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 2dqf_1_E DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPS LVKPSQTLSL TcSVTGDSIT SDAWSWIRKF PGNRLEYMGY DATA SEQUENCE VSASGSTYYN 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 0.000 176.275 176.300 -0.042 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 1 D CB 0.000 40.811 40.800 0.019 0.000 0.688 2 V N 3.211 123.061 119.914 -0.107 0.000 4.665 2 V HA -0.250 3.870 4.120 -0.000 0.000 0.459 2 V C -0.443 175.559 176.094 -0.154 0.000 0.691 2 V CA 1.252 63.412 62.300 -0.233 0.000 1.763 2 V CB -0.802 30.653 31.823 -0.613 0.000 2.086 2 V HN 0.572 nan 8.190 nan 0.000 0.494 3 Q N 4.003 123.742 119.800 -0.101 0.000 2.315 3 Q HA 0.684 5.023 4.340 -0.000 0.000 0.273 3 Q C -1.372 174.609 176.000 -0.032 0.000 1.053 3 Q CA -1.107 54.679 55.803 -0.028 0.000 0.817 3 Q CB 2.763 31.495 28.738 -0.008 0.000 1.326 3 Q HN 0.533 nan 8.270 nan 0.000 0.423 4 L N 2.460 123.694 121.223 0.019 0.000 2.280 4 L HA 0.324 4.664 4.340 -0.000 0.000 0.287 4 L C -0.468 176.397 176.870 -0.009 0.000 1.023 4 L CA -0.244 54.587 54.840 -0.014 0.000 0.819 4 L CB 1.373 43.459 42.059 0.045 0.000 1.212 4 L HN 0.495 nan 8.230 nan 0.000 0.420 5 Q N 3.128 122.899 119.800 -0.049 0.000 2.347 5 Q HA 0.395 4.735 4.340 -0.000 0.000 0.262 5 Q C -0.926 175.054 176.000 -0.033 0.000 0.980 5 Q CA -0.200 55.589 55.803 -0.024 0.000 0.867 5 Q CB 1.036 29.759 28.738 -0.025 0.000 1.242 5 Q HN 0.561 nan 8.270 nan 0.000 0.453 6 E N 1.677 121.878 120.200 0.002 0.000 2.283 6 E HA 0.660 5.010 4.350 -0.000 0.000 0.271 6 E C -0.728 175.892 176.600 0.033 0.000 1.031 6 E CA -0.560 55.859 56.400 0.032 0.000 0.868 6 E CB 1.409 31.156 29.700 0.078 0.000 1.094 6 E HN 0.717 nan 8.360 nan 0.000 0.401 7 S N 0.012 115.740 115.700 0.047 0.000 2.587 7 S HA 0.832 5.302 4.470 -0.000 0.000 0.269 7 S C -0.376 174.233 174.600 0.015 0.000 1.154 7 S CA -0.265 57.950 58.200 0.025 0.000 0.824 7 S CB 2.025 65.238 63.200 0.021 0.000 1.118 7 S HN 0.953 nan 8.310 nan 0.000 0.462 8 G N 0.819 109.614 108.800 -0.009 0.000 2.339 8 G HA2 0.379 4.339 3.960 -0.000 0.000 0.381 8 G HA3 0.379 4.339 3.960 -0.000 0.000 0.381 8 G C -3.352 171.518 174.900 -0.049 0.000 1.400 8 G CA -0.388 44.690 45.100 -0.037 0.000 1.002 8 G HN 0.845 nan 8.290 nan 0.000 0.633 9 P HA 0.202 nan 4.420 nan 0.000 0.265 9 P C 0.879 178.143 177.300 -0.060 0.000 1.187 9 P CA 0.626 63.693 63.100 -0.056 0.000 0.766 9 P CB 1.208 32.870 31.700 -0.064 0.000 0.820 10 S N 1.449 117.127 115.700 -0.037 0.000 2.540 10 S HA 0.209 4.679 4.470 -0.000 0.000 0.218 10 S C 0.520 175.110 174.600 -0.017 0.000 0.977 10 S CA -0.290 57.895 58.200 -0.025 0.000 0.918 10 S CB -0.246 62.949 63.200 -0.008 0.000 0.806 10 S HN 0.370 nan 8.310 nan 0.000 0.496 11 L N 1.537 122.745 121.223 -0.026 0.000 2.410 11 L HA 0.751 5.091 4.340 -0.000 0.000 0.270 11 L C -1.329 175.522 176.870 -0.031 0.000 0.983 11 L CA -0.813 54.016 54.840 -0.018 0.000 0.822 11 L CB 2.402 44.454 42.059 -0.011 0.000 1.285 11 L HN -0.065 nan 8.230 nan 0.000 0.409 12 V N 1.840 121.738 119.914 -0.027 0.000 2.808 12 V HA 0.399 4.519 4.120 -0.000 0.000 0.308 12 V C -0.466 175.616 176.094 -0.020 0.000 1.099 12 V CA -1.064 61.214 62.300 -0.035 0.000 0.920 12 V CB 2.361 34.150 31.823 -0.057 0.000 1.014 12 V HN 0.625 nan 8.190 nan 0.000 0.425 13 K N 3.540 123.927 120.400 -0.022 0.000 2.185 13 K HA 0.445 4.765 4.320 -0.000 0.000 0.271 13 K C -2.652 173.940 176.600 -0.014 0.000 1.013 13 K CA -1.596 54.682 56.287 -0.015 0.000 0.943 13 K CB 0.788 33.278 32.500 -0.016 0.000 0.998 13 K HN 0.353 nan 8.250 nan 0.000 0.468 14 P HA -0.170 nan 4.420 nan 0.000 0.265 14 P C 0.305 177.598 177.300 -0.012 0.000 1.187 14 P CA 0.865 63.961 63.100 -0.007 0.000 0.766 14 P CB 0.685 32.383 31.700 -0.003 0.000 0.820 15 S N 0.197 115.890 115.700 -0.013 0.000 1.630 15 S HA -0.240 4.229 4.470 -0.000 0.000 0.242 15 S C 0.454 175.039 174.600 -0.025 0.000 0.845 15 S CA 0.974 59.164 58.200 -0.017 0.000 1.337 15 S CB -2.176 61.015 63.200 -0.016 0.000 1.633 15 S HN 0.691 nan 8.310 nan 0.000 0.521 16 Q N 1.716 121.498 119.800 -0.029 0.000 2.396 16 Q HA 0.643 4.983 4.340 -0.000 0.000 0.221 16 Q C -0.354 175.615 176.000 -0.052 0.000 1.025 16 Q CA -0.013 55.766 55.803 -0.040 0.000 0.946 16 Q CB 0.151 28.865 28.738 -0.040 0.000 1.224 16 Q HN 0.324 nan 8.270 nan 0.000 0.539 17 T N 1.880 116.395 114.554 -0.064 0.000 2.851 17 T HA 0.247 4.597 4.350 -0.000 0.000 0.298 17 T C -0.478 174.157 174.700 -0.110 0.000 0.977 17 T CA -0.529 61.520 62.100 -0.085 0.000 1.126 17 T CB 0.328 69.141 68.868 -0.090 0.000 0.916 17 T HN 0.413 nan 8.240 nan 0.000 0.529 18 L N 4.332 125.473 121.223 -0.136 0.000 2.265 18 L HA 0.517 4.857 4.340 -0.000 0.000 0.288 18 L C -0.364 176.357 176.870 -0.250 0.000 1.058 18 L CA 0.158 54.879 54.840 -0.198 0.000 0.809 18 L CB 0.507 42.428 42.059 -0.230 0.000 1.179 18 L HN 0.518 nan 8.230 nan 0.000 0.429 19 S N 5.846 121.401 115.700 -0.242 0.000 2.532 19 S HA 0.814 5.284 4.470 -0.000 0.000 0.299 19 S C -1.028 173.423 174.600 -0.249 0.000 1.105 19 S CA -0.543 57.511 58.200 -0.243 0.000 1.018 19 S CB 1.703 64.796 63.200 -0.178 0.000 1.021 19 S HN 0.455 nan 8.310 nan 0.000 0.483 20 L N 1.955 122.997 121.223 -0.302 0.000 2.350 20 L HA 0.741 5.081 4.340 -0.000 0.000 0.260 20 L C -0.030 176.844 176.870 0.006 0.000 1.015 20 L CA -0.132 54.577 54.840 -0.218 0.000 0.821 20 L CB 2.229 44.038 42.059 -0.417 0.000 1.370 20 L HN 0.670 nan 8.230 nan 0.000 0.416 21 T N 0.080 114.735 114.554 0.168 0.000 2.893 21 T HA 0.466 4.816 4.350 -0.000 0.000 0.291 21 T C -1.384 173.384 174.700 0.113 0.000 1.028 21 T CA -0.382 61.851 62.100 0.221 0.000 0.995 21 T CB 1.684 70.692 68.868 0.234 0.000 1.051 21 T HN 0.619 nan 8.240 nan 0.000 0.470 22 c N 3.959 122.443 118.600 -0.194 0.000 2.407 22 c HA 0.695 5.265 4.570 -0.000 0.000 0.328 22 c C 0.164 174.016 174.090 -0.397 0.000 1.137 22 c CA -0.690 55.392 56.329 -0.412 0.000 1.390 22 c CB -1.055 40.833 42.510 -1.037 0.000 1.989 22 c HN 0.943 nan 8.230 nan 0.000 0.432 23 S N 5.471 121.030 115.700 -0.234 0.000 2.438 23 S HA 0.709 5.179 4.470 -0.000 0.000 0.293 23 S C -0.425 174.055 174.600 -0.200 0.000 1.141 23 S CA -0.519 57.562 58.200 -0.200 0.000 1.080 23 S CB 1.040 64.171 63.200 -0.114 0.000 0.978 23 S HN 0.684 nan 8.310 nan 0.000 0.479 24 V N 3.719 123.480 119.914 -0.255 0.000 2.644 24 V HA 0.623 4.742 4.120 -0.000 0.000 0.295 24 V C 0.302 176.306 176.094 -0.149 0.000 1.053 24 V CA -0.449 61.702 62.300 -0.247 0.000 0.987 24 V CB 1.633 33.195 31.823 -0.435 0.000 1.006 24 V HN 1.059 nan 8.190 nan 0.000 0.472 25 T N 1.594 116.081 114.554 -0.113 0.000 2.916 25 T HA 0.622 4.971 4.350 -0.000 0.000 0.298 25 T C 0.690 175.344 174.700 -0.078 0.000 1.031 25 T CA 0.215 62.268 62.100 -0.078 0.000 0.993 25 T CB 1.482 70.315 68.868 -0.059 0.000 1.045 25 T HN 1.373 nan 8.240 nan 0.000 0.454 26 G N 2.031 110.799 108.800 -0.054 0.000 2.176 26 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.253 26 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.253 26 G C -0.313 174.563 174.900 -0.040 0.000 0.979 26 G CA 0.311 45.382 45.100 -0.049 0.000 0.641 26 G HN 0.896 nan 8.290 nan 0.000 0.530 27 D N -0.633 119.754 120.400 -0.021 0.000 2.931 27 D HA 0.503 5.143 4.640 -0.000 0.000 0.215 27 D C -0.198 176.153 176.300 0.085 0.000 1.297 27 D CA 0.409 54.440 54.000 0.052 0.000 0.892 27 D CB 1.383 42.236 40.800 0.088 0.000 1.642 27 D HN 0.271 nan 8.370 nan 0.000 0.560 28 S N 3.434 119.194 115.700 0.100 0.000 2.481 28 S HA 0.148 4.618 4.470 -0.000 0.000 0.276 28 S C 1.990 176.702 174.600 0.186 0.000 1.247 28 S CA -0.631 57.621 58.200 0.087 0.000 1.053 28 S CB -0.002 63.237 63.200 0.066 0.000 0.925 28 S HN 0.502 nan 8.310 nan 0.000 0.491 29 I N 3.342 123.971 120.570 0.099 0.000 2.530 29 I HA -0.083 4.087 4.170 -0.000 0.000 0.257 29 I C 1.730 178.053 176.117 0.343 0.000 1.179 29 I CA 1.686 63.100 61.300 0.191 0.000 1.440 29 I CB -1.178 36.608 38.000 -0.356 0.000 1.087 29 I HN 0.716 nan 8.210 nan 0.000 0.440 30 T N -1.413 113.239 114.554 0.162 0.000 3.148 30 T HA 0.102 4.452 4.350 -0.000 0.000 0.253 30 T C 1.216 175.978 174.700 0.104 0.000 1.134 30 T CA 0.439 62.610 62.100 0.118 0.000 1.051 30 T CB -0.433 68.472 68.868 0.061 0.000 0.959 30 T HN 0.550 nan 8.240 nan 0.000 0.525 31 S N 0.435 116.215 115.700 0.134 0.000 2.457 31 S HA 0.474 4.943 4.470 -0.000 0.000 0.237 31 S C -0.708 173.923 174.600 0.050 0.000 1.213 31 S CA -0.725 57.519 58.200 0.074 0.000 1.218 31 S CB -0.018 63.223 63.200 0.068 0.000 0.922 31 S HN 0.393 nan 8.310 nan 0.000 0.488 32 D N -0.086 120.318 120.400 0.007 0.000 2.912 32 D HA 0.359 4.998 4.640 -0.000 0.000 0.263 32 D C -1.378 174.662 176.300 -0.434 0.000 1.152 32 D CA -0.270 53.587 54.000 -0.237 0.000 0.728 32 D CB 1.358 41.952 40.800 -0.343 0.000 1.337 32 D HN 0.404 nan 8.370 nan 0.000 0.435 33 A N 1.168 123.652 122.820 -0.558 0.000 2.304 33 A HA 0.728 5.048 4.320 -0.000 0.000 0.301 33 A C -1.237 175.902 177.584 -0.742 0.000 1.132 33 A CA -0.362 51.423 52.037 -0.420 0.000 0.819 33 A CB 0.538 19.360 19.000 -0.297 0.000 1.094 33 A HN 0.377 nan 8.150 nan 0.000 0.492 34 W N 0.407 121.641 121.300 -0.109 0.000 2.936 34 W HA 0.606 5.266 4.660 -0.000 0.000 0.338 34 W C 0.339 176.810 176.519 -0.079 0.000 1.121 34 W CA -0.080 57.089 57.345 -0.294 0.000 1.209 34 W CB 2.155 30.981 29.460 -1.057 0.000 1.420 34 W HN 0.962 nan 8.180 nan 0.000 0.516 35 S N 0.189 115.989 115.700 0.167 0.000 2.732 35 S HA 0.785 5.255 4.470 -0.000 0.000 0.293 35 S C -1.879 172.693 174.600 -0.047 0.000 1.159 35 S CA -0.931 57.386 58.200 0.195 0.000 0.847 35 S CB 1.625 64.890 63.200 0.107 0.000 1.169 35 S HN 0.476 nan 8.310 nan 0.000 0.501 36 W N -0.018 121.350 121.300 0.113 0.000 2.839 36 W HA 0.756 5.416 4.660 -0.000 0.000 0.334 36 W C -1.045 175.417 176.519 -0.094 0.000 1.064 36 W CA -0.530 56.868 57.345 0.088 0.000 1.236 36 W CB 1.713 31.298 29.460 0.209 0.000 1.405 36 W HN 0.596 nan 8.180 nan 0.000 0.478 37 I N 4.096 124.781 120.570 0.191 0.000 2.569 37 I HA 0.478 4.648 4.170 -0.000 0.000 0.290 37 I C -0.376 175.838 176.117 0.162 0.000 1.088 37 I CA -1.277 60.055 61.300 0.053 0.000 1.047 37 I CB 1.884 39.857 38.000 -0.045 0.000 1.237 37 I HN 0.403 nan 8.210 nan 0.000 0.421 38 R N 4.623 125.066 120.500 -0.096 0.000 2.711 38 R HA 0.649 4.989 4.340 -0.000 0.000 0.284 38 R C -1.080 174.969 176.300 -0.417 0.000 0.968 38 R CA -1.075 54.798 56.100 -0.379 0.000 0.924 38 R CB 2.378 32.074 30.300 -1.006 0.000 1.162 38 R HN 0.402 nan 8.270 nan 0.000 0.465 39 K N 3.258 123.489 120.400 -0.283 0.000 2.425 39 K HA 0.248 4.568 4.320 -0.000 0.000 0.259 39 K C -1.183 175.284 176.600 -0.221 0.000 0.978 39 K CA -0.621 55.541 56.287 -0.209 0.000 0.883 39 K CB 0.704 33.234 32.500 0.050 0.000 1.110 39 K HN 0.404 nan 8.250 nan 0.000 0.436 40 F N 3.815 123.767 119.950 0.004 0.000 2.440 40 F HA 0.271 4.798 4.527 -0.000 0.000 0.323 40 F C -1.606 174.208 175.800 0.023 0.000 1.192 40 F CA -2.081 55.922 58.000 0.006 0.000 1.252 40 F CB -0.261 38.746 39.000 0.012 0.000 1.214 40 F HN 0.453 nan 8.300 nan 0.000 0.578 41 P HA 0.181 nan 4.420 nan 0.000 0.267 41 P C 0.433 177.809 177.300 0.127 0.000 1.200 41 P CA 1.092 64.273 63.100 0.136 0.000 0.772 41 P CB 0.454 32.219 31.700 0.108 0.000 0.855 42 G N 1.863 110.715 108.800 0.087 0.000 2.141 42 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.231 42 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.231 42 G C 0.406 175.348 174.900 0.070 0.000 0.984 42 G CA 0.136 45.279 45.100 0.072 0.000 0.660 42 G HN 0.702 nan 8.290 nan 0.000 0.525 43 N N -1.390 117.352 118.700 0.069 0.000 2.735 43 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 43 N C 0.456 175.999 175.510 0.056 0.000 1.083 43 N CA 1.089 54.167 53.050 0.046 0.000 0.703 43 N CB -0.378 38.122 38.487 0.022 0.000 1.005 43 N HN 0.829 nan 8.380 nan 0.000 0.550 44 R N 1.324 121.889 120.500 0.108 0.000 2.204 44 R HA 0.382 4.722 4.340 -0.000 0.000 0.341 44 R C -0.573 175.777 176.300 0.084 0.000 1.035 44 R CA -0.378 55.813 56.100 0.152 0.000 0.887 44 R CB 0.478 30.946 30.300 0.279 0.000 1.114 44 R HN 0.150 nan 8.270 nan 0.000 0.473 45 L N 3.270 124.511 121.223 0.030 0.000 2.350 45 L HA 0.359 4.699 4.340 -0.000 0.000 0.275 45 L C 0.079 176.952 176.870 0.005 0.000 1.099 45 L CA -0.074 54.744 54.840 -0.038 0.000 0.808 45 L CB 1.436 43.486 42.059 -0.015 0.000 1.149 45 L HN 0.626 nan 8.230 nan 0.000 0.442 46 E N 2.166 122.319 120.200 -0.078 0.000 2.241 46 E HA 0.174 4.524 4.350 -0.000 0.000 0.263 46 E C -1.691 174.971 176.600 0.104 0.000 0.882 46 E CA -0.769 55.659 56.400 0.048 0.000 0.769 46 E CB 1.353 31.073 29.700 0.034 0.000 1.185 46 E HN 0.416 nan 8.360 nan 0.000 0.415 47 Y N 5.740 126.102 120.300 0.103 0.000 2.539 47 Y HA 0.117 4.667 4.550 -0.000 0.000 0.352 47 Y C 1.006 177.032 175.900 0.210 0.000 1.004 47 Y CA 0.297 58.487 58.100 0.149 0.000 1.278 47 Y CB 0.556 39.091 38.460 0.125 0.000 1.136 47 Y HN 0.724 nan 8.280 nan 0.000 0.528 48 M N 3.368 123.130 119.600 0.269 0.000 2.156 48 M HA 0.149 4.629 4.480 -0.000 0.000 0.264 48 M C 1.048 177.645 176.300 0.494 0.000 1.067 48 M CA 1.373 56.885 55.300 0.354 0.000 1.131 48 M CB -0.033 32.764 32.600 0.327 0.000 1.368 48 M HN 0.792 nan 8.290 nan 0.000 0.416 49 G N -0.943 108.203 108.800 0.578 0.000 2.320 49 G HA2 0.379 4.339 3.960 -0.000 0.000 0.297 49 G HA3 0.379 4.339 3.960 -0.000 0.000 0.297 49 G C -2.199 173.118 174.900 0.695 0.000 1.344 49 G CA -0.777 44.704 45.100 0.635 0.000 0.851 49 G HN 0.344 nan 8.290 nan 0.000 0.567 50 Y N -2.362 118.189 120.300 0.417 0.000 2.689 50 Y HA 0.772 5.322 4.550 -0.000 0.000 0.333 50 Y C -1.037 174.982 175.900 0.200 0.000 1.208 50 Y CA -1.604 56.708 58.100 0.353 0.000 1.055 50 Y CB 1.317 40.055 38.460 0.463 0.000 1.304 50 Y HN 0.805 nan 8.280 nan 0.000 0.455 51 V N 2.104 122.214 119.914 0.327 0.000 2.409 51 V HA 0.565 4.685 4.120 -0.000 0.000 0.291 51 V C 0.217 176.437 176.094 0.210 0.000 1.020 51 V CA -0.441 61.938 62.300 0.131 0.000 0.848 51 V CB 0.738 32.622 31.823 0.102 0.000 0.990 51 V HN 1.029 nan 8.190 nan 0.000 0.430 52 S N 3.988 119.766 115.700 0.131 0.000 2.606 52 S HA 0.451 4.921 4.470 -0.000 0.000 0.257 52 S C 1.445 176.038 174.600 -0.013 0.000 1.327 52 S CA 0.203 58.442 58.200 0.065 0.000 0.984 52 S CB 1.193 64.413 63.200 0.033 0.000 0.941 52 S HN 1.301 nan 8.310 nan 0.000 0.576 53 A N 0.848 123.617 122.820 -0.084 0.000 2.014 53 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 53 A C 2.205 179.776 177.584 -0.020 0.000 1.163 53 A CA 1.314 53.319 52.037 -0.054 0.000 0.652 53 A CB -1.167 17.777 19.000 -0.095 0.000 0.808 53 A HN 1.269 nan 8.150 nan 0.000 0.449 54 S N -2.684 112.996 115.700 -0.033 0.000 2.575 54 S HA 0.432 4.901 4.470 -0.000 0.000 0.215 54 S C 1.295 175.885 174.600 -0.017 0.000 0.966 54 S CA 0.938 59.124 58.200 -0.023 0.000 0.911 54 S CB 0.143 63.323 63.200 -0.033 0.000 0.780 54 S HN 1.720 nan 8.310 nan 0.000 0.514 55 G N 0.764 109.556 108.800 -0.013 0.000 2.278 55 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.210 55 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.210 55 G C 0.163 175.026 174.900 -0.061 0.000 1.000 55 G CA -0.145 44.944 45.100 -0.018 0.000 0.635 55 G HN 0.596 nan 8.290 nan 0.000 0.495 56 S N 1.380 117.023 115.700 -0.095 0.000 2.560 56 S HA 0.506 4.976 4.470 -0.000 0.000 0.284 56 S C 0.534 174.946 174.600 -0.313 0.000 1.327 56 S CA 0.858 58.931 58.200 -0.212 0.000 1.055 56 S CB 1.273 64.345 63.200 -0.214 0.000 0.868 56 S HN 1.384 nan 8.310 nan 0.000 0.506 57 T N 0.791 115.046 114.554 -0.498 0.000 2.824 57 T HA 0.617 4.967 4.350 -0.000 0.000 0.282 57 T C -1.235 172.875 174.700 -0.985 0.000 0.993 57 T CA -0.633 61.085 62.100 -0.636 0.000 0.967 57 T CB 0.414 68.956 68.868 -0.545 0.000 0.960 57 T HN 0.402 nan 8.240 nan 0.000 0.441 58 Y N 1.879 121.681 120.300 -0.830 0.000 2.352 58 Y HA 0.618 5.168 4.550 -0.000 0.000 0.339 58 Y C -0.773 174.845 175.900 -0.469 0.000 0.992 58 Y CA -1.017 56.714 58.100 -0.616 0.000 1.100 58 Y CB 1.608 39.688 38.460 -0.633 0.000 1.192 58 Y HN 0.646 nan 8.280 nan 0.000 0.458 59 Y N 1.279 121.678 120.300 0.166 0.000 2.409 59 Y HA 0.243 4.793 4.550 -0.000 0.000 0.343 59 Y C 0.130 176.151 175.900 0.202 0.000 0.973 59 Y CA -1.891 56.321 58.100 0.185 0.000 1.064 59 Y CB 1.227 39.762 38.460 0.125 0.000 1.207 59 Y HN 0.547 nan 8.280 nan 0.000 0.452 60 N N 4.165 123.108 118.700 0.405 0.000 2.440 60 N HA 0.025 4.764 4.740 -0.000 0.000 0.265 60 N C -2.001 173.653 175.510 0.240 0.000 1.239 60 N CA -0.988 52.242 53.050 0.300 0.000 0.909 60 N CB 1.229 39.895 38.487 0.298 0.000 1.066 60 N HN 0.362 nan 8.380 nan 0.000 0.474 61 P HA -0.111 nan 4.420 nan 0.000 0.226 61 P C 1.071 178.447 177.300 0.127 0.000 1.146 61 P CA 1.012 64.202 63.100 0.150 0.000 0.773 61 P CB 0.111 31.885 31.700 0.124 0.000 0.772 62 S N -1.486 114.299 115.700 0.142 0.000 2.603 62 S HA -0.021 4.449 4.470 -0.000 0.000 0.229 62 S C 1.103 175.775 174.600 0.120 0.000 0.972 62 S CA 0.614 58.890 58.200 0.127 0.000 0.935 62 S CB -0.735 62.556 63.200 0.151 0.000 0.769 62 S HN -0.028 nan 8.310 nan 0.000 0.536 63 L N 1.438 122.734 121.223 0.122 0.000 3.108 63 L HA 0.389 4.728 4.340 -0.000 0.000 0.251 63 L C 0.213 177.109 176.870 0.044 0.000 1.315 63 L CA -0.167 54.726 54.840 0.088 0.000 1.048 63 L CB -0.843 41.272 42.059 0.092 0.000 1.432 63 L HN 0.162 nan 8.230 nan 0.000 0.543 64 K N 1.952 122.383 120.400 0.051 0.000 4.678 64 K HA -0.227 4.093 4.320 -0.000 0.000 0.256 64 K C 1.237 177.840 176.600 0.005 0.000 0.721 64 K CA 0.922 57.229 56.287 0.034 0.000 0.722 64 K CB -0.901 31.617 32.500 0.030 0.000 2.169 64 K HN 0.706 nan 8.250 nan 0.000 0.381 65 S N -0.872 114.822 115.700 -0.010 0.000 3.402 65 S HA -0.295 4.175 4.470 -0.000 0.000 0.329 65 S C 0.832 175.379 174.600 -0.088 0.000 1.194 65 S CA 1.666 59.833 58.200 -0.055 0.000 0.951 65 S CB -1.085 62.102 63.200 -0.021 0.000 0.975 65 S HN 0.714 nan 8.310 nan 0.000 0.574 66 R N -0.179 120.273 120.500 -0.080 0.000 2.310 66 R HA 0.478 4.818 4.340 -0.000 0.000 0.202 66 R C 0.881 177.103 176.300 -0.131 0.000 0.933 66 R CA 0.734 56.788 56.100 -0.077 0.000 1.054 66 R CB 0.188 30.469 30.300 -0.032 0.000 0.985 66 R HN 0.741 nan 8.270 nan 0.000 0.489 67 I N 0.022 120.450 120.570 -0.235 0.000 2.493 67 I HA 0.206 4.376 4.170 -0.000 0.000 0.298 67 I C -0.978 174.789 176.117 -0.584 0.000 0.998 67 I CA -0.481 60.613 61.300 -0.344 0.000 1.137 67 I CB 1.981 39.798 38.000 -0.306 0.000 1.310 67 I HN -0.182 nan 8.210 nan 0.000 0.445 68 S N 7.748 123.253 115.700 -0.324 0.000 2.736 68 S HA 0.571 5.041 4.470 -0.000 0.000 0.285 68 S C -1.046 173.633 174.600 0.132 0.000 1.163 68 S CA -0.629 57.490 58.200 -0.134 0.000 1.025 68 S CB 0.777 63.945 63.200 -0.053 0.000 1.030 68 S HN 0.490 nan 8.310 nan 0.000 0.486 69 I N 4.198 125.037 120.570 0.449 0.000 2.354 69 I HA 0.416 4.585 4.170 -0.000 0.000 0.292 69 I C -0.021 176.348 176.117 0.420 0.000 0.989 69 I CA -0.311 61.298 61.300 0.515 0.000 1.188 69 I CB 2.098 40.510 38.000 0.686 0.000 1.342 69 I HN 0.504 nan 8.210 nan 0.000 0.457 70 T N 6.038 120.849 114.554 0.429 0.000 2.900 70 T HA 0.528 4.878 4.350 -0.000 0.000 0.295 70 T C -0.396 174.524 174.700 0.367 0.000 1.044 70 T CA -0.794 61.522 62.100 0.360 0.000 0.995 70 T CB 1.852 70.922 68.868 0.336 0.000 1.072 70 T HN 0.451 nan 8.240 nan 0.000 0.473 71 R N 1.599 122.243 120.500 0.239 0.000 2.668 71 R HA 0.520 4.860 4.340 -0.000 0.000 0.279 71 R C -0.984 175.399 176.300 0.139 0.000 0.976 71 R CA -0.876 55.310 56.100 0.142 0.000 0.978 71 R CB 1.231 31.573 30.300 0.070 0.000 1.133 71 R HN 0.499 nan 8.270 nan 0.000 0.484 72 D N 1.371 121.805 120.400 0.057 0.000 2.404 72 D HA 0.119 4.759 4.640 -0.000 0.000 0.267 72 D C 0.244 176.557 176.300 0.022 0.000 1.194 72 D CA -0.300 53.757 54.000 0.095 0.000 0.910 72 D CB 1.256 42.146 40.800 0.150 0.000 1.090 72 D HN 0.416 nan 8.370 nan 0.000 0.511 73 T N 0.580 115.152 114.554 0.030 0.000 2.759 73 T HA -0.132 4.217 4.350 -0.000 0.000 0.269 73 T C 1.899 176.604 174.700 0.009 0.000 1.042 73 T CA 1.243 63.350 62.100 0.012 0.000 1.140 73 T CB 0.158 69.040 68.868 0.023 0.000 0.864 73 T HN 0.262 nan 8.240 nan 0.000 0.455 74 S N 1.597 117.310 115.700 0.022 0.000 2.354 74 S HA -0.088 4.382 4.470 -0.000 0.000 0.219 74 S C 1.879 176.484 174.600 0.008 0.000 1.035 74 S CA 1.242 59.453 58.200 0.018 0.000 1.037 74 S CB -0.245 62.972 63.200 0.028 0.000 0.956 74 S HN 0.440 nan 8.310 nan 0.000 0.428 75 K N 1.486 121.894 120.400 0.014 0.000 2.505 75 K HA 0.187 4.507 4.320 -0.000 0.000 0.192 75 K C 0.035 176.612 176.600 -0.038 0.000 1.025 75 K CA -0.116 56.171 56.287 -0.000 0.000 1.086 75 K CB -0.391 32.125 32.500 0.026 0.000 0.840 75 K HN 0.368 nan 8.250 nan 0.000 0.514 76 N N 2.321 120.990 118.700 -0.052 0.000 2.614 76 N HA -0.239 4.500 4.740 -0.000 0.000 0.276 76 N C -1.431 173.979 175.510 -0.167 0.000 1.119 76 N CA 0.515 53.505 53.050 -0.099 0.000 0.742 76 N CB -0.415 38.022 38.487 -0.083 0.000 0.900 76 N HN 0.457 nan 8.380 nan 0.000 0.549 77 Q N -0.115 119.565 119.800 -0.199 0.000 2.776 77 Q HA 0.437 4.776 4.340 -0.000 0.000 0.289 77 Q C -1.671 174.132 176.000 -0.328 0.000 0.912 77 Q CA -1.079 54.556 55.803 -0.280 0.000 0.789 77 Q CB 0.746 29.311 28.738 -0.287 0.000 1.498 77 Q HN 0.245 nan 8.270 nan 0.000 0.408 78 Y N -1.316 118.624 120.300 -0.601 0.000 2.665 78 Y HA 0.842 5.392 4.550 -0.000 0.000 0.336 78 Y C -1.611 174.025 175.900 -0.441 0.000 1.085 78 Y CA -1.349 56.434 58.100 -0.528 0.000 1.096 78 Y CB 1.020 39.375 38.460 -0.175 0.000 1.301 78 Y HN 0.703 nan 8.280 nan 0.000 0.493 79 Y N 0.541 121.073 120.300 0.387 0.000 2.633 79 Y HA 0.734 5.283 4.550 -0.000 0.000 0.339 79 Y C -1.209 174.791 175.900 0.167 0.000 1.045 79 Y CA -1.392 56.852 58.100 0.240 0.000 1.098 79 Y CB 1.954 40.456 38.460 0.070 0.000 1.296 79 Y HN 0.703 nan 8.280 nan 0.000 0.494 80 L N 1.662 122.729 121.223 -0.261 0.000 2.410 80 L HA 0.651 4.990 4.340 -0.000 0.000 0.270 80 L C -1.829 174.810 176.870 -0.384 0.000 0.983 80 L CA -0.455 53.969 54.840 -0.694 0.000 0.822 80 L CB 1.859 42.798 42.059 -1.866 0.000 1.285 80 L HN 0.604 nan 8.230 nan 0.000 0.409 81 D N 5.322 125.580 120.400 -0.237 0.000 2.620 81 D HA 0.379 5.019 4.640 -0.000 0.000 0.252 81 D C -1.416 174.782 176.300 -0.169 0.000 1.207 81 D CA -0.105 53.783 54.000 -0.187 0.000 0.884 81 D CB 2.619 43.346 40.800 -0.120 0.000 1.262 81 D HN 0.406 nan 8.370 nan 0.000 0.552 82 L N 3.480 124.604 121.223 -0.165 0.000 2.316 82 L HA 0.330 4.670 4.340 -0.000 0.000 0.280 82 L C -0.440 176.380 176.870 -0.083 0.000 1.006 82 L CA -0.520 54.257 54.840 -0.105 0.000 0.836 82 L CB 0.810 42.828 42.059 -0.068 0.000 1.221 82 L HN 0.122 nan 8.230 nan 0.000 0.418 83 N N 2.206 120.865 118.700 -0.070 0.000 2.467 83 N HA 0.176 4.915 4.740 -0.000 0.000 0.262 83 N C 0.195 175.685 175.510 -0.034 0.000 1.234 83 N CA 0.534 53.551 53.050 -0.055 0.000 0.952 83 N CB 0.834 39.289 38.487 -0.054 0.000 1.158 83 N HN 0.664 nan 8.380 nan 0.000 0.463 84 S N -2.317 113.364 115.700 -0.031 0.000 3.336 84 S HA -0.149 4.321 4.470 -0.000 0.000 0.362 84 S C 0.527 175.122 174.600 -0.008 0.000 0.941 84 S CA 0.385 58.573 58.200 -0.019 0.000 1.297 84 S CB -2.607 60.583 63.200 -0.016 0.000 0.915 84 S HN 0.517 nan 8.310 nan 0.000 0.527 85 V N -0.912 118.997 119.914 -0.009 0.000 3.503 85 V HA 0.870 4.990 4.120 -0.000 0.000 0.300 85 V C 0.673 176.774 176.094 0.012 0.000 1.099 85 V CA 0.079 62.385 62.300 0.011 0.000 1.117 85 V CB 0.951 32.778 31.823 0.007 0.000 1.122 85 V HN 1.407 nan 8.190 nan 0.000 0.476 86 T N -3.051 111.519 114.554 0.026 0.000 2.787 86 T HA 0.388 4.738 4.350 -0.000 0.000 0.297 86 T C 0.852 175.570 174.700 0.029 0.000 1.221 86 T CA 0.056 62.166 62.100 0.017 0.000 1.006 86 T CB 0.859 69.731 68.868 0.007 0.000 1.328 86 T HN 1.249 nan 8.240 nan 0.000 0.509 87 T N -1.842 112.723 114.554 0.019 0.000 2.897 87 T HA -0.124 4.226 4.350 -0.000 0.000 0.271 87 T C 1.466 176.185 174.700 0.031 0.000 1.084 87 T CA 1.723 63.839 62.100 0.028 0.000 1.123 87 T CB -0.601 68.275 68.868 0.015 0.000 0.865 87 T HN 0.674 nan 8.240 nan 0.000 0.496 88 E N 1.641 121.845 120.200 0.006 0.000 2.085 88 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 88 E C 1.742 178.360 176.600 0.029 0.000 0.994 88 E CA 1.296 57.670 56.400 -0.043 0.000 0.801 88 E CB -0.353 29.305 29.700 -0.071 0.000 0.743 88 E HN 0.540 nan 8.360 nan 0.000 0.453 89 D N -0.008 120.469 120.400 0.128 0.000 2.378 89 D HA -0.050 4.589 4.640 -0.000 0.000 0.227 89 D C -0.150 176.369 176.300 0.364 0.000 1.012 89 D CA 0.505 54.678 54.000 0.288 0.000 0.905 89 D CB -0.121 40.816 40.800 0.227 0.000 0.895 89 D HN 0.086 nan 8.370 nan 0.000 0.532 90 T N 1.334 116.041 114.554 0.256 0.000 2.817 90 T HA 0.414 4.764 4.350 -0.000 0.000 0.295 90 T C 0.224 175.108 174.700 0.306 0.000 0.958 90 T CA 0.001 62.249 62.100 0.246 0.000 1.157 90 T CB 0.928 69.885 68.868 0.149 0.000 0.898 90 T HN 0.165 nan 8.240 nan 0.000 0.536 91 A N 3.315 126.299 122.820 0.273 0.000 2.490 91 A HA 0.602 4.922 4.320 -0.000 0.000 0.292 91 A C -0.454 177.148 177.584 0.029 0.000 1.047 91 A CA -1.012 51.080 52.037 0.092 0.000 0.632 91 A CB 0.692 19.611 19.000 -0.134 0.000 1.323 91 A HN 0.526 nan 8.150 nan 0.000 0.448 92 T N 1.575 116.085 114.554 -0.074 0.000 2.743 92 T HA 0.549 4.899 4.350 -0.000 0.000 0.293 92 T C -1.165 173.402 174.700 -0.222 0.000 0.945 92 T CA 0.595 62.649 62.100 -0.076 0.000 1.030 92 T CB -0.237 68.595 68.868 -0.060 0.000 0.912 92 T HN 0.320 nan 8.240 nan 0.000 0.483 93 Y N 2.716 122.927 120.300 -0.148 0.000 2.326 93 Y HA 0.487 5.036 4.550 -0.000 0.000 0.337 93 Y C -0.227 175.640 175.900 -0.054 0.000 1.023 93 Y CA -0.897 57.208 58.100 0.008 0.000 1.143 93 Y CB 0.681 39.180 38.460 0.066 0.000 1.183 93 Y HN 0.564 nan 8.280 nan 0.000 0.485 94 Y N 1.294 121.801 120.300 0.345 0.000 2.524 94 Y HA 0.627 5.176 4.550 -0.000 0.000 0.344 94 Y C -0.141 175.839 175.900 0.133 0.000 1.012 94 Y CA -1.647 56.628 58.100 0.292 0.000 1.068 94 Y CB 1.502 40.200 38.460 0.397 0.000 1.249 94 Y HN 0.670 nan 8.280 nan 0.000 0.468 95 c N 0.526 119.152 118.600 0.043 0.000 2.455 95 c HA 1.041 5.610 4.570 -0.000 0.000 0.320 95 c C -0.289 173.627 174.090 -0.289 0.000 1.226 95 c CA -0.824 55.250 56.329 -0.425 0.000 1.569 95 c CB 0.286 42.224 42.510 -0.952 0.000 2.200 95 c HN 1.071 nan 8.230 nan 0.000 0.491 96 A N 2.939 125.506 122.820 -0.421 0.000 2.606 96 A HA 0.806 5.126 4.320 -0.000 0.000 0.293 96 A C -0.556 176.865 177.584 -0.271 0.000 1.082 96 A CA -0.728 50.918 52.037 -0.652 0.000 0.685 96 A CB 0.908 18.712 19.000 -1.994 0.000 1.284 96 A HN 1.145 nan 8.150 nan 0.000 0.408 97 N N -0.387 118.154 118.700 -0.265 0.000 2.381 97 N HA 0.155 4.894 4.740 -0.000 0.000 0.254 97 N C 0.647 175.952 175.510 -0.342 0.000 1.264 97 N CA -0.359 52.395 53.050 -0.494 0.000 0.942 97 N CB 0.578 38.611 38.487 -0.757 0.000 1.190 97 N HN 0.774 nan 8.380 nan 0.000 0.495 98 W N 0.678 121.682 121.300 -0.494 0.000 2.325 98 W HA -0.171 4.489 4.660 -0.000 0.000 0.299 98 W C 1.292 177.627 176.519 -0.307 0.000 1.215 98 W CA 1.396 58.512 57.345 -0.382 0.000 1.244 98 W CB -0.192 28.998 29.460 -0.450 0.000 1.140 98 W HN 0.605 nan 8.180 nan 0.000 0.523 99 D N -0.910 119.406 120.400 -0.140 0.000 2.264 99 D HA -0.020 4.619 4.640 -0.000 0.000 0.208 99 D C 2.023 178.179 176.300 -0.241 0.000 0.966 99 D CA 1.934 55.803 54.000 -0.218 0.000 0.864 99 D CB -0.471 40.235 40.800 -0.157 0.000 0.933 99 D HN 0.354 nan 8.370 nan 0.000 0.499 100 G N 1.199 109.861 108.800 -0.229 0.000 2.176 100 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.253 100 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.253 100 G C 0.710 175.681 174.900 0.118 0.000 0.979 100 G CA 0.481 45.589 45.100 0.014 0.000 0.641 100 G HN 0.259 nan 8.290 nan 0.000 0.530 101 D N -0.732 119.540 120.400 -0.212 0.000 2.183 101 D HA 0.067 4.707 4.640 -0.000 0.000 0.203 101 D C 0.377 176.591 176.300 -0.143 0.000 0.969 101 D CA 1.104 54.920 54.000 -0.306 0.000 0.842 101 D CB 0.100 40.449 40.800 -0.753 0.000 0.957 101 D HN 0.506 nan 8.370 nan 0.000 0.484 102 Y N -1.053 119.324 120.300 0.127 0.000 2.393 102 Y HA 0.448 4.997 4.550 -0.000 0.000 0.341 102 Y C -0.511 175.440 175.900 0.086 0.000 0.988 102 Y CA -1.333 56.873 58.100 0.177 0.000 1.078 102 Y CB 0.952 39.505 38.460 0.156 0.000 1.203 102 Y HN -0.212 nan 8.280 nan 0.000 0.453 103 W N 0.163 121.612 121.300 0.248 0.000 3.107 103 W HA 0.683 5.343 4.660 -0.000 0.000 0.331 103 W C 0.117 176.736 176.519 0.165 0.000 1.204 103 W CA -1.298 56.153 57.345 0.177 0.000 1.184 103 W CB 1.854 31.382 29.460 0.113 0.000 1.421 103 W HN 0.751 nan 8.180 nan 0.000 0.544 104 G N 0.484 109.511 108.800 0.377 0.000 2.528 104 G HA2 0.350 4.310 3.960 -0.000 0.000 0.289 104 G HA3 0.350 4.310 3.960 -0.000 0.000 0.289 104 G C 0.165 175.244 174.900 0.298 0.000 1.192 104 G CA -0.398 44.846 45.100 0.239 0.000 0.921 104 G HN 0.500 nan 8.290 nan 0.000 0.512 105 Q N -0.250 119.655 119.800 0.175 0.000 2.181 105 Q HA 0.265 4.605 4.340 -0.000 0.000 0.205 105 Q C 1.300 177.366 176.000 0.109 0.000 0.980 105 Q CA 1.018 56.909 55.803 0.147 0.000 0.862 105 Q CB -0.388 28.396 28.738 0.077 0.000 0.905 105 Q HN 1.444 nan 8.270 nan 0.000 0.429 106 G N -0.774 108.015 108.800 -0.018 0.000 3.067 106 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.686 106 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.686 106 G C -0.823 173.932 174.900 -0.241 0.000 1.119 106 G CA -0.353 44.462 45.100 -0.475 0.000 0.790 106 G HN 0.168 nan 8.290 nan 0.000 0.605 107 T N 1.900 116.352 114.554 -0.169 0.000 2.840 107 T HA 0.549 4.898 4.350 -0.000 0.000 0.287 107 T C 0.074 174.782 174.700 0.013 0.000 0.991 107 T CA -0.520 61.556 62.100 -0.040 0.000 0.964 107 T CB 0.980 69.856 68.868 0.013 0.000 0.954 107 T HN 1.509 nan 8.240 nan 0.000 0.438 108 L N 6.975 128.204 121.223 0.011 0.000 2.410 108 L HA 0.612 4.952 4.340 -0.000 0.000 0.273 108 L C -1.011 175.905 176.870 0.077 0.000 1.144 108 L CA 0.359 55.234 54.840 0.058 0.000 0.863 108 L CB 0.562 42.643 42.059 0.037 0.000 1.140 108 L HN 0.444 nan 8.230 nan 0.000 0.463 109 V N 4.422 124.422 119.914 0.143 0.000 2.447 109 V HA 0.394 4.514 4.120 -0.000 0.000 0.292 109 V C -0.097 176.067 176.094 0.117 0.000 1.021 109 V CA -0.566 61.784 62.300 0.085 0.000 0.850 109 V CB 1.638 33.447 31.823 -0.024 0.000 1.005 109 V HN 0.844 nan 8.190 nan 0.000 0.426 110 T N 4.007 118.601 114.554 0.067 0.000 2.767 110 T HA 0.350 4.700 4.350 -0.000 0.000 0.284 110 T C 0.284 175.011 174.700 0.045 0.000 0.973 110 T CA -0.310 61.830 62.100 0.068 0.000 0.996 110 T CB 1.575 70.472 68.868 0.049 0.000 0.927 110 T HN 0.344 nan 8.240 nan 0.000 0.456 111 V N 3.568 123.516 119.914 0.056 0.000 2.135 111 V HA 0.180 4.299 4.120 -0.000 0.000 0.287 111 V C 1.023 177.132 176.094 0.024 0.000 1.607 111 V CA -0.224 62.096 62.300 0.034 0.000 1.585 111 V CB -0.579 31.271 31.823 0.045 0.000 1.470 111 V HN 0.950 nan 8.190 nan 0.000 0.513 112 S N 2.072 117.783 115.700 0.018 0.000 2.598 112 S HA 0.800 5.270 4.470 -0.000 0.000 0.267 112 S C 0.187 174.790 174.600 0.005 0.000 1.189 112 S CA 0.230 58.438 58.200 0.013 0.000 1.010 112 S CB 1.330 64.537 63.200 0.013 0.000 1.084 112 S HN 0.839 nan 8.310 nan 0.000 0.541 113 A N 0.190 123.012 122.820 0.003 0.000 2.446 113 A HA 0.831 5.151 4.320 -0.000 0.000 0.282 113 A C -0.379 177.205 177.584 -0.001 0.000 1.102 113 A CA 0.056 52.093 52.037 -0.000 0.000 0.737 113 A CB 0.544 19.544 19.000 -0.000 0.000 1.212 113 A HN 1.566 nan 8.150 nan 0.000 0.434 114 A N 0.000 122.818 122.820 -0.003 0.000 2.254 114 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 114 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 114 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486