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 2dqg_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPS LVKPSQTLSL TcSVTGDSIT SDYWSWIRKF PGNRLEYMGY DATA SEQUENCE VSFSGSTYYN PSLKSRISIT RDTSKNQYYL DLNSVTTEDT ATYYcANWDG DATA SEQUENCE DYWGQGTLVT VSAA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.234 176.300 -0.110 0.000 2.045 1 D CA 0.000 53.975 54.000 -0.042 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 V N 1.194 120.954 119.914 -0.258 0.000 2.472 2 V HA 0.493 4.613 4.120 0.001 0.000 0.290 2 V C -0.176 175.733 176.094 -0.309 0.000 1.037 2 V CA -0.277 61.790 62.300 -0.389 0.000 0.908 2 V CB 1.399 32.715 31.823 -0.846 0.000 0.985 2 V HN 0.454 nan 8.190 nan 0.000 0.454 3 Q N 4.351 124.059 119.800 -0.154 0.000 2.345 3 Q HA 0.769 5.109 4.340 0.001 0.000 0.275 3 Q C -2.105 173.880 176.000 -0.026 0.000 1.063 3 Q CA -0.994 54.778 55.803 -0.052 0.000 0.819 3 Q CB 2.622 31.347 28.738 -0.022 0.000 1.356 3 Q HN 0.408 nan 8.270 nan 0.000 0.418 4 L N 1.456 122.698 121.223 0.032 0.000 2.354 4 L HA 0.571 4.912 4.340 0.001 0.000 0.269 4 L C -0.731 176.149 176.870 0.017 0.000 1.005 4 L CA -0.250 54.597 54.840 0.011 0.000 0.819 4 L CB 2.121 44.224 42.059 0.073 0.000 1.311 4 L HN 0.853 nan 8.230 nan 0.000 0.423 5 Q N 1.097 120.878 119.800 -0.033 0.000 2.281 5 Q HA 0.470 4.811 4.340 0.001 0.000 0.263 5 Q C -1.556 174.428 176.000 -0.026 0.000 0.989 5 Q CA -0.654 55.146 55.803 -0.006 0.000 0.852 5 Q CB 1.888 30.625 28.738 -0.002 0.000 1.337 5 Q HN 0.591 nan 8.270 nan 0.000 0.418 6 E N 1.181 121.394 120.200 0.021 0.000 2.301 6 E HA 0.506 4.856 4.350 0.001 0.000 0.275 6 E C -0.999 175.627 176.600 0.044 0.000 1.030 6 E CA -0.153 56.283 56.400 0.059 0.000 0.852 6 E CB 1.607 31.391 29.700 0.140 0.000 1.060 6 E HN 0.532 nan 8.360 nan 0.000 0.401 7 S N 0.622 116.351 115.700 0.047 0.000 2.546 7 S HA 0.936 5.407 4.470 0.001 0.000 0.274 7 S C -0.097 174.511 174.600 0.013 0.000 1.121 7 S CA -0.358 57.856 58.200 0.024 0.000 0.887 7 S CB 2.012 65.224 63.200 0.019 0.000 1.094 7 S HN 0.853 nan 8.310 nan 0.000 0.474 8 G N 1.117 109.910 108.800 -0.012 0.000 2.361 8 G HA2 0.408 4.368 3.960 0.001 0.000 0.305 8 G HA3 0.408 4.368 3.960 0.001 0.000 0.305 8 G C -3.352 171.515 174.900 -0.054 0.000 1.367 8 G CA -0.633 44.442 45.100 -0.041 0.000 0.951 8 G HN 0.795 nan 8.290 nan 0.000 0.615 9 P HA 0.299 nan 4.420 nan 0.000 0.267 9 P C 0.501 177.759 177.300 -0.070 0.000 1.200 9 P CA 0.034 63.096 63.100 -0.063 0.000 0.772 9 P CB 1.368 33.026 31.700 -0.070 0.000 0.855 10 S N 0.614 116.287 115.700 -0.046 0.000 2.492 10 S HA 0.101 4.572 4.470 0.001 0.000 0.218 10 S C 0.561 175.144 174.600 -0.028 0.000 1.016 10 S CA 0.031 58.211 58.200 -0.034 0.000 0.916 10 S CB -0.050 63.140 63.200 -0.017 0.000 0.791 10 S HN 0.377 nan 8.310 nan 0.000 0.513 11 L N 2.819 124.024 121.223 -0.031 0.000 2.381 11 L HA 0.669 5.010 4.340 0.001 0.000 0.274 11 L C -0.887 175.963 176.870 -0.033 0.000 0.988 11 L CA -0.753 54.073 54.840 -0.023 0.000 0.824 11 L CB 1.790 43.840 42.059 -0.014 0.000 1.263 11 L HN 0.065 nan 8.230 nan 0.000 0.410 12 V N 1.351 121.246 119.914 -0.031 0.000 3.040 12 V HA 0.723 4.843 4.120 0.001 0.000 0.312 12 V C -0.691 175.390 176.094 -0.022 0.000 1.115 12 V CA -0.997 61.281 62.300 -0.037 0.000 0.998 12 V CB 2.008 33.796 31.823 -0.058 0.000 1.042 12 V HN 0.596 nan 8.190 nan 0.000 0.433 13 K N 1.703 122.089 120.400 -0.023 0.000 2.118 13 K HA 0.561 4.882 4.320 0.001 0.000 0.267 13 K C -2.747 173.845 176.600 -0.013 0.000 0.991 13 K CA -2.130 54.148 56.287 -0.015 0.000 0.916 13 K CB 1.429 33.920 32.500 -0.016 0.000 1.041 13 K HN 0.498 nan 8.250 nan 0.000 0.455 14 P HA -0.061 nan 4.420 nan 0.000 0.265 14 P C 0.403 177.699 177.300 -0.008 0.000 1.187 14 P CA 0.708 63.806 63.100 -0.002 0.000 0.766 14 P CB 0.590 32.291 31.700 0.002 0.000 0.820 15 S N -0.288 115.408 115.700 -0.007 0.000 2.524 15 S HA -0.217 4.254 4.470 0.001 0.000 0.254 15 S C 0.566 175.154 174.600 -0.021 0.000 1.258 15 S CA 1.615 59.808 58.200 -0.012 0.000 1.448 15 S CB -1.724 61.469 63.200 -0.011 0.000 1.806 15 S HN 0.797 nan 8.310 nan 0.000 0.630 16 Q N 0.310 120.095 119.800 -0.026 0.000 2.222 16 Q HA 0.609 4.949 4.340 0.001 0.000 0.211 16 Q C -0.341 175.631 176.000 -0.048 0.000 1.013 16 Q CA -0.163 55.618 55.803 -0.036 0.000 0.993 16 Q CB 0.468 29.182 28.738 -0.039 0.000 1.151 16 Q HN 0.271 nan 8.270 nan 0.000 0.544 17 T N 1.923 116.441 114.554 -0.060 0.000 2.749 17 T HA 0.346 4.696 4.350 0.001 0.000 0.287 17 T C -0.844 173.793 174.700 -0.104 0.000 0.970 17 T CA -0.616 61.436 62.100 -0.079 0.000 0.980 17 T CB 0.601 69.422 68.868 -0.079 0.000 0.924 17 T HN 0.452 nan 8.240 nan 0.000 0.456 18 L N 4.167 125.312 121.223 -0.130 0.000 2.290 18 L HA 0.622 4.962 4.340 0.001 0.000 0.284 18 L C -0.352 176.380 176.870 -0.230 0.000 1.078 18 L CA 0.259 54.986 54.840 -0.188 0.000 0.815 18 L CB 0.658 42.578 42.059 -0.233 0.000 1.162 18 L HN 0.508 nan 8.230 nan 0.000 0.435 19 S N 5.814 121.379 115.700 -0.225 0.000 2.538 19 S HA 0.803 5.274 4.470 0.001 0.000 0.288 19 S C -0.827 173.639 174.600 -0.222 0.000 1.108 19 S CA -0.591 57.477 58.200 -0.220 0.000 0.971 19 S CB 1.528 64.635 63.200 -0.155 0.000 1.041 19 S HN 0.593 nan 8.310 nan 0.000 0.483 20 L N 1.615 122.691 121.223 -0.245 0.000 2.371 20 L HA 0.663 5.003 4.340 0.001 0.000 0.262 20 L C -0.476 176.446 176.870 0.087 0.000 1.006 20 L CA -0.644 54.104 54.840 -0.152 0.000 0.818 20 L CB 2.629 44.497 42.059 -0.318 0.000 1.354 20 L HN 0.510 nan 8.230 nan 0.000 0.415 21 T N 0.278 114.943 114.554 0.184 0.000 2.856 21 T HA 0.325 4.676 4.350 0.001 0.000 0.283 21 T C -1.160 173.578 174.700 0.062 0.000 1.008 21 T CA -0.334 61.901 62.100 0.225 0.000 0.997 21 T CB 1.679 70.692 68.868 0.243 0.000 0.992 21 T HN 0.585 nan 8.240 nan 0.000 0.454 22 c N 3.358 121.807 118.600 -0.251 0.000 2.301 22 c HA 0.673 5.243 4.570 0.001 0.000 0.323 22 c C 0.204 174.029 174.090 -0.442 0.000 1.265 22 c CA -0.444 55.592 56.329 -0.487 0.000 1.503 22 c CB -0.730 41.038 42.510 -1.237 0.000 2.195 22 c HN 0.880 nan 8.230 nan 0.000 0.477 23 S N 3.991 119.542 115.700 -0.249 0.000 2.475 23 S HA 0.571 5.042 4.470 0.001 0.000 0.281 23 S C -0.308 174.176 174.600 -0.193 0.000 1.198 23 S CA -0.436 57.648 58.200 -0.193 0.000 1.063 23 S CB 1.264 64.402 63.200 -0.103 0.000 0.972 23 S HN 0.674 nan 8.310 nan 0.000 0.486 24 V N 3.728 123.511 119.914 -0.219 0.000 2.513 24 V HA 0.617 4.738 4.120 0.001 0.000 0.299 24 V C 0.038 176.059 176.094 -0.123 0.000 1.035 24 V CA -0.463 61.709 62.300 -0.212 0.000 0.889 24 V CB 1.949 33.534 31.823 -0.397 0.000 0.988 24 V HN 0.913 nan 8.190 nan 0.000 0.440 25 T N 2.368 116.870 114.554 -0.086 0.000 2.912 25 T HA 0.682 5.032 4.350 0.001 0.000 0.299 25 T C 0.701 175.368 174.700 -0.055 0.000 1.052 25 T CA 0.329 62.394 62.100 -0.057 0.000 0.996 25 T CB 1.648 70.489 68.868 -0.046 0.000 1.070 25 T HN 1.254 nan 8.240 nan 0.000 0.465 26 G N 1.977 110.756 108.800 -0.035 0.000 2.253 26 G HA2 -0.080 3.880 3.960 0.001 0.000 0.209 26 G HA3 -0.080 3.880 3.960 0.001 0.000 0.209 26 G C -0.292 174.602 174.900 -0.009 0.000 0.997 26 G CA 0.285 45.365 45.100 -0.033 0.000 0.640 26 G HN 0.915 nan 8.290 nan 0.000 0.496 27 D N -0.940 119.468 120.400 0.013 0.000 2.710 27 D HA 0.528 5.169 4.640 0.001 0.000 0.276 27 D C -0.223 176.126 176.300 0.081 0.000 1.267 27 D CA 0.555 54.587 54.000 0.054 0.000 0.772 27 D CB 0.849 41.697 40.800 0.079 0.000 1.299 27 D HN 0.395 nan 8.370 nan 0.000 0.421 28 S N 0.988 116.749 115.700 0.102 0.000 2.564 28 S HA 0.210 4.681 4.470 0.001 0.000 0.278 28 S C 1.660 176.384 174.600 0.207 0.000 1.333 28 S CA -0.612 57.655 58.200 0.112 0.000 1.048 28 S CB 0.278 63.538 63.200 0.100 0.000 0.900 28 S HN 0.395 nan 8.310 nan 0.000 0.505 29 I N 3.957 124.614 120.570 0.145 0.000 2.286 29 I HA -0.124 4.047 4.170 0.001 0.000 0.248 29 I C 2.637 179.021 176.117 0.445 0.000 1.115 29 I CA 1.869 63.298 61.300 0.215 0.000 1.392 29 I CB -1.937 36.031 38.000 -0.054 0.000 1.065 29 I HN 0.908 nan 8.210 nan 0.000 0.418 30 T N -2.678 112.029 114.554 0.255 0.000 3.139 30 T HA -0.026 4.325 4.350 0.001 0.000 0.267 30 T C 1.302 176.150 174.700 0.247 0.000 1.164 30 T CA 0.761 63.003 62.100 0.236 0.000 1.075 30 T CB -0.397 68.564 68.868 0.155 0.000 0.904 30 T HN 0.131 nan 8.240 nan 0.000 0.540 31 S N 0.935 116.787 115.700 0.253 0.000 2.574 31 S HA 0.350 4.820 4.470 0.001 0.000 0.242 31 S C -0.410 174.234 174.600 0.075 0.000 0.982 31 S CA -0.664 57.631 58.200 0.158 0.000 0.977 31 S CB 0.040 63.315 63.200 0.125 0.000 0.814 31 S HN 0.630 nan 8.310 nan 0.000 0.464 32 D N -0.646 119.793 120.400 0.066 0.000 2.764 32 D HA 0.235 4.875 4.640 0.001 0.000 0.293 32 D C -1.919 174.218 176.300 -0.273 0.000 1.287 32 D CA -0.464 53.381 54.000 -0.257 0.000 0.768 32 D CB 0.668 41.086 40.800 -0.638 0.000 1.288 32 D HN -0.114 nan 8.370 nan 0.000 0.426 33 Y N -0.022 119.871 120.300 -0.679 0.000 2.334 33 Y HA 0.548 5.098 4.550 0.001 0.000 0.328 33 Y C -0.120 175.324 175.900 -0.761 0.000 1.130 33 Y CA -0.902 56.916 58.100 -0.470 0.000 1.163 33 Y CB 0.866 39.100 38.460 -0.376 0.000 1.207 33 Y HN 0.175 nan 8.280 nan 0.000 0.471 34 W N 0.664 121.985 121.300 0.035 0.000 2.819 34 W HA 0.695 5.355 4.660 0.001 0.000 0.337 34 W C -0.541 175.927 176.519 -0.085 0.000 1.077 34 W CA -0.460 56.698 57.345 -0.312 0.000 1.226 34 W CB 1.948 30.671 29.460 -1.227 0.000 1.419 34 W HN 0.294 nan 8.180 nan 0.000 0.502 35 S N 0.425 116.225 115.700 0.166 0.000 2.709 35 S HA 0.640 5.111 4.470 0.001 0.000 0.302 35 S C -1.843 172.750 174.600 -0.012 0.000 1.127 35 S CA -0.884 57.447 58.200 0.218 0.000 0.905 35 S CB 1.564 64.851 63.200 0.145 0.000 1.151 35 S HN 0.447 nan 8.310 nan 0.000 0.510 36 W N 0.745 122.150 121.300 0.175 0.000 2.957 36 W HA 0.707 5.367 4.660 0.001 0.000 0.336 36 W C -1.426 175.061 176.519 -0.053 0.000 1.087 36 W CA -0.339 57.088 57.345 0.137 0.000 1.235 36 W CB 1.118 30.725 29.460 0.246 0.000 1.399 36 W HN 0.322 nan 8.180 nan 0.000 0.480 37 I N 3.635 124.349 120.570 0.241 0.000 2.619 37 I HA 0.501 4.672 4.170 0.001 0.000 0.292 37 I C -0.338 175.930 176.117 0.252 0.000 1.100 37 I CA -1.156 60.212 61.300 0.115 0.000 1.043 37 I CB 1.967 39.986 38.000 0.033 0.000 1.239 37 I HN 0.392 nan 8.210 nan 0.000 0.420 38 R N 3.877 124.377 120.500 0.000 0.000 2.807 38 R HA 0.737 5.077 4.340 0.001 0.000 0.276 38 R C -1.084 175.048 176.300 -0.281 0.000 0.979 38 R CA -1.057 54.874 56.100 -0.282 0.000 0.928 38 R CB 2.210 31.941 30.300 -0.948 0.000 1.191 38 R HN 0.463 nan 8.270 nan 0.000 0.471 39 K N 2.948 123.218 120.400 -0.217 0.000 2.358 39 K HA 0.279 4.600 4.320 0.001 0.000 0.260 39 K C -1.318 175.135 176.600 -0.244 0.000 0.956 39 K CA -0.629 55.587 56.287 -0.118 0.000 0.834 39 K CB 0.828 33.418 32.500 0.150 0.000 1.102 39 K HN 0.416 nan 8.250 nan 0.000 0.431 40 F N 4.482 124.441 119.950 0.015 0.000 2.382 40 F HA 0.246 4.774 4.527 0.002 0.000 0.331 40 F C -1.179 174.635 175.800 0.023 0.000 1.121 40 F CA -2.004 56.001 58.000 0.008 0.000 1.183 40 F CB 0.626 39.634 39.000 0.013 0.000 1.207 40 F HN 0.572 nan 8.300 nan 0.000 0.555 41 P HA -0.197 nan 4.420 nan 0.000 0.219 41 P C 1.222 178.587 177.300 0.110 0.000 1.149 41 P CA 1.746 64.926 63.100 0.133 0.000 0.835 41 P CB 0.054 31.825 31.700 0.118 0.000 0.778 42 G N -2.103 106.774 108.800 0.129 0.000 3.314 42 G HA2 -0.014 3.947 3.960 0.001 0.000 0.238 42 G HA3 -0.014 3.947 3.960 0.001 0.000 0.238 42 G C 0.281 175.232 174.900 0.085 0.000 1.184 42 G CA -0.025 45.128 45.100 0.089 0.000 0.806 42 G HN 0.309 nan 8.290 nan 0.000 0.536 43 N N -1.138 117.620 118.700 0.096 0.000 2.869 43 N HA -0.163 4.577 4.740 0.001 0.000 0.249 43 N C 0.287 175.850 175.510 0.088 0.000 1.104 43 N CA 0.070 53.164 53.050 0.073 0.000 0.760 43 N CB -0.412 38.103 38.487 0.046 0.000 1.108 43 N HN 0.471 nan 8.380 nan 0.000 0.555 44 R N 1.423 122.011 120.500 0.147 0.000 2.295 44 R HA 0.475 4.816 4.340 0.001 0.000 0.324 44 R C -0.546 175.880 176.300 0.210 0.000 0.968 44 R CA -0.448 55.764 56.100 0.186 0.000 0.837 44 R CB 0.741 31.180 30.300 0.232 0.000 1.133 44 R HN 0.111 nan 8.270 nan 0.000 0.450 45 L N 3.239 124.547 121.223 0.143 0.000 2.334 45 L HA 0.446 4.787 4.340 0.001 0.000 0.277 45 L C -0.048 176.923 176.870 0.169 0.000 1.075 45 L CA -0.330 54.575 54.840 0.107 0.000 0.804 45 L CB 1.565 43.667 42.059 0.071 0.000 1.174 45 L HN 0.677 nan 8.230 nan 0.000 0.438 46 E N 1.907 122.188 120.200 0.135 0.000 2.260 46 E HA 0.186 4.537 4.350 0.001 0.000 0.266 46 E C -1.774 174.954 176.600 0.214 0.000 0.887 46 E CA -0.739 55.791 56.400 0.217 0.000 0.777 46 E CB 1.599 31.482 29.700 0.306 0.000 1.205 46 E HN 0.420 nan 8.360 nan 0.000 0.414 47 Y N 5.467 125.870 120.300 0.172 0.000 2.486 47 Y HA 0.119 4.669 4.550 0.001 0.000 0.348 47 Y C 1.059 177.105 175.900 0.244 0.000 1.000 47 Y CA 0.370 58.591 58.100 0.201 0.000 1.253 47 Y CB 0.631 39.197 38.460 0.176 0.000 1.140 47 Y HN 0.719 nan 8.280 nan 0.000 0.526 48 M N 3.252 123.073 119.600 0.368 0.000 2.160 48 M HA 0.174 4.654 4.480 0.001 0.000 0.264 48 M C 1.025 177.646 176.300 0.534 0.000 1.073 48 M CA 1.390 56.927 55.300 0.394 0.000 1.142 48 M CB -0.007 32.790 32.600 0.330 0.000 1.358 48 M HN 0.792 nan 8.290 nan 0.000 0.422 49 G N -0.943 108.258 108.800 0.669 0.000 2.320 49 G HA2 0.372 4.333 3.960 0.001 0.000 0.297 49 G HA3 0.372 4.333 3.960 0.001 0.000 0.297 49 G C -2.231 173.135 174.900 0.776 0.000 1.344 49 G CA -0.834 44.689 45.100 0.705 0.000 0.851 49 G HN 0.341 nan 8.290 nan 0.000 0.567 50 Y N -2.533 118.079 120.300 0.520 0.000 2.638 50 Y HA 0.820 5.370 4.550 0.001 0.000 0.335 50 Y C -1.335 174.727 175.900 0.271 0.000 1.155 50 Y CA -1.630 56.730 58.100 0.432 0.000 1.046 50 Y CB 1.739 40.504 38.460 0.509 0.000 1.303 50 Y HN 1.110 nan 8.280 nan 0.000 0.460 51 V N 3.052 123.160 119.914 0.323 0.000 2.487 51 V HA 0.694 4.815 4.120 0.001 0.000 0.298 51 V C -0.390 175.755 176.094 0.086 0.000 1.028 51 V CA -0.080 62.285 62.300 0.109 0.000 0.860 51 V CB 1.318 33.227 31.823 0.143 0.000 0.991 51 V HN 1.182 nan 8.190 nan 0.000 0.427 52 S N 5.973 121.595 115.700 -0.130 0.000 2.681 52 S HA 0.355 4.826 4.470 0.001 0.000 0.270 52 S C 0.988 175.461 174.600 -0.211 0.000 1.209 52 S CA 0.114 57.999 58.200 -0.526 0.000 0.988 52 S CB 0.823 63.540 63.200 -0.806 0.000 1.006 52 S HN 1.153 nan 8.310 nan 0.000 0.558 53 F N 0.876 120.608 119.950 -0.363 0.000 2.236 53 F HA -0.056 4.472 4.527 0.001 0.000 0.302 53 F C 2.018 177.781 175.800 -0.062 0.000 1.073 53 F CA 1.279 59.238 58.000 -0.067 0.000 1.336 53 F CB -1.540 37.490 39.000 0.050 0.000 1.040 53 F HN 0.589 nan 8.300 nan 0.000 0.507 54 S N -0.708 114.367 115.700 -1.041 0.000 2.603 54 S HA 0.387 4.857 4.470 0.001 0.000 0.220 54 S C 1.835 176.196 174.600 -0.397 0.000 0.967 54 S CA 0.328 57.989 58.200 -0.898 0.000 0.920 54 S CB -0.675 62.046 63.200 -0.798 0.000 0.773 54 S HN 1.240 nan 8.310 nan 0.000 0.529 55 G N 1.288 109.928 108.800 -0.267 0.000 2.195 55 G HA2 -0.298 3.662 3.960 0.001 0.000 0.246 55 G HA3 -0.298 3.662 3.960 0.001 0.000 0.246 55 G C 0.255 175.054 174.900 -0.168 0.000 0.984 55 G CA 0.188 45.197 45.100 -0.151 0.000 0.633 55 G HN 1.434 nan 8.290 nan 0.000 0.525 56 S N 0.451 116.014 115.700 -0.228 0.000 2.579 56 S HA 0.606 5.076 4.470 0.001 0.000 0.275 56 S C 0.338 174.729 174.600 -0.349 0.000 1.345 56 S CA 0.894 58.925 58.200 -0.281 0.000 1.031 56 S CB 1.573 64.606 63.200 -0.279 0.000 0.892 56 S HN 1.634 nan 8.310 nan 0.000 0.529 57 T N -0.655 113.582 114.554 -0.528 0.000 2.924 57 T HA 0.652 5.003 4.350 0.001 0.000 0.291 57 T C -1.503 172.562 174.700 -1.059 0.000 1.045 57 T CA -0.708 60.981 62.100 -0.685 0.000 1.015 57 T CB 0.794 69.221 68.868 -0.734 0.000 1.103 57 T HN 0.636 nan 8.240 nan 0.000 0.496 58 Y N 0.431 120.227 120.300 -0.840 0.000 2.331 58 Y HA 0.557 5.107 4.550 0.001 0.000 0.326 58 Y C -1.257 174.409 175.900 -0.390 0.000 1.020 58 Y CA -1.056 56.677 58.100 -0.612 0.000 1.136 58 Y CB 1.563 39.631 38.460 -0.654 0.000 1.157 58 Y HN 0.640 nan 8.280 nan 0.000 0.444 59 Y N 1.212 121.580 120.300 0.113 0.000 2.468 59 Y HA 0.304 4.854 4.550 0.001 0.000 0.342 59 Y C 0.231 176.233 175.900 0.170 0.000 1.021 59 Y CA -1.985 56.205 58.100 0.149 0.000 1.079 59 Y CB 1.151 39.670 38.460 0.098 0.000 1.226 59 Y HN 0.511 nan 8.280 nan 0.000 0.460 60 N N 3.813 122.738 118.700 0.376 0.000 2.452 60 N HA 0.089 4.829 4.740 0.001 0.000 0.266 60 N C -1.996 173.644 175.510 0.217 0.000 1.175 60 N CA -1.479 51.737 53.050 0.277 0.000 0.945 60 N CB 1.248 39.905 38.487 0.284 0.000 1.063 60 N HN 0.333 nan 8.380 nan 0.000 0.472 61 P HA -0.190 nan 4.420 nan 0.000 0.217 61 P C 1.332 178.702 177.300 0.116 0.000 1.148 61 P CA 1.421 64.602 63.100 0.134 0.000 0.834 61 P CB 0.109 31.876 31.700 0.111 0.000 0.783 62 S N -0.742 115.035 115.700 0.128 0.000 2.420 62 S HA -0.158 4.312 4.470 0.001 0.000 0.237 62 S C 1.669 176.334 174.600 0.110 0.000 1.023 62 S CA 1.138 59.406 58.200 0.114 0.000 0.991 62 S CB -1.599 61.683 63.200 0.137 0.000 0.792 62 S HN 0.158 nan 8.310 nan 0.000 0.488 63 L N 0.358 121.654 121.223 0.122 0.000 2.599 63 L HA 0.169 4.509 4.340 0.001 0.000 0.230 63 L C 0.446 177.349 176.870 0.055 0.000 1.141 63 L CA -0.037 54.860 54.840 0.094 0.000 0.877 63 L CB -0.546 41.566 42.059 0.090 0.000 1.009 63 L HN 0.144 nan 8.230 nan 0.000 0.447 64 K N -0.184 120.252 120.400 0.060 0.000 3.003 64 K HA -0.245 4.076 4.320 0.001 0.000 0.257 64 K C 0.743 177.357 176.600 0.023 0.000 0.958 64 K CA 0.829 57.141 56.287 0.042 0.000 0.707 64 K CB -2.210 30.309 32.500 0.032 0.000 1.279 64 K HN 0.387 nan 8.250 nan 0.000 0.479 65 S N -1.881 113.830 115.700 0.019 0.000 3.561 65 S HA -0.229 4.242 4.470 0.001 0.000 0.318 65 S C 0.974 175.534 174.600 -0.067 0.000 1.181 65 S CA 1.490 59.679 58.200 -0.018 0.000 0.916 65 S CB -0.599 62.609 63.200 0.013 0.000 0.966 65 S HN 0.565 nan 8.310 nan 0.000 0.550 66 R N -0.134 120.323 120.500 -0.072 0.000 2.300 66 R HA 0.368 4.709 4.340 0.001 0.000 0.199 66 R C 0.999 177.214 176.300 -0.141 0.000 0.920 66 R CA 0.254 56.308 56.100 -0.078 0.000 1.046 66 R CB 0.398 30.676 30.300 -0.037 0.000 0.984 66 R HN 0.599 nan 8.270 nan 0.000 0.493 67 I N 0.147 120.572 120.570 -0.242 0.000 2.566 67 I HA 0.209 4.379 4.170 0.001 0.000 0.303 67 I C -0.707 175.053 176.117 -0.595 0.000 0.983 67 I CA -0.262 60.816 61.300 -0.372 0.000 1.235 67 I CB 1.676 39.452 38.000 -0.374 0.000 1.386 67 I HN -0.114 nan 8.210 nan 0.000 0.494 68 S N 6.877 122.349 115.700 -0.381 0.000 2.566 68 S HA 0.606 5.076 4.470 0.001 0.000 0.273 68 S C -1.131 173.516 174.600 0.079 0.000 1.157 68 S CA -0.625 57.472 58.200 -0.172 0.000 0.938 68 S CB 1.081 64.244 63.200 -0.061 0.000 1.087 68 S HN 0.485 nan 8.310 nan 0.000 0.474 69 I N 4.345 125.127 120.570 0.353 0.000 2.439 69 I HA 0.406 4.576 4.170 0.001 0.000 0.285 69 I C 0.056 176.418 176.117 0.407 0.000 1.021 69 I CA -0.433 61.150 61.300 0.472 0.000 1.091 69 I CB 2.172 40.567 38.000 0.658 0.000 1.242 69 I HN 0.738 nan 8.210 nan 0.000 0.439 70 T N 2.666 117.469 114.554 0.416 0.000 2.926 70 T HA 0.726 5.076 4.350 0.001 0.000 0.289 70 T C -0.330 174.597 174.700 0.379 0.000 1.054 70 T CA -1.057 61.253 62.100 0.349 0.000 1.015 70 T CB 2.168 71.215 68.868 0.298 0.000 1.167 70 T HN 0.465 nan 8.240 nan 0.000 0.526 71 R N 0.136 120.797 120.500 0.268 0.000 2.803 71 R HA 0.612 4.953 4.340 0.001 0.000 0.276 71 R C -1.415 175.004 176.300 0.198 0.000 0.978 71 R CA -0.884 55.324 56.100 0.181 0.000 0.939 71 R CB 1.510 31.880 30.300 0.117 0.000 1.179 71 R HN 0.710 nan 8.270 nan 0.000 0.472 72 D N 0.974 121.458 120.400 0.139 0.000 2.375 72 D HA 0.130 4.771 4.640 0.001 0.000 0.259 72 D C 0.219 176.560 176.300 0.069 0.000 1.235 72 D CA -0.204 53.893 54.000 0.163 0.000 0.924 72 D CB 1.637 42.620 40.800 0.305 0.000 1.143 72 D HN 0.401 nan 8.370 nan 0.000 0.529 73 T N 1.050 115.640 114.554 0.061 0.000 2.607 73 T HA -0.204 4.147 4.350 0.001 0.000 0.267 73 T C 2.039 176.759 174.700 0.033 0.000 1.049 73 T CA 2.371 64.496 62.100 0.041 0.000 1.162 73 T CB -0.080 68.817 68.868 0.047 0.000 0.863 73 T HN 0.571 nan 8.240 nan 0.000 0.424 74 S N 1.875 117.600 115.700 0.040 0.000 2.380 74 S HA -0.197 4.273 4.470 0.001 0.000 0.229 74 S C 1.784 176.400 174.600 0.028 0.000 1.043 74 S CA 1.318 59.538 58.200 0.033 0.000 1.038 74 S CB -0.466 62.756 63.200 0.036 0.000 0.872 74 S HN 0.556 nan 8.310 nan 0.000 0.456 75 K N 1.410 121.832 120.400 0.037 0.000 2.444 75 K HA 0.167 4.488 4.320 0.001 0.000 0.193 75 K C 0.368 176.959 176.600 -0.014 0.000 1.024 75 K CA 0.169 56.472 56.287 0.027 0.000 1.077 75 K CB -0.350 32.193 32.500 0.072 0.000 0.833 75 K HN 0.520 nan 8.250 nan 0.000 0.517 76 N N 2.506 121.190 118.700 -0.027 0.000 2.688 76 N HA -0.208 4.533 4.740 0.001 0.000 0.258 76 N C -1.275 174.146 175.510 -0.148 0.000 1.016 76 N CA 0.718 53.726 53.050 -0.071 0.000 0.747 76 N CB -0.559 37.895 38.487 -0.054 0.000 0.895 76 N HN 0.517 nan 8.380 nan 0.000 0.543 77 Q N -0.149 119.539 119.800 -0.186 0.000 2.472 77 Q HA 0.473 4.814 4.340 0.001 0.000 0.281 77 Q C -1.464 174.266 176.000 -0.450 0.000 0.997 77 Q CA -1.044 54.567 55.803 -0.320 0.000 0.828 77 Q CB 1.046 29.603 28.738 -0.302 0.000 1.443 77 Q HN 0.238 nan 8.270 nan 0.000 0.390 78 Y N -0.868 119.008 120.300 -0.706 0.000 2.630 78 Y HA 0.836 5.386 4.550 0.001 0.000 0.337 78 Y C -1.508 174.028 175.900 -0.606 0.000 1.051 78 Y CA -1.225 56.494 58.100 -0.634 0.000 1.121 78 Y CB 1.144 39.446 38.460 -0.264 0.000 1.299 78 Y HN 0.685 nan 8.280 nan 0.000 0.498 79 Y N 0.464 121.007 120.300 0.405 0.000 2.669 79 Y HA 0.712 5.262 4.550 0.001 0.000 0.335 79 Y C -1.364 174.742 175.900 0.343 0.000 1.116 79 Y CA -1.421 56.880 58.100 0.335 0.000 1.081 79 Y CB 1.899 40.431 38.460 0.120 0.000 1.297 79 Y HN 0.710 nan 8.280 nan 0.000 0.484 80 L N 1.656 122.859 121.223 -0.033 0.000 2.409 80 L HA 0.652 4.992 4.340 0.001 0.000 0.272 80 L C -1.864 174.813 176.870 -0.321 0.000 0.980 80 L CA -0.345 54.180 54.840 -0.524 0.000 0.826 80 L CB 1.613 42.659 42.059 -1.689 0.000 1.268 80 L HN 0.564 nan 8.230 nan 0.000 0.407 81 D N 4.889 125.165 120.400 -0.206 0.000 2.502 81 D HA 0.513 5.153 4.640 0.001 0.000 0.249 81 D C -1.394 174.798 176.300 -0.179 0.000 1.092 81 D CA -0.017 53.879 54.000 -0.173 0.000 0.839 81 D CB 2.686 43.421 40.800 -0.108 0.000 1.264 81 D HN 0.421 nan 8.370 nan 0.000 0.511 82 L N 3.298 124.420 121.223 -0.168 0.000 2.372 82 L HA 0.353 4.694 4.340 0.001 0.000 0.273 82 L C -0.767 176.048 176.870 -0.091 0.000 0.989 82 L CA -0.537 54.230 54.840 -0.121 0.000 0.841 82 L CB 1.042 43.043 42.059 -0.097 0.000 1.225 82 L HN 0.134 nan 8.230 nan 0.000 0.414 83 N N 2.203 120.858 118.700 -0.075 0.000 2.483 83 N HA 0.231 4.972 4.740 0.001 0.000 0.269 83 N C 0.122 175.611 175.510 -0.035 0.000 1.209 83 N CA -0.072 52.944 53.050 -0.056 0.000 0.969 83 N CB 1.071 39.525 38.487 -0.054 0.000 1.173 83 N HN 0.598 nan 8.380 nan 0.000 0.475 84 S N -1.062 114.620 115.700 -0.030 0.000 3.378 84 S HA -0.127 4.344 4.470 0.001 0.000 0.365 84 S C 0.573 175.170 174.600 -0.006 0.000 0.951 84 S CA 0.323 58.513 58.200 -0.017 0.000 1.274 84 S CB -1.816 61.376 63.200 -0.013 0.000 0.915 84 S HN 0.511 nan 8.310 nan 0.000 0.513 85 V N -0.260 119.650 119.914 -0.007 0.000 2.963 85 V HA 0.768 4.889 4.120 0.001 0.000 0.306 85 V C 0.726 176.831 176.094 0.019 0.000 1.077 85 V CA 0.211 62.519 62.300 0.013 0.000 1.124 85 V CB 1.323 33.151 31.823 0.007 0.000 0.987 85 V HN 0.753 nan 8.190 nan 0.000 0.487 86 T N -0.865 113.712 114.554 0.038 0.000 2.864 86 T HA 0.441 4.792 4.350 0.001 0.000 0.289 86 T C 1.034 175.765 174.700 0.051 0.000 1.082 86 T CA 0.073 62.193 62.100 0.033 0.000 1.009 86 T CB 1.124 70.009 68.868 0.027 0.000 1.234 86 T HN 1.159 nan 8.240 nan 0.000 0.526 87 T N -1.802 112.777 114.554 0.042 0.000 2.946 87 T HA -0.069 4.281 4.350 0.001 0.000 0.271 87 T C 1.369 176.114 174.700 0.075 0.000 1.104 87 T CA 1.361 63.493 62.100 0.053 0.000 1.114 87 T CB -0.602 68.288 68.868 0.037 0.000 0.867 87 T HN 0.645 nan 8.240 nan 0.000 0.513 88 E N 1.301 121.539 120.200 0.064 0.000 2.338 88 E HA -0.038 4.312 4.350 0.001 0.000 0.197 88 E C 1.392 178.101 176.600 0.181 0.000 1.007 88 E CA 0.615 57.050 56.400 0.059 0.000 0.849 88 E CB -0.173 29.531 29.700 0.007 0.000 0.774 88 E HN 0.565 nan 8.360 nan 0.000 0.506 89 D N -0.477 120.046 120.400 0.205 0.000 2.328 89 D HA 0.008 4.648 4.640 0.001 0.000 0.221 89 D C -0.231 176.258 176.300 0.316 0.000 1.072 89 D CA 0.245 54.427 54.000 0.303 0.000 0.850 89 D CB 0.291 41.222 40.800 0.219 0.000 0.922 89 D HN -0.006 nan 8.370 nan 0.000 0.516 90 T N 1.527 116.230 114.554 0.250 0.000 2.817 90 T HA 0.453 4.803 4.350 0.001 0.000 0.295 90 T C 0.213 175.042 174.700 0.214 0.000 0.958 90 T CA 0.026 62.252 62.100 0.210 0.000 1.157 90 T CB 0.967 69.921 68.868 0.145 0.000 0.898 90 T HN 0.164 nan 8.240 nan 0.000 0.536 91 A N 3.260 126.178 122.820 0.162 0.000 2.456 91 A HA 0.617 4.938 4.320 0.001 0.000 0.294 91 A C -0.509 177.043 177.584 -0.053 0.000 1.057 91 A CA -0.995 51.010 52.037 -0.053 0.000 0.623 91 A CB 0.724 19.448 19.000 -0.460 0.000 1.338 91 A HN 0.517 nan 8.150 nan 0.000 0.464 92 T N 1.637 116.082 114.554 -0.181 0.000 2.733 92 T HA 0.562 4.913 4.350 0.001 0.000 0.294 92 T C -1.155 173.299 174.700 -0.410 0.000 0.956 92 T CA 0.518 62.499 62.100 -0.198 0.000 0.987 92 T CB -0.305 68.445 68.868 -0.198 0.000 0.920 92 T HN 0.321 nan 8.240 nan 0.000 0.470 93 Y N 2.548 122.666 120.300 -0.304 0.000 2.323 93 Y HA 0.509 5.060 4.550 0.001 0.000 0.331 93 Y C -0.233 175.547 175.900 -0.200 0.000 1.092 93 Y CA -0.983 57.036 58.100 -0.134 0.000 1.150 93 Y CB 0.789 39.239 38.460 -0.018 0.000 1.200 93 Y HN 0.555 nan 8.280 nan 0.000 0.472 94 Y N 1.038 121.575 120.300 0.395 0.000 2.477 94 Y HA 0.569 5.119 4.550 0.001 0.000 0.347 94 Y C -0.250 175.787 175.900 0.229 0.000 0.981 94 Y CA -1.598 56.710 58.100 0.347 0.000 1.033 94 Y CB 1.407 40.132 38.460 0.442 0.000 1.245 94 Y HN 0.712 nan 8.280 nan 0.000 0.455 95 c N 0.736 119.397 118.600 0.102 0.000 2.435 95 c HA 1.051 5.621 4.570 0.001 0.000 0.333 95 c C -0.102 173.882 174.090 -0.177 0.000 1.202 95 c CA -0.728 55.365 56.329 -0.394 0.000 1.830 95 c CB 0.375 42.277 42.510 -1.015 0.000 2.326 95 c HN 1.116 nan 8.230 nan 0.000 0.507 96 A N 2.506 125.181 122.820 -0.241 0.000 2.608 96 A HA 0.729 5.050 4.320 0.001 0.000 0.292 96 A C -0.654 176.849 177.584 -0.134 0.000 1.066 96 A CA -0.688 51.122 52.037 -0.379 0.000 0.676 96 A CB 0.653 18.788 19.000 -1.442 0.000 1.277 96 A HN 1.175 nan 8.150 nan 0.000 0.413 97 N N -0.199 118.452 118.700 -0.082 0.000 2.444 97 N HA 0.159 4.899 4.740 0.001 0.000 0.255 97 N C 0.650 176.026 175.510 -0.222 0.000 1.255 97 N CA -0.240 52.684 53.050 -0.210 0.000 0.933 97 N CB 0.622 38.951 38.487 -0.264 0.000 1.143 97 N HN 0.795 nan 8.380 nan 0.000 0.453 98 W N 1.170 122.237 121.300 -0.389 0.000 2.338 98 W HA -0.163 4.497 4.660 0.001 0.000 0.304 98 W C 1.186 177.522 176.519 -0.304 0.000 1.212 98 W CA 1.414 58.572 57.345 -0.313 0.000 1.264 98 W CB -0.196 29.047 29.460 -0.361 0.000 1.142 98 W HN 0.617 nan 8.180 nan 0.000 0.512 99 D N -0.634 119.676 120.400 -0.150 0.000 2.218 99 D HA -0.056 4.585 4.640 0.001 0.000 0.204 99 D C 2.119 178.235 176.300 -0.307 0.000 0.976 99 D CA 2.161 56.006 54.000 -0.259 0.000 0.853 99 D CB -0.778 39.891 40.800 -0.218 0.000 0.939 99 D HN 0.345 nan 8.370 nan 0.000 0.481 100 G N 0.811 109.434 108.800 -0.294 0.000 2.176 100 G HA2 -0.300 3.661 3.960 0.001 0.000 0.253 100 G HA3 -0.300 3.661 3.960 0.001 0.000 0.253 100 G C 0.572 175.476 174.900 0.007 0.000 0.979 100 G CA 0.651 45.659 45.100 -0.153 0.000 0.641 100 G HN 0.381 nan 8.290 nan 0.000 0.530 101 D N -0.962 119.293 120.400 -0.241 0.000 2.249 101 D HA 0.234 4.875 4.640 0.001 0.000 0.205 101 D C 0.358 176.561 176.300 -0.161 0.000 0.962 101 D CA 0.764 54.591 54.000 -0.287 0.000 0.860 101 D CB 0.092 40.509 40.800 -0.638 0.000 0.955 101 D HN 0.496 nan 8.370 nan 0.000 0.505 102 Y N -0.363 119.997 120.300 0.100 0.000 2.328 102 Y HA 0.485 5.036 4.550 0.001 0.000 0.337 102 Y C -0.710 175.248 175.900 0.097 0.000 0.966 102 Y CA -1.673 56.516 58.100 0.148 0.000 1.136 102 Y CB 0.472 39.013 38.460 0.135 0.000 1.170 102 Y HN -0.151 nan 8.280 nan 0.000 0.470 103 W N 0.897 122.322 121.300 0.208 0.000 2.864 103 W HA 0.721 5.382 4.660 0.001 0.000 0.343 103 W C 0.476 177.085 176.519 0.151 0.000 1.109 103 W CA -1.085 56.348 57.345 0.147 0.000 1.192 103 W CB 1.733 31.235 29.460 0.069 0.000 1.426 103 W HN 0.703 nan 8.180 nan 0.000 0.529 104 G N 0.296 109.330 108.800 0.390 0.000 2.535 104 G HA2 0.285 4.246 3.960 0.001 0.000 0.282 104 G HA3 0.285 4.246 3.960 0.001 0.000 0.282 104 G C 0.161 175.253 174.900 0.321 0.000 1.350 104 G CA -0.431 44.826 45.100 0.262 0.000 1.039 104 G HN 0.588 nan 8.290 nan 0.000 0.509 105 Q N -0.909 119.020 119.800 0.216 0.000 2.389 105 Q HA 0.375 4.716 4.340 0.001 0.000 0.204 105 Q C 1.112 177.237 176.000 0.208 0.000 0.944 105 Q CA 0.421 56.340 55.803 0.194 0.000 0.908 105 Q CB 0.108 28.912 28.738 0.110 0.000 1.002 105 Q HN 1.221 nan 8.270 nan 0.000 0.493 106 G N 0.101 108.990 108.800 0.148 0.000 2.777 106 G HA2 -0.098 3.863 3.960 0.001 0.000 0.686 106 G HA3 -0.098 3.863 3.960 0.001 0.000 0.686 106 G C -0.726 174.080 174.900 -0.157 0.000 1.177 106 G CA -0.230 44.716 45.100 -0.257 0.000 0.775 106 G HN 0.195 nan 8.290 nan 0.000 0.613 107 T N 1.210 115.662 114.554 -0.170 0.000 2.991 107 T HA 0.541 4.891 4.350 0.001 0.000 0.303 107 T C -0.219 174.472 174.700 -0.015 0.000 1.015 107 T CA -0.359 61.710 62.100 -0.051 0.000 1.007 107 T CB 1.138 70.007 68.868 0.001 0.000 1.034 107 T HN 1.611 nan 8.240 nan 0.000 0.446 108 L N 6.303 127.521 121.223 -0.008 0.000 2.410 108 L HA 0.661 5.001 4.340 0.001 0.000 0.273 108 L C -0.925 175.974 176.870 0.049 0.000 1.152 108 L CA 0.317 55.176 54.840 0.032 0.000 0.855 108 L CB 0.683 42.753 42.059 0.019 0.000 1.129 108 L HN 0.476 nan 8.230 nan 0.000 0.463 109 V N 4.477 124.455 119.914 0.107 0.000 2.443 109 V HA 0.399 4.520 4.120 0.001 0.000 0.293 109 V C -0.057 176.084 176.094 0.080 0.000 1.021 109 V CA -0.536 61.788 62.300 0.039 0.000 0.848 109 V CB 1.611 33.374 31.823 -0.101 0.000 0.998 109 V HN 0.839 nan 8.190 nan 0.000 0.424 110 T N 4.582 119.160 114.554 0.040 0.000 2.767 110 T HA 0.493 4.843 4.350 0.001 0.000 0.284 110 T C -0.138 174.582 174.700 0.032 0.000 0.973 110 T CA -0.301 61.828 62.100 0.048 0.000 0.996 110 T CB 1.491 70.380 68.868 0.035 0.000 0.927 110 T HN 0.342 nan 8.240 nan 0.000 0.456 111 V N 3.611 123.554 119.914 0.047 0.000 2.383 111 V HA 0.687 4.808 4.120 0.001 0.000 0.275 111 V C 0.249 176.359 176.094 0.027 0.000 1.036 111 V CA -0.337 61.982 62.300 0.031 0.000 0.889 111 V CB 1.145 32.996 31.823 0.046 0.000 0.985 111 V HN 0.917 nan 8.190 nan 0.000 0.459 112 S N 3.361 119.069 115.700 0.014 0.000 2.537 112 S HA 0.634 5.104 4.470 0.001 0.000 0.270 112 S C 0.693 175.296 174.600 0.005 0.000 1.142 112 S CA 0.122 58.329 58.200 0.012 0.000 0.870 112 S CB 1.997 65.204 63.200 0.013 0.000 1.112 112 S HN 1.015 nan 8.310 nan 0.000 0.466 113 A N 1.965 124.788 122.820 0.005 0.000 2.259 113 A HA 0.538 4.859 4.320 0.001 0.000 0.212 113 A C 1.021 178.605 177.584 -0.000 0.000 1.178 113 A CA 1.189 53.227 52.037 0.001 0.000 0.734 113 A CB -0.928 18.073 19.000 0.002 0.000 0.774 113 A HN 1.227 nan 8.150 nan 0.000 0.481 114 A N 0.000 122.820 122.820 0.001 0.000 2.254 114 A HA 0.000 4.321 4.320 0.001 0.000 0.244 114 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 114 A CB 0.000 19.001 19.000 0.002 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486