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 1oxc_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 -0.023 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 -0.017 0.000 0.831 2 T N 2.795 117.329 114.554 -0.034 0.000 2.940 2 T HA 0.445 4.794 4.350 -0.001 0.000 0.309 2 T C -0.165 174.493 174.700 -0.071 0.000 1.056 2 T CA 0.352 62.422 62.100 -0.050 0.000 1.137 2 T CB 0.196 69.027 68.868 -0.062 0.000 0.976 2 T HN 0.524 nan 8.240 nan 0.000 0.547 3 Q N 0.483 120.236 119.800 -0.079 0.000 2.451 3 Q HA 0.539 4.878 4.340 -0.001 0.000 0.281 3 Q C 0.878 176.783 176.000 -0.158 0.000 1.099 3 Q CA -0.378 55.366 55.803 -0.099 0.000 0.806 3 Q CB 2.030 30.753 28.738 -0.024 0.000 1.419 3 Q HN 0.971 nan 8.270 nan 0.000 0.427 4 G N 0.023 108.662 108.800 -0.269 0.000 2.159 4 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.256 4 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.256 4 G C -0.214 174.315 174.900 -0.619 0.000 0.977 4 G CA 0.283 45.199 45.100 -0.307 0.000 0.652 4 G HN 0.331 nan 8.290 nan 0.000 0.531 5 V N 0.645 120.070 119.914 -0.816 0.000 2.459 5 V HA 0.836 4.955 4.120 -0.001 0.000 0.295 5 V C -0.364 175.208 176.094 -0.870 0.000 1.029 5 V CA -0.629 61.301 62.300 -0.616 0.000 0.874 5 V CB 1.297 32.947 31.823 -0.289 0.000 0.985 5 V HN 0.249 nan 8.190 nan 0.000 0.438 6 F N 1.017 120.956 119.950 -0.019 0.000 2.578 6 F HA 0.538 5.064 4.527 -0.000 0.000 0.311 6 F C 0.324 176.074 175.800 -0.085 0.000 1.094 6 F CA -0.720 57.268 58.000 -0.020 0.000 0.923 6 F CB 2.197 41.200 39.000 0.005 0.000 1.230 6 F HN 0.238 nan 8.300 nan 0.000 0.450 7 T N 4.421 119.049 114.554 0.123 0.000 2.753 7 T HA 0.587 4.937 4.350 -0.001 0.000 0.297 7 T C -0.349 174.311 174.700 -0.067 0.000 0.981 7 T CA -0.337 61.763 62.100 0.001 0.000 0.956 7 T CB 0.279 69.156 68.868 0.015 0.000 0.936 7 T HN 0.161 nan 8.240 nan 0.000 0.463 8 L N 5.747 126.805 121.223 -0.276 0.000 2.387 8 L HA 0.546 4.885 4.340 -0.001 0.000 0.266 8 L C -1.764 174.912 176.870 -0.324 0.000 1.059 8 L CA -2.282 52.224 54.840 -0.557 0.000 0.801 8 L CB 0.206 41.632 42.059 -1.054 0.000 1.223 8 L HN 0.365 nan 8.230 nan 0.000 0.456 9 P HA 0.112 nan 4.420 nan 0.000 0.269 9 P C -1.022 176.189 177.300 -0.148 0.000 1.209 9 P CA -0.424 62.600 63.100 -0.128 0.000 0.776 9 P CB 0.597 32.268 31.700 -0.050 0.000 0.876 10 A N 2.954 125.726 122.820 -0.079 0.000 2.466 10 A HA 0.056 4.376 4.320 -0.001 0.000 0.238 10 A C 0.879 178.436 177.584 -0.046 0.000 1.074 10 A CA -0.178 51.823 52.037 -0.061 0.000 0.774 10 A CB -0.786 18.194 19.000 -0.034 0.000 1.015 10 A HN 0.728 nan 8.150 nan 0.000 0.498 11 N N 0.097 118.778 118.700 -0.031 0.000 2.707 11 N HA -0.138 4.602 4.740 -0.001 0.000 0.253 11 N C -0.539 174.967 175.510 -0.007 0.000 0.998 11 N CA 1.653 54.697 53.050 -0.011 0.000 0.751 11 N CB -1.336 37.147 38.487 -0.006 0.000 0.920 11 N HN 0.683 nan 8.380 nan 0.000 0.539 12 T N 0.605 115.150 114.554 -0.015 0.000 2.841 12 T HA 0.374 4.724 4.350 -0.001 0.000 0.283 12 T C 0.645 175.391 174.700 0.076 0.000 1.000 12 T CA -0.716 61.383 62.100 -0.003 0.000 0.977 12 T CB 1.927 70.740 68.868 -0.091 0.000 0.979 12 T HN 0.067 nan 8.240 nan 0.000 0.446 13 R N 2.099 122.644 120.500 0.076 0.000 2.438 13 R HA 0.580 4.920 4.340 -0.001 0.000 0.287 13 R C -0.552 175.856 176.300 0.180 0.000 1.077 13 R CA -0.317 55.823 56.100 0.067 0.000 1.034 13 R CB 0.352 30.659 30.300 0.011 0.000 0.993 13 R HN 0.639 nan 8.270 nan 0.000 0.459 14 F N -1.639 118.313 119.950 0.002 0.000 2.626 14 F HA 0.718 5.244 4.527 -0.001 0.000 0.311 14 F C -0.259 175.584 175.800 0.071 0.000 1.088 14 F CA -1.447 56.592 58.000 0.065 0.000 0.949 14 F CB 1.083 40.098 39.000 0.026 0.000 1.322 14 F HN 0.477 nan 8.300 nan 0.000 0.461 15 G N 0.506 109.440 108.800 0.224 0.000 2.389 15 G HA2 0.586 4.545 3.960 -0.001 0.000 0.328 15 G HA3 0.586 4.545 3.960 -0.001 0.000 0.328 15 G C -1.952 173.102 174.900 0.258 0.000 1.133 15 G CA -1.085 44.076 45.100 0.102 0.000 0.891 15 G HN 1.056 nan 8.290 nan 0.000 0.485 16 V N 1.257 121.287 119.914 0.193 0.000 2.577 16 V HA 0.824 4.944 4.120 -0.001 0.000 0.303 16 V C -0.623 175.595 176.094 0.207 0.000 1.042 16 V CA -0.323 62.161 62.300 0.306 0.000 0.872 16 V CB 2.130 34.204 31.823 0.418 0.000 0.998 16 V HN 0.863 nan 8.190 nan 0.000 0.423 17 T N 5.703 120.335 114.554 0.131 0.000 2.912 17 T HA 0.842 5.192 4.350 -0.001 0.000 0.299 17 T C -0.588 174.027 174.700 -0.142 0.000 1.052 17 T CA -0.074 61.934 62.100 -0.152 0.000 0.996 17 T CB 1.700 70.462 68.868 -0.177 0.000 1.070 17 T HN 1.174 nan 8.240 nan 0.000 0.465 18 A N 2.376 124.958 122.820 -0.397 0.000 2.374 18 A HA 0.933 5.253 4.320 -0.001 0.000 0.317 18 A C -1.426 175.887 177.584 -0.452 0.000 1.094 18 A CA -0.684 51.247 52.037 -0.176 0.000 0.765 18 A CB 0.802 19.854 19.000 0.087 0.000 1.268 18 A HN 0.703 nan 8.150 nan 0.000 0.438 19 F N 0.512 120.481 119.950 0.032 0.000 2.563 19 F HA 0.706 5.232 4.527 -0.001 0.000 0.316 19 F C 0.535 176.355 175.800 0.034 0.000 1.076 19 F CA -0.447 57.564 58.000 0.019 0.000 0.921 19 F CB 2.524 41.538 39.000 0.023 0.000 1.209 19 F HN 0.721 nan 8.300 nan 0.000 0.462 20 A N 2.040 124.974 122.820 0.191 0.000 2.342 20 A HA 0.734 5.054 4.320 -0.001 0.000 0.323 20 A C -0.851 176.794 177.584 0.103 0.000 1.125 20 A CA -0.655 51.455 52.037 0.122 0.000 0.785 20 A CB 0.865 19.911 19.000 0.076 0.000 1.221 20 A HN 0.791 nan 8.150 nan 0.000 0.463 21 N N 1.147 119.893 118.700 0.077 0.000 2.716 21 N HA 0.331 5.071 4.740 -0.001 0.000 0.245 21 N C -1.334 174.196 175.510 0.032 0.000 1.495 21 N CA 0.036 53.117 53.050 0.052 0.000 0.759 21 N CB 1.430 39.946 38.487 0.048 0.000 1.261 21 N HN 0.631 nan 8.380 nan 0.000 0.515 22 S N -0.654 115.063 115.700 0.028 0.000 2.578 22 S HA 0.212 4.681 4.470 -0.001 0.000 0.272 22 S C 0.736 175.345 174.600 0.015 0.000 1.145 22 S CA -0.331 57.878 58.200 0.015 0.000 0.835 22 S CB 0.800 64.007 63.200 0.012 0.000 1.104 22 S HN 0.244 nan 8.310 nan 0.000 0.458 23 S N 1.509 117.214 115.700 0.008 0.000 2.489 23 S HA 0.248 4.717 4.470 -0.001 0.000 0.228 23 S C 1.006 175.612 174.600 0.009 0.000 0.995 23 S CA 0.446 58.651 58.200 0.008 0.000 0.934 23 S CB -0.589 62.614 63.200 0.004 0.000 0.771 23 S HN 1.128 nan 8.310 nan 0.000 0.522 24 G N 0.883 109.688 108.800 0.008 0.000 2.400 24 G HA2 0.481 4.440 3.960 -0.001 0.000 0.301 24 G HA3 0.481 4.440 3.960 -0.001 0.000 0.301 24 G C -0.631 174.280 174.900 0.017 0.000 1.154 24 G CA -0.582 44.523 45.100 0.010 0.000 0.852 24 G HN 0.190 nan 8.290 nan 0.000 0.511 25 T N 2.901 117.466 114.554 0.018 0.000 2.799 25 T HA 0.168 4.517 4.350 -0.001 0.000 0.296 25 T C 0.224 174.942 174.700 0.030 0.000 0.947 25 T CA 0.049 62.164 62.100 0.024 0.000 1.141 25 T CB 0.704 69.585 68.868 0.021 0.000 0.891 25 T HN 0.378 nan 8.240 nan 0.000 0.533 26 Q N 2.353 122.177 119.800 0.041 0.000 2.230 26 Q HA 0.440 4.779 4.340 -0.001 0.000 0.248 26 Q C -0.242 175.794 176.000 0.061 0.000 0.915 26 Q CA -0.231 55.603 55.803 0.052 0.000 0.900 26 Q CB 1.608 30.387 28.738 0.067 0.000 1.229 26 Q HN 0.544 nan 8.270 nan 0.000 0.439 27 T N 1.244 115.833 114.554 0.059 0.000 2.890 27 T HA 0.439 4.788 4.350 -0.001 0.000 0.295 27 T C -0.597 174.141 174.700 0.063 0.000 0.993 27 T CA -0.448 61.686 62.100 0.057 0.000 0.979 27 T CB 1.199 70.087 68.868 0.033 0.000 0.967 27 T HN 0.220 nan 8.240 nan 0.000 0.441 28 V N 4.469 124.432 119.914 0.080 0.000 2.384 28 V HA 0.481 4.600 4.120 -0.001 0.000 0.287 28 V C -0.324 175.752 176.094 -0.030 0.000 1.020 28 V CA -0.960 61.386 62.300 0.077 0.000 0.850 28 V CB 1.528 33.466 31.823 0.192 0.000 0.987 28 V HN 0.811 nan 8.190 nan 0.000 0.436 29 N N 2.783 121.468 118.700 -0.025 0.000 2.372 29 N HA 0.671 5.411 4.740 -0.001 0.000 0.291 29 N C -1.104 174.380 175.510 -0.042 0.000 1.024 29 N CA -0.493 52.513 53.050 -0.074 0.000 0.873 29 N CB 2.405 40.868 38.487 -0.041 0.000 1.206 29 N HN 0.429 nan 8.380 nan 0.000 0.486 30 V N 2.929 122.793 119.914 -0.083 0.000 2.350 30 V HA 0.415 4.534 4.120 -0.001 0.000 0.285 30 V C -0.756 175.347 176.094 0.015 0.000 1.014 30 V CA -0.734 61.569 62.300 0.006 0.000 0.831 30 V CB 0.726 32.562 31.823 0.021 0.000 1.000 30 V HN 0.446 nan 8.190 nan 0.000 0.433 31 L N 5.741 126.988 121.223 0.040 0.000 2.309 31 L HA 0.652 4.991 4.340 -0.001 0.000 0.282 31 L C -0.118 176.785 176.870 0.055 0.000 1.036 31 L CA -0.253 54.605 54.840 0.030 0.000 0.806 31 L CB 1.804 43.869 42.059 0.011 0.000 1.220 31 L HN 0.367 nan 8.230 nan 0.000 0.429 32 V N 2.894 122.838 119.914 0.051 0.000 2.444 32 V HA 0.364 4.484 4.120 -0.001 0.000 0.294 32 V C 0.325 176.433 176.094 0.023 0.000 1.022 32 V CA -0.717 61.618 62.300 0.059 0.000 0.850 32 V CB 1.291 33.175 31.823 0.102 0.000 0.992 32 V HN 0.887 nan 8.190 nan 0.000 0.426 33 N N 4.948 123.652 118.700 0.007 0.000 2.740 33 N HA -0.233 4.507 4.740 -0.001 0.000 0.248 33 N C 0.601 176.109 175.510 -0.004 0.000 1.062 33 N CA 1.088 54.136 53.050 -0.004 0.000 0.704 33 N CB -0.997 37.489 38.487 -0.002 0.000 0.968 33 N HN 0.883 nan 8.380 nan 0.000 0.547 34 N N -2.196 116.501 118.700 -0.005 0.000 2.909 34 N HA -0.199 4.541 4.740 -0.001 0.000 0.242 34 N C -1.246 174.261 175.510 -0.005 0.000 0.975 34 N CA 1.645 54.691 53.050 -0.007 0.000 0.921 34 N CB -1.002 37.479 38.487 -0.010 0.000 1.112 34 N HN 0.802 nan 8.380 nan 0.000 0.581 35 E N 0.339 120.538 120.200 -0.002 0.000 2.234 35 E HA 0.285 4.634 4.350 -0.001 0.000 0.266 35 E C -0.549 176.047 176.600 -0.007 0.000 0.877 35 E CA -0.526 55.870 56.400 -0.006 0.000 0.758 35 E CB 1.357 31.053 29.700 -0.006 0.000 1.170 35 E HN -0.059 nan 8.360 nan 0.000 0.415 36 T N 1.774 116.318 114.554 -0.016 0.000 2.871 36 T HA 0.097 4.446 4.350 -0.001 0.000 0.296 36 T C 0.734 175.413 174.700 -0.035 0.000 0.998 36 T CA 0.362 62.444 62.100 -0.030 0.000 1.162 36 T CB 0.662 69.505 68.868 -0.041 0.000 0.947 36 T HN 0.632 nan 8.240 nan 0.000 0.536 37 A N 2.303 125.098 122.820 -0.042 0.000 2.287 37 A HA 0.731 5.051 4.320 -0.001 0.000 0.214 37 A C 0.847 178.372 177.584 -0.098 0.000 1.228 37 A CA 0.331 52.339 52.037 -0.048 0.000 0.939 37 A CB 0.556 19.548 19.000 -0.014 0.000 0.992 37 A HN 1.015 nan 8.150 nan 0.000 0.502 38 A N -1.115 121.607 122.820 -0.163 0.000 2.589 38 A HA 0.670 4.990 4.320 -0.001 0.000 0.296 38 A C -0.819 176.488 177.584 -0.461 0.000 1.062 38 A CA -0.233 51.612 52.037 -0.319 0.000 0.686 38 A CB 0.912 19.674 19.000 -0.396 0.000 1.282 38 A HN 0.152 nan 8.150 nan 0.000 0.404 39 T N 1.655 115.889 114.554 -0.533 0.000 2.971 39 T HA 0.696 5.045 4.350 -0.001 0.000 0.304 39 T C -1.386 173.079 174.700 -0.391 0.000 1.038 39 T CA -0.083 61.761 62.100 -0.427 0.000 1.007 39 T CB 0.526 69.293 68.868 -0.167 0.000 1.055 39 T HN 0.412 nan 8.240 nan 0.000 0.451 40 F N 1.017 120.971 119.950 0.007 0.000 2.577 40 F HA 0.861 5.388 4.527 -0.000 0.000 0.318 40 F C 0.516 176.317 175.800 0.002 0.000 1.065 40 F CA -1.115 56.882 58.000 -0.004 0.000 0.929 40 F CB 2.213 41.204 39.000 -0.014 0.000 1.237 40 F HN 0.510 nan 8.300 nan 0.000 0.468 41 S N -0.123 115.698 115.700 0.201 0.000 2.547 41 S HA 0.898 5.367 4.470 -0.001 0.000 0.270 41 S C -0.794 173.850 174.600 0.074 0.000 1.150 41 S CA 0.033 58.299 58.200 0.110 0.000 0.850 41 S CB 1.816 65.059 63.200 0.072 0.000 1.118 41 S HN 1.412 nan 8.310 nan 0.000 0.461 42 G N 1.583 110.415 108.800 0.054 0.000 2.328 42 G HA2 0.469 4.428 3.960 -0.001 0.000 0.295 42 G HA3 0.469 4.428 3.960 -0.001 0.000 0.295 42 G C -2.407 172.512 174.900 0.033 0.000 1.413 42 G CA -0.378 44.743 45.100 0.034 0.000 0.817 42 G HN 0.635 nan 8.290 nan 0.000 0.546 43 Q N 0.195 120.010 119.800 0.025 0.000 2.295 43 Q HA 0.650 4.990 4.340 -0.001 0.000 0.259 43 Q C -1.450 174.564 176.000 0.024 0.000 0.966 43 Q CA -0.536 55.282 55.803 0.025 0.000 0.763 43 Q CB 1.548 30.298 28.738 0.020 0.000 1.283 43 Q HN 1.064 nan 8.270 nan 0.000 0.445 44 S N 1.708 117.426 115.700 0.030 0.000 2.537 44 S HA 0.565 5.034 4.470 -0.001 0.000 0.270 44 S C -0.147 174.474 174.600 0.035 0.000 1.142 44 S CA 0.070 58.289 58.200 0.031 0.000 0.870 44 S CB 1.330 64.552 63.200 0.037 0.000 1.112 44 S HN 0.587 nan 8.310 nan 0.000 0.466 45 T N 0.451 115.022 114.554 0.029 0.000 3.174 45 T HA 0.400 4.750 4.350 -0.001 0.000 0.269 45 T C 0.080 174.797 174.700 0.029 0.000 1.017 45 T CA -0.409 61.707 62.100 0.027 0.000 0.899 45 T CB -0.374 68.504 68.868 0.018 0.000 1.077 45 T HN 0.494 nan 8.240 nan 0.000 0.552 46 N N 2.140 120.861 118.700 0.036 0.000 2.497 46 N HA 0.185 4.925 4.740 -0.001 0.000 0.284 46 N C -0.140 175.405 175.510 0.058 0.000 1.459 46 N CA -0.181 52.892 53.050 0.037 0.000 0.899 46 N CB 0.566 39.071 38.487 0.029 0.000 1.316 46 N HN 0.275 nan 8.380 nan 0.000 0.500 47 N N 0.841 119.589 118.700 0.081 0.000 2.747 47 N HA -0.197 4.542 4.740 -0.001 0.000 0.249 47 N C -0.328 175.302 175.510 0.200 0.000 1.107 47 N CA 0.652 53.789 53.050 0.145 0.000 0.707 47 N CB -0.977 37.568 38.487 0.097 0.000 1.054 47 N HN 0.475 nan 8.380 nan 0.000 0.555 48 A N -0.513 122.376 122.820 0.116 0.000 2.531 48 A HA 0.332 4.651 4.320 -0.001 0.000 0.236 48 A C 0.695 178.290 177.584 0.018 0.000 1.062 48 A CA 0.143 52.218 52.037 0.063 0.000 0.760 48 A CB 0.516 19.529 19.000 0.022 0.000 0.995 48 A HN 0.346 nan 8.150 nan 0.000 0.501 49 V N 5.491 125.352 119.914 -0.088 0.000 2.276 49 V HA 0.027 4.146 4.120 -0.001 0.000 0.249 49 V C 1.458 177.372 176.094 -0.299 0.000 1.160 49 V CA 0.571 62.652 62.300 -0.365 0.000 1.042 49 V CB -0.769 30.831 31.823 -0.372 0.000 1.224 49 V HN 0.830 nan 8.190 nan 0.000 0.496 50 I N 0.972 121.388 120.570 -0.256 0.000 2.700 50 I HA 0.310 4.480 4.170 -0.001 0.000 0.261 50 I C 0.903 176.850 176.117 -0.284 0.000 1.219 50 I CA 0.957 62.149 61.300 -0.179 0.000 1.463 50 I CB -0.112 37.850 38.000 -0.063 0.000 1.092 50 I HN 0.566 nan 8.210 nan 0.000 0.452 51 G N -0.484 107.961 108.800 -0.591 0.000 2.556 51 G HA2 0.486 4.445 3.960 -0.001 0.000 0.294 51 G HA3 0.486 4.445 3.960 -0.001 0.000 0.294 51 G C -1.409 172.668 174.900 -1.371 0.000 1.516 51 G CA -0.065 44.417 45.100 -1.031 0.000 0.824 51 G HN 0.073 nan 8.290 nan 0.000 0.535 52 T N -0.822 113.133 114.554 -0.999 0.000 2.942 52 T HA 0.731 5.081 4.350 -0.001 0.000 0.327 52 T C -1.377 173.245 174.700 -0.131 0.000 1.360 52 T CA -0.374 61.408 62.100 -0.531 0.000 1.055 52 T CB 1.979 70.663 68.868 -0.306 0.000 1.261 52 T HN 1.018 nan 8.240 nan 0.000 0.485 53 Q N 2.051 121.889 119.800 0.064 0.000 2.594 53 Q HA 0.611 4.950 4.340 -0.001 0.000 0.278 53 Q C -2.133 173.854 176.000 -0.021 0.000 0.961 53 Q CA -0.758 55.099 55.803 0.089 0.000 0.844 53 Q CB 1.968 30.852 28.738 0.244 0.000 1.475 53 Q HN 0.543 nan 8.270 nan 0.000 0.389 54 V N 3.911 123.773 119.914 -0.087 0.000 2.398 54 V HA 0.532 4.651 4.120 -0.001 0.000 0.286 54 V C -0.259 175.662 176.094 -0.289 0.000 1.026 54 V CA -0.347 61.840 62.300 -0.188 0.000 0.868 54 V CB 1.099 32.854 31.823 -0.113 0.000 0.982 54 V HN 0.640 nan 8.190 nan 0.000 0.443 55 L N 3.686 124.547 121.223 -0.604 0.000 2.279 55 L HA 0.660 5.000 4.340 -0.001 0.000 0.262 55 L C -0.233 176.323 176.870 -0.523 0.000 1.019 55 L CA -0.769 53.707 54.840 -0.607 0.000 0.823 55 L CB 2.132 43.718 42.059 -0.788 0.000 1.358 55 L HN 0.524 nan 8.230 nan 0.000 0.432 56 N N -0.400 118.195 118.700 -0.176 0.000 2.342 56 N HA 0.122 4.862 4.740 -0.001 0.000 0.293 56 N C 0.532 176.156 175.510 0.190 0.000 1.026 56 N CA -0.131 52.929 53.050 0.017 0.000 0.857 56 N CB 2.051 40.535 38.487 -0.005 0.000 1.256 56 N HN 0.677 nan 8.380 nan 0.000 0.484 57 S N 1.939 117.796 115.700 0.261 0.000 2.507 57 S HA 0.084 4.554 4.470 -0.001 0.000 0.235 57 S C 1.173 175.796 174.600 0.039 0.000 0.988 57 S CA 0.613 58.896 58.200 0.138 0.000 0.944 57 S CB -0.710 62.430 63.200 -0.101 0.000 0.762 57 S HN 1.035 nan 8.310 nan 0.000 0.526 58 G N 1.210 110.028 108.800 0.031 0.000 2.752 58 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.234 58 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.234 58 G C 0.701 175.594 174.900 -0.011 0.000 1.367 58 G CA 0.493 45.598 45.100 0.008 0.000 0.879 58 G HN 1.215 nan 8.290 nan 0.000 0.563 59 S N -0.981 114.713 115.700 -0.010 0.000 2.423 59 S HA -0.058 4.411 4.470 -0.001 0.000 0.231 59 S C 2.543 177.130 174.600 -0.021 0.000 1.014 59 S CA 2.276 60.468 58.200 -0.014 0.000 0.965 59 S CB -0.418 62.776 63.200 -0.010 0.000 0.785 59 S HN 2.206 nan 8.310 nan 0.000 0.495 60 S N 0.771 116.458 115.700 -0.023 0.000 2.439 60 S HA 0.382 4.852 4.470 -0.001 0.000 0.224 60 S C 1.908 176.480 174.600 -0.048 0.000 1.029 60 S CA 0.727 58.910 58.200 -0.029 0.000 0.946 60 S CB -0.998 62.188 63.200 -0.024 0.000 0.797 60 S HN 1.488 nan 8.310 nan 0.000 0.504 61 G N 1.474 110.236 108.800 -0.064 0.000 2.189 61 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.267 61 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.267 61 G C -0.005 174.815 174.900 -0.133 0.000 0.975 61 G CA 0.569 45.596 45.100 -0.121 0.000 0.644 61 G HN 0.785 nan 8.290 nan 0.000 0.537 62 K N 0.507 120.859 120.400 -0.079 0.000 2.312 62 K HA 0.531 4.851 4.320 -0.001 0.000 0.287 62 K C -0.323 176.241 176.600 -0.060 0.000 1.062 62 K CA -0.409 55.839 56.287 -0.064 0.000 0.934 62 K CB 0.792 33.268 32.500 -0.040 0.000 1.027 62 K HN 0.056 nan 8.250 nan 0.000 0.478 63 V N 4.644 124.522 119.914 -0.059 0.000 2.588 63 V HA 0.303 4.422 4.120 -0.001 0.000 0.304 63 V C -0.780 175.340 176.094 0.044 0.000 1.042 63 V CA -0.830 61.461 62.300 -0.016 0.000 0.877 63 V CB 1.610 33.348 31.823 -0.142 0.000 0.996 63 V HN 0.835 nan 8.190 nan 0.000 0.425 64 Q N 2.833 122.662 119.800 0.049 0.000 2.347 64 Q HA 0.739 5.078 4.340 -0.001 0.000 0.271 64 Q C -1.995 174.049 176.000 0.074 0.000 1.064 64 Q CA -0.496 55.319 55.803 0.019 0.000 0.800 64 Q CB 2.590 31.313 28.738 -0.025 0.000 1.304 64 Q HN 0.577 nan 8.270 nan 0.000 0.438 65 V N 3.730 123.700 119.914 0.094 0.000 2.435 65 V HA 0.433 4.553 4.120 -0.001 0.000 0.290 65 V C -0.637 175.503 176.094 0.077 0.000 1.030 65 V CA -0.512 61.865 62.300 0.128 0.000 0.881 65 V CB 1.676 33.638 31.823 0.230 0.000 0.983 65 V HN 0.807 nan 8.190 nan 0.000 0.445 66 Q N 2.898 122.736 119.800 0.063 0.000 2.356 66 Q HA 0.746 5.085 4.340 -0.001 0.000 0.270 66 Q C -1.578 174.456 176.000 0.057 0.000 1.058 66 Q CA -0.679 55.152 55.803 0.047 0.000 0.802 66 Q CB 3.077 31.828 28.738 0.023 0.000 1.303 66 Q HN 0.559 nan 8.270 nan 0.000 0.444 67 V N 1.625 121.575 119.914 0.059 0.000 2.588 67 V HA 0.671 4.790 4.120 -0.001 0.000 0.304 67 V C -0.587 175.532 176.094 0.042 0.000 1.042 67 V CA -0.540 61.797 62.300 0.062 0.000 0.877 67 V CB 1.806 33.678 31.823 0.081 0.000 0.996 67 V HN 0.913 nan 8.190 nan 0.000 0.425 68 S N 3.188 118.910 115.700 0.036 0.000 2.595 68 S HA 0.884 5.354 4.470 -0.001 0.000 0.281 68 S C -1.273 173.341 174.600 0.024 0.000 1.117 68 S CA -0.803 57.412 58.200 0.025 0.000 0.873 68 S CB 2.205 65.416 63.200 0.018 0.000 1.108 68 S HN 0.459 nan 8.310 nan 0.000 0.477 69 V N 2.182 122.105 119.914 0.016 0.000 2.482 69 V HA 0.507 4.627 4.120 -0.001 0.000 0.295 69 V C 0.101 176.201 176.094 0.010 0.000 1.026 69 V CA -0.772 61.536 62.300 0.014 0.000 0.856 69 V CB 0.507 32.335 31.823 0.008 0.000 1.001 69 V HN 1.144 nan 8.190 nan 0.000 0.424 70 N N 3.709 122.415 118.700 0.011 0.000 2.725 70 N HA -0.239 4.500 4.740 -0.001 0.000 0.249 70 N C 1.079 176.593 175.510 0.007 0.000 1.103 70 N CA 0.603 53.658 53.050 0.008 0.000 0.707 70 N CB -0.646 37.845 38.487 0.006 0.000 1.043 70 N HN 1.423 nan 8.380 nan 0.000 0.553 71 G N -1.023 107.781 108.800 0.008 0.000 2.157 71 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.248 71 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.248 71 G C -0.126 174.778 174.900 0.006 0.000 0.979 71 G CA 0.423 45.527 45.100 0.006 0.000 0.650 71 G HN 0.513 nan 8.290 nan 0.000 0.529 72 R N 0.437 120.941 120.500 0.006 0.000 2.295 72 R HA 0.658 4.998 4.340 -0.001 0.000 0.324 72 R C -2.771 173.534 176.300 0.008 0.000 0.968 72 R CA -1.334 54.770 56.100 0.006 0.000 0.837 72 R CB 0.805 31.106 30.300 0.003 0.000 1.133 72 R HN 0.176 nan 8.270 nan 0.000 0.450 73 P HA 0.198 nan 4.420 nan 0.000 0.271 73 P C -0.713 176.596 177.300 0.015 0.000 1.220 73 P CA 0.219 63.328 63.100 0.015 0.000 0.768 73 P CB 0.895 32.604 31.700 0.015 0.000 0.848 74 S N 1.539 117.250 115.700 0.020 0.000 2.632 74 S HA 0.177 4.646 4.470 -0.001 0.000 0.271 74 S C -0.074 174.548 174.600 0.037 0.000 1.260 74 S CA -0.384 57.824 58.200 0.012 0.000 1.010 74 S CB 0.316 63.522 63.200 0.011 0.000 0.965 74 S HN 0.464 nan 8.310 nan 0.000 0.534 75 D N 1.057 121.480 120.400 0.039 0.000 2.308 75 D HA 0.343 4.983 4.640 -0.001 0.000 0.251 75 D C -0.743 175.682 176.300 0.208 0.000 1.127 75 D CA -0.068 54.003 54.000 0.119 0.000 0.876 75 D CB 0.312 41.209 40.800 0.161 0.000 1.176 75 D HN 0.269 nan 8.370 nan 0.000 0.446 76 L N 3.278 124.607 121.223 0.177 0.000 2.344 76 L HA 0.655 4.995 4.340 -0.001 0.000 0.272 76 L C -0.319 176.638 176.870 0.145 0.000 1.035 76 L CA -1.279 53.668 54.840 0.177 0.000 0.807 76 L CB 1.641 43.764 42.059 0.106 0.000 1.237 76 L HN 0.281 nan 8.230 nan 0.000 0.442 77 V N -0.896 119.097 119.914 0.133 0.000 2.841 77 V HA 0.954 5.073 4.120 -0.001 0.000 0.310 77 V C -0.457 175.693 176.094 0.094 0.000 1.090 77 V CA -0.411 61.912 62.300 0.039 0.000 0.930 77 V CB 1.625 33.395 31.823 -0.088 0.000 1.014 77 V HN 0.923 nan 8.190 nan 0.000 0.425 78 S N 1.647 117.401 115.700 0.089 0.000 2.611 78 S HA 1.031 5.501 4.470 -0.001 0.000 0.268 78 S C -0.611 174.101 174.600 0.187 0.000 1.156 78 S CA -0.256 58.059 58.200 0.191 0.000 0.817 78 S CB 1.487 64.838 63.200 0.252 0.000 1.122 78 S HN 2.749 nan 8.310 nan 0.000 0.466 79 A N 0.388 123.383 122.820 0.291 0.000 2.567 79 A HA 0.758 5.077 4.320 -0.001 0.000 0.291 79 A C -1.785 175.947 177.584 0.248 0.000 1.048 79 A CA -0.635 51.544 52.037 0.236 0.000 0.661 79 A CB 1.363 20.428 19.000 0.108 0.000 1.288 79 A HN 0.980 nan 8.150 nan 0.000 0.424 80 Q N 0.402 120.318 119.800 0.193 0.000 2.353 80 Q HA 0.691 5.031 4.340 -0.001 0.000 0.268 80 Q C -1.930 174.102 176.000 0.053 0.000 1.045 80 Q CA -0.667 55.195 55.803 0.098 0.000 0.811 80 Q CB 2.218 31.056 28.738 0.166 0.000 1.305 80 Q HN 1.246 nan 8.270 nan 0.000 0.447 81 V N 5.584 125.510 119.914 0.021 0.000 2.709 81 V HA 0.609 4.728 4.120 -0.001 0.000 0.308 81 V C -1.359 174.744 176.094 0.015 0.000 1.062 81 V CA -0.603 61.706 62.300 0.014 0.000 0.901 81 V CB 1.907 33.719 31.823 -0.017 0.000 1.003 81 V HN 0.802 nan 8.190 nan 0.000 0.425 82 I N 7.004 127.570 120.570 -0.006 0.000 2.436 82 I HA 0.465 4.635 4.170 -0.001 0.000 0.289 82 I C -0.728 175.387 176.117 -0.004 0.000 1.010 82 I CA -0.562 60.716 61.300 -0.037 0.000 1.098 82 I CB 1.827 39.794 38.000 -0.054 0.000 1.266 82 I HN 0.365 nan 8.210 nan 0.000 0.434 83 L N 4.777 126.009 121.223 0.015 0.000 2.325 83 L HA 0.345 4.685 4.340 -0.001 0.000 0.278 83 L C 1.087 177.955 176.870 -0.003 0.000 1.023 83 L CA -0.507 54.346 54.840 0.021 0.000 0.811 83 L CB 1.624 43.725 42.059 0.071 0.000 1.249 83 L HN 0.734 nan 8.230 nan 0.000 0.431 84 T N 2.195 116.747 114.554 -0.002 0.000 3.799 84 T HA -0.271 4.079 4.350 -0.001 0.000 0.358 84 T C 0.941 175.635 174.700 -0.010 0.000 0.759 84 T CA 1.238 63.335 62.100 -0.005 0.000 1.869 84 T CB -1.249 67.618 68.868 -0.003 0.000 1.837 84 T HN 0.901 nan 8.240 nan 0.000 0.762 85 N N -0.303 118.389 118.700 -0.013 0.000 2.693 85 N HA -0.189 4.551 4.740 -0.001 0.000 0.249 85 N C 0.380 175.878 175.510 -0.020 0.000 1.119 85 N CA 1.996 55.039 53.050 -0.012 0.000 0.717 85 N CB -0.513 37.974 38.487 -0.000 0.000 1.071 85 N HN 0.808 nan 8.380 nan 0.000 0.555 86 E N -1.320 118.852 120.200 -0.046 0.000 2.662 86 E HA 0.104 4.453 4.350 -0.001 0.000 0.205 86 E C -0.701 175.812 176.600 -0.145 0.000 1.003 86 E CA -0.160 56.203 56.400 -0.061 0.000 1.685 86 E CB -0.180 29.501 29.700 -0.032 0.000 2.386 86 E HN 0.231 nan 8.360 nan 0.000 1.092 87 L N 3.326 124.453 121.223 -0.160 0.000 2.260 87 L HA 0.420 4.759 4.340 -0.001 0.000 0.289 87 L C -0.722 175.895 176.870 -0.422 0.000 1.057 87 L CA -0.083 54.590 54.840 -0.278 0.000 0.811 87 L CB 0.696 42.671 42.059 -0.139 0.000 1.184 87 L HN -0.060 nan 8.230 nan 0.000 0.429 88 N N 5.226 123.424 118.700 -0.837 0.000 2.399 88 N HA 0.443 5.182 4.740 -0.001 0.000 0.295 88 N C -1.512 173.327 175.510 -1.117 0.000 1.048 88 N CA -0.256 52.137 53.050 -1.094 0.000 0.886 88 N CB 1.491 38.637 38.487 -2.235 0.000 1.185 88 N HN 0.340 nan 8.380 nan 0.000 0.487 89 F N 0.718 120.344 119.950 -0.540 0.000 2.539 89 F HA 0.478 5.004 4.527 -0.001 0.000 0.318 89 F C 0.061 175.674 175.800 -0.311 0.000 1.135 89 F CA -0.923 56.882 58.000 -0.325 0.000 0.915 89 F CB 1.691 40.579 39.000 -0.187 0.000 1.176 89 F HN 0.350 nan 8.300 nan 0.000 0.440 90 A N 5.318 128.043 122.820 -0.159 0.000 2.273 90 A HA 0.854 5.173 4.320 -0.001 0.000 0.315 90 A C -1.074 176.335 177.584 -0.292 0.000 1.256 90 A CA -0.533 51.169 52.037 -0.557 0.000 0.851 90 A CB 0.454 18.738 19.000 -1.192 0.000 1.172 90 A HN 0.786 nan 8.150 nan 0.000 0.508 91 L N 2.788 123.957 121.223 -0.090 0.000 2.329 91 L HA 0.753 5.093 4.340 -0.001 0.000 0.279 91 L C -0.785 176.232 176.870 0.243 0.000 1.014 91 L CA -0.963 53.935 54.840 0.097 0.000 0.814 91 L CB 1.939 44.042 42.059 0.074 0.000 1.257 91 L HN 0.389 nan 8.230 nan 0.000 0.424 92 V N 1.090 121.147 119.914 0.239 0.000 2.760 92 V HA 0.783 4.903 4.120 -0.001 0.000 0.309 92 V C 0.143 176.359 176.094 0.203 0.000 1.077 92 V CA -0.486 61.969 62.300 0.259 0.000 0.910 92 V CB 1.920 33.924 31.823 0.302 0.000 1.008 92 V HN 0.892 nan 8.190 nan 0.000 0.424 93 G N 2.003 110.919 108.800 0.192 0.000 2.537 93 G HA2 0.843 4.803 3.960 -0.001 0.000 0.308 93 G HA3 0.843 4.803 3.960 -0.001 0.000 0.308 93 G C -0.733 174.317 174.900 0.250 0.000 1.237 93 G CA -0.337 44.887 45.100 0.206 0.000 0.968 93 G HN 1.083 nan 8.290 nan 0.000 0.481 94 S N -0.729 115.107 115.700 0.226 0.000 2.537 94 S HA 0.665 5.135 4.470 -0.001 0.000 0.270 94 S C -1.522 173.044 174.600 -0.056 0.000 1.142 94 S CA -0.878 57.414 58.200 0.154 0.000 0.870 94 S CB 2.528 65.792 63.200 0.106 0.000 1.112 94 S HN 0.682 nan 8.310 nan 0.000 0.466 95 E N 0.859 120.903 120.200 -0.260 0.000 2.191 95 E HA 0.459 4.808 4.350 -0.001 0.000 0.263 95 E C -0.658 175.806 176.600 -0.227 0.000 0.881 95 E CA -0.567 55.543 56.400 -0.484 0.000 0.757 95 E CB 1.356 30.322 29.700 -1.223 0.000 1.147 95 E HN 0.700 nan 8.360 nan 0.000 0.414 96 D N 2.411 122.723 120.400 -0.147 0.000 2.369 96 D HA 0.241 4.881 4.640 -0.001 0.000 0.211 96 D C 0.709 176.965 176.300 -0.073 0.000 1.077 96 D CA 0.119 54.072 54.000 -0.078 0.000 0.842 96 D CB 0.580 41.356 40.800 -0.040 0.000 0.947 96 D HN 0.392 nan 8.370 nan 0.000 0.509 97 G N -0.453 108.285 108.800 -0.104 0.000 3.187 97 G HA2 0.415 4.374 3.960 -0.001 0.000 0.175 97 G HA3 0.415 4.374 3.960 -0.001 0.000 0.175 97 G C 0.162 175.015 174.900 -0.079 0.000 1.112 97 G CA 0.011 45.067 45.100 -0.073 0.000 0.821 97 G HN 0.165 nan 8.290 nan 0.000 0.636 98 T N -1.925 112.596 114.554 -0.055 0.000 3.144 98 T HA 0.167 4.517 4.350 -0.001 0.000 0.290 98 T C 0.746 175.433 174.700 -0.022 0.000 0.966 98 T CA 0.982 63.062 62.100 -0.035 0.000 0.907 98 T CB 0.492 69.353 68.868 -0.013 0.000 1.152 98 T HN 0.427 nan 8.240 nan 0.000 0.532 99 D N 1.871 122.250 120.400 -0.034 0.000 2.349 99 D HA -0.031 4.608 4.640 -0.001 0.000 0.224 99 D C 0.287 176.589 176.300 0.004 0.000 1.029 99 D CA -0.147 53.846 54.000 -0.012 0.000 0.879 99 D CB -1.137 39.655 40.800 -0.014 0.000 0.906 99 D HN 0.602 nan 8.370 nan 0.000 0.528 100 N N 1.272 119.962 118.700 -0.017 0.000 2.705 100 N HA -0.183 4.557 4.740 -0.001 0.000 0.255 100 N C -0.393 175.206 175.510 0.149 0.000 1.008 100 N CA 0.632 53.724 53.050 0.069 0.000 0.742 100 N CB -0.532 38.065 38.487 0.184 0.000 0.906 100 N HN 0.475 nan 8.380 nan 0.000 0.541 101 D N -1.086 119.343 120.400 0.048 0.000 2.392 101 D HA -0.073 4.566 4.640 -0.001 0.000 0.206 101 D C 0.360 176.763 176.300 0.173 0.000 1.046 101 D CA 0.073 54.133 54.000 0.099 0.000 0.865 101 D CB -0.217 40.606 40.800 0.038 0.000 0.969 101 D HN 0.507 nan 8.370 nan 0.000 0.509 102 Y N 0.972 121.283 120.300 0.019 0.000 3.978 102 Y HA -0.294 4.256 4.550 -0.001 0.000 0.219 102 Y C 0.670 176.589 175.900 0.032 0.000 1.153 102 Y CA 0.925 59.040 58.100 0.026 0.000 1.718 102 Y CB -2.299 36.175 38.460 0.024 0.000 1.541 102 Y HN 0.353 nan 8.280 nan 0.000 0.640 103 N N -2.006 116.743 118.700 0.082 0.000 2.177 103 N HA 0.042 4.782 4.740 -0.001 0.000 0.218 103 N C 0.691 176.237 175.510 0.061 0.000 1.182 103 N CA 0.569 53.663 53.050 0.074 0.000 0.882 103 N CB 0.107 38.623 38.487 0.049 0.000 1.052 103 N HN 0.221 nan 8.380 nan 0.000 0.519 104 D N 1.240 121.657 120.400 0.029 0.000 2.158 104 D HA -0.069 4.571 4.640 -0.001 0.000 0.197 104 D C 0.156 176.496 176.300 0.066 0.000 0.995 104 D CA 1.432 55.448 54.000 0.027 0.000 0.846 104 D CB 0.109 40.900 40.800 -0.015 0.000 0.941 104 D HN 0.514 nan 8.370 nan 0.000 0.456 105 A N 0.358 123.233 122.820 0.091 0.000 2.402 105 A HA 0.520 4.840 4.320 -0.001 0.000 0.291 105 A C -0.921 176.765 177.584 0.170 0.000 1.051 105 A CA -0.574 51.543 52.037 0.133 0.000 0.716 105 A CB 1.849 20.920 19.000 0.120 0.000 1.223 105 A HN -0.079 nan 8.150 nan 0.000 0.425 106 V N 2.785 122.837 119.914 0.230 0.000 2.495 106 V HA 0.617 4.737 4.120 -0.001 0.000 0.298 106 V C -0.406 175.905 176.094 0.362 0.000 1.031 106 V CA -0.506 61.945 62.300 0.251 0.000 0.871 106 V CB 1.726 33.656 31.823 0.177 0.000 0.988 106 V HN 0.696 nan 8.190 nan 0.000 0.432 107 V N 5.099 125.196 119.914 0.306 0.000 2.588 107 V HA 0.590 4.710 4.120 -0.001 0.000 0.304 107 V C -0.525 175.749 176.094 0.300 0.000 1.042 107 V CA -0.631 61.862 62.300 0.322 0.000 0.877 107 V CB 2.167 34.164 31.823 0.290 0.000 0.996 107 V HN 0.582 nan 8.190 nan 0.000 0.425 108 V N 5.873 125.984 119.914 0.327 0.000 2.487 108 V HA 0.548 4.667 4.120 -0.001 0.000 0.298 108 V C -0.404 175.839 176.094 0.249 0.000 1.028 108 V CA -0.394 62.075 62.300 0.281 0.000 0.860 108 V CB 1.902 33.936 31.823 0.352 0.000 0.991 108 V HN 0.697 nan 8.190 nan 0.000 0.427 109 I N 6.218 126.902 120.570 0.189 0.000 2.404 109 I HA 0.523 4.692 4.170 -0.001 0.000 0.293 109 I C -0.523 175.707 176.117 0.187 0.000 0.992 109 I CA -0.358 61.084 61.300 0.237 0.000 1.149 109 I CB 1.767 39.861 38.000 0.156 0.000 1.315 109 I HN 0.783 nan 8.210 nan 0.000 0.446 110 N N 6.522 125.357 118.700 0.225 0.000 2.235 110 N HA 0.537 5.276 4.740 -0.001 0.000 0.293 110 N C -1.747 173.899 175.510 0.225 0.000 1.083 110 N CA -0.690 52.349 53.050 -0.018 0.000 0.801 110 N CB 2.444 40.795 38.487 -0.226 0.000 1.559 110 N HN 0.724 nan 8.380 nan 0.000 0.472 111 W N -0.089 121.109 121.300 -0.169 0.000 3.146 111 W HA 0.647 5.307 4.660 -0.000 0.000 0.319 111 W C -3.166 173.276 176.519 -0.128 0.000 1.258 111 W CA -1.466 55.832 57.345 -0.078 0.000 1.189 111 W CB 0.535 29.998 29.460 0.005 0.000 1.412 111 W HN 0.325 nan 8.180 nan 0.000 0.567 112 P HA 0.367 nan 4.420 nan 0.000 0.276 112 P C -0.735 176.625 177.300 0.101 0.000 1.261 112 P CA -0.061 63.160 63.100 0.203 0.000 0.800 112 P CB 1.949 33.734 31.700 0.142 0.000 1.066 113 L N -0.746 120.540 121.223 0.105 0.000 2.299 113 L HA 0.719 5.059 4.340 -0.001 0.000 0.268 113 L C 1.008 177.901 176.870 0.038 0.000 1.012 113 L CA -0.503 54.372 54.840 0.058 0.000 0.816 113 L CB 0.893 42.987 42.059 0.058 0.000 1.355 113 L HN 0.768 nan 8.230 nan 0.000 0.457 114 G N 0.000 108.813 108.800 0.022 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 0.016 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925