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 3cjl_1_B DATA FIRST_RESID 2 DATA SEQUENCE GNIYQITVEE KAEHQRTLSF EFSLHDDLFK LLEKVDGKXD XTPEQTQAFX DATA SEQUENCE VGLKLFGEVX XQQRKHPLFK EFSAPFRAFX XNLKKQ 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.854 174.900 -0.077 0.000 0.946 2 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 3 N N 0.141 118.787 118.700 -0.091 0.000 2.419 3 N HA 0.462 5.202 4.740 -0.001 0.000 0.277 3 N C -0.520 174.715 175.510 -0.457 0.000 1.006 3 N CA -0.249 52.634 53.050 -0.278 0.000 0.923 3 N CB 2.215 40.575 38.487 -0.212 0.000 1.140 3 N HN 0.360 nan 8.380 nan 0.000 0.488 4 I N 2.576 122.799 120.570 -0.577 0.000 2.392 4 I HA 0.323 4.492 4.170 -0.001 0.000 0.295 4 I C -0.728 174.881 176.117 -0.847 0.000 0.985 4 I CA -0.585 60.403 61.300 -0.521 0.000 1.221 4 I CB 0.578 38.415 38.000 -0.271 0.000 1.366 4 I HN 0.326 nan 8.210 nan 0.000 0.467 5 Y N 3.365 123.371 120.300 -0.489 0.000 2.545 5 Y HA 0.471 5.021 4.550 -0.001 0.000 0.348 5 Y C -0.215 175.431 175.900 -0.425 0.000 1.002 5 Y CA -0.869 56.918 58.100 -0.522 0.000 1.039 5 Y CB 1.747 39.691 38.460 -0.860 0.000 1.271 5 Y HN 0.436 nan 8.280 nan 0.000 0.467 6 Q N 3.035 122.811 119.800 -0.040 0.000 2.322 6 Q HA 0.633 4.972 4.340 -0.001 0.000 0.265 6 Q C -1.730 174.285 176.000 0.025 0.000 0.985 6 Q CA -0.703 55.089 55.803 -0.017 0.000 0.849 6 Q CB 1.704 30.434 28.738 -0.013 0.000 1.274 6 Q HN 0.808 nan 8.270 nan 0.000 0.449 7 I N 3.032 123.560 120.570 -0.071 0.000 2.404 7 I HA 0.504 4.674 4.170 -0.001 0.000 0.293 7 I C -1.248 174.731 176.117 -0.230 0.000 0.992 7 I CA -0.301 60.916 61.300 -0.138 0.000 1.149 7 I CB 1.958 39.825 38.000 -0.222 0.000 1.315 7 I HN 0.640 nan 8.210 nan 0.000 0.446 8 T N 6.473 120.970 114.554 -0.095 0.000 2.824 8 T HA 0.518 4.868 4.350 -0.001 0.000 0.282 8 T C -0.805 173.885 174.700 -0.017 0.000 0.993 8 T CA -0.440 61.634 62.100 -0.044 0.000 0.967 8 T CB 1.796 70.662 68.868 -0.004 0.000 0.960 8 T HN 0.291 nan 8.240 nan 0.000 0.441 9 V N 4.165 124.089 119.914 0.016 0.000 2.444 9 V HA 0.471 4.590 4.120 -0.001 0.000 0.294 9 V C -0.237 175.881 176.094 0.039 0.000 1.022 9 V CA -0.898 61.423 62.300 0.034 0.000 0.850 9 V CB 1.503 33.364 31.823 0.063 0.000 0.992 9 V HN 0.957 nan 8.190 nan 0.000 0.426 10 E N 3.374 123.592 120.200 0.030 0.000 2.199 10 E HA 0.544 4.893 4.350 -0.001 0.000 0.265 10 E C -0.935 175.680 176.600 0.025 0.000 0.882 10 E CA -0.829 55.588 56.400 0.029 0.000 0.759 10 E CB 2.358 32.073 29.700 0.024 0.000 1.148 10 E HN 0.615 nan 8.360 nan 0.000 0.412 11 E N 2.314 122.529 120.200 0.025 0.000 2.376 11 E HA 0.017 4.367 4.350 -0.001 0.000 0.266 11 E C 0.357 176.967 176.600 0.018 0.000 1.009 11 E CA 0.048 56.460 56.400 0.021 0.000 0.902 11 E CB 1.102 30.814 29.700 0.020 0.000 0.972 11 E HN 0.443 nan 8.360 nan 0.000 0.439 12 K N 1.506 121.915 120.400 0.015 0.000 2.186 12 K HA 0.025 4.344 4.320 -0.001 0.000 0.202 12 K C 0.738 177.345 176.600 0.012 0.000 1.052 12 K CA 0.427 56.722 56.287 0.013 0.000 0.965 12 K CB 0.364 32.871 32.500 0.012 0.000 0.746 12 K HN 0.417 nan 8.250 nan 0.000 0.457 13 A N 1.008 123.835 122.820 0.011 0.000 2.624 13 A HA 0.601 4.920 4.320 -0.001 0.000 0.267 13 A C 0.476 178.066 177.584 0.010 0.000 1.282 13 A CA 0.545 52.588 52.037 0.010 0.000 0.934 13 A CB 0.227 19.232 19.000 0.008 0.000 1.510 13 A HN 0.253 nan 8.150 nan 0.000 0.477 14 E N -3.135 117.071 120.200 0.009 0.000 3.228 14 E HA -0.314 4.035 4.350 -0.001 0.000 0.299 14 E C 1.335 177.941 176.600 0.010 0.000 1.446 14 E CA 2.684 59.090 56.400 0.009 0.000 1.835 14 E CB -2.299 27.407 29.700 0.010 0.000 1.933 14 E HN 2.633 nan 8.360 nan 0.000 0.511 15 H N 0.818 119.894 119.070 0.011 0.000 2.543 15 H HA 0.515 5.070 4.556 -0.001 0.000 0.269 15 H C 1.427 176.764 175.328 0.014 0.000 1.005 15 H CA 1.544 57.600 56.048 0.012 0.000 1.146 15 H CB -0.299 29.471 29.762 0.012 0.000 1.353 15 H HN 0.968 nan 8.280 nan 0.000 0.595 16 Q N 0.414 120.223 119.800 0.015 0.000 2.439 16 Q HA -0.176 4.163 4.340 -0.001 0.000 0.325 16 Q C -0.378 175.634 176.000 0.020 0.000 1.372 16 Q CA 0.403 56.216 55.803 0.017 0.000 0.909 16 Q CB -1.150 27.598 28.738 0.015 0.000 1.167 16 Q HN 0.762 nan 8.270 nan 0.000 0.418 17 R N 0.226 120.739 120.500 0.022 0.000 2.641 17 R HA 0.350 4.689 4.340 -0.001 0.000 0.269 17 R C 0.154 176.474 176.300 0.033 0.000 1.074 17 R CA 0.446 56.562 56.100 0.027 0.000 1.133 17 R CB 0.735 31.052 30.300 0.027 0.000 1.029 17 R HN 0.041 nan 8.270 nan 0.000 0.488 18 T N 2.853 117.430 114.554 0.039 0.000 2.900 18 T HA 0.545 4.895 4.350 -0.001 0.000 0.295 18 T C -1.084 173.654 174.700 0.064 0.000 1.044 18 T CA -0.858 61.270 62.100 0.047 0.000 0.995 18 T CB 1.390 70.281 68.868 0.040 0.000 1.072 18 T HN 0.426 nan 8.240 nan 0.000 0.473 19 L N -0.796 120.477 121.223 0.084 0.000 2.393 19 L HA 1.025 5.365 4.340 -0.001 0.000 0.260 19 L C -0.637 176.313 176.870 0.133 0.000 1.002 19 L CA -0.674 54.244 54.840 0.131 0.000 0.818 19 L CB 2.282 44.446 42.059 0.174 0.000 1.369 19 L HN 0.589 nan 8.230 nan 0.000 0.412 20 S N 1.274 117.080 115.700 0.175 0.000 2.546 20 S HA 0.915 5.385 4.470 -0.001 0.000 0.272 20 S C -1.326 173.418 174.600 0.240 0.000 1.140 20 S CA -0.448 57.812 58.200 0.101 0.000 0.920 20 S CB 0.800 64.037 63.200 0.062 0.000 1.083 20 S HN 0.962 nan 8.310 nan 0.000 0.476 21 F N 0.726 120.747 119.950 0.117 0.000 2.741 21 F HA 0.735 5.261 4.527 -0.001 0.000 0.313 21 F C -0.870 175.045 175.800 0.193 0.000 1.153 21 F CA -1.060 57.018 58.000 0.131 0.000 0.931 21 F CB 0.789 39.862 39.000 0.122 0.000 1.335 21 F HN 0.402 nan 8.300 nan 0.000 0.460 22 E N 0.939 121.369 120.200 0.383 0.000 2.212 22 E HA 0.643 4.992 4.350 -0.001 0.000 0.270 22 E C -1.587 175.309 176.600 0.493 0.000 0.956 22 E CA -0.890 55.670 56.400 0.268 0.000 0.825 22 E CB 2.672 32.447 29.700 0.124 0.000 1.167 22 E HN 0.547 nan 8.360 nan 0.000 0.400 23 F N -1.387 118.702 119.950 0.231 0.000 2.662 23 F HA 0.661 5.188 4.527 -0.001 0.000 0.312 23 F C -0.832 175.102 175.800 0.223 0.000 1.113 23 F CA -1.103 57.041 58.000 0.240 0.000 0.951 23 F CB 1.545 40.715 39.000 0.283 0.000 1.344 23 F HN 0.251 nan 8.300 nan 0.000 0.462 24 S N 1.876 117.734 115.700 0.265 0.000 2.521 24 S HA 0.846 5.316 4.470 -0.001 0.000 0.295 24 S C -1.432 173.340 174.600 0.288 0.000 1.098 24 S CA -0.566 57.724 58.200 0.150 0.000 0.999 24 S CB 0.847 64.103 63.200 0.093 0.000 1.034 24 S HN 0.738 nan 8.310 nan 0.000 0.483 25 L N 4.410 125.808 121.223 0.291 0.000 2.341 25 L HA 0.509 4.849 4.340 -0.001 0.000 0.267 25 L C 1.425 178.428 176.870 0.223 0.000 1.009 25 L CA -0.992 54.034 54.840 0.310 0.000 0.819 25 L CB 1.688 43.981 42.059 0.390 0.000 1.323 25 L HN 0.853 nan 8.230 nan 0.000 0.425 26 H N 0.610 119.758 119.070 0.129 0.000 2.363 26 H HA -0.010 4.545 4.556 -0.001 0.000 0.301 26 H C -0.253 175.134 175.328 0.099 0.000 1.074 26 H CA 0.928 57.029 56.048 0.089 0.000 1.354 26 H CB 0.682 30.483 29.762 0.066 0.000 1.397 26 H HN 0.587 nan 8.280 nan 0.000 0.516 27 D N 1.204 121.654 120.400 0.083 0.000 2.329 27 D HA 0.003 4.643 4.640 -0.001 0.000 0.246 27 D C -0.184 176.180 176.300 0.107 0.000 1.111 27 D CA -0.200 53.829 54.000 0.048 0.000 0.941 27 D CB 0.791 41.658 40.800 0.112 0.000 1.169 27 D HN 0.269 nan 8.370 nan 0.000 0.441 28 D N 1.427 121.883 120.400 0.094 0.000 2.374 28 D HA -0.023 4.617 4.640 -0.001 0.000 0.240 28 D C 1.068 177.494 176.300 0.209 0.000 1.229 28 D CA -0.431 53.676 54.000 0.178 0.000 0.895 28 D CB 0.680 41.544 40.800 0.108 0.000 1.046 28 D HN 0.138 nan 8.370 nan 0.000 0.498 29 L N 5.035 126.420 121.223 0.270 0.000 2.079 29 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 29 L C 1.518 178.445 176.870 0.094 0.000 1.081 29 L CA 1.743 56.631 54.840 0.081 0.000 0.752 29 L CB -0.477 41.430 42.059 -0.253 0.000 0.896 29 L HN 0.344 nan 8.230 nan 0.000 0.433 30 F N -0.108 119.865 119.950 0.039 0.000 2.163 30 F HA -0.081 4.446 4.527 -0.001 0.000 0.297 30 F C 2.546 178.365 175.800 0.031 0.000 1.094 30 F CA 1.554 59.576 58.000 0.038 0.000 1.290 30 F CB -0.678 38.362 39.000 0.066 0.000 1.017 30 F HN 0.038 nan 8.300 nan 0.000 0.483 31 K N 0.156 120.684 120.400 0.214 0.000 2.097 31 K HA -0.191 4.128 4.320 -0.001 0.000 0.206 31 K C 2.059 178.702 176.600 0.071 0.000 1.049 31 K CA 1.037 57.394 56.287 0.117 0.000 0.933 31 K CB -0.372 32.184 32.500 0.094 0.000 0.717 31 K HN 0.128 nan 8.250 nan 0.000 0.442 32 L N 1.130 122.392 121.223 0.065 0.000 2.027 32 L HA -0.110 4.229 4.340 -0.001 0.000 0.206 32 L C 1.901 178.778 176.870 0.012 0.000 1.074 32 L CA 1.513 56.373 54.840 0.034 0.000 0.745 32 L CB -0.385 41.693 42.059 0.031 0.000 0.898 32 L HN 0.229 nan 8.230 nan 0.000 0.433 33 L N -0.892 120.321 121.223 -0.018 0.000 2.042 33 L HA -0.259 4.080 4.340 -0.001 0.000 0.210 33 L C 2.475 179.336 176.870 -0.015 0.000 1.076 33 L CA 1.485 56.299 54.840 -0.044 0.000 0.749 33 L CB -0.549 41.428 42.059 -0.137 0.000 0.893 33 L HN 0.357 nan 8.230 nan 0.000 0.432 34 E N -0.448 119.756 120.200 0.007 0.000 2.085 34 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 34 E C 2.405 179.015 176.600 0.015 0.000 0.994 34 E CA 1.433 57.845 56.400 0.019 0.000 0.801 34 E CB 0.023 29.747 29.700 0.041 0.000 0.743 34 E HN 0.220 nan 8.360 nan 0.000 0.453 35 K N 0.146 120.557 120.400 0.018 0.000 2.026 35 K HA -0.093 4.226 4.320 -0.001 0.000 0.208 35 K C 2.283 178.888 176.600 0.007 0.000 1.048 35 K CA 1.217 57.512 56.287 0.013 0.000 0.929 35 K CB -0.694 31.815 32.500 0.015 0.000 0.713 35 K HN 0.340 nan 8.250 nan 0.000 0.439 36 V N 0.088 120.007 119.914 0.009 0.000 3.623 36 V HA 0.115 4.234 4.120 -0.001 0.000 0.271 36 V C 0.550 176.645 176.094 0.003 0.000 1.248 36 V CA 0.356 62.661 62.300 0.008 0.000 1.156 36 V CB -0.904 30.936 31.823 0.027 0.000 0.870 36 V HN 0.334 nan 8.190 nan 0.000 0.453 37 D N 2.077 122.478 120.400 0.001 0.000 2.520 37 D HA 0.294 4.933 4.640 -0.001 0.000 0.243 37 D C 1.495 177.791 176.300 -0.007 0.000 1.160 37 D CA 1.473 55.471 54.000 -0.003 0.000 0.877 37 D CB 0.148 40.947 40.800 -0.001 0.000 1.150 37 D HN 0.675 nan 8.370 nan 0.000 0.494 38 G N 2.411 111.204 108.800 -0.011 0.000 2.296 38 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.282 38 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.282 38 G C 0.410 175.299 174.900 -0.018 0.000 1.014 38 G CA 1.136 46.227 45.100 -0.015 0.000 0.812 38 G HN 0.861 nan 8.290 nan 0.000 0.508 44 P HA -0.036 nan 4.420 nan 0.000 0.216 44 P C 1.149 178.449 177.300 -0.001 0.000 1.153 44 P CA 1.368 64.464 63.100 -0.006 0.000 0.858 44 P CB 0.045 31.741 31.700 -0.006 0.000 0.789 45 E N -0.576 119.625 120.200 0.001 0.000 2.106 45 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 45 E C 2.180 178.792 176.600 0.020 0.000 0.984 45 E CA 1.103 57.507 56.400 0.007 0.000 0.806 45 E CB -0.689 29.015 29.700 0.006 0.000 0.750 45 E HN 0.394 nan 8.360 nan 0.000 0.458 46 Q N -0.143 119.669 119.800 0.020 0.000 2.046 46 Q HA -0.106 4.234 4.340 -0.001 0.000 0.200 46 Q C 2.188 178.235 176.000 0.077 0.000 0.975 46 Q CA 1.757 57.582 55.803 0.037 0.000 0.836 46 Q CB -0.196 28.542 28.738 0.000 0.000 0.896 46 Q HN 0.253 nan 8.270 nan 0.000 0.428 47 T N 1.255 115.837 114.554 0.047 0.000 2.684 47 T HA -0.222 4.128 4.350 -0.001 0.000 0.267 47 T C 1.782 176.546 174.700 0.107 0.000 1.036 47 T CA 1.601 63.749 62.100 0.080 0.000 1.148 47 T CB -0.200 68.685 68.868 0.028 0.000 0.863 47 T HN 0.307 nan 8.240 nan 0.000 0.436 48 Q N 0.522 120.347 119.800 0.042 0.000 2.046 48 Q HA 0.072 4.412 4.340 -0.001 0.000 0.200 48 Q C 2.750 178.761 176.000 0.018 0.000 0.975 48 Q CA 1.375 57.177 55.803 -0.001 0.000 0.836 48 Q CB -0.337 28.380 28.738 -0.035 0.000 0.896 48 Q HN 0.545 nan 8.270 nan 0.000 0.428 49 A N 0.705 123.555 122.820 0.049 0.000 1.902 49 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 49 A C 0.991 178.628 177.584 0.088 0.000 1.181 49 A CA 0.564 52.633 52.037 0.053 0.000 0.623 49 A CB -0.684 18.353 19.000 0.062 0.000 0.818 49 A HN 0.354 nan 8.150 nan 0.000 0.443 53 G N 0.555 109.292 108.800 -0.105 0.000 2.421 53 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.216 53 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.216 53 G C 1.386 176.249 174.900 -0.062 0.000 1.171 53 G CA 1.562 46.614 45.100 -0.081 0.000 0.775 53 G HN 0.376 nan 8.290 nan 0.000 0.543 54 L N 0.480 121.611 121.223 -0.154 0.000 2.046 54 L HA 0.027 4.367 4.340 -0.001 0.000 0.208 54 L C 2.603 179.525 176.870 0.087 0.000 1.077 54 L CA 1.828 56.637 54.840 -0.052 0.000 0.747 54 L CB -0.256 41.599 42.059 -0.339 0.000 0.896 54 L HN -0.017 nan 8.230 nan 0.000 0.432 55 K N -0.523 119.870 120.400 -0.011 0.000 2.097 55 K HA -0.063 4.257 4.320 -0.001 0.000 0.205 55 K C 2.214 178.810 176.600 -0.006 0.000 1.050 55 K CA 1.250 57.552 56.287 0.025 0.000 0.938 55 K CB -0.572 31.940 32.500 0.021 0.000 0.718 55 K HN 0.374 nan 8.250 nan 0.000 0.442 56 L N -0.140 121.010 121.223 -0.122 0.000 1.994 56 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 56 L C 2.454 179.298 176.870 -0.042 0.000 1.071 56 L CA 1.246 55.958 54.840 -0.214 0.000 0.745 56 L CB -0.389 41.508 42.059 -0.270 0.000 0.892 56 L HN 0.038 nan 8.230 nan 0.000 0.431 57 F N 0.600 120.483 119.950 -0.111 0.000 2.134 57 F HA -0.132 4.394 4.527 -0.001 0.000 0.299 57 F C 2.169 177.871 175.800 -0.163 0.000 1.097 57 F CA 1.595 59.528 58.000 -0.112 0.000 1.264 57 F CB -0.620 38.334 39.000 -0.077 0.000 1.001 57 F HN -0.009 nan 8.300 nan 0.000 0.479 58 G N -0.537 108.235 108.800 -0.048 0.000 2.422 58 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.218 58 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.218 58 G C 1.442 176.237 174.900 -0.176 0.000 1.146 58 G CA 0.995 46.037 45.100 -0.097 0.000 0.769 58 G HN 0.399 nan 8.290 nan 0.000 0.547 59 E N 0.061 120.206 120.200 -0.092 0.000 2.051 59 E HA -0.028 4.322 4.350 -0.001 0.000 0.192 59 E C 1.736 178.253 176.600 -0.138 0.000 0.991 59 E CA 0.072 56.443 56.400 -0.048 0.000 0.799 59 E CB -0.362 29.378 29.700 0.066 0.000 0.748 59 E HN 0.189 nan 8.360 nan 0.000 0.449 64 Q N 0.987 120.784 119.800 -0.006 0.000 2.302 64 Q HA 0.282 4.621 4.340 -0.001 0.000 0.332 64 Q C 0.671 176.788 176.000 0.195 0.000 0.913 64 Q CA -0.040 55.856 55.803 0.155 0.000 1.098 64 Q CB 0.954 29.872 28.738 0.300 0.000 1.236 64 Q HN 0.236 nan 8.270 nan 0.000 0.436 65 R N 0.801 121.338 120.500 0.063 0.000 2.091 65 R HA -0.116 4.223 4.340 -0.001 0.000 0.238 65 R C 1.020 177.401 176.300 0.134 0.000 1.136 65 R CA 1.243 57.373 56.100 0.050 0.000 0.959 65 R CB 0.465 30.772 30.300 0.012 0.000 0.856 65 R HN -0.047 nan 8.270 nan 0.000 0.437 66 K N -0.020 120.457 120.400 0.128 0.000 2.444 66 K HA -0.004 4.315 4.320 -0.001 0.000 0.193 66 K C 0.185 176.870 176.600 0.141 0.000 1.024 66 K CA 0.062 56.415 56.287 0.111 0.000 1.077 66 K CB -0.317 32.219 32.500 0.060 0.000 0.833 66 K HN 0.288 nan 8.250 nan 0.000 0.517 67 H N 2.363 121.504 119.070 0.119 0.000 3.001 67 H HA -0.005 4.550 4.556 -0.001 0.000 0.334 67 H C -1.676 173.663 175.328 0.018 0.000 1.034 67 H CA -1.175 54.913 56.048 0.066 0.000 1.420 67 H CB 1.325 31.147 29.762 0.100 0.000 1.405 67 H HN -0.169 nan 8.280 nan 0.000 0.593 68 P HA -0.144 nan 4.420 nan 0.000 0.216 68 P C 1.827 179.170 177.300 0.071 0.000 1.150 68 P CA 1.050 64.185 63.100 0.058 0.000 0.837 68 P CB 0.187 31.868 31.700 -0.032 0.000 0.786 69 L N -3.008 118.261 121.223 0.076 0.000 2.187 69 L HA -0.152 4.187 4.340 -0.001 0.000 0.213 69 L C 1.684 178.387 176.870 -0.279 0.000 1.100 69 L CA 1.366 56.050 54.840 -0.260 0.000 0.765 69 L CB -0.618 41.045 42.059 -0.659 0.000 0.904 69 L HN -0.023 nan 8.230 nan 0.000 0.437 70 F N -1.419 118.580 119.950 0.082 0.000 2.727 70 F HA 0.118 4.645 4.527 -0.001 0.000 0.302 70 F C 2.242 178.123 175.800 0.135 0.000 1.107 70 F CA -0.268 57.788 58.000 0.094 0.000 1.277 70 F CB -0.230 38.773 39.000 0.004 0.000 1.079 70 F HN -0.197 nan 8.300 nan 0.000 0.594 71 K N 0.941 121.506 120.400 0.276 0.000 2.009 71 K HA -0.174 4.145 4.320 -0.001 0.000 0.210 71 K C 1.686 178.393 176.600 0.179 0.000 1.049 71 K CA 1.840 58.242 56.287 0.192 0.000 0.929 71 K CB -0.078 32.500 32.500 0.129 0.000 0.714 71 K HN 0.253 nan 8.250 nan 0.000 0.440 72 E N -0.709 119.599 120.200 0.179 0.000 2.274 72 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 72 E C 1.456 178.211 176.600 0.258 0.000 0.996 72 E CA 0.466 56.971 56.400 0.174 0.000 0.840 72 E CB 0.013 29.795 29.700 0.137 0.000 0.772 72 E HN 0.235 nan 8.360 nan 0.000 0.491 73 F N 1.073 121.101 119.950 0.129 0.000 2.789 73 F HA -0.017 4.510 4.527 -0.001 0.000 0.300 73 F C 2.148 178.065 175.800 0.195 0.000 1.132 73 F CA 0.647 58.741 58.000 0.158 0.000 1.404 73 F CB -0.034 39.076 39.000 0.182 0.000 1.114 73 F HN -0.097 nan 8.300 nan 0.000 0.584 74 S N 0.266 116.050 115.700 0.140 0.000 2.368 74 S HA -0.107 4.362 4.470 -0.001 0.000 0.224 74 S C 2.411 177.035 174.600 0.040 0.000 1.029 74 S CA 0.789 59.028 58.200 0.065 0.000 0.988 74 S CB -1.168 62.084 63.200 0.087 0.000 0.838 74 S HN 0.304 nan 8.310 nan 0.000 0.462 75 A N 3.417 126.266 122.820 0.049 0.000 1.865 75 A HA 0.053 4.372 4.320 -0.001 0.000 0.217 75 A C 0.293 177.887 177.584 0.015 0.000 1.191 75 A CA 1.664 53.722 52.037 0.036 0.000 0.623 75 A CB -1.966 17.062 19.000 0.047 0.000 0.826 75 A HN 0.532 nan 8.150 nan 0.000 0.444 76 P HA -0.153 nan 4.420 nan 0.000 0.215 76 P C 1.420 178.680 177.300 -0.068 0.000 1.153 76 P CA 1.040 64.137 63.100 -0.005 0.000 0.853 76 P CB -0.164 31.566 31.700 0.050 0.000 0.788 77 F N 0.434 120.115 119.950 -0.448 0.000 2.186 77 F HA -0.084 4.443 4.527 -0.001 0.000 0.299 77 F C 2.275 178.032 175.800 -0.072 0.000 1.090 77 F CA 1.341 59.105 58.000 -0.393 0.000 1.307 77 F CB -0.304 38.283 39.000 -0.688 0.000 1.019 77 F HN -0.280 nan 8.300 nan 0.000 0.489 78 R N -0.154 120.317 120.500 -0.047 0.000 2.075 78 R HA -0.110 4.230 4.340 -0.001 0.000 0.232 78 R C 2.444 178.689 176.300 -0.093 0.000 1.126 78 R CA 1.176 57.226 56.100 -0.083 0.000 0.963 78 R CB -0.811 29.480 30.300 -0.014 0.000 0.858 78 R HN 0.353 nan 8.270 nan 0.000 0.435 79 A N 1.176 123.974 122.820 -0.037 0.000 1.933 79 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 79 A C 1.052 178.633 177.584 -0.004 0.000 1.175 79 A CA 0.699 52.729 52.037 -0.012 0.000 0.628 79 A CB -0.508 18.506 19.000 0.024 0.000 0.814 79 A HN 0.256 nan 8.150 nan 0.000 0.444 84 L N 2.047 123.082 121.223 -0.313 0.000 2.046 84 L HA -0.058 4.282 4.340 -0.001 0.000 0.208 84 L C 2.022 178.802 176.870 -0.151 0.000 1.077 84 L CA 1.477 56.153 54.840 -0.274 0.000 0.747 84 L CB -0.250 41.591 42.059 -0.364 0.000 0.896 84 L HN 0.104 nan 8.230 nan 0.000 0.432 85 K N 0.157 120.475 120.400 -0.136 0.000 2.147 85 K HA -0.182 4.137 4.320 -0.001 0.000 0.205 85 K C 1.995 178.556 176.600 -0.065 0.000 1.049 85 K CA 1.223 57.460 56.287 -0.083 0.000 0.936 85 K CB -0.029 32.427 32.500 -0.073 0.000 0.722 85 K HN 0.250 nan 8.250 nan 0.000 0.446 86 K N 0.578 120.935 120.400 -0.072 0.000 2.288 86 K HA -0.062 4.257 4.320 -0.001 0.000 0.201 86 K C 1.608 178.177 176.600 -0.051 0.000 1.048 86 K CA 0.719 56.974 56.287 -0.054 0.000 0.956 86 K CB 0.010 32.479 32.500 -0.051 0.000 0.746 86 K HN 0.195 nan 8.250 nan 0.000 0.461 87 Q N 0.000 119.761 119.800 -0.065 0.000 2.315 87 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 87 Q CA 0.000 55.767 55.803 -0.060 0.000 1.022 87 Q CB 0.000 28.690 28.738 -0.080 0.000 1.108 87 Q HN 0.000 nan 8.270 nan 0.000 0.481