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 2qpf_1_G DATA FIRST_RESID 11 DATA SEQUENCE PLMVKVLDAV RGSPAVDVAV KVFKKTSEGS WEPFASGKTA ESGELHGLTT DATA SEQUENCE DEKFVEGVYR VELDTKSYWK TLGISPFHEF ADVVFTANDS GHRHYTIAAL DATA SEQUENCE LSPYSYSTTA VVS 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.167 177.300 -0.221 0.000 1.155 11 P CA 0.000 62.967 63.100 -0.222 0.000 0.800 11 P CB 0.000 31.724 31.700 0.041 0.000 0.726 12 L N 1.531 122.560 121.223 -0.324 0.000 2.504 12 L HA 0.612 4.945 4.340 -0.013 0.000 0.265 12 L C -1.141 175.608 176.870 -0.201 0.000 0.975 12 L CA -0.375 54.274 54.840 -0.317 0.000 0.864 12 L CB 1.510 43.199 42.059 -0.618 0.000 1.212 12 L HN -0.041 nan 8.230 nan 0.000 0.416 13 M N 4.103 123.615 119.600 -0.147 0.000 2.598 13 M HA 0.730 5.202 4.480 -0.013 0.000 0.317 13 M C -1.041 175.161 176.300 -0.163 0.000 1.179 13 M CA -0.975 54.216 55.300 -0.182 0.000 0.936 13 M CB 2.453 34.941 32.600 -0.185 0.000 1.713 13 M HN 0.221 nan 8.290 nan 0.000 0.460 14 V N 1.693 121.488 119.914 -0.198 0.000 2.604 14 V HA 0.554 4.666 4.120 -0.013 0.000 0.305 14 V C -0.730 175.255 176.094 -0.181 0.000 1.043 14 V CA -0.792 61.413 62.300 -0.158 0.000 0.888 14 V CB 2.111 33.854 31.823 -0.134 0.000 0.995 14 V HN 0.758 nan 8.190 nan 0.000 0.429 15 K N 3.227 123.544 120.400 -0.138 0.000 2.397 15 K HA 0.831 5.144 4.320 -0.013 0.000 0.253 15 K C -1.959 174.577 176.600 -0.108 0.000 0.932 15 K CA -0.455 55.758 56.287 -0.124 0.000 0.795 15 K CB 2.229 34.671 32.500 -0.096 0.000 1.159 15 K HN 0.487 nan 8.250 nan 0.000 0.424 16 V N 5.317 125.158 119.914 -0.121 0.000 2.638 16 V HA 0.497 4.610 4.120 -0.013 0.000 0.306 16 V C -0.683 175.333 176.094 -0.129 0.000 1.052 16 V CA -0.904 61.311 62.300 -0.141 0.000 0.885 16 V CB 1.696 33.388 31.823 -0.219 0.000 0.999 16 V HN 0.708 nan 8.190 nan 0.000 0.424 17 L N 2.682 123.849 121.223 -0.094 0.000 2.341 17 L HA 0.666 4.999 4.340 -0.013 0.000 0.267 17 L C -0.894 175.953 176.870 -0.038 0.000 1.009 17 L CA -0.615 54.193 54.840 -0.054 0.000 0.819 17 L CB 2.319 44.373 42.059 -0.008 0.000 1.323 17 L HN 0.563 nan 8.230 nan 0.000 0.425 18 D N 0.921 121.326 120.400 0.009 0.000 2.349 18 D HA 0.374 5.007 4.640 -0.013 0.000 0.232 18 D C 0.369 176.772 176.300 0.171 0.000 1.071 18 D CA -0.286 53.774 54.000 0.101 0.000 0.832 18 D CB 2.248 43.120 40.800 0.120 0.000 1.086 18 D HN 0.612 nan 8.370 nan 0.000 0.504 19 A N 3.316 126.279 122.820 0.238 0.000 2.169 19 A HA 0.025 4.337 4.320 -0.013 0.000 0.212 19 A C 1.889 179.592 177.584 0.199 0.000 1.153 19 A CA 0.474 52.626 52.037 0.192 0.000 0.756 19 A CB 0.155 19.262 19.000 0.178 0.000 0.813 19 A HN 0.482 nan 8.150 nan 0.000 0.471 20 V N -0.289 119.801 119.914 0.293 0.000 2.446 20 V HA -0.093 4.019 4.120 -0.013 0.000 0.244 20 V C 2.386 178.591 176.094 0.186 0.000 1.039 20 V CA 1.649 64.096 62.300 0.245 0.000 1.045 20 V CB -0.557 31.473 31.823 0.345 0.000 0.681 20 V HN 0.506 nan 8.190 nan 0.000 0.459 21 R N 0.100 120.718 120.500 0.196 0.000 2.254 21 R HA 0.248 4.580 4.340 -0.013 0.000 0.195 21 R C 1.391 177.749 176.300 0.097 0.000 0.957 21 R CA 0.677 56.857 56.100 0.134 0.000 1.024 21 R CB 0.184 30.561 30.300 0.129 0.000 0.952 21 R HN 0.540 nan 8.270 nan 0.000 0.484 22 G N 2.330 111.189 108.800 0.099 0.000 2.324 22 G HA2 -0.275 3.677 3.960 -0.013 0.000 0.292 22 G HA3 -0.275 3.677 3.960 -0.013 0.000 0.292 22 G C -0.131 174.802 174.900 0.056 0.000 1.079 22 G CA 0.582 45.724 45.100 0.070 0.000 1.026 22 G HN 0.476 nan 8.290 nan 0.000 0.506 23 S N -1.599 114.136 115.700 0.058 0.000 2.656 23 S HA 0.881 5.344 4.470 -0.013 0.000 0.273 23 S C -3.194 171.421 174.600 0.026 0.000 1.168 23 S CA -1.267 56.958 58.200 0.041 0.000 0.817 23 S CB 2.620 65.849 63.200 0.048 0.000 1.146 23 S HN 0.122 nan 8.310 nan 0.000 0.475 24 P HA 0.377 nan 4.420 nan 0.000 0.269 24 P C -0.999 176.284 177.300 -0.029 0.000 1.215 24 P CA -0.164 62.924 63.100 -0.020 0.000 0.780 24 P CB 0.263 31.952 31.700 -0.018 0.000 0.898 25 A N 3.021 125.769 122.820 -0.119 0.000 2.415 25 A HA 0.397 4.709 4.320 -0.013 0.000 0.309 25 A C -0.063 177.425 177.584 -0.160 0.000 1.356 25 A CA -0.326 51.560 52.037 -0.251 0.000 0.998 25 A CB -0.542 18.061 19.000 -0.662 0.000 1.145 25 A HN 0.351 nan 8.150 nan 0.000 0.545 26 V N 2.634 122.568 119.914 0.033 0.000 2.644 26 V HA 0.294 4.406 4.120 -0.013 0.000 0.295 26 V C 0.359 176.495 176.094 0.069 0.000 1.053 26 V CA -0.212 62.106 62.300 0.029 0.000 0.987 26 V CB 1.020 32.866 31.823 0.039 0.000 1.006 26 V HN 0.962 nan 8.190 nan 0.000 0.472 27 D N 1.138 121.547 120.400 0.015 0.000 2.772 27 D HA -0.139 4.493 4.640 -0.013 0.000 0.233 27 D C -0.172 176.145 176.300 0.028 0.000 1.143 27 D CA 0.681 54.693 54.000 0.019 0.000 0.700 27 D CB -0.971 39.847 40.800 0.030 0.000 1.076 27 D HN 0.311 nan 8.370 nan 0.000 0.430 28 V N 0.113 119.999 119.914 -0.047 0.000 2.455 28 V HA 0.507 4.619 4.120 -0.013 0.000 0.273 28 V C 1.118 177.165 176.094 -0.078 0.000 1.045 28 V CA -0.381 61.858 62.300 -0.101 0.000 0.976 28 V CB 1.377 33.029 31.823 -0.284 0.000 0.993 28 V HN 0.375 nan 8.190 nan 0.000 0.475 29 A N 5.680 128.473 122.820 -0.045 0.000 2.409 29 A HA 0.603 4.916 4.320 -0.013 0.000 0.262 29 A C -0.294 177.251 177.584 -0.065 0.000 1.113 29 A CA -0.203 51.807 52.037 -0.045 0.000 0.790 29 A CB 0.346 19.333 19.000 -0.021 0.000 1.046 29 A HN 0.722 nan 8.150 nan 0.000 0.496 30 V N 3.865 123.732 119.914 -0.080 0.000 2.487 30 V HA 0.386 4.498 4.120 -0.013 0.000 0.298 30 V C -0.142 175.879 176.094 -0.122 0.000 1.028 30 V CA -0.664 61.579 62.300 -0.095 0.000 0.860 30 V CB 1.592 33.356 31.823 -0.099 0.000 0.991 30 V HN 0.910 nan 8.190 nan 0.000 0.427 31 K N 3.496 123.806 120.400 -0.151 0.000 2.292 31 K HA 0.785 5.097 4.320 -0.013 0.000 0.257 31 K C -1.325 175.028 176.600 -0.412 0.000 0.940 31 K CA -0.725 55.375 56.287 -0.312 0.000 0.811 31 K CB 2.601 34.926 32.500 -0.291 0.000 1.120 31 K HN 0.452 nan 8.250 nan 0.000 0.428 32 V N 3.945 123.567 119.914 -0.488 0.000 2.495 32 V HA 0.522 4.634 4.120 -0.013 0.000 0.298 32 V C -0.815 175.031 176.094 -0.413 0.000 1.031 32 V CA -0.825 61.316 62.300 -0.264 0.000 0.871 32 V CB 0.581 32.430 31.823 0.043 0.000 0.988 32 V HN 0.558 nan 8.190 nan 0.000 0.432 33 F N 2.389 122.435 119.950 0.159 0.000 2.593 33 F HA 0.707 5.242 4.527 0.014 0.000 0.320 33 F C 0.005 175.931 175.800 0.210 0.000 1.060 33 F CA -0.914 57.210 58.000 0.206 0.000 0.940 33 F CB 2.112 41.184 39.000 0.120 0.000 1.268 33 F HN 0.340 nan 8.300 nan 0.000 0.475 34 K N 1.873 122.482 120.400 0.350 0.000 2.345 34 K HA 0.374 4.686 4.320 -0.013 0.000 0.255 34 K C -1.015 175.615 176.600 0.049 0.000 0.934 34 K CA -0.818 55.434 56.287 -0.059 0.000 0.801 34 K CB 1.575 33.902 32.500 -0.288 0.000 1.137 34 K HN 0.631 nan 8.250 nan 0.000 0.424 35 K N 2.721 123.060 120.400 -0.101 0.000 2.368 35 K HA 0.065 4.377 4.320 -0.013 0.000 0.282 35 K C -0.210 176.226 176.600 -0.272 0.000 1.035 35 K CA -0.150 55.937 56.287 -0.334 0.000 0.973 35 K CB 0.622 32.791 32.500 -0.552 0.000 0.957 35 K HN 0.809 nan 8.250 nan 0.000 0.474 36 T N 0.424 114.827 114.554 -0.252 0.000 2.824 36 T HA 0.101 4.443 4.350 -0.013 0.000 0.277 36 T C 1.244 175.833 174.700 -0.184 0.000 0.975 36 T CA -0.633 61.364 62.100 -0.172 0.000 0.966 36 T CB 1.362 70.156 68.868 -0.122 0.000 1.054 36 T HN 0.478 nan 8.240 nan 0.000 0.533 37 S N 0.676 116.297 115.700 -0.132 0.000 2.370 37 S HA -0.150 4.312 4.470 -0.013 0.000 0.226 37 S C 1.996 176.522 174.600 -0.124 0.000 1.033 37 S CA 1.649 59.778 58.200 -0.118 0.000 1.011 37 S CB -0.590 62.560 63.200 -0.083 0.000 0.852 37 S HN 0.946 nan 8.310 nan 0.000 0.457 38 E N 0.820 120.949 120.200 -0.119 0.000 2.338 38 E HA 0.107 4.450 4.350 -0.013 0.000 0.197 38 E C 1.132 177.638 176.600 -0.156 0.000 1.007 38 E CA 0.666 56.997 56.400 -0.115 0.000 0.849 38 E CB -0.342 29.302 29.700 -0.092 0.000 0.774 38 E HN 0.478 nan 8.360 nan 0.000 0.506 39 G N 1.074 109.740 108.800 -0.222 0.000 2.145 39 G HA2 -0.234 3.719 3.960 -0.013 0.000 0.176 39 G HA3 -0.234 3.719 3.960 -0.013 0.000 0.176 39 G C 0.061 174.696 174.900 -0.442 0.000 1.013 39 G CA 0.126 45.036 45.100 -0.316 0.000 0.689 39 G HN 0.597 nan 8.290 nan 0.000 0.506 40 S N -1.029 114.425 115.700 -0.409 0.000 2.648 40 S HA 0.794 5.257 4.470 -0.013 0.000 0.305 40 S C -0.429 173.894 174.600 -0.462 0.000 1.094 40 S CA -1.057 56.887 58.200 -0.427 0.000 0.983 40 S CB 1.493 64.582 63.200 -0.185 0.000 1.101 40 S HN 0.533 nan 8.310 nan 0.000 0.514 41 W N 1.472 122.712 121.300 -0.099 0.000 2.316 41 W HA 0.438 5.080 4.660 -0.030 0.000 0.308 41 W C 0.291 176.811 176.519 0.003 0.000 1.106 41 W CA -0.546 56.744 57.345 -0.091 0.000 1.262 41 W CB 0.630 29.921 29.460 -0.282 0.000 1.233 41 W HN 0.778 nan 8.180 nan 0.000 0.447 42 E N 3.361 123.751 120.200 0.317 0.000 2.191 42 E HA 0.503 4.845 4.350 -0.013 0.000 0.274 42 E C -2.580 174.304 176.600 0.472 0.000 0.948 42 E CA -2.671 53.913 56.400 0.307 0.000 0.802 42 E CB 1.379 31.187 29.700 0.179 0.000 1.137 42 E HN 0.036 nan 8.360 nan 0.000 0.397 43 P HA -0.069 nan 4.420 nan 0.000 0.262 43 P C -1.127 176.307 177.300 0.223 0.000 1.182 43 P CA 0.207 63.466 63.100 0.265 0.000 0.761 43 P CB 0.207 31.997 31.700 0.151 0.000 0.795 44 F N 3.333 123.270 119.950 -0.022 0.000 2.549 44 F HA 0.570 5.087 4.527 -0.017 0.000 0.275 44 F C 0.291 176.084 175.800 -0.011 0.000 0.990 44 F CA 0.630 58.662 58.000 0.053 0.000 1.274 44 F CB 0.337 39.450 39.000 0.189 0.000 1.064 44 F HN 0.376 nan 8.300 nan 0.000 0.715 45 A N -0.439 122.350 122.820 -0.051 0.000 2.601 45 A HA 0.666 4.979 4.320 -0.013 0.000 0.291 45 A C -1.201 176.290 177.584 -0.155 0.000 1.075 45 A CA 0.056 52.005 52.037 -0.147 0.000 0.671 45 A CB 0.693 19.620 19.000 -0.122 0.000 1.277 45 A HN 0.460 nan 8.150 nan 0.000 0.417 46 S N -0.728 114.889 115.700 -0.138 0.000 2.570 46 S HA 0.964 5.426 4.470 -0.013 0.000 0.270 46 S C -0.249 174.291 174.600 -0.100 0.000 1.149 46 S CA -0.022 58.098 58.200 -0.133 0.000 0.837 46 S CB 1.308 64.429 63.200 -0.132 0.000 1.124 46 S HN 2.647 nan 8.310 nan 0.000 0.465 47 G N 0.709 109.455 108.800 -0.090 0.000 2.428 47 G HA2 0.601 4.553 3.960 -0.013 0.000 0.304 47 G HA3 0.601 4.553 3.960 -0.013 0.000 0.304 47 G C -2.332 172.527 174.900 -0.069 0.000 1.303 47 G CA -0.954 44.102 45.100 -0.073 0.000 0.825 47 G HN 0.752 nan 8.290 nan 0.000 0.484 48 K N 0.120 120.485 120.400 -0.059 0.000 2.426 48 K HA 0.612 4.924 4.320 -0.013 0.000 0.251 48 K C -0.254 176.309 176.600 -0.062 0.000 0.941 48 K CA -0.759 55.494 56.287 -0.057 0.000 0.808 48 K CB 2.184 34.661 32.500 -0.038 0.000 1.265 48 K HN 0.762 nan 8.250 nan 0.000 0.432 49 T N -0.511 113.998 114.554 -0.076 0.000 2.916 49 T HA 0.391 4.733 4.350 -0.013 0.000 0.303 49 T C 0.526 175.196 174.700 -0.050 0.000 1.025 49 T CA -0.809 61.242 62.100 -0.082 0.000 1.142 49 T CB 1.108 69.906 68.868 -0.116 0.000 0.947 49 T HN 0.598 nan 8.240 nan 0.000 0.544 50 A N 2.447 125.245 122.820 -0.036 0.000 2.260 50 A HA 0.347 4.660 4.320 -0.013 0.000 0.278 50 A C 1.666 179.243 177.584 -0.012 0.000 1.269 50 A CA -0.603 51.427 52.037 -0.012 0.000 0.824 50 A CB -0.063 18.944 19.000 0.011 0.000 1.238 50 A HN 0.920 nan 8.150 nan 0.000 0.507 51 E N 0.102 120.301 120.200 -0.002 0.000 2.171 51 E HA -0.182 4.161 4.350 -0.013 0.000 0.197 51 E C 2.129 178.729 176.600 -0.001 0.000 0.997 51 E CA 1.786 58.186 56.400 0.001 0.000 0.810 51 E CB -0.356 29.346 29.700 0.003 0.000 0.738 51 E HN 0.739 nan 8.360 nan 0.000 0.467 52 S N -0.816 114.884 115.700 0.001 0.000 2.561 52 S HA 0.106 4.568 4.470 -0.013 0.000 0.225 52 S C 1.627 176.215 174.600 -0.020 0.000 0.977 52 S CA 0.752 58.953 58.200 0.001 0.000 0.926 52 S CB 0.193 63.407 63.200 0.023 0.000 0.769 52 S HN 0.349 nan 8.310 nan 0.000 0.533 53 G N 0.402 109.179 108.800 -0.039 0.000 2.159 53 G HA2 -0.229 3.724 3.960 -0.013 0.000 0.256 53 G HA3 -0.229 3.724 3.960 -0.013 0.000 0.256 53 G C -0.271 174.568 174.900 -0.101 0.000 0.977 53 G CA 0.243 45.298 45.100 -0.076 0.000 0.652 53 G HN 0.621 nan 8.290 nan 0.000 0.531 54 E N -0.847 119.297 120.200 -0.093 0.000 2.221 54 E HA 0.698 5.040 4.350 -0.013 0.000 0.268 54 E C -0.904 175.580 176.600 -0.194 0.000 0.933 54 E CA -1.066 55.230 56.400 -0.174 0.000 0.809 54 E CB 2.269 31.859 29.700 -0.182 0.000 1.190 54 E HN 0.200 nan 8.360 nan 0.000 0.406 55 L N 2.933 123.979 121.223 -0.295 0.000 2.372 55 L HA 0.312 4.644 4.340 -0.013 0.000 0.273 55 L C -1.238 175.439 176.870 -0.322 0.000 0.989 55 L CA -0.297 54.410 54.840 -0.222 0.000 0.841 55 L CB 0.712 42.677 42.059 -0.157 0.000 1.225 55 L HN 0.555 nan 8.230 nan 0.000 0.414 56 H N 3.166 122.191 119.070 -0.075 0.000 2.615 56 H HA 0.534 5.083 4.556 -0.012 0.000 0.346 56 H C 0.676 175.951 175.328 -0.087 0.000 1.200 56 H CA -0.064 55.934 56.048 -0.084 0.000 1.264 56 H CB 1.819 31.536 29.762 -0.075 0.000 1.699 56 H HN 0.794 nan 8.280 nan 0.000 0.567 57 G N 0.968 109.795 108.800 0.044 0.000 2.198 57 G HA2 -0.264 3.688 3.960 -0.013 0.000 0.260 57 G HA3 -0.264 3.688 3.960 -0.013 0.000 0.260 57 G C 1.036 175.903 174.900 -0.056 0.000 1.025 57 G CA 0.637 45.726 45.100 -0.019 0.000 0.769 57 G HN 0.530 nan 8.290 nan 0.000 0.507 58 L N -1.286 119.889 121.223 -0.080 0.000 2.056 58 L HA 0.164 4.497 4.340 -0.013 0.000 0.207 58 L C 1.761 178.568 176.870 -0.104 0.000 1.078 58 L CA 1.967 56.749 54.840 -0.095 0.000 0.749 58 L CB -0.142 41.855 42.059 -0.102 0.000 0.901 58 L HN 0.505 nan 8.230 nan 0.000 0.433 59 T N -2.278 112.217 114.554 -0.098 0.000 2.671 59 T HA 0.447 4.790 4.350 -0.013 0.000 0.300 59 T C -0.872 173.809 174.700 -0.032 0.000 1.238 59 T CA -0.136 61.928 62.100 -0.059 0.000 1.020 59 T CB 1.684 70.600 68.868 0.079 0.000 1.503 59 T HN 0.190 nan 8.240 nan 0.000 0.497 60 T N -0.916 113.667 114.554 0.048 0.000 2.888 60 T HA 0.498 4.840 4.350 -0.013 0.000 0.288 60 T C 0.220 175.020 174.700 0.166 0.000 1.063 60 T CA -0.665 61.470 62.100 0.058 0.000 1.010 60 T CB 1.400 70.287 68.868 0.032 0.000 1.214 60 T HN 0.453 nan 8.240 nan 0.000 0.533 61 D N 0.171 120.635 120.400 0.106 0.000 2.264 61 D HA -0.041 4.591 4.640 -0.013 0.000 0.208 61 D C 1.589 177.922 176.300 0.055 0.000 0.966 61 D CA 0.986 55.020 54.000 0.056 0.000 0.864 61 D CB 0.142 40.853 40.800 -0.150 0.000 0.933 61 D HN 0.605 nan 8.370 nan 0.000 0.499 62 E N 0.762 121.015 120.200 0.087 0.000 2.047 62 E HA -0.088 4.254 4.350 -0.013 0.000 0.191 62 E C 1.954 178.675 176.600 0.202 0.000 0.987 62 E CA 1.018 57.487 56.400 0.115 0.000 0.799 62 E CB 0.066 29.811 29.700 0.076 0.000 0.752 62 E HN 0.206 nan 8.360 nan 0.000 0.449 63 K N -0.675 119.874 120.400 0.248 0.000 2.262 63 K HA 0.060 4.372 4.320 -0.013 0.000 0.200 63 K C 0.256 177.239 176.600 0.638 0.000 1.049 63 K CA -0.061 56.432 56.287 0.343 0.000 0.979 63 K CB 0.144 32.761 32.500 0.195 0.000 0.773 63 K HN 0.056 nan 8.250 nan 0.000 0.474 64 F N 3.579 123.797 119.950 0.447 0.000 2.661 64 F HA 0.054 4.572 4.527 -0.015 0.000 0.356 64 F C 0.153 176.199 175.800 0.411 0.000 1.244 64 F CA -1.259 57.005 58.000 0.441 0.000 1.290 64 F CB -0.450 38.724 39.000 0.290 0.000 1.677 64 F HN -0.284 nan 8.300 nan 0.000 0.649 65 V N 1.149 121.182 119.914 0.199 0.000 3.369 65 V HA 0.406 4.518 4.120 -0.013 0.000 0.309 65 V C 0.415 176.429 176.094 -0.132 0.000 1.069 65 V CA -1.153 61.185 62.300 0.064 0.000 1.042 65 V CB 0.950 32.830 31.823 0.096 0.000 1.192 65 V HN 0.481 nan 8.190 nan 0.000 0.447 66 E N 0.303 120.413 120.200 -0.150 0.000 2.465 66 E HA 0.445 4.788 4.350 -0.013 0.000 0.260 66 E C 0.098 176.566 176.600 -0.220 0.000 0.980 66 E CA 0.912 57.209 56.400 -0.172 0.000 0.927 66 E CB -0.043 29.576 29.700 -0.135 0.000 0.934 66 E HN 1.273 nan 8.360 nan 0.000 0.459 67 G N 1.659 110.293 108.800 -0.277 0.000 2.313 67 G HA2 0.181 4.134 3.960 -0.013 0.000 0.296 67 G HA3 0.181 4.134 3.960 -0.013 0.000 0.296 67 G C -1.468 173.170 174.900 -0.437 0.000 1.356 67 G CA -0.687 44.173 45.100 -0.400 0.000 0.833 67 G HN 0.442 nan 8.290 nan 0.000 0.552 68 V N 0.863 120.525 119.914 -0.421 0.000 2.407 68 V HA 0.561 4.674 4.120 -0.013 0.000 0.278 68 V C -0.704 175.152 176.094 -0.396 0.000 1.037 68 V CA -0.255 61.867 62.300 -0.295 0.000 0.900 68 V CB 0.485 32.239 31.823 -0.115 0.000 0.983 68 V HN 0.567 nan 8.190 nan 0.000 0.459 69 Y N 3.648 123.697 120.300 -0.419 0.000 2.487 69 Y HA 0.695 5.239 4.550 -0.010 0.000 0.337 69 Y C 0.365 176.018 175.900 -0.410 0.000 1.076 69 Y CA -0.823 57.005 58.100 -0.454 0.000 1.115 69 Y CB 1.887 39.881 38.460 -0.776 0.000 1.235 69 Y HN 0.459 nan 8.280 nan 0.000 0.468 70 R N 1.555 122.029 120.500 -0.044 0.000 2.483 70 R HA 0.667 5.000 4.340 -0.013 0.000 0.303 70 R C -2.289 174.035 176.300 0.040 0.000 0.987 70 R CA -0.536 55.475 56.100 -0.148 0.000 0.881 70 R CB 1.192 31.134 30.300 -0.596 0.000 1.177 70 R HN 0.554 nan 8.270 nan 0.000 0.451 71 V N 4.214 124.173 119.914 0.075 0.000 2.347 71 V HA 0.300 4.412 4.120 -0.013 0.000 0.280 71 V C -0.237 175.869 176.094 0.020 0.000 1.021 71 V CA -0.534 61.808 62.300 0.069 0.000 0.847 71 V CB 1.414 33.317 31.823 0.135 0.000 0.990 71 V HN 0.736 nan 8.190 nan 0.000 0.444 72 E N 5.355 125.547 120.200 -0.012 0.000 2.145 72 E HA 0.519 4.861 4.350 -0.013 0.000 0.270 72 E C -1.354 175.213 176.600 -0.055 0.000 0.906 72 E CA -0.657 55.716 56.400 -0.045 0.000 0.761 72 E CB 1.374 31.022 29.700 -0.088 0.000 1.116 72 E HN 0.621 nan 8.360 nan 0.000 0.408 73 L N 3.753 124.942 121.223 -0.056 0.000 2.275 73 L HA 0.260 4.592 4.340 -0.013 0.000 0.288 73 L C 0.267 177.127 176.870 -0.016 0.000 1.046 73 L CA -0.756 54.039 54.840 -0.074 0.000 0.805 73 L CB 1.002 42.981 42.059 -0.132 0.000 1.193 73 L HN 0.512 nan 8.230 nan 0.000 0.426 74 D N 1.900 122.297 120.400 -0.006 0.000 2.600 74 D HA -0.006 4.627 4.640 -0.013 0.000 0.226 74 D C 1.465 177.804 176.300 0.064 0.000 1.119 74 D CA -0.067 53.968 54.000 0.060 0.000 1.051 74 D CB 0.597 41.425 40.800 0.046 0.000 1.106 74 D HN 0.671 nan 8.370 nan 0.000 0.491 75 T N -0.427 114.173 114.554 0.076 0.000 2.867 75 T HA -0.167 4.175 4.350 -0.013 0.000 0.268 75 T C 1.797 176.650 174.700 0.255 0.000 1.057 75 T CA 0.807 62.969 62.100 0.103 0.000 1.136 75 T CB 0.073 69.022 68.868 0.134 0.000 0.874 75 T HN 0.251 nan 8.240 nan 0.000 0.466 76 K N 1.067 121.606 120.400 0.231 0.000 2.002 76 K HA -0.061 4.251 4.320 -0.013 0.000 0.209 76 K C 2.606 179.319 176.600 0.187 0.000 1.048 76 K CA 1.496 57.917 56.287 0.224 0.000 0.930 76 K CB -0.328 32.258 32.500 0.143 0.000 0.714 76 K HN 0.324 nan 8.250 nan 0.000 0.438 77 S N 0.043 115.824 115.700 0.135 0.000 2.399 77 S HA -0.171 4.292 4.470 -0.013 0.000 0.231 77 S C 1.566 176.211 174.600 0.075 0.000 1.022 77 S CA 1.198 59.453 58.200 0.092 0.000 0.983 77 S CB -0.435 62.807 63.200 0.070 0.000 0.803 77 S HN 0.418 nan 8.310 nan 0.000 0.480 78 Y N 0.759 121.021 120.300 -0.064 0.000 2.145 78 Y HA -0.182 4.360 4.550 -0.014 0.000 0.286 78 Y C 1.847 177.639 175.900 -0.181 0.000 1.145 78 Y CA 1.335 59.318 58.100 -0.196 0.000 1.148 78 Y CB -0.539 37.692 38.460 -0.381 0.000 0.981 78 Y HN 0.275 nan 8.280 nan 0.000 0.507 79 W N 0.659 121.964 121.300 0.008 0.000 2.381 79 W HA -0.086 4.565 4.660 -0.015 0.000 0.301 79 W C 2.416 178.876 176.519 -0.097 0.000 1.205 79 W CA 1.200 58.499 57.345 -0.076 0.000 1.285 79 W CB -0.175 29.318 29.460 0.055 0.000 1.133 79 W HN -0.118 nan 8.180 nan 0.000 0.521 80 K N -0.368 120.134 120.400 0.170 0.000 2.147 80 K HA -0.105 4.207 4.320 -0.013 0.000 0.205 80 K C 1.760 178.372 176.600 0.020 0.000 1.049 80 K CA 1.736 58.074 56.287 0.086 0.000 0.936 80 K CB -0.454 32.089 32.500 0.072 0.000 0.722 80 K HN 0.028 nan 8.250 nan 0.000 0.446 81 T N 1.449 115.981 114.554 -0.036 0.000 2.881 81 T HA -0.067 4.275 4.350 -0.013 0.000 0.270 81 T C 1.404 176.050 174.700 -0.091 0.000 1.068 81 T CA 0.891 62.946 62.100 -0.075 0.000 1.131 81 T CB -0.016 68.780 68.868 -0.120 0.000 0.871 81 T HN 0.151 nan 8.240 nan 0.000 0.479 82 L N 0.398 121.554 121.223 -0.112 0.000 2.611 82 L HA 0.329 4.661 4.340 -0.013 0.000 0.229 82 L C 1.778 178.661 176.870 0.021 0.000 1.137 82 L CA 0.097 54.898 54.840 -0.066 0.000 0.901 82 L CB -0.462 41.539 42.059 -0.098 0.000 1.098 82 L HN 0.433 nan 8.230 nan 0.000 0.456 83 G N 1.220 110.037 108.800 0.029 0.000 2.147 83 G HA2 -0.278 3.674 3.960 -0.013 0.000 0.244 83 G HA3 -0.278 3.674 3.960 -0.013 0.000 0.244 83 G C 0.054 174.992 174.900 0.063 0.000 1.005 83 G CA -0.033 45.092 45.100 0.041 0.000 0.713 83 G HN 0.340 nan 8.290 nan 0.000 0.515 84 I N 1.539 122.172 120.570 0.105 0.000 2.433 84 I HA 0.414 4.576 4.170 -0.013 0.000 0.292 84 I C 0.529 176.694 176.117 0.080 0.000 1.001 84 I CA -0.746 60.611 61.300 0.096 0.000 1.119 84 I CB 2.086 40.168 38.000 0.137 0.000 1.289 84 I HN 0.217 nan 8.210 nan 0.000 0.438 85 S N 7.066 122.777 115.700 0.019 0.000 2.400 85 S HA 0.481 4.944 4.470 -0.013 0.000 0.295 85 S C -2.200 172.326 174.600 -0.124 0.000 1.113 85 S CA -1.133 57.060 58.200 -0.012 0.000 1.064 85 S CB 0.230 63.429 63.200 -0.001 0.000 0.990 85 S HN 0.388 nan 8.310 nan 0.000 0.502 86 P HA 0.353 nan 4.420 nan 0.000 0.280 86 P C 0.258 177.343 177.300 -0.359 0.000 1.272 86 P CA -0.856 62.060 63.100 -0.307 0.000 0.819 86 P CB 0.761 32.446 31.700 -0.025 0.000 1.122 87 F N 0.264 119.810 119.950 -0.674 0.000 2.147 87 F HA 0.051 4.572 4.527 -0.011 0.000 0.291 87 F C 1.012 176.558 175.800 -0.422 0.000 1.093 87 F CA 0.961 58.563 58.000 -0.663 0.000 1.263 87 F CB -0.653 37.837 39.000 -0.849 0.000 1.036 87 F HN 0.287 nan 8.300 nan 0.000 0.481 88 H N 0.509 119.556 119.070 -0.038 0.000 2.562 88 H HA 0.144 4.691 4.556 -0.014 0.000 0.352 88 H C 1.215 176.435 175.328 -0.180 0.000 1.125 88 H CA -0.102 55.888 56.048 -0.097 0.000 1.379 88 H CB 0.670 30.511 29.762 0.131 0.000 1.464 88 H HN 0.052 nan 8.280 nan 0.000 0.563 89 E N 1.680 121.736 120.200 -0.240 0.000 2.152 89 E HA -0.020 4.322 4.350 -0.013 0.000 0.192 89 E C -0.266 176.285 176.600 -0.082 0.000 0.983 89 E CA 0.913 57.160 56.400 -0.256 0.000 0.818 89 E CB 0.139 29.565 29.700 -0.456 0.000 0.758 89 E HN 0.518 nan 8.360 nan 0.000 0.467 90 F N -2.638 117.353 119.950 0.068 0.000 2.900 90 F HA 0.632 5.151 4.527 -0.014 0.000 0.321 90 F C -1.586 174.147 175.800 -0.112 0.000 1.160 90 F CA -1.743 56.253 58.000 -0.008 0.000 0.890 90 F CB 0.790 39.778 39.000 -0.020 0.000 1.334 90 F HN -0.231 nan 8.300 nan 0.000 0.459 91 A N 1.281 124.115 122.820 0.024 0.000 2.310 91 A HA 0.705 5.018 4.320 -0.013 0.000 0.304 91 A C -1.660 175.885 177.584 -0.066 0.000 1.231 91 A CA -0.347 51.471 52.037 -0.366 0.000 0.799 91 A CB 0.320 18.698 19.000 -1.036 0.000 1.162 91 A HN 0.887 nan 8.150 nan 0.000 0.486 92 D N 0.563 121.017 120.400 0.090 0.000 2.350 92 D HA 0.608 5.241 4.640 -0.013 0.000 0.238 92 D C -0.827 175.530 176.300 0.095 0.000 0.989 92 D CA -0.680 53.363 54.000 0.073 0.000 0.921 92 D CB 1.744 42.573 40.800 0.048 0.000 1.297 92 D HN 0.213 nan 8.370 nan 0.000 0.490 93 V N 0.924 120.897 119.914 0.097 0.000 2.483 93 V HA 0.493 4.605 4.120 -0.013 0.000 0.297 93 V C -0.549 175.679 176.094 0.222 0.000 1.027 93 V CA -0.860 61.545 62.300 0.174 0.000 0.855 93 V CB 1.619 33.552 31.823 0.183 0.000 0.995 93 V HN 0.606 nan 8.190 nan 0.000 0.424 94 V N 6.174 126.216 119.914 0.214 0.000 2.448 94 V HA 0.763 4.875 4.120 -0.013 0.000 0.295 94 V C -0.606 175.660 176.094 0.287 0.000 1.025 94 V CA -0.541 61.849 62.300 0.150 0.000 0.859 94 V CB 1.294 33.160 31.823 0.072 0.000 0.988 94 V HN 0.854 nan 8.190 nan 0.000 0.431 95 F N 0.817 120.822 119.950 0.092 0.000 2.678 95 F HA 0.714 5.236 4.527 -0.007 0.000 0.308 95 F C -0.416 175.421 175.800 0.063 0.000 1.118 95 F CA -0.854 57.185 58.000 0.065 0.000 0.959 95 F CB 1.174 40.191 39.000 0.028 0.000 1.305 95 F HN 0.258 nan 8.300 nan 0.000 0.443 96 T N 2.349 116.999 114.554 0.159 0.000 2.832 96 T HA 0.694 5.036 4.350 -0.013 0.000 0.296 96 T C -0.159 174.632 174.700 0.151 0.000 0.968 96 T CA 0.096 62.229 62.100 0.056 0.000 1.107 96 T CB 1.003 69.901 68.868 0.050 0.000 0.916 96 T HN 0.936 nan 8.240 nan 0.000 0.517 97 A N 3.421 126.265 122.820 0.039 0.000 2.365 97 A HA 0.684 4.997 4.320 -0.013 0.000 0.318 97 A C 0.379 177.953 177.584 -0.016 0.000 1.091 97 A CA -0.904 51.131 52.037 -0.002 0.000 0.763 97 A CB 0.550 19.465 19.000 -0.143 0.000 1.248 97 A HN 0.788 nan 8.150 nan 0.000 0.442 98 N N 0.980 119.761 118.700 0.135 0.000 2.747 98 N HA -0.154 4.578 4.740 -0.013 0.000 0.249 98 N C 0.198 175.684 175.510 -0.040 0.000 1.107 98 N CA 1.336 54.409 53.050 0.039 0.000 0.707 98 N CB -0.779 37.632 38.487 -0.126 0.000 1.054 98 N HN 0.925 nan 8.380 nan 0.000 0.555 99 D N -1.169 119.240 120.400 0.014 0.000 2.340 99 D HA 0.006 4.638 4.640 -0.013 0.000 0.220 99 D C 0.685 176.982 176.300 -0.005 0.000 1.039 99 D CA 0.634 54.627 54.000 -0.011 0.000 0.866 99 D CB -0.045 40.758 40.800 0.005 0.000 0.913 99 D HN 0.304 nan 8.370 nan 0.000 0.523 100 S N -0.714 114.992 115.700 0.010 0.000 2.835 100 S HA 0.540 5.003 4.470 -0.013 0.000 0.248 100 S C 0.600 175.196 174.600 -0.006 0.000 1.070 100 S CA 0.006 58.208 58.200 0.004 0.000 1.090 100 S CB 0.345 63.557 63.200 0.020 0.000 0.978 100 S HN 0.573 nan 8.310 nan 0.000 0.510 101 G N 1.246 110.020 108.800 -0.044 0.000 2.663 101 G HA2 -0.046 3.907 3.960 -0.013 0.000 0.686 101 G HA3 -0.046 3.907 3.960 -0.013 0.000 0.686 101 G C -0.958 173.912 174.900 -0.050 0.000 1.288 101 G CA -1.075 43.985 45.100 -0.066 0.000 0.836 101 G HN 0.507 nan 8.290 nan 0.000 0.584 102 H N 1.386 120.495 119.070 0.065 0.000 2.886 102 H HA 0.364 4.912 4.556 -0.013 0.000 0.329 102 H C 1.039 176.397 175.328 0.050 0.000 1.044 102 H CA 0.426 56.539 56.048 0.109 0.000 1.456 102 H CB 0.647 30.483 29.762 0.123 0.000 1.464 102 H HN 0.432 nan 8.280 nan 0.000 0.573 103 R N 1.559 122.200 120.500 0.236 0.000 2.912 103 R HA 0.308 4.640 4.340 -0.013 0.000 0.262 103 R C -0.569 175.747 176.300 0.026 0.000 1.057 103 R CA -1.020 55.036 56.100 -0.073 0.000 0.981 103 R CB 1.480 31.597 30.300 -0.306 0.000 1.201 103 R HN 0.633 nan 8.270 nan 0.000 0.484 104 H N 0.725 119.666 119.070 -0.215 0.000 2.458 104 H HA 0.407 4.955 4.556 -0.013 0.000 0.330 104 H C -0.681 174.420 175.328 -0.379 0.000 1.111 104 H CA -0.212 55.754 56.048 -0.136 0.000 1.245 104 H CB 0.755 30.476 29.762 -0.068 0.000 1.456 104 H HN 0.352 nan 8.280 nan 0.000 0.488 105 Y N 0.307 120.683 120.300 0.128 0.000 2.409 105 Y HA 0.361 4.906 4.550 -0.009 0.000 0.343 105 Y C 0.298 176.152 175.900 -0.077 0.000 0.973 105 Y CA -0.649 57.453 58.100 0.003 0.000 1.064 105 Y CB 1.945 40.395 38.460 -0.017 0.000 1.207 105 Y HN 0.422 nan 8.280 nan 0.000 0.452 106 T N 4.890 119.469 114.554 0.041 0.000 2.792 106 T HA 0.493 4.835 4.350 -0.013 0.000 0.280 106 T C -0.656 174.012 174.700 -0.054 0.000 0.990 106 T CA -0.560 61.523 62.100 -0.028 0.000 0.960 106 T CB 0.588 69.435 68.868 -0.036 0.000 0.939 106 T HN 0.269 nan 8.240 nan 0.000 0.439 107 I N 3.338 123.860 120.570 -0.080 0.000 2.307 107 I HA 0.507 4.669 4.170 -0.013 0.000 0.289 107 I C 0.551 176.628 176.117 -0.067 0.000 1.021 107 I CA -0.876 60.373 61.300 -0.085 0.000 1.224 107 I CB 0.333 38.283 38.000 -0.083 0.000 1.376 107 I HN 0.660 nan 8.210 nan 0.000 0.470 108 A N 5.641 128.433 122.820 -0.048 0.000 2.306 108 A HA 0.915 5.227 4.320 -0.013 0.000 0.314 108 A C -0.170 177.402 177.584 -0.020 0.000 1.164 108 A CA -0.412 51.601 52.037 -0.040 0.000 0.822 108 A CB 1.215 20.198 19.000 -0.028 0.000 1.130 108 A HN 0.827 nan 8.150 nan 0.000 0.496 109 A N 1.197 124.002 122.820 -0.026 0.000 2.486 109 A HA 0.666 4.978 4.320 -0.013 0.000 0.300 109 A C -1.437 176.151 177.584 0.007 0.000 1.048 109 A CA -0.403 51.635 52.037 0.002 0.000 0.696 109 A CB 1.296 20.276 19.000 -0.032 0.000 1.278 109 A HN 1.592 nan 8.150 nan 0.000 0.405 110 L N 2.595 123.857 121.223 0.064 0.000 2.325 110 L HA 0.725 5.057 4.340 -0.013 0.000 0.281 110 L C -1.389 175.575 176.870 0.158 0.000 1.004 110 L CA -0.277 54.612 54.840 0.082 0.000 0.823 110 L CB 1.153 43.261 42.059 0.081 0.000 1.236 110 L HN 0.616 nan 8.230 nan 0.000 0.415 111 L N 4.493 125.822 121.223 0.177 0.000 2.322 111 L HA 0.684 5.016 4.340 -0.013 0.000 0.281 111 L C -0.144 177.064 176.870 0.564 0.000 1.014 111 L CA -0.341 54.708 54.840 0.349 0.000 0.815 111 L CB 1.710 43.899 42.059 0.217 0.000 1.247 111 L HN 0.625 nan 8.230 nan 0.000 0.421 112 S N 2.188 118.206 115.700 0.531 0.000 2.634 112 S HA 0.478 4.941 4.470 -0.013 0.000 0.296 112 S C -2.020 172.593 174.600 0.021 0.000 1.104 112 S CA -1.082 57.318 58.200 0.334 0.000 0.920 112 S CB 2.295 65.598 63.200 0.172 0.000 1.111 112 S HN 0.362 nan 8.310 nan 0.000 0.493 113 P HA -0.065 nan 4.420 nan 0.000 0.216 113 P C 0.110 177.232 177.300 -0.297 0.000 1.150 113 P CA 1.446 64.022 63.100 -0.873 0.000 0.837 113 P CB 0.029 31.318 31.700 -0.685 0.000 0.786 114 Y N -2.086 118.164 120.300 -0.083 0.000 2.584 114 Y HA 0.444 4.987 4.550 -0.011 0.000 0.254 114 Y C 0.742 176.712 175.900 0.117 0.000 1.177 114 Y CA -0.094 57.998 58.100 -0.014 0.000 1.216 114 Y CB 0.596 38.956 38.460 -0.168 0.000 1.172 114 Y HN -0.166 nan 8.280 nan 0.000 0.529 115 S N 0.046 115.943 115.700 0.328 0.000 2.537 115 S HA 0.654 5.116 4.470 -0.013 0.000 0.270 115 S C -1.723 173.048 174.600 0.286 0.000 1.142 115 S CA -0.524 57.816 58.200 0.233 0.000 0.870 115 S CB 0.842 64.109 63.200 0.111 0.000 1.112 115 S HN 0.197 nan 8.310 nan 0.000 0.466 116 Y N 0.251 120.591 120.300 0.067 0.000 2.571 116 Y HA 0.823 5.364 4.550 -0.014 0.000 0.341 116 Y C -0.641 175.270 175.900 0.018 0.000 1.076 116 Y CA -0.940 57.186 58.100 0.043 0.000 1.029 116 Y CB 1.009 39.471 38.460 0.003 0.000 1.308 116 Y HN 0.605 nan 8.280 nan 0.000 0.461 117 S N 0.858 116.667 115.700 0.181 0.000 2.566 117 S HA 0.829 5.291 4.470 -0.013 0.000 0.298 117 S C -0.991 173.710 174.600 0.168 0.000 1.083 117 S CA -0.612 57.650 58.200 0.102 0.000 0.978 117 S CB 1.988 65.219 63.200 0.052 0.000 1.073 117 S HN 1.044 nan 8.310 nan 0.000 0.491 118 T N 1.292 115.923 114.554 0.129 0.000 2.952 118 T HA 0.697 5.040 4.350 -0.013 0.000 0.305 118 T C -1.308 173.423 174.700 0.052 0.000 1.064 118 T CA -0.246 61.915 62.100 0.101 0.000 1.008 118 T CB 1.570 70.520 68.868 0.136 0.000 1.078 118 T HN 0.812 nan 8.240 nan 0.000 0.459 119 T N 2.842 117.410 114.554 0.023 0.000 2.900 119 T HA 0.779 5.121 4.350 -0.013 0.000 0.295 119 T C -0.771 173.918 174.700 -0.019 0.000 1.044 119 T CA -0.684 61.420 62.100 0.006 0.000 0.995 119 T CB 1.658 70.530 68.868 0.006 0.000 1.072 119 T HN 0.847 nan 8.240 nan 0.000 0.473 120 A N 2.005 124.810 122.820 -0.025 0.000 2.304 120 A HA 0.738 5.050 4.320 -0.013 0.000 0.323 120 A C -0.498 177.077 177.584 -0.016 0.000 1.195 120 A CA -0.623 51.387 52.037 -0.046 0.000 0.826 120 A CB 0.618 19.574 19.000 -0.074 0.000 1.184 120 A HN 0.680 nan 8.150 nan 0.000 0.496 121 V N 3.603 123.508 119.914 -0.016 0.000 2.347 121 V HA 0.394 4.506 4.120 -0.013 0.000 0.280 121 V C -0.319 175.755 176.094 -0.034 0.000 1.021 121 V CA -0.453 61.837 62.300 -0.017 0.000 0.847 121 V CB 1.179 32.991 31.823 -0.019 0.000 0.990 121 V HN 0.607 nan 8.190 nan 0.000 0.444 122 V N 4.844 124.722 119.914 -0.060 0.000 2.384 122 V HA 0.694 4.807 4.120 -0.013 0.000 0.287 122 V C 0.268 176.265 176.094 -0.162 0.000 1.020 122 V CA -0.180 62.010 62.300 -0.184 0.000 0.850 122 V CB 1.686 33.435 31.823 -0.123 0.000 0.987 122 V HN 1.012 nan 8.190 nan 0.000 0.436 123 S N 0.000 115.578 115.700 -0.204 0.000 2.498 123 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 123 S CA 0.000 58.117 58.200 -0.139 0.000 1.107 123 S CB 0.000 63.158 63.200 -0.069 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517