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 1y7y_1_A DATA FIRST_RESID 5 DATA SEQUENCE HDHYADLVKF GQRLRELRTA KGLSQETLAF LSGLDRSYVG GVERGQRNVS DATA SEQUENCE LVNILKLATA LDIEPRELF 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 5 H HA 0.000 nan 4.556 nan 0.000 0.000 5 H C 0.000 175.202 175.328 -0.210 0.000 0.000 5 H CA 0.000 55.932 56.048 -0.193 0.000 0.000 5 H CB 0.000 29.483 29.762 -0.466 0.000 0.000 6 D N 1.445 121.315 120.400 -0.883 0.000 2.499 6 D HA 0.158 4.816 4.640 0.029 0.000 0.225 6 D C 0.291 176.100 176.300 -0.818 0.000 1.124 6 D CA -0.119 53.577 54.000 -0.506 0.000 0.938 6 D CB 0.020 40.669 40.800 -0.253 0.000 1.014 6 D HN 0.565 nan 8.370 nan 0.000 0.517 7 H N 2.362 121.193 119.070 -0.398 0.000 2.555 7 H HA -0.077 4.495 4.556 0.026 0.000 0.269 7 H C 0.671 175.889 175.328 -0.184 0.000 0.988 7 H CA 0.530 56.409 56.048 -0.281 0.000 1.178 7 H CB 0.395 30.096 29.762 -0.101 0.000 1.373 7 H HN 0.543 nan 8.280 nan 0.000 0.588 8 Y N 0.809 121.077 120.300 -0.053 0.000 2.421 8 Y HA -0.093 4.454 4.550 -0.005 0.000 0.292 8 Y C 2.631 178.509 175.900 -0.037 0.000 1.136 8 Y CA 0.720 58.803 58.100 -0.028 0.000 1.255 8 Y CB 0.030 38.468 38.460 -0.036 0.000 0.991 8 Y HN 0.190 nan 8.280 nan 0.000 0.552 9 A N -0.220 122.635 122.820 0.059 0.000 2.019 9 A HA -0.167 4.170 4.320 0.029 0.000 0.219 9 A C 1.709 179.326 177.584 0.055 0.000 1.164 9 A CA 1.798 53.857 52.037 0.036 0.000 0.644 9 A CB -0.416 18.579 19.000 -0.009 0.000 0.805 9 A HN 0.331 nan 8.150 nan 0.000 0.449 10 D N -0.071 120.368 120.400 0.065 0.000 2.347 10 D HA -0.004 4.653 4.640 0.029 0.000 0.215 10 D C 1.721 178.073 176.300 0.086 0.000 0.976 10 D CA 0.396 54.459 54.000 0.105 0.000 0.884 10 D CB -0.085 40.821 40.800 0.176 0.000 0.915 10 D HN 0.479 nan 8.370 nan 0.000 0.526 11 L N 0.311 121.564 121.223 0.050 0.000 2.141 11 L HA -0.124 4.233 4.340 0.029 0.000 0.209 11 L C 2.424 179.353 176.870 0.098 0.000 1.094 11 L CA 0.512 55.380 54.840 0.047 0.000 0.763 11 L CB -0.315 41.754 42.059 0.017 0.000 0.908 11 L HN -0.058 nan 8.230 nan 0.000 0.437 12 V N 0.159 120.117 119.914 0.073 0.000 2.407 12 V HA -0.296 3.841 4.120 0.029 0.000 0.248 12 V C 2.560 178.684 176.094 0.051 0.000 1.055 12 V CA 1.889 64.222 62.300 0.055 0.000 1.049 12 V CB -0.508 31.339 31.823 0.040 0.000 0.662 12 V HN 0.432 nan 8.190 nan 0.000 0.455 13 K N -0.240 120.198 120.400 0.063 0.000 2.057 13 K HA -0.206 4.132 4.320 0.029 0.000 0.207 13 K C 2.096 178.712 176.600 0.028 0.000 1.049 13 K CA 1.818 58.130 56.287 0.041 0.000 0.931 13 K CB -0.324 32.212 32.500 0.060 0.000 0.714 13 K HN 0.400 nan 8.250 nan 0.000 0.440 14 F N 0.790 120.681 119.950 -0.099 0.000 2.134 14 F HA -0.038 4.521 4.527 0.052 0.000 0.299 14 F C 1.903 177.617 175.800 -0.144 0.000 1.097 14 F CA 1.869 59.762 58.000 -0.177 0.000 1.264 14 F CB -0.682 38.180 39.000 -0.230 0.000 1.001 14 F HN 0.111 nan 8.300 nan 0.000 0.479 15 G N -0.203 108.642 108.800 0.075 0.000 2.446 15 G HA2 -0.304 3.673 3.960 0.029 0.000 0.217 15 G HA3 -0.304 3.673 3.960 0.029 0.000 0.217 15 G C 1.459 176.284 174.900 -0.126 0.000 1.168 15 G CA 0.967 46.046 45.100 -0.034 0.000 0.771 15 G HN 0.482 nan 8.290 nan 0.000 0.551 16 Q N -0.441 119.306 119.800 -0.089 0.000 2.152 16 Q HA -0.162 4.196 4.340 0.029 0.000 0.206 16 Q C 2.656 178.564 176.000 -0.153 0.000 0.985 16 Q CA 1.471 57.216 55.803 -0.097 0.000 0.863 16 Q CB -0.155 28.547 28.738 -0.060 0.000 0.904 16 Q HN 0.340 nan 8.270 nan 0.000 0.422 17 R N 0.900 121.260 120.500 -0.234 0.000 2.075 17 R HA -0.132 4.225 4.340 0.029 0.000 0.232 17 R C 1.973 178.077 176.300 -0.327 0.000 1.126 17 R CA 0.959 56.889 56.100 -0.282 0.000 0.963 17 R CB -0.610 29.465 30.300 -0.375 0.000 0.858 17 R HN 0.268 nan 8.270 nan 0.000 0.435 18 L N 0.751 121.698 121.223 -0.460 0.000 2.017 18 L HA -0.058 4.299 4.340 0.029 0.000 0.208 18 L C 2.366 179.122 176.870 -0.191 0.000 1.073 18 L CA 1.967 56.585 54.840 -0.369 0.000 0.745 18 L CB -0.616 41.214 42.059 -0.382 0.000 0.894 18 L HN 0.210 nan 8.230 nan 0.000 0.432 19 R N -0.413 119.997 120.500 -0.150 0.000 2.105 19 R HA -0.191 4.166 4.340 0.029 0.000 0.239 19 R C 2.104 178.354 176.300 -0.085 0.000 1.135 19 R CA 1.855 57.900 56.100 -0.092 0.000 0.967 19 R CB -0.214 30.042 30.300 -0.073 0.000 0.861 19 R HN 0.575 nan 8.270 nan 0.000 0.442 20 E N 0.328 120.469 120.200 -0.099 0.000 2.085 20 E HA -0.224 4.144 4.350 0.029 0.000 0.194 20 E C 2.093 178.650 176.600 -0.072 0.000 0.994 20 E CA 1.492 57.845 56.400 -0.078 0.000 0.801 20 E CB -0.135 29.517 29.700 -0.079 0.000 0.743 20 E HN 0.363 nan 8.360 nan 0.000 0.453 21 L N 0.437 121.604 121.223 -0.094 0.000 2.072 21 L HA -0.117 4.240 4.340 0.029 0.000 0.205 21 L C 2.760 179.598 176.870 -0.053 0.000 1.079 21 L CA 0.929 55.724 54.840 -0.075 0.000 0.752 21 L CB -0.288 41.713 42.059 -0.096 0.000 0.906 21 L HN 0.055 nan 8.230 nan 0.000 0.436 22 R N 0.166 120.632 120.500 -0.058 0.000 2.073 22 R HA -0.172 4.185 4.340 0.029 0.000 0.234 22 R C 2.388 178.673 176.300 -0.024 0.000 1.134 22 R CA 2.089 58.169 56.100 -0.034 0.000 0.952 22 R CB -0.343 29.936 30.300 -0.034 0.000 0.850 22 R HN 0.466 nan 8.270 nan 0.000 0.433 23 T N -1.863 112.673 114.554 -0.030 0.000 2.867 23 T HA 0.020 4.387 4.350 0.029 0.000 0.268 23 T C 1.974 176.662 174.700 -0.019 0.000 1.057 23 T CA 0.940 63.027 62.100 -0.022 0.000 1.136 23 T CB -0.252 68.602 68.868 -0.024 0.000 0.874 23 T HN 0.316 nan 8.240 nan 0.000 0.466 24 A N 1.868 124.674 122.820 -0.023 0.000 2.067 24 A HA 0.011 4.348 4.320 0.029 0.000 0.219 24 A C 2.264 179.841 177.584 -0.012 0.000 1.158 24 A CA 0.892 52.918 52.037 -0.018 0.000 0.661 24 A CB -0.289 18.698 19.000 -0.022 0.000 0.801 24 A HN 0.428 nan 8.150 nan 0.000 0.452 25 K N -1.169 119.224 120.400 -0.011 0.000 2.374 25 K HA 0.177 4.515 4.320 0.029 0.000 0.196 25 K C 0.922 177.523 176.600 0.001 0.000 1.023 25 K CA 0.643 56.928 56.287 -0.003 0.000 1.103 25 K CB -0.033 32.467 32.500 -0.000 0.000 0.848 25 K HN 0.697 nan 8.250 nan 0.000 0.528 26 G N 2.315 111.114 108.800 -0.002 0.000 2.272 26 G HA2 -0.247 3.730 3.960 0.029 0.000 0.280 26 G HA3 -0.247 3.730 3.960 0.029 0.000 0.280 26 G C -0.177 174.726 174.900 0.005 0.000 1.067 26 G CA 0.077 45.177 45.100 0.001 0.000 0.902 26 G HN 0.193 nan 8.290 nan 0.000 0.500 27 L N 0.695 121.923 121.223 0.007 0.000 2.334 27 L HA 0.630 4.987 4.340 0.029 0.000 0.276 27 L C 1.207 178.085 176.870 0.014 0.000 1.014 27 L CA -0.617 54.233 54.840 0.016 0.000 0.815 27 L CB 1.869 43.943 42.059 0.025 0.000 1.268 27 L HN 0.402 nan 8.230 nan 0.000 0.428 28 S N 0.932 116.643 115.700 0.018 0.000 2.600 28 S HA 0.112 4.599 4.470 0.029 0.000 0.265 28 S C 0.689 175.306 174.600 0.028 0.000 1.325 28 S CA -0.499 57.712 58.200 0.018 0.000 1.002 28 S CB 1.165 64.376 63.200 0.019 0.000 0.921 28 S HN 0.704 nan 8.310 nan 0.000 0.554 29 Q N 0.315 120.130 119.800 0.024 0.000 2.135 29 Q HA -0.190 4.167 4.340 0.029 0.000 0.204 29 Q C 2.175 178.209 176.000 0.056 0.000 0.981 29 Q CA 1.768 57.591 55.803 0.034 0.000 0.856 29 Q CB -0.215 28.539 28.738 0.028 0.000 0.902 29 Q HN 0.921 nan 8.270 nan 0.000 0.425 30 E N -0.158 120.075 120.200 0.055 0.000 2.077 30 E HA -0.169 4.198 4.350 0.029 0.000 0.193 30 E C 1.684 178.349 176.600 0.109 0.000 0.989 30 E CA 1.516 57.961 56.400 0.075 0.000 0.800 30 E CB 0.182 29.913 29.700 0.052 0.000 0.746 30 E HN 0.274 nan 8.360 nan 0.000 0.452 31 T N 1.567 116.174 114.554 0.089 0.000 2.746 31 T HA -0.166 4.201 4.350 0.029 0.000 0.267 31 T C 1.764 176.557 174.700 0.155 0.000 1.039 31 T CA 1.129 63.305 62.100 0.128 0.000 1.142 31 T CB -0.238 68.677 68.868 0.078 0.000 0.866 31 T HN 0.131 nan 8.240 nan 0.000 0.444 32 L N 1.428 122.710 121.223 0.099 0.000 2.141 32 L HA 0.187 4.545 4.340 0.029 0.000 0.209 32 L C 2.537 179.458 176.870 0.085 0.000 1.094 32 L CA 1.589 56.477 54.840 0.080 0.000 0.763 32 L CB -1.014 41.075 42.059 0.051 0.000 0.908 32 L HN 0.201 nan 8.230 nan 0.000 0.437 33 A N -0.733 122.148 122.820 0.103 0.000 1.902 33 A HA -0.259 4.078 4.320 0.029 0.000 0.217 33 A C 2.260 179.892 177.584 0.079 0.000 1.181 33 A CA 1.843 53.940 52.037 0.100 0.000 0.623 33 A CB -1.180 17.890 19.000 0.116 0.000 0.818 33 A HN 0.558 nan 8.150 nan 0.000 0.443 34 F N 0.645 120.613 119.950 0.030 0.000 2.102 34 F HA -0.111 4.434 4.527 0.030 0.000 0.298 34 F C 1.823 177.636 175.800 0.022 0.000 1.105 34 F CA 1.701 59.715 58.000 0.023 0.000 1.239 34 F CB -0.281 38.729 39.000 0.017 0.000 0.991 34 F HN 0.128 nan 8.300 nan 0.000 0.474 35 L N 0.018 121.179 121.223 -0.103 0.000 2.201 35 L HA -0.159 4.198 4.340 0.029 0.000 0.212 35 L C 2.276 179.057 176.870 -0.148 0.000 1.105 35 L CA 1.348 56.107 54.840 -0.134 0.000 0.775 35 L CB -0.790 41.300 42.059 0.051 0.000 0.913 35 L HN 0.327 nan 8.230 nan 0.000 0.440 36 S N -1.302 114.341 115.700 -0.096 0.000 2.556 36 S HA 0.210 4.698 4.470 0.029 0.000 0.216 36 S C 1.477 176.019 174.600 -0.096 0.000 0.970 36 S CA 0.251 58.417 58.200 -0.057 0.000 0.912 36 S CB 0.566 63.774 63.200 0.013 0.000 0.790 36 S HN 0.468 nan 8.310 nan 0.000 0.504 37 G N 1.002 109.692 108.800 -0.183 0.000 2.160 37 G HA2 -0.230 3.747 3.960 0.029 0.000 0.251 37 G HA3 -0.230 3.747 3.960 0.029 0.000 0.251 37 G C -0.053 174.793 174.900 -0.090 0.000 1.008 37 G CA 0.769 45.769 45.100 -0.166 0.000 0.724 37 G HN 0.530 nan 8.290 nan 0.000 0.514 38 L N -0.365 120.830 121.223 -0.046 0.000 2.693 38 L HA 0.722 5.079 4.340 0.029 0.000 0.253 38 L C 0.353 177.243 176.870 0.033 0.000 1.155 38 L CA -0.782 54.053 54.840 -0.008 0.000 1.026 38 L CB 0.660 42.769 42.059 0.084 0.000 1.817 38 L HN 0.341 nan 8.230 nan 0.000 0.556 39 D N -1.192 119.256 120.400 0.079 0.000 2.433 39 D HA 0.200 4.857 4.640 0.029 0.000 0.236 39 D C 0.293 176.675 176.300 0.136 0.000 1.026 39 D CA -0.724 53.336 54.000 0.099 0.000 0.884 39 D CB 2.335 43.177 40.800 0.071 0.000 1.384 39 D HN 0.352 nan 8.370 nan 0.000 0.477 40 R N 0.882 121.446 120.500 0.106 0.000 2.081 40 R HA -0.118 4.239 4.340 0.029 0.000 0.235 40 R C 1.700 178.056 176.300 0.094 0.000 1.131 40 R CA 1.467 57.623 56.100 0.094 0.000 0.960 40 R CB -0.207 30.135 30.300 0.071 0.000 0.856 40 R HN 0.495 nan 8.270 nan 0.000 0.436 41 S N 0.144 115.903 115.700 0.098 0.000 2.365 41 S HA -0.221 4.266 4.470 0.029 0.000 0.225 41 S C 1.572 176.248 174.600 0.127 0.000 1.039 41 S CA 1.651 59.908 58.200 0.094 0.000 1.033 41 S CB -0.625 62.627 63.200 0.087 0.000 0.887 41 S HN 0.487 nan 8.310 nan 0.000 0.447 42 Y N 2.388 122.704 120.300 0.028 0.000 2.163 42 Y HA -0.133 4.429 4.550 0.021 0.000 0.288 42 Y C 2.301 178.223 175.900 0.036 0.000 1.136 42 Y CA 1.017 59.135 58.100 0.030 0.000 1.147 42 Y CB -0.695 37.781 38.460 0.027 0.000 0.987 42 Y HN 0.017 nan 8.280 nan 0.000 0.509 43 V N 0.229 120.211 119.914 0.112 0.000 2.332 43 V HA -0.313 3.825 4.120 0.029 0.000 0.248 43 V C 2.610 178.673 176.094 -0.051 0.000 1.055 43 V CA 2.041 64.343 62.300 0.003 0.000 1.038 43 V CB -1.593 30.276 31.823 0.077 0.000 0.651 43 V HN 0.644 nan 8.190 nan 0.000 0.450 44 G N -0.129 108.664 108.800 -0.013 0.000 2.418 44 G HA2 -0.167 3.810 3.960 0.029 0.000 0.217 44 G HA3 -0.167 3.810 3.960 0.029 0.000 0.217 44 G C 1.645 176.517 174.900 -0.047 0.000 1.158 44 G CA 0.939 46.027 45.100 -0.020 0.000 0.771 44 G HN 0.592 nan 8.290 nan 0.000 0.545 45 G N 0.413 109.171 108.800 -0.069 0.000 2.440 45 G HA2 -0.181 3.796 3.960 0.029 0.000 0.218 45 G HA3 -0.181 3.796 3.960 0.029 0.000 0.218 45 G C 1.770 176.592 174.900 -0.130 0.000 1.154 45 G CA 1.306 46.352 45.100 -0.090 0.000 0.767 45 G HN 0.341 nan 8.290 nan 0.000 0.552 46 V N 0.594 120.368 119.914 -0.233 0.000 2.427 46 V HA -0.133 4.004 4.120 0.029 0.000 0.248 46 V C 2.612 178.681 176.094 -0.042 0.000 1.051 46 V CA 2.003 64.202 62.300 -0.168 0.000 1.048 46 V CB -0.438 31.240 31.823 -0.241 0.000 0.666 46 V HN 0.459 nan 8.190 nan 0.000 0.456 47 E N -0.000 120.168 120.200 -0.053 0.000 2.204 47 E HA -0.178 4.189 4.350 0.029 0.000 0.195 47 E C 2.238 178.823 176.600 -0.024 0.000 0.990 47 E CA 0.844 57.219 56.400 -0.041 0.000 0.821 47 E CB -0.103 29.569 29.700 -0.047 0.000 0.750 47 E HN 0.547 nan 8.360 nan 0.000 0.477 48 R N -0.547 119.940 120.500 -0.022 0.000 2.310 48 R HA 0.062 4.419 4.340 0.029 0.000 0.202 48 R C 1.047 177.350 176.300 0.005 0.000 0.933 48 R CA 0.479 56.573 56.100 -0.009 0.000 1.054 48 R CB 0.479 30.773 30.300 -0.010 0.000 0.985 48 R HN 0.186 nan 8.270 nan 0.000 0.489 49 G N 1.191 110.000 108.800 0.014 0.000 2.160 49 G HA2 -0.253 3.725 3.960 0.029 0.000 0.251 49 G HA3 -0.253 3.725 3.960 0.029 0.000 0.251 49 G C 0.604 175.523 174.900 0.032 0.000 1.008 49 G CA 0.143 45.263 45.100 0.033 0.000 0.724 49 G HN 0.274 nan 8.290 nan 0.000 0.514 50 Q N -1.047 118.758 119.800 0.008 0.000 2.217 50 Q HA 0.206 4.564 4.340 0.029 0.000 0.217 50 Q C 1.204 177.214 176.000 0.017 0.000 0.844 50 Q CA 0.390 56.203 55.803 0.017 0.000 0.957 50 Q CB 0.848 29.589 28.738 0.005 0.000 1.127 50 Q HN 0.637 nan 8.270 nan 0.000 0.503 51 R N 0.715 121.204 120.500 -0.018 0.000 2.771 51 R HA 0.342 4.700 4.340 0.029 0.000 0.274 51 R C -0.715 175.570 176.300 -0.024 0.000 0.987 51 R CA -0.764 55.325 56.100 -0.017 0.000 0.908 51 R CB 1.167 31.373 30.300 -0.156 0.000 1.213 51 R HN -0.116 nan 8.270 nan 0.000 0.468 52 N N 1.806 120.522 118.700 0.028 0.000 2.678 52 N HA 0.067 4.825 4.740 0.029 0.000 0.231 52 N C -0.523 174.977 175.510 -0.016 0.000 1.038 52 N CA -0.188 52.853 53.050 -0.016 0.000 0.932 52 N CB 0.634 39.143 38.487 0.037 0.000 1.176 52 N HN 0.353 nan 8.380 nan 0.000 0.511 53 V N 2.762 122.625 119.914 -0.084 0.000 2.999 53 V HA 0.182 4.320 4.120 0.029 0.000 0.307 53 V C 0.506 176.599 176.094 -0.003 0.000 1.084 53 V CA 0.085 62.383 62.300 -0.003 0.000 1.155 53 V CB 0.629 32.405 31.823 -0.079 0.000 0.975 53 V HN 0.826 nan 8.190 nan 0.000 0.490 54 S N 5.390 121.138 115.700 0.079 0.000 2.687 54 S HA 0.342 4.829 4.470 0.029 0.000 0.283 54 S C 0.680 175.299 174.600 0.032 0.000 1.170 54 S CA -0.218 58.002 58.200 0.032 0.000 1.008 54 S CB 1.438 64.662 63.200 0.040 0.000 1.026 54 S HN 0.824 nan 8.310 nan 0.000 0.541 55 L N 2.108 123.341 121.223 0.017 0.000 2.042 55 L HA -0.046 4.311 4.340 0.029 0.000 0.210 55 L C 2.282 179.180 176.870 0.048 0.000 1.076 55 L CA 1.785 56.645 54.840 0.034 0.000 0.749 55 L CB -0.895 41.169 42.059 0.007 0.000 0.893 55 L HN 0.702 nan 8.230 nan 0.000 0.432 56 V N 0.202 120.136 119.914 0.033 0.000 2.427 56 V HA -0.241 3.897 4.120 0.029 0.000 0.248 56 V C 2.259 178.384 176.094 0.050 0.000 1.051 56 V CA 1.775 64.093 62.300 0.030 0.000 1.048 56 V CB -0.857 30.972 31.823 0.010 0.000 0.666 56 V HN 0.533 nan 8.190 nan 0.000 0.456 57 N N -0.048 118.696 118.700 0.073 0.000 2.300 57 N HA 0.033 4.791 4.740 0.029 0.000 0.179 57 N C 1.729 177.329 175.510 0.151 0.000 1.016 57 N CA 1.070 54.192 53.050 0.121 0.000 0.876 57 N CB -0.179 38.429 38.487 0.201 0.000 0.979 57 N HN 0.420 nan 8.380 nan 0.000 0.432 58 I N 0.975 121.636 120.570 0.151 0.000 2.179 58 I HA -0.236 3.951 4.170 0.029 0.000 0.242 58 I C 1.934 178.153 176.117 0.170 0.000 1.088 58 I CA 0.926 62.353 61.300 0.212 0.000 1.357 58 I CB -0.188 37.956 38.000 0.241 0.000 1.051 58 I HN 0.051 nan 8.210 nan 0.000 0.409 59 L N 0.254 121.550 121.223 0.121 0.000 2.083 59 L HA -0.211 4.147 4.340 0.029 0.000 0.209 59 L C 2.506 179.417 176.870 0.068 0.000 1.083 59 L CA 1.405 56.298 54.840 0.089 0.000 0.752 59 L CB -0.656 41.439 42.059 0.060 0.000 0.899 59 L HN 0.179 nan 8.230 nan 0.000 0.433 60 K N 0.357 120.794 120.400 0.061 0.000 2.032 60 K HA -0.161 4.176 4.320 0.029 0.000 0.209 60 K C 2.111 178.741 176.600 0.050 0.000 1.048 60 K CA 1.281 57.593 56.287 0.040 0.000 0.927 60 K CB -0.252 32.265 32.500 0.029 0.000 0.712 60 K HN 0.210 nan 8.250 nan 0.000 0.441 61 L N 0.375 121.647 121.223 0.081 0.000 2.027 61 L HA -0.171 4.186 4.340 0.029 0.000 0.206 61 L C 2.600 179.504 176.870 0.057 0.000 1.074 61 L CA 1.165 56.049 54.840 0.074 0.000 0.745 61 L CB -0.577 41.544 42.059 0.104 0.000 0.898 61 L HN 0.209 nan 8.230 nan 0.000 0.433 62 A N -0.420 122.444 122.820 0.074 0.000 1.902 62 A HA -0.217 4.120 4.320 0.029 0.000 0.217 62 A C 2.378 179.988 177.584 0.042 0.000 1.181 62 A CA 2.418 54.492 52.037 0.061 0.000 0.623 62 A CB -1.008 18.045 19.000 0.088 0.000 0.818 62 A HN 0.385 nan 8.150 nan 0.000 0.443 63 T N 0.275 114.853 114.554 0.039 0.000 2.720 63 T HA -0.070 4.298 4.350 0.029 0.000 0.268 63 T C 2.184 176.896 174.700 0.019 0.000 1.037 63 T CA 1.722 63.837 62.100 0.025 0.000 1.144 63 T CB -0.443 68.436 68.868 0.017 0.000 0.864 63 T HN 0.613 nan 8.240 nan 0.000 0.444 64 A N 0.994 123.826 122.820 0.019 0.000 1.930 64 A HA 0.087 4.424 4.320 0.029 0.000 0.217 64 A C 2.134 179.732 177.584 0.023 0.000 1.175 64 A CA 1.051 53.098 52.037 0.018 0.000 0.627 64 A CB -0.666 18.344 19.000 0.016 0.000 0.815 64 A HN 0.507 nan 8.150 nan 0.000 0.443 65 L N -1.145 120.090 121.223 0.020 0.000 2.552 65 L HA 0.005 4.363 4.340 0.029 0.000 0.227 65 L C 0.587 177.466 176.870 0.014 0.000 1.146 65 L CA 0.590 55.438 54.840 0.014 0.000 0.858 65 L CB -0.432 41.628 42.059 0.002 0.000 0.969 65 L HN 0.432 nan 8.230 nan 0.000 0.451 66 D N 0.863 121.274 120.400 0.018 0.000 2.723 66 D HA -0.200 4.458 4.640 0.029 0.000 0.236 66 D C -0.156 176.155 176.300 0.017 0.000 1.138 66 D CA 0.707 54.717 54.000 0.017 0.000 0.676 66 D CB -0.754 40.055 40.800 0.016 0.000 1.069 66 D HN 0.515 nan 8.370 nan 0.000 0.430 67 I N -3.671 116.911 120.570 0.021 0.000 2.910 67 I HA 0.577 4.764 4.170 0.029 0.000 0.310 67 I C 0.279 176.418 176.117 0.037 0.000 1.043 67 I CA -1.092 60.223 61.300 0.024 0.000 1.053 67 I CB 1.624 39.634 38.000 0.017 0.000 1.242 67 I HN -0.277 nan 8.210 nan 0.000 0.452 68 E N 3.385 123.609 120.200 0.040 0.000 2.344 68 E HA 0.163 4.530 4.350 0.029 0.000 0.270 68 E C -1.804 174.848 176.600 0.086 0.000 1.021 68 E CA -1.501 54.931 56.400 0.054 0.000 0.887 68 E CB 1.035 30.762 29.700 0.045 0.000 0.997 68 E HN 0.448 nan 8.360 nan 0.000 0.429 69 P HA -0.213 nan 4.420 nan 0.000 0.219 69 P C 1.197 178.675 177.300 0.297 0.000 1.146 69 P CA 1.327 64.542 63.100 0.192 0.000 0.808 69 P CB -0.009 31.797 31.700 0.175 0.000 0.779 70 R N 0.993 121.608 120.500 0.191 0.000 2.200 70 R HA -0.135 4.223 4.340 0.029 0.000 0.234 70 R C 1.595 178.043 176.300 0.246 0.000 1.127 70 R CA 1.459 57.687 56.100 0.213 0.000 0.989 70 R CB -1.119 29.232 30.300 0.086 0.000 0.869 70 R HN 0.217 nan 8.270 nan 0.000 0.459 71 E N 0.943 121.235 120.200 0.154 0.000 2.358 71 E HA -0.046 4.322 4.350 0.029 0.000 0.195 71 E C 1.691 178.313 176.600 0.035 0.000 1.010 71 E CA 0.535 56.984 56.400 0.082 0.000 0.856 71 E CB 0.010 29.732 29.700 0.037 0.000 0.795 71 E HN 0.413 nan 8.360 nan 0.000 0.504 72 L N 0.081 121.342 121.223 0.063 0.000 2.465 72 L HA 0.005 4.362 4.340 0.029 0.000 0.224 72 L C 0.502 177.177 176.870 -0.326 0.000 1.145 72 L CA 0.464 55.185 54.840 -0.198 0.000 0.834 72 L CB -0.000 41.915 42.059 -0.240 0.000 0.944 72 L HN 0.001 nan 8.230 nan 0.000 0.451 73 F N 0.000 119.993 119.950 0.072 0.000 2.286 73 F HA 0.000 4.537 4.527 0.016 0.000 0.279 73 F CA 0.000 58.063 58.000 0.104 0.000 1.383 73 F CB 0.000 39.065 39.000 0.109 0.000 1.145 73 F HN 0.000 nan 8.300 nan 0.000 0.574