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 2d1p_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLHTLHRSPW LTDFAALLRL LSEGDELLLL QDGVTAAVDG NRYLESLRNA DATA SEQUENCE PIKVYALNED LIARGLTGQI SNDIILIDYT DFVRLTVKHP SQMAW 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 0.000 176.148 176.300 -0.253 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.061 0.000 1.302 2 L N 5.925 126.907 121.223 -0.403 0.000 2.260 2 L HA 0.503 4.843 4.340 -0.000 0.000 0.289 2 L C -0.999 175.705 176.870 -0.277 0.000 1.057 2 L CA 0.253 54.811 54.840 -0.470 0.000 0.811 2 L CB 0.588 42.444 42.059 -0.338 0.000 1.184 2 L HN 0.571 nan 8.230 nan 0.000 0.429 3 H N 3.596 122.627 119.070 -0.065 0.000 2.473 3 H HA 0.403 4.959 4.556 -0.000 0.000 0.327 3 H C -0.634 174.740 175.328 0.075 0.000 1.105 3 H CA -0.555 55.535 56.048 0.070 0.000 1.280 3 H CB 1.420 31.252 29.762 0.117 0.000 1.450 3 H HN 0.553 nan 8.280 nan 0.000 0.492 4 T N 3.798 118.492 114.554 0.233 0.000 2.824 4 T HA 0.273 4.623 4.350 -0.000 0.000 0.282 4 T C -0.653 174.218 174.700 0.285 0.000 0.993 4 T CA -0.657 61.547 62.100 0.174 0.000 0.967 4 T CB 1.231 70.180 68.868 0.135 0.000 0.960 4 T HN 0.221 nan 8.240 nan 0.000 0.441 5 L N 4.784 126.127 121.223 0.200 0.000 2.377 5 L HA 0.446 4.786 4.340 -0.000 0.000 0.270 5 L C 0.823 177.793 176.870 0.167 0.000 0.991 5 L CA -0.350 54.612 54.840 0.203 0.000 0.851 5 L CB 0.725 42.837 42.059 0.090 0.000 1.218 5 L HN 0.814 nan 8.230 nan 0.000 0.420 6 H N 3.248 122.385 119.070 0.113 0.000 2.622 6 H HA 0.364 4.920 4.556 -0.000 0.000 0.269 6 H C -0.151 175.226 175.328 0.083 0.000 0.977 6 H CA -0.366 55.734 56.048 0.087 0.000 1.179 6 H CB 0.406 30.226 29.762 0.097 0.000 1.458 6 H HN 0.495 nan 8.280 nan 0.000 0.531 7 R N 0.782 121.033 120.500 -0.415 0.000 2.758 7 R HA 0.286 4.626 4.340 -0.000 0.000 0.265 7 R C -0.102 176.136 176.300 -0.103 0.000 1.016 7 R CA -0.742 55.173 56.100 -0.308 0.000 1.040 7 R CB 1.568 31.661 30.300 -0.346 0.000 1.152 7 R HN 0.084 nan 8.270 nan 0.000 0.503 8 S N 1.994 117.671 115.700 -0.039 0.000 2.537 8 S HA 0.052 4.522 4.470 -0.000 0.000 0.286 8 S C -1.300 173.264 174.600 -0.060 0.000 1.299 8 S CA -1.314 56.910 58.200 0.040 0.000 1.067 8 S CB 0.621 63.900 63.200 0.133 0.000 0.864 8 S HN 0.428 nan 8.310 nan 0.000 0.494 9 P HA -0.106 nan 4.420 nan 0.000 0.219 9 P C 1.193 177.955 177.300 -0.897 0.000 1.146 9 P CA 1.252 63.875 63.100 -0.794 0.000 0.808 9 P CB -0.117 30.613 31.700 -1.618 0.000 0.779 10 W N -0.170 120.840 121.300 -0.484 0.000 2.465 10 W HA 0.064 4.724 4.660 0.000 0.000 0.268 10 W C 1.434 177.899 176.519 -0.090 0.000 1.242 10 W CA 0.591 57.825 57.345 -0.185 0.000 1.248 10 W CB -0.266 29.158 29.460 -0.060 0.000 1.118 10 W HN -0.030 nan 8.180 nan 0.000 0.587 11 L N -0.030 121.242 121.223 0.082 0.000 2.965 11 L HA 0.222 4.562 4.340 -0.000 0.000 0.254 11 L C 0.034 176.917 176.870 0.022 0.000 1.220 11 L CA 0.310 55.187 54.840 0.061 0.000 1.023 11 L CB -0.031 42.063 42.059 0.057 0.000 1.355 11 L HN -0.380 nan 8.230 nan 0.000 0.545 12 T N -1.212 113.333 114.554 -0.015 0.000 2.887 12 T HA 0.157 4.507 4.350 -0.000 0.000 0.288 12 T C -0.348 174.356 174.700 0.007 0.000 1.021 12 T CA -0.443 61.655 62.100 -0.003 0.000 1.000 12 T CB 2.471 71.320 68.868 -0.031 0.000 1.034 12 T HN -0.089 nan 8.240 nan 0.000 0.467 13 D N 1.982 122.379 120.400 -0.006 0.000 2.545 13 D HA 0.070 4.710 4.640 -0.000 0.000 0.227 13 D C 0.645 176.862 176.300 -0.138 0.000 1.150 13 D CA -0.345 53.644 54.000 -0.019 0.000 1.046 13 D CB -0.290 40.521 40.800 0.019 0.000 1.098 13 D HN 0.386 nan 8.370 nan 0.000 0.502 14 F N 2.401 122.219 119.950 -0.219 0.000 2.126 14 F HA -0.208 4.319 4.527 0.000 0.000 0.299 14 F C 2.292 177.955 175.800 -0.229 0.000 1.096 14 F CA 1.520 59.363 58.000 -0.261 0.000 1.255 14 F CB -0.083 38.842 39.000 -0.126 0.000 0.997 14 F HN 0.430 nan 8.300 nan 0.000 0.479 15 A N -0.137 122.673 122.820 -0.018 0.000 1.908 15 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 15 A C 2.410 179.897 177.584 -0.161 0.000 1.181 15 A CA 1.900 53.898 52.037 -0.065 0.000 0.627 15 A CB -1.484 17.511 19.000 -0.008 0.000 0.818 15 A HN 0.401 nan 8.150 nan 0.000 0.445 16 A N -0.446 122.270 122.820 -0.174 0.000 1.933 16 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 16 A C 2.221 179.604 177.584 -0.334 0.000 1.175 16 A CA 1.519 53.467 52.037 -0.147 0.000 0.628 16 A CB -0.595 18.391 19.000 -0.024 0.000 0.814 16 A HN 0.682 nan 8.150 nan 0.000 0.444 17 L N -0.546 120.201 121.223 -0.793 0.000 2.027 17 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 17 L C 2.369 178.874 176.870 -0.610 0.000 1.074 17 L CA 1.391 55.574 54.840 -1.095 0.000 0.745 17 L CB -0.251 40.866 42.059 -1.570 0.000 0.898 17 L HN 0.410 nan 8.230 nan 0.000 0.433 18 L N -0.373 120.510 121.223 -0.565 0.000 2.042 18 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 18 L C 2.772 179.513 176.870 -0.214 0.000 1.076 18 L CA 1.271 55.887 54.840 -0.373 0.000 0.749 18 L CB -0.588 41.310 42.059 -0.269 0.000 0.893 18 L HN 0.248 nan 8.230 nan 0.000 0.432 19 R N -0.394 120.016 120.500 -0.151 0.000 2.249 19 R HA -0.146 4.194 4.340 -0.000 0.000 0.230 19 R C 1.771 178.059 176.300 -0.019 0.000 1.121 19 R CA 0.912 56.974 56.100 -0.063 0.000 0.997 19 R CB -0.164 30.121 30.300 -0.025 0.000 0.867 19 R HN 0.236 nan 8.270 nan 0.000 0.465 20 L N 0.254 121.472 121.223 -0.009 0.000 2.585 20 L HA 0.138 4.478 4.340 -0.000 0.000 0.226 20 L C 0.268 177.148 176.870 0.015 0.000 1.113 20 L CA 0.471 55.370 54.840 0.098 0.000 0.876 20 L CB 0.239 42.490 42.059 0.320 0.000 1.072 20 L HN 0.007 nan 8.230 nan 0.000 0.468 21 L N 0.032 121.153 121.223 -0.171 0.000 2.360 21 L HA 0.270 4.610 4.340 -0.000 0.000 0.276 21 L C 0.421 177.252 176.870 -0.065 0.000 1.121 21 L CA -0.118 54.576 54.840 -0.245 0.000 0.845 21 L CB 0.629 42.510 42.059 -0.297 0.000 1.143 21 L HN 0.191 nan 8.230 nan 0.000 0.452 22 S N 1.453 117.159 115.700 0.010 0.000 2.568 22 S HA 0.313 4.783 4.470 -0.000 0.000 0.293 22 S C -0.564 174.064 174.600 0.046 0.000 1.089 22 S CA -1.024 57.198 58.200 0.037 0.000 0.945 22 S CB 1.973 65.215 63.200 0.070 0.000 1.077 22 S HN 0.657 nan 8.310 nan 0.000 0.485 23 E N 0.431 120.652 120.200 0.035 0.000 2.608 23 E HA 0.271 4.620 4.350 -0.000 0.000 0.259 23 E C 1.325 177.966 176.600 0.068 0.000 0.951 23 E CA 1.332 57.756 56.400 0.040 0.000 0.945 23 E CB -0.413 29.305 29.700 0.030 0.000 0.916 23 E HN 1.342 nan 8.360 nan 0.000 0.477 24 G N 3.905 112.754 108.800 0.081 0.000 2.234 24 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.235 24 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.235 24 G C 0.035 175.050 174.900 0.191 0.000 0.997 24 G CA 0.180 45.350 45.100 0.116 0.000 0.623 24 G HN 0.648 nan 8.290 nan 0.000 0.514 25 D N 1.186 121.691 120.400 0.176 0.000 2.377 25 D HA 0.591 5.231 4.640 -0.000 0.000 0.245 25 D C 0.615 177.030 176.300 0.192 0.000 1.196 25 D CA 0.276 54.408 54.000 0.220 0.000 0.962 25 D CB 0.599 41.540 40.800 0.235 0.000 1.127 25 D HN 0.540 nan 8.370 nan 0.000 0.471 26 E N -0.157 120.123 120.200 0.133 0.000 2.314 26 E HA 0.441 4.791 4.350 -0.000 0.000 0.272 26 E C -1.168 175.512 176.600 0.134 0.000 0.884 26 E CA -0.915 55.584 56.400 0.164 0.000 0.753 26 E CB 2.590 32.446 29.700 0.261 0.000 1.213 26 E HN 0.076 nan 8.360 nan 0.000 0.432 27 L N 3.294 124.618 121.223 0.169 0.000 2.325 27 L HA 0.458 4.798 4.340 -0.000 0.000 0.281 27 L C -1.727 175.235 176.870 0.153 0.000 1.004 27 L CA -0.801 54.117 54.840 0.131 0.000 0.823 27 L CB 1.301 43.386 42.059 0.044 0.000 1.236 27 L HN 0.460 nan 8.230 nan 0.000 0.415 28 L N 6.045 127.306 121.223 0.063 0.000 2.296 28 L HA 0.583 4.923 4.340 -0.000 0.000 0.286 28 L C -1.332 175.510 176.870 -0.047 0.000 1.023 28 L CA -0.211 54.614 54.840 -0.025 0.000 0.812 28 L CB 1.315 43.217 42.059 -0.261 0.000 1.223 28 L HN 0.590 nan 8.230 nan 0.000 0.421 29 L N 6.790 127.995 121.223 -0.030 0.000 2.276 29 L HA 0.596 4.936 4.340 -0.000 0.000 0.286 29 L C -0.244 176.585 176.870 -0.068 0.000 1.061 29 L CA -0.486 54.343 54.840 -0.018 0.000 0.807 29 L CB 1.106 43.169 42.059 0.007 0.000 1.177 29 L HN 0.696 nan 8.230 nan 0.000 0.429 30 L N 0.583 121.784 121.223 -0.036 0.000 2.403 30 L HA 0.605 4.945 4.340 -0.000 0.000 0.253 30 L C -0.325 176.577 176.870 0.054 0.000 1.045 30 L CA -0.749 54.068 54.840 -0.038 0.000 0.845 30 L CB 1.871 43.870 42.059 -0.100 0.000 1.447 30 L HN 0.740 nan 8.230 nan 0.000 0.411 31 Q N -0.313 119.527 119.800 0.067 0.000 1.520 31 Q HA -0.259 4.081 4.340 -0.000 0.000 0.380 31 Q C 0.204 176.247 176.000 0.072 0.000 0.930 31 Q CA 1.708 57.572 55.803 0.101 0.000 0.725 31 Q CB -1.033 27.811 28.738 0.177 0.000 4.230 31 Q HN 0.943 nan 8.270 nan 0.000 0.635 32 D N -0.139 120.304 120.400 0.072 0.000 2.350 32 D HA 0.006 4.645 4.640 -0.000 0.000 0.216 32 D C 1.635 177.957 176.300 0.037 0.000 0.968 32 D CA 1.187 55.214 54.000 0.045 0.000 0.894 32 D CB -0.615 40.203 40.800 0.030 0.000 0.909 32 D HN 0.547 nan 8.370 nan 0.000 0.520 33 G N 0.842 109.662 108.800 0.033 0.000 2.443 33 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.219 33 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.219 33 G C 1.751 176.668 174.900 0.028 0.000 1.131 33 G CA 0.884 45.998 45.100 0.023 0.000 0.775 33 G HN 0.375 nan 8.290 nan 0.000 0.547 34 V N 0.254 120.185 119.914 0.028 0.000 3.026 34 V HA -0.121 3.999 4.120 -0.000 0.000 0.265 34 V C 2.636 178.757 176.094 0.046 0.000 1.121 34 V CA 2.215 64.530 62.300 0.025 0.000 1.142 34 V CB -1.554 30.278 31.823 0.014 0.000 0.730 34 V HN 0.412 nan 8.190 nan 0.000 0.503 35 T N -1.542 113.056 114.554 0.073 0.000 2.962 35 T HA 0.101 4.451 4.350 -0.000 0.000 0.270 35 T C 1.817 176.609 174.700 0.153 0.000 1.088 35 T CA 1.218 63.395 62.100 0.128 0.000 1.127 35 T CB -0.434 68.552 68.868 0.197 0.000 0.883 35 T HN 0.829 nan 8.240 nan 0.000 0.493 36 A N 0.916 123.775 122.820 0.065 0.000 2.209 36 A HA 0.633 4.953 4.320 -0.000 0.000 0.212 36 A C 2.353 179.954 177.584 0.027 0.000 1.158 36 A CA 0.808 52.842 52.037 -0.006 0.000 0.742 36 A CB -0.729 18.224 19.000 -0.079 0.000 0.790 36 A HN 0.683 nan 8.150 nan 0.000 0.472 37 A N -0.677 122.167 122.820 0.040 0.000 2.308 37 A HA 0.456 4.776 4.320 -0.000 0.000 0.217 37 A C 0.603 178.206 177.584 0.033 0.000 1.216 37 A CA -0.018 52.035 52.037 0.027 0.000 0.864 37 A CB -0.116 18.894 19.000 0.017 0.000 0.902 37 A HN 0.181 nan 8.150 nan 0.000 0.499 38 V N 2.095 122.043 119.914 0.057 0.000 2.521 38 V HA 0.027 4.147 4.120 -0.000 0.000 0.286 38 V C 0.215 176.338 176.094 0.048 0.000 1.034 38 V CA -0.619 61.714 62.300 0.055 0.000 1.045 38 V CB 0.652 32.522 31.823 0.078 0.000 0.974 38 V HN 0.399 nan 8.190 nan 0.000 0.480 39 D N 3.998 124.415 120.400 0.029 0.000 2.520 39 D HA 0.148 4.788 4.640 -0.000 0.000 0.243 39 D C 1.195 177.510 176.300 0.025 0.000 1.160 39 D CA 1.772 55.783 54.000 0.019 0.000 0.877 39 D CB 0.927 41.734 40.800 0.011 0.000 1.150 39 D HN 0.985 nan 8.370 nan 0.000 0.494 40 G N 3.381 112.193 108.800 0.020 0.000 2.176 40 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 40 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 40 G C 0.475 175.400 174.900 0.041 0.000 0.979 40 G CA 0.314 45.426 45.100 0.020 0.000 0.641 40 G HN 0.775 nan 8.290 nan 0.000 0.530 41 N N 0.385 119.128 118.700 0.073 0.000 2.482 41 N HA 0.247 4.987 4.740 -0.000 0.000 0.260 41 N C 1.521 177.053 175.510 0.036 0.000 1.236 41 N CA 0.304 53.440 53.050 0.144 0.000 0.938 41 N CB 0.455 39.105 38.487 0.271 0.000 1.128 41 N HN 0.558 nan 8.380 nan 0.000 0.448 42 R N 0.414 120.917 120.500 0.005 0.000 2.328 42 R HA -0.074 4.266 4.340 -0.000 0.000 0.207 42 R C 0.374 176.370 176.300 -0.506 0.000 1.056 42 R CA 1.172 57.132 56.100 -0.234 0.000 1.016 42 R CB -0.519 29.617 30.300 -0.273 0.000 0.872 42 R HN 0.614 nan 8.270 nan 0.000 0.471 43 Y N -0.532 119.525 120.300 -0.404 0.000 2.478 43 Y HA 0.157 4.707 4.550 -0.000 0.000 0.261 43 Y C 1.672 177.397 175.900 -0.291 0.000 1.127 43 Y CA -0.283 57.485 58.100 -0.553 0.000 1.288 43 Y CB 0.258 38.111 38.460 -1.012 0.000 1.084 43 Y HN 0.024 nan 8.280 nan 0.000 0.530 44 L N 0.623 121.807 121.223 -0.065 0.000 2.042 44 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 44 L C 2.224 179.081 176.870 -0.021 0.000 1.076 44 L CA 1.930 56.758 54.840 -0.021 0.000 0.749 44 L CB -0.458 41.594 42.059 -0.012 0.000 0.893 44 L HN 0.082 nan 8.230 nan 0.000 0.432 45 E N -0.458 119.712 120.200 -0.050 0.000 2.051 45 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 45 E C 2.400 178.987 176.600 -0.021 0.000 0.991 45 E CA 1.523 57.898 56.400 -0.041 0.000 0.799 45 E CB -0.349 29.315 29.700 -0.061 0.000 0.748 45 E HN 0.705 nan 8.360 nan 0.000 0.449 46 S N -0.093 115.599 115.700 -0.013 0.000 2.383 46 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 46 S C 2.124 176.763 174.600 0.066 0.000 1.030 46 S CA 1.222 59.447 58.200 0.041 0.000 1.002 46 S CB -0.610 62.661 63.200 0.119 0.000 0.829 46 S HN 0.290 nan 8.310 nan 0.000 0.467 47 L N 0.767 122.046 121.223 0.093 0.000 2.056 47 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 47 L C 3.174 180.048 176.870 0.007 0.000 1.078 47 L CA 1.524 56.403 54.840 0.064 0.000 0.749 47 L CB -0.453 41.658 42.059 0.086 0.000 0.901 47 L HN 0.320 nan 8.230 nan 0.000 0.433 48 R N 0.289 120.788 120.500 -0.001 0.000 2.115 48 R HA -0.113 4.227 4.340 -0.000 0.000 0.230 48 R C 1.670 177.959 176.300 -0.019 0.000 1.111 48 R CA 1.221 57.312 56.100 -0.016 0.000 0.976 48 R CB 0.014 30.303 30.300 -0.019 0.000 0.870 48 R HN 0.400 nan 8.270 nan 0.000 0.445 49 N N 0.263 118.954 118.700 -0.015 0.000 2.461 49 N HA 0.016 4.756 4.740 -0.000 0.000 0.188 49 N C -0.308 175.188 175.510 -0.023 0.000 1.134 49 N CA 0.528 53.567 53.050 -0.019 0.000 0.878 49 N CB 0.491 38.967 38.487 -0.019 0.000 0.972 49 N HN 0.166 nan 8.380 nan 0.000 0.456 50 A N 1.508 124.312 122.820 -0.027 0.000 2.354 50 A HA 0.404 4.724 4.320 -0.000 0.000 0.269 50 A C -1.788 175.776 177.584 -0.033 0.000 1.109 50 A CA -1.123 50.889 52.037 -0.042 0.000 0.800 50 A CB 0.367 19.329 19.000 -0.064 0.000 1.045 50 A HN -0.089 nan 8.150 nan 0.000 0.489 51 P HA 0.145 nan 4.420 nan 0.000 0.269 51 P C -0.516 176.782 177.300 -0.003 0.000 1.601 51 P CA 0.569 63.661 63.100 -0.013 0.000 0.831 51 P CB -0.854 30.841 31.700 -0.008 0.000 1.688 52 I N -5.103 115.461 120.570 -0.010 0.000 3.279 52 I HA 0.538 4.708 4.170 -0.000 0.000 0.315 52 I C -0.952 175.162 176.117 -0.004 0.000 1.187 52 I CA -1.727 59.580 61.300 0.011 0.000 0.953 52 I CB 2.418 40.423 38.000 0.008 0.000 1.279 52 I HN -0.420 nan 8.210 nan 0.000 0.465 53 K N 1.898 122.309 120.400 0.019 0.000 2.156 53 K HA 0.659 4.979 4.320 -0.000 0.000 0.271 53 K C -1.213 175.324 176.600 -0.106 0.000 0.995 53 K CA -0.756 55.481 56.287 -0.083 0.000 0.890 53 K CB 2.353 34.798 32.500 -0.092 0.000 1.073 53 K HN 0.408 nan 8.250 nan 0.000 0.454 54 V N 4.080 123.859 119.914 -0.225 0.000 2.459 54 V HA 0.358 4.478 4.120 -0.000 0.000 0.295 54 V C -0.920 175.003 176.094 -0.285 0.000 1.029 54 V CA -0.842 61.379 62.300 -0.132 0.000 0.874 54 V CB 0.556 32.341 31.823 -0.063 0.000 0.985 54 V HN 0.607 nan 8.190 nan 0.000 0.438 55 Y N 1.921 122.205 120.300 -0.027 0.000 2.587 55 Y HA 0.838 5.388 4.550 -0.000 0.000 0.337 55 Y C 0.318 176.178 175.900 -0.067 0.000 1.065 55 Y CA -0.880 57.194 58.100 -0.043 0.000 1.126 55 Y CB 2.157 40.586 38.460 -0.053 0.000 1.279 55 Y HN 0.705 nan 8.280 nan 0.000 0.489 56 A N 1.688 124.564 122.820 0.093 0.000 2.427 56 A HA 0.569 4.889 4.320 -0.000 0.000 0.298 56 A C -1.982 175.582 177.584 -0.034 0.000 1.036 56 A CA -0.686 51.355 52.037 0.006 0.000 0.701 56 A CB 1.101 20.103 19.000 0.003 0.000 1.250 56 A HN 0.664 nan 8.150 nan 0.000 0.412 57 L N 2.234 123.393 121.223 -0.106 0.000 2.433 57 L HA 0.194 4.534 4.340 -0.000 0.000 0.275 57 L C 1.252 178.057 176.870 -0.108 0.000 1.128 57 L CA 0.259 55.000 54.840 -0.166 0.000 0.875 57 L CB -0.071 41.824 42.059 -0.273 0.000 1.171 57 L HN 0.887 nan 8.230 nan 0.000 0.463 58 N N 2.526 121.177 118.700 -0.081 0.000 2.104 58 N HA -0.229 4.511 4.740 -0.000 0.000 0.190 58 N C 1.290 176.780 175.510 -0.034 0.000 1.024 58 N CA 1.843 54.870 53.050 -0.038 0.000 0.853 58 N CB 0.267 38.746 38.487 -0.013 0.000 1.008 58 N HN 0.765 nan 8.380 nan 0.000 0.424 59 E N 0.211 120.372 120.200 -0.065 0.000 2.097 59 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 59 E C 1.345 177.950 176.600 0.009 0.000 1.000 59 E CA 1.331 57.725 56.400 -0.009 0.000 0.804 59 E CB -0.180 29.526 29.700 0.009 0.000 0.740 59 E HN 0.456 nan 8.360 nan 0.000 0.454 60 D N -0.353 120.034 120.400 -0.022 0.000 2.224 60 D HA -0.051 4.589 4.640 -0.000 0.000 0.205 60 D C 1.883 178.190 176.300 0.011 0.000 0.965 60 D CA 0.547 54.553 54.000 0.009 0.000 0.852 60 D CB 0.103 40.904 40.800 0.002 0.000 0.947 60 D HN 0.202 nan 8.370 nan 0.000 0.494 61 L N 0.438 121.662 121.223 0.001 0.000 2.109 61 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 61 L C 2.509 179.387 176.870 0.014 0.000 1.086 61 L CA 0.516 55.361 54.840 0.008 0.000 0.760 61 L CB -0.160 41.901 42.059 0.004 0.000 0.910 61 L HN -0.036 nan 8.230 nan 0.000 0.437 62 I N 0.069 120.649 120.570 0.016 0.000 2.226 62 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 62 I C 2.769 178.901 176.117 0.025 0.000 1.100 62 I CA 1.175 62.488 61.300 0.021 0.000 1.374 62 I CB -0.415 37.601 38.000 0.027 0.000 1.057 62 I HN 0.202 nan 8.210 nan 0.000 0.413 63 A N 0.743 123.582 122.820 0.031 0.000 1.972 63 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 63 A C 2.211 179.811 177.584 0.026 0.000 1.169 63 A CA 1.383 53.440 52.037 0.034 0.000 0.635 63 A CB -0.410 18.617 19.000 0.045 0.000 0.810 63 A HN 0.380 nan 8.150 nan 0.000 0.446 64 R N -1.374 119.139 120.500 0.022 0.000 2.393 64 R HA 0.279 4.619 4.340 -0.000 0.000 0.244 64 R C 0.898 177.204 176.300 0.011 0.000 0.920 64 R CA 0.408 56.517 56.100 0.016 0.000 1.076 64 R CB 0.110 30.421 30.300 0.017 0.000 1.119 64 R HN 0.569 nan 8.270 nan 0.000 0.524 65 G N 1.606 110.414 108.800 0.012 0.000 2.338 65 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.296 65 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.296 65 G C 0.273 175.178 174.900 0.008 0.000 1.040 65 G CA 0.099 45.205 45.100 0.010 0.000 1.004 65 G HN 0.350 nan 8.290 nan 0.000 0.509 66 L N -0.057 121.172 121.223 0.011 0.000 3.016 66 L HA 0.133 4.473 4.340 -0.000 0.000 0.267 66 L C 2.597 179.473 176.870 0.011 0.000 1.182 66 L CA 0.695 55.542 54.840 0.011 0.000 0.997 66 L CB 0.061 42.129 42.059 0.016 0.000 1.354 66 L HN 0.410 nan 8.230 nan 0.000 0.569 67 T N -2.865 111.695 114.554 0.010 0.000 2.822 67 T HA -0.157 4.193 4.350 -0.000 0.000 0.270 67 T C 1.609 176.314 174.700 0.009 0.000 1.064 67 T CA 1.437 63.542 62.100 0.010 0.000 1.131 67 T CB -0.382 68.493 68.868 0.011 0.000 0.858 67 T HN 0.387 nan 8.240 nan 0.000 0.483 68 G N 0.164 108.969 108.800 0.008 0.000 3.337 68 G HA2 0.299 4.259 3.960 -0.000 0.000 0.246 68 G HA3 0.299 4.259 3.960 -0.000 0.000 0.246 68 G C 0.773 175.677 174.900 0.007 0.000 1.131 68 G CA -0.426 44.678 45.100 0.007 0.000 0.773 68 G HN 0.601 nan 8.290 nan 0.000 0.544 69 Q N 0.150 119.955 119.800 0.008 0.000 2.110 69 Q HA 0.277 4.617 4.340 -0.000 0.000 0.232 69 Q C -0.311 175.697 176.000 0.012 0.000 0.810 69 Q CA -0.452 55.357 55.803 0.010 0.000 1.083 69 Q CB 1.311 30.056 28.738 0.012 0.000 1.193 69 Q HN 0.213 nan 8.270 nan 0.000 0.471 70 I N 1.034 121.610 120.570 0.009 0.000 2.472 70 I HA 0.129 4.299 4.170 -0.000 0.000 0.290 70 I C 0.889 177.007 176.117 0.002 0.000 1.016 70 I CA -0.267 61.038 61.300 0.007 0.000 1.348 70 I CB 1.352 39.355 38.000 0.004 0.000 1.417 70 I HN 0.042 nan 8.210 nan 0.000 0.521 71 S N 4.834 120.534 115.700 -0.000 0.000 2.568 71 S HA 0.065 4.535 4.470 -0.000 0.000 0.282 71 S C 1.267 175.858 174.600 -0.015 0.000 1.338 71 S CA -0.272 57.924 58.200 -0.007 0.000 1.045 71 S CB 0.274 63.469 63.200 -0.009 0.000 0.873 71 S HN 0.567 nan 8.310 nan 0.000 0.516 72 N N 2.893 121.583 118.700 -0.016 0.000 2.381 72 N HA -0.092 4.648 4.740 -0.000 0.000 0.182 72 N C 0.679 176.169 175.510 -0.034 0.000 1.025 72 N CA 0.933 53.971 53.050 -0.021 0.000 0.888 72 N CB -0.217 38.260 38.487 -0.016 0.000 0.965 72 N HN 0.666 nan 8.380 nan 0.000 0.438 73 D N 0.720 121.098 120.400 -0.037 0.000 2.269 73 D HA 0.033 4.673 4.640 -0.000 0.000 0.208 73 D C 0.784 177.034 176.300 -0.083 0.000 0.963 73 D CA 0.424 54.392 54.000 -0.054 0.000 0.864 73 D CB 0.574 41.347 40.800 -0.045 0.000 0.936 73 D HN 0.295 nan 8.370 nan 0.000 0.505 74 I N 1.676 122.203 120.570 -0.072 0.000 2.365 74 I HA 0.180 4.350 4.170 -0.000 0.000 0.291 74 I C 0.301 176.359 176.117 -0.100 0.000 1.004 74 I CA -0.618 60.626 61.300 -0.095 0.000 1.311 74 I CB 1.504 39.474 38.000 -0.050 0.000 1.401 74 I HN -0.345 nan 8.210 nan 0.000 0.491 75 I N 6.685 127.150 120.570 -0.175 0.000 2.325 75 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 75 I C -0.366 175.768 176.117 0.028 0.000 1.019 75 I CA -0.566 60.667 61.300 -0.112 0.000 1.302 75 I CB 0.784 38.618 38.000 -0.275 0.000 1.401 75 I HN 0.282 nan 8.210 nan 0.000 0.485 76 L N 8.179 129.427 121.223 0.042 0.000 2.290 76 L HA 0.487 4.827 4.340 -0.000 0.000 0.284 76 L C 0.048 176.967 176.870 0.082 0.000 1.078 76 L CA 0.196 55.067 54.840 0.052 0.000 0.815 76 L CB 0.574 42.649 42.059 0.027 0.000 1.162 76 L HN 0.480 nan 8.230 nan 0.000 0.435 77 I N -1.087 119.524 120.570 0.068 0.000 3.174 77 I HA 0.787 4.957 4.170 -0.000 0.000 0.313 77 I C -1.070 175.050 176.117 0.004 0.000 1.155 77 I CA -0.978 60.357 61.300 0.058 0.000 0.977 77 I CB 2.374 40.416 38.000 0.070 0.000 1.248 77 I HN 0.504 nan 8.210 nan 0.000 0.453 78 D N 0.882 121.296 120.400 0.025 0.000 2.588 78 D HA 0.283 4.923 4.640 -0.000 0.000 0.268 78 D C 0.485 176.816 176.300 0.052 0.000 1.176 78 D CA -0.364 53.644 54.000 0.012 0.000 1.080 78 D CB 0.276 41.120 40.800 0.073 0.000 1.186 78 D HN 0.570 nan 8.370 nan 0.000 0.619 79 Y N -0.437 119.943 120.300 0.133 0.000 2.224 79 Y HA -0.125 4.425 4.550 -0.000 0.000 0.289 79 Y C 2.612 178.584 175.900 0.121 0.000 1.146 79 Y CA 1.809 60.010 58.100 0.169 0.000 1.182 79 Y CB -0.712 37.810 38.460 0.104 0.000 0.983 79 Y HN 0.358 nan 8.280 nan 0.000 0.524 80 T N -0.346 114.346 114.554 0.230 0.000 2.788 80 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 80 T C 1.357 176.128 174.700 0.118 0.000 1.044 80 T CA 1.647 63.827 62.100 0.133 0.000 1.139 80 T CB -0.307 68.617 68.868 0.094 0.000 0.867 80 T HN 0.345 nan 8.240 nan 0.000 0.454 81 D N 0.637 121.110 120.400 0.122 0.000 2.144 81 D HA -0.039 4.601 4.640 -0.000 0.000 0.200 81 D C 1.804 178.184 176.300 0.134 0.000 0.978 81 D CA 0.558 54.612 54.000 0.090 0.000 0.833 81 D CB -0.366 40.471 40.800 0.063 0.000 0.961 81 D HN 0.242 nan 8.370 nan 0.000 0.470 82 F N 2.360 122.299 119.950 -0.019 0.000 2.095 82 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 82 F C 2.184 177.987 175.800 0.004 0.000 1.104 82 F CA 0.696 58.681 58.000 -0.025 0.000 1.232 82 F CB -0.815 38.196 39.000 0.017 0.000 0.987 82 F HN -0.222 nan 8.300 nan 0.000 0.475 83 V N 1.287 121.265 119.914 0.107 0.000 2.255 83 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 83 V C 2.608 178.716 176.094 0.023 0.000 1.051 83 V CA 2.468 64.746 62.300 -0.037 0.000 1.018 83 V CB -0.762 31.042 31.823 -0.032 0.000 0.641 83 V HN 0.258 nan 8.190 nan 0.000 0.445 84 R N -0.730 119.799 120.500 0.049 0.000 2.152 84 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 84 R C 2.142 178.471 176.300 0.047 0.000 1.117 84 R CA 1.086 57.207 56.100 0.035 0.000 0.981 84 R CB -0.448 29.871 30.300 0.031 0.000 0.870 84 R HN 0.318 nan 8.270 nan 0.000 0.451 85 L N 0.654 121.923 121.223 0.077 0.000 2.093 85 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 85 L C 2.400 179.384 176.870 0.190 0.000 1.085 85 L CA 2.065 56.966 54.840 0.101 0.000 0.755 85 L CB -0.667 41.405 42.059 0.021 0.000 0.904 85 L HN 0.294 nan 8.230 nan 0.000 0.435 86 T N -5.398 109.245 114.554 0.149 0.000 2.985 86 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 86 T C 1.845 176.585 174.700 0.068 0.000 1.076 86 T CA 1.094 63.261 62.100 0.111 0.000 1.135 86 T CB -0.621 68.263 68.868 0.027 0.000 0.890 86 T HN 0.075 nan 8.240 nan 0.000 0.480 87 V N 1.558 121.496 119.914 0.040 0.000 2.453 87 V HA -0.018 4.102 4.120 -0.000 0.000 0.247 87 V C 2.791 178.886 176.094 0.002 0.000 1.048 87 V CA 1.770 64.077 62.300 0.012 0.000 1.049 87 V CB -0.539 31.284 31.823 -0.000 0.000 0.672 87 V HN 0.522 nan 8.190 nan 0.000 0.457 88 K N -0.551 119.847 120.400 -0.004 0.000 2.057 88 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 88 K C 0.778 177.260 176.600 -0.197 0.000 1.049 88 K CA 1.089 57.314 56.287 -0.104 0.000 0.931 88 K CB -0.042 32.375 32.500 -0.139 0.000 0.714 88 K HN 0.502 nan 8.250 nan 0.000 0.440 89 H N 0.187 119.261 119.070 0.006 0.000 2.489 89 H HA 0.107 4.663 4.556 -0.000 0.000 0.322 89 H C -1.973 173.352 175.328 -0.005 0.000 1.091 89 H CA -1.958 54.093 56.048 0.006 0.000 1.291 89 H CB 1.731 31.498 29.762 0.009 0.000 1.436 89 H HN 0.114 nan 8.280 nan 0.000 0.480 90 P HA -0.081 nan 4.420 nan 0.000 0.223 90 P C 0.459 177.779 177.300 0.033 0.000 1.151 90 P CA 0.929 64.052 63.100 0.038 0.000 0.787 90 P CB 0.602 32.315 31.700 0.022 0.000 0.788 91 S N -1.206 114.521 115.700 0.045 0.000 2.599 91 S HA 0.460 4.930 4.470 -0.000 0.000 0.287 91 S C -1.555 173.023 174.600 -0.038 0.000 1.105 91 S CA -0.649 57.547 58.200 -0.006 0.000 0.899 91 S CB 1.120 64.305 63.200 -0.026 0.000 1.100 91 S HN -0.174 nan 8.310 nan 0.000 0.482 92 Q N 3.110 122.863 119.800 -0.078 0.000 2.285 92 Q HA 0.348 4.688 4.340 -0.000 0.000 0.269 92 Q C -1.822 174.079 176.000 -0.165 0.000 1.030 92 Q CA -0.619 55.119 55.803 -0.109 0.000 0.788 92 Q CB 1.592 30.308 28.738 -0.036 0.000 1.266 92 Q HN 0.678 nan 8.270 nan 0.000 0.438 93 M N 2.955 122.403 119.600 -0.254 0.000 2.066 93 M HA 0.473 4.953 4.480 -0.000 0.000 0.340 93 M C -1.021 175.139 176.300 -0.233 0.000 1.053 93 M CA -0.289 54.833 55.300 -0.298 0.000 0.983 93 M CB 1.046 33.439 32.600 -0.345 0.000 1.520 93 M HN 0.712 nan 8.290 nan 0.000 0.428 94 A N 5.219 127.890 122.820 -0.248 0.000 2.260 94 A HA 0.619 4.939 4.320 -0.000 0.000 0.308 94 A C -1.273 176.210 177.584 -0.170 0.000 1.254 94 A CA -0.420 51.553 52.037 -0.106 0.000 0.874 94 A CB 0.345 19.314 19.000 -0.051 0.000 1.153 94 A HN 0.909 nan 8.150 nan 0.000 0.527 95 W N 0.000 121.375 121.300 0.125 0.000 2.388 95 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 95 W CA 0.000 57.422 57.345 0.129 0.000 1.226 95 W CB 0.000 29.491 29.460 0.052 0.000 1.126 95 W HN 0.000 nan 8.180 nan 0.000 0.535