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 1p8c_1_F DATA FIRST_RESID 2 DATA SEQUENCE EYKKFVEARR ELNEKVLSRG TLNTKRFFNL DSAVYRPGKL DVKTKELMGL DATA SEQUENCE VASTVLRCDD CIRYHLVRCV QEGASDEEIF EALDIALVVG GSIVIPHLRR DATA SEQUENCE AVGFLEELRE MEKNG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.781 176.600 0.301 0.000 1.382 2 E CA 0.000 56.521 56.400 0.202 0.000 0.976 2 E CB 0.000 29.832 29.700 0.220 0.000 0.812 3 Y N 3.172 123.631 120.300 0.264 0.000 2.081 3 Y HA -0.205 4.346 4.550 0.001 0.000 0.280 3 Y C 2.275 178.357 175.900 0.303 0.000 1.163 3 Y CA 2.755 61.069 58.100 0.358 0.000 1.135 3 Y CB -0.105 38.501 38.460 0.242 0.000 0.970 3 Y HN -0.032 nan 8.280 nan 0.000 0.498 4 K N 0.657 120.997 120.400 -0.100 0.000 2.057 4 K HA -0.100 4.220 4.320 0.001 0.000 0.206 4 K C 2.042 178.579 176.600 -0.106 0.000 1.050 4 K CA 1.706 57.847 56.287 -0.243 0.000 0.935 4 K CB -0.234 32.224 32.500 -0.070 0.000 0.715 4 K HN 0.335 nan 8.250 nan 0.000 0.439 5 K N -0.647 119.760 120.400 0.013 0.000 2.127 5 K HA -0.207 4.114 4.320 0.001 0.000 0.208 5 K C 2.037 178.661 176.600 0.041 0.000 1.047 5 K CA 1.685 57.991 56.287 0.031 0.000 0.927 5 K CB -0.340 32.201 32.500 0.068 0.000 0.716 5 K HN 0.142 nan 8.250 nan 0.000 0.450 6 F N 1.405 121.315 119.950 -0.067 0.000 2.098 6 F HA -0.152 4.375 4.527 0.001 0.000 0.294 6 F C 1.926 177.674 175.800 -0.087 0.000 1.107 6 F CA 0.992 58.950 58.000 -0.069 0.000 1.234 6 F CB -0.434 38.533 39.000 -0.055 0.000 1.002 6 F HN -0.297 nan 8.300 nan 0.000 0.472 7 V N 0.906 120.557 119.914 -0.440 0.000 2.295 7 V HA -0.269 3.851 4.120 0.001 0.000 0.246 7 V C 2.276 178.166 176.094 -0.340 0.000 1.049 7 V CA 2.287 64.283 62.300 -0.507 0.000 1.024 7 V CB -0.969 30.606 31.823 -0.413 0.000 0.648 7 V HN 0.343 nan 8.190 nan 0.000 0.447 8 E N 0.522 120.580 120.200 -0.237 0.000 2.118 8 E HA -0.196 4.155 4.350 0.001 0.000 0.195 8 E C 2.298 178.811 176.600 -0.145 0.000 0.992 8 E CA 1.330 57.638 56.400 -0.153 0.000 0.804 8 E CB -0.315 29.323 29.700 -0.103 0.000 0.741 8 E HN 0.621 nan 8.360 nan 0.000 0.458 9 A N 1.347 124.069 122.820 -0.164 0.000 1.897 9 A HA -0.155 4.166 4.320 0.001 0.000 0.215 9 A C 2.035 179.512 177.584 -0.178 0.000 1.181 9 A CA 1.313 53.271 52.037 -0.133 0.000 0.620 9 A CB -0.331 18.613 19.000 -0.093 0.000 0.821 9 A HN 0.020 nan 8.150 nan 0.000 0.443 10 R N 0.703 121.009 120.500 -0.324 0.000 2.205 10 R HA -0.220 4.120 4.340 0.001 0.000 0.221 10 R C 2.470 178.661 176.300 -0.182 0.000 1.101 10 R CA 2.540 58.435 56.100 -0.342 0.000 0.869 10 R CB -0.596 29.358 30.300 -0.577 0.000 0.815 10 R HN 0.613 nan 8.270 nan 0.000 0.434 11 R N -0.064 120.334 120.500 -0.170 0.000 2.154 11 R HA -0.183 4.158 4.340 0.001 0.000 0.248 11 R C 1.924 178.180 176.300 -0.072 0.000 1.155 11 R CA 1.708 57.752 56.100 -0.095 0.000 0.979 11 R CB -0.659 29.591 30.300 -0.083 0.000 0.869 11 R HN 0.333 nan 8.270 nan 0.000 0.452 12 E N 1.783 121.934 120.200 -0.082 0.000 2.006 12 E HA -0.071 4.280 4.350 0.001 0.000 0.192 12 E C 2.175 178.743 176.600 -0.054 0.000 0.993 12 E CA 1.152 57.514 56.400 -0.063 0.000 0.808 12 E CB -0.267 29.396 29.700 -0.061 0.000 0.764 12 E HN 0.411 nan 8.360 nan 0.000 0.449 13 L N 1.397 122.590 121.223 -0.051 0.000 2.261 13 L HA -0.210 4.131 4.340 0.001 0.000 0.216 13 L C 2.327 179.185 176.870 -0.019 0.000 1.114 13 L CA 0.994 55.815 54.840 -0.031 0.000 0.777 13 L CB -0.500 41.547 42.059 -0.020 0.000 0.910 13 L HN 0.196 nan 8.230 nan 0.000 0.440 14 N N 0.670 119.361 118.700 -0.016 0.000 2.022 14 N HA -0.228 4.513 4.740 0.001 0.000 0.195 14 N C 1.683 177.131 175.510 -0.104 0.000 1.063 14 N CA 1.772 54.830 53.050 0.014 0.000 0.851 14 N CB -0.069 38.437 38.487 0.032 0.000 1.050 14 N HN 0.221 nan 8.380 nan 0.000 0.425 15 E N -0.164 119.983 120.200 -0.089 0.000 2.265 15 E HA -0.200 4.151 4.350 0.001 0.000 0.196 15 E C 1.796 178.330 176.600 -0.110 0.000 0.996 15 E CA 0.652 56.987 56.400 -0.109 0.000 0.832 15 E CB -0.045 29.613 29.700 -0.071 0.000 0.756 15 E HN 0.429 nan 8.360 nan 0.000 0.491 16 K N 0.716 121.063 120.400 -0.087 0.000 2.025 16 K HA -0.115 4.205 4.320 0.001 0.000 0.207 16 K C 2.093 178.638 176.600 -0.091 0.000 1.049 16 K CA 0.862 57.106 56.287 -0.073 0.000 0.933 16 K CB 0.140 32.610 32.500 -0.050 0.000 0.714 16 K HN -0.062 nan 8.250 nan 0.000 0.438 17 V N 1.731 121.577 119.914 -0.113 0.000 2.261 17 V HA -0.261 3.859 4.120 0.001 0.000 0.246 17 V C 2.299 178.265 176.094 -0.213 0.000 1.047 17 V CA 1.639 63.858 62.300 -0.135 0.000 1.015 17 V CB -0.395 31.358 31.823 -0.118 0.000 0.642 17 V HN 0.327 nan 8.190 nan 0.000 0.446 18 L N 0.032 121.054 121.223 -0.335 0.000 2.079 18 L HA -0.200 4.141 4.340 0.001 0.000 0.210 18 L C 2.743 179.509 176.870 -0.173 0.000 1.081 18 L CA 1.707 56.356 54.840 -0.319 0.000 0.752 18 L CB -0.685 41.159 42.059 -0.358 0.000 0.896 18 L HN 0.436 nan 8.230 nan 0.000 0.433 19 S N 0.582 116.200 115.700 -0.137 0.000 2.378 19 S HA -0.235 4.235 4.470 0.001 0.000 0.221 19 S C 1.919 176.474 174.600 -0.074 0.000 1.037 19 S CA 1.635 59.781 58.200 -0.089 0.000 1.069 19 S CB -0.106 63.050 63.200 -0.074 0.000 1.006 19 S HN 0.404 nan 8.310 nan 0.000 0.423 20 R N 0.876 121.333 120.500 -0.071 0.000 2.320 20 R HA 0.252 4.592 4.340 0.001 0.000 0.211 20 R C 1.156 177.421 176.300 -0.058 0.000 0.931 20 R CA 0.206 56.274 56.100 -0.054 0.000 1.071 20 R CB -0.095 30.178 30.300 -0.044 0.000 1.025 20 R HN 0.426 nan 8.270 nan 0.000 0.495 21 G N -0.001 108.751 108.800 -0.081 0.000 2.535 21 G HA2 0.244 4.204 3.960 0.001 0.000 0.282 21 G HA3 0.244 4.204 3.960 0.001 0.000 0.282 21 G C -0.072 174.792 174.900 -0.059 0.000 1.350 21 G CA -0.377 44.675 45.100 -0.080 0.000 1.039 21 G HN -0.006 nan 8.290 nan 0.000 0.509 22 T N -0.542 113.985 114.554 -0.045 0.000 2.893 22 T HA 0.287 4.637 4.350 0.001 0.000 0.281 22 T C 1.288 175.977 174.700 -0.018 0.000 1.027 22 T CA -0.773 61.312 62.100 -0.025 0.000 0.953 22 T CB 1.019 69.880 68.868 -0.011 0.000 1.434 22 T HN 0.230 nan 8.240 nan 0.000 0.597 23 L N 0.591 121.813 121.223 -0.002 0.000 2.307 23 L HA 0.147 4.487 4.340 0.001 0.000 0.211 23 L C 1.506 178.397 176.870 0.035 0.000 1.099 23 L CA 1.289 56.135 54.840 0.009 0.000 0.816 23 L CB -0.939 41.125 42.059 0.008 0.000 0.952 23 L HN 0.424 nan 8.230 nan 0.000 0.455 24 N N -0.052 118.671 118.700 0.038 0.000 2.244 24 N HA -0.117 4.623 4.740 0.001 0.000 0.183 24 N C 1.617 177.194 175.510 0.112 0.000 1.016 24 N CA 1.671 54.761 53.050 0.067 0.000 0.866 24 N CB -0.109 38.404 38.487 0.044 0.000 0.980 24 N HN 0.319 nan 8.380 nan 0.000 0.430 25 T N 1.057 115.655 114.554 0.074 0.000 2.612 25 T HA -0.141 4.209 4.350 0.001 0.000 0.259 25 T C 1.900 176.697 174.700 0.162 0.000 1.065 25 T CA 1.407 63.571 62.100 0.107 0.000 1.167 25 T CB -0.261 68.601 68.868 -0.010 0.000 0.863 25 T HN 0.114 nan 8.240 nan 0.000 0.407 26 K N 1.425 121.844 120.400 0.032 0.000 2.107 26 K HA -0.152 4.169 4.320 0.001 0.000 0.211 26 K C 2.276 178.950 176.600 0.123 0.000 1.049 26 K CA 1.593 57.892 56.287 0.021 0.000 0.927 26 K CB -0.293 32.198 32.500 -0.015 0.000 0.714 26 K HN 0.240 nan 8.250 nan 0.000 0.452 27 R N -1.307 119.271 120.500 0.130 0.000 2.081 27 R HA -0.102 4.238 4.340 0.001 0.000 0.235 27 R C 2.354 178.752 176.300 0.164 0.000 1.131 27 R CA 1.581 57.754 56.100 0.122 0.000 0.960 27 R CB -0.504 29.858 30.300 0.103 0.000 0.856 27 R HN 0.273 nan 8.270 nan 0.000 0.436 28 F N 0.519 120.541 119.950 0.119 0.000 2.102 28 F HA -0.196 4.331 4.527 0.001 0.000 0.298 28 F C 1.805 177.702 175.800 0.163 0.000 1.105 28 F CA 1.417 59.492 58.000 0.125 0.000 1.239 28 F CB -0.244 38.840 39.000 0.141 0.000 0.991 28 F HN -0.138 nan 8.300 nan 0.000 0.474 29 F N 1.080 121.135 119.950 0.176 0.000 2.202 29 F HA -0.235 4.292 4.527 0.001 0.000 0.301 29 F C 2.297 178.075 175.800 -0.036 0.000 1.082 29 F CA 1.371 59.413 58.000 0.070 0.000 1.313 29 F CB -0.983 38.063 39.000 0.077 0.000 1.024 29 F HN 0.045 nan 8.300 nan 0.000 0.495 30 N N -0.013 118.776 118.700 0.148 0.000 2.142 30 N HA -0.137 4.603 4.740 0.001 0.000 0.186 30 N C 2.088 177.574 175.510 -0.040 0.000 1.023 30 N CA 0.840 53.923 53.050 0.054 0.000 0.852 30 N CB -0.465 38.049 38.487 0.045 0.000 0.998 30 N HN 0.171 nan 8.380 nan 0.000 0.424 31 L N 1.509 122.649 121.223 -0.138 0.000 1.994 31 L HA -0.188 4.152 4.340 0.001 0.000 0.208 31 L C 2.063 178.760 176.870 -0.290 0.000 1.071 31 L CA 1.732 56.424 54.840 -0.247 0.000 0.745 31 L CB -1.354 40.466 42.059 -0.398 0.000 0.892 31 L HN 0.149 nan 8.230 nan 0.000 0.431 32 D N -1.031 119.136 120.400 -0.387 0.000 2.190 32 D HA -0.199 4.442 4.640 0.001 0.000 0.200 32 D C 2.362 178.651 176.300 -0.019 0.000 0.992 32 D CA 1.521 55.367 54.000 -0.257 0.000 0.854 32 D CB 0.237 40.881 40.800 -0.261 0.000 0.936 32 D HN 0.151 nan 8.370 nan 0.000 0.462 33 S N -1.593 114.110 115.700 0.006 0.000 2.458 33 S HA 0.177 4.647 4.470 0.001 0.000 0.223 33 S C 1.875 176.546 174.600 0.117 0.000 1.019 33 S CA 0.823 59.103 58.200 0.133 0.000 0.937 33 S CB -0.179 63.076 63.200 0.093 0.000 0.788 33 S HN 0.341 nan 8.310 nan 0.000 0.511 34 A N 0.799 123.623 122.820 0.008 0.000 1.855 34 A HA 0.105 4.426 4.320 0.001 0.000 0.213 34 A C 2.158 179.714 177.584 -0.047 0.000 1.195 34 A CA 1.305 53.337 52.037 -0.008 0.000 0.610 34 A CB -1.286 17.692 19.000 -0.038 0.000 0.837 34 A HN 0.415 nan 8.150 nan 0.000 0.444 35 V N -0.861 118.950 119.914 -0.172 0.000 2.944 35 V HA -0.243 3.877 4.120 0.001 0.000 0.265 35 V C 1.595 177.517 176.094 -0.287 0.000 1.125 35 V CA 1.612 63.748 62.300 -0.273 0.000 1.145 35 V CB -0.901 30.674 31.823 -0.413 0.000 0.725 35 V HN 0.671 nan 8.190 nan 0.000 0.510 36 Y N -0.457 119.865 120.300 0.036 0.000 2.457 36 Y HA 0.325 4.875 4.550 0.001 0.000 0.263 36 Y C 1.339 177.266 175.900 0.045 0.000 1.164 36 Y CA -0.816 57.318 58.100 0.058 0.000 1.274 36 Y CB -0.020 38.512 38.460 0.120 0.000 1.097 36 Y HN 0.111 nan 8.280 nan 0.000 0.523 37 R N 1.178 121.758 120.500 0.133 0.000 2.594 37 R HA 0.160 4.500 4.340 0.001 0.000 0.272 37 R C -2.469 173.872 176.300 0.068 0.000 1.074 37 R CA -1.961 54.193 56.100 0.091 0.000 1.105 37 R CB -0.543 29.789 30.300 0.053 0.000 1.008 37 R HN 0.029 nan 8.270 nan 0.000 0.472 38 P HA 0.051 nan 4.420 nan 0.000 0.266 38 P C 0.032 177.349 177.300 0.029 0.000 1.193 38 P CA 0.428 63.553 63.100 0.043 0.000 0.770 38 P CB 0.621 32.342 31.700 0.036 0.000 0.836 39 G N 1.555 110.369 108.800 0.024 0.000 2.604 39 G HA2 0.109 4.070 3.960 0.001 0.000 0.242 39 G HA3 0.109 4.070 3.960 0.001 0.000 0.242 39 G C 0.066 174.974 174.900 0.013 0.000 1.208 39 G CA -0.489 44.620 45.100 0.015 0.000 0.912 39 G HN 0.156 nan 8.290 nan 0.000 0.502 40 K N -0.294 120.111 120.400 0.008 0.000 2.442 40 K HA 0.096 4.417 4.320 0.001 0.000 0.199 40 K C 0.553 177.159 176.600 0.010 0.000 1.044 40 K CA 0.666 56.957 56.287 0.007 0.000 0.941 40 K CB -0.426 32.076 32.500 0.004 0.000 0.759 40 K HN 0.256 nan 8.250 nan 0.000 0.472 41 L N 1.648 122.879 121.223 0.014 0.000 2.365 41 L HA 0.180 4.520 4.340 0.001 0.000 0.273 41 L C -0.361 176.525 176.870 0.027 0.000 1.000 41 L CA -1.183 53.669 54.840 0.019 0.000 0.819 41 L CB 1.957 44.029 42.059 0.022 0.000 1.284 41 L HN 0.048 nan 8.230 nan 0.000 0.418 42 D N 0.938 121.353 120.400 0.026 0.000 2.358 42 D HA 0.063 4.703 4.640 0.001 0.000 0.244 42 D C 0.965 177.291 176.300 0.043 0.000 1.163 42 D CA -0.668 53.349 54.000 0.030 0.000 0.945 42 D CB 1.372 42.185 40.800 0.021 0.000 1.152 42 D HN 0.198 nan 8.370 nan 0.000 0.451 43 V N 0.736 120.677 119.914 0.046 0.000 2.453 43 V HA -0.299 3.821 4.120 0.001 0.000 0.252 43 V C 2.050 178.169 176.094 0.042 0.000 1.068 43 V CA 2.184 64.519 62.300 0.059 0.000 1.070 43 V CB -0.612 31.241 31.823 0.049 0.000 0.664 43 V HN 0.716 nan 8.190 nan 0.000 0.461 44 K N -0.830 119.584 120.400 0.023 0.000 1.984 44 K HA -0.148 4.172 4.320 0.001 0.000 0.209 44 K C 2.165 178.772 176.600 0.012 0.000 1.046 44 K CA 2.009 58.301 56.287 0.008 0.000 0.934 44 K CB -0.511 31.991 32.500 0.003 0.000 0.717 44 K HN 0.564 nan 8.250 nan 0.000 0.438 45 T N 1.437 116.003 114.554 0.020 0.000 2.653 45 T HA -0.186 4.165 4.350 0.001 0.000 0.268 45 T C 1.749 176.472 174.700 0.038 0.000 1.035 45 T CA 1.853 63.965 62.100 0.021 0.000 1.154 45 T CB -0.199 68.683 68.868 0.023 0.000 0.862 45 T HN 0.203 nan 8.240 nan 0.000 0.441 46 K N 0.850 121.292 120.400 0.071 0.000 2.020 46 K HA -0.110 4.210 4.320 0.001 0.000 0.212 46 K C 2.321 179.005 176.600 0.141 0.000 1.050 46 K CA 1.403 57.782 56.287 0.154 0.000 0.929 46 K CB -0.262 32.367 32.500 0.215 0.000 0.714 46 K HN 0.154 nan 8.250 nan 0.000 0.443 47 E N -0.119 120.098 120.200 0.029 0.000 2.347 47 E HA -0.019 4.331 4.350 0.001 0.000 0.196 47 E C 1.452 177.988 176.600 -0.107 0.000 1.008 47 E CA 0.554 56.895 56.400 -0.097 0.000 0.852 47 E CB 0.074 29.723 29.700 -0.085 0.000 0.783 47 E HN 0.230 nan 8.360 nan 0.000 0.505 48 L N -0.717 120.474 121.223 -0.054 0.000 2.375 48 L HA 0.057 4.397 4.340 0.001 0.000 0.215 48 L C 1.938 178.767 176.870 -0.069 0.000 1.108 48 L CA 0.390 55.196 54.840 -0.056 0.000 0.830 48 L CB -0.054 41.989 42.059 -0.027 0.000 0.959 48 L HN 0.229 nan 8.230 nan 0.000 0.457 49 M N -1.157 118.416 119.600 -0.045 0.000 2.288 49 M HA -0.010 4.470 4.480 0.001 0.000 0.266 49 M C 2.203 178.450 176.300 -0.087 0.000 1.072 49 M CA 1.366 56.648 55.300 -0.030 0.000 1.132 49 M CB -0.469 32.147 32.600 0.026 0.000 1.386 49 M HN 0.271 nan 8.290 nan 0.000 0.432 50 G N 0.631 109.302 108.800 -0.216 0.000 2.408 50 G HA2 -0.184 3.777 3.960 0.001 0.000 0.217 50 G HA3 -0.184 3.777 3.960 0.001 0.000 0.217 50 G C 1.393 175.939 174.900 -0.589 0.000 1.150 50 G CA 0.418 45.152 45.100 -0.609 0.000 0.776 50 G HN 0.312 nan 8.290 nan 0.000 0.542 51 L N 0.919 121.912 121.223 -0.384 0.000 2.046 51 L HA -0.005 4.336 4.340 0.001 0.000 0.208 51 L C 2.857 179.671 176.870 -0.094 0.000 1.077 51 L CA 1.472 56.232 54.840 -0.133 0.000 0.747 51 L CB -0.590 41.429 42.059 -0.066 0.000 0.896 51 L HN 0.077 nan 8.230 nan 0.000 0.432 52 V N 0.005 119.863 119.914 -0.093 0.000 2.358 52 V HA -0.263 3.858 4.120 0.001 0.000 0.246 52 V C 2.795 178.857 176.094 -0.053 0.000 1.047 52 V CA 1.553 63.815 62.300 -0.063 0.000 1.035 52 V CB -1.227 30.567 31.823 -0.048 0.000 0.658 52 V HN 0.618 nan 8.190 nan 0.000 0.452 53 A N -0.785 122.000 122.820 -0.058 0.000 1.877 53 A HA -0.225 4.095 4.320 0.001 0.000 0.216 53 A C 2.500 180.073 177.584 -0.018 0.000 1.186 53 A CA 2.317 54.336 52.037 -0.031 0.000 0.620 53 A CB -0.777 18.215 19.000 -0.014 0.000 0.822 53 A HN 0.474 nan 8.150 nan 0.000 0.443 54 S N -0.834 114.858 115.700 -0.013 0.000 2.399 54 S HA -0.102 4.368 4.470 0.001 0.000 0.231 54 S C 2.003 176.600 174.600 -0.005 0.000 1.022 54 S CA 1.737 59.958 58.200 0.034 0.000 0.983 54 S CB -0.353 62.919 63.200 0.119 0.000 0.803 54 S HN 0.725 nan 8.310 nan 0.000 0.480 55 T N 1.563 116.101 114.554 -0.027 0.000 2.851 55 T HA -0.034 4.316 4.350 0.001 0.000 0.262 55 T C 2.014 176.662 174.700 -0.087 0.000 1.043 55 T CA 1.333 63.403 62.100 -0.049 0.000 1.140 55 T CB -0.267 68.574 68.868 -0.045 0.000 0.872 55 T HN 0.452 nan 8.240 nan 0.000 0.446 56 V N -0.368 119.507 119.914 -0.066 0.000 3.041 56 V HA 0.223 4.344 4.120 0.001 0.000 0.260 56 V C 1.757 177.802 176.094 -0.081 0.000 1.105 56 V CA 1.219 63.478 62.300 -0.068 0.000 1.125 56 V CB -0.902 30.895 31.823 -0.043 0.000 0.730 56 V HN 0.400 nan 8.190 nan 0.000 0.479 57 L N -0.525 120.650 121.223 -0.079 0.000 2.640 57 L HA 0.413 4.753 4.340 0.001 0.000 0.230 57 L C 0.981 177.770 176.870 -0.134 0.000 1.123 57 L CA -0.240 54.556 54.840 -0.074 0.000 0.900 57 L CB -0.106 41.935 42.059 -0.030 0.000 1.146 57 L HN 0.271 nan 8.230 nan 0.000 0.484 58 R N -0.095 120.268 120.500 -0.229 0.000 3.205 58 R HA -0.216 4.124 4.340 0.001 0.000 0.249 58 R C -0.315 175.846 176.300 -0.232 0.000 0.937 58 R CA 0.426 56.227 56.100 -0.499 0.000 0.641 58 R CB -2.293 27.527 30.300 -0.800 0.000 1.114 58 R HN 0.362 nan 8.270 nan 0.000 0.451 59 C N 1.064 120.336 119.300 -0.047 0.000 2.242 59 C HA 0.210 4.671 4.460 0.001 0.000 0.317 59 C C 1.719 176.770 174.990 0.103 0.000 1.087 59 C CA -0.927 58.123 59.018 0.053 0.000 1.535 59 C CB 0.131 27.904 27.740 0.055 0.000 1.893 59 C HN 0.596 nan 8.230 nan 0.000 0.426 60 D N 2.169 122.664 120.400 0.157 0.000 2.127 60 D HA -0.172 4.468 4.640 0.001 0.000 0.190 60 D C 1.251 177.537 176.300 -0.023 0.000 1.000 60 D CA 2.041 56.087 54.000 0.076 0.000 0.839 60 D CB 0.105 40.910 40.800 0.008 0.000 0.955 60 D HN 0.693 nan 8.370 nan 0.000 0.446 61 D N 0.109 120.520 120.400 0.018 0.000 2.133 61 D HA -0.132 4.508 4.640 0.001 0.000 0.195 61 D C 2.325 178.715 176.300 0.150 0.000 0.997 61 D CA 0.677 54.727 54.000 0.084 0.000 0.840 61 D CB -0.439 40.475 40.800 0.190 0.000 0.947 61 D HN 0.268 nan 8.370 nan 0.000 0.452 62 C N 0.226 119.614 119.300 0.147 0.000 2.432 62 C HA -0.061 4.399 4.460 0.001 0.000 0.277 62 C C 2.800 177.936 174.990 0.244 0.000 1.249 62 C CA -0.121 59.027 59.018 0.217 0.000 1.725 62 C CB -1.052 26.819 27.740 0.219 0.000 2.028 62 C HN 0.350 nan 8.230 nan 0.000 0.477 63 I N 1.017 121.673 120.570 0.143 0.000 2.118 63 I HA -0.289 3.881 4.170 0.001 0.000 0.241 63 I C 2.838 178.997 176.117 0.069 0.000 1.070 63 I CA 1.788 63.152 61.300 0.106 0.000 1.327 63 I CB -0.600 37.430 38.000 0.050 0.000 1.034 63 I HN 0.357 nan 8.210 nan 0.000 0.405 64 R N -0.339 120.099 120.500 -0.103 0.000 2.103 64 R HA -0.259 4.081 4.340 0.001 0.000 0.242 64 R C 2.399 178.749 176.300 0.084 0.000 1.142 64 R CA 2.095 58.016 56.100 -0.297 0.000 0.960 64 R CB -0.741 28.803 30.300 -1.261 0.000 0.858 64 R HN 0.407 nan 8.270 nan 0.000 0.439 65 Y N 0.885 121.240 120.300 0.091 0.000 2.163 65 Y HA -0.211 4.339 4.550 0.001 0.000 0.288 65 Y C 2.281 178.163 175.900 -0.029 0.000 1.136 65 Y CA 1.547 59.738 58.100 0.151 0.000 1.147 65 Y CB -0.309 38.164 38.460 0.022 0.000 0.987 65 Y HN 0.099 nan 8.280 nan 0.000 0.509 66 H N -0.157 118.832 119.070 -0.134 0.000 2.462 66 H HA -0.109 4.448 4.556 0.001 0.000 0.292 66 H C 2.417 177.631 175.328 -0.190 0.000 1.049 66 H CA 1.482 57.350 56.048 -0.299 0.000 1.334 66 H CB -0.296 29.375 29.762 -0.151 0.000 1.404 66 H HN 0.424 nan 8.280 nan 0.000 0.544 67 L N 1.222 122.473 121.223 0.047 0.000 2.056 67 L HA -0.139 4.202 4.340 0.001 0.000 0.207 67 L C 2.576 179.449 176.870 0.004 0.000 1.078 67 L CA 1.084 55.955 54.840 0.051 0.000 0.749 67 L CB -0.183 41.965 42.059 0.149 0.000 0.901 67 L HN 0.130 nan 8.230 nan 0.000 0.433 68 V N -2.778 117.166 119.914 0.051 0.000 2.515 68 V HA -0.181 3.939 4.120 0.001 0.000 0.250 68 V C 2.534 178.581 176.094 -0.078 0.000 1.058 68 V CA 1.257 63.564 62.300 0.011 0.000 1.064 68 V CB -0.916 31.028 31.823 0.202 0.000 0.675 68 V HN 0.405 nan 8.190 nan 0.000 0.461 69 R N -0.343 120.042 120.500 -0.192 0.000 2.092 69 R HA -0.039 4.301 4.340 0.001 0.000 0.231 69 R C 2.328 178.550 176.300 -0.129 0.000 1.119 69 R CA 1.688 57.649 56.100 -0.231 0.000 0.970 69 R CB -0.841 29.177 30.300 -0.469 0.000 0.864 69 R HN 0.596 nan 8.270 nan 0.000 0.440 70 C N 0.039 119.280 119.300 -0.099 0.000 2.440 70 C HA -0.020 4.440 4.460 0.001 0.000 0.278 70 C C 2.795 177.754 174.990 -0.052 0.000 1.295 70 C CA 0.242 59.224 59.018 -0.061 0.000 1.738 70 C CB -0.657 27.057 27.740 -0.044 0.000 1.987 70 C HN 0.213 nan 8.230 nan 0.000 0.492 71 V N 1.989 121.866 119.914 -0.062 0.000 2.237 71 V HA -0.288 3.832 4.120 0.001 0.000 0.245 71 V C 2.689 178.749 176.094 -0.057 0.000 1.046 71 V CA 2.424 64.686 62.300 -0.064 0.000 1.007 71 V CB -1.156 30.610 31.823 -0.095 0.000 0.638 71 V HN 0.725 nan 8.190 nan 0.000 0.445 72 Q N 0.197 119.961 119.800 -0.059 0.000 2.439 72 Q HA -0.234 4.107 4.340 0.001 0.000 0.211 72 Q C 1.640 177.622 176.000 -0.031 0.000 0.978 72 Q CA 1.813 57.591 55.803 -0.043 0.000 0.897 72 Q CB -0.247 28.471 28.738 -0.033 0.000 0.956 72 Q HN 0.561 nan 8.270 nan 0.000 0.483 73 E N 0.001 120.181 120.200 -0.035 0.000 2.479 73 E HA 0.146 4.496 4.350 0.001 0.000 0.193 73 E C 0.660 177.250 176.600 -0.017 0.000 1.049 73 E CA 0.705 57.092 56.400 -0.022 0.000 0.870 73 E CB 0.224 29.909 29.700 -0.025 0.000 0.944 73 E HN 0.581 nan 8.360 nan 0.000 0.492 74 G N -0.564 108.223 108.800 -0.021 0.000 2.157 74 G HA2 -0.251 3.709 3.960 0.001 0.000 0.239 74 G HA3 -0.251 3.709 3.960 0.001 0.000 0.239 74 G C 0.421 175.312 174.900 -0.015 0.000 0.982 74 G CA 0.070 45.160 45.100 -0.017 0.000 0.650 74 G HN 0.539 nan 8.290 nan 0.000 0.527 75 A N 0.269 123.079 122.820 -0.017 0.000 2.407 75 A HA 0.745 5.065 4.320 0.001 0.000 0.248 75 A C 0.911 178.491 177.584 -0.006 0.000 1.082 75 A CA 0.929 52.960 52.037 -0.009 0.000 0.785 75 A CB 0.473 19.467 19.000 -0.010 0.000 1.020 75 A HN 1.919 nan 8.150 nan 0.000 0.489 76 S N 0.931 116.634 115.700 0.005 0.000 2.608 76 S HA 0.359 4.830 4.470 0.001 0.000 0.291 76 S C 0.125 174.748 174.600 0.038 0.000 1.146 76 S CA -0.484 57.722 58.200 0.011 0.000 1.043 76 S CB 1.279 64.483 63.200 0.007 0.000 1.037 76 S HN 0.570 nan 8.310 nan 0.000 0.520 77 D N 1.142 121.569 120.400 0.045 0.000 2.203 77 D HA -0.130 4.510 4.640 0.001 0.000 0.199 77 D C 1.726 178.115 176.300 0.148 0.000 0.997 77 D CA 1.368 55.436 54.000 0.113 0.000 0.863 77 D CB -0.053 40.787 40.800 0.066 0.000 0.928 77 D HN 0.623 nan 8.370 nan 0.000 0.458 78 E N 0.590 120.831 120.200 0.068 0.000 2.051 78 E HA -0.165 4.185 4.350 0.001 0.000 0.192 78 E C 2.044 178.697 176.600 0.089 0.000 0.991 78 E CA 0.906 57.342 56.400 0.059 0.000 0.799 78 E CB -0.155 29.557 29.700 0.020 0.000 0.748 78 E HN 0.568 nan 8.360 nan 0.000 0.449 79 E N 0.391 120.631 120.200 0.065 0.000 2.051 79 E HA -0.042 4.308 4.350 0.001 0.000 0.189 79 E C 2.408 179.043 176.600 0.059 0.000 0.979 79 E CA 0.407 56.837 56.400 0.051 0.000 0.803 79 E CB -0.141 29.575 29.700 0.026 0.000 0.761 79 E HN 0.191 nan 8.360 nan 0.000 0.451 80 I N 0.703 121.311 120.570 0.064 0.000 2.151 80 I HA -0.292 3.878 4.170 0.001 0.000 0.243 80 I C 2.207 178.333 176.117 0.015 0.000 1.080 80 I CA 1.375 62.693 61.300 0.030 0.000 1.339 80 I CB -0.251 37.770 38.000 0.034 0.000 1.039 80 I HN 0.031 nan 8.210 nan 0.000 0.409 81 F N 1.073 121.020 119.950 -0.006 0.000 2.293 81 F HA -0.174 4.354 4.527 0.001 0.000 0.300 81 F C 2.471 178.270 175.800 -0.001 0.000 1.086 81 F CA 1.423 59.422 58.000 -0.002 0.000 1.375 81 F CB -0.220 38.778 39.000 -0.004 0.000 1.045 81 F HN 0.068 nan 8.300 nan 0.000 0.516 82 E N -0.458 119.834 120.200 0.153 0.000 2.204 82 E HA -0.172 4.178 4.350 0.001 0.000 0.194 82 E C 2.326 178.947 176.600 0.034 0.000 0.989 82 E CA 0.768 57.221 56.400 0.088 0.000 0.824 82 E CB -0.175 29.562 29.700 0.062 0.000 0.756 82 E HN 0.406 nan 8.360 nan 0.000 0.477 83 A N 1.071 123.894 122.820 0.005 0.000 1.854 83 A HA -0.130 4.191 4.320 0.001 0.000 0.214 83 A C 2.146 179.696 177.584 -0.057 0.000 1.192 83 A CA 0.851 52.871 52.037 -0.027 0.000 0.611 83 A CB -0.653 18.324 19.000 -0.039 0.000 0.832 83 A HN 0.135 nan 8.150 nan 0.000 0.442 84 L N -0.326 120.826 121.223 -0.119 0.000 2.129 84 L HA -0.240 4.101 4.340 0.001 0.000 0.212 84 L C 2.003 178.820 176.870 -0.088 0.000 1.087 84 L CA 1.519 56.260 54.840 -0.166 0.000 0.757 84 L CB -0.817 41.010 42.059 -0.388 0.000 0.896 84 L HN 0.286 nan 8.230 nan 0.000 0.434 85 D N 0.280 120.661 120.400 -0.031 0.000 2.144 85 D HA -0.133 4.508 4.640 0.001 0.000 0.199 85 D C 2.264 178.566 176.300 0.004 0.000 0.984 85 D CA 1.158 55.169 54.000 0.019 0.000 0.834 85 D CB -0.043 40.794 40.800 0.062 0.000 0.955 85 D HN 0.303 nan 8.370 nan 0.000 0.465 86 I N 0.589 121.156 120.570 -0.005 0.000 2.252 86 I HA -0.206 3.964 4.170 0.001 0.000 0.245 86 I C 2.380 178.487 176.117 -0.015 0.000 1.102 86 I CA 0.842 62.138 61.300 -0.007 0.000 1.385 86 I CB -0.227 37.768 38.000 -0.008 0.000 1.064 86 I HN -0.062 nan 8.210 nan 0.000 0.414 87 A N 0.808 123.611 122.820 -0.028 0.000 1.940 87 A HA -0.199 4.121 4.320 0.001 0.000 0.219 87 A C 2.391 179.959 177.584 -0.027 0.000 1.176 87 A CA 1.422 53.439 52.037 -0.034 0.000 0.631 87 A CB -0.769 18.201 19.000 -0.051 0.000 0.814 87 A HN 0.441 nan 8.150 nan 0.000 0.446 88 L N -0.352 120.858 121.223 -0.021 0.000 2.027 88 L HA -0.119 4.221 4.340 0.001 0.000 0.206 88 L C 2.414 179.283 176.870 -0.001 0.000 1.074 88 L CA 1.421 56.256 54.840 -0.008 0.000 0.745 88 L CB -0.198 41.863 42.059 0.003 0.000 0.898 88 L HN 0.275 nan 8.230 nan 0.000 0.433 89 V N -0.876 119.038 119.914 0.001 0.000 2.453 89 V HA -0.200 3.921 4.120 0.001 0.000 0.247 89 V C 2.343 178.436 176.094 -0.002 0.000 1.048 89 V CA 1.254 63.555 62.300 0.003 0.000 1.049 89 V CB 0.119 31.946 31.823 0.006 0.000 0.672 89 V HN 0.256 nan 8.190 nan 0.000 0.457 90 V N 0.797 120.707 119.914 -0.007 0.000 2.346 90 V HA -0.015 4.105 4.120 0.001 0.000 0.244 90 V C 2.604 178.690 176.094 -0.012 0.000 1.037 90 V CA 1.966 64.261 62.300 -0.009 0.000 1.029 90 V CB -1.199 30.617 31.823 -0.012 0.000 0.663 90 V HN 0.560 nan 8.190 nan 0.000 0.454 91 G N -0.675 108.114 108.800 -0.018 0.000 2.403 91 G HA2 0.361 4.321 3.960 0.001 0.000 0.216 91 G HA3 0.361 4.321 3.960 0.001 0.000 0.216 91 G C 0.820 175.710 174.900 -0.016 0.000 1.154 91 G CA 1.018 46.104 45.100 -0.024 0.000 0.784 91 G HN 1.124 nan 8.290 nan 0.000 0.538 92 G N -1.351 107.444 108.800 -0.008 0.000 2.541 92 G HA2 0.017 3.978 3.960 0.001 0.000 0.686 92 G HA3 0.017 3.978 3.960 0.001 0.000 0.686 92 G C 0.741 175.645 174.900 0.007 0.000 1.286 92 G CA 0.235 45.335 45.100 0.000 0.000 0.894 92 G HN 0.484 nan 8.290 nan 0.000 0.575 93 S N -0.314 115.393 115.700 0.012 0.000 2.407 93 S HA -0.242 4.229 4.470 0.001 0.000 0.235 93 S C 2.577 177.194 174.600 0.028 0.000 1.036 93 S CA 2.316 60.528 58.200 0.020 0.000 1.013 93 S CB -0.611 62.600 63.200 0.019 0.000 0.820 93 S HN 1.166 nan 8.310 nan 0.000 0.476 94 I N -0.851 119.733 120.570 0.024 0.000 2.700 94 I HA -0.021 4.149 4.170 0.001 0.000 0.261 94 I C 2.007 178.162 176.117 0.064 0.000 1.219 94 I CA 0.824 62.146 61.300 0.037 0.000 1.463 94 I CB -0.424 37.588 38.000 0.020 0.000 1.092 94 I HN 0.139 nan 8.210 nan 0.000 0.452 95 V N 1.537 121.475 119.914 0.039 0.000 3.129 95 V HA -0.062 4.058 4.120 0.001 0.000 0.259 95 V C 2.282 178.443 176.094 0.112 0.000 1.116 95 V CA 1.079 63.411 62.300 0.052 0.000 1.127 95 V CB -0.240 31.578 31.823 -0.010 0.000 0.742 95 V HN 0.442 nan 8.190 nan 0.000 0.474 96 I N 1.105 121.721 120.570 0.077 0.000 2.145 96 I HA -0.206 3.964 4.170 0.001 0.000 0.244 96 I C -0.157 175.998 176.117 0.063 0.000 1.075 96 I CA 1.988 63.325 61.300 0.062 0.000 1.332 96 I CB -1.607 36.420 38.000 0.045 0.000 1.033 96 I HN 0.381 nan 8.210 nan 0.000 0.410 97 P HA -0.156 nan 4.420 nan 0.000 0.219 97 P C 1.116 178.356 177.300 -0.099 0.000 1.146 97 P CA 1.590 64.679 63.100 -0.018 0.000 0.808 97 P CB -0.098 31.582 31.700 -0.034 0.000 0.779 98 H N -2.331 116.730 119.070 -0.014 0.000 2.512 98 H HA 0.066 4.622 4.556 0.000 0.000 0.279 98 H C 1.646 176.955 175.328 -0.031 0.000 0.999 98 H CA 0.451 56.484 56.048 -0.024 0.000 1.283 98 H CB -0.564 29.183 29.762 -0.025 0.000 1.421 98 H HN 0.002 nan 8.280 nan 0.000 0.554 99 L N 0.584 121.848 121.223 0.069 0.000 2.072 99 L HA -0.025 4.315 4.340 0.001 0.000 0.205 99 L C 2.022 178.901 176.870 0.015 0.000 1.079 99 L CA 1.375 56.221 54.840 0.009 0.000 0.752 99 L CB -0.252 41.812 42.059 0.008 0.000 0.906 99 L HN 0.026 nan 8.230 nan 0.000 0.436 100 R N -0.688 119.825 120.500 0.021 0.000 2.080 100 R HA -0.180 4.161 4.340 0.001 0.000 0.236 100 R C 2.301 178.614 176.300 0.022 0.000 1.137 100 R CA 2.028 58.144 56.100 0.027 0.000 0.943 100 R CB -0.437 29.866 30.300 0.006 0.000 0.846 100 R HN 0.336 nan 8.270 nan 0.000 0.431 101 R N 0.263 120.755 120.500 -0.014 0.000 2.096 101 R HA -0.082 4.258 4.340 0.001 0.000 0.235 101 R C 2.370 178.691 176.300 0.035 0.000 1.127 101 R CA 1.310 57.400 56.100 -0.017 0.000 0.968 101 R CB -0.416 29.830 30.300 -0.091 0.000 0.861 101 R HN 0.245 nan 8.270 nan 0.000 0.440 102 A N 0.825 123.662 122.820 0.030 0.000 1.877 102 A HA -0.134 4.187 4.320 0.001 0.000 0.216 102 A C 2.378 180.022 177.584 0.100 0.000 1.186 102 A CA 1.557 53.632 52.037 0.064 0.000 0.620 102 A CB -0.680 18.314 19.000 -0.010 0.000 0.822 102 A HN 0.107 nan 8.150 nan 0.000 0.443 103 V N 0.054 120.016 119.914 0.081 0.000 2.233 103 V HA -0.229 3.892 4.120 0.001 0.000 0.247 103 V C 2.883 179.047 176.094 0.116 0.000 1.050 103 V CA 2.169 64.554 62.300 0.141 0.000 1.010 103 V CB -1.668 30.275 31.823 0.199 0.000 0.637 103 V HN 0.618 nan 8.190 nan 0.000 0.444 104 G N -1.176 107.685 108.800 0.103 0.000 2.475 104 G HA2 -0.341 3.619 3.960 0.001 0.000 0.220 104 G HA3 -0.341 3.619 3.960 0.001 0.000 0.220 104 G C 1.532 176.509 174.900 0.129 0.000 1.125 104 G CA 1.215 46.371 45.100 0.093 0.000 0.755 104 G HN 0.501 nan 8.290 nan 0.000 0.565 105 F N 0.500 120.440 119.950 -0.018 0.000 2.335 105 F HA 0.233 4.760 4.527 0.001 0.000 0.296 105 F C 2.155 177.940 175.800 -0.024 0.000 1.091 105 F CA 0.416 58.397 58.000 -0.031 0.000 1.399 105 F CB -0.176 38.781 39.000 -0.071 0.000 1.067 105 F HN 0.098 nan 8.300 nan 0.000 0.520 106 L N 1.349 122.543 121.223 -0.048 0.000 2.017 106 L HA -0.159 4.181 4.340 0.001 0.000 0.208 106 L C 2.465 179.253 176.870 -0.136 0.000 1.073 106 L CA 2.471 57.236 54.840 -0.125 0.000 0.745 106 L CB -1.245 40.827 42.059 0.021 0.000 0.894 106 L HN 0.410 nan 8.230 nan 0.000 0.432 107 E N -0.814 119.351 120.200 -0.058 0.000 2.106 107 E HA -0.310 4.041 4.350 0.001 0.000 0.192 107 E C 1.970 178.510 176.600 -0.099 0.000 0.984 107 E CA 1.324 57.690 56.400 -0.056 0.000 0.806 107 E CB -0.818 28.874 29.700 -0.015 0.000 0.750 107 E HN 0.737 nan 8.360 nan 0.000 0.458 108 E N 0.953 121.085 120.200 -0.112 0.000 2.267 108 E HA -0.179 4.171 4.350 0.001 0.000 0.197 108 E C 2.028 178.498 176.600 -0.217 0.000 0.998 108 E CA 0.881 57.209 56.400 -0.120 0.000 0.830 108 E CB 0.015 29.676 29.700 -0.066 0.000 0.751 108 E HN 0.417 nan 8.360 nan 0.000 0.491 109 L N -0.336 120.695 121.223 -0.320 0.000 2.145 109 L HA 0.043 4.383 4.340 0.001 0.000 0.201 109 L C 2.309 179.043 176.870 -0.228 0.000 1.075 109 L CA 0.183 54.806 54.840 -0.361 0.000 0.773 109 L CB -0.246 41.529 42.059 -0.474 0.000 0.936 109 L HN -0.073 nan 8.230 nan 0.000 0.451 110 R N 0.495 120.894 120.500 -0.169 0.000 2.357 110 R HA -0.100 4.240 4.340 0.001 0.000 0.202 110 R C 1.370 177.614 176.300 -0.093 0.000 1.047 110 R CA 0.585 56.618 56.100 -0.112 0.000 1.034 110 R CB -0.315 29.938 30.300 -0.079 0.000 0.875 110 R HN 0.311 nan 8.270 nan 0.000 0.473 111 E N -0.654 119.484 120.200 -0.105 0.000 2.473 111 E HA 0.169 4.520 4.350 0.001 0.000 0.204 111 E C 1.443 177.994 176.600 -0.081 0.000 0.994 111 E CA 0.289 56.643 56.400 -0.077 0.000 0.945 111 E CB 0.330 29.992 29.700 -0.063 0.000 0.990 111 E HN 0.118 nan 8.360 nan 0.000 0.493 112 M N -0.012 119.517 119.600 -0.118 0.000 2.556 112 M HA 0.046 4.526 4.480 0.001 0.000 0.264 112 M C 1.568 177.808 176.300 -0.101 0.000 1.163 112 M CA 0.847 56.076 55.300 -0.118 0.000 1.186 112 M CB 0.029 32.512 32.600 -0.194 0.000 1.321 112 M HN 0.090 nan 8.290 nan 0.000 0.485 113 E N 0.513 120.646 120.200 -0.112 0.000 2.515 113 E HA -0.181 4.169 4.350 0.001 0.000 0.201 113 E C 1.394 177.958 176.600 -0.059 0.000 1.071 113 E CA 0.781 57.130 56.400 -0.084 0.000 0.880 113 E CB -0.297 29.351 29.700 -0.087 0.000 0.828 113 E HN 0.157 nan 8.360 nan 0.000 0.540 114 K N 1.002 121.368 120.400 -0.058 0.000 2.487 114 K HA 0.051 4.371 4.320 0.001 0.000 0.192 114 K C 0.607 177.187 176.600 -0.032 0.000 1.027 114 K CA 0.479 56.741 56.287 -0.042 0.000 1.054 114 K CB 0.245 32.720 32.500 -0.041 0.000 0.824 114 K HN 0.158 nan 8.250 nan 0.000 0.510 115 N N -1.226 117.454 118.700 -0.034 0.000 2.028 115 N HA 0.118 4.858 4.740 0.001 0.000 0.230 115 N C -0.103 175.394 175.510 -0.021 0.000 1.354 115 N CA 0.591 53.628 53.050 -0.023 0.000 0.855 115 N CB 1.382 39.858 38.487 -0.018 0.000 1.111 115 N HN 0.198 nan 8.380 nan 0.000 0.480 116 G N 0.000 108.781 108.800 -0.032 0.000 5.446 116 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 116 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 116 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 116 G HN 0.000 nan 8.290 nan 0.000 0.925