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 1ua6_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPS LVKPSQTLSL TcSVTGDSIT SDYWSWIRKF PGNRLEYMGY DATA SEQUENCE VSSFGSTFYN 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 0.000 176.251 176.300 -0.082 0.000 2.045 1 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 V N 1.075 120.871 119.914 -0.198 0.000 2.546 2 V HA 0.456 4.577 4.120 0.001 0.000 0.284 2 V C -0.216 175.745 176.094 -0.221 0.000 1.050 2 V CA -0.032 62.070 62.300 -0.330 0.000 0.981 2 V CB 1.073 32.406 31.823 -0.816 0.000 0.990 2 V HN 0.380 nan 8.190 nan 0.000 0.474 3 Q N 4.280 124.005 119.800 -0.125 0.000 2.331 3 Q HA 0.705 5.045 4.340 0.001 0.000 0.272 3 Q C -1.442 174.537 176.000 -0.035 0.000 1.062 3 Q CA -0.492 55.291 55.803 -0.033 0.000 0.806 3 Q CB 2.784 31.514 28.738 -0.013 0.000 1.312 3 Q HN 0.586 nan 8.270 nan 0.000 0.431 4 L N 1.516 122.752 121.223 0.021 0.000 2.333 4 L HA 0.746 5.087 4.340 0.001 0.000 0.269 4 L C -0.737 176.131 176.870 -0.002 0.000 1.010 4 L CA -1.105 53.724 54.840 -0.018 0.000 0.818 4 L CB 1.976 44.054 42.059 0.031 0.000 1.306 4 L HN 0.586 nan 8.230 nan 0.000 0.430 5 Q N 1.543 121.310 119.800 -0.055 0.000 2.280 5 Q HA 0.335 4.675 4.340 0.001 0.000 0.259 5 Q C -1.560 174.418 176.000 -0.036 0.000 0.964 5 Q CA -0.461 55.331 55.803 -0.019 0.000 0.844 5 Q CB 1.998 30.727 28.738 -0.015 0.000 1.334 5 Q HN 0.535 nan 8.270 nan 0.000 0.423 6 E N 1.022 121.233 120.200 0.018 0.000 2.319 6 E HA 0.743 5.093 4.350 0.001 0.000 0.268 6 E C -0.770 175.856 176.600 0.043 0.000 1.050 6 E CA -0.192 56.244 56.400 0.060 0.000 0.878 6 E CB 1.399 31.186 29.700 0.146 0.000 1.066 6 E HN 0.614 nan 8.360 nan 0.000 0.406 7 S N 0.013 115.742 115.700 0.049 0.000 2.570 7 S HA 0.918 5.388 4.470 0.001 0.000 0.270 7 S C -0.190 174.415 174.600 0.009 0.000 1.149 7 S CA -0.419 57.794 58.200 0.021 0.000 0.837 7 S CB 1.926 65.135 63.200 0.016 0.000 1.124 7 S HN 0.958 nan 8.310 nan 0.000 0.465 8 G N 0.636 109.426 108.800 -0.016 0.000 2.347 8 G HA2 0.403 4.363 3.960 0.001 0.000 0.321 8 G HA3 0.403 4.363 3.960 0.001 0.000 0.321 8 G C -3.485 171.380 174.900 -0.058 0.000 1.412 8 G CA -0.871 44.202 45.100 -0.045 0.000 0.990 8 G HN 0.781 nan 8.290 nan 0.000 0.637 9 P HA 0.247 nan 4.420 nan 0.000 0.265 9 P C 0.941 178.197 177.300 -0.074 0.000 1.187 9 P CA 0.481 63.541 63.100 -0.067 0.000 0.766 9 P CB 0.926 32.581 31.700 -0.075 0.000 0.820 10 S N 1.366 117.037 115.700 -0.049 0.000 2.511 10 S HA 0.199 4.669 4.470 0.001 0.000 0.214 10 S C 0.221 174.802 174.600 -0.031 0.000 0.997 10 S CA -0.136 58.041 58.200 -0.039 0.000 0.908 10 S CB -0.068 63.120 63.200 -0.020 0.000 0.803 10 S HN 0.303 nan 8.310 nan 0.000 0.504 11 L N 2.531 123.733 121.223 -0.034 0.000 2.409 11 L HA 0.784 5.124 4.340 0.001 0.000 0.272 11 L C -0.916 175.932 176.870 -0.035 0.000 0.980 11 L CA -0.839 53.986 54.840 -0.025 0.000 0.826 11 L CB 2.074 44.123 42.059 -0.016 0.000 1.268 11 L HN 0.219 nan 8.230 nan 0.000 0.407 12 V N 1.255 121.149 119.914 -0.033 0.000 3.130 12 V HA 0.728 4.849 4.120 0.001 0.000 0.310 12 V C -0.690 175.390 176.094 -0.024 0.000 1.158 12 V CA -0.992 61.285 62.300 -0.039 0.000 1.029 12 V CB 2.022 33.809 31.823 -0.060 0.000 1.057 12 V HN 0.639 nan 8.190 nan 0.000 0.436 13 K N 1.370 121.755 120.400 -0.025 0.000 2.098 13 K HA 0.574 4.894 4.320 0.001 0.000 0.261 13 K C -2.751 173.841 176.600 -0.013 0.000 0.987 13 K CA -2.044 54.234 56.287 -0.016 0.000 0.916 13 K CB 1.446 33.936 32.500 -0.018 0.000 1.039 13 K HN 0.499 nan 8.250 nan 0.000 0.455 14 P HA 0.003 nan 4.420 nan 0.000 0.269 14 P C 0.352 177.647 177.300 -0.008 0.000 1.209 14 P CA 0.486 63.584 63.100 -0.002 0.000 0.776 14 P CB 0.790 32.492 31.700 0.002 0.000 0.876 15 S N -0.273 115.422 115.700 -0.009 0.000 2.261 15 S HA -0.195 4.275 4.470 0.001 0.000 0.247 15 S C 0.547 175.134 174.600 -0.022 0.000 1.195 15 S CA 1.556 59.748 58.200 -0.013 0.000 1.464 15 S CB -1.841 61.352 63.200 -0.012 0.000 1.835 15 S HN 0.782 nan 8.310 nan 0.000 0.598 16 Q N 0.453 120.237 119.800 -0.027 0.000 2.189 16 Q HA 0.657 4.997 4.340 0.001 0.000 0.193 16 Q C -0.238 175.733 176.000 -0.049 0.000 1.034 16 Q CA -0.213 55.568 55.803 -0.038 0.000 1.062 16 Q CB 0.367 29.080 28.738 -0.042 0.000 1.118 16 Q HN 0.260 nan 8.270 nan 0.000 0.569 17 T N 1.391 115.907 114.554 -0.063 0.000 2.767 17 T HA 0.381 4.731 4.350 0.001 0.000 0.284 17 T C -0.725 173.911 174.700 -0.107 0.000 0.973 17 T CA -0.679 61.372 62.100 -0.081 0.000 0.996 17 T CB 0.514 69.333 68.868 -0.082 0.000 0.927 17 T HN 0.477 nan 8.240 nan 0.000 0.456 18 L N 3.324 124.466 121.223 -0.136 0.000 2.275 18 L HA 0.605 4.945 4.340 0.001 0.000 0.288 18 L C -0.434 176.294 176.870 -0.237 0.000 1.046 18 L CA -0.102 54.621 54.840 -0.194 0.000 0.805 18 L CB 0.752 42.667 42.059 -0.239 0.000 1.193 18 L HN 0.552 nan 8.230 nan 0.000 0.426 19 S N 5.886 121.450 115.700 -0.226 0.000 2.521 19 S HA 0.710 5.181 4.470 0.001 0.000 0.295 19 S C -0.708 173.752 174.600 -0.233 0.000 1.098 19 S CA -0.563 57.503 58.200 -0.223 0.000 0.999 19 S CB 1.802 64.907 63.200 -0.159 0.000 1.034 19 S HN 0.527 nan 8.310 nan 0.000 0.483 20 L N 1.723 122.784 121.223 -0.271 0.000 2.371 20 L HA 0.673 5.013 4.340 0.001 0.000 0.262 20 L C -0.501 176.392 176.870 0.038 0.000 1.006 20 L CA -0.654 54.068 54.840 -0.196 0.000 0.818 20 L CB 2.640 44.468 42.059 -0.385 0.000 1.354 20 L HN 0.516 nan 8.230 nan 0.000 0.415 21 T N 0.212 114.869 114.554 0.171 0.000 2.841 21 T HA 0.314 4.665 4.350 0.001 0.000 0.283 21 T C -1.209 173.552 174.700 0.101 0.000 1.000 21 T CA -0.343 61.903 62.100 0.242 0.000 0.977 21 T CB 1.724 70.736 68.868 0.240 0.000 0.979 21 T HN 0.576 nan 8.240 nan 0.000 0.446 22 c N 3.318 121.790 118.600 -0.213 0.000 2.301 22 c HA 0.704 5.274 4.570 0.001 0.000 0.323 22 c C 0.129 173.935 174.090 -0.474 0.000 1.265 22 c CA -0.383 55.650 56.329 -0.493 0.000 1.503 22 c CB -0.600 41.149 42.510 -1.268 0.000 2.195 22 c HN 0.891 nan 8.230 nan 0.000 0.477 23 S N 4.046 119.577 115.700 -0.281 0.000 2.480 23 S HA 0.577 5.048 4.470 0.001 0.000 0.286 23 S C -0.423 174.034 174.600 -0.239 0.000 1.180 23 S CA -0.471 57.593 58.200 -0.227 0.000 1.075 23 S CB 1.377 64.504 63.200 -0.122 0.000 0.996 23 S HN 0.669 nan 8.310 nan 0.000 0.487 24 V N 3.786 123.539 119.914 -0.269 0.000 2.398 24 V HA 0.514 4.635 4.120 0.001 0.000 0.286 24 V C 0.142 176.139 176.094 -0.161 0.000 1.026 24 V CA -0.464 61.677 62.300 -0.265 0.000 0.868 24 V CB 1.634 33.191 31.823 -0.444 0.000 0.982 24 V HN 0.886 nan 8.190 nan 0.000 0.443 25 T N 2.916 117.398 114.554 -0.119 0.000 2.863 25 T HA 0.690 5.040 4.350 0.001 0.000 0.285 25 T C 0.872 175.524 174.700 -0.079 0.000 1.009 25 T CA 0.446 62.498 62.100 -0.081 0.000 0.989 25 T CB 1.608 70.441 68.868 -0.059 0.000 1.004 25 T HN 1.218 nan 8.240 nan 0.000 0.455 26 G N 1.943 110.707 108.800 -0.059 0.000 2.259 26 G HA2 -0.095 3.866 3.960 0.001 0.000 0.217 26 G HA3 -0.095 3.866 3.960 0.001 0.000 0.217 26 G C -0.254 174.621 174.900 -0.042 0.000 1.001 26 G CA 0.255 45.321 45.100 -0.057 0.000 0.627 26 G HN 0.875 nan 8.290 nan 0.000 0.501 27 D N -0.992 119.390 120.400 -0.030 0.000 2.755 27 D HA 0.502 5.143 4.640 0.001 0.000 0.277 27 D C -0.289 176.025 176.300 0.024 0.000 1.261 27 D CA 0.561 54.563 54.000 0.004 0.000 0.759 27 D CB 0.760 41.571 40.800 0.019 0.000 1.279 27 D HN 0.418 nan 8.370 nan 0.000 0.420 28 S N 0.347 116.072 115.700 0.041 0.000 2.564 28 S HA 0.240 4.711 4.470 0.001 0.000 0.278 28 S C 1.965 176.642 174.600 0.129 0.000 1.333 28 S CA -0.246 57.982 58.200 0.047 0.000 1.048 28 S CB 0.122 63.343 63.200 0.035 0.000 0.900 28 S HN 0.418 nan 8.310 nan 0.000 0.505 29 I N 2.840 123.467 120.570 0.094 0.000 2.493 29 I HA -0.048 4.123 4.170 0.001 0.000 0.254 29 I C 2.090 178.424 176.117 0.363 0.000 1.160 29 I CA 1.634 63.077 61.300 0.239 0.000 1.445 29 I CB -1.374 36.572 38.000 -0.090 0.000 1.086 29 I HN 0.753 nan 8.210 nan 0.000 0.433 30 T N -2.120 112.517 114.554 0.139 0.000 3.098 30 T HA 0.011 4.362 4.350 0.001 0.000 0.266 30 T C 1.495 176.202 174.700 0.012 0.000 1.145 30 T CA 1.116 63.244 62.100 0.046 0.000 1.092 30 T CB -0.538 68.324 68.868 -0.010 0.000 0.908 30 T HN 0.372 nan 8.240 nan 0.000 0.526 31 S N 1.066 116.813 115.700 0.079 0.000 2.614 31 S HA 0.287 4.758 4.470 0.001 0.000 0.230 31 S C -0.241 174.337 174.600 -0.037 0.000 0.952 31 S CA -0.530 57.681 58.200 0.018 0.000 0.949 31 S CB -0.095 63.128 63.200 0.038 0.000 0.786 31 S HN 0.601 nan 8.310 nan 0.000 0.478 32 D N -0.911 119.441 120.400 -0.079 0.000 2.692 32 D HA 0.273 4.913 4.640 0.001 0.000 0.290 32 D C -1.878 174.160 176.300 -0.437 0.000 1.281 32 D CA -0.479 53.294 54.000 -0.378 0.000 0.804 32 D CB 0.846 41.188 40.800 -0.763 0.000 1.331 32 D HN -0.109 nan 8.370 nan 0.000 0.432 33 Y N 0.046 119.857 120.300 -0.816 0.000 2.342 33 Y HA 0.506 5.056 4.550 0.001 0.000 0.334 33 Y C -0.227 175.173 175.900 -0.833 0.000 1.067 33 Y CA -0.847 56.898 58.100 -0.591 0.000 1.128 33 Y CB 0.978 39.134 38.460 -0.508 0.000 1.200 33 Y HN 0.158 nan 8.280 nan 0.000 0.464 34 W N 1.179 122.444 121.300 -0.059 0.000 2.632 34 W HA 0.691 5.351 4.660 0.001 0.000 0.328 34 W C -0.459 175.944 176.519 -0.194 0.000 1.044 34 W CA -0.470 56.633 57.345 -0.403 0.000 1.225 34 W CB 1.891 30.537 29.460 -1.358 0.000 1.396 34 W HN 0.302 nan 8.180 nan 0.000 0.499 35 S N 0.705 116.456 115.700 0.085 0.000 2.677 35 S HA 0.629 5.099 4.470 0.001 0.000 0.304 35 S C -1.762 172.797 174.600 -0.068 0.000 1.108 35 S CA -0.838 57.422 58.200 0.100 0.000 0.944 35 S CB 1.513 64.709 63.200 -0.007 0.000 1.127 35 S HN 0.450 nan 8.310 nan 0.000 0.511 36 W N 0.807 122.143 121.300 0.059 0.000 2.839 36 W HA 0.700 5.360 4.660 0.001 0.000 0.334 36 W C -1.289 175.162 176.519 -0.114 0.000 1.064 36 W CA -0.366 57.025 57.345 0.078 0.000 1.236 36 W CB 1.068 30.646 29.460 0.197 0.000 1.405 36 W HN 0.347 nan 8.180 nan 0.000 0.478 37 I N 3.383 124.101 120.570 0.246 0.000 2.730 37 I HA 0.572 4.742 4.170 0.001 0.000 0.298 37 I C -0.370 175.890 176.117 0.239 0.000 1.089 37 I CA -1.196 60.193 61.300 0.147 0.000 1.041 37 I CB 2.125 40.228 38.000 0.172 0.000 1.235 37 I HN 0.400 nan 8.210 nan 0.000 0.423 38 R N 2.945 123.451 120.500 0.010 0.000 2.795 38 R HA 0.754 5.094 4.340 0.001 0.000 0.275 38 R C -1.287 174.842 176.300 -0.286 0.000 0.981 38 R CA -1.085 54.844 56.100 -0.285 0.000 0.917 38 R CB 2.131 31.871 30.300 -0.932 0.000 1.202 38 R HN 0.495 nan 8.270 nan 0.000 0.469 39 K N 2.739 122.990 120.400 -0.249 0.000 2.358 39 K HA 0.326 4.647 4.320 0.001 0.000 0.260 39 K C -1.387 175.062 176.600 -0.252 0.000 0.956 39 K CA -0.614 55.591 56.287 -0.137 0.000 0.834 39 K CB 0.893 33.482 32.500 0.149 0.000 1.102 39 K HN 0.410 nan 8.250 nan 0.000 0.431 40 F N 3.587 123.548 119.950 0.020 0.000 2.368 40 F HA 0.393 4.920 4.527 0.002 0.000 0.315 40 F C -1.667 174.149 175.800 0.026 0.000 1.145 40 F CA -2.274 55.734 58.000 0.012 0.000 1.095 40 F CB 0.189 39.198 39.000 0.015 0.000 1.286 40 F HN 0.467 nan 8.300 nan 0.000 0.530 41 P HA 0.208 nan 4.420 nan 0.000 0.269 41 P C 0.226 177.601 177.300 0.124 0.000 1.209 41 P CA 0.737 63.920 63.100 0.138 0.000 0.776 41 P CB 0.491 32.257 31.700 0.109 0.000 0.876 42 G N 1.901 110.753 108.800 0.086 0.000 2.132 42 G HA2 -0.268 3.692 3.960 0.001 0.000 0.228 42 G HA3 -0.268 3.692 3.960 0.001 0.000 0.228 42 G C 0.373 175.318 174.900 0.074 0.000 1.000 42 G CA -0.023 45.118 45.100 0.069 0.000 0.693 42 G HN 0.634 nan 8.290 nan 0.000 0.515 43 N N -1.360 117.388 118.700 0.080 0.000 2.735 43 N HA -0.187 4.553 4.740 0.001 0.000 0.248 43 N C 0.408 175.972 175.510 0.090 0.000 1.083 43 N CA 1.756 54.847 53.050 0.069 0.000 0.703 43 N CB -0.474 38.036 38.487 0.039 0.000 1.005 43 N HN 1.007 nan 8.380 nan 0.000 0.550 44 R N 0.937 121.528 120.500 0.150 0.000 2.207 44 R HA 0.459 4.800 4.340 0.001 0.000 0.334 44 R C -0.237 176.199 176.300 0.226 0.000 1.013 44 R CA -0.372 55.847 56.100 0.200 0.000 0.858 44 R CB 0.579 31.033 30.300 0.257 0.000 1.094 44 R HN 0.115 nan 8.270 nan 0.000 0.457 45 L N 3.470 124.789 121.223 0.159 0.000 2.309 45 L HA 0.453 4.793 4.340 0.001 0.000 0.282 45 L C -0.129 176.850 176.870 0.183 0.000 1.036 45 L CA -0.445 54.470 54.840 0.126 0.000 0.806 45 L CB 1.746 43.859 42.059 0.091 0.000 1.220 45 L HN 0.667 nan 8.230 nan 0.000 0.429 46 E N 2.066 122.360 120.200 0.157 0.000 2.246 46 E HA 0.213 4.564 4.350 0.001 0.000 0.266 46 E C -1.789 174.950 176.600 0.232 0.000 0.880 46 E CA -0.744 55.794 56.400 0.229 0.000 0.762 46 E CB 1.804 31.687 29.700 0.305 0.000 1.180 46 E HN 0.434 nan 8.360 nan 0.000 0.416 47 Y N 5.406 125.810 120.300 0.173 0.000 2.404 47 Y HA 0.152 4.703 4.550 0.001 0.000 0.344 47 Y C 0.931 176.978 175.900 0.244 0.000 0.995 47 Y CA 0.205 58.425 58.100 0.200 0.000 1.201 47 Y CB 0.729 39.291 38.460 0.171 0.000 1.151 47 Y HN 0.706 nan 8.280 nan 0.000 0.517 48 M N 3.669 123.387 119.600 0.197 0.000 2.248 48 M HA 0.218 4.698 4.480 0.001 0.000 0.265 48 M C 0.933 177.495 176.300 0.437 0.000 1.079 48 M CA 1.232 56.711 55.300 0.297 0.000 1.150 48 M CB 0.070 32.825 32.600 0.257 0.000 1.366 48 M HN 0.807 nan 8.290 nan 0.000 0.433 49 G N -0.618 108.464 108.800 0.470 0.000 2.321 49 G HA2 0.361 4.322 3.960 0.001 0.000 0.298 49 G HA3 0.361 4.322 3.960 0.001 0.000 0.298 49 G C -2.215 173.080 174.900 0.658 0.000 1.385 49 G CA -0.892 44.586 45.100 0.629 0.000 0.856 49 G HN 0.325 nan 8.290 nan 0.000 0.584 50 Y N -2.302 118.305 120.300 0.512 0.000 2.625 50 Y HA 0.847 5.397 4.550 0.001 0.000 0.338 50 Y C -1.308 174.783 175.900 0.318 0.000 1.123 50 Y CA -1.683 56.668 58.100 0.419 0.000 1.046 50 Y CB 1.824 40.588 38.460 0.507 0.000 1.299 50 Y HN 1.101 nan 8.280 nan 0.000 0.464 51 V N 2.788 122.897 119.914 0.325 0.000 2.588 51 V HA 0.670 4.791 4.120 0.001 0.000 0.304 51 V C -0.329 175.792 176.094 0.045 0.000 1.042 51 V CA -0.067 62.299 62.300 0.110 0.000 0.877 51 V CB 1.623 33.518 31.823 0.119 0.000 0.996 51 V HN 1.248 nan 8.190 nan 0.000 0.425 52 S N 4.099 119.704 115.700 -0.158 0.000 2.655 52 S HA 0.209 4.680 4.470 0.001 0.000 0.265 52 S C 1.446 175.822 174.600 -0.373 0.000 1.240 52 S CA 0.456 58.259 58.200 -0.663 0.000 0.986 52 S CB 1.341 64.100 63.200 -0.735 0.000 0.985 52 S HN 1.158 nan 8.310 nan 0.000 0.562 53 S N -0.421 114.998 115.700 -0.469 0.000 2.447 53 S HA -0.002 4.469 4.470 0.001 0.000 0.233 53 S C 0.665 174.946 174.600 -0.531 0.000 1.006 53 S CA 0.685 58.630 58.200 -0.424 0.000 0.957 53 S CB -0.847 62.028 63.200 -0.543 0.000 0.773 53 S HN 0.645 nan 8.310 nan 0.000 0.507 54 F N 0.798 120.686 119.950 -0.104 0.000 2.660 54 F HA 0.413 4.940 4.527 0.001 0.000 0.302 54 F C 1.859 177.619 175.800 -0.067 0.000 1.103 54 F CA 0.140 58.102 58.000 -0.063 0.000 1.340 54 F CB 0.014 38.977 39.000 -0.061 0.000 1.048 54 F HN 0.289 nan 8.300 nan 0.000 0.551 55 G N -0.188 108.624 108.800 0.021 0.000 2.176 55 G HA2 -0.284 3.677 3.960 0.001 0.000 0.253 55 G HA3 -0.284 3.677 3.960 0.001 0.000 0.253 55 G C 0.349 175.218 174.900 -0.051 0.000 0.979 55 G CA 0.114 45.216 45.100 0.004 0.000 0.641 55 G HN 0.246 nan 8.290 nan 0.000 0.530 56 S N 1.490 117.146 115.700 -0.072 0.000 2.531 56 S HA 0.538 5.008 4.470 0.001 0.000 0.279 56 S C 0.662 175.035 174.600 -0.379 0.000 1.305 56 S CA 0.624 58.690 58.200 -0.223 0.000 1.058 56 S CB 1.198 64.316 63.200 -0.137 0.000 0.899 56 S HN 1.125 nan 8.310 nan 0.000 0.493 57 T N 0.544 114.708 114.554 -0.649 0.000 2.888 57 T HA 0.762 5.113 4.350 0.001 0.000 0.284 57 T C -0.852 173.048 174.700 -1.334 0.000 1.017 57 T CA -0.701 60.931 62.100 -0.780 0.000 1.022 57 T CB 0.533 68.981 68.868 -0.699 0.000 1.013 57 T HN 0.286 nan 8.240 nan 0.000 0.465 58 F N 1.481 120.930 119.950 -0.835 0.000 2.536 58 F HA 0.547 5.075 4.527 0.001 0.000 0.322 58 F C -1.127 174.458 175.800 -0.357 0.000 1.144 58 F CA -1.087 56.555 58.000 -0.597 0.000 0.924 58 F CB 1.610 40.234 39.000 -0.627 0.000 1.181 58 F HN 0.531 nan 8.300 nan 0.000 0.438 59 Y N 1.165 121.556 120.300 0.152 0.000 2.429 59 Y HA 0.330 4.881 4.550 0.001 0.000 0.342 59 Y C 0.210 176.230 175.900 0.200 0.000 1.004 59 Y CA -1.875 56.332 58.100 0.179 0.000 1.075 59 Y CB 1.097 39.621 38.460 0.108 0.000 1.214 59 Y HN 0.460 nan 8.280 nan 0.000 0.455 60 N N 3.906 122.848 118.700 0.403 0.000 2.452 60 N HA 0.100 4.840 4.740 0.001 0.000 0.266 60 N C -2.000 173.650 175.510 0.233 0.000 1.175 60 N CA -1.552 51.680 53.050 0.303 0.000 0.945 60 N CB 1.298 39.970 38.487 0.308 0.000 1.063 60 N HN 0.334 nan 8.380 nan 0.000 0.472 61 P HA -0.158 nan 4.420 nan 0.000 0.218 61 P C 1.258 178.631 177.300 0.122 0.000 1.146 61 P CA 1.240 64.425 63.100 0.142 0.000 0.813 61 P CB 0.135 31.907 31.700 0.119 0.000 0.778 62 S N -0.779 115.002 115.700 0.135 0.000 2.419 62 S HA -0.137 4.333 4.470 0.001 0.000 0.235 62 S C 1.690 176.358 174.600 0.112 0.000 1.019 62 S CA 1.064 59.334 58.200 0.118 0.000 0.982 62 S CB -1.536 61.748 63.200 0.141 0.000 0.789 62 S HN 0.158 nan 8.310 nan 0.000 0.490 63 L N -0.311 120.987 121.223 0.125 0.000 2.599 63 L HA 0.235 4.576 4.340 0.001 0.000 0.230 63 L C 0.678 177.584 176.870 0.059 0.000 1.141 63 L CA 0.037 54.935 54.840 0.098 0.000 0.877 63 L CB -0.528 41.588 42.059 0.095 0.000 1.009 63 L HN 0.161 nan 8.230 nan 0.000 0.447 64 K N 0.242 120.680 120.400 0.064 0.000 3.035 64 K HA -0.222 4.099 4.320 0.001 0.000 0.262 64 K C 0.637 177.252 176.600 0.026 0.000 1.024 64 K CA 0.787 57.101 56.287 0.045 0.000 0.748 64 K CB -1.956 30.564 32.500 0.034 0.000 1.247 64 K HN 0.338 nan 8.250 nan 0.000 0.482 65 S N -2.270 113.445 115.700 0.025 0.000 3.561 65 S HA -0.279 4.191 4.470 0.001 0.000 0.318 65 S C 0.862 175.422 174.600 -0.067 0.000 1.181 65 S CA 1.440 59.632 58.200 -0.013 0.000 0.916 65 S CB -0.824 62.387 63.200 0.019 0.000 0.966 65 S HN 0.566 nan 8.310 nan 0.000 0.550 66 R N -0.060 120.398 120.500 -0.070 0.000 2.317 66 R HA 0.383 4.724 4.340 0.001 0.000 0.208 66 R C 0.895 177.109 176.300 -0.142 0.000 0.914 66 R CA 0.291 56.344 56.100 -0.079 0.000 1.060 66 R CB 0.360 30.638 30.300 -0.037 0.000 1.015 66 R HN 0.638 nan 8.270 nan 0.000 0.498 67 I N 0.100 120.522 120.570 -0.247 0.000 2.498 67 I HA 0.240 4.410 4.170 0.001 0.000 0.301 67 I C -0.835 174.905 176.117 -0.627 0.000 0.984 67 I CA -0.412 60.666 61.300 -0.369 0.000 1.204 67 I CB 1.789 39.592 38.000 -0.329 0.000 1.362 67 I HN -0.134 nan 8.210 nan 0.000 0.471 68 S N 7.395 122.870 115.700 -0.375 0.000 2.575 68 S HA 0.622 5.092 4.470 0.001 0.000 0.278 68 S C -1.047 173.590 174.600 0.061 0.000 1.139 68 S CA -0.650 57.433 58.200 -0.195 0.000 0.954 68 S CB 1.058 64.216 63.200 -0.070 0.000 1.054 68 S HN 0.512 nan 8.310 nan 0.000 0.483 69 I N 4.439 125.213 120.570 0.341 0.000 2.406 69 I HA 0.464 4.635 4.170 0.001 0.000 0.290 69 I C 0.180 176.525 176.117 0.381 0.000 0.999 69 I CA -0.428 61.138 61.300 0.443 0.000 1.124 69 I CB 2.231 40.601 38.000 0.616 0.000 1.289 69 I HN 0.773 nan 8.210 nan 0.000 0.441 70 T N 2.905 117.699 114.554 0.400 0.000 2.864 70 T HA 0.745 5.096 4.350 0.001 0.000 0.289 70 T C -0.436 174.489 174.700 0.375 0.000 1.082 70 T CA -1.120 61.187 62.100 0.344 0.000 1.009 70 T CB 2.235 71.287 68.868 0.307 0.000 1.234 70 T HN 0.518 nan 8.240 nan 0.000 0.526 71 R N -0.191 120.476 120.500 0.279 0.000 2.771 71 R HA 0.639 4.980 4.340 0.001 0.000 0.274 71 R C -1.732 174.687 176.300 0.199 0.000 0.987 71 R CA -0.904 55.300 56.100 0.173 0.000 0.908 71 R CB 1.747 32.108 30.300 0.103 0.000 1.213 71 R HN 0.743 nan 8.270 nan 0.000 0.468 72 D N 1.125 121.602 120.400 0.128 0.000 2.358 72 D HA 0.052 4.692 4.640 0.001 0.000 0.253 72 D C 0.699 177.029 176.300 0.050 0.000 1.288 72 D CA -0.226 53.863 54.000 0.148 0.000 0.950 72 D CB 1.579 42.543 40.800 0.273 0.000 1.197 72 D HN 0.662 nan 8.370 nan 0.000 0.550 73 T N -0.038 114.539 114.554 0.039 0.000 2.788 73 T HA -0.207 4.143 4.350 0.001 0.000 0.268 73 T C 1.899 176.605 174.700 0.011 0.000 1.044 73 T CA 1.720 63.829 62.100 0.014 0.000 1.139 73 T CB -0.240 68.640 68.868 0.020 0.000 0.867 73 T HN 0.273 nan 8.240 nan 0.000 0.454 74 S N 1.930 117.645 115.700 0.025 0.000 2.399 74 S HA -0.051 4.419 4.470 0.001 0.000 0.231 74 S C 1.892 176.501 174.600 0.015 0.000 1.022 74 S CA 0.742 58.954 58.200 0.020 0.000 0.983 74 S CB -0.460 62.756 63.200 0.027 0.000 0.803 74 S HN 0.657 nan 8.310 nan 0.000 0.480 75 K N 1.022 121.436 120.400 0.024 0.000 2.374 75 K HA 0.237 4.558 4.320 0.001 0.000 0.196 75 K C 0.225 176.807 176.600 -0.030 0.000 1.023 75 K CA -0.004 56.292 56.287 0.016 0.000 1.103 75 K CB -0.175 32.364 32.500 0.066 0.000 0.848 75 K HN 0.458 nan 8.250 nan 0.000 0.528 76 N N 2.173 120.844 118.700 -0.048 0.000 2.727 76 N HA -0.216 4.525 4.740 0.001 0.000 0.249 76 N C -1.137 174.264 175.510 -0.182 0.000 1.048 76 N CA 0.503 53.492 53.050 -0.102 0.000 0.714 76 N CB -0.333 38.100 38.487 -0.090 0.000 0.959 76 N HN 0.392 nan 8.380 nan 0.000 0.544 77 Q N -0.184 119.493 119.800 -0.206 0.000 2.528 77 Q HA 0.605 4.946 4.340 0.001 0.000 0.289 77 Q C -1.070 174.639 176.000 -0.486 0.000 1.091 77 Q CA -0.841 54.737 55.803 -0.375 0.000 0.797 77 Q CB 1.614 30.126 28.738 -0.377 0.000 1.466 77 Q HN 0.355 nan 8.270 nan 0.000 0.436 78 Y N -2.003 117.822 120.300 -0.791 0.000 2.609 78 Y HA 0.751 5.302 4.550 0.001 0.000 0.342 78 Y C -1.697 173.846 175.900 -0.595 0.000 1.058 78 Y CA -1.171 56.540 58.100 -0.647 0.000 1.055 78 Y CB 1.061 39.348 38.460 -0.288 0.000 1.292 78 Y HN 0.555 nan 8.280 nan 0.000 0.476 79 Y N 1.311 121.881 120.300 0.449 0.000 2.634 79 Y HA 0.728 5.278 4.550 0.001 0.000 0.340 79 Y C -1.313 174.779 175.900 0.319 0.000 1.058 79 Y CA -1.416 56.890 58.100 0.343 0.000 1.081 79 Y CB 1.984 40.519 38.460 0.125 0.000 1.295 79 Y HN 0.721 nan 8.280 nan 0.000 0.487 80 L N 1.954 123.151 121.223 -0.043 0.000 2.406 80 L HA 0.642 4.982 4.340 0.001 0.000 0.272 80 L C -1.788 174.889 176.870 -0.322 0.000 0.980 80 L CA -0.452 54.068 54.840 -0.534 0.000 0.831 80 L CB 1.396 42.474 42.059 -1.636 0.000 1.253 80 L HN 0.561 nan 8.230 nan 0.000 0.406 81 D N 4.817 125.092 120.400 -0.209 0.000 2.505 81 D HA 0.556 5.196 4.640 0.001 0.000 0.249 81 D C -1.373 174.818 176.300 -0.181 0.000 1.082 81 D CA 0.041 53.936 54.000 -0.175 0.000 0.839 81 D CB 2.626 43.359 40.800 -0.111 0.000 1.317 81 D HN 0.435 nan 8.370 nan 0.000 0.497 82 L N 3.157 124.280 121.223 -0.168 0.000 2.406 82 L HA 0.360 4.700 4.340 0.001 0.000 0.270 82 L C -0.797 176.016 176.870 -0.094 0.000 0.982 82 L CA -0.499 54.268 54.840 -0.122 0.000 0.843 82 L CB 1.056 43.058 42.059 -0.095 0.000 1.225 82 L HN 0.150 nan 8.230 nan 0.000 0.412 83 N N 2.028 120.681 118.700 -0.078 0.000 2.445 83 N HA 0.247 4.987 4.740 0.001 0.000 0.264 83 N C 0.055 175.543 175.510 -0.037 0.000 1.227 83 N CA -0.071 52.944 53.050 -0.059 0.000 0.963 83 N CB 1.007 39.460 38.487 -0.055 0.000 1.188 83 N HN 0.602 nan 8.380 nan 0.000 0.491 84 S N -1.007 114.675 115.700 -0.031 0.000 3.336 84 S HA -0.125 4.346 4.470 0.001 0.000 0.362 84 S C 0.558 175.154 174.600 -0.006 0.000 0.941 84 S CA 0.289 58.478 58.200 -0.018 0.000 1.297 84 S CB -1.832 61.361 63.200 -0.013 0.000 0.915 84 S HN 0.505 nan 8.310 nan 0.000 0.527 85 V N -0.353 119.556 119.914 -0.008 0.000 3.051 85 V HA 0.852 4.973 4.120 0.001 0.000 0.306 85 V C 0.658 176.764 176.094 0.019 0.000 1.083 85 V CA 0.168 62.476 62.300 0.013 0.000 1.104 85 V CB 1.541 33.369 31.823 0.007 0.000 1.027 85 V HN 0.776 nan 8.190 nan 0.000 0.483 86 T N -1.231 113.345 114.554 0.038 0.000 2.804 86 T HA 0.421 4.772 4.350 0.001 0.000 0.290 86 T C 1.034 175.764 174.700 0.051 0.000 1.099 86 T CA 0.100 62.220 62.100 0.033 0.000 1.011 86 T CB 1.025 69.909 68.868 0.027 0.000 1.291 86 T HN 1.198 nan 8.240 nan 0.000 0.523 87 T N -1.378 113.202 114.554 0.042 0.000 2.946 87 T HA -0.078 4.272 4.350 0.001 0.000 0.271 87 T C 1.289 176.035 174.700 0.075 0.000 1.104 87 T CA 1.038 63.170 62.100 0.053 0.000 1.114 87 T CB -0.542 68.347 68.868 0.036 0.000 0.867 87 T HN 0.617 nan 8.240 nan 0.000 0.513 88 E N 1.418 121.656 120.200 0.063 0.000 2.478 88 E HA -0.047 4.304 4.350 0.001 0.000 0.198 88 E C 0.978 177.689 176.600 0.185 0.000 1.046 88 E CA 0.548 56.982 56.400 0.057 0.000 0.870 88 E CB -0.141 29.558 29.700 -0.001 0.000 0.818 88 E HN 0.668 nan 8.360 nan 0.000 0.527 89 D N 0.247 120.773 120.400 0.211 0.000 2.340 89 D HA 0.013 4.653 4.640 0.001 0.000 0.217 89 D C -0.068 176.425 176.300 0.322 0.000 1.081 89 D CA 0.164 54.350 54.000 0.310 0.000 0.842 89 D CB 0.426 41.359 40.800 0.222 0.000 0.934 89 D HN -0.084 nan 8.370 nan 0.000 0.511 90 T N 1.472 116.180 114.554 0.256 0.000 2.834 90 T HA 0.479 4.829 4.350 0.001 0.000 0.298 90 T C 0.193 175.024 174.700 0.219 0.000 0.966 90 T CA 0.004 62.233 62.100 0.215 0.000 1.141 90 T CB 1.101 70.057 68.868 0.148 0.000 0.905 90 T HN 0.151 nan 8.240 nan 0.000 0.535 91 A N 3.177 126.088 122.820 0.151 0.000 2.483 91 A HA 0.648 4.968 4.320 0.001 0.000 0.294 91 A C -0.533 176.995 177.584 -0.094 0.000 1.077 91 A CA -0.994 50.983 52.037 -0.099 0.000 0.633 91 A CB 0.794 19.439 19.000 -0.592 0.000 1.318 91 A HN 0.537 nan 8.150 nan 0.000 0.455 92 T N 1.500 115.920 114.554 -0.224 0.000 2.744 92 T HA 0.563 4.914 4.350 0.001 0.000 0.291 92 T C -1.244 173.199 174.700 -0.429 0.000 0.957 92 T CA 0.501 62.461 62.100 -0.234 0.000 1.002 92 T CB -0.194 68.529 68.868 -0.240 0.000 0.919 92 T HN 0.321 nan 8.240 nan 0.000 0.468 93 Y N 2.622 122.742 120.300 -0.300 0.000 2.320 93 Y HA 0.511 5.061 4.550 0.001 0.000 0.334 93 Y C -0.310 175.514 175.900 -0.128 0.000 1.055 93 Y CA -0.959 57.074 58.100 -0.111 0.000 1.143 93 Y CB 0.820 39.264 38.460 -0.027 0.000 1.193 93 Y HN 0.563 nan 8.280 nan 0.000 0.477 94 Y N 1.265 121.800 120.300 0.392 0.000 2.499 94 Y HA 0.596 5.146 4.550 0.001 0.000 0.347 94 Y C -0.155 175.897 175.900 0.253 0.000 0.987 94 Y CA -1.689 56.625 58.100 0.356 0.000 1.044 94 Y CB 1.320 40.045 38.460 0.441 0.000 1.245 94 Y HN 0.687 nan 8.280 nan 0.000 0.461 95 c N 0.599 119.276 118.600 0.128 0.000 2.435 95 c HA 1.054 5.624 4.570 0.001 0.000 0.333 95 c C -0.083 173.897 174.090 -0.183 0.000 1.202 95 c CA -0.756 55.350 56.329 -0.371 0.000 1.830 95 c CB 0.438 42.343 42.510 -1.009 0.000 2.326 95 c HN 1.124 nan 8.230 nan 0.000 0.507 96 A N 2.249 124.914 122.820 -0.258 0.000 2.608 96 A HA 0.744 5.065 4.320 0.001 0.000 0.292 96 A C -0.690 176.826 177.584 -0.113 0.000 1.066 96 A CA -0.652 51.144 52.037 -0.402 0.000 0.676 96 A CB 0.680 18.760 19.000 -1.532 0.000 1.277 96 A HN 1.191 nan 8.150 nan 0.000 0.413 97 N N -0.404 118.270 118.700 -0.042 0.000 2.424 97 N HA 0.192 4.932 4.740 0.001 0.000 0.257 97 N C 0.695 176.094 175.510 -0.185 0.000 1.250 97 N CA -0.233 52.704 53.050 -0.188 0.000 0.946 97 N CB 0.608 38.891 38.487 -0.340 0.000 1.175 97 N HN 0.804 nan 8.380 nan 0.000 0.477 98 W N 1.160 122.237 121.300 -0.371 0.000 2.325 98 W HA -0.197 4.463 4.660 0.001 0.000 0.299 98 W C 1.224 177.577 176.519 -0.276 0.000 1.215 98 W CA 1.440 58.610 57.345 -0.291 0.000 1.244 98 W CB -0.153 29.103 29.460 -0.341 0.000 1.140 98 W HN 0.623 nan 8.180 nan 0.000 0.523 99 D N -0.910 119.444 120.400 -0.077 0.000 2.219 99 D HA -0.039 4.601 4.640 0.001 0.000 0.205 99 D C 1.968 178.124 176.300 -0.239 0.000 0.970 99 D CA 1.975 55.853 54.000 -0.202 0.000 0.851 99 D CB -0.448 40.276 40.800 -0.127 0.000 0.943 99 D HN 0.377 nan 8.370 nan 0.000 0.488 100 G N 1.200 109.867 108.800 -0.222 0.000 2.157 100 G HA2 -0.230 3.730 3.960 0.001 0.000 0.239 100 G HA3 -0.230 3.730 3.960 0.001 0.000 0.239 100 G C 0.710 175.644 174.900 0.058 0.000 0.982 100 G CA 0.423 45.483 45.100 -0.066 0.000 0.650 100 G HN 0.204 nan 8.290 nan 0.000 0.527 101 D N -0.689 119.584 120.400 -0.211 0.000 2.162 101 D HA 0.086 4.726 4.640 0.001 0.000 0.203 101 D C 0.369 176.487 176.300 -0.304 0.000 0.967 101 D CA 1.056 54.833 54.000 -0.371 0.000 0.840 101 D CB 0.072 40.392 40.800 -0.799 0.000 0.972 101 D HN 0.498 nan 8.370 nan 0.000 0.482 102 Y N -0.920 119.444 120.300 0.105 0.000 2.335 102 Y HA 0.394 4.945 4.550 0.001 0.000 0.338 102 Y C -0.459 175.489 175.900 0.080 0.000 0.977 102 Y CA -1.126 57.067 58.100 0.154 0.000 1.114 102 Y CB 0.799 39.347 38.460 0.146 0.000 1.182 102 Y HN -0.216 nan 8.280 nan 0.000 0.463 103 W N 0.732 122.160 121.300 0.213 0.000 2.864 103 W HA 0.708 5.368 4.660 0.001 0.000 0.343 103 W C 0.416 177.026 176.519 0.152 0.000 1.109 103 W CA -1.145 56.291 57.345 0.152 0.000 1.192 103 W CB 1.690 31.193 29.460 0.072 0.000 1.426 103 W HN 0.723 nan 8.180 nan 0.000 0.529 104 G N 0.526 109.559 108.800 0.389 0.000 2.535 104 G HA2 0.256 4.216 3.960 0.001 0.000 0.282 104 G HA3 0.256 4.216 3.960 0.001 0.000 0.282 104 G C 0.091 175.190 174.900 0.330 0.000 1.350 104 G CA -0.200 45.060 45.100 0.266 0.000 1.039 104 G HN 0.456 nan 8.290 nan 0.000 0.509 105 Q N -0.706 119.230 119.800 0.228 0.000 2.398 105 Q HA 0.340 4.680 4.340 0.001 0.000 0.204 105 Q C 1.148 177.281 176.000 0.221 0.000 0.932 105 Q CA 0.714 56.639 55.803 0.204 0.000 0.916 105 Q CB 0.097 28.903 28.738 0.114 0.000 1.024 105 Q HN 1.250 nan 8.270 nan 0.000 0.504 106 G N -0.154 108.744 108.800 0.164 0.000 2.777 106 G HA2 -0.089 3.871 3.960 0.001 0.000 0.686 106 G HA3 -0.089 3.871 3.960 0.001 0.000 0.686 106 G C -0.615 174.193 174.900 -0.154 0.000 1.177 106 G CA -0.189 44.762 45.100 -0.249 0.000 0.775 106 G HN 0.144 nan 8.290 nan 0.000 0.613 107 T N 1.172 115.630 114.554 -0.160 0.000 2.921 107 T HA 0.570 4.920 4.350 0.001 0.000 0.297 107 T C -0.275 174.412 174.700 -0.021 0.000 1.013 107 T CA -0.395 61.676 62.100 -0.049 0.000 0.990 107 T CB 1.211 70.081 68.868 0.004 0.000 1.023 107 T HN 1.630 nan 8.240 nan 0.000 0.447 108 L N 6.490 127.706 121.223 -0.011 0.000 2.319 108 L HA 0.714 5.055 4.340 0.001 0.000 0.280 108 L C -1.018 175.880 176.870 0.046 0.000 1.099 108 L CA 0.105 54.961 54.840 0.027 0.000 0.828 108 L CB 0.729 42.796 42.059 0.013 0.000 1.150 108 L HN 0.457 nan 8.230 nan 0.000 0.442 109 V N 4.381 124.358 119.914 0.106 0.000 2.487 109 V HA 0.493 4.614 4.120 0.001 0.000 0.298 109 V C -0.011 176.131 176.094 0.079 0.000 1.028 109 V CA -0.501 61.822 62.300 0.039 0.000 0.860 109 V CB 1.781 33.545 31.823 -0.098 0.000 0.991 109 V HN 0.850 nan 8.190 nan 0.000 0.427 110 T N 4.308 118.885 114.554 0.038 0.000 2.779 110 T HA 0.515 4.865 4.350 0.001 0.000 0.280 110 T C -0.286 174.432 174.700 0.031 0.000 0.987 110 T CA -0.367 61.761 62.100 0.048 0.000 0.966 110 T CB 1.579 70.468 68.868 0.034 0.000 0.933 110 T HN 0.345 nan 8.240 nan 0.000 0.442 111 V N 3.409 123.351 119.914 0.046 0.000 2.350 111 V HA 0.697 4.817 4.120 0.001 0.000 0.276 111 V C 0.182 176.291 176.094 0.026 0.000 1.028 111 V CA -0.380 61.938 62.300 0.031 0.000 0.860 111 V CB 1.032 32.882 31.823 0.045 0.000 0.990 111 V HN 0.917 nan 8.190 nan 0.000 0.453 112 S N 3.302 119.010 115.700 0.014 0.000 2.533 112 S HA 0.644 5.115 4.470 0.001 0.000 0.271 112 S C 0.841 175.444 174.600 0.005 0.000 1.143 112 S CA 0.168 58.375 58.200 0.012 0.000 0.891 112 S CB 2.042 65.249 63.200 0.013 0.000 1.105 112 S HN 0.955 nan 8.310 nan 0.000 0.468 113 A N 2.643 125.466 122.820 0.005 0.000 2.076 113 A HA 0.439 4.759 4.320 0.001 0.000 0.220 113 A C 1.187 178.770 177.584 -0.001 0.000 1.160 113 A CA 1.602 53.640 52.037 0.001 0.000 0.653 113 A CB -0.816 18.185 19.000 0.002 0.000 0.801 113 A HN 1.272 nan 8.150 nan 0.000 0.455 114 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 0.002 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486