349 38.000 0.080 0.000 1.033 9 I HN 0.308 nan 8.210 nan 0.000 0.410 10 G N -0.370 108.434 108.800 0.007 0.000 2.408 10 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 10 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 10 G C 0.998 175.912 174.900 0.023 0.000 1.150 10 G CA 0.003 45.088 45.100 -0.025 0.000 0.776 10 G HN 0.395 nan 8.290 nan 0.000 0.542 14 L N 2.224 123.519 121.223 0.119 0.000 2.017 14 L HA 0.009 4.350 4.340 0.000 0.000 0.208 14 L C 1.382 178.407 176.870 0.259 0.000 1.073 14 L CA 2.015 56.934 54.840 0.131 0.000 0.745 14 L CB -0.330 41.778 42.059 0.081 0.000 0.894 14 L HN 0.158 nan 8.230 nan 0.000 0.432 18 R N 0.489 121.034 120.500 0.076 0.000 2.193 18 R HA -0.089 4.251 4.340 0.000 0.000 0.229 18 R C 1.654 177.866 176.300 -0.147 0.000 1.110 18 R CA 1.632 57.699 56.100 -0.055 0.000 0.988 18 R CB -0.680 29.700 30.300 0.134 0.000 0.871 18 R HN 0.339 nan 8.270 nan 0.000 0.458 19 T N 0.164 114.628 114.554 -0.149 0.000 2.778 19 T HA -0.071 4.280 4.350 0.000 0.000 0.269 19 T C 0.960 175.523 174.700 -0.228 0.000 1.050 19 T CA 1.285 63.269 62.100 -0.193 0.000 1.137 19 T CB -0.340 68.308 68.868 -0.367 0.000 0.860 19 T HN 0.695 nan 8.240 nan 0.000 0.468 23 L N 1.997 122.942 121.223 -0.462 0.000 2.280 23 L HA 0.794 5.134 4.340 0.000 0.000 0.287 23 L C -1.127 175.438 176.870 -0.508 0.000 1.023 23 L CA 0.224 54.737 54.840 -0.545 0.000 0.819 23 L CB 0.094 41.859 42.059 -0.491 0.000 1.212 23 L HN 0.525 nan 8.230 nan 0.000 0.420 24 F N 3.257 122.989 119.950 -0.364 0.000 2.404 24 F HA 0.614 5.142 4.527 0.000 0.000 0.339 24 F C 0.617 176.257 175.800 -0.265 0.000 1.105 24 F CA -0.047 57.810 58.000 -0.238 0.000 1.087 24 F CB 1.858 40.739 39.000 -0.197 0.000 1.143 24 F HN 0.622 nan 8.300 nan 0.000 0.491 25 S N 2.236 117.942 115.700 0.010 0.000 2.594 25 S HA 0.789 5.259 4.470 0.000 0.000 0.296 25 S C -1.269 173.345 174.600 0.023 0.000 1.124 25 S CA -0.784 57.398 58.200 -0.030 0.000 1.011 25 S CB 1.347 64.518 63.200 -0.049 0.000 1.016 25 S HN 0.327 nan 8.310 nan 0.000 0.485 26 V N 3.775 123.686 119.914 -0.004 0.000 2.398 26 V HA 0.606 4.726 4.120 0.000 0.000 0.286 26 V C 0.204 176.306 176.094 0.014 0.000 1.026 26 V CA -0.704 61.606 62.300 0.017 0.000 0.868 26 V CB 1.425 33.251 31.823 0.005 0.000 0.982 26 V HN 0.969 nan 8.190 nan 0.000 0.443 27 R N 3.189 123.705 120.500 0.028 0.000 2.437 27 R HA 0.629 4.969 4.340 0.000 0.000 0.310 27 R C 0.077 176.393 176.300 0.027 0.000 0.955 27 R CA -0.188 55.927 56.100 0.024 0.000 0.851 27 R CB 1.702 32.018 30.300 0.027 0.000 1.161 27 R HN 0.894 nan 8.270 nan 0.000 0.446 28 S N 3.304 119.017 115.700 0.021 0.000 2.730 28 S HA 0.452 4.922 4.470 0.000 0.000 0.284 28 S C -1.876 172.735 174.600 0.019 0.000 1.153 28 S CA -1.207 57.006 58.200 0.021 0.000 0.995 28 S CB 1.553 64.764 63.200 0.018 0.000 1.058 28 S HN 0.516 nan 8.310 nan 0.000 0.552 29 P HA 0.186 nan 4.420 nan 0.000 0.234 29 P C 0.653 177.960 177.300 0.012 0.000 1.167 29 P CA 0.914 64.023 63.100 0.014 0.000 0.763 29 P CB -0.233 31.474 31.700 0.012 0.000 0.835 30 G N -1.969 106.838 108.800 0.011 0.000 4.385 30 G HA2 0.474 4.434 3.960 0.000 0.000 0.283 30 G HA3 0.474 4.434 3.960 0.000 0.000 0.283 30 G C 0.126 175.032 174.900 0.010 0.000 1.020 30 G CA 0.169 45.275 45.100 0.010 0.000 0.790 30 G HN 0.404 nan 8.290 nan 0.000 0.420 31 G N -0.913 107.894 108.800 0.011 0.000 2.698 31 G HA2 0.610 4.570 3.960 0.000 0.000 0.293 31 G HA3 0.610 4.570 3.960 0.000 0.000 0.293 31 G C -2.030 172.875 174.900 0.009 0.000 1.437 31 G CA -0.505 44.601 45.100 0.010 0.000 0.852 31 G HN 0.846 nan 8.290 nan 0.000 0.499 32 V N -0.040 119.878 119.914 0.005 0.000 2.760 32 V HA 0.858 4.978 4.120 0.000 0.000 0.309 32 V C -0.365 175.722 176.094 -0.010 0.000 1.077 32 V CA -0.162 62.138 62.300 -0.001 0.000 0.910 32 V CB 1.514 33.336 31.823 -0.001 0.000 1.008 32 V HN 1.796 nan 8.190 nan 0.000 0.424 33 A N 5.167 127.972 122.820 -0.026 0.000 2.304 33 A HA 0.858 5.179 4.320 0.000 0.000 0.323 33 A C -0.400 177.124 177.584 -0.100 0.000 1.195 33 A CA -0.586 51.420 52.037 -0.053 0.000 0.826 33 A CB 0.778 19.742 19.000 -0.060 0.000 1.184 33 A HN 0.892 nan 8.150 nan 0.000 0.496 34 E N 1.925 122.056 120.200 -0.115 0.000 2.176 34 E HA 0.571 4.922 4.350 0.000 0.000 0.267 34 E C -1.413 174.987 176.600 -0.334 0.000 0.893 34 E CA -0.401 55.875 56.400 -0.206 0.000 0.761 34 E CB 2.013 31.644 29.700 -0.115 0.000 1.133 34 E HN 0.583 nan 8.360 nan 0.000 0.409 35 L N 3.177 124.064 121.223 -0.559 0.000 2.362 35 L HA 0.543 4.883 4.340 0.000 0.000 0.275 35 L C -1.058 175.510 176.870 -0.502 0.000 0.998 35 L CA -0.998 53.375 54.840 -0.779 0.000 0.820 35 L CB 0.680 41.854 42.059 -1.474 0.000 1.270 35 L HN 0.519 nan 8.230 nan 0.000 0.415 36 Y N 0.637 120.962 120.300 0.042 0.000 2.549 36 Y HA 0.876 5.426 4.550 -0.000 0.000 0.339 36 Y C 0.713 176.868 175.900 0.424 0.000 1.053 36 Y CA -0.726 57.495 58.100 0.202 0.000 1.105 36 Y CB 2.483 41.013 38.460 0.117 0.000 1.258 36 Y HN 0.721 nan 8.280 nan 0.000 0.478 37 G N -0.613 108.400 108.800 0.355 0.000 2.375 37 G HA2 0.348 4.308 3.960 0.000 0.000 0.663 37 G HA3 0.348 4.308 3.960 0.000 0.000 0.663 37 G C -0.147 174.597 174.900 -0.260 0.000 1.391 37 G CA -0.346 44.849 45.100 0.159 0.000 0.949 37 G HN 1.125 nan 8.290 nan 0.000 0.646 38 G N -0.838 107.732 108.800 -0.383 0.000 3.839 38 G HA2 0.545 4.505 3.960 0.000 0.000 0.286 38 G HA3 0.545 4.505 3.960 0.000 0.000 0.286 38 G C 0.046 174.641 174.900 -0.509 0.000 1.005 38 G CA 0.524 45.213 45.100 -0.686 0.000 0.824 38 G HN 0.636 nan 8.290 nan 0.000 0.489 39 E N 0.433 120.492 120.200 -0.235 0.000 2.281 39 E HA 0.582 4.932 4.350 0.000 0.000 0.266 39 E C -0.743 175.995 176.600 0.229 0.000 0.893 39 E CA -0.585 55.847 56.400 0.055 0.000 0.798 39 E CB 2.059 31.757 29.700 -0.003 0.000 1.245 39 E HN 0.190 nan 8.360 nan 0.000 0.410 40 A N 3.385 126.374 122.820 0.282 0.000 2.303 40 A HA 0.417 4.737 4.320 0.000 0.000 0.317 40 A C 0.850 178.395 177.584 -0.065 0.000 1.149 40 A CA -0.483 51.565 52.037 0.019 0.000 0.822 40 A CB 0.829 19.719 19.000 -0.183 0.000 1.131 40 A HN 0.692 nan 8.150 nan 0.000 0.493 41 R N 0.328 120.744 120.500 -0.140 0.000 2.161 41 R HA 0.116 4.457 4.340 0.000 0.000 0.213 41 R C 0.035 176.258 176.300 -0.129 0.000 1.055 41 R CA 0.788 56.818 56.100 -0.117 0.000 0.996 41 R CB 0.089 30.313 30.300 -0.127 0.000 0.901 41 R HN 0.572 nan 8.270 nan 0.000 0.456 42 K N 0.669 120.958 120.400 -0.185 0.000 2.557 42 K HA 0.278 4.598 4.320 0.000 0.000 0.257 42 K C -1.785 174.676 176.600 -0.230 0.000 0.933 42 K CA -0.380 55.797 56.287 -0.183 0.000 0.820 42 K CB 2.519 34.904 32.500 -0.192 0.000 1.330 42 K HN -0.201 nan 8.250 nan 0.000 0.432 43 V N 2.477 122.281 119.914 -0.182 0.000 2.709 43 V HA 0.510 4.631 4.120 0.000 0.000 0.308 43 V C -0.826 175.185 176.094 -0.138 0.000 1.062 43 V CA -0.759 61.423 62.300 -0.197 0.000 0.901 43 V CB 2.001 33.715 31.823 -0.181 0.000 1.003 43 V HN 0.781 nan 8.190 nan 0.000 0.425 44 E N 3.322 123.441 120.200 -0.135 0.000 2.278 44 E HA 0.614 4.964 4.350 0.000 0.000 0.272 44 E C -1.730 174.826 176.600 -0.074 0.000 0.890 44 E CA -0.512 55.834 56.400 -0.090 0.000 0.770 44 E CB 2.172 31.822 29.700 -0.083 0.000 1.212 44 E HN 0.616 nan 8.360 nan 0.000 0.415 45 I N 2.837 123.376 120.570 -0.052 0.000 2.406 45 I HA 0.362 4.533 4.170 0.000 0.000 0.290 45 I C -0.722 175.379 176.117 -0.027 0.000 0.999 45 I CA -0.544 60.732 61.300 -0.040 0.000 1.124 45 I CB 2.134 40.114 38.000 -0.034 0.000 1.289 45 I HN 0.375 nan 8.210 nan 0.000 0.441 46 T N 4.133 118.674 114.554 -0.021 0.000 2.963 46 T HA 0.536 4.886 4.350 0.000 0.000 0.328 46 T C 0.618 175.310 174.700 -0.013 0.000 1.048 46 T CA -0.127 61.964 62.100 -0.015 0.000 1.033 46 T CB 1.438 70.298 68.868 -0.013 0.000 1.010 46 T HN 1.078 nan 8.240 nan 0.000 0.469 47 G N 3.642 112.435 108.800 -0.011 0.000 2.620 47 G HA2 -0.388 3.572 3.960 0.000 0.000 0.315 47 G HA3 -0.388 3.572 3.960 0.000 0.000 0.315 47 G C 1.066 175.960 174.900 -0.010 0.000 1.179 47 G CA 1.019 46.114 45.100 -0.009 0.000 0.971 47 G HN 1.267 nan 8.290 nan 0.000 0.544 48 T N -1.317 113.230 114.554 -0.011 0.000 3.105 48 T HA 0.570 4.920 4.350 0.000 0.000 0.253 48 T C 0.841 175.530 174.700 -0.019 0.000 1.047 48 T CA 1.153 63.246 62.100 -0.013 0.000 0.944 48 T CB 0.166 69.028 68.868 -0.010 0.000 1.016 48 T HN 1.740 nan 8.240 nan 0.000 0.544 49 S N 1.427 117.117 115.700 -0.017 0.000 2.509 49 S HA 0.740 5.210 4.470 0.000 0.000 0.297 49 S C -0.816 173.769 174.600 -0.025 0.000 1.118 49 S CA -0.895 57.296 58.200 -0.015 0.000 1.074 49 S CB 1.692 64.891 63.200 -0.001 0.000 1.038 49 S HN 0.308 nan 8.310 nan 0.000 0.498 50 L N 2.641 123.841 121.223 -0.037 0.000 2.365 50 L HA 0.790 5.130 4.340 0.000 0.000 0.273 50 L C -0.749 176.072 176.870 -0.081 0.000 1.000 50 L CA 0.194 54.989 54.840 -0.075 0.000 0.819 50 L CB 2.135 44.125 42.059 -0.116 0.000 1.284 50 L HN 0.904 nan 8.230 nan 0.000 0.418 51 T N 6.008 120.486 114.554 -0.126 0.000 2.921 51 T HA 0.647 4.997 4.350 0.000 0.000 0.297 51 T C -0.711 173.814 174.700 -0.293 0.000 1.013 51 T CA -0.193 61.785 62.100 -0.202 0.000 0.990 51 T CB 1.029 69.828 68.868 -0.116 0.000 1.023 51 T HN 0.443 nan 8.240 nan 0.000 0.447 52 I N 2.653 123.003 120.570 -0.366 0.000 2.498 52 I HA 0.434 4.605 4.170 0.000 0.000 0.290 52 I C -0.247 175.600 176.117 -0.449 0.000 1.032 52 I CA -0.744 60.283 61.300 -0.455 0.000 1.073 52 I CB 2.175 39.808 38.000 -0.613 0.000 1.251 52 I HN 0.510 nan 8.210 nan 0.000 0.426 53 E N 6.469 126.357 120.200 -0.520 0.000 2.216 53 E HA 0.464 4.814 4.350 0.000 0.000 0.260 53 E C -0.973 175.312 176.600 -0.524 0.000 0.880 53 E CA -0.774 55.290 56.400 -0.560 0.000 0.765 53 E CB 2.368 31.656 29.700 -0.687 0.000 1.174 53 E HN 0.475 nan 8.360 nan 0.000 0.417 54 R N 1.331 121.415 120.500 -0.694 0.000 2.606 54 R HA 0.195 4.535 4.340 0.000 0.000 0.249 54 R C 1.187 177.311 176.300 -0.293 0.000 1.127 54 R CA -0.610 55.139 56.100 -0.586 0.000 1.133 54 R CB 0.880 30.585 30.300 -0.992 0.000 1.243 54 R HN 0.572 nan 8.270 nan 0.000 0.558 55 E N 0.729 120.810 120.200 -0.197 0.000 2.097 55 E HA -0.234 4.116 4.350 0.000 0.000 0.196 55 E C 0.365 176.945 176.600 -0.034 0.000 1.000 55 E CA 2.069 58.425 56.400 -0.074 0.000 0.804 55 E CB 0.152 29.821 29.700 -0.052 0.000 0.740 55 E HN 0.589 nan 8.360 nan 0.000 0.454 56 D N -1.264 119.101 120.400 -0.058 0.000 2.535 56 D HA 0.016 4.657 4.640 0.000 0.000 0.229 56 D C -0.361 176.022 176.300 0.139 0.000 1.238 56 D CA -0.476 53.540 54.000 0.026 0.000 0.824 56 D CB -0.537 40.302 40.800 0.065 0.000 1.045 56 D HN 0.347 nan 8.370 nan 0.000 0.500 57 W N -0.093 121.239 121.300 0.053 0.000 3.296 57 W HA 0.534 5.194 4.660 0.000 0.000 0.314 57 W C -1.884 174.756 176.519 0.201 0.000 1.238 57 W CA -0.849 56.517 57.345 0.034 0.000 1.193 57 W CB 0.195 29.683 29.460 0.048 0.000 1.383 57 W HN -0.211 nan 8.180 nan 0.000 0.545 58 H N 2.167 121.455 119.070 0.363 0.000 2.637 58 H HA 0.598 5.154 4.556 0.000 0.000 0.363 58 H C -1.204 174.203 175.328 0.131 0.000 1.131 58 H CA -1.091 55.031 56.048 0.123 0.000 1.183 58 H CB 3.378 33.106 29.762 -0.057 0.000 1.637 58 H HN 0.271 nan 8.280 nan 0.000 0.531 59 L N 3.310 124.582 121.223 0.081 0.000 2.362 59 L HA 0.352 4.692 4.340 0.000 0.000 0.275 59 L C -1.169 175.496 176.870 -0.342 0.000 0.998 59 L CA -0.387 54.414 54.840 -0.065 0.000 0.820 59 L CB 1.159 43.200 42.059 -0.030 0.000 1.270 59 L HN 0.684 nan 8.230 nan 0.000 0.415 60 H N 3.818 122.892 119.070 0.006 0.000 2.538 60 H HA 0.556 5.112 4.556 -0.000 0.000 0.353 60 H C -1.130 174.169 175.328 -0.049 0.000 1.109 60 H CA -0.558 55.474 56.048 -0.027 0.000 1.192 60 H CB 1.812 31.571 29.762 -0.005 0.000 1.555 60 H HN 0.668 nan 8.280 nan 0.000 0.518 61 C N 2.494 121.814 119.300 0.034 0.000 2.498 61 C HA 0.301 4.761 4.460 0.000 0.000 0.316 61 C C 0.380 175.360 174.990 -0.017 0.000 1.209 61 C CA -1.071 57.931 59.018 -0.025 0.000 1.518 61 C CB 1.287 28.959 27.740 -0.113 0.000 2.147 61 C HN 0.655 nan 8.230 nan 0.000 0.483 62 K N 2.701 123.092 120.400 -0.015 0.000 2.244 62 K HA 0.269 4.589 4.320 0.000 0.000 0.263 62 K C 0.779 177.363 176.600 -0.026 0.000 1.103 62 K CA -0.192 56.086 56.287 -0.015 0.000 0.966 62 K CB 0.555 33.052 32.500 -0.005 0.000 1.429 62 K HN 0.649 nan 8.250 nan 0.000 0.434 63 L N 1.839 123.039 121.223 -0.039 0.000 2.187 63 L HA -0.235 4.105 4.340 0.000 0.000 0.213 63 L C 2.445 179.305 176.870 -0.016 0.000 1.100 63 L CA 1.172 55.985 54.840 -0.044 0.000 0.765 63 L CB -0.357 41.675 42.059 -0.045 0.000 0.904 63 L HN 0.611 nan 8.230 nan 0.000 0.437 64 E N 0.371 120.565 120.200 -0.010 0.000 2.418 64 E HA -0.160 4.190 4.350 0.000 0.000 0.197 64 E C 1.747 178.345 176.600 -0.003 0.000 1.026 64 E CA 1.526 57.924 56.400 -0.004 0.000 0.862 64 E CB -0.527 29.169 29.700 -0.005 0.000 0.799 64 E HN 0.558 nan 8.360 nan 0.000 0.518 65 T N -1.147 113.406 114.554 -0.002 0.000 3.055 65 T HA 0.077 4.427 4.350 0.000 0.000 0.265 65 T C 1.077 175.783 174.700 0.011 0.000 1.111 65 T CA 0.117 62.216 62.100 -0.002 0.000 1.118 65 T CB -0.334 68.537 68.868 0.005 0.000 0.909 65 T HN -0.040 nan 8.240 nan 0.000 0.501 66 V N 2.939 122.871 119.914 0.031 0.000 2.421 66 V HA 0.152 4.272 4.120 0.000 0.000 0.271 66 V C 1.533 177.659 176.094 0.054 0.000 1.031 66 V CA 0.161 62.506 62.300 0.075 0.000 1.032 66 V CB 0.392 32.289 31.823 0.123 0.000 1.009 66 V HN 0.568 nan 8.190 nan 0.000 0.477 67 E N 4.100 124.321 120.200 0.036 0.000 2.099 67 E HA 0.001 4.351 4.350 0.000 0.000 0.191 67 E C 0.834 177.441 176.600 0.013 0.000 0.962 67 E CA 0.902 57.307 56.400 0.009 0.000 0.826 67 E CB 0.490 30.177 29.700 -0.020 0.000 0.788 67 E HN 0.780 nan 8.360 nan 0.000 0.461 68 T N -1.446 113.119 114.554 0.019 0.000 2.909 68 T HA 0.601 4.952 4.350 0.000 0.000 0.299 68 T C -0.712 173.977 174.700 -0.018 0.000 1.073 68 T CA -0.991 61.102 62.100 -0.013 0.000 0.999 68 T CB 1.943 70.789 68.868 -0.037 0.000 1.098 68 T HN -0.090 nan 8.240 nan 0.000 0.477 69 V N 2.259 122.112 119.914 -0.102 0.000 2.513 69 V HA 0.628 4.748 4.120 0.000 0.000 0.299 69 V C -0.357 175.549 176.094 -0.313 0.000 1.035 69 V CA -0.795 61.369 62.300 -0.227 0.000 0.889 69 V CB 1.792 33.474 31.823 -0.236 0.000 0.988 69 V HN 0.896 nan 8.190 nan 0.000 0.440 70 V N 4.990 124.760 119.914 -0.241 0.000 2.357 70 V HA 0.451 4.571 4.120 0.000 0.000 0.284 70 V C -0.732 175.416 176.094 0.091 0.000 1.018 70 V CA -0.476 61.746 62.300 -0.130 0.000 0.841 70 V CB 1.335 33.129 31.823 -0.050 0.000 0.991 70 V HN 0.626 nan 8.190 nan 0.000 0.437 71 F N 3.146 123.085 119.950 -0.019 0.000 2.375 71 F HA 0.413 4.940 4.527 0.000 0.000 0.362 71 F C 0.384 176.267 175.800 0.139 0.000 1.129 71 F CA -1.474 56.573 58.000 0.079 0.000 1.154 71 F CB 0.632 39.642 39.000 0.018 0.000 1.205 71 F HN 0.480 nan 8.300 nan 0.000 0.513 72 D N 4.619 125.218 120.400 0.332 0.000 2.414 72 D HA 0.386 5.026 4.640 0.000 0.000 0.232 72 D C -1.277 175.016 176.300 -0.012 0.000 1.070 72 D CA -0.159 53.923 54.000 0.138 0.000 0.839 72 D CB 0.856 41.691 40.800 0.060 0.000 1.079 72 D HN 0.484 nan 8.370 nan 0.000 0.521 73 L N 3.384 124.617 121.223 0.017 0.000 2.356 73 L HA 0.674 5.014 4.340 0.000 0.000 0.277 73 L C -0.996 175.848 176.870 -0.043 0.000 0.996 73 L CA -0.197 54.578 54.840 -0.109 0.000 0.822 73 L CB 1.243 43.289 42.059 -0.022 0.000 1.256 73 L HN 0.670 nan 8.230 nan 0.000 0.413 74 S N 3.881 119.535 115.700 -0.077 0.000 2.597 74 S HA 0.567 5.038 4.470 0.000 0.000 0.274 74 S C -3.152 171.417 174.600 -0.052 0.000 1.132 74 S CA -1.061 57.114 58.200 -0.043 0.000 0.835 74 S CB 1.693 64.879 63.200 -0.023 0.000 1.092 74 S HN 0.338 nan 8.310 nan 0.000 0.457 75 P HA 0.518 nan 4.420 nan 0.000 0.277 75 P C -0.999 176.284 177.300 -0.029 0.000 1.271 75 P CA -0.487 62.592 63.100 -0.034 0.000 0.795 75 P CB 0.615 32.300 31.700 -0.025 0.000 1.101 81 I N 0.111 120.657 120.570 -0.041 0.000 2.649 81 I HA 0.584 4.754 4.170 0.000 0.000 0.289 81 I C -0.250 175.811 176.117 -0.092 0.000 1.222 81 I CA -0.775 60.486 61.300 -0.064 0.000 1.046 81 I CB 1.890 39.850 38.000 -0.066 0.000 1.272 81 I HN 0.757 nan 8.210 nan 0.000 0.425 85 V N 2.109 122.184 119.914 0.268 0.000 2.370 85 V HA 0.576 4.696 4.120 0.000 0.000 0.279 85 V C -0.257 175.781 176.094 -0.093 0.000 1.029 85 V CA -0.492 61.889 62.300 0.136 0.000 0.870 85 V CB 1.394 33.284 31.823 0.111 0.000 0.984 85 V HN 0.783 nan 8.190 nan 0.000 0.451 86 V N 5.637 125.444 119.914 -0.179 0.000 2.407 86 V HA 0.492 4.612 4.120 0.000 0.000 0.291 86 V C -0.604 175.336 176.094 -0.257 0.000 1.018 86 V CA -0.564 61.656 62.300 -0.132 0.000 0.842 86 V CB 1.369 33.183 31.823 -0.015 0.000 0.996 86 V HN 0.652 nan 8.190 nan 0.000 0.426 87 F N 4.188 124.194 119.950 0.093 0.000 2.411 87 F HA 0.648 5.176 4.527 0.001 0.000 0.350 87 F C 0.851 176.680 175.800 0.048 0.000 1.114 87 F CA -0.416 57.625 58.000 0.070 0.000 1.135 87 F CB 0.898 39.946 39.000 0.080 0.000 1.120 87 F HN 0.302 nan 8.300 nan 0.000 0.495 88 R N 2.002 122.600 120.500 0.163 0.000 2.599 88 R HA 0.303 4.643 4.340 0.000 0.000 0.295 88 R C -0.700 175.644 176.300 0.073 0.000 0.963 88 R CA -1.120 55.039 56.100 0.097 0.000 0.883 88 R CB 1.815 32.145 30.300 0.050 0.000 1.171 88 R HN 0.654 nan 8.270 nan 0.000 0.450 89 D N 1.643 122.074 120.400 0.052 0.000 2.376 89 D HA -0.024 4.616 4.640 0.000 0.000 0.268 89 D C 0.920 177.183 176.300 -0.061 0.000 1.252 89 D CA -0.468 53.533 54.000 0.001 0.000 1.041 89 D CB 0.540 41.339 40.800 -0.001 0.000 1.109 89 D HN 0.298 nan 8.370 nan 0.000 0.552 90 K N -0.934 119.360 120.400 -0.177 0.000 2.059 90 K HA -0.225 4.095 4.320 0.000 0.000 0.212 90 K C 1.700 178.153 176.600 -0.244 0.000 1.050 90 K CA 1.654 57.769 56.287 -0.287 0.000 0.927 90 K CB -0.335 31.841 32.500 -0.540 0.000 0.714 90 K HN 0.432 nan 8.250 nan 0.000 0.447 91 H N 0.323 119.405 119.070 0.020 0.000 2.536 91 H HA 0.135 4.691 4.556 0.000 0.000 0.276 91 H C 0.110 175.449 175.328 0.018 0.000 1.019 91 H CA 0.643 56.701 56.048 0.017 0.000 1.159 91 H CB 0.547 30.319 29.762 0.016 0.000 1.373 91 H HN 0.301 nan 8.280 nan 0.000 0.584 92 Q N -1.720 118.128 119.800 0.079 0.000 2.465 92 Q HA -0.129 4.211 4.340 0.000 0.000 0.248 92 Q C 0.279 176.320 176.000 0.069 0.000 0.819 92 Q CA 0.830 56.669 55.803 0.060 0.000 1.219 92 Q CB -2.101 26.669 28.738 0.052 0.000 1.472 92 Q HN 0.550 nan 8.270 nan 0.000 0.630 93 A N 1.983 124.857 122.820 0.090 0.000 2.363 93 A HA 0.587 4.907 4.320 0.000 0.000 0.270 93 A C -1.902 175.729 177.584 0.079 0.000 1.121 93 A CA -0.997 51.089 52.037 0.082 0.000 0.800 93 A CB 0.341 19.399 19.000 0.096 0.000 1.052 93 A HN -0.026 nan 8.150 nan 0.000 0.493 94 P HA 0.148 nan 4.420 nan 0.000 0.276 94 P C 0.748 178.110 177.300 0.102 0.000 1.230 94 P CA 0.020 63.177 63.100 0.096 0.000 0.776 94 P CB 1.111 32.861 31.700 0.083 0.000 0.888 95 V N 1.166 121.160 119.914 0.132 0.000 3.523 95 V HA 0.353 4.473 4.120 0.000 0.000 0.255 95 V C 0.399 176.565 176.094 0.119 0.000 1.226 95 V CA 0.425 62.788 62.300 0.107 0.000 1.092 95 V CB -0.168 31.708 31.823 0.088 0.000 0.817 95 V HN 0.363 nan 8.190 nan 0.000 0.458 96 L N 0.656 122.002 121.223 0.205 0.000 2.591 96 L HA 0.686 5.026 4.340 0.000 0.000 0.257 96 L C -1.057 176.048 176.870 0.392 0.000 0.935 96 L CA -0.668 54.325 54.840 0.255 0.000 0.873 96 L CB 2.195 44.359 42.059 0.176 0.000 1.397 96 L HN 0.364 nan 8.230 nan 0.000 0.414 97 R N 3.639 124.313 120.500 0.291 0.000 2.538 97 R HA 0.897 5.237 4.340 0.000 0.000 0.292 97 R C -1.819 174.509 176.300 0.046 0.000 1.008 97 R CA -0.307 55.906 56.100 0.188 0.000 0.896 97 R CB 1.901 32.249 30.300 0.080 0.000 1.187 97 R HN 0.864 nan 8.270 nan 0.000 0.440 98 A N 3.185 125.985 122.820 -0.034 0.000 2.273 98 A HA 0.734 5.054 4.320 0.000 0.000 0.315 98 A C -0.826 176.658 177.584 -0.168 0.000 1.256 98 A CA -0.495 51.277 52.037 -0.441 0.000 0.851 98 A CB 1.281 19.952 19.000 -0.547 0.000 1.172 98 A HN 0.772 nan 8.150 nan 0.000 0.508 99 A N 2.464 125.143 122.820 -0.234 0.000 2.303 99 A HA 0.654 4.974 4.320 0.000 0.000 0.320 99 A C -1.123 176.443 177.584 -0.029 0.000 1.192 99 A CA -0.446 51.571 52.037 -0.032 0.000 0.821 99 A CB 0.267 19.231 19.000 -0.061 0.000 1.188 99 A HN 0.764 nan 8.150 nan 0.000 0.492 100 W N 2.106 123.323 121.300 -0.137 0.000 2.316 100 W HA 0.546 5.207 4.660 0.001 0.000 0.311 100 W C -0.293 176.177 176.519 -0.081 0.000 1.217 100 W CA -0.296 56.993 57.345 -0.094 0.000 1.199 100 W CB 0.710 30.160 29.460 -0.018 0.000 1.202 100 W HN 0.391 nan 8.180 nan 0.000 0.528 101 L N 6.283 127.581 121.223 0.124 0.000 2.316 101 L HA 0.252 4.592 4.340 0.000 0.000 0.280 101 L C -1.487 175.436 176.870 0.088 0.000 1.006 101 L CA -1.913 52.976 54.840 0.083 0.000 0.836 101 L CB 1.813 43.914 42.059 0.069 0.000 1.221 101 L HN 0.162 nan 8.230 nan 0.000 0.418 102 P HA -0.210 nan 4.420 nan 0.000 0.216 102 P C 1.359 178.692 177.300 0.054 0.000 1.150 102 P CA 1.341 64.481 63.100 0.067 0.000 0.843 102 P CB 0.033 31.758 31.700 0.041 0.000 0.787 103 R N -1.177 119.349 120.500 0.043 0.000 2.293 103 R HA -0.017 4.323 4.340 0.000 0.000 0.219 103 R C 0.816 177.135 176.300 0.031 0.000 1.091 103 R CA 0.715 56.834 56.100 0.031 0.000 1.004 103 R CB -1.013 29.301 30.300 0.023 0.000 0.865 103 R HN 0.207 nan 8.270 nan 0.000 0.469 107 E N -0.244 119.979 120.200 0.038 0.000 2.208 107 E HA 0.004 4.354 4.350 0.000 0.000 0.193 107 E C 0.218 176.838 176.600 0.033 0.000 0.988 107 E CA 1.149 57.568 56.400 0.032 0.000 0.828 107 E CB 0.383 30.097 29.700 0.023 0.000 0.763 107 E HN 0.438 nan 8.360 nan 0.000 0.478 108 T N 1.560 116.136 114.554 0.036 0.000 2.921 108 T HA 0.300 4.651 4.350 0.000 0.000 0.297 108 T C -2.610 172.117 174.700 0.046 0.000 1.013 108 T CA -2.022 60.099 62.100 0.036 0.000 0.990 108 T CB 1.674 70.558 68.868 0.027 0.000 1.023 108 T HN -0.149 nan 8.240 nan 0.000 0.447 109 P HA 0.260 nan 4.420 nan 0.000 0.273 109 P C -0.265 177.062 177.300 0.046 0.000 1.250 109 P CA -0.446 62.680 63.100 0.044 0.000 0.793 109 P CB 0.281 32.012 31.700 0.051 0.000 1.011 110 S N -0.049 115.670 115.700 0.033 0.000 2.558 110 S HA 0.053 4.523 4.470 0.000 0.000 0.288 110 S C -1.674 172.953 174.600 0.044 0.000 1.318 110 S CA -0.662 57.556 58.200 0.029 0.000 1.056 110 S CB -0.379 62.827 63.200 0.011 0.000 0.853 110 S HN 0.263 nan 8.310 nan 0.000 0.505 111 P HA -0.091 nan 4.420 nan 0.000 0.215 111 P C -1.430 175.899 177.300 0.047 0.000 1.163 111 P CA 1.518 64.656 63.100 0.063 0.000 0.894 111 P CB -1.287 30.443 31.700 0.049 0.000 0.791 112 P HA -0.172 nan 4.420 nan 0.000 0.217 112 P C 1.357 178.720 177.300 0.104 0.000 1.148 112 P CA 1.509 64.626 63.100 0.027 0.000 0.828 112 P CB -0.447 31.248 31.700 -0.009 0.000 0.783 113 E N -0.459 119.785 120.200 0.074 0.000 2.106 113 E HA -0.181 4.169 4.350 0.000 0.000 0.192 113 E C 2.117 178.804 176.600 0.145 0.000 0.984 113 E CA 0.894 57.352 56.400 0.096 0.000 0.806 113 E CB -0.336 29.394 29.700 0.051 0.000 0.750 113 E HN 0.443 nan 8.360 nan 0.000 0.458 114 Q N -0.177 119.690 119.800 0.111 0.000 2.167 114 Q HA -0.134 4.207 4.340 0.000 0.000 0.202 114 Q C 1.922 177.914 176.000 -0.015 0.000 0.970 114 Q CA 0.978 56.842 55.803 0.102 0.000 0.855 114 Q CB -0.152 28.672 28.738 0.144 0.000 0.911 114 Q HN 0.248 nan 8.270 nan 0.000 0.438 115 F N 0.755 120.533 119.950 -0.286 0.000 2.163 115 F HA -0.182 4.345 4.527 0.000 0.000 0.297 115 F C 1.994 177.616 175.800 -0.298 0.000 1.094 115 F CA 1.119 58.737 58.000 -0.636 0.000 1.290 115 F CB -0.173 38.449 39.000 -0.630 0.000 1.017 115 F HN 0.211 nan 8.300 nan 0.000 0.483 116 W N 1.506 122.738 121.300 -0.112 0.000 2.335 116 W HA -0.241 4.419 4.660 0.000 0.000 0.311 116 W C 2.256 178.684 176.519 -0.153 0.000 1.213 116 W CA 2.272 59.543 57.345 -0.124 0.000 1.274 116 W CB -0.846 28.606 29.460 -0.014 0.000 1.148 116 W HN 0.154 nan 8.180 nan 0.000 0.498 117 A N 0.019 122.912 122.820 0.121 0.000 1.948 117 A HA -0.260 4.060 4.320 0.000 0.000 0.220 117 A C 1.896 179.435 177.584 -0.076 0.000 1.177 117 A CA 1.836 53.904 52.037 0.052 0.000 0.636 117 A CB -1.430 17.645 19.000 0.126 0.000 0.815 117 A HN 0.446 nan 8.150 nan 0.000 0.449 118 F N 1.365 121.154 119.950 -0.267 0.000 2.179 118 F HA -0.089 4.439 4.527 0.000 0.000 0.292 118 F C 2.701 178.303 175.800 -0.330 0.000 1.089 118 F CA 2.166 60.034 58.000 -0.220 0.000 1.295 118 F CB -0.466 38.431 39.000 -0.171 0.000 1.041 118 F HN 0.296 nan 8.300 nan 0.000 0.487 119 T N -1.813 112.410 114.554 -0.550 0.000 2.867 119 T HA -0.209 4.141 4.350 0.000 0.000 0.268 119 T C 1.755 176.128 174.700 -0.545 0.000 1.057 119 T CA 1.326 62.913 62.100 -0.855 0.000 1.136 119 T CB -0.568 67.393 68.868 -1.512 0.000 0.874 119 T HN 0.246 nan 8.240 nan 0.000 0.466 120 Q N 1.325 120.761 119.800 -0.607 0.000 2.226 120 Q HA 0.019 4.359 4.340 0.000 0.000 0.204 120 Q C 2.297 178.101 176.000 -0.327 0.000 0.975 120 Q CA 1.104 56.604 55.803 -0.505 0.000 0.866 120 Q CB -0.291 28.090 28.738 -0.595 0.000 0.915 120 Q HN 0.556 nan 8.270 nan 0.000 0.440 121 R N -1.274 118.992 120.500 -0.389 0.000 2.285 121 R HA -0.096 4.244 4.340 0.000 0.000 0.213 121 R C 0.505 176.420 176.300 -0.641 0.000 1.068 121 R CA 0.876 56.673 56.100 -0.505 0.000 1.004 121 R CB 0.135 30.040 30.300 -0.657 0.000 0.873 121 R HN 0.375 nan 8.270 nan 0.000 0.467 122 Y N -1.352 118.833 120.300 -0.191 0.000 2.588 122 Y HA 0.144 4.694 4.550 0.000 0.000 0.247 122 Y C 1.409 177.361 175.900 0.088 0.000 1.157 122 Y CA -0.621 57.468 58.100 -0.017 0.000 1.215 122 Y CB 0.355 38.864 38.460 0.081 0.000 1.245 122 Y HN -0.118 nan 8.280 nan 0.000 0.534 123 I N 1.511 122.155 120.570 0.123 0.000 2.567 123 I HA -0.248 3.922 4.170 0.000 0.000 0.257 123 I C 1.713 177.832 176.117 0.003 0.000 1.184 123 I CA 1.545 62.891 61.300 0.078 0.000 1.451 123 I CB -0.329 37.647 38.000 -0.039 0.000 1.089 123 I HN 0.263 nan 8.210 nan 0.000 0.441 124 D N -0.308 120.088 120.400 -0.007 0.000 2.312 124 D HA -0.134 4.506 4.640 0.000 0.000 0.211 124 D C 1.143 177.440 176.300 -0.004 0.000 0.964 124 D CA 0.257 54.246 54.000 -0.020 0.000 0.877 124 D CB -0.738 40.039 40.800 -0.039 0.000 0.924 124 D HN 0.261 nan 8.370 nan 0.000 0.515 125 L N 2.075 123.314 121.223 0.027 0.000 2.540 125 L HA 0.107 4.447 4.340 0.000 0.000 0.276 125 L C -1.535 175.321 176.870 -0.023 0.000 1.212 125 L CA -1.134 53.722 54.840 0.027 0.000 0.893 125 L CB 0.263 42.365 42.059 0.071 0.000 1.138 125 L HN 0.034 nan 8.230 nan 0.000 0.491 129 V N 2.455 122.173 119.914 -0.326 0.000 2.340 129 V HA 0.352 4.472 4.120 0.000 0.000 0.277 129 V C -0.392 175.610 176.094 -0.154 0.000 1.017 129 V CA -0.385 61.808 62.300 -0.179 0.000 0.820 129 V CB 1.418 33.170 31.823 -0.119 0.000 1.028 129 V HN 0.914 nan 8.190 nan 0.000 0.436 130 D N 4.498 124.840 120.400 -0.098 0.000 2.348 130 D HA 0.296 4.936 4.640 0.000 0.000 0.259 130 D C 0.515 176.855 176.300 0.066 0.000 1.296 130 D CA 0.242 54.247 54.000 0.008 0.000 0.931 130 D CB 1.453 42.274 40.800 0.035 0.000 1.067 130 D HN 0.651 nan 8.370 nan 0.000 0.503 131 A N 5.231 128.117 122.820 0.110 0.000 2.985 131 A HA 0.237 4.558 4.320 0.000 0.000 0.303 131 A C 0.344 178.017 177.584 0.149 0.000 1.048 131 A CA -0.574 51.526 52.037 0.104 0.000 1.016 131 A CB 0.185 19.226 19.000 0.068 0.000 1.118 131 A HN 0.410 nan 8.150 nan 0.000 0.529 132 R N 1.357 121.985 120.500 0.212 0.000 2.207 132 R HA 0.202 4.542 4.340 0.000 0.000 0.334 132 R C -0.435 175.980 176.300 0.192 0.000 1.013 132 R CA -0.676 55.579 56.100 0.259 0.000 0.858 132 R CB 0.682 31.246 30.300 0.440 0.000 1.094 132 R HN 0.358 nan 8.270 nan 0.000 0.457 133 N N 2.741 121.507 118.700 0.110 0.000 2.406 133 N HA -0.031 4.709 4.740 0.000 0.000 0.274 133 N C 0.358 175.887 175.510 0.032 0.000 1.249 133 N CA 0.251 53.335 53.050 0.057 0.000 0.951 133 N CB 0.555 39.054 38.487 0.020 0.000 1.241 133 N HN 0.442 nan 8.380 nan 0.000 0.485 134 R N 1.883 122.392 120.500 0.015 0.000 2.316 134 R HA -0.074 4.266 4.340 0.000 0.000 0.202 134 R C 1.165 177.398 176.300 -0.112 0.000 1.029 134 R CA 0.548 56.597 56.100 -0.084 0.000 1.018 134 R CB 0.179 30.426 30.300 -0.089 0.000 0.888 134 R HN 0.506 nan 8.270 nan 0.000 0.471 135 Q N 0.134 119.898 119.800 -0.061 0.000 2.378 135 Q HA 0.014 4.354 4.340 0.000 0.000 0.205 135 Q C 0.852 176.814 176.000 -0.064 0.000 0.954 135 Q CA 0.895 56.662 55.803 -0.061 0.000 0.901 135 Q CB 0.296 29.012 28.738 -0.037 0.000 0.981 135 Q HN 0.152 nan 8.270 nan 0.000 0.483 136 L N -0.873 120.313 121.223 -0.060 0.000 2.591 136 L HA 0.257 4.597 4.340 0.000 0.000 0.228 136 L C 0.214 177.040 176.870 -0.073 0.000 1.133 136 L CA 0.217 55.024 54.840 -0.055 0.000 0.880 136 L CB 0.492 42.526 42.059 -0.041 0.000 1.033 136 L HN 0.066 nan 8.230 nan 0.000 0.450 137 V N 0.000 119.842 119.914 -0.119 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.203 62.300 -0.162 0.000 1.235 137 V CB 0.000 31.720 31.823 -0.171 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556