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 1uac_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 0.000 176.211 176.300 -0.148 0.000 2.045 1 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 V N 1.871 121.561 119.914 -0.374 0.000 2.583 2 V HA 0.338 4.459 4.120 0.001 0.000 0.287 2 V C -0.106 175.762 176.094 -0.376 0.000 1.051 2 V CA 0.183 62.185 62.300 -0.498 0.000 1.010 2 V CB 1.194 32.471 31.823 -0.911 0.000 0.988 2 V HN 0.358 nan 8.190 nan 0.000 0.478 3 Q N 4.765 124.468 119.800 -0.163 0.000 2.271 3 Q HA 0.639 4.980 4.340 0.001 0.000 0.268 3 Q C -1.942 174.050 176.000 -0.013 0.000 1.021 3 Q CA -0.931 54.848 55.803 -0.040 0.000 0.802 3 Q CB 2.336 31.066 28.738 -0.013 0.000 1.282 3 Q HN 0.400 nan 8.270 nan 0.000 0.431 4 L N 1.778 123.031 121.223 0.050 0.000 2.334 4 L HA 0.614 4.955 4.340 0.001 0.000 0.272 4 L C -0.478 176.406 176.870 0.023 0.000 1.020 4 L CA -0.412 54.439 54.840 0.019 0.000 0.812 4 L CB 1.692 43.791 42.059 0.066 0.000 1.264 4 L HN 0.729 nan 8.230 nan 0.000 0.439 5 Q N 0.781 120.565 119.800 -0.026 0.000 2.280 5 Q HA 0.483 4.824 4.340 0.001 0.000 0.259 5 Q C -1.680 174.309 176.000 -0.017 0.000 0.964 5 Q CA -0.492 55.311 55.803 -0.001 0.000 0.844 5 Q CB 1.603 30.340 28.738 -0.002 0.000 1.334 5 Q HN 0.543 nan 8.270 nan 0.000 0.423 6 E N 1.011 121.230 120.200 0.031 0.000 2.313 6 E HA 0.746 5.097 4.350 0.001 0.000 0.272 6 E C -0.777 175.856 176.600 0.055 0.000 1.038 6 E CA -0.310 56.138 56.400 0.080 0.000 0.863 6 E CB 1.514 31.314 29.700 0.167 0.000 1.060 6 E HN 0.592 nan 8.360 nan 0.000 0.402 7 S N 0.122 115.857 115.700 0.058 0.000 2.607 7 S HA 0.946 5.416 4.470 0.001 0.000 0.273 7 S C -0.105 174.502 174.600 0.012 0.000 1.148 7 S CA -0.452 57.764 58.200 0.028 0.000 0.833 7 S CB 2.014 65.228 63.200 0.022 0.000 1.130 7 S HN 0.937 nan 8.310 nan 0.000 0.470 8 G N 0.535 109.326 108.800 -0.016 0.000 2.361 8 G HA2 0.419 4.379 3.960 0.001 0.000 0.305 8 G HA3 0.419 4.379 3.960 0.001 0.000 0.305 8 G C -3.411 171.455 174.900 -0.056 0.000 1.367 8 G CA -0.619 44.453 45.100 -0.047 0.000 0.951 8 G HN 0.777 nan 8.290 nan 0.000 0.615 9 P HA 0.348 nan 4.420 nan 0.000 0.269 9 P C 0.378 177.638 177.300 -0.067 0.000 1.217 9 P CA -0.016 63.047 63.100 -0.062 0.000 0.783 9 P CB 1.062 32.722 31.700 -0.067 0.000 0.898 10 S N -0.659 115.014 115.700 -0.045 0.000 2.559 10 S HA 0.173 4.644 4.470 0.001 0.000 0.226 10 S C 0.231 174.817 174.600 -0.024 0.000 1.030 10 S CA -0.039 58.142 58.200 -0.032 0.000 0.956 10 S CB 0.160 63.351 63.200 -0.016 0.000 0.900 10 S HN 0.203 nan 8.310 nan 0.000 0.510 11 L N 2.733 123.938 121.223 -0.029 0.000 2.346 11 L HA 0.680 5.021 4.340 0.001 0.000 0.276 11 L C -0.479 176.370 176.870 -0.036 0.000 1.006 11 L CA -1.016 53.810 54.840 -0.023 0.000 0.817 11 L CB 1.579 43.629 42.059 -0.016 0.000 1.272 11 L HN 0.068 nan 8.230 nan 0.000 0.421 12 V N 0.210 120.105 119.914 -0.031 0.000 2.841 12 V HA 0.704 4.825 4.120 0.001 0.000 0.310 12 V C -0.561 175.520 176.094 -0.020 0.000 1.090 12 V CA -1.017 61.261 62.300 -0.038 0.000 0.930 12 V CB 2.077 33.868 31.823 -0.054 0.000 1.014 12 V HN 0.660 nan 8.190 nan 0.000 0.425 13 K N 2.832 123.218 120.400 -0.022 0.000 2.156 13 K HA 0.653 4.973 4.320 0.001 0.000 0.250 13 K C -2.828 173.766 176.600 -0.010 0.000 0.955 13 K CA -2.105 54.175 56.287 -0.012 0.000 0.855 13 K CB 2.012 34.504 32.500 -0.013 0.000 1.101 13 K HN 0.475 nan 8.250 nan 0.000 0.434 14 P HA -0.092 nan 4.420 nan 0.000 0.264 14 P C -0.325 176.970 177.300 -0.007 0.000 1.179 14 P CA 0.750 63.850 63.100 -0.000 0.000 0.763 14 P CB 0.490 32.192 31.700 0.004 0.000 0.806 15 S N -1.368 114.327 115.700 -0.008 0.000 2.981 15 S HA -0.243 4.228 4.470 0.001 0.000 0.274 15 S C 0.466 175.053 174.600 -0.022 0.000 1.297 15 S CA 1.593 59.785 58.200 -0.013 0.000 1.266 15 S CB -1.684 61.510 63.200 -0.011 0.000 1.542 15 S HN 0.848 nan 8.310 nan 0.000 0.674 16 Q N 0.697 120.482 119.800 -0.026 0.000 2.227 16 Q HA 0.598 4.938 4.340 0.001 0.000 0.245 16 Q C -0.492 175.477 176.000 -0.051 0.000 0.926 16 Q CA -0.424 55.357 55.803 -0.038 0.000 0.895 16 Q CB 0.896 29.611 28.738 -0.038 0.000 1.230 16 Q HN 0.175 nan 8.270 nan 0.000 0.450 17 T N 3.561 118.077 114.554 -0.064 0.000 2.761 17 T HA 0.293 4.644 4.350 0.001 0.000 0.296 17 T C -0.366 174.266 174.700 -0.113 0.000 0.934 17 T CA -0.589 61.459 62.100 -0.086 0.000 1.091 17 T CB 0.216 69.031 68.868 -0.088 0.000 0.896 17 T HN 0.526 nan 8.240 nan 0.000 0.515 18 L N 3.100 124.235 121.223 -0.147 0.000 2.290 18 L HA 0.672 5.013 4.340 0.001 0.000 0.284 18 L C -0.259 176.457 176.870 -0.257 0.000 1.078 18 L CA 0.114 54.829 54.840 -0.210 0.000 0.815 18 L CB 0.908 42.809 42.059 -0.263 0.000 1.162 18 L HN 0.386 nan 8.230 nan 0.000 0.435 19 S N 5.309 120.869 115.700 -0.234 0.000 2.502 19 S HA 0.850 5.321 4.470 0.001 0.000 0.304 19 S C -0.836 173.623 174.600 -0.234 0.000 1.097 19 S CA -0.445 57.619 58.200 -0.227 0.000 1.045 19 S CB 1.345 64.450 63.200 -0.159 0.000 1.019 19 S HN 0.559 nan 8.310 nan 0.000 0.481 20 L N 2.548 123.604 121.223 -0.279 0.000 2.371 20 L HA 0.703 5.044 4.340 0.001 0.000 0.262 20 L C 0.358 177.250 176.870 0.035 0.000 1.006 20 L CA -0.324 54.394 54.840 -0.204 0.000 0.818 20 L CB 2.114 43.916 42.059 -0.428 0.000 1.354 20 L HN 0.792 nan 8.230 nan 0.000 0.415 21 T N -1.781 112.874 114.554 0.168 0.000 2.912 21 T HA 0.599 4.950 4.350 0.001 0.000 0.288 21 T C -0.705 174.087 174.700 0.153 0.000 1.030 21 T CA -0.677 61.576 62.100 0.255 0.000 1.020 21 T CB 1.566 70.601 68.868 0.278 0.000 1.056 21 T HN 0.662 nan 8.240 nan 0.000 0.480 22 c N 2.853 121.358 118.600 -0.159 0.000 2.344 22 c HA 0.708 5.279 4.570 0.001 0.000 0.326 22 c C -0.002 173.828 174.090 -0.433 0.000 1.201 22 c CA -0.379 55.682 56.329 -0.447 0.000 1.410 22 c CB -0.267 41.564 42.510 -1.133 0.000 2.070 22 c HN 0.979 nan 8.230 nan 0.000 0.445 23 S N 4.100 119.652 115.700 -0.246 0.000 2.452 23 S HA 0.508 4.979 4.470 0.001 0.000 0.284 23 S C -0.228 174.256 174.600 -0.194 0.000 1.171 23 S CA -0.412 57.675 58.200 -0.189 0.000 1.064 23 S CB 1.179 64.319 63.200 -0.101 0.000 0.967 23 S HN 0.664 nan 8.310 nan 0.000 0.484 24 V N 3.975 123.750 119.914 -0.231 0.000 2.427 24 V HA 0.480 4.601 4.120 0.001 0.000 0.286 24 V C 0.297 176.296 176.094 -0.158 0.000 1.034 24 V CA -0.420 61.732 62.300 -0.248 0.000 0.893 24 V CB 1.821 33.362 31.823 -0.469 0.000 0.982 24 V HN 0.848 nan 8.190 nan 0.000 0.452 25 T N 2.877 117.363 114.554 -0.113 0.000 2.856 25 T HA 0.634 4.985 4.350 0.001 0.000 0.283 25 T C 0.812 175.466 174.700 -0.075 0.000 1.008 25 T CA 0.499 62.551 62.100 -0.080 0.000 0.997 25 T CB 1.488 70.320 68.868 -0.060 0.000 0.992 25 T HN 1.284 nan 8.240 nan 0.000 0.454 26 G N 2.134 110.900 108.800 -0.056 0.000 2.175 26 G HA2 -0.137 3.824 3.960 0.001 0.000 0.244 26 G HA3 -0.137 3.824 3.960 0.001 0.000 0.244 26 G C -0.240 174.645 174.900 -0.025 0.000 0.982 26 G CA 0.309 45.379 45.100 -0.051 0.000 0.641 26 G HN 0.858 nan 8.290 nan 0.000 0.527 27 D N -1.344 119.052 120.400 -0.007 0.000 2.710 27 D HA 0.530 5.170 4.640 0.001 0.000 0.276 27 D C -0.239 176.077 176.300 0.026 0.000 1.267 27 D CA 0.488 54.509 54.000 0.036 0.000 0.772 27 D CB 0.778 41.642 40.800 0.107 0.000 1.299 27 D HN 0.349 nan 8.370 nan 0.000 0.421 28 S N 0.446 116.174 115.700 0.046 0.000 2.548 28 S HA 0.245 4.716 4.470 0.001 0.000 0.277 28 S C 1.915 176.559 174.600 0.073 0.000 1.315 28 S CA -0.428 57.788 58.200 0.027 0.000 1.050 28 S CB 0.104 63.321 63.200 0.028 0.000 0.918 28 S HN 0.413 nan 8.310 nan 0.000 0.497 29 I N 3.151 123.685 120.570 -0.060 0.000 2.361 29 I HA -0.041 4.130 4.170 0.001 0.000 0.251 29 I C 2.214 178.465 176.117 0.224 0.000 1.133 29 I CA 1.634 62.871 61.300 -0.105 0.000 1.413 29 I CB -1.437 36.280 38.000 -0.471 0.000 1.073 29 I HN 0.740 nan 8.210 nan 0.000 0.424 30 T N -2.015 112.584 114.554 0.076 0.000 3.155 30 T HA 0.021 4.372 4.350 0.001 0.000 0.264 30 T C 1.424 176.134 174.700 0.017 0.000 1.160 30 T CA 1.108 63.224 62.100 0.026 0.000 1.075 30 T CB -0.457 68.397 68.868 -0.023 0.000 0.921 30 T HN 0.362 nan 8.240 nan 0.000 0.533 31 S N 0.444 116.210 115.700 0.110 0.000 2.568 31 S HA 0.290 4.760 4.470 0.001 0.000 0.232 31 S C -0.234 174.400 174.600 0.057 0.000 0.975 31 S CA -0.642 57.594 58.200 0.059 0.000 0.949 31 S CB 0.097 63.335 63.200 0.062 0.000 0.829 31 S HN 0.633 nan 8.310 nan 0.000 0.479 32 D N -0.808 119.676 120.400 0.141 0.000 2.768 32 D HA 0.267 4.907 4.640 0.001 0.000 0.327 32 D C -1.857 174.256 176.300 -0.311 0.000 1.302 32 D CA -0.375 53.480 54.000 -0.242 0.000 0.897 32 D CB 1.052 41.488 40.800 -0.606 0.000 1.420 32 D HN -0.080 nan 8.370 nan 0.000 0.494 33 Y N -0.074 119.735 120.300 -0.818 0.000 2.342 33 Y HA 0.473 5.024 4.550 0.002 0.000 0.334 33 Y C -0.343 175.075 175.900 -0.804 0.000 1.067 33 Y CA -1.081 56.672 58.100 -0.578 0.000 1.128 33 Y CB 0.860 39.008 38.460 -0.519 0.000 1.200 33 Y HN 0.158 nan 8.280 nan 0.000 0.464 34 W N 0.940 122.236 121.300 -0.006 0.000 2.785 34 W HA 0.689 5.350 4.660 0.001 0.000 0.333 34 W C -0.494 175.934 176.519 -0.151 0.000 1.062 34 W CA -0.502 56.671 57.345 -0.286 0.000 1.233 34 W CB 1.938 30.757 29.460 -1.068 0.000 1.413 34 W HN 0.260 nan 8.180 nan 0.000 0.489 35 S N 0.874 116.646 115.700 0.121 0.000 2.607 35 S HA 0.568 5.039 4.470 0.001 0.000 0.303 35 S C -1.685 172.855 174.600 -0.101 0.000 1.086 35 S CA -0.763 57.494 58.200 0.094 0.000 0.995 35 S CB 1.336 64.483 63.200 -0.089 0.000 1.084 35 S HN 0.426 nan 8.310 nan 0.000 0.507 36 W N 1.411 122.755 121.300 0.074 0.000 2.532 36 W HA 0.677 5.339 4.660 0.002 0.000 0.321 36 W C -1.047 175.382 176.519 -0.150 0.000 1.037 36 W CA -0.380 56.996 57.345 0.052 0.000 1.220 36 W CB 0.922 30.489 29.460 0.180 0.000 1.361 36 W HN 0.337 nan 8.180 nan 0.000 0.468 37 I N 4.099 124.761 120.570 0.154 0.000 2.545 37 I HA 0.501 4.672 4.170 0.001 0.000 0.292 37 I C -0.186 176.044 176.117 0.188 0.000 1.040 37 I CA -1.098 60.232 61.300 0.050 0.000 1.068 37 I CB 1.773 39.760 38.000 -0.022 0.000 1.251 37 I HN 0.372 nan 8.210 nan 0.000 0.424 38 R N 4.108 124.603 120.500 -0.007 0.000 2.807 38 R HA 0.695 5.036 4.340 0.001 0.000 0.276 38 R C -1.122 175.009 176.300 -0.283 0.000 0.979 38 R CA -1.061 54.861 56.100 -0.297 0.000 0.928 38 R CB 2.095 31.872 30.300 -0.872 0.000 1.191 38 R HN 0.435 nan 8.270 nan 0.000 0.471 39 K N 3.118 123.364 120.400 -0.255 0.000 2.394 39 K HA 0.271 4.591 4.320 0.001 0.000 0.260 39 K C -1.160 175.269 176.600 -0.285 0.000 0.967 39 K CA -0.608 55.592 56.287 -0.145 0.000 0.855 39 K CB 0.775 33.350 32.500 0.124 0.000 1.101 39 K HN 0.426 nan 8.250 nan 0.000 0.433 40 F N 3.827 123.775 119.950 -0.003 0.000 2.390 40 F HA 0.243 4.771 4.527 0.002 0.000 0.307 40 F C -1.018 174.791 175.800 0.015 0.000 1.227 40 F CA -1.964 56.034 58.000 -0.003 0.000 1.179 40 F CB -0.087 38.916 39.000 0.005 0.000 1.280 40 F HN 0.535 nan 8.300 nan 0.000 0.548 41 P HA -0.067 nan 4.420 nan 0.000 0.219 41 P C 1.094 178.459 177.300 0.110 0.000 1.146 41 P CA 1.256 64.431 63.100 0.125 0.000 0.808 41 P CB -0.050 31.708 31.700 0.097 0.000 0.779 42 G N -0.488 108.386 108.800 0.122 0.000 3.375 42 G HA2 -0.065 3.896 3.960 0.001 0.000 0.247 42 G HA3 -0.065 3.896 3.960 0.001 0.000 0.247 42 G C -0.090 174.857 174.900 0.078 0.000 1.343 42 G CA -0.339 44.807 45.100 0.077 0.000 1.368 42 G HN 0.243 nan 8.290 nan 0.000 0.549 43 N N -0.456 118.294 118.700 0.084 0.000 2.686 43 N HA -0.209 4.532 4.740 0.001 0.000 0.261 43 N C 0.327 175.896 175.510 0.098 0.000 1.001 43 N CA 0.418 53.512 53.050 0.074 0.000 0.764 43 N CB -0.391 38.120 38.487 0.041 0.000 0.898 43 N HN 0.546 nan 8.380 nan 0.000 0.544 44 R N 1.714 122.314 120.500 0.166 0.000 2.371 44 R HA 0.372 4.713 4.340 0.001 0.000 0.312 44 R C -0.860 175.601 176.300 0.267 0.000 0.980 44 R CA -0.604 55.627 56.100 0.219 0.000 0.867 44 R CB 0.616 31.069 30.300 0.255 0.000 1.163 44 R HN 0.139 nan 8.270 nan 0.000 0.492 45 L N 2.983 124.311 121.223 0.175 0.000 2.350 45 L HA 0.392 4.733 4.340 0.001 0.000 0.275 45 L C 0.216 177.214 176.870 0.213 0.000 1.099 45 L CA -0.032 54.902 54.840 0.155 0.000 0.808 45 L CB 1.290 43.425 42.059 0.125 0.000 1.149 45 L HN 0.598 nan 8.230 nan 0.000 0.442 46 E N 1.952 122.267 120.200 0.191 0.000 2.224 46 E HA 0.193 4.544 4.350 0.001 0.000 0.265 46 E C -1.686 175.048 176.600 0.224 0.000 0.878 46 E CA -0.824 55.724 56.400 0.247 0.000 0.759 46 E CB 1.431 31.337 29.700 0.344 0.000 1.164 46 E HN 0.442 nan 8.360 nan 0.000 0.414 47 Y N 5.299 125.700 120.300 0.169 0.000 2.486 47 Y HA 0.090 4.641 4.550 0.001 0.000 0.348 47 Y C 1.065 177.104 175.900 0.231 0.000 1.000 47 Y CA 0.416 58.624 58.100 0.180 0.000 1.253 47 Y CB 0.611 39.159 38.460 0.146 0.000 1.140 47 Y HN 0.694 nan 8.280 nan 0.000 0.526 48 M N 3.302 123.049 119.600 0.245 0.000 2.248 48 M HA 0.217 4.698 4.480 0.001 0.000 0.265 48 M C 0.982 177.573 176.300 0.484 0.000 1.079 48 M CA 1.163 56.666 55.300 0.338 0.000 1.150 48 M CB 0.125 32.901 32.600 0.292 0.000 1.366 48 M HN 0.772 nan 8.290 nan 0.000 0.433 49 G N -0.749 108.397 108.800 0.577 0.000 2.316 49 G HA2 0.388 4.349 3.960 0.001 0.000 0.296 49 G HA3 0.388 4.349 3.960 0.001 0.000 0.296 49 G C -2.195 173.158 174.900 0.755 0.000 1.399 49 G CA -0.907 44.617 45.100 0.706 0.000 0.833 49 G HN 0.279 nan 8.290 nan 0.000 0.565 50 Y N -2.242 118.377 120.300 0.532 0.000 2.677 50 Y HA 0.863 5.413 4.550 0.001 0.000 0.334 50 Y C -0.865 175.227 175.900 0.320 0.000 1.154 50 Y CA -1.770 56.581 58.100 0.420 0.000 1.070 50 Y CB 1.452 40.188 38.460 0.460 0.000 1.294 50 Y HN 0.657 nan 8.280 nan 0.000 0.475 51 V N 1.636 121.723 119.914 0.288 0.000 2.638 51 V HA 0.558 4.679 4.120 0.001 0.000 0.306 51 V C -0.363 175.753 176.094 0.036 0.000 1.052 51 V CA -0.738 61.617 62.300 0.091 0.000 0.885 51 V CB 1.433 33.315 31.823 0.098 0.000 0.999 51 V HN 0.988 nan 8.190 nan 0.000 0.424 52 S N 2.076 117.669 115.700 -0.178 0.000 2.646 52 S HA 0.257 4.728 4.470 0.001 0.000 0.273 52 S C 1.583 176.018 174.600 -0.275 0.000 1.168 52 S CA -0.054 57.782 58.200 -0.607 0.000 1.013 52 S CB 1.156 63.879 63.200 -0.795 0.000 1.098 52 S HN 0.938 nan 8.310 nan 0.000 0.544 53 S N 0.553 116.072 115.700 -0.301 0.000 2.365 53 S HA -0.146 4.325 4.470 0.001 0.000 0.225 53 S C 0.832 175.146 174.600 -0.477 0.000 1.039 53 S CA 1.595 59.588 58.200 -0.345 0.000 1.033 53 S CB -0.671 62.194 63.200 -0.559 0.000 0.887 53 S HN 0.620 nan 8.310 nan 0.000 0.447 54 F N 1.885 121.822 119.950 -0.022 0.000 2.668 54 F HA 0.523 5.051 4.527 0.001 0.000 0.297 54 F C 1.706 177.492 175.800 -0.023 0.000 1.124 54 F CA -0.106 57.886 58.000 -0.012 0.000 1.353 54 F CB 0.130 39.119 39.000 -0.019 0.000 0.992 54 F HN 0.389 nan 8.300 nan 0.000 0.524 55 G N 0.172 109.011 108.800 0.066 0.000 2.157 55 G HA2 -0.286 3.674 3.960 0.001 0.000 0.248 55 G HA3 -0.286 3.674 3.960 0.001 0.000 0.248 55 G C 0.381 175.279 174.900 -0.003 0.000 0.979 55 G CA 0.191 45.321 45.100 0.050 0.000 0.650 55 G HN 0.423 nan 8.290 nan 0.000 0.529 56 S N 0.962 116.641 115.700 -0.036 0.000 2.549 56 S HA 0.608 5.078 4.470 0.001 0.000 0.279 56 S C 0.763 175.218 174.600 -0.240 0.000 1.321 56 S CA 1.019 59.134 58.200 -0.143 0.000 1.054 56 S CB 0.550 63.678 63.200 -0.120 0.000 0.899 56 S HN 1.291 nan 8.310 nan 0.000 0.497 57 T N 2.120 116.407 114.554 -0.445 0.000 2.912 57 T HA 0.728 5.079 4.350 0.001 0.000 0.288 57 T C -1.003 173.103 174.700 -0.991 0.000 1.030 57 T CA -0.671 61.087 62.100 -0.569 0.000 1.020 57 T CB 0.874 69.356 68.868 -0.643 0.000 1.056 57 T HN 0.379 nan 8.240 nan 0.000 0.480 58 F N 1.527 121.009 119.950 -0.781 0.000 2.499 58 F HA 0.528 5.055 4.527 0.001 0.000 0.333 58 F C -1.050 174.588 175.800 -0.269 0.000 1.138 58 F CA -1.209 56.450 58.000 -0.567 0.000 0.945 58 F CB 1.347 39.981 39.000 -0.611 0.000 1.181 58 F HN 0.514 nan 8.300 nan 0.000 0.435 59 Y N 1.233 121.623 120.300 0.150 0.000 2.387 59 Y HA 0.313 4.864 4.550 0.001 0.000 0.336 59 Y C 0.439 176.458 175.900 0.198 0.000 1.067 59 Y CA -1.952 56.256 58.100 0.179 0.000 1.114 59 Y CB 0.906 39.431 38.460 0.108 0.000 1.208 59 Y HN 0.450 nan 8.280 nan 0.000 0.458 60 N N 3.920 122.864 118.700 0.405 0.000 2.468 60 N HA 0.069 4.810 4.740 0.001 0.000 0.265 60 N C -1.948 173.699 175.510 0.229 0.000 1.199 60 N CA -1.338 51.891 53.050 0.298 0.000 0.928 60 N CB 1.197 39.864 38.487 0.300 0.000 1.059 60 N HN 0.332 nan 8.380 nan 0.000 0.467 61 P HA -0.117 nan 4.420 nan 0.000 0.222 61 P C 0.911 178.283 177.300 0.120 0.000 1.142 61 P CA 1.073 64.255 63.100 0.138 0.000 0.788 61 P CB 0.114 31.882 31.700 0.114 0.000 0.767 62 S N -1.730 114.051 115.700 0.134 0.000 2.660 62 S HA 0.003 4.474 4.470 0.001 0.000 0.223 62 S C 1.297 175.966 174.600 0.115 0.000 0.963 62 S CA 0.293 58.564 58.200 0.117 0.000 0.932 62 S CB -0.769 62.512 63.200 0.135 0.000 0.775 62 S HN -0.053 nan 8.310 nan 0.000 0.531 63 L N 1.209 122.499 121.223 0.111 0.000 2.700 63 L HA 0.428 4.769 4.340 0.001 0.000 0.234 63 L C 0.758 177.660 176.870 0.053 0.000 1.156 63 L CA 0.317 55.212 54.840 0.091 0.000 0.946 63 L CB -1.024 41.087 42.059 0.086 0.000 1.216 63 L HN 0.300 nan 8.230 nan 0.000 0.493 64 K N -1.345 119.087 120.400 0.052 0.000 3.274 64 K HA -0.265 4.056 4.320 0.001 0.000 0.300 64 K C 0.906 177.516 176.600 0.017 0.000 1.230 64 K CA 0.745 57.052 56.287 0.034 0.000 0.884 64 K CB -2.143 30.376 32.500 0.031 0.000 1.242 64 K HN 0.244 nan 8.250 nan 0.000 0.467 65 S N -1.691 114.017 115.700 0.014 0.000 2.857 65 S HA -0.228 4.242 4.470 0.001 0.000 0.268 65 S C 0.849 175.417 174.600 -0.054 0.000 1.297 65 S CA 1.692 59.887 58.200 -0.007 0.000 1.280 65 S CB -0.585 62.618 63.200 0.005 0.000 1.562 65 S HN 0.581 nan 8.310 nan 0.000 0.661 66 R N 0.291 120.757 120.500 -0.056 0.000 2.325 66 R HA 0.395 4.736 4.340 0.001 0.000 0.214 66 R C 0.686 176.907 176.300 -0.132 0.000 0.961 66 R CA 0.426 56.482 56.100 -0.073 0.000 1.086 66 R CB -0.011 30.265 30.300 -0.039 0.000 1.037 66 R HN 0.611 nan 8.270 nan 0.000 0.493 67 I N -0.534 119.900 120.570 -0.227 0.000 2.648 67 I HA 0.337 4.508 4.170 0.001 0.000 0.304 67 I C -0.891 174.909 176.117 -0.528 0.000 1.009 67 I CA -0.661 60.432 61.300 -0.345 0.000 1.114 67 I CB 2.157 39.940 38.000 -0.361 0.000 1.293 67 I HN -0.108 nan 8.210 nan 0.000 0.449 68 S N 6.373 121.855 115.700 -0.362 0.000 2.546 68 S HA 0.666 5.136 4.470 0.001 0.000 0.272 68 S C -1.212 173.432 174.600 0.074 0.000 1.140 68 S CA -0.563 57.536 58.200 -0.167 0.000 0.920 68 S CB 1.161 64.337 63.200 -0.041 0.000 1.083 68 S HN 0.469 nan 8.310 nan 0.000 0.476 69 I N 3.364 124.144 120.570 0.350 0.000 2.468 69 I HA 0.348 4.519 4.170 0.001 0.000 0.284 69 I C 0.183 176.540 176.117 0.399 0.000 1.038 69 I CA -0.357 61.214 61.300 0.451 0.000 1.083 69 I CB 2.032 40.418 38.000 0.643 0.000 1.223 69 I HN 0.571 nan 8.210 nan 0.000 0.443 70 T N 5.943 120.732 114.554 0.392 0.000 2.919 70 T HA 0.774 5.124 4.350 0.001 0.000 0.282 70 T C -0.716 174.223 174.700 0.399 0.000 1.020 70 T CA -0.542 61.770 62.100 0.353 0.000 0.994 70 T CB 1.468 70.528 68.868 0.321 0.000 1.180 70 T HN 0.769 nan 8.240 nan 0.000 0.566 71 R N 1.027 121.721 120.500 0.324 0.000 2.692 71 R HA 0.494 4.834 4.340 0.001 0.000 0.269 71 R C -2.263 174.172 176.300 0.226 0.000 1.030 71 R CA -0.833 55.379 56.100 0.187 0.000 0.882 71 R CB 1.102 31.455 30.300 0.088 0.000 1.250 71 R HN 0.540 nan 8.270 nan 0.000 0.465 72 D N 0.816 121.299 120.400 0.139 0.000 2.454 72 D HA 0.251 4.892 4.640 0.001 0.000 0.247 72 D C 0.124 176.445 176.300 0.035 0.000 1.129 72 D CA -0.404 53.681 54.000 0.142 0.000 0.877 72 D CB 1.999 42.941 40.800 0.236 0.000 1.082 72 D HN 0.515 nan 8.370 nan 0.000 0.537 73 T N 0.869 115.440 114.554 0.029 0.000 2.788 73 T HA -0.152 4.198 4.350 0.001 0.000 0.268 73 T C 1.912 176.609 174.700 -0.005 0.000 1.044 73 T CA 1.855 63.953 62.100 -0.003 0.000 1.139 73 T CB 0.040 68.915 68.868 0.012 0.000 0.867 73 T HN 0.528 nan 8.240 nan 0.000 0.454 74 S N 1.143 116.853 115.700 0.017 0.000 2.423 74 S HA -0.024 4.447 4.470 0.001 0.000 0.231 74 S C 1.750 176.353 174.600 0.005 0.000 1.014 74 S CA 0.825 59.033 58.200 0.013 0.000 0.965 74 S CB -0.253 62.962 63.200 0.024 0.000 0.785 74 S HN 0.463 nan 8.310 nan 0.000 0.495 75 K N 0.581 120.987 120.400 0.009 0.000 2.374 75 K HA 0.217 4.538 4.320 0.001 0.000 0.196 75 K C 0.152 176.723 176.600 -0.048 0.000 1.023 75 K CA 0.168 56.455 56.287 -0.000 0.000 1.103 75 K CB -0.090 32.436 32.500 0.044 0.000 0.848 75 K HN 0.328 nan 8.250 nan 0.000 0.528 76 N N 2.344 120.999 118.700 -0.075 0.000 2.735 76 N HA -0.192 4.549 4.740 0.001 0.000 0.248 76 N C -1.315 174.078 175.510 -0.195 0.000 1.083 76 N CA 0.857 53.825 53.050 -0.137 0.000 0.703 76 N CB -0.770 37.646 38.487 -0.118 0.000 1.005 76 N HN 0.341 nan 8.380 nan 0.000 0.550 77 Q N -0.268 119.410 119.800 -0.203 0.000 2.348 77 Q HA 0.627 4.967 4.340 0.001 0.000 0.271 77 Q C -0.769 174.960 176.000 -0.450 0.000 1.067 77 Q CA -0.967 54.627 55.803 -0.347 0.000 0.839 77 Q CB 1.855 30.395 28.738 -0.330 0.000 1.354 77 Q HN 0.391 nan 8.270 nan 0.000 0.447 78 Y N -1.553 118.320 120.300 -0.713 0.000 2.588 78 Y HA 0.716 5.267 4.550 0.001 0.000 0.343 78 Y C -1.904 173.743 175.900 -0.422 0.000 1.065 78 Y CA -1.257 56.485 58.100 -0.597 0.000 1.038 78 Y CB 1.081 39.398 38.460 -0.238 0.000 1.297 78 Y HN 0.521 nan 8.280 nan 0.000 0.467 79 Y N 2.135 122.677 120.300 0.402 0.000 2.545 79 Y HA 0.668 5.219 4.550 0.002 0.000 0.348 79 Y C -1.226 174.836 175.900 0.270 0.000 1.002 79 Y CA -1.350 56.925 58.100 0.290 0.000 1.039 79 Y CB 2.167 40.696 38.460 0.115 0.000 1.271 79 Y HN 0.788 nan 8.280 nan 0.000 0.467 80 L N 2.636 123.797 121.223 -0.103 0.000 2.333 80 L HA 0.670 5.011 4.340 0.001 0.000 0.280 80 L C -1.465 175.201 176.870 -0.341 0.000 1.004 80 L CA -0.230 54.265 54.840 -0.575 0.000 0.820 80 L CB 1.275 42.312 42.059 -1.703 0.000 1.247 80 L HN 0.565 nan 8.230 nan 0.000 0.416 81 D N 5.148 125.418 120.400 -0.217 0.000 2.481 81 D HA 0.400 5.041 4.640 0.001 0.000 0.246 81 D C -1.408 174.783 176.300 -0.181 0.000 1.109 81 D CA -0.016 53.878 54.000 -0.178 0.000 0.845 81 D CB 2.365 43.101 40.800 -0.106 0.000 1.160 81 D HN 0.487 nan 8.370 nan 0.000 0.534 82 L N 3.917 125.032 121.223 -0.180 0.000 2.401 82 L HA 0.345 4.685 4.340 0.001 0.000 0.263 82 L C -0.622 176.189 176.870 -0.098 0.000 1.004 82 L CA -0.571 54.187 54.840 -0.137 0.000 0.881 82 L CB 0.644 42.622 42.059 -0.135 0.000 1.219 82 L HN 0.082 nan 8.230 nan 0.000 0.441 83 N N 2.071 120.722 118.700 -0.082 0.000 2.416 83 N HA 0.089 4.830 4.740 0.001 0.000 0.246 83 N C 0.353 175.839 175.510 -0.039 0.000 1.260 83 N CA 0.460 53.474 53.050 -0.060 0.000 0.897 83 N CB 0.655 39.109 38.487 -0.055 0.000 1.110 83 N HN 0.625 nan 8.380 nan 0.000 0.439 84 S N -1.562 114.119 115.700 -0.031 0.000 3.524 84 S HA -0.121 4.350 4.470 0.001 0.000 0.377 84 S C 0.328 174.925 174.600 -0.005 0.000 0.949 84 S CA 0.475 58.665 58.200 -0.017 0.000 1.264 84 S CB -1.737 61.455 63.200 -0.012 0.000 0.918 84 S HN 0.534 nan 8.310 nan 0.000 0.517 85 V N -0.422 119.487 119.914 -0.007 0.000 2.834 85 V HA 0.899 5.020 4.120 0.001 0.000 0.301 85 V C 0.648 176.754 176.094 0.020 0.000 1.066 85 V CA 0.141 62.448 62.300 0.011 0.000 1.052 85 V CB 1.709 33.533 31.823 0.001 0.000 1.021 85 V HN 0.715 nan 8.190 nan 0.000 0.480 86 T N -0.433 114.145 114.554 0.040 0.000 2.910 86 T HA 0.419 4.770 4.350 0.001 0.000 0.287 86 T C 1.080 175.815 174.700 0.058 0.000 1.050 86 T CA 0.136 62.260 62.100 0.040 0.000 1.011 86 T CB 1.169 70.060 68.868 0.039 0.000 1.195 86 T HN 0.939 nan 8.240 nan 0.000 0.540 87 T N -0.402 114.181 114.554 0.049 0.000 2.778 87 T HA -0.104 4.246 4.350 0.001 0.000 0.269 87 T C 1.483 176.236 174.700 0.089 0.000 1.050 87 T CA 1.486 63.621 62.100 0.060 0.000 1.137 87 T CB -0.589 68.304 68.868 0.043 0.000 0.860 87 T HN 0.655 nan 8.240 nan 0.000 0.468 88 E N 1.236 121.487 120.200 0.084 0.000 2.265 88 E HA -0.070 4.281 4.350 0.001 0.000 0.196 88 E C 1.619 178.358 176.600 0.231 0.000 0.996 88 E CA 0.621 57.084 56.400 0.103 0.000 0.832 88 E CB -0.352 29.378 29.700 0.050 0.000 0.756 88 E HN 0.479 nan 8.360 nan 0.000 0.491 89 D N -0.497 120.030 120.400 0.211 0.000 2.340 89 D HA -0.015 4.626 4.640 0.001 0.000 0.220 89 D C -0.158 176.300 176.300 0.263 0.000 1.039 89 D CA 0.308 54.466 54.000 0.264 0.000 0.866 89 D CB -0.009 40.901 40.800 0.183 0.000 0.913 89 D HN -0.010 nan 8.370 nan 0.000 0.523 90 T N 1.518 116.201 114.554 0.215 0.000 2.758 90 T HA 0.324 4.675 4.350 0.001 0.000 0.281 90 T C 0.102 174.883 174.700 0.135 0.000 0.963 90 T CA 0.180 62.386 62.100 0.176 0.000 1.201 90 T CB 0.180 69.131 68.868 0.139 0.000 0.906 90 T HN 0.116 nan 8.240 nan 0.000 0.528 91 A N 3.691 126.546 122.820 0.057 0.000 2.564 91 A HA 0.686 5.006 4.320 0.001 0.000 0.291 91 A C -0.289 177.178 177.584 -0.196 0.000 1.102 91 A CA -0.913 50.980 52.037 -0.241 0.000 0.660 91 A CB 1.215 19.730 19.000 -0.808 0.000 1.283 91 A HN 0.480 nan 8.150 nan 0.000 0.430 92 T N 1.621 116.015 114.554 -0.268 0.000 2.733 92 T HA 0.525 4.876 4.350 0.001 0.000 0.294 92 T C -1.259 173.204 174.700 -0.395 0.000 0.956 92 T CA 0.618 62.581 62.100 -0.229 0.000 0.987 92 T CB -0.416 68.342 68.868 -0.183 0.000 0.920 92 T HN 0.312 nan 8.240 nan 0.000 0.470 93 Y N 2.847 122.987 120.300 -0.266 0.000 2.320 93 Y HA 0.479 5.030 4.550 0.001 0.000 0.334 93 Y C -0.305 175.516 175.900 -0.133 0.000 1.055 93 Y CA -0.849 57.194 58.100 -0.095 0.000 1.143 93 Y CB 0.797 39.239 38.460 -0.030 0.000 1.193 93 Y HN 0.558 nan 8.280 nan 0.000 0.477 94 Y N 1.592 122.114 120.300 0.370 0.000 2.409 94 Y HA 0.550 5.101 4.550 0.001 0.000 0.343 94 Y C 0.077 176.076 175.900 0.164 0.000 0.973 94 Y CA -1.692 56.592 58.100 0.307 0.000 1.064 94 Y CB 1.072 39.762 38.460 0.384 0.000 1.207 94 Y HN 0.681 nan 8.280 nan 0.000 0.452 95 c N 0.597 119.208 118.600 0.018 0.000 2.335 95 c HA 1.039 5.610 4.570 0.001 0.000 0.363 95 c C 0.163 174.140 174.090 -0.188 0.000 1.198 95 c CA -0.678 55.382 56.329 -0.447 0.000 2.279 95 c CB 0.502 42.430 42.510 -0.970 0.000 2.334 95 c HN 1.107 nan 8.230 nan 0.000 0.559 96 A N 1.641 124.322 122.820 -0.231 0.000 2.586 96 A HA 0.728 5.049 4.320 0.001 0.000 0.291 96 A C -0.885 176.655 177.584 -0.073 0.000 1.062 96 A CA -0.592 51.251 52.037 -0.324 0.000 0.666 96 A CB 0.800 19.022 19.000 -1.296 0.000 1.281 96 A HN 1.184 nan 8.150 nan 0.000 0.421 97 N N -0.446 118.214 118.700 -0.066 0.000 2.483 97 N HA 0.147 4.888 4.740 0.001 0.000 0.269 97 N C 0.548 175.936 175.510 -0.204 0.000 1.209 97 N CA -0.431 52.480 53.050 -0.232 0.000 0.969 97 N CB 0.429 38.693 38.487 -0.371 0.000 1.173 97 N HN 0.925 nan 8.380 nan 0.000 0.475 98 W N 1.231 122.280 121.300 -0.418 0.000 2.350 98 W HA -0.091 4.569 4.660 0.001 0.000 0.289 98 W C 0.829 177.179 176.519 -0.283 0.000 1.215 98 W CA 1.321 58.476 57.345 -0.318 0.000 1.236 98 W CB 0.089 29.342 29.460 -0.344 0.000 1.130 98 W HN 0.565 nan 8.180 nan 0.000 0.541 99 D N -0.894 119.495 120.400 -0.018 0.000 2.347 99 D HA 0.025 4.666 4.640 0.001 0.000 0.215 99 D C 1.821 178.029 176.300 -0.153 0.000 0.976 99 D CA 1.552 55.481 54.000 -0.118 0.000 0.884 99 D CB -0.136 40.656 40.800 -0.013 0.000 0.915 99 D HN 0.361 nan 8.370 nan 0.000 0.526 100 G N 1.764 110.499 108.800 -0.107 0.000 2.157 100 G HA2 -0.270 3.690 3.960 0.001 0.000 0.239 100 G HA3 -0.270 3.690 3.960 0.001 0.000 0.239 100 G C 0.696 175.712 174.900 0.194 0.000 0.982 100 G CA 0.463 45.598 45.100 0.059 0.000 0.650 100 G HN 0.208 nan 8.290 nan 0.000 0.527 101 D N -0.796 119.597 120.400 -0.011 0.000 2.144 101 D HA 0.104 4.745 4.640 0.001 0.000 0.199 101 D C 0.422 176.476 176.300 -0.410 0.000 0.984 101 D CA 1.451 55.301 54.000 -0.251 0.000 0.834 101 D CB -0.006 40.619 40.800 -0.292 0.000 0.955 101 D HN 0.565 nan 8.370 nan 0.000 0.465 102 Y N -1.574 118.840 120.300 0.190 0.000 2.386 102 Y HA 0.418 4.968 4.550 0.001 0.000 0.334 102 Y C -0.983 175.079 175.900 0.271 0.000 1.002 102 Y CA -1.136 57.111 58.100 0.244 0.000 1.068 102 Y CB 1.174 39.737 38.460 0.171 0.000 1.203 102 Y HN -0.206 nan 8.280 nan 0.000 0.443 103 W N 1.183 122.595 121.300 0.188 0.000 2.761 103 W HA 0.709 5.369 4.660 0.001 0.000 0.340 103 W C 0.479 177.098 176.519 0.166 0.000 1.072 103 W CA -1.413 56.015 57.345 0.138 0.000 1.215 103 W CB 1.420 30.902 29.460 0.038 0.000 1.420 103 W HN 0.713 nan 8.180 nan 0.000 0.519 104 G N 0.750 109.776 108.800 0.376 0.000 2.716 104 G HA2 0.143 4.103 3.960 0.001 0.000 0.251 104 G HA3 0.143 4.103 3.960 0.001 0.000 0.251 104 G C 0.662 175.792 174.900 0.383 0.000 1.224 104 G CA -0.234 45.040 45.100 0.290 0.000 0.891 104 G HN 0.669 nan 8.290 nan 0.000 0.561 105 Q N -0.697 119.256 119.800 0.254 0.000 2.311 105 Q HA 0.329 4.669 4.340 0.001 0.000 0.203 105 Q C 0.997 177.147 176.000 0.249 0.000 0.954 105 Q CA 0.553 56.501 55.803 0.243 0.000 0.885 105 Q CB 0.010 28.829 28.738 0.135 0.000 0.963 105 Q HN 1.503 nan 8.270 nan 0.000 0.471 106 G N -0.093 108.775 108.800 0.112 0.000 2.674 106 G HA2 -0.042 3.919 3.960 0.001 0.000 0.686 106 G HA3 -0.042 3.919 3.960 0.001 0.000 0.686 106 G C -1.048 173.736 174.900 -0.194 0.000 1.195 106 G CA -0.297 44.581 45.100 -0.370 0.000 0.776 106 G HN 0.215 nan 8.290 nan 0.000 0.654 107 T N 0.635 115.071 114.554 -0.196 0.000 3.109 107 T HA 0.511 4.862 4.350 0.001 0.000 0.311 107 T C -0.473 174.217 174.700 -0.016 0.000 1.011 107 T CA -0.429 61.638 62.100 -0.054 0.000 1.026 107 T CB 1.067 69.938 68.868 0.005 0.000 1.047 107 T HN 1.647 nan 8.240 nan 0.000 0.448 108 L N 6.831 128.047 121.223 -0.012 0.000 2.433 108 L HA 0.574 4.915 4.340 0.001 0.000 0.275 108 L C -0.864 176.038 176.870 0.052 0.000 1.128 108 L CA 0.381 55.234 54.840 0.023 0.000 0.875 108 L CB 0.349 42.414 42.059 0.011 0.000 1.171 108 L HN 0.472 nan 8.230 nan 0.000 0.463 109 V N 5.003 124.990 119.914 0.121 0.000 2.349 109 V HA 0.389 4.509 4.120 0.001 0.000 0.284 109 V C 0.199 176.345 176.094 0.086 0.000 1.014 109 V CA -0.541 61.794 62.300 0.058 0.000 0.826 109 V CB 1.427 33.210 31.823 -0.068 0.000 1.009 109 V HN 0.842 nan 8.190 nan 0.000 0.431 110 T N 4.686 119.268 114.554 0.047 0.000 2.882 110 T HA 0.602 4.953 4.350 0.001 0.000 0.287 110 T C -0.126 174.596 174.700 0.036 0.000 0.992 110 T CA -0.347 61.785 62.100 0.052 0.000 1.076 110 T CB 1.621 70.512 68.868 0.037 0.000 0.961 110 T HN 0.411 nan 8.240 nan 0.000 0.490 111 V N 2.216 122.160 119.914 0.050 0.000 2.555 111 V HA 0.754 4.875 4.120 0.001 0.000 0.302 111 V C 0.561 176.675 176.094 0.033 0.000 1.038 111 V CA -0.676 61.645 62.300 0.036 0.000 0.887 111 V CB 1.356 33.207 31.823 0.047 0.000 0.991 111 V HN 1.106 nan 8.190 nan 0.000 0.434 112 S N 1.400 117.112 115.700 0.020 0.000 2.284 112 S HA 0.375 4.846 4.470 0.001 0.000 0.213 112 S C 0.522 175.129 174.600 0.012 0.000 0.861 112 S CA 0.796 59.008 58.200 0.019 0.000 1.663 112 S CB -0.322 62.891 63.200 0.021 0.000 1.253 112 S HN 2.599 nan 8.310 nan 0.000 0.584 113 A N 0.766 123.590 122.820 0.007 0.000 2.429 113 A HA 0.324 4.645 4.320 0.001 0.000 0.290 113 A C 0.734 178.320 177.584 0.004 0.000 1.439 113 A CA 0.751 52.790 52.037 0.003 0.000 0.731 113 A CB -2.191 16.811 19.000 0.003 0.000 1.138 113 A HN 2.172 nan 8.150 nan 0.000 0.384 114 A N 0.000 122.822 122.820 0.003 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 18.998 19.000 -0.003 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486