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 3fq3_1_E DATA FIRST_RESID 1 DATA SEQUENCE MNIDAISIGS NPPEDVNVII EVPVGGQPIK YEMDKKAGAL IVDRFLYTPM DATA SEQUENCE TYPGNYGFVP HTLSEDGDPI DVLVCNTRPL IPGCVINVRP IGVLVMEDNS DATA SEQUENCE GKDEKIIAVP SPHLTRRYEK IHDYTDMPEI TLKQIAHFFE HYKDLEPGKW DATA SEQUENCE VKIGDWGDED YARKFIVEAI ERAK 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 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 N N 0.964 119.679 118.700 0.024 0.000 2.524 2 N HA 0.534 5.276 4.740 0.003 0.000 0.261 2 N C -0.507 175.035 175.510 0.054 0.000 0.998 2 N CA -0.703 52.370 53.050 0.037 0.000 0.915 2 N CB 0.948 39.454 38.487 0.031 0.000 1.187 2 N HN 0.892 nan 8.380 nan 0.000 0.507 3 I N 1.110 121.723 120.570 0.073 0.000 2.614 3 I HA -0.142 4.029 4.170 0.003 0.000 0.258 3 I C 0.701 176.955 176.117 0.229 0.000 1.189 3 I CA 0.635 61.992 61.300 0.094 0.000 1.462 3 I CB 0.068 38.105 38.000 0.061 0.000 1.092 3 I HN 0.547 nan 8.210 nan 0.000 0.442 4 D N 1.213 121.733 120.400 0.200 0.000 2.264 4 D HA -0.069 4.573 4.640 0.003 0.000 0.208 4 D C 2.040 178.387 176.300 0.079 0.000 0.966 4 D CA 0.948 55.042 54.000 0.156 0.000 0.864 4 D CB 0.214 41.051 40.800 0.061 0.000 0.933 4 D HN 0.319 nan 8.370 nan 0.000 0.499 5 A N 0.134 123.000 122.820 0.077 0.000 2.208 5 A HA 0.101 4.422 4.320 0.003 0.000 0.209 5 A C 1.094 178.715 177.584 0.062 0.000 1.161 5 A CA -0.066 51.999 52.037 0.046 0.000 0.782 5 A CB -0.057 18.960 19.000 0.028 0.000 0.816 5 A HN 0.107 nan 8.150 nan 0.000 0.477 6 I N 1.753 122.394 120.570 0.118 0.000 2.297 6 I HA 0.142 4.313 4.170 0.003 0.000 0.291 6 I C 0.822 177.047 176.117 0.179 0.000 1.033 6 I CA -0.384 60.974 61.300 0.097 0.000 1.253 6 I CB 1.400 39.417 38.000 0.028 0.000 1.396 6 I HN 0.268 nan 8.210 nan 0.000 0.476 7 S N 6.097 121.854 115.700 0.094 0.000 2.600 7 S HA 0.292 4.764 4.470 0.003 0.000 0.265 7 S C 1.196 175.871 174.600 0.125 0.000 1.325 7 S CA -0.448 57.808 58.200 0.093 0.000 1.002 7 S CB 0.901 64.118 63.200 0.028 0.000 0.921 7 S HN 0.555 nan 8.310 nan 0.000 0.554 8 I N 1.827 122.481 120.570 0.140 0.000 2.361 8 I HA 0.159 4.330 4.170 0.003 0.000 0.251 8 I C 1.521 177.659 176.117 0.036 0.000 1.133 8 I CA 1.263 62.622 61.300 0.098 0.000 1.413 8 I CB -0.849 37.203 38.000 0.087 0.000 1.073 8 I HN 0.964 nan 8.210 nan 0.000 0.424 9 G N -1.448 107.368 108.800 0.027 0.000 2.337 9 G HA2 0.085 4.047 3.960 0.003 0.000 0.298 9 G HA3 0.085 4.047 3.960 0.003 0.000 0.298 9 G C -0.004 174.899 174.900 0.005 0.000 1.335 9 G CA -0.039 45.070 45.100 0.014 0.000 0.875 9 G HN -0.130 nan 8.290 nan 0.000 0.579 10 S N -0.526 115.172 115.700 -0.004 0.000 2.362 10 S HA 0.035 4.507 4.470 0.003 0.000 0.221 10 S C 1.125 175.718 174.600 -0.012 0.000 1.032 10 S CA 1.447 59.636 58.200 -0.017 0.000 0.973 10 S CB -0.043 63.132 63.200 -0.041 0.000 0.849 10 S HN 0.684 nan 8.310 nan 0.000 0.465 11 N N 1.360 120.058 118.700 -0.004 0.000 2.723 11 N HA 0.328 5.070 4.740 0.003 0.000 0.290 11 N C -3.301 172.215 175.510 0.009 0.000 1.882 11 N CA -2.054 50.996 53.050 0.001 0.000 0.851 11 N CB 0.616 39.102 38.487 -0.001 0.000 1.234 11 N HN 0.008 nan 8.380 nan 0.000 0.491 12 P HA 0.144 nan 4.420 nan 0.000 0.266 12 P C -2.130 175.177 177.300 0.012 0.000 1.195 12 P CA -0.811 62.297 63.100 0.013 0.000 0.768 12 P CB 0.468 32.175 31.700 0.011 0.000 0.838 13 P HA 0.112 nan 4.420 nan 0.000 0.263 13 P C 0.559 177.880 177.300 0.035 0.000 1.448 13 P CA 0.258 63.373 63.100 0.025 0.000 0.983 13 P CB 0.432 32.148 31.700 0.026 0.000 1.481 14 E N 1.165 121.385 120.200 0.035 0.000 2.150 14 E HA -0.056 4.296 4.350 0.003 0.000 0.193 14 E C 0.765 177.395 176.600 0.051 0.000 0.985 14 E CA 1.145 57.574 56.400 0.047 0.000 0.814 14 E CB -0.038 29.688 29.700 0.043 0.000 0.752 14 E HN 0.613 nan 8.360 nan 0.000 0.466 15 D N -0.829 119.595 120.400 0.040 0.000 2.857 15 D HA 0.343 4.984 4.640 0.003 0.000 0.227 15 D C -0.216 176.100 176.300 0.027 0.000 1.192 15 D CA -0.815 53.209 54.000 0.041 0.000 0.857 15 D CB 2.456 43.289 40.800 0.056 0.000 1.645 15 D HN -0.133 nan 8.370 nan 0.000 0.482 16 V N -1.001 118.922 119.914 0.016 0.000 3.078 16 V HA 0.609 4.731 4.120 0.003 0.000 0.311 16 V C -0.919 175.162 176.094 -0.022 0.000 1.138 16 V CA -1.133 61.167 62.300 -0.000 0.000 1.007 16 V CB 1.548 33.369 31.823 -0.003 0.000 1.045 16 V HN 0.599 nan 8.190 nan 0.000 0.432 17 N N 0.880 119.556 118.700 -0.040 0.000 2.455 17 N HA 0.655 5.397 4.740 0.003 0.000 0.280 17 N C -0.996 174.424 175.510 -0.150 0.000 1.055 17 N CA -0.483 52.521 53.050 -0.077 0.000 0.961 17 N CB 1.911 40.360 38.487 -0.064 0.000 1.121 17 N HN 0.651 nan 8.380 nan 0.000 0.476 18 V N 3.686 123.490 119.914 -0.184 0.000 2.448 18 V HA 0.352 4.474 4.120 0.003 0.000 0.295 18 V C 0.069 175.952 176.094 -0.351 0.000 1.025 18 V CA -0.729 61.406 62.300 -0.276 0.000 0.859 18 V CB 1.282 32.977 31.823 -0.213 0.000 0.988 18 V HN 0.579 nan 8.190 nan 0.000 0.431 19 I N 5.741 125.955 120.570 -0.593 0.000 2.337 19 I HA 0.251 4.423 4.170 0.003 0.000 0.291 19 I C -0.112 175.735 176.117 -0.450 0.000 1.046 19 I CA -0.231 60.725 61.300 -0.572 0.000 1.324 19 I CB 0.754 38.245 38.000 -0.849 0.000 1.409 19 I HN 0.346 nan 8.210 nan 0.000 0.494 20 I N 6.981 127.392 120.570 -0.264 0.000 2.441 20 I HA 0.087 4.259 4.170 0.003 0.000 0.287 20 I C 1.150 177.179 176.117 -0.147 0.000 1.049 20 I CA 0.445 61.631 61.300 -0.189 0.000 1.381 20 I CB 0.933 38.848 38.000 -0.142 0.000 1.409 20 I HN 0.728 nan 8.210 nan 0.000 0.523 21 E N 4.016 124.153 120.200 -0.104 0.000 2.175 21 E HA 0.152 4.503 4.350 0.003 0.000 0.195 21 E C -0.476 176.076 176.600 -0.081 0.000 0.934 21 E CA 0.560 56.897 56.400 -0.105 0.000 0.870 21 E CB 0.671 30.411 29.700 0.068 0.000 0.838 21 E HN 0.392 nan 8.360 nan 0.000 0.474 22 V N 3.192 123.065 119.914 -0.068 0.000 2.623 22 V HA 0.289 4.411 4.120 0.003 0.000 0.304 22 V C -2.554 173.441 176.094 -0.165 0.000 1.054 22 V CA -2.047 60.184 62.300 -0.115 0.000 0.882 22 V CB 1.936 33.606 31.823 -0.255 0.000 1.002 22 V HN 0.030 nan 8.190 nan 0.000 0.424 23 P HA 0.171 nan 4.420 nan 0.000 0.274 23 P C -0.034 177.236 177.300 -0.050 0.000 1.237 23 P CA -0.091 62.970 63.100 -0.064 0.000 0.793 23 P CB 1.287 32.966 31.700 -0.034 0.000 0.977 24 V N 1.706 121.598 119.914 -0.036 0.000 2.694 24 V HA 0.239 4.361 4.120 0.003 0.000 0.306 24 V C 1.492 177.580 176.094 -0.009 0.000 1.054 24 V CA 2.084 64.372 62.300 -0.021 0.000 1.161 24 V CB -0.665 31.148 31.823 -0.017 0.000 0.916 24 V HN 1.039 nan 8.190 nan 0.000 0.490 25 G N 3.821 112.615 108.800 -0.008 0.000 2.199 25 G HA2 -0.158 3.804 3.960 0.003 0.000 0.254 25 G HA3 -0.158 3.804 3.960 0.003 0.000 0.254 25 G C 0.609 175.522 174.900 0.022 0.000 0.982 25 G CA 0.187 45.287 45.100 0.000 0.000 0.632 25 G HN 1.764 nan 8.290 nan 0.000 0.529 26 G N -0.359 108.473 108.800 0.053 0.000 2.444 26 G HA2 0.516 4.478 3.960 0.003 0.000 0.268 26 G HA3 0.516 4.478 3.960 0.003 0.000 0.268 26 G C 0.098 175.076 174.900 0.129 0.000 1.203 26 G CA 0.397 45.546 45.100 0.081 0.000 0.835 26 G HN 0.556 nan 8.290 nan 0.000 0.543 27 Q N 1.225 121.069 119.800 0.074 0.000 2.392 27 Q HA 0.155 4.497 4.340 0.003 0.000 0.262 27 Q C -1.966 174.106 176.000 0.120 0.000 1.003 27 Q CA -1.318 54.515 55.803 0.049 0.000 0.888 27 Q CB 0.928 29.638 28.738 -0.047 0.000 1.260 27 Q HN 0.286 nan 8.270 nan 0.000 0.435 28 P HA 0.162 nan 4.420 nan 0.000 0.276 28 P C -1.019 176.353 177.300 0.121 0.000 1.264 28 P CA 0.523 63.760 63.100 0.229 0.000 0.769 28 P CB 0.280 32.092 31.700 0.187 0.000 0.840 29 I N 3.227 123.908 120.570 0.184 0.000 2.545 29 I HA 0.379 4.550 4.170 0.003 0.000 0.292 29 I C 0.411 176.558 176.117 0.051 0.000 1.040 29 I CA -1.009 60.296 61.300 0.008 0.000 1.068 29 I CB 2.665 40.559 38.000 -0.177 0.000 1.251 29 I HN 0.085 nan 8.210 nan 0.000 0.424 30 K N 4.502 124.888 120.400 -0.023 0.000 2.156 30 K HA 0.673 4.995 4.320 0.003 0.000 0.254 30 K C -1.618 174.880 176.600 -0.170 0.000 0.950 30 K CA -0.512 55.822 56.287 0.078 0.000 0.849 30 K CB 1.741 34.333 32.500 0.154 0.000 1.100 30 K HN 0.318 nan 8.250 nan 0.000 0.434 31 Y N -0.176 120.226 120.300 0.170 0.000 2.605 31 Y HA 0.517 5.068 4.550 0.002 0.000 0.343 31 Y C 0.155 176.082 175.900 0.045 0.000 1.036 31 Y CA -0.887 57.277 58.100 0.107 0.000 1.065 31 Y CB 1.963 40.488 38.460 0.107 0.000 1.288 31 Y HN 0.609 nan 8.280 nan 0.000 0.481 32 E N 1.011 121.321 120.200 0.184 0.000 2.222 32 E HA 0.679 5.031 4.350 0.003 0.000 0.267 32 E C -1.498 175.097 176.600 -0.007 0.000 0.884 32 E CA -1.148 55.270 56.400 0.030 0.000 0.764 32 E CB 2.110 31.817 29.700 0.011 0.000 1.169 32 E HN 0.596 nan 8.360 nan 0.000 0.413 33 M N 2.551 122.053 119.600 -0.163 0.000 2.146 33 M HA 0.251 4.733 4.480 0.003 0.000 0.357 33 M C -0.621 175.633 176.300 -0.075 0.000 1.261 33 M CA -0.915 54.303 55.300 -0.135 0.000 1.106 33 M CB 1.370 33.790 32.600 -0.300 0.000 1.612 33 M HN 0.554 nan 8.290 nan 0.000 0.470 34 D N 4.776 125.167 120.400 -0.015 0.000 2.411 34 D HA 0.230 4.872 4.640 0.003 0.000 0.225 34 D C 0.723 177.026 176.300 0.005 0.000 1.156 34 D CA 0.226 54.224 54.000 -0.004 0.000 0.874 34 D CB 1.060 41.868 40.800 0.014 0.000 1.034 34 D HN 0.821 nan 8.370 nan 0.000 0.502 35 K N 3.654 124.052 120.400 -0.002 0.000 2.032 35 K HA -0.234 4.088 4.320 0.003 0.000 0.209 35 K C 2.276 178.893 176.600 0.027 0.000 1.048 35 K CA 2.280 58.578 56.287 0.018 0.000 0.927 35 K CB -1.203 31.308 32.500 0.018 0.000 0.712 35 K HN 0.549 nan 8.250 nan 0.000 0.441 36 K N 0.442 120.853 120.400 0.020 0.000 2.020 36 K HA 0.166 4.488 4.320 0.003 0.000 0.212 36 K C 2.672 179.285 176.600 0.021 0.000 1.050 36 K CA 2.187 58.486 56.287 0.020 0.000 0.929 36 K CB -1.335 31.173 32.500 0.014 0.000 0.714 36 K HN 0.889 nan 8.250 nan 0.000 0.443 37 A N -0.758 122.074 122.820 0.020 0.000 2.016 37 A HA 0.407 4.729 4.320 0.003 0.000 0.217 37 A C 2.221 179.820 177.584 0.025 0.000 1.162 37 A CA 1.321 53.371 52.037 0.022 0.000 0.662 37 A CB -0.725 18.289 19.000 0.023 0.000 0.812 37 A HN 1.808 nan 8.150 nan 0.000 0.450 38 G N -1.488 107.329 108.800 0.029 0.000 2.295 38 G HA2 0.170 4.132 3.960 0.003 0.000 0.287 38 G HA3 0.170 4.132 3.960 0.003 0.000 0.287 38 G C 0.124 175.043 174.900 0.031 0.000 1.055 38 G CA 0.624 45.745 45.100 0.035 0.000 0.922 38 G HN 1.693 nan 8.290 nan 0.000 0.503 39 A N -0.371 122.469 122.820 0.033 0.000 2.475 39 A HA 0.820 5.142 4.320 0.003 0.000 0.301 39 A C -0.013 177.595 177.584 0.039 0.000 1.059 39 A CA -0.771 51.285 52.037 0.032 0.000 0.710 39 A CB 1.298 20.320 19.000 0.036 0.000 1.288 39 A HN 0.750 nan 8.150 nan 0.000 0.408 40 L N 2.739 123.979 121.223 0.028 0.000 2.360 40 L HA 0.254 4.596 4.340 0.003 0.000 0.276 40 L C -0.592 176.378 176.870 0.166 0.000 1.121 40 L CA -0.380 54.486 54.840 0.043 0.000 0.845 40 L CB 0.540 42.500 42.059 -0.165 0.000 1.143 40 L HN 0.465 nan 8.230 nan 0.000 0.452 41 I N 4.523 125.217 120.570 0.206 0.000 2.321 41 I HA 0.170 4.342 4.170 0.003 0.000 0.291 41 I C 0.396 176.668 176.117 0.258 0.000 0.998 41 I CA -0.661 60.756 61.300 0.196 0.000 1.227 41 I CB 1.295 39.356 38.000 0.101 0.000 1.368 41 I HN 0.156 nan 8.210 nan 0.000 0.466 42 V N 6.768 126.806 119.914 0.206 0.000 2.584 42 V HA -0.100 4.022 4.120 0.003 0.000 0.303 42 V C 1.079 177.161 176.094 -0.020 0.000 1.035 42 V CA 0.749 63.061 62.300 0.020 0.000 1.172 42 V CB 0.505 32.366 31.823 0.063 0.000 0.896 42 V HN 0.816 nan 8.190 nan 0.000 0.486 43 D N 2.630 122.987 120.400 -0.071 0.000 2.482 43 D HA 0.194 4.836 4.640 0.003 0.000 0.251 43 D C 0.638 176.914 176.300 -0.039 0.000 1.073 43 D CA -0.026 53.956 54.000 -0.030 0.000 0.892 43 D CB 0.567 41.373 40.800 0.010 0.000 1.202 43 D HN 0.514 nan 8.370 nan 0.000 0.496 44 R N -0.373 120.112 120.500 -0.025 0.000 2.633 44 R HA 0.283 4.625 4.340 0.003 0.000 0.255 44 R C -2.170 174.229 176.300 0.166 0.000 1.106 44 R CA -0.524 55.587 56.100 0.018 0.000 0.959 44 R CB -0.014 30.294 30.300 0.012 0.000 1.259 44 R HN -0.258 nan 8.270 nan 0.000 0.453 45 F N 4.634 124.535 119.950 -0.082 0.000 2.411 45 F HA 0.478 5.007 4.527 0.003 0.000 0.350 45 F C 0.138 175.827 175.800 -0.185 0.000 1.114 45 F CA -0.968 56.927 58.000 -0.174 0.000 1.135 45 F CB 0.870 39.742 39.000 -0.213 0.000 1.120 45 F HN 0.314 nan 8.300 nan 0.000 0.495 46 L N 3.810 124.984 121.223 -0.082 0.000 2.334 46 L HA 0.327 4.669 4.340 0.003 0.000 0.275 46 L C -0.240 176.462 176.870 -0.280 0.000 1.036 46 L CA -0.543 54.248 54.840 -0.082 0.000 0.807 46 L CB 1.427 43.444 42.059 -0.069 0.000 1.231 46 L HN 0.556 nan 8.230 nan 0.000 0.438 47 Y N -1.131 119.173 120.300 0.007 0.000 2.500 47 Y HA 0.070 4.622 4.550 0.003 0.000 0.246 47 Y C 1.181 177.075 175.900 -0.010 0.000 1.146 47 Y CA -0.641 57.464 58.100 0.008 0.000 1.230 47 Y CB 0.540 39.012 38.460 0.019 0.000 1.214 47 Y HN 0.557 nan 8.280 nan 0.000 0.526 48 T N 0.391 114.986 114.554 0.067 0.000 2.932 48 T HA 0.078 4.430 4.350 0.003 0.000 0.312 48 T C -2.255 172.461 174.700 0.028 0.000 1.071 48 T CA -1.531 60.585 62.100 0.027 0.000 1.128 48 T CB 1.026 69.876 68.868 -0.030 0.000 0.984 48 T HN 0.037 nan 8.240 nan 0.000 0.549 49 P HA 0.295 nan 4.420 nan 0.000 0.225 49 P C -0.812 176.513 177.300 0.042 0.000 1.813 49 P CA -0.156 62.966 63.100 0.035 0.000 1.013 49 P CB -0.214 31.506 31.700 0.033 0.000 1.961 50 M N 0.807 120.438 119.600 0.052 0.000 2.619 50 M HA 0.484 4.966 4.480 0.003 0.000 0.297 50 M C 0.017 176.399 176.300 0.136 0.000 1.229 50 M CA -0.459 54.904 55.300 0.106 0.000 0.860 50 M CB 3.032 35.677 32.600 0.074 0.000 1.741 50 M HN -0.050 nan 8.290 nan 0.000 0.462 51 T N -1.948 112.686 114.554 0.134 0.000 2.893 51 T HA 0.542 4.894 4.350 0.003 0.000 0.293 51 T C -0.893 173.631 174.700 -0.294 0.000 1.027 51 T CA -0.704 61.404 62.100 0.013 0.000 0.988 51 T CB 0.908 69.778 68.868 0.003 0.000 1.043 51 T HN 0.409 nan 8.240 nan 0.000 0.461 52 Y N 3.559 123.527 120.300 -0.553 0.000 2.717 52 Y HA 0.190 4.742 4.550 0.003 0.000 0.330 52 Y C -1.061 174.465 175.900 -0.623 0.000 1.217 52 Y CA -0.987 56.474 58.100 -1.064 0.000 1.506 52 Y CB 0.745 38.822 38.460 -0.638 0.000 1.268 52 Y HN 0.526 nan 8.280 nan 0.000 0.561 53 P HA 0.167 nan 4.420 nan 0.000 0.257 53 P C 0.169 177.441 177.300 -0.047 0.000 1.281 53 P CA 0.669 63.662 63.100 -0.178 0.000 0.826 53 P CB 0.667 32.296 31.700 -0.119 0.000 1.237 54 G N -0.409 108.376 108.800 -0.024 0.000 2.600 54 G HA2 0.208 4.169 3.960 0.003 0.000 0.293 54 G HA3 0.208 4.169 3.960 0.003 0.000 0.293 54 G C -1.473 173.433 174.900 0.010 0.000 1.408 54 G CA -0.592 44.519 45.100 0.019 0.000 0.782 54 G HN -0.172 nan 8.290 nan 0.000 0.482 55 N N -0.039 118.658 118.700 -0.006 0.000 2.497 55 N HA 0.312 5.053 4.740 0.003 0.000 0.271 55 N C -1.493 174.024 175.510 0.011 0.000 1.142 55 N CA 0.198 53.228 53.050 -0.034 0.000 0.965 55 N CB 1.708 40.161 38.487 -0.057 0.000 1.077 55 N HN 0.465 nan 8.380 nan 0.000 0.462 56 Y N 0.777 120.943 120.300 -0.223 0.000 2.409 56 Y HA 0.630 5.181 4.550 0.003 0.000 0.343 56 Y C 0.230 176.055 175.900 -0.124 0.000 0.973 56 Y CA -0.346 57.645 58.100 -0.183 0.000 1.064 56 Y CB 1.262 39.471 38.460 -0.418 0.000 1.207 56 Y HN 0.613 nan 8.280 nan 0.000 0.452 57 G N 3.627 112.053 108.800 -0.624 0.000 2.578 57 G HA2 0.460 4.422 3.960 0.003 0.000 0.302 57 G HA3 0.460 4.422 3.960 0.003 0.000 0.302 57 G C -1.985 172.697 174.900 -0.363 0.000 1.243 57 G CA -0.423 44.422 45.100 -0.426 0.000 0.843 57 G HN 0.838 nan 8.290 nan 0.000 0.486 58 F N -1.207 118.575 119.950 -0.281 0.000 2.643 58 F HA 0.822 5.351 4.527 0.003 0.000 0.314 58 F C -0.995 174.716 175.800 -0.148 0.000 1.096 58 F CA -1.529 56.349 58.000 -0.205 0.000 0.953 58 F CB 1.783 40.690 39.000 -0.155 0.000 1.345 58 F HN 0.378 nan 8.300 nan 0.000 0.468 59 V N 3.547 123.445 119.914 -0.026 0.000 2.350 59 V HA 0.417 4.539 4.120 0.003 0.000 0.276 59 V C -2.072 174.034 176.094 0.019 0.000 1.028 59 V CA -1.845 60.398 62.300 -0.094 0.000 0.860 59 V CB 0.943 32.751 31.823 -0.025 0.000 0.990 59 V HN 0.642 nan 8.190 nan 0.000 0.453 60 P HA 0.124 nan 4.420 nan 0.000 0.272 60 P C -0.112 177.003 177.300 -0.309 0.000 1.230 60 P CA 0.325 63.273 63.100 -0.252 0.000 0.788 60 P CB 0.240 31.587 31.700 -0.588 0.000 0.949 61 H N -2.498 116.619 119.070 0.077 0.000 2.903 61 H HA -0.103 4.454 4.556 0.003 0.000 0.285 61 H C 0.167 175.503 175.328 0.012 0.000 1.231 61 H CA 1.219 57.285 56.048 0.031 0.000 1.135 61 H CB -2.839 26.932 29.762 0.015 0.000 1.328 61 H HN 0.629 nan 8.280 nan 0.000 0.388 62 T N -2.057 112.537 114.554 0.067 0.000 2.916 62 T HA 0.684 5.036 4.350 0.003 0.000 0.292 62 T C -0.348 174.349 174.700 -0.005 0.000 1.055 62 T CA -1.120 60.990 62.100 0.018 0.000 1.009 62 T CB 3.116 71.986 68.868 0.003 0.000 1.118 62 T HN 0.083 nan 8.240 nan 0.000 0.497 63 L N 2.551 123.747 121.223 -0.045 0.000 2.476 63 L HA 0.586 4.928 4.340 0.003 0.000 0.269 63 L C 0.339 177.152 176.870 -0.095 0.000 0.965 63 L CA -0.218 54.591 54.840 -0.052 0.000 0.845 63 L CB 2.060 44.097 42.059 -0.037 0.000 1.259 63 L HN 1.125 nan 8.230 nan 0.000 0.403 64 S N 2.156 117.808 115.700 -0.079 0.000 2.608 64 S HA 0.209 4.681 4.470 0.003 0.000 0.261 64 S C 0.899 175.461 174.600 -0.062 0.000 1.314 64 S CA -0.136 58.011 58.200 -0.088 0.000 0.992 64 S CB 0.582 63.775 63.200 -0.012 0.000 0.935 64 S HN 0.704 nan 8.310 nan 0.000 0.564 65 E N 0.413 120.583 120.200 -0.050 0.000 2.160 65 E HA -0.154 4.198 4.350 0.003 0.000 0.195 65 E C 0.714 177.307 176.600 -0.011 0.000 0.991 65 E CA 1.304 57.689 56.400 -0.024 0.000 0.810 65 E CB -0.182 29.516 29.700 -0.004 0.000 0.742 65 E HN 0.639 nan 8.360 nan 0.000 0.466 66 D N -0.601 119.797 120.400 -0.003 0.000 2.349 66 D HA 0.011 4.653 4.640 0.003 0.000 0.224 66 D C 1.011 177.305 176.300 -0.010 0.000 1.029 66 D CA 0.773 54.771 54.000 -0.003 0.000 0.879 66 D CB 0.643 41.446 40.800 0.005 0.000 0.906 66 D HN 0.312 nan 8.370 nan 0.000 0.528 67 G N 1.577 110.367 108.800 -0.017 0.000 2.137 67 G HA2 -0.198 3.764 3.960 0.003 0.000 0.237 67 G HA3 -0.198 3.764 3.960 0.003 0.000 0.237 67 G C -0.283 174.601 174.900 -0.027 0.000 1.002 67 G CA -0.109 44.978 45.100 -0.021 0.000 0.702 67 G HN 0.248 nan 8.290 nan 0.000 0.515 68 D N 0.205 120.591 120.400 -0.024 0.000 2.374 68 D HA 0.527 5.169 4.640 0.003 0.000 0.239 68 D C -2.543 173.736 176.300 -0.034 0.000 0.991 68 D CA -1.490 52.488 54.000 -0.038 0.000 0.960 68 D CB 1.669 42.455 40.800 -0.024 0.000 1.284 68 D HN 0.030 nan 8.370 nan 0.000 0.512 69 P HA 0.109 nan 4.420 nan 0.000 0.270 69 P C 0.001 177.330 177.300 0.049 0.000 1.223 69 P CA -0.331 62.771 63.100 0.003 0.000 0.785 69 P CB 0.375 32.092 31.700 0.027 0.000 0.923 70 I N -1.509 119.105 120.570 0.072 0.000 2.634 70 I HA 0.281 4.453 4.170 0.003 0.000 0.284 70 I C -0.254 175.934 176.117 0.118 0.000 1.124 70 I CA -0.031 61.340 61.300 0.118 0.000 1.417 70 I CB 0.275 38.361 38.000 0.142 0.000 1.396 70 I HN 0.069 nan 8.210 nan 0.000 0.571 71 D N 5.624 126.083 120.400 0.099 0.000 2.193 71 D HA 0.544 5.186 4.640 0.003 0.000 0.249 71 D C -0.505 175.766 176.300 -0.047 0.000 1.034 71 D CA -0.168 53.821 54.000 -0.019 0.000 0.902 71 D CB 2.508 43.335 40.800 0.045 0.000 1.182 71 D HN 0.368 nan 8.370 nan 0.000 0.436 72 V N 2.467 122.276 119.914 -0.176 0.000 2.577 72 V HA 0.215 4.336 4.120 0.003 0.000 0.303 72 V C -0.446 175.620 176.094 -0.048 0.000 1.042 72 V CA -0.896 61.352 62.300 -0.086 0.000 0.872 72 V CB 2.525 34.298 31.823 -0.085 0.000 0.998 72 V HN 0.366 nan 8.190 nan 0.000 0.423 73 L N 6.057 127.349 121.223 0.114 0.000 2.265 73 L HA 0.558 4.899 4.340 0.003 0.000 0.289 73 L C -0.462 176.463 176.870 0.091 0.000 1.033 73 L CA -0.131 54.843 54.840 0.222 0.000 0.814 73 L CB 1.643 43.915 42.059 0.354 0.000 1.203 73 L HN 0.510 nan 8.230 nan 0.000 0.423 74 V N 5.430 125.363 119.914 0.031 0.000 2.389 74 V HA 0.101 4.223 4.120 0.003 0.000 0.264 74 V C 0.709 176.771 176.094 -0.054 0.000 1.049 74 V CA -0.453 61.818 62.300 -0.049 0.000 0.932 74 V CB 0.728 32.496 31.823 -0.091 0.000 1.011 74 V HN 0.868 nan 8.190 nan 0.000 0.475 75 C N 6.335 125.582 119.300 -0.088 0.000 2.687 75 C HA 0.215 4.677 4.460 0.003 0.000 0.465 75 C C 1.251 176.159 174.990 -0.136 0.000 1.304 75 C CA -1.063 57.920 59.018 -0.059 0.000 1.620 75 C CB -2.336 25.401 27.740 -0.004 0.000 2.212 75 C HN 0.950 nan 8.230 nan 0.000 0.616 76 N N 0.133 118.739 118.700 -0.156 0.000 2.538 76 N HA 0.227 4.969 4.740 0.003 0.000 0.292 76 N C 0.709 176.244 175.510 0.042 0.000 1.262 76 N CA 0.206 53.214 53.050 -0.071 0.000 0.976 76 N CB 0.699 39.103 38.487 -0.138 0.000 1.161 76 N HN 0.295 nan 8.380 nan 0.000 0.598 77 T N -3.334 111.277 114.554 0.095 0.000 3.023 77 T HA 0.245 4.596 4.350 0.003 0.000 0.249 77 T C 0.783 175.502 174.700 0.031 0.000 1.050 77 T CA -0.044 62.093 62.100 0.061 0.000 1.088 77 T CB 0.227 69.137 68.868 0.069 0.000 0.946 77 T HN 0.370 nan 8.240 nan 0.000 0.480 78 R N 2.490 123.007 120.500 0.029 0.000 2.428 78 R HA 0.460 4.802 4.340 0.003 0.000 0.294 78 R C -2.728 173.569 176.300 -0.004 0.000 1.000 78 R CA -2.406 53.701 56.100 0.011 0.000 0.960 78 R CB 0.770 31.078 30.300 0.012 0.000 1.076 78 R HN 0.251 nan 8.270 nan 0.000 0.475 79 P HA 0.039 nan 4.420 nan 0.000 0.268 79 P C -0.675 176.611 177.300 -0.025 0.000 1.205 79 P CA 0.261 63.350 63.100 -0.018 0.000 0.771 79 P CB 0.697 32.389 31.700 -0.014 0.000 0.858 80 L N 2.687 123.888 121.223 -0.037 0.000 2.334 80 L HA 0.483 4.825 4.340 0.003 0.000 0.270 80 L C 0.848 177.690 176.870 -0.046 0.000 1.018 80 L CA -1.355 53.459 54.840 -0.045 0.000 0.811 80 L CB 1.094 43.117 42.059 -0.060 0.000 1.271 80 L HN 0.223 nan 8.230 nan 0.000 0.443 81 I N 2.680 123.222 120.570 -0.047 0.000 2.471 81 I HA 0.114 4.286 4.170 0.003 0.000 0.286 81 I C -1.988 174.092 176.117 -0.062 0.000 1.079 81 I CA -1.525 59.748 61.300 -0.045 0.000 1.398 81 I CB 0.706 38.683 38.000 -0.039 0.000 1.403 81 I HN 0.233 nan 8.210 nan 0.000 0.530 82 P HA 0.082 nan 4.420 nan 0.000 0.268 82 P C 0.757 178.001 177.300 -0.093 0.000 1.204 82 P CA 0.465 63.511 63.100 -0.090 0.000 0.768 82 P CB 0.746 32.391 31.700 -0.091 0.000 0.842 83 G N 1.299 110.032 108.800 -0.112 0.000 2.195 83 G HA2 -0.271 3.691 3.960 0.003 0.000 0.246 83 G HA3 -0.271 3.691 3.960 0.003 0.000 0.246 83 G C 0.463 175.307 174.900 -0.094 0.000 0.984 83 G CA -0.002 45.039 45.100 -0.098 0.000 0.633 83 G HN 0.856 nan 8.290 nan 0.000 0.525 84 C N -0.062 119.182 119.300 -0.094 0.000 2.553 84 C HA 0.818 5.280 4.460 0.003 0.000 0.345 84 C C 0.947 175.865 174.990 -0.120 0.000 1.369 84 C CA -0.633 58.331 59.018 -0.089 0.000 2.447 84 C CB 1.127 28.823 27.740 -0.073 0.000 2.358 84 C HN 0.775 nan 8.230 nan 0.000 0.676 85 V N 2.370 122.221 119.914 -0.105 0.000 2.459 85 V HA 0.547 4.669 4.120 0.003 0.000 0.295 85 V C -0.059 175.977 176.094 -0.097 0.000 1.029 85 V CA -0.271 61.956 62.300 -0.122 0.000 0.874 85 V CB 1.248 33.010 31.823 -0.102 0.000 0.985 85 V HN 0.914 nan 8.190 nan 0.000 0.438 86 I N 3.698 124.201 120.570 -0.112 0.000 2.498 86 I HA 0.514 4.686 4.170 0.003 0.000 0.290 86 I C -0.381 175.688 176.117 -0.079 0.000 1.032 86 I CA -0.584 60.661 61.300 -0.092 0.000 1.073 86 I CB 1.881 39.819 38.000 -0.103 0.000 1.251 86 I HN 0.725 nan 8.210 nan 0.000 0.426 87 N N 6.149 124.822 118.700 -0.046 0.000 2.444 87 N HA 0.522 5.264 4.740 0.003 0.000 0.271 87 N C -1.008 174.486 175.510 -0.027 0.000 1.069 87 N CA -0.326 52.723 53.050 -0.002 0.000 0.965 87 N CB 1.164 39.721 38.487 0.116 0.000 1.092 87 N HN 0.426 nan 8.380 nan 0.000 0.476 88 V N 1.098 121.000 119.914 -0.019 0.000 3.102 88 V HA 0.642 4.764 4.120 0.003 0.000 0.312 88 V C -0.574 175.518 176.094 -0.003 0.000 1.135 88 V CA -1.229 61.048 62.300 -0.038 0.000 1.022 88 V CB 1.867 33.650 31.823 -0.067 0.000 1.056 88 V HN 0.681 nan 8.190 nan 0.000 0.436 89 R N 2.863 123.358 120.500 -0.009 0.000 2.255 89 R HA 0.578 4.920 4.340 0.003 0.000 0.326 89 R C -2.753 173.560 176.300 0.021 0.000 0.986 89 R CA -1.942 54.170 56.100 0.021 0.000 0.847 89 R CB 1.944 32.259 30.300 0.025 0.000 1.111 89 R HN 0.658 nan 8.270 nan 0.000 0.452 90 P HA 0.091 nan 4.420 nan 0.000 0.276 90 P C 0.185 177.535 177.300 0.084 0.000 1.230 90 P CA -0.026 63.108 63.100 0.056 0.000 0.776 90 P CB 0.726 32.464 31.700 0.063 0.000 0.888 91 I N -0.321 120.309 120.570 0.101 0.000 4.403 91 I HA 0.562 4.734 4.170 0.003 0.000 0.331 91 I C 0.460 176.708 176.117 0.218 0.000 1.327 91 I CA -0.130 61.254 61.300 0.139 0.000 1.175 91 I CB 0.755 38.819 38.000 0.106 0.000 1.165 91 I HN 0.402 nan 8.210 nan 0.000 0.413 92 G N 0.746 109.668 108.800 0.205 0.000 2.342 92 G HA2 0.495 4.457 3.960 0.003 0.000 0.297 92 G HA3 0.495 4.457 3.960 0.003 0.000 0.297 92 G C -1.933 173.062 174.900 0.159 0.000 1.313 92 G CA -0.374 44.875 45.100 0.248 0.000 0.830 92 G HN -0.080 nan 8.290 nan 0.000 0.506 93 V N 0.472 120.470 119.914 0.139 0.000 2.569 93 V HA 0.510 4.632 4.120 0.003 0.000 0.301 93 V C -0.504 175.512 176.094 -0.129 0.000 1.044 93 V CA -0.648 61.635 62.300 -0.029 0.000 0.874 93 V CB 1.514 33.291 31.823 -0.076 0.000 1.002 93 V HN 0.884 nan 8.190 nan 0.000 0.424 94 L N 6.768 127.798 121.223 -0.322 0.000 2.369 94 L HA 0.522 4.864 4.340 0.003 0.000 0.279 94 L C -0.363 176.189 176.870 -0.529 0.000 1.108 94 L CA 0.645 55.019 54.840 -0.776 0.000 0.852 94 L CB 1.017 42.632 42.059 -0.740 0.000 1.169 94 L HN 0.471 nan 8.230 nan 0.000 0.452 95 V N 7.311 126.908 119.914 -0.529 0.000 2.417 95 V HA 0.557 4.678 4.120 0.003 0.000 0.291 95 V C 0.195 176.119 176.094 -0.283 0.000 1.024 95 V CA -0.391 61.714 62.300 -0.325 0.000 0.861 95 V CB 1.411 33.072 31.823 -0.271 0.000 0.985 95 V HN 0.857 nan 8.190 nan 0.000 0.436 96 M N 3.412 122.895 119.600 -0.196 0.000 2.631 96 M HA 0.599 5.081 4.480 0.003 0.000 0.288 96 M C -0.826 175.421 176.300 -0.088 0.000 1.260 96 M CA -0.598 54.616 55.300 -0.143 0.000 0.842 96 M CB 3.022 35.533 32.600 -0.149 0.000 1.743 96 M HN 0.623 nan 8.290 nan 0.000 0.461 97 E N 1.221 121.393 120.200 -0.046 0.000 2.238 97 E HA 0.465 4.817 4.350 0.003 0.000 0.267 97 E C -1.912 174.537 176.600 -0.252 0.000 0.887 97 E CA -0.527 55.845 56.400 -0.047 0.000 0.769 97 E CB 1.932 31.703 29.700 0.118 0.000 1.187 97 E HN 0.702 nan 8.360 nan 0.000 0.416 98 D N 1.522 121.606 120.400 -0.527 0.000 2.798 98 D HA 0.077 4.719 4.640 0.003 0.000 0.308 98 D C 0.634 176.168 176.300 -1.276 0.000 1.187 98 D CA -0.540 52.786 54.000 -1.122 0.000 1.033 98 D CB -0.106 40.323 40.800 -0.619 0.000 1.445 98 D HN 0.462 nan 8.370 nan 0.000 0.550 99 N N -0.344 117.576 118.700 -1.300 0.000 2.443 99 N HA -0.166 4.576 4.740 0.003 0.000 0.184 99 N C 0.946 176.311 175.510 -0.242 0.000 1.037 99 N CA 1.358 54.049 53.050 -0.599 0.000 0.896 99 N CB -0.380 37.883 38.487 -0.374 0.000 0.959 99 N HN 0.409 nan 8.380 nan 0.000 0.442 100 S N -1.846 113.700 115.700 -0.257 0.000 2.557 100 S HA 0.512 4.983 4.470 0.003 0.000 0.223 100 S C 0.959 175.504 174.600 -0.092 0.000 0.969 100 S CA 0.131 58.253 58.200 -0.129 0.000 0.927 100 S CB 0.119 63.253 63.200 -0.110 0.000 0.806 100 S HN 0.727 nan 8.310 nan 0.000 0.489 101 G N 1.462 110.194 108.800 -0.113 0.000 2.408 101 G HA2 -0.093 3.869 3.960 0.003 0.000 0.204 101 G HA3 -0.093 3.869 3.960 0.003 0.000 0.204 101 G C -0.951 173.911 174.900 -0.063 0.000 1.186 101 G CA -0.630 44.440 45.100 -0.050 0.000 1.139 101 G HN 0.482 nan 8.290 nan 0.000 0.563 102 K N 0.754 121.143 120.400 -0.018 0.000 2.401 102 K HA 0.447 4.768 4.320 0.003 0.000 0.278 102 K C -1.281 175.309 176.600 -0.017 0.000 1.018 102 K CA 0.277 56.559 56.287 -0.009 0.000 0.981 102 K CB 0.589 33.109 32.500 0.035 0.000 0.933 102 K HN 0.543 nan 8.250 nan 0.000 0.477 103 D N 3.191 123.567 120.400 -0.040 0.000 2.855 103 D HA 0.219 4.861 4.640 0.003 0.000 0.241 103 D C -1.583 174.673 176.300 -0.074 0.000 1.277 103 D CA -0.363 53.615 54.000 -0.037 0.000 0.918 103 D CB 1.079 41.839 40.800 -0.066 0.000 1.462 103 D HN 0.445 nan 8.370 nan 0.000 0.559 104 E N 2.489 122.662 120.200 -0.044 0.000 2.234 104 E HA 0.479 4.831 4.350 0.003 0.000 0.266 104 E C -0.605 175.879 176.600 -0.193 0.000 0.877 104 E CA -0.918 55.373 56.400 -0.182 0.000 0.758 104 E CB 2.304 31.840 29.700 -0.274 0.000 1.170 104 E HN 0.164 nan 8.360 nan 0.000 0.415 105 K N 2.600 122.829 120.400 -0.286 0.000 2.378 105 K HA 0.466 4.787 4.320 0.003 0.000 0.252 105 K C -0.485 175.994 176.600 -0.201 0.000 0.931 105 K CA -0.746 55.412 56.287 -0.216 0.000 0.794 105 K CB 2.144 34.443 32.500 -0.337 0.000 1.181 105 K HN 0.398 nan 8.250 nan 0.000 0.425 106 I N 3.459 123.968 120.570 -0.101 0.000 2.529 106 I HA 0.076 4.248 4.170 0.003 0.000 0.284 106 I C 0.135 176.264 176.117 0.021 0.000 1.082 106 I CA -0.384 60.890 61.300 -0.044 0.000 1.406 106 I CB 0.459 38.472 38.000 0.021 0.000 1.405 106 I HN 0.274 nan 8.210 nan 0.000 0.548 107 I N 5.576 126.193 120.570 0.079 0.000 2.392 107 I HA 0.628 4.800 4.170 0.003 0.000 0.295 107 I C 0.303 176.468 176.117 0.079 0.000 0.985 107 I CA -0.225 61.151 61.300 0.126 0.000 1.221 107 I CB 1.142 39.290 38.000 0.247 0.000 1.366 107 I HN 0.638 nan 8.210 nan 0.000 0.467 108 A N 5.962 128.802 122.820 0.032 0.000 2.587 108 A HA 0.846 5.168 4.320 0.003 0.000 0.293 108 A C -0.994 176.531 177.584 -0.097 0.000 1.087 108 A CA -0.544 51.483 52.037 -0.016 0.000 0.692 108 A CB 1.980 20.966 19.000 -0.024 0.000 1.291 108 A HN 0.539 nan 8.150 nan 0.000 0.407 109 V N -2.052 117.775 119.914 -0.146 0.000 2.864 109 V HA 0.808 4.930 4.120 0.003 0.000 0.314 109 V C -3.044 172.893 176.094 -0.263 0.000 1.073 109 V CA -2.893 59.205 62.300 -0.337 0.000 0.956 109 V CB 1.416 33.011 31.823 -0.379 0.000 1.023 109 V HN 0.633 nan 8.190 nan 0.000 0.435 110 P HA 0.106 nan 4.420 nan 0.000 0.264 110 P C 0.110 177.356 177.300 -0.089 0.000 1.179 110 P CA 0.603 63.596 63.100 -0.178 0.000 0.763 110 P CB 0.282 31.899 31.700 -0.138 0.000 0.806 111 S N 5.152 120.799 115.700 -0.087 0.000 2.573 111 S HA 0.058 4.530 4.470 0.003 0.000 0.277 111 S C -1.036 173.536 174.600 -0.046 0.000 1.346 111 S CA -0.557 57.628 58.200 -0.024 0.000 1.034 111 S CB -0.215 63.035 63.200 0.082 0.000 0.879 111 S HN 0.476 nan 8.310 nan 0.000 0.528 112 P HA -0.102 nan 4.420 nan 0.000 0.230 112 P C 0.853 178.195 177.300 0.070 0.000 1.158 112 P CA 0.939 64.076 63.100 0.062 0.000 0.769 112 P CB -0.212 31.535 31.700 0.079 0.000 0.807 113 H N -1.018 118.063 119.070 0.019 0.000 2.551 113 H HA 0.179 4.737 4.556 0.003 0.000 0.266 113 H C 1.511 176.847 175.328 0.013 0.000 0.977 113 H CA 0.181 56.237 56.048 0.013 0.000 1.163 113 H CB -0.825 28.942 29.762 0.009 0.000 1.381 113 H HN 0.166 nan 8.280 nan 0.000 0.581 114 L N 0.340 121.332 121.223 -0.386 0.000 2.354 114 L HA 0.149 4.491 4.340 0.003 0.000 0.212 114 L C 0.746 177.563 176.870 -0.088 0.000 1.091 114 L CA 0.807 55.496 54.840 -0.252 0.000 0.828 114 L CB 0.439 42.317 42.059 -0.302 0.000 0.973 114 L HN 0.270 nan 8.230 nan 0.000 0.461 115 T N -1.652 112.877 114.554 -0.043 0.000 2.907 115 T HA 0.257 4.609 4.350 0.003 0.000 0.344 115 T C -0.211 174.492 174.700 0.006 0.000 1.675 115 T CA -0.631 61.469 62.100 0.000 0.000 1.076 115 T CB 1.304 70.201 68.868 0.049 0.000 1.483 115 T HN 0.024 nan 8.240 nan 0.000 0.487 116 R N 0.990 121.476 120.500 -0.024 0.000 2.300 116 R HA 0.269 4.611 4.340 0.003 0.000 0.199 116 R C 2.337 178.575 176.300 -0.103 0.000 0.920 116 R CA 0.059 56.136 56.100 -0.039 0.000 1.046 116 R CB 0.034 30.311 30.300 -0.038 0.000 0.984 116 R HN 0.505 nan 8.270 nan 0.000 0.493 117 R N 0.246 120.633 120.500 -0.188 0.000 2.120 117 R HA -0.146 4.196 4.340 0.003 0.000 0.234 117 R C 0.408 176.329 176.300 -0.631 0.000 1.123 117 R CA 1.532 57.354 56.100 -0.464 0.000 0.975 117 R CB 0.094 29.980 30.300 -0.691 0.000 0.866 117 R HN 0.240 nan 8.270 nan 0.000 0.446 118 Y N 0.171 120.434 120.300 -0.061 0.000 2.636 118 Y HA 0.149 4.700 4.550 0.003 0.000 0.260 118 Y C 1.409 177.236 175.900 -0.121 0.000 1.177 118 Y CA -0.237 57.814 58.100 -0.082 0.000 1.209 118 Y CB 0.237 38.652 38.460 -0.075 0.000 1.166 118 Y HN 0.268 nan 8.280 nan 0.000 0.531 119 E N 1.230 121.412 120.200 -0.030 0.000 2.204 119 E HA -0.172 4.180 4.350 0.003 0.000 0.194 119 E C 0.941 177.459 176.600 -0.137 0.000 0.989 119 E CA 1.204 57.572 56.400 -0.052 0.000 0.824 119 E CB -0.065 29.626 29.700 -0.014 0.000 0.756 119 E HN 0.380 nan 8.360 nan 0.000 0.477 120 K N 0.393 120.725 120.400 -0.113 0.000 2.404 120 K HA 0.175 4.497 4.320 0.003 0.000 0.194 120 K C -0.055 176.441 176.600 -0.172 0.000 1.023 120 K CA -0.182 56.049 56.287 -0.093 0.000 1.094 120 K CB 0.594 33.087 32.500 -0.011 0.000 0.841 120 K HN 0.161 nan 8.250 nan 0.000 0.523 121 I N 1.901 122.334 120.570 -0.229 0.000 2.301 121 I HA 0.060 4.232 4.170 0.003 0.000 0.292 121 I C 0.775 176.718 176.117 -0.291 0.000 1.046 121 I CA 0.109 61.325 61.300 -0.141 0.000 1.282 121 I CB 0.450 38.458 38.000 0.013 0.000 1.409 121 I HN 0.199 nan 8.210 nan 0.000 0.484 122 H N 2.785 121.871 119.070 0.028 0.000 3.017 122 H HA 0.248 4.806 4.556 0.003 0.000 0.255 122 H C -0.265 175.083 175.328 0.033 0.000 0.990 122 H CA 0.051 56.118 56.048 0.031 0.000 1.205 122 H CB 1.651 31.427 29.762 0.022 0.000 1.460 122 H HN 0.535 nan 8.280 nan 0.000 0.478 123 D N -0.630 119.833 120.400 0.105 0.000 2.645 123 D HA 0.084 4.725 4.640 0.003 0.000 0.228 123 D C 0.880 177.164 176.300 -0.026 0.000 1.148 123 D CA -0.763 53.267 54.000 0.050 0.000 0.860 123 D CB 1.463 42.240 40.800 -0.038 0.000 1.548 123 D HN 0.014 nan 8.370 nan 0.000 0.460 124 Y N 0.311 120.592 120.300 -0.031 0.000 2.333 124 Y HA -0.082 4.470 4.550 0.003 0.000 0.290 124 Y C 1.850 177.633 175.900 -0.194 0.000 1.144 124 Y CA 1.607 59.623 58.100 -0.140 0.000 1.228 124 Y CB -1.299 37.027 38.460 -0.224 0.000 0.985 124 Y HN 0.318 nan 8.280 nan 0.000 0.542 125 T N -3.196 110.802 114.554 -0.928 0.000 3.051 125 T HA -0.124 4.227 4.350 0.003 0.000 0.269 125 T C 1.050 175.583 174.700 -0.279 0.000 1.127 125 T CA 1.113 62.834 62.100 -0.631 0.000 1.107 125 T CB -0.413 68.087 68.868 -0.613 0.000 0.898 125 T HN 0.390 nan 8.240 nan 0.000 0.517 126 D N 0.517 120.806 120.400 -0.185 0.000 2.347 126 D HA 0.127 4.769 4.640 0.003 0.000 0.213 126 D C 0.713 176.977 176.300 -0.060 0.000 0.985 126 D CA 0.408 54.356 54.000 -0.087 0.000 0.879 126 D CB -0.020 40.759 40.800 -0.036 0.000 0.919 126 D HN 0.375 nan 8.370 nan 0.000 0.526 127 M N 1.015 120.574 119.600 -0.069 0.000 2.255 127 M HA 0.269 4.751 4.480 0.003 0.000 0.336 127 M C -2.182 174.093 176.300 -0.042 0.000 1.135 127 M CA -2.291 52.992 55.300 -0.029 0.000 1.145 127 M CB -0.041 32.549 32.600 -0.016 0.000 1.473 127 M HN -0.327 nan 8.290 nan 0.000 0.462 128 P HA 0.019 nan 4.420 nan 0.000 0.265 128 P C 0.448 177.738 177.300 -0.016 0.000 1.193 128 P CA 0.195 63.287 63.100 -0.013 0.000 0.765 128 P CB 0.459 32.162 31.700 0.005 0.000 0.823 129 E N 2.987 123.175 120.200 -0.019 0.000 2.160 129 E HA -0.199 4.153 4.350 0.003 0.000 0.195 129 E C 1.461 178.075 176.600 0.022 0.000 0.991 129 E CA 1.211 57.604 56.400 -0.012 0.000 0.810 129 E CB -0.756 28.943 29.700 -0.002 0.000 0.742 129 E HN 0.373 nan 8.360 nan 0.000 0.466 130 I N 0.183 120.768 120.570 0.026 0.000 2.286 130 I HA -0.221 3.951 4.170 0.003 0.000 0.248 130 I C 1.894 178.048 176.117 0.062 0.000 1.115 130 I CA 1.609 62.935 61.300 0.042 0.000 1.392 130 I CB -0.758 37.258 38.000 0.027 0.000 1.065 130 I HN 0.087 nan 8.210 nan 0.000 0.418 131 T N 0.966 115.552 114.554 0.054 0.000 2.746 131 T HA -0.140 4.212 4.350 0.003 0.000 0.267 131 T C 1.987 176.758 174.700 0.119 0.000 1.039 131 T CA 1.739 63.885 62.100 0.075 0.000 1.142 131 T CB -0.355 68.550 68.868 0.061 0.000 0.866 131 T HN 0.306 nan 8.240 nan 0.000 0.444 132 L N 0.404 121.675 121.223 0.080 0.000 2.046 132 L HA -0.095 4.247 4.340 0.003 0.000 0.208 132 L C 2.643 179.710 176.870 0.328 0.000 1.077 132 L CA 1.421 56.333 54.840 0.120 0.000 0.747 132 L CB -0.504 41.454 42.059 -0.168 0.000 0.896 132 L HN 0.203 nan 8.230 nan 0.000 0.432 133 K N -0.152 120.384 120.400 0.227 0.000 2.103 133 K HA -0.221 4.101 4.320 0.003 0.000 0.207 133 K C 2.191 178.945 176.600 0.257 0.000 1.048 133 K CA 1.425 57.859 56.287 0.245 0.000 0.930 133 K CB -0.150 32.444 32.500 0.156 0.000 0.716 133 K HN 0.375 nan 8.250 nan 0.000 0.444 134 Q N 0.463 120.384 119.800 0.201 0.000 2.084 134 Q HA -0.122 4.220 4.340 0.003 0.000 0.202 134 Q C 2.148 178.308 176.000 0.267 0.000 0.978 134 Q CA 1.282 57.199 55.803 0.190 0.000 0.844 134 Q CB -0.111 28.697 28.738 0.116 0.000 0.898 134 Q HN 0.321 nan 8.270 nan 0.000 0.426 135 I N 0.521 121.275 120.570 0.307 0.000 2.179 135 I HA -0.283 3.889 4.170 0.003 0.000 0.242 135 I C 2.430 178.821 176.117 0.456 0.000 1.088 135 I CA 1.032 62.567 61.300 0.392 0.000 1.357 135 I CB -0.406 37.884 38.000 0.484 0.000 1.051 135 I HN 0.162 nan 8.210 nan 0.000 0.409 136 A N -0.161 122.909 122.820 0.416 0.000 1.908 136 A HA -0.303 4.019 4.320 0.003 0.000 0.218 136 A C 2.361 180.096 177.584 0.252 0.000 1.181 136 A CA 1.903 54.107 52.037 0.278 0.000 0.627 136 A CB -1.099 18.060 19.000 0.266 0.000 0.818 136 A HN 0.541 nan 8.150 nan 0.000 0.445 137 H N -1.940 117.256 119.070 0.209 0.000 2.357 137 H HA -0.151 4.406 4.556 0.003 0.000 0.301 137 H C 1.977 177.408 175.328 0.173 0.000 1.082 137 H CA 1.979 58.159 56.048 0.220 0.000 1.342 137 H CB -0.315 29.576 29.762 0.216 0.000 1.389 137 H HN 0.494 nan 8.280 nan 0.000 0.511 138 F N 0.796 120.773 119.950 0.044 0.000 2.069 138 F HA -0.239 4.290 4.527 0.003 0.000 0.298 138 F C 2.032 177.576 175.800 -0.426 0.000 1.113 138 F CA 1.678 59.511 58.000 -0.278 0.000 1.214 138 F CB -0.807 37.860 39.000 -0.556 0.000 0.978 138 F HN 0.026 nan 8.300 nan 0.000 0.474 139 F N 0.678 120.593 119.950 -0.058 0.000 2.293 139 F HA -0.080 4.449 4.527 0.003 0.000 0.300 139 F C 2.491 178.236 175.800 -0.092 0.000 1.086 139 F CA 1.469 59.399 58.000 -0.117 0.000 1.375 139 F CB -0.872 38.116 39.000 -0.020 0.000 1.045 139 F HN 0.125 nan 8.300 nan 0.000 0.516 140 E N -0.862 119.291 120.200 -0.078 0.000 2.106 140 E HA -0.180 4.172 4.350 0.003 0.000 0.192 140 E C 1.659 177.954 176.600 -0.509 0.000 0.984 140 E CA 1.223 57.429 56.400 -0.325 0.000 0.806 140 E CB 0.014 29.398 29.700 -0.527 0.000 0.750 140 E HN 0.445 nan 8.360 nan 0.000 0.458 141 H N -1.762 117.175 119.070 -0.221 0.000 2.885 141 H HA 0.003 4.561 4.556 0.003 0.000 0.260 141 H C 1.523 176.707 175.328 -0.241 0.000 0.985 141 H CA 0.623 56.520 56.048 -0.252 0.000 1.210 141 H CB 0.029 29.561 29.762 -0.383 0.000 1.466 141 H HN 0.407 nan 8.280 nan 0.000 0.493 142 Y N 1.483 121.472 120.300 -0.519 0.000 2.421 142 Y HA 0.061 4.613 4.550 0.003 0.000 0.292 142 Y C 1.369 177.068 175.900 -0.334 0.000 1.136 142 Y CA 0.551 58.288 58.100 -0.605 0.000 1.255 142 Y CB -0.063 37.637 38.460 -1.268 0.000 0.991 142 Y HN -0.162 nan 8.280 nan 0.000 0.552 143 K N 0.669 120.683 120.400 -0.643 0.000 2.469 143 K HA -0.004 4.318 4.320 0.003 0.000 0.201 143 K C 0.381 176.844 176.600 -0.228 0.000 1.028 143 K CA 0.188 56.168 56.287 -0.512 0.000 1.170 143 K CB 0.098 32.258 32.500 -0.568 0.000 0.874 143 K HN 0.305 nan 8.250 nan 0.000 0.507 144 D N 1.087 121.404 120.400 -0.139 0.000 2.218 144 D HA -0.105 4.537 4.640 0.003 0.000 0.204 144 D C 1.329 177.610 176.300 -0.032 0.000 0.976 144 D CA 1.003 54.977 54.000 -0.043 0.000 0.853 144 D CB 0.212 41.023 40.800 0.019 0.000 0.939 144 D HN 0.226 nan 8.370 nan 0.000 0.481 145 L N 0.450 121.648 121.223 -0.041 0.000 2.591 145 L HA 0.086 4.428 4.340 0.003 0.000 0.228 145 L C 0.463 177.319 176.870 -0.023 0.000 1.133 145 L CA 0.202 55.032 54.840 -0.017 0.000 0.880 145 L CB 0.024 42.088 42.059 0.007 0.000 1.033 145 L HN -0.201 nan 8.230 nan 0.000 0.450 146 E N 2.183 122.354 120.200 -0.047 0.000 2.283 146 E HA 0.259 4.610 4.350 0.003 0.000 0.278 146 E C -2.163 174.417 176.600 -0.032 0.000 1.027 146 E CA -2.312 54.060 56.400 -0.047 0.000 0.843 146 E CB 0.766 30.414 29.700 -0.087 0.000 1.062 146 E HN -0.058 nan 8.360 nan 0.000 0.401 147 P HA 0.048 nan 4.420 nan 0.000 0.271 147 P C 0.639 177.943 177.300 0.006 0.000 1.226 147 P CA 0.304 63.401 63.100 -0.005 0.000 0.765 147 P CB 0.562 32.257 31.700 -0.008 0.000 0.835 148 G N 2.904 111.727 108.800 0.039 0.000 2.184 148 G HA2 -0.250 3.711 3.960 0.003 0.000 0.264 148 G HA3 -0.250 3.711 3.960 0.003 0.000 0.264 148 G C 0.098 175.053 174.900 0.092 0.000 0.975 148 G CA -0.059 45.093 45.100 0.086 0.000 0.642 148 G HN 0.588 nan 8.290 nan 0.000 0.536 149 K N 0.772 121.181 120.400 0.014 0.000 2.227 149 K HA 0.468 4.790 4.320 0.003 0.000 0.280 149 K C 0.353 176.965 176.600 0.019 0.000 1.041 149 K CA -0.279 55.954 56.287 -0.090 0.000 0.905 149 K CB 0.938 33.349 32.500 -0.147 0.000 1.068 149 K HN 0.519 nan 8.250 nan 0.000 0.470 150 W N 0.863 122.123 121.300 -0.066 0.000 2.975 150 W HA 0.662 5.325 4.660 0.004 0.000 0.342 150 W C -1.533 174.940 176.519 -0.076 0.000 1.168 150 W CA -1.065 56.238 57.345 -0.070 0.000 1.141 150 W CB 0.527 29.956 29.460 -0.052 0.000 1.445 150 W HN 0.078 nan 8.180 nan 0.000 0.560 151 V N 1.248 121.274 119.914 0.186 0.000 2.777 151 V HA 0.637 4.759 4.120 0.003 0.000 0.306 151 V C -0.286 175.912 176.094 0.173 0.000 1.112 151 V CA -0.851 61.457 62.300 0.014 0.000 0.917 151 V CB 0.969 32.740 31.823 -0.086 0.000 1.018 151 V HN 0.770 nan 8.190 nan 0.000 0.426 152 K N 4.304 124.828 120.400 0.206 0.000 2.292 152 K HA 0.834 5.156 4.320 0.003 0.000 0.257 152 K C -0.869 175.740 176.600 0.016 0.000 0.940 152 K CA -0.635 55.730 56.287 0.130 0.000 0.811 152 K CB 1.620 34.242 32.500 0.202 0.000 1.120 152 K HN 0.566 nan 8.250 nan 0.000 0.428 153 I N 3.128 123.678 120.570 -0.033 0.000 2.371 153 I HA 0.383 4.554 4.170 0.003 0.000 0.290 153 I C 1.126 177.186 176.117 -0.096 0.000 1.028 153 I CA -0.425 60.811 61.300 -0.106 0.000 1.345 153 I CB 0.733 38.668 38.000 -0.108 0.000 1.407 153 I HN 0.852 nan 8.210 nan 0.000 0.501 154 G N 5.489 114.199 108.800 -0.150 0.000 2.606 154 G HA2 0.263 4.225 3.960 0.003 0.000 0.262 154 G HA3 0.263 4.225 3.960 0.003 0.000 0.262 154 G C -0.538 174.272 174.900 -0.149 0.000 1.394 154 G CA -0.455 44.574 45.100 -0.118 0.000 1.044 154 G HN 0.505 nan 8.290 nan 0.000 0.553 155 D N 0.034 120.376 120.400 -0.096 0.000 2.351 155 D HA 0.146 4.787 4.640 0.003 0.000 0.251 155 D C -0.305 175.939 176.300 -0.092 0.000 1.137 155 D CA 0.169 54.152 54.000 -0.028 0.000 0.879 155 D CB 0.829 41.626 40.800 -0.005 0.000 1.181 155 D HN 0.192 nan 8.370 nan 0.000 0.448 156 W N 1.160 122.337 121.300 -0.206 0.000 2.170 156 W HA 0.317 4.979 4.660 0.003 0.000 0.342 156 W C 1.290 177.599 176.519 -0.350 0.000 1.294 156 W CA -0.171 56.932 57.345 -0.403 0.000 1.246 156 W CB 0.564 29.516 29.460 -0.847 0.000 1.156 156 W HN 0.264 nan 8.180 nan 0.000 0.572 157 G N 2.330 111.096 108.800 -0.056 0.000 2.348 157 G HA2 0.356 4.318 3.960 0.003 0.000 0.312 157 G HA3 0.356 4.318 3.960 0.003 0.000 0.312 157 G C -0.557 174.478 174.900 0.225 0.000 1.126 157 G CA -0.745 44.377 45.100 0.037 0.000 0.865 157 G HN 0.501 nan 8.290 nan 0.000 0.474 158 D N -0.082 120.528 120.400 0.351 0.000 2.398 158 D HA 0.047 4.689 4.640 0.003 0.000 0.264 158 D C 1.474 177.971 176.300 0.328 0.000 1.263 158 D CA -0.254 54.009 54.000 0.439 0.000 1.037 158 D CB 0.478 41.471 40.800 0.322 0.000 1.101 158 D HN 0.557 nan 8.370 nan 0.000 0.551 159 E N -0.792 119.560 120.200 0.253 0.000 2.204 159 E HA -0.197 4.155 4.350 0.003 0.000 0.194 159 E C 0.784 177.477 176.600 0.154 0.000 0.989 159 E CA 0.938 57.450 56.400 0.187 0.000 0.824 159 E CB -0.222 29.569 29.700 0.152 0.000 0.756 159 E HN 0.337 nan 8.360 nan 0.000 0.477 160 D N 0.526 121.021 120.400 0.159 0.000 2.097 160 D HA -0.169 4.473 4.640 0.003 0.000 0.197 160 D C 1.705 178.099 176.300 0.157 0.000 0.984 160 D CA 1.026 55.107 54.000 0.136 0.000 0.826 160 D CB -0.495 40.383 40.800 0.130 0.000 0.973 160 D HN 0.239 nan 8.370 nan 0.000 0.460 161 Y N 1.960 122.320 120.300 0.100 0.000 2.165 161 Y HA -0.238 4.314 4.550 0.003 0.000 0.286 161 Y C 2.271 178.244 175.900 0.122 0.000 1.155 161 Y CA 1.617 59.778 58.100 0.101 0.000 1.164 161 Y CB -0.427 38.081 38.460 0.079 0.000 0.978 161 Y HN -0.051 nan 8.280 nan 0.000 0.513 162 A N 0.355 123.199 122.820 0.040 0.000 1.902 162 A HA -0.192 4.130 4.320 0.003 0.000 0.217 162 A C 2.326 179.921 177.584 0.017 0.000 1.181 162 A CA 1.828 53.864 52.037 -0.001 0.000 0.623 162 A CB -0.608 18.445 19.000 0.088 0.000 0.818 162 A HN 0.528 nan 8.150 nan 0.000 0.443 163 R N -0.395 120.125 120.500 0.033 0.000 2.081 163 R HA -0.129 4.213 4.340 0.003 0.000 0.235 163 R C 2.407 178.705 176.300 -0.003 0.000 1.131 163 R CA 1.628 57.745 56.100 0.029 0.000 0.960 163 R CB -0.297 30.027 30.300 0.040 0.000 0.856 163 R HN 0.650 nan 8.270 nan 0.000 0.436 164 K N 0.473 120.851 120.400 -0.037 0.000 2.026 164 K HA -0.191 4.131 4.320 0.003 0.000 0.208 164 K C 1.947 178.490 176.600 -0.095 0.000 1.048 164 K CA 1.425 57.677 56.287 -0.058 0.000 0.929 164 K CB -0.242 32.233 32.500 -0.042 0.000 0.713 164 K HN 0.054 nan 8.250 nan 0.000 0.439 165 F N 1.881 121.606 119.950 -0.374 0.000 2.091 165 F HA -0.228 4.301 4.527 0.003 0.000 0.299 165 F C 1.875 177.576 175.800 -0.165 0.000 1.103 165 F CA 1.736 59.530 58.000 -0.343 0.000 1.228 165 F CB -0.156 38.548 39.000 -0.493 0.000 0.984 165 F HN -0.004 nan 8.300 nan 0.000 0.477 166 I N -0.833 119.748 120.570 0.019 0.000 2.179 166 I HA -0.297 3.875 4.170 0.003 0.000 0.242 166 I C 2.278 178.342 176.117 -0.088 0.000 1.088 166 I CA 1.171 62.454 61.300 -0.028 0.000 1.357 166 I CB -0.630 37.398 38.000 0.047 0.000 1.051 166 I HN -0.026 nan 8.210 nan 0.000 0.409 167 V N 0.669 120.544 119.914 -0.064 0.000 2.332 167 V HA -0.294 3.828 4.120 0.003 0.000 0.248 167 V C 2.349 178.389 176.094 -0.091 0.000 1.055 167 V CA 1.942 64.207 62.300 -0.059 0.000 1.038 167 V CB -0.660 31.142 31.823 -0.035 0.000 0.651 167 V HN 0.443 nan 8.190 nan 0.000 0.450 168 E N 0.060 120.179 120.200 -0.136 0.000 2.110 168 E HA -0.197 4.155 4.350 0.003 0.000 0.193 168 E C 2.284 178.771 176.600 -0.188 0.000 0.988 168 E CA 1.324 57.630 56.400 -0.156 0.000 0.804 168 E CB -0.295 29.294 29.700 -0.186 0.000 0.745 168 E HN 0.625 nan 8.360 nan 0.000 0.458 169 A N 0.847 123.508 122.820 -0.265 0.000 1.929 169 A HA -0.098 4.224 4.320 0.003 0.000 0.216 169 A C 2.110 179.626 177.584 -0.114 0.000 1.176 169 A CA 0.686 52.585 52.037 -0.231 0.000 0.628 169 A CB -0.378 18.436 19.000 -0.310 0.000 0.816 169 A HN 0.115 nan 8.150 nan 0.000 0.444 170 I N -0.267 120.253 120.570 -0.084 0.000 2.179 170 I HA -0.220 3.952 4.170 0.003 0.000 0.242 170 I C 2.467 178.564 176.117 -0.033 0.000 1.088 170 I CA 1.256 62.536 61.300 -0.035 0.000 1.357 170 I CB -0.321 37.665 38.000 -0.023 0.000 1.051 170 I HN 0.266 nan 8.210 nan 0.000 0.409 171 E N 0.625 120.798 120.200 -0.046 0.000 2.051 171 E HA -0.238 4.114 4.350 0.003 0.000 0.192 171 E C 2.190 178.766 176.600 -0.039 0.000 0.991 171 E CA 1.073 57.449 56.400 -0.039 0.000 0.799 171 E CB -0.435 29.240 29.700 -0.041 0.000 0.748 171 E HN 0.380 nan 8.360 nan 0.000 0.449 172 R N 0.383 120.849 120.500 -0.056 0.000 2.127 172 R HA -0.115 4.227 4.340 0.003 0.000 0.238 172 R C 2.068 178.347 176.300 -0.034 0.000 1.134 172 R CA 1.320 57.389 56.100 -0.052 0.000 0.975 172 R CB -0.135 30.119 30.300 -0.078 0.000 0.865 172 R HN 0.136 nan 8.270 nan 0.000 0.447 173 A N 0.744 123.549 122.820 -0.026 0.000 2.119 173 A HA -0.031 4.290 4.320 0.003 0.000 0.217 173 A C 0.630 178.214 177.584 0.000 0.000 1.153 173 A CA 0.640 52.675 52.037 -0.003 0.000 0.692 173 A CB -0.053 18.961 19.000 0.024 0.000 0.799 173 A HN 0.221 nan 8.150 nan 0.000 0.458 174 K N 0.000 120.395 120.400 -0.009 0.000 2.780 174 K HA 0.000 4.322 4.320 0.003 0.000 0.191 174 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 174 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543