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 3oge_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.607 177.584 0.039 0.000 1.274 2 A CA 0.000 52.056 52.037 0.033 0.000 0.836 2 A CB 0.000 19.016 19.000 0.027 0.000 0.831 3 R N 1.273 121.795 120.500 0.036 0.000 2.488 3 R HA 0.100 4.440 4.340 -0.000 0.000 0.306 3 R C 0.711 177.038 176.300 0.045 0.000 1.271 3 R CA -0.220 55.904 56.100 0.041 0.000 1.022 3 R CB -0.277 30.043 30.300 0.033 0.000 1.054 3 R HN 0.579 nan 8.270 nan 0.000 0.500 4 I N 1.348 121.951 120.570 0.056 0.000 2.162 4 I HA -0.151 4.019 4.170 -0.000 0.000 0.238 4 I C 1.668 177.826 176.117 0.068 0.000 1.076 4 I CA 1.312 62.649 61.300 0.062 0.000 1.353 4 I CB -1.303 36.741 38.000 0.073 0.000 1.063 4 I HN 0.497 nan 8.210 nan 0.000 0.408 5 A N 0.331 123.198 122.820 0.078 0.000 3.516 5 A HA 0.592 4.912 4.320 -0.000 0.000 0.164 5 A C 1.796 179.417 177.584 0.062 0.000 1.887 5 A CA 0.346 52.432 52.037 0.082 0.000 0.978 5 A CB -1.224 17.839 19.000 0.105 0.000 1.863 5 A HN 0.303 nan 8.150 nan 0.000 0.697 6 G N -1.265 107.570 108.800 0.060 0.000 2.705 6 G HA2 0.153 4.113 3.960 -0.000 0.000 0.214 6 G HA3 0.153 4.113 3.960 -0.000 0.000 0.214 6 G C 0.276 175.197 174.900 0.036 0.000 1.321 6 G CA 1.616 46.741 45.100 0.041 0.000 0.826 6 G HN 0.952 nan 8.290 nan 0.000 0.595 7 V N 1.295 121.230 119.914 0.035 0.000 2.572 7 V HA 0.395 4.515 4.120 -0.000 0.000 0.274 7 V C -0.929 175.189 176.094 0.039 0.000 1.075 7 V CA -0.229 62.089 62.300 0.030 0.000 1.237 7 V CB 0.255 32.087 31.823 0.016 0.000 1.517 7 V HN 0.418 nan 8.190 nan 0.000 0.616 8 E N 1.864 122.096 120.200 0.055 0.000 2.281 8 E HA 0.572 4.922 4.350 -0.000 0.000 0.266 8 E C -1.518 175.130 176.600 0.080 0.000 0.893 8 E CA -0.661 55.782 56.400 0.072 0.000 0.798 8 E CB 2.822 32.579 29.700 0.095 0.000 1.245 8 E HN 0.301 nan 8.360 nan 0.000 0.410 9 I N 4.290 124.908 120.570 0.080 0.000 2.420 9 I HA 0.264 4.434 4.170 -0.000 0.000 0.282 9 I C -2.257 173.929 176.117 0.115 0.000 1.019 9 I CA -1.861 59.488 61.300 0.081 0.000 1.130 9 I CB 1.204 39.238 38.000 0.057 0.000 1.262 9 I HN 0.252 nan 8.210 nan 0.000 0.454 10 P HA 0.505 nan 4.420 nan 0.000 0.297 10 P C -0.752 176.612 177.300 0.106 0.000 1.342 10 P CA -0.631 62.575 63.100 0.176 0.000 0.801 10 P CB 1.165 32.934 31.700 0.115 0.000 0.920 11 R N 2.417 122.987 120.500 0.116 0.000 2.832 11 R HA 0.329 4.669 4.340 -0.000 0.000 0.271 11 R C 0.485 176.825 176.300 0.066 0.000 0.996 11 R CA -0.791 55.353 56.100 0.073 0.000 0.977 11 R CB 0.935 31.272 30.300 0.062 0.000 1.168 11 R HN 0.349 nan 8.270 nan 0.000 0.482 12 N N 0.232 118.958 118.700 0.042 0.000 2.758 12 N HA -0.217 4.523 4.740 -0.000 0.000 0.245 12 N C -1.063 174.465 175.510 0.030 0.000 1.059 12 N CA 1.553 54.624 53.050 0.034 0.000 0.900 12 N CB -0.691 37.818 38.487 0.036 0.000 1.145 12 N HN 0.516 nan 8.380 nan 0.000 0.590 13 K N 1.073 121.489 120.400 0.027 0.000 2.259 13 K HA 0.341 4.661 4.320 -0.000 0.000 0.252 13 K C 0.063 176.652 176.600 -0.019 0.000 0.936 13 K CA -0.829 55.462 56.287 0.007 0.000 0.810 13 K CB 1.981 34.487 32.500 0.010 0.000 1.143 13 K HN 0.158 nan 8.250 nan 0.000 0.427 14 R N 0.742 121.229 120.500 -0.022 0.000 2.697 14 R HA -0.051 4.289 4.340 -0.000 0.000 0.265 14 R C 1.131 177.405 176.300 -0.045 0.000 1.009 14 R CA -0.156 55.929 56.100 -0.025 0.000 1.099 14 R CB -0.307 29.981 30.300 -0.020 0.000 0.965 14 R HN 0.534 nan 8.270 nan 0.000 0.428 15 V N -0.832 119.064 119.914 -0.031 0.000 2.720 15 V HA -0.222 3.898 4.120 -0.000 0.000 0.256 15 V C 1.631 177.701 176.094 -0.039 0.000 1.082 15 V CA 1.795 64.076 62.300 -0.031 0.000 1.101 15 V CB -0.828 30.990 31.823 -0.007 0.000 0.693 15 V HN 0.947 nan 8.190 nan 0.000 0.479 16 D N 1.069 121.447 120.400 -0.036 0.000 2.263 16 D HA -0.136 4.504 4.640 -0.000 0.000 0.208 16 D C 1.690 177.951 176.300 -0.064 0.000 0.971 16 D CA 1.766 55.746 54.000 -0.034 0.000 0.867 16 D CB -0.090 40.696 40.800 -0.024 0.000 0.929 16 D HN 0.536 nan 8.370 nan 0.000 0.492 17 V N -0.218 119.630 119.914 -0.111 0.000 3.539 17 V HA 0.277 4.397 4.120 -0.000 0.000 0.262 17 V C 2.516 178.388 176.094 -0.371 0.000 1.381 17 V CA 0.363 62.549 62.300 -0.191 0.000 1.060 17 V CB 0.335 32.060 31.823 -0.164 0.000 0.842 17 V HN 0.266 nan 8.190 nan 0.000 0.445 18 A N 0.991 123.634 122.820 -0.296 0.000 1.883 18 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 18 A C 2.081 179.511 177.584 -0.257 0.000 1.186 18 A CA 1.681 53.516 52.037 -0.337 0.000 0.624 18 A CB -0.561 18.363 19.000 -0.127 0.000 0.822 18 A HN 0.345 nan 8.150 nan 0.000 0.444 19 L N 0.300 121.452 121.223 -0.119 0.000 2.189 19 L HA -0.179 4.161 4.340 -0.000 0.000 0.214 19 L C 2.603 179.445 176.870 -0.047 0.000 1.097 19 L CA 2.369 57.190 54.840 -0.031 0.000 0.764 19 L CB -2.117 39.956 42.059 0.022 0.000 0.900 19 L HN 0.434 nan 8.230 nan 0.000 0.436 20 T N -1.186 113.282 114.554 -0.142 0.000 2.699 20 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 20 T C 1.657 176.386 174.700 0.048 0.000 1.036 20 T CA 1.296 63.339 62.100 -0.094 0.000 1.147 20 T CB -0.479 68.297 68.868 -0.154 0.000 0.862 20 T HN 0.391 nan 8.240 nan 0.000 0.446 21 Y N 0.854 121.167 120.300 0.022 0.000 2.680 21 Y HA 0.152 4.702 4.550 -0.000 0.000 0.303 21 Y C 0.906 176.833 175.900 0.046 0.000 1.166 21 Y CA -0.648 57.470 58.100 0.030 0.000 1.344 21 Y CB -0.667 37.812 38.460 0.031 0.000 1.002 21 Y HN 0.240 nan 8.280 nan 0.000 0.537 22 I N -0.919 119.756 120.570 0.175 0.000 2.577 22 I HA 0.032 4.202 4.170 -0.000 0.000 0.300 22 I C -0.425 175.770 176.117 0.131 0.000 0.990 22 I CA -1.009 60.380 61.300 0.148 0.000 1.283 22 I CB 0.733 38.805 38.000 0.120 0.000 1.411 22 I HN -0.088 nan 8.210 nan 0.000 0.515 23 Y N 3.211 123.530 120.300 0.032 0.000 2.452 23 Y HA 0.455 5.005 4.550 -0.000 0.000 0.348 23 Y C 0.881 176.765 175.900 -0.027 0.000 0.985 23 Y CA 0.659 58.761 58.100 0.003 0.000 1.214 23 Y CB 0.435 38.899 38.460 0.006 0.000 1.136 23 Y HN 0.780 nan 8.280 nan 0.000 0.523 24 G N 4.681 113.307 108.800 -0.290 0.000 2.192 24 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.193 24 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.193 24 G C -0.714 173.987 174.900 -0.333 0.000 0.999 24 G CA -0.106 44.821 45.100 -0.289 0.000 0.659 24 G HN 0.503 nan 8.290 nan 0.000 0.503 25 I N 1.697 122.147 120.570 -0.200 0.000 2.439 25 I HA 0.685 4.855 4.170 -0.000 0.000 0.285 25 I C 0.958 177.004 176.117 -0.118 0.000 1.021 25 I CA 0.197 61.404 61.300 -0.156 0.000 1.091 25 I CB 1.518 39.508 38.000 -0.017 0.000 1.242 25 I HN 0.193 nan 8.210 nan 0.000 0.439 26 G N 3.601 112.320 108.800 -0.136 0.000 3.392 26 G HA2 0.257 4.217 3.960 -0.000 0.000 0.188 26 G HA3 0.257 4.217 3.960 -0.000 0.000 0.188 26 G C 0.411 175.273 174.900 -0.064 0.000 1.485 26 G CA -0.130 44.913 45.100 -0.095 0.000 0.943 26 G HN 0.384 nan 8.290 nan 0.000 0.627 27 K N -0.359 120.008 120.400 -0.055 0.000 2.358 27 K HA 0.533 4.853 4.320 -0.000 0.000 0.200 27 K C 1.471 178.056 176.600 -0.026 0.000 1.030 27 K CA 0.909 57.175 56.287 -0.036 0.000 1.097 27 K CB 0.436 32.919 32.500 -0.029 0.000 0.862 27 K HN 0.312 nan 8.250 nan 0.000 0.534 28 A N 0.132 122.929 122.820 -0.038 0.000 1.983 28 A HA 0.166 4.486 4.320 -0.000 0.000 0.207 28 A C 1.638 179.226 177.584 0.006 0.000 1.412 28 A CA 0.075 52.099 52.037 -0.022 0.000 0.750 28 A CB -0.095 18.880 19.000 -0.043 0.000 1.047 28 A HN 0.179 nan 8.150 nan 0.000 0.504 29 R N 0.352 120.823 120.500 -0.048 0.000 2.341 29 R HA 0.005 4.345 4.340 -0.000 0.000 0.213 29 R C 1.856 178.260 176.300 0.173 0.000 1.082 29 R CA 0.761 56.873 56.100 0.020 0.000 1.017 29 R CB -0.256 29.800 30.300 -0.407 0.000 0.860 29 R HN 0.507 nan 8.270 nan 0.000 0.473 30 A N 0.821 123.689 122.820 0.079 0.000 2.021 30 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 30 A C 1.643 179.276 177.584 0.081 0.000 1.163 30 A CA 0.814 52.899 52.037 0.081 0.000 0.676 30 A CB 0.203 19.214 19.000 0.018 0.000 0.818 30 A HN 0.118 nan 8.150 nan 0.000 0.453 31 K N -0.662 119.780 120.400 0.070 0.000 2.358 31 K HA 0.099 4.419 4.320 -0.000 0.000 0.200 31 K C 1.314 177.962 176.600 0.081 0.000 1.030 31 K CA 0.091 56.412 56.287 0.056 0.000 1.097 31 K CB 0.442 32.960 32.500 0.030 0.000 0.862 31 K HN 0.370 nan 8.250 nan 0.000 0.534 32 E N 0.716 121.003 120.200 0.145 0.000 2.478 32 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 32 E C 0.153 176.902 176.600 0.249 0.000 1.045 32 E CA 0.210 56.733 56.400 0.206 0.000 0.868 32 E CB 0.447 30.326 29.700 0.298 0.000 0.885 32 E HN 0.186 nan 8.360 nan 0.000 0.505 33 A N 0.888 123.846 122.820 0.229 0.000 2.827 33 A HA 0.362 4.682 4.320 -0.000 0.000 0.300 33 A C 0.767 178.368 177.584 0.027 0.000 1.237 33 A CA -0.308 51.835 52.037 0.176 0.000 0.964 33 A CB -0.067 19.122 19.000 0.315 0.000 1.143 33 A HN 0.219 nan 8.150 nan 0.000 0.554 34 L N -1.372 119.842 121.223 -0.015 0.000 3.327 34 L HA 0.179 4.519 4.340 -0.000 0.000 0.299 34 L C 1.635 178.467 176.870 -0.064 0.000 1.201 34 L CA 0.575 55.394 54.840 -0.035 0.000 1.059 34 L CB 0.441 42.497 42.059 -0.005 0.000 1.488 34 L HN 0.617 nan 8.230 nan 0.000 0.609 35 E N -0.629 119.524 120.200 -0.079 0.000 2.526 35 E HA 0.117 4.467 4.350 -0.000 0.000 0.208 35 E C 0.740 177.243 176.600 -0.163 0.000 0.997 35 E CA -0.098 56.250 56.400 -0.087 0.000 0.961 35 E CB 0.537 30.212 29.700 -0.041 0.000 1.030 35 E HN 0.055 nan 8.360 nan 0.000 0.483 36 K N 0.835 121.051 120.400 -0.306 0.000 2.533 36 K HA 0.122 4.442 4.320 -0.000 0.000 0.202 36 K C 0.799 176.954 176.600 -0.742 0.000 1.096 36 K CA 0.736 56.679 56.287 -0.573 0.000 1.056 36 K CB 1.693 33.689 32.500 -0.840 0.000 0.890 36 K HN 0.252 nan 8.250 nan 0.000 0.552 37 T N -4.322 109.984 114.554 -0.413 0.000 3.046 37 T HA 0.137 4.487 4.350 -0.000 0.000 0.270 37 T C 0.945 175.563 174.700 -0.136 0.000 0.920 37 T CA 0.527 62.477 62.100 -0.251 0.000 0.874 37 T CB 0.485 69.261 68.868 -0.153 0.000 1.214 37 T HN 0.154 nan 8.240 nan 0.000 0.536 38 G N 2.039 110.764 108.800 -0.125 0.000 2.363 38 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.286 38 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.286 38 G C -0.294 174.576 174.900 -0.051 0.000 0.975 38 G CA 0.425 45.478 45.100 -0.078 0.000 1.309 38 G HN 0.818 nan 8.290 nan 0.000 0.491 39 I N -0.132 120.415 120.570 -0.040 0.000 2.607 39 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 39 I C -0.015 176.092 176.117 -0.017 0.000 1.129 39 I CA -1.314 59.971 61.300 -0.024 0.000 1.042 39 I CB 2.001 39.990 38.000 -0.018 0.000 1.242 39 I HN 0.184 nan 8.210 nan 0.000 0.421 40 N N 6.895 125.586 118.700 -0.014 0.000 2.447 40 N HA 0.121 4.861 4.740 -0.000 0.000 0.263 40 N C -1.866 173.639 175.510 -0.008 0.000 1.226 40 N CA -1.087 51.957 53.050 -0.011 0.000 0.906 40 N CB 0.894 39.376 38.487 -0.009 0.000 1.060 40 N HN 0.301 nan 8.380 nan 0.000 0.468 41 P HA 0.144 nan 4.420 nan 0.000 0.249 41 P C 0.323 177.618 177.300 -0.009 0.000 1.229 41 P CA 0.230 63.325 63.100 -0.008 0.000 0.788 41 P CB 0.280 31.975 31.700 -0.007 0.000 1.072 42 A N 0.056 122.871 122.820 -0.007 0.000 1.872 42 A HA -0.028 4.292 4.320 -0.000 0.000 0.214 42 A C 1.466 179.047 177.584 -0.005 0.000 1.187 42 A CA 1.569 53.603 52.037 -0.006 0.000 0.614 42 A CB -1.718 17.279 19.000 -0.005 0.000 0.826 42 A HN 0.331 nan 8.150 nan 0.000 0.442 43 T N -1.329 113.223 114.554 -0.004 0.000 2.701 43 T HA 0.403 4.753 4.350 -0.000 0.000 0.303 43 T C 0.292 174.991 174.700 -0.002 0.000 1.030 43 T CA -0.568 61.530 62.100 -0.002 0.000 1.010 43 T CB 0.378 69.246 68.868 -0.002 0.000 1.007 43 T HN 0.305 nan 8.240 nan 0.000 0.532 44 R N 0.480 120.981 120.500 0.001 0.000 2.596 44 R HA 0.441 4.781 4.340 -0.000 0.000 0.267 44 R C 1.551 177.854 176.300 0.005 0.000 1.026 44 R CA -0.875 55.227 56.100 0.003 0.000 1.087 44 R CB 0.689 30.993 30.300 0.007 0.000 1.132 44 R HN 0.540 nan 8.270 nan 0.000 0.531 45 V N 1.894 121.812 119.914 0.008 0.000 2.759 45 V HA -0.255 3.865 4.120 -0.000 0.000 0.256 45 V C 2.222 178.325 176.094 0.016 0.000 1.080 45 V CA 1.993 64.301 62.300 0.013 0.000 1.101 45 V CB -0.812 31.022 31.823 0.018 0.000 0.698 45 V HN 0.722 nan 8.190 nan 0.000 0.477 46 K N 2.414 122.823 120.400 0.015 0.000 2.001 46 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 46 K C 0.135 176.742 176.600 0.012 0.000 1.048 46 K CA 1.669 57.965 56.287 0.015 0.000 0.932 46 K CB -0.437 32.072 32.500 0.015 0.000 0.715 46 K HN 0.579 nan 8.250 nan 0.000 0.437 47 D N 2.078 122.483 120.400 0.009 0.000 2.427 47 D HA 0.413 5.053 4.640 -0.000 0.000 0.226 47 D C -0.263 176.041 176.300 0.006 0.000 1.076 47 D CA -0.590 53.414 54.000 0.007 0.000 0.849 47 D CB 1.124 41.927 40.800 0.006 0.000 1.052 47 D HN 0.485 nan 8.370 nan 0.000 0.515 48 L N -1.886 119.340 121.223 0.006 0.000 2.672 48 L HA 0.602 4.942 4.340 -0.000 0.000 0.256 48 L C -0.961 175.912 176.870 0.004 0.000 0.946 48 L CA -1.031 53.812 54.840 0.004 0.000 0.889 48 L CB 1.761 43.823 42.059 0.006 0.000 1.441 48 L HN 0.053 nan 8.230 nan 0.000 0.418 49 T N 1.375 115.931 114.554 0.002 0.000 2.946 49 T HA 0.061 4.411 4.350 -0.000 0.000 0.311 49 T C 1.001 175.703 174.700 0.004 0.000 1.063 49 T CA -0.085 62.016 62.100 0.002 0.000 1.139 49 T CB 0.678 69.545 68.868 -0.001 0.000 0.994 49 T HN 0.697 nan 8.240 nan 0.000 0.547 50 E N 1.577 121.780 120.200 0.004 0.000 2.338 50 E HA -0.030 4.320 4.350 -0.000 0.000 0.197 50 E C 1.941 178.544 176.600 0.005 0.000 1.007 50 E CA 0.646 57.049 56.400 0.006 0.000 0.849 50 E CB -0.311 29.392 29.700 0.005 0.000 0.774 50 E HN 0.732 nan 8.360 nan 0.000 0.506 51 A N 0.646 123.468 122.820 0.003 0.000 2.220 51 A HA 0.041 4.361 4.320 -0.000 0.000 0.211 51 A C 1.817 179.402 177.584 0.001 0.000 1.176 51 A CA 0.127 52.165 52.037 0.001 0.000 0.834 51 A CB 0.071 19.070 19.000 -0.002 0.000 0.868 51 A HN 0.069 nan 8.150 nan 0.000 0.488 52 E N -0.326 119.875 120.200 0.001 0.000 2.318 52 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 52 E C 1.322 177.927 176.600 0.008 0.000 0.998 52 E CA 0.604 57.004 56.400 0.001 0.000 0.859 52 E CB 0.189 29.888 29.700 -0.002 0.000 0.812 52 E HN 0.392 nan 8.360 nan 0.000 0.492 53 V N 0.598 120.519 119.914 0.011 0.000 3.217 53 V HA -0.109 4.011 4.120 -0.000 0.000 0.264 53 V C 1.853 177.959 176.094 0.020 0.000 1.135 53 V CA 0.839 63.150 62.300 0.018 0.000 1.142 53 V CB 0.236 32.070 31.823 0.018 0.000 0.754 53 V HN 0.112 nan 8.190 nan 0.000 0.484 54 V N -0.346 119.577 119.914 0.015 0.000 2.949 54 V HA 0.067 4.187 4.120 -0.000 0.000 0.245 54 V C 2.264 178.368 176.094 0.017 0.000 1.086 54 V CA 0.994 63.302 62.300 0.015 0.000 1.097 54 V CB -0.377 31.451 31.823 0.009 0.000 0.762 54 V HN 0.397 nan 8.190 nan 0.000 0.470 55 R N -0.143 120.364 120.500 0.012 0.000 2.323 55 R HA 0.082 4.422 4.340 -0.000 0.000 0.198 55 R C 1.861 178.175 176.300 0.023 0.000 0.988 55 R CA 0.445 56.551 56.100 0.009 0.000 1.041 55 R CB 0.105 30.398 30.300 -0.011 0.000 0.926 55 R HN 0.342 nan 8.270 nan 0.000 0.476 56 L N 0.140 121.383 121.223 0.034 0.000 2.269 56 L HA 0.075 4.415 4.340 -0.000 0.000 0.200 56 L C 2.181 179.095 176.870 0.073 0.000 1.069 56 L CA 1.330 56.204 54.840 0.056 0.000 0.804 56 L CB -0.641 41.444 42.059 0.044 0.000 0.987 56 L HN 0.164 nan 8.230 nan 0.000 0.468 57 R N -0.094 120.435 120.500 0.049 0.000 2.073 57 R HA -0.129 4.211 4.340 -0.000 0.000 0.229 57 R C 1.888 178.197 176.300 0.015 0.000 1.120 57 R CA 1.120 57.243 56.100 0.038 0.000 0.967 57 R CB -0.058 30.261 30.300 0.031 0.000 0.862 57 R HN 0.287 nan 8.270 nan 0.000 0.436 58 E N 0.241 120.452 120.200 0.018 0.000 2.048 58 E HA -0.272 4.078 4.350 -0.000 0.000 0.202 58 E C 1.751 178.331 176.600 -0.033 0.000 1.021 58 E CA 1.681 58.080 56.400 -0.001 0.000 0.825 58 E CB -0.587 29.123 29.700 0.018 0.000 0.756 58 E HN 0.465 nan 8.360 nan 0.000 0.454 59 Y N 0.821 121.046 120.300 -0.125 0.000 2.497 59 Y HA -0.124 4.426 4.550 -0.000 0.000 0.292 59 Y C 2.057 177.747 175.900 -0.350 0.000 1.137 59 Y CA 0.674 58.648 58.100 -0.210 0.000 1.285 59 Y CB 0.220 38.576 38.460 -0.173 0.000 0.991 59 Y HN -0.179 nan 8.280 nan 0.000 0.556 60 V N -0.253 119.519 119.914 -0.236 0.000 2.599 60 V HA -0.137 3.983 4.120 -0.000 0.000 0.245 60 V C 2.048 177.983 176.094 -0.264 0.000 1.046 60 V CA 1.898 64.042 62.300 -0.259 0.000 1.065 60 V CB -0.076 31.806 31.823 0.097 0.000 0.703 60 V HN 0.360 nan 8.190 nan 0.000 0.464 61 E N 0.027 120.141 120.200 -0.143 0.000 2.340 61 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 61 E C 1.891 178.415 176.600 -0.126 0.000 0.996 61 E CA 0.657 57.025 56.400 -0.053 0.000 0.869 61 E CB 0.171 29.875 29.700 0.006 0.000 0.835 61 E HN 0.627 nan 8.360 nan 0.000 0.493 62 N N -0.780 117.784 118.700 -0.227 0.000 2.305 62 N HA -0.052 4.688 4.740 -0.000 0.000 0.179 62 N C 1.593 176.914 175.510 -0.315 0.000 1.019 62 N CA 1.577 54.502 53.050 -0.208 0.000 0.869 62 N CB 0.099 38.490 38.487 -0.161 0.000 1.000 62 N HN -0.060 nan 8.380 nan 0.000 0.431 63 T N -0.038 114.143 114.554 -0.622 0.000 2.652 63 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 63 T C 0.268 174.725 174.700 -0.405 0.000 1.039 63 T CA 2.004 63.659 62.100 -0.741 0.000 1.153 63 T CB -0.213 67.747 68.868 -1.514 0.000 0.863 63 T HN 0.468 nan 8.240 nan 0.000 0.428 64 W N 1.462 122.666 121.300 -0.161 0.000 3.583 64 W HA 0.677 5.337 4.660 0.000 0.000 0.376 64 W C -0.920 175.566 176.519 -0.055 0.000 1.282 64 W CA -1.482 55.809 57.345 -0.090 0.000 0.959 64 W CB 0.250 29.663 29.460 -0.078 0.000 1.968 64 W HN -0.130 nan 8.180 nan 0.000 0.640 65 K N 0.575 121.188 120.400 0.355 0.000 2.413 65 K HA 0.624 4.944 4.320 -0.000 0.000 0.257 65 K C -0.961 175.755 176.600 0.194 0.000 0.946 65 K CA -0.571 55.847 56.287 0.218 0.000 0.823 65 K CB 1.717 34.291 32.500 0.124 0.000 1.109 65 K HN 0.428 nan 8.250 nan 0.000 0.427 66 L N 0.522 121.867 121.223 0.204 0.000 2.664 66 L HA 0.396 4.736 4.340 -0.000 0.000 0.166 66 L C 0.563 177.558 176.870 0.209 0.000 1.824 66 L CA -0.503 54.440 54.840 0.172 0.000 3.021 66 L CB -0.892 41.284 42.059 0.195 0.000 2.992 66 L HN 0.792 nan 8.230 nan 0.000 0.755 67 E N 0.206 120.541 120.200 0.225 0.000 2.537 67 E HA 0.311 4.661 4.350 -0.000 0.000 0.269 67 E C 0.737 177.356 176.600 0.032 0.000 1.038 67 E CA 0.960 57.455 56.400 0.158 0.000 0.977 67 E CB -0.228 29.530 29.700 0.097 0.000 0.973 67 E HN 0.765 nan 8.360 nan 0.000 0.456 68 G N 2.284 111.017 108.800 -0.111 0.000 2.614 68 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.303 68 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.303 68 G C 0.114 175.003 174.900 -0.019 0.000 1.270 68 G CA 0.802 45.850 45.100 -0.086 0.000 0.988 68 G HN 0.955 nan 8.290 nan 0.000 0.551 69 E N -2.835 117.362 120.200 -0.005 0.000 2.310 69 E HA 0.313 4.663 4.350 -0.000 0.000 0.264 69 E C 1.197 177.803 176.600 0.010 0.000 1.309 69 E CA -0.132 56.277 56.400 0.015 0.000 0.900 69 E CB -0.233 29.475 29.700 0.014 0.000 1.496 69 E HN 1.273 nan 8.360 nan 0.000 0.433 70 L N 0.813 122.085 121.223 0.081 0.000 3.162 70 L HA -0.428 3.912 4.340 -0.000 0.000 0.211 70 L C 2.333 179.289 176.870 0.142 0.000 3.810 70 L CA 3.008 57.926 54.840 0.130 0.000 0.609 70 L CB -0.675 41.507 42.059 0.205 0.000 2.910 70 L HN 0.807 nan 8.230 nan 0.000 0.389 71 R N -0.268 120.285 120.500 0.089 0.000 2.170 71 R HA -0.146 4.194 4.340 -0.000 0.000 0.242 71 R C 1.804 178.059 176.300 -0.074 0.000 1.145 71 R CA 1.897 57.912 56.100 -0.143 0.000 0.984 71 R CB -0.305 29.670 30.300 -0.541 0.000 0.869 71 R HN 0.635 nan 8.270 nan 0.000 0.455 72 A N -0.472 122.328 122.820 -0.034 0.000 2.044 72 A HA 0.032 4.352 4.320 -0.000 0.000 0.213 72 A C 1.969 179.550 177.584 -0.004 0.000 1.169 72 A CA 0.704 52.726 52.037 -0.025 0.000 0.724 72 A CB -0.298 18.688 19.000 -0.024 0.000 0.840 72 A HN 0.504 nan 8.150 nan 0.000 0.463 73 E N 0.239 120.447 120.200 0.014 0.000 2.107 73 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 73 E C 1.593 178.202 176.600 0.015 0.000 0.982 73 E CA 1.258 57.667 56.400 0.015 0.000 0.809 73 E CB -0.015 29.700 29.700 0.025 0.000 0.756 73 E HN 0.277 nan 8.360 nan 0.000 0.459 74 V N 1.242 121.177 119.914 0.036 0.000 2.688 74 V HA -0.241 3.879 4.120 -0.000 0.000 0.256 74 V C 2.301 178.402 176.094 0.012 0.000 1.084 74 V CA 1.668 63.991 62.300 0.038 0.000 1.103 74 V CB -0.545 31.332 31.823 0.091 0.000 0.688 74 V HN 0.387 nan 8.190 nan 0.000 0.480 75 A N -0.291 122.531 122.820 0.003 0.000 1.935 75 A HA 0.157 4.477 4.320 -0.000 0.000 0.214 75 A C 2.377 179.945 177.584 -0.027 0.000 1.178 75 A CA 1.397 53.426 52.037 -0.013 0.000 0.640 75 A CB -0.456 18.535 19.000 -0.014 0.000 0.825 75 A HN 0.513 nan 8.150 nan 0.000 0.447 76 A N 0.471 123.279 122.820 -0.020 0.000 1.929 76 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 76 A C 1.794 179.357 177.584 -0.034 0.000 1.176 76 A CA 1.415 53.438 52.037 -0.024 0.000 0.628 76 A CB -0.545 18.446 19.000 -0.014 0.000 0.816 76 A HN 0.509 nan 8.150 nan 0.000 0.444 77 N N 0.140 118.820 118.700 -0.034 0.000 2.364 77 N HA -0.072 4.668 4.740 -0.000 0.000 0.183 77 N C 1.476 176.934 175.510 -0.086 0.000 1.022 77 N CA 1.339 54.361 53.050 -0.045 0.000 0.883 77 N CB -0.247 38.220 38.487 -0.033 0.000 0.965 77 N HN 0.612 nan 8.380 nan 0.000 0.438 78 I N 0.641 121.144 120.570 -0.112 0.000 2.867 78 I HA -0.069 4.101 4.170 -0.000 0.000 0.265 78 I C 1.802 177.833 176.117 -0.144 0.000 1.162 78 I CA 0.439 61.617 61.300 -0.204 0.000 1.471 78 I CB -0.021 37.833 38.000 -0.243 0.000 1.123 78 I HN -0.057 nan 8.210 nan 0.000 0.440 79 K N 1.049 121.399 120.400 -0.083 0.000 2.152 79 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 79 K C 2.224 178.794 176.600 -0.050 0.000 1.048 79 K CA 1.164 57.418 56.287 -0.055 0.000 0.933 79 K CB -0.225 32.254 32.500 -0.035 0.000 0.721 79 K HN 0.209 nan 8.250 nan 0.000 0.447 80 R N 1.287 121.756 120.500 -0.052 0.000 2.189 80 R HA -0.041 4.299 4.340 -0.000 0.000 0.218 80 R C 1.750 178.024 176.300 -0.043 0.000 1.074 80 R CA 0.745 56.822 56.100 -0.039 0.000 0.991 80 R CB -0.031 30.249 30.300 -0.033 0.000 0.883 80 R HN 0.166 nan 8.270 nan 0.000 0.457 81 L N 0.689 121.870 121.223 -0.071 0.000 2.478 81 L HA 0.005 4.345 4.340 -0.000 0.000 0.223 81 L C 2.394 179.234 176.870 -0.049 0.000 1.140 81 L CA 0.194 54.992 54.840 -0.069 0.000 0.842 81 L CB -0.188 41.791 42.059 -0.132 0.000 0.953 81 L HN 0.264 nan 8.230 nan 0.000 0.452 82 M N 0.757 120.329 119.600 -0.047 0.000 2.659 82 M HA -0.055 4.425 4.480 -0.000 0.000 0.243 82 M C 1.228 177.519 176.300 -0.014 0.000 1.111 82 M CA 0.754 56.039 55.300 -0.026 0.000 1.070 82 M CB -0.645 31.940 32.600 -0.025 0.000 1.525 82 M HN 0.320 nan 8.290 nan 0.000 0.517 83 D N 2.150 122.541 120.400 -0.015 0.000 1.986 83 D HA -0.272 4.368 4.640 -0.000 0.000 0.282 83 D C 1.457 177.756 176.300 -0.001 0.000 1.436 83 D CA 1.461 55.457 54.000 -0.007 0.000 1.179 83 D CB -0.695 40.102 40.800 -0.005 0.000 2.132 83 D HN 0.356 nan 8.370 nan 0.000 0.682 84 I N -0.295 120.278 120.570 0.004 0.000 3.578 84 I HA 0.197 4.367 4.170 -0.000 0.000 0.295 84 I C 1.459 177.585 176.117 0.014 0.000 1.280 84 I CA 0.936 62.241 61.300 0.009 0.000 1.347 84 I CB -0.732 37.275 38.000 0.011 0.000 1.051 84 I HN 0.712 nan 8.210 nan 0.000 0.460 85 G N 2.286 111.094 108.800 0.014 0.000 2.754 85 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.215 85 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.215 85 G C 0.352 175.275 174.900 0.037 0.000 1.121 85 G CA -0.217 44.894 45.100 0.018 0.000 0.954 85 G HN 0.483 nan 8.290 nan 0.000 0.511 86 C N -0.335 118.989 119.300 0.039 0.000 2.741 86 C HA 0.458 4.918 4.460 -0.000 0.000 0.403 86 C C 1.893 176.944 174.990 0.101 0.000 1.282 86 C CA 0.294 59.355 59.018 0.072 0.000 2.053 86 C CB 0.033 27.808 27.740 0.058 0.000 2.731 86 C HN 0.994 nan 8.230 nan 0.000 0.680 87 Y N 1.894 122.210 120.300 0.027 0.000 2.128 87 Y HA -0.122 4.428 4.550 -0.000 0.000 0.284 87 Y C 2.814 178.749 175.900 0.058 0.000 1.154 87 Y CA 2.542 60.662 58.100 0.034 0.000 1.149 87 Y CB -0.420 38.055 38.460 0.024 0.000 0.976 87 Y HN 0.826 nan 8.280 nan 0.000 0.505 88 R N -0.038 120.512 120.500 0.082 0.000 2.285 88 R HA -0.044 4.296 4.340 -0.000 0.000 0.213 88 R C 2.105 178.457 176.300 0.086 0.000 1.068 88 R CA 0.854 56.984 56.100 0.050 0.000 1.004 88 R CB -0.530 29.851 30.300 0.134 0.000 0.873 88 R HN 0.554 nan 8.270 nan 0.000 0.467 89 G N 0.732 109.547 108.800 0.024 0.000 2.411 89 G HA2 0.001 3.961 3.960 -0.000 0.000 0.213 89 G HA3 0.001 3.961 3.960 -0.000 0.000 0.213 89 G C 0.795 175.706 174.900 0.018 0.000 1.166 89 G CA -0.144 44.954 45.100 -0.004 0.000 0.802 89 G HN 0.089 nan 8.290 nan 0.000 0.533 90 L N -1.087 120.115 121.223 -0.035 0.000 2.464 90 L HA 0.215 4.555 4.340 -0.000 0.000 0.224 90 L C 1.759 178.552 176.870 -0.129 0.000 1.219 90 L CA -0.471 54.325 54.840 -0.074 0.000 0.831 90 L CB 0.344 42.341 42.059 -0.104 0.000 1.284 90 L HN 0.267 nan 8.230 nan 0.000 0.522 91 R N -1.137 119.263 120.500 -0.167 0.000 3.594 91 R HA -0.295 4.045 4.340 -0.000 0.000 0.317 91 R C 1.520 177.704 176.300 -0.194 0.000 0.681 91 R CA 2.092 58.061 56.100 -0.217 0.000 1.656 91 R CB -1.804 28.275 30.300 -0.367 0.000 1.720 91 R HN 0.725 nan 8.270 nan 0.000 0.480 92 H N 0.188 119.191 119.070 -0.110 0.000 2.529 92 H HA 0.139 4.695 4.556 -0.000 0.000 0.277 92 H C 1.948 177.243 175.328 -0.055 0.000 0.999 92 H CA 1.362 57.369 56.048 -0.068 0.000 1.256 92 H CB 0.041 29.769 29.762 -0.056 0.000 1.402 92 H HN 0.084 nan 8.280 nan 0.000 0.566 93 R N -0.446 120.080 120.500 0.042 0.000 2.297 93 R HA 0.159 4.499 4.340 -0.000 0.000 0.197 93 R C 1.150 177.441 176.300 -0.014 0.000 0.943 93 R CA 0.393 56.500 56.100 0.011 0.000 1.038 93 R CB 0.487 30.789 30.300 0.003 0.000 0.957 93 R HN -0.026 nan 8.270 nan 0.000 0.484 94 R N -1.443 119.033 120.500 -0.039 0.000 2.549 94 R HA 0.254 4.594 4.340 -0.000 0.000 0.344 94 R C 0.204 176.471 176.300 -0.054 0.000 0.979 94 R CA 0.537 56.611 56.100 -0.043 0.000 1.140 94 R CB 0.908 31.178 30.300 -0.050 0.000 1.377 94 R HN 0.169 nan 8.270 nan 0.000 0.541 95 G N 1.181 109.940 108.800 -0.067 0.000 2.225 95 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.267 95 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.267 95 G C -0.295 174.547 174.900 -0.097 0.000 1.024 95 G CA 0.797 45.851 45.100 -0.076 0.000 0.784 95 G HN 0.216 nan 8.290 nan 0.000 0.507 96 L N 0.561 121.707 121.223 -0.128 0.000 2.342 96 L HA 0.617 4.957 4.340 -0.000 0.000 0.271 96 L C -2.011 174.762 176.870 -0.162 0.000 1.008 96 L CA -2.618 52.153 54.840 -0.115 0.000 0.818 96 L CB 2.500 44.508 42.059 -0.085 0.000 1.296 96 L HN -0.097 nan 8.230 nan 0.000 0.427 97 P HA 0.193 nan 4.420 nan 0.000 0.290 97 P C -0.994 176.276 177.300 -0.050 0.000 1.276 97 P CA -0.387 62.651 63.100 -0.103 0.000 0.808 97 P CB 1.782 33.445 31.700 -0.061 0.000 0.966 98 V N 5.820 125.647 119.914 -0.145 0.000 2.293 98 V HA 0.396 4.516 4.120 -0.000 0.000 0.275 98 V C 0.969 177.078 176.094 0.025 0.000 1.021 98 V CA -0.162 62.078 62.300 -0.100 0.000 0.815 98 V CB 0.408 32.153 31.823 -0.130 0.000 1.025 98 V HN 0.540 nan 8.190 nan 0.000 0.448 99 R N 2.958 123.479 120.500 0.035 0.000 2.569 99 R HA 0.349 4.689 4.340 -0.000 0.000 0.429 99 R C 0.762 177.103 176.300 0.067 0.000 0.994 99 R CA -0.125 56.012 56.100 0.062 0.000 1.089 99 R CB 1.494 31.817 30.300 0.039 0.000 1.420 99 R HN 0.932 nan 8.270 nan 0.000 0.615 100 G N 2.091 110.952 108.800 0.103 0.000 2.222 100 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.234 100 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.234 100 G C -0.107 174.821 174.900 0.048 0.000 0.698 100 G CA 0.529 45.684 45.100 0.092 0.000 1.094 100 G HN 0.411 nan 8.290 nan 0.000 0.316 101 Q N 0.890 120.714 119.800 0.039 0.000 3.065 101 Q HA 0.631 4.971 4.340 -0.000 0.000 0.208 101 Q C 0.718 176.730 176.000 0.020 0.000 1.163 101 Q CA -0.526 55.290 55.803 0.022 0.000 0.338 101 Q CB 0.960 29.706 28.738 0.014 0.000 5.725 101 Q HN 0.510 nan 8.270 nan 0.000 0.301 102 R N 1.100 121.608 120.500 0.014 0.000 2.507 102 R HA 0.276 4.616 4.340 -0.000 0.000 0.298 102 R C -0.256 176.048 176.300 0.008 0.000 1.087 102 R CA 0.157 56.264 56.100 0.012 0.000 0.917 102 R CB 1.380 31.684 30.300 0.007 0.000 1.173 102 R HN 0.672 nan 8.270 nan 0.000 0.472 103 T N -1.293 113.267 114.554 0.011 0.000 3.023 103 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 103 T C 1.730 176.432 174.700 0.003 0.000 1.093 103 T CA 0.371 62.474 62.100 0.005 0.000 1.129 103 T CB 0.162 69.034 68.868 0.006 0.000 0.899 103 T HN 0.429 nan 8.240 nan 0.000 0.491 104 R N 1.781 122.285 120.500 0.006 0.000 2.113 104 R HA -0.156 4.184 4.340 -0.000 0.000 0.231 104 R C 2.318 178.619 176.300 0.002 0.000 1.129 104 R CA 2.527 58.629 56.100 0.004 0.000 0.915 104 R CB -1.039 29.265 30.300 0.005 0.000 0.837 104 R HN 0.651 nan 8.270 nan 0.000 0.430 105 T N -0.139 114.416 114.554 0.002 0.000 3.127 105 T HA 0.045 4.395 4.350 -0.000 0.000 0.207 105 T C 1.131 175.830 174.700 -0.001 0.000 0.912 105 T CA 0.267 62.368 62.100 0.000 0.000 2.256 105 T CB -0.663 68.205 68.868 0.001 0.000 1.591 105 T HN 0.213 nan 8.240 nan 0.000 0.397 106 N N 1.761 120.460 118.700 -0.001 0.000 2.271 106 N HA 0.475 5.215 4.740 -0.000 0.000 0.276 106 N C 0.885 176.392 175.510 -0.005 0.000 1.292 106 N CA 0.836 53.884 53.050 -0.003 0.000 0.934 106 N CB -0.826 37.660 38.487 -0.002 0.000 1.037 106 N HN 1.039 nan 8.380 nan 0.000 0.483 107 A N -1.846 120.970 122.820 -0.007 0.000 3.624 107 A HA -0.137 4.183 4.320 -0.000 0.000 0.211 107 A C 1.034 178.610 177.584 -0.014 0.000 1.309 107 A CA 0.459 52.489 52.037 -0.011 0.000 1.038 107 A CB -1.951 17.042 19.000 -0.012 0.000 1.079 107 A HN 0.390 nan 8.150 nan 0.000 0.731 108 R N 0.094 120.587 120.500 -0.011 0.000 2.316 108 R HA 0.087 4.427 4.340 -0.000 0.000 0.202 108 R C 1.997 178.289 176.300 -0.012 0.000 1.029 108 R CA 1.703 57.797 56.100 -0.011 0.000 1.018 108 R CB -0.744 29.551 30.300 -0.008 0.000 0.888 108 R HN 0.711 nan 8.270 nan 0.000 0.471 109 T N -0.359 114.187 114.554 -0.014 0.000 2.698 109 T HA -0.031 4.319 4.350 -0.000 0.000 0.260 109 T C 1.750 176.438 174.700 -0.021 0.000 1.044 109 T CA 0.949 63.040 62.100 -0.014 0.000 1.149 109 T CB -0.009 68.851 68.868 -0.013 0.000 0.864 109 T HN 0.182 nan 8.240 nan 0.000 0.419 110 R N 0.648 121.131 120.500 -0.030 0.000 2.093 110 R HA 0.146 4.486 4.340 -0.000 0.000 0.224 110 R C 0.910 177.186 176.300 -0.040 0.000 1.101 110 R CA 0.533 56.607 56.100 -0.043 0.000 0.979 110 R CB 0.072 30.331 30.300 -0.067 0.000 0.877 110 R HN 0.298 nan 8.270 nan 0.000 0.441 111 K N 0.286 120.667 120.400 -0.032 0.000 2.319 111 K HA 0.045 4.365 4.320 -0.000 0.000 0.265 111 K C 0.266 176.854 176.600 -0.020 0.000 1.000 111 K CA -0.018 56.254 56.287 -0.026 0.000 0.943 111 K CB 0.791 33.279 32.500 -0.020 0.000 0.950 111 K HN 0.109 nan 8.250 nan 0.000 0.485 112 G N 4.580 113.369 108.800 -0.018 0.000 2.789 112 G HA2 0.079 4.039 3.960 -0.000 0.000 0.281 112 G HA3 0.079 4.039 3.960 -0.000 0.000 0.281 112 G C -2.056 172.837 174.900 -0.011 0.000 0.708 112 G CA -0.690 44.402 45.100 -0.014 0.000 2.067 112 G HN 0.537 nan 8.290 nan 0.000 0.554 113 P HA -0.187 nan 4.420 nan 0.000 0.020 113 P C 0.297 177.594 177.300 -0.006 0.000 0.796 113 P CA 0.512 63.608 63.100 -0.006 0.000 1.034 113 P CB -0.363 31.333 31.700 -0.006 0.000 1.901 114 R N 1.971 122.467 120.500 -0.006 0.000 2.817 114 R HA 0.056 4.396 4.340 -0.000 0.000 0.264 114 R C 1.126 177.423 176.300 -0.005 0.000 1.009 114 R CA 0.467 56.563 56.100 -0.005 0.000 1.133 114 R CB 0.357 30.654 30.300 -0.004 0.000 1.013 114 R HN 0.396 nan 8.270 nan 0.000 0.453 115 K N 1.556 121.953 120.400 -0.005 0.000 3.237 115 K HA 0.126 4.446 4.320 -0.000 0.000 0.197 115 K C -0.430 176.168 176.600 -0.004 0.000 1.133 115 K CA -0.188 56.096 56.287 -0.004 0.000 0.944 115 K CB 1.181 33.678 32.500 -0.005 0.000 0.952 115 K HN 0.609 nan 8.250 nan 0.000 0.515 116 T N 0.000 114.552 114.554 -0.003 0.000 3.816 116 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 116 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 116 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 116 T HN 0.000 nan 8.240 nan 0.000 0.658