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 3fju_1_B DATA FIRST_RESID 3 DATA SEQUENCE VRKcLSDTDc TNGEKcVQKN KIcSTIVEIQ RcEKEHFTIP cKSNNDcQVW DATA SEQUENCE AHEKIcNKGc cWDLL 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.100 176.094 0.009 0.000 1.182 3 V CA 0.000 62.307 62.300 0.011 0.000 1.235 3 V CB 0.000 31.831 31.823 0.013 0.000 1.184 4 R N 5.101 125.607 120.500 0.010 0.000 2.439 4 R HA 0.590 4.930 4.340 -0.000 0.000 0.310 4 R C -0.726 175.579 176.300 0.009 0.000 0.955 4 R CA -0.839 55.266 56.100 0.008 0.000 0.853 4 R CB 1.471 31.776 30.300 0.007 0.000 1.171 4 R HN 0.650 nan 8.270 nan 0.000 0.449 5 K N 2.841 123.245 120.400 0.007 0.000 2.168 5 K HA 0.326 4.646 4.320 -0.000 0.000 0.258 5 K C -0.138 176.464 176.600 0.004 0.000 1.010 5 K CA -0.302 55.988 56.287 0.005 0.000 0.929 5 K CB 1.127 33.629 32.500 0.003 0.000 0.998 5 K HN 0.827 nan 8.250 nan 0.000 0.479 6 c N -0.863 117.739 118.600 0.002 0.000 3.311 6 c HA 0.528 5.098 4.570 -0.000 0.000 0.325 6 c C 0.851 174.940 174.090 -0.002 0.000 1.352 6 c CA -0.977 55.353 56.329 0.001 0.000 1.308 6 c CB 0.187 42.699 42.510 0.003 0.000 1.619 6 c HN 0.802 nan 8.230 nan 0.000 0.469 7 L N 1.438 122.660 121.223 -0.002 0.000 2.717 7 L HA 0.346 4.686 4.340 -0.000 0.000 0.239 7 L C 1.032 177.900 176.870 -0.003 0.000 1.086 7 L CA 0.779 55.617 54.840 -0.004 0.000 0.897 7 L CB 0.294 42.350 42.059 -0.005 0.000 1.214 7 L HN 0.997 nan 8.230 nan 0.000 0.508 8 S N -2.800 112.899 115.700 -0.001 0.000 2.671 8 S HA 0.302 4.772 4.470 -0.000 0.000 0.277 8 S C -0.238 174.363 174.600 0.001 0.000 1.165 8 S CA -0.695 57.505 58.200 -0.000 0.000 0.822 8 S CB 1.599 64.798 63.200 -0.001 0.000 1.150 8 S HN -0.078 nan 8.310 nan 0.000 0.479 9 D N 1.606 122.007 120.400 0.002 0.000 2.263 9 D HA -0.034 4.606 4.640 -0.000 0.000 0.208 9 D C 1.973 178.275 176.300 0.003 0.000 0.971 9 D CA 2.026 56.028 54.000 0.003 0.000 0.867 9 D CB -0.609 40.193 40.800 0.003 0.000 0.929 9 D HN 0.823 nan 8.370 nan 0.000 0.492 10 T N -2.163 112.392 114.554 0.002 0.000 3.118 10 T HA -0.061 4.289 4.350 -0.000 0.000 0.260 10 T C 1.083 175.784 174.700 0.002 0.000 1.139 10 T CA 0.457 62.558 62.100 0.002 0.000 1.085 10 T CB 0.083 68.951 68.868 0.001 0.000 0.934 10 T HN -0.078 nan 8.240 nan 0.000 0.518 11 D N 0.515 120.916 120.400 0.002 0.000 2.349 11 D HA 0.161 4.801 4.640 -0.000 0.000 0.215 11 D C 0.652 176.954 176.300 0.003 0.000 1.016 11 D CA 0.022 54.023 54.000 0.002 0.000 0.870 11 D CB -0.122 40.679 40.800 0.001 0.000 0.917 11 D HN 0.466 nan 8.370 nan 0.000 0.524 12 c N 0.458 119.061 118.600 0.004 0.000 2.328 12 c HA 0.664 5.234 4.570 -0.000 0.000 0.378 12 c C 0.962 175.054 174.090 0.004 0.000 1.249 12 c CA -0.610 55.722 56.329 0.005 0.000 2.204 12 c CB 1.448 43.962 42.510 0.006 0.000 2.218 12 c HN 0.313 nan 8.230 nan 0.000 0.564 13 T N -1.617 112.940 114.554 0.005 0.000 2.888 13 T HA 0.467 4.817 4.350 -0.000 0.000 0.288 13 T C -0.224 174.479 174.700 0.005 0.000 1.063 13 T CA -0.467 61.636 62.100 0.004 0.000 1.010 13 T CB 0.929 69.799 68.868 0.004 0.000 1.214 13 T HN 0.680 nan 8.240 nan 0.000 0.533 14 N N 0.054 118.756 118.700 0.004 0.000 2.725 14 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 14 N C 1.106 176.619 175.510 0.005 0.000 1.103 14 N CA 1.533 54.586 53.050 0.004 0.000 0.707 14 N CB -1.648 36.842 38.487 0.005 0.000 1.043 14 N HN 1.810 nan 8.380 nan 0.000 0.553 15 G N -0.818 107.984 108.800 0.005 0.000 2.168 15 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.263 15 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.263 15 G C 0.051 174.955 174.900 0.006 0.000 0.977 15 G CA 0.919 46.022 45.100 0.005 0.000 0.659 15 G HN 0.636 nan 8.290 nan 0.000 0.533 16 E N 0.241 120.445 120.200 0.007 0.000 2.392 16 E HA 0.450 4.800 4.350 -0.000 0.000 0.259 16 E C 0.273 176.878 176.600 0.008 0.000 1.108 16 E CA -0.167 56.238 56.400 0.009 0.000 0.916 16 E CB 0.510 30.216 29.700 0.010 0.000 0.989 16 E HN 0.077 nan 8.360 nan 0.000 0.432 17 K N 0.636 121.042 120.400 0.010 0.000 2.208 17 K HA 0.276 4.596 4.320 -0.000 0.000 0.247 17 K C -0.716 175.891 176.600 0.011 0.000 0.953 17 K CA -0.747 55.545 56.287 0.009 0.000 0.837 17 K CB 1.737 34.242 32.500 0.009 0.000 1.131 17 K HN 0.495 nan 8.250 nan 0.000 0.431 18 c N 2.402 121.008 118.600 0.009 0.000 2.464 18 c HA 0.219 4.789 4.570 -0.000 0.000 0.370 18 c C 0.267 174.363 174.090 0.011 0.000 1.267 18 c CA -0.550 55.784 56.329 0.009 0.000 1.781 18 c CB -0.884 41.629 42.510 0.005 0.000 2.431 18 c HN 0.384 nan 8.230 nan 0.000 0.556 19 V N 9.387 129.310 119.914 0.016 0.000 2.439 19 V HA 0.064 4.184 4.120 -0.000 0.000 0.271 19 V C 1.191 177.290 176.094 0.008 0.000 1.040 19 V CA 0.322 62.634 62.300 0.020 0.000 1.002 19 V CB 1.064 32.908 31.823 0.035 0.000 1.000 19 V HN 0.875 nan 8.190 nan 0.000 0.477 20 Q N 3.404 123.205 119.800 0.002 0.000 2.172 20 Q HA -0.123 4.217 4.340 -0.000 0.000 0.200 20 Q C 2.016 177.998 176.000 -0.030 0.000 0.964 20 Q CA 1.105 56.901 55.803 -0.012 0.000 0.855 20 Q CB 0.012 28.744 28.738 -0.011 0.000 0.918 20 Q HN 0.699 nan 8.270 nan 0.000 0.444 21 K N 1.183 121.563 120.400 -0.033 0.000 2.057 21 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 21 K C 1.266 177.805 176.600 -0.102 0.000 1.049 21 K CA 1.603 57.838 56.287 -0.086 0.000 0.931 21 K CB 0.190 32.636 32.500 -0.089 0.000 0.714 21 K HN 0.226 nan 8.250 nan 0.000 0.440 22 N N -0.546 118.126 118.700 -0.046 0.000 2.171 22 N HA -0.007 4.733 4.740 -0.000 0.000 0.212 22 N C -0.820 174.684 175.510 -0.010 0.000 1.184 22 N CA -0.008 53.025 53.050 -0.029 0.000 0.888 22 N CB 0.708 39.205 38.487 0.017 0.000 1.038 22 N HN -0.112 nan 8.380 nan 0.000 0.517 23 K N 0.492 120.886 120.400 -0.010 0.000 3.150 23 K HA -0.164 4.156 4.320 -0.000 0.000 0.267 23 K C -0.248 176.355 176.600 0.005 0.000 1.028 23 K CA 0.728 57.013 56.287 -0.005 0.000 0.753 23 K CB -2.310 30.184 32.500 -0.011 0.000 1.288 23 K HN 0.791 nan 8.250 nan 0.000 0.473 24 I N -3.882 116.696 120.570 0.013 0.000 2.785 24 I HA 0.466 4.636 4.170 -0.000 0.000 0.302 24 I C 0.279 176.407 176.117 0.019 0.000 1.069 24 I CA -1.124 60.186 61.300 0.018 0.000 1.045 24 I CB 2.181 40.197 38.000 0.026 0.000 1.236 24 I HN -0.022 nan 8.210 nan 0.000 0.429 25 c N 2.939 121.549 118.600 0.016 0.000 2.536 25 c HA 0.706 5.276 4.570 -0.000 0.000 0.396 25 c C 0.590 174.692 174.090 0.020 0.000 1.279 25 c CA 0.135 56.474 56.329 0.016 0.000 2.148 25 c CB 0.281 42.798 42.510 0.012 0.000 2.584 25 c HN 0.808 nan 8.230 nan 0.000 0.579 26 S N 0.842 116.554 115.700 0.020 0.000 2.550 26 S HA 0.643 5.113 4.470 -0.000 0.000 0.270 26 S C -0.321 174.291 174.600 0.019 0.000 1.145 26 S CA -0.415 57.799 58.200 0.024 0.000 0.852 26 S CB 1.428 64.647 63.200 0.032 0.000 1.119 26 S HN 0.936 nan 8.310 nan 0.000 0.465 27 T N 1.781 116.346 114.554 0.019 0.000 2.900 27 T HA 0.345 4.695 4.350 -0.000 0.000 0.307 27 T C 1.774 176.483 174.700 0.015 0.000 1.065 27 T CA -0.375 61.734 62.100 0.015 0.000 1.105 27 T CB 0.048 68.925 68.868 0.014 0.000 0.979 27 T HN 0.545 nan 8.240 nan 0.000 0.544 28 I N 1.635 122.211 120.570 0.010 0.000 2.264 28 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 28 I C 2.637 178.758 176.117 0.007 0.000 1.111 28 I CA 1.004 62.309 61.300 0.008 0.000 1.382 28 I CB -0.439 37.563 38.000 0.004 0.000 1.060 28 I HN 0.543 nan 8.210 nan 0.000 0.418 29 V N 0.476 120.395 119.914 0.008 0.000 2.287 29 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 29 V C 2.511 178.613 176.094 0.013 0.000 1.053 29 V CA 1.811 64.115 62.300 0.007 0.000 1.027 29 V CB -0.566 31.262 31.823 0.009 0.000 0.646 29 V HN 0.409 nan 8.190 nan 0.000 0.447 30 E N -0.271 119.943 120.200 0.022 0.000 2.106 30 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 30 E C 2.168 178.790 176.600 0.036 0.000 0.984 30 E CA 1.131 57.552 56.400 0.035 0.000 0.806 30 E CB -0.218 29.505 29.700 0.039 0.000 0.750 30 E HN 0.581 nan 8.360 nan 0.000 0.458 31 I N 1.165 121.751 120.570 0.027 0.000 2.179 31 I HA -0.334 3.836 4.170 -0.000 0.000 0.242 31 I C 2.602 178.722 176.117 0.005 0.000 1.088 31 I CA 1.295 62.609 61.300 0.024 0.000 1.357 31 I CB -0.269 37.742 38.000 0.019 0.000 1.051 31 I HN 0.092 nan 8.210 nan 0.000 0.409 32 Q N 0.092 119.887 119.800 -0.007 0.000 2.061 32 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 32 Q C 2.375 178.347 176.000 -0.047 0.000 0.984 32 Q CA 1.728 57.512 55.803 -0.032 0.000 0.846 32 Q CB -0.251 28.471 28.738 -0.027 0.000 0.902 32 Q HN 0.386 nan 8.270 nan 0.000 0.421 33 R N -0.031 120.459 120.500 -0.016 0.000 2.073 33 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 33 R C 2.192 178.493 176.300 0.002 0.000 1.134 33 R CA 1.643 57.737 56.100 -0.010 0.000 0.952 33 R CB -0.321 29.998 30.300 0.032 0.000 0.850 33 R HN 0.322 nan 8.270 nan 0.000 0.433 34 c N 0.504 119.134 118.600 0.049 0.000 2.425 34 c HA -0.039 4.531 4.570 -0.000 0.000 0.277 34 c C 2.513 176.607 174.090 0.006 0.000 1.280 34 c CA 0.768 57.158 56.329 0.102 0.000 1.744 34 c CB -0.726 41.860 42.510 0.126 0.000 1.989 34 c HN 0.632 nan 8.230 nan 0.000 0.491 35 E N 0.761 120.916 120.200 -0.075 0.000 2.046 35 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 35 E C 2.003 178.301 176.600 -0.502 0.000 0.982 35 E CA 0.904 57.182 56.400 -0.204 0.000 0.800 35 E CB 0.087 29.701 29.700 -0.143 0.000 0.756 35 E HN 0.390 nan 8.360 nan 0.000 0.449 36 K N 0.751 120.926 120.400 -0.375 0.000 2.031 36 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 36 K C 1.987 178.323 176.600 -0.440 0.000 1.049 36 K CA 1.239 57.263 56.287 -0.440 0.000 0.939 36 K CB -0.190 32.171 32.500 -0.233 0.000 0.717 36 K HN 0.264 nan 8.250 nan 0.000 0.438 37 E N -0.536 119.457 120.200 -0.346 0.000 2.170 37 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 37 E C 0.884 177.091 176.600 -0.655 0.000 0.981 37 E CA 0.700 56.809 56.400 -0.486 0.000 0.830 37 E CB 0.196 29.562 29.700 -0.556 0.000 0.775 37 E HN 0.378 nan 8.360 nan 0.000 0.470 38 H N -1.648 117.358 119.070 -0.108 0.000 3.540 38 H HA 0.132 4.688 4.556 -0.000 0.000 0.259 38 H C -0.479 174.893 175.328 0.074 0.000 1.197 38 H CA -0.246 55.754 56.048 -0.079 0.000 1.136 38 H CB 0.423 30.056 29.762 -0.215 0.000 1.605 38 H HN 0.037 nan 8.280 nan 0.000 0.657 39 F N 1.671 121.616 119.950 -0.007 0.000 2.970 39 F HA -0.277 4.250 4.527 -0.000 0.000 0.251 39 F C 0.907 176.728 175.800 0.035 0.000 0.993 39 F CA 1.454 59.457 58.000 0.005 0.000 0.869 39 F CB -1.769 37.220 39.000 -0.018 0.000 0.762 39 F HN 0.168 nan 8.300 nan 0.000 0.817 40 T N -0.902 113.734 114.554 0.137 0.000 2.618 40 T HA 0.818 5.168 4.350 -0.000 0.000 0.293 40 T C -0.546 174.252 174.700 0.162 0.000 1.093 40 T CA -0.237 61.958 62.100 0.158 0.000 1.061 40 T CB 1.278 70.192 68.868 0.076 0.000 1.498 40 T HN 0.347 nan 8.240 nan 0.000 0.494 41 I N -0.164 120.537 120.570 0.218 0.000 2.797 41 I HA 0.790 4.960 4.170 -0.000 0.000 0.307 41 I C -2.881 173.338 176.117 0.171 0.000 1.033 41 I CA -3.079 58.336 61.300 0.192 0.000 1.071 41 I CB 2.084 40.222 38.000 0.229 0.000 1.255 41 I HN 0.333 nan 8.210 nan 0.000 0.445 42 P HA 0.289 nan 4.420 nan 0.000 0.274 42 P C -1.011 176.356 177.300 0.112 0.000 1.246 42 P CA -0.322 62.846 63.100 0.112 0.000 0.795 42 P CB 0.663 32.411 31.700 0.080 0.000 1.006 43 c N -0.922 117.732 118.600 0.090 0.000 3.311 43 c HA 0.541 5.111 4.570 -0.000 0.000 0.325 43 c C 0.630 174.747 174.090 0.046 0.000 1.352 43 c CA -0.665 55.710 56.329 0.076 0.000 1.308 43 c CB 1.769 44.334 42.510 0.092 0.000 1.619 43 c HN 0.402 nan 8.230 nan 0.000 0.469 44 K N 0.776 121.197 120.400 0.035 0.000 2.350 44 K HA 0.285 4.605 4.320 -0.000 0.000 0.196 44 K C 0.793 177.399 176.600 0.009 0.000 1.084 44 K CA 1.184 57.482 56.287 0.019 0.000 0.967 44 K CB 0.405 32.915 32.500 0.017 0.000 0.950 44 K HN 1.007 nan 8.250 nan 0.000 0.512 45 S N -0.600 115.110 115.700 0.017 0.000 2.656 45 S HA 0.329 4.799 4.470 -0.000 0.000 0.273 45 S C 0.369 174.983 174.600 0.024 0.000 1.168 45 S CA -0.723 57.483 58.200 0.010 0.000 0.817 45 S CB 1.095 64.300 63.200 0.008 0.000 1.146 45 S HN -0.157 nan 8.310 nan 0.000 0.475 46 N N 1.452 120.162 118.700 0.017 0.000 2.192 46 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 46 N C 1.368 176.911 175.510 0.056 0.000 1.013 46 N CA 1.683 54.753 53.050 0.034 0.000 0.863 46 N CB -1.052 37.447 38.487 0.021 0.000 0.990 46 N HN 0.747 nan 8.380 nan 0.000 0.430 47 N N 1.024 119.749 118.700 0.043 0.000 2.205 47 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 47 N C 0.269 175.815 175.510 0.059 0.000 1.015 47 N CA 1.023 54.100 53.050 0.044 0.000 0.862 47 N CB -0.066 38.438 38.487 0.028 0.000 0.986 47 N HN 0.163 nan 8.380 nan 0.000 0.429 48 D N -1.171 119.270 120.400 0.068 0.000 2.363 48 D HA 0.031 4.671 4.640 -0.000 0.000 0.226 48 D C 0.310 176.698 176.300 0.147 0.000 1.020 48 D CA 0.354 54.404 54.000 0.083 0.000 0.892 48 D CB -0.170 40.675 40.800 0.074 0.000 0.900 48 D HN 0.368 nan 8.370 nan 0.000 0.531 49 c N 0.671 119.381 118.600 0.183 0.000 2.994 49 c HA 0.093 4.663 4.570 -0.000 0.000 0.284 49 c C 2.123 176.439 174.090 0.375 0.000 1.404 49 c CA -0.580 55.956 56.329 0.344 0.000 1.775 49 c CB -0.716 41.952 42.510 0.263 0.000 2.458 49 c HN 0.375 nan 8.230 nan 0.000 0.593 50 Q N 1.151 121.069 119.800 0.196 0.000 2.472 50 Q HA -0.036 4.304 4.340 -0.000 0.000 0.208 50 Q C 1.588 177.641 176.000 0.088 0.000 0.958 50 Q CA 1.307 57.194 55.803 0.140 0.000 0.932 50 Q CB -0.261 28.517 28.738 0.068 0.000 1.007 50 Q HN 0.564 nan 8.270 nan 0.000 0.508 51 V N -3.245 116.657 119.914 -0.020 0.000 2.913 51 V HA 0.034 4.154 4.120 -0.000 0.000 0.260 51 V C 0.733 176.663 176.094 -0.273 0.000 1.098 51 V CA 0.121 62.265 62.300 -0.260 0.000 1.121 51 V CB -0.842 30.666 31.823 -0.525 0.000 0.714 51 V HN 0.301 nan 8.190 nan 0.000 0.487 52 W N 0.031 121.347 121.300 0.026 0.000 2.338 52 W HA 0.660 5.320 4.660 -0.000 0.000 0.307 52 W C 1.338 177.854 176.519 -0.005 0.000 1.167 52 W CA -0.340 57.024 57.345 0.032 0.000 1.208 52 W CB 1.437 30.938 29.460 0.069 0.000 1.228 52 W HN 0.205 nan 8.180 nan 0.000 0.499 53 A N 2.883 125.775 122.820 0.120 0.000 1.940 53 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 53 A C 0.815 178.319 177.584 -0.133 0.000 1.176 53 A CA 1.216 53.217 52.037 -0.059 0.000 0.631 53 A CB -0.674 18.215 19.000 -0.186 0.000 0.814 53 A HN 0.560 nan 8.150 nan 0.000 0.446 54 H N 0.742 119.912 119.070 0.167 0.000 2.846 54 H HA 0.180 4.736 4.556 -0.000 0.000 0.278 54 H C 0.047 175.439 175.328 0.107 0.000 1.117 54 H CA -0.383 55.729 56.048 0.108 0.000 1.406 54 H CB 0.119 29.928 29.762 0.079 0.000 1.445 54 H HN 0.595 nan 8.280 nan 0.000 0.469 55 E N 3.907 124.200 120.200 0.156 0.000 2.820 55 E HA -0.100 4.250 4.350 -0.000 0.000 0.251 55 E C -0.498 176.148 176.600 0.077 0.000 0.944 55 E CA 0.639 57.108 56.400 0.115 0.000 0.955 55 E CB 0.395 30.142 29.700 0.079 0.000 0.904 55 E HN 0.509 nan 8.360 nan 0.000 0.513 56 K N 3.939 124.381 120.400 0.071 0.000 2.258 56 K HA 0.556 4.876 4.320 -0.000 0.000 0.236 56 K C 0.003 176.627 176.600 0.041 0.000 1.008 56 K CA -0.907 55.374 56.287 -0.010 0.000 0.869 56 K CB 1.263 33.654 32.500 -0.181 0.000 1.171 56 K HN 0.516 nan 8.250 nan 0.000 0.447 57 I N -2.769 117.820 120.570 0.032 0.000 2.892 57 I HA 0.439 4.609 4.170 -0.000 0.000 0.306 57 I C -0.765 175.361 176.117 0.016 0.000 1.078 57 I CA -1.055 60.258 61.300 0.022 0.000 1.032 57 I CB 1.897 39.891 38.000 -0.011 0.000 1.229 57 I HN 0.483 nan 8.210 nan 0.000 0.435 58 c N 3.968 122.561 118.600 -0.012 0.000 2.303 58 c HA 0.550 5.120 4.570 -0.000 0.000 0.341 58 c C -0.206 173.787 174.090 -0.163 0.000 1.244 58 c CA 0.096 56.403 56.329 -0.037 0.000 1.765 58 c CB -1.127 41.379 42.510 -0.007 0.000 2.379 58 c HN 0.818 nan 8.230 nan 0.000 0.530 59 N N 3.283 121.793 118.700 -0.316 0.000 2.410 59 N HA 0.335 5.075 4.740 -0.000 0.000 0.287 59 N C -0.573 174.581 175.510 -0.593 0.000 1.044 59 N CA -0.361 52.313 53.050 -0.626 0.000 0.881 59 N CB 0.647 38.414 38.487 -1.199 0.000 1.405 59 N HN 0.657 nan 8.380 nan 0.000 0.490 60 K N 2.675 122.864 120.400 -0.351 0.000 3.077 60 K HA -0.217 4.103 4.320 -0.000 0.000 0.264 60 K C 0.599 177.175 176.600 -0.040 0.000 1.008 60 K CA 0.824 57.004 56.287 -0.179 0.000 0.740 60 K CB -1.681 30.710 32.500 -0.182 0.000 1.273 60 K HN 1.044 nan 8.250 nan 0.000 0.477 61 G N -1.778 107.001 108.800 -0.036 0.000 2.179 61 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.260 61 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.260 61 G C 0.224 175.176 174.900 0.086 0.000 0.977 61 G CA 0.288 45.406 45.100 0.031 0.000 0.641 61 G HN 0.461 nan 8.290 nan 0.000 0.533 62 c N -0.240 118.435 118.600 0.126 0.000 2.889 62 c HA 0.652 5.222 4.570 -0.000 0.000 0.307 62 c C 0.940 175.181 174.090 0.252 0.000 1.251 62 c CA -0.757 55.700 56.329 0.214 0.000 1.593 62 c CB 1.475 44.163 42.510 0.297 0.000 2.104 62 c HN 0.567 nan 8.230 nan 0.000 0.476 63 c N 2.644 121.366 118.600 0.203 0.000 2.492 63 c HA 0.227 4.797 4.570 -0.000 0.000 0.362 63 c C -0.138 174.005 174.090 0.088 0.000 1.207 63 c CA -0.233 56.174 56.329 0.129 0.000 1.626 63 c CB -2.106 40.465 42.510 0.102 0.000 2.239 63 c HN 0.727 nan 8.230 nan 0.000 0.547 64 W N 2.360 123.545 121.300 -0.192 0.000 2.448 64 W HA 0.359 5.019 4.660 0.000 0.000 0.339 64 W C 0.490 176.881 176.519 -0.213 0.000 1.124 64 W CA -0.424 56.795 57.345 -0.210 0.000 1.262 64 W CB 0.400 29.748 29.460 -0.187 0.000 1.251 64 W HN 0.528 nan 8.180 nan 0.000 0.597 65 D N 1.202 121.583 120.400 -0.031 0.000 2.358 65 D HA 0.134 4.774 4.640 -0.000 0.000 0.244 65 D C -0.162 176.178 176.300 0.067 0.000 1.163 65 D CA -0.128 53.846 54.000 -0.043 0.000 0.945 65 D CB 0.922 41.658 40.800 -0.106 0.000 1.152 65 D HN -0.128 nan 8.370 nan 0.000 0.451 66 L N 2.011 123.256 121.223 0.036 0.000 2.319 66 L HA 0.279 4.619 4.340 -0.000 0.000 0.280 66 L C 0.602 177.492 176.870 0.034 0.000 1.099 66 L CA 0.091 54.962 54.840 0.052 0.000 0.828 66 L CB 0.106 42.185 42.059 0.033 0.000 1.150 66 L HN 0.188 nan 8.230 nan 0.000 0.442 67 L N 0.000 121.256 121.223 0.054 0.000 0.000 67 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 67 L CA 0.000 54.859 54.840 0.032 0.000 0.000 67 L CB 0.000 42.095 42.059 0.059 0.000 0.000 67 L HN 0.000 nan 8.230 nan 0.000 0.000