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 1noh_1_B DATA FIRST_RESID 2 DATA SEQUENCE PLKPEEHEDI LNKLLDPELA QSERTEALQQ LRVNYGSFVS EYNDLTKSHE DATA SEQUENCE KLAAEKDDLI VSNSKLFRQI GLT 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 P HA 0.000 nan 4.420 nan 0.000 0.000 2 P C 0.000 177.145 177.300 -0.259 0.000 0.000 2 P CA 0.000 62.872 63.100 -0.380 0.000 0.000 2 P CB 0.000 31.540 31.700 -0.267 0.000 0.000 3 L N 2.214 123.262 121.223 -0.292 0.000 2.265 3 L HA 0.369 4.708 4.340 -0.000 0.000 0.289 3 L C -0.079 176.731 176.870 -0.100 0.000 1.033 3 L CA -0.678 54.088 54.840 -0.124 0.000 0.814 3 L CB 1.146 43.189 42.059 -0.027 0.000 1.203 3 L HN -0.036 nan 8.230 nan 0.000 0.423 4 K N 5.320 125.687 120.400 -0.055 0.000 2.550 4 K HA -0.077 4.243 4.320 -0.000 0.000 0.280 4 K C -1.674 174.932 176.600 0.011 0.000 0.987 4 K CA -0.967 55.304 56.287 -0.028 0.000 1.048 4 K CB 0.256 32.749 32.500 -0.010 0.000 0.879 4 K HN 0.347 nan 8.250 nan 0.000 0.491 5 P HA -0.261 nan 4.420 nan 0.000 0.216 5 P C 1.070 178.414 177.300 0.073 0.000 1.154 5 P CA 1.210 64.332 63.100 0.037 0.000 0.865 5 P CB 0.219 31.933 31.700 0.024 0.000 0.789 6 E N -0.040 120.187 120.200 0.046 0.000 2.058 6 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 6 E C 1.861 178.491 176.600 0.049 0.000 0.997 6 E CA 1.403 57.828 56.400 0.041 0.000 0.801 6 E CB -0.290 29.424 29.700 0.023 0.000 0.746 6 E HN 0.387 nan 8.360 nan 0.000 0.450 7 E N -0.561 119.668 120.200 0.047 0.000 2.110 7 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 7 E C 2.197 178.840 176.600 0.072 0.000 0.988 7 E CA 0.833 57.259 56.400 0.043 0.000 0.804 7 E CB -0.290 29.427 29.700 0.029 0.000 0.745 7 E HN 0.362 nan 8.360 nan 0.000 0.458 8 H N 0.684 119.754 119.070 0.001 0.000 2.470 8 H HA -0.041 4.515 4.556 -0.000 0.000 0.289 8 H C 1.805 177.141 175.328 0.013 0.000 1.033 8 H CA 1.158 57.213 56.048 0.013 0.000 1.331 8 H CB 0.525 30.304 29.762 0.029 0.000 1.414 8 H HN 0.042 nan 8.280 nan 0.000 0.545 9 E N 0.925 121.208 120.200 0.137 0.000 2.150 9 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 9 E C 1.540 178.140 176.600 -0.000 0.000 0.985 9 E CA 1.306 57.752 56.400 0.076 0.000 0.814 9 E CB -0.072 29.673 29.700 0.075 0.000 0.752 9 E HN 0.512 nan 8.360 nan 0.000 0.466 10 D N -0.339 120.058 120.400 -0.005 0.000 2.084 10 D HA -0.119 4.521 4.640 -0.000 0.000 0.194 10 D C 1.930 178.200 176.300 -0.051 0.000 0.990 10 D CA 1.199 55.187 54.000 -0.020 0.000 0.826 10 D CB -0.172 40.622 40.800 -0.011 0.000 0.971 10 D HN 0.215 nan 8.370 nan 0.000 0.453 11 I N 0.508 121.027 120.570 -0.085 0.000 2.118 11 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 11 I C 2.259 178.298 176.117 -0.130 0.000 1.070 11 I CA 0.974 62.204 61.300 -0.116 0.000 1.327 11 I CB -0.343 37.554 38.000 -0.172 0.000 1.034 11 I HN 0.049 nan 8.210 nan 0.000 0.405 12 L N 0.403 121.517 121.223 -0.182 0.000 2.187 12 L HA -0.239 4.101 4.340 -0.000 0.000 0.213 12 L C 2.230 179.061 176.870 -0.065 0.000 1.100 12 L CA 1.111 55.873 54.840 -0.131 0.000 0.765 12 L CB -0.762 41.227 42.059 -0.116 0.000 0.904 12 L HN 0.398 nan 8.230 nan 0.000 0.437 13 N N 0.123 118.794 118.700 -0.049 0.000 2.207 13 N HA -0.144 4.596 4.740 -0.000 0.000 0.182 13 N C 1.802 177.294 175.510 -0.030 0.000 1.020 13 N CA 0.882 53.915 53.050 -0.029 0.000 0.858 13 N CB 0.011 38.487 38.487 -0.019 0.000 0.991 13 N HN 0.297 nan 8.380 nan 0.000 0.427 14 K N 0.847 121.225 120.400 -0.036 0.000 2.032 14 K HA -0.089 4.231 4.320 -0.000 0.000 0.209 14 K C 1.509 178.090 176.600 -0.031 0.000 1.048 14 K CA 1.041 57.310 56.287 -0.031 0.000 0.927 14 K CB -0.065 32.414 32.500 -0.034 0.000 0.712 14 K HN -0.026 nan 8.250 nan 0.000 0.441 15 L N 1.133 122.331 121.223 -0.041 0.000 2.622 15 L HA -0.072 4.268 4.340 -0.000 0.000 0.233 15 L C 1.839 178.691 176.870 -0.030 0.000 1.156 15 L CA 0.469 55.286 54.840 -0.038 0.000 0.866 15 L CB -0.252 41.777 42.059 -0.049 0.000 0.980 15 L HN 0.225 nan 8.230 nan 0.000 0.448 16 L N -0.599 120.608 121.223 -0.027 0.000 2.179 16 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 16 L C 0.810 177.670 176.870 -0.016 0.000 1.096 16 L CA 0.659 55.486 54.840 -0.020 0.000 0.779 16 L CB -0.310 41.739 42.059 -0.017 0.000 0.922 16 L HN 0.239 nan 8.230 nan 0.000 0.443 17 D N -0.224 120.167 120.400 -0.016 0.000 2.472 17 D HA -0.012 4.628 4.640 -0.000 0.000 0.248 17 D C -1.663 174.630 176.300 -0.012 0.000 1.174 17 D CA -1.176 52.817 54.000 -0.013 0.000 0.883 17 D CB 1.062 41.854 40.800 -0.012 0.000 1.149 17 D HN 0.117 nan 8.370 nan 0.000 0.488 18 P HA -0.056 nan 4.420 nan 0.000 0.223 18 P C 0.640 177.934 177.300 -0.009 0.000 1.151 18 P CA 0.778 63.872 63.100 -0.010 0.000 0.787 18 P CB 0.272 31.967 31.700 -0.008 0.000 0.788 19 E N -0.928 119.267 120.200 -0.009 0.000 2.318 19 E HA 0.011 4.361 4.350 -0.000 0.000 0.193 19 E C 0.528 177.123 176.600 -0.008 0.000 0.998 19 E CA -0.357 56.038 56.400 -0.008 0.000 0.859 19 E CB -0.247 29.449 29.700 -0.007 0.000 0.812 19 E HN 0.080 nan 8.360 nan 0.000 0.492 20 L N 1.786 123.003 121.223 -0.010 0.000 2.781 20 L HA -0.191 4.149 4.340 -0.000 0.000 0.308 20 L C -0.073 176.791 176.870 -0.009 0.000 1.240 20 L CA 0.322 55.156 54.840 -0.011 0.000 0.873 20 L CB 0.187 42.237 42.059 -0.014 0.000 1.144 20 L HN -0.000 nan 8.230 nan 0.000 0.505 21 A N 4.458 127.273 122.820 -0.009 0.000 2.553 21 A HA 0.032 4.352 4.320 -0.000 0.000 0.258 21 A C 1.127 178.706 177.584 -0.008 0.000 1.069 21 A CA 0.406 52.439 52.037 -0.007 0.000 0.767 21 A CB 0.031 19.027 19.000 -0.007 0.000 0.997 21 A HN 0.921 nan 8.150 nan 0.000 0.512 22 Q N 3.247 123.043 119.800 -0.007 0.000 2.217 22 Q HA -0.237 4.103 4.340 -0.000 0.000 0.209 22 Q C 2.067 178.063 176.000 -0.007 0.000 0.988 22 Q CA 2.960 58.759 55.803 -0.007 0.000 0.878 22 Q CB -0.367 28.368 28.738 -0.006 0.000 0.909 22 Q HN 0.987 nan 8.270 nan 0.000 0.424 23 S N -0.968 114.729 115.700 -0.006 0.000 2.357 23 S HA -0.105 4.365 4.470 -0.000 0.000 0.221 23 S C 1.900 176.496 174.600 -0.006 0.000 1.031 23 S CA 0.972 59.169 58.200 -0.005 0.000 0.982 23 S CB -0.474 62.723 63.200 -0.004 0.000 0.853 23 S HN 0.482 nan 8.310 nan 0.000 0.458 24 E N 1.621 121.817 120.200 -0.007 0.000 2.153 24 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 24 E C 2.447 179.040 176.600 -0.011 0.000 0.988 24 E CA 1.229 57.623 56.400 -0.009 0.000 0.811 24 E CB -0.091 29.603 29.700 -0.009 0.000 0.746 24 E HN 0.778 nan 8.360 nan 0.000 0.466 25 R N -0.239 120.253 120.500 -0.013 0.000 2.119 25 R HA 0.000 4.340 4.340 -0.000 0.000 0.222 25 R C 1.960 178.251 176.300 -0.015 0.000 1.088 25 R CA 1.540 57.630 56.100 -0.016 0.000 0.984 25 R CB -0.479 29.811 30.300 -0.017 0.000 0.884 25 R HN -0.093 nan 8.270 nan 0.000 0.447 26 T N 1.180 115.728 114.554 -0.011 0.000 2.867 26 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 26 T C 1.533 176.229 174.700 -0.006 0.000 1.057 26 T CA 1.486 63.581 62.100 -0.008 0.000 1.136 26 T CB -0.091 68.774 68.868 -0.005 0.000 0.874 26 T HN 0.501 nan 8.240 nan 0.000 0.466 27 E N 1.404 121.600 120.200 -0.006 0.000 2.031 27 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 27 E C 2.434 179.031 176.600 -0.006 0.000 0.994 27 E CA 1.162 57.559 56.400 -0.004 0.000 0.800 27 E CB -0.255 29.442 29.700 -0.005 0.000 0.752 27 E HN 0.449 nan 8.360 nan 0.000 0.447 28 A N 1.108 123.921 122.820 -0.012 0.000 1.930 28 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 28 A C 2.119 179.691 177.584 -0.020 0.000 1.175 28 A CA 1.012 53.038 52.037 -0.019 0.000 0.627 28 A CB -0.588 18.395 19.000 -0.028 0.000 0.815 28 A HN 0.386 nan 8.150 nan 0.000 0.443 29 L N -0.665 120.547 121.223 -0.020 0.000 2.450 29 L HA -0.108 4.232 4.340 -0.000 0.000 0.224 29 L C 2.207 179.075 176.870 -0.004 0.000 1.149 29 L CA 1.432 56.260 54.840 -0.019 0.000 0.816 29 L CB -0.426 41.622 42.059 -0.019 0.000 0.932 29 L HN 0.355 nan 8.230 nan 0.000 0.449 30 Q N -0.910 118.892 119.800 0.003 0.000 2.165 30 Q HA -0.104 4.236 4.340 -0.000 0.000 0.197 30 Q C 2.070 178.087 176.000 0.028 0.000 0.952 30 Q CA 1.189 57.001 55.803 0.015 0.000 0.848 30 Q CB 0.052 28.798 28.738 0.013 0.000 0.931 30 Q HN 0.618 nan 8.270 nan 0.000 0.470 31 Q N 0.300 120.113 119.800 0.021 0.000 2.152 31 Q HA -0.123 4.216 4.340 -0.000 0.000 0.206 31 Q C 2.085 178.123 176.000 0.062 0.000 0.985 31 Q CA 1.112 56.935 55.803 0.033 0.000 0.863 31 Q CB -0.179 28.569 28.738 0.016 0.000 0.904 31 Q HN 0.316 nan 8.270 nan 0.000 0.422 32 L N -0.011 121.242 121.223 0.050 0.000 2.456 32 L HA -0.117 4.223 4.340 -0.000 0.000 0.224 32 L C 2.427 179.374 176.870 0.129 0.000 1.148 32 L CA 0.868 55.760 54.840 0.087 0.000 0.825 32 L CB -0.266 41.804 42.059 0.017 0.000 0.937 32 L HN 0.184 nan 8.230 nan 0.000 0.450 33 R N -0.662 119.898 120.500 0.100 0.000 2.195 33 R HA 0.017 4.357 4.340 -0.000 0.000 0.197 33 R C 2.115 178.496 176.300 0.135 0.000 0.990 33 R CA 0.222 56.396 56.100 0.122 0.000 1.048 33 R CB 0.328 30.670 30.300 0.070 0.000 0.997 33 R HN 0.039 nan 8.270 nan 0.000 0.502 34 V N 1.787 121.760 119.914 0.098 0.000 2.229 34 V HA -0.275 3.845 4.120 -0.000 0.000 0.243 34 V C 2.209 178.361 176.094 0.096 0.000 1.042 34 V CA 2.261 64.609 62.300 0.079 0.000 1.000 34 V CB -0.833 31.021 31.823 0.052 0.000 0.637 34 V HN 0.523 nan 8.190 nan 0.000 0.446 35 N N -0.827 117.935 118.700 0.105 0.000 2.061 35 N HA -0.281 4.459 4.740 -0.000 0.000 0.193 35 N C 2.060 177.672 175.510 0.170 0.000 1.030 35 N CA 1.985 55.096 53.050 0.101 0.000 0.856 35 N CB -0.242 38.308 38.487 0.106 0.000 1.023 35 N HN 0.526 nan 8.380 nan 0.000 0.424 36 Y N 1.237 121.608 120.300 0.118 0.000 2.333 36 Y HA -0.015 4.535 4.550 -0.000 0.000 0.290 36 Y C 2.320 178.301 175.900 0.134 0.000 1.144 36 Y CA 1.488 59.682 58.100 0.157 0.000 1.228 36 Y CB -0.647 37.885 38.460 0.119 0.000 0.985 36 Y HN 0.127 nan 8.280 nan 0.000 0.542 37 G N -1.217 107.675 108.800 0.154 0.000 2.414 37 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.215 37 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.215 37 G C 1.843 176.766 174.900 0.039 0.000 1.188 37 G CA 0.946 46.095 45.100 0.081 0.000 0.783 37 G HN 0.401 nan 8.290 nan 0.000 0.537 38 S N 0.788 116.522 115.700 0.056 0.000 2.444 38 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 38 S C 1.905 176.564 174.600 0.098 0.000 1.042 38 S CA 1.216 59.448 58.200 0.053 0.000 1.132 38 S CB -0.695 62.521 63.200 0.028 0.000 1.099 38 S HN 0.213 nan 8.310 nan 0.000 0.417 39 F N 2.209 122.103 119.950 -0.094 0.000 2.064 39 F HA -0.265 4.261 4.527 -0.000 0.000 0.292 39 F C 2.436 178.143 175.800 -0.156 0.000 1.107 39 F CA 1.338 59.254 58.000 -0.139 0.000 1.243 39 F CB -1.400 37.456 39.000 -0.240 0.000 0.949 39 F HN 0.006 nan 8.300 nan 0.000 0.506 40 V N -1.185 118.653 119.914 -0.127 0.000 2.546 40 V HA -0.311 3.809 4.120 -0.000 0.000 0.254 40 V C 2.538 178.633 176.094 0.002 0.000 1.076 40 V CA 1.838 64.034 62.300 -0.172 0.000 1.087 40 V CB -1.118 30.570 31.823 -0.224 0.000 0.674 40 V HN 0.447 nan 8.190 nan 0.000 0.470 41 S N -0.280 115.444 115.700 0.040 0.000 2.317 41 S HA -0.149 4.321 4.470 -0.000 0.000 0.212 41 S C 1.964 176.608 174.600 0.074 0.000 1.030 41 S CA 1.317 59.547 58.200 0.050 0.000 0.970 41 S CB -0.176 63.049 63.200 0.042 0.000 0.928 41 S HN 0.599 nan 8.310 nan 0.000 0.451 42 E N 0.293 120.557 120.200 0.106 0.000 2.136 42 E HA -0.206 4.144 4.350 -0.000 0.000 0.202 42 E C 1.695 178.359 176.600 0.106 0.000 1.019 42 E CA 1.802 58.268 56.400 0.110 0.000 0.819 42 E CB -0.530 29.263 29.700 0.155 0.000 0.739 42 E HN 0.721 nan 8.360 nan 0.000 0.458 43 Y N 0.933 121.248 120.300 0.024 0.000 2.293 43 Y HA -0.142 4.408 4.550 -0.000 0.000 0.291 43 Y C 1.585 177.456 175.900 -0.048 0.000 1.137 43 Y CA 1.602 59.675 58.100 -0.044 0.000 1.202 43 Y CB -0.103 38.254 38.460 -0.172 0.000 0.990 43 Y HN 0.085 nan 8.280 nan 0.000 0.537 44 N N -0.600 118.104 118.700 0.006 0.000 2.207 44 N HA -0.157 4.583 4.740 -0.000 0.000 0.182 44 N C 1.185 176.647 175.510 -0.079 0.000 1.020 44 N CA 0.911 53.934 53.050 -0.045 0.000 0.858 44 N CB -0.012 38.484 38.487 0.017 0.000 0.991 44 N HN 0.333 nan 8.380 nan 0.000 0.427 45 D N 1.228 121.602 120.400 -0.044 0.000 2.117 45 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 45 D C 2.033 178.295 176.300 -0.062 0.000 0.982 45 D CA 0.590 54.568 54.000 -0.036 0.000 0.828 45 D CB -0.259 40.535 40.800 -0.010 0.000 0.967 45 D HN 0.123 nan 8.370 nan 0.000 0.464 46 L N 1.087 122.253 121.223 -0.095 0.000 2.042 46 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 46 L C 2.222 179.004 176.870 -0.146 0.000 1.076 46 L CA 1.726 56.500 54.840 -0.111 0.000 0.749 46 L CB -0.829 41.141 42.059 -0.148 0.000 0.893 46 L HN -0.056 nan 8.230 nan 0.000 0.432 47 T N -0.893 113.498 114.554 -0.272 0.000 2.821 47 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 47 T C 1.948 176.598 174.700 -0.083 0.000 1.046 47 T CA 0.967 62.927 62.100 -0.232 0.000 1.139 47 T CB -0.161 68.514 68.868 -0.322 0.000 0.871 47 T HN 0.154 nan 8.240 nan 0.000 0.454 48 K N 1.104 121.460 120.400 -0.073 0.000 2.211 48 K HA 0.024 4.344 4.320 -0.000 0.000 0.203 48 K C 2.592 179.182 176.600 -0.017 0.000 1.050 48 K CA 0.864 57.131 56.287 -0.034 0.000 0.945 48 K CB -0.302 32.179 32.500 -0.030 0.000 0.732 48 K HN 0.323 nan 8.250 nan 0.000 0.451 49 S N -0.419 115.273 115.700 -0.014 0.000 2.404 49 S HA -0.097 4.373 4.470 -0.000 0.000 0.223 49 S C 1.921 176.526 174.600 0.007 0.000 1.040 49 S CA 0.405 58.602 58.200 -0.006 0.000 0.957 49 S CB -0.346 62.850 63.200 -0.006 0.000 0.826 49 S HN 0.421 nan 8.310 nan 0.000 0.491 50 H N 1.065 120.095 119.070 -0.067 0.000 2.489 50 H HA 0.052 4.608 4.556 -0.000 0.000 0.293 50 H C 1.733 177.032 175.328 -0.049 0.000 1.066 50 H CA 1.637 57.650 56.048 -0.059 0.000 1.305 50 H CB -0.002 29.714 29.762 -0.077 0.000 1.386 50 H HN 0.597 nan 8.280 nan 0.000 0.551 51 E N 0.568 120.809 120.200 0.067 0.000 2.028 51 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 51 E C 2.370 178.945 176.600 -0.042 0.000 0.984 51 E CA 0.616 57.034 56.400 0.029 0.000 0.800 51 E CB 0.126 29.840 29.700 0.024 0.000 0.758 51 E HN 0.307 nan 8.360 nan 0.000 0.448 52 K N 1.118 121.495 120.400 -0.038 0.000 2.009 52 K HA -0.175 4.144 4.320 -0.000 0.000 0.210 52 K C 2.289 178.846 176.600 -0.072 0.000 1.049 52 K CA 0.978 57.238 56.287 -0.044 0.000 0.929 52 K CB -0.229 32.252 32.500 -0.032 0.000 0.714 52 K HN 0.105 nan 8.250 nan 0.000 0.440 53 L N 0.608 121.770 121.223 -0.102 0.000 1.990 53 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 53 L C 2.469 179.251 176.870 -0.146 0.000 1.072 53 L CA 1.736 56.501 54.840 -0.125 0.000 0.755 53 L CB -0.623 41.337 42.059 -0.166 0.000 0.889 53 L HN 0.371 nan 8.230 nan 0.000 0.432 54 A N -0.337 122.353 122.820 -0.217 0.000 1.915 54 A HA -0.335 3.985 4.320 -0.000 0.000 0.220 54 A C 2.387 179.915 177.584 -0.094 0.000 1.198 54 A CA 2.455 54.383 52.037 -0.181 0.000 0.647 54 A CB -0.984 17.910 19.000 -0.177 0.000 0.825 54 A HN 0.622 nan 8.150 nan 0.000 0.456 55 A N -0.630 122.147 122.820 -0.071 0.000 1.841 55 A HA -0.156 4.164 4.320 -0.000 0.000 0.214 55 A C 2.049 179.608 177.584 -0.042 0.000 1.195 55 A CA 1.854 53.864 52.037 -0.044 0.000 0.611 55 A CB -0.724 18.257 19.000 -0.033 0.000 0.835 55 A HN 0.703 nan 8.150 nan 0.000 0.443 56 E N -0.106 120.067 120.200 -0.045 0.000 2.114 56 E HA -0.294 4.056 4.350 -0.000 0.000 0.199 56 E C 2.094 178.671 176.600 -0.038 0.000 1.008 56 E CA 1.709 58.087 56.400 -0.037 0.000 0.810 56 E CB -0.129 29.548 29.700 -0.038 0.000 0.739 56 E HN 0.472 nan 8.360 nan 0.000 0.456 57 K N 0.911 121.280 120.400 -0.051 0.000 2.009 57 K HA -0.238 4.081 4.320 -0.000 0.000 0.210 57 K C 1.994 178.573 176.600 -0.035 0.000 1.049 57 K CA 1.968 58.227 56.287 -0.047 0.000 0.929 57 K CB -0.537 31.926 32.500 -0.063 0.000 0.714 57 K HN 0.283 nan 8.250 nan 0.000 0.440 58 D N 0.738 121.117 120.400 -0.035 0.000 2.144 58 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 58 D C 1.130 177.418 176.300 -0.019 0.000 0.984 58 D CA 1.067 55.052 54.000 -0.025 0.000 0.834 58 D CB 0.074 40.861 40.800 -0.023 0.000 0.955 58 D HN 0.228 nan 8.370 nan 0.000 0.465 59 D N 0.458 120.846 120.400 -0.019 0.000 2.117 59 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 59 D C 2.394 178.688 176.300 -0.011 0.000 0.982 59 D CA 0.313 54.305 54.000 -0.013 0.000 0.828 59 D CB -0.318 40.474 40.800 -0.013 0.000 0.967 59 D HN 0.342 nan 8.370 nan 0.000 0.464 60 L N 0.593 121.807 121.223 -0.014 0.000 2.079 60 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 60 L C 2.548 179.412 176.870 -0.010 0.000 1.081 60 L CA 0.694 55.528 54.840 -0.011 0.000 0.752 60 L CB -0.318 41.731 42.059 -0.016 0.000 0.896 60 L HN 0.011 nan 8.230 nan 0.000 0.433 61 I N -0.959 119.602 120.570 -0.015 0.000 2.179 61 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 61 I C 2.468 178.579 176.117 -0.009 0.000 1.088 61 I CA 1.147 62.437 61.300 -0.017 0.000 1.357 61 I CB -0.288 37.700 38.000 -0.021 0.000 1.051 61 I HN 0.003 nan 8.210 nan 0.000 0.409 62 V N 0.753 120.663 119.914 -0.006 0.000 2.287 62 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 62 V C 2.631 178.731 176.094 0.010 0.000 1.053 62 V CA 2.323 64.624 62.300 0.001 0.000 1.027 62 V CB -0.827 30.996 31.823 -0.000 0.000 0.646 62 V HN 0.627 nan 8.190 nan 0.000 0.447 63 S N 0.209 115.914 115.700 0.009 0.000 2.474 63 S HA -0.206 4.264 4.470 -0.000 0.000 0.235 63 S C 1.867 176.484 174.600 0.029 0.000 0.997 63 S CA 1.516 59.726 58.200 0.016 0.000 0.949 63 S CB -0.713 62.494 63.200 0.010 0.000 0.766 63 S HN 0.701 nan 8.310 nan 0.000 0.517 64 N N 1.181 119.896 118.700 0.023 0.000 2.207 64 N HA -0.038 4.702 4.740 -0.000 0.000 0.182 64 N C 1.659 177.207 175.510 0.063 0.000 1.020 64 N CA 1.396 54.467 53.050 0.035 0.000 0.858 64 N CB -0.388 38.101 38.487 0.004 0.000 0.991 64 N HN 0.446 nan 8.380 nan 0.000 0.427 65 S N 1.042 116.766 115.700 0.041 0.000 2.356 65 S HA -0.039 4.431 4.470 -0.000 0.000 0.223 65 S C 1.837 176.500 174.600 0.106 0.000 1.032 65 S CA 0.996 59.234 58.200 0.063 0.000 1.005 65 S CB -0.034 63.183 63.200 0.029 0.000 0.867 65 S HN 0.402 nan 8.310 nan 0.000 0.449 66 K N 0.478 120.920 120.400 0.069 0.000 2.026 66 K HA -0.033 4.287 4.320 -0.000 0.000 0.208 66 K C 1.950 178.591 176.600 0.069 0.000 1.048 66 K CA 0.881 57.204 56.287 0.060 0.000 0.929 66 K CB -0.335 32.186 32.500 0.035 0.000 0.713 66 K HN 0.151 nan 8.250 nan 0.000 0.439 67 L N 0.550 121.818 121.223 0.075 0.000 1.989 67 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 67 L C 2.146 179.069 176.870 0.089 0.000 1.071 67 L CA 1.548 56.428 54.840 0.068 0.000 0.749 67 L CB -0.927 41.174 42.059 0.069 0.000 0.890 67 L HN 0.074 nan 8.230 nan 0.000 0.431 68 F N 0.740 120.688 119.950 -0.004 0.000 2.000 68 F HA -0.312 4.215 4.527 -0.000 0.000 0.296 68 F C 2.919 178.717 175.800 -0.003 0.000 1.159 68 F CA 2.237 60.235 58.000 -0.003 0.000 1.183 68 F CB -0.519 38.479 39.000 -0.003 0.000 0.959 68 F HN 0.048 nan 8.300 nan 0.000 0.490 69 R N 0.261 120.862 120.500 0.168 0.000 2.140 69 R HA -0.338 4.002 4.340 -0.000 0.000 0.250 69 R C 2.332 178.599 176.300 -0.054 0.000 1.150 69 R CA 2.292 58.418 56.100 0.045 0.000 0.966 69 R CB -0.675 29.683 30.300 0.098 0.000 0.869 69 R HN 0.608 nan 8.270 nan 0.000 0.445 70 Q N 0.420 120.200 119.800 -0.033 0.000 2.050 70 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 70 Q C 2.025 177.975 176.000 -0.084 0.000 0.980 70 Q CA 2.169 57.946 55.803 -0.044 0.000 0.840 70 Q CB -0.133 28.593 28.738 -0.020 0.000 0.898 70 Q HN 0.568 nan 8.270 nan 0.000 0.424 71 I N 0.218 120.712 120.570 -0.128 0.000 2.567 71 I HA -0.160 4.009 4.170 -0.000 0.000 0.257 71 I C 2.036 178.039 176.117 -0.190 0.000 1.184 71 I CA 0.931 62.140 61.300 -0.153 0.000 1.451 71 I CB -0.425 37.465 38.000 -0.184 0.000 1.089 71 I HN 0.408 nan 8.210 nan 0.000 0.441 72 G N 0.641 109.296 108.800 -0.242 0.000 2.572 72 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.216 72 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.216 72 G C 1.598 176.430 174.900 -0.114 0.000 1.133 72 G CA 0.039 45.013 45.100 -0.210 0.000 0.791 72 G HN 0.290 nan 8.290 nan 0.000 0.538 73 L N 0.691 121.861 121.223 -0.088 0.000 2.341 73 L HA 0.116 4.456 4.340 -0.000 0.000 0.214 73 L C 1.401 178.241 176.870 -0.050 0.000 1.115 73 L CA 0.273 55.080 54.840 -0.054 0.000 0.820 73 L CB -0.398 41.638 42.059 -0.040 0.000 0.944 73 L HN 0.047 nan 8.230 nan 0.000 0.452 74 T N 0.000 114.518 114.554 -0.060 0.000 3.816 74 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 74 T CA 0.000 62.070 62.100 -0.050 0.000 1.349 74 T CB 0.000 68.838 68.868 -0.049 0.000 0.612 74 T HN 0.000 nan 8.240 nan 0.000 0.658