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 3dll_1_K DATA FIRST_RESID 3 DATA SEQUENCE HGKAGRKLNR NSSARVALAR AQATALLREG RIQTTLTKAK ELRPFVEQLI DATA SEQUENCE TTAKGGDLHS RRLVAQDIHD KDVVRKVMDE VAPKYAERPG GYTRILRVGT DATA SEQUENCE RRGDGVTMAL IEL 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.329 175.328 0.001 0.000 0.993 3 H CA 0.000 56.048 56.048 0.001 0.000 1.023 3 H CB 0.000 29.763 29.762 0.001 0.000 1.292 4 G N 1.395 110.150 108.800 -0.076 0.000 4.003 4 G HA2 0.077 4.037 3.960 -0.000 0.000 0.234 4 G HA3 0.077 4.037 3.960 -0.000 0.000 0.234 4 G C -1.148 173.621 174.900 -0.219 0.000 3.841 4 G CA -0.483 44.546 45.100 -0.117 0.000 0.584 4 G HN 0.147 nan 8.290 nan 0.000 0.240 5 K N 1.221 121.490 120.400 -0.218 0.000 3.100 5 K HA 0.602 4.922 4.320 -0.000 0.000 0.256 5 K C 1.674 178.221 176.600 -0.088 0.000 1.146 5 K CA 0.502 56.683 56.287 -0.177 0.000 1.233 5 K CB 0.286 32.704 32.500 -0.138 0.000 1.226 5 K HN 0.566 nan 8.250 nan 0.000 0.442 6 A N 0.253 123.030 122.820 -0.073 0.000 3.164 6 A HA 0.394 4.714 4.320 -0.000 0.000 0.156 6 A C 1.044 178.608 177.584 -0.033 0.000 1.114 6 A CA 0.957 52.969 52.037 -0.041 0.000 0.992 6 A CB -0.581 18.399 19.000 -0.034 0.000 0.925 6 A HN 0.440 nan 8.150 nan 0.000 0.541 7 G N -2.591 106.194 108.800 -0.026 0.000 3.813 7 G HA2 0.422 4.382 3.960 -0.000 0.000 0.234 7 G HA3 0.422 4.382 3.960 -0.000 0.000 0.234 7 G C -0.158 174.737 174.900 -0.009 0.000 3.831 7 G CA -0.064 45.025 45.100 -0.018 0.000 0.585 7 G HN 0.477 nan 8.290 nan 0.000 0.267 8 R N 0.028 120.523 120.500 -0.010 0.000 2.936 8 R HA 0.708 5.048 4.340 -0.000 0.000 0.095 8 R C -0.723 175.573 176.300 -0.006 0.000 0.565 8 R CA -0.048 56.050 56.100 -0.003 0.000 0.363 8 R CB 0.458 30.757 30.300 -0.001 0.000 0.398 8 R HN 0.539 nan 8.270 nan 0.000 0.321 9 K N 0.847 121.243 120.400 -0.007 0.000 2.672 9 K HA 0.100 4.420 4.320 -0.000 0.000 0.355 9 K C -2.203 174.389 176.600 -0.014 0.000 1.397 9 K CA -0.164 56.117 56.287 -0.011 0.000 1.169 9 K CB -0.145 32.349 32.500 -0.010 0.000 1.405 9 K HN 0.243 nan 8.250 nan 0.000 0.447 10 L N 3.549 124.763 121.223 -0.015 0.000 2.376 10 L HA 0.618 4.958 4.340 -0.000 0.000 0.258 10 L C 0.095 176.955 176.870 -0.017 0.000 1.013 10 L CA -0.281 54.548 54.840 -0.018 0.000 0.822 10 L CB 2.023 44.074 42.059 -0.015 0.000 1.388 10 L HN 0.796 nan 8.230 nan 0.000 0.413 11 N N 0.167 118.856 118.700 -0.019 0.000 2.036 11 N HA 0.135 4.875 4.740 -0.000 0.000 0.228 11 N C -0.152 175.348 175.510 -0.016 0.000 1.368 11 N CA -0.334 52.706 53.050 -0.016 0.000 0.846 11 N CB 1.299 39.775 38.487 -0.018 0.000 1.145 11 N HN 0.600 nan 8.380 nan 0.000 0.502 12 R N 1.050 121.539 120.500 -0.017 0.000 3.407 12 R HA 0.348 4.688 4.340 -0.000 0.000 0.249 12 R C -1.227 175.064 176.300 -0.014 0.000 1.359 12 R CA -0.749 55.341 56.100 -0.016 0.000 1.012 12 R CB -0.205 30.084 30.300 -0.019 0.000 1.511 12 R HN 0.028 nan 8.270 nan 0.000 0.474 13 N N 0.151 118.843 118.700 -0.013 0.000 2.621 13 N HA 0.134 4.874 4.740 -0.000 0.000 0.237 13 N C 0.209 175.713 175.510 -0.010 0.000 0.997 13 N CA -0.009 53.035 53.050 -0.010 0.000 0.918 13 N CB 1.872 40.355 38.487 -0.007 0.000 1.122 13 N HN 0.883 nan 8.380 nan 0.000 0.510 14 S N 2.941 118.636 115.700 -0.009 0.000 4.147 14 S HA -0.503 3.967 4.470 -0.000 0.000 0.538 14 S C 1.891 176.486 174.600 -0.009 0.000 1.017 14 S CA 2.873 61.068 58.200 -0.007 0.000 3.463 14 S CB -2.073 61.127 63.200 -0.001 0.000 2.268 14 S HN 1.453 nan 8.310 nan 0.000 0.458 15 S N 2.771 118.469 115.700 -0.003 0.000 2.545 15 S HA -0.363 4.107 4.470 -0.000 0.000 0.311 15 S C 2.110 176.705 174.600 -0.010 0.000 1.239 15 S CA 3.811 62.010 58.200 -0.002 0.000 1.200 15 S CB -1.806 61.394 63.200 -0.000 0.000 1.217 15 S HN 2.081 nan 8.310 nan 0.000 0.441 16 A N 1.797 124.608 122.820 -0.015 0.000 1.855 16 A HA 0.087 4.407 4.320 -0.000 0.000 0.215 16 A C 2.219 179.779 177.584 -0.041 0.000 1.191 16 A CA 1.887 53.909 52.037 -0.025 0.000 0.613 16 A CB -0.966 18.021 19.000 -0.023 0.000 0.829 16 A HN 0.554 nan 8.150 nan 0.000 0.442 17 R N 0.039 120.514 120.500 -0.041 0.000 2.244 17 R HA -0.137 4.203 4.340 -0.000 0.000 0.252 17 R C 1.717 177.962 176.300 -0.091 0.000 1.177 17 R CA 1.821 57.884 56.100 -0.062 0.000 1.004 17 R CB -1.250 29.022 30.300 -0.046 0.000 0.873 17 R HN 0.367 nan 8.270 nan 0.000 0.469 18 V N -0.374 119.501 119.914 -0.065 0.000 2.273 18 V HA -0.115 4.005 4.120 -0.000 0.000 0.242 18 V C 2.326 178.362 176.094 -0.097 0.000 1.035 18 V CA 1.697 63.951 62.300 -0.076 0.000 1.013 18 V CB -1.045 30.767 31.823 -0.018 0.000 0.652 18 V HN 0.442 nan 8.190 nan 0.000 0.452 19 A N -0.110 122.680 122.820 -0.051 0.000 1.958 19 A HA -0.267 4.053 4.320 -0.000 0.000 0.221 19 A C 2.108 179.640 177.584 -0.086 0.000 1.178 19 A CA 2.459 54.472 52.037 -0.040 0.000 0.642 19 A CB -0.676 18.313 19.000 -0.019 0.000 0.816 19 A HN 0.434 nan 8.150 nan 0.000 0.453 20 L N -0.459 120.698 121.223 -0.110 0.000 1.908 20 L HA -0.085 4.255 4.340 -0.000 0.000 0.227 20 L C 2.757 179.485 176.870 -0.236 0.000 1.087 20 L CA 2.584 57.342 54.840 -0.138 0.000 0.797 20 L CB -1.130 40.852 42.059 -0.129 0.000 0.893 20 L HN 0.373 nan 8.230 nan 0.000 0.432 21 A N -0.795 121.801 122.820 -0.373 0.000 2.023 21 A HA -0.322 3.998 4.320 -0.000 0.000 0.223 21 A C 2.358 179.462 177.584 -0.801 0.000 1.180 21 A CA 2.448 54.034 52.037 -0.752 0.000 0.659 21 A CB -0.772 17.512 19.000 -1.193 0.000 0.817 21 A HN 0.620 nan 8.150 nan 0.000 0.466 22 R N -1.110 119.121 120.500 -0.448 0.000 2.060 22 R HA 0.035 4.375 4.340 -0.000 0.000 0.225 22 R C 2.678 178.913 176.300 -0.108 0.000 1.155 22 R CA 1.136 57.124 56.100 -0.187 0.000 0.930 22 R CB -0.648 29.609 30.300 -0.071 0.000 0.829 22 R HN 0.481 nan 8.270 nan 0.000 0.433 23 A N 1.362 124.131 122.820 -0.084 0.000 1.915 23 A HA -0.305 4.015 4.320 -0.000 0.000 0.220 23 A C 2.048 179.603 177.584 -0.048 0.000 1.198 23 A CA 1.886 53.896 52.037 -0.044 0.000 0.647 23 A CB -0.705 18.271 19.000 -0.039 0.000 0.825 23 A HN 0.440 nan 8.150 nan 0.000 0.456 24 Q N -1.254 118.492 119.800 -0.089 0.000 2.369 24 Q HA 0.093 4.433 4.340 -0.000 0.000 0.206 24 Q C 2.296 178.282 176.000 -0.024 0.000 0.963 24 Q CA 0.719 56.485 55.803 -0.062 0.000 0.894 24 Q CB -0.263 28.424 28.738 -0.084 0.000 0.965 24 Q HN 0.736 nan 8.270 nan 0.000 0.475 25 A N 0.584 123.400 122.820 -0.006 0.000 1.897 25 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 25 A C 2.212 179.838 177.584 0.071 0.000 1.181 25 A CA 1.699 53.810 52.037 0.122 0.000 0.620 25 A CB -0.654 18.550 19.000 0.341 0.000 0.821 25 A HN 0.344 nan 8.150 nan 0.000 0.443 26 T N 0.447 115.026 114.554 0.041 0.000 2.737 26 T HA 0.033 4.383 4.350 -0.000 0.000 0.265 26 T C 2.202 176.913 174.700 0.019 0.000 1.038 26 T CA 1.476 63.594 62.100 0.029 0.000 1.144 26 T CB -0.666 68.218 68.868 0.026 0.000 0.866 26 T HN 0.560 nan 8.240 nan 0.000 0.434 27 A N 1.887 124.713 122.820 0.009 0.000 1.849 27 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 27 A C 2.332 179.919 177.584 0.004 0.000 1.202 27 A CA 1.771 53.811 52.037 0.004 0.000 0.629 27 A CB -1.234 17.764 19.000 -0.004 0.000 0.834 27 A HN 0.468 nan 8.150 nan 0.000 0.447 28 L N -0.541 120.684 121.223 0.003 0.000 1.978 28 L HA -0.220 4.120 4.340 -0.000 0.000 0.218 28 L C 2.500 179.371 176.870 0.002 0.000 1.075 28 L CA 1.944 56.782 54.840 -0.002 0.000 0.767 28 L CB -0.307 41.749 42.059 -0.004 0.000 0.890 28 L HN 0.475 nan 8.230 nan 0.000 0.434 29 L N -0.441 120.791 121.223 0.015 0.000 2.349 29 L HA -0.226 4.114 4.340 -0.000 0.000 0.220 29 L C 2.663 179.542 176.870 0.016 0.000 1.130 29 L CA 1.288 56.140 54.840 0.020 0.000 0.791 29 L CB -0.394 41.682 42.059 0.028 0.000 0.918 29 L HN 0.379 nan 8.230 nan 0.000 0.444 30 R N 0.374 120.881 120.500 0.013 0.000 2.237 30 R HA 0.024 4.364 4.340 -0.000 0.000 0.195 30 R C 0.378 176.682 176.300 0.007 0.000 0.956 30 R CA 0.546 56.653 56.100 0.011 0.000 1.029 30 R CB 0.473 30.780 30.300 0.011 0.000 0.972 30 R HN 0.275 nan 8.270 nan 0.000 0.493 31 E N -0.446 119.756 120.200 0.004 0.000 4.129 31 E HA 0.174 4.524 4.350 -0.000 0.000 0.222 31 E C 0.107 176.705 176.600 -0.003 0.000 1.179 31 E CA 0.080 56.481 56.400 0.001 0.000 1.334 31 E CB 1.282 30.982 29.700 0.000 0.000 1.202 31 E HN 0.473 nan 8.360 nan 0.000 0.428 32 G N 2.594 111.392 108.800 -0.003 0.000 3.105 32 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.242 32 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.242 32 G C 0.807 175.689 174.900 -0.030 0.000 1.280 32 G CA 1.679 46.773 45.100 -0.011 0.000 1.151 32 G HN 0.394 nan 8.290 nan 0.000 0.721 33 R N -0.104 120.382 120.500 -0.022 0.000 2.603 33 R HA 0.455 4.795 4.340 -0.000 0.000 0.280 33 R C -0.522 175.768 176.300 -0.017 0.000 1.185 33 R CA -0.537 55.547 56.100 -0.027 0.000 1.039 33 R CB 0.521 30.809 30.300 -0.020 0.000 1.247 33 R HN 0.531 nan 8.270 nan 0.000 0.413 34 I N -0.126 120.432 120.570 -0.018 0.000 2.982 34 I HA 0.576 4.746 4.170 -0.000 0.000 0.312 34 I C -0.622 175.487 176.117 -0.014 0.000 1.041 34 I CA -1.044 60.248 61.300 -0.013 0.000 1.053 34 I CB 1.996 39.987 38.000 -0.014 0.000 1.248 34 I HN 0.603 nan 8.210 nan 0.000 0.471 35 Q N 1.875 121.668 119.800 -0.011 0.000 2.348 35 Q HA 0.686 5.026 4.340 -0.000 0.000 0.271 35 Q C -1.046 174.947 176.000 -0.012 0.000 1.067 35 Q CA -0.375 55.421 55.803 -0.010 0.000 0.839 35 Q CB 2.310 31.044 28.738 -0.007 0.000 1.354 35 Q HN 0.968 nan 8.270 nan 0.000 0.447 36 T N -0.068 114.479 114.554 -0.012 0.000 2.843 36 T HA 0.076 4.426 4.350 -0.000 0.000 0.324 36 T C -1.161 173.532 174.700 -0.013 0.000 1.860 36 T CA 0.012 62.104 62.100 -0.013 0.000 1.021 36 T CB 0.372 69.230 68.868 -0.017 0.000 1.858 36 T HN 0.957 nan 8.240 nan 0.000 0.521 37 T N 3.035 117.581 114.554 -0.013 0.000 2.723 37 T HA -0.005 4.345 4.350 -0.000 0.000 0.260 37 T C 1.607 176.300 174.700 -0.012 0.000 1.019 37 T CA 0.637 62.729 62.100 -0.012 0.000 1.155 37 T CB 0.076 68.936 68.868 -0.014 0.000 1.024 37 T HN 0.809 nan 8.240 nan 0.000 0.491 38 L N 4.622 125.839 121.223 -0.009 0.000 2.011 38 L HA -0.149 4.191 4.340 -0.000 0.000 0.225 38 L C 2.657 179.521 176.870 -0.009 0.000 1.084 38 L CA 2.883 57.718 54.840 -0.008 0.000 0.791 38 L CB -1.689 40.366 42.059 -0.006 0.000 0.898 38 L HN 1.041 nan 8.230 nan 0.000 0.440 39 T N -0.010 114.537 114.554 -0.010 0.000 2.469 39 T HA -0.306 4.044 4.350 -0.000 0.000 0.254 39 T C 1.801 176.491 174.700 -0.016 0.000 1.214 39 T CA 2.128 64.221 62.100 -0.012 0.000 1.202 39 T CB -0.376 68.484 68.868 -0.013 0.000 0.864 39 T HN 0.345 nan 8.240 nan 0.000 0.408 40 K N 0.997 121.384 120.400 -0.021 0.000 2.189 40 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 40 K C 2.396 178.979 176.600 -0.028 0.000 1.046 40 K CA 1.303 57.572 56.287 -0.030 0.000 0.928 40 K CB -0.382 32.098 32.500 -0.033 0.000 0.720 40 K HN 0.387 nan 8.250 nan 0.000 0.458 41 A N 1.724 124.532 122.820 -0.020 0.000 1.833 41 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 41 A C 1.663 179.242 177.584 -0.009 0.000 1.275 41 A CA 1.216 53.244 52.037 -0.015 0.000 0.602 41 A CB -0.485 18.508 19.000 -0.013 0.000 0.929 41 A HN 0.117 nan 8.150 nan 0.000 0.462 42 K N -0.353 120.043 120.400 -0.007 0.000 2.347 42 K HA -0.291 4.029 4.320 -0.000 0.000 0.209 42 K C 1.638 178.240 176.600 0.003 0.000 1.020 42 K CA 2.090 58.376 56.287 -0.002 0.000 0.924 42 K CB -0.189 32.309 32.500 -0.004 0.000 0.863 42 K HN 0.776 nan 8.250 nan 0.000 0.495 43 E N 0.970 121.169 120.200 -0.001 0.000 2.473 43 E HA -0.057 4.293 4.350 -0.000 0.000 0.204 43 E C 1.706 178.319 176.600 0.021 0.000 0.994 43 E CA 0.177 56.582 56.400 0.008 0.000 0.945 43 E CB -0.078 29.619 29.700 -0.005 0.000 0.990 43 E HN 0.247 nan 8.360 nan 0.000 0.493 44 L N 1.457 122.685 121.223 0.008 0.000 2.313 44 L HA 0.149 4.489 4.340 -0.000 0.000 0.214 44 L C 2.443 179.370 176.870 0.095 0.000 1.119 44 L CA 1.362 56.215 54.840 0.022 0.000 0.809 44 L CB -0.682 41.366 42.059 -0.017 0.000 0.933 44 L HN 0.073 nan 8.230 nan 0.000 0.449 45 R N 1.327 121.859 120.500 0.053 0.000 2.205 45 R HA -0.152 4.188 4.340 -0.000 0.000 0.221 45 R C -0.532 175.802 176.300 0.056 0.000 1.101 45 R CA 2.774 58.898 56.100 0.039 0.000 0.869 45 R CB -1.875 28.434 30.300 0.016 0.000 0.815 45 R HN 0.323 nan 8.270 nan 0.000 0.434 46 P HA -0.246 nan 4.420 nan 0.000 0.216 46 P C 1.491 178.816 177.300 0.041 0.000 1.154 46 P CA 1.645 64.764 63.100 0.032 0.000 0.865 46 P CB -0.423 31.296 31.700 0.032 0.000 0.789 47 F N 0.959 120.891 119.950 -0.029 0.000 2.091 47 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 47 F C 2.361 178.141 175.800 -0.035 0.000 1.103 47 F CA 1.779 59.761 58.000 -0.031 0.000 1.228 47 F CB -0.883 38.099 39.000 -0.030 0.000 0.984 47 F HN -0.204 nan 8.300 nan 0.000 0.477 48 V N 0.609 120.625 119.914 0.170 0.000 2.302 48 V HA -0.206 3.914 4.120 -0.000 0.000 0.243 48 V C 2.133 178.177 176.094 -0.084 0.000 1.036 48 V CA 2.276 64.605 62.300 0.049 0.000 1.020 48 V CB -0.543 31.349 31.823 0.114 0.000 0.657 48 V HN 0.440 nan 8.190 nan 0.000 0.453 49 E N -0.484 119.685 120.200 -0.053 0.000 2.208 49 E HA -0.342 4.008 4.350 -0.000 0.000 0.202 49 E C 2.140 178.680 176.600 -0.100 0.000 1.014 49 E CA 1.821 58.178 56.400 -0.073 0.000 0.819 49 E CB -0.210 29.458 29.700 -0.052 0.000 0.735 49 E HN 0.676 nan 8.360 nan 0.000 0.469 50 Q N -0.135 119.575 119.800 -0.151 0.000 2.488 50 Q HA -0.027 4.313 4.340 -0.000 0.000 0.211 50 Q C 1.984 177.844 176.000 -0.234 0.000 0.967 50 Q CA 0.297 55.984 55.803 -0.193 0.000 0.926 50 Q CB 0.270 28.865 28.738 -0.238 0.000 0.992 50 Q HN 0.356 nan 8.270 nan 0.000 0.506 51 L N -0.356 120.722 121.223 -0.242 0.000 2.269 51 L HA -0.026 4.314 4.340 -0.000 0.000 0.200 51 L C 2.314 179.126 176.870 -0.097 0.000 1.069 51 L CA 0.327 55.046 54.840 -0.201 0.000 0.804 51 L CB -0.427 41.504 42.059 -0.213 0.000 0.987 51 L HN 0.245 nan 8.230 nan 0.000 0.468 52 I N -1.242 119.295 120.570 -0.056 0.000 2.181 52 I HA -0.354 3.816 4.170 -0.000 0.000 0.247 52 I C 2.201 178.323 176.117 0.008 0.000 1.081 52 I CA 2.223 63.531 61.300 0.012 0.000 1.340 52 I CB -1.062 36.966 38.000 0.047 0.000 1.036 52 I HN 0.178 nan 8.210 nan 0.000 0.417 53 T N 0.236 114.775 114.554 -0.025 0.000 2.788 53 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 53 T C 1.845 176.529 174.700 -0.026 0.000 1.044 53 T CA 2.052 64.140 62.100 -0.020 0.000 1.139 53 T CB -0.682 68.164 68.868 -0.037 0.000 0.867 53 T HN 0.496 nan 8.240 nan 0.000 0.454 54 T N 2.114 116.635 114.554 -0.054 0.000 2.674 54 T HA -0.017 4.333 4.350 -0.000 0.000 0.265 54 T C 2.468 177.149 174.700 -0.033 0.000 1.039 54 T CA 1.236 63.302 62.100 -0.056 0.000 1.150 54 T CB -0.676 68.137 68.868 -0.092 0.000 0.864 54 T HN 0.449 nan 8.240 nan 0.000 0.427 55 A N 1.492 124.295 122.820 -0.028 0.000 1.986 55 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 55 A C 1.831 179.420 177.584 0.008 0.000 1.171 55 A CA 1.304 53.335 52.037 -0.009 0.000 0.640 55 A CB -0.515 18.485 19.000 -0.001 0.000 0.811 55 A HN 0.417 nan 8.150 nan 0.000 0.451 56 K N -0.039 120.371 120.400 0.017 0.000 3.156 56 K HA 0.011 4.331 4.320 -0.000 0.000 0.276 56 K C 1.097 177.709 176.600 0.019 0.000 0.852 56 K CA 0.329 56.632 56.287 0.026 0.000 1.083 56 K CB -0.543 31.978 32.500 0.035 0.000 1.018 56 K HN 0.498 nan 8.250 nan 0.000 0.444 57 G N -1.220 107.590 108.800 0.016 0.000 2.944 57 G HA2 0.084 4.044 3.960 -0.000 0.000 0.223 57 G HA3 0.084 4.044 3.960 -0.000 0.000 0.223 57 G C 1.078 175.992 174.900 0.024 0.000 1.071 57 G CA 0.292 45.405 45.100 0.022 0.000 0.806 57 G HN 0.388 nan 8.290 nan 0.000 0.538 58 G N 1.522 110.332 108.800 0.018 0.000 2.719 58 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.243 58 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.243 58 G C 0.557 175.470 174.900 0.022 0.000 1.031 58 G CA 1.165 46.275 45.100 0.016 0.000 0.685 58 G HN 0.838 nan 8.290 nan 0.000 0.561 59 D N 1.174 121.593 120.400 0.032 0.000 2.341 59 D HA 0.359 4.999 4.640 -0.000 0.000 0.245 59 D C 1.538 177.872 176.300 0.057 0.000 1.106 59 D CA -0.399 53.626 54.000 0.041 0.000 0.905 59 D CB 0.923 41.752 40.800 0.049 0.000 1.202 59 D HN 0.173 nan 8.370 nan 0.000 0.426 60 L N 1.968 123.223 121.223 0.055 0.000 2.011 60 L HA -0.318 4.022 4.340 -0.000 0.000 0.225 60 L C 2.136 179.066 176.870 0.099 0.000 1.084 60 L CA 2.301 57.178 54.840 0.062 0.000 0.791 60 L CB -1.438 40.655 42.059 0.056 0.000 0.898 60 L HN 0.770 nan 8.230 nan 0.000 0.440 61 H N -0.631 118.439 119.070 0.001 0.000 2.260 61 H HA -0.212 4.344 4.556 -0.000 0.000 0.288 61 H C 2.387 177.713 175.328 -0.003 0.000 1.094 61 H CA 2.264 58.311 56.048 -0.001 0.000 1.197 61 H CB -0.682 29.079 29.762 -0.002 0.000 1.346 61 H HN 0.482 nan 8.280 nan 0.000 0.486 62 S N 0.070 115.807 115.700 0.062 0.000 2.393 62 S HA -0.338 4.132 4.470 -0.000 0.000 0.235 62 S C 2.206 176.767 174.600 -0.065 0.000 1.061 62 S CA 1.828 60.001 58.200 -0.046 0.000 1.129 62 S CB -0.487 62.717 63.200 0.006 0.000 1.011 62 S HN 0.500 nan 8.310 nan 0.000 0.436 63 R N 1.313 121.802 120.500 -0.018 0.000 2.115 63 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 63 R C 2.391 178.672 176.300 -0.031 0.000 1.133 63 R CA 1.912 58.002 56.100 -0.017 0.000 0.935 63 R CB -0.257 30.047 30.300 0.005 0.000 0.853 63 R HN 0.443 nan 8.270 nan 0.000 0.433 64 R N 0.344 120.829 120.500 -0.026 0.000 2.241 64 R HA -0.082 4.258 4.340 -0.000 0.000 0.224 64 R C 2.269 178.524 176.300 -0.075 0.000 1.101 64 R CA 0.944 57.028 56.100 -0.027 0.000 0.995 64 R CB -0.320 29.983 30.300 0.005 0.000 0.870 64 R HN 0.341 nan 8.270 nan 0.000 0.463 65 L N 0.419 121.554 121.223 -0.147 0.000 2.240 65 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 65 L C 2.262 179.060 176.870 -0.120 0.000 1.106 65 L CA 0.561 55.292 54.840 -0.181 0.000 0.793 65 L CB -0.183 41.700 42.059 -0.293 0.000 0.927 65 L HN 0.002 nan 8.230 nan 0.000 0.446 66 V N 0.163 120.019 119.914 -0.096 0.000 2.323 66 V HA -0.192 3.928 4.120 -0.000 0.000 0.244 66 V C 2.769 178.819 176.094 -0.072 0.000 1.041 66 V CA 1.499 63.749 62.300 -0.083 0.000 1.025 66 V CB -0.618 31.169 31.823 -0.060 0.000 0.656 66 V HN 0.447 nan 8.190 nan 0.000 0.451 67 A N -0.680 122.114 122.820 -0.043 0.000 2.023 67 A HA -0.390 3.930 4.320 -0.000 0.000 0.223 67 A C 2.097 179.676 177.584 -0.010 0.000 1.180 67 A CA 2.462 54.495 52.037 -0.007 0.000 0.659 67 A CB -0.600 18.408 19.000 0.013 0.000 0.817 67 A HN 0.675 nan 8.150 nan 0.000 0.466 68 Q N -1.322 118.455 119.800 -0.037 0.000 2.291 68 Q HA -0.111 4.229 4.340 -0.000 0.000 0.205 68 Q C 0.849 176.756 176.000 -0.155 0.000 0.970 68 Q CA 1.211 56.999 55.803 -0.025 0.000 0.876 68 Q CB 0.012 28.738 28.738 -0.020 0.000 0.935 68 Q HN 0.729 nan 8.270 nan 0.000 0.455 69 D N -0.028 120.249 120.400 -0.205 0.000 3.094 69 D HA 0.122 4.762 4.640 -0.000 0.000 0.267 69 D C 0.424 176.494 176.300 -0.382 0.000 1.542 69 D CA -0.130 53.724 54.000 -0.242 0.000 1.157 69 D CB 0.086 40.872 40.800 -0.023 0.000 1.098 69 D HN 0.013 nan 8.370 nan 0.000 0.340 70 I N 2.867 123.338 120.570 -0.164 0.000 2.742 70 I HA -0.129 4.041 4.170 -0.000 0.000 0.287 70 I C 1.593 177.619 176.117 -0.152 0.000 1.186 70 I CA 0.344 61.580 61.300 -0.106 0.000 1.417 70 I CB 0.528 38.510 38.000 -0.030 0.000 1.377 70 I HN 0.155 nan 8.210 nan 0.000 0.556 71 H N 3.054 122.141 119.070 0.029 0.000 2.431 71 H HA 0.017 4.573 4.556 -0.000 0.000 0.295 71 H C 0.480 175.816 175.328 0.014 0.000 1.038 71 H CA 0.406 56.465 56.048 0.019 0.000 1.360 71 H CB 0.042 29.813 29.762 0.015 0.000 1.433 71 H HN 0.527 nan 8.280 nan 0.000 0.536 72 D N 2.136 122.616 120.400 0.134 0.000 2.349 72 D HA -0.025 4.615 4.640 -0.000 0.000 0.266 72 D C 0.857 177.188 176.300 0.051 0.000 1.293 72 D CA 0.066 54.112 54.000 0.076 0.000 0.926 72 D CB 0.622 41.455 40.800 0.055 0.000 1.090 72 D HN 0.220 nan 8.370 nan 0.000 0.502 73 K N 2.882 123.310 120.400 0.047 0.000 2.049 73 K HA -0.246 4.074 4.320 -0.000 0.000 0.219 73 K C 1.198 177.812 176.600 0.023 0.000 1.056 73 K CA 1.698 58.005 56.287 0.033 0.000 0.946 73 K CB -0.141 32.376 32.500 0.028 0.000 0.723 73 K HN 0.444 nan 8.250 nan 0.000 0.453 74 D N 0.768 121.181 120.400 0.021 0.000 2.170 74 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 74 D C 2.107 178.416 176.300 0.015 0.000 1.004 74 D CA 1.320 55.330 54.000 0.016 0.000 0.860 74 D CB -0.529 40.279 40.800 0.014 0.000 0.931 74 D HN 0.055 nan 8.370 nan 0.000 0.448 75 V N 1.009 120.934 119.914 0.019 0.000 2.229 75 V HA -0.189 3.931 4.120 -0.000 0.000 0.243 75 V C 2.652 178.754 176.094 0.014 0.000 1.042 75 V CA 1.587 63.898 62.300 0.017 0.000 1.000 75 V CB -0.782 31.054 31.823 0.021 0.000 0.637 75 V HN 0.136 nan 8.190 nan 0.000 0.446 76 V N 0.358 120.281 119.914 0.014 0.000 2.439 76 V HA -0.360 3.760 4.120 -0.000 0.000 0.253 76 V C 2.522 178.620 176.094 0.007 0.000 1.074 76 V CA 2.548 64.852 62.300 0.008 0.000 1.076 76 V CB -0.700 31.127 31.823 0.007 0.000 0.664 76 V HN 0.509 nan 8.190 nan 0.000 0.461 77 R N -0.267 120.239 120.500 0.010 0.000 2.096 77 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 77 R C 2.497 178.799 176.300 0.004 0.000 1.127 77 R CA 2.061 58.166 56.100 0.007 0.000 0.968 77 R CB -0.338 29.967 30.300 0.008 0.000 0.861 77 R HN 0.690 nan 8.270 nan 0.000 0.440 78 K N 0.361 120.764 120.400 0.005 0.000 1.985 78 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 78 K C 1.943 178.545 176.600 0.003 0.000 1.047 78 K CA 1.436 57.724 56.287 0.003 0.000 0.932 78 K CB -0.320 32.183 32.500 0.006 0.000 0.716 78 K HN -0.003 nan 8.250 nan 0.000 0.439 79 V N 1.013 120.932 119.914 0.009 0.000 2.392 79 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 79 V C 2.364 178.464 176.094 0.010 0.000 1.059 79 V CA 1.965 64.274 62.300 0.015 0.000 1.051 79 V CB -0.255 31.577 31.823 0.015 0.000 0.658 79 V HN 0.471 nan 8.190 nan 0.000 0.455 80 M N -0.347 119.256 119.600 0.004 0.000 2.193 80 M HA -0.044 4.436 4.480 -0.000 0.000 0.265 80 M C 1.563 177.862 176.300 -0.001 0.000 1.071 80 M CA 1.811 57.112 55.300 0.002 0.000 1.140 80 M CB -0.433 32.168 32.600 0.002 0.000 1.369 80 M HN 0.405 nan 8.290 nan 0.000 0.423 81 D N -1.504 118.894 120.400 -0.004 0.000 2.392 81 D HA 0.035 4.675 4.640 -0.000 0.000 0.206 81 D C 1.338 177.627 176.300 -0.019 0.000 1.046 81 D CA 0.528 54.523 54.000 -0.009 0.000 0.865 81 D CB 0.429 41.225 40.800 -0.006 0.000 0.969 81 D HN 0.489 nan 8.370 nan 0.000 0.509 82 E N 0.316 120.502 120.200 -0.023 0.000 2.444 82 E HA -0.004 4.346 4.350 -0.000 0.000 0.203 82 E C 2.263 178.818 176.600 -0.076 0.000 0.847 82 E CA 0.237 56.612 56.400 -0.042 0.000 1.142 82 E CB 0.764 30.444 29.700 -0.033 0.000 1.125 82 E HN 0.037 nan 8.360 nan 0.000 0.521 83 V N -0.016 119.863 119.914 -0.058 0.000 2.535 83 V HA 0.101 4.221 4.120 -0.000 0.000 0.246 83 V C 2.300 178.332 176.094 -0.104 0.000 1.045 83 V CA 1.220 63.459 62.300 -0.102 0.000 1.058 83 V CB -0.766 31.073 31.823 0.027 0.000 0.689 83 V HN 0.173 nan 8.190 nan 0.000 0.461 84 A N 1.792 124.620 122.820 0.014 0.000 1.828 84 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 84 A C 0.770 178.363 177.584 0.015 0.000 1.203 84 A CA 2.218 54.300 52.037 0.076 0.000 0.614 84 A CB -2.121 16.911 19.000 0.054 0.000 0.844 84 A HN 0.547 nan 8.150 nan 0.000 0.445 85 P HA -0.262 nan 4.420 nan 0.000 0.219 85 P C 1.201 178.461 177.300 -0.068 0.000 1.158 85 P CA 2.013 65.095 63.100 -0.030 0.000 0.895 85 P CB -0.155 31.523 31.700 -0.037 0.000 0.792 86 K N -1.310 118.990 120.400 -0.167 0.000 2.001 86 K HA -0.188 4.132 4.320 -0.000 0.000 0.214 86 K C 1.816 178.289 176.600 -0.211 0.000 1.050 86 K CA 1.743 57.873 56.287 -0.262 0.000 0.934 86 K CB -1.079 31.140 32.500 -0.468 0.000 0.718 86 K HN 0.249 nan 8.250 nan 0.000 0.443 87 Y N 1.078 121.403 120.300 0.041 0.000 2.542 87 Y HA 0.023 4.573 4.550 0.000 0.000 0.326 87 Y C 1.901 177.812 175.900 0.018 0.000 1.218 87 Y CA -0.154 57.969 58.100 0.040 0.000 1.277 87 Y CB -1.293 37.210 38.460 0.072 0.000 1.064 87 Y HN 0.128 nan 8.280 nan 0.000 0.499 88 A N 0.701 123.581 122.820 0.100 0.000 1.842 88 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 88 A C 2.022 179.641 177.584 0.060 0.000 1.206 88 A CA 2.026 54.102 52.037 0.065 0.000 0.630 88 A CB -0.658 18.358 19.000 0.028 0.000 0.839 88 A HN 0.473 nan 8.150 nan 0.000 0.447 89 E N -0.610 119.616 120.200 0.044 0.000 2.455 89 E HA -0.100 4.250 4.350 -0.000 0.000 0.202 89 E C 1.114 177.735 176.600 0.035 0.000 1.045 89 E CA 0.336 56.755 56.400 0.031 0.000 0.872 89 E CB -0.142 29.569 29.700 0.018 0.000 0.792 89 E HN 0.452 nan 8.360 nan 0.000 0.542 90 R N 1.444 121.983 120.500 0.065 0.000 2.254 90 R HA 0.153 4.493 4.340 -0.000 0.000 0.318 90 R C -2.440 173.876 176.300 0.026 0.000 1.031 90 R CA -2.176 53.948 56.100 0.040 0.000 0.905 90 R CB 0.689 31.021 30.300 0.053 0.000 1.050 90 R HN -0.218 nan 8.270 nan 0.000 0.456 91 P HA 0.054 nan 4.420 nan 0.000 0.252 91 P C -0.460 176.834 177.300 -0.010 0.000 1.635 91 P CA 0.267 63.365 63.100 -0.003 0.000 1.206 91 P CB 0.233 31.927 31.700 -0.010 0.000 1.911 92 G N 2.405 111.203 108.800 -0.003 0.000 2.741 92 G HA2 0.070 4.030 3.960 -0.000 0.000 0.344 92 G HA3 0.070 4.030 3.960 -0.000 0.000 0.344 92 G C 0.610 175.492 174.900 -0.029 0.000 0.107 92 G CA 0.200 45.291 45.100 -0.015 0.000 1.228 92 G HN 0.766 nan 8.290 nan 0.000 0.544 93 G N 1.356 110.129 108.800 -0.045 0.000 3.937 93 G HA2 0.335 4.295 3.960 -0.000 0.000 0.232 93 G HA3 0.335 4.295 3.960 -0.000 0.000 0.232 93 G C -0.767 174.131 174.900 -0.003 0.000 3.605 93 G CA -0.343 44.739 45.100 -0.030 0.000 0.702 93 G HN 1.159 nan 8.290 nan 0.000 0.296 94 Y N 1.257 121.408 120.300 -0.249 0.000 2.326 94 Y HA 0.804 5.354 4.550 -0.000 0.000 0.331 94 Y C -0.365 175.398 175.900 -0.229 0.000 0.962 94 Y CA -0.811 57.107 58.100 -0.305 0.000 1.167 94 Y CB 2.108 40.184 38.460 -0.639 0.000 1.148 94 Y HN 0.242 nan 8.280 nan 0.000 0.463 95 T N 6.009 120.608 114.554 0.075 0.000 3.142 95 T HA 0.438 4.788 4.350 -0.000 0.000 0.379 95 T C -1.746 172.967 174.700 0.022 0.000 1.820 95 T CA -0.965 61.055 62.100 -0.132 0.000 1.086 95 T CB 1.010 69.818 68.868 -0.099 0.000 1.723 95 T HN 0.776 nan 8.240 nan 0.000 0.496 96 R N 1.402 121.894 120.500 -0.014 0.000 2.668 96 R HA 0.846 5.186 4.340 -0.000 0.000 0.272 96 R C -1.880 174.420 176.300 0.001 0.000 1.019 96 R CA -1.034 55.085 56.100 0.032 0.000 0.894 96 R CB 1.135 31.485 30.300 0.083 0.000 1.228 96 R HN 0.314 nan 8.270 nan 0.000 0.460 97 I N 3.090 123.665 120.570 0.008 0.000 2.420 97 I HA 0.316 4.486 4.170 -0.000 0.000 0.282 97 I C -1.009 175.111 176.117 0.006 0.000 1.019 97 I CA -0.525 60.776 61.300 0.001 0.000 1.130 97 I CB 1.472 39.472 38.000 0.000 0.000 1.262 97 I HN 0.471 nan 8.210 nan 0.000 0.454 98 L N 5.850 127.077 121.223 0.005 0.000 2.334 98 L HA 0.688 5.028 4.340 -0.000 0.000 0.272 98 L C 0.371 177.243 176.870 0.004 0.000 1.020 98 L CA -0.710 54.135 54.840 0.008 0.000 0.812 98 L CB 1.089 43.155 42.059 0.011 0.000 1.264 98 L HN 0.561 nan 8.230 nan 0.000 0.439 99 R N 1.342 121.844 120.500 0.004 0.000 2.246 99 R HA 0.587 4.927 4.340 -0.000 0.000 0.332 99 R C -0.461 175.840 176.300 0.002 0.000 0.974 99 R CA -0.629 55.472 56.100 0.002 0.000 0.837 99 R CB 0.971 31.272 30.300 0.001 0.000 1.145 99 R HN 0.372 nan 8.270 nan 0.000 0.467 100 V N 2.757 122.671 119.914 0.001 0.000 2.188 100 V HA 0.125 4.245 4.120 -0.000 0.000 0.155 100 V C 1.221 177.315 176.094 0.001 0.000 0.838 100 V CA 1.570 63.870 62.300 0.001 0.000 1.237 100 V CB -0.222 31.600 31.823 -0.000 0.000 0.748 100 V HN 1.006 nan 8.190 nan 0.000 0.446 101 G N -1.237 107.563 108.800 -0.000 0.000 2.911 101 G HA2 0.521 4.481 3.960 -0.000 0.000 0.299 101 G HA3 0.521 4.481 3.960 -0.000 0.000 0.299 101 G C -0.538 174.361 174.900 -0.001 0.000 1.283 101 G CA 0.260 45.360 45.100 -0.000 0.000 0.805 101 G HN 0.691 nan 8.290 nan 0.000 0.548 102 T N -1.570 112.983 114.554 -0.001 0.000 2.907 102 T HA 0.528 4.878 4.350 -0.000 0.000 0.298 102 T C 0.329 175.028 174.700 -0.002 0.000 1.017 102 T CA -0.276 61.823 62.100 -0.002 0.000 1.118 102 T CB 1.505 70.372 68.868 -0.001 0.000 0.948 102 T HN 0.610 nan 8.240 nan 0.000 0.531 103 R N 1.260 121.758 120.500 -0.003 0.000 2.459 103 R HA 0.330 4.670 4.340 -0.000 0.000 0.281 103 R C 1.721 178.020 176.300 -0.002 0.000 1.050 103 R CA -0.833 55.266 56.100 -0.003 0.000 1.055 103 R CB 0.597 30.895 30.300 -0.004 0.000 1.045 103 R HN 0.812 nan 8.270 nan 0.000 0.495 104 R N 2.444 122.942 120.500 -0.002 0.000 2.119 104 R HA -0.041 4.299 4.340 -0.000 0.000 0.222 104 R C 1.514 177.813 176.300 -0.002 0.000 1.088 104 R CA 1.562 57.661 56.100 -0.002 0.000 0.984 104 R CB -0.270 30.029 30.300 -0.002 0.000 0.884 104 R HN 0.891 nan 8.270 nan 0.000 0.447 105 G N 0.980 109.778 108.800 -0.003 0.000 2.414 105 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.215 105 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.215 105 G C 0.477 175.375 174.900 -0.003 0.000 1.188 105 G CA 1.124 46.222 45.100 -0.003 0.000 0.783 105 G HN 0.580 nan 8.290 nan 0.000 0.537 106 D N -1.902 118.496 120.400 -0.003 0.000 2.696 106 D HA 0.321 4.961 4.640 -0.000 0.000 0.269 106 D C 1.371 177.669 176.300 -0.003 0.000 1.319 106 D CA -0.040 53.958 54.000 -0.004 0.000 0.826 106 D CB -0.334 40.463 40.800 -0.004 0.000 1.086 106 D HN 0.405 nan 8.370 nan 0.000 0.481 107 G N -0.091 108.708 108.800 -0.003 0.000 2.225 107 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.272 107 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.272 107 G C 0.333 175.232 174.900 -0.003 0.000 0.996 107 G CA 0.606 45.704 45.100 -0.003 0.000 0.710 107 G HN 0.456 nan 8.290 nan 0.000 0.522 108 V N 0.767 120.679 119.914 -0.004 0.000 2.555 108 V HA 0.459 4.579 4.120 -0.000 0.000 0.286 108 V C 1.228 177.320 176.094 -0.004 0.000 1.044 108 V CA 0.639 62.936 62.300 -0.004 0.000 1.026 108 V CB 1.636 33.455 31.823 -0.006 0.000 0.981 108 V HN 0.461 nan 8.190 nan 0.000 0.480 109 T N 7.681 122.232 114.554 -0.004 0.000 2.776 109 T HA 0.272 4.622 4.350 -0.000 0.000 0.292 109 T C 0.325 175.022 174.700 -0.004 0.000 0.921 109 T CA -0.856 61.242 62.100 -0.004 0.000 1.038 109 T CB -0.401 68.465 68.868 -0.003 0.000 0.910 109 T HN 0.421 nan 8.240 nan 0.000 0.536 110 M N 3.297 122.895 119.600 -0.004 0.000 1.878 110 M HA 0.728 5.208 4.480 -0.000 0.000 0.236 110 M C 0.565 176.862 176.300 -0.004 0.000 1.315 110 M CA -0.655 54.642 55.300 -0.005 0.000 0.986 110 M CB -0.250 32.347 32.600 -0.005 0.000 1.324 110 M HN 0.806 nan 8.290 nan 0.000 0.474 111 A N 0.311 123.128 122.820 -0.005 0.000 2.522 111 A HA 0.706 5.026 4.320 -0.000 0.000 0.291 111 A C -1.708 175.873 177.584 -0.006 0.000 1.039 111 A CA -0.959 51.076 52.037 -0.004 0.000 0.643 111 A CB 1.022 20.020 19.000 -0.004 0.000 1.310 111 A HN 0.897 nan 8.150 nan 0.000 0.436 112 L N -0.918 120.302 121.223 -0.005 0.000 2.354 112 L HA 0.961 5.301 4.340 -0.000 0.000 0.264 112 L C -0.816 176.047 176.870 -0.012 0.000 1.008 112 L CA -0.894 53.941 54.840 -0.008 0.000 0.819 112 L CB 2.081 44.137 42.059 -0.006 0.000 1.339 112 L HN 0.820 nan 8.230 nan 0.000 0.420 113 I N 2.332 122.890 120.570 -0.019 0.000 2.493 113 I HA 0.303 4.473 4.170 -0.000 0.000 0.279 113 I C -0.549 175.539 176.117 -0.048 0.000 1.045 113 I CA -0.060 61.222 61.300 -0.030 0.000 1.106 113 I CB 1.268 39.252 38.000 -0.027 0.000 1.216 113 I HN 0.925 nan 8.210 nan 0.000 0.459 114 E N 7.214 127.376 120.200 -0.062 0.000 2.222 114 E HA 0.418 4.768 4.350 -0.000 0.000 0.272 114 E C -0.451 176.024 176.600 -0.209 0.000 0.982 114 E CA -0.902 55.443 56.400 -0.091 0.000 0.842 114 E CB 2.328 31.997 29.700 -0.051 0.000 1.144 114 E HN 0.488 nan 8.360 nan 0.000 0.397 115 L N 0.000 121.074 121.223 -0.249 0.000 2.949 115 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 115 L CA 0.000 54.567 54.840 -0.455 0.000 0.813 115 L CB 0.000 41.937 42.059 -0.204 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502