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 1lm3_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMKD IRHGYDILVG QIDDALKLAN EGKVKEAQAA AEQLKTTRNA DATA SEQUENCE YHQKYL 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 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 D N -0.063 120.333 120.400 -0.006 0.000 2.326 2 D HA 0.375 5.015 4.640 0.000 0.000 0.251 2 D C 0.840 177.141 176.300 0.001 0.000 1.023 2 D CA -0.606 53.391 54.000 -0.004 0.000 0.966 2 D CB 1.322 42.122 40.800 -0.000 0.000 1.156 2 D HN 0.526 nan 8.370 nan 0.000 0.494 3 L N 0.658 121.884 121.223 0.005 0.000 2.357 3 L HA -0.176 4.164 4.340 0.000 0.000 0.220 3 L C 2.125 179.013 176.870 0.029 0.000 1.123 3 L CA 1.747 56.599 54.840 0.021 0.000 0.782 3 L CB -0.569 41.508 42.059 0.031 0.000 0.910 3 L HN 0.619 nan 8.230 nan 0.000 0.442 4 E N -1.159 119.053 120.200 0.019 0.000 2.122 4 E HA -0.139 4.212 4.350 0.000 0.000 0.190 4 E C 1.655 178.268 176.600 0.021 0.000 0.977 4 E CA 1.059 57.470 56.400 0.019 0.000 0.820 4 E CB 0.126 29.834 29.700 0.012 0.000 0.770 4 E HN 0.528 nan 8.360 nan 0.000 0.462 5 D N 0.225 120.634 120.400 0.015 0.000 2.110 5 D HA -0.114 4.526 4.640 0.000 0.000 0.202 5 D C 1.561 177.871 176.300 0.018 0.000 0.975 5 D CA 0.587 54.595 54.000 0.013 0.000 0.839 5 D CB -0.421 40.382 40.800 0.006 0.000 0.996 5 D HN 0.139 nan 8.370 nan 0.000 0.464 6 N N 1.080 119.789 118.700 0.015 0.000 2.049 6 N HA -0.166 4.574 4.740 0.000 0.000 0.198 6 N C 1.845 177.379 175.510 0.040 0.000 1.030 6 N CA 1.142 54.202 53.050 0.017 0.000 0.870 6 N CB -0.365 38.127 38.487 0.008 0.000 1.045 6 N HN 0.185 nan 8.380 nan 0.000 0.434 7 M N 1.033 120.669 119.600 0.060 0.000 2.159 7 M HA -0.077 4.403 4.480 0.000 0.000 0.263 7 M C 2.073 178.411 176.300 0.064 0.000 1.063 7 M CA 0.951 56.301 55.300 0.084 0.000 1.110 7 M CB -1.021 31.643 32.600 0.106 0.000 1.374 7 M HN 0.311 nan 8.290 nan 0.000 0.411 8 E N 0.001 120.228 120.200 0.045 0.000 2.058 8 E HA -0.177 4.173 4.350 0.000 0.000 0.194 8 E C 1.619 178.237 176.600 0.030 0.000 0.997 8 E CA 1.855 58.276 56.400 0.035 0.000 0.801 8 E CB 0.133 29.848 29.700 0.025 0.000 0.746 8 E HN 0.402 nan 8.360 nan 0.000 0.450 9 T N 1.358 115.927 114.554 0.026 0.000 2.833 9 T HA -0.110 4.240 4.350 0.000 0.000 0.269 9 T C 1.836 176.550 174.700 0.023 0.000 1.054 9 T CA 1.068 63.179 62.100 0.020 0.000 1.135 9 T CB -0.070 68.807 68.868 0.014 0.000 0.869 9 T HN 0.158 nan 8.240 nan 0.000 0.466 10 L N 0.764 122.007 121.223 0.033 0.000 2.049 10 L HA 0.021 4.361 4.340 0.000 0.000 0.203 10 L C 2.623 179.510 176.870 0.029 0.000 1.074 10 L CA 1.088 55.948 54.840 0.033 0.000 0.749 10 L CB -0.585 41.503 42.059 0.049 0.000 0.907 10 L HN 0.197 nan 8.230 nan 0.000 0.439 11 N N 0.186 118.910 118.700 0.039 0.000 2.120 11 N HA -0.203 4.537 4.740 0.000 0.000 0.188 11 N C 1.407 176.931 175.510 0.024 0.000 1.024 11 N CA 1.546 54.616 53.050 0.034 0.000 0.852 11 N CB 0.003 38.519 38.487 0.048 0.000 1.003 11 N HN 0.182 nan 8.380 nan 0.000 0.424 12 D N -0.125 120.289 120.400 0.023 0.000 2.081 12 D HA -0.114 4.527 4.640 0.000 0.000 0.194 12 D C 1.574 177.882 176.300 0.013 0.000 0.986 12 D CA 1.265 55.275 54.000 0.017 0.000 0.837 12 D CB -0.842 39.967 40.800 0.015 0.000 0.985 12 D HN 0.371 nan 8.370 nan 0.000 0.448 13 N N -0.082 118.625 118.700 0.012 0.000 2.149 13 N HA -0.143 4.597 4.740 0.000 0.000 0.188 13 N C 1.657 177.171 175.510 0.007 0.000 1.019 13 N CA 0.431 53.486 53.050 0.009 0.000 0.857 13 N CB -0.142 38.350 38.487 0.008 0.000 0.997 13 N HN 0.028 nan 8.380 nan 0.000 0.426 14 L N 1.637 122.866 121.223 0.008 0.000 2.012 14 L HA -0.191 4.149 4.340 0.000 0.000 0.210 14 L C 1.605 178.477 176.870 0.004 0.000 1.073 14 L CA 1.812 56.655 54.840 0.005 0.000 0.748 14 L CB -0.388 41.673 42.059 0.004 0.000 0.891 14 L HN 0.058 nan 8.230 nan 0.000 0.431 15 K N -1.142 119.261 120.400 0.006 0.000 2.097 15 K HA -0.134 4.186 4.320 0.000 0.000 0.206 15 K C 2.005 178.608 176.600 0.005 0.000 1.049 15 K CA 1.448 57.739 56.287 0.006 0.000 0.933 15 K CB -0.452 32.052 32.500 0.008 0.000 0.717 15 K HN 0.268 nan 8.250 nan 0.000 0.442 16 V N 2.159 122.076 119.914 0.005 0.000 2.282 16 V HA -0.286 3.834 4.120 0.000 0.000 0.249 16 V C 2.173 178.269 176.094 0.003 0.000 1.057 16 V CA 1.789 64.091 62.300 0.004 0.000 1.032 16 V CB -0.398 31.428 31.823 0.004 0.000 0.645 16 V HN 0.304 nan 8.190 nan 0.000 0.447 17 I N -0.407 120.165 120.570 0.003 0.000 2.286 17 I HA -0.240 3.930 4.170 0.000 0.000 0.248 17 I C 2.483 178.600 176.117 0.001 0.000 1.115 17 I CA 1.562 62.863 61.300 0.002 0.000 1.392 17 I CB -0.444 37.557 38.000 0.001 0.000 1.065 17 I HN 0.450 nan 8.210 nan 0.000 0.418 18 E N 0.661 120.862 120.200 0.001 0.000 2.072 18 E HA -0.167 4.183 4.350 0.000 0.000 0.191 18 E C 1.890 178.490 176.600 0.001 0.000 0.985 18 E CA 0.761 57.161 56.400 0.001 0.000 0.801 18 E CB 0.000 29.701 29.700 0.001 0.000 0.750 18 E HN 0.295 nan 8.360 nan 0.000 0.452 19 K N 0.551 120.952 120.400 0.002 0.000 2.418 19 K HA 0.160 4.480 4.320 0.000 0.000 0.195 19 K C 0.669 177.270 176.600 0.002 0.000 1.035 19 K CA 0.036 56.324 56.287 0.002 0.000 1.003 19 K CB 0.131 32.633 32.500 0.003 0.000 0.793 19 K HN 0.011 nan 8.250 nan 0.000 0.494 20 A N 2.393 125.214 122.820 0.002 0.000 2.448 20 A HA 0.052 4.372 4.320 0.000 0.000 0.239 20 A C 0.491 178.075 177.584 0.001 0.000 1.080 20 A CA 0.368 52.406 52.037 0.001 0.000 0.779 20 A CB 0.169 19.169 19.000 0.001 0.000 1.026 20 A HN 0.301 nan 8.150 nan 0.000 0.499 21 D N -1.283 119.118 120.400 0.001 0.000 2.500 21 D HA 0.112 4.752 4.640 0.000 0.000 0.218 21 D C -0.071 176.229 176.300 0.001 0.000 1.140 21 D CA 0.253 54.254 54.000 0.001 0.000 0.830 21 D CB -0.243 40.557 40.800 0.001 0.000 1.055 21 D HN 0.574 nan 8.370 nan 0.000 0.512 22 N N -0.779 117.921 118.700 0.001 0.000 2.284 22 N HA 0.506 5.246 4.740 0.000 0.000 0.289 22 N C 0.884 176.394 175.510 0.000 0.000 1.179 22 N CA -0.254 52.797 53.050 0.001 0.000 0.774 22 N CB 2.032 40.520 38.487 0.001 0.000 1.548 22 N HN -0.117 nan 8.380 nan 0.000 0.473 23 A N 2.208 125.028 122.820 0.000 0.000 1.881 23 A HA -0.197 4.123 4.320 0.000 0.000 0.219 23 A C 2.234 179.818 177.584 0.000 0.000 1.215 23 A CA 2.954 54.992 52.037 0.000 0.000 0.648 23 A CB -1.849 17.151 19.000 0.000 0.000 0.832 23 A HN 1.072 nan 8.150 nan 0.000 0.455 24 A N -0.911 121.909 122.820 0.000 0.000 1.894 24 A HA -0.375 3.945 4.320 0.000 0.000 0.220 24 A C 2.096 179.681 177.584 0.000 0.000 1.237 24 A CA 2.433 54.470 52.037 0.000 0.000 0.660 24 A CB -0.955 18.045 19.000 0.000 0.000 0.835 24 A HN 0.714 nan 8.150 nan 0.000 0.461 25 Q N -0.749 119.052 119.800 0.001 0.000 2.061 25 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 25 Q C 2.142 178.142 176.000 0.001 0.000 0.984 25 Q CA 1.870 57.673 55.803 0.001 0.000 0.846 25 Q CB -0.542 28.196 28.738 0.001 0.000 0.902 25 Q HN 0.518 nan 8.270 nan 0.000 0.421 26 V N 1.357 121.271 119.914 0.001 0.000 2.255 26 V HA -0.317 3.803 4.120 0.000 0.000 0.247 26 V C 2.297 178.391 176.094 0.000 0.000 1.051 26 V CA 2.146 64.447 62.300 0.001 0.000 1.018 26 V CB -0.663 31.160 31.823 0.000 0.000 0.641 26 V HN 0.353 nan 8.190 nan 0.000 0.445 27 K N -0.192 120.208 120.400 0.000 0.000 2.032 27 K HA -0.258 4.062 4.320 0.000 0.000 0.209 27 K C 1.947 178.547 176.600 -0.000 0.000 1.048 27 K CA 2.093 58.380 56.287 -0.000 0.000 0.927 27 K CB -0.333 32.167 32.500 -0.000 0.000 0.712 27 K HN 0.497 nan 8.250 nan 0.000 0.441 28 D N 0.130 120.530 120.400 -0.000 0.000 2.117 28 D HA -0.151 4.489 4.640 0.000 0.000 0.197 28 D C 1.814 178.114 176.300 0.000 0.000 0.987 28 D CA 1.325 55.325 54.000 -0.000 0.000 0.829 28 D CB -0.051 40.749 40.800 -0.000 0.000 0.961 28 D HN 0.383 nan 8.370 nan 0.000 0.460 29 A N 1.228 124.049 122.820 0.001 0.000 1.858 29 A HA -0.136 4.184 4.320 0.000 0.000 0.216 29 A C 2.459 180.044 177.584 0.002 0.000 1.190 29 A CA 0.909 52.947 52.037 0.002 0.000 0.617 29 A CB -0.916 18.085 19.000 0.002 0.000 0.827 29 A HN 0.171 nan 8.150 nan 0.000 0.443 30 L N -0.659 120.564 121.223 0.001 0.000 2.043 30 L HA -0.214 4.126 4.340 0.000 0.000 0.212 30 L C 2.827 179.697 176.870 -0.000 0.000 1.075 30 L CA 1.888 56.729 54.840 0.001 0.000 0.752 30 L CB -1.055 41.004 42.059 -0.000 0.000 0.891 30 L HN 0.377 nan 8.230 nan 0.000 0.432 31 T N -0.431 114.122 114.554 -0.001 0.000 2.684 31 T HA -0.211 4.140 4.350 0.000 0.000 0.267 31 T C 1.927 176.625 174.700 -0.003 0.000 1.036 31 T CA 1.419 63.518 62.100 -0.002 0.000 1.148 31 T CB -0.085 68.781 68.868 -0.003 0.000 0.863 31 T HN 0.298 nan 8.240 nan 0.000 0.436 32 K N 0.538 120.937 120.400 -0.002 0.000 2.026 32 K HA 0.006 4.327 4.320 0.000 0.000 0.208 32 K C 2.438 179.037 176.600 -0.001 0.000 1.048 32 K CA 1.293 57.579 56.287 -0.002 0.000 0.929 32 K CB -0.260 32.240 32.500 0.000 0.000 0.713 32 K HN 0.323 nan 8.250 nan 0.000 0.439 33 M N 0.207 119.808 119.600 0.002 0.000 2.065 33 M HA -0.227 4.253 4.480 0.000 0.000 0.259 33 M C 2.419 178.720 176.300 0.003 0.000 1.069 33 M CA 1.613 56.917 55.300 0.005 0.000 1.110 33 M CB -0.337 32.267 32.600 0.007 0.000 1.328 33 M HN 0.103 nan 8.290 nan 0.000 0.405 34 R N 0.344 120.844 120.500 -0.001 0.000 2.133 34 R HA -0.205 4.135 4.340 0.000 0.000 0.247 34 R C 2.072 178.363 176.300 -0.014 0.000 1.151 34 R CA 1.826 57.924 56.100 -0.005 0.000 0.971 34 R CB -0.295 30.001 30.300 -0.005 0.000 0.866 34 R HN 0.418 nan 8.270 nan 0.000 0.447 35 A N 0.638 123.449 122.820 -0.015 0.000 1.835 35 A HA -0.117 4.203 4.320 0.000 0.000 0.215 35 A C 2.413 179.977 177.584 -0.034 0.000 1.199 35 A CA 1.766 53.788 52.037 -0.024 0.000 0.615 35 A CB -1.214 17.775 19.000 -0.019 0.000 0.838 35 A HN 0.529 nan 8.150 nan 0.000 0.444 36 A N -0.165 122.642 122.820 -0.021 0.000 1.940 36 A HA -0.049 4.271 4.320 0.000 0.000 0.221 36 A C 2.525 180.085 177.584 -0.041 0.000 1.190 36 A CA 2.988 55.012 52.037 -0.021 0.000 0.647 36 A CB -1.270 17.732 19.000 0.003 0.000 0.821 36 A HN 1.249 nan 8.150 nan 0.000 0.457 37 A N -0.310 122.495 122.820 -0.025 0.000 1.841 37 A HA -0.108 4.212 4.320 0.000 0.000 0.216 37 A C 2.132 179.606 177.584 -0.184 0.000 1.199 37 A CA 1.626 53.643 52.037 -0.033 0.000 0.621 37 A CB -0.884 18.135 19.000 0.033 0.000 0.835 37 A HN 0.528 nan 8.150 nan 0.000 0.445 38 L N -0.697 120.449 121.223 -0.129 0.000 2.197 38 L HA -0.263 4.077 4.340 0.000 0.000 0.215 38 L C 2.229 178.978 176.870 -0.203 0.000 1.095 38 L CA 1.746 56.493 54.840 -0.156 0.000 0.764 38 L CB -0.606 41.401 42.059 -0.087 0.000 0.897 38 L HN 0.464 nan 8.230 nan 0.000 0.436 39 D N -0.382 119.914 120.400 -0.174 0.000 2.120 39 D HA -0.069 4.572 4.640 0.000 0.000 0.202 39 D C 2.205 178.372 176.300 -0.221 0.000 0.972 39 D CA 1.171 55.079 54.000 -0.154 0.000 0.837 39 D CB 0.101 40.846 40.800 -0.091 0.000 0.989 39 D HN 0.199 nan 8.370 nan 0.000 0.469 40 A N 0.302 122.955 122.820 -0.277 0.000 1.972 40 A HA -0.221 4.099 4.320 0.000 0.000 0.219 40 A C 2.094 179.257 177.584 -0.701 0.000 1.169 40 A CA 1.669 53.516 52.037 -0.316 0.000 0.635 40 A CB -0.752 18.175 19.000 -0.121 0.000 0.810 40 A HN 0.359 nan 8.150 nan 0.000 0.446 41 Q N -0.183 118.910 119.800 -1.179 0.000 2.226 41 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 41 Q C 1.501 177.259 176.000 -0.404 0.000 0.975 41 Q CA 1.567 56.658 55.803 -1.186 0.000 0.866 41 Q CB -0.073 28.171 28.738 -0.823 0.000 0.915 41 Q HN 0.677 nan 8.270 nan 0.000 0.440 42 K N -0.460 119.767 120.400 -0.287 0.000 2.459 42 K HA 0.156 4.476 4.320 0.000 0.000 0.193 42 K C 0.218 176.758 176.600 -0.099 0.000 1.030 42 K CA 0.191 56.389 56.287 -0.148 0.000 1.026 42 K CB 0.563 32.993 32.500 -0.117 0.000 0.809 42 K HN 0.114 nan 8.250 nan 0.000 0.504 43 A N 0.868 123.625 122.820 -0.105 0.000 2.281 43 A HA 0.422 4.742 4.320 0.000 0.000 0.329 43 A C -0.352 177.223 177.584 -0.015 0.000 1.122 43 A CA -0.428 51.580 52.037 -0.048 0.000 0.850 43 A CB 0.931 19.908 19.000 -0.038 0.000 1.207 43 A HN 0.001 nan 8.150 nan 0.000 0.495 44 T N 3.531 118.085 114.554 0.000 0.000 2.743 44 T HA 0.525 4.875 4.350 0.000 0.000 0.292 44 T C -2.418 172.298 174.700 0.026 0.000 0.972 44 T CA -0.709 61.399 62.100 0.014 0.000 0.967 44 T CB 0.876 69.751 68.868 0.012 0.000 0.926 44 T HN 0.581 nan 8.240 nan 0.000 0.459 45 P HA 0.200 nan 4.420 nan 0.000 0.271 45 P C -2.293 175.037 177.300 0.050 0.000 1.218 45 P CA -1.421 61.711 63.100 0.053 0.000 0.780 45 P CB 0.810 32.553 31.700 0.071 0.000 0.901 46 P HA -0.182 nan 4.420 nan 0.000 0.214 46 P C 1.317 178.647 177.300 0.050 0.000 1.169 46 P CA 1.995 65.118 63.100 0.037 0.000 0.908 46 P CB -0.165 31.552 31.700 0.028 0.000 0.791 47 K N -1.058 119.382 120.400 0.067 0.000 2.520 47 K HA -0.098 4.222 4.320 0.000 0.000 0.197 47 K C 1.172 177.835 176.600 0.104 0.000 1.044 47 K CA 0.825 57.162 56.287 0.084 0.000 0.938 47 K CB -0.408 32.159 32.500 0.111 0.000 0.767 47 K HN 0.279 nan 8.250 nan 0.000 0.481 48 L N -0.925 120.352 121.223 0.091 0.000 3.259 48 L HA 0.084 4.424 4.340 0.000 0.000 0.292 48 L C 1.197 178.098 176.870 0.051 0.000 1.219 48 L CA -0.107 54.783 54.840 0.083 0.000 1.035 48 L CB 0.380 42.490 42.059 0.086 0.000 1.424 48 L HN 0.059 nan 8.230 nan 0.000 0.603 49 E N 0.928 121.153 120.200 0.041 0.000 2.026 49 E HA -0.260 4.090 4.350 0.000 0.000 0.206 49 E C 0.500 177.115 176.600 0.026 0.000 1.028 49 E CA 1.910 58.328 56.400 0.029 0.000 0.845 49 E CB -0.004 29.710 29.700 0.024 0.000 0.772 49 E HN 0.400 nan 8.360 nan 0.000 0.462 50 D N 0.916 121.332 120.400 0.027 0.000 2.389 50 D HA -0.021 4.619 4.640 0.000 0.000 0.250 50 D C 0.153 176.469 176.300 0.026 0.000 1.136 50 D CA 0.757 54.771 54.000 0.023 0.000 0.945 50 D CB -0.012 40.801 40.800 0.022 0.000 0.890 50 D HN -0.003 nan 8.370 nan 0.000 0.525 51 K N -0.023 120.395 120.400 0.031 0.000 2.148 51 K HA 0.344 4.664 4.320 0.000 0.000 0.239 51 K C 0.194 176.809 176.600 0.026 0.000 1.018 51 K CA -0.528 55.779 56.287 0.034 0.000 0.923 51 K CB 1.429 33.957 32.500 0.046 0.000 1.117 51 K HN -0.091 nan 8.250 nan 0.000 0.477 52 S N 0.673 116.389 115.700 0.026 0.000 2.489 52 S HA 0.308 4.778 4.470 0.000 0.000 0.291 52 S C -2.001 172.611 174.600 0.020 0.000 1.151 52 S CA -1.715 56.497 58.200 0.020 0.000 1.082 52 S CB 0.975 64.186 63.200 0.019 0.000 1.019 52 S HN 0.147 nan 8.310 nan 0.000 0.492 53 P HA -0.031 nan 4.420 nan 0.000 0.229 53 P C -0.045 177.264 177.300 0.014 0.000 1.150 53 P CA 0.967 64.075 63.100 0.013 0.000 0.765 53 P CB 0.058 31.762 31.700 0.008 0.000 0.783 54 D N -2.068 118.342 120.400 0.016 0.000 2.398 54 D HA 0.025 4.665 4.640 0.000 0.000 0.210 54 D C 0.446 176.760 176.300 0.023 0.000 1.094 54 D CA 0.270 54.280 54.000 0.016 0.000 0.839 54 D CB 0.022 40.830 40.800 0.013 0.000 0.963 54 D HN 0.202 nan 8.370 nan 0.000 0.506 55 S N 1.410 117.127 115.700 0.028 0.000 2.560 55 S HA 0.098 4.568 4.470 0.000 0.000 0.284 55 S C -1.701 172.928 174.600 0.047 0.000 1.327 55 S CA -0.840 57.383 58.200 0.038 0.000 1.055 55 S CB 1.789 65.016 63.200 0.044 0.000 0.868 55 S HN -0.238 nan 8.310 nan 0.000 0.506 56 P HA -0.175 nan 4.420 nan 0.000 0.216 56 P C 1.148 178.504 177.300 0.094 0.000 1.154 56 P CA 1.581 64.719 63.100 0.064 0.000 0.865 56 P CB 0.017 31.754 31.700 0.062 0.000 0.789 57 E N -1.000 119.269 120.200 0.115 0.000 2.013 57 E HA -0.188 4.162 4.350 0.000 0.000 0.202 57 E C 2.016 178.651 176.600 0.059 0.000 1.018 57 E CA 1.370 57.869 56.400 0.165 0.000 0.834 57 E CB -1.149 28.675 29.700 0.206 0.000 0.770 57 E HN 0.093 nan 8.360 nan 0.000 0.459 58 M N 0.649 120.266 119.600 0.029 0.000 2.252 58 M HA -0.229 4.251 4.480 0.000 0.000 0.257 58 M C 1.799 178.110 176.300 0.018 0.000 1.077 58 M CA 1.621 56.921 55.300 -0.001 0.000 1.066 58 M CB -0.868 31.740 32.600 0.015 0.000 1.380 58 M HN 0.091 nan 8.290 nan 0.000 0.412 59 K N -0.468 119.958 120.400 0.044 0.000 2.062 59 K HA -0.146 4.174 4.320 0.000 0.000 0.205 59 K C 1.718 178.381 176.600 0.104 0.000 1.051 59 K CA 1.396 57.717 56.287 0.057 0.000 0.941 59 K CB -0.150 32.378 32.500 0.047 0.000 0.719 59 K HN 0.223 nan 8.250 nan 0.000 0.440 60 D N 0.912 121.394 120.400 0.138 0.000 2.123 60 D HA -0.119 4.521 4.640 0.000 0.000 0.200 60 D C 1.752 178.174 176.300 0.202 0.000 0.976 60 D CA 0.575 54.733 54.000 0.262 0.000 0.831 60 D CB 0.100 41.095 40.800 0.325 0.000 0.974 60 D HN -0.019 nan 8.370 nan 0.000 0.469 61 I N 0.217 120.751 120.570 -0.061 0.000 2.179 61 I HA -0.173 3.997 4.170 0.000 0.000 0.242 61 I C 2.297 178.355 176.117 -0.099 0.000 1.088 61 I CA 1.062 62.197 61.300 -0.275 0.000 1.357 61 I CB -0.286 37.496 38.000 -0.364 0.000 1.051 61 I HN -0.109 nan 8.210 nan 0.000 0.409 62 R N -0.288 120.244 120.500 0.053 0.000 2.096 62 R HA -0.267 4.073 4.340 0.000 0.000 0.240 62 R C 2.535 178.922 176.300 0.145 0.000 1.139 62 R CA 2.253 58.436 56.100 0.138 0.000 0.952 62 R CB -0.906 29.447 30.300 0.088 0.000 0.854 62 R HN 0.604 nan 8.270 nan 0.000 0.436 63 H N -1.223 117.842 119.070 -0.009 0.000 2.321 63 H HA -0.076 4.480 4.556 0.001 0.000 0.300 63 H C 1.739 176.968 175.328 -0.165 0.000 1.087 63 H CA 1.117 57.153 56.048 -0.019 0.000 1.319 63 H CB -0.250 29.549 29.762 0.061 0.000 1.379 63 H HN 0.439 nan 8.280 nan 0.000 0.501 64 G N 0.342 108.817 108.800 -0.541 0.000 2.599 64 G HA2 -0.357 3.603 3.960 0.000 0.000 0.219 64 G HA3 -0.357 3.603 3.960 0.000 0.000 0.219 64 G C 1.250 175.728 174.900 -0.704 0.000 1.193 64 G CA 1.424 45.714 45.100 -1.351 0.000 0.778 64 G HN 0.451 nan 8.290 nan 0.000 0.589 65 Y N 1.487 121.552 120.300 -0.392 0.000 2.139 65 Y HA -0.142 4.407 4.550 -0.000 0.000 0.282 65 Y C 2.793 178.601 175.900 -0.153 0.000 1.179 65 Y CA 1.425 59.393 58.100 -0.220 0.000 1.161 65 Y CB -0.459 37.914 38.460 -0.145 0.000 0.970 65 Y HN 0.186 nan 8.280 nan 0.000 0.511 66 D N -0.133 120.292 120.400 0.042 0.000 2.144 66 D HA -0.163 4.477 4.640 0.000 0.000 0.199 66 D C 2.274 178.562 176.300 -0.020 0.000 0.984 66 D CA 1.331 55.359 54.000 0.047 0.000 0.834 66 D CB -0.368 40.517 40.800 0.142 0.000 0.955 66 D HN 0.348 nan 8.370 nan 0.000 0.465 67 I N 0.224 120.709 120.570 -0.142 0.000 2.142 67 I HA -0.244 3.926 4.170 0.000 0.000 0.240 67 I C 2.410 178.474 176.117 -0.088 0.000 1.078 67 I CA 0.483 61.694 61.300 -0.147 0.000 1.343 67 I CB -0.177 37.676 38.000 -0.245 0.000 1.046 67 I HN -0.012 nan 8.210 nan 0.000 0.405 68 L N 0.455 121.613 121.223 -0.109 0.000 2.012 68 L HA -0.194 4.146 4.340 0.000 0.000 0.210 68 L C 2.443 179.303 176.870 -0.017 0.000 1.073 68 L CA 1.710 56.514 54.840 -0.059 0.000 0.748 68 L CB -0.442 41.583 42.059 -0.057 0.000 0.891 68 L HN -0.020 nan 8.230 nan 0.000 0.431 69 V N -0.312 119.603 119.914 0.002 0.000 2.332 69 V HA -0.250 3.870 4.120 0.000 0.000 0.248 69 V C 2.524 178.619 176.094 0.002 0.000 1.055 69 V CA 1.850 64.155 62.300 0.009 0.000 1.038 69 V CB -1.366 30.467 31.823 0.016 0.000 0.651 69 V HN 0.653 nan 8.190 nan 0.000 0.450 70 G N -1.306 107.494 108.800 0.000 0.000 2.422 70 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 70 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 70 G C 1.472 176.371 174.900 -0.001 0.000 1.146 70 G CA 0.690 45.792 45.100 0.003 0.000 0.769 70 G HN 0.557 nan 8.290 nan 0.000 0.547 71 Q N -0.307 119.488 119.800 -0.008 0.000 2.119 71 Q HA 0.075 4.416 4.340 0.000 0.000 0.201 71 Q C 2.564 178.562 176.000 -0.005 0.000 0.972 71 Q CA 0.732 56.531 55.803 -0.008 0.000 0.847 71 Q CB -0.126 28.603 28.738 -0.015 0.000 0.903 71 Q HN 0.509 nan 8.270 nan 0.000 0.433 72 I N 0.990 121.558 120.570 -0.004 0.000 2.315 72 I HA -0.240 3.930 4.170 0.000 0.000 0.248 72 I C 1.552 177.668 176.117 -0.001 0.000 1.117 72 I CA 0.868 62.167 61.300 -0.002 0.000 1.404 72 I CB -0.174 37.827 38.000 0.001 0.000 1.071 72 I HN 0.151 nan 8.210 nan 0.000 0.419 73 D N 0.829 121.229 120.400 0.000 0.000 2.144 73 D HA -0.151 4.489 4.640 0.000 0.000 0.200 73 D C 1.655 177.956 176.300 0.001 0.000 0.978 73 D CA 1.157 55.157 54.000 0.001 0.000 0.833 73 D CB -0.189 40.612 40.800 0.002 0.000 0.961 73 D HN 0.308 nan 8.370 nan 0.000 0.470 74 D N 0.322 120.723 120.400 0.001 0.000 2.183 74 D HA -0.034 4.606 4.640 0.000 0.000 0.203 74 D C 1.859 178.159 176.300 0.001 0.000 0.969 74 D CA 0.636 54.637 54.000 0.002 0.000 0.842 74 D CB 0.003 40.804 40.800 0.002 0.000 0.957 74 D HN 0.123 nan 8.370 nan 0.000 0.484 75 A N 0.275 123.095 122.820 -0.000 0.000 2.030 75 A HA 0.012 4.332 4.320 0.000 0.000 0.215 75 A C 2.010 179.593 177.584 -0.000 0.000 1.164 75 A CA 0.262 52.299 52.037 -0.001 0.000 0.697 75 A CB -0.260 18.739 19.000 -0.001 0.000 0.827 75 A HN 0.145 nan 8.150 nan 0.000 0.457 76 L N 0.228 121.451 121.223 -0.000 0.000 2.072 76 L HA -0.046 4.294 4.340 0.000 0.000 0.205 76 L C 2.255 179.125 176.870 0.000 0.000 1.079 76 L CA 2.334 57.174 54.840 -0.000 0.000 0.752 76 L CB -0.512 41.547 42.059 -0.000 0.000 0.906 76 L HN 0.461 nan 8.230 nan 0.000 0.436 77 K N -0.736 119.664 120.400 0.001 0.000 2.057 77 K HA -0.171 4.149 4.320 0.000 0.000 0.207 77 K C 2.167 178.768 176.600 0.001 0.000 1.049 77 K CA 1.550 57.838 56.287 0.001 0.000 0.931 77 K CB -0.239 32.262 32.500 0.001 0.000 0.714 77 K HN 0.346 nan 8.250 nan 0.000 0.440 78 L N 0.537 121.760 121.223 0.001 0.000 2.079 78 L HA -0.177 4.163 4.340 0.000 0.000 0.210 78 L C 2.523 179.394 176.870 0.000 0.000 1.081 78 L CA 1.279 56.120 54.840 0.001 0.000 0.752 78 L CB -0.413 41.646 42.059 0.001 0.000 0.896 78 L HN 0.342 nan 8.230 nan 0.000 0.433 79 A N -0.511 122.309 122.820 0.000 0.000 2.014 79 A HA -0.214 4.106 4.320 0.000 0.000 0.218 79 A C 1.895 179.479 177.584 0.000 0.000 1.163 79 A CA 1.719 53.756 52.037 0.000 0.000 0.652 79 A CB -0.585 18.415 19.000 0.000 0.000 0.808 79 A HN 0.460 nan 8.150 nan 0.000 0.449 80 N N -0.282 118.418 118.700 0.000 0.000 2.461 80 N HA -0.022 4.718 4.740 0.000 0.000 0.188 80 N C 0.901 176.411 175.510 0.000 0.000 1.134 80 N CA 0.672 53.722 53.050 0.000 0.000 0.878 80 N CB -0.020 38.467 38.487 0.000 0.000 0.972 80 N HN 0.583 nan 8.380 nan 0.000 0.456 81 E N -1.449 118.751 120.200 0.000 0.000 2.603 81 E HA 0.209 4.559 4.350 0.000 0.000 0.211 81 E C 0.552 177.152 176.600 0.000 0.000 0.995 81 E CA 0.064 56.464 56.400 0.001 0.000 0.990 81 E CB 0.517 30.218 29.700 0.001 0.000 1.036 81 E HN 0.297 nan 8.360 nan 0.000 0.475 82 G N 2.473 111.273 108.800 0.000 0.000 2.168 82 G HA2 -0.320 3.640 3.960 0.000 0.000 0.257 82 G HA3 -0.320 3.640 3.960 0.000 0.000 0.257 82 G C 0.444 175.344 174.900 0.000 0.000 0.997 82 G CA 0.417 45.518 45.100 0.000 0.000 0.708 82 G HN 0.063 nan 8.290 nan 0.000 0.520 83 K N 0.845 121.245 120.400 0.000 0.000 3.192 83 K HA 0.514 4.834 4.320 0.000 0.000 0.269 83 K C 1.913 178.513 176.600 0.000 0.000 1.270 83 K CA 0.216 56.503 56.287 0.000 0.000 1.249 83 K CB 0.011 32.511 32.500 0.000 0.000 1.528 83 K HN 0.249 nan 8.250 nan 0.000 0.360 84 V N 0.206 120.120 119.914 0.000 0.000 2.311 84 V HA -0.411 3.709 4.120 0.000 0.000 0.259 84 V C 2.096 178.190 176.094 0.000 0.000 1.086 84 V CA 1.750 64.050 62.300 0.000 0.000 1.078 84 V CB -0.312 31.511 31.823 0.000 0.000 0.668 84 V HN 0.489 nan 8.190 nan 0.000 0.452 85 K N -0.184 120.216 120.400 0.000 0.000 2.044 85 K HA -0.083 4.237 4.320 0.000 0.000 0.204 85 K C 2.161 178.761 176.600 -0.000 0.000 1.049 85 K CA 1.330 57.617 56.287 0.000 0.000 0.945 85 K CB -0.341 32.159 32.500 0.000 0.000 0.724 85 K HN 0.564 nan 8.250 nan 0.000 0.440 86 E N 0.989 121.189 120.200 0.000 0.000 2.160 86 E HA -0.147 4.203 4.350 0.000 0.000 0.195 86 E C 1.881 178.481 176.600 -0.000 0.000 0.991 86 E CA 1.300 57.700 56.400 0.000 0.000 0.810 86 E CB -0.121 29.579 29.700 0.000 0.000 0.742 86 E HN 0.309 nan 8.360 nan 0.000 0.466 87 A N 0.989 123.809 122.820 -0.000 0.000 1.832 87 A HA -0.265 4.055 4.320 0.000 0.000 0.214 87 A C 2.095 179.678 177.584 -0.001 0.000 1.200 87 A CA 1.558 53.594 52.037 -0.000 0.000 0.610 87 A CB -0.635 18.365 19.000 -0.000 0.000 0.842 87 A HN 0.167 nan 8.150 nan 0.000 0.444 88 Q N -0.513 119.287 119.800 -0.001 0.000 2.096 88 Q HA -0.238 4.102 4.340 0.000 0.000 0.208 88 Q C 2.421 178.420 176.000 -0.002 0.000 0.993 88 Q CA 1.726 57.529 55.803 -0.001 0.000 0.862 88 Q CB -0.529 28.209 28.738 -0.001 0.000 0.915 88 Q HN 0.684 nan 8.270 nan 0.000 0.416 89 A N 1.219 124.038 122.820 -0.001 0.000 1.903 89 A HA -0.268 4.053 4.320 0.000 0.000 0.219 89 A C 2.340 179.923 177.584 -0.002 0.000 1.191 89 A CA 2.072 54.108 52.037 -0.002 0.000 0.638 89 A CB -1.075 17.925 19.000 -0.001 0.000 0.823 89 A HN 0.463 nan 8.150 nan 0.000 0.451 90 A N -0.330 122.489 122.820 -0.002 0.000 1.877 90 A HA 0.123 4.443 4.320 0.000 0.000 0.216 90 A C 2.555 180.137 177.584 -0.004 0.000 1.186 90 A CA 2.382 54.417 52.037 -0.003 0.000 0.620 90 A CB -1.202 17.797 19.000 -0.002 0.000 0.822 90 A HN 1.283 nan 8.150 nan 0.000 0.443 91 A N -0.593 122.225 122.820 -0.004 0.000 1.958 91 A HA -0.247 4.073 4.320 0.000 0.000 0.221 91 A C 1.945 179.525 177.584 -0.007 0.000 1.178 91 A CA 1.941 53.975 52.037 -0.005 0.000 0.642 91 A CB -0.543 18.455 19.000 -0.003 0.000 0.816 91 A HN 0.500 nan 8.150 nan 0.000 0.453 92 E N -0.250 119.946 120.200 -0.006 0.000 2.130 92 E HA -0.212 4.138 4.350 0.000 0.000 0.196 92 E C 2.049 178.643 176.600 -0.010 0.000 0.998 92 E CA 1.329 57.724 56.400 -0.008 0.000 0.806 92 E CB -0.243 29.454 29.700 -0.006 0.000 0.738 92 E HN 0.657 nan 8.360 nan 0.000 0.459 93 Q N 0.045 119.839 119.800 -0.009 0.000 2.364 93 Q HA -0.073 4.267 4.340 0.000 0.000 0.209 93 Q C 2.371 178.363 176.000 -0.014 0.000 0.977 93 Q CA 0.487 56.284 55.803 -0.010 0.000 0.885 93 Q CB -0.438 28.296 28.738 -0.007 0.000 0.941 93 Q HN 0.393 nan 8.270 nan 0.000 0.464 94 L N 0.232 121.444 121.223 -0.018 0.000 2.056 94 L HA -0.179 4.161 4.340 0.000 0.000 0.207 94 L C 2.275 179.123 176.870 -0.037 0.000 1.078 94 L CA 1.215 56.039 54.840 -0.026 0.000 0.749 94 L CB -0.414 41.632 42.059 -0.023 0.000 0.901 94 L HN 0.195 nan 8.230 nan 0.000 0.433 95 K N -0.282 120.097 120.400 -0.035 0.000 2.044 95 K HA -0.182 4.139 4.320 0.000 0.000 0.210 95 K C 2.058 178.630 176.600 -0.047 0.000 1.049 95 K CA 2.039 58.297 56.287 -0.048 0.000 0.927 95 K CB -0.510 31.970 32.500 -0.033 0.000 0.713 95 K HN 0.257 nan 8.250 nan 0.000 0.443 96 T N 0.832 115.369 114.554 -0.027 0.000 2.653 96 T HA -0.192 4.158 4.350 0.000 0.000 0.268 96 T C 1.923 176.619 174.700 -0.006 0.000 1.035 96 T CA 2.129 64.219 62.100 -0.017 0.000 1.154 96 T CB -0.547 68.315 68.868 -0.010 0.000 0.862 96 T HN 0.323 nan 8.240 nan 0.000 0.441 97 T N 1.155 115.711 114.554 0.003 0.000 2.881 97 T HA -0.052 4.298 4.350 0.000 0.000 0.270 97 T C 1.972 176.708 174.700 0.061 0.000 1.068 97 T CA 0.933 63.066 62.100 0.055 0.000 1.131 97 T CB -0.076 68.793 68.868 0.001 0.000 0.871 97 T HN 0.362 nan 8.240 nan 0.000 0.479 98 R N 1.320 121.781 120.500 -0.066 0.000 2.055 98 R HA 0.015 4.355 4.340 0.000 0.000 0.226 98 R C 2.058 178.226 176.300 -0.220 0.000 1.135 98 R CA 1.501 57.462 56.100 -0.231 0.000 0.959 98 R CB -0.387 29.703 30.300 -0.350 0.000 0.854 98 R HN 0.444 nan 8.270 nan 0.000 0.431 99 N N 0.434 119.056 118.700 -0.130 0.000 2.137 99 N HA -0.215 4.525 4.740 0.000 0.000 0.190 99 N C 1.802 177.311 175.510 -0.002 0.000 1.017 99 N CA 1.272 54.293 53.050 -0.048 0.000 0.859 99 N CB -0.154 38.314 38.487 -0.031 0.000 1.002 99 N HN 0.323 nan 8.380 nan 0.000 0.428 100 A N 0.516 123.331 122.820 -0.008 0.000 1.873 100 A HA -0.111 4.210 4.320 0.000 0.000 0.215 100 A C 1.593 179.118 177.584 -0.098 0.000 1.186 100 A CA 1.130 53.126 52.037 -0.068 0.000 0.616 100 A CB -0.752 18.184 19.000 -0.106 0.000 0.823 100 A HN 0.345 nan 8.150 nan 0.000 0.442 101 Y N -1.170 119.148 120.300 0.030 0.000 2.519 101 Y HA -0.001 4.549 4.550 -0.000 0.000 0.287 101 Y C 2.306 178.355 175.900 0.248 0.000 1.128 101 Y CA 1.040 59.226 58.100 0.143 0.000 1.282 101 Y CB -0.252 38.251 38.460 0.071 0.000 1.027 101 Y HN 0.497 nan 8.280 nan 0.000 0.551 102 H N -1.294 117.868 119.070 0.153 0.000 2.395 102 H HA -0.165 4.391 4.556 -0.000 0.000 0.299 102 H C 1.935 177.278 175.328 0.025 0.000 1.070 102 H CA 0.796 56.903 56.048 0.098 0.000 1.356 102 H CB 0.374 30.173 29.762 0.062 0.000 1.401 102 H HN 0.225 nan 8.280 nan 0.000 0.524 103 Q N 1.368 121.231 119.800 0.104 0.000 2.061 103 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 103 Q C 1.889 177.819 176.000 -0.117 0.000 0.984 103 Q CA 1.657 57.450 55.803 -0.015 0.000 0.846 103 Q CB 0.186 28.892 28.738 -0.053 0.000 0.902 103 Q HN 0.128 nan 8.270 nan 0.000 0.421 104 K N -1.391 118.874 120.400 -0.225 0.000 2.116 104 K HA -0.026 4.295 4.320 0.000 0.000 0.203 104 K C 0.891 177.048 176.600 -0.739 0.000 1.052 104 K CA 1.170 57.109 56.287 -0.579 0.000 0.952 104 K CB 0.090 32.056 32.500 -0.890 0.000 0.729 104 K HN 0.332 nan 8.250 nan 0.000 0.446 105 Y N -0.924 119.403 120.300 0.046 0.000 2.588 105 Y HA 0.355 4.905 4.550 0.000 0.000 0.247 105 Y C 0.443 176.338 175.900 -0.007 0.000 1.157 105 Y CA -0.764 57.357 58.100 0.034 0.000 1.215 105 Y CB 0.234 38.732 38.460 0.063 0.000 1.245 105 Y HN -0.115 nan 8.280 nan 0.000 0.534 106 L N 0.000 121.250 121.223 0.045 0.000 2.949 106 L HA 0.000 4.340 4.340 0.000 0.000 0.249 106 L CA 0.000 54.795 54.840 -0.075 0.000 0.813 106 L CB 0.000 41.902 42.059 -0.262 0.000 0.961 106 L HN 0.000 nan 8.230 nan 0.000 0.502