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 1bja_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKVTYIIKAS NDVLNEKTAT ILITIAKKDF ITAAEVREVH PDLGNAVVNS DATA SEQUENCE NIGVLIKKGL VEKSGDGLII TGEAQDIISN AATLYAQENA PELLK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.595 174.600 -0.008 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 2 S CB 0.000 63.216 63.200 0.026 0.000 0.593 3 K N 3.620 123.998 120.400 -0.036 0.000 3.006 3 K HA 0.217 4.537 4.320 -0.000 0.000 0.262 3 K C 1.478 178.132 176.600 0.090 0.000 1.289 3 K CA 0.219 56.523 56.287 0.028 0.000 1.245 3 K CB -0.524 31.917 32.500 -0.098 0.000 1.614 3 K HN 0.589 nan 8.250 nan 0.000 0.322 4 V N -2.971 116.966 119.914 0.039 0.000 2.759 4 V HA -0.177 3.943 4.120 -0.000 0.000 0.256 4 V C 1.580 177.675 176.094 0.002 0.000 1.080 4 V CA 1.545 63.858 62.300 0.021 0.000 1.101 4 V CB -0.727 31.097 31.823 0.002 0.000 0.698 4 V HN 0.318 nan 8.190 nan 0.000 0.477 5 T N 0.229 114.756 114.554 -0.044 0.000 2.746 5 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 5 T C 1.688 176.273 174.700 -0.191 0.000 1.039 5 T CA 2.362 64.372 62.100 -0.151 0.000 1.142 5 T CB -0.458 68.255 68.868 -0.259 0.000 0.866 5 T HN 0.637 nan 8.240 nan 0.000 0.444 6 Y N 1.009 121.313 120.300 0.006 0.000 2.224 6 Y HA -0.047 4.503 4.550 -0.000 0.000 0.289 6 Y C 2.367 178.269 175.900 0.003 0.000 1.146 6 Y CA 0.408 58.517 58.100 0.016 0.000 1.182 6 Y CB -0.441 38.037 38.460 0.030 0.000 0.983 6 Y HN 0.169 nan 8.280 nan 0.000 0.524 7 I N -0.002 120.645 120.570 0.128 0.000 2.163 7 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 7 I C 2.285 178.421 176.117 0.031 0.000 1.081 7 I CA 1.554 62.893 61.300 0.065 0.000 1.353 7 I CB -1.282 36.740 38.000 0.037 0.000 1.054 7 I HN 0.247 nan 8.210 nan 0.000 0.407 8 I N 0.546 121.121 120.570 0.008 0.000 2.335 8 I HA -0.313 3.857 4.170 -0.000 0.000 0.251 8 I C 2.681 178.794 176.117 -0.006 0.000 1.129 8 I CA 1.260 62.556 61.300 -0.008 0.000 1.402 8 I CB -0.403 37.582 38.000 -0.024 0.000 1.069 8 I HN 0.274 nan 8.210 nan 0.000 0.424 9 K N 1.507 121.905 120.400 -0.004 0.000 1.991 9 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 9 K C 2.193 178.806 176.600 0.022 0.000 1.045 9 K CA 1.586 57.873 56.287 0.001 0.000 0.937 9 K CB -0.178 32.319 32.500 -0.006 0.000 0.720 9 K HN 0.261 nan 8.250 nan 0.000 0.438 10 A N 1.095 123.941 122.820 0.044 0.000 2.076 10 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 10 A C 1.905 179.503 177.584 0.024 0.000 1.160 10 A CA 2.057 54.119 52.037 0.041 0.000 0.653 10 A CB -0.522 18.510 19.000 0.054 0.000 0.801 10 A HN 0.532 nan 8.150 nan 0.000 0.455 11 S N -0.612 115.098 115.700 0.017 0.000 2.631 11 S HA -0.003 4.467 4.470 -0.000 0.000 0.217 11 S C 0.811 175.413 174.600 0.004 0.000 0.958 11 S CA 0.494 58.699 58.200 0.008 0.000 0.920 11 S CB -0.727 62.475 63.200 0.004 0.000 0.776 11 S HN 0.586 nan 8.310 nan 0.000 0.517 12 N N 2.206 120.909 118.700 0.005 0.000 2.696 12 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 12 N C -0.970 174.538 175.510 -0.003 0.000 1.090 12 N CA 1.295 54.346 53.050 0.001 0.000 0.716 12 N CB -1.573 36.915 38.487 0.002 0.000 1.020 12 N HN 0.719 nan 8.380 nan 0.000 0.548 13 D N -2.387 118.009 120.400 -0.005 0.000 2.981 13 D HA -0.181 4.459 4.640 -0.000 0.000 0.223 13 D C 1.209 177.504 176.300 -0.009 0.000 1.151 13 D CA 1.025 55.020 54.000 -0.009 0.000 0.827 13 D CB -1.468 39.325 40.800 -0.011 0.000 1.101 13 D HN 0.474 nan 8.370 nan 0.000 0.426 14 V N -2.774 117.136 119.914 -0.007 0.000 2.788 14 V HA 0.071 4.191 4.120 -0.000 0.000 0.251 14 V C 1.243 177.331 176.094 -0.010 0.000 1.068 14 V CA 0.609 62.904 62.300 -0.008 0.000 1.090 14 V CB -0.027 31.793 31.823 -0.006 0.000 0.710 14 V HN 0.193 nan 8.190 nan 0.000 0.467 15 L N 2.840 124.056 121.223 -0.011 0.000 2.312 15 L HA 0.456 4.796 4.340 -0.000 0.000 0.281 15 L C 0.175 177.035 176.870 -0.018 0.000 1.070 15 L CA -0.406 54.426 54.840 -0.015 0.000 0.805 15 L CB 1.181 43.232 42.059 -0.013 0.000 1.174 15 L HN 0.506 nan 8.230 nan 0.000 0.434 16 N N 0.816 119.503 118.700 -0.022 0.000 2.643 16 N HA 0.137 4.877 4.740 -0.000 0.000 0.305 16 N C 0.330 175.824 175.510 -0.027 0.000 1.283 16 N CA -0.697 52.340 53.050 -0.023 0.000 0.946 16 N CB 0.395 38.869 38.487 -0.023 0.000 1.149 16 N HN 0.411 nan 8.380 nan 0.000 0.600 17 E N -0.634 119.550 120.200 -0.027 0.000 2.268 17 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 17 E C 0.938 177.514 176.600 -0.040 0.000 0.995 17 E CA 1.291 57.675 56.400 -0.027 0.000 0.836 17 E CB -0.098 29.589 29.700 -0.020 0.000 0.763 17 E HN 0.538 nan 8.360 nan 0.000 0.491 18 K N -0.377 119.993 120.400 -0.050 0.000 2.141 18 K HA 0.061 4.381 4.320 -0.000 0.000 0.202 18 K C 2.260 178.799 176.600 -0.101 0.000 1.045 18 K CA 1.215 57.453 56.287 -0.082 0.000 0.971 18 K CB -0.257 32.202 32.500 -0.068 0.000 0.795 18 K HN 0.036 nan 8.250 nan 0.000 0.459 19 T N 0.930 115.443 114.554 -0.068 0.000 2.915 19 T HA -0.024 4.326 4.350 -0.000 0.000 0.269 19 T C 1.823 176.491 174.700 -0.054 0.000 1.071 19 T CA 1.113 63.176 62.100 -0.060 0.000 1.132 19 T CB -0.098 68.746 68.868 -0.040 0.000 0.878 19 T HN 0.277 nan 8.240 nan 0.000 0.479 20 A N -0.003 122.789 122.820 -0.046 0.000 1.872 20 A HA 0.007 4.327 4.320 -0.000 0.000 0.214 20 A C 2.560 180.125 177.584 -0.032 0.000 1.187 20 A CA 2.158 54.177 52.037 -0.029 0.000 0.614 20 A CB -1.357 17.633 19.000 -0.017 0.000 0.826 20 A HN 0.512 nan 8.150 nan 0.000 0.442 21 T N -0.531 113.991 114.554 -0.053 0.000 2.867 21 T HA -0.035 4.315 4.350 -0.000 0.000 0.268 21 T C 1.733 176.384 174.700 -0.082 0.000 1.057 21 T CA 1.432 63.510 62.100 -0.036 0.000 1.136 21 T CB -0.484 68.362 68.868 -0.036 0.000 0.874 21 T HN 0.369 nan 8.240 nan 0.000 0.466 22 I N 0.625 121.081 120.570 -0.191 0.000 2.315 22 I HA -0.057 4.113 4.170 -0.000 0.000 0.248 22 I C 2.273 178.369 176.117 -0.035 0.000 1.117 22 I CA 0.646 61.856 61.300 -0.151 0.000 1.404 22 I CB -0.332 37.571 38.000 -0.163 0.000 1.071 22 I HN 0.261 nan 8.210 nan 0.000 0.419 23 L N 1.171 122.373 121.223 -0.034 0.000 2.042 23 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 23 L C 2.373 179.242 176.870 -0.002 0.000 1.076 23 L CA 1.885 56.715 54.840 -0.016 0.000 0.749 23 L CB -0.399 41.650 42.059 -0.017 0.000 0.893 23 L HN 0.107 nan 8.230 nan 0.000 0.432 24 I N -1.347 119.228 120.570 0.009 0.000 2.252 24 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 24 I C 2.316 178.447 176.117 0.023 0.000 1.102 24 I CA 1.625 62.932 61.300 0.012 0.000 1.385 24 I CB -2.208 35.802 38.000 0.016 0.000 1.064 24 I HN 0.253 nan 8.210 nan 0.000 0.414 25 T N 1.982 116.574 114.554 0.064 0.000 2.720 25 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 25 T C 2.110 176.829 174.700 0.032 0.000 1.037 25 T CA 1.482 63.625 62.100 0.071 0.000 1.144 25 T CB -0.334 68.635 68.868 0.169 0.000 0.864 25 T HN 0.248 nan 8.240 nan 0.000 0.444 26 I N 1.249 121.832 120.570 0.021 0.000 2.315 26 I HA -0.094 4.076 4.170 -0.000 0.000 0.248 26 I C 2.843 178.942 176.117 -0.029 0.000 1.117 26 I CA 0.862 62.160 61.300 -0.003 0.000 1.404 26 I CB -0.401 37.596 38.000 -0.006 0.000 1.071 26 I HN 0.178 nan 8.210 nan 0.000 0.419 27 A N 0.297 123.102 122.820 -0.025 0.000 1.972 27 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 27 A C 2.315 179.874 177.584 -0.042 0.000 1.169 27 A CA 1.596 53.611 52.037 -0.037 0.000 0.635 27 A CB -0.389 18.596 19.000 -0.026 0.000 0.810 27 A HN 0.312 nan 8.150 nan 0.000 0.446 28 K N -1.294 119.089 120.400 -0.029 0.000 2.305 28 K HA 0.063 4.383 4.320 -0.000 0.000 0.199 28 K C 0.348 176.930 176.600 -0.030 0.000 1.047 28 K CA 0.667 56.938 56.287 -0.026 0.000 0.976 28 K CB 0.101 32.592 32.500 -0.015 0.000 0.765 28 K HN 0.292 nan 8.250 nan 0.000 0.474 29 K N 1.534 121.913 120.400 -0.036 0.000 2.668 29 K HA 0.096 4.416 4.320 -0.000 0.000 0.246 29 K C -1.747 174.807 176.600 -0.075 0.000 0.976 29 K CA -0.563 55.703 56.287 -0.034 0.000 0.902 29 K CB 1.116 33.616 32.500 -0.001 0.000 1.172 29 K HN -0.119 nan 8.250 nan 0.000 0.452 30 D N 3.381 123.683 120.400 -0.164 0.000 2.493 30 D HA 0.006 4.646 4.640 -0.000 0.000 0.240 30 D C 0.307 176.433 176.300 -0.290 0.000 1.142 30 D CA 0.732 54.472 54.000 -0.433 0.000 0.872 30 D CB 0.040 40.399 40.800 -0.736 0.000 1.173 30 D HN 0.546 nan 8.370 nan 0.000 0.467 31 F N -1.468 118.485 119.950 0.005 0.000 2.953 31 F HA -0.272 4.255 4.527 0.000 0.000 0.292 31 F C 0.950 176.754 175.800 0.006 0.000 0.747 31 F CA -0.174 57.829 58.000 0.005 0.000 1.222 31 F CB -2.304 36.699 39.000 0.004 0.000 1.457 31 F HN 0.395 nan 8.300 nan 0.000 0.383 32 I N 1.554 122.195 120.570 0.118 0.000 2.948 32 I HA 0.161 4.331 4.170 -0.000 0.000 0.290 32 I C 1.221 177.384 176.117 0.077 0.000 1.226 32 I CA 0.814 62.163 61.300 0.082 0.000 1.413 32 I CB 0.736 38.762 38.000 0.043 0.000 1.352 32 I HN 0.312 nan 8.210 nan 0.000 0.597 33 T N 3.457 118.048 114.554 0.062 0.000 2.936 33 T HA 0.539 4.889 4.350 -0.000 0.000 0.282 33 T C 0.906 175.631 174.700 0.042 0.000 1.003 33 T CA -0.252 61.879 62.100 0.051 0.000 1.005 33 T CB 1.630 70.523 68.868 0.042 0.000 1.097 33 T HN 0.686 nan 8.240 nan 0.000 0.532 34 A N 0.655 123.496 122.820 0.036 0.000 1.933 34 A HA 0.199 4.519 4.320 -0.000 0.000 0.218 34 A C 2.546 180.150 177.584 0.034 0.000 1.175 34 A CA 1.712 53.769 52.037 0.032 0.000 0.628 34 A CB -1.493 17.522 19.000 0.025 0.000 0.814 34 A HN 1.213 nan 8.150 nan 0.000 0.444 35 A N -0.637 122.201 122.820 0.029 0.000 1.969 35 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 35 A C 2.001 179.602 177.584 0.028 0.000 1.169 35 A CA 1.681 53.734 52.037 0.026 0.000 0.635 35 A CB -0.381 18.631 19.000 0.021 0.000 0.810 35 A HN 0.655 nan 8.150 nan 0.000 0.445 36 E N -0.247 119.972 120.200 0.031 0.000 2.170 36 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 36 E C 1.749 178.373 176.600 0.040 0.000 0.981 36 E CA 0.870 57.287 56.400 0.028 0.000 0.830 36 E CB 0.012 29.728 29.700 0.026 0.000 0.775 36 E HN 0.336 nan 8.360 nan 0.000 0.470 37 V N 1.313 121.263 119.914 0.060 0.000 2.392 37 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 37 V C 2.342 178.526 176.094 0.150 0.000 1.059 37 V CA 1.872 64.239 62.300 0.112 0.000 1.051 37 V CB -0.534 31.347 31.823 0.095 0.000 0.658 37 V HN 0.243 nan 8.190 nan 0.000 0.455 38 R N -0.161 120.392 120.500 0.089 0.000 2.092 38 R HA -0.171 4.169 4.340 -0.000 0.000 0.231 38 R C 2.382 178.721 176.300 0.064 0.000 1.119 38 R CA 1.582 57.731 56.100 0.082 0.000 0.970 38 R CB -0.196 30.133 30.300 0.048 0.000 0.864 38 R HN 0.670 nan 8.270 nan 0.000 0.440 39 E N 0.874 121.093 120.200 0.033 0.000 2.216 39 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 39 E C 1.509 178.088 176.600 -0.035 0.000 0.988 39 E CA 0.911 57.314 56.400 0.004 0.000 0.834 39 E CB 0.348 30.048 29.700 0.000 0.000 0.772 39 E HN 0.251 nan 8.360 nan 0.000 0.479 40 V N -1.779 118.090 119.914 -0.075 0.000 3.623 40 V HA 0.129 4.249 4.120 -0.000 0.000 0.271 40 V C -0.025 175.794 176.094 -0.458 0.000 1.248 40 V CA 0.379 62.550 62.300 -0.215 0.000 1.156 40 V CB -0.672 31.013 31.823 -0.230 0.000 0.870 40 V HN 0.180 nan 8.190 nan 0.000 0.453 41 H N 1.270 120.339 119.070 -0.002 0.000 2.336 41 H HA 0.387 4.943 4.556 -0.000 0.000 0.230 41 H C -1.877 173.450 175.328 -0.001 0.000 1.426 41 H CA -1.483 54.563 56.048 -0.002 0.000 1.359 41 H CB 1.070 30.831 29.762 -0.003 0.000 1.555 41 H HN 0.215 nan 8.280 nan 0.000 0.512 42 P HA -0.212 nan 4.420 nan 0.000 0.218 42 P C 0.960 178.287 177.300 0.044 0.000 1.148 42 P CA 1.230 64.348 63.100 0.031 0.000 0.822 42 P CB 0.453 32.157 31.700 0.006 0.000 0.784 43 D N -0.216 120.218 120.400 0.056 0.000 2.239 43 D HA -0.149 4.491 4.640 -0.000 0.000 0.202 43 D C 0.994 177.322 176.300 0.047 0.000 0.993 43 D CA 0.831 54.862 54.000 0.051 0.000 0.874 43 D CB -0.536 40.303 40.800 0.064 0.000 0.922 43 D HN 0.276 nan 8.370 nan 0.000 0.464 44 L N 0.176 121.437 121.223 0.064 0.000 2.334 44 L HA 0.485 4.825 4.340 -0.000 0.000 0.272 44 L C 1.098 177.987 176.870 0.031 0.000 1.020 44 L CA -1.078 53.785 54.840 0.038 0.000 0.812 44 L CB 1.996 44.070 42.059 0.026 0.000 1.264 44 L HN -0.107 nan 8.230 nan 0.000 0.439 45 G N 0.284 109.093 108.800 0.016 0.000 2.491 45 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.238 45 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.238 45 G C 0.512 175.421 174.900 0.015 0.000 1.277 45 G CA -0.283 44.825 45.100 0.013 0.000 0.851 45 G HN 0.735 nan 8.290 nan 0.000 0.573 46 N N 1.247 119.956 118.700 0.015 0.000 2.166 46 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 46 N C 2.406 177.922 175.510 0.011 0.000 1.019 46 N CA 1.442 54.502 53.050 0.017 0.000 0.856 46 N CB -0.088 38.408 38.487 0.015 0.000 0.993 46 N HN 0.572 nan 8.380 nan 0.000 0.426 47 A N -0.159 122.664 122.820 0.007 0.000 2.123 47 A HA 0.079 4.399 4.320 -0.000 0.000 0.214 47 A C 2.252 179.835 177.584 -0.002 0.000 1.152 47 A CA 0.425 52.463 52.037 0.003 0.000 0.728 47 A CB -0.232 18.769 19.000 0.002 0.000 0.814 47 A HN 0.080 nan 8.150 nan 0.000 0.464 48 V N -0.476 119.436 119.914 -0.003 0.000 2.307 48 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 48 V C 2.552 178.635 176.094 -0.019 0.000 1.045 48 V CA 1.989 64.282 62.300 -0.011 0.000 1.024 48 V CB -0.693 31.124 31.823 -0.011 0.000 0.651 48 V HN 0.360 nan 8.190 nan 0.000 0.449 49 V N 0.863 120.768 119.914 -0.015 0.000 2.332 49 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 49 V C 2.359 178.444 176.094 -0.016 0.000 1.055 49 V CA 2.179 64.465 62.300 -0.023 0.000 1.038 49 V CB -0.866 30.959 31.823 0.003 0.000 0.651 49 V HN 0.586 nan 8.190 nan 0.000 0.450 50 N N 0.241 118.938 118.700 -0.004 0.000 2.120 50 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 50 N C 2.091 177.597 175.510 -0.007 0.000 1.024 50 N CA 1.777 54.826 53.050 -0.002 0.000 0.852 50 N CB -0.469 38.020 38.487 0.003 0.000 1.003 50 N HN 0.429 nan 8.380 nan 0.000 0.424 51 S N 1.381 117.075 115.700 -0.009 0.000 2.353 51 S HA -0.053 4.417 4.470 -0.000 0.000 0.222 51 S C 1.585 176.175 174.600 -0.016 0.000 1.035 51 S CA 0.912 59.105 58.200 -0.011 0.000 1.025 51 S CB -0.249 62.944 63.200 -0.012 0.000 0.902 51 S HN 0.403 nan 8.310 nan 0.000 0.440 52 N N 1.122 119.807 118.700 -0.025 0.000 2.396 52 N HA 0.119 4.859 4.740 -0.000 0.000 0.180 52 N C 1.624 177.116 175.510 -0.031 0.000 1.028 52 N CA 0.595 53.625 53.050 -0.033 0.000 0.893 52 N CB -0.223 38.233 38.487 -0.050 0.000 0.967 52 N HN 0.394 nan 8.380 nan 0.000 0.440 53 I N 0.606 121.161 120.570 -0.026 0.000 2.252 53 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 53 I C 2.434 178.544 176.117 -0.010 0.000 1.102 53 I CA 1.075 62.365 61.300 -0.017 0.000 1.385 53 I CB -0.514 37.482 38.000 -0.007 0.000 1.064 53 I HN 0.109 nan 8.210 nan 0.000 0.414 54 G N 0.453 109.248 108.800 -0.009 0.000 2.408 54 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 54 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 54 G C 1.684 176.579 174.900 -0.007 0.000 1.150 54 G CA 0.590 45.687 45.100 -0.005 0.000 0.776 54 G HN 0.241 nan 8.290 nan 0.000 0.542 55 V N 0.763 120.670 119.914 -0.011 0.000 2.594 55 V HA -0.074 4.046 4.120 -0.000 0.000 0.253 55 V C 2.759 178.846 176.094 -0.012 0.000 1.069 55 V CA 1.155 63.448 62.300 -0.012 0.000 1.082 55 V CB -0.252 31.562 31.823 -0.015 0.000 0.680 55 V HN 0.336 nan 8.190 nan 0.000 0.469 56 L N -1.114 120.101 121.223 -0.013 0.000 2.270 56 L HA 0.016 4.356 4.340 -0.000 0.000 0.210 56 L C 2.173 179.038 176.870 -0.008 0.000 1.104 56 L CA 1.076 55.909 54.840 -0.013 0.000 0.804 56 L CB -0.212 41.837 42.059 -0.016 0.000 0.937 56 L HN 0.258 nan 8.230 nan 0.000 0.450 57 I N -0.404 120.163 120.570 -0.005 0.000 2.500 57 I HA -0.216 3.954 4.170 -0.000 0.000 0.252 57 I C 2.280 178.396 176.117 -0.002 0.000 1.142 57 I CA 1.044 62.343 61.300 -0.002 0.000 1.451 57 I CB -0.052 37.949 38.000 0.001 0.000 1.093 57 I HN 0.091 nan 8.210 nan 0.000 0.430 58 K N 0.809 121.207 120.400 -0.003 0.000 2.525 58 K HA -0.026 4.294 4.320 -0.000 0.000 0.192 58 K C 1.552 178.150 176.600 -0.003 0.000 1.029 58 K CA 0.711 56.996 56.287 -0.003 0.000 1.029 58 K CB 0.225 32.723 32.500 -0.003 0.000 0.814 58 K HN 0.202 nan 8.250 nan 0.000 0.503 59 K N -1.516 118.882 120.400 -0.004 0.000 2.360 59 K HA 0.111 4.431 4.320 -0.000 0.000 0.196 59 K C 0.420 177.018 176.600 -0.004 0.000 1.049 59 K CA 0.587 56.872 56.287 -0.004 0.000 1.049 59 K CB 1.281 33.778 32.500 -0.006 0.000 0.881 59 K HN 0.230 nan 8.250 nan 0.000 0.542 60 G N 1.602 110.400 108.800 -0.003 0.000 2.140 60 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.211 60 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.211 60 G C 0.454 175.351 174.900 -0.004 0.000 1.013 60 G CA -0.045 45.053 45.100 -0.003 0.000 0.705 60 G HN 0.179 nan 8.290 nan 0.000 0.508 61 L N -1.305 119.914 121.223 -0.006 0.000 2.388 61 L HA 0.376 4.716 4.340 -0.000 0.000 0.209 61 L C 0.949 177.813 176.870 -0.011 0.000 1.061 61 L CA 0.479 55.314 54.840 -0.009 0.000 0.834 61 L CB 0.378 42.431 42.059 -0.010 0.000 1.029 61 L HN 0.148 nan 8.230 nan 0.000 0.473 62 V N 0.209 120.118 119.914 -0.008 0.000 2.823 62 V HA 0.360 4.480 4.120 -0.000 0.000 0.312 62 V C -0.714 175.379 176.094 -0.001 0.000 1.072 62 V CA -0.723 61.573 62.300 -0.008 0.000 0.937 62 V CB 2.110 33.929 31.823 -0.007 0.000 1.013 62 V HN 0.275 nan 8.190 nan 0.000 0.430 63 E N 2.438 122.640 120.200 0.003 0.000 2.343 63 E HA 0.572 4.922 4.350 -0.000 0.000 0.270 63 E C -1.470 175.143 176.600 0.023 0.000 0.895 63 E CA -1.186 55.221 56.400 0.012 0.000 0.767 63 E CB 2.486 32.193 29.700 0.013 0.000 1.248 63 E HN 0.642 nan 8.360 nan 0.000 0.440 64 K N 0.980 121.397 120.400 0.028 0.000 2.234 64 K HA 0.291 4.611 4.320 -0.000 0.000 0.282 64 K C -0.483 176.150 176.600 0.055 0.000 1.039 64 K CA -0.697 55.614 56.287 0.041 0.000 0.928 64 K CB 1.508 34.027 32.500 0.032 0.000 1.039 64 K HN 0.381 nan 8.250 nan 0.000 0.470 65 S N 2.773 118.525 115.700 0.086 0.000 2.528 65 S HA 0.417 4.887 4.470 -0.000 0.000 0.303 65 S C 0.858 175.501 174.600 0.072 0.000 1.123 65 S CA 0.379 58.639 58.200 0.100 0.000 1.138 65 S CB -0.259 63.055 63.200 0.190 0.000 0.984 65 S HN 1.015 nan 8.310 nan 0.000 0.474 66 G N 5.154 113.977 108.800 0.039 0.000 2.815 66 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.326 66 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.326 66 G C 0.577 175.492 174.900 0.025 0.000 1.191 66 G CA 0.972 46.084 45.100 0.019 0.000 0.965 66 G HN 0.663 nan 8.290 nan 0.000 0.564 67 D N 1.378 121.793 120.400 0.024 0.000 2.389 67 D HA 0.410 5.050 4.640 -0.000 0.000 0.206 67 D C 1.279 177.609 176.300 0.050 0.000 1.055 67 D CA 1.295 55.312 54.000 0.028 0.000 0.856 67 D CB -0.055 40.754 40.800 0.015 0.000 0.957 67 D HN 0.679 nan 8.370 nan 0.000 0.509 68 G N -0.154 108.695 108.800 0.082 0.000 2.461 68 G HA2 0.601 4.561 3.960 -0.000 0.000 0.329 68 G HA3 0.601 4.561 3.960 -0.000 0.000 0.329 68 G C -0.939 174.031 174.900 0.117 0.000 1.170 68 G CA -0.566 44.611 45.100 0.129 0.000 0.935 68 G HN 0.128 nan 8.290 nan 0.000 0.492 69 L N 0.295 121.575 121.223 0.095 0.000 2.329 69 L HA 0.683 5.023 4.340 -0.000 0.000 0.279 69 L C -0.548 176.327 176.870 0.008 0.000 1.014 69 L CA -0.674 54.195 54.840 0.048 0.000 0.814 69 L CB 1.995 44.072 42.059 0.030 0.000 1.257 69 L HN 0.375 nan 8.230 nan 0.000 0.424 70 I N 2.945 123.507 120.570 -0.014 0.000 2.827 70 I HA 0.427 4.597 4.170 -0.000 0.000 0.298 70 I C -0.714 175.372 176.117 -0.051 0.000 1.235 70 I CA -0.588 60.667 61.300 -0.076 0.000 1.021 70 I CB 2.557 40.490 38.000 -0.111 0.000 1.259 70 I HN 0.538 nan 8.210 nan 0.000 0.427 71 I N 2.766 123.296 120.570 -0.066 0.000 2.499 71 I HA 0.537 4.707 4.170 -0.000 0.000 0.296 71 I C 0.390 176.485 176.117 -0.037 0.000 0.992 71 I CA -0.186 61.089 61.300 -0.042 0.000 1.297 71 I CB 1.464 39.440 38.000 -0.041 0.000 1.410 71 I HN 0.611 nan 8.210 nan 0.000 0.507 72 T N 1.990 116.531 114.554 -0.023 0.000 2.788 72 T HA 0.324 4.674 4.350 -0.000 0.000 0.287 72 T C 1.328 176.018 174.700 -0.016 0.000 1.007 72 T CA -0.181 61.909 62.100 -0.016 0.000 1.005 72 T CB 1.192 70.054 68.868 -0.009 0.000 1.012 72 T HN 0.854 nan 8.240 nan 0.000 0.530 73 G N -0.607 108.186 108.800 -0.012 0.000 2.440 73 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 73 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 73 G C 1.280 176.175 174.900 -0.008 0.000 1.154 73 G CA 0.808 45.902 45.100 -0.010 0.000 0.767 73 G HN 0.897 nan 8.290 nan 0.000 0.552 74 E N 0.382 120.579 120.200 -0.006 0.000 2.065 74 E HA -0.230 4.120 4.350 -0.000 0.000 0.201 74 E C 2.903 179.501 176.600 -0.004 0.000 1.016 74 E CA 1.227 57.625 56.400 -0.004 0.000 0.818 74 E CB -0.261 29.438 29.700 -0.003 0.000 0.749 74 E HN 0.356 nan 8.360 nan 0.000 0.453 75 A N 0.729 123.544 122.820 -0.008 0.000 1.940 75 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 75 A C 2.061 179.640 177.584 -0.009 0.000 1.176 75 A CA 1.915 53.947 52.037 -0.009 0.000 0.631 75 A CB -0.548 18.443 19.000 -0.014 0.000 0.814 75 A HN 0.241 nan 8.150 nan 0.000 0.446 76 Q N -0.073 119.720 119.800 -0.012 0.000 2.435 76 Q HA -0.077 4.263 4.340 -0.000 0.000 0.207 76 Q C 0.920 176.917 176.000 -0.006 0.000 0.956 76 Q CA 1.558 57.353 55.803 -0.012 0.000 0.917 76 Q CB -0.338 28.390 28.738 -0.018 0.000 0.997 76 Q HN 0.600 nan 8.270 nan 0.000 0.497 77 D N -0.451 119.947 120.400 -0.002 0.000 2.137 77 D HA -0.035 4.605 4.640 -0.000 0.000 0.202 77 D C 1.647 177.951 176.300 0.008 0.000 0.970 77 D CA 0.970 54.971 54.000 0.002 0.000 0.837 77 D CB -0.031 40.771 40.800 0.003 0.000 0.981 77 D HN 0.335 nan 8.370 nan 0.000 0.475 78 I N 0.834 121.408 120.570 0.008 0.000 2.208 78 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 78 I C 2.240 178.367 176.117 0.018 0.000 1.097 78 I CA 0.657 61.965 61.300 0.014 0.000 1.363 78 I CB -0.134 37.872 38.000 0.010 0.000 1.051 78 I HN 0.029 nan 8.210 nan 0.000 0.413 79 I N -0.008 120.567 120.570 0.008 0.000 2.226 79 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 79 I C 2.713 178.834 176.117 0.006 0.000 1.100 79 I CA 1.540 62.842 61.300 0.004 0.000 1.374 79 I CB -0.798 37.197 38.000 -0.007 0.000 1.057 79 I HN 0.220 nan 8.210 nan 0.000 0.413 80 S N 0.545 116.248 115.700 0.006 0.000 2.395 80 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 80 S C 1.783 176.391 174.600 0.014 0.000 1.027 80 S CA 0.834 59.037 58.200 0.006 0.000 0.965 80 S CB -0.112 63.090 63.200 0.003 0.000 0.812 80 S HN 0.376 nan 8.310 nan 0.000 0.482 81 N N 1.968 120.680 118.700 0.021 0.000 2.025 81 N HA -0.085 4.655 4.740 -0.000 0.000 0.194 81 N C 1.935 177.475 175.510 0.050 0.000 1.044 81 N CA 1.582 54.652 53.050 0.033 0.000 0.851 81 N CB -0.853 37.655 38.487 0.035 0.000 1.036 81 N HN 0.445 nan 8.380 nan 0.000 0.422 82 A N 0.844 123.700 122.820 0.059 0.000 1.892 82 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 82 A C 2.326 179.929 177.584 0.031 0.000 1.188 82 A CA 2.477 54.570 52.037 0.092 0.000 0.631 82 A CB -0.959 18.094 19.000 0.089 0.000 0.822 82 A HN 0.397 nan 8.150 nan 0.000 0.447 83 A N -1.637 121.188 122.820 0.007 0.000 2.014 83 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 83 A C 2.238 179.836 177.584 0.025 0.000 1.163 83 A CA 2.022 54.064 52.037 0.009 0.000 0.652 83 A CB -0.926 18.080 19.000 0.010 0.000 0.808 83 A HN 0.446 nan 8.150 nan 0.000 0.449 84 T N 0.319 114.879 114.554 0.010 0.000 2.812 84 T HA -0.019 4.331 4.350 -0.000 0.000 0.264 84 T C 1.830 176.521 174.700 -0.016 0.000 1.042 84 T CA 0.974 63.073 62.100 -0.003 0.000 1.140 84 T CB -0.308 68.563 68.868 0.006 0.000 0.870 84 T HN 0.311 nan 8.240 nan 0.000 0.445 85 L N 0.151 121.383 121.223 0.015 0.000 1.963 85 L HA -0.215 4.125 4.340 -0.000 0.000 0.220 85 L C 2.424 179.248 176.870 -0.077 0.000 1.076 85 L CA 2.355 57.226 54.840 0.052 0.000 0.772 85 L CB -0.681 41.506 42.059 0.214 0.000 0.892 85 L HN 0.353 nan 8.230 nan 0.000 0.435 86 Y N 0.582 120.548 120.300 -0.557 0.000 2.081 86 Y HA -0.331 4.219 4.550 -0.000 0.000 0.280 86 Y C 2.438 178.135 175.900 -0.338 0.000 1.163 86 Y CA 1.761 59.332 58.100 -0.881 0.000 1.135 86 Y CB -0.617 37.200 38.460 -1.071 0.000 0.970 86 Y HN 0.180 nan 8.280 nan 0.000 0.498 87 A N 0.236 122.840 122.820 -0.360 0.000 1.948 87 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 87 A C 2.109 179.525 177.584 -0.280 0.000 1.177 87 A CA 2.132 53.945 52.037 -0.373 0.000 0.636 87 A CB -0.794 18.127 19.000 -0.132 0.000 0.815 87 A HN 0.741 nan 8.150 nan 0.000 0.449 88 Q N -0.879 118.816 119.800 -0.176 0.000 2.172 88 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 88 Q C 1.709 177.645 176.000 -0.106 0.000 0.964 88 Q CA 1.258 56.996 55.803 -0.109 0.000 0.855 88 Q CB -0.040 28.667 28.738 -0.051 0.000 0.918 88 Q HN 0.758 nan 8.270 nan 0.000 0.444 89 E N 0.162 120.288 120.200 -0.123 0.000 2.358 89 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 89 E C 0.351 176.879 176.600 -0.120 0.000 1.010 89 E CA 0.493 56.855 56.400 -0.063 0.000 0.856 89 E CB 0.214 29.949 29.700 0.058 0.000 0.795 89 E HN 0.310 nan 8.360 nan 0.000 0.504 90 N N -0.532 118.011 118.700 -0.262 0.000 2.197 90 N HA 0.156 4.896 4.740 -0.000 0.000 0.228 90 N C 0.828 176.209 175.510 -0.215 0.000 1.212 90 N CA 0.241 53.130 53.050 -0.269 0.000 0.883 90 N CB 0.916 39.104 38.487 -0.497 0.000 1.107 90 N HN 0.024 nan 8.380 nan 0.000 0.519 91 A N 1.964 124.681 122.820 -0.171 0.000 1.892 91 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 91 A C -0.371 177.159 177.584 -0.090 0.000 1.188 91 A CA 1.607 53.566 52.037 -0.129 0.000 0.631 91 A CB -1.276 17.668 19.000 -0.094 0.000 0.822 91 A HN 0.164 nan 8.150 nan 0.000 0.447 92 P HA -0.029 nan 4.420 nan 0.000 0.225 92 P C 0.960 178.234 177.300 -0.043 0.000 1.156 92 P CA 1.249 64.321 63.100 -0.047 0.000 0.787 92 P CB 0.070 31.749 31.700 -0.035 0.000 0.802 93 E N -0.524 119.642 120.200 -0.055 0.000 2.112 93 E HA 0.009 4.359 4.350 -0.000 0.000 0.190 93 E C 1.967 178.543 176.600 -0.041 0.000 0.979 93 E CA 0.630 57.005 56.400 -0.042 0.000 0.814 93 E CB -0.675 29.000 29.700 -0.041 0.000 0.762 93 E HN 0.149 nan 8.360 nan 0.000 0.460 94 L N -0.277 120.904 121.223 -0.069 0.000 2.179 94 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 94 L C 1.353 178.203 176.870 -0.033 0.000 1.096 94 L CA 0.311 55.119 54.840 -0.053 0.000 0.779 94 L CB -0.031 41.971 42.059 -0.095 0.000 0.922 94 L HN 0.184 nan 8.230 nan 0.000 0.443 95 L N -0.416 120.783 121.223 -0.039 0.000 2.591 95 L HA 0.071 4.411 4.340 -0.000 0.000 0.228 95 L C 1.261 178.119 176.870 -0.019 0.000 1.133 95 L CA 0.771 55.594 54.840 -0.028 0.000 0.880 95 L CB -0.844 41.195 42.059 -0.033 0.000 1.033 95 L HN 0.087 nan 8.230 nan 0.000 0.450 96 K N 0.000 120.390 120.400 -0.016 0.000 2.780 96 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 96 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 96 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543