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 2wro_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 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 E N 3.323 123.489 120.200 -0.058 0.000 2.357 2 E HA 0.877 5.227 4.350 -0.000 0.000 0.264 2 E C -1.804 174.700 176.600 -0.160 0.000 1.164 2 E CA -1.283 55.053 56.400 -0.107 0.000 0.893 2 E CB 1.525 31.165 29.700 -0.099 0.000 1.619 2 E HN 0.863 nan 8.360 nan 0.000 0.464 3 A N 1.011 123.738 122.820 -0.155 0.000 2.442 3 A HA 0.492 4.812 4.320 -0.000 0.000 0.284 3 A C -0.884 176.628 177.584 -0.120 0.000 1.058 3 A CA -0.706 51.232 52.037 -0.165 0.000 0.738 3 A CB 1.439 20.367 19.000 -0.119 0.000 1.242 3 A HN 0.518 nan 8.150 nan 0.000 0.421 4 K N 1.928 122.253 120.400 -0.125 0.000 2.090 4 K HA 0.773 5.093 4.320 -0.000 0.000 0.250 4 K C 0.404 176.969 176.600 -0.059 0.000 1.004 4 K CA 0.403 56.647 56.287 -0.072 0.000 0.919 4 K CB 1.305 33.764 32.500 -0.068 0.000 1.045 4 K HN 0.853 nan 8.250 nan 0.000 0.471 5 A N 2.697 125.494 122.820 -0.039 0.000 2.597 5 A HA 0.628 4.948 4.320 -0.000 0.000 0.191 5 A C -0.541 177.018 177.584 -0.042 0.000 1.336 5 A CA -0.246 51.769 52.037 -0.037 0.000 1.516 5 A CB -0.127 18.857 19.000 -0.027 0.000 1.849 5 A HN 0.819 nan 8.150 nan 0.000 0.640 6 I N -2.687 117.857 120.570 -0.044 0.000 8.136 6 I HA 0.195 4.365 4.170 -0.000 0.000 0.310 6 I C -0.619 175.468 176.117 -0.050 0.000 2.041 6 I CA 0.377 61.641 61.300 -0.059 0.000 1.933 6 I CB -0.594 37.361 38.000 -0.075 0.000 3.746 6 I HN 1.716 nan 8.210 nan 0.000 0.301 7 A N 3.411 126.202 122.820 -0.048 0.000 2.475 7 A HA 0.604 4.924 4.320 -0.000 0.000 0.300 7 A C -0.545 177.035 177.584 -0.008 0.000 1.089 7 A CA -0.694 51.318 52.037 -0.042 0.000 0.948 7 A CB 0.784 19.753 19.000 -0.052 0.000 1.508 7 A HN 0.612 nan 8.150 nan 0.000 0.385 8 R N 0.487 120.996 120.500 0.014 0.000 2.637 8 R HA 0.459 4.799 4.340 -0.000 0.000 0.269 8 R C -0.635 175.820 176.300 0.257 0.000 1.089 8 R CA -0.418 55.782 56.100 0.166 0.000 1.177 8 R CB 0.144 30.479 30.300 0.058 0.000 1.091 8 R HN 0.648 nan 8.270 nan 0.000 0.540 9 Y N -0.414 119.956 120.300 0.116 0.000 2.971 9 Y HA -0.204 4.346 4.550 -0.000 0.000 0.174 9 Y C 0.820 176.656 175.900 -0.106 0.000 1.576 9 Y CA -0.029 58.067 58.100 -0.006 0.000 0.872 9 Y CB -1.746 36.719 38.460 0.008 0.000 1.396 9 Y HN 0.433 nan 8.280 nan 0.000 0.377 10 V N 0.358 120.233 119.914 -0.066 0.000 2.685 10 V HA 0.011 4.131 4.120 -0.000 0.000 0.244 10 V C 1.629 177.585 176.094 -0.229 0.000 1.054 10 V CA 1.178 63.309 62.300 -0.282 0.000 1.076 10 V CB -0.088 31.493 31.823 -0.403 0.000 0.725 10 V HN 0.696 nan 8.190 nan 0.000 0.467 11 R N 0.440 120.855 120.500 -0.142 0.000 3.096 11 R HA -0.116 4.224 4.340 -0.000 0.000 0.261 11 R C -1.005 175.269 176.300 -0.043 0.000 0.988 11 R CA 0.528 56.577 56.100 -0.085 0.000 0.661 11 R CB -1.452 28.828 30.300 -0.032 0.000 1.274 11 R HN 0.555 nan 8.270 nan 0.000 0.416 12 I N 0.522 121.057 120.570 -0.058 0.000 2.735 12 I HA 0.097 4.267 4.170 -0.000 0.000 0.287 12 I C -0.096 176.006 176.117 -0.025 0.000 1.452 12 I CA -0.234 61.064 61.300 -0.003 0.000 1.061 12 I CB 1.894 39.939 38.000 0.076 0.000 1.383 12 I HN 0.361 nan 8.210 nan 0.000 0.425 13 S N 8.185 123.876 115.700 -0.015 0.000 2.953 13 S HA 0.019 4.489 4.470 -0.000 0.000 0.348 13 S C -1.777 172.812 174.600 -0.019 0.000 1.215 13 S CA 0.056 58.243 58.200 -0.021 0.000 1.019 13 S CB 0.629 63.825 63.200 -0.006 0.000 0.726 13 S HN 0.568 nan 8.310 nan 0.000 0.503 14 P HA -0.170 nan 4.420 nan 0.000 0.210 14 P C 1.622 178.922 177.300 -0.000 0.000 1.185 14 P CA 1.569 64.652 63.100 -0.027 0.000 0.924 14 P CB -0.015 31.665 31.700 -0.033 0.000 0.786 15 R N 0.040 120.541 120.500 0.003 0.000 2.189 15 R HA -0.259 4.081 4.340 -0.000 0.000 0.252 15 R C 2.208 178.522 176.300 0.023 0.000 1.134 15 R CA 2.151 58.259 56.100 0.013 0.000 0.954 15 R CB -0.945 29.361 30.300 0.010 0.000 0.890 15 R HN 0.318 nan 8.270 nan 0.000 0.443 16 K N 0.192 120.607 120.400 0.024 0.000 2.032 16 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 16 K C 2.229 178.859 176.600 0.051 0.000 1.048 16 K CA 1.945 58.255 56.287 0.038 0.000 0.927 16 K CB -0.199 32.327 32.500 0.042 0.000 0.712 16 K HN 0.098 nan 8.250 nan 0.000 0.441 17 V N 0.884 120.828 119.914 0.049 0.000 2.255 17 V HA -0.158 3.962 4.120 -0.000 0.000 0.243 17 V C 2.112 178.237 176.094 0.051 0.000 1.038 17 V CA 1.328 63.664 62.300 0.060 0.000 1.008 17 V CB -0.640 31.207 31.823 0.039 0.000 0.645 17 V HN 0.277 nan 8.190 nan 0.000 0.449 18 R N -0.393 120.129 120.500 0.038 0.000 2.447 18 R HA -0.127 4.213 4.340 -0.000 0.000 0.215 18 R C 1.654 177.981 176.300 0.045 0.000 1.130 18 R CA 0.731 56.856 56.100 0.042 0.000 1.075 18 R CB -0.191 30.131 30.300 0.037 0.000 0.824 18 R HN 0.403 nan 8.270 nan 0.000 0.484 19 L N -0.996 120.254 121.223 0.046 0.000 2.356 19 L HA -0.041 4.299 4.340 -0.000 0.000 0.193 19 L C 2.059 178.958 176.870 0.048 0.000 1.087 19 L CA 0.910 55.776 54.840 0.043 0.000 0.817 19 L CB -0.104 41.978 42.059 0.039 0.000 1.035 19 L HN 0.046 nan 8.230 nan 0.000 0.482 20 V N -3.538 116.408 119.914 0.054 0.000 3.305 20 V HA -0.038 4.082 4.120 -0.000 0.000 0.269 20 V C 1.824 177.953 176.094 0.059 0.000 1.157 20 V CA 1.055 63.389 62.300 0.057 0.000 1.157 20 V CB -0.717 31.143 31.823 0.063 0.000 0.772 20 V HN 0.176 nan 8.190 nan 0.000 0.498 21 V N 0.844 120.795 119.914 0.060 0.000 2.725 21 V HA 0.012 4.132 4.120 -0.000 0.000 0.247 21 V C 1.731 177.864 176.094 0.065 0.000 1.058 21 V CA 1.728 64.067 62.300 0.065 0.000 1.080 21 V CB -0.356 31.507 31.823 0.068 0.000 0.713 21 V HN 0.526 nan 8.190 nan 0.000 0.465 22 D N -0.320 120.115 120.400 0.058 0.000 2.325 22 D HA 0.088 4.728 4.640 -0.000 0.000 0.234 22 D C 1.126 177.454 176.300 0.046 0.000 1.122 22 D CA 0.256 54.288 54.000 0.053 0.000 0.850 22 D CB 0.781 41.609 40.800 0.047 0.000 0.921 22 D HN 0.269 nan 8.370 nan 0.000 0.513 23 L N 0.139 121.391 121.223 0.048 0.000 2.731 23 L HA 0.307 4.647 4.340 -0.000 0.000 0.240 23 L C 1.085 177.983 176.870 0.048 0.000 1.120 23 L CA 0.341 55.207 54.840 0.044 0.000 0.913 23 L CB 0.338 42.424 42.059 0.045 0.000 1.213 23 L HN 0.063 nan 8.230 nan 0.000 0.515 24 I N -4.539 116.064 120.570 0.054 0.000 4.557 24 I HA 0.298 4.468 4.170 -0.000 0.000 0.333 24 I C 0.909 177.070 176.117 0.072 0.000 1.332 24 I CA -0.489 60.847 61.300 0.060 0.000 1.240 24 I CB -0.035 38.002 38.000 0.061 0.000 1.312 24 I HN -0.064 nan 8.210 nan 0.000 0.457 25 R N 2.945 123.487 120.500 0.071 0.000 2.540 25 R HA 0.286 4.626 4.340 -0.000 0.000 0.317 25 R C 0.779 177.128 176.300 0.082 0.000 1.233 25 R CA 1.259 57.408 56.100 0.082 0.000 1.003 25 R CB -0.545 29.799 30.300 0.073 0.000 1.034 25 R HN 0.679 nan 8.270 nan 0.000 0.483 26 G N 2.659 111.531 108.800 0.120 0.000 2.159 26 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.170 26 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.170 26 G C -0.189 174.745 174.900 0.057 0.000 1.007 26 G CA -0.313 44.855 45.100 0.113 0.000 0.672 26 G HN 0.543 nan 8.290 nan 0.000 0.507 27 K N 0.058 120.521 120.400 0.105 0.000 2.502 27 K HA 0.765 5.085 4.320 -0.000 0.000 0.256 27 K C 1.179 177.872 176.600 0.154 0.000 1.053 27 K CA -0.037 56.289 56.287 0.066 0.000 1.002 27 K CB 0.987 33.521 32.500 0.056 0.000 1.384 27 K HN 0.332 nan 8.250 nan 0.000 0.537 28 S N -0.324 115.444 115.700 0.114 0.000 2.666 28 S HA 0.126 4.596 4.470 -0.000 0.000 0.279 28 S C 1.014 175.688 174.600 0.123 0.000 1.149 28 S CA -0.533 57.763 58.200 0.160 0.000 1.020 28 S CB 0.407 63.669 63.200 0.103 0.000 1.127 28 S HN 0.551 nan 8.310 nan 0.000 0.537 29 L N 0.544 121.829 121.223 0.103 0.000 2.084 29 L HA 0.240 4.580 4.340 -0.000 0.000 0.202 29 L C 2.620 179.521 176.870 0.052 0.000 1.074 29 L CA 1.883 56.763 54.840 0.067 0.000 0.757 29 L CB -1.077 41.014 42.059 0.054 0.000 0.918 29 L HN 0.970 nan 8.230 nan 0.000 0.444 30 E N -0.456 119.775 120.200 0.051 0.000 2.118 30 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 30 E C 1.904 178.529 176.600 0.042 0.000 0.992 30 E CA 1.597 58.022 56.400 0.041 0.000 0.804 30 E CB -0.030 29.694 29.700 0.039 0.000 0.741 30 E HN 0.660 nan 8.360 nan 0.000 0.458 31 E N 0.232 120.460 120.200 0.047 0.000 2.031 31 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 31 E C 2.103 178.732 176.600 0.048 0.000 0.994 31 E CA 0.917 57.345 56.400 0.046 0.000 0.800 31 E CB -0.191 29.535 29.700 0.043 0.000 0.752 31 E HN 0.329 nan 8.360 nan 0.000 0.447 32 A N 1.958 124.808 122.820 0.050 0.000 1.841 32 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 32 A C 2.076 179.678 177.584 0.031 0.000 1.199 32 A CA 1.731 53.795 52.037 0.045 0.000 0.621 32 A CB -0.697 18.332 19.000 0.050 0.000 0.835 32 A HN 0.112 nan 8.150 nan 0.000 0.445 33 R N -0.423 120.090 120.500 0.022 0.000 2.226 33 R HA -0.187 4.153 4.340 -0.000 0.000 0.246 33 R C 1.734 178.029 176.300 -0.008 0.000 1.161 33 R CA 1.678 57.778 56.100 0.001 0.000 0.997 33 R CB -0.529 29.772 30.300 0.002 0.000 0.870 33 R HN 0.723 nan 8.270 nan 0.000 0.465 34 N N -0.425 118.287 118.700 0.020 0.000 2.439 34 N HA 0.032 4.772 4.740 -0.000 0.000 0.176 34 N C 1.482 177.035 175.510 0.072 0.000 1.029 34 N CA -0.100 52.975 53.050 0.042 0.000 0.886 34 N CB 0.283 38.817 38.487 0.078 0.000 1.057 34 N HN -0.030 nan 8.380 nan 0.000 0.437 35 I N 2.437 123.046 120.570 0.066 0.000 2.036 35 I HA -0.251 3.919 4.170 -0.000 0.000 0.231 35 I C 2.131 178.289 176.117 0.068 0.000 1.044 35 I CA 1.494 62.840 61.300 0.076 0.000 1.315 35 I CB -1.348 36.688 38.000 0.060 0.000 1.051 35 I HN 0.203 nan 8.210 nan 0.000 0.391 36 L N -0.507 120.741 121.223 0.041 0.000 2.642 36 L HA -0.063 4.277 4.340 -0.000 0.000 0.236 36 L C 2.454 179.322 176.870 -0.003 0.000 1.169 36 L CA 0.977 55.836 54.840 0.031 0.000 0.851 36 L CB -0.868 41.208 42.059 0.029 0.000 0.968 36 L HN 0.247 nan 8.230 nan 0.000 0.453 37 R N 0.085 120.556 120.500 -0.049 0.000 2.119 37 R HA -0.092 4.248 4.340 -0.000 0.000 0.222 37 R C 0.453 176.600 176.300 -0.256 0.000 1.088 37 R CA 0.973 56.962 56.100 -0.184 0.000 0.984 37 R CB 0.013 30.140 30.300 -0.290 0.000 0.884 37 R HN 0.408 nan 8.270 nan 0.000 0.447 38 Y N 0.289 120.600 120.300 0.018 0.000 2.722 38 Y HA 0.332 4.882 4.550 -0.000 0.000 0.314 38 Y C -0.852 175.058 175.900 0.017 0.000 1.008 38 Y CA -0.356 57.754 58.100 0.016 0.000 1.294 38 Y CB 1.250 39.717 38.460 0.013 0.000 1.231 38 Y HN -0.154 nan 8.280 nan 0.000 0.558 39 T N 0.233 114.868 114.554 0.134 0.000 2.963 39 T HA 0.121 4.471 4.350 -0.000 0.000 0.328 39 T C -0.527 174.215 174.700 0.071 0.000 1.048 39 T CA -0.801 61.356 62.100 0.095 0.000 1.033 39 T CB 0.196 69.109 68.868 0.076 0.000 1.010 39 T HN 0.146 nan 8.240 nan 0.000 0.469 40 N N 3.602 122.342 118.700 0.067 0.000 2.475 40 N HA 0.297 5.037 4.740 -0.000 0.000 0.267 40 N C -0.656 174.877 175.510 0.038 0.000 1.169 40 N CA 0.390 53.468 53.050 0.047 0.000 0.947 40 N CB 0.241 38.753 38.487 0.041 0.000 1.061 40 N HN 0.315 nan 8.380 nan 0.000 0.466 41 K N 2.143 122.562 120.400 0.032 0.000 2.738 41 K HA -0.006 4.314 4.320 -0.000 0.000 0.278 41 K C -0.755 175.863 176.600 0.030 0.000 1.069 41 K CA -0.509 55.798 56.287 0.034 0.000 0.942 41 K CB 0.532 33.061 32.500 0.048 0.000 1.381 41 K HN 0.644 nan 8.250 nan 0.000 0.399 42 R N 1.028 121.542 120.500 0.023 0.000 2.845 42 R HA 0.024 4.364 4.340 -0.000 0.000 0.220 42 R C 0.626 176.980 176.300 0.091 0.000 1.528 42 R CA 1.322 57.425 56.100 0.006 0.000 1.374 42 R CB -0.428 29.876 30.300 0.006 0.000 1.104 42 R HN 0.661 nan 8.270 nan 0.000 0.510 43 G N -1.803 107.061 108.800 0.107 0.000 2.801 43 G HA2 0.065 4.025 3.960 -0.000 0.000 0.213 43 G HA3 0.065 4.025 3.960 -0.000 0.000 0.213 43 G C 1.008 175.996 174.900 0.147 0.000 1.052 43 G CA 0.403 45.606 45.100 0.172 0.000 0.868 43 G HN 0.314 nan 8.290 nan 0.000 0.589 44 A N 0.948 123.827 122.820 0.097 0.000 1.828 44 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 44 A C 2.006 179.640 177.584 0.082 0.000 1.203 44 A CA 1.784 53.867 52.037 0.076 0.000 0.614 44 A CB -1.064 17.969 19.000 0.056 0.000 0.844 44 A HN 0.412 nan 8.150 nan 0.000 0.445 45 Y N -0.390 119.854 120.300 -0.094 0.000 2.029 45 Y HA -0.345 4.205 4.550 0.000 0.000 0.269 45 Y C 2.076 177.925 175.900 -0.086 0.000 1.201 45 Y CA 2.575 60.572 58.100 -0.172 0.000 1.115 45 Y CB -0.670 37.567 38.460 -0.371 0.000 0.945 45 Y HN 0.281 nan 8.280 nan 0.000 0.497 46 F N -0.900 119.142 119.950 0.154 0.000 2.171 46 F HA -0.187 4.340 4.527 0.000 0.000 0.300 46 F C 2.475 178.260 175.800 -0.025 0.000 1.090 46 F CA 1.331 59.354 58.000 0.039 0.000 1.293 46 F CB -1.280 37.787 39.000 0.110 0.000 1.013 46 F HN -0.080 nan 8.300 nan 0.000 0.486 47 V N -0.344 119.682 119.914 0.187 0.000 2.720 47 V HA -0.260 3.860 4.120 -0.000 0.000 0.256 47 V C 2.412 178.530 176.094 0.041 0.000 1.082 47 V CA 1.563 63.922 62.300 0.098 0.000 1.101 47 V CB -1.244 30.628 31.823 0.082 0.000 0.693 47 V HN 0.341 nan 8.190 nan 0.000 0.479 48 A N -0.608 122.212 122.820 -0.000 0.000 1.903 48 A HA -0.077 4.243 4.320 -0.000 0.000 0.213 48 A C 2.147 179.692 177.584 -0.066 0.000 1.185 48 A CA 0.967 52.978 52.037 -0.044 0.000 0.628 48 A CB -0.294 18.657 19.000 -0.082 0.000 0.830 48 A HN 0.442 nan 8.150 nan 0.000 0.446 49 K N -0.586 119.751 120.400 -0.105 0.000 2.555 49 K HA 0.084 4.404 4.320 -0.000 0.000 0.193 49 K C 0.736 177.322 176.600 -0.023 0.000 1.032 49 K CA 0.581 56.811 56.287 -0.095 0.000 1.004 49 K CB 0.108 32.510 32.500 -0.164 0.000 0.804 49 K HN 0.263 nan 8.250 nan 0.000 0.496 50 V N 0.669 120.581 119.914 -0.004 0.000 3.252 50 V HA 0.136 4.256 4.120 -0.000 0.000 0.320 50 V C 0.549 176.640 176.094 -0.005 0.000 1.459 50 V CA -0.074 62.224 62.300 -0.003 0.000 1.095 50 V CB 0.299 32.125 31.823 0.005 0.000 0.997 50 V HN 0.267 nan 8.190 nan 0.000 0.469 51 L N -1.055 120.163 121.223 -0.009 0.000 2.435 51 L HA 0.322 4.662 4.340 -0.000 0.000 0.195 51 L C 2.184 179.046 176.870 -0.014 0.000 1.072 51 L CA 0.824 55.661 54.840 -0.006 0.000 0.833 51 L CB 0.362 42.419 42.059 -0.002 0.000 1.081 51 L HN 0.254 nan 8.230 nan 0.000 0.485 52 E N 0.063 120.250 120.200 -0.022 0.000 2.150 52 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 52 E C 1.860 178.448 176.600 -0.020 0.000 0.985 52 E CA 0.919 57.305 56.400 -0.022 0.000 0.814 52 E CB -0.086 29.596 29.700 -0.031 0.000 0.752 52 E HN 0.244 nan 8.360 nan 0.000 0.466 53 S N -1.206 114.481 115.700 -0.022 0.000 2.881 53 S HA 0.132 4.602 4.470 -0.000 0.000 0.228 53 S C 0.876 175.463 174.600 -0.021 0.000 0.965 53 S CA 0.618 58.806 58.200 -0.020 0.000 0.998 53 S CB -0.252 62.936 63.200 -0.021 0.000 0.795 53 S HN 0.279 nan 8.310 nan 0.000 0.518 54 A N -1.059 121.749 122.820 -0.021 0.000 2.701 54 A HA 0.746 5.066 4.320 -0.000 0.000 0.241 54 A C 1.509 179.077 177.584 -0.026 0.000 1.231 54 A CA 0.481 52.502 52.037 -0.027 0.000 1.003 54 A CB -0.344 18.640 19.000 -0.027 0.000 1.281 54 A HN 0.534 nan 8.150 nan 0.000 0.600 55 A N -0.094 122.716 122.820 -0.017 0.000 1.920 55 A HA 0.559 4.879 4.320 -0.000 0.000 0.209 55 A C 2.054 179.635 177.584 -0.005 0.000 1.229 55 A CA 1.261 53.291 52.037 -0.012 0.000 0.671 55 A CB -0.653 18.343 19.000 -0.007 0.000 0.886 55 A HN 1.100 nan 8.150 nan 0.000 0.461 56 A N -0.113 122.705 122.820 -0.004 0.000 2.239 56 A HA 0.034 4.354 4.320 -0.000 0.000 0.209 56 A C 1.094 178.684 177.584 0.010 0.000 1.171 56 A CA 0.867 52.905 52.037 0.002 0.000 0.768 56 A CB -0.706 18.293 19.000 -0.001 0.000 0.790 56 A HN 0.647 nan 8.150 nan 0.000 0.478 57 N N -0.964 117.739 118.700 0.005 0.000 2.282 57 N HA 0.362 5.102 4.740 -0.000 0.000 0.240 57 N C 0.372 175.886 175.510 0.008 0.000 1.182 57 N CA 0.509 53.566 53.050 0.011 0.000 0.874 57 N CB 0.688 39.167 38.487 -0.013 0.000 1.126 57 N HN 0.381 nan 8.380 nan 0.000 0.516 58 A N -0.232 122.598 122.820 0.017 0.000 2.630 58 A HA 0.383 4.703 4.320 -0.000 0.000 0.287 58 A C 0.543 178.150 177.584 0.037 0.000 1.040 58 A CA -0.095 51.952 52.037 0.017 0.000 0.971 58 A CB 0.431 19.417 19.000 -0.023 0.000 1.241 58 A HN 0.048 nan 8.150 nan 0.000 0.558 59 V N -0.908 119.031 119.914 0.043 0.000 5.482 59 V HA 0.058 4.178 4.120 -0.000 0.000 0.110 59 V C 2.099 178.210 176.094 0.028 0.000 0.967 59 V CA 0.481 62.798 62.300 0.028 0.000 1.266 59 V CB -0.594 31.238 31.823 0.014 0.000 2.022 59 V HN 0.492 nan 8.190 nan 0.000 0.536 60 N N 1.755 120.467 118.700 0.020 0.000 2.055 60 N HA -0.286 4.454 4.740 -0.000 0.000 0.200 60 N C 1.258 176.779 175.510 0.017 0.000 1.037 60 N CA 3.017 56.074 53.050 0.013 0.000 0.881 60 N CB -0.497 37.997 38.487 0.012 0.000 1.075 60 N HN 0.601 nan 8.380 nan 0.000 0.470 61 N N -1.057 117.679 118.700 0.060 0.000 2.309 61 N HA -0.090 4.650 4.740 -0.000 0.000 0.182 61 N C 0.293 175.879 175.510 0.126 0.000 1.018 61 N CA 1.192 54.314 53.050 0.120 0.000 0.876 61 N CB -0.062 38.546 38.487 0.201 0.000 0.972 61 N HN 0.506 nan 8.380 nan 0.000 0.434 62 H N -0.492 118.566 119.070 -0.020 0.000 3.109 62 H HA 0.071 4.627 4.556 -0.000 0.000 0.248 62 H C -1.224 174.090 175.328 -0.024 0.000 1.177 62 H CA -0.912 55.123 56.048 -0.022 0.000 0.977 62 H CB -0.170 29.576 29.762 -0.026 0.000 2.165 62 H HN 0.146 nan 8.280 nan 0.000 0.693 63 D N 1.213 121.633 120.400 0.033 0.000 7.839 63 D HA -0.258 4.382 4.640 -0.000 0.000 0.127 63 D C 0.275 176.584 176.300 0.016 0.000 1.013 63 D CA 0.784 54.790 54.000 0.011 0.000 0.897 63 D CB 0.036 40.827 40.800 -0.015 0.000 1.630 63 D HN 0.524 nan 8.370 nan 0.000 0.925 64 M N 1.118 120.725 119.600 0.012 0.000 2.540 64 M HA 0.101 4.581 4.480 -0.000 0.000 0.404 64 M C -0.274 176.018 176.300 -0.013 0.000 1.133 64 M CA -0.877 54.422 55.300 -0.002 0.000 0.900 64 M CB 0.683 33.282 32.600 -0.002 0.000 1.540 64 M HN 0.339 nan 8.290 nan 0.000 0.539 65 L N 2.164 123.383 121.223 -0.007 0.000 3.086 65 L HA -0.214 4.126 4.340 -0.000 0.000 0.560 65 L C 0.933 177.809 176.870 0.011 0.000 1.001 65 L CA 1.220 56.058 54.840 -0.003 0.000 1.293 65 L CB -0.467 41.579 42.059 -0.022 0.000 1.368 65 L HN 0.663 nan 8.230 nan 0.000 0.663 66 E N 2.334 122.547 120.200 0.022 0.000 2.097 66 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 66 E C 0.889 177.525 176.600 0.059 0.000 1.000 66 E CA 1.906 58.326 56.400 0.033 0.000 0.804 66 E CB 0.140 29.857 29.700 0.028 0.000 0.740 66 E HN 0.857 nan 8.360 nan 0.000 0.454 67 D N -0.496 119.951 120.400 0.079 0.000 2.371 67 D HA -0.090 4.550 4.640 -0.000 0.000 0.221 67 D C 1.599 178.019 176.300 0.200 0.000 0.986 67 D CA 0.587 54.663 54.000 0.125 0.000 0.899 67 D CB -0.011 40.872 40.800 0.138 0.000 0.902 67 D HN 0.241 nan 8.370 nan 0.000 0.530 68 R N -0.184 120.401 120.500 0.142 0.000 2.146 68 R HA 0.208 4.548 4.340 -0.000 0.000 0.206 68 R C 1.154 177.546 176.300 0.155 0.000 1.049 68 R CA -0.142 56.034 56.100 0.128 0.000 1.029 68 R CB 0.294 30.538 30.300 -0.094 0.000 0.949 68 R HN 0.064 nan 8.270 nan 0.000 0.471 69 L N 1.216 122.493 121.223 0.090 0.000 2.473 69 L HA 0.003 4.343 4.340 -0.000 0.000 0.280 69 L C -0.119 176.857 176.870 0.176 0.000 1.266 69 L CA 0.375 55.248 54.840 0.056 0.000 0.824 69 L CB -0.090 41.968 42.059 -0.001 0.000 1.091 69 L HN 0.175 nan 8.230 nan 0.000 0.534 70 Y N -2.202 118.114 120.300 0.026 0.000 2.810 70 Y HA 0.457 5.007 4.550 -0.000 0.000 0.355 70 Y C -1.290 174.622 175.900 0.021 0.000 1.211 70 Y CA -1.695 56.420 58.100 0.026 0.000 1.112 70 Y CB 0.438 38.916 38.460 0.030 0.000 1.383 70 Y HN 0.116 nan 8.280 nan 0.000 0.458 71 V N 1.747 121.763 119.914 0.171 0.000 2.353 71 V HA 0.339 4.459 4.120 -0.000 0.000 0.264 71 V C 0.616 176.760 176.094 0.082 0.000 1.049 71 V CA -0.692 61.622 62.300 0.023 0.000 0.896 71 V CB 0.687 32.563 31.823 0.089 0.000 1.025 71 V HN 0.864 nan 8.190 nan 0.000 0.475 72 K N 2.938 123.202 120.400 -0.226 0.000 2.633 72 K HA 0.346 4.666 4.320 -0.000 0.000 0.193 72 K C 0.655 177.308 176.600 0.087 0.000 1.033 72 K CA 0.863 57.144 56.287 -0.010 0.000 0.980 72 K CB 0.028 32.430 32.500 -0.163 0.000 0.800 72 K HN 1.009 nan 8.250 nan 0.000 0.493 73 A N -0.486 122.382 122.820 0.081 0.000 2.306 73 A HA 0.570 4.890 4.320 -0.000 0.000 0.289 73 A C -1.772 175.875 177.584 0.105 0.000 0.993 73 A CA -0.487 51.600 52.037 0.083 0.000 0.548 73 A CB -0.168 18.853 19.000 0.035 0.000 1.524 73 A HN 0.159 nan 8.150 nan 0.000 0.627 74 A N -0.984 121.930 122.820 0.157 0.000 2.472 74 A HA 0.684 5.004 4.320 -0.000 0.000 0.312 74 A C -1.349 176.405 177.584 0.284 0.000 1.023 74 A CA 0.282 52.438 52.037 0.198 0.000 0.938 74 A CB -0.012 19.056 19.000 0.114 0.000 1.176 74 A HN 2.550 nan 8.150 nan 0.000 0.366 75 Y N 0.296 120.609 120.300 0.023 0.000 2.401 75 Y HA 0.720 5.270 4.550 0.000 0.000 0.330 75 Y C -0.916 175.004 175.900 0.033 0.000 1.071 75 Y CA -1.703 56.413 58.100 0.027 0.000 1.049 75 Y CB 0.796 39.270 38.460 0.024 0.000 1.239 75 Y HN 1.035 nan 8.280 nan 0.000 0.437 76 V N 4.440 124.340 119.914 -0.022 0.000 2.546 76 V HA 0.433 4.553 4.120 -0.000 0.000 0.284 76 V C -0.830 175.229 176.094 -0.058 0.000 1.050 76 V CA 0.102 62.355 62.300 -0.080 0.000 0.981 76 V CB 1.226 33.037 31.823 -0.020 0.000 0.990 76 V HN 0.941 nan 8.190 nan 0.000 0.474 77 D N 3.993 124.359 120.400 -0.056 0.000 2.498 77 D HA 0.323 4.963 4.640 -0.000 0.000 0.247 77 D C -0.688 175.583 176.300 -0.048 0.000 1.070 77 D CA -0.295 53.715 54.000 0.018 0.000 0.842 77 D CB 2.262 43.113 40.800 0.085 0.000 1.361 77 D HN 0.797 nan 8.370 nan 0.000 0.484 78 E N 1.066 121.214 120.200 -0.085 0.000 2.313 78 E HA 0.543 4.893 4.350 -0.000 0.000 0.272 78 E C -0.011 176.419 176.600 -0.282 0.000 1.038 78 E CA -0.572 55.705 56.400 -0.204 0.000 0.863 78 E CB 1.138 30.771 29.700 -0.111 0.000 1.060 78 E HN 0.476 nan 8.360 nan 0.000 0.402 79 G N 3.044 111.575 108.800 -0.447 0.000 3.271 79 G HA2 0.375 4.335 3.960 -0.000 0.000 0.174 79 G HA3 0.375 4.335 3.960 -0.000 0.000 0.174 79 G C -2.220 172.558 174.900 -0.203 0.000 1.385 79 G CA -0.674 44.215 45.100 -0.351 0.000 0.979 79 G HN 0.642 nan 8.290 nan 0.000 0.610 80 P HA 0.466 nan 4.420 nan 0.000 0.297 80 P C -0.726 176.468 177.300 -0.176 0.000 1.342 80 P CA -0.036 62.961 63.100 -0.171 0.000 0.801 80 P CB 1.306 32.895 31.700 -0.185 0.000 0.920 81 A N 5.212 127.958 122.820 -0.122 0.000 2.444 81 A HA 0.226 4.546 4.320 -0.000 0.000 0.273 81 A C 0.338 177.872 177.584 -0.084 0.000 1.136 81 A CA -0.362 51.614 52.037 -0.101 0.000 0.799 81 A CB -0.507 18.449 19.000 -0.073 0.000 1.081 81 A HN 0.504 nan 8.150 nan 0.000 0.509 82 L N 3.421 124.594 121.223 -0.084 0.000 2.597 82 L HA 0.035 4.375 4.340 -0.000 0.000 0.271 82 L C 0.728 177.572 176.870 -0.043 0.000 1.157 82 L CA 1.144 55.947 54.840 -0.061 0.000 0.928 82 L CB -0.282 41.745 42.059 -0.052 0.000 1.216 82 L HN 0.556 nan 8.230 nan 0.000 0.481 83 K N 5.221 125.600 120.400 -0.036 0.000 2.276 83 K HA 0.495 4.815 4.320 -0.000 0.000 0.285 83 K C -0.179 176.410 176.600 -0.020 0.000 1.062 83 K CA -0.697 55.574 56.287 -0.027 0.000 0.918 83 K CB 1.047 33.532 32.500 -0.024 0.000 1.055 83 K HN 0.363 nan 8.250 nan 0.000 0.477 84 R N 1.267 121.757 120.500 -0.016 0.000 2.867 84 R HA 0.460 4.800 4.340 -0.000 0.000 0.268 84 R C -0.679 175.615 176.300 -0.010 0.000 1.014 84 R CA -1.037 55.056 56.100 -0.012 0.000 0.946 84 R CB 1.500 31.793 30.300 -0.011 0.000 1.208 84 R HN 0.270 nan 8.270 nan 0.000 0.477 85 V N 1.994 121.904 119.914 -0.007 0.000 2.644 85 V HA 0.398 4.518 4.120 -0.000 0.000 0.295 85 V C -0.298 175.793 176.094 -0.005 0.000 1.053 85 V CA -0.817 61.480 62.300 -0.006 0.000 0.987 85 V CB 1.460 33.280 31.823 -0.005 0.000 1.006 85 V HN 0.480 nan 8.190 nan 0.000 0.472 86 L N 7.364 128.584 121.223 -0.005 0.000 2.377 86 L HA 0.681 5.021 4.340 -0.000 0.000 0.270 86 L C -2.600 174.268 176.870 -0.004 0.000 0.991 86 L CA -1.760 53.078 54.840 -0.004 0.000 0.851 86 L CB 1.524 43.580 42.059 -0.004 0.000 1.218 86 L HN 0.398 nan 8.230 nan 0.000 0.420 87 P HA 0.414 nan 4.420 nan 0.000 0.270 87 P C -0.945 176.353 177.300 -0.002 0.000 1.227 87 P CA -0.222 62.876 63.100 -0.003 0.000 0.788 87 P CB 0.630 32.329 31.700 -0.002 0.000 0.926 88 R N -0.113 120.386 120.500 -0.002 0.000 2.829 88 R HA 0.711 5.051 4.340 -0.000 0.000 0.267 88 R C -1.250 175.049 176.300 -0.002 0.000 1.051 88 R CA -0.896 55.203 56.100 -0.002 0.000 0.927 88 R CB 0.239 30.538 30.300 -0.002 0.000 1.292 88 R HN 0.457 nan 8.270 nan 0.000 0.445 89 A N 1.204 124.023 122.820 -0.002 0.000 2.565 89 A HA 0.204 4.524 4.320 -0.000 0.000 0.237 89 A C -0.392 177.191 177.584 -0.001 0.000 1.053 89 A CA 0.823 52.859 52.037 -0.001 0.000 0.755 89 A CB -0.304 18.695 19.000 -0.001 0.000 0.980 89 A HN 0.711 nan 8.150 nan 0.000 0.506 90 R N 0.549 121.049 120.500 -0.001 0.000 3.322 90 R HA -0.170 4.170 4.340 -0.000 0.000 0.253 90 R C 0.903 177.202 176.300 -0.001 0.000 0.987 90 R CA 0.904 57.003 56.100 -0.001 0.000 0.666 90 R CB -2.342 27.957 30.300 -0.001 0.000 1.072 90 R HN 2.324 nan 8.270 nan 0.000 0.447 91 G N 0.668 109.468 108.800 -0.001 0.000 2.142 91 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.255 91 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.255 91 G C 0.442 175.341 174.900 -0.002 0.000 0.803 91 G CA 0.986 46.085 45.100 -0.002 0.000 1.195 91 G HN 0.503 nan 8.290 nan 0.000 0.366 92 R N 0.713 121.212 120.500 -0.002 0.000 1.832 92 R HA 0.836 5.176 4.340 -0.000 0.000 0.134 92 R C 0.620 176.919 176.300 -0.002 0.000 0.929 92 R CA 0.178 56.277 56.100 -0.002 0.000 1.715 92 R CB 0.486 30.784 30.300 -0.002 0.000 1.392 92 R HN 1.029 nan 8.270 nan 0.000 0.655 93 A N 0.742 123.560 122.820 -0.003 0.000 2.550 93 A HA 0.355 4.675 4.320 -0.000 0.000 0.282 93 A C -1.883 175.699 177.584 -0.004 0.000 1.071 93 A CA -0.701 51.334 52.037 -0.003 0.000 0.838 93 A CB 0.918 19.916 19.000 -0.003 0.000 1.361 93 A HN 0.414 nan 8.150 nan 0.000 0.408 94 D N 2.655 123.052 120.400 -0.004 0.000 2.481 94 D HA 0.414 5.054 4.640 -0.000 0.000 0.246 94 D C 0.145 176.442 176.300 -0.006 0.000 1.109 94 D CA -0.020 53.977 54.000 -0.005 0.000 0.845 94 D CB 1.536 42.333 40.800 -0.005 0.000 1.160 94 D HN 0.655 nan 8.370 nan 0.000 0.534 95 I N 0.794 121.360 120.570 -0.007 0.000 2.329 95 I HA 0.364 4.534 4.170 -0.000 0.000 0.295 95 I C 0.027 176.138 176.117 -0.011 0.000 1.109 95 I CA -0.441 60.853 61.300 -0.009 0.000 1.297 95 I CB 0.475 38.469 38.000 -0.010 0.000 1.433 95 I HN 0.227 nan 8.210 nan 0.000 0.509 96 I N 7.166 127.729 120.570 -0.011 0.000 2.325 96 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 96 I C -0.127 175.980 176.117 -0.016 0.000 1.019 96 I CA -0.506 60.787 61.300 -0.012 0.000 1.302 96 I CB 0.464 38.458 38.000 -0.009 0.000 1.401 96 I HN 0.651 nan 8.210 nan 0.000 0.485 97 K N 8.071 128.460 120.400 -0.019 0.000 2.250 97 K HA 0.229 4.549 4.320 -0.000 0.000 0.280 97 K C -0.312 176.270 176.600 -0.029 0.000 1.098 97 K CA -0.494 55.777 56.287 -0.027 0.000 0.916 97 K CB 0.690 33.172 32.500 -0.030 0.000 1.209 97 K HN 0.509 nan 8.250 nan 0.000 0.461 98 K N 3.427 123.810 120.400 -0.030 0.000 2.989 98 K HA 0.031 4.351 4.320 -0.000 0.000 0.264 98 K C -0.034 176.539 176.600 -0.044 0.000 1.228 98 K CA -0.154 56.116 56.287 -0.028 0.000 1.186 98 K CB -0.109 32.377 32.500 -0.022 0.000 1.409 98 K HN 0.276 nan 8.250 nan 0.000 0.271 99 R N 0.621 121.092 120.500 -0.049 0.000 2.448 99 R HA -0.156 4.184 4.340 -0.000 0.000 0.272 99 R C 0.473 176.719 176.300 -0.091 0.000 0.935 99 R CA 0.918 56.977 56.100 -0.069 0.000 1.084 99 R CB -0.113 30.154 30.300 -0.055 0.000 0.840 99 R HN 0.249 nan 8.270 nan 0.000 0.432 100 T N 0.379 114.849 114.554 -0.139 0.000 2.909 100 T HA 0.547 4.897 4.350 -0.000 0.000 0.299 100 T C -1.211 173.334 174.700 -0.259 0.000 1.073 100 T CA -0.446 61.544 62.100 -0.184 0.000 0.999 100 T CB 1.207 69.938 68.868 -0.228 0.000 1.098 100 T HN 0.502 nan 8.240 nan 0.000 0.477 101 S N 2.169 117.709 115.700 -0.267 0.000 2.536 101 S HA 0.491 4.961 4.470 -0.000 0.000 0.271 101 S C -1.788 172.644 174.600 -0.280 0.000 1.134 101 S CA -0.935 57.060 58.200 -0.342 0.000 0.897 101 S CB 0.962 64.048 63.200 -0.189 0.000 1.094 101 S HN 0.905 nan 8.310 nan 0.000 0.473 102 H N 0.568 119.593 119.070 -0.074 0.000 2.504 102 H HA 0.693 5.249 4.556 0.000 0.000 0.322 102 H C -0.400 174.855 175.328 -0.123 0.000 1.055 102 H CA -0.893 55.110 56.048 -0.075 0.000 1.231 102 H CB -0.115 29.635 29.762 -0.019 0.000 1.417 102 H HN 0.503 nan 8.280 nan 0.000 0.472 103 I N 1.917 122.483 120.570 -0.007 0.000 2.440 103 I HA 0.423 4.593 4.170 -0.000 0.000 0.294 103 I C 0.323 176.369 176.117 -0.118 0.000 0.995 103 I CA -0.906 60.347 61.300 -0.077 0.000 1.306 103 I CB 1.608 39.578 38.000 -0.050 0.000 1.407 103 I HN 0.695 nan 8.210 nan 0.000 0.501 104 T N 1.960 116.384 114.554 -0.218 0.000 2.932 104 T HA 0.831 5.181 4.350 -0.000 0.000 0.289 104 T C -0.508 174.158 174.700 -0.056 0.000 1.039 104 T CA -0.750 61.233 62.100 -0.195 0.000 1.024 104 T CB 2.095 70.716 68.868 -0.413 0.000 1.090 104 T HN 0.430 nan 8.240 nan 0.000 0.496 105 V N 1.902 121.819 119.914 0.005 0.000 2.817 105 V HA 0.558 4.678 4.120 -0.000 0.000 0.303 105 V C -0.695 175.415 176.094 0.028 0.000 1.151 105 V CA -1.070 61.253 62.300 0.039 0.000 0.929 105 V CB 1.553 33.383 31.823 0.013 0.000 1.030 105 V HN 1.149 nan 8.190 nan 0.000 0.427 106 I N 2.182 122.771 120.570 0.031 0.000 2.497 106 I HA 0.726 4.896 4.170 -0.000 0.000 0.284 106 I C -1.131 174.939 176.117 -0.078 0.000 1.060 106 I CA -0.584 60.703 61.300 -0.021 0.000 1.071 106 I CB 1.518 39.515 38.000 -0.005 0.000 1.216 106 I HN 0.348 nan 8.210 nan 0.000 0.442 107 L N 5.211 126.361 121.223 -0.122 0.000 2.657 107 L HA 1.000 5.340 4.340 -0.000 0.000 0.240 107 L C 0.785 177.451 176.870 -0.340 0.000 1.151 107 L CA -0.190 54.520 54.840 -0.217 0.000 0.831 107 L CB 1.062 43.033 42.059 -0.146 0.000 1.539 107 L HN 0.884 nan 8.230 nan 0.000 0.511 108 G N -1.396 107.095 108.800 -0.515 0.000 2.655 108 G HA2 0.391 4.351 3.960 -0.000 0.000 0.296 108 G HA3 0.391 4.351 3.960 -0.000 0.000 0.296 108 G C -1.634 173.048 174.900 -0.362 0.000 1.485 108 G CA -0.691 44.121 45.100 -0.480 0.000 0.869 108 G HN 0.369 nan 8.290 nan 0.000 0.540 109 E N 0.624 120.747 120.200 -0.129 0.000 2.360 109 E HA 0.236 4.586 4.350 -0.000 0.000 0.269 109 E C 0.512 177.180 176.600 0.114 0.000 1.022 109 E CA -0.180 56.211 56.400 -0.015 0.000 0.887 109 E CB 1.946 31.626 29.700 -0.033 0.000 0.990 109 E HN 0.405 nan 8.360 nan 0.000 0.426 110 K N 2.899 123.411 120.400 0.187 0.000 2.890 110 K HA -0.003 4.317 4.320 -0.000 0.000 0.187 110 K C 0.987 177.671 176.600 0.140 0.000 1.103 110 K CA 0.334 56.774 56.287 0.256 0.000 1.284 110 K CB -0.430 32.253 32.500 0.306 0.000 1.754 110 K HN 0.651 nan 8.250 nan 0.000 0.471 111 H N -1.007 118.105 119.070 0.071 0.000 2.385 111 H HA 0.388 4.944 4.556 -0.000 0.000 0.377 111 H C 0.541 175.893 175.328 0.039 0.000 1.985 111 H CA 0.522 56.596 56.048 0.043 0.000 1.423 111 H CB -0.277 29.503 29.762 0.030 0.000 1.590 111 H HN 0.515 nan 8.280 nan 0.000 0.547 112 G N -2.117 106.710 108.800 0.044 0.000 2.360 112 G HA2 0.420 4.380 3.960 -0.000 0.000 0.276 112 G HA3 0.420 4.380 3.960 -0.000 0.000 0.276 112 G C -0.476 174.455 174.900 0.051 0.000 1.256 112 G CA -0.009 45.070 45.100 -0.035 0.000 0.890 112 G HN 0.779 nan 8.290 nan 0.000 0.486 113 K N 0.000 120.414 120.400 0.023 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.305 56.287 0.030 0.000 0.838 113 K CB 0.000 32.509 32.500 0.015 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543