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 1j1o_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 0.000 176.237 176.300 -0.106 0.000 2.045 1 D CA 0.000 53.971 54.000 -0.048 0.000 0.868 1 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 2 V N 0.890 120.662 119.914 -0.237 0.000 2.539 2 V HA 0.489 4.610 4.120 0.001 0.000 0.292 2 V C -0.170 175.793 176.094 -0.217 0.000 1.045 2 V CA -0.249 61.863 62.300 -0.314 0.000 0.945 2 V CB 1.392 32.812 31.823 -0.671 0.000 0.993 2 V HN 0.330 nan 8.190 nan 0.000 0.464 3 Q N 3.386 123.119 119.800 -0.110 0.000 2.347 3 Q HA 0.689 5.030 4.340 0.001 0.000 0.271 3 Q C -1.827 174.162 176.000 -0.017 0.000 1.064 3 Q CA -0.793 54.992 55.803 -0.031 0.000 0.800 3 Q CB 2.719 31.447 28.738 -0.016 0.000 1.304 3 Q HN 0.468 nan 8.270 nan 0.000 0.438 4 L N 1.713 122.955 121.223 0.032 0.000 2.354 4 L HA 0.539 4.879 4.340 0.001 0.000 0.269 4 L C -0.915 175.964 176.870 0.014 0.000 1.005 4 L CA -0.248 54.597 54.840 0.008 0.000 0.819 4 L CB 2.159 44.259 42.059 0.069 0.000 1.311 4 L HN 0.588 nan 8.230 nan 0.000 0.423 5 Q N 1.450 121.229 119.800 -0.034 0.000 2.281 5 Q HA 0.459 4.799 4.340 0.001 0.000 0.263 5 Q C -1.523 174.465 176.000 -0.019 0.000 0.989 5 Q CA -0.677 55.124 55.803 -0.003 0.000 0.852 5 Q CB 1.970 30.708 28.738 0.001 0.000 1.337 5 Q HN 0.608 nan 8.270 nan 0.000 0.418 6 E N 1.116 121.335 120.200 0.032 0.000 2.319 6 E HA 0.548 4.898 4.350 0.001 0.000 0.268 6 E C -0.935 175.696 176.600 0.052 0.000 1.050 6 E CA -0.086 56.361 56.400 0.079 0.000 0.878 6 E CB 1.599 31.396 29.700 0.161 0.000 1.066 6 E HN 0.572 nan 8.360 nan 0.000 0.406 7 S N 0.102 115.835 115.700 0.054 0.000 2.550 7 S HA 0.919 5.389 4.470 0.001 0.000 0.270 7 S C -0.167 174.438 174.600 0.008 0.000 1.145 7 S CA -0.397 57.817 58.200 0.024 0.000 0.852 7 S CB 1.930 65.142 63.200 0.019 0.000 1.119 7 S HN 0.943 nan 8.310 nan 0.000 0.465 8 G N 0.887 109.677 108.800 -0.017 0.000 2.359 8 G HA2 0.378 4.339 3.960 0.001 0.000 0.314 8 G HA3 0.378 4.339 3.960 0.001 0.000 0.314 8 G C -3.348 171.517 174.900 -0.058 0.000 1.364 8 G CA -0.505 44.567 45.100 -0.046 0.000 0.978 8 G HN 0.830 nan 8.290 nan 0.000 0.615 9 P HA 0.250 nan 4.420 nan 0.000 0.266 9 P C 0.834 178.090 177.300 -0.074 0.000 1.195 9 P CA 0.546 63.606 63.100 -0.067 0.000 0.768 9 P CB 1.401 33.058 31.700 -0.072 0.000 0.838 10 S N 1.364 117.035 115.700 -0.049 0.000 2.511 10 S HA 0.164 4.635 4.470 0.001 0.000 0.214 10 S C 0.417 174.998 174.600 -0.031 0.000 0.997 10 S CA -0.226 57.951 58.200 -0.039 0.000 0.908 10 S CB -0.107 63.081 63.200 -0.020 0.000 0.803 10 S HN 0.355 nan 8.310 nan 0.000 0.504 11 L N 2.524 123.726 121.223 -0.034 0.000 2.409 11 L HA 0.759 5.099 4.340 0.001 0.000 0.272 11 L C -0.899 175.950 176.870 -0.035 0.000 0.980 11 L CA -0.766 54.059 54.840 -0.025 0.000 0.826 11 L CB 2.073 44.123 42.059 -0.016 0.000 1.268 11 L HN 0.232 nan 8.230 nan 0.000 0.407 12 V N 1.220 121.114 119.914 -0.033 0.000 3.102 12 V HA 0.736 4.857 4.120 0.001 0.000 0.312 12 V C -0.752 175.328 176.094 -0.023 0.000 1.135 12 V CA -0.973 61.304 62.300 -0.039 0.000 1.022 12 V CB 2.087 33.873 31.823 -0.061 0.000 1.056 12 V HN 0.605 nan 8.190 nan 0.000 0.436 13 K N 1.418 121.804 120.400 -0.024 0.000 2.098 13 K HA 0.586 4.907 4.320 0.001 0.000 0.258 13 K C -2.781 173.811 176.600 -0.013 0.000 0.973 13 K CA -2.160 54.118 56.287 -0.015 0.000 0.898 13 K CB 1.533 34.023 32.500 -0.016 0.000 1.057 13 K HN 0.504 nan 8.250 nan 0.000 0.447 14 P HA -0.033 nan 4.420 nan 0.000 0.266 14 P C 0.371 177.667 177.300 -0.008 0.000 1.195 14 P CA 0.654 63.753 63.100 -0.002 0.000 0.768 14 P CB 0.691 32.392 31.700 0.002 0.000 0.838 15 S N 0.003 115.699 115.700 -0.008 0.000 2.261 15 S HA -0.201 4.270 4.470 0.001 0.000 0.247 15 S C 0.533 175.121 174.600 -0.021 0.000 1.195 15 S CA 1.506 59.698 58.200 -0.012 0.000 1.464 15 S CB -1.841 61.353 63.200 -0.011 0.000 1.835 15 S HN 0.786 nan 8.310 nan 0.000 0.598 16 Q N 0.504 120.289 119.800 -0.026 0.000 2.308 16 Q HA 0.626 4.967 4.340 0.001 0.000 0.207 16 Q C -0.318 175.653 176.000 -0.048 0.000 1.035 16 Q CA -0.109 55.672 55.803 -0.037 0.000 1.008 16 Q CB 0.445 29.159 28.738 -0.040 0.000 1.168 16 Q HN 0.281 nan 8.270 nan 0.000 0.565 17 T N 1.631 116.148 114.554 -0.061 0.000 2.749 17 T HA 0.352 4.703 4.350 0.001 0.000 0.287 17 T C -0.592 174.045 174.700 -0.105 0.000 0.970 17 T CA -0.655 61.398 62.100 -0.079 0.000 0.980 17 T CB 0.472 69.293 68.868 -0.079 0.000 0.924 17 T HN 0.490 nan 8.240 nan 0.000 0.456 18 L N 3.496 124.640 121.223 -0.132 0.000 2.290 18 L HA 0.571 4.912 4.340 0.001 0.000 0.284 18 L C -0.388 176.343 176.870 -0.232 0.000 1.078 18 L CA -0.007 54.718 54.840 -0.191 0.000 0.815 18 L CB 0.633 42.549 42.059 -0.238 0.000 1.162 18 L HN 0.541 nan 8.230 nan 0.000 0.435 19 S N 5.559 121.124 115.700 -0.225 0.000 2.532 19 S HA 0.730 5.201 4.470 0.001 0.000 0.299 19 S C -1.016 173.444 174.600 -0.233 0.000 1.105 19 S CA -0.539 57.529 58.200 -0.220 0.000 1.018 19 S CB 1.856 64.964 63.200 -0.154 0.000 1.021 19 S HN 0.418 nan 8.310 nan 0.000 0.483 20 L N 1.991 123.044 121.223 -0.282 0.000 2.333 20 L HA 0.723 5.063 4.340 0.001 0.000 0.263 20 L C -0.065 176.804 176.870 -0.002 0.000 1.014 20 L CA -0.125 54.581 54.840 -0.224 0.000 0.820 20 L CB 2.240 44.023 42.059 -0.460 0.000 1.352 20 L HN 0.643 nan 8.230 nan 0.000 0.421 21 T N 0.307 114.942 114.554 0.135 0.000 2.876 21 T HA 0.430 4.781 4.350 0.001 0.000 0.289 21 T C -1.303 173.452 174.700 0.093 0.000 1.014 21 T CA -0.352 61.865 62.100 0.195 0.000 0.986 21 T CB 1.554 70.549 68.868 0.212 0.000 1.021 21 T HN 0.623 nan 8.240 nan 0.000 0.458 22 c N 3.228 121.709 118.600 -0.199 0.000 2.316 22 c HA 0.678 5.249 4.570 0.001 0.000 0.324 22 c C 0.088 173.925 174.090 -0.422 0.000 1.226 22 c CA -0.436 55.633 56.329 -0.433 0.000 1.450 22 c CB -0.780 41.040 42.510 -1.151 0.000 2.123 22 c HN 0.887 nan 8.230 nan 0.000 0.454 23 S N 4.103 119.661 115.700 -0.237 0.000 2.475 23 S HA 0.534 5.005 4.470 0.001 0.000 0.281 23 S C -0.281 174.202 174.600 -0.194 0.000 1.198 23 S CA -0.447 57.639 58.200 -0.191 0.000 1.063 23 S CB 1.275 64.416 63.200 -0.099 0.000 0.972 23 S HN 0.672 nan 8.310 nan 0.000 0.486 24 V N 3.894 123.673 119.914 -0.225 0.000 2.435 24 V HA 0.519 4.640 4.120 0.001 0.000 0.290 24 V C 0.159 176.178 176.094 -0.126 0.000 1.030 24 V CA -0.424 61.746 62.300 -0.217 0.000 0.881 24 V CB 1.703 33.288 31.823 -0.396 0.000 0.983 24 V HN 0.894 nan 8.190 nan 0.000 0.445 25 T N 2.910 117.412 114.554 -0.086 0.000 2.876 25 T HA 0.682 5.033 4.350 0.001 0.000 0.289 25 T C 0.805 175.473 174.700 -0.054 0.000 1.014 25 T CA 0.421 62.487 62.100 -0.057 0.000 0.986 25 T CB 1.599 70.441 68.868 -0.043 0.000 1.021 25 T HN 1.206 nan 8.240 nan 0.000 0.458 26 G N 2.181 110.958 108.800 -0.037 0.000 2.278 26 G HA2 -0.091 3.869 3.960 0.001 0.000 0.210 26 G HA3 -0.091 3.869 3.960 0.001 0.000 0.210 26 G C -0.279 174.610 174.900 -0.018 0.000 1.000 26 G CA 0.231 45.309 45.100 -0.037 0.000 0.635 26 G HN 0.875 nan 8.290 nan 0.000 0.495 27 D N -0.931 119.469 120.400 0.001 0.000 2.694 27 D HA 0.520 5.161 4.640 0.001 0.000 0.260 27 D C -0.270 176.069 176.300 0.065 0.000 1.250 27 D CA 0.544 54.568 54.000 0.039 0.000 0.763 27 D CB 0.890 41.725 40.800 0.059 0.000 1.311 27 D HN 0.374 nan 8.370 nan 0.000 0.420 28 S N 0.389 116.141 115.700 0.086 0.000 2.564 28 S HA 0.237 4.707 4.470 0.001 0.000 0.278 28 S C 1.905 176.619 174.600 0.191 0.000 1.333 28 S CA -0.346 57.912 58.200 0.097 0.000 1.048 28 S CB 0.161 63.414 63.200 0.089 0.000 0.900 28 S HN 0.416 nan 8.310 nan 0.000 0.505 29 I N 2.630 123.278 120.570 0.130 0.000 2.614 29 I HA -0.026 4.145 4.170 0.001 0.000 0.258 29 I C 2.013 178.402 176.117 0.453 0.000 1.189 29 I CA 1.436 62.875 61.300 0.233 0.000 1.462 29 I CB -1.322 36.595 38.000 -0.138 0.000 1.092 29 I HN 0.732 nan 8.210 nan 0.000 0.442 30 T N -2.312 112.395 114.554 0.255 0.000 3.163 30 T HA 0.083 4.433 4.350 0.001 0.000 0.260 30 T C 1.269 176.105 174.700 0.225 0.000 1.156 30 T CA 0.759 62.996 62.100 0.228 0.000 1.072 30 T CB -0.417 68.540 68.868 0.149 0.000 0.937 30 T HN 0.359 nan 8.240 nan 0.000 0.528 31 S N 1.017 116.861 115.700 0.240 0.000 2.574 31 S HA 0.350 4.821 4.470 0.001 0.000 0.242 31 S C -0.444 174.202 174.600 0.076 0.000 0.982 31 S CA -0.678 57.609 58.200 0.144 0.000 0.977 31 S CB 0.071 63.339 63.200 0.114 0.000 0.814 31 S HN 0.582 nan 8.310 nan 0.000 0.464 32 D N -0.626 119.814 120.400 0.066 0.000 2.738 32 D HA 0.265 4.906 4.640 0.001 0.000 0.308 32 D C -1.904 174.215 176.300 -0.303 0.000 1.311 32 D CA -0.421 53.412 54.000 -0.278 0.000 0.799 32 D CB 0.860 41.245 40.800 -0.691 0.000 1.332 32 D HN -0.088 nan 8.370 nan 0.000 0.441 33 Y N -0.121 119.722 120.300 -0.762 0.000 2.361 33 Y HA 0.538 5.088 4.550 0.001 0.000 0.332 33 Y C -0.249 175.131 175.900 -0.868 0.000 1.101 33 Y CA -0.962 56.804 58.100 -0.557 0.000 1.137 33 Y CB 1.043 39.229 38.460 -0.457 0.000 1.207 33 Y HN 0.174 nan 8.280 nan 0.000 0.463 34 W N 0.945 122.249 121.300 0.007 0.000 2.702 34 W HA 0.689 5.349 4.660 0.001 0.000 0.331 34 W C -0.528 175.920 176.519 -0.119 0.000 1.049 34 W CA -0.464 56.669 57.345 -0.354 0.000 1.230 34 W CB 1.939 30.607 29.460 -1.320 0.000 1.408 34 W HN 0.290 nan 8.180 nan 0.000 0.492 35 S N 0.778 116.570 115.700 0.153 0.000 2.677 35 S HA 0.632 5.102 4.470 0.001 0.000 0.304 35 S C -1.744 172.837 174.600 -0.031 0.000 1.108 35 S CA -0.832 57.490 58.200 0.203 0.000 0.944 35 S CB 1.541 64.821 63.200 0.133 0.000 1.127 35 S HN 0.445 nan 8.310 nan 0.000 0.511 36 W N 0.806 122.214 121.300 0.181 0.000 2.839 36 W HA 0.705 5.366 4.660 0.001 0.000 0.334 36 W C -1.284 175.194 176.519 -0.068 0.000 1.064 36 W CA -0.347 57.078 57.345 0.134 0.000 1.236 36 W CB 1.097 30.701 29.460 0.240 0.000 1.405 36 W HN 0.345 nan 8.180 nan 0.000 0.478 37 I N 3.436 124.133 120.570 0.212 0.000 2.769 37 I HA 0.551 4.722 4.170 0.001 0.000 0.298 37 I C -0.386 175.847 176.117 0.194 0.000 1.128 37 I CA -1.196 60.148 61.300 0.073 0.000 1.031 37 I CB 2.114 40.115 38.000 0.001 0.000 1.235 37 I HN 0.398 nan 8.210 nan 0.000 0.423 38 R N 3.093 123.574 120.500 -0.032 0.000 2.795 38 R HA 0.751 5.092 4.340 0.001 0.000 0.275 38 R C -1.257 174.853 176.300 -0.317 0.000 0.981 38 R CA -1.078 54.838 56.100 -0.306 0.000 0.917 38 R CB 2.160 31.897 30.300 -0.938 0.000 1.202 38 R HN 0.478 nan 8.270 nan 0.000 0.469 39 K N 2.683 122.928 120.400 -0.259 0.000 2.358 39 K HA 0.332 4.652 4.320 0.001 0.000 0.260 39 K C -1.377 175.066 176.600 -0.262 0.000 0.956 39 K CA -0.610 55.587 56.287 -0.150 0.000 0.834 39 K CB 0.892 33.472 32.500 0.134 0.000 1.102 39 K HN 0.402 nan 8.250 nan 0.000 0.431 40 F N 3.612 123.573 119.950 0.017 0.000 2.380 40 F HA 0.399 4.927 4.527 0.002 0.000 0.321 40 F C -1.680 174.134 175.800 0.024 0.000 1.103 40 F CA -2.310 55.696 58.000 0.010 0.000 1.067 40 F CB 0.270 39.277 39.000 0.012 0.000 1.265 40 F HN 0.457 nan 8.300 nan 0.000 0.517 41 P HA 0.211 nan 4.420 nan 0.000 0.267 41 P C 0.202 177.576 177.300 0.123 0.000 1.200 41 P CA 0.756 63.938 63.100 0.137 0.000 0.772 41 P CB 0.480 32.244 31.700 0.107 0.000 0.855 42 G N 1.937 110.787 108.800 0.085 0.000 2.142 42 G HA2 -0.255 3.706 3.960 0.001 0.000 0.225 42 G HA3 -0.255 3.706 3.960 0.001 0.000 0.225 42 G C 0.283 175.226 174.900 0.072 0.000 1.015 42 G CA -0.103 45.038 45.100 0.068 0.000 0.716 42 G HN 0.627 nan 8.290 nan 0.000 0.508 43 N N -1.300 117.445 118.700 0.075 0.000 2.727 43 N HA -0.195 4.545 4.740 0.001 0.000 0.249 43 N C 0.385 175.945 175.510 0.082 0.000 1.048 43 N CA 1.798 54.886 53.050 0.062 0.000 0.714 43 N CB -0.466 38.042 38.487 0.034 0.000 0.959 43 N HN 1.014 nan 8.380 nan 0.000 0.544 44 R N 0.871 121.455 120.500 0.139 0.000 2.215 44 R HA 0.452 4.793 4.340 0.001 0.000 0.336 44 R C -0.250 176.172 176.300 0.202 0.000 0.996 44 R CA -0.435 55.777 56.100 0.187 0.000 0.847 44 R CB 0.572 31.022 30.300 0.249 0.000 1.127 44 R HN 0.119 nan 8.270 nan 0.000 0.465 45 L N 3.321 124.625 121.223 0.135 0.000 2.325 45 L HA 0.448 4.788 4.340 0.001 0.000 0.279 45 L C -0.059 176.902 176.870 0.152 0.000 1.054 45 L CA -0.376 54.521 54.840 0.095 0.000 0.804 45 L CB 1.657 43.755 42.059 0.064 0.000 1.200 45 L HN 0.657 nan 8.230 nan 0.000 0.436 46 E N 1.996 122.265 120.200 0.116 0.000 2.246 46 E HA 0.202 4.552 4.350 0.001 0.000 0.266 46 E C -1.765 174.951 176.600 0.195 0.000 0.880 46 E CA -0.755 55.765 56.400 0.199 0.000 0.762 46 E CB 1.664 31.533 29.700 0.282 0.000 1.180 46 E HN 0.421 nan 8.360 nan 0.000 0.416 47 Y N 5.408 125.807 120.300 0.165 0.000 2.436 47 Y HA 0.127 4.677 4.550 0.001 0.000 0.343 47 Y C 1.026 177.068 175.900 0.237 0.000 1.008 47 Y CA 0.320 58.537 58.100 0.195 0.000 1.241 47 Y CB 0.683 39.246 38.460 0.173 0.000 1.153 47 Y HN 0.717 nan 8.280 nan 0.000 0.521 48 M N 3.315 123.106 119.600 0.318 0.000 2.160 48 M HA 0.186 4.667 4.480 0.001 0.000 0.264 48 M C 0.990 177.600 176.300 0.517 0.000 1.073 48 M CA 1.347 56.869 55.300 0.370 0.000 1.142 48 M CB 0.008 32.797 32.600 0.315 0.000 1.358 48 M HN 0.799 nan 8.290 nan 0.000 0.422 49 G N -0.844 108.346 108.800 0.650 0.000 2.320 49 G HA2 0.373 4.333 3.960 0.001 0.000 0.297 49 G HA3 0.373 4.333 3.960 0.001 0.000 0.297 49 G C -2.242 173.128 174.900 0.784 0.000 1.344 49 G CA -0.835 44.695 45.100 0.716 0.000 0.851 49 G HN 0.350 nan 8.290 nan 0.000 0.567 50 Y N -2.403 118.218 120.300 0.535 0.000 2.609 50 Y HA 0.816 5.367 4.550 0.001 0.000 0.336 50 Y C -1.375 174.687 175.900 0.270 0.000 1.129 50 Y CA -1.618 56.743 58.100 0.435 0.000 1.040 50 Y CB 1.772 40.535 38.460 0.506 0.000 1.310 50 Y HN 1.084 nan 8.280 nan 0.000 0.460 51 V N 3.183 123.301 119.914 0.340 0.000 2.487 51 V HA 0.729 4.850 4.120 0.001 0.000 0.298 51 V C -0.420 175.721 176.094 0.079 0.000 1.028 51 V CA 0.020 62.386 62.300 0.111 0.000 0.860 51 V CB 1.390 33.298 31.823 0.142 0.000 0.991 51 V HN 1.186 nan 8.190 nan 0.000 0.427 52 S N 5.494 121.094 115.700 -0.167 0.000 2.738 52 S HA 0.342 4.813 4.470 0.001 0.000 0.284 52 S C 0.904 175.275 174.600 -0.382 0.000 1.146 52 S CA 0.161 57.975 58.200 -0.642 0.000 0.997 52 S CB 0.736 63.315 63.200 -1.035 0.000 1.081 52 S HN 1.153 nan 8.310 nan 0.000 0.553 53 Y N 0.485 120.518 120.300 -0.444 0.000 2.241 53 Y HA -0.104 4.447 4.550 0.001 0.000 0.286 53 Y C 2.112 177.966 175.900 -0.076 0.000 1.166 53 Y CA 1.484 59.526 58.100 -0.096 0.000 1.203 53 Y CB -1.251 37.231 38.460 0.037 0.000 0.977 53 Y HN 0.658 nan 8.280 nan 0.000 0.529 54 S N -0.816 114.212 115.700 -1.120 0.000 2.562 54 S HA 0.335 4.806 4.470 0.001 0.000 0.221 54 S C 1.805 176.174 174.600 -0.384 0.000 0.975 54 S CA 0.415 58.111 58.200 -0.840 0.000 0.918 54 S CB -0.479 62.223 63.200 -0.829 0.000 0.772 54 S HN 1.200 nan 8.310 nan 0.000 0.531 55 G N 1.206 109.832 108.800 -0.291 0.000 2.195 55 G HA2 -0.262 3.699 3.960 0.001 0.000 0.224 55 G HA3 -0.262 3.699 3.960 0.001 0.000 0.224 55 G C 0.209 174.992 174.900 -0.194 0.000 0.990 55 G CA 0.032 45.031 45.100 -0.167 0.000 0.639 55 G HN 1.373 nan 8.290 nan 0.000 0.514 56 S N 0.713 116.251 115.700 -0.270 0.000 2.562 56 S HA 0.579 5.049 4.470 0.001 0.000 0.281 56 S C 0.345 174.713 174.600 -0.387 0.000 1.333 56 S CA 0.878 58.883 58.200 -0.325 0.000 1.052 56 S CB 1.529 64.532 63.200 -0.327 0.000 0.884 56 S HN 1.624 nan 8.310 nan 0.000 0.506 57 T N -0.352 113.869 114.554 -0.556 0.000 2.924 57 T HA 0.645 4.996 4.350 0.001 0.000 0.291 57 T C -1.421 172.637 174.700 -1.070 0.000 1.045 57 T CA -0.717 60.962 62.100 -0.701 0.000 1.015 57 T CB 0.750 69.152 68.868 -0.777 0.000 1.103 57 T HN 0.626 nan 8.240 nan 0.000 0.496 58 Y N 0.587 120.385 120.300 -0.838 0.000 2.346 58 Y HA 0.561 5.112 4.550 0.001 0.000 0.332 58 Y C -1.232 174.475 175.900 -0.321 0.000 0.985 58 Y CA -1.028 56.711 58.100 -0.601 0.000 1.112 58 Y CB 1.625 39.679 38.460 -0.677 0.000 1.170 58 Y HN 0.634 nan 8.280 nan 0.000 0.447 59 Y N 1.401 121.763 120.300 0.102 0.000 2.429 59 Y HA 0.288 4.838 4.550 0.001 0.000 0.342 59 Y C 0.199 176.201 175.900 0.170 0.000 1.004 59 Y CA -2.071 56.117 58.100 0.147 0.000 1.075 59 Y CB 1.175 39.690 38.460 0.093 0.000 1.214 59 Y HN 0.523 nan 8.280 nan 0.000 0.455 60 N N 3.953 122.879 118.700 0.376 0.000 2.468 60 N HA 0.071 4.812 4.740 0.001 0.000 0.265 60 N C -1.992 173.648 175.510 0.217 0.000 1.199 60 N CA -1.321 51.896 53.050 0.278 0.000 0.928 60 N CB 1.299 39.956 38.487 0.283 0.000 1.059 60 N HN 0.333 nan 8.380 nan 0.000 0.467 61 P HA -0.126 nan 4.420 nan 0.000 0.221 61 P C 1.214 178.583 177.300 0.115 0.000 1.145 61 P CA 1.095 64.275 63.100 0.133 0.000 0.795 61 P CB 0.138 31.904 31.700 0.110 0.000 0.775 62 S N -0.842 114.935 115.700 0.129 0.000 2.442 62 S HA -0.111 4.359 4.470 0.001 0.000 0.236 62 S C 1.640 176.305 174.600 0.109 0.000 1.007 62 S CA 0.974 59.242 58.200 0.114 0.000 0.965 62 S CB -1.464 61.818 63.200 0.137 0.000 0.773 62 S HN 0.158 nan 8.310 nan 0.000 0.504 63 L N 0.322 121.616 121.223 0.120 0.000 2.599 63 L HA 0.196 4.537 4.340 0.001 0.000 0.230 63 L C 0.394 177.298 176.870 0.058 0.000 1.141 63 L CA -0.082 54.814 54.840 0.094 0.000 0.877 63 L CB -0.481 41.631 42.059 0.088 0.000 1.009 63 L HN 0.121 nan 8.230 nan 0.000 0.447 64 K N -0.086 120.352 120.400 0.063 0.000 3.071 64 K HA -0.225 4.096 4.320 0.001 0.000 0.262 64 K C 0.636 177.254 176.600 0.031 0.000 0.977 64 K CA 0.803 57.118 56.287 0.046 0.000 0.721 64 K CB -2.264 30.257 32.500 0.035 0.000 1.293 64 K HN 0.382 nan 8.250 nan 0.000 0.475 65 S N -1.607 114.113 115.700 0.033 0.000 3.641 65 S HA -0.229 4.242 4.470 0.001 0.000 0.346 65 S C 0.926 175.499 174.600 -0.044 0.000 1.074 65 S CA 1.459 59.662 58.200 0.005 0.000 1.026 65 S CB -0.657 62.562 63.200 0.033 0.000 0.908 65 S HN 0.543 nan 8.310 nan 0.000 0.479 66 R N -0.212 120.251 120.500 -0.061 0.000 2.362 66 R HA 0.394 4.735 4.340 0.001 0.000 0.227 66 R C 0.828 177.048 176.300 -0.134 0.000 0.905 66 R CA 0.133 56.191 56.100 -0.070 0.000 1.067 66 R CB 0.495 30.775 30.300 -0.032 0.000 1.078 66 R HN 0.610 nan 8.270 nan 0.000 0.516 67 I N 0.178 120.604 120.570 -0.241 0.000 2.498 67 I HA 0.246 4.417 4.170 0.001 0.000 0.301 67 I C -0.827 174.927 176.117 -0.605 0.000 0.984 67 I CA -0.368 60.703 61.300 -0.382 0.000 1.204 67 I CB 1.769 39.528 38.000 -0.401 0.000 1.362 67 I HN -0.134 nan 8.210 nan 0.000 0.471 68 S N 7.375 122.855 115.700 -0.366 0.000 2.571 68 S HA 0.625 5.096 4.470 0.001 0.000 0.284 68 S C -1.037 173.596 174.600 0.056 0.000 1.128 68 S CA -0.637 57.466 58.200 -0.162 0.000 0.970 68 S CB 1.032 64.205 63.200 -0.045 0.000 1.039 68 S HN 0.507 nan 8.310 nan 0.000 0.485 69 I N 4.480 125.249 120.570 0.331 0.000 2.418 69 I HA 0.436 4.606 4.170 0.001 0.000 0.287 69 I C 0.095 176.450 176.117 0.396 0.000 1.008 69 I CA -0.408 61.164 61.300 0.453 0.000 1.104 69 I CB 2.191 40.579 38.000 0.647 0.000 1.264 69 I HN 0.759 nan 8.210 nan 0.000 0.438 70 T N 2.895 117.694 114.554 0.410 0.000 2.887 70 T HA 0.740 5.090 4.350 0.001 0.000 0.292 70 T C -0.421 174.515 174.700 0.392 0.000 1.087 70 T CA -1.078 61.233 62.100 0.351 0.000 1.009 70 T CB 2.259 71.311 68.868 0.308 0.000 1.203 70 T HN 0.501 nan 8.240 nan 0.000 0.518 71 R N -0.025 120.649 120.500 0.290 0.000 2.837 71 R HA 0.661 5.001 4.340 0.001 0.000 0.271 71 R C -1.601 174.832 176.300 0.222 0.000 0.993 71 R CA -0.929 55.289 56.100 0.197 0.000 0.931 71 R CB 1.646 32.021 30.300 0.125 0.000 1.206 71 R HN 0.732 nan 8.270 nan 0.000 0.474 72 D N 0.647 121.141 120.400 0.157 0.000 2.402 72 D HA 0.140 4.780 4.640 0.001 0.000 0.252 72 D C 0.100 176.446 176.300 0.076 0.000 1.294 72 D CA -0.246 53.858 54.000 0.174 0.000 0.948 72 D CB 1.803 42.787 40.800 0.306 0.000 1.202 72 D HN 0.440 nan 8.370 nan 0.000 0.561 73 T N 1.030 115.624 114.554 0.066 0.000 2.708 73 T HA -0.172 4.179 4.350 0.001 0.000 0.266 73 T C 2.007 176.729 174.700 0.036 0.000 1.037 73 T CA 1.994 64.121 62.100 0.045 0.000 1.146 73 T CB -0.048 68.851 68.868 0.053 0.000 0.865 73 T HN 0.543 nan 8.240 nan 0.000 0.435 74 S N 1.602 117.328 115.700 0.045 0.000 2.400 74 S HA -0.116 4.354 4.470 0.001 0.000 0.232 74 S C 1.743 176.362 174.600 0.032 0.000 1.025 74 S CA 1.067 59.289 58.200 0.037 0.000 0.993 74 S CB -0.339 62.885 63.200 0.040 0.000 0.808 74 S HN 0.481 nan 8.310 nan 0.000 0.478 75 K N 1.007 121.432 120.400 0.041 0.000 2.358 75 K HA 0.231 4.552 4.320 0.001 0.000 0.197 75 K C 0.094 176.687 176.600 -0.011 0.000 1.025 75 K CA -0.117 56.189 56.287 0.031 0.000 1.104 75 K CB -0.128 32.418 32.500 0.077 0.000 0.855 75 K HN 0.446 nan 8.250 nan 0.000 0.531 76 N N 2.871 121.556 118.700 -0.025 0.000 2.688 76 N HA -0.209 4.531 4.740 0.001 0.000 0.258 76 N C -1.167 174.251 175.510 -0.153 0.000 1.016 76 N CA 0.772 53.777 53.050 -0.075 0.000 0.747 76 N CB -0.440 38.011 38.487 -0.060 0.000 0.895 76 N HN 0.486 nan 8.380 nan 0.000 0.543 77 Q N -0.221 119.467 119.800 -0.187 0.000 2.534 77 Q HA 0.531 4.872 4.340 0.001 0.000 0.290 77 Q C -1.405 174.336 176.000 -0.432 0.000 0.991 77 Q CA -1.019 54.589 55.803 -0.324 0.000 0.783 77 Q CB 1.210 29.761 28.738 -0.313 0.000 1.470 77 Q HN 0.231 nan 8.270 nan 0.000 0.406 78 Y N -1.444 118.437 120.300 -0.698 0.000 2.634 78 Y HA 0.813 5.364 4.550 0.001 0.000 0.340 78 Y C -1.665 173.887 175.900 -0.579 0.000 1.058 78 Y CA -1.269 56.463 58.100 -0.612 0.000 1.081 78 Y CB 1.214 39.537 38.460 -0.228 0.000 1.295 78 Y HN 0.662 nan 8.280 nan 0.000 0.487 79 Y N 0.871 121.429 120.300 0.430 0.000 2.605 79 Y HA 0.704 5.255 4.550 0.001 0.000 0.343 79 Y C -1.276 174.776 175.900 0.252 0.000 1.036 79 Y CA -1.396 56.878 58.100 0.289 0.000 1.065 79 Y CB 2.044 40.568 38.460 0.106 0.000 1.288 79 Y HN 0.708 nan 8.280 nan 0.000 0.481 80 L N 2.150 123.318 121.223 -0.092 0.000 2.406 80 L HA 0.631 4.971 4.340 0.001 0.000 0.272 80 L C -1.737 174.934 176.870 -0.331 0.000 0.980 80 L CA -0.399 54.121 54.840 -0.533 0.000 0.831 80 L CB 1.361 42.448 42.059 -1.619 0.000 1.253 80 L HN 0.569 nan 8.230 nan 0.000 0.406 81 D N 4.923 125.199 120.400 -0.207 0.000 2.362 81 D HA 0.530 5.171 4.640 0.001 0.000 0.247 81 D C -1.346 174.846 176.300 -0.180 0.000 1.050 81 D CA -0.055 53.839 54.000 -0.176 0.000 0.839 81 D CB 2.784 43.517 40.800 -0.111 0.000 1.283 81 D HN 0.424 nan 8.370 nan 0.000 0.477 82 L N 3.091 124.215 121.223 -0.164 0.000 2.406 82 L HA 0.324 4.665 4.340 0.001 0.000 0.270 82 L C -0.812 176.006 176.870 -0.088 0.000 0.982 82 L CA -0.531 54.239 54.840 -0.117 0.000 0.843 82 L CB 1.058 43.065 42.059 -0.088 0.000 1.225 82 L HN 0.143 nan 8.230 nan 0.000 0.412 83 N N 2.125 120.782 118.700 -0.073 0.000 2.445 83 N HA 0.233 4.973 4.740 0.001 0.000 0.264 83 N C 0.136 175.626 175.510 -0.033 0.000 1.227 83 N CA -0.017 53.001 53.050 -0.054 0.000 0.963 83 N CB 1.023 39.480 38.487 -0.051 0.000 1.188 83 N HN 0.602 nan 8.380 nan 0.000 0.491 84 S N -1.107 114.576 115.700 -0.028 0.000 3.447 84 S HA -0.127 4.344 4.470 0.001 0.000 0.371 84 S C 0.589 175.186 174.600 -0.005 0.000 0.951 84 S CA 0.327 58.517 58.200 -0.016 0.000 1.269 84 S CB -1.867 61.327 63.200 -0.011 0.000 0.919 84 S HN 0.511 nan 8.310 nan 0.000 0.516 85 V N -0.376 119.535 119.914 -0.007 0.000 3.096 85 V HA 0.773 4.894 4.120 0.001 0.000 0.306 85 V C 0.732 176.838 176.094 0.020 0.000 1.088 85 V CA 0.217 62.525 62.300 0.014 0.000 1.129 85 V CB 1.325 33.152 31.823 0.007 0.000 1.014 85 V HN 0.770 nan 8.190 nan 0.000 0.486 86 T N -1.044 113.533 114.554 0.038 0.000 2.831 86 T HA 0.439 4.789 4.350 0.001 0.000 0.287 86 T C 1.033 175.763 174.700 0.049 0.000 1.070 86 T CA 0.081 62.201 62.100 0.032 0.000 1.010 86 T CB 1.124 70.007 68.868 0.025 0.000 1.264 86 T HN 1.187 nan 8.240 nan 0.000 0.532 87 T N -1.515 113.063 114.554 0.039 0.000 2.977 87 T HA -0.060 4.290 4.350 0.001 0.000 0.271 87 T C 1.311 176.052 174.700 0.068 0.000 1.105 87 T CA 0.971 63.101 62.100 0.050 0.000 1.116 87 T CB -0.506 68.381 68.868 0.032 0.000 0.878 87 T HN 0.608 nan 8.240 nan 0.000 0.509 88 E N 1.340 121.571 120.200 0.052 0.000 2.478 88 E HA -0.041 4.309 4.350 0.001 0.000 0.198 88 E C 1.002 177.696 176.600 0.156 0.000 1.046 88 E CA 0.476 56.898 56.400 0.035 0.000 0.870 88 E CB -0.136 29.551 29.700 -0.022 0.000 0.818 88 E HN 0.650 nan 8.360 nan 0.000 0.527 89 D N 0.110 120.630 120.400 0.201 0.000 2.349 89 D HA 0.006 4.647 4.640 0.001 0.000 0.214 89 D C -0.051 176.448 176.300 0.333 0.000 1.063 89 D CA 0.180 54.367 54.000 0.312 0.000 0.847 89 D CB 0.417 41.350 40.800 0.223 0.000 0.933 89 D HN -0.070 nan 8.370 nan 0.000 0.513 90 T N 1.513 116.223 114.554 0.259 0.000 2.853 90 T HA 0.449 4.799 4.350 0.001 0.000 0.298 90 T C 0.203 175.046 174.700 0.239 0.000 0.978 90 T CA 0.053 62.285 62.100 0.220 0.000 1.152 90 T CB 1.015 69.973 68.868 0.149 0.000 0.914 90 T HN 0.149 nan 8.240 nan 0.000 0.539 91 A N 3.203 126.129 122.820 0.177 0.000 2.515 91 A HA 0.634 4.955 4.320 0.001 0.000 0.292 91 A C -0.524 177.031 177.584 -0.047 0.000 1.065 91 A CA -0.994 51.009 52.037 -0.057 0.000 0.641 91 A CB 0.821 19.506 19.000 -0.525 0.000 1.306 91 A HN 0.536 nan 8.150 nan 0.000 0.441 92 T N 1.547 115.988 114.554 -0.189 0.000 2.744 92 T HA 0.569 4.920 4.350 0.001 0.000 0.291 92 T C -1.256 173.204 174.700 -0.399 0.000 0.957 92 T CA 0.468 62.446 62.100 -0.203 0.000 1.002 92 T CB -0.189 68.550 68.868 -0.216 0.000 0.919 92 T HN 0.323 nan 8.240 nan 0.000 0.468 93 Y N 2.587 122.706 120.300 -0.303 0.000 2.320 93 Y HA 0.510 5.061 4.550 0.001 0.000 0.334 93 Y C -0.297 175.517 175.900 -0.143 0.000 1.055 93 Y CA -1.032 56.999 58.100 -0.115 0.000 1.143 93 Y CB 0.803 39.257 38.460 -0.011 0.000 1.193 93 Y HN 0.561 nan 8.280 nan 0.000 0.477 94 Y N 1.323 121.859 120.300 0.394 0.000 2.462 94 Y HA 0.583 5.133 4.550 0.001 0.000 0.346 94 Y C -0.075 175.933 175.900 0.181 0.000 0.976 94 Y CA -1.618 56.683 58.100 0.335 0.000 1.044 94 Y CB 1.307 40.019 38.460 0.419 0.000 1.230 94 Y HN 0.699 nan 8.280 nan 0.000 0.455 95 c N 0.633 119.250 118.600 0.029 0.000 2.397 95 c HA 1.051 5.621 4.570 0.001 0.000 0.343 95 c C -0.050 173.896 174.090 -0.241 0.000 1.188 95 c CA -0.756 55.265 56.329 -0.513 0.000 1.992 95 c CB 0.476 42.315 42.510 -1.119 0.000 2.358 95 c HN 1.124 nan 8.230 nan 0.000 0.518 96 A N 2.022 124.670 122.820 -0.287 0.000 2.597 96 A HA 0.715 5.035 4.320 0.001 0.000 0.292 96 A C -0.740 176.751 177.584 -0.155 0.000 1.057 96 A CA -0.581 51.192 52.037 -0.440 0.000 0.674 96 A CB 0.596 18.666 19.000 -1.550 0.000 1.278 96 A HN 1.229 nan 8.150 nan 0.000 0.416 97 N N -0.188 118.451 118.700 -0.102 0.000 2.467 97 N HA 0.210 4.950 4.740 0.001 0.000 0.262 97 N C 0.694 176.068 175.510 -0.227 0.000 1.234 97 N CA -0.214 52.707 53.050 -0.215 0.000 0.952 97 N CB 0.639 38.965 38.487 -0.269 0.000 1.158 97 N HN 0.812 nan 8.380 nan 0.000 0.463 98 W N 1.658 122.718 121.300 -0.400 0.000 2.325 98 W HA -0.217 4.444 4.660 0.001 0.000 0.299 98 W C 1.107 177.447 176.519 -0.298 0.000 1.215 98 W CA 1.505 58.658 57.345 -0.320 0.000 1.244 98 W CB -0.159 29.079 29.460 -0.371 0.000 1.140 98 W HN 0.632 nan 8.180 nan 0.000 0.523 99 D N -0.769 119.539 120.400 -0.154 0.000 2.218 99 D HA -0.047 4.594 4.640 0.001 0.000 0.204 99 D C 2.079 178.194 176.300 -0.307 0.000 0.976 99 D CA 2.066 55.899 54.000 -0.278 0.000 0.853 99 D CB -0.668 40.021 40.800 -0.186 0.000 0.939 99 D HN 0.375 nan 8.370 nan 0.000 0.481 100 G N 0.882 109.515 108.800 -0.279 0.000 2.175 100 G HA2 -0.240 3.720 3.960 0.001 0.000 0.244 100 G HA3 -0.240 3.720 3.960 0.001 0.000 0.244 100 G C 0.712 175.627 174.900 0.025 0.000 0.982 100 G CA 0.416 45.446 45.100 -0.116 0.000 0.641 100 G HN 0.225 nan 8.290 nan 0.000 0.527 101 D N -0.748 119.506 120.400 -0.244 0.000 2.194 101 D HA 0.097 4.738 4.640 0.001 0.000 0.204 101 D C 0.240 176.357 176.300 -0.305 0.000 0.964 101 D CA 1.027 54.796 54.000 -0.386 0.000 0.846 101 D CB 0.125 40.434 40.800 -0.819 0.000 0.962 101 D HN 0.484 nan 8.370 nan 0.000 0.490 102 Y N -0.824 119.535 120.300 0.097 0.000 2.341 102 Y HA 0.385 4.936 4.550 0.001 0.000 0.338 102 Y C -0.499 175.445 175.900 0.074 0.000 0.965 102 Y CA -1.197 56.992 58.100 0.149 0.000 1.108 102 Y CB 0.768 39.305 38.460 0.128 0.000 1.180 102 Y HN -0.219 nan 8.280 nan 0.000 0.458 103 W N 0.709 122.132 121.300 0.204 0.000 2.864 103 W HA 0.726 5.387 4.660 0.001 0.000 0.343 103 W C 0.375 176.978 176.519 0.140 0.000 1.109 103 W CA -1.208 56.220 57.345 0.139 0.000 1.192 103 W CB 1.682 31.178 29.460 0.061 0.000 1.426 103 W HN 0.718 nan 8.180 nan 0.000 0.529 104 G N 0.157 109.181 108.800 0.374 0.000 2.563 104 G HA2 0.297 4.258 3.960 0.001 0.000 0.283 104 G HA3 0.297 4.258 3.960 0.001 0.000 0.283 104 G C 0.427 175.520 174.900 0.322 0.000 1.309 104 G CA -0.458 44.794 45.100 0.253 0.000 1.022 104 G HN 0.619 nan 8.290 nan 0.000 0.501 105 Q N -1.136 118.796 119.800 0.220 0.000 2.432 105 Q HA 0.347 4.687 4.340 0.001 0.000 0.205 105 Q C 0.978 177.114 176.000 0.227 0.000 0.945 105 Q CA 0.433 56.360 55.803 0.206 0.000 0.924 105 Q CB 0.029 28.839 28.738 0.119 0.000 1.016 105 Q HN 1.401 nan 8.270 nan 0.000 0.503 106 G N 0.182 109.086 108.800 0.174 0.000 2.721 106 G HA2 -0.136 3.825 3.960 0.001 0.000 0.686 106 G HA3 -0.136 3.825 3.960 0.001 0.000 0.686 106 G C -0.860 173.959 174.900 -0.135 0.000 1.236 106 G CA -0.189 44.791 45.100 -0.200 0.000 0.786 106 G HN 0.262 nan 8.290 nan 0.000 0.616 107 T N 0.787 115.242 114.554 -0.165 0.000 3.071 107 T HA 0.536 4.886 4.350 0.001 0.000 0.311 107 T C -0.385 174.302 174.700 -0.022 0.000 1.042 107 T CA -0.335 61.735 62.100 -0.050 0.000 1.028 107 T CB 1.139 70.009 68.868 0.003 0.000 1.068 107 T HN 1.658 nan 8.240 nan 0.000 0.451 108 L N 6.468 127.683 121.223 -0.012 0.000 2.360 108 L HA 0.700 5.041 4.340 0.001 0.000 0.276 108 L C -0.963 175.933 176.870 0.044 0.000 1.121 108 L CA 0.228 55.084 54.840 0.027 0.000 0.845 108 L CB 0.724 42.792 42.059 0.016 0.000 1.143 108 L HN 0.467 nan 8.230 nan 0.000 0.452 109 V N 4.492 124.467 119.914 0.102 0.000 2.444 109 V HA 0.465 4.586 4.120 0.001 0.000 0.294 109 V C -0.039 176.103 176.094 0.079 0.000 1.022 109 V CA -0.518 61.804 62.300 0.036 0.000 0.850 109 V CB 1.728 33.488 31.823 -0.105 0.000 0.992 109 V HN 0.855 nan 8.190 nan 0.000 0.426 110 T N 4.394 118.971 114.554 0.039 0.000 2.794 110 T HA 0.526 4.877 4.350 0.001 0.000 0.280 110 T C -0.256 174.464 174.700 0.032 0.000 0.987 110 T CA -0.368 61.762 62.100 0.049 0.000 0.993 110 T CB 1.621 70.510 68.868 0.035 0.000 0.939 110 T HN 0.338 nan 8.240 nan 0.000 0.449 111 V N 4.352 124.294 119.914 0.047 0.000 2.350 111 V HA 0.654 4.775 4.120 0.001 0.000 0.276 111 V C 0.118 176.227 176.094 0.026 0.000 1.028 111 V CA -0.576 61.742 62.300 0.030 0.000 0.860 111 V CB 0.684 32.533 31.823 0.044 0.000 0.990 111 V HN 1.076 nan 8.190 nan 0.000 0.453 112 S N 3.218 118.926 115.700 0.014 0.000 2.541 112 S HA 0.710 5.180 4.470 0.001 0.000 0.271 112 S C 0.564 175.167 174.600 0.005 0.000 1.133 112 S CA -0.083 58.124 58.200 0.012 0.000 0.876 112 S CB 2.068 65.275 63.200 0.012 0.000 1.105 112 S HN 0.921 nan 8.310 nan 0.000 0.470 113 A N 1.024 123.847 122.820 0.005 0.000 2.125 113 A HA 0.524 4.844 4.320 0.001 0.000 0.219 113 A C 1.177 178.761 177.584 -0.001 0.000 1.156 113 A CA 1.270 53.307 52.037 0.001 0.000 0.671 113 A CB -0.927 18.074 19.000 0.002 0.000 0.794 113 A HN 1.495 nan 8.150 nan 0.000 0.459 114 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 19.001 19.000 0.001 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486