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 2gya_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 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 K N 0.676 121.086 120.400 0.016 0.000 2.221 2 K HA 0.813 5.133 4.320 -0.000 0.000 0.243 2 K C 0.836 177.442 176.600 0.010 0.000 0.968 2 K CA 0.131 56.426 56.287 0.014 0.000 0.846 2 K CB 2.041 34.549 32.500 0.013 0.000 1.141 2 K HN 0.790 nan 8.250 nan 0.000 0.434 3 A N 2.896 125.721 122.820 0.009 0.000 1.958 3 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 3 A C 1.612 179.200 177.584 0.006 0.000 1.178 3 A CA 1.924 53.965 52.037 0.007 0.000 0.642 3 A CB -0.511 18.492 19.000 0.006 0.000 0.816 3 A HN 0.885 nan 8.150 nan 0.000 0.453 4 K N -0.490 119.914 120.400 0.006 0.000 2.063 4 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 4 K C 1.952 178.555 176.600 0.005 0.000 1.048 4 K CA 1.717 58.007 56.287 0.005 0.000 0.928 4 K CB -0.221 32.282 32.500 0.005 0.000 0.713 4 K HN 0.687 nan 8.250 nan 0.000 0.442 5 E N 0.504 120.708 120.200 0.007 0.000 2.072 5 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 5 E C 1.965 178.568 176.600 0.006 0.000 0.985 5 E CA 0.660 57.064 56.400 0.006 0.000 0.801 5 E CB 0.054 29.759 29.700 0.008 0.000 0.750 5 E HN 0.121 nan 8.360 nan 0.000 0.452 6 L N 0.847 122.074 121.223 0.006 0.000 2.056 6 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 6 L C 2.307 179.179 176.870 0.004 0.000 1.078 6 L CA 1.559 56.402 54.840 0.006 0.000 0.749 6 L CB -1.010 41.053 42.059 0.006 0.000 0.901 6 L HN 0.136 nan 8.230 nan 0.000 0.433 7 R N -0.040 120.463 120.500 0.004 0.000 2.096 7 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 7 R C 2.083 178.385 176.300 0.003 0.000 1.127 7 R CA 1.242 57.344 56.100 0.003 0.000 0.968 7 R CB -0.236 30.066 30.300 0.003 0.000 0.861 7 R HN 0.438 nan 8.270 nan 0.000 0.440 8 E N 1.545 121.747 120.200 0.003 0.000 2.150 8 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 8 E C -0.083 176.519 176.600 0.003 0.000 0.985 8 E CA 0.707 57.108 56.400 0.003 0.000 0.814 8 E CB 0.247 29.948 29.700 0.003 0.000 0.752 8 E HN 0.168 nan 8.360 nan 0.000 0.466 9 K N 1.088 121.490 120.400 0.003 0.000 2.380 9 K HA 0.047 4.367 4.320 -0.000 0.000 0.267 9 K C 0.117 176.719 176.600 0.002 0.000 0.990 9 K CA -0.249 56.040 56.287 0.003 0.000 0.946 9 K CB 1.167 33.669 32.500 0.003 0.000 0.937 9 K HN -0.062 nan 8.250 nan 0.000 0.491 10 S N 0.584 116.285 115.700 0.001 0.000 2.645 10 S HA 0.054 4.524 4.470 -0.000 0.000 0.266 10 S C 1.555 176.155 174.600 0.001 0.000 1.258 10 S CA -0.822 57.378 58.200 0.001 0.000 0.990 10 S CB 0.976 64.177 63.200 0.000 0.000 0.967 10 S HN 0.370 nan 8.310 nan 0.000 0.556 11 V N 2.682 122.597 119.914 0.000 0.000 2.392 11 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 11 V C 2.440 178.533 176.094 -0.000 0.000 1.059 11 V CA 2.474 64.774 62.300 0.000 0.000 1.051 11 V CB -1.272 30.551 31.823 -0.000 0.000 0.658 11 V HN 0.970 nan 8.190 nan 0.000 0.455 12 E N 0.441 120.641 120.200 -0.001 0.000 2.107 12 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 12 E C 1.932 178.532 176.600 -0.001 0.000 0.982 12 E CA 1.376 57.775 56.400 -0.001 0.000 0.809 12 E CB -0.431 29.268 29.700 -0.002 0.000 0.756 12 E HN 0.684 nan 8.360 nan 0.000 0.459 13 E N 0.997 121.197 120.200 -0.000 0.000 2.153 13 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 13 E C 2.176 178.777 176.600 0.001 0.000 0.988 13 E CA 0.961 57.362 56.400 0.001 0.000 0.811 13 E CB -0.101 29.600 29.700 0.001 0.000 0.746 13 E HN 0.357 nan 8.360 nan 0.000 0.466 14 L N 0.707 121.931 121.223 0.001 0.000 2.217 14 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 14 L C 1.845 178.715 176.870 0.001 0.000 1.107 14 L CA 0.795 55.637 54.840 0.002 0.000 0.783 14 L CB -0.342 41.719 42.059 0.002 0.000 0.919 14 L HN 0.164 nan 8.230 nan 0.000 0.442 15 N N -1.000 117.700 118.700 -0.000 0.000 2.207 15 N HA -0.158 4.582 4.740 -0.000 0.000 0.182 15 N C 1.821 177.330 175.510 -0.003 0.000 1.020 15 N CA 1.384 54.433 53.050 -0.002 0.000 0.858 15 N CB -0.002 38.484 38.487 -0.003 0.000 0.991 15 N HN 0.129 nan 8.380 nan 0.000 0.427 16 T N 0.879 115.432 114.554 -0.002 0.000 2.915 16 T HA -0.061 4.289 4.350 -0.000 0.000 0.269 16 T C 1.622 176.322 174.700 -0.001 0.000 1.071 16 T CA 1.011 63.109 62.100 -0.003 0.000 1.132 16 T CB -0.008 68.858 68.868 -0.002 0.000 0.878 16 T HN 0.108 nan 8.240 nan 0.000 0.479 17 E N 0.874 121.075 120.200 0.002 0.000 2.046 17 E HA -0.022 4.328 4.350 -0.000 0.000 0.190 17 E C 2.247 178.851 176.600 0.006 0.000 0.982 17 E CA 0.507 56.910 56.400 0.005 0.000 0.800 17 E CB -0.516 29.188 29.700 0.006 0.000 0.756 17 E HN 0.361 nan 8.360 nan 0.000 0.449 18 L N 1.256 122.482 121.223 0.004 0.000 2.017 18 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 18 L C 2.391 179.263 176.870 0.003 0.000 1.073 18 L CA 1.345 56.189 54.840 0.005 0.000 0.745 18 L CB -0.838 41.223 42.059 0.003 0.000 0.894 18 L HN 0.158 nan 8.230 nan 0.000 0.432 19 L N 0.806 122.027 121.223 -0.003 0.000 2.083 19 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 19 L C 2.368 179.233 176.870 -0.008 0.000 1.083 19 L CA 1.810 56.643 54.840 -0.010 0.000 0.752 19 L CB -1.002 41.048 42.059 -0.015 0.000 0.899 19 L HN 0.394 nan 8.230 nan 0.000 0.433 20 N N -0.221 118.478 118.700 -0.001 0.000 2.171 20 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 20 N C 1.884 177.403 175.510 0.015 0.000 1.021 20 N CA 1.649 54.702 53.050 0.005 0.000 0.854 20 N CB -0.079 38.412 38.487 0.006 0.000 0.994 20 N HN 0.462 nan 8.380 nan 0.000 0.426 21 L N 0.789 122.023 121.223 0.018 0.000 2.093 21 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 21 L C 2.588 179.481 176.870 0.038 0.000 1.085 21 L CA 0.569 55.426 54.840 0.028 0.000 0.755 21 L CB -0.438 41.636 42.059 0.024 0.000 0.904 21 L HN 0.196 nan 8.230 nan 0.000 0.435 22 L N 0.196 121.436 121.223 0.029 0.000 2.131 22 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 22 L C 2.912 179.815 176.870 0.056 0.000 1.092 22 L CA 1.240 56.102 54.840 0.037 0.000 0.759 22 L CB -0.224 41.841 42.059 0.010 0.000 0.903 22 L HN 0.272 nan 8.230 nan 0.000 0.435 23 R N -0.316 120.203 120.500 0.031 0.000 2.075 23 R HA -0.245 4.095 4.340 -0.000 0.000 0.232 23 R C 2.084 178.450 176.300 0.109 0.000 1.126 23 R CA 1.721 57.844 56.100 0.038 0.000 0.963 23 R CB -0.118 30.187 30.300 0.009 0.000 0.858 23 R HN 0.296 nan 8.270 nan 0.000 0.435 24 E N 0.858 121.108 120.200 0.082 0.000 2.007 24 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 24 E C 1.968 178.629 176.600 0.102 0.000 0.999 24 E CA 1.889 58.338 56.400 0.082 0.000 0.811 24 E CB -0.243 29.491 29.700 0.056 0.000 0.762 24 E HN 0.410 nan 8.360 nan 0.000 0.450 25 Q N -0.980 118.878 119.800 0.096 0.000 2.242 25 Q HA -0.250 4.090 4.340 -0.000 0.000 0.211 25 Q C 2.073 178.144 176.000 0.118 0.000 0.992 25 Q CA 1.915 57.771 55.803 0.089 0.000 0.889 25 Q CB -0.361 28.426 28.738 0.081 0.000 0.913 25 Q HN 0.416 nan 8.270 nan 0.000 0.422 26 F N 2.046 121.999 119.950 0.006 0.000 2.128 26 F HA -0.164 4.362 4.527 -0.000 0.000 0.295 26 F C 1.818 177.621 175.800 0.005 0.000 1.100 26 F CA 1.776 59.779 58.000 0.005 0.000 1.260 26 F CB -0.300 38.702 39.000 0.004 0.000 1.009 26 F HN 0.336 nan 8.300 nan 0.000 0.476 27 N N 0.632 119.450 118.700 0.198 0.000 2.381 27 N HA -0.173 4.567 4.740 -0.000 0.000 0.182 27 N C 1.394 176.892 175.510 -0.020 0.000 1.025 27 N CA 1.613 54.708 53.050 0.076 0.000 0.888 27 N CB -1.027 37.528 38.487 0.114 0.000 0.965 27 N HN 0.429 nan 8.380 nan 0.000 0.438 28 L N -0.406 120.812 121.223 -0.007 0.000 2.376 28 L HA 0.120 4.460 4.340 -0.000 0.000 0.219 28 L C 1.924 178.754 176.870 -0.067 0.000 1.133 28 L CA 0.284 55.112 54.840 -0.020 0.000 0.816 28 L CB -0.251 41.813 42.059 0.009 0.000 0.933 28 L HN 0.164 nan 8.230 nan 0.000 0.449 29 R N 0.214 120.628 120.500 -0.143 0.000 2.341 29 R HA -0.084 4.256 4.340 -0.000 0.000 0.213 29 R C 1.798 178.006 176.300 -0.154 0.000 1.082 29 R CA 0.754 56.741 56.100 -0.188 0.000 1.017 29 R CB -0.460 29.618 30.300 -0.370 0.000 0.860 29 R HN 0.486 nan 8.270 nan 0.000 0.473 30 M N 0.775 120.301 119.600 -0.123 0.000 2.706 30 M HA -0.155 4.325 4.480 -0.000 0.000 0.253 30 M C 1.557 177.821 176.300 -0.060 0.000 1.063 30 M CA 1.102 56.350 55.300 -0.086 0.000 1.067 30 M CB -0.137 32.429 32.600 -0.056 0.000 1.423 30 M HN 0.001 nan 8.290 nan 0.000 0.530 31 Q N 0.266 120.031 119.800 -0.057 0.000 2.061 31 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 31 Q C 2.309 178.286 176.000 -0.039 0.000 0.984 31 Q CA 2.078 57.858 55.803 -0.039 0.000 0.846 31 Q CB -0.751 27.966 28.738 -0.035 0.000 0.902 31 Q HN 0.632 nan 8.270 nan 0.000 0.421 32 A N 1.042 123.832 122.820 -0.050 0.000 1.972 32 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 32 A C 2.237 179.797 177.584 -0.040 0.000 1.169 32 A CA 1.622 53.633 52.037 -0.044 0.000 0.635 32 A CB -0.549 18.420 19.000 -0.052 0.000 0.810 32 A HN 0.357 nan 8.150 nan 0.000 0.446 33 A N -1.336 121.456 122.820 -0.047 0.000 2.216 33 A HA 0.267 4.587 4.320 -0.000 0.000 0.214 33 A C 1.270 178.838 177.584 -0.027 0.000 1.160 33 A CA 1.132 53.146 52.037 -0.038 0.000 0.725 33 A CB -0.711 18.262 19.000 -0.045 0.000 0.784 33 A HN 1.041 nan 8.150 nan 0.000 0.472 34 S N -1.761 113.924 115.700 -0.026 0.000 3.698 34 S HA -0.132 4.338 4.470 -0.000 0.000 0.338 34 S C 0.797 175.387 174.600 -0.016 0.000 1.089 34 S CA 0.292 58.481 58.200 -0.018 0.000 0.991 34 S CB -1.980 61.211 63.200 -0.015 0.000 0.909 34 S HN 1.477 nan 8.310 nan 0.000 0.485 35 G N -0.116 108.673 108.800 -0.018 0.000 2.594 35 G HA2 0.377 4.337 3.960 -0.000 0.000 0.243 35 G HA3 0.377 4.337 3.960 -0.000 0.000 0.243 35 G C 0.547 175.441 174.900 -0.009 0.000 1.229 35 G CA -0.266 44.826 45.100 -0.014 0.000 0.843 35 G HN 0.362 nan 8.290 nan 0.000 0.578 36 Q N 0.391 120.187 119.800 -0.006 0.000 2.226 36 Q HA 0.092 4.432 4.340 -0.000 0.000 0.199 36 Q C 2.576 178.575 176.000 -0.002 0.000 0.945 36 Q CA 0.341 56.142 55.803 -0.004 0.000 0.861 36 Q CB -0.355 28.381 28.738 -0.003 0.000 0.953 36 Q HN 0.429 nan 8.270 nan 0.000 0.490 37 L N 1.790 123.012 121.223 -0.002 0.000 2.197 37 L HA -0.208 4.132 4.340 -0.000 0.000 0.215 37 L C 1.109 177.980 176.870 0.001 0.000 1.095 37 L CA 1.296 56.136 54.840 -0.001 0.000 0.764 37 L CB -1.648 40.411 42.059 -0.000 0.000 0.897 37 L HN 0.348 nan 8.230 nan 0.000 0.436 38 Q N 0.671 120.471 119.800 0.000 0.000 2.450 38 Q HA 0.052 4.392 4.340 -0.000 0.000 0.294 38 Q C 0.019 176.025 176.000 0.011 0.000 1.129 38 Q CA 0.100 55.905 55.803 0.004 0.000 0.970 38 Q CB 0.257 28.994 28.738 -0.002 0.000 1.294 38 Q HN 0.220 nan 8.270 nan 0.000 0.453 39 Q N 0.507 120.320 119.800 0.021 0.000 2.280 39 Q HA 0.177 4.517 4.340 -0.000 0.000 0.259 39 Q C -0.274 175.759 176.000 0.054 0.000 0.964 39 Q CA 0.133 55.958 55.803 0.035 0.000 0.844 39 Q CB 1.795 30.554 28.738 0.035 0.000 1.334 39 Q HN 0.774 nan 8.270 nan 0.000 0.423 40 S N 3.193 118.923 115.700 0.049 0.000 2.420 40 S HA -0.234 4.236 4.470 -0.000 0.000 0.237 40 S C 1.405 176.041 174.600 0.061 0.000 1.023 40 S CA 1.923 60.148 58.200 0.041 0.000 0.991 40 S CB -0.259 62.956 63.200 0.024 0.000 0.792 40 S HN 0.789 nan 8.310 nan 0.000 0.488 41 H N 2.971 122.041 119.070 -0.000 0.000 2.274 41 H HA -0.099 4.457 4.556 0.000 0.000 0.296 41 H C 2.277 177.606 175.328 0.002 0.000 1.061 41 H CA 2.194 58.243 56.048 0.001 0.000 1.226 41 H CB -0.730 29.033 29.762 0.001 0.000 1.370 41 H HN 0.463 nan 8.280 nan 0.000 0.507 42 L N 0.457 121.894 121.223 0.357 0.000 2.129 42 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 42 L C 2.820 179.748 176.870 0.096 0.000 1.087 42 L CA 1.291 56.268 54.840 0.227 0.000 0.757 42 L CB -2.021 40.117 42.059 0.131 0.000 0.896 42 L HN 0.261 nan 8.230 nan 0.000 0.434 43 L N 0.369 121.631 121.223 0.065 0.000 2.042 43 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 43 L C 2.899 179.776 176.870 0.011 0.000 1.076 43 L CA 1.906 56.764 54.840 0.031 0.000 0.749 43 L CB -0.623 41.447 42.059 0.019 0.000 0.893 43 L HN 0.343 nan 8.230 nan 0.000 0.432 44 K N -0.761 119.632 120.400 -0.012 0.000 2.366 44 K HA -0.102 4.218 4.320 -0.000 0.000 0.198 44 K C 2.149 178.723 176.600 -0.045 0.000 1.044 44 K CA 0.519 56.783 56.287 -0.039 0.000 0.973 44 K CB 0.275 32.731 32.500 -0.074 0.000 0.767 44 K HN 0.236 nan 8.250 nan 0.000 0.475 45 Q N 0.100 119.881 119.800 -0.032 0.000 2.163 45 Q HA -0.036 4.303 4.340 -0.000 0.000 0.198 45 Q C 2.106 178.116 176.000 0.017 0.000 0.954 45 Q CA 0.770 56.566 55.803 -0.012 0.000 0.851 45 Q CB 0.107 28.869 28.738 0.039 0.000 0.928 45 Q HN 0.139 nan 8.270 nan 0.000 0.459 46 V N 2.397 122.329 119.914 0.029 0.000 2.332 46 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 46 V C 2.458 178.565 176.094 0.022 0.000 1.055 46 V CA 2.381 64.700 62.300 0.031 0.000 1.038 46 V CB -0.730 31.116 31.823 0.038 0.000 0.651 46 V HN 0.447 nan 8.190 nan 0.000 0.450 47 R N 0.254 120.763 120.500 0.014 0.000 2.115 47 R HA -0.136 4.204 4.340 -0.000 0.000 0.230 47 R C 2.265 178.568 176.300 0.006 0.000 1.111 47 R CA 1.331 57.437 56.100 0.010 0.000 0.976 47 R CB -0.464 29.839 30.300 0.005 0.000 0.870 47 R HN 0.289 nan 8.270 nan 0.000 0.445 48 R N 1.150 121.650 120.500 0.001 0.000 2.075 48 R HA 0.024 4.364 4.340 -0.000 0.000 0.226 48 R C 1.834 178.137 176.300 0.006 0.000 1.114 48 R CA 1.619 57.719 56.100 -0.001 0.000 0.972 48 R CB -0.470 29.825 30.300 -0.009 0.000 0.869 48 R HN 0.345 nan 8.270 nan 0.000 0.437 49 D N 0.052 120.459 120.400 0.012 0.000 2.092 49 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 49 D C 1.840 178.148 176.300 0.013 0.000 0.994 49 D CA 2.021 56.030 54.000 0.015 0.000 0.828 49 D CB -0.308 40.506 40.800 0.022 0.000 0.963 49 D HN 0.196 nan 8.370 nan 0.000 0.450 50 V N -0.427 119.496 119.914 0.015 0.000 2.720 50 V HA -0.084 4.036 4.120 -0.000 0.000 0.256 50 V C 2.216 178.315 176.094 0.010 0.000 1.082 50 V CA 1.701 64.009 62.300 0.013 0.000 1.101 50 V CB -0.885 30.948 31.823 0.017 0.000 0.693 50 V HN 0.114 nan 8.190 nan 0.000 0.479 51 A N 0.822 123.647 122.820 0.008 0.000 1.878 51 A HA 0.028 4.348 4.320 -0.000 0.000 0.213 51 A C 2.407 179.994 177.584 0.005 0.000 1.192 51 A CA 1.242 53.283 52.037 0.006 0.000 0.619 51 A CB -0.432 18.571 19.000 0.004 0.000 0.837 51 A HN 0.513 nan 8.150 nan 0.000 0.446 52 R N -0.672 119.831 120.500 0.006 0.000 2.082 52 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 52 R C 2.082 178.385 176.300 0.005 0.000 1.136 52 R CA 1.518 57.621 56.100 0.005 0.000 0.935 52 R CB -0.993 29.311 30.300 0.007 0.000 0.842 52 R HN 0.359 nan 8.270 nan 0.000 0.430 53 V N 1.575 121.493 119.914 0.007 0.000 2.392 53 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 53 V C 2.146 178.242 176.094 0.005 0.000 1.059 53 V CA 2.019 64.323 62.300 0.006 0.000 1.051 53 V CB -0.275 31.552 31.823 0.007 0.000 0.658 53 V HN 0.192 nan 8.190 nan 0.000 0.455 54 K N 0.579 120.981 120.400 0.005 0.000 2.057 54 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 54 K C 2.248 178.850 176.600 0.003 0.000 1.050 54 K CA 2.230 58.519 56.287 0.004 0.000 0.935 54 K CB -0.780 31.723 32.500 0.004 0.000 0.715 54 K HN 0.770 nan 8.250 nan 0.000 0.439 55 T N -1.125 113.431 114.554 0.003 0.000 2.777 55 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 55 T C 1.757 176.458 174.700 0.002 0.000 1.040 55 T CA 1.110 63.211 62.100 0.002 0.000 1.141 55 T CB -0.385 68.484 68.868 0.002 0.000 0.868 55 T HN 0.024 nan 8.240 nan 0.000 0.444 56 L N 0.845 122.070 121.223 0.003 0.000 2.131 56 L HA 0.199 4.539 4.340 -0.000 0.000 0.210 56 L C 2.586 179.457 176.870 0.002 0.000 1.092 56 L CA 1.077 55.918 54.840 0.003 0.000 0.759 56 L CB -0.913 41.148 42.059 0.003 0.000 0.903 56 L HN 0.278 nan 8.230 nan 0.000 0.435 57 L N -0.755 120.469 121.223 0.002 0.000 2.131 57 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 57 L C 2.255 179.126 176.870 0.001 0.000 1.092 57 L CA 1.288 56.129 54.840 0.002 0.000 0.759 57 L CB -0.456 41.604 42.059 0.002 0.000 0.903 57 L HN 0.395 nan 8.230 nan 0.000 0.435 58 N N 0.116 118.817 118.700 0.001 0.000 2.250 58 N HA -0.168 4.572 4.740 -0.000 0.000 0.181 58 N C 1.693 177.203 175.510 0.001 0.000 1.017 58 N CA 0.967 54.018 53.050 0.001 0.000 0.866 58 N CB 0.126 38.614 38.487 0.001 0.000 0.985 58 N HN 0.268 nan 8.380 nan 0.000 0.429 59 E N -0.327 119.874 120.200 0.001 0.000 2.204 59 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 59 E C 0.344 176.945 176.600 0.001 0.000 0.990 59 E CA 0.701 57.101 56.400 0.001 0.000 0.821 59 E CB 0.129 29.830 29.700 0.002 0.000 0.750 59 E HN 0.280 nan 8.360 nan 0.000 0.477 60 K N 0.000 120.401 120.400 0.001 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 0.001 0.000 0.838 60 K CB 0.000 32.501 32.500 0.001 0.000 1.064 60 K HN 0.000 nan 8.250 nan 0.000 0.543