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 1sn5_1_D DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKILDA VKGTPAGSVA LKVSQKTADG GWTQIATGVT DATGEIHNLI DATA SEQUENCE TEQQFPAGVY RVEFDTKAYW TNQGSTPFHE VAEVVFDAHP EGHRHYTLAL DATA SEQUENCE LLSPFSYTTT AVVS 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.865 174.990 -0.209 0.000 1.270 10 C CA 0.000 58.954 59.018 -0.106 0.000 1.963 10 C CB 0.000 27.662 27.740 -0.131 0.000 2.134 11 P HA 0.038 nan 4.420 nan 0.000 0.229 11 P C 0.189 177.479 177.300 -0.017 0.000 1.160 11 P CA 0.658 63.841 63.100 0.137 0.000 0.777 11 P CB 0.452 32.337 31.700 0.308 0.000 0.814 12 L N -0.264 120.796 121.223 -0.273 0.000 2.377 12 L HA 0.467 4.807 4.340 -0.000 0.000 0.270 12 L C -0.742 176.011 176.870 -0.196 0.000 0.991 12 L CA -0.627 54.028 54.840 -0.309 0.000 0.851 12 L CB 0.607 42.266 42.059 -0.667 0.000 1.218 12 L HN -0.225 nan 8.230 nan 0.000 0.420 13 M N 4.478 124.008 119.600 -0.117 0.000 2.644 13 M HA 0.772 5.252 4.480 -0.000 0.000 0.316 13 M C -0.673 175.588 176.300 -0.065 0.000 1.200 13 M CA -1.005 54.233 55.300 -0.103 0.000 0.944 13 M CB 2.357 34.899 32.600 -0.096 0.000 1.691 13 M HN 0.399 nan 8.290 nan 0.000 0.471 14 V N -0.382 119.493 119.914 -0.065 0.000 3.001 14 V HA 0.885 5.005 4.120 -0.000 0.000 0.314 14 V C -1.301 174.755 176.094 -0.064 0.000 1.099 14 V CA -0.778 61.509 62.300 -0.022 0.000 0.989 14 V CB 2.057 33.921 31.823 0.069 0.000 1.040 14 V HN 0.835 nan 8.190 nan 0.000 0.434 15 K N 3.148 123.503 120.400 -0.076 0.000 2.687 15 K HA 0.642 4.962 4.320 -0.000 0.000 0.249 15 K C -1.557 174.961 176.600 -0.136 0.000 0.994 15 K CA -0.358 55.872 56.287 -0.095 0.000 0.913 15 K CB 1.027 33.485 32.500 -0.070 0.000 1.202 15 K HN 0.857 nan 8.250 nan 0.000 0.460 16 I N 6.099 126.570 120.570 -0.164 0.000 2.354 16 I HA 0.412 4.582 4.170 -0.000 0.000 0.292 16 I C -0.410 175.592 176.117 -0.191 0.000 0.989 16 I CA -1.004 60.155 61.300 -0.235 0.000 1.188 16 I CB 1.051 38.864 38.000 -0.313 0.000 1.342 16 I HN 0.365 nan 8.210 nan 0.000 0.457 17 L N 4.835 125.962 121.223 -0.159 0.000 2.342 17 L HA 0.500 4.839 4.340 -0.000 0.000 0.271 17 L C -0.366 176.463 176.870 -0.069 0.000 1.008 17 L CA -0.761 54.023 54.840 -0.093 0.000 0.818 17 L CB 1.995 44.029 42.059 -0.042 0.000 1.296 17 L HN 0.519 nan 8.230 nan 0.000 0.427 18 D N 1.379 121.773 120.400 -0.009 0.000 2.359 18 D HA 0.323 4.963 4.640 -0.000 0.000 0.230 18 D C 0.446 176.845 176.300 0.166 0.000 1.118 18 D CA -0.266 53.799 54.000 0.109 0.000 0.844 18 D CB 2.206 43.089 40.800 0.137 0.000 1.059 18 D HN 0.639 nan 8.370 nan 0.000 0.493 19 A N 3.425 126.379 122.820 0.224 0.000 2.167 19 A HA 0.022 4.342 4.320 -0.000 0.000 0.214 19 A C 1.894 179.581 177.584 0.173 0.000 1.151 19 A CA 0.422 52.558 52.037 0.165 0.000 0.735 19 A CB 0.168 19.255 19.000 0.145 0.000 0.802 19 A HN 0.490 nan 8.150 nan 0.000 0.467 20 V N -0.284 119.787 119.914 0.261 0.000 2.379 20 V HA -0.109 4.011 4.120 -0.000 0.000 0.243 20 V C 2.229 178.420 176.094 0.162 0.000 1.035 20 V CA 1.957 64.384 62.300 0.211 0.000 1.035 20 V CB -0.399 31.598 31.823 0.289 0.000 0.673 20 V HN 0.476 nan 8.190 nan 0.000 0.457 21 K N -0.115 120.391 120.400 0.177 0.000 2.314 21 K HA 0.216 4.536 4.320 -0.000 0.000 0.198 21 K C 1.306 177.957 176.600 0.084 0.000 1.045 21 K CA 0.691 57.048 56.287 0.117 0.000 0.988 21 K CB 0.194 32.763 32.500 0.114 0.000 0.783 21 K HN 0.542 nan 8.250 nan 0.000 0.484 22 G N 2.640 111.491 108.800 0.085 0.000 2.225 22 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.264 22 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.264 22 G C 0.061 174.986 174.900 0.042 0.000 1.060 22 G CA 0.734 45.868 45.100 0.057 0.000 0.833 22 G HN 0.420 nan 8.290 nan 0.000 0.498 23 T N -3.362 111.219 114.554 0.044 0.000 2.865 23 T HA 0.788 5.138 4.350 -0.000 0.000 0.294 23 T C -3.138 171.567 174.700 0.009 0.000 1.119 23 T CA -1.785 60.331 62.100 0.027 0.000 1.007 23 T CB 3.171 72.058 68.868 0.032 0.000 1.225 23 T HN -0.013 nan 8.240 nan 0.000 0.515 24 P HA 0.415 nan 4.420 nan 0.000 0.270 24 P C -0.931 176.331 177.300 -0.063 0.000 1.223 24 P CA -0.417 62.654 63.100 -0.048 0.000 0.785 24 P CB 0.185 31.858 31.700 -0.045 0.000 0.923 25 A N 2.483 125.205 122.820 -0.164 0.000 2.391 25 A HA 0.551 4.871 4.320 -0.000 0.000 0.316 25 A C 0.756 178.225 177.584 -0.190 0.000 1.381 25 A CA -0.163 51.698 52.037 -0.293 0.000 0.998 25 A CB -0.742 17.791 19.000 -0.779 0.000 1.147 25 A HN 0.584 nan 8.150 nan 0.000 0.545 26 G N 0.497 109.295 108.800 -0.004 0.000 2.448 26 G HA2 0.454 4.414 3.960 -0.000 0.000 0.285 26 G HA3 0.454 4.414 3.960 -0.000 0.000 0.285 26 G C 0.516 175.446 174.900 0.049 0.000 1.176 26 G CA 0.276 45.380 45.100 0.006 0.000 0.852 26 G HN 1.414 nan 8.290 nan 0.000 0.530 27 S N -1.587 114.118 115.700 0.008 0.000 3.635 27 S HA -0.188 4.282 4.470 -0.000 0.000 0.328 27 S C 0.345 174.961 174.600 0.027 0.000 1.135 27 S CA 0.518 58.730 58.200 0.019 0.000 0.942 27 S CB -1.553 61.667 63.200 0.033 0.000 0.930 27 S HN 0.776 nan 8.310 nan 0.000 0.512 28 V N 1.490 121.385 119.914 -0.032 0.000 2.432 28 V HA 0.623 4.742 4.120 -0.000 0.000 0.271 28 V C 0.742 176.820 176.094 -0.026 0.000 1.046 28 V CA -0.036 62.233 62.300 -0.053 0.000 0.945 28 V CB 1.107 32.819 31.823 -0.185 0.000 0.992 28 V HN 0.640 nan 8.190 nan 0.000 0.471 29 A N 6.720 129.531 122.820 -0.014 0.000 2.401 29 A HA 0.768 5.088 4.320 -0.000 0.000 0.259 29 A C -0.494 177.050 177.584 -0.066 0.000 1.103 29 A CA -0.208 51.807 52.037 -0.037 0.000 0.789 29 A CB 0.306 19.289 19.000 -0.029 0.000 1.035 29 A HN 1.068 nan 8.150 nan 0.000 0.491 30 L N 0.158 121.305 121.223 -0.127 0.000 2.409 30 L HA 0.944 5.284 4.340 -0.000 0.000 0.255 30 L C -0.638 176.094 176.870 -0.230 0.000 1.027 30 L CA -0.895 53.788 54.840 -0.262 0.000 0.834 30 L CB 1.960 43.747 42.059 -0.453 0.000 1.426 30 L HN 0.764 nan 8.230 nan 0.000 0.411 31 K N 0.469 120.701 120.400 -0.280 0.000 2.498 31 K HA 0.820 5.140 4.320 -0.000 0.000 0.254 31 K C -1.876 174.600 176.600 -0.208 0.000 0.933 31 K CA -0.881 55.289 56.287 -0.195 0.000 0.806 31 K CB 2.470 34.884 32.500 -0.144 0.000 1.301 31 K HN 0.471 nan 8.250 nan 0.000 0.432 32 V N 2.051 121.890 119.914 -0.126 0.000 2.370 32 V HA 0.383 4.503 4.120 -0.000 0.000 0.283 32 V C -0.584 175.521 176.094 0.017 0.000 1.023 32 V CA -0.545 61.720 62.300 -0.058 0.000 0.857 32 V CB 1.373 33.177 31.823 -0.032 0.000 0.985 32 V HN 0.879 nan 8.190 nan 0.000 0.443 33 S N 3.632 119.354 115.700 0.037 0.000 2.568 33 S HA 0.605 5.075 4.470 -0.000 0.000 0.302 33 S C -0.712 174.028 174.600 0.233 0.000 1.082 33 S CA -0.639 57.631 58.200 0.117 0.000 1.009 33 S CB 1.999 65.233 63.200 0.058 0.000 1.069 33 S HN 0.798 nan 8.310 nan 0.000 0.500 34 Q N 1.513 121.414 119.800 0.169 0.000 2.333 34 Q HA 0.389 4.729 4.340 -0.000 0.000 0.267 34 Q C -0.994 174.925 176.000 -0.135 0.000 1.012 34 Q CA -0.694 55.016 55.803 -0.155 0.000 0.824 34 Q CB 1.142 29.728 28.738 -0.254 0.000 1.290 34 Q HN 0.532 nan 8.270 nan 0.000 0.449 35 K N 2.010 122.144 120.400 -0.444 0.000 2.350 35 K HA 0.124 4.444 4.320 -0.000 0.000 0.279 35 K C -0.288 176.013 176.600 -0.498 0.000 1.027 35 K CA 0.107 55.903 56.287 -0.819 0.000 0.969 35 K CB 0.631 32.524 32.500 -1.012 0.000 0.954 35 K HN 0.752 nan 8.250 nan 0.000 0.474 36 T N 0.436 114.729 114.554 -0.436 0.000 2.897 36 T HA 0.374 4.724 4.350 -0.000 0.000 0.278 36 T C 1.358 175.907 174.700 -0.252 0.000 0.981 36 T CA -0.322 61.613 62.100 -0.274 0.000 0.973 36 T CB 1.561 70.313 68.868 -0.194 0.000 1.092 36 T HN 0.541 nan 8.240 nan 0.000 0.543 37 A N 1.193 123.907 122.820 -0.178 0.000 1.927 37 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 37 A C 1.756 179.253 177.584 -0.145 0.000 1.185 37 A CA 2.230 54.179 52.037 -0.146 0.000 0.639 37 A CB -1.365 17.572 19.000 -0.106 0.000 0.820 37 A HN 1.005 nan 8.150 nan 0.000 0.451 38 D N -2.701 117.614 120.400 -0.142 0.000 2.349 38 D HA 0.321 4.961 4.640 -0.000 0.000 0.224 38 D C 1.138 177.342 176.300 -0.159 0.000 1.029 38 D CA 1.016 54.941 54.000 -0.126 0.000 0.879 38 D CB -0.403 40.340 40.800 -0.096 0.000 0.906 38 D HN 0.840 nan 8.370 nan 0.000 0.528 39 G N -1.224 107.435 108.800 -0.236 0.000 2.194 39 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.236 39 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.236 39 G C 0.657 175.294 174.900 -0.438 0.000 0.987 39 G CA -0.073 44.843 45.100 -0.306 0.000 0.635 39 G HN 0.792 nan 8.290 nan 0.000 0.520 40 G N -1.154 107.428 108.800 -0.364 0.000 2.563 40 G HA2 0.488 4.448 3.960 -0.000 0.000 0.283 40 G HA3 0.488 4.448 3.960 -0.000 0.000 0.283 40 G C -0.456 174.123 174.900 -0.536 0.000 1.309 40 G CA -0.628 44.270 45.100 -0.337 0.000 1.022 40 G HN 0.349 nan 8.290 nan 0.000 0.501 41 W N -1.347 119.914 121.300 -0.065 0.000 2.632 41 W HA 0.553 5.213 4.660 -0.000 0.000 0.328 41 W C 0.058 176.537 176.519 -0.067 0.000 1.044 41 W CA -0.571 56.728 57.345 -0.077 0.000 1.225 41 W CB 2.429 31.850 29.460 -0.064 0.000 1.396 41 W HN 0.480 nan 8.180 nan 0.000 0.499 42 T N 3.329 117.980 114.554 0.161 0.000 2.812 42 T HA 0.193 4.543 4.350 -0.000 0.000 0.282 42 T C -0.654 174.102 174.700 0.094 0.000 0.990 42 T CA -0.539 61.613 62.100 0.086 0.000 0.960 42 T CB 0.877 69.757 68.868 0.019 0.000 0.948 42 T HN 0.460 nan 8.240 nan 0.000 0.438 43 Q N 4.265 124.105 119.800 0.066 0.000 2.297 43 Q HA 0.300 4.640 4.340 -0.000 0.000 0.267 43 Q C 0.979 177.003 176.000 0.040 0.000 1.006 43 Q CA -0.077 55.751 55.803 0.042 0.000 0.896 43 Q CB 0.455 29.201 28.738 0.013 0.000 1.186 43 Q HN 0.860 nan 8.270 nan 0.000 0.392 44 I N 0.125 120.725 120.570 0.050 0.000 4.288 44 I HA 0.616 4.786 4.170 -0.000 0.000 0.331 44 I C 0.012 176.143 176.117 0.024 0.000 1.322 44 I CA -0.339 60.993 61.300 0.053 0.000 1.149 44 I CB 0.827 38.891 38.000 0.107 0.000 1.112 44 I HN 0.417 nan 8.210 nan 0.000 0.403 45 A N 1.088 123.907 122.820 -0.001 0.000 2.583 45 A HA 0.690 5.010 4.320 -0.000 0.000 0.292 45 A C -0.420 177.132 177.584 -0.054 0.000 1.045 45 A CA 0.092 52.112 52.037 -0.028 0.000 0.672 45 A CB 0.893 19.868 19.000 -0.041 0.000 1.283 45 A HN 0.320 nan 8.150 nan 0.000 0.419 46 T N -1.538 112.980 114.554 -0.059 0.000 2.865 46 T HA 0.988 5.338 4.350 -0.000 0.000 0.294 46 T C 0.041 174.696 174.700 -0.076 0.000 1.119 46 T CA -0.174 61.879 62.100 -0.077 0.000 1.007 46 T CB 1.643 70.474 68.868 -0.062 0.000 1.225 46 T HN 2.515 nan 8.240 nan 0.000 0.515 47 G N -0.713 108.036 108.800 -0.085 0.000 2.441 47 G HA2 0.558 4.518 3.960 -0.000 0.000 0.294 47 G HA3 0.558 4.518 3.960 -0.000 0.000 0.294 47 G C -2.139 172.718 174.900 -0.071 0.000 1.393 47 G CA -0.503 44.553 45.100 -0.074 0.000 0.796 47 G HN 1.092 nan 8.290 nan 0.000 0.494 48 V N 0.736 120.614 119.914 -0.060 0.000 2.733 48 V HA 0.600 4.720 4.120 -0.000 0.000 0.306 48 V C 0.487 176.547 176.094 -0.058 0.000 1.084 48 V CA -0.340 61.930 62.300 -0.050 0.000 0.905 48 V CB 1.777 33.580 31.823 -0.034 0.000 1.010 48 V HN 1.303 nan 8.190 nan 0.000 0.424 49 T N 0.555 115.072 114.554 -0.062 0.000 2.930 49 T HA 0.333 4.683 4.350 -0.000 0.000 0.306 49 T C -0.044 174.618 174.700 -0.064 0.000 1.045 49 T CA -0.548 61.503 62.100 -0.082 0.000 1.134 49 T CB 0.717 69.527 68.868 -0.097 0.000 0.961 49 T HN 0.824 nan 8.240 nan 0.000 0.545 50 D N 1.771 122.127 120.400 -0.074 0.000 2.447 50 D HA 0.406 5.046 4.640 -0.000 0.000 0.265 50 D C 1.462 177.742 176.300 -0.033 0.000 1.250 50 D CA -0.420 53.557 54.000 -0.038 0.000 1.046 50 D CB -0.035 40.755 40.800 -0.016 0.000 1.095 50 D HN 0.574 nan 8.370 nan 0.000 0.555 51 A N -1.052 121.762 122.820 -0.010 0.000 2.172 51 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 51 A C 1.754 179.331 177.584 -0.012 0.000 1.154 51 A CA 1.685 53.718 52.037 -0.005 0.000 0.701 51 A CB -1.153 17.850 19.000 0.006 0.000 0.789 51 A HN 0.692 nan 8.150 nan 0.000 0.465 52 T N -4.740 109.804 114.554 -0.016 0.000 3.122 52 T HA 0.411 4.761 4.350 -0.000 0.000 0.250 52 T C 1.230 175.897 174.700 -0.054 0.000 1.067 52 T CA 0.924 63.012 62.100 -0.019 0.000 0.966 52 T CB -0.119 68.756 68.868 0.011 0.000 1.002 52 T HN 1.585 nan 8.240 nan 0.000 0.542 53 G N 0.953 109.706 108.800 -0.078 0.000 2.179 53 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 53 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 53 G C -0.313 174.510 174.900 -0.128 0.000 1.010 53 G CA 0.295 45.327 45.100 -0.113 0.000 0.736 53 G HN 0.676 nan 8.290 nan 0.000 0.513 54 E N -1.165 118.939 120.200 -0.160 0.000 2.299 54 E HA 0.770 5.120 4.350 -0.000 0.000 0.260 54 E C -0.167 176.238 176.600 -0.326 0.000 0.944 54 E CA -1.080 55.170 56.400 -0.249 0.000 0.815 54 E CB 1.842 31.347 29.700 -0.325 0.000 1.252 54 E HN 0.205 nan 8.360 nan 0.000 0.418 55 I N 1.759 122.113 120.570 -0.360 0.000 2.468 55 I HA 0.241 4.411 4.170 -0.000 0.000 0.285 55 I C -0.934 174.981 176.117 -0.336 0.000 1.039 55 I CA -0.566 60.551 61.300 -0.305 0.000 1.074 55 I CB 1.211 39.112 38.000 -0.165 0.000 1.228 55 I HN 0.446 nan 8.210 nan 0.000 0.436 56 H N 4.745 123.785 119.070 -0.050 0.000 2.525 56 H HA 0.268 4.824 4.556 -0.000 0.000 0.339 56 H C -0.004 175.292 175.328 -0.054 0.000 1.109 56 H CA -0.216 55.801 56.048 -0.052 0.000 1.352 56 H CB 0.473 30.211 29.762 -0.040 0.000 1.461 56 H HN 0.532 nan 8.280 nan 0.000 0.533 57 N N 1.136 119.874 118.700 0.063 0.000 2.725 57 N HA -0.225 4.515 4.740 -0.000 0.000 0.251 57 N C 0.547 176.041 175.510 -0.026 0.000 1.031 57 N CA -0.056 53.000 53.050 0.010 0.000 0.720 57 N CB -0.465 38.036 38.487 0.025 0.000 0.930 57 N HN 0.386 nan 8.380 nan 0.000 0.543 58 L N 0.452 121.636 121.223 -0.064 0.000 1.970 58 L HA 0.126 4.465 4.340 -0.000 0.000 0.212 58 L C 1.009 177.827 176.870 -0.087 0.000 1.071 58 L CA 1.871 56.656 54.840 -0.092 0.000 0.751 58 L CB -0.103 41.874 42.059 -0.138 0.000 0.889 58 L HN 0.488 nan 8.230 nan 0.000 0.432 59 I N -5.199 115.304 120.570 -0.111 0.000 3.191 59 I HA 0.502 4.672 4.170 -0.000 0.000 0.313 59 I C -0.378 175.705 176.117 -0.056 0.000 1.193 59 I CA -0.496 60.753 61.300 -0.085 0.000 0.968 59 I CB 1.799 39.721 38.000 -0.130 0.000 1.262 59 I HN 0.065 nan 8.210 nan 0.000 0.456 60 T N -1.636 112.918 114.554 0.000 0.000 2.936 60 T HA 0.399 4.749 4.350 -0.000 0.000 0.282 60 T C 0.652 175.405 174.700 0.088 0.000 1.003 60 T CA -0.536 61.587 62.100 0.039 0.000 1.005 60 T CB 1.836 70.732 68.868 0.047 0.000 1.097 60 T HN 0.755 nan 8.240 nan 0.000 0.532 61 E N -0.059 120.211 120.200 0.117 0.000 2.160 61 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 61 E C 2.061 178.743 176.600 0.138 0.000 0.991 61 E CA 1.186 57.681 56.400 0.159 0.000 0.810 61 E CB -0.065 29.712 29.700 0.129 0.000 0.742 61 E HN 0.790 nan 8.360 nan 0.000 0.466 62 Q N 0.915 120.775 119.800 0.100 0.000 2.124 62 Q HA -0.215 4.124 4.340 -0.000 0.000 0.202 62 Q C 1.753 177.815 176.000 0.103 0.000 0.977 62 Q CA 1.330 57.182 55.803 0.082 0.000 0.850 62 Q CB 0.097 28.871 28.738 0.061 0.000 0.901 62 Q HN 0.333 nan 8.270 nan 0.000 0.429 63 Q N -1.171 118.704 119.800 0.125 0.000 2.444 63 Q HA -0.008 4.332 4.340 -0.000 0.000 0.206 63 Q C -0.313 175.851 176.000 0.274 0.000 0.948 63 Q CA 0.011 55.905 55.803 0.152 0.000 0.946 63 Q CB 0.435 29.240 28.738 0.111 0.000 1.027 63 Q HN 0.178 nan 8.270 nan 0.000 0.513 64 F N 2.388 122.358 119.950 0.034 0.000 2.530 64 F HA 0.339 4.866 4.527 -0.000 0.000 0.318 64 F C -2.430 173.388 175.800 0.029 0.000 1.356 64 F CA -3.245 54.746 58.000 -0.014 0.000 1.135 64 F CB 0.721 39.656 39.000 -0.109 0.000 1.315 64 F HN -0.098 nan 8.300 nan 0.000 0.549 65 P HA 0.236 nan 4.420 nan 0.000 0.276 65 P C -0.403 176.821 177.300 -0.127 0.000 1.261 65 P CA -0.338 62.734 63.100 -0.046 0.000 0.800 65 P CB 0.917 32.623 31.700 0.010 0.000 1.066 66 A N 0.267 123.018 122.820 -0.115 0.000 2.561 66 A HA 0.463 4.783 4.320 -0.000 0.000 0.234 66 A C 0.833 178.355 177.584 -0.104 0.000 1.055 66 A CA 1.231 53.194 52.037 -0.123 0.000 0.756 66 A CB -1.286 17.690 19.000 -0.039 0.000 0.986 66 A HN 0.919 nan 8.150 nan 0.000 0.505 67 G N -0.719 107.996 108.800 -0.141 0.000 2.356 67 G HA2 0.443 4.402 3.960 -0.000 0.000 0.288 67 G HA3 0.443 4.402 3.960 -0.000 0.000 0.288 67 G C -1.309 173.424 174.900 -0.277 0.000 1.302 67 G CA -0.211 44.753 45.100 -0.226 0.000 0.887 67 G HN 1.279 nan 8.290 nan 0.000 0.521 68 V N 0.708 120.373 119.914 -0.414 0.000 2.427 68 V HA 0.692 4.812 4.120 -0.000 0.000 0.286 68 V C -0.760 175.049 176.094 -0.476 0.000 1.034 68 V CA -0.320 61.787 62.300 -0.321 0.000 0.893 68 V CB 0.833 32.532 31.823 -0.207 0.000 0.982 68 V HN 0.598 nan 8.190 nan 0.000 0.452 69 Y N 3.206 123.306 120.300 -0.334 0.000 2.570 69 Y HA 0.718 5.268 4.550 -0.000 0.000 0.345 69 Y C 0.176 175.974 175.900 -0.171 0.000 1.014 69 Y CA -1.005 56.946 58.100 -0.249 0.000 1.063 69 Y CB 1.897 40.018 38.460 -0.564 0.000 1.272 69 Y HN 0.501 nan 8.280 nan 0.000 0.477 70 R N 1.382 121.888 120.500 0.011 0.000 2.502 70 R HA 0.751 5.091 4.340 -0.000 0.000 0.300 70 R C -2.392 173.844 176.300 -0.107 0.000 0.984 70 R CA -0.561 55.408 56.100 -0.219 0.000 0.882 70 R CB 1.271 31.012 30.300 -0.932 0.000 1.180 70 R HN 0.569 nan 8.270 nan 0.000 0.444 71 V N 4.058 123.958 119.914 -0.023 0.000 2.384 71 V HA 0.322 4.442 4.120 -0.000 0.000 0.287 71 V C -0.322 175.573 176.094 -0.332 0.000 1.020 71 V CA -0.628 61.553 62.300 -0.198 0.000 0.850 71 V CB 1.420 33.141 31.823 -0.170 0.000 0.987 71 V HN 0.783 nan 8.190 nan 0.000 0.436 72 E N 4.341 124.281 120.200 -0.433 0.000 2.145 72 E HA 0.566 4.916 4.350 -0.000 0.000 0.270 72 E C -1.695 174.644 176.600 -0.436 0.000 0.906 72 E CA -0.571 55.638 56.400 -0.318 0.000 0.761 72 E CB 1.108 30.672 29.700 -0.227 0.000 1.116 72 E HN 0.505 nan 8.360 nan 0.000 0.408 73 F N 2.652 122.509 119.950 -0.154 0.000 2.427 73 F HA 0.190 4.717 4.527 -0.000 0.000 0.346 73 F C 0.444 176.163 175.800 -0.135 0.000 1.120 73 F CA -1.059 56.843 58.000 -0.164 0.000 1.033 73 F CB 1.297 40.159 39.000 -0.230 0.000 1.126 73 F HN 0.395 nan 8.300 nan 0.000 0.462 74 D N 2.140 122.567 120.400 0.045 0.000 2.545 74 D HA 0.020 4.660 4.640 -0.000 0.000 0.227 74 D C 1.385 177.719 176.300 0.056 0.000 1.150 74 D CA 0.136 54.157 54.000 0.034 0.000 1.046 74 D CB 0.265 41.072 40.800 0.013 0.000 1.098 74 D HN 0.658 nan 8.370 nan 0.000 0.502 75 T N -0.250 114.344 114.554 0.067 0.000 2.904 75 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 75 T C 1.842 176.687 174.700 0.241 0.000 1.059 75 T CA 0.718 62.879 62.100 0.101 0.000 1.137 75 T CB 0.022 68.962 68.868 0.120 0.000 0.879 75 T HN 0.256 nan 8.240 nan 0.000 0.467 76 K N 1.669 122.197 120.400 0.213 0.000 2.020 76 K HA -0.064 4.256 4.320 -0.000 0.000 0.212 76 K C 2.619 179.325 176.600 0.176 0.000 1.050 76 K CA 1.440 57.856 56.287 0.216 0.000 0.929 76 K CB -0.701 31.871 32.500 0.120 0.000 0.714 76 K HN 0.397 nan 8.250 nan 0.000 0.443 77 A N 0.171 123.057 122.820 0.111 0.000 1.908 77 A HA -0.212 4.107 4.320 -0.000 0.000 0.218 77 A C 2.079 179.696 177.584 0.055 0.000 1.181 77 A CA 1.619 53.699 52.037 0.071 0.000 0.627 77 A CB -0.957 18.071 19.000 0.047 0.000 0.818 77 A HN 0.614 nan 8.150 nan 0.000 0.445 78 Y N -1.128 119.117 120.300 -0.092 0.000 2.128 78 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 78 Y C 2.099 177.847 175.900 -0.253 0.000 1.154 78 Y CA 1.943 59.897 58.100 -0.243 0.000 1.149 78 Y CB -0.488 37.715 38.460 -0.429 0.000 0.976 78 Y HN 0.466 nan 8.280 nan 0.000 0.505 79 W N -0.382 120.943 121.300 0.042 0.000 2.409 79 W HA -0.119 4.541 4.660 0.000 0.000 0.299 79 W C 2.559 179.041 176.519 -0.061 0.000 1.203 79 W CA 1.478 58.804 57.345 -0.032 0.000 1.298 79 W CB -0.707 28.814 29.460 0.102 0.000 1.127 79 W HN -0.144 nan 8.180 nan 0.000 0.528 80 T N 0.220 114.886 114.554 0.186 0.000 2.720 80 T HA -0.278 4.072 4.350 -0.000 0.000 0.268 80 T C 1.629 176.344 174.700 0.025 0.000 1.037 80 T CA 1.666 63.826 62.100 0.100 0.000 1.144 80 T CB -0.545 68.370 68.868 0.078 0.000 0.864 80 T HN 0.236 nan 8.240 nan 0.000 0.444 81 N N 0.435 119.107 118.700 -0.047 0.000 2.188 81 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 81 N C 1.696 177.133 175.510 -0.121 0.000 1.018 81 N CA 0.818 53.813 53.050 -0.091 0.000 0.858 81 N CB 0.001 38.410 38.487 -0.131 0.000 0.989 81 N HN 0.334 nan 8.380 nan 0.000 0.426 82 Q N -0.247 119.440 119.800 -0.188 0.000 2.436 82 Q HA 0.023 4.363 4.340 -0.000 0.000 0.209 82 Q C 0.916 176.924 176.000 0.015 0.000 0.965 82 Q CA 0.934 56.656 55.803 -0.136 0.000 0.910 82 Q CB 0.037 28.665 28.738 -0.183 0.000 0.980 82 Q HN 0.631 nan 8.270 nan 0.000 0.491 83 G N 0.389 109.216 108.800 0.044 0.000 2.159 83 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.227 83 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.227 83 G C 0.094 175.053 174.900 0.098 0.000 0.986 83 G CA 0.328 45.465 45.100 0.062 0.000 0.651 83 G HN 0.279 nan 8.290 nan 0.000 0.523 84 S N -0.162 115.635 115.700 0.163 0.000 2.638 84 S HA 0.741 5.211 4.470 -0.000 0.000 0.298 84 S C 0.071 174.763 174.600 0.154 0.000 1.111 84 S CA -0.272 58.018 58.200 0.151 0.000 1.027 84 S CB 1.897 65.191 63.200 0.158 0.000 1.064 84 S HN 0.339 nan 8.310 nan 0.000 0.525 85 T N 4.746 119.375 114.554 0.125 0.000 2.744 85 T HA 0.508 4.858 4.350 -0.000 0.000 0.291 85 T C -2.287 172.502 174.700 0.148 0.000 0.957 85 T CA -0.955 61.228 62.100 0.138 0.000 1.002 85 T CB 0.918 69.870 68.868 0.140 0.000 0.919 85 T HN 0.401 nan 8.240 nan 0.000 0.468 86 P HA 0.409 nan 4.420 nan 0.000 0.285 86 P C 0.402 177.488 177.300 -0.356 0.000 1.285 86 P CA -0.843 62.183 63.100 -0.123 0.000 0.854 86 P CB 1.284 33.014 31.700 0.049 0.000 1.180 87 F N 0.572 119.953 119.950 -0.947 0.000 2.147 87 F HA 0.084 4.611 4.527 0.000 0.000 0.291 87 F C 0.864 176.354 175.800 -0.518 0.000 1.093 87 F CA 0.982 58.337 58.000 -1.074 0.000 1.263 87 F CB -0.950 37.164 39.000 -1.476 0.000 1.036 87 F HN 0.273 nan 8.300 nan 0.000 0.481 88 H N 0.732 119.654 119.070 -0.245 0.000 2.582 88 H HA 0.150 4.706 4.556 -0.000 0.000 0.345 88 H C 1.246 176.513 175.328 -0.102 0.000 1.104 88 H CA 0.058 55.994 56.048 -0.187 0.000 1.390 88 H CB 0.678 30.549 29.762 0.183 0.000 1.461 88 H HN 0.109 nan 8.280 nan 0.000 0.551 89 E N 1.203 121.400 120.200 -0.004 0.000 2.216 89 E HA 0.015 4.365 4.350 -0.000 0.000 0.192 89 E C 0.024 176.664 176.600 0.066 0.000 0.988 89 E CA 0.547 56.952 56.400 0.008 0.000 0.834 89 E CB 0.527 30.209 29.700 -0.030 0.000 0.772 89 E HN 0.266 nan 8.360 nan 0.000 0.479 90 V N -1.226 118.752 119.914 0.108 0.000 3.278 90 V HA 0.539 4.659 4.120 -0.000 0.000 0.288 90 V C -1.988 174.139 176.094 0.055 0.000 1.514 90 V CA -0.440 61.901 62.300 0.069 0.000 1.051 90 V CB 2.021 33.859 31.823 0.026 0.000 1.163 90 V HN -0.019 nan 8.190 nan 0.000 0.458 91 A N 2.843 125.622 122.820 -0.068 0.000 2.303 91 A HA 0.897 5.217 4.320 -0.000 0.000 0.320 91 A C -0.684 176.900 177.584 0.001 0.000 1.192 91 A CA -0.481 51.363 52.037 -0.322 0.000 0.821 91 A CB 1.092 19.546 19.000 -0.910 0.000 1.188 91 A HN 0.691 nan 8.150 nan 0.000 0.492 92 E N 1.789 122.031 120.200 0.069 0.000 2.176 92 E HA 0.455 4.805 4.350 -0.000 0.000 0.267 92 E C -1.308 175.383 176.600 0.151 0.000 0.893 92 E CA -0.464 55.990 56.400 0.089 0.000 0.761 92 E CB 2.129 31.863 29.700 0.056 0.000 1.133 92 E HN 0.336 nan 8.360 nan 0.000 0.409 93 V N 3.686 123.706 119.914 0.177 0.000 2.376 93 V HA 0.283 4.403 4.120 -0.000 0.000 0.287 93 V C -0.219 176.054 176.094 0.298 0.000 1.015 93 V CA -0.777 61.667 62.300 0.241 0.000 0.834 93 V CB 1.635 33.628 31.823 0.284 0.000 1.001 93 V HN 0.358 nan 8.190 nan 0.000 0.428 94 V N 6.663 126.752 119.914 0.293 0.000 2.448 94 V HA 0.741 4.861 4.120 -0.000 0.000 0.295 94 V C -0.526 175.820 176.094 0.420 0.000 1.025 94 V CA -0.561 61.913 62.300 0.289 0.000 0.859 94 V CB 1.224 33.151 31.823 0.173 0.000 0.988 94 V HN 0.809 nan 8.190 nan 0.000 0.431 95 F N 1.001 121.050 119.950 0.166 0.000 2.678 95 F HA 0.671 5.198 4.527 -0.000 0.000 0.308 95 F C -1.117 174.757 175.800 0.124 0.000 1.118 95 F CA -1.293 56.792 58.000 0.143 0.000 0.959 95 F CB 1.451 40.533 39.000 0.137 0.000 1.305 95 F HN 0.374 nan 8.300 nan 0.000 0.443 96 D N 2.026 122.496 120.400 0.117 0.000 2.295 96 D HA 0.555 5.195 4.640 -0.000 0.000 0.248 96 D C -0.610 175.578 176.300 -0.187 0.000 1.154 96 D CA 0.221 54.160 54.000 -0.101 0.000 0.857 96 D CB 1.772 42.540 40.800 -0.054 0.000 1.117 96 D HN 0.966 nan 8.370 nan 0.000 0.468 97 A N 4.316 126.908 122.820 -0.380 0.000 2.306 97 A HA 0.464 4.784 4.320 -0.000 0.000 0.314 97 A C -0.475 176.762 177.584 -0.578 0.000 1.164 97 A CA -0.540 51.203 52.037 -0.491 0.000 0.822 97 A CB 0.692 19.153 19.000 -0.897 0.000 1.130 97 A HN 0.691 nan 8.150 nan 0.000 0.496 98 H N 2.709 121.854 119.070 0.125 0.000 2.379 98 H HA 0.208 4.764 4.556 -0.000 0.000 0.229 98 H C -2.390 173.039 175.328 0.167 0.000 1.423 98 H CA -1.338 54.772 56.048 0.104 0.000 1.375 98 H CB 0.580 30.421 29.762 0.132 0.000 1.592 98 H HN 0.479 nan 8.280 nan 0.000 0.507 99 P HA -0.051 nan 4.420 nan 0.000 0.236 99 P C 0.361 177.719 177.300 0.098 0.000 1.177 99 P CA 0.295 63.518 63.100 0.205 0.000 0.773 99 P CB 0.422 32.141 31.700 0.031 0.000 0.878 100 E N 1.167 121.395 120.200 0.046 0.000 2.729 100 E HA 0.178 4.528 4.350 -0.000 0.000 0.246 100 E C 1.323 177.924 176.600 0.002 0.000 0.984 100 E CA 1.220 57.622 56.400 0.003 0.000 0.951 100 E CB -0.888 28.823 29.700 0.019 0.000 0.914 100 E HN 0.318 nan 8.360 nan 0.000 0.509 101 G N 3.747 112.500 108.800 -0.077 0.000 2.145 101 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.176 101 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.176 101 G C 0.170 175.087 174.900 0.029 0.000 1.013 101 G CA -0.198 44.883 45.100 -0.033 0.000 0.689 101 G HN 0.694 nan 8.290 nan 0.000 0.506 102 H N -2.168 116.931 119.070 0.049 0.000 2.862 102 H HA -0.170 4.386 4.556 -0.000 0.000 0.290 102 H C 1.132 176.437 175.328 -0.039 0.000 1.211 102 H CA 1.556 57.612 56.048 0.013 0.000 1.140 102 H CB -0.785 28.950 29.762 -0.046 0.000 1.341 102 H HN 0.856 nan 8.280 nan 0.000 0.392 103 R N 1.502 122.075 120.500 0.122 0.000 2.296 103 R HA 0.190 4.529 4.340 -0.000 0.000 0.323 103 R C -0.119 176.331 176.300 0.249 0.000 1.067 103 R CA 0.040 56.200 56.100 0.100 0.000 0.946 103 R CB 0.301 30.685 30.300 0.139 0.000 0.991 103 R HN 0.345 nan 8.270 nan 0.000 0.448 104 H N 2.933 122.040 119.070 0.062 0.000 2.511 104 H HA 0.207 4.763 4.556 -0.000 0.000 0.346 104 H C -0.862 174.446 175.328 -0.033 0.000 1.128 104 H CA -0.569 55.542 56.048 0.106 0.000 1.342 104 H CB 1.046 30.841 29.762 0.054 0.000 1.470 104 H HN 0.494 nan 8.280 nan 0.000 0.546 105 Y N 0.780 121.191 120.300 0.186 0.000 2.350 105 Y HA 0.217 4.767 4.550 -0.000 0.000 0.338 105 Y C -0.131 175.753 175.900 -0.026 0.000 0.961 105 Y CA -0.668 57.478 58.100 0.076 0.000 1.100 105 Y CB 2.121 40.645 38.460 0.106 0.000 1.179 105 Y HN 0.523 nan 8.280 nan 0.000 0.454 106 T N 5.277 119.867 114.554 0.060 0.000 2.791 106 T HA 0.374 4.723 4.350 -0.000 0.000 0.288 106 T C -0.864 173.821 174.700 -0.024 0.000 0.999 106 T CA -0.559 61.542 62.100 0.001 0.000 0.952 106 T CB 0.371 69.232 68.868 -0.012 0.000 0.938 106 T HN 0.180 nan 8.240 nan 0.000 0.444 107 L N 3.812 125.014 121.223 -0.035 0.000 2.282 107 L HA 0.573 4.912 4.340 -0.000 0.000 0.287 107 L C 0.554 177.388 176.870 -0.060 0.000 1.075 107 L CA -0.358 54.455 54.840 -0.046 0.000 0.839 107 L CB 0.012 42.084 42.059 0.022 0.000 1.219 107 L HN 0.758 nan 8.230 nan 0.000 0.434 108 A N 4.528 127.302 122.820 -0.076 0.000 2.301 108 A HA 0.708 5.028 4.320 -0.000 0.000 0.298 108 A C -0.840 176.658 177.584 -0.144 0.000 1.185 108 A CA -0.386 51.593 52.037 -0.097 0.000 0.830 108 A CB 0.689 19.652 19.000 -0.062 0.000 1.112 108 A HN 0.558 nan 8.150 nan 0.000 0.508 109 L N 2.992 124.089 121.223 -0.209 0.000 2.439 109 L HA 0.642 4.982 4.340 -0.000 0.000 0.270 109 L C -1.497 175.259 176.870 -0.189 0.000 0.972 109 L CA -0.499 54.174 54.840 -0.278 0.000 0.836 109 L CB 1.861 43.547 42.059 -0.622 0.000 1.255 109 L HN 0.635 nan 8.230 nan 0.000 0.404 110 L N 5.937 127.112 121.223 -0.080 0.000 2.287 110 L HA 0.640 4.980 4.340 -0.000 0.000 0.287 110 L C -1.470 175.445 176.870 0.075 0.000 1.022 110 L CA -0.110 54.724 54.840 -0.009 0.000 0.814 110 L CB 1.220 43.292 42.059 0.022 0.000 1.217 110 L HN 0.566 nan 8.230 nan 0.000 0.420 111 L N 4.476 125.771 121.223 0.120 0.000 2.322 111 L HA 0.683 5.023 4.340 -0.000 0.000 0.281 111 L C -0.151 177.041 176.870 0.536 0.000 1.014 111 L CA -0.346 54.691 54.840 0.328 0.000 0.815 111 L CB 1.795 44.019 42.059 0.275 0.000 1.247 111 L HN 0.615 nan 8.230 nan 0.000 0.421 112 S N 2.047 118.012 115.700 0.442 0.000 2.599 112 S HA 0.450 4.920 4.470 -0.000 0.000 0.287 112 S C -2.068 172.371 174.600 -0.269 0.000 1.105 112 S CA -1.034 57.248 58.200 0.137 0.000 0.899 112 S CB 2.382 65.627 63.200 0.075 0.000 1.100 112 S HN 0.350 nan 8.310 nan 0.000 0.482 113 P HA -0.020 nan 4.420 nan 0.000 0.216 113 P C 0.263 177.465 177.300 -0.162 0.000 1.150 113 P CA 1.351 63.905 63.100 -0.911 0.000 0.843 113 P CB 0.081 31.434 31.700 -0.579 0.000 0.787 114 F N -1.651 118.202 119.950 -0.162 0.000 2.708 114 F HA 0.398 4.925 4.527 -0.000 0.000 0.300 114 F C 0.665 176.480 175.800 0.025 0.000 1.118 114 F CA -0.009 57.958 58.000 -0.055 0.000 1.307 114 F CB 0.367 39.272 39.000 -0.158 0.000 0.986 114 F HN -0.242 nan 8.300 nan 0.000 0.522 115 S N -0.061 115.785 115.700 0.242 0.000 2.543 115 S HA 0.591 5.061 4.470 -0.000 0.000 0.274 115 S C -1.779 172.943 174.600 0.203 0.000 1.149 115 S CA -0.478 57.837 58.200 0.191 0.000 0.866 115 S CB 0.769 64.020 63.200 0.085 0.000 1.111 115 S HN 0.158 nan 8.310 nan 0.000 0.457 116 Y N -0.244 120.083 120.300 0.045 0.000 2.562 116 Y HA 0.829 5.379 4.550 0.000 0.000 0.345 116 Y C -0.753 175.121 175.900 -0.043 0.000 1.045 116 Y CA -0.906 57.176 58.100 -0.031 0.000 1.028 116 Y CB 1.241 39.627 38.460 -0.123 0.000 1.297 116 Y HN 0.410 nan 8.280 nan 0.000 0.463 117 T N 2.221 116.888 114.554 0.189 0.000 2.792 117 T HA 0.455 4.805 4.350 -0.000 0.000 0.280 117 T C -0.824 173.944 174.700 0.114 0.000 0.990 117 T CA -0.645 61.517 62.100 0.103 0.000 0.960 117 T CB 1.232 70.128 68.868 0.046 0.000 0.939 117 T HN 0.846 nan 8.240 nan 0.000 0.439 118 T N 2.600 117.223 114.554 0.115 0.000 2.786 118 T HA 0.650 4.999 4.350 -0.000 0.000 0.283 118 T C -0.557 174.159 174.700 0.026 0.000 0.992 118 T CA -0.326 61.803 62.100 0.047 0.000 0.954 118 T CB 0.604 69.528 68.868 0.092 0.000 0.934 118 T HN 0.539 nan 8.240 nan 0.000 0.440 119 T N 3.415 117.963 114.554 -0.009 0.000 2.906 119 T HA 0.821 5.171 4.350 -0.000 0.000 0.295 119 T C -0.839 173.846 174.700 -0.025 0.000 1.075 119 T CA -0.772 61.324 62.100 -0.006 0.000 1.005 119 T CB 1.698 70.561 68.868 -0.009 0.000 1.136 119 T HN 0.929 nan 8.240 nan 0.000 0.498 120 A N 1.313 124.122 122.820 -0.017 0.000 2.386 120 A HA 0.794 5.114 4.320 -0.000 0.000 0.311 120 A C -1.058 176.514 177.584 -0.020 0.000 1.068 120 A CA -0.670 51.350 52.037 -0.029 0.000 0.743 120 A CB 1.261 20.244 19.000 -0.027 0.000 1.258 120 A HN 0.650 nan 8.150 nan 0.000 0.429 121 V N 2.743 122.640 119.914 -0.029 0.000 2.376 121 V HA 0.371 4.491 4.120 -0.000 0.000 0.287 121 V C -0.524 175.524 176.094 -0.076 0.000 1.015 121 V CA -0.499 61.780 62.300 -0.036 0.000 0.834 121 V CB 1.384 33.194 31.823 -0.022 0.000 1.001 121 V HN 0.621 nan 8.190 nan 0.000 0.428 122 V N 4.349 124.192 119.914 -0.118 0.000 2.311 122 V HA 0.423 4.543 4.120 -0.000 0.000 0.275 122 V C 0.501 176.495 176.094 -0.167 0.000 1.022 122 V CA 0.117 62.258 62.300 -0.264 0.000 0.830 122 V CB 1.345 32.989 31.823 -0.298 0.000 1.012 122 V HN 0.894 nan 8.190 nan 0.000 0.452 123 S N 0.000 115.623 115.700 -0.129 0.000 2.498 123 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 123 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 123 S CB 0.000 63.206 63.200 0.010 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517