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 3ce8_1_A DATA FIRST_RESID 2 DATA SEQUENCE STEQLLVLIA QNDIKDDIVD TLIELEFLSG FSLGNICGFS RXXXXXXXXX DATA SEQUENCE XXEGYREFCK FEIXHPAAQQ AALLTALALV CKHNPCRYWI XPIYQNGTLS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.613 174.600 0.022 0.000 1.055 2 S CA 0.000 58.236 58.200 0.059 0.000 1.107 2 S CB 0.000 63.241 63.200 0.069 0.000 0.593 3 T N -0.239 114.319 114.554 0.008 0.000 3.088 3 T HA 0.248 4.597 4.350 -0.001 0.000 0.259 3 T C 0.274 174.949 174.700 -0.042 0.000 1.122 3 T CA 0.356 62.449 62.100 -0.012 0.000 1.095 3 T CB -0.127 68.737 68.868 -0.007 0.000 0.930 3 T HN 0.415 nan 8.240 nan 0.000 0.508 4 E N 2.433 122.610 120.200 -0.039 0.000 2.266 4 E HA 0.405 4.755 4.350 -0.001 0.000 0.277 4 E C -0.108 176.421 176.600 -0.117 0.000 1.018 4 E CA -0.294 56.056 56.400 -0.082 0.000 0.840 4 E CB 1.498 31.180 29.700 -0.031 0.000 1.082 4 E HN 0.784 nan 8.360 nan 0.000 0.395 5 Q N 0.866 120.513 119.800 -0.254 0.000 2.462 5 Q HA 0.577 4.916 4.340 -0.001 0.000 0.285 5 Q C -1.381 174.476 176.000 -0.239 0.000 1.035 5 Q CA -1.051 54.620 55.803 -0.220 0.000 0.799 5 Q CB 1.427 30.048 28.738 -0.194 0.000 1.452 5 Q HN 0.267 nan 8.270 nan 0.000 0.404 6 L N 2.088 123.293 121.223 -0.030 0.000 2.272 6 L HA 0.455 4.794 4.340 -0.001 0.000 0.289 6 L C -1.458 175.513 176.870 0.169 0.000 1.032 6 L CA -0.741 54.149 54.840 0.083 0.000 0.810 6 L CB 1.483 43.584 42.059 0.070 0.000 1.205 6 L HN 0.738 nan 8.230 nan 0.000 0.422 7 L N 6.580 127.960 121.223 0.261 0.000 2.276 7 L HA 0.570 4.910 4.340 -0.001 0.000 0.286 7 L C -0.935 175.910 176.870 -0.041 0.000 1.061 7 L CA 0.080 54.999 54.840 0.131 0.000 0.807 7 L CB 1.296 43.374 42.059 0.032 0.000 1.177 7 L HN 0.400 nan 8.230 nan 0.000 0.429 8 V N 6.536 126.296 119.914 -0.256 0.000 2.417 8 V HA 0.518 4.637 4.120 -0.001 0.000 0.291 8 V C -0.606 175.130 176.094 -0.596 0.000 1.024 8 V CA -0.583 61.406 62.300 -0.519 0.000 0.861 8 V CB 1.512 32.741 31.823 -0.990 0.000 0.985 8 V HN 0.683 nan 8.190 nan 0.000 0.436 9 L N 6.640 127.667 121.223 -0.326 0.000 2.406 9 L HA 0.641 4.980 4.340 -0.001 0.000 0.272 9 L C -0.946 175.884 176.870 -0.067 0.000 0.980 9 L CA -0.159 54.580 54.840 -0.168 0.000 0.831 9 L CB 1.677 43.677 42.059 -0.099 0.000 1.253 9 L HN 0.438 nan 8.230 nan 0.000 0.406 10 I N 5.364 125.881 120.570 -0.087 0.000 2.310 10 I HA 0.540 4.709 4.170 -0.001 0.000 0.287 10 I C 0.452 176.587 176.117 0.030 0.000 1.073 10 I CA -0.381 60.892 61.300 -0.045 0.000 1.216 10 I CB 0.417 38.321 38.000 -0.161 0.000 1.415 10 I HN 0.739 nan 8.210 nan 0.000 0.480 11 A N 6.893 129.837 122.820 0.205 0.000 2.312 11 A HA 0.635 4.954 4.320 -0.001 0.000 0.328 11 A C 0.136 177.961 177.584 0.402 0.000 1.158 11 A CA -0.626 51.572 52.037 0.268 0.000 0.821 11 A CB 0.927 20.105 19.000 0.297 0.000 1.170 11 A HN 0.668 nan 8.150 nan 0.000 0.490 12 Q N 1.076 121.079 119.800 0.339 0.000 2.340 12 Q HA 0.101 4.440 4.340 -0.001 0.000 0.249 12 Q C 0.082 176.180 176.000 0.164 0.000 0.957 12 Q CA -0.750 55.218 55.803 0.275 0.000 0.882 12 Q CB 0.555 29.406 28.738 0.188 0.000 1.235 12 Q HN 0.730 nan 8.270 nan 0.000 0.439 13 N N 1.921 120.665 118.700 0.073 0.000 2.348 13 N HA -0.167 4.572 4.740 -0.001 0.000 0.185 13 N C 0.967 176.512 175.510 0.059 0.000 1.019 13 N CA 1.468 54.552 53.050 0.056 0.000 0.880 13 N CB -0.086 38.399 38.487 -0.004 0.000 0.965 13 N HN 0.636 nan 8.380 nan 0.000 0.437 14 D N 0.475 120.904 120.400 0.048 0.000 2.234 14 D HA -0.104 4.535 4.640 -0.001 0.000 0.205 14 D C 1.673 178.004 176.300 0.052 0.000 0.962 14 D CA 0.497 54.521 54.000 0.039 0.000 0.855 14 D CB -0.593 40.220 40.800 0.022 0.000 0.951 14 D HN 0.545 nan 8.370 nan 0.000 0.500 15 I N -3.051 117.562 120.570 0.071 0.000 3.861 15 I HA 0.296 4.465 4.170 -0.001 0.000 0.329 15 I C 1.873 178.036 176.117 0.076 0.000 1.321 15 I CA -0.568 60.766 61.300 0.056 0.000 1.126 15 I CB 0.004 38.027 38.000 0.039 0.000 1.018 15 I HN -0.187 nan 8.210 nan 0.000 0.407 16 K N 2.016 122.499 120.400 0.138 0.000 2.032 16 K HA -0.220 4.099 4.320 -0.001 0.000 0.209 16 K C 1.257 177.989 176.600 0.221 0.000 1.048 16 K CA 2.561 59.001 56.287 0.255 0.000 0.927 16 K CB -0.004 32.623 32.500 0.211 0.000 0.712 16 K HN 0.330 nan 8.250 nan 0.000 0.441 17 D N 0.793 121.268 120.400 0.126 0.000 2.149 17 D HA -0.116 4.523 4.640 -0.001 0.000 0.201 17 D C 1.443 177.771 176.300 0.048 0.000 0.972 17 D CA 1.043 55.101 54.000 0.096 0.000 0.835 17 D CB -0.189 40.649 40.800 0.064 0.000 0.966 17 D HN 0.288 nan 8.370 nan 0.000 0.476 18 D N 0.143 120.554 120.400 0.017 0.000 2.178 18 D HA -0.052 4.587 4.640 -0.001 0.000 0.202 18 D C 2.186 178.432 176.300 -0.089 0.000 0.974 18 D CA 0.442 54.426 54.000 -0.026 0.000 0.841 18 D CB 0.099 40.886 40.800 -0.022 0.000 0.953 18 D HN 0.283 nan 8.370 nan 0.000 0.478 19 I N 0.548 121.038 120.570 -0.133 0.000 2.286 19 I HA -0.182 3.988 4.170 -0.001 0.000 0.245 19 I C 2.433 178.342 176.117 -0.347 0.000 1.104 19 I CA 0.419 61.514 61.300 -0.341 0.000 1.397 19 I CB 0.017 37.626 38.000 -0.651 0.000 1.072 19 I HN -0.150 nan 8.210 nan 0.000 0.417 20 V N 0.866 120.712 119.914 -0.113 0.000 2.407 20 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 20 V C 1.985 178.076 176.094 -0.004 0.000 1.055 20 V CA 1.919 64.243 62.300 0.041 0.000 1.049 20 V CB -0.632 31.360 31.823 0.281 0.000 0.662 20 V HN 0.395 nan 8.190 nan 0.000 0.455 21 D N -0.397 119.990 120.400 -0.022 0.000 2.144 21 D HA -0.121 4.518 4.640 -0.001 0.000 0.199 21 D C 2.280 178.536 176.300 -0.074 0.000 0.984 21 D CA 1.654 55.640 54.000 -0.024 0.000 0.834 21 D CB -0.268 40.520 40.800 -0.020 0.000 0.955 21 D HN 0.378 nan 8.370 nan 0.000 0.465 22 T N 0.657 115.129 114.554 -0.137 0.000 2.812 22 T HA 0.008 4.357 4.350 -0.001 0.000 0.264 22 T C 2.185 176.759 174.700 -0.210 0.000 1.042 22 T CA 0.434 62.434 62.100 -0.167 0.000 1.140 22 T CB -0.083 68.662 68.868 -0.204 0.000 0.870 22 T HN 0.096 nan 8.240 nan 0.000 0.445 23 L N 1.228 122.272 121.223 -0.298 0.000 2.056 23 L HA 0.044 4.383 4.340 -0.001 0.000 0.207 23 L C 2.447 179.218 176.870 -0.164 0.000 1.078 23 L CA 1.087 55.701 54.840 -0.377 0.000 0.749 23 L CB -0.682 40.860 42.059 -0.862 0.000 0.901 23 L HN 0.365 nan 8.230 nan 0.000 0.433 24 I N -2.884 117.674 120.570 -0.020 0.000 2.756 24 I HA -0.151 4.018 4.170 -0.001 0.000 0.262 24 I C 1.993 178.098 176.117 -0.020 0.000 1.225 24 I CA 1.198 62.546 61.300 0.080 0.000 1.472 24 I CB -0.244 37.826 38.000 0.116 0.000 1.094 24 I HN 0.127 nan 8.210 nan 0.000 0.454 25 E N 1.025 121.178 120.200 -0.079 0.000 2.452 25 E HA 0.307 4.657 4.350 -0.001 0.000 0.197 25 E C 0.504 177.015 176.600 -0.148 0.000 1.022 25 E CA 0.069 56.416 56.400 -0.088 0.000 0.890 25 E CB 0.158 29.813 29.700 -0.075 0.000 0.918 25 E HN 0.499 nan 8.360 nan 0.000 0.496 26 L N 1.676 122.749 121.223 -0.251 0.000 2.325 26 L HA 0.197 4.537 4.340 -0.001 0.000 0.284 26 L C 1.140 177.717 176.870 -0.488 0.000 1.089 26 L CA 0.009 54.557 54.840 -0.486 0.000 0.836 26 L CB 0.921 42.513 42.059 -0.778 0.000 1.184 26 L HN 0.075 nan 8.230 nan 0.000 0.444 27 E N 2.529 122.538 120.200 -0.318 0.000 2.265 27 E HA -0.200 4.149 4.350 -0.001 0.000 0.196 27 E C 1.335 177.892 176.600 -0.071 0.000 0.996 27 E CA 1.228 57.550 56.400 -0.132 0.000 0.832 27 E CB 0.080 29.775 29.700 -0.009 0.000 0.756 27 E HN 0.741 nan 8.360 nan 0.000 0.491 28 F N -0.658 119.307 119.950 0.026 0.000 2.797 28 F HA 0.254 4.781 4.527 -0.001 0.000 0.302 28 F C 0.381 176.215 175.800 0.056 0.000 1.130 28 F CA -0.167 57.855 58.000 0.037 0.000 1.387 28 F CB -0.179 38.842 39.000 0.034 0.000 1.107 28 F HN -0.254 nan 8.300 nan 0.000 0.577 29 L N 1.445 122.575 121.223 -0.155 0.000 2.295 29 L HA 0.329 4.668 4.340 -0.001 0.000 0.285 29 L C 1.130 178.023 176.870 0.038 0.000 1.035 29 L CA -0.503 54.331 54.840 -0.010 0.000 0.806 29 L CB 1.801 43.801 42.059 -0.100 0.000 1.214 29 L HN 0.215 nan 8.230 nan 0.000 0.426 30 S N 0.307 116.058 115.700 0.086 0.000 2.517 30 S HA 0.467 4.936 4.470 -0.001 0.000 0.214 30 S C 0.591 175.223 174.600 0.055 0.000 0.991 30 S CA 0.117 58.354 58.200 0.062 0.000 0.906 30 S CB 0.616 63.853 63.200 0.062 0.000 0.789 30 S HN 0.914 nan 8.310 nan 0.000 0.513 31 G N 0.716 109.575 108.800 0.099 0.000 2.339 31 G HA2 0.427 4.387 3.960 -0.001 0.000 0.302 31 G HA3 0.427 4.387 3.960 -0.001 0.000 0.302 31 G C -1.411 173.605 174.900 0.193 0.000 1.425 31 G CA -0.604 44.532 45.100 0.059 0.000 0.899 31 G HN 0.726 nan 8.290 nan 0.000 0.619 32 F N -1.131 118.846 119.950 0.045 0.000 2.711 32 F HA 0.923 5.449 4.527 -0.001 0.000 0.313 32 F C -0.184 175.655 175.800 0.066 0.000 1.141 32 F CA -0.849 57.194 58.000 0.072 0.000 0.941 32 F CB 1.517 40.582 39.000 0.108 0.000 1.349 32 F HN 1.187 nan 8.300 nan 0.000 0.464 33 S N 1.280 117.139 115.700 0.265 0.000 2.599 33 S HA 0.938 5.407 4.470 -0.001 0.000 0.294 33 S C -1.373 173.309 174.600 0.138 0.000 1.094 33 S CA -0.602 57.657 58.200 0.098 0.000 0.931 33 S CB 1.991 65.217 63.200 0.045 0.000 1.093 33 S HN 1.639 nan 8.310 nan 0.000 0.488 34 L N -0.992 120.211 121.223 -0.033 0.000 2.482 34 L HA 1.030 5.369 4.340 -0.001 0.000 0.263 34 L C -0.420 176.346 176.870 -0.173 0.000 0.957 34 L CA -0.334 54.367 54.840 -0.232 0.000 0.836 34 L CB 1.507 43.218 42.059 -0.579 0.000 1.324 34 L HN 1.043 nan 8.230 nan 0.000 0.406 35 G N 0.940 109.643 108.800 -0.162 0.000 2.672 35 G HA2 0.480 4.440 3.960 -0.001 0.000 0.292 35 G HA3 0.480 4.440 3.960 -0.001 0.000 0.292 35 G C -1.528 173.337 174.900 -0.057 0.000 1.375 35 G CA -0.890 44.160 45.100 -0.083 0.000 0.890 35 G HN 0.605 nan 8.290 nan 0.000 0.476 36 N N -0.210 118.478 118.700 -0.020 0.000 2.488 36 N HA 0.513 5.252 4.740 -0.001 0.000 0.274 36 N C -0.245 175.301 175.510 0.059 0.000 1.111 36 N CA -0.054 53.008 53.050 0.020 0.000 0.974 36 N CB 1.500 39.995 38.487 0.014 0.000 1.089 36 N HN 0.616 nan 8.380 nan 0.000 0.465 37 I N -1.610 119.027 120.570 0.112 0.000 2.969 37 I HA 0.467 4.636 4.170 -0.001 0.000 0.307 37 I C -0.592 175.653 176.117 0.213 0.000 1.149 37 I CA -1.135 60.255 61.300 0.151 0.000 1.008 37 I CB 1.322 39.420 38.000 0.162 0.000 1.232 37 I HN 0.321 nan 8.210 nan 0.000 0.435 38 C N 3.416 122.837 119.300 0.201 0.000 2.307 38 C HA 0.905 5.364 4.460 -0.001 0.000 0.340 38 C C 0.529 175.717 174.990 0.329 0.000 1.275 38 C CA 0.267 59.416 59.018 0.218 0.000 1.811 38 C CB -0.686 27.135 27.740 0.136 0.000 2.372 38 C HN 1.095 nan 8.230 nan 0.000 0.531 39 G N 5.289 114.352 108.800 0.437 0.000 2.530 39 G HA2 0.692 4.651 3.960 -0.001 0.000 0.316 39 G HA3 0.692 4.651 3.960 -0.001 0.000 0.316 39 G C -1.172 173.936 174.900 0.347 0.000 1.298 39 G CA -0.211 45.164 45.100 0.457 0.000 0.948 39 G HN 0.588 nan 8.290 nan 0.000 0.486 40 F N 1.007 121.096 119.950 0.232 0.000 2.450 40 F HA 0.820 5.347 4.527 -0.001 0.000 0.328 40 F C 0.903 176.790 175.800 0.144 0.000 1.068 40 F CA -0.386 57.742 58.000 0.212 0.000 1.007 40 F CB 2.432 41.516 39.000 0.141 0.000 1.251 40 F HN 0.698 nan 8.300 nan 0.000 0.492 41 S N -0.094 115.802 115.700 0.326 0.000 2.688 41 S HA 0.636 5.105 4.470 -0.001 0.000 0.266 41 S C -1.353 173.340 174.600 0.155 0.000 1.061 41 S CA -1.537 56.778 58.200 0.192 0.000 0.844 41 S CB 1.917 65.206 63.200 0.148 0.000 1.103 41 S HN 0.734 nan 8.310 nan 0.000 0.471 55 G N 1.180 110.066 108.800 0.142 0.000 2.612 55 G HA2 0.686 4.646 3.960 -0.001 0.000 0.298 55 G HA3 0.686 4.646 3.960 -0.001 0.000 0.298 55 G C -1.640 173.297 174.900 0.061 0.000 1.336 55 G CA -0.502 44.634 45.100 0.060 0.000 0.953 55 G HN 0.375 nan 8.290 nan 0.000 0.482 56 Y N 0.095 120.304 120.300 -0.151 0.000 2.665 56 Y HA 0.917 5.466 4.550 -0.001 0.000 0.336 56 Y C -0.292 175.435 175.900 -0.289 0.000 1.085 56 Y CA -1.574 56.287 58.100 -0.399 0.000 1.096 56 Y CB 1.800 39.558 38.460 -1.171 0.000 1.301 56 Y HN 0.957 nan 8.280 nan 0.000 0.493 57 R N 0.631 121.189 120.500 0.096 0.000 3.000 57 R HA 0.374 4.714 4.340 -0.001 0.000 0.280 57 R C -2.067 174.150 176.300 -0.138 0.000 0.950 57 R CA -0.776 55.270 56.100 -0.089 0.000 0.822 57 R CB 0.843 30.929 30.300 -0.357 0.000 1.445 57 R HN 0.803 nan 8.270 nan 0.000 0.492 58 E N 0.633 120.634 120.200 -0.332 0.000 2.166 58 E HA 0.527 4.876 4.350 -0.001 0.000 0.275 58 E C -1.634 174.685 176.600 -0.468 0.000 0.941 58 E CA -0.325 55.939 56.400 -0.228 0.000 0.784 58 E CB 0.854 30.495 29.700 -0.099 0.000 1.115 58 E HN 0.324 nan 8.360 nan 0.000 0.399 59 F N 1.608 121.586 119.950 0.047 0.000 2.654 59 F HA 0.508 5.035 4.527 -0.001 0.000 0.334 59 F C -0.476 175.343 175.800 0.033 0.000 1.078 59 F CA -1.105 56.926 58.000 0.053 0.000 0.986 59 F CB 1.220 40.266 39.000 0.078 0.000 1.362 59 F HN 0.394 nan 8.300 nan 0.000 0.498 60 C N 2.233 121.701 119.300 0.280 0.000 2.281 60 C HA 0.547 5.006 4.460 -0.001 0.000 0.325 60 C C -0.501 174.538 174.990 0.082 0.000 1.282 60 C CA -0.763 58.308 59.018 0.089 0.000 1.640 60 C CB -0.328 27.439 27.740 0.044 0.000 2.288 60 C HN 0.753 nan 8.230 nan 0.000 0.507 61 K N 5.582 125.964 120.400 -0.031 0.000 2.293 61 K HA 0.512 4.831 4.320 -0.001 0.000 0.267 61 K C -1.422 175.112 176.600 -0.109 0.000 1.010 61 K CA -0.299 55.985 56.287 -0.006 0.000 0.875 61 K CB 0.516 33.034 32.500 0.030 0.000 1.106 61 K HN 0.674 nan 8.250 nan 0.000 0.450 62 F N 2.410 122.352 119.950 -0.012 0.000 2.399 62 F HA 0.303 4.829 4.527 -0.001 0.000 0.334 62 F C 0.327 176.110 175.800 -0.029 0.000 1.097 62 F CA -0.352 57.652 58.000 0.007 0.000 1.076 62 F CB 1.567 40.539 39.000 -0.047 0.000 1.162 62 F HN 0.401 nan 8.300 nan 0.000 0.495 63 E N 4.309 124.638 120.200 0.215 0.000 2.218 63 E HA 0.585 4.934 4.350 -0.001 0.000 0.263 63 E C -0.955 175.770 176.600 0.207 0.000 0.879 63 E CA -0.391 56.093 56.400 0.139 0.000 0.762 63 E CB 2.353 32.109 29.700 0.095 0.000 1.166 63 E HN 0.456 nan 8.360 nan 0.000 0.415 67 P HA 0.165 nan 4.420 nan 0.000 0.271 67 P C 0.886 178.160 177.300 -0.043 0.000 1.216 67 P CA 0.587 63.670 63.100 -0.030 0.000 0.771 67 P CB 0.679 32.380 31.700 0.002 0.000 0.864 68 A N 4.028 126.797 122.820 -0.086 0.000 2.032 68 A HA -0.192 4.127 4.320 -0.001 0.000 0.221 68 A C 2.081 179.656 177.584 -0.015 0.000 1.165 68 A CA 2.123 54.136 52.037 -0.039 0.000 0.645 68 A CB -1.508 17.471 19.000 -0.036 0.000 0.807 68 A HN 0.560 nan 8.150 nan 0.000 0.453 69 A N -1.567 121.224 122.820 -0.048 0.000 2.121 69 A HA -0.060 4.259 4.320 -0.001 0.000 0.218 69 A C 1.776 179.275 177.584 -0.142 0.000 1.154 69 A CA 1.286 53.278 52.037 -0.074 0.000 0.679 69 A CB -0.128 18.830 19.000 -0.070 0.000 0.795 69 A HN 0.510 nan 8.150 nan 0.000 0.458 70 Q N -1.055 118.619 119.800 -0.210 0.000 2.179 70 Q HA 0.079 4.419 4.340 -0.001 0.000 0.213 70 Q C 1.426 177.232 176.000 -0.324 0.000 0.833 70 Q CA 0.067 55.578 55.803 -0.487 0.000 0.990 70 Q CB 0.319 28.391 28.738 -1.110 0.000 1.132 70 Q HN 0.872 nan 8.270 nan 0.000 0.493 71 Q N 1.119 120.873 119.800 -0.076 0.000 2.061 71 Q HA -0.193 4.146 4.340 -0.001 0.000 0.204 71 Q C 1.759 177.696 176.000 -0.106 0.000 0.984 71 Q CA 1.891 57.683 55.803 -0.018 0.000 0.846 71 Q CB 0.123 28.915 28.738 0.090 0.000 0.902 71 Q HN 0.383 nan 8.270 nan 0.000 0.421 72 A N 0.785 123.549 122.820 -0.094 0.000 1.858 72 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 72 A C 2.333 179.859 177.584 -0.096 0.000 1.190 72 A CA 1.825 53.812 52.037 -0.085 0.000 0.617 72 A CB -1.172 17.788 19.000 -0.066 0.000 0.827 72 A HN 0.572 nan 8.150 nan 0.000 0.443 73 A N -0.614 122.137 122.820 -0.116 0.000 1.917 73 A HA -0.135 4.185 4.320 -0.001 0.000 0.219 73 A C 2.168 179.766 177.584 0.022 0.000 1.182 73 A CA 2.001 54.006 52.037 -0.055 0.000 0.633 73 A CB -0.631 18.303 19.000 -0.109 0.000 0.819 73 A HN 0.774 nan 8.150 nan 0.000 0.448 74 L N -0.666 120.549 121.223 -0.014 0.000 2.072 74 L HA 0.019 4.358 4.340 -0.001 0.000 0.205 74 L C 2.220 178.998 176.870 -0.153 0.000 1.079 74 L CA 1.561 56.397 54.840 -0.006 0.000 0.752 74 L CB -0.409 41.569 42.059 -0.135 0.000 0.906 74 L HN 0.386 nan 8.230 nan 0.000 0.436 75 L N -0.943 120.163 121.223 -0.196 0.000 2.131 75 L HA -0.110 4.229 4.340 -0.001 0.000 0.206 75 L C 2.461 179.214 176.870 -0.197 0.000 1.087 75 L CA 1.412 56.095 54.840 -0.261 0.000 0.767 75 L CB -1.042 40.838 42.059 -0.298 0.000 0.917 75 L HN 0.443 nan 8.230 nan 0.000 0.441 76 T N -2.472 112.003 114.554 -0.131 0.000 2.867 76 T HA -0.080 4.270 4.350 -0.001 0.000 0.268 76 T C 1.943 176.587 174.700 -0.094 0.000 1.057 76 T CA 0.892 62.933 62.100 -0.098 0.000 1.136 76 T CB -0.278 68.550 68.868 -0.066 0.000 0.874 76 T HN 0.282 nan 8.240 nan 0.000 0.466 77 A N 1.622 124.388 122.820 -0.090 0.000 1.898 77 A HA 0.230 4.550 4.320 -0.001 0.000 0.216 77 A C 2.399 179.905 177.584 -0.130 0.000 1.181 77 A CA 1.119 53.103 52.037 -0.089 0.000 0.620 77 A CB -0.818 18.140 19.000 -0.070 0.000 0.819 77 A HN 0.522 nan 8.150 nan 0.000 0.442 78 L N -0.828 120.292 121.223 -0.172 0.000 2.156 78 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 78 L C 2.941 179.708 176.870 -0.172 0.000 1.095 78 L CA 0.760 55.475 54.840 -0.209 0.000 0.770 78 L CB -0.423 41.472 42.059 -0.274 0.000 0.914 78 L HN 0.407 nan 8.230 nan 0.000 0.439 79 A N -0.099 122.626 122.820 -0.159 0.000 2.070 79 A HA -0.141 4.179 4.320 -0.001 0.000 0.220 79 A C 2.254 179.777 177.584 -0.101 0.000 1.159 79 A CA 1.266 53.226 52.037 -0.128 0.000 0.656 79 A CB -0.493 18.436 19.000 -0.118 0.000 0.800 79 A HN 0.378 nan 8.150 nan 0.000 0.453 80 L N -0.349 120.816 121.223 -0.097 0.000 2.095 80 L HA -0.102 4.238 4.340 -0.001 0.000 0.204 80 L C 2.584 179.415 176.870 -0.064 0.000 1.080 80 L CA 1.299 56.094 54.840 -0.075 0.000 0.759 80 L CB -0.265 41.755 42.059 -0.065 0.000 0.914 80 L HN 0.427 nan 8.230 nan 0.000 0.439 81 V N -4.841 115.026 119.914 -0.079 0.000 2.970 81 V HA -0.153 3.966 4.120 -0.001 0.000 0.260 81 V C 1.661 177.733 176.094 -0.037 0.000 1.100 81 V CA 0.959 63.223 62.300 -0.061 0.000 1.122 81 V CB -0.841 30.923 31.823 -0.098 0.000 0.721 81 V HN 0.468 nan 8.190 nan 0.000 0.483 82 C N -0.102 119.165 119.300 -0.055 0.000 2.754 82 C HA 0.272 4.731 4.460 -0.001 0.000 0.276 82 C C 2.321 177.286 174.990 -0.041 0.000 1.264 82 C CA 0.031 59.030 59.018 -0.032 0.000 1.700 82 C CB -1.367 26.345 27.740 -0.047 0.000 1.885 82 C HN 0.675 nan 8.230 nan 0.000 0.607 83 K N 1.110 121.466 120.400 -0.073 0.000 2.097 83 K HA -0.249 4.071 4.320 -0.001 0.000 0.214 83 K C 1.330 177.739 176.600 -0.318 0.000 1.052 83 K CA 1.720 57.880 56.287 -0.212 0.000 0.932 83 K CB -0.123 32.238 32.500 -0.232 0.000 0.716 83 K HN 0.654 nan 8.250 nan 0.000 0.455 84 H N -1.866 117.203 119.070 -0.002 0.000 2.893 84 H HA 0.176 4.731 4.556 -0.001 0.000 0.270 84 H C -0.336 175.001 175.328 0.016 0.000 1.095 84 H CA -0.036 56.015 56.048 0.006 0.000 1.186 84 H CB 0.586 30.350 29.762 0.003 0.000 1.562 84 H HN 0.153 nan 8.280 nan 0.000 0.536 85 N N 1.934 120.695 118.700 0.102 0.000 2.716 85 N HA 0.206 4.945 4.740 -0.001 0.000 0.253 85 N C -2.900 172.651 175.510 0.068 0.000 1.170 85 N CA -1.269 51.834 53.050 0.088 0.000 0.807 85 N CB 1.835 40.375 38.487 0.088 0.000 1.183 85 N HN -0.019 nan 8.380 nan 0.000 0.524 86 P HA 0.058 nan 4.420 nan 0.000 0.266 86 P C -0.573 176.773 177.300 0.076 0.000 1.195 86 P CA -0.104 63.032 63.100 0.059 0.000 0.768 86 P CB 0.564 32.301 31.700 0.061 0.000 0.838 87 C N 4.118 123.458 119.300 0.066 0.000 2.364 87 C HA 0.382 4.842 4.460 -0.001 0.000 0.324 87 C C 0.626 175.682 174.990 0.111 0.000 1.234 87 C CA -0.689 58.370 59.018 0.067 0.000 1.417 87 C CB 0.967 28.729 27.740 0.036 0.000 2.101 87 C HN 0.579 nan 8.230 nan 0.000 0.466 88 R N 1.656 122.205 120.500 0.082 0.000 2.643 88 R HA 0.438 4.778 4.340 -0.001 0.000 0.270 88 R C -0.863 175.547 176.300 0.183 0.000 1.061 88 R CA 0.322 56.507 56.100 0.142 0.000 1.107 88 R CB 0.654 31.037 30.300 0.137 0.000 0.999 88 R HN 0.834 nan 8.270 nan 0.000 0.460 89 Y N -0.234 120.114 120.300 0.081 0.000 2.638 89 Y HA 0.637 5.187 4.550 -0.001 0.000 0.335 89 Y C -1.795 174.237 175.900 0.221 0.000 1.155 89 Y CA -1.803 56.265 58.100 -0.053 0.000 1.046 89 Y CB 0.966 39.366 38.460 -0.100 0.000 1.303 89 Y HN 0.752 nan 8.280 nan 0.000 0.460 90 W N 1.808 123.119 121.300 0.018 0.000 3.137 90 W HA 0.875 5.534 4.660 -0.001 0.000 0.324 90 W C -2.458 174.141 176.519 0.133 0.000 1.253 90 W CA -1.437 55.874 57.345 -0.057 0.000 1.183 90 W CB 0.821 30.224 29.460 -0.094 0.000 1.424 90 W HN 0.651 nan 8.180 nan 0.000 0.566 94 I N 1.945 122.494 120.570 -0.036 0.000 2.406 94 I HA 0.194 4.364 4.170 -0.001 0.000 0.290 94 I C 0.877 177.039 176.117 0.075 0.000 0.999 94 I CA -0.747 60.546 61.300 -0.012 0.000 1.124 94 I CB 1.348 39.355 38.000 0.011 0.000 1.289 94 I HN 0.418 nan 8.210 nan 0.000 0.441 95 Y N 3.450 123.757 120.300 0.010 0.000 2.243 95 Y HA 0.084 4.634 4.550 -0.001 0.000 0.293 95 Y C 1.240 177.143 175.900 0.006 0.000 1.124 95 Y CA 0.691 58.795 58.100 0.008 0.000 1.159 95 Y CB 0.251 38.717 38.460 0.010 0.000 1.008 95 Y HN 0.564 nan 8.280 nan 0.000 0.527 96 Q N -0.052 119.869 119.800 0.201 0.000 2.426 96 Q HA 0.330 4.669 4.340 -0.001 0.000 0.278 96 Q C -1.701 174.345 176.000 0.077 0.000 1.007 96 Q CA -0.748 55.121 55.803 0.109 0.000 0.850 96 Q CB 2.374 31.168 28.738 0.094 0.000 1.427 96 Q HN 0.439 nan 8.270 nan 0.000 0.391 97 N N 0.679 119.412 118.700 0.055 0.000 2.708 97 N HA 0.894 5.633 4.740 -0.001 0.000 0.257 97 N C -0.642 174.890 175.510 0.037 0.000 1.373 97 N CA -0.178 52.899 53.050 0.045 0.000 0.843 97 N CB 2.228 40.740 38.487 0.043 0.000 1.503 97 N HN 0.786 nan 8.380 nan 0.000 0.504 98 G N -0.364 108.457 108.800 0.034 0.000 2.399 98 G HA2 0.390 4.349 3.960 -0.001 0.000 0.256 98 G HA3 0.390 4.349 3.960 -0.001 0.000 0.256 98 G C -1.828 173.087 174.900 0.024 0.000 1.236 98 G CA -0.500 44.617 45.100 0.028 0.000 0.914 98 G HN 0.668 nan 8.290 nan 0.000 0.482 99 T N 1.028 115.594 114.554 0.020 0.000 3.011 99 T HA 0.568 4.917 4.350 -0.001 0.000 0.303 99 T C -0.377 174.332 174.700 0.014 0.000 0.997 99 T CA -0.380 61.730 62.100 0.016 0.000 1.007 99 T CB 1.319 70.196 68.868 0.014 0.000 1.017 99 T HN 0.521 nan 8.240 nan 0.000 0.443 100 L N 3.393 124.623 121.223 0.013 0.000 2.326 100 L HA 0.757 5.097 4.340 -0.001 0.000 0.278 100 L C 0.467 177.342 176.870 0.008 0.000 1.092 100 L CA -0.215 54.632 54.840 0.011 0.000 0.810 100 L CB 1.056 43.122 42.059 0.012 0.000 1.153 100 L HN 0.888 nan 8.230 nan 0.000 0.439 101 S N 0.000 115.704 115.700 0.007 0.000 2.498 101 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 101 S CA 0.000 58.203 58.200 0.006 0.000 1.107 101 S CB 0.000 63.203 63.200 0.005 0.000 0.593 101 S HN 0.000 nan 8.310 nan 0.000 0.517