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 2c4f_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 0.000 176.646 176.600 0.077 0.000 1.382 91 E CA 0.000 56.431 56.400 0.052 0.000 0.976 91 E CB 0.000 29.741 29.700 0.068 0.000 0.812 92 P HA 0.364 nan 4.420 nan 0.000 0.276 92 P C -0.776 176.636 177.300 0.186 0.000 1.252 92 P CA -0.636 62.525 63.100 0.101 0.000 0.802 92 P CB 0.597 32.340 31.700 0.072 0.000 1.035 93 L N 1.278 122.579 121.223 0.129 0.000 2.439 93 L HA 0.255 4.595 4.340 -0.000 0.000 0.269 93 L C 0.353 177.343 176.870 0.199 0.000 1.179 93 L CA 0.325 55.227 54.840 0.103 0.000 0.828 93 L CB -0.509 41.568 42.059 0.030 0.000 1.106 93 L HN 0.524 nan 8.230 nan 0.000 0.467 94 Y N -0.629 119.673 120.300 0.004 0.000 2.689 94 Y HA 0.796 5.345 4.550 -0.000 0.000 0.333 94 Y C -1.098 174.805 175.900 0.005 0.000 1.208 94 Y CA -1.486 56.617 58.100 0.004 0.000 1.055 94 Y CB 1.438 39.901 38.460 0.005 0.000 1.304 94 Y HN 0.484 nan 8.280 nan 0.000 0.455 95 E N 1.168 121.443 120.200 0.126 0.000 2.292 95 E HA 0.440 4.790 4.350 -0.000 0.000 0.272 95 E C -1.865 174.826 176.600 0.151 0.000 0.881 95 E CA -0.701 55.715 56.400 0.026 0.000 0.754 95 E CB 1.354 31.058 29.700 0.007 0.000 1.201 95 E HN 0.653 nan 8.360 nan 0.000 0.425 96 N N 1.250 120.020 118.700 0.117 0.000 2.524 96 N HA 0.293 5.033 4.740 -0.000 0.000 0.283 96 N C -0.517 175.037 175.510 0.074 0.000 1.142 96 N CA -0.218 52.909 53.050 0.129 0.000 0.984 96 N CB 1.454 40.015 38.487 0.122 0.000 1.155 96 N HN 0.598 nan 8.380 nan 0.000 0.467 97 S N 0.914 116.655 115.700 0.068 0.000 2.707 97 S HA 0.651 5.121 4.470 -0.000 0.000 0.276 97 S C -2.289 172.346 174.600 0.058 0.000 1.179 97 S CA -0.875 57.354 58.200 0.049 0.000 0.992 97 S CB 0.419 63.641 63.200 0.037 0.000 1.030 97 S HN 0.278 nan 8.310 nan 0.000 0.554 98 P HA 0.353 nan 4.420 nan 0.000 0.274 98 P C -0.600 176.763 177.300 0.105 0.000 1.256 98 P CA -0.601 62.543 63.100 0.073 0.000 0.795 98 P CB 0.261 32.005 31.700 0.074 0.000 1.038 99 E N -0.112 120.153 120.200 0.108 0.000 2.383 99 E HA 0.301 4.651 4.350 -0.000 0.000 0.264 99 E C -1.061 175.666 176.600 0.213 0.000 1.050 99 E CA 0.045 56.522 56.400 0.128 0.000 0.896 99 E CB 0.314 30.064 29.700 0.083 0.000 0.982 99 E HN 0.264 nan 8.360 nan 0.000 0.424 100 F N 1.292 121.262 119.950 0.034 0.000 2.562 100 F HA 0.261 4.788 4.527 -0.000 0.000 0.319 100 F C -1.017 174.810 175.800 0.045 0.000 1.154 100 F CA -0.506 57.517 58.000 0.039 0.000 0.931 100 F CB 1.763 40.785 39.000 0.037 0.000 1.198 100 F HN 0.150 nan 8.300 nan 0.000 0.444 101 T N 8.537 122.754 114.554 -0.561 0.000 2.874 101 T HA 0.244 4.594 4.350 -0.000 0.000 0.321 101 T C -2.022 172.240 174.700 -0.730 0.000 1.075 101 T CA -1.215 60.623 62.100 -0.438 0.000 0.966 101 T CB 1.366 70.124 68.868 -0.182 0.000 1.001 101 T HN 0.337 nan 8.240 nan 0.000 0.476 102 P HA -0.220 nan 4.420 nan 0.000 0.216 102 P C 1.150 178.377 177.300 -0.121 0.000 1.167 102 P CA 1.081 63.930 63.100 -0.418 0.000 0.914 102 P CB 0.018 31.695 31.700 -0.038 0.000 0.793 103 Y N -0.187 120.030 120.300 -0.139 0.000 2.193 103 Y HA -0.195 4.355 4.550 0.000 0.000 0.285 103 Y C 2.003 177.963 175.900 0.101 0.000 1.166 103 Y CA 1.594 59.672 58.100 -0.036 0.000 1.181 103 Y CB -0.785 37.620 38.460 -0.093 0.000 0.976 103 Y HN -0.149 nan 8.280 nan 0.000 0.520 104 L N -1.084 120.184 121.223 0.074 0.000 2.416 104 L HA 0.026 4.366 4.340 -0.000 0.000 0.216 104 L C 1.546 178.392 176.870 -0.039 0.000 1.098 104 L CA 0.782 55.637 54.840 0.026 0.000 0.840 104 L CB -0.095 41.984 42.059 0.034 0.000 0.981 104 L HN 0.160 nan 8.230 nan 0.000 0.462 105 E N -1.485 118.648 120.200 -0.110 0.000 2.485 105 E HA 0.050 4.400 4.350 -0.000 0.000 0.213 105 E C 0.629 177.299 176.600 0.115 0.000 0.923 105 E CA -0.097 56.286 56.400 -0.028 0.000 1.054 105 E CB 0.701 30.367 29.700 -0.057 0.000 1.077 105 E HN 0.053 nan 8.360 nan 0.000 0.509 106 T N 1.862 116.491 114.554 0.124 0.000 2.928 106 T HA 0.019 4.369 4.350 -0.000 0.000 0.305 106 T C 0.226 175.001 174.700 0.125 0.000 1.035 106 T CA -0.212 62.029 62.100 0.234 0.000 1.145 106 T CB 0.174 69.185 68.868 0.238 0.000 0.963 106 T HN -0.013 nan 8.240 nan 0.000 0.545 107 N N 4.155 122.922 118.700 0.112 0.000 2.492 107 N HA 0.131 4.871 4.740 -0.000 0.000 0.260 107 N C -0.202 175.326 175.510 0.030 0.000 1.215 107 N CA -0.071 53.010 53.050 0.052 0.000 0.923 107 N CB 0.605 39.123 38.487 0.050 0.000 1.092 107 N HN 0.559 nan 8.380 nan 0.000 0.448 108 L N 1.351 122.563 121.223 -0.018 0.000 2.319 108 L HA 0.271 4.611 4.340 -0.000 0.000 0.280 108 L C 1.543 178.420 176.870 0.012 0.000 1.099 108 L CA -0.662 54.157 54.840 -0.036 0.000 0.828 108 L CB 0.482 42.469 42.059 -0.119 0.000 1.150 108 L HN 0.464 nan 8.230 nan 0.000 0.442 109 G N 2.172 110.994 108.800 0.037 0.000 2.614 109 G HA2 0.026 3.986 3.960 -0.000 0.000 0.239 109 G HA3 0.026 3.986 3.960 -0.000 0.000 0.239 109 G C -0.266 174.672 174.900 0.063 0.000 1.240 109 G CA -0.363 44.765 45.100 0.048 0.000 0.842 109 G HN 0.711 nan 8.290 nan 0.000 0.584 110 Q N 1.501 121.337 119.800 0.059 0.000 2.271 110 Q HA 0.164 4.504 4.340 -0.000 0.000 0.273 110 Q C -1.868 174.183 176.000 0.085 0.000 1.051 110 Q CA -1.308 54.538 55.803 0.072 0.000 0.901 110 Q CB 0.898 29.671 28.738 0.058 0.000 1.174 110 Q HN 0.318 nan 8.270 nan 0.000 0.385 111 P HA 0.153 nan 4.420 nan 0.000 0.277 111 P C -1.161 176.181 177.300 0.070 0.000 1.271 111 P CA -0.276 62.892 63.100 0.113 0.000 0.795 111 P CB 1.083 32.895 31.700 0.187 0.000 1.101 112 T N -2.411 112.166 114.554 0.037 0.000 2.881 112 T HA 0.531 4.880 4.350 -0.000 0.000 0.290 112 T C 0.115 174.822 174.700 0.013 0.000 1.000 112 T CA -0.763 61.356 62.100 0.032 0.000 0.978 112 T CB 0.329 69.215 68.868 0.031 0.000 0.997 112 T HN 0.181 nan 8.240 nan 0.000 0.443 113 I N 3.474 124.063 120.570 0.031 0.000 2.505 113 I HA 0.088 4.258 4.170 -0.000 0.000 0.287 113 I C 1.887 178.041 176.117 0.063 0.000 1.104 113 I CA -0.243 61.078 61.300 0.034 0.000 1.387 113 I CB 1.110 39.133 38.000 0.039 0.000 1.404 113 I HN 0.856 nan 8.210 nan 0.000 0.528 114 Q N 4.964 124.781 119.800 0.028 0.000 2.083 114 Q HA -0.067 4.273 4.340 -0.000 0.000 0.198 114 Q C 0.200 176.228 176.000 0.047 0.000 0.969 114 Q CA 1.058 56.874 55.803 0.022 0.000 0.838 114 Q CB 0.424 29.151 28.738 -0.019 0.000 0.900 114 Q HN 0.855 nan 8.270 nan 0.000 0.436 115 S N -1.361 114.384 115.700 0.074 0.000 2.595 115 S HA 0.526 4.995 4.470 -0.000 0.000 0.270 115 S C -1.401 173.288 174.600 0.148 0.000 1.145 115 S CA -0.973 57.258 58.200 0.051 0.000 0.825 115 S CB 0.917 64.070 63.200 -0.079 0.000 1.107 115 S HN 0.316 nan 8.310 nan 0.000 0.461 116 F N -0.594 119.289 119.950 -0.112 0.000 2.730 116 F HA 0.755 5.282 4.527 -0.000 0.000 0.335 116 F C -0.782 174.956 175.800 -0.104 0.000 1.212 116 F CA -0.888 57.002 58.000 -0.185 0.000 1.016 116 F CB 0.927 39.775 39.000 -0.254 0.000 1.290 116 F HN 0.857 nan 8.300 nan 0.000 0.495 117 E N 2.527 122.669 120.200 -0.097 0.000 2.199 117 E HA 0.460 4.810 4.350 -0.000 0.000 0.269 117 E C -1.374 175.195 176.600 -0.052 0.000 0.899 117 E CA -1.093 55.244 56.400 -0.107 0.000 0.772 117 E CB 2.305 31.939 29.700 -0.111 0.000 1.155 117 E HN 0.756 nan 8.360 nan 0.000 0.408 118 Q N 1.337 121.120 119.800 -0.029 0.000 2.288 118 Q HA 0.309 4.649 4.340 -0.000 0.000 0.258 118 Q C -0.364 175.619 176.000 -0.028 0.000 0.957 118 Q CA -0.713 55.081 55.803 -0.014 0.000 0.919 118 Q CB 1.771 30.517 28.738 0.014 0.000 1.185 118 Q HN 0.535 nan 8.270 nan 0.000 0.408 119 V N 0.047 119.941 119.914 -0.033 0.000 2.327 119 V HA 0.734 4.854 4.120 -0.000 0.000 0.272 119 V C 0.591 176.671 176.094 -0.023 0.000 1.019 119 V CA 0.096 62.377 62.300 -0.030 0.000 0.814 119 V CB 0.173 31.974 31.823 -0.038 0.000 1.040 119 V HN 1.009 nan 8.190 nan 0.000 0.440 120 G N 4.144 112.936 108.800 -0.014 0.000 2.543 120 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.286 120 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.286 120 G C 0.826 175.724 174.900 -0.004 0.000 1.153 120 G CA 0.835 45.931 45.100 -0.007 0.000 0.968 120 G HN 1.644 nan 8.290 nan 0.000 0.544 121 T N 1.623 116.174 114.554 -0.005 0.000 3.206 121 T HA 0.498 4.848 4.350 -0.000 0.000 0.253 121 T C 0.564 175.251 174.700 -0.023 0.000 1.042 121 T CA 1.264 63.363 62.100 -0.002 0.000 0.931 121 T CB -0.513 68.360 68.868 0.009 0.000 1.029 121 T HN 0.583 nan 8.240 nan 0.000 0.564 122 K N -0.225 120.152 120.400 -0.038 0.000 2.409 122 K HA 0.763 5.083 4.320 -0.000 0.000 0.252 122 K C -1.532 175.018 176.600 -0.085 0.000 1.036 122 K CA -1.037 55.210 56.287 -0.068 0.000 0.871 122 K CB 2.598 35.064 32.500 -0.056 0.000 1.374 122 K HN -0.132 nan 8.250 nan 0.000 0.459 123 V N 1.541 121.379 119.914 -0.127 0.000 2.577 123 V HA 0.236 4.356 4.120 -0.000 0.000 0.303 123 V C -1.162 174.831 176.094 -0.168 0.000 1.042 123 V CA -0.935 61.284 62.300 -0.136 0.000 0.872 123 V CB 1.718 33.448 31.823 -0.154 0.000 0.998 123 V HN 0.701 nan 8.190 nan 0.000 0.423 124 N N 4.069 122.690 118.700 -0.131 0.000 2.439 124 N HA 0.411 5.151 4.740 -0.000 0.000 0.249 124 N C -1.012 174.414 175.510 -0.139 0.000 1.003 124 N CA -0.111 52.869 53.050 -0.117 0.000 0.942 124 N CB 1.459 39.895 38.487 -0.085 0.000 1.115 124 N HN 0.388 nan 8.380 nan 0.000 0.505 125 V N 3.255 123.077 119.914 -0.152 0.000 2.370 125 V HA 0.428 4.548 4.120 -0.000 0.000 0.283 125 V C 0.161 176.246 176.094 -0.015 0.000 1.023 125 V CA -0.549 61.659 62.300 -0.153 0.000 0.857 125 V CB 1.298 32.913 31.823 -0.347 0.000 0.985 125 V HN 0.639 nan 8.190 nan 0.000 0.443 126 T N 4.447 118.980 114.554 -0.035 0.000 2.823 126 T HA 0.553 4.902 4.350 -0.000 0.000 0.279 126 T C -0.267 174.388 174.700 -0.075 0.000 0.998 126 T CA -0.388 61.671 62.100 -0.068 0.000 0.994 126 T CB 1.760 70.583 68.868 -0.075 0.000 0.960 126 T HN 0.332 nan 8.240 nan 0.000 0.448 127 V N 3.160 122.973 119.914 -0.168 0.000 2.439 127 V HA 0.305 4.425 4.120 -0.000 0.000 0.282 127 V C 0.623 176.587 176.094 -0.218 0.000 1.039 127 V CA -0.887 61.266 62.300 -0.245 0.000 0.913 127 V CB 1.322 32.793 31.823 -0.587 0.000 0.983 127 V HN 0.882 nan 8.190 nan 0.000 0.460 128 E N 3.173 123.294 120.200 -0.130 0.000 2.413 128 E HA 0.008 4.358 4.350 -0.000 0.000 0.263 128 E C -0.598 175.958 176.600 -0.073 0.000 1.015 128 E CA -0.675 55.680 56.400 -0.075 0.000 0.916 128 E CB 0.562 30.246 29.700 -0.028 0.000 0.947 128 E HN 0.641 nan 8.360 nan 0.000 0.440 129 D N 4.230 124.612 120.400 -0.031 0.000 2.450 129 D HA -0.011 4.629 4.640 -0.000 0.000 0.247 129 D C -0.508 175.823 176.300 0.051 0.000 1.162 129 D CA 0.642 54.653 54.000 0.019 0.000 0.879 129 D CB 0.548 41.368 40.800 0.032 0.000 1.163 129 D HN 0.381 nan 8.370 nan 0.000 0.472 130 E N 2.335 122.596 120.200 0.103 0.000 2.105 130 E HA 0.093 4.443 4.350 -0.000 0.000 0.285 130 E C 0.368 177.024 176.600 0.094 0.000 1.055 130 E CA -0.467 55.996 56.400 0.105 0.000 0.843 130 E CB 0.927 30.722 29.700 0.157 0.000 1.067 130 E HN 0.330 nan 8.360 nan 0.000 0.398 131 R N 1.419 121.953 120.500 0.057 0.000 2.490 131 R HA 0.282 4.621 4.340 -0.000 0.000 0.280 131 R C 0.154 176.465 176.300 0.018 0.000 1.077 131 R CA -0.406 55.721 56.100 0.046 0.000 1.065 131 R CB 0.512 30.816 30.300 0.007 0.000 1.003 131 R HN 0.349 nan 8.270 nan 0.000 0.470 132 T N -0.812 113.771 114.554 0.048 0.000 2.927 132 T HA 0.259 4.609 4.350 -0.000 0.000 0.286 132 T C 0.904 175.614 174.700 0.018 0.000 1.040 132 T CA -1.167 60.959 62.100 0.043 0.000 1.010 132 T CB 1.135 70.065 68.868 0.102 0.000 1.177 132 T HN 0.381 nan 8.240 nan 0.000 0.546 133 L N 0.924 122.170 121.223 0.039 0.000 2.554 133 L HA 0.233 4.573 4.340 -0.000 0.000 0.226 133 L C 0.616 177.655 176.870 0.281 0.000 1.137 133 L CA 0.492 55.393 54.840 0.102 0.000 0.863 133 L CB -0.655 41.443 42.059 0.064 0.000 0.985 133 L HN 0.544 nan 8.230 nan 0.000 0.451 134 V N 1.418 121.462 119.914 0.217 0.000 2.521 134 V HA 0.086 4.206 4.120 -0.000 0.000 0.286 134 V C 0.891 177.103 176.094 0.197 0.000 1.034 134 V CA -0.210 62.190 62.300 0.166 0.000 1.045 134 V CB 0.769 32.648 31.823 0.093 0.000 0.974 134 V HN 0.310 nan 8.190 nan 0.000 0.480 135 R N 3.682 124.239 120.500 0.096 0.000 2.691 135 R HA 0.808 5.148 4.340 -0.000 0.000 0.259 135 R C -0.057 176.218 176.300 -0.042 0.000 1.048 135 R CA -0.968 55.109 56.100 -0.039 0.000 1.086 135 R CB 1.320 31.536 30.300 -0.141 0.000 1.166 135 R HN 0.623 nan 8.270 nan 0.000 0.526 136 R N 1.453 121.901 120.500 -0.086 0.000 3.118 136 R HA 0.057 4.397 4.340 -0.000 0.000 0.215 136 R C -1.546 174.710 176.300 -0.074 0.000 1.651 136 R CA -0.285 55.780 56.100 -0.057 0.000 1.020 136 R CB -0.169 30.114 30.300 -0.027 0.000 1.526 136 R HN 0.879 nan 8.270 nan 0.000 0.485 137 N N 2.537 121.189 118.700 -0.080 0.000 2.729 137 N HA -0.170 4.569 4.740 -0.000 0.000 0.259 137 N C -0.832 174.615 175.510 -0.105 0.000 1.119 137 N CA 1.184 54.188 53.050 -0.076 0.000 0.679 137 N CB -1.096 37.360 38.487 -0.052 0.000 0.892 137 N HN 0.902 nan 8.380 nan 0.000 0.558 138 N N -2.866 115.746 118.700 -0.145 0.000 2.732 138 N HA -0.227 4.512 4.740 -0.000 0.000 0.250 138 N C -0.461 174.902 175.510 -0.245 0.000 1.097 138 N CA 1.977 54.918 53.050 -0.183 0.000 0.812 138 N CB -0.760 37.663 38.487 -0.107 0.000 1.148 138 N HN 0.696 nan 8.380 nan 0.000 0.572 139 T N -0.962 113.434 114.554 -0.264 0.000 2.900 139 T HA 0.662 5.012 4.350 -0.000 0.000 0.295 139 T C -1.198 173.327 174.700 -0.290 0.000 1.044 139 T CA -0.594 61.369 62.100 -0.229 0.000 0.995 139 T CB 0.491 69.312 68.868 -0.077 0.000 1.072 139 T HN 0.043 nan 8.240 nan 0.000 0.473 140 F N 3.138 123.098 119.950 0.017 0.000 2.404 140 F HA 0.534 5.061 4.527 -0.000 0.000 0.339 140 F C 0.481 176.296 175.800 0.025 0.000 1.105 140 F CA -0.958 57.056 58.000 0.022 0.000 1.087 140 F CB 0.891 39.907 39.000 0.027 0.000 1.143 140 F HN 0.301 nan 8.300 nan 0.000 0.491 141 L N 2.725 124.080 121.223 0.220 0.000 2.395 141 L HA 0.340 4.680 4.340 -0.000 0.000 0.269 141 L C 0.618 177.573 176.870 0.141 0.000 1.133 141 L CA -0.568 54.353 54.840 0.136 0.000 0.812 141 L CB 1.016 43.130 42.059 0.092 0.000 1.125 141 L HN 0.733 nan 8.230 nan 0.000 0.452 142 S N 1.414 117.184 115.700 0.117 0.000 2.655 142 S HA 0.171 4.641 4.470 -0.000 0.000 0.265 142 S C 0.760 175.447 174.600 0.145 0.000 1.240 142 S CA -0.716 57.558 58.200 0.123 0.000 0.986 142 S CB 1.160 64.427 63.200 0.111 0.000 0.985 142 S HN 0.532 nan 8.310 nan 0.000 0.562 143 L N 0.570 121.901 121.223 0.180 0.000 2.083 143 L HA 0.038 4.378 4.340 -0.000 0.000 0.209 143 L C 2.700 179.733 176.870 0.273 0.000 1.083 143 L CA 1.780 56.774 54.840 0.257 0.000 0.752 143 L CB -0.981 41.212 42.059 0.224 0.000 0.899 143 L HN 0.889 nan 8.230 nan 0.000 0.433 144 R N 0.039 120.661 120.500 0.203 0.000 2.081 144 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 144 R C 1.862 178.244 176.300 0.135 0.000 1.131 144 R CA 1.966 58.168 56.100 0.169 0.000 0.960 144 R CB -0.819 29.569 30.300 0.147 0.000 0.856 144 R HN 0.395 nan 8.270 nan 0.000 0.436 145 D N -0.502 119.963 120.400 0.108 0.000 2.144 145 D HA -0.118 4.521 4.640 -0.000 0.000 0.199 145 D C 1.828 178.161 176.300 0.055 0.000 0.984 145 D CA 1.551 55.594 54.000 0.072 0.000 0.834 145 D CB -0.006 40.832 40.800 0.062 0.000 0.955 145 D HN 0.174 nan 8.370 nan 0.000 0.465 146 V N -0.049 119.893 119.914 0.047 0.000 2.379 146 V HA -0.120 4.000 4.120 -0.000 0.000 0.243 146 V C 1.935 177.975 176.094 -0.089 0.000 1.035 146 V CA 1.116 63.377 62.300 -0.065 0.000 1.035 146 V CB -0.396 31.313 31.823 -0.190 0.000 0.673 146 V HN 0.035 nan 8.190 nan 0.000 0.457 147 F N 0.255 120.274 119.950 0.115 0.000 2.619 147 F HA 0.444 4.971 4.527 -0.000 0.000 0.293 147 F C 1.925 177.786 175.800 0.102 0.000 1.119 147 F CA 0.652 58.723 58.000 0.118 0.000 1.445 147 F CB -0.673 38.291 39.000 -0.060 0.000 1.119 147 F HN 0.271 nan 8.300 nan 0.000 0.573 148 G N 1.114 110.044 108.800 0.216 0.000 2.651 148 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.315 148 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.315 148 G C 1.309 176.279 174.900 0.116 0.000 1.258 148 G CA 0.636 45.816 45.100 0.133 0.000 1.002 148 G HN 0.145 nan 8.290 nan 0.000 0.551 149 K N 1.247 121.701 120.400 0.090 0.000 2.360 149 K HA -0.038 4.282 4.320 -0.000 0.000 0.201 149 K C 1.876 178.515 176.600 0.064 0.000 1.046 149 K CA 1.538 57.862 56.287 0.061 0.000 0.940 149 K CB -0.401 32.128 32.500 0.049 0.000 0.748 149 K HN 0.531 nan 8.250 nan 0.000 0.465 150 D N 0.482 120.956 120.400 0.123 0.000 2.312 150 D HA -0.064 4.576 4.640 -0.000 0.000 0.211 150 D C 0.392 176.675 176.300 -0.028 0.000 0.964 150 D CA 0.292 54.354 54.000 0.103 0.000 0.877 150 D CB 0.037 40.994 40.800 0.261 0.000 0.924 150 D HN 0.049 nan 8.370 nan 0.000 0.515 151 L N 1.244 122.446 121.223 -0.035 0.000 2.295 151 L HA 0.413 4.753 4.340 -0.000 0.000 0.285 151 L C -0.419 176.337 176.870 -0.191 0.000 1.035 151 L CA -0.641 54.081 54.840 -0.198 0.000 0.806 151 L CB 1.031 42.982 42.059 -0.180 0.000 1.214 151 L HN -0.061 nan 8.230 nan 0.000 0.426 152 I N 0.975 121.378 120.570 -0.279 0.000 3.145 152 I HA 0.585 4.755 4.170 -0.000 0.000 0.313 152 I C -1.743 174.168 176.117 -0.342 0.000 1.122 152 I CA -0.851 60.330 61.300 -0.199 0.000 0.987 152 I CB 2.336 40.283 38.000 -0.087 0.000 1.236 152 I HN 0.521 nan 8.210 nan 0.000 0.453 153 Y N 0.806 121.095 120.300 -0.019 0.000 2.409 153 Y HA 0.605 5.155 4.550 -0.000 0.000 0.343 153 Y C -0.190 175.859 175.900 0.249 0.000 0.973 153 Y CA -0.545 57.602 58.100 0.079 0.000 1.064 153 Y CB 2.587 41.077 38.460 0.051 0.000 1.207 153 Y HN 0.531 nan 8.280 nan 0.000 0.452 154 T N 4.496 119.240 114.554 0.318 0.000 2.823 154 T HA 0.510 4.860 4.350 -0.000 0.000 0.279 154 T C -1.412 173.183 174.700 -0.175 0.000 0.998 154 T CA -0.562 61.580 62.100 0.071 0.000 0.994 154 T CB 1.114 69.871 68.868 -0.185 0.000 0.960 154 T HN 0.384 nan 8.240 nan 0.000 0.448 155 L N 3.603 124.515 121.223 -0.518 0.000 2.322 155 L HA 0.602 4.942 4.340 -0.000 0.000 0.281 155 L C -1.779 174.887 176.870 -0.342 0.000 1.014 155 L CA -0.614 53.809 54.840 -0.695 0.000 0.815 155 L CB 0.718 41.905 42.059 -1.453 0.000 1.247 155 L HN 0.562 nan 8.230 nan 0.000 0.421 156 Y N 5.999 126.336 120.300 0.062 0.000 2.334 156 Y HA 0.564 5.114 4.550 -0.000 0.000 0.336 156 Y C -0.641 175.384 175.900 0.209 0.000 0.960 156 Y CA -0.524 57.676 58.100 0.167 0.000 1.164 156 Y CB 0.954 39.520 38.460 0.177 0.000 1.155 156 Y HN 0.581 nan 8.280 nan 0.000 0.478 157 Y N 0.792 121.196 120.300 0.174 0.000 2.609 157 Y HA 0.875 5.425 4.550 -0.000 0.000 0.342 157 Y C -1.340 174.637 175.900 0.128 0.000 1.058 157 Y CA -2.416 55.642 58.100 -0.070 0.000 1.055 157 Y CB 1.330 39.817 38.460 0.045 0.000 1.292 157 Y HN 0.565 nan 8.280 nan 0.000 0.476 164 G N 2.972 111.728 108.800 -0.074 0.000 2.535 164 G HA2 0.564 4.524 3.960 -0.000 0.000 0.282 164 G HA3 0.564 4.524 3.960 -0.000 0.000 0.282 164 G C -0.728 174.137 174.900 -0.059 0.000 1.350 164 G CA -0.502 44.553 45.100 -0.076 0.000 1.039 164 G HN 0.673 nan 8.290 nan 0.000 0.509 165 K N -0.512 119.860 120.400 -0.046 0.000 2.281 165 K HA 0.539 4.859 4.320 -0.000 0.000 0.242 165 K C -0.892 175.669 176.600 -0.065 0.000 0.971 165 K CA -0.718 55.567 56.287 -0.003 0.000 0.834 165 K CB 2.046 34.579 32.500 0.056 0.000 1.181 165 K HN 0.185 nan 8.250 nan 0.000 0.435 166 K N 0.365 120.630 120.400 -0.225 0.000 2.340 166 K HA 0.466 4.786 4.320 -0.000 0.000 0.244 166 K C -0.782 175.683 176.600 -0.225 0.000 0.973 166 K CA -0.672 55.415 56.287 -0.333 0.000 0.828 166 K CB 1.951 34.046 32.500 -0.675 0.000 1.226 166 K HN 0.762 nan 8.250 nan 0.000 0.437 167 T N -2.201 112.362 114.554 0.015 0.000 2.906 167 T HA 0.905 5.255 4.350 -0.000 0.000 0.295 167 T C -1.080 173.744 174.700 0.208 0.000 1.075 167 T CA -1.004 61.176 62.100 0.133 0.000 1.005 167 T CB 1.908 70.827 68.868 0.085 0.000 1.136 167 T HN 0.536 nan 8.240 nan 0.000 0.498 168 A N 1.575 124.464 122.820 0.115 0.000 2.539 168 A HA 0.867 5.187 4.320 -0.000 0.000 0.296 168 A C -1.149 176.533 177.584 0.163 0.000 1.073 168 A CA -1.066 51.047 52.037 0.127 0.000 0.700 168 A CB 1.615 20.660 19.000 0.075 0.000 1.296 168 A HN 0.875 nan 8.150 nan 0.000 0.405 169 K N 0.059 120.625 120.400 0.276 0.000 2.469 169 K HA 0.758 5.078 4.320 -0.000 0.000 0.254 169 K C -1.233 175.504 176.600 0.229 0.000 0.939 169 K CA -0.597 55.882 56.287 0.320 0.000 0.812 169 K CB 2.489 35.070 32.500 0.136 0.000 1.301 169 K HN 0.675 nan 8.250 nan 0.000 0.433 170 T N -0.173 114.429 114.554 0.080 0.000 2.909 170 T HA 0.272 4.622 4.350 -0.000 0.000 0.299 170 T C -0.296 174.352 174.700 -0.087 0.000 1.073 170 T CA -0.614 61.401 62.100 -0.142 0.000 0.999 170 T CB 1.155 69.680 68.868 -0.572 0.000 1.098 170 T HN 0.653 nan 8.240 nan 0.000 0.477 171 N N 0.885 119.543 118.700 -0.071 0.000 2.398 171 N HA 0.121 4.860 4.740 -0.000 0.000 0.188 171 N C 0.871 176.362 175.510 -0.032 0.000 1.122 171 N CA 0.391 53.418 53.050 -0.038 0.000 0.866 171 N CB 0.454 38.927 38.487 -0.024 0.000 0.970 171 N HN 0.767 nan 8.380 nan 0.000 0.462 172 T N -2.688 111.821 114.554 -0.075 0.000 2.675 172 T HA 0.296 4.646 4.350 -0.000 0.000 0.241 172 T C 0.248 174.910 174.700 -0.063 0.000 0.949 172 T CA -0.502 61.561 62.100 -0.061 0.000 1.077 172 T CB 0.457 69.264 68.868 -0.101 0.000 1.797 172 T HN -0.233 nan 8.240 nan 0.000 0.551 173 N N 0.662 119.273 118.700 -0.149 0.000 2.235 173 N HA 0.312 5.052 4.740 -0.000 0.000 0.231 173 N C -1.069 174.215 175.510 -0.377 0.000 1.177 173 N CA -0.307 52.578 53.050 -0.276 0.000 0.874 173 N CB 0.567 38.924 38.487 -0.217 0.000 1.097 173 N HN 0.580 nan 8.380 nan 0.000 0.518 174 E N -0.288 119.657 120.200 -0.426 0.000 2.317 174 E HA 0.411 4.761 4.350 -0.000 0.000 0.270 174 E C -1.151 175.123 176.600 -0.544 0.000 0.885 174 E CA -0.709 55.463 56.400 -0.380 0.000 0.760 174 E CB 1.876 31.456 29.700 -0.200 0.000 1.227 174 E HN -0.079 nan 8.360 nan 0.000 0.434 175 F N 1.227 121.091 119.950 -0.143 0.000 2.546 175 F HA 0.490 5.017 4.527 -0.000 0.000 0.320 175 F C -0.572 175.122 175.800 -0.177 0.000 1.076 175 F CA -1.080 56.826 58.000 -0.156 0.000 0.928 175 F CB 1.479 40.352 39.000 -0.211 0.000 1.189 175 F HN 0.230 nan 8.300 nan 0.000 0.465 176 L N 5.485 126.730 121.223 0.036 0.000 2.442 176 L HA 0.584 4.924 4.340 -0.000 0.000 0.261 176 L C -0.795 176.042 176.870 -0.055 0.000 1.000 176 L CA -0.411 54.405 54.840 -0.040 0.000 0.882 176 L CB 0.655 42.691 42.059 -0.038 0.000 1.207 176 L HN 0.528 nan 8.230 nan 0.000 0.443 177 I N -0.688 119.800 120.570 -0.136 0.000 2.607 177 I HA 0.603 4.773 4.170 -0.000 0.000 0.305 177 I C -0.664 175.375 176.117 -0.130 0.000 0.995 177 I CA -0.697 60.506 61.300 -0.161 0.000 1.148 177 I CB 1.703 39.465 38.000 -0.397 0.000 1.323 177 I HN 0.308 nan 8.210 nan 0.000 0.461 178 D N 4.525 124.893 120.400 -0.054 0.000 2.304 178 D HA 0.436 5.076 4.640 -0.000 0.000 0.250 178 D C -0.045 176.229 176.300 -0.043 0.000 1.107 178 D CA 0.133 54.117 54.000 -0.025 0.000 0.885 178 D CB 2.319 43.138 40.800 0.031 0.000 1.192 178 D HN 0.554 nan 8.370 nan 0.000 0.436 179 V N -0.868 118.997 119.914 -0.081 0.000 3.167 179 V HA 0.538 4.658 4.120 -0.000 0.000 0.310 179 V C -0.885 175.255 176.094 0.076 0.000 1.207 179 V CA -1.030 61.192 62.300 -0.131 0.000 1.059 179 V CB 2.677 34.179 31.823 -0.536 0.000 1.079 179 V HN 0.238 nan 8.190 nan 0.000 0.446 180 D N 1.727 122.281 120.400 0.256 0.000 2.280 180 D HA 0.307 4.947 4.640 -0.000 0.000 0.236 180 D C -0.294 176.123 176.300 0.195 0.000 1.082 180 D CA -0.274 53.850 54.000 0.207 0.000 0.834 180 D CB 2.095 43.022 40.800 0.212 0.000 1.100 180 D HN 0.738 nan 8.370 nan 0.000 0.486 181 K N 0.523 120.994 120.400 0.117 0.000 2.518 181 K HA 0.141 4.461 4.320 -0.000 0.000 0.276 181 K C 1.205 177.865 176.600 0.101 0.000 0.974 181 K CA 0.958 57.304 56.287 0.098 0.000 0.986 181 K CB 0.314 32.852 32.500 0.063 0.000 0.901 181 K HN 0.600 nan 8.250 nan 0.000 0.497 182 G N 1.893 110.750 108.800 0.094 0.000 2.304 182 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.252 182 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.252 182 G C -0.282 174.669 174.900 0.085 0.000 1.014 182 G CA 0.265 45.411 45.100 0.077 0.000 0.619 182 G HN 0.637 nan 8.290 nan 0.000 0.525 183 E N 1.179 121.454 120.200 0.126 0.000 2.301 183 E HA 0.452 4.802 4.350 -0.000 0.000 0.275 183 E C -0.227 176.462 176.600 0.148 0.000 1.030 183 E CA -0.516 55.941 56.400 0.095 0.000 0.852 183 E CB 0.797 30.545 29.700 0.081 0.000 1.060 183 E HN 0.419 nan 8.360 nan 0.000 0.401 184 N N 1.359 120.073 118.700 0.023 0.000 2.456 184 N HA 0.288 5.028 4.740 -0.000 0.000 0.288 184 N C -1.156 174.291 175.510 -0.106 0.000 1.059 184 N CA -0.208 52.873 53.050 0.050 0.000 0.946 184 N CB 0.631 39.126 38.487 0.014 0.000 1.150 184 N HN 0.278 nan 8.380 nan 0.000 0.479 185 Y N -0.145 120.037 120.300 -0.197 0.000 2.524 185 Y HA 0.582 5.132 4.550 -0.000 0.000 0.344 185 Y C -0.146 175.196 175.900 -0.930 0.000 1.012 185 Y CA -0.873 56.927 58.100 -0.501 0.000 1.068 185 Y CB 1.397 39.562 38.460 -0.492 0.000 1.249 185 Y HN 0.375 nan 8.280 nan 0.000 0.468 186 c N 2.236 120.117 118.600 -1.198 0.000 2.614 186 c HA 0.778 5.348 4.570 -0.000 0.000 0.320 186 c C -1.029 172.055 174.090 -1.676 0.000 1.200 186 c CA -1.095 54.427 56.329 -1.345 0.000 1.700 186 c CB 0.360 42.172 42.510 -1.164 0.000 2.275 186 c HN 0.615 nan 8.230 nan 0.000 0.492 187 F N 0.745 120.310 119.950 -0.641 0.000 2.603 187 F HA 0.737 5.264 4.527 -0.000 0.000 0.317 187 F C 0.208 175.828 175.800 -0.300 0.000 1.066 187 F CA -0.571 57.158 58.000 -0.453 0.000 0.941 187 F CB 1.652 40.412 39.000 -0.400 0.000 1.291 187 F HN 0.477 nan 8.300 nan 0.000 0.472 188 S N 1.070 116.813 115.700 0.071 0.000 2.543 188 S HA 0.795 5.264 4.470 -0.000 0.000 0.271 188 S C -1.550 173.139 174.600 0.148 0.000 1.148 188 S CA -0.624 57.654 58.200 0.131 0.000 0.914 188 S CB 1.253 64.590 63.200 0.228 0.000 1.096 188 S HN 0.904 nan 8.310 nan 0.000 0.471 189 V N 2.036 122.030 119.914 0.133 0.000 3.046 189 V HA 0.857 4.977 4.120 -0.000 0.000 0.316 189 V C -0.829 175.390 176.094 0.207 0.000 1.104 189 V CA -0.674 61.705 62.300 0.131 0.000 1.006 189 V CB 1.646 33.554 31.823 0.141 0.000 1.058 189 V HN 0.958 nan 8.190 nan 0.000 0.440 190 Q N 1.197 121.130 119.800 0.222 0.000 2.315 190 Q HA 0.758 5.098 4.340 -0.000 0.000 0.273 190 Q C -0.867 175.250 176.000 0.195 0.000 1.053 190 Q CA -0.580 55.350 55.803 0.212 0.000 0.817 190 Q CB 2.256 31.123 28.738 0.215 0.000 1.326 190 Q HN 1.406 nan 8.270 nan 0.000 0.423 191 A N 2.622 125.504 122.820 0.104 0.000 2.331 191 A HA 0.680 5.000 4.320 -0.000 0.000 0.283 191 A C -0.870 176.590 177.584 -0.206 0.000 1.142 191 A CA -0.253 51.667 52.037 -0.195 0.000 0.812 191 A CB 0.752 19.652 19.000 -0.168 0.000 1.074 191 A HN 0.466 nan 8.150 nan 0.000 0.497 192 V N 3.050 122.779 119.914 -0.308 0.000 2.888 192 V HA 0.405 4.525 4.120 -0.000 0.000 0.309 192 V C -0.550 175.370 176.094 -0.289 0.000 1.114 192 V CA -0.235 61.931 62.300 -0.223 0.000 0.940 192 V CB 2.031 33.782 31.823 -0.120 0.000 1.021 192 V HN 0.755 nan 8.190 nan 0.000 0.426 193 I N 5.775 126.184 120.570 -0.268 0.000 2.555 193 I HA 0.281 4.451 4.170 -0.000 0.000 0.275 193 I C -1.315 174.713 176.117 -0.148 0.000 1.082 193 I CA -1.672 59.462 61.300 -0.276 0.000 1.167 193 I CB 2.195 39.949 38.000 -0.410 0.000 1.312 193 I HN 0.498 nan 8.210 nan 0.000 0.493 194 P HA -0.224 nan 4.420 nan 0.000 0.217 194 P C 1.381 178.662 177.300 -0.031 0.000 1.148 194 P CA 1.480 64.549 63.100 -0.051 0.000 0.834 194 P CB 0.109 31.788 31.700 -0.034 0.000 0.783 195 S N -1.645 114.040 115.700 -0.024 0.000 2.507 195 S HA -0.039 4.431 4.470 -0.000 0.000 0.235 195 S C 1.193 175.793 174.600 0.000 0.000 0.988 195 S CA 0.045 58.246 58.200 0.003 0.000 0.944 195 S CB -0.677 62.544 63.200 0.034 0.000 0.762 195 S HN 0.135 nan 8.310 nan 0.000 0.526 196 R N 0.893 121.378 120.500 -0.025 0.000 2.560 196 R HA 0.358 4.698 4.340 -0.000 0.000 0.270 196 R C 1.530 177.822 176.300 -0.013 0.000 1.074 196 R CA 0.531 56.617 56.100 -0.022 0.000 1.140 196 R CB 0.516 30.784 30.300 -0.053 0.000 1.073 196 R HN 0.479 nan 8.270 nan 0.000 0.527 197 T N -3.075 111.476 114.554 -0.004 0.000 3.000 197 T HA 0.127 4.477 4.350 -0.000 0.000 0.248 197 T C 0.647 175.347 174.700 0.001 0.000 1.034 197 T CA -0.012 62.088 62.100 0.001 0.000 1.060 197 T CB 0.274 69.147 68.868 0.007 0.000 0.983 197 T HN 0.367 nan 8.240 nan 0.000 0.482 198 V N -1.008 118.905 119.914 -0.001 0.000 2.876 198 V HA 0.600 4.720 4.120 -0.000 0.000 0.312 198 V C -0.006 176.086 176.094 -0.004 0.000 1.085 198 V CA -0.916 61.385 62.300 0.003 0.000 0.945 198 V CB 0.962 32.792 31.823 0.012 0.000 1.017 198 V HN 0.548 nan 8.190 nan 0.000 0.428 199 N N 1.669 120.368 118.700 -0.002 0.000 2.735 199 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 199 N C 1.291 176.778 175.510 -0.038 0.000 1.083 199 N CA 0.887 53.932 53.050 -0.008 0.000 0.703 199 N CB -0.076 38.415 38.487 0.007 0.000 1.005 199 N HN 0.975 nan 8.380 nan 0.000 0.550 200 R N -0.412 120.064 120.500 -0.040 0.000 2.276 200 R HA 0.060 4.400 4.340 -0.000 0.000 0.203 200 R C -0.077 176.173 176.300 -0.083 0.000 1.017 200 R CA 0.659 56.718 56.100 -0.069 0.000 1.010 200 R CB 0.026 30.298 30.300 -0.047 0.000 0.900 200 R HN 0.239 nan 8.270 nan 0.000 0.469 201 K N 1.136 121.508 120.400 -0.047 0.000 2.435 201 K HA 0.275 4.595 4.320 -0.000 0.000 0.251 201 K C -0.664 175.927 176.600 -0.015 0.000 0.954 201 K CA -0.728 55.540 56.287 -0.032 0.000 0.820 201 K CB 2.194 34.706 32.500 0.019 0.000 1.292 201 K HN 0.053 nan 8.250 nan 0.000 0.436 202 S N -0.183 115.514 115.700 -0.003 0.000 2.661 202 S HA 0.181 4.650 4.470 -0.000 0.000 0.265 202 S C 0.380 175.013 174.600 0.055 0.000 1.225 202 S CA -0.567 57.646 58.200 0.022 0.000 0.986 202 S CB 1.288 64.510 63.200 0.037 0.000 1.008 202 S HN 0.566 nan 8.310 nan 0.000 0.565 203 T N 0.432 115.020 114.554 0.057 0.000 2.868 203 T HA 0.175 4.525 4.350 -0.000 0.000 0.292 203 T C -0.341 174.416 174.700 0.095 0.000 1.028 203 T CA -0.518 61.620 62.100 0.064 0.000 1.059 203 T CB -0.383 68.514 68.868 0.050 0.000 0.991 203 T HN 0.622 nan 8.240 nan 0.000 0.531 204 D N 2.514 122.977 120.400 0.105 0.000 2.399 204 D HA 0.150 4.790 4.640 -0.000 0.000 0.241 204 D C 0.661 177.032 176.300 0.120 0.000 1.133 204 D CA 0.095 54.182 54.000 0.145 0.000 0.890 204 D CB 0.906 41.790 40.800 0.141 0.000 1.201 204 D HN 0.678 nan 8.370 nan 0.000 0.432 205 S N 1.499 117.279 115.700 0.132 0.000 2.608 205 S HA 0.324 4.794 4.470 -0.000 0.000 0.261 205 S C -2.503 172.150 174.600 0.088 0.000 1.314 205 S CA -1.141 57.119 58.200 0.101 0.000 0.992 205 S CB 0.736 63.993 63.200 0.095 0.000 0.935 205 S HN 0.118 nan 8.310 nan 0.000 0.564 206 P HA 0.220 nan 4.420 nan 0.000 0.269 206 P C -0.852 176.481 177.300 0.055 0.000 1.209 206 P CA -0.451 62.686 63.100 0.061 0.000 0.776 206 P CB 0.381 32.112 31.700 0.053 0.000 0.876 207 V N 3.716 123.664 119.914 0.056 0.000 2.614 207 V HA 0.117 4.236 4.120 -0.000 0.000 0.291 207 V C 0.545 176.619 176.094 -0.033 0.000 1.049 207 V CA 0.424 62.739 62.300 0.024 0.000 1.038 207 V CB 0.348 32.223 31.823 0.086 0.000 0.980 207 V HN 0.480 nan 8.190 nan 0.000 0.481 208 E N 2.672 122.793 120.200 -0.132 0.000 2.224 208 E HA 0.473 4.823 4.350 -0.000 0.000 0.265 208 E C -1.226 175.136 176.600 -0.398 0.000 0.878 208 E CA -0.296 55.963 56.400 -0.234 0.000 0.759 208 E CB 1.935 31.418 29.700 -0.362 0.000 1.164 208 E HN 0.681 nan 8.360 nan 0.000 0.414 209 c N 2.628 121.065 118.600 -0.273 0.000 2.562 209 c HA 0.551 5.120 4.570 -0.000 0.000 0.332 209 c C 0.905 174.994 174.090 -0.001 0.000 1.201 209 c CA -0.729 55.450 56.329 -0.251 0.000 1.803 209 c CB 0.856 43.289 42.510 -0.129 0.000 2.328 209 c HN 0.733 nan 8.230 nan 0.000 0.500 210 M N 0.000 119.644 119.600 0.073 0.000 2.572 210 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 210 M CA 0.000 55.481 55.300 0.303 0.000 0.988 210 M CB 0.000 32.758 32.600 0.264 0.000 1.302 210 M HN 0.000 nan 8.290 nan 0.000 0.411