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 2fio_1_B DATA FIRST_RESID 2 DATA SEQUENCE PKTQRGIYHN LKESEYVASN TDVTFFFSSE LYLNKFLDGY QEYRKKFNKK DATA SEQUENCE IERVAVTPWN MDMLADITFY SEVEKRGFHA WLKGDNATWR EVHVYALRIM DATA SEQUENCE TKPNTLDWSR IQK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.171 177.300 -0.215 0.000 1.155 2 P CA 0.000 63.055 63.100 -0.075 0.000 0.800 2 P CB 0.000 31.675 31.700 -0.042 0.000 0.726 3 K N 2.289 122.460 120.400 -0.382 0.000 2.276 3 K HA 0.446 4.767 4.320 0.001 0.000 0.283 3 K C 0.304 176.729 176.600 -0.292 0.000 1.044 3 K CA 0.132 56.035 56.287 -0.639 0.000 0.944 3 K CB 0.795 32.870 32.500 -0.708 0.000 1.012 3 K HN 0.403 nan 8.250 nan 0.000 0.472 4 T N 0.459 114.881 114.554 -0.219 0.000 2.652 4 T HA -0.073 4.278 4.350 0.001 0.000 0.319 4 T C 1.277 175.925 174.700 -0.086 0.000 1.029 4 T CA -0.148 61.899 62.100 -0.088 0.000 0.990 4 T CB 0.732 69.588 68.868 -0.020 0.000 1.098 4 T HN 0.759 nan 8.240 nan 0.000 0.520 5 Q N -0.279 119.494 119.800 -0.045 0.000 2.020 5 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 5 Q C 2.384 178.366 176.000 -0.030 0.000 0.982 5 Q CA 1.063 56.845 55.803 -0.035 0.000 0.838 5 Q CB -0.054 28.672 28.738 -0.020 0.000 0.899 5 Q HN 0.464 nan 8.270 nan 0.000 0.423 6 R N -0.685 119.802 120.500 -0.022 0.000 2.241 6 R HA -0.054 4.286 4.340 0.001 0.000 0.224 6 R C 0.989 177.288 176.300 -0.002 0.000 1.101 6 R CA 0.993 57.086 56.100 -0.012 0.000 0.995 6 R CB -0.553 29.740 30.300 -0.013 0.000 0.870 6 R HN 0.510 nan 8.270 nan 0.000 0.463 7 G N 0.988 109.768 108.800 -0.035 0.000 2.356 7 G HA2 -0.210 3.751 3.960 0.001 0.000 0.233 7 G HA3 -0.210 3.751 3.960 0.001 0.000 0.233 7 G C -0.495 174.426 174.900 0.034 0.000 1.105 7 G CA -0.446 44.642 45.100 -0.021 0.000 0.861 7 G HN 0.133 nan 8.290 nan 0.000 0.493 8 I N 0.339 120.848 120.570 -0.101 0.000 2.441 8 I HA 0.575 4.746 4.170 0.001 0.000 0.295 8 I C -0.391 175.596 176.117 -0.216 0.000 0.994 8 I CA -2.192 59.062 61.300 -0.077 0.000 1.144 8 I CB 1.367 39.250 38.000 -0.195 0.000 1.314 8 I HN 0.151 nan 8.210 nan 0.000 0.445 9 Y N 5.070 125.311 120.300 -0.098 0.000 2.593 9 Y HA 0.286 4.836 4.550 0.001 0.000 0.331 9 Y C 1.398 177.233 175.900 -0.107 0.000 0.986 9 Y CA -0.368 57.687 58.100 -0.075 0.000 1.262 9 Y CB 0.268 38.706 38.460 -0.036 0.000 1.098 9 Y HN 0.522 nan 8.280 nan 0.000 0.506 10 H N 0.966 120.102 119.070 0.110 0.000 2.521 10 H HA -0.079 4.478 4.556 0.001 0.000 0.286 10 H C 0.315 175.682 175.328 0.065 0.000 1.034 10 H CA 0.856 56.950 56.048 0.077 0.000 1.278 10 H CB 0.283 30.064 29.762 0.032 0.000 1.386 10 H HN 0.461 nan 8.280 nan 0.000 0.567 11 N N 1.050 119.847 118.700 0.162 0.000 3.091 11 N HA 0.035 4.775 4.740 0.001 0.000 0.255 11 N C 0.722 176.244 175.510 0.021 0.000 1.204 11 N CA -0.188 52.904 53.050 0.070 0.000 0.990 11 N CB 0.083 38.603 38.487 0.054 0.000 1.260 11 N HN -0.140 nan 8.380 nan 0.000 0.502 12 L N 1.740 122.956 121.223 -0.012 0.000 2.151 12 L HA -0.234 4.107 4.340 0.001 0.000 0.215 12 L C 2.272 178.946 176.870 -0.327 0.000 1.084 12 L CA 1.554 56.358 54.840 -0.060 0.000 0.764 12 L CB -0.665 41.408 42.059 0.023 0.000 0.891 12 L HN 0.597 nan 8.230 nan 0.000 0.435 13 K N 0.512 120.573 120.400 -0.565 0.000 2.211 13 K HA -0.188 4.133 4.320 0.001 0.000 0.204 13 K C 1.161 177.535 176.600 -0.376 0.000 1.047 13 K CA 1.599 57.415 56.287 -0.784 0.000 0.935 13 K CB 0.077 32.236 32.500 -0.568 0.000 0.728 13 K HN 0.633 nan 8.250 nan 0.000 0.452 14 E N 0.153 120.248 120.200 -0.174 0.000 2.736 14 E HA 0.084 4.434 4.350 0.001 0.000 0.208 14 E C -0.543 176.012 176.600 -0.075 0.000 0.996 14 E CA -0.389 55.982 56.400 -0.048 0.000 1.104 14 E CB 0.729 30.458 29.700 0.050 0.000 1.111 14 E HN -0.032 nan 8.360 nan 0.000 0.455 15 S N 1.010 116.536 115.700 -0.289 0.000 2.632 15 S HA 0.079 4.550 4.470 0.001 0.000 0.271 15 S C 0.812 175.010 174.600 -0.670 0.000 1.260 15 S CA -0.295 57.337 58.200 -0.947 0.000 1.010 15 S CB 1.186 64.049 63.200 -0.561 0.000 0.965 15 S HN 0.481 nan 8.310 nan 0.000 0.534 16 E N 1.042 120.624 120.200 -1.030 0.000 2.489 16 E HA 0.093 4.444 4.350 0.001 0.000 0.204 16 E C -0.869 175.524 176.600 -0.345 0.000 1.006 16 E CA -0.062 56.029 56.400 -0.514 0.000 0.936 16 E CB -0.109 29.342 29.700 -0.415 0.000 1.002 16 E HN 0.592 nan 8.360 nan 0.000 0.488 17 Y N 1.789 121.954 120.300 -0.225 0.000 2.600 17 Y HA 0.364 4.914 4.550 0.001 0.000 0.351 17 Y C -0.315 175.555 175.900 -0.050 0.000 1.042 17 Y CA -1.121 56.919 58.100 -0.099 0.000 1.333 17 Y CB 0.684 39.127 38.460 -0.029 0.000 1.172 17 Y HN -0.157 nan 8.280 nan 0.000 0.517 18 V N 2.695 122.610 119.914 0.002 0.000 2.588 18 V HA 0.859 4.979 4.120 0.001 0.000 0.304 18 V C -0.216 175.820 176.094 -0.096 0.000 1.042 18 V CA -1.131 61.065 62.300 -0.174 0.000 0.877 18 V CB 1.746 33.289 31.823 -0.466 0.000 0.996 18 V HN 0.731 nan 8.190 nan 0.000 0.425 19 A N 3.152 125.968 122.820 -0.006 0.000 2.355 19 A HA 0.964 5.285 4.320 0.001 0.000 0.324 19 A C -0.355 177.342 177.584 0.187 0.000 1.117 19 A CA -0.494 51.624 52.037 0.135 0.000 0.785 19 A CB 1.981 21.129 19.000 0.247 0.000 1.254 19 A HN 0.907 nan 8.150 nan 0.000 0.453 20 S N -0.401 115.458 115.700 0.264 0.000 2.579 20 S HA 0.499 4.970 4.470 0.001 0.000 0.272 20 S C -0.261 174.143 174.600 -0.327 0.000 1.141 20 S CA -0.114 58.100 58.200 0.025 0.000 0.843 20 S CB 1.109 64.223 63.200 -0.143 0.000 1.122 20 S HN 1.058 nan 8.310 nan 0.000 0.468 21 N N 0.529 118.670 118.700 -0.931 0.000 2.291 21 N HA 0.160 4.900 4.740 0.001 0.000 0.244 21 N C 0.542 175.712 175.510 -0.567 0.000 1.216 21 N CA 0.367 52.798 53.050 -1.032 0.000 0.879 21 N CB 0.572 37.953 38.487 -1.844 0.000 1.167 21 N HN 0.917 nan 8.380 nan 0.000 0.515 22 T N -3.804 110.515 114.554 -0.392 0.000 9.545 22 T HA -0.298 4.053 4.350 0.001 0.000 0.344 22 T C 0.578 175.134 174.700 -0.240 0.000 1.908 22 T CA 1.631 63.584 62.100 -0.244 0.000 3.011 22 T CB -1.765 66.994 68.868 -0.182 0.000 2.298 22 T HN 0.307 nan 8.240 nan 0.000 0.992 23 D N 1.039 121.235 120.400 -0.340 0.000 2.369 23 D HA 0.346 4.986 4.640 0.001 0.000 0.231 23 D C 1.189 177.219 176.300 -0.450 0.000 0.967 23 D CA 1.594 55.383 54.000 -0.351 0.000 0.905 23 D CB 1.029 41.627 40.800 -0.337 0.000 1.044 23 D HN 0.896 nan 8.370 nan 0.000 0.487 24 V N -1.730 117.868 119.914 -0.528 0.000 3.102 24 V HA 0.781 4.902 4.120 0.001 0.000 0.312 24 V C -0.597 175.268 176.094 -0.382 0.000 1.135 24 V CA -0.586 61.448 62.300 -0.444 0.000 1.022 24 V CB 2.085 33.590 31.823 -0.529 0.000 1.056 24 V HN -0.132 nan 8.190 nan 0.000 0.436 25 T N 2.409 116.795 114.554 -0.279 0.000 2.928 25 T HA 0.618 4.968 4.350 0.001 0.000 0.296 25 T C -0.956 173.510 174.700 -0.391 0.000 1.000 25 T CA 0.008 61.930 62.100 -0.298 0.000 0.989 25 T CB 1.068 69.740 68.868 -0.326 0.000 1.005 25 T HN 0.566 nan 8.240 nan 0.000 0.442 26 F N 2.194 121.874 119.950 -0.450 0.000 2.420 26 F HA 0.574 5.102 4.527 0.001 0.000 0.342 26 F C -0.268 175.086 175.800 -0.742 0.000 1.113 26 F CA -1.202 56.264 58.000 -0.891 0.000 1.059 26 F CB 1.084 39.125 39.000 -1.598 0.000 1.128 26 F HN 0.453 nan 8.300 nan 0.000 0.475 27 F N 3.220 122.981 119.950 -0.316 0.000 2.415 27 F HA 0.423 4.950 4.527 0.001 0.000 0.348 27 F C -0.425 175.276 175.800 -0.164 0.000 1.119 27 F CA -0.736 57.193 58.000 -0.119 0.000 1.069 27 F CB 0.762 39.733 39.000 -0.048 0.000 1.124 27 F HN 0.183 nan 8.300 nan 0.000 0.472 28 F N 0.326 120.363 119.950 0.146 0.000 2.450 28 F HA 0.315 4.843 4.527 0.001 0.000 0.328 28 F C 1.357 177.287 175.800 0.215 0.000 1.068 28 F CA -0.734 57.371 58.000 0.177 0.000 1.007 28 F CB 1.572 40.649 39.000 0.128 0.000 1.251 28 F HN 0.435 nan 8.300 nan 0.000 0.492 29 S N -1.014 114.924 115.700 0.396 0.000 2.503 29 S HA 0.165 4.636 4.470 0.001 0.000 0.217 29 S C 0.159 174.981 174.600 0.369 0.000 0.999 29 S CA 0.464 58.850 58.200 0.309 0.000 0.914 29 S CB -0.386 62.922 63.200 0.179 0.000 0.782 29 S HN 0.618 nan 8.310 nan 0.000 0.520 30 S N -0.393 115.457 115.700 0.251 0.000 2.562 30 S HA 0.438 4.909 4.470 0.001 0.000 0.274 30 S C 0.087 174.333 174.600 -0.589 0.000 1.160 30 S CA -0.637 57.514 58.200 -0.081 0.000 0.933 30 S CB 1.503 64.491 63.200 -0.353 0.000 1.100 30 S HN 0.155 nan 8.310 nan 0.000 0.468 31 E N 1.401 120.694 120.200 -1.513 0.000 2.208 31 E HA -0.208 4.143 4.350 0.001 0.000 0.202 31 E C 1.535 177.828 176.600 -0.513 0.000 1.014 31 E CA 1.570 57.266 56.400 -1.173 0.000 0.819 31 E CB -0.081 29.044 29.700 -0.958 0.000 0.735 31 E HN 0.724 nan 8.360 nan 0.000 0.469 32 L N -0.081 120.905 121.223 -0.396 0.000 1.970 32 L HA -0.238 4.103 4.340 0.001 0.000 0.212 32 L C 2.244 179.074 176.870 -0.066 0.000 1.071 32 L CA 1.682 56.392 54.840 -0.217 0.000 0.751 32 L CB -0.451 41.469 42.059 -0.231 0.000 0.889 32 L HN 0.279 nan 8.230 nan 0.000 0.432 33 Y N -0.361 119.878 120.300 -0.101 0.000 2.207 33 Y HA -0.291 4.259 4.550 0.001 0.000 0.287 33 Y C 2.518 178.319 175.900 -0.165 0.000 1.156 33 Y CA 0.708 58.808 58.100 -0.000 0.000 1.182 33 Y CB -0.966 37.594 38.460 0.167 0.000 0.979 33 Y HN 0.221 nan 8.280 nan 0.000 0.521 34 L N 0.547 121.567 121.223 -0.338 0.000 2.079 34 L HA -0.248 4.093 4.340 0.001 0.000 0.210 34 L C 1.459 178.014 176.870 -0.524 0.000 1.081 34 L CA 2.064 56.264 54.840 -1.067 0.000 0.752 34 L CB -0.605 41.029 42.059 -0.709 0.000 0.896 34 L HN 0.271 nan 8.230 nan 0.000 0.433 35 N N 0.094 118.649 118.700 -0.242 0.000 2.395 35 N HA -0.129 4.612 4.740 0.001 0.000 0.175 35 N C 1.719 177.235 175.510 0.010 0.000 1.029 35 N CA 0.596 53.591 53.050 -0.092 0.000 0.897 35 N CB 0.038 38.476 38.487 -0.082 0.000 0.991 35 N HN 0.363 nan 8.380 nan 0.000 0.441 36 K N 0.222 120.644 120.400 0.037 0.000 2.097 36 K HA -0.106 4.215 4.320 0.001 0.000 0.206 36 K C 1.870 178.570 176.600 0.167 0.000 1.049 36 K CA 0.910 57.255 56.287 0.096 0.000 0.933 36 K CB -0.098 32.461 32.500 0.098 0.000 0.717 36 K HN 0.064 nan 8.250 nan 0.000 0.442 37 F N 1.018 120.960 119.950 -0.014 0.000 2.039 37 F HA -0.134 4.393 4.527 0.001 0.000 0.294 37 F C 1.713 177.697 175.800 0.308 0.000 1.130 37 F CA 1.270 59.330 58.000 0.101 0.000 1.189 37 F CB -0.224 38.810 39.000 0.057 0.000 0.983 37 F HN -0.095 nan 8.300 nan 0.000 0.471 38 L N 0.212 121.548 121.223 0.189 0.000 2.187 38 L HA -0.249 4.092 4.340 0.001 0.000 0.213 38 L C 1.669 178.640 176.870 0.168 0.000 1.100 38 L CA 1.416 56.385 54.840 0.214 0.000 0.765 38 L CB -0.651 41.514 42.059 0.176 0.000 0.904 38 L HN 0.282 nan 8.230 nan 0.000 0.437 39 D N -0.986 119.474 120.400 0.099 0.000 2.305 39 D HA -0.008 4.632 4.640 0.001 0.000 0.206 39 D C 1.838 178.143 176.300 0.008 0.000 0.974 39 D CA 1.116 55.136 54.000 0.033 0.000 0.871 39 D CB 0.395 41.218 40.800 0.038 0.000 0.947 39 D HN 0.355 nan 8.370 nan 0.000 0.516 40 G N 0.177 109.050 108.800 0.121 0.000 3.192 40 G HA2 -0.030 3.931 3.960 0.001 0.000 0.239 40 G HA3 -0.030 3.931 3.960 0.001 0.000 0.239 40 G C 1.218 175.999 174.900 -0.198 0.000 1.084 40 G CA -0.185 44.972 45.100 0.096 0.000 0.784 40 G HN 0.281 nan 8.290 nan 0.000 0.540 41 Y N 0.374 120.521 120.300 -0.254 0.000 2.184 41 Y HA 0.047 4.598 4.550 0.001 0.000 0.290 41 Y C 2.477 178.234 175.900 -0.237 0.000 1.129 41 Y CA 1.426 59.250 58.100 -0.460 0.000 1.144 41 Y CB -0.396 37.748 38.460 -0.526 0.000 0.995 41 Y HN 0.189 nan 8.280 nan 0.000 0.513 42 Q N 0.499 119.779 119.800 -0.865 0.000 2.197 42 Q HA -0.242 4.099 4.340 0.001 0.000 0.207 42 Q C 2.229 178.099 176.000 -0.218 0.000 0.984 42 Q CA 2.028 57.545 55.803 -0.476 0.000 0.869 42 Q CB -0.176 28.225 28.738 -0.561 0.000 0.906 42 Q HN 0.774 nan 8.270 nan 0.000 0.426 43 E N -0.617 119.447 120.200 -0.227 0.000 2.170 43 E HA -0.166 4.185 4.350 0.001 0.000 0.191 43 E C 1.469 178.001 176.600 -0.112 0.000 0.981 43 E CA 0.289 56.608 56.400 -0.135 0.000 0.830 43 E CB 0.040 29.675 29.700 -0.109 0.000 0.775 43 E HN 0.371 nan 8.360 nan 0.000 0.470 44 Y N 1.750 121.850 120.300 -0.334 0.000 2.242 44 Y HA -0.090 4.461 4.550 0.001 0.000 0.291 44 Y C 2.085 177.945 175.900 -0.067 0.000 1.137 44 Y CA 1.481 59.389 58.100 -0.320 0.000 1.181 44 Y CB 0.118 38.098 38.460 -0.800 0.000 0.989 44 Y HN -0.040 nan 8.280 nan 0.000 0.527 45 R N 0.160 120.663 120.500 0.005 0.000 2.096 45 R HA -0.161 4.179 4.340 0.001 0.000 0.235 45 R C 2.076 178.398 176.300 0.036 0.000 1.127 45 R CA 1.639 57.772 56.100 0.055 0.000 0.968 45 R CB -0.284 30.073 30.300 0.094 0.000 0.861 45 R HN 0.374 nan 8.270 nan 0.000 0.440 46 K N 0.936 121.325 120.400 -0.019 0.000 1.984 46 K HA -0.129 4.192 4.320 0.001 0.000 0.209 46 K C 2.168 178.737 176.600 -0.051 0.000 1.046 46 K CA 1.054 57.327 56.287 -0.023 0.000 0.934 46 K CB -0.173 32.305 32.500 -0.038 0.000 0.717 46 K HN 0.036 nan 8.250 nan 0.000 0.438 47 K N 0.572 120.904 120.400 -0.114 0.000 2.044 47 K HA -0.207 4.113 4.320 0.001 0.000 0.210 47 K C 2.089 178.572 176.600 -0.194 0.000 1.049 47 K CA 1.525 57.713 56.287 -0.165 0.000 0.927 47 K CB -0.209 32.154 32.500 -0.228 0.000 0.713 47 K HN 0.036 nan 8.250 nan 0.000 0.443 48 F N 1.873 121.584 119.950 -0.398 0.000 2.075 48 F HA -0.217 4.311 4.527 0.001 0.000 0.297 48 F C 1.700 177.432 175.800 -0.112 0.000 1.113 48 F CA 2.120 59.943 58.000 -0.295 0.000 1.218 48 F CB -0.283 38.559 39.000 -0.262 0.000 0.984 48 F HN 0.157 nan 8.300 nan 0.000 0.472 49 N N 0.151 118.954 118.700 0.172 0.000 2.223 49 N HA -0.184 4.557 4.740 0.001 0.000 0.185 49 N C 1.746 177.246 175.510 -0.016 0.000 1.016 49 N CA 1.217 54.333 53.050 0.110 0.000 0.863 49 N CB -0.303 38.260 38.487 0.127 0.000 0.983 49 N HN 0.301 nan 8.380 nan 0.000 0.429 50 K N 1.289 121.661 120.400 -0.047 0.000 2.057 50 K HA -0.125 4.195 4.320 0.001 0.000 0.207 50 K C 1.869 178.411 176.600 -0.096 0.000 1.049 50 K CA 1.237 57.487 56.287 -0.060 0.000 0.931 50 K CB 0.016 32.481 32.500 -0.059 0.000 0.714 50 K HN 0.025 nan 8.250 nan 0.000 0.440 51 K N 0.451 120.754 120.400 -0.161 0.000 2.025 51 K HA -0.078 4.243 4.320 0.001 0.000 0.207 51 K C 2.145 178.622 176.600 -0.205 0.000 1.049 51 K CA 1.215 57.384 56.287 -0.195 0.000 0.933 51 K CB 0.005 32.339 32.500 -0.277 0.000 0.714 51 K HN 0.123 nan 8.250 nan 0.000 0.438 52 I N 1.561 121.962 120.570 -0.282 0.000 2.226 52 I HA -0.237 3.933 4.170 0.001 0.000 0.245 52 I C 2.122 178.195 176.117 -0.074 0.000 1.100 52 I CA 1.470 62.656 61.300 -0.190 0.000 1.374 52 I CB -0.789 37.123 38.000 -0.146 0.000 1.057 52 I HN 0.376 nan 8.210 nan 0.000 0.413 53 E N 0.600 120.768 120.200 -0.054 0.000 2.267 53 E HA -0.221 4.130 4.350 0.001 0.000 0.197 53 E C 2.150 178.732 176.600 -0.031 0.000 0.998 53 E CA 0.837 57.222 56.400 -0.026 0.000 0.830 53 E CB 0.083 29.771 29.700 -0.021 0.000 0.751 53 E HN 0.473 nan 8.360 nan 0.000 0.491 54 R N -0.488 119.985 120.500 -0.045 0.000 2.200 54 R HA -0.020 4.321 4.340 0.001 0.000 0.208 54 R C 2.205 178.488 176.300 -0.028 0.000 1.033 54 R CA 0.496 56.574 56.100 -0.036 0.000 1.000 54 R CB 0.259 30.534 30.300 -0.042 0.000 0.906 54 R HN 0.042 nan 8.270 nan 0.000 0.462 55 V N 0.334 120.231 119.914 -0.030 0.000 2.426 55 V HA 0.146 4.267 4.120 0.001 0.000 0.242 55 V C 0.816 176.908 176.094 -0.003 0.000 1.036 55 V CA 1.189 63.480 62.300 -0.015 0.000 1.044 55 V CB 0.069 31.883 31.823 -0.015 0.000 0.688 55 V HN 0.316 nan 8.190 nan 0.000 0.462 56 A N -0.920 121.900 122.820 0.000 0.000 2.589 56 A HA 0.682 5.003 4.320 0.001 0.000 0.296 56 A C -1.371 176.215 177.584 0.004 0.000 1.062 56 A CA -0.336 51.706 52.037 0.008 0.000 0.686 56 A CB 1.725 20.743 19.000 0.029 0.000 1.282 56 A HN -0.072 nan 8.150 nan 0.000 0.404 57 V N 2.046 121.954 119.914 -0.011 0.000 2.439 57 V HA 0.773 4.894 4.120 0.001 0.000 0.282 57 V C 0.440 176.501 176.094 -0.055 0.000 1.039 57 V CA 0.560 62.843 62.300 -0.029 0.000 0.913 57 V CB 1.476 33.275 31.823 -0.040 0.000 0.983 57 V HN 1.310 nan 8.190 nan 0.000 0.460 58 T N 2.315 116.817 114.554 -0.086 0.000 2.864 58 T HA 0.531 4.882 4.350 0.001 0.000 0.299 58 T C -2.244 172.240 174.700 -0.360 0.000 1.166 58 T CA -1.286 60.681 62.100 -0.223 0.000 1.007 58 T CB 2.018 70.805 68.868 -0.136 0.000 1.219 58 T HN 0.449 nan 8.240 nan 0.000 0.506 59 P HA 0.192 nan 4.420 nan 0.000 0.249 59 P C -0.625 176.380 177.300 -0.492 0.000 1.241 59 P CA -0.227 62.477 63.100 -0.660 0.000 0.781 59 P CB -0.078 31.105 31.700 -0.862 0.000 1.088 60 W N 0.955 122.268 121.300 0.021 0.000 2.359 60 W HA 0.338 4.999 4.660 0.001 0.000 0.344 60 W C 0.769 177.308 176.519 0.034 0.000 1.170 60 W CA -1.114 56.245 57.345 0.023 0.000 1.296 60 W CB 0.491 29.968 29.460 0.028 0.000 1.197 60 W HN -0.166 nan 8.180 nan 0.000 0.618 61 N N 2.650 121.540 118.700 0.317 0.000 2.546 61 N HA 0.172 4.912 4.740 0.001 0.000 0.238 61 N C 0.202 175.810 175.510 0.162 0.000 0.984 61 N CA -0.343 52.817 53.050 0.184 0.000 0.935 61 N CB 0.434 38.998 38.487 0.129 0.000 1.122 61 N HN 0.513 nan 8.380 nan 0.000 0.510 62 M N 1.464 121.173 119.600 0.183 0.000 2.505 62 M HA 0.027 4.507 4.480 0.001 0.000 0.230 62 M C 0.288 176.614 176.300 0.043 0.000 1.153 62 M CA -0.124 55.268 55.300 0.153 0.000 0.997 62 M CB -0.038 32.742 32.600 0.299 0.000 1.606 62 M HN 0.445 nan 8.290 nan 0.000 0.481 63 D N 1.635 122.074 120.400 0.066 0.000 2.126 63 D HA -0.235 4.406 4.640 0.001 0.000 0.190 63 D C 1.740 178.071 176.300 0.051 0.000 1.001 63 D CA 1.596 55.631 54.000 0.059 0.000 0.841 63 D CB -0.165 40.705 40.800 0.116 0.000 0.949 63 D HN 0.306 nan 8.370 nan 0.000 0.446 64 M N 0.448 120.095 119.600 0.078 0.000 2.106 64 M HA -0.141 4.340 4.480 0.001 0.000 0.259 64 M C 1.896 178.230 176.300 0.058 0.000 1.068 64 M CA 1.099 56.481 55.300 0.136 0.000 1.100 64 M CB -0.549 32.108 32.600 0.095 0.000 1.351 64 M HN 0.090 nan 8.290 nan 0.000 0.404 65 L N 0.346 121.528 121.223 -0.068 0.000 2.083 65 L HA -0.001 4.340 4.340 0.001 0.000 0.209 65 L C 2.300 178.973 176.870 -0.329 0.000 1.083 65 L CA 2.194 56.946 54.840 -0.146 0.000 0.752 65 L CB -1.396 40.625 42.059 -0.064 0.000 0.899 65 L HN 0.364 nan 8.230 nan 0.000 0.433 66 A N -0.816 121.627 122.820 -0.629 0.000 1.902 66 A HA -0.208 4.113 4.320 0.001 0.000 0.217 66 A C 1.972 179.593 177.584 0.061 0.000 1.181 66 A CA 1.788 53.386 52.037 -0.732 0.000 0.623 66 A CB -0.801 17.884 19.000 -0.526 0.000 0.818 66 A HN 0.506 nan 8.150 nan 0.000 0.443 67 D N 0.207 120.705 120.400 0.164 0.000 2.123 67 D HA -0.136 4.505 4.640 0.001 0.000 0.196 67 D C 1.847 178.412 176.300 0.441 0.000 0.992 67 D CA 1.319 55.540 54.000 0.368 0.000 0.833 67 D CB -0.352 40.742 40.800 0.488 0.000 0.954 67 D HN 0.559 nan 8.370 nan 0.000 0.455 68 I N 0.611 121.383 120.570 0.337 0.000 2.286 68 I HA -0.198 3.973 4.170 0.001 0.000 0.245 68 I C 2.208 178.511 176.117 0.310 0.000 1.104 68 I CA 1.012 62.519 61.300 0.345 0.000 1.397 68 I CB -0.548 37.535 38.000 0.139 0.000 1.072 68 I HN -0.037 nan 8.210 nan 0.000 0.417 69 T N 1.281 116.006 114.554 0.285 0.000 2.708 69 T HA -0.199 4.152 4.350 0.001 0.000 0.266 69 T C 1.739 176.592 174.700 0.256 0.000 1.037 69 T CA 1.470 63.779 62.100 0.349 0.000 1.146 69 T CB -0.462 68.698 68.868 0.487 0.000 0.865 69 T HN 0.178 nan 8.240 nan 0.000 0.435 70 F N 1.215 121.150 119.950 -0.025 0.000 2.095 70 F HA -0.108 4.420 4.527 0.001 0.000 0.298 70 F C 2.203 177.979 175.800 -0.040 0.000 1.104 70 F CA 0.585 58.407 58.000 -0.296 0.000 1.232 70 F CB -0.956 37.854 39.000 -0.318 0.000 0.987 70 F HN 0.174 nan 8.300 nan 0.000 0.475 71 Y N 0.903 121.148 120.300 -0.092 0.000 2.102 71 Y HA -0.298 4.253 4.550 0.001 0.000 0.280 71 Y C 2.580 178.175 175.900 -0.508 0.000 1.178 71 Y CA 2.018 59.770 58.100 -0.579 0.000 1.146 71 Y CB -1.132 36.586 38.460 -1.237 0.000 0.968 71 Y HN 0.053 nan 8.280 nan 0.000 0.504 72 S N 0.047 115.521 115.700 -0.377 0.000 2.419 72 S HA -0.189 4.281 4.470 0.001 0.000 0.235 72 S C 1.677 176.093 174.600 -0.305 0.000 1.019 72 S CA 1.617 59.639 58.200 -0.297 0.000 0.982 72 S CB -0.274 62.981 63.200 0.092 0.000 0.789 72 S HN 0.635 nan 8.310 nan 0.000 0.490 73 E N -0.026 120.007 120.200 -0.277 0.000 2.400 73 E HA 0.069 4.420 4.350 0.001 0.000 0.195 73 E C 1.652 178.010 176.600 -0.405 0.000 1.012 73 E CA 0.255 56.502 56.400 -0.256 0.000 0.875 73 E CB 0.185 29.808 29.700 -0.127 0.000 0.859 73 E HN 0.269 nan 8.360 nan 0.000 0.498 74 V N 0.914 120.493 119.914 -0.558 0.000 2.492 74 V HA -0.067 4.054 4.120 0.001 0.000 0.241 74 V C 0.944 176.577 176.094 -0.768 0.000 1.041 74 V CA 0.719 62.665 62.300 -0.590 0.000 1.057 74 V CB 0.202 31.729 31.823 -0.492 0.000 0.711 74 V HN 0.075 nan 8.190 nan 0.000 0.468 75 E N 1.294 121.058 120.200 -0.726 0.000 1.858 75 E HA 0.061 4.411 4.350 0.001 0.000 0.267 75 E C 0.835 177.089 176.600 -0.577 0.000 1.215 75 E CA 0.291 56.283 56.400 -0.679 0.000 0.952 75 E CB 0.164 29.313 29.700 -0.919 0.000 1.058 75 E HN 0.374 nan 8.360 nan 0.000 0.407 76 K N 3.031 123.065 120.400 -0.610 0.000 2.487 76 K HA 0.111 4.432 4.320 0.001 0.000 0.192 76 K C 0.718 177.280 176.600 -0.063 0.000 1.027 76 K CA 0.286 56.393 56.287 -0.300 0.000 1.054 76 K CB 0.457 32.786 32.500 -0.286 0.000 0.824 76 K HN 0.219 nan 8.250 nan 0.000 0.510 77 R N 0.403 120.918 120.500 0.024 0.000 2.546 77 R HA 0.166 4.507 4.340 0.001 0.000 0.320 77 R C 0.080 176.411 176.300 0.050 0.000 1.021 77 R CA -0.200 55.956 56.100 0.093 0.000 1.088 77 R CB 1.330 31.732 30.300 0.169 0.000 1.278 77 R HN 0.197 nan 8.270 nan 0.000 0.557 78 G N 0.522 109.305 108.800 -0.027 0.000 2.362 78 G HA2 0.091 4.052 3.960 0.001 0.000 0.288 78 G HA3 0.091 4.052 3.960 0.001 0.000 0.288 78 G C -2.007 172.871 174.900 -0.036 0.000 1.305 78 G CA -0.918 44.184 45.100 0.004 0.000 0.910 78 G HN 0.080 nan 8.290 nan 0.000 0.518 79 F N 1.001 120.914 119.950 -0.061 0.000 2.787 79 F HA 0.694 5.222 4.527 0.001 0.000 0.340 79 F C -1.054 174.885 175.800 0.232 0.000 1.232 79 F CA -0.602 57.393 58.000 -0.009 0.000 1.051 79 F CB 1.819 40.800 39.000 -0.031 0.000 1.330 79 F HN 0.869 nan 8.300 nan 0.000 0.522 80 H N 4.354 123.440 119.070 0.027 0.000 2.865 80 H HA 0.871 5.427 4.556 0.001 0.000 0.362 80 H C -1.804 173.627 175.328 0.171 0.000 1.114 80 H CA -0.108 56.041 56.048 0.168 0.000 1.208 80 H CB 1.960 31.745 29.762 0.037 0.000 1.727 80 H HN 0.910 nan 8.280 nan 0.000 0.534 81 A N 2.976 125.728 122.820 -0.112 0.000 2.606 81 A HA 0.571 4.892 4.320 0.001 0.000 0.293 81 A C -2.038 175.759 177.584 0.355 0.000 1.082 81 A CA -0.785 51.362 52.037 0.183 0.000 0.685 81 A CB 1.174 20.361 19.000 0.312 0.000 1.284 81 A HN 0.441 nan 8.150 nan 0.000 0.408 82 W N -0.074 121.261 121.300 0.057 0.000 2.761 82 W HA 0.688 5.349 4.660 0.001 0.000 0.340 82 W C -0.986 175.477 176.519 -0.094 0.000 1.072 82 W CA -0.955 56.398 57.345 0.014 0.000 1.215 82 W CB 1.901 31.428 29.460 0.112 0.000 1.420 82 W HN 0.532 nan 8.180 nan 0.000 0.519 83 L N 3.689 124.959 121.223 0.079 0.000 2.372 83 L HA 0.399 4.740 4.340 0.001 0.000 0.273 83 L C 0.315 177.129 176.870 -0.094 0.000 0.989 83 L CA -1.142 53.644 54.840 -0.091 0.000 0.841 83 L CB 0.776 42.776 42.059 -0.099 0.000 1.225 83 L HN 0.583 nan 8.230 nan 0.000 0.414 84 K N 4.622 124.952 120.400 -0.117 0.000 3.156 84 K HA -0.238 4.083 4.320 0.001 0.000 0.266 84 K C 0.979 177.542 176.600 -0.062 0.000 0.966 84 K CA 0.788 57.024 56.287 -0.086 0.000 0.719 84 K CB -1.545 30.901 32.500 -0.090 0.000 1.333 84 K HN 1.290 nan 8.250 nan 0.000 0.468 85 G N -0.657 108.132 108.800 -0.020 0.000 2.317 85 G HA2 -0.249 3.711 3.960 0.001 0.000 0.227 85 G HA3 -0.249 3.711 3.960 0.001 0.000 0.227 85 G C -0.155 174.489 174.900 -0.427 0.000 1.042 85 G CA 0.308 45.337 45.100 -0.119 0.000 0.623 85 G HN 0.415 nan 8.290 nan 0.000 0.509 86 D N 1.340 121.548 120.400 -0.320 0.000 2.229 86 D HA 0.462 5.102 4.640 0.001 0.000 0.249 86 D C 0.375 176.426 176.300 -0.415 0.000 1.027 86 D CA -0.629 53.136 54.000 -0.393 0.000 0.923 86 D CB 0.452 41.131 40.800 -0.201 0.000 1.174 86 D HN 0.191 nan 8.370 nan 0.000 0.443 87 N N 0.123 118.574 118.700 -0.416 0.000 2.454 87 N HA 0.333 5.074 4.740 0.001 0.000 0.254 87 N C -0.635 174.861 175.510 -0.023 0.000 1.228 87 N CA 0.164 53.104 53.050 -0.184 0.000 0.900 87 N CB 0.910 39.364 38.487 -0.055 0.000 1.089 87 N HN 0.358 nan 8.380 nan 0.000 0.449 88 A N 1.013 123.888 122.820 0.092 0.000 2.343 88 A HA 0.449 4.770 4.320 0.001 0.000 0.308 88 A C 0.539 178.255 177.584 0.220 0.000 1.092 88 A CA -0.815 51.301 52.037 0.132 0.000 0.751 88 A CB 0.666 19.751 19.000 0.142 0.000 1.203 88 A HN 0.635 nan 8.150 nan 0.000 0.452 89 T N -0.778 113.887 114.554 0.184 0.000 2.748 89 T HA 0.083 4.433 4.350 0.001 0.000 0.304 89 T C 0.918 175.788 174.700 0.283 0.000 1.041 89 T CA 0.594 62.825 62.100 0.218 0.000 1.033 89 T CB 0.275 69.238 68.868 0.158 0.000 0.995 89 T HN 0.872 nan 8.240 nan 0.000 0.536 90 W N 1.471 122.762 121.300 -0.014 0.000 2.358 90 W HA -0.062 4.598 4.660 0.001 0.000 0.303 90 W C 2.823 179.398 176.519 0.093 0.000 1.208 90 W CA 1.328 58.586 57.345 -0.144 0.000 1.274 90 W CB -0.203 28.969 29.460 -0.481 0.000 1.138 90 W HN 0.805 nan 8.180 nan 0.000 0.515 91 R N 0.513 121.100 120.500 0.144 0.000 2.120 91 R HA -0.173 4.167 4.340 0.001 0.000 0.234 91 R C 1.995 178.301 176.300 0.011 0.000 1.123 91 R CA 2.017 58.103 56.100 -0.024 0.000 0.975 91 R CB -0.390 29.957 30.300 0.079 0.000 0.866 91 R HN 0.297 nan 8.270 nan 0.000 0.446 92 E N -0.372 119.875 120.200 0.078 0.000 2.152 92 E HA -0.115 4.236 4.350 0.001 0.000 0.192 92 E C 1.930 178.597 176.600 0.112 0.000 0.983 92 E CA 1.198 57.649 56.400 0.085 0.000 0.818 92 E CB 0.183 29.935 29.700 0.086 0.000 0.758 92 E HN 0.166 nan 8.360 nan 0.000 0.467 93 V N 0.737 120.736 119.914 0.142 0.000 2.407 93 V HA -0.250 3.871 4.120 0.001 0.000 0.248 93 V C 1.822 177.981 176.094 0.108 0.000 1.055 93 V CA 1.969 64.372 62.300 0.172 0.000 1.049 93 V CB -0.625 31.383 31.823 0.308 0.000 0.662 93 V HN 0.253 nan 8.190 nan 0.000 0.455 94 H N -0.658 118.356 119.070 -0.092 0.000 2.389 94 H HA -0.076 4.481 4.556 0.001 0.000 0.299 94 H C 2.227 177.511 175.328 -0.074 0.000 1.081 94 H CA 1.684 57.641 56.048 -0.151 0.000 1.345 94 H CB -0.205 29.321 29.762 -0.393 0.000 1.393 94 H HN 0.173 nan 8.280 nan 0.000 0.520 95 V N 0.307 120.263 119.914 0.070 0.000 2.287 95 V HA -0.332 3.789 4.120 0.001 0.000 0.248 95 V C 2.040 178.148 176.094 0.022 0.000 1.053 95 V CA 2.178 64.497 62.300 0.032 0.000 1.027 95 V CB -0.630 31.217 31.823 0.040 0.000 0.646 95 V HN 0.520 nan 8.190 nan 0.000 0.447 96 Y N 1.369 121.646 120.300 -0.038 0.000 2.181 96 Y HA -0.203 4.348 4.550 0.001 0.000 0.288 96 Y C 2.313 178.173 175.900 -0.066 0.000 1.146 96 Y CA 1.623 59.694 58.100 -0.049 0.000 1.164 96 Y CB -0.549 37.888 38.460 -0.038 0.000 0.982 96 Y HN 0.154 nan 8.280 nan 0.000 0.515 97 A N 0.526 123.284 122.820 -0.104 0.000 2.070 97 A HA -0.117 4.204 4.320 0.001 0.000 0.220 97 A C 2.306 179.749 177.584 -0.234 0.000 1.159 97 A CA 1.408 53.327 52.037 -0.197 0.000 0.656 97 A CB -0.926 18.004 19.000 -0.116 0.000 0.800 97 A HN 0.585 nan 8.150 nan 0.000 0.453 98 L N -0.773 120.335 121.223 -0.191 0.000 2.027 98 L HA -0.131 4.209 4.340 0.001 0.000 0.206 98 L C 2.728 179.421 176.870 -0.296 0.000 1.074 98 L CA 1.383 56.098 54.840 -0.208 0.000 0.745 98 L CB -0.609 41.365 42.059 -0.141 0.000 0.898 98 L HN 0.428 nan 8.230 nan 0.000 0.433 99 R N 0.596 120.919 120.500 -0.294 0.000 2.075 99 R HA -0.184 4.156 4.340 0.001 0.000 0.230 99 R C 2.089 178.194 176.300 -0.324 0.000 1.140 99 R CA 1.719 57.644 56.100 -0.293 0.000 0.928 99 R CB -1.397 28.752 30.300 -0.252 0.000 0.834 99 R HN 0.465 nan 8.270 nan 0.000 0.429 100 I N -0.567 119.741 120.570 -0.437 0.000 2.908 100 I HA -0.196 3.975 4.170 0.001 0.000 0.271 100 I C 2.012 178.011 176.117 -0.197 0.000 1.275 100 I CA 1.393 62.492 61.300 -0.335 0.000 1.446 100 I CB -0.516 37.212 38.000 -0.454 0.000 1.092 100 I HN 0.041 nan 8.210 nan 0.000 0.482 101 M N 0.970 120.433 119.600 -0.230 0.000 2.267 101 M HA -0.108 4.373 4.480 0.001 0.000 0.263 101 M C 1.726 178.024 176.300 -0.003 0.000 1.063 101 M CA 1.973 57.185 55.300 -0.147 0.000 1.090 101 M CB -0.946 31.431 32.600 -0.372 0.000 1.392 101 M HN 0.653 nan 8.290 nan 0.000 0.422 102 T N -1.901 112.591 114.554 -0.104 0.000 3.312 102 T HA 0.183 4.534 4.350 0.001 0.000 0.251 102 T C 0.163 174.920 174.700 0.095 0.000 1.012 102 T CA -0.305 61.856 62.100 0.101 0.000 0.925 102 T CB -0.018 68.840 68.868 -0.017 0.000 1.049 102 T HN -0.036 nan 8.240 nan 0.000 0.583 103 K N 2.502 122.936 120.400 0.055 0.000 2.463 103 K HA 0.336 4.657 4.320 0.001 0.000 0.255 103 K C -2.022 174.609 176.600 0.051 0.000 0.942 103 K CA -2.422 53.884 56.287 0.032 0.000 0.814 103 K CB 2.371 34.859 32.500 -0.019 0.000 1.122 103 K HN -0.088 nan 8.250 nan 0.000 0.425 104 P HA -0.229 nan 4.420 nan 0.000 0.215 104 P C -0.078 177.245 177.300 0.038 0.000 1.153 104 P CA 1.289 64.418 63.100 0.048 0.000 0.853 104 P CB 0.130 31.852 31.700 0.036 0.000 0.788 105 N N -0.957 117.758 118.700 0.026 0.000 2.476 105 N HA 0.311 5.052 4.740 0.001 0.000 0.275 105 N C -0.862 174.662 175.510 0.022 0.000 1.190 105 N CA -0.643 52.420 53.050 0.023 0.000 0.977 105 N CB 0.783 39.278 38.487 0.012 0.000 1.200 105 N HN -0.259 nan 8.380 nan 0.000 0.515 106 T N 0.768 115.340 114.554 0.029 0.000 2.841 106 T HA 0.316 4.667 4.350 0.001 0.000 0.283 106 T C -0.029 174.677 174.700 0.011 0.000 1.000 106 T CA -0.676 61.445 62.100 0.035 0.000 0.977 106 T CB 0.848 69.763 68.868 0.079 0.000 0.979 106 T HN 0.306 nan 8.240 nan 0.000 0.446 107 L N 2.804 124.003 121.223 -0.041 0.000 2.416 107 L HA 0.344 4.685 4.340 0.001 0.000 0.272 107 L C 0.213 176.998 176.870 -0.143 0.000 1.161 107 L CA -0.500 54.264 54.840 -0.127 0.000 0.845 107 L CB 0.336 42.251 42.059 -0.240 0.000 1.119 107 L HN 0.553 nan 8.230 nan 0.000 0.464 108 D N 0.848 121.187 120.400 -0.102 0.000 2.277 108 D HA 0.342 4.983 4.640 0.001 0.000 0.250 108 D C -0.678 175.526 176.300 -0.159 0.000 1.032 108 D CA -0.167 53.854 54.000 0.035 0.000 0.947 108 D CB 1.061 41.957 40.800 0.159 0.000 1.159 108 D HN 0.173 nan 8.370 nan 0.000 0.460 109 W N 0.480 121.732 121.300 -0.080 0.000 2.415 109 W HA 0.502 5.163 4.660 0.001 0.000 0.355 109 W C 0.141 176.675 176.519 0.024 0.000 1.161 109 W CA -0.331 56.942 57.345 -0.121 0.000 1.315 109 W CB 1.002 30.271 29.460 -0.318 0.000 1.261 109 W HN 0.263 nan 8.180 nan 0.000 0.636 110 S N 0.518 116.383 115.700 0.276 0.000 2.543 110 S HA 0.471 4.942 4.470 0.001 0.000 0.274 110 S C -1.040 173.637 174.600 0.129 0.000 1.149 110 S CA -1.307 56.995 58.200 0.171 0.000 0.866 110 S CB 1.501 64.751 63.200 0.083 0.000 1.111 110 S HN 0.598 nan 8.310 nan 0.000 0.457 111 R N 1.426 121.977 120.500 0.085 0.000 2.694 111 R HA 0.640 4.980 4.340 0.001 0.000 0.268 111 R C 0.044 176.348 176.300 0.007 0.000 1.061 111 R CA 0.008 56.128 56.100 0.033 0.000 1.133 111 R CB 0.124 30.431 30.300 0.012 0.000 1.020 111 R HN 0.823 nan 8.270 nan 0.000 0.475 112 I N -1.564 118.991 120.570 -0.025 0.000 3.493 112 I HA 0.428 4.599 4.170 0.001 0.000 0.315 112 I C -1.648 174.438 176.117 -0.052 0.000 1.202 112 I CA -1.256 60.019 61.300 -0.041 0.000 0.943 112 I CB 2.190 40.150 38.000 -0.066 0.000 1.349 112 I HN 0.561 nan 8.210 nan 0.000 0.480 113 Q N 1.729 121.497 119.800 -0.053 0.000 2.290 113 Q HA 0.427 4.768 4.340 0.001 0.000 0.269 113 Q C -1.155 174.813 176.000 -0.054 0.000 1.016 113 Q CA -0.653 55.120 55.803 -0.050 0.000 0.754 113 Q CB 1.585 30.311 28.738 -0.021 0.000 1.247 113 Q HN 0.617 nan 8.270 nan 0.000 0.451 114 K N 0.000 120.353 120.400 -0.078 0.000 2.780 114 K HA 0.000 4.321 4.320 0.001 0.000 0.191 114 K CA 0.000 56.260 56.287 -0.046 0.000 0.838 114 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 114 K HN 0.000 nan 8.250 nan 0.000 0.543