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 1a2a_1_D DATA FIRST_RESID 1 DATA SEQUENCE NLLQFNKMIK XEETGKNAIP FYAFYGcYcG GGGNGKPKDG 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 0.000 175.620 175.510 0.184 0.000 1.280 1 N CA 0.000 53.117 53.050 0.112 0.000 0.885 1 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 2 L N 2.402 123.777 121.223 0.254 0.000 2.082 2 L HA -0.309 4.031 4.340 -0.000 0.000 0.223 2 L C 2.244 179.238 176.870 0.205 0.000 1.086 2 L CA 1.638 56.659 54.840 0.301 0.000 0.793 2 L CB -0.359 41.851 42.059 0.251 0.000 0.896 2 L HN 0.592 nan 8.230 nan 0.000 0.441 3 L N -0.756 120.540 121.223 0.122 0.000 2.129 3 L HA -0.298 4.042 4.340 -0.000 0.000 0.212 3 L C 2.645 179.564 176.870 0.082 0.000 1.087 3 L CA 1.712 56.599 54.840 0.077 0.000 0.757 3 L CB -0.410 41.677 42.059 0.047 0.000 0.896 3 L HN 0.469 nan 8.230 nan 0.000 0.434 4 Q N -1.280 118.570 119.800 0.084 0.000 2.062 4 Q HA -0.186 4.154 4.340 -0.000 0.000 0.196 4 Q C 2.057 178.163 176.000 0.176 0.000 0.967 4 Q CA 1.200 57.054 55.803 0.084 0.000 0.832 4 Q CB -0.109 28.549 28.738 -0.134 0.000 0.899 4 Q HN 0.314 nan 8.270 nan 0.000 0.442 5 F N 1.875 121.866 119.950 0.068 0.000 2.161 5 F HA -0.227 4.300 4.527 -0.000 0.000 0.300 5 F C 1.492 177.299 175.800 0.013 0.000 1.089 5 F CA 1.503 59.533 58.000 0.052 0.000 1.282 5 F CB -0.560 38.499 39.000 0.099 0.000 1.010 5 F HN 0.149 nan 8.300 nan 0.000 0.485 6 N N 0.118 118.821 118.700 0.005 0.000 2.069 6 N HA -0.258 4.482 4.740 -0.000 0.000 0.191 6 N C 1.959 177.424 175.510 -0.074 0.000 1.031 6 N CA 1.429 54.409 53.050 -0.116 0.000 0.852 6 N CB -0.185 38.285 38.487 -0.028 0.000 1.018 6 N HN 0.272 nan 8.380 nan 0.000 0.423 7 K N 0.970 121.381 120.400 0.020 0.000 2.026 7 K HA -0.046 4.274 4.320 -0.000 0.000 0.208 7 K C 2.165 178.790 176.600 0.042 0.000 1.048 7 K CA 1.061 57.379 56.287 0.051 0.000 0.929 7 K CB 0.011 32.589 32.500 0.131 0.000 0.713 7 K HN 0.079 nan 8.250 nan 0.000 0.439 8 M N 0.267 119.903 119.600 0.059 0.000 2.082 8 M HA -0.233 4.246 4.480 -0.000 0.000 0.258 8 M C 2.084 178.369 176.300 -0.026 0.000 1.069 8 M CA 1.726 57.052 55.300 0.044 0.000 1.102 8 M CB -0.316 32.332 32.600 0.080 0.000 1.336 8 M HN 0.201 nan 8.290 nan 0.000 0.404 9 I N -0.395 120.091 120.570 -0.140 0.000 2.286 9 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 9 I C 1.525 177.520 176.117 -0.203 0.000 1.115 9 I CA 0.721 61.867 61.300 -0.257 0.000 1.392 9 I CB -0.275 37.417 38.000 -0.514 0.000 1.065 9 I HN 0.149 nan 8.210 nan 0.000 0.418 13 E N -0.028 120.136 120.200 -0.059 0.000 2.076 13 E HA -0.045 4.305 4.350 -0.000 0.000 0.190 13 E C 2.037 178.587 176.600 -0.084 0.000 0.979 13 E CA 2.038 58.398 56.400 -0.066 0.000 0.807 13 E CB -0.050 29.619 29.700 -0.051 0.000 0.761 13 E HN 0.419 nan 8.360 nan 0.000 0.454 14 T N -4.207 110.277 114.554 -0.117 0.000 2.990 14 T HA 0.309 4.659 4.350 -0.000 0.000 0.250 14 T C 1.490 176.098 174.700 -0.154 0.000 1.041 14 T CA 0.878 62.900 62.100 -0.131 0.000 1.010 14 T CB 0.630 69.396 68.868 -0.170 0.000 1.003 14 T HN 0.214 nan 8.240 nan 0.000 0.499 15 G N 2.126 110.839 108.800 -0.144 0.000 2.179 15 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 15 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 15 G C -0.112 174.668 174.900 -0.200 0.000 0.977 15 G CA 0.429 45.441 45.100 -0.145 0.000 0.641 15 G HN 0.990 nan 8.290 nan 0.000 0.533 16 K N -0.102 120.147 120.400 -0.250 0.000 2.378 16 K HA 0.639 4.959 4.320 -0.000 0.000 0.252 16 K C -0.350 176.161 176.600 -0.149 0.000 0.931 16 K CA -1.089 54.969 56.287 -0.382 0.000 0.794 16 K CB 1.259 33.230 32.500 -0.882 0.000 1.181 16 K HN 0.063 nan 8.250 nan 0.000 0.425 17 N N 1.167 119.870 118.700 0.004 0.000 2.441 17 N HA 0.062 4.802 4.740 -0.000 0.000 0.251 17 N C 0.947 176.595 175.510 0.230 0.000 1.242 17 N CA 0.275 53.396 53.050 0.118 0.000 0.898 17 N CB 0.751 39.326 38.487 0.146 0.000 1.100 17 N HN 0.801 nan 8.380 nan 0.000 0.443 18 A N 1.838 124.709 122.820 0.084 0.000 1.837 18 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 18 A C 0.623 178.245 177.584 0.064 0.000 1.210 18 A CA 1.086 53.159 52.037 0.060 0.000 0.632 18 A CB -0.904 18.043 19.000 -0.090 0.000 0.843 18 A HN 0.641 nan 8.150 nan 0.000 0.448 19 I N 1.289 121.855 120.570 -0.007 0.000 2.517 19 I HA 0.126 4.296 4.170 -0.000 0.000 0.285 19 I C -1.353 174.746 176.117 -0.030 0.000 1.106 19 I CA -1.071 60.185 61.300 -0.073 0.000 1.402 19 I CB 1.016 38.973 38.000 -0.073 0.000 1.399 19 I HN 0.248 nan 8.210 nan 0.000 0.535 20 P HA 0.091 nan 4.420 nan 0.000 0.252 20 P C 1.664 178.787 177.300 -0.295 0.000 1.211 20 P CA 0.418 63.390 63.100 -0.212 0.000 0.824 20 P CB 0.192 31.851 31.700 -0.069 0.000 1.077 21 F N -0.200 119.658 119.950 -0.154 0.000 2.111 21 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 21 F C 1.703 177.118 175.800 -0.641 0.000 1.088 21 F CA 1.817 59.614 58.000 -0.339 0.000 1.243 21 F CB -1.390 37.323 39.000 -0.478 0.000 0.996 21 F HN -0.048 nan 8.300 nan 0.000 0.483 22 Y N -2.539 117.729 120.300 -0.053 0.000 2.471 22 Y HA 0.484 5.034 4.550 -0.000 0.000 0.249 22 Y C 1.792 177.622 175.900 -0.116 0.000 1.116 22 Y CA 0.130 58.099 58.100 -0.218 0.000 1.240 22 Y CB -0.360 37.747 38.460 -0.589 0.000 1.251 22 Y HN -0.053 nan 8.280 nan 0.000 0.527 23 A N -0.439 122.337 122.820 -0.073 0.000 2.021 23 A HA 0.100 4.420 4.320 -0.000 0.000 0.216 23 A C 0.105 177.551 177.584 -0.230 0.000 1.163 23 A CA 1.088 52.989 52.037 -0.226 0.000 0.676 23 A CB -0.174 18.562 19.000 -0.440 0.000 0.818 23 A HN 0.211 nan 8.150 nan 0.000 0.453 24 F N -1.080 118.878 119.950 0.013 0.000 2.622 24 F HA 0.471 4.998 4.527 0.000 0.000 0.338 24 F C -0.908 174.831 175.800 -0.102 0.000 1.334 24 F CA -1.543 56.452 58.000 -0.008 0.000 1.179 24 F CB 0.320 39.346 39.000 0.044 0.000 1.471 24 F HN 0.182 nan 8.300 nan 0.000 0.576 25 Y N 0.012 120.351 120.300 0.065 0.000 2.470 25 Y HA 0.614 5.164 4.550 -0.000 0.000 0.341 25 Y C 0.460 176.370 175.900 0.016 0.000 1.021 25 Y CA -0.197 57.883 58.100 -0.034 0.000 1.025 25 Y CB 1.763 40.157 38.460 -0.111 0.000 1.266 25 Y HN 0.619 nan 8.280 nan 0.000 0.448 26 G N 2.201 110.850 108.800 -0.252 0.000 2.575 26 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.267 26 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.267 26 G C 0.600 175.405 174.900 -0.157 0.000 1.264 26 G CA 0.132 45.070 45.100 -0.269 0.000 0.935 26 G HN 0.994 nan 8.290 nan 0.000 0.568 27 c N -1.343 117.132 118.600 -0.208 0.000 2.935 27 c HA 0.433 5.003 4.570 -0.000 0.000 0.308 27 c C 2.100 176.033 174.090 -0.262 0.000 1.263 27 c CA 1.179 57.343 56.329 -0.274 0.000 1.738 27 c CB -0.913 41.285 42.510 -0.521 0.000 2.237 27 c HN 0.518 nan 8.230 nan 0.000 0.600 28 Y N -0.743 119.655 120.300 0.163 0.000 2.559 28 Y HA 0.200 4.750 4.550 -0.000 0.000 0.279 28 Y C 1.761 177.808 175.900 0.245 0.000 1.117 28 Y CA -0.225 58.007 58.100 0.220 0.000 1.263 28 Y CB -0.675 37.953 38.460 0.280 0.000 1.230 28 Y HN 0.040 nan 8.280 nan 0.000 0.528 29 c N 2.712 121.564 118.600 0.420 0.000 2.758 29 c HA 0.476 5.046 4.570 -0.000 0.000 0.384 29 c C 1.298 175.568 174.090 0.300 0.000 1.197 29 c CA 0.888 57.435 56.329 0.364 0.000 1.337 29 c CB -2.178 40.549 42.510 0.363 0.000 1.996 29 c HN 0.806 nan 8.230 nan 0.000 0.579 30 G N 1.822 110.788 108.800 0.277 0.000 2.480 30 G HA2 0.238 4.198 3.960 -0.000 0.000 0.109 30 G HA3 0.238 4.198 3.960 -0.000 0.000 0.109 30 G C 0.744 175.788 174.900 0.239 0.000 1.172 30 G CA 0.063 45.312 45.100 0.249 0.000 1.091 30 G HN 0.679 nan 8.290 nan 0.000 0.464 31 G N 0.683 109.632 108.800 0.248 0.000 2.615 31 G HA2 0.414 4.374 3.960 -0.000 0.000 0.213 31 G HA3 0.414 4.374 3.960 -0.000 0.000 0.213 31 G C 1.537 176.554 174.900 0.196 0.000 1.135 31 G CA 1.881 47.104 45.100 0.205 0.000 0.772 31 G HN 2.442 nan 8.290 nan 0.000 0.542 32 G N -0.753 108.185 108.800 0.230 0.000 2.353 32 G HA2 0.096 4.056 3.960 -0.000 0.000 0.294 32 G HA3 0.096 4.056 3.960 -0.000 0.000 0.294 32 G C 0.939 175.981 174.900 0.237 0.000 1.077 32 G CA 0.368 45.622 45.100 0.258 0.000 1.098 32 G HN 0.898 nan 8.290 nan 0.000 0.511 33 G N 0.711 109.630 108.800 0.198 0.000 2.751 33 G HA2 0.546 4.506 3.960 -0.000 0.000 0.142 33 G HA3 0.546 4.506 3.960 -0.000 0.000 0.142 33 G C 0.473 175.456 174.900 0.138 0.000 1.783 33 G CA 0.953 46.120 45.100 0.111 0.000 1.018 33 G HN 1.789 nan 8.290 nan 0.000 0.474 34 N N -3.103 115.575 118.700 -0.037 0.000 3.465 34 N HA 0.476 5.215 4.740 -0.000 0.000 0.244 34 N C 0.012 175.417 175.510 -0.175 0.000 1.454 34 N CA 0.611 53.685 53.050 0.041 0.000 0.865 34 N CB 0.542 39.123 38.487 0.156 0.000 1.439 34 N HN 1.882 nan 8.380 nan 0.000 0.480 35 G N 0.251 109.034 108.800 -0.029 0.000 2.390 35 G HA2 0.031 3.991 3.960 -0.000 0.000 0.202 35 G HA3 0.031 3.991 3.960 -0.000 0.000 0.202 35 G C -1.655 173.224 174.900 -0.034 0.000 1.210 35 G CA -0.010 45.049 45.100 -0.069 0.000 1.271 35 G HN 0.855 nan 8.290 nan 0.000 0.543 36 K N 1.795 122.130 120.400 -0.109 0.000 2.376 36 K HA 0.659 4.979 4.320 -0.000 0.000 0.257 36 K C -2.742 173.823 176.600 -0.059 0.000 0.939 36 K CA -1.951 54.303 56.287 -0.055 0.000 0.809 36 K CB 2.164 34.626 32.500 -0.062 0.000 1.121 36 K HN 0.230 nan 8.250 nan 0.000 0.425 37 P HA -0.017 nan 4.420 nan 0.000 0.256 37 P C -0.255 177.047 177.300 0.004 0.000 1.189 37 P CA -0.081 63.130 63.100 0.184 0.000 0.808 37 P CB 0.656 32.455 31.700 0.165 0.000 0.793 38 K N 2.560 122.867 120.400 -0.154 0.000 2.293 38 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 38 K C 0.690 177.352 176.600 0.103 0.000 1.045 38 K CA 1.575 57.669 56.287 -0.321 0.000 0.933 38 K CB -0.329 31.567 32.500 -1.007 0.000 0.736 38 K HN 0.696 nan 8.250 nan 0.000 0.463 39 D N -5.727 114.791 120.400 0.196 0.000 3.235 39 D HA 0.083 4.723 4.640 -0.000 0.000 0.360 39 D C 1.183 177.611 176.300 0.213 0.000 1.465 39 D CA 0.060 54.205 54.000 0.241 0.000 0.874 39 D CB -0.474 40.528 40.800 0.336 0.000 1.465 39 D HN -0.121 nan 8.370 nan 0.000 0.533 40 G N -0.452 108.462 108.800 0.189 0.000 2.421 40 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 40 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 40 G C 1.228 176.263 174.900 0.226 0.000 1.171 40 G CA 2.005 47.209 45.100 0.172 0.000 0.775 40 G HN 0.520 nan 8.290 nan 0.000 0.543 41 T N 0.634 115.348 114.554 0.267 0.000 2.652 41 T HA -0.131 4.218 4.350 -0.000 0.000 0.267 41 T C 2.061 177.000 174.700 0.398 0.000 1.039 41 T CA 1.601 63.904 62.100 0.338 0.000 1.153 41 T CB -0.368 68.589 68.868 0.148 0.000 0.863 41 T HN 0.217 nan 8.240 nan 0.000 0.428 42 D N 0.553 121.195 120.400 0.404 0.000 2.182 42 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 42 D C 2.372 178.925 176.300 0.421 0.000 0.986 42 D CA 0.832 55.100 54.000 0.447 0.000 0.847 42 D CB -0.084 40.936 40.800 0.367 0.000 0.942 42 D HN 0.211 nan 8.370 nan 0.000 0.467 43 R N -0.338 120.349 120.500 0.311 0.000 2.073 43 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 43 R C 2.569 179.014 176.300 0.242 0.000 1.134 43 R CA 1.241 57.495 56.100 0.257 0.000 0.952 43 R CB -0.837 29.571 30.300 0.180 0.000 0.850 43 R HN 0.318 nan 8.270 nan 0.000 0.433 44 c N 0.030 118.749 118.600 0.199 0.000 2.375 44 c HA -0.241 4.329 4.570 -0.000 0.000 0.274 44 c C 3.023 177.168 174.090 0.092 0.000 1.190 44 c CA 0.530 56.890 56.329 0.052 0.000 1.775 44 c CB -1.180 41.276 42.510 -0.091 0.000 2.067 44 c HN 0.611 nan 8.230 nan 0.000 0.463 45 c N -0.108 118.676 118.600 0.306 0.000 2.436 45 c HA -0.119 4.451 4.570 -0.000 0.000 0.277 45 c C 2.434 176.640 174.090 0.193 0.000 1.241 45 c CA 1.218 57.752 56.329 0.341 0.000 1.721 45 c CB -1.663 41.140 42.510 0.487 0.000 2.043 45 c HN 0.680 nan 8.230 nan 0.000 0.472 46 F N 2.356 122.273 119.950 -0.056 0.000 2.043 46 F HA -0.221 4.306 4.527 -0.000 0.000 0.297 46 F C 2.182 177.834 175.800 -0.247 0.000 1.118 46 F CA 2.344 60.058 58.000 -0.476 0.000 1.202 46 F CB -0.910 37.567 39.000 -0.872 0.000 0.965 46 F HN 0.101 nan 8.300 nan 0.000 0.482 47 V N 0.924 120.608 119.914 -0.383 0.000 2.287 47 V HA -0.383 3.737 4.120 -0.000 0.000 0.248 47 V C 2.661 178.552 176.094 -0.339 0.000 1.053 47 V CA 2.431 64.472 62.300 -0.432 0.000 1.027 47 V CB -1.404 30.322 31.823 -0.161 0.000 0.646 47 V HN 0.601 nan 8.190 nan 0.000 0.447 48 H N 0.437 119.321 119.070 -0.311 0.000 2.387 48 H HA -0.185 4.371 4.556 -0.000 0.000 0.299 48 H C 2.072 177.161 175.328 -0.397 0.000 1.099 48 H CA 1.992 57.817 56.048 -0.372 0.000 1.315 48 H CB 0.035 29.587 29.762 -0.349 0.000 1.380 48 H HN 0.481 nan 8.280 nan 0.000 0.513 49 D N 0.268 120.499 120.400 -0.281 0.000 2.084 49 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 49 D C 2.608 178.727 176.300 -0.301 0.000 0.990 49 D CA 1.189 55.042 54.000 -0.245 0.000 0.826 49 D CB -0.968 39.756 40.800 -0.128 0.000 0.971 49 D HN 0.357 nan 8.370 nan 0.000 0.453 50 c N 0.748 119.082 118.600 -0.444 0.000 2.398 50 c HA -0.211 4.359 4.570 -0.000 0.000 0.276 50 c C 3.061 176.996 174.090 -0.258 0.000 1.222 50 c CA 0.358 56.454 56.329 -0.389 0.000 1.746 50 c CB -1.045 41.136 42.510 -0.549 0.000 2.039 50 c HN 0.490 nan 8.230 nan 0.000 0.470 51 c N -0.307 118.119 118.600 -0.291 0.000 2.386 51 c HA -0.184 4.386 4.570 -0.000 0.000 0.279 51 c C 2.547 176.576 174.090 -0.102 0.000 1.208 51 c CA 1.205 57.403 56.329 -0.218 0.000 1.747 51 c CB -1.565 40.767 42.510 -0.296 0.000 2.046 51 c HN 0.671 nan 8.230 nan 0.000 0.453 52 Y N 1.456 121.527 120.300 -0.382 0.000 2.556 52 Y HA 0.003 4.553 4.550 -0.000 0.000 0.290 52 Y C 2.404 178.196 175.900 -0.181 0.000 1.149 52 Y CA 1.007 58.936 58.100 -0.286 0.000 1.329 52 Y CB -1.430 36.851 38.460 -0.298 0.000 0.975 52 Y HN 0.505 nan 8.280 nan 0.000 0.561 53 G N 0.123 108.906 108.800 -0.028 0.000 2.434 53 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.214 53 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.214 53 G C 1.865 176.736 174.900 -0.048 0.000 1.202 53 G CA 0.438 45.511 45.100 -0.044 0.000 0.788 53 G HN 0.149 nan 8.290 nan 0.000 0.539 54 R N 0.179 120.640 120.500 -0.065 0.000 2.113 54 R HA -0.037 4.303 4.340 -0.000 0.000 0.244 54 R C 1.547 177.812 176.300 -0.058 0.000 1.142 54 R CA 0.315 56.379 56.100 -0.060 0.000 0.953 54 R CB -1.514 28.745 30.300 -0.069 0.000 0.860 54 R HN 0.250 nan 8.270 nan 0.000 0.438 55 L N 3.686 124.867 121.223 -0.071 0.000 3.461 55 L HA -0.001 4.339 4.340 -0.000 0.000 0.246 55 L C 0.876 177.702 176.870 -0.072 0.000 1.454 55 L CA -0.067 54.721 54.840 -0.086 0.000 1.091 55 L CB -2.305 39.672 42.059 -0.136 0.000 1.512 55 L HN -0.071 nan 8.230 nan 0.000 0.444 68 T N -1.653 112.742 114.554 -0.265 0.000 2.896 68 T HA -0.210 4.140 4.350 -0.000 0.000 0.270 68 T C 1.300 175.759 174.700 -0.403 0.000 1.104 68 T CA 1.271 63.039 62.100 -0.553 0.000 1.115 68 T CB -0.077 68.093 68.868 -1.163 0.000 0.843 68 T HN 0.406 nan 8.240 nan 0.000 0.523 69 K N 0.114 120.434 120.400 -0.134 0.000 2.202 69 K HA 0.132 4.452 4.320 -0.000 0.000 0.201 69 K C 2.561 179.194 176.600 0.055 0.000 1.051 69 K CA 1.005 57.315 56.287 0.038 0.000 0.977 69 K CB 0.087 32.639 32.500 0.087 0.000 0.792 69 K HN 0.456 nan 8.250 nan 0.000 0.469 70 S N 0.250 115.961 115.700 0.019 0.000 2.505 70 S HA -0.014 4.456 4.470 -0.000 0.000 0.216 70 S C 0.206 174.816 174.600 0.018 0.000 1.018 70 S CA -0.188 58.028 58.200 0.026 0.000 0.911 70 S CB 0.205 63.417 63.200 0.021 0.000 0.818 70 S HN 0.061 nan 8.310 nan 0.000 0.497 71 D N 2.344 122.752 120.400 0.014 0.000 2.368 71 D HA 0.155 4.795 4.640 -0.000 0.000 0.268 71 D C -0.374 175.961 176.300 0.058 0.000 1.298 71 D CA 0.048 54.066 54.000 0.029 0.000 0.938 71 D CB -0.069 40.744 40.800 0.021 0.000 1.101 71 D HN 0.376 nan 8.370 nan 0.000 0.509 72 I N 5.291 125.868 120.570 0.012 0.000 2.533 72 I HA 0.023 4.193 4.170 -0.000 0.000 0.284 72 I C 0.339 176.474 176.117 0.030 0.000 1.109 72 I CA -0.098 61.168 61.300 -0.057 0.000 1.412 72 I CB 0.066 38.037 38.000 -0.049 0.000 1.396 72 I HN 0.305 nan 8.210 nan 0.000 0.543 73 Y N 3.050 123.398 120.300 0.080 0.000 2.772 73 Y HA 0.872 5.422 4.550 -0.000 0.000 0.324 73 Y C -0.301 175.682 175.900 0.139 0.000 1.169 73 Y CA -1.626 56.524 58.100 0.083 0.000 1.198 73 Y CB 0.478 38.978 38.460 0.066 0.000 1.402 73 Y HN 0.421 nan 8.280 nan 0.000 0.577 74 S N 0.327 116.304 115.700 0.461 0.000 2.521 74 S HA 0.707 5.177 4.470 -0.000 0.000 0.295 74 S C -1.717 173.151 174.600 0.446 0.000 1.098 74 S CA -0.761 57.631 58.200 0.320 0.000 0.999 74 S CB 1.294 64.578 63.200 0.139 0.000 1.034 74 S HN 0.924 nan 8.310 nan 0.000 0.483 75 Y N -0.899 119.514 120.300 0.188 0.000 2.624 75 Y HA 0.815 5.365 4.550 0.000 0.000 0.334 75 Y C -0.726 175.237 175.900 0.104 0.000 1.155 75 Y CA -1.028 57.167 58.100 0.158 0.000 1.046 75 Y CB 0.622 39.225 38.460 0.237 0.000 1.316 75 Y HN 0.807 nan 8.280 nan 0.000 0.457 76 S N 2.292 117.988 115.700 -0.007 0.000 2.745 76 S HA 0.824 5.294 4.470 -0.000 0.000 0.306 76 S C -1.850 172.780 174.600 0.049 0.000 1.137 76 S CA -0.951 57.178 58.200 -0.117 0.000 0.900 76 S CB 2.087 65.263 63.200 -0.040 0.000 1.176 76 S HN 1.076 nan 8.310 nan 0.000 0.520 77 L N 0.980 122.217 121.223 0.023 0.000 2.401 77 L HA 0.592 4.932 4.340 -0.000 0.000 0.263 77 L C -0.779 176.131 176.870 0.067 0.000 1.004 77 L CA -0.205 54.687 54.840 0.087 0.000 0.881 77 L CB 1.129 43.235 42.059 0.078 0.000 1.219 77 L HN 0.810 nan 8.230 nan 0.000 0.441 78 K N 3.157 123.617 120.400 0.100 0.000 2.270 78 K HA 0.342 4.662 4.320 -0.000 0.000 0.255 78 K C 0.043 176.734 176.600 0.151 0.000 0.936 78 K CA -0.474 55.870 56.287 0.094 0.000 0.809 78 K CB 1.432 33.980 32.500 0.079 0.000 1.131 78 K HN 0.526 nan 8.250 nan 0.000 0.427 79 E N 1.522 121.794 120.200 0.120 0.000 2.494 79 E HA -0.278 4.072 4.350 -0.000 0.000 0.249 79 E C 0.416 177.046 176.600 0.050 0.000 1.184 79 E CA 0.856 57.345 56.400 0.147 0.000 0.727 79 E CB -1.322 28.544 29.700 0.277 0.000 1.281 79 E HN 1.106 nan 8.360 nan 0.000 0.405 80 G N -1.518 107.270 108.800 -0.020 0.000 2.168 80 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.263 80 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.263 80 G C -0.300 174.458 174.900 -0.236 0.000 0.977 80 G CA 0.655 45.660 45.100 -0.158 0.000 0.659 80 G HN 0.327 nan 8.290 nan 0.000 0.533 81 Y N -0.494 119.825 120.300 0.031 0.000 2.377 81 Y HA 0.681 5.231 4.550 -0.000 0.000 0.339 81 Y C 0.827 176.766 175.900 0.064 0.000 1.011 81 Y CA -1.202 56.919 58.100 0.035 0.000 1.093 81 Y CB 1.242 39.716 38.460 0.024 0.000 1.201 81 Y HN 0.107 nan 8.280 nan 0.000 0.455 82 I N 2.787 123.499 120.570 0.237 0.000 2.395 82 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 82 I C -0.111 176.119 176.117 0.189 0.000 1.023 82 I CA 0.146 61.584 61.300 0.229 0.000 1.350 82 I CB 1.030 39.142 38.000 0.186 0.000 1.409 82 I HN 0.571 nan 8.210 nan 0.000 0.507 83 T N 5.178 119.852 114.554 0.200 0.000 2.812 83 T HA 0.322 4.672 4.350 -0.000 0.000 0.282 83 T C -0.523 174.280 174.700 0.172 0.000 0.990 83 T CA -0.347 61.832 62.100 0.132 0.000 0.960 83 T CB 0.829 69.752 68.868 0.093 0.000 0.948 83 T HN 0.505 nan 8.240 nan 0.000 0.438 84 c N 2.990 121.657 118.600 0.112 0.000 2.539 84 c HA 0.813 5.383 4.570 -0.000 0.000 0.392 84 c C 1.416 175.566 174.090 0.100 0.000 1.269 84 c CA -0.349 56.057 56.329 0.127 0.000 2.250 84 c CB 0.217 42.728 42.510 0.003 0.000 2.584 84 c HN 1.059 nan 8.230 nan 0.000 0.589 85 G N 1.735 110.610 108.800 0.126 0.000 2.597 85 G HA2 0.531 4.491 3.960 -0.000 0.000 0.317 85 G HA3 0.531 4.491 3.960 -0.000 0.000 0.317 85 G C -0.677 174.260 174.900 0.062 0.000 1.230 85 G CA -0.444 44.705 45.100 0.081 0.000 0.996 85 G HN 0.659 nan 8.290 nan 0.000 0.490 89 T N -0.727 113.839 114.554 0.020 0.000 2.930 89 T HA 0.154 4.504 4.350 -0.000 0.000 0.306 89 T C 1.486 176.181 174.700 -0.008 0.000 1.045 89 T CA 0.658 62.761 62.100 0.005 0.000 1.134 89 T CB 1.241 70.112 68.868 0.005 0.000 0.961 89 T HN 0.725 nan 8.240 nan 0.000 0.545 90 N N 1.328 120.017 118.700 -0.018 0.000 2.073 90 N HA -0.242 4.498 4.740 -0.000 0.000 0.199 90 N C 1.773 177.256 175.510 -0.044 0.000 1.023 90 N CA 2.186 55.218 53.050 -0.031 0.000 0.880 90 N CB -0.625 37.844 38.487 -0.031 0.000 1.052 90 N HN 0.776 nan 8.380 nan 0.000 0.449 91 c N 0.905 119.480 118.600 -0.042 0.000 2.367 91 c HA -0.124 4.446 4.570 -0.000 0.000 0.276 91 c C 2.647 176.699 174.090 -0.064 0.000 1.195 91 c CA 1.064 57.358 56.329 -0.059 0.000 1.756 91 c CB -1.285 41.196 42.510 -0.048 0.000 2.046 91 c HN 0.585 nan 8.230 nan 0.000 0.453 92 E N 0.290 120.478 120.200 -0.020 0.000 2.058 92 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 92 E C 2.200 178.752 176.600 -0.081 0.000 0.997 92 E CA 1.538 57.949 56.400 0.019 0.000 0.801 92 E CB -0.257 29.507 29.700 0.107 0.000 0.746 92 E HN 0.719 nan 8.360 nan 0.000 0.450 93 E N 0.803 120.965 120.200 -0.063 0.000 2.085 93 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 93 E C 2.112 178.619 176.600 -0.155 0.000 0.994 93 E CA 0.909 57.250 56.400 -0.099 0.000 0.801 93 E CB -0.217 29.450 29.700 -0.054 0.000 0.743 93 E HN 0.147 nan 8.360 nan 0.000 0.453 94 Q N 1.041 120.764 119.800 -0.129 0.000 2.030 94 Q HA -0.070 4.270 4.340 -0.000 0.000 0.204 94 Q C 2.370 178.258 176.000 -0.186 0.000 0.986 94 Q CA 1.205 56.926 55.803 -0.136 0.000 0.843 94 Q CB -0.499 28.172 28.738 -0.111 0.000 0.904 94 Q HN 0.387 nan 8.270 nan 0.000 0.420 95 I N -0.558 119.882 120.570 -0.218 0.000 2.127 95 I HA -0.375 3.795 4.170 -0.000 0.000 0.241 95 I C 2.583 178.454 176.117 -0.411 0.000 1.075 95 I CA 1.213 62.355 61.300 -0.263 0.000 1.334 95 I CB -0.525 37.345 38.000 -0.217 0.000 1.040 95 I HN 0.302 nan 8.210 nan 0.000 0.405 96 c N 1.214 119.347 118.600 -0.779 0.000 2.401 96 c HA -0.188 4.382 4.570 -0.000 0.000 0.276 96 c C 2.814 176.589 174.090 -0.525 0.000 1.233 96 c CA 1.301 56.930 56.329 -1.168 0.000 1.753 96 c CB -1.043 40.868 42.510 -0.998 0.000 2.029 96 c HN 0.451 nan 8.230 nan 0.000 0.478 97 E N -0.464 119.541 120.200 -0.326 0.000 2.204 97 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 97 E C 2.229 178.714 176.600 -0.191 0.000 0.989 97 E CA 1.174 57.450 56.400 -0.206 0.000 0.824 97 E CB -0.581 29.029 29.700 -0.150 0.000 0.756 97 E HN 0.758 nan 8.360 nan 0.000 0.477 98 c N 1.197 119.682 118.600 -0.190 0.000 2.440 98 c HA -0.095 4.475 4.570 -0.000 0.000 0.278 98 c C 2.053 176.028 174.090 -0.192 0.000 1.295 98 c CA 0.563 56.798 56.329 -0.156 0.000 1.738 98 c CB -0.551 41.919 42.510 -0.067 0.000 1.987 98 c HN 0.373 nan 8.230 nan 0.000 0.492 99 D N -0.121 120.106 120.400 -0.288 0.000 2.213 99 D HA -0.052 4.588 4.640 -0.000 0.000 0.205 99 D C 2.346 178.477 176.300 -0.281 0.000 0.961 99 D CA 0.552 54.210 54.000 -0.571 0.000 0.853 99 D CB -0.486 40.105 40.800 -0.347 0.000 0.967 99 D HN 0.425 nan 8.370 nan 0.000 0.496 100 R N 0.891 121.270 120.500 -0.202 0.000 2.073 100 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 100 R C 2.035 178.276 176.300 -0.099 0.000 1.134 100 R CA 0.978 57.008 56.100 -0.115 0.000 0.952 100 R CB -0.194 30.043 30.300 -0.106 0.000 0.850 100 R HN 0.042 nan 8.270 nan 0.000 0.433 101 V N 0.909 120.746 119.914 -0.129 0.000 2.358 101 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 101 V C 2.541 178.525 176.094 -0.183 0.000 1.047 101 V CA 1.816 64.041 62.300 -0.125 0.000 1.035 101 V CB -0.868 30.884 31.823 -0.119 0.000 0.658 101 V HN 0.445 nan 8.190 nan 0.000 0.452 102 A N 0.338 123.012 122.820 -0.245 0.000 1.877 102 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 102 A C 2.472 179.722 177.584 -0.556 0.000 1.186 102 A CA 2.115 53.894 52.037 -0.431 0.000 0.620 102 A CB -0.938 17.804 19.000 -0.431 0.000 0.822 102 A HN 0.564 nan 8.150 nan 0.000 0.443 103 A N -0.409 122.323 122.820 -0.147 0.000 1.883 103 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 103 A C 1.948 179.456 177.584 -0.126 0.000 1.186 103 A CA 2.010 54.014 52.037 -0.054 0.000 0.624 103 A CB -0.614 18.444 19.000 0.096 0.000 0.822 103 A HN 0.614 nan 8.150 nan 0.000 0.444 104 E N -1.355 118.780 120.200 -0.107 0.000 2.268 104 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 104 E C 1.945 178.491 176.600 -0.091 0.000 0.995 104 E CA 0.901 57.260 56.400 -0.068 0.000 0.836 104 E CB -0.273 29.406 29.700 -0.036 0.000 0.763 104 E HN 0.678 nan 8.360 nan 0.000 0.491 105 c N -0.330 118.155 118.600 -0.192 0.000 2.476 105 c HA -0.092 4.478 4.570 -0.000 0.000 0.278 105 c C 2.183 176.225 174.090 -0.081 0.000 1.274 105 c CA 0.350 56.571 56.329 -0.180 0.000 1.713 105 c CB -1.061 41.270 42.510 -0.298 0.000 2.039 105 c HN 0.405 nan 8.230 nan 0.000 0.484 106 F N 2.017 121.930 119.950 -0.060 0.000 2.126 106 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 106 F C 2.492 178.258 175.800 -0.057 0.000 1.096 106 F CA 1.933 59.886 58.000 -0.078 0.000 1.255 106 F CB -1.258 37.512 39.000 -0.383 0.000 0.997 106 F HN 0.282 nan 8.300 nan 0.000 0.479 107 R N 0.669 121.221 120.500 0.087 0.000 2.120 107 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 107 R C 2.097 178.417 176.300 0.034 0.000 1.123 107 R CA 1.310 57.426 56.100 0.027 0.000 0.975 107 R CB -0.409 29.881 30.300 -0.018 0.000 0.866 107 R HN 0.017 nan 8.270 nan 0.000 0.446 108 R N 0.239 120.762 120.500 0.038 0.000 2.153 108 R HA 0.089 4.429 4.340 -0.000 0.000 0.218 108 R C 0.148 176.487 176.300 0.065 0.000 1.072 108 R CA 0.835 56.958 56.100 0.038 0.000 0.990 108 R CB -0.006 30.309 30.300 0.025 0.000 0.889 108 R HN 0.352 nan 8.270 nan 0.000 0.452 109 N N 0.884 119.648 118.700 0.107 0.000 2.538 109 N HA 0.089 4.829 4.740 -0.000 0.000 0.291 109 N C 0.907 176.514 175.510 0.162 0.000 1.323 109 N CA -0.005 53.127 53.050 0.136 0.000 0.934 109 N CB 0.925 39.517 38.487 0.176 0.000 1.255 109 N HN 0.140 nan 8.380 nan 0.000 0.509 110 L N 0.319 121.610 121.223 0.114 0.000 2.145 110 L HA -0.074 4.266 4.340 -0.000 0.000 0.201 110 L C 1.167 178.099 176.870 0.104 0.000 1.075 110 L CA 1.180 56.079 54.840 0.098 0.000 0.773 110 L CB -0.116 41.956 42.059 0.022 0.000 0.936 110 L HN 0.124 nan 8.230 nan 0.000 0.451 111 D N -2.033 118.408 120.400 0.069 0.000 2.403 111 D HA -0.132 4.508 4.640 -0.000 0.000 0.227 111 D C 1.054 177.396 176.300 0.070 0.000 0.995 111 D CA 0.656 54.691 54.000 0.058 0.000 0.928 111 D CB -0.307 40.515 40.800 0.036 0.000 0.887 111 D HN 0.113 nan 8.370 nan 0.000 0.529 112 T N -1.474 113.140 114.554 0.099 0.000 3.091 112 T HA 0.037 4.387 4.350 -0.000 0.000 0.277 112 T C -0.308 174.458 174.700 0.109 0.000 0.996 112 T CA -0.610 61.539 62.100 0.081 0.000 0.897 112 T CB -0.317 68.599 68.868 0.081 0.000 1.109 112 T HN 0.199 nan 8.240 nan 0.000 0.534 113 Y N 3.701 124.013 120.300 0.020 0.000 2.605 113 Y HA 0.251 4.801 4.550 0.000 0.000 0.336 113 Y C 0.339 176.281 175.900 0.071 0.000 1.111 113 Y CA -0.813 57.308 58.100 0.035 0.000 1.422 113 Y CB 0.112 38.554 38.460 -0.029 0.000 1.193 113 Y HN -0.052 nan 8.280 nan 0.000 0.526 114 N N 5.543 124.086 118.700 -0.262 0.000 2.439 114 N HA 0.000 4.740 4.740 -0.000 0.000 0.243 114 N C 0.482 175.755 175.510 -0.396 0.000 1.088 114 N CA 0.258 53.068 53.050 -0.400 0.000 0.940 114 N CB 0.214 38.130 38.487 -0.951 0.000 1.180 114 N HN 0.848 nan 8.380 nan 0.000 0.505 115 N N 1.632 120.238 118.700 -0.157 0.000 2.205 115 N HA -0.094 4.645 4.740 -0.000 0.000 0.186 115 N C 1.594 177.056 175.510 -0.080 0.000 1.015 115 N CA 1.402 54.447 53.050 -0.007 0.000 0.862 115 N CB 0.038 38.608 38.487 0.139 0.000 0.986 115 N HN 0.621 nan 8.380 nan 0.000 0.429 116 G N -1.570 107.172 108.800 -0.096 0.000 2.598 116 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.215 116 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.215 116 G C 0.626 175.549 174.900 0.038 0.000 1.131 116 G CA 0.227 45.315 45.100 -0.020 0.000 0.785 116 G HN 0.305 nan 8.290 nan 0.000 0.539 117 Y N -0.076 119.974 120.300 -0.416 0.000 2.529 117 Y HA 0.376 4.926 4.550 -0.000 0.000 0.290 117 Y C 1.584 177.008 175.900 -0.793 0.000 1.177 117 Y CA -1.182 56.523 58.100 -0.659 0.000 1.305 117 Y CB -0.246 37.531 38.460 -1.139 0.000 1.047 117 Y HN 0.088 nan 8.280 nan 0.000 0.522 118 M N -0.584 118.742 119.600 -0.458 0.000 2.238 118 M HA 0.072 4.552 4.480 -0.000 0.000 0.347 118 M C -0.090 176.026 176.300 -0.306 0.000 1.173 118 M CA 0.297 55.305 55.300 -0.486 0.000 1.147 118 M CB 0.148 32.415 32.600 -0.555 0.000 1.547 118 M HN 0.287 nan 8.290 nan 0.000 0.455 119 F N 1.508 121.467 119.950 0.014 0.000 3.048 119 F HA -0.302 4.225 4.527 -0.000 0.000 0.287 119 F C -0.205 175.535 175.800 -0.099 0.000 0.796 119 F CA 0.580 58.528 58.000 -0.087 0.000 1.111 119 F CB -3.196 35.730 39.000 -0.123 0.000 1.320 119 F HN 0.594 nan 8.300 nan 0.000 0.430 120 Y N 3.402 123.638 120.300 -0.107 0.000 2.745 120 Y HA 0.185 4.735 4.550 -0.000 0.000 0.335 120 Y C 1.204 177.025 175.900 -0.131 0.000 1.212 120 Y CA -0.373 57.628 58.100 -0.164 0.000 1.535 120 Y CB 0.239 38.505 38.460 -0.323 0.000 1.220 120 Y HN 0.021 nan 8.280 nan 0.000 0.531 121 R N 5.147 125.405 120.500 -0.403 0.000 2.537 121 R HA -0.087 4.253 4.340 -0.000 0.000 0.281 121 R C -0.103 176.080 176.300 -0.194 0.000 0.988 121 R CA 0.136 56.066 56.100 -0.283 0.000 1.077 121 R CB 0.149 30.263 30.300 -0.310 0.000 0.932 121 R HN 0.787 nan 8.270 nan 0.000 0.409 125 K N 1.487 121.769 120.400 -0.198 0.000 2.555 125 K HA 0.210 4.530 4.320 -0.000 0.000 0.193 125 K C 0.297 176.911 176.600 0.023 0.000 1.032 125 K CA 0.842 57.018 56.287 -0.184 0.000 1.004 125 K CB -0.493 31.685 32.500 -0.538 0.000 0.804 125 K HN 0.370 nan 8.250 nan 0.000 0.496 126 c N 2.022 120.648 118.600 0.043 0.000 2.271 126 c HA 0.132 4.702 4.570 -0.000 0.000 0.364 126 c C 0.306 174.387 174.090 -0.015 0.000 1.337 126 c CA -0.597 55.757 56.329 0.041 0.000 1.753 126 c CB -1.597 40.912 42.510 -0.001 0.000 2.123 126 c HN 0.259 nan 8.230 nan 0.000 0.577 127 T N 4.033 118.579 114.554 -0.013 0.000 2.992 127 T HA 0.266 4.615 4.350 -0.000 0.000 0.299 127 T C 0.111 174.803 174.700 -0.013 0.000 1.027 127 T CA 0.508 62.598 62.100 -0.017 0.000 1.001 127 T CB -0.321 68.534 68.868 -0.021 0.000 1.005 127 T HN 0.711 nan 8.240 nan 0.000 0.599 128 E N 0.872 121.064 120.200 -0.013 0.000 2.396 128 E HA 0.141 4.491 4.350 -0.000 0.000 0.280 128 E C -1.253 175.346 176.600 -0.001 0.000 1.065 128 E CA -0.967 55.427 56.400 -0.009 0.000 0.831 128 E CB 0.447 30.137 29.700 -0.016 0.000 1.272 128 E HN 0.058 nan 8.360 nan 0.000 0.443 129 T N 2.199 116.757 114.554 0.005 0.000 2.751 129 T HA 0.150 4.500 4.350 -0.000 0.000 0.279 129 T C 0.161 174.876 174.700 0.026 0.000 0.941 129 T CA 0.228 62.338 62.100 0.017 0.000 1.192 129 T CB -0.205 68.673 68.868 0.017 0.000 0.883 129 T HN 0.422 nan 8.240 nan 0.000 0.534 130 S N 3.525 119.254 115.700 0.048 0.000 2.553 130 S HA -0.032 4.438 4.470 -0.000 0.000 0.293 130 S C 0.624 175.271 174.600 0.079 0.000 1.296 130 S CA -0.421 57.833 58.200 0.091 0.000 1.046 130 S CB 0.502 63.792 63.200 0.150 0.000 0.810 130 S HN 0.797 nan 8.310 nan 0.000 0.505 131 E N 0.275 120.510 120.200 0.058 0.000 2.416 131 E HA 0.104 4.454 4.350 -0.000 0.000 0.254 131 E C -0.153 176.496 176.600 0.083 0.000 1.241 131 E CA -0.313 56.057 56.400 -0.049 0.000 0.969 131 E CB 0.467 29.928 29.700 -0.399 0.000 0.999 131 E HN 0.588 nan 8.360 nan 0.000 0.481 132 E N 0.524 120.788 120.200 0.106 0.000 2.151 132 E HA 0.224 4.574 4.350 -0.000 0.000 0.275 132 E C -1.177 175.620 176.600 0.328 0.000 0.936 132 E CA -0.595 55.915 56.400 0.183 0.000 0.777 132 E CB 0.849 30.610 29.700 0.101 0.000 1.108 132 E HN 0.517 nan 8.360 nan 0.000 0.401 133 c N 0.000 118.758 118.600 0.263 0.000 2.653 133 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 133 c CA 0.000 56.387 56.329 0.096 0.000 1.963 133 c CB 0.000 42.470 42.510 -0.066 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568