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 2gyc_1_W DATA FIRST_RESID 1 DATA SEQUENCE MKAKELREKS VEELNTELLN LLREQFNLRM QAASGQLQQS HLLKQVRRDV DATA SEQUENCE ARVKTLLNEK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 K N 0.613 121.023 120.400 0.017 0.000 2.281 2 K HA 0.817 5.137 4.320 -0.000 0.000 0.242 2 K C 0.790 177.397 176.600 0.011 0.000 0.971 2 K CA 0.111 56.407 56.287 0.015 0.000 0.834 2 K CB 2.075 34.583 32.500 0.014 0.000 1.181 2 K HN 0.789 nan 8.250 nan 0.000 0.435 3 A N 2.821 125.647 122.820 0.010 0.000 1.958 3 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 3 A C 1.602 179.190 177.584 0.007 0.000 1.178 3 A CA 1.888 53.930 52.037 0.008 0.000 0.642 3 A CB -0.509 18.495 19.000 0.007 0.000 0.816 3 A HN 0.879 nan 8.150 nan 0.000 0.453 4 K N -0.482 119.923 120.400 0.007 0.000 2.103 4 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 4 K C 1.954 178.558 176.600 0.006 0.000 1.048 4 K CA 1.695 57.985 56.287 0.006 0.000 0.930 4 K CB -0.215 32.289 32.500 0.006 0.000 0.716 4 K HN 0.690 nan 8.250 nan 0.000 0.444 5 E N 0.564 120.768 120.200 0.007 0.000 2.072 5 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 5 E C 1.991 178.595 176.600 0.006 0.000 0.985 5 E CA 0.693 57.097 56.400 0.006 0.000 0.801 5 E CB 0.031 29.735 29.700 0.008 0.000 0.750 5 E HN 0.113 nan 8.360 nan 0.000 0.452 6 L N 0.930 122.157 121.223 0.007 0.000 2.046 6 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 6 L C 2.315 179.188 176.870 0.005 0.000 1.077 6 L CA 1.589 56.433 54.840 0.007 0.000 0.747 6 L CB -1.064 40.999 42.059 0.008 0.000 0.896 6 L HN 0.143 nan 8.230 nan 0.000 0.432 7 R N -0.083 120.420 120.500 0.005 0.000 2.096 7 R HA -0.195 4.144 4.340 -0.000 0.000 0.235 7 R C 2.099 178.401 176.300 0.004 0.000 1.127 7 R CA 1.244 57.346 56.100 0.004 0.000 0.968 7 R CB -0.211 30.092 30.300 0.004 0.000 0.861 7 R HN 0.456 nan 8.270 nan 0.000 0.440 8 E N 1.524 121.727 120.200 0.004 0.000 2.150 8 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 8 E C -0.108 176.494 176.600 0.003 0.000 0.985 8 E CA 0.673 57.075 56.400 0.003 0.000 0.814 8 E CB 0.258 29.960 29.700 0.003 0.000 0.752 8 E HN 0.172 nan 8.360 nan 0.000 0.466 9 K N 1.147 121.549 120.400 0.003 0.000 2.380 9 K HA 0.043 4.363 4.320 -0.000 0.000 0.267 9 K C 0.169 176.770 176.600 0.003 0.000 0.990 9 K CA -0.250 56.039 56.287 0.003 0.000 0.946 9 K CB 1.156 33.658 32.500 0.004 0.000 0.937 9 K HN -0.058 nan 8.250 nan 0.000 0.491 10 S N 0.583 116.285 115.700 0.002 0.000 2.655 10 S HA 0.052 4.522 4.470 -0.000 0.000 0.265 10 S C 1.562 176.163 174.600 0.002 0.000 1.240 10 S CA -0.806 57.395 58.200 0.002 0.000 0.986 10 S CB 0.924 64.125 63.200 0.001 0.000 0.985 10 S HN 0.370 nan 8.310 nan 0.000 0.562 11 V N 2.379 122.294 119.914 0.002 0.000 2.332 11 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 11 V C 2.452 178.548 176.094 0.002 0.000 1.055 11 V CA 2.453 64.755 62.300 0.002 0.000 1.038 11 V CB -1.264 30.561 31.823 0.002 0.000 0.651 11 V HN 0.966 nan 8.190 nan 0.000 0.450 12 E N 0.407 120.609 120.200 0.002 0.000 2.107 12 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 12 E C 1.931 178.532 176.600 0.002 0.000 0.982 12 E CA 1.373 57.774 56.400 0.001 0.000 0.809 12 E CB -0.410 29.290 29.700 0.001 0.000 0.756 12 E HN 0.687 nan 8.360 nan 0.000 0.459 13 E N 1.078 121.279 120.200 0.002 0.000 2.110 13 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 13 E C 2.230 178.832 176.600 0.003 0.000 0.988 13 E CA 1.049 57.450 56.400 0.002 0.000 0.804 13 E CB -0.116 29.586 29.700 0.002 0.000 0.745 13 E HN 0.345 nan 8.360 nan 0.000 0.458 14 L N 0.839 122.064 121.223 0.004 0.000 2.217 14 L HA -0.133 4.207 4.340 -0.000 0.000 0.211 14 L C 1.919 178.792 176.870 0.006 0.000 1.107 14 L CA 0.913 55.757 54.840 0.005 0.000 0.783 14 L CB -0.413 41.649 42.059 0.005 0.000 0.919 14 L HN 0.171 nan 8.230 nan 0.000 0.442 15 N N -0.983 117.720 118.700 0.004 0.000 2.173 15 N HA -0.169 4.571 4.740 -0.000 0.000 0.184 15 N C 1.833 177.346 175.510 0.004 0.000 1.025 15 N CA 1.470 54.523 53.050 0.004 0.000 0.852 15 N CB -0.067 38.422 38.487 0.003 0.000 0.998 15 N HN 0.146 nan 8.380 nan 0.000 0.427 16 T N 0.987 115.542 114.554 0.003 0.000 2.867 16 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 16 T C 1.627 176.329 174.700 0.003 0.000 1.057 16 T CA 1.072 63.173 62.100 0.001 0.000 1.136 16 T CB -0.034 68.834 68.868 -0.000 0.000 0.874 16 T HN 0.118 nan 8.240 nan 0.000 0.466 17 E N 0.884 121.087 120.200 0.005 0.000 2.046 17 E HA -0.019 4.331 4.350 -0.000 0.000 0.190 17 E C 2.250 178.857 176.600 0.010 0.000 0.982 17 E CA 0.508 56.912 56.400 0.007 0.000 0.800 17 E CB -0.566 29.139 29.700 0.008 0.000 0.756 17 E HN 0.360 nan 8.360 nan 0.000 0.449 18 L N 1.218 122.448 121.223 0.010 0.000 2.083 18 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 18 L C 2.292 179.171 176.870 0.015 0.000 1.083 18 L CA 1.290 56.138 54.840 0.013 0.000 0.752 18 L CB -0.682 41.384 42.059 0.012 0.000 0.899 18 L HN 0.146 nan 8.230 nan 0.000 0.433 19 L N 0.570 121.799 121.223 0.011 0.000 2.072 19 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 19 L C 2.364 179.239 176.870 0.009 0.000 1.079 19 L CA 1.666 56.512 54.840 0.010 0.000 0.752 19 L CB -1.009 41.053 42.059 0.003 0.000 0.906 19 L HN 0.345 nan 8.230 nan 0.000 0.436 20 N N 0.056 118.760 118.700 0.006 0.000 2.120 20 N HA -0.192 4.547 4.740 -0.000 0.000 0.188 20 N C 1.842 177.361 175.510 0.015 0.000 1.024 20 N CA 1.847 54.900 53.050 0.005 0.000 0.852 20 N CB -0.140 38.349 38.487 0.004 0.000 1.003 20 N HN 0.472 nan 8.380 nan 0.000 0.424 21 L N 0.623 121.858 121.223 0.020 0.000 2.291 21 L HA -0.039 4.301 4.340 -0.000 0.000 0.214 21 L C 2.509 179.402 176.870 0.039 0.000 1.120 21 L CA 0.272 55.129 54.840 0.028 0.000 0.799 21 L CB -0.241 41.834 42.059 0.025 0.000 0.925 21 L HN 0.215 nan 8.230 nan 0.000 0.446 22 L N -0.074 121.171 121.223 0.036 0.000 2.044 22 L HA -0.183 4.157 4.340 -0.000 0.000 0.205 22 L C 2.932 179.844 176.870 0.071 0.000 1.075 22 L CA 1.180 56.050 54.840 0.050 0.000 0.747 22 L CB -0.228 41.854 42.059 0.038 0.000 0.903 22 L HN 0.220 nan 8.230 nan 0.000 0.435 23 R N -0.188 120.336 120.500 0.039 0.000 2.096 23 R HA -0.257 4.083 4.340 -0.000 0.000 0.235 23 R C 2.084 178.421 176.300 0.061 0.000 1.127 23 R CA 1.853 57.963 56.100 0.015 0.000 0.968 23 R CB -0.133 30.147 30.300 -0.033 0.000 0.861 23 R HN 0.314 nan 8.270 nan 0.000 0.440 24 E N 1.080 121.314 120.200 0.057 0.000 2.077 24 E HA -0.150 4.199 4.350 -0.000 0.000 0.193 24 E C 0.443 177.109 176.600 0.110 0.000 0.989 24 E CA 1.262 57.703 56.400 0.069 0.000 0.800 24 E CB -0.018 29.709 29.700 0.046 0.000 0.746 24 E HN 0.345 nan 8.360 nan 0.000 0.452 25 Q N -0.759 119.104 119.800 0.106 0.000 3.151 25 Q HA 0.045 4.385 4.340 -0.000 0.000 0.277 25 Q C -0.363 175.746 176.000 0.182 0.000 1.343 25 Q CA 0.057 55.924 55.803 0.106 0.000 0.925 25 Q CB -0.113 28.668 28.738 0.073 0.000 1.771 25 Q HN 0.284 nan 8.270 nan 0.000 0.514 26 F N -0.631 119.322 119.950 0.005 0.000 1.853 26 F HA 0.016 4.543 4.527 -0.000 0.000 0.305 26 F C 1.064 176.867 175.800 0.005 0.000 1.060 26 F CA 0.135 58.138 58.000 0.004 0.000 1.226 26 F CB -0.010 38.992 39.000 0.004 0.000 1.600 26 F HN 0.183 nan 8.300 nan 0.000 0.480 27 N N 1.911 120.857 118.700 0.409 0.000 2.073 27 N HA -0.260 4.480 4.740 -0.000 0.000 0.199 27 N C 1.651 177.230 175.510 0.114 0.000 1.023 27 N CA 2.111 55.317 53.050 0.259 0.000 0.880 27 N CB -0.406 38.170 38.487 0.149 0.000 1.052 27 N HN 0.270 nan 8.380 nan 0.000 0.449 28 L N 1.240 122.501 121.223 0.064 0.000 1.967 28 L HA -0.205 4.135 4.340 -0.000 0.000 0.240 28 L C 0.645 177.504 176.870 -0.019 0.000 1.091 28 L CA 1.134 55.986 54.840 0.020 0.000 0.836 28 L CB -0.561 41.506 42.059 0.013 0.000 0.912 28 L HN 0.257 nan 8.230 nan 0.000 0.433 29 R N 0.416 120.883 120.500 -0.056 0.000 2.114 29 R HA -0.237 4.103 4.340 -0.000 0.000 0.164 29 R C 0.220 176.476 176.300 -0.073 0.000 0.443 29 R CA 0.589 56.636 56.100 -0.088 0.000 0.438 29 R CB -0.825 29.375 30.300 -0.167 0.000 1.627 29 R HN 0.537 nan 8.270 nan 0.000 0.550 30 M N -1.044 118.534 119.600 -0.037 0.000 2.088 30 M HA -0.027 4.453 4.480 -0.000 0.000 0.410 30 M C 1.319 177.611 176.300 -0.014 0.000 0.861 30 M CA -0.091 55.195 55.300 -0.023 0.000 1.102 30 M CB 0.514 33.111 32.600 -0.005 0.000 2.196 30 M HN 0.232 nan 8.290 nan 0.000 0.741 31 Q N 1.261 121.053 119.800 -0.014 0.000 2.002 31 Q HA -0.103 4.237 4.340 -0.000 0.000 0.204 31 Q C 2.212 178.205 176.000 -0.011 0.000 0.988 31 Q CA 2.049 57.846 55.803 -0.009 0.000 0.843 31 Q CB -0.212 28.522 28.738 -0.008 0.000 0.908 31 Q HN 0.594 nan 8.270 nan 0.000 0.420 32 A N 0.947 123.758 122.820 -0.016 0.000 2.076 32 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 32 A C 2.123 179.700 177.584 -0.013 0.000 1.160 32 A CA 1.566 53.594 52.037 -0.015 0.000 0.653 32 A CB -0.512 18.476 19.000 -0.020 0.000 0.801 32 A HN 0.407 nan 8.150 nan 0.000 0.455 33 A N -1.941 120.871 122.820 -0.014 0.000 2.178 33 A HA 0.426 4.746 4.320 -0.000 0.000 0.211 33 A C 0.881 178.462 177.584 -0.005 0.000 1.157 33 A CA 0.923 52.954 52.037 -0.010 0.000 0.780 33 A CB -0.301 18.692 19.000 -0.011 0.000 0.828 33 A HN 0.987 nan 8.150 nan 0.000 0.476 34 S N -1.556 114.142 115.700 -0.004 0.000 4.159 34 S HA -0.003 4.467 4.470 -0.000 0.000 0.532 34 S C 0.246 174.847 174.600 0.001 0.000 0.750 34 S CA 0.018 58.217 58.200 -0.001 0.000 1.254 34 S CB -1.487 61.712 63.200 -0.001 0.000 0.732 34 S HN 1.437 nan 8.310 nan 0.000 0.689 35 G N -0.125 108.676 108.800 0.001 0.000 2.667 35 G HA2 0.693 4.653 3.960 -0.000 0.000 0.310 35 G HA3 0.693 4.653 3.960 -0.000 0.000 0.310 35 G C 0.114 175.017 174.900 0.005 0.000 1.259 35 G CA -0.368 44.734 45.100 0.004 0.000 1.019 35 G HN 0.296 nan 8.290 nan 0.000 0.496 36 Q N -1.464 118.340 119.800 0.007 0.000 2.536 36 Q HA 0.109 4.449 4.340 -0.000 0.000 0.212 36 Q C 2.080 178.085 176.000 0.009 0.000 0.743 36 Q CA -0.018 55.789 55.803 0.007 0.000 0.929 36 Q CB -0.446 28.296 28.738 0.006 0.000 1.313 36 Q HN 0.386 nan 8.270 nan 0.000 0.524 37 L N 1.585 122.814 121.223 0.010 0.000 2.651 37 L HA -0.022 4.318 4.340 -0.000 0.000 0.236 37 L C 0.573 177.451 176.870 0.014 0.000 1.173 37 L CA 0.835 55.681 54.840 0.011 0.000 0.843 37 L CB -1.865 40.200 42.059 0.011 0.000 0.964 37 L HN 0.148 nan 8.230 nan 0.000 0.454 38 Q N 1.117 120.926 119.800 0.014 0.000 2.262 38 Q HA 0.093 4.433 4.340 -0.000 0.000 0.272 38 Q C -0.305 175.708 176.000 0.021 0.000 1.076 38 Q CA -0.053 55.760 55.803 0.017 0.000 0.905 38 Q CB 0.651 29.396 28.738 0.012 0.000 1.182 38 Q HN 0.528 nan 8.270 nan 0.000 0.390 39 Q N 1.954 121.772 119.800 0.029 0.000 2.241 39 Q HA 0.169 4.509 4.340 -0.000 0.000 0.254 39 Q C 0.228 176.262 176.000 0.056 0.000 0.917 39 Q CA -0.093 55.736 55.803 0.043 0.000 0.919 39 Q CB 1.860 30.626 28.738 0.046 0.000 1.237 39 Q HN 0.728 nan 8.270 nan 0.000 0.434 40 S N 2.905 118.641 115.700 0.060 0.000 2.496 40 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 40 S C 1.349 175.988 174.600 0.066 0.000 0.996 40 S CA 0.743 58.971 58.200 0.047 0.000 0.927 40 S CB -0.286 62.931 63.200 0.028 0.000 0.774 40 S HN 0.794 nan 8.310 nan 0.000 0.524 41 H N 2.918 121.989 119.070 0.003 0.000 2.256 41 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 41 H C 1.995 177.325 175.328 0.004 0.000 1.071 41 H CA 2.045 58.095 56.048 0.003 0.000 1.280 41 H CB -0.431 29.333 29.762 0.004 0.000 1.370 41 H HN 0.457 nan 8.280 nan 0.000 0.490 42 L N 0.108 121.503 121.223 0.286 0.000 2.376 42 L HA -0.023 4.317 4.340 -0.000 0.000 0.219 42 L C 2.716 179.637 176.870 0.084 0.000 1.133 42 L CA 0.664 55.615 54.840 0.186 0.000 0.816 42 L CB -1.621 40.511 42.059 0.121 0.000 0.933 42 L HN 0.208 nan 8.230 nan 0.000 0.449 43 L N 0.851 122.110 121.223 0.060 0.000 1.990 43 L HA -0.245 4.095 4.340 -0.000 0.000 0.213 43 L C 2.903 179.782 176.870 0.015 0.000 1.072 43 L CA 2.137 56.994 54.840 0.029 0.000 0.755 43 L CB -0.586 41.483 42.059 0.017 0.000 0.889 43 L HN 0.346 nan 8.230 nan 0.000 0.432 44 K N -1.098 119.301 120.400 -0.001 0.000 2.243 44 K HA -0.096 4.224 4.320 -0.000 0.000 0.201 44 K C 2.234 178.827 176.600 -0.013 0.000 1.051 44 K CA 0.393 56.669 56.287 -0.017 0.000 0.970 44 K CB 0.251 32.726 32.500 -0.042 0.000 0.755 44 K HN 0.210 nan 8.250 nan 0.000 0.465 45 Q N 0.425 120.225 119.800 -0.000 0.000 2.046 45 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 45 Q C 2.189 178.212 176.000 0.038 0.000 0.975 45 Q CA 1.226 57.044 55.803 0.024 0.000 0.836 45 Q CB -0.244 28.553 28.738 0.098 0.000 0.896 45 Q HN 0.157 nan 8.270 nan 0.000 0.428 46 V N 2.301 122.243 119.914 0.046 0.000 2.332 46 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 46 V C 2.487 178.597 176.094 0.027 0.000 1.055 46 V CA 2.323 64.647 62.300 0.040 0.000 1.038 46 V CB -0.799 31.049 31.823 0.042 0.000 0.651 46 V HN 0.455 nan 8.190 nan 0.000 0.450 47 R N 0.333 120.845 120.500 0.019 0.000 2.120 47 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 47 R C 2.269 178.576 176.300 0.011 0.000 1.123 47 R CA 1.437 57.545 56.100 0.013 0.000 0.975 47 R CB -0.485 29.818 30.300 0.006 0.000 0.866 47 R HN 0.279 nan 8.270 nan 0.000 0.446 48 R N 1.237 121.743 120.500 0.010 0.000 2.073 48 R HA -0.002 4.338 4.340 -0.000 0.000 0.229 48 R C 1.849 178.157 176.300 0.012 0.000 1.120 48 R CA 1.735 57.840 56.100 0.007 0.000 0.967 48 R CB -0.536 29.766 30.300 0.003 0.000 0.862 48 R HN 0.380 nan 8.270 nan 0.000 0.436 49 D N 0.006 120.418 120.400 0.019 0.000 2.088 49 D HA -0.157 4.483 4.640 -0.000 0.000 0.191 49 D C 1.837 178.147 176.300 0.017 0.000 0.992 49 D CA 2.123 56.135 54.000 0.021 0.000 0.831 49 D CB -0.474 40.342 40.800 0.027 0.000 0.973 49 D HN 0.199 nan 8.370 nan 0.000 0.447 50 V N -0.499 119.426 119.914 0.019 0.000 2.828 50 V HA -0.113 4.007 4.120 -0.000 0.000 0.260 50 V C 2.084 178.186 176.094 0.014 0.000 1.101 50 V CA 1.823 64.134 62.300 0.017 0.000 1.123 50 V CB -0.881 30.954 31.823 0.020 0.000 0.704 50 V HN 0.148 nan 8.190 nan 0.000 0.493 51 A N 0.573 123.400 122.820 0.012 0.000 1.901 51 A HA 0.122 4.442 4.320 -0.000 0.000 0.210 51 A C 2.379 179.968 177.584 0.008 0.000 1.208 51 A CA 0.911 52.953 52.037 0.009 0.000 0.644 51 A CB -0.386 18.618 19.000 0.007 0.000 0.863 51 A HN 0.470 nan 8.150 nan 0.000 0.454 52 R N -0.525 119.980 120.500 0.009 0.000 2.094 52 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 52 R C 2.028 178.333 176.300 0.008 0.000 1.137 52 R CA 1.588 57.693 56.100 0.008 0.000 0.943 52 R CB -0.893 29.413 30.300 0.010 0.000 0.850 52 R HN 0.370 nan 8.270 nan 0.000 0.433 53 V N 1.465 121.385 119.914 0.009 0.000 2.490 53 V HA -0.248 3.872 4.120 -0.000 0.000 0.250 53 V C 2.095 178.194 176.094 0.008 0.000 1.061 53 V CA 1.899 64.204 62.300 0.009 0.000 1.064 53 V CB -0.242 31.587 31.823 0.010 0.000 0.670 53 V HN 0.167 nan 8.190 nan 0.000 0.461 54 K N 0.654 121.059 120.400 0.008 0.000 2.148 54 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 54 K C 2.163 178.766 176.600 0.006 0.000 1.050 54 K CA 2.022 58.313 56.287 0.007 0.000 0.942 54 K CB -0.635 31.870 32.500 0.008 0.000 0.724 54 K HN 0.750 nan 8.250 nan 0.000 0.446 55 T N -1.367 113.191 114.554 0.005 0.000 2.770 55 T HA -0.076 4.274 4.350 -0.000 0.000 0.263 55 T C 1.721 176.423 174.700 0.004 0.000 1.039 55 T CA 0.937 63.039 62.100 0.004 0.000 1.142 55 T CB -0.340 68.531 68.868 0.004 0.000 0.868 55 T HN 0.022 nan 8.240 nan 0.000 0.435 56 L N 1.040 122.266 121.223 0.005 0.000 2.131 56 L HA 0.187 4.527 4.340 -0.000 0.000 0.210 56 L C 2.623 179.495 176.870 0.004 0.000 1.092 56 L CA 1.111 55.954 54.840 0.004 0.000 0.759 56 L CB -1.012 41.050 42.059 0.005 0.000 0.903 56 L HN 0.275 nan 8.230 nan 0.000 0.435 57 L N -0.667 120.559 121.223 0.005 0.000 2.079 57 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 57 L C 2.240 179.112 176.870 0.004 0.000 1.081 57 L CA 1.516 56.359 54.840 0.004 0.000 0.752 57 L CB -0.479 41.583 42.059 0.005 0.000 0.896 57 L HN 0.407 nan 8.230 nan 0.000 0.433 58 N N -0.144 118.558 118.700 0.004 0.000 2.333 58 N HA -0.136 4.603 4.740 -0.000 0.000 0.178 58 N C 1.668 177.180 175.510 0.003 0.000 1.018 58 N CA 0.673 53.724 53.050 0.003 0.000 0.882 58 N CB 0.167 38.656 38.487 0.003 0.000 0.984 58 N HN 0.257 nan 8.380 nan 0.000 0.434 59 E N -0.280 119.922 120.200 0.003 0.000 2.204 59 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 59 E C 0.299 176.900 176.600 0.002 0.000 0.990 59 E CA 0.702 57.104 56.400 0.003 0.000 0.821 59 E CB 0.158 29.860 29.700 0.003 0.000 0.750 59 E HN 0.268 nan 8.360 nan 0.000 0.477 60 K N 0.000 120.402 120.400 0.003 0.000 2.780 60 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 60 K CA 0.000 56.288 56.287 0.002 0.000 0.838 60 K CB 0.000 32.502 32.500 0.003 0.000 1.064 60 K HN 0.000 nan 8.250 nan 0.000 0.543