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 3ko0_1_N DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLGKRTD DATA SEQUENCE EAAFQKLMSN LDSNRDNEVD FQEYCVFLSC IAMMCNEFFE GF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 C N 2.193 121.499 119.300 0.011 0.000 2.357 3 C HA 0.478 4.937 4.460 -0.001 0.000 0.300 3 C C -1.081 173.917 174.990 0.013 0.000 1.074 3 C CA -0.971 58.053 59.018 0.010 0.000 1.566 3 C CB 0.338 28.084 27.740 0.009 0.000 1.791 3 C HN 0.439 nan 8.230 nan 0.000 0.415 4 P HA -0.167 nan 4.420 nan 0.000 0.216 4 P C 1.677 178.986 177.300 0.015 0.000 1.154 4 P CA 1.014 64.123 63.100 0.015 0.000 0.865 4 P CB 0.166 31.873 31.700 0.012 0.000 0.789 5 L N 0.069 121.297 121.223 0.008 0.000 2.046 5 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 5 L C 2.089 178.969 176.870 0.016 0.000 1.077 5 L CA 1.888 56.733 54.840 0.007 0.000 0.747 5 L CB -1.257 40.800 42.059 -0.003 0.000 0.896 5 L HN -0.041 nan 8.230 nan 0.000 0.432 6 E N -0.768 119.442 120.200 0.017 0.000 2.072 6 E HA -0.270 4.079 4.350 -0.001 0.000 0.191 6 E C 2.160 178.780 176.600 0.033 0.000 0.985 6 E CA 1.172 57.587 56.400 0.024 0.000 0.801 6 E CB -0.111 29.601 29.700 0.019 0.000 0.750 6 E HN 0.383 nan 8.360 nan 0.000 0.452 7 K N 0.786 121.204 120.400 0.031 0.000 2.063 7 K HA -0.178 4.142 4.320 -0.001 0.000 0.208 7 K C 2.076 178.706 176.600 0.050 0.000 1.048 7 K CA 1.319 57.629 56.287 0.038 0.000 0.928 7 K CB -0.127 32.392 32.500 0.033 0.000 0.713 7 K HN 0.103 nan 8.250 nan 0.000 0.442 8 A N 0.673 123.519 122.820 0.044 0.000 1.902 8 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 8 A C 2.075 179.699 177.584 0.067 0.000 1.181 8 A CA 1.339 53.406 52.037 0.049 0.000 0.623 8 A CB -0.622 18.397 19.000 0.030 0.000 0.818 8 A HN 0.266 nan 8.150 nan 0.000 0.443 9 L N -0.441 120.819 121.223 0.063 0.000 2.012 9 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 9 L C 2.480 179.419 176.870 0.117 0.000 1.073 9 L CA 1.798 56.690 54.840 0.086 0.000 0.748 9 L CB -0.573 41.526 42.059 0.067 0.000 0.891 9 L HN 0.441 nan 8.230 nan 0.000 0.431 10 D N -0.140 120.315 120.400 0.093 0.000 2.104 10 D HA -0.173 4.466 4.640 -0.001 0.000 0.194 10 D C 2.120 178.499 176.300 0.131 0.000 0.994 10 D CA 1.387 55.446 54.000 0.098 0.000 0.830 10 D CB -0.028 40.813 40.800 0.068 0.000 0.959 10 D HN 0.044 nan 8.370 nan 0.000 0.452 11 V N 0.837 120.825 119.914 0.123 0.000 2.407 11 V HA -0.228 3.892 4.120 -0.001 0.000 0.248 11 V C 2.538 178.760 176.094 0.212 0.000 1.055 11 V CA 1.666 64.053 62.300 0.144 0.000 1.049 11 V CB -0.526 31.364 31.823 0.112 0.000 0.662 11 V HN 0.391 nan 8.190 nan 0.000 0.455 12 M N -0.164 119.569 119.600 0.223 0.000 2.086 12 M HA -0.132 4.347 4.480 -0.001 0.000 0.261 12 M C 2.119 178.721 176.300 0.504 0.000 1.067 12 M CA 2.063 57.551 55.300 0.313 0.000 1.116 12 M CB -0.249 32.477 32.600 0.210 0.000 1.348 12 M HN 0.289 nan 8.290 nan 0.000 0.407 13 V N -0.336 119.841 119.914 0.439 0.000 2.407 13 V HA -0.162 3.957 4.120 -0.001 0.000 0.245 13 V C 2.345 178.714 176.094 0.458 0.000 1.041 13 V CA 1.754 64.360 62.300 0.510 0.000 1.040 13 V CB -0.770 31.243 31.823 0.317 0.000 0.671 13 V HN 0.459 nan 8.190 nan 0.000 0.455 14 S N 0.073 115.958 115.700 0.309 0.000 2.383 14 S HA -0.179 4.290 4.470 -0.001 0.000 0.227 14 S C 2.079 176.823 174.600 0.240 0.000 1.026 14 S CA 1.812 60.160 58.200 0.246 0.000 0.981 14 S CB -0.410 62.878 63.200 0.146 0.000 0.818 14 S HN 0.669 nan 8.310 nan 0.000 0.472 15 T N 1.945 116.660 114.554 0.269 0.000 2.788 15 T HA -0.064 4.286 4.350 -0.001 0.000 0.268 15 T C 1.400 176.249 174.700 0.247 0.000 1.044 15 T CA 1.120 63.388 62.100 0.280 0.000 1.139 15 T CB -0.446 68.629 68.868 0.344 0.000 0.867 15 T HN 0.420 nan 8.240 nan 0.000 0.454 16 F N 1.996 121.933 119.950 -0.021 0.000 2.069 16 F HA -0.225 4.302 4.527 -0.001 0.000 0.298 16 F C 2.513 178.170 175.800 -0.239 0.000 1.113 16 F CA 1.599 59.373 58.000 -0.377 0.000 1.214 16 F CB -0.399 38.209 39.000 -0.653 0.000 0.978 16 F HN 0.271 nan 8.300 nan 0.000 0.474 17 H N 0.098 119.203 119.070 0.059 0.000 2.423 17 H HA -0.118 4.437 4.556 -0.001 0.000 0.297 17 H C 2.311 177.548 175.328 -0.151 0.000 1.075 17 H CA 1.434 57.459 56.048 -0.037 0.000 1.342 17 H CB -0.460 29.358 29.762 0.093 0.000 1.395 17 H HN 0.332 nan 8.280 nan 0.000 0.530 18 K N 0.582 120.945 120.400 -0.061 0.000 2.113 18 K HA -0.205 4.114 4.320 -0.001 0.000 0.208 18 K C 1.347 177.642 176.600 -0.509 0.000 1.047 18 K CA 1.659 57.772 56.287 -0.290 0.000 0.928 18 K CB 0.028 32.304 32.500 -0.372 0.000 0.716 18 K HN 0.256 nan 8.250 nan 0.000 0.446 19 Y N -0.464 119.722 120.300 -0.190 0.000 2.441 19 Y HA -0.013 4.537 4.550 -0.000 0.000 0.288 19 Y C 2.677 178.397 175.900 -0.301 0.000 1.118 19 Y CA 0.772 58.740 58.100 -0.219 0.000 1.215 19 Y CB -0.076 38.265 38.460 -0.198 0.000 1.118 19 Y HN 0.168 nan 8.280 nan 0.000 0.547 20 S N -0.571 114.909 115.700 -0.367 0.000 2.423 20 S HA -0.066 4.404 4.470 -0.001 0.000 0.231 20 S C 2.031 176.467 174.600 -0.273 0.000 1.014 20 S CA 1.153 59.084 58.200 -0.449 0.000 0.965 20 S CB -0.778 61.907 63.200 -0.858 0.000 0.785 20 S HN 0.390 nan 8.310 nan 0.000 0.495 21 G N 0.546 109.207 108.800 -0.231 0.000 3.042 21 G HA2 0.193 4.152 3.960 -0.001 0.000 0.212 21 G HA3 0.193 4.152 3.960 -0.001 0.000 0.212 21 G C 1.293 176.094 174.900 -0.165 0.000 1.166 21 G CA -0.284 44.688 45.100 -0.213 0.000 0.767 21 G HN 0.500 nan 8.290 nan 0.000 0.546 22 K N -0.090 120.226 120.400 -0.140 0.000 2.155 22 K HA 0.065 4.384 4.320 -0.001 0.000 0.203 22 K C 0.344 176.890 176.600 -0.089 0.000 1.052 22 K CA 0.824 57.049 56.287 -0.104 0.000 0.948 22 K CB 0.138 32.591 32.500 -0.078 0.000 0.728 22 K HN 0.362 nan 8.250 nan 0.000 0.448 23 E N -1.608 118.536 120.200 -0.094 0.000 2.390 23 E HA 0.329 4.679 4.350 -0.001 0.000 0.277 23 E C -0.206 176.348 176.600 -0.078 0.000 0.939 23 E CA -0.455 55.900 56.400 -0.075 0.000 0.769 23 E CB 2.064 31.729 29.700 -0.058 0.000 1.251 23 E HN 0.152 nan 8.360 nan 0.000 0.450 24 G N 2.413 111.177 108.800 -0.060 0.000 2.614 24 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.303 24 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.303 24 G C -0.099 174.763 174.900 -0.062 0.000 1.270 24 G CA 0.402 45.474 45.100 -0.047 0.000 0.988 24 G HN 0.694 nan 8.290 nan 0.000 0.551 25 D N 2.055 122.431 120.400 -0.040 0.000 2.451 25 D HA 0.072 4.711 4.640 -0.001 0.000 0.254 25 D C 1.924 178.139 176.300 -0.142 0.000 1.204 25 D CA 0.430 54.407 54.000 -0.039 0.000 0.896 25 D CB 0.562 41.388 40.800 0.042 0.000 1.136 25 D HN 0.518 nan 8.370 nan 0.000 0.499 26 K N 3.614 123.818 120.400 -0.326 0.000 2.504 26 K HA -0.097 4.222 4.320 -0.001 0.000 0.195 26 K C 0.676 176.898 176.600 -0.630 0.000 1.036 26 K CA 0.561 56.531 56.287 -0.529 0.000 0.984 26 K CB -0.075 32.031 32.500 -0.657 0.000 0.788 26 K HN 0.324 nan 8.250 nan 0.000 0.488 27 F N 1.410 121.415 119.950 0.092 0.000 2.668 27 F HA 0.394 4.920 4.527 -0.001 0.000 0.301 27 F C 0.042 175.988 175.800 0.242 0.000 1.106 27 F CA -0.510 57.612 58.000 0.203 0.000 1.289 27 F CB 0.497 39.632 39.000 0.225 0.000 1.006 27 F HN -0.204 nan 8.300 nan 0.000 0.535 28 K N 0.710 121.207 120.400 0.162 0.000 2.502 28 K HA 0.576 4.895 4.320 -0.001 0.000 0.257 28 K C -1.170 175.407 176.600 -0.038 0.000 0.938 28 K CA -0.820 55.567 56.287 0.166 0.000 0.819 28 K CB 2.963 35.563 32.500 0.166 0.000 1.333 28 K HN -0.070 nan 8.250 nan 0.000 0.434 29 L N 3.489 124.687 121.223 -0.042 0.000 2.278 29 L HA 0.219 4.558 4.340 -0.001 0.000 0.287 29 L C 0.431 177.284 176.870 -0.028 0.000 1.072 29 L CA -0.790 53.994 54.840 -0.093 0.000 0.819 29 L CB 0.019 42.016 42.059 -0.103 0.000 1.176 29 L HN 0.654 nan 8.230 nan 0.000 0.435 30 N N 2.909 121.582 118.700 -0.045 0.000 2.347 30 N HA 0.037 4.776 4.740 -0.001 0.000 0.253 30 N C 0.779 176.259 175.510 -0.050 0.000 1.274 30 N CA -0.544 52.485 53.050 -0.035 0.000 0.941 30 N CB 0.551 39.016 38.487 -0.037 0.000 1.200 30 N HN 0.482 nan 8.380 nan 0.000 0.514 31 K N -0.535 119.836 120.400 -0.049 0.000 2.074 31 K HA -0.225 4.095 4.320 -0.001 0.000 0.209 31 K C 1.610 178.136 176.600 -0.123 0.000 1.048 31 K CA 1.925 58.169 56.287 -0.071 0.000 0.926 31 K CB -0.430 32.035 32.500 -0.059 0.000 0.713 31 K HN 0.656 nan 8.250 nan 0.000 0.444 32 S N 0.188 115.821 115.700 -0.112 0.000 2.395 32 S HA -0.077 4.392 4.470 -0.001 0.000 0.225 32 S C 1.599 176.132 174.600 -0.112 0.000 1.027 32 S CA 0.968 59.090 58.200 -0.130 0.000 0.965 32 S CB -0.074 63.069 63.200 -0.095 0.000 0.812 32 S HN 0.420 nan 8.310 nan 0.000 0.482 33 E N 0.572 120.723 120.200 -0.082 0.000 2.106 33 E HA -0.085 4.265 4.350 -0.001 0.000 0.192 33 E C 2.007 178.536 176.600 -0.118 0.000 0.984 33 E CA 1.169 57.532 56.400 -0.060 0.000 0.806 33 E CB -0.282 29.384 29.700 -0.057 0.000 0.750 33 E HN 0.416 nan 8.360 nan 0.000 0.458 34 L N 1.382 122.538 121.223 -0.112 0.000 2.017 34 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 34 L C 2.348 179.151 176.870 -0.112 0.000 1.073 34 L CA 1.861 56.642 54.840 -0.099 0.000 0.745 34 L CB -0.472 41.555 42.059 -0.054 0.000 0.894 34 L HN -0.163 nan 8.230 nan 0.000 0.432 35 K N -0.542 119.749 120.400 -0.182 0.000 2.032 35 K HA -0.235 4.085 4.320 -0.001 0.000 0.209 35 K C 2.197 178.700 176.600 -0.162 0.000 1.048 35 K CA 1.846 57.958 56.287 -0.292 0.000 0.927 35 K CB -0.411 31.732 32.500 -0.594 0.000 0.712 35 K HN 0.663 nan 8.250 nan 0.000 0.441 36 E N -0.288 119.801 120.200 -0.185 0.000 2.077 36 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 36 E C 2.167 178.516 176.600 -0.419 0.000 0.989 36 E CA 1.442 57.730 56.400 -0.187 0.000 0.800 36 E CB -0.167 29.479 29.700 -0.089 0.000 0.746 36 E HN 0.373 nan 8.360 nan 0.000 0.452 37 L N 0.646 121.500 121.223 -0.615 0.000 1.994 37 L HA -0.229 4.111 4.340 -0.001 0.000 0.208 37 L C 2.292 179.013 176.870 -0.249 0.000 1.071 37 L CA 1.189 55.570 54.840 -0.764 0.000 0.745 37 L CB -0.175 41.602 42.059 -0.470 0.000 0.892 37 L HN 0.225 nan 8.230 nan 0.000 0.431 38 L N -0.876 120.319 121.223 -0.047 0.000 1.989 38 L HA -0.258 4.082 4.340 -0.001 0.000 0.211 38 L C 2.532 179.481 176.870 0.132 0.000 1.071 38 L CA 2.059 56.981 54.840 0.136 0.000 0.749 38 L CB -1.072 41.153 42.059 0.276 0.000 0.890 38 L HN 0.313 nan 8.230 nan 0.000 0.431 39 T N -0.522 114.095 114.554 0.106 0.000 2.720 39 T HA -0.161 4.189 4.350 -0.001 0.000 0.268 39 T C 1.897 176.636 174.700 0.065 0.000 1.037 39 T CA 1.273 63.436 62.100 0.105 0.000 1.144 39 T CB -0.133 68.788 68.868 0.089 0.000 0.864 39 T HN 0.340 nan 8.240 nan 0.000 0.444 40 R N 0.349 120.858 120.500 0.016 0.000 2.254 40 R HA 0.172 4.512 4.340 -0.001 0.000 0.195 40 R C 1.544 177.890 176.300 0.076 0.000 0.957 40 R CA 0.584 56.717 56.100 0.054 0.000 1.024 40 R CB 0.317 30.672 30.300 0.092 0.000 0.952 40 R HN 0.377 nan 8.270 nan 0.000 0.484 41 E N 0.049 120.283 120.200 0.056 0.000 2.536 41 E HA 0.180 4.530 4.350 -0.001 0.000 0.220 41 E C 0.504 177.165 176.600 0.102 0.000 0.876 41 E CA 0.218 56.675 56.400 0.095 0.000 1.190 41 E CB 0.964 30.733 29.700 0.116 0.000 1.191 41 E HN 0.142 nan 8.360 nan 0.000 0.557 42 L N 2.634 123.926 121.223 0.114 0.000 2.913 42 L HA 0.233 4.572 4.340 -0.001 0.000 0.283 42 L C -1.786 175.195 176.870 0.184 0.000 1.336 42 L CA -0.992 53.937 54.840 0.148 0.000 0.815 42 L CB 1.106 43.268 42.059 0.172 0.000 1.188 42 L HN -0.141 nan 8.230 nan 0.000 0.551 43 P HA -0.088 nan 4.420 nan 0.000 0.220 43 P C 1.456 178.815 177.300 0.097 0.000 1.148 43 P CA 1.011 64.177 63.100 0.110 0.000 0.803 43 P CB 0.465 32.211 31.700 0.078 0.000 0.782 44 S N -0.697 115.064 115.700 0.102 0.000 2.383 44 S HA -0.145 4.325 4.470 -0.001 0.000 0.229 44 S C 1.571 176.235 174.600 0.107 0.000 1.030 44 S CA 1.016 59.265 58.200 0.082 0.000 1.002 44 S CB -1.024 62.219 63.200 0.072 0.000 0.829 44 S HN 0.171 nan 8.310 nan 0.000 0.467 45 F N 1.471 121.434 119.950 0.023 0.000 2.128 45 F HA 0.065 4.592 4.527 -0.001 0.000 0.295 45 F C 1.822 177.637 175.800 0.024 0.000 1.100 45 F CA 0.875 58.894 58.000 0.033 0.000 1.260 45 F CB -0.411 38.633 39.000 0.073 0.000 1.009 45 F HN 0.110 nan 8.300 nan 0.000 0.476 46 L N 0.273 121.489 121.223 -0.012 0.000 2.072 46 L HA 0.247 4.587 4.340 -0.001 0.000 0.205 46 L C 1.511 178.269 176.870 -0.186 0.000 1.079 46 L CA 1.505 56.247 54.840 -0.164 0.000 0.752 46 L CB -0.938 41.148 42.059 0.046 0.000 0.906 46 L HN 0.543 nan 8.230 nan 0.000 0.436 47 G N -0.684 108.065 108.800 -0.085 0.000 2.542 47 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.235 47 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.235 47 G C -0.323 174.550 174.900 -0.046 0.000 1.286 47 G CA 0.036 45.093 45.100 -0.073 0.000 0.904 47 G HN 0.334 nan 8.290 nan 0.000 0.577 48 K N -0.027 120.343 120.400 -0.050 0.000 2.281 48 K HA 0.783 5.102 4.320 -0.001 0.000 0.242 48 K C 0.662 177.240 176.600 -0.038 0.000 0.971 48 K CA -0.652 55.620 56.287 -0.024 0.000 0.834 48 K CB 1.388 33.881 32.500 -0.011 0.000 1.181 48 K HN 0.735 nan 8.250 nan 0.000 0.435 49 R N 0.058 120.554 120.500 -0.007 0.000 3.525 49 R HA -0.134 4.205 4.340 -0.001 0.000 0.276 49 R C -0.897 175.387 176.300 -0.028 0.000 1.116 49 R CA 0.493 56.592 56.100 -0.002 0.000 0.745 49 R CB -2.309 27.985 30.300 -0.010 0.000 1.185 49 R HN 0.678 nan 8.270 nan 0.000 0.454 50 T N 1.853 116.371 114.554 -0.060 0.000 2.870 50 T HA 0.078 4.428 4.350 -0.001 0.000 0.300 50 T C 0.540 175.206 174.700 -0.057 0.000 0.989 50 T CA -0.296 61.686 62.100 -0.197 0.000 1.139 50 T CB 0.662 69.169 68.868 -0.600 0.000 0.920 50 T HN 0.203 nan 8.240 nan 0.000 0.537 51 D N 2.614 122.975 120.400 -0.064 0.000 2.354 51 D HA 0.115 4.755 4.640 -0.001 0.000 0.247 51 D C 0.943 177.318 176.300 0.125 0.000 1.138 51 D CA -0.689 53.334 54.000 0.038 0.000 0.958 51 D CB 0.882 41.686 40.800 0.007 0.000 1.144 51 D HN 0.190 nan 8.370 nan 0.000 0.458 52 E N 0.537 120.831 120.200 0.157 0.000 2.153 52 E HA -0.101 4.249 4.350 -0.001 0.000 0.194 52 E C 1.854 178.531 176.600 0.128 0.000 0.988 52 E CA 1.342 57.853 56.400 0.185 0.000 0.811 52 E CB -0.602 29.160 29.700 0.104 0.000 0.746 52 E HN 0.616 nan 8.360 nan 0.000 0.466 53 A N 0.280 123.139 122.820 0.065 0.000 2.014 53 A HA 0.046 4.365 4.320 -0.001 0.000 0.218 53 A C 2.290 179.883 177.584 0.016 0.000 1.163 53 A CA 1.562 53.621 52.037 0.036 0.000 0.652 53 A CB -0.406 18.603 19.000 0.014 0.000 0.808 53 A HN 0.268 nan 8.150 nan 0.000 0.449 54 A N -0.665 122.140 122.820 -0.025 0.000 1.841 54 A HA 0.063 4.382 4.320 -0.001 0.000 0.214 54 A C 1.833 179.361 177.584 -0.094 0.000 1.195 54 A CA 1.388 53.358 52.037 -0.113 0.000 0.611 54 A CB -0.827 18.030 19.000 -0.237 0.000 0.835 54 A HN 0.416 nan 8.150 nan 0.000 0.443 55 F N 0.146 120.092 119.950 -0.008 0.000 2.250 55 F HA -0.193 4.333 4.527 -0.001 0.000 0.301 55 F C 2.620 178.415 175.800 -0.009 0.000 1.077 55 F CA 1.598 59.594 58.000 -0.005 0.000 1.348 55 F CB -0.277 38.718 39.000 -0.008 0.000 1.040 55 F HN 0.233 nan 8.300 nan 0.000 0.509 56 Q N 0.945 120.850 119.800 0.175 0.000 2.046 56 Q HA -0.186 4.154 4.340 -0.001 0.000 0.200 56 Q C 2.299 178.336 176.000 0.061 0.000 0.975 56 Q CA 1.510 57.370 55.803 0.097 0.000 0.836 56 Q CB -0.374 28.404 28.738 0.068 0.000 0.896 56 Q HN 0.257 nan 8.270 nan 0.000 0.428 57 K N -0.048 120.377 120.400 0.042 0.000 2.103 57 K HA -0.094 4.225 4.320 -0.001 0.000 0.204 57 K C 2.076 178.695 176.600 0.032 0.000 1.052 57 K CA 0.394 56.697 56.287 0.026 0.000 0.945 57 K CB -0.138 32.368 32.500 0.009 0.000 0.722 57 K HN 0.152 nan 8.250 nan 0.000 0.443 58 L N 1.462 122.709 121.223 0.040 0.000 2.012 58 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 58 L C 2.413 179.290 176.870 0.011 0.000 1.073 58 L CA 1.666 56.531 54.840 0.043 0.000 0.748 58 L CB -0.828 41.277 42.059 0.078 0.000 0.891 58 L HN 0.184 nan 8.230 nan 0.000 0.431 59 M N -0.557 119.068 119.600 0.042 0.000 2.065 59 M HA -0.205 4.275 4.480 -0.001 0.000 0.259 59 M C 2.592 178.897 176.300 0.008 0.000 1.069 59 M CA 2.386 57.697 55.300 0.018 0.000 1.110 59 M CB -0.916 31.706 32.600 0.036 0.000 1.328 59 M HN 0.483 nan 8.290 nan 0.000 0.405 60 S N -0.220 115.491 115.700 0.019 0.000 2.399 60 S HA -0.132 4.337 4.470 -0.001 0.000 0.231 60 S C 1.753 176.362 174.600 0.016 0.000 1.022 60 S CA 1.577 59.787 58.200 0.018 0.000 0.983 60 S CB -0.920 62.293 63.200 0.021 0.000 0.803 60 S HN 0.602 nan 8.310 nan 0.000 0.480 61 N N 1.404 120.113 118.700 0.016 0.000 2.270 61 N HA 0.146 4.886 4.740 -0.001 0.000 0.181 61 N C 1.382 176.898 175.510 0.009 0.000 1.016 61 N CA 0.775 53.838 53.050 0.022 0.000 0.870 61 N CB -0.566 37.946 38.487 0.042 0.000 0.979 61 N HN 0.303 nan 8.380 nan 0.000 0.431 62 L N 0.549 121.754 121.223 -0.029 0.000 2.162 62 L HA 0.023 4.362 4.340 -0.001 0.000 0.205 62 L C 0.406 177.272 176.870 -0.007 0.000 1.086 62 L CA 0.865 55.673 54.840 -0.053 0.000 0.778 62 L CB -0.528 41.426 42.059 -0.175 0.000 0.928 62 L HN -0.001 nan 8.230 nan 0.000 0.446 63 D N -1.041 119.360 120.400 0.002 0.000 2.498 63 D HA 0.010 4.650 4.640 -0.001 0.000 0.229 63 D C 1.387 177.701 176.300 0.023 0.000 1.188 63 D CA 0.414 54.426 54.000 0.020 0.000 1.028 63 D CB 0.450 41.263 40.800 0.021 0.000 1.087 63 D HN 0.210 nan 8.370 nan 0.000 0.510 64 S N 2.671 118.386 115.700 0.025 0.000 2.414 64 S HA -0.178 4.292 4.470 -0.001 0.000 0.227 64 S C 1.531 176.146 174.600 0.024 0.000 1.022 64 S CA 0.233 58.447 58.200 0.024 0.000 0.958 64 S CB -0.265 62.949 63.200 0.023 0.000 0.797 64 S HN 0.573 nan 8.310 nan 0.000 0.493 65 N N 1.483 120.200 118.700 0.029 0.000 2.322 65 N HA -0.003 4.737 4.740 -0.001 0.000 0.194 65 N C -0.218 175.309 175.510 0.028 0.000 1.126 65 N CA 0.019 53.086 53.050 0.028 0.000 0.845 65 N CB -0.424 38.083 38.487 0.033 0.000 0.976 65 N HN 0.310 nan 8.380 nan 0.000 0.475 66 R N 0.500 121.016 120.500 0.026 0.000 3.516 66 R HA -0.153 4.186 4.340 -0.001 0.000 0.271 66 R C -0.563 175.752 176.300 0.025 0.000 1.098 66 R CA 1.198 57.312 56.100 0.024 0.000 0.732 66 R CB -2.077 28.235 30.300 0.020 0.000 1.152 66 R HN 0.514 nan 8.270 nan 0.000 0.455 67 D N -1.221 119.197 120.400 0.030 0.000 2.368 67 D HA 0.094 4.733 4.640 -0.001 0.000 0.218 67 D C 0.293 176.610 176.300 0.028 0.000 1.112 67 D CA -0.377 53.641 54.000 0.031 0.000 0.834 67 D CB 0.102 40.925 40.800 0.038 0.000 0.953 67 D HN 0.247 nan 8.370 nan 0.000 0.505 68 N N 0.100 118.815 118.700 0.025 0.000 2.778 68 N HA -0.192 4.547 4.740 -0.001 0.000 0.249 68 N C -1.143 174.380 175.510 0.022 0.000 1.069 68 N CA 1.092 54.153 53.050 0.020 0.000 0.831 68 N CB -0.630 37.865 38.487 0.013 0.000 1.142 68 N HN 0.584 nan 8.380 nan 0.000 0.573 69 E N -0.900 119.322 120.200 0.036 0.000 2.317 69 E HA 0.443 4.793 4.350 -0.001 0.000 0.270 69 E C -0.720 175.925 176.600 0.075 0.000 0.885 69 E CA -0.922 55.507 56.400 0.048 0.000 0.760 69 E CB 2.257 31.991 29.700 0.057 0.000 1.227 69 E HN -0.072 nan 8.360 nan 0.000 0.434 70 V N 3.022 122.996 119.914 0.099 0.000 2.364 70 V HA 0.076 4.195 4.120 -0.001 0.000 0.272 70 V C -0.109 176.150 176.094 0.276 0.000 1.036 70 V CA -0.502 61.890 62.300 0.154 0.000 0.880 70 V CB 0.708 32.619 31.823 0.146 0.000 0.991 70 V HN 0.654 nan 8.190 nan 0.000 0.460 71 D N 3.006 123.542 120.400 0.226 0.000 2.451 71 D HA 0.143 4.782 4.640 -0.001 0.000 0.259 71 D C 0.957 177.312 176.300 0.091 0.000 1.201 71 D CA -0.691 53.471 54.000 0.269 0.000 1.028 71 D CB 0.614 41.524 40.800 0.184 0.000 1.095 71 D HN 0.242 nan 8.370 nan 0.000 0.539 72 F N -0.185 119.579 119.950 -0.311 0.000 2.126 72 F HA -0.165 4.362 4.527 -0.001 0.000 0.299 72 F C 2.225 177.897 175.800 -0.214 0.000 1.096 72 F CA 1.712 59.275 58.000 -0.728 0.000 1.255 72 F CB -0.193 38.416 39.000 -0.650 0.000 0.997 72 F HN 0.325 nan 8.300 nan 0.000 0.479 73 Q N -0.190 119.563 119.800 -0.079 0.000 2.119 73 Q HA -0.204 4.136 4.340 -0.001 0.000 0.201 73 Q C 2.068 178.006 176.000 -0.104 0.000 0.972 73 Q CA 1.857 57.600 55.803 -0.100 0.000 0.847 73 Q CB -0.304 28.437 28.738 0.004 0.000 0.903 73 Q HN 0.531 nan 8.270 nan 0.000 0.433 74 E N -0.054 120.129 120.200 -0.029 0.000 2.110 74 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 74 E C 1.636 178.255 176.600 0.032 0.000 0.988 74 E CA 1.036 57.444 56.400 0.014 0.000 0.804 74 E CB -0.145 29.587 29.700 0.053 0.000 0.745 74 E HN 0.364 nan 8.360 nan 0.000 0.458 75 Y N 0.716 120.929 120.300 -0.145 0.000 2.181 75 Y HA -0.288 4.262 4.550 -0.001 0.000 0.288 75 Y C 2.159 177.942 175.900 -0.193 0.000 1.146 75 Y CA 1.239 59.268 58.100 -0.117 0.000 1.164 75 Y CB -0.452 37.869 38.460 -0.232 0.000 0.982 75 Y HN 0.052 nan 8.280 nan 0.000 0.515 76 C N -0.853 118.179 119.300 -0.446 0.000 2.429 76 C HA -0.168 4.291 4.460 -0.001 0.000 0.277 76 C C 2.810 177.641 174.990 -0.265 0.000 1.262 76 C CA 1.181 59.933 59.018 -0.443 0.000 1.733 76 C CB -1.262 26.236 27.740 -0.403 0.000 2.010 76 C HN 0.509 nan 8.230 nan 0.000 0.483 77 V N 0.494 120.319 119.914 -0.148 0.000 2.343 77 V HA -0.224 3.895 4.120 -0.001 0.000 0.247 77 V C 2.128 178.196 176.094 -0.043 0.000 1.051 77 V CA 2.267 64.523 62.300 -0.074 0.000 1.036 77 V CB -0.886 30.924 31.823 -0.022 0.000 0.654 77 V HN 0.498 nan 8.190 nan 0.000 0.451 78 F N 0.728 120.558 119.950 -0.200 0.000 2.065 78 F HA -0.228 4.298 4.527 -0.001 0.000 0.298 78 F C 2.069 177.695 175.800 -0.289 0.000 1.112 78 F CA 1.763 59.629 58.000 -0.225 0.000 1.212 78 F CB -0.552 38.311 39.000 -0.228 0.000 0.975 78 F HN 0.036 nan 8.300 nan 0.000 0.476 79 L N -0.927 119.964 121.223 -0.554 0.000 2.093 79 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 79 L C 2.488 179.112 176.870 -0.411 0.000 1.085 79 L CA 1.368 55.829 54.840 -0.631 0.000 0.755 79 L CB -1.007 40.699 42.059 -0.587 0.000 0.904 79 L HN 0.078 nan 8.230 nan 0.000 0.435 80 S N -0.761 114.766 115.700 -0.289 0.000 2.383 80 S HA -0.215 4.255 4.470 -0.001 0.000 0.227 80 S C 2.145 176.649 174.600 -0.161 0.000 1.026 80 S CA 1.360 59.449 58.200 -0.185 0.000 0.981 80 S CB -0.480 62.641 63.200 -0.132 0.000 0.818 80 S HN 0.604 nan 8.310 nan 0.000 0.472 81 C N 1.805 120.999 119.300 -0.178 0.000 2.429 81 C HA 0.014 4.473 4.460 -0.001 0.000 0.277 81 C C 2.363 177.263 174.990 -0.150 0.000 1.262 81 C CA 0.348 59.293 59.018 -0.122 0.000 1.733 81 C CB -1.463 26.242 27.740 -0.059 0.000 2.010 81 C HN 0.583 nan 8.230 nan 0.000 0.483 82 I N 1.639 122.026 120.570 -0.304 0.000 2.208 82 I HA -0.173 3.996 4.170 -0.001 0.000 0.245 82 I C 2.968 179.002 176.117 -0.138 0.000 1.097 82 I CA 1.654 62.797 61.300 -0.262 0.000 1.363 82 I CB -0.686 37.035 38.000 -0.465 0.000 1.051 82 I HN 0.465 nan 8.210 nan 0.000 0.413 83 A N 0.943 123.671 122.820 -0.154 0.000 1.865 83 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 83 A C 2.371 179.936 177.584 -0.031 0.000 1.191 83 A CA 1.653 53.639 52.037 -0.084 0.000 0.623 83 A CB -0.528 18.412 19.000 -0.101 0.000 0.826 83 A HN 0.286 nan 8.150 nan 0.000 0.444 84 M N -1.205 118.372 119.600 -0.038 0.000 2.108 84 M HA -0.162 4.318 4.480 -0.001 0.000 0.261 84 M C 2.235 178.552 176.300 0.028 0.000 1.066 84 M CA 1.420 56.717 55.300 -0.006 0.000 1.107 84 M CB -1.128 31.467 32.600 -0.009 0.000 1.356 84 M HN 0.353 nan 8.290 nan 0.000 0.406 85 M N -0.428 119.195 119.600 0.038 0.000 2.117 85 M HA -0.174 4.305 4.480 -0.001 0.000 0.262 85 M C 2.479 178.842 176.300 0.106 0.000 1.065 85 M CA 1.347 56.702 55.300 0.091 0.000 1.114 85 M CB -1.705 30.956 32.600 0.101 0.000 1.361 85 M HN 0.366 nan 8.290 nan 0.000 0.408 86 C N 0.516 119.869 119.300 0.088 0.000 2.413 86 C HA -0.177 4.282 4.460 -0.001 0.000 0.276 86 C C 2.557 177.681 174.990 0.224 0.000 1.236 86 C CA 1.403 60.502 59.018 0.135 0.000 1.735 86 C CB -1.610 26.206 27.740 0.127 0.000 2.031 86 C HN 0.646 nan 8.230 nan 0.000 0.474 87 N N 0.971 119.773 118.700 0.170 0.000 2.192 87 N HA -0.156 4.584 4.740 -0.001 0.000 0.188 87 N C 1.678 177.228 175.510 0.068 0.000 1.013 87 N CA 1.443 54.597 53.050 0.174 0.000 0.863 87 N CB -0.214 38.305 38.487 0.053 0.000 0.990 87 N HN 0.518 nan 8.380 nan 0.000 0.430 88 E N -0.361 119.801 120.200 -0.063 0.000 2.110 88 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 88 E C 1.700 177.799 176.600 -0.835 0.000 0.988 88 E CA 0.725 56.921 56.400 -0.339 0.000 0.804 88 E CB -0.513 29.053 29.700 -0.223 0.000 0.745 88 E HN 0.570 nan 8.360 nan 0.000 0.458 89 F N 1.155 120.617 119.950 -0.814 0.000 2.126 89 F HA -0.218 4.309 4.527 -0.001 0.000 0.299 89 F C 1.981 177.431 175.800 -0.584 0.000 1.096 89 F CA 1.326 58.831 58.000 -0.825 0.000 1.255 89 F CB -0.414 38.289 39.000 -0.495 0.000 0.997 89 F HN -0.145 nan 8.300 nan 0.000 0.479 90 F N 1.256 120.954 119.950 -0.420 0.000 2.146 90 F HA -0.114 4.412 4.527 -0.001 0.000 0.298 90 F C 2.358 177.941 175.800 -0.361 0.000 1.096 90 F CA 1.639 59.398 58.000 -0.401 0.000 1.275 90 F CB -0.823 38.096 39.000 -0.134 0.000 1.008 90 F HN 0.028 nan 8.300 nan 0.000 0.480 91 E N -0.098 120.020 120.200 -0.136 0.000 2.472 91 E HA 0.013 4.363 4.350 -0.001 0.000 0.200 91 E C 1.724 178.199 176.600 -0.208 0.000 1.046 91 E CA 0.648 56.963 56.400 -0.141 0.000 0.871 91 E CB -0.425 29.218 29.700 -0.096 0.000 0.806 91 E HN 0.495 nan 8.360 nan 0.000 0.533 92 G N 1.212 109.784 108.800 -0.379 0.000 2.160 92 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.251 92 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.251 92 G C 0.218 175.082 174.900 -0.060 0.000 1.008 92 G CA 0.178 45.112 45.100 -0.276 0.000 0.724 92 G HN 0.267 nan 8.290 nan 0.000 0.514 93 F N 0.000 119.924 119.950 -0.043 0.000 2.286 93 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 93 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 93 F CB 0.000 39.000 39.000 -0.001 0.000 1.145 93 F HN 0.000 nan 8.300 nan 0.000 0.574