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 2id1_1_A DATA FIRST_RESID 2 DATA SEQUENCE EIQEISKLAI EALEDIKGKD IIELDTSKLT SLFQRXIVAT GDSNRQVKAL DATA SEQUENCE ANSVQVKLKE AGVDIVGSEG HESGEWVLVD AGDVVVHVXL PAVRDYYDIE DATA SEQUENCE ALWGGQKPSF AVGAAKPWS 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.600 176.600 0.000 0.000 1.382 2 E CA 0.000 56.400 56.400 0.000 0.000 0.976 2 E CB 0.000 29.700 29.700 0.001 0.000 0.812 3 I N 2.313 122.884 120.570 0.002 0.000 2.113 3 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 3 I C 1.956 178.073 176.117 0.001 0.000 1.057 3 I CA 2.472 63.773 61.300 0.003 0.000 1.314 3 I CB -0.047 37.956 38.000 0.005 0.000 1.022 3 I HN 0.559 nan 8.210 nan 0.000 0.408 4 Q N 0.035 119.836 119.800 0.001 0.000 2.444 4 Q HA -0.100 4.239 4.340 -0.000 0.000 0.206 4 Q C 1.454 177.453 176.000 -0.002 0.000 0.948 4 Q CA 0.875 56.678 55.803 -0.001 0.000 0.946 4 Q CB -0.363 28.375 28.738 0.001 0.000 1.027 4 Q HN 0.617 nan 8.270 nan 0.000 0.513 5 E N 1.303 121.502 120.200 -0.002 0.000 2.042 5 E HA -0.022 4.327 4.350 -0.000 0.000 0.189 5 E C 2.054 178.652 176.600 -0.004 0.000 0.974 5 E CA 0.792 57.191 56.400 -0.002 0.000 0.806 5 E CB -0.289 29.410 29.700 -0.002 0.000 0.769 5 E HN 0.449 nan 8.360 nan 0.000 0.451 6 I N 0.926 121.493 120.570 -0.005 0.000 2.423 6 I HA -0.269 3.900 4.170 -0.000 0.000 0.254 6 I C 2.435 178.546 176.117 -0.010 0.000 1.151 6 I CA 1.164 62.459 61.300 -0.008 0.000 1.421 6 I CB -0.001 37.994 38.000 -0.008 0.000 1.079 6 I HN -0.008 nan 8.210 nan 0.000 0.431 7 S N 1.100 116.794 115.700 -0.010 0.000 2.356 7 S HA -0.301 4.169 4.470 -0.000 0.000 0.223 7 S C 2.184 176.778 174.600 -0.010 0.000 1.032 7 S CA 1.967 60.159 58.200 -0.012 0.000 1.005 7 S CB -0.348 62.846 63.200 -0.010 0.000 0.867 7 S HN 0.575 nan 8.310 nan 0.000 0.449 8 K N 0.097 120.493 120.400 -0.006 0.000 2.211 8 K HA 0.032 4.352 4.320 -0.000 0.000 0.203 8 K C 2.079 178.676 176.600 -0.004 0.000 1.050 8 K CA 0.757 57.041 56.287 -0.004 0.000 0.945 8 K CB -0.178 32.321 32.500 -0.003 0.000 0.732 8 K HN 0.335 nan 8.250 nan 0.000 0.451 9 L N 0.755 121.975 121.223 -0.006 0.000 2.072 9 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 9 L C 2.193 179.060 176.870 -0.006 0.000 1.079 9 L CA 1.945 56.782 54.840 -0.005 0.000 0.752 9 L CB -1.071 40.984 42.059 -0.006 0.000 0.906 9 L HN 0.281 nan 8.230 nan 0.000 0.436 10 A N -0.265 122.550 122.820 -0.009 0.000 1.968 10 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 10 A C 2.207 179.787 177.584 -0.007 0.000 1.169 10 A CA 1.193 53.224 52.037 -0.010 0.000 0.638 10 A CB -0.345 18.644 19.000 -0.018 0.000 0.812 10 A HN 0.432 nan 8.150 nan 0.000 0.446 11 I N -0.822 119.744 120.570 -0.006 0.000 2.193 11 I HA -0.214 3.956 4.170 -0.000 0.000 0.240 11 I C 2.560 178.677 176.117 -0.001 0.000 1.084 11 I CA 1.634 62.931 61.300 -0.003 0.000 1.365 11 I CB -0.398 37.600 38.000 -0.004 0.000 1.064 11 I HN 0.511 nan 8.210 nan 0.000 0.410 12 E N 1.457 121.656 120.200 -0.001 0.000 2.097 12 E HA -0.286 4.063 4.350 -0.000 0.000 0.196 12 E C 2.226 178.827 176.600 0.002 0.000 1.000 12 E CA 1.577 57.977 56.400 0.000 0.000 0.804 12 E CB -0.033 29.667 29.700 -0.000 0.000 0.740 12 E HN 0.482 nan 8.360 nan 0.000 0.454 13 A N 0.829 123.650 122.820 0.001 0.000 1.908 13 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 13 A C 2.185 179.772 177.584 0.006 0.000 1.181 13 A CA 1.311 53.350 52.037 0.003 0.000 0.627 13 A CB -0.634 18.368 19.000 0.002 0.000 0.818 13 A HN 0.325 nan 8.150 nan 0.000 0.445 14 L N -0.718 120.509 121.223 0.005 0.000 2.201 14 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 14 L C 2.389 179.263 176.870 0.007 0.000 1.105 14 L CA 1.243 56.087 54.840 0.007 0.000 0.775 14 L CB -0.413 41.649 42.059 0.006 0.000 0.913 14 L HN 0.456 nan 8.230 nan 0.000 0.440 15 E N -0.217 119.986 120.200 0.005 0.000 2.285 15 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 15 E C 1.308 177.912 176.600 0.006 0.000 0.997 15 E CA 0.606 57.009 56.400 0.005 0.000 0.845 15 E CB 0.015 29.718 29.700 0.004 0.000 0.782 15 E HN 0.497 nan 8.360 nan 0.000 0.491 16 D N 0.779 121.183 120.400 0.006 0.000 2.218 16 D HA -0.109 4.531 4.640 -0.000 0.000 0.204 16 D C 0.989 177.294 176.300 0.008 0.000 0.976 16 D CA 0.853 54.857 54.000 0.007 0.000 0.853 16 D CB 0.228 41.032 40.800 0.007 0.000 0.939 16 D HN 0.186 nan 8.370 nan 0.000 0.481 17 I N 1.021 121.596 120.570 0.009 0.000 3.517 17 I HA 0.059 4.229 4.170 -0.000 0.000 0.346 17 I C -0.079 176.043 176.117 0.009 0.000 1.510 17 I CA -0.540 60.766 61.300 0.010 0.000 1.090 17 I CB -0.477 37.531 38.000 0.013 0.000 1.506 17 I HN -0.266 nan 8.210 nan 0.000 0.477 18 K N 1.755 122.160 120.400 0.008 0.000 4.075 18 K HA -0.186 4.134 4.320 -0.000 0.000 0.278 18 K C 0.677 177.282 176.600 0.008 0.000 0.862 18 K CA 0.517 56.809 56.287 0.008 0.000 0.762 18 K CB -1.569 30.936 32.500 0.008 0.000 1.660 18 K HN 0.653 nan 8.250 nan 0.000 0.437 19 G N 1.355 110.160 108.800 0.007 0.000 2.403 19 G HA2 0.261 4.221 3.960 -0.000 0.000 0.259 19 G HA3 0.261 4.221 3.960 -0.000 0.000 0.259 19 G C -0.102 174.802 174.900 0.006 0.000 1.244 19 G CA -0.591 44.513 45.100 0.006 0.000 0.849 19 G HN 0.227 nan 8.290 nan 0.000 0.532 20 K N 1.330 121.733 120.400 0.005 0.000 2.110 20 K HA 0.191 4.511 4.320 -0.000 0.000 0.263 20 K C -0.251 176.350 176.600 0.001 0.000 0.975 20 K CA -0.583 55.707 56.287 0.006 0.000 0.895 20 K CB 0.997 33.503 32.500 0.010 0.000 1.060 20 K HN 0.539 nan 8.250 nan 0.000 0.448 21 D N 1.891 122.293 120.400 0.003 0.000 2.704 21 D HA -0.223 4.417 4.640 -0.000 0.000 0.232 21 D C -0.389 175.908 176.300 -0.005 0.000 1.183 21 D CA 0.945 54.945 54.000 -0.001 0.000 0.647 21 D CB -0.915 39.883 40.800 -0.003 0.000 1.013 21 D HN 0.419 nan 8.370 nan 0.000 0.415 22 I N 1.091 121.660 120.570 -0.002 0.000 2.533 22 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 22 I C 1.259 177.374 176.117 -0.003 0.000 1.109 22 I CA -0.079 61.219 61.300 -0.002 0.000 1.412 22 I CB 0.474 38.474 38.000 0.000 0.000 1.396 22 I HN 0.112 nan 8.210 nan 0.000 0.543 23 I N 2.967 123.534 120.570 -0.004 0.000 2.828 23 I HA 0.623 4.793 4.170 -0.000 0.000 0.302 23 I C -1.011 175.103 176.117 -0.004 0.000 1.101 23 I CA -0.704 60.594 61.300 -0.003 0.000 1.031 23 I CB 2.470 40.469 38.000 -0.002 0.000 1.231 23 I HN 0.544 nan 8.210 nan 0.000 0.427 24 E N 5.091 125.290 120.200 -0.002 0.000 2.218 24 E HA 0.559 4.909 4.350 -0.000 0.000 0.263 24 E C -1.861 174.739 176.600 0.000 0.000 0.879 24 E CA -0.709 55.687 56.400 -0.007 0.000 0.762 24 E CB 2.071 31.768 29.700 -0.006 0.000 1.166 24 E HN 0.658 nan 8.360 nan 0.000 0.415 25 L N 3.017 124.236 121.223 -0.007 0.000 2.334 25 L HA 0.358 4.698 4.340 -0.000 0.000 0.276 25 L C -0.262 176.606 176.870 -0.002 0.000 1.014 25 L CA -0.918 53.930 54.840 0.013 0.000 0.815 25 L CB 1.644 43.729 42.059 0.043 0.000 1.268 25 L HN 0.509 nan 8.230 nan 0.000 0.428 26 D N 0.848 121.262 120.400 0.022 0.000 2.500 26 D HA 0.071 4.711 4.640 -0.000 0.000 0.219 26 D C 1.118 177.434 176.300 0.026 0.000 1.137 26 D CA -0.239 53.772 54.000 0.018 0.000 0.946 26 D CB 0.864 41.679 40.800 0.025 0.000 1.022 26 D HN 0.584 nan 8.370 nan 0.000 0.518 27 T N -0.749 113.792 114.554 -0.022 0.000 3.160 27 T HA -0.102 4.248 4.350 -0.000 0.000 0.257 27 T C 1.891 176.569 174.700 -0.038 0.000 1.147 27 T CA 0.567 62.630 62.100 -0.062 0.000 1.064 27 T CB -0.267 68.392 68.868 -0.348 0.000 0.949 27 T HN 0.228 nan 8.240 nan 0.000 0.526 28 S N 3.285 118.977 115.700 -0.012 0.000 2.393 28 S HA -0.294 4.175 4.470 -0.000 0.000 0.235 28 S C 1.596 176.195 174.600 -0.001 0.000 1.061 28 S CA 1.394 59.588 58.200 -0.011 0.000 1.129 28 S CB -0.673 62.530 63.200 0.004 0.000 1.011 28 S HN 0.707 nan 8.310 nan 0.000 0.436 29 K N 0.708 121.125 120.400 0.028 0.000 2.520 29 K HA 0.317 4.637 4.320 -0.000 0.000 0.205 29 K C 0.450 177.091 176.600 0.068 0.000 1.035 29 K CA -0.158 56.151 56.287 0.037 0.000 1.188 29 K CB 0.182 32.705 32.500 0.038 0.000 0.894 29 K HN 0.298 nan 8.250 nan 0.000 0.497 30 L N -0.054 121.230 121.223 0.101 0.000 2.685 30 L HA 0.150 4.490 4.340 -0.000 0.000 0.235 30 L C 0.661 177.646 176.870 0.192 0.000 1.070 30 L CA 0.836 55.800 54.840 0.208 0.000 0.888 30 L CB -0.118 42.220 42.059 0.463 0.000 1.203 30 L HN 0.153 nan 8.230 nan 0.000 0.499 31 T N -4.284 110.292 114.554 0.038 0.000 2.749 31 T HA 0.276 4.626 4.350 -0.000 0.000 0.310 31 T C 0.487 175.084 174.700 -0.171 0.000 1.496 31 T CA 0.141 62.198 62.100 -0.071 0.000 1.006 31 T CB 1.733 70.502 68.868 -0.165 0.000 1.457 31 T HN -0.039 nan 8.240 nan 0.000 0.497 32 S N -0.283 115.316 115.700 -0.167 0.000 2.511 32 S HA 0.183 4.653 4.470 -0.000 0.000 0.214 32 S C 1.864 176.345 174.600 -0.199 0.000 0.997 32 S CA -0.360 57.755 58.200 -0.140 0.000 0.908 32 S CB -0.700 62.455 63.200 -0.074 0.000 0.803 32 S HN 0.603 nan 8.310 nan 0.000 0.504 33 L N 0.512 121.525 121.223 -0.351 0.000 2.013 33 L HA 0.053 4.393 4.340 -0.000 0.000 0.212 33 L C 0.610 177.328 176.870 -0.255 0.000 1.073 33 L CA 1.293 55.913 54.840 -0.366 0.000 0.753 33 L CB -0.565 41.126 42.059 -0.613 0.000 0.890 33 L HN 0.536 nan 8.230 nan 0.000 0.432 34 F N -5.523 114.379 119.950 -0.080 0.000 2.693 34 F HA 0.455 4.982 4.527 -0.000 0.000 0.309 34 F C 0.322 176.046 175.800 -0.126 0.000 1.129 34 F CA -1.078 56.862 58.000 -0.099 0.000 0.948 34 F CB 1.137 40.067 39.000 -0.117 0.000 1.315 34 F HN -0.444 nan 8.300 nan 0.000 0.447 35 Q N 0.376 120.254 119.800 0.130 0.000 2.200 35 Q HA 0.351 4.691 4.340 -0.000 0.000 0.197 35 Q C 0.468 176.499 176.000 0.052 0.000 0.953 35 Q CA 1.086 56.919 55.803 0.049 0.000 0.851 35 Q CB 0.226 28.979 28.738 0.026 0.000 0.938 35 Q HN 0.647 nan 8.270 nan 0.000 0.488 39 V N 4.201 124.121 119.914 0.009 0.000 2.409 39 V HA 0.834 4.954 4.120 -0.000 0.000 0.290 39 V C -0.020 176.071 176.094 -0.004 0.000 1.017 39 V CA -0.312 61.994 62.300 0.010 0.000 0.841 39 V CB 1.519 33.314 31.823 -0.047 0.000 1.003 39 V HN 0.815 nan 8.190 nan 0.000 0.426 40 A N 3.480 126.304 122.820 0.007 0.000 2.384 40 A HA 0.933 5.253 4.320 -0.000 0.000 0.312 40 A C -0.094 177.482 177.584 -0.013 0.000 1.113 40 A CA -0.591 51.444 52.037 -0.003 0.000 0.779 40 A CB 1.723 20.726 19.000 0.005 0.000 1.307 40 A HN 0.617 nan 8.150 nan 0.000 0.436 41 T N 0.682 115.226 114.554 -0.017 0.000 2.824 41 T HA 0.637 4.987 4.350 -0.000 0.000 0.280 41 T C 0.208 174.902 174.700 -0.009 0.000 0.995 41 T CA 0.023 62.109 62.100 -0.024 0.000 1.009 41 T CB 1.593 70.443 68.868 -0.031 0.000 0.955 41 T HN 1.057 nan 8.240 nan 0.000 0.452 42 G N 0.935 109.730 108.800 -0.008 0.000 2.544 42 G HA2 0.404 4.364 3.960 -0.000 0.000 0.313 42 G HA3 0.404 4.364 3.960 -0.000 0.000 0.313 42 G C 0.235 175.138 174.900 0.004 0.000 1.316 42 G CA -0.684 44.416 45.100 0.000 0.000 0.944 42 G HN 0.635 nan 8.290 nan 0.000 0.489 43 D N 0.346 120.753 120.400 0.012 0.000 2.378 43 D HA -0.004 4.636 4.640 -0.000 0.000 0.222 43 D C 1.092 177.405 176.300 0.021 0.000 0.980 43 D CA 1.248 55.261 54.000 0.022 0.000 0.907 43 D CB 0.337 41.153 40.800 0.026 0.000 0.899 43 D HN 0.474 nan 8.370 nan 0.000 0.527 44 S N -1.151 114.557 115.700 0.014 0.000 2.552 44 S HA 0.220 4.690 4.470 -0.000 0.000 0.272 44 S C 0.384 174.986 174.600 0.004 0.000 1.150 44 S CA -0.974 57.234 58.200 0.013 0.000 0.849 44 S CB 1.328 64.536 63.200 0.013 0.000 1.113 44 S HN -0.232 nan 8.310 nan 0.000 0.458 45 N N 1.544 120.247 118.700 0.004 0.000 2.132 45 N HA -0.171 4.568 4.740 -0.000 0.000 0.191 45 N C 1.636 177.132 175.510 -0.024 0.000 1.015 45 N CA 1.915 54.959 53.050 -0.011 0.000 0.864 45 N CB -0.395 38.088 38.487 -0.006 0.000 1.006 45 N HN 0.587 nan 8.380 nan 0.000 0.430 46 R N 0.433 120.927 120.500 -0.009 0.000 2.080 46 R HA -0.143 4.197 4.340 -0.000 0.000 0.236 46 R C 2.239 178.534 176.300 -0.008 0.000 1.137 46 R CA 1.411 57.507 56.100 -0.007 0.000 0.943 46 R CB -0.388 29.914 30.300 0.004 0.000 0.846 46 R HN 0.420 nan 8.270 nan 0.000 0.431 47 Q N 0.636 120.434 119.800 -0.003 0.000 2.119 47 Q HA -0.113 4.227 4.340 -0.000 0.000 0.201 47 Q C 2.161 178.156 176.000 -0.007 0.000 0.972 47 Q CA 1.329 57.132 55.803 0.000 0.000 0.847 47 Q CB 0.211 28.952 28.738 0.005 0.000 0.903 47 Q HN 0.196 nan 8.270 nan 0.000 0.433 48 V N 1.175 121.079 119.914 -0.017 0.000 2.295 48 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 48 V C 2.092 178.149 176.094 -0.062 0.000 1.049 48 V CA 2.070 64.355 62.300 -0.025 0.000 1.024 48 V CB -0.412 31.397 31.823 -0.022 0.000 0.648 48 V HN 0.306 nan 8.190 nan 0.000 0.447 49 K N 0.139 120.470 120.400 -0.115 0.000 2.148 49 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 49 K C 2.235 178.819 176.600 -0.027 0.000 1.050 49 K CA 1.295 57.445 56.287 -0.229 0.000 0.942 49 K CB -0.360 31.988 32.500 -0.254 0.000 0.724 49 K HN 0.489 nan 8.250 nan 0.000 0.446 50 A N 1.053 123.876 122.820 0.005 0.000 1.897 50 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 50 A C 2.057 179.667 177.584 0.043 0.000 1.181 50 A CA 1.028 53.088 52.037 0.039 0.000 0.620 50 A CB -0.483 18.531 19.000 0.024 0.000 0.821 50 A HN 0.128 nan 8.150 nan 0.000 0.443 51 L N -0.640 120.599 121.223 0.026 0.000 2.046 51 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 51 L C 3.100 179.998 176.870 0.045 0.000 1.077 51 L CA 1.109 55.966 54.840 0.027 0.000 0.747 51 L CB -0.541 41.528 42.059 0.017 0.000 0.896 51 L HN 0.421 nan 8.230 nan 0.000 0.432 52 A N 0.111 122.968 122.820 0.063 0.000 1.902 52 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 52 A C 2.106 179.786 177.584 0.160 0.000 1.181 52 A CA 1.927 54.035 52.037 0.119 0.000 0.623 52 A CB -0.566 18.525 19.000 0.152 0.000 0.818 52 A HN 0.430 nan 8.150 nan 0.000 0.443 53 N N -0.175 118.649 118.700 0.206 0.000 2.106 53 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 53 N C 2.088 177.628 175.510 0.051 0.000 1.029 53 N CA 1.510 54.633 53.050 0.121 0.000 0.848 53 N CB -0.544 38.017 38.487 0.122 0.000 1.007 53 N HN 0.456 nan 8.380 nan 0.000 0.423 54 S N 0.459 116.187 115.700 0.047 0.000 2.374 54 S HA -0.088 4.381 4.470 -0.000 0.000 0.227 54 S C 2.082 176.691 174.600 0.015 0.000 1.037 54 S CA 1.016 59.231 58.200 0.025 0.000 1.024 54 S CB -0.271 62.942 63.200 0.022 0.000 0.861 54 S HN 0.086 nan 8.310 nan 0.000 0.456 55 V N 1.458 121.383 119.914 0.019 0.000 2.407 55 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 55 V C 2.594 178.686 176.094 -0.003 0.000 1.055 55 V CA 2.068 64.372 62.300 0.006 0.000 1.049 55 V CB -0.737 31.089 31.823 0.005 0.000 0.662 55 V HN 0.551 nan 8.190 nan 0.000 0.455 56 Q N -0.647 119.152 119.800 -0.003 0.000 2.049 56 Q HA -0.121 4.219 4.340 -0.000 0.000 0.198 56 Q C 2.339 178.328 176.000 -0.019 0.000 0.971 56 Q CA 1.613 57.404 55.803 -0.019 0.000 0.833 56 Q CB -0.250 28.465 28.738 -0.038 0.000 0.896 56 Q HN 0.540 nan 8.270 nan 0.000 0.434 57 V N 1.390 121.296 119.914 -0.013 0.000 2.490 57 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 57 V C 2.209 178.298 176.094 -0.009 0.000 1.061 57 V CA 1.436 63.728 62.300 -0.012 0.000 1.064 57 V CB -0.455 31.364 31.823 -0.007 0.000 0.670 57 V HN 0.233 nan 8.190 nan 0.000 0.461 58 K N 0.028 120.424 120.400 -0.006 0.000 2.031 58 K HA 0.053 4.373 4.320 -0.000 0.000 0.205 58 K C 2.027 178.623 176.600 -0.008 0.000 1.049 58 K CA 1.162 57.446 56.287 -0.005 0.000 0.939 58 K CB -0.335 32.163 32.500 -0.003 0.000 0.717 58 K HN 0.406 nan 8.250 nan 0.000 0.438 59 L N 0.629 121.846 121.223 -0.011 0.000 2.291 59 L HA -0.124 4.216 4.340 -0.000 0.000 0.214 59 L C 2.208 179.070 176.870 -0.013 0.000 1.120 59 L CA 0.986 55.818 54.840 -0.013 0.000 0.799 59 L CB -0.168 41.881 42.059 -0.016 0.000 0.925 59 L HN 0.097 nan 8.230 nan 0.000 0.446 60 K N 0.196 120.588 120.400 -0.014 0.000 2.076 60 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 60 K C 1.775 178.368 176.600 -0.012 0.000 1.051 60 K CA 0.906 57.184 56.287 -0.015 0.000 0.949 60 K CB 0.026 32.515 32.500 -0.018 0.000 0.726 60 K HN 0.299 nan 8.250 nan 0.000 0.443 61 E N 0.382 120.576 120.200 -0.010 0.000 2.472 61 E HA -0.104 4.245 4.350 -0.000 0.000 0.200 61 E C 1.158 177.754 176.600 -0.007 0.000 1.046 61 E CA 0.535 56.931 56.400 -0.008 0.000 0.871 61 E CB 0.123 29.819 29.700 -0.006 0.000 0.806 61 E HN 0.264 nan 8.360 nan 0.000 0.533 62 A N 0.482 123.298 122.820 -0.007 0.000 2.387 62 A HA 0.387 4.707 4.320 -0.000 0.000 0.234 62 A C 1.311 178.891 177.584 -0.007 0.000 1.253 62 A CA 0.388 52.421 52.037 -0.006 0.000 0.894 62 A CB 0.120 19.117 19.000 -0.006 0.000 0.963 62 A HN 0.206 nan 8.150 nan 0.000 0.508 63 G N -0.704 108.091 108.800 -0.008 0.000 2.289 63 G HA2 -0.112 3.847 3.960 -0.000 0.000 0.280 63 G HA3 -0.112 3.847 3.960 -0.000 0.000 0.280 63 G C -0.167 174.728 174.900 -0.008 0.000 1.089 63 G CA 0.227 45.322 45.100 -0.008 0.000 0.939 63 G HN 0.947 nan 8.290 nan 0.000 0.499 64 V N 1.786 121.694 119.914 -0.010 0.000 2.383 64 V HA 0.230 4.350 4.120 -0.000 0.000 0.264 64 V C 0.075 176.161 176.094 -0.013 0.000 1.001 64 V CA -1.296 60.998 62.300 -0.010 0.000 0.828 64 V CB 0.947 32.764 31.823 -0.011 0.000 1.069 64 V HN 0.467 nan 8.190 nan 0.000 0.451 65 D N 4.111 124.504 120.400 -0.012 0.000 2.478 65 D HA 0.091 4.731 4.640 -0.000 0.000 0.234 65 D C 0.291 176.580 176.300 -0.017 0.000 1.154 65 D CA 0.488 54.479 54.000 -0.015 0.000 0.874 65 D CB 1.416 42.208 40.800 -0.012 0.000 1.198 65 D HN 0.599 nan 8.370 nan 0.000 0.455 66 I N -1.791 118.765 120.570 -0.022 0.000 2.354 66 I HA 0.180 4.350 4.170 -0.000 0.000 0.292 66 I C 1.087 177.188 176.117 -0.026 0.000 0.989 66 I CA -1.070 60.214 61.300 -0.027 0.000 1.188 66 I CB 1.623 39.602 38.000 -0.035 0.000 1.342 66 I HN 0.007 nan 8.210 nan 0.000 0.457 67 V N 5.315 125.216 119.914 -0.021 0.000 2.546 67 V HA -0.005 4.115 4.120 -0.000 0.000 0.254 67 V C 1.270 177.349 176.094 -0.025 0.000 1.076 67 V CA 1.753 64.043 62.300 -0.017 0.000 1.087 67 V CB -1.668 30.150 31.823 -0.007 0.000 0.674 67 V HN 1.186 nan 8.190 nan 0.000 0.470 68 G N -1.005 107.774 108.800 -0.035 0.000 2.321 68 G HA2 0.317 4.277 3.960 -0.000 0.000 0.339 68 G HA3 0.317 4.277 3.960 -0.000 0.000 0.339 68 G C -0.640 174.230 174.900 -0.051 0.000 1.518 68 G CA -0.102 44.973 45.100 -0.042 0.000 0.994 68 G HN 0.597 nan 8.290 nan 0.000 0.668 69 S N -0.632 115.036 115.700 -0.052 0.000 2.739 69 S HA 0.903 5.373 4.470 -0.000 0.000 0.306 69 S C -0.383 174.191 174.600 -0.043 0.000 1.115 69 S CA 0.246 58.419 58.200 -0.044 0.000 0.985 69 S CB 2.519 65.704 63.200 -0.025 0.000 1.133 69 S HN 1.205 nan 8.310 nan 0.000 0.541 70 E N -0.970 119.204 120.200 -0.043 0.000 2.363 70 E HA 0.462 4.812 4.350 -0.000 0.000 0.281 70 E C 0.101 176.656 176.600 -0.075 0.000 0.953 70 E CA -0.076 56.281 56.400 -0.072 0.000 0.778 70 E CB 1.055 30.676 29.700 -0.133 0.000 1.220 70 E HN 1.455 nan 8.360 nan 0.000 0.431 71 G N 2.869 111.633 108.800 -0.060 0.000 2.148 71 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.254 71 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.254 71 G C 0.441 175.342 174.900 0.002 0.000 0.981 71 G CA 0.918 45.985 45.100 -0.055 0.000 0.670 71 G HN 0.799 nan 8.290 nan 0.000 0.528 72 H N 0.909 119.961 119.070 -0.031 0.000 2.545 72 H HA 0.047 4.603 4.556 -0.000 0.000 0.282 72 H C 2.453 177.781 175.328 -0.000 0.000 1.020 72 H CA 1.927 57.968 56.048 -0.011 0.000 1.243 72 H CB 0.351 30.103 29.762 -0.018 0.000 1.377 72 H HN 0.714 nan 8.280 nan 0.000 0.581 73 E N -0.318 119.915 120.200 0.054 0.000 2.011 73 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 73 E C 2.344 178.943 176.600 -0.001 0.000 0.980 73 E CA 1.308 57.730 56.400 0.037 0.000 0.814 73 E CB -0.746 28.976 29.700 0.036 0.000 0.775 73 E HN 0.468 nan 8.360 nan 0.000 0.454 74 S N 0.650 116.352 115.700 0.004 0.000 2.399 74 S HA 0.012 4.482 4.470 -0.000 0.000 0.231 74 S C 1.750 176.350 174.600 0.000 0.000 1.022 74 S CA 1.256 59.464 58.200 0.013 0.000 0.983 74 S CB -0.812 62.409 63.200 0.036 0.000 0.803 74 S HN 0.769 nan 8.310 nan 0.000 0.480 75 G N 0.981 109.763 108.800 -0.029 0.000 2.198 75 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.257 75 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.257 75 G C 0.307 175.219 174.900 0.020 0.000 1.042 75 G CA 0.508 45.578 45.100 -0.049 0.000 0.791 75 G HN 0.649 nan 8.290 nan 0.000 0.502 76 E N -2.458 117.789 120.200 0.078 0.000 2.256 76 E HA 0.186 4.536 4.350 -0.000 0.000 0.198 76 E C 0.604 177.344 176.600 0.233 0.000 0.908 76 E CA 0.121 56.602 56.400 0.135 0.000 0.915 76 E CB 0.692 30.489 29.700 0.161 0.000 0.890 76 E HN 0.434 nan 8.360 nan 0.000 0.484 77 W N 1.908 123.206 121.300 -0.002 0.000 2.680 77 W HA 0.348 5.008 4.660 -0.001 0.000 0.305 77 W C -1.971 174.533 176.519 -0.024 0.000 1.033 77 W CA -1.201 56.141 57.345 -0.004 0.000 1.242 77 W CB 0.289 29.737 29.460 -0.020 0.000 1.138 77 W HN -0.353 nan 8.180 nan 0.000 0.358 78 V N 7.128 127.238 119.914 0.326 0.000 2.427 78 V HA 0.439 4.559 4.120 -0.000 0.000 0.286 78 V C -0.365 175.800 176.094 0.119 0.000 1.034 78 V CA -0.819 61.554 62.300 0.122 0.000 0.893 78 V CB 1.560 33.410 31.823 0.045 0.000 0.982 78 V HN 0.365 nan 8.190 nan 0.000 0.452 79 L N 6.299 127.492 121.223 -0.049 0.000 2.318 79 L HA 0.606 4.946 4.340 -0.000 0.000 0.277 79 L C -0.589 176.183 176.870 -0.162 0.000 1.008 79 L CA 0.010 54.726 54.840 -0.207 0.000 0.846 79 L CB 1.587 43.467 42.059 -0.299 0.000 1.220 79 L HN 0.426 nan 8.230 nan 0.000 0.423 80 V N 4.369 124.191 119.914 -0.152 0.000 2.320 80 V HA 0.222 4.342 4.120 -0.000 0.000 0.265 80 V C -0.204 175.813 176.094 -0.129 0.000 1.048 80 V CA -0.443 61.798 62.300 -0.099 0.000 0.865 80 V CB 0.862 32.653 31.823 -0.054 0.000 1.043 80 V HN 0.708 nan 8.190 nan 0.000 0.474 81 D N 4.977 125.311 120.400 -0.110 0.000 2.336 81 D HA 0.366 5.005 4.640 -0.000 0.000 0.249 81 D C 0.473 176.737 176.300 -0.060 0.000 1.213 81 D CA -0.089 53.854 54.000 -0.095 0.000 0.870 81 D CB 1.516 42.281 40.800 -0.059 0.000 1.076 81 D HN 0.588 nan 8.370 nan 0.000 0.483 82 A N 3.312 126.095 122.820 -0.061 0.000 2.911 82 A HA 0.624 4.943 4.320 -0.000 0.000 0.304 82 A C 1.293 178.870 177.584 -0.011 0.000 1.144 82 A CA 0.287 52.303 52.037 -0.035 0.000 0.988 82 A CB -0.367 18.609 19.000 -0.040 0.000 1.141 82 A HN 0.826 nan 8.150 nan 0.000 0.552 83 G N 1.125 109.930 108.800 0.009 0.000 3.377 83 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.304 83 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.304 83 G C 0.567 175.512 174.900 0.076 0.000 1.366 83 G CA 0.884 46.006 45.100 0.037 0.000 1.020 83 G HN 0.521 nan 8.290 nan 0.000 0.621 84 D N 0.318 120.753 120.400 0.059 0.000 2.349 84 D HA 0.431 5.071 4.640 -0.000 0.000 0.215 84 D C 0.472 176.827 176.300 0.092 0.000 1.016 84 D CA 0.762 54.814 54.000 0.086 0.000 0.870 84 D CB 0.940 41.768 40.800 0.046 0.000 0.917 84 D HN 0.398 nan 8.370 nan 0.000 0.524 85 V N 0.705 120.635 119.914 0.027 0.000 2.709 85 V HA 0.479 4.599 4.120 -0.000 0.000 0.308 85 V C -0.992 175.034 176.094 -0.115 0.000 1.062 85 V CA -0.987 61.290 62.300 -0.039 0.000 0.901 85 V CB 2.769 34.572 31.823 -0.033 0.000 1.003 85 V HN -0.145 nan 8.190 nan 0.000 0.425 86 V N 5.716 125.490 119.914 -0.235 0.000 2.760 86 V HA 0.730 4.850 4.120 -0.000 0.000 0.309 86 V C -1.119 174.855 176.094 -0.200 0.000 1.077 86 V CA -0.296 61.841 62.300 -0.273 0.000 0.910 86 V CB 2.460 33.996 31.823 -0.479 0.000 1.008 86 V HN 0.619 nan 8.190 nan 0.000 0.424 87 V N 6.013 125.832 119.914 -0.158 0.000 2.435 87 V HA 0.557 4.677 4.120 -0.000 0.000 0.290 87 V C -0.873 175.149 176.094 -0.121 0.000 1.030 87 V CA -0.548 61.706 62.300 -0.078 0.000 0.881 87 V CB 1.684 33.479 31.823 -0.046 0.000 0.983 87 V HN 0.999 nan 8.190 nan 0.000 0.445 88 H N 2.183 121.244 119.070 -0.015 0.000 2.551 88 H HA 0.700 5.256 4.556 -0.000 0.000 0.321 88 H C -0.256 175.082 175.328 0.016 0.000 1.028 88 H CA -0.228 55.849 56.048 0.047 0.000 1.215 88 H CB 1.719 31.493 29.762 0.020 0.000 1.414 88 H HN 0.458 nan 8.280 nan 0.000 0.480 92 P HA -0.275 nan 4.420 nan 0.000 0.215 92 P C 1.161 178.007 177.300 -0.757 0.000 1.163 92 P CA 2.330 65.229 63.100 -0.335 0.000 0.894 92 P CB 0.187 31.813 31.700 -0.122 0.000 0.791 93 A N -0.505 121.946 122.820 -0.616 0.000 1.972 93 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 93 A C 2.509 179.895 177.584 -0.330 0.000 1.169 93 A CA 1.809 53.495 52.037 -0.584 0.000 0.635 93 A CB -1.511 17.429 19.000 -0.100 0.000 0.810 93 A HN 0.114 nan 8.150 nan 0.000 0.446 94 V N -0.264 119.544 119.914 -0.177 0.000 2.283 94 V HA -0.202 3.918 4.120 -0.000 0.000 0.243 94 V C 2.567 178.624 176.094 -0.060 0.000 1.039 94 V CA 2.062 64.363 62.300 0.002 0.000 1.016 94 V CB -0.816 31.065 31.823 0.096 0.000 0.650 94 V HN 0.662 nan 8.190 nan 0.000 0.449 95 R N 0.652 121.030 120.500 -0.204 0.000 2.094 95 R HA -0.285 4.055 4.340 -0.000 0.000 0.239 95 R C 2.194 178.362 176.300 -0.220 0.000 1.137 95 R CA 2.603 58.557 56.100 -0.244 0.000 0.943 95 R CB -0.641 29.518 30.300 -0.234 0.000 0.850 95 R HN 0.680 nan 8.270 nan 0.000 0.433 96 D N -0.898 119.323 120.400 -0.297 0.000 2.123 96 D HA -0.262 4.377 4.640 -0.000 0.000 0.196 96 D C 1.864 178.079 176.300 -0.142 0.000 0.992 96 D CA 1.566 55.427 54.000 -0.233 0.000 0.833 96 D CB -0.307 40.280 40.800 -0.355 0.000 0.954 96 D HN 0.506 nan 8.370 nan 0.000 0.455 97 Y N -0.977 119.127 120.300 -0.328 0.000 2.114 97 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 97 Y C 1.692 177.301 175.900 -0.485 0.000 1.143 97 Y CA 1.660 59.491 58.100 -0.447 0.000 1.135 97 Y CB -0.175 37.896 38.460 -0.648 0.000 0.980 97 Y HN 0.014 nan 8.280 nan 0.000 0.499 98 Y N 0.070 120.182 120.300 -0.314 0.000 2.365 98 Y HA -0.035 4.514 4.550 -0.000 0.000 0.293 98 Y C 0.856 176.571 175.900 -0.309 0.000 1.119 98 Y CA 1.119 58.991 58.100 -0.381 0.000 1.203 98 Y CB -0.463 37.783 38.460 -0.355 0.000 1.026 98 Y HN 0.122 nan 8.280 nan 0.000 0.549 99 D N 0.967 121.281 120.400 -0.144 0.000 2.802 99 D HA -0.221 4.419 4.640 -0.000 0.000 0.229 99 D C 0.812 177.038 176.300 -0.123 0.000 1.203 99 D CA 0.745 54.661 54.000 -0.140 0.000 0.712 99 D CB -1.118 39.602 40.800 -0.132 0.000 0.973 99 D HN 0.647 nan 8.370 nan 0.000 0.407 100 I N -2.211 118.271 120.570 -0.146 0.000 3.111 100 I HA -0.051 4.119 4.170 -0.000 0.000 0.272 100 I C 1.639 177.748 176.117 -0.013 0.000 1.268 100 I CA 0.426 61.667 61.300 -0.097 0.000 1.467 100 I CB -0.139 37.782 38.000 -0.131 0.000 1.087 100 I HN 0.083 nan 8.210 nan 0.000 0.467 101 E N 2.251 122.435 120.200 -0.028 0.000 2.107 101 E HA -0.098 4.251 4.350 -0.000 0.000 0.191 101 E C 2.471 179.093 176.600 0.037 0.000 0.982 101 E CA 1.187 57.617 56.400 0.049 0.000 0.809 101 E CB -0.174 29.523 29.700 -0.004 0.000 0.756 101 E HN 0.666 nan 8.360 nan 0.000 0.459 102 A N 1.713 124.511 122.820 -0.037 0.000 1.908 102 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 102 A C 2.193 179.717 177.584 -0.099 0.000 1.181 102 A CA 1.013 53.017 52.037 -0.055 0.000 0.627 102 A CB -0.749 18.206 19.000 -0.076 0.000 0.818 102 A HN 0.245 nan 8.150 nan 0.000 0.445 103 L N -1.720 119.380 121.223 -0.204 0.000 1.990 103 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 103 L C 1.618 178.217 176.870 -0.452 0.000 1.072 103 L CA 1.514 56.092 54.840 -0.437 0.000 0.755 103 L CB -0.241 41.389 42.059 -0.715 0.000 0.889 103 L HN 0.706 nan 8.230 nan 0.000 0.432 104 W N 0.154 121.459 121.300 0.008 0.000 3.285 104 W HA 0.367 5.027 4.660 0.001 0.000 0.426 104 W C 1.114 177.639 176.519 0.011 0.000 0.957 104 W CA 0.129 57.489 57.345 0.024 0.000 1.932 104 W CB -0.650 28.841 29.460 0.051 0.000 0.961 104 W HN 0.292 nan 8.180 nan 0.000 0.832 105 G N 1.407 110.270 108.800 0.105 0.000 2.367 105 G HA2 0.032 3.992 3.960 -0.000 0.000 0.295 105 G HA3 0.032 3.992 3.960 -0.000 0.000 0.295 105 G C 0.113 175.061 174.900 0.079 0.000 1.019 105 G CA -0.015 45.128 45.100 0.072 0.000 1.224 105 G HN 0.637 nan 8.290 nan 0.000 0.510 106 G N -0.346 108.491 108.800 0.062 0.000 2.667 106 G HA2 0.804 4.764 3.960 -0.000 0.000 0.298 106 G HA3 0.804 4.764 3.960 -0.000 0.000 0.298 106 G C -0.420 174.491 174.900 0.018 0.000 1.377 106 G CA -0.177 44.952 45.100 0.049 0.000 0.964 106 G HN 0.973 nan 8.290 nan 0.000 0.493 107 Q N 0.232 120.038 119.800 0.010 0.000 2.271 107 Q HA 0.550 4.890 4.340 -0.000 0.000 0.258 107 Q C -0.602 175.393 176.000 -0.008 0.000 0.936 107 Q CA -0.993 54.809 55.803 -0.002 0.000 0.909 107 Q CB 1.693 30.431 28.738 0.001 0.000 1.253 107 Q HN 0.407 nan 8.270 nan 0.000 0.440 108 K N 2.193 122.581 120.400 -0.020 0.000 2.326 108 K HA 0.330 4.650 4.320 -0.000 0.000 0.275 108 K C -2.238 174.355 176.600 -0.012 0.000 1.018 108 K CA -1.359 54.910 56.287 -0.030 0.000 0.962 108 K CB -0.368 32.099 32.500 -0.054 0.000 0.953 108 K HN 0.428 nan 8.250 nan 0.000 0.475 109 P HA -0.052 nan 4.420 nan 0.000 0.269 109 P C -0.406 176.918 177.300 0.041 0.000 1.209 109 P CA -0.317 62.789 63.100 0.011 0.000 0.776 109 P CB 0.976 32.679 31.700 0.005 0.000 0.876 110 S N 2.276 118.008 115.700 0.053 0.000 2.561 110 S HA -0.006 4.464 4.470 -0.000 0.000 0.294 110 S C 0.268 174.971 174.600 0.170 0.000 1.294 110 S CA -0.215 58.035 58.200 0.082 0.000 1.055 110 S CB -0.568 62.662 63.200 0.050 0.000 0.819 110 S HN 0.531 nan 8.310 nan 0.000 0.503 111 F N 4.576 124.513 119.950 -0.021 0.000 2.171 111 F HA 0.510 5.037 4.527 -0.001 0.000 0.220 111 F C 1.077 176.865 175.800 -0.020 0.000 1.118 111 F CA -0.037 57.950 58.000 -0.022 0.000 1.229 111 F CB -0.563 38.421 39.000 -0.026 0.000 1.616 111 F HN 0.776 nan 8.300 nan 0.000 0.477 112 A N 1.048 123.642 122.820 -0.376 0.000 2.303 112 A HA -0.135 4.185 4.320 -0.000 0.000 0.286 112 A C -0.137 177.058 177.584 -0.648 0.000 1.429 112 A CA 0.732 52.495 52.037 -0.456 0.000 0.738 112 A CB -2.061 16.828 19.000 -0.185 0.000 1.149 112 A HN 0.603 nan 8.150 nan 0.000 0.364 113 V N -1.086 118.114 119.914 -1.190 0.000 3.264 113 V HA 0.605 4.724 4.120 -0.000 0.000 0.262 113 V C 1.038 176.828 176.094 -0.506 0.000 1.616 113 V CA 0.614 62.466 62.300 -0.746 0.000 1.033 113 V CB 0.578 32.043 31.823 -0.596 0.000 0.865 113 V HN 2.586 nan 8.190 nan 0.000 0.420 114 G N 0.399 108.840 108.800 -0.599 0.000 2.760 114 G HA2 0.577 4.537 3.960 -0.000 0.000 0.540 114 G HA3 0.577 4.537 3.960 -0.000 0.000 0.540 114 G C -0.571 174.427 174.900 0.163 0.000 1.476 114 G CA 0.141 45.160 45.100 -0.135 0.000 0.949 114 G HN 1.165 nan 8.290 nan 0.000 0.633 115 A N 0.666 123.565 122.820 0.131 0.000 3.241 115 A HA 0.823 5.143 4.320 -0.000 0.000 0.198 115 A C 1.189 178.747 177.584 -0.043 0.000 1.003 115 A CA 1.031 53.129 52.037 0.103 0.000 1.134 115 A CB -0.232 18.899 19.000 0.217 0.000 1.289 115 A HN 2.414 nan 8.150 nan 0.000 0.623 116 A N 0.220 123.019 122.820 -0.035 0.000 2.066 116 A HA 0.175 4.495 4.320 -0.000 0.000 0.218 116 A C 1.012 178.553 177.584 -0.073 0.000 1.157 116 A CA 0.983 52.991 52.037 -0.048 0.000 0.670 116 A CB 0.030 19.017 19.000 -0.020 0.000 0.804 116 A HN 0.163 nan 8.150 nan 0.000 0.453 117 K N -0.094 120.256 120.400 -0.084 0.000 2.954 117 K HA 0.219 4.539 4.320 -0.000 0.000 0.171 117 K C -2.414 174.100 176.600 -0.143 0.000 1.079 117 K CA -1.203 55.042 56.287 -0.070 0.000 0.908 117 K CB 1.287 33.784 32.500 -0.005 0.000 1.142 117 K HN 0.283 nan 8.250 nan 0.000 0.613 118 P HA -0.079 nan 4.420 nan 0.000 0.225 118 P C 0.693 177.774 177.300 -0.364 0.000 1.156 118 P CA 0.556 63.302 63.100 -0.591 0.000 0.787 118 P CB 0.226 31.044 31.700 -1.469 0.000 0.802 119 W N 0.721 121.851 121.300 -0.283 0.000 3.003 119 W HA 0.262 4.922 4.660 -0.001 0.000 0.257 119 W C 1.304 177.823 176.519 -0.001 0.000 1.308 119 W CA 0.092 57.406 57.345 -0.051 0.000 1.529 119 W CB -0.292 29.161 29.460 -0.011 0.000 1.115 119 W HN -0.051 nan 8.180 nan 0.000 0.659 120 S N 0.000 115.801 115.700 0.168 0.000 2.498 120 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 120 S CA 0.000 58.267 58.200 0.112 0.000 1.107 120 S CB 0.000 63.247 63.200 0.078 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517