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 1dan_1_U DATA FIRST_RESID 91 DATA SEQUENCE EPLYENSPEF TPYLETNLGQ PTIQSFEQVG TKVNVTVEDE RTLVRRNNTF DATA SEQUENCE LSLRDVFGKD LIYTLYYWXX XXSGKKTAKT NTNEFLIDVD KGENYcFSVQ DATA SEQUENCE AVIPSRTVNR KSTDSPVEcM 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 91 E HA 0.000 nan 4.350 nan 0.000 0.291 91 E C 0.000 176.649 176.600 0.081 0.000 1.382 91 E CA 0.000 56.434 56.400 0.056 0.000 0.976 91 E CB 0.000 29.744 29.700 0.074 0.000 0.812 92 P HA 0.194 nan 4.420 nan 0.000 0.272 92 P C -0.958 176.459 177.300 0.194 0.000 1.223 92 P CA -0.710 62.454 63.100 0.107 0.000 0.784 92 P CB 0.410 32.158 31.700 0.080 0.000 0.923 93 L N 2.683 123.984 121.223 0.130 0.000 2.416 93 L HA 0.278 4.618 4.340 -0.000 0.000 0.272 93 L C -0.148 176.831 176.870 0.181 0.000 1.161 93 L CA 0.309 55.205 54.840 0.093 0.000 0.845 93 L CB -0.575 41.501 42.059 0.028 0.000 1.119 93 L HN 0.469 nan 8.230 nan 0.000 0.464 94 Y N 0.811 121.113 120.300 0.004 0.000 2.705 94 Y HA 0.819 5.368 4.550 -0.000 0.000 0.332 94 Y C -1.078 174.824 175.900 0.004 0.000 1.221 94 Y CA -1.445 56.657 58.100 0.004 0.000 1.059 94 Y CB 1.379 39.841 38.460 0.004 0.000 1.298 94 Y HN 0.486 nan 8.280 nan 0.000 0.459 95 E N 0.952 121.234 120.200 0.137 0.000 2.331 95 E HA 0.425 4.775 4.350 -0.000 0.000 0.275 95 E C -1.939 174.761 176.600 0.167 0.000 0.895 95 E CA -0.712 55.707 56.400 0.032 0.000 0.753 95 E CB 1.428 31.131 29.700 0.004 0.000 1.216 95 E HN 0.667 nan 8.360 nan 0.000 0.434 96 N N 1.088 119.867 118.700 0.132 0.000 2.524 96 N HA 0.325 5.064 4.740 -0.000 0.000 0.283 96 N C -0.602 174.955 175.510 0.078 0.000 1.142 96 N CA -0.248 52.883 53.050 0.136 0.000 0.984 96 N CB 1.465 40.030 38.487 0.131 0.000 1.155 96 N HN 0.575 nan 8.380 nan 0.000 0.467 97 S N 0.651 116.393 115.700 0.070 0.000 2.693 97 S HA 0.659 5.129 4.470 -0.000 0.000 0.276 97 S C -2.381 172.255 174.600 0.060 0.000 1.192 97 S CA -0.973 57.257 58.200 0.051 0.000 0.994 97 S CB 0.600 63.823 63.200 0.037 0.000 1.012 97 S HN 0.270 nan 8.310 nan 0.000 0.550 98 P HA 0.290 nan 4.420 nan 0.000 0.272 98 P C -0.444 176.923 177.300 0.110 0.000 1.230 98 P CA -0.494 62.652 63.100 0.077 0.000 0.788 98 P CB 0.256 32.003 31.700 0.080 0.000 0.949 99 E N 0.159 120.426 120.200 0.112 0.000 2.408 99 E HA 0.291 4.640 4.350 -0.000 0.000 0.259 99 E C -0.932 175.803 176.600 0.224 0.000 1.110 99 E CA 0.172 56.651 56.400 0.133 0.000 0.929 99 E CB 0.305 30.057 29.700 0.086 0.000 0.971 99 E HN 0.299 nan 8.360 nan 0.000 0.438 100 F N 0.704 120.674 119.950 0.034 0.000 2.607 100 F HA 0.225 4.752 4.527 -0.000 0.000 0.322 100 F C -1.138 174.690 175.800 0.046 0.000 1.176 100 F CA -0.439 57.585 58.000 0.040 0.000 0.977 100 F CB 1.778 40.801 39.000 0.038 0.000 1.242 100 F HN 0.150 nan 8.300 nan 0.000 0.465 101 T N 8.352 122.577 114.554 -0.548 0.000 2.874 101 T HA 0.249 4.599 4.350 -0.000 0.000 0.321 101 T C -2.046 172.233 174.700 -0.703 0.000 1.075 101 T CA -1.243 60.612 62.100 -0.408 0.000 0.966 101 T CB 1.396 70.154 68.868 -0.183 0.000 1.001 101 T HN 0.333 nan 8.240 nan 0.000 0.476 102 P HA -0.215 nan 4.420 nan 0.000 0.216 102 P C 1.156 178.381 177.300 -0.125 0.000 1.167 102 P CA 1.073 63.958 63.100 -0.358 0.000 0.914 102 P CB 0.015 31.723 31.700 0.013 0.000 0.793 103 Y N -0.101 120.111 120.300 -0.147 0.000 2.151 103 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 103 Y C 2.034 177.973 175.900 0.066 0.000 1.166 103 Y CA 1.652 59.715 58.100 -0.061 0.000 1.163 103 Y CB -0.847 37.556 38.460 -0.095 0.000 0.974 103 Y HN -0.158 nan 8.280 nan 0.000 0.511 104 L N -1.003 120.268 121.223 0.080 0.000 2.375 104 L HA -0.002 4.338 4.340 -0.000 0.000 0.215 104 L C 1.545 178.389 176.870 -0.043 0.000 1.108 104 L CA 0.904 55.762 54.840 0.029 0.000 0.830 104 L CB -0.141 41.939 42.059 0.034 0.000 0.959 104 L HN 0.174 nan 8.230 nan 0.000 0.457 105 E N -1.498 118.623 120.200 -0.130 0.000 2.514 105 E HA 0.048 4.398 4.350 -0.000 0.000 0.215 105 E C 0.608 177.258 176.600 0.083 0.000 0.946 105 E CA -0.126 56.235 56.400 -0.065 0.000 1.038 105 E CB 0.748 30.363 29.700 -0.141 0.000 1.069 105 E HN 0.053 nan 8.360 nan 0.000 0.503 106 T N 1.619 116.233 114.554 0.100 0.000 2.928 106 T HA 0.040 4.389 4.350 -0.000 0.000 0.305 106 T C 0.148 174.927 174.700 0.132 0.000 1.035 106 T CA -0.387 61.843 62.100 0.216 0.000 1.145 106 T CB 0.183 69.188 68.868 0.228 0.000 0.963 106 T HN -0.065 nan 8.240 nan 0.000 0.545 107 N N 3.851 122.624 118.700 0.122 0.000 2.492 107 N HA 0.189 4.929 4.740 -0.000 0.000 0.260 107 N C -0.318 175.223 175.510 0.051 0.000 1.215 107 N CA -0.087 53.003 53.050 0.067 0.000 0.923 107 N CB 0.360 38.885 38.487 0.063 0.000 1.092 107 N HN 0.549 nan 8.380 nan 0.000 0.448 108 L N 1.259 122.485 121.223 0.005 0.000 2.290 108 L HA 0.351 4.691 4.340 -0.000 0.000 0.284 108 L C 1.513 178.401 176.870 0.029 0.000 1.078 108 L CA -0.625 54.211 54.840 -0.007 0.000 0.815 108 L CB 0.669 42.674 42.059 -0.089 0.000 1.162 108 L HN 0.483 nan 8.230 nan 0.000 0.435 109 G N 1.959 110.790 108.800 0.052 0.000 2.606 109 G HA2 0.069 4.029 3.960 -0.000 0.000 0.252 109 G HA3 0.069 4.029 3.960 -0.000 0.000 0.252 109 G C -0.377 174.564 174.900 0.068 0.000 1.206 109 G CA -0.413 44.721 45.100 0.056 0.000 0.861 109 G HN 0.666 nan 8.290 nan 0.000 0.561 110 Q N 0.954 120.792 119.800 0.063 0.000 2.255 110 Q HA 0.123 4.463 4.340 -0.000 0.000 0.280 110 Q C -1.833 174.222 176.000 0.091 0.000 1.068 110 Q CA -1.176 54.672 55.803 0.075 0.000 0.911 110 Q CB 0.771 29.545 28.738 0.061 0.000 1.157 110 Q HN 0.298 nan 8.270 nan 0.000 0.380 111 P HA 0.136 nan 4.420 nan 0.000 0.276 111 P C -1.120 176.232 177.300 0.087 0.000 1.261 111 P CA -0.270 62.907 63.100 0.127 0.000 0.800 111 P CB 1.160 32.984 31.700 0.206 0.000 1.066 112 T N -2.137 112.450 114.554 0.055 0.000 2.886 112 T HA 0.546 4.896 4.350 -0.000 0.000 0.292 112 T C 0.083 174.801 174.700 0.030 0.000 1.012 112 T CA -0.814 61.316 62.100 0.050 0.000 0.982 112 T CB 0.412 69.307 68.868 0.045 0.000 1.018 112 T HN 0.184 nan 8.240 nan 0.000 0.451 113 I N 3.417 124.021 120.570 0.057 0.000 2.517 113 I HA 0.118 4.288 4.170 -0.000 0.000 0.285 113 I C 1.829 177.990 176.117 0.074 0.000 1.106 113 I CA -0.309 61.030 61.300 0.064 0.000 1.402 113 I CB 1.156 39.221 38.000 0.109 0.000 1.399 113 I HN 0.857 nan 8.210 nan 0.000 0.535 114 Q N 4.836 124.657 119.800 0.035 0.000 2.062 114 Q HA -0.056 4.284 4.340 -0.000 0.000 0.196 114 Q C 0.363 176.375 176.000 0.018 0.000 0.967 114 Q CA 1.126 56.940 55.803 0.018 0.000 0.832 114 Q CB 0.434 29.163 28.738 -0.016 0.000 0.899 114 Q HN 0.881 nan 8.270 nan 0.000 0.442 115 S N -1.770 113.952 115.700 0.036 0.000 2.661 115 S HA 0.615 5.085 4.470 -0.000 0.000 0.268 115 S C -1.350 173.307 174.600 0.094 0.000 1.162 115 S CA -0.825 57.348 58.200 -0.045 0.000 0.817 115 S CB 1.204 64.334 63.200 -0.116 0.000 1.141 115 S HN 0.381 nan 8.310 nan 0.000 0.477 116 F N -1.209 118.700 119.950 -0.070 0.000 2.660 116 F HA 0.785 5.312 4.527 -0.000 0.000 0.320 116 F C -1.268 174.498 175.800 -0.057 0.000 1.099 116 F CA -0.796 57.139 58.000 -0.109 0.000 1.061 116 F CB 0.689 39.589 39.000 -0.167 0.000 1.300 116 F HN 0.950 nan 8.300 nan 0.000 0.479 117 E N 2.003 122.232 120.200 0.047 0.000 2.408 117 E HA 0.512 4.862 4.350 -0.000 0.000 0.275 117 E C -1.770 174.855 176.600 0.041 0.000 0.935 117 E CA -1.298 55.110 56.400 0.012 0.000 0.775 117 E CB 2.726 32.397 29.700 -0.050 0.000 1.277 117 E HN 0.760 nan 8.360 nan 0.000 0.455 118 Q N 0.392 120.218 119.800 0.042 0.000 2.214 118 Q HA 0.467 4.807 4.340 -0.000 0.000 0.251 118 Q C -0.372 175.635 176.000 0.011 0.000 0.936 118 Q CA -0.973 54.851 55.803 0.035 0.000 0.894 118 Q CB 2.388 31.158 28.738 0.054 0.000 1.252 118 Q HN 0.511 nan 8.270 nan 0.000 0.448 119 V N -1.312 118.604 119.914 0.005 0.000 2.546 119 V HA 0.599 4.719 4.120 -0.000 0.000 0.260 119 V C 0.414 176.510 176.094 0.003 0.000 0.933 119 V CA 0.117 62.416 62.300 -0.001 0.000 0.994 119 V CB -0.045 31.772 31.823 -0.010 0.000 1.160 119 V HN 1.059 nan 8.190 nan 0.000 0.523 120 G N 2.864 111.670 108.800 0.011 0.000 2.720 120 G HA2 -0.368 3.591 3.960 -0.000 0.000 0.293 120 G HA3 -0.368 3.591 3.960 -0.000 0.000 0.293 120 G C 0.946 175.858 174.900 0.020 0.000 1.256 120 G CA 1.202 46.310 45.100 0.015 0.000 0.974 120 G HN 1.434 nan 8.290 nan 0.000 0.551 121 T N 1.633 116.196 114.554 0.014 0.000 3.069 121 T HA 0.370 4.720 4.350 -0.000 0.000 0.252 121 T C 0.812 175.508 174.700 -0.005 0.000 1.053 121 T CA 1.350 63.459 62.100 0.016 0.000 0.964 121 T CB -0.251 68.629 68.868 0.020 0.000 1.005 121 T HN 0.442 nan 8.240 nan 0.000 0.532 122 K N 0.954 121.345 120.400 -0.015 0.000 2.156 122 K HA 0.654 4.974 4.320 -0.000 0.000 0.254 122 K C -1.332 175.239 176.600 -0.048 0.000 0.950 122 K CA -0.720 55.542 56.287 -0.041 0.000 0.849 122 K CB 2.438 34.916 32.500 -0.037 0.000 1.100 122 K HN -0.064 nan 8.250 nan 0.000 0.434 123 V N 2.275 122.133 119.914 -0.093 0.000 2.588 123 V HA 0.201 4.321 4.120 -0.000 0.000 0.304 123 V C -0.802 175.208 176.094 -0.141 0.000 1.042 123 V CA -0.992 61.252 62.300 -0.094 0.000 0.877 123 V CB 1.695 33.450 31.823 -0.113 0.000 0.996 123 V HN 0.746 nan 8.190 nan 0.000 0.425 124 N N 3.419 122.064 118.700 -0.093 0.000 2.444 124 N HA 0.541 5.281 4.740 -0.000 0.000 0.262 124 N C -1.075 174.376 175.510 -0.099 0.000 0.974 124 N CA -0.293 52.702 53.050 -0.092 0.000 0.933 124 N CB 1.544 39.996 38.487 -0.057 0.000 1.137 124 N HN 0.426 nan 8.380 nan 0.000 0.498 125 V N 2.848 122.679 119.914 -0.139 0.000 2.394 125 V HA 0.417 4.536 4.120 -0.000 0.000 0.282 125 V C 0.100 176.194 176.094 -0.001 0.000 1.031 125 V CA -0.486 61.731 62.300 -0.138 0.000 0.881 125 V CB 1.437 33.022 31.823 -0.396 0.000 0.982 125 V HN 0.663 nan 8.190 nan 0.000 0.451 126 T N 4.457 119.004 114.554 -0.010 0.000 2.797 126 T HA 0.533 4.882 4.350 -0.000 0.000 0.279 126 T C -0.272 174.392 174.700 -0.059 0.000 0.991 126 T CA -0.325 61.746 62.100 -0.048 0.000 0.979 126 T CB 1.619 70.456 68.868 -0.052 0.000 0.943 126 T HN 0.348 nan 8.240 nan 0.000 0.444 127 V N 3.267 123.089 119.914 -0.153 0.000 2.481 127 V HA 0.317 4.436 4.120 -0.000 0.000 0.286 127 V C 0.623 176.604 176.094 -0.188 0.000 1.042 127 V CA -0.847 61.312 62.300 -0.234 0.000 0.928 127 V CB 1.467 32.923 31.823 -0.612 0.000 0.986 127 V HN 0.842 nan 8.190 nan 0.000 0.462 128 E N 2.515 122.647 120.200 -0.113 0.000 2.360 128 E HA 0.028 4.378 4.350 -0.000 0.000 0.269 128 E C -0.634 175.942 176.600 -0.039 0.000 1.022 128 E CA -0.515 55.852 56.400 -0.054 0.000 0.887 128 E CB 0.676 30.366 29.700 -0.016 0.000 0.990 128 E HN 0.665 nan 8.360 nan 0.000 0.426 129 D N 4.424 124.822 120.400 -0.002 0.000 2.435 129 D HA 0.009 4.649 4.640 -0.000 0.000 0.230 129 D C -0.563 175.779 176.300 0.071 0.000 1.215 129 D CA 0.074 54.105 54.000 0.052 0.000 0.947 129 D CB 0.077 40.910 40.800 0.055 0.000 1.048 129 D HN 0.395 nan 8.370 nan 0.000 0.512 130 E N 2.346 122.602 120.200 0.093 0.000 2.465 130 E HA -0.031 4.319 4.350 -0.000 0.000 0.260 130 E C 0.379 177.031 176.600 0.088 0.000 0.980 130 E CA -0.215 56.235 56.400 0.083 0.000 0.927 130 E CB 0.661 30.420 29.700 0.099 0.000 0.934 130 E HN 0.435 nan 8.360 nan 0.000 0.459 131 R N 1.627 122.160 120.500 0.055 0.000 2.531 131 R HA 0.317 4.657 4.340 -0.000 0.000 0.273 131 R C 0.029 176.360 176.300 0.052 0.000 1.070 131 R CA -0.569 55.567 56.100 0.060 0.000 1.112 131 R CB 0.826 31.137 30.300 0.018 0.000 1.049 131 R HN 0.429 nan 8.270 nan 0.000 0.508 132 T N -1.115 113.500 114.554 0.102 0.000 2.905 132 T HA 0.268 4.618 4.350 -0.000 0.000 0.283 132 T C 0.857 175.654 174.700 0.162 0.000 1.031 132 T CA -1.158 61.008 62.100 0.109 0.000 1.002 132 T CB 0.968 69.916 68.868 0.134 0.000 1.200 132 T HN 0.354 nan 8.240 nan 0.000 0.560 133 L N 0.747 122.071 121.223 0.170 0.000 2.554 133 L HA 0.226 4.566 4.340 -0.000 0.000 0.226 133 L C 0.628 177.708 176.870 0.349 0.000 1.137 133 L CA 0.510 55.523 54.840 0.289 0.000 0.863 133 L CB -0.725 41.440 42.059 0.176 0.000 0.985 133 L HN 0.534 nan 8.230 nan 0.000 0.451 134 V N 1.426 121.479 119.914 0.232 0.000 2.521 134 V HA 0.046 4.166 4.120 -0.000 0.000 0.286 134 V C 0.753 176.901 176.094 0.089 0.000 1.034 134 V CA -0.122 62.254 62.300 0.127 0.000 1.045 134 V CB 0.595 32.460 31.823 0.069 0.000 0.974 134 V HN 0.294 nan 8.190 nan 0.000 0.480 135 R N 3.988 124.470 120.500 -0.030 0.000 2.532 135 R HA 0.697 5.037 4.340 -0.000 0.000 0.295 135 R C -0.267 175.969 176.300 -0.105 0.000 0.968 135 R CA -0.780 55.215 56.100 -0.174 0.000 0.916 135 R CB 2.058 32.176 30.300 -0.302 0.000 1.124 135 R HN 0.672 nan 8.270 nan 0.000 0.463 136 R N 1.536 121.971 120.500 -0.108 0.000 2.686 136 R HA 0.186 4.526 4.340 -0.000 0.000 0.286 136 R C -0.739 175.509 176.300 -0.086 0.000 0.969 136 R CA -0.771 55.287 56.100 -0.069 0.000 0.898 136 R CB 1.118 31.394 30.300 -0.040 0.000 1.183 136 R HN 0.635 nan 8.270 nan 0.000 0.456 137 N N 2.872 121.531 118.700 -0.069 0.000 3.046 137 N HA -0.275 4.465 4.740 -0.000 0.000 0.301 137 N C -0.779 174.679 175.510 -0.087 0.000 1.069 137 N CA 1.632 54.641 53.050 -0.068 0.000 0.855 137 N CB -0.762 37.697 38.487 -0.045 0.000 0.940 137 N HN 0.839 nan 8.380 nan 0.000 0.623 138 N N -2.752 115.872 118.700 -0.128 0.000 2.863 138 N HA -0.241 4.499 4.740 -0.000 0.000 0.245 138 N C -0.400 174.980 175.510 -0.216 0.000 1.001 138 N CA 1.428 54.380 53.050 -0.164 0.000 0.901 138 N CB -0.888 37.541 38.487 -0.096 0.000 1.124 138 N HN 0.485 nan 8.380 nan 0.000 0.582 139 T N -0.885 113.539 114.554 -0.216 0.000 2.907 139 T HA 0.657 5.006 4.350 -0.000 0.000 0.292 139 T C -1.012 173.539 174.700 -0.248 0.000 1.043 139 T CA -0.639 61.354 62.100 -0.178 0.000 1.003 139 T CB 0.597 69.445 68.868 -0.033 0.000 1.084 139 T HN 0.112 nan 8.240 nan 0.000 0.483 140 F N 2.822 122.782 119.950 0.017 0.000 2.396 140 F HA 0.476 5.003 4.527 -0.000 0.000 0.343 140 F C 0.649 176.463 175.800 0.023 0.000 1.104 140 F CA -0.788 57.225 58.000 0.021 0.000 1.161 140 F CB 0.648 39.663 39.000 0.026 0.000 1.146 140 F HN 0.253 nan 8.300 nan 0.000 0.522 141 L N 2.514 123.854 121.223 0.194 0.000 2.395 141 L HA 0.328 4.668 4.340 -0.000 0.000 0.269 141 L C 0.580 177.534 176.870 0.140 0.000 1.133 141 L CA -0.598 54.316 54.840 0.124 0.000 0.812 141 L CB 1.196 43.300 42.059 0.075 0.000 1.125 141 L HN 0.757 nan 8.230 nan 0.000 0.452 142 S N 1.341 117.109 115.700 0.115 0.000 2.681 142 S HA 0.177 4.647 4.470 -0.000 0.000 0.270 142 S C 0.771 175.456 174.600 0.141 0.000 1.209 142 S CA -0.687 57.585 58.200 0.121 0.000 0.988 142 S CB 1.172 64.435 63.200 0.105 0.000 1.006 142 S HN 0.518 nan 8.310 nan 0.000 0.558 143 L N 0.592 121.920 121.223 0.175 0.000 2.083 143 L HA 0.060 4.400 4.340 -0.000 0.000 0.209 143 L C 2.707 179.743 176.870 0.277 0.000 1.083 143 L CA 1.818 56.812 54.840 0.256 0.000 0.752 143 L CB -1.055 41.146 42.059 0.237 0.000 0.899 143 L HN 0.890 nan 8.230 nan 0.000 0.433 144 R N -0.175 120.444 120.500 0.199 0.000 2.075 144 R HA -0.125 4.214 4.340 -0.000 0.000 0.232 144 R C 1.884 178.266 176.300 0.135 0.000 1.126 144 R CA 1.625 57.825 56.100 0.167 0.000 0.963 144 R CB -0.702 29.679 30.300 0.135 0.000 0.858 144 R HN 0.360 nan 8.270 nan 0.000 0.435 145 D N -0.504 119.960 120.400 0.107 0.000 2.144 145 D HA -0.121 4.518 4.640 -0.000 0.000 0.199 145 D C 1.763 178.095 176.300 0.053 0.000 0.984 145 D CA 1.498 55.541 54.000 0.071 0.000 0.834 145 D CB 0.065 40.901 40.800 0.060 0.000 0.955 145 D HN 0.145 nan 8.370 nan 0.000 0.465 146 V N -0.026 119.912 119.914 0.039 0.000 2.331 146 V HA -0.130 3.990 4.120 -0.000 0.000 0.242 146 V C 1.933 177.981 176.094 -0.077 0.000 1.034 146 V CA 1.144 63.396 62.300 -0.080 0.000 1.027 146 V CB -0.440 31.240 31.823 -0.239 0.000 0.667 146 V HN 0.045 nan 8.190 nan 0.000 0.457 147 F N 0.433 120.449 119.950 0.109 0.000 2.664 147 F HA 0.431 4.957 4.527 -0.000 0.000 0.296 147 F C 1.906 177.766 175.800 0.101 0.000 1.125 147 F CA 0.577 58.641 58.000 0.107 0.000 1.444 147 F CB -0.817 38.143 39.000 -0.067 0.000 1.114 147 F HN 0.274 nan 8.300 nan 0.000 0.576 148 G N 1.121 110.053 108.800 0.220 0.000 2.652 148 G HA2 -0.401 3.558 3.960 -0.000 0.000 0.318 148 G HA3 -0.401 3.558 3.960 -0.000 0.000 0.318 148 G C 1.301 176.269 174.900 0.115 0.000 1.295 148 G CA 0.616 45.797 45.100 0.136 0.000 0.999 148 G HN 0.168 nan 8.290 nan 0.000 0.548 149 K N 1.191 121.643 120.400 0.086 0.000 2.442 149 K HA -0.031 4.289 4.320 -0.000 0.000 0.198 149 K C 1.928 178.560 176.600 0.054 0.000 1.044 149 K CA 1.600 57.921 56.287 0.055 0.000 0.948 149 K CB -0.430 32.096 32.500 0.042 0.000 0.762 149 K HN 0.558 nan 8.250 nan 0.000 0.472 150 D N 0.264 120.727 120.400 0.105 0.000 2.317 150 D HA -0.063 4.577 4.640 -0.000 0.000 0.211 150 D C 0.166 176.441 176.300 -0.042 0.000 0.966 150 D CA 0.334 54.384 54.000 0.084 0.000 0.876 150 D CB 0.108 41.043 40.800 0.225 0.000 0.927 150 D HN -0.004 nan 8.370 nan 0.000 0.519 151 L N 1.258 122.441 121.223 -0.066 0.000 2.282 151 L HA 0.440 4.780 4.340 -0.000 0.000 0.288 151 L C -0.631 176.101 176.870 -0.230 0.000 1.033 151 L CA -0.710 53.989 54.840 -0.235 0.000 0.807 151 L CB 0.724 42.630 42.059 -0.254 0.000 1.209 151 L HN -0.012 nan 8.230 nan 0.000 0.423 152 I N 1.358 121.752 120.570 -0.294 0.000 2.892 152 I HA 0.600 4.770 4.170 -0.000 0.000 0.306 152 I C -1.578 174.342 176.117 -0.329 0.000 1.078 152 I CA -0.732 60.440 61.300 -0.214 0.000 1.032 152 I CB 2.077 40.023 38.000 -0.090 0.000 1.229 152 I HN 0.479 nan 8.210 nan 0.000 0.435 153 Y N 1.338 121.631 120.300 -0.011 0.000 2.429 153 Y HA 0.639 5.189 4.550 -0.000 0.000 0.342 153 Y C -0.037 176.022 175.900 0.265 0.000 1.004 153 Y CA -0.616 57.548 58.100 0.105 0.000 1.075 153 Y CB 2.547 41.060 38.460 0.089 0.000 1.214 153 Y HN 0.546 nan 8.280 nan 0.000 0.455 154 T N 4.385 119.181 114.554 0.403 0.000 2.797 154 T HA 0.480 4.830 4.350 -0.000 0.000 0.279 154 T C -1.356 173.330 174.700 -0.023 0.000 0.991 154 T CA -0.542 61.656 62.100 0.163 0.000 0.979 154 T CB 0.976 69.825 68.868 -0.032 0.000 0.943 154 T HN 0.369 nan 8.240 nan 0.000 0.444 155 L N 3.828 124.809 121.223 -0.402 0.000 2.317 155 L HA 0.625 4.964 4.340 -0.000 0.000 0.281 155 L C -1.742 174.902 176.870 -0.377 0.000 1.024 155 L CA -0.605 53.862 54.840 -0.622 0.000 0.810 155 L CB 0.731 41.910 42.059 -1.465 0.000 1.240 155 L HN 0.591 nan 8.230 nan 0.000 0.427 156 Y N 5.453 125.822 120.300 0.115 0.000 2.328 156 Y HA 0.572 5.122 4.550 -0.000 0.000 0.336 156 Y C -0.875 175.240 175.900 0.359 0.000 0.960 156 Y CA -0.432 57.814 58.100 0.244 0.000 1.134 156 Y CB 1.281 39.904 38.460 0.272 0.000 1.166 156 Y HN 0.557 nan 8.280 nan 0.000 0.464 157 Y N 0.800 121.273 120.300 0.288 0.000 2.524 157 Y HA 0.824 5.374 4.550 -0.000 0.000 0.347 157 Y C -1.347 174.747 175.900 0.323 0.000 1.005 157 Y CA -2.382 55.790 58.100 0.120 0.000 1.025 157 Y CB 0.969 39.520 38.460 0.151 0.000 1.275 157 Y HN 0.625 nan 8.280 nan 0.000 0.460 164 G N 2.592 111.380 108.800 -0.020 0.000 2.509 164 G HA2 0.622 4.581 3.960 -0.000 0.000 0.328 164 G HA3 0.622 4.581 3.960 -0.000 0.000 0.328 164 G C -1.148 173.749 174.900 -0.005 0.000 1.194 164 G CA -0.696 44.391 45.100 -0.022 0.000 0.967 164 G HN 0.624 nan 8.290 nan 0.000 0.488 165 K N 0.412 120.810 120.400 -0.004 0.000 2.172 165 K HA 0.357 4.676 4.320 -0.000 0.000 0.276 165 K C -0.453 176.120 176.600 -0.045 0.000 1.013 165 K CA -0.486 55.826 56.287 0.042 0.000 0.913 165 K CB 1.344 33.899 32.500 0.092 0.000 1.055 165 K HN 0.150 nan 8.250 nan 0.000 0.461 166 K N 1.051 121.307 120.400 -0.239 0.000 2.123 166 K HA 0.316 4.636 4.320 -0.000 0.000 0.259 166 K C -0.583 175.743 176.600 -0.456 0.000 0.960 166 K CA -0.381 55.617 56.287 -0.481 0.000 0.872 166 K CB 1.705 33.620 32.500 -0.975 0.000 1.079 166 K HN 0.687 nan 8.250 nan 0.000 0.440 167 T N -1.284 113.155 114.554 -0.192 0.000 2.893 167 T HA 0.885 5.235 4.350 -0.000 0.000 0.291 167 T C -0.927 173.817 174.700 0.073 0.000 1.028 167 T CA -1.013 61.035 62.100 -0.087 0.000 0.995 167 T CB 1.849 70.631 68.868 -0.145 0.000 1.051 167 T HN 0.455 nan 8.240 nan 0.000 0.470 168 A N 2.120 124.972 122.820 0.053 0.000 2.498 168 A HA 0.873 5.193 4.320 -0.000 0.000 0.298 168 A C -0.906 176.777 177.584 0.165 0.000 1.075 168 A CA -1.056 51.048 52.037 0.112 0.000 0.714 168 A CB 1.605 20.660 19.000 0.093 0.000 1.299 168 A HN 0.856 nan 8.150 nan 0.000 0.407 169 K N 0.017 120.566 120.400 0.248 0.000 2.435 169 K HA 0.781 5.101 4.320 -0.000 0.000 0.251 169 K C -1.234 175.482 176.600 0.194 0.000 0.954 169 K CA -0.583 55.867 56.287 0.272 0.000 0.820 169 K CB 2.458 35.027 32.500 0.114 0.000 1.292 169 K HN 0.691 nan 8.250 nan 0.000 0.436 170 T N -0.072 114.516 114.554 0.055 0.000 2.923 170 T HA 0.225 4.575 4.350 -0.000 0.000 0.311 170 T C -0.925 173.718 174.700 -0.096 0.000 1.183 170 T CA -0.837 61.177 62.100 -0.143 0.000 1.020 170 T CB 0.730 69.265 68.868 -0.554 0.000 1.165 170 T HN 0.790 nan 8.240 nan 0.000 0.482 171 N N 2.039 120.694 118.700 -0.075 0.000 2.321 171 N HA 0.162 4.902 4.740 -0.000 0.000 0.242 171 N C 0.424 175.913 175.510 -0.034 0.000 1.141 171 N CA -0.579 52.444 53.050 -0.044 0.000 0.864 171 N CB 0.593 39.064 38.487 -0.028 0.000 1.100 171 N HN 0.665 nan 8.380 nan 0.000 0.510 172 T N -2.291 112.222 114.554 -0.069 0.000 2.633 172 T HA 0.326 4.676 4.350 -0.000 0.000 0.262 172 T C 0.173 174.833 174.700 -0.068 0.000 0.920 172 T CA -0.531 61.535 62.100 -0.056 0.000 1.062 172 T CB 0.999 69.813 68.868 -0.091 0.000 1.390 172 T HN -0.181 nan 8.240 nan 0.000 0.549 173 N N 0.401 119.029 118.700 -0.119 0.000 2.230 173 N HA 0.307 5.047 4.740 -0.000 0.000 0.202 173 N C -0.552 174.760 175.510 -0.331 0.000 1.119 173 N CA -0.075 52.843 53.050 -0.220 0.000 0.851 173 N CB 0.369 38.769 38.487 -0.145 0.000 0.990 173 N HN 0.597 nan 8.380 nan 0.000 0.497 174 E N -0.416 119.571 120.200 -0.354 0.000 2.256 174 E HA 0.425 4.774 4.350 -0.000 0.000 0.267 174 E C -1.047 175.271 176.600 -0.469 0.000 0.892 174 E CA -0.621 55.590 56.400 -0.314 0.000 0.775 174 E CB 1.714 31.315 29.700 -0.165 0.000 1.207 174 E HN -0.082 nan 8.360 nan 0.000 0.420 175 F N 1.373 121.234 119.950 -0.149 0.000 2.546 175 F HA 0.481 5.008 4.527 -0.000 0.000 0.320 175 F C -0.623 175.060 175.800 -0.195 0.000 1.076 175 F CA -1.009 56.888 58.000 -0.171 0.000 0.928 175 F CB 1.352 40.208 39.000 -0.240 0.000 1.189 175 F HN 0.201 nan 8.300 nan 0.000 0.465 176 L N 5.408 126.647 121.223 0.026 0.000 2.415 176 L HA 0.646 4.986 4.340 -0.000 0.000 0.268 176 L C -0.870 175.949 176.870 -0.085 0.000 0.984 176 L CA -0.470 54.338 54.840 -0.053 0.000 0.853 176 L CB 0.937 42.971 42.059 -0.042 0.000 1.215 176 L HN 0.533 nan 8.230 nan 0.000 0.419 177 I N -0.379 120.084 120.570 -0.178 0.000 2.740 177 I HA 0.633 4.803 4.170 -0.000 0.000 0.303 177 I C -0.951 175.059 176.117 -0.178 0.000 1.044 177 I CA -0.744 60.421 61.300 -0.226 0.000 1.064 177 I CB 2.148 39.829 38.000 -0.532 0.000 1.249 177 I HN 0.322 nan 8.210 nan 0.000 0.433 178 D N 4.422 124.757 120.400 -0.109 0.000 2.264 178 D HA 0.431 5.071 4.640 -0.000 0.000 0.250 178 D C 0.226 176.473 176.300 -0.088 0.000 1.113 178 D CA 0.027 53.991 54.000 -0.059 0.000 0.871 178 D CB 2.442 43.243 40.800 0.001 0.000 1.167 178 D HN 0.557 nan 8.370 nan 0.000 0.447 179 V N -0.468 119.396 119.914 -0.082 0.000 3.221 179 V HA 0.622 4.742 4.120 -0.000 0.000 0.305 179 V C -0.631 175.529 176.094 0.110 0.000 1.263 179 V CA -0.838 61.411 62.300 -0.085 0.000 1.048 179 V CB 2.280 33.989 31.823 -0.190 0.000 1.203 179 V HN 0.237 nan 8.190 nan 0.000 0.476 180 D N 0.675 121.229 120.400 0.256 0.000 2.498 180 D HA 0.327 4.967 4.640 -0.000 0.000 0.247 180 D C -0.870 175.521 176.300 0.152 0.000 1.070 180 D CA -0.460 53.654 54.000 0.189 0.000 0.842 180 D CB 2.316 43.234 40.800 0.198 0.000 1.361 180 D HN 0.744 nan 8.370 nan 0.000 0.484 181 K N 0.736 121.193 120.400 0.095 0.000 2.382 181 K HA 0.276 4.596 4.320 -0.000 0.000 0.286 181 K C 0.911 177.551 176.600 0.067 0.000 1.062 181 K CA 0.635 56.967 56.287 0.074 0.000 1.000 181 K CB -0.094 32.437 32.500 0.052 0.000 0.954 181 K HN 0.653 nan 8.250 nan 0.000 0.470 182 G N 3.065 111.907 108.800 0.069 0.000 2.254 182 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.225 182 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.225 182 G C -0.357 174.566 174.900 0.037 0.000 1.003 182 G CA -0.337 44.792 45.100 0.048 0.000 0.622 182 G HN 0.606 nan 8.290 nan 0.000 0.507 183 E N 1.224 121.453 120.200 0.048 0.000 2.227 183 E HA 0.424 4.773 4.350 -0.000 0.000 0.282 183 E C -0.251 176.339 176.600 -0.017 0.000 1.015 183 E CA -0.473 55.912 56.400 -0.026 0.000 0.823 183 E CB 0.844 30.488 29.700 -0.094 0.000 1.081 183 E HN 0.474 nan 8.360 nan 0.000 0.396 184 N N 2.027 120.676 118.700 -0.084 0.000 2.434 184 N HA 0.194 4.934 4.740 -0.000 0.000 0.272 184 N C -0.979 174.396 175.510 -0.224 0.000 1.040 184 N CA -0.136 52.874 53.050 -0.067 0.000 0.956 184 N CB 0.608 39.066 38.487 -0.047 0.000 1.108 184 N HN 0.301 nan 8.380 nan 0.000 0.481 185 Y N 0.476 120.606 120.300 -0.282 0.000 2.496 185 Y HA 0.541 5.090 4.550 -0.000 0.000 0.331 185 Y C 0.078 175.352 175.900 -1.043 0.000 1.140 185 Y CA -0.691 57.069 58.100 -0.566 0.000 1.166 185 Y CB 1.231 39.376 38.460 -0.526 0.000 1.249 185 Y HN 0.363 nan 8.280 nan 0.000 0.479 186 c N 2.607 120.452 118.600 -1.257 0.000 2.507 186 c HA 0.688 5.258 4.570 -0.000 0.000 0.319 186 c C -1.067 171.889 174.090 -1.889 0.000 1.208 186 c CA -1.139 54.256 56.329 -1.557 0.000 1.619 186 c CB -0.017 41.681 42.510 -1.354 0.000 2.230 186 c HN 0.568 nan 8.230 nan 0.000 0.492 187 F N 1.101 120.576 119.950 -0.791 0.000 2.593 187 F HA 0.770 5.296 4.527 -0.000 0.000 0.320 187 F C 0.339 175.979 175.800 -0.267 0.000 1.060 187 F CA -0.684 57.000 58.000 -0.527 0.000 0.940 187 F CB 1.617 40.353 39.000 -0.439 0.000 1.268 187 F HN 0.467 nan 8.300 nan 0.000 0.475 188 S N 1.164 116.964 115.700 0.166 0.000 2.562 188 S HA 0.721 5.191 4.470 -0.000 0.000 0.274 188 S C -1.467 173.300 174.600 0.279 0.000 1.160 188 S CA -0.647 57.699 58.200 0.242 0.000 0.933 188 S CB 0.967 64.383 63.200 0.360 0.000 1.100 188 S HN 0.882 nan 8.310 nan 0.000 0.468 189 V N 2.209 122.260 119.914 0.229 0.000 3.019 189 V HA 0.848 4.968 4.120 -0.000 0.000 0.317 189 V C -0.727 175.560 176.094 0.322 0.000 1.094 189 V CA -0.634 61.822 62.300 0.261 0.000 1.000 189 V CB 1.728 33.685 31.823 0.223 0.000 1.060 189 V HN 0.952 nan 8.190 nan 0.000 0.443 190 Q N 0.990 121.016 119.800 0.376 0.000 2.289 190 Q HA 0.724 5.063 4.340 -0.000 0.000 0.270 190 Q C -0.831 175.349 176.000 0.301 0.000 1.038 190 Q CA -0.594 55.400 55.803 0.318 0.000 0.812 190 Q CB 2.198 31.145 28.738 0.348 0.000 1.300 190 Q HN 1.377 nan 8.270 nan 0.000 0.427 191 A N 2.563 125.499 122.820 0.194 0.000 2.354 191 A HA 0.681 5.001 4.320 -0.000 0.000 0.269 191 A C -0.811 176.685 177.584 -0.148 0.000 1.109 191 A CA -0.214 51.762 52.037 -0.102 0.000 0.800 191 A CB 0.837 19.764 19.000 -0.121 0.000 1.045 191 A HN 0.468 nan 8.150 nan 0.000 0.489 192 V N 2.883 122.638 119.914 -0.264 0.000 2.808 192 V HA 0.376 4.496 4.120 -0.000 0.000 0.308 192 V C -0.683 175.254 176.094 -0.261 0.000 1.099 192 V CA -0.183 62.005 62.300 -0.188 0.000 0.920 192 V CB 1.988 33.761 31.823 -0.083 0.000 1.014 192 V HN 0.755 nan 8.190 nan 0.000 0.425 193 I N 6.281 126.704 120.570 -0.246 0.000 2.502 193 I HA 0.296 4.466 4.170 -0.000 0.000 0.276 193 I C -1.326 174.710 176.117 -0.134 0.000 1.057 193 I CA -1.675 59.474 61.300 -0.252 0.000 1.163 193 I CB 2.357 40.120 38.000 -0.394 0.000 1.288 193 I HN 0.493 nan 8.210 nan 0.000 0.479 194 P HA -0.194 nan 4.420 nan 0.000 0.217 194 P C 1.327 178.612 177.300 -0.025 0.000 1.148 194 P CA 1.408 64.481 63.100 -0.045 0.000 0.828 194 P CB 0.135 31.817 31.700 -0.031 0.000 0.783 195 S N -1.605 114.085 115.700 -0.016 0.000 2.547 195 S HA -0.023 4.446 4.470 -0.000 0.000 0.235 195 S C 1.231 175.836 174.600 0.009 0.000 0.980 195 S CA -0.004 58.201 58.200 0.009 0.000 0.941 195 S CB -0.711 62.512 63.200 0.039 0.000 0.763 195 S HN 0.095 nan 8.310 nan 0.000 0.532 196 R N 1.124 121.615 120.500 -0.015 0.000 2.679 196 R HA 0.255 4.594 4.340 -0.000 0.000 0.269 196 R C 1.690 177.986 176.300 -0.006 0.000 1.076 196 R CA 0.700 56.791 56.100 -0.014 0.000 1.160 196 R CB 0.434 30.705 30.300 -0.049 0.000 1.054 196 R HN 0.518 nan 8.270 nan 0.000 0.507 197 T N -2.544 112.010 114.554 0.001 0.000 3.046 197 T HA 0.103 4.453 4.350 -0.000 0.000 0.242 197 T C 0.874 175.576 174.700 0.003 0.000 1.018 197 T CA 0.204 62.306 62.100 0.005 0.000 1.131 197 T CB 0.147 69.022 68.868 0.011 0.000 0.904 197 T HN 0.381 nan 8.240 nan 0.000 0.459 198 V N -0.988 118.928 119.914 0.002 0.000 3.001 198 V HA 0.611 4.731 4.120 -0.000 0.000 0.314 198 V C -0.580 175.512 176.094 -0.003 0.000 1.099 198 V CA -1.388 60.916 62.300 0.006 0.000 0.989 198 V CB 0.833 32.667 31.823 0.018 0.000 1.040 198 V HN 0.495 nan 8.190 nan 0.000 0.434 199 N N 0.886 119.586 118.700 0.000 0.000 2.725 199 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 199 N C 1.193 176.679 175.510 -0.040 0.000 1.031 199 N CA 0.910 53.955 53.050 -0.008 0.000 0.720 199 N CB -0.626 37.865 38.487 0.007 0.000 0.930 199 N HN 0.922 nan 8.380 nan 0.000 0.543 200 R N -0.167 120.310 120.500 -0.038 0.000 2.189 200 R HA 0.046 4.386 4.340 -0.000 0.000 0.218 200 R C -0.065 176.190 176.300 -0.075 0.000 1.074 200 R CA 0.891 56.954 56.100 -0.062 0.000 0.991 200 R CB 0.070 30.348 30.300 -0.038 0.000 0.883 200 R HN 0.211 nan 8.270 nan 0.000 0.457 201 K N 1.235 121.609 120.400 -0.043 0.000 2.426 201 K HA 0.246 4.565 4.320 -0.000 0.000 0.251 201 K C -0.649 175.942 176.600 -0.015 0.000 0.941 201 K CA -0.644 55.626 56.287 -0.028 0.000 0.808 201 K CB 2.290 34.799 32.500 0.015 0.000 1.265 201 K HN 0.109 nan 8.250 nan 0.000 0.432 202 S N 0.156 115.854 115.700 -0.004 0.000 2.652 202 S HA 0.205 4.674 4.470 -0.000 0.000 0.267 202 S C 0.425 175.052 174.600 0.046 0.000 1.201 202 S CA -0.514 57.698 58.200 0.020 0.000 0.996 202 S CB 1.253 64.477 63.200 0.040 0.000 1.054 202 S HN 0.546 nan 8.310 nan 0.000 0.561 203 T N 0.061 114.646 114.554 0.051 0.000 2.874 203 T HA 0.234 4.583 4.350 -0.000 0.000 0.281 203 T C -0.449 174.297 174.700 0.076 0.000 0.994 203 T CA -0.603 61.526 62.100 0.049 0.000 1.015 203 T CB -0.164 68.727 68.868 0.038 0.000 1.028 203 T HN 0.625 nan 8.240 nan 0.000 0.523 204 D N 2.192 122.631 120.400 0.065 0.000 2.399 204 D HA 0.173 4.812 4.640 -0.000 0.000 0.241 204 D C 0.551 176.914 176.300 0.105 0.000 1.133 204 D CA 0.137 54.194 54.000 0.095 0.000 0.890 204 D CB 0.972 41.802 40.800 0.051 0.000 1.201 204 D HN 0.655 nan 8.370 nan 0.000 0.432 205 S N 1.505 117.287 115.700 0.136 0.000 2.624 205 S HA 0.382 4.852 4.470 -0.000 0.000 0.263 205 S C -2.519 172.148 174.600 0.112 0.000 1.287 205 S CA -1.186 57.086 58.200 0.119 0.000 0.990 205 S CB 0.833 64.110 63.200 0.127 0.000 0.950 205 S HN 0.114 nan 8.310 nan 0.000 0.561 206 P HA 0.215 nan 4.420 nan 0.000 0.269 206 P C -0.853 176.514 177.300 0.112 0.000 1.209 206 P CA -0.472 62.684 63.100 0.093 0.000 0.776 206 P CB 0.342 32.090 31.700 0.079 0.000 0.876 207 V N 3.491 123.479 119.914 0.123 0.000 2.614 207 V HA 0.147 4.267 4.120 -0.000 0.000 0.291 207 V C 0.590 176.727 176.094 0.071 0.000 1.049 207 V CA 0.352 62.728 62.300 0.126 0.000 1.038 207 V CB 0.406 32.357 31.823 0.214 0.000 0.980 207 V HN 0.499 nan 8.190 nan 0.000 0.481 208 E N 2.255 122.459 120.200 0.006 0.000 2.266 208 E HA 0.563 4.913 4.350 -0.000 0.000 0.268 208 E C -1.339 175.140 176.600 -0.201 0.000 0.879 208 E CA -0.326 56.078 56.400 0.006 0.000 0.762 208 E CB 2.221 31.995 29.700 0.124 0.000 1.199 208 E HN 0.702 nan 8.360 nan 0.000 0.422 209 c N 1.741 120.261 118.600 -0.134 0.000 2.971 209 c HA 0.581 5.151 4.570 -0.000 0.000 0.310 209 c C 0.544 174.601 174.090 -0.055 0.000 1.285 209 c CA -0.739 55.429 56.329 -0.268 0.000 1.593 209 c CB 1.100 43.505 42.510 -0.174 0.000 2.076 209 c HN 0.718 nan 8.230 nan 0.000 0.472 210 M N 0.000 119.553 119.600 -0.079 0.000 2.572 210 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 210 M CA 0.000 55.421 55.300 0.201 0.000 0.988 210 M CB 0.000 32.703 32.600 0.172 0.000 1.302 210 M HN 0.000 nan 8.290 nan 0.000 0.411