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 2dqj_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 0.000 176.234 176.300 -0.110 0.000 2.045 1 D CA 0.000 53.973 54.000 -0.045 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 2 V N 0.862 120.622 119.914 -0.257 0.000 2.509 2 V HA 0.441 4.562 4.120 0.001 0.000 0.284 2 V C -0.136 175.809 176.094 -0.248 0.000 1.047 2 V CA -0.199 61.887 62.300 -0.357 0.000 0.952 2 V CB 1.330 32.674 31.823 -0.798 0.000 0.988 2 V HN 0.317 nan 8.190 nan 0.000 0.469 3 Q N 3.511 123.235 119.800 -0.126 0.000 2.347 3 Q HA 0.678 5.019 4.340 0.001 0.000 0.271 3 Q C -1.802 174.185 176.000 -0.021 0.000 1.064 3 Q CA -0.795 54.985 55.803 -0.039 0.000 0.800 3 Q CB 2.715 31.441 28.738 -0.021 0.000 1.304 3 Q HN 0.472 nan 8.270 nan 0.000 0.438 4 L N 1.744 122.985 121.223 0.030 0.000 2.354 4 L HA 0.541 4.882 4.340 0.001 0.000 0.269 4 L C -0.886 175.992 176.870 0.014 0.000 1.005 4 L CA -0.252 54.594 54.840 0.010 0.000 0.819 4 L CB 2.167 44.270 42.059 0.072 0.000 1.311 4 L HN 0.589 nan 8.230 nan 0.000 0.423 5 Q N 1.342 121.122 119.800 -0.034 0.000 2.281 5 Q HA 0.452 4.792 4.340 0.001 0.000 0.263 5 Q C -1.555 174.434 176.000 -0.019 0.000 0.989 5 Q CA -0.673 55.128 55.803 -0.003 0.000 0.852 5 Q CB 1.938 30.678 28.738 0.002 0.000 1.337 5 Q HN 0.604 nan 8.270 nan 0.000 0.418 6 E N 1.081 121.300 120.200 0.031 0.000 2.313 6 E HA 0.561 4.912 4.350 0.001 0.000 0.272 6 E C -0.952 175.681 176.600 0.054 0.000 1.038 6 E CA -0.123 56.323 56.400 0.077 0.000 0.863 6 E CB 1.620 31.416 29.700 0.161 0.000 1.060 6 E HN 0.553 nan 8.360 nan 0.000 0.402 7 S N 0.168 115.902 115.700 0.056 0.000 2.550 7 S HA 0.915 5.386 4.470 0.001 0.000 0.270 7 S C -0.186 174.420 174.600 0.009 0.000 1.145 7 S CA -0.367 57.848 58.200 0.026 0.000 0.852 7 S CB 1.918 65.130 63.200 0.021 0.000 1.119 7 S HN 0.940 nan 8.310 nan 0.000 0.465 8 G N 0.992 109.782 108.800 -0.015 0.000 2.359 8 G HA2 0.384 4.345 3.960 0.001 0.000 0.314 8 G HA3 0.384 4.345 3.960 0.001 0.000 0.314 8 G C -3.361 171.505 174.900 -0.057 0.000 1.364 8 G CA -0.529 44.544 45.100 -0.045 0.000 0.978 8 G HN 0.823 nan 8.290 nan 0.000 0.615 9 P HA 0.237 nan 4.420 nan 0.000 0.266 9 P C 0.855 178.111 177.300 -0.073 0.000 1.195 9 P CA 0.537 63.598 63.100 -0.065 0.000 0.768 9 P CB 1.379 33.037 31.700 -0.070 0.000 0.838 10 S N 1.547 117.219 115.700 -0.047 0.000 2.517 10 S HA 0.160 4.630 4.470 0.001 0.000 0.214 10 S C 0.441 175.023 174.600 -0.029 0.000 0.991 10 S CA -0.217 57.962 58.200 -0.036 0.000 0.906 10 S CB -0.121 63.068 63.200 -0.018 0.000 0.789 10 S HN 0.366 nan 8.310 nan 0.000 0.513 11 L N 2.423 123.627 121.223 -0.033 0.000 2.409 11 L HA 0.774 5.115 4.340 0.001 0.000 0.272 11 L C -0.915 175.935 176.870 -0.034 0.000 0.980 11 L CA -0.773 54.053 54.840 -0.024 0.000 0.826 11 L CB 2.111 44.161 42.059 -0.015 0.000 1.268 11 L HN 0.228 nan 8.230 nan 0.000 0.407 12 V N 1.160 121.056 119.914 -0.031 0.000 3.130 12 V HA 0.732 4.853 4.120 0.001 0.000 0.310 12 V C -0.879 175.202 176.094 -0.022 0.000 1.158 12 V CA -0.971 61.307 62.300 -0.037 0.000 1.029 12 V CB 2.113 33.901 31.823 -0.058 0.000 1.057 12 V HN 0.622 nan 8.190 nan 0.000 0.436 13 K N 1.416 121.802 120.400 -0.023 0.000 2.098 13 K HA 0.593 4.914 4.320 0.001 0.000 0.258 13 K C -2.790 173.802 176.600 -0.013 0.000 0.973 13 K CA -2.149 54.129 56.287 -0.015 0.000 0.898 13 K CB 1.529 34.019 32.500 -0.016 0.000 1.057 13 K HN 0.508 nan 8.250 nan 0.000 0.447 14 P HA -0.046 nan 4.420 nan 0.000 0.266 14 P C 0.390 177.685 177.300 -0.008 0.000 1.195 14 P CA 0.654 63.753 63.100 -0.002 0.000 0.768 14 P CB 0.649 32.350 31.700 0.001 0.000 0.838 15 S N -0.104 115.591 115.700 -0.008 0.000 2.427 15 S HA -0.206 4.264 4.470 0.001 0.000 0.253 15 S C 0.508 175.095 174.600 -0.021 0.000 1.246 15 S CA 1.552 59.744 58.200 -0.013 0.000 1.421 15 S CB -1.850 61.343 63.200 -0.011 0.000 1.769 15 S HN 0.783 nan 8.310 nan 0.000 0.620 16 Q N 0.387 120.171 119.800 -0.026 0.000 2.222 16 Q HA 0.651 4.992 4.340 0.001 0.000 0.211 16 Q C -0.323 175.648 176.000 -0.048 0.000 1.013 16 Q CA -0.219 55.561 55.803 -0.037 0.000 0.993 16 Q CB 0.503 29.217 28.738 -0.040 0.000 1.151 16 Q HN 0.272 nan 8.270 nan 0.000 0.544 17 T N 1.618 116.135 114.554 -0.061 0.000 2.744 17 T HA 0.353 4.704 4.350 0.001 0.000 0.291 17 T C -0.603 174.034 174.700 -0.104 0.000 0.957 17 T CA -0.649 61.403 62.100 -0.079 0.000 1.002 17 T CB 0.454 69.275 68.868 -0.079 0.000 0.919 17 T HN 0.487 nan 8.240 nan 0.000 0.468 18 L N 3.496 124.640 121.223 -0.132 0.000 2.290 18 L HA 0.576 4.916 4.340 0.001 0.000 0.284 18 L C -0.408 176.324 176.870 -0.231 0.000 1.078 18 L CA -0.015 54.711 54.840 -0.190 0.000 0.815 18 L CB 0.644 42.562 42.059 -0.236 0.000 1.162 18 L HN 0.540 nan 8.230 nan 0.000 0.435 19 S N 6.068 121.634 115.700 -0.224 0.000 2.532 19 S HA 0.685 5.155 4.470 0.001 0.000 0.299 19 S C -0.696 173.767 174.600 -0.229 0.000 1.105 19 S CA -0.566 57.502 58.200 -0.219 0.000 1.018 19 S CB 1.690 64.798 63.200 -0.154 0.000 1.021 19 S HN 0.526 nan 8.310 nan 0.000 0.483 20 L N 1.776 122.830 121.223 -0.281 0.000 2.333 20 L HA 0.701 5.041 4.340 0.001 0.000 0.263 20 L C -0.371 176.495 176.870 -0.007 0.000 1.014 20 L CA -0.690 54.020 54.840 -0.217 0.000 0.820 20 L CB 2.580 44.391 42.059 -0.413 0.000 1.352 20 L HN 0.500 nan 8.230 nan 0.000 0.421 21 T N 0.024 114.656 114.554 0.130 0.000 2.863 21 T HA 0.328 4.679 4.350 0.001 0.000 0.285 21 T C -1.274 173.482 174.700 0.093 0.000 1.009 21 T CA -0.358 61.857 62.100 0.192 0.000 0.989 21 T CB 1.808 70.804 68.868 0.214 0.000 1.004 21 T HN 0.591 nan 8.240 nan 0.000 0.455 22 c N 3.207 121.693 118.600 -0.189 0.000 2.322 22 c HA 0.680 5.251 4.570 0.001 0.000 0.324 22 c C 0.091 173.939 174.090 -0.404 0.000 1.249 22 c CA -0.434 55.643 56.329 -0.420 0.000 1.453 22 c CB -0.731 41.101 42.510 -1.129 0.000 2.145 22 c HN 0.891 nan 8.230 nan 0.000 0.466 23 S N 4.081 119.644 115.700 -0.229 0.000 2.475 23 S HA 0.541 5.011 4.470 0.001 0.000 0.281 23 S C -0.308 174.179 174.600 -0.188 0.000 1.198 23 S CA -0.455 57.636 58.200 -0.183 0.000 1.063 23 S CB 1.301 64.444 63.200 -0.095 0.000 0.972 23 S HN 0.669 nan 8.310 nan 0.000 0.486 24 V N 3.840 123.623 119.914 -0.217 0.000 2.398 24 V HA 0.511 4.632 4.120 0.001 0.000 0.286 24 V C 0.103 176.123 176.094 -0.123 0.000 1.026 24 V CA -0.428 61.745 62.300 -0.213 0.000 0.868 24 V CB 1.701 33.289 31.823 -0.391 0.000 0.982 24 V HN 0.899 nan 8.190 nan 0.000 0.443 25 T N 3.064 117.567 114.554 -0.085 0.000 2.848 25 T HA 0.675 5.026 4.350 0.001 0.000 0.285 25 T C 0.777 175.444 174.700 -0.055 0.000 0.995 25 T CA 0.410 62.476 62.100 -0.057 0.000 0.970 25 T CB 1.539 70.381 68.868 -0.043 0.000 0.976 25 T HN 1.197 nan 8.240 nan 0.000 0.441 26 G N 2.420 111.197 108.800 -0.038 0.000 2.284 26 G HA2 -0.065 3.895 3.960 0.001 0.000 0.201 26 G HA3 -0.065 3.895 3.960 0.001 0.000 0.201 26 G C -0.313 174.577 174.900 -0.016 0.000 0.998 26 G CA 0.173 45.251 45.100 -0.037 0.000 0.651 26 G HN 0.858 nan 8.290 nan 0.000 0.489 27 D N -0.906 119.496 120.400 0.004 0.000 2.742 27 D HA 0.508 5.149 4.640 0.001 0.000 0.262 27 D C -0.285 176.056 176.300 0.067 0.000 1.240 27 D CA 0.542 54.568 54.000 0.043 0.000 0.752 27 D CB 0.830 41.669 40.800 0.064 0.000 1.290 27 D HN 0.373 nan 8.370 nan 0.000 0.420 28 S N 0.354 116.106 115.700 0.087 0.000 2.564 28 S HA 0.244 4.715 4.470 0.001 0.000 0.278 28 S C 1.919 176.631 174.600 0.186 0.000 1.333 28 S CA -0.330 57.928 58.200 0.096 0.000 1.048 28 S CB 0.162 63.414 63.200 0.087 0.000 0.900 28 S HN 0.414 nan 8.310 nan 0.000 0.505 29 I N 2.583 123.229 120.570 0.126 0.000 2.614 29 I HA -0.027 4.143 4.170 0.001 0.000 0.258 29 I C 1.983 178.363 176.117 0.438 0.000 1.189 29 I CA 1.413 62.850 61.300 0.228 0.000 1.462 29 I CB -1.346 36.566 38.000 -0.146 0.000 1.092 29 I HN 0.730 nan 8.210 nan 0.000 0.442 30 T N -2.394 112.307 114.554 0.246 0.000 3.163 30 T HA 0.094 4.444 4.350 0.001 0.000 0.260 30 T C 1.243 176.075 174.700 0.221 0.000 1.156 30 T CA 0.692 62.925 62.100 0.221 0.000 1.072 30 T CB -0.404 68.551 68.868 0.145 0.000 0.937 30 T HN 0.353 nan 8.240 nan 0.000 0.528 31 S N 0.915 116.759 115.700 0.240 0.000 2.601 31 S HA 0.340 4.811 4.470 0.001 0.000 0.244 31 S C -0.425 174.226 174.600 0.084 0.000 1.001 31 S CA -0.664 57.625 58.200 0.149 0.000 0.984 31 S CB 0.112 63.384 63.200 0.120 0.000 0.842 31 S HN 0.587 nan 8.310 nan 0.000 0.474 32 D N -0.652 119.797 120.400 0.081 0.000 2.738 32 D HA 0.259 4.900 4.640 0.001 0.000 0.308 32 D C -1.912 174.230 176.300 -0.263 0.000 1.311 32 D CA -0.413 53.439 54.000 -0.247 0.000 0.799 32 D CB 0.864 41.274 40.800 -0.649 0.000 1.332 32 D HN -0.091 nan 8.370 nan 0.000 0.441 33 Y N -0.109 119.757 120.300 -0.723 0.000 2.361 33 Y HA 0.536 5.087 4.550 0.001 0.000 0.332 33 Y C -0.225 175.180 175.900 -0.824 0.000 1.101 33 Y CA -0.905 56.882 58.100 -0.521 0.000 1.137 33 Y CB 1.020 39.216 38.460 -0.440 0.000 1.207 33 Y HN 0.171 nan 8.280 nan 0.000 0.463 34 W N 0.871 122.182 121.300 0.018 0.000 2.702 34 W HA 0.695 5.356 4.660 0.001 0.000 0.331 34 W C -0.550 175.915 176.519 -0.089 0.000 1.049 34 W CA -0.460 56.689 57.345 -0.327 0.000 1.230 34 W CB 1.950 30.645 29.460 -1.275 0.000 1.408 34 W HN 0.292 nan 8.180 nan 0.000 0.492 35 S N 0.665 116.468 115.700 0.173 0.000 2.671 35 S HA 0.640 5.110 4.470 0.001 0.000 0.299 35 S C -1.779 172.803 174.600 -0.029 0.000 1.116 35 S CA -0.850 57.483 58.200 0.222 0.000 0.912 35 S CB 1.565 64.859 63.200 0.157 0.000 1.130 35 S HN 0.440 nan 8.310 nan 0.000 0.501 36 W N 0.751 122.164 121.300 0.187 0.000 2.839 36 W HA 0.716 5.377 4.660 0.001 0.000 0.334 36 W C -1.271 175.211 176.519 -0.062 0.000 1.064 36 W CA -0.338 57.086 57.345 0.131 0.000 1.236 36 W CB 1.096 30.699 29.460 0.238 0.000 1.405 36 W HN 0.348 nan 8.180 nan 0.000 0.478 37 I N 3.303 123.994 120.570 0.203 0.000 2.769 37 I HA 0.559 4.730 4.170 0.001 0.000 0.298 37 I C -0.392 175.842 176.117 0.196 0.000 1.128 37 I CA -1.196 60.148 61.300 0.074 0.000 1.031 37 I CB 2.136 40.135 38.000 -0.003 0.000 1.235 37 I HN 0.407 nan 8.210 nan 0.000 0.423 38 R N 3.035 123.518 120.500 -0.028 0.000 2.795 38 R HA 0.750 5.091 4.340 0.001 0.000 0.275 38 R C -1.290 174.816 176.300 -0.322 0.000 0.981 38 R CA -1.081 54.838 56.100 -0.302 0.000 0.917 38 R CB 2.166 31.917 30.300 -0.915 0.000 1.202 38 R HN 0.482 nan 8.270 nan 0.000 0.469 39 K N 2.630 122.867 120.400 -0.272 0.000 2.358 39 K HA 0.325 4.646 4.320 0.001 0.000 0.260 39 K C -1.340 175.088 176.600 -0.287 0.000 0.956 39 K CA -0.643 55.541 56.287 -0.172 0.000 0.834 39 K CB 0.920 33.492 32.500 0.120 0.000 1.102 39 K HN 0.395 nan 8.250 nan 0.000 0.431 40 F N 4.134 124.092 119.950 0.014 0.000 2.370 40 F HA 0.282 4.810 4.527 0.002 0.000 0.324 40 F C -1.166 174.647 175.800 0.022 0.000 1.116 40 F CA -2.053 55.952 58.000 0.007 0.000 1.123 40 F CB 0.453 39.460 39.000 0.011 0.000 1.238 40 F HN 0.576 nan 8.300 nan 0.000 0.536 41 P HA -0.173 nan 4.420 nan 0.000 0.219 41 P C 0.835 178.199 177.300 0.106 0.000 1.151 41 P CA 1.713 64.893 63.100 0.133 0.000 0.850 41 P CB 0.057 31.824 31.700 0.112 0.000 0.784 42 G N -1.138 107.735 108.800 0.121 0.000 4.084 42 G HA2 0.051 4.011 3.960 0.001 0.000 0.293 42 G HA3 0.051 4.011 3.960 0.001 0.000 0.293 42 G C -0.056 174.895 174.900 0.085 0.000 1.303 42 G CA -0.292 44.859 45.100 0.085 0.000 1.289 42 G HN 0.063 nan 8.290 nan 0.000 0.609 43 N N -0.251 118.501 118.700 0.086 0.000 2.735 43 N HA -0.175 4.566 4.740 0.001 0.000 0.248 43 N C 0.305 175.867 175.510 0.086 0.000 1.083 43 N CA 0.924 54.014 53.050 0.068 0.000 0.703 43 N CB -0.549 37.962 38.487 0.040 0.000 1.005 43 N HN 0.643 nan 8.380 nan 0.000 0.550 44 R N 0.855 121.442 120.500 0.146 0.000 2.246 44 R HA 0.461 4.802 4.340 0.001 0.000 0.332 44 R C -0.274 176.145 176.300 0.198 0.000 0.974 44 R CA -0.457 55.760 56.100 0.194 0.000 0.837 44 R CB 0.599 31.061 30.300 0.270 0.000 1.145 44 R HN 0.098 nan 8.270 nan 0.000 0.467 45 L N 3.272 124.572 121.223 0.128 0.000 2.325 45 L HA 0.443 4.783 4.340 0.001 0.000 0.279 45 L C -0.037 176.916 176.870 0.138 0.000 1.054 45 L CA -0.329 54.560 54.840 0.081 0.000 0.804 45 L CB 1.617 43.711 42.059 0.057 0.000 1.200 45 L HN 0.656 nan 8.230 nan 0.000 0.436 46 E N 1.967 122.223 120.200 0.094 0.000 2.246 46 E HA 0.203 4.554 4.350 0.001 0.000 0.266 46 E C -1.773 174.939 176.600 0.186 0.000 0.880 46 E CA -0.756 55.754 56.400 0.184 0.000 0.762 46 E CB 1.662 31.511 29.700 0.249 0.000 1.180 46 E HN 0.416 nan 8.360 nan 0.000 0.416 47 Y N 5.455 125.852 120.300 0.160 0.000 2.452 47 Y HA 0.142 4.692 4.550 0.001 0.000 0.348 47 Y C 1.016 177.056 175.900 0.235 0.000 0.985 47 Y CA 0.243 58.458 58.100 0.191 0.000 1.214 47 Y CB 0.685 39.247 38.460 0.169 0.000 1.136 47 Y HN 0.718 nan 8.280 nan 0.000 0.523 48 M N 3.289 123.095 119.600 0.343 0.000 2.193 48 M HA 0.174 4.655 4.480 0.001 0.000 0.265 48 M C 1.013 177.628 176.300 0.525 0.000 1.071 48 M CA 1.369 56.899 55.300 0.384 0.000 1.140 48 M CB -0.017 32.780 32.600 0.328 0.000 1.369 48 M HN 0.800 nan 8.290 nan 0.000 0.423 49 G N -0.853 108.347 108.800 0.666 0.000 2.324 49 G HA2 0.366 4.326 3.960 0.001 0.000 0.293 49 G HA3 0.366 4.326 3.960 0.001 0.000 0.293 49 G C -2.230 173.145 174.900 0.791 0.000 1.297 49 G CA -0.804 44.722 45.100 0.710 0.000 0.853 49 G HN 0.355 nan 8.290 nan 0.000 0.535 50 Y N -2.551 118.062 120.300 0.522 0.000 2.638 50 Y HA 0.812 5.363 4.550 0.001 0.000 0.335 50 Y C -1.392 174.670 175.900 0.270 0.000 1.155 50 Y CA -1.572 56.788 58.100 0.434 0.000 1.046 50 Y CB 1.696 40.460 38.460 0.507 0.000 1.303 50 Y HN 1.118 nan 8.280 nan 0.000 0.460 51 V N 3.069 123.194 119.914 0.351 0.000 2.540 51 V HA 0.752 4.872 4.120 0.001 0.000 0.302 51 V C -0.467 175.682 176.094 0.092 0.000 1.035 51 V CA 0.037 62.409 62.300 0.121 0.000 0.873 51 V CB 1.443 33.354 31.823 0.146 0.000 0.992 51 V HN 1.194 nan 8.190 nan 0.000 0.428 52 S N 5.425 121.036 115.700 -0.150 0.000 2.730 52 S HA 0.358 4.828 4.470 0.001 0.000 0.284 52 S C 0.877 175.249 174.600 -0.380 0.000 1.153 52 S CA 0.133 57.966 58.200 -0.612 0.000 0.995 52 S CB 0.813 63.414 63.200 -0.999 0.000 1.058 52 S HN 1.172 nan 8.310 nan 0.000 0.552 53 Y N 0.602 120.629 120.300 -0.454 0.000 2.241 53 Y HA -0.130 4.421 4.550 0.001 0.000 0.286 53 Y C 2.074 177.925 175.900 -0.082 0.000 1.166 53 Y CA 1.572 59.607 58.100 -0.109 0.000 1.203 53 Y CB -1.240 37.233 38.460 0.021 0.000 0.977 53 Y HN 0.663 nan 8.280 nan 0.000 0.529 54 S N -0.846 114.165 115.700 -1.148 0.000 2.562 54 S HA 0.337 4.807 4.470 0.001 0.000 0.221 54 S C 1.808 176.171 174.600 -0.395 0.000 0.975 54 S CA 0.408 58.087 58.200 -0.868 0.000 0.918 54 S CB -0.467 62.241 63.200 -0.821 0.000 0.772 54 S HN 1.214 nan 8.310 nan 0.000 0.531 55 G N 1.248 109.870 108.800 -0.296 0.000 2.213 55 G HA2 -0.268 3.692 3.960 0.001 0.000 0.236 55 G HA3 -0.268 3.692 3.960 0.001 0.000 0.236 55 G C 0.219 175.004 174.900 -0.191 0.000 0.991 55 G CA 0.045 45.044 45.100 -0.169 0.000 0.629 55 G HN 1.384 nan 8.290 nan 0.000 0.517 56 S N 0.714 116.255 115.700 -0.265 0.000 2.562 56 S HA 0.569 5.039 4.470 0.001 0.000 0.281 56 S C 0.346 174.721 174.600 -0.374 0.000 1.333 56 S CA 0.895 58.906 58.200 -0.316 0.000 1.052 56 S CB 1.492 64.503 63.200 -0.314 0.000 0.884 56 S HN 1.623 nan 8.310 nan 0.000 0.506 57 T N -0.307 113.922 114.554 -0.542 0.000 2.924 57 T HA 0.640 4.991 4.350 0.001 0.000 0.291 57 T C -1.418 172.652 174.700 -1.050 0.000 1.045 57 T CA -0.711 60.976 62.100 -0.688 0.000 1.015 57 T CB 0.748 69.158 68.868 -0.763 0.000 1.103 57 T HN 0.627 nan 8.240 nan 0.000 0.496 58 Y N 0.637 120.433 120.300 -0.840 0.000 2.329 58 Y HA 0.556 5.107 4.550 0.001 0.000 0.328 58 Y C -1.215 174.478 175.900 -0.345 0.000 0.992 58 Y CA -1.031 56.702 58.100 -0.611 0.000 1.151 58 Y CB 1.570 39.612 38.460 -0.698 0.000 1.150 58 Y HN 0.636 nan 8.280 nan 0.000 0.450 59 Y N 1.335 121.693 120.300 0.097 0.000 2.429 59 Y HA 0.294 4.844 4.550 0.001 0.000 0.342 59 Y C 0.218 176.218 175.900 0.166 0.000 1.004 59 Y CA -2.028 56.158 58.100 0.144 0.000 1.075 59 Y CB 1.146 39.661 38.460 0.092 0.000 1.214 59 Y HN 0.518 nan 8.280 nan 0.000 0.455 60 N N 3.737 122.661 118.700 0.372 0.000 2.475 60 N HA 0.081 4.822 4.740 0.001 0.000 0.267 60 N C -2.004 173.635 175.510 0.216 0.000 1.169 60 N CA -1.381 51.834 53.050 0.275 0.000 0.947 60 N CB 1.318 39.974 38.487 0.280 0.000 1.061 60 N HN 0.331 nan 8.380 nan 0.000 0.466 61 P HA -0.129 nan 4.420 nan 0.000 0.221 61 P C 1.220 178.589 177.300 0.114 0.000 1.145 61 P CA 1.125 64.304 63.100 0.132 0.000 0.795 61 P CB 0.135 31.900 31.700 0.109 0.000 0.775 62 S N -0.860 114.917 115.700 0.128 0.000 2.442 62 S HA -0.114 4.357 4.470 0.001 0.000 0.236 62 S C 1.643 176.308 174.600 0.109 0.000 1.007 62 S CA 0.987 59.256 58.200 0.114 0.000 0.965 62 S CB -1.464 61.819 63.200 0.138 0.000 0.773 62 S HN 0.159 nan 8.310 nan 0.000 0.504 63 L N 0.260 121.554 121.223 0.119 0.000 2.599 63 L HA 0.199 4.540 4.340 0.001 0.000 0.230 63 L C 0.379 177.282 176.870 0.055 0.000 1.141 63 L CA -0.094 54.802 54.840 0.092 0.000 0.877 63 L CB -0.470 41.641 42.059 0.088 0.000 1.009 63 L HN 0.118 nan 8.230 nan 0.000 0.447 64 K N -0.041 120.396 120.400 0.061 0.000 3.071 64 K HA -0.223 4.098 4.320 0.001 0.000 0.262 64 K C 0.628 177.245 176.600 0.027 0.000 0.977 64 K CA 0.796 57.109 56.287 0.044 0.000 0.721 64 K CB -2.276 30.244 32.500 0.033 0.000 1.293 64 K HN 0.376 nan 8.250 nan 0.000 0.475 65 S N -1.603 114.113 115.700 0.027 0.000 3.641 65 S HA -0.230 4.240 4.470 0.001 0.000 0.346 65 S C 0.934 175.503 174.600 -0.052 0.000 1.074 65 S CA 1.466 59.664 58.200 -0.003 0.000 1.026 65 S CB -0.650 62.566 63.200 0.026 0.000 0.908 65 S HN 0.546 nan 8.310 nan 0.000 0.479 66 R N -0.203 120.256 120.500 -0.068 0.000 2.362 66 R HA 0.397 4.738 4.340 0.001 0.000 0.227 66 R C 0.836 177.053 176.300 -0.138 0.000 0.905 66 R CA 0.135 56.190 56.100 -0.075 0.000 1.067 66 R CB 0.515 30.794 30.300 -0.036 0.000 1.078 66 R HN 0.609 nan 8.270 nan 0.000 0.516 67 I N 0.151 120.573 120.570 -0.248 0.000 2.498 67 I HA 0.261 4.432 4.170 0.001 0.000 0.301 67 I C -0.865 174.882 176.117 -0.617 0.000 0.984 67 I CA -0.389 60.680 61.300 -0.385 0.000 1.204 67 I CB 1.806 39.566 38.000 -0.400 0.000 1.362 67 I HN -0.132 nan 8.210 nan 0.000 0.471 68 S N 7.295 122.774 115.700 -0.368 0.000 2.575 68 S HA 0.622 5.092 4.470 0.001 0.000 0.278 68 S C -1.034 173.604 174.600 0.064 0.000 1.139 68 S CA -0.635 57.468 58.200 -0.161 0.000 0.954 68 S CB 1.068 64.241 63.200 -0.045 0.000 1.054 68 S HN 0.507 nan 8.310 nan 0.000 0.483 69 I N 4.465 125.242 120.570 0.346 0.000 2.418 69 I HA 0.434 4.605 4.170 0.001 0.000 0.287 69 I C 0.124 176.476 176.117 0.393 0.000 1.008 69 I CA -0.386 61.187 61.300 0.455 0.000 1.104 69 I CB 2.151 40.538 38.000 0.645 0.000 1.264 69 I HN 0.753 nan 8.210 nan 0.000 0.438 70 T N 2.944 117.741 114.554 0.405 0.000 2.887 70 T HA 0.735 5.085 4.350 0.001 0.000 0.292 70 T C -0.412 174.523 174.700 0.391 0.000 1.087 70 T CA -1.072 61.237 62.100 0.348 0.000 1.009 70 T CB 2.250 71.299 68.868 0.300 0.000 1.203 70 T HN 0.495 nan 8.240 nan 0.000 0.518 71 R N -0.032 120.641 120.500 0.288 0.000 2.837 71 R HA 0.657 4.998 4.340 0.001 0.000 0.271 71 R C -1.604 174.829 176.300 0.223 0.000 0.993 71 R CA -0.925 55.294 56.100 0.198 0.000 0.931 71 R CB 1.636 32.007 30.300 0.118 0.000 1.206 71 R HN 0.729 nan 8.270 nan 0.000 0.474 72 D N 0.607 121.103 120.400 0.159 0.000 2.358 72 D HA 0.140 4.781 4.640 0.001 0.000 0.253 72 D C 0.111 176.456 176.300 0.074 0.000 1.288 72 D CA -0.248 53.855 54.000 0.172 0.000 0.950 72 D CB 1.771 42.750 40.800 0.299 0.000 1.197 72 D HN 0.437 nan 8.370 nan 0.000 0.550 73 T N 0.944 115.536 114.554 0.063 0.000 2.746 73 T HA -0.168 4.183 4.350 0.001 0.000 0.267 73 T C 1.979 176.699 174.700 0.034 0.000 1.039 73 T CA 1.966 64.091 62.100 0.041 0.000 1.142 73 T CB -0.017 68.880 68.868 0.050 0.000 0.866 73 T HN 0.531 nan 8.240 nan 0.000 0.444 74 S N 1.633 117.359 115.700 0.043 0.000 2.400 74 S HA -0.090 4.380 4.470 0.001 0.000 0.232 74 S C 1.729 176.347 174.600 0.031 0.000 1.025 74 S CA 0.933 59.155 58.200 0.035 0.000 0.993 74 S CB -0.325 62.898 63.200 0.038 0.000 0.808 74 S HN 0.515 nan 8.310 nan 0.000 0.478 75 K N 0.975 121.399 120.400 0.040 0.000 2.358 75 K HA 0.239 4.560 4.320 0.001 0.000 0.197 75 K C 0.163 176.758 176.600 -0.009 0.000 1.025 75 K CA -0.041 56.266 56.287 0.032 0.000 1.104 75 K CB -0.122 32.424 32.500 0.077 0.000 0.855 75 K HN 0.432 nan 8.250 nan 0.000 0.531 76 N N 2.321 121.007 118.700 -0.024 0.000 2.714 76 N HA -0.211 4.530 4.740 0.001 0.000 0.253 76 N C -1.254 174.167 175.510 -0.149 0.000 1.024 76 N CA 0.576 53.581 53.050 -0.075 0.000 0.726 76 N CB -0.377 38.073 38.487 -0.062 0.000 0.908 76 N HN 0.391 nan 8.380 nan 0.000 0.542 77 Q N 0.076 119.772 119.800 -0.173 0.000 2.495 77 Q HA 0.558 4.898 4.340 0.001 0.000 0.287 77 Q C -1.167 174.574 176.000 -0.432 0.000 1.078 77 Q CA -0.853 54.757 55.803 -0.321 0.000 0.793 77 Q CB 1.643 30.188 28.738 -0.321 0.000 1.459 77 Q HN 0.360 nan 8.270 nan 0.000 0.422 78 Y N -1.838 118.025 120.300 -0.728 0.000 2.605 78 Y HA 0.783 5.333 4.550 0.001 0.000 0.343 78 Y C -1.611 173.926 175.900 -0.605 0.000 1.036 78 Y CA -1.137 56.596 58.100 -0.612 0.000 1.065 78 Y CB 1.042 39.353 38.460 -0.248 0.000 1.288 78 Y HN 0.561 nan 8.280 nan 0.000 0.481 79 Y N 1.111 121.665 120.300 0.424 0.000 2.634 79 Y HA 0.724 5.274 4.550 0.001 0.000 0.340 79 Y C -1.318 174.714 175.900 0.220 0.000 1.058 79 Y CA -1.402 56.863 58.100 0.276 0.000 1.081 79 Y CB 2.038 40.555 38.460 0.096 0.000 1.295 79 Y HN 0.724 nan 8.280 nan 0.000 0.487 80 L N 1.955 123.107 121.223 -0.118 0.000 2.406 80 L HA 0.631 4.971 4.340 0.001 0.000 0.272 80 L C -1.792 174.878 176.870 -0.333 0.000 0.980 80 L CA -0.386 54.132 54.840 -0.537 0.000 0.831 80 L CB 1.466 42.571 42.059 -1.590 0.000 1.253 80 L HN 0.573 nan 8.230 nan 0.000 0.406 81 D N 4.874 125.148 120.400 -0.211 0.000 2.498 81 D HA 0.534 5.175 4.640 0.001 0.000 0.247 81 D C -1.377 174.815 176.300 -0.179 0.000 1.070 81 D CA -0.064 53.830 54.000 -0.178 0.000 0.842 81 D CB 2.807 43.538 40.800 -0.114 0.000 1.361 81 D HN 0.421 nan 8.370 nan 0.000 0.484 82 L N 3.078 124.203 121.223 -0.164 0.000 2.406 82 L HA 0.327 4.668 4.340 0.001 0.000 0.270 82 L C -0.815 176.002 176.870 -0.088 0.000 0.982 82 L CA -0.531 54.239 54.840 -0.117 0.000 0.843 82 L CB 1.067 43.074 42.059 -0.087 0.000 1.225 82 L HN 0.142 nan 8.230 nan 0.000 0.412 83 N N 2.145 120.801 118.700 -0.074 0.000 2.483 83 N HA 0.230 4.970 4.740 0.001 0.000 0.269 83 N C 0.116 175.605 175.510 -0.034 0.000 1.209 83 N CA -0.021 52.996 53.050 -0.056 0.000 0.969 83 N CB 1.008 39.464 38.487 -0.052 0.000 1.173 83 N HN 0.602 nan 8.380 nan 0.000 0.475 84 S N -1.100 114.582 115.700 -0.029 0.000 3.378 84 S HA -0.126 4.344 4.470 0.001 0.000 0.365 84 S C 0.582 175.178 174.600 -0.006 0.000 0.951 84 S CA 0.319 58.509 58.200 -0.017 0.000 1.274 84 S CB -1.846 61.347 63.200 -0.012 0.000 0.915 84 S HN 0.513 nan 8.310 nan 0.000 0.513 85 V N -0.327 119.583 119.914 -0.007 0.000 3.096 85 V HA 0.795 4.915 4.120 0.001 0.000 0.306 85 V C 0.704 176.810 176.094 0.019 0.000 1.088 85 V CA 0.219 62.527 62.300 0.013 0.000 1.129 85 V CB 1.391 33.218 31.823 0.007 0.000 1.014 85 V HN 0.784 nan 8.190 nan 0.000 0.486 86 T N -1.083 113.493 114.554 0.037 0.000 2.864 86 T HA 0.433 4.783 4.350 0.001 0.000 0.289 86 T C 1.039 175.767 174.700 0.047 0.000 1.082 86 T CA 0.084 62.203 62.100 0.031 0.000 1.009 86 T CB 1.099 69.981 68.868 0.024 0.000 1.234 86 T HN 1.219 nan 8.240 nan 0.000 0.526 87 T N -1.480 113.096 114.554 0.038 0.000 2.946 87 T HA -0.081 4.269 4.350 0.001 0.000 0.271 87 T C 1.301 176.040 174.700 0.065 0.000 1.104 87 T CA 1.063 63.191 62.100 0.047 0.000 1.114 87 T CB -0.531 68.356 68.868 0.031 0.000 0.867 87 T HN 0.610 nan 8.240 nan 0.000 0.513 88 E N 1.324 121.555 120.200 0.052 0.000 2.478 88 E HA -0.037 4.314 4.350 0.001 0.000 0.198 88 E C 1.030 177.722 176.600 0.154 0.000 1.046 88 E CA 0.479 56.902 56.400 0.039 0.000 0.870 88 E CB -0.138 29.552 29.700 -0.017 0.000 0.818 88 E HN 0.659 nan 8.360 nan 0.000 0.527 89 D N 0.171 120.687 120.400 0.194 0.000 2.349 89 D HA 0.008 4.649 4.640 0.001 0.000 0.214 89 D C -0.063 176.431 176.300 0.323 0.000 1.063 89 D CA 0.177 54.357 54.000 0.301 0.000 0.847 89 D CB 0.424 41.357 40.800 0.222 0.000 0.933 89 D HN -0.072 nan 8.370 nan 0.000 0.513 90 T N 1.481 116.186 114.554 0.251 0.000 2.834 90 T HA 0.464 4.815 4.350 0.001 0.000 0.298 90 T C 0.212 175.050 174.700 0.230 0.000 0.966 90 T CA 0.025 62.254 62.100 0.215 0.000 1.141 90 T CB 1.092 70.047 68.868 0.145 0.000 0.905 90 T HN 0.163 nan 8.240 nan 0.000 0.535 91 A N 3.164 126.086 122.820 0.170 0.000 2.456 91 A HA 0.618 4.939 4.320 0.001 0.000 0.294 91 A C -0.567 176.986 177.584 -0.052 0.000 1.057 91 A CA -1.006 51.003 52.037 -0.047 0.000 0.623 91 A CB 0.705 19.435 19.000 -0.451 0.000 1.338 91 A HN 0.541 nan 8.150 nan 0.000 0.464 92 T N 1.493 115.932 114.554 -0.192 0.000 2.744 92 T HA 0.580 4.931 4.350 0.001 0.000 0.291 92 T C -1.251 173.199 174.700 -0.417 0.000 0.957 92 T CA 0.446 62.418 62.100 -0.213 0.000 1.002 92 T CB -0.125 68.603 68.868 -0.233 0.000 0.919 92 T HN 0.329 nan 8.240 nan 0.000 0.468 93 Y N 2.509 122.623 120.300 -0.309 0.000 2.330 93 Y HA 0.521 5.072 4.550 0.001 0.000 0.336 93 Y C -0.311 175.494 175.900 -0.159 0.000 1.036 93 Y CA -1.046 56.979 58.100 -0.125 0.000 1.125 93 Y CB 0.840 39.295 38.460 -0.008 0.000 1.194 93 Y HN 0.564 nan 8.280 nan 0.000 0.469 94 Y N 1.236 121.767 120.300 0.385 0.000 2.462 94 Y HA 0.589 5.139 4.550 0.001 0.000 0.346 94 Y C -0.124 175.864 175.900 0.147 0.000 0.976 94 Y CA -1.627 56.661 58.100 0.313 0.000 1.044 94 Y CB 1.337 40.034 38.460 0.394 0.000 1.230 94 Y HN 0.701 nan 8.280 nan 0.000 0.455 95 c N 0.633 119.227 118.600 -0.009 0.000 2.397 95 c HA 1.051 5.621 4.570 0.001 0.000 0.343 95 c C -0.070 173.846 174.090 -0.290 0.000 1.188 95 c CA -0.745 55.249 56.329 -0.559 0.000 1.992 95 c CB 0.442 42.246 42.510 -1.177 0.000 2.358 95 c HN 1.121 nan 8.230 nan 0.000 0.518 96 A N 2.196 124.813 122.820 -0.339 0.000 2.608 96 A HA 0.729 5.049 4.320 0.001 0.000 0.292 96 A C -0.693 176.781 177.584 -0.182 0.000 1.066 96 A CA -0.637 51.108 52.037 -0.487 0.000 0.676 96 A CB 0.643 18.652 19.000 -1.651 0.000 1.277 96 A HN 1.196 nan 8.150 nan 0.000 0.413 97 N N -0.334 118.293 118.700 -0.121 0.000 2.424 97 N HA 0.201 4.942 4.740 0.001 0.000 0.257 97 N C 0.658 176.031 175.510 -0.229 0.000 1.250 97 N CA -0.263 52.645 53.050 -0.238 0.000 0.946 97 N CB 0.619 38.913 38.487 -0.322 0.000 1.175 97 N HN 0.799 nan 8.380 nan 0.000 0.477 98 W N 1.054 122.112 121.300 -0.402 0.000 2.342 98 W HA -0.169 4.492 4.660 0.001 0.000 0.297 98 W C 1.112 177.457 176.519 -0.290 0.000 1.213 98 W CA 1.345 58.501 57.345 -0.315 0.000 1.251 98 W CB -0.123 29.116 29.460 -0.370 0.000 1.136 98 W HN 0.616 nan 8.180 nan 0.000 0.526 99 D N -0.731 119.596 120.400 -0.123 0.000 2.264 99 D HA -0.032 4.609 4.640 0.001 0.000 0.208 99 D C 2.057 178.201 176.300 -0.261 0.000 0.966 99 D CA 1.967 55.831 54.000 -0.226 0.000 0.864 99 D CB -0.629 40.069 40.800 -0.171 0.000 0.933 99 D HN 0.345 nan 8.370 nan 0.000 0.499 100 G N 1.065 109.721 108.800 -0.239 0.000 2.157 100 G HA2 -0.248 3.713 3.960 0.001 0.000 0.248 100 G HA3 -0.248 3.713 3.960 0.001 0.000 0.248 100 G C 0.688 175.636 174.900 0.080 0.000 0.979 100 G CA 0.446 45.514 45.100 -0.052 0.000 0.650 100 G HN 0.230 nan 8.290 nan 0.000 0.529 101 D N -0.853 119.419 120.400 -0.214 0.000 2.249 101 D HA 0.110 4.750 4.640 0.001 0.000 0.205 101 D C 0.206 176.336 176.300 -0.284 0.000 0.962 101 D CA 0.983 54.765 54.000 -0.363 0.000 0.860 101 D CB 0.143 40.468 40.800 -0.792 0.000 0.955 101 D HN 0.491 nan 8.370 nan 0.000 0.505 102 Y N -0.749 119.624 120.300 0.122 0.000 2.331 102 Y HA 0.381 4.932 4.550 0.001 0.000 0.334 102 Y C -0.528 175.430 175.900 0.097 0.000 0.960 102 Y CA -1.236 56.959 58.100 0.159 0.000 1.130 102 Y CB 0.689 39.228 38.460 0.132 0.000 1.164 102 Y HN -0.227 nan 8.280 nan 0.000 0.458 103 W N 0.824 122.240 121.300 0.195 0.000 2.864 103 W HA 0.733 5.393 4.660 0.001 0.000 0.343 103 W C 0.408 177.008 176.519 0.134 0.000 1.109 103 W CA -1.161 56.260 57.345 0.128 0.000 1.192 103 W CB 1.748 31.235 29.460 0.046 0.000 1.426 103 W HN 0.710 nan 8.180 nan 0.000 0.529 104 G N 0.171 109.186 108.800 0.358 0.000 2.588 104 G HA2 0.289 4.249 3.960 0.001 0.000 0.281 104 G HA3 0.289 4.249 3.960 0.001 0.000 0.281 104 G C 0.448 175.541 174.900 0.322 0.000 1.236 104 G CA -0.450 44.799 45.100 0.248 0.000 0.969 104 G HN 0.622 nan 8.290 nan 0.000 0.504 105 Q N -1.049 118.884 119.800 0.223 0.000 2.432 105 Q HA 0.337 4.678 4.340 0.001 0.000 0.205 105 Q C 0.975 177.119 176.000 0.241 0.000 0.945 105 Q CA 0.497 56.426 55.803 0.211 0.000 0.924 105 Q CB -0.009 28.803 28.738 0.123 0.000 1.016 105 Q HN 1.443 nan 8.270 nan 0.000 0.503 106 G N 0.113 109.031 108.800 0.196 0.000 2.721 106 G HA2 -0.139 3.821 3.960 0.001 0.000 0.686 106 G HA3 -0.139 3.821 3.960 0.001 0.000 0.686 106 G C -0.867 173.966 174.900 -0.111 0.000 1.236 106 G CA -0.180 44.834 45.100 -0.142 0.000 0.786 106 G HN 0.267 nan 8.290 nan 0.000 0.616 107 T N 0.811 115.277 114.554 -0.147 0.000 2.991 107 T HA 0.539 4.890 4.350 0.001 0.000 0.303 107 T C -0.382 174.307 174.700 -0.017 0.000 1.015 107 T CA -0.343 61.732 62.100 -0.042 0.000 1.007 107 T CB 1.150 70.023 68.868 0.009 0.000 1.034 107 T HN 1.635 nan 8.240 nan 0.000 0.446 108 L N 6.452 127.671 121.223 -0.008 0.000 2.367 108 L HA 0.709 5.049 4.340 0.001 0.000 0.275 108 L C -0.971 175.927 176.870 0.048 0.000 1.129 108 L CA 0.196 55.054 54.840 0.030 0.000 0.839 108 L CB 0.764 42.833 42.059 0.018 0.000 1.133 108 L HN 0.462 nan 8.230 nan 0.000 0.453 109 V N 4.430 124.408 119.914 0.107 0.000 2.444 109 V HA 0.466 4.586 4.120 0.001 0.000 0.294 109 V C -0.032 176.112 176.094 0.083 0.000 1.022 109 V CA -0.524 61.800 62.300 0.041 0.000 0.850 109 V CB 1.704 33.469 31.823 -0.096 0.000 0.992 109 V HN 0.855 nan 8.190 nan 0.000 0.426 110 T N 4.349 118.928 114.554 0.041 0.000 2.794 110 T HA 0.521 4.871 4.350 0.001 0.000 0.280 110 T C -0.246 174.474 174.700 0.033 0.000 0.987 110 T CA -0.365 61.765 62.100 0.050 0.000 0.993 110 T CB 1.638 70.527 68.868 0.036 0.000 0.939 110 T HN 0.338 nan 8.240 nan 0.000 0.449 111 V N 3.407 123.350 119.914 0.047 0.000 2.333 111 V HA 0.654 4.774 4.120 0.001 0.000 0.274 111 V C 0.157 176.267 176.094 0.026 0.000 1.028 111 V CA -0.360 61.958 62.300 0.031 0.000 0.851 111 V CB 1.061 32.911 31.823 0.045 0.000 1.000 111 V HN 0.911 nan 8.190 nan 0.000 0.456 112 S N 3.309 119.017 115.700 0.014 0.000 2.546 112 S HA 0.669 5.139 4.470 0.001 0.000 0.274 112 S C 0.910 175.513 174.600 0.005 0.000 1.121 112 S CA 0.158 58.365 58.200 0.012 0.000 0.887 112 S CB 2.087 65.294 63.200 0.012 0.000 1.094 112 S HN 0.914 nan 8.310 nan 0.000 0.474 113 A N 2.345 125.168 122.820 0.005 0.000 2.178 113 A HA 0.475 4.795 4.320 0.001 0.000 0.218 113 A C 1.083 178.667 177.584 -0.001 0.000 1.157 113 A CA 1.452 53.489 52.037 0.001 0.000 0.689 113 A CB -0.728 18.273 19.000 0.002 0.000 0.787 113 A HN 1.197 nan 8.150 nan 0.000 0.465 114 A N 0.000 122.820 122.820 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 -0.001 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