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 2vud_1_C 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 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 2 T N 2.837 117.368 114.554 -0.039 0.000 2.888 2 T HA 0.458 4.805 4.350 -0.004 0.000 0.301 2 T C -0.171 174.479 174.700 -0.083 0.000 1.001 2 T CA 0.240 62.305 62.100 -0.057 0.000 1.147 2 T CB 0.241 69.068 68.868 -0.068 0.000 0.931 2 T HN 0.510 nan 8.240 nan 0.000 0.541 3 Q N 0.759 120.507 119.800 -0.087 0.000 2.413 3 Q HA 0.549 4.886 4.340 -0.004 0.000 0.276 3 Q C 0.947 176.844 176.000 -0.171 0.000 1.099 3 Q CA -0.516 55.219 55.803 -0.112 0.000 0.814 3 Q CB 2.072 30.789 28.738 -0.035 0.000 1.379 3 Q HN 0.981 nan 8.270 nan 0.000 0.436 4 G N 0.092 108.717 108.800 -0.291 0.000 2.159 4 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.256 4 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.256 4 G C -0.216 174.323 174.900 -0.601 0.000 0.977 4 G CA 0.251 45.166 45.100 -0.308 0.000 0.652 4 G HN 0.336 nan 8.290 nan 0.000 0.531 5 V N 0.623 120.048 119.914 -0.816 0.000 2.417 5 V HA 0.823 4.940 4.120 -0.004 0.000 0.291 5 V C -0.391 175.210 176.094 -0.822 0.000 1.024 5 V CA -0.682 61.256 62.300 -0.603 0.000 0.861 5 V CB 1.279 32.931 31.823 -0.285 0.000 0.985 5 V HN 0.254 nan 8.190 nan 0.000 0.436 6 F N 0.982 120.910 119.950 -0.037 0.000 2.569 6 F HA 0.505 5.030 4.527 -0.004 0.000 0.312 6 F C 0.436 176.173 175.800 -0.104 0.000 1.109 6 F CA -0.749 57.226 58.000 -0.042 0.000 0.919 6 F CB 2.099 41.082 39.000 -0.027 0.000 1.211 6 F HN 0.244 nan 8.300 nan 0.000 0.446 7 T N 4.554 119.170 114.554 0.103 0.000 2.794 7 T HA 0.492 4.840 4.350 -0.004 0.000 0.304 7 T C -0.160 174.491 174.700 -0.081 0.000 0.973 7 T CA -0.283 61.813 62.100 -0.006 0.000 0.972 7 T CB -0.077 68.797 68.868 0.011 0.000 0.952 7 T HN 0.178 nan 8.240 nan 0.000 0.509 8 L N 5.191 126.247 121.223 -0.278 0.000 2.416 8 L HA 0.465 4.802 4.340 -0.004 0.000 0.262 8 L C -1.957 174.708 176.870 -0.342 0.000 1.093 8 L CA -2.279 52.218 54.840 -0.572 0.000 0.801 8 L CB -0.021 41.446 42.059 -0.986 0.000 1.191 8 L HN 0.328 nan 8.230 nan 0.000 0.459 9 P HA 0.090 nan 4.420 nan 0.000 0.265 9 P C -0.988 176.221 177.300 -0.153 0.000 1.193 9 P CA -0.192 62.817 63.100 -0.152 0.000 0.765 9 P CB 0.418 32.065 31.700 -0.088 0.000 0.823 10 A N 3.700 126.471 122.820 -0.081 0.000 2.498 10 A HA 0.102 4.419 4.320 -0.004 0.000 0.239 10 A C 0.903 178.462 177.584 -0.041 0.000 1.068 10 A CA -0.069 51.932 52.037 -0.059 0.000 0.766 10 A CB -0.612 18.367 19.000 -0.034 0.000 1.003 10 A HN 0.761 nan 8.150 nan 0.000 0.497 11 N N -0.229 118.454 118.700 -0.028 0.000 2.741 11 N HA -0.138 4.600 4.740 -0.004 0.000 0.250 11 N C -0.364 175.145 175.510 -0.001 0.000 1.115 11 N CA 1.678 54.723 53.050 -0.008 0.000 0.724 11 N CB -1.784 36.700 38.487 -0.006 0.000 1.090 11 N HN 0.720 nan 8.380 nan 0.000 0.558 12 T N 0.791 115.341 114.554 -0.007 0.000 2.823 12 T HA 0.391 4.739 4.350 -0.004 0.000 0.279 12 T C 0.696 175.440 174.700 0.072 0.000 0.998 12 T CA -0.675 61.431 62.100 0.009 0.000 0.994 12 T CB 1.998 70.842 68.868 -0.041 0.000 0.960 12 T HN 0.034 nan 8.240 nan 0.000 0.448 13 R N 1.854 122.396 120.500 0.070 0.000 2.543 13 R HA 0.509 4.847 4.340 -0.004 0.000 0.277 13 R C -0.505 175.901 176.300 0.177 0.000 1.074 13 R CA -0.186 55.950 56.100 0.059 0.000 1.076 13 R CB 0.259 30.564 30.300 0.008 0.000 0.993 13 R HN 0.655 nan 8.270 nan 0.000 0.459 14 F N -1.673 118.282 119.950 0.009 0.000 2.613 14 F HA 0.666 5.190 4.527 -0.006 0.000 0.310 14 F C -0.220 175.625 175.800 0.074 0.000 1.085 14 F CA -1.443 56.599 58.000 0.070 0.000 0.945 14 F CB 1.167 40.184 39.000 0.029 0.000 1.298 14 F HN 0.466 nan 8.300 nan 0.000 0.455 15 G N 1.131 110.062 108.800 0.219 0.000 2.332 15 G HA2 0.546 4.503 3.960 -0.004 0.000 0.310 15 G HA3 0.546 4.503 3.960 -0.004 0.000 0.310 15 G C -1.831 173.220 174.900 0.252 0.000 1.123 15 G CA -0.931 44.237 45.100 0.113 0.000 0.873 15 G HN 0.944 nan 8.290 nan 0.000 0.460 16 V N 2.226 122.253 119.914 0.189 0.000 2.540 16 V HA 0.838 4.956 4.120 -0.004 0.000 0.302 16 V C -0.492 175.711 176.094 0.181 0.000 1.035 16 V CA -0.296 62.178 62.300 0.290 0.000 0.873 16 V CB 2.136 34.204 31.823 0.409 0.000 0.992 16 V HN 0.810 nan 8.190 nan 0.000 0.428 17 T N 5.877 120.493 114.554 0.104 0.000 2.916 17 T HA 0.797 5.145 4.350 -0.004 0.000 0.298 17 T C -0.644 173.918 174.700 -0.231 0.000 1.031 17 T CA -0.111 61.879 62.100 -0.182 0.000 0.993 17 T CB 1.624 70.378 68.868 -0.190 0.000 1.045 17 T HN 1.117 nan 8.240 nan 0.000 0.454 18 A N 2.711 125.245 122.820 -0.477 0.000 2.355 18 A HA 0.923 5.240 4.320 -0.004 0.000 0.317 18 A C -1.340 175.907 177.584 -0.562 0.000 1.094 18 A CA -0.663 51.201 52.037 -0.288 0.000 0.764 18 A CB 0.691 19.703 19.000 0.019 0.000 1.230 18 A HN 0.683 nan 8.150 nan 0.000 0.448 19 F N 0.722 120.685 119.950 0.022 0.000 2.546 19 F HA 0.722 5.247 4.527 -0.003 0.000 0.320 19 F C 0.559 176.375 175.800 0.027 0.000 1.076 19 F CA -0.500 57.507 58.000 0.011 0.000 0.928 19 F CB 2.450 41.459 39.000 0.015 0.000 1.189 19 F HN 0.700 nan 8.300 nan 0.000 0.465 20 A N 1.888 124.825 122.820 0.195 0.000 2.355 20 A HA 0.712 5.030 4.320 -0.004 0.000 0.317 20 A C -0.774 176.869 177.584 0.099 0.000 1.094 20 A CA -0.648 51.462 52.037 0.121 0.000 0.764 20 A CB 0.783 19.827 19.000 0.074 0.000 1.230 20 A HN 0.789 nan 8.150 nan 0.000 0.448 21 N N 1.196 119.940 118.700 0.074 0.000 2.711 21 N HA 0.303 5.040 4.740 -0.004 0.000 0.263 21 N C -1.274 174.255 175.510 0.031 0.000 1.667 21 N CA 0.060 53.139 53.050 0.049 0.000 0.785 21 N CB 1.397 39.911 38.487 0.044 0.000 1.231 21 N HN 0.597 nan 8.380 nan 0.000 0.503 22 S N -0.699 115.018 115.700 0.027 0.000 2.567 22 S HA 0.237 4.705 4.470 -0.004 0.000 0.270 22 S C 0.794 175.402 174.600 0.014 0.000 1.152 22 S CA -0.358 57.851 58.200 0.015 0.000 0.835 22 S CB 0.939 64.146 63.200 0.011 0.000 1.115 22 S HN 0.232 nan 8.310 nan 0.000 0.459 23 S N 1.633 117.337 115.700 0.008 0.000 2.489 23 S HA 0.241 4.708 4.470 -0.004 0.000 0.228 23 S C 1.000 175.606 174.600 0.009 0.000 0.995 23 S CA 0.411 58.616 58.200 0.008 0.000 0.934 23 S CB -0.594 62.608 63.200 0.005 0.000 0.771 23 S HN 1.088 nan 8.310 nan 0.000 0.522 24 G N 1.120 109.924 108.800 0.008 0.000 2.420 24 G HA2 0.469 4.426 3.960 -0.004 0.000 0.284 24 G HA3 0.469 4.426 3.960 -0.004 0.000 0.284 24 G C -0.543 174.366 174.900 0.016 0.000 1.177 24 G CA -0.570 44.535 45.100 0.009 0.000 0.841 24 G HN 0.222 nan 8.290 nan 0.000 0.527 25 T N 3.042 117.606 114.554 0.017 0.000 2.834 25 T HA 0.168 4.515 4.350 -0.004 0.000 0.298 25 T C 0.239 174.956 174.700 0.029 0.000 0.966 25 T CA -0.012 62.102 62.100 0.023 0.000 1.141 25 T CB 0.775 69.656 68.868 0.021 0.000 0.905 25 T HN 0.410 nan 8.240 nan 0.000 0.535 26 Q N 2.321 122.144 119.800 0.039 0.000 2.230 26 Q HA 0.430 4.767 4.340 -0.004 0.000 0.248 26 Q C -0.280 175.755 176.000 0.058 0.000 0.915 26 Q CA -0.266 55.567 55.803 0.049 0.000 0.900 26 Q CB 1.551 30.327 28.738 0.064 0.000 1.229 26 Q HN 0.561 nan 8.270 nan 0.000 0.439 27 T N 1.201 115.788 114.554 0.056 0.000 2.890 27 T HA 0.424 4.772 4.350 -0.004 0.000 0.295 27 T C -0.491 174.245 174.700 0.061 0.000 0.993 27 T CA -0.471 61.663 62.100 0.056 0.000 0.979 27 T CB 1.152 70.040 68.868 0.033 0.000 0.967 27 T HN 0.226 nan 8.240 nan 0.000 0.441 28 V N 4.761 124.724 119.914 0.082 0.000 2.384 28 V HA 0.479 4.596 4.120 -0.004 0.000 0.287 28 V C -0.201 175.877 176.094 -0.028 0.000 1.020 28 V CA -0.985 61.360 62.300 0.076 0.000 0.850 28 V CB 1.457 33.392 31.823 0.187 0.000 0.987 28 V HN 0.752 nan 8.190 nan 0.000 0.436 29 N N 3.101 121.786 118.700 -0.025 0.000 2.372 29 N HA 0.570 5.308 4.740 -0.004 0.000 0.291 29 N C -0.990 174.494 175.510 -0.044 0.000 1.024 29 N CA -0.298 52.710 53.050 -0.070 0.000 0.873 29 N CB 2.495 40.959 38.487 -0.038 0.000 1.206 29 N HN 0.390 nan 8.380 nan 0.000 0.486 30 V N 3.271 123.133 119.914 -0.087 0.000 2.378 30 V HA 0.434 4.551 4.120 -0.004 0.000 0.288 30 V C -0.268 175.830 176.094 0.008 0.000 1.016 30 V CA -0.726 61.571 62.300 -0.006 0.000 0.840 30 V CB 1.289 33.114 31.823 0.003 0.000 0.994 30 V HN 0.408 nan 8.190 nan 0.000 0.431 31 L N 5.691 126.937 121.223 0.038 0.000 2.307 31 L HA 0.651 4.989 4.340 -0.004 0.000 0.284 31 L C -0.289 176.610 176.870 0.049 0.000 1.023 31 L CA -0.264 54.592 54.840 0.027 0.000 0.810 31 L CB 1.959 44.024 42.059 0.009 0.000 1.231 31 L HN 0.389 nan 8.230 nan 0.000 0.423 32 V N 3.256 123.199 119.914 0.047 0.000 2.409 32 V HA 0.358 4.476 4.120 -0.004 0.000 0.291 32 V C 0.336 176.443 176.094 0.021 0.000 1.020 32 V CA -0.747 61.587 62.300 0.056 0.000 0.848 32 V CB 1.367 33.251 31.823 0.102 0.000 0.990 32 V HN 0.857 nan 8.190 nan 0.000 0.430 33 N N 4.963 123.666 118.700 0.005 0.000 2.716 33 N HA -0.231 4.507 4.740 -0.004 0.000 0.250 33 N C 0.667 176.174 175.510 -0.005 0.000 1.033 33 N CA 1.172 54.219 53.050 -0.005 0.000 0.727 33 N CB -0.915 37.569 38.487 -0.004 0.000 0.950 33 N HN 0.917 nan 8.380 nan 0.000 0.541 34 N N -2.173 116.523 118.700 -0.006 0.000 2.878 34 N HA -0.194 4.544 4.740 -0.004 0.000 0.247 34 N C -1.279 174.227 175.510 -0.006 0.000 1.021 34 N CA 1.443 54.488 53.050 -0.008 0.000 0.873 34 N CB -0.715 37.765 38.487 -0.011 0.000 1.128 34 N HN 0.644 nan 8.380 nan 0.000 0.571 35 E N 0.447 120.645 120.200 -0.003 0.000 2.222 35 E HA 0.307 4.654 4.350 -0.004 0.000 0.267 35 E C -0.205 176.390 176.600 -0.008 0.000 0.884 35 E CA -0.389 56.008 56.400 -0.006 0.000 0.764 35 E CB 1.196 30.892 29.700 -0.006 0.000 1.169 35 E HN -0.039 nan 8.360 nan 0.000 0.413 36 T N 1.949 116.493 114.554 -0.016 0.000 2.831 36 T HA 0.176 4.523 4.350 -0.004 0.000 0.291 36 T C 0.909 175.588 174.700 -0.035 0.000 0.981 36 T CA 0.398 62.481 62.100 -0.029 0.000 1.174 36 T CB 0.550 69.395 68.868 -0.038 0.000 0.929 36 T HN 0.575 nan 8.240 nan 0.000 0.532 37 A N 2.605 125.400 122.820 -0.041 0.000 2.127 37 A HA 0.740 5.058 4.320 -0.004 0.000 0.204 37 A C 0.972 178.498 177.584 -0.096 0.000 1.243 37 A CA 0.387 52.396 52.037 -0.046 0.000 0.887 37 A CB 0.488 19.483 19.000 -0.008 0.000 0.933 37 A HN 0.988 nan 8.150 nan 0.000 0.479 38 A N -1.286 121.438 122.820 -0.160 0.000 2.594 38 A HA 0.669 4.987 4.320 -0.004 0.000 0.295 38 A C -0.868 176.456 177.584 -0.433 0.000 1.071 38 A CA -0.255 51.594 52.037 -0.315 0.000 0.685 38 A CB 0.920 19.665 19.000 -0.425 0.000 1.285 38 A HN 0.172 nan 8.150 nan 0.000 0.405 39 T N 1.506 115.756 114.554 -0.507 0.000 2.991 39 T HA 0.665 5.013 4.350 -0.004 0.000 0.303 39 T C -1.380 173.120 174.700 -0.333 0.000 1.015 39 T CA -0.085 61.780 62.100 -0.391 0.000 1.007 39 T CB 0.451 69.229 68.868 -0.151 0.000 1.034 39 T HN 0.393 nan 8.240 nan 0.000 0.446 40 F N 1.144 121.096 119.950 0.004 0.000 2.561 40 F HA 0.859 5.388 4.527 0.002 0.000 0.321 40 F C 0.579 176.379 175.800 -0.001 0.000 1.065 40 F CA -1.173 56.823 58.000 -0.007 0.000 0.934 40 F CB 2.210 41.200 39.000 -0.017 0.000 1.215 40 F HN 0.512 nan 8.300 nan 0.000 0.471 41 S N -0.025 115.797 115.700 0.202 0.000 2.537 41 S HA 0.880 5.347 4.470 -0.004 0.000 0.271 41 S C -0.786 173.856 174.600 0.070 0.000 1.148 41 S CA 0.031 58.296 58.200 0.108 0.000 0.868 41 S CB 1.721 64.965 63.200 0.074 0.000 1.115 41 S HN 1.377 nan 8.310 nan 0.000 0.461 42 G N 1.807 110.639 108.800 0.052 0.000 2.328 42 G HA2 0.468 4.426 3.960 -0.004 0.000 0.295 42 G HA3 0.468 4.426 3.960 -0.004 0.000 0.295 42 G C -2.410 172.510 174.900 0.033 0.000 1.413 42 G CA -0.395 44.725 45.100 0.033 0.000 0.817 42 G HN 0.646 nan 8.290 nan 0.000 0.546 43 Q N 0.121 119.937 119.800 0.026 0.000 2.269 43 Q HA 0.666 5.004 4.340 -0.004 0.000 0.263 43 Q C -1.505 174.510 176.000 0.025 0.000 0.983 43 Q CA -0.564 55.254 55.803 0.026 0.000 0.777 43 Q CB 1.716 30.466 28.738 0.020 0.000 1.273 43 Q HN 1.048 nan 8.270 nan 0.000 0.440 44 S N 1.582 117.300 115.700 0.030 0.000 2.537 44 S HA 0.492 4.960 4.470 -0.004 0.000 0.271 44 S C -0.343 174.277 174.600 0.033 0.000 1.148 44 S CA -0.002 58.217 58.200 0.031 0.000 0.868 44 S CB 1.263 64.485 63.200 0.038 0.000 1.115 44 S HN 0.596 nan 8.310 nan 0.000 0.461 45 T N 0.753 115.322 114.554 0.026 0.000 3.248 45 T HA 0.368 4.716 4.350 -0.004 0.000 0.271 45 T C 0.161 174.875 174.700 0.024 0.000 1.005 45 T CA -0.309 61.805 62.100 0.024 0.000 0.902 45 T CB -0.513 68.365 68.868 0.016 0.000 1.102 45 T HN 0.397 nan 8.240 nan 0.000 0.548 46 N N 1.613 120.332 118.700 0.032 0.000 2.475 46 N HA 0.184 4.922 4.740 -0.004 0.000 0.272 46 N C -0.082 175.456 175.510 0.048 0.000 1.482 46 N CA -0.265 52.803 53.050 0.030 0.000 0.863 46 N CB -0.246 38.254 38.487 0.023 0.000 1.400 46 N HN 0.233 nan 8.380 nan 0.000 0.489 47 N N -0.278 118.463 118.700 0.069 0.000 2.754 47 N HA -0.197 4.541 4.740 -0.004 0.000 0.248 47 N C -0.796 174.830 175.510 0.194 0.000 1.093 47 N CA 0.804 53.929 53.050 0.125 0.000 0.699 47 N CB -1.197 37.322 38.487 0.053 0.000 1.016 47 N HN 0.458 nan 8.380 nan 0.000 0.552 48 A N -0.426 122.470 122.820 0.126 0.000 2.477 48 A HA 0.409 4.727 4.320 -0.004 0.000 0.246 48 A C 0.651 178.268 177.584 0.055 0.000 1.078 48 A CA -0.120 51.967 52.037 0.084 0.000 0.770 48 A CB 0.610 19.633 19.000 0.037 0.000 1.011 48 A HN 0.321 nan 8.150 nan 0.000 0.494 49 V N 5.343 125.244 119.914 -0.022 0.000 2.341 49 V HA 0.001 4.118 4.120 -0.004 0.000 0.248 49 V C 1.399 177.348 176.094 -0.242 0.000 1.107 49 V CA 0.723 62.871 62.300 -0.253 0.000 1.069 49 V CB -0.754 30.916 31.823 -0.254 0.000 1.177 49 V HN 0.823 nan 8.190 nan 0.000 0.492 50 I N 1.382 121.808 120.570 -0.241 0.000 3.111 50 I HA 0.447 4.614 4.170 -0.004 0.000 0.272 50 I C 0.901 176.837 176.117 -0.301 0.000 1.268 50 I CA 0.691 61.888 61.300 -0.171 0.000 1.467 50 I CB 0.033 37.998 38.000 -0.059 0.000 1.087 50 I HN 0.566 nan 8.210 nan 0.000 0.467 51 G N -0.026 108.395 108.800 -0.632 0.000 2.658 51 G HA2 0.451 4.409 3.960 -0.004 0.000 0.301 51 G HA3 0.451 4.409 3.960 -0.004 0.000 0.301 51 G C -1.385 172.709 174.900 -1.344 0.000 1.481 51 G CA -0.214 44.166 45.100 -1.200 0.000 0.931 51 G HN 0.031 nan 8.290 nan 0.000 0.573 52 T N 0.019 114.073 114.554 -0.833 0.000 2.952 52 T HA 0.754 5.102 4.350 -0.004 0.000 0.305 52 T C -0.987 173.632 174.700 -0.135 0.000 1.064 52 T CA -0.377 61.456 62.100 -0.445 0.000 1.008 52 T CB 1.956 70.659 68.868 -0.276 0.000 1.078 52 T HN 0.803 nan 8.240 nan 0.000 0.459 53 Q N 2.448 122.272 119.800 0.040 0.000 2.435 53 Q HA 0.654 4.992 4.340 -0.004 0.000 0.282 53 Q C -1.918 174.068 176.000 -0.023 0.000 1.020 53 Q CA -0.821 55.030 55.803 0.081 0.000 0.820 53 Q CB 2.350 31.234 28.738 0.245 0.000 1.436 53 Q HN 0.557 nan 8.270 nan 0.000 0.395 54 V N 3.821 123.685 119.914 -0.084 0.000 2.370 54 V HA 0.522 4.639 4.120 -0.004 0.000 0.283 54 V C -0.390 175.533 176.094 -0.284 0.000 1.023 54 V CA -0.388 61.801 62.300 -0.184 0.000 0.857 54 V CB 1.037 32.794 31.823 -0.111 0.000 0.985 54 V HN 0.622 nan 8.190 nan 0.000 0.443 55 L N 3.735 124.606 121.223 -0.587 0.000 2.309 55 L HA 0.625 4.962 4.340 -0.004 0.000 0.261 55 L C -0.107 176.455 176.870 -0.512 0.000 1.021 55 L CA -0.672 53.824 54.840 -0.574 0.000 0.823 55 L CB 2.128 43.776 42.059 -0.686 0.000 1.366 55 L HN 0.521 nan 8.230 nan 0.000 0.423 56 N N -0.149 118.442 118.700 -0.182 0.000 2.421 56 N HA 0.114 4.851 4.740 -0.004 0.000 0.285 56 N C 0.630 176.239 175.510 0.166 0.000 1.027 56 N CA -0.066 52.983 53.050 -0.002 0.000 0.918 56 N CB 1.969 40.451 38.487 -0.010 0.000 1.152 56 N HN 0.711 nan 8.380 nan 0.000 0.485 57 S N 1.836 117.682 115.700 0.245 0.000 2.515 57 S HA 0.129 4.596 4.470 -0.004 0.000 0.231 57 S C 1.170 175.798 174.600 0.046 0.000 0.987 57 S CA 0.476 58.777 58.200 0.168 0.000 0.936 57 S CB -0.554 62.613 63.200 -0.054 0.000 0.766 57 S HN 0.999 nan 8.310 nan 0.000 0.528 58 G N 1.304 110.124 108.800 0.033 0.000 2.741 58 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.222 58 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.222 58 G C 0.711 175.605 174.900 -0.009 0.000 1.364 58 G CA 0.449 45.554 45.100 0.009 0.000 0.866 58 G HN 1.160 nan 8.290 nan 0.000 0.555 59 S N -0.955 114.740 115.700 -0.009 0.000 2.383 59 S HA -0.081 4.386 4.470 -0.004 0.000 0.227 59 S C 2.564 177.152 174.600 -0.020 0.000 1.026 59 S CA 2.487 60.679 58.200 -0.013 0.000 0.981 59 S CB -0.523 62.671 63.200 -0.009 0.000 0.818 59 S HN 2.233 nan 8.310 nan 0.000 0.472 60 S N 0.536 116.223 115.700 -0.023 0.000 2.439 60 S HA 0.409 4.876 4.470 -0.004 0.000 0.224 60 S C 1.874 176.446 174.600 -0.047 0.000 1.029 60 S CA 0.667 58.850 58.200 -0.029 0.000 0.946 60 S CB -0.896 62.289 63.200 -0.025 0.000 0.797 60 S HN 1.537 nan 8.310 nan 0.000 0.504 61 G N 1.452 110.216 108.800 -0.060 0.000 2.162 61 G HA2 -0.326 3.632 3.960 -0.004 0.000 0.260 61 G HA3 -0.326 3.632 3.960 -0.004 0.000 0.260 61 G C -0.014 174.808 174.900 -0.130 0.000 0.976 61 G CA 0.482 45.515 45.100 -0.112 0.000 0.655 61 G HN 0.756 nan 8.290 nan 0.000 0.533 62 K N 0.567 120.920 120.400 -0.079 0.000 2.349 62 K HA 0.512 4.829 4.320 -0.004 0.000 0.288 62 K C -0.232 176.328 176.600 -0.066 0.000 1.058 62 K CA -0.363 55.884 56.287 -0.067 0.000 0.953 62 K CB 0.701 33.175 32.500 -0.043 0.000 0.997 62 K HN 0.046 nan 8.250 nan 0.000 0.477 63 V N 4.827 124.699 119.914 -0.070 0.000 2.540 63 V HA 0.280 4.397 4.120 -0.004 0.000 0.302 63 V C -0.647 175.470 176.094 0.039 0.000 1.035 63 V CA -0.796 61.481 62.300 -0.039 0.000 0.873 63 V CB 1.566 33.264 31.823 -0.208 0.000 0.992 63 V HN 0.817 nan 8.190 nan 0.000 0.428 64 Q N 2.928 122.754 119.800 0.044 0.000 2.356 64 Q HA 0.745 5.083 4.340 -0.004 0.000 0.270 64 Q C -1.897 174.149 176.000 0.077 0.000 1.058 64 Q CA -0.520 55.299 55.803 0.025 0.000 0.802 64 Q CB 2.520 31.247 28.738 -0.019 0.000 1.303 64 Q HN 0.578 nan 8.270 nan 0.000 0.444 65 V N 3.755 123.727 119.914 0.096 0.000 2.417 65 V HA 0.426 4.544 4.120 -0.004 0.000 0.291 65 V C -0.657 175.482 176.094 0.076 0.000 1.024 65 V CA -0.564 61.811 62.300 0.125 0.000 0.861 65 V CB 1.649 33.606 31.823 0.225 0.000 0.985 65 V HN 0.805 nan 8.190 nan 0.000 0.436 66 Q N 2.964 122.800 119.800 0.061 0.000 2.375 66 Q HA 0.761 5.099 4.340 -0.004 0.000 0.271 66 Q C -1.569 174.463 176.000 0.054 0.000 1.074 66 Q CA -0.722 55.108 55.803 0.046 0.000 0.808 66 Q CB 3.153 31.905 28.738 0.022 0.000 1.327 66 Q HN 0.552 nan 8.270 nan 0.000 0.441 67 V N 1.572 121.520 119.914 0.056 0.000 2.588 67 V HA 0.654 4.771 4.120 -0.004 0.000 0.304 67 V C -0.671 175.446 176.094 0.039 0.000 1.042 67 V CA -0.558 61.776 62.300 0.058 0.000 0.877 67 V CB 1.870 33.739 31.823 0.077 0.000 0.996 67 V HN 0.901 nan 8.190 nan 0.000 0.425 68 S N 3.285 119.005 115.700 0.033 0.000 2.546 68 S HA 0.868 5.336 4.470 -0.004 0.000 0.274 68 S C -1.307 173.305 174.600 0.021 0.000 1.121 68 S CA -0.743 57.471 58.200 0.022 0.000 0.887 68 S CB 2.090 65.300 63.200 0.016 0.000 1.094 68 S HN 0.462 nan 8.310 nan 0.000 0.474 69 V N 3.059 122.981 119.914 0.013 0.000 2.483 69 V HA 0.515 4.633 4.120 -0.004 0.000 0.297 69 V C 0.036 176.134 176.094 0.008 0.000 1.027 69 V CA -0.860 61.447 62.300 0.011 0.000 0.855 69 V CB 1.041 32.868 31.823 0.006 0.000 0.995 69 V HN 1.080 nan 8.190 nan 0.000 0.424 70 N N 3.955 122.660 118.700 0.009 0.000 2.716 70 N HA -0.239 4.499 4.740 -0.004 0.000 0.250 70 N C 1.245 176.758 175.510 0.005 0.000 1.033 70 N CA 1.470 54.524 53.050 0.007 0.000 0.727 70 N CB -0.689 37.801 38.487 0.005 0.000 0.950 70 N HN 1.537 nan 8.380 nan 0.000 0.541 71 G N -0.916 107.888 108.800 0.007 0.000 2.199 71 G HA2 -0.347 3.610 3.960 -0.004 0.000 0.254 71 G HA3 -0.347 3.610 3.960 -0.004 0.000 0.254 71 G C 0.138 175.041 174.900 0.005 0.000 0.982 71 G CA 0.529 45.632 45.100 0.005 0.000 0.632 71 G HN 0.518 nan 8.290 nan 0.000 0.529 72 R N 1.146 121.648 120.500 0.005 0.000 2.265 72 R HA 0.441 4.778 4.340 -0.004 0.000 0.319 72 R C -2.610 173.694 176.300 0.006 0.000 1.006 72 R CA -1.770 54.332 56.100 0.004 0.000 0.880 72 R CB 1.108 31.409 30.300 0.001 0.000 1.077 72 R HN 0.098 nan 8.270 nan 0.000 0.454 73 P HA 0.039 nan 4.420 nan 0.000 0.271 73 P C -0.710 176.598 177.300 0.013 0.000 1.220 73 P CA 0.143 63.251 63.100 0.013 0.000 0.768 73 P CB 0.932 32.640 31.700 0.013 0.000 0.848 74 S N 1.509 117.220 115.700 0.018 0.000 2.610 74 S HA 0.163 4.631 4.470 -0.004 0.000 0.273 74 S C -0.038 174.584 174.600 0.037 0.000 1.274 74 S CA -0.355 57.852 58.200 0.011 0.000 1.023 74 S CB 0.276 63.482 63.200 0.010 0.000 0.962 74 S HN 0.462 nan 8.310 nan 0.000 0.523 75 D N 1.311 121.735 120.400 0.041 0.000 2.351 75 D HA 0.313 4.950 4.640 -0.004 0.000 0.251 75 D C -0.808 175.623 176.300 0.218 0.000 1.137 75 D CA 0.082 54.155 54.000 0.122 0.000 0.879 75 D CB 0.310 41.208 40.800 0.163 0.000 1.181 75 D HN 0.272 nan 8.370 nan 0.000 0.448 76 L N 3.297 124.632 121.223 0.186 0.000 2.334 76 L HA 0.631 4.968 4.340 -0.004 0.000 0.273 76 L C -0.514 176.441 176.870 0.142 0.000 1.013 76 L CA -1.235 53.714 54.840 0.181 0.000 0.816 76 L CB 1.938 44.059 42.059 0.105 0.000 1.278 76 L HN 0.175 nan 8.230 nan 0.000 0.431 77 V N 1.832 121.824 119.914 0.131 0.000 2.709 77 V HA 0.802 4.919 4.120 -0.004 0.000 0.308 77 V C -0.641 175.507 176.094 0.089 0.000 1.062 77 V CA -0.022 62.298 62.300 0.032 0.000 0.901 77 V CB 2.236 33.988 31.823 -0.118 0.000 1.003 77 V HN 0.939 nan 8.190 nan 0.000 0.425 78 S N 4.725 120.476 115.700 0.085 0.000 2.579 78 S HA 1.012 5.480 4.470 -0.004 0.000 0.272 78 S C -0.742 173.970 174.600 0.187 0.000 1.141 78 S CA -0.162 58.150 58.200 0.186 0.000 0.843 78 S CB 1.977 65.303 63.200 0.211 0.000 1.122 78 S HN 2.166 nan 8.310 nan 0.000 0.468 79 A N 0.851 123.842 122.820 0.285 0.000 2.608 79 A HA 0.760 5.077 4.320 -0.004 0.000 0.292 79 A C -1.582 176.153 177.584 0.252 0.000 1.066 79 A CA -0.678 51.498 52.037 0.231 0.000 0.676 79 A CB 1.644 20.712 19.000 0.113 0.000 1.277 79 A HN 0.932 nan 8.150 nan 0.000 0.413 80 Q N 0.724 120.648 119.800 0.207 0.000 2.333 80 Q HA 0.666 5.004 4.340 -0.004 0.000 0.267 80 Q C -1.896 174.146 176.000 0.069 0.000 1.012 80 Q CA -0.596 55.278 55.803 0.118 0.000 0.824 80 Q CB 2.047 30.893 28.738 0.180 0.000 1.290 80 Q HN 0.998 nan 8.270 nan 0.000 0.449 81 V N 6.029 125.967 119.914 0.041 0.000 2.656 81 V HA 0.576 4.694 4.120 -0.004 0.000 0.307 81 V C -1.151 174.960 176.094 0.028 0.000 1.051 81 V CA -0.636 61.686 62.300 0.037 0.000 0.893 81 V CB 1.800 33.636 31.823 0.023 0.000 0.999 81 V HN 0.798 nan 8.190 nan 0.000 0.426 82 I N 7.229 127.800 120.570 0.001 0.000 2.389 82 I HA 0.453 4.620 4.170 -0.004 0.000 0.288 82 I C -0.606 175.509 176.117 -0.003 0.000 0.999 82 I CA -0.463 60.814 61.300 -0.039 0.000 1.129 82 I CB 1.701 39.670 38.000 -0.050 0.000 1.288 82 I HN 0.356 nan 8.210 nan 0.000 0.444 83 L N 4.949 126.178 121.223 0.009 0.000 2.322 83 L HA 0.335 4.673 4.340 -0.004 0.000 0.279 83 L C 1.142 178.008 176.870 -0.007 0.000 1.036 83 L CA -0.498 54.355 54.840 0.022 0.000 0.807 83 L CB 1.568 43.675 42.059 0.078 0.000 1.226 83 L HN 0.719 nan 8.230 nan 0.000 0.433 84 T N 2.240 116.792 114.554 -0.003 0.000 3.799 84 T HA -0.276 4.072 4.350 -0.004 0.000 0.358 84 T C 0.927 175.618 174.700 -0.014 0.000 0.759 84 T CA 1.243 63.338 62.100 -0.007 0.000 1.869 84 T CB -1.246 67.620 68.868 -0.005 0.000 1.837 84 T HN 0.892 nan 8.240 nan 0.000 0.762 85 N N -0.302 118.388 118.700 -0.015 0.000 2.714 85 N HA -0.184 4.553 4.740 -0.004 0.000 0.250 85 N C 0.371 175.867 175.510 -0.024 0.000 1.117 85 N CA 2.037 55.079 53.050 -0.014 0.000 0.719 85 N CB -0.576 37.910 38.487 -0.003 0.000 1.081 85 N HN 0.844 nan 8.380 nan 0.000 0.557 86 E N -1.311 118.858 120.200 -0.052 0.000 2.662 86 E HA 0.078 4.425 4.350 -0.004 0.000 0.205 86 E C -0.700 175.806 176.600 -0.156 0.000 1.003 86 E CA -0.163 56.196 56.400 -0.068 0.000 1.685 86 E CB -0.286 29.389 29.700 -0.042 0.000 2.386 86 E HN 0.212 nan 8.360 nan 0.000 1.092 87 L N 3.090 124.206 121.223 -0.178 0.000 2.265 87 L HA 0.461 4.799 4.340 -0.004 0.000 0.288 87 L C -1.219 175.364 176.870 -0.478 0.000 1.058 87 L CA -0.159 54.495 54.840 -0.310 0.000 0.809 87 L CB 0.930 42.882 42.059 -0.179 0.000 1.179 87 L HN -0.062 nan 8.230 nan 0.000 0.429 88 N N 4.431 122.591 118.700 -0.900 0.000 2.314 88 N HA 0.645 5.383 4.740 -0.004 0.000 0.304 88 N C -1.635 173.127 175.510 -1.247 0.000 1.073 88 N CA -0.096 52.283 53.050 -1.118 0.000 0.822 88 N CB 1.368 38.651 38.487 -2.007 0.000 1.280 88 N HN 0.307 nan 8.380 nan 0.000 0.489 89 F N 0.520 120.146 119.950 -0.539 0.000 2.539 89 F HA 0.674 5.199 4.527 -0.003 0.000 0.318 89 F C -0.121 175.506 175.800 -0.288 0.000 1.135 89 F CA -1.066 56.739 58.000 -0.325 0.000 0.915 89 F CB 1.739 40.631 39.000 -0.180 0.000 1.176 89 F HN 0.397 nan 8.300 nan 0.000 0.440 90 A N 5.073 127.828 122.820 -0.110 0.000 2.287 90 A HA 0.868 5.186 4.320 -0.004 0.000 0.317 90 A C -1.156 176.301 177.584 -0.212 0.000 1.220 90 A CA -0.531 51.249 52.037 -0.427 0.000 0.835 90 A CB 0.538 18.882 19.000 -1.093 0.000 1.180 90 A HN 0.792 nan 8.150 nan 0.000 0.500 91 L N 2.891 124.094 121.223 -0.034 0.000 2.341 91 L HA 0.698 5.036 4.340 -0.004 0.000 0.278 91 L C -0.835 176.179 176.870 0.240 0.000 1.005 91 L CA -0.900 54.011 54.840 0.117 0.000 0.818 91 L CB 2.051 44.164 42.059 0.090 0.000 1.259 91 L HN 0.402 nan 8.230 nan 0.000 0.418 92 V N 1.366 121.424 119.914 0.239 0.000 2.638 92 V HA 0.782 4.899 4.120 -0.004 0.000 0.306 92 V C 0.193 176.412 176.094 0.208 0.000 1.052 92 V CA -0.494 61.961 62.300 0.259 0.000 0.885 92 V CB 1.871 33.872 31.823 0.297 0.000 0.999 92 V HN 0.867 nan 8.190 nan 0.000 0.424 93 G N 2.212 111.132 108.800 0.198 0.000 2.481 93 G HA2 0.796 4.753 3.960 -0.004 0.000 0.315 93 G HA3 0.796 4.753 3.960 -0.004 0.000 0.315 93 G C -0.684 174.377 174.900 0.269 0.000 1.231 93 G CA -0.419 44.812 45.100 0.218 0.000 0.968 93 G HN 0.984 nan 8.290 nan 0.000 0.482 94 S N -0.446 115.392 115.700 0.231 0.000 2.546 94 S HA 0.695 5.162 4.470 -0.004 0.000 0.274 94 S C -1.337 173.218 174.600 -0.075 0.000 1.121 94 S CA -0.901 57.386 58.200 0.145 0.000 0.887 94 S CB 2.587 65.847 63.200 0.100 0.000 1.094 94 S HN 0.645 nan 8.310 nan 0.000 0.474 95 E N 0.696 120.718 120.200 -0.298 0.000 2.199 95 E HA 0.467 4.815 4.350 -0.004 0.000 0.265 95 E C -0.622 175.839 176.600 -0.232 0.000 0.882 95 E CA -0.575 55.525 56.400 -0.500 0.000 0.759 95 E CB 1.425 30.414 29.700 -1.184 0.000 1.148 95 E HN 0.709 nan 8.360 nan 0.000 0.412 96 D N 2.316 122.624 120.400 -0.153 0.000 2.398 96 D HA 0.236 4.873 4.640 -0.004 0.000 0.210 96 D C 0.751 177.008 176.300 -0.073 0.000 1.094 96 D CA 0.218 54.170 54.000 -0.081 0.000 0.839 96 D CB 0.585 41.358 40.800 -0.044 0.000 0.963 96 D HN 0.392 nan 8.370 nan 0.000 0.506 97 G N -0.337 108.404 108.800 -0.099 0.000 3.253 97 G HA2 0.393 4.351 3.960 -0.004 0.000 0.175 97 G HA3 0.393 4.351 3.960 -0.004 0.000 0.175 97 G C 0.438 175.295 174.900 -0.071 0.000 1.098 97 G CA 0.130 45.190 45.100 -0.068 0.000 0.790 97 G HN 0.145 nan 8.290 nan 0.000 0.648 98 T N -1.991 112.533 114.554 -0.050 0.000 2.975 98 T HA 0.129 4.476 4.350 -0.004 0.000 0.261 98 T C 1.213 175.901 174.700 -0.019 0.000 0.984 98 T CA 1.155 63.238 62.100 -0.028 0.000 0.911 98 T CB 0.421 69.281 68.868 -0.013 0.000 1.127 98 T HN 0.408 nan 8.240 nan 0.000 0.514 99 D N 1.848 122.231 120.400 -0.028 0.000 2.317 99 D HA -0.061 4.577 4.640 -0.004 0.000 0.211 99 D C 0.312 176.620 176.300 0.013 0.000 0.966 99 D CA 0.140 54.136 54.000 -0.007 0.000 0.876 99 D CB -0.740 40.055 40.800 -0.008 0.000 0.927 99 D HN 0.254 nan 8.370 nan 0.000 0.519 100 N N 1.507 120.197 118.700 -0.015 0.000 2.740 100 N HA -0.156 4.581 4.740 -0.004 0.000 0.248 100 N C -0.042 175.583 175.510 0.191 0.000 1.062 100 N CA 1.184 54.285 53.050 0.084 0.000 0.704 100 N CB -1.454 37.159 38.487 0.211 0.000 0.968 100 N HN 0.615 nan 8.380 nan 0.000 0.547 101 D N -1.493 118.950 120.400 0.071 0.000 2.333 101 D HA -0.088 4.550 4.640 -0.004 0.000 0.208 101 D C 0.678 177.091 176.300 0.189 0.000 0.984 101 D CA 0.245 54.311 54.000 0.110 0.000 0.873 101 D CB -0.382 40.444 40.800 0.045 0.000 0.935 101 D HN 0.505 nan 8.370 nan 0.000 0.521 102 Y N 0.475 120.787 120.300 0.021 0.000 4.079 102 Y HA -0.285 4.261 4.550 -0.007 0.000 0.223 102 Y C 0.710 176.632 175.900 0.036 0.000 1.155 102 Y CA 0.805 58.923 58.100 0.030 0.000 1.805 102 Y CB -2.340 36.137 38.460 0.029 0.000 1.571 102 Y HN 0.359 nan 8.280 nan 0.000 0.654 103 N N -2.002 116.751 118.700 0.089 0.000 2.177 103 N HA 0.041 4.779 4.740 -0.004 0.000 0.218 103 N C 0.720 176.270 175.510 0.066 0.000 1.182 103 N CA 0.600 53.698 53.050 0.079 0.000 0.882 103 N CB 0.156 38.674 38.487 0.052 0.000 1.052 103 N HN 0.225 nan 8.380 nan 0.000 0.519 104 D N 1.291 121.712 120.400 0.035 0.000 2.123 104 D HA -0.040 4.598 4.640 -0.004 0.000 0.196 104 D C 0.187 176.527 176.300 0.066 0.000 0.992 104 D CA 1.386 55.404 54.000 0.029 0.000 0.833 104 D CB 0.085 40.877 40.800 -0.013 0.000 0.954 104 D HN 0.492 nan 8.370 nan 0.000 0.455 105 A N 0.511 123.384 122.820 0.088 0.000 2.353 105 A HA 0.520 4.837 4.320 -0.004 0.000 0.299 105 A C -0.806 176.880 177.584 0.170 0.000 1.089 105 A CA -0.548 51.568 52.037 0.131 0.000 0.736 105 A CB 1.850 20.922 19.000 0.119 0.000 1.195 105 A HN -0.073 nan 8.150 nan 0.000 0.447 106 V N 3.162 123.213 119.914 0.229 0.000 2.398 106 V HA 0.510 4.628 4.120 -0.004 0.000 0.286 106 V C -0.361 175.942 176.094 0.348 0.000 1.026 106 V CA -0.395 62.065 62.300 0.267 0.000 0.868 106 V CB 1.597 33.557 31.823 0.227 0.000 0.982 106 V HN 0.659 nan 8.190 nan 0.000 0.443 107 V N 5.739 125.826 119.914 0.289 0.000 2.487 107 V HA 0.534 4.652 4.120 -0.004 0.000 0.298 107 V C -0.384 175.875 176.094 0.276 0.000 1.028 107 V CA -0.611 61.858 62.300 0.281 0.000 0.860 107 V CB 2.041 34.021 31.823 0.261 0.000 0.991 107 V HN 0.580 nan 8.190 nan 0.000 0.427 108 V N 6.240 126.329 119.914 0.292 0.000 2.448 108 V HA 0.544 4.661 4.120 -0.004 0.000 0.295 108 V C -0.297 175.943 176.094 0.242 0.000 1.025 108 V CA -0.418 62.042 62.300 0.267 0.000 0.859 108 V CB 1.828 33.852 31.823 0.336 0.000 0.988 108 V HN 0.692 nan 8.190 nan 0.000 0.431 109 I N 6.202 126.890 120.570 0.196 0.000 2.378 109 I HA 0.499 4.667 4.170 -0.004 0.000 0.291 109 I C -0.479 175.771 176.117 0.222 0.000 0.992 109 I CA -0.369 61.075 61.300 0.240 0.000 1.154 109 I CB 1.712 39.796 38.000 0.139 0.000 1.315 109 I HN 0.773 nan 8.210 nan 0.000 0.448 110 N N 6.722 125.576 118.700 0.255 0.000 2.225 110 N HA 0.553 5.291 4.740 -0.004 0.000 0.298 110 N C -1.647 174.000 175.510 0.228 0.000 1.076 110 N CA -0.670 52.387 53.050 0.012 0.000 0.792 110 N CB 2.394 40.799 38.487 -0.136 0.000 1.498 110 N HN 0.741 nan 8.380 nan 0.000 0.474 111 W N -0.077 121.112 121.300 -0.185 0.000 3.066 111 W HA 0.666 5.324 4.660 -0.005 0.000 0.330 111 W C -3.151 173.277 176.519 -0.151 0.000 1.253 111 W CA -1.503 55.784 57.345 -0.096 0.000 1.187 111 W CB 0.318 29.773 29.460 -0.008 0.000 1.434 111 W HN 0.313 nan 8.180 nan 0.000 0.572 112 P HA 0.395 nan 4.420 nan 0.000 0.276 112 P C -0.654 176.701 177.300 0.091 0.000 1.261 112 P CA -0.130 63.090 63.100 0.200 0.000 0.800 112 P CB 1.628 33.417 31.700 0.148 0.000 1.066 113 L N -0.944 120.340 121.223 0.103 0.000 2.299 113 L HA 0.767 5.105 4.340 -0.004 0.000 0.268 113 L C 0.990 177.883 176.870 0.038 0.000 1.012 113 L CA -0.583 54.292 54.840 0.058 0.000 0.816 113 L CB 0.778 42.874 42.059 0.061 0.000 1.355 113 L HN 0.755 nan 8.230 nan 0.000 0.457 114 G N 0.000 108.815 108.800 0.024 0.000 5.446 114 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 114 G HA3 0.000 3.958 3.960 -0.004 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