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 2v49_1_W DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK HGK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 E N 0.455 120.660 120.200 0.008 0.000 2.500 2 E HA 0.651 5.001 4.350 -0.000 0.000 0.288 2 E C -2.144 174.364 176.600 -0.154 0.000 1.147 2 E CA -0.886 55.497 56.400 -0.028 0.000 0.916 2 E CB 0.265 29.959 29.700 -0.010 0.000 1.181 2 E HN 1.087 nan 8.360 nan 0.000 0.433 3 A N 2.453 125.181 122.820 -0.155 0.000 2.356 3 A HA 0.647 4.967 4.320 -0.000 0.000 0.310 3 A C -0.677 176.830 177.584 -0.129 0.000 1.075 3 A CA -0.859 51.021 52.037 -0.263 0.000 0.746 3 A CB 1.144 20.009 19.000 -0.225 0.000 1.221 3 A HN 0.461 nan 8.150 nan 0.000 0.443 4 K N 0.784 121.113 120.400 -0.118 0.000 2.177 4 K HA 0.720 5.040 4.320 -0.000 0.000 0.238 4 K C 0.729 177.317 176.600 -0.020 0.000 1.015 4 K CA -0.035 56.228 56.287 -0.039 0.000 0.922 4 K CB 1.819 34.310 32.500 -0.015 0.000 1.127 4 K HN 0.655 nan 8.250 nan 0.000 0.469 5 A N 0.759 123.585 122.820 0.011 0.000 2.068 5 A HA 0.312 4.632 4.320 -0.000 0.000 0.206 5 A C 0.153 177.743 177.584 0.010 0.000 1.822 5 A CA -0.175 51.870 52.037 0.014 0.000 0.899 5 A CB -0.210 18.806 19.000 0.028 0.000 1.251 5 A HN 0.751 nan 8.150 nan 0.000 0.599 6 I N -0.270 120.311 120.570 0.018 0.000 7.658 6 I HA -0.220 3.950 4.170 -0.000 0.000 0.126 6 I C 0.033 176.137 176.117 -0.022 0.000 1.662 6 I CA 0.409 61.702 61.300 -0.013 0.000 2.297 6 I CB -0.758 37.219 38.000 -0.039 0.000 3.355 6 I HN 0.542 nan 8.210 nan 0.000 0.241 7 A N 7.999 130.820 122.820 0.002 0.000 2.293 7 A HA 0.663 4.983 4.320 -0.000 0.000 0.312 7 A C 0.272 177.878 177.584 0.036 0.000 1.309 7 A CA -0.665 51.384 52.037 0.020 0.000 0.839 7 A CB 0.862 19.905 19.000 0.071 0.000 1.155 7 A HN 0.667 nan 8.150 nan 0.000 0.501 8 R N 0.881 121.362 120.500 -0.031 0.000 2.652 8 R HA 0.283 4.623 4.340 -0.000 0.000 0.271 8 R C -0.443 176.021 176.300 0.273 0.000 1.129 8 R CA -0.431 55.688 56.100 0.032 0.000 1.200 8 R CB 0.160 30.232 30.300 -0.381 0.000 1.146 8 R HN 0.778 nan 8.270 nan 0.000 0.581 9 Y N -0.383 120.118 120.300 0.335 0.000 2.958 9 Y HA -0.289 4.261 4.550 -0.000 0.000 0.212 9 Y C 1.503 177.402 175.900 -0.002 0.000 1.168 9 Y CA -0.624 57.541 58.100 0.108 0.000 0.896 9 Y CB -1.482 37.024 38.460 0.077 0.000 1.183 9 Y HN 0.421 nan 8.280 nan 0.000 0.476 10 V N 0.311 120.280 119.914 0.091 0.000 2.252 10 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 10 V C 1.881 177.841 176.094 -0.225 0.000 1.056 10 V CA 2.543 64.769 62.300 -0.122 0.000 1.022 10 V CB -0.294 31.392 31.823 -0.228 0.000 0.641 10 V HN 0.801 nan 8.190 nan 0.000 0.445 11 R N -0.787 119.600 120.500 -0.187 0.000 3.217 11 R HA -0.053 4.287 4.340 -0.000 0.000 0.295 11 R C -0.962 175.213 176.300 -0.208 0.000 1.106 11 R CA 0.421 56.420 56.100 -0.169 0.000 0.759 11 R CB -1.578 28.653 30.300 -0.115 0.000 1.479 11 R HN 0.519 nan 8.270 nan 0.000 0.427 12 I N 0.139 120.582 120.570 -0.212 0.000 2.787 12 I HA 0.179 4.349 4.170 -0.000 0.000 0.294 12 I C 0.084 176.126 176.117 -0.125 0.000 1.365 12 I CA -0.419 60.781 61.300 -0.168 0.000 1.029 12 I CB 2.132 40.003 38.000 -0.216 0.000 1.313 12 I HN 0.222 nan 8.210 nan 0.000 0.431 13 S N 6.313 121.964 115.700 -0.083 0.000 2.558 13 S HA 0.155 4.625 4.470 -0.000 0.000 0.287 13 S C -1.972 172.593 174.600 -0.058 0.000 1.321 13 S CA -0.270 57.890 58.200 -0.067 0.000 1.048 13 S CB 1.037 64.212 63.200 -0.043 0.000 0.844 13 S HN 0.426 nan 8.310 nan 0.000 0.512 14 P HA 0.027 nan 4.420 nan 0.000 0.208 14 P C 1.495 178.784 177.300 -0.019 0.000 1.203 14 P CA 0.967 64.040 63.100 -0.045 0.000 0.920 14 P CB -0.007 31.662 31.700 -0.053 0.000 0.769 15 R N 0.160 120.650 120.500 -0.017 0.000 2.208 15 R HA -0.245 4.095 4.340 -0.000 0.000 0.262 15 R C 2.151 178.454 176.300 0.004 0.000 1.166 15 R CA 1.913 58.010 56.100 -0.004 0.000 0.987 15 R CB -0.622 29.674 30.300 -0.007 0.000 0.887 15 R HN 0.279 nan 8.270 nan 0.000 0.459 16 K N -0.072 120.328 120.400 0.001 0.000 2.097 16 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 16 K C 2.167 178.786 176.600 0.032 0.000 1.049 16 K CA 1.772 58.067 56.287 0.014 0.000 0.933 16 K CB -0.024 32.480 32.500 0.008 0.000 0.717 16 K HN 0.250 nan 8.250 nan 0.000 0.442 17 V N -1.936 117.996 119.914 0.030 0.000 2.949 17 V HA 0.029 4.149 4.120 -0.000 0.000 0.245 17 V C 1.820 177.942 176.094 0.048 0.000 1.086 17 V CA 0.411 62.743 62.300 0.054 0.000 1.097 17 V CB -0.341 31.518 31.823 0.060 0.000 0.762 17 V HN 0.095 nan 8.190 nan 0.000 0.470 18 R N -0.205 120.314 120.500 0.033 0.000 2.228 18 R HA -0.207 4.133 4.340 -0.000 0.000 0.259 18 R C 2.034 178.358 176.300 0.039 0.000 1.183 18 R CA 2.058 58.180 56.100 0.036 0.000 1.002 18 R CB -0.720 29.595 30.300 0.025 0.000 0.879 18 R HN 0.427 nan 8.270 nan 0.000 0.467 19 L N -0.192 121.053 121.223 0.037 0.000 1.937 19 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 19 L C 2.558 179.453 176.870 0.043 0.000 1.077 19 L CA 1.709 56.571 54.840 0.037 0.000 0.758 19 L CB -1.256 40.825 42.059 0.036 0.000 0.888 19 L HN 0.027 nan 8.230 nan 0.000 0.433 20 V N -2.356 117.590 119.914 0.052 0.000 2.226 20 V HA -0.367 3.753 4.120 -0.000 0.000 0.254 20 V C 2.359 178.484 176.094 0.052 0.000 1.065 20 V CA 2.239 64.573 62.300 0.056 0.000 1.039 20 V CB -1.694 30.173 31.823 0.073 0.000 0.653 20 V HN 0.281 nan 8.190 nan 0.000 0.450 21 V N 0.878 120.827 119.914 0.059 0.000 2.236 21 V HA -0.410 3.710 4.120 -0.000 0.000 0.255 21 V C 2.554 178.675 176.094 0.045 0.000 1.068 21 V CA 2.737 65.073 62.300 0.060 0.000 1.044 21 V CB -1.178 30.690 31.823 0.075 0.000 0.653 21 V HN 0.621 nan 8.190 nan 0.000 0.448 22 D N -0.266 120.159 120.400 0.041 0.000 2.190 22 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 22 D C 1.816 178.128 176.300 0.019 0.000 0.992 22 D CA 1.178 55.195 54.000 0.027 0.000 0.854 22 D CB -0.198 40.617 40.800 0.026 0.000 0.936 22 D HN 0.327 nan 8.370 nan 0.000 0.462 23 L N 0.534 121.772 121.223 0.025 0.000 2.549 23 L HA -0.077 4.263 4.340 -0.000 0.000 0.230 23 L C 2.007 178.887 176.870 0.018 0.000 1.162 23 L CA 0.948 55.802 54.840 0.023 0.000 0.834 23 L CB -0.368 41.710 42.059 0.031 0.000 0.947 23 L HN 0.225 nan 8.230 nan 0.000 0.452 24 I N -4.684 115.893 120.570 0.012 0.000 4.225 24 I HA 0.224 4.394 4.170 -0.000 0.000 0.327 24 I C 0.963 177.064 176.117 -0.026 0.000 1.422 24 I CA -0.573 60.728 61.300 0.001 0.000 1.150 24 I CB -0.109 37.896 38.000 0.009 0.000 1.192 24 I HN -0.080 nan 8.210 nan 0.000 0.440 25 R N 3.424 123.907 120.500 -0.027 0.000 2.816 25 R HA 0.209 4.549 4.340 -0.000 0.000 0.344 25 R C 0.543 176.789 176.300 -0.091 0.000 1.065 25 R CA 1.178 57.243 56.100 -0.058 0.000 0.995 25 R CB -0.813 29.464 30.300 -0.039 0.000 0.984 25 R HN 0.643 nan 8.270 nan 0.000 0.435 26 G N 3.262 111.967 108.800 -0.158 0.000 2.684 26 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.229 26 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.229 26 G C -0.994 173.842 174.900 -0.107 0.000 0.927 26 G CA 0.120 45.080 45.100 -0.235 0.000 1.147 26 G HN 0.619 nan 8.290 nan 0.000 0.402 27 K N 0.380 120.739 120.400 -0.067 0.000 2.598 27 K HA 0.541 4.861 4.320 -0.000 0.000 0.271 27 K C 0.325 176.983 176.600 0.098 0.000 0.947 27 K CA -0.304 56.006 56.287 0.038 0.000 0.854 27 K CB 1.212 33.725 32.500 0.021 0.000 1.401 27 K HN 1.082 nan 8.250 nan 0.000 0.415 28 S N 2.398 118.173 115.700 0.126 0.000 2.811 28 S HA -0.079 4.391 4.470 -0.000 0.000 0.325 28 S C 1.365 176.019 174.600 0.090 0.000 1.224 28 S CA -0.121 58.154 58.200 0.126 0.000 1.125 28 S CB -0.001 63.252 63.200 0.088 0.000 0.867 28 S HN 0.747 nan 8.310 nan 0.000 0.512 29 L N 2.508 123.791 121.223 0.099 0.000 2.034 29 L HA -0.288 4.052 4.340 -0.000 0.000 0.217 29 L C 2.517 179.415 176.870 0.047 0.000 1.077 29 L CA 2.538 57.416 54.840 0.064 0.000 0.769 29 L CB -0.639 41.456 42.059 0.061 0.000 0.890 29 L HN 0.986 nan 8.230 nan 0.000 0.435 30 E N -0.055 120.173 120.200 0.047 0.000 2.045 30 E HA -0.394 3.956 4.350 -0.000 0.000 0.212 30 E C 2.036 178.660 176.600 0.040 0.000 1.039 30 E CA 2.325 58.748 56.400 0.038 0.000 0.860 30 E CB -0.465 29.258 29.700 0.037 0.000 0.776 30 E HN 0.738 nan 8.360 nan 0.000 0.467 31 E N -0.025 120.202 120.200 0.045 0.000 2.012 31 E HA -0.261 4.089 4.350 -0.000 0.000 0.197 31 E C 2.092 178.719 176.600 0.044 0.000 1.007 31 E CA 1.316 57.742 56.400 0.045 0.000 0.816 31 E CB -0.389 29.337 29.700 0.043 0.000 0.762 31 E HN 0.397 nan 8.360 nan 0.000 0.451 32 A N 1.736 124.581 122.820 0.041 0.000 1.923 32 A HA -0.349 3.971 4.320 -0.000 0.000 0.222 32 A C 2.165 179.768 177.584 0.032 0.000 1.258 32 A CA 2.354 54.412 52.037 0.034 0.000 0.670 32 A CB -0.937 18.080 19.000 0.028 0.000 0.834 32 A HN 0.308 nan 8.150 nan 0.000 0.470 33 R N -0.793 119.724 120.500 0.028 0.000 2.132 33 R HA -0.201 4.139 4.340 -0.000 0.000 0.233 33 R C 1.922 178.240 176.300 0.030 0.000 1.125 33 R CA 1.693 57.803 56.100 0.017 0.000 0.914 33 R CB -0.864 29.444 30.300 0.014 0.000 0.845 33 R HN 0.629 nan 8.270 nan 0.000 0.431 34 N N 0.648 119.381 118.700 0.054 0.000 2.247 34 N HA -0.169 4.571 4.740 -0.000 0.000 0.189 34 N C 1.747 177.331 175.510 0.124 0.000 1.009 34 N CA 1.029 54.142 53.050 0.103 0.000 0.872 34 N CB -0.242 38.310 38.487 0.108 0.000 0.980 34 N HN 0.185 nan 8.380 nan 0.000 0.436 35 I N 1.677 122.296 120.570 0.081 0.000 2.055 35 I HA -0.213 3.957 4.170 -0.000 0.000 0.228 35 I C 2.431 178.594 176.117 0.077 0.000 1.050 35 I CA 0.843 62.190 61.300 0.078 0.000 1.326 35 I CB -1.319 36.712 38.000 0.052 0.000 1.077 35 I HN 0.047 nan 8.210 nan 0.000 0.392 36 L N 0.167 121.417 121.223 0.045 0.000 2.064 36 L HA -0.295 4.045 4.340 -0.000 0.000 0.216 36 L C 2.664 179.539 176.870 0.007 0.000 1.077 36 L CA 1.643 56.500 54.840 0.028 0.000 0.766 36 L CB -1.064 40.999 42.059 0.006 0.000 0.890 36 L HN 0.307 nan 8.230 nan 0.000 0.435 37 R N 0.216 120.711 120.500 -0.009 0.000 2.119 37 R HA -0.232 4.108 4.340 -0.000 0.000 0.246 37 R C 1.473 177.674 176.300 -0.166 0.000 1.146 37 R CA 1.996 58.041 56.100 -0.093 0.000 0.962 37 R CB -0.484 29.778 30.300 -0.065 0.000 0.863 37 R HN 0.403 nan 8.270 nan 0.000 0.442 38 Y N -0.738 119.566 120.300 0.008 0.000 2.612 38 Y HA 0.348 4.898 4.550 -0.000 0.000 0.250 38 Y C -0.287 175.622 175.900 0.015 0.000 1.175 38 Y CA -0.232 57.875 58.100 0.011 0.000 1.205 38 Y CB 0.696 39.161 38.460 0.009 0.000 1.201 38 Y HN -0.109 nan 8.280 nan 0.000 0.532 39 T N 0.813 115.451 114.554 0.139 0.000 2.889 39 T HA 0.082 4.432 4.350 -0.000 0.000 0.291 39 T C -0.129 174.621 174.700 0.083 0.000 0.995 39 T CA -0.494 61.666 62.100 0.101 0.000 1.092 39 T CB 0.635 69.548 68.868 0.075 0.000 0.954 39 T HN 0.134 nan 8.240 nan 0.000 0.506 40 N N 3.101 121.847 118.700 0.076 0.000 2.527 40 N HA 0.302 5.042 4.740 -0.000 0.000 0.236 40 N C -1.015 174.529 175.510 0.057 0.000 0.999 40 N CA -0.366 52.723 53.050 0.064 0.000 0.935 40 N CB 0.128 38.652 38.487 0.061 0.000 1.132 40 N HN 0.318 nan 8.380 nan 0.000 0.511 41 K N 2.195 122.633 120.400 0.063 0.000 2.636 41 K HA 0.086 4.406 4.320 -0.000 0.000 0.268 41 K C 0.367 177.022 176.600 0.091 0.000 0.958 41 K CA -0.523 55.805 56.287 0.069 0.000 0.875 41 K CB 1.171 33.712 32.500 0.069 0.000 1.382 41 K HN 0.492 nan 8.250 nan 0.000 0.405 42 R N 1.123 121.682 120.500 0.097 0.000 2.096 42 R HA -0.174 4.166 4.340 -0.000 0.000 0.240 42 R C 1.763 178.206 176.300 0.238 0.000 1.139 42 R CA 2.597 58.781 56.100 0.140 0.000 0.952 42 R CB -0.555 29.826 30.300 0.135 0.000 0.854 42 R HN 0.885 nan 8.270 nan 0.000 0.436 43 G N 0.100 109.029 108.800 0.215 0.000 2.681 43 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.220 43 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.220 43 G C 1.469 176.529 174.900 0.266 0.000 1.210 43 G CA 1.693 46.947 45.100 0.257 0.000 0.783 43 G HN 0.584 nan 8.290 nan 0.000 0.609 44 A N 0.416 123.331 122.820 0.159 0.000 1.887 44 A HA -0.339 3.981 4.320 -0.000 0.000 0.225 44 A C 2.170 179.797 177.584 0.071 0.000 1.464 44 A CA 2.711 54.808 52.037 0.100 0.000 0.717 44 A CB -1.416 17.625 19.000 0.067 0.000 0.848 44 A HN 0.960 nan 8.150 nan 0.000 0.477 45 Y N -0.674 119.570 120.300 -0.094 0.000 2.144 45 Y HA -0.357 4.193 4.550 0.000 0.000 0.277 45 Y C 1.957 177.635 175.900 -0.369 0.000 1.229 45 Y CA 2.677 60.608 58.100 -0.282 0.000 1.144 45 Y CB -0.464 37.717 38.460 -0.465 0.000 0.953 45 Y HN 0.312 nan 8.280 nan 0.000 0.515 46 F N -1.490 118.581 119.950 0.201 0.000 2.179 46 F HA -0.085 4.442 4.527 -0.000 0.000 0.292 46 F C 2.294 178.098 175.800 0.007 0.000 1.089 46 F CA 1.262 59.327 58.000 0.108 0.000 1.295 46 F CB -1.053 38.054 39.000 0.177 0.000 1.041 46 F HN -0.202 nan 8.300 nan 0.000 0.487 47 V N 0.260 120.297 119.914 0.205 0.000 2.688 47 V HA -0.299 3.821 4.120 -0.000 0.000 0.256 47 V C 2.280 178.391 176.094 0.029 0.000 1.084 47 V CA 1.450 63.816 62.300 0.109 0.000 1.103 47 V CB -1.682 30.200 31.823 0.098 0.000 0.688 47 V HN 0.347 nan 8.190 nan 0.000 0.480 48 A N 0.246 123.042 122.820 -0.041 0.000 1.833 48 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 48 A C 2.160 179.670 177.584 -0.123 0.000 1.275 48 A CA 1.720 53.691 52.037 -0.110 0.000 0.602 48 A CB -0.713 18.160 19.000 -0.211 0.000 0.929 48 A HN 0.370 nan 8.150 nan 0.000 0.462 49 K N -0.739 119.521 120.400 -0.234 0.000 2.067 49 K HA -0.248 4.072 4.320 -0.000 0.000 0.226 49 K C 1.809 178.373 176.600 -0.060 0.000 1.046 49 K CA 2.302 58.478 56.287 -0.184 0.000 0.967 49 K CB -1.104 31.270 32.500 -0.211 0.000 0.749 49 K HN 0.280 nan 8.250 nan 0.000 0.456 50 V N 0.938 120.852 119.914 0.000 0.000 2.324 50 V HA -0.237 3.883 4.120 -0.000 0.000 0.250 50 V C 2.014 178.114 176.094 0.010 0.000 1.060 50 V CA 2.266 64.583 62.300 0.028 0.000 1.042 50 V CB -0.374 31.488 31.823 0.065 0.000 0.650 50 V HN 0.497 nan 8.190 nan 0.000 0.450 51 L N 0.084 121.307 121.223 0.000 0.000 2.068 51 L HA -0.057 4.283 4.340 -0.000 0.000 0.204 51 L C 2.419 179.281 176.870 -0.013 0.000 1.076 51 L CA 2.635 57.474 54.840 -0.001 0.000 0.753 51 L CB -1.455 40.604 42.059 -0.000 0.000 0.910 51 L HN 0.474 nan 8.230 nan 0.000 0.439 52 E N -0.079 120.101 120.200 -0.034 0.000 2.333 52 E HA -0.214 4.136 4.350 -0.000 0.000 0.200 52 E C 2.278 178.863 176.600 -0.025 0.000 1.010 52 E CA 1.428 57.804 56.400 -0.038 0.000 0.841 52 E CB -0.044 29.614 29.700 -0.070 0.000 0.757 52 E HN 0.578 nan 8.360 nan 0.000 0.508 53 S N -1.378 114.310 115.700 -0.019 0.000 2.427 53 S HA 0.165 4.635 4.470 -0.000 0.000 0.224 53 S C 2.000 176.599 174.600 -0.001 0.000 1.047 53 S CA 0.588 58.783 58.200 -0.009 0.000 0.953 53 S CB -0.225 62.972 63.200 -0.005 0.000 0.824 53 S HN 0.349 nan 8.310 nan 0.000 0.502 54 A N 1.385 124.204 122.820 -0.001 0.000 2.076 54 A HA 0.202 4.522 4.320 -0.000 0.000 0.220 54 A C 2.243 179.827 177.584 -0.000 0.000 1.160 54 A CA 1.783 53.819 52.037 -0.003 0.000 0.653 54 A CB -1.075 17.926 19.000 0.002 0.000 0.801 54 A HN 0.732 nan 8.150 nan 0.000 0.455 55 A N -0.075 122.748 122.820 0.004 0.000 1.826 55 A HA 0.277 4.597 4.320 -0.000 0.000 0.214 55 A C 2.534 180.126 177.584 0.014 0.000 1.212 55 A CA 1.767 53.810 52.037 0.011 0.000 0.605 55 A CB -1.358 17.647 19.000 0.007 0.000 0.861 55 A HN 1.165 nan 8.150 nan 0.000 0.447 56 A N 0.077 122.904 122.820 0.011 0.000 2.009 56 A HA -0.304 4.016 4.320 -0.000 0.000 0.222 56 A C 1.927 179.530 177.584 0.033 0.000 1.175 56 A CA 2.107 54.154 52.037 0.016 0.000 0.651 56 A CB -1.104 17.902 19.000 0.010 0.000 0.815 56 A HN 0.740 nan 8.150 nan 0.000 0.459 57 N N -0.431 118.289 118.700 0.032 0.000 2.058 57 N HA -0.102 4.638 4.740 -0.000 0.000 0.191 57 N C 2.039 177.605 175.510 0.093 0.000 1.037 57 N CA 1.038 54.124 53.050 0.059 0.000 0.848 57 N CB -0.237 38.259 38.487 0.016 0.000 1.021 57 N HN 0.492 nan 8.380 nan 0.000 0.422 58 A N 0.648 123.488 122.820 0.032 0.000 1.978 58 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 58 A C 2.187 179.826 177.584 0.091 0.000 1.170 58 A CA 1.242 53.306 52.037 0.044 0.000 0.636 58 A CB -0.473 18.538 19.000 0.017 0.000 0.810 58 A HN 0.122 nan 8.150 nan 0.000 0.448 59 V N 0.099 120.051 119.914 0.064 0.000 2.450 59 V HA -0.115 4.005 4.120 -0.000 0.000 0.222 59 V C 1.889 178.014 176.094 0.051 0.000 1.102 59 V CA 1.208 63.537 62.300 0.049 0.000 1.102 59 V CB -0.865 30.974 31.823 0.028 0.000 0.715 59 V HN 0.498 nan 8.190 nan 0.000 0.491 60 N N 0.580 119.305 118.700 0.040 0.000 2.661 60 N HA -0.164 4.576 4.740 -0.000 0.000 0.196 60 N C 1.184 176.714 175.510 0.033 0.000 1.129 60 N CA 1.487 54.555 53.050 0.030 0.000 0.938 60 N CB -0.243 38.258 38.487 0.023 0.000 0.966 60 N HN 0.615 nan 8.380 nan 0.000 0.450 61 N N -1.792 116.950 118.700 0.069 0.000 2.441 61 N HA 0.046 4.786 4.740 -0.000 0.000 0.257 61 N C 0.019 175.498 175.510 -0.052 0.000 1.058 61 N CA -0.113 52.960 53.050 0.039 0.000 0.853 61 N CB 0.356 38.925 38.487 0.136 0.000 1.694 61 N HN 0.094 nan 8.380 nan 0.000 0.542 62 H N 1.720 120.791 119.070 0.002 0.000 2.487 62 H HA 0.106 4.662 4.556 -0.000 0.000 0.290 62 H C -0.873 174.455 175.328 -0.000 0.000 1.081 62 H CA -0.364 55.685 56.048 0.003 0.000 1.116 62 H CB -0.314 29.453 29.762 0.007 0.000 1.560 62 H HN 0.246 nan 8.280 nan 0.000 0.548 63 D N 0.653 121.100 120.400 0.078 0.000 4.055 63 D HA -0.276 4.364 4.640 -0.000 0.000 0.198 63 D C 0.269 176.595 176.300 0.043 0.000 1.089 63 D CA 0.670 54.694 54.000 0.042 0.000 1.033 63 D CB -0.431 40.377 40.800 0.013 0.000 0.876 63 D HN 0.494 nan 8.370 nan 0.000 0.468 64 M N 1.459 121.081 119.600 0.036 0.000 2.198 64 M HA 0.197 4.677 4.480 -0.000 0.000 0.326 64 M C 0.499 176.798 176.300 -0.002 0.000 0.924 64 M CA -0.395 54.916 55.300 0.019 0.000 1.118 64 M CB 0.982 33.599 32.600 0.029 0.000 1.947 64 M HN 0.455 nan 8.290 nan 0.000 0.662 65 L N 2.501 123.725 121.223 0.002 0.000 2.020 65 L HA -0.122 4.218 4.340 -0.000 0.000 0.595 65 L C -0.022 176.845 176.870 -0.006 0.000 0.999 65 L CA -0.145 54.690 54.840 -0.007 0.000 1.275 65 L CB 0.064 42.111 42.059 -0.021 0.000 2.034 65 L HN 0.443 nan 8.230 nan 0.000 1.022 66 E N 4.492 124.692 120.200 0.000 0.000 3.259 66 E HA -0.052 4.298 4.350 -0.000 0.000 0.307 66 E C 0.236 176.837 176.600 0.001 0.000 1.375 66 E CA 0.908 57.310 56.400 0.004 0.000 1.472 66 E CB 0.114 29.818 29.700 0.006 0.000 1.174 66 E HN 0.661 nan 8.360 nan 0.000 0.473 67 D N 0.200 120.596 120.400 -0.005 0.000 1.689 67 D HA 0.007 4.647 4.640 -0.000 0.000 0.643 67 D C 0.292 176.578 176.300 -0.023 0.000 0.804 67 D CA -0.087 53.908 54.000 -0.008 0.000 1.125 67 D CB 0.341 41.134 40.800 -0.012 0.000 1.506 67 D HN 0.169 nan 8.370 nan 0.000 0.499 68 R N 1.212 121.685 120.500 -0.046 0.000 3.179 68 R HA 0.264 4.604 4.340 -0.000 0.000 0.317 68 R C -0.523 175.712 176.300 -0.108 0.000 1.331 68 R CA 0.012 56.058 56.100 -0.090 0.000 1.184 68 R CB 0.102 30.331 30.300 -0.119 0.000 1.408 68 R HN 0.028 nan 8.270 nan 0.000 0.598 69 L N -2.392 118.801 121.223 -0.050 0.000 2.327 69 L HA 0.649 4.989 4.340 -0.000 0.000 0.258 69 L C -0.113 176.835 176.870 0.131 0.000 1.024 69 L CA -1.718 53.119 54.840 -0.005 0.000 0.825 69 L CB 0.254 42.339 42.059 0.042 0.000 1.386 69 L HN 0.102 nan 8.230 nan 0.000 0.417 70 Y N -2.462 117.840 120.300 0.004 0.000 3.133 70 Y HA 0.816 5.366 4.550 0.000 0.000 0.279 70 Y C -1.000 174.901 175.900 0.001 0.000 1.930 70 Y CA -1.498 56.606 58.100 0.007 0.000 1.059 70 Y CB 1.437 39.906 38.460 0.015 0.000 1.966 70 Y HN 0.138 nan 8.280 nan 0.000 0.435 71 V N 2.688 122.468 119.914 -0.223 0.000 2.192 71 V HA 0.147 4.267 4.120 -0.000 0.000 0.264 71 V C 0.950 176.646 176.094 -0.664 0.000 1.155 71 V CA -0.296 61.809 62.300 -0.324 0.000 1.005 71 V CB 0.196 31.905 31.823 -0.189 0.000 1.201 71 V HN 0.712 nan 8.190 nan 0.000 0.468 72 K N 3.403 123.426 120.400 -0.628 0.000 2.144 72 K HA -0.093 4.227 4.320 -0.000 0.000 0.209 72 K C 0.592 176.990 176.600 -0.337 0.000 1.047 72 K CA 1.967 57.955 56.287 -0.499 0.000 0.927 72 K CB 0.059 32.497 32.500 -0.103 0.000 0.716 72 K HN 0.841 nan 8.250 nan 0.000 0.454 73 A N -3.174 119.493 122.820 -0.254 0.000 2.361 73 A HA 0.671 4.991 4.320 -0.000 0.000 0.297 73 A C -1.396 176.091 177.584 -0.163 0.000 1.036 73 A CA -0.504 51.403 52.037 -0.217 0.000 0.589 73 A CB -0.299 18.555 19.000 -0.243 0.000 1.418 73 A HN 0.721 nan 8.150 nan 0.000 0.539 74 A N -1.900 120.814 122.820 -0.176 0.000 2.462 74 A HA 1.031 5.351 4.320 -0.000 0.000 0.299 74 A C -1.153 176.531 177.584 0.168 0.000 1.047 74 A CA 0.577 52.628 52.037 0.024 0.000 0.581 74 A CB 0.153 19.200 19.000 0.078 0.000 1.466 74 A HN 2.975 nan 8.150 nan 0.000 0.616 75 Y N -4.340 115.959 120.300 -0.001 0.000 3.132 75 Y HA 0.550 5.100 4.550 0.000 0.000 0.427 75 Y C -1.573 174.340 175.900 0.023 0.000 1.173 75 Y CA -0.786 57.319 58.100 0.008 0.000 1.196 75 Y CB -0.770 37.693 38.460 0.006 0.000 2.175 75 Y HN 2.042 nan 8.280 nan 0.000 0.436 76 V N 1.336 121.228 119.914 -0.035 0.000 3.012 76 V HA 0.752 4.872 4.120 -0.000 0.000 0.307 76 V C -1.856 174.137 176.094 -0.168 0.000 1.166 76 V CA -0.388 61.828 62.300 -0.141 0.000 0.974 76 V CB 2.103 33.908 31.823 -0.030 0.000 1.040 76 V HN 0.870 nan 8.190 nan 0.000 0.428 77 D N 3.753 124.057 120.400 -0.161 0.000 2.757 77 D HA 0.313 4.953 4.640 -0.000 0.000 0.249 77 D C -0.549 175.684 176.300 -0.112 0.000 1.168 77 D CA -0.216 53.718 54.000 -0.110 0.000 0.870 77 D CB 2.527 43.263 40.800 -0.107 0.000 1.411 77 D HN 0.822 nan 8.370 nan 0.000 0.525 78 E N 0.798 120.922 120.200 -0.127 0.000 2.438 78 E HA 0.317 4.667 4.350 -0.000 0.000 0.261 78 E C 0.128 176.542 176.600 -0.310 0.000 1.103 78 E CA 0.029 56.313 56.400 -0.192 0.000 0.959 78 E CB 0.678 30.303 29.700 -0.126 0.000 0.958 78 E HN 0.520 nan 8.360 nan 0.000 0.447 79 G N 1.905 110.469 108.800 -0.394 0.000 3.212 79 G HA2 0.433 4.393 3.960 -0.000 0.000 0.188 79 G HA3 0.433 4.393 3.960 -0.000 0.000 0.188 79 G C -2.417 172.325 174.900 -0.263 0.000 1.254 79 G CA -0.840 43.989 45.100 -0.452 0.000 0.957 79 G HN 0.631 nan 8.290 nan 0.000 0.596 80 P HA 0.421 nan 4.420 nan 0.000 0.271 80 P C -0.483 176.693 177.300 -0.206 0.000 1.218 80 P CA 0.126 63.099 63.100 -0.211 0.000 0.780 80 P CB 1.396 32.942 31.700 -0.257 0.000 0.901 81 A N 3.025 125.760 122.820 -0.142 0.000 2.316 81 A HA 0.403 4.723 4.320 -0.000 0.000 0.284 81 A C -0.078 177.440 177.584 -0.110 0.000 1.115 81 A CA -0.477 51.488 52.037 -0.120 0.000 0.812 81 A CB -0.025 18.923 19.000 -0.087 0.000 1.064 81 A HN 0.469 nan 8.150 nan 0.000 0.489 82 L N 2.659 123.822 121.223 -0.100 0.000 2.701 82 L HA 0.201 4.541 4.340 -0.000 0.000 0.237 82 L C 0.259 177.093 176.870 -0.061 0.000 1.204 82 L CA 0.163 54.953 54.840 -0.083 0.000 1.109 82 L CB -0.227 41.782 42.059 -0.084 0.000 1.409 82 L HN 0.625 nan 8.230 nan 0.000 0.428 83 K N 2.031 122.399 120.400 -0.054 0.000 2.440 83 K HA 0.022 4.342 4.320 -0.000 0.000 0.275 83 K C 0.239 176.818 176.600 -0.035 0.000 1.082 83 K CA 0.292 56.554 56.287 -0.042 0.000 1.135 83 K CB 0.443 32.921 32.500 -0.037 0.000 0.864 83 K HN 0.251 nan 8.250 nan 0.000 0.479 84 R N 1.398 121.879 120.500 -0.032 0.000 2.923 84 R HA 0.551 4.891 4.340 -0.000 0.000 0.252 84 R C -0.715 175.572 176.300 -0.022 0.000 1.130 84 R CA -1.018 55.066 56.100 -0.027 0.000 1.043 84 R CB 1.806 32.090 30.300 -0.027 0.000 1.205 84 R HN 0.269 nan 8.270 nan 0.000 0.495 85 V N 2.198 122.101 119.914 -0.019 0.000 2.531 85 V HA 0.355 4.475 4.120 -0.000 0.000 0.301 85 V C -0.794 175.292 176.094 -0.014 0.000 1.034 85 V CA -0.925 61.365 62.300 -0.016 0.000 0.865 85 V CB 1.816 33.631 31.823 -0.014 0.000 0.995 85 V HN 0.436 nan 8.190 nan 0.000 0.424 86 L N 8.456 129.671 121.223 -0.013 0.000 2.296 86 L HA 0.728 5.068 4.340 -0.000 0.000 0.286 86 L C -2.664 174.200 176.870 -0.010 0.000 1.023 86 L CA -1.959 52.874 54.840 -0.012 0.000 0.812 86 L CB 1.778 43.830 42.059 -0.012 0.000 1.223 86 L HN 0.372 nan 8.230 nan 0.000 0.421 87 P HA 0.417 nan 4.420 nan 0.000 0.282 87 P C -1.165 176.131 177.300 -0.007 0.000 1.262 87 P CA -0.401 62.694 63.100 -0.008 0.000 0.773 87 P CB 1.093 32.788 31.700 -0.007 0.000 0.879 88 R N 2.576 123.071 120.500 -0.007 0.000 2.856 88 R HA 0.775 5.115 4.340 -0.000 0.000 0.258 88 R C -0.229 176.067 176.300 -0.006 0.000 1.066 88 R CA -1.059 55.037 56.100 -0.006 0.000 1.045 88 R CB 0.603 30.899 30.300 -0.007 0.000 1.178 88 R HN 0.481 nan 8.270 nan 0.000 0.499 89 A N 1.434 124.251 122.820 -0.005 0.000 2.577 89 A HA 0.057 4.377 4.320 -0.000 0.000 0.233 89 A C -0.295 177.286 177.584 -0.004 0.000 1.076 89 A CA 0.440 52.474 52.037 -0.004 0.000 0.767 89 A CB -0.131 18.866 19.000 -0.004 0.000 1.017 89 A HN 0.813 nan 8.150 nan 0.000 0.511 90 R N 0.109 120.606 120.500 -0.004 0.000 3.184 90 R HA -0.220 4.120 4.340 -0.000 0.000 0.242 90 R C 1.046 177.344 176.300 -0.004 0.000 0.907 90 R CA 0.765 56.863 56.100 -0.004 0.000 0.618 90 R CB -2.393 27.905 30.300 -0.004 0.000 1.016 90 R HN 2.252 nan 8.270 nan 0.000 0.469 91 G N 0.412 109.209 108.800 -0.004 0.000 2.449 91 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.304 91 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.304 91 G C 0.824 175.721 174.900 -0.005 0.000 0.962 91 G CA 0.954 46.051 45.100 -0.005 0.000 0.943 91 G HN 0.635 nan 8.290 nan 0.000 0.514 92 R N 0.404 120.901 120.500 -0.005 0.000 2.140 92 R HA 0.468 4.808 4.340 -0.000 0.000 0.213 92 R C 1.761 178.057 176.300 -0.007 0.000 1.059 92 R CA 0.935 57.031 56.100 -0.006 0.000 1.000 92 R CB -0.242 30.055 30.300 -0.006 0.000 0.910 92 R HN 1.521 nan 8.270 nan 0.000 0.455 93 A N 2.200 125.015 122.820 -0.007 0.000 1.677 93 A HA -0.204 4.116 4.320 -0.000 0.000 0.343 93 A C -1.030 176.549 177.584 -0.009 0.000 1.244 93 A CA 1.189 53.221 52.037 -0.008 0.000 1.591 93 A CB -0.396 18.599 19.000 -0.008 0.000 0.646 93 A HN 0.487 nan 8.150 nan 0.000 0.195 94 D N 0.501 120.895 120.400 -0.010 0.000 2.374 94 D HA 0.633 5.273 4.640 -0.000 0.000 0.239 94 D C 0.622 176.914 176.300 -0.014 0.000 0.991 94 D CA 0.033 54.026 54.000 -0.012 0.000 0.960 94 D CB 1.283 42.076 40.800 -0.011 0.000 1.284 94 D HN 0.828 nan 8.370 nan 0.000 0.512 95 I N -0.684 119.877 120.570 -0.015 0.000 2.371 95 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 95 I C -0.178 175.927 176.117 -0.020 0.000 1.028 95 I CA -0.588 60.701 61.300 -0.018 0.000 1.345 95 I CB 0.689 38.677 38.000 -0.020 0.000 1.407 95 I HN 0.112 nan 8.210 nan 0.000 0.501 96 I N 6.254 126.811 120.570 -0.022 0.000 3.062 96 I HA 0.421 4.591 4.170 -0.000 0.000 0.318 96 I C -0.335 175.763 176.117 -0.030 0.000 1.026 96 I CA -0.481 60.804 61.300 -0.024 0.000 1.096 96 I CB 1.177 39.164 38.000 -0.023 0.000 1.348 96 I HN 0.592 nan 8.210 nan 0.000 0.543 97 K N 4.923 125.302 120.400 -0.034 0.000 2.675 97 K HA 0.289 4.609 4.320 -0.000 0.000 0.224 97 K C -1.223 175.347 176.600 -0.050 0.000 1.003 97 K CA -0.698 55.562 56.287 -0.044 0.000 1.034 97 K CB 1.065 33.538 32.500 -0.045 0.000 1.218 97 K HN 0.422 nan 8.250 nan 0.000 0.507 98 K N 3.410 123.778 120.400 -0.053 0.000 2.383 98 K HA 0.172 4.492 4.320 -0.000 0.000 0.286 98 K C 0.337 176.890 176.600 -0.078 0.000 1.051 98 K CA -0.199 56.053 56.287 -0.059 0.000 0.974 98 K CB 0.856 33.323 32.500 -0.056 0.000 0.968 98 K HN 0.282 nan 8.250 nan 0.000 0.475 99 R N 1.040 121.490 120.500 -0.083 0.000 2.553 99 R HA 0.349 4.689 4.340 -0.000 0.000 0.263 99 R C 0.421 176.642 176.300 -0.131 0.000 1.066 99 R CA -0.538 55.498 56.100 -0.107 0.000 1.135 99 R CB 1.167 31.410 30.300 -0.096 0.000 1.148 99 R HN 0.523 nan 8.270 nan 0.000 0.558 100 T N -0.842 113.611 114.554 -0.168 0.000 2.906 100 T HA 0.507 4.857 4.350 -0.000 0.000 0.295 100 T C -1.143 173.422 174.700 -0.224 0.000 1.075 100 T CA -0.453 61.531 62.100 -0.193 0.000 1.005 100 T CB 1.358 70.088 68.868 -0.230 0.000 1.136 100 T HN 0.487 nan 8.240 nan 0.000 0.498 101 S N 1.432 117.013 115.700 -0.197 0.000 2.541 101 S HA 0.421 4.891 4.470 -0.000 0.000 0.280 101 S C -1.373 173.183 174.600 -0.073 0.000 1.112 101 S CA -0.741 57.349 58.200 -0.184 0.000 0.925 101 S CB 1.021 64.150 63.200 -0.119 0.000 1.067 101 S HN 0.795 nan 8.310 nan 0.000 0.479 102 H N 2.275 121.320 119.070 -0.041 0.000 2.746 102 H HA 0.361 4.917 4.556 -0.000 0.000 0.269 102 H C 0.081 175.349 175.328 -0.100 0.000 1.248 102 H CA -0.673 55.348 56.048 -0.045 0.000 1.258 102 H CB 0.009 29.745 29.762 -0.044 0.000 1.441 102 H HN 0.506 nan 8.280 nan 0.000 0.508 103 I N 0.834 121.437 120.570 0.055 0.000 2.379 103 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 103 I C -0.275 175.849 176.117 0.012 0.000 1.063 103 I CA -0.325 60.983 61.300 0.014 0.000 1.351 103 I CB 0.903 38.937 38.000 0.057 0.000 1.410 103 I HN 0.219 nan 8.210 nan 0.000 0.505 104 T N 5.675 120.216 114.554 -0.021 0.000 2.867 104 T HA 0.537 4.887 4.350 -0.000 0.000 0.282 104 T C -0.023 174.798 174.700 0.202 0.000 1.000 104 T CA -0.483 61.667 62.100 0.083 0.000 1.042 104 T CB 2.034 70.971 68.868 0.114 0.000 0.973 104 T HN 0.470 nan 8.240 nan 0.000 0.465 105 V N 4.911 124.905 119.914 0.132 0.000 2.454 105 V HA 0.321 4.441 4.120 -0.000 0.000 0.267 105 V C 0.115 176.235 176.094 0.043 0.000 0.993 105 V CA -0.942 61.411 62.300 0.089 0.000 0.836 105 V CB 0.324 32.178 31.823 0.053 0.000 1.055 105 V HN 0.864 nan 8.190 nan 0.000 0.452 106 I N 1.665 122.251 120.570 0.026 0.000 2.441 106 I HA 0.604 4.774 4.170 -0.000 0.000 0.287 106 I C -0.607 175.487 176.117 -0.037 0.000 1.049 106 I CA -0.020 61.270 61.300 -0.016 0.000 1.381 106 I CB 0.971 38.949 38.000 -0.037 0.000 1.409 106 I HN 0.247 nan 8.210 nan 0.000 0.523 107 L N 5.545 126.757 121.223 -0.017 0.000 2.397 107 L HA 0.949 5.289 4.340 -0.000 0.000 0.266 107 L C 0.561 177.492 176.870 0.102 0.000 1.040 107 L CA -0.289 54.567 54.840 0.027 0.000 0.800 107 L CB 1.496 43.579 42.059 0.041 0.000 1.324 107 L HN 0.975 nan 8.230 nan 0.000 0.469 108 G N -0.909 108.064 108.800 0.289 0.000 2.663 108 G HA2 0.582 4.542 3.960 -0.000 0.000 0.299 108 G HA3 0.582 4.542 3.960 -0.000 0.000 0.299 108 G C -1.637 173.377 174.900 0.189 0.000 1.372 108 G CA -0.462 44.880 45.100 0.403 0.000 0.781 108 G HN 0.390 nan 8.290 nan 0.000 0.491 109 E N -0.077 120.070 120.200 -0.090 0.000 2.256 109 E HA 0.429 4.779 4.350 -0.000 0.000 0.267 109 E C -0.563 175.726 176.600 -0.519 0.000 0.892 109 E CA -0.919 55.328 56.400 -0.256 0.000 0.775 109 E CB 2.546 32.171 29.700 -0.126 0.000 1.207 109 E HN 0.303 nan 8.360 nan 0.000 0.420 110 K N 2.171 122.301 120.400 -0.450 0.000 2.274 110 K HA -0.077 4.243 4.320 -0.000 0.000 0.255 110 K C 1.257 177.690 176.600 -0.277 0.000 1.005 110 K CA 0.417 56.479 56.287 -0.376 0.000 0.864 110 K CB 0.194 32.528 32.500 -0.276 0.000 1.013 110 K HN 0.555 nan 8.250 nan 0.000 0.519 111 H N -0.126 118.834 119.070 -0.182 0.000 4.542 111 H HA 0.040 4.596 4.556 -0.000 0.000 0.293 111 H C 0.379 175.660 175.328 -0.078 0.000 0.934 111 H CA 0.876 56.860 56.048 -0.106 0.000 0.795 111 H CB -0.894 28.828 29.762 -0.067 0.000 2.058 111 H HN 0.569 nan 8.280 nan 0.000 1.431 112 G N -0.879 107.835 108.800 -0.144 0.000 2.308 112 G HA2 0.494 4.454 3.960 -0.000 0.000 0.182 112 G HA3 0.494 4.454 3.960 -0.000 0.000 0.182 112 G C -0.696 174.212 174.900 0.013 0.000 1.488 112 G CA 0.225 45.248 45.100 -0.129 0.000 1.144 112 G HN 0.752 nan 8.290 nan 0.000 0.608 113 K N 0.000 120.422 120.400 0.037 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.319 56.287 0.053 0.000 0.838 113 K CB 0.000 32.559 32.500 0.098 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543