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 1siz_1_C DATA FIRST_RESID 1 DATA SEQUENCE AWKVSVDQDT CIGDAICASL cPDVFEMNDE GKAQPKVEVI EDEELYNcAK DATA SEQUENCE EAMEACPVSA ITIEEA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.242 177.584 -0.570 0.000 1.274 1 A CA 0.000 51.722 52.037 -0.524 0.000 0.836 1 A CB 0.000 18.874 19.000 -0.211 0.000 0.831 2 W N 0.507 121.779 121.300 -0.047 0.000 2.799 2 W HA 0.702 5.362 4.660 0.000 0.000 0.349 2 W C -0.092 176.434 176.519 0.012 0.000 1.100 2 W CA -0.578 56.760 57.345 -0.011 0.000 1.174 2 W CB 2.243 31.720 29.460 0.029 0.000 1.427 2 W HN 0.837 nan 8.180 nan 0.000 0.547 3 K N 1.673 122.235 120.400 0.269 0.000 2.541 3 K HA 0.488 4.808 4.320 0.000 0.000 0.250 3 K C -1.523 175.164 176.600 0.146 0.000 0.950 3 K CA -0.372 56.007 56.287 0.153 0.000 0.805 3 K CB 1.984 34.541 32.500 0.095 0.000 1.166 3 K HN 0.239 nan 8.250 nan 0.000 0.430 4 V N 2.746 122.718 119.914 0.098 0.000 2.617 4 V HA 0.505 4.625 4.120 0.000 0.000 0.298 4 V C -0.356 175.793 176.094 0.093 0.000 1.048 4 V CA -0.392 61.964 62.300 0.093 0.000 0.964 4 V CB 1.617 33.447 31.823 0.013 0.000 1.004 4 V HN 0.977 nan 8.190 nan 0.000 0.466 5 S N 2.487 118.264 115.700 0.128 0.000 2.556 5 S HA 0.815 5.285 4.470 0.000 0.000 0.271 5 S C -1.325 173.354 174.600 0.133 0.000 1.135 5 S CA -0.767 57.500 58.200 0.112 0.000 0.858 5 S CB 1.909 65.158 63.200 0.081 0.000 1.114 5 S HN 0.417 nan 8.310 nan 0.000 0.468 6 V N 1.879 121.861 119.914 0.112 0.000 2.483 6 V HA 0.422 4.542 4.120 0.000 0.000 0.297 6 V C -0.642 175.483 176.094 0.052 0.000 1.027 6 V CA -0.684 61.668 62.300 0.087 0.000 0.855 6 V CB 1.679 33.561 31.823 0.098 0.000 0.995 6 V HN 1.038 nan 8.190 nan 0.000 0.424 7 D N 4.124 124.544 120.400 0.034 0.000 2.342 7 D HA 0.046 4.686 4.640 0.000 0.000 0.260 7 D C 1.126 177.437 176.300 0.017 0.000 1.278 7 D CA 0.006 54.020 54.000 0.024 0.000 0.910 7 D CB 1.299 42.109 40.800 0.017 0.000 1.079 7 D HN 0.467 nan 8.370 nan 0.000 0.496 8 Q N 2.517 122.328 119.800 0.020 0.000 2.297 8 Q HA -0.138 4.202 4.340 0.000 0.000 0.208 8 Q C 0.871 176.877 176.000 0.009 0.000 0.981 8 Q CA 1.107 56.920 55.803 0.015 0.000 0.876 8 Q CB 0.246 28.994 28.738 0.017 0.000 0.921 8 Q HN 0.649 nan 8.270 nan 0.000 0.446 9 D N -0.754 119.651 120.400 0.008 0.000 2.183 9 D HA -0.037 4.604 4.640 0.000 0.000 0.205 9 D C 1.598 177.898 176.300 0.000 0.000 0.962 9 D CA 1.069 55.071 54.000 0.004 0.000 0.849 9 D CB 0.089 40.892 40.800 0.005 0.000 0.978 9 D HN 0.204 nan 8.370 nan 0.000 0.488 10 T N 0.999 115.552 114.554 -0.001 0.000 2.770 10 T HA -0.091 4.259 4.350 0.000 0.000 0.258 10 T C 1.465 176.157 174.700 -0.012 0.000 1.039 10 T CA 0.261 62.358 62.100 -0.006 0.000 1.143 10 T CB -0.505 68.359 68.868 -0.007 0.000 0.866 10 T HN 0.237 nan 8.240 nan 0.000 0.428 11 C N 3.831 123.123 119.300 -0.014 0.000 2.378 11 C HA 0.054 4.514 4.460 0.000 0.000 0.395 11 C C 1.705 176.684 174.990 -0.019 0.000 1.476 11 C CA -0.358 58.647 59.018 -0.022 0.000 1.541 11 C CB -1.460 26.270 27.740 -0.017 0.000 2.524 11 C HN 0.670 nan 8.230 nan 0.000 0.595 12 I N 3.576 124.130 120.570 -0.026 0.000 4.009 12 I HA 0.410 4.580 4.170 0.000 0.000 0.331 12 I C 1.221 177.324 176.117 -0.023 0.000 1.462 12 I CA 0.344 61.631 61.300 -0.021 0.000 1.117 12 I CB -0.546 37.441 38.000 -0.022 0.000 1.091 12 I HN 0.963 nan 8.210 nan 0.000 0.410 13 G N 2.310 111.094 108.800 -0.027 0.000 2.225 13 G HA2 -0.347 3.613 3.960 0.000 0.000 0.264 13 G HA3 -0.347 3.613 3.960 0.000 0.000 0.264 13 G C 0.304 175.184 174.900 -0.032 0.000 1.060 13 G CA 0.802 45.886 45.100 -0.026 0.000 0.833 13 G HN 0.624 nan 8.290 nan 0.000 0.498 14 D N -0.132 120.242 120.400 -0.044 0.000 2.144 14 D HA 0.251 4.891 4.640 0.000 0.000 0.200 14 D C 2.185 178.455 176.300 -0.050 0.000 0.978 14 D CA 2.447 56.419 54.000 -0.047 0.000 0.833 14 D CB -0.248 40.518 40.800 -0.057 0.000 0.961 14 D HN 1.680 nan 8.370 nan 0.000 0.470 15 A N -1.379 121.402 122.820 -0.064 0.000 3.021 15 A HA -0.270 4.050 4.320 0.000 0.000 0.257 15 A C 1.512 179.052 177.584 -0.074 0.000 1.277 15 A CA 1.012 53.012 52.037 -0.062 0.000 1.012 15 A CB -2.573 16.409 19.000 -0.031 0.000 1.147 15 A HN 0.388 nan 8.150 nan 0.000 0.861 16 I N 0.665 121.179 120.570 -0.093 0.000 2.614 16 I HA -0.186 3.984 4.170 0.000 0.000 0.258 16 I C 2.402 178.445 176.117 -0.124 0.000 1.189 16 I CA 1.895 63.141 61.300 -0.090 0.000 1.462 16 I CB -0.458 37.490 38.000 -0.086 0.000 1.092 16 I HN 0.911 nan 8.210 nan 0.000 0.442 17 C N -0.150 119.017 119.300 -0.222 0.000 2.453 17 C HA 0.087 4.547 4.460 0.000 0.000 0.277 17 C C 2.886 177.805 174.990 -0.118 0.000 1.262 17 C CA 0.404 59.191 59.018 -0.385 0.000 1.718 17 C CB -1.887 25.279 27.740 -0.956 0.000 2.031 17 C HN 0.480 nan 8.230 nan 0.000 0.480 18 A N 0.733 123.534 122.820 -0.031 0.000 2.067 18 A HA -0.041 4.279 4.320 0.000 0.000 0.219 18 A C 2.442 180.066 177.584 0.066 0.000 1.158 18 A CA 1.952 54.054 52.037 0.109 0.000 0.661 18 A CB -0.960 18.089 19.000 0.081 0.000 0.801 18 A HN 0.677 nan 8.150 nan 0.000 0.452 19 S N -0.279 115.430 115.700 0.016 0.000 2.345 19 S HA -0.072 4.399 4.470 0.000 0.000 0.220 19 S C 1.939 176.549 174.600 0.018 0.000 1.031 19 S CA 1.383 59.589 58.200 0.009 0.000 0.996 19 S CB -0.437 62.755 63.200 -0.013 0.000 0.882 19 S HN 0.504 nan 8.310 nan 0.000 0.445 20 L N -0.047 121.183 121.223 0.012 0.000 2.056 20 L HA 0.077 4.418 4.340 0.000 0.000 0.207 20 L C 1.279 178.181 176.870 0.053 0.000 1.078 20 L CA 0.553 55.403 54.840 0.017 0.000 0.749 20 L CB -0.323 41.732 42.059 -0.006 0.000 0.901 20 L HN 0.383 nan 8.230 nan 0.000 0.433 21 c N 1.292 119.969 118.600 0.129 0.000 3.169 21 c HA 0.315 4.885 4.570 0.000 0.000 0.232 21 c C -1.038 173.157 174.090 0.175 0.000 1.316 21 c CA -1.222 55.204 56.329 0.160 0.000 1.545 21 c CB 0.094 42.767 42.510 0.272 0.000 1.785 21 c HN 0.164 nan 8.230 nan 0.000 0.454 22 P HA -0.032 nan 4.420 nan 0.000 0.234 22 P C 0.618 177.936 177.300 0.031 0.000 1.167 22 P CA 1.297 64.442 63.100 0.074 0.000 0.763 22 P CB 0.265 31.993 31.700 0.046 0.000 0.835 23 D N -0.700 119.700 120.400 -0.000 0.000 2.354 23 D HA 0.027 4.668 4.640 0.000 0.000 0.209 23 D C 1.661 177.903 176.300 -0.098 0.000 1.015 23 D CA 0.474 54.454 54.000 -0.034 0.000 0.867 23 D CB 0.684 41.468 40.800 -0.027 0.000 0.933 23 D HN 0.144 nan 8.370 nan 0.000 0.520 24 V N -0.246 119.558 119.914 -0.182 0.000 3.151 24 V HA 0.132 4.252 4.120 0.000 0.000 0.241 24 V C 0.187 175.927 176.094 -0.590 0.000 1.173 24 V CA 0.462 62.485 62.300 -0.462 0.000 1.154 24 V CB 0.332 31.695 31.823 -0.767 0.000 0.898 24 V HN -0.098 nan 8.190 nan 0.000 0.473 25 F N 1.223 121.170 119.950 -0.004 0.000 2.492 25 F HA 0.681 5.209 4.527 0.000 0.000 0.327 25 F C 0.190 175.988 175.800 -0.003 0.000 1.079 25 F CA -0.998 57.000 58.000 -0.004 0.000 0.967 25 F CB 1.379 40.373 39.000 -0.010 0.000 1.169 25 F HN 0.160 nan 8.300 nan 0.000 0.472 26 E N 1.568 121.881 120.200 0.189 0.000 2.413 26 E HA 0.558 4.908 4.350 0.000 0.000 0.277 26 E C -1.611 175.042 176.600 0.087 0.000 0.958 26 E CA -1.209 55.253 56.400 0.104 0.000 0.779 26 E CB 1.896 31.631 29.700 0.059 0.000 1.278 26 E HN 0.286 nan 8.360 nan 0.000 0.456 27 M N 3.042 122.675 119.600 0.056 0.000 2.188 27 M HA 0.274 4.754 4.480 0.000 0.000 0.357 27 M C -0.321 175.999 176.300 0.032 0.000 1.204 27 M CA -0.627 54.696 55.300 0.039 0.000 1.095 27 M CB 0.369 32.984 32.600 0.025 0.000 1.604 27 M HN 0.678 nan 8.290 nan 0.000 0.464 28 N N 1.114 119.832 118.700 0.030 0.000 2.448 28 N HA 0.227 4.967 4.740 0.000 0.000 0.274 28 N C 0.126 175.646 175.510 0.017 0.000 1.239 28 N CA -0.566 52.498 53.050 0.024 0.000 0.982 28 N CB 0.576 39.079 38.487 0.026 0.000 1.199 28 N HN 0.420 nan 8.380 nan 0.000 0.576 29 D N -0.872 119.537 120.400 0.015 0.000 2.350 29 D HA -0.092 4.548 4.640 0.000 0.000 0.216 29 D C 0.075 176.381 176.300 0.009 0.000 0.968 29 D CA 1.073 55.079 54.000 0.011 0.000 0.894 29 D CB 0.041 40.847 40.800 0.010 0.000 0.909 29 D HN 0.576 nan 8.370 nan 0.000 0.520 30 E N -0.550 119.656 120.200 0.011 0.000 2.465 30 E HA 0.229 4.580 4.350 0.000 0.000 0.191 30 E C 1.248 177.852 176.600 0.007 0.000 1.053 30 E CA 0.080 56.485 56.400 0.009 0.000 0.869 30 E CB 0.222 29.928 29.700 0.010 0.000 0.977 30 E HN 0.187 nan 8.360 nan 0.000 0.483 31 G N 1.010 109.815 108.800 0.008 0.000 2.179 31 G HA2 -0.358 3.602 3.960 0.000 0.000 0.257 31 G HA3 -0.358 3.602 3.960 0.000 0.000 0.257 31 G C 0.084 174.986 174.900 0.004 0.000 1.010 31 G CA 0.642 45.745 45.100 0.005 0.000 0.736 31 G HN 0.254 nan 8.290 nan 0.000 0.513 32 K N -0.288 120.117 120.400 0.009 0.000 2.295 32 K HA 0.789 5.109 4.320 0.000 0.000 0.239 32 K C 0.617 177.228 176.600 0.020 0.000 0.991 32 K CA -0.383 55.909 56.287 0.008 0.000 0.845 32 K CB 1.840 34.346 32.500 0.009 0.000 1.197 32 K HN 0.461 nan 8.250 nan 0.000 0.441 33 A N 1.259 124.088 122.820 0.016 0.000 2.406 33 A HA 0.149 4.469 4.320 0.000 0.000 0.243 33 A C -0.459 177.179 177.584 0.090 0.000 1.082 33 A CA 0.291 52.356 52.037 0.047 0.000 0.786 33 A CB 0.402 19.399 19.000 -0.004 0.000 1.029 33 A HN 0.705 nan 8.150 nan 0.000 0.495 34 Q N 0.809 120.700 119.800 0.151 0.000 2.364 34 Q HA 0.349 4.689 4.340 0.000 0.000 0.257 34 Q C -3.061 173.027 176.000 0.148 0.000 0.956 34 Q CA -1.643 54.238 55.803 0.130 0.000 0.924 34 Q CB 2.627 31.410 28.738 0.075 0.000 1.413 34 Q HN 0.537 nan 8.270 nan 0.000 0.418 35 P HA 0.036 nan 4.420 nan 0.000 0.271 35 P C -0.634 176.647 177.300 -0.031 0.000 1.226 35 P CA 0.106 63.194 63.100 -0.022 0.000 0.765 35 P CB 0.671 32.350 31.700 -0.035 0.000 0.835 36 K N 1.703 122.064 120.400 -0.065 0.000 2.444 36 K HA 0.230 4.550 4.320 0.000 0.000 0.193 36 K C 0.051 176.624 176.600 -0.044 0.000 1.024 36 K CA -0.084 56.181 56.287 -0.036 0.000 1.077 36 K CB 0.213 32.697 32.500 -0.027 0.000 0.833 36 K HN 0.163 nan 8.250 nan 0.000 0.517 37 V N 1.571 121.445 119.914 -0.068 0.000 2.925 37 V HA 0.116 4.236 4.120 0.000 0.000 0.311 37 V C -0.347 175.728 176.094 -0.031 0.000 1.104 37 V CA -0.735 61.536 62.300 -0.047 0.000 0.954 37 V CB 2.099 33.886 31.823 -0.061 0.000 1.022 37 V HN 0.087 nan 8.190 nan 0.000 0.427 38 E N 1.740 121.935 120.200 -0.008 0.000 2.472 38 E HA 0.299 4.650 4.350 0.000 0.000 0.196 38 E C -0.442 176.171 176.600 0.021 0.000 1.033 38 E CA 0.492 56.895 56.400 0.006 0.000 0.886 38 E CB 0.775 30.480 29.700 0.008 0.000 0.944 38 E HN 0.408 nan 8.360 nan 0.000 0.492 39 V N 0.997 120.926 119.914 0.026 0.000 2.891 39 V HA 0.350 4.471 4.120 0.000 0.000 0.304 39 V C -0.994 175.147 176.094 0.079 0.000 1.171 39 V CA -0.710 61.623 62.300 0.054 0.000 0.943 39 V CB 2.356 34.197 31.823 0.031 0.000 1.037 39 V HN -0.018 nan 8.190 nan 0.000 0.427 40 I N 2.682 123.349 120.570 0.161 0.000 2.389 40 I HA 0.463 4.633 4.170 0.000 0.000 0.288 40 I C 0.621 176.927 176.117 0.315 0.000 0.999 40 I CA -0.170 61.264 61.300 0.222 0.000 1.129 40 I CB 2.230 40.391 38.000 0.268 0.000 1.288 40 I HN 0.784 nan 8.210 nan 0.000 0.444 41 E N 3.359 123.686 120.200 0.212 0.000 2.306 41 E HA 0.016 4.367 4.350 0.000 0.000 0.201 41 E C 0.468 177.215 176.600 0.244 0.000 0.874 41 E CA 0.145 56.644 56.400 0.164 0.000 0.972 41 E CB 0.365 30.102 29.700 0.061 0.000 0.957 41 E HN 0.557 nan 8.360 nan 0.000 0.492 42 D N 0.976 121.489 120.400 0.188 0.000 2.488 42 D HA -0.068 4.572 4.640 0.000 0.000 0.238 42 D C 0.218 176.652 176.300 0.223 0.000 1.138 42 D CA 0.465 54.561 54.000 0.161 0.000 0.873 42 D CB 0.972 41.830 40.800 0.097 0.000 1.183 42 D HN 0.227 nan 8.370 nan 0.000 0.458 43 E N 2.173 122.491 120.200 0.197 0.000 2.371 43 E HA -0.102 4.248 4.350 0.000 0.000 0.194 43 E C 1.206 177.872 176.600 0.110 0.000 1.012 43 E CA 0.265 56.780 56.400 0.191 0.000 0.860 43 E CB 0.362 30.177 29.700 0.192 0.000 0.811 43 E HN 0.495 nan 8.360 nan 0.000 0.502 44 E N 0.928 121.172 120.200 0.073 0.000 2.072 44 E HA -0.073 4.277 4.350 0.000 0.000 0.190 44 E C 1.856 178.455 176.600 -0.002 0.000 0.982 44 E CA 0.668 57.084 56.400 0.028 0.000 0.803 44 E CB 0.120 29.835 29.700 0.025 0.000 0.755 44 E HN 0.151 nan 8.360 nan 0.000 0.453 45 L N -0.172 121.061 121.223 0.015 0.000 2.141 45 L HA -0.150 4.190 4.340 0.000 0.000 0.209 45 L C 2.240 179.073 176.870 -0.061 0.000 1.094 45 L CA 0.940 55.771 54.840 -0.016 0.000 0.763 45 L CB -0.417 41.645 42.059 0.004 0.000 0.908 45 L HN 0.302 nan 8.230 nan 0.000 0.437 46 Y N 1.403 121.588 120.300 -0.192 0.000 2.181 46 Y HA -0.259 4.291 4.550 0.000 0.000 0.288 46 Y C 2.485 178.192 175.900 -0.321 0.000 1.146 46 Y CA 1.533 59.385 58.100 -0.413 0.000 1.164 46 Y CB -0.370 37.575 38.460 -0.857 0.000 0.982 46 Y HN 0.207 nan 8.280 nan 0.000 0.515 47 N N -0.031 118.422 118.700 -0.411 0.000 2.120 47 N HA -0.196 4.544 4.740 0.000 0.000 0.188 47 N C 2.127 177.465 175.510 -0.287 0.000 1.024 47 N CA 1.938 54.752 53.050 -0.394 0.000 0.852 47 N CB -0.925 37.462 38.487 -0.166 0.000 1.003 47 N HN 0.655 nan 8.380 nan 0.000 0.424 48 c N 0.126 118.624 118.600 -0.170 0.000 2.468 48 c HA 0.377 4.947 4.570 0.000 0.000 0.277 48 c C 2.677 176.737 174.090 -0.050 0.000 1.400 48 c CA 0.172 56.448 56.329 -0.089 0.000 1.770 48 c CB -1.069 41.423 42.510 -0.029 0.000 1.905 48 c HN 0.306 nan 8.230 nan 0.000 0.519 49 A N 1.139 123.900 122.820 -0.098 0.000 1.969 49 A HA -0.097 4.223 4.320 0.000 0.000 0.218 49 A C 2.397 179.943 177.584 -0.062 0.000 1.169 49 A CA 1.764 53.821 52.037 0.033 0.000 0.635 49 A CB -0.602 18.344 19.000 -0.089 0.000 0.810 49 A HN 0.730 nan 8.150 nan 0.000 0.445 50 K N -0.644 119.570 120.400 -0.310 0.000 2.305 50 K HA -0.058 4.263 4.320 0.000 0.000 0.199 50 K C 1.785 178.274 176.600 -0.186 0.000 1.047 50 K CA 1.064 57.160 56.287 -0.319 0.000 0.976 50 K CB 0.037 32.186 32.500 -0.585 0.000 0.765 50 K HN 0.388 nan 8.250 nan 0.000 0.474 51 E N 0.460 120.567 120.200 -0.154 0.000 2.046 51 E HA -0.051 4.300 4.350 0.000 0.000 0.190 51 E C 1.610 178.162 176.600 -0.080 0.000 0.982 51 E CA 1.375 57.714 56.400 -0.102 0.000 0.800 51 E CB -0.065 29.586 29.700 -0.081 0.000 0.756 51 E HN 0.359 nan 8.360 nan 0.000 0.449 52 A N 0.650 123.434 122.820 -0.061 0.000 1.898 52 A HA -0.122 4.198 4.320 0.000 0.000 0.216 52 A C 2.282 179.777 177.584 -0.148 0.000 1.181 52 A CA 1.578 53.543 52.037 -0.120 0.000 0.620 52 A CB -0.637 18.258 19.000 -0.174 0.000 0.819 52 A HN 0.447 nan 8.150 nan 0.000 0.442 53 M N -0.566 118.977 119.600 -0.095 0.000 2.202 53 M HA -0.192 4.288 4.480 0.000 0.000 0.262 53 M C 1.899 178.154 176.300 -0.074 0.000 1.063 53 M CA 2.296 57.550 55.300 -0.077 0.000 1.097 53 M CB -0.132 32.449 32.600 -0.032 0.000 1.382 53 M HN 0.606 nan 8.290 nan 0.000 0.413 54 E N -0.603 119.552 120.200 -0.075 0.000 2.371 54 E HA -0.032 4.318 4.350 0.000 0.000 0.194 54 E C 1.524 178.086 176.600 -0.063 0.000 1.012 54 E CA 0.725 57.088 56.400 -0.061 0.000 0.860 54 E CB 0.149 29.814 29.700 -0.059 0.000 0.811 54 E HN 0.627 nan 8.360 nan 0.000 0.502 55 A N 0.366 123.139 122.820 -0.079 0.000 2.095 55 A HA 0.043 4.364 4.320 0.000 0.000 0.212 55 A C 1.177 178.710 177.584 -0.086 0.000 1.162 55 A CA -0.010 51.981 52.037 -0.077 0.000 0.753 55 A CB -0.382 18.570 19.000 -0.081 0.000 0.840 55 A HN 0.413 nan 8.150 nan 0.000 0.468 56 C N 2.890 122.125 119.300 -0.108 0.000 2.592 56 C HA 0.209 4.669 4.460 0.000 0.000 0.408 56 C C -0.148 174.797 174.990 -0.074 0.000 1.436 56 C CA -0.683 58.269 59.018 -0.111 0.000 1.595 56 C CB 0.060 27.721 27.740 -0.132 0.000 2.487 56 C HN 0.499 nan 8.230 nan 0.000 0.610 57 P HA -0.061 nan 4.420 nan 0.000 0.230 57 P C 0.720 177.997 177.300 -0.039 0.000 1.158 57 P CA 1.634 64.706 63.100 -0.047 0.000 0.769 57 P CB -0.157 31.517 31.700 -0.043 0.000 0.807 58 V N -5.656 114.232 119.914 -0.043 0.000 3.253 58 V HA 0.322 4.442 4.120 0.000 0.000 0.320 58 V C 0.377 176.453 176.094 -0.030 0.000 1.442 58 V CA -0.330 61.951 62.300 -0.032 0.000 1.097 58 V CB -0.943 30.862 31.823 -0.029 0.000 1.008 58 V HN -0.053 nan 8.190 nan 0.000 0.463 59 S N 1.012 116.690 115.700 -0.037 0.000 3.524 59 S HA -0.219 4.252 4.470 0.000 0.000 0.377 59 S C 1.192 175.777 174.600 -0.025 0.000 0.949 59 S CA 0.864 59.045 58.200 -0.031 0.000 1.264 59 S CB -1.531 61.657 63.200 -0.019 0.000 0.918 59 S HN 1.545 nan 8.310 nan 0.000 0.517 60 A N -0.243 122.555 122.820 -0.037 0.000 2.195 60 A HA 0.449 4.769 4.320 0.000 0.000 0.210 60 A C 0.656 178.235 177.584 -0.009 0.000 1.165 60 A CA 0.252 52.276 52.037 -0.023 0.000 0.806 60 A CB 0.162 19.143 19.000 -0.032 0.000 0.847 60 A HN 0.667 nan 8.150 nan 0.000 0.482 61 I N 1.367 121.923 120.570 -0.022 0.000 2.385 61 I HA 0.378 4.548 4.170 0.000 0.000 0.294 61 I C 0.101 176.244 176.117 0.043 0.000 0.988 61 I CA -0.210 61.100 61.300 0.017 0.000 1.265 61 I CB 1.960 39.944 38.000 -0.028 0.000 1.388 61 I HN 0.220 nan 8.210 nan 0.000 0.480 62 T N 3.849 118.451 114.554 0.080 0.000 2.909 62 T HA 0.740 5.090 4.350 0.000 0.000 0.299 62 T C -0.738 174.029 174.700 0.112 0.000 1.073 62 T CA -0.727 61.421 62.100 0.080 0.000 0.999 62 T CB 1.794 70.703 68.868 0.068 0.000 1.098 62 T HN 0.339 nan 8.240 nan 0.000 0.477 63 I N 1.594 122.237 120.570 0.122 0.000 2.466 63 I HA 0.494 4.664 4.170 0.000 0.000 0.289 63 I C -0.155 176.086 176.117 0.206 0.000 1.026 63 I CA -0.754 60.649 61.300 0.172 0.000 1.078 63 I CB 2.069 40.174 38.000 0.174 0.000 1.249 63 I HN 0.781 nan 8.210 nan 0.000 0.429 64 E N 6.939 127.268 120.200 0.215 0.000 2.207 64 E HA 0.493 4.843 4.350 0.000 0.000 0.270 64 E C -1.269 175.468 176.600 0.229 0.000 0.927 64 E CA -0.525 55.987 56.400 0.186 0.000 0.799 64 E CB 2.101 31.868 29.700 0.112 0.000 1.172 64 E HN 0.745 nan 8.360 nan 0.000 0.404 65 E N 1.695 121.979 120.200 0.141 0.000 2.336 65 E HA 0.787 5.137 4.350 0.000 0.000 0.267 65 E C -1.433 175.112 176.600 -0.092 0.000 0.906 65 E CA -1.146 55.233 56.400 -0.035 0.000 0.781 65 E CB 1.926 31.537 29.700 -0.149 0.000 1.261 65 E HN 0.454 nan 8.360 nan 0.000 0.436 66 A N 0.000 122.709 122.820 -0.184 0.000 2.254 66 A HA 0.000 4.320 4.320 0.000 0.000 0.244 66 A CA 0.000 51.955 52.037 -0.136 0.000 0.836 66 A CB 0.000 18.941 19.000 -0.099 0.000 0.831 66 A HN 0.000 nan 8.150 nan 0.000 0.486