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 1uzv_1_B 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 0.000 177.570 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 T N 2.719 117.253 114.554 -0.033 0.000 2.940 2 T HA 0.423 4.772 4.350 -0.001 0.000 0.309 2 T C -0.171 174.487 174.700 -0.070 0.000 1.056 2 T CA 0.382 62.453 62.100 -0.049 0.000 1.137 2 T CB 0.124 68.956 68.868 -0.060 0.000 0.976 2 T HN 0.516 nan 8.240 nan 0.000 0.547 3 Q N 0.546 120.299 119.800 -0.079 0.000 2.423 3 Q HA 0.530 4.869 4.340 -0.001 0.000 0.278 3 Q C 0.845 176.749 176.000 -0.160 0.000 1.097 3 Q CA -0.487 55.256 55.803 -0.100 0.000 0.809 3 Q CB 2.063 30.784 28.738 -0.028 0.000 1.391 3 Q HN 0.996 nan 8.270 nan 0.000 0.428 4 G N 0.155 108.790 108.800 -0.276 0.000 2.143 4 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.248 4 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.248 4 G C -0.268 174.288 174.900 -0.574 0.000 0.991 4 G CA 0.282 45.192 45.100 -0.317 0.000 0.689 4 G HN 0.323 nan 8.290 nan 0.000 0.522 5 V N 0.448 119.886 119.914 -0.793 0.000 2.448 5 V HA 0.836 4.955 4.120 -0.001 0.000 0.295 5 V C -0.388 175.214 176.094 -0.820 0.000 1.025 5 V CA -0.707 61.241 62.300 -0.588 0.000 0.859 5 V CB 1.343 33.000 31.823 -0.278 0.000 0.988 5 V HN 0.250 nan 8.190 nan 0.000 0.431 6 F N 1.055 120.987 119.950 -0.031 0.000 2.578 6 F HA 0.583 5.109 4.527 -0.001 0.000 0.311 6 F C 0.346 176.083 175.800 -0.104 0.000 1.094 6 F CA -0.757 57.220 58.000 -0.039 0.000 0.923 6 F CB 2.246 41.226 39.000 -0.032 0.000 1.230 6 F HN 0.252 nan 8.300 nan 0.000 0.450 7 T N 4.234 118.847 114.554 0.097 0.000 2.770 7 T HA 0.578 4.928 4.350 -0.001 0.000 0.297 7 T C -0.349 174.289 174.700 -0.103 0.000 0.997 7 T CA -0.389 61.699 62.100 -0.020 0.000 0.949 7 T CB 0.382 69.251 68.868 0.001 0.000 0.941 7 T HN 0.153 nan 8.240 nan 0.000 0.457 8 L N 5.460 126.502 121.223 -0.303 0.000 2.416 8 L HA 0.506 4.846 4.340 -0.001 0.000 0.262 8 L C -1.779 174.906 176.870 -0.309 0.000 1.093 8 L CA -2.234 52.263 54.840 -0.571 0.000 0.801 8 L CB 0.002 41.463 42.059 -0.997 0.000 1.191 8 L HN 0.369 nan 8.230 nan 0.000 0.459 9 P HA 0.091 nan 4.420 nan 0.000 0.267 9 P C -0.951 176.268 177.300 -0.135 0.000 1.200 9 P CA -0.401 62.628 63.100 -0.120 0.000 0.772 9 P CB 0.405 32.084 31.700 -0.036 0.000 0.855 10 A N 3.044 125.822 122.820 -0.071 0.000 2.466 10 A HA 0.097 4.416 4.320 -0.001 0.000 0.238 10 A C 0.883 178.446 177.584 -0.034 0.000 1.074 10 A CA -0.107 51.899 52.037 -0.052 0.000 0.774 10 A CB -0.730 18.253 19.000 -0.028 0.000 1.015 10 A HN 0.720 nan 8.150 nan 0.000 0.498 11 N N -0.307 118.382 118.700 -0.019 0.000 2.740 11 N HA -0.130 4.609 4.740 -0.001 0.000 0.248 11 N C -0.523 174.990 175.510 0.005 0.000 1.062 11 N CA 1.659 54.708 53.050 -0.002 0.000 0.704 11 N CB -1.502 36.985 38.487 -0.001 0.000 0.968 11 N HN 0.704 nan 8.380 nan 0.000 0.547 12 T N 0.658 115.215 114.554 0.006 0.000 2.824 12 T HA 0.356 4.705 4.350 -0.001 0.000 0.282 12 T C 0.607 175.357 174.700 0.084 0.000 0.993 12 T CA -0.691 61.422 62.100 0.021 0.000 0.967 12 T CB 1.942 70.783 68.868 -0.045 0.000 0.960 12 T HN 0.033 nan 8.240 nan 0.000 0.441 13 R N 2.126 122.672 120.500 0.076 0.000 2.543 13 R HA 0.534 4.873 4.340 -0.001 0.000 0.277 13 R C -0.551 175.860 176.300 0.185 0.000 1.074 13 R CA -0.158 55.979 56.100 0.062 0.000 1.076 13 R CB 0.335 30.644 30.300 0.015 0.000 0.993 13 R HN 0.648 nan 8.270 nan 0.000 0.459 14 F N -2.016 117.938 119.950 0.006 0.000 2.626 14 F HA 0.648 5.174 4.527 -0.001 0.000 0.311 14 F C -0.296 175.541 175.800 0.062 0.000 1.088 14 F CA -1.353 56.681 58.000 0.057 0.000 0.949 14 F CB 1.079 40.081 39.000 0.003 0.000 1.322 14 F HN 0.491 nan 8.300 nan 0.000 0.461 15 G N 0.733 109.671 108.800 0.231 0.000 2.389 15 G HA2 0.570 4.530 3.960 -0.001 0.000 0.317 15 G HA3 0.570 4.530 3.960 -0.001 0.000 0.317 15 G C -1.854 173.201 174.900 0.257 0.000 1.137 15 G CA -1.010 44.160 45.100 0.117 0.000 0.870 15 G HN 1.047 nan 8.290 nan 0.000 0.496 16 V N 1.181 121.198 119.914 0.172 0.000 2.686 16 V HA 0.818 4.937 4.120 -0.001 0.000 0.306 16 V C -0.651 175.523 176.094 0.134 0.000 1.065 16 V CA -0.371 62.082 62.300 0.256 0.000 0.894 16 V CB 2.275 34.324 31.823 0.376 0.000 1.004 16 V HN 0.870 nan 8.190 nan 0.000 0.424 17 T N 5.735 120.331 114.554 0.070 0.000 2.921 17 T HA 0.825 5.174 4.350 -0.001 0.000 0.297 17 T C -0.620 173.949 174.700 -0.218 0.000 1.013 17 T CA -0.073 61.911 62.100 -0.194 0.000 0.990 17 T CB 1.632 70.383 68.868 -0.195 0.000 1.023 17 T HN 1.169 nan 8.240 nan 0.000 0.447 18 A N 2.684 125.232 122.820 -0.453 0.000 2.365 18 A HA 0.927 5.247 4.320 -0.001 0.000 0.318 18 A C -1.393 175.903 177.584 -0.480 0.000 1.091 18 A CA -0.679 51.212 52.037 -0.243 0.000 0.763 18 A CB 0.764 19.775 19.000 0.019 0.000 1.248 18 A HN 0.676 nan 8.150 nan 0.000 0.442 19 F N 0.647 120.606 119.950 0.015 0.000 2.546 19 F HA 0.733 5.260 4.527 -0.000 0.000 0.320 19 F C 0.552 176.368 175.800 0.026 0.000 1.076 19 F CA -0.496 57.509 58.000 0.009 0.000 0.928 19 F CB 2.432 41.441 39.000 0.015 0.000 1.189 19 F HN 0.716 nan 8.300 nan 0.000 0.465 20 A N 1.871 124.808 122.820 0.195 0.000 2.350 20 A HA 0.748 5.067 4.320 -0.001 0.000 0.324 20 A C -0.845 176.799 177.584 0.100 0.000 1.118 20 A CA -0.669 51.441 52.037 0.122 0.000 0.783 20 A CB 0.895 19.942 19.000 0.078 0.000 1.236 20 A HN 0.795 nan 8.150 nan 0.000 0.457 21 N N 1.135 119.877 118.700 0.071 0.000 2.716 21 N HA 0.335 5.075 4.740 -0.001 0.000 0.245 21 N C -1.344 174.182 175.510 0.028 0.000 1.495 21 N CA 0.019 53.096 53.050 0.046 0.000 0.759 21 N CB 1.443 39.953 38.487 0.038 0.000 1.261 21 N HN 0.621 nan 8.380 nan 0.000 0.515 22 S N -0.614 115.100 115.700 0.024 0.000 2.578 22 S HA 0.203 4.672 4.470 -0.001 0.000 0.272 22 S C 0.847 175.455 174.600 0.013 0.000 1.145 22 S CA -0.299 57.909 58.200 0.012 0.000 0.835 22 S CB 0.851 64.056 63.200 0.009 0.000 1.104 22 S HN 0.266 nan 8.310 nan 0.000 0.458 23 S N 1.650 117.354 115.700 0.007 0.000 2.447 23 S HA 0.195 4.664 4.470 -0.001 0.000 0.233 23 S C 1.045 175.650 174.600 0.009 0.000 1.006 23 S CA 0.602 58.806 58.200 0.007 0.000 0.957 23 S CB -0.785 62.417 63.200 0.004 0.000 0.773 23 S HN 1.164 nan 8.310 nan 0.000 0.507 24 G N 0.930 109.735 108.800 0.008 0.000 2.420 24 G HA2 0.464 4.423 3.960 -0.001 0.000 0.284 24 G HA3 0.464 4.423 3.960 -0.001 0.000 0.284 24 G C -0.570 174.340 174.900 0.016 0.000 1.177 24 G CA -0.555 44.551 45.100 0.009 0.000 0.841 24 G HN 0.215 nan 8.290 nan 0.000 0.527 25 T N 3.007 117.571 114.554 0.018 0.000 2.799 25 T HA 0.147 4.497 4.350 -0.001 0.000 0.296 25 T C 0.268 174.986 174.700 0.030 0.000 0.947 25 T CA 0.051 62.166 62.100 0.024 0.000 1.141 25 T CB 0.674 69.556 68.868 0.022 0.000 0.891 25 T HN 0.389 nan 8.240 nan 0.000 0.533 26 Q N 2.559 122.383 119.800 0.041 0.000 2.259 26 Q HA 0.355 4.695 4.340 -0.001 0.000 0.249 26 Q C -0.172 175.865 176.000 0.060 0.000 0.914 26 Q CA -0.122 55.712 55.803 0.052 0.000 0.904 26 Q CB 1.349 30.127 28.738 0.067 0.000 1.213 26 Q HN 0.537 nan 8.270 nan 0.000 0.428 27 T N 1.648 116.235 114.554 0.055 0.000 2.815 27 T HA 0.448 4.798 4.350 -0.001 0.000 0.289 27 T C -0.346 174.389 174.700 0.060 0.000 1.000 27 T CA -0.472 61.660 62.100 0.054 0.000 0.958 27 T CB 1.079 69.964 68.868 0.029 0.000 0.944 27 T HN 0.217 nan 8.240 nan 0.000 0.442 28 V N 4.463 124.425 119.914 0.079 0.000 2.384 28 V HA 0.504 4.623 4.120 -0.001 0.000 0.287 28 V C -0.056 176.016 176.094 -0.037 0.000 1.020 28 V CA -0.964 61.386 62.300 0.083 0.000 0.850 28 V CB 1.553 33.505 31.823 0.216 0.000 0.987 28 V HN 0.737 nan 8.190 nan 0.000 0.436 29 N N 3.890 122.572 118.700 -0.031 0.000 2.400 29 N HA 0.522 5.261 4.740 -0.001 0.000 0.288 29 N C -1.178 174.307 175.510 -0.042 0.000 1.024 29 N CA -0.287 52.718 53.050 -0.075 0.000 0.894 29 N CB 2.068 40.532 38.487 -0.038 0.000 1.173 29 N HN 0.364 nan 8.380 nan 0.000 0.487 30 V N 4.135 124.002 119.914 -0.079 0.000 2.378 30 V HA 0.449 4.568 4.120 -0.001 0.000 0.288 30 V C -0.364 175.742 176.094 0.019 0.000 1.016 30 V CA -0.763 61.547 62.300 0.017 0.000 0.840 30 V CB 1.084 32.937 31.823 0.050 0.000 0.994 30 V HN 0.462 nan 8.190 nan 0.000 0.431 31 L N 5.672 126.922 121.223 0.045 0.000 2.309 31 L HA 0.648 4.987 4.340 -0.001 0.000 0.282 31 L C -0.154 176.753 176.870 0.062 0.000 1.036 31 L CA -0.221 54.638 54.840 0.033 0.000 0.806 31 L CB 1.855 43.922 42.059 0.014 0.000 1.220 31 L HN 0.379 nan 8.230 nan 0.000 0.429 32 V N 3.122 123.070 119.914 0.056 0.000 2.409 32 V HA 0.387 4.507 4.120 -0.001 0.000 0.291 32 V C 0.314 176.424 176.094 0.025 0.000 1.020 32 V CA -0.720 61.617 62.300 0.063 0.000 0.848 32 V CB 1.340 33.228 31.823 0.109 0.000 0.990 32 V HN 0.847 nan 8.190 nan 0.000 0.430 33 N N 4.617 123.323 118.700 0.009 0.000 2.735 33 N HA -0.209 4.531 4.740 -0.001 0.000 0.248 33 N C 0.645 176.153 175.510 -0.003 0.000 1.083 33 N CA 1.093 54.142 53.050 -0.001 0.000 0.703 33 N CB -0.900 37.586 38.487 -0.001 0.000 1.005 33 N HN 0.919 nan 8.380 nan 0.000 0.550 34 N N -1.874 116.824 118.700 -0.003 0.000 2.800 34 N HA -0.204 4.536 4.740 -0.001 0.000 0.250 34 N C -1.193 174.314 175.510 -0.005 0.000 1.078 34 N CA 1.408 54.454 53.050 -0.006 0.000 0.804 34 N CB -0.637 37.844 38.487 -0.009 0.000 1.135 34 N HN 0.610 nan 8.380 nan 0.000 0.565 35 E N 0.255 120.454 120.200 -0.002 0.000 2.248 35 E HA 0.310 4.660 4.350 -0.001 0.000 0.267 35 E C -0.221 176.374 176.600 -0.008 0.000 0.877 35 E CA -0.380 56.016 56.400 -0.007 0.000 0.759 35 E CB 1.404 31.100 29.700 -0.007 0.000 1.182 35 E HN -0.064 nan 8.360 nan 0.000 0.418 36 T N 1.783 116.326 114.554 -0.019 0.000 2.902 36 T HA 0.221 4.571 4.350 -0.001 0.000 0.301 36 T C 0.851 175.528 174.700 -0.038 0.000 1.012 36 T CA 0.390 62.470 62.100 -0.033 0.000 1.151 36 T CB 0.697 69.537 68.868 -0.047 0.000 0.946 36 T HN 0.568 nan 8.240 nan 0.000 0.542 37 A N 2.358 125.152 122.820 -0.044 0.000 2.287 37 A HA 0.738 5.058 4.320 -0.001 0.000 0.214 37 A C 0.844 178.368 177.584 -0.099 0.000 1.228 37 A CA 0.309 52.316 52.037 -0.050 0.000 0.939 37 A CB 0.509 19.500 19.000 -0.015 0.000 0.992 37 A HN 0.969 nan 8.150 nan 0.000 0.502 38 A N -1.364 121.356 122.820 -0.167 0.000 2.574 38 A HA 0.677 4.997 4.320 -0.001 0.000 0.297 38 A C -0.662 176.625 177.584 -0.495 0.000 1.062 38 A CA 0.103 51.944 52.037 -0.326 0.000 0.686 38 A CB 1.024 19.790 19.000 -0.391 0.000 1.285 38 A HN 0.413 nan 8.150 nan 0.000 0.403 39 T N 0.955 115.158 114.554 -0.584 0.000 2.952 39 T HA 0.731 5.081 4.350 -0.001 0.000 0.305 39 T C -1.878 172.529 174.700 -0.487 0.000 1.064 39 T CA -0.242 61.550 62.100 -0.514 0.000 1.008 39 T CB 0.289 69.031 68.868 -0.210 0.000 1.078 39 T HN 0.599 nan 8.240 nan 0.000 0.459 40 F N 1.808 121.759 119.950 0.002 0.000 2.565 40 F HA 0.767 5.294 4.527 -0.001 0.000 0.313 40 F C 0.297 176.097 175.800 -0.000 0.000 1.091 40 F CA -0.950 57.046 58.000 -0.006 0.000 0.915 40 F CB 2.399 41.389 39.000 -0.016 0.000 1.208 40 F HN 0.421 nan 8.300 nan 0.000 0.453 41 S N 0.399 116.207 115.700 0.181 0.000 2.549 41 S HA 0.959 5.428 4.470 -0.001 0.000 0.280 41 S C -0.377 174.269 174.600 0.077 0.000 1.109 41 S CA -0.824 57.438 58.200 0.104 0.000 0.905 41 S CB 2.281 65.519 63.200 0.064 0.000 1.081 41 S HN 1.169 nan 8.310 nan 0.000 0.477 42 G N 1.043 109.878 108.800 0.059 0.000 2.338 42 G HA2 0.444 4.403 3.960 -0.001 0.000 0.295 42 G HA3 0.444 4.403 3.960 -0.001 0.000 0.295 42 G C -2.442 172.480 174.900 0.037 0.000 1.461 42 G CA -0.553 44.571 45.100 0.040 0.000 0.817 42 G HN 0.499 nan 8.290 nan 0.000 0.556 43 Q N 0.160 119.978 119.800 0.029 0.000 2.333 43 Q HA 0.730 5.069 4.340 -0.001 0.000 0.267 43 Q C -1.147 174.869 176.000 0.027 0.000 1.012 43 Q CA -0.603 55.217 55.803 0.027 0.000 0.824 43 Q CB 1.847 30.598 28.738 0.021 0.000 1.290 43 Q HN 0.840 nan 8.270 nan 0.000 0.449 44 S N 1.217 116.937 115.700 0.032 0.000 2.537 44 S HA 0.462 4.932 4.470 -0.001 0.000 0.270 44 S C -0.160 174.460 174.600 0.033 0.000 1.142 44 S CA -0.043 58.177 58.200 0.033 0.000 0.870 44 S CB 1.338 64.564 63.200 0.044 0.000 1.112 44 S HN 0.661 nan 8.310 nan 0.000 0.466 45 T N 0.332 114.902 114.554 0.027 0.000 3.129 45 T HA 0.347 4.697 4.350 -0.001 0.000 0.267 45 T C 0.239 174.954 174.700 0.025 0.000 1.018 45 T CA -0.182 61.932 62.100 0.024 0.000 0.903 45 T CB -0.710 68.168 68.868 0.016 0.000 1.067 45 T HN 0.545 nan 8.240 nan 0.000 0.549 46 N N 1.684 120.404 118.700 0.033 0.000 2.282 46 N HA 0.260 5.000 4.740 -0.001 0.000 0.240 46 N C -0.060 175.481 175.510 0.052 0.000 1.182 46 N CA -0.452 52.617 53.050 0.033 0.000 0.874 46 N CB 0.292 38.796 38.487 0.028 0.000 1.126 46 N HN 0.177 nan 8.380 nan 0.000 0.516 47 N N 0.653 119.398 118.700 0.074 0.000 2.776 47 N HA -0.191 4.549 4.740 -0.001 0.000 0.249 47 N C -0.504 175.130 175.510 0.207 0.000 1.111 47 N CA 0.570 53.700 53.050 0.134 0.000 0.711 47 N CB -1.119 37.406 38.487 0.063 0.000 1.065 47 N HN 0.446 nan 8.380 nan 0.000 0.556 48 A N -0.585 122.310 122.820 0.126 0.000 2.520 48 A HA 0.341 4.661 4.320 -0.001 0.000 0.235 48 A C 0.692 178.308 177.584 0.052 0.000 1.065 48 A CA 0.179 52.264 52.037 0.080 0.000 0.764 48 A CB 0.534 19.553 19.000 0.033 0.000 1.002 48 A HN 0.327 nan 8.150 nan 0.000 0.502 49 V N 4.749 124.629 119.914 -0.056 0.000 2.313 49 V HA 0.030 4.149 4.120 -0.001 0.000 0.252 49 V C 1.418 177.357 176.094 -0.259 0.000 1.112 49 V CA 0.684 62.808 62.300 -0.295 0.000 0.984 49 V CB -0.485 31.140 31.823 -0.329 0.000 1.157 49 V HN 0.799 nan 8.190 nan 0.000 0.493 50 I N 1.571 121.993 120.570 -0.247 0.000 3.001 50 I HA 0.420 4.589 4.170 -0.001 0.000 0.268 50 I C 0.881 176.810 176.117 -0.314 0.000 1.267 50 I CA 0.795 61.994 61.300 -0.168 0.000 1.472 50 I CB -0.039 37.935 38.000 -0.044 0.000 1.089 50 I HN 0.568 nan 8.210 nan 0.000 0.468 51 G N -0.322 108.066 108.800 -0.686 0.000 2.442 51 G HA2 0.448 4.407 3.960 -0.001 0.000 0.296 51 G HA3 0.448 4.407 3.960 -0.001 0.000 0.296 51 G C -1.455 172.699 174.900 -1.244 0.000 1.564 51 G CA -0.189 44.241 45.100 -1.118 0.000 0.828 51 G HN 0.029 nan 8.290 nan 0.000 0.571 52 T N -0.639 113.467 114.554 -0.747 0.000 2.933 52 T HA 0.694 5.043 4.350 -0.001 0.000 0.305 52 T C -1.217 173.418 174.700 -0.108 0.000 1.092 52 T CA -0.362 61.503 62.100 -0.392 0.000 1.008 52 T CB 2.087 70.798 68.868 -0.261 0.000 1.102 52 T HN 0.861 nan 8.240 nan 0.000 0.469 53 Q N 2.189 122.013 119.800 0.039 0.000 2.462 53 Q HA 0.699 5.039 4.340 -0.001 0.000 0.285 53 Q C -1.920 174.057 176.000 -0.037 0.000 1.035 53 Q CA -0.629 55.214 55.803 0.067 0.000 0.799 53 Q CB 2.236 31.088 28.738 0.190 0.000 1.452 53 Q HN 0.530 nan 8.270 nan 0.000 0.404 54 V N 3.972 123.833 119.914 -0.089 0.000 2.398 54 V HA 0.563 4.683 4.120 -0.001 0.000 0.286 54 V C -0.317 175.611 176.094 -0.278 0.000 1.026 54 V CA -0.449 61.743 62.300 -0.179 0.000 0.868 54 V CB 0.990 32.749 31.823 -0.107 0.000 0.982 54 V HN 0.705 nan 8.190 nan 0.000 0.443 55 L N 3.651 124.535 121.223 -0.564 0.000 2.279 55 L HA 0.646 4.985 4.340 -0.001 0.000 0.262 55 L C -0.187 176.371 176.870 -0.520 0.000 1.019 55 L CA -0.757 53.727 54.840 -0.595 0.000 0.823 55 L CB 2.151 43.709 42.059 -0.835 0.000 1.358 55 L HN 0.520 nan 8.230 nan 0.000 0.432 56 N N -0.311 118.264 118.700 -0.208 0.000 2.372 56 N HA 0.121 4.861 4.740 -0.001 0.000 0.291 56 N C 0.553 176.163 175.510 0.168 0.000 1.024 56 N CA -0.092 52.952 53.050 -0.009 0.000 0.873 56 N CB 2.042 40.521 38.487 -0.014 0.000 1.206 56 N HN 0.683 nan 8.380 nan 0.000 0.486 57 S N 1.891 117.746 115.700 0.258 0.000 2.481 57 S HA 0.108 4.578 4.470 -0.001 0.000 0.231 57 S C 1.158 175.789 174.600 0.052 0.000 0.996 57 S CA 0.592 58.895 58.200 0.171 0.000 0.942 57 S CB -0.589 62.582 63.200 -0.048 0.000 0.768 57 S HN 1.000 nan 8.310 nan 0.000 0.520 58 G N 1.297 110.119 108.800 0.036 0.000 2.750 58 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.228 58 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.228 58 G C 0.720 175.617 174.900 -0.004 0.000 1.367 58 G CA 0.520 45.629 45.100 0.014 0.000 0.871 58 G HN 1.224 nan 8.290 nan 0.000 0.560 59 S N -0.942 114.755 115.700 -0.005 0.000 2.419 59 S HA -0.084 4.386 4.470 -0.001 0.000 0.233 59 S C 2.521 177.111 174.600 -0.017 0.000 1.016 59 S CA 2.401 60.595 58.200 -0.010 0.000 0.974 59 S CB -0.428 62.767 63.200 -0.007 0.000 0.786 59 S HN 2.250 nan 8.310 nan 0.000 0.492 60 S N 0.604 116.292 115.700 -0.019 0.000 2.458 60 S HA 0.390 4.859 4.470 -0.001 0.000 0.223 60 S C 1.889 176.463 174.600 -0.044 0.000 1.019 60 S CA 0.740 58.925 58.200 -0.026 0.000 0.937 60 S CB -0.910 62.277 63.200 -0.021 0.000 0.788 60 S HN 1.479 nan 8.310 nan 0.000 0.511 61 G N 1.509 110.273 108.800 -0.061 0.000 2.196 61 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.268 61 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.268 61 G C 0.013 174.836 174.900 -0.128 0.000 0.975 61 G CA 0.693 45.723 45.100 -0.116 0.000 0.648 61 G HN 0.772 nan 8.290 nan 0.000 0.538 62 K N 0.501 120.855 120.400 -0.076 0.000 2.276 62 K HA 0.532 4.852 4.320 -0.001 0.000 0.285 62 K C -0.346 176.218 176.600 -0.059 0.000 1.062 62 K CA -0.457 55.792 56.287 -0.063 0.000 0.918 62 K CB 0.821 33.297 32.500 -0.039 0.000 1.055 62 K HN 0.039 nan 8.250 nan 0.000 0.477 63 V N 4.720 124.595 119.914 -0.066 0.000 2.540 63 V HA 0.303 4.423 4.120 -0.001 0.000 0.302 63 V C -0.689 175.427 176.094 0.037 0.000 1.035 63 V CA -0.814 61.470 62.300 -0.027 0.000 0.873 63 V CB 1.569 33.283 31.823 -0.183 0.000 0.992 63 V HN 0.821 nan 8.190 nan 0.000 0.428 64 Q N 2.928 122.757 119.800 0.048 0.000 2.347 64 Q HA 0.736 5.075 4.340 -0.001 0.000 0.271 64 Q C -1.943 174.104 176.000 0.079 0.000 1.064 64 Q CA -0.517 55.300 55.803 0.024 0.000 0.800 64 Q CB 2.587 31.314 28.738 -0.018 0.000 1.304 64 Q HN 0.569 nan 8.270 nan 0.000 0.438 65 V N 3.690 123.660 119.914 0.095 0.000 2.435 65 V HA 0.410 4.529 4.120 -0.001 0.000 0.290 65 V C -0.615 175.523 176.094 0.073 0.000 1.030 65 V CA -0.506 61.868 62.300 0.123 0.000 0.881 65 V CB 1.629 33.580 31.823 0.213 0.000 0.983 65 V HN 0.806 nan 8.190 nan 0.000 0.445 66 Q N 2.982 122.818 119.800 0.060 0.000 2.375 66 Q HA 0.778 5.118 4.340 -0.001 0.000 0.271 66 Q C -1.547 174.485 176.000 0.054 0.000 1.074 66 Q CA -0.733 55.096 55.803 0.044 0.000 0.808 66 Q CB 3.055 31.806 28.738 0.021 0.000 1.327 66 Q HN 0.548 nan 8.270 nan 0.000 0.441 67 V N 1.118 121.065 119.914 0.054 0.000 2.709 67 V HA 0.636 4.756 4.120 -0.001 0.000 0.308 67 V C -0.697 175.419 176.094 0.037 0.000 1.062 67 V CA -0.554 61.780 62.300 0.057 0.000 0.901 67 V CB 2.128 33.996 31.823 0.074 0.000 1.003 67 V HN 0.761 nan 8.190 nan 0.000 0.425 68 S N 2.190 117.909 115.700 0.031 0.000 2.546 68 S HA 0.704 5.173 4.470 -0.001 0.000 0.274 68 S C -0.963 173.649 174.600 0.020 0.000 1.121 68 S CA -0.569 57.643 58.200 0.020 0.000 0.887 68 S CB 2.235 65.444 63.200 0.015 0.000 1.094 68 S HN 0.459 nan 8.310 nan 0.000 0.474 69 V N 4.045 123.966 119.914 0.012 0.000 2.334 69 V HA 0.406 4.525 4.120 -0.001 0.000 0.281 69 V C -0.018 176.081 176.094 0.008 0.000 1.016 69 V CA -0.865 61.441 62.300 0.011 0.000 0.832 69 V CB 0.905 32.731 31.823 0.006 0.000 0.999 69 V HN 1.009 nan 8.190 nan 0.000 0.439 70 N N 4.507 123.213 118.700 0.010 0.000 2.707 70 N HA -0.245 4.495 4.740 -0.001 0.000 0.253 70 N C 1.248 176.761 175.510 0.005 0.000 0.998 70 N CA 1.265 54.319 53.050 0.007 0.000 0.751 70 N CB -0.789 37.702 38.487 0.006 0.000 0.920 70 N HN 1.460 nan 8.380 nan 0.000 0.539 71 G N -0.584 108.220 108.800 0.006 0.000 2.205 71 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.261 71 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.261 71 G C 0.113 175.015 174.900 0.004 0.000 0.980 71 G CA 0.596 45.699 45.100 0.004 0.000 0.632 71 G HN 0.682 nan 8.290 nan 0.000 0.533 72 R N 1.509 122.012 120.500 0.004 0.000 2.202 72 R HA 0.527 4.866 4.340 -0.001 0.000 0.334 72 R C -2.440 173.863 176.300 0.005 0.000 1.036 72 R CA -1.877 54.225 56.100 0.003 0.000 0.878 72 R CB 0.907 31.208 30.300 0.001 0.000 1.067 72 R HN 0.074 nan 8.270 nan 0.000 0.457 73 P HA 0.041 nan 4.420 nan 0.000 0.268 73 P C -0.908 176.398 177.300 0.009 0.000 1.204 73 P CA 0.078 63.185 63.100 0.011 0.000 0.768 73 P CB 1.252 32.959 31.700 0.012 0.000 0.842 74 S N 1.405 117.112 115.700 0.013 0.000 2.601 74 S HA 0.171 4.640 4.470 -0.001 0.000 0.271 74 S C -0.041 174.575 174.600 0.026 0.000 1.305 74 S CA -0.329 57.873 58.200 0.003 0.000 1.022 74 S CB 0.261 63.461 63.200 0.000 0.000 0.940 74 S HN 0.461 nan 8.310 nan 0.000 0.525 75 D N 1.089 121.503 120.400 0.024 0.000 2.350 75 D HA 0.366 5.005 4.640 -0.001 0.000 0.249 75 D C -0.745 175.679 176.300 0.206 0.000 1.119 75 D CA -0.041 54.024 54.000 0.109 0.000 0.886 75 D CB 0.389 41.278 40.800 0.148 0.000 1.195 75 D HN 0.272 nan 8.370 nan 0.000 0.437 76 L N 3.060 124.402 121.223 0.199 0.000 2.330 76 L HA 0.698 5.038 4.340 -0.001 0.000 0.271 76 L C -0.567 176.406 176.870 0.171 0.000 1.013 76 L CA -1.252 53.708 54.840 0.200 0.000 0.816 76 L CB 1.875 44.000 42.059 0.109 0.000 1.287 76 L HN 0.184 nan 8.230 nan 0.000 0.435 77 V N 1.255 121.258 119.914 0.148 0.000 2.841 77 V HA 0.807 4.926 4.120 -0.001 0.000 0.310 77 V C -0.757 175.390 176.094 0.087 0.000 1.090 77 V CA -0.002 62.316 62.300 0.030 0.000 0.930 77 V CB 2.363 34.098 31.823 -0.146 0.000 1.014 77 V HN 0.987 nan 8.190 nan 0.000 0.425 78 S N 4.331 120.079 115.700 0.081 0.000 2.625 78 S HA 1.029 5.498 4.470 -0.001 0.000 0.271 78 S C -0.706 173.999 174.600 0.174 0.000 1.161 78 S CA -0.163 58.146 58.200 0.182 0.000 0.820 78 S CB 1.847 65.178 63.200 0.220 0.000 1.137 78 S HN 2.285 nan 8.310 nan 0.000 0.470 79 A N 0.376 123.356 122.820 0.265 0.000 2.566 79 A HA 0.794 5.114 4.320 -0.001 0.000 0.290 79 A C -1.767 175.964 177.584 0.244 0.000 1.071 79 A CA -0.689 51.480 52.037 0.220 0.000 0.658 79 A CB 1.402 20.466 19.000 0.106 0.000 1.285 79 A HN 0.988 nan 8.150 nan 0.000 0.427 80 Q N 0.126 120.037 119.800 0.184 0.000 2.365 80 Q HA 0.705 5.044 4.340 -0.001 0.000 0.269 80 Q C -1.341 174.694 176.000 0.057 0.000 1.061 80 Q CA -0.782 55.081 55.803 0.101 0.000 0.816 80 Q CB 2.143 30.969 28.738 0.147 0.000 1.325 80 Q HN 1.500 nan 8.270 nan 0.000 0.446 81 V N 0.834 120.768 119.914 0.033 0.000 2.876 81 V HA 0.715 4.834 4.120 -0.001 0.000 0.312 81 V C -0.772 175.334 176.094 0.019 0.000 1.085 81 V CA -0.852 61.464 62.300 0.026 0.000 0.945 81 V CB 1.875 33.703 31.823 0.008 0.000 1.017 81 V HN 0.779 nan 8.190 nan 0.000 0.428 82 I N 3.837 124.405 120.570 -0.002 0.000 2.447 82 I HA 0.508 4.678 4.170 -0.001 0.000 0.287 82 I C -0.768 175.347 176.117 -0.004 0.000 1.023 82 I CA -0.485 60.791 61.300 -0.039 0.000 1.083 82 I CB 1.938 39.900 38.000 -0.064 0.000 1.245 82 I HN 0.450 nan 8.210 nan 0.000 0.434 83 L N 4.784 126.015 121.223 0.014 0.000 2.325 83 L HA 0.362 4.702 4.340 -0.001 0.000 0.278 83 L C 1.093 177.959 176.870 -0.007 0.000 1.023 83 L CA -0.521 54.331 54.840 0.021 0.000 0.811 83 L CB 1.640 43.744 42.059 0.076 0.000 1.249 83 L HN 0.738 nan 8.230 nan 0.000 0.431 84 T N 2.215 116.766 114.554 -0.005 0.000 3.799 84 T HA -0.270 4.080 4.350 -0.001 0.000 0.358 84 T C 0.944 175.634 174.700 -0.017 0.000 0.759 84 T CA 1.266 63.360 62.100 -0.009 0.000 1.869 84 T CB -1.199 67.665 68.868 -0.006 0.000 1.837 84 T HN 0.896 nan 8.240 nan 0.000 0.762 85 N N -0.583 118.104 118.700 -0.020 0.000 2.708 85 N HA -0.207 4.533 4.740 -0.001 0.000 0.251 85 N C 0.291 175.781 175.510 -0.033 0.000 1.123 85 N CA 2.358 55.396 53.050 -0.021 0.000 0.739 85 N CB -0.743 37.739 38.487 -0.009 0.000 1.113 85 N HN 0.949 nan 8.380 nan 0.000 0.561 86 E N -1.464 118.700 120.200 -0.060 0.000 2.701 86 E HA 0.246 4.595 4.350 -0.001 0.000 0.201 86 E C -0.717 175.783 176.600 -0.166 0.000 0.961 86 E CA -0.083 56.269 56.400 -0.080 0.000 1.659 86 E CB -0.027 29.642 29.700 -0.051 0.000 1.970 86 E HN 0.205 nan 8.360 nan 0.000 1.021 87 L N 2.439 123.551 121.223 -0.184 0.000 2.265 87 L HA 0.589 4.928 4.340 -0.001 0.000 0.289 87 L C -1.497 175.099 176.870 -0.456 0.000 1.033 87 L CA -0.306 54.350 54.840 -0.307 0.000 0.814 87 L CB 1.090 43.048 42.059 -0.169 0.000 1.203 87 L HN 0.041 nan 8.230 nan 0.000 0.423 88 N N 4.664 122.857 118.700 -0.845 0.000 2.399 88 N HA 0.631 5.370 4.740 -0.001 0.000 0.295 88 N C -1.607 173.245 175.510 -1.096 0.000 1.048 88 N CA -0.050 52.362 53.050 -1.065 0.000 0.886 88 N CB 1.221 38.421 38.487 -2.145 0.000 1.185 88 N HN 0.333 nan 8.380 nan 0.000 0.487 89 F N 0.741 120.397 119.950 -0.489 0.000 2.518 89 F HA 0.663 5.190 4.527 -0.000 0.000 0.323 89 F C -0.030 175.615 175.800 -0.258 0.000 1.129 89 F CA -1.074 56.758 58.000 -0.279 0.000 0.920 89 F CB 1.690 40.596 39.000 -0.157 0.000 1.160 89 F HN 0.371 nan 8.300 nan 0.000 0.440 90 A N 5.118 127.883 122.820 -0.092 0.000 2.288 90 A HA 0.885 5.204 4.320 -0.001 0.000 0.320 90 A C -1.127 176.341 177.584 -0.193 0.000 1.217 90 A CA -0.557 51.223 52.037 -0.429 0.000 0.840 90 A CB 0.622 18.902 19.000 -1.200 0.000 1.179 90 A HN 0.800 nan 8.150 nan 0.000 0.504 91 L N 2.759 123.972 121.223 -0.017 0.000 2.365 91 L HA 0.733 5.072 4.340 -0.001 0.000 0.273 91 L C -0.912 176.114 176.870 0.259 0.000 1.000 91 L CA -0.943 53.975 54.840 0.131 0.000 0.819 91 L CB 2.072 44.187 42.059 0.094 0.000 1.284 91 L HN 0.406 nan 8.230 nan 0.000 0.418 92 V N 1.126 121.189 119.914 0.249 0.000 2.686 92 V HA 0.771 4.890 4.120 -0.001 0.000 0.306 92 V C 0.198 176.417 176.094 0.208 0.000 1.065 92 V CA -0.496 61.960 62.300 0.259 0.000 0.894 92 V CB 1.867 33.869 31.823 0.298 0.000 1.004 92 V HN 0.879 nan 8.190 nan 0.000 0.424 93 G N 2.060 110.981 108.800 0.201 0.000 2.511 93 G HA2 0.840 4.800 3.960 -0.001 0.000 0.318 93 G HA3 0.840 4.800 3.960 -0.001 0.000 0.318 93 G C -0.627 174.435 174.900 0.270 0.000 1.210 93 G CA -0.295 44.939 45.100 0.224 0.000 0.969 93 G HN 1.097 nan 8.290 nan 0.000 0.484 94 S N -0.870 114.963 115.700 0.221 0.000 2.550 94 S HA 0.657 5.127 4.470 -0.001 0.000 0.270 94 S C -1.524 172.992 174.600 -0.140 0.000 1.145 94 S CA -0.866 57.402 58.200 0.114 0.000 0.852 94 S CB 2.524 65.777 63.200 0.088 0.000 1.119 94 S HN 0.689 nan 8.310 nan 0.000 0.465 95 E N 0.811 120.794 120.200 -0.363 0.000 2.218 95 E HA 0.463 4.813 4.350 -0.001 0.000 0.263 95 E C -0.633 175.818 176.600 -0.248 0.000 0.879 95 E CA -0.554 55.524 56.400 -0.537 0.000 0.762 95 E CB 1.472 30.428 29.700 -1.240 0.000 1.166 95 E HN 0.704 nan 8.360 nan 0.000 0.415 96 D N 2.437 122.741 120.400 -0.160 0.000 2.369 96 D HA 0.241 4.880 4.640 -0.001 0.000 0.211 96 D C 0.674 176.931 176.300 -0.072 0.000 1.077 96 D CA 0.219 54.168 54.000 -0.084 0.000 0.842 96 D CB 0.523 41.295 40.800 -0.047 0.000 0.947 96 D HN 0.393 nan 8.370 nan 0.000 0.509 97 G N -0.551 108.193 108.800 -0.094 0.000 3.137 97 G HA2 0.389 4.348 3.960 -0.001 0.000 0.196 97 G HA3 0.389 4.348 3.960 -0.001 0.000 0.196 97 G C 0.382 175.244 174.900 -0.062 0.000 1.135 97 G CA 0.077 45.140 45.100 -0.062 0.000 0.803 97 G HN 0.117 nan 8.290 nan 0.000 0.619 98 T N -2.130 112.399 114.554 -0.041 0.000 3.003 98 T HA 0.127 4.477 4.350 -0.001 0.000 0.261 98 T C 1.168 175.861 174.700 -0.011 0.000 1.003 98 T CA 1.214 63.302 62.100 -0.021 0.000 0.917 98 T CB 0.372 69.235 68.868 -0.008 0.000 1.084 98 T HN 0.403 nan 8.240 nan 0.000 0.522 99 D N 1.448 121.836 120.400 -0.020 0.000 2.347 99 D HA -0.019 4.620 4.640 -0.001 0.000 0.213 99 D C 0.347 176.660 176.300 0.022 0.000 0.985 99 D CA 0.002 54.002 54.000 -0.000 0.000 0.879 99 D CB -0.788 40.010 40.800 -0.003 0.000 0.919 99 D HN 0.226 nan 8.370 nan 0.000 0.526 100 N N 1.508 120.209 118.700 0.002 0.000 2.727 100 N HA -0.163 4.577 4.740 -0.001 0.000 0.249 100 N C 0.056 175.677 175.510 0.185 0.000 1.048 100 N CA 1.166 54.283 53.050 0.111 0.000 0.714 100 N CB -1.420 37.202 38.487 0.225 0.000 0.959 100 N HN 0.623 nan 8.380 nan 0.000 0.544 101 D N -1.477 118.963 120.400 0.067 0.000 2.277 101 D HA -0.123 4.516 4.640 -0.001 0.000 0.208 101 D C 0.697 177.100 176.300 0.172 0.000 0.962 101 D CA 0.375 54.434 54.000 0.098 0.000 0.865 101 D CB -0.371 40.453 40.800 0.040 0.000 0.939 101 D HN 0.506 nan 8.370 nan 0.000 0.510 102 Y N 0.283 120.594 120.300 0.019 0.000 4.079 102 Y HA -0.285 4.265 4.550 -0.001 0.000 0.223 102 Y C 0.697 176.616 175.900 0.032 0.000 1.155 102 Y CA 0.815 58.931 58.100 0.027 0.000 1.805 102 Y CB -2.446 36.030 38.460 0.026 0.000 1.571 102 Y HN 0.374 nan 8.280 nan 0.000 0.654 103 N N -1.919 116.825 118.700 0.073 0.000 2.187 103 N HA 0.051 4.790 4.740 -0.001 0.000 0.212 103 N C 0.725 176.266 175.510 0.053 0.000 1.152 103 N CA 0.629 53.719 53.050 0.066 0.000 0.872 103 N CB 0.170 38.681 38.487 0.041 0.000 1.025 103 N HN 0.230 nan 8.380 nan 0.000 0.514 104 D N 1.016 121.429 120.400 0.021 0.000 2.117 104 D HA 0.008 4.647 4.640 -0.001 0.000 0.197 104 D C 0.206 176.540 176.300 0.057 0.000 0.987 104 D CA 1.155 55.165 54.000 0.018 0.000 0.829 104 D CB 0.141 40.925 40.800 -0.026 0.000 0.961 104 D HN 0.482 nan 8.370 nan 0.000 0.460 105 A N 0.361 123.229 122.820 0.079 0.000 2.374 105 A HA 0.559 4.878 4.320 -0.001 0.000 0.305 105 A C -0.813 176.868 177.584 0.162 0.000 1.053 105 A CA -0.547 51.566 52.037 0.127 0.000 0.726 105 A CB 2.029 21.103 19.000 0.123 0.000 1.229 105 A HN -0.083 nan 8.150 nan 0.000 0.431 106 V N 2.583 122.631 119.914 0.223 0.000 2.495 106 V HA 0.590 4.709 4.120 -0.001 0.000 0.298 106 V C -0.493 175.810 176.094 0.349 0.000 1.031 106 V CA -0.488 61.964 62.300 0.254 0.000 0.871 106 V CB 1.657 33.597 31.823 0.194 0.000 0.988 106 V HN 0.693 nan 8.190 nan 0.000 0.432 107 V N 5.090 125.181 119.914 0.296 0.000 2.588 107 V HA 0.582 4.701 4.120 -0.001 0.000 0.304 107 V C -0.503 175.761 176.094 0.283 0.000 1.042 107 V CA -0.636 61.840 62.300 0.294 0.000 0.877 107 V CB 2.145 34.130 31.823 0.270 0.000 0.996 107 V HN 0.586 nan 8.190 nan 0.000 0.425 108 V N 5.934 126.024 119.914 0.294 0.000 2.487 108 V HA 0.552 4.672 4.120 -0.001 0.000 0.298 108 V C -0.378 175.857 176.094 0.235 0.000 1.028 108 V CA -0.409 62.049 62.300 0.264 0.000 0.860 108 V CB 1.889 33.907 31.823 0.325 0.000 0.991 108 V HN 0.701 nan 8.190 nan 0.000 0.427 109 I N 6.126 126.811 120.570 0.191 0.000 2.404 109 I HA 0.511 4.680 4.170 -0.001 0.000 0.293 109 I C -0.485 175.755 176.117 0.205 0.000 0.992 109 I CA -0.358 61.077 61.300 0.226 0.000 1.149 109 I CB 1.760 39.839 38.000 0.131 0.000 1.315 109 I HN 0.776 nan 8.210 nan 0.000 0.446 110 N N 6.610 125.451 118.700 0.235 0.000 2.225 110 N HA 0.534 5.273 4.740 -0.001 0.000 0.298 110 N C -1.691 173.965 175.510 0.242 0.000 1.076 110 N CA -0.696 52.362 53.050 0.013 0.000 0.792 110 N CB 2.337 40.729 38.487 -0.157 0.000 1.498 110 N HN 0.741 nan 8.380 nan 0.000 0.474 111 W N 0.002 121.199 121.300 -0.173 0.000 3.066 111 W HA 0.666 5.326 4.660 -0.000 0.000 0.330 111 W C -3.093 173.344 176.519 -0.136 0.000 1.253 111 W CA -1.605 55.688 57.345 -0.086 0.000 1.187 111 W CB 0.420 29.875 29.460 -0.009 0.000 1.434 111 W HN 0.292 nan 8.180 nan 0.000 0.572 112 P HA 0.283 nan 4.420 nan 0.000 0.274 112 P C -0.567 176.789 177.300 0.093 0.000 1.256 112 P CA -0.025 63.191 63.100 0.192 0.000 0.795 112 P CB 1.601 33.378 31.700 0.128 0.000 1.038 113 L N -0.510 120.776 121.223 0.105 0.000 2.376 113 L HA 0.726 5.065 4.340 -0.001 0.000 0.267 113 L C 1.110 178.003 176.870 0.037 0.000 1.035 113 L CA -0.394 54.480 54.840 0.058 0.000 0.800 113 L CB 0.577 42.671 42.059 0.059 0.000 1.290 113 L HN 0.764 nan 8.230 nan 0.000 0.462 114 G N 0.000 108.814 108.800 0.023 0.000 5.446 114 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 114 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 114 G CA 0.000 45.110 45.100 0.017 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925