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_A DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 T N 2.578 117.110 114.554 -0.037 0.000 2.940 2 T HA 0.466 4.815 4.350 -0.002 0.000 0.309 2 T C -0.180 174.474 174.700 -0.076 0.000 1.056 2 T CA 0.274 62.342 62.100 -0.054 0.000 1.137 2 T CB 0.250 69.079 68.868 -0.066 0.000 0.976 2 T HN 0.528 nan 8.240 nan 0.000 0.547 3 Q N 0.357 120.105 119.800 -0.086 0.000 2.456 3 Q HA 0.541 4.880 4.340 -0.002 0.000 0.283 3 Q C 0.891 176.787 176.000 -0.175 0.000 1.084 3 Q CA -0.367 55.370 55.803 -0.109 0.000 0.801 3 Q CB 2.003 30.720 28.738 -0.036 0.000 1.434 3 Q HN 0.969 nan 8.270 nan 0.000 0.419 4 G N -0.058 108.569 108.800 -0.288 0.000 2.159 4 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.256 4 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.256 4 G C -0.208 174.308 174.900 -0.640 0.000 0.977 4 G CA 0.334 45.231 45.100 -0.338 0.000 0.652 4 G HN 0.324 nan 8.290 nan 0.000 0.531 5 V N 0.660 120.085 119.914 -0.816 0.000 2.417 5 V HA 0.824 4.943 4.120 -0.002 0.000 0.291 5 V C -0.396 175.192 176.094 -0.844 0.000 1.024 5 V CA -0.663 61.266 62.300 -0.618 0.000 0.861 5 V CB 1.298 32.945 31.823 -0.293 0.000 0.985 5 V HN 0.242 nan 8.190 nan 0.000 0.436 6 F N 1.073 121.000 119.950 -0.039 0.000 2.578 6 F HA 0.532 5.059 4.527 -0.000 0.000 0.311 6 F C 0.380 176.118 175.800 -0.103 0.000 1.094 6 F CA -0.738 57.240 58.000 -0.037 0.000 0.923 6 F CB 2.184 41.173 39.000 -0.018 0.000 1.230 6 F HN 0.240 nan 8.300 nan 0.000 0.450 7 T N 4.585 119.206 114.554 0.112 0.000 2.781 7 T HA 0.566 4.915 4.350 -0.002 0.000 0.305 7 T C -0.264 174.393 174.700 -0.072 0.000 1.001 7 T CA -0.324 61.772 62.100 -0.006 0.000 0.950 7 T CB 0.118 68.993 68.868 0.012 0.000 0.955 7 T HN 0.154 nan 8.240 nan 0.000 0.471 8 L N 5.587 126.639 121.223 -0.285 0.000 2.400 8 L HA 0.546 4.885 4.340 -0.002 0.000 0.264 8 L C -1.760 174.912 176.870 -0.329 0.000 1.061 8 L CA -2.297 52.199 54.840 -0.573 0.000 0.799 8 L CB 0.124 41.537 42.059 -1.076 0.000 1.240 8 L HN 0.345 nan 8.230 nan 0.000 0.461 9 P HA 0.110 nan 4.420 nan 0.000 0.269 9 P C -1.075 176.134 177.300 -0.151 0.000 1.209 9 P CA -0.396 62.625 63.100 -0.132 0.000 0.776 9 P CB 0.588 32.252 31.700 -0.060 0.000 0.876 10 A N 2.419 125.189 122.820 -0.083 0.000 2.425 10 A HA 0.090 4.409 4.320 -0.002 0.000 0.242 10 A C 1.005 178.562 177.584 -0.045 0.000 1.077 10 A CA -0.031 51.968 52.037 -0.064 0.000 0.781 10 A CB -0.939 18.038 19.000 -0.038 0.000 1.020 10 A HN 0.858 nan 8.150 nan 0.000 0.494 11 N N -0.536 118.147 118.700 -0.029 0.000 2.707 11 N HA -0.159 4.580 4.740 -0.002 0.000 0.253 11 N C -0.654 174.852 175.510 -0.007 0.000 0.998 11 N CA 0.818 53.861 53.050 -0.010 0.000 0.751 11 N CB -0.594 37.889 38.487 -0.008 0.000 0.920 11 N HN 0.709 nan 8.380 nan 0.000 0.539 12 T N 0.803 115.350 114.554 -0.011 0.000 2.863 12 T HA 0.369 4.718 4.350 -0.002 0.000 0.285 12 T C 0.005 174.744 174.700 0.066 0.000 1.009 12 T CA -0.653 61.446 62.100 -0.002 0.000 0.989 12 T CB 1.551 70.376 68.868 -0.072 0.000 1.004 12 T HN 0.147 nan 8.240 nan 0.000 0.455 13 R N 1.779 122.317 120.500 0.063 0.000 2.490 13 R HA 0.589 4.928 4.340 -0.002 0.000 0.280 13 R C -0.629 175.774 176.300 0.170 0.000 1.077 13 R CA -0.304 55.828 56.100 0.054 0.000 1.065 13 R CB 0.380 30.682 30.300 0.004 0.000 1.003 13 R HN 0.646 nan 8.270 nan 0.000 0.470 14 F N -1.925 118.025 119.950 -0.002 0.000 2.645 14 F HA 0.663 5.188 4.527 -0.002 0.000 0.310 14 F C -0.343 175.500 175.800 0.071 0.000 1.102 14 F CA -1.384 56.651 58.000 0.059 0.000 0.952 14 F CB 1.089 40.093 39.000 0.005 0.000 1.326 14 F HN 0.492 nan 8.300 nan 0.000 0.456 15 G N 0.684 109.613 108.800 0.216 0.000 2.371 15 G HA2 0.574 4.533 3.960 -0.002 0.000 0.326 15 G HA3 0.574 4.533 3.960 -0.002 0.000 0.326 15 G C -1.896 173.156 174.900 0.254 0.000 1.127 15 G CA -1.046 44.116 45.100 0.103 0.000 0.885 15 G HN 1.084 nan 8.290 nan 0.000 0.477 16 V N 1.510 121.539 119.914 0.193 0.000 2.577 16 V HA 0.806 4.926 4.120 -0.002 0.000 0.303 16 V C -0.626 175.617 176.094 0.248 0.000 1.042 16 V CA -0.340 62.146 62.300 0.310 0.000 0.872 16 V CB 2.083 34.143 31.823 0.395 0.000 0.998 16 V HN 0.838 nan 8.190 nan 0.000 0.423 17 T N 5.945 120.594 114.554 0.157 0.000 2.916 17 T HA 0.830 5.179 4.350 -0.002 0.000 0.298 17 T C -0.565 174.047 174.700 -0.146 0.000 1.031 17 T CA -0.076 61.958 62.100 -0.111 0.000 0.993 17 T CB 1.653 70.413 68.868 -0.180 0.000 1.045 17 T HN 1.166 nan 8.240 nan 0.000 0.454 18 A N 2.673 125.284 122.820 -0.347 0.000 2.355 18 A HA 0.912 5.231 4.320 -0.002 0.000 0.317 18 A C -1.345 175.978 177.584 -0.435 0.000 1.094 18 A CA -0.668 51.263 52.037 -0.177 0.000 0.764 18 A CB 0.727 19.791 19.000 0.107 0.000 1.230 18 A HN 0.698 nan 8.150 nan 0.000 0.448 19 F N 0.806 120.781 119.950 0.042 0.000 2.522 19 F HA 0.710 5.236 4.527 -0.002 0.000 0.324 19 F C 0.605 176.426 175.800 0.035 0.000 1.077 19 F CA -0.424 57.590 58.000 0.023 0.000 0.944 19 F CB 2.430 41.446 39.000 0.026 0.000 1.175 19 F HN 0.710 nan 8.300 nan 0.000 0.468 20 A N 1.972 124.909 122.820 0.195 0.000 2.350 20 A HA 0.724 5.043 4.320 -0.002 0.000 0.324 20 A C -0.755 176.891 177.584 0.102 0.000 1.118 20 A CA -0.660 51.451 52.037 0.124 0.000 0.783 20 A CB 0.826 19.872 19.000 0.077 0.000 1.236 20 A HN 0.793 nan 8.150 nan 0.000 0.457 21 N N 1.071 119.816 118.700 0.075 0.000 2.716 21 N HA 0.333 5.072 4.740 -0.002 0.000 0.245 21 N C -1.304 174.225 175.510 0.031 0.000 1.495 21 N CA 0.052 53.132 53.050 0.050 0.000 0.759 21 N CB 1.395 39.909 38.487 0.045 0.000 1.261 21 N HN 0.637 nan 8.380 nan 0.000 0.515 22 S N -0.687 115.030 115.700 0.027 0.000 2.578 22 S HA 0.201 4.670 4.470 -0.002 0.000 0.272 22 S C 0.720 175.329 174.600 0.014 0.000 1.145 22 S CA -0.317 57.892 58.200 0.015 0.000 0.835 22 S CB 0.748 63.955 63.200 0.011 0.000 1.104 22 S HN 0.233 nan 8.310 nan 0.000 0.458 23 S N 1.434 117.139 115.700 0.008 0.000 2.489 23 S HA 0.247 4.716 4.470 -0.002 0.000 0.228 23 S C 1.014 175.620 174.600 0.009 0.000 0.995 23 S CA 0.452 58.657 58.200 0.008 0.000 0.934 23 S CB -0.623 62.579 63.200 0.004 0.000 0.771 23 S HN 1.149 nan 8.310 nan 0.000 0.522 24 G N 0.913 109.718 108.800 0.008 0.000 2.420 24 G HA2 0.473 4.432 3.960 -0.002 0.000 0.284 24 G HA3 0.473 4.432 3.960 -0.002 0.000 0.284 24 G C -0.621 174.289 174.900 0.018 0.000 1.177 24 G CA -0.541 44.565 45.100 0.010 0.000 0.841 24 G HN 0.199 nan 8.290 nan 0.000 0.527 25 T N 2.960 117.525 114.554 0.019 0.000 2.799 25 T HA 0.175 4.524 4.350 -0.002 0.000 0.296 25 T C 0.193 174.911 174.700 0.032 0.000 0.947 25 T CA -0.001 62.114 62.100 0.025 0.000 1.141 25 T CB 0.748 69.629 68.868 0.023 0.000 0.891 25 T HN 0.386 nan 8.240 nan 0.000 0.533 26 Q N 2.556 122.382 119.800 0.043 0.000 2.243 26 Q HA 0.352 4.691 4.340 -0.002 0.000 0.252 26 Q C -0.234 175.805 176.000 0.066 0.000 0.909 26 Q CA -0.152 55.683 55.803 0.055 0.000 0.922 26 Q CB 1.412 30.192 28.738 0.069 0.000 1.215 26 Q HN 0.516 nan 8.270 nan 0.000 0.427 27 T N 1.875 116.465 114.554 0.061 0.000 2.833 27 T HA 0.406 4.755 4.350 -0.002 0.000 0.297 27 T C -0.353 174.384 174.700 0.063 0.000 1.015 27 T CA -0.430 61.706 62.100 0.060 0.000 0.963 27 T CB 0.946 69.836 68.868 0.036 0.000 0.955 27 T HN 0.214 nan 8.240 nan 0.000 0.449 28 V N 4.981 124.946 119.914 0.084 0.000 2.347 28 V HA 0.388 4.507 4.120 -0.002 0.000 0.280 28 V C 0.008 176.077 176.094 -0.042 0.000 1.021 28 V CA -0.946 61.395 62.300 0.068 0.000 0.847 28 V CB 1.032 32.960 31.823 0.175 0.000 0.990 28 V HN 0.803 nan 8.190 nan 0.000 0.444 29 N N 2.966 121.644 118.700 -0.036 0.000 2.430 29 N HA 0.643 5.382 4.740 -0.002 0.000 0.292 29 N C -1.052 174.420 175.510 -0.063 0.000 1.051 29 N CA -0.504 52.500 53.050 -0.077 0.000 0.917 29 N CB 2.311 40.776 38.487 -0.038 0.000 1.164 29 N HN 0.440 nan 8.380 nan 0.000 0.484 30 V N 3.300 123.152 119.914 -0.103 0.000 2.378 30 V HA 0.387 4.506 4.120 -0.002 0.000 0.288 30 V C -0.725 175.365 176.094 -0.007 0.000 1.016 30 V CA -0.735 61.549 62.300 -0.027 0.000 0.840 30 V CB 0.931 32.736 31.823 -0.031 0.000 0.994 30 V HN 0.446 nan 8.190 nan 0.000 0.431 31 L N 5.846 127.080 121.223 0.019 0.000 2.309 31 L HA 0.677 5.016 4.340 -0.002 0.000 0.282 31 L C -0.158 176.732 176.870 0.034 0.000 1.036 31 L CA -0.254 54.593 54.840 0.012 0.000 0.806 31 L CB 1.818 43.875 42.059 -0.003 0.000 1.220 31 L HN 0.370 nan 8.230 nan 0.000 0.429 32 V N 2.759 122.694 119.914 0.035 0.000 2.487 32 V HA 0.370 4.489 4.120 -0.002 0.000 0.298 32 V C 0.278 176.380 176.094 0.013 0.000 1.028 32 V CA -0.801 61.525 62.300 0.044 0.000 0.860 32 V CB 1.429 33.308 31.823 0.093 0.000 0.991 32 V HN 0.859 nan 8.190 nan 0.000 0.427 33 N N 4.646 123.344 118.700 -0.003 0.000 2.727 33 N HA -0.221 4.518 4.740 -0.002 0.000 0.249 33 N C 0.505 176.009 175.510 -0.010 0.000 1.048 33 N CA 1.023 54.067 53.050 -0.010 0.000 0.714 33 N CB -0.884 37.599 38.487 -0.006 0.000 0.959 33 N HN 0.865 nan 8.380 nan 0.000 0.544 34 N N -4.106 114.587 118.700 -0.012 0.000 2.776 34 N HA -0.211 4.528 4.740 -0.002 0.000 0.250 34 N C -0.394 175.109 175.510 -0.011 0.000 1.112 34 N CA 1.605 54.647 53.050 -0.013 0.000 0.733 34 N CB -1.646 36.832 38.487 -0.015 0.000 1.097 34 N HN 0.917 nan 8.380 nan 0.000 0.558 35 E N -0.583 119.612 120.200 -0.008 0.000 2.292 35 E HA 0.544 4.893 4.350 -0.002 0.000 0.272 35 E C -0.339 176.255 176.600 -0.011 0.000 0.881 35 E CA -0.506 55.888 56.400 -0.009 0.000 0.754 35 E CB 0.917 30.613 29.700 -0.008 0.000 1.201 35 E HN 0.106 nan 8.360 nan 0.000 0.425 36 T N 1.673 116.217 114.554 -0.017 0.000 2.829 36 T HA 0.418 4.767 4.350 -0.002 0.000 0.293 36 T C 1.181 175.861 174.700 -0.032 0.000 0.970 36 T CA 0.693 62.776 62.100 -0.028 0.000 1.168 36 T CB 0.753 69.601 68.868 -0.033 0.000 0.911 36 T HN 0.883 nan 8.240 nan 0.000 0.535 37 A N 2.925 125.722 122.820 -0.038 0.000 2.108 37 A HA 0.732 5.051 4.320 -0.002 0.000 0.206 37 A C 1.007 178.538 177.584 -0.088 0.000 1.212 37 A CA 0.411 52.421 52.037 -0.044 0.000 0.843 37 A CB 0.418 19.411 19.000 -0.012 0.000 0.902 37 A HN 0.942 nan 8.150 nan 0.000 0.477 38 A N -1.405 121.327 122.820 -0.147 0.000 2.594 38 A HA 0.664 4.983 4.320 -0.002 0.000 0.295 38 A C -0.867 176.503 177.584 -0.358 0.000 1.071 38 A CA -0.264 51.614 52.037 -0.265 0.000 0.685 38 A CB 0.982 19.751 19.000 -0.385 0.000 1.285 38 A HN 0.140 nan 8.150 nan 0.000 0.405 39 T N 1.695 116.031 114.554 -0.364 0.000 3.011 39 T HA 0.620 4.969 4.350 -0.002 0.000 0.303 39 T C -1.403 173.200 174.700 -0.162 0.000 0.997 39 T CA -0.075 61.862 62.100 -0.271 0.000 1.007 39 T CB 0.326 69.136 68.868 -0.097 0.000 1.017 39 T HN 0.368 nan 8.240 nan 0.000 0.443 40 F N 1.479 121.433 119.950 0.006 0.000 2.492 40 F HA 0.806 5.333 4.527 -0.000 0.000 0.327 40 F C 0.718 176.519 175.800 0.001 0.000 1.079 40 F CA -1.279 56.719 58.000 -0.004 0.000 0.967 40 F CB 2.047 41.040 39.000 -0.012 0.000 1.169 40 F HN 0.442 nan 8.300 nan 0.000 0.472 41 S N 0.617 116.438 115.700 0.201 0.000 2.548 41 S HA 0.888 5.357 4.470 -0.002 0.000 0.276 41 S C -0.616 174.026 174.600 0.071 0.000 1.129 41 S CA -0.100 58.165 58.200 0.109 0.000 0.931 41 S CB 1.419 64.663 63.200 0.074 0.000 1.068 41 S HN 1.214 nan 8.310 nan 0.000 0.480 42 G N 2.213 111.045 108.800 0.053 0.000 2.451 42 G HA2 0.500 4.459 3.960 -0.002 0.000 0.292 42 G HA3 0.500 4.459 3.960 -0.002 0.000 0.292 42 G C -2.385 172.533 174.900 0.031 0.000 1.427 42 G CA -0.399 44.719 45.100 0.030 0.000 0.792 42 G HN 0.643 nan 8.290 nan 0.000 0.498 43 Q N -0.155 119.659 119.800 0.023 0.000 2.331 43 Q HA 0.729 5.068 4.340 -0.002 0.000 0.272 43 Q C -1.442 174.573 176.000 0.025 0.000 1.062 43 Q CA -0.653 55.165 55.803 0.025 0.000 0.806 43 Q CB 2.054 30.804 28.738 0.020 0.000 1.312 43 Q HN 1.146 nan 8.270 nan 0.000 0.431 44 S N 1.096 116.815 115.700 0.031 0.000 2.558 44 S HA 0.451 4.920 4.470 -0.002 0.000 0.277 44 S C -0.468 174.153 174.600 0.036 0.000 1.143 44 S CA 0.198 58.418 58.200 0.033 0.000 0.865 44 S CB 1.015 64.242 63.200 0.044 0.000 1.102 44 S HN 0.667 nan 8.310 nan 0.000 0.454 45 T N 0.463 115.034 114.554 0.029 0.000 3.132 45 T HA 0.351 4.700 4.350 -0.002 0.000 0.274 45 T C 0.254 174.969 174.700 0.026 0.000 1.011 45 T CA -0.195 61.921 62.100 0.025 0.000 0.899 45 T CB -0.383 68.495 68.868 0.017 0.000 1.089 45 T HN 0.396 nan 8.240 nan 0.000 0.543 46 N N 1.556 120.276 118.700 0.033 0.000 2.451 46 N HA 0.220 4.959 4.740 -0.002 0.000 0.271 46 N C 0.153 175.692 175.510 0.048 0.000 1.410 46 N CA -0.212 52.857 53.050 0.031 0.000 0.884 46 N CB -0.268 38.234 38.487 0.025 0.000 1.332 46 N HN 0.220 nan 8.380 nan 0.000 0.498 47 N N -0.714 118.028 118.700 0.069 0.000 2.782 47 N HA -0.205 4.534 4.740 -0.002 0.000 0.251 47 N C -0.661 174.978 175.510 0.215 0.000 1.101 47 N CA 0.821 53.943 53.050 0.119 0.000 0.764 47 N CB -1.232 37.274 38.487 0.031 0.000 1.122 47 N HN 0.450 nan 8.380 nan 0.000 0.561 48 A N -0.509 122.396 122.820 0.142 0.000 2.445 48 A HA 0.442 4.761 4.320 -0.002 0.000 0.242 48 A C 0.655 178.295 177.584 0.093 0.000 1.075 48 A CA -0.071 52.035 52.037 0.114 0.000 0.777 48 A CB 0.609 19.638 19.000 0.049 0.000 1.013 48 A HN 0.228 nan 8.150 nan 0.000 0.493 49 V N 3.176 123.088 119.914 -0.003 0.000 2.572 49 V HA 0.058 4.177 4.120 -0.002 0.000 0.291 49 V C 1.288 177.258 176.094 -0.206 0.000 1.039 49 V CA 0.997 63.146 62.300 -0.253 0.000 1.055 49 V CB 0.632 32.266 31.823 -0.314 0.000 0.969 49 V HN 0.787 nan 8.190 nan 0.000 0.482 50 I N 1.517 121.935 120.570 -0.253 0.000 4.018 50 I HA 0.701 4.870 4.170 -0.002 0.000 0.337 50 I C 0.676 176.592 176.117 -0.336 0.000 1.327 50 I CA 0.141 61.331 61.300 -0.183 0.000 1.100 50 I CB 0.530 38.494 38.000 -0.060 0.000 1.025 50 I HN 0.647 nan 8.210 nan 0.000 0.396 51 G N 0.273 108.679 108.800 -0.655 0.000 2.429 51 G HA2 0.430 4.389 3.960 -0.002 0.000 0.300 51 G HA3 0.430 4.389 3.960 -0.002 0.000 0.300 51 G C -1.415 172.643 174.900 -1.404 0.000 1.598 51 G CA -0.219 44.096 45.100 -1.308 0.000 0.863 51 G HN 0.025 nan 8.290 nan 0.000 0.614 52 T N -0.177 113.783 114.554 -0.990 0.000 3.193 52 T HA 0.713 5.062 4.350 -0.002 0.000 0.332 52 T C -1.104 173.519 174.700 -0.128 0.000 1.208 52 T CA -0.347 61.485 62.100 -0.447 0.000 1.080 52 T CB 1.787 70.483 68.868 -0.286 0.000 1.180 52 T HN 0.932 nan 8.240 nan 0.000 0.469 53 Q N 2.579 122.432 119.800 0.087 0.000 2.575 53 Q HA 0.657 4.996 4.340 -0.002 0.000 0.290 53 Q C -1.962 174.028 176.000 -0.016 0.000 0.963 53 Q CA -0.811 55.047 55.803 0.091 0.000 0.783 53 Q CB 2.266 31.148 28.738 0.241 0.000 1.467 53 Q HN 0.542 nan 8.270 nan 0.000 0.402 54 V N 3.516 123.379 119.914 -0.085 0.000 2.370 54 V HA 0.521 4.640 4.120 -0.002 0.000 0.283 54 V C -0.276 175.643 176.094 -0.290 0.000 1.023 54 V CA -0.342 61.846 62.300 -0.186 0.000 0.857 54 V CB 1.111 32.867 31.823 -0.111 0.000 0.985 54 V HN 0.616 nan 8.190 nan 0.000 0.443 55 L N 3.584 124.443 121.223 -0.606 0.000 2.256 55 L HA 0.659 4.998 4.340 -0.002 0.000 0.261 55 L C -0.228 176.331 176.870 -0.519 0.000 1.022 55 L CA -0.797 53.681 54.840 -0.603 0.000 0.828 55 L CB 2.115 43.714 42.059 -0.767 0.000 1.374 55 L HN 0.534 nan 8.230 nan 0.000 0.436 56 N N -0.391 118.204 118.700 -0.176 0.000 2.372 56 N HA 0.113 4.852 4.740 -0.002 0.000 0.291 56 N C 0.524 176.163 175.510 0.215 0.000 1.024 56 N CA -0.141 52.922 53.050 0.021 0.000 0.873 56 N CB 2.037 40.522 38.487 -0.003 0.000 1.206 56 N HN 0.672 nan 8.380 nan 0.000 0.486 57 S N 1.838 117.699 115.700 0.269 0.000 2.547 57 S HA 0.115 4.584 4.470 -0.002 0.000 0.235 57 S C 1.117 175.737 174.600 0.034 0.000 0.980 57 S CA 0.526 58.809 58.200 0.138 0.000 0.941 57 S CB -0.752 62.383 63.200 -0.108 0.000 0.763 57 S HN 1.056 nan 8.310 nan 0.000 0.532 58 G N 1.073 109.893 108.800 0.033 0.000 2.828 58 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.463 58 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.463 58 G C 0.622 175.515 174.900 -0.013 0.000 1.394 58 G CA 0.231 45.336 45.100 0.007 0.000 0.862 58 G HN 1.131 nan 8.290 nan 0.000 0.540 59 S N -1.020 114.672 115.700 -0.012 0.000 2.382 59 S HA -0.107 4.362 4.470 -0.002 0.000 0.228 59 S C 2.507 177.093 174.600 -0.023 0.000 1.027 59 S CA 2.488 60.679 58.200 -0.016 0.000 0.991 59 S CB -0.468 62.725 63.200 -0.012 0.000 0.823 59 S HN 2.264 nan 8.310 nan 0.000 0.469 60 S N 0.114 115.798 115.700 -0.028 0.000 2.486 60 S HA 0.468 4.937 4.470 -0.002 0.000 0.220 60 S C 1.765 176.334 174.600 -0.053 0.000 1.011 60 S CA 0.584 58.764 58.200 -0.034 0.000 0.921 60 S CB -0.458 62.724 63.200 -0.030 0.000 0.785 60 S HN 1.488 nan 8.310 nan 0.000 0.517 61 G N 1.569 110.327 108.800 -0.070 0.000 2.179 61 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.260 61 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.260 61 G C -0.004 174.811 174.900 -0.143 0.000 0.977 61 G CA 0.354 45.380 45.100 -0.124 0.000 0.641 61 G HN 0.755 nan 8.290 nan 0.000 0.533 62 K N 0.754 121.100 120.400 -0.090 0.000 2.383 62 K HA 0.480 4.799 4.320 -0.002 0.000 0.286 62 K C -0.304 176.245 176.600 -0.086 0.000 1.051 62 K CA -0.230 56.010 56.287 -0.080 0.000 0.974 62 K CB 0.559 33.027 32.500 -0.053 0.000 0.968 62 K HN 0.070 nan 8.250 nan 0.000 0.475 63 V N 4.999 124.855 119.914 -0.098 0.000 2.487 63 V HA 0.263 4.382 4.120 -0.002 0.000 0.298 63 V C -0.670 175.420 176.094 -0.007 0.000 1.028 63 V CA -0.781 61.472 62.300 -0.079 0.000 0.860 63 V CB 1.534 33.196 31.823 -0.269 0.000 0.991 63 V HN 0.841 nan 8.190 nan 0.000 0.427 64 Q N 3.311 123.114 119.800 0.006 0.000 2.356 64 Q HA 0.743 5.082 4.340 -0.002 0.000 0.270 64 Q C -1.975 174.048 176.000 0.038 0.000 1.058 64 Q CA -0.505 55.289 55.803 -0.015 0.000 0.802 64 Q CB 2.488 31.199 28.738 -0.046 0.000 1.303 64 Q HN 0.555 nan 8.270 nan 0.000 0.444 65 V N 3.888 123.835 119.914 0.056 0.000 2.459 65 V HA 0.437 4.556 4.120 -0.002 0.000 0.295 65 V C -0.618 175.508 176.094 0.053 0.000 1.029 65 V CA -0.502 61.855 62.300 0.094 0.000 0.874 65 V CB 1.660 33.600 31.823 0.194 0.000 0.985 65 V HN 0.821 nan 8.190 nan 0.000 0.438 66 Q N 3.006 122.833 119.800 0.044 0.000 2.347 66 Q HA 0.737 5.076 4.340 -0.002 0.000 0.271 66 Q C -1.633 174.394 176.000 0.045 0.000 1.064 66 Q CA -0.696 55.128 55.803 0.034 0.000 0.800 66 Q CB 3.127 31.873 28.738 0.013 0.000 1.304 66 Q HN 0.546 nan 8.270 nan 0.000 0.438 67 V N 1.493 121.438 119.914 0.052 0.000 2.656 67 V HA 0.691 4.810 4.120 -0.002 0.000 0.307 67 V C -0.532 175.586 176.094 0.039 0.000 1.051 67 V CA -0.536 61.798 62.300 0.056 0.000 0.893 67 V CB 1.841 33.710 31.823 0.077 0.000 0.999 67 V HN 0.927 nan 8.190 nan 0.000 0.426 68 S N 2.921 118.642 115.700 0.034 0.000 2.588 68 S HA 0.864 5.333 4.470 -0.002 0.000 0.275 68 S C -1.318 173.296 174.600 0.024 0.000 1.130 68 S CA -0.804 57.410 58.200 0.024 0.000 0.855 68 S CB 2.163 65.374 63.200 0.017 0.000 1.116 68 S HN 0.456 nan 8.310 nan 0.000 0.472 69 V N 2.491 122.414 119.914 0.016 0.000 2.409 69 V HA 0.484 4.603 4.120 -0.002 0.000 0.290 69 V C -0.493 175.607 176.094 0.011 0.000 1.017 69 V CA -0.743 61.565 62.300 0.014 0.000 0.841 69 V CB 0.612 32.440 31.823 0.009 0.000 1.003 69 V HN 1.043 nan 8.190 nan 0.000 0.426 70 N N 4.022 122.730 118.700 0.012 0.000 2.721 70 N HA -0.209 4.530 4.740 -0.002 0.000 0.249 70 N C 1.162 176.676 175.510 0.008 0.000 1.072 70 N CA 1.884 54.940 53.050 0.009 0.000 0.710 70 N CB -1.078 37.413 38.487 0.007 0.000 0.993 70 N HN 1.490 nan 8.380 nan 0.000 0.547 71 G N -2.428 106.378 108.800 0.009 0.000 2.199 71 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.254 71 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.254 71 G C 0.028 174.932 174.900 0.006 0.000 0.982 71 G CA 0.458 45.562 45.100 0.007 0.000 0.632 71 G HN 0.674 nan 8.290 nan 0.000 0.529 72 R N 1.002 121.506 120.500 0.006 0.000 2.229 72 R HA 0.612 4.951 4.340 -0.002 0.000 0.328 72 R C -2.594 173.710 176.300 0.007 0.000 1.009 72 R CA -1.210 54.893 56.100 0.005 0.000 0.864 72 R CB 0.394 30.695 30.300 0.002 0.000 1.085 72 R HN 0.238 nan 8.270 nan 0.000 0.453 73 P HA 0.165 nan 4.420 nan 0.000 0.267 73 P C -0.794 176.514 177.300 0.014 0.000 1.205 73 P CA 0.269 63.377 63.100 0.013 0.000 0.765 73 P CB 0.844 32.551 31.700 0.013 0.000 0.828 74 S N 1.604 117.316 115.700 0.019 0.000 2.616 74 S HA 0.198 4.667 4.470 -0.002 0.000 0.277 74 S C -0.123 174.502 174.600 0.041 0.000 1.234 74 S CA -0.412 57.797 58.200 0.014 0.000 1.028 74 S CB 0.427 63.635 63.200 0.013 0.000 0.988 74 S HN 0.462 nan 8.310 nan 0.000 0.522 75 D N 1.293 121.723 120.400 0.049 0.000 2.350 75 D HA 0.340 4.979 4.640 -0.002 0.000 0.249 75 D C -0.731 175.706 176.300 0.229 0.000 1.119 75 D CA -0.013 54.067 54.000 0.133 0.000 0.886 75 D CB 0.379 41.289 40.800 0.183 0.000 1.195 75 D HN 0.281 nan 8.370 nan 0.000 0.437 76 L N 2.973 124.311 121.223 0.192 0.000 2.330 76 L HA 0.666 5.005 4.340 -0.002 0.000 0.271 76 L C -0.467 176.482 176.870 0.131 0.000 1.013 76 L CA -1.333 53.620 54.840 0.187 0.000 0.816 76 L CB 1.747 43.869 42.059 0.105 0.000 1.287 76 L HN 0.285 nan 8.230 nan 0.000 0.435 77 V N -0.978 119.002 119.914 0.110 0.000 2.841 77 V HA 0.952 5.071 4.120 -0.002 0.000 0.310 77 V C -0.440 175.702 176.094 0.080 0.000 1.090 77 V CA -0.422 61.880 62.300 0.004 0.000 0.930 77 V CB 1.574 33.304 31.823 -0.156 0.000 1.014 77 V HN 0.925 nan 8.190 nan 0.000 0.425 78 S N 1.648 117.397 115.700 0.081 0.000 2.615 78 S HA 1.031 5.500 4.470 -0.002 0.000 0.269 78 S C -0.608 174.107 174.600 0.192 0.000 1.161 78 S CA -0.273 58.043 58.200 0.193 0.000 0.817 78 S CB 1.544 64.894 63.200 0.251 0.000 1.131 78 S HN 2.715 nan 8.310 nan 0.000 0.467 79 A N 0.396 123.393 122.820 0.296 0.000 2.583 79 A HA 0.756 5.076 4.320 -0.002 0.000 0.292 79 A C -1.756 175.971 177.584 0.238 0.000 1.045 79 A CA -0.635 51.543 52.037 0.235 0.000 0.672 79 A CB 1.433 20.499 19.000 0.109 0.000 1.283 79 A HN 0.962 nan 8.150 nan 0.000 0.419 80 Q N 0.692 120.606 119.800 0.188 0.000 2.337 80 Q HA 0.707 5.046 4.340 -0.002 0.000 0.266 80 Q C -1.804 174.229 176.000 0.055 0.000 1.023 80 Q CA -0.624 55.236 55.803 0.094 0.000 0.829 80 Q CB 2.057 30.893 28.738 0.162 0.000 1.306 80 Q HN 0.720 nan 8.270 nan 0.000 0.449 81 V N 5.136 125.067 119.914 0.029 0.000 2.656 81 V HA 0.542 4.661 4.120 -0.002 0.000 0.307 81 V C -0.535 175.576 176.094 0.028 0.000 1.051 81 V CA -0.656 61.662 62.300 0.031 0.000 0.893 81 V CB 1.950 33.780 31.823 0.011 0.000 0.999 81 V HN 0.726 nan 8.190 nan 0.000 0.426 82 I N 5.247 125.818 120.570 0.001 0.000 2.436 82 I HA 0.489 4.658 4.170 -0.002 0.000 0.289 82 I C -0.780 175.336 176.117 -0.001 0.000 1.010 82 I CA -0.449 60.828 61.300 -0.038 0.000 1.098 82 I CB 1.784 39.751 38.000 -0.055 0.000 1.266 82 I HN 0.312 nan 8.210 nan 0.000 0.434 83 L N 4.761 125.992 121.223 0.013 0.000 2.325 83 L HA 0.351 4.690 4.340 -0.002 0.000 0.278 83 L C 1.071 177.937 176.870 -0.005 0.000 1.023 83 L CA -0.530 54.325 54.840 0.024 0.000 0.811 83 L CB 1.648 43.756 42.059 0.081 0.000 1.249 83 L HN 0.721 nan 8.230 nan 0.000 0.431 84 T N 2.200 116.752 114.554 -0.002 0.000 3.799 84 T HA -0.268 4.081 4.350 -0.002 0.000 0.358 84 T C 0.935 175.627 174.700 -0.013 0.000 0.759 84 T CA 1.216 63.312 62.100 -0.006 0.000 1.869 84 T CB -1.264 67.601 68.868 -0.004 0.000 1.837 84 T HN 0.896 nan 8.240 nan 0.000 0.762 85 N N -0.211 118.480 118.700 -0.015 0.000 2.693 85 N HA -0.189 4.550 4.740 -0.002 0.000 0.249 85 N C 0.391 175.886 175.510 -0.024 0.000 1.119 85 N CA 2.011 55.053 53.050 -0.014 0.000 0.717 85 N CB -0.524 37.962 38.487 -0.003 0.000 1.071 85 N HN 0.829 nan 8.380 nan 0.000 0.555 86 E N -1.459 118.710 120.200 -0.051 0.000 2.629 86 E HA 0.082 4.431 4.350 -0.002 0.000 0.196 86 E C -0.763 175.743 176.600 -0.156 0.000 0.977 86 E CA -0.201 56.158 56.400 -0.068 0.000 1.663 86 E CB -0.176 29.502 29.700 -0.038 0.000 2.258 86 E HN 0.228 nan 8.360 nan 0.000 1.079 87 L N 3.073 124.189 121.223 -0.179 0.000 2.265 87 L HA 0.441 4.780 4.340 -0.002 0.000 0.288 87 L C -1.160 175.421 176.870 -0.482 0.000 1.058 87 L CA -0.136 54.516 54.840 -0.312 0.000 0.809 87 L CB 0.811 42.758 42.059 -0.187 0.000 1.179 87 L HN -0.086 nan 8.230 nan 0.000 0.429 88 N N 4.695 122.859 118.700 -0.892 0.000 2.362 88 N HA 0.628 5.367 4.740 -0.002 0.000 0.298 88 N C -1.593 173.204 175.510 -1.189 0.000 1.048 88 N CA -0.078 52.282 53.050 -1.150 0.000 0.858 88 N CB 1.250 38.410 38.487 -2.211 0.000 1.218 88 N HN 0.324 nan 8.380 nan 0.000 0.488 89 F N 0.636 120.259 119.950 -0.546 0.000 2.539 89 F HA 0.657 5.183 4.527 -0.002 0.000 0.318 89 F C -0.179 175.438 175.800 -0.305 0.000 1.135 89 F CA -1.041 56.769 58.000 -0.318 0.000 0.915 89 F CB 1.753 40.643 39.000 -0.182 0.000 1.176 89 F HN 0.404 nan 8.300 nan 0.000 0.440 90 A N 5.432 128.169 122.820 -0.139 0.000 2.273 90 A HA 0.844 5.163 4.320 -0.002 0.000 0.315 90 A C -1.125 176.288 177.584 -0.286 0.000 1.256 90 A CA -0.522 51.184 52.037 -0.552 0.000 0.851 90 A CB 0.449 18.767 19.000 -1.137 0.000 1.172 90 A HN 0.783 nan 8.150 nan 0.000 0.508 91 L N 2.730 123.904 121.223 -0.082 0.000 2.329 91 L HA 0.757 5.096 4.340 -0.002 0.000 0.279 91 L C -0.777 176.242 176.870 0.248 0.000 1.014 91 L CA -0.992 53.911 54.840 0.106 0.000 0.814 91 L CB 1.962 44.072 42.059 0.084 0.000 1.257 91 L HN 0.382 nan 8.230 nan 0.000 0.424 92 V N 1.086 121.148 119.914 0.247 0.000 2.686 92 V HA 0.753 4.872 4.120 -0.002 0.000 0.306 92 V C 0.158 176.379 176.094 0.212 0.000 1.065 92 V CA -0.496 61.962 62.300 0.264 0.000 0.894 92 V CB 1.911 33.915 31.823 0.301 0.000 1.004 92 V HN 0.889 nan 8.190 nan 0.000 0.424 93 G N 2.111 111.032 108.800 0.201 0.000 2.473 93 G HA2 0.815 4.774 3.960 -0.002 0.000 0.321 93 G HA3 0.815 4.774 3.960 -0.002 0.000 0.321 93 G C -0.667 174.399 174.900 0.276 0.000 1.200 93 G CA -0.365 44.869 45.100 0.223 0.000 0.963 93 G HN 1.035 nan 8.290 nan 0.000 0.483 94 S N -0.554 115.294 115.700 0.246 0.000 2.541 94 S HA 0.670 5.139 4.470 -0.002 0.000 0.271 94 S C -1.436 173.135 174.600 -0.049 0.000 1.133 94 S CA -0.891 57.411 58.200 0.170 0.000 0.876 94 S CB 2.558 65.826 63.200 0.115 0.000 1.105 94 S HN 0.639 nan 8.310 nan 0.000 0.470 95 E N 0.884 120.932 120.200 -0.253 0.000 2.191 95 E HA 0.446 4.795 4.350 -0.002 0.000 0.263 95 E C -0.615 175.855 176.600 -0.217 0.000 0.881 95 E CA -0.576 55.540 56.400 -0.473 0.000 0.757 95 E CB 1.333 30.339 29.700 -1.157 0.000 1.147 95 E HN 0.710 nan 8.360 nan 0.000 0.414 96 D N 2.353 122.669 120.400 -0.141 0.000 2.369 96 D HA 0.227 4.866 4.640 -0.002 0.000 0.211 96 D C 0.765 177.024 176.300 -0.070 0.000 1.077 96 D CA 0.176 54.131 54.000 -0.074 0.000 0.842 96 D CB 0.595 41.373 40.800 -0.037 0.000 0.947 96 D HN 0.391 nan 8.370 nan 0.000 0.509 97 G N -0.321 108.419 108.800 -0.099 0.000 3.310 97 G HA2 0.396 4.355 3.960 -0.002 0.000 0.174 97 G HA3 0.396 4.355 3.960 -0.002 0.000 0.174 97 G C 0.385 175.240 174.900 -0.075 0.000 1.097 97 G CA 0.094 45.152 45.100 -0.070 0.000 0.795 97 G HN 0.169 nan 8.290 nan 0.000 0.670 98 T N -1.927 112.594 114.554 -0.056 0.000 3.058 98 T HA 0.142 4.491 4.350 -0.002 0.000 0.278 98 T C 1.015 175.699 174.700 -0.027 0.000 0.974 98 T CA 1.065 63.143 62.100 -0.037 0.000 0.893 98 T CB 0.486 69.345 68.868 -0.016 0.000 1.138 98 T HN 0.398 nan 8.240 nan 0.000 0.529 99 D N 1.831 122.209 120.400 -0.038 0.000 2.347 99 D HA -0.053 4.586 4.640 -0.002 0.000 0.215 99 D C 0.292 176.590 176.300 -0.003 0.000 0.976 99 D CA 0.034 54.025 54.000 -0.016 0.000 0.884 99 D CB -0.744 40.047 40.800 -0.015 0.000 0.915 99 D HN 0.276 nan 8.370 nan 0.000 0.526 100 N N 1.670 120.341 118.700 -0.048 0.000 2.727 100 N HA -0.161 4.578 4.740 -0.002 0.000 0.249 100 N C -0.077 175.511 175.510 0.129 0.000 1.048 100 N CA 1.202 54.254 53.050 0.003 0.000 0.714 100 N CB -1.394 37.206 38.487 0.187 0.000 0.959 100 N HN 0.612 nan 8.380 nan 0.000 0.544 101 D N -1.524 118.891 120.400 0.024 0.000 2.348 101 D HA -0.082 4.557 4.640 -0.002 0.000 0.211 101 D C 0.635 177.034 176.300 0.165 0.000 0.998 101 D CA -0.029 54.025 54.000 0.091 0.000 0.873 101 D CB -0.365 40.456 40.800 0.036 0.000 0.925 101 D HN 0.476 nan 8.370 nan 0.000 0.524 102 Y N 0.743 121.057 120.300 0.024 0.000 3.978 102 Y HA -0.296 4.252 4.550 -0.002 0.000 0.219 102 Y C 0.722 176.646 175.900 0.040 0.000 1.153 102 Y CA 0.895 59.015 58.100 0.032 0.000 1.718 102 Y CB -2.322 36.157 38.460 0.031 0.000 1.541 102 Y HN 0.360 nan 8.280 nan 0.000 0.640 103 N N -2.045 116.708 118.700 0.088 0.000 2.177 103 N HA 0.040 4.779 4.740 -0.002 0.000 0.218 103 N C 0.696 176.246 175.510 0.068 0.000 1.182 103 N CA 0.567 53.667 53.050 0.084 0.000 0.882 103 N CB 0.115 38.636 38.487 0.057 0.000 1.052 103 N HN 0.218 nan 8.380 nan 0.000 0.519 104 D N 1.270 121.690 120.400 0.034 0.000 2.158 104 D HA -0.069 4.570 4.640 -0.002 0.000 0.197 104 D C 0.157 176.498 176.300 0.068 0.000 0.995 104 D CA 1.432 55.450 54.000 0.029 0.000 0.846 104 D CB 0.106 40.899 40.800 -0.012 0.000 0.941 104 D HN 0.515 nan 8.370 nan 0.000 0.456 105 A N 0.411 123.288 122.820 0.094 0.000 2.414 105 A HA 0.509 4.828 4.320 -0.002 0.000 0.286 105 A C -0.898 176.790 177.584 0.172 0.000 1.073 105 A CA -0.577 51.540 52.037 0.133 0.000 0.727 105 A CB 1.808 20.880 19.000 0.120 0.000 1.215 105 A HN -0.080 nan 8.150 nan 0.000 0.430 106 V N 3.046 123.098 119.914 0.230 0.000 2.417 106 V HA 0.548 4.667 4.120 -0.002 0.000 0.291 106 V C -0.352 175.947 176.094 0.342 0.000 1.024 106 V CA -0.461 61.996 62.300 0.263 0.000 0.861 106 V CB 1.584 33.548 31.823 0.234 0.000 0.985 106 V HN 0.667 nan 8.190 nan 0.000 0.436 107 V N 5.546 125.634 119.914 0.290 0.000 2.540 107 V HA 0.544 4.663 4.120 -0.002 0.000 0.302 107 V C -0.384 175.879 176.094 0.282 0.000 1.035 107 V CA -0.637 61.836 62.300 0.289 0.000 0.873 107 V CB 2.062 34.044 31.823 0.266 0.000 0.992 107 V HN 0.575 nan 8.190 nan 0.000 0.428 108 V N 6.194 126.287 119.914 0.298 0.000 2.409 108 V HA 0.533 4.652 4.120 -0.002 0.000 0.291 108 V C -0.298 175.946 176.094 0.249 0.000 1.020 108 V CA -0.374 62.091 62.300 0.275 0.000 0.848 108 V CB 1.803 33.835 31.823 0.349 0.000 0.990 108 V HN 0.695 nan 8.190 nan 0.000 0.430 109 I N 6.377 127.067 120.570 0.201 0.000 2.378 109 I HA 0.511 4.680 4.170 -0.002 0.000 0.291 109 I C -0.506 175.741 176.117 0.217 0.000 0.992 109 I CA -0.365 61.084 61.300 0.249 0.000 1.154 109 I CB 1.728 39.821 38.000 0.155 0.000 1.315 109 I HN 0.769 nan 8.210 nan 0.000 0.448 110 N N 6.612 125.464 118.700 0.252 0.000 2.225 110 N HA 0.542 5.281 4.740 -0.002 0.000 0.298 110 N C -1.715 173.939 175.510 0.240 0.000 1.076 110 N CA -0.687 52.381 53.050 0.030 0.000 0.792 110 N CB 2.444 40.849 38.487 -0.137 0.000 1.498 110 N HN 0.723 nan 8.380 nan 0.000 0.474 111 W N -0.064 121.139 121.300 -0.162 0.000 3.146 111 W HA 0.640 5.299 4.660 -0.001 0.000 0.319 111 W C -3.168 173.268 176.519 -0.138 0.000 1.258 111 W CA -1.466 55.831 57.345 -0.080 0.000 1.189 111 W CB 0.540 30.002 29.460 0.004 0.000 1.412 111 W HN 0.326 nan 8.180 nan 0.000 0.567 112 P HA 0.343 nan 4.420 nan 0.000 0.276 112 P C -0.693 176.666 177.300 0.099 0.000 1.261 112 P CA -0.042 63.177 63.100 0.199 0.000 0.800 112 P CB 1.919 33.700 31.700 0.134 0.000 1.066 113 L N -0.690 120.597 121.223 0.106 0.000 2.299 113 L HA 0.723 5.062 4.340 -0.002 0.000 0.268 113 L C 1.024 177.918 176.870 0.039 0.000 1.012 113 L CA -0.476 54.400 54.840 0.059 0.000 0.816 113 L CB 0.839 42.932 42.059 0.058 0.000 1.355 113 L HN 0.768 nan 8.230 nan 0.000 0.457 114 G N 0.000 108.814 108.800 0.024 0.000 5.446 114 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 114 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 114 G CA 0.000 45.110 45.100 0.017 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925