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 1knq_1_A DATA FIRST_RESID 3 DATA SEQUENCE TTNHDHHIYV LMGVSGSGKS AVASEVAHQL HAAFLDGDFL HPRRNIEKMA DATA SEQUENCE SGEPLNDDDR KPWLQALNDA AFAMQRTNKV SLIVCSALKK HYRDLLREGN DATA SEQUENCE PNLSFIYLKG DFDVIESRLK ARKGHFFKTQ MLVTQFETLQ EPGADETDVL DATA SEQUENCE VVDIDQPLEG VVASTIEVIK K 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.715 174.700 0.026 0.000 1.109 3 T CA 0.000 62.202 62.100 0.169 0.000 1.349 3 T CB 0.000 69.083 68.868 0.358 0.000 0.612 4 T N 3.912 118.498 114.554 0.053 0.000 2.761 4 T HA 0.531 4.881 4.350 0.000 0.000 0.296 4 T C -0.513 174.069 174.700 -0.197 0.000 0.934 4 T CA -0.252 61.779 62.100 -0.116 0.000 1.091 4 T CB 0.689 69.476 68.868 -0.134 0.000 0.896 4 T HN 0.483 nan 8.240 nan 0.000 0.515 5 N N 2.025 120.572 118.700 -0.256 0.000 2.462 5 N HA 0.115 4.855 4.740 0.000 0.000 0.242 5 N C 0.625 175.998 175.510 -0.228 0.000 1.010 5 N CA -0.227 52.663 53.050 -0.266 0.000 0.939 5 N CB 0.525 38.717 38.487 -0.492 0.000 1.127 5 N HN 0.552 nan 8.380 nan 0.000 0.509 6 H N 1.033 120.043 119.070 -0.099 0.000 2.545 6 H HA 0.023 4.579 4.556 0.000 0.000 0.282 6 H C 0.428 175.752 175.328 -0.007 0.000 1.020 6 H CA 1.070 57.096 56.048 -0.037 0.000 1.243 6 H CB 0.597 30.347 29.762 -0.020 0.000 1.377 6 H HN 0.597 nan 8.280 nan 0.000 0.581 7 D N -0.566 119.858 120.400 0.040 0.000 2.347 7 D HA -0.018 4.622 4.640 0.000 0.000 0.213 7 D C 0.194 176.623 176.300 0.216 0.000 0.985 7 D CA 0.507 54.557 54.000 0.082 0.000 0.879 7 D CB 0.268 41.089 40.800 0.035 0.000 0.919 7 D HN 0.575 nan 8.370 nan 0.000 0.526 8 H N -1.067 118.012 119.070 0.014 0.000 2.525 8 H HA 0.461 5.017 4.556 0.000 0.000 0.340 8 H C -0.644 174.690 175.328 0.011 0.000 1.168 8 H CA -0.647 55.403 56.048 0.002 0.000 1.247 8 H CB 1.751 31.481 29.762 -0.054 0.000 1.568 8 H HN -0.061 nan 8.280 nan 0.000 0.536 9 H N 0.133 119.200 119.070 -0.005 0.000 2.961 9 H HA 0.383 4.939 4.556 0.000 0.000 0.371 9 H C -1.551 173.622 175.328 -0.259 0.000 1.190 9 H CA -0.598 55.343 56.048 -0.178 0.000 1.138 9 H CB 1.185 30.798 29.762 -0.248 0.000 1.816 9 H HN 0.391 nan 8.280 nan 0.000 0.551 10 I N 3.916 124.072 120.570 -0.691 0.000 2.406 10 I HA 0.222 4.392 4.170 0.000 0.000 0.290 10 I C -1.153 174.638 176.117 -0.544 0.000 0.999 10 I CA -0.387 60.651 61.300 -0.437 0.000 1.124 10 I CB 1.146 38.925 38.000 -0.367 0.000 1.289 10 I HN 0.482 nan 8.210 nan 0.000 0.441 11 Y N 5.179 125.460 120.300 -0.030 0.000 2.342 11 Y HA 0.511 5.061 4.550 0.000 0.000 0.338 11 Y C -0.091 175.748 175.900 -0.102 0.000 0.965 11 Y CA -0.996 57.087 58.100 -0.028 0.000 1.159 11 Y CB 1.480 39.972 38.460 0.054 0.000 1.157 11 Y HN 0.196 nan 8.280 nan 0.000 0.486 12 V N 5.625 125.463 119.914 -0.127 0.000 2.368 12 V HA 0.153 4.273 4.120 0.000 0.000 0.266 12 V C -0.018 176.124 176.094 0.080 0.000 1.045 12 V CA -0.725 61.501 62.300 -0.123 0.000 0.899 12 V CB 0.607 32.186 31.823 -0.406 0.000 1.006 12 V HN 0.556 nan 8.190 nan 0.000 0.470 13 L N 7.190 128.486 121.223 0.121 0.000 2.313 13 L HA 0.459 4.799 4.340 0.000 0.000 0.282 13 L C 0.089 177.066 176.870 0.178 0.000 1.092 13 L CA 0.546 55.478 54.840 0.153 0.000 0.831 13 L CB 0.722 42.848 42.059 0.111 0.000 1.159 13 L HN 0.783 nan 8.230 nan 0.000 0.442 14 M N 1.939 121.677 119.600 0.230 0.000 2.761 14 M HA 0.988 5.468 4.480 0.000 0.000 0.305 14 M C -0.007 176.426 176.300 0.223 0.000 1.235 14 M CA -0.524 54.902 55.300 0.211 0.000 0.850 14 M CB 2.763 35.493 32.600 0.216 0.000 1.744 14 M HN 0.479 nan 8.290 nan 0.000 0.480 15 G N 0.181 109.069 108.800 0.146 0.000 2.339 15 G HA2 0.313 4.273 3.960 0.000 0.000 0.381 15 G HA3 0.313 4.273 3.960 0.000 0.000 0.381 15 G C -1.078 173.857 174.900 0.059 0.000 1.400 15 G CA -0.568 44.627 45.100 0.160 0.000 1.002 15 G HN 1.630 nan 8.290 nan 0.000 0.633 16 V N -0.874 119.027 119.914 -0.022 0.000 2.963 16 V HA 0.679 4.799 4.120 0.000 0.000 0.306 16 V C 1.341 177.438 176.094 0.006 0.000 1.077 16 V CA 0.403 62.662 62.300 -0.068 0.000 1.124 16 V CB 1.290 32.957 31.823 -0.260 0.000 0.987 16 V HN 2.242 nan 8.190 nan 0.000 0.487 17 S N 3.471 119.190 115.700 0.031 0.000 2.596 17 S HA 0.404 4.874 4.470 0.000 0.000 0.298 17 S C 1.336 175.965 174.600 0.048 0.000 1.255 17 S CA 0.817 59.047 58.200 0.050 0.000 1.083 17 S CB -0.718 62.514 63.200 0.053 0.000 0.837 17 S HN 2.745 nan 8.310 nan 0.000 0.499 18 G N 3.042 111.867 108.800 0.042 0.000 2.211 18 G HA2 -0.253 3.708 3.960 0.000 0.000 0.201 18 G HA3 -0.253 3.708 3.960 0.000 0.000 0.201 18 G C 0.793 175.700 174.900 0.012 0.000 0.997 18 G CA 0.451 45.568 45.100 0.029 0.000 0.652 18 G HN 1.527 nan 8.290 nan 0.000 0.500 19 S N 0.409 116.122 115.700 0.022 0.000 2.607 19 S HA 0.404 4.874 4.470 0.000 0.000 0.224 19 S C 2.007 176.612 174.600 0.008 0.000 0.969 19 S CA 1.247 59.457 58.200 0.018 0.000 0.927 19 S CB 0.087 63.309 63.200 0.037 0.000 0.772 19 S HN 2.322 nan 8.310 nan 0.000 0.533 20 G N 1.752 110.556 108.800 0.007 0.000 2.182 20 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 20 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 20 G C 0.637 175.542 174.900 0.009 0.000 1.042 20 G CA 0.441 45.541 45.100 -0.001 0.000 0.775 20 G HN 0.518 nan 8.290 nan 0.000 0.501 21 K N -0.123 120.297 120.400 0.033 0.000 2.032 21 K HA -0.066 4.254 4.320 0.000 0.000 0.209 21 K C 3.137 179.761 176.600 0.039 0.000 1.048 21 K CA 1.941 58.257 56.287 0.048 0.000 0.927 21 K CB -0.353 32.197 32.500 0.083 0.000 0.712 21 K HN 0.629 nan 8.250 nan 0.000 0.441 22 S N 1.373 117.109 115.700 0.060 0.000 2.368 22 S HA -0.049 4.421 4.470 0.000 0.000 0.224 22 S C 2.221 176.818 174.600 -0.005 0.000 1.029 22 S CA 1.482 59.739 58.200 0.094 0.000 0.988 22 S CB -0.430 62.842 63.200 0.121 0.000 0.838 22 S HN 0.302 nan 8.310 nan 0.000 0.462 23 A N 0.660 123.474 122.820 -0.011 0.000 1.902 23 A HA 0.095 4.415 4.320 0.000 0.000 0.217 23 A C 2.427 179.956 177.584 -0.093 0.000 1.181 23 A CA 1.807 53.818 52.037 -0.043 0.000 0.623 23 A CB -0.805 18.179 19.000 -0.026 0.000 0.818 23 A HN 0.434 nan 8.150 nan 0.000 0.443 24 V N -0.256 119.607 119.914 -0.085 0.000 2.270 24 V HA -0.206 3.914 4.120 0.000 0.000 0.245 24 V C 3.079 179.068 176.094 -0.175 0.000 1.043 24 V CA 1.915 64.154 62.300 -0.101 0.000 1.014 24 V CB -1.276 30.508 31.823 -0.064 0.000 0.645 24 V HN 0.608 nan 8.190 nan 0.000 0.447 25 A N -0.823 121.863 122.820 -0.223 0.000 1.908 25 A HA -0.255 4.065 4.320 0.000 0.000 0.218 25 A C 2.544 179.668 177.584 -0.767 0.000 1.181 25 A CA 2.342 54.145 52.037 -0.390 0.000 0.627 25 A CB -0.845 17.986 19.000 -0.282 0.000 0.818 25 A HN 0.459 nan 8.150 nan 0.000 0.445 26 S N -0.950 114.226 115.700 -0.873 0.000 2.368 26 S HA -0.194 4.276 4.470 0.000 0.000 0.225 26 S C 2.083 176.482 174.600 -0.336 0.000 1.030 26 S CA 1.868 59.596 58.200 -0.787 0.000 0.999 26 S CB -0.254 62.737 63.200 -0.348 0.000 0.844 26 S HN 0.653 nan 8.310 nan 0.000 0.459 27 E N 0.514 120.580 120.200 -0.224 0.000 2.076 27 E HA -0.014 4.336 4.350 0.000 0.000 0.190 27 E C 1.912 178.457 176.600 -0.091 0.000 0.979 27 E CA 1.044 57.380 56.400 -0.107 0.000 0.807 27 E CB -0.440 29.209 29.700 -0.084 0.000 0.761 27 E HN 0.301 nan 8.360 nan 0.000 0.454 28 V N 0.947 120.777 119.914 -0.141 0.000 2.287 28 V HA -0.295 3.825 4.120 0.000 0.000 0.248 28 V C 2.375 178.401 176.094 -0.114 0.000 1.053 28 V CA 2.007 64.233 62.300 -0.122 0.000 1.027 28 V CB -0.983 30.759 31.823 -0.135 0.000 0.646 28 V HN 0.457 nan 8.190 nan 0.000 0.447 29 A N -1.246 121.484 122.820 -0.149 0.000 1.933 29 A HA -0.286 4.034 4.320 0.000 0.000 0.218 29 A C 2.248 179.794 177.584 -0.064 0.000 1.175 29 A CA 1.958 53.945 52.037 -0.083 0.000 0.628 29 A CB -0.895 18.059 19.000 -0.077 0.000 0.814 29 A HN 0.729 nan 8.150 nan 0.000 0.444 30 H N -0.496 118.474 119.070 -0.167 0.000 2.389 30 H HA -0.080 4.476 4.556 0.000 0.000 0.299 30 H C 2.020 177.168 175.328 -0.300 0.000 1.081 30 H CA 1.841 57.769 56.048 -0.201 0.000 1.345 30 H CB 0.060 29.730 29.762 -0.154 0.000 1.393 30 H HN 0.626 nan 8.280 nan 0.000 0.520 31 Q N 0.023 119.685 119.800 -0.228 0.000 2.172 31 Q HA -0.020 4.320 4.340 0.000 0.000 0.200 31 Q C 2.218 178.119 176.000 -0.165 0.000 0.964 31 Q CA 0.727 56.392 55.803 -0.230 0.000 0.855 31 Q CB 0.355 29.041 28.738 -0.087 0.000 0.918 31 Q HN 0.465 nan 8.270 nan 0.000 0.444 32 L N -0.579 120.579 121.223 -0.108 0.000 2.607 32 L HA 0.090 4.430 4.340 0.000 0.000 0.228 32 L C -0.437 176.504 176.870 0.119 0.000 1.123 32 L CA -0.083 54.767 54.840 0.016 0.000 0.890 32 L CB -0.109 41.943 42.059 -0.012 0.000 1.103 32 L HN 0.324 nan 8.230 nan 0.000 0.468 33 H N -0.936 118.080 119.070 -0.091 0.000 2.713 33 H HA -0.146 4.410 4.556 0.000 0.000 0.311 33 H C 0.413 175.727 175.328 -0.023 0.000 1.175 33 H CA 0.399 56.406 56.048 -0.068 0.000 1.143 33 H CB -1.525 28.192 29.762 -0.074 0.000 1.434 33 H HN 0.467 nan 8.280 nan 0.000 0.418 34 A N 0.040 122.895 122.820 0.060 0.000 2.256 34 A HA 0.865 5.185 4.320 0.000 0.000 0.318 34 A C 0.666 178.305 177.584 0.091 0.000 1.103 34 A CA -0.175 51.903 52.037 0.068 0.000 0.860 34 A CB 0.862 19.905 19.000 0.071 0.000 1.182 34 A HN 0.714 nan 8.150 nan 0.000 0.501 35 A N -0.142 122.731 122.820 0.089 0.000 2.371 35 A HA 0.589 4.909 4.320 0.000 0.000 0.257 35 A C -0.742 176.965 177.584 0.205 0.000 1.089 35 A CA 0.022 52.124 52.037 0.109 0.000 0.794 35 A CB -0.048 18.981 19.000 0.049 0.000 1.029 35 A HN 1.568 nan 8.150 nan 0.000 0.488 36 F N 1.906 121.873 119.950 0.027 0.000 2.573 36 F HA 0.602 5.130 4.527 0.001 0.000 0.316 36 F C -1.522 174.299 175.800 0.035 0.000 1.148 36 F CA -1.296 56.721 58.000 0.029 0.000 0.940 36 F CB 1.480 40.501 39.000 0.036 0.000 1.214 36 F HN 0.533 nan 8.300 nan 0.000 0.448 37 L N 6.224 127.160 121.223 -0.479 0.000 2.406 37 L HA 0.446 4.786 4.340 0.000 0.000 0.272 37 L C -1.376 175.086 176.870 -0.680 0.000 0.980 37 L CA -0.532 53.962 54.840 -0.578 0.000 0.831 37 L CB 1.238 43.172 42.059 -0.209 0.000 1.253 37 L HN 0.630 nan 8.230 nan 0.000 0.406 38 D N 3.353 123.253 120.400 -0.834 0.000 2.365 38 D HA 0.208 4.848 4.640 0.000 0.000 0.237 38 D C 1.153 177.183 176.300 -0.450 0.000 1.190 38 D CA 0.193 53.818 54.000 -0.624 0.000 0.867 38 D CB 1.961 42.196 40.800 -0.942 0.000 1.050 38 D HN 0.736 nan 8.370 nan 0.000 0.491 39 G N 2.715 111.413 108.800 -0.171 0.000 2.479 39 G HA2 -0.332 3.628 3.960 0.000 0.000 0.220 39 G HA3 -0.332 3.628 3.960 0.000 0.000 0.220 39 G C 1.288 176.331 174.900 0.238 0.000 1.115 39 G CA 1.149 46.252 45.100 0.004 0.000 0.757 39 G HN 0.657 nan 8.290 nan 0.000 0.560 40 D N 0.735 121.174 120.400 0.065 0.000 2.221 40 D HA -0.035 4.605 4.640 0.000 0.000 0.204 40 D C 2.016 178.432 176.300 0.193 0.000 0.982 40 D CA 0.779 54.851 54.000 0.120 0.000 0.857 40 D CB -0.735 40.061 40.800 -0.006 0.000 0.934 40 D HN 0.541 nan 8.370 nan 0.000 0.475 41 F N -0.460 119.565 119.950 0.125 0.000 2.661 41 F HA 0.214 4.741 4.527 0.000 0.000 0.298 41 F C 1.872 177.725 175.800 0.089 0.000 1.137 41 F CA -0.042 58.004 58.000 0.076 0.000 1.454 41 F CB 0.357 39.368 39.000 0.019 0.000 1.103 41 F HN 0.112 nan 8.300 nan 0.000 0.577 42 L N -0.905 120.493 121.223 0.292 0.000 2.667 42 L HA 0.114 4.454 4.340 0.000 0.000 0.232 42 L C -0.037 176.987 176.870 0.257 0.000 1.138 42 L CA -0.018 54.968 54.840 0.244 0.000 0.921 42 L CB -0.970 41.207 42.059 0.197 0.000 1.180 42 L HN 0.080 nan 8.230 nan 0.000 0.487 43 H N 1.520 120.662 119.070 0.120 0.000 2.964 43 H HA 0.067 4.623 4.556 0.000 0.000 0.328 43 H C -1.947 173.375 175.328 -0.011 0.000 1.030 43 H CA -1.023 54.956 56.048 -0.116 0.000 1.445 43 H CB 0.468 30.032 29.762 -0.329 0.000 1.449 43 H HN -0.022 nan 8.280 nan 0.000 0.581 44 P HA -0.009 nan 4.420 nan 0.000 0.268 44 P C 0.544 177.876 177.300 0.053 0.000 1.208 44 P CA -0.049 63.106 63.100 0.091 0.000 0.777 44 P CB 0.779 32.529 31.700 0.083 0.000 0.875 45 R N 1.678 122.198 120.500 0.033 0.000 2.117 45 R HA -0.208 4.132 4.340 0.000 0.000 0.243 45 R C 2.088 178.379 176.300 -0.014 0.000 1.143 45 R CA 1.744 57.849 56.100 0.008 0.000 0.968 45 R CB -0.241 30.063 30.300 0.007 0.000 0.863 45 R HN 0.467 nan 8.270 nan 0.000 0.444 46 R N 0.050 120.546 120.500 -0.007 0.000 2.091 46 R HA -0.107 4.233 4.340 0.000 0.000 0.238 46 R C 1.987 178.257 176.300 -0.050 0.000 1.136 46 R CA 1.745 57.833 56.100 -0.020 0.000 0.959 46 R CB -0.414 29.884 30.300 -0.005 0.000 0.856 46 R HN 0.422 nan 8.270 nan 0.000 0.437 47 N N 0.423 119.087 118.700 -0.060 0.000 2.084 47 N HA -0.146 4.594 4.740 0.000 0.000 0.190 47 N C 1.879 177.247 175.510 -0.237 0.000 1.030 47 N CA 1.189 54.146 53.050 -0.156 0.000 0.849 47 N CB -0.166 38.229 38.487 -0.153 0.000 1.012 47 N HN 0.117 nan 8.380 nan 0.000 0.423 48 I N 1.661 122.119 120.570 -0.186 0.000 2.151 48 I HA -0.274 3.896 4.170 0.000 0.000 0.243 48 I C 2.349 178.394 176.117 -0.120 0.000 1.080 48 I CA 1.199 62.401 61.300 -0.164 0.000 1.339 48 I CB -0.169 37.785 38.000 -0.076 0.000 1.039 48 I HN 0.154 nan 8.210 nan 0.000 0.409 49 E N 0.655 120.805 120.200 -0.083 0.000 2.047 49 E HA -0.249 4.101 4.350 0.000 0.000 0.191 49 E C 2.079 178.638 176.600 -0.070 0.000 0.987 49 E CA 1.102 57.465 56.400 -0.062 0.000 0.799 49 E CB -0.326 29.349 29.700 -0.042 0.000 0.752 49 E HN 0.418 nan 8.360 nan 0.000 0.449 50 K N 0.549 120.902 120.400 -0.078 0.000 2.044 50 K HA -0.153 4.167 4.320 0.000 0.000 0.210 50 K C 2.260 178.808 176.600 -0.086 0.000 1.049 50 K CA 1.810 58.053 56.287 -0.073 0.000 0.927 50 K CB -0.100 32.357 32.500 -0.072 0.000 0.713 50 K HN 0.041 nan 8.250 nan 0.000 0.443 51 M N -0.069 119.453 119.600 -0.130 0.000 2.159 51 M HA -0.113 4.367 4.480 0.000 0.000 0.263 51 M C 2.203 178.450 176.300 -0.088 0.000 1.063 51 M CA 1.622 56.843 55.300 -0.131 0.000 1.110 51 M CB -0.238 32.235 32.600 -0.211 0.000 1.374 51 M HN 0.220 nan 8.290 nan 0.000 0.411 52 A N 0.132 122.903 122.820 -0.081 0.000 2.239 52 A HA -0.032 4.288 4.320 0.000 0.000 0.209 52 A C 2.123 179.680 177.584 -0.044 0.000 1.171 52 A CA 1.436 53.439 52.037 -0.056 0.000 0.768 52 A CB -0.642 18.328 19.000 -0.050 0.000 0.790 52 A HN 0.575 nan 8.150 nan 0.000 0.478 53 S N -2.815 112.858 115.700 -0.045 0.000 2.540 53 S HA 0.423 4.893 4.470 0.000 0.000 0.218 53 S C 1.280 175.862 174.600 -0.030 0.000 0.977 53 S CA 0.961 59.140 58.200 -0.035 0.000 0.918 53 S CB 0.080 63.260 63.200 -0.032 0.000 0.806 53 S HN 1.742 nan 8.310 nan 0.000 0.496 54 G N 0.798 109.578 108.800 -0.033 0.000 2.176 54 G HA2 -0.190 3.770 3.960 0.000 0.000 0.232 54 G HA3 -0.190 3.770 3.960 0.000 0.000 0.232 54 G C -0.402 174.485 174.900 -0.021 0.000 0.986 54 G CA -0.103 44.983 45.100 -0.025 0.000 0.643 54 G HN 0.605 nan 8.290 nan 0.000 0.522 55 E N 1.970 122.153 120.200 -0.028 0.000 2.175 55 E HA 0.462 4.812 4.350 0.000 0.000 0.278 55 E C -2.240 174.343 176.600 -0.028 0.000 0.969 55 E CA -1.977 54.410 56.400 -0.021 0.000 0.796 55 E CB 1.766 31.455 29.700 -0.020 0.000 1.104 55 E HN 0.211 nan 8.360 nan 0.000 0.395 56 P HA 0.001 nan 4.420 nan 0.000 0.269 56 P C -0.357 176.938 177.300 -0.010 0.000 1.209 56 P CA 0.083 63.180 63.100 -0.006 0.000 0.776 56 P CB 0.838 32.553 31.700 0.024 0.000 0.876 57 L N 2.233 123.444 121.223 -0.021 0.000 2.468 57 L HA 0.245 4.586 4.340 0.000 0.000 0.254 57 L C 1.224 178.125 176.870 0.052 0.000 1.171 57 L CA -0.392 54.442 54.840 -0.010 0.000 0.809 57 L CB 0.119 42.147 42.059 -0.052 0.000 1.155 57 L HN 0.552 nan 8.230 nan 0.000 0.473 58 N N -2.154 116.588 118.700 0.070 0.000 2.701 58 N HA 0.223 4.963 4.740 0.000 0.000 0.290 58 N C -0.056 175.551 175.510 0.162 0.000 1.338 58 N CA -0.760 52.364 53.050 0.123 0.000 0.799 58 N CB 0.400 38.946 38.487 0.097 0.000 1.491 58 N HN 0.321 nan 8.380 nan 0.000 0.540 59 D N -0.355 120.192 120.400 0.245 0.000 2.133 59 D HA -0.165 4.475 4.640 0.000 0.000 0.192 59 D C 0.686 177.092 176.300 0.176 0.000 1.001 59 D CA 1.562 55.752 54.000 0.317 0.000 0.844 59 D CB -0.280 40.761 40.800 0.402 0.000 0.944 59 D HN 0.560 nan 8.370 nan 0.000 0.447 60 D N 0.489 120.969 120.400 0.134 0.000 2.117 60 D HA -0.113 4.528 4.640 0.000 0.000 0.197 60 D C 1.583 177.927 176.300 0.074 0.000 0.987 60 D CA 0.846 54.902 54.000 0.093 0.000 0.829 60 D CB -0.275 40.568 40.800 0.071 0.000 0.961 60 D HN 0.274 nan 8.370 nan 0.000 0.460 61 D N 0.435 120.875 120.400 0.067 0.000 2.117 61 D HA -0.078 4.562 4.640 0.000 0.000 0.198 61 D C 2.101 178.449 176.300 0.081 0.000 0.982 61 D CA 0.627 54.660 54.000 0.055 0.000 0.828 61 D CB -0.118 40.698 40.800 0.027 0.000 0.967 61 D HN 0.234 nan 8.370 nan 0.000 0.464 62 R N 0.839 121.380 120.500 0.069 0.000 2.148 62 R HA -0.029 4.311 4.340 0.000 0.000 0.223 62 R C 2.233 178.571 176.300 0.063 0.000 1.088 62 R CA 0.494 56.654 56.100 0.100 0.000 0.985 62 R CB -0.035 30.192 30.300 -0.122 0.000 0.880 62 R HN 0.134 nan 8.270 nan 0.000 0.451 63 K N 1.241 121.657 120.400 0.025 0.000 2.034 63 K HA -0.155 4.165 4.320 0.000 0.000 0.214 63 K C -0.871 175.749 176.600 0.033 0.000 1.051 63 K CA 1.702 58.004 56.287 0.025 0.000 0.931 63 K CB -0.652 31.888 32.500 0.066 0.000 0.715 63 K HN 0.065 nan 8.250 nan 0.000 0.446 64 P HA -0.140 nan 4.420 nan 0.000 0.218 64 P C 0.783 178.143 177.300 0.100 0.000 1.149 64 P CA 0.879 64.020 63.100 0.068 0.000 0.817 64 P CB -0.225 31.522 31.700 0.078 0.000 0.785 65 W N 1.039 122.285 121.300 -0.090 0.000 2.355 65 W HA -0.120 4.540 4.660 -0.000 0.000 0.309 65 W C 1.922 178.345 176.519 -0.159 0.000 1.206 65 W CA 1.281 58.533 57.345 -0.154 0.000 1.284 65 W CB -1.251 28.058 29.460 -0.251 0.000 1.145 65 W HN -0.232 nan 8.180 nan 0.000 0.502 66 L N 0.655 121.725 121.223 -0.255 0.000 2.083 66 L HA -0.257 4.083 4.340 0.000 0.000 0.209 66 L C 3.008 179.726 176.870 -0.253 0.000 1.083 66 L CA 2.144 56.726 54.840 -0.430 0.000 0.752 66 L CB -1.721 40.145 42.059 -0.323 0.000 0.899 66 L HN 0.259 nan 8.230 nan 0.000 0.433 67 Q N -0.041 119.681 119.800 -0.131 0.000 2.119 67 Q HA -0.100 4.240 4.340 0.000 0.000 0.201 67 Q C 2.399 178.346 176.000 -0.089 0.000 0.972 67 Q CA 1.657 57.408 55.803 -0.086 0.000 0.847 67 Q CB -0.984 27.730 28.738 -0.040 0.000 0.903 67 Q HN 0.603 nan 8.270 nan 0.000 0.433 68 A N 0.456 123.227 122.820 -0.082 0.000 1.902 68 A HA 0.018 4.338 4.320 0.000 0.000 0.217 68 A C 2.387 179.905 177.584 -0.110 0.000 1.181 68 A CA 1.458 53.458 52.037 -0.062 0.000 0.623 68 A CB -0.349 18.646 19.000 -0.008 0.000 0.818 68 A HN 0.586 nan 8.150 nan 0.000 0.443 69 L N -0.103 120.987 121.223 -0.221 0.000 2.093 69 L HA -0.180 4.161 4.340 0.000 0.000 0.208 69 L C 2.619 179.384 176.870 -0.175 0.000 1.085 69 L CA 1.317 56.002 54.840 -0.259 0.000 0.755 69 L CB -0.641 41.132 42.059 -0.478 0.000 0.904 69 L HN 0.560 nan 8.230 nan 0.000 0.435 70 N N 0.484 119.092 118.700 -0.154 0.000 2.084 70 N HA -0.221 4.519 4.740 0.000 0.000 0.190 70 N C 1.318 176.801 175.510 -0.045 0.000 1.030 70 N CA 1.891 54.882 53.050 -0.098 0.000 0.849 70 N CB -0.027 38.407 38.487 -0.088 0.000 1.012 70 N HN 0.297 nan 8.380 nan 0.000 0.423 71 D N 0.645 121.019 120.400 -0.044 0.000 2.178 71 D HA -0.052 4.588 4.640 0.000 0.000 0.202 71 D C 1.813 178.152 176.300 0.066 0.000 0.974 71 D CA 0.987 54.993 54.000 0.010 0.000 0.841 71 D CB -0.387 40.404 40.800 -0.016 0.000 0.953 71 D HN 0.408 nan 8.370 nan 0.000 0.478 72 A N 1.196 124.016 122.820 0.000 0.000 1.930 72 A HA -0.010 4.310 4.320 0.000 0.000 0.217 72 A C 2.337 179.915 177.584 -0.010 0.000 1.175 72 A CA 1.952 53.986 52.037 -0.005 0.000 0.627 72 A CB -0.596 18.378 19.000 -0.043 0.000 0.815 72 A HN 0.229 nan 8.150 nan 0.000 0.443 73 A N -1.045 121.756 122.820 -0.031 0.000 1.902 73 A HA -0.061 4.259 4.320 0.000 0.000 0.217 73 A C 2.049 179.620 177.584 -0.022 0.000 1.181 73 A CA 1.598 53.600 52.037 -0.058 0.000 0.623 73 A CB -0.734 18.205 19.000 -0.101 0.000 0.818 73 A HN 0.720 nan 8.150 nan 0.000 0.443 74 F N 1.045 120.936 119.950 -0.100 0.000 2.134 74 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 74 F C 2.480 178.245 175.800 -0.058 0.000 1.097 74 F CA 1.280 59.230 58.000 -0.084 0.000 1.264 74 F CB -0.409 38.546 39.000 -0.075 0.000 1.001 74 F HN 0.249 nan 8.300 nan 0.000 0.479 75 A N 0.684 123.521 122.820 0.029 0.000 1.877 75 A HA -0.215 4.105 4.320 0.000 0.000 0.216 75 A C 2.280 179.792 177.584 -0.119 0.000 1.186 75 A CA 2.076 54.081 52.037 -0.054 0.000 0.620 75 A CB -0.853 18.172 19.000 0.041 0.000 0.822 75 A HN 0.526 nan 8.150 nan 0.000 0.443 76 M N -0.409 119.140 119.600 -0.086 0.000 2.117 76 M HA -0.221 4.259 4.480 0.000 0.000 0.262 76 M C 2.258 178.500 176.300 -0.096 0.000 1.065 76 M CA 1.942 57.196 55.300 -0.076 0.000 1.114 76 M CB -0.415 32.152 32.600 -0.056 0.000 1.361 76 M HN 0.667 nan 8.290 nan 0.000 0.408 77 Q N -0.162 119.557 119.800 -0.135 0.000 2.488 77 Q HA 0.005 4.345 4.340 0.000 0.000 0.211 77 Q C 1.609 177.600 176.000 -0.015 0.000 0.967 77 Q CA 0.852 56.605 55.803 -0.084 0.000 0.926 77 Q CB -0.399 28.261 28.738 -0.129 0.000 0.992 77 Q HN 0.306 nan 8.270 nan 0.000 0.506 78 R N 0.523 120.928 120.500 -0.159 0.000 2.081 78 R HA -0.051 4.290 4.340 0.000 0.000 0.235 78 R C 1.339 177.667 176.300 0.047 0.000 1.131 78 R CA 1.955 57.971 56.100 -0.140 0.000 0.960 78 R CB -0.328 29.837 30.300 -0.224 0.000 0.856 78 R HN 0.640 nan 8.270 nan 0.000 0.436 79 T N -2.967 111.599 114.554 0.020 0.000 3.091 79 T HA 0.236 4.586 4.350 0.000 0.000 0.277 79 T C 0.183 174.826 174.700 -0.095 0.000 0.996 79 T CA -0.557 61.557 62.100 0.024 0.000 0.897 79 T CB 0.202 69.068 68.868 -0.004 0.000 1.109 79 T HN -0.077 nan 8.240 nan 0.000 0.534 80 N N 1.285 119.868 118.700 -0.194 0.000 2.314 80 N HA 0.356 5.096 4.740 0.000 0.000 0.294 80 N C 0.306 175.447 175.510 -0.615 0.000 1.029 80 N CA -0.572 52.297 53.050 -0.301 0.000 0.845 80 N CB 2.617 41.029 38.487 -0.125 0.000 1.321 80 N HN 0.091 nan 8.380 nan 0.000 0.481 81 K N 0.247 120.286 120.400 -0.602 0.000 2.057 81 K HA 0.014 4.334 4.320 0.000 0.000 0.207 81 K C 0.286 176.817 176.600 -0.115 0.000 1.049 81 K CA 1.036 57.045 56.287 -0.462 0.000 0.931 81 K CB 0.254 32.636 32.500 -0.196 0.000 0.714 81 K HN 0.272 nan 8.250 nan 0.000 0.440 82 V N 0.850 120.739 119.914 -0.042 0.000 2.638 82 V HA 0.237 4.357 4.120 0.000 0.000 0.306 82 V C -0.835 175.306 176.094 0.077 0.000 1.052 82 V CA -0.782 61.574 62.300 0.093 0.000 0.885 82 V CB 1.955 33.865 31.823 0.145 0.000 0.999 82 V HN -0.003 nan 8.190 nan 0.000 0.424 83 S N 5.138 120.901 115.700 0.105 0.000 2.521 83 S HA 0.763 5.233 4.470 0.000 0.000 0.295 83 S C -0.870 173.822 174.600 0.153 0.000 1.098 83 S CA -0.617 57.635 58.200 0.087 0.000 0.999 83 S CB 1.567 64.770 63.200 0.005 0.000 1.034 83 S HN 0.518 nan 8.310 nan 0.000 0.483 84 L N 3.468 124.801 121.223 0.183 0.000 2.346 84 L HA 0.651 4.992 4.340 0.000 0.000 0.276 84 L C -0.959 176.051 176.870 0.234 0.000 1.006 84 L CA -0.622 54.348 54.840 0.218 0.000 0.817 84 L CB 1.375 43.554 42.059 0.200 0.000 1.272 84 L HN 0.523 nan 8.230 nan 0.000 0.421 85 I N 2.791 123.445 120.570 0.140 0.000 2.533 85 I HA 0.342 4.512 4.170 0.000 0.000 0.290 85 I C -0.453 175.721 176.117 0.095 0.000 1.056 85 I CA -0.834 60.508 61.300 0.070 0.000 1.057 85 I CB 2.811 40.779 38.000 -0.054 0.000 1.240 85 I HN 0.188 nan 8.210 nan 0.000 0.423 86 V N 5.254 125.237 119.914 0.115 0.000 2.406 86 V HA 0.287 4.407 4.120 0.000 0.000 0.272 86 V C -0.369 175.760 176.094 0.058 0.000 1.043 86 V CA -0.159 62.212 62.300 0.118 0.000 0.915 86 V CB 1.211 33.128 31.823 0.156 0.000 0.988 86 V HN 0.860 nan 8.190 nan 0.000 0.466 87 C N 4.749 124.094 119.300 0.075 0.000 2.817 87 C HA 0.350 4.810 4.460 0.000 0.000 0.385 87 C C 1.654 176.730 174.990 0.144 0.000 1.050 87 C CA 0.015 59.066 59.018 0.056 0.000 1.245 87 C CB 0.969 28.599 27.740 -0.184 0.000 1.706 87 C HN 1.061 nan 8.230 nan 0.000 0.488 88 S N 4.285 120.132 115.700 0.245 0.000 2.389 88 S HA -0.151 4.319 4.470 0.000 0.000 0.231 88 S C 1.521 176.215 174.600 0.156 0.000 1.052 88 S CA 1.753 60.076 58.200 0.205 0.000 1.053 88 S CB -0.650 62.699 63.200 0.248 0.000 0.886 88 S HN 2.709 nan 8.310 nan 0.000 0.456 89 A N 0.687 123.614 122.820 0.177 0.000 2.596 89 A HA -0.166 4.154 4.320 0.000 0.000 0.300 89 A C 1.074 178.689 177.584 0.052 0.000 1.495 89 A CA 1.088 53.214 52.037 0.148 0.000 0.769 89 A CB -2.405 16.698 19.000 0.171 0.000 1.047 89 A HN 0.646 nan 8.150 nan 0.000 0.436 90 L N -1.390 119.908 121.223 0.126 0.000 2.093 90 L HA -0.083 4.257 4.340 0.000 0.000 0.208 90 L C 1.479 178.207 176.870 -0.236 0.000 1.085 90 L CA 1.550 56.357 54.840 -0.055 0.000 0.755 90 L CB -0.267 41.807 42.059 0.024 0.000 0.904 90 L HN 0.571 nan 8.230 nan 0.000 0.435 91 K N -0.220 119.903 120.400 -0.461 0.000 2.118 91 K HA 0.144 4.464 4.320 0.000 0.000 0.254 91 K C 0.604 176.925 176.600 -0.466 0.000 0.961 91 K CA -0.505 55.419 56.287 -0.605 0.000 0.876 91 K CB 2.047 33.919 32.500 -1.047 0.000 1.077 91 K HN -0.182 nan 8.250 nan 0.000 0.440 92 K N 1.481 121.701 120.400 -0.301 0.000 2.057 92 K HA -0.236 4.084 4.320 0.000 0.000 0.207 92 K C 1.980 178.499 176.600 -0.134 0.000 1.049 92 K CA 2.120 58.282 56.287 -0.208 0.000 0.931 92 K CB -0.138 32.288 32.500 -0.123 0.000 0.714 92 K HN 0.751 nan 8.250 nan 0.000 0.440 93 H N -1.870 117.107 119.070 -0.155 0.000 2.457 93 H HA -0.101 4.455 4.556 0.000 0.000 0.294 93 H C 1.395 176.787 175.328 0.106 0.000 1.064 93 H CA 1.370 57.397 56.048 -0.035 0.000 1.330 93 H CB -0.325 29.426 29.762 -0.019 0.000 1.395 93 H HN 0.177 nan 8.280 nan 0.000 0.541 94 Y N 1.638 121.649 120.300 -0.481 0.000 2.181 94 Y HA -0.042 4.509 4.550 0.000 0.000 0.288 94 Y C 2.580 178.393 175.900 -0.145 0.000 1.146 94 Y CA 1.041 58.956 58.100 -0.308 0.000 1.164 94 Y CB -0.594 37.704 38.460 -0.270 0.000 0.982 94 Y HN 0.247 nan 8.280 nan 0.000 0.515 95 R N 0.000 120.496 120.500 -0.006 0.000 2.081 95 R HA -0.152 4.188 4.340 0.000 0.000 0.235 95 R C 1.692 178.054 176.300 0.104 0.000 1.131 95 R CA 1.510 57.594 56.100 -0.027 0.000 0.960 95 R CB -0.356 29.633 30.300 -0.518 0.000 0.856 95 R HN 0.293 nan 8.270 nan 0.000 0.436 96 D N 0.890 121.318 120.400 0.046 0.000 2.144 96 D HA -0.119 4.522 4.640 0.000 0.000 0.199 96 D C 2.001 178.347 176.300 0.077 0.000 0.984 96 D CA 0.989 55.032 54.000 0.072 0.000 0.834 96 D CB -0.128 40.710 40.800 0.064 0.000 0.955 96 D HN 0.182 nan 8.370 nan 0.000 0.465 97 L N 0.181 121.451 121.223 0.078 0.000 2.083 97 L HA -0.143 4.197 4.340 0.000 0.000 0.209 97 L C 2.490 179.367 176.870 0.012 0.000 1.083 97 L CA 0.695 55.562 54.840 0.045 0.000 0.752 97 L CB -0.386 41.696 42.059 0.038 0.000 0.899 97 L HN 0.038 nan 8.230 nan 0.000 0.433 98 L N -0.791 120.452 121.223 0.034 0.000 2.141 98 L HA -0.135 4.205 4.340 0.000 0.000 0.209 98 L C 2.726 179.595 176.870 -0.001 0.000 1.094 98 L CA 1.007 55.846 54.840 -0.003 0.000 0.763 98 L CB -0.445 41.634 42.059 0.033 0.000 0.908 98 L HN 0.182 nan 8.230 nan 0.000 0.437 99 R N 0.207 120.746 120.500 0.066 0.000 2.148 99 R HA -0.028 4.312 4.340 0.000 0.000 0.223 99 R C 0.310 176.616 176.300 0.010 0.000 1.088 99 R CA 0.191 56.317 56.100 0.044 0.000 0.985 99 R CB -0.124 30.237 30.300 0.101 0.000 0.880 99 R HN 0.409 nan 8.270 nan 0.000 0.451 100 E N 0.651 120.857 120.200 0.010 0.000 2.729 100 E HA -0.076 4.274 4.350 0.000 0.000 0.246 100 E C 0.730 177.316 176.600 -0.022 0.000 0.984 100 E CA 0.642 57.040 56.400 -0.004 0.000 0.951 100 E CB 0.185 29.880 29.700 -0.008 0.000 0.914 100 E HN 0.501 nan 8.360 nan 0.000 0.509 101 G N 4.207 112.998 108.800 -0.016 0.000 2.189 101 G HA2 -0.289 3.671 3.960 0.000 0.000 0.267 101 G HA3 -0.289 3.671 3.960 0.000 0.000 0.267 101 G C 0.103 175.003 174.900 -0.000 0.000 0.975 101 G CA -0.010 45.079 45.100 -0.018 0.000 0.644 101 G HN 0.567 nan 8.290 nan 0.000 0.537 102 N N 0.649 119.335 118.700 -0.022 0.000 2.918 102 N HA 0.316 5.057 4.740 0.000 0.000 0.270 102 N C -1.680 173.772 175.510 -0.096 0.000 1.536 102 N CA -0.962 52.050 53.050 -0.063 0.000 0.877 102 N CB 1.744 40.180 38.487 -0.084 0.000 1.190 102 N HN 0.213 nan 8.380 nan 0.000 0.492 103 P HA -0.053 nan 4.420 nan 0.000 0.229 103 P C 0.334 177.583 177.300 -0.085 0.000 1.160 103 P CA 0.888 63.968 63.100 -0.033 0.000 0.777 103 P CB 0.271 32.006 31.700 0.058 0.000 0.814 104 N N -0.014 118.558 118.700 -0.212 0.000 2.322 104 N HA 0.065 4.805 4.740 0.000 0.000 0.216 104 N C 0.023 175.077 175.510 -0.761 0.000 1.144 104 N CA -0.303 52.552 53.050 -0.326 0.000 0.830 104 N CB -0.726 37.601 38.487 -0.265 0.000 1.034 104 N HN 0.228 nan 8.380 nan 0.000 0.484 105 L N 0.550 121.459 121.223 -0.523 0.000 2.317 105 L HA 0.592 4.932 4.340 0.000 0.000 0.281 105 L C -0.301 176.304 176.870 -0.442 0.000 1.024 105 L CA -0.345 54.141 54.840 -0.589 0.000 0.810 105 L CB 1.405 43.229 42.059 -0.391 0.000 1.240 105 L HN 0.271 nan 8.230 nan 0.000 0.427 106 S N 2.475 117.905 115.700 -0.450 0.000 2.732 106 S HA 0.708 5.178 4.470 0.000 0.000 0.293 106 S C -1.014 173.411 174.600 -0.293 0.000 1.159 106 S CA -0.745 57.381 58.200 -0.124 0.000 0.847 106 S CB 1.462 64.790 63.200 0.213 0.000 1.169 106 S HN 0.369 nan 8.310 nan 0.000 0.501 107 F N -0.106 119.926 119.950 0.136 0.000 2.561 107 F HA 0.669 5.197 4.527 0.000 0.000 0.321 107 F C -0.293 175.620 175.800 0.190 0.000 1.065 107 F CA -1.007 57.076 58.000 0.138 0.000 0.934 107 F CB 1.738 40.782 39.000 0.075 0.000 1.215 107 F HN 0.449 nan 8.300 nan 0.000 0.471 108 I N 2.969 123.750 120.570 0.352 0.000 2.411 108 I HA 0.149 4.319 4.170 0.000 0.000 0.284 108 I C -1.401 174.893 176.117 0.295 0.000 1.012 108 I CA -0.916 60.541 61.300 0.263 0.000 1.119 108 I CB 1.242 39.335 38.000 0.156 0.000 1.261 108 I HN 0.450 nan 8.210 nan 0.000 0.448 109 Y N 7.850 128.222 120.300 0.119 0.000 2.452 109 Y HA 0.352 4.902 4.550 0.000 0.000 0.348 109 Y C -0.654 175.275 175.900 0.048 0.000 0.985 109 Y CA -1.197 56.950 58.100 0.077 0.000 1.214 109 Y CB 0.771 39.264 38.460 0.054 0.000 1.136 109 Y HN 0.373 nan 8.280 nan 0.000 0.523 110 L N 7.440 128.747 121.223 0.140 0.000 2.401 110 L HA 0.218 4.558 4.340 0.000 0.000 0.283 110 L C 0.111 176.847 176.870 -0.224 0.000 1.151 110 L CA 0.055 54.870 54.840 -0.042 0.000 0.942 110 L CB -0.182 41.898 42.059 0.034 0.000 1.283 110 L HN 0.518 nan 8.230 nan 0.000 0.442 111 K N 2.026 122.122 120.400 -0.507 0.000 2.211 111 K HA 0.746 5.066 4.320 0.000 0.000 0.275 111 K C -0.175 176.292 176.600 -0.223 0.000 1.024 111 K CA -0.413 55.479 56.287 -0.658 0.000 0.887 111 K CB 1.113 32.986 32.500 -1.045 0.000 1.084 111 K HN 0.623 nan 8.250 nan 0.000 0.463 112 G N 2.808 111.576 108.800 -0.054 0.000 2.703 112 G HA2 0.227 4.187 3.960 0.000 0.000 0.294 112 G HA3 0.227 4.187 3.960 0.000 0.000 0.294 112 G C -1.582 173.466 174.900 0.246 0.000 1.451 112 G CA -0.887 44.248 45.100 0.059 0.000 0.869 112 G HN 0.757 nan 8.290 nan 0.000 0.516 113 D N -0.376 120.143 120.400 0.199 0.000 2.411 113 D HA 0.323 4.963 4.640 0.000 0.000 0.251 113 D C 1.300 177.694 176.300 0.156 0.000 1.201 113 D CA -0.891 53.239 54.000 0.216 0.000 0.996 113 D CB 0.773 41.621 40.800 0.082 0.000 1.101 113 D HN 0.172 nan 8.370 nan 0.000 0.504 114 F N 0.233 119.963 119.950 -0.367 0.000 2.063 114 F HA -0.271 4.256 4.527 0.000 0.000 0.298 114 F C 1.711 177.445 175.800 -0.109 0.000 1.109 114 F CA 2.149 59.926 58.000 -0.370 0.000 1.212 114 F CB -0.119 38.573 39.000 -0.513 0.000 0.973 114 F HN 0.241 nan 8.300 nan 0.000 0.480 115 D N -0.258 120.226 120.400 0.140 0.000 2.123 115 D HA -0.172 4.468 4.640 0.000 0.000 0.196 115 D C 2.487 178.763 176.300 -0.040 0.000 0.992 115 D CA 1.588 55.619 54.000 0.051 0.000 0.833 115 D CB -0.715 40.107 40.800 0.036 0.000 0.954 115 D HN 0.212 nan 8.370 nan 0.000 0.455 116 V N 0.913 120.819 119.914 -0.012 0.000 2.343 116 V HA -0.211 3.909 4.120 0.000 0.000 0.247 116 V C 2.421 178.482 176.094 -0.055 0.000 1.051 116 V CA 1.173 63.458 62.300 -0.025 0.000 1.036 116 V CB -0.306 31.520 31.823 0.005 0.000 0.654 116 V HN 0.208 nan 8.190 nan 0.000 0.451 117 I N -0.311 120.231 120.570 -0.046 0.000 2.353 117 I HA -0.193 3.977 4.170 0.000 0.000 0.248 117 I C 2.550 178.550 176.117 -0.194 0.000 1.119 117 I CA 1.517 62.777 61.300 -0.067 0.000 1.417 117 I CB -0.306 37.713 38.000 0.030 0.000 1.078 117 I HN 0.391 nan 8.210 nan 0.000 0.421 118 E N 1.143 121.126 120.200 -0.362 0.000 2.051 118 E HA -0.250 4.100 4.350 0.000 0.000 0.192 118 E C 2.278 178.596 176.600 -0.471 0.000 0.991 118 E CA 1.929 57.904 56.400 -0.707 0.000 0.799 118 E CB 0.051 29.251 29.700 -0.835 0.000 0.748 118 E HN 0.504 nan 8.360 nan 0.000 0.449 119 S N 0.296 115.831 115.700 -0.275 0.000 2.406 119 S HA -0.161 4.309 4.470 0.000 0.000 0.228 119 S C 2.079 176.595 174.600 -0.140 0.000 1.020 119 S CA 0.916 59.006 58.200 -0.183 0.000 0.965 119 S CB -0.283 62.846 63.200 -0.119 0.000 0.798 119 S HN 0.248 nan 8.310 nan 0.000 0.488 120 R N 0.976 121.399 120.500 -0.128 0.000 2.081 120 R HA 0.050 4.390 4.340 0.000 0.000 0.235 120 R C 2.271 178.500 176.300 -0.119 0.000 1.131 120 R CA 1.517 57.557 56.100 -0.099 0.000 0.960 120 R CB -0.488 29.765 30.300 -0.077 0.000 0.856 120 R HN 0.473 nan 8.270 nan 0.000 0.436 121 L N 0.512 121.646 121.223 -0.149 0.000 2.093 121 L HA -0.126 4.214 4.340 0.000 0.000 0.208 121 L C 2.356 179.151 176.870 -0.125 0.000 1.085 121 L CA 1.401 56.123 54.840 -0.197 0.000 0.755 121 L CB -0.226 41.780 42.059 -0.088 0.000 0.904 121 L HN 0.169 nan 8.230 nan 0.000 0.435 122 K N -0.095 120.256 120.400 -0.081 0.000 2.288 122 K HA -0.017 4.303 4.320 0.000 0.000 0.201 122 K C 2.127 178.723 176.600 -0.007 0.000 1.048 122 K CA 0.871 57.152 56.287 -0.010 0.000 0.956 122 K CB -0.079 32.371 32.500 -0.083 0.000 0.746 122 K HN 0.242 nan 8.250 nan 0.000 0.461 123 A N 1.754 124.549 122.820 -0.041 0.000 2.019 123 A HA -0.150 4.170 4.320 0.000 0.000 0.219 123 A C 1.288 178.868 177.584 -0.006 0.000 1.164 123 A CA 0.662 52.682 52.037 -0.028 0.000 0.644 123 A CB -0.306 18.669 19.000 -0.042 0.000 0.805 123 A HN 0.174 nan 8.150 nan 0.000 0.449 124 R N 0.930 121.428 120.500 -0.004 0.000 2.242 124 R HA 0.174 4.515 4.340 0.000 0.000 0.334 124 R C -0.232 176.115 176.300 0.078 0.000 1.071 124 R CA -0.334 55.780 56.100 0.024 0.000 0.922 124 R CB 0.155 30.454 30.300 -0.002 0.000 1.023 124 R HN 0.289 nan 8.270 nan 0.000 0.458 125 K N 2.841 123.278 120.400 0.061 0.000 2.491 125 K HA -0.083 4.237 4.320 0.000 0.000 0.279 125 K C 0.654 177.312 176.600 0.096 0.000 1.026 125 K CA 1.502 57.829 56.287 0.067 0.000 1.070 125 K CB 0.211 32.739 32.500 0.046 0.000 0.887 125 K HN 0.916 nan 8.250 nan 0.000 0.481 126 G N 2.664 111.527 108.800 0.104 0.000 2.179 126 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 126 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 126 G C -0.191 174.801 174.900 0.153 0.000 0.977 126 G CA 0.593 45.760 45.100 0.111 0.000 0.641 126 G HN 0.882 nan 8.290 nan 0.000 0.533 127 H N -0.368 118.760 119.070 0.098 0.000 2.819 127 H HA 0.509 5.065 4.556 0.000 0.000 0.303 127 H C 0.036 175.473 175.328 0.181 0.000 1.058 127 H CA -0.665 55.460 56.048 0.129 0.000 1.471 127 H CB 0.056 29.877 29.762 0.099 0.000 1.480 127 H HN 0.201 nan 8.280 nan 0.000 0.517 128 F N 7.123 126.799 119.950 -0.457 0.000 2.444 128 F HA 0.161 4.688 4.527 0.000 0.000 0.360 128 F C -0.907 174.726 175.800 -0.277 0.000 1.106 128 F CA -0.781 57.067 58.000 -0.254 0.000 1.170 128 F CB 0.046 38.934 39.000 -0.186 0.000 1.113 128 F HN 0.552 nan 8.300 nan 0.000 0.521 129 F N 7.479 127.058 119.950 -0.618 0.000 2.471 129 F HA 0.287 4.814 4.527 0.000 0.000 0.365 129 F C -0.221 175.312 175.800 -0.444 0.000 1.095 129 F CA -0.768 57.035 58.000 -0.327 0.000 1.174 129 F CB 0.280 39.177 39.000 -0.172 0.000 1.105 129 F HN 0.363 nan 8.300 nan 0.000 0.535 130 K N 6.235 126.171 120.400 -0.772 0.000 2.206 130 K HA 0.099 4.419 4.320 0.000 0.000 0.268 130 K C 1.252 177.315 176.600 -0.896 0.000 1.111 130 K CA -0.063 55.878 56.287 -0.578 0.000 0.955 130 K CB 0.465 32.860 32.500 -0.176 0.000 1.406 130 K HN 0.754 nan 8.250 nan 0.000 0.427 131 T N 1.516 115.571 114.554 -0.832 0.000 2.570 131 T HA -0.254 4.097 4.350 0.000 0.000 0.266 131 T C 1.792 176.449 174.700 -0.071 0.000 1.071 131 T CA 1.620 63.471 62.100 -0.414 0.000 1.172 131 T CB -0.072 68.765 68.868 -0.052 0.000 0.864 131 T HN 0.466 nan 8.240 nan 0.000 0.421 132 Q N 0.508 120.283 119.800 -0.042 0.000 2.224 132 Q HA 0.070 4.410 4.340 0.000 0.000 0.203 132 Q C 2.105 178.133 176.000 0.048 0.000 0.970 132 Q CA 1.289 57.113 55.803 0.035 0.000 0.865 132 Q CB -0.506 28.246 28.738 0.024 0.000 0.922 132 Q HN 0.640 nan 8.270 nan 0.000 0.445 133 M N -1.002 118.591 119.600 -0.011 0.000 2.086 133 M HA -0.170 4.310 4.480 0.000 0.000 0.261 133 M C 1.577 177.925 176.300 0.079 0.000 1.067 133 M CA 1.448 56.757 55.300 0.015 0.000 1.116 133 M CB -0.136 32.450 32.600 -0.024 0.000 1.348 133 M HN 0.403 nan 8.290 nan 0.000 0.407 134 L N 0.195 121.465 121.223 0.079 0.000 2.093 134 L HA -0.101 4.239 4.340 0.000 0.000 0.208 134 L C 2.134 179.295 176.870 0.485 0.000 1.085 134 L CA 1.371 56.347 54.840 0.226 0.000 0.755 134 L CB -0.650 41.461 42.059 0.087 0.000 0.904 134 L HN 0.195 nan 8.230 nan 0.000 0.435 135 V N -0.871 119.330 119.914 0.478 0.000 2.287 135 V HA -0.329 3.791 4.120 0.000 0.000 0.248 135 V C 2.447 178.718 176.094 0.295 0.000 1.053 135 V CA 2.323 64.863 62.300 0.401 0.000 1.027 135 V CB -1.221 30.723 31.823 0.202 0.000 0.646 135 V HN 0.510 nan 8.190 nan 0.000 0.447 136 T N -0.904 113.771 114.554 0.202 0.000 2.788 136 T HA -0.210 4.140 4.350 0.000 0.000 0.268 136 T C 1.997 176.791 174.700 0.157 0.000 1.044 136 T CA 1.262 63.451 62.100 0.147 0.000 1.139 136 T CB -0.255 68.672 68.868 0.098 0.000 0.867 136 T HN 0.414 nan 8.240 nan 0.000 0.454 137 Q N 0.135 120.036 119.800 0.170 0.000 2.061 137 Q HA -0.049 4.291 4.340 0.000 0.000 0.204 137 Q C 2.118 178.171 176.000 0.089 0.000 0.984 137 Q CA 1.472 57.339 55.803 0.106 0.000 0.846 137 Q CB -0.553 28.226 28.738 0.068 0.000 0.902 137 Q HN 0.541 nan 8.270 nan 0.000 0.421 138 F N 1.292 121.329 119.950 0.145 0.000 2.293 138 F HA -0.130 4.397 4.527 0.000 0.000 0.300 138 F C 2.281 178.141 175.800 0.100 0.000 1.086 138 F CA 0.982 59.070 58.000 0.145 0.000 1.375 138 F CB 0.012 39.143 39.000 0.218 0.000 1.045 138 F HN 0.166 nan 8.300 nan 0.000 0.516 139 E N -0.702 119.650 120.200 0.253 0.000 2.106 139 E HA -0.156 4.194 4.350 0.000 0.000 0.192 139 E C 2.077 178.733 176.600 0.093 0.000 0.984 139 E CA 1.698 58.189 56.400 0.151 0.000 0.806 139 E CB -0.190 29.582 29.700 0.121 0.000 0.750 139 E HN 0.280 nan 8.360 nan 0.000 0.458 140 T N 1.212 115.813 114.554 0.079 0.000 2.942 140 T HA -0.049 4.301 4.350 0.000 0.000 0.265 140 T C 0.635 175.324 174.700 -0.018 0.000 1.062 140 T CA -0.006 62.116 62.100 0.037 0.000 1.139 140 T CB -0.111 68.795 68.868 0.064 0.000 0.883 140 T HN -0.007 nan 8.240 nan 0.000 0.468 141 L N 2.941 124.148 121.223 -0.028 0.000 2.559 141 L HA 0.075 4.415 4.340 0.000 0.000 0.274 141 L C -0.270 176.549 176.870 -0.083 0.000 1.205 141 L CA 0.525 55.308 54.840 -0.094 0.000 0.907 141 L CB 0.001 41.974 42.059 -0.142 0.000 1.153 141 L HN 0.160 nan 8.230 nan 0.000 0.490 142 Q N 5.112 124.823 119.800 -0.149 0.000 2.401 142 Q HA 0.310 4.651 4.340 0.000 0.000 0.260 142 Q C -0.888 174.996 176.000 -0.193 0.000 1.034 142 Q CA -0.365 55.357 55.803 -0.135 0.000 0.737 142 Q CB 1.116 29.767 28.738 -0.146 0.000 1.227 142 Q HN 0.618 nan 8.270 nan 0.000 0.488 143 E N 3.451 123.566 120.200 -0.143 0.000 2.415 143 E HA 0.069 4.419 4.350 0.000 0.000 0.263 143 E C -2.169 174.343 176.600 -0.147 0.000 0.995 143 E CA -1.583 54.708 56.400 -0.182 0.000 0.915 143 E CB 0.010 29.723 29.700 0.022 0.000 0.951 143 E HN 0.258 nan 8.360 nan 0.000 0.449 144 P HA -0.019 nan 4.420 nan 0.000 0.263 144 P C -0.033 177.243 177.300 -0.040 0.000 1.195 144 P CA 0.203 63.222 63.100 -0.135 0.000 0.762 144 P CB 0.671 32.280 31.700 -0.151 0.000 0.799 145 G N 1.846 110.625 108.800 -0.035 0.000 2.537 145 G HA2 0.393 4.353 3.960 0.000 0.000 0.297 145 G HA3 0.393 4.353 3.960 0.000 0.000 0.297 145 G C 1.076 175.980 174.900 0.007 0.000 1.310 145 G CA -0.141 44.957 45.100 -0.004 0.000 1.027 145 G HN 0.443 nan 8.290 nan 0.000 0.505 146 A N -0.213 122.616 122.820 0.015 0.000 2.024 146 A HA -0.099 4.221 4.320 0.000 0.000 0.220 146 A C 1.939 179.534 177.584 0.018 0.000 1.164 146 A CA 2.232 54.282 52.037 0.021 0.000 0.643 146 A CB -0.474 18.538 19.000 0.021 0.000 0.806 146 A HN 0.693 nan 8.150 nan 0.000 0.451 147 D N 0.350 120.755 120.400 0.009 0.000 2.312 147 D HA -0.110 4.530 4.640 0.000 0.000 0.211 147 D C 0.210 176.517 176.300 0.011 0.000 0.964 147 D CA 0.563 54.568 54.000 0.008 0.000 0.877 147 D CB -0.455 40.346 40.800 0.001 0.000 0.924 147 D HN 0.578 nan 8.370 nan 0.000 0.515 148 E N 0.775 120.978 120.200 0.005 0.000 1.963 148 E HA 0.139 4.489 4.350 0.000 0.000 0.274 148 E C 0.650 177.278 176.600 0.046 0.000 1.061 148 E CA -0.163 56.244 56.400 0.012 0.000 0.847 148 E CB 0.913 30.591 29.700 -0.037 0.000 1.083 148 E HN 0.243 nan 8.360 nan 0.000 0.402 149 T N -1.163 113.427 114.554 0.061 0.000 3.113 149 T HA -0.092 4.258 4.350 0.000 0.000 0.256 149 T C 0.676 175.438 174.700 0.105 0.000 1.131 149 T CA 0.108 62.252 62.100 0.073 0.000 1.074 149 T CB -0.072 68.833 68.868 0.062 0.000 0.944 149 T HN 0.280 nan 8.240 nan 0.000 0.516 150 D N 1.113 121.596 120.400 0.139 0.000 2.895 150 D HA 0.304 4.944 4.640 0.000 0.000 0.258 150 D C -0.520 175.939 176.300 0.265 0.000 1.311 150 D CA -0.625 53.491 54.000 0.193 0.000 0.843 150 D CB -0.025 40.896 40.800 0.201 0.000 1.055 150 D HN 0.259 nan 8.370 nan 0.000 0.486 151 V N 0.917 120.957 119.914 0.210 0.000 2.483 151 V HA 0.372 4.492 4.120 0.000 0.000 0.297 151 V C -0.144 176.065 176.094 0.193 0.000 1.027 151 V CA -0.768 61.671 62.300 0.233 0.000 0.855 151 V CB 1.863 33.776 31.823 0.151 0.000 0.995 151 V HN 0.190 nan 8.190 nan 0.000 0.424 152 L N 4.932 126.282 121.223 0.212 0.000 2.334 152 L HA 0.760 5.100 4.340 0.000 0.000 0.272 152 L C -0.556 176.405 176.870 0.151 0.000 1.020 152 L CA -0.887 54.044 54.840 0.151 0.000 0.812 152 L CB 2.080 44.215 42.059 0.127 0.000 1.264 152 L HN 0.327 nan 8.230 nan 0.000 0.439 153 V N 2.433 122.401 119.914 0.092 0.000 2.555 153 V HA 0.563 4.683 4.120 0.000 0.000 0.302 153 V C -0.331 175.751 176.094 -0.020 0.000 1.038 153 V CA -0.655 61.670 62.300 0.041 0.000 0.887 153 V CB 2.331 34.167 31.823 0.022 0.000 0.991 153 V HN 0.425 nan 8.190 nan 0.000 0.434 154 V N 2.487 122.359 119.914 -0.070 0.000 2.656 154 V HA 0.422 4.542 4.120 0.000 0.000 0.307 154 V C -0.708 175.318 176.094 -0.114 0.000 1.051 154 V CA -0.633 61.624 62.300 -0.071 0.000 0.893 154 V CB 2.183 33.977 31.823 -0.049 0.000 0.999 154 V HN 0.918 nan 8.190 nan 0.000 0.426 155 D N 4.254 124.603 120.400 -0.085 0.000 2.365 155 D HA 0.212 4.852 4.640 0.000 0.000 0.237 155 D C 0.873 177.133 176.300 -0.068 0.000 1.190 155 D CA -0.362 53.588 54.000 -0.084 0.000 0.867 155 D CB 1.144 41.910 40.800 -0.057 0.000 1.050 155 D HN 0.627 nan 8.370 nan 0.000 0.491 156 I N 0.332 120.859 120.570 -0.073 0.000 3.684 156 I HA 0.214 4.384 4.170 0.000 0.000 0.308 156 I C 0.270 176.363 176.117 -0.039 0.000 1.263 156 I CA -0.173 61.096 61.300 -0.052 0.000 1.174 156 I CB -0.050 37.921 38.000 -0.048 0.000 1.021 156 I HN -0.011 nan 8.210 nan 0.000 0.451 157 D N 3.028 123.406 120.400 -0.037 0.000 2.943 157 D HA 0.200 4.840 4.640 0.000 0.000 0.249 157 D C -0.160 176.123 176.300 -0.029 0.000 1.231 157 D CA -0.004 53.978 54.000 -0.029 0.000 0.979 157 D CB 0.177 40.963 40.800 -0.024 0.000 1.053 157 D HN 0.765 nan 8.370 nan 0.000 0.504 158 Q N -0.839 118.942 119.800 -0.031 0.000 2.687 158 Q HA 0.555 4.895 4.340 0.000 0.000 0.295 158 Q C -2.930 173.051 176.000 -0.030 0.000 0.920 158 Q CA -1.762 54.024 55.803 -0.029 0.000 0.766 158 Q CB 0.498 29.219 28.738 -0.029 0.000 1.467 158 Q HN -0.157 nan 8.270 nan 0.000 0.415 159 P HA 0.031 nan 4.420 nan 0.000 0.269 159 P C 0.462 177.744 177.300 -0.030 0.000 1.215 159 P CA -0.491 62.592 63.100 -0.028 0.000 0.780 159 P CB 0.474 32.160 31.700 -0.024 0.000 0.898 160 L N 2.551 123.756 121.223 -0.031 0.000 2.021 160 L HA -0.262 4.078 4.340 0.000 0.000 0.215 160 L C 1.957 178.806 176.870 -0.035 0.000 1.074 160 L CA 2.005 56.824 54.840 -0.034 0.000 0.760 160 L CB -1.076 40.962 42.059 -0.034 0.000 0.889 160 L HN 0.385 nan 8.230 nan 0.000 0.433 161 E N -0.302 119.880 120.200 -0.030 0.000 2.097 161 E HA -0.207 4.144 4.350 0.000 0.000 0.196 161 E C 2.213 178.794 176.600 -0.031 0.000 1.000 161 E CA 1.485 57.867 56.400 -0.029 0.000 0.804 161 E CB -1.419 28.267 29.700 -0.023 0.000 0.740 161 E HN 0.601 nan 8.360 nan 0.000 0.454 162 G N 1.357 110.139 108.800 -0.030 0.000 2.408 162 G HA2 -0.133 3.827 3.960 0.000 0.000 0.217 162 G HA3 -0.133 3.827 3.960 0.000 0.000 0.217 162 G C 1.870 176.748 174.900 -0.037 0.000 1.150 162 G CA 0.982 46.063 45.100 -0.031 0.000 0.776 162 G HN 0.226 nan 8.290 nan 0.000 0.542 163 V N 0.699 120.590 119.914 -0.039 0.000 2.295 163 V HA -0.172 3.948 4.120 0.000 0.000 0.246 163 V C 3.007 179.071 176.094 -0.050 0.000 1.049 163 V CA 1.455 63.729 62.300 -0.044 0.000 1.024 163 V CB -0.507 31.290 31.823 -0.043 0.000 0.648 163 V HN 0.236 nan 8.190 nan 0.000 0.447 164 V N 0.425 120.308 119.914 -0.051 0.000 2.287 164 V HA -0.286 3.834 4.120 0.000 0.000 0.248 164 V C 2.736 178.795 176.094 -0.058 0.000 1.053 164 V CA 2.151 64.416 62.300 -0.060 0.000 1.027 164 V CB -1.195 30.595 31.823 -0.056 0.000 0.646 164 V HN 0.563 nan 8.190 nan 0.000 0.447 165 A N -0.275 122.517 122.820 -0.048 0.000 1.877 165 A HA -0.213 4.107 4.320 0.000 0.000 0.216 165 A C 2.471 180.025 177.584 -0.050 0.000 1.186 165 A CA 2.311 54.322 52.037 -0.045 0.000 0.620 165 A CB -0.773 18.206 19.000 -0.035 0.000 0.822 165 A HN 0.522 nan 8.150 nan 0.000 0.443 166 S N -0.481 115.191 115.700 -0.047 0.000 2.399 166 S HA -0.119 4.352 4.470 0.000 0.000 0.231 166 S C 1.977 176.541 174.600 -0.060 0.000 1.022 166 S CA 1.693 59.864 58.200 -0.048 0.000 0.983 166 S CB -0.491 62.683 63.200 -0.043 0.000 0.803 166 S HN 0.700 nan 8.310 nan 0.000 0.480 167 T N 2.531 117.043 114.554 -0.070 0.000 2.737 167 T HA 0.102 4.452 4.350 0.000 0.000 0.265 167 T C 1.752 176.376 174.700 -0.127 0.000 1.038 167 T CA 0.865 62.910 62.100 -0.092 0.000 1.144 167 T CB -0.350 68.465 68.868 -0.088 0.000 0.866 167 T HN 0.292 nan 8.240 nan 0.000 0.434 168 I N 0.928 121.433 120.570 -0.109 0.000 2.208 168 I HA -0.197 3.973 4.170 0.000 0.000 0.245 168 I C 2.738 178.791 176.117 -0.107 0.000 1.097 168 I CA 1.441 62.672 61.300 -0.115 0.000 1.363 168 I CB -0.312 37.639 38.000 -0.081 0.000 1.051 168 I HN 0.338 nan 8.210 nan 0.000 0.413 169 E N 0.355 120.507 120.200 -0.080 0.000 2.110 169 E HA -0.206 4.144 4.350 0.000 0.000 0.193 169 E C 2.332 178.890 176.600 -0.071 0.000 0.988 169 E CA 1.118 57.480 56.400 -0.064 0.000 0.804 169 E CB 0.158 29.830 29.700 -0.046 0.000 0.745 169 E HN 0.248 nan 8.360 nan 0.000 0.458 170 V N 0.810 120.673 119.914 -0.084 0.000 2.515 170 V HA -0.207 3.913 4.120 0.000 0.000 0.250 170 V C 2.076 178.092 176.094 -0.131 0.000 1.058 170 V CA 1.246 63.499 62.300 -0.078 0.000 1.064 170 V CB -0.169 31.619 31.823 -0.059 0.000 0.675 170 V HN 0.315 nan 8.190 nan 0.000 0.461 171 I N -0.822 119.606 120.570 -0.236 0.000 2.439 171 I HA -0.180 3.990 4.170 0.000 0.000 0.251 171 I C 2.379 178.393 176.117 -0.172 0.000 1.139 171 I CA 1.363 62.434 61.300 -0.382 0.000 1.438 171 I CB -0.185 37.502 38.000 -0.522 0.000 1.085 171 I HN 0.222 nan 8.210 nan 0.000 0.427 172 K N 0.821 121.154 120.400 -0.112 0.000 2.186 172 K HA -0.060 4.260 4.320 0.000 0.000 0.202 172 K C 1.148 177.726 176.600 -0.036 0.000 1.052 172 K CA 0.201 56.452 56.287 -0.059 0.000 0.965 172 K CB 0.048 32.519 32.500 -0.049 0.000 0.746 172 K HN 0.225 nan 8.250 nan 0.000 0.457 173 K N 0.000 120.378 120.400 -0.037 0.000 2.780 173 K HA 0.000 4.320 4.320 0.000 0.000 0.191 173 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 173 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543