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 3m4b_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWCLIG QIHAALHLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 D N 1.130 121.530 120.400 0.001 0.000 2.437 2 D HA 0.354 4.992 4.640 -0.003 0.000 0.259 2 D C 1.226 177.536 176.300 0.017 0.000 1.118 2 D CA -0.726 53.275 54.000 0.002 0.000 1.017 2 D CB 0.520 41.321 40.800 0.001 0.000 1.120 2 D HN 0.375 nan 8.370 nan 0.000 0.541 3 L N 0.034 121.273 121.223 0.027 0.000 1.990 3 L HA -0.229 4.109 4.340 -0.003 0.000 0.213 3 L C 2.083 179.004 176.870 0.086 0.000 1.072 3 L CA 2.028 56.909 54.840 0.069 0.000 0.755 3 L CB -0.568 41.548 42.059 0.096 0.000 0.889 3 L HN 0.580 nan 8.230 nan 0.000 0.432 4 E N -0.291 119.948 120.200 0.065 0.000 2.114 4 E HA -0.272 4.076 4.350 -0.003 0.000 0.199 4 E C 1.723 178.354 176.600 0.053 0.000 1.008 4 E CA 1.841 58.276 56.400 0.059 0.000 0.810 4 E CB -0.000 29.722 29.700 0.038 0.000 0.739 4 E HN 0.566 nan 8.360 nan 0.000 0.456 5 D N 0.102 120.525 120.400 0.039 0.000 2.117 5 D HA -0.132 4.507 4.640 -0.003 0.000 0.197 5 D C 1.619 177.943 176.300 0.040 0.000 0.987 5 D CA 0.757 54.776 54.000 0.032 0.000 0.829 5 D CB -0.410 40.402 40.800 0.020 0.000 0.961 5 D HN 0.131 nan 8.370 nan 0.000 0.460 6 N N 0.319 119.046 118.700 0.045 0.000 2.166 6 N HA -0.083 4.656 4.740 -0.003 0.000 0.186 6 N C 1.817 177.381 175.510 0.090 0.000 1.019 6 N CA 0.653 53.734 53.050 0.052 0.000 0.856 6 N CB -0.167 38.337 38.487 0.028 0.000 0.993 6 N HN 0.160 nan 8.380 nan 0.000 0.426 7 M N 0.745 120.414 119.600 0.116 0.000 2.159 7 M HA -0.100 4.378 4.480 -0.003 0.000 0.263 7 M C 2.001 178.361 176.300 0.100 0.000 1.063 7 M CA 1.137 56.523 55.300 0.144 0.000 1.110 7 M CB -1.011 31.686 32.600 0.161 0.000 1.374 7 M HN 0.075 nan 8.290 nan 0.000 0.411 8 E N 0.063 120.305 120.200 0.071 0.000 2.150 8 E HA -0.103 4.245 4.350 -0.003 0.000 0.193 8 E C 1.713 178.341 176.600 0.048 0.000 0.985 8 E CA 1.784 58.215 56.400 0.051 0.000 0.814 8 E CB -0.104 29.618 29.700 0.037 0.000 0.752 8 E HN 0.425 nan 8.360 nan 0.000 0.466 9 T N 1.145 115.729 114.554 0.050 0.000 2.737 9 T HA -0.088 4.260 4.350 -0.003 0.000 0.265 9 T C 1.539 176.270 174.700 0.052 0.000 1.038 9 T CA 0.983 63.108 62.100 0.043 0.000 1.144 9 T CB -0.190 68.700 68.868 0.037 0.000 0.866 9 T HN 0.069 nan 8.240 nan 0.000 0.434 10 L N 1.874 123.141 121.223 0.073 0.000 2.013 10 L HA -0.088 4.251 4.340 -0.003 0.000 0.212 10 L C 2.329 179.240 176.870 0.069 0.000 1.073 10 L CA 1.692 56.581 54.840 0.081 0.000 0.753 10 L CB -1.665 40.465 42.059 0.118 0.000 0.890 10 L HN 0.263 nan 8.230 nan 0.000 0.432 11 N N -0.363 118.380 118.700 0.072 0.000 2.106 11 N HA -0.164 4.574 4.740 -0.003 0.000 0.188 11 N C 1.441 176.976 175.510 0.042 0.000 1.029 11 N CA 1.246 54.332 53.050 0.060 0.000 0.848 11 N CB 0.043 38.566 38.487 0.059 0.000 1.007 11 N HN 0.250 nan 8.380 nan 0.000 0.423 12 D N -0.341 120.081 120.400 0.037 0.000 2.117 12 D HA -0.087 4.552 4.640 -0.003 0.000 0.197 12 D C 1.334 177.649 176.300 0.025 0.000 0.987 12 D CA 1.033 55.050 54.000 0.027 0.000 0.829 12 D CB -0.539 40.275 40.800 0.023 0.000 0.961 12 D HN 0.381 nan 8.370 nan 0.000 0.460 13 N N -0.234 118.483 118.700 0.028 0.000 2.331 13 N HA -0.054 4.684 4.740 -0.003 0.000 0.180 13 N C 1.516 177.040 175.510 0.023 0.000 1.019 13 N CA 0.046 53.109 53.050 0.023 0.000 0.881 13 N CB 0.049 38.550 38.487 0.023 0.000 0.972 13 N HN -0.017 nan 8.380 nan 0.000 0.435 14 L N 1.447 122.687 121.223 0.029 0.000 2.093 14 L HA -0.049 4.289 4.340 -0.003 0.000 0.208 14 L C 1.606 178.490 176.870 0.023 0.000 1.085 14 L CA 1.647 56.504 54.840 0.028 0.000 0.755 14 L CB -0.261 41.819 42.059 0.036 0.000 0.904 14 L HN 0.039 nan 8.230 nan 0.000 0.435 15 K N -1.430 118.983 120.400 0.023 0.000 2.026 15 K HA -0.119 4.199 4.320 -0.003 0.000 0.208 15 K C 1.952 178.560 176.600 0.015 0.000 1.048 15 K CA 1.483 57.781 56.287 0.018 0.000 0.929 15 K CB -0.451 32.060 32.500 0.018 0.000 0.713 15 K HN 0.167 nan 8.250 nan 0.000 0.439 16 V N 2.279 122.201 119.914 0.014 0.000 2.231 16 V HA -0.310 3.808 4.120 -0.003 0.000 0.250 16 V C 2.271 178.371 176.094 0.010 0.000 1.058 16 V CA 1.961 64.267 62.300 0.011 0.000 1.022 16 V CB -0.507 31.322 31.823 0.010 0.000 0.640 16 V HN 0.274 nan 8.190 nan 0.000 0.445 17 I N 0.192 120.768 120.570 0.011 0.000 2.145 17 I HA -0.344 3.825 4.170 -0.003 0.000 0.244 17 I C 2.682 178.805 176.117 0.010 0.000 1.075 17 I CA 2.370 63.676 61.300 0.010 0.000 1.332 17 I CB -0.578 37.430 38.000 0.013 0.000 1.033 17 I HN 0.535 nan 8.210 nan 0.000 0.410 18 E N 2.533 122.740 120.200 0.012 0.000 2.118 18 E HA -0.285 4.063 4.350 -0.003 0.000 0.195 18 E C 1.828 178.434 176.600 0.009 0.000 0.992 18 E CA 1.779 58.186 56.400 0.012 0.000 0.804 18 E CB -0.077 29.631 29.700 0.013 0.000 0.741 18 E HN 0.667 nan 8.360 nan 0.000 0.458 19 K N -0.207 120.198 120.400 0.009 0.000 2.373 19 K HA 0.416 4.735 4.320 -0.003 0.000 0.202 19 K C 0.316 176.919 176.600 0.006 0.000 1.025 19 K CA 0.132 56.423 56.287 0.007 0.000 1.115 19 K CB 0.753 33.257 32.500 0.007 0.000 0.858 19 K HN 0.075 nan 8.250 nan 0.000 0.525 20 A N 2.523 125.346 122.820 0.005 0.000 2.425 20 A HA 0.105 4.424 4.320 -0.003 0.000 0.242 20 A C -0.121 177.465 177.584 0.003 0.000 1.077 20 A CA 0.051 52.090 52.037 0.004 0.000 0.781 20 A CB 0.153 19.155 19.000 0.003 0.000 1.020 20 A HN 0.543 nan 8.150 nan 0.000 0.494 21 D N -1.045 119.356 120.400 0.002 0.000 2.623 21 D HA 0.212 4.850 4.640 -0.003 0.000 0.252 21 D C -0.551 175.749 176.300 0.000 0.000 1.294 21 D CA -0.195 53.806 54.000 0.001 0.000 0.824 21 D CB -0.736 40.065 40.800 0.001 0.000 1.070 21 D HN 0.638 nan 8.370 nan 0.000 0.487 22 N N -2.198 116.502 118.700 -0.001 0.000 2.636 22 N HA 0.467 5.206 4.740 -0.003 0.000 0.261 22 N C 0.408 175.916 175.510 -0.004 0.000 1.195 22 N CA -0.647 52.401 53.050 -0.003 0.000 0.902 22 N CB 1.303 39.788 38.487 -0.003 0.000 1.627 22 N HN -0.144 nan 8.380 nan 0.000 0.491 23 A N 1.345 124.162 122.820 -0.006 0.000 1.908 23 A HA -0.017 4.302 4.320 -0.003 0.000 0.218 23 A C 2.227 179.803 177.584 -0.012 0.000 1.181 23 A CA 2.249 54.281 52.037 -0.009 0.000 0.627 23 A CB -1.459 17.533 19.000 -0.013 0.000 0.818 23 A HN 0.940 nan 8.150 nan 0.000 0.445 24 A N -0.960 121.853 122.820 -0.012 0.000 1.908 24 A HA -0.272 4.046 4.320 -0.003 0.000 0.218 24 A C 2.190 179.767 177.584 -0.011 0.000 1.181 24 A CA 2.024 54.053 52.037 -0.013 0.000 0.627 24 A CB -0.644 18.349 19.000 -0.012 0.000 0.818 24 A HN 0.658 nan 8.150 nan 0.000 0.445 25 Q N -0.534 119.261 119.800 -0.007 0.000 2.124 25 Q HA -0.126 4.212 4.340 -0.003 0.000 0.202 25 Q C 1.933 177.930 176.000 -0.004 0.000 0.977 25 Q CA 1.938 57.739 55.803 -0.005 0.000 0.850 25 Q CB -0.182 28.555 28.738 -0.002 0.000 0.901 25 Q HN 0.461 nan 8.270 nan 0.000 0.429 26 V N 0.677 120.588 119.914 -0.005 0.000 2.379 26 V HA -0.217 3.901 4.120 -0.003 0.000 0.245 26 V C 2.051 178.140 176.094 -0.010 0.000 1.044 26 V CA 1.786 64.084 62.300 -0.004 0.000 1.036 26 V CB -0.463 31.360 31.823 -0.001 0.000 0.664 26 V HN 0.302 nan 8.190 nan 0.000 0.453 27 K N 0.250 120.640 120.400 -0.016 0.000 2.044 27 K HA -0.279 4.039 4.320 -0.003 0.000 0.210 27 K C 1.995 178.579 176.600 -0.026 0.000 1.049 27 K CA 2.233 58.504 56.287 -0.026 0.000 0.927 27 K CB -0.356 32.125 32.500 -0.030 0.000 0.713 27 K HN 0.477 nan 8.250 nan 0.000 0.443 28 D N 0.091 120.479 120.400 -0.019 0.000 2.144 28 D HA -0.087 4.552 4.640 -0.003 0.000 0.200 28 D C 1.741 178.034 176.300 -0.012 0.000 0.978 28 D CA 1.168 55.158 54.000 -0.016 0.000 0.833 28 D CB 0.087 40.880 40.800 -0.012 0.000 0.961 28 D HN 0.221 nan 8.370 nan 0.000 0.470 29 A N -0.007 122.809 122.820 -0.007 0.000 1.898 29 A HA -0.053 4.265 4.320 -0.003 0.000 0.216 29 A C 2.302 179.886 177.584 0.000 0.000 1.181 29 A CA 0.871 52.908 52.037 0.000 0.000 0.620 29 A CB -0.799 18.204 19.000 0.005 0.000 0.819 29 A HN 0.341 nan 8.150 nan 0.000 0.442 30 L N -0.530 120.689 121.223 -0.006 0.000 2.131 30 L HA -0.149 4.190 4.340 -0.003 0.000 0.210 30 L C 2.677 179.532 176.870 -0.024 0.000 1.092 30 L CA 1.608 56.442 54.840 -0.010 0.000 0.759 30 L CB -0.698 41.351 42.059 -0.017 0.000 0.903 30 L HN 0.344 nan 8.230 nan 0.000 0.435 31 T N -0.713 113.820 114.554 -0.034 0.000 2.777 31 T HA -0.160 4.188 4.350 -0.003 0.000 0.266 31 T C 1.910 176.597 174.700 -0.021 0.000 1.040 31 T CA 1.142 63.217 62.100 -0.042 0.000 1.141 31 T CB -0.032 68.810 68.868 -0.042 0.000 0.868 31 T HN 0.269 nan 8.240 nan 0.000 0.444 32 K N 0.683 121.078 120.400 -0.009 0.000 2.148 32 K HA 0.125 4.443 4.320 -0.003 0.000 0.204 32 K C 2.337 178.944 176.600 0.011 0.000 1.050 32 K CA 0.969 57.256 56.287 0.001 0.000 0.942 32 K CB -0.174 32.328 32.500 0.004 0.000 0.724 32 K HN 0.326 nan 8.250 nan 0.000 0.446 33 M N 0.259 119.869 119.600 0.017 0.000 2.117 33 M HA -0.155 4.323 4.480 -0.003 0.000 0.262 33 M C 2.446 178.770 176.300 0.040 0.000 1.065 33 M CA 1.619 56.940 55.300 0.036 0.000 1.114 33 M CB -0.403 32.221 32.600 0.040 0.000 1.361 33 M HN 0.210 nan 8.290 nan 0.000 0.408 34 A N 0.516 123.353 122.820 0.028 0.000 1.908 34 A HA -0.092 4.226 4.320 -0.003 0.000 0.218 34 A C 2.376 179.971 177.584 0.017 0.000 1.181 34 A CA 2.068 54.128 52.037 0.039 0.000 0.627 34 A CB -0.930 18.086 19.000 0.026 0.000 0.818 34 A HN 0.509 nan 8.150 nan 0.000 0.445 35 A N -0.263 122.559 122.820 0.004 0.000 1.898 35 A HA 0.210 4.528 4.320 -0.003 0.000 0.216 35 A C 2.523 180.099 177.584 -0.012 0.000 1.181 35 A CA 1.996 54.028 52.037 -0.007 0.000 0.620 35 A CB -1.050 17.946 19.000 -0.007 0.000 0.819 35 A HN 1.062 nan 8.150 nan 0.000 0.442 36 A N -0.027 122.793 122.820 0.001 0.000 1.908 36 A HA 0.116 4.434 4.320 -0.003 0.000 0.218 36 A C 2.508 180.076 177.584 -0.028 0.000 1.181 36 A CA 2.260 54.297 52.037 0.000 0.000 0.627 36 A CB -1.039 17.978 19.000 0.029 0.000 0.818 36 A HN 1.063 nan 8.150 nan 0.000 0.445 37 A N -0.297 122.526 122.820 0.005 0.000 1.898 37 A HA 0.197 4.515 4.320 -0.003 0.000 0.216 37 A C 2.492 179.994 177.584 -0.137 0.000 1.181 37 A CA 1.991 54.027 52.037 -0.002 0.000 0.620 37 A CB -0.971 18.114 19.000 0.143 0.000 0.819 37 A HN 1.072 nan 8.150 nan 0.000 0.442 38 A N -0.179 122.588 122.820 -0.087 0.000 1.933 38 A HA -0.172 4.146 4.320 -0.003 0.000 0.218 38 A C 1.808 179.359 177.584 -0.055 0.000 1.175 38 A CA 2.122 54.092 52.037 -0.113 0.000 0.628 38 A CB -0.644 18.300 19.000 -0.093 0.000 0.814 38 A HN 0.566 nan 8.150 nan 0.000 0.444 39 D N -0.293 120.067 120.400 -0.067 0.000 2.077 39 D HA -0.018 4.620 4.640 -0.003 0.000 0.196 39 D C 2.098 178.319 176.300 -0.132 0.000 0.986 39 D CA 1.717 55.682 54.000 -0.058 0.000 0.829 39 D CB -0.232 40.541 40.800 -0.045 0.000 0.983 39 D HN 0.311 nan 8.370 nan 0.000 0.453 40 A N -0.210 122.446 122.820 -0.273 0.000 1.978 40 A HA -0.151 4.167 4.320 -0.003 0.000 0.220 40 A C 2.053 179.240 177.584 -0.660 0.000 1.170 40 A CA 1.597 53.351 52.037 -0.471 0.000 0.636 40 A CB -1.581 17.016 19.000 -0.672 0.000 0.810 40 A HN 0.665 nan 8.150 nan 0.000 0.448 41 W N 2.038 122.786 121.300 -0.920 0.000 2.292 41 W HA -0.336 4.322 4.660 -0.003 0.000 0.304 41 W C 2.239 178.606 176.519 -0.252 0.000 1.228 41 W CA 2.667 59.627 57.345 -0.641 0.000 1.241 41 W CB -0.308 28.837 29.460 -0.525 0.000 1.142 41 W HN 0.434 nan 8.180 nan 0.000 0.520 42 S N -0.506 114.965 115.700 -0.382 0.000 2.575 42 S HA 0.470 4.938 4.470 -0.003 0.000 0.215 42 S C 0.939 175.391 174.600 -0.247 0.000 0.966 42 S CA -0.007 57.910 58.200 -0.471 0.000 0.911 42 S CB -0.686 62.337 63.200 -0.295 0.000 0.780 42 S HN 0.354 nan 8.310 nan 0.000 0.514 43 A N 1.285 124.033 122.820 -0.121 0.000 2.327 43 A HA 0.598 4.917 4.320 -0.003 0.000 0.255 43 A C 0.182 177.675 177.584 -0.151 0.000 1.099 43 A CA -0.202 51.792 52.037 -0.072 0.000 0.801 43 A CB 0.137 19.143 19.000 0.009 0.000 1.062 43 A HN 0.310 nan 8.150 nan 0.000 0.496 44 T N 2.968 117.392 114.554 -0.217 0.000 2.833 44 T HA 0.542 4.890 4.350 -0.003 0.000 0.297 44 T C -2.671 171.828 174.700 -0.336 0.000 1.015 44 T CA -0.690 61.201 62.100 -0.349 0.000 0.963 44 T CB 1.213 69.936 68.868 -0.242 0.000 0.955 44 T HN 0.583 nan 8.240 nan 0.000 0.449 45 P HA 0.276 nan 4.420 nan 0.000 0.275 45 P C -2.205 174.989 177.300 -0.177 0.000 1.227 45 P CA -1.536 61.388 63.100 -0.293 0.000 0.781 45 P CB 0.842 32.322 31.700 -0.366 0.000 0.906 46 P HA -0.226 nan 4.420 nan 0.000 0.219 46 P C 1.254 178.522 177.300 -0.053 0.000 1.161 46 P CA 2.176 65.244 63.100 -0.052 0.000 0.909 46 P CB -0.164 31.528 31.700 -0.013 0.000 0.793 47 K N -1.150 119.234 120.400 -0.027 0.000 2.442 47 K HA -0.028 4.290 4.320 -0.003 0.000 0.198 47 K C 1.295 177.874 176.600 -0.035 0.000 1.044 47 K CA 0.764 57.051 56.287 0.001 0.000 0.948 47 K CB -0.280 32.264 32.500 0.073 0.000 0.762 47 K HN 0.267 nan 8.250 nan 0.000 0.472 48 L N 0.029 121.179 121.223 -0.121 0.000 3.066 48 L HA 0.141 4.479 4.340 -0.003 0.000 0.265 48 L C 1.228 177.997 176.870 -0.169 0.000 1.232 48 L CA -0.089 54.648 54.840 -0.172 0.000 1.031 48 L CB 0.253 42.117 42.059 -0.325 0.000 1.379 48 L HN 0.092 nan 8.230 nan 0.000 0.563 49 E N 1.004 121.128 120.200 -0.126 0.000 2.072 49 E HA -0.187 4.161 4.350 -0.003 0.000 0.190 49 E C 1.131 177.680 176.600 -0.085 0.000 0.982 49 E CA 1.349 57.683 56.400 -0.109 0.000 0.803 49 E CB 0.119 29.768 29.700 -0.084 0.000 0.755 49 E HN 0.535 nan 8.360 nan 0.000 0.453 50 D N 0.918 121.279 120.400 -0.065 0.000 2.407 50 D HA -0.097 4.542 4.640 -0.003 0.000 0.234 50 D C 0.202 176.469 176.300 -0.056 0.000 1.029 50 D CA 0.715 54.685 54.000 -0.050 0.000 0.937 50 D CB 0.030 40.810 40.800 -0.034 0.000 0.882 50 D HN -0.106 nan 8.370 nan 0.000 0.531 51 K N 0.421 120.774 120.400 -0.079 0.000 2.267 51 K HA 0.318 4.636 4.320 -0.003 0.000 0.246 51 K C -0.023 176.519 176.600 -0.096 0.000 0.954 51 K CA -0.697 55.539 56.287 -0.085 0.000 0.824 51 K CB 2.084 34.522 32.500 -0.103 0.000 1.167 51 K HN 0.119 nan 8.250 nan 0.000 0.431 52 S N 0.727 116.375 115.700 -0.087 0.000 2.565 52 S HA 0.229 4.697 4.470 -0.003 0.000 0.274 52 S C -1.915 172.614 174.600 -0.118 0.000 1.309 52 S CA -0.989 57.160 58.200 -0.086 0.000 1.043 52 S CB 1.066 64.228 63.200 -0.064 0.000 0.939 52 S HN 0.260 nan 8.310 nan 0.000 0.504 53 P HA -0.096 nan 4.420 nan 0.000 0.226 53 P C 0.602 177.812 177.300 -0.150 0.000 1.146 53 P CA 1.127 64.154 63.100 -0.121 0.000 0.773 53 P CB -0.089 31.561 31.700 -0.084 0.000 0.772 54 D N -1.936 118.376 120.400 -0.146 0.000 2.363 54 D HA 0.005 4.643 4.640 -0.003 0.000 0.214 54 D C 0.149 176.246 176.300 -0.338 0.000 1.093 54 D CA -0.005 53.882 54.000 -0.188 0.000 0.837 54 D CB -0.300 40.498 40.800 -0.004 0.000 0.948 54 D HN 0.104 nan 8.370 nan 0.000 0.507 55 S N 0.971 116.492 115.700 -0.299 0.000 2.593 55 S HA 0.185 4.653 4.470 -0.003 0.000 0.269 55 S C -1.333 173.099 174.600 -0.280 0.000 1.334 55 S CA -0.813 57.262 58.200 -0.208 0.000 1.015 55 S CB 1.435 64.558 63.200 -0.129 0.000 0.912 55 S HN -0.107 nan 8.310 nan 0.000 0.541 56 P HA -0.036 nan 4.420 nan 0.000 0.221 56 P C 0.763 178.121 177.300 0.098 0.000 1.150 56 P CA 1.011 64.179 63.100 0.113 0.000 0.800 56 P CB 0.015 31.795 31.700 0.134 0.000 0.787 57 E N -0.802 119.416 120.200 0.030 0.000 2.106 57 E HA -0.078 4.270 4.350 -0.003 0.000 0.192 57 E C 2.131 178.649 176.600 -0.136 0.000 0.984 57 E CA 1.217 57.620 56.400 0.005 0.000 0.806 57 E CB -0.573 29.113 29.700 -0.023 0.000 0.750 57 E HN 0.108 nan 8.360 nan 0.000 0.458 58 M N -0.457 119.054 119.600 -0.149 0.000 2.288 58 M HA -0.029 4.450 4.480 -0.003 0.000 0.266 58 M C 1.724 178.066 176.300 0.071 0.000 1.072 58 M CA 1.474 56.707 55.300 -0.111 0.000 1.132 58 M CB -0.890 31.601 32.600 -0.182 0.000 1.386 58 M HN 0.279 nan 8.290 nan 0.000 0.432 59 H N -0.487 118.659 119.070 0.127 0.000 2.319 59 H HA -0.181 4.373 4.556 -0.003 0.000 0.299 59 H C 1.888 177.374 175.328 0.264 0.000 1.092 59 H CA 1.450 57.619 56.048 0.201 0.000 1.302 59 H CB -0.004 29.834 29.762 0.126 0.000 1.373 59 H HN 0.301 nan 8.280 nan 0.000 0.497 60 D N 0.095 120.699 120.400 0.341 0.000 2.092 60 D HA -0.189 4.449 4.640 -0.003 0.000 0.193 60 D C 1.973 178.484 176.300 0.351 0.000 0.994 60 D CA 0.940 55.145 54.000 0.342 0.000 0.828 60 D CB -0.351 40.686 40.800 0.394 0.000 0.963 60 D HN 0.206 nan 8.370 nan 0.000 0.450 61 F N 1.142 121.127 119.950 0.058 0.000 2.043 61 F HA -0.183 4.342 4.527 -0.003 0.000 0.297 61 F C 2.539 178.469 175.800 0.217 0.000 1.121 61 F CA 1.785 59.797 58.000 0.020 0.000 1.199 61 F CB -0.239 38.630 39.000 -0.219 0.000 0.968 61 F HN -0.160 nan 8.300 nan 0.000 0.478 62 R N -1.276 119.459 120.500 0.392 0.000 2.091 62 R HA -0.227 4.111 4.340 -0.003 0.000 0.238 62 R C 2.128 178.752 176.300 0.540 0.000 1.136 62 R CA 1.978 58.290 56.100 0.355 0.000 0.959 62 R CB -0.663 29.829 30.300 0.321 0.000 0.856 62 R HN 0.406 nan 8.270 nan 0.000 0.437 63 H N -1.126 118.282 119.070 0.563 0.000 2.502 63 H HA 0.070 4.624 4.556 -0.003 0.000 0.283 63 H C 1.888 177.418 175.328 0.337 0.000 1.015 63 H CA 1.133 57.581 56.048 0.667 0.000 1.298 63 H CB -0.092 29.928 29.762 0.431 0.000 1.411 63 H HN 0.323 nan 8.280 nan 0.000 0.556 64 G N -0.580 108.326 108.800 0.175 0.000 2.469 64 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.220 64 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.220 64 G C 1.246 175.985 174.900 -0.270 0.000 1.136 64 G CA 0.897 45.914 45.100 -0.138 0.000 0.759 64 G HN 0.387 nan 8.290 nan 0.000 0.562 65 F N -1.232 118.694 119.950 -0.039 0.000 2.335 65 F HA 0.180 4.706 4.527 -0.002 0.000 0.296 65 F C 2.530 178.270 175.800 -0.099 0.000 1.091 65 F CA 0.059 58.008 58.000 -0.085 0.000 1.399 65 F CB -0.026 38.922 39.000 -0.086 0.000 1.067 65 F HN 0.065 nan 8.300 nan 0.000 0.520 66 W N -0.378 120.921 121.300 -0.002 0.000 2.333 66 W HA -0.253 4.406 4.660 -0.002 0.000 0.316 66 W C 2.701 179.141 176.519 -0.132 0.000 1.215 66 W CA 1.456 58.687 57.345 -0.190 0.000 1.278 66 W CB -1.325 27.863 29.460 -0.452 0.000 1.154 66 W HN 0.043 nan 8.180 nan 0.000 0.486 67 C N 0.132 119.520 119.300 0.147 0.000 2.403 67 C HA -0.230 4.228 4.460 -0.003 0.000 0.277 67 C C 2.828 177.836 174.990 0.031 0.000 1.248 67 C CA 1.133 60.194 59.018 0.072 0.000 1.762 67 C CB -1.442 26.337 27.740 0.065 0.000 2.014 67 C HN 0.249 nan 8.230 nan 0.000 0.486 68 L N 0.814 122.042 121.223 0.009 0.000 1.994 68 L HA -0.023 4.316 4.340 -0.003 0.000 0.208 68 L C 2.237 179.142 176.870 0.058 0.000 1.071 68 L CA 2.015 56.862 54.840 0.012 0.000 0.745 68 L CB -0.640 41.415 42.059 -0.007 0.000 0.892 68 L HN 0.362 nan 8.230 nan 0.000 0.431 69 I N -0.740 119.868 120.570 0.064 0.000 2.264 69 I HA -0.261 3.907 4.170 -0.003 0.000 0.248 69 I C 2.465 178.609 176.117 0.045 0.000 1.111 69 I CA 1.228 62.567 61.300 0.065 0.000 1.382 69 I CB -1.215 36.768 38.000 -0.028 0.000 1.060 69 I HN 0.420 nan 8.210 nan 0.000 0.418 70 G N 0.395 109.198 108.800 0.005 0.000 2.459 70 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.217 70 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.217 70 G C 1.582 176.511 174.900 0.047 0.000 1.183 70 G CA 0.655 45.750 45.100 -0.009 0.000 0.776 70 G HN 0.426 nan 8.290 nan 0.000 0.552 71 Q N -0.295 119.535 119.800 0.051 0.000 2.172 71 Q HA 0.130 4.468 4.340 -0.003 0.000 0.200 71 Q C 2.594 178.641 176.000 0.078 0.000 0.964 71 Q CA 0.499 56.333 55.803 0.051 0.000 0.855 71 Q CB -0.109 28.646 28.738 0.030 0.000 0.918 71 Q HN 0.530 nan 8.270 nan 0.000 0.444 72 I N 0.208 120.841 120.570 0.105 0.000 2.163 72 I HA -0.320 3.848 4.170 -0.003 0.000 0.243 72 I C 2.216 178.411 176.117 0.130 0.000 1.085 72 I CA 1.333 62.700 61.300 0.111 0.000 1.347 72 I CB -0.376 37.699 38.000 0.125 0.000 1.044 72 I HN 0.346 nan 8.210 nan 0.000 0.408 73 H N 0.284 119.370 119.070 0.027 0.000 2.387 73 H HA -0.106 4.448 4.556 -0.003 0.000 0.299 73 H C 2.377 177.741 175.328 0.060 0.000 1.090 73 H CA 1.177 57.249 56.048 0.041 0.000 1.332 73 H CB 0.063 29.844 29.762 0.032 0.000 1.386 73 H HN 0.387 nan 8.280 nan 0.000 0.516 74 A N 1.347 124.264 122.820 0.161 0.000 1.892 74 A HA -0.183 4.135 4.320 -0.003 0.000 0.218 74 A C 2.628 180.272 177.584 0.100 0.000 1.188 74 A CA 1.814 53.906 52.037 0.091 0.000 0.631 74 A CB -0.784 18.243 19.000 0.045 0.000 0.822 74 A HN 0.459 nan 8.150 nan 0.000 0.447 75 A N -0.970 121.897 122.820 0.079 0.000 1.968 75 A HA 0.128 4.446 4.320 -0.003 0.000 0.217 75 A C 2.145 179.759 177.584 0.051 0.000 1.169 75 A CA 1.156 53.227 52.037 0.058 0.000 0.638 75 A CB -0.435 18.589 19.000 0.040 0.000 0.812 75 A HN 0.489 nan 8.150 nan 0.000 0.446 76 L N -1.276 119.972 121.223 0.041 0.000 2.093 76 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 76 L C 2.617 179.501 176.870 0.023 0.000 1.085 76 L CA 1.627 56.466 54.840 -0.002 0.000 0.755 76 L CB -0.549 41.462 42.059 -0.080 0.000 0.904 76 L HN 0.588 nan 8.230 nan 0.000 0.435 77 H N 0.163 119.226 119.070 -0.012 0.000 2.319 77 H HA -0.200 4.354 4.556 -0.003 0.000 0.299 77 H C 2.306 177.634 175.328 -0.001 0.000 1.092 77 H CA 2.021 58.069 56.048 -0.000 0.000 1.302 77 H CB 0.096 29.870 29.762 0.019 0.000 1.373 77 H HN 0.325 nan 8.280 nan 0.000 0.497 78 L N -0.071 121.233 121.223 0.135 0.000 2.093 78 L HA -0.116 4.222 4.340 -0.003 0.000 0.208 78 L C 3.085 179.965 176.870 0.017 0.000 1.085 78 L CA 0.873 55.757 54.840 0.074 0.000 0.755 78 L CB -0.458 41.642 42.059 0.069 0.000 0.904 78 L HN 0.234 nan 8.230 nan 0.000 0.435 79 A N 0.542 123.367 122.820 0.008 0.000 1.877 79 A HA -0.259 4.059 4.320 -0.003 0.000 0.216 79 A C 1.993 179.557 177.584 -0.033 0.000 1.186 79 A CA 2.266 54.296 52.037 -0.011 0.000 0.620 79 A CB -0.905 18.088 19.000 -0.012 0.000 0.822 79 A HN 0.505 nan 8.150 nan 0.000 0.443 80 N N -0.216 118.447 118.700 -0.061 0.000 2.348 80 N HA -0.136 4.603 4.740 -0.003 0.000 0.185 80 N C 1.039 176.498 175.510 -0.086 0.000 1.019 80 N CA 1.220 54.217 53.050 -0.090 0.000 0.880 80 N CB -0.102 38.298 38.487 -0.145 0.000 0.965 80 N HN 0.639 nan 8.380 nan 0.000 0.437 81 E N -0.576 119.580 120.200 -0.074 0.000 2.437 81 E HA 0.124 4.473 4.350 -0.003 0.000 0.189 81 E C 0.884 177.469 176.600 -0.025 0.000 1.054 81 E CA -0.030 56.341 56.400 -0.050 0.000 0.874 81 E CB 0.416 30.097 29.700 -0.033 0.000 1.011 81 E HN 0.382 nan 8.360 nan 0.000 0.474 82 G N 2.397 111.183 108.800 -0.023 0.000 2.168 82 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.263 82 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.263 82 G C 0.255 175.152 174.900 -0.005 0.000 0.977 82 G CA 0.183 45.274 45.100 -0.014 0.000 0.659 82 G HN 0.212 nan 8.290 nan 0.000 0.533 83 K N 0.969 121.369 120.400 -0.001 0.000 2.142 83 K HA 0.444 4.762 4.320 -0.003 0.000 0.250 83 K C 1.646 178.250 176.600 0.008 0.000 1.148 83 K CA -0.281 56.010 56.287 0.007 0.000 1.040 83 K CB 0.984 33.493 32.500 0.016 0.000 1.569 83 K HN 0.130 nan 8.250 nan 0.000 0.361 84 V N 2.178 122.095 119.914 0.005 0.000 2.295 84 V HA -0.265 3.854 4.120 -0.003 0.000 0.246 84 V C 1.999 178.097 176.094 0.008 0.000 1.049 84 V CA 1.668 63.971 62.300 0.005 0.000 1.024 84 V CB -0.237 31.588 31.823 0.003 0.000 0.648 84 V HN 0.613 nan 8.190 nan 0.000 0.447 85 K N -0.427 119.978 120.400 0.008 0.000 2.155 85 K HA -0.113 4.205 4.320 -0.003 0.000 0.203 85 K C 2.149 178.756 176.600 0.011 0.000 1.052 85 K CA 1.158 57.450 56.287 0.009 0.000 0.948 85 K CB -0.083 32.421 32.500 0.007 0.000 0.728 85 K HN 0.531 nan 8.250 nan 0.000 0.448 86 E N 0.262 120.470 120.200 0.013 0.000 2.152 86 E HA -0.107 4.242 4.350 -0.003 0.000 0.192 86 E C 1.917 178.530 176.600 0.021 0.000 0.983 86 E CA 0.752 57.163 56.400 0.017 0.000 0.818 86 E CB 0.066 29.778 29.700 0.021 0.000 0.758 86 E HN 0.291 nan 8.360 nan 0.000 0.467 87 A N 1.006 123.838 122.820 0.020 0.000 1.929 87 A HA -0.204 4.114 4.320 -0.003 0.000 0.216 87 A C 2.008 179.603 177.584 0.018 0.000 1.176 87 A CA 1.083 53.133 52.037 0.022 0.000 0.628 87 A CB -0.279 18.732 19.000 0.017 0.000 0.816 87 A HN 0.136 nan 8.150 nan 0.000 0.444 88 Q N -0.460 119.348 119.800 0.014 0.000 2.050 88 Q HA -0.103 4.235 4.340 -0.003 0.000 0.202 88 Q C 2.462 178.471 176.000 0.014 0.000 0.980 88 Q CA 1.433 57.244 55.803 0.013 0.000 0.840 88 Q CB -0.445 28.300 28.738 0.011 0.000 0.898 88 Q HN 0.663 nan 8.270 nan 0.000 0.424 89 A N 1.206 124.034 122.820 0.013 0.000 1.903 89 A HA -0.265 4.053 4.320 -0.003 0.000 0.219 89 A C 2.274 179.867 177.584 0.014 0.000 1.191 89 A CA 2.046 54.091 52.037 0.013 0.000 0.638 89 A CB -0.992 18.015 19.000 0.012 0.000 0.823 89 A HN 0.443 nan 8.150 nan 0.000 0.451 90 A N -0.842 121.988 122.820 0.018 0.000 2.014 90 A HA 0.315 4.633 4.320 -0.003 0.000 0.218 90 A C 2.399 179.995 177.584 0.020 0.000 1.163 90 A CA 1.663 53.712 52.037 0.020 0.000 0.652 90 A CB -0.757 18.259 19.000 0.026 0.000 0.808 90 A HN 1.069 nan 8.150 nan 0.000 0.449 91 A N -0.238 122.594 122.820 0.020 0.000 1.968 91 A HA -0.073 4.246 4.320 -0.003 0.000 0.217 91 A C 1.874 179.468 177.584 0.017 0.000 1.169 91 A CA 1.421 53.470 52.037 0.020 0.000 0.638 91 A CB -0.314 18.698 19.000 0.019 0.000 0.812 91 A HN 0.419 nan 8.150 nan 0.000 0.446 92 E N 0.275 120.484 120.200 0.015 0.000 2.058 92 E HA -0.203 4.145 4.350 -0.003 0.000 0.194 92 E C 2.066 178.672 176.600 0.010 0.000 0.997 92 E CA 1.201 57.608 56.400 0.013 0.000 0.801 92 E CB -0.403 29.304 29.700 0.011 0.000 0.746 92 E HN 0.611 nan 8.360 nan 0.000 0.450 93 Q N 0.365 120.170 119.800 0.009 0.000 2.226 93 Q HA -0.081 4.257 4.340 -0.003 0.000 0.204 93 Q C 2.532 178.532 176.000 0.001 0.000 0.975 93 Q CA 0.580 56.386 55.803 0.005 0.000 0.866 93 Q CB -0.368 28.373 28.738 0.006 0.000 0.915 93 Q HN 0.382 nan 8.270 nan 0.000 0.440 94 L N 0.477 121.703 121.223 0.004 0.000 2.081 94 L HA -0.240 4.098 4.340 -0.003 0.000 0.212 94 L C 2.233 179.092 176.870 -0.017 0.000 1.080 94 L CA 1.389 56.227 54.840 -0.003 0.000 0.754 94 L CB -0.497 41.567 42.059 0.009 0.000 0.893 94 L HN 0.165 nan 8.230 nan 0.000 0.433 95 K N -0.577 119.819 120.400 -0.006 0.000 2.211 95 K HA -0.127 4.191 4.320 -0.003 0.000 0.204 95 K C 2.022 178.609 176.600 -0.023 0.000 1.047 95 K CA 1.550 57.834 56.287 -0.006 0.000 0.935 95 K CB -0.292 32.215 32.500 0.012 0.000 0.728 95 K HN 0.275 nan 8.250 nan 0.000 0.452 96 T N 0.499 115.039 114.554 -0.024 0.000 2.788 96 T HA -0.125 4.223 4.350 -0.003 0.000 0.268 96 T C 1.813 176.478 174.700 -0.058 0.000 1.044 96 T CA 1.769 63.850 62.100 -0.030 0.000 1.139 96 T CB -0.281 68.575 68.868 -0.020 0.000 0.867 96 T HN 0.301 nan 8.240 nan 0.000 0.454 97 T N 1.381 115.891 114.554 -0.074 0.000 2.812 97 T HA -0.097 4.251 4.350 -0.003 0.000 0.264 97 T C 2.372 176.946 174.700 -0.210 0.000 1.042 97 T CA 1.204 63.230 62.100 -0.122 0.000 1.140 97 T CB -0.726 68.074 68.868 -0.113 0.000 0.870 97 T HN 0.481 nan 8.240 nan 0.000 0.445 98 C N 1.964 121.142 119.300 -0.204 0.000 2.413 98 C HA -0.112 4.346 4.460 -0.003 0.000 0.277 98 C C 2.656 177.409 174.990 -0.395 0.000 1.228 98 C CA 0.624 59.441 59.018 -0.335 0.000 1.731 98 C CB -1.603 26.067 27.740 -0.117 0.000 2.042 98 C HN 0.637 nan 8.230 nan 0.000 0.468 99 N N 1.186 119.810 118.700 -0.127 0.000 2.120 99 N HA -0.101 4.638 4.740 -0.003 0.000 0.188 99 N C 1.921 177.393 175.510 -0.063 0.000 1.024 99 N CA 1.293 54.327 53.050 -0.027 0.000 0.852 99 N CB -0.243 38.246 38.487 0.003 0.000 1.003 99 N HN 0.553 nan 8.380 nan 0.000 0.424 100 A N 0.493 123.253 122.820 -0.099 0.000 1.877 100 A HA -0.193 4.125 4.320 -0.003 0.000 0.216 100 A C 2.517 180.026 177.584 -0.126 0.000 1.186 100 A CA 1.221 53.202 52.037 -0.093 0.000 0.620 100 A CB -1.218 17.736 19.000 -0.076 0.000 0.822 100 A HN 0.558 nan 8.150 nan 0.000 0.443 101 C N -0.636 118.559 119.300 -0.175 0.000 2.429 101 C HA -0.118 4.340 4.460 -0.003 0.000 0.277 101 C C 2.572 177.543 174.990 -0.031 0.000 1.262 101 C CA 1.412 60.354 59.018 -0.126 0.000 1.733 101 C CB -1.677 25.920 27.740 -0.239 0.000 2.010 101 C HN 0.744 nan 8.230 nan 0.000 0.483 102 H N -0.738 118.332 119.070 -0.001 0.000 2.387 102 H HA -0.164 4.390 4.556 -0.003 0.000 0.299 102 H C 2.299 177.614 175.328 -0.022 0.000 1.090 102 H CA 1.700 57.762 56.048 0.023 0.000 1.332 102 H CB -0.090 29.685 29.762 0.021 0.000 1.386 102 H HN 0.444 nan 8.280 nan 0.000 0.516 103 Q N 1.495 121.320 119.800 0.042 0.000 2.061 103 Q HA -0.138 4.200 4.340 -0.003 0.000 0.204 103 Q C 1.709 177.643 176.000 -0.110 0.000 0.984 103 Q CA 1.729 57.517 55.803 -0.027 0.000 0.846 103 Q CB 0.144 28.852 28.738 -0.049 0.000 0.902 103 Q HN 0.373 nan 8.270 nan 0.000 0.421 104 K N -1.904 118.325 120.400 -0.285 0.000 2.243 104 K HA -0.022 4.296 4.320 -0.003 0.000 0.201 104 K C 0.994 177.262 176.600 -0.554 0.000 1.051 104 K CA 1.084 57.008 56.287 -0.605 0.000 0.970 104 K CB 0.289 32.069 32.500 -1.200 0.000 0.755 104 K HN 0.330 nan 8.250 nan 0.000 0.465 105 Y N -0.871 119.509 120.300 0.132 0.000 2.476 105 Y HA 0.217 4.766 4.550 -0.002 0.000 0.261 105 Y C 1.015 177.009 175.900 0.157 0.000 1.077 105 Y CA -0.898 57.294 58.100 0.154 0.000 1.240 105 Y CB 0.678 39.290 38.460 0.252 0.000 1.317 105 Y HN -0.165 nan 8.280 nan 0.000 0.540 106 R N 0.000 120.666 120.500 0.277 0.000 2.786 106 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 106 R CA 0.000 56.219 56.100 0.199 0.000 0.921 106 R CB 0.000 30.387 30.300 0.145 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535