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 1oux_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 2 T N 2.405 116.936 114.554 -0.039 0.000 2.940 2 T HA 0.446 4.795 4.350 -0.002 0.000 0.309 2 T C -0.217 174.435 174.700 -0.080 0.000 1.056 2 T CA 0.395 62.461 62.100 -0.056 0.000 1.137 2 T CB 0.133 68.962 68.868 -0.066 0.000 0.976 2 T HN 0.516 nan 8.240 nan 0.000 0.547 3 Q N 0.393 120.137 119.800 -0.093 0.000 2.456 3 Q HA 0.529 4.868 4.340 -0.002 0.000 0.283 3 Q C 0.858 176.749 176.000 -0.182 0.000 1.084 3 Q CA -0.330 55.401 55.803 -0.120 0.000 0.801 3 Q CB 2.025 30.733 28.738 -0.049 0.000 1.434 3 Q HN 0.961 nan 8.270 nan 0.000 0.419 4 G N 0.005 108.624 108.800 -0.303 0.000 2.159 4 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.256 4 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.256 4 G C -0.207 174.338 174.900 -0.593 0.000 0.977 4 G CA 0.343 45.240 45.100 -0.339 0.000 0.652 4 G HN 0.325 nan 8.290 nan 0.000 0.531 5 V N 0.712 120.172 119.914 -0.757 0.000 2.417 5 V HA 0.802 4.921 4.120 -0.002 0.000 0.291 5 V C -0.403 175.226 176.094 -0.776 0.000 1.024 5 V CA -0.676 61.288 62.300 -0.560 0.000 0.861 5 V CB 1.248 32.907 31.823 -0.273 0.000 0.985 5 V HN 0.229 nan 8.190 nan 0.000 0.436 6 F N 1.205 121.133 119.950 -0.037 0.000 2.556 6 F HA 0.515 5.041 4.527 -0.000 0.000 0.314 6 F C 0.481 176.221 175.800 -0.100 0.000 1.106 6 F CA -0.730 57.248 58.000 -0.036 0.000 0.911 6 F CB 2.184 41.173 39.000 -0.018 0.000 1.190 6 F HN 0.247 nan 8.300 nan 0.000 0.448 7 T N 4.874 119.496 114.554 0.112 0.000 2.811 7 T HA 0.536 4.885 4.350 -0.002 0.000 0.309 7 T C -0.154 174.511 174.700 -0.059 0.000 1.005 7 T CA -0.324 61.775 62.100 -0.000 0.000 0.955 7 T CB -0.109 68.769 68.868 0.015 0.000 0.970 7 T HN 0.146 nan 8.240 nan 0.000 0.496 8 L N 4.779 125.844 121.223 -0.264 0.000 2.431 8 L HA 0.533 4.872 4.340 -0.002 0.000 0.260 8 L C -1.991 174.687 176.870 -0.320 0.000 1.098 8 L CA -2.371 52.149 54.840 -0.533 0.000 0.800 8 L CB -0.182 41.229 42.059 -1.080 0.000 1.210 8 L HN 0.306 nan 8.230 nan 0.000 0.465 9 P HA 0.171 nan 4.420 nan 0.000 0.270 9 P C -1.137 176.071 177.300 -0.154 0.000 1.223 9 P CA -0.310 62.708 63.100 -0.137 0.000 0.785 9 P CB 0.489 32.146 31.700 -0.072 0.000 0.923 10 A N 2.100 124.870 122.820 -0.082 0.000 2.351 10 A HA 0.193 4.512 4.320 -0.002 0.000 0.257 10 A C 0.854 178.411 177.584 -0.044 0.000 1.087 10 A CA -0.182 51.817 52.037 -0.063 0.000 0.798 10 A CB -0.831 18.146 19.000 -0.038 0.000 1.033 10 A HN 0.856 nan 8.150 nan 0.000 0.488 11 N N -0.365 118.318 118.700 -0.028 0.000 2.716 11 N HA -0.158 4.581 4.740 -0.002 0.000 0.250 11 N C -0.608 174.898 175.510 -0.006 0.000 1.033 11 N CA 0.826 53.870 53.050 -0.010 0.000 0.727 11 N CB -0.589 37.893 38.487 -0.008 0.000 0.950 11 N HN 0.709 nan 8.380 nan 0.000 0.541 12 T N 0.761 115.309 114.554 -0.011 0.000 2.856 12 T HA 0.379 4.728 4.350 -0.002 0.000 0.283 12 T C 0.075 174.814 174.700 0.066 0.000 1.008 12 T CA -0.630 61.469 62.100 -0.003 0.000 0.997 12 T CB 1.567 70.390 68.868 -0.075 0.000 0.992 12 T HN 0.140 nan 8.240 nan 0.000 0.454 13 R N 1.756 122.291 120.500 0.058 0.000 2.441 13 R HA 0.602 4.941 4.340 -0.002 0.000 0.284 13 R C -0.647 175.745 176.300 0.152 0.000 1.070 13 R CA -0.341 55.783 56.100 0.040 0.000 1.047 13 R CB 0.422 30.718 30.300 -0.007 0.000 1.016 13 R HN 0.647 nan 8.270 nan 0.000 0.477 14 F N -1.883 118.062 119.950 -0.009 0.000 2.645 14 F HA 0.688 5.214 4.527 -0.002 0.000 0.310 14 F C -0.376 175.464 175.800 0.068 0.000 1.102 14 F CA -1.413 56.620 58.000 0.055 0.000 0.952 14 F CB 1.099 40.096 39.000 -0.004 0.000 1.326 14 F HN 0.485 nan 8.300 nan 0.000 0.456 15 G N 0.545 109.471 108.800 0.210 0.000 2.388 15 G HA2 0.575 4.534 3.960 -0.002 0.000 0.330 15 G HA3 0.575 4.534 3.960 -0.002 0.000 0.330 15 G C -1.976 173.074 174.900 0.249 0.000 1.142 15 G CA -1.086 44.072 45.100 0.096 0.000 0.908 15 G HN 1.034 nan 8.290 nan 0.000 0.473 16 V N 1.774 121.803 119.914 0.192 0.000 2.483 16 V HA 0.787 4.906 4.120 -0.002 0.000 0.297 16 V C -0.525 175.711 176.094 0.236 0.000 1.027 16 V CA -0.311 62.169 62.300 0.301 0.000 0.855 16 V CB 1.872 33.918 31.823 0.372 0.000 0.995 16 V HN 0.799 nan 8.190 nan 0.000 0.424 17 T N 6.116 120.753 114.554 0.138 0.000 2.861 17 T HA 0.830 5.179 4.350 -0.002 0.000 0.287 17 T C -0.499 174.092 174.700 -0.182 0.000 1.003 17 T CA -0.126 61.901 62.100 -0.122 0.000 0.977 17 T CB 1.654 70.404 68.868 -0.196 0.000 0.996 17 T HN 1.126 nan 8.240 nan 0.000 0.448 18 A N 2.700 125.292 122.820 -0.381 0.000 2.355 18 A HA 0.896 5.215 4.320 -0.002 0.000 0.317 18 A C -1.333 175.964 177.584 -0.479 0.000 1.094 18 A CA -0.669 51.232 52.037 -0.227 0.000 0.764 18 A CB 0.703 19.749 19.000 0.077 0.000 1.230 18 A HN 0.693 nan 8.150 nan 0.000 0.448 19 F N 0.838 120.815 119.950 0.046 0.000 2.522 19 F HA 0.732 5.258 4.527 -0.002 0.000 0.324 19 F C 0.600 176.422 175.800 0.037 0.000 1.077 19 F CA -0.437 57.578 58.000 0.026 0.000 0.944 19 F CB 2.434 41.450 39.000 0.027 0.000 1.175 19 F HN 0.712 nan 8.300 nan 0.000 0.468 20 A N 1.834 124.772 122.820 0.197 0.000 2.365 20 A HA 0.726 5.045 4.320 -0.002 0.000 0.318 20 A C -0.864 176.780 177.584 0.101 0.000 1.091 20 A CA -0.687 51.424 52.037 0.124 0.000 0.763 20 A CB 0.879 19.926 19.000 0.079 0.000 1.248 20 A HN 0.780 nan 8.150 nan 0.000 0.442 21 N N 1.163 119.909 118.700 0.075 0.000 2.726 21 N HA 0.339 5.078 4.740 -0.002 0.000 0.253 21 N C -1.293 174.236 175.510 0.032 0.000 1.530 21 N CA 0.029 53.109 53.050 0.049 0.000 0.772 21 N CB 1.417 39.931 38.487 0.045 0.000 1.220 21 N HN 0.601 nan 8.380 nan 0.000 0.508 22 S N -0.645 115.071 115.700 0.028 0.000 2.578 22 S HA 0.222 4.691 4.470 -0.002 0.000 0.272 22 S C 0.732 175.341 174.600 0.015 0.000 1.145 22 S CA -0.362 57.847 58.200 0.016 0.000 0.835 22 S CB 0.832 64.040 63.200 0.013 0.000 1.104 22 S HN 0.245 nan 8.310 nan 0.000 0.458 23 S N 1.573 117.278 115.700 0.008 0.000 2.489 23 S HA 0.245 4.714 4.470 -0.002 0.000 0.228 23 S C 1.006 175.612 174.600 0.009 0.000 0.995 23 S CA 0.425 58.630 58.200 0.008 0.000 0.934 23 S CB -0.572 62.630 63.200 0.004 0.000 0.771 23 S HN 1.103 nan 8.310 nan 0.000 0.522 24 G N 0.959 109.765 108.800 0.009 0.000 2.420 24 G HA2 0.477 4.436 3.960 -0.002 0.000 0.284 24 G HA3 0.477 4.436 3.960 -0.002 0.000 0.284 24 G C -0.622 174.289 174.900 0.018 0.000 1.177 24 G CA -0.552 44.555 45.100 0.011 0.000 0.841 24 G HN 0.200 nan 8.290 nan 0.000 0.527 25 T N 2.937 117.502 114.554 0.019 0.000 2.834 25 T HA 0.182 4.531 4.350 -0.002 0.000 0.298 25 T C 0.173 174.892 174.700 0.032 0.000 0.966 25 T CA -0.025 62.090 62.100 0.025 0.000 1.141 25 T CB 0.790 69.672 68.868 0.023 0.000 0.905 25 T HN 0.392 nan 8.240 nan 0.000 0.535 26 Q N 2.508 122.334 119.800 0.042 0.000 2.243 26 Q HA 0.350 4.689 4.340 -0.002 0.000 0.252 26 Q C -0.261 175.778 176.000 0.064 0.000 0.909 26 Q CA -0.179 55.656 55.803 0.054 0.000 0.922 26 Q CB 1.400 30.178 28.738 0.068 0.000 1.215 26 Q HN 0.517 nan 8.270 nan 0.000 0.427 27 T N 1.890 116.479 114.554 0.059 0.000 2.842 27 T HA 0.377 4.726 4.350 -0.002 0.000 0.308 27 T C -0.283 174.452 174.700 0.059 0.000 1.041 27 T CA -0.421 61.713 62.100 0.057 0.000 0.964 27 T CB 0.849 69.738 68.868 0.035 0.000 0.972 27 T HN 0.213 nan 8.240 nan 0.000 0.460 28 V N 5.153 125.115 119.914 0.080 0.000 2.350 28 V HA 0.357 4.476 4.120 -0.002 0.000 0.276 28 V C 0.186 176.255 176.094 -0.041 0.000 1.028 28 V CA -0.870 61.469 62.300 0.064 0.000 0.860 28 V CB 0.791 32.713 31.823 0.164 0.000 0.990 28 V HN 0.805 nan 8.190 nan 0.000 0.453 29 N N 3.240 121.920 118.700 -0.034 0.000 2.419 29 N HA 0.589 5.328 4.740 -0.002 0.000 0.277 29 N C -1.092 174.382 175.510 -0.060 0.000 1.006 29 N CA -0.548 52.458 53.050 -0.073 0.000 0.923 29 N CB 2.313 40.778 38.487 -0.037 0.000 1.140 29 N HN 0.413 nan 8.380 nan 0.000 0.488 30 V N 3.759 123.610 119.914 -0.104 0.000 2.378 30 V HA 0.359 4.478 4.120 -0.002 0.000 0.288 30 V C -0.536 175.552 176.094 -0.010 0.000 1.016 30 V CA -0.702 61.580 62.300 -0.029 0.000 0.840 30 V CB 0.930 32.734 31.823 -0.031 0.000 0.994 30 V HN 0.460 nan 8.190 nan 0.000 0.431 31 L N 5.870 127.103 121.223 0.016 0.000 2.322 31 L HA 0.698 5.037 4.340 -0.002 0.000 0.279 31 L C -0.146 176.744 176.870 0.033 0.000 1.036 31 L CA -0.269 54.578 54.840 0.011 0.000 0.807 31 L CB 1.829 43.886 42.059 -0.004 0.000 1.226 31 L HN 0.358 nan 8.230 nan 0.000 0.433 32 V N 2.342 122.275 119.914 0.032 0.000 2.531 32 V HA 0.380 4.499 4.120 -0.002 0.000 0.301 32 V C 0.133 176.235 176.094 0.013 0.000 1.034 32 V CA -0.850 61.475 62.300 0.041 0.000 0.865 32 V CB 1.531 33.405 31.823 0.086 0.000 0.995 32 V HN 0.835 nan 8.190 nan 0.000 0.424 33 N N 4.427 123.126 118.700 -0.001 0.000 2.727 33 N HA -0.208 4.531 4.740 -0.002 0.000 0.249 33 N C 0.503 176.007 175.510 -0.009 0.000 1.048 33 N CA 0.973 54.017 53.050 -0.008 0.000 0.714 33 N CB -0.859 37.625 38.487 -0.005 0.000 0.959 33 N HN 0.851 nan 8.380 nan 0.000 0.544 34 N N -3.874 114.820 118.700 -0.011 0.000 2.714 34 N HA -0.229 4.510 4.740 -0.002 0.000 0.250 34 N C -0.353 175.150 175.510 -0.011 0.000 1.117 34 N CA 1.661 54.704 53.050 -0.013 0.000 0.719 34 N CB -1.567 36.912 38.487 -0.014 0.000 1.081 34 N HN 0.897 nan 8.380 nan 0.000 0.557 35 E N -0.644 119.551 120.200 -0.008 0.000 2.275 35 E HA 0.518 4.867 4.350 -0.002 0.000 0.270 35 E C -0.313 176.280 176.600 -0.012 0.000 0.882 35 E CA -0.527 55.867 56.400 -0.010 0.000 0.758 35 E CB 0.881 30.575 29.700 -0.009 0.000 1.195 35 E HN 0.109 nan 8.360 nan 0.000 0.419 36 T N 1.665 116.208 114.554 -0.019 0.000 2.831 36 T HA 0.395 4.744 4.350 -0.002 0.000 0.291 36 T C 1.190 175.869 174.700 -0.035 0.000 0.981 36 T CA 0.765 62.847 62.100 -0.030 0.000 1.174 36 T CB 0.696 69.543 68.868 -0.036 0.000 0.929 36 T HN 0.920 nan 8.240 nan 0.000 0.532 37 A N 2.749 125.545 122.820 -0.041 0.000 2.167 37 A HA 0.727 5.046 4.320 -0.002 0.000 0.208 37 A C 0.956 178.486 177.584 -0.089 0.000 1.198 37 A CA 0.395 52.405 52.037 -0.046 0.000 0.863 37 A CB 0.466 19.457 19.000 -0.016 0.000 0.904 37 A HN 0.979 nan 8.150 nan 0.000 0.484 38 A N -1.389 121.342 122.820 -0.147 0.000 2.589 38 A HA 0.654 4.973 4.320 -0.002 0.000 0.296 38 A C -0.867 176.495 177.584 -0.369 0.000 1.062 38 A CA -0.249 51.627 52.037 -0.268 0.000 0.686 38 A CB 0.853 19.629 19.000 -0.373 0.000 1.282 38 A HN 0.149 nan 8.150 nan 0.000 0.404 39 T N 1.737 116.058 114.554 -0.388 0.000 3.011 39 T HA 0.613 4.962 4.350 -0.002 0.000 0.303 39 T C -1.468 173.121 174.700 -0.185 0.000 0.997 39 T CA -0.070 61.855 62.100 -0.292 0.000 1.007 39 T CB 0.321 69.126 68.868 -0.106 0.000 1.017 39 T HN 0.371 nan 8.240 nan 0.000 0.443 40 F N 1.587 121.540 119.950 0.004 0.000 2.458 40 F HA 0.694 5.221 4.527 -0.000 0.000 0.336 40 F C 0.681 176.481 175.800 -0.000 0.000 1.114 40 F CA -1.218 56.778 58.000 -0.006 0.000 0.987 40 F CB 1.853 40.843 39.000 -0.016 0.000 1.130 40 F HN 0.350 nan 8.300 nan 0.000 0.458 41 S N 1.179 116.995 115.700 0.193 0.000 2.532 41 S HA 0.906 5.375 4.470 -0.002 0.000 0.299 41 S C -0.105 174.539 174.600 0.073 0.000 1.105 41 S CA -0.811 57.452 58.200 0.105 0.000 1.018 41 S CB 1.844 65.086 63.200 0.071 0.000 1.021 41 S HN 1.058 nan 8.310 nan 0.000 0.483 42 G N 1.430 110.264 108.800 0.057 0.000 2.523 42 G HA2 0.565 4.524 3.960 -0.002 0.000 0.291 42 G HA3 0.565 4.524 3.960 -0.002 0.000 0.291 42 G C -2.402 172.518 174.900 0.033 0.000 1.450 42 G CA -0.437 44.683 45.100 0.034 0.000 0.790 42 G HN 0.469 nan 8.290 nan 0.000 0.496 43 Q N -0.171 119.644 119.800 0.025 0.000 2.331 43 Q HA 0.745 5.084 4.340 -0.002 0.000 0.272 43 Q C -1.409 174.606 176.000 0.026 0.000 1.062 43 Q CA -0.686 55.133 55.803 0.026 0.000 0.806 43 Q CB 2.093 30.843 28.738 0.021 0.000 1.312 43 Q HN 1.139 nan 8.270 nan 0.000 0.431 44 S N 1.078 116.797 115.700 0.032 0.000 2.580 44 S HA 0.450 4.919 4.470 -0.002 0.000 0.281 44 S C -0.750 173.871 174.600 0.035 0.000 1.129 44 S CA 0.181 58.401 58.200 0.034 0.000 0.862 44 S CB 0.946 64.173 63.200 0.044 0.000 1.090 44 S HN 0.671 nan 8.310 nan 0.000 0.451 45 T N 0.695 115.266 114.554 0.028 0.000 3.296 45 T HA 0.391 4.740 4.350 -0.002 0.000 0.285 45 T C 0.066 174.780 174.700 0.023 0.000 1.014 45 T CA -0.327 61.787 62.100 0.024 0.000 0.920 45 T CB -0.473 68.405 68.868 0.016 0.000 1.143 45 T HN 0.430 nan 8.240 nan 0.000 0.522 46 N N 1.485 120.204 118.700 0.031 0.000 2.475 46 N HA 0.173 4.912 4.740 -0.002 0.000 0.272 46 N C 0.161 175.695 175.510 0.041 0.000 1.482 46 N CA -0.138 52.928 53.050 0.027 0.000 0.863 46 N CB -0.148 38.352 38.487 0.022 0.000 1.400 46 N HN 0.236 nan 8.380 nan 0.000 0.489 47 N N -0.514 118.222 118.700 0.059 0.000 2.741 47 N HA -0.211 4.528 4.740 -0.002 0.000 0.251 47 N C -0.629 174.990 175.510 0.182 0.000 1.112 47 N CA 0.851 53.959 53.050 0.096 0.000 0.750 47 N CB -1.196 37.297 38.487 0.011 0.000 1.119 47 N HN 0.483 nan 8.380 nan 0.000 0.561 48 A N -0.555 122.345 122.820 0.133 0.000 2.445 48 A HA 0.444 4.763 4.320 -0.002 0.000 0.242 48 A C 0.640 178.302 177.584 0.130 0.000 1.075 48 A CA -0.081 52.029 52.037 0.122 0.000 0.777 48 A CB 0.636 19.670 19.000 0.056 0.000 1.013 48 A HN 0.245 nan 8.150 nan 0.000 0.493 49 V N 3.095 123.047 119.914 0.063 0.000 2.572 49 V HA 0.059 4.179 4.120 -0.002 0.000 0.291 49 V C 1.288 177.281 176.094 -0.169 0.000 1.039 49 V CA 0.988 63.188 62.300 -0.167 0.000 1.055 49 V CB 0.667 32.349 31.823 -0.236 0.000 0.969 49 V HN 0.784 nan 8.190 nan 0.000 0.482 50 I N 1.566 122.001 120.570 -0.225 0.000 4.018 50 I HA 0.698 4.867 4.170 -0.002 0.000 0.337 50 I C 0.670 176.596 176.117 -0.319 0.000 1.327 50 I CA 0.139 61.339 61.300 -0.167 0.000 1.100 50 I CB 0.524 38.492 38.000 -0.053 0.000 1.025 50 I HN 0.645 nan 8.210 nan 0.000 0.396 51 G N 0.285 108.722 108.800 -0.605 0.000 2.429 51 G HA2 0.429 4.388 3.960 -0.002 0.000 0.300 51 G HA3 0.429 4.388 3.960 -0.002 0.000 0.300 51 G C -1.390 172.724 174.900 -1.309 0.000 1.598 51 G CA -0.227 44.135 45.100 -1.230 0.000 0.863 51 G HN 0.021 nan 8.290 nan 0.000 0.614 52 T N -0.126 113.827 114.554 -1.002 0.000 3.193 52 T HA 0.691 5.040 4.350 -0.002 0.000 0.332 52 T C -1.063 173.543 174.700 -0.156 0.000 1.208 52 T CA -0.344 61.479 62.100 -0.460 0.000 1.080 52 T CB 1.676 70.372 68.868 -0.287 0.000 1.180 52 T HN 0.949 nan 8.240 nan 0.000 0.469 53 Q N 2.720 122.565 119.800 0.075 0.000 2.575 53 Q HA 0.693 5.032 4.340 -0.002 0.000 0.290 53 Q C -1.937 174.060 176.000 -0.005 0.000 0.963 53 Q CA -0.816 55.041 55.803 0.091 0.000 0.783 53 Q CB 2.275 31.160 28.738 0.245 0.000 1.467 53 Q HN 0.534 nan 8.270 nan 0.000 0.402 54 V N 3.268 123.136 119.914 -0.077 0.000 2.398 54 V HA 0.534 4.653 4.120 -0.002 0.000 0.286 54 V C -0.298 175.622 176.094 -0.290 0.000 1.026 54 V CA -0.353 61.836 62.300 -0.185 0.000 0.868 54 V CB 1.188 32.943 31.823 -0.114 0.000 0.982 54 V HN 0.622 nan 8.190 nan 0.000 0.443 55 L N 3.483 124.341 121.223 -0.608 0.000 2.257 55 L HA 0.663 5.002 4.340 -0.002 0.000 0.257 55 L C -0.308 176.229 176.870 -0.555 0.000 1.033 55 L CA -0.821 53.659 54.840 -0.600 0.000 0.835 55 L CB 2.124 43.768 42.059 -0.692 0.000 1.398 55 L HN 0.533 nan 8.230 nan 0.000 0.429 56 N N -0.409 118.172 118.700 -0.199 0.000 2.372 56 N HA 0.127 4.866 4.740 -0.002 0.000 0.291 56 N C 0.400 176.041 175.510 0.218 0.000 1.024 56 N CA -0.210 52.845 53.050 0.009 0.000 0.873 56 N CB 2.033 40.514 38.487 -0.009 0.000 1.206 56 N HN 0.650 nan 8.380 nan 0.000 0.486 57 S N 1.570 117.442 115.700 0.287 0.000 2.595 57 S HA 0.153 4.622 4.470 -0.002 0.000 0.235 57 S C 1.114 175.736 174.600 0.038 0.000 0.974 57 S CA 0.297 58.591 58.200 0.156 0.000 0.942 57 S CB -0.907 62.234 63.200 -0.098 0.000 0.766 57 S HN 1.035 nan 8.310 nan 0.000 0.536 58 G N 1.433 110.255 108.800 0.038 0.000 2.855 58 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.352 58 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.352 58 G C 0.641 175.534 174.900 -0.011 0.000 1.415 58 G CA 0.067 45.173 45.100 0.009 0.000 0.871 58 G HN 1.117 nan 8.290 nan 0.000 0.543 59 S N -1.047 114.646 115.700 -0.011 0.000 2.419 59 S HA -0.099 4.370 4.470 -0.002 0.000 0.233 59 S C 2.447 177.034 174.600 -0.022 0.000 1.016 59 S CA 2.355 60.546 58.200 -0.015 0.000 0.974 59 S CB -0.367 62.826 63.200 -0.011 0.000 0.786 59 S HN 2.242 nan 8.310 nan 0.000 0.492 60 S N 0.014 115.698 115.700 -0.027 0.000 2.492 60 S HA 0.486 4.955 4.470 -0.002 0.000 0.218 60 S C 1.747 176.316 174.600 -0.051 0.000 1.016 60 S CA 0.595 58.776 58.200 -0.032 0.000 0.916 60 S CB -0.361 62.822 63.200 -0.029 0.000 0.791 60 S HN 1.436 nan 8.310 nan 0.000 0.513 61 G N 1.618 110.378 108.800 -0.067 0.000 2.176 61 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.253 61 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.253 61 G C 0.005 174.821 174.900 -0.141 0.000 0.979 61 G CA 0.334 45.362 45.100 -0.120 0.000 0.641 61 G HN 0.765 nan 8.290 nan 0.000 0.530 62 K N 0.774 121.121 120.400 -0.087 0.000 2.412 62 K HA 0.464 4.783 4.320 -0.002 0.000 0.284 62 K C -0.333 176.219 176.600 -0.081 0.000 1.046 62 K CA -0.145 56.096 56.287 -0.076 0.000 0.999 62 K CB 0.520 32.990 32.500 -0.050 0.000 0.941 62 K HN 0.086 nan 8.250 nan 0.000 0.474 63 V N 5.107 124.967 119.914 -0.091 0.000 2.531 63 V HA 0.251 4.370 4.120 -0.002 0.000 0.301 63 V C -0.700 175.396 176.094 0.004 0.000 1.034 63 V CA -0.777 61.482 62.300 -0.068 0.000 0.865 63 V CB 1.519 33.192 31.823 -0.251 0.000 0.995 63 V HN 0.845 nan 8.190 nan 0.000 0.424 64 Q N 3.464 123.272 119.800 0.014 0.000 2.337 64 Q HA 0.730 5.069 4.340 -0.002 0.000 0.270 64 Q C -1.954 174.071 176.000 0.042 0.000 1.043 64 Q CA -0.509 55.291 55.803 -0.005 0.000 0.794 64 Q CB 2.471 31.184 28.738 -0.041 0.000 1.281 64 Q HN 0.559 nan 8.270 nan 0.000 0.446 65 V N 3.969 123.920 119.914 0.062 0.000 2.435 65 V HA 0.424 4.543 4.120 -0.002 0.000 0.290 65 V C -0.560 175.565 176.094 0.053 0.000 1.030 65 V CA -0.479 61.877 62.300 0.093 0.000 0.881 65 V CB 1.594 33.529 31.823 0.186 0.000 0.983 65 V HN 0.820 nan 8.190 nan 0.000 0.445 66 Q N 3.049 122.875 119.800 0.043 0.000 2.347 66 Q HA 0.731 5.070 4.340 -0.002 0.000 0.271 66 Q C -1.621 174.405 176.000 0.044 0.000 1.064 66 Q CA -0.689 55.134 55.803 0.034 0.000 0.800 66 Q CB 3.112 31.858 28.738 0.013 0.000 1.304 66 Q HN 0.548 nan 8.270 nan 0.000 0.438 67 V N 1.496 121.441 119.914 0.052 0.000 2.656 67 V HA 0.692 4.811 4.120 -0.002 0.000 0.307 67 V C -0.547 175.571 176.094 0.040 0.000 1.051 67 V CA -0.554 61.780 62.300 0.056 0.000 0.893 67 V CB 1.870 33.739 31.823 0.077 0.000 0.999 67 V HN 0.916 nan 8.190 nan 0.000 0.426 68 S N 2.875 118.596 115.700 0.035 0.000 2.564 68 S HA 0.848 5.317 4.470 -0.002 0.000 0.274 68 S C -1.297 173.317 174.600 0.024 0.000 1.124 68 S CA -0.772 57.443 58.200 0.024 0.000 0.869 68 S CB 2.155 65.366 63.200 0.018 0.000 1.105 68 S HN 0.463 nan 8.310 nan 0.000 0.472 69 V N 3.001 122.925 119.914 0.017 0.000 2.398 69 V HA 0.496 4.615 4.120 -0.002 0.000 0.282 69 V C -0.498 175.603 176.094 0.011 0.000 1.014 69 V CA -0.778 61.531 62.300 0.015 0.000 0.838 69 V CB 0.414 32.243 31.823 0.010 0.000 1.018 69 V HN 1.042 nan 8.190 nan 0.000 0.432 70 N N 4.268 122.975 118.700 0.012 0.000 2.746 70 N HA -0.209 4.530 4.740 -0.002 0.000 0.250 70 N C 1.203 176.718 175.510 0.007 0.000 1.055 70 N CA 1.353 54.408 53.050 0.009 0.000 0.699 70 N CB -0.976 37.515 38.487 0.007 0.000 0.919 70 N HN 1.418 nan 8.380 nan 0.000 0.548 71 G N -1.787 107.018 108.800 0.008 0.000 2.458 71 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.237 71 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.237 71 G C 0.366 175.270 174.900 0.007 0.000 1.113 71 G CA 1.357 46.461 45.100 0.007 0.000 0.655 71 G HN 1.080 nan 8.290 nan 0.000 0.513 72 R N 1.413 121.917 120.500 0.006 0.000 2.370 72 R HA 0.607 4.946 4.340 -0.002 0.000 0.309 72 R C -2.235 174.070 176.300 0.009 0.000 1.059 72 R CA -0.362 55.741 56.100 0.006 0.000 0.981 72 R CB -0.649 29.652 30.300 0.002 0.000 0.972 72 R HN 0.419 nan 8.270 nan 0.000 0.437 73 P HA 0.165 nan 4.420 nan 0.000 0.276 73 P C -0.690 176.621 177.300 0.018 0.000 1.243 73 P CA -0.073 63.036 63.100 0.016 0.000 0.768 73 P CB 1.378 33.087 31.700 0.015 0.000 0.856 74 S N 2.009 117.724 115.700 0.024 0.000 2.565 74 S HA 0.132 4.601 4.470 -0.002 0.000 0.274 74 S C 0.060 174.693 174.600 0.054 0.000 1.309 74 S CA -0.286 57.927 58.200 0.023 0.000 1.043 74 S CB 0.187 63.401 63.200 0.024 0.000 0.939 74 S HN 0.465 nan 8.310 nan 0.000 0.504 75 D N 1.606 122.046 120.400 0.067 0.000 2.389 75 D HA 0.285 4.924 4.640 -0.002 0.000 0.247 75 D C -0.652 175.800 176.300 0.254 0.000 1.128 75 D CA 0.047 54.136 54.000 0.149 0.000 0.884 75 D CB 0.360 41.277 40.800 0.196 0.000 1.194 75 D HN 0.289 nan 8.370 nan 0.000 0.441 76 L N 3.120 124.457 121.223 0.191 0.000 2.334 76 L HA 0.669 5.008 4.340 -0.002 0.000 0.272 76 L C -0.426 176.502 176.870 0.097 0.000 1.020 76 L CA -1.261 53.683 54.840 0.174 0.000 0.812 76 L CB 1.827 43.944 42.059 0.096 0.000 1.264 76 L HN 0.192 nan 8.230 nan 0.000 0.439 77 V N 1.412 121.367 119.914 0.068 0.000 2.841 77 V HA 0.848 4.967 4.120 -0.002 0.000 0.310 77 V C -0.653 175.473 176.094 0.052 0.000 1.090 77 V CA 0.076 62.350 62.300 -0.044 0.000 0.930 77 V CB 2.259 33.934 31.823 -0.247 0.000 1.014 77 V HN 1.018 nan 8.190 nan 0.000 0.425 78 S N 4.156 119.892 115.700 0.060 0.000 2.636 78 S HA 1.020 5.489 4.470 -0.002 0.000 0.268 78 S C -0.738 173.971 174.600 0.181 0.000 1.159 78 S CA -0.212 58.094 58.200 0.177 0.000 0.815 78 S CB 1.562 64.912 63.200 0.251 0.000 1.130 78 S HN 2.454 nan 8.310 nan 0.000 0.471 79 A N 0.212 123.216 122.820 0.307 0.000 2.569 79 A HA 0.722 5.041 4.320 -0.002 0.000 0.292 79 A C -1.814 175.924 177.584 0.258 0.000 1.032 79 A CA -0.609 51.577 52.037 0.249 0.000 0.669 79 A CB 1.173 20.241 19.000 0.113 0.000 1.290 79 A HN 0.973 nan 8.150 nan 0.000 0.422 80 Q N 0.601 120.522 119.800 0.202 0.000 2.337 80 Q HA 0.718 5.057 4.340 -0.002 0.000 0.266 80 Q C -1.721 174.314 176.000 0.058 0.000 1.023 80 Q CA -0.659 55.206 55.803 0.103 0.000 0.829 80 Q CB 2.054 30.896 28.738 0.173 0.000 1.306 80 Q HN 0.774 nan 8.270 nan 0.000 0.449 81 V N 4.908 124.839 119.914 0.028 0.000 2.656 81 V HA 0.547 4.666 4.120 -0.002 0.000 0.307 81 V C -0.556 175.550 176.094 0.020 0.000 1.051 81 V CA -0.676 61.644 62.300 0.033 0.000 0.893 81 V CB 1.958 33.797 31.823 0.027 0.000 0.999 81 V HN 0.723 nan 8.190 nan 0.000 0.426 82 I N 5.126 125.695 120.570 -0.002 0.000 2.418 82 I HA 0.477 4.646 4.170 -0.002 0.000 0.287 82 I C -0.792 175.321 176.117 -0.006 0.000 1.008 82 I CA -0.421 60.852 61.300 -0.046 0.000 1.104 82 I CB 1.780 39.746 38.000 -0.058 0.000 1.264 82 I HN 0.324 nan 8.210 nan 0.000 0.438 83 L N 4.869 126.095 121.223 0.005 0.000 2.322 83 L HA 0.350 4.689 4.340 -0.002 0.000 0.279 83 L C 1.130 177.995 176.870 -0.009 0.000 1.036 83 L CA -0.490 54.362 54.840 0.020 0.000 0.807 83 L CB 1.581 43.687 42.059 0.078 0.000 1.226 83 L HN 0.723 nan 8.230 nan 0.000 0.433 84 T N 2.169 116.720 114.554 -0.004 0.000 3.799 84 T HA -0.272 4.077 4.350 -0.002 0.000 0.358 84 T C 0.923 175.614 174.700 -0.014 0.000 0.759 84 T CA 1.233 63.328 62.100 -0.008 0.000 1.869 84 T CB -1.264 67.600 68.868 -0.006 0.000 1.837 84 T HN 0.913 nan 8.240 nan 0.000 0.762 85 N N -0.275 118.416 118.700 -0.017 0.000 2.693 85 N HA -0.191 4.548 4.740 -0.002 0.000 0.249 85 N C 0.368 175.862 175.510 -0.025 0.000 1.119 85 N CA 2.047 55.088 53.050 -0.016 0.000 0.717 85 N CB -0.543 37.941 38.487 -0.004 0.000 1.071 85 N HN 0.820 nan 8.380 nan 0.000 0.555 86 E N -1.374 118.794 120.200 -0.053 0.000 2.629 86 E HA 0.073 4.422 4.350 -0.002 0.000 0.196 86 E C -0.699 175.808 176.600 -0.156 0.000 0.977 86 E CA -0.197 56.161 56.400 -0.069 0.000 1.663 86 E CB -0.251 29.425 29.700 -0.040 0.000 2.258 86 E HN 0.230 nan 8.360 nan 0.000 1.079 87 L N 3.300 124.413 121.223 -0.183 0.000 2.260 87 L HA 0.432 4.771 4.340 -0.002 0.000 0.289 87 L C -1.090 175.483 176.870 -0.495 0.000 1.057 87 L CA -0.125 54.521 54.840 -0.323 0.000 0.811 87 L CB 0.656 42.589 42.059 -0.209 0.000 1.184 87 L HN -0.078 nan 8.230 nan 0.000 0.429 88 N N 4.722 122.879 118.700 -0.905 0.000 2.405 88 N HA 0.628 5.367 4.740 -0.002 0.000 0.299 88 N C -1.571 173.206 175.510 -1.221 0.000 1.075 88 N CA -0.036 52.312 53.050 -1.170 0.000 0.884 88 N CB 1.171 38.347 38.487 -2.186 0.000 1.194 88 N HN 0.343 nan 8.380 nan 0.000 0.491 89 F N 0.546 120.147 119.950 -0.582 0.000 2.536 89 F HA 0.606 5.132 4.527 -0.002 0.000 0.322 89 F C -0.325 175.287 175.800 -0.313 0.000 1.144 89 F CA -1.018 56.779 58.000 -0.338 0.000 0.924 89 F CB 1.651 40.533 39.000 -0.196 0.000 1.181 89 F HN 0.428 nan 8.300 nan 0.000 0.438 90 A N 5.672 128.406 122.820 -0.144 0.000 2.267 90 A HA 0.828 5.147 4.320 -0.002 0.000 0.315 90 A C -1.061 176.337 177.584 -0.309 0.000 1.297 90 A CA -0.500 51.186 52.037 -0.585 0.000 0.865 90 A CB 0.315 18.634 19.000 -1.134 0.000 1.165 90 A HN 0.766 nan 8.150 nan 0.000 0.513 91 L N 2.811 123.977 121.223 -0.096 0.000 2.317 91 L HA 0.732 5.071 4.340 -0.002 0.000 0.281 91 L C -0.725 176.295 176.870 0.250 0.000 1.024 91 L CA -0.954 53.947 54.840 0.100 0.000 0.810 91 L CB 1.849 43.955 42.059 0.078 0.000 1.240 91 L HN 0.367 nan 8.230 nan 0.000 0.427 92 V N 1.217 121.278 119.914 0.245 0.000 2.638 92 V HA 0.747 4.866 4.120 -0.002 0.000 0.306 92 V C 0.171 176.391 176.094 0.210 0.000 1.052 92 V CA -0.494 61.963 62.300 0.262 0.000 0.885 92 V CB 1.927 33.929 31.823 0.299 0.000 0.999 92 V HN 0.888 nan 8.190 nan 0.000 0.424 93 G N 2.158 111.076 108.800 0.197 0.000 2.482 93 G HA2 0.767 4.726 3.960 -0.002 0.000 0.317 93 G HA3 0.767 4.726 3.960 -0.002 0.000 0.317 93 G C -0.656 174.418 174.900 0.290 0.000 1.241 93 G CA -0.424 44.811 45.100 0.225 0.000 0.967 93 G HN 0.978 nan 8.290 nan 0.000 0.482 94 S N -0.208 115.655 115.700 0.271 0.000 2.540 94 S HA 0.649 5.118 4.470 -0.002 0.000 0.275 94 S C -1.282 173.321 174.600 0.005 0.000 1.123 94 S CA -0.896 57.427 58.200 0.206 0.000 0.907 94 S CB 2.530 65.808 63.200 0.130 0.000 1.081 94 S HN 0.593 nan 8.310 nan 0.000 0.476 95 E N 1.315 121.393 120.200 -0.204 0.000 2.145 95 E HA 0.376 4.725 4.350 -0.002 0.000 0.262 95 E C -0.316 176.158 176.600 -0.210 0.000 0.883 95 E CA -0.597 55.523 56.400 -0.467 0.000 0.748 95 E CB 1.068 30.044 29.700 -1.207 0.000 1.140 95 E HN 0.718 nan 8.360 nan 0.000 0.417 96 D N 2.331 122.653 120.400 -0.130 0.000 2.340 96 D HA 0.163 4.802 4.640 -0.002 0.000 0.220 96 D C 0.813 177.072 176.300 -0.068 0.000 1.039 96 D CA 0.318 54.277 54.000 -0.068 0.000 0.866 96 D CB 0.513 41.294 40.800 -0.033 0.000 0.913 96 D HN 0.380 nan 8.370 nan 0.000 0.523 97 G N -0.445 108.295 108.800 -0.100 0.000 3.340 97 G HA2 0.395 4.354 3.960 -0.002 0.000 0.176 97 G HA3 0.395 4.354 3.960 -0.002 0.000 0.176 97 G C 0.466 175.318 174.900 -0.079 0.000 1.103 97 G CA 0.092 45.149 45.100 -0.073 0.000 0.779 97 G HN 0.175 nan 8.290 nan 0.000 0.673 98 T N -2.030 112.487 114.554 -0.060 0.000 3.058 98 T HA 0.131 4.480 4.350 -0.002 0.000 0.278 98 T C 1.099 175.777 174.700 -0.037 0.000 0.974 98 T CA 1.083 63.157 62.100 -0.043 0.000 0.893 98 T CB 0.453 69.309 68.868 -0.020 0.000 1.138 98 T HN 0.406 nan 8.240 nan 0.000 0.529 99 D N 1.863 122.233 120.400 -0.049 0.000 2.347 99 D HA -0.067 4.572 4.640 -0.002 0.000 0.215 99 D C 0.265 176.550 176.300 -0.026 0.000 0.976 99 D CA 0.054 54.036 54.000 -0.029 0.000 0.884 99 D CB -0.775 40.009 40.800 -0.026 0.000 0.915 99 D HN 0.278 nan 8.370 nan 0.000 0.526 100 N N 1.659 120.309 118.700 -0.084 0.000 2.725 100 N HA -0.167 4.572 4.740 -0.002 0.000 0.251 100 N C -0.303 175.240 175.510 0.056 0.000 1.031 100 N CA 1.220 54.225 53.050 -0.075 0.000 0.720 100 N CB -1.305 37.259 38.487 0.128 0.000 0.930 100 N HN 0.602 nan 8.380 nan 0.000 0.543 101 D N -1.759 118.628 120.400 -0.022 0.000 2.350 101 D HA -0.046 4.593 4.640 -0.002 0.000 0.213 101 D C 0.517 176.904 176.300 0.145 0.000 1.031 101 D CA -0.115 53.926 54.000 0.069 0.000 0.861 101 D CB -0.336 40.480 40.800 0.026 0.000 0.926 101 D HN 0.451 nan 8.370 nan 0.000 0.520 102 Y N 0.771 121.086 120.300 0.025 0.000 3.617 102 Y HA -0.298 4.251 4.550 -0.002 0.000 0.215 102 Y C 0.688 176.613 175.900 0.042 0.000 1.178 102 Y CA 0.858 58.979 58.100 0.034 0.000 1.517 102 Y CB -2.273 36.207 38.460 0.033 0.000 1.457 102 Y HN 0.379 nan 8.280 nan 0.000 0.615 103 N N -2.377 116.377 118.700 0.089 0.000 2.159 103 N HA 0.034 4.773 4.740 -0.002 0.000 0.217 103 N C 0.761 176.313 175.510 0.070 0.000 1.223 103 N CA 0.598 53.700 53.050 0.087 0.000 0.896 103 N CB 0.099 38.622 38.487 0.060 0.000 1.064 103 N HN 0.203 nan 8.380 nan 0.000 0.518 104 D N 1.309 121.731 120.400 0.036 0.000 2.149 104 D HA -0.096 4.543 4.640 -0.002 0.000 0.194 104 D C 0.122 176.464 176.300 0.069 0.000 1.001 104 D CA 1.640 55.659 54.000 0.031 0.000 0.849 104 D CB 0.055 40.850 40.800 -0.007 0.000 0.939 104 D HN 0.518 nan 8.370 nan 0.000 0.449 105 A N 0.391 123.268 122.820 0.095 0.000 2.446 105 A HA 0.497 4.816 4.320 -0.002 0.000 0.282 105 A C -0.904 176.782 177.584 0.170 0.000 1.102 105 A CA -0.593 51.523 52.037 0.130 0.000 0.737 105 A CB 1.707 20.775 19.000 0.115 0.000 1.212 105 A HN -0.080 nan 8.150 nan 0.000 0.434 106 V N 2.964 123.012 119.914 0.223 0.000 2.417 106 V HA 0.554 4.673 4.120 -0.002 0.000 0.291 106 V C -0.304 175.987 176.094 0.328 0.000 1.024 106 V CA -0.497 61.961 62.300 0.262 0.000 0.861 106 V CB 1.537 33.510 31.823 0.251 0.000 0.985 106 V HN 0.652 nan 8.190 nan 0.000 0.436 107 V N 5.540 125.621 119.914 0.278 0.000 2.487 107 V HA 0.545 4.664 4.120 -0.002 0.000 0.298 107 V C -0.368 175.887 176.094 0.268 0.000 1.028 107 V CA -0.612 61.849 62.300 0.268 0.000 0.860 107 V CB 2.079 34.051 31.823 0.248 0.000 0.991 107 V HN 0.590 nan 8.190 nan 0.000 0.427 108 V N 6.183 126.265 119.914 0.280 0.000 2.448 108 V HA 0.543 4.662 4.120 -0.002 0.000 0.295 108 V C -0.302 175.937 176.094 0.243 0.000 1.025 108 V CA -0.403 62.056 62.300 0.266 0.000 0.859 108 V CB 1.862 33.889 31.823 0.340 0.000 0.988 108 V HN 0.688 nan 8.190 nan 0.000 0.431 109 I N 6.243 126.934 120.570 0.202 0.000 2.378 109 I HA 0.518 4.687 4.170 -0.002 0.000 0.291 109 I C -0.541 175.716 176.117 0.233 0.000 0.992 109 I CA -0.403 61.048 61.300 0.253 0.000 1.154 109 I CB 1.814 39.916 38.000 0.170 0.000 1.315 109 I HN 0.775 nan 8.210 nan 0.000 0.448 110 N N 6.395 125.255 118.700 0.266 0.000 2.229 110 N HA 0.573 5.312 4.740 -0.002 0.000 0.298 110 N C -1.683 173.982 175.510 0.259 0.000 1.114 110 N CA -0.666 52.412 53.050 0.046 0.000 0.776 110 N CB 2.581 41.001 38.487 -0.112 0.000 1.501 110 N HN 0.743 nan 8.380 nan 0.000 0.474 111 W N -0.443 120.756 121.300 -0.168 0.000 3.161 111 W HA 0.605 5.264 4.660 -0.001 0.000 0.314 111 W C -3.173 173.262 176.519 -0.140 0.000 1.245 111 W CA -1.367 55.929 57.345 -0.082 0.000 1.191 111 W CB 0.330 29.793 29.460 0.005 0.000 1.392 111 W HN 0.346 nan 8.180 nan 0.000 0.568 112 P HA 0.298 nan 4.420 nan 0.000 0.274 112 P C -0.632 176.735 177.300 0.112 0.000 1.256 112 P CA 0.038 63.267 63.100 0.216 0.000 0.795 112 P CB 1.796 33.580 31.700 0.141 0.000 1.038 113 L N -0.656 120.636 121.223 0.114 0.000 2.347 113 L HA 0.651 4.990 4.340 -0.002 0.000 0.268 113 L C 1.132 178.027 176.870 0.041 0.000 1.019 113 L CA -0.463 54.416 54.840 0.065 0.000 0.806 113 L CB 0.634 42.730 42.059 0.062 0.000 1.339 113 L HN 0.747 nan 8.230 nan 0.000 0.463 114 G N 0.000 108.815 108.800 0.026 0.000 5.446 114 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 114 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 114 G CA 0.000 45.111 45.100 0.018 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925