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 1bjj_1_C DATA FIRST_RESID 1 DATA SEQUENCE NLLQFNKMIK XEETGKNAIP FYAFYGcYcG WGGQGKPKDG TDRccFVHDc DATA SEQUENCE cYGRLVXXNX cXXXXXNTKS DIYSYSLKEG YITcGKXGTN cEEQIcEcDR DATA SEQUENCE VAAEcFRRNL DTYNNGYMFY RDXSKcTETS EEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.520 175.510 0.017 0.000 1.280 1 N CA 0.000 52.969 53.050 -0.135 0.000 0.885 1 N CB 0.000 38.358 38.487 -0.216 0.000 1.341 2 L N 1.831 123.129 121.223 0.125 0.000 2.211 2 L HA -0.248 4.092 4.340 -0.000 0.000 0.216 2 L C 1.789 178.752 176.870 0.156 0.000 1.092 2 L CA 0.866 55.841 54.840 0.224 0.000 0.767 2 L CB -0.447 41.716 42.059 0.173 0.000 0.894 2 L HN 0.662 nan 8.230 nan 0.000 0.437 3 L N -0.102 121.167 121.223 0.077 0.000 2.093 3 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 3 L C 2.648 179.565 176.870 0.079 0.000 1.085 3 L CA 1.826 56.700 54.840 0.057 0.000 0.755 3 L CB -0.907 41.173 42.059 0.035 0.000 0.904 3 L HN 0.454 nan 8.230 nan 0.000 0.435 4 Q N -1.992 117.849 119.800 0.068 0.000 2.230 4 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 4 Q C 2.033 178.121 176.000 0.148 0.000 0.963 4 Q CA 0.892 56.756 55.803 0.101 0.000 0.866 4 Q CB -0.174 28.529 28.738 -0.058 0.000 0.931 4 Q HN 0.292 nan 8.270 nan 0.000 0.452 5 F N 2.683 122.637 119.950 0.006 0.000 2.113 5 F HA -0.110 4.417 4.527 -0.000 0.000 0.297 5 F C 1.669 177.454 175.800 -0.026 0.000 1.103 5 F CA 1.104 59.107 58.000 0.004 0.000 1.248 5 F CB -0.442 38.586 39.000 0.047 0.000 0.999 5 F HN 0.010 nan 8.300 nan 0.000 0.475 6 N N 0.861 119.526 118.700 -0.057 0.000 2.205 6 N HA -0.196 4.544 4.740 -0.000 0.000 0.186 6 N C 1.870 177.334 175.510 -0.077 0.000 1.015 6 N CA 1.191 54.133 53.050 -0.180 0.000 0.862 6 N CB -0.379 38.054 38.487 -0.090 0.000 0.986 6 N HN 0.275 nan 8.380 nan 0.000 0.429 7 K N 0.670 121.085 120.400 0.025 0.000 2.025 7 K HA 0.097 4.417 4.320 -0.000 0.000 0.207 7 K C 2.073 178.708 176.600 0.058 0.000 1.049 7 K CA 0.894 57.225 56.287 0.073 0.000 0.933 7 K CB -0.064 32.542 32.500 0.177 0.000 0.714 7 K HN 0.066 nan 8.250 nan 0.000 0.438 8 M N 0.034 119.669 119.600 0.059 0.000 2.106 8 M HA -0.203 4.277 4.480 -0.000 0.000 0.259 8 M C 2.066 178.363 176.300 -0.004 0.000 1.068 8 M CA 1.676 57.004 55.300 0.047 0.000 1.100 8 M CB -0.441 32.204 32.600 0.074 0.000 1.351 8 M HN 0.165 nan 8.290 nan 0.000 0.404 9 I N -0.370 120.143 120.570 -0.096 0.000 2.179 9 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 9 I C 1.613 177.650 176.117 -0.133 0.000 1.088 9 I CA 0.650 61.835 61.300 -0.193 0.000 1.357 9 I CB -0.409 37.326 38.000 -0.441 0.000 1.051 9 I HN 0.161 nan 8.210 nan 0.000 0.409 13 E N 0.783 120.962 120.200 -0.034 0.000 2.072 13 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 13 E C 1.943 178.510 176.600 -0.054 0.000 0.982 13 E CA 2.071 58.443 56.400 -0.048 0.000 0.803 13 E CB -0.044 29.635 29.700 -0.035 0.000 0.755 13 E HN 0.383 nan 8.360 nan 0.000 0.453 14 T N -3.449 111.066 114.554 -0.065 0.000 3.022 14 T HA 0.283 4.633 4.350 -0.000 0.000 0.250 14 T C 1.559 176.194 174.700 -0.108 0.000 1.060 14 T CA 0.911 62.964 62.100 -0.078 0.000 1.013 14 T CB 0.550 69.375 68.868 -0.073 0.000 0.982 14 T HN 0.242 nan 8.240 nan 0.000 0.508 15 G N 1.463 110.208 108.800 -0.092 0.000 2.212 15 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.266 15 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.266 15 G C 0.066 174.885 174.900 -0.135 0.000 0.978 15 G CA 0.592 45.633 45.100 -0.099 0.000 0.632 15 G HN 0.690 nan 8.290 nan 0.000 0.537 16 K N 0.028 120.329 120.400 -0.165 0.000 2.139 16 K HA 0.454 4.774 4.320 -0.000 0.000 0.243 16 K C -0.063 176.530 176.600 -0.012 0.000 0.983 16 K CA -0.737 55.412 56.287 -0.229 0.000 0.890 16 K CB 0.793 32.996 32.500 -0.495 0.000 1.090 16 K HN 0.235 nan 8.250 nan 0.000 0.445 17 N N 0.148 118.942 118.700 0.158 0.000 2.479 17 N HA 0.105 4.845 4.740 -0.000 0.000 0.285 17 N C 0.667 176.321 175.510 0.240 0.000 1.075 17 N CA -0.272 52.894 53.050 0.194 0.000 0.967 17 N CB 1.526 40.145 38.487 0.219 0.000 1.137 17 N HN 0.631 nan 8.380 nan 0.000 0.472 18 A N 2.961 125.826 122.820 0.075 0.000 1.927 18 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 18 A C 0.686 178.295 177.584 0.041 0.000 1.185 18 A CA 1.282 53.322 52.037 0.005 0.000 0.639 18 A CB -0.541 18.363 19.000 -0.160 0.000 0.820 18 A HN 0.651 nan 8.150 nan 0.000 0.451 19 I N -0.250 120.340 120.570 0.035 0.000 2.377 19 I HA 0.263 4.433 4.170 -0.000 0.000 0.293 19 I C -1.620 174.516 176.117 0.032 0.000 0.987 19 I CA -1.926 59.380 61.300 0.011 0.000 1.185 19 I CB 2.319 40.339 38.000 0.033 0.000 1.341 19 I HN 0.056 nan 8.210 nan 0.000 0.455 20 P HA 0.087 nan 4.420 nan 0.000 0.252 20 P C 1.434 178.703 177.300 -0.052 0.000 1.218 20 P CA 0.421 63.543 63.100 0.036 0.000 0.807 20 P CB 0.163 31.971 31.700 0.181 0.000 1.072 21 F N -0.541 119.453 119.950 0.074 0.000 2.176 21 F HA -0.180 4.347 4.527 -0.000 0.000 0.301 21 F C 1.596 177.193 175.800 -0.338 0.000 1.071 21 F CA 1.681 59.615 58.000 -0.110 0.000 1.289 21 F CB -1.230 37.565 39.000 -0.343 0.000 1.028 21 F HN -0.025 nan 8.300 nan 0.000 0.494 22 Y N -2.679 117.648 120.300 0.045 0.000 2.499 22 Y HA 0.476 5.026 4.550 -0.000 0.000 0.253 22 Y C 1.841 177.649 175.900 -0.153 0.000 1.105 22 Y CA 0.057 58.087 58.100 -0.116 0.000 1.240 22 Y CB -0.519 37.650 38.460 -0.485 0.000 1.289 22 Y HN -0.078 nan 8.280 nan 0.000 0.534 23 A N 0.014 122.710 122.820 -0.207 0.000 1.969 23 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 23 A C 0.560 177.764 177.584 -0.633 0.000 1.169 23 A CA 1.344 53.025 52.037 -0.593 0.000 0.635 23 A CB -0.769 17.600 19.000 -1.053 0.000 0.810 23 A HN 0.334 nan 8.150 nan 0.000 0.445 24 F N -2.211 117.821 119.950 0.136 0.000 2.761 24 F HA 0.367 4.894 4.527 -0.000 0.000 0.367 24 F C -0.393 175.505 175.800 0.164 0.000 1.386 24 F CA -1.082 56.954 58.000 0.061 0.000 1.177 24 F CB -0.129 38.704 39.000 -0.278 0.000 1.092 24 F HN 0.158 nan 8.300 nan 0.000 0.517 25 Y N 1.263 121.682 120.300 0.199 0.000 2.328 25 Y HA 0.637 5.186 4.550 -0.000 0.000 0.337 25 Y C 0.925 176.904 175.900 0.133 0.000 1.008 25 Y CA 0.019 58.230 58.100 0.185 0.000 1.129 25 Y CB 0.869 39.424 38.460 0.159 0.000 1.185 25 Y HN 0.508 nan 8.280 nan 0.000 0.476 26 G N 3.066 111.718 108.800 -0.246 0.000 2.582 26 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.288 26 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.288 26 G C 0.702 175.561 174.900 -0.068 0.000 1.247 26 G CA 0.184 45.078 45.100 -0.344 0.000 0.972 26 G HN 0.848 nan 8.290 nan 0.000 0.557 27 c N -1.330 117.221 118.600 -0.083 0.000 2.912 27 c HA 0.478 5.048 4.570 -0.000 0.000 0.274 27 c C 1.721 175.614 174.090 -0.329 0.000 1.248 27 c CA 1.051 57.295 56.329 -0.141 0.000 1.694 27 c CB -0.896 41.488 42.510 -0.211 0.000 2.024 27 c HN 0.489 nan 8.230 nan 0.000 0.605 28 Y N -1.172 119.224 120.300 0.160 0.000 2.471 28 Y HA 0.283 4.833 4.550 -0.000 0.000 0.249 28 Y C 1.309 177.328 175.900 0.199 0.000 1.116 28 Y CA -0.451 57.767 58.100 0.198 0.000 1.240 28 Y CB -0.119 38.492 38.460 0.253 0.000 1.251 28 Y HN 0.142 nan 8.280 nan 0.000 0.527 29 c N 1.173 119.970 118.600 0.329 0.000 2.536 29 c HA 0.624 5.194 4.570 -0.000 0.000 0.396 29 c C 1.473 175.654 174.090 0.150 0.000 1.279 29 c CA 0.474 56.969 56.329 0.277 0.000 2.148 29 c CB -0.030 42.696 42.510 0.359 0.000 2.584 29 c HN 0.904 nan 8.230 nan 0.000 0.579 30 G N 2.064 110.874 108.800 0.017 0.000 2.509 30 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.256 30 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.256 30 G C 0.063 174.841 174.900 -0.203 0.000 1.152 30 G CA 0.114 45.108 45.100 -0.177 0.000 0.951 30 G HN 0.763 nan 8.290 nan 0.000 0.559 31 W N 4.188 125.523 121.300 0.058 0.000 1.830 31 W HA 0.379 5.039 4.660 -0.000 0.000 0.461 31 W C 1.779 178.341 176.519 0.072 0.000 0.613 31 W CA 0.162 57.551 57.345 0.073 0.000 2.422 31 W CB -1.151 28.350 29.460 0.067 0.000 1.059 31 W HN 1.170 nan 8.180 nan 0.000 0.479 32 G N 1.869 110.754 108.800 0.142 0.000 2.774 32 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.760 32 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.760 32 G C 0.662 175.579 174.900 0.027 0.000 1.114 32 G CA 1.342 46.529 45.100 0.145 0.000 0.849 32 G HN 0.727 nan 8.290 nan 0.000 0.796 33 G N -2.857 105.928 108.800 -0.025 0.000 2.384 33 G HA2 0.621 4.581 3.960 -0.000 0.000 0.113 33 G HA3 0.621 4.581 3.960 -0.000 0.000 0.113 33 G C -0.783 173.992 174.900 -0.208 0.000 1.224 33 G CA 0.950 45.956 45.100 -0.157 0.000 1.126 33 G HN 1.953 nan 8.290 nan 0.000 0.461 34 Q N -1.460 118.101 119.800 -0.398 0.000 2.782 34 Q HA 0.720 5.060 4.340 -0.000 0.000 0.308 34 Q C 0.230 176.167 176.000 -0.105 0.000 0.883 34 Q CA 0.387 56.132 55.803 -0.097 0.000 0.755 34 Q CB 1.007 29.773 28.738 0.046 0.000 1.454 34 Q HN 2.624 nan 8.270 nan 0.000 0.452 35 G N -0.058 108.811 108.800 0.116 0.000 2.512 35 G HA2 0.004 3.964 3.960 -0.000 0.000 0.210 35 G HA3 0.004 3.964 3.960 -0.000 0.000 0.210 35 G C -1.445 173.564 174.900 0.182 0.000 1.295 35 G CA -0.554 44.599 45.100 0.090 0.000 0.934 35 G HN 0.551 nan 8.290 nan 0.000 0.554 36 K N 0.912 121.368 120.400 0.094 0.000 2.207 36 K HA 0.530 4.850 4.320 -0.000 0.000 0.255 36 K C -2.703 173.923 176.600 0.043 0.000 0.941 36 K CA -1.688 54.612 56.287 0.021 0.000 0.825 36 K CB 1.970 34.437 32.500 -0.055 0.000 1.119 36 K HN 0.240 nan 8.250 nan 0.000 0.430 37 P HA 0.005 nan 4.420 nan 0.000 0.262 37 P C 0.304 177.549 177.300 -0.092 0.000 1.182 37 P CA 0.095 63.206 63.100 0.018 0.000 0.761 37 P CB 0.535 32.179 31.700 -0.093 0.000 0.795 38 K N 2.169 122.445 120.400 -0.207 0.000 2.057 38 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 38 K C 0.899 177.346 176.600 -0.255 0.000 1.050 38 K CA 1.644 57.667 56.287 -0.439 0.000 0.935 38 K CB -0.176 31.648 32.500 -1.127 0.000 0.715 38 K HN 0.693 nan 8.250 nan 0.000 0.439 39 D N -4.370 115.971 120.400 -0.097 0.000 2.825 39 D HA 0.149 4.789 4.640 -0.000 0.000 0.327 39 D C 1.221 177.586 176.300 0.108 0.000 1.277 39 D CA -0.061 53.975 54.000 0.059 0.000 0.950 39 D CB 0.021 40.940 40.800 0.198 0.000 1.438 39 D HN 0.002 nan 8.370 nan 0.000 0.526 40 G N -0.135 108.742 108.800 0.128 0.000 2.491 40 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 40 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 40 G C 1.276 176.266 174.900 0.151 0.000 1.180 40 G CA 2.291 47.462 45.100 0.118 0.000 0.774 40 G HN 0.558 nan 8.290 nan 0.000 0.562 41 T N 0.540 115.218 114.554 0.206 0.000 2.652 41 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 41 T C 2.072 176.931 174.700 0.265 0.000 1.039 41 T CA 1.678 63.923 62.100 0.241 0.000 1.153 41 T CB -0.421 68.515 68.868 0.114 0.000 0.863 41 T HN 0.304 nan 8.240 nan 0.000 0.428 42 D N 0.660 121.241 120.400 0.302 0.000 2.158 42 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 42 D C 2.239 178.702 176.300 0.271 0.000 0.995 42 D CA 1.048 55.257 54.000 0.348 0.000 0.846 42 D CB -0.228 40.726 40.800 0.258 0.000 0.941 42 D HN 0.314 nan 8.370 nan 0.000 0.456 43 R N -0.620 119.986 120.500 0.175 0.000 2.148 43 R HA -0.057 4.283 4.340 -0.000 0.000 0.227 43 R C 2.297 178.681 176.300 0.141 0.000 1.103 43 R CA 1.202 57.387 56.100 0.142 0.000 0.983 43 R CB -0.436 29.908 30.300 0.072 0.000 0.874 43 R HN 0.216 nan 8.270 nan 0.000 0.451 44 c N -0.359 118.293 118.600 0.087 0.000 2.413 44 c HA -0.153 4.417 4.570 -0.000 0.000 0.276 44 c C 2.827 176.886 174.090 -0.052 0.000 1.248 44 c CA 0.565 56.844 56.329 -0.083 0.000 1.742 44 c CB -1.009 41.324 42.510 -0.294 0.000 2.017 44 c HN 0.685 nan 8.230 nan 0.000 0.481 45 c N -0.253 118.433 118.600 0.144 0.000 2.446 45 c HA -0.085 4.484 4.570 -0.000 0.000 0.277 45 c C 2.430 176.623 174.090 0.172 0.000 1.275 45 c CA 0.844 57.304 56.329 0.220 0.000 1.727 45 c CB -1.589 41.144 42.510 0.373 0.000 2.010 45 c HN 0.683 nan 8.230 nan 0.000 0.486 46 F N 1.719 121.664 119.950 -0.007 0.000 2.134 46 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 46 F C 2.156 177.851 175.800 -0.176 0.000 1.097 46 F CA 1.738 59.592 58.000 -0.244 0.000 1.264 46 F CB -0.513 38.205 39.000 -0.469 0.000 1.001 46 F HN 0.032 nan 8.300 nan 0.000 0.479 47 V N 0.276 120.054 119.914 -0.227 0.000 2.515 47 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 47 V C 2.528 178.450 176.094 -0.287 0.000 1.058 47 V CA 2.111 64.228 62.300 -0.305 0.000 1.064 47 V CB -1.071 30.686 31.823 -0.111 0.000 0.675 47 V HN 0.531 nan 8.190 nan 0.000 0.461 48 H N 0.249 119.125 119.070 -0.323 0.000 2.353 48 H HA -0.180 4.376 4.556 -0.000 0.000 0.300 48 H C 2.123 177.185 175.328 -0.443 0.000 1.090 48 H CA 1.991 57.796 56.048 -0.404 0.000 1.327 48 H CB 0.160 29.695 29.762 -0.379 0.000 1.383 48 H HN 0.402 nan 8.280 nan 0.000 0.508 49 D N -0.025 120.178 120.400 -0.329 0.000 2.104 49 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 49 D C 2.529 178.642 176.300 -0.311 0.000 0.994 49 D CA 1.213 55.040 54.000 -0.288 0.000 0.830 49 D CB -0.669 40.026 40.800 -0.175 0.000 0.959 49 D HN 0.348 nan 8.370 nan 0.000 0.452 50 c N -0.065 118.269 118.600 -0.444 0.000 2.429 50 c HA -0.139 4.431 4.570 -0.000 0.000 0.277 50 c C 3.023 176.973 174.090 -0.233 0.000 1.262 50 c CA 0.144 56.252 56.329 -0.369 0.000 1.733 50 c CB -0.977 41.243 42.510 -0.484 0.000 2.010 50 c HN 0.509 nan 8.230 nan 0.000 0.483 51 c N -0.123 118.326 118.600 -0.253 0.000 2.413 51 c HA -0.163 4.407 4.570 -0.000 0.000 0.277 51 c C 2.638 176.693 174.090 -0.059 0.000 1.228 51 c CA 1.173 57.399 56.329 -0.171 0.000 1.731 51 c CB -1.519 40.856 42.510 -0.224 0.000 2.042 51 c HN 0.650 nan 8.230 nan 0.000 0.468 52 Y N 1.390 121.484 120.300 -0.343 0.000 2.224 52 Y HA 0.014 4.564 4.550 -0.000 0.000 0.289 52 Y C 2.698 178.486 175.900 -0.186 0.000 1.146 52 Y CA 1.327 59.258 58.100 -0.283 0.000 1.182 52 Y CB -1.486 36.776 38.460 -0.330 0.000 0.983 52 Y HN 0.449 nan 8.280 nan 0.000 0.524 53 G N -0.260 108.535 108.800 -0.010 0.000 2.475 53 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 53 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 53 G C 1.780 176.651 174.900 -0.049 0.000 1.125 53 G CA 0.635 45.711 45.100 -0.040 0.000 0.755 53 G HN 0.334 nan 8.290 nan 0.000 0.565 54 R N -0.861 119.604 120.500 -0.059 0.000 2.323 54 R HA 0.121 4.461 4.340 -0.000 0.000 0.198 54 R C 0.093 176.357 176.300 -0.061 0.000 0.988 54 R CA 0.011 56.076 56.100 -0.058 0.000 1.041 54 R CB 0.053 30.315 30.300 -0.063 0.000 0.926 54 R HN 0.193 nan 8.270 nan 0.000 0.476 55 L N 1.440 122.619 121.223 -0.075 0.000 3.047 55 L HA 0.129 4.469 4.340 -0.000 0.000 0.242 55 L C 0.591 177.406 176.870 -0.091 0.000 1.315 55 L CA -0.622 54.161 54.840 -0.095 0.000 1.042 55 L CB 0.028 41.998 42.059 -0.147 0.000 1.420 55 L HN -0.116 nan 8.230 nan 0.000 0.517 68 T N -0.716 113.671 114.554 -0.279 0.000 2.802 68 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 68 T C 1.481 175.990 174.700 -0.318 0.000 1.062 68 T CA 1.053 62.831 62.100 -0.536 0.000 1.133 68 T CB 0.124 68.326 68.868 -1.110 0.000 0.852 68 T HN 0.294 nan 8.240 nan 0.000 0.485 69 K N 1.451 121.773 120.400 -0.130 0.000 2.067 69 K HA 0.103 4.423 4.320 -0.000 0.000 0.203 69 K C 2.621 179.222 176.600 0.002 0.000 1.048 69 K CA 1.454 57.744 56.287 0.005 0.000 0.954 69 K CB -0.203 32.321 32.500 0.039 0.000 0.737 69 K HN 0.578 nan 8.250 nan 0.000 0.444 70 S N 0.618 116.304 115.700 -0.024 0.000 2.511 70 S HA 0.006 4.476 4.470 -0.000 0.000 0.214 70 S C 0.498 175.069 174.600 -0.048 0.000 0.997 70 S CA -0.416 57.769 58.200 -0.025 0.000 0.908 70 S CB 0.041 63.235 63.200 -0.010 0.000 0.803 70 S HN 0.141 nan 8.310 nan 0.000 0.504 71 D N 2.436 122.803 120.400 -0.055 0.000 2.434 71 D HA 0.112 4.752 4.640 -0.000 0.000 0.252 71 D C -0.425 175.821 176.300 -0.090 0.000 1.185 71 D CA 0.129 54.100 54.000 -0.048 0.000 0.886 71 D CB 0.234 41.016 40.800 -0.030 0.000 1.148 71 D HN 0.260 nan 8.370 nan 0.000 0.483 72 I N 5.363 125.878 120.570 -0.092 0.000 2.396 72 I HA 0.042 4.212 4.170 -0.000 0.000 0.289 72 I C -0.048 176.024 176.117 -0.075 0.000 1.056 72 I CA -0.645 60.557 61.300 -0.164 0.000 1.365 72 I CB 0.250 38.197 38.000 -0.089 0.000 1.407 72 I HN 0.312 nan 8.210 nan 0.000 0.509 73 Y N 3.957 124.297 120.300 0.067 0.000 2.621 73 Y HA 0.692 5.241 4.550 -0.000 0.000 0.334 73 Y C 0.035 176.016 175.900 0.134 0.000 1.074 73 Y CA -2.057 56.087 58.100 0.074 0.000 1.149 73 Y CB 0.640 39.132 38.460 0.053 0.000 1.302 73 Y HN 0.447 nan 8.280 nan 0.000 0.501 74 S N 1.552 117.503 115.700 0.418 0.000 2.451 74 S HA 0.736 5.206 4.470 -0.000 0.000 0.301 74 S C -1.284 173.547 174.600 0.385 0.000 1.116 74 S CA -0.372 58.012 58.200 0.306 0.000 1.093 74 S CB 0.104 63.389 63.200 0.142 0.000 1.017 74 S HN 1.028 nan 8.310 nan 0.000 0.482 75 Y N 0.648 121.060 120.300 0.187 0.000 2.638 75 Y HA 0.812 5.362 4.550 -0.000 0.000 0.335 75 Y C -0.889 175.068 175.900 0.097 0.000 1.155 75 Y CA -0.574 57.601 58.100 0.125 0.000 1.046 75 Y CB 1.036 39.592 38.460 0.161 0.000 1.303 75 Y HN 0.971 nan 8.280 nan 0.000 0.460 76 S N 1.891 117.607 115.700 0.027 0.000 2.565 76 S HA 0.535 5.005 4.470 -0.000 0.000 0.269 76 S C -2.144 172.498 174.600 0.071 0.000 1.153 76 S CA -0.943 57.201 58.200 -0.093 0.000 0.835 76 S CB 1.509 64.672 63.200 -0.061 0.000 1.122 76 S HN 0.733 nan 8.310 nan 0.000 0.462 77 L N 2.204 123.452 121.223 0.041 0.000 2.399 77 L HA 0.447 4.787 4.340 -0.000 0.000 0.257 77 L C 0.521 177.440 176.870 0.081 0.000 1.236 77 L CA 0.340 55.233 54.840 0.090 0.000 1.144 77 L CB -0.603 41.497 42.059 0.067 0.000 1.379 77 L HN 0.757 nan 8.230 nan 0.000 0.414 78 K N 2.985 123.445 120.400 0.100 0.000 2.278 78 K HA 0.067 4.387 4.320 -0.000 0.000 0.289 78 K C 0.316 176.989 176.600 0.121 0.000 1.080 78 K CA 0.051 56.388 56.287 0.082 0.000 0.934 78 K CB 0.090 32.626 32.500 0.060 0.000 1.093 78 K HN 0.262 nan 8.250 nan 0.000 0.459 79 E N 2.937 123.199 120.200 0.103 0.000 2.257 79 E HA -0.169 4.181 4.350 -0.000 0.000 0.217 79 E C 0.065 176.802 176.600 0.228 0.000 1.248 79 E CA 0.888 57.368 56.400 0.133 0.000 0.691 79 E CB -1.457 28.306 29.700 0.106 0.000 1.185 79 E HN 1.120 nan 8.360 nan 0.000 0.377 80 G N 0.745 109.626 108.800 0.135 0.000 2.361 80 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.294 80 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.294 80 G C -0.330 174.573 174.900 0.005 0.000 1.004 80 G CA 1.041 46.180 45.100 0.065 0.000 0.870 80 G HN 0.379 nan 8.290 nan 0.000 0.510 81 Y N -1.218 119.100 120.300 0.031 0.000 2.386 81 Y HA 0.485 5.035 4.550 -0.000 0.000 0.334 81 Y C 0.802 176.734 175.900 0.053 0.000 1.002 81 Y CA -1.205 56.914 58.100 0.032 0.000 1.068 81 Y CB 1.290 39.762 38.460 0.019 0.000 1.203 81 Y HN 0.142 nan 8.280 nan 0.000 0.443 82 I N 4.671 125.336 120.570 0.158 0.000 2.664 82 I HA 0.061 4.231 4.170 -0.000 0.000 0.284 82 I C -0.263 175.954 176.117 0.167 0.000 1.154 82 I CA 0.783 62.186 61.300 0.172 0.000 1.402 82 I CB 0.094 38.156 38.000 0.102 0.000 1.395 82 I HN 0.572 nan 8.210 nan 0.000 0.545 83 T N 4.527 119.188 114.554 0.179 0.000 2.824 83 T HA 0.339 4.689 4.350 -0.000 0.000 0.282 83 T C -0.389 174.387 174.700 0.127 0.000 0.993 83 T CA -0.592 61.579 62.100 0.118 0.000 0.967 83 T CB 1.168 70.091 68.868 0.091 0.000 0.960 83 T HN 0.452 nan 8.240 nan 0.000 0.441 84 c N 3.106 121.739 118.600 0.055 0.000 2.452 84 c HA 0.728 5.298 4.570 -0.000 0.000 0.379 84 c C 1.642 175.757 174.090 0.041 0.000 1.275 84 c CA -0.346 56.001 56.329 0.030 0.000 2.056 84 c CB -0.201 42.255 42.510 -0.089 0.000 2.506 84 c HN 1.114 nan 8.230 nan 0.000 0.560 85 G N 2.398 111.243 108.800 0.075 0.000 2.563 85 G HA2 0.341 4.301 3.960 -0.000 0.000 0.283 85 G HA3 0.341 4.301 3.960 -0.000 0.000 0.283 85 G C -0.292 174.629 174.900 0.035 0.000 1.309 85 G CA -0.347 44.787 45.100 0.056 0.000 1.022 85 G HN 0.734 nan 8.290 nan 0.000 0.501 89 T N -0.883 113.682 114.554 0.019 0.000 2.899 89 T HA 0.300 4.650 4.350 -0.000 0.000 0.284 89 T C 1.257 175.954 174.700 -0.005 0.000 1.004 89 T CA 0.441 62.545 62.100 0.006 0.000 1.043 89 T CB 1.657 70.529 68.868 0.007 0.000 1.013 89 T HN 0.572 nan 8.240 nan 0.000 0.518 90 N N -0.032 118.659 118.700 -0.015 0.000 2.094 90 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 90 N C 1.675 177.164 175.510 -0.035 0.000 1.023 90 N CA 1.578 54.612 53.050 -0.026 0.000 0.857 90 N CB -0.294 38.176 38.487 -0.028 0.000 1.013 90 N HN 0.707 nan 8.380 nan 0.000 0.426 91 c N 0.798 119.379 118.600 -0.031 0.000 2.432 91 c HA -0.028 4.542 4.570 -0.000 0.000 0.277 91 c C 2.571 176.646 174.090 -0.024 0.000 1.249 91 c CA 0.478 56.782 56.329 -0.042 0.000 1.725 91 c CB -1.046 41.440 42.510 -0.040 0.000 2.028 91 c HN 0.546 nan 8.230 nan 0.000 0.477 92 E N 0.511 120.720 120.200 0.016 0.000 2.051 92 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 92 E C 2.083 178.677 176.600 -0.009 0.000 0.991 92 E CA 1.394 57.843 56.400 0.082 0.000 0.799 92 E CB -0.127 29.638 29.700 0.109 0.000 0.748 92 E HN 0.652 nan 8.360 nan 0.000 0.449 93 E N 0.041 120.218 120.200 -0.038 0.000 2.106 93 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 93 E C 2.196 178.725 176.600 -0.118 0.000 0.984 93 E CA 0.681 57.031 56.400 -0.084 0.000 0.806 93 E CB 0.100 29.770 29.700 -0.050 0.000 0.750 93 E HN 0.115 nan 8.360 nan 0.000 0.458 94 Q N 0.402 120.146 119.800 -0.094 0.000 2.049 94 Q HA -0.059 4.281 4.340 -0.000 0.000 0.198 94 Q C 2.250 178.179 176.000 -0.119 0.000 0.971 94 Q CA 1.009 56.753 55.803 -0.099 0.000 0.833 94 Q CB -0.202 28.486 28.738 -0.083 0.000 0.896 94 Q HN 0.339 nan 8.270 nan 0.000 0.434 95 I N -0.150 120.348 120.570 -0.121 0.000 2.179 95 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 95 I C 2.656 178.663 176.117 -0.182 0.000 1.088 95 I CA 1.028 62.266 61.300 -0.104 0.000 1.357 95 I CB -0.378 37.603 38.000 -0.031 0.000 1.051 95 I HN 0.250 nan 8.210 nan 0.000 0.409 96 c N 0.903 119.213 118.600 -0.484 0.000 2.413 96 c HA -0.178 4.392 4.570 -0.000 0.000 0.276 96 c C 2.862 176.687 174.090 -0.441 0.000 1.248 96 c CA 1.198 56.971 56.329 -0.927 0.000 1.742 96 c CB -0.975 40.901 42.510 -1.056 0.000 2.017 96 c HN 0.449 nan 8.230 nan 0.000 0.481 97 E N -0.141 119.897 120.200 -0.270 0.000 2.077 97 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 97 E C 2.286 178.795 176.600 -0.152 0.000 0.989 97 E CA 1.546 57.841 56.400 -0.175 0.000 0.800 97 E CB -0.708 28.916 29.700 -0.126 0.000 0.746 97 E HN 0.763 nan 8.360 nan 0.000 0.452 98 c N 1.192 119.716 118.600 -0.127 0.000 2.413 98 c HA -0.151 4.419 4.570 -0.000 0.000 0.276 98 c C 2.277 176.285 174.090 -0.137 0.000 1.236 98 c CA 0.769 57.034 56.329 -0.106 0.000 1.735 98 c CB -0.809 41.685 42.510 -0.026 0.000 2.031 98 c HN 0.409 nan 8.230 nan 0.000 0.474 99 D N 0.025 120.296 120.400 -0.215 0.000 2.084 99 D HA -0.107 4.533 4.640 -0.000 0.000 0.196 99 D C 2.324 178.486 176.300 -0.230 0.000 0.985 99 D CA 0.885 54.623 54.000 -0.437 0.000 0.826 99 D CB -0.550 40.056 40.800 -0.322 0.000 0.978 99 D HN 0.418 nan 8.370 nan 0.000 0.456 100 R N 0.682 121.068 120.500 -0.190 0.000 2.097 100 R HA -0.157 4.183 4.340 -0.000 0.000 0.236 100 R C 2.202 178.439 176.300 -0.105 0.000 1.135 100 R CA 1.527 57.553 56.100 -0.124 0.000 0.934 100 R CB -0.479 29.750 30.300 -0.119 0.000 0.846 100 R HN 0.069 nan 8.270 nan 0.000 0.431 101 V N 0.868 120.708 119.914 -0.123 0.000 2.332 101 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 101 V C 2.523 178.501 176.094 -0.193 0.000 1.055 101 V CA 1.952 64.176 62.300 -0.126 0.000 1.038 101 V CB -0.922 30.832 31.823 -0.116 0.000 0.651 101 V HN 0.539 nan 8.190 nan 0.000 0.450 102 A N 0.090 122.762 122.820 -0.247 0.000 1.902 102 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 102 A C 2.434 179.660 177.584 -0.597 0.000 1.181 102 A CA 2.021 53.782 52.037 -0.460 0.000 0.623 102 A CB -0.769 17.941 19.000 -0.483 0.000 0.818 102 A HN 0.576 nan 8.150 nan 0.000 0.443 103 A N -0.058 122.657 122.820 -0.175 0.000 1.933 103 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 103 A C 1.906 179.448 177.584 -0.070 0.000 1.175 103 A CA 1.574 53.602 52.037 -0.014 0.000 0.628 103 A CB -0.482 18.566 19.000 0.079 0.000 0.814 103 A HN 0.646 nan 8.150 nan 0.000 0.444 104 E N -1.109 119.028 120.200 -0.106 0.000 2.152 104 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 104 E C 2.008 178.553 176.600 -0.092 0.000 0.983 104 E CA 0.832 57.185 56.400 -0.079 0.000 0.818 104 E CB -0.400 29.261 29.700 -0.064 0.000 0.758 104 E HN 0.678 nan 8.360 nan 0.000 0.467 105 c N 0.622 119.109 118.600 -0.188 0.000 2.429 105 c HA -0.159 4.411 4.570 -0.000 0.000 0.277 105 c C 2.385 176.416 174.090 -0.098 0.000 1.262 105 c CA 0.564 56.777 56.329 -0.192 0.000 1.733 105 c CB -1.108 41.194 42.510 -0.346 0.000 2.010 105 c HN 0.305 nan 8.230 nan 0.000 0.483 106 F N 1.049 120.941 119.950 -0.097 0.000 2.134 106 F HA -0.031 4.496 4.527 -0.000 0.000 0.299 106 F C 2.689 178.456 175.800 -0.055 0.000 1.097 106 F CA 1.611 59.543 58.000 -0.113 0.000 1.264 106 F CB -1.051 37.727 39.000 -0.370 0.000 1.001 106 F HN 0.241 nan 8.300 nan 0.000 0.479 107 R N 0.417 120.986 120.500 0.116 0.000 2.070 107 R HA -0.129 4.211 4.340 -0.000 0.000 0.233 107 R C 2.359 178.685 176.300 0.043 0.000 1.137 107 R CA 1.436 57.564 56.100 0.046 0.000 0.945 107 R CB -0.230 30.067 30.300 -0.005 0.000 0.845 107 R HN 0.209 nan 8.270 nan 0.000 0.430 108 R N -0.105 120.414 120.500 0.032 0.000 2.152 108 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 108 R C 0.998 177.333 176.300 0.059 0.000 1.117 108 R CA 1.472 57.590 56.100 0.032 0.000 0.981 108 R CB -0.200 30.109 30.300 0.015 0.000 0.870 108 R HN 0.294 nan 8.270 nan 0.000 0.451 109 N N -0.136 118.621 118.700 0.095 0.000 2.235 109 N HA 0.018 4.758 4.740 -0.000 0.000 0.209 109 N C 0.665 176.272 175.510 0.162 0.000 1.122 109 N CA -0.132 52.996 53.050 0.129 0.000 0.845 109 N CB 0.372 38.953 38.487 0.157 0.000 1.004 109 N HN -0.037 nan 8.380 nan 0.000 0.499 110 L N 1.592 122.889 121.223 0.122 0.000 2.081 110 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 110 L C 1.547 178.490 176.870 0.122 0.000 1.080 110 L CA 1.734 56.633 54.840 0.098 0.000 0.754 110 L CB -0.785 41.288 42.059 0.022 0.000 0.893 110 L HN 0.393 nan 8.230 nan 0.000 0.433 111 D N -1.914 118.544 120.400 0.097 0.000 2.218 111 D HA -0.168 4.472 4.640 -0.000 0.000 0.204 111 D C 1.532 177.905 176.300 0.121 0.000 0.976 111 D CA 1.583 55.637 54.000 0.090 0.000 0.853 111 D CB -0.496 40.343 40.800 0.065 0.000 0.939 111 D HN 0.483 nan 8.370 nan 0.000 0.481 112 T N -3.334 111.312 114.554 0.153 0.000 3.145 112 T HA 0.045 4.395 4.350 -0.000 0.000 0.255 112 T C 0.355 175.197 174.700 0.237 0.000 1.039 112 T CA -0.836 61.364 62.100 0.167 0.000 0.928 112 T CB -0.851 68.106 68.868 0.149 0.000 1.029 112 T HN 0.058 nan 8.240 nan 0.000 0.554 113 Y N 3.182 123.562 120.300 0.134 0.000 2.620 113 Y HA 0.347 4.897 4.550 -0.000 0.000 0.330 113 Y C 0.098 176.119 175.900 0.201 0.000 1.186 113 Y CA -0.526 57.681 58.100 0.178 0.000 1.467 113 Y CB 0.312 38.815 38.460 0.071 0.000 1.262 113 Y HN 0.180 nan 8.280 nan 0.000 0.550 114 N N 5.228 123.858 118.700 -0.115 0.000 2.442 114 N HA 0.145 4.885 4.740 -0.000 0.000 0.274 114 N C -0.213 175.106 175.510 -0.319 0.000 1.002 114 N CA -0.328 52.604 53.050 -0.197 0.000 0.910 114 N CB 0.632 38.900 38.487 -0.365 0.000 1.244 114 N HN 0.912 nan 8.380 nan 0.000 0.492 115 N N 1.452 120.066 118.700 -0.144 0.000 2.443 115 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 115 N C 1.381 176.826 175.510 -0.107 0.000 1.037 115 N CA 0.666 53.689 53.050 -0.045 0.000 0.896 115 N CB 0.230 38.761 38.487 0.074 0.000 0.959 115 N HN 0.601 nan 8.380 nan 0.000 0.442 116 G N -0.565 108.096 108.800 -0.231 0.000 2.650 116 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.214 116 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.214 116 G C 0.703 175.508 174.900 -0.158 0.000 1.136 116 G CA 0.275 45.245 45.100 -0.216 0.000 0.789 116 G HN 0.299 nan 8.290 nan 0.000 0.536 117 Y N -0.396 119.756 120.300 -0.247 0.000 2.510 117 Y HA 0.402 4.952 4.550 -0.000 0.000 0.273 117 Y C 1.630 177.289 175.900 -0.401 0.000 1.119 117 Y CA -1.286 56.535 58.100 -0.464 0.000 1.286 117 Y CB -0.156 37.651 38.460 -1.089 0.000 1.061 117 Y HN 0.057 nan 8.280 nan 0.000 0.542 118 M N -0.262 119.295 119.600 -0.072 0.000 2.249 118 M HA 0.022 4.502 4.480 -0.000 0.000 0.340 118 M C -0.401 176.133 176.300 0.389 0.000 1.166 118 M CA 0.448 55.877 55.300 0.216 0.000 1.115 118 M CB -0.011 32.748 32.600 0.265 0.000 1.606 118 M HN 0.298 nan 8.290 nan 0.000 0.448 119 F N 2.734 122.779 119.950 0.158 0.000 3.074 119 F HA -0.287 4.239 4.527 -0.000 0.000 0.287 119 F C -0.808 175.037 175.800 0.075 0.000 0.932 119 F CA 0.825 58.869 58.000 0.072 0.000 0.995 119 F CB -2.429 36.542 39.000 -0.048 0.000 0.966 119 F HN 0.548 nan 8.300 nan 0.000 0.721 120 Y N 1.371 121.718 120.300 0.078 0.000 2.393 120 Y HA 0.444 4.994 4.550 -0.000 0.000 0.338 120 Y C 0.986 176.888 175.900 0.003 0.000 1.029 120 Y CA -0.917 57.203 58.100 0.033 0.000 1.239 120 Y CB 0.393 38.843 38.460 -0.017 0.000 1.170 120 Y HN 0.139 nan 8.280 nan 0.000 0.515 121 R N 5.235 125.541 120.500 -0.323 0.000 2.421 121 R HA -0.012 4.328 4.340 -0.000 0.000 0.305 121 R C 0.014 176.234 176.300 -0.133 0.000 1.039 121 R CA 0.114 56.088 56.100 -0.210 0.000 1.003 121 R CB -0.144 30.014 30.300 -0.237 0.000 0.959 121 R HN 0.754 nan 8.270 nan 0.000 0.427 125 K N 0.921 121.272 120.400 -0.080 0.000 2.458 125 K HA 0.378 4.698 4.320 -0.000 0.000 0.194 125 K C -0.264 176.410 176.600 0.123 0.000 1.024 125 K CA 0.457 56.720 56.287 -0.040 0.000 1.108 125 K CB -0.086 32.258 32.500 -0.260 0.000 0.846 125 K HN 0.438 nan 8.250 nan 0.000 0.518 126 c N 1.666 120.324 118.600 0.097 0.000 2.438 126 c HA 0.187 4.757 4.570 -0.000 0.000 0.366 126 c C 0.225 174.339 174.090 0.039 0.000 1.390 126 c CA -0.747 55.633 56.329 0.086 0.000 1.725 126 c CB -1.073 41.461 42.510 0.040 0.000 2.664 126 c HN 0.194 nan 8.230 nan 0.000 0.578 127 T N 3.725 118.304 114.554 0.041 0.000 3.005 127 T HA 0.361 4.711 4.350 -0.000 0.000 0.323 127 T C -0.036 174.682 174.700 0.030 0.000 1.131 127 T CA 0.215 62.332 62.100 0.028 0.000 0.977 127 T CB -0.168 68.713 68.868 0.020 0.000 1.055 127 T HN 0.790 nan 8.240 nan 0.000 0.562 128 E N 0.514 120.733 120.200 0.032 0.000 2.396 128 E HA 0.178 4.528 4.350 -0.000 0.000 0.280 128 E C -1.305 175.316 176.600 0.035 0.000 1.065 128 E CA -1.169 55.248 56.400 0.029 0.000 0.831 128 E CB 0.362 30.076 29.700 0.025 0.000 1.272 128 E HN 0.234 nan 8.360 nan 0.000 0.443 129 T N 1.564 116.136 114.554 0.029 0.000 2.738 129 T HA 0.094 4.444 4.350 -0.000 0.000 0.277 129 T C 0.348 175.075 174.700 0.044 0.000 0.981 129 T CA 0.065 62.185 62.100 0.034 0.000 1.211 129 T CB -0.285 68.597 68.868 0.023 0.000 0.932 129 T HN 0.415 nan 8.240 nan 0.000 0.522 130 S N 3.628 119.374 115.700 0.078 0.000 2.558 130 S HA 0.031 4.501 4.470 -0.000 0.000 0.288 130 S C 0.721 175.367 174.600 0.076 0.000 1.318 130 S CA -0.571 57.706 58.200 0.129 0.000 1.056 130 S CB 0.517 63.837 63.200 0.200 0.000 0.853 130 S HN 0.676 nan 8.310 nan 0.000 0.505 131 E N 0.953 121.145 120.200 -0.013 0.000 2.408 131 E HA 0.076 4.426 4.350 -0.000 0.000 0.259 131 E C -0.084 176.574 176.600 0.096 0.000 1.110 131 E CA -0.093 56.238 56.400 -0.115 0.000 0.929 131 E CB 0.517 29.883 29.700 -0.558 0.000 0.971 131 E HN 0.483 nan 8.360 nan 0.000 0.438 132 E N 0.339 120.610 120.200 0.117 0.000 2.214 132 E HA 0.195 4.544 4.350 -0.000 0.000 0.274 132 E C -0.896 175.867 176.600 0.272 0.000 0.977 132 E CA -0.499 56.005 56.400 0.173 0.000 0.827 132 E CB 0.898 30.649 29.700 0.086 0.000 1.130 132 E HN 0.418 nan 8.360 nan 0.000 0.394 133 c N 0.000 118.700 118.600 0.167 0.000 2.653 133 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 133 c CA 0.000 56.361 56.329 0.053 0.000 1.963 133 c CB 0.000 42.449 42.510 -0.101 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568