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 2qbk_1_X DATA FIRST_RESID 1 DATA SEQUENCE MKAKELREKS VEELNTELLN LLREQFNLRM QAASGQLQQS HLLKQVRRDV DATA SEQUENCE ARVKTLLNEK AGA 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 K N 1.393 121.795 120.400 0.002 0.000 1.981 2 K HA 0.065 4.385 4.320 0.000 0.000 0.227 2 K C 1.898 178.499 176.600 0.001 0.000 1.030 2 K CA 1.836 58.124 56.287 0.002 0.000 1.042 2 K CB -0.405 32.096 32.500 0.002 0.000 0.749 2 K HN 0.311 nan 8.250 nan 0.000 0.445 3 A N 1.382 124.203 122.820 0.001 0.000 2.121 3 A HA -0.142 4.178 4.320 0.000 0.000 0.218 3 A C 2.079 179.664 177.584 0.001 0.000 1.154 3 A CA 1.302 53.340 52.037 0.001 0.000 0.679 3 A CB -0.476 18.525 19.000 0.001 0.000 0.795 3 A HN 0.385 nan 8.150 nan 0.000 0.458 4 K N 0.043 120.444 120.400 0.001 0.000 2.044 4 K HA -0.230 4.090 4.320 0.000 0.000 0.210 4 K C 1.603 178.204 176.600 0.000 0.000 1.049 4 K CA 1.793 58.081 56.287 0.001 0.000 0.927 4 K CB -0.120 32.380 32.500 0.001 0.000 0.713 4 K HN 0.406 nan 8.250 nan 0.000 0.443 5 E N 0.779 120.979 120.200 0.000 0.000 2.153 5 E HA -0.119 4.231 4.350 0.000 0.000 0.194 5 E C 0.950 177.550 176.600 0.000 0.000 0.988 5 E CA 0.375 56.775 56.400 0.000 0.000 0.811 5 E CB -0.239 29.461 29.700 0.000 0.000 0.746 5 E HN 0.249 nan 8.360 nan 0.000 0.466 6 L N 0.968 122.192 121.223 0.000 0.000 2.492 6 L HA -0.029 4.311 4.340 0.000 0.000 0.280 6 L C 1.413 178.283 176.870 0.000 0.000 1.240 6 L CA 0.416 55.256 54.840 0.000 0.000 0.831 6 L CB -0.304 41.756 42.059 0.000 0.000 1.100 6 L HN 0.189 nan 8.230 nan 0.000 0.505 7 R N 0.383 120.883 120.500 0.000 0.000 4.023 7 R HA -0.205 4.135 4.340 0.000 0.000 0.368 7 R C 1.053 177.353 176.300 -0.000 0.000 1.187 7 R CA 1.491 57.591 56.100 -0.000 0.000 1.089 7 R CB -1.251 29.049 30.300 0.000 0.000 1.574 7 R HN 0.745 nan 8.270 nan 0.000 0.564 8 E N 0.980 121.180 120.200 -0.000 0.000 2.502 8 E HA -0.003 4.347 4.350 0.000 0.000 0.194 8 E C -0.379 176.221 176.600 -0.001 0.000 1.062 8 E CA 0.339 56.739 56.400 -0.001 0.000 0.867 8 E CB 0.109 29.808 29.700 -0.001 0.000 0.888 8 E HN 0.217 nan 8.360 nan 0.000 0.510 9 K N -0.497 119.902 120.400 -0.001 0.000 7.454 9 K HA -0.201 4.119 4.320 0.000 0.000 0.649 9 K C 1.079 177.678 176.600 -0.001 0.000 2.590 9 K CA 0.615 56.902 56.287 -0.001 0.000 1.946 9 K CB -0.849 31.650 32.500 -0.001 0.000 2.011 9 K HN 0.196 nan 8.250 nan 0.000 0.289 10 S N 0.697 116.396 115.700 -0.001 0.000 2.393 10 S HA -0.315 4.155 4.470 0.000 0.000 0.235 10 S C 1.757 176.356 174.600 -0.002 0.000 1.061 10 S CA 1.963 60.162 58.200 -0.001 0.000 1.129 10 S CB -0.781 62.419 63.200 -0.001 0.000 1.011 10 S HN 0.439 nan 8.310 nan 0.000 0.436 11 V N 2.635 122.548 119.914 -0.002 0.000 2.215 11 V HA -0.281 3.839 4.120 0.000 0.000 0.249 11 V C 2.728 178.820 176.094 -0.003 0.000 1.054 11 V CA 2.504 64.802 62.300 -0.003 0.000 1.012 11 V CB -1.488 30.333 31.823 -0.003 0.000 0.639 11 V HN 0.447 nan 8.190 nan 0.000 0.448 12 E N -0.095 120.103 120.200 -0.002 0.000 2.171 12 E HA -0.212 4.138 4.350 0.000 0.000 0.197 12 E C 2.251 178.849 176.600 -0.002 0.000 0.997 12 E CA 1.379 57.778 56.400 -0.002 0.000 0.810 12 E CB -0.293 29.406 29.700 -0.002 0.000 0.738 12 E HN 0.606 nan 8.360 nan 0.000 0.467 13 E N 0.093 120.292 120.200 -0.002 0.000 2.047 13 E HA -0.145 4.205 4.350 0.000 0.000 0.191 13 E C 2.063 178.662 176.600 -0.002 0.000 0.987 13 E CA 0.463 56.862 56.400 -0.002 0.000 0.799 13 E CB -0.297 29.402 29.700 -0.001 0.000 0.752 13 E HN 0.209 nan 8.360 nan 0.000 0.449 14 L N 2.050 123.271 121.223 -0.003 0.000 2.021 14 L HA -0.257 4.083 4.340 0.000 0.000 0.215 14 L C 1.917 178.784 176.870 -0.005 0.000 1.074 14 L CA 2.466 57.304 54.840 -0.004 0.000 0.760 14 L CB -1.345 40.712 42.059 -0.004 0.000 0.889 14 L HN 0.259 nan 8.230 nan 0.000 0.433 15 N N -2.613 116.084 118.700 -0.005 0.000 2.396 15 N HA -0.127 4.613 4.740 0.000 0.000 0.180 15 N C 1.423 176.931 175.510 -0.005 0.000 1.028 15 N CA 1.282 54.328 53.050 -0.006 0.000 0.893 15 N CB -0.522 37.962 38.487 -0.006 0.000 0.967 15 N HN 0.156 nan 8.380 nan 0.000 0.440 16 T N 1.236 115.788 114.554 -0.003 0.000 2.545 16 T HA -0.224 4.126 4.350 0.000 0.000 0.261 16 T C 1.601 176.300 174.700 -0.001 0.000 1.097 16 T CA 2.038 64.137 62.100 -0.002 0.000 1.189 16 T CB -0.578 68.288 68.868 -0.002 0.000 0.863 16 T HN 0.619 nan 8.240 nan 0.000 0.405 17 E N 2.071 122.271 120.200 -0.001 0.000 2.187 17 E HA -0.149 4.201 4.350 0.000 0.000 0.199 17 E C 2.052 178.653 176.600 0.001 0.000 1.004 17 E CA 0.867 57.268 56.400 0.001 0.000 0.813 17 E CB -0.945 28.756 29.700 0.001 0.000 0.736 17 E HN 0.247 nan 8.360 nan 0.000 0.468 18 L N 0.149 121.371 121.223 -0.002 0.000 1.978 18 L HA -0.198 4.142 4.340 0.000 0.000 0.218 18 L C 2.194 179.062 176.870 -0.003 0.000 1.075 18 L CA 1.909 56.745 54.840 -0.006 0.000 0.767 18 L CB -0.945 41.108 42.059 -0.010 0.000 0.890 18 L HN 0.287 nan 8.230 nan 0.000 0.434 19 L N 0.092 121.314 121.223 -0.002 0.000 2.013 19 L HA -0.261 4.079 4.340 0.000 0.000 0.212 19 L C 2.294 179.170 176.870 0.010 0.000 1.073 19 L CA 2.042 56.883 54.840 0.002 0.000 0.753 19 L CB -1.176 40.883 42.059 0.001 0.000 0.890 19 L HN 0.413 nan 8.230 nan 0.000 0.432 20 N N -0.434 118.271 118.700 0.008 0.000 2.011 20 N HA -0.258 4.482 4.740 0.000 0.000 0.199 20 N C 1.814 177.339 175.510 0.025 0.000 1.047 20 N CA 1.689 54.746 53.050 0.012 0.000 0.863 20 N CB -0.466 38.026 38.487 0.007 0.000 1.056 20 N HN 0.256 nan 8.380 nan 0.000 0.427 21 L N 0.700 121.938 121.223 0.026 0.000 1.976 21 L HA -0.073 4.267 4.340 0.000 0.000 0.209 21 L C 0.990 177.899 176.870 0.066 0.000 1.071 21 L CA 0.180 55.047 54.840 0.045 0.000 0.746 21 L CB -0.670 41.407 42.059 0.031 0.000 0.890 21 L HN 0.229 nan 8.230 nan 0.000 0.432 22 L N 1.557 122.796 121.223 0.027 0.000 2.780 22 L HA -0.101 4.239 4.340 0.000 0.000 0.275 22 L C 0.855 177.758 176.870 0.055 0.000 1.153 22 L CA 0.586 55.429 54.840 0.005 0.000 0.993 22 L CB -0.336 41.708 42.059 -0.025 0.000 1.319 22 L HN 0.284 nan 8.230 nan 0.000 0.479 23 R N 2.038 122.621 120.500 0.138 0.000 1.252 23 R HA -0.367 3.973 4.340 0.000 0.000 0.031 23 R C 1.596 177.990 176.300 0.155 0.000 0.958 23 R CA 2.136 58.369 56.100 0.222 0.000 1.965 23 R CB -1.541 28.829 30.300 0.117 0.000 0.201 23 R HN 0.792 nan 8.270 nan 0.000 0.724 24 E N 0.595 120.845 120.200 0.083 0.000 2.187 24 E HA -0.232 4.118 4.350 0.000 0.000 0.199 24 E C 1.925 178.551 176.600 0.043 0.000 1.004 24 E CA 1.921 58.349 56.400 0.046 0.000 0.813 24 E CB 0.031 29.745 29.700 0.024 0.000 0.736 24 E HN 0.498 nan 8.360 nan 0.000 0.468 25 Q N -1.248 118.597 119.800 0.074 0.000 2.462 25 Q HA -0.024 4.316 4.340 0.000 0.000 0.224 25 Q C 1.856 177.907 176.000 0.085 0.000 0.911 25 Q CA 0.035 55.873 55.803 0.060 0.000 0.925 25 Q CB 0.030 28.804 28.738 0.060 0.000 1.063 25 Q HN 0.258 nan 8.270 nan 0.000 0.572 26 F N 1.924 121.869 119.950 -0.008 0.000 2.022 26 F HA -0.129 4.398 4.527 0.000 0.000 0.293 26 F C 1.785 177.582 175.800 -0.005 0.000 1.142 26 F CA 2.034 60.031 58.000 -0.006 0.000 1.177 26 F CB -0.557 38.440 39.000 -0.005 0.000 0.982 26 F HN 0.091 nan 8.300 nan 0.000 0.473 27 N N 0.636 119.419 118.700 0.139 0.000 2.069 27 N HA -0.260 4.480 4.740 0.000 0.000 0.196 27 N C 1.983 177.420 175.510 -0.121 0.000 1.024 27 N CA 1.506 54.549 53.050 -0.011 0.000 0.869 27 N CB -0.300 38.258 38.487 0.120 0.000 1.035 27 N HN 0.283 nan 8.380 nan 0.000 0.434 28 L N 0.981 122.167 121.223 -0.062 0.000 2.021 28 L HA -0.239 4.101 4.340 0.000 0.000 0.215 28 L C 2.430 179.234 176.870 -0.109 0.000 1.074 28 L CA 1.723 56.525 54.840 -0.064 0.000 0.760 28 L CB -0.858 41.178 42.059 -0.038 0.000 0.889 28 L HN 0.259 nan 8.230 nan 0.000 0.433 29 R N -1.024 119.376 120.500 -0.166 0.000 2.080 29 R HA -0.190 4.150 4.340 0.000 0.000 0.236 29 R C 2.353 178.525 176.300 -0.213 0.000 1.137 29 R CA 1.623 57.611 56.100 -0.186 0.000 0.943 29 R CB -0.192 29.968 30.300 -0.233 0.000 0.846 29 R HN 0.247 nan 8.270 nan 0.000 0.431 30 M N 0.363 119.763 119.600 -0.333 0.000 2.082 30 M HA -0.241 4.239 4.480 0.000 0.000 0.258 30 M C 2.289 178.506 176.300 -0.138 0.000 1.071 30 M CA 1.762 56.905 55.300 -0.261 0.000 1.103 30 M CB -1.482 30.929 32.600 -0.315 0.000 1.307 30 M HN 0.241 nan 8.290 nan 0.000 0.409 31 Q N 0.180 119.913 119.800 -0.113 0.000 2.045 31 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 31 Q C 2.063 178.032 176.000 -0.051 0.000 0.991 31 Q CA 2.482 58.248 55.803 -0.062 0.000 0.851 31 Q CB -0.186 28.526 28.738 -0.043 0.000 0.911 31 Q HN 0.564 nan 8.270 nan 0.000 0.418 32 A N 0.050 122.836 122.820 -0.058 0.000 2.070 32 A HA -0.055 4.265 4.320 0.000 0.000 0.220 32 A C 2.059 179.617 177.584 -0.043 0.000 1.159 32 A CA 1.529 53.541 52.037 -0.041 0.000 0.656 32 A CB -0.596 18.380 19.000 -0.040 0.000 0.800 32 A HN 0.558 nan 8.150 nan 0.000 0.453 33 A N -1.190 121.594 122.820 -0.059 0.000 2.081 33 A HA 0.208 4.528 4.320 0.000 0.000 0.214 33 A C 1.793 179.353 177.584 -0.040 0.000 1.158 33 A CA 1.190 53.195 52.037 -0.052 0.000 0.724 33 A CB -0.105 18.853 19.000 -0.071 0.000 0.826 33 A HN 0.348 nan 8.150 nan 0.000 0.463 34 S N -0.483 115.193 115.700 -0.040 0.000 2.583 34 S HA 0.462 4.932 4.470 0.000 0.000 0.239 34 S C 1.119 175.707 174.600 -0.020 0.000 0.966 34 S CA 0.373 58.557 58.200 -0.027 0.000 0.973 34 S CB -0.163 63.020 63.200 -0.027 0.000 0.794 34 S HN 1.354 nan 8.310 nan 0.000 0.463 35 G N 2.154 110.943 108.800 -0.019 0.000 2.527 35 G HA2 -0.401 3.559 3.960 0.000 0.000 0.262 35 G HA3 -0.401 3.559 3.960 0.000 0.000 0.262 35 G C 0.261 175.155 174.900 -0.011 0.000 1.153 35 G CA 0.420 45.512 45.100 -0.013 0.000 0.954 35 G HN 0.433 nan 8.290 nan 0.000 0.552 36 Q N -1.175 118.621 119.800 -0.006 0.000 2.363 36 Q HA -0.306 4.034 4.340 0.000 0.000 0.409 36 Q C 1.502 177.503 176.000 0.002 0.000 1.118 36 Q CA 1.846 57.648 55.803 -0.003 0.000 0.966 36 Q CB -1.247 27.488 28.738 -0.005 0.000 1.795 36 Q HN 1.468 nan 8.270 nan 0.000 0.941 37 L N 3.426 124.649 121.223 -0.001 0.000 2.878 37 L HA -0.173 4.167 4.340 0.000 0.000 0.285 37 L C 0.958 177.838 176.870 0.017 0.000 1.090 37 L CA 0.916 55.761 54.840 0.007 0.000 1.030 37 L CB -0.040 42.017 42.059 -0.005 0.000 1.431 37 L HN 0.417 nan 8.230 nan 0.000 0.456 38 Q N 3.278 123.096 119.800 0.030 0.000 2.186 38 Q HA 0.164 4.504 4.340 0.000 0.000 0.241 38 Q C -0.619 175.421 176.000 0.067 0.000 0.849 38 Q CA -0.403 55.419 55.803 0.032 0.000 1.053 38 Q CB 0.603 29.352 28.738 0.018 0.000 1.146 38 Q HN 0.605 nan 8.270 nan 0.000 0.475 39 Q N 1.564 121.430 119.800 0.110 0.000 2.788 39 Q HA 0.161 4.501 4.340 0.000 0.000 0.278 39 Q C 0.607 176.762 176.000 0.257 0.000 1.126 39 Q CA 0.079 56.038 55.803 0.259 0.000 1.017 39 Q CB 1.479 30.329 28.738 0.187 0.000 1.219 39 Q HN 0.447 nan 8.270 nan 0.000 0.503 40 S N 0.670 116.509 115.700 0.230 0.000 2.348 40 S HA -0.277 4.193 4.470 0.000 0.000 0.221 40 S C 1.730 176.440 174.600 0.183 0.000 1.033 40 S CA 1.758 60.044 58.200 0.143 0.000 1.010 40 S CB -0.879 62.370 63.200 0.082 0.000 0.891 40 S HN 0.834 nan 8.310 nan 0.000 0.442 41 H N 1.027 120.094 119.070 -0.004 0.000 2.437 41 H HA -0.091 4.465 4.556 0.000 0.000 0.296 41 H C 1.954 177.281 175.328 -0.001 0.000 1.121 41 H CA 1.137 57.184 56.048 -0.002 0.000 1.255 41 H CB -0.509 29.252 29.762 -0.001 0.000 1.366 41 H HN 0.279 nan 8.280 nan 0.000 0.512 42 L N 0.879 121.881 121.223 -0.369 0.000 1.970 42 L HA -0.162 4.178 4.340 0.000 0.000 0.212 42 L C 2.735 179.534 176.870 -0.118 0.000 1.071 42 L CA 1.510 56.154 54.840 -0.326 0.000 0.751 42 L CB -0.711 41.190 42.059 -0.263 0.000 0.889 42 L HN 0.360 nan 8.230 nan 0.000 0.432 43 L N -1.138 120.054 121.223 -0.052 0.000 2.079 43 L HA -0.256 4.084 4.340 0.000 0.000 0.210 43 L C 2.587 179.449 176.870 -0.013 0.000 1.081 43 L CA 1.018 55.844 54.840 -0.023 0.000 0.752 43 L CB -0.521 41.533 42.059 -0.007 0.000 0.896 43 L HN 0.228 nan 8.230 nan 0.000 0.433 44 K N 0.312 120.713 120.400 0.001 0.000 2.009 44 K HA -0.148 4.172 4.320 0.000 0.000 0.210 44 K C 1.424 178.022 176.600 -0.003 0.000 1.049 44 K CA 1.362 57.656 56.287 0.013 0.000 0.929 44 K CB -0.180 32.346 32.500 0.042 0.000 0.714 44 K HN 0.305 nan 8.250 nan 0.000 0.440 45 Q N -0.911 118.875 119.800 -0.024 0.000 2.604 45 Q HA 0.090 4.430 4.340 0.000 0.000 0.223 45 Q C 1.231 177.214 176.000 -0.029 0.000 1.169 45 Q CA 0.576 56.360 55.803 -0.032 0.000 1.059 45 Q CB 0.049 28.748 28.738 -0.064 0.000 2.962 45 Q HN -0.018 nan 8.270 nan 0.000 0.553 46 V N -1.000 118.895 119.914 -0.031 0.000 0.657 46 V HA -0.532 3.588 4.120 0.000 0.000 0.092 46 V C 1.806 177.895 176.094 -0.007 0.000 1.242 46 V CA 2.641 64.930 62.300 -0.019 0.000 3.205 46 V CB -1.534 30.277 31.823 -0.020 0.000 0.430 46 V HN 0.734 nan 8.190 nan 0.000 0.421 47 R N -0.115 120.383 120.500 -0.004 0.000 2.113 47 R HA -0.257 4.083 4.340 0.000 0.000 0.244 47 R C 2.180 178.480 176.300 0.001 0.000 1.142 47 R CA 2.405 58.506 56.100 0.002 0.000 0.953 47 R CB -0.431 29.871 30.300 0.003 0.000 0.860 47 R HN 0.597 nan 8.270 nan 0.000 0.438 48 R N 0.852 121.351 120.500 -0.001 0.000 2.113 48 R HA -0.174 4.166 4.340 0.000 0.000 0.244 48 R C 1.786 178.086 176.300 -0.001 0.000 1.142 48 R CA 2.269 58.369 56.100 0.000 0.000 0.953 48 R CB -0.409 29.891 30.300 -0.000 0.000 0.860 48 R HN 0.264 nan 8.270 nan 0.000 0.438 49 D N -0.817 119.581 120.400 -0.003 0.000 2.087 49 D HA -0.150 4.490 4.640 0.000 0.000 0.192 49 D C 1.896 178.196 176.300 -0.000 0.000 0.993 49 D CA 1.649 55.647 54.000 -0.003 0.000 0.828 49 D CB -0.383 40.413 40.800 -0.006 0.000 0.968 49 D HN -0.034 nan 8.370 nan 0.000 0.448 50 V N 1.369 121.283 119.914 0.001 0.000 2.277 50 V HA -0.359 3.761 4.120 0.000 0.000 0.253 50 V C 2.395 178.491 176.094 0.003 0.000 1.067 50 V CA 2.136 64.438 62.300 0.004 0.000 1.047 50 V CB -1.113 30.714 31.823 0.007 0.000 0.649 50 V HN 0.274 nan 8.190 nan 0.000 0.447 51 A N -0.258 122.564 122.820 0.003 0.000 1.842 51 A HA -0.315 4.005 4.320 0.000 0.000 0.217 51 A C 2.338 179.924 177.584 0.002 0.000 1.206 51 A CA 2.512 54.551 52.037 0.003 0.000 0.630 51 A CB -0.756 18.246 19.000 0.003 0.000 0.839 51 A HN 0.490 nan 8.150 nan 0.000 0.447 52 R N -0.947 119.554 120.500 0.002 0.000 2.143 52 R HA -0.201 4.139 4.340 0.000 0.000 0.239 52 R C 2.125 178.426 176.300 0.001 0.000 1.126 52 R CA 2.185 58.286 56.100 0.001 0.000 0.927 52 R CB -0.965 29.335 30.300 0.001 0.000 0.860 52 R HN 0.421 nan 8.270 nan 0.000 0.433 53 V N 1.283 121.197 119.914 0.001 0.000 2.252 53 V HA -0.321 3.799 4.120 0.000 0.000 0.249 53 V C 2.192 178.286 176.094 0.001 0.000 1.056 53 V CA 2.014 64.315 62.300 0.001 0.000 1.022 53 V CB -0.507 31.317 31.823 0.001 0.000 0.641 53 V HN 0.381 nan 8.190 nan 0.000 0.445 54 K N -0.440 119.961 120.400 0.002 0.000 2.280 54 K HA -0.131 4.189 4.320 0.000 0.000 0.202 54 K C 2.205 178.806 176.600 0.002 0.000 1.047 54 K CA 1.654 57.942 56.287 0.002 0.000 0.942 54 K CB -0.337 32.164 32.500 0.003 0.000 0.739 54 K HN 0.537 nan 8.250 nan 0.000 0.457 55 T N 1.547 116.102 114.554 0.002 0.000 2.770 55 T HA -0.057 4.293 4.350 0.000 0.000 0.263 55 T C 1.107 175.808 174.700 0.001 0.000 1.039 55 T CA 0.545 62.646 62.100 0.002 0.000 1.142 55 T CB 0.050 68.919 68.868 0.002 0.000 0.868 55 T HN -0.063 nan 8.240 nan 0.000 0.435 56 L N 1.097 122.321 121.223 0.001 0.000 2.420 56 L HA 0.111 4.451 4.340 0.000 0.000 0.198 56 L C 1.686 178.556 176.870 0.001 0.000 1.165 56 L CA 0.431 55.272 54.840 0.001 0.000 0.863 56 L CB -0.307 41.752 42.059 0.000 0.000 1.371 56 L HN 0.161 nan 8.230 nan 0.000 0.536 57 L N -1.392 119.831 121.223 0.000 0.000 3.153 57 L HA -0.432 3.908 4.340 0.000 0.000 0.369 57 L C 1.862 178.732 176.870 0.000 0.000 3.110 57 L CA 2.076 56.916 54.840 -0.000 0.000 2.423 57 L CB -1.564 40.495 42.059 -0.000 0.000 2.474 57 L HN 0.728 nan 8.230 nan 0.000 0.797 58 N N 0.601 119.302 118.700 0.000 0.000 2.000 58 N HA -0.188 4.552 4.740 0.000 0.000 0.197 58 N C 1.437 176.947 175.510 0.000 0.000 1.076 58 N CA 2.128 55.178 53.050 0.000 0.000 0.869 58 N CB -0.320 38.168 38.487 0.001 0.000 1.068 58 N HN 0.683 nan 8.380 nan 0.000 0.426 59 E N 1.143 121.343 120.200 0.001 0.000 2.136 59 E HA -0.266 4.084 4.350 0.000 0.000 0.208 59 E C 1.561 178.161 176.600 0.000 0.000 1.035 59 E CA 1.313 57.714 56.400 0.000 0.000 0.838 59 E CB -0.428 29.273 29.700 0.001 0.000 0.748 59 E HN 0.208 nan 8.360 nan 0.000 0.459 60 K N 1.273 121.673 120.400 0.000 0.000 2.001 60 K HA -0.042 4.278 4.320 0.000 0.000 0.214 60 K C 0.667 177.267 176.600 -0.000 0.000 1.050 60 K CA 1.237 57.524 56.287 -0.000 0.000 0.934 60 K CB -0.776 31.724 32.500 -0.000 0.000 0.718 60 K HN 0.270 nan 8.250 nan 0.000 0.443 61 A N 0.039 122.859 122.820 -0.000 0.000 2.580 61 A HA 0.294 4.614 4.320 0.000 0.000 0.244 61 A C 0.715 178.299 177.584 -0.000 0.000 1.045 61 A CA 1.139 53.175 52.037 -0.000 0.000 0.761 61 A CB -0.337 18.663 19.000 -0.000 0.000 0.962 61 A HN 0.579 nan 8.150 nan 0.000 0.512 62 G N 0.347 109.146 108.800 -0.000 0.000 2.828 62 G HA2 0.557 4.517 3.960 0.000 0.000 0.226 62 G HA3 0.557 4.517 3.960 0.000 0.000 0.226 62 G C -0.229 174.671 174.900 -0.000 0.000 1.090 62 G CA 0.255 45.355 45.100 -0.000 0.000 1.035 62 G HN 2.039 nan 8.290 nan 0.000 0.578 63 A N 0.000 122.820 122.820 -0.001 0.000 2.254 63 A HA 0.000 4.320 4.320 0.000 0.000 0.244 63 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 63 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486