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 2rcd_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXLPDDVNQA DVLADVTAAF YRYEKALTGN DVAVLDELFW HDEKTVRYGA DATA SEQUENCE GENLYGIEEI RAFRLARPSA GLDRALRNTV ITTYGHDXAV ASTEFTRTGS DATA SEQUENCE TKIGRQXQTW VKXPEGWRIV AAHVSLXS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.916 174.900 0.026 0.000 0.946 0 G CA 0.000 45.107 45.100 0.012 0.000 0.502 3 P HA -0.202 nan 4.420 nan 0.000 0.216 3 P C 0.669 177.976 177.300 0.012 0.000 1.154 3 P CA 1.796 64.911 63.100 0.025 0.000 0.865 3 P CB -0.007 31.703 31.700 0.017 0.000 0.789 4 D N -0.897 119.510 120.400 0.011 0.000 2.347 4 D HA -0.108 4.532 4.640 0.000 0.000 0.215 4 D C 0.949 177.252 176.300 0.005 0.000 0.976 4 D CA 0.513 54.514 54.000 0.003 0.000 0.884 4 D CB -0.804 39.998 40.800 0.005 0.000 0.915 4 D HN 0.121 nan 8.370 nan 0.000 0.526 5 D N 0.557 120.969 120.400 0.020 0.000 2.348 5 D HA -0.008 4.632 4.640 0.000 0.000 0.216 5 D C 0.425 176.723 176.300 -0.002 0.000 0.970 5 D CA 0.187 54.206 54.000 0.031 0.000 0.889 5 D CB 0.446 41.283 40.800 0.062 0.000 0.912 5 D HN 0.125 nan 8.370 nan 0.000 0.524 6 V N 2.270 122.161 119.914 -0.037 0.000 2.461 6 V HA 0.075 4.195 4.120 0.000 0.000 0.275 6 V C 0.194 176.197 176.094 -0.152 0.000 1.047 6 V CA -0.611 61.603 62.300 -0.144 0.000 0.955 6 V CB 0.667 32.415 31.823 -0.124 0.000 0.988 6 V HN 0.199 nan 8.190 nan 0.000 0.471 7 N N 3.729 122.300 118.700 -0.215 0.000 2.681 7 N HA -0.164 4.576 4.740 0.000 0.000 0.259 7 N C 0.005 175.457 175.510 -0.096 0.000 1.066 7 N CA 0.682 53.632 53.050 -0.167 0.000 0.717 7 N CB -0.609 37.782 38.487 -0.160 0.000 0.885 7 N HN 0.825 nan 8.380 nan 0.000 0.547 8 Q N -0.088 119.672 119.800 -0.067 0.000 2.296 8 Q HA 0.409 4.749 4.340 0.000 0.000 0.262 8 Q C 1.441 177.420 176.000 -0.035 0.000 0.981 8 Q CA 0.405 56.191 55.803 -0.028 0.000 0.905 8 Q CB 0.789 29.533 28.738 0.011 0.000 1.186 8 Q HN 0.496 nan 8.270 nan 0.000 0.399 9 A N 3.926 126.727 122.820 -0.032 0.000 1.884 9 A HA -0.350 3.970 4.320 0.000 0.000 0.219 9 A C 1.909 179.473 177.584 -0.032 0.000 1.197 9 A CA 2.659 54.673 52.037 -0.037 0.000 0.637 9 A CB -1.348 17.635 19.000 -0.028 0.000 0.827 9 A HN 0.976 nan 8.150 nan 0.000 0.450 10 D N -1.243 119.151 120.400 -0.009 0.000 2.144 10 D HA 0.066 4.706 4.640 0.000 0.000 0.200 10 D C 1.918 178.232 176.300 0.022 0.000 0.978 10 D CA 1.623 55.627 54.000 0.008 0.000 0.833 10 D CB -0.723 40.091 40.800 0.024 0.000 0.961 10 D HN 0.251 nan 8.370 nan 0.000 0.470 11 V N 0.036 119.973 119.914 0.038 0.000 2.407 11 V HA -0.119 4.001 4.120 0.000 0.000 0.248 11 V C 2.636 178.685 176.094 -0.074 0.000 1.055 11 V CA 1.389 63.736 62.300 0.078 0.000 1.049 11 V CB -0.276 31.622 31.823 0.124 0.000 0.662 11 V HN 0.489 nan 8.190 nan 0.000 0.455 12 L N 0.948 122.101 121.223 -0.116 0.000 2.093 12 L HA 0.029 4.369 4.340 0.000 0.000 0.208 12 L C 2.465 179.212 176.870 -0.204 0.000 1.085 12 L CA 2.176 56.898 54.840 -0.198 0.000 0.755 12 L CB -1.113 40.851 42.059 -0.158 0.000 0.904 12 L HN 0.223 nan 8.230 nan 0.000 0.435 13 A N -0.763 121.982 122.820 -0.125 0.000 1.933 13 A HA -0.211 4.109 4.320 0.000 0.000 0.218 13 A C 1.953 179.464 177.584 -0.121 0.000 1.175 13 A CA 1.874 53.853 52.037 -0.097 0.000 0.628 13 A CB -0.717 18.253 19.000 -0.049 0.000 0.814 13 A HN 0.507 nan 8.150 nan 0.000 0.444 14 D N -0.215 120.108 120.400 -0.129 0.000 2.084 14 D HA -0.097 4.543 4.640 0.000 0.000 0.196 14 D C 2.085 178.106 176.300 -0.464 0.000 0.985 14 D CA 1.573 55.486 54.000 -0.144 0.000 0.826 14 D CB -0.603 40.241 40.800 0.074 0.000 0.978 14 D HN 0.216 nan 8.370 nan 0.000 0.456 15 V N 1.055 120.488 119.914 -0.801 0.000 2.407 15 V HA -0.208 3.912 4.120 0.000 0.000 0.248 15 V C 2.441 178.085 176.094 -0.749 0.000 1.055 15 V CA 1.810 63.398 62.300 -1.187 0.000 1.049 15 V CB -0.833 30.230 31.823 -1.267 0.000 0.662 15 V HN 0.218 nan 8.190 nan 0.000 0.455 16 T N 0.625 114.923 114.554 -0.427 0.000 2.708 16 T HA -0.151 4.199 4.350 0.000 0.000 0.266 16 T C 2.125 176.842 174.700 0.028 0.000 1.037 16 T CA 1.649 63.645 62.100 -0.174 0.000 1.146 16 T CB -0.463 68.375 68.868 -0.050 0.000 0.865 16 T HN 0.570 nan 8.240 nan 0.000 0.435 17 A N 1.437 124.237 122.820 -0.033 0.000 1.940 17 A HA 0.089 4.409 4.320 0.000 0.000 0.219 17 A C 2.608 180.202 177.584 0.018 0.000 1.176 17 A CA 1.951 54.013 52.037 0.042 0.000 0.631 17 A CB -1.060 17.943 19.000 0.006 0.000 0.814 17 A HN 0.520 nan 8.150 nan 0.000 0.446 18 A N -1.117 121.603 122.820 -0.167 0.000 1.873 18 A HA 0.020 4.340 4.320 0.000 0.000 0.215 18 A C 2.048 179.550 177.584 -0.136 0.000 1.186 18 A CA 1.459 53.395 52.037 -0.169 0.000 0.616 18 A CB -0.782 17.975 19.000 -0.404 0.000 0.823 18 A HN 0.730 nan 8.150 nan 0.000 0.442 19 F N -0.403 119.205 119.950 -0.570 0.000 2.091 19 F HA -0.280 4.247 4.527 -0.000 0.000 0.299 19 F C 2.076 177.810 175.800 -0.110 0.000 1.103 19 F CA 2.128 59.934 58.000 -0.322 0.000 1.228 19 F CB -0.437 38.235 39.000 -0.546 0.000 0.984 19 F HN 0.300 nan 8.300 nan 0.000 0.477 20 Y N 0.118 120.484 120.300 0.110 0.000 2.373 20 Y HA -0.077 4.473 4.550 0.000 0.000 0.293 20 Y C 2.675 178.577 175.900 0.003 0.000 1.129 20 Y CA 1.483 59.602 58.100 0.032 0.000 1.226 20 Y CB -0.651 37.876 38.460 0.112 0.000 1.000 20 Y HN 0.070 nan 8.280 nan 0.000 0.549 21 R N -0.844 119.759 120.500 0.170 0.000 2.073 21 R HA -0.216 4.124 4.340 0.000 0.000 0.229 21 R C 2.063 178.438 176.300 0.126 0.000 1.120 21 R CA 1.403 57.586 56.100 0.138 0.000 0.967 21 R CB -0.668 29.721 30.300 0.148 0.000 0.862 21 R HN 0.417 nan 8.270 nan 0.000 0.436 22 Y N 1.526 121.857 120.300 0.052 0.000 2.224 22 Y HA -0.247 4.303 4.550 -0.000 0.000 0.289 22 Y C 2.212 178.068 175.900 -0.073 0.000 1.146 22 Y CA 2.166 60.298 58.100 0.053 0.000 1.182 22 Y CB -0.074 38.481 38.460 0.159 0.000 0.983 22 Y HN 0.174 nan 8.280 nan 0.000 0.524 23 E N 0.878 121.046 120.200 -0.053 0.000 2.110 23 E HA -0.224 4.126 4.350 0.000 0.000 0.193 23 E C 2.155 178.694 176.600 -0.102 0.000 0.988 23 E CA 1.732 58.048 56.400 -0.140 0.000 0.804 23 E CB -0.323 29.246 29.700 -0.219 0.000 0.745 23 E HN 0.459 nan 8.360 nan 0.000 0.458 24 K N -0.613 119.762 120.400 -0.043 0.000 2.148 24 K HA -0.036 4.284 4.320 0.000 0.000 0.204 24 K C 1.946 178.498 176.600 -0.081 0.000 1.050 24 K CA 1.026 57.294 56.287 -0.031 0.000 0.942 24 K CB -0.172 32.336 32.500 0.013 0.000 0.724 24 K HN 0.183 nan 8.250 nan 0.000 0.446 25 A N 1.171 123.911 122.820 -0.133 0.000 1.897 25 A HA -0.111 4.209 4.320 0.000 0.000 0.215 25 A C 2.002 179.441 177.584 -0.240 0.000 1.181 25 A CA 0.982 52.915 52.037 -0.174 0.000 0.620 25 A CB -0.518 18.363 19.000 -0.199 0.000 0.821 25 A HN 0.350 nan 8.150 nan 0.000 0.443 26 L N 0.515 121.518 121.223 -0.367 0.000 2.046 26 L HA -0.135 4.205 4.340 0.000 0.000 0.208 26 L C 2.720 179.481 176.870 -0.182 0.000 1.077 26 L CA 2.899 57.545 54.840 -0.324 0.000 0.747 26 L CB -0.738 41.101 42.059 -0.367 0.000 0.896 26 L HN 0.559 nan 8.230 nan 0.000 0.432 27 T N -4.372 110.095 114.554 -0.145 0.000 2.985 27 T HA 0.043 4.393 4.350 0.000 0.000 0.266 27 T C 1.627 176.282 174.700 -0.075 0.000 1.076 27 T CA 0.604 62.647 62.100 -0.095 0.000 1.135 27 T CB -0.743 68.084 68.868 -0.069 0.000 0.890 27 T HN 0.376 nan 8.240 nan 0.000 0.480 28 G N 0.782 109.534 108.800 -0.079 0.000 3.189 28 G HA2 0.158 4.118 3.960 0.000 0.000 0.225 28 G HA3 0.158 4.118 3.960 0.000 0.000 0.225 28 G C 0.431 175.288 174.900 -0.072 0.000 1.159 28 G CA -0.300 44.763 45.100 -0.062 0.000 0.763 28 G HN 0.501 nan 8.290 nan 0.000 0.549 29 N N 0.830 119.473 118.700 -0.095 0.000 2.705 29 N HA -0.191 4.549 4.740 0.000 0.000 0.255 29 N C -0.623 174.834 175.510 -0.088 0.000 1.008 29 N CA 0.701 53.691 53.050 -0.101 0.000 0.742 29 N CB -0.949 37.484 38.487 -0.091 0.000 0.906 29 N HN 0.292 nan 8.380 nan 0.000 0.541 30 D N 0.223 120.567 120.400 -0.093 0.000 2.522 30 D HA 0.194 4.834 4.640 0.000 0.000 0.218 30 D C 1.239 177.499 176.300 -0.066 0.000 1.149 30 D CA -0.330 53.630 54.000 -0.066 0.000 0.981 30 D CB 0.210 40.977 40.800 -0.054 0.000 1.041 30 D HN 0.128 nan 8.370 nan 0.000 0.518 31 V N 3.212 123.090 119.914 -0.061 0.000 2.568 31 V HA -0.253 3.867 4.120 0.000 0.000 0.253 31 V C 2.431 178.515 176.094 -0.016 0.000 1.072 31 V CA 1.932 64.201 62.300 -0.053 0.000 1.084 31 V CB -0.624 31.163 31.823 -0.059 0.000 0.676 31 V HN 0.592 nan 8.190 nan 0.000 0.469 32 A N 0.041 122.859 122.820 -0.004 0.000 1.858 32 A HA -0.159 4.161 4.320 0.000 0.000 0.216 32 A C 2.380 179.992 177.584 0.048 0.000 1.190 32 A CA 2.168 54.218 52.037 0.022 0.000 0.617 32 A CB -0.726 18.285 19.000 0.018 0.000 0.827 32 A HN 0.336 nan 8.150 nan 0.000 0.443 33 V N 0.260 120.198 119.914 0.040 0.000 2.407 33 V HA -0.236 3.884 4.120 0.000 0.000 0.248 33 V C 2.537 178.698 176.094 0.112 0.000 1.055 33 V CA 1.788 64.133 62.300 0.075 0.000 1.049 33 V CB -0.850 31.004 31.823 0.051 0.000 0.662 33 V HN 0.544 nan 8.190 nan 0.000 0.455 34 L N 0.101 121.349 121.223 0.042 0.000 2.127 34 L HA -0.223 4.117 4.340 0.000 0.000 0.211 34 L C 2.308 179.299 176.870 0.203 0.000 1.089 34 L CA 1.963 56.854 54.840 0.085 0.000 0.757 34 L CB -0.558 41.464 42.059 -0.061 0.000 0.899 34 L HN 0.407 nan 8.230 nan 0.000 0.434 35 D N -0.234 120.244 120.400 0.130 0.000 2.137 35 D HA -0.204 4.436 4.640 0.000 0.000 0.202 35 D C 2.104 178.538 176.300 0.223 0.000 0.970 35 D CA 0.904 54.995 54.000 0.152 0.000 0.837 35 D CB 0.149 41.008 40.800 0.098 0.000 0.981 35 D HN 0.239 nan 8.370 nan 0.000 0.475 36 E N 0.034 120.350 120.200 0.193 0.000 2.049 36 E HA -0.197 4.153 4.350 0.000 0.000 0.198 36 E C 2.157 178.914 176.600 0.262 0.000 1.007 36 E CA 0.986 57.506 56.400 0.199 0.000 0.809 36 E CB -0.222 29.578 29.700 0.167 0.000 0.749 36 E HN 0.342 nan 8.360 nan 0.000 0.450 37 L N 0.139 121.553 121.223 0.318 0.000 2.362 37 L HA -0.020 4.320 4.340 0.000 0.000 0.219 37 L C 0.691 177.700 176.870 0.231 0.000 1.134 37 L CA -0.001 55.046 54.840 0.344 0.000 0.807 37 L CB -0.124 42.224 42.059 0.483 0.000 0.927 37 L HN 0.041 nan 8.230 nan 0.000 0.447 38 F N -1.355 118.665 119.950 0.117 0.000 2.375 38 F HA 0.134 4.661 4.527 -0.000 0.000 0.333 38 F C 0.232 176.140 175.800 0.181 0.000 1.104 38 F CA -0.974 57.068 58.000 0.071 0.000 1.149 38 F CB 0.578 39.606 39.000 0.047 0.000 1.190 38 F HN -0.094 nan 8.300 nan 0.000 0.533 39 W N 4.336 125.659 121.300 0.038 0.000 2.469 39 W HA 0.065 4.725 4.660 -0.000 0.000 0.321 39 W C 0.020 176.604 176.519 0.109 0.000 1.415 39 W CA -0.839 56.535 57.345 0.049 0.000 1.308 39 W CB -0.614 28.822 29.460 -0.039 0.000 1.368 39 W HN 0.426 nan 8.180 nan 0.000 0.546 40 H N 4.750 123.815 119.070 -0.008 0.000 3.356 40 H HA 0.184 4.740 4.556 0.000 0.000 0.260 40 H C -0.854 174.183 175.328 -0.485 0.000 1.570 40 H CA 0.877 56.831 56.048 -0.158 0.000 1.547 40 H CB -0.360 29.386 29.762 -0.028 0.000 1.774 40 H HN 0.479 nan 8.280 nan 0.000 0.542 41 D N 0.957 120.887 120.400 -0.783 0.000 2.623 41 D HA 0.008 4.648 4.640 0.000 0.000 0.241 41 D C 0.827 176.768 176.300 -0.599 0.000 1.241 41 D CA -0.603 52.878 54.000 -0.865 0.000 0.788 41 D CB 1.135 40.846 40.800 -1.814 0.000 1.413 41 D HN 0.468 nan 8.370 nan 0.000 0.429 42 E N 1.524 121.475 120.200 -0.415 0.000 2.265 42 E HA -0.187 4.163 4.350 0.000 0.000 0.196 42 E C 0.663 177.148 176.600 -0.193 0.000 0.996 42 E CA 1.096 57.349 56.400 -0.245 0.000 0.832 42 E CB -0.076 29.531 29.700 -0.156 0.000 0.756 42 E HN 0.445 nan 8.360 nan 0.000 0.491 43 K N 0.876 121.112 120.400 -0.273 0.000 2.426 43 K HA 0.096 4.416 4.320 0.000 0.000 0.193 43 K C 0.369 176.957 176.600 -0.020 0.000 1.028 43 K CA 0.206 56.438 56.287 -0.091 0.000 1.047 43 K CB 0.197 32.710 32.500 0.022 0.000 0.821 43 K HN -0.009 nan 8.250 nan 0.000 0.513 44 T N 1.646 116.130 114.554 -0.117 0.000 2.940 44 T HA 0.108 4.458 4.350 0.000 0.000 0.309 44 T C -0.095 174.574 174.700 -0.053 0.000 1.056 44 T CA -0.009 62.118 62.100 0.046 0.000 1.137 44 T CB 1.265 70.171 68.868 0.063 0.000 0.976 44 T HN -0.206 nan 8.240 nan 0.000 0.547 45 V N 3.948 123.798 119.914 -0.107 0.000 2.531 45 V HA 0.523 4.643 4.120 0.000 0.000 0.301 45 V C -0.007 175.881 176.094 -0.342 0.000 1.034 45 V CA -0.905 61.171 62.300 -0.373 0.000 0.865 45 V CB 1.837 33.312 31.823 -0.581 0.000 0.995 45 V HN 0.765 nan 8.190 nan 0.000 0.424 46 R N 3.749 124.016 120.500 -0.388 0.000 2.371 46 R HA 0.476 4.816 4.340 0.000 0.000 0.312 46 R C -1.799 174.295 176.300 -0.343 0.000 0.980 46 R CA -0.555 55.383 56.100 -0.270 0.000 0.867 46 R CB 0.829 31.013 30.300 -0.194 0.000 1.163 46 R HN 0.598 nan 8.270 nan 0.000 0.492 47 Y N 2.524 122.660 120.300 -0.273 0.000 2.425 47 Y HA 0.427 4.977 4.550 0.000 0.000 0.347 47 Y C 0.952 176.744 175.900 -0.179 0.000 0.976 47 Y CA -0.643 57.256 58.100 -0.335 0.000 1.190 47 Y CB 1.628 39.702 38.460 -0.644 0.000 1.136 47 Y HN 0.716 nan 8.280 nan 0.000 0.517 48 G N 0.870 109.652 108.800 -0.029 0.000 2.705 48 G HA2 0.499 4.459 3.960 0.000 0.000 0.299 48 G HA3 0.499 4.459 3.960 0.000 0.000 0.299 48 G C 0.738 175.675 174.900 0.062 0.000 1.315 48 G CA -0.321 44.764 45.100 -0.024 0.000 1.045 48 G HN 0.702 nan 8.290 nan 0.000 0.517 49 A N -0.865 122.020 122.820 0.107 0.000 1.892 49 A HA 0.151 4.471 4.320 0.000 0.000 0.218 49 A C 2.002 179.632 177.584 0.077 0.000 1.188 49 A CA 2.354 54.463 52.037 0.120 0.000 0.631 49 A CB -0.590 18.500 19.000 0.150 0.000 0.822 49 A HN 1.472 nan 8.150 nan 0.000 0.447 50 G N -0.751 108.089 108.800 0.067 0.000 3.969 50 G HA2 0.465 4.425 3.960 0.000 0.000 0.291 50 G HA3 0.465 4.425 3.960 0.000 0.000 0.291 50 G C -0.245 174.676 174.900 0.035 0.000 1.016 50 G CA 0.457 45.589 45.100 0.054 0.000 0.819 50 G HN 0.565 nan 8.290 nan 0.000 0.493 51 E N 0.035 120.230 120.200 -0.008 0.000 2.390 51 E HA 0.262 4.612 4.350 0.000 0.000 0.280 51 E C -1.874 174.699 176.600 -0.046 0.000 0.992 51 E CA -0.984 55.400 56.400 -0.028 0.000 0.790 51 E CB 0.845 30.516 29.700 -0.048 0.000 1.248 51 E HN -0.103 nan 8.360 nan 0.000 0.447 52 N N 1.808 120.517 118.700 0.015 0.000 2.479 52 N HA 0.418 5.159 4.740 0.000 0.000 0.261 52 N C -0.735 174.802 175.510 0.046 0.000 0.979 52 N CA -0.387 52.726 53.050 0.106 0.000 0.930 52 N CB 1.430 40.045 38.487 0.214 0.000 1.172 52 N HN 0.386 nan 8.380 nan 0.000 0.499 53 L N 2.413 123.531 121.223 -0.175 0.000 2.322 53 L HA 0.498 4.838 4.340 0.000 0.000 0.281 53 L C -0.947 175.674 176.870 -0.416 0.000 1.014 53 L CA -0.851 53.875 54.840 -0.189 0.000 0.815 53 L CB 0.936 42.859 42.059 -0.228 0.000 1.247 53 L HN 0.364 nan 8.230 nan 0.000 0.421 54 Y N 1.332 121.591 120.300 -0.069 0.000 2.338 54 Y HA 0.650 5.200 4.550 -0.000 0.000 0.328 54 Y C 0.676 176.524 175.900 -0.087 0.000 0.965 54 Y CA -0.589 57.465 58.100 -0.076 0.000 1.208 54 Y CB 2.099 40.532 38.460 -0.045 0.000 1.132 54 Y HN 0.771 nan 8.280 nan 0.000 0.469 55 G N 2.100 110.887 108.800 -0.022 0.000 2.675 55 G HA2 -0.197 3.763 3.960 0.000 0.000 0.686 55 G HA3 -0.197 3.763 3.960 0.000 0.000 0.686 55 G C 0.008 174.835 174.900 -0.122 0.000 1.215 55 G CA -0.556 44.492 45.100 -0.087 0.000 0.777 55 G HN 0.625 nan 8.290 nan 0.000 0.638 56 I N 2.074 122.526 120.570 -0.197 0.000 2.394 56 I HA 0.129 4.299 4.170 0.000 0.000 0.251 56 I C 2.835 178.856 176.117 -0.161 0.000 1.136 56 I CA 3.067 64.243 61.300 -0.206 0.000 1.425 56 I CB -0.659 37.108 38.000 -0.390 0.000 1.079 56 I HN 1.071 nan 8.210 nan 0.000 0.425 57 E N 0.268 120.380 120.200 -0.147 0.000 2.031 57 E HA -0.266 4.084 4.350 0.000 0.000 0.193 57 E C 2.024 178.596 176.600 -0.046 0.000 0.994 57 E CA 1.722 58.072 56.400 -0.084 0.000 0.800 57 E CB -0.987 28.673 29.700 -0.067 0.000 0.752 57 E HN 0.724 nan 8.360 nan 0.000 0.447 58 E N -0.155 120.023 120.200 -0.037 0.000 2.077 58 E HA -0.096 4.254 4.350 0.000 0.000 0.193 58 E C 2.327 178.925 176.600 -0.004 0.000 0.989 58 E CA 1.173 57.570 56.400 -0.005 0.000 0.800 58 E CB -0.303 29.405 29.700 0.013 0.000 0.746 58 E HN 0.603 nan 8.360 nan 0.000 0.452 59 I N 0.861 121.395 120.570 -0.060 0.000 2.226 59 I HA -0.289 3.881 4.170 0.000 0.000 0.245 59 I C 2.556 178.667 176.117 -0.009 0.000 1.100 59 I CA 1.187 62.435 61.300 -0.087 0.000 1.374 59 I CB -0.244 37.618 38.000 -0.230 0.000 1.057 59 I HN 0.028 nan 8.210 nan 0.000 0.413 60 R N 0.694 121.172 120.500 -0.036 0.000 2.081 60 R HA -0.155 4.185 4.340 0.000 0.000 0.235 60 R C 2.501 178.801 176.300 -0.001 0.000 1.131 60 R CA 1.524 57.611 56.100 -0.021 0.000 0.960 60 R CB -0.540 29.747 30.300 -0.022 0.000 0.856 60 R HN 0.384 nan 8.270 nan 0.000 0.436 61 A N 1.180 124.010 122.820 0.016 0.000 1.873 61 A HA -0.247 4.073 4.320 0.000 0.000 0.218 61 A C 2.003 179.605 177.584 0.029 0.000 1.193 61 A CA 1.584 53.632 52.037 0.019 0.000 0.629 61 A CB -0.874 18.145 19.000 0.031 0.000 0.826 61 A HN 0.425 nan 8.150 nan 0.000 0.447 62 F N 0.877 120.792 119.950 -0.059 0.000 2.115 62 F HA -0.276 4.251 4.527 0.000 0.000 0.300 62 F C 2.381 178.142 175.800 -0.066 0.000 1.092 62 F CA 2.239 60.204 58.000 -0.058 0.000 1.245 62 F CB -0.145 38.812 39.000 -0.072 0.000 0.995 62 F HN 0.084 nan 8.300 nan 0.000 0.481 63 R N 0.593 120.985 120.500 -0.179 0.000 2.081 63 R HA -0.119 4.221 4.340 0.000 0.000 0.235 63 R C 2.348 178.480 176.300 -0.279 0.000 1.131 63 R CA 1.734 57.663 56.100 -0.286 0.000 0.960 63 R CB -1.272 28.962 30.300 -0.110 0.000 0.856 63 R HN 0.410 nan 8.270 nan 0.000 0.436 64 L N -0.013 121.104 121.223 -0.177 0.000 2.179 64 L HA 0.012 4.352 4.340 0.000 0.000 0.208 64 L C 2.459 179.236 176.870 -0.155 0.000 1.096 64 L CA 0.954 55.712 54.840 -0.137 0.000 0.779 64 L CB -0.403 41.608 42.059 -0.080 0.000 0.922 64 L HN 0.110 nan 8.230 nan 0.000 0.443 65 A N -0.371 122.340 122.820 -0.181 0.000 2.067 65 A HA -0.083 4.237 4.320 0.000 0.000 0.217 65 A C 1.497 178.952 177.584 -0.214 0.000 1.156 65 A CA 0.151 52.096 52.037 -0.153 0.000 0.683 65 A CB -0.302 18.640 19.000 -0.096 0.000 0.808 65 A HN 0.250 nan 8.150 nan 0.000 0.455 66 R N 0.897 121.165 120.500 -0.386 0.000 2.623 66 R HA 0.231 4.571 4.340 0.000 0.000 0.271 66 R C -2.514 173.656 176.300 -0.217 0.000 1.043 66 R CA -1.258 54.601 56.100 -0.402 0.000 1.083 66 R CB 0.137 30.005 30.300 -0.719 0.000 0.974 66 R HN 0.106 nan 8.270 nan 0.000 0.436 67 P HA 0.143 nan 4.420 nan 0.000 0.276 67 P C -0.137 177.113 177.300 -0.083 0.000 1.230 67 P CA 0.068 63.116 63.100 -0.088 0.000 0.776 67 P CB 1.395 33.065 31.700 -0.050 0.000 0.888 68 S N 2.064 117.723 115.700 -0.069 0.000 2.387 68 S HA 0.142 4.612 4.470 0.000 0.000 0.226 68 S C 1.148 175.722 174.600 -0.043 0.000 1.026 68 S CA 0.799 58.962 58.200 -0.061 0.000 0.972 68 S CB -0.620 62.548 63.200 -0.053 0.000 0.814 68 S HN 0.719 nan 8.310 nan 0.000 0.477 69 A N 0.372 123.174 122.820 -0.031 0.000 2.498 69 A HA 0.482 4.802 4.320 0.000 0.000 0.239 69 A C 1.658 179.237 177.584 -0.009 0.000 1.068 69 A CA 0.375 52.402 52.037 -0.017 0.000 0.766 69 A CB -0.863 18.130 19.000 -0.011 0.000 1.003 69 A HN 1.888 nan 8.150 nan 0.000 0.497 70 G N 1.100 109.899 108.800 -0.002 0.000 2.203 70 G HA2 -0.252 3.708 3.960 0.000 0.000 0.263 70 G HA3 -0.252 3.708 3.960 0.000 0.000 0.263 70 G C 0.608 175.513 174.900 0.008 0.000 1.012 70 G CA 0.631 45.737 45.100 0.011 0.000 0.749 70 G HN 0.783 nan 8.290 nan 0.000 0.512 71 L N -0.422 120.793 121.223 -0.013 0.000 2.156 71 L HA 0.111 4.451 4.340 0.000 0.000 0.208 71 L C 1.683 178.531 176.870 -0.037 0.000 1.095 71 L CA 0.793 55.614 54.840 -0.031 0.000 0.770 71 L CB -0.157 41.871 42.059 -0.053 0.000 0.914 71 L HN 0.335 nan 8.230 nan 0.000 0.439 72 D N 0.799 121.187 120.400 -0.019 0.000 2.423 72 D HA 0.108 4.748 4.640 0.000 0.000 0.238 72 D C 0.076 176.380 176.300 0.007 0.000 1.142 72 D CA 0.239 54.231 54.000 -0.012 0.000 0.884 72 D CB 0.589 41.390 40.800 0.001 0.000 1.199 72 D HN 0.131 nan 8.370 nan 0.000 0.438 73 R N 0.817 121.324 120.500 0.011 0.000 2.716 73 R HA 0.744 5.084 4.340 0.000 0.000 0.271 73 R C -1.859 174.492 176.300 0.086 0.000 1.028 73 R CA -1.199 54.938 56.100 0.063 0.000 0.883 73 R CB 0.715 31.032 30.300 0.028 0.000 1.250 73 R HN 0.285 nan 8.270 nan 0.000 0.465 74 A N 2.810 125.713 122.820 0.139 0.000 2.288 74 A HA 0.550 4.870 4.320 0.000 0.000 0.320 74 A C -0.223 177.478 177.584 0.194 0.000 1.217 74 A CA -0.917 51.203 52.037 0.138 0.000 0.840 74 A CB 0.741 19.808 19.000 0.112 0.000 1.179 74 A HN 0.585 nan 8.150 nan 0.000 0.504 75 L N 1.711 123.050 121.223 0.194 0.000 2.439 75 L HA 0.682 5.022 4.340 0.000 0.000 0.261 75 L C 0.669 177.653 176.870 0.190 0.000 1.153 75 L CA -0.421 54.561 54.840 0.237 0.000 0.808 75 L CB 0.938 43.158 42.059 0.268 0.000 1.126 75 L HN 0.891 nan 8.230 nan 0.000 0.460 76 R N 1.124 121.731 120.500 0.178 0.000 2.604 76 R HA 0.179 4.519 4.340 0.000 0.000 0.261 76 R C -0.971 175.386 176.300 0.095 0.000 1.080 76 R CA -0.654 55.517 56.100 0.118 0.000 0.917 76 R CB 1.102 31.459 30.300 0.095 0.000 1.252 76 R HN 0.748 nan 8.270 nan 0.000 0.456 77 N N 1.060 119.799 118.700 0.065 0.000 2.727 77 N HA -0.144 4.596 4.740 0.000 0.000 0.249 77 N C -1.196 174.335 175.510 0.034 0.000 1.048 77 N CA 1.687 54.760 53.050 0.039 0.000 0.714 77 N CB -1.099 37.404 38.487 0.027 0.000 0.959 77 N HN 0.618 nan 8.380 nan 0.000 0.544 78 T N 0.254 114.832 114.554 0.040 0.000 2.870 78 T HA 0.402 4.752 4.350 0.000 0.000 0.300 78 T C 0.631 175.284 174.700 -0.077 0.000 0.989 78 T CA -0.118 61.975 62.100 -0.011 0.000 1.139 78 T CB 1.583 70.460 68.868 0.015 0.000 0.920 78 T HN 0.008 nan 8.240 nan 0.000 0.537 79 V N 5.356 125.191 119.914 -0.133 0.000 2.532 79 V HA 0.423 4.543 4.120 0.000 0.000 0.294 79 V C -0.419 175.552 176.094 -0.204 0.000 1.036 79 V CA -0.728 61.492 62.300 -0.133 0.000 0.876 79 V CB 1.438 33.220 31.823 -0.068 0.000 1.012 79 V HN 0.783 nan 8.190 nan 0.000 0.432 80 I N 3.860 124.279 120.570 -0.252 0.000 2.362 80 I HA 0.567 4.737 4.170 0.000 0.000 0.289 80 I C -0.165 175.814 176.117 -0.230 0.000 0.994 80 I CA -0.129 60.993 61.300 -0.298 0.000 1.158 80 I CB 2.124 39.863 38.000 -0.434 0.000 1.315 80 I HN 0.508 nan 8.210 nan 0.000 0.451 81 T N 3.167 117.602 114.554 -0.198 0.000 2.841 81 T HA 0.400 4.750 4.350 0.000 0.000 0.285 81 T C 0.012 174.473 174.700 -0.398 0.000 0.991 81 T CA -0.687 61.242 62.100 -0.285 0.000 0.966 81 T CB 1.595 70.317 68.868 -0.243 0.000 0.962 81 T HN 0.675 nan 8.240 nan 0.000 0.438 82 T N 0.514 114.785 114.554 -0.471 0.000 2.902 82 T HA 0.657 5.007 4.350 0.000 0.000 0.283 82 T C -1.060 173.272 174.700 -0.614 0.000 1.009 82 T CA -0.732 61.149 62.100 -0.364 0.000 1.051 82 T CB 0.662 69.415 68.868 -0.191 0.000 0.999 82 T HN 0.493 nan 8.240 nan 0.000 0.474 83 Y N 1.459 121.769 120.300 0.017 0.000 2.447 83 Y HA 0.573 5.123 4.550 0.000 0.000 0.325 83 Y C 1.241 177.145 175.900 0.007 0.000 0.976 83 Y CA -0.074 58.031 58.100 0.009 0.000 1.280 83 Y CB 1.231 39.691 38.460 -0.001 0.000 1.104 83 Y HN 1.387 nan 8.280 nan 0.000 0.486 84 G N 2.087 110.946 108.800 0.098 0.000 2.528 84 G HA2 -0.324 3.636 3.960 0.000 0.000 0.262 84 G HA3 -0.324 3.636 3.960 0.000 0.000 0.262 84 G C 0.527 175.497 174.900 0.116 0.000 1.200 84 G CA 0.326 45.478 45.100 0.087 0.000 0.951 84 G HN 0.898 nan 8.290 nan 0.000 0.566 85 H N 1.640 120.764 119.070 0.090 0.000 2.586 85 H HA 0.407 4.963 4.556 0.000 0.000 0.273 85 H C 0.298 175.698 175.328 0.119 0.000 0.997 85 H CA 1.145 57.254 56.048 0.102 0.000 1.177 85 H CB 0.270 30.059 29.762 0.045 0.000 1.471 85 H HN 0.764 nan 8.280 nan 0.000 0.538 89 V N 0.928 120.980 119.914 0.228 0.000 2.487 89 V HA 0.764 4.884 4.120 0.000 0.000 0.298 89 V C 0.364 176.506 176.094 0.080 0.000 1.028 89 V CA 0.073 62.484 62.300 0.185 0.000 0.860 89 V CB 1.582 33.510 31.823 0.175 0.000 0.991 89 V HN 1.779 nan 8.190 nan 0.000 0.427 90 A N 3.699 126.587 122.820 0.113 0.000 2.304 90 A HA 0.836 5.156 4.320 0.000 0.000 0.314 90 A C -0.142 177.466 177.584 0.040 0.000 1.187 90 A CA -0.374 51.641 52.037 -0.037 0.000 0.810 90 A CB 1.064 20.057 19.000 -0.011 0.000 1.183 90 A HN 0.701 nan 8.150 nan 0.000 0.487 91 S N 0.788 116.470 115.700 -0.029 0.000 2.513 91 S HA 0.860 5.330 4.470 0.000 0.000 0.299 91 S C -0.287 174.340 174.600 0.045 0.000 1.087 91 S CA -0.494 57.729 58.200 0.038 0.000 1.012 91 S CB 1.811 65.025 63.200 0.022 0.000 1.044 91 S HN 0.908 nan 8.310 nan 0.000 0.485 92 T N 1.714 116.347 114.554 0.132 0.000 2.885 92 T HA 0.358 4.708 4.350 0.000 0.000 0.322 92 T C -1.685 173.129 174.700 0.189 0.000 1.387 92 T CA -0.598 61.602 62.100 0.167 0.000 1.041 92 T CB 1.198 70.236 68.868 0.283 0.000 1.287 92 T HN 0.610 nan 8.240 nan 0.000 0.491 93 E N 1.551 121.838 120.200 0.145 0.000 2.250 93 E HA 0.726 5.076 4.350 0.000 0.000 0.269 93 E C -0.965 175.761 176.600 0.210 0.000 1.018 93 E CA -0.681 55.766 56.400 0.078 0.000 0.873 93 E CB 1.251 30.958 29.700 0.012 0.000 1.134 93 E HN 0.496 nan 8.360 nan 0.000 0.403 94 F N -1.709 118.281 119.950 0.066 0.000 2.668 94 F HA 0.669 5.196 4.527 0.000 0.000 0.309 94 F C -0.879 174.954 175.800 0.056 0.000 1.117 94 F CA -0.880 57.162 58.000 0.071 0.000 0.951 94 F CB 1.349 40.399 39.000 0.084 0.000 1.323 94 F HN 0.378 nan 8.300 nan 0.000 0.451 95 T N -0.636 114.082 114.554 0.274 0.000 2.883 95 T HA 0.822 5.172 4.350 0.000 0.000 0.296 95 T C -1.068 173.763 174.700 0.219 0.000 1.117 95 T CA -1.126 61.072 62.100 0.162 0.000 1.006 95 T CB 2.495 71.408 68.868 0.075 0.000 1.191 95 T HN 0.982 nan 8.240 nan 0.000 0.508 96 R N -0.384 120.210 120.500 0.156 0.000 2.867 96 R HA 0.596 4.936 4.340 0.000 0.000 0.268 96 R C 0.858 177.206 176.300 0.080 0.000 1.014 96 R CA -0.865 55.311 56.100 0.126 0.000 0.946 96 R CB 1.487 31.871 30.300 0.140 0.000 1.208 96 R HN 0.768 nan 8.270 nan 0.000 0.477 97 T N -0.019 114.574 114.554 0.063 0.000 2.821 97 T HA -0.115 4.235 4.350 0.000 0.000 0.267 97 T C 1.752 176.476 174.700 0.041 0.000 1.046 97 T CA 1.668 63.796 62.100 0.046 0.000 1.139 97 T CB -0.260 68.630 68.868 0.037 0.000 0.871 97 T HN 0.838 nan 8.240 nan 0.000 0.454 98 G N 0.911 109.738 108.800 0.045 0.000 2.418 98 G HA2 -0.088 3.872 3.960 0.000 0.000 0.217 98 G HA3 -0.088 3.872 3.960 0.000 0.000 0.217 98 G C 0.941 175.864 174.900 0.039 0.000 1.158 98 G CA 0.637 45.760 45.100 0.039 0.000 0.771 98 G HN 0.550 nan 8.290 nan 0.000 0.545 99 S N -1.345 114.383 115.700 0.047 0.000 2.646 99 S HA 0.462 4.932 4.470 0.000 0.000 0.276 99 S C 1.260 175.876 174.600 0.027 0.000 1.222 99 S CA 0.113 58.337 58.200 0.039 0.000 1.014 99 S CB 1.584 64.815 63.200 0.051 0.000 0.991 99 S HN 0.102 nan 8.310 nan 0.000 0.533 100 T N 2.252 116.815 114.554 0.016 0.000 3.015 100 T HA 0.280 4.630 4.350 0.000 0.000 0.250 100 T C 0.819 175.515 174.700 -0.007 0.000 1.057 100 T CA 0.516 62.620 62.100 0.006 0.000 1.066 100 T CB -0.177 68.694 68.868 0.005 0.000 0.959 100 T HN 0.801 nan 8.240 nan 0.000 0.488 101 K N 1.419 121.812 120.400 -0.011 0.000 2.295 101 K HA 0.729 5.050 4.320 0.000 0.000 0.270 101 K C -0.076 176.479 176.600 -0.074 0.000 1.011 101 K CA -0.046 56.219 56.287 -0.035 0.000 0.953 101 K CB -0.749 31.735 32.500 -0.028 0.000 0.956 101 K HN 0.437 nan 8.250 nan 0.000 0.477 102 I N 1.353 121.857 120.570 -0.111 0.000 2.331 102 I HA 0.702 4.872 4.170 0.000 0.000 0.292 102 I C 0.806 176.726 176.117 -0.329 0.000 0.998 102 I CA -0.466 60.724 61.300 -0.183 0.000 1.267 102 I CB 0.887 38.809 38.000 -0.130 0.000 1.386 102 I HN 0.936 nan 8.210 nan 0.000 0.476 103 G N 4.128 112.520 108.800 -0.679 0.000 2.425 103 G HA2 0.718 4.678 3.960 0.000 0.000 0.302 103 G HA3 0.718 4.678 3.960 0.000 0.000 0.302 103 G C -0.188 174.115 174.900 -0.994 0.000 1.159 103 G CA -0.511 43.843 45.100 -1.242 0.000 0.865 103 G HN 0.894 nan 8.290 nan 0.000 0.515 104 R N 0.020 120.236 120.500 -0.475 0.000 2.686 104 R HA 0.555 4.895 4.340 0.000 0.000 0.283 104 R C -0.246 176.191 176.300 0.228 0.000 0.978 104 R CA -0.662 55.395 56.100 -0.071 0.000 0.897 104 R CB 2.369 32.617 30.300 -0.087 0.000 1.192 104 R HN 0.637 nan 8.270 nan 0.000 0.457 108 T N 1.333 115.804 114.554 -0.138 0.000 2.772 108 T HA 0.509 4.859 4.350 0.000 0.000 0.288 108 T C -1.120 173.504 174.700 -0.126 0.000 0.994 108 T CA -0.428 61.651 62.100 -0.035 0.000 0.951 108 T CB 0.297 69.132 68.868 -0.055 0.000 0.933 108 T HN 0.251 nan 8.240 nan 0.000 0.447 109 W N 2.251 123.538 121.300 -0.021 0.000 2.512 109 W HA 0.674 5.334 4.660 0.000 0.000 0.335 109 W C -0.580 176.049 176.519 0.184 0.000 1.088 109 W CA -0.643 56.745 57.345 0.071 0.000 1.236 109 W CB 1.074 30.603 29.460 0.116 0.000 1.307 109 W HN 0.290 nan 8.180 nan 0.000 0.567 110 V N 2.372 122.504 119.914 0.363 0.000 2.760 110 V HA 0.335 4.455 4.120 0.000 0.000 0.309 110 V C -0.014 175.982 176.094 -0.164 0.000 1.077 110 V CA -1.659 60.687 62.300 0.077 0.000 0.910 110 V CB 1.575 33.284 31.823 -0.190 0.000 1.008 110 V HN 0.509 nan 8.190 nan 0.000 0.424 114 E N 1.911 122.115 120.200 0.008 0.000 2.427 114 E HA 0.337 4.687 4.350 0.000 0.000 0.196 114 E C 0.921 177.552 176.600 0.051 0.000 1.028 114 E CA 1.569 57.991 56.400 0.037 0.000 0.864 114 E CB 0.126 29.865 29.700 0.065 0.000 0.813 114 E HN 0.387 nan 8.360 nan 0.000 0.514 115 G N 0.270 109.075 108.800 0.009 0.000 2.343 115 G HA2 -0.050 3.910 3.960 0.000 0.000 0.465 115 G HA3 -0.050 3.910 3.960 0.000 0.000 0.465 115 G C -1.755 173.161 174.900 0.026 0.000 1.282 115 G CA -0.657 44.459 45.100 0.027 0.000 0.996 115 G HN 0.140 nan 8.290 nan 0.000 0.521 116 W N 1.132 122.524 121.300 0.153 0.000 2.264 116 W HA 0.608 5.268 4.660 0.000 0.000 0.331 116 W C 0.973 177.709 176.519 0.361 0.000 1.364 116 W CA 0.145 57.638 57.345 0.247 0.000 1.253 116 W CB 0.584 30.175 29.460 0.219 0.000 1.215 116 W HN 0.323 nan 8.180 nan 0.000 0.561 117 R N 3.799 124.588 120.500 0.482 0.000 2.621 117 R HA 0.419 4.759 4.340 0.000 0.000 0.284 117 R C -0.876 175.302 176.300 -0.204 0.000 0.998 117 R CA -1.272 54.917 56.100 0.148 0.000 0.895 117 R CB 1.604 31.963 30.300 0.098 0.000 1.195 117 R HN 0.503 nan 8.270 nan 0.000 0.450 118 I N 3.070 123.193 120.570 -0.744 0.000 2.436 118 I HA -0.018 4.152 4.170 0.000 0.000 0.289 118 I C 1.850 177.554 176.117 -0.687 0.000 1.083 118 I CA -0.090 60.506 61.300 -1.173 0.000 1.372 118 I CB 1.000 37.834 38.000 -1.943 0.000 1.408 118 I HN 0.456 nan 8.210 nan 0.000 0.516 119 V N 3.515 123.178 119.914 -0.418 0.000 3.307 119 V HA 0.488 4.608 4.120 0.000 0.000 0.253 119 V C 0.726 176.770 176.094 -0.083 0.000 1.149 119 V CA 0.570 62.803 62.300 -0.111 0.000 1.112 119 V CB 0.059 31.738 31.823 -0.240 0.000 0.777 119 V HN 0.711 nan 8.190 nan 0.000 0.464 120 A N -0.318 122.361 122.820 -0.235 0.000 2.517 120 A HA 0.945 5.265 4.320 0.000 0.000 0.297 120 A C -0.668 176.785 177.584 -0.220 0.000 1.050 120 A CA 0.054 51.982 52.037 -0.183 0.000 0.694 120 A CB 1.530 20.452 19.000 -0.131 0.000 1.277 120 A HN 1.598 nan 8.150 nan 0.000 0.400 121 A N 1.322 124.061 122.820 -0.134 0.000 2.486 121 A HA 0.811 5.131 4.320 0.000 0.000 0.300 121 A C -1.163 176.455 177.584 0.056 0.000 1.048 121 A CA -0.308 51.707 52.037 -0.037 0.000 0.696 121 A CB 1.086 20.117 19.000 0.052 0.000 1.278 121 A HN 1.271 nan 8.150 nan 0.000 0.405 122 H N 0.822 119.913 119.070 0.036 0.000 2.744 122 H HA 0.656 5.212 4.556 -0.000 0.000 0.339 122 H C -1.706 173.699 175.328 0.129 0.000 1.004 122 H CA -0.684 55.430 56.048 0.110 0.000 1.257 122 H CB 1.572 31.421 29.762 0.144 0.000 1.552 122 H HN 0.498 nan 8.280 nan 0.000 0.522 123 V N 4.242 124.425 119.914 0.449 0.000 2.735 123 V HA 0.558 4.678 4.120 0.000 0.000 0.310 123 V C -0.545 175.740 176.094 0.318 0.000 1.061 123 V CA -0.498 62.002 62.300 0.334 0.000 0.913 123 V CB 1.608 33.610 31.823 0.298 0.000 1.005 123 V HN 0.932 nan 8.190 nan 0.000 0.428 124 S N 3.838 119.654 115.700 0.193 0.000 2.611 124 S HA 0.780 5.250 4.470 0.000 0.000 0.268 124 S C -1.298 173.313 174.600 0.020 0.000 1.156 124 S CA -0.929 57.343 58.200 0.119 0.000 0.817 124 S CB 1.334 64.579 63.200 0.074 0.000 1.122 124 S HN 0.454 nan 8.310 nan 0.000 0.466 127 S N 0.000 115.682 115.700 -0.029 0.000 2.498 127 S HA 0.000 4.470 4.470 0.000 0.000 0.327 127 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 127 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 127 S HN 0.000 nan 8.310 nan 0.000 0.517