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 2uum_1_J DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVVS QADTRGEMLS TAQIDALSQM VAESNKRLDV VNRITSNAST DATA SEQUENCE IVSNAARSLF AEQPQLIAPG GNAYTSTRMA ACLRDMEIIL RYVTYAVFAG DATA SEQUENCE DASVLEDRCL NGLRETYLAL GTPGSSVAVG VGKMKEAALA IVNDPAGITP DATA SEQUENCE GDCSALASEI ASYFDRACAA 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 0.000 175.993 176.300 -0.512 0.000 1.140 1 M CA 0.000 55.060 55.300 -0.399 0.000 0.988 1 M CB 0.000 32.507 32.600 -0.155 0.000 1.302 2 F N 0.960 120.924 119.950 0.025 0.000 2.508 2 F HA 0.679 5.206 4.527 0.000 0.000 0.325 2 F C -0.183 175.643 175.800 0.042 0.000 1.090 2 F CA -0.367 57.655 58.000 0.036 0.000 0.945 2 F CB 1.500 40.519 39.000 0.032 0.000 1.156 2 F HN 0.761 nan 8.300 nan 0.000 0.463 3 D N 0.621 121.183 120.400 0.270 0.000 2.437 3 D HA 0.520 5.160 4.640 0.000 0.000 0.259 3 D C 0.971 177.346 176.300 0.125 0.000 1.118 3 D CA -0.526 53.581 54.000 0.178 0.000 1.017 3 D CB 0.802 41.712 40.800 0.183 0.000 1.120 3 D HN 0.546 nan 8.370 nan 0.000 0.541 4 A N -0.102 122.705 122.820 -0.022 0.000 1.927 4 A HA -0.188 4.132 4.320 0.000 0.000 0.220 4 A C 1.974 179.474 177.584 -0.140 0.000 1.185 4 A CA 1.399 53.348 52.037 -0.147 0.000 0.639 4 A CB -1.244 17.567 19.000 -0.315 0.000 0.820 4 A HN 0.596 nan 8.150 nan 0.000 0.451 5 F N 0.478 120.438 119.950 0.016 0.000 2.051 5 F HA -0.187 4.340 4.527 -0.000 0.000 0.296 5 F C 3.092 178.895 175.800 0.006 0.000 1.122 5 F CA 1.912 59.915 58.000 0.006 0.000 1.201 5 F CB -0.944 38.061 39.000 0.009 0.000 0.978 5 F HN 0.360 nan 8.300 nan 0.000 0.472 6 T N -1.439 113.282 114.554 0.277 0.000 2.915 6 T HA -0.190 4.160 4.350 0.000 0.000 0.269 6 T C 1.816 176.527 174.700 0.018 0.000 1.071 6 T CA 1.325 63.543 62.100 0.197 0.000 1.132 6 T CB -0.309 68.737 68.868 0.296 0.000 0.878 6 T HN 0.024 nan 8.240 nan 0.000 0.479 7 K N 1.456 121.819 120.400 -0.061 0.000 2.009 7 K HA -0.028 4.292 4.320 0.000 0.000 0.210 7 K C 2.100 178.512 176.600 -0.313 0.000 1.049 7 K CA 1.822 57.858 56.287 -0.419 0.000 0.929 7 K CB -1.091 31.286 32.500 -0.205 0.000 0.714 7 K HN 0.335 nan 8.250 nan 0.000 0.440 8 V N 0.094 119.931 119.914 -0.129 0.000 2.358 8 V HA -0.193 3.927 4.120 0.000 0.000 0.246 8 V C 2.365 178.420 176.094 -0.066 0.000 1.047 8 V CA 1.624 63.874 62.300 -0.084 0.000 1.035 8 V CB -0.364 31.443 31.823 -0.028 0.000 0.658 8 V HN 0.161 nan 8.190 nan 0.000 0.452 9 V N 0.898 120.797 119.914 -0.024 0.000 2.282 9 V HA -0.289 3.831 4.120 0.000 0.000 0.249 9 V C 2.803 178.872 176.094 -0.042 0.000 1.057 9 V CA 2.560 64.856 62.300 -0.007 0.000 1.032 9 V CB -0.860 30.985 31.823 0.037 0.000 0.645 9 V HN 0.760 nan 8.190 nan 0.000 0.447 10 S N -0.864 114.771 115.700 -0.109 0.000 2.399 10 S HA -0.281 4.189 4.470 0.000 0.000 0.231 10 S C 1.926 176.462 174.600 -0.107 0.000 1.022 10 S CA 1.858 59.993 58.200 -0.108 0.000 0.983 10 S CB -0.329 62.728 63.200 -0.237 0.000 0.803 10 S HN 0.705 nan 8.310 nan 0.000 0.480 11 Q N 0.436 120.152 119.800 -0.140 0.000 2.123 11 Q HA 0.181 4.521 4.340 0.000 0.000 0.199 11 Q C 2.610 178.578 176.000 -0.054 0.000 0.966 11 Q CA 1.220 56.964 55.803 -0.099 0.000 0.845 11 Q CB -0.429 28.243 28.738 -0.109 0.000 0.907 11 Q HN 0.773 nan 8.270 nan 0.000 0.439 12 A N 0.978 123.771 122.820 -0.045 0.000 1.930 12 A HA -0.240 4.080 4.320 0.000 0.000 0.217 12 A C 1.646 179.221 177.584 -0.014 0.000 1.175 12 A CA 1.863 53.886 52.037 -0.023 0.000 0.627 12 A CB -0.539 18.452 19.000 -0.015 0.000 0.815 12 A HN 0.398 nan 8.150 nan 0.000 0.443 13 D N -0.515 119.877 120.400 -0.013 0.000 2.117 13 D HA -0.153 4.487 4.640 0.000 0.000 0.198 13 D C 2.097 178.396 176.300 -0.001 0.000 0.982 13 D CA 2.196 56.196 54.000 -0.001 0.000 0.828 13 D CB -0.183 40.622 40.800 0.009 0.000 0.967 13 D HN 0.457 nan 8.370 nan 0.000 0.464 14 T N -2.428 112.123 114.554 -0.005 0.000 3.051 14 T HA -0.051 4.299 4.350 0.000 0.000 0.269 14 T C 1.728 176.426 174.700 -0.003 0.000 1.127 14 T CA 0.576 62.675 62.100 -0.001 0.000 1.107 14 T CB -0.226 68.641 68.868 -0.002 0.000 0.898 14 T HN 0.113 nan 8.240 nan 0.000 0.517 15 R N -0.063 120.433 120.500 -0.007 0.000 2.362 15 R HA 0.352 4.692 4.340 0.000 0.000 0.227 15 R C 1.771 178.069 176.300 -0.003 0.000 0.905 15 R CA 0.317 56.414 56.100 -0.006 0.000 1.067 15 R CB 0.266 30.560 30.300 -0.009 0.000 1.078 15 R HN 0.499 nan 8.270 nan 0.000 0.516 16 G N 1.826 110.625 108.800 -0.002 0.000 2.168 16 G HA2 -0.317 3.643 3.960 0.000 0.000 0.257 16 G HA3 -0.317 3.643 3.960 0.000 0.000 0.257 16 G C -0.151 174.749 174.900 -0.001 0.000 0.997 16 G CA 0.420 45.520 45.100 0.000 0.000 0.708 16 G HN 0.375 nan 8.290 nan 0.000 0.520 17 E N -0.346 119.852 120.200 -0.002 0.000 2.227 17 E HA 0.685 5.035 4.350 0.000 0.000 0.268 17 E C 1.141 177.740 176.600 -0.001 0.000 0.990 17 E CA -0.864 55.535 56.400 -0.002 0.000 0.856 17 E CB 0.672 30.370 29.700 -0.004 0.000 1.159 17 E HN 0.364 nan 8.360 nan 0.000 0.401 18 M N 1.762 121.362 119.600 -0.000 0.000 2.283 18 M HA 0.298 4.778 4.480 0.000 0.000 0.314 18 M C -0.134 176.167 176.300 0.002 0.000 1.153 18 M CA -0.576 54.725 55.300 0.002 0.000 1.084 18 M CB 0.342 32.944 32.600 0.002 0.000 1.468 18 M HN 0.261 nan 8.290 nan 0.000 0.474 19 L N 1.770 122.996 121.223 0.005 0.000 2.410 19 L HA 0.125 4.465 4.340 0.000 0.000 0.273 19 L C 0.911 177.784 176.870 0.005 0.000 1.152 19 L CA -0.361 54.483 54.840 0.006 0.000 0.855 19 L CB 0.555 42.623 42.059 0.015 0.000 1.129 19 L HN 0.896 nan 8.230 nan 0.000 0.463 20 S N 0.405 116.106 115.700 0.002 0.000 2.558 20 S HA -0.041 4.429 4.470 0.000 0.000 0.288 20 S C 1.371 175.974 174.600 0.004 0.000 1.318 20 S CA -0.093 58.108 58.200 0.002 0.000 1.056 20 S CB 0.999 64.198 63.200 -0.001 0.000 0.853 20 S HN 0.823 nan 8.310 nan 0.000 0.505 21 T N 0.871 115.428 114.554 0.004 0.000 2.929 21 T HA -0.064 4.286 4.350 0.000 0.000 0.271 21 T C 1.913 176.616 174.700 0.006 0.000 1.085 21 T CA 0.970 63.074 62.100 0.007 0.000 1.125 21 T CB -0.859 68.012 68.868 0.006 0.000 0.874 21 T HN 0.946 nan 8.240 nan 0.000 0.494 22 A N 2.039 124.860 122.820 0.002 0.000 1.859 22 A HA -0.222 4.098 4.320 0.000 0.000 0.217 22 A C 2.488 180.073 177.584 0.000 0.000 1.198 22 A CA 1.996 54.033 52.037 0.000 0.000 0.629 22 A CB -1.079 17.919 19.000 -0.003 0.000 0.830 22 A HN 0.645 nan 8.150 nan 0.000 0.446 23 Q N -0.651 119.149 119.800 0.001 0.000 2.112 23 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 23 Q C 2.115 178.122 176.000 0.013 0.000 0.987 23 Q CA 1.775 57.579 55.803 0.002 0.000 0.858 23 Q CB -0.396 28.343 28.738 0.002 0.000 0.905 23 Q HN 0.772 nan 8.270 nan 0.000 0.420 24 I N 0.765 121.347 120.570 0.020 0.000 2.202 24 I HA -0.248 3.922 4.170 0.000 0.000 0.242 24 I C 1.556 177.692 176.117 0.031 0.000 1.091 24 I CA 0.949 62.270 61.300 0.035 0.000 1.368 24 I CB -0.398 37.621 38.000 0.032 0.000 1.058 24 I HN 0.155 nan 8.210 nan 0.000 0.410 25 D N 1.433 121.844 120.400 0.018 0.000 2.133 25 D HA -0.186 4.454 4.640 0.000 0.000 0.195 25 D C 2.244 178.547 176.300 0.005 0.000 0.997 25 D CA 1.631 55.638 54.000 0.012 0.000 0.840 25 D CB -0.229 40.575 40.800 0.006 0.000 0.947 25 D HN 0.347 nan 8.370 nan 0.000 0.452 26 A N 0.509 123.328 122.820 -0.002 0.000 1.908 26 A HA -0.159 4.161 4.320 0.000 0.000 0.218 26 A C 2.396 179.963 177.584 -0.027 0.000 1.181 26 A CA 1.109 53.137 52.037 -0.016 0.000 0.627 26 A CB -0.813 18.174 19.000 -0.022 0.000 0.818 26 A HN 0.233 nan 8.150 nan 0.000 0.445 27 L N -0.883 120.332 121.223 -0.013 0.000 2.056 27 L HA -0.142 4.198 4.340 0.000 0.000 0.207 27 L C 2.871 179.749 176.870 0.014 0.000 1.078 27 L CA 1.337 56.162 54.840 -0.026 0.000 0.749 27 L CB -0.482 41.614 42.059 0.061 0.000 0.901 27 L HN 0.319 nan 8.230 nan 0.000 0.433 28 S N -0.823 114.903 115.700 0.044 0.000 2.374 28 S HA -0.255 4.215 4.470 0.000 0.000 0.227 28 S C 1.985 176.597 174.600 0.019 0.000 1.037 28 S CA 1.254 59.481 58.200 0.045 0.000 1.024 28 S CB -0.204 63.016 63.200 0.035 0.000 0.861 28 S HN 0.383 nan 8.310 nan 0.000 0.456 29 Q N 0.491 120.291 119.800 0.000 0.000 2.030 29 Q HA -0.086 4.254 4.340 0.000 0.000 0.204 29 Q C 2.166 178.152 176.000 -0.023 0.000 0.986 29 Q CA 1.286 57.083 55.803 -0.010 0.000 0.843 29 Q CB -0.478 28.251 28.738 -0.016 0.000 0.904 29 Q HN 0.504 nan 8.270 nan 0.000 0.420 30 M N 0.118 119.689 119.600 -0.049 0.000 2.279 30 M HA -0.143 4.337 4.480 0.000 0.000 0.264 30 M C 1.817 178.080 176.300 -0.062 0.000 1.062 30 M CA 0.975 56.228 55.300 -0.078 0.000 1.099 30 M CB 0.034 32.543 32.600 -0.152 0.000 1.394 30 M HN 0.025 nan 8.290 nan 0.000 0.426 31 V N 0.504 120.407 119.914 -0.019 0.000 2.379 31 V HA -0.170 3.950 4.120 0.000 0.000 0.245 31 V C 2.625 178.729 176.094 0.016 0.000 1.044 31 V CA 1.655 63.972 62.300 0.030 0.000 1.036 31 V CB -1.182 30.698 31.823 0.095 0.000 0.664 31 V HN 0.605 nan 8.190 nan 0.000 0.453 32 A N -0.637 122.190 122.820 0.011 0.000 2.019 32 A HA -0.182 4.138 4.320 0.000 0.000 0.219 32 A C 1.907 179.492 177.584 0.002 0.000 1.164 32 A CA 1.519 53.561 52.037 0.008 0.000 0.644 32 A CB -0.286 18.717 19.000 0.006 0.000 0.805 32 A HN 0.634 nan 8.150 nan 0.000 0.449 33 E N -0.246 119.951 120.200 -0.006 0.000 2.499 33 E HA 0.029 4.379 4.350 0.000 0.000 0.199 33 E C 1.472 178.066 176.600 -0.009 0.000 1.016 33 E CA 0.485 56.881 56.400 -0.007 0.000 0.933 33 E CB 0.224 29.917 29.700 -0.012 0.000 1.050 33 E HN 0.740 nan 8.360 nan 0.000 0.462 34 S N 0.352 116.046 115.700 -0.011 0.000 2.406 34 S HA -0.134 4.336 4.470 0.000 0.000 0.228 34 S C 1.548 176.144 174.600 -0.006 0.000 1.020 34 S CA 0.878 59.066 58.200 -0.019 0.000 0.965 34 S CB -0.305 62.883 63.200 -0.020 0.000 0.798 34 S HN 0.253 nan 8.310 nan 0.000 0.488 35 N N 1.816 120.520 118.700 0.005 0.000 2.104 35 N HA -0.104 4.636 4.740 0.000 0.000 0.190 35 N C 1.814 177.336 175.510 0.020 0.000 1.024 35 N CA 1.507 54.566 53.050 0.015 0.000 0.853 35 N CB -0.182 38.315 38.487 0.016 0.000 1.008 35 N HN 0.521 nan 8.380 nan 0.000 0.424 36 K N 0.820 121.230 120.400 0.016 0.000 2.057 36 K HA -0.145 4.175 4.320 0.000 0.000 0.207 36 K C 2.120 178.739 176.600 0.032 0.000 1.049 36 K CA 0.786 57.086 56.287 0.022 0.000 0.931 36 K CB -0.132 32.378 32.500 0.016 0.000 0.714 36 K HN 0.172 nan 8.250 nan 0.000 0.440 37 R N 1.396 121.911 120.500 0.024 0.000 2.080 37 R HA -0.132 4.208 4.340 0.000 0.000 0.236 37 R C 2.290 178.627 176.300 0.060 0.000 1.137 37 R CA 1.331 57.453 56.100 0.036 0.000 0.943 37 R CB -0.314 29.986 30.300 -0.001 0.000 0.846 37 R HN 0.106 nan 8.270 nan 0.000 0.431 38 L N 0.661 121.912 121.223 0.048 0.000 2.046 38 L HA -0.218 4.122 4.340 0.000 0.000 0.208 38 L C 2.194 179.121 176.870 0.094 0.000 1.077 38 L CA 1.333 56.226 54.840 0.089 0.000 0.747 38 L CB -0.612 41.492 42.059 0.075 0.000 0.896 38 L HN 0.248 nan 8.230 nan 0.000 0.432 39 D N 0.037 120.477 120.400 0.067 0.000 2.116 39 D HA -0.202 4.438 4.640 0.000 0.000 0.193 39 D C 2.287 178.629 176.300 0.070 0.000 0.998 39 D CA 2.026 56.062 54.000 0.061 0.000 0.836 39 D CB -0.319 40.508 40.800 0.045 0.000 0.951 39 D HN 0.345 nan 8.370 nan 0.000 0.449 40 V N -0.298 119.662 119.914 0.076 0.000 2.287 40 V HA -0.218 3.902 4.120 0.000 0.000 0.248 40 V C 2.403 178.561 176.094 0.107 0.000 1.053 40 V CA 1.527 63.880 62.300 0.089 0.000 1.027 40 V CB -0.896 30.984 31.823 0.095 0.000 0.646 40 V HN 0.029 nan 8.190 nan 0.000 0.447 41 V N 1.714 121.706 119.914 0.130 0.000 2.255 41 V HA -0.296 3.824 4.120 0.000 0.000 0.247 41 V C 2.719 178.875 176.094 0.104 0.000 1.051 41 V CA 2.907 65.295 62.300 0.146 0.000 1.018 41 V CB -1.366 30.602 31.823 0.241 0.000 0.641 41 V HN 0.763 nan 8.190 nan 0.000 0.445 42 N N 0.172 118.932 118.700 0.100 0.000 2.061 42 N HA -0.222 4.518 4.740 0.000 0.000 0.193 42 N C 1.962 177.505 175.510 0.055 0.000 1.030 42 N CA 1.935 55.028 53.050 0.070 0.000 0.856 42 N CB -0.245 38.283 38.487 0.067 0.000 1.023 42 N HN 0.382 nan 8.380 nan 0.000 0.424 43 R N -0.276 120.259 120.500 0.058 0.000 2.073 43 R HA -0.010 4.330 4.340 0.000 0.000 0.234 43 R C 2.340 178.670 176.300 0.050 0.000 1.134 43 R CA 1.561 57.691 56.100 0.049 0.000 0.952 43 R CB -0.387 29.942 30.300 0.049 0.000 0.850 43 R HN 0.336 nan 8.270 nan 0.000 0.433 44 I N -0.029 120.581 120.570 0.067 0.000 2.179 44 I HA -0.270 3.900 4.170 0.000 0.000 0.242 44 I C 2.202 178.348 176.117 0.048 0.000 1.088 44 I CA 1.420 62.764 61.300 0.074 0.000 1.357 44 I CB -0.473 37.594 38.000 0.113 0.000 1.051 44 I HN 0.192 nan 8.210 nan 0.000 0.409 45 T N 0.068 114.644 114.554 0.036 0.000 2.665 45 T HA -0.187 4.163 4.350 0.000 0.000 0.268 45 T C 1.981 176.688 174.700 0.012 0.000 1.035 45 T CA 1.912 64.020 62.100 0.012 0.000 1.151 45 T CB -0.259 68.614 68.868 0.007 0.000 0.862 45 T HN 0.256 nan 8.240 nan 0.000 0.438 46 S N 1.340 117.052 115.700 0.020 0.000 2.500 46 S HA -0.001 4.469 4.470 0.000 0.000 0.239 46 S C 1.198 175.807 174.600 0.015 0.000 0.989 46 S CA 0.649 58.859 58.200 0.016 0.000 0.951 46 S CB -0.281 62.931 63.200 0.020 0.000 0.759 46 S HN 0.554 nan 8.310 nan 0.000 0.523 47 N N 0.066 118.776 118.700 0.018 0.000 2.291 47 N HA 0.382 5.122 4.740 0.000 0.000 0.244 47 N C 1.132 176.652 175.510 0.016 0.000 1.216 47 N CA 0.229 53.289 53.050 0.016 0.000 0.879 47 N CB 0.474 38.971 38.487 0.018 0.000 1.167 47 N HN 0.234 nan 8.380 nan 0.000 0.515 48 A N 0.499 123.326 122.820 0.012 0.000 1.908 48 A HA -0.186 4.134 4.320 0.000 0.000 0.218 48 A C 2.202 179.791 177.584 0.008 0.000 1.181 48 A CA 2.059 54.102 52.037 0.010 0.000 0.627 48 A CB -0.533 18.462 19.000 -0.007 0.000 0.818 48 A HN 0.394 nan 8.150 nan 0.000 0.445 49 S N -0.755 114.949 115.700 0.005 0.000 2.470 49 S HA -0.096 4.374 4.470 0.000 0.000 0.225 49 S C 1.856 176.460 174.600 0.006 0.000 1.006 49 S CA 1.400 59.603 58.200 0.006 0.000 0.934 49 S CB -0.950 62.254 63.200 0.006 0.000 0.778 49 S HN 0.772 nan 8.310 nan 0.000 0.517 50 T N 0.967 115.524 114.554 0.005 0.000 2.896 50 T HA 0.176 4.526 4.350 0.000 0.000 0.263 50 T C 1.777 176.475 174.700 -0.003 0.000 1.050 50 T CA 0.576 62.677 62.100 0.002 0.000 1.140 50 T CB -0.796 68.073 68.868 0.001 0.000 0.877 50 T HN 0.346 nan 8.240 nan 0.000 0.457 51 I N 1.155 121.726 120.570 0.002 0.000 2.118 51 I HA -0.189 3.981 4.170 0.000 0.000 0.241 51 I C 2.715 178.828 176.117 -0.006 0.000 1.070 51 I CA 1.207 62.507 61.300 -0.000 0.000 1.327 51 I CB -0.491 37.522 38.000 0.022 0.000 1.034 51 I HN 0.135 nan 8.210 nan 0.000 0.405 52 V N 0.754 120.670 119.914 0.003 0.000 2.223 52 V HA -0.295 3.825 4.120 0.000 0.000 0.244 52 V C 2.645 178.727 176.094 -0.021 0.000 1.045 52 V CA 2.303 64.601 62.300 -0.003 0.000 1.000 52 V CB -0.899 30.930 31.823 0.010 0.000 0.635 52 V HN 0.630 nan 8.190 nan 0.000 0.445 53 S N 0.931 116.627 115.700 -0.006 0.000 2.359 53 S HA -0.285 4.185 4.470 0.000 0.000 0.224 53 S C 1.813 176.399 174.600 -0.024 0.000 1.035 53 S CA 1.931 60.130 58.200 -0.002 0.000 1.018 53 S CB -0.837 62.372 63.200 0.015 0.000 0.876 53 S HN 0.602 nan 8.310 nan 0.000 0.448 54 N N 2.864 121.548 118.700 -0.027 0.000 2.120 54 N HA 0.021 4.761 4.740 0.000 0.000 0.188 54 N C 2.060 177.525 175.510 -0.074 0.000 1.024 54 N CA 1.597 54.624 53.050 -0.039 0.000 0.852 54 N CB -1.139 37.328 38.487 -0.032 0.000 1.003 54 N HN 0.630 nan 8.380 nan 0.000 0.424 55 A N 1.132 123.900 122.820 -0.087 0.000 1.883 55 A HA -0.036 4.284 4.320 0.000 0.000 0.217 55 A C 2.409 179.859 177.584 -0.224 0.000 1.186 55 A CA 2.207 54.168 52.037 -0.126 0.000 0.624 55 A CB -1.031 17.909 19.000 -0.100 0.000 0.822 55 A HN 0.329 nan 8.150 nan 0.000 0.444 56 A N -0.289 122.380 122.820 -0.252 0.000 1.865 56 A HA -0.233 4.087 4.320 0.000 0.000 0.217 56 A C 2.269 179.451 177.584 -0.670 0.000 1.191 56 A CA 2.074 53.800 52.037 -0.517 0.000 0.623 56 A CB -0.594 18.246 19.000 -0.266 0.000 0.826 56 A HN 0.582 nan 8.150 nan 0.000 0.444 57 R N -0.577 119.790 120.500 -0.222 0.000 2.091 57 R HA -0.148 4.192 4.340 0.000 0.000 0.238 57 R C 2.504 178.760 176.300 -0.073 0.000 1.136 57 R CA 1.950 58.027 56.100 -0.038 0.000 0.959 57 R CB -0.371 29.943 30.300 0.023 0.000 0.856 57 R HN 0.519 nan 8.270 nan 0.000 0.437 58 S N 0.148 115.774 115.700 -0.124 0.000 2.368 58 S HA -0.117 4.353 4.470 0.000 0.000 0.224 58 S C 1.899 176.431 174.600 -0.112 0.000 1.029 58 S CA 1.083 59.231 58.200 -0.088 0.000 0.988 58 S CB -0.306 62.843 63.200 -0.086 0.000 0.838 58 S HN 0.375 nan 8.310 nan 0.000 0.462 59 L N 1.038 122.117 121.223 -0.241 0.000 2.012 59 L HA -0.012 4.328 4.340 0.000 0.000 0.210 59 L C 1.878 178.700 176.870 -0.081 0.000 1.073 59 L CA 2.085 56.785 54.840 -0.232 0.000 0.748 59 L CB -1.138 40.683 42.059 -0.397 0.000 0.891 59 L HN 0.323 nan 8.230 nan 0.000 0.431 60 F N 0.287 120.237 119.950 -0.001 0.000 2.171 60 F HA -0.083 4.444 4.527 0.000 0.000 0.300 60 F C 2.609 178.410 175.800 0.001 0.000 1.090 60 F CA 0.815 58.816 58.000 0.002 0.000 1.293 60 F CB -1.776 37.229 39.000 0.008 0.000 1.013 60 F HN 0.230 nan 8.300 nan 0.000 0.486 61 A N -0.145 122.776 122.820 0.167 0.000 1.933 61 A HA -0.182 4.138 4.320 0.000 0.000 0.218 61 A C 2.147 179.767 177.584 0.061 0.000 1.175 61 A CA 1.698 53.790 52.037 0.092 0.000 0.628 61 A CB -0.691 18.341 19.000 0.053 0.000 0.814 61 A HN 0.442 nan 8.150 nan 0.000 0.444 62 E N -0.875 119.352 120.200 0.046 0.000 2.216 62 E HA -0.045 4.305 4.350 0.000 0.000 0.192 62 E C 0.365 176.989 176.600 0.040 0.000 0.988 62 E CA 0.543 56.960 56.400 0.028 0.000 0.834 62 E CB 0.088 29.792 29.700 0.005 0.000 0.772 62 E HN 0.646 nan 8.360 nan 0.000 0.479 63 Q N 0.263 120.107 119.800 0.073 0.000 3.075 63 Q HA 0.124 4.464 4.340 0.000 0.000 0.318 63 Q C -2.113 173.946 176.000 0.099 0.000 0.907 63 Q CA -1.406 54.444 55.803 0.078 0.000 0.882 63 Q CB 1.352 30.138 28.738 0.079 0.000 1.386 63 Q HN 0.075 nan 8.270 nan 0.000 0.408 64 P HA -0.241 nan 4.420 nan 0.000 0.222 64 P C 1.306 178.616 177.300 0.018 0.000 1.147 64 P CA 1.104 64.233 63.100 0.048 0.000 0.790 64 P CB 0.265 31.981 31.700 0.026 0.000 0.780 65 Q N 0.419 120.230 119.800 0.017 0.000 2.248 65 Q HA -0.156 4.184 4.340 0.000 0.000 0.208 65 Q C 2.004 178.005 176.000 0.001 0.000 0.984 65 Q CA 1.377 57.180 55.803 -0.001 0.000 0.875 65 Q CB -1.546 27.194 28.738 0.002 0.000 0.910 65 Q HN 0.316 nan 8.270 nan 0.000 0.433 66 L N 0.728 121.968 121.223 0.029 0.000 2.201 66 L HA -0.034 4.306 4.340 0.000 0.000 0.212 66 L C 2.333 179.174 176.870 -0.048 0.000 1.105 66 L CA 1.191 56.050 54.840 0.031 0.000 0.775 66 L CB -0.251 41.891 42.059 0.139 0.000 0.913 66 L HN 0.338 nan 8.230 nan 0.000 0.440 67 I N -4.417 116.100 120.570 -0.088 0.000 4.154 67 I HA 0.365 4.535 4.170 0.000 0.000 0.334 67 I C 1.058 177.141 176.117 -0.056 0.000 1.371 67 I CA -0.552 60.677 61.300 -0.119 0.000 1.110 67 I CB -0.014 37.823 38.000 -0.272 0.000 1.085 67 I HN -0.094 nan 8.210 nan 0.000 0.398 68 A N 3.110 125.880 122.820 -0.083 0.000 2.565 68 A HA 0.299 4.619 4.320 0.000 0.000 0.237 68 A C -2.229 175.156 177.584 -0.331 0.000 1.053 68 A CA -0.584 51.361 52.037 -0.154 0.000 0.755 68 A CB -0.861 18.071 19.000 -0.114 0.000 0.980 68 A HN 0.166 nan 8.150 nan 0.000 0.506 69 P HA 0.213 nan 4.420 nan 0.000 0.264 69 P C 1.162 178.135 177.300 -0.546 0.000 1.183 69 P CA 1.867 64.192 63.100 -1.292 0.000 0.763 69 P CB 0.569 31.690 31.700 -0.965 0.000 0.807 70 G N 1.522 110.123 108.800 -0.331 0.000 2.279 70 G HA2 -0.158 3.802 3.960 0.000 0.000 0.223 70 G HA3 -0.158 3.802 3.960 0.000 0.000 0.223 70 G C 0.629 175.531 174.900 0.004 0.000 1.015 70 G CA -0.158 44.899 45.100 -0.071 0.000 0.621 70 G HN 0.892 nan 8.290 nan 0.000 0.506 71 G N -0.314 108.483 108.800 -0.006 0.000 2.569 71 G HA2 0.415 4.375 3.960 0.000 0.000 0.249 71 G HA3 0.415 4.375 3.960 0.000 0.000 0.249 71 G C 0.772 175.714 174.900 0.069 0.000 1.216 71 G CA 0.518 45.633 45.100 0.025 0.000 0.845 71 G HN 0.335 nan 8.290 nan 0.000 0.568 72 N N 0.567 119.293 118.700 0.044 0.000 2.364 72 N HA -0.109 4.631 4.740 0.000 0.000 0.183 72 N C 1.711 177.244 175.510 0.039 0.000 1.022 72 N CA 0.813 53.888 53.050 0.043 0.000 0.883 72 N CB 0.041 38.543 38.487 0.025 0.000 0.965 72 N HN 0.463 nan 8.380 nan 0.000 0.438 73 A N -0.361 122.473 122.820 0.022 0.000 2.545 73 A HA 0.100 4.420 4.320 0.000 0.000 0.277 73 A C -0.296 177.251 177.584 -0.061 0.000 1.301 73 A CA -0.515 51.500 52.037 -0.037 0.000 0.935 73 A CB -0.176 18.767 19.000 -0.094 0.000 1.093 73 A HN 0.389 nan 8.150 nan 0.000 0.519 74 Y N 1.579 121.816 120.300 -0.106 0.000 2.335 74 Y HA 0.463 5.013 4.550 0.000 0.000 0.323 74 Y C 0.548 176.409 175.900 -0.064 0.000 1.224 74 Y CA 0.378 58.418 58.100 -0.099 0.000 1.241 74 Y CB 0.810 39.224 38.460 -0.077 0.000 1.235 74 Y HN 0.858 nan 8.280 nan 0.000 0.492 75 T N 1.199 115.110 114.554 -1.072 0.000 0.541 75 T HA -0.171 4.179 4.350 0.000 0.000 0.774 75 T C 0.317 174.823 174.700 -0.322 0.000 0.992 75 T CA 0.164 61.847 62.100 -0.696 0.000 4.077 75 T CB -1.636 66.939 68.868 -0.488 0.000 2.303 75 T HN 0.858 nan 8.240 nan 0.000 0.398 76 S N 1.548 117.109 115.700 -0.231 0.000 2.368 76 S HA -0.118 4.352 4.470 0.000 0.000 0.225 76 S C 2.288 176.834 174.600 -0.089 0.000 1.030 76 S CA 1.867 59.989 58.200 -0.129 0.000 0.999 76 S CB -0.726 62.416 63.200 -0.097 0.000 0.844 76 S HN 1.134 nan 8.310 nan 0.000 0.459 77 T N 1.879 116.380 114.554 -0.089 0.000 2.699 77 T HA -0.154 4.196 4.350 0.000 0.000 0.268 77 T C 1.905 176.583 174.700 -0.037 0.000 1.036 77 T CA 1.340 63.410 62.100 -0.051 0.000 1.147 77 T CB -0.153 68.690 68.868 -0.041 0.000 0.862 77 T HN 0.366 nan 8.240 nan 0.000 0.446 78 R N -0.400 120.064 120.500 -0.059 0.000 2.066 78 R HA 0.099 4.439 4.340 0.000 0.000 0.224 78 R C 2.484 178.777 176.300 -0.011 0.000 1.122 78 R CA 1.393 57.477 56.100 -0.027 0.000 0.974 78 R CB -0.513 29.770 30.300 -0.030 0.000 0.871 78 R HN 0.377 nan 8.270 nan 0.000 0.435 79 M N 1.534 121.106 119.600 -0.046 0.000 2.080 79 M HA -0.113 4.367 4.480 0.000 0.000 0.260 79 M C 2.163 178.485 176.300 0.037 0.000 1.068 79 M CA 1.840 57.128 55.300 -0.019 0.000 1.109 79 M CB -0.483 32.071 32.600 -0.077 0.000 1.342 79 M HN 0.135 nan 8.290 nan 0.000 0.405 80 A N -0.047 122.782 122.820 0.014 0.000 1.892 80 A HA -0.081 4.239 4.320 0.000 0.000 0.218 80 A C 2.436 180.047 177.584 0.046 0.000 1.188 80 A CA 2.690 54.744 52.037 0.028 0.000 0.631 80 A CB -1.647 17.359 19.000 0.010 0.000 0.822 80 A HN 0.726 nan 8.150 nan 0.000 0.447 81 A N -1.416 121.430 122.820 0.044 0.000 1.933 81 A HA -0.188 4.132 4.320 0.000 0.000 0.218 81 A C 2.411 180.049 177.584 0.089 0.000 1.175 81 A CA 1.775 53.849 52.037 0.062 0.000 0.628 81 A CB -1.339 17.697 19.000 0.059 0.000 0.814 81 A HN 0.868 nan 8.150 nan 0.000 0.444 82 C N -0.638 118.721 119.300 0.099 0.000 2.476 82 C HA 0.053 4.513 4.460 0.000 0.000 0.278 82 C C 2.590 177.657 174.990 0.127 0.000 1.274 82 C CA 1.057 60.153 59.018 0.130 0.000 1.713 82 C CB -1.488 26.360 27.740 0.180 0.000 2.039 82 C HN 0.580 nan 8.230 nan 0.000 0.484 83 L N 0.586 121.885 121.223 0.127 0.000 2.083 83 L HA -0.099 4.241 4.340 0.000 0.000 0.209 83 L C 3.046 179.959 176.870 0.071 0.000 1.083 83 L CA 1.632 56.531 54.840 0.099 0.000 0.752 83 L CB -0.857 41.260 42.059 0.096 0.000 0.899 83 L HN 0.384 nan 8.230 nan 0.000 0.433 84 R N 0.403 120.945 120.500 0.069 0.000 2.091 84 R HA -0.194 4.146 4.340 0.000 0.000 0.238 84 R C 1.737 178.079 176.300 0.071 0.000 1.136 84 R CA 2.059 58.194 56.100 0.058 0.000 0.959 84 R CB -0.191 30.141 30.300 0.053 0.000 0.856 84 R HN 0.342 nan 8.270 nan 0.000 0.437 85 D N 0.100 120.558 120.400 0.097 0.000 2.117 85 D HA -0.164 4.476 4.640 0.000 0.000 0.197 85 D C 1.997 178.359 176.300 0.103 0.000 0.987 85 D CA 1.101 55.174 54.000 0.123 0.000 0.829 85 D CB -0.116 40.799 40.800 0.192 0.000 0.961 85 D HN 0.176 nan 8.370 nan 0.000 0.460 86 M N 0.300 119.949 119.600 0.082 0.000 2.082 86 M HA -0.172 4.308 4.480 0.000 0.000 0.258 86 M C 2.202 178.533 176.300 0.052 0.000 1.069 86 M CA 1.341 56.678 55.300 0.062 0.000 1.102 86 M CB -0.909 31.711 32.600 0.034 0.000 1.336 86 M HN 0.144 nan 8.290 nan 0.000 0.404 87 E N 0.529 120.751 120.200 0.038 0.000 2.106 87 E HA -0.127 4.223 4.350 0.000 0.000 0.192 87 E C 2.044 178.638 176.600 -0.010 0.000 0.984 87 E CA 0.798 57.204 56.400 0.010 0.000 0.806 87 E CB 0.036 29.739 29.700 0.005 0.000 0.750 87 E HN 0.461 nan 8.360 nan 0.000 0.458 88 I N 0.714 121.300 120.570 0.026 0.000 2.179 88 I HA -0.293 3.877 4.170 0.000 0.000 0.242 88 I C 2.329 178.501 176.117 0.092 0.000 1.088 88 I CA 1.036 62.368 61.300 0.052 0.000 1.357 88 I CB -0.194 37.882 38.000 0.126 0.000 1.051 88 I HN 0.203 nan 8.210 nan 0.000 0.409 89 I N 0.089 120.716 120.570 0.095 0.000 2.163 89 I HA -0.322 3.848 4.170 0.000 0.000 0.243 89 I C 2.504 178.618 176.117 -0.006 0.000 1.085 89 I CA 1.281 62.630 61.300 0.081 0.000 1.347 89 I CB -0.345 37.706 38.000 0.085 0.000 1.044 89 I HN 0.231 nan 8.210 nan 0.000 0.408 90 L N 1.009 122.226 121.223 -0.010 0.000 2.012 90 L HA -0.235 4.105 4.340 0.000 0.000 0.210 90 L C 2.658 179.415 176.870 -0.188 0.000 1.073 90 L CA 1.823 56.634 54.840 -0.049 0.000 0.748 90 L CB -0.619 41.463 42.059 0.038 0.000 0.891 90 L HN 0.103 nan 8.230 nan 0.000 0.431 91 R N -1.793 118.546 120.500 -0.268 0.000 2.094 91 R HA -0.256 4.084 4.340 0.000 0.000 0.239 91 R C 2.324 178.087 176.300 -0.895 0.000 1.137 91 R CA 2.350 58.107 56.100 -0.571 0.000 0.943 91 R CB -0.662 29.270 30.300 -0.614 0.000 0.850 91 R HN 0.436 nan 8.270 nan 0.000 0.433 92 Y N -0.191 119.792 120.300 -0.528 0.000 2.274 92 Y HA -0.175 4.375 4.550 0.000 0.000 0.290 92 Y C 2.283 178.000 175.900 -0.305 0.000 1.145 92 Y CA 1.188 59.048 58.100 -0.400 0.000 1.203 92 Y CB -0.240 38.113 38.460 -0.179 0.000 0.984 92 Y HN -0.072 nan 8.280 nan 0.000 0.533 93 V N -0.301 119.491 119.914 -0.203 0.000 2.295 93 V HA -0.319 3.801 4.120 0.000 0.000 0.246 93 V C 2.570 178.536 176.094 -0.213 0.000 1.049 93 V CA 2.411 64.533 62.300 -0.296 0.000 1.024 93 V CB -1.221 30.230 31.823 -0.619 0.000 0.648 93 V HN 0.640 nan 8.190 nan 0.000 0.447 94 T N -1.725 112.703 114.554 -0.210 0.000 2.720 94 T HA -0.277 4.073 4.350 0.000 0.000 0.268 94 T C 1.865 176.590 174.700 0.041 0.000 1.037 94 T CA 1.850 63.904 62.100 -0.078 0.000 1.144 94 T CB -0.591 68.231 68.868 -0.077 0.000 0.864 94 T HN 0.399 nan 8.240 nan 0.000 0.444 95 Y N 2.316 122.558 120.300 -0.097 0.000 2.151 95 Y HA 0.102 4.652 4.550 0.000 0.000 0.284 95 Y C 3.154 179.041 175.900 -0.021 0.000 1.166 95 Y CA 0.158 58.220 58.100 -0.063 0.000 1.163 95 Y CB -1.570 36.837 38.460 -0.088 0.000 0.974 95 Y HN 0.415 nan 8.280 nan 0.000 0.511 96 A N -0.337 122.470 122.820 -0.023 0.000 1.898 96 A HA -0.094 4.226 4.320 0.000 0.000 0.216 96 A C 2.535 179.962 177.584 -0.262 0.000 1.181 96 A CA 1.697 53.522 52.037 -0.353 0.000 0.620 96 A CB -1.160 17.266 19.000 -0.957 0.000 0.819 96 A HN 0.223 nan 8.150 nan 0.000 0.442 97 V N -1.021 118.875 119.914 -0.029 0.000 2.252 97 V HA -0.294 3.826 4.120 0.000 0.000 0.249 97 V C 2.308 178.539 176.094 0.229 0.000 1.056 97 V CA 2.379 64.837 62.300 0.263 0.000 1.022 97 V CB -1.001 30.976 31.823 0.257 0.000 0.641 97 V HN 0.653 nan 8.190 nan 0.000 0.445 98 F N 1.331 121.324 119.950 0.071 0.000 2.134 98 F HA -0.142 4.385 4.527 0.000 0.000 0.299 98 F C 2.201 178.032 175.800 0.053 0.000 1.097 98 F CA 1.648 59.689 58.000 0.067 0.000 1.264 98 F CB -0.348 38.697 39.000 0.076 0.000 1.001 98 F HN 0.071 nan 8.300 nan 0.000 0.479 99 A N -0.119 122.855 122.820 0.257 0.000 2.119 99 A HA 0.267 4.587 4.320 0.000 0.000 0.216 99 A C 1.798 179.396 177.584 0.024 0.000 1.152 99 A CA 0.803 52.907 52.037 0.111 0.000 0.708 99 A CB -1.435 17.664 19.000 0.166 0.000 0.805 99 A HN 1.040 nan 8.150 nan 0.000 0.460 100 G N -0.729 108.102 108.800 0.052 0.000 2.246 100 G HA2 -0.163 3.797 3.960 0.000 0.000 0.273 100 G HA3 -0.163 3.797 3.960 0.000 0.000 0.273 100 G C -0.284 174.676 174.900 0.099 0.000 1.055 100 G CA 0.716 45.860 45.100 0.073 0.000 0.851 100 G HN 0.890 nan 8.290 nan 0.000 0.500 101 D N -2.346 118.110 120.400 0.094 0.000 2.787 101 D HA 0.609 5.249 4.640 0.000 0.000 0.215 101 D C 0.800 177.097 176.300 -0.006 0.000 1.246 101 D CA 0.386 54.450 54.000 0.107 0.000 0.798 101 D CB 0.283 41.158 40.800 0.124 0.000 1.649 101 D HN 0.583 nan 8.370 nan 0.000 0.507 102 A N 1.744 124.599 122.820 0.058 0.000 2.168 102 A HA 0.009 4.329 4.320 0.000 0.000 0.215 102 A C 1.959 179.529 177.584 -0.023 0.000 1.152 102 A CA 1.484 53.492 52.037 -0.048 0.000 0.716 102 A CB -0.640 18.456 19.000 0.160 0.000 0.794 102 A HN 0.596 nan 8.150 nan 0.000 0.465 103 S N -0.112 115.618 115.700 0.050 0.000 2.365 103 S HA -0.202 4.268 4.470 0.000 0.000 0.225 103 S C 1.829 176.423 174.600 -0.011 0.000 1.039 103 S CA 1.428 59.657 58.200 0.049 0.000 1.033 103 S CB -1.233 62.026 63.200 0.100 0.000 0.887 103 S HN 0.630 nan 8.310 nan 0.000 0.447 104 V N 1.596 121.511 119.914 0.001 0.000 2.332 104 V HA -0.110 4.010 4.120 0.000 0.000 0.248 104 V C 2.338 178.449 176.094 0.030 0.000 1.055 104 V CA 2.085 64.412 62.300 0.043 0.000 1.038 104 V CB -0.607 31.294 31.823 0.131 0.000 0.651 104 V HN 0.552 nan 8.190 nan 0.000 0.450 105 L N 0.292 121.518 121.223 0.004 0.000 2.017 105 L HA -0.091 4.249 4.340 0.000 0.000 0.208 105 L C 2.526 179.322 176.870 -0.123 0.000 1.073 105 L CA 2.197 56.999 54.840 -0.063 0.000 0.745 105 L CB -0.990 41.020 42.059 -0.082 0.000 0.894 105 L HN 0.325 nan 8.230 nan 0.000 0.432 106 E N 0.258 120.417 120.200 -0.068 0.000 2.023 106 E HA -0.223 4.127 4.350 0.000 0.000 0.196 106 E C 1.956 178.501 176.600 -0.091 0.000 1.003 106 E CA 1.764 58.131 56.400 -0.056 0.000 0.809 106 E CB -0.524 29.171 29.700 -0.009 0.000 0.755 106 E HN 0.590 nan 8.360 nan 0.000 0.449 107 D N 0.038 120.385 120.400 -0.088 0.000 2.117 107 D HA -0.099 4.541 4.640 0.000 0.000 0.198 107 D C 1.784 178.000 176.300 -0.140 0.000 0.982 107 D CA 1.014 54.955 54.000 -0.097 0.000 0.828 107 D CB -0.152 40.595 40.800 -0.089 0.000 0.967 107 D HN 0.125 nan 8.370 nan 0.000 0.464 108 R N -1.065 119.310 120.500 -0.209 0.000 2.362 108 R HA 0.252 4.592 4.340 0.000 0.000 0.227 108 R C 1.246 177.243 176.300 -0.506 0.000 0.905 108 R CA -0.054 55.881 56.100 -0.275 0.000 1.067 108 R CB 0.604 30.805 30.300 -0.166 0.000 1.078 108 R HN 0.189 nan 8.270 nan 0.000 0.516 109 C N -0.947 118.039 119.300 -0.524 0.000 2.845 109 C HA 0.273 4.733 4.460 0.000 0.000 0.393 109 C C 1.920 176.747 174.990 -0.272 0.000 1.712 109 C CA -0.168 58.520 59.018 -0.550 0.000 2.337 109 C CB -0.299 26.945 27.740 -0.827 0.000 2.312 109 C HN 0.326 nan 8.230 nan 0.000 0.623 110 L N 1.722 122.825 121.223 -0.199 0.000 2.162 110 L HA 0.098 4.438 4.340 0.000 0.000 0.205 110 L C 1.138 177.949 176.870 -0.098 0.000 1.086 110 L CA 0.842 55.616 54.840 -0.111 0.000 0.778 110 L CB -0.815 41.207 42.059 -0.061 0.000 0.928 110 L HN 0.536 nan 8.230 nan 0.000 0.446 111 N N 0.795 119.435 118.700 -0.101 0.000 2.440 111 N HA -0.009 4.731 4.740 0.000 0.000 0.265 111 N C 0.952 176.410 175.510 -0.086 0.000 1.239 111 N CA 1.049 54.054 53.050 -0.075 0.000 0.909 111 N CB 0.894 39.341 38.487 -0.066 0.000 1.066 111 N HN 0.367 nan 8.380 nan 0.000 0.474 112 G N 3.006 111.764 108.800 -0.070 0.000 2.217 112 G HA2 -0.285 3.675 3.960 0.000 0.000 0.246 112 G HA3 -0.285 3.675 3.960 0.000 0.000 0.246 112 G C 0.748 175.580 174.900 -0.112 0.000 0.990 112 G CA 0.313 45.366 45.100 -0.078 0.000 0.627 112 G HN 0.555 nan 8.290 nan 0.000 0.522 113 L N 1.248 122.389 121.223 -0.137 0.000 2.017 113 L HA 0.207 4.547 4.340 0.000 0.000 0.208 113 L C 2.773 179.527 176.870 -0.194 0.000 1.073 113 L CA 2.994 57.694 54.840 -0.234 0.000 0.745 113 L CB -0.668 41.264 42.059 -0.211 0.000 0.894 113 L HN 0.468 nan 8.230 nan 0.000 0.432 114 R N -0.567 119.903 120.500 -0.049 0.000 2.096 114 R HA -0.242 4.098 4.340 0.000 0.000 0.240 114 R C 2.006 178.325 176.300 0.032 0.000 1.139 114 R CA 2.032 58.156 56.100 0.041 0.000 0.952 114 R CB -0.146 30.180 30.300 0.042 0.000 0.854 114 R HN 0.375 nan 8.270 nan 0.000 0.436 115 E N -0.327 119.865 120.200 -0.013 0.000 2.077 115 E HA -0.111 4.239 4.350 0.000 0.000 0.193 115 E C 1.978 178.563 176.600 -0.025 0.000 0.989 115 E CA 2.006 58.399 56.400 -0.011 0.000 0.800 115 E CB -0.332 29.354 29.700 -0.022 0.000 0.746 115 E HN 0.394 nan 8.360 nan 0.000 0.452 116 T N 0.374 114.871 114.554 -0.095 0.000 2.652 116 T HA -0.179 4.171 4.350 0.000 0.000 0.267 116 T C 1.430 176.112 174.700 -0.031 0.000 1.039 116 T CA 1.467 63.495 62.100 -0.121 0.000 1.153 116 T CB -0.536 68.179 68.868 -0.256 0.000 0.863 116 T HN 0.129 nan 8.240 nan 0.000 0.428 117 Y N 1.032 121.338 120.300 0.010 0.000 2.165 117 Y HA -0.018 4.532 4.550 0.000 0.000 0.286 117 Y C 2.402 178.311 175.900 0.015 0.000 1.155 117 Y CA -0.230 57.879 58.100 0.015 0.000 1.164 117 Y CB -1.014 37.457 38.460 0.018 0.000 0.978 117 Y HN 0.066 nan 8.280 nan 0.000 0.513 118 L N -0.105 121.215 121.223 0.163 0.000 1.989 118 L HA -0.244 4.096 4.340 0.000 0.000 0.211 118 L C 2.481 179.395 176.870 0.074 0.000 1.071 118 L CA 2.224 57.122 54.840 0.097 0.000 0.749 118 L CB -1.648 40.450 42.059 0.065 0.000 0.890 118 L HN 0.249 nan 8.230 nan 0.000 0.431 119 A N -0.835 122.020 122.820 0.059 0.000 1.948 119 A HA -0.219 4.101 4.320 0.000 0.000 0.220 119 A C 2.321 179.936 177.584 0.053 0.000 1.177 119 A CA 1.846 53.909 52.037 0.043 0.000 0.636 119 A CB -0.611 18.404 19.000 0.024 0.000 0.815 119 A HN 0.494 nan 8.150 nan 0.000 0.449 120 L N -2.106 119.166 121.223 0.081 0.000 2.270 120 L HA 0.166 4.506 4.340 0.000 0.000 0.210 120 L C 1.810 178.726 176.870 0.076 0.000 1.104 120 L CA 0.727 55.619 54.840 0.085 0.000 0.804 120 L CB -0.158 41.979 42.059 0.130 0.000 0.937 120 L HN 0.612 nan 8.230 nan 0.000 0.450 121 G N -0.171 108.676 108.800 0.079 0.000 2.131 121 G HA2 -0.226 3.734 3.960 0.000 0.000 0.223 121 G HA3 -0.226 3.734 3.960 0.000 0.000 0.223 121 G C 0.251 175.178 174.900 0.045 0.000 0.990 121 G CA 0.104 45.237 45.100 0.055 0.000 0.671 121 G HN 0.225 nan 8.290 nan 0.000 0.521 122 T N 3.227 117.817 114.554 0.061 0.000 2.851 122 T HA 0.489 4.839 4.350 0.000 0.000 0.298 122 T C -1.992 172.654 174.700 -0.089 0.000 0.977 122 T CA -0.408 61.674 62.100 -0.031 0.000 1.126 122 T CB 1.737 70.549 68.868 -0.095 0.000 0.916 122 T HN 0.197 nan 8.240 nan 0.000 0.529 123 P HA 0.213 nan 4.420 nan 0.000 0.279 123 P C 1.170 178.385 177.300 -0.142 0.000 1.318 123 P CA -0.275 62.778 63.100 -0.078 0.000 0.819 123 P CB 0.703 32.379 31.700 -0.039 0.000 0.927 124 G N 4.007 112.743 108.800 -0.105 0.000 2.553 124 G HA2 -0.344 3.616 3.960 0.000 0.000 0.218 124 G HA3 -0.344 3.616 3.960 0.000 0.000 0.218 124 G C 1.617 176.485 174.900 -0.053 0.000 1.195 124 G CA 1.331 46.382 45.100 -0.082 0.000 0.779 124 G HN 0.524 nan 8.290 nan 0.000 0.577 125 S N 0.416 116.103 115.700 -0.021 0.000 2.392 125 S HA -0.180 4.290 4.470 0.000 0.000 0.232 125 S C 2.410 176.996 174.600 -0.023 0.000 1.041 125 S CA 2.028 60.222 58.200 -0.009 0.000 1.026 125 S CB -0.568 62.631 63.200 -0.002 0.000 0.845 125 S HN 0.279 nan 8.310 nan 0.000 0.465 126 S N 1.409 117.084 115.700 -0.041 0.000 2.355 126 S HA -0.019 4.451 4.470 0.000 0.000 0.222 126 S C 2.047 176.614 174.600 -0.054 0.000 1.031 126 S CA 1.194 59.371 58.200 -0.038 0.000 0.993 126 S CB -0.664 62.519 63.200 -0.028 0.000 0.859 126 S HN 0.472 nan 8.310 nan 0.000 0.453 127 V N 2.460 122.316 119.914 -0.098 0.000 2.324 127 V HA -0.289 3.831 4.120 0.000 0.000 0.250 127 V C 2.651 178.737 176.094 -0.013 0.000 1.060 127 V CA 1.853 64.104 62.300 -0.082 0.000 1.042 127 V CB -1.427 30.305 31.823 -0.153 0.000 0.650 127 V HN 0.546 nan 8.190 nan 0.000 0.450 128 A N -0.179 122.642 122.820 0.001 0.000 1.908 128 A HA -0.171 4.149 4.320 0.000 0.000 0.218 128 A C 2.414 180.005 177.584 0.011 0.000 1.181 128 A CA 2.202 54.255 52.037 0.027 0.000 0.627 128 A CB -0.758 18.260 19.000 0.030 0.000 0.818 128 A HN 0.358 nan 8.150 nan 0.000 0.445 129 V N -0.064 119.843 119.914 -0.011 0.000 2.287 129 V HA -0.216 3.904 4.120 0.000 0.000 0.248 129 V C 2.836 178.906 176.094 -0.040 0.000 1.053 129 V CA 2.069 64.354 62.300 -0.025 0.000 1.027 129 V CB -1.537 30.268 31.823 -0.030 0.000 0.646 129 V HN 0.620 nan 8.190 nan 0.000 0.447 130 G N -0.382 108.388 108.800 -0.050 0.000 2.440 130 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 130 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 130 G C 1.669 176.558 174.900 -0.018 0.000 1.154 130 G CA 1.251 46.311 45.100 -0.067 0.000 0.767 130 G HN 0.377 nan 8.290 nan 0.000 0.552 131 V N 1.664 121.598 119.914 0.034 0.000 2.261 131 V HA -0.084 4.036 4.120 0.000 0.000 0.246 131 V C 3.216 179.346 176.094 0.060 0.000 1.047 131 V CA 2.065 64.433 62.300 0.113 0.000 1.015 131 V CB -1.260 30.658 31.823 0.157 0.000 0.642 131 V HN 0.441 nan 8.190 nan 0.000 0.446 132 G N -0.039 108.771 108.800 0.016 0.000 2.597 132 G HA2 -0.354 3.606 3.960 0.000 0.000 0.222 132 G HA3 -0.354 3.606 3.960 0.000 0.000 0.222 132 G C 1.642 176.472 174.900 -0.117 0.000 1.135 132 G CA 1.498 46.568 45.100 -0.050 0.000 0.759 132 G HN 0.517 nan 8.290 nan 0.000 0.595 133 K N -0.519 119.823 120.400 -0.096 0.000 2.057 133 K HA 0.125 4.445 4.320 0.000 0.000 0.206 133 K C 2.728 179.239 176.600 -0.149 0.000 1.050 133 K CA 1.104 57.324 56.287 -0.113 0.000 0.935 133 K CB -0.232 32.209 32.500 -0.098 0.000 0.715 133 K HN 0.293 nan 8.250 nan 0.000 0.439 134 M N 1.124 120.644 119.600 -0.134 0.000 2.149 134 M HA -0.197 4.283 4.480 0.000 0.000 0.261 134 M C 2.366 178.389 176.300 -0.460 0.000 1.064 134 M CA 1.468 56.681 55.300 -0.146 0.000 1.102 134 M CB -0.216 32.413 32.600 0.047 0.000 1.369 134 M HN 0.072 nan 8.290 nan 0.000 0.408 135 K N 0.687 120.628 120.400 -0.766 0.000 2.032 135 K HA -0.220 4.100 4.320 0.000 0.000 0.209 135 K C 1.701 177.940 176.600 -0.602 0.000 1.048 135 K CA 1.700 57.234 56.287 -1.256 0.000 0.927 135 K CB -0.133 31.900 32.500 -0.779 0.000 0.712 135 K HN 0.408 nan 8.250 nan 0.000 0.441 136 E N -0.421 119.576 120.200 -0.337 0.000 2.051 136 E HA -0.173 4.177 4.350 0.000 0.000 0.192 136 E C 1.915 178.414 176.600 -0.168 0.000 0.991 136 E CA 1.113 57.392 56.400 -0.202 0.000 0.799 136 E CB -0.079 29.538 29.700 -0.138 0.000 0.748 136 E HN 0.433 nan 8.360 nan 0.000 0.449 137 A N 1.212 123.935 122.820 -0.162 0.000 1.930 137 A HA -0.075 4.245 4.320 0.000 0.000 0.217 137 A C 2.332 179.865 177.584 -0.085 0.000 1.175 137 A CA 1.564 53.540 52.037 -0.102 0.000 0.627 137 A CB -0.561 18.390 19.000 -0.082 0.000 0.815 137 A HN 0.321 nan 8.150 nan 0.000 0.443 138 A N 0.091 122.835 122.820 -0.127 0.000 1.859 138 A HA -0.142 4.178 4.320 0.000 0.000 0.217 138 A C 2.190 179.758 177.584 -0.027 0.000 1.198 138 A CA 1.695 53.706 52.037 -0.043 0.000 0.629 138 A CB -0.808 18.179 19.000 -0.023 0.000 0.830 138 A HN 0.473 nan 8.150 nan 0.000 0.446 139 L N -0.881 120.293 121.223 -0.082 0.000 2.046 139 L HA -0.223 4.117 4.340 0.000 0.000 0.208 139 L C 3.135 179.990 176.870 -0.025 0.000 1.077 139 L CA 1.092 55.909 54.840 -0.038 0.000 0.747 139 L CB -0.627 41.392 42.059 -0.066 0.000 0.896 139 L HN 0.476 nan 8.230 nan 0.000 0.432 140 A N 0.210 123.006 122.820 -0.041 0.000 1.917 140 A HA -0.235 4.085 4.320 0.000 0.000 0.219 140 A C 2.200 179.777 177.584 -0.011 0.000 1.182 140 A CA 1.836 53.857 52.037 -0.027 0.000 0.633 140 A CB -0.702 18.277 19.000 -0.034 0.000 0.819 140 A HN 0.371 nan 8.150 nan 0.000 0.448 141 I N -0.869 119.697 120.570 -0.006 0.000 2.315 141 I HA -0.183 3.987 4.170 0.000 0.000 0.248 141 I C 2.353 178.481 176.117 0.019 0.000 1.117 141 I CA 0.872 62.176 61.300 0.008 0.000 1.404 141 I CB -0.096 37.913 38.000 0.015 0.000 1.071 141 I HN 0.169 nan 8.210 nan 0.000 0.419 142 V N 0.898 120.827 119.914 0.026 0.000 2.261 142 V HA -0.258 3.862 4.120 0.000 0.000 0.246 142 V C 1.805 177.913 176.094 0.023 0.000 1.047 142 V CA 1.819 64.141 62.300 0.036 0.000 1.015 142 V CB -0.704 31.150 31.823 0.051 0.000 0.642 142 V HN 0.463 nan 8.190 nan 0.000 0.446 143 N N 0.198 118.906 118.700 0.013 0.000 2.571 143 N HA -0.057 4.683 4.740 0.000 0.000 0.189 143 N C 0.556 176.070 175.510 0.005 0.000 1.154 143 N CA 0.267 53.321 53.050 0.007 0.000 0.907 143 N CB -0.363 38.124 38.487 0.000 0.000 0.977 143 N HN 0.476 nan 8.380 nan 0.000 0.449 144 D N 1.553 121.957 120.400 0.007 0.000 2.382 144 D HA 0.036 4.676 4.640 0.000 0.000 0.259 144 D C -1.465 174.839 176.300 0.007 0.000 1.224 144 D CA -1.558 52.445 54.000 0.005 0.000 0.894 144 D CB 1.389 42.193 40.800 0.006 0.000 1.127 144 D HN 0.069 nan 8.370 nan 0.000 0.487 145 P HA 0.059 nan 4.420 nan 0.000 0.223 145 P C -0.191 177.112 177.300 0.006 0.000 1.151 145 P CA 0.226 63.329 63.100 0.005 0.000 0.787 145 P CB 0.100 31.802 31.700 0.003 0.000 0.788 146 A N 0.454 123.278 122.820 0.006 0.000 2.546 146 A HA 0.413 4.733 4.320 0.000 0.000 0.243 146 A C 1.478 179.067 177.584 0.009 0.000 1.063 146 A CA 0.601 52.642 52.037 0.006 0.000 0.757 146 A CB -1.264 17.739 19.000 0.005 0.000 0.991 146 A HN 0.375 nan 8.150 nan 0.000 0.503 147 G N 0.859 109.664 108.800 0.008 0.000 2.176 147 G HA2 -0.192 3.768 3.960 0.000 0.000 0.252 147 G HA3 -0.192 3.768 3.960 0.000 0.000 0.252 147 G C -0.083 174.824 174.900 0.012 0.000 1.024 147 G CA 0.626 45.733 45.100 0.010 0.000 0.755 147 G HN 1.245 nan 8.290 nan 0.000 0.507 148 I N -0.538 120.039 120.570 0.011 0.000 2.913 148 I HA 0.401 4.571 4.170 0.000 0.000 0.302 148 I C 0.274 176.397 176.117 0.011 0.000 1.246 148 I CA -0.853 60.455 61.300 0.013 0.000 1.010 148 I CB 1.845 39.854 38.000 0.015 0.000 1.259 148 I HN 0.013 nan 8.210 nan 0.000 0.434 149 T N 6.368 120.929 114.554 0.012 0.000 2.867 149 T HA 0.197 4.547 4.350 0.000 0.000 0.297 149 T C -2.363 172.342 174.700 0.009 0.000 0.989 149 T CA -0.365 61.741 62.100 0.010 0.000 1.159 149 T CB -0.009 68.865 68.868 0.010 0.000 0.928 149 T HN 0.267 nan 8.240 nan 0.000 0.538 150 P HA 0.593 nan 4.420 nan 0.000 0.275 150 P C 0.134 177.437 177.300 0.006 0.000 1.228 150 P CA -0.196 62.907 63.100 0.006 0.000 0.786 150 P CB 0.986 32.689 31.700 0.005 0.000 0.927 151 G N 0.460 109.264 108.800 0.005 0.000 2.342 151 G HA2 0.376 4.336 3.960 0.000 0.000 0.297 151 G HA3 0.376 4.336 3.960 0.000 0.000 0.297 151 G C -2.050 172.852 174.900 0.004 0.000 1.313 151 G CA -0.584 44.518 45.100 0.005 0.000 0.830 151 G HN 0.489 nan 8.290 nan 0.000 0.506 152 D N -0.914 119.488 120.400 0.003 0.000 2.373 152 D HA 0.482 5.122 4.640 0.000 0.000 0.227 152 D C 0.619 176.920 176.300 0.002 0.000 1.091 152 D CA -0.371 53.630 54.000 0.001 0.000 0.840 152 D CB 0.838 41.637 40.800 -0.001 0.000 1.060 152 D HN 0.341 nan 8.370 nan 0.000 0.502 153 C N 2.864 122.166 119.300 0.004 0.000 2.780 153 C HA 0.093 4.553 4.460 0.000 0.000 0.287 153 C C 2.280 177.272 174.990 0.003 0.000 1.288 153 C CA 0.321 59.343 59.018 0.006 0.000 1.713 153 C CB -1.667 26.080 27.740 0.012 0.000 1.955 153 C HN 0.782 nan 8.230 nan 0.000 0.613 154 S N 1.816 117.515 115.700 -0.002 0.000 2.368 154 S HA -0.131 4.339 4.470 0.000 0.000 0.225 154 S C 2.070 176.664 174.600 -0.010 0.000 1.030 154 S CA 1.434 59.630 58.200 -0.005 0.000 0.999 154 S CB -0.435 62.761 63.200 -0.007 0.000 0.844 154 S HN 0.599 nan 8.310 nan 0.000 0.459 155 A N 1.878 124.690 122.820 -0.013 0.000 1.902 155 A HA 0.049 4.369 4.320 0.000 0.000 0.217 155 A C 2.255 179.824 177.584 -0.025 0.000 1.181 155 A CA 1.616 53.641 52.037 -0.021 0.000 0.623 155 A CB -0.984 18.003 19.000 -0.020 0.000 0.818 155 A HN 0.494 nan 8.150 nan 0.000 0.443 156 L N -0.182 121.033 121.223 -0.013 0.000 2.012 156 L HA -0.123 4.217 4.340 0.000 0.000 0.210 156 L C 2.776 179.645 176.870 -0.002 0.000 1.073 156 L CA 2.189 57.027 54.840 -0.004 0.000 0.748 156 L CB -0.911 41.156 42.059 0.014 0.000 0.891 156 L HN 0.376 nan 8.230 nan 0.000 0.431 157 A N -2.063 120.760 122.820 0.004 0.000 1.940 157 A HA -0.236 4.084 4.320 0.000 0.000 0.219 157 A C 2.543 180.124 177.584 -0.006 0.000 1.176 157 A CA 1.977 54.021 52.037 0.011 0.000 0.631 157 A CB -0.996 18.008 19.000 0.006 0.000 0.814 157 A HN 0.505 nan 8.150 nan 0.000 0.446 158 S N -0.911 114.774 115.700 -0.025 0.000 2.368 158 S HA -0.190 4.280 4.470 0.000 0.000 0.224 158 S C 2.038 176.584 174.600 -0.090 0.000 1.029 158 S CA 1.541 59.716 58.200 -0.043 0.000 0.988 158 S CB -0.327 62.849 63.200 -0.040 0.000 0.838 158 S HN 0.687 nan 8.310 nan 0.000 0.462 159 E N 0.338 120.462 120.200 -0.126 0.000 2.038 159 E HA -0.171 4.179 4.350 0.000 0.000 0.195 159 E C 2.006 178.354 176.600 -0.420 0.000 1.000 159 E CA 1.666 57.898 56.400 -0.280 0.000 0.803 159 E CB -0.297 29.275 29.700 -0.213 0.000 0.750 159 E HN 0.615 nan 8.360 nan 0.000 0.448 160 I N 0.971 121.451 120.570 -0.149 0.000 2.208 160 I HA -0.304 3.866 4.170 0.000 0.000 0.245 160 I C 2.595 178.804 176.117 0.154 0.000 1.097 160 I CA 1.176 62.502 61.300 0.042 0.000 1.363 160 I CB -0.348 37.764 38.000 0.187 0.000 1.051 160 I HN 0.203 nan 8.210 nan 0.000 0.413 161 A N 0.314 123.193 122.820 0.098 0.000 1.902 161 A HA -0.236 4.084 4.320 0.000 0.000 0.217 161 A C 2.645 180.292 177.584 0.105 0.000 1.181 161 A CA 2.241 54.362 52.037 0.141 0.000 0.623 161 A CB -1.215 17.809 19.000 0.041 0.000 0.818 161 A HN 0.488 nan 8.150 nan 0.000 0.443 162 S N -0.699 114.970 115.700 -0.051 0.000 2.368 162 S HA -0.246 4.224 4.470 0.000 0.000 0.226 162 S C 1.915 176.516 174.600 0.001 0.000 1.044 162 S CA 1.982 60.127 58.200 -0.091 0.000 1.062 162 S CB -0.778 nan 63.200 nan 0.000 0.931 162 S HN 0.547 nan 8.310 nan 0.000 0.440 163 Y N 0.295 120.628 120.300 0.055 0.000 2.114 163 Y HA -0.036 4.514 4.550 0.000 0.000 0.284 163 Y C 2.233 178.118 175.900 -0.025 0.000 1.143 163 Y CA 0.540 58.628 58.100 -0.019 0.000 1.135 163 Y CB -1.357 37.043 38.460 -0.099 0.000 0.980 163 Y HN 0.340 nan 8.280 nan 0.000 0.499 164 F N 0.601 120.649 119.950 0.164 0.000 2.120 164 F HA -0.257 4.270 4.527 0.000 0.000 0.300 164 F C 2.150 177.993 175.800 0.072 0.000 1.095 164 F CA 1.831 59.889 58.000 0.098 0.000 1.249 164 F CB -0.529 38.506 39.000 0.059 0.000 0.995 164 F HN 0.074 nan 8.300 nan 0.000 0.480 165 D N -0.446 120.098 120.400 0.240 0.000 2.144 165 D HA -0.116 4.524 4.640 0.000 0.000 0.200 165 D C 2.377 178.747 176.300 0.116 0.000 0.978 165 D CA 0.929 55.014 54.000 0.143 0.000 0.833 165 D CB -0.303 40.552 40.800 0.092 0.000 0.961 165 D HN 0.230 nan 8.370 nan 0.000 0.470 166 R N 0.544 121.116 120.500 0.120 0.000 2.081 166 R HA -0.047 4.293 4.340 0.000 0.000 0.235 166 R C 2.296 178.647 176.300 0.085 0.000 1.131 166 R CA 1.302 57.461 56.100 0.098 0.000 0.960 166 R CB -0.197 30.173 30.300 0.117 0.000 0.856 166 R HN 0.081 nan 8.270 nan 0.000 0.436 167 A N 0.865 123.741 122.820 0.093 0.000 1.877 167 A HA -0.224 4.096 4.320 0.000 0.000 0.216 167 A C 2.697 180.339 177.584 0.097 0.000 1.186 167 A CA 1.858 53.943 52.037 0.081 0.000 0.620 167 A CB -1.387 17.659 19.000 0.077 0.000 0.822 167 A HN 0.715 nan 8.150 nan 0.000 0.443 168 C N -0.502 118.866 119.300 0.114 0.000 2.429 168 C HA 0.236 4.696 4.460 0.000 0.000 0.277 168 C C 3.047 178.082 174.990 0.076 0.000 1.262 168 C CA 2.301 61.376 59.018 0.096 0.000 1.733 168 C CB -1.329 26.466 27.740 0.092 0.000 2.010 168 C HN 0.682 nan 8.230 nan 0.000 0.483 169 A N 0.333 123.195 122.820 0.071 0.000 1.933 169 A HA 0.258 4.578 4.320 0.000 0.000 0.218 169 A C 2.563 180.180 177.584 0.056 0.000 1.175 169 A CA 2.240 54.311 52.037 0.056 0.000 0.628 169 A CB -0.929 18.102 19.000 0.052 0.000 0.814 169 A HN 1.355 nan 8.150 nan 0.000 0.444 170 A N -0.432 122.424 122.820 0.059 0.000 2.172 170 A HA 0.158 4.478 4.320 0.000 0.000 0.216 170 A C 1.894 179.521 177.584 0.071 0.000 1.154 170 A CA 1.811 53.878 52.037 0.051 0.000 0.701 170 A CB -0.608 18.414 19.000 0.036 0.000 0.789 170 A HN 1.178 nan 8.150 nan 0.000 0.465 171 V N -5.055 114.918 119.914 0.100 0.000 3.572 171 V HA 0.224 4.344 4.120 0.000 0.000 0.260 171 V C 1.069 177.226 176.094 0.105 0.000 1.324 171 V CA 0.353 62.744 62.300 0.152 0.000 1.068 171 V CB -0.561 31.401 31.823 0.231 0.000 0.837 171 V HN 0.170 nan 8.190 nan 0.000 0.450 172 S N 0.000 115.743 115.700 0.071 0.000 2.498 172 S HA 0.000 4.470 4.470 0.000 0.000 0.327 172 S CA 0.000 58.229 58.200 0.049 0.000 1.107 172 S CB 0.000 63.225 63.200 0.041 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517