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_T 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 0.000 175.967 176.300 -0.555 0.000 1.140 1 M CA 0.000 55.039 55.300 -0.436 0.000 0.988 1 M CB 0.000 32.496 32.600 -0.174 0.000 1.302 2 F N 1.160 121.123 119.950 0.022 0.000 2.480 2 F HA 0.688 5.215 4.527 0.000 0.000 0.329 2 F C 0.042 175.863 175.800 0.035 0.000 1.091 2 F CA -0.299 57.719 58.000 0.031 0.000 0.972 2 F CB 1.289 40.306 39.000 0.028 0.000 1.150 2 F HN 0.756 nan 8.300 nan 0.000 0.467 3 D N 0.662 121.222 120.400 0.268 0.000 2.440 3 D HA 0.520 5.160 4.640 0.000 0.000 0.258 3 D C 0.932 177.306 176.300 0.124 0.000 1.092 3 D CA -0.563 53.539 54.000 0.170 0.000 1.016 3 D CB 0.647 41.548 40.800 0.168 0.000 1.141 3 D HN 0.515 nan 8.370 nan 0.000 0.552 4 A N -0.363 122.441 122.820 -0.027 0.000 1.917 4 A HA -0.141 4.179 4.320 0.000 0.000 0.219 4 A C 2.006 179.497 177.584 -0.155 0.000 1.182 4 A CA 1.252 53.194 52.037 -0.158 0.000 0.633 4 A CB -1.210 17.582 19.000 -0.347 0.000 0.819 4 A HN 0.576 nan 8.150 nan 0.000 0.448 5 F N 0.624 120.581 119.950 0.012 0.000 2.031 5 F HA -0.200 4.327 4.527 -0.000 0.000 0.295 5 F C 3.085 178.889 175.800 0.007 0.000 1.133 5 F CA 1.940 59.942 58.000 0.004 0.000 1.188 5 F CB -0.965 38.039 39.000 0.007 0.000 0.974 5 F HN 0.350 nan 8.300 nan 0.000 0.473 6 T N -1.483 113.239 114.554 0.281 0.000 2.929 6 T HA -0.201 4.149 4.350 0.000 0.000 0.271 6 T C 1.746 176.460 174.700 0.024 0.000 1.085 6 T CA 1.349 63.568 62.100 0.198 0.000 1.125 6 T CB -0.309 68.733 68.868 0.291 0.000 0.874 6 T HN 0.030 nan 8.240 nan 0.000 0.494 7 K N 1.548 121.919 120.400 -0.049 0.000 2.002 7 K HA 0.014 4.334 4.320 0.000 0.000 0.209 7 K C 2.123 178.550 176.600 -0.289 0.000 1.048 7 K CA 1.643 57.704 56.287 -0.377 0.000 0.930 7 K CB -1.090 31.305 32.500 -0.176 0.000 0.714 7 K HN 0.310 nan 8.250 nan 0.000 0.438 8 V N 0.351 120.191 119.914 -0.123 0.000 2.255 8 V HA -0.251 3.869 4.120 0.000 0.000 0.247 8 V C 2.406 178.457 176.094 -0.071 0.000 1.051 8 V CA 1.913 64.164 62.300 -0.082 0.000 1.018 8 V CB -0.568 31.239 31.823 -0.028 0.000 0.641 8 V HN 0.172 nan 8.190 nan 0.000 0.445 9 V N 0.806 120.703 119.914 -0.027 0.000 2.282 9 V HA -0.297 3.823 4.120 0.000 0.000 0.249 9 V C 2.807 178.871 176.094 -0.050 0.000 1.057 9 V CA 2.593 64.886 62.300 -0.011 0.000 1.032 9 V CB -0.941 30.902 31.823 0.034 0.000 0.645 9 V HN 0.760 nan 8.190 nan 0.000 0.447 10 S N -0.802 114.827 115.700 -0.120 0.000 2.399 10 S HA -0.296 4.174 4.470 0.000 0.000 0.231 10 S C 1.935 176.456 174.600 -0.131 0.000 1.022 10 S CA 1.929 60.050 58.200 -0.132 0.000 0.983 10 S CB -0.369 62.670 63.200 -0.268 0.000 0.803 10 S HN 0.706 nan 8.310 nan 0.000 0.480 11 Q N 0.489 120.191 119.800 -0.163 0.000 2.119 11 Q HA 0.130 4.470 4.340 0.000 0.000 0.201 11 Q C 2.605 178.568 176.000 -0.061 0.000 0.972 11 Q CA 1.373 57.110 55.803 -0.111 0.000 0.847 11 Q CB -0.450 28.219 28.738 -0.115 0.000 0.903 11 Q HN 0.785 nan 8.270 nan 0.000 0.433 12 A N 0.871 123.661 122.820 -0.051 0.000 1.930 12 A HA -0.230 4.090 4.320 0.000 0.000 0.217 12 A C 1.649 179.222 177.584 -0.018 0.000 1.175 12 A CA 1.774 53.795 52.037 -0.028 0.000 0.627 12 A CB -0.535 18.454 19.000 -0.019 0.000 0.815 12 A HN 0.404 nan 8.150 nan 0.000 0.443 13 D N -0.364 120.025 120.400 -0.017 0.000 2.097 13 D HA -0.166 4.474 4.640 0.000 0.000 0.195 13 D C 2.104 178.401 176.300 -0.004 0.000 0.989 13 D CA 2.345 56.342 54.000 -0.005 0.000 0.827 13 D CB -0.193 40.610 40.800 0.005 0.000 0.966 13 D HN 0.457 nan 8.370 nan 0.000 0.456 14 T N -2.382 112.166 114.554 -0.010 0.000 3.025 14 T HA -0.078 4.272 4.350 0.000 0.000 0.270 14 T C 1.768 176.464 174.700 -0.006 0.000 1.126 14 T CA 0.631 62.728 62.100 -0.005 0.000 1.105 14 T CB -0.262 68.602 68.868 -0.006 0.000 0.884 14 T HN 0.121 nan 8.240 nan 0.000 0.522 15 R N 0.043 120.537 120.500 -0.010 0.000 2.362 15 R HA 0.330 4.670 4.340 0.000 0.000 0.227 15 R C 1.860 178.158 176.300 -0.005 0.000 0.905 15 R CA 0.343 56.438 56.100 -0.008 0.000 1.067 15 R CB 0.136 30.429 30.300 -0.011 0.000 1.078 15 R HN 0.530 nan 8.270 nan 0.000 0.516 16 G N 1.819 110.617 108.800 -0.004 0.000 2.166 16 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 16 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 16 G C -0.136 174.763 174.900 -0.002 0.000 0.986 16 G CA 0.490 45.589 45.100 -0.001 0.000 0.683 16 G HN 0.381 nan 8.290 nan 0.000 0.527 17 E N -0.225 119.972 120.200 -0.004 0.000 2.222 17 E HA 0.661 5.011 4.350 0.000 0.000 0.272 17 E C 1.196 177.794 176.600 -0.003 0.000 0.982 17 E CA -0.832 55.566 56.400 -0.004 0.000 0.842 17 E CB 0.666 30.362 29.700 -0.006 0.000 1.144 17 E HN 0.364 nan 8.360 nan 0.000 0.397 18 M N 1.771 121.370 119.600 -0.001 0.000 2.197 18 M HA 0.274 4.754 4.480 0.000 0.000 0.305 18 M C -0.015 176.285 176.300 0.001 0.000 1.162 18 M CA -0.470 54.830 55.300 0.000 0.000 1.099 18 M CB 0.259 32.859 32.600 0.001 0.000 1.430 18 M HN 0.265 nan 8.290 nan 0.000 0.481 19 L N 1.501 122.727 121.223 0.004 0.000 2.426 19 L HA 0.145 4.485 4.340 0.000 0.000 0.271 19 L C 0.849 177.721 176.870 0.004 0.000 1.169 19 L CA -0.374 54.469 54.840 0.005 0.000 0.836 19 L CB 0.651 42.718 42.059 0.014 0.000 1.112 19 L HN 0.868 nan 8.230 nan 0.000 0.465 20 S N -0.149 115.552 115.700 0.001 0.000 2.562 20 S HA 0.012 4.482 4.470 0.000 0.000 0.281 20 S C 1.336 175.938 174.600 0.003 0.000 1.333 20 S CA -0.145 58.056 58.200 0.001 0.000 1.052 20 S CB 1.230 64.428 63.200 -0.002 0.000 0.884 20 S HN 0.815 nan 8.310 nan 0.000 0.506 21 T N 0.879 115.435 114.554 0.004 0.000 2.849 21 T HA -0.154 4.196 4.350 0.000 0.000 0.270 21 T C 1.953 176.656 174.700 0.005 0.000 1.066 21 T CA 1.219 63.322 62.100 0.006 0.000 1.130 21 T CB -1.026 67.845 68.868 0.005 0.000 0.864 21 T HN 0.961 nan 8.240 nan 0.000 0.481 22 A N 1.964 124.785 122.820 0.002 0.000 1.873 22 A HA -0.234 4.086 4.320 0.000 0.000 0.218 22 A C 2.488 180.072 177.584 -0.001 0.000 1.193 22 A CA 2.077 54.114 52.037 -0.001 0.000 0.629 22 A CB -1.067 17.931 19.000 -0.003 0.000 0.826 22 A HN 0.681 nan 8.150 nan 0.000 0.447 23 Q N -0.716 119.084 119.800 -0.000 0.000 2.135 23 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 23 Q C 2.089 178.096 176.000 0.011 0.000 0.981 23 Q CA 1.530 57.333 55.803 -0.000 0.000 0.856 23 Q CB -0.326 28.411 28.738 -0.001 0.000 0.902 23 Q HN 0.764 nan 8.270 nan 0.000 0.425 24 I N 0.856 121.437 120.570 0.018 0.000 2.202 24 I HA -0.255 3.915 4.170 0.000 0.000 0.242 24 I C 1.527 177.661 176.117 0.029 0.000 1.091 24 I CA 0.974 62.294 61.300 0.034 0.000 1.368 24 I CB -0.320 37.698 38.000 0.031 0.000 1.058 24 I HN 0.160 nan 8.210 nan 0.000 0.410 25 D N 1.329 121.739 120.400 0.016 0.000 2.123 25 D HA -0.173 4.467 4.640 0.000 0.000 0.196 25 D C 2.239 178.541 176.300 0.004 0.000 0.992 25 D CA 1.575 55.582 54.000 0.011 0.000 0.833 25 D CB -0.218 40.586 40.800 0.006 0.000 0.954 25 D HN 0.339 nan 8.370 nan 0.000 0.455 26 A N 0.513 123.331 122.820 -0.003 0.000 1.908 26 A HA -0.154 4.166 4.320 0.000 0.000 0.218 26 A C 2.385 179.952 177.584 -0.029 0.000 1.181 26 A CA 1.058 53.085 52.037 -0.017 0.000 0.627 26 A CB -0.755 18.230 19.000 -0.024 0.000 0.818 26 A HN 0.230 nan 8.150 nan 0.000 0.445 27 L N -0.991 120.223 121.223 -0.016 0.000 2.072 27 L HA -0.114 4.226 4.340 0.000 0.000 0.205 27 L C 2.825 179.704 176.870 0.016 0.000 1.079 27 L CA 1.271 56.095 54.840 -0.027 0.000 0.752 27 L CB -0.436 41.654 42.059 0.052 0.000 0.906 27 L HN 0.300 nan 8.230 nan 0.000 0.436 28 S N -0.811 114.914 115.700 0.042 0.000 2.402 28 S HA -0.232 4.238 4.470 0.000 0.000 0.233 28 S C 1.976 176.587 174.600 0.018 0.000 1.030 28 S CA 1.180 59.406 58.200 0.044 0.000 1.003 28 S CB -0.164 63.057 63.200 0.034 0.000 0.813 28 S HN 0.379 nan 8.310 nan 0.000 0.477 29 Q N 0.430 120.229 119.800 -0.001 0.000 2.049 29 Q HA 0.014 4.354 4.340 0.000 0.000 0.198 29 Q C 2.155 178.142 176.000 -0.022 0.000 0.971 29 Q CA 0.969 56.766 55.803 -0.010 0.000 0.833 29 Q CB -0.399 28.330 28.738 -0.015 0.000 0.896 29 Q HN 0.500 nan 8.270 nan 0.000 0.434 30 M N 0.108 119.680 119.600 -0.047 0.000 2.202 30 M HA -0.159 4.321 4.480 0.000 0.000 0.262 30 M C 1.864 178.130 176.300 -0.057 0.000 1.063 30 M CA 1.083 56.338 55.300 -0.076 0.000 1.097 30 M CB -0.020 32.489 32.600 -0.151 0.000 1.382 30 M HN 0.024 nan 8.290 nan 0.000 0.413 31 V N 0.519 120.423 119.914 -0.018 0.000 2.379 31 V HA -0.185 3.935 4.120 0.000 0.000 0.245 31 V C 2.585 178.689 176.094 0.017 0.000 1.044 31 V CA 1.720 64.038 62.300 0.029 0.000 1.036 31 V CB -1.089 30.789 31.823 0.091 0.000 0.664 31 V HN 0.617 nan 8.190 nan 0.000 0.453 32 A N -0.895 121.932 122.820 0.012 0.000 2.125 32 A HA -0.161 4.159 4.320 0.000 0.000 0.219 32 A C 1.880 179.467 177.584 0.004 0.000 1.156 32 A CA 1.379 53.422 52.037 0.010 0.000 0.671 32 A CB -0.285 18.720 19.000 0.008 0.000 0.794 32 A HN 0.632 nan 8.150 nan 0.000 0.459 33 E N -0.293 119.905 120.200 -0.003 0.000 2.558 33 E HA 0.027 4.377 4.350 0.000 0.000 0.205 33 E C 1.402 177.999 176.600 -0.005 0.000 1.006 33 E CA 0.486 56.883 56.400 -0.004 0.000 0.961 33 E CB 0.255 29.949 29.700 -0.010 0.000 1.044 33 E HN 0.735 nan 8.360 nan 0.000 0.465 34 S N 0.041 115.738 115.700 -0.005 0.000 2.436 34 S HA -0.091 4.379 4.470 0.000 0.000 0.228 34 S C 1.529 176.130 174.600 0.002 0.000 1.014 34 S CA 0.685 58.878 58.200 -0.013 0.000 0.950 34 S CB -0.249 62.943 63.200 -0.014 0.000 0.784 34 S HN 0.243 nan 8.310 nan 0.000 0.504 35 N N 1.808 120.515 118.700 0.012 0.000 2.104 35 N HA -0.086 4.654 4.740 0.000 0.000 0.190 35 N C 1.812 177.338 175.510 0.026 0.000 1.024 35 N CA 1.427 54.490 53.050 0.021 0.000 0.853 35 N CB -0.151 38.348 38.487 0.020 0.000 1.008 35 N HN 0.502 nan 8.380 nan 0.000 0.424 36 K N 0.924 121.337 120.400 0.021 0.000 2.026 36 K HA -0.161 4.159 4.320 0.000 0.000 0.208 36 K C 2.127 178.749 176.600 0.037 0.000 1.048 36 K CA 0.841 57.144 56.287 0.026 0.000 0.929 36 K CB -0.174 32.337 32.500 0.019 0.000 0.713 36 K HN 0.165 nan 8.250 nan 0.000 0.439 37 R N 1.499 122.016 120.500 0.029 0.000 2.096 37 R HA -0.160 4.180 4.340 0.000 0.000 0.240 37 R C 2.276 178.618 176.300 0.070 0.000 1.139 37 R CA 1.451 57.576 56.100 0.042 0.000 0.952 37 R CB -0.374 29.930 30.300 0.007 0.000 0.854 37 R HN 0.129 nan 8.270 nan 0.000 0.436 38 L N 0.584 121.844 121.223 0.060 0.000 2.046 38 L HA -0.211 4.129 4.340 0.000 0.000 0.208 38 L C 2.213 179.143 176.870 0.102 0.000 1.077 38 L CA 1.299 56.201 54.840 0.102 0.000 0.747 38 L CB -0.561 41.552 42.059 0.090 0.000 0.896 38 L HN 0.281 nan 8.230 nan 0.000 0.432 39 D N -0.154 120.290 120.400 0.073 0.000 2.123 39 D HA -0.171 4.469 4.640 0.000 0.000 0.196 39 D C 2.263 178.607 176.300 0.073 0.000 0.992 39 D CA 1.860 55.898 54.000 0.064 0.000 0.833 39 D CB -0.064 40.764 40.800 0.048 0.000 0.954 39 D HN 0.339 nan 8.370 nan 0.000 0.455 40 V N -0.623 119.340 119.914 0.082 0.000 2.358 40 V HA -0.176 3.944 4.120 0.000 0.000 0.246 40 V C 2.367 178.526 176.094 0.108 0.000 1.047 40 V CA 1.264 63.619 62.300 0.092 0.000 1.035 40 V CB -0.794 31.089 31.823 0.100 0.000 0.658 40 V HN -0.004 nan 8.190 nan 0.000 0.452 41 V N 1.883 121.875 119.914 0.130 0.000 2.295 41 V HA -0.261 3.859 4.120 0.000 0.000 0.246 41 V C 2.718 178.872 176.094 0.100 0.000 1.049 41 V CA 2.839 65.225 62.300 0.143 0.000 1.024 41 V CB -1.272 30.686 31.823 0.225 0.000 0.648 41 V HN 0.774 nan 8.190 nan 0.000 0.447 42 N N 0.284 119.040 118.700 0.094 0.000 2.120 42 N HA -0.188 4.552 4.740 0.000 0.000 0.188 42 N C 1.966 177.507 175.510 0.052 0.000 1.024 42 N CA 1.729 54.818 53.050 0.065 0.000 0.852 42 N CB -0.213 38.311 38.487 0.062 0.000 1.003 42 N HN 0.373 nan 8.380 nan 0.000 0.424 43 R N -0.277 120.257 120.500 0.057 0.000 2.075 43 R HA 0.027 4.367 4.340 0.000 0.000 0.232 43 R C 2.252 178.582 176.300 0.050 0.000 1.126 43 R CA 1.348 57.477 56.100 0.048 0.000 0.963 43 R CB -0.317 30.012 30.300 0.047 0.000 0.858 43 R HN 0.344 nan 8.270 nan 0.000 0.435 44 I N -0.008 120.602 120.570 0.067 0.000 2.202 44 I HA -0.248 3.922 4.170 0.000 0.000 0.242 44 I C 2.132 178.278 176.117 0.048 0.000 1.091 44 I CA 1.374 62.718 61.300 0.074 0.000 1.368 44 I CB -0.427 37.642 38.000 0.115 0.000 1.058 44 I HN 0.161 nan 8.210 nan 0.000 0.410 45 T N 0.061 114.637 114.554 0.036 0.000 2.684 45 T HA -0.180 4.170 4.350 0.000 0.000 0.267 45 T C 1.967 176.673 174.700 0.010 0.000 1.036 45 T CA 1.854 63.960 62.100 0.010 0.000 1.148 45 T CB -0.264 68.606 68.868 0.003 0.000 0.863 45 T HN 0.246 nan 8.240 nan 0.000 0.436 46 S N 1.400 117.111 115.700 0.018 0.000 2.537 46 S HA -0.010 4.460 4.470 0.000 0.000 0.240 46 S C 1.254 175.862 174.600 0.014 0.000 0.981 46 S CA 0.693 58.902 58.200 0.015 0.000 0.948 46 S CB -0.269 62.943 63.200 0.019 0.000 0.759 46 S HN 0.548 nan 8.310 nan 0.000 0.531 47 N N -0.034 118.677 118.700 0.018 0.000 2.197 47 N HA 0.388 5.128 4.740 0.000 0.000 0.228 47 N C 1.237 176.757 175.510 0.016 0.000 1.212 47 N CA 0.348 53.408 53.050 0.016 0.000 0.883 47 N CB 0.346 38.843 38.487 0.018 0.000 1.107 47 N HN 0.223 nan 8.380 nan 0.000 0.519 48 A N 0.692 123.519 122.820 0.013 0.000 1.903 48 A HA -0.264 4.056 4.320 0.000 0.000 0.219 48 A C 2.224 179.814 177.584 0.010 0.000 1.191 48 A CA 2.441 54.485 52.037 0.011 0.000 0.638 48 A CB -0.788 18.208 19.000 -0.007 0.000 0.823 48 A HN 0.416 nan 8.150 nan 0.000 0.451 49 S N -0.853 114.851 115.700 0.006 0.000 2.436 49 S HA -0.116 4.354 4.470 0.000 0.000 0.228 49 S C 1.914 176.519 174.600 0.008 0.000 1.014 49 S CA 1.583 59.788 58.200 0.007 0.000 0.950 49 S CB -1.140 62.064 63.200 0.006 0.000 0.784 49 S HN 0.821 nan 8.310 nan 0.000 0.504 50 T N 1.074 115.632 114.554 0.007 0.000 2.857 50 T HA 0.149 4.499 4.350 0.000 0.000 0.266 50 T C 1.805 176.505 174.700 0.000 0.000 1.048 50 T CA 0.748 62.850 62.100 0.004 0.000 1.139 50 T CB -0.830 68.040 68.868 0.003 0.000 0.874 50 T HN 0.358 nan 8.240 nan 0.000 0.455 51 I N 1.100 121.673 120.570 0.005 0.000 2.151 51 I HA -0.181 3.989 4.170 0.000 0.000 0.243 51 I C 2.717 178.833 176.117 -0.001 0.000 1.080 51 I CA 1.195 62.497 61.300 0.004 0.000 1.339 51 I CB -0.421 37.593 38.000 0.025 0.000 1.039 51 I HN 0.144 nan 8.210 nan 0.000 0.409 52 V N 0.628 120.547 119.914 0.008 0.000 2.270 52 V HA -0.264 3.856 4.120 0.000 0.000 0.245 52 V C 2.623 178.708 176.094 -0.014 0.000 1.043 52 V CA 2.176 64.478 62.300 0.003 0.000 1.014 52 V CB -0.790 31.041 31.823 0.014 0.000 0.645 52 V HN 0.614 nan 8.190 nan 0.000 0.447 53 S N 1.006 116.706 115.700 -0.001 0.000 2.348 53 S HA -0.260 4.210 4.470 0.000 0.000 0.221 53 S C 1.837 176.428 174.600 -0.015 0.000 1.033 53 S CA 1.798 60.001 58.200 0.005 0.000 1.010 53 S CB -0.809 62.403 63.200 0.019 0.000 0.891 53 S HN 0.590 nan 8.310 nan 0.000 0.442 54 N N 3.050 121.739 118.700 -0.019 0.000 2.069 54 N HA -0.024 4.716 4.740 0.000 0.000 0.191 54 N C 2.081 177.553 175.510 -0.063 0.000 1.031 54 N CA 1.705 54.737 53.050 -0.030 0.000 0.852 54 N CB -1.213 37.259 38.487 -0.026 0.000 1.018 54 N HN 0.633 nan 8.380 nan 0.000 0.423 55 A N 1.113 123.890 122.820 -0.073 0.000 1.883 55 A HA -0.040 4.280 4.320 0.000 0.000 0.217 55 A C 2.417 179.884 177.584 -0.194 0.000 1.186 55 A CA 2.259 54.231 52.037 -0.108 0.000 0.624 55 A CB -1.024 17.925 19.000 -0.084 0.000 0.822 55 A HN 0.347 nan 8.150 nan 0.000 0.444 56 A N -0.249 122.439 122.820 -0.219 0.000 1.865 56 A HA -0.232 4.088 4.320 0.000 0.000 0.217 56 A C 2.268 179.502 177.584 -0.583 0.000 1.191 56 A CA 2.079 53.837 52.037 -0.465 0.000 0.623 56 A CB -0.622 18.239 19.000 -0.232 0.000 0.826 56 A HN 0.583 nan 8.150 nan 0.000 0.444 57 R N -0.472 119.925 120.500 -0.171 0.000 2.103 57 R HA -0.163 4.177 4.340 0.000 0.000 0.242 57 R C 2.510 178.786 176.300 -0.040 0.000 1.142 57 R CA 2.053 58.158 56.100 0.009 0.000 0.960 57 R CB -0.376 29.951 30.300 0.045 0.000 0.858 57 R HN 0.540 nan 8.270 nan 0.000 0.439 58 S N 0.193 115.833 115.700 -0.099 0.000 2.355 58 S HA -0.131 4.339 4.470 0.000 0.000 0.222 58 S C 1.945 176.487 174.600 -0.097 0.000 1.031 58 S CA 1.120 59.277 58.200 -0.071 0.000 0.993 58 S CB -0.373 62.785 63.200 -0.070 0.000 0.859 58 S HN 0.376 nan 8.310 nan 0.000 0.453 59 L N 1.178 122.273 121.223 -0.213 0.000 1.997 59 L HA -0.068 4.272 4.340 0.000 0.000 0.216 59 L C 1.967 178.784 176.870 -0.088 0.000 1.074 59 L CA 2.206 56.912 54.840 -0.222 0.000 0.763 59 L CB -1.348 40.479 42.059 -0.387 0.000 0.890 59 L HN 0.353 nan 8.230 nan 0.000 0.434 60 F N 0.312 120.262 119.950 0.000 0.000 2.126 60 F HA -0.147 4.380 4.527 0.000 0.000 0.299 60 F C 2.620 178.421 175.800 0.002 0.000 1.096 60 F CA 1.011 59.013 58.000 0.003 0.000 1.255 60 F CB -1.820 37.185 39.000 0.008 0.000 0.997 60 F HN 0.248 nan 8.300 nan 0.000 0.479 61 A N -0.091 122.829 122.820 0.167 0.000 1.902 61 A HA -0.202 4.118 4.320 0.000 0.000 0.217 61 A C 2.165 179.786 177.584 0.062 0.000 1.181 61 A CA 1.757 53.850 52.037 0.093 0.000 0.623 61 A CB -0.803 18.232 19.000 0.057 0.000 0.818 61 A HN 0.446 nan 8.150 nan 0.000 0.443 62 E N -0.860 119.366 120.200 0.044 0.000 2.204 62 E HA -0.110 4.240 4.350 0.000 0.000 0.194 62 E C 0.400 177.023 176.600 0.039 0.000 0.989 62 E CA 0.805 57.220 56.400 0.026 0.000 0.824 62 E CB 0.019 29.721 29.700 0.004 0.000 0.756 62 E HN 0.672 nan 8.360 nan 0.000 0.477 63 Q N -0.290 119.552 119.800 0.070 0.000 3.230 63 Q HA 0.110 4.450 4.340 0.000 0.000 0.303 63 Q C -2.137 173.919 176.000 0.092 0.000 0.884 63 Q CA -1.197 54.649 55.803 0.071 0.000 0.859 63 Q CB 1.403 30.183 28.738 0.071 0.000 1.432 63 Q HN 0.073 nan 8.270 nan 0.000 0.403 64 P HA -0.239 nan 4.420 nan 0.000 0.225 64 P C 1.193 178.505 177.300 0.020 0.000 1.148 64 P CA 1.084 64.213 63.100 0.048 0.000 0.779 64 P CB 0.323 32.039 31.700 0.026 0.000 0.780 65 Q N 0.390 120.202 119.800 0.020 0.000 2.226 65 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 65 Q C 2.108 178.111 176.000 0.005 0.000 0.975 65 Q CA 1.223 57.027 55.803 0.002 0.000 0.866 65 Q CB -1.523 27.217 28.738 0.003 0.000 0.915 65 Q HN 0.304 nan 8.270 nan 0.000 0.440 66 L N 0.780 122.025 121.223 0.037 0.000 2.131 66 L HA -0.102 4.238 4.340 0.000 0.000 0.210 66 L C 2.434 179.294 176.870 -0.017 0.000 1.092 66 L CA 1.521 56.389 54.840 0.046 0.000 0.759 66 L CB -0.329 41.822 42.059 0.153 0.000 0.903 66 L HN 0.349 nan 8.230 nan 0.000 0.435 67 I N -4.375 116.156 120.570 -0.065 0.000 4.288 67 I HA 0.352 4.522 4.170 0.000 0.000 0.331 67 I C 1.179 177.267 176.117 -0.049 0.000 1.322 67 I CA -0.477 60.758 61.300 -0.107 0.000 1.149 67 I CB -0.080 37.753 38.000 -0.277 0.000 1.112 67 I HN -0.083 nan 8.210 nan 0.000 0.403 68 A N 3.156 125.931 122.820 -0.075 0.000 2.587 68 A HA 0.242 4.562 4.320 0.000 0.000 0.233 68 A C -2.235 175.171 177.584 -0.296 0.000 1.049 68 A CA -0.482 51.470 52.037 -0.141 0.000 0.754 68 A CB -0.942 17.995 19.000 -0.106 0.000 0.977 68 A HN 0.173 nan 8.150 nan 0.000 0.509 69 P HA 0.244 nan 4.420 nan 0.000 0.264 69 P C 1.173 178.144 177.300 -0.548 0.000 1.183 69 P CA 1.812 64.197 63.100 -1.193 0.000 0.763 69 P CB 0.644 31.802 31.700 -0.904 0.000 0.807 70 G N 1.687 110.261 108.800 -0.376 0.000 2.317 70 G HA2 -0.173 3.787 3.960 0.000 0.000 0.227 70 G HA3 -0.173 3.787 3.960 0.000 0.000 0.227 70 G C 0.673 175.574 174.900 0.001 0.000 1.042 70 G CA -0.139 44.910 45.100 -0.085 0.000 0.623 70 G HN 0.889 nan 8.290 nan 0.000 0.509 71 G N -0.240 108.554 108.800 -0.009 0.000 2.594 71 G HA2 0.378 4.338 3.960 0.000 0.000 0.243 71 G HA3 0.378 4.338 3.960 0.000 0.000 0.243 71 G C 0.827 175.771 174.900 0.073 0.000 1.229 71 G CA 0.581 45.697 45.100 0.027 0.000 0.843 71 G HN 0.380 nan 8.290 nan 0.000 0.578 72 N N 0.581 119.309 118.700 0.046 0.000 2.348 72 N HA -0.127 4.613 4.740 0.000 0.000 0.185 72 N C 1.863 177.399 175.510 0.043 0.000 1.019 72 N CA 0.910 53.986 53.050 0.043 0.000 0.880 72 N CB 0.028 38.526 38.487 0.018 0.000 0.965 72 N HN 0.475 nan 8.380 nan 0.000 0.437 73 A N -0.497 122.343 122.820 0.034 0.000 2.423 73 A HA 0.072 4.392 4.320 0.000 0.000 0.246 73 A C -0.075 177.483 177.584 -0.044 0.000 1.278 73 A CA -0.480 51.547 52.037 -0.016 0.000 0.903 73 A CB -0.163 18.802 19.000 -0.057 0.000 0.997 73 A HN 0.395 nan 8.150 nan 0.000 0.510 74 Y N 2.006 122.249 120.300 -0.094 0.000 2.301 74 Y HA 0.429 4.979 4.550 0.000 0.000 0.325 74 Y C 0.638 176.502 175.900 -0.060 0.000 1.203 74 Y CA 0.484 58.530 58.100 -0.091 0.000 1.255 74 Y CB 0.540 38.958 38.460 -0.070 0.000 1.232 74 Y HN 0.798 nan 8.280 nan 0.000 0.501 75 T N 1.106 115.041 114.554 -1.031 0.000 0.541 75 T HA -0.176 4.174 4.350 0.000 0.000 0.774 75 T C 0.366 174.873 174.700 -0.322 0.000 0.992 75 T CA 0.095 61.767 62.100 -0.715 0.000 4.077 75 T CB -1.665 66.898 68.868 -0.508 0.000 2.303 75 T HN 0.794 nan 8.240 nan 0.000 0.398 76 S N 0.962 116.522 115.700 -0.233 0.000 2.368 76 S HA -0.101 4.369 4.470 0.000 0.000 0.224 76 S C 2.310 176.855 174.600 -0.090 0.000 1.029 76 S CA 1.783 59.904 58.200 -0.131 0.000 0.988 76 S CB -0.737 62.405 63.200 -0.098 0.000 0.838 76 S HN 1.133 nan 8.310 nan 0.000 0.462 77 T N 2.160 116.661 114.554 -0.088 0.000 2.653 77 T HA -0.184 4.166 4.350 0.000 0.000 0.268 77 T C 1.924 176.603 174.700 -0.035 0.000 1.035 77 T CA 1.434 63.505 62.100 -0.050 0.000 1.154 77 T CB -0.203 68.641 68.868 -0.041 0.000 0.862 77 T HN 0.355 nan 8.240 nan 0.000 0.441 78 R N -0.308 120.159 120.500 -0.054 0.000 2.073 78 R HA 0.032 4.372 4.340 0.000 0.000 0.229 78 R C 2.490 178.785 176.300 -0.008 0.000 1.120 78 R CA 1.510 57.596 56.100 -0.023 0.000 0.967 78 R CB -0.515 29.769 30.300 -0.027 0.000 0.862 78 R HN 0.392 nan 8.270 nan 0.000 0.436 79 M N 1.397 120.970 119.600 -0.044 0.000 2.080 79 M HA -0.105 4.375 4.480 0.000 0.000 0.260 79 M C 2.158 178.479 176.300 0.035 0.000 1.068 79 M CA 1.766 57.055 55.300 -0.018 0.000 1.109 79 M CB -0.489 32.068 32.600 -0.073 0.000 1.342 79 M HN 0.128 nan 8.290 nan 0.000 0.405 80 A N -0.068 122.759 122.820 0.011 0.000 1.865 80 A HA -0.026 4.294 4.320 0.000 0.000 0.217 80 A C 2.447 180.057 177.584 0.044 0.000 1.191 80 A CA 2.642 54.694 52.037 0.025 0.000 0.623 80 A CB -1.660 17.344 19.000 0.008 0.000 0.826 80 A HN 0.698 nan 8.150 nan 0.000 0.444 81 A N -1.090 121.755 122.820 0.041 0.000 1.892 81 A HA -0.280 4.040 4.320 0.000 0.000 0.218 81 A C 2.475 180.111 177.584 0.087 0.000 1.188 81 A CA 2.044 54.117 52.037 0.060 0.000 0.631 81 A CB -1.512 17.523 19.000 0.058 0.000 0.822 81 A HN 0.930 nan 8.150 nan 0.000 0.447 82 C N -0.563 118.794 119.300 0.096 0.000 2.453 82 C HA -0.003 4.457 4.460 0.000 0.000 0.277 82 C C 2.647 177.711 174.990 0.124 0.000 1.262 82 C CA 1.080 60.172 59.018 0.125 0.000 1.718 82 C CB -1.630 26.212 27.740 0.169 0.000 2.031 82 C HN 0.584 nan 8.230 nan 0.000 0.480 83 L N 0.599 121.898 121.223 0.126 0.000 2.012 83 L HA -0.166 4.174 4.340 0.000 0.000 0.210 83 L C 3.031 179.944 176.870 0.070 0.000 1.073 83 L CA 2.065 56.963 54.840 0.097 0.000 0.748 83 L CB -0.951 41.165 42.059 0.094 0.000 0.891 83 L HN 0.378 nan 8.230 nan 0.000 0.431 84 R N 0.301 120.840 120.500 0.066 0.000 2.119 84 R HA -0.230 4.110 4.340 0.000 0.000 0.246 84 R C 1.836 178.177 176.300 0.069 0.000 1.146 84 R CA 2.334 58.468 56.100 0.057 0.000 0.962 84 R CB -0.278 30.053 30.300 0.053 0.000 0.863 84 R HN 0.377 nan 8.270 nan 0.000 0.442 85 D N -0.174 120.283 120.400 0.094 0.000 2.117 85 D HA -0.156 4.484 4.640 0.000 0.000 0.198 85 D C 1.999 178.361 176.300 0.102 0.000 0.982 85 D CA 1.090 55.161 54.000 0.119 0.000 0.828 85 D CB -0.122 40.792 40.800 0.189 0.000 0.967 85 D HN 0.189 nan 8.370 nan 0.000 0.464 86 M N 0.365 120.014 119.600 0.083 0.000 2.082 86 M HA -0.183 4.297 4.480 0.000 0.000 0.258 86 M C 2.211 178.544 176.300 0.054 0.000 1.069 86 M CA 1.363 56.702 55.300 0.063 0.000 1.102 86 M CB -0.923 31.699 32.600 0.037 0.000 1.336 86 M HN 0.154 nan 8.290 nan 0.000 0.404 87 E N 0.551 120.775 120.200 0.040 0.000 2.106 87 E HA -0.157 4.193 4.350 0.000 0.000 0.192 87 E C 2.021 178.617 176.600 -0.007 0.000 0.984 87 E CA 0.961 57.369 56.400 0.012 0.000 0.806 87 E CB -0.015 29.688 29.700 0.006 0.000 0.750 87 E HN 0.481 nan 8.360 nan 0.000 0.458 88 I N 0.689 121.277 120.570 0.030 0.000 2.179 88 I HA -0.286 3.884 4.170 0.000 0.000 0.242 88 I C 2.373 178.550 176.117 0.100 0.000 1.088 88 I CA 1.000 62.338 61.300 0.063 0.000 1.357 88 I CB -0.174 37.901 38.000 0.126 0.000 1.051 88 I HN 0.203 nan 8.210 nan 0.000 0.409 89 I N 0.043 120.665 120.570 0.086 0.000 2.179 89 I HA -0.317 3.853 4.170 0.000 0.000 0.242 89 I C 2.493 178.605 176.117 -0.008 0.000 1.088 89 I CA 1.235 62.575 61.300 0.067 0.000 1.357 89 I CB -0.323 37.719 38.000 0.070 0.000 1.051 89 I HN 0.226 nan 8.210 nan 0.000 0.409 90 L N 1.066 122.284 121.223 -0.008 0.000 2.042 90 L HA -0.238 4.102 4.340 0.000 0.000 0.210 90 L C 2.638 179.404 176.870 -0.172 0.000 1.076 90 L CA 1.822 56.634 54.840 -0.047 0.000 0.749 90 L CB -0.662 41.419 42.059 0.036 0.000 0.893 90 L HN 0.114 nan 8.230 nan 0.000 0.432 91 R N -1.835 118.519 120.500 -0.244 0.000 2.096 91 R HA -0.252 4.088 4.340 0.000 0.000 0.240 91 R C 2.299 178.088 176.300 -0.852 0.000 1.139 91 R CA 2.316 58.088 56.100 -0.546 0.000 0.952 91 R CB -0.617 29.321 30.300 -0.604 0.000 0.854 91 R HN 0.445 nan 8.270 nan 0.000 0.436 92 Y N -0.269 119.721 120.300 -0.517 0.000 2.293 92 Y HA -0.148 4.402 4.550 0.000 0.000 0.291 92 Y C 2.285 178.015 175.900 -0.283 0.000 1.137 92 Y CA 1.111 58.981 58.100 -0.384 0.000 1.202 92 Y CB -0.166 38.189 38.460 -0.175 0.000 0.990 92 Y HN -0.090 nan 8.280 nan 0.000 0.537 93 V N -0.205 119.595 119.914 -0.189 0.000 2.261 93 V HA -0.342 3.778 4.120 0.000 0.000 0.246 93 V C 2.592 178.570 176.094 -0.194 0.000 1.047 93 V CA 2.486 64.615 62.300 -0.285 0.000 1.015 93 V CB -1.286 30.170 31.823 -0.612 0.000 0.642 93 V HN 0.640 nan 8.190 nan 0.000 0.446 94 T N -1.831 112.614 114.554 -0.181 0.000 2.720 94 T HA -0.285 4.065 4.350 0.000 0.000 0.268 94 T C 1.853 176.601 174.700 0.079 0.000 1.037 94 T CA 1.881 63.950 62.100 -0.050 0.000 1.144 94 T CB -0.579 68.254 68.868 -0.059 0.000 0.864 94 T HN 0.385 nan 8.240 nan 0.000 0.444 95 Y N 2.438 122.686 120.300 -0.087 0.000 2.069 95 Y HA -0.004 4.546 4.550 0.000 0.000 0.278 95 Y C 3.248 179.137 175.900 -0.017 0.000 1.175 95 Y CA 0.385 58.454 58.100 -0.053 0.000 1.134 95 Y CB -1.667 36.743 38.460 -0.084 0.000 0.965 95 Y HN 0.401 nan 8.280 nan 0.000 0.498 96 A N -0.235 122.582 122.820 -0.005 0.000 1.908 96 A HA -0.156 4.164 4.320 0.000 0.000 0.218 96 A C 2.577 179.996 177.584 -0.274 0.000 1.181 96 A CA 2.122 53.955 52.037 -0.340 0.000 0.627 96 A CB -1.252 17.235 19.000 -0.855 0.000 0.818 96 A HN 0.256 nan 8.150 nan 0.000 0.445 97 V N -1.218 118.660 119.914 -0.060 0.000 2.287 97 V HA -0.282 3.838 4.120 0.000 0.000 0.248 97 V C 2.311 178.530 176.094 0.209 0.000 1.053 97 V CA 2.339 64.781 62.300 0.236 0.000 1.027 97 V CB -0.943 31.029 31.823 0.249 0.000 0.646 97 V HN 0.677 nan 8.190 nan 0.000 0.447 98 F N 1.265 121.254 119.950 0.066 0.000 2.146 98 F HA -0.032 4.495 4.527 0.000 0.000 0.298 98 F C 2.201 178.030 175.800 0.049 0.000 1.096 98 F CA 1.435 59.473 58.000 0.064 0.000 1.275 98 F CB -0.329 38.713 39.000 0.070 0.000 1.008 98 F HN 0.058 nan 8.300 nan 0.000 0.480 99 A N 0.096 123.027 122.820 0.184 0.000 2.067 99 A HA 0.250 4.570 4.320 0.000 0.000 0.217 99 A C 1.839 179.421 177.584 -0.004 0.000 1.156 99 A CA 0.868 52.944 52.037 0.065 0.000 0.683 99 A CB -1.455 17.623 19.000 0.129 0.000 0.808 99 A HN 1.059 nan 8.150 nan 0.000 0.455 100 G N -0.876 107.945 108.800 0.034 0.000 2.225 100 G HA2 -0.168 3.792 3.960 0.000 0.000 0.264 100 G HA3 -0.168 3.792 3.960 0.000 0.000 0.264 100 G C -0.316 174.641 174.900 0.097 0.000 1.060 100 G CA 0.501 45.640 45.100 0.064 0.000 0.833 100 G HN 0.834 nan 8.290 nan 0.000 0.498 101 D N -1.789 118.669 120.400 0.097 0.000 2.747 101 D HA 0.420 5.060 4.640 0.000 0.000 0.218 101 D C 0.884 177.184 176.300 0.000 0.000 1.230 101 D CA 0.204 54.269 54.000 0.108 0.000 0.774 101 D CB 0.705 41.577 40.800 0.120 0.000 1.667 101 D HN 0.557 nan 8.370 nan 0.000 0.499 102 A N 2.044 124.904 122.820 0.067 0.000 2.119 102 A HA -0.048 4.272 4.320 0.000 0.000 0.216 102 A C 2.028 179.606 177.584 -0.010 0.000 1.152 102 A CA 1.762 53.783 52.037 -0.027 0.000 0.708 102 A CB -0.371 18.719 19.000 0.150 0.000 0.805 102 A HN 0.633 nan 8.150 nan 0.000 0.460 103 S N 0.003 115.739 115.700 0.060 0.000 2.372 103 S HA -0.227 4.243 4.470 0.000 0.000 0.227 103 S C 1.832 176.427 174.600 -0.008 0.000 1.044 103 S CA 1.573 59.803 58.200 0.050 0.000 1.050 103 S CB -1.296 61.962 63.200 0.097 0.000 0.901 103 S HN 0.621 nan 8.310 nan 0.000 0.447 104 V N 1.650 121.567 119.914 0.004 0.000 2.287 104 V HA -0.130 3.990 4.120 0.000 0.000 0.248 104 V C 2.409 178.536 176.094 0.055 0.000 1.053 104 V CA 2.177 64.507 62.300 0.049 0.000 1.027 104 V CB -0.704 31.193 31.823 0.124 0.000 0.646 104 V HN 0.556 nan 8.190 nan 0.000 0.447 105 L N 0.445 121.685 121.223 0.029 0.000 2.012 105 L HA -0.162 4.178 4.340 0.000 0.000 0.210 105 L C 2.532 179.333 176.870 -0.114 0.000 1.073 105 L CA 2.340 57.151 54.840 -0.049 0.000 0.748 105 L CB -1.071 40.939 42.059 -0.082 0.000 0.891 105 L HN 0.370 nan 8.230 nan 0.000 0.431 106 E N 0.056 120.218 120.200 -0.063 0.000 2.023 106 E HA -0.213 4.137 4.350 0.000 0.000 0.196 106 E C 1.965 178.513 176.600 -0.086 0.000 1.003 106 E CA 1.741 58.110 56.400 -0.053 0.000 0.809 106 E CB -0.470 29.227 29.700 -0.006 0.000 0.755 106 E HN 0.605 nan 8.360 nan 0.000 0.449 107 D N -0.167 120.183 120.400 -0.084 0.000 2.149 107 D HA -0.053 4.587 4.640 0.000 0.000 0.201 107 D C 1.748 177.970 176.300 -0.130 0.000 0.972 107 D CA 0.817 54.763 54.000 -0.091 0.000 0.835 107 D CB -0.055 40.694 40.800 -0.084 0.000 0.966 107 D HN 0.116 nan 8.370 nan 0.000 0.476 108 R N -0.976 119.409 120.500 -0.192 0.000 2.365 108 R HA 0.237 4.578 4.340 0.000 0.000 0.223 108 R C 1.413 177.422 176.300 -0.484 0.000 0.899 108 R CA -0.031 55.917 56.100 -0.253 0.000 1.059 108 R CB 0.599 30.821 30.300 -0.130 0.000 1.086 108 R HN 0.164 nan 8.270 nan 0.000 0.522 109 C N -0.617 118.374 119.300 -0.515 0.000 2.508 109 C HA 0.293 4.753 4.460 0.000 0.000 0.407 109 C C 1.973 176.794 174.990 -0.282 0.000 1.494 109 C CA -0.149 58.540 59.018 -0.549 0.000 2.531 109 C CB -0.354 26.923 27.740 -0.773 0.000 2.480 109 C HN 0.331 nan 8.230 nan 0.000 0.614 110 L N 1.655 122.756 121.223 -0.204 0.000 2.209 110 L HA 0.114 4.454 4.340 0.000 0.000 0.207 110 L C 1.114 177.921 176.870 -0.104 0.000 1.094 110 L CA 0.645 55.411 54.840 -0.122 0.000 0.790 110 L CB -0.781 41.235 42.059 -0.072 0.000 0.932 110 L HN 0.528 nan 8.230 nan 0.000 0.447 111 N N 0.897 119.535 118.700 -0.104 0.000 2.452 111 N HA -0.002 4.738 4.740 0.000 0.000 0.266 111 N C 0.932 176.388 175.510 -0.090 0.000 1.209 111 N CA 1.100 54.103 53.050 -0.078 0.000 0.929 111 N CB 0.926 39.373 38.487 -0.067 0.000 1.063 111 N HN 0.358 nan 8.380 nan 0.000 0.472 112 G N 2.998 111.753 108.800 -0.075 0.000 2.217 112 G HA2 -0.282 3.678 3.960 0.000 0.000 0.246 112 G HA3 -0.282 3.678 3.960 0.000 0.000 0.246 112 G C 0.731 175.561 174.900 -0.117 0.000 0.990 112 G CA 0.299 45.350 45.100 -0.082 0.000 0.627 112 G HN 0.554 nan 8.290 nan 0.000 0.522 113 L N 1.266 122.400 121.223 -0.148 0.000 2.027 113 L HA 0.237 4.577 4.340 0.000 0.000 0.206 113 L C 2.765 179.504 176.870 -0.219 0.000 1.074 113 L CA 2.982 57.669 54.840 -0.255 0.000 0.745 113 L CB -0.734 41.173 42.059 -0.254 0.000 0.898 113 L HN 0.440 nan 8.230 nan 0.000 0.433 114 R N -0.556 119.904 120.500 -0.066 0.000 2.134 114 R HA -0.269 4.071 4.340 0.000 0.000 0.248 114 R C 2.009 178.325 176.300 0.027 0.000 1.143 114 R CA 2.187 58.304 56.100 0.028 0.000 0.957 114 R CB -0.168 30.152 30.300 0.034 0.000 0.867 114 R HN 0.407 nan 8.270 nan 0.000 0.441 115 E N -0.506 119.684 120.200 -0.016 0.000 2.077 115 E HA -0.112 4.238 4.350 0.000 0.000 0.193 115 E C 1.997 178.587 176.600 -0.017 0.000 0.989 115 E CA 2.000 58.394 56.400 -0.009 0.000 0.800 115 E CB -0.342 29.345 29.700 -0.021 0.000 0.746 115 E HN 0.387 nan 8.360 nan 0.000 0.452 116 T N 0.323 114.826 114.554 -0.086 0.000 2.708 116 T HA -0.161 4.189 4.350 0.000 0.000 0.266 116 T C 1.386 176.085 174.700 -0.002 0.000 1.037 116 T CA 1.318 63.358 62.100 -0.101 0.000 1.146 116 T CB -0.443 68.286 68.868 -0.232 0.000 0.865 116 T HN 0.127 nan 8.240 nan 0.000 0.435 117 Y N 0.947 121.251 120.300 0.007 0.000 2.200 117 Y HA 0.031 4.581 4.550 0.000 0.000 0.290 117 Y C 2.366 178.274 175.900 0.013 0.000 1.137 117 Y CA -0.387 57.721 58.100 0.013 0.000 1.163 117 Y CB -0.977 37.492 38.460 0.015 0.000 0.988 117 Y HN 0.066 nan 8.280 nan 0.000 0.518 118 L N -0.129 121.196 121.223 0.170 0.000 1.990 118 L HA -0.258 4.082 4.340 0.000 0.000 0.213 118 L C 2.451 179.366 176.870 0.075 0.000 1.072 118 L CA 2.309 57.208 54.840 0.098 0.000 0.755 118 L CB -1.621 40.477 42.059 0.065 0.000 0.889 118 L HN 0.241 nan 8.230 nan 0.000 0.432 119 A N -1.081 121.776 122.820 0.062 0.000 1.972 119 A HA -0.183 4.137 4.320 0.000 0.000 0.219 119 A C 2.324 179.942 177.584 0.056 0.000 1.169 119 A CA 1.485 53.550 52.037 0.046 0.000 0.635 119 A CB -0.481 18.537 19.000 0.029 0.000 0.810 119 A HN 0.484 nan 8.150 nan 0.000 0.446 120 L N -2.007 119.267 121.223 0.085 0.000 2.209 120 L HA 0.159 4.499 4.340 0.000 0.000 0.207 120 L C 1.809 178.723 176.870 0.073 0.000 1.094 120 L CA 0.829 55.722 54.840 0.088 0.000 0.790 120 L CB -0.151 41.992 42.059 0.139 0.000 0.932 120 L HN 0.587 nan 8.230 nan 0.000 0.447 121 G N -0.228 108.616 108.800 0.074 0.000 2.134 121 G HA2 -0.213 3.747 3.960 0.000 0.000 0.209 121 G HA3 -0.213 3.747 3.960 0.000 0.000 0.209 121 G C 0.218 175.136 174.900 0.031 0.000 0.993 121 G CA 0.037 45.166 45.100 0.048 0.000 0.669 121 G HN 0.211 nan 8.290 nan 0.000 0.519 122 T N 3.100 117.675 114.554 0.034 0.000 2.832 122 T HA 0.516 4.866 4.350 0.000 0.000 0.296 122 T C -2.053 172.575 174.700 -0.120 0.000 0.968 122 T CA -0.605 61.449 62.100 -0.077 0.000 1.107 122 T CB 1.858 70.603 68.868 -0.205 0.000 0.916 122 T HN 0.166 nan 8.240 nan 0.000 0.517 123 P HA 0.201 nan 4.420 nan 0.000 0.277 123 P C 1.181 178.389 177.300 -0.153 0.000 1.354 123 P CA -0.243 62.801 63.100 -0.093 0.000 0.891 123 P CB 0.528 32.199 31.700 -0.050 0.000 1.058 124 G N 4.023 112.758 108.800 -0.108 0.000 2.529 124 G HA2 -0.351 3.609 3.960 0.000 0.000 0.219 124 G HA3 -0.351 3.609 3.960 0.000 0.000 0.219 124 G C 1.611 176.490 174.900 -0.035 0.000 1.177 124 G CA 1.301 46.366 45.100 -0.059 0.000 0.773 124 G HN 0.518 nan 8.290 nan 0.000 0.573 125 S N 0.482 116.173 115.700 -0.015 0.000 2.387 125 S HA -0.169 4.301 4.470 0.000 0.000 0.230 125 S C 2.425 177.015 174.600 -0.017 0.000 1.035 125 S CA 1.951 60.148 58.200 -0.005 0.000 1.014 125 S CB -0.559 62.640 63.200 -0.001 0.000 0.836 125 S HN 0.290 nan 8.310 nan 0.000 0.466 126 S N 1.525 117.202 115.700 -0.038 0.000 2.348 126 S HA -0.039 4.431 4.470 0.000 0.000 0.221 126 S C 2.069 176.638 174.600 -0.051 0.000 1.033 126 S CA 1.281 59.458 58.200 -0.039 0.000 1.010 126 S CB -0.715 62.463 63.200 -0.037 0.000 0.891 126 S HN 0.459 nan 8.310 nan 0.000 0.442 127 V N 2.501 122.364 119.914 -0.085 0.000 2.282 127 V HA -0.288 3.832 4.120 0.000 0.000 0.249 127 V C 2.683 178.778 176.094 0.002 0.000 1.057 127 V CA 1.850 64.114 62.300 -0.060 0.000 1.032 127 V CB -1.465 30.299 31.823 -0.098 0.000 0.645 127 V HN 0.550 nan 8.190 nan 0.000 0.447 128 A N -0.130 122.700 122.820 0.016 0.000 1.917 128 A HA -0.212 4.108 4.320 0.000 0.000 0.219 128 A C 2.414 180.010 177.584 0.019 0.000 1.182 128 A CA 2.472 54.531 52.037 0.037 0.000 0.633 128 A CB -0.858 18.163 19.000 0.036 0.000 0.819 128 A HN 0.365 nan 8.150 nan 0.000 0.448 129 V N -0.134 119.777 119.914 -0.005 0.000 2.255 129 V HA -0.212 3.908 4.120 0.000 0.000 0.247 129 V C 2.866 178.940 176.094 -0.033 0.000 1.051 129 V CA 2.089 64.377 62.300 -0.020 0.000 1.018 129 V CB -1.657 30.149 31.823 -0.029 0.000 0.641 129 V HN 0.630 nan 8.190 nan 0.000 0.445 130 G N -0.048 108.724 108.800 -0.046 0.000 2.476 130 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 130 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 130 G C 1.677 176.571 174.900 -0.011 0.000 1.164 130 G CA 1.432 46.494 45.100 -0.063 0.000 0.768 130 G HN 0.379 nan 8.290 nan 0.000 0.560 131 V N 1.661 121.600 119.914 0.042 0.000 2.255 131 V HA -0.130 3.990 4.120 0.000 0.000 0.247 131 V C 3.180 179.320 176.094 0.076 0.000 1.051 131 V CA 2.173 64.545 62.300 0.120 0.000 1.018 131 V CB -1.275 30.643 31.823 0.158 0.000 0.641 131 V HN 0.462 nan 8.190 nan 0.000 0.445 132 G N -0.338 108.476 108.800 0.024 0.000 2.440 132 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 132 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 132 G C 1.652 176.492 174.900 -0.100 0.000 1.154 132 G CA 1.025 46.104 45.100 -0.035 0.000 0.767 132 G HN 0.494 nan 8.290 nan 0.000 0.552 133 K N -0.424 119.929 120.400 -0.077 0.000 2.057 133 K HA 0.023 4.343 4.320 0.000 0.000 0.207 133 K C 2.662 179.185 176.600 -0.129 0.000 1.049 133 K CA 1.212 57.441 56.287 -0.096 0.000 0.931 133 K CB -0.239 32.210 32.500 -0.085 0.000 0.714 133 K HN 0.306 nan 8.250 nan 0.000 0.440 134 M N 0.886 120.420 119.600 -0.111 0.000 2.117 134 M HA -0.183 4.297 4.480 0.000 0.000 0.262 134 M C 2.361 178.419 176.300 -0.403 0.000 1.065 134 M CA 1.437 56.668 55.300 -0.115 0.000 1.114 134 M CB -0.208 32.435 32.600 0.072 0.000 1.361 134 M HN 0.054 nan 8.290 nan 0.000 0.408 135 K N 0.652 120.647 120.400 -0.675 0.000 2.103 135 K HA -0.212 4.108 4.320 0.000 0.000 0.207 135 K C 1.632 177.875 176.600 -0.595 0.000 1.048 135 K CA 1.613 57.162 56.287 -1.230 0.000 0.930 135 K CB -0.059 31.973 32.500 -0.780 0.000 0.716 135 K HN 0.422 nan 8.250 nan 0.000 0.444 136 E N -0.464 119.538 120.200 -0.329 0.000 2.046 136 E HA -0.121 4.229 4.350 0.000 0.000 0.190 136 E C 1.915 178.417 176.600 -0.164 0.000 0.982 136 E CA 0.852 57.133 56.400 -0.198 0.000 0.800 136 E CB -0.029 29.593 29.700 -0.131 0.000 0.756 136 E HN 0.410 nan 8.360 nan 0.000 0.449 137 A N 1.346 124.071 122.820 -0.157 0.000 1.898 137 A HA -0.106 4.214 4.320 0.000 0.000 0.216 137 A C 2.347 179.877 177.584 -0.090 0.000 1.181 137 A CA 1.637 53.614 52.037 -0.101 0.000 0.620 137 A CB -0.597 18.356 19.000 -0.078 0.000 0.819 137 A HN 0.314 nan 8.150 nan 0.000 0.442 138 A N -0.060 122.677 122.820 -0.137 0.000 1.865 138 A HA -0.112 4.208 4.320 0.000 0.000 0.217 138 A C 2.189 179.748 177.584 -0.040 0.000 1.191 138 A CA 1.650 53.653 52.037 -0.057 0.000 0.623 138 A CB -0.727 18.249 19.000 -0.040 0.000 0.826 138 A HN 0.474 nan 8.150 nan 0.000 0.444 139 L N -0.853 120.312 121.223 -0.096 0.000 2.083 139 L HA -0.193 4.147 4.340 0.000 0.000 0.209 139 L C 3.104 179.955 176.870 -0.031 0.000 1.083 139 L CA 0.987 55.798 54.840 -0.047 0.000 0.752 139 L CB -0.571 41.444 42.059 -0.073 0.000 0.899 139 L HN 0.456 nan 8.230 nan 0.000 0.433 140 A N 0.200 122.993 122.820 -0.045 0.000 1.940 140 A HA -0.212 4.108 4.320 0.000 0.000 0.219 140 A C 2.206 179.783 177.584 -0.013 0.000 1.176 140 A CA 1.726 53.745 52.037 -0.029 0.000 0.631 140 A CB -0.634 18.345 19.000 -0.034 0.000 0.814 140 A HN 0.356 nan 8.150 nan 0.000 0.446 141 I N -0.842 119.723 120.570 -0.008 0.000 2.286 141 I HA -0.172 3.998 4.170 0.000 0.000 0.245 141 I C 2.354 178.481 176.117 0.017 0.000 1.104 141 I CA 0.859 62.163 61.300 0.007 0.000 1.397 141 I CB -0.118 37.890 38.000 0.013 0.000 1.072 141 I HN 0.155 nan 8.210 nan 0.000 0.417 142 V N 1.008 120.937 119.914 0.025 0.000 2.287 142 V HA -0.276 3.844 4.120 0.000 0.000 0.248 142 V C 1.763 177.871 176.094 0.023 0.000 1.053 142 V CA 1.831 64.152 62.300 0.035 0.000 1.027 142 V CB -0.728 31.126 31.823 0.051 0.000 0.646 142 V HN 0.475 nan 8.190 nan 0.000 0.447 143 N N -0.022 118.685 118.700 0.012 0.000 2.461 143 N HA -0.029 4.711 4.740 0.000 0.000 0.188 143 N C 0.516 176.029 175.510 0.005 0.000 1.134 143 N CA 0.201 53.255 53.050 0.007 0.000 0.878 143 N CB -0.276 38.211 38.487 -0.000 0.000 0.972 143 N HN 0.475 nan 8.380 nan 0.000 0.456 144 D N 1.586 121.990 120.400 0.006 0.000 2.401 144 D HA 0.052 4.692 4.640 0.000 0.000 0.254 144 D C -1.473 174.831 176.300 0.007 0.000 1.192 144 D CA -1.605 52.398 54.000 0.005 0.000 0.885 144 D CB 1.454 42.257 40.800 0.005 0.000 1.147 144 D HN 0.059 nan 8.370 nan 0.000 0.478 145 P HA 0.074 nan 4.420 nan 0.000 0.225 145 P C -0.174 177.130 177.300 0.007 0.000 1.156 145 P CA 0.203 63.307 63.100 0.006 0.000 0.787 145 P CB 0.110 31.812 31.700 0.003 0.000 0.802 146 A N 0.378 123.202 122.820 0.006 0.000 2.511 146 A HA 0.441 4.761 4.320 0.000 0.000 0.242 146 A C 1.440 179.029 177.584 0.009 0.000 1.069 146 A CA 0.499 52.540 52.037 0.006 0.000 0.763 146 A CB -1.177 17.826 19.000 0.005 0.000 1.001 146 A HN 0.351 nan 8.150 nan 0.000 0.498 147 G N 0.546 109.351 108.800 0.009 0.000 2.221 147 G HA2 -0.190 3.770 3.960 0.000 0.000 0.265 147 G HA3 -0.190 3.770 3.960 0.000 0.000 0.265 147 G C -0.105 174.802 174.900 0.012 0.000 1.041 147 G CA 0.717 45.823 45.100 0.010 0.000 0.807 147 G HN 1.234 nan 8.290 nan 0.000 0.502 148 I N -0.932 119.645 120.570 0.012 0.000 3.006 148 I HA 0.407 4.577 4.170 0.000 0.000 0.306 148 I C 0.254 176.378 176.117 0.012 0.000 1.250 148 I CA -0.887 60.421 61.300 0.014 0.000 0.996 148 I CB 1.838 39.847 38.000 0.016 0.000 1.261 148 I HN 0.015 nan 8.210 nan 0.000 0.442 149 T N 5.755 120.316 114.554 0.012 0.000 2.853 149 T HA 0.225 4.575 4.350 0.000 0.000 0.298 149 T C -2.364 172.342 174.700 0.010 0.000 0.978 149 T CA -0.397 61.709 62.100 0.011 0.000 1.152 149 T CB 0.066 68.941 68.868 0.011 0.000 0.914 149 T HN 0.266 nan 8.240 nan 0.000 0.539 150 P HA 0.586 nan 4.420 nan 0.000 0.275 150 P C 0.160 177.464 177.300 0.007 0.000 1.228 150 P CA -0.189 62.915 63.100 0.007 0.000 0.786 150 P CB 0.954 32.657 31.700 0.005 0.000 0.927 151 G N 0.480 109.284 108.800 0.006 0.000 2.428 151 G HA2 0.374 4.334 3.960 0.000 0.000 0.304 151 G HA3 0.374 4.334 3.960 0.000 0.000 0.304 151 G C -2.007 172.896 174.900 0.005 0.000 1.303 151 G CA -0.552 44.551 45.100 0.005 0.000 0.825 151 G HN 0.481 nan 8.290 nan 0.000 0.484 152 D N -0.896 119.506 120.400 0.003 0.000 2.373 152 D HA 0.487 5.127 4.640 0.000 0.000 0.227 152 D C 0.585 176.887 176.300 0.003 0.000 1.091 152 D CA -0.375 53.627 54.000 0.002 0.000 0.840 152 D CB 0.876 41.676 40.800 -0.000 0.000 1.060 152 D HN 0.342 nan 8.370 nan 0.000 0.502 153 C N 2.873 122.176 119.300 0.005 0.000 2.688 153 C HA 0.095 4.555 4.460 0.000 0.000 0.297 153 C C 2.254 177.246 174.990 0.004 0.000 1.308 153 C CA 0.278 59.300 59.018 0.007 0.000 1.726 153 C CB -1.663 26.085 27.740 0.013 0.000 1.982 153 C HN 0.768 nan 8.230 nan 0.000 0.604 154 S N 1.780 117.479 115.700 -0.001 0.000 2.368 154 S HA -0.127 4.343 4.470 0.000 0.000 0.225 154 S C 2.063 176.658 174.600 -0.010 0.000 1.030 154 S CA 1.390 59.587 58.200 -0.005 0.000 0.999 154 S CB -0.415 62.781 63.200 -0.007 0.000 0.844 154 S HN 0.607 nan 8.310 nan 0.000 0.459 155 A N 1.817 124.630 122.820 -0.012 0.000 1.902 155 A HA 0.057 4.377 4.320 0.000 0.000 0.217 155 A C 2.239 179.809 177.584 -0.023 0.000 1.181 155 A CA 1.575 53.600 52.037 -0.020 0.000 0.623 155 A CB -0.919 18.070 19.000 -0.019 0.000 0.818 155 A HN 0.480 nan 8.150 nan 0.000 0.443 156 L N -0.181 121.036 121.223 -0.010 0.000 2.017 156 L HA -0.093 4.247 4.340 0.000 0.000 0.208 156 L C 2.812 179.683 176.870 0.002 0.000 1.073 156 L CA 2.153 56.993 54.840 -0.000 0.000 0.745 156 L CB -1.021 41.048 42.059 0.018 0.000 0.894 156 L HN 0.379 nan 8.230 nan 0.000 0.432 157 A N -1.807 121.018 122.820 0.008 0.000 1.927 157 A HA -0.301 4.019 4.320 0.000 0.000 0.220 157 A C 2.562 180.142 177.584 -0.006 0.000 1.185 157 A CA 2.293 54.337 52.037 0.012 0.000 0.639 157 A CB -1.162 17.840 19.000 0.004 0.000 0.820 157 A HN 0.531 nan 8.150 nan 0.000 0.451 158 S N -1.050 114.634 115.700 -0.026 0.000 2.355 158 S HA -0.197 4.273 4.470 0.000 0.000 0.222 158 S C 2.055 176.600 174.600 -0.092 0.000 1.031 158 S CA 1.567 59.741 58.200 -0.044 0.000 0.993 158 S CB -0.350 62.825 63.200 -0.041 0.000 0.859 158 S HN 0.689 nan 8.310 nan 0.000 0.453 159 E N 0.273 120.397 120.200 -0.126 0.000 2.058 159 E HA -0.172 4.178 4.350 0.000 0.000 0.194 159 E C 2.006 178.357 176.600 -0.415 0.000 0.997 159 E CA 1.676 57.906 56.400 -0.283 0.000 0.801 159 E CB -0.286 29.287 29.700 -0.212 0.000 0.746 159 E HN 0.630 nan 8.360 nan 0.000 0.450 160 I N 0.918 121.407 120.570 -0.134 0.000 2.226 160 I HA -0.279 3.891 4.170 0.000 0.000 0.245 160 I C 2.615 178.838 176.117 0.176 0.000 1.100 160 I CA 1.086 62.425 61.300 0.066 0.000 1.374 160 I CB -0.371 37.748 38.000 0.199 0.000 1.057 160 I HN 0.190 nan 8.210 nan 0.000 0.413 161 A N 0.452 123.333 122.820 0.101 0.000 1.908 161 A HA -0.262 4.058 4.320 0.000 0.000 0.218 161 A C 2.643 180.281 177.584 0.091 0.000 1.181 161 A CA 2.337 54.450 52.037 0.126 0.000 0.627 161 A CB -1.226 17.794 19.000 0.033 0.000 0.818 161 A HN 0.499 nan 8.150 nan 0.000 0.445 162 S N -0.856 114.809 115.700 -0.059 0.000 2.372 162 S HA -0.235 4.235 4.470 0.000 0.000 0.227 162 S C 1.917 176.524 174.600 0.013 0.000 1.044 162 S CA 1.950 60.095 58.200 -0.090 0.000 1.050 162 S CB -0.727 nan 63.200 nan 0.000 0.901 162 S HN 0.553 nan 8.310 nan 0.000 0.447 163 Y N 0.187 120.529 120.300 0.069 0.000 2.114 163 Y HA 0.001 4.551 4.550 -0.000 0.000 0.284 163 Y C 2.214 178.102 175.900 -0.020 0.000 1.143 163 Y CA 0.418 58.511 58.100 -0.011 0.000 1.135 163 Y CB -1.298 37.108 38.460 -0.089 0.000 0.980 163 Y HN 0.338 nan 8.280 nan 0.000 0.499 164 F N 0.710 120.759 119.950 0.166 0.000 2.091 164 F HA -0.260 4.267 4.527 0.000 0.000 0.299 164 F C 2.161 178.004 175.800 0.072 0.000 1.103 164 F CA 1.869 59.928 58.000 0.099 0.000 1.228 164 F CB -0.626 38.411 39.000 0.062 0.000 0.984 164 F HN 0.050 nan 8.300 nan 0.000 0.477 165 D N -0.295 120.248 120.400 0.239 0.000 2.123 165 D HA -0.156 4.484 4.640 0.000 0.000 0.196 165 D C 2.355 178.722 176.300 0.112 0.000 0.992 165 D CA 1.136 55.219 54.000 0.139 0.000 0.833 165 D CB -0.394 40.462 40.800 0.092 0.000 0.954 165 D HN 0.200 nan 8.370 nan 0.000 0.455 166 R N 0.535 121.104 120.500 0.115 0.000 2.091 166 R HA -0.082 4.258 4.340 0.000 0.000 0.238 166 R C 2.292 178.639 176.300 0.078 0.000 1.136 166 R CA 1.467 57.622 56.100 0.093 0.000 0.959 166 R CB -0.276 30.089 30.300 0.108 0.000 0.856 166 R HN 0.128 nan 8.270 nan 0.000 0.437 167 A N 0.771 123.642 122.820 0.085 0.000 1.858 167 A HA -0.206 4.114 4.320 0.000 0.000 0.216 167 A C 2.719 180.356 177.584 0.087 0.000 1.190 167 A CA 1.780 53.857 52.037 0.068 0.000 0.617 167 A CB -1.432 17.602 19.000 0.057 0.000 0.827 167 A HN 0.702 nan 8.150 nan 0.000 0.443 168 C N -0.353 119.012 119.300 0.108 0.000 2.398 168 C HA 0.159 4.619 4.460 0.000 0.000 0.276 168 C C 3.058 178.093 174.990 0.075 0.000 1.222 168 C CA 2.580 61.656 59.018 0.095 0.000 1.746 168 C CB -1.395 26.403 27.740 0.096 0.000 2.039 168 C HN 0.709 nan 8.230 nan 0.000 0.470 169 A N 0.325 123.186 122.820 0.068 0.000 1.940 169 A HA 0.190 4.510 4.320 0.000 0.000 0.219 169 A C 2.563 180.179 177.584 0.053 0.000 1.176 169 A CA 2.601 54.671 52.037 0.055 0.000 0.631 169 A CB -0.977 18.053 19.000 0.050 0.000 0.814 169 A HN 1.471 nan 8.150 nan 0.000 0.446 170 A N -0.598 122.255 122.820 0.054 0.000 2.209 170 A HA 0.202 4.522 4.320 0.000 0.000 0.212 170 A C 1.841 179.461 177.584 0.060 0.000 1.158 170 A CA 1.694 53.757 52.037 0.043 0.000 0.742 170 A CB -0.572 18.443 19.000 0.025 0.000 0.790 170 A HN 1.202 nan 8.150 nan 0.000 0.472 171 V N -5.040 114.929 119.914 0.091 0.000 3.562 171 V HA 0.235 4.355 4.120 0.000 0.000 0.270 171 V C 0.974 177.133 176.094 0.108 0.000 1.418 171 V CA 0.314 62.701 62.300 0.145 0.000 1.033 171 V CB -0.481 31.482 31.823 0.233 0.000 0.820 171 V HN 0.161 nan 8.190 nan 0.000 0.441 172 S N 0.000 115.744 115.700 0.073 0.000 2.498 172 S HA 0.000 4.470 4.470 0.000 0.000 0.327 172 S CA 0.000 58.230 58.200 0.051 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