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 3cf5_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 0.000 175.327 175.328 -0.001 0.000 0.993 3 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 3 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 4 G N 1.120 109.920 108.800 -0.001 0.000 5.061 4 G HA2 0.110 4.070 3.960 -0.000 0.000 0.213 4 G HA3 0.110 4.070 3.960 -0.000 0.000 0.213 4 G C -0.856 173.965 174.900 -0.132 0.000 1.463 4 G CA -0.398 44.671 45.100 -0.051 0.000 0.617 4 G HN 0.257 nan 8.290 nan 0.000 0.289 5 K N 1.043 121.360 120.400 -0.137 0.000 2.968 5 K HA 0.489 4.809 4.320 -0.000 0.000 0.249 5 K C 1.668 178.229 176.600 -0.065 0.000 1.062 5 K CA 0.247 56.451 56.287 -0.139 0.000 1.215 5 K CB 0.789 33.221 32.500 -0.113 0.000 1.097 5 K HN 0.375 nan 8.250 nan 0.000 0.462 6 A N 1.348 124.136 122.820 -0.053 0.000 2.961 6 A HA 0.392 4.712 4.320 -0.000 0.000 0.170 6 A C 1.083 178.651 177.584 -0.027 0.000 1.374 6 A CA 0.886 52.905 52.037 -0.031 0.000 0.794 6 A CB -0.477 18.507 19.000 -0.025 0.000 1.008 6 A HN 0.444 nan 8.150 nan 0.000 0.519 7 G N -1.995 106.790 108.800 -0.024 0.000 3.175 7 G HA2 0.440 4.400 3.960 -0.000 0.000 0.235 7 G HA3 0.440 4.400 3.960 -0.000 0.000 0.235 7 G C -0.378 174.514 174.900 -0.013 0.000 3.842 7 G CA -0.113 44.975 45.100 -0.019 0.000 0.513 7 G HN 0.570 nan 8.290 nan 0.000 0.341 8 R N -0.575 119.915 120.500 -0.017 0.000 4.167 8 R HA 0.609 4.949 4.340 -0.000 0.000 0.251 8 R C -1.106 175.181 176.300 -0.021 0.000 0.942 8 R CA -0.495 55.596 56.100 -0.016 0.000 0.731 8 R CB 0.553 30.843 30.300 -0.015 0.000 1.870 8 R HN 0.301 nan 8.270 nan 0.000 0.379 9 K N 0.347 120.731 120.400 -0.026 0.000 2.592 9 K HA 0.486 4.806 4.320 -0.000 0.000 0.259 9 K C -1.214 175.364 176.600 -0.036 0.000 0.937 9 K CA -0.292 55.977 56.287 -0.029 0.000 0.874 9 K CB 1.877 34.359 32.500 -0.029 0.000 1.339 9 K HN 0.319 nan 8.250 nan 0.000 0.425 10 L N 1.214 122.417 121.223 -0.033 0.000 2.532 10 L HA 0.538 4.878 4.340 -0.000 0.000 0.245 10 L C 0.333 177.183 176.870 -0.033 0.000 1.319 10 L CA -0.667 54.150 54.840 -0.038 0.000 1.365 10 L CB 1.362 43.401 42.059 -0.034 0.000 1.736 10 L HN 0.948 nan 8.230 nan 0.000 0.517 11 N N -1.400 117.281 118.700 -0.031 0.000 2.387 11 N HA -0.067 4.673 4.740 -0.000 0.000 0.292 11 N C -0.334 175.160 175.510 -0.027 0.000 1.490 11 N CA -0.200 52.834 53.050 -0.027 0.000 2.535 11 N CB 0.531 39.002 38.487 -0.028 0.000 1.631 11 N HN 0.553 nan 8.380 nan 0.000 1.037 12 R N 1.147 121.628 120.500 -0.031 0.000 3.416 12 R HA 0.457 4.797 4.340 -0.000 0.000 0.236 12 R C 0.050 176.332 176.300 -0.030 0.000 1.576 12 R CA -0.604 55.478 56.100 -0.031 0.000 1.011 12 R CB 0.158 30.436 30.300 -0.037 0.000 1.670 12 R HN 0.061 nan 8.270 nan 0.000 0.519 13 N N 0.215 118.896 118.700 -0.031 0.000 2.737 13 N HA 0.040 4.780 4.740 -0.000 0.000 0.292 13 N C 0.854 176.344 175.510 -0.032 0.000 1.367 13 N CA 0.074 53.108 53.050 -0.028 0.000 0.818 13 N CB 0.096 38.569 38.487 -0.023 0.000 1.109 13 N HN 0.556 nan 8.380 nan 0.000 0.466 14 S N -0.132 115.551 115.700 -0.028 0.000 2.452 14 S HA -0.057 4.413 4.470 -0.000 0.000 0.225 14 S C 2.240 176.819 174.600 -0.035 0.000 1.057 14 S CA 0.823 59.006 58.200 -0.029 0.000 0.949 14 S CB -0.836 62.352 63.200 -0.019 0.000 0.836 14 S HN 0.661 nan 8.310 nan 0.000 0.518 15 S N 2.824 118.506 115.700 -0.030 0.000 2.402 15 S HA 0.169 4.639 4.470 -0.000 0.000 0.229 15 S C 2.042 176.613 174.600 -0.048 0.000 1.021 15 S CA 0.707 58.887 58.200 -0.033 0.000 0.974 15 S CB -0.866 62.320 63.200 -0.024 0.000 0.800 15 S HN 0.734 nan 8.310 nan 0.000 0.484 16 A N 2.875 125.666 122.820 -0.049 0.000 1.832 16 A HA 0.045 4.365 4.320 -0.000 0.000 0.214 16 A C 2.261 179.794 177.584 -0.085 0.000 1.200 16 A CA 1.602 53.602 52.037 -0.061 0.000 0.610 16 A CB -0.944 18.025 19.000 -0.051 0.000 0.842 16 A HN 0.412 nan 8.150 nan 0.000 0.444 17 R N -0.136 120.312 120.500 -0.086 0.000 2.178 17 R HA -0.158 4.182 4.340 -0.000 0.000 0.257 17 R C 1.862 178.059 176.300 -0.171 0.000 1.163 17 R CA 1.901 57.930 56.100 -0.117 0.000 0.981 17 R CB -1.421 28.817 30.300 -0.103 0.000 0.878 17 R HN 0.332 nan 8.270 nan 0.000 0.454 18 V N -0.015 119.811 119.914 -0.146 0.000 2.223 18 V HA -0.285 3.835 4.120 -0.000 0.000 0.244 18 V C 2.325 178.306 176.094 -0.188 0.000 1.045 18 V CA 2.180 64.377 62.300 -0.172 0.000 1.000 18 V CB -1.122 30.646 31.823 -0.092 0.000 0.635 18 V HN 0.544 nan 8.190 nan 0.000 0.445 19 A N -0.582 122.159 122.820 -0.132 0.000 1.915 19 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 19 A C 2.132 179.632 177.584 -0.141 0.000 1.198 19 A CA 2.614 54.574 52.037 -0.128 0.000 0.647 19 A CB -0.742 18.200 19.000 -0.096 0.000 0.825 19 A HN 0.430 nan 8.150 nan 0.000 0.456 20 L N -0.806 120.331 121.223 -0.145 0.000 1.913 20 L HA -0.017 4.323 4.340 -0.000 0.000 0.217 20 L C 2.833 179.585 176.870 -0.197 0.000 1.086 20 L CA 2.392 57.148 54.840 -0.140 0.000 0.772 20 L CB -1.278 40.704 42.059 -0.129 0.000 0.887 20 L HN 0.461 nan 8.230 nan 0.000 0.432 21 A N -0.353 122.268 122.820 -0.331 0.000 1.883 21 A HA -0.419 3.901 4.320 -0.000 0.000 0.232 21 A C 2.351 179.721 177.584 -0.357 0.000 1.671 21 A CA 3.151 54.829 52.037 -0.599 0.000 0.748 21 A CB -1.152 17.048 19.000 -1.333 0.000 0.850 21 A HN 0.575 nan 8.150 nan 0.000 0.488 22 R N -1.028 119.289 120.500 -0.305 0.000 2.112 22 R HA -0.202 4.138 4.340 -0.000 0.000 0.242 22 R C 2.568 178.892 176.300 0.040 0.000 1.137 22 R CA 1.645 57.789 56.100 0.074 0.000 0.944 22 R CB -0.700 29.591 30.300 -0.014 0.000 0.857 22 R HN 0.632 nan 8.270 nan 0.000 0.435 23 A N 1.239 124.027 122.820 -0.053 0.000 1.859 23 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 23 A C 2.129 179.712 177.584 -0.002 0.000 1.198 23 A CA 1.680 53.693 52.037 -0.039 0.000 0.629 23 A CB -0.617 18.345 19.000 -0.062 0.000 0.830 23 A HN 0.404 nan 8.150 nan 0.000 0.446 24 Q N -0.748 119.048 119.800 -0.006 0.000 2.119 24 Q HA -0.034 4.306 4.340 -0.000 0.000 0.201 24 Q C 2.442 178.478 176.000 0.061 0.000 0.972 24 Q CA 1.094 56.905 55.803 0.014 0.000 0.847 24 Q CB -0.453 28.285 28.738 0.000 0.000 0.903 24 Q HN 0.680 nan 8.270 nan 0.000 0.433 25 A N 1.078 123.980 122.820 0.138 0.000 1.881 25 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 25 A C 2.299 179.939 177.584 0.094 0.000 1.215 25 A CA 2.362 54.521 52.037 0.204 0.000 0.648 25 A CB -1.402 17.871 19.000 0.455 0.000 0.832 25 A HN 0.379 nan 8.150 nan 0.000 0.455 26 T N 0.266 114.871 114.554 0.084 0.000 2.597 26 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 26 T C 2.185 176.903 174.700 0.029 0.000 1.053 26 T CA 2.507 64.637 62.100 0.049 0.000 1.165 26 T CB -0.861 68.031 68.868 0.041 0.000 0.863 26 T HN 0.766 nan 8.240 nan 0.000 0.427 27 A N 1.511 124.345 122.820 0.023 0.000 1.863 27 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 27 A C 2.301 179.890 177.584 0.009 0.000 1.233 27 A CA 2.169 54.214 52.037 0.012 0.000 0.655 27 A CB -1.346 17.658 19.000 0.007 0.000 0.839 27 A HN 0.506 nan 8.150 nan 0.000 0.454 28 L N -0.520 120.707 121.223 0.008 0.000 1.991 28 L HA -0.268 4.072 4.340 -0.000 0.000 0.221 28 L C 2.563 179.430 176.870 -0.006 0.000 1.079 28 L CA 2.193 57.030 54.840 -0.004 0.000 0.778 28 L CB -0.335 41.720 42.059 -0.007 0.000 0.893 28 L HN 0.532 nan 8.230 nan 0.000 0.437 29 L N -0.623 120.600 121.223 -0.001 0.000 2.187 29 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 29 L C 2.650 179.526 176.870 0.010 0.000 1.100 29 L CA 1.434 56.276 54.840 0.002 0.000 0.765 29 L CB -0.510 41.551 42.059 0.003 0.000 0.904 29 L HN 0.393 nan 8.230 nan 0.000 0.437 30 R N 0.297 120.803 120.500 0.011 0.000 2.246 30 R HA -0.010 4.330 4.340 -0.000 0.000 0.199 30 R C 0.918 177.223 176.300 0.008 0.000 0.984 30 R CA 0.673 56.780 56.100 0.011 0.000 1.015 30 R CB 0.406 30.713 30.300 0.013 0.000 0.930 30 R HN 0.331 nan 8.270 nan 0.000 0.475 31 E N -1.065 119.138 120.200 0.005 0.000 2.846 31 E HA 0.138 4.488 4.350 -0.000 0.000 0.211 31 E C 0.396 176.995 176.600 -0.001 0.000 0.975 31 E CA 0.283 56.685 56.400 0.003 0.000 1.211 31 E CB 1.391 31.093 29.700 0.002 0.000 1.052 31 E HN 0.442 nan 8.360 nan 0.000 0.487 32 G N 3.275 112.073 108.800 -0.004 0.000 2.279 32 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.269 32 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.269 32 G C 0.563 175.448 174.900 -0.024 0.000 0.992 32 G CA 1.593 46.684 45.100 -0.014 0.000 0.656 32 G HN 0.327 nan 8.290 nan 0.000 0.551 33 R N -0.350 120.141 120.500 -0.014 0.000 2.937 33 R HA 0.432 4.772 4.340 -0.000 0.000 0.273 33 R C -0.804 175.492 176.300 -0.006 0.000 1.176 33 R CA -0.437 55.655 56.100 -0.013 0.000 1.132 33 R CB 0.222 30.520 30.300 -0.005 0.000 1.270 33 R HN 0.675 nan 8.270 nan 0.000 0.425 34 I N -0.041 120.524 120.570 -0.007 0.000 2.957 34 I HA 0.555 4.725 4.170 -0.000 0.000 0.310 34 I C -0.841 175.273 176.117 -0.004 0.000 1.063 34 I CA -1.168 60.130 61.300 -0.004 0.000 1.033 34 I CB 2.241 40.239 38.000 -0.004 0.000 1.230 34 I HN 0.658 nan 8.210 nan 0.000 0.447 35 Q N 2.430 122.228 119.800 -0.003 0.000 2.274 35 Q HA 0.664 5.004 4.340 -0.000 0.000 0.260 35 Q C -1.037 174.960 176.000 -0.004 0.000 0.974 35 Q CA -0.273 55.529 55.803 -0.002 0.000 0.876 35 Q CB 2.144 30.881 28.738 -0.001 0.000 1.297 35 Q HN 0.929 nan 8.270 nan 0.000 0.446 36 T N 0.346 114.897 114.554 -0.005 0.000 2.661 36 T HA 0.304 4.654 4.350 -0.000 0.000 0.305 36 T C -1.034 173.662 174.700 -0.007 0.000 1.441 36 T CA -0.009 62.087 62.100 -0.007 0.000 0.999 36 T CB 1.081 69.944 68.868 -0.010 0.000 1.650 36 T HN 0.804 nan 8.240 nan 0.000 0.489 37 T N 1.930 116.478 114.554 -0.010 0.000 2.916 37 T HA 0.238 4.588 4.350 -0.000 0.000 0.303 37 T C 1.631 176.326 174.700 -0.008 0.000 1.025 37 T CA 0.060 62.155 62.100 -0.009 0.000 1.142 37 T CB 0.561 69.422 68.868 -0.012 0.000 0.947 37 T HN 0.638 nan 8.240 nan 0.000 0.544 38 L N 3.867 125.087 121.223 -0.006 0.000 2.034 38 L HA -0.133 4.207 4.340 -0.000 0.000 0.217 38 L C 2.526 179.392 176.870 -0.006 0.000 1.077 38 L CA 2.545 57.383 54.840 -0.005 0.000 0.769 38 L CB -1.553 40.504 42.059 -0.003 0.000 0.890 38 L HN 0.960 nan 8.230 nan 0.000 0.435 39 T N -0.566 113.982 114.554 -0.009 0.000 2.737 39 T HA -0.161 4.189 4.350 -0.000 0.000 0.265 39 T C 1.824 176.515 174.700 -0.015 0.000 1.038 39 T CA 1.562 63.655 62.100 -0.011 0.000 1.144 39 T CB -0.169 68.691 68.868 -0.014 0.000 0.866 39 T HN 0.357 nan 8.240 nan 0.000 0.434 40 K N 0.969 121.359 120.400 -0.018 0.000 2.286 40 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 40 K C 2.340 178.930 176.600 -0.018 0.000 1.045 40 K CA 0.920 57.193 56.287 -0.024 0.000 0.935 40 K CB -0.168 32.316 32.500 -0.026 0.000 0.737 40 K HN 0.293 nan 8.250 nan 0.000 0.460 41 A N 1.908 124.722 122.820 -0.010 0.000 1.826 41 A HA -0.149 4.171 4.320 -0.000 0.000 0.214 41 A C 1.817 179.401 177.584 0.000 0.000 1.212 41 A CA 1.192 53.227 52.037 -0.004 0.000 0.605 41 A CB -0.309 18.689 19.000 -0.003 0.000 0.861 41 A HN 0.120 nan 8.150 nan 0.000 0.447 42 K N -0.229 120.171 120.400 -0.001 0.000 2.077 42 K HA -0.262 4.058 4.320 -0.000 0.000 0.213 42 K C 2.091 178.693 176.600 0.004 0.000 1.051 42 K CA 1.671 57.959 56.287 0.002 0.000 0.929 42 K CB -0.288 32.211 32.500 -0.001 0.000 0.715 42 K HN 0.640 nan 8.250 nan 0.000 0.451 43 E N 1.678 121.875 120.200 -0.005 0.000 2.085 43 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 43 E C 2.027 178.633 176.600 0.010 0.000 0.994 43 E CA 1.136 57.531 56.400 -0.010 0.000 0.801 43 E CB -0.095 29.584 29.700 -0.036 0.000 0.743 43 E HN 0.202 nan 8.360 nan 0.000 0.453 44 L N 1.565 122.796 121.223 0.014 0.000 2.027 44 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 44 L C 2.729 179.656 176.870 0.095 0.000 1.074 44 L CA 2.141 57.018 54.840 0.061 0.000 0.745 44 L CB -1.027 41.058 42.059 0.043 0.000 0.898 44 L HN 0.087 nan 8.230 nan 0.000 0.433 45 R N 0.587 121.114 120.500 0.045 0.000 2.273 45 R HA -0.242 4.098 4.340 -0.000 0.000 0.229 45 R C -0.542 175.778 176.300 0.033 0.000 1.104 45 R CA 3.369 59.484 56.100 0.025 0.000 0.870 45 R CB -1.911 28.396 30.300 0.012 0.000 0.894 45 R HN 0.401 nan 8.270 nan 0.000 0.421 46 P HA -0.219 nan 4.420 nan 0.000 0.214 46 P C 1.494 178.831 177.300 0.062 0.000 1.163 46 P CA 1.648 64.771 63.100 0.038 0.000 0.889 46 P CB -0.461 31.264 31.700 0.042 0.000 0.790 47 F N 1.044 120.975 119.950 -0.032 0.000 2.115 47 F HA -0.219 4.308 4.527 -0.000 0.000 0.300 47 F C 2.305 178.083 175.800 -0.037 0.000 1.092 47 F CA 1.649 59.631 58.000 -0.031 0.000 1.245 47 F CB -1.053 37.931 39.000 -0.027 0.000 0.995 47 F HN -0.217 nan 8.300 nan 0.000 0.481 48 V N 0.316 120.215 119.914 -0.026 0.000 2.379 48 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 48 V C 2.159 178.129 176.094 -0.207 0.000 1.044 48 V CA 2.325 64.521 62.300 -0.174 0.000 1.036 48 V CB -0.392 31.414 31.823 -0.028 0.000 0.664 48 V HN 0.469 nan 8.190 nan 0.000 0.453 49 E N -0.538 119.578 120.200 -0.140 0.000 2.058 49 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 49 E C 2.271 178.778 176.600 -0.155 0.000 0.997 49 E CA 1.850 58.161 56.400 -0.148 0.000 0.801 49 E CB -0.206 29.433 29.700 -0.101 0.000 0.746 49 E HN 0.697 nan 8.360 nan 0.000 0.450 50 Q N 0.242 119.952 119.800 -0.150 0.000 2.077 50 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 50 Q C 2.332 178.214 176.000 -0.197 0.000 0.989 50 Q CA 0.972 56.688 55.803 -0.145 0.000 0.853 50 Q CB -0.233 28.431 28.738 -0.122 0.000 0.907 50 Q HN 0.188 nan 8.270 nan 0.000 0.418 51 L N 1.614 122.647 121.223 -0.317 0.000 2.021 51 L HA -0.222 4.118 4.340 -0.000 0.000 0.215 51 L C 2.279 179.039 176.870 -0.182 0.000 1.074 51 L CA 1.753 56.409 54.840 -0.306 0.000 0.760 51 L CB -1.108 40.687 42.059 -0.439 0.000 0.889 51 L HN 0.401 nan 8.230 nan 0.000 0.433 52 I N -3.773 116.697 120.570 -0.166 0.000 2.286 52 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 52 I C 1.994 178.064 176.117 -0.078 0.000 1.115 52 I CA 1.912 63.145 61.300 -0.112 0.000 1.392 52 I CB -1.181 36.726 38.000 -0.156 0.000 1.065 52 I HN 0.136 nan 8.210 nan 0.000 0.418 53 T N 0.734 115.235 114.554 -0.089 0.000 2.929 53 T HA -0.104 4.246 4.350 -0.000 0.000 0.271 53 T C 1.771 176.444 174.700 -0.045 0.000 1.085 53 T CA 1.918 63.985 62.100 -0.054 0.000 1.125 53 T CB -0.446 68.389 68.868 -0.054 0.000 0.874 53 T HN 0.510 nan 8.240 nan 0.000 0.494 54 T N 1.787 116.301 114.554 -0.067 0.000 2.770 54 T HA 0.107 4.457 4.350 -0.000 0.000 0.258 54 T C 2.485 177.158 174.700 -0.045 0.000 1.039 54 T CA 0.956 63.018 62.100 -0.063 0.000 1.143 54 T CB -0.523 68.289 68.868 -0.093 0.000 0.866 54 T HN 0.405 nan 8.240 nan 0.000 0.428 55 A N 1.499 124.291 122.820 -0.046 0.000 1.986 55 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 55 A C 1.935 179.519 177.584 -0.000 0.000 1.171 55 A CA 1.558 53.581 52.037 -0.023 0.000 0.640 55 A CB -0.591 18.398 19.000 -0.018 0.000 0.811 55 A HN 0.455 nan 8.150 nan 0.000 0.451 56 K N 0.026 120.428 120.400 0.004 0.000 2.773 56 K HA 0.028 4.348 4.320 -0.000 0.000 0.222 56 K C 1.027 177.639 176.600 0.020 0.000 0.985 56 K CA 0.557 56.858 56.287 0.024 0.000 1.126 56 K CB -0.590 31.927 32.500 0.030 0.000 0.919 56 K HN 0.412 nan 8.250 nan 0.000 0.487 57 G N -1.499 107.310 108.800 0.014 0.000 2.945 57 G HA2 0.192 4.152 3.960 -0.000 0.000 0.225 57 G HA3 0.192 4.152 3.960 -0.000 0.000 0.225 57 G C 0.852 175.765 174.900 0.023 0.000 1.046 57 G CA 0.280 45.392 45.100 0.019 0.000 0.842 57 G HN 0.441 nan 8.290 nan 0.000 0.543 58 G N 1.650 110.461 108.800 0.019 0.000 4.148 58 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.221 58 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.221 58 G C 0.568 175.482 174.900 0.024 0.000 1.373 58 G CA 0.529 45.640 45.100 0.020 0.000 0.940 58 G HN 0.914 nan 8.290 nan 0.000 0.610 59 D N 2.478 122.898 120.400 0.033 0.000 2.474 59 D HA 0.105 4.745 4.640 -0.000 0.000 0.232 59 D C 1.740 178.073 176.300 0.055 0.000 1.177 59 D CA 0.345 54.371 54.000 0.042 0.000 0.876 59 D CB 0.729 41.562 40.800 0.055 0.000 1.208 59 D HN 0.514 nan 8.370 nan 0.000 0.464 60 L N 1.544 122.799 121.223 0.053 0.000 2.064 60 L HA -0.286 4.054 4.340 -0.000 0.000 0.216 60 L C 2.197 179.127 176.870 0.101 0.000 1.077 60 L CA 2.107 56.981 54.840 0.058 0.000 0.766 60 L CB -1.328 40.761 42.059 0.050 0.000 0.890 60 L HN 0.657 nan 8.230 nan 0.000 0.435 61 H N -0.637 118.430 119.070 -0.006 0.000 2.254 61 H HA -0.149 4.407 4.556 0.000 0.000 0.294 61 H C 2.467 177.790 175.328 -0.009 0.000 1.071 61 H CA 2.101 58.145 56.048 -0.007 0.000 1.228 61 H CB -0.621 29.138 29.762 -0.006 0.000 1.358 61 H HN 0.389 nan 8.280 nan 0.000 0.495 62 S N -0.031 115.690 115.700 0.036 0.000 2.413 62 S HA -0.259 4.211 4.470 -0.000 0.000 0.237 62 S C 2.162 176.724 174.600 -0.062 0.000 1.044 62 S CA 1.597 59.766 58.200 -0.051 0.000 1.024 62 S CB -0.250 62.947 63.200 -0.004 0.000 0.829 62 S HN 0.435 nan 8.310 nan 0.000 0.475 63 R N 0.963 121.448 120.500 -0.026 0.000 2.070 63 R HA 0.023 4.363 4.340 -0.000 0.000 0.227 63 R C 2.291 178.560 176.300 -0.050 0.000 1.147 63 R CA 1.312 57.397 56.100 -0.026 0.000 0.924 63 R CB -0.260 30.038 30.300 -0.003 0.000 0.827 63 R HN 0.224 nan 8.270 nan 0.000 0.431 64 R N 0.553 121.026 120.500 -0.044 0.000 2.261 64 R HA -0.120 4.220 4.340 -0.000 0.000 0.236 64 R C 2.235 178.470 176.300 -0.107 0.000 1.141 64 R CA 1.082 57.148 56.100 -0.057 0.000 1.001 64 R CB -0.272 30.020 30.300 -0.013 0.000 0.866 64 R HN 0.373 nan 8.270 nan 0.000 0.468 65 L N -0.410 120.711 121.223 -0.170 0.000 2.044 65 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 65 L C 2.188 178.997 176.870 -0.102 0.000 1.075 65 L CA 0.921 55.656 54.840 -0.176 0.000 0.747 65 L CB -0.318 41.603 42.059 -0.230 0.000 0.903 65 L HN 0.035 nan 8.230 nan 0.000 0.435 66 V N 0.326 120.187 119.914 -0.089 0.000 2.594 66 V HA -0.219 3.901 4.120 -0.000 0.000 0.253 66 V C 2.575 178.649 176.094 -0.034 0.000 1.069 66 V CA 1.476 63.738 62.300 -0.062 0.000 1.082 66 V CB -0.724 31.066 31.823 -0.056 0.000 0.680 66 V HN 0.463 nan 8.190 nan 0.000 0.469 67 A N -0.863 121.928 122.820 -0.050 0.000 2.216 67 A HA -0.184 4.136 4.320 -0.000 0.000 0.214 67 A C 2.045 179.571 177.584 -0.097 0.000 1.160 67 A CA 1.089 53.088 52.037 -0.063 0.000 0.725 67 A CB -0.338 18.618 19.000 -0.072 0.000 0.784 67 A HN 0.665 nan 8.150 nan 0.000 0.472 68 Q N -0.765 119.010 119.800 -0.043 0.000 2.392 68 Q HA 0.013 4.353 4.340 -0.000 0.000 0.203 68 Q C -0.063 176.041 176.000 0.174 0.000 0.917 68 Q CA 0.637 56.438 55.803 -0.004 0.000 0.939 68 Q CB 0.372 29.113 28.738 0.006 0.000 1.063 68 Q HN 0.581 nan 8.270 nan 0.000 0.516 69 D N -0.192 120.315 120.400 0.178 0.000 2.556 69 D HA 0.171 4.811 4.640 -0.000 0.000 0.237 69 D C -0.260 176.203 176.300 0.271 0.000 1.296 69 D CA 0.155 54.320 54.000 0.276 0.000 0.807 69 D CB 1.493 42.416 40.800 0.206 0.000 1.084 69 D HN 0.065 nan 8.370 nan 0.000 0.510 70 I N 1.680 122.420 120.570 0.284 0.000 2.517 70 I HA 0.127 4.297 4.170 -0.000 0.000 0.280 70 I C -0.372 175.920 176.117 0.291 0.000 1.061 70 I CA -0.422 61.015 61.300 0.227 0.000 1.091 70 I CB 0.992 39.046 38.000 0.090 0.000 1.205 70 I HN -0.157 nan 8.210 nan 0.000 0.459 71 H N 2.834 121.917 119.070 0.023 0.000 2.655 71 H HA 0.336 4.892 4.556 0.000 0.000 0.309 71 H C -0.395 174.940 175.328 0.012 0.000 1.180 71 H CA -0.208 55.849 56.048 0.016 0.000 1.087 71 H CB -0.119 29.652 29.762 0.016 0.000 1.494 71 H HN 0.369 nan 8.280 nan 0.000 0.515 72 D N 0.533 121.002 120.400 0.115 0.000 2.330 72 D HA 0.094 4.734 4.640 -0.000 0.000 0.249 72 D C 0.707 177.031 176.300 0.040 0.000 1.306 72 D CA -0.414 53.625 54.000 0.066 0.000 0.956 72 D CB 0.640 41.473 40.800 0.056 0.000 1.261 72 D HN 0.089 nan 8.370 nan 0.000 0.544 73 K N 1.297 121.713 120.400 0.026 0.000 2.071 73 K HA -0.256 4.064 4.320 -0.000 0.000 0.217 73 K C 0.904 177.513 176.600 0.014 0.000 1.054 73 K CA 1.511 57.807 56.287 0.014 0.000 0.937 73 K CB -0.001 32.504 32.500 0.008 0.000 0.719 73 K HN 0.354 nan 8.250 nan 0.000 0.454 74 D N 0.759 121.169 120.400 0.016 0.000 2.106 74 D HA -0.148 4.492 4.640 -0.000 0.000 0.191 74 D C 2.170 178.479 176.300 0.015 0.000 0.997 74 D CA 1.539 55.547 54.000 0.014 0.000 0.834 74 D CB -0.443 40.365 40.800 0.014 0.000 0.956 74 D HN 0.063 nan 8.370 nan 0.000 0.448 75 V N 0.975 120.902 119.914 0.021 0.000 2.255 75 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 75 V C 2.616 178.721 176.094 0.018 0.000 1.051 75 V CA 1.559 63.872 62.300 0.021 0.000 1.018 75 V CB -0.999 30.842 31.823 0.029 0.000 0.641 75 V HN 0.064 nan 8.190 nan 0.000 0.445 76 V N 0.144 120.069 119.914 0.019 0.000 2.282 76 V HA -0.361 3.759 4.120 -0.000 0.000 0.249 76 V C 2.782 178.881 176.094 0.008 0.000 1.057 76 V CA 2.608 64.915 62.300 0.011 0.000 1.032 76 V CB -0.541 31.285 31.823 0.006 0.000 0.645 76 V HN 0.495 nan 8.190 nan 0.000 0.447 77 R N -0.442 120.063 120.500 0.008 0.000 2.103 77 R HA -0.237 4.103 4.340 -0.000 0.000 0.242 77 R C 2.473 178.778 176.300 0.010 0.000 1.142 77 R CA 2.223 58.328 56.100 0.008 0.000 0.960 77 R CB -0.413 29.891 30.300 0.007 0.000 0.858 77 R HN 0.601 nan 8.270 nan 0.000 0.439 78 K N 0.598 121.005 120.400 0.012 0.000 1.985 78 K HA -0.140 4.180 4.320 -0.000 0.000 0.210 78 K C 2.035 178.647 176.600 0.020 0.000 1.047 78 K CA 1.669 57.965 56.287 0.014 0.000 0.932 78 K CB -0.401 32.108 32.500 0.015 0.000 0.716 78 K HN 0.097 nan 8.250 nan 0.000 0.439 79 V N 1.086 121.012 119.914 0.021 0.000 2.282 79 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 79 V C 2.332 178.443 176.094 0.029 0.000 1.057 79 V CA 2.255 64.572 62.300 0.028 0.000 1.032 79 V CB -0.336 31.493 31.823 0.009 0.000 0.645 79 V HN 0.497 nan 8.190 nan 0.000 0.447 80 M N 0.738 120.348 119.600 0.016 0.000 2.059 80 M HA -0.122 4.358 4.480 -0.000 0.000 0.259 80 M C 1.722 178.032 176.300 0.017 0.000 1.072 80 M CA 2.545 57.853 55.300 0.013 0.000 1.117 80 M CB -0.788 31.816 32.600 0.006 0.000 1.320 80 M HN 0.538 nan 8.290 nan 0.000 0.408 81 D N -1.663 118.745 120.400 0.013 0.000 2.355 81 D HA 0.013 4.653 4.640 -0.000 0.000 0.206 81 D C 1.614 177.918 176.300 0.006 0.000 1.010 81 D CA 0.592 54.598 54.000 0.010 0.000 0.875 81 D CB 0.117 40.921 40.800 0.006 0.000 0.966 81 D HN 0.521 nan 8.370 nan 0.000 0.512 82 E N 0.473 120.678 120.200 0.008 0.000 2.134 82 E HA -0.014 4.335 4.350 -0.000 0.000 0.194 82 E C 2.134 178.730 176.600 -0.007 0.000 0.937 82 E CA 0.183 56.582 56.400 -0.002 0.000 0.874 82 E CB 0.419 30.118 29.700 -0.000 0.000 0.853 82 E HN 0.009 nan 8.360 nan 0.000 0.471 83 V N 0.681 120.609 119.914 0.024 0.000 2.649 83 V HA 0.084 4.204 4.120 -0.000 0.000 0.248 83 V C 2.000 178.184 176.094 0.151 0.000 1.054 83 V CA 1.579 63.914 62.300 0.058 0.000 1.073 83 V CB 0.156 32.060 31.823 0.135 0.000 0.699 83 V HN 0.237 nan 8.190 nan 0.000 0.463 84 A N 0.949 123.850 122.820 0.135 0.000 1.855 84 A HA 0.041 4.361 4.320 -0.000 0.000 0.215 84 A C 0.625 178.282 177.584 0.122 0.000 1.191 84 A CA 1.830 53.966 52.037 0.165 0.000 0.613 84 A CB -2.022 17.027 19.000 0.082 0.000 0.829 84 A HN 0.589 nan 8.150 nan 0.000 0.442 85 P HA -0.184 nan 4.420 nan 0.000 0.217 85 P C 1.141 178.437 177.300 -0.007 0.000 1.148 85 P CA 1.627 64.740 63.100 0.021 0.000 0.834 85 P CB -0.041 31.662 31.700 0.004 0.000 0.783 86 K N -1.731 118.629 120.400 -0.068 0.000 2.062 86 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 86 K C 1.750 178.244 176.600 -0.177 0.000 1.051 86 K CA 1.187 57.369 56.287 -0.175 0.000 0.941 86 K CB -0.492 31.818 32.500 -0.316 0.000 0.719 86 K HN 0.185 nan 8.250 nan 0.000 0.440 87 Y N 1.159 121.485 120.300 0.044 0.000 2.680 87 Y HA -0.040 4.510 4.550 -0.000 0.000 0.303 87 Y C 2.010 177.929 175.900 0.031 0.000 1.166 87 Y CA 0.124 58.256 58.100 0.054 0.000 1.344 87 Y CB -0.832 37.668 38.460 0.067 0.000 1.002 87 Y HN 0.096 nan 8.280 nan 0.000 0.537 88 A N 0.803 123.694 122.820 0.119 0.000 1.906 88 A HA -0.362 3.958 4.320 -0.000 0.000 0.222 88 A C 2.021 179.645 177.584 0.067 0.000 1.282 88 A CA 2.520 54.602 52.037 0.075 0.000 0.675 88 A CB -0.724 18.297 19.000 0.035 0.000 0.838 88 A HN 0.579 nan 8.150 nan 0.000 0.469 89 E N -0.466 119.766 120.200 0.053 0.000 2.482 89 E HA -0.031 4.319 4.350 -0.000 0.000 0.196 89 E C 0.637 177.267 176.600 0.050 0.000 1.047 89 E CA 0.439 56.862 56.400 0.039 0.000 0.869 89 E CB -0.071 29.639 29.700 0.018 0.000 0.836 89 E HN 0.800 nan 8.360 nan 0.000 0.520 90 R N 0.413 120.966 120.500 0.089 0.000 2.514 90 R HA 0.333 4.673 4.340 -0.000 0.000 0.301 90 R C -2.599 173.744 176.300 0.071 0.000 0.962 90 R CA -2.191 53.956 56.100 0.078 0.000 0.882 90 R CB 0.630 30.993 30.300 0.105 0.000 1.143 90 R HN -0.316 nan 8.270 nan 0.000 0.452 91 P HA -0.049 nan 4.420 nan 0.000 0.314 91 P C 0.108 177.418 177.300 0.018 0.000 1.521 91 P CA 1.305 64.419 63.100 0.024 0.000 0.754 91 P CB -0.421 31.288 31.700 0.015 0.000 1.692 92 G N -0.313 108.501 108.800 0.023 0.000 3.226 92 G HA2 0.109 4.069 3.960 -0.000 0.000 0.668 92 G HA3 0.109 4.069 3.960 -0.000 0.000 0.668 92 G C 0.453 175.350 174.900 -0.005 0.000 1.647 92 G CA -0.326 44.767 45.100 -0.012 0.000 1.202 92 G HN 0.777 nan 8.290 nan 0.000 0.598 93 G N -0.797 107.990 108.800 -0.021 0.000 2.245 93 G HA2 0.286 4.246 3.960 -0.000 0.000 0.116 93 G HA3 0.286 4.246 3.960 -0.000 0.000 0.116 93 G C -0.337 174.610 174.900 0.077 0.000 1.054 93 G CA 0.434 45.542 45.100 0.012 0.000 0.728 93 G HN 2.129 nan 8.290 nan 0.000 0.483 94 Y N 0.997 121.203 120.300 -0.156 0.000 2.326 94 Y HA 0.756 5.306 4.550 -0.000 0.000 0.331 94 Y C -0.381 175.426 175.900 -0.155 0.000 0.962 94 Y CA -0.668 57.355 58.100 -0.128 0.000 1.167 94 Y CB 2.103 40.512 38.460 -0.085 0.000 1.148 94 Y HN 0.407 nan 8.280 nan 0.000 0.463 95 T N 6.872 121.448 114.554 0.038 0.000 3.758 95 T HA 0.308 4.658 4.350 -0.000 0.000 0.443 95 T C -1.537 173.182 174.700 0.031 0.000 1.245 95 T CA -0.859 61.153 62.100 -0.148 0.000 1.066 95 T CB 0.312 69.090 68.868 -0.149 0.000 1.371 95 T HN 0.888 nan 8.240 nan 0.000 0.434 96 R N 3.652 124.180 120.500 0.046 0.000 2.803 96 R HA 0.917 5.257 4.340 -0.000 0.000 0.276 96 R C -1.013 175.306 176.300 0.032 0.000 0.978 96 R CA -1.029 55.115 56.100 0.073 0.000 0.939 96 R CB 1.593 31.969 30.300 0.126 0.000 1.179 96 R HN 0.431 nan 8.270 nan 0.000 0.472 97 I N 2.115 122.702 120.570 0.029 0.000 2.493 97 I HA 0.379 4.549 4.170 -0.000 0.000 0.298 97 I C -0.831 175.298 176.117 0.021 0.000 0.998 97 I CA -1.172 60.138 61.300 0.017 0.000 1.137 97 I CB 1.955 39.962 38.000 0.012 0.000 1.310 97 I HN 0.413 nan 8.210 nan 0.000 0.445 98 L N 6.055 127.288 121.223 0.017 0.000 2.406 98 L HA 0.472 4.812 4.340 -0.000 0.000 0.272 98 L C -0.186 176.690 176.870 0.011 0.000 0.980 98 L CA -0.466 54.385 54.840 0.017 0.000 0.831 98 L CB 1.582 43.653 42.059 0.021 0.000 1.253 98 L HN 0.589 nan 8.230 nan 0.000 0.406 99 R N 2.952 123.458 120.500 0.010 0.000 2.528 99 R HA 0.784 5.124 4.340 -0.000 0.000 0.271 99 R C -0.833 175.471 176.300 0.006 0.000 1.056 99 R CA -0.742 55.361 56.100 0.006 0.000 1.117 99 R CB 1.162 31.465 30.300 0.005 0.000 1.085 99 R HN 0.318 nan 8.270 nan 0.000 0.530 100 V N 0.200 120.117 119.914 0.004 0.000 5.502 100 V HA 0.491 4.611 4.120 -0.000 0.000 0.283 100 V C 0.868 176.964 176.094 0.003 0.000 1.523 100 V CA -0.271 62.032 62.300 0.004 0.000 0.749 100 V CB 0.931 32.756 31.823 0.004 0.000 1.393 100 V HN 0.968 nan 8.190 nan 0.000 0.425 101 G N 0.155 108.956 108.800 0.002 0.000 2.588 101 G HA2 0.482 4.442 3.960 -0.000 0.000 0.281 101 G HA3 0.482 4.442 3.960 -0.000 0.000 0.281 101 G C -0.015 174.885 174.900 0.001 0.000 1.236 101 G CA 0.554 45.655 45.100 0.002 0.000 0.969 101 G HN 0.814 nan 8.290 nan 0.000 0.504 102 T N -2.287 112.267 114.554 0.000 0.000 2.874 102 T HA 0.515 4.865 4.350 -0.000 0.000 0.281 102 T C 0.367 175.066 174.700 -0.001 0.000 0.994 102 T CA -0.553 61.547 62.100 -0.001 0.000 1.015 102 T CB 1.352 70.220 68.868 -0.001 0.000 1.028 102 T HN 0.652 nan 8.240 nan 0.000 0.523 103 R N 0.447 120.946 120.500 -0.002 0.000 2.691 103 R HA 0.516 4.856 4.340 -0.000 0.000 0.259 103 R C 1.597 177.896 176.300 -0.002 0.000 1.048 103 R CA -0.955 55.143 56.100 -0.002 0.000 1.086 103 R CB 0.976 31.274 30.300 -0.003 0.000 1.166 103 R HN 0.874 nan 8.270 nan 0.000 0.526 104 R N 1.171 121.670 120.500 -0.002 0.000 2.048 104 R HA 0.051 4.391 4.340 -0.000 0.000 0.221 104 R C 1.869 178.168 176.300 -0.003 0.000 1.174 104 R CA 1.381 57.480 56.100 -0.002 0.000 0.971 104 R CB -0.833 29.466 30.300 -0.002 0.000 0.863 104 R HN 0.867 nan 8.270 nan 0.000 0.439 105 G N 0.903 109.701 108.800 -0.003 0.000 2.606 105 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.221 105 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.221 105 G C 0.701 175.598 174.900 -0.004 0.000 1.152 105 G CA 1.925 47.023 45.100 -0.003 0.000 0.765 105 G HN 0.718 nan 8.290 nan 0.000 0.595 106 D N -3.235 117.163 120.400 -0.004 0.000 2.498 106 D HA 0.297 4.937 4.640 -0.000 0.000 0.223 106 D C 1.596 177.893 176.300 -0.004 0.000 1.125 106 D CA 0.800 54.797 54.000 -0.005 0.000 0.835 106 D CB -0.475 40.322 40.800 -0.006 0.000 1.086 106 D HN 0.709 nan 8.370 nan 0.000 0.510 107 G N 0.242 109.040 108.800 -0.003 0.000 2.148 107 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.254 107 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.254 107 G C 0.125 175.023 174.900 -0.003 0.000 0.981 107 G CA 0.283 45.382 45.100 -0.003 0.000 0.670 107 G HN 0.409 nan 8.290 nan 0.000 0.528 108 V N 1.349 121.261 119.914 -0.004 0.000 2.488 108 V HA 0.487 4.607 4.120 -0.000 0.000 0.277 108 V C 1.285 177.376 176.094 -0.004 0.000 1.046 108 V CA 0.599 62.896 62.300 -0.005 0.000 0.986 108 V CB 1.458 33.278 31.823 -0.006 0.000 0.989 108 V HN 0.487 nan 8.190 nan 0.000 0.475 109 T N 7.841 122.393 114.554 -0.003 0.000 2.750 109 T HA 0.182 4.532 4.350 -0.000 0.000 0.286 109 T C 0.325 175.023 174.700 -0.003 0.000 0.911 109 T CA -0.640 61.459 62.100 -0.002 0.000 1.130 109 T CB -0.510 68.357 68.868 -0.002 0.000 0.873 109 T HN 0.430 nan 8.240 nan 0.000 0.536 110 M N 3.477 123.076 119.600 -0.002 0.000 2.157 110 M HA 0.628 5.108 4.480 -0.000 0.000 0.304 110 M C 0.478 176.778 176.300 -0.001 0.000 1.171 110 M CA -0.467 54.832 55.300 -0.002 0.000 1.157 110 M CB 0.473 33.072 32.600 -0.002 0.000 1.403 110 M HN 0.766 nan 8.290 nan 0.000 0.473 111 A N 0.975 123.795 122.820 -0.001 0.000 2.602 111 A HA 0.830 5.150 4.320 -0.000 0.000 0.290 111 A C -1.637 175.948 177.584 0.001 0.000 1.114 111 A CA -0.783 51.255 52.037 0.001 0.000 0.683 111 A CB 1.435 20.435 19.000 0.001 0.000 1.281 111 A HN 0.719 nan 8.150 nan 0.000 0.416 112 L N 1.105 122.330 121.223 0.004 0.000 2.322 112 L HA 0.638 4.978 4.340 -0.000 0.000 0.281 112 L C -0.761 176.110 176.870 0.002 0.000 1.014 112 L CA -0.410 54.432 54.840 0.004 0.000 0.815 112 L CB 1.668 43.732 42.059 0.008 0.000 1.247 112 L HN 0.681 nan 8.230 nan 0.000 0.421 113 I N 3.660 124.228 120.570 -0.004 0.000 2.439 113 I HA 0.310 4.480 4.170 -0.000 0.000 0.285 113 I C -0.796 175.307 176.117 -0.024 0.000 1.021 113 I CA -0.080 61.213 61.300 -0.011 0.000 1.091 113 I CB 1.435 39.428 38.000 -0.012 0.000 1.242 113 I HN 0.739 nan 8.210 nan 0.000 0.439 114 E N 7.251 127.430 120.200 -0.034 0.000 2.288 114 E HA 0.504 4.854 4.350 -0.000 0.000 0.268 114 E C -1.117 175.388 176.600 -0.159 0.000 0.885 114 E CA -0.943 55.423 56.400 -0.057 0.000 0.767 114 E CB 2.367 32.059 29.700 -0.013 0.000 1.220 114 E HN 0.479 nan 8.360 nan 0.000 0.427 115 L N 0.000 121.096 121.223 -0.212 0.000 2.949 115 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 115 L CA 0.000 54.574 54.840 -0.444 0.000 0.813 115 L CB 0.000 41.942 42.059 -0.196 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502