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_C 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 0.000 174.911 174.900 0.018 0.000 0.946 0 G CA 0.000 45.104 45.100 0.006 0.000 0.502 3 P HA -0.133 nan 4.420 nan 0.000 0.218 3 P C 0.857 178.166 177.300 0.016 0.000 1.148 3 P CA 2.008 65.124 63.100 0.026 0.000 0.822 3 P CB -0.052 31.659 31.700 0.018 0.000 0.784 4 D N 0.172 120.581 120.400 0.015 0.000 2.371 4 D HA -0.100 4.540 4.640 0.000 0.000 0.221 4 D C 1.154 177.461 176.300 0.011 0.000 0.986 4 D CA 0.724 54.730 54.000 0.009 0.000 0.899 4 D CB -0.615 40.191 40.800 0.010 0.000 0.902 4 D HN 0.179 nan 8.370 nan 0.000 0.530 5 D N -0.435 119.979 120.400 0.022 0.000 2.349 5 D HA 0.146 4.786 4.640 0.000 0.000 0.214 5 D C 0.306 176.608 176.300 0.003 0.000 1.063 5 D CA 0.047 54.066 54.000 0.030 0.000 0.847 5 D CB 0.985 41.819 40.800 0.056 0.000 0.933 5 D HN 0.318 nan 8.370 nan 0.000 0.513 6 V N 2.108 122.005 119.914 -0.029 0.000 2.465 6 V HA 0.121 4.241 4.120 0.000 0.000 0.279 6 V C 0.288 176.300 176.094 -0.137 0.000 1.045 6 V CA -0.668 61.556 62.300 -0.125 0.000 0.938 6 V CB 0.824 32.581 31.823 -0.109 0.000 0.986 6 V HN 0.178 nan 8.190 nan 0.000 0.467 7 N N 3.481 122.062 118.700 -0.198 0.000 2.708 7 N HA -0.171 4.569 4.740 0.000 0.000 0.255 7 N C 0.072 175.529 175.510 -0.088 0.000 1.046 7 N CA 0.693 53.650 53.050 -0.156 0.000 0.715 7 N CB -0.689 37.709 38.487 -0.150 0.000 0.895 7 N HN 0.843 nan 8.380 nan 0.000 0.545 8 Q N -0.127 119.639 119.800 -0.058 0.000 2.297 8 Q HA 0.376 4.716 4.340 0.000 0.000 0.267 8 Q C 1.514 177.497 176.000 -0.028 0.000 1.006 8 Q CA 0.442 56.232 55.803 -0.021 0.000 0.896 8 Q CB 0.682 29.431 28.738 0.018 0.000 1.186 8 Q HN 0.480 nan 8.270 nan 0.000 0.392 9 A N 4.089 126.894 122.820 -0.026 0.000 1.870 9 A HA -0.314 4.006 4.320 0.000 0.000 0.219 9 A C 1.373 178.942 177.584 -0.024 0.000 1.224 9 A CA 2.327 54.346 52.037 -0.030 0.000 0.650 9 A CB -0.469 18.518 19.000 -0.021 0.000 0.836 9 A HN 0.822 nan 8.150 nan 0.000 0.454 10 D N -0.725 119.674 120.400 -0.002 0.000 2.149 10 D HA -0.090 4.550 4.640 0.000 0.000 0.198 10 D C 2.039 178.357 176.300 0.030 0.000 0.990 10 D CA 1.403 55.412 54.000 0.015 0.000 0.839 10 D CB -0.448 40.370 40.800 0.030 0.000 0.948 10 D HN 0.232 nan 8.370 nan 0.000 0.460 11 V N 0.726 120.668 119.914 0.046 0.000 2.358 11 V HA -0.191 3.929 4.120 0.000 0.000 0.246 11 V C 2.398 178.452 176.094 -0.067 0.000 1.047 11 V CA 0.944 63.296 62.300 0.087 0.000 1.035 11 V CB -0.407 31.493 31.823 0.128 0.000 0.658 11 V HN 0.153 nan 8.190 nan 0.000 0.452 12 L N 0.820 121.979 121.223 -0.107 0.000 2.083 12 L HA -0.046 4.294 4.340 0.000 0.000 0.209 12 L C 2.449 179.206 176.870 -0.188 0.000 1.083 12 L CA 2.185 56.913 54.840 -0.186 0.000 0.752 12 L CB -0.963 41.006 42.059 -0.150 0.000 0.899 12 L HN 0.238 nan 8.230 nan 0.000 0.433 13 A N -0.921 121.831 122.820 -0.114 0.000 1.902 13 A HA -0.197 4.123 4.320 0.000 0.000 0.217 13 A C 1.957 179.472 177.584 -0.116 0.000 1.181 13 A CA 1.831 53.815 52.037 -0.089 0.000 0.623 13 A CB -0.692 18.283 19.000 -0.042 0.000 0.818 13 A HN 0.486 nan 8.150 nan 0.000 0.443 14 D N -0.370 119.960 120.400 -0.118 0.000 2.117 14 D HA -0.076 4.565 4.640 0.000 0.000 0.198 14 D C 2.017 178.050 176.300 -0.445 0.000 0.982 14 D CA 1.358 55.280 54.000 -0.129 0.000 0.828 14 D CB -0.416 40.450 40.800 0.111 0.000 0.967 14 D HN 0.215 nan 8.370 nan 0.000 0.464 15 V N 0.851 120.312 119.914 -0.756 0.000 2.453 15 V HA -0.178 3.942 4.120 0.000 0.000 0.247 15 V C 2.380 178.027 176.094 -0.745 0.000 1.048 15 V CA 1.693 63.294 62.300 -1.164 0.000 1.049 15 V CB -0.705 30.332 31.823 -1.311 0.000 0.672 15 V HN 0.217 nan 8.190 nan 0.000 0.457 16 T N 0.656 114.951 114.554 -0.433 0.000 2.708 16 T HA -0.162 4.188 4.350 0.000 0.000 0.266 16 T C 2.122 176.822 174.700 0.001 0.000 1.037 16 T CA 1.629 63.611 62.100 -0.197 0.000 1.146 16 T CB -0.440 68.389 68.868 -0.064 0.000 0.865 16 T HN 0.561 nan 8.240 nan 0.000 0.435 17 A N 1.578 124.373 122.820 -0.041 0.000 1.908 17 A HA 0.071 4.391 4.320 0.000 0.000 0.218 17 A C 2.657 180.242 177.584 0.001 0.000 1.181 17 A CA 1.986 54.044 52.037 0.034 0.000 0.627 17 A CB -1.167 17.834 19.000 0.001 0.000 0.818 17 A HN 0.520 nan 8.150 nan 0.000 0.445 18 A N -1.219 121.494 122.820 -0.178 0.000 1.902 18 A HA -0.046 4.274 4.320 0.000 0.000 0.217 18 A C 2.070 179.551 177.584 -0.172 0.000 1.181 18 A CA 1.611 53.534 52.037 -0.189 0.000 0.623 18 A CB -0.734 18.003 19.000 -0.439 0.000 0.818 18 A HN 0.764 nan 8.150 nan 0.000 0.443 19 F N -0.689 118.928 119.950 -0.554 0.000 2.102 19 F HA -0.199 4.328 4.527 0.000 0.000 0.298 19 F C 2.046 177.772 175.800 -0.124 0.000 1.105 19 F CA 1.810 59.594 58.000 -0.360 0.000 1.239 19 F CB -0.349 38.304 39.000 -0.578 0.000 0.991 19 F HN 0.281 nan 8.300 nan 0.000 0.474 20 Y N 0.192 120.516 120.300 0.040 0.000 2.314 20 Y HA -0.058 4.492 4.550 0.000 0.000 0.293 20 Y C 2.715 178.598 175.900 -0.028 0.000 1.129 20 Y CA 1.473 59.555 58.100 -0.030 0.000 1.201 20 Y CB -0.713 37.785 38.460 0.064 0.000 0.999 20 Y HN 0.019 nan 8.280 nan 0.000 0.541 21 R N -0.726 119.867 120.500 0.156 0.000 2.081 21 R HA -0.239 4.101 4.340 0.000 0.000 0.235 21 R C 2.088 178.460 176.300 0.120 0.000 1.131 21 R CA 1.636 57.813 56.100 0.127 0.000 0.960 21 R CB -0.708 29.676 30.300 0.139 0.000 0.856 21 R HN 0.433 nan 8.270 nan 0.000 0.436 22 Y N 1.467 121.797 120.300 0.050 0.000 2.181 22 Y HA -0.253 4.297 4.550 0.000 0.000 0.288 22 Y C 2.232 178.089 175.900 -0.071 0.000 1.146 22 Y CA 2.176 60.310 58.100 0.057 0.000 1.164 22 Y CB -0.141 38.426 38.460 0.179 0.000 0.982 22 Y HN 0.158 nan 8.280 nan 0.000 0.515 23 E N 0.867 121.019 120.200 -0.080 0.000 2.118 23 E HA -0.242 4.108 4.350 0.000 0.000 0.195 23 E C 2.159 178.693 176.600 -0.111 0.000 0.992 23 E CA 1.786 58.096 56.400 -0.151 0.000 0.804 23 E CB -0.292 29.293 29.700 -0.193 0.000 0.741 23 E HN 0.507 nan 8.360 nan 0.000 0.458 24 K N -0.440 119.924 120.400 -0.059 0.000 2.001 24 K HA -0.075 4.245 4.320 0.000 0.000 0.208 24 K C 2.093 178.632 176.600 -0.101 0.000 1.048 24 K CA 1.245 57.503 56.287 -0.048 0.000 0.932 24 K CB -0.334 32.163 32.500 -0.004 0.000 0.715 24 K HN 0.164 nan 8.250 nan 0.000 0.437 25 A N 1.333 124.068 122.820 -0.143 0.000 1.908 25 A HA -0.167 4.153 4.320 0.000 0.000 0.218 25 A C 2.087 179.523 177.584 -0.247 0.000 1.181 25 A CA 1.458 53.389 52.037 -0.178 0.000 0.627 25 A CB -0.643 18.239 19.000 -0.196 0.000 0.818 25 A HN 0.407 nan 8.150 nan 0.000 0.445 26 L N 0.227 121.228 121.223 -0.370 0.000 2.017 26 L HA -0.135 4.205 4.340 0.000 0.000 0.208 26 L C 2.832 179.593 176.870 -0.182 0.000 1.073 26 L CA 2.821 57.467 54.840 -0.323 0.000 0.745 26 L CB -0.693 41.158 42.059 -0.346 0.000 0.894 26 L HN 0.570 nan 8.230 nan 0.000 0.432 27 T N -4.216 110.249 114.554 -0.148 0.000 2.995 27 T HA 0.015 4.365 4.350 0.000 0.000 0.269 27 T C 1.619 176.271 174.700 -0.080 0.000 1.091 27 T CA 0.681 62.721 62.100 -0.101 0.000 1.128 27 T CB -0.732 68.090 68.868 -0.076 0.000 0.891 27 T HN 0.390 nan 8.240 nan 0.000 0.492 28 G N 0.613 109.362 108.800 -0.084 0.000 3.088 28 G HA2 0.163 4.123 3.960 0.000 0.000 0.217 28 G HA3 0.163 4.123 3.960 0.000 0.000 0.217 28 G C 0.456 175.312 174.900 -0.073 0.000 1.159 28 G CA -0.197 44.864 45.100 -0.065 0.000 0.760 28 G HN 0.492 nan 8.290 nan 0.000 0.550 29 N N 0.699 119.341 118.700 -0.096 0.000 2.725 29 N HA -0.181 4.559 4.740 0.000 0.000 0.251 29 N C -0.603 174.856 175.510 -0.086 0.000 1.031 29 N CA 0.712 53.702 53.050 -0.100 0.000 0.720 29 N CB -1.174 37.258 38.487 -0.091 0.000 0.930 29 N HN 0.296 nan 8.380 nan 0.000 0.543 30 D N 0.098 120.446 120.400 -0.088 0.000 2.558 30 D HA 0.199 4.839 4.640 0.000 0.000 0.221 30 D C 1.359 177.623 176.300 -0.060 0.000 1.143 30 D CA -0.265 53.698 54.000 -0.062 0.000 1.010 30 D CB 0.101 40.870 40.800 -0.050 0.000 1.068 30 D HN 0.133 nan 8.370 nan 0.000 0.511 31 V N 3.195 123.075 119.914 -0.057 0.000 2.380 31 V HA -0.319 3.801 4.120 0.000 0.000 0.251 31 V C 2.440 178.527 176.094 -0.012 0.000 1.063 31 V CA 2.189 64.460 62.300 -0.049 0.000 1.055 31 V CB -0.643 31.146 31.823 -0.056 0.000 0.657 31 V HN 0.619 nan 8.190 nan 0.000 0.455 32 A N -0.412 122.408 122.820 0.000 0.000 1.865 32 A HA -0.179 4.141 4.320 0.000 0.000 0.217 32 A C 2.378 179.995 177.584 0.054 0.000 1.191 32 A CA 2.281 54.334 52.037 0.027 0.000 0.623 32 A CB -0.718 18.295 19.000 0.022 0.000 0.826 32 A HN 0.349 nan 8.150 nan 0.000 0.444 33 V N 0.062 120.004 119.914 0.046 0.000 2.427 33 V HA -0.212 3.908 4.120 0.000 0.000 0.248 33 V C 2.546 178.713 176.094 0.122 0.000 1.051 33 V CA 1.738 64.087 62.300 0.081 0.000 1.048 33 V CB -0.768 31.087 31.823 0.055 0.000 0.666 33 V HN 0.550 nan 8.190 nan 0.000 0.456 34 L N 0.188 121.445 121.223 0.057 0.000 2.079 34 L HA -0.239 4.101 4.340 0.000 0.000 0.210 34 L C 2.332 179.330 176.870 0.214 0.000 1.081 34 L CA 2.125 57.029 54.840 0.107 0.000 0.752 34 L CB -0.619 41.416 42.059 -0.040 0.000 0.896 34 L HN 0.413 nan 8.230 nan 0.000 0.433 35 D N -0.173 120.304 120.400 0.129 0.000 2.123 35 D HA -0.233 4.407 4.640 0.000 0.000 0.200 35 D C 2.114 178.550 176.300 0.227 0.000 0.976 35 D CA 1.113 55.201 54.000 0.147 0.000 0.831 35 D CB 0.104 40.963 40.800 0.098 0.000 0.974 35 D HN 0.285 nan 8.370 nan 0.000 0.469 36 E N -0.105 120.216 120.200 0.202 0.000 2.049 36 E HA -0.194 4.156 4.350 0.000 0.000 0.198 36 E C 2.116 178.878 176.600 0.270 0.000 1.007 36 E CA 0.955 57.481 56.400 0.210 0.000 0.809 36 E CB -0.221 29.585 29.700 0.176 0.000 0.749 36 E HN 0.362 nan 8.360 nan 0.000 0.450 37 L N 0.185 121.603 121.223 0.325 0.000 2.465 37 L HA 0.003 4.343 4.340 0.000 0.000 0.224 37 L C 0.473 177.475 176.870 0.220 0.000 1.145 37 L CA -0.044 55.002 54.840 0.344 0.000 0.834 37 L CB -0.042 42.306 42.059 0.481 0.000 0.944 37 L HN 0.044 nan 8.230 nan 0.000 0.451 38 F N -1.336 118.682 119.950 0.114 0.000 2.399 38 F HA 0.186 4.713 4.527 0.000 0.000 0.334 38 F C 0.241 176.152 175.800 0.185 0.000 1.097 38 F CA -1.012 57.028 58.000 0.067 0.000 1.076 38 F CB 0.719 39.748 39.000 0.048 0.000 1.162 38 F HN -0.104 nan 8.300 nan 0.000 0.495 39 W N 4.407 125.728 121.300 0.034 0.000 2.264 39 W HA 0.039 4.699 4.660 0.000 0.000 0.331 39 W C -0.149 176.444 176.519 0.122 0.000 1.364 39 W CA -0.658 56.722 57.345 0.059 0.000 1.253 39 W CB -0.224 29.224 29.460 -0.021 0.000 1.215 39 W HN 0.466 nan 8.180 nan 0.000 0.561 40 H N 5.246 124.318 119.070 0.003 0.000 2.882 40 H HA 0.204 4.760 4.556 0.000 0.000 0.258 40 H C -0.650 174.396 175.328 -0.470 0.000 1.579 40 H CA 0.196 56.157 56.048 -0.145 0.000 1.340 40 H CB -0.299 29.455 29.762 -0.014 0.000 1.645 40 H HN 0.397 nan 8.280 nan 0.000 0.541 41 D N 2.401 122.383 120.400 -0.697 0.000 2.654 41 D HA -0.044 4.596 4.640 0.000 0.000 0.231 41 D C 0.783 176.764 176.300 -0.531 0.000 1.239 41 D CA -0.396 53.133 54.000 -0.786 0.000 0.790 41 D CB 1.516 41.272 40.800 -1.741 0.000 1.480 41 D HN 0.647 nan 8.370 nan 0.000 0.442 42 E N 1.746 121.727 120.200 -0.365 0.000 2.209 42 E HA -0.193 4.157 4.350 0.000 0.000 0.196 42 E C 0.723 177.220 176.600 -0.172 0.000 0.993 42 E CA 1.177 57.448 56.400 -0.215 0.000 0.819 42 E CB -0.121 29.495 29.700 -0.140 0.000 0.745 42 E HN 0.403 nan 8.360 nan 0.000 0.477 43 K N 0.831 121.080 120.400 -0.252 0.000 2.426 43 K HA 0.093 4.413 4.320 0.000 0.000 0.193 43 K C 0.335 176.927 176.600 -0.013 0.000 1.028 43 K CA 0.249 56.484 56.287 -0.087 0.000 1.047 43 K CB 0.157 32.655 32.500 -0.002 0.000 0.821 43 K HN 0.005 nan 8.250 nan 0.000 0.513 44 T N 1.780 116.272 114.554 -0.103 0.000 2.928 44 T HA 0.115 4.465 4.350 0.000 0.000 0.305 44 T C -0.045 174.646 174.700 -0.017 0.000 1.035 44 T CA -0.065 62.067 62.100 0.054 0.000 1.145 44 T CB 1.183 70.096 68.868 0.076 0.000 0.963 44 T HN -0.198 nan 8.240 nan 0.000 0.545 45 V N 4.039 123.911 119.914 -0.070 0.000 2.588 45 V HA 0.580 4.700 4.120 0.000 0.000 0.304 45 V C 0.010 175.925 176.094 -0.299 0.000 1.042 45 V CA -0.963 61.151 62.300 -0.309 0.000 0.877 45 V CB 1.844 33.369 31.823 -0.496 0.000 0.996 45 V HN 0.790 nan 8.190 nan 0.000 0.425 46 R N 3.438 123.719 120.500 -0.366 0.000 2.435 46 R HA 0.476 4.816 4.340 0.000 0.000 0.308 46 R C -1.947 174.171 176.300 -0.302 0.000 0.975 46 R CA -0.574 55.378 56.100 -0.248 0.000 0.867 46 R CB 1.044 31.253 30.300 -0.152 0.000 1.171 46 R HN 0.618 nan 8.270 nan 0.000 0.470 47 Y N 2.511 122.660 120.300 -0.251 0.000 2.404 47 Y HA 0.437 4.987 4.550 0.000 0.000 0.344 47 Y C 0.935 176.765 175.900 -0.117 0.000 0.970 47 Y CA -0.689 57.242 58.100 -0.281 0.000 1.180 47 Y CB 1.653 39.810 38.460 -0.505 0.000 1.138 47 Y HN 0.725 nan 8.280 nan 0.000 0.510 48 G N 0.917 109.713 108.800 -0.006 0.000 2.613 48 G HA2 0.490 4.450 3.960 0.000 0.000 0.303 48 G HA3 0.490 4.450 3.960 0.000 0.000 0.303 48 G C 0.761 175.704 174.900 0.072 0.000 1.312 48 G CA -0.287 44.805 45.100 -0.014 0.000 1.036 48 G HN 0.684 nan 8.290 nan 0.000 0.513 49 A N -1.143 121.739 122.820 0.104 0.000 1.908 49 A HA 0.208 4.529 4.320 0.000 0.000 0.218 49 A C 1.952 179.582 177.584 0.076 0.000 1.181 49 A CA 2.219 54.325 52.037 0.116 0.000 0.627 49 A CB -0.464 18.623 19.000 0.145 0.000 0.818 49 A HN 1.439 nan 8.150 nan 0.000 0.445 50 G N -0.626 108.212 108.800 0.065 0.000 4.100 50 G HA2 0.466 4.426 3.960 0.000 0.000 0.294 50 G HA3 0.466 4.426 3.960 0.000 0.000 0.294 50 G C -0.327 174.591 174.900 0.030 0.000 1.040 50 G CA 0.447 45.577 45.100 0.051 0.000 0.829 50 G HN 0.528 nan 8.290 nan 0.000 0.505 51 E N -0.245 119.947 120.200 -0.014 0.000 2.380 51 E HA 0.161 4.511 4.350 0.000 0.000 0.281 51 E C -1.908 174.650 176.600 -0.069 0.000 0.999 51 E CA -0.903 55.475 56.400 -0.037 0.000 0.800 51 E CB 0.479 30.157 29.700 -0.037 0.000 1.228 51 E HN 0.067 nan 8.360 nan 0.000 0.436 52 N N 1.590 120.274 118.700 -0.027 0.000 2.446 52 N HA 0.515 5.255 4.740 0.000 0.000 0.265 52 N C -0.864 174.611 175.510 -0.058 0.000 0.975 52 N CA -0.483 52.578 53.050 0.018 0.000 0.928 52 N CB 1.639 40.173 38.487 0.078 0.000 1.160 52 N HN 0.242 nan 8.380 nan 0.000 0.495 53 L N 2.590 123.659 121.223 -0.258 0.000 2.341 53 L HA 0.527 4.867 4.340 0.000 0.000 0.278 53 L C -1.204 175.377 176.870 -0.482 0.000 1.005 53 L CA -0.918 53.772 54.840 -0.252 0.000 0.818 53 L CB 0.940 42.860 42.059 -0.232 0.000 1.259 53 L HN 0.459 nan 8.230 nan 0.000 0.418 54 Y N 1.098 121.370 120.300 -0.047 0.000 2.350 54 Y HA 0.705 5.255 4.550 0.000 0.000 0.338 54 Y C 0.756 176.610 175.900 -0.077 0.000 0.961 54 Y CA -0.607 57.456 58.100 -0.062 0.000 1.100 54 Y CB 2.210 40.649 38.460 -0.035 0.000 1.179 54 Y HN 0.790 nan 8.280 nan 0.000 0.454 55 G N 1.949 110.756 108.800 0.011 0.000 2.712 55 G HA2 -0.229 3.731 3.960 0.000 0.000 0.686 55 G HA3 -0.229 3.731 3.960 0.000 0.000 0.686 55 G C 0.062 174.896 174.900 -0.110 0.000 1.321 55 G CA -0.377 44.681 45.100 -0.070 0.000 0.813 55 G HN 0.714 nan 8.290 nan 0.000 0.599 56 I N 0.371 120.828 120.570 -0.189 0.000 2.394 56 I HA 0.007 4.177 4.170 0.000 0.000 0.251 56 I C 2.264 178.281 176.117 -0.168 0.000 1.136 56 I CA 2.498 63.672 61.300 -0.210 0.000 1.425 56 I CB -0.177 37.575 38.000 -0.413 0.000 1.079 56 I HN 0.792 nan 8.210 nan 0.000 0.425 57 E N 0.262 120.373 120.200 -0.148 0.000 2.051 57 E HA -0.249 4.101 4.350 0.000 0.000 0.192 57 E C 2.050 178.623 176.600 -0.045 0.000 0.991 57 E CA 1.470 57.818 56.400 -0.087 0.000 0.799 57 E CB -0.078 29.582 29.700 -0.067 0.000 0.748 57 E HN 0.580 nan 8.360 nan 0.000 0.449 58 E N 0.261 120.441 120.200 -0.034 0.000 2.077 58 E HA -0.187 4.163 4.350 0.000 0.000 0.193 58 E C 2.222 178.822 176.600 -0.001 0.000 0.989 58 E CA 1.054 57.451 56.400 -0.004 0.000 0.800 58 E CB -0.111 29.595 29.700 0.010 0.000 0.746 58 E HN 0.366 nan 8.360 nan 0.000 0.452 59 I N 0.848 121.385 120.570 -0.056 0.000 2.264 59 I HA -0.289 3.881 4.170 0.000 0.000 0.248 59 I C 2.490 178.600 176.117 -0.011 0.000 1.111 59 I CA 1.158 62.410 61.300 -0.080 0.000 1.382 59 I CB -0.212 37.659 38.000 -0.216 0.000 1.060 59 I HN 0.035 nan 8.210 nan 0.000 0.418 60 R N 0.646 121.126 120.500 -0.034 0.000 2.066 60 R HA -0.092 4.248 4.340 0.000 0.000 0.232 60 R C 2.535 178.834 176.300 -0.002 0.000 1.131 60 R CA 1.364 57.451 56.100 -0.022 0.000 0.955 60 R CB -0.501 29.784 30.300 -0.025 0.000 0.851 60 R HN 0.348 nan 8.270 nan 0.000 0.432 61 A N 1.248 124.076 122.820 0.015 0.000 1.873 61 A HA -0.258 4.062 4.320 0.000 0.000 0.218 61 A C 2.000 179.603 177.584 0.032 0.000 1.193 61 A CA 1.653 53.702 52.037 0.020 0.000 0.629 61 A CB -0.851 18.169 19.000 0.034 0.000 0.826 61 A HN 0.424 nan 8.150 nan 0.000 0.447 62 F N 0.816 120.728 119.950 -0.063 0.000 2.091 62 F HA -0.252 4.275 4.527 0.000 0.000 0.299 62 F C 2.403 178.163 175.800 -0.067 0.000 1.103 62 F CA 2.189 60.152 58.000 -0.062 0.000 1.228 62 F CB -0.185 38.769 39.000 -0.077 0.000 0.984 62 F HN 0.080 nan 8.300 nan 0.000 0.477 63 R N 0.704 121.078 120.500 -0.209 0.000 2.091 63 R HA -0.138 4.202 4.340 0.000 0.000 0.238 63 R C 2.342 178.472 176.300 -0.282 0.000 1.136 63 R CA 1.814 57.730 56.100 -0.307 0.000 0.959 63 R CB -1.378 28.850 30.300 -0.121 0.000 0.856 63 R HN 0.412 nan 8.270 nan 0.000 0.437 64 L N 0.017 121.135 121.223 -0.176 0.000 2.240 64 L HA 0.016 4.356 4.340 0.000 0.000 0.211 64 L C 2.389 179.169 176.870 -0.152 0.000 1.106 64 L CA 0.901 55.660 54.840 -0.135 0.000 0.793 64 L CB -0.371 41.641 42.059 -0.079 0.000 0.927 64 L HN 0.115 nan 8.230 nan 0.000 0.446 65 A N -0.454 122.257 122.820 -0.182 0.000 2.123 65 A HA -0.048 4.272 4.320 0.000 0.000 0.214 65 A C 1.445 178.900 177.584 -0.216 0.000 1.152 65 A CA 0.057 52.002 52.037 -0.152 0.000 0.728 65 A CB -0.232 18.713 19.000 -0.092 0.000 0.814 65 A HN 0.231 nan 8.150 nan 0.000 0.464 66 R N 1.031 121.301 120.500 -0.384 0.000 2.491 66 R HA 0.280 4.620 4.340 0.000 0.000 0.283 66 R C -2.605 173.559 176.300 -0.226 0.000 1.072 66 R CA -1.458 54.394 56.100 -0.412 0.000 1.048 66 R CB 0.216 30.067 30.300 -0.749 0.000 0.983 66 R HN 0.082 nan 8.270 nan 0.000 0.450 67 P HA 0.037 nan 4.420 nan 0.000 0.271 67 P C -0.186 177.060 177.300 -0.091 0.000 1.216 67 P CA -0.123 62.922 63.100 -0.093 0.000 0.776 67 P CB 1.236 32.903 31.700 -0.055 0.000 0.881 68 S N 0.673 116.328 115.700 -0.074 0.000 2.528 68 S HA 0.225 4.695 4.470 0.000 0.000 0.219 68 S C 0.961 175.532 174.600 -0.047 0.000 0.985 68 S CA -0.198 57.962 58.200 -0.068 0.000 0.914 68 S CB -0.344 62.818 63.200 -0.063 0.000 0.776 68 S HN 0.599 nan 8.310 nan 0.000 0.526 69 A N 1.283 124.082 122.820 -0.036 0.000 2.477 69 A HA 0.543 4.863 4.320 0.000 0.000 0.246 69 A C 1.503 179.078 177.584 -0.015 0.000 1.078 69 A CA 0.123 52.147 52.037 -0.022 0.000 0.770 69 A CB -0.987 18.004 19.000 -0.015 0.000 1.011 69 A HN 1.456 nan 8.150 nan 0.000 0.494 70 G N 1.286 110.081 108.800 -0.009 0.000 2.233 70 G HA2 -0.264 3.696 3.960 0.000 0.000 0.270 70 G HA3 -0.264 3.696 3.960 0.000 0.000 0.270 70 G C 0.643 175.541 174.900 -0.003 0.000 1.011 70 G CA 0.650 45.750 45.100 0.001 0.000 0.762 70 G HN 0.816 nan 8.290 nan 0.000 0.511 71 L N -0.379 120.831 121.223 -0.022 0.000 2.362 71 L HA 0.063 4.403 4.340 0.000 0.000 0.219 71 L C 1.640 178.480 176.870 -0.049 0.000 1.134 71 L CA 0.761 55.577 54.840 -0.041 0.000 0.807 71 L CB -0.168 41.856 42.059 -0.059 0.000 0.927 71 L HN 0.332 nan 8.230 nan 0.000 0.447 72 D N 0.884 121.266 120.400 -0.029 0.000 2.399 72 D HA 0.168 4.808 4.640 0.000 0.000 0.241 72 D C 0.133 176.428 176.300 -0.009 0.000 1.133 72 D CA 0.089 54.075 54.000 -0.023 0.000 0.890 72 D CB 0.641 41.437 40.800 -0.007 0.000 1.201 72 D HN 0.147 nan 8.370 nan 0.000 0.432 73 R N 0.685 121.181 120.500 -0.006 0.000 2.733 73 R HA 0.769 5.109 4.340 0.000 0.000 0.272 73 R C -1.840 174.503 176.300 0.072 0.000 1.029 73 R CA -1.224 54.900 56.100 0.040 0.000 0.888 73 R CB 0.685 30.974 30.300 -0.019 0.000 1.251 73 R HN 0.288 nan 8.270 nan 0.000 0.464 74 A N 2.197 125.094 122.820 0.129 0.000 2.318 74 A HA 0.586 4.906 4.320 0.000 0.000 0.324 74 A C -0.420 177.281 177.584 0.195 0.000 1.170 74 A CA -0.930 51.187 52.037 0.133 0.000 0.810 74 A CB 0.885 19.951 19.000 0.111 0.000 1.198 74 A HN 0.566 nan 8.150 nan 0.000 0.484 75 L N 1.662 123.002 121.223 0.195 0.000 2.399 75 L HA 0.696 5.036 4.340 0.000 0.000 0.266 75 L C 0.597 177.581 176.870 0.189 0.000 1.114 75 L CA -0.467 54.518 54.840 0.241 0.000 0.804 75 L CB 1.146 43.371 42.059 0.277 0.000 1.146 75 L HN 0.881 nan 8.230 nan 0.000 0.451 76 R N 1.587 122.194 120.500 0.178 0.000 2.566 76 R HA 0.221 4.561 4.340 0.000 0.000 0.271 76 R C -0.955 175.400 176.300 0.092 0.000 1.071 76 R CA -0.611 55.558 56.100 0.115 0.000 0.915 76 R CB 1.119 31.472 30.300 0.087 0.000 1.228 76 R HN 0.741 nan 8.270 nan 0.000 0.449 77 N N 1.332 120.070 118.700 0.063 0.000 2.738 77 N HA -0.134 4.606 4.740 0.000 0.000 0.249 77 N C -1.332 174.196 175.510 0.030 0.000 1.047 77 N CA 1.623 54.695 53.050 0.036 0.000 0.707 77 N CB -1.000 37.500 38.487 0.022 0.000 0.937 77 N HN 0.631 nan 8.380 nan 0.000 0.545 78 T N 0.279 114.855 114.554 0.037 0.000 2.794 78 T HA 0.427 4.777 4.350 0.000 0.000 0.296 78 T C 0.658 175.311 174.700 -0.078 0.000 0.949 78 T CA -0.290 61.802 62.100 -0.014 0.000 1.101 78 T CB 1.752 70.632 68.868 0.019 0.000 0.905 78 T HN -0.016 nan 8.240 nan 0.000 0.516 79 V N 5.565 125.403 119.914 -0.126 0.000 2.444 79 V HA 0.494 4.614 4.120 0.000 0.000 0.294 79 V C -0.231 175.731 176.094 -0.221 0.000 1.022 79 V CA -0.800 61.420 62.300 -0.134 0.000 0.850 79 V CB 1.437 33.214 31.823 -0.077 0.000 0.992 79 V HN 0.792 nan 8.190 nan 0.000 0.426 80 I N 3.912 124.329 120.570 -0.255 0.000 2.418 80 I HA 0.566 4.736 4.170 0.000 0.000 0.287 80 I C -0.290 175.677 176.117 -0.250 0.000 1.008 80 I CA -0.155 60.952 61.300 -0.322 0.000 1.104 80 I CB 2.206 39.939 38.000 -0.445 0.000 1.264 80 I HN 0.524 nan 8.210 nan 0.000 0.438 81 T N 2.907 117.321 114.554 -0.233 0.000 2.881 81 T HA 0.448 4.798 4.350 0.000 0.000 0.290 81 T C -0.066 174.381 174.700 -0.421 0.000 1.000 81 T CA -0.681 61.234 62.100 -0.309 0.000 0.978 81 T CB 1.826 70.533 68.868 -0.270 0.000 0.997 81 T HN 0.688 nan 8.240 nan 0.000 0.443 82 T N 0.422 114.682 114.554 -0.490 0.000 2.895 82 T HA 0.701 5.052 4.350 0.000 0.000 0.283 82 T C -1.200 173.134 174.700 -0.610 0.000 1.014 82 T CA -0.732 61.133 62.100 -0.392 0.000 1.037 82 T CB 0.725 69.474 68.868 -0.198 0.000 1.006 82 T HN 0.469 nan 8.240 nan 0.000 0.468 83 Y N 1.304 121.609 120.300 0.009 0.000 2.326 83 Y HA 0.576 5.126 4.550 0.000 0.000 0.331 83 Y C 1.310 177.209 175.900 -0.001 0.000 0.962 83 Y CA 0.019 58.120 58.100 0.001 0.000 1.167 83 Y CB 1.443 39.899 38.460 -0.006 0.000 1.148 83 Y HN 1.360 nan 8.280 nan 0.000 0.463 84 G N 2.412 111.268 108.800 0.093 0.000 2.574 84 G HA2 -0.355 3.605 3.960 0.000 0.000 0.282 84 G HA3 -0.355 3.605 3.960 0.000 0.000 0.282 84 G C 0.663 175.616 174.900 0.089 0.000 1.257 84 G CA 0.580 45.716 45.100 0.060 0.000 0.956 84 G HN 0.980 nan 8.290 nan 0.000 0.560 85 H N 1.430 120.555 119.070 0.091 0.000 2.586 85 H HA 0.388 4.944 4.556 0.000 0.000 0.273 85 H C 0.301 175.706 175.328 0.129 0.000 0.997 85 H CA 1.051 57.163 56.048 0.106 0.000 1.177 85 H CB 0.315 30.108 29.762 0.051 0.000 1.471 85 H HN 0.730 nan 8.280 nan 0.000 0.538 89 V N 0.736 120.779 119.914 0.215 0.000 2.487 89 V HA 0.760 4.880 4.120 0.000 0.000 0.298 89 V C 0.328 176.452 176.094 0.050 0.000 1.028 89 V CA 0.032 62.440 62.300 0.180 0.000 0.860 89 V CB 1.541 33.477 31.823 0.188 0.000 0.991 89 V HN 1.801 nan 8.190 nan 0.000 0.427 90 A N 3.667 126.534 122.820 0.078 0.000 2.287 90 A HA 0.863 5.183 4.320 0.000 0.000 0.317 90 A C -0.116 177.460 177.584 -0.013 0.000 1.220 90 A CA -0.384 51.584 52.037 -0.115 0.000 0.835 90 A CB 1.088 19.976 19.000 -0.187 0.000 1.180 90 A HN 0.724 nan 8.150 nan 0.000 0.500 91 S N 0.654 116.311 115.700 -0.072 0.000 2.536 91 S HA 0.879 5.349 4.470 0.000 0.000 0.298 91 S C -0.327 174.283 174.600 0.016 0.000 1.083 91 S CA -0.544 57.663 58.200 0.013 0.000 0.995 91 S CB 1.878 65.081 63.200 0.005 0.000 1.058 91 S HN 0.958 nan 8.310 nan 0.000 0.488 92 T N 1.424 116.045 114.554 0.111 0.000 2.886 92 T HA 0.330 4.680 4.350 0.000 0.000 0.330 92 T C -1.793 173.008 174.700 0.167 0.000 1.488 92 T CA -0.587 61.604 62.100 0.152 0.000 1.054 92 T CB 1.175 70.210 68.868 0.279 0.000 1.348 92 T HN 0.615 nan 8.240 nan 0.000 0.489 93 E N 1.694 121.965 120.200 0.118 0.000 2.250 93 E HA 0.716 5.066 4.350 0.000 0.000 0.269 93 E C -0.840 175.861 176.600 0.168 0.000 1.018 93 E CA -0.633 55.788 56.400 0.035 0.000 0.873 93 E CB 1.135 30.823 29.700 -0.020 0.000 1.134 93 E HN 0.491 nan 8.360 nan 0.000 0.403 94 F N -1.730 118.260 119.950 0.066 0.000 2.685 94 F HA 0.729 5.256 4.527 0.000 0.000 0.315 94 F C -0.678 175.155 175.800 0.054 0.000 1.126 94 F CA -0.913 57.129 58.000 0.070 0.000 0.950 94 F CB 1.346 40.397 39.000 0.084 0.000 1.360 94 F HN 0.385 nan 8.300 nan 0.000 0.469 95 T N -1.284 113.459 114.554 0.315 0.000 2.864 95 T HA 0.750 5.101 4.350 0.000 0.000 0.299 95 T C -1.262 173.578 174.700 0.235 0.000 1.166 95 T CA -1.207 61.005 62.100 0.187 0.000 1.007 95 T CB 2.412 71.335 68.868 0.091 0.000 1.219 95 T HN 0.927 nan 8.240 nan 0.000 0.506 96 R N 0.299 120.897 120.500 0.164 0.000 2.744 96 R HA 0.501 4.842 4.340 0.000 0.000 0.279 96 R C 1.362 177.710 176.300 0.080 0.000 0.977 96 R CA -0.498 55.676 56.100 0.125 0.000 0.906 96 R CB 1.784 32.162 30.300 0.130 0.000 1.197 96 R HN 0.990 nan 8.270 nan 0.000 0.463 97 T N -1.312 113.280 114.554 0.062 0.000 2.778 97 T HA -0.179 4.171 4.350 0.000 0.000 0.269 97 T C 1.834 176.558 174.700 0.040 0.000 1.050 97 T CA 1.519 63.646 62.100 0.045 0.000 1.137 97 T CB -0.253 68.636 68.868 0.035 0.000 0.860 97 T HN 0.770 nan 8.240 nan 0.000 0.468 98 G N 1.841 110.667 108.800 0.043 0.000 2.464 98 G HA2 0.270 4.230 3.960 0.000 0.000 0.214 98 G HA3 0.270 4.230 3.960 0.000 0.000 0.214 98 G C 1.030 175.952 174.900 0.038 0.000 1.218 98 G CA 0.631 45.754 45.100 0.037 0.000 0.794 98 G HN 0.915 nan 8.290 nan 0.000 0.542 99 S N -0.801 114.927 115.700 0.047 0.000 2.600 99 S HA 0.553 5.023 4.470 0.000 0.000 0.265 99 S C 1.306 175.925 174.600 0.032 0.000 1.325 99 S CA 0.748 58.973 58.200 0.042 0.000 1.002 99 S CB 0.246 63.478 63.200 0.054 0.000 0.921 99 S HN 0.672 nan 8.310 nan 0.000 0.554 100 T N 0.013 114.580 114.554 0.021 0.000 3.015 100 T HA 0.555 4.905 4.350 0.000 0.000 0.250 100 T C 1.113 175.814 174.700 0.002 0.000 1.057 100 T CA 1.316 63.423 62.100 0.012 0.000 1.066 100 T CB -0.643 68.230 68.868 0.009 0.000 0.959 100 T HN 1.070 nan 8.240 nan 0.000 0.488 101 K N 1.694 122.094 120.400 0.001 0.000 2.382 101 K HA 0.563 4.883 4.320 0.000 0.000 0.275 101 K C -0.077 176.492 176.600 -0.051 0.000 1.009 101 K CA -0.328 55.947 56.287 -0.020 0.000 0.970 101 K CB -0.357 32.137 32.500 -0.010 0.000 0.934 101 K HN 0.320 nan 8.250 nan 0.000 0.479 102 I N 2.590 123.106 120.570 -0.090 0.000 2.342 102 I HA 0.340 4.510 4.170 0.000 0.000 0.291 102 I C 1.059 176.996 176.117 -0.300 0.000 1.010 102 I CA -0.803 60.401 61.300 -0.160 0.000 1.308 102 I CB 0.762 38.688 38.000 -0.122 0.000 1.400 102 I HN 0.762 nan 8.210 nan 0.000 0.488 103 G N 6.611 115.044 108.800 -0.612 0.000 2.389 103 G HA2 0.673 4.633 3.960 0.000 0.000 0.317 103 G HA3 0.673 4.633 3.960 0.000 0.000 0.317 103 G C -0.437 173.787 174.900 -1.125 0.000 1.137 103 G CA -0.521 43.857 45.100 -1.204 0.000 0.870 103 G HN 0.507 nan 8.290 nan 0.000 0.496 104 R N 0.313 120.449 120.500 -0.607 0.000 2.686 104 R HA 0.574 4.914 4.340 0.000 0.000 0.286 104 R C -0.180 176.192 176.300 0.120 0.000 0.969 104 R CA -0.690 55.297 56.100 -0.189 0.000 0.898 104 R CB 2.319 32.535 30.300 -0.140 0.000 1.183 104 R HN 0.646 nan 8.270 nan 0.000 0.456 108 T N 1.338 115.809 114.554 -0.139 0.000 2.772 108 T HA 0.512 4.862 4.350 0.000 0.000 0.288 108 T C -1.215 173.410 174.700 -0.125 0.000 0.994 108 T CA -0.420 61.662 62.100 -0.029 0.000 0.951 108 T CB 0.307 69.147 68.868 -0.046 0.000 0.933 108 T HN 0.255 nan 8.240 nan 0.000 0.447 109 W N 2.399 123.685 121.300 -0.024 0.000 2.469 109 W HA 0.653 5.313 4.660 0.000 0.000 0.320 109 W C -0.635 175.995 176.519 0.186 0.000 1.086 109 W CA -0.694 56.689 57.345 0.063 0.000 1.211 109 W CB 1.114 30.627 29.460 0.089 0.000 1.298 109 W HN 0.288 nan 8.180 nan 0.000 0.525 110 V N 3.096 123.212 119.914 0.336 0.000 2.656 110 V HA 0.365 4.485 4.120 0.000 0.000 0.307 110 V C 0.091 176.103 176.094 -0.136 0.000 1.051 110 V CA -1.599 60.751 62.300 0.083 0.000 0.893 110 V CB 1.490 33.195 31.823 -0.196 0.000 0.999 110 V HN 0.507 nan 8.190 nan 0.000 0.426 114 E N 1.694 121.896 120.200 0.004 0.000 2.442 114 E HA 0.402 4.753 4.350 0.000 0.000 0.195 114 E C 0.892 177.521 176.600 0.049 0.000 1.030 114 E CA 1.364 57.786 56.400 0.036 0.000 0.869 114 E CB 0.445 30.183 29.700 0.064 0.000 0.857 114 E HN 0.329 nan 8.360 nan 0.000 0.505 115 G N 0.315 109.120 108.800 0.009 0.000 2.361 115 G HA2 0.011 3.971 3.960 0.000 0.000 0.331 115 G HA3 0.011 3.971 3.960 0.000 0.000 0.331 115 G C -1.812 173.105 174.900 0.029 0.000 1.324 115 G CA -0.706 44.412 45.100 0.031 0.000 0.984 115 G HN 0.109 nan 8.290 nan 0.000 0.586 116 W N 1.022 122.414 121.300 0.152 0.000 2.264 116 W HA 0.594 5.255 4.660 0.000 0.000 0.331 116 W C 0.957 177.680 176.519 0.340 0.000 1.364 116 W CA 0.194 57.686 57.345 0.244 0.000 1.253 116 W CB 0.565 30.165 29.460 0.233 0.000 1.215 116 W HN 0.308 nan 8.180 nan 0.000 0.561 117 R N 3.660 124.447 120.500 0.479 0.000 2.673 117 R HA 0.436 4.776 4.340 0.000 0.000 0.281 117 R C -0.892 175.270 176.300 -0.231 0.000 0.991 117 R CA -1.287 54.888 56.100 0.125 0.000 0.896 117 R CB 1.575 31.915 30.300 0.066 0.000 1.201 117 R HN 0.497 nan 8.270 nan 0.000 0.457 118 I N 2.865 122.975 120.570 -0.767 0.000 2.396 118 I HA 0.003 4.173 4.170 0.000 0.000 0.289 118 I C 1.829 177.545 176.117 -0.668 0.000 1.056 118 I CA -0.140 60.451 61.300 -1.183 0.000 1.365 118 I CB 1.142 37.976 38.000 -1.942 0.000 1.407 118 I HN 0.454 nan 8.210 nan 0.000 0.509 119 V N 3.432 123.101 119.914 -0.409 0.000 3.307 119 V HA 0.508 4.628 4.120 0.000 0.000 0.253 119 V C 0.689 176.740 176.094 -0.072 0.000 1.149 119 V CA 0.554 62.796 62.300 -0.097 0.000 1.112 119 V CB 0.043 31.744 31.823 -0.203 0.000 0.777 119 V HN 0.729 nan 8.190 nan 0.000 0.464 120 A N -0.343 122.337 122.820 -0.233 0.000 2.540 120 A HA 0.933 5.253 4.320 0.000 0.000 0.297 120 A C -0.693 176.762 177.584 -0.215 0.000 1.056 120 A CA 0.092 52.021 52.037 -0.180 0.000 0.700 120 A CB 1.371 20.294 19.000 -0.129 0.000 1.280 120 A HN 1.621 nan 8.150 nan 0.000 0.398 121 A N 1.358 124.098 122.820 -0.132 0.000 2.515 121 A HA 0.821 5.141 4.320 0.000 0.000 0.298 121 A C -1.161 176.461 177.584 0.063 0.000 1.059 121 A CA -0.308 51.710 52.037 -0.032 0.000 0.698 121 A CB 1.115 20.139 19.000 0.039 0.000 1.289 121 A HN 1.292 nan 8.150 nan 0.000 0.404 122 H N 1.087 120.180 119.070 0.037 0.000 2.906 122 H HA 0.605 5.161 4.556 0.000 0.000 0.324 122 H C -1.706 173.700 175.328 0.130 0.000 0.973 122 H CA -0.610 55.502 56.048 0.107 0.000 1.321 122 H CB 1.358 31.200 29.762 0.134 0.000 1.535 122 H HN 0.474 nan 8.280 nan 0.000 0.518 123 V N 4.510 124.655 119.914 0.385 0.000 2.513 123 V HA 0.505 4.625 4.120 0.000 0.000 0.299 123 V C -0.302 175.944 176.094 0.253 0.000 1.035 123 V CA -0.424 62.049 62.300 0.288 0.000 0.889 123 V CB 1.470 33.465 31.823 0.287 0.000 0.988 123 V HN 0.890 nan 8.190 nan 0.000 0.440 124 S N 4.537 120.317 115.700 0.133 0.000 2.588 124 S HA 0.789 5.259 4.470 0.000 0.000 0.269 124 S C -1.276 173.316 174.600 -0.013 0.000 1.157 124 S CA -0.887 57.352 58.200 0.065 0.000 0.824 124 S CB 1.471 64.656 63.200 -0.026 0.000 1.126 124 S HN 0.430 nan 8.310 nan 0.000 0.464 127 S N 0.000 115.682 115.700 -0.030 0.000 2.498 127 S HA 0.000 4.470 4.470 0.000 0.000 0.327 127 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 127 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 127 S HN 0.000 nan 8.310 nan 0.000 0.517