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 3a67_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 0.000 176.233 176.300 -0.111 0.000 2.045 1 D CA 0.000 53.970 54.000 -0.050 0.000 0.868 1 D CB 0.000 40.789 40.800 -0.017 0.000 0.688 2 V N 1.243 121.006 119.914 -0.251 0.000 2.607 2 V HA 0.469 4.589 4.120 0.001 0.000 0.289 2 V C -0.106 175.831 176.094 -0.262 0.000 1.053 2 V CA -0.085 62.005 62.300 -0.351 0.000 0.996 2 V CB 1.218 32.592 31.823 -0.750 0.000 0.995 2 V HN 0.357 nan 8.190 nan 0.000 0.476 3 Q N 3.445 123.163 119.800 -0.137 0.000 2.359 3 Q HA 0.679 5.020 4.340 0.001 0.000 0.274 3 Q C -1.836 174.149 176.000 -0.024 0.000 1.074 3 Q CA -0.807 54.968 55.803 -0.046 0.000 0.810 3 Q CB 2.728 31.451 28.738 -0.024 0.000 1.342 3 Q HN 0.467 nan 8.270 nan 0.000 0.427 4 L N 1.685 122.926 121.223 0.030 0.000 2.381 4 L HA 0.537 4.878 4.340 0.001 0.000 0.268 4 L C -0.948 175.934 176.870 0.019 0.000 0.997 4 L CA -0.230 54.618 54.840 0.013 0.000 0.818 4 L CB 2.198 44.302 42.059 0.075 0.000 1.310 4 L HN 0.592 nan 8.230 nan 0.000 0.416 5 Q N 1.412 121.196 119.800 -0.027 0.000 2.281 5 Q HA 0.478 4.819 4.340 0.001 0.000 0.263 5 Q C -1.512 174.480 176.000 -0.013 0.000 0.989 5 Q CA -0.681 55.123 55.803 0.002 0.000 0.852 5 Q CB 1.957 30.698 28.738 0.005 0.000 1.337 5 Q HN 0.591 nan 8.270 nan 0.000 0.418 6 E N 1.056 121.278 120.200 0.036 0.000 2.319 6 E HA 0.575 4.926 4.350 0.001 0.000 0.268 6 E C -0.935 175.699 176.600 0.058 0.000 1.050 6 E CA -0.127 56.322 56.400 0.082 0.000 0.878 6 E CB 1.610 31.410 29.700 0.167 0.000 1.066 6 E HN 0.569 nan 8.360 nan 0.000 0.406 7 S N -0.062 115.674 115.700 0.060 0.000 2.570 7 S HA 0.915 5.386 4.470 0.001 0.000 0.270 7 S C -0.162 174.445 174.600 0.012 0.000 1.149 7 S CA -0.385 57.832 58.200 0.029 0.000 0.837 7 S CB 1.896 65.110 63.200 0.024 0.000 1.124 7 S HN 0.963 nan 8.310 nan 0.000 0.465 8 G N 0.825 109.617 108.800 -0.013 0.000 2.369 8 G HA2 0.379 4.340 3.960 0.001 0.000 0.307 8 G HA3 0.379 4.340 3.960 0.001 0.000 0.307 8 G C -3.348 171.519 174.900 -0.054 0.000 1.327 8 G CA -0.443 44.632 45.100 -0.043 0.000 0.963 8 G HN 0.843 nan 8.290 nan 0.000 0.590 9 P HA 0.277 nan 4.420 nan 0.000 0.269 9 P C 0.792 178.051 177.300 -0.069 0.000 1.209 9 P CA 0.494 63.556 63.100 -0.063 0.000 0.776 9 P CB 1.468 33.127 31.700 -0.068 0.000 0.876 10 S N 1.295 116.968 115.700 -0.045 0.000 2.511 10 S HA 0.168 4.639 4.470 0.001 0.000 0.214 10 S C 0.421 175.005 174.600 -0.026 0.000 0.997 10 S CA -0.236 57.944 58.200 -0.033 0.000 0.908 10 S CB -0.130 63.060 63.200 -0.016 0.000 0.803 10 S HN 0.366 nan 8.310 nan 0.000 0.504 11 L N 2.490 123.694 121.223 -0.031 0.000 2.409 11 L HA 0.777 5.117 4.340 0.001 0.000 0.272 11 L C -0.905 175.945 176.870 -0.033 0.000 0.980 11 L CA -0.807 54.019 54.840 -0.022 0.000 0.826 11 L CB 2.083 44.133 42.059 -0.014 0.000 1.268 11 L HN 0.227 nan 8.230 nan 0.000 0.407 12 V N 1.260 121.156 119.914 -0.030 0.000 3.130 12 V HA 0.737 4.857 4.120 0.001 0.000 0.310 12 V C -0.793 175.288 176.094 -0.022 0.000 1.158 12 V CA -0.957 61.321 62.300 -0.037 0.000 1.029 12 V CB 2.094 33.883 31.823 -0.058 0.000 1.057 12 V HN 0.627 nan 8.190 nan 0.000 0.436 13 K N 1.556 121.942 120.400 -0.023 0.000 2.110 13 K HA 0.586 4.906 4.320 0.001 0.000 0.263 13 K C -2.768 173.824 176.600 -0.013 0.000 0.975 13 K CA -2.169 54.109 56.287 -0.015 0.000 0.895 13 K CB 1.523 34.013 32.500 -0.016 0.000 1.060 13 K HN 0.512 nan 8.250 nan 0.000 0.448 14 P HA -0.051 nan 4.420 nan 0.000 0.267 14 P C 0.375 177.670 177.300 -0.009 0.000 1.200 14 P CA 0.651 63.749 63.100 -0.003 0.000 0.772 14 P CB 0.634 32.335 31.700 0.001 0.000 0.855 15 S N -0.128 115.567 115.700 -0.009 0.000 2.596 15 S HA -0.208 4.263 4.470 0.001 0.000 0.260 15 S C 0.484 175.071 174.600 -0.021 0.000 1.282 15 S CA 1.555 59.748 58.200 -0.013 0.000 1.357 15 S CB -1.868 61.325 63.200 -0.012 0.000 1.674 15 S HN 0.779 nan 8.310 nan 0.000 0.641 16 Q N 0.294 120.078 119.800 -0.027 0.000 2.171 16 Q HA 0.665 5.005 4.340 0.001 0.000 0.217 16 Q C -0.342 175.629 176.000 -0.049 0.000 0.995 16 Q CA -0.276 55.505 55.803 -0.037 0.000 0.979 16 Q CB 0.565 29.279 28.738 -0.040 0.000 1.152 16 Q HN 0.267 nan 8.270 nan 0.000 0.525 17 T N 1.619 116.137 114.554 -0.061 0.000 2.744 17 T HA 0.351 4.702 4.350 0.001 0.000 0.291 17 T C -0.617 174.020 174.700 -0.105 0.000 0.957 17 T CA -0.637 61.415 62.100 -0.080 0.000 1.002 17 T CB 0.433 69.253 68.868 -0.080 0.000 0.919 17 T HN 0.478 nan 8.240 nan 0.000 0.468 18 L N 3.519 124.663 121.223 -0.133 0.000 2.276 18 L HA 0.566 4.906 4.340 0.001 0.000 0.286 18 L C -0.389 176.343 176.870 -0.231 0.000 1.061 18 L CA -0.034 54.692 54.840 -0.191 0.000 0.807 18 L CB 0.668 42.584 42.059 -0.238 0.000 1.177 18 L HN 0.547 nan 8.230 nan 0.000 0.429 19 S N 6.025 121.591 115.700 -0.223 0.000 2.532 19 S HA 0.684 5.155 4.470 0.001 0.000 0.299 19 S C -0.702 173.762 174.600 -0.227 0.000 1.105 19 S CA -0.562 57.507 58.200 -0.217 0.000 1.018 19 S CB 1.706 64.815 63.200 -0.151 0.000 1.021 19 S HN 0.515 nan 8.310 nan 0.000 0.483 20 L N 1.773 122.830 121.223 -0.278 0.000 2.333 20 L HA 0.695 5.035 4.340 0.001 0.000 0.263 20 L C -0.348 176.526 176.870 0.007 0.000 1.014 20 L CA -0.691 54.023 54.840 -0.209 0.000 0.820 20 L CB 2.555 44.371 42.059 -0.405 0.000 1.352 20 L HN 0.494 nan 8.230 nan 0.000 0.421 21 T N 0.079 114.717 114.554 0.141 0.000 2.863 21 T HA 0.331 4.682 4.350 0.001 0.000 0.285 21 T C -1.249 173.510 174.700 0.099 0.000 1.009 21 T CA -0.354 61.869 62.100 0.206 0.000 0.989 21 T CB 1.753 70.751 68.868 0.217 0.000 1.004 21 T HN 0.592 nan 8.240 nan 0.000 0.455 22 c N 3.260 121.749 118.600 -0.184 0.000 2.322 22 c HA 0.679 5.250 4.570 0.001 0.000 0.324 22 c C 0.088 173.941 174.090 -0.395 0.000 1.249 22 c CA -0.438 55.642 56.329 -0.415 0.000 1.453 22 c CB -0.708 41.130 42.510 -1.120 0.000 2.145 22 c HN 0.886 nan 8.230 nan 0.000 0.466 23 S N 4.070 119.637 115.700 -0.222 0.000 2.475 23 S HA 0.549 5.019 4.470 0.001 0.000 0.281 23 S C -0.333 174.157 174.600 -0.182 0.000 1.198 23 S CA -0.446 57.648 58.200 -0.177 0.000 1.063 23 S CB 1.295 64.441 63.200 -0.092 0.000 0.972 23 S HN 0.668 nan 8.310 nan 0.000 0.486 24 V N 3.972 123.756 119.914 -0.216 0.000 2.398 24 V HA 0.626 4.746 4.120 0.001 0.000 0.286 24 V C 0.318 176.333 176.094 -0.131 0.000 1.026 24 V CA -0.644 61.525 62.300 -0.218 0.000 0.868 24 V CB 1.494 33.067 31.823 -0.416 0.000 0.982 24 V HN 1.007 nan 8.190 nan 0.000 0.443 25 T N 0.662 115.161 114.554 -0.092 0.000 2.876 25 T HA 0.751 5.101 4.350 0.001 0.000 0.289 25 T C 0.629 175.293 174.700 -0.060 0.000 1.014 25 T CA 0.139 62.202 62.100 -0.062 0.000 0.986 25 T CB 1.856 70.697 68.868 -0.046 0.000 1.021 25 T HN 1.490 nan 8.240 nan 0.000 0.458 26 G N 1.470 110.245 108.800 -0.042 0.000 2.278 26 G HA2 -0.025 3.936 3.960 0.001 0.000 0.210 26 G HA3 -0.025 3.936 3.960 0.001 0.000 0.210 26 G C -0.312 174.575 174.900 -0.021 0.000 1.000 26 G CA 0.249 45.324 45.100 -0.042 0.000 0.635 26 G HN 1.089 nan 8.290 nan 0.000 0.495 27 D N -0.877 119.521 120.400 -0.003 0.000 2.710 27 D HA 0.550 5.190 4.640 0.001 0.000 0.276 27 D C -0.403 175.932 176.300 0.060 0.000 1.267 27 D CA 0.538 54.561 54.000 0.037 0.000 0.772 27 D CB 0.995 41.832 40.800 0.062 0.000 1.299 27 D HN 0.338 nan 8.370 nan 0.000 0.421 28 S N 0.129 115.881 115.700 0.086 0.000 2.565 28 S HA 0.286 4.757 4.470 0.001 0.000 0.274 28 S C 1.854 176.568 174.600 0.191 0.000 1.309 28 S CA -0.498 57.758 58.200 0.095 0.000 1.043 28 S CB 0.203 63.455 63.200 0.085 0.000 0.939 28 S HN 0.411 nan 8.310 nan 0.000 0.504 29 I N 2.578 123.224 120.570 0.126 0.000 2.756 29 I HA -0.022 4.149 4.170 0.001 0.000 0.262 29 I C 1.865 178.254 176.117 0.454 0.000 1.225 29 I CA 1.358 62.802 61.300 0.240 0.000 1.472 29 I CB -1.251 36.649 38.000 -0.167 0.000 1.094 29 I HN 0.712 nan 8.210 nan 0.000 0.454 30 T N -2.686 112.021 114.554 0.255 0.000 3.160 30 T HA 0.119 4.469 4.350 0.001 0.000 0.257 30 T C 1.306 176.136 174.700 0.217 0.000 1.147 30 T CA 0.587 62.822 62.100 0.225 0.000 1.064 30 T CB -0.289 68.668 68.868 0.148 0.000 0.949 30 T HN 0.334 nan 8.240 nan 0.000 0.526 31 S N 0.975 116.814 115.700 0.231 0.000 2.575 31 S HA 0.324 4.794 4.470 0.001 0.000 0.237 31 S C -0.370 174.268 174.600 0.064 0.000 0.975 31 S CA -0.615 57.666 58.200 0.136 0.000 0.960 31 S CB 0.086 63.353 63.200 0.112 0.000 0.822 31 S HN 0.572 nan 8.310 nan 0.000 0.472 32 D N -0.729 119.704 120.400 0.055 0.000 2.713 32 D HA 0.278 4.919 4.640 0.001 0.000 0.306 32 D C -1.906 174.201 176.300 -0.321 0.000 1.299 32 D CA -0.419 53.404 54.000 -0.296 0.000 0.823 32 D CB 0.923 41.294 40.800 -0.714 0.000 1.353 32 D HN -0.095 nan 8.370 nan 0.000 0.447 33 Y N -0.101 119.731 120.300 -0.780 0.000 2.387 33 Y HA 0.518 5.068 4.550 0.001 0.000 0.336 33 Y C -0.280 175.092 175.900 -0.880 0.000 1.067 33 Y CA -0.964 56.799 58.100 -0.562 0.000 1.114 33 Y CB 1.052 39.240 38.460 -0.454 0.000 1.208 33 Y HN 0.168 nan 8.280 nan 0.000 0.458 34 W N 1.085 122.385 121.300 -0.000 0.000 2.702 34 W HA 0.694 5.355 4.660 0.001 0.000 0.331 34 W C -0.495 175.961 176.519 -0.106 0.000 1.049 34 W CA -0.457 56.672 57.345 -0.360 0.000 1.230 34 W CB 1.911 30.568 29.460 -1.339 0.000 1.408 34 W HN 0.291 nan 8.180 nan 0.000 0.492 35 S N 0.783 116.577 115.700 0.157 0.000 2.677 35 S HA 0.626 5.097 4.470 0.001 0.000 0.304 35 S C -1.755 172.838 174.600 -0.013 0.000 1.108 35 S CA -0.839 57.494 58.200 0.221 0.000 0.944 35 S CB 1.523 64.817 63.200 0.158 0.000 1.127 35 S HN 0.441 nan 8.310 nan 0.000 0.511 36 W N 0.851 122.270 121.300 0.198 0.000 2.839 36 W HA 0.704 5.365 4.660 0.001 0.000 0.334 36 W C -1.233 175.256 176.519 -0.049 0.000 1.064 36 W CA -0.338 57.092 57.345 0.142 0.000 1.236 36 W CB 1.065 30.672 29.460 0.245 0.000 1.405 36 W HN 0.343 nan 8.180 nan 0.000 0.478 37 I N 3.464 124.163 120.570 0.214 0.000 2.730 37 I HA 0.561 4.732 4.170 0.001 0.000 0.298 37 I C -0.368 175.872 176.117 0.204 0.000 1.089 37 I CA -1.201 60.146 61.300 0.078 0.000 1.041 37 I CB 2.108 40.113 38.000 0.007 0.000 1.235 37 I HN 0.401 nan 8.210 nan 0.000 0.423 38 R N 3.097 123.583 120.500 -0.023 0.000 2.795 38 R HA 0.731 5.072 4.340 0.001 0.000 0.275 38 R C -1.285 174.813 176.300 -0.337 0.000 0.981 38 R CA -1.074 54.848 56.100 -0.297 0.000 0.917 38 R CB 2.097 31.863 30.300 -0.890 0.000 1.202 38 R HN 0.475 nan 8.270 nan 0.000 0.469 39 K N 2.890 123.128 120.400 -0.270 0.000 2.358 39 K HA 0.311 4.631 4.320 0.001 0.000 0.260 39 K C -1.293 175.137 176.600 -0.283 0.000 0.956 39 K CA -0.642 55.538 56.287 -0.178 0.000 0.834 39 K CB 0.846 33.417 32.500 0.118 0.000 1.102 39 K HN 0.396 nan 8.250 nan 0.000 0.431 40 F N 4.191 124.147 119.950 0.011 0.000 2.380 40 F HA 0.262 4.790 4.527 0.002 0.000 0.325 40 F C -1.150 174.661 175.800 0.020 0.000 1.136 40 F CA -2.047 55.956 58.000 0.005 0.000 1.171 40 F CB 0.353 39.359 39.000 0.010 0.000 1.230 40 F HN 0.575 nan 8.300 nan 0.000 0.554 41 P HA -0.151 nan 4.420 nan 0.000 0.219 41 P C 0.875 178.238 177.300 0.106 0.000 1.145 41 P CA 1.580 64.759 63.100 0.131 0.000 0.813 41 P CB 0.066 31.832 31.700 0.111 0.000 0.771 42 G N -1.377 107.498 108.800 0.125 0.000 3.959 42 G HA2 0.050 4.011 3.960 0.001 0.000 0.298 42 G HA3 0.050 4.011 3.960 0.001 0.000 0.298 42 G C 0.063 175.015 174.900 0.086 0.000 1.211 42 G CA -0.262 44.890 45.100 0.086 0.000 1.001 42 G HN 0.060 nan 8.290 nan 0.000 0.561 43 N N -0.356 118.398 118.700 0.089 0.000 2.747 43 N HA -0.166 4.575 4.740 0.001 0.000 0.249 43 N C 0.339 175.901 175.510 0.087 0.000 1.107 43 N CA 0.869 53.960 53.050 0.068 0.000 0.707 43 N CB -0.534 37.977 38.487 0.041 0.000 1.054 43 N HN 0.624 nan 8.380 nan 0.000 0.555 44 R N 0.953 121.543 120.500 0.150 0.000 2.229 44 R HA 0.481 4.821 4.340 0.001 0.000 0.332 44 R C -0.251 176.168 176.300 0.198 0.000 0.989 44 R CA -0.421 55.799 56.100 0.199 0.000 0.842 44 R CB 0.631 31.098 30.300 0.279 0.000 1.119 44 R HN 0.090 nan 8.270 nan 0.000 0.456 45 L N 3.311 124.610 121.223 0.127 0.000 2.325 45 L HA 0.449 4.790 4.340 0.001 0.000 0.279 45 L C -0.076 176.874 176.870 0.134 0.000 1.054 45 L CA -0.369 54.516 54.840 0.075 0.000 0.804 45 L CB 1.658 43.747 42.059 0.050 0.000 1.200 45 L HN 0.668 nan 8.230 nan 0.000 0.436 46 E N 1.901 122.152 120.200 0.083 0.000 2.246 46 E HA 0.205 4.555 4.350 0.001 0.000 0.266 46 E C -1.774 174.934 176.600 0.181 0.000 0.880 46 E CA -0.754 55.753 56.400 0.178 0.000 0.762 46 E CB 1.656 31.502 29.700 0.243 0.000 1.180 46 E HN 0.418 nan 8.360 nan 0.000 0.416 47 Y N 5.455 125.851 120.300 0.160 0.000 2.452 47 Y HA 0.136 4.686 4.550 0.001 0.000 0.348 47 Y C 1.029 177.071 175.900 0.236 0.000 0.985 47 Y CA 0.265 58.480 58.100 0.191 0.000 1.214 47 Y CB 0.657 39.216 38.460 0.167 0.000 1.136 47 Y HN 0.719 nan 8.280 nan 0.000 0.523 48 M N 3.214 123.017 119.600 0.339 0.000 2.160 48 M HA 0.165 4.646 4.480 0.001 0.000 0.264 48 M C 1.018 177.631 176.300 0.521 0.000 1.073 48 M CA 1.409 56.938 55.300 0.382 0.000 1.142 48 M CB -0.020 32.778 32.600 0.329 0.000 1.358 48 M HN 0.794 nan 8.290 nan 0.000 0.422 49 G N -0.966 108.226 108.800 0.654 0.000 2.320 49 G HA2 0.382 4.342 3.960 0.001 0.000 0.297 49 G HA3 0.382 4.342 3.960 0.001 0.000 0.297 49 G C -2.243 173.122 174.900 0.775 0.000 1.344 49 G CA -0.811 44.707 45.100 0.697 0.000 0.851 49 G HN 0.350 nan 8.290 nan 0.000 0.567 50 Y N -2.493 118.112 120.300 0.508 0.000 2.609 50 Y HA 0.811 5.362 4.550 0.001 0.000 0.336 50 Y C -1.428 174.629 175.900 0.261 0.000 1.129 50 Y CA -1.608 56.745 58.100 0.423 0.000 1.040 50 Y CB 1.720 40.475 38.460 0.491 0.000 1.310 50 Y HN 1.076 nan 8.280 nan 0.000 0.460 51 V N 3.180 123.299 119.914 0.340 0.000 2.487 51 V HA 0.736 4.856 4.120 0.001 0.000 0.298 51 V C -0.449 175.695 176.094 0.084 0.000 1.028 51 V CA 0.018 62.388 62.300 0.116 0.000 0.860 51 V CB 1.393 33.307 31.823 0.153 0.000 0.991 51 V HN 1.181 nan 8.190 nan 0.000 0.427 52 S N 5.495 121.103 115.700 -0.153 0.000 2.730 52 S HA 0.350 4.821 4.470 0.001 0.000 0.284 52 S C 0.878 175.277 174.600 -0.335 0.000 1.153 52 S CA 0.140 57.972 58.200 -0.613 0.000 0.995 52 S CB 0.780 63.377 63.200 -1.005 0.000 1.058 52 S HN 1.143 nan 8.310 nan 0.000 0.552 53 Y N 0.589 120.635 120.300 -0.422 0.000 2.241 53 Y HA -0.121 4.430 4.550 0.001 0.000 0.286 53 Y C 2.150 178.007 175.900 -0.072 0.000 1.166 53 Y CA 1.553 59.598 58.100 -0.092 0.000 1.203 53 Y CB -1.277 37.206 38.460 0.037 0.000 0.977 53 Y HN 0.669 nan 8.280 nan 0.000 0.529 54 S N -0.812 114.290 115.700 -0.996 0.000 2.522 54 S HA 0.303 4.774 4.470 0.001 0.000 0.227 54 S C 1.839 176.222 174.600 -0.361 0.000 0.986 54 S CA 0.531 58.256 58.200 -0.791 0.000 0.929 54 S CB -0.503 62.255 63.200 -0.737 0.000 0.769 54 S HN 1.222 nan 8.310 nan 0.000 0.529 55 G N 1.103 109.742 108.800 -0.268 0.000 2.195 55 G HA2 -0.245 3.716 3.960 0.001 0.000 0.224 55 G HA3 -0.245 3.716 3.960 0.001 0.000 0.224 55 G C 0.190 174.984 174.900 -0.177 0.000 0.990 55 G CA 0.011 45.019 45.100 -0.153 0.000 0.639 55 G HN 1.363 nan 8.290 nan 0.000 0.514 56 S N 0.785 116.336 115.700 -0.248 0.000 2.562 56 S HA 0.569 5.040 4.470 0.001 0.000 0.281 56 S C 0.361 174.737 174.600 -0.374 0.000 1.333 56 S CA 0.874 58.890 58.200 -0.308 0.000 1.052 56 S CB 1.495 64.511 63.200 -0.308 0.000 0.884 56 S HN 1.603 nan 8.310 nan 0.000 0.506 57 T N -0.308 113.920 114.554 -0.542 0.000 2.924 57 T HA 0.646 4.996 4.350 0.001 0.000 0.291 57 T C -1.401 172.662 174.700 -1.062 0.000 1.045 57 T CA -0.719 60.963 62.100 -0.696 0.000 1.015 57 T CB 0.734 69.138 68.868 -0.774 0.000 1.103 57 T HN 0.626 nan 8.240 nan 0.000 0.496 58 Y N 0.548 120.335 120.300 -0.854 0.000 2.346 58 Y HA 0.558 5.109 4.550 0.001 0.000 0.332 58 Y C -1.232 174.451 175.900 -0.363 0.000 0.985 58 Y CA -1.031 56.703 58.100 -0.611 0.000 1.112 58 Y CB 1.626 39.685 38.460 -0.668 0.000 1.170 58 Y HN 0.638 nan 8.280 nan 0.000 0.447 59 Y N 1.348 121.711 120.300 0.105 0.000 2.429 59 Y HA 0.292 4.843 4.550 0.001 0.000 0.342 59 Y C 0.201 176.202 175.900 0.170 0.000 1.004 59 Y CA -2.004 56.185 58.100 0.148 0.000 1.075 59 Y CB 1.164 39.681 38.460 0.095 0.000 1.214 59 Y HN 0.520 nan 8.280 nan 0.000 0.455 60 N N 3.898 122.823 118.700 0.375 0.000 2.468 60 N HA 0.071 4.812 4.740 0.001 0.000 0.265 60 N C -1.988 173.654 175.510 0.219 0.000 1.199 60 N CA -1.351 51.866 53.050 0.278 0.000 0.928 60 N CB 1.276 39.933 38.487 0.283 0.000 1.059 60 N HN 0.339 nan 8.380 nan 0.000 0.467 61 P HA -0.133 nan 4.420 nan 0.000 0.221 61 P C 1.211 178.581 177.300 0.116 0.000 1.145 61 P CA 1.128 64.309 63.100 0.135 0.000 0.795 61 P CB 0.134 31.901 31.700 0.111 0.000 0.775 62 S N -0.812 114.966 115.700 0.130 0.000 2.442 62 S HA -0.121 4.349 4.470 0.001 0.000 0.236 62 S C 1.648 176.314 174.600 0.110 0.000 1.007 62 S CA 1.028 59.298 58.200 0.116 0.000 0.965 62 S CB -1.490 61.795 63.200 0.142 0.000 0.773 62 S HN 0.163 nan 8.310 nan 0.000 0.504 63 L N 0.224 121.519 121.223 0.121 0.000 2.599 63 L HA 0.201 4.541 4.340 0.001 0.000 0.230 63 L C 0.385 177.289 176.870 0.056 0.000 1.141 63 L CA -0.082 54.814 54.840 0.094 0.000 0.877 63 L CB -0.492 41.621 42.059 0.091 0.000 1.009 63 L HN 0.110 nan 8.230 nan 0.000 0.447 64 K N -0.105 120.332 120.400 0.061 0.000 3.071 64 K HA -0.220 4.101 4.320 0.001 0.000 0.262 64 K C 0.610 177.226 176.600 0.026 0.000 0.977 64 K CA 0.808 57.121 56.287 0.044 0.000 0.721 64 K CB -2.334 30.186 32.500 0.033 0.000 1.293 64 K HN 0.384 nan 8.250 nan 0.000 0.475 65 S N -1.624 114.091 115.700 0.025 0.000 3.641 65 S HA -0.229 4.241 4.470 0.001 0.000 0.346 65 S C 0.910 175.476 174.600 -0.056 0.000 1.074 65 S CA 1.457 59.652 58.200 -0.009 0.000 1.026 65 S CB -0.674 62.539 63.200 0.022 0.000 0.908 65 S HN 0.546 nan 8.310 nan 0.000 0.479 66 R N -0.190 120.268 120.500 -0.071 0.000 2.362 66 R HA 0.405 4.745 4.340 0.001 0.000 0.227 66 R C 0.772 176.989 176.300 -0.138 0.000 0.905 66 R CA 0.129 56.183 56.100 -0.076 0.000 1.067 66 R CB 0.522 30.800 30.300 -0.036 0.000 1.078 66 R HN 0.608 nan 8.270 nan 0.000 0.516 67 I N 0.151 120.572 120.570 -0.248 0.000 2.525 67 I HA 0.274 4.444 4.170 0.001 0.000 0.301 67 I C -0.905 174.839 176.117 -0.622 0.000 0.992 67 I CA -0.430 60.640 61.300 -0.384 0.000 1.162 67 I CB 1.840 39.608 38.000 -0.388 0.000 1.332 67 I HN -0.133 nan 8.210 nan 0.000 0.458 68 S N 7.335 122.815 115.700 -0.365 0.000 2.575 68 S HA 0.629 5.100 4.470 0.001 0.000 0.278 68 S C -1.057 173.586 174.600 0.072 0.000 1.139 68 S CA -0.623 57.480 58.200 -0.160 0.000 0.954 68 S CB 1.099 64.272 63.200 -0.046 0.000 1.054 68 S HN 0.510 nan 8.310 nan 0.000 0.483 69 I N 4.424 125.204 120.570 0.350 0.000 2.418 69 I HA 0.434 4.604 4.170 0.001 0.000 0.287 69 I C 0.103 176.461 176.117 0.401 0.000 1.008 69 I CA -0.377 61.201 61.300 0.464 0.000 1.104 69 I CB 2.181 40.573 38.000 0.653 0.000 1.264 69 I HN 0.760 nan 8.210 nan 0.000 0.438 70 T N 2.910 117.714 114.554 0.416 0.000 2.907 70 T HA 0.736 5.087 4.350 0.001 0.000 0.290 70 T C -0.405 174.539 174.700 0.407 0.000 1.066 70 T CA -1.079 61.236 62.100 0.359 0.000 1.012 70 T CB 2.226 71.277 68.868 0.306 0.000 1.184 70 T HN 0.488 nan 8.240 nan 0.000 0.522 71 R N -0.031 120.650 120.500 0.302 0.000 2.837 71 R HA 0.654 4.995 4.340 0.001 0.000 0.271 71 R C -1.608 174.834 176.300 0.237 0.000 0.993 71 R CA -0.919 55.310 56.100 0.215 0.000 0.931 71 R CB 1.652 32.032 30.300 0.134 0.000 1.206 71 R HN 0.731 nan 8.270 nan 0.000 0.474 72 D N 0.650 121.155 120.400 0.175 0.000 2.402 72 D HA 0.139 4.780 4.640 0.001 0.000 0.252 72 D C 0.113 176.460 176.300 0.079 0.000 1.294 72 D CA -0.247 53.861 54.000 0.179 0.000 0.948 72 D CB 1.790 42.775 40.800 0.307 0.000 1.202 72 D HN 0.431 nan 8.370 nan 0.000 0.561 73 T N 0.989 115.583 114.554 0.067 0.000 2.720 73 T HA -0.167 4.184 4.350 0.001 0.000 0.268 73 T C 1.976 176.697 174.700 0.035 0.000 1.037 73 T CA 1.997 64.123 62.100 0.044 0.000 1.144 73 T CB -0.010 68.888 68.868 0.051 0.000 0.864 73 T HN 0.536 nan 8.240 nan 0.000 0.444 74 S N 1.604 117.330 115.700 0.044 0.000 2.400 74 S HA -0.088 4.383 4.470 0.001 0.000 0.232 74 S C 1.744 176.363 174.600 0.031 0.000 1.025 74 S CA 0.935 59.157 58.200 0.035 0.000 0.993 74 S CB -0.321 62.902 63.200 0.038 0.000 0.808 74 S HN 0.513 nan 8.310 nan 0.000 0.478 75 K N 0.957 121.382 120.400 0.041 0.000 2.353 75 K HA 0.235 4.555 4.320 0.001 0.000 0.195 75 K C 0.172 176.766 176.600 -0.010 0.000 1.031 75 K CA -0.025 56.282 56.287 0.032 0.000 1.079 75 K CB -0.129 32.419 32.500 0.080 0.000 0.857 75 K HN 0.430 nan 8.250 nan 0.000 0.535 76 N N 2.266 120.950 118.700 -0.026 0.000 2.714 76 N HA -0.210 4.531 4.740 0.001 0.000 0.253 76 N C -1.251 174.167 175.510 -0.154 0.000 1.024 76 N CA 0.540 53.541 53.050 -0.081 0.000 0.726 76 N CB -0.377 38.069 38.487 -0.068 0.000 0.908 76 N HN 0.383 nan 8.380 nan 0.000 0.542 77 Q N 0.132 119.826 119.800 -0.177 0.000 2.456 77 Q HA 0.546 4.887 4.340 0.001 0.000 0.283 77 Q C -1.192 174.537 176.000 -0.451 0.000 1.084 77 Q CA -0.846 54.761 55.803 -0.327 0.000 0.801 77 Q CB 1.722 30.268 28.738 -0.319 0.000 1.434 77 Q HN 0.362 nan 8.270 nan 0.000 0.419 78 Y N -1.751 118.100 120.300 -0.748 0.000 2.605 78 Y HA 0.778 5.328 4.550 0.001 0.000 0.343 78 Y C -1.644 173.895 175.900 -0.602 0.000 1.036 78 Y CA -1.123 56.605 58.100 -0.621 0.000 1.065 78 Y CB 1.042 39.354 38.460 -0.246 0.000 1.288 78 Y HN 0.550 nan 8.280 nan 0.000 0.481 79 Y N 1.246 121.797 120.300 0.419 0.000 2.634 79 Y HA 0.713 5.264 4.550 0.001 0.000 0.340 79 Y C -1.319 174.728 175.900 0.246 0.000 1.058 79 Y CA -1.396 56.877 58.100 0.288 0.000 1.081 79 Y CB 2.044 40.566 38.460 0.105 0.000 1.295 79 Y HN 0.727 nan 8.280 nan 0.000 0.487 80 L N 2.065 123.229 121.223 -0.099 0.000 2.406 80 L HA 0.635 4.976 4.340 0.001 0.000 0.272 80 L C -1.760 174.911 176.870 -0.333 0.000 0.980 80 L CA -0.381 54.135 54.840 -0.540 0.000 0.831 80 L CB 1.369 42.454 42.059 -1.624 0.000 1.253 80 L HN 0.567 nan 8.230 nan 0.000 0.406 81 D N 4.975 125.249 120.400 -0.209 0.000 2.505 81 D HA 0.511 5.152 4.640 0.001 0.000 0.249 81 D C -1.357 174.835 176.300 -0.180 0.000 1.082 81 D CA -0.050 53.844 54.000 -0.177 0.000 0.839 81 D CB 2.739 43.471 40.800 -0.113 0.000 1.317 81 D HN 0.407 nan 8.370 nan 0.000 0.497 82 L N 3.131 124.253 121.223 -0.168 0.000 2.372 82 L HA 0.348 4.688 4.340 0.001 0.000 0.273 82 L C -0.786 176.030 176.870 -0.091 0.000 0.989 82 L CA -0.528 54.240 54.840 -0.119 0.000 0.841 82 L CB 1.082 43.086 42.059 -0.091 0.000 1.225 82 L HN 0.139 nan 8.230 nan 0.000 0.414 83 N N 2.207 120.862 118.700 -0.075 0.000 2.483 83 N HA 0.242 4.983 4.740 0.001 0.000 0.269 83 N C 0.083 175.572 175.510 -0.035 0.000 1.209 83 N CA -0.068 52.948 53.050 -0.057 0.000 0.969 83 N CB 1.103 39.558 38.487 -0.054 0.000 1.173 83 N HN 0.605 nan 8.380 nan 0.000 0.475 84 S N -1.064 114.618 115.700 -0.030 0.000 3.447 84 S HA -0.127 4.344 4.470 0.001 0.000 0.371 84 S C 0.577 175.173 174.600 -0.007 0.000 0.951 84 S CA 0.319 58.508 58.200 -0.018 0.000 1.269 84 S CB -1.842 61.350 63.200 -0.013 0.000 0.919 84 S HN 0.512 nan 8.310 nan 0.000 0.516 85 V N -0.302 119.607 119.914 -0.008 0.000 3.096 85 V HA 0.778 4.899 4.120 0.001 0.000 0.306 85 V C 0.737 176.842 176.094 0.018 0.000 1.088 85 V CA 0.228 62.535 62.300 0.012 0.000 1.129 85 V CB 1.338 33.165 31.823 0.006 0.000 1.014 85 V HN 0.776 nan 8.190 nan 0.000 0.486 86 T N -0.966 113.609 114.554 0.036 0.000 2.831 86 T HA 0.438 4.788 4.350 0.001 0.000 0.287 86 T C 1.041 175.768 174.700 0.046 0.000 1.070 86 T CA 0.082 62.200 62.100 0.030 0.000 1.010 86 T CB 1.087 69.969 68.868 0.023 0.000 1.264 86 T HN 1.161 nan 8.240 nan 0.000 0.532 87 T N -1.396 113.180 114.554 0.036 0.000 2.977 87 T HA -0.061 4.290 4.350 0.001 0.000 0.271 87 T C 1.292 176.030 174.700 0.063 0.000 1.105 87 T CA 0.958 63.086 62.100 0.046 0.000 1.116 87 T CB -0.498 68.388 68.868 0.030 0.000 0.878 87 T HN 0.616 nan 8.240 nan 0.000 0.509 88 E N 1.382 121.611 120.200 0.049 0.000 2.478 88 E HA -0.040 4.311 4.350 0.001 0.000 0.198 88 E C 1.050 177.739 176.600 0.148 0.000 1.046 88 E CA 0.508 56.929 56.400 0.035 0.000 0.870 88 E CB -0.130 29.558 29.700 -0.020 0.000 0.818 88 E HN 0.657 nan 8.360 nan 0.000 0.527 89 D N 0.363 120.873 120.400 0.184 0.000 2.349 89 D HA 0.004 4.645 4.640 0.001 0.000 0.214 89 D C -0.013 176.477 176.300 0.316 0.000 1.063 89 D CA 0.202 54.374 54.000 0.288 0.000 0.847 89 D CB 0.385 41.313 40.800 0.213 0.000 0.933 89 D HN -0.062 nan 8.370 nan 0.000 0.513 90 T N 1.491 116.190 114.554 0.242 0.000 2.853 90 T HA 0.450 4.800 4.350 0.001 0.000 0.298 90 T C 0.220 175.058 174.700 0.229 0.000 0.978 90 T CA 0.036 62.264 62.100 0.212 0.000 1.152 90 T CB 1.087 70.040 68.868 0.142 0.000 0.914 90 T HN 0.160 nan 8.240 nan 0.000 0.539 91 A N 3.096 126.020 122.820 0.174 0.000 2.490 91 A HA 0.610 4.930 4.320 0.001 0.000 0.292 91 A C -0.530 177.018 177.584 -0.061 0.000 1.047 91 A CA -1.014 50.995 52.037 -0.048 0.000 0.632 91 A CB 0.719 19.452 19.000 -0.445 0.000 1.323 91 A HN 0.546 nan 8.150 nan 0.000 0.448 92 T N 1.572 116.007 114.554 -0.198 0.000 2.744 92 T HA 0.568 4.919 4.350 0.001 0.000 0.291 92 T C -1.195 173.244 174.700 -0.435 0.000 0.957 92 T CA 0.480 62.447 62.100 -0.221 0.000 1.002 92 T CB -0.185 68.544 68.868 -0.232 0.000 0.919 92 T HN 0.327 nan 8.240 nan 0.000 0.468 93 Y N 2.559 122.671 120.300 -0.312 0.000 2.320 93 Y HA 0.509 5.059 4.550 0.001 0.000 0.334 93 Y C -0.281 175.520 175.900 -0.165 0.000 1.055 93 Y CA -0.984 57.037 58.100 -0.132 0.000 1.143 93 Y CB 0.808 39.258 38.460 -0.018 0.000 1.193 93 Y HN 0.564 nan 8.280 nan 0.000 0.477 94 Y N 1.270 121.805 120.300 0.392 0.000 2.462 94 Y HA 0.585 5.136 4.550 0.001 0.000 0.346 94 Y C -0.148 175.858 175.900 0.178 0.000 0.976 94 Y CA -1.611 56.687 58.100 0.329 0.000 1.044 94 Y CB 1.358 40.062 38.460 0.406 0.000 1.230 94 Y HN 0.698 nan 8.280 nan 0.000 0.455 95 c N 0.665 119.285 118.600 0.034 0.000 2.435 95 c HA 1.052 5.622 4.570 0.001 0.000 0.333 95 c C -0.088 173.850 174.090 -0.254 0.000 1.202 95 c CA -0.726 55.303 56.329 -0.501 0.000 1.830 95 c CB 0.417 42.260 42.510 -1.112 0.000 2.326 95 c HN 1.122 nan 8.230 nan 0.000 0.507 96 A N 2.303 124.936 122.820 -0.312 0.000 2.608 96 A HA 0.742 5.063 4.320 0.001 0.000 0.292 96 A C -0.713 176.768 177.584 -0.172 0.000 1.066 96 A CA -0.643 51.117 52.037 -0.461 0.000 0.676 96 A CB 0.674 18.713 19.000 -1.602 0.000 1.277 96 A HN 1.199 nan 8.150 nan 0.000 0.413 97 N N -0.433 118.194 118.700 -0.122 0.000 2.424 97 N HA 0.211 4.952 4.740 0.001 0.000 0.257 97 N C 0.659 176.031 175.510 -0.230 0.000 1.250 97 N CA -0.280 52.626 53.050 -0.240 0.000 0.946 97 N CB 0.652 38.943 38.487 -0.326 0.000 1.175 97 N HN 0.802 nan 8.380 nan 0.000 0.477 98 W N 1.143 122.200 121.300 -0.406 0.000 2.325 98 W HA -0.182 4.479 4.660 0.001 0.000 0.299 98 W C 1.085 177.428 176.519 -0.292 0.000 1.215 98 W CA 1.377 58.532 57.345 -0.316 0.000 1.244 98 W CB -0.118 29.124 29.460 -0.364 0.000 1.140 98 W HN 0.617 nan 8.180 nan 0.000 0.523 99 D N -0.697 119.646 120.400 -0.095 0.000 2.264 99 D HA -0.037 4.604 4.640 0.001 0.000 0.208 99 D C 2.068 178.216 176.300 -0.253 0.000 0.966 99 D CA 1.951 55.830 54.000 -0.202 0.000 0.864 99 D CB -0.672 40.032 40.800 -0.159 0.000 0.933 99 D HN 0.356 nan 8.370 nan 0.000 0.499 100 G N 1.072 109.727 108.800 -0.241 0.000 2.157 100 G HA2 -0.254 3.706 3.960 0.001 0.000 0.248 100 G HA3 -0.254 3.706 3.960 0.001 0.000 0.248 100 G C 0.697 175.637 174.900 0.067 0.000 0.979 100 G CA 0.466 45.525 45.100 -0.068 0.000 0.650 100 G HN 0.228 nan 8.290 nan 0.000 0.529 101 D N -0.833 119.434 120.400 -0.222 0.000 2.213 101 D HA 0.107 4.748 4.640 0.001 0.000 0.205 101 D C 0.277 176.409 176.300 -0.280 0.000 0.961 101 D CA 1.011 54.792 54.000 -0.364 0.000 0.853 101 D CB 0.116 40.444 40.800 -0.786 0.000 0.967 101 D HN 0.496 nan 8.370 nan 0.000 0.496 102 Y N -0.835 119.534 120.300 0.116 0.000 2.341 102 Y HA 0.397 4.948 4.550 0.001 0.000 0.338 102 Y C -0.521 175.431 175.900 0.085 0.000 0.965 102 Y CA -1.243 56.950 58.100 0.156 0.000 1.108 102 Y CB 0.748 39.287 38.460 0.131 0.000 1.180 102 Y HN -0.227 nan 8.280 nan 0.000 0.458 103 W N 0.730 122.148 121.300 0.198 0.000 2.864 103 W HA 0.725 5.386 4.660 0.001 0.000 0.343 103 W C 0.359 176.961 176.519 0.138 0.000 1.109 103 W CA -1.223 56.201 57.345 0.132 0.000 1.192 103 W CB 1.762 31.251 29.460 0.049 0.000 1.426 103 W HN 0.724 nan 8.180 nan 0.000 0.529 104 G N 0.224 109.243 108.800 0.366 0.000 2.588 104 G HA2 0.283 4.244 3.960 0.001 0.000 0.281 104 G HA3 0.283 4.244 3.960 0.001 0.000 0.281 104 G C 0.517 175.612 174.900 0.325 0.000 1.236 104 G CA -0.436 44.818 45.100 0.256 0.000 0.969 104 G HN 0.635 nan 8.290 nan 0.000 0.504 105 Q N -0.905 119.028 119.800 0.221 0.000 2.369 105 Q HA 0.310 4.650 4.340 0.001 0.000 0.206 105 Q C 1.010 177.152 176.000 0.236 0.000 0.963 105 Q CA 0.566 56.492 55.803 0.205 0.000 0.894 105 Q CB -0.085 28.725 28.738 0.120 0.000 0.965 105 Q HN 1.470 nan 8.270 nan 0.000 0.475 106 G N 0.034 108.946 108.800 0.188 0.000 2.719 106 G HA2 -0.125 3.836 3.960 0.001 0.000 0.686 106 G HA3 -0.125 3.836 3.960 0.001 0.000 0.686 106 G C -0.873 173.962 174.900 -0.107 0.000 1.201 106 G CA -0.196 44.824 45.100 -0.133 0.000 0.768 106 G HN 0.275 nan 8.290 nan 0.000 0.629 107 T N 1.029 115.499 114.554 -0.139 0.000 2.991 107 T HA 0.552 4.903 4.350 0.001 0.000 0.303 107 T C -0.319 174.372 174.700 -0.014 0.000 1.015 107 T CA -0.401 61.676 62.100 -0.039 0.000 1.007 107 T CB 1.170 70.044 68.868 0.011 0.000 1.034 107 T HN 1.601 nan 8.240 nan 0.000 0.446 108 L N 6.399 127.618 121.223 -0.006 0.000 2.367 108 L HA 0.700 5.040 4.340 0.001 0.000 0.275 108 L C -0.961 175.940 176.870 0.050 0.000 1.129 108 L CA 0.194 55.053 54.840 0.032 0.000 0.839 108 L CB 0.791 42.861 42.059 0.018 0.000 1.133 108 L HN 0.472 nan 8.230 nan 0.000 0.453 109 V N 4.452 124.431 119.914 0.109 0.000 2.483 109 V HA 0.464 4.584 4.120 0.001 0.000 0.297 109 V C -0.077 176.067 176.094 0.083 0.000 1.027 109 V CA -0.523 61.803 62.300 0.043 0.000 0.855 109 V CB 1.765 33.533 31.823 -0.090 0.000 0.995 109 V HN 0.857 nan 8.190 nan 0.000 0.424 110 T N 4.391 118.970 114.554 0.042 0.000 2.794 110 T HA 0.534 4.884 4.350 0.001 0.000 0.280 110 T C -0.265 174.454 174.700 0.032 0.000 0.987 110 T CA -0.378 61.752 62.100 0.050 0.000 0.993 110 T CB 1.646 70.536 68.868 0.036 0.000 0.939 110 T HN 0.332 nan 8.240 nan 0.000 0.449 111 V N 4.315 124.257 119.914 0.046 0.000 2.333 111 V HA 0.669 4.789 4.120 0.001 0.000 0.274 111 V C 0.050 176.159 176.094 0.025 0.000 1.028 111 V CA -0.561 61.757 62.300 0.030 0.000 0.851 111 V CB 0.623 32.471 31.823 0.043 0.000 1.000 111 V HN 1.087 nan 8.190 nan 0.000 0.456 112 S N 3.174 118.882 115.700 0.013 0.000 2.537 112 S HA 0.698 5.168 4.470 0.001 0.000 0.270 112 S C 0.506 175.109 174.600 0.004 0.000 1.142 112 S CA -0.075 58.132 58.200 0.011 0.000 0.870 112 S CB 2.006 65.213 63.200 0.013 0.000 1.112 112 S HN 0.916 nan 8.310 nan 0.000 0.466 113 A N 1.109 123.931 122.820 0.004 0.000 2.121 113 A HA 0.493 4.814 4.320 0.001 0.000 0.218 113 A C 1.357 178.941 177.584 -0.001 0.000 1.154 113 A CA 1.147 53.185 52.037 0.001 0.000 0.679 113 A CB -1.156 17.845 19.000 0.001 0.000 0.795 113 A HN 1.491 nan 8.150 nan 0.000 0.458 114 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