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 1q5t_1_B DATA FIRST_RESID 1 DATA SEQUENCE NLFQFGDMIL QKTGXKEAVH SYAIYGcYcG WGGQGRAQDA TDRccFAQDc DATA SEQUENCE cYGRNLXXVX cXXXXXNPKT ATYTYSFENG DIVcGDXNDL cLRAVcEcDR DATA SEQUENCE AAAIcLGENV NTYDKNYEYY SIXSHcTEES EQc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.573 175.510 0.104 0.000 1.280 1 N CA 0.000 53.025 53.050 -0.042 0.000 0.885 1 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 2 L N -0.678 120.652 121.223 0.177 0.000 2.201 2 L HA 0.063 4.403 4.340 -0.001 0.000 0.212 2 L C 1.678 178.696 176.870 0.247 0.000 1.105 2 L CA 1.080 56.078 54.840 0.262 0.000 0.775 2 L CB -0.419 41.779 42.059 0.232 0.000 0.913 2 L HN 0.574 nan 8.230 nan 0.000 0.440 3 F N 0.983 120.974 119.950 0.067 0.000 2.134 3 F HA -0.263 4.264 4.527 -0.001 0.000 0.299 3 F C 2.479 178.311 175.800 0.055 0.000 1.097 3 F CA 1.664 59.693 58.000 0.048 0.000 1.264 3 F CB -0.177 38.839 39.000 0.026 0.000 1.001 3 F HN 0.084 nan 8.300 nan 0.000 0.479 4 Q N -0.951 119.040 119.800 0.319 0.000 2.079 4 Q HA -0.175 4.165 4.340 -0.001 0.000 0.200 4 Q C 2.187 178.269 176.000 0.137 0.000 0.974 4 Q CA 1.580 57.505 55.803 0.203 0.000 0.840 4 Q CB -0.614 28.106 28.738 -0.029 0.000 0.898 4 Q HN 0.476 nan 8.270 nan 0.000 0.430 5 F N 1.368 121.334 119.950 0.026 0.000 2.120 5 F HA -0.135 4.391 4.527 -0.001 0.000 0.300 5 F C 2.038 177.798 175.800 -0.066 0.000 1.095 5 F CA 1.742 59.742 58.000 0.000 0.000 1.249 5 F CB -0.870 38.162 39.000 0.053 0.000 0.995 5 F HN 0.028 nan 8.300 nan 0.000 0.480 6 G N -0.728 107.973 108.800 -0.165 0.000 2.422 6 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.218 6 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.218 6 G C 1.333 176.063 174.900 -0.283 0.000 1.146 6 G CA 1.065 45.982 45.100 -0.305 0.000 0.769 6 G HN 0.441 nan 8.290 nan 0.000 0.547 7 D N -0.150 120.119 120.400 -0.219 0.000 2.149 7 D HA -0.026 4.613 4.640 -0.001 0.000 0.201 7 D C 2.634 178.854 176.300 -0.134 0.000 0.972 7 D CA 0.725 54.636 54.000 -0.148 0.000 0.835 7 D CB -0.149 40.666 40.800 0.024 0.000 0.966 7 D HN 0.292 nan 8.370 nan 0.000 0.476 8 M N -0.259 119.275 119.600 -0.111 0.000 2.086 8 M HA -0.120 4.360 4.480 -0.001 0.000 0.261 8 M C 2.224 178.384 176.300 -0.233 0.000 1.067 8 M CA 1.145 56.359 55.300 -0.142 0.000 1.116 8 M CB -0.278 32.298 32.600 -0.040 0.000 1.348 8 M HN 0.137 nan 8.290 nan 0.000 0.407 9 I N 0.071 120.444 120.570 -0.328 0.000 2.208 9 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 9 I C 2.404 178.383 176.117 -0.230 0.000 1.097 9 I CA 0.835 61.926 61.300 -0.349 0.000 1.363 9 I CB -0.403 37.293 38.000 -0.506 0.000 1.051 9 I HN 0.276 nan 8.210 nan 0.000 0.413 10 L N 0.716 121.808 121.223 -0.219 0.000 2.017 10 L HA -0.245 4.094 4.340 -0.001 0.000 0.208 10 L C 2.465 179.211 176.870 -0.207 0.000 1.073 10 L CA 1.885 56.621 54.840 -0.173 0.000 0.745 10 L CB -0.892 41.069 42.059 -0.163 0.000 0.894 10 L HN 0.249 nan 8.230 nan 0.000 0.432 11 Q N -0.795 118.806 119.800 -0.332 0.000 2.061 11 Q HA -0.209 4.130 4.340 -0.001 0.000 0.204 11 Q C 2.082 177.842 176.000 -0.400 0.000 0.984 11 Q CA 1.833 57.278 55.803 -0.598 0.000 0.846 11 Q CB -0.099 27.853 28.738 -1.310 0.000 0.902 11 Q HN 0.386 nan 8.270 nan 0.000 0.421 12 K N -0.638 119.607 120.400 -0.258 0.000 2.211 12 K HA 0.004 4.324 4.320 -0.001 0.000 0.201 12 K C 1.931 178.503 176.600 -0.046 0.000 1.052 12 K CA 1.561 57.799 56.287 -0.081 0.000 0.973 12 K CB 0.413 32.880 32.500 -0.054 0.000 0.766 12 K HN 0.366 nan 8.250 nan 0.000 0.466 13 T N -3.160 111.349 114.554 -0.075 0.000 2.975 13 T HA 0.257 4.606 4.350 -0.001 0.000 0.261 13 T C 0.925 175.597 174.700 -0.047 0.000 0.984 13 T CA 0.487 62.564 62.100 -0.039 0.000 0.911 13 T CB 0.468 69.335 68.868 -0.002 0.000 1.127 13 T HN 0.264 nan 8.240 nan 0.000 0.514 17 E N 1.119 121.303 120.200 -0.027 0.000 2.130 17 E HA 0.245 4.595 4.350 -0.001 0.000 0.284 17 E C 0.592 177.200 176.600 0.013 0.000 1.018 17 E CA -0.078 56.322 56.400 0.000 0.000 0.817 17 E CB 1.266 31.012 29.700 0.077 0.000 1.078 17 E HN 0.667 nan 8.360 nan 0.000 0.396 18 A N 3.586 126.406 122.820 -0.001 0.000 1.958 18 A HA -0.224 4.096 4.320 -0.001 0.000 0.221 18 A C 2.020 179.626 177.584 0.036 0.000 1.178 18 A CA 2.070 54.145 52.037 0.064 0.000 0.642 18 A CB -0.756 18.224 19.000 -0.033 0.000 0.816 18 A HN 0.557 nan 8.150 nan 0.000 0.453 19 V N -3.818 116.077 119.914 -0.033 0.000 2.913 19 V HA -0.137 3.983 4.120 -0.001 0.000 0.260 19 V C 1.645 177.655 176.094 -0.140 0.000 1.098 19 V CA 2.160 64.406 62.300 -0.091 0.000 1.121 19 V CB -1.362 30.349 31.823 -0.187 0.000 0.714 19 V HN 0.689 nan 8.190 nan 0.000 0.487 20 H N -0.003 119.062 119.070 -0.009 0.000 2.594 20 H HA 0.352 4.907 4.556 -0.001 0.000 0.279 20 H C 1.473 176.773 175.328 -0.046 0.000 1.042 20 H CA 0.399 56.436 56.048 -0.017 0.000 1.177 20 H CB 0.586 30.330 29.762 -0.030 0.000 1.524 20 H HN 0.738 nan 8.280 nan 0.000 0.537 21 S N -1.972 113.746 115.700 0.030 0.000 5.007 21 S HA -0.027 4.443 4.470 -0.001 0.000 0.151 21 S C 1.193 175.797 174.600 0.007 0.000 1.182 21 S CA -0.540 57.629 58.200 -0.051 0.000 1.145 21 S CB -0.221 62.722 63.200 -0.427 0.000 2.073 21 S HN 0.154 nan 8.310 nan 0.000 0.745 22 Y N 2.803 123.180 120.300 0.129 0.000 2.207 22 Y HA 0.027 4.576 4.550 -0.001 0.000 0.287 22 Y C 3.089 179.079 175.900 0.150 0.000 1.156 22 Y CA 1.095 59.258 58.100 0.105 0.000 1.182 22 Y CB -0.749 37.699 38.460 -0.021 0.000 0.979 22 Y HN 0.584 nan 8.280 nan 0.000 0.521 23 A N 0.842 123.812 122.820 0.250 0.000 2.054 23 A HA -0.217 4.102 4.320 -0.001 0.000 0.223 23 A C 1.749 179.483 177.584 0.250 0.000 1.169 23 A CA 2.187 54.365 52.037 0.234 0.000 0.655 23 A CB -1.243 17.849 19.000 0.155 0.000 0.812 23 A HN 0.711 nan 8.150 nan 0.000 0.462 24 I N -6.064 114.596 120.570 0.150 0.000 3.817 24 I HA 0.425 4.595 4.170 -0.001 0.000 0.325 24 I C -0.088 176.078 176.117 0.082 0.000 1.550 24 I CA -0.811 60.516 61.300 0.045 0.000 1.100 24 I CB 0.185 37.995 38.000 -0.315 0.000 1.216 24 I HN 0.095 nan 8.210 nan 0.000 0.481 25 Y N 2.900 123.231 120.300 0.051 0.000 2.320 25 Y HA 0.677 5.227 4.550 -0.001 0.000 0.334 25 Y C 1.135 177.067 175.900 0.053 0.000 1.055 25 Y CA 0.899 59.017 58.100 0.030 0.000 1.143 25 Y CB 0.977 39.450 38.460 0.022 0.000 1.193 25 Y HN 0.469 nan 8.280 nan 0.000 0.477 26 G N 2.848 111.541 108.800 -0.178 0.000 2.575 26 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.267 26 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.267 26 G C 0.529 175.461 174.900 0.054 0.000 1.264 26 G CA -0.074 44.906 45.100 -0.200 0.000 0.935 26 G HN 0.859 nan 8.290 nan 0.000 0.568 27 c N -1.117 117.481 118.600 -0.004 0.000 2.912 27 c HA 0.476 5.045 4.570 -0.001 0.000 0.274 27 c C 1.820 175.595 174.090 -0.526 0.000 1.248 27 c CA 1.155 57.375 56.329 -0.181 0.000 1.694 27 c CB -1.018 41.336 42.510 -0.259 0.000 2.024 27 c HN 0.504 nan 8.230 nan 0.000 0.605 28 Y N -2.176 118.186 120.300 0.103 0.000 2.512 28 Y HA 0.118 4.668 4.550 -0.001 0.000 0.268 28 Y C 2.357 178.347 175.900 0.151 0.000 1.102 28 Y CA 0.177 58.354 58.100 0.128 0.000 1.261 28 Y CB -0.459 38.096 38.460 0.158 0.000 1.250 28 Y HN 0.189 nan 8.280 nan 0.000 0.506 29 c N 0.072 118.860 118.600 0.314 0.000 2.475 29 c HA 0.204 4.774 4.570 -0.001 0.000 0.279 29 c C 2.073 176.329 174.090 0.276 0.000 1.322 29 c CA 0.972 57.481 56.329 0.301 0.000 1.734 29 c CB -1.228 41.503 42.510 0.369 0.000 2.005 29 c HN 0.592 nan 8.230 nan 0.000 0.495 30 G N -1.816 107.148 108.800 0.274 0.000 2.882 30 G HA2 0.309 4.268 3.960 -0.001 0.000 0.164 30 G HA3 0.309 4.268 3.960 -0.001 0.000 0.164 30 G C -1.143 173.928 174.900 0.285 0.000 1.429 30 G CA -0.390 44.906 45.100 0.327 0.000 1.059 30 G HN 0.436 nan 8.290 nan 0.000 0.581 31 W N 1.280 122.616 121.300 0.061 0.000 1.738 31 W HA 0.575 5.235 4.660 -0.001 0.000 0.399 31 W C 0.745 177.264 176.519 0.001 0.000 0.744 31 W CA -0.122 57.249 57.345 0.044 0.000 1.695 31 W CB 0.548 30.042 29.460 0.056 0.000 1.820 31 W HN 0.648 nan 8.180 nan 0.000 0.262 32 G N -0.470 108.344 108.800 0.024 0.000 2.581 32 G HA2 0.447 4.406 3.960 -0.001 0.000 0.194 32 G HA3 0.447 4.406 3.960 -0.001 0.000 0.194 32 G C 0.984 175.771 174.900 -0.188 0.000 1.814 32 G CA 0.281 45.318 45.100 -0.106 0.000 0.745 32 G HN 0.611 nan 8.290 nan 0.000 0.802 33 G N -0.470 108.092 108.800 -0.396 0.000 2.143 33 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.249 33 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.249 33 G C 0.137 175.007 174.900 -0.050 0.000 0.981 33 G CA 1.377 46.408 45.100 -0.115 0.000 0.665 33 G HN 1.353 nan 8.290 nan 0.000 0.528 34 Q N -2.159 117.444 119.800 -0.329 0.000 2.630 34 Q HA 0.665 5.004 4.340 -0.001 0.000 0.295 34 Q C 0.350 176.251 176.000 -0.165 0.000 0.944 34 Q CA -0.292 55.459 55.803 -0.086 0.000 0.766 34 Q CB 1.364 30.087 28.738 -0.026 0.000 1.471 34 Q HN 1.987 nan 8.270 nan 0.000 0.416 35 G N 0.463 109.266 108.800 0.004 0.000 2.728 35 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.294 35 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.294 35 G C -1.198 173.773 174.900 0.119 0.000 1.342 35 G CA -0.430 44.689 45.100 0.031 0.000 0.866 35 G HN 0.694 nan 8.290 nan 0.000 0.534 36 R N 0.005 120.565 120.500 0.100 0.000 2.500 36 R HA 0.681 5.020 4.340 -0.001 0.000 0.277 36 R C 0.771 177.162 176.300 0.151 0.000 1.026 36 R CA 0.049 56.202 56.100 0.089 0.000 1.058 36 R CB 1.023 31.337 30.300 0.024 0.000 1.078 36 R HN 1.336 nan 8.270 nan 0.000 0.509 37 A N 2.278 125.151 122.820 0.087 0.000 2.491 37 A HA 0.007 4.327 4.320 -0.001 0.000 0.261 37 A C 0.543 178.073 177.584 -0.089 0.000 1.101 37 A CA -0.274 51.792 52.037 0.049 0.000 0.772 37 A CB 0.333 19.256 19.000 -0.128 0.000 1.043 37 A HN 0.722 nan 8.150 nan 0.000 0.501 38 Q N 1.029 120.688 119.800 -0.235 0.000 2.187 38 Q HA 0.021 4.360 4.340 -0.001 0.000 0.199 38 Q C 0.017 175.786 176.000 -0.386 0.000 0.957 38 Q CA 1.568 57.065 55.803 -0.509 0.000 0.857 38 Q CB 0.097 28.039 28.738 -1.327 0.000 0.929 38 Q HN 1.024 nan 8.270 nan 0.000 0.453 39 D N -3.123 117.134 120.400 -0.239 0.000 2.970 39 D HA 0.264 4.904 4.640 -0.001 0.000 0.344 39 D C 0.253 176.548 176.300 -0.010 0.000 1.365 39 D CA 0.057 54.005 54.000 -0.086 0.000 0.910 39 D CB -0.242 40.544 40.800 -0.023 0.000 1.445 39 D HN -0.158 nan 8.370 nan 0.000 0.532 40 A N -0.352 122.487 122.820 0.032 0.000 1.929 40 A HA -0.004 4.316 4.320 -0.001 0.000 0.216 40 A C 1.964 179.578 177.584 0.049 0.000 1.176 40 A CA 2.334 54.393 52.037 0.036 0.000 0.628 40 A CB -1.232 17.793 19.000 0.042 0.000 0.816 40 A HN 0.576 nan 8.150 nan 0.000 0.444 41 T N -0.037 114.562 114.554 0.075 0.000 2.684 41 T HA -0.164 4.186 4.350 -0.001 0.000 0.267 41 T C 1.722 176.481 174.700 0.097 0.000 1.036 41 T CA 1.816 63.958 62.100 0.069 0.000 1.148 41 T CB -0.402 68.464 68.868 -0.002 0.000 0.863 41 T HN 0.507 nan 8.240 nan 0.000 0.436 42 D N 0.496 120.984 120.400 0.145 0.000 2.144 42 D HA -0.029 4.610 4.640 -0.001 0.000 0.199 42 D C 2.412 178.797 176.300 0.142 0.000 0.984 42 D CA 0.865 54.973 54.000 0.179 0.000 0.834 42 D CB -0.064 40.794 40.800 0.096 0.000 0.955 42 D HN 0.273 nan 8.370 nan 0.000 0.465 43 R N -0.353 120.189 120.500 0.070 0.000 2.091 43 R HA -0.113 4.226 4.340 -0.001 0.000 0.238 43 R C 2.599 178.928 176.300 0.049 0.000 1.136 43 R CA 1.278 57.413 56.100 0.059 0.000 0.959 43 R CB -0.707 29.610 30.300 0.029 0.000 0.856 43 R HN 0.297 nan 8.270 nan 0.000 0.437 44 c N 0.004 118.621 118.600 0.028 0.000 2.398 44 c HA -0.192 4.377 4.570 -0.001 0.000 0.276 44 c C 2.982 177.061 174.090 -0.018 0.000 1.222 44 c CA 0.435 56.758 56.329 -0.009 0.000 1.746 44 c CB -0.964 41.536 42.510 -0.016 0.000 2.039 44 c HN 0.626 nan 8.230 nan 0.000 0.470 45 c N -0.434 118.199 118.600 0.054 0.000 2.440 45 c HA -0.089 4.480 4.570 -0.001 0.000 0.278 45 c C 2.441 176.566 174.090 0.058 0.000 1.295 45 c CA 0.733 57.107 56.329 0.075 0.000 1.738 45 c CB -1.696 40.929 42.510 0.193 0.000 1.987 45 c HN 0.694 nan 8.230 nan 0.000 0.492 46 F N 2.259 122.154 119.950 -0.091 0.000 2.134 46 F HA -0.090 4.437 4.527 -0.001 0.000 0.299 46 F C 2.430 178.097 175.800 -0.222 0.000 1.097 46 F CA 1.344 59.179 58.000 -0.275 0.000 1.264 46 F CB -0.206 38.423 39.000 -0.619 0.000 1.001 46 F HN 0.160 nan 8.300 nan 0.000 0.479 47 A N 0.033 122.638 122.820 -0.359 0.000 1.908 47 A HA -0.305 4.014 4.320 -0.001 0.000 0.218 47 A C 2.203 179.551 177.584 -0.393 0.000 1.181 47 A CA 1.962 53.756 52.037 -0.405 0.000 0.627 47 A CB -1.096 17.785 19.000 -0.199 0.000 0.818 47 A HN 0.629 nan 8.150 nan 0.000 0.445 48 Q N -0.535 119.051 119.800 -0.357 0.000 2.050 48 Q HA -0.244 4.095 4.340 -0.001 0.000 0.202 48 Q C 1.372 177.016 176.000 -0.594 0.000 0.980 48 Q CA 1.861 57.372 55.803 -0.488 0.000 0.840 48 Q CB -0.214 28.179 28.738 -0.574 0.000 0.898 48 Q HN 0.626 nan 8.270 nan 0.000 0.424 49 D N -0.044 120.076 120.400 -0.467 0.000 2.116 49 D HA -0.182 4.457 4.640 -0.001 0.000 0.193 49 D C 1.983 178.112 176.300 -0.285 0.000 0.998 49 D CA 1.388 55.188 54.000 -0.334 0.000 0.836 49 D CB -0.591 40.134 40.800 -0.124 0.000 0.951 49 D HN 0.354 nan 8.370 nan 0.000 0.449 50 c N 0.175 118.505 118.600 -0.450 0.000 2.440 50 c HA -0.105 4.465 4.570 -0.001 0.000 0.278 50 c C 3.034 177.006 174.090 -0.197 0.000 1.295 50 c CA 0.039 56.158 56.329 -0.350 0.000 1.738 50 c CB -1.036 41.174 42.510 -0.501 0.000 1.987 50 c HN 0.514 nan 8.230 nan 0.000 0.492 51 c N -0.279 118.195 118.600 -0.210 0.000 2.429 51 c HA -0.137 4.433 4.570 -0.001 0.000 0.277 51 c C 2.593 176.714 174.090 0.051 0.000 1.262 51 c CA 0.954 57.221 56.329 -0.102 0.000 1.733 51 c CB -1.522 40.907 42.510 -0.137 0.000 2.010 51 c HN 0.689 nan 8.230 nan 0.000 0.483 52 Y N 0.441 120.653 120.300 -0.147 0.000 2.181 52 Y HA -0.097 4.453 4.550 -0.001 0.000 0.288 52 Y C 2.710 178.557 175.900 -0.088 0.000 1.146 52 Y CA 0.754 58.787 58.100 -0.112 0.000 1.164 52 Y CB -0.595 37.801 38.460 -0.106 0.000 0.982 52 Y HN 0.487 nan 8.280 nan 0.000 0.515 53 G N -0.074 108.778 108.800 0.086 0.000 2.509 53 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.218 53 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.218 53 G C 1.475 176.374 174.900 -0.000 0.000 1.124 53 G CA 0.135 45.251 45.100 0.026 0.000 0.776 53 G HN 0.327 nan 8.290 nan 0.000 0.547 54 R N -0.004 120.491 120.500 -0.007 0.000 2.313 54 R HA 0.105 4.445 4.340 -0.001 0.000 0.199 54 R C 0.152 176.440 176.300 -0.020 0.000 0.958 54 R CA -0.054 56.034 56.100 -0.020 0.000 1.047 54 R CB 0.073 30.355 30.300 -0.031 0.000 0.955 54 R HN 0.151 nan 8.270 nan 0.000 0.481 55 N N 0.954 119.642 118.700 -0.020 0.000 2.696 55 N HA 0.119 4.858 4.740 -0.001 0.000 0.246 55 N C -1.051 174.437 175.510 -0.036 0.000 1.057 55 N CA -0.253 52.777 53.050 -0.034 0.000 0.867 55 N CB 0.947 39.409 38.487 -0.042 0.000 1.141 55 N HN -0.109 nan 8.380 nan 0.000 0.517 68 P HA -0.135 nan 4.420 nan 0.000 0.221 68 P C 0.818 178.007 177.300 -0.185 0.000 1.145 68 P CA 0.933 63.807 63.100 -0.378 0.000 0.795 68 P CB 0.263 31.421 31.700 -0.903 0.000 0.775 69 K N -1.040 119.304 120.400 -0.093 0.000 2.103 69 K HA -0.043 4.276 4.320 -0.001 0.000 0.204 69 K C 1.915 178.499 176.600 -0.028 0.000 1.052 69 K CA 1.945 58.218 56.287 -0.023 0.000 0.945 69 K CB -0.578 31.918 32.500 -0.007 0.000 0.722 69 K HN 0.306 nan 8.250 nan 0.000 0.443 70 T N -1.783 112.743 114.554 -0.046 0.000 3.037 70 T HA 0.225 4.575 4.350 -0.001 0.000 0.251 70 T C 0.883 175.548 174.700 -0.058 0.000 1.079 70 T CA -0.120 61.955 62.100 -0.043 0.000 1.067 70 T CB 0.149 68.997 68.868 -0.033 0.000 0.948 70 T HN 0.054 nan 8.240 nan 0.000 0.496 71 A N 2.315 125.095 122.820 -0.067 0.000 2.507 71 A HA 0.400 4.719 4.320 -0.001 0.000 0.281 71 A C 0.401 177.926 177.584 -0.099 0.000 1.154 71 A CA 0.015 52.022 52.037 -0.050 0.000 0.828 71 A CB -0.761 18.219 19.000 -0.034 0.000 1.069 71 A HN 0.404 nan 8.150 nan 0.000 0.522 72 T N 4.652 119.149 114.554 -0.096 0.000 2.811 72 T HA 0.471 4.821 4.350 -0.001 0.000 0.309 72 T C -0.160 174.493 174.700 -0.078 0.000 1.005 72 T CA 0.053 62.049 62.100 -0.173 0.000 0.955 72 T CB -0.414 68.387 68.868 -0.112 0.000 0.970 72 T HN 0.542 nan 8.240 nan 0.000 0.496 73 Y N 0.700 121.049 120.300 0.082 0.000 2.480 73 Y HA 0.779 5.329 4.550 -0.001 0.000 0.323 73 Y C 0.653 176.654 175.900 0.169 0.000 1.267 73 Y CA -1.683 56.473 58.100 0.094 0.000 1.336 73 Y CB 0.042 38.542 38.460 0.067 0.000 1.361 73 Y HN 0.366 nan 8.280 nan 0.000 0.518 74 T N 1.186 116.003 114.554 0.438 0.000 2.824 74 T HA 0.653 5.003 4.350 -0.001 0.000 0.280 74 T C -1.440 173.523 174.700 0.439 0.000 0.995 74 T CA -0.388 61.928 62.100 0.360 0.000 1.009 74 T CB -0.038 68.929 68.868 0.165 0.000 0.955 74 T HN 0.863 nan 8.240 nan 0.000 0.452 75 Y N 0.972 121.403 120.300 0.218 0.000 2.624 75 Y HA 0.713 5.263 4.550 -0.001 0.000 0.334 75 Y C -0.945 175.050 175.900 0.159 0.000 1.155 75 Y CA -1.133 57.070 58.100 0.171 0.000 1.046 75 Y CB 0.931 39.514 38.460 0.205 0.000 1.316 75 Y HN 0.736 nan 8.280 nan 0.000 0.457 76 S N 1.676 117.406 115.700 0.050 0.000 2.599 76 S HA 0.717 5.187 4.470 -0.001 0.000 0.294 76 S C -1.763 172.956 174.600 0.198 0.000 1.094 76 S CA -0.691 57.489 58.200 -0.033 0.000 0.931 76 S CB 2.356 65.551 63.200 -0.008 0.000 1.093 76 S HN 0.814 nan 8.310 nan 0.000 0.488 77 F N 1.141 121.100 119.950 0.015 0.000 2.366 77 F HA 0.537 5.064 4.527 -0.001 0.000 0.366 77 F C -0.397 175.425 175.800 0.038 0.000 1.096 77 F CA -0.646 57.404 58.000 0.084 0.000 1.060 77 F CB 0.771 39.841 39.000 0.117 0.000 1.282 77 F HN 0.772 nan 8.300 nan 0.000 0.450 78 E N 4.782 124.792 120.200 -0.317 0.000 2.235 78 E HA 0.265 4.614 4.350 -0.001 0.000 0.252 78 E C -0.844 175.557 176.600 -0.332 0.000 0.886 78 E CA -0.710 55.522 56.400 -0.279 0.000 0.767 78 E CB 0.716 30.347 29.700 -0.116 0.000 1.205 78 E HN 0.747 nan 8.360 nan 0.000 0.421 79 N N 2.526 121.010 118.700 -0.360 0.000 2.699 79 N HA -0.262 4.478 4.740 -0.001 0.000 0.257 79 N C 0.577 175.921 175.510 -0.277 0.000 1.077 79 N CA 0.295 53.196 53.050 -0.249 0.000 0.702 79 N CB -0.753 37.652 38.487 -0.136 0.000 0.886 79 N HN 0.931 nan 8.380 nan 0.000 0.549 80 G N -0.881 107.661 108.800 -0.431 0.000 2.299 80 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.237 80 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.237 80 G C -0.445 174.282 174.900 -0.289 0.000 1.027 80 G CA 0.451 45.388 45.100 -0.271 0.000 0.619 80 G HN 0.519 nan 8.290 nan 0.000 0.513 81 D N 0.511 120.695 120.400 -0.360 0.000 2.256 81 D HA 0.608 5.247 4.640 -0.001 0.000 0.246 81 D C 0.052 176.335 176.300 -0.030 0.000 1.042 81 D CA -0.360 53.566 54.000 -0.124 0.000 0.841 81 D CB 1.828 42.579 40.800 -0.081 0.000 1.223 81 D HN 0.273 nan 8.370 nan 0.000 0.470 82 I N 1.505 122.175 120.570 0.167 0.000 2.325 82 I HA 0.164 4.333 4.170 -0.001 0.000 0.291 82 I C -0.269 175.941 176.117 0.154 0.000 1.019 82 I CA -0.554 60.913 61.300 0.279 0.000 1.302 82 I CB 1.266 39.434 38.000 0.280 0.000 1.401 82 I HN -0.077 nan 8.210 nan 0.000 0.485 83 V N 6.032 126.049 119.914 0.172 0.000 2.444 83 V HA 0.257 4.377 4.120 -0.001 0.000 0.294 83 V C -0.308 175.867 176.094 0.134 0.000 1.022 83 V CA -0.684 61.678 62.300 0.104 0.000 0.850 83 V CB 1.513 33.374 31.823 0.062 0.000 0.992 83 V HN 0.780 nan 8.190 nan 0.000 0.426 84 c N 4.081 122.724 118.600 0.070 0.000 2.394 84 c HA 0.475 5.044 4.570 -0.001 0.000 0.362 84 c C 1.726 175.849 174.090 0.056 0.000 1.268 84 c CA 0.164 56.524 56.329 0.052 0.000 1.828 84 c CB 0.192 42.667 42.510 -0.059 0.000 2.442 84 c HN 1.109 nan 8.230 nan 0.000 0.549 85 G N 2.111 110.966 108.800 0.092 0.000 2.683 85 G HA2 0.005 3.965 3.960 -0.001 0.000 0.213 85 G HA3 0.005 3.965 3.960 -0.001 0.000 0.213 85 G C 0.370 175.303 174.900 0.055 0.000 1.142 85 G CA 0.181 45.322 45.100 0.069 0.000 0.793 85 G HN 0.701 nan 8.290 nan 0.000 0.534 89 D N 3.526 123.936 120.400 0.016 0.000 2.662 89 D HA -0.063 4.576 4.640 -0.001 0.000 0.237 89 D C 1.553 177.857 176.300 0.006 0.000 1.154 89 D CA 0.087 54.095 54.000 0.013 0.000 0.861 89 D CB 0.860 41.674 40.800 0.022 0.000 1.146 89 D HN 0.108 nan 8.370 nan 0.000 0.518 90 L N 4.218 125.439 121.223 -0.003 0.000 1.990 90 L HA -0.265 4.075 4.340 -0.001 0.000 0.213 90 L C 2.773 179.632 176.870 -0.018 0.000 1.072 90 L CA 1.445 56.278 54.840 -0.012 0.000 0.755 90 L CB -1.506 40.544 42.059 -0.014 0.000 0.889 90 L HN 0.665 nan 8.230 nan 0.000 0.432 91 c N 0.416 119.005 118.600 -0.018 0.000 2.413 91 c HA -0.185 4.385 4.570 -0.001 0.000 0.278 91 c C 2.978 177.059 174.090 -0.014 0.000 1.224 91 c CA 0.749 57.061 56.329 -0.029 0.000 1.732 91 c CB -0.961 41.531 42.510 -0.029 0.000 2.050 91 c HN 0.426 nan 8.230 nan 0.000 0.463 92 L N 0.588 121.825 121.223 0.023 0.000 2.017 92 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 92 L C 2.927 179.823 176.870 0.043 0.000 1.073 92 L CA 1.873 56.768 54.840 0.091 0.000 0.745 92 L CB -0.951 41.182 42.059 0.124 0.000 0.894 92 L HN 0.303 nan 8.230 nan 0.000 0.432 93 R N 0.909 121.409 120.500 0.000 0.000 2.080 93 R HA -0.155 4.184 4.340 -0.001 0.000 0.236 93 R C 2.236 178.482 176.300 -0.091 0.000 1.137 93 R CA 2.030 58.103 56.100 -0.046 0.000 0.943 93 R CB -0.926 29.360 30.300 -0.024 0.000 0.846 93 R HN 0.331 nan 8.270 nan 0.000 0.431 94 A N -0.451 122.329 122.820 -0.067 0.000 1.902 94 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 94 A C 2.421 179.952 177.584 -0.089 0.000 1.181 94 A CA 1.763 53.757 52.037 -0.071 0.000 0.623 94 A CB -0.744 18.224 19.000 -0.053 0.000 0.818 94 A HN 0.191 nan 8.150 nan 0.000 0.443 95 V N -1.023 118.831 119.914 -0.100 0.000 2.295 95 V HA -0.303 3.817 4.120 -0.001 0.000 0.246 95 V C 2.690 178.674 176.094 -0.183 0.000 1.049 95 V CA 1.892 64.128 62.300 -0.106 0.000 1.024 95 V CB -1.092 30.678 31.823 -0.088 0.000 0.648 95 V HN 0.802 nan 8.190 nan 0.000 0.447 96 c N 0.451 118.769 118.600 -0.471 0.000 2.413 96 c HA -0.171 4.398 4.570 -0.001 0.000 0.276 96 c C 2.818 176.625 174.090 -0.472 0.000 1.248 96 c CA 1.449 57.158 56.329 -1.032 0.000 1.742 96 c CB -1.026 40.868 42.510 -1.028 0.000 2.017 96 c HN 0.614 nan 8.230 nan 0.000 0.481 97 E N -0.128 119.917 120.200 -0.257 0.000 2.072 97 E HA -0.156 4.193 4.350 -0.001 0.000 0.191 97 E C 2.297 178.822 176.600 -0.126 0.000 0.985 97 E CA 1.565 57.873 56.400 -0.154 0.000 0.801 97 E CB -0.778 28.862 29.700 -0.100 0.000 0.750 97 E HN 0.770 nan 8.360 nan 0.000 0.452 98 c N 1.632 120.174 118.600 -0.095 0.000 2.413 98 c HA -0.150 4.420 4.570 -0.001 0.000 0.276 98 c C 2.303 176.283 174.090 -0.183 0.000 1.236 98 c CA 0.839 57.116 56.329 -0.086 0.000 1.735 98 c CB -0.887 41.678 42.510 0.092 0.000 2.031 98 c HN 0.401 nan 8.230 nan 0.000 0.474 99 D N 0.136 120.423 120.400 -0.187 0.000 2.104 99 D HA -0.145 4.495 4.640 -0.001 0.000 0.194 99 D C 2.274 178.534 176.300 -0.066 0.000 0.994 99 D CA 1.215 55.054 54.000 -0.267 0.000 0.830 99 D CB -0.571 40.178 40.800 -0.084 0.000 0.959 99 D HN 0.564 nan 8.370 nan 0.000 0.452 100 R N 0.881 121.323 120.500 -0.097 0.000 2.073 100 R HA -0.071 4.269 4.340 -0.001 0.000 0.234 100 R C 2.101 178.394 176.300 -0.011 0.000 1.134 100 R CA 1.588 57.668 56.100 -0.034 0.000 0.952 100 R CB -0.276 29.990 30.300 -0.058 0.000 0.850 100 R HN 0.094 nan 8.270 nan 0.000 0.433 101 A N 0.924 123.714 122.820 -0.051 0.000 1.908 101 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 101 A C 2.402 179.963 177.584 -0.038 0.000 1.181 101 A CA 1.834 53.842 52.037 -0.048 0.000 0.627 101 A CB -0.786 18.169 19.000 -0.076 0.000 0.818 101 A HN 0.602 nan 8.150 nan 0.000 0.445 102 A N -0.466 122.326 122.820 -0.048 0.000 1.929 102 A HA 0.285 4.604 4.320 -0.001 0.000 0.216 102 A C 2.473 180.107 177.584 0.084 0.000 1.176 102 A CA 1.728 53.762 52.037 -0.005 0.000 0.628 102 A CB -0.888 18.061 19.000 -0.085 0.000 0.816 102 A HN 1.002 nan 8.150 nan 0.000 0.444 103 A N 0.067 122.987 122.820 0.167 0.000 1.898 103 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 103 A C 2.086 179.657 177.584 -0.021 0.000 1.181 103 A CA 1.474 53.538 52.037 0.045 0.000 0.620 103 A CB -0.575 18.455 19.000 0.050 0.000 0.819 103 A HN 0.484 nan 8.150 nan 0.000 0.442 104 I N -0.965 119.612 120.570 0.012 0.000 2.252 104 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 104 I C 2.685 178.800 176.117 -0.005 0.000 1.102 104 I CA 1.146 62.454 61.300 0.013 0.000 1.385 104 I CB -0.404 37.612 38.000 0.026 0.000 1.064 104 I HN 0.562 nan 8.210 nan 0.000 0.414 105 c N 1.264 119.854 118.600 -0.015 0.000 2.429 105 c HA -0.130 4.439 4.570 -0.001 0.000 0.277 105 c C 2.756 176.828 174.090 -0.030 0.000 1.262 105 c CA 0.776 57.093 56.329 -0.020 0.000 1.733 105 c CB -0.985 41.508 42.510 -0.028 0.000 2.010 105 c HN 0.408 nan 8.230 nan 0.000 0.483 106 L N 0.847 122.022 121.223 -0.080 0.000 2.083 106 L HA 0.009 4.348 4.340 -0.001 0.000 0.209 106 L C 2.872 179.718 176.870 -0.040 0.000 1.083 106 L CA 1.701 56.464 54.840 -0.129 0.000 0.752 106 L CB -1.098 40.702 42.059 -0.431 0.000 0.899 106 L HN 0.582 nan 8.230 nan 0.000 0.433 107 G N -0.384 108.390 108.800 -0.042 0.000 2.418 107 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.217 107 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.217 107 G C 1.372 176.284 174.900 0.020 0.000 1.158 107 G CA 0.445 45.543 45.100 -0.003 0.000 0.771 107 G HN 0.402 nan 8.290 nan 0.000 0.545 108 E N 0.403 120.613 120.200 0.016 0.000 2.331 108 E HA -0.056 4.294 4.350 -0.001 0.000 0.199 108 E C 1.148 177.769 176.600 0.035 0.000 1.008 108 E CA 0.534 56.949 56.400 0.024 0.000 0.843 108 E CB 0.069 29.779 29.700 0.017 0.000 0.761 108 E HN 0.369 nan 8.360 nan 0.000 0.507 109 N N -0.267 118.461 118.700 0.047 0.000 2.200 109 N HA 0.032 4.771 4.740 -0.001 0.000 0.224 109 N C 0.954 176.531 175.510 0.111 0.000 1.179 109 N CA 0.065 53.157 53.050 0.070 0.000 0.877 109 N CB 1.252 39.778 38.487 0.064 0.000 1.072 109 N HN -0.036 nan 8.380 nan 0.000 0.519 110 V N 2.167 122.145 119.914 0.107 0.000 2.594 110 V HA -0.253 3.867 4.120 -0.001 0.000 0.253 110 V C 1.786 177.958 176.094 0.129 0.000 1.069 110 V CA 1.875 64.254 62.300 0.131 0.000 1.082 110 V CB -0.539 31.327 31.823 0.071 0.000 0.680 110 V HN 0.495 nan 8.190 nan 0.000 0.469 111 N N 0.762 119.518 118.700 0.093 0.000 2.192 111 N HA -0.185 4.554 4.740 -0.001 0.000 0.188 111 N C 1.283 176.858 175.510 0.107 0.000 1.013 111 N CA 1.786 54.885 53.050 0.082 0.000 0.863 111 N CB -0.530 37.992 38.487 0.059 0.000 0.990 111 N HN 0.587 nan 8.380 nan 0.000 0.430 112 T N -4.859 109.774 114.554 0.131 0.000 3.134 112 T HA 0.070 4.420 4.350 -0.001 0.000 0.260 112 T C 0.006 174.830 174.700 0.206 0.000 1.027 112 T CA -0.764 61.422 62.100 0.143 0.000 0.913 112 T CB -0.715 68.221 68.868 0.113 0.000 1.046 112 T HN 0.260 nan 8.240 nan 0.000 0.553 113 Y N 3.116 123.483 120.300 0.112 0.000 2.805 113 Y HA 0.286 4.835 4.550 -0.001 0.000 0.331 113 Y C -0.173 175.848 175.900 0.201 0.000 1.241 113 Y CA -0.181 58.009 58.100 0.149 0.000 1.546 113 Y CB 0.255 38.719 38.460 0.008 0.000 1.248 113 Y HN 0.166 nan 8.280 nan 0.000 0.559 114 D N 5.982 126.400 120.400 0.030 0.000 2.505 114 D HA 0.186 4.826 4.640 -0.001 0.000 0.250 114 D C 0.288 176.493 176.300 -0.159 0.000 1.164 114 D CA -0.499 53.493 54.000 -0.014 0.000 0.870 114 D CB 1.279 42.036 40.800 -0.072 0.000 1.160 114 D HN 0.664 nan 8.370 nan 0.000 0.549 115 K N 2.089 122.494 120.400 0.008 0.000 2.211 115 K HA -0.105 4.214 4.320 -0.001 0.000 0.204 115 K C 1.009 177.546 176.600 -0.105 0.000 1.047 115 K CA 0.586 56.909 56.287 0.060 0.000 0.935 115 K CB 0.191 32.770 32.500 0.132 0.000 0.728 115 K HN 0.391 nan 8.250 nan 0.000 0.452 116 N N 0.191 118.745 118.700 -0.243 0.000 2.430 116 N HA -0.164 4.575 4.740 -0.001 0.000 0.186 116 N C 1.068 176.302 175.510 -0.460 0.000 1.032 116 N CA 1.118 53.967 53.050 -0.334 0.000 0.893 116 N CB -0.174 38.055 38.487 -0.430 0.000 0.957 116 N HN 0.282 nan 8.380 nan 0.000 0.442 117 Y N 1.124 121.136 120.300 -0.481 0.000 2.546 117 Y HA 0.152 4.701 4.550 -0.001 0.000 0.287 117 Y C 0.469 176.045 175.900 -0.539 0.000 1.158 117 Y CA -0.398 57.257 58.100 -0.743 0.000 1.307 117 Y CB -0.327 37.239 38.460 -1.490 0.000 1.036 117 Y HN 0.017 nan 8.280 nan 0.000 0.532 118 E N 0.191 120.257 120.200 -0.223 0.000 2.415 118 E HA -0.063 4.287 4.350 -0.001 0.000 0.263 118 E C -0.595 175.968 176.600 -0.061 0.000 0.995 118 E CA 0.300 56.596 56.400 -0.172 0.000 0.915 118 E CB -0.077 29.542 29.700 -0.136 0.000 0.951 118 E HN 0.399 nan 8.360 nan 0.000 0.449 119 Y N -0.340 120.030 120.300 0.116 0.000 4.668 119 Y HA -0.353 4.197 4.550 -0.001 0.000 0.234 119 Y C 0.797 176.789 175.900 0.154 0.000 1.056 119 Y CA 0.438 58.601 58.100 0.105 0.000 2.025 119 Y CB -2.345 36.151 38.460 0.059 0.000 1.613 119 Y HN 0.695 nan 8.280 nan 0.000 0.653 120 Y N 1.446 121.826 120.300 0.133 0.000 2.352 120 Y HA -0.226 4.323 4.550 -0.001 0.000 0.292 120 Y C 2.369 178.422 175.900 0.255 0.000 1.136 120 Y CA 1.542 59.746 58.100 0.174 0.000 1.227 120 Y CB -0.142 38.343 38.460 0.041 0.000 0.991 120 Y HN 0.357 nan 8.280 nan 0.000 0.545 121 S N -0.143 115.690 115.700 0.222 0.000 2.423 121 S HA -0.117 4.352 4.470 -0.001 0.000 0.231 121 S C 1.118 175.751 174.600 0.056 0.000 1.014 121 S CA 0.487 58.764 58.200 0.129 0.000 0.965 121 S CB -1.112 62.188 63.200 0.166 0.000 0.785 121 S HN 0.352 nan 8.310 nan 0.000 0.495 125 H N -0.929 117.950 119.070 -0.319 0.000 4.010 125 H HA 0.578 5.133 4.556 -0.001 0.000 0.378 125 H C 0.484 175.705 175.328 -0.180 0.000 1.639 125 H CA -0.342 55.495 56.048 -0.352 0.000 1.137 125 H CB 0.135 29.348 29.762 -0.914 0.000 1.373 125 H HN 0.085 nan 8.280 nan 0.000 0.737 126 c N 0.796 119.443 118.600 0.078 0.000 4.456 126 c HA -0.163 4.406 4.570 -0.001 0.000 0.288 126 c C 1.679 175.777 174.090 0.013 0.000 1.374 126 c CA 1.254 57.614 56.329 0.052 0.000 1.956 126 c CB -2.951 39.566 42.510 0.012 0.000 1.255 126 c HN 0.993 nan 8.230 nan 0.000 0.788 127 T N -3.772 110.793 114.554 0.019 0.000 3.069 127 T HA 0.147 4.496 4.350 -0.001 0.000 0.252 127 T C 0.499 175.210 174.700 0.018 0.000 1.053 127 T CA 0.127 62.231 62.100 0.007 0.000 0.964 127 T CB 0.456 69.319 68.868 -0.009 0.000 1.005 127 T HN 0.565 nan 8.240 nan 0.000 0.532 128 E N 2.128 122.349 120.200 0.035 0.000 2.410 128 E HA 0.137 4.487 4.350 -0.001 0.000 0.255 128 E C 0.164 176.780 176.600 0.026 0.000 1.194 128 E CA -0.037 56.383 56.400 0.033 0.000 0.955 128 E CB 0.491 30.217 29.700 0.044 0.000 0.988 128 E HN 0.496 nan 8.360 nan 0.000 0.461 129 E N 0.717 120.929 120.200 0.020 0.000 2.529 129 E HA 0.008 4.357 4.350 -0.001 0.000 0.259 129 E C -0.392 176.215 176.600 0.013 0.000 0.966 129 E CA 0.254 56.663 56.400 0.016 0.000 0.937 129 E CB 0.532 30.238 29.700 0.010 0.000 0.923 129 E HN 0.276 nan 8.360 nan 0.000 0.468 130 S N 3.042 118.753 115.700 0.019 0.000 2.614 130 S HA 0.086 4.556 4.470 -0.001 0.000 0.265 130 S C 0.161 174.716 174.600 -0.074 0.000 1.303 130 S CA -0.888 57.325 58.200 0.022 0.000 1.000 130 S CB 0.812 64.057 63.200 0.075 0.000 0.935 130 S HN 0.373 nan 8.310 nan 0.000 0.551 131 E N 1.624 121.666 120.200 -0.263 0.000 2.404 131 E HA 0.110 4.460 4.350 -0.001 0.000 0.261 131 E C -0.320 176.139 176.600 -0.235 0.000 1.074 131 E CA 0.137 56.203 56.400 -0.555 0.000 0.917 131 E CB 0.366 29.057 29.700 -1.681 0.000 0.965 131 E HN 0.529 nan 8.360 nan 0.000 0.433 132 Q N 0.916 120.729 119.800 0.021 0.000 2.330 132 Q HA 0.322 4.662 4.340 -0.001 0.000 0.269 132 Q C -0.461 175.715 176.000 0.294 0.000 1.022 132 Q CA -0.670 55.237 55.803 0.174 0.000 0.796 132 Q CB 1.639 30.423 28.738 0.077 0.000 1.271 132 Q HN 0.492 nan 8.270 nan 0.000 0.450 133 c N 0.000 118.754 118.600 0.257 0.000 2.653 133 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 133 c CA 0.000 56.356 56.329 0.045 0.000 1.963 133 c CB 0.000 42.466 42.510 -0.073 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568