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 2uul_1_T DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVAA QADTRGEMVS VAQIDALSQM VAEANKRLDA VNRITANAST DATA SEQUENCE VVSNAARALF AEQPQLIAPG GNAYTSNRMA ACLRDMEIIL RYVTYAVFAG DATA SEQUENCE DASALEDRCL NGLRETYSAL GTPGSSVAVG VGKMKEAALA IVNDPAGITP DATA SEQUENCE GDCSALASEI AGYFDRAAAA VS 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 0.000 176.056 176.300 -0.406 0.000 1.140 1 M CA 0.000 55.087 55.300 -0.355 0.000 0.988 1 M CB 0.000 32.513 32.600 -0.145 0.000 1.302 2 F N 1.471 121.428 119.950 0.012 0.000 2.399 2 F HA 0.633 5.160 4.527 0.000 0.000 0.334 2 F C 0.400 176.209 175.800 0.015 0.000 1.097 2 F CA -0.167 57.845 58.000 0.019 0.000 1.076 2 F CB 0.887 39.898 39.000 0.018 0.000 1.162 2 F HN 0.735 nan 8.300 nan 0.000 0.495 3 D N 0.663 121.203 120.400 0.234 0.000 2.387 3 D HA 0.475 5.115 4.640 0.000 0.000 0.255 3 D C 0.955 177.276 176.300 0.035 0.000 1.081 3 D CA -0.546 53.517 54.000 0.106 0.000 0.994 3 D CB 0.803 41.656 40.800 0.088 0.000 1.127 3 D HN 0.538 nan 8.370 nan 0.000 0.513 4 A N -0.042 122.693 122.820 -0.142 0.000 1.958 4 A HA -0.196 4.124 4.320 0.000 0.000 0.221 4 A C 1.805 179.276 177.584 -0.187 0.000 1.178 4 A CA 1.419 53.327 52.037 -0.215 0.000 0.642 4 A CB -1.044 17.732 19.000 -0.374 0.000 0.816 4 A HN 0.538 nan 8.150 nan 0.000 0.453 5 F N -0.414 119.545 119.950 0.016 0.000 2.037 5 F HA -0.065 4.462 4.527 0.000 0.000 0.291 5 F C 2.812 178.610 175.800 -0.003 0.000 1.137 5 F CA 1.633 59.634 58.000 0.002 0.000 1.178 5 F CB -1.451 37.553 39.000 0.007 0.000 0.995 5 F HN 0.075 nan 8.300 nan 0.000 0.472 6 T N -0.003 114.731 114.554 0.300 0.000 2.760 6 T HA -0.296 4.054 4.350 0.000 0.000 0.269 6 T C 1.998 176.717 174.700 0.032 0.000 1.047 6 T CA 1.976 64.200 62.100 0.206 0.000 1.139 6 T CB -0.300 68.742 68.868 0.291 0.000 0.855 6 T HN -0.001 nan 8.240 nan 0.000 0.471 7 K N 1.096 121.467 120.400 -0.048 0.000 2.026 7 K HA -0.044 4.276 4.320 0.000 0.000 0.208 7 K C 1.970 178.381 176.600 -0.315 0.000 1.048 7 K CA 1.458 57.520 56.287 -0.375 0.000 0.929 7 K CB -0.815 31.586 32.500 -0.166 0.000 0.713 7 K HN 0.269 nan 8.250 nan 0.000 0.439 8 V N 1.065 120.905 119.914 -0.123 0.000 2.283 8 V HA -0.131 3.989 4.120 0.000 0.000 0.243 8 V C 2.383 178.437 176.094 -0.066 0.000 1.039 8 V CA 1.865 64.119 62.300 -0.077 0.000 1.016 8 V CB -1.228 30.591 31.823 -0.007 0.000 0.650 8 V HN 0.456 nan 8.190 nan 0.000 0.449 9 A N -0.039 122.772 122.820 -0.015 0.000 2.148 9 A HA -0.166 4.154 4.320 0.000 0.000 0.222 9 A C 2.263 179.827 177.584 -0.034 0.000 1.161 9 A CA 2.326 54.361 52.037 -0.002 0.000 0.662 9 A CB -0.576 18.445 19.000 0.035 0.000 0.799 9 A HN 0.630 nan 8.150 nan 0.000 0.466 10 A N -1.354 121.402 122.820 -0.107 0.000 1.901 10 A HA 0.025 4.345 4.320 0.000 0.000 0.210 10 A C 2.013 179.520 177.584 -0.129 0.000 1.208 10 A CA 1.123 53.076 52.037 -0.141 0.000 0.644 10 A CB -0.323 18.447 19.000 -0.384 0.000 0.863 10 A HN 0.528 nan 8.150 nan 0.000 0.454 11 Q N -0.322 119.382 119.800 -0.161 0.000 2.291 11 Q HA 0.025 4.365 4.340 0.000 0.000 0.205 11 Q C 2.181 178.145 176.000 -0.059 0.000 0.970 11 Q CA 1.088 56.827 55.803 -0.106 0.000 0.876 11 Q CB -0.278 28.396 28.738 -0.107 0.000 0.935 11 Q HN 0.677 nan 8.270 nan 0.000 0.455 12 A N 0.795 123.584 122.820 -0.051 0.000 1.929 12 A HA -0.206 4.114 4.320 0.000 0.000 0.216 12 A C 1.666 179.239 177.584 -0.019 0.000 1.176 12 A CA 1.649 53.669 52.037 -0.028 0.000 0.628 12 A CB -0.421 18.566 19.000 -0.021 0.000 0.816 12 A HN 0.368 nan 8.150 nan 0.000 0.444 13 D N -0.439 119.950 120.400 -0.017 0.000 2.117 13 D HA -0.160 4.480 4.640 0.000 0.000 0.198 13 D C 2.094 178.391 176.300 -0.004 0.000 0.982 13 D CA 2.207 56.204 54.000 -0.006 0.000 0.828 13 D CB -0.178 40.624 40.800 0.003 0.000 0.967 13 D HN 0.441 nan 8.370 nan 0.000 0.464 14 T N -2.179 112.370 114.554 -0.009 0.000 2.977 14 T HA -0.081 4.269 4.350 0.000 0.000 0.271 14 T C 1.766 176.463 174.700 -0.005 0.000 1.105 14 T CA 0.641 62.739 62.100 -0.003 0.000 1.116 14 T CB -0.247 68.619 68.868 -0.003 0.000 0.878 14 T HN 0.109 nan 8.240 nan 0.000 0.509 15 R N 0.092 120.587 120.500 -0.009 0.000 2.312 15 R HA 0.301 4.641 4.340 0.000 0.000 0.205 15 R C 1.857 178.154 176.300 -0.005 0.000 0.904 15 R CA 0.398 56.493 56.100 -0.007 0.000 1.052 15 R CB 0.084 30.378 30.300 -0.011 0.000 1.014 15 R HN 0.544 nan 8.270 nan 0.000 0.503 16 G N 2.017 110.814 108.800 -0.004 0.000 2.168 16 G HA2 -0.315 3.645 3.960 0.000 0.000 0.257 16 G HA3 -0.315 3.645 3.960 0.000 0.000 0.257 16 G C -0.170 174.728 174.900 -0.003 0.000 0.997 16 G CA 0.526 45.625 45.100 -0.002 0.000 0.708 16 G HN 0.379 nan 8.290 nan 0.000 0.520 17 E N -0.395 119.801 120.200 -0.005 0.000 2.232 17 E HA 0.687 5.037 4.350 0.000 0.000 0.265 17 E C 1.098 177.694 176.600 -0.005 0.000 1.001 17 E CA -0.847 55.549 56.400 -0.005 0.000 0.870 17 E CB 0.693 30.389 29.700 -0.006 0.000 1.175 17 E HN 0.390 nan 8.360 nan 0.000 0.407 18 M N 0.915 120.512 119.600 -0.005 0.000 2.291 18 M HA 0.285 4.765 4.480 0.000 0.000 0.324 18 M C -0.281 176.016 176.300 -0.004 0.000 1.148 18 M CA -0.950 54.347 55.300 -0.005 0.000 1.104 18 M CB 0.654 33.251 32.600 -0.005 0.000 1.483 18 M HN 0.160 nan 8.290 nan 0.000 0.467 19 V N 1.538 121.451 119.914 -0.003 0.000 2.655 19 V HA 0.069 4.189 4.120 0.000 0.000 0.300 19 V C 0.782 176.876 176.094 0.001 0.000 1.044 19 V CA -0.524 61.777 62.300 0.000 0.000 1.095 19 V CB 0.684 32.511 31.823 0.008 0.000 0.952 19 V HN 1.030 nan 8.190 nan 0.000 0.485 20 S N 3.965 119.665 115.700 0.000 0.000 2.576 20 S HA 0.158 4.628 4.470 0.000 0.000 0.276 20 S C 1.282 175.883 174.600 0.003 0.000 1.339 20 S CA -0.247 57.953 58.200 0.000 0.000 1.039 20 S CB 1.364 64.563 63.200 -0.001 0.000 0.902 20 S HN 0.850 nan 8.310 nan 0.000 0.516 21 V N 2.094 122.009 119.914 0.002 0.000 2.277 21 V HA -0.287 3.833 4.120 0.000 0.000 0.253 21 V C 2.937 179.034 176.094 0.006 0.000 1.067 21 V CA 2.260 64.562 62.300 0.004 0.000 1.047 21 V CB -2.459 29.365 31.823 0.002 0.000 0.649 21 V HN 1.093 nan 8.190 nan 0.000 0.447 22 A N 1.004 123.827 122.820 0.004 0.000 1.881 22 A HA -0.386 3.934 4.320 0.000 0.000 0.219 22 A C 2.259 179.848 177.584 0.008 0.000 1.215 22 A CA 2.953 54.993 52.037 0.005 0.000 0.648 22 A CB -0.801 18.200 19.000 0.002 0.000 0.832 22 A HN 0.787 nan 8.150 nan 0.000 0.455 23 Q N -0.841 118.964 119.800 0.009 0.000 2.245 23 Q HA 0.088 4.428 4.340 0.000 0.000 0.201 23 Q C 2.019 178.035 176.000 0.027 0.000 0.955 23 Q CA 1.137 56.949 55.803 0.014 0.000 0.870 23 Q CB -0.263 28.481 28.738 0.009 0.000 0.945 23 Q HN 0.746 nan 8.270 nan 0.000 0.461 24 I N 1.390 121.974 120.570 0.025 0.000 2.315 24 I HA -0.237 3.933 4.170 0.000 0.000 0.248 24 I C 1.475 177.614 176.117 0.037 0.000 1.117 24 I CA 0.947 62.267 61.300 0.033 0.000 1.404 24 I CB -0.226 37.785 38.000 0.018 0.000 1.071 24 I HN 0.135 nan 8.210 nan 0.000 0.419 25 D N 1.299 121.714 120.400 0.025 0.000 2.084 25 D HA -0.150 4.490 4.640 0.000 0.000 0.194 25 D C 2.307 178.623 176.300 0.026 0.000 0.990 25 D CA 1.652 55.665 54.000 0.022 0.000 0.826 25 D CB -0.259 40.549 40.800 0.013 0.000 0.971 25 D HN 0.298 nan 8.370 nan 0.000 0.453 26 A N 0.675 123.508 122.820 0.022 0.000 1.917 26 A HA -0.185 4.136 4.320 0.000 0.000 0.219 26 A C 2.406 180.007 177.584 0.028 0.000 1.182 26 A CA 1.197 53.244 52.037 0.017 0.000 0.633 26 A CB -0.867 18.139 19.000 0.009 0.000 0.819 26 A HN 0.250 nan 8.150 nan 0.000 0.448 27 L N -1.255 120.002 121.223 0.056 0.000 2.109 27 L HA -0.104 4.236 4.340 0.000 0.000 0.207 27 L C 2.825 179.768 176.870 0.120 0.000 1.086 27 L CA 1.321 56.225 54.840 0.107 0.000 0.760 27 L CB -0.332 41.849 42.059 0.204 0.000 0.910 27 L HN 0.415 nan 8.230 nan 0.000 0.437 28 S N -0.963 114.789 115.700 0.086 0.000 2.423 28 S HA -0.215 4.255 4.470 0.000 0.000 0.231 28 S C 1.869 176.501 174.600 0.052 0.000 1.014 28 S CA 1.206 59.449 58.200 0.072 0.000 0.965 28 S CB 0.018 63.244 63.200 0.044 0.000 0.785 28 S HN 0.415 nan 8.310 nan 0.000 0.495 29 Q N -0.077 119.745 119.800 0.036 0.000 2.089 29 Q HA 0.010 4.350 4.340 0.000 0.000 0.195 29 Q C 2.257 178.265 176.000 0.014 0.000 0.963 29 Q CA 0.780 56.595 55.803 0.021 0.000 0.834 29 Q CB -0.285 28.459 28.738 0.012 0.000 0.906 29 Q HN 0.455 nan 8.270 nan 0.000 0.452 30 M N 0.734 120.337 119.600 0.005 0.000 2.143 30 M HA -0.181 4.299 4.480 0.000 0.000 0.258 30 M C 1.825 178.122 176.300 -0.004 0.000 1.071 30 M CA 1.411 56.699 55.300 -0.021 0.000 1.088 30 M CB -0.497 32.064 32.600 -0.066 0.000 1.360 30 M HN 0.181 nan 8.290 nan 0.000 0.404 31 V N 0.897 120.841 119.914 0.051 0.000 2.295 31 V HA -0.245 3.875 4.120 0.000 0.000 0.246 31 V C 2.785 178.904 176.094 0.042 0.000 1.049 31 V CA 1.868 64.216 62.300 0.080 0.000 1.024 31 V CB -1.604 30.300 31.823 0.136 0.000 0.648 31 V HN 0.644 nan 8.190 nan 0.000 0.447 32 A N -0.005 122.834 122.820 0.032 0.000 1.940 32 A HA -0.220 4.100 4.320 0.000 0.000 0.219 32 A C 1.946 179.538 177.584 0.013 0.000 1.176 32 A CA 1.704 53.754 52.037 0.021 0.000 0.631 32 A CB -0.399 18.611 19.000 0.017 0.000 0.814 32 A HN 0.683 nan 8.150 nan 0.000 0.446 33 E N 0.158 120.362 120.200 0.007 0.000 2.445 33 E HA 0.281 4.631 4.350 0.000 0.000 0.189 33 E C 1.753 178.352 176.600 -0.003 0.000 1.069 33 E CA 0.274 56.675 56.400 0.002 0.000 0.871 33 E CB -0.215 29.483 29.700 -0.003 0.000 0.991 33 E HN 0.593 nan 8.360 nan 0.000 0.481 34 A N 2.579 125.398 122.820 -0.003 0.000 1.909 34 A HA -0.364 3.956 4.320 0.000 0.000 0.221 34 A C 1.910 179.491 177.584 -0.006 0.000 1.223 34 A CA 2.317 54.346 52.037 -0.013 0.000 0.658 34 A CB -0.896 18.105 19.000 0.001 0.000 0.831 34 A HN 0.344 nan 8.150 nan 0.000 0.462 35 N N -0.674 118.031 118.700 0.007 0.000 2.104 35 N HA -0.168 4.572 4.740 0.000 0.000 0.190 35 N C 1.793 177.315 175.510 0.020 0.000 1.024 35 N CA 1.543 54.603 53.050 0.016 0.000 0.853 35 N CB -0.184 38.313 38.487 0.018 0.000 1.008 35 N HN 0.553 nan 8.380 nan 0.000 0.424 36 K N 0.907 121.317 120.400 0.016 0.000 2.026 36 K HA -0.160 4.160 4.320 0.000 0.000 0.208 36 K C 2.126 178.744 176.600 0.029 0.000 1.048 36 K CA 0.877 57.176 56.287 0.021 0.000 0.929 36 K CB -0.175 32.334 32.500 0.014 0.000 0.713 36 K HN 0.164 nan 8.250 nan 0.000 0.439 37 R N 1.406 121.918 120.500 0.020 0.000 2.112 37 R HA -0.180 4.160 4.340 0.000 0.000 0.242 37 R C 2.300 178.634 176.300 0.056 0.000 1.137 37 R CA 1.566 57.683 56.100 0.029 0.000 0.944 37 R CB -0.392 29.903 30.300 -0.009 0.000 0.857 37 R HN 0.136 nan 8.270 nan 0.000 0.435 38 L N 0.506 121.756 121.223 0.046 0.000 2.046 38 L HA -0.220 4.120 4.340 0.000 0.000 0.208 38 L C 2.231 179.156 176.870 0.091 0.000 1.077 38 L CA 1.390 56.282 54.840 0.087 0.000 0.747 38 L CB -0.659 41.444 42.059 0.074 0.000 0.896 38 L HN 0.306 nan 8.230 nan 0.000 0.432 39 D N 0.415 120.854 120.400 0.064 0.000 2.116 39 D HA -0.232 4.408 4.640 0.000 0.000 0.193 39 D C 2.204 178.545 176.300 0.068 0.000 0.998 39 D CA 1.724 55.758 54.000 0.058 0.000 0.836 39 D CB -0.027 40.798 40.800 0.043 0.000 0.951 39 D HN 0.353 nan 8.370 nan 0.000 0.449 40 A N 0.988 123.852 122.820 0.073 0.000 1.884 40 A HA -0.222 4.098 4.320 0.000 0.000 0.219 40 A C 2.644 180.289 177.584 0.103 0.000 1.197 40 A CA 1.968 54.055 52.037 0.085 0.000 0.637 40 A CB -1.035 18.019 19.000 0.090 0.000 0.827 40 A HN 0.172 nan 8.150 nan 0.000 0.450 41 V N 0.682 120.671 119.914 0.125 0.000 2.295 41 V HA -0.267 3.853 4.120 0.000 0.000 0.246 41 V C 2.482 178.635 176.094 0.098 0.000 1.049 41 V CA 2.490 64.873 62.300 0.138 0.000 1.024 41 V CB -1.058 30.899 31.823 0.223 0.000 0.648 41 V HN 0.808 nan 8.190 nan 0.000 0.447 42 N N 0.020 118.776 118.700 0.092 0.000 2.188 42 N HA -0.168 4.572 4.740 0.000 0.000 0.184 42 N C 1.919 177.459 175.510 0.051 0.000 1.018 42 N CA 1.511 54.600 53.050 0.065 0.000 0.858 42 N CB -0.169 38.356 38.487 0.062 0.000 0.989 42 N HN 0.333 nan 8.380 nan 0.000 0.426 43 R N -0.151 120.382 120.500 0.054 0.000 2.070 43 R HA 0.053 4.393 4.340 0.000 0.000 0.233 43 R C 2.203 178.531 176.300 0.047 0.000 1.137 43 R CA 1.588 57.715 56.100 0.045 0.000 0.945 43 R CB -0.362 29.965 30.300 0.045 0.000 0.845 43 R HN 0.286 nan 8.270 nan 0.000 0.430 44 I N -0.290 120.318 120.570 0.064 0.000 2.099 44 I HA -0.329 3.841 4.170 0.000 0.000 0.239 44 I C 2.183 178.327 176.117 0.045 0.000 1.066 44 I CA 1.637 62.980 61.300 0.071 0.000 1.324 44 I CB -0.523 37.546 38.000 0.115 0.000 1.037 44 I HN 0.233 nan 8.210 nan 0.000 0.401 45 T N 0.817 115.391 114.554 0.033 0.000 2.607 45 T HA -0.246 4.104 4.350 0.000 0.000 0.267 45 T C 1.943 176.648 174.700 0.008 0.000 1.049 45 T CA 1.739 63.843 62.100 0.006 0.000 1.162 45 T CB -0.496 68.372 68.868 0.001 0.000 0.863 45 T HN 0.504 nan 8.240 nan 0.000 0.424 46 A N 1.021 123.851 122.820 0.016 0.000 2.245 46 A HA -0.099 4.221 4.320 0.000 0.000 0.217 46 A C 1.699 179.290 177.584 0.012 0.000 1.171 46 A CA 1.538 53.583 52.037 0.014 0.000 0.688 46 A CB -0.585 18.426 19.000 0.018 0.000 0.781 46 A HN 0.630 nan 8.150 nan 0.000 0.479 47 N N -1.807 116.901 118.700 0.015 0.000 2.197 47 N HA 0.385 5.125 4.740 0.000 0.000 0.228 47 N C 1.332 176.850 175.510 0.012 0.000 1.212 47 N CA 0.445 53.503 53.050 0.013 0.000 0.883 47 N CB 0.389 38.885 38.487 0.015 0.000 1.107 47 N HN 0.314 nan 8.380 nan 0.000 0.519 48 A N 0.740 123.566 122.820 0.009 0.000 1.884 48 A HA -0.278 4.042 4.320 0.000 0.000 0.219 48 A C 2.225 179.813 177.584 0.008 0.000 1.197 48 A CA 2.504 54.545 52.037 0.007 0.000 0.637 48 A CB -0.869 18.125 19.000 -0.010 0.000 0.827 48 A HN 0.421 nan 8.150 nan 0.000 0.450 49 S N -1.377 114.325 115.700 0.005 0.000 2.436 49 S HA -0.088 4.382 4.470 0.000 0.000 0.228 49 S C 1.790 176.394 174.600 0.007 0.000 1.014 49 S CA 1.504 59.708 58.200 0.007 0.000 0.950 49 S CB -0.983 62.221 63.200 0.006 0.000 0.784 49 S HN 0.570 nan 8.310 nan 0.000 0.504 50 T N 2.953 117.510 114.554 0.005 0.000 2.674 50 T HA -0.050 4.300 4.350 0.000 0.000 0.265 50 T C 1.962 176.660 174.700 -0.003 0.000 1.039 50 T CA 1.414 63.515 62.100 0.002 0.000 1.150 50 T CB -0.846 68.022 68.868 0.000 0.000 0.864 50 T HN 0.267 nan 8.240 nan 0.000 0.427 51 V N 1.562 121.476 119.914 0.001 0.000 2.250 51 V HA -0.217 3.903 4.120 0.000 0.000 0.250 51 V C 2.712 178.803 176.094 -0.004 0.000 1.060 51 V CA 1.774 64.073 62.300 -0.002 0.000 1.030 51 V CB -1.026 30.809 31.823 0.020 0.000 0.643 51 V HN 0.325 nan 8.190 nan 0.000 0.445 52 V N 0.719 120.637 119.914 0.007 0.000 2.229 52 V HA -0.243 3.877 4.120 0.000 0.000 0.243 52 V C 2.764 178.851 176.094 -0.011 0.000 1.042 52 V CA 2.396 64.699 62.300 0.005 0.000 1.000 52 V CB -1.064 30.770 31.823 0.018 0.000 0.637 52 V HN 0.756 nan 8.190 nan 0.000 0.446 53 S N 1.080 116.781 115.700 0.001 0.000 2.359 53 S HA -0.308 4.162 4.470 0.000 0.000 0.223 53 S C 1.878 176.469 174.600 -0.015 0.000 1.039 53 S CA 2.081 60.286 58.200 0.008 0.000 1.042 53 S CB -0.869 62.343 63.200 0.019 0.000 0.915 53 S HN 0.582 nan 8.310 nan 0.000 0.439 54 N N 2.704 121.391 118.700 -0.020 0.000 2.104 54 N HA -0.003 4.737 4.740 0.000 0.000 0.190 54 N C 2.030 177.500 175.510 -0.067 0.000 1.024 54 N CA 1.671 54.701 53.050 -0.033 0.000 0.853 54 N CB -1.125 37.345 38.487 -0.028 0.000 1.008 54 N HN 0.671 nan 8.380 nan 0.000 0.424 55 A N 0.825 123.597 122.820 -0.080 0.000 1.898 55 A HA 0.066 4.386 4.320 0.000 0.000 0.216 55 A C 2.377 179.832 177.584 -0.215 0.000 1.181 55 A CA 1.857 53.823 52.037 -0.118 0.000 0.620 55 A CB -0.860 18.086 19.000 -0.090 0.000 0.819 55 A HN 0.316 nan 8.150 nan 0.000 0.442 56 A N 0.044 122.721 122.820 -0.238 0.000 1.865 56 A HA -0.222 4.098 4.320 0.000 0.000 0.217 56 A C 2.260 179.426 177.584 -0.696 0.000 1.191 56 A CA 2.029 53.762 52.037 -0.506 0.000 0.623 56 A CB -0.597 18.271 19.000 -0.220 0.000 0.826 56 A HN 0.584 nan 8.150 nan 0.000 0.444 57 R N -0.384 119.978 120.500 -0.230 0.000 2.083 57 R HA -0.142 4.198 4.340 0.000 0.000 0.237 57 R C 2.291 178.540 176.300 -0.085 0.000 1.137 57 R CA 1.787 57.862 56.100 -0.041 0.000 0.951 57 R CB -0.499 29.818 30.300 0.029 0.000 0.851 57 R HN 0.431 nan 8.270 nan 0.000 0.434 58 A N 1.225 123.974 122.820 -0.118 0.000 1.877 58 A HA -0.168 4.152 4.320 0.000 0.000 0.216 58 A C 2.080 179.591 177.584 -0.122 0.000 1.186 58 A CA 1.380 53.365 52.037 -0.088 0.000 0.620 58 A CB -0.752 18.204 19.000 -0.074 0.000 0.822 58 A HN 0.422 nan 8.150 nan 0.000 0.443 59 L N -0.945 120.129 121.223 -0.247 0.000 1.997 59 L HA -0.204 4.136 4.340 0.000 0.000 0.216 59 L C 2.186 178.978 176.870 -0.131 0.000 1.074 59 L CA 2.292 56.972 54.840 -0.267 0.000 0.763 59 L CB -0.918 40.866 42.059 -0.458 0.000 0.890 59 L HN 0.363 nan 8.230 nan 0.000 0.434 60 F N -0.056 119.893 119.950 -0.001 0.000 2.146 60 F HA -0.032 4.495 4.527 0.000 0.000 0.298 60 F C 2.573 178.375 175.800 0.002 0.000 1.096 60 F CA 0.852 58.853 58.000 0.002 0.000 1.275 60 F CB -1.778 37.227 39.000 0.007 0.000 1.008 60 F HN 0.209 nan 8.300 nan 0.000 0.480 61 A N -0.214 122.700 122.820 0.157 0.000 1.908 61 A HA -0.241 4.079 4.320 0.000 0.000 0.218 61 A C 2.193 179.810 177.584 0.055 0.000 1.181 61 A CA 1.912 54.001 52.037 0.086 0.000 0.627 61 A CB -0.933 18.097 19.000 0.050 0.000 0.818 61 A HN 0.405 nan 8.150 nan 0.000 0.445 62 E N -0.861 119.359 120.200 0.034 0.000 2.204 62 E HA -0.100 4.250 4.350 0.000 0.000 0.194 62 E C 0.400 177.020 176.600 0.032 0.000 0.989 62 E CA 0.798 57.209 56.400 0.018 0.000 0.824 62 E CB 0.055 29.751 29.700 -0.007 0.000 0.756 62 E HN 0.688 nan 8.360 nan 0.000 0.477 63 Q N -0.737 119.100 119.800 0.062 0.000 3.244 63 Q HA 0.146 4.486 4.340 0.000 0.000 0.249 63 Q C -2.251 173.806 176.000 0.094 0.000 0.951 63 Q CA -1.443 54.400 55.803 0.067 0.000 0.740 63 Q CB 1.684 30.461 28.738 0.065 0.000 1.334 63 Q HN 0.116 nan 8.270 nan 0.000 0.448 64 P HA -0.219 nan 4.420 nan 0.000 0.221 64 P C 1.434 178.755 177.300 0.034 0.000 1.150 64 P CA 0.974 64.110 63.100 0.060 0.000 0.800 64 P CB 0.266 31.988 31.700 0.036 0.000 0.787 65 Q N 0.384 120.199 119.800 0.025 0.000 2.248 65 Q HA -0.167 4.173 4.340 0.000 0.000 0.208 65 Q C 1.907 177.913 176.000 0.009 0.000 0.984 65 Q CA 1.503 57.309 55.803 0.006 0.000 0.875 65 Q CB -1.556 27.184 28.738 0.003 0.000 0.910 65 Q HN 0.299 nan 8.270 nan 0.000 0.433 66 L N 0.782 122.029 121.223 0.040 0.000 2.083 66 L HA -0.118 4.222 4.340 0.000 0.000 0.209 66 L C 2.531 179.399 176.870 -0.004 0.000 1.083 66 L CA 1.640 56.508 54.840 0.047 0.000 0.752 66 L CB -0.372 41.769 42.059 0.138 0.000 0.899 66 L HN 0.357 nan 8.230 nan 0.000 0.433 67 I N -3.987 116.561 120.570 -0.036 0.000 4.070 67 I HA 0.320 4.490 4.170 0.000 0.000 0.328 67 I C 1.217 177.337 176.117 0.005 0.000 1.298 67 I CA -0.432 60.825 61.300 -0.073 0.000 1.173 67 I CB -0.158 37.710 38.000 -0.220 0.000 1.051 67 I HN -0.061 nan 8.210 nan 0.000 0.409 68 A N 3.006 125.806 122.820 -0.032 0.000 2.555 68 A HA 0.276 4.596 4.320 0.000 0.000 0.233 68 A C -2.260 175.179 177.584 -0.241 0.000 1.060 68 A CA -0.567 51.415 52.037 -0.092 0.000 0.759 68 A CB -0.890 18.060 19.000 -0.083 0.000 0.995 68 A HN 0.170 nan 8.150 nan 0.000 0.506 69 P HA 0.263 nan 4.420 nan 0.000 0.266 69 P C 1.129 178.039 177.300 -0.649 0.000 1.195 69 P CA 1.737 64.089 63.100 -1.245 0.000 0.768 69 P CB 0.648 31.770 31.700 -0.964 0.000 0.838 70 G N 1.390 109.853 108.800 -0.561 0.000 2.268 70 G HA2 -0.176 3.784 3.960 0.000 0.000 0.240 70 G HA3 -0.176 3.784 3.960 0.000 0.000 0.240 70 G C 0.666 175.532 174.900 -0.056 0.000 1.010 70 G CA -0.086 44.909 45.100 -0.175 0.000 0.618 70 G HN 0.895 nan 8.290 nan 0.000 0.516 71 G N -0.539 108.231 108.800 -0.050 0.000 2.599 71 G HA2 0.414 4.374 3.960 0.000 0.000 0.264 71 G HA3 0.414 4.374 3.960 0.000 0.000 0.264 71 G C 0.785 175.719 174.900 0.057 0.000 1.200 71 G CA 0.479 45.583 45.100 0.006 0.000 0.896 71 G HN 0.337 nan 8.290 nan 0.000 0.536 72 N N -0.073 118.650 118.700 0.038 0.000 2.512 72 N HA -0.049 4.691 4.740 0.000 0.000 0.183 72 N C 1.746 177.279 175.510 0.038 0.000 1.073 72 N CA 0.749 53.823 53.050 0.039 0.000 0.911 72 N CB 0.058 38.555 38.487 0.017 0.000 0.964 72 N HN 0.443 nan 8.380 nan 0.000 0.447 73 A N -0.617 122.219 122.820 0.026 0.000 2.382 73 A HA 0.076 4.396 4.320 0.000 0.000 0.228 73 A C 0.283 177.826 177.584 -0.067 0.000 1.217 73 A CA -0.495 51.518 52.037 -0.039 0.000 0.923 73 A CB -0.182 18.756 19.000 -0.104 0.000 0.979 73 A HN 0.392 nan 8.150 nan 0.000 0.515 74 Y N 2.013 122.241 120.300 -0.120 0.000 2.652 74 Y HA 0.321 4.871 4.550 0.000 0.000 0.344 74 Y C 0.946 176.803 175.900 -0.072 0.000 1.254 74 Y CA 1.712 59.752 58.100 -0.101 0.000 1.480 74 Y CB 0.090 38.508 38.460 -0.070 0.000 1.345 74 Y HN 0.825 nan 8.280 nan 0.000 0.617 75 T N 2.157 116.157 114.554 -0.924 0.000 0.541 75 T HA -0.177 4.173 4.350 0.000 0.000 0.774 75 T C 0.505 175.013 174.700 -0.319 0.000 0.992 75 T CA 0.283 61.987 62.100 -0.660 0.000 4.077 75 T CB -1.295 67.314 68.868 -0.431 0.000 2.303 75 T HN 0.923 nan 8.240 nan 0.000 0.398 76 S N 3.095 118.655 115.700 -0.232 0.000 2.355 76 S HA -0.113 4.357 4.470 0.000 0.000 0.222 76 S C 1.851 176.394 174.600 -0.095 0.000 1.031 76 S CA 1.520 59.637 58.200 -0.140 0.000 0.993 76 S CB -0.736 62.402 63.200 -0.104 0.000 0.859 76 S HN 0.934 nan 8.310 nan 0.000 0.453 77 N N 1.435 120.083 118.700 -0.085 0.000 2.157 77 N HA -0.247 4.493 4.740 0.000 0.000 0.198 77 N C 1.710 177.199 175.510 -0.036 0.000 0.987 77 N CA 2.052 55.072 53.050 -0.050 0.000 0.899 77 N CB -0.143 38.315 38.487 -0.048 0.000 1.077 77 N HN 0.346 nan 8.380 nan 0.000 0.586 78 R N -1.031 119.439 120.500 -0.051 0.000 2.062 78 R HA -0.040 4.300 4.340 0.000 0.000 0.226 78 R C 2.244 178.533 176.300 -0.017 0.000 1.125 78 R CA 1.329 57.416 56.100 -0.022 0.000 0.966 78 R CB -0.482 29.806 30.300 -0.020 0.000 0.861 78 R HN 0.360 nan 8.270 nan 0.000 0.433 79 M N 1.486 121.050 119.600 -0.060 0.000 2.073 79 M HA -0.178 4.302 4.480 0.000 0.000 0.258 79 M C 2.187 178.494 176.300 0.011 0.000 1.070 79 M CA 2.055 57.321 55.300 -0.056 0.000 1.103 79 M CB -0.500 32.028 32.600 -0.120 0.000 1.321 79 M HN 0.139 nan 8.290 nan 0.000 0.405 80 A N -0.091 122.727 122.820 -0.003 0.000 1.873 80 A HA -0.067 4.253 4.320 0.000 0.000 0.218 80 A C 2.439 180.048 177.584 0.041 0.000 1.193 80 A CA 2.745 54.793 52.037 0.019 0.000 0.629 80 A CB -1.694 17.308 19.000 0.003 0.000 0.826 80 A HN 0.759 nan 8.150 nan 0.000 0.447 81 A N -1.434 121.410 122.820 0.039 0.000 1.972 81 A HA -0.190 4.130 4.320 0.000 0.000 0.219 81 A C 2.389 180.024 177.584 0.086 0.000 1.169 81 A CA 1.813 53.885 52.037 0.059 0.000 0.635 81 A CB -1.291 17.744 19.000 0.058 0.000 0.810 81 A HN 0.906 nan 8.150 nan 0.000 0.446 82 C N -0.733 118.623 119.300 0.092 0.000 2.486 82 C HA 0.109 4.569 4.460 0.000 0.000 0.279 82 C C 2.558 177.629 174.990 0.134 0.000 1.302 82 C CA 0.841 59.933 59.018 0.124 0.000 1.720 82 C CB -1.479 26.356 27.740 0.158 0.000 2.030 82 C HN 0.580 nan 8.230 nan 0.000 0.490 83 L N 0.693 121.996 121.223 0.133 0.000 2.012 83 L HA -0.156 4.184 4.340 0.000 0.000 0.210 83 L C 3.072 179.990 176.870 0.080 0.000 1.073 83 L CA 1.970 56.875 54.840 0.108 0.000 0.748 83 L CB -0.943 41.174 42.059 0.097 0.000 0.891 83 L HN 0.377 nan 8.230 nan 0.000 0.431 84 R N 0.238 120.782 120.500 0.073 0.000 2.117 84 R HA -0.213 4.127 4.340 0.000 0.000 0.243 84 R C 1.769 178.115 176.300 0.077 0.000 1.143 84 R CA 2.156 58.294 56.100 0.063 0.000 0.968 84 R CB -0.213 30.122 30.300 0.057 0.000 0.863 84 R HN 0.378 nan 8.270 nan 0.000 0.444 85 D N -0.244 120.218 120.400 0.103 0.000 2.123 85 D HA -0.127 4.513 4.640 0.000 0.000 0.200 85 D C 2.003 178.372 176.300 0.115 0.000 0.976 85 D CA 0.944 55.023 54.000 0.131 0.000 0.831 85 D CB -0.071 40.851 40.800 0.203 0.000 0.974 85 D HN 0.137 nan 8.370 nan 0.000 0.469 86 M N 0.461 120.119 119.600 0.096 0.000 2.073 86 M HA -0.174 4.306 4.480 0.000 0.000 0.258 86 M C 2.179 178.518 176.300 0.065 0.000 1.070 86 M CA 1.410 56.755 55.300 0.075 0.000 1.103 86 M CB -0.974 31.656 32.600 0.050 0.000 1.321 86 M HN 0.154 nan 8.290 nan 0.000 0.405 87 E N 0.550 120.780 120.200 0.049 0.000 2.051 87 E HA -0.172 4.178 4.350 0.000 0.000 0.192 87 E C 2.076 178.677 176.600 0.001 0.000 0.991 87 E CA 1.102 57.514 56.400 0.020 0.000 0.799 87 E CB -0.044 29.663 29.700 0.013 0.000 0.748 87 E HN 0.460 nan 8.360 nan 0.000 0.449 88 I N 0.832 121.423 120.570 0.036 0.000 2.091 88 I HA -0.342 3.828 4.170 0.000 0.000 0.239 88 I C 2.519 178.694 176.117 0.097 0.000 1.061 88 I CA 1.243 62.584 61.300 0.068 0.000 1.317 88 I CB -0.293 37.791 38.000 0.141 0.000 1.031 88 I HN 0.196 nan 8.210 nan 0.000 0.401 89 I N 0.022 120.652 120.570 0.099 0.000 2.145 89 I HA -0.347 3.823 4.170 0.000 0.000 0.244 89 I C 2.486 178.603 176.117 0.000 0.000 1.075 89 I CA 1.379 62.727 61.300 0.080 0.000 1.332 89 I CB -0.386 37.668 38.000 0.090 0.000 1.033 89 I HN 0.251 nan 8.210 nan 0.000 0.410 90 L N 0.821 122.045 121.223 0.002 0.000 2.012 90 L HA -0.246 4.094 4.340 0.000 0.000 0.210 90 L C 2.654 179.411 176.870 -0.187 0.000 1.073 90 L CA 1.876 56.690 54.840 -0.044 0.000 0.748 90 L CB -0.632 41.454 42.059 0.045 0.000 0.891 90 L HN 0.110 nan 8.230 nan 0.000 0.431 91 R N -2.027 118.316 120.500 -0.261 0.000 2.083 91 R HA -0.237 4.103 4.340 0.000 0.000 0.237 91 R C 2.349 178.094 176.300 -0.925 0.000 1.137 91 R CA 2.135 57.889 56.100 -0.578 0.000 0.951 91 R CB -0.556 29.365 30.300 -0.631 0.000 0.851 91 R HN 0.409 nan 8.270 nan 0.000 0.434 92 Y N -0.003 119.984 120.300 -0.522 0.000 2.128 92 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 92 Y C 2.381 178.094 175.900 -0.313 0.000 1.154 92 Y CA 1.453 59.322 58.100 -0.384 0.000 1.149 92 Y CB -0.557 37.808 38.460 -0.158 0.000 0.976 92 Y HN -0.119 nan 8.280 nan 0.000 0.505 93 V N 0.005 119.793 119.914 -0.210 0.000 2.278 93 V HA -0.399 3.721 4.120 0.000 0.000 0.251 93 V C 2.552 178.511 176.094 -0.226 0.000 1.062 93 V CA 2.605 64.713 62.300 -0.320 0.000 1.038 93 V CB -1.449 29.970 31.823 -0.673 0.000 0.646 93 V HN 0.693 nan 8.190 nan 0.000 0.447 94 T N -2.159 112.258 114.554 -0.228 0.000 2.746 94 T HA -0.270 4.080 4.350 0.000 0.000 0.267 94 T C 1.840 176.567 174.700 0.044 0.000 1.039 94 T CA 1.833 63.880 62.100 -0.090 0.000 1.142 94 T CB -0.598 68.206 68.868 -0.108 0.000 0.866 94 T HN 0.381 nan 8.240 nan 0.000 0.444 95 Y N 2.648 122.886 120.300 -0.103 0.000 2.069 95 Y HA -0.066 4.484 4.550 0.000 0.000 0.278 95 Y C 3.256 179.138 175.900 -0.030 0.000 1.175 95 Y CA 0.343 58.401 58.100 -0.070 0.000 1.134 95 Y CB -1.743 36.653 38.460 -0.107 0.000 0.965 95 Y HN 0.390 nan 8.280 nan 0.000 0.498 96 A N 0.130 122.943 122.820 -0.011 0.000 1.869 96 A HA -0.242 4.078 4.320 0.000 0.000 0.218 96 A C 2.600 180.065 177.584 -0.198 0.000 1.203 96 A CA 2.881 54.701 52.037 -0.360 0.000 0.638 96 A CB -1.397 17.005 19.000 -0.997 0.000 0.831 96 A HN 0.250 nan 8.150 nan 0.000 0.450 97 V N -1.250 118.669 119.914 0.008 0.000 2.231 97 V HA -0.321 3.799 4.120 0.000 0.000 0.248 97 V C 2.300 178.516 176.094 0.202 0.000 1.054 97 V CA 2.490 64.949 62.300 0.265 0.000 1.015 97 V CB -1.068 30.910 31.823 0.259 0.000 0.638 97 V HN 0.634 nan 8.190 nan 0.000 0.444 98 F N 1.036 121.025 119.950 0.064 0.000 2.147 98 F HA -0.285 4.242 4.527 0.000 0.000 0.301 98 F C 2.043 177.857 175.800 0.023 0.000 1.084 98 F CA 1.895 59.925 58.000 0.050 0.000 1.268 98 F CB -0.182 38.855 39.000 0.062 0.000 1.009 98 F HN 0.114 nan 8.300 nan 0.000 0.486 99 A N -0.705 122.194 122.820 0.132 0.000 2.220 99 A HA 0.390 4.710 4.320 0.000 0.000 0.211 99 A C 1.733 179.288 177.584 -0.048 0.000 1.176 99 A CA 0.621 52.672 52.037 0.024 0.000 0.834 99 A CB -0.955 18.111 19.000 0.110 0.000 0.868 99 A HN 0.906 nan 8.150 nan 0.000 0.488 100 G N -0.553 108.248 108.800 0.002 0.000 2.225 100 G HA2 -0.239 3.721 3.960 0.000 0.000 0.267 100 G HA3 -0.239 3.721 3.960 0.000 0.000 0.267 100 G C -0.238 174.702 174.900 0.067 0.000 1.024 100 G CA 0.747 45.866 45.100 0.032 0.000 0.784 100 G HN 0.708 nan 8.290 nan 0.000 0.507 101 D N -2.075 118.359 120.400 0.057 0.000 2.966 101 D HA 0.650 5.290 4.640 0.000 0.000 0.222 101 D C 0.944 177.222 176.300 -0.036 0.000 1.292 101 D CA 0.377 54.421 54.000 0.073 0.000 0.907 101 D CB 0.702 41.564 40.800 0.103 0.000 1.621 101 D HN 0.442 nan 8.370 nan 0.000 0.557 102 A N 2.167 124.999 122.820 0.021 0.000 2.131 102 A HA -0.143 4.177 4.320 0.000 0.000 0.220 102 A C 2.030 179.591 177.584 -0.038 0.000 1.158 102 A CA 1.963 53.960 52.037 -0.066 0.000 0.665 102 A CB -0.706 18.374 19.000 0.133 0.000 0.795 102 A HN 0.604 nan 8.150 nan 0.000 0.460 103 S N 0.513 116.227 115.700 0.023 0.000 2.359 103 S HA -0.117 4.353 4.470 0.000 0.000 0.224 103 S C 2.132 176.711 174.600 -0.034 0.000 1.035 103 S CA 1.434 59.640 58.200 0.010 0.000 1.018 103 S CB -0.957 62.262 63.200 0.031 0.000 0.876 103 S HN 1.015 nan 8.310 nan 0.000 0.448 104 A N 1.910 124.722 122.820 -0.014 0.000 1.917 104 A HA -0.031 4.289 4.320 0.000 0.000 0.219 104 A C 2.284 179.904 177.584 0.060 0.000 1.182 104 A CA 1.819 53.885 52.037 0.048 0.000 0.633 104 A CB -0.938 18.135 19.000 0.121 0.000 0.819 104 A HN 0.560 nan 8.150 nan 0.000 0.448 105 L N -0.549 120.687 121.223 0.020 0.000 2.005 105 L HA -0.095 4.245 4.340 0.000 0.000 0.207 105 L C 2.247 179.051 176.870 -0.111 0.000 1.072 105 L CA 2.270 57.085 54.840 -0.042 0.000 0.744 105 L CB -0.595 41.417 42.059 -0.077 0.000 0.895 105 L HN 0.322 nan 8.230 nan 0.000 0.433 106 E N 0.124 120.281 120.200 -0.070 0.000 2.085 106 E HA -0.210 4.140 4.350 0.000 0.000 0.194 106 E C 1.874 178.418 176.600 -0.093 0.000 0.994 106 E CA 1.606 57.970 56.400 -0.060 0.000 0.801 106 E CB -0.266 29.423 29.700 -0.018 0.000 0.743 106 E HN 0.602 nan 8.360 nan 0.000 0.453 107 D N -0.136 120.202 120.400 -0.102 0.000 2.146 107 D HA -0.019 4.621 4.640 0.000 0.000 0.209 107 D C 1.818 178.024 176.300 -0.157 0.000 0.973 107 D CA 0.805 54.738 54.000 -0.111 0.000 0.860 107 D CB -0.173 40.564 40.800 -0.105 0.000 1.015 107 D HN 0.079 nan 8.370 nan 0.000 0.465 108 R N -0.594 119.780 120.500 -0.211 0.000 2.310 108 R HA 0.175 4.515 4.340 0.000 0.000 0.202 108 R C 1.297 177.272 176.300 -0.541 0.000 0.933 108 R CA 0.092 56.015 56.100 -0.295 0.000 1.054 108 R CB 0.321 30.515 30.300 -0.177 0.000 0.985 108 R HN 0.237 nan 8.270 nan 0.000 0.489 109 C N -1.459 117.525 119.300 -0.526 0.000 3.108 109 C HA 0.246 4.706 4.460 0.000 0.000 0.459 109 C C 1.909 176.728 174.990 -0.286 0.000 1.439 109 C CA -0.251 58.432 59.018 -0.558 0.000 2.376 109 C CB -0.265 26.933 27.740 -0.904 0.000 2.844 109 C HN 0.348 nan 8.230 nan 0.000 0.516 110 L N 1.994 123.092 121.223 -0.209 0.000 2.156 110 L HA 0.070 4.410 4.340 0.000 0.000 0.208 110 L C 0.702 177.504 176.870 -0.113 0.000 1.095 110 L CA 0.936 55.701 54.840 -0.125 0.000 0.770 110 L CB -0.850 41.165 42.059 -0.073 0.000 0.914 110 L HN 0.481 nan 8.230 nan 0.000 0.439 111 N N 0.813 119.442 118.700 -0.118 0.000 2.440 111 N HA 0.130 4.870 4.740 0.000 0.000 0.265 111 N C 0.959 176.409 175.510 -0.100 0.000 1.239 111 N CA 1.145 54.140 53.050 -0.092 0.000 0.909 111 N CB 0.711 39.148 38.487 -0.084 0.000 1.066 111 N HN 0.330 nan 8.380 nan 0.000 0.474 112 G N 2.679 111.431 108.800 -0.081 0.000 2.179 112 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 112 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 112 G C 0.745 175.571 174.900 -0.123 0.000 0.977 112 G CA 0.461 45.511 45.100 -0.084 0.000 0.641 112 G HN 0.582 nan 8.290 nan 0.000 0.533 113 L N 1.015 122.144 121.223 -0.157 0.000 2.093 113 L HA 0.224 4.564 4.340 0.000 0.000 0.208 113 L C 2.728 179.453 176.870 -0.241 0.000 1.085 113 L CA 2.818 57.493 54.840 -0.274 0.000 0.755 113 L CB -0.554 41.338 42.059 -0.279 0.000 0.904 113 L HN 0.446 nan 8.230 nan 0.000 0.435 114 R N -0.258 120.191 120.500 -0.084 0.000 2.103 114 R HA -0.189 4.151 4.340 0.000 0.000 0.242 114 R C 1.915 178.226 176.300 0.018 0.000 1.142 114 R CA 1.880 57.990 56.100 0.016 0.000 0.960 114 R CB -0.281 30.037 30.300 0.030 0.000 0.858 114 R HN 0.585 nan 8.270 nan 0.000 0.439 115 E N -0.421 119.764 120.200 -0.024 0.000 2.216 115 E HA -0.072 4.278 4.350 0.000 0.000 0.192 115 E C 1.742 178.332 176.600 -0.017 0.000 0.988 115 E CA 1.272 57.667 56.400 -0.009 0.000 0.834 115 E CB -0.472 29.219 29.700 -0.014 0.000 0.772 115 E HN 0.298 nan 8.360 nan 0.000 0.479 116 T N 1.304 115.811 114.554 -0.080 0.000 2.674 116 T HA -0.145 4.205 4.350 0.000 0.000 0.265 116 T C 1.599 176.304 174.700 0.010 0.000 1.039 116 T CA 1.491 63.538 62.100 -0.088 0.000 1.150 116 T CB -0.428 68.324 68.868 -0.194 0.000 0.864 116 T HN 0.109 nan 8.240 nan 0.000 0.427 117 Y N 1.502 121.806 120.300 0.007 0.000 2.070 117 Y HA -0.126 4.424 4.550 0.000 0.000 0.280 117 Y C 3.102 179.009 175.900 0.013 0.000 1.148 117 Y CA 0.465 58.573 58.100 0.013 0.000 1.125 117 Y CB -1.377 37.093 38.460 0.016 0.000 0.975 117 Y HN 0.146 nan 8.280 nan 0.000 0.492 118 S N -0.337 115.469 115.700 0.177 0.000 2.378 118 S HA -0.334 4.136 4.470 0.000 0.000 0.229 118 S C 2.325 176.969 174.600 0.074 0.000 1.052 118 S CA 1.817 60.076 58.200 0.099 0.000 1.084 118 S CB -0.734 62.507 63.200 0.068 0.000 0.950 118 S HN 0.511 nan 8.310 nan 0.000 0.440 119 A N 0.793 123.650 122.820 0.061 0.000 1.902 119 A HA 0.019 4.339 4.320 0.000 0.000 0.217 119 A C 2.211 179.827 177.584 0.053 0.000 1.181 119 A CA 1.509 53.572 52.037 0.044 0.000 0.623 119 A CB -0.725 18.292 19.000 0.027 0.000 0.818 119 A HN 0.578 nan 8.150 nan 0.000 0.443 120 L N -1.608 119.662 121.223 0.078 0.000 2.201 120 L HA 0.049 4.389 4.340 0.000 0.000 0.212 120 L C 1.851 178.763 176.870 0.071 0.000 1.105 120 L CA 0.848 55.738 54.840 0.082 0.000 0.775 120 L CB -0.334 41.800 42.059 0.126 0.000 0.913 120 L HN 0.637 nan 8.230 nan 0.000 0.440 121 G N -0.392 108.451 108.800 0.073 0.000 2.131 121 G HA2 -0.229 3.731 3.960 0.000 0.000 0.223 121 G HA3 -0.229 3.731 3.960 0.000 0.000 0.223 121 G C 0.259 175.181 174.900 0.035 0.000 0.990 121 G CA 0.139 45.269 45.100 0.049 0.000 0.671 121 G HN 0.243 nan 8.290 nan 0.000 0.521 122 T N 3.126 117.707 114.554 0.045 0.000 2.884 122 T HA 0.486 4.836 4.350 0.000 0.000 0.298 122 T C -1.892 172.752 174.700 -0.094 0.000 0.998 122 T CA -0.291 61.774 62.100 -0.058 0.000 1.124 122 T CB 1.719 70.487 68.868 -0.165 0.000 0.931 122 T HN 0.218 nan 8.240 nan 0.000 0.531 123 P HA 0.217 nan 4.420 nan 0.000 0.279 123 P C 1.067 178.288 177.300 -0.132 0.000 1.318 123 P CA -0.279 62.773 63.100 -0.080 0.000 0.819 123 P CB 0.768 32.442 31.700 -0.043 0.000 0.927 124 G N 3.814 112.567 108.800 -0.078 0.000 2.446 124 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 124 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 124 G C 1.558 176.437 174.900 -0.035 0.000 1.168 124 G CA 1.070 46.139 45.100 -0.052 0.000 0.771 124 G HN 0.524 nan 8.290 nan 0.000 0.551 125 S N 0.783 116.475 115.700 -0.013 0.000 2.407 125 S HA -0.179 4.291 4.470 0.000 0.000 0.235 125 S C 2.410 177.000 174.600 -0.017 0.000 1.036 125 S CA 1.912 60.109 58.200 -0.004 0.000 1.013 125 S CB -0.485 62.715 63.200 0.000 0.000 0.820 125 S HN 0.292 nan 8.310 nan 0.000 0.476 126 S N 1.460 117.138 115.700 -0.037 0.000 2.345 126 S HA 0.000 4.470 4.470 0.000 0.000 0.219 126 S C 2.061 176.629 174.600 -0.053 0.000 1.031 126 S CA 1.113 59.289 58.200 -0.040 0.000 0.984 126 S CB -0.655 62.524 63.200 -0.034 0.000 0.874 126 S HN 0.429 nan 8.310 nan 0.000 0.451 127 V N 2.542 122.401 119.914 -0.092 0.000 2.282 127 V HA -0.283 3.837 4.120 0.000 0.000 0.249 127 V C 2.698 178.793 176.094 0.001 0.000 1.057 127 V CA 1.841 64.100 62.300 -0.068 0.000 1.032 127 V CB -1.407 30.342 31.823 -0.124 0.000 0.645 127 V HN 0.542 nan 8.190 nan 0.000 0.447 128 A N -0.157 122.671 122.820 0.014 0.000 1.873 128 A HA -0.222 4.098 4.320 0.000 0.000 0.218 128 A C 2.419 180.013 177.584 0.017 0.000 1.193 128 A CA 2.481 54.539 52.037 0.036 0.000 0.629 128 A CB -0.937 18.084 19.000 0.035 0.000 0.826 128 A HN 0.340 nan 8.150 nan 0.000 0.447 129 V N -0.055 119.855 119.914 -0.007 0.000 2.332 129 V HA -0.237 3.883 4.120 0.000 0.000 0.248 129 V C 2.818 178.889 176.094 -0.037 0.000 1.055 129 V CA 2.124 64.411 62.300 -0.023 0.000 1.038 129 V CB -1.560 30.244 31.823 -0.033 0.000 0.651 129 V HN 0.666 nan 8.190 nan 0.000 0.450 130 G N -0.326 108.445 108.800 -0.048 0.000 2.459 130 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 130 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 130 G C 1.694 176.586 174.900 -0.013 0.000 1.183 130 G CA 1.284 46.346 45.100 -0.064 0.000 0.776 130 G HN 0.372 nan 8.290 nan 0.000 0.552 131 V N 1.689 121.626 119.914 0.038 0.000 2.255 131 V HA -0.140 3.981 4.120 0.000 0.000 0.247 131 V C 3.191 179.331 176.094 0.076 0.000 1.051 131 V CA 2.215 64.583 62.300 0.113 0.000 1.018 131 V CB -1.204 30.712 31.823 0.155 0.000 0.641 131 V HN 0.465 nan 8.190 nan 0.000 0.445 132 G N -0.607 108.210 108.800 0.029 0.000 2.469 132 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 132 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 132 G C 1.673 176.518 174.900 -0.092 0.000 1.136 132 G CA 1.069 46.154 45.100 -0.026 0.000 0.759 132 G HN 0.492 nan 8.290 nan 0.000 0.562 133 K N -0.559 119.792 120.400 -0.080 0.000 2.097 133 K HA 0.103 4.423 4.320 0.000 0.000 0.205 133 K C 2.672 179.189 176.600 -0.137 0.000 1.050 133 K CA 0.989 57.215 56.287 -0.101 0.000 0.938 133 K CB -0.199 32.246 32.500 -0.091 0.000 0.718 133 K HN 0.296 nan 8.250 nan 0.000 0.442 134 M N 0.939 120.464 119.600 -0.125 0.000 2.117 134 M HA -0.198 4.282 4.480 0.000 0.000 0.262 134 M C 2.328 178.340 176.300 -0.480 0.000 1.065 134 M CA 1.501 56.709 55.300 -0.154 0.000 1.114 134 M CB -0.191 32.429 32.600 0.034 0.000 1.361 134 M HN 0.027 nan 8.290 nan 0.000 0.408 135 K N 0.747 120.684 120.400 -0.772 0.000 2.020 135 K HA -0.234 4.086 4.320 0.000 0.000 0.212 135 K C 1.727 177.978 176.600 -0.583 0.000 1.050 135 K CA 1.810 57.354 56.287 -1.238 0.000 0.929 135 K CB -0.221 31.860 32.500 -0.699 0.000 0.714 135 K HN 0.409 nan 8.250 nan 0.000 0.443 136 E N -0.561 119.444 120.200 -0.324 0.000 2.110 136 E HA -0.179 4.171 4.350 0.000 0.000 0.193 136 E C 1.830 178.330 176.600 -0.166 0.000 0.988 136 E CA 1.127 57.410 56.400 -0.195 0.000 0.804 136 E CB -0.033 29.587 29.700 -0.132 0.000 0.745 136 E HN 0.449 nan 8.360 nan 0.000 0.458 137 A N 0.896 123.612 122.820 -0.174 0.000 1.930 137 A HA 0.071 4.391 4.320 0.000 0.000 0.215 137 A C 2.286 179.808 177.584 -0.103 0.000 1.176 137 A CA 1.206 53.175 52.037 -0.114 0.000 0.632 137 A CB -0.315 18.631 19.000 -0.091 0.000 0.819 137 A HN 0.290 nan 8.150 nan 0.000 0.445 138 A N 0.154 122.878 122.820 -0.160 0.000 1.877 138 A HA -0.059 4.261 4.320 0.000 0.000 0.216 138 A C 2.167 179.718 177.584 -0.054 0.000 1.186 138 A CA 1.491 53.479 52.037 -0.081 0.000 0.620 138 A CB -0.696 18.259 19.000 -0.076 0.000 0.822 138 A HN 0.450 nan 8.150 nan 0.000 0.443 139 L N -0.742 120.415 121.223 -0.110 0.000 1.989 139 L HA -0.263 4.077 4.340 0.000 0.000 0.211 139 L C 3.174 180.022 176.870 -0.037 0.000 1.071 139 L CA 1.273 56.079 54.840 -0.057 0.000 0.749 139 L CB -0.750 41.260 42.059 -0.081 0.000 0.890 139 L HN 0.469 nan 8.230 nan 0.000 0.431 140 A N 0.384 123.174 122.820 -0.050 0.000 1.903 140 A HA -0.269 4.051 4.320 0.000 0.000 0.219 140 A C 2.182 179.756 177.584 -0.018 0.000 1.191 140 A CA 2.125 54.142 52.037 -0.033 0.000 0.638 140 A CB -0.868 18.109 19.000 -0.039 0.000 0.823 140 A HN 0.424 nan 8.150 nan 0.000 0.451 141 I N -0.265 120.296 120.570 -0.015 0.000 2.394 141 I HA -0.196 3.974 4.170 0.000 0.000 0.251 141 I C 2.532 178.657 176.117 0.013 0.000 1.136 141 I CA 1.596 62.896 61.300 0.001 0.000 1.425 141 I CB -0.302 37.701 38.000 0.006 0.000 1.079 141 I HN 0.417 nan 8.210 nan 0.000 0.425 142 V N 0.026 119.951 119.914 0.019 0.000 2.446 142 V HA -0.090 4.030 4.120 0.000 0.000 0.244 142 V C 1.879 177.984 176.094 0.018 0.000 1.039 142 V CA 1.576 63.893 62.300 0.028 0.000 1.045 142 V CB -0.647 31.204 31.823 0.046 0.000 0.681 142 V HN 0.358 nan 8.190 nan 0.000 0.459 143 N N 1.257 119.962 118.700 0.008 0.000 2.573 143 N HA -0.076 4.664 4.740 0.000 0.000 0.187 143 N C 0.456 175.968 175.510 0.002 0.000 1.107 143 N CA 1.041 54.093 53.050 0.003 0.000 0.918 143 N CB -0.657 37.828 38.487 -0.003 0.000 0.966 143 N HN 0.731 nan 8.380 nan 0.000 0.448 144 D N 1.553 121.954 120.400 0.003 0.000 2.412 144 D HA 0.024 4.664 4.640 0.000 0.000 0.257 144 D C -1.537 174.765 176.300 0.004 0.000 1.217 144 D CA -1.398 52.603 54.000 0.002 0.000 0.897 144 D CB 1.116 41.917 40.800 0.002 0.000 1.132 144 D HN 0.065 nan 8.370 nan 0.000 0.493 145 P HA 0.119 nan 4.420 nan 0.000 0.231 145 P C -0.180 177.123 177.300 0.005 0.000 1.168 145 P CA 0.035 63.137 63.100 0.004 0.000 0.779 145 P CB 0.065 31.766 31.700 0.002 0.000 0.844 146 A N 0.679 123.501 122.820 0.004 0.000 2.587 146 A HA 0.356 4.676 4.320 0.000 0.000 0.233 146 A C 1.592 179.181 177.584 0.007 0.000 1.049 146 A CA 0.705 52.745 52.037 0.005 0.000 0.754 146 A CB -1.271 17.732 19.000 0.004 0.000 0.977 146 A HN 0.380 nan 8.150 nan 0.000 0.509 147 G N 0.714 109.519 108.800 0.007 0.000 2.296 147 G HA2 -0.229 3.731 3.960 0.000 0.000 0.282 147 G HA3 -0.229 3.731 3.960 0.000 0.000 0.282 147 G C 0.013 174.919 174.900 0.011 0.000 1.014 147 G CA 0.969 46.074 45.100 0.009 0.000 0.812 147 G HN 1.176 nan 8.290 nan 0.000 0.508 148 I N -0.712 119.864 120.570 0.010 0.000 2.894 148 I HA 0.359 4.529 4.170 0.000 0.000 0.302 148 I C 0.442 176.566 176.117 0.010 0.000 1.188 148 I CA -0.907 60.400 61.300 0.012 0.000 1.014 148 I CB 1.822 39.831 38.000 0.014 0.000 1.242 148 I HN 0.005 nan 8.210 nan 0.000 0.430 149 T N 6.357 120.918 114.554 0.011 0.000 2.871 149 T HA 0.123 4.473 4.350 0.000 0.000 0.296 149 T C -2.316 172.389 174.700 0.009 0.000 0.998 149 T CA -0.363 61.742 62.100 0.009 0.000 1.162 149 T CB -0.275 68.599 68.868 0.010 0.000 0.947 149 T HN 0.278 nan 8.240 nan 0.000 0.536 150 P HA 0.509 nan 4.420 nan 0.000 0.269 150 P C 0.212 177.516 177.300 0.006 0.000 1.209 150 P CA -0.115 62.989 63.100 0.006 0.000 0.776 150 P CB 0.726 32.429 31.700 0.004 0.000 0.876 151 G N 0.496 109.299 108.800 0.005 0.000 2.495 151 G HA2 0.367 4.327 3.960 0.000 0.000 0.294 151 G HA3 0.367 4.327 3.960 0.000 0.000 0.294 151 G C -1.993 172.909 174.900 0.004 0.000 1.397 151 G CA -0.609 44.494 45.100 0.005 0.000 0.790 151 G HN 0.492 nan 8.290 nan 0.000 0.486 152 D N -1.084 119.318 120.400 0.003 0.000 2.313 152 D HA 0.448 5.088 4.640 0.000 0.000 0.239 152 D C 0.668 176.969 176.300 0.002 0.000 1.142 152 D CA -0.337 53.663 54.000 0.001 0.000 0.847 152 D CB 0.865 41.664 40.800 -0.001 0.000 1.082 152 D HN 0.312 nan 8.370 nan 0.000 0.480 153 C N 2.867 122.168 119.300 0.002 0.000 2.780 153 C HA 0.100 4.560 4.460 0.000 0.000 0.287 153 C C 2.310 177.300 174.990 -0.000 0.000 1.288 153 C CA 0.187 59.207 59.018 0.004 0.000 1.713 153 C CB -1.690 26.056 27.740 0.009 0.000 1.955 153 C HN 0.808 nan 8.230 nan 0.000 0.613 154 S N 1.590 117.288 115.700 -0.004 0.000 2.402 154 S HA -0.091 4.379 4.470 0.000 0.000 0.229 154 S C 1.954 176.546 174.600 -0.013 0.000 1.021 154 S CA 1.462 59.658 58.200 -0.008 0.000 0.974 154 S CB -0.209 62.986 63.200 -0.008 0.000 0.800 154 S HN 0.588 nan 8.310 nan 0.000 0.484 155 A N 1.728 124.540 122.820 -0.014 0.000 1.873 155 A HA 0.156 4.476 4.320 0.000 0.000 0.215 155 A C 2.226 179.793 177.584 -0.027 0.000 1.186 155 A CA 1.417 53.441 52.037 -0.021 0.000 0.616 155 A CB -1.010 17.979 19.000 -0.019 0.000 0.823 155 A HN 0.523 nan 8.150 nan 0.000 0.442 156 L N 0.002 121.215 121.223 -0.017 0.000 2.012 156 L HA -0.150 4.190 4.340 0.000 0.000 0.210 156 L C 2.767 179.630 176.870 -0.012 0.000 1.073 156 L CA 2.245 57.078 54.840 -0.011 0.000 0.748 156 L CB -0.836 41.228 42.059 0.008 0.000 0.891 156 L HN 0.379 nan 8.230 nan 0.000 0.431 157 A N -2.000 120.817 122.820 -0.004 0.000 1.908 157 A HA -0.262 4.058 4.320 0.000 0.000 0.218 157 A C 2.540 180.114 177.584 -0.016 0.000 1.181 157 A CA 2.125 54.163 52.037 0.001 0.000 0.627 157 A CB -1.103 17.896 19.000 -0.001 0.000 0.818 157 A HN 0.506 nan 8.150 nan 0.000 0.445 158 S N -1.068 114.612 115.700 -0.034 0.000 2.368 158 S HA -0.187 4.283 4.470 0.000 0.000 0.224 158 S C 2.053 176.595 174.600 -0.097 0.000 1.029 158 S CA 1.541 59.711 58.200 -0.049 0.000 0.988 158 S CB -0.304 62.869 63.200 -0.045 0.000 0.838 158 S HN 0.704 nan 8.310 nan 0.000 0.462 159 E N 0.283 120.400 120.200 -0.138 0.000 2.058 159 E HA -0.146 4.204 4.350 0.000 0.000 0.194 159 E C 2.005 178.341 176.600 -0.441 0.000 0.997 159 E CA 1.411 57.633 56.400 -0.297 0.000 0.801 159 E CB -0.215 29.338 29.700 -0.245 0.000 0.746 159 E HN 0.574 nan 8.360 nan 0.000 0.450 160 I N 0.884 121.351 120.570 -0.172 0.000 2.179 160 I HA -0.258 3.912 4.170 0.000 0.000 0.242 160 I C 2.640 178.846 176.117 0.149 0.000 1.088 160 I CA 0.918 62.231 61.300 0.023 0.000 1.357 160 I CB -0.401 37.696 38.000 0.161 0.000 1.051 160 I HN 0.191 nan 8.210 nan 0.000 0.409 161 A N 1.128 124.004 122.820 0.093 0.000 1.903 161 A HA -0.233 4.087 4.320 0.000 0.000 0.219 161 A C 2.440 180.082 177.584 0.097 0.000 1.191 161 A CA 2.250 54.356 52.037 0.116 0.000 0.638 161 A CB -1.631 17.384 19.000 0.026 0.000 0.823 161 A HN 0.481 nan 8.150 nan 0.000 0.451 162 G N -1.285 107.483 108.800 -0.053 0.000 2.529 162 G HA2 -0.290 3.670 3.960 0.000 0.000 0.219 162 G HA3 -0.290 3.670 3.960 0.000 0.000 0.219 162 G C 1.425 176.351 174.900 0.043 0.000 1.177 162 G CA 1.431 46.489 45.100 -0.071 0.000 0.773 162 G HN 0.525 nan 8.290 nan 0.000 0.573 163 Y N 0.242 120.576 120.300 0.057 0.000 2.097 163 Y HA -0.029 4.521 4.550 0.000 0.000 0.282 163 Y C 2.648 178.529 175.900 -0.031 0.000 1.152 163 Y CA 0.577 58.666 58.100 -0.019 0.000 1.136 163 Y CB -1.373 37.029 38.460 -0.095 0.000 0.975 163 Y HN 0.178 nan 8.280 nan 0.000 0.498 164 F N 0.511 120.569 119.950 0.181 0.000 2.091 164 F HA -0.262 4.265 4.527 0.000 0.000 0.299 164 F C 2.213 178.059 175.800 0.077 0.000 1.103 164 F CA 1.931 59.993 58.000 0.103 0.000 1.228 164 F CB -0.664 38.375 39.000 0.064 0.000 0.984 164 F HN 0.044 nan 8.300 nan 0.000 0.477 165 D N -0.276 120.271 120.400 0.246 0.000 2.144 165 D HA -0.146 4.494 4.640 0.000 0.000 0.199 165 D C 2.366 178.735 176.300 0.115 0.000 0.984 165 D CA 1.088 55.176 54.000 0.147 0.000 0.834 165 D CB -0.278 40.581 40.800 0.098 0.000 0.955 165 D HN 0.353 nan 8.370 nan 0.000 0.465 166 R N 0.641 121.212 120.500 0.117 0.000 2.153 166 R HA 0.184 4.524 4.340 0.000 0.000 0.218 166 R C 2.062 178.409 176.300 0.079 0.000 1.072 166 R CA 0.979 57.133 56.100 0.091 0.000 0.990 166 R CB -0.372 29.983 30.300 0.092 0.000 0.889 166 R HN 0.013 nan 8.270 nan 0.000 0.452 167 A N 2.328 125.199 122.820 0.086 0.000 1.851 167 A HA -0.117 4.203 4.320 0.000 0.000 0.216 167 A C 2.618 180.256 177.584 0.091 0.000 1.195 167 A CA 2.139 54.219 52.037 0.071 0.000 0.622 167 A CB -1.024 18.016 19.000 0.067 0.000 0.831 167 A HN 0.510 nan 8.150 nan 0.000 0.444 168 A N -0.237 122.651 122.820 0.113 0.000 1.873 168 A HA 0.039 4.359 4.320 0.000 0.000 0.218 168 A C 2.574 180.206 177.584 0.079 0.000 1.193 168 A CA 2.857 54.953 52.037 0.099 0.000 0.629 168 A CB -1.327 17.731 19.000 0.098 0.000 0.826 168 A HN 1.333 nan 8.150 nan 0.000 0.447 169 A N -0.356 122.507 122.820 0.071 0.000 1.948 169 A HA 0.092 4.412 4.320 0.000 0.000 0.220 169 A C 2.326 179.943 177.584 0.055 0.000 1.177 169 A CA 2.152 54.223 52.037 0.057 0.000 0.636 169 A CB -0.957 18.075 19.000 0.053 0.000 0.815 169 A HN 1.289 nan 8.150 nan 0.000 0.449 170 A N -0.557 122.297 122.820 0.057 0.000 2.239 170 A HA 0.261 4.582 4.320 0.000 0.000 0.209 170 A C 1.418 179.038 177.584 0.061 0.000 1.171 170 A CA 1.398 53.462 52.037 0.045 0.000 0.768 170 A CB -0.656 18.360 19.000 0.027 0.000 0.790 170 A HN 1.278 nan 8.150 nan 0.000 0.478 171 V N -4.291 115.676 119.914 0.089 0.000 3.199 171 V HA 0.347 4.467 4.120 0.000 0.000 0.331 171 V C 0.125 176.282 176.094 0.105 0.000 1.446 171 V CA 0.088 62.471 62.300 0.137 0.000 1.120 171 V CB -0.597 31.366 31.823 0.233 0.000 1.051 171 V HN 0.168 nan 8.190 nan 0.000 0.495 172 S N 0.000 115.742 115.700 0.070 0.000 2.498 172 S HA 0.000 4.470 4.470 0.000 0.000 0.327 172 S CA 0.000 58.230 58.200 0.049 0.000 1.107 172 S CB 0.000 63.224 63.200 0.039 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517