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 2b9p_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MQKDLHPKAV PCKIIYQGQV VMETMSTRPE IHVDVWSGVH PFWTGEERFL DATA SEQUENCE DTEGRVDKFN KRFGDSYRRG SKK 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 0.000 1 M C 0.000 176.264 176.300 -0.060 0.000 0.000 1 M CA 0.000 55.279 55.300 -0.034 0.000 0.000 1 M CB 0.000 32.577 32.600 -0.038 0.000 0.000 2 Q N 2.777 122.546 119.800 -0.051 0.000 2.781 2 Q HA 0.321 4.661 4.340 -0.000 0.000 0.316 2 Q C -0.579 175.396 176.000 -0.042 0.000 0.768 2 Q CA -0.279 55.475 55.803 -0.082 0.000 1.035 2 Q CB 0.981 29.669 28.738 -0.083 0.000 1.466 2 Q HN 0.579 nan 8.270 nan 0.000 0.379 3 K N -0.586 119.832 120.400 0.029 0.000 2.769 3 K HA 0.140 4.460 4.320 -0.000 0.000 0.155 3 K C -0.878 175.845 176.600 0.205 0.000 1.162 3 K CA 0.029 56.446 56.287 0.216 0.000 1.149 3 K CB 0.806 33.385 32.500 0.132 0.000 0.871 3 K HN 0.097 nan 8.250 nan 0.000 0.440 4 D N -0.140 120.329 120.400 0.114 0.000 2.535 4 D HA 0.346 4.986 4.640 -0.000 0.000 0.240 4 D C 1.130 177.528 176.300 0.164 0.000 1.200 4 D CA -0.506 53.554 54.000 0.100 0.000 1.088 4 D CB 0.658 41.463 40.800 0.008 0.000 1.197 4 D HN 0.034 nan 8.370 nan 0.000 0.620 5 L N -3.057 118.238 121.223 0.121 0.000 2.577 5 L HA 0.430 4.770 4.340 -0.000 0.000 0.225 5 L C 0.396 177.569 176.870 0.506 0.000 1.053 5 L CA 0.170 55.192 54.840 0.303 0.000 0.866 5 L CB -0.022 42.156 42.059 0.198 0.000 1.132 5 L HN 0.413 nan 8.230 nan 0.000 0.486 6 H N -0.759 118.343 119.070 0.053 0.000 4.702 6 H HA -0.116 4.440 4.556 -0.000 0.000 0.069 6 H C -1.839 173.510 175.328 0.035 0.000 0.619 6 H CA 1.236 57.306 56.048 0.037 0.000 0.925 6 H CB -2.816 26.964 29.762 0.030 0.000 0.414 6 H HN 0.377 nan 8.280 nan 0.000 0.809 7 P HA 0.226 nan 4.420 nan 0.000 0.228 7 P C -0.638 176.692 177.300 0.050 0.000 1.748 7 P CA 0.776 63.938 63.100 0.103 0.000 0.909 7 P CB 0.107 31.869 31.700 0.104 0.000 1.882 8 K N -1.489 118.935 120.400 0.040 0.000 10.760 8 K HA 0.099 4.419 4.320 -0.000 0.000 1.171 8 K C -0.717 175.892 176.600 0.015 0.000 2.449 8 K CA 0.124 56.413 56.287 0.003 0.000 0.791 8 K CB -1.283 31.194 32.500 -0.038 0.000 1.302 8 K HN 0.300 nan 8.250 nan 0.000 0.443 9 A N 0.479 123.296 122.820 -0.006 0.000 2.299 9 A HA 0.841 5.161 4.320 -0.000 0.000 0.332 9 A C 0.396 177.977 177.584 -0.004 0.000 1.131 9 A CA 0.035 52.078 52.037 0.009 0.000 0.844 9 A CB 1.570 20.576 19.000 0.010 0.000 1.251 9 A HN 0.574 nan 8.150 nan 0.000 0.486 10 V N 0.298 120.232 119.914 0.033 0.000 4.095 10 V HA 0.124 4.244 4.120 -0.000 0.000 0.341 10 V C -2.484 173.668 176.094 0.096 0.000 1.692 10 V CA -0.037 62.267 62.300 0.006 0.000 1.448 10 V CB 0.874 32.658 31.823 -0.066 0.000 1.023 10 V HN 0.809 nan 8.190 nan 0.000 0.431 11 P HA 0.612 nan 4.420 nan 0.000 0.282 11 P C -0.121 177.301 177.300 0.204 0.000 1.259 11 P CA 0.167 63.525 63.100 0.429 0.000 0.826 11 P CB 2.077 33.968 31.700 0.317 0.000 1.064 12 C N -1.484 117.948 119.300 0.221 0.000 0.168 12 C HA -0.092 4.368 4.460 -0.000 0.000 0.017 12 C C 0.555 175.579 174.990 0.057 0.000 0.171 12 C CA -0.140 58.966 59.018 0.146 0.000 0.499 12 C CB -2.014 25.810 27.740 0.140 0.000 3.212 12 C HN 1.037 nan 8.230 nan 0.000 1.118 13 K N -1.111 119.348 120.400 0.099 0.000 1.550 13 K HA -0.116 4.204 4.320 -0.000 0.000 0.655 13 K C -0.520 176.153 176.600 0.123 0.000 1.846 13 K CA 1.193 57.546 56.287 0.111 0.000 1.076 13 K CB -0.524 32.007 32.500 0.052 0.000 1.876 13 K HN 1.533 nan 8.250 nan 0.000 0.594 14 I N 0.064 120.689 120.570 0.092 0.000 5.595 14 I HA -0.118 4.052 4.170 -0.000 0.000 0.293 14 I C -1.213 174.960 176.117 0.093 0.000 1.815 14 I CA 0.103 61.463 61.300 0.100 0.000 2.037 14 I CB -0.785 37.386 38.000 0.286 0.000 3.364 14 I HN 0.416 nan 8.210 nan 0.000 0.169 15 I N 5.800 126.270 120.570 -0.167 0.000 2.325 15 I HA 0.291 4.461 4.170 -0.000 0.000 0.285 15 I C 0.667 176.603 176.117 -0.302 0.000 1.128 15 I CA -0.489 60.564 61.300 -0.410 0.000 1.261 15 I CB -0.536 37.107 38.000 -0.595 0.000 1.529 15 I HN 0.148 nan 8.210 nan 0.000 0.557 16 Y N 2.736 122.894 120.300 -0.235 0.000 2.183 16 Y HA 0.423 4.973 4.550 -0.000 0.000 0.380 16 Y C 0.666 176.467 175.900 -0.165 0.000 1.308 16 Y CA -0.295 57.713 58.100 -0.153 0.000 1.813 16 Y CB 0.357 38.767 38.460 -0.084 0.000 1.584 16 Y HN 0.380 nan 8.280 nan 0.000 0.665 17 Q N -0.976 118.881 119.800 0.095 0.000 3.558 17 Q HA 0.201 4.541 4.340 -0.000 0.000 0.131 17 Q C -0.929 175.090 176.000 0.032 0.000 0.960 17 Q CA -0.039 55.784 55.803 0.033 0.000 1.298 17 Q CB -0.417 28.302 28.738 -0.032 0.000 1.421 17 Q HN 0.931 nan 8.270 nan 0.000 0.607 18 G N 1.306 110.131 108.800 0.041 0.000 2.488 18 G HA2 0.703 4.663 3.960 -0.000 0.000 0.318 18 G HA3 0.703 4.663 3.960 -0.000 0.000 0.318 18 G C -0.414 174.482 174.900 -0.007 0.000 1.188 18 G CA 0.140 45.248 45.100 0.013 0.000 0.944 18 G HN 0.393 nan 8.290 nan 0.000 0.495 19 Q N -1.696 118.065 119.800 -0.064 0.000 2.778 19 Q HA 0.616 4.956 4.340 -0.000 0.000 0.395 19 Q C -1.146 174.743 176.000 -0.186 0.000 0.645 19 Q CA -0.629 55.089 55.803 -0.142 0.000 0.925 19 Q CB 1.479 30.192 28.738 -0.041 0.000 1.101 19 Q HN 0.410 nan 8.270 nan 0.000 0.445 20 V N 1.223 121.045 119.914 -0.153 0.000 2.558 20 V HA 0.238 4.358 4.120 -0.000 0.000 0.261 20 V C 0.164 176.223 176.094 -0.058 0.000 0.958 20 V CA -0.446 61.788 62.300 -0.111 0.000 0.852 20 V CB 0.974 32.717 31.823 -0.134 0.000 1.067 20 V HN 0.603 nan 8.190 nan 0.000 0.468 21 V N 4.062 123.951 119.914 -0.043 0.000 3.231 21 V HA -0.148 3.972 4.120 -0.000 0.000 0.225 21 V C 1.173 177.254 176.094 -0.020 0.000 0.776 21 V CA 1.308 63.592 62.300 -0.026 0.000 1.055 21 V CB -0.147 31.662 31.823 -0.023 0.000 0.945 21 V HN 0.884 nan 8.190 nan 0.000 0.433 22 M N -0.460 119.131 119.600 -0.016 0.000 3.328 22 M HA -0.091 4.389 4.480 -0.000 0.000 0.178 22 M C -0.314 175.981 176.300 -0.008 0.000 1.286 22 M CA 0.576 55.869 55.300 -0.012 0.000 0.860 22 M CB -1.996 30.596 32.600 -0.012 0.000 1.418 22 M HN 0.878 nan 8.290 nan 0.000 0.643 23 E N -0.402 119.793 120.200 -0.008 0.000 4.106 23 E HA 0.438 4.788 4.350 -0.000 0.000 0.167 23 E C 1.156 177.752 176.600 -0.006 0.000 1.009 23 E CA 0.170 56.566 56.400 -0.006 0.000 1.003 23 E CB -0.002 29.694 29.700 -0.007 0.000 1.840 23 E HN 0.494 nan 8.360 nan 0.000 0.386 24 T N 0.136 114.686 114.554 -0.006 0.000 2.840 24 T HA -0.308 4.042 4.350 -0.000 0.000 0.249 24 T C 1.394 176.090 174.700 -0.005 0.000 1.078 24 T CA 1.792 63.888 62.100 -0.006 0.000 1.148 24 T CB -0.555 68.309 68.868 -0.007 0.000 0.824 24 T HN 0.171 nan 8.240 nan 0.000 0.490 25 M N 3.099 122.695 119.600 -0.006 0.000 3.201 25 M HA 0.240 4.720 4.480 -0.000 0.000 0.194 25 M C 0.379 176.676 176.300 -0.005 0.000 1.313 25 M CA 0.810 56.107 55.300 -0.006 0.000 1.332 25 M CB -2.037 30.559 32.600 -0.006 0.000 1.542 25 M HN 0.890 nan 8.290 nan 0.000 0.428 26 S N -2.327 113.371 115.700 -0.004 0.000 2.890 26 S HA -0.070 4.400 4.470 -0.000 0.000 0.846 26 S C 0.225 174.823 174.600 -0.003 0.000 0.892 26 S CA -0.242 57.956 58.200 -0.003 0.000 1.448 26 S CB -1.177 62.021 63.200 -0.003 0.000 1.037 26 S HN 0.937 nan 8.310 nan 0.000 0.227 27 T N 0.799 115.352 114.554 -0.002 0.000 0.566 27 T HA -0.263 4.087 4.350 -0.000 0.000 0.771 27 T C 0.095 174.794 174.700 -0.001 0.000 0.991 27 T CA 1.468 63.568 62.100 -0.001 0.000 4.057 27 T CB -0.669 68.199 68.868 -0.000 0.000 2.293 27 T HN 1.262 nan 8.240 nan 0.000 0.398 28 R N 0.908 121.408 120.500 0.001 0.000 2.902 28 R HA 0.744 5.084 4.340 -0.000 0.000 0.258 28 R C -2.121 174.181 176.300 0.003 0.000 1.071 28 R CA -2.041 54.060 56.100 0.001 0.000 1.024 28 R CB 1.847 32.149 30.300 0.003 0.000 1.184 28 R HN 0.631 nan 8.270 nan 0.000 0.492 29 P HA 0.251 nan 4.420 nan 0.000 0.301 29 P C -1.357 175.954 177.300 0.018 0.000 1.309 29 P CA -0.446 62.657 63.100 0.004 0.000 0.782 29 P CB 0.928 32.628 31.700 -0.000 0.000 1.282 30 E N -1.178 119.038 120.200 0.027 0.000 2.460 30 E HA 0.626 4.976 4.350 -0.000 0.000 0.277 30 E C -0.802 175.861 176.600 0.105 0.000 1.010 30 E CA -0.856 55.586 56.400 0.070 0.000 0.838 30 E CB 1.009 30.755 29.700 0.077 0.000 1.448 30 E HN 0.113 nan 8.360 nan 0.000 0.462 31 I N -0.849 119.861 120.570 0.234 0.000 3.343 31 I HA 0.588 4.758 4.170 -0.000 0.000 0.315 31 I C -0.170 176.354 176.117 0.678 0.000 1.153 31 I CA -0.700 60.758 61.300 0.262 0.000 0.952 31 I CB 0.649 38.708 38.000 0.099 0.000 1.287 31 I HN 0.845 nan 8.210 nan 0.000 0.472 32 H N -0.548 118.521 119.070 -0.002 0.000 5.251 32 H HA 0.250 4.806 4.556 -0.000 0.000 0.153 32 H C -0.548 174.784 175.328 0.007 0.000 1.318 32 H CA 0.006 56.057 56.048 0.005 0.000 0.320 32 H CB -0.389 29.376 29.762 0.005 0.000 1.666 32 H HN 0.200 nan 8.280 nan 0.000 0.261 33 V N 1.810 121.830 119.914 0.177 0.000 3.069 33 V HA -0.156 3.964 4.120 -0.000 0.000 0.222 33 V C -0.294 175.833 176.094 0.054 0.000 1.950 33 V CA 2.112 64.466 62.300 0.091 0.000 1.704 33 V CB -0.235 31.628 31.823 0.067 0.000 1.016 33 V HN 0.874 nan 8.190 nan 0.000 0.533 34 D N -0.453 119.983 120.400 0.059 0.000 3.629 34 D HA 0.386 5.026 4.640 -0.000 0.000 0.306 34 D C -0.571 175.824 176.300 0.160 0.000 1.431 34 D CA -0.114 53.926 54.000 0.068 0.000 0.748 34 D CB 0.579 41.453 40.800 0.123 0.000 1.315 34 D HN 0.333 nan 8.370 nan 0.000 0.667 35 V N -0.498 119.453 119.914 0.061 0.000 3.345 35 V HA 0.729 4.849 4.120 -0.000 0.000 0.308 35 V C -0.911 175.221 176.094 0.063 0.000 1.168 35 V CA -0.564 61.893 62.300 0.261 0.000 1.024 35 V CB 1.495 33.417 31.823 0.165 0.000 1.211 35 V HN 0.125 nan 8.190 nan 0.000 0.461 36 W N -0.390 120.952 121.300 0.071 0.000 3.425 36 W HA 0.721 5.381 4.660 -0.000 0.000 0.318 36 W C -0.159 176.403 176.519 0.072 0.000 1.201 36 W CA -0.416 56.988 57.345 0.098 0.000 1.212 36 W CB 1.141 30.642 29.460 0.068 0.000 1.355 36 W HN 0.758 nan 8.180 nan 0.000 0.515 37 S N 0.298 116.179 115.700 0.302 0.000 2.880 37 S HA 0.943 5.413 4.470 -0.000 0.000 0.308 37 S C -0.150 174.564 174.600 0.191 0.000 1.195 37 S CA -0.355 57.942 58.200 0.161 0.000 0.866 37 S CB 1.501 64.665 63.200 -0.059 0.000 1.254 37 S HN 0.804 nan 8.310 nan 0.000 0.571 38 G N -0.893 107.992 108.800 0.142 0.000 2.606 38 G HA2 0.706 4.666 3.960 -0.000 0.000 0.262 38 G HA3 0.706 4.666 3.960 -0.000 0.000 0.262 38 G C -1.062 173.858 174.900 0.032 0.000 1.394 38 G CA -0.966 44.228 45.100 0.157 0.000 1.044 38 G HN 1.530 nan 8.290 nan 0.000 0.553 39 V N 0.509 120.255 119.914 -0.281 0.000 2.912 39 V HA 0.287 4.407 4.120 -0.000 0.000 0.238 39 V C -1.131 174.469 176.094 -0.823 0.000 1.859 39 V CA -0.561 61.545 62.300 -0.323 0.000 0.800 39 V CB 0.484 32.230 31.823 -0.129 0.000 1.233 39 V HN 1.224 nan 8.190 nan 0.000 0.523 40 H N 4.572 123.684 119.070 0.070 0.000 3.480 40 H HA 0.791 5.347 4.556 -0.000 0.000 0.302 40 H C -2.296 173.116 175.328 0.138 0.000 1.623 40 H CA -0.161 55.931 56.048 0.072 0.000 1.183 40 H CB 0.318 30.107 29.762 0.044 0.000 1.766 40 H HN 0.496 nan 8.280 nan 0.000 0.726 41 P HA 0.444 nan 4.420 nan 0.000 0.293 41 P C -1.378 176.026 177.300 0.174 0.000 1.289 41 P CA -0.177 63.127 63.100 0.340 0.000 0.789 41 P CB 1.934 33.971 31.700 0.561 0.000 2.014 42 F N -1.166 118.744 119.950 -0.067 0.000 2.773 42 F HA 0.574 5.101 4.527 -0.000 0.000 0.314 42 F C -2.234 173.518 175.800 -0.080 0.000 1.160 42 F CA -0.790 57.045 58.000 -0.276 0.000 0.920 42 F CB 0.987 39.871 39.000 -0.193 0.000 1.323 42 F HN 0.367 nan 8.300 nan 0.000 0.457 43 W N 1.975 122.514 121.300 -1.267 0.000 2.915 43 W HA 0.760 5.420 4.660 -0.000 0.000 0.337 43 W C -1.170 174.798 176.519 -0.919 0.000 1.102 43 W CA -1.126 55.742 57.345 -0.795 0.000 1.224 43 W CB 0.311 29.542 29.460 -0.383 0.000 1.416 43 W HN 0.776 nan 8.180 nan 0.000 0.503 44 T N -0.566 113.898 114.554 -0.150 0.000 2.905 44 T HA 0.856 5.206 4.350 -0.000 0.000 0.283 44 T C -0.053 174.610 174.700 -0.062 0.000 1.031 44 T CA -0.549 61.510 62.100 -0.067 0.000 1.002 44 T CB 1.478 70.353 68.868 0.013 0.000 1.200 44 T HN 1.036 nan 8.240 nan 0.000 0.560 45 G N 0.256 109.034 108.800 -0.037 0.000 2.348 45 G HA2 0.598 4.558 3.960 -0.000 0.000 0.312 45 G HA3 0.598 4.558 3.960 -0.000 0.000 0.312 45 G C -0.755 174.107 174.900 -0.062 0.000 1.126 45 G CA -0.694 44.370 45.100 -0.060 0.000 0.865 45 G HN 0.792 nan 8.290 nan 0.000 0.474 46 E N 1.088 121.233 120.200 -0.091 0.000 4.559 46 E HA 0.646 4.996 4.350 -0.000 0.000 0.154 46 E C -0.528 176.013 176.600 -0.099 0.000 1.183 46 E CA -0.642 55.703 56.400 -0.091 0.000 0.787 46 E CB 0.708 30.340 29.700 -0.113 0.000 2.055 46 E HN 0.541 nan 8.360 nan 0.000 0.445 47 E N -0.958 119.164 120.200 -0.131 0.000 2.446 47 E HA 0.334 4.684 4.350 -0.000 0.000 0.283 47 E C -1.412 175.058 176.600 -0.217 0.000 1.209 47 E CA -0.561 55.755 56.400 -0.140 0.000 0.956 47 E CB 1.166 30.808 29.700 -0.096 0.000 1.138 47 E HN 0.356 nan 8.360 nan 0.000 0.428 48 R N 1.183 121.520 120.500 -0.273 0.000 2.766 48 R HA 0.431 4.771 4.340 -0.000 0.000 0.270 48 R C -1.126 174.964 176.300 -0.349 0.000 1.035 48 R CA -0.836 54.938 56.100 -0.542 0.000 0.911 48 R CB 0.683 30.373 30.300 -1.017 0.000 1.243 48 R HN 0.465 nan 8.270 nan 0.000 0.460 49 F N 2.563 122.516 119.950 0.004 0.000 1.892 49 F HA -0.196 4.331 4.527 -0.000 0.000 0.293 49 F C 0.704 176.504 175.800 -0.000 0.000 0.966 49 F CA 0.590 58.593 58.000 0.004 0.000 0.721 49 F CB -1.201 37.803 39.000 0.006 0.000 0.605 49 F HN 0.450 nan 8.300 nan 0.000 0.637 50 L N 3.335 124.632 121.223 0.124 0.000 3.538 50 L HA -0.320 4.020 4.340 -0.000 0.000 0.534 50 L C 0.766 177.652 176.870 0.027 0.000 1.001 50 L CA 0.838 55.714 54.840 0.060 0.000 1.156 50 L CB -0.527 41.570 42.059 0.063 0.000 0.908 50 L HN 0.970 nan 8.230 nan 0.000 0.673 51 D N 1.902 122.297 120.400 -0.007 0.000 3.010 51 D HA -0.284 4.356 4.640 -0.000 0.000 0.083 51 D C 0.767 177.048 176.300 -0.031 0.000 1.006 51 D CA 1.216 55.200 54.000 -0.026 0.000 0.551 51 D CB -0.203 40.587 40.800 -0.015 0.000 0.709 51 D HN 0.974 nan 8.370 nan 0.000 0.251 52 T N -4.415 110.107 114.554 -0.053 0.000 3.598 52 T HA -0.046 4.304 4.350 -0.000 0.000 0.281 52 T C 0.967 175.618 174.700 -0.082 0.000 0.905 52 T CA 0.916 62.984 62.100 -0.054 0.000 0.800 52 T CB -0.569 68.264 68.868 -0.057 0.000 1.145 52 T HN 0.763 nan 8.240 nan 0.000 0.837 53 E N 0.876 121.014 120.200 -0.103 0.000 4.934 53 E HA -0.224 4.126 4.350 -0.000 0.000 0.166 53 E C 1.356 177.856 176.600 -0.167 0.000 1.091 53 E CA 1.797 58.127 56.400 -0.116 0.000 2.341 53 E CB -2.103 27.538 29.700 -0.100 0.000 1.744 53 E HN 1.779 nan 8.360 nan 0.000 0.492 54 G N 1.109 109.790 108.800 -0.198 0.000 2.520 54 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.248 54 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.248 54 G C 0.337 174.976 174.900 -0.435 0.000 1.161 54 G CA 1.461 46.336 45.100 -0.376 0.000 0.946 54 G HN 0.429 nan 8.290 nan 0.000 0.565 55 R N -3.188 116.994 120.500 -0.530 0.000 3.533 55 R HA 0.115 4.455 4.340 -0.000 0.000 0.028 55 R C 0.957 177.247 176.300 -0.016 0.000 0.822 55 R CA -0.090 55.872 56.100 -0.229 0.000 3.036 55 R CB -1.014 29.249 30.300 -0.063 0.000 0.845 55 R HN 1.708 nan 8.270 nan 0.000 0.535 56 V N 3.194 123.222 119.914 0.190 0.000 2.794 56 V HA -0.293 3.827 4.120 -0.000 0.000 0.162 56 V C 0.349 176.590 176.094 0.245 0.000 2.442 56 V CA 1.807 64.334 62.300 0.378 0.000 2.020 56 V CB -0.166 31.854 31.823 0.330 0.000 1.024 56 V HN 0.459 nan 8.190 nan 0.000 0.504 57 D N -0.393 120.160 120.400 0.256 0.000 2.588 57 D HA 0.372 5.012 4.640 -0.000 0.000 0.268 57 D C 0.533 176.973 176.300 0.233 0.000 1.176 57 D CA -0.321 53.811 54.000 0.220 0.000 1.080 57 D CB 0.720 41.688 40.800 0.280 0.000 1.186 57 D HN 0.643 nan 8.370 nan 0.000 0.619 58 K N -0.331 120.169 120.400 0.168 0.000 2.608 58 K HA -0.179 4.141 4.320 -0.000 0.000 0.281 58 K C 0.513 177.180 176.600 0.113 0.000 0.670 58 K CA 0.791 57.062 56.287 -0.028 0.000 0.845 58 K CB -0.365 31.852 32.500 -0.471 0.000 0.275 58 K HN 0.323 nan 8.250 nan 0.000 1.060 59 F N 0.244 120.272 119.950 0.130 0.000 1.521 59 F HA -0.474 4.053 4.527 -0.000 0.000 0.072 59 F C 1.785 177.679 175.800 0.158 0.000 0.199 59 F CA 1.136 59.219 58.000 0.137 0.000 0.334 59 F CB -1.738 37.300 39.000 0.063 0.000 0.719 59 F HN 0.683 nan 8.300 nan 0.000 0.667 60 N N 0.157 119.048 118.700 0.319 0.000 1.329 60 N HA -0.359 4.381 4.740 -0.000 0.000 0.107 60 N C 1.210 176.896 175.510 0.293 0.000 0.292 60 N CA 2.886 56.040 53.050 0.174 0.000 0.913 60 N CB -0.991 37.578 38.487 0.137 0.000 0.559 60 N HN 0.670 nan 8.380 nan 0.000 1.418 61 K N 0.840 121.394 120.400 0.257 0.000 2.044 61 K HA -0.104 4.216 4.320 -0.000 0.000 0.210 61 K C 2.106 178.828 176.600 0.203 0.000 1.049 61 K CA 1.757 58.158 56.287 0.191 0.000 0.927 61 K CB -0.306 32.282 32.500 0.146 0.000 0.713 61 K HN 0.439 nan 8.250 nan 0.000 0.443 62 R N 0.275 120.909 120.500 0.223 0.000 2.133 62 R HA -0.139 4.201 4.340 -0.000 0.000 0.247 62 R C 1.709 178.148 176.300 0.232 0.000 1.151 62 R CA 1.274 57.488 56.100 0.190 0.000 0.971 62 R CB -0.568 29.850 30.300 0.196 0.000 0.866 62 R HN 0.059 nan 8.270 nan 0.000 0.447 63 F N 0.247 120.292 119.950 0.159 0.000 2.280 63 F HA 0.128 4.655 4.527 -0.000 0.000 0.185 63 F C 2.698 178.660 175.800 0.270 0.000 0.742 63 F CA 1.248 59.393 58.000 0.242 0.000 1.047 63 F CB -1.188 37.908 39.000 0.161 0.000 2.211 63 F HN 0.046 nan 8.300 nan 0.000 0.712 64 G N 0.355 109.452 108.800 0.494 0.000 3.090 64 G HA2 -0.485 3.475 3.960 -0.000 0.000 0.252 64 G HA3 -0.485 3.475 3.960 -0.000 0.000 0.252 64 G C 1.118 176.153 174.900 0.225 0.000 1.064 64 G CA 1.920 47.205 45.100 0.310 0.000 0.723 64 G HN 0.658 nan 8.290 nan 0.000 0.673 65 D N 0.813 121.318 120.400 0.175 0.000 2.156 65 D HA -0.154 4.486 4.640 -0.000 0.000 0.190 65 D C 2.514 178.846 176.300 0.055 0.000 0.998 65 D CA 1.944 55.997 54.000 0.089 0.000 0.842 65 D CB -1.167 39.681 40.800 0.079 0.000 0.974 65 D HN 0.353 nan 8.370 nan 0.000 0.447 66 S N 0.346 116.066 115.700 0.035 0.000 2.404 66 S HA -0.203 4.267 4.470 -0.000 0.000 0.230 66 S C 1.573 176.081 174.600 -0.153 0.000 1.046 66 S CA 1.655 59.778 58.200 -0.130 0.000 1.135 66 S CB -0.718 62.311 63.200 -0.284 0.000 1.056 66 S HN 0.357 nan 8.310 nan 0.000 0.426 67 Y N 1.153 121.455 120.300 0.003 0.000 3.397 67 Y HA 0.465 5.015 4.550 -0.000 0.000 0.242 67 Y C 0.411 176.325 175.900 0.023 0.000 0.866 67 Y CA -0.237 57.873 58.100 0.015 0.000 1.034 67 Y CB -0.026 38.455 38.460 0.036 0.000 1.170 67 Y HN 0.172 nan 8.280 nan 0.000 0.491 68 R N -1.476 119.190 120.500 0.277 0.000 7.093 68 R HA 0.156 4.496 4.340 -0.000 0.000 0.264 68 R C -0.952 175.422 176.300 0.124 0.000 0.827 68 R CA -0.431 55.754 56.100 0.140 0.000 1.788 68 R CB -0.630 29.715 30.300 0.074 0.000 1.201 68 R HN 0.383 nan 8.270 nan 0.000 0.847 69 R N 0.638 121.199 120.500 0.103 0.000 2.397 69 R HA 0.360 4.700 4.340 -0.000 0.000 0.241 69 R C 0.849 177.217 176.300 0.112 0.000 0.914 69 R CA 0.565 56.719 56.100 0.090 0.000 1.071 69 R CB 1.388 31.728 30.300 0.066 0.000 1.116 69 R HN 0.775 nan 8.270 nan 0.000 0.524 70 G N -1.063 107.816 108.800 0.132 0.000 3.462 70 G HA2 0.083 4.043 3.960 -0.000 0.000 0.168 70 G HA3 0.083 4.043 3.960 -0.000 0.000 0.168 70 G C -0.359 174.679 174.900 0.231 0.000 1.220 70 G CA -0.074 45.178 45.100 0.252 0.000 0.862 70 G HN 0.061 nan 8.290 nan 0.000 0.812 71 S N -0.185 115.481 115.700 -0.057 0.000 2.639 71 S HA 0.294 4.764 4.470 -0.000 0.000 0.319 71 S C -0.338 174.155 174.600 -0.177 0.000 0.991 71 S CA -0.864 57.132 58.200 -0.340 0.000 0.858 71 S CB 1.747 64.344 63.200 -1.006 0.000 1.068 71 S HN 0.285 nan 8.310 nan 0.000 0.458 72 K N 1.402 121.732 120.400 -0.117 0.000 2.958 72 K HA 0.542 4.861 4.320 -0.000 0.000 0.304 72 K C 0.148 176.699 176.600 -0.081 0.000 0.995 72 K CA -0.624 55.628 56.287 -0.058 0.000 1.492 72 K CB 0.171 32.661 32.500 -0.016 0.000 1.842 72 K HN 0.479 nan 8.250 nan 0.000 0.725 73 K N 0.000 120.368 120.400 -0.053 0.000 2.780 73 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 73 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 73 K CB 0.000 32.476 32.500 -0.039 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543