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 3duu_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQPGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IAKGYTVEYS ASVKGRFTIS RDNSQSILYL QLRAEDSATY YcARDGYYVM DATA SEQUENCE DYWGQGTSVT VSS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.592 176.600 -0.013 0.000 1.382 1 E CA 0.000 56.410 56.400 0.016 0.000 0.976 1 E CB 0.000 29.713 29.700 0.021 0.000 0.812 2 V N 4.218 124.090 119.914 -0.071 0.000 2.637 2 V HA 0.285 4.405 4.120 -0.001 0.000 0.296 2 V C 0.087 176.150 176.094 -0.052 0.000 1.046 2 V CA 0.364 62.563 62.300 -0.170 0.000 1.066 2 V CB 0.969 32.290 31.823 -0.837 0.000 0.968 2 V HN 0.522 nan 8.190 nan 0.000 0.483 3 K N 5.775 126.187 120.400 0.019 0.000 2.535 3 K HA 0.641 4.961 4.320 -0.001 0.000 0.250 3 K C -1.656 174.985 176.600 0.068 0.000 0.948 3 K CA -0.652 55.663 56.287 0.046 0.000 0.796 3 K CB 2.308 34.821 32.500 0.022 0.000 1.216 3 K HN 0.463 nan 8.250 nan 0.000 0.432 4 L N 2.720 123.993 121.223 0.082 0.000 2.372 4 L HA 0.573 4.913 4.340 -0.001 0.000 0.274 4 L C -0.785 176.131 176.870 0.077 0.000 0.988 4 L CA -1.262 53.620 54.840 0.070 0.000 0.833 4 L CB 1.802 43.904 42.059 0.071 0.000 1.236 4 L HN 0.241 nan 8.230 nan 0.000 0.410 5 V N 2.106 122.050 119.914 0.049 0.000 2.444 5 V HA 0.325 4.444 4.120 -0.001 0.000 0.294 5 V C -0.345 175.799 176.094 0.083 0.000 1.022 5 V CA -0.629 61.712 62.300 0.070 0.000 0.850 5 V CB 2.041 33.891 31.823 0.044 0.000 0.992 5 V HN 0.665 nan 8.190 nan 0.000 0.426 6 E N 2.784 123.061 120.200 0.128 0.000 2.227 6 E HA 0.609 4.959 4.350 -0.001 0.000 0.282 6 E C -0.073 176.610 176.600 0.138 0.000 1.015 6 E CA -0.069 56.436 56.400 0.174 0.000 0.823 6 E CB 1.484 31.327 29.700 0.238 0.000 1.081 6 E HN 0.828 nan 8.360 nan 0.000 0.396 7 S N 1.070 116.854 115.700 0.141 0.000 2.599 7 S HA 0.811 5.281 4.470 -0.001 0.000 0.287 7 S C 0.675 175.320 174.600 0.075 0.000 1.105 7 S CA -0.239 58.017 58.200 0.093 0.000 0.899 7 S CB 1.914 65.157 63.200 0.071 0.000 1.100 7 S HN 0.794 nan 8.310 nan 0.000 0.482 8 G N 0.182 108.999 108.800 0.029 0.000 2.229 8 G HA2 0.040 4.000 3.960 -0.001 0.000 0.189 8 G HA3 0.040 4.000 3.960 -0.001 0.000 0.189 8 G C 0.658 175.526 174.900 -0.054 0.000 1.000 8 G CA -0.030 45.059 45.100 -0.019 0.000 0.663 8 G HN 1.437 nan 8.290 nan 0.000 0.493 9 G N -0.140 108.646 108.800 -0.024 0.000 2.750 9 G HA2 0.662 4.622 3.960 -0.001 0.000 0.250 9 G HA3 0.662 4.622 3.960 -0.001 0.000 0.250 9 G C 0.826 175.709 174.900 -0.028 0.000 1.230 9 G CA 1.429 46.512 45.100 -0.028 0.000 0.883 9 G HN 1.941 nan 8.290 nan 0.000 0.573 10 G N -1.589 107.197 108.800 -0.023 0.000 2.334 10 G HA2 0.391 4.351 3.960 -0.001 0.000 0.315 10 G HA3 0.391 4.351 3.960 -0.001 0.000 0.315 10 G C -1.176 173.710 174.900 -0.023 0.000 1.284 10 G CA -0.263 44.826 45.100 -0.018 0.000 0.985 10 G HN 1.596 nan 8.290 nan 0.000 0.504 11 L N 1.121 122.333 121.223 -0.019 0.000 2.342 11 L HA 0.672 5.011 4.340 -0.001 0.000 0.285 11 L C 0.484 177.338 176.870 -0.028 0.000 1.095 11 L CA -0.722 54.108 54.840 -0.017 0.000 0.843 11 L CB 0.542 42.595 42.059 -0.010 0.000 1.201 11 L HN 1.246 nan 8.230 nan 0.000 0.445 12 V N 2.836 122.731 119.914 -0.032 0.000 2.715 12 V HA 0.766 4.886 4.120 -0.001 0.000 0.310 12 V C -0.335 175.742 176.094 -0.028 0.000 1.054 12 V CA -0.863 61.412 62.300 -0.041 0.000 0.928 12 V CB 1.333 33.117 31.823 -0.065 0.000 1.007 12 V HN 0.868 nan 8.190 nan 0.000 0.437 13 Q N 3.419 123.203 119.800 -0.027 0.000 2.260 13 Q HA 0.668 5.007 4.340 -0.001 0.000 0.238 13 Q C -2.788 173.202 176.000 -0.017 0.000 0.948 13 Q CA -1.921 53.871 55.803 -0.018 0.000 0.895 13 Q CB 0.064 28.791 28.738 -0.017 0.000 1.218 13 Q HN 0.556 nan 8.270 nan 0.000 0.470 14 P HA 0.178 nan 4.420 nan 0.000 0.271 14 P C 0.323 177.618 177.300 -0.008 0.000 1.233 14 P CA 0.935 64.032 63.100 -0.004 0.000 0.764 14 P CB 0.701 32.402 31.700 0.001 0.000 0.825 15 G N 2.226 111.021 108.800 -0.007 0.000 2.316 15 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.203 15 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.203 15 G C 0.660 175.547 174.900 -0.021 0.000 0.999 15 G CA -0.138 44.956 45.100 -0.010 0.000 0.649 15 G HN 0.808 nan 8.290 nan 0.000 0.489 16 G N -0.046 108.735 108.800 -0.032 0.000 2.485 16 G HA2 0.514 4.474 3.960 -0.001 0.000 0.260 16 G HA3 0.514 4.474 3.960 -0.001 0.000 0.260 16 G C -0.091 174.766 174.900 -0.071 0.000 1.459 16 G CA 0.787 45.858 45.100 -0.048 0.000 1.060 16 G HN 1.051 nan 8.290 nan 0.000 0.546 17 S N -1.067 114.577 115.700 -0.093 0.000 2.614 17 S HA 0.519 4.988 4.470 -0.001 0.000 0.288 17 S C -1.378 173.127 174.600 -0.159 0.000 1.137 17 S CA -0.353 57.768 58.200 -0.131 0.000 0.992 17 S CB 1.575 64.707 63.200 -0.114 0.000 1.026 17 S HN 0.562 nan 8.310 nan 0.000 0.486 18 L N 3.147 124.234 121.223 -0.227 0.000 2.370 18 L HA 0.678 5.018 4.340 -0.001 0.000 0.266 18 L C -0.582 176.114 176.870 -0.289 0.000 1.002 18 L CA -0.512 54.184 54.840 -0.240 0.000 0.818 18 L CB 1.760 43.662 42.059 -0.263 0.000 1.325 18 L HN 0.674 nan 8.230 nan 0.000 0.418 19 R N 3.695 124.060 120.500 -0.227 0.000 2.337 19 R HA 0.615 4.955 4.340 -0.001 0.000 0.319 19 R C -1.629 174.572 176.300 -0.164 0.000 0.954 19 R CA -0.702 55.276 56.100 -0.203 0.000 0.840 19 R CB 0.809 31.021 30.300 -0.147 0.000 1.164 19 R HN 0.545 nan 8.270 nan 0.000 0.472 20 L N 2.031 123.110 121.223 -0.241 0.000 2.325 20 L HA 0.479 4.819 4.340 -0.001 0.000 0.279 20 L C -0.169 176.778 176.870 0.129 0.000 1.054 20 L CA 0.182 54.921 54.840 -0.167 0.000 0.804 20 L CB 1.973 43.726 42.059 -0.511 0.000 1.200 20 L HN 0.581 nan 8.230 nan 0.000 0.436 21 S N 0.409 116.274 115.700 0.275 0.000 2.599 21 S HA 0.633 5.102 4.470 -0.001 0.000 0.294 21 S C -1.364 173.414 174.600 0.297 0.000 1.094 21 S CA -0.605 57.793 58.200 0.330 0.000 0.931 21 S CB 1.942 65.293 63.200 0.253 0.000 1.093 21 S HN 0.699 nan 8.310 nan 0.000 0.488 22 c N 2.980 121.652 118.600 0.119 0.000 2.660 22 c HA 0.777 5.347 4.570 -0.001 0.000 0.336 22 c C 0.227 174.251 174.090 -0.110 0.000 1.058 22 c CA -0.496 55.835 56.329 0.003 0.000 1.368 22 c CB -1.220 41.212 42.510 -0.130 0.000 1.884 22 c HN 1.004 nan 8.230 nan 0.000 0.454 23 A N 4.719 127.481 122.820 -0.098 0.000 2.371 23 A HA 0.749 5.068 4.320 -0.001 0.000 0.257 23 A C 0.558 178.031 177.584 -0.184 0.000 1.089 23 A CA 0.582 52.515 52.037 -0.174 0.000 0.794 23 A CB 0.423 19.353 19.000 -0.117 0.000 1.029 23 A HN 1.490 nan 8.150 nan 0.000 0.488 24 T N -1.172 113.190 114.554 -0.320 0.000 2.901 24 T HA 0.859 5.209 4.350 -0.001 0.000 0.293 24 T C -0.297 174.184 174.700 -0.365 0.000 1.084 24 T CA 0.184 62.108 62.100 -0.293 0.000 1.008 24 T CB 1.521 70.207 68.868 -0.303 0.000 1.170 24 T HN 2.267 nan 8.240 nan 0.000 0.509 25 S N -0.792 114.708 115.700 -0.334 0.000 2.660 25 S HA 0.635 5.105 4.470 -0.001 0.000 0.264 25 S C 0.908 175.373 174.600 -0.225 0.000 1.131 25 S CA 0.091 58.100 58.200 -0.319 0.000 0.846 25 S CB 0.417 63.510 63.200 -0.179 0.000 1.151 25 S HN 2.553 nan 8.310 nan 0.000 0.486 26 G N 0.103 108.821 108.800 -0.138 0.000 2.284 26 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.261 26 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.261 26 G C -0.026 174.903 174.900 0.048 0.000 0.997 26 G CA 1.121 46.204 45.100 -0.029 0.000 0.621 26 G HN 2.072 nan 8.290 nan 0.000 0.534 27 F N -1.311 118.576 119.950 -0.104 0.000 2.645 27 F HA 0.716 5.243 4.527 0.000 0.000 0.310 27 F C -0.039 175.792 175.800 0.052 0.000 1.102 27 F CA -0.848 57.111 58.000 -0.068 0.000 0.952 27 F CB 0.508 39.370 39.000 -0.229 0.000 1.326 27 F HN 0.045 nan 8.300 nan 0.000 0.456 28 T N 3.800 118.481 114.554 0.213 0.000 2.765 28 T HA -0.007 4.343 4.350 -0.001 0.000 0.284 28 T C 0.774 175.635 174.700 0.269 0.000 0.946 28 T CA 0.175 62.382 62.100 0.179 0.000 1.185 28 T CB -0.216 68.796 68.868 0.239 0.000 0.887 28 T HN 0.586 nan 8.240 nan 0.000 0.532 29 F N 4.140 123.974 119.950 -0.194 0.000 2.043 29 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 29 F C 2.635 178.576 175.800 0.235 0.000 1.121 29 F CA 2.198 60.136 58.000 -0.103 0.000 1.199 29 F CB -1.043 37.856 39.000 -0.169 0.000 0.968 29 F HN 0.631 nan 8.300 nan 0.000 0.478 30 T N -2.910 111.745 114.554 0.167 0.000 3.155 30 T HA -0.079 4.270 4.350 -0.001 0.000 0.264 30 T C 1.196 175.961 174.700 0.108 0.000 1.160 30 T CA 1.110 63.283 62.100 0.121 0.000 1.075 30 T CB -0.498 68.490 68.868 0.199 0.000 0.921 30 T HN 0.140 nan 8.240 nan 0.000 0.533 31 D N -0.051 120.457 120.400 0.181 0.000 2.350 31 D HA 0.205 4.844 4.640 -0.001 0.000 0.213 31 D C -0.627 175.523 176.300 -0.251 0.000 1.031 31 D CA 0.276 54.282 54.000 0.010 0.000 0.861 31 D CB 0.140 40.952 40.800 0.020 0.000 0.926 31 D HN 0.543 nan 8.370 nan 0.000 0.520 32 Y N -0.633 119.716 120.300 0.082 0.000 2.477 32 Y HA 0.296 4.845 4.550 -0.001 0.000 0.347 32 Y C -0.156 175.761 175.900 0.027 0.000 0.981 32 Y CA -1.431 56.669 58.100 -0.000 0.000 1.033 32 Y CB 0.962 39.445 38.460 0.038 0.000 1.245 32 Y HN -0.222 nan 8.280 nan 0.000 0.455 33 Y N 2.284 122.491 120.300 -0.155 0.000 2.457 33 Y HA 0.215 4.765 4.550 -0.001 0.000 0.341 33 Y C 0.167 176.028 175.900 -0.066 0.000 1.240 33 Y CA -0.990 57.007 58.100 -0.172 0.000 1.437 33 Y CB 0.319 38.573 38.460 -0.343 0.000 1.328 33 Y HN 0.323 nan 8.280 nan 0.000 0.588 34 M N 1.468 121.144 119.600 0.128 0.000 2.321 34 M HA 0.338 4.817 4.480 -0.001 0.000 0.315 34 M C -0.556 175.811 176.300 0.111 0.000 1.052 34 M CA -0.729 54.609 55.300 0.062 0.000 0.936 34 M CB 1.856 34.471 32.600 0.025 0.000 1.639 34 M HN 0.482 nan 8.290 nan 0.000 0.433 35 S N 1.543 117.266 115.700 0.037 0.000 2.532 35 S HA 0.684 5.153 4.470 -0.001 0.000 0.301 35 S C -1.464 173.047 174.600 -0.147 0.000 1.083 35 S CA -0.567 57.718 58.200 0.143 0.000 1.025 35 S CB 1.347 64.802 63.200 0.426 0.000 1.056 35 S HN 0.584 nan 8.310 nan 0.000 0.494 36 W N 1.548 122.855 121.300 0.011 0.000 2.512 36 W HA 0.694 5.353 4.660 -0.002 0.000 0.335 36 W C -0.759 175.750 176.519 -0.017 0.000 1.088 36 W CA -0.410 56.959 57.345 0.040 0.000 1.236 36 W CB 1.218 30.736 29.460 0.097 0.000 1.307 36 W HN 0.301 nan 8.180 nan 0.000 0.567 37 V N 2.752 122.903 119.914 0.395 0.000 3.012 37 V HA 0.604 4.724 4.120 -0.001 0.000 0.307 37 V C -0.479 175.800 176.094 0.308 0.000 1.166 37 V CA -1.430 61.066 62.300 0.327 0.000 0.974 37 V CB 2.010 34.068 31.823 0.392 0.000 1.040 37 V HN 0.626 nan 8.190 nan 0.000 0.428 38 R N 2.171 122.754 120.500 0.138 0.000 2.867 38 R HA 0.847 5.187 4.340 -0.001 0.000 0.268 38 R C -1.195 175.111 176.300 0.009 0.000 1.014 38 R CA -0.929 55.091 56.100 -0.134 0.000 0.946 38 R CB 2.474 32.425 30.300 -0.582 0.000 1.208 38 R HN 0.644 nan 8.270 nan 0.000 0.477 39 Q N 1.449 121.217 119.800 -0.054 0.000 2.709 39 Q HA 0.323 4.663 4.340 -0.001 0.000 0.232 39 Q C -2.658 173.338 176.000 -0.006 0.000 0.856 39 Q CA -1.991 53.835 55.803 0.039 0.000 0.788 39 Q CB 2.436 31.270 28.738 0.161 0.000 1.386 39 Q HN 0.475 nan 8.270 nan 0.000 0.453 40 P HA 0.069 nan 4.420 nan 0.000 0.269 40 P C -2.550 174.764 177.300 0.023 0.000 1.209 40 P CA -0.817 62.286 63.100 0.006 0.000 0.776 40 P CB -0.004 31.705 31.700 0.015 0.000 0.876 41 P HA -0.079 nan 4.420 nan 0.000 0.258 41 P C 0.961 178.277 177.300 0.027 0.000 1.172 41 P CA 1.369 64.487 63.100 0.029 0.000 0.762 41 P CB -0.212 31.505 31.700 0.029 0.000 0.764 42 G N 2.470 111.287 108.800 0.028 0.000 2.176 42 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.253 42 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.253 42 G C 0.188 175.102 174.900 0.023 0.000 0.979 42 G CA 0.334 45.448 45.100 0.023 0.000 0.641 42 G HN 0.555 nan 8.290 nan 0.000 0.530 43 K N -0.256 120.161 120.400 0.028 0.000 2.307 43 K HA 0.857 5.177 4.320 -0.001 0.000 0.239 43 K C 0.572 177.194 176.600 0.037 0.000 1.083 43 K CA -0.323 55.981 56.287 0.029 0.000 0.913 43 K CB 1.368 33.884 32.500 0.027 0.000 1.322 43 K HN 0.482 nan 8.250 nan 0.000 0.514 44 A N 0.574 123.418 122.820 0.041 0.000 2.242 44 A HA 0.505 4.825 4.320 -0.001 0.000 0.304 44 A C -0.475 177.156 177.584 0.078 0.000 1.100 44 A CA -0.622 51.445 52.037 0.051 0.000 0.860 44 A CB 0.045 19.073 19.000 0.047 0.000 1.168 44 A HN 0.539 nan 8.150 nan 0.000 0.503 45 L N 0.573 121.856 121.223 0.101 0.000 2.426 45 L HA 0.324 4.663 4.340 -0.001 0.000 0.271 45 L C 0.548 177.524 176.870 0.176 0.000 1.169 45 L CA 0.286 55.225 54.840 0.165 0.000 0.836 45 L CB 0.527 42.703 42.059 0.195 0.000 1.112 45 L HN 0.804 nan 8.230 nan 0.000 0.465 46 E N 2.739 123.058 120.200 0.198 0.000 2.283 46 E HA 0.106 4.456 4.350 -0.001 0.000 0.258 46 E C -1.491 175.263 176.600 0.257 0.000 0.893 46 E CA -0.773 55.741 56.400 0.190 0.000 0.798 46 E CB 1.055 30.818 29.700 0.104 0.000 1.242 46 E HN 0.477 nan 8.360 nan 0.000 0.414 47 W N 6.320 127.693 121.300 0.122 0.000 2.251 47 W HA 0.104 4.765 4.660 0.003 0.000 0.327 47 W C -0.217 176.375 176.519 0.120 0.000 1.361 47 W CA 0.224 57.647 57.345 0.129 0.000 1.234 47 W CB 0.541 30.057 29.460 0.094 0.000 1.212 47 W HN 0.679 nan 8.180 nan 0.000 0.557 48 L N 4.931 125.836 121.223 -0.529 0.000 2.445 48 L HA 0.526 4.865 4.340 -0.001 0.000 0.207 48 L C 1.254 177.660 176.870 -0.773 0.000 1.053 48 L CA 0.562 55.164 54.840 -0.396 0.000 0.841 48 L CB -0.503 41.572 42.059 0.028 0.000 1.074 48 L HN 0.617 nan 8.230 nan 0.000 0.479 49 G N -0.175 107.850 108.800 -1.292 0.000 2.325 49 G HA2 0.380 4.340 3.960 -0.001 0.000 0.297 49 G HA3 0.380 4.340 3.960 -0.001 0.000 0.297 49 G C -1.995 172.604 174.900 -0.502 0.000 1.448 49 G CA -0.549 43.824 45.100 -1.212 0.000 0.838 49 G HN -0.087 nan 8.290 nan 0.000 0.579 50 F N -0.737 119.179 119.950 -0.056 0.000 2.613 50 F HA 0.896 5.422 4.527 -0.002 0.000 0.314 50 F C -0.557 175.239 175.800 -0.008 0.000 1.075 50 F CA -2.396 55.675 58.000 0.120 0.000 0.945 50 F CB 0.997 40.222 39.000 0.375 0.000 1.310 50 F HN 0.676 nan 8.300 nan 0.000 0.467 51 I N 1.669 122.438 120.570 0.330 0.000 3.501 51 I HA 0.590 4.760 4.170 -0.001 0.000 0.297 51 I C 1.520 177.556 176.117 -0.135 0.000 1.199 51 I CA -0.155 61.225 61.300 0.134 0.000 0.987 51 I CB 1.686 39.765 38.000 0.132 0.000 1.365 51 I HN 1.068 nan 8.210 nan 0.000 0.574 52 A N 1.454 124.165 122.820 -0.182 0.000 3.951 52 A HA -0.336 3.984 4.320 -0.001 0.000 0.261 52 A C 1.690 179.213 177.584 -0.103 0.000 0.806 52 A CA 2.395 54.386 52.037 -0.077 0.000 1.071 52 A CB -1.293 17.736 19.000 0.050 0.000 0.810 52 A HN 0.723 nan 8.150 nan 0.000 0.471 53 K N -2.970 117.327 120.400 -0.172 0.000 2.348 53 K HA 0.309 4.629 4.320 -0.001 0.000 0.194 53 K C 1.426 177.905 176.600 -0.202 0.000 1.052 53 K CA 1.105 57.294 56.287 -0.163 0.000 1.004 53 K CB 0.256 32.658 32.500 -0.162 0.000 0.873 53 K HN 1.476 nan 8.250 nan 0.000 0.523 54 G N 0.760 109.367 108.800 -0.321 0.000 2.148 54 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.203 54 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.203 54 G C -0.208 174.630 174.900 -0.104 0.000 0.993 54 G CA -0.120 44.852 45.100 -0.214 0.000 0.661 54 G HN 0.133 nan 8.290 nan 0.000 0.518 55 Y N -0.658 119.591 120.300 -0.085 0.000 4.177 55 Y HA -0.282 4.268 4.550 -0.001 0.000 0.227 55 Y C 1.731 177.595 175.900 -0.059 0.000 1.154 55 Y CA 1.732 59.780 58.100 -0.087 0.000 1.887 55 Y CB -2.734 35.703 38.460 -0.039 0.000 1.594 55 Y HN 1.159 nan 8.280 nan 0.000 0.668 56 T N -1.742 112.825 114.554 0.020 0.000 2.860 56 T HA 0.612 4.962 4.350 -0.001 0.000 0.299 56 T C 0.578 175.294 174.700 0.027 0.000 1.045 56 T CA -0.165 61.952 62.100 0.028 0.000 1.071 56 T CB 2.057 70.929 68.868 0.007 0.000 0.985 56 T HN 0.789 nan 8.240 nan 0.000 0.537 57 V N -1.535 118.401 119.914 0.036 0.000 3.181 57 V HA 0.925 5.044 4.120 -0.001 0.000 0.314 57 V C -0.966 175.082 176.094 -0.077 0.000 1.173 57 V CA -1.065 61.229 62.300 -0.009 0.000 1.052 57 V CB 1.975 33.684 31.823 -0.190 0.000 1.123 57 V HN 1.005 nan 8.190 nan 0.000 0.454 58 E N -0.556 119.459 120.200 -0.308 0.000 2.446 58 E HA 0.645 4.995 4.350 -0.001 0.000 0.276 58 E C -2.017 174.145 176.600 -0.730 0.000 0.969 58 E CA -0.257 55.935 56.400 -0.346 0.000 0.800 58 E CB 2.396 31.965 29.700 -0.217 0.000 1.341 58 E HN 0.800 nan 8.360 nan 0.000 0.460 59 Y N -0.659 119.602 120.300 -0.066 0.000 2.544 59 Y HA 0.228 4.777 4.550 -0.001 0.000 0.342 59 Y C 0.173 176.035 175.900 -0.063 0.000 1.062 59 Y CA -0.963 57.044 58.100 -0.155 0.000 1.023 59 Y CB 1.806 40.215 38.460 -0.086 0.000 1.308 59 Y HN 0.385 nan 8.280 nan 0.000 0.457 60 S N 0.587 116.299 115.700 0.021 0.000 2.549 60 S HA 0.357 4.827 4.470 -0.001 0.000 0.283 60 S C 1.197 175.839 174.600 0.069 0.000 1.320 60 S CA -0.176 58.102 58.200 0.131 0.000 1.058 60 S CB 1.380 64.638 63.200 0.096 0.000 0.882 60 S HN 0.965 nan 8.310 nan 0.000 0.498 61 A N 2.859 125.729 122.820 0.082 0.000 2.139 61 A HA -0.101 4.218 4.320 -0.001 0.000 0.221 61 A C 2.345 179.920 177.584 -0.015 0.000 1.159 61 A CA 1.782 53.841 52.037 0.038 0.000 0.662 61 A CB -1.301 17.724 19.000 0.042 0.000 0.796 61 A HN 1.341 nan 8.150 nan 0.000 0.463 62 S N -0.983 114.693 115.700 -0.039 0.000 2.470 62 S HA 0.045 4.515 4.470 -0.001 0.000 0.225 62 S C 1.257 175.729 174.600 -0.213 0.000 1.006 62 S CA 1.091 59.233 58.200 -0.097 0.000 0.934 62 S CB -0.264 62.887 63.200 -0.081 0.000 0.778 62 S HN 1.199 nan 8.310 nan 0.000 0.517 63 V N -2.533 117.220 119.914 -0.268 0.000 3.398 63 V HA 0.470 4.590 4.120 -0.001 0.000 0.298 63 V C 0.350 176.252 176.094 -0.320 0.000 1.496 63 V CA -0.519 61.489 62.300 -0.487 0.000 1.044 63 V CB -0.666 30.614 31.823 -0.904 0.000 0.880 63 V HN 0.271 nan 8.190 nan 0.000 0.443 64 K N 1.744 122.045 120.400 -0.166 0.000 2.062 64 K HA 0.416 4.735 4.320 -0.001 0.000 0.251 64 K C 1.163 177.663 176.600 -0.167 0.000 1.113 64 K CA 1.179 57.397 56.287 -0.116 0.000 1.096 64 K CB -0.588 31.933 32.500 0.036 0.000 1.099 64 K HN 0.812 nan 8.250 nan 0.000 0.350 65 G N 3.333 111.956 108.800 -0.294 0.000 3.330 65 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.197 65 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.197 65 G C 1.021 175.832 174.900 -0.148 0.000 1.284 65 G CA -0.249 44.740 45.100 -0.184 0.000 0.921 65 G HN 0.520 nan 8.290 nan 0.000 0.466 66 R N -0.496 119.941 120.500 -0.104 0.000 2.075 66 R HA 0.182 4.521 4.340 -0.001 0.000 0.232 66 R C 0.425 176.844 176.300 0.198 0.000 1.126 66 R CA 0.960 57.084 56.100 0.041 0.000 0.963 66 R CB -0.179 30.160 30.300 0.066 0.000 0.858 66 R HN 0.277 nan 8.270 nan 0.000 0.435 67 F N 0.024 119.803 119.950 -0.284 0.000 2.397 67 F HA 0.293 4.821 4.527 0.001 0.000 0.331 67 F C 0.543 176.106 175.800 -0.396 0.000 1.090 67 F CA -0.675 57.155 58.000 -0.284 0.000 1.065 67 F CB 1.685 40.557 39.000 -0.214 0.000 1.184 67 F HN -0.275 nan 8.300 nan 0.000 0.499 68 T N 4.052 118.562 114.554 -0.072 0.000 2.908 68 T HA 0.706 5.056 4.350 -0.001 0.000 0.290 68 T C -0.533 174.281 174.700 0.189 0.000 1.034 68 T CA -0.495 61.629 62.100 0.040 0.000 1.010 68 T CB 1.483 70.356 68.868 0.008 0.000 1.068 68 T HN 0.272 nan 8.240 nan 0.000 0.481 69 I N 2.584 123.376 120.570 0.370 0.000 2.498 69 I HA 0.509 4.678 4.170 -0.001 0.000 0.290 69 I C -0.108 176.185 176.117 0.293 0.000 1.032 69 I CA -0.609 60.897 61.300 0.344 0.000 1.073 69 I CB 2.010 40.249 38.000 0.399 0.000 1.251 69 I HN 0.706 nan 8.210 nan 0.000 0.426 70 S N 6.398 122.294 115.700 0.327 0.000 2.595 70 S HA 0.841 5.310 4.470 -0.001 0.000 0.281 70 S C -0.794 174.019 174.600 0.354 0.000 1.117 70 S CA -0.965 57.419 58.200 0.306 0.000 0.873 70 S CB 2.716 66.078 63.200 0.271 0.000 1.108 70 S HN 0.787 nan 8.310 nan 0.000 0.477 71 R N 0.027 120.673 120.500 0.243 0.000 2.836 71 R HA 0.706 5.046 4.340 -0.001 0.000 0.269 71 R C -2.113 174.294 176.300 0.179 0.000 1.010 71 R CA -0.731 55.485 56.100 0.193 0.000 0.930 71 R CB 1.516 31.898 30.300 0.137 0.000 1.218 71 R HN 0.576 nan 8.270 nan 0.000 0.473 72 D N 0.426 120.935 120.400 0.181 0.000 2.421 72 D HA 0.249 4.888 4.640 -0.001 0.000 0.254 72 D C -0.532 175.835 176.300 0.112 0.000 1.238 72 D CA -0.497 53.588 54.000 0.141 0.000 0.919 72 D CB 1.217 42.142 40.800 0.209 0.000 1.152 72 D HN 0.705 nan 8.370 nan 0.000 0.552 73 N N 0.350 119.094 118.700 0.073 0.000 2.459 73 N HA -0.135 4.605 4.740 -0.001 0.000 0.181 73 N C 1.819 177.379 175.510 0.082 0.000 1.046 73 N CA 0.890 54.017 53.050 0.128 0.000 0.904 73 N CB 0.366 38.863 38.487 0.017 0.000 0.964 73 N HN 0.340 nan 8.380 nan 0.000 0.444 74 S N 0.375 116.096 115.700 0.035 0.000 2.383 74 S HA -0.124 4.346 4.470 -0.001 0.000 0.227 74 S C 1.536 176.118 174.600 -0.030 0.000 1.026 74 S CA 0.889 59.094 58.200 0.010 0.000 0.981 74 S CB -0.024 63.182 63.200 0.011 0.000 0.818 74 S HN 0.284 nan 8.310 nan 0.000 0.472 75 Q N 0.512 120.276 119.800 -0.061 0.000 2.159 75 Q HA 0.414 4.754 4.340 -0.001 0.000 0.217 75 Q C -0.473 175.346 176.000 -0.302 0.000 0.818 75 Q CA -0.068 55.657 55.803 -0.130 0.000 1.008 75 Q CB 0.860 29.552 28.738 -0.076 0.000 1.148 75 Q HN 0.433 nan 8.270 nan 0.000 0.491 76 S N 0.702 116.129 115.700 -0.455 0.000 3.550 76 S HA -0.195 4.275 4.470 -0.001 0.000 0.372 76 S C -0.212 173.664 174.600 -1.206 0.000 0.966 76 S CA 0.643 58.091 58.200 -1.253 0.000 1.229 76 S CB -1.406 61.249 63.200 -0.909 0.000 0.917 76 S HN 0.401 nan 8.310 nan 0.000 0.496 77 I N 0.700 120.792 120.570 -0.796 0.000 2.533 77 I HA 0.572 4.742 4.170 -0.001 0.000 0.290 77 I C -0.368 175.471 176.117 -0.464 0.000 1.056 77 I CA -0.845 60.123 61.300 -0.555 0.000 1.057 77 I CB 1.809 39.539 38.000 -0.450 0.000 1.240 77 I HN 0.232 nan 8.210 nan 0.000 0.423 78 L N 7.191 128.231 121.223 -0.306 0.000 2.307 78 L HA 0.595 4.935 4.340 -0.001 0.000 0.284 78 L C -1.504 175.320 176.870 -0.077 0.000 1.023 78 L CA 0.052 54.838 54.840 -0.091 0.000 0.810 78 L CB 0.769 42.860 42.059 0.052 0.000 1.231 78 L HN 0.337 nan 8.230 nan 0.000 0.423 79 Y N 4.634 125.177 120.300 0.404 0.000 2.549 79 Y HA 0.700 5.249 4.550 -0.001 0.000 0.339 79 Y C -0.730 175.372 175.900 0.337 0.000 1.053 79 Y CA -0.991 57.315 58.100 0.344 0.000 1.105 79 Y CB 1.779 40.321 38.460 0.137 0.000 1.258 79 Y HN 0.548 nan 8.280 nan 0.000 0.478 80 L N 2.424 123.659 121.223 0.020 0.000 2.404 80 L HA 0.546 4.886 4.340 -0.001 0.000 0.272 80 L C -1.150 175.472 176.870 -0.413 0.000 0.980 80 L CA -0.617 53.942 54.840 -0.469 0.000 0.836 80 L CB 1.558 42.690 42.059 -1.546 0.000 1.238 80 L HN 0.650 nan 8.230 nan 0.000 0.408 81 Q N 4.232 123.863 119.800 -0.281 0.000 2.241 81 Q HA 0.772 5.112 4.340 -0.001 0.000 0.254 81 Q C -1.807 173.927 176.000 -0.443 0.000 0.917 81 Q CA -0.208 55.416 55.803 -0.298 0.000 0.919 81 Q CB 1.331 29.972 28.738 -0.162 0.000 1.237 81 Q HN 0.647 nan 8.270 nan 0.000 0.434 82 L N 3.079 124.311 121.223 0.015 0.000 2.545 82 L HA 0.561 4.901 4.340 -0.001 0.000 0.258 82 L C -0.682 176.211 176.870 0.039 0.000 0.942 82 L CA -0.273 54.586 54.840 0.032 0.000 0.855 82 L CB 2.145 44.194 42.059 -0.017 0.000 1.374 82 L HN 0.789 nan 8.230 nan 0.000 0.411 83 R N 0.105 120.643 120.500 0.062 0.000 3.018 83 R HA 0.798 5.138 4.340 -0.001 0.000 0.243 83 R C 0.744 177.074 176.300 0.049 0.000 1.315 83 R CA 0.073 56.201 56.100 0.047 0.000 1.039 83 R CB 1.587 31.913 30.300 0.044 0.000 1.315 83 R HN 0.711 nan 8.270 nan 0.000 0.492 84 A N 0.650 123.492 122.820 0.038 0.000 1.897 84 A HA -0.131 4.188 4.320 -0.001 0.000 0.215 84 A C 1.594 179.207 177.584 0.048 0.000 1.181 84 A CA 1.578 53.638 52.037 0.037 0.000 0.620 84 A CB -0.456 18.559 19.000 0.026 0.000 0.821 84 A HN 0.784 nan 8.150 nan 0.000 0.443 85 E N 0.333 120.561 120.200 0.046 0.000 2.418 85 E HA -0.177 4.172 4.350 -0.001 0.000 0.197 85 E C 0.100 176.744 176.600 0.073 0.000 1.026 85 E CA 1.154 57.581 56.400 0.045 0.000 0.862 85 E CB -0.406 29.311 29.700 0.027 0.000 0.799 85 E HN 0.534 nan 8.360 nan 0.000 0.518 86 D N 1.102 121.569 120.400 0.112 0.000 2.355 86 D HA 0.006 4.646 4.640 -0.001 0.000 0.218 86 D C -0.016 176.425 176.300 0.235 0.000 1.004 86 D CA 0.224 54.350 54.000 0.210 0.000 0.880 86 D CB 0.140 41.099 40.800 0.265 0.000 0.911 86 D HN -0.003 nan 8.370 nan 0.000 0.528 87 S N 0.849 116.634 115.700 0.143 0.000 2.571 87 S HA 0.369 4.838 4.470 -0.001 0.000 0.297 87 S C 0.290 174.955 174.600 0.108 0.000 1.234 87 S CA -0.217 58.059 58.200 0.127 0.000 1.120 87 S CB 0.530 63.775 63.200 0.075 0.000 0.923 87 S HN 0.334 nan 8.310 nan 0.000 0.504 88 A N 3.407 126.311 122.820 0.141 0.000 2.583 88 A HA 0.614 4.934 4.320 -0.001 0.000 0.292 88 A C -0.327 177.238 177.584 -0.032 0.000 1.045 88 A CA -0.994 51.033 52.037 -0.017 0.000 0.672 88 A CB 0.597 19.477 19.000 -0.199 0.000 1.283 88 A HN 0.465 nan 8.150 nan 0.000 0.419 89 T N 1.661 116.144 114.554 -0.118 0.000 2.851 89 T HA 0.474 4.823 4.350 -0.001 0.000 0.298 89 T C -1.045 173.448 174.700 -0.345 0.000 0.977 89 T CA 1.006 63.003 62.100 -0.172 0.000 1.126 89 T CB -0.298 68.433 68.868 -0.228 0.000 0.916 89 T HN 0.322 nan 8.240 nan 0.000 0.529 90 Y N 2.377 122.572 120.300 -0.175 0.000 2.334 90 Y HA 0.452 5.002 4.550 0.000 0.000 0.336 90 Y C -0.383 175.541 175.900 0.041 0.000 0.960 90 Y CA -1.017 57.100 58.100 0.029 0.000 1.164 90 Y CB 0.788 39.309 38.460 0.102 0.000 1.155 90 Y HN 0.575 nan 8.280 nan 0.000 0.478 91 Y N 1.779 122.363 120.300 0.475 0.000 2.446 91 Y HA 0.561 5.110 4.550 -0.001 0.000 0.338 91 Y C 0.376 176.358 175.900 0.135 0.000 1.055 91 Y CA -1.499 56.807 58.100 0.343 0.000 1.101 91 Y CB 1.177 39.881 38.460 0.406 0.000 1.221 91 Y HN 0.679 nan 8.280 nan 0.000 0.460 92 c N 0.584 119.151 118.600 -0.055 0.000 2.365 92 c HA 1.020 5.590 4.570 -0.001 0.000 0.349 92 c C -0.110 173.762 174.090 -0.364 0.000 1.191 92 c CA -0.765 55.224 56.329 -0.566 0.000 2.114 92 c CB 0.319 42.304 42.510 -0.875 0.000 2.367 92 c HN 1.046 nan 8.230 nan 0.000 0.530 93 A N 2.228 124.763 122.820 -0.474 0.000 2.547 93 A HA 0.740 5.060 4.320 -0.001 0.000 0.297 93 A C -0.619 176.745 177.584 -0.367 0.000 1.056 93 A CA -0.625 51.064 52.037 -0.581 0.000 0.688 93 A CB 0.931 19.105 19.000 -1.376 0.000 1.282 93 A HN 1.035 nan 8.150 nan 0.000 0.400 94 R N 1.155 121.474 120.500 -0.300 0.000 2.489 94 R HA 0.324 4.663 4.340 -0.001 0.000 0.287 94 R C -0.918 175.277 176.300 -0.174 0.000 1.053 94 R CA 0.338 56.289 56.100 -0.250 0.000 1.036 94 R CB 0.395 30.410 30.300 -0.475 0.000 0.966 94 R HN 0.821 nan 8.270 nan 0.000 0.432 95 D N 1.187 121.539 120.400 -0.081 0.000 2.714 95 D HA 0.737 5.377 4.640 -0.001 0.000 0.278 95 D C -0.736 175.399 176.300 -0.276 0.000 1.102 95 D CA 0.097 54.034 54.000 -0.105 0.000 1.108 95 D CB 2.142 42.951 40.800 0.015 0.000 1.444 95 D HN 0.669 nan 8.370 nan 0.000 0.568 96 G N -0.912 107.499 108.800 -0.650 0.000 2.359 96 G HA2 0.021 3.981 3.960 -0.001 0.000 0.314 96 G HA3 0.021 3.981 3.960 -0.001 0.000 0.314 96 G C -0.536 173.727 174.900 -1.061 0.000 1.364 96 G CA -0.173 44.111 45.100 -1.360 0.000 0.978 96 G HN 0.470 nan 8.290 nan 0.000 0.615 97 Y N -0.348 119.303 120.300 -1.081 0.000 2.477 97 Y HA 0.381 4.931 4.550 -0.001 0.000 0.303 97 Y C 1.699 177.402 175.900 -0.327 0.000 1.202 97 Y CA -0.096 57.658 58.100 -0.576 0.000 1.282 97 Y CB -0.558 37.659 38.460 -0.404 0.000 1.071 97 Y HN 0.443 nan 8.280 nan 0.000 0.510 98 Y N 0.559 120.671 120.300 -0.314 0.000 2.163 98 Y HA -0.043 4.507 4.550 -0.001 0.000 0.288 98 Y C 2.274 178.127 175.900 -0.079 0.000 1.112 98 Y CA 0.582 58.582 58.100 -0.168 0.000 1.104 98 Y CB -1.171 37.171 38.460 -0.196 0.000 1.016 98 Y HN 0.186 nan 8.280 nan 0.000 0.497 99 V N -2.082 117.873 119.914 0.068 0.000 3.263 99 V HA 0.153 4.272 4.120 -0.001 0.000 0.208 99 V C 1.012 177.095 176.094 -0.018 0.000 1.184 99 V CA -0.362 61.956 62.300 0.029 0.000 1.341 99 V CB -0.844 31.000 31.823 0.036 0.000 1.238 99 V HN 0.090 nan 8.190 nan 0.000 0.504 100 M N 3.222 122.851 119.600 0.048 0.000 2.522 100 M HA 0.115 4.594 4.480 -0.001 0.000 0.333 100 M C 0.412 176.772 176.300 0.099 0.000 1.632 100 M CA 0.185 55.475 55.300 -0.016 0.000 1.293 100 M CB 0.022 32.515 32.600 -0.179 0.000 1.857 100 M HN 0.739 nan 8.290 nan 0.000 0.456 101 D N 2.378 122.777 120.400 -0.000 0.000 2.339 101 D HA -0.034 4.605 4.640 -0.001 0.000 0.217 101 D C -0.689 175.477 176.300 -0.222 0.000 1.050 101 D CA 0.411 54.377 54.000 -0.057 0.000 0.856 101 D CB 0.102 40.860 40.800 -0.070 0.000 0.922 101 D HN 0.391 nan 8.370 nan 0.000 0.518 102 Y N -1.217 119.068 120.300 -0.026 0.000 2.480 102 Y HA 0.397 4.947 4.550 -0.000 0.000 0.329 102 Y C -1.332 174.557 175.900 -0.018 0.000 1.127 102 Y CA -1.207 56.901 58.100 0.014 0.000 1.037 102 Y CB 1.309 39.665 38.460 -0.174 0.000 1.320 102 Y HN -0.231 nan 8.280 nan 0.000 0.446 103 W N 1.356 122.693 121.300 0.062 0.000 2.761 103 W HA 0.719 5.377 4.660 -0.002 0.000 0.340 103 W C 0.342 176.901 176.519 0.066 0.000 1.072 103 W CA -1.117 56.237 57.345 0.014 0.000 1.215 103 W CB 1.712 31.109 29.460 -0.105 0.000 1.420 103 W HN 0.693 nan 8.180 nan 0.000 0.519 104 G N 1.136 110.115 108.800 0.298 0.000 2.616 104 G HA2 0.222 4.181 3.960 -0.001 0.000 0.268 104 G HA3 0.222 4.181 3.960 -0.001 0.000 0.268 104 G C 0.578 175.727 174.900 0.415 0.000 1.213 104 G CA -0.388 44.885 45.100 0.287 0.000 0.926 104 G HN 0.476 nan 8.290 nan 0.000 0.523 105 Q N -0.117 119.882 119.800 0.333 0.000 2.083 105 Q HA 0.183 4.522 4.340 -0.001 0.000 0.198 105 Q C 1.236 177.518 176.000 0.471 0.000 0.969 105 Q CA 1.093 57.105 55.803 0.348 0.000 0.838 105 Q CB -0.727 28.135 28.738 0.207 0.000 0.900 105 Q HN 1.551 nan 8.270 nan 0.000 0.436 106 G N 0.836 109.823 108.800 0.312 0.000 2.570 106 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.686 106 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.686 106 G C -0.671 174.263 174.900 0.057 0.000 1.257 106 G CA -0.415 44.707 45.100 0.036 0.000 0.846 106 G HN 0.461 nan 8.290 nan 0.000 0.627 107 T N -2.074 112.516 114.554 0.060 0.000 2.886 107 T HA 0.754 5.103 4.350 -0.001 0.000 0.292 107 T C 0.181 174.926 174.700 0.075 0.000 1.012 107 T CA 0.244 62.384 62.100 0.068 0.000 0.982 107 T CB 1.817 70.733 68.868 0.079 0.000 1.018 107 T HN 2.011 nan 8.240 nan 0.000 0.451 108 S N 2.041 117.773 115.700 0.054 0.000 2.523 108 S HA 0.485 4.954 4.470 -0.001 0.000 0.275 108 S C 0.029 174.671 174.600 0.070 0.000 1.281 108 S CA -0.571 57.672 58.200 0.071 0.000 1.050 108 S CB 0.065 63.292 63.200 0.045 0.000 0.937 108 S HN 0.669 nan 8.310 nan 0.000 0.492 109 V N 4.580 124.563 119.914 0.116 0.000 2.617 109 V HA 0.462 4.582 4.120 -0.001 0.000 0.298 109 V C 0.319 176.442 176.094 0.048 0.000 1.048 109 V CA -0.445 61.882 62.300 0.045 0.000 0.964 109 V CB 1.967 33.806 31.823 0.027 0.000 1.004 109 V HN 1.010 nan 8.190 nan 0.000 0.466 110 T N 3.109 117.670 114.554 0.012 0.000 3.241 110 T HA 0.220 4.570 4.350 -0.001 0.000 0.387 110 T C -0.244 174.459 174.700 0.005 0.000 1.451 110 T CA -0.258 61.851 62.100 0.015 0.000 1.363 110 T CB 0.595 69.468 68.868 0.008 0.000 1.074 110 T HN 0.347 nan 8.240 nan 0.000 0.598 111 V N 2.495 122.418 119.914 0.015 0.000 2.157 111 V HA 0.217 4.336 4.120 -0.001 0.000 0.241 111 V C 0.581 176.680 176.094 0.009 0.000 1.349 111 V CA -0.215 62.090 62.300 0.008 0.000 1.319 111 V CB -0.804 31.032 31.823 0.022 0.000 1.421 111 V HN 0.694 nan 8.190 nan 0.000 0.501 112 S N 2.664 118.366 115.700 0.003 0.000 2.498 112 S HA 0.411 4.881 4.470 -0.001 0.000 0.324 112 S C 0.698 175.297 174.600 -0.000 0.000 1.071 112 S CA -0.467 57.735 58.200 0.004 0.000 1.113 112 S CB 1.270 64.473 63.200 0.004 0.000 0.976 112 S HN 0.762 nan 8.310 nan 0.000 0.462 113 S N 0.000 115.701 115.700 0.001 0.000 2.498 113 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 113 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 113 S CB 0.000 63.201 63.200 0.001 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517