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 3e1b_1_Q 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 K N -0.282 120.119 120.400 0.001 0.000 3.385 2 K HA -0.355 3.965 4.320 -0.000 0.000 0.311 2 K C 0.493 177.094 176.600 0.002 0.000 1.225 2 K CA 2.339 58.627 56.287 0.001 0.000 0.975 2 K CB -1.600 30.900 32.500 0.001 0.000 1.256 2 K HN 1.485 nan 8.250 nan 0.000 0.418 3 A N -0.505 122.316 122.820 0.002 0.000 1.392 3 A HA -0.307 4.013 4.320 -0.000 0.000 0.209 3 A C 1.378 178.963 177.584 0.002 0.000 0.559 3 A CA 1.195 53.233 52.037 0.003 0.000 1.129 3 A CB -1.810 17.192 19.000 0.003 0.000 1.456 3 A HN 0.315 nan 8.150 nan 0.000 0.719 4 K N 0.208 120.609 120.400 0.002 0.000 2.362 4 K HA -0.160 4.160 4.320 -0.000 0.000 0.202 4 K C 1.590 178.191 176.600 0.002 0.000 1.045 4 K CA 1.476 57.764 56.287 0.002 0.000 0.936 4 K CB -0.086 32.415 32.500 0.002 0.000 0.747 4 K HN 0.625 nan 8.250 nan 0.000 0.467 5 E N 0.916 121.117 120.200 0.001 0.000 2.204 5 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 5 E C 0.861 177.462 176.600 0.001 0.000 0.989 5 E CA 1.008 57.409 56.400 0.001 0.000 0.824 5 E CB 0.179 29.880 29.700 0.001 0.000 0.756 5 E HN 0.247 nan 8.360 nan 0.000 0.477 6 L N 0.130 121.354 121.223 0.002 0.000 3.066 6 L HA 0.312 4.652 4.340 -0.000 0.000 0.265 6 L C 1.166 178.037 176.870 0.002 0.000 1.232 6 L CA -0.324 54.517 54.840 0.002 0.000 1.031 6 L CB 0.289 42.349 42.059 0.002 0.000 1.379 6 L HN -0.121 nan 8.230 nan 0.000 0.563 7 R N 1.137 121.638 120.500 0.002 0.000 2.328 7 R HA -0.128 4.212 4.340 -0.000 0.000 0.207 7 R C 1.593 177.895 176.300 0.002 0.000 1.056 7 R CA 0.748 56.849 56.100 0.002 0.000 1.016 7 R CB -0.097 30.204 30.300 0.002 0.000 0.872 7 R HN 0.634 nan 8.270 nan 0.000 0.471 8 E N 0.931 121.132 120.200 0.002 0.000 2.409 8 E HA -0.087 4.263 4.350 -0.000 0.000 0.198 8 E C 0.444 177.045 176.600 0.002 0.000 1.024 8 E CA 0.384 56.785 56.400 0.002 0.000 0.861 8 E CB -0.004 29.697 29.700 0.002 0.000 0.788 8 E HN 0.033 nan 8.360 nan 0.000 0.521 9 K N 1.555 121.957 120.400 0.002 0.000 2.412 9 K HA 0.023 4.343 4.320 -0.000 0.000 0.281 9 K C 0.774 177.376 176.600 0.003 0.000 1.027 9 K CA 0.200 56.488 56.287 0.003 0.000 0.989 9 K CB 1.133 33.635 32.500 0.003 0.000 0.935 9 K HN -0.032 nan 8.250 nan 0.000 0.475 10 S N 2.914 118.615 115.700 0.003 0.000 2.423 10 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 10 S C 0.393 174.995 174.600 0.003 0.000 1.014 10 S CA 0.445 58.647 58.200 0.003 0.000 0.965 10 S CB 0.192 63.393 63.200 0.002 0.000 0.785 10 S HN 0.420 nan 8.310 nan 0.000 0.495 11 V N 1.643 121.559 119.914 0.003 0.000 2.588 11 V HA 0.496 4.616 4.120 -0.000 0.000 0.304 11 V C -0.981 175.115 176.094 0.005 0.000 1.042 11 V CA -0.897 61.405 62.300 0.004 0.000 0.877 11 V CB 1.910 33.736 31.823 0.004 0.000 0.996 11 V HN 0.301 nan 8.190 nan 0.000 0.425 12 E N 3.293 123.496 120.200 0.005 0.000 2.410 12 E HA 0.192 4.542 4.350 -0.000 0.000 0.255 12 E C 0.666 177.270 176.600 0.007 0.000 1.194 12 E CA -0.017 56.387 56.400 0.006 0.000 0.955 12 E CB 0.544 30.247 29.700 0.006 0.000 0.988 12 E HN 0.700 nan 8.360 nan 0.000 0.461 13 E N 0.483 120.688 120.200 0.008 0.000 2.338 13 E HA -0.087 4.263 4.350 -0.000 0.000 0.197 13 E C 1.397 178.004 176.600 0.012 0.000 1.007 13 E CA 0.249 56.655 56.400 0.010 0.000 0.849 13 E CB -0.052 29.654 29.700 0.011 0.000 0.774 13 E HN 0.343 nan 8.360 nan 0.000 0.506 14 L N 1.131 122.361 121.223 0.011 0.000 2.357 14 L HA -0.212 4.128 4.340 -0.000 0.000 0.220 14 L C 1.873 178.749 176.870 0.010 0.000 1.123 14 L CA 1.443 56.289 54.840 0.012 0.000 0.782 14 L CB -1.449 40.616 42.059 0.010 0.000 0.910 14 L HN 0.346 nan 8.230 nan 0.000 0.442 15 N N -0.926 117.779 118.700 0.009 0.000 2.270 15 N HA -0.152 4.588 4.740 -0.000 0.000 0.181 15 N C 1.569 177.084 175.510 0.009 0.000 1.016 15 N CA 1.818 54.873 53.050 0.008 0.000 0.870 15 N CB 0.613 39.104 38.487 0.007 0.000 0.979 15 N HN 0.452 nan 8.380 nan 0.000 0.431 16 T N -1.741 112.819 114.554 0.011 0.000 3.384 16 T HA 0.068 4.418 4.350 -0.000 0.000 0.271 16 T C 0.527 175.237 174.700 0.017 0.000 0.837 16 T CA -0.158 61.950 62.100 0.013 0.000 0.888 16 T CB -0.608 68.267 68.868 0.011 0.000 1.224 16 T HN -0.026 nan 8.240 nan 0.000 0.612 17 E N 2.703 122.912 120.200 0.015 0.000 2.204 17 E HA 0.022 4.372 4.350 -0.000 0.000 0.195 17 E C 2.177 178.790 176.600 0.021 0.000 0.990 17 E CA 1.358 57.767 56.400 0.016 0.000 0.821 17 E CB -0.654 29.054 29.700 0.012 0.000 0.750 17 E HN 0.779 nan 8.360 nan 0.000 0.477 18 L N -1.043 120.194 121.223 0.022 0.000 2.085 18 L HA -0.281 4.059 4.340 -0.000 0.000 0.218 18 L C 2.175 179.071 176.870 0.043 0.000 1.080 18 L CA 1.840 56.697 54.840 0.029 0.000 0.776 18 L CB -0.519 41.556 42.059 0.026 0.000 0.891 18 L HN 0.196 nan 8.230 nan 0.000 0.437 19 L N -0.209 121.041 121.223 0.045 0.000 2.168 19 L HA -0.043 4.297 4.340 -0.000 0.000 0.203 19 L C 2.398 179.306 176.870 0.064 0.000 1.078 19 L CA 1.164 56.044 54.840 0.065 0.000 0.780 19 L CB -0.315 41.776 42.059 0.053 0.000 0.939 19 L HN 0.358 nan 8.230 nan 0.000 0.451 20 N N 0.266 118.991 118.700 0.043 0.000 2.149 20 N HA -0.207 4.533 4.740 -0.000 0.000 0.188 20 N C 1.668 177.195 175.510 0.028 0.000 1.019 20 N CA 1.621 54.691 53.050 0.034 0.000 0.857 20 N CB -0.259 38.242 38.487 0.023 0.000 0.997 20 N HN 0.350 nan 8.380 nan 0.000 0.426 21 L N -0.533 120.706 121.223 0.026 0.000 2.478 21 L HA 0.048 4.388 4.340 -0.000 0.000 0.223 21 L C 1.502 178.381 176.870 0.015 0.000 1.140 21 L CA 0.372 55.222 54.840 0.016 0.000 0.842 21 L CB -0.002 42.065 42.059 0.014 0.000 0.953 21 L HN 0.208 nan 8.230 nan 0.000 0.452 22 L N -1.623 119.625 121.223 0.041 0.000 2.717 22 L HA 0.114 4.454 4.340 -0.000 0.000 0.239 22 L C 2.466 179.361 176.870 0.041 0.000 1.086 22 L CA 0.034 54.904 54.840 0.051 0.000 0.897 22 L CB -0.017 42.116 42.059 0.123 0.000 1.214 22 L HN 0.095 nan 8.230 nan 0.000 0.508 23 R N 1.424 121.992 120.500 0.115 0.000 2.096 23 R HA -0.276 4.064 4.340 -0.000 0.000 0.240 23 R C 2.055 178.371 176.300 0.027 0.000 1.139 23 R CA 2.274 58.492 56.100 0.197 0.000 0.952 23 R CB -0.237 30.150 30.300 0.145 0.000 0.854 23 R HN 0.360 nan 8.270 nan 0.000 0.436 24 E N 0.456 120.619 120.200 -0.062 0.000 2.197 24 E HA -0.357 3.993 4.350 -0.000 0.000 0.205 24 E C 1.860 178.314 176.600 -0.242 0.000 1.029 24 E CA 2.015 58.350 56.400 -0.109 0.000 0.828 24 E CB -0.202 29.446 29.700 -0.086 0.000 0.737 24 E HN 0.575 nan 8.360 nan 0.000 0.464 25 Q N -1.365 118.125 119.800 -0.517 0.000 2.364 25 Q HA -0.148 4.192 4.340 -0.000 0.000 0.209 25 Q C 1.040 176.553 176.000 -0.812 0.000 0.977 25 Q CA 1.459 56.808 55.803 -0.756 0.000 0.885 25 Q CB 0.031 28.095 28.738 -1.123 0.000 0.941 25 Q HN 0.421 nan 8.270 nan 0.000 0.464 26 F N -2.977 116.978 119.950 0.008 0.000 2.752 26 F HA 0.249 4.776 4.527 -0.000 0.000 0.310 26 F C 1.412 177.215 175.800 0.006 0.000 1.097 26 F CA -0.170 57.834 58.000 0.007 0.000 1.238 26 F CB 0.059 39.062 39.000 0.005 0.000 1.061 26 F HN -0.058 nan 8.300 nan 0.000 0.591 27 N N -0.268 118.478 118.700 0.076 0.000 2.414 27 N HA 0.272 5.012 4.740 -0.000 0.000 0.177 27 N C 1.272 176.792 175.510 0.016 0.000 1.062 27 N CA 0.446 53.530 53.050 0.058 0.000 0.890 27 N CB 0.538 39.062 38.487 0.061 0.000 1.070 27 N HN 0.119 nan 8.380 nan 0.000 0.454 28 L N -1.178 120.035 121.223 -0.017 0.000 3.066 28 L HA 0.292 4.632 4.340 -0.000 0.000 0.272 28 L C 0.759 177.610 176.870 -0.031 0.000 1.101 28 L CA -0.121 54.706 54.840 -0.022 0.000 1.022 28 L CB 0.337 42.379 42.059 -0.028 0.000 1.600 28 L HN -0.108 nan 8.230 nan 0.000 0.559 29 R N 1.980 122.448 120.500 -0.055 0.000 2.340 29 R HA 0.121 4.461 4.340 -0.000 0.000 0.215 29 R C 0.599 176.889 176.300 -0.017 0.000 1.017 29 R CA 0.256 56.329 56.100 -0.045 0.000 1.111 29 R CB -0.473 29.774 30.300 -0.088 0.000 1.049 29 R HN 0.374 nan 8.270 nan 0.000 0.490 30 M N -0.589 119.009 119.600 -0.004 0.000 2.116 30 M HA 0.226 4.706 4.480 -0.000 0.000 0.235 30 M C -0.296 176.009 176.300 0.008 0.000 1.193 30 M CA -0.494 54.812 55.300 0.010 0.000 0.959 30 M CB -0.271 32.340 32.600 0.019 0.000 1.313 30 M HN -0.223 nan 8.290 nan 0.000 0.530 31 Q N 1.043 120.850 119.800 0.011 0.000 2.247 31 Q HA 0.423 4.763 4.340 -0.000 0.000 0.288 31 Q C 0.766 176.767 176.000 0.003 0.000 1.079 31 Q CA 1.103 56.911 55.803 0.009 0.000 0.932 31 Q CB -0.396 28.348 28.738 0.010 0.000 1.133 31 Q HN 0.895 nan 8.270 nan 0.000 0.377 32 A N 1.800 124.618 122.820 -0.002 0.000 2.985 32 A HA -0.350 3.970 4.320 -0.000 0.000 0.276 32 A C 1.648 179.224 177.584 -0.013 0.000 1.270 32 A CA 1.630 53.661 52.037 -0.010 0.000 0.982 32 A CB -1.955 17.040 19.000 -0.008 0.000 0.977 32 A HN 0.995 nan 8.150 nan 0.000 0.682 33 A N 0.139 122.953 122.820 -0.010 0.000 1.825 33 A HA 0.070 4.390 4.320 -0.000 0.000 0.214 33 A C 2.581 180.155 177.584 -0.016 0.000 1.206 33 A CA 2.556 54.587 52.037 -0.010 0.000 0.609 33 A CB -1.337 17.660 19.000 -0.004 0.000 0.851 33 A HN 2.059 nan 8.150 nan 0.000 0.445 34 S N -1.286 114.401 115.700 -0.022 0.000 2.383 34 S HA 0.320 4.790 4.470 -0.000 0.000 0.229 34 S C 1.035 175.613 174.600 -0.037 0.000 1.030 34 S CA 1.619 59.801 58.200 -0.030 0.000 1.002 34 S CB -0.667 62.511 63.200 -0.037 0.000 0.829 34 S HN 2.005 nan 8.310 nan 0.000 0.467 35 G N -0.432 108.344 108.800 -0.041 0.000 2.324 35 G HA2 0.425 4.385 3.960 -0.000 0.000 0.293 35 G HA3 0.425 4.385 3.960 -0.000 0.000 0.293 35 G C -0.801 174.067 174.900 -0.053 0.000 1.297 35 G CA 0.206 45.279 45.100 -0.045 0.000 0.853 35 G HN 0.441 nan 8.290 nan 0.000 0.535 36 Q N -1.544 118.227 119.800 -0.049 0.000 1.784 36 Q HA 0.154 4.494 4.340 -0.000 0.000 0.191 36 Q C 1.013 176.988 176.000 -0.041 0.000 0.694 36 Q CA 0.583 56.359 55.803 -0.045 0.000 0.794 36 Q CB 0.058 28.779 28.738 -0.028 0.000 1.209 36 Q HN 0.729 nan 8.270 nan 0.000 0.406 37 L N 0.819 122.019 121.223 -0.038 0.000 2.817 37 L HA 0.355 4.695 4.340 -0.000 0.000 0.248 37 L C 1.623 178.471 176.870 -0.037 0.000 1.133 37 L CA 0.630 55.450 54.840 -0.032 0.000 0.935 37 L CB 0.382 42.427 42.059 -0.023 0.000 1.266 37 L HN 0.159 nan 8.230 nan 0.000 0.535 38 Q N -1.525 118.247 119.800 -0.047 0.000 1.925 38 Q HA 0.179 4.519 4.340 -0.000 0.000 0.211 38 Q C 0.244 176.212 176.000 -0.054 0.000 0.698 38 Q CA 0.103 55.880 55.803 -0.043 0.000 0.840 38 Q CB 0.923 29.642 28.738 -0.032 0.000 1.218 38 Q HN 0.285 nan 8.270 nan 0.000 0.432 39 Q N -0.230 119.526 119.800 -0.073 0.000 2.552 39 Q HA 0.777 5.117 4.340 -0.000 0.000 0.289 39 Q C -0.368 175.531 176.000 -0.168 0.000 1.097 39 Q CA 0.252 55.999 55.803 -0.094 0.000 0.812 39 Q CB 2.399 31.092 28.738 -0.075 0.000 1.460 39 Q HN 0.114 nan 8.270 nan 0.000 0.452 40 S N -1.672 113.883 115.700 -0.241 0.000 5.433 40 S HA 0.088 4.558 4.470 -0.000 0.000 0.146 40 S C 0.398 174.853 174.600 -0.242 0.000 1.105 40 S CA -0.115 57.832 58.200 -0.422 0.000 1.385 40 S CB -0.162 62.405 63.200 -1.055 0.000 1.966 40 S HN 0.684 nan 8.310 nan 0.000 0.575 41 H N 1.522 120.577 119.070 -0.024 0.000 2.827 41 H HA 0.508 5.064 4.556 0.000 0.000 0.269 41 H C 1.045 176.356 175.328 -0.029 0.000 1.031 41 H CA 0.249 56.281 56.048 -0.027 0.000 1.202 41 H CB 0.448 30.198 29.762 -0.020 0.000 1.511 41 H HN 0.064 nan 8.280 nan 0.000 0.517 42 L N -0.075 121.184 121.223 0.060 0.000 3.470 42 L HA -0.437 3.903 4.340 -0.000 0.000 0.053 42 L C 1.905 178.784 176.870 0.015 0.000 4.368 42 L CA 1.889 56.739 54.840 0.017 0.000 0.630 42 L CB -1.309 40.746 42.059 -0.007 0.000 3.505 42 L HN 0.351 nan 8.230 nan 0.000 0.689 43 L N -1.683 119.544 121.223 0.006 0.000 2.450 43 L HA -0.134 4.206 4.340 -0.000 0.000 0.225 43 L C 1.941 178.811 176.870 -0.000 0.000 1.145 43 L CA 2.342 57.178 54.840 -0.007 0.000 0.801 43 L CB -0.939 41.105 42.059 -0.025 0.000 0.924 43 L HN 0.463 nan 8.230 nan 0.000 0.447 44 K N -0.977 119.428 120.400 0.009 0.000 2.313 44 K HA 0.022 4.342 4.320 -0.000 0.000 0.215 44 K C 2.038 178.645 176.600 0.011 0.000 1.109 44 K CA 0.416 56.707 56.287 0.007 0.000 0.895 44 K CB 0.067 32.571 32.500 0.006 0.000 1.234 44 K HN 0.191 nan 8.250 nan 0.000 0.463 45 Q N 0.533 120.344 119.800 0.019 0.000 2.096 45 Q HA -0.173 4.167 4.340 -0.000 0.000 0.208 45 Q C 1.931 177.936 176.000 0.009 0.000 0.993 45 Q CA 2.239 58.052 55.803 0.017 0.000 0.862 45 Q CB -0.190 28.563 28.738 0.025 0.000 0.915 45 Q HN 0.300 nan 8.270 nan 0.000 0.416 46 V N -1.751 118.167 119.914 0.006 0.000 3.058 46 V HA 0.170 4.290 4.120 -0.000 0.000 0.233 46 V C 1.180 177.273 176.094 -0.001 0.000 1.255 46 V CA 0.190 62.490 62.300 0.001 0.000 1.267 46 V CB 0.301 32.123 31.823 -0.002 0.000 1.049 46 V HN 0.105 nan 8.190 nan 0.000 0.486 47 R N -0.119 120.380 120.500 -0.002 0.000 2.335 47 R HA 0.191 4.531 4.340 -0.000 0.000 0.223 47 R C 1.897 178.195 176.300 -0.004 0.000 0.940 47 R CA 0.024 56.121 56.100 -0.006 0.000 1.086 47 R CB -0.030 30.263 30.300 -0.012 0.000 1.073 47 R HN 0.370 nan 8.270 nan 0.000 0.504 48 R N 1.469 121.968 120.500 -0.002 0.000 2.193 48 R HA -0.137 4.203 4.340 -0.000 0.000 0.229 48 R C 1.348 177.649 176.300 0.002 0.000 1.110 48 R CA 1.843 57.943 56.100 -0.000 0.000 0.988 48 R CB -0.162 30.139 30.300 0.001 0.000 0.871 48 R HN 0.383 nan 8.270 nan 0.000 0.458 49 D N -0.520 119.881 120.400 0.002 0.000 2.182 49 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 49 D C 1.535 177.838 176.300 0.005 0.000 0.986 49 D CA 1.428 55.430 54.000 0.003 0.000 0.847 49 D CB -0.384 40.418 40.800 0.002 0.000 0.942 49 D HN 0.211 nan 8.370 nan 0.000 0.467 50 V N 2.003 121.921 119.914 0.006 0.000 2.370 50 V HA -0.294 3.826 4.120 -0.000 0.000 0.252 50 V C 3.023 179.124 176.094 0.011 0.000 1.068 50 V CA 2.077 64.383 62.300 0.010 0.000 1.061 50 V CB -1.167 30.663 31.823 0.013 0.000 0.656 50 V HN 0.380 nan 8.190 nan 0.000 0.455 51 A N -0.018 122.808 122.820 0.010 0.000 2.015 51 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 51 A C 2.322 179.911 177.584 0.008 0.000 1.163 51 A CA 1.712 53.755 52.037 0.010 0.000 0.646 51 A CB -0.433 18.572 19.000 0.009 0.000 0.806 51 A HN 0.478 nan 8.150 nan 0.000 0.448 52 R N -0.449 120.055 120.500 0.007 0.000 2.081 52 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 52 R C 1.908 178.211 176.300 0.006 0.000 1.131 52 R CA 1.377 57.480 56.100 0.006 0.000 0.960 52 R CB -1.060 29.243 30.300 0.004 0.000 0.856 52 R HN 0.358 nan 8.270 nan 0.000 0.436 53 V N 1.258 121.176 119.914 0.007 0.000 2.380 53 V HA -0.311 3.809 4.120 -0.000 0.000 0.251 53 V C 2.170 178.268 176.094 0.008 0.000 1.063 53 V CA 1.889 64.194 62.300 0.007 0.000 1.055 53 V CB -0.532 31.296 31.823 0.008 0.000 0.657 53 V HN 0.214 nan 8.190 nan 0.000 0.455 54 K N 1.273 121.678 120.400 0.009 0.000 1.971 54 K HA -0.228 4.092 4.320 -0.000 0.000 0.221 54 K C 2.369 178.973 176.600 0.007 0.000 1.050 54 K CA 2.696 58.988 56.287 0.009 0.000 0.967 54 K CB -1.106 31.400 32.500 0.010 0.000 0.733 54 K HN 0.656 nan 8.250 nan 0.000 0.445 55 T N -0.155 114.402 114.554 0.006 0.000 2.759 55 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 55 T C 1.977 176.679 174.700 0.004 0.000 1.042 55 T CA 1.489 63.593 62.100 0.005 0.000 1.140 55 T CB -0.609 68.261 68.868 0.004 0.000 0.864 55 T HN 0.321 nan 8.240 nan 0.000 0.455 56 L N 0.402 121.628 121.223 0.005 0.000 2.042 56 L HA -0.000 4.340 4.340 -0.000 0.000 0.210 56 L C 2.451 179.324 176.870 0.004 0.000 1.076 56 L CA 1.500 56.343 54.840 0.004 0.000 0.749 56 L CB -0.587 41.475 42.059 0.004 0.000 0.893 56 L HN 0.277 nan 8.230 nan 0.000 0.432 57 L N 0.598 121.824 121.223 0.005 0.000 2.013 57 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 57 L C 2.071 178.943 176.870 0.004 0.000 1.073 57 L CA 2.199 57.041 54.840 0.005 0.000 0.753 57 L CB -0.934 41.128 42.059 0.006 0.000 0.890 57 L HN 0.373 nan 8.230 nan 0.000 0.432 58 N N -0.480 118.223 118.700 0.004 0.000 2.171 58 N HA -0.161 4.579 4.740 -0.000 0.000 0.184 58 N C 1.769 177.281 175.510 0.003 0.000 1.021 58 N CA 1.034 54.086 53.050 0.004 0.000 0.854 58 N CB -0.422 38.068 38.487 0.004 0.000 0.994 58 N HN 0.427 nan 8.380 nan 0.000 0.426 59 E N 1.737 121.939 120.200 0.003 0.000 2.068 59 E HA -0.243 4.107 4.350 -0.000 0.000 0.207 59 E C 1.392 177.993 176.600 0.003 0.000 1.032 59 E CA 1.603 58.004 56.400 0.003 0.000 0.839 59 E CB -0.055 29.646 29.700 0.003 0.000 0.758 59 E HN 0.332 nan 8.360 nan 0.000 0.457 60 K N -0.238 120.163 120.400 0.003 0.000 2.057 60 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 60 K C 2.156 178.758 176.600 0.002 0.000 1.049 60 K CA 1.230 57.519 56.287 0.003 0.000 0.931 60 K CB -0.185 32.317 32.500 0.003 0.000 0.714 60 K HN 0.162 nan 8.250 nan 0.000 0.440 61 A N 0.732 123.554 122.820 0.003 0.000 2.119 61 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 61 A C 2.162 179.748 177.584 0.002 0.000 1.153 61 A CA 1.476 53.514 52.037 0.002 0.000 0.692 61 A CB -0.510 18.491 19.000 0.003 0.000 0.799 61 A HN 0.416 nan 8.150 nan 0.000 0.458 62 G N -0.829 107.973 108.800 0.002 0.000 2.683 62 G HA2 0.387 4.347 3.960 -0.000 0.000 0.213 62 G HA3 0.387 4.347 3.960 -0.000 0.000 0.213 62 G C 0.846 175.747 174.900 0.002 0.000 1.142 62 G CA 0.690 45.792 45.100 0.002 0.000 0.793 62 G HN 0.728 nan 8.290 nan 0.000 0.534 63 A N 0.000 122.821 122.820 0.002 0.000 2.254 63 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 63 A CA 0.000 52.038 52.037 0.002 0.000 0.836 63 A CB 0.000 19.001 19.000 0.002 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486