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 1jju_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNALVGCTTS FDPGWEVDAF GAVSNLCQPM EADLYGCADP CWXPAQVADT DATA SEQUENCE LNTYPNWSAG ADDVMQDWRK LQSVFPETK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.389 55.300 0.148 0.000 0.988 1 M CB 0.000 32.740 32.600 0.233 0.000 1.302 2 N N 1.023 119.762 118.700 0.064 0.000 2.270 2 N HA 0.011 4.752 4.740 0.000 0.000 0.181 2 N C 1.193 176.722 175.510 0.032 0.000 1.016 2 N CA 1.768 54.841 53.050 0.039 0.000 0.870 2 N CB 0.125 38.633 38.487 0.034 0.000 0.979 2 N HN 0.500 nan 8.380 nan 0.000 0.431 3 A N 0.985 123.828 122.820 0.037 0.000 2.016 3 A HA 0.164 4.484 4.320 0.000 0.000 0.217 3 A C 1.426 179.030 177.584 0.033 0.000 1.162 3 A CA 0.121 52.176 52.037 0.031 0.000 0.662 3 A CB -0.279 18.739 19.000 0.030 0.000 0.812 3 A HN 0.298 nan 8.150 nan 0.000 0.450 4 L N 2.103 123.351 121.223 0.043 0.000 2.399 4 L HA 0.170 4.510 4.340 0.000 0.000 0.257 4 L C -0.665 176.226 176.870 0.035 0.000 1.236 4 L CA -0.652 54.214 54.840 0.045 0.000 1.144 4 L CB 0.083 42.180 42.059 0.064 0.000 1.379 4 L HN -0.022 nan 8.230 nan 0.000 0.414 5 V N 2.164 122.093 119.914 0.024 0.000 2.529 5 V HA 0.231 4.352 4.120 0.000 0.000 0.292 5 V C 1.340 177.440 176.094 0.011 0.000 1.028 5 V CA 1.083 63.391 62.300 0.013 0.000 1.074 5 V CB 0.531 32.360 31.823 0.010 0.000 0.958 5 V HN 1.009 nan 8.190 nan 0.000 0.481 6 G N 3.177 111.977 108.800 -0.001 0.000 2.232 6 G HA2 -0.210 3.750 3.960 0.000 0.000 0.226 6 G HA3 -0.210 3.750 3.960 0.000 0.000 0.226 6 G C 0.282 175.185 174.900 0.006 0.000 0.996 6 G CA -0.041 45.055 45.100 -0.007 0.000 0.626 6 G HN 0.738 nan 8.290 nan 0.000 0.509 7 C N 0.883 120.197 119.300 0.023 0.000 2.351 7 C HA 0.808 5.268 4.460 0.000 0.000 0.359 7 C C 1.215 176.204 174.990 -0.002 0.000 1.193 7 C CA 0.454 59.500 59.018 0.046 0.000 2.270 7 C CB 1.338 29.124 27.740 0.076 0.000 2.369 7 C HN 0.555 nan 8.230 nan 0.000 0.553 8 T N 0.166 114.712 114.554 -0.013 0.000 2.910 8 T HA 0.327 4.677 4.350 0.000 0.000 0.293 8 T C 0.955 175.467 174.700 -0.313 0.000 1.015 8 T CA 0.006 62.032 62.100 -0.124 0.000 1.094 8 T CB 0.618 69.427 68.868 -0.099 0.000 0.968 8 T HN 0.906 nan 8.240 nan 0.000 0.521 9 T N 0.364 114.674 114.554 -0.406 0.000 3.129 9 T HA 0.285 4.635 4.350 0.000 0.000 0.267 9 T C 0.357 174.535 174.700 -0.869 0.000 1.018 9 T CA -0.487 61.198 62.100 -0.691 0.000 0.903 9 T CB 0.159 68.895 68.868 -0.221 0.000 1.067 9 T HN 0.353 nan 8.240 nan 0.000 0.549 10 S N 2.169 117.503 115.700 -0.610 0.000 2.642 10 S HA 0.441 4.912 4.470 0.000 0.000 0.309 10 S C -0.651 173.762 174.600 -0.311 0.000 1.125 10 S CA -0.735 57.266 58.200 -0.332 0.000 1.055 10 S CB -0.611 62.488 63.200 -0.168 0.000 1.157 10 S HN 0.454 nan 8.310 nan 0.000 0.513 11 F N 2.264 122.253 119.950 0.065 0.000 2.515 11 F HA 0.254 4.781 4.527 0.000 0.000 0.353 11 F C 0.695 176.529 175.800 0.057 0.000 1.213 11 F CA -0.539 57.489 58.000 0.047 0.000 1.194 11 F CB 0.303 39.287 39.000 -0.027 0.000 1.488 11 F HN 0.343 nan 8.300 nan 0.000 0.619 12 D N 2.828 123.370 120.400 0.236 0.000 2.957 12 D HA 0.138 4.778 4.640 0.000 0.000 0.352 12 D C -1.246 175.102 176.300 0.080 0.000 1.352 12 D CA -0.571 53.534 54.000 0.174 0.000 0.831 12 D CB 0.432 41.414 40.800 0.303 0.000 1.147 12 D HN 0.319 nan 8.370 nan 0.000 0.467 13 P HA 0.246 nan 4.420 nan 0.000 0.255 13 P C 0.600 178.050 177.300 0.250 0.000 1.248 13 P CA 0.234 63.404 63.100 0.117 0.000 0.807 13 P CB 1.226 32.954 31.700 0.046 0.000 1.150 14 G N -0.968 107.987 108.800 0.258 0.000 2.347 14 G HA2 -0.017 3.944 3.960 0.000 0.000 0.341 14 G HA3 -0.017 3.944 3.960 0.000 0.000 0.341 14 G C -0.934 174.161 174.900 0.326 0.000 1.287 14 G CA -0.298 44.982 45.100 0.300 0.000 0.984 14 G HN 0.123 nan 8.290 nan 0.000 0.526 15 W N -0.659 120.683 121.300 0.070 0.000 3.954 15 W HA 0.190 4.850 4.660 0.000 0.000 0.217 15 W C 1.920 178.471 176.519 0.053 0.000 0.896 15 W CA 1.136 58.508 57.345 0.045 0.000 2.196 15 W CB 0.354 29.824 29.460 0.016 0.000 1.005 15 W HN 0.646 nan 8.180 nan 0.000 0.782 16 E N 0.853 121.125 120.200 0.121 0.000 2.046 16 E HA -0.033 4.317 4.350 0.000 0.000 0.190 16 E C 0.295 176.912 176.600 0.027 0.000 0.982 16 E CA 1.234 57.653 56.400 0.033 0.000 0.800 16 E CB -0.208 29.559 29.700 0.111 0.000 0.756 16 E HN -0.147 nan 8.360 nan 0.000 0.449 17 V N 1.460 121.462 119.914 0.146 0.000 2.971 17 V HA 0.194 4.315 4.120 0.000 0.000 0.309 17 V C -0.878 175.349 176.094 0.221 0.000 1.130 17 V CA -1.176 61.210 62.300 0.144 0.000 0.964 17 V CB 2.192 34.103 31.823 0.147 0.000 1.029 17 V HN 0.165 nan 8.190 nan 0.000 0.427 18 D N 2.425 122.872 120.400 0.079 0.000 2.377 18 D HA 0.395 5.035 4.640 0.000 0.000 0.245 18 D C 1.026 177.160 176.300 -0.278 0.000 1.196 18 D CA 0.064 54.085 54.000 0.035 0.000 0.962 18 D CB 1.253 42.087 40.800 0.056 0.000 1.127 18 D HN 0.646 nan 8.370 nan 0.000 0.471 19 A N -0.437 122.141 122.820 -0.404 0.000 2.248 19 A HA 0.012 4.332 4.320 0.000 0.000 0.210 19 A C 1.132 178.316 177.584 -0.666 0.000 1.174 19 A CA 0.441 52.020 52.037 -0.763 0.000 0.750 19 A CB -0.891 17.802 19.000 -0.512 0.000 0.780 19 A HN 0.471 nan 8.150 nan 0.000 0.478 20 F N -1.149 118.657 119.950 -0.239 0.000 2.695 20 F HA 0.363 4.890 4.527 0.000 0.000 0.303 20 F C 1.742 177.443 175.800 -0.165 0.000 1.091 20 F CA -0.091 57.810 58.000 -0.164 0.000 1.300 20 F CB -0.032 38.910 39.000 -0.097 0.000 1.071 20 F HN 0.301 nan 8.300 nan 0.000 0.578 21 G N 0.611 109.361 108.800 -0.084 0.000 2.147 21 G HA2 -0.001 3.959 3.960 0.000 0.000 0.244 21 G HA3 -0.001 3.959 3.960 0.000 0.000 0.244 21 G C 0.207 175.104 174.900 -0.006 0.000 1.005 21 G CA 0.159 45.218 45.100 -0.069 0.000 0.713 21 G HN 0.733 nan 8.290 nan 0.000 0.515 22 A N -1.766 121.068 122.820 0.023 0.000 2.548 22 A HA 0.973 5.293 4.320 0.000 0.000 0.282 22 A C 1.090 178.684 177.584 0.017 0.000 1.288 22 A CA 0.501 52.550 52.037 0.020 0.000 0.748 22 A CB 0.861 19.876 19.000 0.025 0.000 1.339 22 A HN 1.528 nan 8.150 nan 0.000 0.475 23 V N -2.107 117.806 119.914 -0.001 0.000 3.432 23 V HA 0.187 4.307 4.120 0.000 0.000 0.298 23 V C 1.202 177.280 176.094 -0.027 0.000 1.464 23 V CA 1.162 63.448 62.300 -0.024 0.000 1.046 23 V CB -0.263 31.529 31.823 -0.053 0.000 0.887 23 V HN 1.100 nan 8.190 nan 0.000 0.441 24 S N -0.321 115.375 115.700 -0.006 0.000 2.489 24 S HA -0.040 4.430 4.470 0.000 0.000 0.228 24 S C 1.500 176.109 174.600 0.015 0.000 0.995 24 S CA 1.451 59.645 58.200 -0.010 0.000 0.934 24 S CB -0.880 62.308 63.200 -0.020 0.000 0.771 24 S HN 0.717 nan 8.310 nan 0.000 0.522 25 N N 0.158 118.896 118.700 0.063 0.000 2.280 25 N HA 0.266 5.006 4.740 0.000 0.000 0.192 25 N C -0.038 175.499 175.510 0.045 0.000 1.109 25 N CA -0.200 52.910 53.050 0.099 0.000 0.855 25 N CB 0.093 38.729 38.487 0.249 0.000 0.974 25 N HN 0.385 nan 8.380 nan 0.000 0.482 26 L N 0.876 122.097 121.223 -0.003 0.000 2.476 26 L HA 0.149 4.490 4.340 0.000 0.000 0.255 26 L C 0.716 177.551 176.870 -0.059 0.000 1.218 26 L CA -0.733 54.076 54.840 -0.053 0.000 0.819 26 L CB 0.552 42.524 42.059 -0.146 0.000 1.119 26 L HN 0.075 nan 8.230 nan 0.000 0.485 27 C N 1.026 120.282 119.300 -0.073 0.000 2.641 27 C HA 0.023 4.483 4.460 0.000 0.000 0.412 27 C C 0.324 175.267 174.990 -0.077 0.000 1.312 27 C CA -0.413 58.572 59.018 -0.055 0.000 1.838 27 C CB -0.410 27.309 27.740 -0.036 0.000 2.682 27 C HN 0.532 nan 8.230 nan 0.000 0.627 28 Q N 3.254 123.021 119.800 -0.055 0.000 2.394 28 Q HA 0.369 4.710 4.340 0.000 0.000 0.261 28 Q C -1.910 174.058 176.000 -0.054 0.000 1.023 28 Q CA -0.942 54.824 55.803 -0.061 0.000 0.720 28 Q CB 1.214 29.925 28.738 -0.045 0.000 1.241 28 Q HN 0.686 nan 8.270 nan 0.000 0.483 29 P HA 0.236 nan 4.420 nan 0.000 0.279 29 P C 0.846 178.076 177.300 -0.117 0.000 1.276 29 P CA -0.664 62.373 63.100 -0.105 0.000 0.801 29 P CB 1.047 32.674 31.700 -0.121 0.000 1.127 30 M N 1.109 120.611 119.600 -0.164 0.000 2.108 30 M HA -0.173 4.307 4.480 0.000 0.000 0.257 30 M C 1.332 177.582 176.300 -0.083 0.000 1.071 30 M CA 2.078 57.268 55.300 -0.183 0.000 1.093 30 M CB -0.951 31.481 32.600 -0.280 0.000 1.345 30 M HN 0.383 nan 8.290 nan 0.000 0.403 31 E N 0.141 120.276 120.200 -0.109 0.000 2.463 31 E HA -0.075 4.275 4.350 0.000 0.000 0.201 31 E C 1.641 178.188 176.600 -0.089 0.000 1.045 31 E CA 1.130 57.476 56.400 -0.090 0.000 0.872 31 E CB -0.989 28.633 29.700 -0.130 0.000 0.797 31 E HN 0.649 nan 8.360 nan 0.000 0.538 32 A N 1.098 123.886 122.820 -0.054 0.000 2.081 32 A HA -0.057 4.263 4.320 0.000 0.000 0.214 32 A C 1.634 179.225 177.584 0.012 0.000 1.158 32 A CA 1.067 53.087 52.037 -0.028 0.000 0.724 32 A CB -0.001 18.985 19.000 -0.024 0.000 0.826 32 A HN 0.133 nan 8.150 nan 0.000 0.463 33 D N -1.285 119.144 120.400 0.049 0.000 2.398 33 D HA 0.137 4.777 4.640 0.000 0.000 0.210 33 D C 1.523 177.965 176.300 0.236 0.000 1.094 33 D CA -0.143 53.933 54.000 0.126 0.000 0.839 33 D CB -0.048 40.840 40.800 0.147 0.000 0.963 33 D HN 0.278 nan 8.370 nan 0.000 0.506 34 L N 0.054 121.397 121.223 0.200 0.000 1.956 34 L HA -0.240 4.101 4.340 0.000 0.000 0.216 34 L C 1.646 178.678 176.870 0.271 0.000 1.073 34 L CA 1.339 56.333 54.840 0.255 0.000 0.762 34 L CB -0.371 41.730 42.059 0.070 0.000 0.889 34 L HN 0.193 nan 8.230 nan 0.000 0.433 35 Y N -0.202 120.223 120.300 0.208 0.000 2.421 35 Y HA -0.080 4.470 4.550 0.000 0.000 0.292 35 Y C 2.455 178.422 175.900 0.112 0.000 1.136 35 Y CA 0.599 58.806 58.100 0.178 0.000 1.255 35 Y CB -1.459 37.089 38.460 0.147 0.000 0.991 35 Y HN 0.176 nan 8.280 nan 0.000 0.552 36 G N -1.743 107.193 108.800 0.226 0.000 2.443 36 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 36 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 36 G C 1.922 176.865 174.900 0.072 0.000 1.131 36 G CA 1.059 46.221 45.100 0.103 0.000 0.775 36 G HN 0.510 nan 8.290 nan 0.000 0.547 37 C N 0.165 119.530 119.300 0.108 0.000 2.492 37 C HA 0.500 4.961 4.460 0.000 0.000 0.279 37 C C 3.342 178.353 174.990 0.036 0.000 1.335 37 C CA 1.234 60.284 59.018 0.054 0.000 1.734 37 C CB -0.788 26.890 27.740 -0.104 0.000 2.027 37 C HN 0.494 nan 8.230 nan 0.000 0.496 38 A N 0.655 123.515 122.820 0.068 0.000 1.840 38 A HA -0.089 4.231 4.320 0.000 0.000 0.214 38 A C 1.873 179.517 177.584 0.100 0.000 1.198 38 A CA 1.979 54.045 52.037 0.050 0.000 0.608 38 A CB -0.854 18.277 19.000 0.219 0.000 0.839 38 A HN 0.571 nan 8.150 nan 0.000 0.443 39 D N -0.331 120.158 120.400 0.147 0.000 2.133 39 D HA -0.119 4.521 4.640 0.000 0.000 0.195 39 D C -0.758 175.607 176.300 0.109 0.000 0.997 39 D CA 1.936 56.001 54.000 0.110 0.000 0.840 39 D CB -1.104 39.753 40.800 0.095 0.000 0.947 39 D HN 0.452 nan 8.370 nan 0.000 0.452 40 P HA 0.196 nan 4.420 nan 0.000 0.268 40 P C -0.290 177.134 177.300 0.207 0.000 1.329 40 P CA 0.035 63.263 63.100 0.212 0.000 0.899 40 P CB 0.027 31.921 31.700 0.324 0.000 1.378 41 C N -0.871 118.507 119.300 0.131 0.000 4.056 41 C HA -0.148 4.312 4.460 0.000 0.000 0.302 41 C C 1.110 176.130 174.990 0.051 0.000 1.356 41 C CA -0.550 58.494 59.018 0.044 0.000 2.074 41 C CB -3.188 24.546 27.740 -0.010 0.000 1.328 41 C HN 0.483 nan 8.230 nan 0.000 0.684 45 A N 0.383 123.103 122.820 -0.165 0.000 2.178 45 A HA 0.130 4.451 4.320 0.000 0.000 0.211 45 A C 1.877 179.353 177.584 -0.180 0.000 1.157 45 A CA 1.413 53.360 52.037 -0.151 0.000 0.780 45 A CB 0.141 19.066 19.000 -0.126 0.000 0.828 45 A HN 0.262 nan 8.150 nan 0.000 0.476 46 Q N -1.824 117.826 119.800 -0.249 0.000 2.342 46 Q HA 0.325 4.665 4.340 0.000 0.000 0.261 46 Q C -0.451 175.273 176.000 -0.460 0.000 0.841 46 Q CA 0.511 56.138 55.803 -0.293 0.000 0.969 46 Q CB 1.426 29.995 28.738 -0.281 0.000 1.136 46 Q HN 0.267 nan 8.270 nan 0.000 0.528 47 V N 0.944 120.516 119.914 -0.570 0.000 2.588 47 V HA 0.721 4.841 4.120 0.000 0.000 0.304 47 V C -0.628 175.075 176.094 -0.651 0.000 1.042 47 V CA -1.492 60.397 62.300 -0.685 0.000 0.877 47 V CB 1.626 32.939 31.823 -0.850 0.000 0.996 47 V HN 0.198 nan 8.190 nan 0.000 0.425 48 A N 3.596 125.814 122.820 -1.004 0.000 2.548 48 A HA 0.264 4.585 4.320 0.000 0.000 0.247 48 A C 0.405 177.712 177.584 -0.461 0.000 1.067 48 A CA -0.010 51.451 52.037 -0.960 0.000 0.757 48 A CB -0.154 17.767 19.000 -1.798 0.000 0.996 48 A HN 0.905 nan 8.150 nan 0.000 0.504 49 D N 2.984 123.349 120.400 -0.058 0.000 2.380 49 D HA 0.087 4.727 4.640 0.000 0.000 0.230 49 D C 1.021 177.375 176.300 0.090 0.000 1.154 49 D CA 0.247 54.250 54.000 0.004 0.000 0.859 49 D CB 0.626 41.426 40.800 -0.000 0.000 1.045 49 D HN 0.488 nan 8.370 nan 0.000 0.495 50 T N 0.163 114.778 114.554 0.101 0.000 3.118 50 T HA -0.132 4.218 4.350 0.000 0.000 0.260 50 T C 1.647 176.390 174.700 0.072 0.000 1.139 50 T CA -0.083 62.096 62.100 0.132 0.000 1.085 50 T CB -0.154 68.807 68.868 0.155 0.000 0.934 50 T HN 0.230 nan 8.240 nan 0.000 0.518 51 L N 0.649 121.903 121.223 0.051 0.000 2.141 51 L HA 0.174 4.514 4.340 0.000 0.000 0.209 51 L C 1.620 178.494 176.870 0.006 0.000 1.094 51 L CA 1.599 56.458 54.840 0.031 0.000 0.763 51 L CB -0.338 41.741 42.059 0.034 0.000 0.908 51 L HN 0.239 nan 8.230 nan 0.000 0.437 52 N N -3.079 115.612 118.700 -0.014 0.000 3.137 52 N HA 0.049 4.789 4.740 0.000 0.000 0.265 52 N C 1.475 176.924 175.510 -0.102 0.000 0.926 52 N CA 1.207 54.228 53.050 -0.050 0.000 1.169 52 N CB -0.020 38.430 38.487 -0.063 0.000 1.394 52 N HN 0.018 nan 8.380 nan 0.000 1.009 53 T N 0.338 114.789 114.554 -0.172 0.000 2.684 53 T HA -0.100 4.250 4.350 0.000 0.000 0.267 53 T C 0.210 174.554 174.700 -0.594 0.000 1.036 53 T CA 1.516 63.356 62.100 -0.432 0.000 1.148 53 T CB -0.281 68.233 68.868 -0.590 0.000 0.863 53 T HN 0.275 nan 8.240 nan 0.000 0.436 54 Y N 1.059 121.352 120.300 -0.011 0.000 2.562 54 Y HA 0.309 4.859 4.550 0.000 0.000 0.363 54 Y C -1.835 174.124 175.900 0.099 0.000 0.991 54 Y CA -2.749 55.379 58.100 0.046 0.000 1.121 54 Y CB 0.866 39.341 38.460 0.025 0.000 1.159 54 Y HN 0.101 nan 8.280 nan 0.000 0.651 55 P HA -0.171 nan 4.420 nan 0.000 0.218 55 P C 0.268 177.649 177.300 0.135 0.000 1.148 55 P CA 1.569 64.738 63.100 0.115 0.000 0.822 55 P CB 0.546 32.278 31.700 0.053 0.000 0.784 56 N N -2.026 116.773 118.700 0.164 0.000 2.230 56 N HA -0.018 4.722 4.740 0.000 0.000 0.202 56 N C 1.229 176.840 175.510 0.168 0.000 1.119 56 N CA -0.200 52.926 53.050 0.127 0.000 0.851 56 N CB -0.536 38.005 38.487 0.089 0.000 0.990 56 N HN 0.216 nan 8.380 nan 0.000 0.497 57 W N 2.916 124.261 121.300 0.074 0.000 2.325 57 W HA -0.179 4.481 4.660 0.000 0.000 0.299 57 W C 1.804 178.353 176.519 0.050 0.000 1.215 57 W CA 1.811 59.196 57.345 0.066 0.000 1.244 57 W CB -0.099 29.402 29.460 0.068 0.000 1.140 57 W HN 0.042 nan 8.180 nan 0.000 0.523 58 S N -0.272 115.335 115.700 -0.154 0.000 2.557 58 S HA 0.504 4.974 4.470 0.000 0.000 0.223 58 S C 0.774 175.242 174.600 -0.219 0.000 0.969 58 S CA -0.066 57.903 58.200 -0.384 0.000 0.927 58 S CB -0.748 62.197 63.200 -0.426 0.000 0.806 58 S HN 0.356 nan 8.310 nan 0.000 0.489 59 A N 0.973 123.714 122.820 -0.132 0.000 2.567 59 A HA 0.481 4.801 4.320 0.000 0.000 0.240 59 A C 1.615 179.147 177.584 -0.087 0.000 1.053 59 A CA 0.452 52.439 52.037 -0.083 0.000 0.755 59 A CB -1.090 17.885 19.000 -0.042 0.000 0.978 59 A HN 1.652 nan 8.150 nan 0.000 0.507 60 G N 0.949 109.712 108.800 -0.061 0.000 2.205 60 G HA2 0.072 4.032 3.960 0.000 0.000 0.261 60 G HA3 0.072 4.032 3.960 0.000 0.000 0.261 60 G C 0.639 175.514 174.900 -0.042 0.000 0.980 60 G CA 0.695 45.765 45.100 -0.050 0.000 0.632 60 G HN 2.294 nan 8.290 nan 0.000 0.533 61 A N 0.347 123.145 122.820 -0.038 0.000 3.041 61 A HA 0.588 4.908 4.320 0.000 0.000 0.307 61 A C 1.219 178.875 177.584 0.120 0.000 1.116 61 A CA 0.830 52.881 52.037 0.024 0.000 1.001 61 A CB 0.112 19.121 19.000 0.015 0.000 1.112 61 A HN 0.164 nan 8.150 nan 0.000 0.556 62 D N 0.335 120.776 120.400 0.069 0.000 2.178 62 D HA -0.112 4.529 4.640 0.000 0.000 0.201 62 D C 0.189 176.583 176.300 0.157 0.000 0.980 62 D CA 1.163 55.223 54.000 0.099 0.000 0.842 62 D CB 0.197 41.021 40.800 0.041 0.000 0.948 62 D HN 0.503 nan 8.370 nan 0.000 0.472 63 D N 0.780 121.246 120.400 0.110 0.000 2.524 63 D HA 0.051 4.692 4.640 0.000 0.000 0.222 63 D C 1.434 177.797 176.300 0.105 0.000 1.142 63 D CA -0.279 53.778 54.000 0.095 0.000 0.973 63 D CB 0.755 41.590 40.800 0.059 0.000 1.025 63 D HN -0.221 nan 8.370 nan 0.000 0.519 64 V N 3.229 123.210 119.914 0.112 0.000 2.317 64 V HA -0.308 3.813 4.120 0.000 0.000 0.251 64 V C 2.530 178.692 176.094 0.114 0.000 1.065 64 V CA 1.198 63.521 62.300 0.038 0.000 1.049 64 V CB -0.606 31.109 31.823 -0.179 0.000 0.651 64 V HN 0.542 nan 8.190 nan 0.000 0.450 65 M N -0.326 119.333 119.600 0.098 0.000 2.159 65 M HA -0.197 4.283 4.480 0.000 0.000 0.263 65 M C 2.289 178.737 176.300 0.248 0.000 1.063 65 M CA 1.981 57.366 55.300 0.142 0.000 1.110 65 M CB -1.043 31.603 32.600 0.077 0.000 1.374 65 M HN 0.583 nan 8.290 nan 0.000 0.411 66 Q N -0.415 119.476 119.800 0.151 0.000 2.297 66 Q HA -0.085 4.256 4.340 0.000 0.000 0.203 66 Q C 0.271 176.272 176.000 0.002 0.000 0.931 66 Q CA 0.805 56.664 55.803 0.092 0.000 0.885 66 Q CB 0.501 29.265 28.738 0.043 0.000 0.991 66 Q HN 0.368 nan 8.270 nan 0.000 0.498 67 D N 0.078 120.488 120.400 0.016 0.000 2.402 67 D HA -0.028 4.612 4.640 0.000 0.000 0.216 67 D C 1.205 177.452 176.300 -0.088 0.000 1.128 67 D CA -0.164 53.791 54.000 -0.075 0.000 0.833 67 D CB -0.249 40.533 40.800 -0.029 0.000 0.971 67 D HN 0.494 nan 8.370 nan 0.000 0.503 68 W N 1.550 122.829 121.300 -0.036 0.000 2.341 68 W HA -0.145 4.515 4.660 0.000 0.000 0.283 68 W C 1.088 177.588 176.519 -0.030 0.000 1.215 68 W CA 0.172 57.491 57.345 -0.043 0.000 1.211 68 W CB -0.865 28.577 29.460 -0.030 0.000 1.131 68 W HN -0.043 nan 8.180 nan 0.000 0.552 69 R N 1.098 121.109 120.500 -0.814 0.000 2.241 69 R HA -0.068 4.272 4.340 0.000 0.000 0.224 69 R C 2.134 178.267 176.300 -0.279 0.000 1.101 69 R CA 1.244 56.907 56.100 -0.729 0.000 0.995 69 R CB -0.226 29.523 30.300 -0.917 0.000 0.870 69 R HN 0.262 nan 8.270 nan 0.000 0.463 70 K N 0.481 120.754 120.400 -0.212 0.000 2.228 70 K HA 0.048 4.369 4.320 0.000 0.000 0.202 70 K C 0.362 176.878 176.600 -0.141 0.000 1.051 70 K CA 0.365 56.561 56.287 -0.151 0.000 0.960 70 K CB 0.116 32.530 32.500 -0.143 0.000 0.743 70 K HN 0.110 nan 8.250 nan 0.000 0.458 71 L N 3.150 124.292 121.223 -0.134 0.000 2.500 71 L HA 0.001 4.341 4.340 0.000 0.000 0.272 71 L C 0.454 177.354 176.870 0.049 0.000 1.149 71 L CA -0.074 54.636 54.840 -0.216 0.000 0.897 71 L CB 0.211 42.149 42.059 -0.201 0.000 1.178 71 L HN 0.134 nan 8.230 nan 0.000 0.473 72 Q N 1.845 121.699 119.800 0.090 0.000 2.199 72 Q HA 0.300 4.640 4.340 0.000 0.000 0.232 72 Q C -0.078 176.129 176.000 0.345 0.000 0.969 72 Q CA -0.412 55.509 55.803 0.198 0.000 0.925 72 Q CB 1.871 30.690 28.738 0.136 0.000 1.198 72 Q HN 0.605 nan 8.270 nan 0.000 0.494 73 S N -0.216 115.619 115.700 0.224 0.000 2.562 73 S HA 0.179 4.650 4.470 0.000 0.000 0.275 73 S C 0.881 175.565 174.600 0.139 0.000 1.281 73 S CA -0.620 57.688 58.200 0.181 0.000 1.045 73 S CB 0.543 63.842 63.200 0.165 0.000 0.962 73 S HN 0.451 nan 8.310 nan 0.000 0.503 74 V N 2.931 122.866 119.914 0.035 0.000 3.573 74 V HA 0.427 4.547 4.120 0.000 0.000 0.270 74 V C 0.090 176.295 176.094 0.184 0.000 1.221 74 V CA 0.092 62.399 62.300 0.013 0.000 1.163 74 V CB -1.202 30.411 31.823 -0.350 0.000 0.847 74 V HN 0.701 nan 8.190 nan 0.000 0.468 75 F N 2.969 122.918 119.950 -0.002 0.000 2.308 75 F HA 0.657 5.184 4.527 0.000 0.000 0.370 75 F C -2.134 173.684 175.800 0.031 0.000 1.100 75 F CA -3.643 54.367 58.000 0.017 0.000 1.108 75 F CB 1.546 40.551 39.000 0.009 0.000 1.293 75 F HN 0.058 nan 8.300 nan 0.000 0.478 76 P HA -0.123 nan 4.420 nan 0.000 0.316 76 P C -0.673 176.457 177.300 -0.282 0.000 1.508 76 P CA 0.669 63.677 63.100 -0.153 0.000 0.741 76 P CB -0.436 31.200 31.700 -0.106 0.000 1.593 77 E N -0.098 119.869 120.200 -0.388 0.000 6.456 77 E HA -0.140 4.211 4.350 0.000 0.000 0.224 77 E C -1.029 175.305 176.600 -0.444 0.000 1.370 77 E CA 0.940 57.147 56.400 -0.322 0.000 1.397 77 E CB -1.188 28.433 29.700 -0.132 0.000 0.962 77 E HN 0.246 nan 8.360 nan 0.000 0.301 78 T N 3.131 117.351 114.554 -0.558 0.000 2.658 78 T HA 0.340 4.690 4.350 0.000 0.000 0.305 78 T C -0.323 174.369 174.700 -0.014 0.000 1.551 78 T CA -0.612 61.288 62.100 -0.334 0.000 0.985 78 T CB 0.549 69.151 68.868 -0.444 0.000 1.731 78 T HN 0.383 nan 8.240 nan 0.000 0.486 79 K N 0.000 120.461 120.400 0.102 0.000 2.780 79 K HA 0.000 4.320 4.320 0.000 0.000 0.191 79 K CA 0.000 56.399 56.287 0.186 0.000 0.838 79 K CB 0.000 32.569 32.500 0.115 0.000 1.064 79 K HN 0.000 nan 8.250 nan 0.000 0.543