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 3pgz_1_B DATA FIRST_RESID 2 DATA SEQUENCE AGSLNKVILI GNLGADPEIR RLNSGDQVAN LRIATSESWR DRNTNERKER DATA SEQUENCE TEWHNIVIFN ENLVKVVEQY LKKGSKIYIE GQLQTRKWQD QNGNDRYTTE DATA SEQUENCE IVLQKYRGEL QMLD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.006 19.000 0.011 0.000 0.831 3 G N -0.009 108.796 108.800 0.008 0.000 2.248 3 G HA2 0.204 4.164 3.960 0.000 0.000 0.263 3 G HA3 0.204 4.164 3.960 0.000 0.000 0.263 3 G C 0.188 175.092 174.900 0.007 0.000 1.082 3 G CA 1.183 46.287 45.100 0.007 0.000 0.863 3 G HN 2.265 nan 8.290 nan 0.000 0.495 4 S N -1.653 114.052 115.700 0.009 0.000 2.638 4 S HA 0.901 5.371 4.470 0.000 0.000 0.274 4 S C -1.175 173.432 174.600 0.012 0.000 1.157 4 S CA -0.648 57.558 58.200 0.010 0.000 0.826 4 S CB 2.978 66.184 63.200 0.011 0.000 1.139 4 S HN 1.700 nan 8.310 nan 0.000 0.474 5 L N 1.550 122.780 121.223 0.012 0.000 2.513 5 L HA 0.760 5.101 4.340 0.000 0.000 0.261 5 L C -1.918 174.960 176.870 0.014 0.000 0.945 5 L CA -0.239 54.610 54.840 0.014 0.000 0.848 5 L CB 2.219 44.286 42.059 0.012 0.000 1.334 5 L HN 0.977 nan 8.230 nan 0.000 0.407 6 N N 4.073 122.783 118.700 0.017 0.000 2.577 6 N HA 0.431 5.171 4.740 0.000 0.000 0.275 6 N C -1.864 173.655 175.510 0.015 0.000 1.091 6 N CA -0.380 52.680 53.050 0.016 0.000 0.843 6 N CB 1.078 39.578 38.487 0.022 0.000 1.295 6 N HN 0.693 nan 8.380 nan 0.000 0.530 7 K N 2.858 123.263 120.400 0.008 0.000 2.535 7 K HA 0.489 4.809 4.320 0.000 0.000 0.250 7 K C -1.690 174.902 176.600 -0.013 0.000 0.948 7 K CA -0.604 55.684 56.287 0.002 0.000 0.796 7 K CB 1.621 34.127 32.500 0.009 0.000 1.216 7 K HN 0.157 nan 8.250 nan 0.000 0.432 8 V N 5.636 125.531 119.914 -0.033 0.000 2.555 8 V HA 0.542 4.663 4.120 0.000 0.000 0.302 8 V C -0.334 175.695 176.094 -0.110 0.000 1.038 8 V CA -0.787 61.476 62.300 -0.062 0.000 0.887 8 V CB 1.717 33.502 31.823 -0.065 0.000 0.991 8 V HN 0.683 nan 8.190 nan 0.000 0.434 9 I N 5.716 126.210 120.570 -0.126 0.000 2.447 9 I HA 0.519 4.690 4.170 0.000 0.000 0.287 9 I C -0.932 175.053 176.117 -0.220 0.000 1.023 9 I CA -0.342 60.843 61.300 -0.191 0.000 1.083 9 I CB 1.769 39.739 38.000 -0.051 0.000 1.245 9 I HN 0.339 nan 8.210 nan 0.000 0.434 10 L N 6.899 127.922 121.223 -0.332 0.000 2.370 10 L HA 0.661 5.001 4.340 0.000 0.000 0.266 10 L C -0.802 175.939 176.870 -0.215 0.000 1.002 10 L CA -0.793 53.879 54.840 -0.280 0.000 0.818 10 L CB 2.875 44.716 42.059 -0.363 0.000 1.325 10 L HN 0.449 nan 8.230 nan 0.000 0.418 11 I N 1.184 121.691 120.570 -0.105 0.000 2.478 11 I HA 0.738 4.908 4.170 0.000 0.000 0.287 11 I C 0.076 176.164 176.117 -0.048 0.000 1.042 11 I CA -0.183 61.101 61.300 -0.026 0.000 1.067 11 I CB 1.962 39.991 38.000 0.048 0.000 1.233 11 I HN 0.757 nan 8.210 nan 0.000 0.431 12 G N 4.392 113.167 108.800 -0.041 0.000 2.554 12 G HA2 0.418 4.378 3.960 0.000 0.000 0.306 12 G HA3 0.418 4.378 3.960 0.000 0.000 0.306 12 G C -1.936 172.955 174.900 -0.015 0.000 1.320 12 G CA -0.567 44.509 45.100 -0.041 0.000 0.800 12 G HN 0.402 nan 8.290 nan 0.000 0.481 13 N N -0.578 118.113 118.700 -0.015 0.000 2.284 13 N HA 0.592 5.332 4.740 0.000 0.000 0.300 13 N C -0.723 174.829 175.510 0.070 0.000 1.047 13 N CA -0.628 52.435 53.050 0.021 0.000 0.821 13 N CB 1.952 40.447 38.487 0.013 0.000 1.337 13 N HN 0.309 nan 8.380 nan 0.000 0.482 14 L N 1.068 122.345 121.223 0.090 0.000 2.462 14 L HA 0.208 4.549 4.340 0.000 0.000 0.272 14 L C 1.867 178.856 176.870 0.199 0.000 1.166 14 L CA 0.548 55.469 54.840 0.135 0.000 0.880 14 L CB 0.258 42.372 42.059 0.092 0.000 1.142 14 L HN 0.838 nan 8.230 nan 0.000 0.473 15 G N 2.273 111.274 108.800 0.336 0.000 2.484 15 G HA2 0.314 4.274 3.960 0.000 0.000 0.218 15 G HA3 0.314 4.274 3.960 0.000 0.000 0.218 15 G C 0.444 175.419 174.900 0.126 0.000 1.130 15 G CA 0.813 46.127 45.100 0.357 0.000 0.784 15 G HN 0.797 nan 8.290 nan 0.000 0.543 16 A N -0.608 122.263 122.820 0.086 0.000 2.602 16 A HA 0.550 4.870 4.320 0.000 0.000 0.290 16 A C -1.517 176.089 177.584 0.036 0.000 1.114 16 A CA -0.710 51.348 52.037 0.035 0.000 0.683 16 A CB 0.677 19.672 19.000 -0.008 0.000 1.281 16 A HN -0.019 nan 8.150 nan 0.000 0.416 17 D N 1.796 122.208 120.400 0.021 0.000 2.472 17 D HA 0.337 4.977 4.640 0.000 0.000 0.237 17 D C -2.144 174.163 176.300 0.011 0.000 1.141 17 D CA 0.072 54.082 54.000 0.017 0.000 0.875 17 D CB 0.125 40.930 40.800 0.008 0.000 1.192 17 D HN 0.200 nan 8.370 nan 0.000 0.450 18 P HA 0.016 nan 4.420 nan 0.000 0.267 18 P C -0.266 177.027 177.300 -0.011 0.000 1.200 18 P CA 0.126 63.227 63.100 0.002 0.000 0.772 18 P CB 0.543 32.245 31.700 0.003 0.000 0.855 19 E N 2.714 122.902 120.200 -0.021 0.000 2.092 19 E HA 0.265 4.615 4.350 0.000 0.000 0.271 19 E C -0.812 175.767 176.600 -0.035 0.000 0.919 19 E CA -0.497 55.886 56.400 -0.028 0.000 0.760 19 E CB 0.399 30.079 29.700 -0.034 0.000 1.106 19 E HN 0.262 nan 8.360 nan 0.000 0.408 20 I N 4.900 125.453 120.570 -0.028 0.000 2.330 20 I HA 0.380 4.551 4.170 0.000 0.000 0.289 20 I C 0.217 176.320 176.117 -0.023 0.000 1.001 20 I CA -0.467 60.816 61.300 -0.028 0.000 1.193 20 I CB 1.066 39.052 38.000 -0.022 0.000 1.345 20 I HN 0.450 nan 8.210 nan 0.000 0.461 21 R N 4.535 125.022 120.500 -0.022 0.000 2.711 21 R HA 0.568 4.908 4.340 0.000 0.000 0.284 21 R C -0.283 176.016 176.300 -0.001 0.000 0.968 21 R CA -0.948 55.145 56.100 -0.013 0.000 0.924 21 R CB 2.746 33.038 30.300 -0.013 0.000 1.162 21 R HN 0.468 nan 8.270 nan 0.000 0.465 22 R N 3.041 123.542 120.500 0.001 0.000 2.229 22 R HA 0.296 4.636 4.340 0.000 0.000 0.332 22 R C -0.353 175.954 176.300 0.011 0.000 0.989 22 R CA -0.398 55.707 56.100 0.009 0.000 0.842 22 R CB 0.558 30.860 30.300 0.004 0.000 1.119 22 R HN 0.499 nan 8.270 nan 0.000 0.456 23 L N 2.701 123.938 121.223 0.023 0.000 2.476 23 L HA 0.055 4.396 4.340 0.000 0.000 0.264 23 L C 2.196 179.071 176.870 0.009 0.000 1.224 23 L CA 0.655 55.507 54.840 0.020 0.000 0.821 23 L CB 0.282 42.362 42.059 0.036 0.000 1.101 23 L HN 0.880 nan 8.230 nan 0.000 0.488 24 N N 0.185 118.887 118.700 0.003 0.000 2.192 24 N HA -0.217 4.523 4.740 0.000 0.000 0.188 24 N C 1.775 177.285 175.510 -0.001 0.000 1.013 24 N CA 1.684 54.733 53.050 -0.001 0.000 0.863 24 N CB -0.719 37.766 38.487 -0.004 0.000 0.990 24 N HN 0.817 nan 8.380 nan 0.000 0.430 25 S N -1.975 113.724 115.700 -0.001 0.000 2.500 25 S HA 0.291 4.761 4.470 0.000 0.000 0.239 25 S C 2.029 176.629 174.600 0.001 0.000 0.989 25 S CA 1.260 59.458 58.200 -0.003 0.000 0.951 25 S CB -0.581 62.613 63.200 -0.009 0.000 0.759 25 S HN 1.782 nan 8.310 nan 0.000 0.523 26 G N 0.685 109.488 108.800 0.004 0.000 2.241 26 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 26 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 26 G C -0.376 174.530 174.900 0.011 0.000 0.998 26 G CA 0.054 45.158 45.100 0.006 0.000 0.621 26 G HN 0.585 nan 8.290 nan 0.000 0.519 27 D N 1.945 122.354 120.400 0.015 0.000 2.458 27 D HA 0.402 5.043 4.640 0.000 0.000 0.243 27 D C 0.889 177.216 176.300 0.044 0.000 1.146 27 D CA 0.531 54.548 54.000 0.029 0.000 0.877 27 D CB 0.545 41.364 40.800 0.032 0.000 1.176 27 D HN 0.529 nan 8.370 nan 0.000 0.461 28 Q N 0.463 120.288 119.800 0.043 0.000 2.259 28 Q HA 0.541 4.881 4.340 0.000 0.000 0.246 28 Q C -0.690 175.344 176.000 0.057 0.000 0.920 28 Q CA -0.672 55.152 55.803 0.035 0.000 0.895 28 Q CB 2.484 31.231 28.738 0.015 0.000 1.220 28 Q HN 0.258 nan 8.270 nan 0.000 0.439 29 V N 0.652 120.577 119.914 0.019 0.000 2.760 29 V HA 0.775 4.895 4.120 0.000 0.000 0.309 29 V C -1.588 174.446 176.094 -0.100 0.000 1.077 29 V CA -0.493 61.773 62.300 -0.057 0.000 0.910 29 V CB 1.874 33.671 31.823 -0.044 0.000 1.008 29 V HN 0.852 nan 8.190 nan 0.000 0.424 30 A N 4.852 127.581 122.820 -0.152 0.000 2.304 30 A HA 0.829 5.149 4.320 0.000 0.000 0.323 30 A C -0.514 176.979 177.584 -0.152 0.000 1.195 30 A CA -0.611 51.356 52.037 -0.116 0.000 0.826 30 A CB 0.571 19.523 19.000 -0.081 0.000 1.184 30 A HN 0.916 nan 8.150 nan 0.000 0.496 31 N N 0.885 119.523 118.700 -0.103 0.000 2.392 31 N HA 0.639 5.379 4.740 0.000 0.000 0.283 31 N C -1.195 174.288 175.510 -0.045 0.000 1.003 31 N CA -0.264 52.733 53.050 -0.088 0.000 0.892 31 N CB 1.507 39.948 38.487 -0.076 0.000 1.193 31 N HN 0.452 nan 8.380 nan 0.000 0.487 32 L N 1.045 122.253 121.223 -0.026 0.000 2.323 32 L HA 0.604 4.945 4.340 0.000 0.000 0.265 32 L C -0.025 176.877 176.870 0.053 0.000 1.012 32 L CA -0.777 54.072 54.840 0.015 0.000 0.820 32 L CB 1.584 43.653 42.059 0.017 0.000 1.334 32 L HN 0.450 nan 8.230 nan 0.000 0.427 33 R N 1.883 122.443 120.500 0.101 0.000 2.476 33 R HA 0.744 5.085 4.340 0.000 0.000 0.305 33 R C -1.673 174.815 176.300 0.312 0.000 0.965 33 R CA -0.427 55.790 56.100 0.195 0.000 0.867 33 R CB 0.978 31.352 30.300 0.122 0.000 1.176 33 R HN 0.497 nan 8.270 nan 0.000 0.447 34 I N 3.209 123.982 120.570 0.339 0.000 2.474 34 I HA 0.482 4.652 4.170 0.000 0.000 0.294 34 I C -0.107 176.100 176.117 0.150 0.000 1.005 34 I CA -0.898 60.538 61.300 0.227 0.000 1.113 34 I CB 1.697 39.767 38.000 0.118 0.000 1.289 34 I HN 0.789 nan 8.210 nan 0.000 0.436 35 A N 4.518 127.232 122.820 -0.177 0.000 2.292 35 A HA 0.781 5.101 4.320 0.000 0.000 0.319 35 A C 0.070 177.499 177.584 -0.260 0.000 1.206 35 A CA -0.370 51.283 52.037 -0.640 0.000 0.835 35 A CB 0.714 19.050 19.000 -1.106 0.000 1.164 35 A HN 0.786 nan 8.150 nan 0.000 0.505 36 T N -0.457 113.986 114.554 -0.186 0.000 2.887 36 T HA 0.829 5.179 4.350 0.000 0.000 0.288 36 T C -0.197 174.443 174.700 -0.101 0.000 1.021 36 T CA -0.031 62.029 62.100 -0.065 0.000 1.000 36 T CB 1.465 70.381 68.868 0.080 0.000 1.034 36 T HN 1.616 nan 8.240 nan 0.000 0.467 37 S N 0.844 116.511 115.700 -0.054 0.000 2.638 37 S HA 0.800 5.270 4.470 0.000 0.000 0.274 37 S C -1.405 173.215 174.600 0.033 0.000 1.157 37 S CA -0.928 57.258 58.200 -0.024 0.000 0.826 37 S CB 2.242 65.410 63.200 -0.053 0.000 1.139 37 S HN 0.976 nan 8.310 nan 0.000 0.474 38 E N -0.343 119.913 120.200 0.093 0.000 2.390 38 E HA 0.694 5.044 4.350 0.000 0.000 0.277 38 E C -1.600 175.143 176.600 0.238 0.000 0.939 38 E CA -0.629 55.873 56.400 0.170 0.000 0.769 38 E CB 2.445 32.280 29.700 0.226 0.000 1.251 38 E HN 0.667 nan 8.360 nan 0.000 0.450 39 S N 1.125 116.977 115.700 0.253 0.000 2.599 39 S HA 0.793 5.263 4.470 0.000 0.000 0.287 39 S C -1.745 173.082 174.600 0.378 0.000 1.105 39 S CA -0.729 57.583 58.200 0.186 0.000 0.899 39 S CB 1.092 64.317 63.200 0.043 0.000 1.100 39 S HN 0.552 nan 8.310 nan 0.000 0.482 40 W N 0.894 122.191 121.300 -0.005 0.000 3.161 40 W HA 0.585 5.245 4.660 0.001 0.000 0.314 40 W C -1.531 174.987 176.519 -0.002 0.000 1.245 40 W CA -0.989 56.354 57.345 -0.004 0.000 1.191 40 W CB 0.549 30.007 29.460 -0.003 0.000 1.392 40 W HN 0.646 nan 8.180 nan 0.000 0.568 41 R N 2.820 123.412 120.500 0.153 0.000 2.265 41 R HA 0.110 4.450 4.340 0.000 0.000 0.314 41 R C -0.022 176.401 176.300 0.204 0.000 1.053 41 R CA -0.399 55.736 56.100 0.058 0.000 0.931 41 R CB 0.731 31.073 30.300 0.070 0.000 1.024 41 R HN 0.586 nan 8.270 nan 0.000 0.457 42 D N 3.435 123.883 120.400 0.080 0.000 2.434 42 D HA -0.051 4.589 4.640 0.000 0.000 0.252 42 D C 0.521 176.898 176.300 0.129 0.000 1.185 42 D CA 0.008 54.118 54.000 0.183 0.000 0.886 42 D CB 0.909 41.764 40.800 0.091 0.000 1.148 42 D HN 0.449 nan 8.370 nan 0.000 0.483 43 R N 3.034 123.618 120.500 0.139 0.000 2.159 43 R HA -0.078 4.262 4.340 0.000 0.000 0.237 43 R C 1.292 177.626 176.300 0.056 0.000 1.131 43 R CA 0.949 57.099 56.100 0.084 0.000 0.982 43 R CB -0.127 30.214 30.300 0.068 0.000 0.868 43 R HN 0.518 nan 8.270 nan 0.000 0.453 44 N N -1.609 117.125 118.700 0.057 0.000 2.436 44 N HA -0.036 4.704 4.740 0.000 0.000 0.178 44 N C 1.359 176.887 175.510 0.030 0.000 1.026 44 N CA 1.670 54.743 53.050 0.039 0.000 0.880 44 N CB 0.013 38.523 38.487 0.038 0.000 1.061 44 N HN 0.344 nan 8.380 nan 0.000 0.434 45 T N -1.783 112.789 114.554 0.031 0.000 3.057 45 T HA 0.117 4.467 4.350 0.000 0.000 0.254 45 T C 0.531 175.235 174.700 0.007 0.000 1.094 45 T CA 0.090 62.199 62.100 0.016 0.000 1.088 45 T CB 0.175 69.049 68.868 0.010 0.000 0.934 45 T HN -0.011 nan 8.240 nan 0.000 0.497 46 N N 1.011 119.719 118.700 0.014 0.000 2.815 46 N HA -0.147 4.593 4.740 0.000 0.000 0.247 46 N C -0.623 174.874 175.510 -0.021 0.000 1.030 46 N CA 1.065 54.118 53.050 0.004 0.000 0.881 46 N CB -1.479 37.011 38.487 0.004 0.000 1.134 46 N HN 0.723 nan 8.380 nan 0.000 0.582 47 E N 0.616 120.794 120.200 -0.036 0.000 2.392 47 E HA 0.118 4.468 4.350 0.000 0.000 0.264 47 E C 0.605 177.124 176.600 -0.134 0.000 1.024 47 E CA -0.220 56.136 56.400 -0.075 0.000 0.903 47 E CB 0.585 30.239 29.700 -0.077 0.000 0.963 47 E HN 0.082 nan 8.360 nan 0.000 0.432 48 R N 2.456 122.866 120.500 -0.151 0.000 2.234 48 R HA 0.160 4.500 4.340 0.000 0.000 0.324 48 R C -0.791 175.301 176.300 -0.346 0.000 1.054 48 R CA 0.213 56.184 56.100 -0.214 0.000 0.912 48 R CB 0.342 30.558 30.300 -0.141 0.000 1.030 48 R HN 0.327 nan 8.270 nan 0.000 0.455 49 K N 1.986 122.000 120.400 -0.642 0.000 2.295 49 K HA 0.723 5.043 4.320 0.000 0.000 0.239 49 K C -0.944 175.078 176.600 -0.962 0.000 0.991 49 K CA -0.550 55.176 56.287 -0.935 0.000 0.845 49 K CB 1.994 33.633 32.500 -1.435 0.000 1.197 49 K HN 0.627 nan 8.250 nan 0.000 0.441 50 E N 1.532 121.306 120.200 -0.710 0.000 2.363 50 E HA 0.470 4.820 4.350 0.000 0.000 0.281 50 E C -1.643 174.916 176.600 -0.069 0.000 0.953 50 E CA -0.912 55.326 56.400 -0.270 0.000 0.778 50 E CB 2.147 31.760 29.700 -0.145 0.000 1.220 50 E HN 0.544 nan 8.360 nan 0.000 0.431 51 R N 1.028 121.616 120.500 0.147 0.000 2.566 51 R HA 0.620 4.960 4.340 0.000 0.000 0.271 51 R C -1.238 175.113 176.300 0.085 0.000 1.071 51 R CA -0.361 55.839 56.100 0.166 0.000 0.915 51 R CB 2.216 32.707 30.300 0.318 0.000 1.228 51 R HN 0.612 nan 8.270 nan 0.000 0.449 52 T N 2.419 116.978 114.554 0.009 0.000 2.824 52 T HA 0.287 4.637 4.350 0.000 0.000 0.280 52 T C -0.968 173.629 174.700 -0.172 0.000 0.995 52 T CA -0.461 61.566 62.100 -0.122 0.000 1.009 52 T CB 1.573 70.335 68.868 -0.176 0.000 0.955 52 T HN 0.453 nan 8.240 nan 0.000 0.452 53 E N 1.599 121.629 120.200 -0.284 0.000 2.199 53 E HA 0.504 4.854 4.350 0.000 0.000 0.269 53 E C -1.751 174.504 176.600 -0.576 0.000 0.899 53 E CA -0.672 55.543 56.400 -0.309 0.000 0.772 53 E CB 0.933 30.503 29.700 -0.217 0.000 1.155 53 E HN 0.544 nan 8.360 nan 0.000 0.408 54 W N 3.463 124.573 121.300 -0.316 0.000 2.520 54 W HA 0.425 5.085 4.660 0.000 0.000 0.323 54 W C -0.127 176.150 176.519 -0.403 0.000 1.062 54 W CA -0.532 56.667 57.345 -0.243 0.000 1.215 54 W CB 1.258 30.660 29.460 -0.097 0.000 1.340 54 W HN 0.387 nan 8.180 nan 0.000 0.516 55 H N 2.182 121.396 119.070 0.240 0.000 2.589 55 H HA 0.270 4.826 4.556 0.000 0.000 0.351 55 H C -1.100 174.302 175.328 0.123 0.000 1.074 55 H CA -0.970 55.154 56.048 0.127 0.000 1.203 55 H CB 1.699 31.491 29.762 0.050 0.000 1.558 55 H HN 0.394 nan 8.280 nan 0.000 0.522 56 N N 2.881 121.691 118.700 0.183 0.000 2.425 56 N HA 0.227 4.968 4.740 0.000 0.000 0.268 56 N C -0.589 174.965 175.510 0.073 0.000 0.991 56 N CA -0.510 52.605 53.050 0.109 0.000 0.931 56 N CB 1.170 39.700 38.487 0.071 0.000 1.130 56 N HN 0.283 nan 8.380 nan 0.000 0.493 57 I N 2.455 123.047 120.570 0.037 0.000 2.412 57 I HA 0.391 4.561 4.170 0.000 0.000 0.296 57 I C -0.265 175.807 176.117 -0.075 0.000 0.987 57 I CA -1.124 60.168 61.300 -0.013 0.000 1.180 57 I CB 1.469 39.458 38.000 -0.019 0.000 1.340 57 I HN 0.193 nan 8.210 nan 0.000 0.455 58 V N 7.210 127.045 119.914 -0.131 0.000 2.531 58 V HA 0.509 4.629 4.120 0.000 0.000 0.301 58 V C -0.161 175.692 176.094 -0.401 0.000 1.034 58 V CA -0.510 61.617 62.300 -0.289 0.000 0.865 58 V CB 2.170 33.804 31.823 -0.316 0.000 0.995 58 V HN 0.435 nan 8.190 nan 0.000 0.424 59 I N 4.722 125.019 120.570 -0.456 0.000 2.382 59 I HA 0.392 4.562 4.170 0.000 0.000 0.286 59 I C -0.116 175.740 176.117 -0.435 0.000 1.002 59 I CA -0.110 60.988 61.300 -0.337 0.000 1.135 59 I CB 1.627 39.529 38.000 -0.163 0.000 1.288 59 I HN 0.517 nan 8.210 nan 0.000 0.448 60 F N 2.204 122.129 119.950 -0.041 0.000 2.717 60 F HA 0.144 4.671 4.527 0.000 0.000 0.295 60 F C 1.421 177.165 175.800 -0.092 0.000 1.117 60 F CA -0.248 57.715 58.000 -0.062 0.000 1.361 60 F CB -0.102 38.857 39.000 -0.067 0.000 1.112 60 F HN 0.404 nan 8.300 nan 0.000 0.594 61 N N 2.333 121.064 118.700 0.051 0.000 2.427 61 N HA -0.114 4.626 4.740 0.000 0.000 0.269 61 N C 1.518 177.020 175.510 -0.014 0.000 1.235 61 N CA 0.388 53.426 53.050 -0.020 0.000 0.934 61 N CB 0.424 38.907 38.487 -0.008 0.000 1.121 61 N HN 0.283 nan 8.380 nan 0.000 0.480 62 E N 4.245 124.427 120.200 -0.030 0.000 2.114 62 E HA -0.334 4.016 4.350 0.000 0.000 0.199 62 E C 0.832 177.438 176.600 0.010 0.000 1.008 62 E CA 1.607 58.003 56.400 -0.008 0.000 0.810 62 E CB -0.116 29.575 29.700 -0.015 0.000 0.739 62 E HN 0.740 nan 8.360 nan 0.000 0.456 63 N N 0.111 118.821 118.700 0.017 0.000 2.120 63 N HA -0.110 4.630 4.740 0.000 0.000 0.188 63 N C 2.154 177.687 175.510 0.039 0.000 1.024 63 N CA 1.523 54.594 53.050 0.035 0.000 0.852 63 N CB -0.226 38.288 38.487 0.046 0.000 1.003 63 N HN 0.233 nan 8.380 nan 0.000 0.424 64 L N -0.750 120.490 121.223 0.029 0.000 2.179 64 L HA 0.009 4.349 4.340 0.000 0.000 0.208 64 L C 2.160 179.044 176.870 0.023 0.000 1.096 64 L CA 0.289 55.148 54.840 0.031 0.000 0.779 64 L CB -0.389 41.681 42.059 0.019 0.000 0.922 64 L HN 0.030 nan 8.230 nan 0.000 0.443 65 V N 0.578 120.496 119.914 0.006 0.000 2.282 65 V HA -0.332 3.788 4.120 0.000 0.000 0.249 65 V C 2.496 178.598 176.094 0.013 0.000 1.057 65 V CA 1.972 64.270 62.300 -0.002 0.000 1.032 65 V CB -0.535 31.283 31.823 -0.009 0.000 0.645 65 V HN 0.436 nan 8.190 nan 0.000 0.447 66 K N -0.527 119.886 120.400 0.021 0.000 2.148 66 K HA -0.105 4.215 4.320 0.000 0.000 0.204 66 K C 2.001 178.631 176.600 0.051 0.000 1.050 66 K CA 1.174 57.475 56.287 0.022 0.000 0.942 66 K CB -0.345 32.169 32.500 0.024 0.000 0.724 66 K HN 0.337 nan 8.250 nan 0.000 0.446 67 V N 0.855 120.826 119.914 0.095 0.000 2.295 67 V HA -0.245 3.875 4.120 0.000 0.000 0.246 67 V C 2.226 178.432 176.094 0.186 0.000 1.049 67 V CA 1.563 63.981 62.300 0.197 0.000 1.024 67 V CB -0.374 31.547 31.823 0.162 0.000 0.648 67 V HN 0.080 nan 8.190 nan 0.000 0.447 68 V N -0.115 119.858 119.914 0.097 0.000 2.255 68 V HA -0.348 3.773 4.120 0.000 0.000 0.247 68 V C 2.456 178.578 176.094 0.046 0.000 1.051 68 V CA 2.496 64.838 62.300 0.070 0.000 1.018 68 V CB -0.671 31.168 31.823 0.026 0.000 0.641 68 V HN 0.664 nan 8.190 nan 0.000 0.445 69 E N -0.282 119.927 120.200 0.014 0.000 2.086 69 E HA -0.360 3.990 4.350 0.000 0.000 0.200 69 E C 2.310 178.876 176.600 -0.057 0.000 1.012 69 E CA 2.233 58.622 56.400 -0.019 0.000 0.812 69 E CB -0.129 29.557 29.700 -0.024 0.000 0.743 69 E HN 0.707 nan 8.360 nan 0.000 0.453 70 Q N -1.419 118.318 119.800 -0.105 0.000 2.083 70 Q HA -0.149 4.192 4.340 0.000 0.000 0.198 70 Q C 1.155 176.948 176.000 -0.346 0.000 0.969 70 Q CA 1.479 57.096 55.803 -0.310 0.000 0.838 70 Q CB 0.095 28.501 28.738 -0.554 0.000 0.900 70 Q HN 0.379 nan 8.270 nan 0.000 0.436 71 Y N -0.798 119.505 120.300 0.006 0.000 2.483 71 Y HA 0.321 4.871 4.550 0.000 0.000 0.258 71 Y C 0.122 176.027 175.900 0.009 0.000 1.083 71 Y CA -0.311 57.794 58.100 0.008 0.000 1.283 71 Y CB 0.896 39.362 38.460 0.010 0.000 1.178 71 Y HN -0.038 nan 8.280 nan 0.000 0.515 72 L N 1.156 122.465 121.223 0.142 0.000 2.325 72 L HA 0.733 5.073 4.340 0.000 0.000 0.279 72 L C 0.094 177.001 176.870 0.060 0.000 1.054 72 L CA -0.460 54.437 54.840 0.096 0.000 0.804 72 L CB 1.074 43.180 42.059 0.078 0.000 1.200 72 L HN -0.013 nan 8.230 nan 0.000 0.436 73 K N 2.454 122.887 120.400 0.056 0.000 2.522 73 K HA 0.421 4.741 4.320 0.000 0.000 0.275 73 K C -0.731 175.898 176.600 0.048 0.000 1.006 73 K CA -0.891 55.422 56.287 0.043 0.000 0.890 73 K CB 1.281 33.804 32.500 0.039 0.000 1.475 73 K HN 0.561 nan 8.250 nan 0.000 0.441 74 K N 0.177 120.603 120.400 0.044 0.000 2.530 74 K HA 0.183 4.503 4.320 0.000 0.000 0.280 74 K C 1.132 177.767 176.600 0.057 0.000 1.004 74 K CA 2.228 58.548 56.287 0.055 0.000 1.071 74 K CB -0.425 32.103 32.500 0.046 0.000 0.876 74 K HN 1.558 nan 8.250 nan 0.000 0.487 75 G N 2.344 111.186 108.800 0.070 0.000 2.225 75 G HA2 -0.277 3.683 3.960 0.000 0.000 0.254 75 G HA3 -0.277 3.683 3.960 0.000 0.000 0.254 75 G C 0.005 174.935 174.900 0.050 0.000 0.988 75 G CA 0.347 45.483 45.100 0.060 0.000 0.625 75 G HN 0.657 nan 8.290 nan 0.000 0.527 76 S N 0.820 116.551 115.700 0.051 0.000 2.552 76 S HA 0.359 4.829 4.470 0.000 0.000 0.289 76 S C 0.390 175.014 174.600 0.040 0.000 1.304 76 S CA 0.429 58.657 58.200 0.046 0.000 1.063 76 S CB 1.438 64.670 63.200 0.054 0.000 0.848 76 S HN 0.565 nan 8.310 nan 0.000 0.499 77 K N 3.257 123.676 120.400 0.031 0.000 2.213 77 K HA 0.564 4.884 4.320 0.000 0.000 0.270 77 K C -0.416 176.201 176.600 0.028 0.000 1.002 77 K CA -0.536 55.766 56.287 0.025 0.000 0.868 77 K CB 0.385 32.896 32.500 0.019 0.000 1.093 77 K HN 0.716 nan 8.250 nan 0.000 0.454 78 I N 0.687 121.275 120.570 0.029 0.000 3.042 78 I HA 0.479 4.649 4.170 0.000 0.000 0.310 78 I C -1.587 174.571 176.117 0.068 0.000 1.117 78 I CA -1.259 60.067 61.300 0.044 0.000 1.003 78 I CB 1.690 39.706 38.000 0.026 0.000 1.228 78 I HN 0.612 nan 8.210 nan 0.000 0.443 79 Y N 5.080 125.362 120.300 -0.030 0.000 2.360 79 Y HA 0.805 5.355 4.550 0.000 0.000 0.337 79 Y C -1.068 174.812 175.900 -0.032 0.000 1.039 79 Y CA -0.728 57.351 58.100 -0.035 0.000 1.109 79 Y CB 1.387 39.828 38.460 -0.032 0.000 1.201 79 Y HN 0.624 nan 8.280 nan 0.000 0.458 80 I N 2.413 122.529 120.570 -0.756 0.000 2.827 80 I HA 0.566 4.736 4.170 0.000 0.000 0.298 80 I C -1.424 174.275 176.117 -0.696 0.000 1.235 80 I CA -1.094 59.876 61.300 -0.550 0.000 1.021 80 I CB 2.341 40.195 38.000 -0.243 0.000 1.259 80 I HN 0.655 nan 8.210 nan 0.000 0.427 81 E N 2.541 122.502 120.200 -0.399 0.000 2.256 81 E HA 0.817 5.167 4.350 0.000 0.000 0.268 81 E C -0.835 175.699 176.600 -0.109 0.000 0.877 81 E CA -0.710 55.548 56.400 -0.238 0.000 0.757 81 E CB 2.045 31.686 29.700 -0.098 0.000 1.183 81 E HN 1.041 nan 8.360 nan 0.000 0.418 82 G N 2.552 111.303 108.800 -0.082 0.000 2.815 82 G HA2 0.346 4.306 3.960 0.000 0.000 0.305 82 G HA3 0.346 4.306 3.960 0.000 0.000 0.305 82 G C -1.334 173.559 174.900 -0.012 0.000 1.277 82 G CA -0.565 44.514 45.100 -0.034 0.000 0.795 82 G HN 0.475 nan 8.290 nan 0.000 0.528 83 Q N -0.543 119.264 119.800 0.011 0.000 2.377 83 Q HA 0.530 4.870 4.340 0.000 0.000 0.271 83 Q C -0.958 175.061 176.000 0.031 0.000 1.077 83 Q CA -0.761 55.056 55.803 0.024 0.000 0.820 83 Q CB 3.061 31.823 28.738 0.040 0.000 1.347 83 Q HN 0.335 nan 8.270 nan 0.000 0.444 84 L N 2.360 123.602 121.223 0.033 0.000 2.319 84 L HA 0.248 4.589 4.340 0.000 0.000 0.280 84 L C -0.293 176.611 176.870 0.057 0.000 1.099 84 L CA 0.165 55.032 54.840 0.044 0.000 0.828 84 L CB 0.566 42.648 42.059 0.039 0.000 1.150 84 L HN 0.449 nan 8.230 nan 0.000 0.442 85 Q N 2.459 122.303 119.800 0.073 0.000 2.285 85 Q HA 0.379 4.719 4.340 0.000 0.000 0.269 85 Q C -1.133 174.931 176.000 0.106 0.000 1.030 85 Q CA -0.602 55.254 55.803 0.087 0.000 0.788 85 Q CB 2.753 31.549 28.738 0.098 0.000 1.266 85 Q HN 0.456 nan 8.270 nan 0.000 0.438 86 T N 3.370 117.994 114.554 0.117 0.000 2.770 86 T HA 0.343 4.693 4.350 0.000 0.000 0.297 86 T C -0.373 174.448 174.700 0.202 0.000 0.997 86 T CA -0.695 61.501 62.100 0.160 0.000 0.949 86 T CB 0.263 69.215 68.868 0.140 0.000 0.941 86 T HN 0.429 nan 8.240 nan 0.000 0.457 87 R N 2.279 122.917 120.500 0.231 0.000 2.457 87 R HA 0.594 4.934 4.340 0.000 0.000 0.284 87 R C -0.400 176.094 176.300 0.322 0.000 1.024 87 R CA -1.066 55.180 56.100 0.243 0.000 1.025 87 R CB 1.499 31.916 30.300 0.195 0.000 1.063 87 R HN 0.372 nan 8.270 nan 0.000 0.493 88 K N 3.576 124.115 120.400 0.231 0.000 2.206 88 K HA 0.347 4.667 4.320 0.000 0.000 0.264 88 K C -1.134 175.527 176.600 0.102 0.000 0.967 88 K CA -0.713 55.582 56.287 0.013 0.000 0.844 88 K CB 1.044 33.547 32.500 0.004 0.000 1.099 88 K HN 0.760 nan 8.250 nan 0.000 0.441 89 W N 1.960 123.126 121.300 -0.224 0.000 3.018 89 W HA 0.430 5.090 4.660 0.000 0.000 0.352 89 W C -1.692 174.730 176.519 -0.161 0.000 1.230 89 W CA -0.880 56.381 57.345 -0.141 0.000 1.162 89 W CB 0.513 29.922 29.460 -0.085 0.000 1.483 89 W HN 0.359 nan 8.180 nan 0.000 0.584 90 Q N 2.023 121.883 119.800 0.101 0.000 2.330 90 Q HA 0.212 4.552 4.340 0.000 0.000 0.269 90 Q C -0.096 175.969 176.000 0.109 0.000 1.022 90 Q CA -0.346 55.426 55.803 -0.051 0.000 0.796 90 Q CB 2.269 30.997 28.738 -0.016 0.000 1.271 90 Q HN 0.355 nan 8.270 nan 0.000 0.450 91 D N 0.303 120.679 120.400 -0.041 0.000 2.414 91 D HA -0.101 4.539 4.640 0.000 0.000 0.259 91 D C 1.006 177.347 176.300 0.068 0.000 1.269 91 D CA -0.295 53.770 54.000 0.109 0.000 1.028 91 D CB 0.552 41.359 40.800 0.011 0.000 1.093 91 D HN 0.565 nan 8.370 nan 0.000 0.545 92 Q N -0.371 119.473 119.800 0.074 0.000 2.308 92 Q HA -0.251 4.089 4.340 0.000 0.000 0.209 92 Q C 0.239 176.250 176.000 0.018 0.000 0.985 92 Q CA 1.345 57.174 55.803 0.044 0.000 0.881 92 Q CB -0.457 28.305 28.738 0.040 0.000 0.917 92 Q HN 0.404 nan 8.270 nan 0.000 0.443 93 N N 0.161 118.862 118.700 0.002 0.000 2.280 93 N HA 0.103 4.843 4.740 0.000 0.000 0.192 93 N C 0.649 176.146 175.510 -0.022 0.000 1.109 93 N CA 0.894 53.937 53.050 -0.011 0.000 0.855 93 N CB 0.975 39.452 38.487 -0.018 0.000 0.974 93 N HN 0.550 nan 8.380 nan 0.000 0.482 94 G N 0.897 109.682 108.800 -0.025 0.000 2.162 94 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 94 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 94 G C -0.117 174.741 174.900 -0.069 0.000 0.976 94 G CA -0.204 44.875 45.100 -0.035 0.000 0.655 94 G HN 0.271 nan 8.290 nan 0.000 0.533 95 N N 1.681 120.323 118.700 -0.096 0.000 2.488 95 N HA 0.377 5.117 4.740 0.000 0.000 0.274 95 N C -0.252 175.112 175.510 -0.243 0.000 1.111 95 N CA -0.340 52.628 53.050 -0.137 0.000 0.974 95 N CB 0.809 39.221 38.487 -0.125 0.000 1.089 95 N HN 0.175 nan 8.380 nan 0.000 0.465 96 D N 1.838 122.086 120.400 -0.254 0.000 2.424 96 D HA 0.141 4.781 4.640 0.000 0.000 0.244 96 D C 0.361 176.276 176.300 -0.641 0.000 1.134 96 D CA 0.447 54.188 54.000 -0.433 0.000 0.881 96 D CB 0.944 41.555 40.800 -0.315 0.000 1.191 96 D HN 0.145 nan 8.370 nan 0.000 0.445 97 R N 2.000 121.856 120.500 -1.072 0.000 2.744 97 R HA 0.449 4.789 4.340 0.000 0.000 0.279 97 R C -0.969 174.551 176.300 -1.301 0.000 0.977 97 R CA -0.798 54.583 56.100 -1.198 0.000 0.906 97 R CB 1.313 30.443 30.300 -1.951 0.000 1.197 97 R HN 0.405 nan 8.270 nan 0.000 0.463 98 Y N -0.491 119.632 120.300 -0.294 0.000 2.462 98 Y HA 0.439 4.989 4.550 0.000 0.000 0.346 98 Y C 0.120 176.127 175.900 0.178 0.000 0.976 98 Y CA -0.655 57.434 58.100 -0.018 0.000 1.044 98 Y CB 2.639 41.092 38.460 -0.013 0.000 1.230 98 Y HN 0.343 nan 8.280 nan 0.000 0.455 99 T N 1.818 116.627 114.554 0.426 0.000 2.881 99 T HA 0.371 4.721 4.350 0.000 0.000 0.291 99 T C -0.561 174.278 174.700 0.232 0.000 0.990 99 T CA -0.845 61.453 62.100 0.330 0.000 0.976 99 T CB 1.159 70.229 68.868 0.336 0.000 0.970 99 T HN 0.497 nan 8.240 nan 0.000 0.438 100 T N 4.223 118.881 114.554 0.173 0.000 2.767 100 T HA 0.482 4.832 4.350 0.000 0.000 0.288 100 T C -0.129 174.638 174.700 0.112 0.000 0.963 100 T CA -0.653 61.526 62.100 0.132 0.000 1.019 100 T CB 0.896 69.827 68.868 0.105 0.000 0.923 100 T HN 0.554 nan 8.240 nan 0.000 0.468 101 E N 1.863 122.123 120.200 0.100 0.000 2.369 101 E HA 0.489 4.839 4.350 0.000 0.000 0.270 101 E C -0.783 175.857 176.600 0.068 0.000 0.909 101 E CA -0.871 55.577 56.400 0.080 0.000 0.775 101 E CB 2.298 32.038 29.700 0.066 0.000 1.270 101 E HN 0.476 nan 8.360 nan 0.000 0.445 102 I N 2.151 122.752 120.570 0.051 0.000 2.297 102 I HA 0.205 4.375 4.170 0.000 0.000 0.291 102 I C -0.782 175.338 176.117 0.004 0.000 1.033 102 I CA -0.585 60.730 61.300 0.024 0.000 1.253 102 I CB 0.905 38.906 38.000 0.001 0.000 1.396 102 I HN 0.095 nan 8.210 nan 0.000 0.476 103 V N 7.771 127.699 119.914 0.024 0.000 2.459 103 V HA 0.382 4.502 4.120 0.000 0.000 0.295 103 V C -0.269 175.848 176.094 0.039 0.000 1.029 103 V CA -0.649 61.673 62.300 0.037 0.000 0.874 103 V CB 1.941 33.840 31.823 0.126 0.000 0.985 103 V HN 0.373 nan 8.190 nan 0.000 0.438 104 L N 4.471 125.704 121.223 0.016 0.000 2.301 104 L HA 0.503 4.843 4.340 0.000 0.000 0.278 104 L C 0.121 177.055 176.870 0.108 0.000 1.022 104 L CA 0.013 54.873 54.840 0.032 0.000 0.854 104 L CB 1.226 43.276 42.059 -0.014 0.000 1.226 104 L HN 0.610 nan 8.230 nan 0.000 0.429 105 Q N 1.960 121.840 119.800 0.133 0.000 2.443 105 Q HA 0.250 4.590 4.340 0.000 0.000 0.232 105 Q C -0.221 175.815 176.000 0.059 0.000 1.026 105 Q CA -0.037 55.859 55.803 0.156 0.000 0.924 105 Q CB 0.704 29.505 28.738 0.105 0.000 1.256 105 Q HN 0.290 nan 8.270 nan 0.000 0.519 106 K N 1.758 122.130 120.400 -0.046 0.000 2.524 106 K HA -0.110 4.210 4.320 0.000 0.000 0.279 106 K C -0.623 175.784 176.600 -0.322 0.000 0.993 106 K CA 0.518 56.587 56.287 -0.364 0.000 1.030 106 K CB 0.040 32.136 32.500 -0.672 0.000 0.891 106 K HN 0.593 nan 8.250 nan 0.000 0.488 107 Y N -1.568 118.764 120.300 0.053 0.000 4.916 107 Y HA -0.348 4.202 4.550 0.000 0.000 0.247 107 Y C 0.177 176.102 175.900 0.041 0.000 0.962 107 Y CA 0.696 58.820 58.100 0.040 0.000 1.933 107 Y CB -1.568 36.910 38.460 0.030 0.000 1.451 107 Y HN 0.584 nan 8.280 nan 0.000 0.539 108 R N 0.232 120.808 120.500 0.127 0.000 2.930 108 R HA 0.780 5.120 4.340 0.000 0.000 0.257 108 R C 0.760 177.100 176.300 0.066 0.000 1.107 108 R CA -0.491 55.668 56.100 0.099 0.000 0.999 108 R CB 1.540 31.895 30.300 0.092 0.000 1.209 108 R HN 0.572 nan 8.270 nan 0.000 0.486 109 G N 0.766 109.600 108.800 0.056 0.000 2.746 109 G HA2 -0.184 3.776 3.960 0.000 0.000 0.685 109 G HA3 -0.184 3.776 3.960 0.000 0.000 0.685 109 G C -1.201 173.729 174.900 0.049 0.000 1.350 109 G CA -0.706 44.415 45.100 0.036 0.000 0.837 109 G HN 0.530 nan 8.290 nan 0.000 0.564 110 E N -1.032 119.195 120.200 0.045 0.000 2.356 110 E HA 0.672 5.022 4.350 0.000 0.000 0.275 110 E C -0.906 175.735 176.600 0.069 0.000 0.904 110 E CA -0.880 55.576 56.400 0.094 0.000 0.757 110 E CB 2.918 32.735 29.700 0.195 0.000 1.232 110 E HN 0.705 nan 8.360 nan 0.000 0.442 111 L N 1.926 123.207 121.223 0.097 0.000 2.476 111 L HA 0.333 4.674 4.340 0.000 0.000 0.269 111 L C -1.598 175.342 176.870 0.118 0.000 0.965 111 L CA -0.438 54.453 54.840 0.086 0.000 0.845 111 L CB 1.537 43.617 42.059 0.036 0.000 1.259 111 L HN 0.434 nan 8.230 nan 0.000 0.403 112 Q N 5.339 125.244 119.800 0.175 0.000 2.337 112 Q HA 0.509 4.849 4.340 0.000 0.000 0.266 112 Q C -1.040 174.990 176.000 0.051 0.000 1.023 112 Q CA -0.592 55.263 55.803 0.087 0.000 0.829 112 Q CB 2.873 31.646 28.738 0.058 0.000 1.306 112 Q HN 0.690 nan 8.270 nan 0.000 0.449 113 M N 2.898 122.485 119.600 -0.021 0.000 2.180 113 M HA 0.257 4.737 4.480 0.000 0.000 0.358 113 M C 0.796 177.077 176.300 -0.032 0.000 1.233 113 M CA 0.069 55.347 55.300 -0.036 0.000 1.114 113 M CB 0.789 33.320 32.600 -0.114 0.000 1.594 113 M HN 0.468 nan 8.290 nan 0.000 0.467 114 L N 0.555 121.774 121.223 -0.007 0.000 2.731 114 L HA 0.189 4.529 4.340 0.000 0.000 0.240 114 L C 0.346 177.210 176.870 -0.010 0.000 1.120 114 L CA -0.208 54.628 54.840 -0.006 0.000 0.913 114 L CB 0.076 42.145 42.059 0.017 0.000 1.213 114 L HN 0.660 nan 8.230 nan 0.000 0.515 115 D N 0.000 120.395 120.400 -0.009 0.000 6.856 115 D HA 0.000 4.640 4.640 0.000 0.000 0.175 115 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 115 D CB 0.000 40.805 40.800 0.008 0.000 0.688 115 D HN 0.000 nan 8.370 nan 0.000 0.683