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 2jgs_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSKESPLHGT QNTINKRTQP TFGFTVNWKF SESTTVFTGQ cFIDRNGKEV DATA SEQUENCE LKTMWLLRSS VNDIGDDWKA TRVGIMIFTR LXXXXXXXXX XXXXXcSLTG DATA SEQUENCE KWTNDLGSNM TIGAVNSRGE FTGTYITAVT 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.839 174.900 -0.102 0.000 0.946 1 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 2 S N 0.407 116.026 115.700 -0.134 0.000 2.672 2 S HA 0.499 4.969 4.470 0.000 0.000 0.276 2 S C 0.338 174.883 174.600 -0.091 0.000 1.207 2 S CA -0.531 57.517 58.200 -0.254 0.000 1.002 2 S CB 1.687 64.567 63.200 -0.534 0.000 0.998 2 S HN 0.331 nan 8.310 nan 0.000 0.542 3 K N 2.065 122.421 120.400 -0.073 0.000 2.550 3 K HA -0.086 4.234 4.320 0.000 0.000 0.280 3 K C 0.550 177.272 176.600 0.203 0.000 0.987 3 K CA 0.330 56.676 56.287 0.098 0.000 1.048 3 K CB 0.196 32.820 32.500 0.207 0.000 0.879 3 K HN 0.665 nan 8.250 nan 0.000 0.491 4 E N 2.128 122.426 120.200 0.162 0.000 2.360 4 E HA 0.094 4.444 4.350 0.000 0.000 0.269 4 E C -0.983 175.747 176.600 0.216 0.000 1.022 4 E CA -0.363 56.145 56.400 0.180 0.000 0.887 4 E CB 1.128 30.886 29.700 0.097 0.000 0.990 4 E HN 0.253 nan 8.360 nan 0.000 0.426 5 S N 3.518 119.358 115.700 0.234 0.000 2.536 5 S HA 0.472 4.942 4.470 0.000 0.000 0.298 5 S C -2.431 172.188 174.600 0.031 0.000 1.083 5 S CA -1.358 56.929 58.200 0.146 0.000 0.995 5 S CB 1.762 65.052 63.200 0.150 0.000 1.058 5 S HN 0.555 nan 8.310 nan 0.000 0.488 6 P HA 0.442 nan 4.420 nan 0.000 0.277 6 P C -1.309 175.938 177.300 -0.088 0.000 1.240 6 P CA -0.620 62.455 63.100 -0.042 0.000 0.798 6 P CB 0.407 32.128 31.700 0.034 0.000 0.979 7 L N -0.020 121.104 121.223 -0.165 0.000 2.388 7 L HA 0.773 5.113 4.340 0.000 0.000 0.264 7 L C -1.030 175.675 176.870 -0.276 0.000 0.998 7 L CA -0.708 54.056 54.840 -0.127 0.000 0.817 7 L CB 1.873 43.815 42.059 -0.195 0.000 1.338 7 L HN 0.291 nan 8.230 nan 0.000 0.414 8 H N 0.581 119.615 119.070 -0.060 0.000 2.865 8 H HA 0.910 5.466 4.556 0.000 0.000 0.362 8 H C -0.156 175.036 175.328 -0.227 0.000 1.114 8 H CA 0.001 55.952 56.048 -0.163 0.000 1.208 8 H CB 2.280 31.967 29.762 -0.125 0.000 1.727 8 H HN 1.142 nan 8.280 nan 0.000 0.534 9 G N 0.427 108.887 108.800 -0.567 0.000 2.663 9 G HA2 0.594 4.554 3.960 0.000 0.000 0.299 9 G HA3 0.594 4.554 3.960 0.000 0.000 0.299 9 G C -1.378 172.988 174.900 -0.891 0.000 1.372 9 G CA -0.770 43.913 45.100 -0.695 0.000 0.781 9 G HN 0.566 nan 8.290 nan 0.000 0.491 10 T N 0.009 114.355 114.554 -0.346 0.000 2.916 10 T HA 0.584 4.934 4.350 0.000 0.000 0.305 10 T C -0.567 174.329 174.700 0.327 0.000 1.119 10 T CA -0.686 61.398 62.100 -0.025 0.000 1.008 10 T CB 1.927 70.799 68.868 0.008 0.000 1.129 10 T HN 0.880 nan 8.240 nan 0.000 0.480 11 Q N 1.367 121.385 119.800 0.363 0.000 2.297 11 Q HA 0.769 5.109 4.340 0.000 0.000 0.268 11 Q C -1.227 174.880 176.000 0.177 0.000 1.045 11 Q CA -1.005 54.991 55.803 0.322 0.000 0.861 11 Q CB 1.487 30.402 28.738 0.294 0.000 1.344 11 Q HN 0.436 nan 8.270 nan 0.000 0.452 12 N N 0.411 119.194 118.700 0.139 0.000 2.430 12 N HA 0.460 5.200 4.740 0.000 0.000 0.290 12 N C -2.069 173.478 175.510 0.062 0.000 1.063 12 N CA -0.096 53.004 53.050 0.083 0.000 0.883 12 N CB 2.623 41.149 38.487 0.064 0.000 1.465 12 N HN 0.752 nan 8.380 nan 0.000 0.493 13 T N 2.479 117.063 114.554 0.049 0.000 2.889 13 T HA 0.581 4.931 4.350 0.000 0.000 0.315 13 T C 0.201 174.918 174.700 0.029 0.000 1.291 13 T CA -0.409 61.712 62.100 0.036 0.000 1.028 13 T CB 0.779 69.668 68.868 0.035 0.000 1.235 13 T HN 0.365 nan 8.240 nan 0.000 0.491 14 I N 1.550 122.135 120.570 0.024 0.000 3.650 14 I HA 0.348 4.518 4.170 0.000 0.000 0.261 14 I C 0.668 176.797 176.117 0.020 0.000 1.154 14 I CA -0.397 60.916 61.300 0.021 0.000 1.418 14 I CB 0.171 38.183 38.000 0.019 0.000 1.539 14 I HN 0.411 nan 8.210 nan 0.000 0.449 15 N N 2.231 120.943 118.700 0.020 0.000 2.422 15 N HA 0.069 4.809 4.740 0.000 0.000 0.264 15 N C 0.576 176.098 175.510 0.021 0.000 1.063 15 N CA 0.163 53.225 53.050 0.020 0.000 0.959 15 N CB 1.166 39.666 38.487 0.021 0.000 1.087 15 N HN -0.019 nan 8.380 nan 0.000 0.483 16 K N 3.119 123.531 120.400 0.020 0.000 2.362 16 K HA -0.019 4.301 4.320 0.000 0.000 0.200 16 K C 1.395 178.008 176.600 0.022 0.000 1.046 16 K CA 0.661 56.960 56.287 0.020 0.000 0.952 16 K CB 0.093 32.604 32.500 0.019 0.000 0.753 16 K HN 0.532 nan 8.250 nan 0.000 0.466 17 R N 0.556 121.071 120.500 0.025 0.000 2.120 17 R HA -0.053 4.287 4.340 0.000 0.000 0.234 17 R C 0.625 176.947 176.300 0.036 0.000 1.123 17 R CA 1.221 57.339 56.100 0.030 0.000 0.975 17 R CB -0.192 30.126 30.300 0.031 0.000 0.866 17 R HN 0.217 nan 8.270 nan 0.000 0.446 18 T N -0.923 113.649 114.554 0.031 0.000 2.855 18 T HA 0.300 4.650 4.350 0.000 0.000 0.281 18 T C -0.243 174.458 174.700 0.002 0.000 1.007 18 T CA -1.142 60.975 62.100 0.028 0.000 1.009 18 T CB 2.224 71.113 68.868 0.034 0.000 0.983 18 T HN -0.194 nan 8.240 nan 0.000 0.455 19 Q N 2.437 122.217 119.800 -0.034 0.000 2.392 19 Q HA 0.285 4.625 4.340 0.000 0.000 0.262 19 Q C -2.161 173.808 176.000 -0.052 0.000 1.003 19 Q CA -1.976 53.793 55.803 -0.057 0.000 0.888 19 Q CB 0.393 29.057 28.738 -0.123 0.000 1.260 19 Q HN 0.527 nan 8.270 nan 0.000 0.435 20 P HA -0.000 nan 4.420 nan 0.000 0.272 20 P C -0.255 177.078 177.300 0.055 0.000 1.223 20 P CA -0.072 63.053 63.100 0.041 0.000 0.784 20 P CB 0.385 32.137 31.700 0.087 0.000 0.923 21 T N -0.231 114.338 114.554 0.025 0.000 2.849 21 T HA 0.643 4.993 4.350 0.000 0.000 0.284 21 T C -0.041 174.723 174.700 0.106 0.000 1.004 21 T CA -0.318 61.749 62.100 -0.055 0.000 1.021 21 T CB 0.168 68.986 68.868 -0.084 0.000 1.013 21 T HN 0.442 nan 8.240 nan 0.000 0.527 22 F N -2.242 117.750 119.950 0.069 0.000 2.686 22 F HA 0.862 5.390 4.527 0.000 0.000 0.311 22 F C -0.419 175.474 175.800 0.155 0.000 1.128 22 F CA -1.262 56.834 58.000 0.160 0.000 0.946 22 F CB 1.217 40.349 39.000 0.221 0.000 1.336 22 F HN 0.965 nan 8.300 nan 0.000 0.457 23 G N 0.443 109.517 108.800 0.456 0.000 2.690 23 G HA2 0.748 4.709 3.960 0.000 0.000 0.293 23 G HA3 0.748 4.709 3.960 0.000 0.000 0.293 23 G C -2.210 172.945 174.900 0.424 0.000 1.399 23 G CA -0.899 44.371 45.100 0.283 0.000 0.890 23 G HN 1.221 nan 8.290 nan 0.000 0.485 24 F N -1.461 118.666 119.950 0.295 0.000 2.668 24 F HA 0.823 5.351 4.527 0.000 0.000 0.309 24 F C -0.609 175.286 175.800 0.158 0.000 1.117 24 F CA -1.276 56.820 58.000 0.160 0.000 0.951 24 F CB 1.416 40.523 39.000 0.177 0.000 1.323 24 F HN 0.449 nan 8.300 nan 0.000 0.451 25 T N 2.021 116.760 114.554 0.308 0.000 2.823 25 T HA 0.630 4.980 4.350 0.000 0.000 0.279 25 T C -0.876 173.913 174.700 0.148 0.000 0.998 25 T CA -0.647 61.550 62.100 0.162 0.000 0.994 25 T CB 1.737 70.645 68.868 0.066 0.000 0.960 25 T HN 0.578 nan 8.240 nan 0.000 0.448 26 V N 3.819 123.706 119.914 -0.046 0.000 2.370 26 V HA 0.370 4.490 4.120 0.000 0.000 0.283 26 V C 0.226 175.936 176.094 -0.639 0.000 1.023 26 V CA -0.954 61.087 62.300 -0.432 0.000 0.857 26 V CB 1.256 32.514 31.823 -0.941 0.000 0.985 26 V HN 0.752 nan 8.190 nan 0.000 0.443 27 N N 4.965 123.412 118.700 -0.421 0.000 2.602 27 N HA 0.215 4.955 4.740 0.000 0.000 0.238 27 N C -0.579 174.779 175.510 -0.252 0.000 1.084 27 N CA -0.503 52.380 53.050 -0.277 0.000 0.952 27 N CB 0.221 38.653 38.487 -0.093 0.000 1.244 27 N HN 0.602 nan 8.380 nan 0.000 0.512 28 W N 3.042 124.290 121.300 -0.086 0.000 2.264 28 W HA 0.114 4.774 4.660 0.000 0.000 0.331 28 W C 1.361 177.755 176.519 -0.209 0.000 1.364 28 W CA -0.711 56.502 57.345 -0.221 0.000 1.253 28 W CB 0.716 29.887 29.460 -0.481 0.000 1.215 28 W HN 0.191 nan 8.180 nan 0.000 0.561 29 K N 3.139 123.635 120.400 0.160 0.000 2.358 29 K HA 0.095 4.416 4.320 0.000 0.000 0.197 29 K C 0.583 177.301 176.600 0.196 0.000 1.025 29 K CA 0.148 56.531 56.287 0.161 0.000 1.104 29 K CB -0.152 32.471 32.500 0.205 0.000 0.855 29 K HN 0.631 nan 8.250 nan 0.000 0.531 30 F N -1.341 118.708 119.950 0.165 0.000 2.746 30 F HA 0.382 4.909 4.527 0.000 0.000 0.320 30 F C 0.380 176.218 175.800 0.062 0.000 1.097 30 F CA -0.905 57.151 58.000 0.094 0.000 1.195 30 F CB 0.272 39.318 39.000 0.076 0.000 1.056 30 F HN -0.152 nan 8.300 nan 0.000 0.562 31 S N -0.141 115.330 115.700 -0.382 0.000 2.638 31 S HA 0.394 4.864 4.470 0.000 0.000 0.274 31 S C -0.113 174.405 174.600 -0.137 0.000 1.157 31 S CA -0.595 57.442 58.200 -0.272 0.000 0.826 31 S CB 1.596 64.493 63.200 -0.505 0.000 1.139 31 S HN 0.240 nan 8.310 nan 0.000 0.474 32 E N 0.864 121.015 120.200 -0.081 0.000 2.489 32 E HA 0.226 4.576 4.350 0.000 0.000 0.193 32 E C 0.058 176.653 176.600 -0.009 0.000 1.057 32 E CA -0.063 56.317 56.400 -0.033 0.000 0.866 32 E CB 0.382 30.067 29.700 -0.025 0.000 0.916 32 E HN 0.447 nan 8.360 nan 0.000 0.500 33 S N 0.469 116.163 115.700 -0.010 0.000 2.632 33 S HA 0.335 4.806 4.470 0.000 0.000 0.267 33 S C 0.146 174.906 174.600 0.266 0.000 1.276 33 S CA -0.326 57.916 58.200 0.070 0.000 0.998 33 S CB 1.429 64.602 63.200 -0.044 0.000 0.953 33 S HN -0.019 nan 8.310 nan 0.000 0.547 34 T N 1.754 116.451 114.554 0.238 0.000 2.916 34 T HA 0.542 4.892 4.350 0.000 0.000 0.298 34 T C -0.808 174.028 174.700 0.227 0.000 1.031 34 T CA -0.549 61.665 62.100 0.190 0.000 0.993 34 T CB 1.758 70.657 68.868 0.053 0.000 1.045 34 T HN 0.494 nan 8.240 nan 0.000 0.454 35 T N 2.307 116.986 114.554 0.208 0.000 2.841 35 T HA 0.674 5.024 4.350 0.000 0.000 0.283 35 T C -0.155 174.563 174.700 0.029 0.000 1.000 35 T CA -0.711 61.483 62.100 0.156 0.000 0.977 35 T CB 1.327 70.363 68.868 0.279 0.000 0.979 35 T HN 0.617 nan 8.240 nan 0.000 0.446 36 V N 0.656 120.553 119.914 -0.030 0.000 2.628 36 V HA 0.853 4.973 4.120 0.000 0.000 0.306 36 V C -1.224 174.780 176.094 -0.150 0.000 1.045 36 V CA -0.997 61.283 62.300 -0.034 0.000 0.905 36 V CB 1.105 32.918 31.823 -0.016 0.000 0.997 36 V HN 0.767 nan 8.190 nan 0.000 0.436 37 F N 1.643 121.411 119.950 -0.304 0.000 2.532 37 F HA 0.787 5.314 4.527 0.000 0.000 0.321 37 F C 0.387 176.006 175.800 -0.301 0.000 1.089 37 F CA -0.364 57.456 58.000 -0.299 0.000 0.926 37 F CB 2.550 41.117 39.000 -0.722 0.000 1.168 37 F HN 0.757 nan 8.300 nan 0.000 0.459 38 T N 1.306 115.858 114.554 -0.003 0.000 2.916 38 T HA 0.821 5.171 4.350 0.000 0.000 0.305 38 T C -0.437 174.088 174.700 -0.292 0.000 1.119 38 T CA -0.122 61.879 62.100 -0.164 0.000 1.008 38 T CB 1.543 70.337 68.868 -0.124 0.000 1.129 38 T HN 1.014 nan 8.240 nan 0.000 0.480 39 G N 1.920 110.248 108.800 -0.787 0.000 2.393 39 G HA2 0.526 4.486 3.960 0.000 0.000 0.264 39 G HA3 0.526 4.486 3.960 0.000 0.000 0.264 39 G C -1.891 172.427 174.900 -0.970 0.000 1.221 39 G CA -0.442 44.270 45.100 -0.646 0.000 0.912 39 G HN 0.811 nan 8.290 nan 0.000 0.483 40 Q N -1.400 118.140 119.800 -0.433 0.000 2.391 40 Q HA 0.504 4.845 4.340 0.000 0.000 0.279 40 Q C -1.473 174.423 176.000 -0.174 0.000 1.028 40 Q CA -0.689 54.944 55.803 -0.283 0.000 0.836 40 Q CB 2.587 31.091 28.738 -0.390 0.000 1.414 40 Q HN 0.869 nan 8.270 nan 0.000 0.397 41 c N 3.594 122.090 118.600 -0.174 0.000 2.452 41 c HA 0.744 5.314 4.570 0.000 0.000 0.379 41 c C -1.009 172.800 174.090 -0.469 0.000 1.275 41 c CA -0.144 56.092 56.329 -0.155 0.000 2.056 41 c CB -0.792 41.699 42.510 -0.032 0.000 2.506 41 c HN 0.665 nan 8.230 nan 0.000 0.560 42 F N 4.816 124.842 119.950 0.128 0.000 2.611 42 F HA 0.616 5.143 4.527 0.001 0.000 0.324 42 F C 0.114 175.979 175.800 0.108 0.000 1.061 42 F CA -1.093 56.969 58.000 0.103 0.000 0.954 42 F CB 0.927 39.979 39.000 0.086 0.000 1.301 42 F HN 0.195 nan 8.300 nan 0.000 0.482 43 I N 1.906 122.655 120.570 0.298 0.000 2.297 43 I HA 0.161 4.331 4.170 0.000 0.000 0.291 43 I C 0.084 176.305 176.117 0.174 0.000 1.033 43 I CA -0.491 60.927 61.300 0.198 0.000 1.253 43 I CB 0.115 38.198 38.000 0.139 0.000 1.396 43 I HN 0.482 nan 8.210 nan 0.000 0.476 44 D N 4.906 125.397 120.400 0.153 0.000 2.370 44 D HA 0.002 4.642 4.640 0.000 0.000 0.235 44 D C 1.427 177.770 176.300 0.073 0.000 1.228 44 D CA 0.150 54.214 54.000 0.107 0.000 0.884 44 D CB 0.872 41.734 40.800 0.103 0.000 1.201 44 D HN 0.355 nan 8.370 nan 0.000 0.456 45 R N 0.772 121.301 120.500 0.049 0.000 2.316 45 R HA -0.179 4.162 4.340 0.000 0.000 0.232 45 R C 1.173 177.496 176.300 0.039 0.000 1.137 45 R CA 1.103 57.224 56.100 0.036 0.000 1.012 45 R CB -0.222 30.093 30.300 0.024 0.000 0.859 45 R HN 0.419 nan 8.270 nan 0.000 0.474 46 N N -1.229 117.500 118.700 0.048 0.000 2.415 46 N HA 0.034 4.774 4.740 0.000 0.000 0.176 46 N C 1.146 176.678 175.510 0.037 0.000 1.042 46 N CA 0.633 53.708 53.050 0.042 0.000 0.902 46 N CB 0.798 39.311 38.487 0.044 0.000 0.986 46 N HN 0.313 nan 8.380 nan 0.000 0.447 47 G N 0.605 109.429 108.800 0.040 0.000 3.757 47 G HA2 -0.315 3.645 3.960 0.000 0.000 0.215 47 G HA3 -0.315 3.645 3.960 0.000 0.000 0.215 47 G C -0.055 174.882 174.900 0.062 0.000 1.411 47 G CA 0.036 45.163 45.100 0.045 0.000 0.896 47 G HN 0.270 nan 8.290 nan 0.000 0.581 48 K N 1.877 122.324 120.400 0.078 0.000 2.130 48 K HA 0.549 4.869 4.320 0.000 0.000 0.268 48 K C -0.243 176.443 176.600 0.143 0.000 0.983 48 K CA -0.446 55.898 56.287 0.095 0.000 0.893 48 K CB 1.522 34.077 32.500 0.092 0.000 1.066 48 K HN 0.478 nan 8.250 nan 0.000 0.450 49 E N 1.436 121.733 120.200 0.163 0.000 2.376 49 E HA 0.102 4.452 4.350 0.000 0.000 0.266 49 E C -0.600 176.211 176.600 0.350 0.000 1.009 49 E CA -0.393 56.160 56.400 0.254 0.000 0.902 49 E CB 0.698 30.574 29.700 0.293 0.000 0.972 49 E HN 0.292 nan 8.360 nan 0.000 0.439 50 V N 1.239 121.354 119.914 0.336 0.000 2.577 50 V HA 0.408 4.528 4.120 0.000 0.000 0.303 50 V C -0.507 175.758 176.094 0.285 0.000 1.042 50 V CA -1.097 61.407 62.300 0.341 0.000 0.872 50 V CB 1.122 33.118 31.823 0.289 0.000 0.998 50 V HN 0.501 nan 8.190 nan 0.000 0.423 51 L N 4.433 125.776 121.223 0.200 0.000 2.283 51 L HA 0.495 4.835 4.340 0.000 0.000 0.287 51 L C 0.396 177.489 176.870 0.372 0.000 1.073 51 L CA -0.239 54.723 54.840 0.204 0.000 0.822 51 L CB 0.539 42.581 42.059 -0.029 0.000 1.186 51 L HN 0.644 nan 8.230 nan 0.000 0.436 52 K N 3.369 123.990 120.400 0.370 0.000 2.253 52 K HA 0.422 4.742 4.320 0.000 0.000 0.277 52 K C 0.049 176.816 176.600 0.277 0.000 1.053 52 K CA -0.338 56.142 56.287 0.323 0.000 0.892 52 K CB 1.573 34.276 32.500 0.339 0.000 1.102 52 K HN 0.647 nan 8.250 nan 0.000 0.469 53 T N 0.242 114.981 114.554 0.309 0.000 2.906 53 T HA 0.671 5.021 4.350 0.000 0.000 0.295 53 T C -0.186 174.649 174.700 0.226 0.000 1.075 53 T CA -0.983 61.302 62.100 0.309 0.000 1.005 53 T CB 1.471 70.717 68.868 0.630 0.000 1.136 53 T HN 0.378 nan 8.240 nan 0.000 0.498 54 M N 1.904 121.580 119.600 0.128 0.000 2.644 54 M HA 0.638 5.118 4.480 0.000 0.000 0.304 54 M C -1.334 174.958 176.300 -0.014 0.000 1.215 54 M CA -0.840 54.439 55.300 -0.035 0.000 0.871 54 M CB 2.666 35.187 32.600 -0.132 0.000 1.740 54 M HN 0.838 nan 8.290 nan 0.000 0.464 55 W N 1.588 122.774 121.300 -0.189 0.000 3.033 55 W HA 0.764 5.424 4.660 0.000 0.000 0.336 55 W C -2.699 173.655 176.519 -0.275 0.000 1.173 55 W CA -0.981 56.113 57.345 -0.419 0.000 1.185 55 W CB 0.806 29.693 29.460 -0.955 0.000 1.425 55 W HN 0.506 nan 8.180 nan 0.000 0.536 56 L N 3.842 125.131 121.223 0.110 0.000 2.349 56 L HA 0.394 4.734 4.340 0.000 0.000 0.278 56 L C -0.814 176.185 176.870 0.216 0.000 0.996 56 L CA -1.030 53.887 54.840 0.129 0.000 0.825 56 L CB 1.834 43.901 42.059 0.014 0.000 1.243 56 L HN 0.284 nan 8.230 nan 0.000 0.412 57 L N 4.518 125.925 121.223 0.307 0.000 2.277 57 L HA 0.487 4.827 4.340 0.000 0.000 0.284 57 L C -0.237 176.693 176.870 0.100 0.000 1.028 57 L CA -0.451 54.493 54.840 0.175 0.000 0.835 57 L CB 1.001 43.135 42.059 0.124 0.000 1.215 57 L HN 0.479 nan 8.230 nan 0.000 0.425 58 R N 3.256 123.800 120.500 0.072 0.000 2.216 58 R HA 0.521 4.861 4.340 0.000 0.000 0.332 58 R C -0.521 175.786 176.300 0.013 0.000 1.056 58 R CA 0.153 56.273 56.100 0.033 0.000 0.901 58 R CB 0.406 30.725 30.300 0.031 0.000 1.039 58 R HN 0.764 nan 8.270 nan 0.000 0.456 59 S N 1.860 117.547 115.700 -0.021 0.000 2.617 59 S HA 0.209 4.679 4.470 0.000 0.000 0.269 59 S C -0.421 174.155 174.600 -0.041 0.000 1.292 59 S CA -0.544 57.631 58.200 -0.042 0.000 1.010 59 S CB 1.258 64.418 63.200 -0.066 0.000 0.944 59 S HN 0.669 nan 8.310 nan 0.000 0.536 60 S N 1.720 117.396 115.700 -0.040 0.000 2.499 60 S HA 0.429 4.899 4.470 0.000 0.000 0.275 60 S C -0.267 174.304 174.600 -0.048 0.000 1.257 60 S CA -0.819 57.360 58.200 -0.036 0.000 1.050 60 S CB -0.447 62.737 63.200 -0.028 0.000 0.937 60 S HN 0.585 nan 8.310 nan 0.000 0.490 61 V N 3.888 123.772 119.914 -0.050 0.000 2.667 61 V HA 0.620 4.740 4.120 0.000 0.000 0.308 61 V C 0.605 176.679 176.094 -0.034 0.000 1.048 61 V CA -0.860 61.407 62.300 -0.055 0.000 0.928 61 V CB 1.698 33.471 31.823 -0.084 0.000 1.004 61 V HN 0.792 nan 8.190 nan 0.000 0.444 62 N N 1.114 119.797 118.700 -0.028 0.000 2.376 62 N HA 0.050 4.790 4.740 0.000 0.000 0.177 62 N C 0.026 175.531 175.510 -0.008 0.000 1.024 62 N CA 0.904 53.945 53.050 -0.015 0.000 0.893 62 N CB 0.106 38.586 38.487 -0.012 0.000 0.980 62 N HN 0.908 nan 8.380 nan 0.000 0.439 63 D N 0.121 120.516 120.400 -0.008 0.000 2.502 63 D HA 0.150 4.790 4.640 0.000 0.000 0.249 63 D C 0.888 177.193 176.300 0.009 0.000 1.092 63 D CA -0.463 53.540 54.000 0.005 0.000 0.839 63 D CB 1.804 42.611 40.800 0.012 0.000 1.264 63 D HN -0.082 nan 8.370 nan 0.000 0.511 64 I N 3.026 123.607 120.570 0.018 0.000 2.530 64 I HA -0.132 4.038 4.170 0.000 0.000 0.257 64 I C 1.869 178.020 176.117 0.057 0.000 1.179 64 I CA 1.318 62.635 61.300 0.027 0.000 1.440 64 I CB 0.204 38.220 38.000 0.026 0.000 1.087 64 I HN 0.553 nan 8.210 nan 0.000 0.440 65 G N -0.130 108.711 108.800 0.069 0.000 2.448 65 G HA2 -0.237 3.724 3.960 0.000 0.000 0.219 65 G HA3 -0.237 3.724 3.960 0.000 0.000 0.219 65 G C 1.068 176.088 174.900 0.200 0.000 1.127 65 G CA 0.872 46.047 45.100 0.124 0.000 0.766 65 G HN 0.385 nan 8.290 nan 0.000 0.552 66 D N -0.221 120.222 120.400 0.072 0.000 2.328 66 D HA 0.059 4.699 4.640 0.000 0.000 0.221 66 D C 1.479 177.648 176.300 -0.217 0.000 1.072 66 D CA 0.053 53.996 54.000 -0.095 0.000 0.850 66 D CB 0.315 41.043 40.800 -0.120 0.000 0.922 66 D HN 0.296 nan 8.370 nan 0.000 0.516 67 D N 0.574 120.947 120.400 -0.045 0.000 2.149 67 D HA -0.175 4.465 4.640 0.000 0.000 0.198 67 D C 2.068 178.329 176.300 -0.065 0.000 0.990 67 D CA 0.990 54.963 54.000 -0.044 0.000 0.839 67 D CB -0.046 40.773 40.800 0.031 0.000 0.948 67 D HN 0.346 nan 8.370 nan 0.000 0.460 68 W N 1.801 123.100 121.300 -0.001 0.000 2.341 68 W HA -0.170 4.490 4.660 0.000 0.000 0.283 68 W C 0.863 177.380 176.519 -0.002 0.000 1.215 68 W CA 1.147 58.490 57.345 -0.003 0.000 1.211 68 W CB -0.743 28.714 29.460 -0.004 0.000 1.131 68 W HN 0.192 nan 8.180 nan 0.000 0.552 69 K N 0.135 120.033 120.400 -0.836 0.000 2.440 69 K HA 0.557 4.877 4.320 0.000 0.000 0.206 69 K C 1.410 177.763 176.600 -0.411 0.000 1.025 69 K CA 0.509 56.296 56.287 -0.833 0.000 1.135 69 K CB 0.196 31.739 32.500 -1.595 0.000 0.856 69 K HN -0.054 nan 8.250 nan 0.000 0.502 70 A N 0.950 123.613 122.820 -0.262 0.000 2.275 70 A HA 0.118 4.438 4.320 0.000 0.000 0.212 70 A C 0.146 177.682 177.584 -0.080 0.000 1.201 70 A CA 0.157 52.100 52.037 -0.158 0.000 0.843 70 A CB 0.082 19.009 19.000 -0.121 0.000 0.873 70 A HN 0.240 nan 8.150 nan 0.000 0.492 71 T N 0.964 115.483 114.554 -0.059 0.000 2.833 71 T HA 0.450 4.800 4.350 0.000 0.000 0.297 71 T C -0.231 174.472 174.700 0.005 0.000 1.015 71 T CA -0.451 61.643 62.100 -0.010 0.000 0.963 71 T CB 1.179 70.044 68.868 -0.004 0.000 0.955 71 T HN 0.361 nan 8.240 nan 0.000 0.449 72 R N 1.387 121.921 120.500 0.056 0.000 2.536 72 R HA 0.796 5.136 4.340 0.000 0.000 0.279 72 R C -0.773 175.545 176.300 0.030 0.000 1.001 72 R CA -0.787 55.362 56.100 0.083 0.000 1.027 72 R CB 1.709 32.135 30.300 0.210 0.000 1.096 72 R HN 0.382 nan 8.270 nan 0.000 0.502 73 V N 0.930 120.709 119.914 -0.224 0.000 2.876 73 V HA 0.905 5.025 4.120 0.000 0.000 0.312 73 V C -0.507 174.905 176.094 -1.136 0.000 1.085 73 V CA -0.084 61.850 62.300 -0.609 0.000 0.945 73 V CB 1.954 33.575 31.823 -0.337 0.000 1.017 73 V HN 0.950 nan 8.190 nan 0.000 0.428 74 G N 4.347 112.023 108.800 -1.874 0.000 2.554 74 G HA2 0.575 4.535 3.960 0.000 0.000 0.306 74 G HA3 0.575 4.535 3.960 0.000 0.000 0.306 74 G C -1.506 172.706 174.900 -1.148 0.000 1.320 74 G CA -0.163 44.103 45.100 -1.390 0.000 0.800 74 G HN 1.349 nan 8.290 nan 0.000 0.481 75 I N -2.885 117.439 120.570 -0.410 0.000 2.863 75 I HA 0.978 5.148 4.170 0.000 0.000 0.311 75 I C -0.448 175.858 176.117 0.314 0.000 1.026 75 I CA -1.381 59.874 61.300 -0.075 0.000 1.077 75 I CB 2.349 40.341 38.000 -0.013 0.000 1.262 75 I HN 0.611 nan 8.210 nan 0.000 0.461 76 M N 4.122 123.933 119.600 0.353 0.000 2.284 76 M HA 0.579 5.059 4.480 0.000 0.000 0.281 76 M C -2.030 174.283 176.300 0.022 0.000 1.083 76 M CA -0.065 55.364 55.300 0.216 0.000 0.965 76 M CB 1.849 34.660 32.600 0.352 0.000 1.717 76 M HN 0.592 nan 8.290 nan 0.000 0.479 77 I N 5.071 125.586 120.570 -0.092 0.000 2.336 77 I HA 0.459 4.629 4.170 0.000 0.000 0.292 77 I C -1.228 174.811 176.117 -0.130 0.000 0.991 77 I CA -0.317 60.984 61.300 0.003 0.000 1.227 77 I CB 1.000 39.045 38.000 0.075 0.000 1.366 77 I HN 0.544 nan 8.210 nan 0.000 0.466 78 F N 3.252 123.318 119.950 0.194 0.000 2.492 78 F HA 0.624 5.151 4.527 0.000 0.000 0.327 78 F C 0.503 176.503 175.800 0.333 0.000 1.079 78 F CA -0.601 57.532 58.000 0.222 0.000 0.967 78 F CB 2.212 41.284 39.000 0.119 0.000 1.169 78 F HN 0.356 nan 8.300 nan 0.000 0.472 79 T N -0.712 114.189 114.554 0.579 0.000 2.893 79 T HA 0.527 4.877 4.350 0.000 0.000 0.291 79 T C -0.403 174.520 174.700 0.373 0.000 1.028 79 T CA -1.255 61.129 62.100 0.474 0.000 0.995 79 T CB 1.552 70.568 68.868 0.246 0.000 1.051 79 T HN 0.491 nan 8.240 nan 0.000 0.470 80 R N 0.969 121.492 120.500 0.039 0.000 2.570 80 R HA 0.256 4.596 4.340 0.000 0.000 0.277 80 R C 0.300 176.503 176.300 -0.162 0.000 1.039 80 R CA -0.491 55.380 56.100 -0.383 0.000 1.065 80 R CB 0.328 30.305 30.300 -0.537 0.000 0.964 80 R HN 0.619 nan 8.270 nan 0.000 0.428 97 S N 0.415 116.150 115.700 0.058 0.000 2.548 97 S HA 0.437 4.907 4.470 0.000 0.000 0.277 97 S C 1.292 175.934 174.600 0.070 0.000 1.315 97 S CA -0.388 57.825 58.200 0.022 0.000 1.050 97 S CB 0.535 63.729 63.200 -0.009 0.000 0.918 97 S HN 0.613 nan 8.310 nan 0.000 0.497 98 L N 3.246 124.411 121.223 -0.095 0.000 2.201 98 L HA -0.030 4.310 4.340 0.000 0.000 0.212 98 L C 1.180 178.024 176.870 -0.044 0.000 1.105 98 L CA 0.699 55.393 54.840 -0.244 0.000 0.775 98 L CB -0.875 40.755 42.059 -0.715 0.000 0.913 98 L HN 0.592 nan 8.230 nan 0.000 0.440 99 T N 0.540 115.047 114.554 -0.078 0.000 2.902 99 T HA 0.415 4.765 4.350 0.000 0.000 0.301 99 T C 0.550 175.202 174.700 -0.080 0.000 1.012 99 T CA 0.682 62.733 62.100 -0.081 0.000 1.151 99 T CB 1.106 69.923 68.868 -0.086 0.000 0.946 99 T HN 0.610 nan 8.240 nan 0.000 0.542 100 G N 2.676 111.401 108.800 -0.126 0.000 2.280 100 G HA2 0.044 4.005 3.960 0.000 0.000 0.277 100 G HA3 0.044 4.005 3.960 0.000 0.000 0.277 100 G C -1.633 173.070 174.900 -0.329 0.000 1.288 100 G CA -1.034 43.908 45.100 -0.263 0.000 1.075 100 G HN 0.664 nan 8.290 nan 0.000 0.480 101 K N -0.406 119.699 120.400 -0.491 0.000 2.244 101 K HA 0.586 4.907 4.320 0.000 0.000 0.260 101 K C -1.392 174.870 176.600 -0.563 0.000 0.951 101 K CA -0.355 55.703 56.287 -0.381 0.000 0.826 101 K CB 1.839 34.199 32.500 -0.233 0.000 1.108 101 K HN 0.454 nan 8.250 nan 0.000 0.433 102 W N 0.536 121.753 121.300 -0.137 0.000 2.844 102 W HA 0.445 5.105 4.660 0.000 0.000 0.340 102 W C 0.198 176.730 176.519 0.023 0.000 1.093 102 W CA -0.607 56.702 57.345 -0.061 0.000 1.212 102 W CB 2.184 31.546 29.460 -0.163 0.000 1.422 102 W HN 0.375 nan 8.180 nan 0.000 0.515 103 T N 1.341 116.120 114.554 0.375 0.000 2.838 103 T HA 0.654 5.004 4.350 0.000 0.000 0.292 103 T C -1.086 173.795 174.700 0.301 0.000 1.113 103 T CA -0.571 61.686 62.100 0.261 0.000 1.008 103 T CB 1.216 70.154 68.868 0.117 0.000 1.259 103 T HN 0.582 nan 8.240 nan 0.000 0.520 104 N N -0.326 118.463 118.700 0.149 0.000 2.934 104 N HA 0.302 5.042 4.740 0.000 0.000 0.253 104 N C 0.397 175.927 175.510 0.034 0.000 1.466 104 N CA -0.393 52.676 53.050 0.032 0.000 0.858 104 N CB 0.454 38.829 38.487 -0.187 0.000 1.459 104 N HN 0.552 nan 8.380 nan 0.000 0.532 105 D N -0.038 120.372 120.400 0.016 0.000 2.263 105 D HA -0.153 4.487 4.640 0.000 0.000 0.208 105 D C 1.119 177.441 176.300 0.037 0.000 0.971 105 D CA 1.086 55.104 54.000 0.031 0.000 0.867 105 D CB -0.061 40.757 40.800 0.031 0.000 0.929 105 D HN 0.552 nan 8.370 nan 0.000 0.492 106 L N -0.639 120.610 121.223 0.044 0.000 2.341 106 L HA 0.182 4.522 4.340 0.000 0.000 0.214 106 L C 2.028 178.926 176.870 0.047 0.000 1.115 106 L CA 0.826 55.697 54.840 0.052 0.000 0.820 106 L CB -0.132 41.971 42.059 0.073 0.000 0.944 106 L HN 0.376 nan 8.230 nan 0.000 0.452 107 G N -1.105 107.724 108.800 0.048 0.000 2.184 107 G HA2 -0.232 3.728 3.960 0.000 0.000 0.206 107 G HA3 -0.232 3.728 3.960 0.000 0.000 0.206 107 G C 0.326 175.255 174.900 0.048 0.000 0.995 107 G CA 0.070 45.195 45.100 0.041 0.000 0.651 107 G HN 0.244 nan 8.290 nan 0.000 0.511 108 S N 1.145 116.890 115.700 0.075 0.000 2.572 108 S HA 0.498 4.968 4.470 0.000 0.000 0.279 108 S C 0.223 174.828 174.600 0.008 0.000 1.341 108 S CA -0.024 58.219 58.200 0.071 0.000 1.043 108 S CB 0.798 64.117 63.200 0.199 0.000 0.887 108 S HN 0.484 nan 8.310 nan 0.000 0.516 109 N N 1.271 119.894 118.700 -0.129 0.000 2.229 109 N HA 0.542 5.282 4.740 0.000 0.000 0.298 109 N C -1.079 174.225 175.510 -0.342 0.000 1.114 109 N CA -0.479 52.494 53.050 -0.129 0.000 0.776 109 N CB 2.094 40.538 38.487 -0.071 0.000 1.501 109 N HN 0.602 nan 8.380 nan 0.000 0.474 110 M N 0.636 120.092 119.600 -0.239 0.000 2.378 110 M HA 0.402 4.882 4.480 0.000 0.000 0.289 110 M C -1.635 174.585 176.300 -0.134 0.000 1.136 110 M CA -0.232 54.877 55.300 -0.319 0.000 0.917 110 M CB 2.018 34.319 32.600 -0.497 0.000 1.669 110 M HN 0.269 nan 8.290 nan 0.000 0.461 111 T N 5.612 120.082 114.554 -0.141 0.000 2.807 111 T HA 0.670 5.020 4.350 0.000 0.000 0.279 111 T C -0.762 173.856 174.700 -0.136 0.000 0.993 111 T CA -0.419 61.616 62.100 -0.108 0.000 0.970 111 T CB 0.996 69.803 68.868 -0.101 0.000 0.950 111 T HN 0.580 nan 8.240 nan 0.000 0.441 112 I N 2.183 122.683 120.570 -0.116 0.000 2.465 112 I HA 0.530 4.700 4.170 0.000 0.000 0.291 112 I C 1.050 177.094 176.117 -0.122 0.000 1.014 112 I CA -0.788 60.409 61.300 -0.172 0.000 1.093 112 I CB 1.899 39.704 38.000 -0.325 0.000 1.267 112 I HN 0.716 nan 8.210 nan 0.000 0.431 113 G N 3.479 112.228 108.800 -0.085 0.000 2.508 113 G HA2 0.562 4.522 3.960 0.000 0.000 0.278 113 G HA3 0.562 4.522 3.960 0.000 0.000 0.278 113 G C -0.109 174.764 174.900 -0.046 0.000 1.389 113 G CA -0.463 44.603 45.100 -0.058 0.000 1.050 113 G HN 0.768 nan 8.290 nan 0.000 0.522 114 A N -1.392 121.413 122.820 -0.025 0.000 2.498 114 A HA 0.443 4.763 4.320 0.000 0.000 0.239 114 A C 0.181 177.782 177.584 0.027 0.000 1.068 114 A CA -0.121 51.907 52.037 -0.014 0.000 0.766 114 A CB 0.261 19.255 19.000 -0.010 0.000 1.003 114 A HN 0.717 nan 8.150 nan 0.000 0.497 115 V N 4.234 124.163 119.914 0.026 0.000 2.432 115 V HA 0.199 4.319 4.120 0.000 0.000 0.275 115 V C 0.514 176.649 176.094 0.067 0.000 1.043 115 V CA -0.561 61.791 62.300 0.087 0.000 0.925 115 V CB 0.819 32.676 31.823 0.058 0.000 0.985 115 V HN 1.101 nan 8.190 nan 0.000 0.466 116 N N 3.311 122.058 118.700 0.079 0.000 2.405 116 N HA 0.105 4.845 4.740 0.000 0.000 0.269 116 N C 1.327 176.865 175.510 0.047 0.000 1.249 116 N CA -0.020 53.060 53.050 0.050 0.000 0.974 116 N CB 0.530 39.041 38.487 0.040 0.000 1.204 116 N HN 0.510 nan 8.380 nan 0.000 0.565 117 S N -0.874 114.846 115.700 0.033 0.000 2.507 117 S HA -0.062 4.408 4.470 0.000 0.000 0.235 117 S C 1.368 175.987 174.600 0.033 0.000 0.988 117 S CA 0.469 58.687 58.200 0.030 0.000 0.944 117 S CB -0.346 62.867 63.200 0.021 0.000 0.762 117 S HN 0.604 nan 8.310 nan 0.000 0.526 118 R N 0.151 120.672 120.500 0.035 0.000 2.297 118 R HA 0.258 4.598 4.340 0.000 0.000 0.197 118 R C 1.617 177.947 176.300 0.050 0.000 0.943 118 R CA 0.524 56.644 56.100 0.034 0.000 1.038 118 R CB -0.050 30.264 30.300 0.023 0.000 0.957 118 R HN 0.605 nan 8.270 nan 0.000 0.484 119 G N 0.954 109.798 108.800 0.073 0.000 2.176 119 G HA2 -0.264 3.696 3.960 0.000 0.000 0.232 119 G HA3 -0.264 3.696 3.960 0.000 0.000 0.232 119 G C -0.260 174.730 174.900 0.149 0.000 0.986 119 G CA -0.249 44.922 45.100 0.118 0.000 0.643 119 G HN 0.347 nan 8.290 nan 0.000 0.522 120 E N -0.179 120.068 120.200 0.079 0.000 2.331 120 E HA 0.633 4.983 4.350 0.000 0.000 0.272 120 E C 0.037 176.683 176.600 0.076 0.000 1.036 120 E CA -0.192 56.205 56.400 -0.005 0.000 0.864 120 E CB 0.556 30.244 29.700 -0.020 0.000 1.035 120 E HN 0.650 nan 8.360 nan 0.000 0.408 121 F N -1.074 118.873 119.950 -0.006 0.000 2.668 121 F HA 0.669 5.196 4.527 0.000 0.000 0.309 121 F C -0.653 175.076 175.800 -0.118 0.000 1.117 121 F CA -0.949 57.012 58.000 -0.065 0.000 0.951 121 F CB 1.534 40.473 39.000 -0.101 0.000 1.323 121 F HN 0.293 nan 8.300 nan 0.000 0.451 122 T N -0.233 114.329 114.554 0.014 0.000 2.887 122 T HA 0.916 5.266 4.350 0.000 0.000 0.292 122 T C -0.519 174.095 174.700 -0.143 0.000 1.087 122 T CA -0.065 61.887 62.100 -0.247 0.000 1.009 122 T CB 1.612 70.212 68.868 -0.447 0.000 1.203 122 T HN 1.654 nan 8.240 nan 0.000 0.518 123 G N 0.482 109.132 108.800 -0.251 0.000 2.494 123 G HA2 0.583 4.543 3.960 0.000 0.000 0.308 123 G HA3 0.583 4.543 3.960 0.000 0.000 0.308 123 G C -0.992 173.809 174.900 -0.164 0.000 1.263 123 G CA 0.025 45.016 45.100 -0.182 0.000 0.840 123 G HN 1.108 nan 8.290 nan 0.000 0.479 124 T N -2.621 111.860 114.554 -0.120 0.000 2.900 124 T HA 0.690 5.040 4.350 0.000 0.000 0.295 124 T C -1.648 173.046 174.700 -0.010 0.000 1.044 124 T CA -0.585 61.484 62.100 -0.052 0.000 0.995 124 T CB 2.298 71.149 68.868 -0.029 0.000 1.072 124 T HN 0.763 nan 8.240 nan 0.000 0.473 125 Y N 1.516 121.778 120.300 -0.064 0.000 2.391 125 Y HA 0.697 5.247 4.550 0.000 0.000 0.341 125 Y C -1.149 174.838 175.900 0.144 0.000 0.965 125 Y CA -1.337 56.766 58.100 0.004 0.000 1.067 125 Y CB 1.436 39.867 38.460 -0.049 0.000 1.199 125 Y HN 0.724 nan 8.280 nan 0.000 0.450 126 I N 4.950 125.586 120.570 0.110 0.000 2.382 126 I HA 0.236 4.406 4.170 0.000 0.000 0.286 126 I C -0.257 176.022 176.117 0.270 0.000 1.002 126 I CA -0.694 60.740 61.300 0.224 0.000 1.135 126 I CB 1.955 39.997 38.000 0.071 0.000 1.288 126 I HN 0.519 nan 8.210 nan 0.000 0.448 127 T N 4.325 119.152 114.554 0.454 0.000 2.806 127 T HA 0.471 4.821 4.350 0.000 0.000 0.290 127 T C 0.866 175.638 174.700 0.119 0.000 0.966 127 T CA -0.309 62.008 62.100 0.361 0.000 1.060 127 T CB 1.322 70.410 68.868 0.366 0.000 0.927 127 T HN 0.717 nan 8.240 nan 0.000 0.485 128 A N 4.273 127.146 122.820 0.088 0.000 2.251 128 A HA 0.457 4.777 4.320 0.000 0.000 0.209 128 A C 0.674 178.259 177.584 0.001 0.000 1.187 128 A CA 0.327 52.380 52.037 0.025 0.000 0.823 128 A CB -0.295 18.722 19.000 0.029 0.000 0.846 128 A HN 1.002 nan 8.150 nan 0.000 0.486 129 V N -2.973 116.944 119.914 0.005 0.000 2.876 129 V HA 0.881 5.001 4.120 0.000 0.000 0.312 129 V C -0.451 175.608 176.094 -0.060 0.000 1.085 129 V CA 0.036 62.323 62.300 -0.022 0.000 0.945 129 V CB 1.295 33.119 31.823 0.001 0.000 1.017 129 V HN 0.459 nan 8.190 nan 0.000 0.428 130 T N 0.000 114.517 114.554 -0.061 0.000 3.816 130 T HA 0.000 4.350 4.350 0.000 0.000 0.228 130 T CA 0.000 62.063 62.100 -0.062 0.000 1.349 130 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 130 T HN 0.000 nan 8.240 nan 0.000 0.658