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_D DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVVS QADTRGEMVS VAQIDALSQM VAEANKRLDV VNRITSNAST DATA SEQUENCE VVSNAARSLF AEQPQLIAPG GNAYTSNRMA ACLRDMEIIL RYVTYAVFAG DATA SEQUENCE DASVLEDRCL 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 0.000 176.062 176.300 -0.396 0.000 1.140 1 M CA 0.000 55.089 55.300 -0.352 0.000 0.988 1 M CB 0.000 32.515 32.600 -0.141 0.000 1.302 2 F N 1.101 121.060 119.950 0.015 0.000 2.458 2 F HA 0.711 5.238 4.527 0.000 0.000 0.330 2 F C 0.106 175.919 175.800 0.022 0.000 1.082 2 F CA -0.267 57.747 58.000 0.023 0.000 0.995 2 F CB 1.210 40.222 39.000 0.020 0.000 1.170 2 F HN 0.745 nan 8.300 nan 0.000 0.478 3 D N 0.463 121.007 120.400 0.239 0.000 2.384 3 D HA 0.506 5.146 4.640 0.000 0.000 0.250 3 D C 0.864 177.197 176.300 0.056 0.000 1.029 3 D CA -0.641 53.431 54.000 0.121 0.000 0.990 3 D CB 0.933 41.801 40.800 0.113 0.000 1.175 3 D HN 0.539 nan 8.370 nan 0.000 0.532 4 A N -0.187 122.562 122.820 -0.117 0.000 1.997 4 A HA -0.162 4.158 4.320 0.000 0.000 0.221 4 A C 1.749 179.220 177.584 -0.189 0.000 1.172 4 A CA 1.327 53.239 52.037 -0.207 0.000 0.645 4 A CB -1.015 17.767 19.000 -0.363 0.000 0.813 4 A HN 0.528 nan 8.150 nan 0.000 0.454 5 F N -0.465 119.494 119.950 0.014 0.000 2.059 5 F HA -0.045 4.482 4.527 0.000 0.000 0.289 5 F C 2.783 178.581 175.800 -0.004 0.000 1.128 5 F CA 1.627 59.628 58.000 0.001 0.000 1.181 5 F CB -1.402 37.601 39.000 0.005 0.000 1.012 5 F HN 0.056 nan 8.300 nan 0.000 0.473 6 T N 0.146 114.869 114.554 0.282 0.000 2.714 6 T HA -0.304 4.046 4.350 0.000 0.000 0.268 6 T C 1.986 176.700 174.700 0.023 0.000 1.036 6 T CA 2.013 64.227 62.100 0.189 0.000 1.148 6 T CB -0.309 68.725 68.868 0.277 0.000 0.856 6 T HN -0.011 nan 8.240 nan 0.000 0.462 7 K N 1.152 121.524 120.400 -0.047 0.000 2.009 7 K HA -0.056 4.264 4.320 0.000 0.000 0.210 7 K C 2.020 178.442 176.600 -0.295 0.000 1.049 7 K CA 1.520 57.590 56.287 -0.362 0.000 0.929 7 K CB -0.930 31.474 32.500 -0.160 0.000 0.714 7 K HN 0.259 nan 8.250 nan 0.000 0.440 8 V N 0.328 120.173 119.914 -0.116 0.000 2.261 8 V HA -0.233 3.887 4.120 0.000 0.000 0.246 8 V C 2.412 178.467 176.094 -0.065 0.000 1.047 8 V CA 1.766 64.021 62.300 -0.074 0.000 1.015 8 V CB -0.621 31.196 31.823 -0.011 0.000 0.642 8 V HN 0.169 nan 8.190 nan 0.000 0.446 9 V N 1.163 121.064 119.914 -0.021 0.000 2.236 9 V HA -0.381 3.739 4.120 0.000 0.000 0.255 9 V C 2.835 178.900 176.094 -0.049 0.000 1.068 9 V CA 2.896 65.188 62.300 -0.013 0.000 1.044 9 V CB -1.317 30.522 31.823 0.025 0.000 0.653 9 V HN 0.768 nan 8.190 nan 0.000 0.448 10 S N -0.434 115.201 115.700 -0.108 0.000 2.370 10 S HA -0.351 4.119 4.470 0.000 0.000 0.226 10 S C 1.949 176.478 174.600 -0.119 0.000 1.033 10 S CA 2.245 60.370 58.200 -0.125 0.000 1.011 10 S CB -0.540 62.501 63.200 -0.266 0.000 0.852 10 S HN 0.729 nan 8.310 nan 0.000 0.457 11 Q N 0.618 120.326 119.800 -0.153 0.000 2.167 11 Q HA 0.125 4.465 4.340 0.000 0.000 0.202 11 Q C 2.560 178.526 176.000 -0.056 0.000 0.970 11 Q CA 1.321 57.063 55.803 -0.102 0.000 0.855 11 Q CB -0.452 28.224 28.738 -0.104 0.000 0.911 11 Q HN 0.810 nan 8.270 nan 0.000 0.438 12 A N 0.819 123.610 122.820 -0.048 0.000 1.929 12 A HA -0.202 4.118 4.320 0.000 0.000 0.216 12 A C 1.664 179.237 177.584 -0.018 0.000 1.176 12 A CA 1.655 53.676 52.037 -0.027 0.000 0.628 12 A CB -0.403 18.585 19.000 -0.020 0.000 0.816 12 A HN 0.362 nan 8.150 nan 0.000 0.444 13 D N -0.509 119.880 120.400 -0.018 0.000 2.117 13 D HA -0.152 4.488 4.640 0.000 0.000 0.198 13 D C 2.113 178.410 176.300 -0.004 0.000 0.982 13 D CA 2.172 56.168 54.000 -0.006 0.000 0.828 13 D CB -0.180 40.622 40.800 0.002 0.000 0.967 13 D HN 0.433 nan 8.370 nan 0.000 0.464 14 T N -2.032 112.516 114.554 -0.009 0.000 2.929 14 T HA -0.104 4.246 4.350 0.000 0.000 0.271 14 T C 1.798 176.494 174.700 -0.006 0.000 1.085 14 T CA 0.699 62.797 62.100 -0.004 0.000 1.125 14 T CB -0.292 68.573 68.868 -0.004 0.000 0.874 14 T HN 0.114 nan 8.240 nan 0.000 0.494 15 R N 0.256 120.750 120.500 -0.009 0.000 2.317 15 R HA 0.302 4.642 4.340 0.000 0.000 0.208 15 R C 1.886 178.183 176.300 -0.005 0.000 0.914 15 R CA 0.392 56.488 56.100 -0.007 0.000 1.060 15 R CB -0.015 30.279 30.300 -0.010 0.000 1.015 15 R HN 0.563 nan 8.270 nan 0.000 0.498 16 G N 1.776 110.574 108.800 -0.004 0.000 2.153 16 G HA2 -0.313 3.647 3.960 0.000 0.000 0.252 16 G HA3 -0.313 3.647 3.960 0.000 0.000 0.252 16 G C -0.165 174.734 174.900 -0.003 0.000 0.994 16 G CA 0.420 45.519 45.100 -0.002 0.000 0.698 16 G HN 0.385 nan 8.290 nan 0.000 0.521 17 E N -0.379 119.818 120.200 -0.005 0.000 2.222 17 E HA 0.702 5.052 4.350 0.000 0.000 0.267 17 E C 1.020 177.617 176.600 -0.005 0.000 0.963 17 E CA -0.888 55.509 56.400 -0.005 0.000 0.837 17 E CB 0.770 30.466 29.700 -0.006 0.000 1.183 17 E HN 0.373 nan 8.360 nan 0.000 0.403 18 M N 1.001 120.599 119.600 -0.004 0.000 2.291 18 M HA 0.290 4.770 4.480 0.000 0.000 0.324 18 M C -0.271 176.027 176.300 -0.003 0.000 1.148 18 M CA -0.973 54.325 55.300 -0.004 0.000 1.104 18 M CB 0.651 33.248 32.600 -0.004 0.000 1.483 18 M HN 0.162 nan 8.290 nan 0.000 0.467 19 V N 1.486 121.399 119.914 -0.001 0.000 2.585 19 V HA 0.068 4.188 4.120 0.000 0.000 0.296 19 V C 0.805 176.900 176.094 0.002 0.000 1.035 19 V CA -0.538 61.763 62.300 0.001 0.000 1.084 19 V CB 0.547 32.375 31.823 0.009 0.000 0.953 19 V HN 1.032 nan 8.190 nan 0.000 0.483 20 S N 3.943 119.643 115.700 0.001 0.000 2.579 20 S HA 0.165 4.635 4.470 0.000 0.000 0.275 20 S C 1.256 175.858 174.600 0.003 0.000 1.345 20 S CA -0.229 57.972 58.200 0.001 0.000 1.031 20 S CB 1.392 64.591 63.200 -0.001 0.000 0.892 20 S HN 0.785 nan 8.310 nan 0.000 0.529 21 V N 1.876 121.792 119.914 0.002 0.000 2.278 21 V HA -0.228 3.892 4.120 0.000 0.000 0.251 21 V C 2.975 179.072 176.094 0.006 0.000 1.062 21 V CA 2.132 64.434 62.300 0.004 0.000 1.038 21 V CB -2.440 29.384 31.823 0.002 0.000 0.646 21 V HN 1.070 nan 8.190 nan 0.000 0.447 22 A N 0.974 123.796 122.820 0.004 0.000 1.881 22 A HA -0.379 3.941 4.320 0.000 0.000 0.219 22 A C 2.271 179.859 177.584 0.007 0.000 1.215 22 A CA 2.875 54.914 52.037 0.004 0.000 0.648 22 A CB -0.790 18.211 19.000 0.001 0.000 0.832 22 A HN 0.761 nan 8.150 nan 0.000 0.455 23 Q N -0.706 119.098 119.800 0.007 0.000 2.172 23 Q HA 0.023 4.363 4.340 0.000 0.000 0.200 23 Q C 2.053 178.068 176.000 0.024 0.000 0.964 23 Q CA 1.268 57.078 55.803 0.011 0.000 0.855 23 Q CB -0.336 28.407 28.738 0.007 0.000 0.918 23 Q HN 0.757 nan 8.270 nan 0.000 0.444 24 I N 1.467 122.052 120.570 0.024 0.000 2.286 24 I HA -0.252 3.918 4.170 0.000 0.000 0.248 24 I C 1.502 177.640 176.117 0.037 0.000 1.115 24 I CA 1.013 62.334 61.300 0.035 0.000 1.392 24 I CB -0.324 37.689 38.000 0.022 0.000 1.065 24 I HN 0.131 nan 8.210 nan 0.000 0.418 25 D N 1.347 121.760 120.400 0.023 0.000 2.097 25 D HA -0.153 4.487 4.640 0.000 0.000 0.195 25 D C 2.312 178.624 176.300 0.021 0.000 0.989 25 D CA 1.664 55.676 54.000 0.020 0.000 0.827 25 D CB -0.260 40.547 40.800 0.012 0.000 0.966 25 D HN 0.316 nan 8.370 nan 0.000 0.456 26 A N 0.535 123.365 122.820 0.016 0.000 1.948 26 A HA -0.168 4.152 4.320 0.000 0.000 0.220 26 A C 2.368 179.961 177.584 0.015 0.000 1.177 26 A CA 1.132 53.175 52.037 0.010 0.000 0.636 26 A CB -0.791 18.211 19.000 0.003 0.000 0.815 26 A HN 0.251 nan 8.150 nan 0.000 0.449 27 L N -1.357 119.890 121.223 0.041 0.000 2.179 27 L HA -0.062 4.278 4.340 0.000 0.000 0.208 27 L C 2.776 179.706 176.870 0.100 0.000 1.096 27 L CA 1.081 55.967 54.840 0.077 0.000 0.779 27 L CB -0.235 41.926 42.059 0.170 0.000 0.922 27 L HN 0.398 nan 8.230 nan 0.000 0.443 28 S N -0.782 114.963 115.700 0.075 0.000 2.402 28 S HA -0.218 4.252 4.470 0.000 0.000 0.229 28 S C 1.881 176.508 174.600 0.045 0.000 1.021 28 S CA 1.240 59.479 58.200 0.065 0.000 0.974 28 S CB 0.027 63.252 63.200 0.041 0.000 0.800 28 S HN 0.420 nan 8.310 nan 0.000 0.484 29 Q N -0.044 119.773 119.800 0.029 0.000 2.089 29 Q HA 0.004 4.344 4.340 0.000 0.000 0.195 29 Q C 2.254 178.257 176.000 0.006 0.000 0.963 29 Q CA 0.850 56.662 55.803 0.014 0.000 0.834 29 Q CB -0.266 28.475 28.738 0.006 0.000 0.906 29 Q HN 0.459 nan 8.270 nan 0.000 0.452 30 M N 0.609 120.205 119.600 -0.006 0.000 2.195 30 M HA -0.164 4.316 4.480 0.000 0.000 0.260 30 M C 1.786 178.074 176.300 -0.020 0.000 1.066 30 M CA 1.245 56.525 55.300 -0.034 0.000 1.089 30 M CB -0.295 32.256 32.600 -0.082 0.000 1.377 30 M HN 0.167 nan 8.290 nan 0.000 0.411 31 V N 0.834 120.767 119.914 0.031 0.000 2.358 31 V HA -0.226 3.894 4.120 0.000 0.000 0.246 31 V C 2.763 178.877 176.094 0.035 0.000 1.047 31 V CA 1.758 64.098 62.300 0.065 0.000 1.035 31 V CB -1.509 30.388 31.823 0.123 0.000 0.658 31 V HN 0.628 nan 8.190 nan 0.000 0.452 32 A N 0.046 122.882 122.820 0.026 0.000 1.940 32 A HA -0.224 4.096 4.320 0.000 0.000 0.219 32 A C 1.968 179.558 177.584 0.009 0.000 1.176 32 A CA 1.768 53.816 52.037 0.017 0.000 0.631 32 A CB -0.379 18.629 19.000 0.013 0.000 0.814 32 A HN 0.684 nan 8.150 nan 0.000 0.446 33 E N 0.020 120.221 120.200 0.003 0.000 2.465 33 E HA 0.301 4.651 4.350 0.000 0.000 0.191 33 E C 1.789 178.386 176.600 -0.005 0.000 1.053 33 E CA 0.290 56.689 56.400 -0.002 0.000 0.869 33 E CB -0.216 29.481 29.700 -0.006 0.000 0.977 33 E HN 0.577 nan 8.360 nan 0.000 0.483 34 A N 2.775 125.591 122.820 -0.007 0.000 1.916 34 A HA -0.399 3.921 4.320 0.000 0.000 0.224 34 A C 1.917 179.497 177.584 -0.006 0.000 1.366 34 A CA 2.510 54.538 52.037 -0.014 0.000 0.692 34 A CB -1.076 17.924 19.000 0.001 0.000 0.841 34 A HN 0.370 nan 8.150 nan 0.000 0.480 35 N N -0.792 117.912 118.700 0.007 0.000 2.104 35 N HA -0.177 4.564 4.740 0.000 0.000 0.190 35 N C 1.824 177.346 175.510 0.020 0.000 1.024 35 N CA 1.537 54.596 53.050 0.016 0.000 0.853 35 N CB -0.194 38.303 38.487 0.017 0.000 1.008 35 N HN 0.567 nan 8.380 nan 0.000 0.424 36 K N 0.966 121.376 120.400 0.016 0.000 2.009 36 K HA -0.198 4.122 4.320 0.000 0.000 0.210 36 K C 2.147 178.765 176.600 0.029 0.000 1.049 36 K CA 1.029 57.328 56.287 0.020 0.000 0.929 36 K CB -0.226 32.283 32.500 0.014 0.000 0.714 36 K HN 0.176 nan 8.250 nan 0.000 0.440 37 R N 1.400 121.912 120.500 0.021 0.000 2.113 37 R HA -0.178 4.162 4.340 0.000 0.000 0.244 37 R C 2.320 178.655 176.300 0.058 0.000 1.142 37 R CA 1.543 57.662 56.100 0.031 0.000 0.953 37 R CB -0.376 29.920 30.300 -0.006 0.000 0.860 37 R HN 0.140 nan 8.270 nan 0.000 0.438 38 L N 0.512 121.764 121.223 0.048 0.000 2.046 38 L HA -0.208 4.132 4.340 0.000 0.000 0.208 38 L C 2.197 179.122 176.870 0.091 0.000 1.077 38 L CA 1.364 56.258 54.840 0.090 0.000 0.747 38 L CB -0.664 41.442 42.059 0.078 0.000 0.896 38 L HN 0.273 nan 8.230 nan 0.000 0.432 39 D N 0.055 120.494 120.400 0.064 0.000 2.133 39 D HA -0.200 4.440 4.640 0.000 0.000 0.195 39 D C 2.249 178.590 176.300 0.068 0.000 0.997 39 D CA 1.922 55.958 54.000 0.058 0.000 0.840 39 D CB -0.227 40.599 40.800 0.043 0.000 0.947 39 D HN 0.349 nan 8.370 nan 0.000 0.452 40 V N -0.054 119.905 119.914 0.075 0.000 2.343 40 V HA -0.204 3.916 4.120 0.000 0.000 0.247 40 V C 2.345 178.501 176.094 0.104 0.000 1.051 40 V CA 1.463 63.815 62.300 0.087 0.000 1.036 40 V CB -0.684 31.197 31.823 0.097 0.000 0.654 40 V HN 0.022 nan 8.190 nan 0.000 0.451 41 V N 1.723 121.713 119.914 0.126 0.000 2.295 41 V HA -0.246 3.874 4.120 0.000 0.000 0.246 41 V C 2.686 178.840 176.094 0.100 0.000 1.049 41 V CA 2.815 65.199 62.300 0.141 0.000 1.024 41 V CB -1.239 30.722 31.823 0.229 0.000 0.648 41 V HN 0.782 nan 8.190 nan 0.000 0.447 42 N N 0.041 118.797 118.700 0.093 0.000 2.188 42 N HA -0.173 4.567 4.740 0.000 0.000 0.184 42 N C 1.921 177.462 175.510 0.052 0.000 1.018 42 N CA 1.515 54.605 53.050 0.066 0.000 0.858 42 N CB -0.179 38.346 38.487 0.063 0.000 0.989 42 N HN 0.336 nan 8.380 nan 0.000 0.426 43 R N -0.281 120.252 120.500 0.056 0.000 2.066 43 R HA 0.095 4.435 4.340 0.000 0.000 0.232 43 R C 2.165 178.495 176.300 0.049 0.000 1.131 43 R CA 1.418 57.546 56.100 0.047 0.000 0.955 43 R CB -0.245 30.082 30.300 0.046 0.000 0.851 43 R HN 0.297 nan 8.270 nan 0.000 0.432 44 I N -0.385 120.224 120.570 0.065 0.000 2.163 44 I HA -0.270 3.900 4.170 0.000 0.000 0.240 44 I C 2.083 178.228 176.117 0.047 0.000 1.081 44 I CA 1.424 62.768 61.300 0.073 0.000 1.353 44 I CB -0.443 37.626 38.000 0.115 0.000 1.054 44 I HN 0.198 nan 8.210 nan 0.000 0.407 45 T N -0.024 114.551 114.554 0.035 0.000 2.665 45 T HA -0.206 4.144 4.350 0.000 0.000 0.268 45 T C 2.036 176.742 174.700 0.011 0.000 1.035 45 T CA 1.949 64.056 62.100 0.011 0.000 1.151 45 T CB -0.286 68.585 68.868 0.006 0.000 0.862 45 T HN 0.230 nan 8.240 nan 0.000 0.438 46 S N 1.101 116.812 115.700 0.019 0.000 2.500 46 S HA -0.016 4.454 4.470 0.000 0.000 0.239 46 S C 1.342 175.949 174.600 0.013 0.000 0.989 46 S CA 0.750 58.959 58.200 0.015 0.000 0.951 46 S CB -0.297 62.915 63.200 0.019 0.000 0.759 46 S HN 0.536 nan 8.310 nan 0.000 0.523 47 N N -0.185 118.524 118.700 0.016 0.000 2.235 47 N HA 0.381 5.121 4.740 0.000 0.000 0.231 47 N C 1.226 176.744 175.510 0.014 0.000 1.177 47 N CA 0.301 53.360 53.050 0.014 0.000 0.874 47 N CB 0.392 38.889 38.487 0.017 0.000 1.097 47 N HN 0.230 nan 8.380 nan 0.000 0.518 48 A N 0.760 123.586 122.820 0.010 0.000 1.859 48 A HA -0.250 4.070 4.320 0.000 0.000 0.217 48 A C 2.257 179.846 177.584 0.008 0.000 1.198 48 A CA 2.387 54.429 52.037 0.008 0.000 0.629 48 A CB -0.917 18.078 19.000 -0.009 0.000 0.830 48 A HN 0.415 nan 8.150 nan 0.000 0.446 49 S N -1.005 114.698 115.700 0.005 0.000 2.406 49 S HA -0.120 4.350 4.470 0.000 0.000 0.228 49 S C 1.813 176.417 174.600 0.006 0.000 1.020 49 S CA 1.707 59.911 58.200 0.006 0.000 0.965 49 S CB -1.169 62.035 63.200 0.006 0.000 0.798 49 S HN 0.578 nan 8.310 nan 0.000 0.488 50 T N 2.968 117.525 114.554 0.005 0.000 2.674 50 T HA -0.074 4.276 4.350 0.000 0.000 0.265 50 T C 1.960 176.658 174.700 -0.003 0.000 1.039 50 T CA 1.489 63.590 62.100 0.001 0.000 1.150 50 T CB -0.944 67.924 68.868 0.001 0.000 0.864 50 T HN 0.285 nan 8.240 nan 0.000 0.427 51 V N 1.619 121.534 119.914 0.001 0.000 2.231 51 V HA -0.227 3.893 4.120 0.000 0.000 0.250 51 V C 2.716 178.808 176.094 -0.005 0.000 1.058 51 V CA 1.856 64.156 62.300 -0.000 0.000 1.022 51 V CB -1.149 30.689 31.823 0.024 0.000 0.640 51 V HN 0.327 nan 8.190 nan 0.000 0.445 52 V N 0.897 120.814 119.914 0.006 0.000 2.214 52 V HA -0.277 3.843 4.120 0.000 0.000 0.245 52 V C 2.784 178.867 176.094 -0.019 0.000 1.047 52 V CA 2.604 64.904 62.300 0.001 0.000 0.998 52 V CB -1.225 30.606 31.823 0.014 0.000 0.633 52 V HN 0.763 nan 8.190 nan 0.000 0.446 53 S N 1.089 116.787 115.700 -0.004 0.000 2.365 53 S HA -0.321 4.149 4.470 0.000 0.000 0.225 53 S C 1.846 176.432 174.600 -0.023 0.000 1.039 53 S CA 2.155 60.356 58.200 0.001 0.000 1.033 53 S CB -0.894 62.316 63.200 0.015 0.000 0.887 53 S HN 0.598 nan 8.310 nan 0.000 0.447 54 N N 2.798 121.483 118.700 -0.026 0.000 2.069 54 N HA 0.012 4.752 4.740 0.000 0.000 0.191 54 N C 2.089 177.555 175.510 -0.073 0.000 1.031 54 N CA 1.629 54.656 53.050 -0.039 0.000 0.852 54 N CB -1.255 37.213 38.487 -0.031 0.000 1.018 54 N HN 0.650 nan 8.380 nan 0.000 0.423 55 A N 1.028 123.798 122.820 -0.083 0.000 1.892 55 A HA -0.093 4.227 4.320 0.000 0.000 0.218 55 A C 2.392 179.840 177.584 -0.225 0.000 1.188 55 A CA 2.365 54.329 52.037 -0.122 0.000 0.631 55 A CB -1.081 17.864 19.000 -0.093 0.000 0.822 55 A HN 0.346 nan 8.150 nan 0.000 0.447 56 A N -0.309 122.359 122.820 -0.253 0.000 1.865 56 A HA -0.204 4.116 4.320 0.000 0.000 0.217 56 A C 2.273 179.416 177.584 -0.735 0.000 1.191 56 A CA 2.049 53.760 52.037 -0.544 0.000 0.623 56 A CB -0.607 18.236 19.000 -0.261 0.000 0.826 56 A HN 0.605 nan 8.150 nan 0.000 0.444 57 R N 0.298 120.651 120.500 -0.244 0.000 2.083 57 R HA -0.165 4.175 4.340 0.000 0.000 0.237 57 R C 2.298 178.537 176.300 -0.101 0.000 1.137 57 R CA 2.349 58.417 56.100 -0.053 0.000 0.951 57 R CB -0.382 29.932 30.300 0.024 0.000 0.851 57 R HN 0.618 nan 8.270 nan 0.000 0.434 58 S N 0.131 115.752 115.700 -0.132 0.000 2.522 58 S HA -0.072 4.398 4.470 0.000 0.000 0.227 58 S C 1.850 176.369 174.600 -0.135 0.000 0.986 58 S CA 0.533 58.677 58.200 -0.095 0.000 0.929 58 S CB -0.067 63.091 63.200 -0.071 0.000 0.769 58 S HN 0.392 nan 8.310 nan 0.000 0.529 59 L N 0.654 121.710 121.223 -0.279 0.000 2.072 59 L HA 0.215 4.555 4.340 0.000 0.000 0.205 59 L C 1.791 178.597 176.870 -0.107 0.000 1.079 59 L CA 1.687 56.371 54.840 -0.260 0.000 0.752 59 L CB -0.955 40.853 42.059 -0.417 0.000 0.906 59 L HN 0.237 nan 8.230 nan 0.000 0.436 60 F N 0.303 120.253 119.950 -0.000 0.000 2.186 60 F HA -0.002 4.525 4.527 0.000 0.000 0.299 60 F C 2.605 178.406 175.800 0.002 0.000 1.090 60 F CA 0.746 58.748 58.000 0.003 0.000 1.307 60 F CB -1.755 37.251 39.000 0.009 0.000 1.019 60 F HN 0.200 nan 8.300 nan 0.000 0.489 61 A N -0.296 122.614 122.820 0.151 0.000 1.933 61 A HA -0.209 4.111 4.320 0.000 0.000 0.218 61 A C 2.177 179.795 177.584 0.057 0.000 1.175 61 A CA 1.759 53.847 52.037 0.086 0.000 0.628 61 A CB -0.844 18.185 19.000 0.048 0.000 0.814 61 A HN 0.392 nan 8.150 nan 0.000 0.444 62 E N -0.855 119.368 120.200 0.038 0.000 2.208 62 E HA -0.073 4.277 4.350 0.000 0.000 0.193 62 E C 0.371 176.993 176.600 0.036 0.000 0.988 62 E CA 0.678 57.092 56.400 0.022 0.000 0.828 62 E CB 0.075 29.774 29.700 -0.002 0.000 0.763 62 E HN 0.668 nan 8.360 nan 0.000 0.478 63 Q N -0.641 119.200 119.800 0.068 0.000 3.300 63 Q HA 0.145 4.486 4.340 0.000 0.000 0.271 63 Q C -2.258 173.797 176.000 0.091 0.000 0.926 63 Q CA -1.418 54.427 55.803 0.071 0.000 0.788 63 Q CB 1.642 30.424 28.738 0.073 0.000 1.385 63 Q HN 0.112 nan 8.270 nan 0.000 0.424 64 P HA -0.199 nan 4.420 nan 0.000 0.226 64 P C 1.348 178.662 177.300 0.024 0.000 1.153 64 P CA 0.889 64.020 63.100 0.052 0.000 0.777 64 P CB 0.283 32.001 31.700 0.031 0.000 0.794 65 Q N 0.161 119.973 119.800 0.021 0.000 2.291 65 Q HA -0.123 4.217 4.340 0.000 0.000 0.206 65 Q C 1.825 177.829 176.000 0.007 0.000 0.976 65 Q CA 1.328 57.133 55.803 0.004 0.000 0.875 65 Q CB -1.409 27.330 28.738 0.003 0.000 0.927 65 Q HN 0.307 nan 8.270 nan 0.000 0.450 66 L N 0.829 122.072 121.223 0.033 0.000 2.141 66 L HA -0.043 4.297 4.340 0.000 0.000 0.209 66 L C 2.367 179.223 176.870 -0.023 0.000 1.094 66 L CA 1.249 56.109 54.840 0.032 0.000 0.763 66 L CB -0.241 41.886 42.059 0.114 0.000 0.908 66 L HN 0.322 nan 8.230 nan 0.000 0.437 67 I N -4.212 116.327 120.570 -0.051 0.000 4.082 67 I HA 0.353 4.523 4.170 0.000 0.000 0.337 67 I C 1.061 177.172 176.117 -0.009 0.000 1.352 67 I CA -0.509 60.747 61.300 -0.074 0.000 1.097 67 I CB -0.048 37.824 38.000 -0.214 0.000 1.048 67 I HN -0.083 nan 8.210 nan 0.000 0.393 68 A N 2.851 125.640 122.820 -0.051 0.000 2.498 68 A HA 0.392 4.712 4.320 0.000 0.000 0.239 68 A C -2.286 175.130 177.584 -0.278 0.000 1.068 68 A CA -0.755 51.204 52.037 -0.130 0.000 0.766 68 A CB -0.748 18.193 19.000 -0.099 0.000 1.003 68 A HN 0.144 nan 8.150 nan 0.000 0.497 69 P HA 0.233 nan 4.420 nan 0.000 0.265 69 P C 1.135 178.164 177.300 -0.451 0.000 1.187 69 P CA 1.834 64.218 63.100 -1.194 0.000 0.766 69 P CB 0.595 31.681 31.700 -1.023 0.000 0.820 70 G N 1.315 109.982 108.800 -0.220 0.000 2.284 70 G HA2 -0.183 3.777 3.960 0.000 0.000 0.247 70 G HA3 -0.183 3.777 3.960 0.000 0.000 0.247 70 G C 0.673 175.578 174.900 0.008 0.000 1.012 70 G CA -0.056 45.020 45.100 -0.040 0.000 0.618 70 G HN 0.900 nan 8.290 nan 0.000 0.521 71 G N -0.609 108.194 108.800 0.006 0.000 2.599 71 G HA2 0.417 4.377 3.960 0.000 0.000 0.264 71 G HA3 0.417 4.377 3.960 0.000 0.000 0.264 71 G C 0.771 175.706 174.900 0.058 0.000 1.200 71 G CA 0.447 45.562 45.100 0.026 0.000 0.896 71 G HN 0.319 nan 8.290 nan 0.000 0.536 72 N N -0.095 118.625 118.700 0.033 0.000 2.520 72 N HA -0.047 4.693 4.740 0.000 0.000 0.185 72 N C 1.688 177.208 175.510 0.017 0.000 1.068 72 N CA 0.707 53.773 53.050 0.027 0.000 0.911 72 N CB 0.060 38.553 38.487 0.009 0.000 0.961 72 N HN 0.446 nan 8.380 nan 0.000 0.446 73 A N -0.648 122.172 122.820 0.000 0.000 2.469 73 A HA 0.080 4.400 4.320 0.000 0.000 0.245 73 A C 0.094 177.622 177.584 -0.094 0.000 1.221 73 A CA -0.490 51.504 52.037 -0.072 0.000 0.946 73 A CB -0.098 18.807 19.000 -0.158 0.000 1.049 73 A HN 0.374 nan 8.150 nan 0.000 0.529 74 Y N 1.833 122.056 120.300 -0.129 0.000 2.480 74 Y HA 0.378 4.928 4.550 0.000 0.000 0.338 74 Y C 0.784 176.640 175.900 -0.074 0.000 1.220 74 Y CA 1.454 59.490 58.100 -0.106 0.000 1.430 74 Y CB 0.210 38.624 38.460 -0.076 0.000 1.311 74 Y HN 0.691 nan 8.280 nan 0.000 0.575 75 T N 2.738 116.631 114.554 -1.101 0.000 0.552 75 T HA -0.158 4.192 4.350 0.000 0.000 0.773 75 T C 0.505 175.004 174.700 -0.336 0.000 0.992 75 T CA 0.235 61.921 62.100 -0.690 0.000 4.070 75 T CB -1.254 67.358 68.868 -0.426 0.000 2.299 75 T HN 0.916 nan 8.240 nan 0.000 0.397 76 S N 3.719 119.270 115.700 -0.249 0.000 2.359 76 S HA -0.157 4.313 4.470 0.000 0.000 0.224 76 S C 1.864 176.404 174.600 -0.101 0.000 1.035 76 S CA 1.665 59.778 58.200 -0.146 0.000 1.018 76 S CB -0.702 62.433 63.200 -0.107 0.000 0.876 76 S HN 0.950 nan 8.310 nan 0.000 0.448 77 N N 1.371 120.016 118.700 -0.092 0.000 2.161 77 N HA -0.248 4.492 4.740 0.000 0.000 0.199 77 N C 1.696 177.178 175.510 -0.046 0.000 0.990 77 N CA 2.062 55.077 53.050 -0.058 0.000 0.902 77 N CB -0.142 38.310 38.487 -0.058 0.000 1.074 77 N HN 0.379 nan 8.380 nan 0.000 0.556 78 R N -1.170 119.290 120.500 -0.067 0.000 2.066 78 R HA -0.007 4.333 4.340 0.000 0.000 0.224 78 R C 2.200 178.480 176.300 -0.033 0.000 1.122 78 R CA 1.161 57.238 56.100 -0.039 0.000 0.974 78 R CB -0.489 29.785 30.300 -0.044 0.000 0.871 78 R HN 0.322 nan 8.270 nan 0.000 0.435 79 M N 1.582 121.136 119.600 -0.077 0.000 2.088 79 M HA -0.212 4.268 4.480 0.000 0.000 0.256 79 M C 2.191 178.494 176.300 0.006 0.000 1.071 79 M CA 2.128 57.388 55.300 -0.066 0.000 1.097 79 M CB -0.576 31.955 32.600 -0.115 0.000 1.315 79 M HN 0.160 nan 8.290 nan 0.000 0.406 80 A N -0.424 122.392 122.820 -0.006 0.000 1.908 80 A HA -0.018 4.302 4.320 0.000 0.000 0.218 80 A C 2.406 180.012 177.584 0.037 0.000 1.181 80 A CA 2.557 54.604 52.037 0.017 0.000 0.627 80 A CB -1.580 17.421 19.000 0.002 0.000 0.818 80 A HN 0.738 nan 8.150 nan 0.000 0.445 81 A N -1.218 121.622 122.820 0.034 0.000 1.933 81 A HA -0.215 4.105 4.320 0.000 0.000 0.218 81 A C 2.417 180.051 177.584 0.084 0.000 1.175 81 A CA 1.757 53.826 52.037 0.054 0.000 0.628 81 A CB -1.414 17.616 19.000 0.050 0.000 0.814 81 A HN 0.846 nan 8.150 nan 0.000 0.444 82 C N -0.579 118.774 119.300 0.089 0.000 2.429 82 C HA -0.011 4.449 4.460 0.000 0.000 0.277 82 C C 2.601 177.671 174.990 0.134 0.000 1.262 82 C CA 1.090 60.181 59.018 0.123 0.000 1.733 82 C CB -1.519 26.317 27.740 0.159 0.000 2.010 82 C HN 0.591 nan 8.230 nan 0.000 0.483 83 L N 0.386 121.689 121.223 0.132 0.000 1.994 83 L HA -0.142 4.198 4.340 0.000 0.000 0.208 83 L C 3.073 179.990 176.870 0.078 0.000 1.071 83 L CA 1.902 56.807 54.840 0.110 0.000 0.745 83 L CB -0.921 41.198 42.059 0.100 0.000 0.892 83 L HN 0.374 nan 8.230 nan 0.000 0.431 84 R N 0.284 120.826 120.500 0.070 0.000 2.117 84 R HA -0.220 4.120 4.340 0.000 0.000 0.243 84 R C 1.782 178.126 176.300 0.072 0.000 1.143 84 R CA 2.201 58.336 56.100 0.059 0.000 0.968 84 R CB -0.268 30.064 30.300 0.053 0.000 0.863 84 R HN 0.394 nan 8.270 nan 0.000 0.444 85 D N -0.038 120.422 120.400 0.100 0.000 2.097 85 D HA -0.187 4.453 4.640 0.000 0.000 0.195 85 D C 1.986 178.351 176.300 0.109 0.000 0.989 85 D CA 1.185 55.262 54.000 0.127 0.000 0.827 85 D CB -0.158 40.763 40.800 0.202 0.000 0.966 85 D HN 0.148 nan 8.370 nan 0.000 0.456 86 M N 0.475 120.130 119.600 0.092 0.000 2.073 86 M HA -0.168 4.312 4.480 0.000 0.000 0.258 86 M C 2.182 178.518 176.300 0.059 0.000 1.070 86 M CA 1.355 56.699 55.300 0.073 0.000 1.103 86 M CB -0.941 31.688 32.600 0.048 0.000 1.321 86 M HN 0.173 nan 8.290 nan 0.000 0.405 87 E N 0.576 120.802 120.200 0.043 0.000 2.038 87 E HA -0.195 4.155 4.350 0.000 0.000 0.195 87 E C 2.068 178.663 176.600 -0.008 0.000 1.000 87 E CA 1.361 57.770 56.400 0.014 0.000 0.803 87 E CB -0.100 29.605 29.700 0.008 0.000 0.750 87 E HN 0.442 nan 8.360 nan 0.000 0.448 88 I N 0.811 121.394 120.570 0.020 0.000 2.087 88 I HA -0.357 3.813 4.170 0.000 0.000 0.240 88 I C 2.524 178.685 176.117 0.074 0.000 1.054 88 I CA 1.369 62.694 61.300 0.042 0.000 1.311 88 I CB -0.308 37.769 38.000 0.128 0.000 1.024 88 I HN 0.222 nan 8.210 nan 0.000 0.402 89 I N -0.125 120.499 120.570 0.090 0.000 2.151 89 I HA -0.344 3.826 4.170 0.000 0.000 0.243 89 I C 2.458 178.568 176.117 -0.011 0.000 1.080 89 I CA 1.416 62.760 61.300 0.074 0.000 1.339 89 I CB -0.405 37.647 38.000 0.086 0.000 1.039 89 I HN 0.255 nan 8.210 nan 0.000 0.409 90 L N 0.793 122.010 121.223 -0.011 0.000 1.989 90 L HA -0.233 4.107 4.340 0.000 0.000 0.211 90 L C 2.648 179.405 176.870 -0.189 0.000 1.071 90 L CA 1.834 56.642 54.840 -0.054 0.000 0.749 90 L CB -0.654 41.426 42.059 0.035 0.000 0.890 90 L HN 0.097 nan 8.230 nan 0.000 0.431 91 R N -1.810 118.536 120.500 -0.257 0.000 2.112 91 R HA -0.273 4.067 4.340 0.000 0.000 0.242 91 R C 2.349 178.129 176.300 -0.866 0.000 1.137 91 R CA 2.488 58.258 56.100 -0.550 0.000 0.944 91 R CB -0.667 29.262 30.300 -0.620 0.000 0.857 91 R HN 0.431 nan 8.270 nan 0.000 0.435 92 Y N -0.240 119.753 120.300 -0.511 0.000 2.207 92 Y HA -0.206 4.344 4.550 0.000 0.000 0.287 92 Y C 2.331 178.040 175.900 -0.319 0.000 1.156 92 Y CA 1.321 59.180 58.100 -0.402 0.000 1.182 92 Y CB -0.399 37.949 38.460 -0.187 0.000 0.979 92 Y HN -0.077 nan 8.280 nan 0.000 0.521 93 V N -0.192 119.596 119.914 -0.211 0.000 2.332 93 V HA -0.345 3.775 4.120 0.000 0.000 0.248 93 V C 2.568 178.534 176.094 -0.213 0.000 1.055 93 V CA 2.437 64.555 62.300 -0.303 0.000 1.038 93 V CB -1.309 30.137 31.823 -0.627 0.000 0.651 93 V HN 0.665 nan 8.190 nan 0.000 0.450 94 T N -1.705 112.725 114.554 -0.207 0.000 2.720 94 T HA -0.285 4.065 4.350 0.000 0.000 0.268 94 T C 1.846 176.579 174.700 0.056 0.000 1.037 94 T CA 1.937 63.995 62.100 -0.070 0.000 1.144 94 T CB -0.581 68.238 68.868 -0.082 0.000 0.864 94 T HN 0.407 nan 8.240 nan 0.000 0.444 95 Y N 2.408 122.659 120.300 -0.082 0.000 2.128 95 Y HA 0.111 4.661 4.550 0.000 0.000 0.284 95 Y C 3.219 179.112 175.900 -0.011 0.000 1.154 95 Y CA 0.081 58.154 58.100 -0.045 0.000 1.149 95 Y CB -1.654 36.763 38.460 -0.072 0.000 0.976 95 Y HN 0.386 nan 8.280 nan 0.000 0.505 96 A N 0.078 122.892 122.820 -0.011 0.000 1.873 96 A HA -0.205 4.115 4.320 0.000 0.000 0.218 96 A C 2.573 180.060 177.584 -0.161 0.000 1.193 96 A CA 2.519 54.339 52.037 -0.362 0.000 0.629 96 A CB -1.335 17.018 19.000 -1.077 0.000 0.826 96 A HN 0.235 nan 8.150 nan 0.000 0.447 97 V N -1.228 118.729 119.914 0.072 0.000 2.219 97 V HA -0.312 3.808 4.120 0.000 0.000 0.248 97 V C 2.288 178.514 176.094 0.219 0.000 1.053 97 V CA 2.432 64.907 62.300 0.292 0.000 1.009 97 V CB -1.071 30.913 31.823 0.267 0.000 0.636 97 V HN 0.636 nan 8.190 nan 0.000 0.445 98 F N 1.123 121.120 119.950 0.078 0.000 2.115 98 F HA -0.285 4.242 4.527 0.000 0.000 0.300 98 F C 2.043 177.865 175.800 0.037 0.000 1.092 98 F CA 1.896 59.932 58.000 0.061 0.000 1.245 98 F CB -0.191 38.851 39.000 0.070 0.000 0.995 98 F HN 0.113 nan 8.300 nan 0.000 0.481 99 A N -0.499 122.413 122.820 0.154 0.000 2.308 99 A HA 0.373 4.693 4.320 0.000 0.000 0.217 99 A C 1.660 179.228 177.584 -0.027 0.000 1.216 99 A CA 0.556 52.618 52.037 0.042 0.000 0.864 99 A CB -1.143 17.936 19.000 0.132 0.000 0.902 99 A HN 0.861 nan 8.150 nan 0.000 0.499 100 G N -0.293 108.515 108.800 0.013 0.000 2.341 100 G HA2 -0.224 3.736 3.960 0.000 0.000 0.292 100 G HA3 -0.224 3.736 3.960 0.000 0.000 0.292 100 G C -0.246 174.701 174.900 0.078 0.000 1.021 100 G CA 0.902 46.031 45.100 0.048 0.000 0.905 100 G HN 0.742 nan 8.290 nan 0.000 0.508 101 D N -2.322 118.125 120.400 0.078 0.000 2.871 101 D HA 0.604 5.244 4.640 0.000 0.000 0.209 101 D C 0.914 177.199 176.300 -0.024 0.000 1.292 101 D CA 0.380 54.431 54.000 0.085 0.000 0.869 101 D CB 0.424 41.287 40.800 0.106 0.000 1.663 101 D HN 0.462 nan 8.370 nan 0.000 0.557 102 A N 2.235 125.073 122.820 0.029 0.000 2.139 102 A HA -0.157 4.163 4.320 0.000 0.000 0.221 102 A C 2.081 179.633 177.584 -0.053 0.000 1.159 102 A CA 2.089 54.081 52.037 -0.075 0.000 0.662 102 A CB -0.750 18.322 19.000 0.120 0.000 0.796 102 A HN 0.644 nan 8.150 nan 0.000 0.463 103 S N -0.037 115.675 115.700 0.019 0.000 2.365 103 S HA -0.227 4.244 4.470 0.000 0.000 0.225 103 S C 1.890 176.467 174.600 -0.039 0.000 1.039 103 S CA 1.561 59.766 58.200 0.009 0.000 1.033 103 S CB -1.394 61.826 63.200 0.034 0.000 0.887 103 S HN 1.012 nan 8.310 nan 0.000 0.447 104 V N 1.525 121.426 119.914 -0.021 0.000 2.392 104 V HA -0.114 4.006 4.120 0.000 0.000 0.249 104 V C 2.271 178.376 176.094 0.017 0.000 1.059 104 V CA 2.116 64.433 62.300 0.028 0.000 1.051 104 V CB -0.695 31.201 31.823 0.121 0.000 0.658 104 V HN 0.526 nan 8.190 nan 0.000 0.455 105 L N 0.431 121.643 121.223 -0.017 0.000 2.005 105 L HA -0.055 4.285 4.340 0.000 0.000 0.207 105 L C 2.578 179.367 176.870 -0.136 0.000 1.072 105 L CA 2.261 57.054 54.840 -0.079 0.000 0.744 105 L CB -1.081 40.917 42.059 -0.101 0.000 0.895 105 L HN 0.320 nan 8.230 nan 0.000 0.433 106 E N 0.159 120.307 120.200 -0.086 0.000 2.058 106 E HA -0.217 4.133 4.350 0.000 0.000 0.194 106 E C 1.907 178.445 176.600 -0.103 0.000 0.997 106 E CA 1.680 58.038 56.400 -0.071 0.000 0.801 106 E CB -0.350 29.334 29.700 -0.026 0.000 0.746 106 E HN 0.603 nan 8.360 nan 0.000 0.450 107 D N -0.079 120.254 120.400 -0.110 0.000 2.106 107 D HA -0.037 4.603 4.640 0.000 0.000 0.203 107 D C 1.773 177.974 176.300 -0.164 0.000 0.977 107 D CA 0.804 54.734 54.000 -0.117 0.000 0.844 107 D CB -0.219 40.516 40.800 -0.109 0.000 1.002 107 D HN 0.091 nan 8.370 nan 0.000 0.461 108 R N -0.583 119.783 120.500 -0.224 0.000 2.310 108 R HA 0.177 4.518 4.340 0.000 0.000 0.202 108 R C 1.149 177.131 176.300 -0.531 0.000 0.933 108 R CA 0.024 55.943 56.100 -0.302 0.000 1.054 108 R CB 0.342 30.515 30.300 -0.211 0.000 0.985 108 R HN 0.232 nan 8.270 nan 0.000 0.489 109 C N -1.543 117.459 119.300 -0.498 0.000 3.193 109 C HA 0.213 4.673 4.460 0.000 0.000 0.411 109 C C 1.858 176.687 174.990 -0.268 0.000 1.682 109 C CA -0.233 58.478 59.018 -0.512 0.000 2.131 109 C CB -0.247 27.017 27.740 -0.793 0.000 2.471 109 C HN 0.347 nan 8.230 nan 0.000 0.546 110 L N 2.138 123.240 121.223 -0.201 0.000 2.217 110 L HA 0.057 4.397 4.340 0.000 0.000 0.211 110 L C 0.671 177.474 176.870 -0.111 0.000 1.107 110 L CA 0.978 55.746 54.840 -0.120 0.000 0.783 110 L CB -0.840 41.176 42.059 -0.071 0.000 0.919 110 L HN 0.508 nan 8.230 nan 0.000 0.442 111 N N 0.722 119.350 118.700 -0.120 0.000 2.452 111 N HA 0.177 4.917 4.740 0.000 0.000 0.266 111 N C 0.987 176.438 175.510 -0.098 0.000 1.175 111 N CA 1.067 54.062 53.050 -0.091 0.000 0.945 111 N CB 0.886 39.322 38.487 -0.084 0.000 1.063 111 N HN 0.290 nan 8.380 nan 0.000 0.472 112 G N 2.692 111.445 108.800 -0.079 0.000 2.184 112 G HA2 -0.331 3.629 3.960 0.000 0.000 0.264 112 G HA3 -0.331 3.629 3.960 0.000 0.000 0.264 112 G C 0.790 175.618 174.900 -0.120 0.000 0.975 112 G CA 0.523 45.574 45.100 -0.082 0.000 0.642 112 G HN 0.586 nan 8.290 nan 0.000 0.536 113 L N 1.096 122.225 121.223 -0.156 0.000 2.046 113 L HA 0.129 4.469 4.340 0.000 0.000 0.208 113 L C 2.760 179.486 176.870 -0.239 0.000 1.077 113 L CA 3.030 57.708 54.840 -0.271 0.000 0.747 113 L CB -0.646 41.252 42.059 -0.268 0.000 0.896 113 L HN 0.477 nan 8.230 nan 0.000 0.432 114 R N -0.267 120.183 120.500 -0.083 0.000 2.096 114 R HA -0.201 4.139 4.340 0.000 0.000 0.240 114 R C 1.987 178.300 176.300 0.022 0.000 1.139 114 R CA 1.987 58.098 56.100 0.018 0.000 0.952 114 R CB -0.353 29.965 30.300 0.030 0.000 0.854 114 R HN 0.639 nan 8.270 nan 0.000 0.436 115 E N -0.505 119.684 120.200 -0.019 0.000 2.216 115 E HA -0.074 4.276 4.350 0.000 0.000 0.192 115 E C 1.703 178.293 176.600 -0.017 0.000 0.988 115 E CA 1.295 57.692 56.400 -0.006 0.000 0.834 115 E CB -0.382 29.312 29.700 -0.011 0.000 0.772 115 E HN 0.322 nan 8.360 nan 0.000 0.479 116 T N 1.234 115.739 114.554 -0.082 0.000 2.708 116 T HA -0.150 4.200 4.350 0.000 0.000 0.266 116 T C 1.590 176.295 174.700 0.008 0.000 1.037 116 T CA 1.479 63.526 62.100 -0.088 0.000 1.146 116 T CB -0.438 68.311 68.868 -0.198 0.000 0.865 116 T HN 0.120 nan 8.240 nan 0.000 0.435 117 Y N 1.478 121.783 120.300 0.008 0.000 2.097 117 Y HA -0.120 4.430 4.550 0.000 0.000 0.282 117 Y C 3.101 179.009 175.900 0.013 0.000 1.152 117 Y CA 0.459 58.567 58.100 0.014 0.000 1.136 117 Y CB -1.332 37.138 38.460 0.017 0.000 0.975 117 Y HN 0.165 nan 8.280 nan 0.000 0.498 118 S N -0.303 115.502 115.700 0.174 0.000 2.368 118 S HA -0.295 4.175 4.470 0.000 0.000 0.226 118 S C 2.319 176.963 174.600 0.074 0.000 1.044 118 S CA 1.630 59.889 58.200 0.098 0.000 1.062 118 S CB -0.658 62.582 63.200 0.067 0.000 0.931 118 S HN 0.483 nan 8.310 nan 0.000 0.440 119 A N 0.550 123.407 122.820 0.063 0.000 1.972 119 A HA 0.097 4.417 4.320 0.000 0.000 0.219 119 A C 2.165 179.780 177.584 0.053 0.000 1.169 119 A CA 1.248 53.312 52.037 0.045 0.000 0.635 119 A CB -0.558 18.459 19.000 0.027 0.000 0.810 119 A HN 0.580 nan 8.150 nan 0.000 0.446 120 L N -1.722 119.548 121.223 0.079 0.000 2.341 120 L HA 0.147 4.487 4.340 0.000 0.000 0.214 120 L C 1.743 178.654 176.870 0.069 0.000 1.115 120 L CA 0.724 55.612 54.840 0.080 0.000 0.820 120 L CB -0.115 42.016 42.059 0.120 0.000 0.944 120 L HN 0.588 nan 8.230 nan 0.000 0.452 121 G N -0.003 108.840 108.800 0.072 0.000 2.132 121 G HA2 -0.235 3.725 3.960 0.000 0.000 0.228 121 G HA3 -0.235 3.725 3.960 0.000 0.000 0.228 121 G C 0.245 175.166 174.900 0.035 0.000 1.000 121 G CA 0.172 45.301 45.100 0.049 0.000 0.693 121 G HN 0.236 nan 8.290 nan 0.000 0.515 122 T N 3.098 117.679 114.554 0.046 0.000 2.851 122 T HA 0.489 4.839 4.350 0.000 0.000 0.298 122 T C -1.832 172.806 174.700 -0.102 0.000 0.977 122 T CA -0.351 61.715 62.100 -0.058 0.000 1.126 122 T CB 1.778 70.549 68.868 -0.161 0.000 0.916 122 T HN 0.236 nan 8.240 nan 0.000 0.529 123 P HA 0.212 nan 4.420 nan 0.000 0.280 123 P C 1.044 178.261 177.300 -0.138 0.000 1.300 123 P CA -0.272 62.779 63.100 -0.082 0.000 0.785 123 P CB 0.931 32.604 31.700 -0.045 0.000 0.874 124 G N 3.866 112.618 108.800 -0.080 0.000 2.459 124 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 124 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 124 G C 1.584 176.465 174.900 -0.031 0.000 1.183 124 G CA 1.110 46.182 45.100 -0.046 0.000 0.776 124 G HN 0.538 nan 8.290 nan 0.000 0.552 125 S N 0.680 116.375 115.700 -0.009 0.000 2.407 125 S HA -0.164 4.306 4.470 0.000 0.000 0.235 125 S C 2.410 177.001 174.600 -0.014 0.000 1.036 125 S CA 1.893 60.092 58.200 -0.001 0.000 1.013 125 S CB -0.480 62.722 63.200 0.003 0.000 0.820 125 S HN 0.272 nan 8.310 nan 0.000 0.476 126 S N 1.538 117.217 115.700 -0.034 0.000 2.345 126 S HA -0.032 4.438 4.470 0.000 0.000 0.220 126 S C 2.065 176.638 174.600 -0.045 0.000 1.031 126 S CA 1.219 59.399 58.200 -0.033 0.000 0.996 126 S CB -0.725 62.459 63.200 -0.027 0.000 0.882 126 S HN 0.437 nan 8.310 nan 0.000 0.445 127 V N 2.498 122.361 119.914 -0.085 0.000 2.278 127 V HA -0.315 3.805 4.120 0.000 0.000 0.251 127 V C 2.665 178.763 176.094 0.005 0.000 1.062 127 V CA 1.939 64.202 62.300 -0.060 0.000 1.038 127 V CB -1.400 30.355 31.823 -0.114 0.000 0.646 127 V HN 0.557 nan 8.190 nan 0.000 0.447 128 A N -0.370 122.461 122.820 0.017 0.000 1.883 128 A HA -0.200 4.120 4.320 0.000 0.000 0.217 128 A C 2.414 180.011 177.584 0.020 0.000 1.186 128 A CA 2.306 54.367 52.037 0.039 0.000 0.624 128 A CB -0.836 18.187 19.000 0.039 0.000 0.822 128 A HN 0.348 nan 8.150 nan 0.000 0.444 129 V N -0.088 119.825 119.914 -0.002 0.000 2.332 129 V HA -0.235 3.885 4.120 0.000 0.000 0.248 129 V C 2.805 178.879 176.094 -0.033 0.000 1.055 129 V CA 2.117 64.406 62.300 -0.018 0.000 1.038 129 V CB -1.456 30.351 31.823 -0.027 0.000 0.651 129 V HN 0.648 nan 8.190 nan 0.000 0.450 130 G N -0.508 108.268 108.800 -0.040 0.000 2.418 130 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 130 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 130 G C 1.680 176.574 174.900 -0.010 0.000 1.158 130 G CA 1.190 46.256 45.100 -0.057 0.000 0.771 130 G HN 0.383 nan 8.290 nan 0.000 0.545 131 V N 1.601 121.540 119.914 0.042 0.000 2.295 131 V HA -0.094 4.026 4.120 0.000 0.000 0.246 131 V C 3.163 179.303 176.094 0.077 0.000 1.049 131 V CA 2.072 64.443 62.300 0.119 0.000 1.024 131 V CB -1.093 30.824 31.823 0.157 0.000 0.648 131 V HN 0.445 nan 8.190 nan 0.000 0.447 132 G N -0.392 108.424 108.800 0.025 0.000 2.442 132 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 132 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 132 G C 1.667 176.508 174.900 -0.098 0.000 1.141 132 G CA 0.965 46.047 45.100 -0.030 0.000 0.763 132 G HN 0.487 nan 8.290 nan 0.000 0.554 133 K N -0.431 119.919 120.400 -0.082 0.000 2.025 133 K HA 0.065 4.385 4.320 0.000 0.000 0.207 133 K C 2.639 179.155 176.600 -0.140 0.000 1.049 133 K CA 1.201 57.426 56.287 -0.104 0.000 0.933 133 K CB -0.237 32.208 32.500 -0.093 0.000 0.714 133 K HN 0.265 nan 8.250 nan 0.000 0.438 134 M N 1.053 120.580 119.600 -0.121 0.000 2.149 134 M HA -0.200 4.280 4.480 0.000 0.000 0.261 134 M C 2.292 178.297 176.300 -0.492 0.000 1.064 134 M CA 1.461 56.673 55.300 -0.147 0.000 1.102 134 M CB -0.133 32.497 32.600 0.050 0.000 1.369 134 M HN 0.044 nan 8.290 nan 0.000 0.408 135 K N 0.600 120.545 120.400 -0.757 0.000 2.026 135 K HA -0.201 4.119 4.320 0.000 0.000 0.208 135 K C 1.742 177.986 176.600 -0.594 0.000 1.048 135 K CA 1.594 57.140 56.287 -1.236 0.000 0.929 135 K CB -0.107 31.981 32.500 -0.687 0.000 0.713 135 K HN 0.412 nan 8.250 nan 0.000 0.439 136 E N -0.322 119.680 120.200 -0.330 0.000 2.051 136 E HA -0.165 4.185 4.350 0.000 0.000 0.192 136 E C 1.895 178.392 176.600 -0.171 0.000 0.991 136 E CA 1.088 57.369 56.400 -0.199 0.000 0.799 136 E CB -0.057 29.562 29.700 -0.135 0.000 0.748 136 E HN 0.420 nan 8.360 nan 0.000 0.449 137 A N 1.158 123.877 122.820 -0.168 0.000 1.930 137 A HA -0.048 4.272 4.320 0.000 0.000 0.217 137 A C 2.319 179.846 177.584 -0.095 0.000 1.175 137 A CA 1.495 53.467 52.037 -0.109 0.000 0.627 137 A CB -0.464 18.485 19.000 -0.086 0.000 0.815 137 A HN 0.311 nan 8.150 nan 0.000 0.443 138 A N 0.089 122.822 122.820 -0.146 0.000 1.865 138 A HA -0.097 4.223 4.320 0.000 0.000 0.217 138 A C 2.188 179.748 177.584 -0.040 0.000 1.191 138 A CA 1.573 53.571 52.037 -0.065 0.000 0.623 138 A CB -0.711 18.257 19.000 -0.054 0.000 0.826 138 A HN 0.465 nan 8.150 nan 0.000 0.444 139 L N -0.845 120.319 121.223 -0.098 0.000 1.989 139 L HA -0.254 4.086 4.340 0.000 0.000 0.211 139 L C 3.184 180.034 176.870 -0.033 0.000 1.071 139 L CA 1.265 56.075 54.840 -0.051 0.000 0.749 139 L CB -0.791 41.221 42.059 -0.079 0.000 0.890 139 L HN 0.477 nan 8.230 nan 0.000 0.431 140 A N 0.467 123.259 122.820 -0.047 0.000 1.896 140 A HA -0.275 4.045 4.320 0.000 0.000 0.220 140 A C 2.180 179.755 177.584 -0.016 0.000 1.206 140 A CA 2.168 54.187 52.037 -0.031 0.000 0.647 140 A CB -0.896 18.081 19.000 -0.037 0.000 0.828 140 A HN 0.417 nan 8.150 nan 0.000 0.455 141 I N -0.298 120.264 120.570 -0.012 0.000 2.361 141 I HA -0.209 3.961 4.170 0.000 0.000 0.251 141 I C 2.557 178.683 176.117 0.014 0.000 1.133 141 I CA 1.674 62.976 61.300 0.003 0.000 1.413 141 I CB -0.379 37.626 38.000 0.008 0.000 1.073 141 I HN 0.416 nan 8.210 nan 0.000 0.424 142 V N 0.376 120.302 119.914 0.020 0.000 2.407 142 V HA -0.131 3.989 4.120 0.000 0.000 0.245 142 V C 1.930 178.035 176.094 0.018 0.000 1.041 142 V CA 1.730 64.047 62.300 0.029 0.000 1.040 142 V CB -0.640 31.211 31.823 0.047 0.000 0.671 142 V HN 0.371 nan 8.190 nan 0.000 0.455 143 N N 1.122 119.828 118.700 0.009 0.000 2.520 143 N HA -0.078 4.662 4.740 0.000 0.000 0.185 143 N C 0.483 175.995 175.510 0.003 0.000 1.068 143 N CA 1.054 54.106 53.050 0.004 0.000 0.911 143 N CB -0.638 37.847 38.487 -0.003 0.000 0.961 143 N HN 0.734 nan 8.380 nan 0.000 0.446 144 D N 1.457 121.858 120.400 0.003 0.000 2.434 144 D HA 0.023 4.663 4.640 0.000 0.000 0.252 144 D C -1.577 174.726 176.300 0.005 0.000 1.185 144 D CA -1.421 52.580 54.000 0.002 0.000 0.886 144 D CB 1.147 41.948 40.800 0.002 0.000 1.148 144 D HN 0.058 nan 8.370 nan 0.000 0.483 145 P HA 0.115 nan 4.420 nan 0.000 0.229 145 P C -0.180 177.123 177.300 0.005 0.000 1.160 145 P CA 0.089 63.191 63.100 0.004 0.000 0.777 145 P CB 0.058 31.759 31.700 0.002 0.000 0.814 146 A N 0.575 123.398 122.820 0.005 0.000 2.587 146 A HA 0.355 4.675 4.320 0.000 0.000 0.233 146 A C 1.620 179.209 177.584 0.007 0.000 1.049 146 A CA 0.713 52.753 52.037 0.005 0.000 0.754 146 A CB -1.265 17.738 19.000 0.005 0.000 0.977 146 A HN 0.376 nan 8.150 nan 0.000 0.509 147 G N 0.382 109.186 108.800 0.007 0.000 2.296 147 G HA2 -0.230 3.730 3.960 0.000 0.000 0.282 147 G HA3 -0.230 3.730 3.960 0.000 0.000 0.282 147 G C 0.024 174.930 174.900 0.011 0.000 1.014 147 G CA 1.016 46.122 45.100 0.009 0.000 0.812 147 G HN 1.243 nan 8.290 nan 0.000 0.508 148 I N -0.807 119.769 120.570 0.010 0.000 2.894 148 I HA 0.356 4.526 4.170 0.000 0.000 0.302 148 I C 0.360 176.483 176.117 0.010 0.000 1.188 148 I CA -0.870 60.438 61.300 0.012 0.000 1.014 148 I CB 1.818 39.827 38.000 0.014 0.000 1.242 148 I HN -0.002 nan 8.210 nan 0.000 0.430 149 T N 6.528 121.089 114.554 0.011 0.000 2.871 149 T HA 0.153 4.503 4.350 0.000 0.000 0.296 149 T C -2.330 172.375 174.700 0.008 0.000 0.998 149 T CA -0.331 61.774 62.100 0.009 0.000 1.162 149 T CB -0.117 68.757 68.868 0.010 0.000 0.947 149 T HN 0.288 nan 8.240 nan 0.000 0.536 150 P HA 0.561 nan 4.420 nan 0.000 0.271 150 P C 0.203 177.506 177.300 0.005 0.000 1.218 150 P CA -0.198 62.906 63.100 0.006 0.000 0.780 150 P CB 0.851 32.553 31.700 0.004 0.000 0.901 151 G N 0.365 109.168 108.800 0.005 0.000 2.428 151 G HA2 0.356 4.316 3.960 0.000 0.000 0.304 151 G HA3 0.356 4.316 3.960 0.000 0.000 0.304 151 G C -2.021 172.881 174.900 0.003 0.000 1.303 151 G CA -0.600 44.502 45.100 0.004 0.000 0.825 151 G HN 0.513 nan 8.290 nan 0.000 0.484 152 D N -1.111 119.290 120.400 0.002 0.000 2.317 152 D HA 0.489 5.129 4.640 0.000 0.000 0.234 152 D C 0.531 176.831 176.300 0.001 0.000 1.112 152 D CA -0.381 53.620 54.000 0.000 0.000 0.840 152 D CB 0.911 41.710 40.800 -0.002 0.000 1.078 152 D HN 0.345 nan 8.370 nan 0.000 0.486 153 C N 3.034 122.335 119.300 0.001 0.000 2.589 153 C HA 0.116 4.576 4.460 0.000 0.000 0.307 153 C C 2.241 177.230 174.990 -0.001 0.000 1.328 153 C CA 0.146 59.165 59.018 0.003 0.000 1.742 153 C CB -1.759 25.986 27.740 0.008 0.000 2.037 153 C HN 0.796 nan 8.230 nan 0.000 0.592 154 S N 1.579 117.276 115.700 -0.005 0.000 2.383 154 S HA -0.088 4.382 4.470 0.000 0.000 0.227 154 S C 2.014 176.605 174.600 -0.014 0.000 1.026 154 S CA 1.385 59.580 58.200 -0.008 0.000 0.981 154 S CB -0.272 62.923 63.200 -0.009 0.000 0.818 154 S HN 0.586 nan 8.310 nan 0.000 0.472 155 A N 2.032 124.843 122.820 -0.015 0.000 1.858 155 A HA 0.091 4.411 4.320 0.000 0.000 0.216 155 A C 2.267 179.833 177.584 -0.030 0.000 1.190 155 A CA 1.590 53.613 52.037 -0.023 0.000 0.617 155 A CB -1.123 17.864 19.000 -0.020 0.000 0.827 155 A HN 0.537 nan 8.150 nan 0.000 0.443 156 L N -0.052 121.159 121.223 -0.020 0.000 2.013 156 L HA -0.168 4.172 4.340 0.000 0.000 0.212 156 L C 2.761 179.620 176.870 -0.018 0.000 1.073 156 L CA 2.371 57.201 54.840 -0.017 0.000 0.753 156 L CB -0.864 41.197 42.059 0.004 0.000 0.890 156 L HN 0.389 nan 8.230 nan 0.000 0.432 157 A N -1.806 121.010 122.820 -0.007 0.000 1.917 157 A HA -0.290 4.030 4.320 0.000 0.000 0.219 157 A C 2.541 180.115 177.584 -0.018 0.000 1.182 157 A CA 2.269 54.306 52.037 -0.000 0.000 0.633 157 A CB -1.251 17.748 19.000 -0.002 0.000 0.819 157 A HN 0.537 nan 8.150 nan 0.000 0.448 158 S N -1.034 114.646 115.700 -0.034 0.000 2.368 158 S HA -0.208 4.262 4.470 0.000 0.000 0.225 158 S C 2.051 176.595 174.600 -0.094 0.000 1.030 158 S CA 1.633 59.804 58.200 -0.048 0.000 0.999 158 S CB -0.348 62.827 63.200 -0.043 0.000 0.844 158 S HN 0.684 nan 8.310 nan 0.000 0.459 159 E N 0.268 120.387 120.200 -0.134 0.000 2.049 159 E HA -0.177 4.173 4.350 0.000 0.000 0.198 159 E C 2.012 178.346 176.600 -0.444 0.000 1.007 159 E CA 1.682 57.908 56.400 -0.289 0.000 0.809 159 E CB -0.289 29.264 29.700 -0.245 0.000 0.749 159 E HN 0.607 nan 8.360 nan 0.000 0.450 160 I N 0.916 121.372 120.570 -0.191 0.000 2.208 160 I HA -0.284 3.886 4.170 0.000 0.000 0.245 160 I C 2.586 178.782 176.117 0.131 0.000 1.097 160 I CA 1.041 62.341 61.300 -0.001 0.000 1.363 160 I CB -0.327 37.767 38.000 0.157 0.000 1.051 160 I HN 0.202 nan 8.210 nan 0.000 0.413 161 A N 0.898 123.764 122.820 0.078 0.000 1.908 161 A HA -0.154 4.166 4.320 0.000 0.000 0.218 161 A C 2.463 180.110 177.584 0.105 0.000 1.181 161 A CA 1.945 54.056 52.037 0.122 0.000 0.627 161 A CB -1.504 17.513 19.000 0.029 0.000 0.818 161 A HN 0.460 nan 8.150 nan 0.000 0.445 162 G N -1.236 107.536 108.800 -0.046 0.000 2.476 162 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 162 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 162 G C 1.424 176.358 174.900 0.057 0.000 1.164 162 G CA 1.334 46.403 45.100 -0.052 0.000 0.768 162 G HN 0.493 nan 8.290 nan 0.000 0.560 163 Y N 0.302 120.636 120.300 0.056 0.000 2.049 163 Y HA -0.042 4.508 4.550 0.000 0.000 0.277 163 Y C 2.643 178.529 175.900 -0.023 0.000 1.143 163 Y CA 0.502 58.592 58.100 -0.017 0.000 1.115 163 Y CB -1.485 36.919 38.460 -0.093 0.000 0.975 163 Y HN 0.166 nan 8.280 nan 0.000 0.487 164 F N 0.585 120.644 119.950 0.182 0.000 2.063 164 F HA -0.314 4.213 4.527 0.000 0.000 0.298 164 F C 2.268 178.114 175.800 0.077 0.000 1.105 164 F CA 2.100 60.160 58.000 0.101 0.000 1.215 164 F CB -0.784 38.254 39.000 0.063 0.000 0.972 164 F HN 0.077 nan 8.300 nan 0.000 0.483 165 D N -0.412 120.136 120.400 0.247 0.000 2.144 165 D HA -0.146 4.494 4.640 0.000 0.000 0.199 165 D C 2.363 178.735 176.300 0.120 0.000 0.984 165 D CA 1.201 55.291 54.000 0.150 0.000 0.834 165 D CB -0.300 40.560 40.800 0.100 0.000 0.955 165 D HN 0.381 nan 8.370 nan 0.000 0.465 166 R N 0.632 121.204 120.500 0.121 0.000 2.153 166 R HA 0.180 4.520 4.340 0.000 0.000 0.218 166 R C 2.077 178.425 176.300 0.079 0.000 1.072 166 R CA 1.010 57.166 56.100 0.093 0.000 0.990 166 R CB -0.356 30.001 30.300 0.095 0.000 0.889 166 R HN 0.015 nan 8.270 nan 0.000 0.452 167 A N 2.287 125.159 122.820 0.086 0.000 1.851 167 A HA -0.077 4.243 4.320 0.000 0.000 0.216 167 A C 2.606 180.246 177.584 0.092 0.000 1.195 167 A CA 1.933 54.013 52.037 0.072 0.000 0.622 167 A CB -0.932 18.108 19.000 0.066 0.000 0.831 167 A HN 0.500 nan 8.150 nan 0.000 0.444 168 A N -0.072 122.817 122.820 0.115 0.000 1.859 168 A HA 0.013 4.333 4.320 0.000 0.000 0.217 168 A C 2.583 180.214 177.584 0.079 0.000 1.198 168 A CA 2.962 55.059 52.037 0.100 0.000 0.629 168 A CB -1.390 17.669 19.000 0.099 0.000 0.830 168 A HN 1.339 nan 8.150 nan 0.000 0.446 169 A N -0.411 122.451 122.820 0.071 0.000 1.958 169 A HA 0.059 4.379 4.320 0.000 0.000 0.221 169 A C 2.357 179.974 177.584 0.055 0.000 1.178 169 A CA 2.328 54.399 52.037 0.057 0.000 0.642 169 A CB -1.012 18.020 19.000 0.052 0.000 0.816 169 A HN 1.338 nan 8.150 nan 0.000 0.453 170 A N -0.581 122.273 122.820 0.057 0.000 2.239 170 A HA 0.239 4.559 4.320 0.000 0.000 0.209 170 A C 1.534 179.155 177.584 0.062 0.000 1.171 170 A CA 1.452 53.517 52.037 0.046 0.000 0.768 170 A CB -0.644 18.373 19.000 0.028 0.000 0.790 170 A HN 1.273 nan 8.150 nan 0.000 0.478 171 V N -4.354 115.615 119.914 0.091 0.000 3.252 171 V HA 0.339 4.459 4.120 0.000 0.000 0.320 171 V C 0.281 176.439 176.094 0.107 0.000 1.459 171 V CA 0.073 62.457 62.300 0.141 0.000 1.095 171 V CB -0.489 31.475 31.823 0.235 0.000 0.997 171 V HN 0.163 nan 8.190 nan 0.000 0.469 172 S N 0.000 115.743 115.700 0.072 0.000 2.498 172 S HA 0.000 4.470 4.470 0.000 0.000 0.327 172 S CA 0.000 58.231 58.200 0.052 0.000 1.107 172 S CB 0.000 63.225 63.200 0.042 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517