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 1kof_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 0.000 174.689 174.700 -0.018 0.000 1.109 3 T CA 0.000 62.105 62.100 0.009 0.000 1.349 3 T CB 0.000 68.906 68.868 0.063 0.000 0.612 4 T N 4.185 118.731 114.554 -0.013 0.000 2.775 4 T HA 0.303 4.656 4.350 0.005 0.000 0.287 4 T C -0.059 174.414 174.700 -0.379 0.000 0.909 4 T CA -0.168 61.839 62.100 -0.155 0.000 1.081 4 T CB 0.068 68.774 68.868 -0.269 0.000 0.891 4 T HN 0.300 nan 8.240 nan 0.000 0.544 5 N N 2.876 121.403 118.700 -0.288 0.000 2.406 5 N HA -0.012 4.731 4.740 0.005 0.000 0.269 5 N C 0.433 175.818 175.510 -0.209 0.000 1.210 5 N CA 0.023 52.905 53.050 -0.280 0.000 0.966 5 N CB 0.295 38.499 38.487 -0.473 0.000 1.293 5 N HN 0.574 nan 8.380 nan 0.000 0.491 6 H N 0.878 119.925 119.070 -0.037 0.000 2.572 6 H HA 0.088 4.647 4.556 0.006 0.000 0.278 6 H C 0.199 175.558 175.328 0.051 0.000 1.050 6 H CA 0.247 56.302 56.048 0.012 0.000 1.168 6 H CB 0.544 30.315 29.762 0.016 0.000 1.316 6 H HN 0.488 nan 8.280 nan 0.000 0.610 7 D N -0.827 119.650 120.400 0.128 0.000 2.469 7 D HA 0.036 4.679 4.640 0.005 0.000 0.213 7 D C -0.023 176.465 176.300 0.314 0.000 1.135 7 D CA 0.167 54.279 54.000 0.185 0.000 0.834 7 D CB 0.686 41.575 40.800 0.149 0.000 1.009 7 D HN 0.538 nan 8.370 nan 0.000 0.507 8 H N -0.582 118.524 119.070 0.061 0.000 2.492 8 H HA 0.404 4.963 4.556 0.006 0.000 0.345 8 H C -0.825 174.539 175.328 0.059 0.000 1.136 8 H CA -0.555 55.525 56.048 0.053 0.000 1.202 8 H CB 1.935 31.700 29.762 0.004 0.000 1.524 8 H HN -0.037 nan 8.280 nan 0.000 0.506 9 H N 1.353 120.447 119.070 0.040 0.000 2.768 9 H HA 0.423 4.982 4.556 0.005 0.000 0.371 9 H C -1.065 174.132 175.328 -0.219 0.000 1.151 9 H CA -0.571 55.397 56.048 -0.134 0.000 1.165 9 H CB 1.271 30.897 29.762 -0.226 0.000 1.722 9 H HN 0.428 nan 8.280 nan 0.000 0.543 10 I N 3.970 124.273 120.570 -0.444 0.000 2.433 10 I HA 0.239 4.412 4.170 0.005 0.000 0.292 10 I C -1.071 174.773 176.117 -0.455 0.000 1.001 10 I CA -0.694 60.420 61.300 -0.308 0.000 1.119 10 I CB 1.238 39.068 38.000 -0.283 0.000 1.289 10 I HN 0.478 nan 8.210 nan 0.000 0.438 11 Y N 4.715 125.001 120.300 -0.024 0.000 2.352 11 Y HA 0.513 5.065 4.550 0.004 0.000 0.339 11 Y C -0.108 175.733 175.900 -0.099 0.000 0.992 11 Y CA -0.989 57.090 58.100 -0.035 0.000 1.100 11 Y CB 1.870 40.359 38.460 0.048 0.000 1.192 11 Y HN 0.174 nan 8.280 nan 0.000 0.458 12 V N 5.237 125.095 119.914 -0.093 0.000 2.350 12 V HA 0.192 4.315 4.120 0.005 0.000 0.276 12 V C -0.171 175.993 176.094 0.118 0.000 1.028 12 V CA -0.837 61.420 62.300 -0.072 0.000 0.860 12 V CB 1.041 32.679 31.823 -0.308 0.000 0.990 12 V HN 0.563 nan 8.190 nan 0.000 0.453 13 L N 7.001 128.312 121.223 0.148 0.000 2.407 13 L HA 0.366 4.709 4.340 0.005 0.000 0.282 13 L C 0.211 177.202 176.870 0.202 0.000 1.110 13 L CA 0.624 55.573 54.840 0.181 0.000 0.863 13 L CB 0.482 42.636 42.059 0.158 0.000 1.207 13 L HN 0.778 nan 8.230 nan 0.000 0.454 14 M N 1.923 121.677 119.600 0.257 0.000 2.753 14 M HA 0.964 5.447 4.480 0.005 0.000 0.299 14 M C 0.344 176.793 176.300 0.249 0.000 1.219 14 M CA -0.457 54.982 55.300 0.232 0.000 0.900 14 M CB 2.185 34.911 32.600 0.211 0.000 1.628 14 M HN 0.433 nan 8.290 nan 0.000 0.502 15 G N -0.207 108.701 108.800 0.179 0.000 2.353 15 G HA2 0.278 4.241 3.960 0.005 0.000 0.424 15 G HA3 0.278 4.241 3.960 0.005 0.000 0.424 15 G C -1.013 173.954 174.900 0.111 0.000 1.320 15 G CA -0.597 44.647 45.100 0.240 0.000 0.995 15 G HN 1.543 nan 8.290 nan 0.000 0.580 16 V N -1.405 118.548 119.914 0.065 0.000 3.133 16 V HA 0.782 4.905 4.120 0.005 0.000 0.305 16 V C 1.248 177.380 176.094 0.063 0.000 1.084 16 V CA 0.325 62.630 62.300 0.009 0.000 1.089 16 V CB 1.432 33.189 31.823 -0.110 0.000 1.073 16 V HN 1.907 nan 8.190 nan 0.000 0.477 17 S N 2.019 117.761 115.700 0.070 0.000 2.466 17 S HA 0.495 4.968 4.470 0.005 0.000 0.286 17 S C 1.087 175.737 174.600 0.083 0.000 1.221 17 S CA 0.706 58.951 58.200 0.075 0.000 1.091 17 S CB -0.699 62.544 63.200 0.073 0.000 0.956 17 S HN 2.275 nan 8.310 nan 0.000 0.501 18 G N 2.942 111.781 108.800 0.065 0.000 2.480 18 G HA2 -0.227 3.736 3.960 0.005 0.000 0.193 18 G HA3 -0.227 3.736 3.960 0.005 0.000 0.193 18 G C 0.803 175.727 174.900 0.039 0.000 1.004 18 G CA 0.230 45.361 45.100 0.053 0.000 0.696 18 G HN 1.172 nan 8.290 nan 0.000 0.478 19 S N 0.606 116.338 115.700 0.054 0.000 2.660 19 S HA 0.430 4.903 4.470 0.005 0.000 0.223 19 S C 1.858 176.476 174.600 0.031 0.000 0.963 19 S CA 1.258 59.484 58.200 0.044 0.000 0.932 19 S CB 0.205 63.442 63.200 0.061 0.000 0.775 19 S HN 2.311 nan 8.310 nan 0.000 0.531 20 G N 1.377 110.195 108.800 0.029 0.000 2.131 20 G HA2 -0.235 3.728 3.960 0.005 0.000 0.201 20 G HA3 -0.235 3.728 3.960 0.005 0.000 0.201 20 G C 0.659 175.579 174.900 0.034 0.000 1.000 20 G CA 0.219 45.331 45.100 0.019 0.000 0.680 20 G HN 0.473 nan 8.290 nan 0.000 0.514 21 K N 0.200 120.635 120.400 0.059 0.000 2.009 21 K HA -0.037 4.287 4.320 0.005 0.000 0.210 21 K C 2.608 179.261 176.600 0.089 0.000 1.049 21 K CA 1.741 58.080 56.287 0.086 0.000 0.929 21 K CB -0.254 32.309 32.500 0.106 0.000 0.714 21 K HN 0.298 nan 8.250 nan 0.000 0.440 22 S N 0.312 116.059 115.700 0.078 0.000 2.371 22 S HA -0.041 4.433 4.470 0.005 0.000 0.224 22 S C 2.027 176.618 174.600 -0.015 0.000 1.029 22 S CA 0.980 59.232 58.200 0.087 0.000 0.978 22 S CB -0.064 63.194 63.200 0.097 0.000 0.833 22 S HN 0.416 nan 8.310 nan 0.000 0.466 23 A N 0.947 123.755 122.820 -0.020 0.000 1.898 23 A HA -0.019 4.304 4.320 0.005 0.000 0.216 23 A C 2.267 179.808 177.584 -0.073 0.000 1.181 23 A CA 1.387 53.391 52.037 -0.054 0.000 0.620 23 A CB -0.828 18.151 19.000 -0.035 0.000 0.819 23 A HN 0.344 nan 8.150 nan 0.000 0.442 24 V N -0.184 119.705 119.914 -0.042 0.000 2.427 24 V HA -0.195 3.928 4.120 0.005 0.000 0.248 24 V C 2.991 179.042 176.094 -0.071 0.000 1.051 24 V CA 1.819 64.092 62.300 -0.044 0.000 1.048 24 V CB -1.091 30.724 31.823 -0.013 0.000 0.666 24 V HN 0.595 nan 8.190 nan 0.000 0.456 25 A N -0.494 122.287 122.820 -0.064 0.000 2.015 25 A HA -0.144 4.179 4.320 0.005 0.000 0.219 25 A C 2.454 179.809 177.584 -0.381 0.000 1.163 25 A CA 1.849 53.831 52.037 -0.092 0.000 0.646 25 A CB -0.492 18.593 19.000 0.142 0.000 0.806 25 A HN 0.503 nan 8.150 nan 0.000 0.448 26 S N -0.134 115.264 115.700 -0.504 0.000 2.368 26 S HA -0.120 4.353 4.470 0.005 0.000 0.225 26 S C 1.888 176.323 174.600 -0.275 0.000 1.030 26 S CA 1.274 59.138 58.200 -0.560 0.000 0.999 26 S CB -0.208 62.748 63.200 -0.406 0.000 0.844 26 S HN 0.575 nan 8.310 nan 0.000 0.459 27 E N 0.970 121.067 120.200 -0.172 0.000 2.072 27 E HA -0.027 4.326 4.350 0.005 0.000 0.190 27 E C 2.252 178.820 176.600 -0.054 0.000 0.982 27 E CA 0.702 57.057 56.400 -0.073 0.000 0.803 27 E CB -0.448 29.216 29.700 -0.061 0.000 0.755 27 E HN 0.353 nan 8.360 nan 0.000 0.453 28 V N 1.298 121.162 119.914 -0.083 0.000 2.720 28 V HA -0.193 3.930 4.120 0.005 0.000 0.256 28 V C 2.249 178.304 176.094 -0.065 0.000 1.082 28 V CA 1.630 63.887 62.300 -0.070 0.000 1.101 28 V CB -0.781 31.002 31.823 -0.065 0.000 0.693 28 V HN 0.197 nan 8.190 nan 0.000 0.479 29 A N -1.212 121.558 122.820 -0.083 0.000 1.911 29 A HA -0.087 4.236 4.320 0.005 0.000 0.212 29 A C 2.197 179.740 177.584 -0.069 0.000 1.189 29 A CA 1.019 53.028 52.037 -0.046 0.000 0.639 29 A CB -0.710 18.256 19.000 -0.057 0.000 0.839 29 A HN 0.626 nan 8.150 nan 0.000 0.449 30 H N 0.032 118.984 119.070 -0.196 0.000 2.253 30 H HA -0.168 4.392 4.556 0.007 0.000 0.296 30 H C 2.094 177.208 175.328 -0.357 0.000 1.074 30 H CA 2.207 58.106 56.048 -0.247 0.000 1.263 30 H CB -0.047 29.601 29.762 -0.191 0.000 1.363 30 H HN 0.556 nan 8.280 nan 0.000 0.489 31 Q N 0.011 119.648 119.800 -0.271 0.000 2.226 31 Q HA -0.058 4.286 4.340 0.005 0.000 0.204 31 Q C 2.331 178.196 176.000 -0.226 0.000 0.975 31 Q CA 0.877 56.499 55.803 -0.302 0.000 0.866 31 Q CB 0.228 28.895 28.738 -0.118 0.000 0.915 31 Q HN 0.504 nan 8.270 nan 0.000 0.440 32 L N -0.768 120.361 121.223 -0.156 0.000 2.592 32 L HA 0.088 4.431 4.340 0.005 0.000 0.227 32 L C -0.342 176.547 176.870 0.031 0.000 1.127 32 L CA 0.127 54.941 54.840 -0.042 0.000 0.884 32 L CB -0.297 41.747 42.059 -0.025 0.000 1.065 32 L HN 0.385 nan 8.230 nan 0.000 0.457 33 H N -0.226 118.809 119.070 -0.059 0.000 2.677 33 H HA -0.117 4.442 4.556 0.004 0.000 0.321 33 H C 0.163 175.486 175.328 -0.007 0.000 1.171 33 H CA 0.396 56.420 56.048 -0.040 0.000 1.139 33 H CB -0.880 28.850 29.762 -0.054 0.000 1.515 33 H HN 0.530 nan 8.280 nan 0.000 0.423 34 A N 0.051 122.914 122.820 0.071 0.000 2.530 34 A HA 0.904 5.227 4.320 0.005 0.000 0.288 34 A C -0.286 177.362 177.584 0.107 0.000 1.172 34 A CA -0.293 51.792 52.037 0.081 0.000 0.733 34 A CB 1.191 20.235 19.000 0.074 0.000 1.320 34 A HN 0.676 nan 8.150 nan 0.000 0.419 35 A N -0.188 122.698 122.820 0.109 0.000 2.401 35 A HA 0.596 4.919 4.320 0.005 0.000 0.259 35 A C -0.806 176.900 177.584 0.205 0.000 1.103 35 A CA 0.016 52.132 52.037 0.131 0.000 0.789 35 A CB -0.244 18.802 19.000 0.077 0.000 1.035 35 A HN 1.658 nan 8.150 nan 0.000 0.491 36 F N 3.202 123.177 119.950 0.041 0.000 2.536 36 F HA 0.585 5.110 4.527 -0.003 0.000 0.322 36 F C -1.465 174.362 175.800 0.045 0.000 1.144 36 F CA -1.294 56.730 58.000 0.039 0.000 0.924 36 F CB 1.710 40.734 39.000 0.040 0.000 1.181 36 F HN 0.465 nan 8.300 nan 0.000 0.438 37 L N 6.553 127.360 121.223 -0.694 0.000 2.325 37 L HA 0.484 4.827 4.340 0.005 0.000 0.281 37 L C -1.207 175.104 176.870 -0.931 0.000 1.004 37 L CA -0.320 54.125 54.840 -0.657 0.000 0.823 37 L CB 1.178 43.074 42.059 -0.271 0.000 1.236 37 L HN 0.659 nan 8.230 nan 0.000 0.415 38 D N 3.050 122.888 120.400 -0.937 0.000 2.295 38 D HA 0.301 4.944 4.640 0.005 0.000 0.248 38 D C 1.060 177.033 176.300 -0.546 0.000 1.154 38 D CA 0.160 53.725 54.000 -0.726 0.000 0.857 38 D CB 1.947 42.284 40.800 -0.772 0.000 1.117 38 D HN 0.755 nan 8.370 nan 0.000 0.468 39 G N 3.268 111.905 108.800 -0.272 0.000 2.776 39 G HA2 -0.179 3.784 3.960 0.005 0.000 0.209 39 G HA3 -0.179 3.784 3.960 0.005 0.000 0.209 39 G C 1.079 176.079 174.900 0.167 0.000 1.145 39 G CA -0.015 45.061 45.100 -0.040 0.000 0.791 39 G HN 0.462 nan 8.290 nan 0.000 0.530 40 D N 0.680 121.029 120.400 -0.085 0.000 2.144 40 D HA -0.083 4.561 4.640 0.005 0.000 0.199 40 D C 1.885 178.396 176.300 0.352 0.000 0.984 40 D CA 0.589 54.658 54.000 0.115 0.000 0.834 40 D CB -0.330 40.438 40.800 -0.055 0.000 0.955 40 D HN 0.513 nan 8.370 nan 0.000 0.465 41 F N -0.130 119.923 119.950 0.172 0.000 2.722 41 F HA 0.011 4.545 4.527 0.012 0.000 0.298 41 F C 1.298 177.176 175.800 0.130 0.000 1.175 41 F CA -0.108 57.964 58.000 0.120 0.000 1.462 41 F CB 0.039 39.075 39.000 0.060 0.000 1.111 41 F HN -0.059 nan 8.300 nan 0.000 0.592 42 L N -0.724 120.716 121.223 0.360 0.000 2.872 42 L HA 0.162 4.505 4.340 0.005 0.000 0.245 42 L C -0.356 176.692 176.870 0.295 0.000 1.211 42 L CA -0.216 54.784 54.840 0.267 0.000 1.013 42 L CB -0.594 41.558 42.059 0.155 0.000 1.326 42 L HN 0.028 nan 8.230 nan 0.000 0.525 43 H N 1.328 120.534 119.070 0.226 0.000 2.646 43 H HA 0.178 4.736 4.556 0.004 0.000 0.325 43 H C -1.990 173.376 175.328 0.064 0.000 1.075 43 H CA -1.243 54.834 56.048 0.049 0.000 1.421 43 H CB 0.687 30.339 29.762 -0.182 0.000 1.461 43 H HN -0.055 nan 8.280 nan 0.000 0.525 44 P HA -0.053 nan 4.420 nan 0.000 0.265 44 P C 0.813 178.163 177.300 0.082 0.000 1.193 44 P CA 0.017 63.181 63.100 0.107 0.000 0.765 44 P CB 0.642 32.396 31.700 0.090 0.000 0.823 45 R N 3.259 123.795 120.500 0.059 0.000 2.228 45 R HA -0.298 4.045 4.340 0.005 0.000 0.264 45 R C 1.713 178.028 176.300 0.025 0.000 1.179 45 R CA 1.970 58.092 56.100 0.037 0.000 0.998 45 R CB -0.079 30.238 30.300 0.027 0.000 0.885 45 R HN 0.415 nan 8.270 nan 0.000 0.466 46 R N -0.261 120.257 120.500 0.030 0.000 2.073 46 R HA -0.054 4.289 4.340 0.005 0.000 0.234 46 R C 2.078 178.382 176.300 0.007 0.000 1.134 46 R CA 1.744 57.855 56.100 0.019 0.000 0.952 46 R CB -0.436 29.880 30.300 0.026 0.000 0.850 46 R HN 0.280 nan 8.270 nan 0.000 0.433 47 N N 0.556 119.267 118.700 0.018 0.000 2.120 47 N HA -0.107 4.636 4.740 0.005 0.000 0.188 47 N C 1.590 177.049 175.510 -0.085 0.000 1.024 47 N CA 1.035 54.069 53.050 -0.028 0.000 0.852 47 N CB -0.205 38.302 38.487 0.033 0.000 1.003 47 N HN 0.066 nan 8.380 nan 0.000 0.424 48 I N 1.671 122.211 120.570 -0.050 0.000 2.264 48 I HA -0.191 3.982 4.170 0.005 0.000 0.248 48 I C 1.968 178.053 176.117 -0.053 0.000 1.111 48 I CA 1.236 62.499 61.300 -0.062 0.000 1.382 48 I CB -0.953 37.037 38.000 -0.018 0.000 1.060 48 I HN 0.233 nan 8.210 nan 0.000 0.418 49 E N 0.354 120.534 120.200 -0.032 0.000 2.076 49 E HA -0.187 4.166 4.350 0.005 0.000 0.190 49 E C 2.163 178.743 176.600 -0.032 0.000 0.979 49 E CA 0.606 56.991 56.400 -0.025 0.000 0.807 49 E CB -0.160 29.533 29.700 -0.012 0.000 0.761 49 E HN 0.455 nan 8.360 nan 0.000 0.454 50 K N 0.476 120.854 120.400 -0.037 0.000 2.097 50 K HA -0.068 4.255 4.320 0.005 0.000 0.206 50 K C 2.186 178.754 176.600 -0.054 0.000 1.049 50 K CA 0.990 57.253 56.287 -0.039 0.000 0.933 50 K CB 0.010 32.486 32.500 -0.039 0.000 0.717 50 K HN 0.022 nan 8.250 nan 0.000 0.442 51 M N -0.423 119.127 119.600 -0.083 0.000 2.200 51 M HA -0.097 4.386 4.480 0.005 0.000 0.265 51 M C 2.130 178.393 176.300 -0.062 0.000 1.066 51 M CA 1.404 56.646 55.300 -0.096 0.000 1.127 51 M CB 0.018 32.524 32.600 -0.156 0.000 1.379 51 M HN 0.238 nan 8.290 nan 0.000 0.420 52 A N 0.009 122.799 122.820 -0.051 0.000 1.897 52 A HA -0.135 4.188 4.320 0.005 0.000 0.215 52 A C 2.191 179.761 177.584 -0.023 0.000 1.181 52 A CA 1.855 53.872 52.037 -0.033 0.000 0.620 52 A CB -0.959 18.025 19.000 -0.027 0.000 0.821 52 A HN 0.560 nan 8.150 nan 0.000 0.443 53 S N -1.686 114.001 115.700 -0.023 0.000 2.500 53 S HA 0.248 4.721 4.470 0.005 0.000 0.239 53 S C 1.579 176.169 174.600 -0.016 0.000 0.989 53 S CA 1.395 59.585 58.200 -0.016 0.000 0.951 53 S CB -0.462 62.729 63.200 -0.015 0.000 0.759 53 S HN 1.942 nan 8.310 nan 0.000 0.523 54 G N 0.448 109.235 108.800 -0.021 0.000 2.213 54 G HA2 -0.207 3.756 3.960 0.005 0.000 0.226 54 G HA3 -0.207 3.756 3.960 0.005 0.000 0.226 54 G C -0.195 174.693 174.900 -0.020 0.000 0.992 54 G CA -0.033 45.056 45.100 -0.018 0.000 0.632 54 G HN 0.544 nan 8.290 nan 0.000 0.511 55 E N 2.020 122.207 120.200 -0.022 0.000 2.360 55 E HA 0.297 4.650 4.350 0.005 0.000 0.269 55 E C -2.078 174.504 176.600 -0.030 0.000 1.022 55 E CA -1.390 54.998 56.400 -0.019 0.000 0.887 55 E CB 0.921 30.612 29.700 -0.015 0.000 0.990 55 E HN 0.209 nan 8.360 nan 0.000 0.426 56 P HA 0.008 nan 4.420 nan 0.000 0.271 56 P C -0.268 177.012 177.300 -0.033 0.000 1.238 56 P CA 0.127 63.210 63.100 -0.028 0.000 0.794 56 P CB 0.527 32.223 31.700 -0.006 0.000 0.959 57 L N 1.269 122.467 121.223 -0.043 0.000 2.334 57 L HA 0.371 4.714 4.340 0.005 0.000 0.275 57 L C 0.912 177.788 176.870 0.010 0.000 1.036 57 L CA -0.642 54.178 54.840 -0.035 0.000 0.807 57 L CB 1.090 43.102 42.059 -0.079 0.000 1.231 57 L HN 0.495 nan 8.230 nan 0.000 0.438 58 N N -0.831 117.887 118.700 0.030 0.000 2.604 58 N HA 0.167 4.910 4.740 0.005 0.000 0.297 58 N C 0.033 175.598 175.510 0.091 0.000 1.266 58 N CA -0.698 52.389 53.050 0.062 0.000 0.961 58 N CB 0.473 38.993 38.487 0.055 0.000 1.166 58 N HN 0.334 nan 8.380 nan 0.000 0.601 59 D N -1.157 119.322 120.400 0.132 0.000 2.348 59 D HA -0.055 4.588 4.640 0.005 0.000 0.216 59 D C 0.364 176.749 176.300 0.141 0.000 0.970 59 D CA 0.666 54.776 54.000 0.184 0.000 0.889 59 D CB -0.120 40.839 40.800 0.264 0.000 0.912 59 D HN 0.473 nan 8.370 nan 0.000 0.524 60 D N 0.716 121.178 120.400 0.103 0.000 2.120 60 D HA -0.099 4.545 4.640 0.005 0.000 0.202 60 D C 1.189 177.534 176.300 0.075 0.000 0.972 60 D CA 0.709 54.760 54.000 0.085 0.000 0.837 60 D CB -0.007 40.832 40.800 0.065 0.000 0.989 60 D HN 0.244 nan 8.370 nan 0.000 0.469 61 D N 0.887 121.327 120.400 0.066 0.000 2.351 61 D HA -0.100 4.544 4.640 0.005 0.000 0.216 61 D C 1.714 178.077 176.300 0.104 0.000 0.968 61 D CA 0.465 54.505 54.000 0.067 0.000 0.899 61 D CB -0.091 40.733 40.800 0.041 0.000 0.907 61 D HN 0.283 nan 8.370 nan 0.000 0.514 62 R N 0.263 120.832 120.500 0.115 0.000 2.280 62 R HA 0.083 4.426 4.340 0.005 0.000 0.195 62 R C 2.006 178.381 176.300 0.124 0.000 0.935 62 R CA -0.203 56.027 56.100 0.216 0.000 1.033 62 R CB 0.322 30.678 30.300 0.093 0.000 0.964 62 R HN 0.002 nan 8.270 nan 0.000 0.489 63 K N 1.578 122.018 120.400 0.066 0.000 1.978 63 K HA -0.108 4.215 4.320 0.005 0.000 0.214 63 K C -0.843 175.760 176.600 0.005 0.000 1.049 63 K CA 1.617 57.913 56.287 0.016 0.000 0.939 63 K CB -0.940 31.584 32.500 0.040 0.000 0.721 63 K HN 0.017 nan 8.250 nan 0.000 0.441 64 P HA -0.123 nan 4.420 nan 0.000 0.222 64 P C 0.938 178.270 177.300 0.053 0.000 1.147 64 P CA 0.881 64.005 63.100 0.039 0.000 0.790 64 P CB -0.168 31.568 31.700 0.061 0.000 0.780 65 W N 0.361 121.576 121.300 -0.141 0.000 2.481 65 W HA 0.032 4.693 4.660 0.002 0.000 0.293 65 W C 1.629 178.018 176.519 -0.218 0.000 1.201 65 W CA 0.875 58.084 57.345 -0.227 0.000 1.328 65 W CB -0.960 28.271 29.460 -0.382 0.000 1.112 65 W HN -0.264 nan 8.180 nan 0.000 0.546 66 L N 1.044 121.972 121.223 -0.491 0.000 2.217 66 L HA -0.157 4.187 4.340 0.005 0.000 0.211 66 L C 2.537 179.169 176.870 -0.397 0.000 1.107 66 L CA 1.482 55.907 54.840 -0.693 0.000 0.783 66 L CB -0.866 40.865 42.059 -0.545 0.000 0.919 66 L HN 0.104 nan 8.230 nan 0.000 0.442 67 Q N 0.619 120.275 119.800 -0.241 0.000 2.123 67 Q HA -0.099 4.244 4.340 0.005 0.000 0.199 67 Q C 2.190 178.098 176.000 -0.153 0.000 0.966 67 Q CA 1.788 57.491 55.803 -0.166 0.000 0.845 67 Q CB -0.140 28.537 28.738 -0.102 0.000 0.907 67 Q HN 0.381 nan 8.270 nan 0.000 0.439 68 A N 0.310 123.039 122.820 -0.151 0.000 1.933 68 A HA -0.092 4.231 4.320 0.005 0.000 0.218 68 A C 2.121 179.612 177.584 -0.155 0.000 1.175 68 A CA 1.259 53.230 52.037 -0.110 0.000 0.628 68 A CB -0.682 18.282 19.000 -0.060 0.000 0.814 68 A HN 0.458 nan 8.150 nan 0.000 0.444 69 L N -0.339 120.712 121.223 -0.287 0.000 2.027 69 L HA -0.183 4.160 4.340 0.005 0.000 0.206 69 L C 2.640 179.381 176.870 -0.214 0.000 1.074 69 L CA 1.414 56.075 54.840 -0.298 0.000 0.745 69 L CB -0.565 41.192 42.059 -0.503 0.000 0.898 69 L HN 0.525 nan 8.230 nan 0.000 0.433 70 N N 0.494 119.061 118.700 -0.221 0.000 2.091 70 N HA -0.254 4.489 4.740 0.005 0.000 0.193 70 N C 1.338 176.791 175.510 -0.095 0.000 1.021 70 N CA 2.178 55.131 53.050 -0.161 0.000 0.862 70 N CB -0.123 38.265 38.487 -0.166 0.000 1.018 70 N HN 0.282 nan 8.380 nan 0.000 0.429 71 D N 0.398 120.749 120.400 -0.081 0.000 2.087 71 D HA -0.060 4.583 4.640 0.005 0.000 0.192 71 D C 1.902 178.231 176.300 0.048 0.000 0.993 71 D CA 1.806 55.808 54.000 0.003 0.000 0.828 71 D CB -0.710 40.089 40.800 -0.002 0.000 0.968 71 D HN 0.398 nan 8.370 nan 0.000 0.448 72 A N 0.689 123.497 122.820 -0.019 0.000 1.986 72 A HA -0.150 4.173 4.320 0.005 0.000 0.220 72 A C 2.234 179.803 177.584 -0.026 0.000 1.171 72 A CA 2.404 54.425 52.037 -0.027 0.000 0.640 72 A CB -0.816 18.146 19.000 -0.062 0.000 0.811 72 A HN 0.256 nan 8.150 nan 0.000 0.451 73 A N -1.119 121.679 122.820 -0.036 0.000 1.873 73 A HA 0.006 4.329 4.320 0.005 0.000 0.215 73 A C 1.978 179.584 177.584 0.037 0.000 1.186 73 A CA 1.554 53.566 52.037 -0.042 0.000 0.616 73 A CB -0.713 18.233 19.000 -0.090 0.000 0.823 73 A HN 0.605 nan 8.150 nan 0.000 0.442 74 F N 1.273 121.156 119.950 -0.112 0.000 2.065 74 F HA -0.217 4.314 4.527 0.005 0.000 0.298 74 F C 2.607 178.362 175.800 -0.076 0.000 1.112 74 F CA 1.083 59.023 58.000 -0.099 0.000 1.212 74 F CB -0.951 37.994 39.000 -0.091 0.000 0.975 74 F HN 0.265 nan 8.300 nan 0.000 0.476 75 A N 0.352 123.101 122.820 -0.118 0.000 1.917 75 A HA -0.256 4.067 4.320 0.005 0.000 0.219 75 A C 2.306 179.820 177.584 -0.117 0.000 1.182 75 A CA 2.298 54.232 52.037 -0.172 0.000 0.633 75 A CB -0.865 18.090 19.000 -0.076 0.000 0.819 75 A HN 0.521 nan 8.150 nan 0.000 0.448 76 M N -0.561 119.002 119.600 -0.062 0.000 2.319 76 M HA -0.140 4.343 4.480 0.005 0.000 0.265 76 M C 1.840 178.137 176.300 -0.006 0.000 1.068 76 M CA 1.579 56.860 55.300 -0.031 0.000 1.118 76 M CB -0.277 32.310 32.600 -0.022 0.000 1.395 76 M HN 0.633 nan 8.290 nan 0.000 0.435 77 Q N -0.422 119.368 119.800 -0.017 0.000 2.280 77 Q HA 0.140 4.483 4.340 0.005 0.000 0.202 77 Q C 1.410 177.440 176.000 0.049 0.000 0.903 77 Q CA 0.305 56.142 55.803 0.057 0.000 0.948 77 Q CB -0.095 28.648 28.738 0.008 0.000 1.058 77 Q HN 0.235 nan 8.270 nan 0.000 0.493 78 R N 0.281 120.753 120.500 -0.048 0.000 2.140 78 R HA 0.085 4.428 4.340 0.005 0.000 0.213 78 R C 0.836 177.147 176.300 0.018 0.000 1.059 78 R CA 1.663 57.689 56.100 -0.123 0.000 1.000 78 R CB 0.191 30.365 30.300 -0.210 0.000 0.910 78 R HN 0.548 nan 8.270 nan 0.000 0.455 79 T N -2.325 112.290 114.554 0.102 0.000 3.145 79 T HA 0.320 4.673 4.350 0.005 0.000 0.281 79 T C 0.180 174.930 174.700 0.085 0.000 1.003 79 T CA -0.544 61.625 62.100 0.115 0.000 0.901 79 T CB 0.207 69.092 68.868 0.028 0.000 1.112 79 T HN -0.049 nan 8.240 nan 0.000 0.535 80 N N 0.697 119.432 118.700 0.058 0.000 2.367 80 N HA 0.280 5.024 4.740 0.005 0.000 0.278 80 N C -0.370 174.807 175.510 -0.555 0.000 1.117 80 N CA -0.637 52.294 53.050 -0.198 0.000 0.867 80 N CB 2.548 41.005 38.487 -0.050 0.000 1.649 80 N HN -0.024 nan 8.380 nan 0.000 0.479 81 K N 0.067 120.103 120.400 -0.606 0.000 2.400 81 K HA 0.205 4.528 4.320 0.005 0.000 0.194 81 K C -0.096 176.487 176.600 -0.028 0.000 1.033 81 K CA 0.635 56.661 56.287 -0.435 0.000 1.021 81 K CB 0.578 32.914 32.500 -0.272 0.000 0.808 81 K HN 0.205 nan 8.250 nan 0.000 0.505 82 V N 1.393 121.318 119.914 0.019 0.000 2.498 82 V HA 0.151 4.274 4.120 0.005 0.000 0.283 82 V C -1.083 175.100 176.094 0.148 0.000 1.015 82 V CA -0.771 61.629 62.300 0.168 0.000 0.867 82 V CB 1.649 33.572 31.823 0.166 0.000 1.025 82 V HN -0.050 nan 8.190 nan 0.000 0.441 83 S N 5.970 121.761 115.700 0.151 0.000 2.449 83 S HA 0.738 5.212 4.470 0.005 0.000 0.310 83 S C -0.478 174.220 174.600 0.163 0.000 1.096 83 S CA -0.553 57.713 58.200 0.110 0.000 1.095 83 S CB 1.254 64.470 63.200 0.027 0.000 1.007 83 S HN 0.516 nan 8.310 nan 0.000 0.474 84 L N 4.267 125.593 121.223 0.172 0.000 2.313 84 L HA 0.617 4.960 4.340 0.005 0.000 0.283 84 L C -0.796 176.132 176.870 0.097 0.000 1.013 84 L CA -0.509 54.452 54.840 0.202 0.000 0.816 84 L CB 1.165 43.387 42.059 0.272 0.000 1.236 84 L HN 0.520 nan 8.230 nan 0.000 0.419 85 I N 3.597 124.186 120.570 0.031 0.000 2.439 85 I HA 0.275 4.448 4.170 0.005 0.000 0.285 85 I C -0.238 175.866 176.117 -0.022 0.000 1.021 85 I CA -0.749 60.504 61.300 -0.079 0.000 1.091 85 I CB 2.432 40.359 38.000 -0.122 0.000 1.242 85 I HN 0.221 nan 8.210 nan 0.000 0.439 86 V N 5.563 125.455 119.914 -0.036 0.000 2.508 86 V HA 0.240 4.363 4.120 0.005 0.000 0.281 86 V C -0.028 176.085 176.094 0.032 0.000 1.041 86 V CA -0.020 62.311 62.300 0.051 0.000 1.016 86 V CB 1.056 32.935 31.823 0.093 0.000 0.984 86 V HN 0.921 nan 8.190 nan 0.000 0.478 87 C N 4.348 123.706 119.300 0.097 0.000 3.224 87 C HA 0.254 4.717 4.460 0.005 0.000 0.433 87 C C 1.494 176.589 174.990 0.175 0.000 0.960 87 C CA -0.034 59.071 59.018 0.145 0.000 1.253 87 C CB 0.600 28.373 27.740 0.055 0.000 1.640 87 C HN 1.079 nan 8.230 nan 0.000 0.591 88 S N 4.300 120.119 115.700 0.199 0.000 2.390 88 S HA -0.157 4.316 4.470 0.005 0.000 0.234 88 S C 1.639 176.341 174.600 0.169 0.000 1.063 88 S CA 2.070 60.378 58.200 0.180 0.000 1.108 88 S CB -0.712 62.603 63.200 0.192 0.000 0.975 88 S HN 2.883 nan 8.310 nan 0.000 0.442 89 A N 0.471 123.430 122.820 0.233 0.000 2.846 89 A HA -0.142 4.181 4.320 0.005 0.000 0.287 89 A C 1.122 178.750 177.584 0.074 0.000 1.469 89 A CA 0.959 53.123 52.037 0.211 0.000 0.757 89 A CB -2.498 16.613 19.000 0.185 0.000 1.033 89 A HN 0.565 nan 8.150 nan 0.000 0.516 90 L N -1.422 119.875 121.223 0.124 0.000 1.989 90 L HA -0.128 4.215 4.340 0.005 0.000 0.211 90 L C 1.501 178.219 176.870 -0.253 0.000 1.071 90 L CA 2.052 56.852 54.840 -0.066 0.000 0.749 90 L CB -0.356 41.712 42.059 0.015 0.000 0.890 90 L HN 0.602 nan 8.230 nan 0.000 0.431 91 K N 0.006 120.088 120.400 -0.530 0.000 2.174 91 K HA 0.025 4.349 4.320 0.005 0.000 0.275 91 K C 0.864 177.205 176.600 -0.431 0.000 1.015 91 K CA -0.106 55.810 56.287 -0.618 0.000 0.933 91 K CB 1.617 33.439 32.500 -1.130 0.000 1.025 91 K HN -0.110 nan 8.250 nan 0.000 0.463 92 K N 1.869 122.109 120.400 -0.266 0.000 2.113 92 K HA -0.281 4.042 4.320 0.005 0.000 0.208 92 K C 1.758 178.314 176.600 -0.074 0.000 1.047 92 K CA 1.692 57.873 56.287 -0.176 0.000 0.928 92 K CB -0.100 32.326 32.500 -0.124 0.000 0.716 92 K HN 0.648 nan 8.250 nan 0.000 0.446 93 H N -1.148 117.822 119.070 -0.166 0.000 2.293 93 H HA -0.180 4.380 4.556 0.006 0.000 0.300 93 H C 1.496 176.893 175.328 0.115 0.000 1.082 93 H CA 1.826 57.855 56.048 -0.032 0.000 1.308 93 H CB 0.046 29.797 29.762 -0.017 0.000 1.375 93 H HN 0.279 nan 8.280 nan 0.000 0.495 94 Y N 0.980 121.229 120.300 -0.085 0.000 2.298 94 Y HA -0.168 4.385 4.550 0.006 0.000 0.287 94 Y C 2.748 178.578 175.900 -0.118 0.000 1.164 94 Y CA 0.714 58.727 58.100 -0.145 0.000 1.229 94 Y CB -0.720 37.706 38.460 -0.056 0.000 0.977 94 Y HN 0.249 nan 8.280 nan 0.000 0.538 95 R N -0.178 120.341 120.500 0.030 0.000 2.075 95 R HA -0.097 4.246 4.340 0.005 0.000 0.226 95 R C 1.703 178.028 176.300 0.043 0.000 1.114 95 R CA 1.179 57.249 56.100 -0.049 0.000 0.972 95 R CB -0.237 29.823 30.300 -0.399 0.000 0.869 95 R HN 0.226 nan 8.270 nan 0.000 0.437 96 D N 0.991 121.393 120.400 0.005 0.000 2.149 96 D HA -0.152 4.491 4.640 0.005 0.000 0.198 96 D C 1.895 178.192 176.300 -0.004 0.000 0.990 96 D CA 1.068 55.080 54.000 0.020 0.000 0.839 96 D CB -0.096 40.732 40.800 0.046 0.000 0.948 96 D HN 0.161 nan 8.370 nan 0.000 0.460 97 L N -0.201 120.991 121.223 -0.052 0.000 2.156 97 L HA -0.079 4.265 4.340 0.005 0.000 0.208 97 L C 2.253 179.067 176.870 -0.094 0.000 1.095 97 L CA 0.484 55.263 54.840 -0.103 0.000 0.770 97 L CB -0.183 41.762 42.059 -0.190 0.000 0.914 97 L HN 0.039 nan 8.230 nan 0.000 0.439 98 L N -1.035 120.156 121.223 -0.053 0.000 2.291 98 L HA -0.088 4.255 4.340 0.005 0.000 0.214 98 L C 2.667 179.508 176.870 -0.048 0.000 1.120 98 L CA 0.796 55.597 54.840 -0.065 0.000 0.799 98 L CB -0.418 41.631 42.059 -0.016 0.000 0.925 98 L HN 0.127 nan 8.230 nan 0.000 0.446 99 R N 0.396 120.904 120.500 0.013 0.000 2.090 99 R HA -0.086 4.257 4.340 0.005 0.000 0.228 99 R C 0.866 177.139 176.300 -0.045 0.000 1.110 99 R CA 0.281 56.385 56.100 0.007 0.000 0.973 99 R CB -0.132 30.202 30.300 0.058 0.000 0.869 99 R HN 0.327 nan 8.270 nan 0.000 0.440 100 E N 0.107 120.273 120.200 -0.056 0.000 2.383 100 E HA -0.008 4.346 4.350 0.005 0.000 0.257 100 E C 0.530 177.054 176.600 -0.125 0.000 1.079 100 E CA 0.714 57.067 56.400 -0.077 0.000 0.934 100 E CB 0.195 29.852 29.700 -0.072 0.000 0.978 100 E HN 0.405 nan 8.360 nan 0.000 0.462 101 G N 4.796 113.517 108.800 -0.131 0.000 2.317 101 G HA2 -0.265 3.698 3.960 0.005 0.000 0.227 101 G HA3 -0.265 3.698 3.960 0.005 0.000 0.227 101 G C 0.121 174.913 174.900 -0.180 0.000 1.042 101 G CA 0.078 45.057 45.100 -0.201 0.000 0.623 101 G HN 0.625 nan 8.290 nan 0.000 0.509 102 N N 2.087 120.704 118.700 -0.139 0.000 3.301 102 N HA 0.362 5.105 4.740 0.005 0.000 0.289 102 N C -2.034 173.409 175.510 -0.112 0.000 1.343 102 N CA -0.844 52.132 53.050 -0.124 0.000 1.136 102 N CB 1.359 39.764 38.487 -0.137 0.000 1.402 102 N HN 0.235 nan 8.380 nan 0.000 0.516 103 P HA -0.089 nan 4.420 nan 0.000 0.222 103 P C 0.565 177.835 177.300 -0.050 0.000 1.147 103 P CA 1.132 64.221 63.100 -0.019 0.000 0.790 103 P CB 0.131 31.869 31.700 0.063 0.000 0.780 104 N N 0.110 118.735 118.700 -0.125 0.000 2.597 104 N HA 0.063 4.806 4.740 0.005 0.000 0.269 104 N C -0.292 174.847 175.510 -0.617 0.000 1.204 104 N CA -0.189 52.706 53.050 -0.257 0.000 0.947 104 N CB -0.703 37.691 38.487 -0.156 0.000 1.258 104 N HN 0.197 nan 8.380 nan 0.000 0.508 105 L N -0.394 120.531 121.223 -0.497 0.000 2.354 105 L HA 0.720 5.063 4.340 0.005 0.000 0.264 105 L C -0.745 175.886 176.870 -0.397 0.000 1.008 105 L CA -0.494 54.013 54.840 -0.554 0.000 0.819 105 L CB 1.970 43.798 42.059 -0.384 0.000 1.339 105 L HN 0.277 nan 8.230 nan 0.000 0.420 106 S N 1.759 117.197 115.700 -0.437 0.000 2.656 106 S HA 0.692 5.165 4.470 0.005 0.000 0.273 106 S C -1.367 172.997 174.600 -0.394 0.000 1.168 106 S CA -0.659 57.421 58.200 -0.200 0.000 0.817 106 S CB 1.539 64.827 63.200 0.147 0.000 1.146 106 S HN 0.434 nan 8.310 nan 0.000 0.475 107 F N 0.225 120.251 119.950 0.127 0.000 2.522 107 F HA 0.687 5.217 4.527 0.006 0.000 0.324 107 F C -0.154 175.763 175.800 0.194 0.000 1.077 107 F CA -0.901 57.181 58.000 0.136 0.000 0.944 107 F CB 1.929 40.974 39.000 0.074 0.000 1.175 107 F HN 0.481 nan 8.300 nan 0.000 0.468 108 I N 3.071 123.857 120.570 0.360 0.000 2.439 108 I HA 0.131 4.304 4.170 0.005 0.000 0.283 108 I C -1.444 174.861 176.117 0.313 0.000 1.023 108 I CA -0.889 60.580 61.300 0.281 0.000 1.100 108 I CB 1.389 39.504 38.000 0.192 0.000 1.238 108 I HN 0.460 nan 8.210 nan 0.000 0.445 109 Y N 7.623 128.004 120.300 0.134 0.000 2.477 109 Y HA 0.315 4.868 4.550 0.004 0.000 0.349 109 Y C 0.003 175.943 175.900 0.065 0.000 0.977 109 Y CA -1.171 56.985 58.100 0.094 0.000 1.214 109 Y CB 0.561 39.060 38.460 0.065 0.000 1.124 109 Y HN 0.378 nan 8.280 nan 0.000 0.521 110 L N 7.433 128.752 121.223 0.160 0.000 2.505 110 L HA 0.042 4.385 4.340 0.005 0.000 0.275 110 L C 0.380 177.067 176.870 -0.305 0.000 1.264 110 L CA 0.313 55.131 54.840 -0.037 0.000 1.148 110 L CB -0.465 41.635 42.059 0.068 0.000 1.377 110 L HN 0.511 nan 8.230 nan 0.000 0.442 111 K N 2.117 122.113 120.400 -0.673 0.000 2.227 111 K HA 0.604 4.928 4.320 0.005 0.000 0.280 111 K C 0.035 176.459 176.600 -0.294 0.000 1.041 111 K CA -0.306 55.454 56.287 -0.878 0.000 0.905 111 K CB 1.413 33.305 32.500 -1.013 0.000 1.068 111 K HN 0.487 nan 8.250 nan 0.000 0.470 112 G N 2.538 111.273 108.800 -0.109 0.000 2.682 112 G HA2 0.333 4.296 3.960 0.005 0.000 0.290 112 G HA3 0.333 4.296 3.960 0.005 0.000 0.290 112 G C -1.649 173.369 174.900 0.196 0.000 1.425 112 G CA -0.865 44.255 45.100 0.034 0.000 0.807 112 G HN 0.739 nan 8.290 nan 0.000 0.482 113 D N -1.549 118.954 120.400 0.172 0.000 2.442 113 D HA 0.440 5.083 4.640 0.005 0.000 0.254 113 D C 1.025 177.409 176.300 0.140 0.000 1.069 113 D CA -1.025 53.106 54.000 0.218 0.000 1.017 113 D CB 1.101 41.974 40.800 0.120 0.000 1.172 113 D HN 0.197 nan 8.370 nan 0.000 0.561 114 F N 0.344 120.130 119.950 -0.274 0.000 2.095 114 F HA -0.193 4.338 4.527 0.007 0.000 0.298 114 F C 1.544 177.265 175.800 -0.132 0.000 1.104 114 F CA 1.827 59.591 58.000 -0.394 0.000 1.232 114 F CB -0.094 38.540 39.000 -0.610 0.000 0.987 114 F HN 0.224 nan 8.300 nan 0.000 0.475 115 D N -0.040 120.460 120.400 0.167 0.000 2.149 115 D HA -0.197 4.446 4.640 0.005 0.000 0.194 115 D C 2.381 178.653 176.300 -0.047 0.000 1.001 115 D CA 1.775 55.822 54.000 0.078 0.000 0.849 115 D CB -0.510 40.334 40.800 0.072 0.000 0.939 115 D HN 0.229 nan 8.370 nan 0.000 0.449 116 V N 0.594 120.486 119.914 -0.036 0.000 2.255 116 V HA -0.164 3.959 4.120 0.005 0.000 0.243 116 V C 2.463 178.505 176.094 -0.088 0.000 1.038 116 V CA 1.058 63.329 62.300 -0.048 0.000 1.008 116 V CB -0.414 31.403 31.823 -0.010 0.000 0.645 116 V HN 0.190 nan 8.190 nan 0.000 0.449 117 I N 0.316 120.841 120.570 -0.076 0.000 2.335 117 I HA -0.275 3.898 4.170 0.005 0.000 0.251 117 I C 2.571 178.582 176.117 -0.177 0.000 1.129 117 I CA 1.916 63.173 61.300 -0.072 0.000 1.402 117 I CB -0.332 37.691 38.000 0.039 0.000 1.069 117 I HN 0.476 nan 8.210 nan 0.000 0.424 118 E N 1.132 121.135 120.200 -0.328 0.000 2.046 118 E HA -0.211 4.143 4.350 0.005 0.000 0.190 118 E C 2.315 178.617 176.600 -0.496 0.000 0.982 118 E CA 1.623 57.737 56.400 -0.477 0.000 0.800 118 E CB 0.052 29.441 29.700 -0.519 0.000 0.756 118 E HN 0.520 nan 8.360 nan 0.000 0.449 119 S N 0.440 115.960 115.700 -0.300 0.000 2.382 119 S HA -0.165 4.309 4.470 0.005 0.000 0.228 119 S C 2.015 176.485 174.600 -0.216 0.000 1.027 119 S CA 0.828 58.885 58.200 -0.238 0.000 0.991 119 S CB -0.364 62.752 63.200 -0.140 0.000 0.823 119 S HN 0.227 nan 8.310 nan 0.000 0.469 120 R N 0.822 121.214 120.500 -0.180 0.000 2.070 120 R HA 0.128 4.471 4.340 0.005 0.000 0.232 120 R C 2.471 178.691 176.300 -0.134 0.000 1.138 120 R CA 1.601 57.625 56.100 -0.127 0.000 0.936 120 R CB -0.768 29.482 30.300 -0.084 0.000 0.839 120 R HN 0.382 nan 8.270 nan 0.000 0.429 121 L N 0.970 122.097 121.223 -0.160 0.000 2.127 121 L HA -0.215 4.128 4.340 0.005 0.000 0.211 121 L C 2.143 178.962 176.870 -0.084 0.000 1.089 121 L CA 1.509 56.300 54.840 -0.081 0.000 0.757 121 L CB -0.199 41.924 42.059 0.106 0.000 0.899 121 L HN 0.155 nan 8.230 nan 0.000 0.434 122 K N -0.447 119.749 120.400 -0.340 0.000 2.288 122 K HA -0.028 4.295 4.320 0.005 0.000 0.201 122 K C 2.133 178.684 176.600 -0.082 0.000 1.048 122 K CA 0.836 56.982 56.287 -0.236 0.000 0.956 122 K CB -0.159 32.097 32.500 -0.407 0.000 0.746 122 K HN 0.262 nan 8.250 nan 0.000 0.461 123 A N 2.505 125.271 122.820 -0.091 0.000 2.024 123 A HA -0.175 4.148 4.320 0.005 0.000 0.220 123 A C 0.976 178.554 177.584 -0.010 0.000 1.164 123 A CA 0.793 52.800 52.037 -0.050 0.000 0.643 123 A CB -0.597 18.369 19.000 -0.057 0.000 0.806 123 A HN 0.355 nan 8.150 nan 0.000 0.451 124 R N 0.399 120.907 120.500 0.013 0.000 2.390 124 R HA 0.425 4.769 4.340 0.005 0.000 0.291 124 R C -0.485 175.866 176.300 0.084 0.000 1.070 124 R CA -0.664 55.459 56.100 0.037 0.000 1.014 124 R CB 0.803 31.112 30.300 0.016 0.000 1.007 124 R HN 0.078 nan 8.270 nan 0.000 0.466 125 K N 1.091 121.530 120.400 0.064 0.000 2.380 125 K HA 0.043 4.367 4.320 0.005 0.000 0.267 125 K C 0.948 177.611 176.600 0.107 0.000 0.990 125 K CA 1.164 57.494 56.287 0.072 0.000 0.946 125 K CB 0.496 33.025 32.500 0.048 0.000 0.937 125 K HN 0.947 nan 8.250 nan 0.000 0.491 126 G N 1.267 110.130 108.800 0.105 0.000 2.205 126 G HA2 -0.311 3.652 3.960 0.005 0.000 0.269 126 G HA3 -0.311 3.652 3.960 0.005 0.000 0.269 126 G C 0.034 175.043 174.900 0.182 0.000 0.977 126 G CA 0.696 45.868 45.100 0.119 0.000 0.652 126 G HN 0.844 nan 8.290 nan 0.000 0.539 127 H N -0.822 118.310 119.070 0.103 0.000 2.604 127 H HA 0.431 4.991 4.556 0.006 0.000 0.306 127 H C -0.689 174.758 175.328 0.199 0.000 1.075 127 H CA -0.854 55.275 56.048 0.135 0.000 1.357 127 H CB 0.299 30.123 29.762 0.103 0.000 1.426 127 H HN 0.056 nan 8.280 nan 0.000 0.470 128 F N 8.005 127.682 119.950 -0.454 0.000 2.377 128 F HA 0.149 4.679 4.527 0.004 0.000 0.360 128 F C -1.034 174.465 175.800 -0.502 0.000 1.147 128 F CA -0.868 56.933 58.000 -0.331 0.000 1.170 128 F CB -0.308 38.603 39.000 -0.148 0.000 1.339 128 F HN 0.443 nan 8.300 nan 0.000 0.552 129 F N 6.857 126.267 119.950 -0.901 0.000 2.506 129 F HA 0.282 4.812 4.527 0.004 0.000 0.371 129 F C -0.269 175.198 175.800 -0.554 0.000 1.078 129 F CA -0.306 57.346 58.000 -0.580 0.000 1.195 129 F CB 0.224 39.058 39.000 -0.278 0.000 1.099 129 F HN 0.348 nan 8.300 nan 0.000 0.548 130 K N 5.367 125.225 120.400 -0.903 0.000 2.240 130 K HA 0.223 4.547 4.320 0.005 0.000 0.271 130 K C 0.976 177.068 176.600 -0.846 0.000 1.018 130 K CA -0.438 55.441 56.287 -0.680 0.000 0.874 130 K CB 1.377 33.688 32.500 -0.316 0.000 1.098 130 K HN 0.634 nan 8.250 nan 0.000 0.458 131 T N 1.300 115.547 114.554 -0.512 0.000 2.708 131 T HA -0.186 4.168 4.350 0.005 0.000 0.266 131 T C 1.769 176.417 174.700 -0.086 0.000 1.037 131 T CA 1.228 63.180 62.100 -0.246 0.000 1.146 131 T CB -0.068 68.794 68.868 -0.009 0.000 0.865 131 T HN 0.490 nan 8.240 nan 0.000 0.435 132 Q N 0.671 120.426 119.800 -0.075 0.000 2.135 132 Q HA -0.054 4.289 4.340 0.005 0.000 0.204 132 Q C 2.216 178.219 176.000 0.006 0.000 0.981 132 Q CA 1.126 56.924 55.803 -0.008 0.000 0.856 132 Q CB -0.549 28.181 28.738 -0.012 0.000 0.902 132 Q HN 0.345 nan 8.270 nan 0.000 0.425 133 M N -0.560 119.001 119.600 -0.065 0.000 2.202 133 M HA -0.139 4.344 4.480 0.005 0.000 0.262 133 M C 1.434 177.762 176.300 0.046 0.000 1.063 133 M CA 1.480 56.761 55.300 -0.032 0.000 1.097 133 M CB -0.468 32.079 32.600 -0.089 0.000 1.382 133 M HN 0.396 nan 8.290 nan 0.000 0.413 134 L N -0.484 120.788 121.223 0.082 0.000 2.408 134 L HA 0.087 4.430 4.340 0.005 0.000 0.215 134 L C 2.006 179.146 176.870 0.451 0.000 1.081 134 L CA 0.674 55.660 54.840 0.243 0.000 0.840 134 L CB -0.512 41.661 42.059 0.190 0.000 1.002 134 L HN 0.051 nan 8.230 nan 0.000 0.468 135 V N -0.239 119.913 119.914 0.396 0.000 2.261 135 V HA -0.293 3.830 4.120 0.005 0.000 0.246 135 V C 2.446 178.696 176.094 0.259 0.000 1.047 135 V CA 2.385 64.875 62.300 0.317 0.000 1.015 135 V CB -1.177 30.725 31.823 0.131 0.000 0.642 135 V HN 0.505 nan 8.190 nan 0.000 0.446 136 T N -0.791 113.868 114.554 0.175 0.000 2.665 136 T HA -0.265 4.088 4.350 0.005 0.000 0.268 136 T C 1.960 176.750 174.700 0.150 0.000 1.035 136 T CA 1.494 63.671 62.100 0.128 0.000 1.151 136 T CB -0.306 68.614 68.868 0.085 0.000 0.862 136 T HN 0.382 nan 8.240 nan 0.000 0.438 137 Q N 0.292 120.201 119.800 0.182 0.000 1.998 137 Q HA -0.108 4.235 4.340 0.005 0.000 0.209 137 Q C 2.181 178.253 176.000 0.120 0.000 1.002 137 Q CA 1.743 57.634 55.803 0.148 0.000 0.858 137 Q CB -0.810 28.041 28.738 0.188 0.000 0.932 137 Q HN 0.530 nan 8.270 nan 0.000 0.416 138 F N 1.376 121.412 119.950 0.144 0.000 2.202 138 F HA -0.176 4.354 4.527 0.005 0.000 0.301 138 F C 2.409 178.260 175.800 0.085 0.000 1.082 138 F CA 1.151 59.234 58.000 0.138 0.000 1.313 138 F CB -0.170 38.950 39.000 0.199 0.000 1.024 138 F HN 0.230 nan 8.300 nan 0.000 0.495 139 E N -0.524 119.813 120.200 0.229 0.000 2.072 139 E HA -0.161 4.192 4.350 0.005 0.000 0.191 139 E C 2.133 178.776 176.600 0.072 0.000 0.985 139 E CA 1.783 58.259 56.400 0.126 0.000 0.801 139 E CB -0.152 29.606 29.700 0.096 0.000 0.750 139 E HN 0.338 nan 8.360 nan 0.000 0.452 140 T N 1.484 116.075 114.554 0.062 0.000 2.812 140 T HA -0.101 4.252 4.350 0.005 0.000 0.264 140 T C 0.806 175.488 174.700 -0.031 0.000 1.042 140 T CA 0.005 62.118 62.100 0.021 0.000 1.140 140 T CB -0.224 68.671 68.868 0.044 0.000 0.870 140 T HN 0.011 nan 8.240 nan 0.000 0.445 141 L N 2.592 123.785 121.223 -0.051 0.000 2.615 141 L HA -0.032 4.312 4.340 0.005 0.000 0.284 141 L C 0.122 176.928 176.870 -0.105 0.000 1.237 141 L CA 0.701 55.471 54.840 -0.118 0.000 0.905 141 L CB -0.119 41.817 42.059 -0.204 0.000 1.149 141 L HN 0.200 nan 8.230 nan 0.000 0.499 142 Q N 4.773 124.479 119.800 -0.157 0.000 2.788 142 Q HA 0.211 4.554 4.340 0.005 0.000 0.285 142 Q C -0.713 175.180 176.000 -0.178 0.000 1.063 142 Q CA -0.382 55.334 55.803 -0.145 0.000 0.958 142 Q CB 0.475 29.113 28.738 -0.167 0.000 1.211 142 Q HN 0.619 nan 8.270 nan 0.000 0.478 143 E N 2.321 122.434 120.200 -0.145 0.000 3.379 143 E HA -0.139 4.214 4.350 0.005 0.000 0.257 143 E C -2.199 174.299 176.600 -0.171 0.000 0.882 143 E CA -0.218 56.086 56.400 -0.161 0.000 0.962 143 E CB -0.132 29.567 29.700 -0.002 0.000 0.900 143 E HN 0.250 nan 8.360 nan 0.000 0.560 144 P HA -0.091 nan 4.420 nan 0.000 0.253 144 P C 0.186 177.445 177.300 -0.068 0.000 1.170 144 P CA 0.483 63.471 63.100 -0.187 0.000 0.806 144 P CB 0.256 31.817 31.700 -0.232 0.000 0.775 145 G N 2.868 111.636 108.800 -0.055 0.000 2.621 145 G HA2 0.306 4.269 3.960 0.005 0.000 0.271 145 G HA3 0.306 4.269 3.960 0.005 0.000 0.271 145 G C 1.134 176.034 174.900 -0.001 0.000 1.236 145 G CA -0.015 45.076 45.100 -0.016 0.000 0.958 145 G HN 0.427 nan 8.290 nan 0.000 0.512 146 A N -0.429 122.398 122.820 0.011 0.000 2.121 146 A HA 0.000 4.323 4.320 0.005 0.000 0.218 146 A C 1.867 179.460 177.584 0.015 0.000 1.154 146 A CA 1.864 53.913 52.037 0.019 0.000 0.679 146 A CB -0.269 18.744 19.000 0.022 0.000 0.795 146 A HN 0.653 nan 8.150 nan 0.000 0.458 147 D N 0.217 120.620 120.400 0.004 0.000 2.347 147 D HA -0.078 4.566 4.640 0.005 0.000 0.215 147 D C 0.195 176.497 176.300 0.004 0.000 0.976 147 D CA 0.381 54.383 54.000 0.003 0.000 0.884 147 D CB -0.414 40.384 40.800 -0.004 0.000 0.915 147 D HN 0.522 nan 8.370 nan 0.000 0.526 148 E N 0.881 121.079 120.200 -0.003 0.000 1.924 148 E HA 0.105 4.458 4.350 0.005 0.000 0.261 148 E C 0.535 177.155 176.600 0.033 0.000 1.088 148 E CA -0.180 56.218 56.400 -0.003 0.000 0.909 148 E CB 0.551 30.218 29.700 -0.055 0.000 1.112 148 E HN 0.222 nan 8.360 nan 0.000 0.425 149 T N -1.057 113.526 114.554 0.048 0.000 3.284 149 T HA -0.054 4.299 4.350 0.005 0.000 0.252 149 T C 0.469 175.228 174.700 0.097 0.000 1.144 149 T CA 0.059 62.198 62.100 0.065 0.000 1.021 149 T CB -0.172 68.728 68.868 0.052 0.000 0.984 149 T HN 0.221 nan 8.240 nan 0.000 0.545 150 D N 0.023 120.501 120.400 0.131 0.000 2.462 150 D HA 0.230 4.874 4.640 0.005 0.000 0.221 150 D C -0.140 176.312 176.300 0.253 0.000 1.173 150 D CA -0.496 53.614 54.000 0.184 0.000 0.831 150 D CB -0.066 40.852 40.800 0.196 0.000 1.001 150 D HN 0.314 nan 8.370 nan 0.000 0.499 151 V N 1.498 121.534 119.914 0.203 0.000 2.370 151 V HA 0.350 4.473 4.120 0.005 0.000 0.279 151 V C 0.113 176.322 176.094 0.193 0.000 1.029 151 V CA -0.657 61.778 62.300 0.226 0.000 0.870 151 V CB 1.365 33.258 31.823 0.118 0.000 0.984 151 V HN 0.152 nan 8.190 nan 0.000 0.451 152 L N 5.201 126.559 121.223 0.224 0.000 2.332 152 L HA 0.786 5.130 4.340 0.005 0.000 0.269 152 L C -0.650 176.337 176.870 0.194 0.000 1.016 152 L CA -0.912 54.034 54.840 0.177 0.000 0.809 152 L CB 2.075 44.235 42.059 0.169 0.000 1.280 152 L HN 0.311 nan 8.230 nan 0.000 0.447 153 V N 1.331 121.327 119.914 0.137 0.000 2.709 153 V HA 0.530 4.653 4.120 0.005 0.000 0.308 153 V C -0.580 175.534 176.094 0.034 0.000 1.062 153 V CA -0.650 61.716 62.300 0.109 0.000 0.901 153 V CB 2.447 34.328 31.823 0.098 0.000 1.003 153 V HN 0.402 nan 8.190 nan 0.000 0.425 154 V N 2.379 122.284 119.914 -0.015 0.000 2.588 154 V HA 0.431 4.554 4.120 0.005 0.000 0.304 154 V C -0.738 175.307 176.094 -0.081 0.000 1.042 154 V CA -0.573 61.708 62.300 -0.032 0.000 0.877 154 V CB 2.125 33.940 31.823 -0.013 0.000 0.996 154 V HN 0.973 nan 8.190 nan 0.000 0.425 155 D N 3.849 124.213 120.400 -0.060 0.000 2.317 155 D HA 0.201 4.844 4.640 0.005 0.000 0.252 155 D C 1.032 177.299 176.300 -0.056 0.000 1.174 155 D CA -0.220 53.740 54.000 -0.067 0.000 0.866 155 D CB 1.291 42.066 40.800 -0.040 0.000 1.127 155 D HN 0.585 nan 8.370 nan 0.000 0.467 156 I N 0.429 120.961 120.570 -0.063 0.000 3.427 156 I HA 0.158 4.332 4.170 0.005 0.000 0.288 156 I C 0.623 176.723 176.117 -0.030 0.000 1.249 156 I CA -0.063 61.211 61.300 -0.043 0.000 1.421 156 I CB 0.127 38.103 38.000 -0.041 0.000 1.086 156 I HN 0.109 nan 8.210 nan 0.000 0.448 157 D N 3.129 123.514 120.400 -0.026 0.000 2.598 157 D HA 0.095 4.738 4.640 0.005 0.000 0.231 157 D C -0.335 175.953 176.300 -0.019 0.000 1.127 157 D CA 0.700 54.688 54.000 -0.019 0.000 1.126 157 D CB -0.258 40.534 40.800 -0.013 0.000 1.124 157 D HN 0.612 nan 8.370 nan 0.000 0.485 158 Q N 1.546 121.333 119.800 -0.021 0.000 2.545 158 Q HA 0.323 4.666 4.340 0.005 0.000 0.273 158 Q C -2.807 173.180 176.000 -0.021 0.000 0.975 158 Q CA -1.518 54.273 55.803 -0.020 0.000 0.876 158 Q CB 1.743 30.468 28.738 -0.021 0.000 1.472 158 Q HN 0.025 nan 8.270 nan 0.000 0.389 159 P HA 0.049 nan 4.420 nan 0.000 0.272 159 P C 0.616 177.902 177.300 -0.023 0.000 1.223 159 P CA -0.412 62.675 63.100 -0.022 0.000 0.784 159 P CB 0.541 32.229 31.700 -0.020 0.000 0.923 160 L N 2.240 123.449 121.223 -0.025 0.000 2.082 160 L HA -0.296 4.047 4.340 0.005 0.000 0.223 160 L C 1.869 178.723 176.870 -0.026 0.000 1.086 160 L CA 2.118 56.942 54.840 -0.026 0.000 0.793 160 L CB -1.085 40.956 42.059 -0.029 0.000 0.896 160 L HN 0.426 nan 8.230 nan 0.000 0.441 161 E N -1.094 119.092 120.200 -0.024 0.000 2.268 161 E HA -0.082 4.271 4.350 0.005 0.000 0.195 161 E C 2.085 178.672 176.600 -0.022 0.000 0.995 161 E CA 1.046 57.432 56.400 -0.023 0.000 0.836 161 E CB -0.552 29.136 29.700 -0.019 0.000 0.763 161 E HN 0.690 nan 8.360 nan 0.000 0.491 162 G N 1.129 109.916 108.800 -0.022 0.000 2.683 162 G HA2 -0.016 3.947 3.960 0.005 0.000 0.213 162 G HA3 -0.016 3.947 3.960 0.005 0.000 0.213 162 G C 1.708 176.594 174.900 -0.024 0.000 1.142 162 G CA 0.100 45.187 45.100 -0.021 0.000 0.793 162 G HN 0.144 nan 8.290 nan 0.000 0.534 163 V N 0.604 120.503 119.914 -0.025 0.000 2.535 163 V HA -0.078 4.045 4.120 0.005 0.000 0.246 163 V C 2.876 178.952 176.094 -0.029 0.000 1.045 163 V CA 0.989 63.274 62.300 -0.026 0.000 1.058 163 V CB 0.141 31.949 31.823 -0.025 0.000 0.689 163 V HN 0.217 nan 8.190 nan 0.000 0.461 164 V N 0.715 120.611 119.914 -0.031 0.000 2.307 164 V HA -0.193 3.931 4.120 0.005 0.000 0.245 164 V C 2.744 178.815 176.094 -0.038 0.000 1.045 164 V CA 2.005 64.283 62.300 -0.037 0.000 1.024 164 V CB -1.163 30.639 31.823 -0.035 0.000 0.651 164 V HN 0.522 nan 8.190 nan 0.000 0.449 165 A N 0.100 122.900 122.820 -0.032 0.000 1.898 165 A HA -0.173 4.150 4.320 0.005 0.000 0.216 165 A C 2.475 180.039 177.584 -0.034 0.000 1.181 165 A CA 2.185 54.203 52.037 -0.031 0.000 0.620 165 A CB -0.678 18.307 19.000 -0.025 0.000 0.819 165 A HN 0.524 nan 8.150 nan 0.000 0.442 166 S N -0.214 115.468 115.700 -0.031 0.000 2.368 166 S HA -0.128 4.345 4.470 0.005 0.000 0.224 166 S C 2.020 176.598 174.600 -0.038 0.000 1.029 166 S CA 1.709 59.892 58.200 -0.029 0.000 0.988 166 S CB -0.716 62.470 63.200 -0.024 0.000 0.838 166 S HN 0.670 nan 8.310 nan 0.000 0.462 167 T N 2.853 117.381 114.554 -0.042 0.000 2.665 167 T HA -0.045 4.309 4.350 0.005 0.000 0.268 167 T C 1.729 176.370 174.700 -0.099 0.000 1.035 167 T CA 1.255 63.320 62.100 -0.059 0.000 1.151 167 T CB -0.495 68.343 68.868 -0.051 0.000 0.862 167 T HN 0.301 nan 8.240 nan 0.000 0.438 168 I N 0.848 121.366 120.570 -0.086 0.000 2.286 168 I HA -0.167 4.006 4.170 0.005 0.000 0.248 168 I C 2.658 178.721 176.117 -0.091 0.000 1.115 168 I CA 1.310 62.551 61.300 -0.099 0.000 1.392 168 I CB -0.363 37.596 38.000 -0.069 0.000 1.065 168 I HN 0.363 nan 8.210 nan 0.000 0.418 169 E N 0.330 120.492 120.200 -0.063 0.000 2.031 169 E HA -0.195 4.158 4.350 0.005 0.000 0.193 169 E C 2.301 178.870 176.600 -0.051 0.000 0.994 169 E CA 1.486 57.858 56.400 -0.047 0.000 0.800 169 E CB -0.301 29.381 29.700 -0.030 0.000 0.752 169 E HN 0.287 nan 8.360 nan 0.000 0.447 170 V N 1.809 121.693 119.914 -0.051 0.000 2.568 170 V HA -0.250 3.873 4.120 0.005 0.000 0.253 170 V C 2.210 178.258 176.094 -0.076 0.000 1.072 170 V CA 1.393 63.673 62.300 -0.034 0.000 1.084 170 V CB -0.471 31.348 31.823 -0.006 0.000 0.676 170 V HN 0.266 nan 8.190 nan 0.000 0.469 171 I N -0.631 119.830 120.570 -0.182 0.000 2.286 171 I HA -0.178 3.995 4.170 0.005 0.000 0.245 171 I C 2.429 178.472 176.117 -0.123 0.000 1.104 171 I CA 1.488 62.590 61.300 -0.329 0.000 1.397 171 I CB -0.261 37.459 38.000 -0.468 0.000 1.072 171 I HN 0.249 nan 8.210 nan 0.000 0.417 172 K N 0.568 120.920 120.400 -0.081 0.000 2.243 172 K HA -0.046 4.277 4.320 0.005 0.000 0.201 172 K C 1.113 177.703 176.600 -0.017 0.000 1.051 172 K CA 0.008 56.274 56.287 -0.035 0.000 0.970 172 K CB 0.031 32.511 32.500 -0.033 0.000 0.755 172 K HN 0.157 nan 8.250 nan 0.000 0.465 173 K N 0.000 120.390 120.400 -0.017 0.000 2.780 173 K HA 0.000 4.323 4.320 0.005 0.000 0.191 173 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 173 K CB 0.000 32.502 32.500 0.003 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543