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 2a9o_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKILIVDDEK PISDIIKFNM TKEGYEVVTA FNGREALEQF EAEQPDIIIL DATA SEQUENCE DLMLPEIDGL EVAKTIRKTS SVPILMLSAK DSEFDKVIGL ELGADDYVTK DATA SEQUENCE PFSNRELQAR VKALLRR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.714 176.600 0.189 0.000 0.988 2 K CA 0.000 56.392 56.287 0.175 0.000 0.838 2 K CB 0.000 32.657 32.500 0.262 0.000 1.064 3 K N 2.762 123.213 120.400 0.086 0.000 2.274 3 K HA 0.536 4.856 4.320 -0.001 0.000 0.262 3 K C -0.658 175.927 176.600 -0.024 0.000 0.961 3 K CA -0.532 55.782 56.287 0.044 0.000 0.833 3 K CB 0.805 33.322 32.500 0.027 0.000 1.102 3 K HN 0.505 nan 8.250 nan 0.000 0.436 4 I N 5.241 125.776 120.570 -0.058 0.000 2.378 4 I HA 0.194 4.364 4.170 -0.001 0.000 0.291 4 I C -0.534 175.536 176.117 -0.078 0.000 0.992 4 I CA -1.223 60.001 61.300 -0.126 0.000 1.154 4 I CB 1.486 39.349 38.000 -0.227 0.000 1.315 4 I HN 0.460 nan 8.210 nan 0.000 0.448 5 L N 8.567 129.746 121.223 -0.074 0.000 2.278 5 L HA 0.457 4.797 4.340 -0.001 0.000 0.287 5 L C -0.517 176.284 176.870 -0.115 0.000 1.072 5 L CA 0.259 55.055 54.840 -0.073 0.000 0.819 5 L CB 0.324 42.363 42.059 -0.034 0.000 1.176 5 L HN 0.392 nan 8.230 nan 0.000 0.435 6 I N 6.310 126.799 120.570 -0.134 0.000 2.307 6 I HA 0.264 4.433 4.170 -0.001 0.000 0.289 6 I C -0.592 175.393 176.117 -0.219 0.000 1.021 6 I CA -0.643 60.560 61.300 -0.162 0.000 1.224 6 I CB 1.297 39.217 38.000 -0.134 0.000 1.376 6 I HN 0.270 nan 8.210 nan 0.000 0.470 7 V N 5.812 125.608 119.914 -0.196 0.000 2.318 7 V HA 0.429 4.548 4.120 -0.001 0.000 0.271 7 V C -0.282 175.709 176.094 -0.171 0.000 1.030 7 V CA -0.255 61.922 62.300 -0.204 0.000 0.844 7 V CB 1.006 32.738 31.823 -0.151 0.000 1.015 7 V HN 0.682 nan 8.190 nan 0.000 0.460 8 D N 3.039 123.326 120.400 -0.188 0.000 2.886 8 D HA 0.124 4.763 4.640 -0.001 0.000 0.216 8 D C -0.046 176.284 176.300 0.050 0.000 1.256 8 D CA -0.284 53.679 54.000 -0.061 0.000 0.844 8 D CB 2.682 43.469 40.800 -0.022 0.000 1.669 8 D HN 0.609 nan 8.370 nan 0.000 0.513 9 D N 1.567 122.033 120.400 0.110 0.000 2.347 9 D HA -0.077 4.562 4.640 -0.001 0.000 0.213 9 D C -0.227 176.196 176.300 0.205 0.000 0.985 9 D CA 0.474 54.595 54.000 0.201 0.000 0.879 9 D CB 0.306 41.177 40.800 0.118 0.000 0.919 9 D HN 0.381 nan 8.370 nan 0.000 0.526 10 E N 1.036 121.333 120.200 0.162 0.000 2.044 10 E HA 0.138 4.487 4.350 -0.001 0.000 0.282 10 E C 0.661 177.373 176.600 0.187 0.000 1.031 10 E CA -0.386 56.097 56.400 0.138 0.000 0.824 10 E CB 2.019 31.776 29.700 0.095 0.000 1.076 10 E HN 0.014 nan 8.360 nan 0.000 0.395 11 K N 4.131 124.633 120.400 0.169 0.000 2.074 11 K HA -0.162 4.158 4.320 -0.001 0.000 0.209 11 K C -0.900 175.789 176.600 0.148 0.000 1.048 11 K CA 1.594 57.993 56.287 0.187 0.000 0.926 11 K CB -0.424 32.087 32.500 0.019 0.000 0.713 11 K HN 0.274 nan 8.250 nan 0.000 0.444 12 P HA -0.152 nan 4.420 nan 0.000 0.216 12 P C 0.996 178.352 177.300 0.094 0.000 1.150 12 P CA 1.334 64.476 63.100 0.070 0.000 0.837 12 P CB 0.032 31.757 31.700 0.041 0.000 0.786 13 I N -1.298 119.343 120.570 0.118 0.000 2.233 13 I HA -0.195 3.974 4.170 -0.001 0.000 0.243 13 I C 2.507 178.724 176.117 0.168 0.000 1.093 13 I CA 1.427 62.820 61.300 0.156 0.000 1.380 13 I CB -0.953 37.147 38.000 0.166 0.000 1.067 13 I HN 0.001 nan 8.210 nan 0.000 0.413 14 S N 0.918 116.711 115.700 0.155 0.000 2.365 14 S HA -0.265 4.205 4.470 -0.001 0.000 0.225 14 S C 1.748 176.439 174.600 0.151 0.000 1.039 14 S CA 2.161 60.442 58.200 0.135 0.000 1.033 14 S CB -0.346 62.983 63.200 0.215 0.000 0.887 14 S HN 0.366 nan 8.310 nan 0.000 0.447 15 D N 0.899 121.400 120.400 0.168 0.000 2.097 15 D HA -0.046 4.593 4.640 -0.001 0.000 0.195 15 D C 1.902 178.309 176.300 0.178 0.000 0.989 15 D CA 1.177 55.272 54.000 0.159 0.000 0.827 15 D CB -0.460 40.411 40.800 0.118 0.000 0.966 15 D HN 0.467 nan 8.370 nan 0.000 0.456 16 I N 0.569 121.234 120.570 0.157 0.000 2.163 16 I HA -0.265 3.905 4.170 -0.001 0.000 0.243 16 I C 2.304 178.585 176.117 0.273 0.000 1.085 16 I CA 0.900 62.306 61.300 0.177 0.000 1.347 16 I CB -0.135 37.939 38.000 0.124 0.000 1.044 16 I HN -0.013 nan 8.210 nan 0.000 0.408 17 I N 0.376 121.095 120.570 0.248 0.000 2.252 17 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 17 I C 2.591 178.803 176.117 0.159 0.000 1.102 17 I CA 1.282 62.705 61.300 0.206 0.000 1.385 17 I CB -0.452 37.609 38.000 0.101 0.000 1.064 17 I HN 0.173 nan 8.210 nan 0.000 0.414 18 K N 1.197 121.685 120.400 0.147 0.000 2.032 18 K HA -0.271 4.049 4.320 -0.001 0.000 0.209 18 K C 2.285 178.978 176.600 0.156 0.000 1.048 18 K CA 1.903 58.267 56.287 0.127 0.000 0.927 18 K CB -0.354 32.222 32.500 0.127 0.000 0.712 18 K HN 0.159 nan 8.250 nan 0.000 0.441 19 F N 2.012 122.006 119.950 0.072 0.000 2.065 19 F HA -0.267 4.260 4.527 -0.001 0.000 0.298 19 F C 1.548 177.391 175.800 0.071 0.000 1.112 19 F CA 2.470 60.509 58.000 0.065 0.000 1.212 19 F CB -0.575 38.460 39.000 0.058 0.000 0.975 19 F HN 0.199 nan 8.300 nan 0.000 0.476 20 N N -0.564 118.229 118.700 0.154 0.000 2.120 20 N HA -0.193 4.546 4.740 -0.001 0.000 0.188 20 N C 1.814 177.336 175.510 0.021 0.000 1.024 20 N CA 1.724 54.806 53.050 0.054 0.000 0.852 20 N CB -0.167 38.454 38.487 0.224 0.000 1.003 20 N HN 0.217 nan 8.380 nan 0.000 0.424 21 M N 0.278 119.930 119.600 0.087 0.000 2.175 21 M HA -0.034 4.445 4.480 -0.001 0.000 0.264 21 M C 1.885 178.268 176.300 0.138 0.000 1.063 21 M CA 1.316 56.727 55.300 0.185 0.000 1.119 21 M CB -1.358 31.330 32.600 0.147 0.000 1.377 21 M HN 0.130 nan 8.290 nan 0.000 0.415 22 T N 0.516 115.078 114.554 0.013 0.000 2.684 22 T HA -0.188 4.162 4.350 -0.001 0.000 0.267 22 T C 1.950 176.572 174.700 -0.130 0.000 1.036 22 T CA 1.664 63.735 62.100 -0.049 0.000 1.148 22 T CB -0.177 68.646 68.868 -0.075 0.000 0.863 22 T HN 0.298 nan 8.240 nan 0.000 0.436 23 K N 0.660 120.915 120.400 -0.241 0.000 2.147 23 K HA -0.113 4.206 4.320 -0.001 0.000 0.205 23 K C 2.170 178.670 176.600 -0.166 0.000 1.049 23 K CA 1.128 57.257 56.287 -0.264 0.000 0.936 23 K CB -0.031 32.206 32.500 -0.439 0.000 0.722 23 K HN 0.146 nan 8.250 nan 0.000 0.446 24 E N -1.054 119.067 120.200 -0.131 0.000 2.478 24 E HA -0.021 4.329 4.350 -0.001 0.000 0.198 24 E C 0.744 177.136 176.600 -0.347 0.000 1.046 24 E CA 0.951 57.247 56.400 -0.174 0.000 0.870 24 E CB 0.242 29.914 29.700 -0.046 0.000 0.818 24 E HN 0.447 nan 8.360 nan 0.000 0.527 25 G N -1.176 107.468 108.800 -0.260 0.000 2.176 25 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.232 25 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.232 25 G C -0.326 174.421 174.900 -0.256 0.000 0.986 25 G CA 0.118 45.060 45.100 -0.264 0.000 0.643 25 G HN 0.192 nan 8.290 nan 0.000 0.522 26 Y N 0.982 121.260 120.300 -0.037 0.000 2.304 26 Y HA 0.528 5.077 4.550 -0.001 0.000 0.327 26 Y C 0.915 176.800 175.900 -0.025 0.000 1.209 26 Y CA -0.622 57.461 58.100 -0.028 0.000 1.299 26 Y CB 0.734 39.178 38.460 -0.026 0.000 1.249 26 Y HN 0.248 nan 8.280 nan 0.000 0.519 27 E N 1.727 122.021 120.200 0.156 0.000 2.290 27 E HA 0.357 4.706 4.350 -0.001 0.000 0.277 27 E C -1.424 175.222 176.600 0.077 0.000 1.035 27 E CA -0.305 56.146 56.400 0.085 0.000 0.873 27 E CB 0.612 30.346 29.700 0.057 0.000 1.029 27 E HN 0.420 nan 8.360 nan 0.000 0.419 28 V N 5.436 125.382 119.914 0.054 0.000 2.435 28 V HA 0.311 4.431 4.120 -0.001 0.000 0.290 28 V C -0.224 175.879 176.094 0.016 0.000 1.030 28 V CA -0.705 61.613 62.300 0.030 0.000 0.881 28 V CB 1.657 33.503 31.823 0.038 0.000 0.983 28 V HN 0.488 nan 8.190 nan 0.000 0.445 29 V N 3.621 123.530 119.914 -0.008 0.000 2.715 29 V HA 0.756 4.875 4.120 -0.001 0.000 0.310 29 V C 0.146 176.203 176.094 -0.062 0.000 1.054 29 V CA -0.514 61.776 62.300 -0.016 0.000 0.928 29 V CB 2.298 34.114 31.823 -0.013 0.000 1.007 29 V HN 1.000 nan 8.190 nan 0.000 0.437 30 T N 0.392 114.895 114.554 -0.084 0.000 2.893 30 T HA 0.913 5.262 4.350 -0.001 0.000 0.291 30 T C -0.566 173.925 174.700 -0.349 0.000 1.028 30 T CA -0.595 61.351 62.100 -0.257 0.000 0.995 30 T CB 2.052 70.751 68.868 -0.282 0.000 1.051 30 T HN 1.257 nan 8.240 nan 0.000 0.470 31 A N 1.225 123.713 122.820 -0.554 0.000 2.449 31 A HA 0.784 5.103 4.320 -0.001 0.000 0.302 31 A C -0.655 176.534 177.584 -0.658 0.000 1.048 31 A CA -0.936 50.846 52.037 -0.425 0.000 0.708 31 A CB 0.948 19.850 19.000 -0.163 0.000 1.274 31 A HN 0.790 nan 8.150 nan 0.000 0.410 32 F N 0.794 120.749 119.950 0.008 0.000 2.682 32 F HA 0.215 4.743 4.527 0.002 0.000 0.308 32 F C 0.769 176.572 175.800 0.005 0.000 1.093 32 F CA 0.145 58.149 58.000 0.007 0.000 1.244 32 F CB 0.407 39.413 39.000 0.010 0.000 1.052 32 F HN 0.737 nan 8.300 nan 0.000 0.573 33 N N -1.893 116.867 118.700 0.101 0.000 3.020 33 N HA 0.322 5.062 4.740 -0.001 0.000 0.248 33 N C 0.751 176.273 175.510 0.020 0.000 1.480 33 N CA -0.302 52.784 53.050 0.060 0.000 0.874 33 N CB 0.396 38.928 38.487 0.075 0.000 1.433 33 N HN -0.142 nan 8.380 nan 0.000 0.530 34 G N -0.417 108.391 108.800 0.014 0.000 2.422 34 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.218 34 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.218 34 G C 1.259 176.166 174.900 0.011 0.000 1.140 34 G CA 0.894 45.995 45.100 0.000 0.000 0.775 34 G HN 0.669 nan 8.290 nan 0.000 0.545 35 R N 0.528 121.042 120.500 0.024 0.000 2.062 35 R HA -0.032 4.307 4.340 -0.001 0.000 0.231 35 R C 2.450 178.772 176.300 0.037 0.000 1.136 35 R CA 1.634 57.752 56.100 0.031 0.000 0.948 35 R CB -0.316 30.004 30.300 0.033 0.000 0.845 35 R HN 0.425 nan 8.270 nan 0.000 0.430 36 E N 0.077 120.301 120.200 0.041 0.000 2.130 36 E HA -0.243 4.106 4.350 -0.001 0.000 0.196 36 E C 1.964 178.579 176.600 0.024 0.000 0.998 36 E CA 1.258 57.683 56.400 0.042 0.000 0.806 36 E CB -0.184 29.555 29.700 0.064 0.000 0.738 36 E HN 0.500 nan 8.360 nan 0.000 0.459 37 A N 1.394 124.217 122.820 0.006 0.000 1.865 37 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 37 A C 2.235 179.855 177.584 0.059 0.000 1.191 37 A CA 1.297 53.333 52.037 -0.002 0.000 0.623 37 A CB -0.757 18.222 19.000 -0.036 0.000 0.826 37 A HN 0.137 nan 8.150 nan 0.000 0.444 38 L N -0.925 120.338 121.223 0.067 0.000 2.046 38 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 38 L C 2.647 179.609 176.870 0.153 0.000 1.077 38 L CA 1.735 56.660 54.840 0.142 0.000 0.747 38 L CB -0.722 41.395 42.059 0.097 0.000 0.896 38 L HN 0.483 nan 8.230 nan 0.000 0.432 39 E N -0.408 119.841 120.200 0.081 0.000 2.058 39 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 39 E C 2.332 178.954 176.600 0.036 0.000 0.997 39 E CA 1.093 57.523 56.400 0.049 0.000 0.801 39 E CB -0.030 29.692 29.700 0.036 0.000 0.746 39 E HN 0.440 nan 8.360 nan 0.000 0.450 40 Q N -0.089 119.741 119.800 0.049 0.000 2.079 40 Q HA -0.150 4.189 4.340 -0.001 0.000 0.200 40 Q C 2.095 178.129 176.000 0.056 0.000 0.974 40 Q CA 0.910 56.733 55.803 0.034 0.000 0.840 40 Q CB -0.445 28.305 28.738 0.020 0.000 0.898 40 Q HN 0.312 nan 8.270 nan 0.000 0.430 41 F N 2.592 122.521 119.950 -0.035 0.000 2.091 41 F HA -0.215 4.311 4.527 -0.001 0.000 0.299 41 F C 1.903 177.689 175.800 -0.024 0.000 1.103 41 F CA 1.573 59.553 58.000 -0.034 0.000 1.228 41 F CB -0.065 38.913 39.000 -0.037 0.000 0.984 41 F HN -0.011 nan 8.300 nan 0.000 0.477 42 E N 0.695 120.673 120.200 -0.369 0.000 2.072 42 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 42 E C 2.440 178.872 176.600 -0.281 0.000 0.985 42 E CA 1.265 57.392 56.400 -0.456 0.000 0.801 42 E CB -0.924 28.661 29.700 -0.191 0.000 0.750 42 E HN 0.519 nan 8.360 nan 0.000 0.452 43 A N 1.334 124.063 122.820 -0.151 0.000 1.898 43 A HA -0.109 4.211 4.320 -0.001 0.000 0.214 43 A C 1.973 179.500 177.584 -0.094 0.000 1.183 43 A CA 1.040 53.019 52.037 -0.097 0.000 0.622 43 A CB -0.066 18.905 19.000 -0.048 0.000 0.824 43 A HN 0.033 nan 8.150 nan 0.000 0.444 44 E N -0.670 119.478 120.200 -0.087 0.000 2.276 44 E HA 0.003 4.352 4.350 -0.001 0.000 0.193 44 E C -0.268 176.290 176.600 -0.071 0.000 0.983 44 E CA 0.254 56.620 56.400 -0.057 0.000 0.861 44 E CB -0.093 29.594 29.700 -0.021 0.000 0.817 44 E HN 0.684 nan 8.360 nan 0.000 0.485 45 Q N 1.140 120.860 119.800 -0.133 0.000 2.447 45 Q HA -0.142 4.198 4.340 -0.001 0.000 0.348 45 Q C -2.303 173.696 176.000 -0.001 0.000 1.421 45 Q CA -0.039 55.696 55.803 -0.113 0.000 0.978 45 Q CB -1.299 27.367 28.738 -0.120 0.000 1.191 45 Q HN 0.226 nan 8.270 nan 0.000 0.371 46 P HA -0.061 nan 4.420 nan 0.000 0.270 46 P C 0.079 177.406 177.300 0.045 0.000 1.223 46 P CA 0.010 63.137 63.100 0.044 0.000 0.785 46 P CB 0.624 32.353 31.700 0.049 0.000 0.923 47 D N 0.125 120.532 120.400 0.013 0.000 2.289 47 D HA 0.090 4.729 4.640 -0.001 0.000 0.207 47 D C 0.765 177.052 176.300 -0.021 0.000 0.966 47 D CA 1.107 55.111 54.000 0.006 0.000 0.868 47 D CB 0.526 41.331 40.800 0.008 0.000 0.943 47 D HN 0.315 nan 8.370 nan 0.000 0.514 48 I N 0.138 120.677 120.570 -0.052 0.000 2.787 48 I HA 0.238 4.408 4.170 -0.001 0.000 0.294 48 I C -1.824 174.233 176.117 -0.099 0.000 1.365 48 I CA -0.682 60.565 61.300 -0.089 0.000 1.029 48 I CB 2.360 40.274 38.000 -0.143 0.000 1.313 48 I HN -0.324 nan 8.210 nan 0.000 0.431 49 I N 7.426 127.930 120.570 -0.108 0.000 2.404 49 I HA 0.458 4.628 4.170 -0.001 0.000 0.293 49 I C -0.645 175.380 176.117 -0.154 0.000 0.992 49 I CA -0.631 60.596 61.300 -0.123 0.000 1.149 49 I CB 1.756 39.680 38.000 -0.127 0.000 1.315 49 I HN 0.344 nan 8.210 nan 0.000 0.446 50 I N 6.716 127.186 120.570 -0.167 0.000 2.321 50 I HA 0.312 4.482 4.170 -0.001 0.000 0.291 50 I C -0.873 175.129 176.117 -0.193 0.000 0.998 50 I CA -0.622 60.561 61.300 -0.194 0.000 1.227 50 I CB 1.703 39.577 38.000 -0.211 0.000 1.368 50 I HN 0.331 nan 8.210 nan 0.000 0.466 51 L N 7.026 128.122 121.223 -0.211 0.000 2.427 51 L HA 0.445 4.784 4.340 -0.001 0.000 0.264 51 L C -0.481 176.265 176.870 -0.206 0.000 0.989 51 L CA -0.270 54.455 54.840 -0.191 0.000 0.865 51 L CB 1.115 43.068 42.059 -0.177 0.000 1.209 51 L HN 0.447 nan 8.230 nan 0.000 0.430 52 D N 2.614 122.915 120.400 -0.164 0.000 2.368 52 D HA 0.141 4.781 4.640 -0.001 0.000 0.240 52 D C 0.765 177.001 176.300 -0.108 0.000 1.169 52 D CA 0.320 54.242 54.000 -0.130 0.000 0.906 52 D CB 1.011 41.764 40.800 -0.078 0.000 1.187 52 D HN 0.588 nan 8.370 nan 0.000 0.435 53 L N 0.677 121.853 121.223 -0.078 0.000 2.433 53 L HA 0.198 4.538 4.340 -0.001 0.000 0.200 53 L C 0.979 177.846 176.870 -0.005 0.000 1.059 53 L CA 0.079 54.895 54.840 -0.040 0.000 0.835 53 L CB -0.142 41.910 42.059 -0.012 0.000 1.076 53 L HN 0.320 nan 8.230 nan 0.000 0.481 54 M N 2.830 122.436 119.600 0.009 0.000 2.455 54 M HA 0.265 4.745 4.480 -0.001 0.000 0.331 54 M C -1.090 175.221 176.300 0.019 0.000 1.481 54 M CA 0.635 55.948 55.300 0.022 0.000 1.362 54 M CB -0.153 32.466 32.600 0.032 0.000 1.564 54 M HN 0.113 nan 8.290 nan 0.000 0.458 55 L N 4.035 125.268 121.223 0.016 0.000 2.354 55 L HA 0.662 5.002 4.340 -0.001 0.000 0.264 55 L C -2.225 174.662 176.870 0.027 0.000 1.008 55 L CA -2.207 52.645 54.840 0.021 0.000 0.819 55 L CB 2.010 44.073 42.059 0.007 0.000 1.339 55 L HN 0.324 nan 8.230 nan 0.000 0.420 56 P HA 0.136 nan 4.420 nan 0.000 0.270 56 P C -0.091 177.227 177.300 0.030 0.000 1.223 56 P CA 0.096 63.217 63.100 0.034 0.000 0.785 56 P CB 0.596 32.322 31.700 0.043 0.000 0.923 57 E N -0.874 119.342 120.200 0.026 0.000 4.308 57 E HA -0.229 4.120 4.350 -0.001 0.000 0.178 57 E C 0.194 176.805 176.600 0.019 0.000 1.202 57 E CA 1.683 58.097 56.400 0.023 0.000 2.440 57 E CB -1.425 28.292 29.700 0.027 0.000 1.767 57 E HN 0.475 nan 8.360 nan 0.000 0.455 58 I N 2.348 122.928 120.570 0.016 0.000 2.571 58 I HA 0.196 4.365 4.170 -0.001 0.000 0.289 58 I C -0.402 175.718 176.117 0.006 0.000 1.115 58 I CA -0.966 60.340 61.300 0.010 0.000 1.045 58 I CB 1.917 39.921 38.000 0.007 0.000 1.238 58 I HN 0.077 nan 8.210 nan 0.000 0.424 59 D N 4.027 124.430 120.400 0.006 0.000 2.360 59 D HA 0.182 4.821 4.640 -0.001 0.000 0.242 59 D C 1.413 177.706 176.300 -0.012 0.000 1.184 59 D CA -0.314 53.688 54.000 0.004 0.000 0.930 59 D CB 1.097 41.907 40.800 0.016 0.000 1.161 59 D HN 0.614 nan 8.370 nan 0.000 0.447 60 G N 0.151 108.938 108.800 -0.023 0.000 2.469 60 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.220 60 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.220 60 G C 1.432 176.304 174.900 -0.046 0.000 1.136 60 G CA 0.757 45.828 45.100 -0.048 0.000 0.759 60 G HN 0.512 nan 8.290 nan 0.000 0.562 61 L N -0.045 121.166 121.223 -0.020 0.000 2.017 61 L HA -0.045 4.294 4.340 -0.001 0.000 0.208 61 L C 2.937 179.792 176.870 -0.026 0.000 1.073 61 L CA 1.049 55.880 54.840 -0.016 0.000 0.745 61 L CB -0.404 41.661 42.059 0.009 0.000 0.894 61 L HN 0.093 nan 8.230 nan 0.000 0.432 62 E N 0.113 120.304 120.200 -0.016 0.000 2.085 62 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 62 E C 2.385 178.963 176.600 -0.037 0.000 0.994 62 E CA 1.096 57.485 56.400 -0.018 0.000 0.801 62 E CB -0.452 29.244 29.700 -0.006 0.000 0.743 62 E HN 0.280 nan 8.360 nan 0.000 0.453 63 V N 1.633 121.518 119.914 -0.047 0.000 2.255 63 V HA -0.299 3.820 4.120 -0.001 0.000 0.247 63 V C 2.465 178.491 176.094 -0.114 0.000 1.051 63 V CA 2.041 64.296 62.300 -0.074 0.000 1.018 63 V CB -0.999 30.778 31.823 -0.077 0.000 0.641 63 V HN 0.276 nan 8.190 nan 0.000 0.445 64 A N -0.695 122.060 122.820 -0.109 0.000 1.883 64 A HA -0.284 4.036 4.320 -0.001 0.000 0.217 64 A C 2.358 179.876 177.584 -0.109 0.000 1.186 64 A CA 2.250 54.211 52.037 -0.126 0.000 0.624 64 A CB -0.574 18.366 19.000 -0.100 0.000 0.822 64 A HN 0.486 nan 8.150 nan 0.000 0.444 65 K N -1.134 119.222 120.400 -0.073 0.000 2.044 65 K HA -0.161 4.159 4.320 -0.001 0.000 0.210 65 K C 2.158 178.723 176.600 -0.058 0.000 1.049 65 K CA 1.986 58.241 56.287 -0.055 0.000 0.927 65 K CB -0.363 32.117 32.500 -0.034 0.000 0.713 65 K HN 0.531 nan 8.250 nan 0.000 0.443 66 T N 1.517 116.034 114.554 -0.061 0.000 2.737 66 T HA -0.092 4.257 4.350 -0.001 0.000 0.265 66 T C 1.890 176.543 174.700 -0.079 0.000 1.038 66 T CA 1.265 63.336 62.100 -0.049 0.000 1.144 66 T CB -0.137 68.713 68.868 -0.031 0.000 0.866 66 T HN 0.172 nan 8.240 nan 0.000 0.434 67 I N 0.686 121.148 120.570 -0.179 0.000 2.208 67 I HA -0.193 3.977 4.170 -0.001 0.000 0.245 67 I C 2.716 178.713 176.117 -0.200 0.000 1.097 67 I CA 1.123 62.217 61.300 -0.342 0.000 1.363 67 I CB -0.249 37.371 38.000 -0.633 0.000 1.051 67 I HN 0.049 nan 8.210 nan 0.000 0.413 68 R N 1.054 121.470 120.500 -0.140 0.000 2.241 68 R HA -0.102 4.238 4.340 -0.001 0.000 0.224 68 R C 1.984 178.261 176.300 -0.038 0.000 1.101 68 R CA 0.709 56.759 56.100 -0.083 0.000 0.995 68 R CB -0.385 29.872 30.300 -0.072 0.000 0.870 68 R HN 0.415 nan 8.270 nan 0.000 0.463 69 K N -0.194 120.192 120.400 -0.025 0.000 2.152 69 K HA -0.093 4.226 4.320 -0.001 0.000 0.206 69 K C 1.757 178.371 176.600 0.024 0.000 1.048 69 K CA 1.932 58.220 56.287 0.003 0.000 0.933 69 K CB -0.184 32.323 32.500 0.011 0.000 0.721 69 K HN 0.360 nan 8.250 nan 0.000 0.447 70 T N -4.032 110.550 114.554 0.047 0.000 2.958 70 T HA 0.159 4.509 4.350 -0.001 0.000 0.256 70 T C 0.700 175.461 174.700 0.102 0.000 0.983 70 T CA -0.377 61.774 62.100 0.086 0.000 0.924 70 T CB 0.552 69.504 68.868 0.141 0.000 1.136 70 T HN 0.001 nan 8.240 nan 0.000 0.506 71 S N 0.878 116.627 115.700 0.082 0.000 2.546 71 S HA 0.540 5.010 4.470 -0.001 0.000 0.274 71 S C 0.180 174.788 174.600 0.013 0.000 1.121 71 S CA -0.263 57.995 58.200 0.097 0.000 0.887 71 S CB 1.842 65.177 63.200 0.224 0.000 1.094 71 S HN 0.388 nan 8.310 nan 0.000 0.474 72 S N 2.534 118.247 115.700 0.022 0.000 2.573 72 S HA 0.218 4.688 4.470 -0.001 0.000 0.244 72 S C 0.428 175.023 174.600 -0.009 0.000 0.984 72 S CA -0.355 57.842 58.200 -0.006 0.000 1.001 72 S CB 0.045 63.245 63.200 0.000 0.000 0.788 72 S HN 0.761 nan 8.310 nan 0.000 0.456 73 V N 3.165 123.079 119.914 -0.000 0.000 2.617 73 V HA 0.245 4.364 4.120 -0.001 0.000 0.304 73 V C -2.460 173.606 176.094 -0.046 0.000 1.040 73 V CA -1.732 60.570 62.300 0.004 0.000 1.149 73 V CB 0.277 32.132 31.823 0.054 0.000 0.914 73 V HN 0.261 nan 8.190 nan 0.000 0.487 74 P HA 0.203 nan 4.420 nan 0.000 0.262 74 P C -0.737 176.511 177.300 -0.087 0.000 1.182 74 P CA 0.593 63.657 63.100 -0.059 0.000 0.761 74 P CB 0.191 31.860 31.700 -0.053 0.000 0.795 75 I N 3.646 124.159 120.570 -0.095 0.000 2.418 75 I HA 0.319 4.488 4.170 -0.001 0.000 0.287 75 I C -0.145 175.904 176.117 -0.114 0.000 1.008 75 I CA -0.686 60.543 61.300 -0.119 0.000 1.104 75 I CB 1.687 39.607 38.000 -0.132 0.000 1.264 75 I HN 0.154 nan 8.210 nan 0.000 0.438 76 L N 7.352 128.492 121.223 -0.139 0.000 2.277 76 L HA 0.531 4.870 4.340 -0.001 0.000 0.284 76 L C -0.385 176.354 176.870 -0.219 0.000 1.028 76 L CA -0.399 54.349 54.840 -0.154 0.000 0.835 76 L CB 0.668 42.634 42.059 -0.154 0.000 1.215 76 L HN 0.624 nan 8.230 nan 0.000 0.425 77 M N 5.232 124.670 119.600 -0.269 0.000 2.238 77 M HA 0.227 4.707 4.480 -0.001 0.000 0.347 77 M C -0.883 175.087 176.300 -0.549 0.000 1.173 77 M CA -0.038 54.993 55.300 -0.449 0.000 1.147 77 M CB 1.151 33.374 32.600 -0.628 0.000 1.547 77 M HN 0.429 nan 8.290 nan 0.000 0.455 78 L N 3.189 124.129 121.223 -0.473 0.000 2.446 78 L HA 0.610 4.949 4.340 -0.001 0.000 0.268 78 L C -1.123 175.567 176.870 -0.299 0.000 0.975 78 L CA 0.270 54.876 54.840 -0.390 0.000 0.848 78 L CB 1.742 43.562 42.059 -0.399 0.000 1.225 78 L HN 0.699 nan 8.230 nan 0.000 0.410 79 S N 2.708 118.276 115.700 -0.220 0.000 2.541 79 S HA 0.759 5.228 4.470 -0.001 0.000 0.271 79 S C 0.823 175.457 174.600 0.057 0.000 1.133 79 S CA 0.061 58.211 58.200 -0.084 0.000 0.876 79 S CB 1.735 64.869 63.200 -0.109 0.000 1.105 79 S HN 0.935 nan 8.310 nan 0.000 0.470 80 A N 3.167 126.032 122.820 0.076 0.000 2.019 80 A HA 0.112 4.431 4.320 -0.001 0.000 0.219 80 A C 0.765 178.420 177.584 0.118 0.000 1.164 80 A CA 0.947 53.043 52.037 0.098 0.000 0.644 80 A CB -0.449 18.598 19.000 0.079 0.000 0.805 80 A HN 0.729 nan 8.150 nan 0.000 0.449 81 K N 1.556 122.040 120.400 0.139 0.000 2.395 81 K HA 0.067 4.386 4.320 -0.001 0.000 0.283 81 K C -0.611 176.118 176.600 0.215 0.000 1.068 81 K CA 0.573 56.960 56.287 0.166 0.000 1.039 81 K CB 0.280 32.896 32.500 0.193 0.000 0.924 81 K HN 0.537 nan 8.250 nan 0.000 0.468 82 D N 0.404 120.881 120.400 0.129 0.000 2.513 82 D HA -0.057 4.583 4.640 -0.001 0.000 0.222 82 D C 0.354 176.659 176.300 0.008 0.000 1.210 82 D CA -0.355 53.697 54.000 0.086 0.000 0.825 82 D CB 0.113 40.968 40.800 0.091 0.000 1.037 82 D HN 0.269 nan 8.370 nan 0.000 0.506 83 S N -0.469 115.242 115.700 0.017 0.000 2.614 83 S HA 0.093 4.562 4.470 -0.001 0.000 0.265 83 S C 1.248 175.829 174.600 -0.032 0.000 1.303 83 S CA -0.482 57.730 58.200 0.020 0.000 1.000 83 S CB 2.244 65.491 63.200 0.079 0.000 0.935 83 S HN 0.152 nan 8.310 nan 0.000 0.551 84 E N 0.558 120.754 120.200 -0.008 0.000 2.097 84 E HA -0.229 4.121 4.350 -0.001 0.000 0.196 84 E C 1.602 178.184 176.600 -0.030 0.000 1.000 84 E CA 1.473 57.853 56.400 -0.034 0.000 0.804 84 E CB -0.259 29.444 29.700 0.006 0.000 0.740 84 E HN 0.802 nan 8.360 nan 0.000 0.454 85 F N 2.101 122.003 119.950 -0.078 0.000 2.134 85 F HA -0.219 4.308 4.527 -0.001 0.000 0.299 85 F C 1.824 177.572 175.800 -0.087 0.000 1.097 85 F CA 2.006 59.967 58.000 -0.065 0.000 1.264 85 F CB -0.202 38.775 39.000 -0.038 0.000 1.001 85 F HN 0.027 nan 8.300 nan 0.000 0.479 86 D N 0.557 120.934 120.400 -0.038 0.000 2.104 86 D HA -0.183 4.457 4.640 -0.001 0.000 0.194 86 D C 2.207 178.265 176.300 -0.403 0.000 0.994 86 D CA 1.542 55.467 54.000 -0.125 0.000 0.830 86 D CB -0.379 40.438 40.800 0.029 0.000 0.959 86 D HN 0.363 nan 8.370 nan 0.000 0.452 87 K N 0.422 120.445 120.400 -0.628 0.000 2.026 87 K HA -0.074 4.245 4.320 -0.001 0.000 0.208 87 K C 2.283 178.623 176.600 -0.434 0.000 1.048 87 K CA 0.669 56.423 56.287 -0.889 0.000 0.929 87 K CB -0.174 31.920 32.500 -0.677 0.000 0.713 87 K HN -0.025 nan 8.250 nan 0.000 0.439 88 V N 1.474 121.184 119.914 -0.340 0.000 2.295 88 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 88 V C 2.212 178.134 176.094 -0.287 0.000 1.049 88 V CA 1.542 63.685 62.300 -0.262 0.000 1.024 88 V CB -0.345 31.346 31.823 -0.220 0.000 0.648 88 V HN 0.260 nan 8.190 nan 0.000 0.447 89 I N 1.064 121.363 120.570 -0.451 0.000 2.252 89 I HA -0.098 4.071 4.170 -0.001 0.000 0.245 89 I C 2.341 178.347 176.117 -0.184 0.000 1.102 89 I CA 1.739 62.799 61.300 -0.400 0.000 1.385 89 I CB -0.923 36.675 38.000 -0.669 0.000 1.064 89 I HN 0.234 nan 8.210 nan 0.000 0.414 90 G N 0.496 109.232 108.800 -0.107 0.000 2.514 90 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.217 90 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.217 90 G C 1.678 176.590 174.900 0.020 0.000 1.198 90 G CA 1.314 46.452 45.100 0.064 0.000 0.780 90 G HN 0.445 nan 8.290 nan 0.000 0.565 91 L N 0.066 121.284 121.223 -0.008 0.000 2.046 91 L HA -0.033 4.306 4.340 -0.001 0.000 0.208 91 L C 2.881 179.724 176.870 -0.045 0.000 1.077 91 L CA 1.279 56.107 54.840 -0.020 0.000 0.747 91 L CB -0.420 41.617 42.059 -0.037 0.000 0.896 91 L HN 0.280 nan 8.230 nan 0.000 0.432 92 E N -0.171 119.986 120.200 -0.072 0.000 2.150 92 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 92 E C 1.988 178.555 176.600 -0.056 0.000 0.985 92 E CA 0.659 57.019 56.400 -0.067 0.000 0.814 92 E CB -0.002 29.648 29.700 -0.084 0.000 0.752 92 E HN 0.244 nan 8.360 nan 0.000 0.466 93 L N -0.648 120.540 121.223 -0.059 0.000 2.456 93 L HA -0.004 4.336 4.340 -0.001 0.000 0.224 93 L C 1.670 178.511 176.870 -0.048 0.000 1.148 93 L CA 1.741 56.551 54.840 -0.049 0.000 0.825 93 L CB -0.408 41.623 42.059 -0.047 0.000 0.937 93 L HN 0.329 nan 8.230 nan 0.000 0.450 94 G N -2.544 106.229 108.800 -0.045 0.000 2.273 94 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.162 94 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.162 94 G C 0.517 175.387 174.900 -0.051 0.000 1.006 94 G CA -0.137 44.934 45.100 -0.048 0.000 0.704 94 G HN 0.567 nan 8.290 nan 0.000 0.487 95 A N 0.573 123.368 122.820 -0.040 0.000 2.498 95 A HA 0.496 4.815 4.320 -0.001 0.000 0.239 95 A C 1.099 178.669 177.584 -0.024 0.000 1.068 95 A CA 0.971 52.986 52.037 -0.036 0.000 0.766 95 A CB 0.255 19.254 19.000 -0.001 0.000 1.003 95 A HN 0.226 nan 8.150 nan 0.000 0.497 96 D N -0.020 120.359 120.400 -0.035 0.000 2.305 96 D HA 0.041 4.680 4.640 -0.001 0.000 0.206 96 D C -0.197 176.096 176.300 -0.011 0.000 0.974 96 D CA 0.993 54.978 54.000 -0.026 0.000 0.871 96 D CB 0.444 41.222 40.800 -0.036 0.000 0.947 96 D HN 0.640 nan 8.370 nan 0.000 0.516 97 D N -1.454 118.942 120.400 -0.006 0.000 2.622 97 D HA 0.202 4.841 4.640 -0.001 0.000 0.255 97 D C -1.948 174.389 176.300 0.062 0.000 1.246 97 D CA -0.610 53.402 54.000 0.021 0.000 0.795 97 D CB 1.657 42.451 40.800 -0.010 0.000 1.369 97 D HN -0.221 nan 8.370 nan 0.000 0.425 98 Y N 1.200 121.465 120.300 -0.059 0.000 2.323 98 Y HA 0.491 5.041 4.550 -0.000 0.000 0.322 98 Y C -1.724 174.148 175.900 -0.047 0.000 1.133 98 Y CA -0.492 57.572 58.100 -0.060 0.000 1.093 98 Y CB 1.204 39.631 38.460 -0.056 0.000 1.203 98 Y HN 0.158 nan 8.280 nan 0.000 0.427 99 V N 4.842 124.786 119.914 0.049 0.000 2.628 99 V HA 0.599 4.719 4.120 -0.001 0.000 0.306 99 V C -0.198 175.938 176.094 0.069 0.000 1.045 99 V CA -0.596 61.742 62.300 0.062 0.000 0.905 99 V CB 2.202 33.995 31.823 -0.050 0.000 0.997 99 V HN 0.816 nan 8.190 nan 0.000 0.436 100 T N 1.450 116.097 114.554 0.155 0.000 2.929 100 T HA 0.630 4.979 4.350 -0.001 0.000 0.284 100 T C -0.488 174.322 174.700 0.184 0.000 1.014 100 T CA -0.906 61.298 62.100 0.173 0.000 1.051 100 T CB 1.360 70.338 68.868 0.182 0.000 1.028 100 T HN 0.510 nan 8.240 nan 0.000 0.485 101 K N 2.512 123.022 120.400 0.183 0.000 2.172 101 K HA 0.479 4.799 4.320 -0.001 0.000 0.276 101 K C -2.190 174.495 176.600 0.142 0.000 1.013 101 K CA -1.743 54.687 56.287 0.239 0.000 0.913 101 K CB 0.637 33.266 32.500 0.216 0.000 1.055 101 K HN 0.531 nan 8.250 nan 0.000 0.461 102 P HA 0.156 nan 4.420 nan 0.000 0.277 102 P C -1.065 176.304 177.300 0.115 0.000 1.240 102 P CA -0.369 62.769 63.100 0.063 0.000 0.798 102 P CB 0.402 32.082 31.700 -0.032 0.000 0.979 103 F N -1.519 118.444 119.950 0.021 0.000 2.611 103 F HA 0.666 5.192 4.527 -0.001 0.000 0.324 103 F C 0.006 175.820 175.800 0.024 0.000 1.061 103 F CA -1.435 56.578 58.000 0.022 0.000 0.954 103 F CB 1.103 40.113 39.000 0.016 0.000 1.301 103 F HN 0.258 nan 8.300 nan 0.000 0.482 104 S N 1.554 117.372 115.700 0.196 0.000 2.475 104 S HA 0.251 4.720 4.470 -0.001 0.000 0.281 104 S C 0.506 175.256 174.600 0.250 0.000 1.198 104 S CA -0.683 57.584 58.200 0.112 0.000 1.063 104 S CB 0.321 63.576 63.200 0.092 0.000 0.972 104 S HN 0.709 nan 8.310 nan 0.000 0.486 105 N N 4.503 123.299 118.700 0.160 0.000 2.104 105 N HA -0.103 4.637 4.740 -0.001 0.000 0.190 105 N C 1.724 177.341 175.510 0.178 0.000 1.024 105 N CA 1.257 54.446 53.050 0.232 0.000 0.853 105 N CB -0.416 38.171 38.487 0.166 0.000 1.008 105 N HN 0.676 nan 8.380 nan 0.000 0.424 106 R N 0.978 121.551 120.500 0.122 0.000 2.081 106 R HA -0.060 4.279 4.340 -0.001 0.000 0.235 106 R C 2.093 178.449 176.300 0.093 0.000 1.131 106 R CA 1.176 57.333 56.100 0.095 0.000 0.960 106 R CB -0.065 30.276 30.300 0.069 0.000 0.856 106 R HN 0.368 nan 8.270 nan 0.000 0.436 107 E N 0.499 120.760 120.200 0.102 0.000 2.072 107 E HA -0.203 4.146 4.350 -0.001 0.000 0.191 107 E C 2.017 178.666 176.600 0.082 0.000 0.985 107 E CA 0.804 57.256 56.400 0.087 0.000 0.801 107 E CB -0.012 29.744 29.700 0.093 0.000 0.750 107 E HN 0.309 nan 8.360 nan 0.000 0.452 108 L N 0.842 122.134 121.223 0.115 0.000 1.989 108 L HA -0.277 4.062 4.340 -0.001 0.000 0.211 108 L C 2.691 179.583 176.870 0.036 0.000 1.071 108 L CA 1.523 56.391 54.840 0.046 0.000 0.749 108 L CB -0.437 41.654 42.059 0.054 0.000 0.890 108 L HN 0.316 nan 8.230 nan 0.000 0.431 109 Q N -0.425 119.424 119.800 0.081 0.000 2.077 109 Q HA -0.258 4.081 4.340 -0.001 0.000 0.206 109 Q C 2.202 178.250 176.000 0.079 0.000 0.989 109 Q CA 1.987 57.847 55.803 0.095 0.000 0.853 109 Q CB -0.645 28.158 28.738 0.110 0.000 0.907 109 Q HN 0.621 nan 8.270 nan 0.000 0.418 110 A N 1.212 124.069 122.820 0.063 0.000 1.933 110 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 110 A C 2.195 179.799 177.584 0.033 0.000 1.175 110 A CA 1.377 53.443 52.037 0.049 0.000 0.628 110 A CB -0.404 18.623 19.000 0.044 0.000 0.814 110 A HN 0.263 nan 8.150 nan 0.000 0.444 111 R N -0.823 119.689 120.500 0.020 0.000 2.115 111 R HA -0.017 4.323 4.340 -0.001 0.000 0.226 111 R C 2.003 178.291 176.300 -0.020 0.000 1.100 111 R CA 1.173 57.272 56.100 -0.002 0.000 0.980 111 R CB -0.397 29.896 30.300 -0.013 0.000 0.875 111 R HN 0.390 nan 8.270 nan 0.000 0.445 112 V N 1.520 121.416 119.914 -0.031 0.000 2.295 112 V HA -0.288 3.832 4.120 -0.001 0.000 0.246 112 V C 2.379 178.466 176.094 -0.013 0.000 1.049 112 V CA 1.827 64.085 62.300 -0.071 0.000 1.024 112 V CB -0.452 31.279 31.823 -0.153 0.000 0.648 112 V HN 0.302 nan 8.190 nan 0.000 0.447 113 K N 0.264 120.699 120.400 0.058 0.000 2.032 113 K HA -0.222 4.097 4.320 -0.001 0.000 0.209 113 K C 2.192 178.817 176.600 0.042 0.000 1.048 113 K CA 1.750 58.088 56.287 0.086 0.000 0.927 113 K CB -0.406 32.148 32.500 0.090 0.000 0.712 113 K HN 0.417 nan 8.250 nan 0.000 0.441 114 A N 1.267 124.102 122.820 0.025 0.000 1.908 114 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 114 A C 2.146 179.732 177.584 0.004 0.000 1.181 114 A CA 1.482 53.526 52.037 0.013 0.000 0.627 114 A CB -0.644 18.362 19.000 0.010 0.000 0.818 114 A HN 0.345 nan 8.150 nan 0.000 0.445 115 L N -0.831 120.387 121.223 -0.009 0.000 2.056 115 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 115 L C 2.585 179.447 176.870 -0.013 0.000 1.078 115 L CA 0.984 55.813 54.840 -0.019 0.000 0.749 115 L CB -0.564 41.471 42.059 -0.041 0.000 0.901 115 L HN 0.378 nan 8.230 nan 0.000 0.433 116 L N -0.469 120.750 121.223 -0.006 0.000 2.042 116 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 116 L C 2.838 179.720 176.870 0.019 0.000 1.076 116 L CA 1.197 56.044 54.840 0.012 0.000 0.749 116 L CB -0.557 41.528 42.059 0.043 0.000 0.893 116 L HN 0.272 nan 8.230 nan 0.000 0.432 117 R N 0.102 120.615 120.500 0.021 0.000 2.117 117 R HA -0.133 4.206 4.340 -0.001 0.000 0.243 117 R C 1.068 177.375 176.300 0.010 0.000 1.143 117 R CA 1.038 57.149 56.100 0.018 0.000 0.968 117 R CB 0.139 30.449 30.300 0.017 0.000 0.863 117 R HN 0.276 nan 8.270 nan 0.000 0.444 118 R N 0.000 120.503 120.500 0.006 0.000 2.786 118 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 118 R CA 0.000 56.101 56.100 0.002 0.000 0.921 118 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 118 R HN 0.000 nan 8.270 nan 0.000 0.535