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 3a6c_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPS LVKPSQTLSL TcSVTGDSIT SDYWSWIRKF PGNRLEYMGY DATA SEQUENCE VSYSGSTYYN 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 0.000 176.244 176.300 -0.093 0.000 2.045 1 D CA 0.000 53.979 54.000 -0.034 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 V N 1.230 121.015 119.914 -0.215 0.000 2.509 2 V HA 0.472 4.592 4.120 0.001 0.000 0.284 2 V C -0.161 175.803 176.094 -0.218 0.000 1.047 2 V CA -0.161 61.944 62.300 -0.326 0.000 0.952 2 V CB 1.307 32.651 31.823 -0.798 0.000 0.988 2 V HN 0.339 nan 8.190 nan 0.000 0.469 3 Q N 3.644 123.372 119.800 -0.120 0.000 2.331 3 Q HA 0.661 5.002 4.340 0.001 0.000 0.272 3 Q C -1.813 174.173 176.000 -0.024 0.000 1.062 3 Q CA -0.806 54.974 55.803 -0.037 0.000 0.806 3 Q CB 2.714 31.441 28.738 -0.020 0.000 1.312 3 Q HN 0.461 nan 8.270 nan 0.000 0.431 4 L N 1.820 123.060 121.223 0.029 0.000 2.362 4 L HA 0.523 4.863 4.340 0.001 0.000 0.271 4 L C -0.878 176.002 176.870 0.016 0.000 1.002 4 L CA -0.201 54.645 54.840 0.011 0.000 0.818 4 L CB 2.133 44.238 42.059 0.077 0.000 1.298 4 L HN 0.589 nan 8.230 nan 0.000 0.420 5 Q N 1.511 121.292 119.800 -0.031 0.000 2.281 5 Q HA 0.451 4.791 4.340 0.001 0.000 0.263 5 Q C -1.469 174.520 176.000 -0.019 0.000 0.989 5 Q CA -0.682 55.120 55.803 -0.002 0.000 0.852 5 Q CB 1.893 30.632 28.738 0.002 0.000 1.337 5 Q HN 0.588 nan 8.270 nan 0.000 0.418 6 E N 1.102 121.320 120.200 0.029 0.000 2.343 6 E HA 0.508 4.858 4.350 0.001 0.000 0.269 6 E C -0.913 175.721 176.600 0.057 0.000 1.047 6 E CA -0.043 56.403 56.400 0.076 0.000 0.874 6 E CB 1.510 31.303 29.700 0.154 0.000 1.033 6 E HN 0.551 nan 8.360 nan 0.000 0.409 7 S N 0.237 115.975 115.700 0.063 0.000 2.556 7 S HA 0.916 5.387 4.470 0.001 0.000 0.271 7 S C -0.160 174.451 174.600 0.018 0.000 1.135 7 S CA -0.363 57.857 58.200 0.032 0.000 0.858 7 S CB 1.941 65.157 63.200 0.026 0.000 1.114 7 S HN 0.934 nan 8.310 nan 0.000 0.468 8 G N 1.034 109.830 108.800 -0.008 0.000 2.359 8 G HA2 0.370 4.330 3.960 0.001 0.000 0.314 8 G HA3 0.370 4.330 3.960 0.001 0.000 0.314 8 G C -3.333 171.536 174.900 -0.051 0.000 1.364 8 G CA -0.514 44.564 45.100 -0.038 0.000 0.978 8 G HN 0.828 nan 8.290 nan 0.000 0.615 9 P HA 0.244 nan 4.420 nan 0.000 0.267 9 P C 0.806 178.064 177.300 -0.069 0.000 1.200 9 P CA 0.533 63.596 63.100 -0.062 0.000 0.772 9 P CB 1.335 32.993 31.700 -0.069 0.000 0.855 10 S N 0.854 116.527 115.700 -0.046 0.000 2.511 10 S HA 0.173 4.644 4.470 0.001 0.000 0.214 10 S C 0.462 175.045 174.600 -0.028 0.000 0.997 10 S CA -0.186 57.993 58.200 -0.035 0.000 0.908 10 S CB -0.045 63.145 63.200 -0.016 0.000 0.803 10 S HN 0.258 nan 8.310 nan 0.000 0.504 11 L N 2.755 123.960 121.223 -0.031 0.000 2.376 11 L HA 0.728 5.069 4.340 0.001 0.000 0.275 11 L C -0.557 176.293 176.870 -0.033 0.000 0.987 11 L CA -0.664 54.162 54.840 -0.022 0.000 0.828 11 L CB 2.022 44.073 42.059 -0.014 0.000 1.249 11 L HN 0.217 nan 8.230 nan 0.000 0.409 12 V N -0.530 119.365 119.914 -0.031 0.000 3.040 12 V HA 0.739 4.860 4.120 0.001 0.000 0.312 12 V C -0.581 175.500 176.094 -0.022 0.000 1.115 12 V CA -0.965 61.313 62.300 -0.037 0.000 0.998 12 V CB 2.215 34.003 31.823 -0.058 0.000 1.042 12 V HN 0.504 nan 8.190 nan 0.000 0.433 13 K N 1.899 122.285 120.400 -0.024 0.000 2.118 13 K HA 0.569 4.889 4.320 0.001 0.000 0.267 13 K C -2.736 173.856 176.600 -0.014 0.000 0.991 13 K CA -2.168 54.109 56.287 -0.016 0.000 0.916 13 K CB 1.410 33.900 32.500 -0.017 0.000 1.041 13 K HN 0.514 nan 8.250 nan 0.000 0.455 14 P HA -0.042 nan 4.420 nan 0.000 0.266 14 P C 0.382 177.676 177.300 -0.009 0.000 1.195 14 P CA 0.642 63.740 63.100 -0.004 0.000 0.768 14 P CB 0.649 32.349 31.700 0.000 0.000 0.838 15 S N -0.179 115.515 115.700 -0.010 0.000 2.427 15 S HA -0.211 4.260 4.470 0.001 0.000 0.253 15 S C 0.547 175.134 174.600 -0.023 0.000 1.246 15 S CA 1.543 59.734 58.200 -0.014 0.000 1.421 15 S CB -1.823 61.369 63.200 -0.013 0.000 1.769 15 S HN 0.796 nan 8.310 nan 0.000 0.620 16 Q N 0.512 120.296 119.800 -0.028 0.000 2.308 16 Q HA 0.601 4.942 4.340 0.001 0.000 0.207 16 Q C -0.296 175.674 176.000 -0.050 0.000 1.035 16 Q CA -0.038 55.742 55.803 -0.038 0.000 1.008 16 Q CB 0.440 29.154 28.738 -0.041 0.000 1.168 16 Q HN 0.283 nan 8.270 nan 0.000 0.565 17 T N 1.672 116.189 114.554 -0.062 0.000 2.744 17 T HA 0.341 4.691 4.350 0.001 0.000 0.291 17 T C -0.573 174.064 174.700 -0.106 0.000 0.957 17 T CA -0.640 61.412 62.100 -0.081 0.000 1.002 17 T CB 0.448 69.267 68.868 -0.081 0.000 0.919 17 T HN 0.485 nan 8.240 nan 0.000 0.468 18 L N 3.554 124.696 121.223 -0.134 0.000 2.290 18 L HA 0.529 4.870 4.340 0.001 0.000 0.284 18 L C -0.391 176.341 176.870 -0.230 0.000 1.078 18 L CA -0.019 54.705 54.840 -0.193 0.000 0.815 18 L CB 0.613 42.525 42.059 -0.246 0.000 1.162 18 L HN 0.549 nan 8.230 nan 0.000 0.435 19 S N 6.266 121.834 115.700 -0.220 0.000 2.605 19 S HA 0.645 5.116 4.470 0.001 0.000 0.308 19 S C -0.673 173.800 174.600 -0.213 0.000 1.113 19 S CA -0.547 57.526 58.200 -0.212 0.000 1.049 19 S CB 1.530 64.639 63.200 -0.151 0.000 1.001 19 S HN 0.502 nan 8.310 nan 0.000 0.480 20 L N 2.024 123.088 121.223 -0.265 0.000 2.341 20 L HA 0.689 5.029 4.340 0.001 0.000 0.267 20 L C -0.209 176.679 176.870 0.030 0.000 1.009 20 L CA -0.671 54.058 54.840 -0.186 0.000 0.819 20 L CB 2.453 44.294 42.059 -0.363 0.000 1.323 20 L HN 0.470 nan 8.230 nan 0.000 0.425 21 T N 0.173 114.825 114.554 0.164 0.000 2.863 21 T HA 0.328 4.679 4.350 0.001 0.000 0.285 21 T C -1.187 173.573 174.700 0.100 0.000 1.009 21 T CA -0.354 61.881 62.100 0.225 0.000 0.989 21 T CB 1.749 70.758 68.868 0.234 0.000 1.004 21 T HN 0.601 nan 8.240 nan 0.000 0.455 22 c N 3.222 121.704 118.600 -0.196 0.000 2.316 22 c HA 0.671 5.241 4.570 0.001 0.000 0.324 22 c C 0.087 173.938 174.090 -0.399 0.000 1.226 22 c CA -0.461 55.609 56.329 -0.432 0.000 1.450 22 c CB -0.729 41.087 42.510 -1.156 0.000 2.123 22 c HN 0.879 nan 8.230 nan 0.000 0.454 23 S N 4.185 119.751 115.700 -0.224 0.000 2.475 23 S HA 0.512 4.982 4.470 0.001 0.000 0.281 23 S C -0.286 174.204 174.600 -0.183 0.000 1.198 23 S CA -0.435 57.658 58.200 -0.178 0.000 1.063 23 S CB 1.231 64.376 63.200 -0.092 0.000 0.972 23 S HN 0.669 nan 8.310 nan 0.000 0.486 24 V N 4.069 123.852 119.914 -0.219 0.000 2.394 24 V HA 0.486 4.607 4.120 0.001 0.000 0.282 24 V C 0.169 176.187 176.094 -0.127 0.000 1.031 24 V CA -0.407 61.764 62.300 -0.215 0.000 0.881 24 V CB 1.634 33.218 31.823 -0.397 0.000 0.982 24 V HN 0.880 nan 8.190 nan 0.000 0.451 25 T N 3.139 117.639 114.554 -0.090 0.000 2.841 25 T HA 0.673 5.023 4.350 0.001 0.000 0.283 25 T C 0.826 175.492 174.700 -0.058 0.000 1.000 25 T CA 0.437 62.501 62.100 -0.060 0.000 0.977 25 T CB 1.551 70.393 68.868 -0.044 0.000 0.979 25 T HN 1.190 nan 8.240 nan 0.000 0.446 26 G N 2.305 111.081 108.800 -0.041 0.000 2.278 26 G HA2 -0.097 3.863 3.960 0.001 0.000 0.210 26 G HA3 -0.097 3.863 3.960 0.001 0.000 0.210 26 G C -0.295 174.591 174.900 -0.022 0.000 1.000 26 G CA 0.174 45.251 45.100 -0.039 0.000 0.635 26 G HN 0.799 nan 8.290 nan 0.000 0.495 27 D N -0.772 119.624 120.400 -0.005 0.000 2.694 27 D HA 0.537 5.178 4.640 0.001 0.000 0.260 27 D C -0.317 176.018 176.300 0.059 0.000 1.250 27 D CA 0.512 54.533 54.000 0.035 0.000 0.763 27 D CB 1.114 41.948 40.800 0.056 0.000 1.311 27 D HN 0.299 nan 8.370 nan 0.000 0.420 28 S N 0.260 116.009 115.700 0.083 0.000 2.580 28 S HA 0.251 4.721 4.470 0.001 0.000 0.274 28 S C 1.922 176.634 174.600 0.185 0.000 1.329 28 S CA -0.466 57.789 58.200 0.092 0.000 1.036 28 S CB 0.188 63.438 63.200 0.085 0.000 0.919 28 S HN 0.398 nan 8.310 nan 0.000 0.515 29 I N 2.323 122.969 120.570 0.126 0.000 2.916 29 I HA -0.001 4.170 4.170 0.001 0.000 0.267 29 I C 1.839 178.232 176.117 0.460 0.000 1.263 29 I CA 1.256 62.698 61.300 0.237 0.000 1.471 29 I CB -1.215 36.700 38.000 -0.141 0.000 1.089 29 I HN 0.712 nan 8.210 nan 0.000 0.468 30 T N -2.733 111.978 114.554 0.262 0.000 3.160 30 T HA 0.121 4.472 4.350 0.001 0.000 0.257 30 T C 1.360 176.189 174.700 0.215 0.000 1.147 30 T CA 0.568 62.806 62.100 0.230 0.000 1.064 30 T CB -0.279 68.680 68.868 0.151 0.000 0.949 30 T HN 0.324 nan 8.240 nan 0.000 0.526 31 S N 1.073 116.911 115.700 0.229 0.000 2.582 31 S HA 0.298 4.768 4.470 0.001 0.000 0.234 31 S C -0.260 174.375 174.600 0.058 0.000 0.961 31 S CA -0.574 57.706 58.200 0.133 0.000 0.953 31 S CB 0.002 63.271 63.200 0.116 0.000 0.800 31 S HN 0.585 nan 8.310 nan 0.000 0.471 32 D N -0.807 119.617 120.400 0.040 0.000 2.738 32 D HA 0.249 4.890 4.640 0.001 0.000 0.308 32 D C -1.903 174.184 176.300 -0.354 0.000 1.311 32 D CA -0.418 53.391 54.000 -0.320 0.000 0.799 32 D CB 0.943 41.293 40.800 -0.751 0.000 1.332 32 D HN -0.093 nan 8.370 nan 0.000 0.441 33 Y N -0.064 119.772 120.300 -0.772 0.000 2.361 33 Y HA 0.495 5.045 4.550 0.001 0.000 0.332 33 Y C -0.240 175.153 175.900 -0.846 0.000 1.101 33 Y CA -0.924 56.847 58.100 -0.547 0.000 1.137 33 Y CB 0.977 39.184 38.460 -0.421 0.000 1.207 33 Y HN 0.160 nan 8.280 nan 0.000 0.463 34 W N 1.168 122.477 121.300 0.015 0.000 2.702 34 W HA 0.690 5.351 4.660 0.001 0.000 0.331 34 W C -0.479 175.994 176.519 -0.076 0.000 1.049 34 W CA -0.451 56.692 57.345 -0.337 0.000 1.230 34 W CB 1.880 30.550 29.460 -1.316 0.000 1.408 34 W HN 0.295 nan 8.180 nan 0.000 0.492 35 S N 0.777 116.591 115.700 0.190 0.000 2.671 35 S HA 0.628 5.099 4.470 0.001 0.000 0.299 35 S C -1.775 172.825 174.600 0.001 0.000 1.116 35 S CA -0.856 57.492 58.200 0.247 0.000 0.912 35 S CB 1.539 64.853 63.200 0.190 0.000 1.130 35 S HN 0.438 nan 8.310 nan 0.000 0.501 36 W N 0.828 122.246 121.300 0.196 0.000 2.839 36 W HA 0.707 5.367 4.660 0.001 0.000 0.334 36 W C -1.289 175.195 176.519 -0.059 0.000 1.064 36 W CA -0.324 57.105 57.345 0.139 0.000 1.236 36 W CB 1.068 30.677 29.460 0.250 0.000 1.405 36 W HN 0.336 nan 8.180 nan 0.000 0.478 37 I N 3.549 124.237 120.570 0.196 0.000 2.647 37 I HA 0.554 4.724 4.170 0.001 0.000 0.295 37 I C -0.331 175.912 176.117 0.210 0.000 1.078 37 I CA -1.198 60.142 61.300 0.067 0.000 1.048 37 I CB 2.060 40.048 38.000 -0.021 0.000 1.239 37 I HN 0.406 nan 8.210 nan 0.000 0.421 38 R N 3.257 123.740 120.500 -0.027 0.000 2.795 38 R HA 0.757 5.098 4.340 0.001 0.000 0.275 38 R C -1.260 174.837 176.300 -0.338 0.000 0.981 38 R CA -1.085 54.834 56.100 -0.302 0.000 0.917 38 R CB 2.155 31.897 30.300 -0.929 0.000 1.202 38 R HN 0.475 nan 8.270 nan 0.000 0.469 39 K N 2.650 122.879 120.400 -0.284 0.000 2.413 39 K HA 0.317 4.638 4.320 0.001 0.000 0.257 39 K C -1.349 175.070 176.600 -0.302 0.000 0.946 39 K CA -0.658 55.511 56.287 -0.197 0.000 0.823 39 K CB 0.914 33.477 32.500 0.105 0.000 1.109 39 K HN 0.396 nan 8.250 nan 0.000 0.427 40 F N 4.357 124.316 119.950 0.015 0.000 2.382 40 F HA 0.255 4.783 4.527 0.002 0.000 0.331 40 F C -1.180 174.633 175.800 0.023 0.000 1.121 40 F CA -2.021 55.985 58.000 0.009 0.000 1.183 40 F CB 0.501 39.509 39.000 0.013 0.000 1.207 40 F HN 0.580 nan 8.300 nan 0.000 0.555 41 P HA -0.189 nan 4.420 nan 0.000 0.219 41 P C 0.896 178.261 177.300 0.107 0.000 1.149 41 P CA 1.719 64.897 63.100 0.131 0.000 0.835 41 P CB 0.068 31.837 31.700 0.115 0.000 0.778 42 G N -1.571 107.306 108.800 0.128 0.000 3.959 42 G HA2 0.066 4.026 3.960 0.001 0.000 0.298 42 G HA3 0.066 4.026 3.960 0.001 0.000 0.298 42 G C 0.087 175.040 174.900 0.089 0.000 1.211 42 G CA -0.236 44.918 45.100 0.090 0.000 1.001 42 G HN 0.055 nan 8.290 nan 0.000 0.561 43 N N -0.452 118.302 118.700 0.089 0.000 2.741 43 N HA -0.165 4.576 4.740 0.001 0.000 0.250 43 N C 0.400 175.963 175.510 0.088 0.000 1.115 43 N CA 0.852 53.943 53.050 0.069 0.000 0.724 43 N CB -0.551 37.962 38.487 0.043 0.000 1.090 43 N HN 0.621 nan 8.380 nan 0.000 0.558 44 R N 0.927 121.518 120.500 0.152 0.000 2.255 44 R HA 0.487 4.828 4.340 0.001 0.000 0.326 44 R C -0.244 176.167 176.300 0.185 0.000 0.986 44 R CA -0.375 55.846 56.100 0.203 0.000 0.847 44 R CB 0.612 31.093 30.300 0.302 0.000 1.111 44 R HN 0.090 nan 8.270 nan 0.000 0.452 45 L N 3.322 124.618 121.223 0.121 0.000 2.322 45 L HA 0.451 4.791 4.340 0.001 0.000 0.279 45 L C -0.137 176.807 176.870 0.124 0.000 1.036 45 L CA -0.373 54.505 54.840 0.064 0.000 0.807 45 L CB 1.711 43.797 42.059 0.045 0.000 1.226 45 L HN 0.666 nan 8.230 nan 0.000 0.433 46 E N 1.967 122.212 120.200 0.075 0.000 2.246 46 E HA 0.201 4.551 4.350 0.001 0.000 0.266 46 E C -1.768 174.940 176.600 0.180 0.000 0.880 46 E CA -0.756 55.749 56.400 0.175 0.000 0.762 46 E CB 1.628 31.476 29.700 0.247 0.000 1.180 46 E HN 0.417 nan 8.360 nan 0.000 0.416 47 Y N 5.515 125.908 120.300 0.156 0.000 2.486 47 Y HA 0.127 4.678 4.550 0.001 0.000 0.348 47 Y C 1.056 177.097 175.900 0.235 0.000 1.000 47 Y CA 0.277 58.489 58.100 0.187 0.000 1.253 47 Y CB 0.628 39.184 38.460 0.160 0.000 1.140 47 Y HN 0.720 nan 8.280 nan 0.000 0.526 48 M N 3.227 123.037 119.600 0.350 0.000 2.156 48 M HA 0.149 4.630 4.480 0.001 0.000 0.264 48 M C 1.022 177.639 176.300 0.527 0.000 1.067 48 M CA 1.435 56.968 55.300 0.389 0.000 1.131 48 M CB -0.051 32.751 32.600 0.337 0.000 1.368 48 M HN 0.792 nan 8.290 nan 0.000 0.416 49 G N -0.955 108.245 108.800 0.667 0.000 2.320 49 G HA2 0.380 4.340 3.960 0.001 0.000 0.297 49 G HA3 0.380 4.340 3.960 0.001 0.000 0.297 49 G C -2.234 173.138 174.900 0.787 0.000 1.344 49 G CA -0.833 44.690 45.100 0.704 0.000 0.851 49 G HN 0.342 nan 8.290 nan 0.000 0.567 50 Y N -2.413 118.193 120.300 0.510 0.000 2.638 50 Y HA 0.822 5.372 4.550 0.001 0.000 0.335 50 Y C -1.386 174.680 175.900 0.276 0.000 1.155 50 Y CA -1.644 56.715 58.100 0.432 0.000 1.046 50 Y CB 1.764 40.518 38.460 0.489 0.000 1.303 50 Y HN 1.087 nan 8.280 nan 0.000 0.460 51 V N 3.111 123.225 119.914 0.332 0.000 2.487 51 V HA 0.721 4.841 4.120 0.001 0.000 0.298 51 V C -0.457 175.673 176.094 0.061 0.000 1.028 51 V CA -0.026 62.334 62.300 0.099 0.000 0.860 51 V CB 1.384 33.289 31.823 0.137 0.000 0.991 51 V HN 1.186 nan 8.190 nan 0.000 0.427 52 S N 5.482 121.073 115.700 -0.181 0.000 2.730 52 S HA 0.336 4.806 4.470 0.001 0.000 0.284 52 S C 0.923 175.287 174.600 -0.394 0.000 1.153 52 S CA 0.165 57.962 58.200 -0.671 0.000 0.995 52 S CB 0.752 63.339 63.200 -1.022 0.000 1.058 52 S HN 1.156 nan 8.310 nan 0.000 0.552 53 Y N 0.605 120.654 120.300 -0.419 0.000 2.181 53 Y HA -0.154 4.396 4.550 0.001 0.000 0.284 53 Y C 2.214 178.076 175.900 -0.064 0.000 1.179 53 Y CA 1.689 59.740 58.100 -0.082 0.000 1.179 53 Y CB -1.288 37.201 38.460 0.048 0.000 0.973 53 Y HN 0.676 nan 8.280 nan 0.000 0.519 54 S N -0.687 114.294 115.700 -1.199 0.000 2.489 54 S HA 0.254 4.725 4.470 0.001 0.000 0.228 54 S C 1.848 176.212 174.600 -0.393 0.000 0.995 54 S CA 0.627 58.295 58.200 -0.886 0.000 0.934 54 S CB -0.540 62.148 63.200 -0.853 0.000 0.771 54 S HN 1.274 nan 8.310 nan 0.000 0.522 55 G N 1.012 109.630 108.800 -0.304 0.000 2.195 55 G HA2 -0.234 3.726 3.960 0.001 0.000 0.224 55 G HA3 -0.234 3.726 3.960 0.001 0.000 0.224 55 G C 0.158 174.936 174.900 -0.205 0.000 0.990 55 G CA 0.004 45.000 45.100 -0.174 0.000 0.639 55 G HN 1.343 nan 8.290 nan 0.000 0.514 56 S N 0.770 116.301 115.700 -0.283 0.000 2.562 56 S HA 0.588 5.059 4.470 0.001 0.000 0.281 56 S C 0.371 174.706 174.600 -0.441 0.000 1.333 56 S CA 0.802 58.789 58.200 -0.354 0.000 1.052 56 S CB 1.541 64.531 63.200 -0.349 0.000 0.884 56 S HN 1.546 nan 8.310 nan 0.000 0.506 57 T N -0.269 113.907 114.554 -0.630 0.000 2.932 57 T HA 0.654 5.005 4.350 0.001 0.000 0.289 57 T C -1.366 172.611 174.700 -1.204 0.000 1.039 57 T CA -0.731 60.903 62.100 -0.776 0.000 1.024 57 T CB 0.670 69.047 68.868 -0.817 0.000 1.090 57 T HN 0.633 nan 8.240 nan 0.000 0.496 58 Y N 0.404 120.180 120.300 -0.874 0.000 2.331 58 Y HA 0.556 5.107 4.550 0.001 0.000 0.326 58 Y C -1.218 174.454 175.900 -0.380 0.000 1.020 58 Y CA -1.084 56.642 58.100 -0.624 0.000 1.136 58 Y CB 1.585 39.620 38.460 -0.708 0.000 1.157 58 Y HN 0.635 nan 8.280 nan 0.000 0.444 59 Y N 1.110 121.472 120.300 0.102 0.000 2.468 59 Y HA 0.305 4.856 4.550 0.001 0.000 0.342 59 Y C 0.186 176.186 175.900 0.167 0.000 1.021 59 Y CA -1.982 56.207 58.100 0.148 0.000 1.079 59 Y CB 1.197 39.713 38.460 0.094 0.000 1.226 59 Y HN 0.526 nan 8.280 nan 0.000 0.460 60 N N 3.436 122.361 118.700 0.375 0.000 2.468 60 N HA 0.073 4.813 4.740 0.001 0.000 0.265 60 N C -1.980 173.659 175.510 0.215 0.000 1.199 60 N CA -1.299 51.916 53.050 0.276 0.000 0.928 60 N CB 1.334 39.988 38.487 0.279 0.000 1.059 60 N HN 0.342 nan 8.380 nan 0.000 0.467 61 P HA -0.135 nan 4.420 nan 0.000 0.219 61 P C 1.242 178.609 177.300 0.113 0.000 1.146 61 P CA 1.197 64.375 63.100 0.130 0.000 0.808 61 P CB 0.125 31.889 31.700 0.108 0.000 0.779 62 S N -0.834 114.941 115.700 0.125 0.000 2.442 62 S HA -0.114 4.357 4.470 0.001 0.000 0.236 62 S C 1.611 176.273 174.600 0.104 0.000 1.007 62 S CA 0.990 59.256 58.200 0.110 0.000 0.965 62 S CB -1.476 61.804 63.200 0.133 0.000 0.773 62 S HN 0.154 nan 8.310 nan 0.000 0.504 63 L N 0.327 121.619 121.223 0.115 0.000 2.591 63 L HA 0.215 4.556 4.340 0.001 0.000 0.228 63 L C 0.408 177.306 176.870 0.047 0.000 1.133 63 L CA -0.170 54.722 54.840 0.087 0.000 0.880 63 L CB -0.449 41.662 42.059 0.086 0.000 1.033 63 L HN 0.100 nan 8.230 nan 0.000 0.450 64 K N 0.184 120.617 120.400 0.054 0.000 3.003 64 K HA -0.245 4.075 4.320 0.001 0.000 0.257 64 K C 0.739 177.350 176.600 0.017 0.000 0.958 64 K CA 0.869 57.178 56.287 0.037 0.000 0.707 64 K CB -2.118 30.399 32.500 0.028 0.000 1.279 64 K HN 0.484 nan 8.250 nan 0.000 0.479 65 S N -2.432 113.274 115.700 0.010 0.000 3.382 65 S HA -0.236 4.235 4.470 0.001 0.000 0.293 65 S C 0.990 175.546 174.600 -0.074 0.000 1.262 65 S CA 1.520 59.705 58.200 -0.026 0.000 0.969 65 S CB -0.771 62.432 63.200 0.004 0.000 1.136 65 S HN 0.591 nan 8.310 nan 0.000 0.635 66 R N 0.013 120.468 120.500 -0.074 0.000 2.297 66 R HA 0.361 4.702 4.340 0.001 0.000 0.197 66 R C 0.944 177.159 176.300 -0.142 0.000 0.943 66 R CA 0.448 56.501 56.100 -0.079 0.000 1.038 66 R CB 0.277 30.554 30.300 -0.038 0.000 0.957 66 R HN 0.643 nan 8.270 nan 0.000 0.484 67 I N 0.077 120.500 120.570 -0.246 0.000 2.498 67 I HA 0.212 4.383 4.170 0.001 0.000 0.301 67 I C -0.835 174.908 176.117 -0.624 0.000 0.984 67 I CA -0.367 60.708 61.300 -0.377 0.000 1.204 67 I CB 1.765 39.548 38.000 -0.362 0.000 1.362 67 I HN -0.149 nan 8.210 nan 0.000 0.471 68 S N 7.359 122.833 115.700 -0.377 0.000 2.575 68 S HA 0.609 5.079 4.470 0.001 0.000 0.278 68 S C -1.068 173.572 174.600 0.067 0.000 1.139 68 S CA -0.638 57.453 58.200 -0.180 0.000 0.954 68 S CB 1.041 64.204 63.200 -0.061 0.000 1.054 68 S HN 0.509 nan 8.310 nan 0.000 0.483 69 I N 4.491 125.273 120.570 0.354 0.000 2.389 69 I HA 0.452 4.623 4.170 0.001 0.000 0.288 69 I C 0.164 176.517 176.117 0.393 0.000 0.999 69 I CA -0.401 61.173 61.300 0.456 0.000 1.129 69 I CB 2.187 40.574 38.000 0.645 0.000 1.288 69 I HN 0.767 nan 8.210 nan 0.000 0.444 70 T N 2.950 117.751 114.554 0.411 0.000 2.887 70 T HA 0.735 5.086 4.350 0.001 0.000 0.292 70 T C -0.399 174.539 174.700 0.397 0.000 1.087 70 T CA -1.086 61.227 62.100 0.356 0.000 1.009 70 T CB 2.256 71.309 68.868 0.308 0.000 1.203 70 T HN 0.496 nan 8.240 nan 0.000 0.518 71 R N -0.179 120.498 120.500 0.294 0.000 2.837 71 R HA 0.666 5.006 4.340 0.001 0.000 0.271 71 R C -1.623 174.811 176.300 0.223 0.000 0.993 71 R CA -0.914 55.306 56.100 0.199 0.000 0.931 71 R CB 1.612 31.989 30.300 0.128 0.000 1.206 71 R HN 0.739 nan 8.270 nan 0.000 0.474 72 D N 0.856 121.346 120.400 0.150 0.000 2.330 72 D HA 0.042 4.682 4.640 0.001 0.000 0.249 72 D C 0.650 176.993 176.300 0.072 0.000 1.306 72 D CA -0.201 53.897 54.000 0.164 0.000 0.956 72 D CB 1.442 42.416 40.800 0.289 0.000 1.261 72 D HN 0.657 nan 8.370 nan 0.000 0.544 73 T N -0.239 114.352 114.554 0.063 0.000 2.759 73 T HA -0.215 4.136 4.350 0.001 0.000 0.269 73 T C 1.893 176.614 174.700 0.035 0.000 1.042 73 T CA 1.762 63.888 62.100 0.043 0.000 1.140 73 T CB -0.229 68.671 68.868 0.054 0.000 0.864 73 T HN 0.267 nan 8.240 nan 0.000 0.455 74 S N 2.004 117.731 115.700 0.045 0.000 2.399 74 S HA -0.053 4.418 4.470 0.001 0.000 0.231 74 S C 1.896 176.515 174.600 0.032 0.000 1.022 74 S CA 0.757 58.979 58.200 0.037 0.000 0.983 74 S CB -0.432 62.793 63.200 0.040 0.000 0.803 74 S HN 0.661 nan 8.310 nan 0.000 0.480 75 K N 1.004 121.429 120.400 0.041 0.000 2.374 75 K HA 0.241 4.561 4.320 0.001 0.000 0.196 75 K C 0.139 176.734 176.600 -0.007 0.000 1.023 75 K CA -0.034 56.273 56.287 0.033 0.000 1.103 75 K CB -0.124 32.423 32.500 0.079 0.000 0.848 75 K HN 0.422 nan 8.250 nan 0.000 0.528 76 N N 2.276 120.961 118.700 -0.024 0.000 2.714 76 N HA -0.207 4.534 4.740 0.001 0.000 0.253 76 N C -1.263 174.156 175.510 -0.151 0.000 1.024 76 N CA 0.563 53.566 53.050 -0.077 0.000 0.726 76 N CB -0.389 38.060 38.487 -0.064 0.000 0.908 76 N HN 0.387 nan 8.380 nan 0.000 0.542 77 Q N 0.162 119.854 119.800 -0.181 0.000 2.456 77 Q HA 0.545 4.885 4.340 0.001 0.000 0.283 77 Q C -1.208 174.507 176.000 -0.477 0.000 1.084 77 Q CA -0.843 54.756 55.803 -0.339 0.000 0.801 77 Q CB 1.765 30.306 28.738 -0.327 0.000 1.434 77 Q HN 0.365 nan 8.270 nan 0.000 0.419 78 Y N -1.720 118.118 120.300 -0.769 0.000 2.609 78 Y HA 0.779 5.330 4.550 0.001 0.000 0.342 78 Y C -1.675 173.879 175.900 -0.576 0.000 1.058 78 Y CA -1.106 56.613 58.100 -0.635 0.000 1.055 78 Y CB 1.068 39.375 38.460 -0.255 0.000 1.292 78 Y HN 0.552 nan 8.280 nan 0.000 0.476 79 Y N 1.363 121.915 120.300 0.419 0.000 2.605 79 Y HA 0.707 5.257 4.550 0.001 0.000 0.343 79 Y C -1.314 174.720 175.900 0.223 0.000 1.036 79 Y CA -1.388 56.882 58.100 0.283 0.000 1.065 79 Y CB 2.035 40.555 38.460 0.100 0.000 1.288 79 Y HN 0.736 nan 8.280 nan 0.000 0.481 80 L N 2.056 123.200 121.223 -0.133 0.000 2.381 80 L HA 0.647 4.988 4.340 0.001 0.000 0.274 80 L C -1.707 174.956 176.870 -0.344 0.000 0.988 80 L CA -0.399 54.092 54.840 -0.582 0.000 0.824 80 L CB 1.476 42.517 42.059 -1.696 0.000 1.263 80 L HN 0.580 nan 8.230 nan 0.000 0.410 81 D N 5.193 125.461 120.400 -0.219 0.000 2.629 81 D HA 0.448 5.088 4.640 0.001 0.000 0.250 81 D C -1.377 174.815 176.300 -0.180 0.000 1.126 81 D CA -0.062 53.830 54.000 -0.180 0.000 0.852 81 D CB 2.679 43.410 40.800 -0.115 0.000 1.335 81 D HN 0.420 nan 8.370 nan 0.000 0.518 82 L N 3.364 124.485 121.223 -0.170 0.000 2.372 82 L HA 0.343 4.683 4.340 0.001 0.000 0.273 82 L C -0.639 176.176 176.870 -0.093 0.000 0.989 82 L CA -0.503 54.265 54.840 -0.120 0.000 0.841 82 L CB 0.979 42.984 42.059 -0.089 0.000 1.225 82 L HN 0.132 nan 8.230 nan 0.000 0.414 83 N N 2.168 120.821 118.700 -0.077 0.000 2.445 83 N HA 0.239 4.979 4.740 0.001 0.000 0.264 83 N C 0.088 175.576 175.510 -0.038 0.000 1.227 83 N CA -0.049 52.965 53.050 -0.060 0.000 0.963 83 N CB 1.103 39.556 38.487 -0.057 0.000 1.188 83 N HN 0.607 nan 8.380 nan 0.000 0.491 84 S N -1.180 114.500 115.700 -0.032 0.000 3.447 84 S HA -0.127 4.344 4.470 0.001 0.000 0.371 84 S C 0.607 175.202 174.600 -0.008 0.000 0.951 84 S CA 0.342 58.530 58.200 -0.020 0.000 1.269 84 S CB -1.949 61.241 63.200 -0.015 0.000 0.919 84 S HN 0.514 nan 8.310 nan 0.000 0.516 85 V N -0.534 119.375 119.914 -0.009 0.000 3.096 85 V HA 0.800 4.921 4.120 0.001 0.000 0.306 85 V C 0.721 176.825 176.094 0.016 0.000 1.088 85 V CA 0.209 62.515 62.300 0.011 0.000 1.129 85 V CB 1.348 33.175 31.823 0.007 0.000 1.014 85 V HN 0.812 nan 8.190 nan 0.000 0.486 86 T N -1.402 113.172 114.554 0.034 0.000 2.804 86 T HA 0.428 4.779 4.350 0.001 0.000 0.290 86 T C 0.998 175.724 174.700 0.043 0.000 1.099 86 T CA 0.083 62.200 62.100 0.028 0.000 1.011 86 T CB 1.048 69.928 68.868 0.020 0.000 1.291 86 T HN 1.193 nan 8.240 nan 0.000 0.523 87 T N -1.345 113.230 114.554 0.034 0.000 2.977 87 T HA -0.068 4.282 4.350 0.001 0.000 0.271 87 T C 1.296 176.032 174.700 0.059 0.000 1.105 87 T CA 1.007 63.133 62.100 0.044 0.000 1.116 87 T CB -0.523 68.362 68.868 0.028 0.000 0.878 87 T HN 0.627 nan 8.240 nan 0.000 0.509 88 E N 1.485 121.711 120.200 0.043 0.000 2.347 88 E HA -0.061 4.290 4.350 0.001 0.000 0.196 88 E C 1.151 177.828 176.600 0.129 0.000 1.008 88 E CA 0.661 57.073 56.400 0.020 0.000 0.852 88 E CB -0.165 29.517 29.700 -0.029 0.000 0.783 88 E HN 0.665 nan 8.360 nan 0.000 0.505 89 D N 0.573 121.081 120.400 0.180 0.000 2.339 89 D HA 0.001 4.642 4.640 0.001 0.000 0.217 89 D C -0.017 176.483 176.300 0.333 0.000 1.050 89 D CA 0.229 54.407 54.000 0.296 0.000 0.856 89 D CB 0.291 41.222 40.800 0.218 0.000 0.922 89 D HN -0.063 nan 8.370 nan 0.000 0.518 90 T N 1.454 116.162 114.554 0.256 0.000 2.834 90 T HA 0.460 4.810 4.350 0.001 0.000 0.298 90 T C 0.228 175.079 174.700 0.252 0.000 0.966 90 T CA 0.002 62.237 62.100 0.225 0.000 1.141 90 T CB 1.075 70.032 68.868 0.148 0.000 0.905 90 T HN 0.157 nan 8.240 nan 0.000 0.535 91 A N 3.216 126.156 122.820 0.200 0.000 2.456 91 A HA 0.638 4.959 4.320 0.001 0.000 0.294 91 A C -0.579 176.988 177.584 -0.029 0.000 1.057 91 A CA -0.998 51.030 52.037 -0.016 0.000 0.623 91 A CB 0.740 19.498 19.000 -0.402 0.000 1.338 91 A HN 0.537 nan 8.150 nan 0.000 0.464 92 T N 1.422 115.864 114.554 -0.186 0.000 2.749 92 T HA 0.583 4.934 4.350 0.001 0.000 0.287 92 T C -1.305 173.137 174.700 -0.430 0.000 0.970 92 T CA 0.432 62.403 62.100 -0.216 0.000 0.980 92 T CB -0.091 68.635 68.868 -0.238 0.000 0.924 92 T HN 0.327 nan 8.240 nan 0.000 0.456 93 Y N 2.565 122.677 120.300 -0.315 0.000 2.330 93 Y HA 0.524 5.075 4.550 0.001 0.000 0.336 93 Y C -0.345 175.465 175.900 -0.150 0.000 1.036 93 Y CA -1.038 56.991 58.100 -0.118 0.000 1.125 93 Y CB 0.849 39.316 38.460 0.012 0.000 1.194 93 Y HN 0.562 nan 8.280 nan 0.000 0.469 94 Y N 1.244 121.774 120.300 0.383 0.000 2.499 94 Y HA 0.593 5.144 4.550 0.001 0.000 0.347 94 Y C -0.150 175.835 175.900 0.141 0.000 0.987 94 Y CA -1.716 56.571 58.100 0.312 0.000 1.044 94 Y CB 1.300 40.002 38.460 0.404 0.000 1.245 94 Y HN 0.693 nan 8.280 nan 0.000 0.461 95 c N 0.638 119.237 118.600 -0.002 0.000 2.435 95 c HA 1.052 5.622 4.570 0.001 0.000 0.333 95 c C -0.066 173.880 174.090 -0.241 0.000 1.202 95 c CA -0.713 55.303 56.329 -0.522 0.000 1.830 95 c CB 0.372 42.203 42.510 -1.131 0.000 2.326 95 c HN 1.125 nan 8.230 nan 0.000 0.507 96 A N 2.401 125.042 122.820 -0.298 0.000 2.608 96 A HA 0.759 5.079 4.320 0.001 0.000 0.292 96 A C -0.691 176.800 177.584 -0.156 0.000 1.066 96 A CA -0.656 51.117 52.037 -0.441 0.000 0.676 96 A CB 0.729 18.780 19.000 -1.582 0.000 1.277 96 A HN 1.192 nan 8.150 nan 0.000 0.413 97 N N -0.518 118.121 118.700 -0.102 0.000 2.424 97 N HA 0.222 4.962 4.740 0.001 0.000 0.257 97 N C 0.654 176.038 175.510 -0.210 0.000 1.250 97 N CA -0.300 52.623 53.050 -0.211 0.000 0.946 97 N CB 0.632 38.947 38.487 -0.286 0.000 1.175 97 N HN 0.791 nan 8.380 nan 0.000 0.477 98 W N 0.975 122.046 121.300 -0.381 0.000 2.325 98 W HA -0.183 4.478 4.660 0.001 0.000 0.299 98 W C 0.996 177.342 176.519 -0.288 0.000 1.215 98 W CA 1.433 58.596 57.345 -0.304 0.000 1.244 98 W CB -0.149 29.102 29.460 -0.347 0.000 1.140 98 W HN 0.624 nan 8.180 nan 0.000 0.523 99 D N -0.694 119.652 120.400 -0.090 0.000 2.264 99 D HA -0.014 4.627 4.640 0.001 0.000 0.208 99 D C 2.091 178.237 176.300 -0.257 0.000 0.966 99 D CA 1.899 55.776 54.000 -0.205 0.000 0.864 99 D CB -0.779 39.922 40.800 -0.165 0.000 0.933 99 D HN 0.319 nan 8.370 nan 0.000 0.499 100 G N 0.828 109.477 108.800 -0.252 0.000 2.143 100 G HA2 -0.270 3.690 3.960 0.001 0.000 0.249 100 G HA3 -0.270 3.690 3.960 0.001 0.000 0.249 100 G C 0.691 175.628 174.900 0.062 0.000 0.981 100 G CA 0.486 45.526 45.100 -0.099 0.000 0.665 100 G HN 0.260 nan 8.290 nan 0.000 0.528 101 D N -0.943 119.330 120.400 -0.211 0.000 2.249 101 D HA 0.107 4.747 4.640 0.001 0.000 0.205 101 D C 0.210 176.390 176.300 -0.200 0.000 0.962 101 D CA 0.921 54.736 54.000 -0.309 0.000 0.860 101 D CB 0.173 40.551 40.800 -0.704 0.000 0.955 101 D HN 0.480 nan 8.370 nan 0.000 0.505 102 Y N -0.630 119.736 120.300 0.110 0.000 2.328 102 Y HA 0.385 4.936 4.550 0.001 0.000 0.336 102 Y C -0.480 175.469 175.900 0.081 0.000 0.960 102 Y CA -1.227 56.962 58.100 0.148 0.000 1.134 102 Y CB 0.672 39.210 38.460 0.129 0.000 1.166 102 Y HN -0.218 nan 8.280 nan 0.000 0.464 103 W N 0.700 122.122 121.300 0.203 0.000 2.950 103 W HA 0.720 5.380 4.660 0.001 0.000 0.340 103 W C 0.393 176.992 176.519 0.133 0.000 1.139 103 W CA -1.180 56.245 57.345 0.132 0.000 1.188 103 W CB 1.708 31.200 29.460 0.053 0.000 1.426 103 W HN 0.713 nan 8.180 nan 0.000 0.531 104 G N 0.168 109.188 108.800 0.366 0.000 2.563 104 G HA2 0.291 4.252 3.960 0.001 0.000 0.283 104 G HA3 0.291 4.252 3.960 0.001 0.000 0.283 104 G C 0.424 175.510 174.900 0.310 0.000 1.309 104 G CA -0.422 44.826 45.100 0.246 0.000 1.022 104 G HN 0.617 nan 8.290 nan 0.000 0.501 105 Q N -1.242 118.687 119.800 0.214 0.000 2.432 105 Q HA 0.354 4.695 4.340 0.001 0.000 0.205 105 Q C 0.956 177.090 176.000 0.222 0.000 0.945 105 Q CA 0.424 56.346 55.803 0.198 0.000 0.924 105 Q CB 0.095 28.903 28.738 0.115 0.000 1.016 105 Q HN 1.409 nan 8.270 nan 0.000 0.503 106 G N 0.320 109.229 108.800 0.182 0.000 2.777 106 G HA2 -0.148 3.813 3.960 0.001 0.000 0.686 106 G HA3 -0.148 3.813 3.960 0.001 0.000 0.686 106 G C -0.869 173.965 174.900 -0.110 0.000 1.177 106 G CA -0.161 44.855 45.100 -0.141 0.000 0.775 106 G HN 0.237 nan 8.290 nan 0.000 0.613 107 T N 1.232 115.708 114.554 -0.131 0.000 2.928 107 T HA 0.554 4.904 4.350 0.001 0.000 0.296 107 T C -0.215 174.478 174.700 -0.011 0.000 1.000 107 T CA -0.428 61.651 62.100 -0.035 0.000 0.989 107 T CB 1.151 70.028 68.868 0.015 0.000 1.005 107 T HN 1.577 nan 8.240 nan 0.000 0.442 108 L N 6.458 127.678 121.223 -0.006 0.000 2.367 108 L HA 0.683 5.023 4.340 0.001 0.000 0.275 108 L C -0.963 175.936 176.870 0.048 0.000 1.129 108 L CA 0.223 55.081 54.840 0.031 0.000 0.839 108 L CB 0.762 42.832 42.059 0.018 0.000 1.133 108 L HN 0.465 nan 8.230 nan 0.000 0.453 109 V N 4.457 124.434 119.914 0.105 0.000 2.483 109 V HA 0.466 4.586 4.120 0.001 0.000 0.297 109 V C -0.105 176.038 176.094 0.083 0.000 1.027 109 V CA -0.516 61.808 62.300 0.041 0.000 0.855 109 V CB 1.760 33.526 31.823 -0.094 0.000 0.995 109 V HN 0.858 nan 8.190 nan 0.000 0.424 110 T N 4.378 118.957 114.554 0.041 0.000 2.779 110 T HA 0.513 4.864 4.350 0.001 0.000 0.280 110 T C -0.253 174.466 174.700 0.033 0.000 0.987 110 T CA -0.378 61.752 62.100 0.051 0.000 0.966 110 T CB 1.617 70.507 68.868 0.037 0.000 0.933 110 T HN 0.330 nan 8.240 nan 0.000 0.442 111 V N 3.414 123.356 119.914 0.047 0.000 2.348 111 V HA 0.673 4.794 4.120 0.001 0.000 0.270 111 V C 0.194 176.303 176.094 0.025 0.000 1.037 111 V CA -0.348 61.970 62.300 0.030 0.000 0.872 111 V CB 1.031 32.880 31.823 0.043 0.000 1.002 111 V HN 0.914 nan 8.190 nan 0.000 0.464 112 S N 3.209 118.917 115.700 0.013 0.000 2.533 112 S HA 0.647 5.118 4.470 0.001 0.000 0.271 112 S C 0.820 175.423 174.600 0.004 0.000 1.143 112 S CA 0.174 58.381 58.200 0.011 0.000 0.891 112 S CB 2.041 65.248 63.200 0.012 0.000 1.105 112 S HN 0.920 nan 8.310 nan 0.000 0.468 113 A N 3.052 125.874 122.820 0.004 0.000 2.070 113 A HA 0.417 4.738 4.320 0.001 0.000 0.220 113 A C 1.387 178.970 177.584 -0.001 0.000 1.159 113 A CA 1.387 53.424 52.037 0.000 0.000 0.656 113 A CB -1.105 17.895 19.000 0.001 0.000 0.800 113 A HN 1.321 nan 8.150 nan 0.000 0.453 114 A N 0.000 122.821 122.820 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 0.000 0.000 0.836 114 A CB 0.000 19.002 19.000 0.003 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486