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 3crn_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKRILIVDDD TAILDSTKQI LEFEGYEVEI AATAGEGLAK IENEFFNLAL DATA SEQUENCE FXIKLPDXEG TELLEKAHKL RPGXKKIXVT GYASLENSVF SLNAGADAYI DATA SEQUENCE XKPVNPRDLL EKIKEKLDEQ EKEGHHHHH 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.966 176.870 0.159 0.000 1.165 1 L CA 0.000 54.889 54.840 0.082 0.000 0.813 1 L CB 0.000 42.098 42.059 0.065 0.000 0.961 2 K N 2.271 122.798 120.400 0.211 0.000 2.326 2 K HA 0.432 4.757 4.320 0.009 0.000 0.275 2 K C -0.536 176.247 176.600 0.306 0.000 1.018 2 K CA -0.257 56.209 56.287 0.298 0.000 0.962 2 K CB 0.810 33.555 32.500 0.408 0.000 0.953 2 K HN 0.485 nan 8.250 nan 0.000 0.475 3 R N 2.198 122.835 120.500 0.229 0.000 2.599 3 R HA 0.525 4.870 4.340 0.009 0.000 0.295 3 R C -0.293 176.120 176.300 0.188 0.000 0.963 3 R CA -0.886 55.339 56.100 0.209 0.000 0.883 3 R CB 1.325 31.715 30.300 0.150 0.000 1.171 3 R HN 0.367 nan 8.270 nan 0.000 0.450 4 I N 3.784 124.461 120.570 0.179 0.000 2.498 4 I HA 0.315 4.490 4.170 0.009 0.000 0.290 4 I C -0.667 175.395 176.117 -0.092 0.000 1.032 4 I CA -1.017 60.271 61.300 -0.020 0.000 1.073 4 I CB 1.714 39.615 38.000 -0.164 0.000 1.251 4 I HN 0.434 nan 8.210 nan 0.000 0.426 5 L N 7.650 128.608 121.223 -0.442 0.000 2.307 5 L HA 0.631 4.977 4.340 0.009 0.000 0.284 5 L C -0.786 175.876 176.870 -0.347 0.000 1.023 5 L CA -0.044 54.401 54.840 -0.658 0.000 0.810 5 L CB 1.130 42.438 42.059 -1.252 0.000 1.231 5 L HN 0.389 nan 8.230 nan 0.000 0.423 6 I N 5.668 126.113 120.570 -0.208 0.000 2.378 6 I HA 0.462 4.638 4.170 0.009 0.000 0.291 6 I C -0.904 175.182 176.117 -0.052 0.000 0.992 6 I CA -0.876 60.354 61.300 -0.116 0.000 1.154 6 I CB 1.815 39.771 38.000 -0.074 0.000 1.315 6 I HN 0.239 nan 8.210 nan 0.000 0.448 7 V N 4.824 124.751 119.914 0.022 0.000 2.376 7 V HA 0.553 4.678 4.120 0.009 0.000 0.287 7 V C -0.750 175.371 176.094 0.046 0.000 1.015 7 V CA -0.309 62.026 62.300 0.058 0.000 0.834 7 V CB 1.519 33.425 31.823 0.138 0.000 1.001 7 V HN 0.724 nan 8.190 nan 0.000 0.428 8 D N 2.901 123.309 120.400 0.013 0.000 2.812 8 D HA 0.123 4.768 4.640 0.009 0.000 0.210 8 D C 0.078 176.379 176.300 0.002 0.000 1.260 8 D CA -0.295 53.711 54.000 0.010 0.000 0.817 8 D CB 2.437 43.242 40.800 0.009 0.000 1.694 8 D HN 0.612 nan 8.370 nan 0.000 0.530 9 D N 1.048 121.448 120.400 0.000 0.000 2.363 9 D HA -0.111 4.535 4.640 0.009 0.000 0.220 9 D C 0.236 176.538 176.300 0.004 0.000 0.994 9 D CA 0.010 54.008 54.000 -0.003 0.000 0.890 9 D CB 0.277 41.070 40.800 -0.011 0.000 0.906 9 D HN 0.210 nan 8.370 nan 0.000 0.530 10 D N 1.194 121.600 120.400 0.010 0.000 2.402 10 D HA 0.021 4.666 4.640 0.009 0.000 0.235 10 D C 0.779 177.083 176.300 0.007 0.000 1.226 10 D CA 0.025 54.032 54.000 0.012 0.000 0.918 10 D CB 1.124 41.936 40.800 0.019 0.000 1.043 10 D HN -0.184 nan 8.370 nan 0.000 0.506 11 T N 2.301 116.858 114.554 0.005 0.000 2.881 11 T HA -0.104 4.251 4.350 0.009 0.000 0.270 11 T C 1.684 176.387 174.700 0.004 0.000 1.068 11 T CA 1.505 63.608 62.100 0.004 0.000 1.131 11 T CB 0.144 69.015 68.868 0.004 0.000 0.871 11 T HN 0.529 nan 8.240 nan 0.000 0.479 12 A N 1.263 124.085 122.820 0.004 0.000 1.930 12 A HA 0.029 4.355 4.320 0.009 0.000 0.217 12 A C 2.164 179.748 177.584 0.001 0.000 1.175 12 A CA 0.917 52.955 52.037 0.002 0.000 0.627 12 A CB -0.476 18.524 19.000 0.002 0.000 0.815 12 A HN 0.476 nan 8.150 nan 0.000 0.443 13 I N 0.094 120.664 120.570 0.001 0.000 2.179 13 I HA -0.224 3.952 4.170 0.009 0.000 0.242 13 I C 2.501 178.616 176.117 -0.002 0.000 1.088 13 I CA 1.176 62.475 61.300 -0.002 0.000 1.357 13 I CB -1.318 36.681 38.000 -0.002 0.000 1.051 13 I HN 0.308 nan 8.210 nan 0.000 0.409 14 L N 0.309 121.532 121.223 -0.001 0.000 1.989 14 L HA -0.286 4.059 4.340 0.009 0.000 0.211 14 L C 2.352 179.225 176.870 0.005 0.000 1.071 14 L CA 2.041 56.881 54.840 -0.000 0.000 0.749 14 L CB -0.692 41.368 42.059 0.001 0.000 0.890 14 L HN 0.232 nan 8.230 nan 0.000 0.431 15 D N -0.417 119.987 120.400 0.007 0.000 2.117 15 D HA -0.168 4.477 4.640 0.009 0.000 0.197 15 D C 2.284 178.591 176.300 0.011 0.000 0.987 15 D CA 1.487 55.493 54.000 0.011 0.000 0.829 15 D CB 0.106 40.911 40.800 0.008 0.000 0.961 15 D HN 0.315 nan 8.370 nan 0.000 0.460 16 S N -1.442 114.261 115.700 0.005 0.000 2.368 16 S HA -0.157 4.318 4.470 0.009 0.000 0.225 16 S C 2.086 176.692 174.600 0.010 0.000 1.030 16 S CA 1.635 59.836 58.200 0.002 0.000 0.999 16 S CB -0.948 62.250 63.200 -0.003 0.000 0.844 16 S HN 0.207 nan 8.310 nan 0.000 0.459 17 T N 2.197 116.757 114.554 0.009 0.000 2.777 17 T HA -0.003 4.353 4.350 0.009 0.000 0.266 17 T C 1.759 176.478 174.700 0.031 0.000 1.040 17 T CA 1.476 63.584 62.100 0.013 0.000 1.141 17 T CB -0.312 68.552 68.868 -0.006 0.000 0.868 17 T HN 0.576 nan 8.240 nan 0.000 0.444 18 K N 1.100 121.518 120.400 0.030 0.000 2.032 18 K HA -0.194 4.131 4.320 0.009 0.000 0.209 18 K C 2.389 179.033 176.600 0.074 0.000 1.048 18 K CA 1.481 57.798 56.287 0.050 0.000 0.927 18 K CB -0.105 32.421 32.500 0.042 0.000 0.712 18 K HN 0.404 nan 8.250 nan 0.000 0.441 19 Q N 0.226 120.061 119.800 0.057 0.000 2.084 19 Q HA -0.158 4.187 4.340 0.009 0.000 0.202 19 Q C 2.273 178.333 176.000 0.099 0.000 0.978 19 Q CA 1.653 57.496 55.803 0.066 0.000 0.844 19 Q CB -0.180 28.573 28.738 0.026 0.000 0.898 19 Q HN 0.411 nan 8.270 nan 0.000 0.426 20 I N 0.725 121.345 120.570 0.084 0.000 2.179 20 I HA -0.293 3.883 4.170 0.009 0.000 0.242 20 I C 2.216 178.453 176.117 0.201 0.000 1.088 20 I CA 1.144 62.516 61.300 0.121 0.000 1.357 20 I CB -0.203 37.844 38.000 0.079 0.000 1.051 20 I HN 0.181 nan 8.210 nan 0.000 0.409 21 L N 0.047 121.379 121.223 0.182 0.000 2.093 21 L HA -0.176 4.169 4.340 0.009 0.000 0.208 21 L C 2.467 179.513 176.870 0.294 0.000 1.085 21 L CA 1.335 56.343 54.840 0.280 0.000 0.755 21 L CB -0.596 41.580 42.059 0.195 0.000 0.904 21 L HN 0.266 nan 8.230 nan 0.000 0.435 22 E N -0.256 120.071 120.200 0.212 0.000 2.077 22 E HA -0.244 4.111 4.350 0.009 0.000 0.193 22 E C 2.036 178.732 176.600 0.160 0.000 0.989 22 E CA 1.117 57.619 56.400 0.170 0.000 0.800 22 E CB -0.147 29.638 29.700 0.142 0.000 0.746 22 E HN 0.312 nan 8.360 nan 0.000 0.452 23 F N 2.197 122.171 119.950 0.040 0.000 2.202 23 F HA -0.173 4.359 4.527 0.009 0.000 0.301 23 F C 1.925 177.719 175.800 -0.010 0.000 1.082 23 F CA 1.230 59.239 58.000 0.015 0.000 1.313 23 F CB 0.221 39.233 39.000 0.020 0.000 1.024 23 F HN -0.100 nan 8.300 nan 0.000 0.495 24 E N -0.361 119.852 120.200 0.021 0.000 2.481 24 E HA 0.137 4.493 4.350 0.009 0.000 0.195 24 E C 1.887 178.283 176.600 -0.341 0.000 1.047 24 E CA 0.803 57.115 56.400 -0.146 0.000 0.867 24 E CB -0.247 29.456 29.700 0.005 0.000 0.858 24 E HN 0.485 nan 8.360 nan 0.000 0.513 25 G N 0.783 109.434 108.800 -0.249 0.000 2.163 25 G HA2 -0.241 3.724 3.960 0.009 0.000 0.213 25 G HA3 -0.241 3.724 3.960 0.009 0.000 0.213 25 G C -0.188 174.570 174.900 -0.236 0.000 0.991 25 G CA -0.315 44.631 45.100 -0.256 0.000 0.653 25 G HN 0.143 nan 8.290 nan 0.000 0.518 26 Y N 1.625 121.942 120.300 0.028 0.000 2.336 26 Y HA 0.495 5.050 4.550 0.009 0.000 0.331 26 Y C 1.109 177.044 175.900 0.057 0.000 1.211 26 Y CA -0.498 57.629 58.100 0.046 0.000 1.346 26 Y CB 0.574 39.062 38.460 0.048 0.000 1.271 26 Y HN 0.205 nan 8.280 nan 0.000 0.538 27 E N 1.728 122.077 120.200 0.248 0.000 2.283 27 E HA 0.466 4.821 4.350 0.009 0.000 0.278 27 E C -1.160 175.560 176.600 0.201 0.000 1.027 27 E CA -0.514 55.995 56.400 0.181 0.000 0.843 27 E CB 1.502 31.290 29.700 0.147 0.000 1.062 27 E HN 0.257 nan 8.360 nan 0.000 0.401 28 V N 3.211 123.226 119.914 0.168 0.000 2.709 28 V HA 0.274 4.399 4.120 0.009 0.000 0.308 28 V C -0.278 175.908 176.094 0.154 0.000 1.062 28 V CA -0.859 61.530 62.300 0.149 0.000 0.901 28 V CB 2.013 33.899 31.823 0.106 0.000 1.003 28 V HN 0.595 nan 8.190 nan 0.000 0.425 29 E N 4.033 124.335 120.200 0.170 0.000 2.277 29 E HA 0.684 5.040 4.350 0.009 0.000 0.266 29 E C -0.885 175.726 176.600 0.017 0.000 0.901 29 E CA -0.558 55.928 56.400 0.142 0.000 0.782 29 E CB 3.217 33.103 29.700 0.310 0.000 1.228 29 E HN 0.746 nan 8.360 nan 0.000 0.424 30 I N -2.405 118.177 120.570 0.020 0.000 2.892 30 I HA 0.910 5.085 4.170 0.009 0.000 0.306 30 I C -0.940 175.172 176.117 -0.008 0.000 1.078 30 I CA -1.129 60.164 61.300 -0.012 0.000 1.032 30 I CB 2.358 40.360 38.000 0.003 0.000 1.229 30 I HN 0.448 nan 8.210 nan 0.000 0.435 31 A N 2.885 125.695 122.820 -0.018 0.000 2.488 31 A HA 0.831 5.156 4.320 0.009 0.000 0.298 31 A C -0.126 177.452 177.584 -0.009 0.000 1.044 31 A CA -0.173 51.858 52.037 -0.010 0.000 0.693 31 A CB 1.780 20.769 19.000 -0.019 0.000 1.272 31 A HN 1.132 nan 8.150 nan 0.000 0.402 32 A N 1.002 123.818 122.820 -0.008 0.000 2.390 32 A HA 0.561 4.887 4.320 0.009 0.000 0.232 32 A C 0.819 178.392 177.584 -0.017 0.000 1.233 32 A CA 1.208 53.239 52.037 -0.009 0.000 0.907 32 A CB -0.219 18.778 19.000 -0.005 0.000 0.967 32 A HN 1.854 nan 8.150 nan 0.000 0.512 33 T N -5.876 108.664 114.554 -0.024 0.000 2.843 33 T HA 0.620 4.975 4.350 0.009 0.000 0.302 33 T C 0.918 175.584 174.700 -0.056 0.000 1.232 33 T CA 0.076 62.153 62.100 -0.038 0.000 1.009 33 T CB 1.313 70.161 68.868 -0.034 0.000 1.254 33 T HN 0.531 nan 8.240 nan 0.000 0.504 34 A N 1.150 123.921 122.820 -0.082 0.000 1.902 34 A HA 0.208 4.533 4.320 0.009 0.000 0.217 34 A C 2.353 179.880 177.584 -0.094 0.000 1.181 34 A CA 2.225 54.187 52.037 -0.124 0.000 0.623 34 A CB -1.675 17.238 19.000 -0.145 0.000 0.818 34 A HN 1.293 nan 8.150 nan 0.000 0.443 35 G N -0.569 108.193 108.800 -0.064 0.000 2.446 35 G HA2 -0.298 3.667 3.960 0.009 0.000 0.217 35 G HA3 -0.298 3.667 3.960 0.009 0.000 0.217 35 G C 1.490 176.375 174.900 -0.025 0.000 1.168 35 G CA 1.153 46.228 45.100 -0.042 0.000 0.771 35 G HN 0.674 nan 8.290 nan 0.000 0.551 36 E N 0.304 120.492 120.200 -0.021 0.000 2.118 36 E HA -0.063 4.292 4.350 0.009 0.000 0.195 36 E C 2.631 179.230 176.600 -0.001 0.000 0.992 36 E CA 1.053 57.450 56.400 -0.004 0.000 0.804 36 E CB -0.511 29.187 29.700 -0.003 0.000 0.741 36 E HN 0.340 nan 8.360 nan 0.000 0.458 37 G N 1.183 109.969 108.800 -0.024 0.000 2.421 37 G HA2 -0.239 3.726 3.960 0.009 0.000 0.216 37 G HA3 -0.239 3.726 3.960 0.009 0.000 0.216 37 G C 1.578 176.477 174.900 -0.001 0.000 1.171 37 G CA 0.715 45.801 45.100 -0.023 0.000 0.775 37 G HN 0.208 nan 8.290 nan 0.000 0.543 38 L N 0.682 121.891 121.223 -0.023 0.000 2.093 38 L HA -0.019 4.327 4.340 0.009 0.000 0.208 38 L C 3.414 180.306 176.870 0.037 0.000 1.085 38 L CA 0.907 55.748 54.840 0.001 0.000 0.755 38 L CB -0.369 41.675 42.059 -0.026 0.000 0.904 38 L HN 0.306 nan 8.230 nan 0.000 0.435 39 A N 0.151 122.990 122.820 0.031 0.000 1.902 39 A HA -0.223 4.102 4.320 0.009 0.000 0.217 39 A C 2.333 179.968 177.584 0.085 0.000 1.181 39 A CA 1.688 53.753 52.037 0.047 0.000 0.623 39 A CB -0.334 18.687 19.000 0.034 0.000 0.818 39 A HN 0.319 nan 8.150 nan 0.000 0.443 40 K N -0.595 119.871 120.400 0.110 0.000 2.097 40 K HA -0.006 4.319 4.320 0.009 0.000 0.205 40 K C 1.808 178.603 176.600 0.325 0.000 1.050 40 K CA 1.354 57.768 56.287 0.211 0.000 0.938 40 K CB -0.331 32.302 32.500 0.221 0.000 0.718 40 K HN 0.537 nan 8.250 nan 0.000 0.442 41 I N 1.417 122.134 120.570 0.245 0.000 2.226 41 I HA -0.241 3.934 4.170 0.009 0.000 0.245 41 I C 2.202 178.426 176.117 0.178 0.000 1.100 41 I CA 1.256 62.716 61.300 0.267 0.000 1.374 41 I CB -0.197 37.905 38.000 0.171 0.000 1.057 41 I HN 0.194 nan 8.210 nan 0.000 0.413 42 E N 0.672 120.944 120.200 0.120 0.000 2.204 42 E HA -0.171 4.184 4.350 0.009 0.000 0.195 42 E C 1.154 177.798 176.600 0.074 0.000 0.990 42 E CA 0.896 57.344 56.400 0.081 0.000 0.821 42 E CB -0.056 29.679 29.700 0.057 0.000 0.750 42 E HN 0.532 nan 8.360 nan 0.000 0.477 43 N N 0.527 119.280 118.700 0.088 0.000 2.184 43 N HA 0.027 4.772 4.740 0.009 0.000 0.206 43 N C -0.283 175.248 175.510 0.035 0.000 1.151 43 N CA 0.294 53.379 53.050 0.059 0.000 0.878 43 N CB 0.896 39.418 38.487 0.058 0.000 1.014 43 N HN 0.322 nan 8.380 nan 0.000 0.512 44 E N -0.693 119.517 120.200 0.017 0.000 2.412 44 E HA 0.204 4.560 4.350 0.009 0.000 0.279 44 E C -1.402 175.040 176.600 -0.264 0.000 0.984 44 E CA -0.889 55.436 56.400 -0.124 0.000 0.788 44 E CB 1.208 30.780 29.700 -0.213 0.000 1.277 44 E HN -0.135 nan 8.360 nan 0.000 0.455 45 F N 2.050 121.752 119.950 -0.414 0.000 2.456 45 F HA 0.533 5.066 4.527 0.010 0.000 0.358 45 F C -1.445 173.970 175.800 -0.642 0.000 1.095 45 F CA -0.206 57.591 58.000 -0.339 0.000 1.216 45 F CB 0.400 39.282 39.000 -0.196 0.000 1.125 45 F HN 0.407 nan 8.300 nan 0.000 0.549 46 F N 4.610 124.004 119.950 -0.927 0.000 2.556 46 F HA 0.341 4.874 4.527 0.010 0.000 0.314 46 F C 0.754 175.919 175.800 -1.059 0.000 1.106 46 F CA -0.833 56.700 58.000 -0.779 0.000 0.911 46 F CB 1.714 40.508 39.000 -0.344 0.000 1.190 46 F HN 0.410 nan 8.300 nan 0.000 0.448 47 N N 1.290 119.679 118.700 -0.518 0.000 2.244 47 N HA 0.062 4.807 4.740 0.009 0.000 0.183 47 N C -0.602 174.824 175.510 -0.140 0.000 1.016 47 N CA 0.913 53.818 53.050 -0.241 0.000 0.866 47 N CB 0.441 38.925 38.487 -0.005 0.000 0.980 47 N HN 0.471 nan 8.380 nan 0.000 0.430 48 L N -1.244 119.898 121.223 -0.134 0.000 2.556 48 L HA 0.678 5.023 4.340 0.009 0.000 0.257 48 L C -2.053 174.658 176.870 -0.264 0.000 0.955 48 L CA -0.849 53.883 54.840 -0.180 0.000 0.850 48 L CB 1.635 43.586 42.059 -0.180 0.000 1.398 48 L HN -0.096 nan 8.230 nan 0.000 0.412 49 A N 4.349 126.934 122.820 -0.393 0.000 2.414 49 A HA 0.815 5.140 4.320 0.009 0.000 0.306 49 A C -1.661 175.501 177.584 -0.704 0.000 1.054 49 A CA -0.570 51.112 52.037 -0.591 0.000 0.724 49 A CB 1.599 20.129 19.000 -0.783 0.000 1.267 49 A HN 0.632 nan 8.150 nan 0.000 0.418 50 L N 2.408 123.316 121.223 -0.525 0.000 2.287 50 L HA 0.593 4.938 4.340 0.009 0.000 0.287 50 L C -1.029 175.712 176.870 -0.215 0.000 1.022 50 L CA -0.338 54.282 54.840 -0.367 0.000 0.814 50 L CB 0.876 42.815 42.059 -0.200 0.000 1.217 50 L HN 0.613 nan 8.230 nan 0.000 0.420 54 K N 3.994 124.386 120.400 -0.012 0.000 2.307 54 K HA 0.489 4.814 4.320 0.009 0.000 0.240 54 K C -0.433 176.118 176.600 -0.081 0.000 1.214 54 K CA 0.255 56.482 56.287 -0.100 0.000 1.149 54 K CB -0.295 32.053 32.500 -0.252 0.000 1.668 54 K HN 0.282 nan 8.250 nan 0.000 0.314 55 L N 1.954 123.131 121.223 -0.076 0.000 2.416 55 L HA 0.261 4.606 4.340 0.009 0.000 0.262 55 L C -0.749 176.076 176.870 -0.075 0.000 1.093 55 L CA -1.671 53.129 54.840 -0.068 0.000 0.801 55 L CB 0.616 42.630 42.059 -0.075 0.000 1.191 55 L HN 0.162 nan 8.230 nan 0.000 0.459 56 P HA -0.018 nan 4.420 nan 0.000 0.224 56 P C -0.466 176.799 177.300 -0.059 0.000 1.157 56 P CA 0.623 63.688 63.100 -0.059 0.000 0.799 56 P CB -0.029 31.644 31.700 -0.045 0.000 0.809 60 G N 0.825 109.552 108.800 -0.122 0.000 2.462 60 G HA2 -0.299 3.666 3.960 0.009 0.000 0.220 60 G HA3 -0.299 3.666 3.960 0.009 0.000 0.220 60 G C 1.248 176.086 174.900 -0.104 0.000 1.121 60 G CA 1.960 46.983 45.100 -0.129 0.000 0.758 60 G HN 0.536 nan 8.290 nan 0.000 0.559 61 T N -1.195 113.300 114.554 -0.099 0.000 2.821 61 T HA -0.026 4.329 4.350 0.009 0.000 0.267 61 T C 1.977 176.654 174.700 -0.039 0.000 1.046 61 T CA 1.494 63.551 62.100 -0.071 0.000 1.139 61 T CB -0.116 68.479 68.868 -0.454 0.000 0.871 61 T HN 0.473 nan 8.240 nan 0.000 0.454 62 E N 0.559 120.678 120.200 -0.136 0.000 2.072 62 E HA -0.075 4.280 4.350 0.009 0.000 0.190 62 E C 2.122 178.680 176.600 -0.069 0.000 0.982 62 E CA 0.713 57.070 56.400 -0.072 0.000 0.803 62 E CB -0.206 29.434 29.700 -0.099 0.000 0.755 62 E HN 0.401 nan 8.360 nan 0.000 0.453 63 L N 1.116 122.238 121.223 -0.168 0.000 2.042 63 L HA -0.165 4.180 4.340 0.009 0.000 0.210 63 L C 2.235 178.930 176.870 -0.293 0.000 1.076 63 L CA 1.527 56.184 54.840 -0.304 0.000 0.749 63 L CB -0.757 40.988 42.059 -0.522 0.000 0.893 63 L HN 0.313 nan 8.230 nan 0.000 0.432 64 L N -0.200 120.929 121.223 -0.157 0.000 2.012 64 L HA -0.206 4.140 4.340 0.009 0.000 0.210 64 L C 2.384 179.355 176.870 0.168 0.000 1.073 64 L CA 1.925 56.832 54.840 0.112 0.000 0.748 64 L CB -0.903 41.301 42.059 0.243 0.000 0.891 64 L HN 0.426 nan 8.230 nan 0.000 0.431 65 E N -0.312 119.986 120.200 0.164 0.000 2.058 65 E HA -0.270 4.085 4.350 0.009 0.000 0.194 65 E C 2.159 178.842 176.600 0.139 0.000 0.997 65 E CA 1.785 58.285 56.400 0.166 0.000 0.801 65 E CB -0.135 29.678 29.700 0.189 0.000 0.746 65 E HN 0.548 nan 8.360 nan 0.000 0.450 66 K N 0.386 120.831 120.400 0.075 0.000 2.057 66 K HA -0.108 4.217 4.320 0.009 0.000 0.207 66 K C 2.204 178.845 176.600 0.068 0.000 1.049 66 K CA 1.072 57.388 56.287 0.049 0.000 0.931 66 K CB -0.153 32.347 32.500 0.000 0.000 0.714 66 K HN 0.043 nan 8.250 nan 0.000 0.440 67 A N 1.003 123.870 122.820 0.078 0.000 1.902 67 A HA -0.234 4.091 4.320 0.009 0.000 0.217 67 A C 1.956 179.643 177.584 0.172 0.000 1.181 67 A CA 1.847 53.969 52.037 0.142 0.000 0.623 67 A CB -0.765 18.391 19.000 0.261 0.000 0.818 67 A HN 0.385 nan 8.150 nan 0.000 0.443 68 H N -0.101 119.034 119.070 0.108 0.000 2.387 68 H HA -0.023 4.538 4.556 0.009 0.000 0.299 68 H C 1.954 177.317 175.328 0.058 0.000 1.090 68 H CA 2.069 58.168 56.048 0.085 0.000 1.332 68 H CB -0.037 29.772 29.762 0.078 0.000 1.386 68 H HN 0.462 nan 8.280 nan 0.000 0.516 69 K N -0.246 120.194 120.400 0.066 0.000 2.057 69 K HA -0.091 4.234 4.320 0.009 0.000 0.206 69 K C 2.237 178.821 176.600 -0.027 0.000 1.050 69 K CA 1.359 57.647 56.287 0.002 0.000 0.935 69 K CB -0.022 32.505 32.500 0.045 0.000 0.715 69 K HN 0.284 nan 8.250 nan 0.000 0.439 70 L N 0.264 121.491 121.223 0.006 0.000 2.027 70 L HA -0.121 4.225 4.340 0.009 0.000 0.206 70 L C 0.828 177.694 176.870 -0.007 0.000 1.074 70 L CA 0.988 55.835 54.840 0.012 0.000 0.745 70 L CB 0.056 42.140 42.059 0.042 0.000 0.898 70 L HN 0.041 nan 8.230 nan 0.000 0.433 71 R N -0.595 119.893 120.500 -0.021 0.000 2.718 71 R HA 0.214 4.559 4.340 0.009 0.000 0.266 71 R C -2.036 174.205 176.300 -0.098 0.000 1.776 71 R CA -1.438 54.647 56.100 -0.025 0.000 1.567 71 R CB 0.350 30.669 30.300 0.031 0.000 1.336 71 R HN -0.008 nan 8.270 nan 0.000 0.619 72 P HA -0.112 nan 4.420 nan 0.000 0.220 72 P C 0.911 178.140 177.300 -0.119 0.000 1.148 72 P CA 0.878 63.714 63.100 -0.440 0.000 0.803 72 P CB 0.453 31.890 31.700 -0.437 0.000 0.782 76 K N 1.836 122.170 120.400 -0.110 0.000 2.471 76 K HA 0.625 4.950 4.320 0.009 0.000 0.252 76 K C -0.295 176.196 176.600 -0.182 0.000 0.938 76 K CA -0.358 55.787 56.287 -0.236 0.000 0.796 76 K CB 1.787 34.232 32.500 -0.091 0.000 1.161 76 K HN 0.411 nan 8.250 nan 0.000 0.425 80 T N 2.236 116.693 114.554 -0.162 0.000 2.916 80 T HA 0.649 5.004 4.350 0.009 0.000 0.305 80 T C 0.833 175.494 174.700 -0.065 0.000 1.119 80 T CA 0.469 62.525 62.100 -0.074 0.000 1.008 80 T CB 2.015 70.845 68.868 -0.063 0.000 1.129 80 T HN 0.894 nan 8.240 nan 0.000 0.480 81 G N 1.293 110.039 108.800 -0.090 0.000 3.088 81 G HA2 0.190 4.155 3.960 0.009 0.000 0.217 81 G HA3 0.190 4.155 3.960 0.009 0.000 0.217 81 G C -0.123 174.422 174.900 -0.592 0.000 1.159 81 G CA 0.038 44.941 45.100 -0.329 0.000 0.760 81 G HN 0.684 nan 8.290 nan 0.000 0.550 82 Y N 0.939 121.251 120.300 0.019 0.000 2.578 82 Y HA 0.585 5.133 4.550 -0.003 0.000 0.317 82 Y C 1.019 176.961 175.900 0.070 0.000 0.940 82 Y CA -1.520 56.598 58.100 0.031 0.000 1.174 82 Y CB 0.123 38.590 38.460 0.011 0.000 1.198 82 Y HN 0.169 nan 8.280 nan 0.000 0.597 83 A N 1.258 124.181 122.820 0.172 0.000 2.498 83 A HA 0.519 4.845 4.320 0.009 0.000 0.239 83 A C 0.506 178.185 177.584 0.159 0.000 1.068 83 A CA 0.511 52.698 52.037 0.250 0.000 0.766 83 A CB 0.066 19.236 19.000 0.282 0.000 1.003 83 A HN 0.453 nan 8.150 nan 0.000 0.497 84 S N 1.538 117.323 115.700 0.141 0.000 2.607 84 S HA 0.465 4.940 4.470 0.009 0.000 0.273 84 S C 0.403 175.025 174.600 0.036 0.000 1.148 84 S CA -0.250 57.995 58.200 0.076 0.000 0.833 84 S CB 0.868 64.114 63.200 0.076 0.000 1.130 84 S HN 1.307 nan 8.310 nan 0.000 0.470 85 L N 1.579 122.811 121.223 0.015 0.000 2.013 85 L HA -0.014 4.331 4.340 0.009 0.000 0.212 85 L C 2.489 179.370 176.870 0.019 0.000 1.073 85 L CA 2.762 57.600 54.840 -0.004 0.000 0.753 85 L CB -1.065 40.994 42.059 -0.001 0.000 0.890 85 L HN 1.056 nan 8.230 nan 0.000 0.432 86 E N -0.201 120.023 120.200 0.039 0.000 2.038 86 E HA -0.296 4.059 4.350 0.009 0.000 0.195 86 E C 1.803 178.468 176.600 0.107 0.000 1.000 86 E CA 1.697 58.135 56.400 0.063 0.000 0.803 86 E CB -0.270 29.456 29.700 0.044 0.000 0.750 86 E HN 0.814 nan 8.360 nan 0.000 0.448 87 N N -0.007 118.755 118.700 0.102 0.000 2.409 87 N HA -0.125 4.620 4.740 0.009 0.000 0.179 87 N C 1.671 177.323 175.510 0.237 0.000 1.032 87 N CA 1.472 54.618 53.050 0.160 0.000 0.898 87 N CB -0.352 38.210 38.487 0.126 0.000 0.971 87 N HN 0.216 nan 8.380 nan 0.000 0.441 88 S N 0.028 115.784 115.700 0.093 0.000 2.357 88 S HA -0.015 4.460 4.470 0.009 0.000 0.221 88 S C 1.955 176.540 174.600 -0.024 0.000 1.031 88 S CA 0.826 58.952 58.200 -0.123 0.000 0.982 88 S CB -0.938 61.988 63.200 -0.456 0.000 0.853 88 S HN 0.076 nan 8.310 nan 0.000 0.458 89 V N 1.443 121.363 119.914 0.010 0.000 2.332 89 V HA -0.130 3.996 4.120 0.009 0.000 0.248 89 V C 2.142 178.275 176.094 0.064 0.000 1.055 89 V CA 2.167 64.479 62.300 0.020 0.000 1.038 89 V CB -1.047 30.789 31.823 0.022 0.000 0.651 89 V HN 0.523 nan 8.190 nan 0.000 0.450 90 F N 1.195 121.149 119.950 0.006 0.000 2.095 90 F HA -0.226 4.308 4.527 0.012 0.000 0.298 90 F C 2.613 178.432 175.800 0.030 0.000 1.104 90 F CA 2.101 60.111 58.000 0.018 0.000 1.232 90 F CB -0.212 38.805 39.000 0.028 0.000 0.987 90 F HN 0.089 nan 8.300 nan 0.000 0.475 91 S N 0.915 116.823 115.700 0.347 0.000 2.368 91 S HA -0.200 4.276 4.470 0.009 0.000 0.225 91 S C 2.056 176.703 174.600 0.078 0.000 1.030 91 S CA 1.316 59.677 58.200 0.270 0.000 0.999 91 S CB -0.675 62.753 63.200 0.381 0.000 0.844 91 S HN 0.501 nan 8.310 nan 0.000 0.459 92 L N 1.994 123.237 121.223 0.034 0.000 1.989 92 L HA -0.176 4.169 4.340 0.009 0.000 0.211 92 L C 1.953 178.770 176.870 -0.088 0.000 1.071 92 L CA 1.482 56.308 54.840 -0.024 0.000 0.749 92 L CB -0.413 41.622 42.059 -0.039 0.000 0.890 92 L HN 0.243 nan 8.230 nan 0.000 0.431 93 N N 0.158 118.772 118.700 -0.144 0.000 2.309 93 N HA -0.104 4.641 4.740 0.009 0.000 0.182 93 N C 1.479 176.825 175.510 -0.273 0.000 1.018 93 N CA 1.282 54.211 53.050 -0.201 0.000 0.876 93 N CB -0.175 38.175 38.487 -0.227 0.000 0.972 93 N HN 0.468 nan 8.380 nan 0.000 0.434 94 A N -0.419 122.195 122.820 -0.344 0.000 2.251 94 A HA 0.441 4.767 4.320 0.009 0.000 0.209 94 A C 1.394 178.800 177.584 -0.295 0.000 1.187 94 A CA 0.763 52.590 52.037 -0.351 0.000 0.823 94 A CB -0.020 18.738 19.000 -0.404 0.000 0.846 94 A HN 0.296 nan 8.150 nan 0.000 0.486 95 G N -2.006 106.659 108.800 -0.224 0.000 2.168 95 G HA2 0.177 4.142 3.960 0.009 0.000 0.197 95 G HA3 0.177 4.142 3.960 0.009 0.000 0.197 95 G C 0.415 175.258 174.900 -0.095 0.000 0.997 95 G CA 0.038 44.993 45.100 -0.241 0.000 0.658 95 G HN 1.487 nan 8.290 nan 0.000 0.513 96 A N 0.154 122.967 122.820 -0.012 0.000 2.520 96 A HA 0.483 4.808 4.320 0.009 0.000 0.235 96 A C 1.155 178.760 177.584 0.034 0.000 1.065 96 A CA 1.080 53.148 52.037 0.052 0.000 0.764 96 A CB 0.281 19.358 19.000 0.129 0.000 1.002 96 A HN 0.244 nan 8.150 nan 0.000 0.502 97 D N 0.217 120.632 120.400 0.026 0.000 2.355 97 D HA 0.362 5.007 4.640 0.009 0.000 0.206 97 D C 0.613 176.930 176.300 0.029 0.000 1.010 97 D CA 1.535 55.547 54.000 0.019 0.000 0.875 97 D CB 0.459 41.262 40.800 0.005 0.000 0.966 97 D HN 0.745 nan 8.370 nan 0.000 0.512 98 A N -0.149 122.697 122.820 0.043 0.000 2.564 98 A HA 0.582 4.907 4.320 0.009 0.000 0.291 98 A C -2.133 175.533 177.584 0.136 0.000 1.102 98 A CA -0.669 51.411 52.037 0.072 0.000 0.660 98 A CB 1.527 20.544 19.000 0.028 0.000 1.283 98 A HN 0.087 nan 8.150 nan 0.000 0.430 99 Y N 0.250 120.547 120.300 -0.005 0.000 2.348 99 Y HA 0.651 5.204 4.550 0.006 0.000 0.321 99 Y C -1.243 174.658 175.900 0.002 0.000 1.163 99 Y CA -0.484 57.620 58.100 0.007 0.000 1.070 99 Y CB 1.099 39.571 38.460 0.019 0.000 1.250 99 Y HN 0.745 nan 8.280 nan 0.000 0.425 103 P HA 0.222 nan 4.420 nan 0.000 0.280 103 P C -0.618 176.670 177.300 -0.021 0.000 1.244 103 P CA -0.567 62.514 63.100 -0.032 0.000 0.784 103 P CB 0.746 32.430 31.700 -0.027 0.000 0.913 104 V N 3.640 123.542 119.914 -0.021 0.000 2.555 104 V HA 0.043 4.168 4.120 0.009 0.000 0.286 104 V C 0.933 177.023 176.094 -0.007 0.000 1.044 104 V CA -0.412 61.879 62.300 -0.015 0.000 1.026 104 V CB 0.431 32.242 31.823 -0.020 0.000 0.981 104 V HN 0.654 nan 8.190 nan 0.000 0.480 105 N N 7.033 125.732 118.700 -0.001 0.000 2.408 105 N HA 0.249 4.994 4.740 0.009 0.000 0.257 105 N C -1.702 173.813 175.510 0.010 0.000 1.064 105 N CA -2.020 51.032 53.050 0.004 0.000 0.952 105 N CB 1.893 40.385 38.487 0.007 0.000 1.093 105 N HN 0.230 nan 8.380 nan 0.000 0.490 106 P HA -0.114 nan 4.420 nan 0.000 0.216 106 P C 0.947 178.268 177.300 0.035 0.000 1.153 106 P CA 1.431 64.546 63.100 0.025 0.000 0.858 106 P CB 0.332 32.050 31.700 0.031 0.000 0.789 107 R N -0.488 120.032 120.500 0.033 0.000 2.091 107 R HA -0.174 4.171 4.340 0.009 0.000 0.238 107 R C 2.114 178.434 176.300 0.033 0.000 1.136 107 R CA 1.760 57.883 56.100 0.038 0.000 0.959 107 R CB -1.094 29.225 30.300 0.032 0.000 0.856 107 R HN 0.252 nan 8.270 nan 0.000 0.437 108 D N 0.733 121.147 120.400 0.024 0.000 2.117 108 D HA -0.150 4.495 4.640 0.009 0.000 0.198 108 D C 1.798 178.108 176.300 0.017 0.000 0.982 108 D CA 0.666 54.678 54.000 0.020 0.000 0.828 108 D CB 0.037 40.846 40.800 0.016 0.000 0.967 108 D HN 0.041 nan 8.370 nan 0.000 0.464 109 L N 0.268 121.499 121.223 0.012 0.000 2.017 109 L HA -0.060 4.285 4.340 0.009 0.000 0.208 109 L C 2.190 179.066 176.870 0.009 0.000 1.073 109 L CA 1.584 56.424 54.840 -0.001 0.000 0.745 109 L CB -0.707 41.347 42.059 -0.009 0.000 0.894 109 L HN 0.182 nan 8.230 nan 0.000 0.432 110 L N -0.720 120.527 121.223 0.040 0.000 2.083 110 L HA -0.214 4.131 4.340 0.009 0.000 0.209 110 L C 2.542 179.455 176.870 0.071 0.000 1.083 110 L CA 1.516 56.404 54.840 0.080 0.000 0.752 110 L CB -0.610 41.515 42.059 0.111 0.000 0.899 110 L HN 0.375 nan 8.230 nan 0.000 0.433 111 E N 0.161 120.390 120.200 0.050 0.000 2.051 111 E HA -0.228 4.127 4.350 0.009 0.000 0.192 111 E C 2.210 178.829 176.600 0.032 0.000 0.991 111 E CA 1.173 57.599 56.400 0.042 0.000 0.799 111 E CB 0.008 29.727 29.700 0.033 0.000 0.748 111 E HN 0.424 nan 8.360 nan 0.000 0.449 112 K N 0.512 120.923 120.400 0.018 0.000 2.057 112 K HA -0.110 4.215 4.320 0.009 0.000 0.207 112 K C 2.193 178.789 176.600 -0.006 0.000 1.049 112 K CA 0.991 57.281 56.287 0.006 0.000 0.931 112 K CB -0.121 32.377 32.500 -0.002 0.000 0.714 112 K HN 0.126 nan 8.250 nan 0.000 0.440 113 I N 1.451 122.009 120.570 -0.021 0.000 2.179 113 I HA -0.323 3.853 4.170 0.009 0.000 0.242 113 I C 2.630 178.751 176.117 0.007 0.000 1.088 113 I CA 1.320 62.586 61.300 -0.058 0.000 1.357 113 I CB -0.270 37.643 38.000 -0.146 0.000 1.051 113 I HN 0.187 nan 8.210 nan 0.000 0.409 114 K N 1.348 121.790 120.400 0.070 0.000 2.057 114 K HA -0.229 4.097 4.320 0.009 0.000 0.207 114 K C 1.918 178.557 176.600 0.063 0.000 1.049 114 K CA 1.738 58.087 56.287 0.104 0.000 0.931 114 K CB -0.054 32.511 32.500 0.110 0.000 0.714 114 K HN 0.336 nan 8.250 nan 0.000 0.440 115 E N 0.294 120.519 120.200 0.042 0.000 2.058 115 E HA -0.182 4.173 4.350 0.009 0.000 0.194 115 E C 2.024 178.641 176.600 0.029 0.000 0.997 115 E CA 1.184 57.603 56.400 0.032 0.000 0.801 115 E CB 0.085 29.799 29.700 0.023 0.000 0.746 115 E HN 0.176 nan 8.360 nan 0.000 0.450 116 K N 0.610 121.021 120.400 0.018 0.000 2.097 116 K HA -0.065 4.260 4.320 0.009 0.000 0.205 116 K C 2.179 178.797 176.600 0.029 0.000 1.050 116 K CA 0.787 57.082 56.287 0.014 0.000 0.938 116 K CB -0.313 32.180 32.500 -0.011 0.000 0.718 116 K HN 0.208 nan 8.250 nan 0.000 0.442 117 L N 0.946 122.193 121.223 0.039 0.000 2.109 117 L HA -0.158 4.188 4.340 0.009 0.000 0.207 117 L C 1.794 178.711 176.870 0.078 0.000 1.086 117 L CA 0.975 55.855 54.840 0.067 0.000 0.760 117 L CB -0.382 41.736 42.059 0.099 0.000 0.910 117 L HN 0.060 nan 8.230 nan 0.000 0.437 118 D N 0.290 120.731 120.400 0.067 0.000 2.117 118 D HA -0.174 4.471 4.640 0.009 0.000 0.197 118 D C 2.112 178.446 176.300 0.057 0.000 0.987 118 D CA 1.137 55.173 54.000 0.060 0.000 0.829 118 D CB -0.014 40.814 40.800 0.047 0.000 0.961 118 D HN 0.368 nan 8.370 nan 0.000 0.460 119 E N 0.430 120.659 120.200 0.049 0.000 2.077 119 E HA -0.216 4.140 4.350 0.009 0.000 0.193 119 E C 2.060 178.701 176.600 0.068 0.000 0.989 119 E CA 0.698 57.126 56.400 0.047 0.000 0.800 119 E CB -0.089 29.632 29.700 0.035 0.000 0.746 119 E HN 0.330 nan 8.360 nan 0.000 0.452 120 Q N 0.988 120.835 119.800 0.078 0.000 2.124 120 Q HA -0.232 4.114 4.340 0.009 0.000 0.202 120 Q C 1.812 177.890 176.000 0.129 0.000 0.977 120 Q CA 1.436 57.301 55.803 0.105 0.000 0.850 120 Q CB 0.112 28.910 28.738 0.101 0.000 0.901 120 Q HN 0.308 nan 8.270 nan 0.000 0.429 121 E N 0.165 120.435 120.200 0.117 0.000 2.077 121 E HA -0.182 4.173 4.350 0.009 0.000 0.193 121 E C 2.009 178.699 176.600 0.151 0.000 0.989 121 E CA 1.163 57.642 56.400 0.131 0.000 0.800 121 E CB 0.086 29.851 29.700 0.108 0.000 0.746 121 E HN 0.313 nan 8.360 nan 0.000 0.452 122 K N 0.888 121.358 120.400 0.116 0.000 2.057 122 K HA -0.141 4.184 4.320 0.009 0.000 0.206 122 K C 2.060 178.760 176.600 0.168 0.000 1.050 122 K CA 1.165 57.525 56.287 0.122 0.000 0.935 122 K CB -0.026 32.513 32.500 0.065 0.000 0.715 122 K HN 0.108 nan 8.250 nan 0.000 0.439 123 E N 0.099 120.372 120.200 0.121 0.000 2.085 123 E HA -0.168 4.188 4.350 0.009 0.000 0.194 123 E C 2.195 178.904 176.600 0.181 0.000 0.994 123 E CA 1.190 57.642 56.400 0.087 0.000 0.801 123 E CB -0.202 29.568 29.700 0.117 0.000 0.743 123 E HN 0.470 nan 8.360 nan 0.000 0.453 124 G N 0.188 109.142 108.800 0.258 0.000 2.402 124 G HA2 -0.314 3.651 3.960 0.009 0.000 0.216 124 G HA3 -0.314 3.651 3.960 0.009 0.000 0.216 124 G C 1.299 176.354 174.900 0.260 0.000 1.162 124 G CA 1.204 46.477 45.100 0.288 0.000 0.777 124 G HN 0.311 nan 8.290 nan 0.000 0.539 125 H N -0.552 118.618 119.070 0.166 0.000 2.319 125 H HA -0.124 4.438 4.556 0.009 0.000 0.299 125 H C 2.338 177.735 175.328 0.116 0.000 1.092 125 H CA 2.069 58.208 56.048 0.152 0.000 1.302 125 H CB -0.268 29.580 29.762 0.143 0.000 1.373 125 H HN 0.383 nan 8.280 nan 0.000 0.497 126 H N -0.676 118.492 119.070 0.164 0.000 2.319 126 H HA -0.141 4.420 4.556 0.009 0.000 0.299 126 H C 2.102 177.411 175.328 -0.032 0.000 1.092 126 H CA 2.064 58.132 56.048 0.034 0.000 1.302 126 H CB -0.197 29.530 29.762 -0.059 0.000 1.373 126 H HN 0.644 nan 8.280 nan 0.000 0.497 127 H N -1.621 117.556 119.070 0.179 0.000 2.457 127 H HA -0.124 4.437 4.556 0.008 0.000 0.297 127 H C 2.307 177.668 175.328 0.054 0.000 1.092 127 H CA 1.489 57.600 56.048 0.104 0.000 1.309 127 H CB 0.069 29.878 29.762 0.079 0.000 1.382 127 H HN 0.525 nan 8.280 nan 0.000 0.535 128 H N -0.968 118.066 119.070 -0.059 0.000 2.431 128 H HA 0.021 4.582 4.556 0.009 0.000 0.295 128 H C 0.363 175.450 175.328 -0.402 0.000 1.038 128 H CA -0.033 55.845 56.048 -0.283 0.000 1.360 128 H CB 0.594 30.084 29.762 -0.452 0.000 1.433 128 H HN 0.263 nan 8.280 nan 0.000 0.536 129 H N 0.000 118.918 119.070 -0.253 0.000 2.539 129 H HA 0.000 4.561 4.556 0.009 0.000 0.296 129 H CA 0.000 55.843 56.048 -0.342 0.000 1.023 129 H CB 0.000 29.433 29.762 -0.547 0.000 1.292 129 H HN 0.000 nan 8.280 nan 0.000 0.496