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 1ze3_1_D DATA FIRST_RESID 1 DATA SEQUENCE DLYFNPRFLX XXXXXXXXLS RFENGQELPP GTYRVDIYLN NGYMATRDVT DATA SEQUENCE FNTGDSEQGI VPcLTRAQLA SMGLNTASVA GMNLLADDAc VPLTTMVQDA DATA SEQUENCE TAHLDVGQQR LNLTIPQAFM SNRAR 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 0.000 176.324 176.300 0.041 0.000 2.045 1 D CA 0.000 54.022 54.000 0.036 0.000 0.868 1 D CB 0.000 40.826 40.800 0.044 0.000 0.688 2 L N 1.593 122.841 121.223 0.041 0.000 2.436 2 L HA 0.353 4.692 4.340 -0.002 0.000 0.265 2 L C -0.131 176.776 176.870 0.060 0.000 1.168 2 L CA 0.138 54.977 54.840 -0.001 0.000 0.815 2 L CB 0.083 42.124 42.059 -0.031 0.000 1.109 2 L HN 0.531 nan 8.230 nan 0.000 0.462 3 Y N 2.277 122.462 120.300 -0.193 0.000 2.492 3 Y HA 0.534 5.083 4.550 -0.002 0.000 0.346 3 Y C -1.506 174.232 175.900 -0.270 0.000 0.997 3 Y CA -1.150 56.885 58.100 -0.108 0.000 1.025 3 Y CB 1.723 40.155 38.460 -0.047 0.000 1.263 3 Y HN 0.320 nan 8.280 nan 0.000 0.454 4 F N 4.636 124.139 119.950 -0.745 0.000 2.507 4 F HA 0.315 4.843 4.527 0.001 0.000 0.328 4 F C -0.113 175.166 175.800 -0.869 0.000 1.136 4 F CA -1.007 56.661 58.000 -0.554 0.000 0.930 4 F CB 1.384 40.255 39.000 -0.216 0.000 1.166 4 F HN 0.513 nan 8.300 nan 0.000 0.436 5 N N 5.883 124.399 118.700 -0.306 0.000 2.431 5 N HA 0.115 4.854 4.740 -0.002 0.000 0.265 5 N C -1.516 174.035 175.510 0.069 0.000 1.184 5 N CA -1.612 51.382 53.050 -0.093 0.000 0.943 5 N CB 1.244 39.790 38.487 0.098 0.000 1.080 5 N HN 0.264 nan 8.380 nan 0.000 0.477 6 P HA -0.133 nan 4.420 nan 0.000 0.221 6 P C 0.696 178.030 177.300 0.057 0.000 1.145 6 P CA 1.003 64.140 63.100 0.062 0.000 0.795 6 P CB 0.375 32.112 31.700 0.061 0.000 0.775 7 R N -1.659 118.844 120.500 0.005 0.000 2.285 7 R HA -0.028 4.311 4.340 -0.002 0.000 0.213 7 R C 1.973 178.249 176.300 -0.039 0.000 1.068 7 R CA 0.731 56.803 56.100 -0.047 0.000 1.004 7 R CB -0.668 29.561 30.300 -0.118 0.000 0.873 7 R HN 0.211 nan 8.270 nan 0.000 0.467 8 F N 0.744 120.702 119.950 0.014 0.000 2.407 8 F HA 0.030 4.555 4.527 -0.003 0.000 0.299 8 F C 1.274 177.067 175.800 -0.011 0.000 1.097 8 F CA 0.682 58.684 58.000 0.005 0.000 1.422 8 F CB -0.012 38.993 39.000 0.008 0.000 1.067 8 F HN -0.121 nan 8.300 nan 0.000 0.539 20 S N 1.250 116.987 115.700 0.061 0.000 2.370 20 S HA -0.250 4.219 4.470 -0.002 0.000 0.226 20 S C 1.945 176.549 174.600 0.007 0.000 1.033 20 S CA 1.518 59.752 58.200 0.057 0.000 1.011 20 S CB -0.430 62.789 63.200 0.032 0.000 0.852 20 S HN 0.647 nan 8.310 nan 0.000 0.457 21 R N 0.719 121.139 120.500 -0.134 0.000 2.083 21 R HA -0.089 4.250 4.340 -0.002 0.000 0.237 21 R C 1.827 178.025 176.300 -0.170 0.000 1.137 21 R CA 1.786 57.749 56.100 -0.228 0.000 0.951 21 R CB -1.097 28.938 30.300 -0.442 0.000 0.851 21 R HN 0.439 nan 8.270 nan 0.000 0.434 22 F N 1.813 121.762 119.950 -0.002 0.000 2.171 22 F HA -0.026 4.500 4.527 -0.002 0.000 0.300 22 F C 2.224 178.128 175.800 0.174 0.000 1.090 22 F CA 1.269 59.267 58.000 -0.004 0.000 1.293 22 F CB -0.452 38.407 39.000 -0.236 0.000 1.013 22 F HN 0.098 nan 8.300 nan 0.000 0.486 23 E N -0.313 120.122 120.200 0.391 0.000 2.338 23 E HA -0.126 4.223 4.350 -0.002 0.000 0.197 23 E C 1.033 177.746 176.600 0.189 0.000 1.007 23 E CA 0.635 57.236 56.400 0.334 0.000 0.849 23 E CB -0.208 29.654 29.700 0.270 0.000 0.774 23 E HN 0.365 nan 8.360 nan 0.000 0.506 24 N N -0.586 118.195 118.700 0.135 0.000 2.235 24 N HA 0.053 4.792 4.740 -0.002 0.000 0.209 24 N C 0.765 176.321 175.510 0.075 0.000 1.122 24 N CA 0.744 53.843 53.050 0.082 0.000 0.845 24 N CB 1.592 40.104 38.487 0.043 0.000 1.004 24 N HN 0.257 nan 8.380 nan 0.000 0.499 25 G N 0.258 109.126 108.800 0.112 0.000 2.195 25 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.224 25 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.224 25 G C 0.043 174.992 174.900 0.082 0.000 0.990 25 G CA -0.403 44.756 45.100 0.098 0.000 0.639 25 G HN 0.201 nan 8.290 nan 0.000 0.514 26 Q N 0.383 120.213 119.800 0.050 0.000 2.392 26 Q HA 0.342 4.681 4.340 -0.002 0.000 0.262 26 Q C 1.107 177.169 176.000 0.103 0.000 1.003 26 Q CA 0.418 56.220 55.803 -0.002 0.000 0.888 26 Q CB 0.979 29.624 28.738 -0.154 0.000 1.260 26 Q HN 0.677 nan 8.270 nan 0.000 0.435 27 E N 0.300 120.535 120.200 0.059 0.000 2.251 27 E HA 0.090 4.439 4.350 -0.002 0.000 0.194 27 E C -0.205 176.477 176.600 0.137 0.000 0.964 27 E CA 0.143 56.598 56.400 0.093 0.000 0.868 27 E CB 0.580 30.272 29.700 -0.014 0.000 0.828 27 E HN 0.211 nan 8.360 nan 0.000 0.481 28 L N 1.342 122.574 121.223 0.015 0.000 2.431 28 L HA 0.394 4.733 4.340 -0.002 0.000 0.266 28 L C -2.721 174.113 176.870 -0.061 0.000 0.978 28 L CA -2.259 52.564 54.840 -0.028 0.000 0.822 28 L CB 2.104 43.970 42.059 -0.322 0.000 1.310 28 L HN -0.216 nan 8.230 nan 0.000 0.409 29 P HA 0.446 nan 4.420 nan 0.000 0.278 29 P C -2.828 174.555 177.300 0.138 0.000 1.266 29 P CA -1.896 61.195 63.100 -0.016 0.000 0.807 29 P CB 0.134 31.854 31.700 0.033 0.000 1.094 30 P HA 0.312 nan 4.420 nan 0.000 0.267 30 P C 0.208 177.598 177.300 0.151 0.000 1.200 30 P CA 0.897 64.087 63.100 0.150 0.000 0.772 30 P CB -0.033 31.708 31.700 0.069 0.000 0.855 31 G N 0.421 109.293 108.800 0.120 0.000 2.315 31 G HA2 0.352 4.311 3.960 -0.002 0.000 0.294 31 G HA3 0.352 4.311 3.960 -0.002 0.000 0.294 31 G C -1.636 173.046 174.900 -0.363 0.000 1.300 31 G CA -0.530 44.445 45.100 -0.208 0.000 0.843 31 G HN 0.346 nan 8.290 nan 0.000 0.527 32 T N 0.907 115.130 114.554 -0.553 0.000 2.770 32 T HA 0.661 5.010 4.350 -0.002 0.000 0.283 32 T C -1.359 173.011 174.700 -0.551 0.000 0.988 32 T CA 0.057 61.962 62.100 -0.324 0.000 0.957 32 T CB 0.690 69.467 68.868 -0.151 0.000 0.930 32 T HN 0.369 nan 8.240 nan 0.000 0.443 33 Y N 1.044 121.435 120.300 0.152 0.000 2.462 33 Y HA 0.508 5.057 4.550 -0.002 0.000 0.346 33 Y C 0.486 176.449 175.900 0.105 0.000 0.976 33 Y CA -1.424 56.728 58.100 0.086 0.000 1.044 33 Y CB 1.393 39.852 38.460 -0.002 0.000 1.230 33 Y HN 0.440 nan 8.280 nan 0.000 0.455 34 R N 3.066 123.695 120.500 0.215 0.000 2.242 34 R HA 0.542 4.881 4.340 -0.002 0.000 0.334 34 R C -1.198 175.201 176.300 0.165 0.000 1.071 34 R CA -0.266 55.926 56.100 0.153 0.000 0.922 34 R CB -0.054 30.310 30.300 0.106 0.000 1.023 34 R HN 0.640 nan 8.270 nan 0.000 0.458 35 V N 0.253 120.272 119.914 0.175 0.000 3.040 35 V HA 0.486 4.605 4.120 -0.002 0.000 0.312 35 V C -0.895 175.299 176.094 0.167 0.000 1.115 35 V CA -1.213 61.189 62.300 0.171 0.000 0.998 35 V CB 2.293 34.248 31.823 0.221 0.000 1.042 35 V HN 0.564 nan 8.190 nan 0.000 0.433 36 D N 2.526 123.047 120.400 0.202 0.000 2.280 36 D HA 0.523 5.162 4.640 -0.002 0.000 0.243 36 D C -0.264 176.175 176.300 0.231 0.000 1.129 36 D CA 0.267 54.424 54.000 0.263 0.000 0.848 36 D CB 1.697 42.763 40.800 0.444 0.000 1.107 36 D HN 0.580 nan 8.370 nan 0.000 0.471 37 I N 2.845 123.431 120.570 0.027 0.000 2.331 37 I HA 0.184 4.353 4.170 -0.002 0.000 0.292 37 I C -0.485 175.568 176.117 -0.106 0.000 0.998 37 I CA -0.617 60.690 61.300 0.012 0.000 1.267 37 I CB 0.538 38.496 38.000 -0.070 0.000 1.386 37 I HN 0.161 nan 8.210 nan 0.000 0.476 38 Y N 6.071 126.349 120.300 -0.036 0.000 2.429 38 Y HA 0.595 5.144 4.550 -0.001 0.000 0.342 38 Y C -0.516 175.378 175.900 -0.010 0.000 1.004 38 Y CA -0.882 57.206 58.100 -0.019 0.000 1.075 38 Y CB 2.018 40.506 38.460 0.046 0.000 1.214 38 Y HN 0.349 nan 8.280 nan 0.000 0.455 39 L N 4.301 125.587 121.223 0.106 0.000 2.406 39 L HA 0.515 4.854 4.340 -0.002 0.000 0.272 39 L C -0.628 176.298 176.870 0.093 0.000 0.980 39 L CA -0.732 54.152 54.840 0.074 0.000 0.831 39 L CB 1.045 43.112 42.059 0.014 0.000 1.253 39 L HN 0.744 nan 8.230 nan 0.000 0.406 40 N N 3.985 122.742 118.700 0.095 0.000 2.727 40 N HA -0.295 4.443 4.740 -0.002 0.000 0.249 40 N C 0.087 175.663 175.510 0.111 0.000 1.048 40 N CA 1.362 54.464 53.050 0.086 0.000 0.714 40 N CB -1.485 37.042 38.487 0.066 0.000 0.959 40 N HN 0.950 nan 8.380 nan 0.000 0.544 41 N N -2.850 115.945 118.700 0.157 0.000 2.741 41 N HA -0.185 4.554 4.740 -0.002 0.000 0.251 41 N C 0.236 175.935 175.510 0.315 0.000 1.112 41 N CA 1.015 54.188 53.050 0.205 0.000 0.750 41 N CB -0.836 37.716 38.487 0.108 0.000 1.119 41 N HN 0.621 nan 8.380 nan 0.000 0.561 42 G N -0.236 108.737 108.800 0.290 0.000 2.530 42 G HA2 0.441 4.400 3.960 -0.002 0.000 0.316 42 G HA3 0.441 4.400 3.960 -0.002 0.000 0.316 42 G C -0.949 173.922 174.900 -0.048 0.000 1.298 42 G CA -0.566 44.645 45.100 0.185 0.000 0.948 42 G HN 0.243 nan 8.290 nan 0.000 0.486 43 Y N 3.079 123.133 120.300 -0.410 0.000 2.610 43 Y HA 0.236 4.785 4.550 -0.002 0.000 0.332 43 Y C 1.036 176.684 175.900 -0.420 0.000 1.201 43 Y CA 0.184 57.732 58.100 -0.921 0.000 1.465 43 Y CB 0.798 38.885 38.460 -0.622 0.000 1.283 43 Y HN 0.357 nan 8.280 nan 0.000 0.563 44 M N 4.160 123.016 119.600 -1.240 0.000 2.627 44 M HA 0.435 4.914 4.480 -0.002 0.000 0.236 44 M C 0.054 175.822 176.300 -0.886 0.000 1.483 44 M CA 0.881 55.728 55.300 -0.755 0.000 1.139 44 M CB -0.227 32.129 32.600 -0.408 0.000 1.399 44 M HN 0.654 nan 8.290 nan 0.000 0.549 45 A N -0.236 121.905 122.820 -1.132 0.000 2.515 45 A HA 0.676 4.995 4.320 -0.002 0.000 0.292 45 A C -1.215 176.235 177.584 -0.223 0.000 1.065 45 A CA -0.455 51.267 52.037 -0.526 0.000 0.641 45 A CB 0.693 19.558 19.000 -0.224 0.000 1.306 45 A HN 0.064 nan 8.150 nan 0.000 0.441 46 T N 1.003 115.583 114.554 0.043 0.000 2.965 46 T HA 0.699 5.048 4.350 -0.002 0.000 0.306 46 T C -0.487 174.257 174.700 0.074 0.000 0.991 46 T CA -0.379 61.792 62.100 0.119 0.000 1.001 46 T CB 0.798 69.784 68.868 0.196 0.000 0.984 46 T HN 1.156 nan 8.240 nan 0.000 0.446 47 R N 0.732 121.272 120.500 0.067 0.000 2.741 47 R HA 0.626 4.965 4.340 -0.002 0.000 0.274 47 R C -2.080 174.265 176.300 0.074 0.000 1.029 47 R CA -1.074 55.059 56.100 0.055 0.000 0.880 47 R CB 0.228 30.544 30.300 0.025 0.000 1.264 47 R HN 0.142 nan 8.270 nan 0.000 0.465 48 D N 0.469 120.905 120.400 0.059 0.000 2.389 48 D HA 0.385 5.024 4.640 -0.002 0.000 0.247 48 D C -0.609 175.733 176.300 0.069 0.000 1.128 48 D CA 0.047 54.090 54.000 0.072 0.000 0.884 48 D CB 1.533 42.354 40.800 0.035 0.000 1.194 48 D HN 0.280 nan 8.370 nan 0.000 0.441 49 V N 2.299 122.292 119.914 0.133 0.000 2.686 49 V HA 0.233 4.352 4.120 -0.002 0.000 0.306 49 V C 0.214 176.381 176.094 0.122 0.000 1.065 49 V CA -0.760 61.584 62.300 0.073 0.000 0.894 49 V CB 2.311 34.174 31.823 0.068 0.000 1.004 49 V HN 0.474 nan 8.190 nan 0.000 0.424 50 T N 5.431 119.970 114.554 -0.026 0.000 2.817 50 T HA 0.569 4.918 4.350 -0.002 0.000 0.293 50 T C -0.697 173.960 174.700 -0.071 0.000 0.964 50 T CA 0.271 62.381 62.100 0.016 0.000 1.085 50 T CB 0.129 68.978 68.868 -0.033 0.000 0.921 50 T HN 0.305 nan 8.240 nan 0.000 0.502 51 F N 3.515 123.501 119.950 0.061 0.000 2.449 51 F HA 0.432 4.958 4.527 -0.001 0.000 0.342 51 F C 0.769 176.599 175.800 0.050 0.000 1.127 51 F CA -1.029 57.021 58.000 0.082 0.000 0.975 51 F CB 1.243 40.342 39.000 0.165 0.000 1.146 51 F HN 0.405 nan 8.300 nan 0.000 0.444 52 N N 1.002 119.778 118.700 0.126 0.000 2.459 52 N HA 0.329 5.068 4.740 -0.002 0.000 0.288 52 N C -0.473 175.081 175.510 0.074 0.000 1.186 52 N CA -0.539 52.556 53.050 0.075 0.000 0.917 52 N CB 1.460 39.958 38.487 0.018 0.000 1.219 52 N HN 0.378 nan 8.380 nan 0.000 0.525 53 T N 0.356 114.936 114.554 0.043 0.000 2.940 53 T HA 0.442 4.791 4.350 -0.002 0.000 0.309 53 T C 0.578 175.290 174.700 0.021 0.000 1.056 53 T CA 0.060 62.175 62.100 0.026 0.000 1.137 53 T CB 0.455 69.327 68.868 0.006 0.000 0.976 53 T HN 0.666 nan 8.240 nan 0.000 0.547 54 G N 1.381 110.193 108.800 0.021 0.000 2.506 54 G HA2 0.418 4.377 3.960 -0.002 0.000 0.292 54 G HA3 0.418 4.377 3.960 -0.002 0.000 0.292 54 G C -1.706 173.204 174.900 0.016 0.000 1.425 54 G CA -0.925 44.185 45.100 0.016 0.000 0.788 54 G HN 0.595 nan 8.290 nan 0.000 0.490 55 D N -0.067 120.341 120.400 0.013 0.000 2.348 55 D HA 0.470 5.109 4.640 -0.002 0.000 0.259 55 D C 0.120 176.434 176.300 0.023 0.000 1.296 55 D CA 0.936 54.944 54.000 0.014 0.000 0.931 55 D CB 0.457 41.262 40.800 0.009 0.000 1.067 55 D HN 0.568 nan 8.370 nan 0.000 0.503 56 S N 2.236 117.953 115.700 0.028 0.000 2.558 56 S HA 0.114 4.583 4.470 -0.002 0.000 0.277 56 S C 0.690 175.315 174.600 0.041 0.000 1.143 56 S CA -0.480 57.746 58.200 0.043 0.000 0.865 56 S CB 0.819 64.053 63.200 0.058 0.000 1.102 56 S HN 0.489 nan 8.310 nan 0.000 0.454 57 E N 2.023 122.255 120.200 0.054 0.000 2.265 57 E HA -0.177 4.172 4.350 -0.002 0.000 0.196 57 E C 1.160 177.789 176.600 0.047 0.000 0.996 57 E CA 1.140 57.570 56.400 0.050 0.000 0.832 57 E CB -0.223 29.514 29.700 0.061 0.000 0.756 57 E HN 0.706 nan 8.360 nan 0.000 0.491 58 Q N -0.090 119.741 119.800 0.052 0.000 2.389 58 Q HA 0.080 4.419 4.340 -0.002 0.000 0.204 58 Q C 1.355 177.352 176.000 -0.005 0.000 0.944 58 Q CA 0.532 56.346 55.803 0.018 0.000 0.908 58 Q CB 0.573 29.307 28.738 -0.007 0.000 1.002 58 Q HN 0.594 nan 8.270 nan 0.000 0.493 59 G N 1.776 110.581 108.800 0.009 0.000 2.225 59 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.254 59 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.254 59 G C 0.309 175.217 174.900 0.015 0.000 0.988 59 G CA 0.602 45.699 45.100 -0.005 0.000 0.625 59 G HN 0.457 nan 8.290 nan 0.000 0.527 60 I N -1.982 118.617 120.570 0.048 0.000 2.865 60 I HA 0.872 5.041 4.170 -0.002 0.000 0.302 60 I C -0.142 176.082 176.117 0.178 0.000 1.140 60 I CA -1.511 59.859 61.300 0.117 0.000 1.021 60 I CB 2.505 40.603 38.000 0.164 0.000 1.233 60 I HN 0.515 nan 8.210 nan 0.000 0.427 61 V N 0.709 120.725 119.914 0.171 0.000 2.789 61 V HA 0.738 4.857 4.120 -0.002 0.000 0.311 61 V C -2.802 173.236 176.094 -0.093 0.000 1.073 61 V CA -1.895 60.460 62.300 0.092 0.000 0.921 61 V CB 1.639 33.474 31.823 0.020 0.000 1.009 61 V HN 0.752 nan 8.190 nan 0.000 0.426 62 P HA 0.219 nan 4.420 nan 0.000 0.274 62 P C -0.694 176.364 177.300 -0.403 0.000 1.231 62 P CA -0.126 62.481 63.100 -0.821 0.000 0.790 62 P CB 1.503 32.748 31.700 -0.758 0.000 0.951 63 c N 5.346 123.717 118.600 -0.382 0.000 2.264 63 c HA 0.617 5.185 4.570 -0.002 0.000 0.322 63 c C -0.485 173.501 174.090 -0.174 0.000 1.210 63 c CA -0.457 55.748 56.329 -0.206 0.000 1.539 63 c CB -2.040 40.381 42.510 -0.149 0.000 2.167 63 c HN 0.426 nan 8.230 nan 0.000 0.463 64 L N 6.009 127.151 121.223 -0.135 0.000 2.386 64 L HA 0.564 4.902 4.340 -0.002 0.000 0.271 64 L C 0.795 177.619 176.870 -0.076 0.000 0.993 64 L CA -0.199 54.580 54.840 -0.102 0.000 0.819 64 L CB 2.635 44.636 42.059 -0.097 0.000 1.294 64 L HN 0.731 nan 8.230 nan 0.000 0.414 65 T N -1.788 112.729 114.554 -0.061 0.000 2.847 65 T HA 0.232 4.581 4.350 -0.002 0.000 0.279 65 T C 1.053 175.726 174.700 -0.044 0.000 0.984 65 T CA -0.472 61.598 62.100 -0.049 0.000 0.988 65 T CB 1.471 70.314 68.868 -0.041 0.000 1.040 65 T HN 0.711 nan 8.240 nan 0.000 0.528 66 R N 0.366 120.843 120.500 -0.038 0.000 2.083 66 R HA -0.099 4.240 4.340 -0.002 0.000 0.237 66 R C 2.473 178.756 176.300 -0.027 0.000 1.137 66 R CA 1.656 57.736 56.100 -0.033 0.000 0.951 66 R CB -1.075 29.208 30.300 -0.027 0.000 0.851 66 R HN 0.816 nan 8.270 nan 0.000 0.434 67 A N 0.587 123.391 122.820 -0.026 0.000 1.933 67 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 67 A C 2.068 179.636 177.584 -0.026 0.000 1.175 67 A CA 1.387 53.410 52.037 -0.022 0.000 0.628 67 A CB -0.411 18.576 19.000 -0.020 0.000 0.814 67 A HN 0.525 nan 8.150 nan 0.000 0.444 68 Q N -0.458 119.322 119.800 -0.032 0.000 2.050 68 Q HA -0.086 4.253 4.340 -0.002 0.000 0.202 68 Q C 2.109 178.087 176.000 -0.037 0.000 0.980 68 Q CA 1.454 57.235 55.803 -0.037 0.000 0.840 68 Q CB -0.314 28.397 28.738 -0.044 0.000 0.898 68 Q HN 0.675 nan 8.270 nan 0.000 0.424 69 L N 0.107 121.309 121.223 -0.036 0.000 2.046 69 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 69 L C 2.540 179.397 176.870 -0.021 0.000 1.077 69 L CA 0.953 55.774 54.840 -0.031 0.000 0.747 69 L CB -0.650 41.388 42.059 -0.035 0.000 0.896 69 L HN 0.229 nan 8.230 nan 0.000 0.432 70 A N 0.310 123.120 122.820 -0.017 0.000 1.908 70 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 70 A C 2.502 180.080 177.584 -0.011 0.000 1.181 70 A CA 2.144 54.176 52.037 -0.009 0.000 0.627 70 A CB -0.821 18.174 19.000 -0.008 0.000 0.818 70 A HN 0.534 nan 8.150 nan 0.000 0.445 71 S N -0.858 114.832 115.700 -0.018 0.000 2.469 71 S HA -0.060 4.409 4.470 -0.002 0.000 0.238 71 S C 1.663 176.247 174.600 -0.026 0.000 0.998 71 S CA 1.556 59.743 58.200 -0.020 0.000 0.957 71 S CB -0.474 62.711 63.200 -0.025 0.000 0.764 71 S HN 0.526 nan 8.310 nan 0.000 0.514 72 M N 0.249 119.832 119.600 -0.028 0.000 2.441 72 M HA 0.307 4.786 4.480 -0.002 0.000 0.244 72 M C 1.590 177.880 176.300 -0.018 0.000 1.122 72 M CA 0.660 55.939 55.300 -0.035 0.000 1.041 72 M CB 0.708 33.280 32.600 -0.048 0.000 1.438 72 M HN 0.645 nan 8.290 nan 0.000 0.484 73 G N 0.837 109.633 108.800 -0.006 0.000 2.485 73 G HA2 -0.132 3.826 3.960 -0.002 0.000 0.181 73 G HA3 -0.132 3.826 3.960 -0.002 0.000 0.181 73 G C -0.321 174.593 174.900 0.023 0.000 0.999 73 G CA -0.698 44.407 45.100 0.008 0.000 0.721 73 G HN 0.274 nan 8.290 nan 0.000 0.486 74 L N 2.112 123.348 121.223 0.021 0.000 2.453 74 L HA 0.642 4.981 4.340 -0.002 0.000 0.272 74 L C 0.208 177.102 176.870 0.041 0.000 1.182 74 L CA -0.511 54.352 54.840 0.039 0.000 0.858 74 L CB 0.777 42.847 42.059 0.018 0.000 1.120 74 L HN 0.187 nan 8.230 nan 0.000 0.474 75 N N 1.989 120.730 118.700 0.069 0.000 2.645 75 N HA 0.080 4.819 4.740 -0.002 0.000 0.233 75 N C 0.994 176.544 175.510 0.066 0.000 1.058 75 N CA 0.378 53.464 53.050 0.060 0.000 0.942 75 N CB 0.683 39.209 38.487 0.066 0.000 1.210 75 N HN 0.802 nan 8.380 nan 0.000 0.512 76 T N 0.305 114.881 114.554 0.036 0.000 2.849 76 T HA -0.167 4.182 4.350 -0.002 0.000 0.270 76 T C 1.627 176.348 174.700 0.034 0.000 1.066 76 T CA 1.152 63.267 62.100 0.025 0.000 1.130 76 T CB -0.253 68.620 68.868 0.007 0.000 0.864 76 T HN 0.364 nan 8.240 nan 0.000 0.481 77 A N 1.770 124.613 122.820 0.038 0.000 2.121 77 A HA 0.095 4.413 4.320 -0.002 0.000 0.218 77 A C 2.552 180.172 177.584 0.059 0.000 1.154 77 A CA 1.453 53.512 52.037 0.038 0.000 0.679 77 A CB -0.732 18.285 19.000 0.028 0.000 0.795 77 A HN 0.753 nan 8.150 nan 0.000 0.458 78 S N -1.186 114.572 115.700 0.097 0.000 2.575 78 S HA 0.240 4.709 4.470 -0.002 0.000 0.215 78 S C 0.198 174.939 174.600 0.234 0.000 0.966 78 S CA 0.070 58.364 58.200 0.157 0.000 0.911 78 S CB -0.212 63.100 63.200 0.187 0.000 0.780 78 S HN 0.087 nan 8.310 nan 0.000 0.514 79 V N 2.744 122.737 119.914 0.131 0.000 2.333 79 V HA 0.678 4.797 4.120 -0.002 0.000 0.274 79 V C 0.633 176.742 176.094 0.024 0.000 1.028 79 V CA -0.915 61.413 62.300 0.046 0.000 0.851 79 V CB 0.286 32.075 31.823 -0.056 0.000 1.000 79 V HN 0.527 nan 8.190 nan 0.000 0.456 80 A N 4.099 126.938 122.820 0.033 0.000 2.548 80 A HA 0.490 4.809 4.320 -0.002 0.000 0.247 80 A C 1.595 179.176 177.584 -0.004 0.000 1.067 80 A CA 0.727 52.776 52.037 0.021 0.000 0.757 80 A CB -0.457 18.561 19.000 0.029 0.000 0.996 80 A HN 2.162 nan 8.150 nan 0.000 0.504 81 G N 1.886 110.686 108.800 -0.001 0.000 2.189 81 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.267 81 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.267 81 G C 0.939 175.829 174.900 -0.016 0.000 0.975 81 G CA 0.993 46.088 45.100 -0.009 0.000 0.644 81 G HN 1.091 nan 8.290 nan 0.000 0.537 82 M N 1.167 120.757 119.600 -0.018 0.000 2.296 82 M HA -0.042 4.437 4.480 -0.002 0.000 0.265 82 M C 2.351 178.642 176.300 -0.016 0.000 1.064 82 M CA 2.422 57.708 55.300 -0.024 0.000 1.109 82 M CB -0.331 32.253 32.600 -0.027 0.000 1.396 82 M HN 0.565 nan 8.290 nan 0.000 0.430 83 N N 0.143 118.838 118.700 -0.009 0.000 2.381 83 N HA -0.153 4.586 4.740 -0.002 0.000 0.182 83 N C 1.272 176.777 175.510 -0.009 0.000 1.025 83 N CA 1.158 54.204 53.050 -0.007 0.000 0.888 83 N CB -0.622 37.864 38.487 -0.002 0.000 0.965 83 N HN 0.436 nan 8.380 nan 0.000 0.438 84 L N -0.033 121.184 121.223 -0.010 0.000 2.478 84 L HA 0.166 4.505 4.340 -0.002 0.000 0.223 84 L C 0.611 177.473 176.870 -0.014 0.000 1.140 84 L CA -0.019 54.814 54.840 -0.011 0.000 0.842 84 L CB -0.300 41.753 42.059 -0.010 0.000 0.953 84 L HN 0.223 nan 8.230 nan 0.000 0.452 85 L N 0.217 121.429 121.223 -0.017 0.000 2.452 85 L HA 0.253 4.592 4.340 -0.002 0.000 0.267 85 L C 0.800 177.659 176.870 -0.019 0.000 1.188 85 L CA -0.441 54.386 54.840 -0.021 0.000 0.821 85 L CB 0.559 42.603 42.059 -0.026 0.000 1.102 85 L HN 0.019 nan 8.230 nan 0.000 0.470 86 A N 1.216 124.024 122.820 -0.019 0.000 2.313 86 A HA 0.126 4.445 4.320 -0.002 0.000 0.261 86 A C 0.712 178.284 177.584 -0.020 0.000 1.090 86 A CA -0.483 51.543 52.037 -0.018 0.000 0.807 86 A CB 0.267 19.256 19.000 -0.018 0.000 1.055 86 A HN 0.837 nan 8.150 nan 0.000 0.492 87 D N 0.322 120.711 120.400 -0.018 0.000 2.149 87 D HA -0.143 4.496 4.640 -0.002 0.000 0.198 87 D C 0.846 177.132 176.300 -0.024 0.000 0.990 87 D CA 1.949 55.937 54.000 -0.020 0.000 0.839 87 D CB -0.051 40.739 40.800 -0.017 0.000 0.948 87 D HN 0.738 nan 8.370 nan 0.000 0.460 88 D N -0.255 120.131 120.400 -0.024 0.000 2.342 88 D HA 0.163 4.802 4.640 -0.002 0.000 0.221 88 D C 0.312 176.594 176.300 -0.031 0.000 1.101 88 D CA -0.258 53.726 54.000 -0.027 0.000 0.837 88 D CB -0.374 40.412 40.800 -0.024 0.000 0.938 88 D HN -0.010 nan 8.370 nan 0.000 0.508 89 A N 0.140 122.941 122.820 -0.031 0.000 2.407 89 A HA 0.346 4.665 4.320 -0.002 0.000 0.248 89 A C 0.297 177.855 177.584 -0.043 0.000 1.082 89 A CA -0.566 51.451 52.037 -0.034 0.000 0.785 89 A CB 0.284 19.265 19.000 -0.031 0.000 1.020 89 A HN 0.453 nan 8.150 nan 0.000 0.489 90 c N 2.700 121.271 118.600 -0.048 0.000 2.442 90 c HA 0.335 4.903 4.570 -0.002 0.000 0.362 90 c C 0.725 174.780 174.090 -0.059 0.000 1.242 90 c CA -0.756 55.536 56.329 -0.061 0.000 1.741 90 c CB -1.225 41.245 42.510 -0.067 0.000 2.378 90 c HN 0.564 nan 8.230 nan 0.000 0.549 91 V N 7.902 127.778 119.914 -0.063 0.000 2.493 91 V HA 0.089 4.208 4.120 -0.002 0.000 0.292 91 V C -1.175 174.880 176.094 -0.065 0.000 1.016 91 V CA -0.363 61.900 62.300 -0.062 0.000 1.097 91 V CB 0.382 32.166 31.823 -0.065 0.000 0.947 91 V HN 0.740 nan 8.190 nan 0.000 0.479 92 P HA 0.085 nan 4.420 nan 0.000 0.230 92 P C 0.865 178.126 177.300 -0.065 0.000 1.791 92 P CA -0.298 62.770 63.100 -0.054 0.000 1.020 92 P CB 0.776 32.449 31.700 -0.046 0.000 1.977 93 L N 3.529 124.710 121.223 -0.070 0.000 1.976 93 L HA -0.253 4.086 4.340 -0.002 0.000 0.223 93 L C 2.421 179.240 176.870 -0.084 0.000 1.081 93 L CA 3.170 57.961 54.840 -0.082 0.000 0.784 93 L CB -1.731 40.289 42.059 -0.065 0.000 0.896 93 L HN 0.281 nan 8.230 nan 0.000 0.438 94 T N -4.915 109.607 114.554 -0.053 0.000 2.929 94 T HA -0.148 4.201 4.350 -0.002 0.000 0.271 94 T C 1.549 176.221 174.700 -0.047 0.000 1.085 94 T CA 1.661 63.737 62.100 -0.041 0.000 1.125 94 T CB -1.017 67.844 68.868 -0.012 0.000 0.874 94 T HN 0.657 nan 8.240 nan 0.000 0.494 95 T N -1.236 113.287 114.554 -0.053 0.000 3.046 95 T HA 0.291 4.640 4.350 -0.002 0.000 0.242 95 T C 1.961 176.619 174.700 -0.071 0.000 1.018 95 T CA 0.356 62.428 62.100 -0.048 0.000 1.131 95 T CB -0.347 68.501 68.868 -0.034 0.000 0.904 95 T HN 0.297 nan 8.240 nan 0.000 0.459 96 M N 1.512 121.057 119.600 -0.092 0.000 2.254 96 M HA 0.207 4.686 4.480 -0.002 0.000 0.265 96 M C -0.429 175.745 176.300 -0.211 0.000 1.066 96 M CA 0.971 56.200 55.300 -0.118 0.000 1.123 96 M CB 0.326 32.863 32.600 -0.105 0.000 1.388 96 M HN 0.016 nan 8.290 nan 0.000 0.425 97 V N 2.081 121.831 119.914 -0.274 0.000 2.304 97 V HA 0.200 4.319 4.120 -0.002 0.000 0.278 97 V C -0.292 175.591 176.094 -0.351 0.000 1.018 97 V CA -0.666 61.310 62.300 -0.540 0.000 0.814 97 V CB 0.908 32.400 31.823 -0.552 0.000 1.021 97 V HN 0.293 nan 8.190 nan 0.000 0.440 98 Q N 4.055 123.705 119.800 -0.251 0.000 2.264 98 Q HA -0.056 4.283 4.340 -0.002 0.000 0.296 98 Q C 0.230 176.272 176.000 0.071 0.000 1.103 98 Q CA 0.806 56.605 55.803 -0.006 0.000 0.967 98 Q CB 0.042 28.854 28.738 0.125 0.000 1.090 98 Q HN 0.786 nan 8.270 nan 0.000 0.379 99 D N 0.658 121.080 120.400 0.037 0.000 3.076 99 D HA -0.195 4.444 4.640 -0.002 0.000 0.218 99 D C -0.741 175.588 176.300 0.047 0.000 1.156 99 D CA 1.077 55.108 54.000 0.051 0.000 0.921 99 D CB -1.223 39.625 40.800 0.079 0.000 1.113 99 D HN 0.627 nan 8.370 nan 0.000 0.418 100 A N 0.311 123.135 122.820 0.007 0.000 2.322 100 A HA 0.646 4.964 4.320 -0.002 0.000 0.269 100 A C 0.958 178.548 177.584 0.010 0.000 1.094 100 A CA 0.665 52.705 52.037 0.005 0.000 0.807 100 A CB 0.910 19.877 19.000 -0.057 0.000 1.047 100 A HN 0.262 nan 8.150 nan 0.000 0.487 101 T N -2.106 112.464 114.554 0.027 0.000 2.901 101 T HA 0.816 5.164 4.350 -0.002 0.000 0.293 101 T C -0.658 174.074 174.700 0.054 0.000 1.084 101 T CA -0.140 61.983 62.100 0.038 0.000 1.008 101 T CB 1.847 70.741 68.868 0.044 0.000 1.170 101 T HN 2.029 nan 8.240 nan 0.000 0.509 102 A N 1.360 124.227 122.820 0.079 0.000 2.437 102 A HA 0.724 5.043 4.320 -0.002 0.000 0.293 102 A C -1.376 176.314 177.584 0.176 0.000 1.038 102 A CA -0.670 51.429 52.037 0.103 0.000 0.708 102 A CB 0.954 19.990 19.000 0.060 0.000 1.251 102 A HN 1.234 nan 8.150 nan 0.000 0.409 103 H N 1.300 120.414 119.070 0.074 0.000 2.947 103 H HA 0.613 5.168 4.556 -0.002 0.000 0.354 103 H C -1.849 173.529 175.328 0.083 0.000 1.085 103 H CA -0.516 55.574 56.048 0.069 0.000 1.253 103 H CB 1.437 31.220 29.762 0.034 0.000 1.757 103 H HN 0.741 nan 8.280 nan 0.000 0.523 104 L N 4.347 125.305 121.223 -0.443 0.000 2.272 104 L HA 0.315 4.654 4.340 -0.002 0.000 0.289 104 L C -0.508 176.106 176.870 -0.427 0.000 1.032 104 L CA -0.291 54.372 54.840 -0.294 0.000 0.810 104 L CB 1.001 42.887 42.059 -0.289 0.000 1.205 104 L HN 0.717 nan 8.230 nan 0.000 0.422 105 D N 4.342 124.639 120.400 -0.172 0.000 2.393 105 D HA 0.053 4.692 4.640 -0.002 0.000 0.232 105 D C 1.068 177.286 176.300 -0.137 0.000 1.192 105 D CA -0.059 53.887 54.000 -0.091 0.000 0.882 105 D CB 1.301 42.094 40.800 -0.012 0.000 1.038 105 D HN 0.490 nan 8.370 nan 0.000 0.499 106 V N 4.369 124.175 119.914 -0.179 0.000 2.332 106 V HA -0.193 3.926 4.120 -0.002 0.000 0.248 106 V C 2.553 178.561 176.094 -0.143 0.000 1.055 106 V CA 2.168 64.342 62.300 -0.210 0.000 1.038 106 V CB -0.638 31.057 31.823 -0.214 0.000 0.651 106 V HN 0.705 nan 8.190 nan 0.000 0.450 107 G N -1.036 107.709 108.800 -0.092 0.000 2.442 107 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.219 107 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.219 107 G C 1.481 176.349 174.900 -0.052 0.000 1.141 107 G CA 0.808 45.869 45.100 -0.065 0.000 0.763 107 G HN 0.584 nan 8.290 nan 0.000 0.554 108 Q N -0.845 118.927 119.800 -0.046 0.000 2.408 108 Q HA 0.174 4.513 4.340 -0.002 0.000 0.205 108 Q C 0.394 176.388 176.000 -0.011 0.000 0.919 108 Q CA -0.122 55.668 55.803 -0.022 0.000 0.932 108 Q CB 0.383 29.109 28.738 -0.020 0.000 1.058 108 Q HN 0.496 nan 8.270 nan 0.000 0.517 109 Q N 0.577 120.346 119.800 -0.051 0.000 2.463 109 Q HA -0.215 4.124 4.340 -0.002 0.000 0.299 109 Q C -0.466 175.551 176.000 0.028 0.000 1.353 109 Q CA 0.439 56.212 55.803 -0.050 0.000 0.828 109 Q CB -1.150 27.577 28.738 -0.018 0.000 1.157 109 Q HN 0.246 nan 8.270 nan 0.000 0.436 110 R N 1.104 121.617 120.500 0.022 0.000 2.393 110 R HA 0.458 4.797 4.340 -0.002 0.000 0.315 110 R C -1.172 175.184 176.300 0.094 0.000 0.952 110 R CA -0.818 55.339 56.100 0.095 0.000 0.842 110 R CB 0.878 31.201 30.300 0.038 0.000 1.163 110 R HN 0.144 nan 8.270 nan 0.000 0.450 111 L N 4.929 126.257 121.223 0.175 0.000 2.268 111 L HA 0.354 4.693 4.340 -0.002 0.000 0.289 111 L C -1.134 175.844 176.870 0.180 0.000 1.064 111 L CA 0.017 54.969 54.840 0.188 0.000 0.824 111 L CB 0.738 42.947 42.059 0.249 0.000 1.202 111 L HN 0.611 nan 8.230 nan 0.000 0.433 112 N N 5.924 124.712 118.700 0.147 0.000 2.439 112 N HA 0.488 5.227 4.740 -0.002 0.000 0.249 112 N C -1.163 174.426 175.510 0.131 0.000 1.003 112 N CA -0.391 52.745 53.050 0.144 0.000 0.942 112 N CB 0.900 39.450 38.487 0.105 0.000 1.115 112 N HN 0.520 nan 8.380 nan 0.000 0.505 113 L N 1.751 123.045 121.223 0.119 0.000 2.325 113 L HA 0.587 4.926 4.340 -0.002 0.000 0.278 113 L C -0.043 176.873 176.870 0.077 0.000 1.023 113 L CA -0.634 54.255 54.840 0.082 0.000 0.811 113 L CB 1.868 43.959 42.059 0.054 0.000 1.249 113 L HN 0.402 nan 8.230 nan 0.000 0.431 114 T N 3.450 118.042 114.554 0.062 0.000 2.881 114 T HA 0.655 5.004 4.350 -0.002 0.000 0.290 114 T C -0.560 174.175 174.700 0.058 0.000 1.000 114 T CA -0.330 61.807 62.100 0.062 0.000 0.978 114 T CB 1.728 70.631 68.868 0.058 0.000 0.997 114 T HN 0.294 nan 8.240 nan 0.000 0.443 115 I N 3.896 124.510 120.570 0.073 0.000 2.499 115 I HA 0.354 4.522 4.170 -0.002 0.000 0.288 115 I C -2.502 173.705 176.117 0.151 0.000 1.048 115 I CA -2.677 58.684 61.300 0.102 0.000 1.062 115 I CB 2.716 40.770 38.000 0.090 0.000 1.238 115 I HN 0.325 nan 8.210 nan 0.000 0.426 116 P HA 0.026 nan 4.420 nan 0.000 0.267 116 P C 0.253 177.629 177.300 0.127 0.000 1.200 116 P CA -0.246 62.970 63.100 0.192 0.000 0.772 116 P CB 0.531 32.396 31.700 0.274 0.000 0.855 117 Q N 2.192 122.008 119.800 0.026 0.000 2.181 117 Q HA -0.182 4.157 4.340 -0.002 0.000 0.205 117 Q C 1.975 177.916 176.000 -0.098 0.000 0.980 117 Q CA 1.986 57.780 55.803 -0.015 0.000 0.862 117 Q CB -1.113 27.611 28.738 -0.023 0.000 0.905 117 Q HN 0.584 nan 8.270 nan 0.000 0.429 118 A N -0.419 122.247 122.820 -0.257 0.000 2.125 118 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 118 A C 1.154 178.403 177.584 -0.557 0.000 1.156 118 A CA 0.979 52.730 52.037 -0.477 0.000 0.671 118 A CB -0.444 18.119 19.000 -0.729 0.000 0.794 118 A HN 0.290 nan 8.150 nan 0.000 0.459 119 F N -1.621 118.330 119.950 0.001 0.000 2.682 119 F HA 0.354 4.880 4.527 -0.002 0.000 0.308 119 F C 0.718 176.518 175.800 -0.001 0.000 1.093 119 F CA -0.361 57.639 58.000 -0.000 0.000 1.244 119 F CB 0.059 39.059 39.000 -0.000 0.000 1.052 119 F HN -0.007 nan 8.300 nan 0.000 0.573 120 M N -0.224 119.445 119.600 0.115 0.000 2.342 120 M HA 0.230 4.709 4.480 -0.002 0.000 0.332 120 M C 0.630 176.955 176.300 0.041 0.000 1.166 120 M CA -0.042 55.303 55.300 0.075 0.000 1.086 120 M CB 1.101 33.733 32.600 0.054 0.000 1.541 120 M HN -0.235 nan 8.290 nan 0.000 0.462 121 S N 2.534 118.254 115.700 0.033 0.000 4.139 121 S HA 0.072 4.541 4.470 -0.002 0.000 0.215 121 S C 0.637 175.244 174.600 0.012 0.000 1.390 121 S CA -0.456 57.756 58.200 0.020 0.000 0.885 121 S CB -1.115 62.095 63.200 0.018 0.000 1.560 121 S HN 0.606 nan 8.310 nan 0.000 0.449 122 N N 1.065 119.769 118.700 0.006 0.000 2.204 122 N HA 0.020 4.759 4.740 -0.002 0.000 0.219 122 N C 0.160 175.668 175.510 -0.003 0.000 1.151 122 N CA -0.488 52.563 53.050 0.002 0.000 0.867 122 N CB 0.109 38.596 38.487 -0.000 0.000 1.043 122 N HN 0.346 nan 8.380 nan 0.000 0.516 123 R N 1.073 121.570 120.500 -0.004 0.000 2.640 123 R HA 0.269 4.608 4.340 -0.002 0.000 0.270 123 R C -0.181 176.117 176.300 -0.004 0.000 1.024 123 R CA -0.132 55.964 56.100 -0.006 0.000 1.085 123 R CB 0.319 30.616 30.300 -0.005 0.000 0.963 123 R HN 0.235 nan 8.270 nan 0.000 0.426 124 A N 4.899 127.716 122.820 -0.005 0.000 2.580 124 A HA -0.016 4.303 4.320 -0.002 0.000 0.244 124 A C 0.258 177.841 177.584 -0.002 0.000 1.045 124 A CA 0.510 52.545 52.037 -0.003 0.000 0.761 124 A CB 0.063 19.061 19.000 -0.004 0.000 0.962 124 A HN 0.889 nan 8.150 nan 0.000 0.512 125 R N 0.000 120.500 120.500 -0.001 0.000 2.786 125 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 125 R CA 0.000 56.100 56.100 0.000 0.000 0.921 125 R CB 0.000 30.301 30.300 0.001 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535