REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2uul_1_X DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVAA QADTRGEMVS VAQIDALSQM VAEANKRLDA VNRITANAST DATA SEQUENCE VVSNAARALF AEQPQLIAPG GNAYTSNRMA ACLRDMEIIL RYVTYAVFAG DATA SEQUENCE DASALEDRCL NGLRETYSAL GTPGSSVAVG VGKMKEAALA IVNDPAGITP DATA SEQUENCE GDCSALASEI AGYFDRAAAA VS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.090 176.300 -0.350 0.000 1.140 1 M CA 0.000 55.115 55.300 -0.308 0.000 0.988 1 M CB 0.000 32.530 32.600 -0.116 0.000 1.302 2 F N 1.267 121.224 119.950 0.011 0.000 2.425 2 F HA 0.696 5.223 4.527 -0.000 0.000 0.331 2 F C 0.238 176.045 175.800 0.012 0.000 1.085 2 F CA -0.123 57.888 58.000 0.018 0.000 1.028 2 F CB 1.145 40.154 39.000 0.016 0.000 1.177 2 F HN 0.748 nan 8.300 nan 0.000 0.487 3 D N 0.420 120.960 120.400 0.233 0.000 2.442 3 D HA 0.510 5.150 4.640 -0.000 0.000 0.254 3 D C 0.752 177.065 176.300 0.021 0.000 1.069 3 D CA -0.676 53.380 54.000 0.095 0.000 1.017 3 D CB 0.867 41.712 40.800 0.074 0.000 1.172 3 D HN 0.512 nan 8.370 nan 0.000 0.561 4 A N -0.493 122.229 122.820 -0.164 0.000 2.024 4 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 4 A C 1.691 179.157 177.584 -0.196 0.000 1.164 4 A CA 1.056 52.962 52.037 -0.219 0.000 0.643 4 A CB -0.950 17.841 19.000 -0.348 0.000 0.806 4 A HN 0.502 nan 8.150 nan 0.000 0.451 5 F N -0.514 119.440 119.950 0.006 0.000 2.074 5 F HA -0.028 4.499 4.527 -0.000 0.000 0.290 5 F C 2.746 178.540 175.800 -0.010 0.000 1.118 5 F CA 1.578 59.574 58.000 -0.006 0.000 1.199 5 F CB -1.361 37.639 39.000 0.000 0.000 1.012 5 F HN 0.046 nan 8.300 nan 0.000 0.472 6 T N 0.047 114.768 114.554 0.280 0.000 2.760 6 T HA -0.276 4.074 4.350 -0.000 0.000 0.269 6 T C 1.996 176.707 174.700 0.018 0.000 1.047 6 T CA 1.862 64.077 62.100 0.192 0.000 1.139 6 T CB -0.268 68.768 68.868 0.280 0.000 0.855 6 T HN -0.008 nan 8.240 nan 0.000 0.471 7 K N 1.122 121.471 120.400 -0.085 0.000 2.025 7 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 7 K C 1.993 178.396 176.600 -0.327 0.000 1.049 7 K CA 1.394 57.422 56.287 -0.431 0.000 0.933 7 K CB -0.824 31.538 32.500 -0.229 0.000 0.714 7 K HN 0.243 nan 8.250 nan 0.000 0.438 8 V N 1.309 121.143 119.914 -0.133 0.000 2.237 8 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 8 V C 2.420 178.472 176.094 -0.072 0.000 1.046 8 V CA 1.969 64.221 62.300 -0.081 0.000 1.007 8 V CB -1.355 30.461 31.823 -0.013 0.000 0.638 8 V HN 0.482 nan 8.190 nan 0.000 0.445 9 A N 0.620 123.424 122.820 -0.027 0.000 1.870 9 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 9 A C 2.516 180.066 177.584 -0.056 0.000 1.224 9 A CA 3.404 55.430 52.037 -0.019 0.000 0.650 9 A CB -1.409 17.604 19.000 0.022 0.000 0.836 9 A HN 0.778 nan 8.150 nan 0.000 0.454 10 A N -1.302 121.453 122.820 -0.108 0.000 1.944 10 A HA -0.387 3.933 4.320 -0.000 0.000 0.222 10 A C 2.104 179.612 177.584 -0.127 0.000 1.237 10 A CA 2.525 54.474 52.037 -0.146 0.000 0.668 10 A CB -0.806 17.901 19.000 -0.489 0.000 0.830 10 A HN 0.736 nan 8.150 nan 0.000 0.471 11 Q N -1.593 118.114 119.800 -0.154 0.000 2.187 11 Q HA 0.147 4.487 4.340 -0.000 0.000 0.199 11 Q C 2.388 178.356 176.000 -0.052 0.000 0.957 11 Q CA 1.026 56.770 55.803 -0.097 0.000 0.857 11 Q CB -0.253 28.424 28.738 -0.102 0.000 0.929 11 Q HN 0.730 nan 8.270 nan 0.000 0.453 12 A N 0.793 123.587 122.820 -0.044 0.000 1.929 12 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 12 A C 1.645 179.220 177.584 -0.015 0.000 1.176 12 A CA 1.637 53.659 52.037 -0.024 0.000 0.628 12 A CB -0.418 18.572 19.000 -0.018 0.000 0.816 12 A HN 0.360 nan 8.150 nan 0.000 0.444 13 D N -0.367 120.026 120.400 -0.012 0.000 2.144 13 D HA -0.150 4.490 4.640 -0.000 0.000 0.200 13 D C 2.058 178.359 176.300 0.002 0.000 0.978 13 D CA 2.089 56.089 54.000 -0.000 0.000 0.833 13 D CB -0.129 40.677 40.800 0.010 0.000 0.961 13 D HN 0.455 nan 8.370 nan 0.000 0.470 14 T N -2.454 112.099 114.554 -0.002 0.000 3.035 14 T HA -0.036 4.314 4.350 -0.000 0.000 0.268 14 T C 1.787 176.487 174.700 -0.001 0.000 1.109 14 T CA 0.482 62.583 62.100 0.003 0.000 1.119 14 T CB -0.217 68.653 68.868 0.004 0.000 0.900 14 T HN 0.109 nan 8.240 nan 0.000 0.503 15 R N 0.319 120.816 120.500 -0.005 0.000 2.300 15 R HA 0.311 4.651 4.340 -0.000 0.000 0.199 15 R C 1.857 178.156 176.300 -0.002 0.000 0.920 15 R CA 0.382 56.479 56.100 -0.004 0.000 1.046 15 R CB 0.004 30.300 30.300 -0.008 0.000 0.984 15 R HN 0.535 nan 8.270 nan 0.000 0.493 16 G N 1.981 110.780 108.800 -0.001 0.000 2.179 16 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 16 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 16 G C -0.217 174.682 174.900 -0.002 0.000 1.010 16 G CA 0.439 45.539 45.100 -0.000 0.000 0.736 16 G HN 0.376 nan 8.290 nan 0.000 0.513 17 E N -0.414 119.784 120.200 -0.003 0.000 2.227 17 E HA 0.675 5.025 4.350 -0.000 0.000 0.268 17 E C 1.087 177.685 176.600 -0.004 0.000 0.990 17 E CA -0.882 55.515 56.400 -0.004 0.000 0.856 17 E CB 0.695 30.392 29.700 -0.005 0.000 1.159 17 E HN 0.350 nan 8.360 nan 0.000 0.401 18 M N 1.203 120.800 119.600 -0.004 0.000 2.255 18 M HA 0.245 4.725 4.480 -0.000 0.000 0.336 18 M C -0.265 176.033 176.300 -0.004 0.000 1.135 18 M CA -0.803 54.494 55.300 -0.004 0.000 1.145 18 M CB 0.613 33.210 32.600 -0.005 0.000 1.473 18 M HN 0.183 nan 8.290 nan 0.000 0.462 19 V N 1.695 121.607 119.914 -0.003 0.000 2.655 19 V HA 0.062 4.182 4.120 -0.000 0.000 0.300 19 V C 0.823 176.916 176.094 -0.000 0.000 1.044 19 V CA -0.494 61.805 62.300 -0.001 0.000 1.095 19 V CB 0.762 32.588 31.823 0.005 0.000 0.952 19 V HN 1.040 nan 8.190 nan 0.000 0.485 20 S N 3.844 119.543 115.700 -0.001 0.000 2.576 20 S HA 0.162 4.632 4.470 -0.000 0.000 0.276 20 S C 1.289 175.890 174.600 0.002 0.000 1.339 20 S CA -0.242 57.958 58.200 -0.000 0.000 1.039 20 S CB 1.369 64.568 63.200 -0.001 0.000 0.902 20 S HN 0.842 nan 8.310 nan 0.000 0.516 21 V N 1.843 121.757 119.914 0.001 0.000 2.277 21 V HA -0.290 3.830 4.120 -0.000 0.000 0.255 21 V C 2.914 179.011 176.094 0.005 0.000 1.074 21 V CA 2.301 64.602 62.300 0.002 0.000 1.058 21 V CB -2.435 29.389 31.823 0.001 0.000 0.656 21 V HN 1.065 nan 8.190 nan 0.000 0.449 22 A N 1.023 123.845 122.820 0.003 0.000 1.873 22 A HA -0.335 3.985 4.320 -0.000 0.000 0.218 22 A C 2.279 179.867 177.584 0.007 0.000 1.193 22 A CA 2.589 54.628 52.037 0.004 0.000 0.629 22 A CB -0.694 18.306 19.000 0.001 0.000 0.826 22 A HN 0.775 nan 8.150 nan 0.000 0.447 23 Q N -0.609 119.195 119.800 0.007 0.000 2.172 23 Q HA 0.056 4.396 4.340 -0.000 0.000 0.200 23 Q C 1.976 177.991 176.000 0.024 0.000 0.964 23 Q CA 1.216 57.026 55.803 0.012 0.000 0.855 23 Q CB -0.343 28.399 28.738 0.008 0.000 0.918 23 Q HN 0.718 nan 8.270 nan 0.000 0.444 24 I N 1.522 122.105 120.570 0.022 0.000 2.286 24 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 24 I C 1.415 177.552 176.117 0.033 0.000 1.115 24 I CA 0.971 62.289 61.300 0.030 0.000 1.392 24 I CB -0.241 37.769 38.000 0.016 0.000 1.065 24 I HN 0.149 nan 8.210 nan 0.000 0.418 25 D N 1.182 121.595 120.400 0.022 0.000 2.117 25 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 25 D C 2.313 178.626 176.300 0.022 0.000 0.982 25 D CA 1.454 55.465 54.000 0.020 0.000 0.828 25 D CB -0.162 40.645 40.800 0.012 0.000 0.967 25 D HN 0.291 nan 8.370 nan 0.000 0.464 26 A N 0.565 123.397 122.820 0.019 0.000 1.948 26 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 26 A C 2.328 179.927 177.584 0.025 0.000 1.177 26 A CA 1.071 53.117 52.037 0.015 0.000 0.636 26 A CB -0.728 18.277 19.000 0.008 0.000 0.815 26 A HN 0.238 nan 8.150 nan 0.000 0.449 27 L N -1.473 119.782 121.223 0.052 0.000 2.209 27 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 27 L C 2.749 179.689 176.870 0.117 0.000 1.094 27 L CA 1.023 55.922 54.840 0.097 0.000 0.790 27 L CB -0.201 41.976 42.059 0.198 0.000 0.932 27 L HN 0.390 nan 8.230 nan 0.000 0.447 28 S N -0.753 114.996 115.700 0.083 0.000 2.423 28 S HA -0.211 4.259 4.470 -0.000 0.000 0.231 28 S C 1.880 176.510 174.600 0.049 0.000 1.014 28 S CA 1.197 59.437 58.200 0.068 0.000 0.965 28 S CB 0.027 63.251 63.200 0.041 0.000 0.785 28 S HN 0.410 nan 8.310 nan 0.000 0.495 29 Q N -0.060 119.761 119.800 0.034 0.000 2.062 29 Q HA -0.004 4.336 4.340 -0.000 0.000 0.196 29 Q C 2.245 178.253 176.000 0.013 0.000 0.967 29 Q CA 0.914 56.728 55.803 0.019 0.000 0.832 29 Q CB -0.252 28.492 28.738 0.010 0.000 0.899 29 Q HN 0.459 nan 8.270 nan 0.000 0.442 30 M N 0.578 120.181 119.600 0.006 0.000 2.202 30 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 30 M C 1.796 178.091 176.300 -0.008 0.000 1.063 30 M CA 1.132 56.419 55.300 -0.021 0.000 1.097 30 M CB -0.287 32.274 32.600 -0.064 0.000 1.382 30 M HN 0.150 nan 8.290 nan 0.000 0.413 31 V N 0.920 120.860 119.914 0.045 0.000 2.295 31 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 31 V C 2.750 178.866 176.094 0.037 0.000 1.049 31 V CA 1.846 64.189 62.300 0.071 0.000 1.024 31 V CB -1.542 30.355 31.823 0.123 0.000 0.648 31 V HN 0.622 nan 8.190 nan 0.000 0.447 32 A N -0.179 122.659 122.820 0.029 0.000 1.978 32 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 32 A C 1.995 179.586 177.584 0.012 0.000 1.170 32 A CA 1.714 53.762 52.037 0.019 0.000 0.636 32 A CB -0.378 18.631 19.000 0.016 0.000 0.810 32 A HN 0.678 nan 8.150 nan 0.000 0.448 33 E N -0.083 120.120 120.200 0.006 0.000 2.489 33 E HA 0.253 4.603 4.350 -0.000 0.000 0.193 33 E C 1.881 178.480 176.600 -0.002 0.000 1.057 33 E CA 0.330 56.730 56.400 0.001 0.000 0.866 33 E CB -0.219 29.480 29.700 -0.003 0.000 0.916 33 E HN 0.584 nan 8.360 nan 0.000 0.500 34 A N 2.786 125.604 122.820 -0.004 0.000 1.916 34 A HA -0.398 3.922 4.320 -0.000 0.000 0.224 34 A C 1.912 179.494 177.584 -0.004 0.000 1.366 34 A CA 2.497 54.526 52.037 -0.013 0.000 0.692 34 A CB -1.121 17.880 19.000 0.001 0.000 0.841 34 A HN 0.372 nan 8.150 nan 0.000 0.480 35 N N -0.751 117.954 118.700 0.008 0.000 2.069 35 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 35 N C 1.823 177.346 175.510 0.022 0.000 1.031 35 N CA 1.605 54.665 53.050 0.018 0.000 0.852 35 N CB -0.211 38.287 38.487 0.018 0.000 1.018 35 N HN 0.583 nan 8.380 nan 0.000 0.423 36 K N 0.985 121.396 120.400 0.018 0.000 2.009 36 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 36 K C 2.159 178.778 176.600 0.031 0.000 1.049 36 K CA 1.011 57.312 56.287 0.022 0.000 0.929 36 K CB -0.228 32.281 32.500 0.016 0.000 0.714 36 K HN 0.173 nan 8.250 nan 0.000 0.440 37 R N 1.418 121.932 120.500 0.024 0.000 2.112 37 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 37 R C 2.315 178.653 176.300 0.063 0.000 1.137 37 R CA 1.618 57.739 56.100 0.035 0.000 0.944 37 R CB -0.413 29.886 30.300 -0.001 0.000 0.857 37 R HN 0.146 nan 8.270 nan 0.000 0.435 38 L N 0.546 121.801 121.223 0.053 0.000 2.046 38 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 38 L C 2.237 179.163 176.870 0.094 0.000 1.077 38 L CA 1.379 56.277 54.840 0.096 0.000 0.747 38 L CB -0.691 41.417 42.059 0.083 0.000 0.896 38 L HN 0.299 nan 8.230 nan 0.000 0.432 39 D N 0.519 120.959 120.400 0.066 0.000 2.106 39 D HA -0.236 4.404 4.640 -0.000 0.000 0.191 39 D C 2.222 178.563 176.300 0.067 0.000 0.997 39 D CA 1.756 55.791 54.000 0.059 0.000 0.834 39 D CB -0.083 40.743 40.800 0.043 0.000 0.956 39 D HN 0.343 nan 8.370 nan 0.000 0.448 40 A N 0.938 123.801 122.820 0.071 0.000 1.896 40 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 40 A C 2.643 180.287 177.584 0.100 0.000 1.206 40 A CA 2.056 54.143 52.037 0.083 0.000 0.647 40 A CB -1.010 18.043 19.000 0.089 0.000 0.828 40 A HN 0.184 nan 8.150 nan 0.000 0.455 41 V N 0.621 120.608 119.914 0.122 0.000 2.307 41 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 41 V C 2.472 178.622 176.094 0.094 0.000 1.045 41 V CA 2.397 64.776 62.300 0.133 0.000 1.024 41 V CB -1.044 30.908 31.823 0.214 0.000 0.651 41 V HN 0.804 nan 8.190 nan 0.000 0.449 42 N N 0.184 118.937 118.700 0.089 0.000 2.166 42 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 42 N C 1.911 177.450 175.510 0.048 0.000 1.019 42 N CA 1.583 54.670 53.050 0.062 0.000 0.856 42 N CB -0.187 38.336 38.487 0.060 0.000 0.993 42 N HN 0.341 nan 8.380 nan 0.000 0.426 43 R N -0.297 120.235 120.500 0.053 0.000 2.066 43 R HA 0.109 4.449 4.340 -0.000 0.000 0.232 43 R C 2.198 178.525 176.300 0.046 0.000 1.131 43 R CA 1.362 57.489 56.100 0.044 0.000 0.955 43 R CB -0.243 30.084 30.300 0.045 0.000 0.851 43 R HN 0.299 nan 8.270 nan 0.000 0.432 44 I N -0.367 120.239 120.570 0.061 0.000 2.163 44 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 44 I C 2.044 178.186 176.117 0.042 0.000 1.081 44 I CA 1.447 62.788 61.300 0.068 0.000 1.353 44 I CB -0.419 37.645 38.000 0.106 0.000 1.054 44 I HN 0.209 nan 8.210 nan 0.000 0.407 45 T N 0.907 115.478 114.554 0.028 0.000 2.635 45 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 45 T C 1.855 176.558 174.700 0.005 0.000 1.040 45 T CA 1.654 63.756 62.100 0.002 0.000 1.156 45 T CB -0.398 68.467 68.868 -0.005 0.000 0.863 45 T HN 0.485 nan 8.240 nan 0.000 0.430 46 A N 0.800 123.629 122.820 0.014 0.000 2.248 46 A HA 0.037 4.357 4.320 -0.000 0.000 0.210 46 A C 1.619 179.210 177.584 0.012 0.000 1.174 46 A CA 0.998 53.043 52.037 0.012 0.000 0.750 46 A CB -0.483 18.527 19.000 0.017 0.000 0.780 46 A HN 0.581 nan 8.150 nan 0.000 0.478 47 N N -1.703 117.006 118.700 0.015 0.000 2.194 47 N HA 0.356 5.096 4.740 -0.000 0.000 0.231 47 N C 1.362 176.881 175.510 0.014 0.000 1.247 47 N CA 0.440 53.498 53.050 0.014 0.000 0.884 47 N CB 0.429 38.927 38.487 0.018 0.000 1.146 47 N HN 0.295 nan 8.380 nan 0.000 0.516 48 A N 0.820 123.645 122.820 0.009 0.000 1.881 48 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 48 A C 2.235 179.825 177.584 0.010 0.000 1.215 48 A CA 2.556 54.598 52.037 0.007 0.000 0.648 48 A CB -1.052 17.941 19.000 -0.012 0.000 0.832 48 A HN 0.421 nan 8.150 nan 0.000 0.455 49 S N -1.059 114.644 115.700 0.006 0.000 2.399 49 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 49 S C 1.810 176.416 174.600 0.010 0.000 1.022 49 S CA 1.829 60.034 58.200 0.009 0.000 0.983 49 S CB -1.236 61.969 63.200 0.008 0.000 0.803 49 S HN 0.596 nan 8.310 nan 0.000 0.480 50 T N 2.830 117.389 114.554 0.008 0.000 2.674 50 T HA -0.056 4.294 4.350 -0.000 0.000 0.265 50 T C 1.972 176.673 174.700 0.002 0.000 1.039 50 T CA 1.446 63.549 62.100 0.005 0.000 1.150 50 T CB -0.849 68.021 68.868 0.004 0.000 0.864 50 T HN 0.289 nan 8.240 nan 0.000 0.427 51 V N 1.451 121.369 119.914 0.007 0.000 2.250 51 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 51 V C 2.685 178.781 176.094 0.005 0.000 1.060 51 V CA 1.723 64.028 62.300 0.008 0.000 1.030 51 V CB -0.972 30.870 31.823 0.033 0.000 0.643 51 V HN 0.324 nan 8.190 nan 0.000 0.445 52 V N 0.676 120.598 119.914 0.013 0.000 2.255 52 V HA -0.207 3.913 4.120 -0.000 0.000 0.243 52 V C 2.752 178.844 176.094 -0.004 0.000 1.038 52 V CA 2.193 64.500 62.300 0.011 0.000 1.008 52 V CB -0.916 30.921 31.823 0.022 0.000 0.645 52 V HN 0.748 nan 8.190 nan 0.000 0.449 53 S N 1.061 116.766 115.700 0.007 0.000 2.353 53 S HA -0.299 4.171 4.470 -0.000 0.000 0.222 53 S C 1.871 176.466 174.600 -0.009 0.000 1.035 53 S CA 2.040 60.249 58.200 0.014 0.000 1.025 53 S CB -0.832 62.383 63.200 0.025 0.000 0.902 53 S HN 0.571 nan 8.310 nan 0.000 0.440 54 N N 2.792 121.482 118.700 -0.015 0.000 2.069 54 N HA 0.001 4.741 4.740 -0.000 0.000 0.191 54 N C 2.095 177.566 175.510 -0.064 0.000 1.031 54 N CA 1.707 54.740 53.050 -0.029 0.000 0.852 54 N CB -1.237 37.235 38.487 -0.024 0.000 1.018 54 N HN 0.642 nan 8.380 nan 0.000 0.423 55 A N 0.872 123.648 122.820 -0.073 0.000 1.917 55 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 55 A C 2.365 179.821 177.584 -0.213 0.000 1.182 55 A CA 2.268 54.238 52.037 -0.112 0.000 0.633 55 A CB -0.946 18.006 19.000 -0.080 0.000 0.819 55 A HN 0.356 nan 8.150 nan 0.000 0.448 56 A N -0.430 122.249 122.820 -0.233 0.000 1.873 56 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 56 A C 2.228 179.399 177.584 -0.689 0.000 1.186 56 A CA 1.809 53.543 52.037 -0.505 0.000 0.616 56 A CB -0.507 18.368 19.000 -0.209 0.000 0.823 56 A HN 0.591 nan 8.150 nan 0.000 0.442 57 R N -0.253 120.111 120.500 -0.226 0.000 2.082 57 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 57 R C 2.334 178.579 176.300 -0.090 0.000 1.136 57 R CA 1.816 57.886 56.100 -0.049 0.000 0.935 57 R CB -0.615 29.699 30.300 0.023 0.000 0.842 57 R HN 0.397 nan 8.270 nan 0.000 0.430 58 A N 1.434 124.189 122.820 -0.109 0.000 1.870 58 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 58 A C 2.127 179.631 177.584 -0.134 0.000 1.224 58 A CA 2.003 53.983 52.037 -0.094 0.000 0.650 58 A CB -1.167 17.779 19.000 -0.091 0.000 0.836 58 A HN 0.478 nan 8.150 nan 0.000 0.454 59 L N -1.367 119.697 121.223 -0.265 0.000 2.021 59 L HA -0.206 4.133 4.340 -0.000 0.000 0.215 59 L C 2.227 179.003 176.870 -0.158 0.000 1.074 59 L CA 2.388 57.058 54.840 -0.283 0.000 0.760 59 L CB -0.768 41.016 42.059 -0.460 0.000 0.889 59 L HN 0.376 nan 8.230 nan 0.000 0.433 60 F N -0.190 119.760 119.950 0.001 0.000 2.206 60 F HA 0.042 4.569 4.527 -0.000 0.000 0.298 60 F C 2.557 178.359 175.800 0.002 0.000 1.090 60 F CA 0.722 58.724 58.000 0.003 0.000 1.323 60 F CB -1.734 37.271 39.000 0.009 0.000 1.028 60 F HN 0.188 nan 8.300 nan 0.000 0.492 61 A N -0.192 122.717 122.820 0.148 0.000 1.933 61 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 61 A C 2.185 179.801 177.584 0.054 0.000 1.175 61 A CA 1.917 54.003 52.037 0.082 0.000 0.628 61 A CB -0.873 18.154 19.000 0.046 0.000 0.814 61 A HN 0.415 nan 8.150 nan 0.000 0.444 62 E N -0.978 119.242 120.200 0.033 0.000 2.274 62 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 62 E C 0.265 176.882 176.600 0.029 0.000 0.996 62 E CA 0.608 57.017 56.400 0.015 0.000 0.840 62 E CB 0.079 29.772 29.700 -0.012 0.000 0.772 62 E HN 0.681 nan 8.360 nan 0.000 0.491 63 Q N -0.625 119.210 119.800 0.060 0.000 3.605 63 Q HA 0.144 4.484 4.340 -0.000 0.000 0.222 63 Q C -2.298 173.756 176.000 0.090 0.000 0.915 63 Q CA -1.352 54.489 55.803 0.063 0.000 0.731 63 Q CB 1.733 30.509 28.738 0.062 0.000 1.423 63 Q HN 0.113 nan 8.270 nan 0.000 0.446 64 P HA -0.175 nan 4.420 nan 0.000 0.229 64 P C 1.302 178.621 177.300 0.031 0.000 1.160 64 P CA 0.782 63.916 63.100 0.058 0.000 0.777 64 P CB 0.326 32.048 31.700 0.035 0.000 0.814 65 Q N 0.167 119.981 119.800 0.025 0.000 2.291 65 Q HA -0.114 4.226 4.340 -0.000 0.000 0.206 65 Q C 1.846 177.850 176.000 0.007 0.000 0.976 65 Q CA 1.289 57.094 55.803 0.004 0.000 0.875 65 Q CB -1.477 27.262 28.738 0.001 0.000 0.927 65 Q HN 0.305 nan 8.270 nan 0.000 0.450 66 L N 0.778 122.023 121.223 0.037 0.000 2.141 66 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 66 L C 2.425 179.290 176.870 -0.008 0.000 1.094 66 L CA 1.384 56.251 54.840 0.045 0.000 0.763 66 L CB -0.258 41.885 42.059 0.141 0.000 0.908 66 L HN 0.329 nan 8.230 nan 0.000 0.437 67 I N -4.170 116.379 120.570 -0.035 0.000 4.181 67 I HA 0.328 4.498 4.170 -0.000 0.000 0.331 67 I C 1.121 177.231 176.117 -0.011 0.000 1.312 67 I CA -0.437 60.822 61.300 -0.068 0.000 1.146 67 I CB -0.046 37.833 38.000 -0.202 0.000 1.074 67 I HN -0.077 nan 8.210 nan 0.000 0.402 68 A N 3.102 125.894 122.820 -0.045 0.000 2.531 68 A HA 0.343 4.663 4.320 -0.000 0.000 0.236 68 A C -2.273 175.162 177.584 -0.249 0.000 1.062 68 A CA -0.712 51.260 52.037 -0.108 0.000 0.760 68 A CB -0.859 18.090 19.000 -0.085 0.000 0.995 68 A HN 0.163 nan 8.150 nan 0.000 0.501 69 P HA 0.210 nan 4.420 nan 0.000 0.264 69 P C 1.143 178.141 177.300 -0.503 0.000 1.183 69 P CA 1.908 64.361 63.100 -1.079 0.000 0.763 69 P CB 0.572 31.743 31.700 -0.882 0.000 0.807 70 G N 1.642 110.217 108.800 -0.375 0.000 2.258 70 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.233 70 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.233 70 G C 0.631 175.504 174.900 -0.045 0.000 1.006 70 G CA -0.131 44.893 45.100 -0.127 0.000 0.620 70 G HN 0.894 nan 8.290 nan 0.000 0.511 71 G N -0.488 108.285 108.800 -0.046 0.000 2.572 71 G HA2 0.433 4.393 3.960 -0.000 0.000 0.261 71 G HA3 0.433 4.393 3.960 -0.000 0.000 0.261 71 G C 0.740 175.667 174.900 0.045 0.000 1.197 71 G CA 0.464 45.565 45.100 0.002 0.000 0.870 71 G HN 0.329 nan 8.290 nan 0.000 0.548 72 N N 0.177 118.895 118.700 0.030 0.000 2.519 72 N HA -0.068 4.672 4.740 -0.000 0.000 0.186 72 N C 1.598 177.127 175.510 0.032 0.000 1.062 72 N CA 0.708 53.777 53.050 0.032 0.000 0.910 72 N CB 0.040 38.533 38.487 0.011 0.000 0.958 72 N HN 0.443 nan 8.380 nan 0.000 0.445 73 A N -0.514 122.319 122.820 0.021 0.000 2.538 73 A HA 0.108 4.428 4.320 -0.000 0.000 0.269 73 A C -0.031 177.525 177.584 -0.046 0.000 1.231 73 A CA -0.558 51.456 52.037 -0.038 0.000 0.948 73 A CB -0.103 18.831 19.000 -0.109 0.000 1.110 73 A HN 0.393 nan 8.150 nan 0.000 0.529 74 Y N 1.073 121.310 120.300 -0.105 0.000 2.295 74 Y HA 0.450 5.000 4.550 -0.000 0.000 0.331 74 Y C 0.781 176.638 175.900 -0.072 0.000 1.311 74 Y CA 0.774 58.815 58.100 -0.098 0.000 1.430 74 Y CB 0.479 38.898 38.460 -0.070 0.000 1.339 74 Y HN 0.711 nan 8.280 nan 0.000 0.552 75 T N 1.233 115.206 114.554 -0.968 0.000 0.542 75 T HA -0.185 4.165 4.350 -0.000 0.000 0.774 75 T C 0.459 174.960 174.700 -0.331 0.000 0.992 75 T CA 0.419 62.097 62.100 -0.704 0.000 4.076 75 T CB -1.260 67.352 68.868 -0.428 0.000 2.303 75 T HN 0.946 nan 8.240 nan 0.000 0.398 76 S N 3.378 118.926 115.700 -0.253 0.000 2.356 76 S HA -0.140 4.330 4.470 -0.000 0.000 0.223 76 S C 1.849 176.388 174.600 -0.102 0.000 1.032 76 S CA 1.658 59.768 58.200 -0.150 0.000 1.005 76 S CB -0.716 62.417 63.200 -0.112 0.000 0.867 76 S HN 0.936 nan 8.310 nan 0.000 0.449 77 N N 1.319 119.964 118.700 -0.092 0.000 2.106 77 N HA -0.239 4.501 4.740 -0.000 0.000 0.200 77 N C 1.721 177.207 175.510 -0.040 0.000 1.014 77 N CA 2.013 55.030 53.050 -0.055 0.000 0.891 77 N CB -0.127 38.329 38.487 -0.052 0.000 1.069 77 N HN 0.344 nan 8.380 nan 0.000 0.490 78 R N -1.067 119.400 120.500 -0.055 0.000 2.062 78 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 78 R C 2.210 178.496 176.300 -0.023 0.000 1.125 78 R CA 1.233 57.318 56.100 -0.025 0.000 0.966 78 R CB -0.510 29.778 30.300 -0.020 0.000 0.861 78 R HN 0.335 nan 8.270 nan 0.000 0.433 79 M N 1.532 121.091 119.600 -0.068 0.000 2.088 79 M HA -0.223 4.257 4.480 -0.000 0.000 0.256 79 M C 2.166 178.466 176.300 -0.000 0.000 1.071 79 M CA 2.110 57.368 55.300 -0.070 0.000 1.097 79 M CB -0.549 31.978 32.600 -0.123 0.000 1.315 79 M HN 0.161 nan 8.290 nan 0.000 0.406 80 A N -0.386 122.429 122.820 -0.009 0.000 1.883 80 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 80 A C 2.432 180.038 177.584 0.036 0.000 1.186 80 A CA 2.603 54.648 52.037 0.014 0.000 0.624 80 A CB -1.630 17.370 19.000 0.000 0.000 0.822 80 A HN 0.739 nan 8.150 nan 0.000 0.444 81 A N -0.998 121.841 122.820 0.033 0.000 1.917 81 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 81 A C 2.468 180.102 177.584 0.083 0.000 1.182 81 A CA 2.009 54.078 52.037 0.055 0.000 0.633 81 A CB -1.512 17.521 19.000 0.054 0.000 0.819 81 A HN 0.931 nan 8.150 nan 0.000 0.448 82 C N -0.460 118.894 119.300 0.089 0.000 2.453 82 C HA -0.018 4.442 4.460 -0.000 0.000 0.277 82 C C 2.620 177.693 174.990 0.139 0.000 1.262 82 C CA 1.090 60.183 59.018 0.125 0.000 1.718 82 C CB -1.597 26.237 27.740 0.157 0.000 2.031 82 C HN 0.587 nan 8.230 nan 0.000 0.480 83 L N 0.562 121.869 121.223 0.139 0.000 2.043 83 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 83 L C 3.080 179.999 176.870 0.083 0.000 1.075 83 L CA 2.057 56.966 54.840 0.115 0.000 0.752 83 L CB -0.949 41.170 42.059 0.101 0.000 0.891 83 L HN 0.426 nan 8.230 nan 0.000 0.432 84 R N 0.272 120.816 120.500 0.075 0.000 2.096 84 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 84 R C 1.786 178.131 176.300 0.075 0.000 1.127 84 R CA 1.970 58.107 56.100 0.062 0.000 0.968 84 R CB -0.165 30.168 30.300 0.055 0.000 0.861 84 R HN 0.351 nan 8.270 nan 0.000 0.440 85 D N 0.102 120.564 120.400 0.103 0.000 2.117 85 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 85 D C 1.982 178.349 176.300 0.112 0.000 0.987 85 D CA 1.118 55.194 54.000 0.128 0.000 0.829 85 D CB -0.096 40.824 40.800 0.200 0.000 0.961 85 D HN 0.148 nan 8.370 nan 0.000 0.460 86 M N 0.402 120.061 119.600 0.097 0.000 2.073 86 M HA -0.166 4.314 4.480 -0.000 0.000 0.258 86 M C 2.180 178.518 176.300 0.064 0.000 1.070 86 M CA 1.359 56.706 55.300 0.079 0.000 1.103 86 M CB -0.923 31.712 32.600 0.058 0.000 1.321 86 M HN 0.167 nan 8.290 nan 0.000 0.405 87 E N 0.574 120.803 120.200 0.048 0.000 2.051 87 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 87 E C 2.067 178.663 176.600 -0.006 0.000 0.991 87 E CA 1.097 57.508 56.400 0.017 0.000 0.799 87 E CB -0.045 29.661 29.700 0.010 0.000 0.748 87 E HN 0.451 nan 8.360 nan 0.000 0.449 88 I N 0.927 121.513 120.570 0.028 0.000 2.091 88 I HA -0.353 3.817 4.170 -0.000 0.000 0.239 88 I C 2.534 178.706 176.117 0.091 0.000 1.061 88 I CA 1.333 62.669 61.300 0.061 0.000 1.317 88 I CB -0.340 37.742 38.000 0.137 0.000 1.031 88 I HN 0.198 nan 8.210 nan 0.000 0.401 89 I N 0.012 120.638 120.570 0.094 0.000 2.185 89 I HA -0.349 3.821 4.170 -0.000 0.000 0.246 89 I C 2.464 178.572 176.117 -0.015 0.000 1.088 89 I CA 1.496 62.839 61.300 0.072 0.000 1.347 89 I CB -0.402 37.647 38.000 0.081 0.000 1.041 89 I HN 0.281 nan 8.210 nan 0.000 0.415 90 L N 0.724 121.931 121.223 -0.026 0.000 2.027 90 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 90 L C 2.628 179.374 176.870 -0.206 0.000 1.074 90 L CA 1.741 56.534 54.840 -0.078 0.000 0.745 90 L CB -0.640 41.428 42.059 0.014 0.000 0.898 90 L HN 0.082 nan 8.230 nan 0.000 0.433 91 R N -1.769 118.571 120.500 -0.268 0.000 2.094 91 R HA -0.263 4.077 4.340 -0.000 0.000 0.239 91 R C 2.331 178.112 176.300 -0.865 0.000 1.137 91 R CA 2.384 58.148 56.100 -0.560 0.000 0.943 91 R CB -0.649 29.279 30.300 -0.620 0.000 0.850 91 R HN 0.425 nan 8.270 nan 0.000 0.433 92 Y N -0.222 119.784 120.300 -0.489 0.000 2.224 92 Y HA -0.203 4.347 4.550 -0.000 0.000 0.289 92 Y C 2.323 178.037 175.900 -0.310 0.000 1.146 92 Y CA 1.390 59.260 58.100 -0.384 0.000 1.182 92 Y CB -0.359 37.999 38.460 -0.170 0.000 0.983 92 Y HN -0.085 nan 8.280 nan 0.000 0.524 93 V N -0.201 119.587 119.914 -0.211 0.000 2.332 93 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 93 V C 2.524 178.494 176.094 -0.205 0.000 1.055 93 V CA 2.407 64.532 62.300 -0.291 0.000 1.038 93 V CB -1.289 30.165 31.823 -0.615 0.000 0.651 93 V HN 0.667 nan 8.190 nan 0.000 0.450 94 T N -2.148 112.272 114.554 -0.224 0.000 2.788 94 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 94 T C 1.845 176.568 174.700 0.038 0.000 1.044 94 T CA 1.630 63.676 62.100 -0.089 0.000 1.139 94 T CB -0.521 68.287 68.868 -0.100 0.000 0.867 94 T HN 0.400 nan 8.240 nan 0.000 0.454 95 Y N 2.390 122.636 120.300 -0.091 0.000 2.128 95 Y HA 0.156 4.706 4.550 -0.000 0.000 0.284 95 Y C 3.198 179.091 175.900 -0.011 0.000 1.154 95 Y CA 0.015 58.083 58.100 -0.052 0.000 1.149 95 Y CB -1.607 36.801 38.460 -0.086 0.000 0.976 95 Y HN 0.364 nan 8.280 nan 0.000 0.505 96 A N 0.138 122.960 122.820 0.003 0.000 1.869 96 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 96 A C 2.568 180.047 177.584 -0.175 0.000 1.203 96 A CA 2.700 54.535 52.037 -0.336 0.000 0.638 96 A CB -1.364 17.055 19.000 -0.967 0.000 0.831 96 A HN 0.235 nan 8.150 nan 0.000 0.450 97 V N -1.234 118.709 119.914 0.048 0.000 2.231 97 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 97 V C 2.303 178.523 176.094 0.211 0.000 1.054 97 V CA 2.458 64.924 62.300 0.278 0.000 1.015 97 V CB -1.050 30.929 31.823 0.260 0.000 0.638 97 V HN 0.637 nan 8.190 nan 0.000 0.444 98 F N 1.123 121.113 119.950 0.067 0.000 2.120 98 F HA -0.263 4.264 4.527 -0.000 0.000 0.300 98 F C 2.117 177.931 175.800 0.024 0.000 1.095 98 F CA 1.925 59.956 58.000 0.053 0.000 1.249 98 F CB -0.218 38.821 39.000 0.066 0.000 0.995 98 F HN 0.103 nan 8.300 nan 0.000 0.480 99 A N -0.484 122.416 122.820 0.134 0.000 2.195 99 A HA 0.348 4.668 4.320 -0.000 0.000 0.210 99 A C 1.689 179.235 177.584 -0.062 0.000 1.165 99 A CA 0.653 52.696 52.037 0.009 0.000 0.806 99 A CB -1.126 17.942 19.000 0.113 0.000 0.847 99 A HN 0.950 nan 8.150 nan 0.000 0.482 100 G N -0.579 108.216 108.800 -0.009 0.000 2.273 100 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.280 100 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.280 100 G C -0.299 174.634 174.900 0.055 0.000 1.047 100 G CA 0.695 45.809 45.100 0.023 0.000 0.869 100 G HN 0.747 nan 8.290 nan 0.000 0.502 101 D N -2.228 118.203 120.400 0.052 0.000 2.871 101 D HA 0.610 5.250 4.640 -0.000 0.000 0.209 101 D C 0.866 177.135 176.300 -0.051 0.000 1.292 101 D CA 0.421 54.458 54.000 0.062 0.000 0.869 101 D CB 0.459 41.310 40.800 0.085 0.000 1.663 101 D HN 0.534 nan 8.370 nan 0.000 0.557 102 A N 2.150 124.970 122.820 0.000 0.000 2.186 102 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 102 A C 2.026 179.584 177.584 -0.043 0.000 1.159 102 A CA 1.903 53.886 52.037 -0.090 0.000 0.680 102 A CB -0.694 18.371 19.000 0.109 0.000 0.787 102 A HN 0.608 nan 8.150 nan 0.000 0.467 103 S N 0.662 116.377 115.700 0.025 0.000 2.353 103 S HA -0.145 4.325 4.470 -0.000 0.000 0.222 103 S C 2.148 176.737 174.600 -0.019 0.000 1.035 103 S CA 1.483 59.697 58.200 0.023 0.000 1.025 103 S CB -1.060 62.179 63.200 0.065 0.000 0.902 103 S HN 1.086 nan 8.310 nan 0.000 0.440 104 A N 1.712 124.532 122.820 0.000 0.000 1.958 104 A HA -0.083 4.237 4.320 -0.000 0.000 0.221 104 A C 2.275 179.891 177.584 0.054 0.000 1.178 104 A CA 1.922 53.992 52.037 0.055 0.000 0.642 104 A CB -0.908 18.173 19.000 0.134 0.000 0.816 104 A HN 0.586 nan 8.150 nan 0.000 0.453 105 L N -0.775 120.452 121.223 0.006 0.000 2.068 105 L HA -0.031 4.309 4.340 -0.000 0.000 0.204 105 L C 2.221 179.027 176.870 -0.106 0.000 1.076 105 L CA 2.094 56.905 54.840 -0.048 0.000 0.753 105 L CB -0.563 41.452 42.059 -0.074 0.000 0.910 105 L HN 0.299 nan 8.230 nan 0.000 0.439 106 E N 0.229 120.389 120.200 -0.066 0.000 2.085 106 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 106 E C 1.826 178.374 176.600 -0.088 0.000 0.994 106 E CA 1.578 57.943 56.400 -0.058 0.000 0.801 106 E CB -0.270 29.420 29.700 -0.017 0.000 0.743 106 E HN 0.599 nan 8.360 nan 0.000 0.453 107 D N -0.004 120.339 120.400 -0.095 0.000 2.106 107 D HA -0.032 4.608 4.640 -0.000 0.000 0.203 107 D C 1.782 177.992 176.300 -0.151 0.000 0.977 107 D CA 0.827 54.764 54.000 -0.105 0.000 0.844 107 D CB -0.200 40.542 40.800 -0.096 0.000 1.002 107 D HN 0.086 nan 8.370 nan 0.000 0.461 108 R N -0.653 119.723 120.500 -0.207 0.000 2.317 108 R HA 0.200 4.540 4.340 -0.000 0.000 0.208 108 R C 1.191 177.178 176.300 -0.520 0.000 0.914 108 R CA 0.032 55.959 56.100 -0.288 0.000 1.060 108 R CB 0.404 30.589 30.300 -0.192 0.000 1.015 108 R HN 0.229 nan 8.270 nan 0.000 0.498 109 C N -1.350 117.655 119.300 -0.491 0.000 3.108 109 C HA 0.235 4.695 4.460 -0.000 0.000 0.459 109 C C 1.890 176.718 174.990 -0.270 0.000 1.439 109 C CA -0.219 58.489 59.018 -0.517 0.000 2.376 109 C CB -0.264 26.983 27.740 -0.822 0.000 2.844 109 C HN 0.339 nan 8.230 nan 0.000 0.516 110 L N 1.987 123.094 121.223 -0.195 0.000 2.156 110 L HA 0.075 4.415 4.340 -0.000 0.000 0.208 110 L C 0.674 177.479 176.870 -0.108 0.000 1.095 110 L CA 0.859 55.628 54.840 -0.118 0.000 0.770 110 L CB -0.839 41.181 42.059 -0.066 0.000 0.914 110 L HN 0.474 nan 8.230 nan 0.000 0.439 111 N N 0.851 119.484 118.700 -0.112 0.000 2.438 111 N HA 0.153 4.893 4.740 -0.000 0.000 0.267 111 N C 0.994 176.447 175.510 -0.096 0.000 1.222 111 N CA 1.118 54.115 53.050 -0.087 0.000 0.930 111 N CB 0.732 39.171 38.487 -0.080 0.000 1.083 111 N HN 0.317 nan 8.380 nan 0.000 0.476 112 G N 2.761 111.514 108.800 -0.078 0.000 2.184 112 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.264 112 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.264 112 G C 0.796 175.624 174.900 -0.120 0.000 0.975 112 G CA 0.487 45.538 45.100 -0.081 0.000 0.642 112 G HN 0.585 nan 8.290 nan 0.000 0.536 113 L N 1.143 122.273 121.223 -0.156 0.000 2.046 113 L HA 0.132 4.472 4.340 -0.000 0.000 0.208 113 L C 2.741 179.467 176.870 -0.241 0.000 1.077 113 L CA 3.010 57.689 54.840 -0.268 0.000 0.747 113 L CB -0.566 41.329 42.059 -0.275 0.000 0.896 113 L HN 0.475 nan 8.230 nan 0.000 0.432 114 R N -0.350 120.097 120.500 -0.088 0.000 2.105 114 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 114 R C 1.903 178.215 176.300 0.020 0.000 1.135 114 R CA 1.809 57.916 56.100 0.012 0.000 0.967 114 R CB -0.289 30.029 30.300 0.030 0.000 0.861 114 R HN 0.617 nan 8.270 nan 0.000 0.442 115 E N -0.491 119.696 120.200 -0.022 0.000 2.230 115 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 115 E C 1.674 178.267 176.600 -0.012 0.000 0.987 115 E CA 1.192 57.589 56.400 -0.005 0.000 0.841 115 E CB -0.383 29.311 29.700 -0.011 0.000 0.783 115 E HN 0.279 nan 8.360 nan 0.000 0.481 116 T N 1.210 115.720 114.554 -0.073 0.000 2.708 116 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 116 T C 1.542 176.255 174.700 0.023 0.000 1.037 116 T CA 1.325 63.379 62.100 -0.076 0.000 1.146 116 T CB -0.375 68.384 68.868 -0.182 0.000 0.865 116 T HN 0.108 nan 8.240 nan 0.000 0.435 117 Y N 1.552 121.857 120.300 0.008 0.000 2.070 117 Y HA -0.119 4.431 4.550 -0.000 0.000 0.280 117 Y C 3.089 178.997 175.900 0.013 0.000 1.148 117 Y CA 0.427 58.535 58.100 0.013 0.000 1.125 117 Y CB -1.377 37.092 38.460 0.016 0.000 0.975 117 Y HN 0.146 nan 8.280 nan 0.000 0.492 118 S N -0.284 115.523 115.700 0.177 0.000 2.378 118 S HA -0.340 4.130 4.470 -0.000 0.000 0.229 118 S C 2.300 176.945 174.600 0.074 0.000 1.052 118 S CA 1.898 60.157 58.200 0.099 0.000 1.084 118 S CB -0.740 62.500 63.200 0.067 0.000 0.950 118 S HN 0.506 nan 8.310 nan 0.000 0.440 119 A N 0.403 123.261 122.820 0.063 0.000 1.972 119 A HA 0.073 4.393 4.320 -0.000 0.000 0.219 119 A C 2.192 179.808 177.584 0.053 0.000 1.169 119 A CA 1.336 53.401 52.037 0.045 0.000 0.635 119 A CB -0.541 18.477 19.000 0.030 0.000 0.810 119 A HN 0.583 nan 8.150 nan 0.000 0.446 120 L N -1.970 119.300 121.223 0.080 0.000 2.209 120 L HA 0.162 4.502 4.340 -0.000 0.000 0.207 120 L C 1.761 178.673 176.870 0.070 0.000 1.094 120 L CA 0.801 55.689 54.840 0.081 0.000 0.790 120 L CB -0.083 42.050 42.059 0.125 0.000 0.932 120 L HN 0.591 nan 8.230 nan 0.000 0.447 121 G N -0.168 108.676 108.800 0.073 0.000 2.134 121 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.209 121 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.209 121 G C 0.208 175.126 174.900 0.030 0.000 0.993 121 G CA 0.042 45.169 45.100 0.046 0.000 0.669 121 G HN 0.211 nan 8.290 nan 0.000 0.519 122 T N 3.218 117.793 114.554 0.036 0.000 2.832 122 T HA 0.510 4.859 4.350 -0.000 0.000 0.296 122 T C -1.981 172.646 174.700 -0.121 0.000 0.968 122 T CA -0.529 61.526 62.100 -0.074 0.000 1.107 122 T CB 1.866 70.626 68.868 -0.180 0.000 0.916 122 T HN 0.207 nan 8.240 nan 0.000 0.517 123 P HA 0.212 nan 4.420 nan 0.000 0.280 123 P C 1.051 178.259 177.300 -0.152 0.000 1.300 123 P CA -0.253 62.792 63.100 -0.092 0.000 0.785 123 P CB 0.880 32.548 31.700 -0.053 0.000 0.874 124 G N 3.737 112.484 108.800 -0.089 0.000 2.433 124 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 124 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 124 G C 1.576 176.457 174.900 -0.032 0.000 1.186 124 G CA 1.048 46.117 45.100 -0.052 0.000 0.779 124 G HN 0.534 nan 8.290 nan 0.000 0.543 125 S N 0.799 116.492 115.700 -0.012 0.000 2.407 125 S HA -0.176 4.294 4.470 -0.000 0.000 0.235 125 S C 2.402 176.993 174.600 -0.015 0.000 1.036 125 S CA 1.951 60.149 58.200 -0.003 0.000 1.013 125 S CB -0.495 62.705 63.200 0.001 0.000 0.820 125 S HN 0.280 nan 8.310 nan 0.000 0.476 126 S N 1.413 117.092 115.700 -0.036 0.000 2.357 126 S HA 0.007 4.477 4.470 -0.000 0.000 0.221 126 S C 2.040 176.611 174.600 -0.049 0.000 1.031 126 S CA 1.095 59.272 58.200 -0.038 0.000 0.982 126 S CB -0.638 62.542 63.200 -0.033 0.000 0.853 126 S HN 0.428 nan 8.310 nan 0.000 0.458 127 V N 2.506 122.371 119.914 -0.082 0.000 2.255 127 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 127 V C 2.725 178.826 176.094 0.011 0.000 1.051 127 V CA 1.803 64.071 62.300 -0.053 0.000 1.018 127 V CB -1.399 30.364 31.823 -0.099 0.000 0.641 127 V HN 0.540 nan 8.190 nan 0.000 0.445 128 A N -0.157 122.677 122.820 0.023 0.000 1.884 128 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 128 A C 2.417 180.014 177.584 0.022 0.000 1.197 128 A CA 2.624 54.685 52.037 0.041 0.000 0.637 128 A CB -0.964 18.058 19.000 0.037 0.000 0.827 128 A HN 0.346 nan 8.150 nan 0.000 0.450 129 V N -0.163 119.749 119.914 -0.003 0.000 2.255 129 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 129 V C 2.859 178.933 176.094 -0.034 0.000 1.051 129 V CA 2.147 64.436 62.300 -0.020 0.000 1.018 129 V CB -1.622 30.183 31.823 -0.031 0.000 0.641 129 V HN 0.665 nan 8.190 nan 0.000 0.445 130 G N -0.209 108.563 108.800 -0.046 0.000 2.476 130 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 130 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 130 G C 1.693 176.591 174.900 -0.004 0.000 1.164 130 G CA 1.393 46.458 45.100 -0.058 0.000 0.768 130 G HN 0.378 nan 8.290 nan 0.000 0.560 131 V N 1.591 121.533 119.914 0.047 0.000 2.287 131 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 131 V C 3.160 179.310 176.094 0.094 0.000 1.053 131 V CA 2.166 64.542 62.300 0.126 0.000 1.027 131 V CB -1.139 30.779 31.823 0.158 0.000 0.646 131 V HN 0.473 nan 8.190 nan 0.000 0.447 132 G N -0.590 108.229 108.800 0.033 0.000 2.442 132 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 132 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 132 G C 1.677 176.523 174.900 -0.091 0.000 1.141 132 G CA 0.922 46.006 45.100 -0.027 0.000 0.763 132 G HN 0.485 nan 8.290 nan 0.000 0.554 133 K N -0.457 119.898 120.400 -0.075 0.000 2.025 133 K HA 0.089 4.409 4.320 -0.000 0.000 0.207 133 K C 2.640 179.163 176.600 -0.128 0.000 1.049 133 K CA 1.118 57.347 56.287 -0.096 0.000 0.933 133 K CB -0.224 32.224 32.500 -0.087 0.000 0.714 133 K HN 0.255 nan 8.250 nan 0.000 0.438 134 M N 1.066 120.605 119.600 -0.102 0.000 2.149 134 M HA -0.207 4.273 4.480 -0.000 0.000 0.261 134 M C 2.257 178.292 176.300 -0.442 0.000 1.064 134 M CA 1.479 56.709 55.300 -0.116 0.000 1.102 134 M CB -0.153 32.501 32.600 0.090 0.000 1.369 134 M HN 0.045 nan 8.290 nan 0.000 0.408 135 K N 0.685 120.678 120.400 -0.677 0.000 2.009 135 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 135 K C 1.782 178.013 176.600 -0.615 0.000 1.049 135 K CA 1.759 57.330 56.287 -1.192 0.000 0.929 135 K CB -0.184 31.928 32.500 -0.647 0.000 0.714 135 K HN 0.404 nan 8.250 nan 0.000 0.440 136 E N -0.484 119.514 120.200 -0.335 0.000 2.085 136 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 136 E C 1.829 178.330 176.600 -0.166 0.000 0.994 136 E CA 1.258 57.538 56.400 -0.200 0.000 0.801 136 E CB -0.056 29.563 29.700 -0.135 0.000 0.743 136 E HN 0.441 nan 8.360 nan 0.000 0.453 137 A N 0.851 123.573 122.820 -0.164 0.000 1.930 137 A HA 0.073 4.393 4.320 -0.000 0.000 0.215 137 A C 2.269 179.800 177.584 -0.089 0.000 1.176 137 A CA 1.220 53.195 52.037 -0.102 0.000 0.632 137 A CB -0.302 18.652 19.000 -0.078 0.000 0.819 137 A HN 0.294 nan 8.150 nan 0.000 0.445 138 A N 0.289 123.029 122.820 -0.134 0.000 1.845 138 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 138 A C 2.151 179.710 177.584 -0.042 0.000 1.195 138 A CA 1.487 53.494 52.037 -0.050 0.000 0.616 138 A CB -0.773 18.224 19.000 -0.006 0.000 0.832 138 A HN 0.448 nan 8.150 nan 0.000 0.443 139 L N -0.685 120.473 121.223 -0.108 0.000 1.963 139 L HA -0.305 4.035 4.340 -0.000 0.000 0.220 139 L C 3.154 180.001 176.870 -0.038 0.000 1.076 139 L CA 1.506 56.310 54.840 -0.060 0.000 0.772 139 L CB -0.872 41.133 42.059 -0.090 0.000 0.892 139 L HN 0.471 nan 8.230 nan 0.000 0.435 140 A N 0.197 122.986 122.820 -0.051 0.000 1.929 140 A HA -0.286 4.034 4.320 -0.000 0.000 0.221 140 A C 2.194 179.768 177.584 -0.017 0.000 1.211 140 A CA 2.355 54.373 52.037 -0.033 0.000 0.657 140 A CB -0.956 18.021 19.000 -0.038 0.000 0.827 140 A HN 0.459 nan 8.150 nan 0.000 0.462 141 I N -0.441 120.121 120.570 -0.013 0.000 2.315 141 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 141 I C 2.556 178.681 176.117 0.014 0.000 1.117 141 I CA 1.585 62.887 61.300 0.003 0.000 1.404 141 I CB -0.284 37.721 38.000 0.009 0.000 1.071 141 I HN 0.413 nan 8.210 nan 0.000 0.419 142 V N 0.157 120.083 119.914 0.020 0.000 2.407 142 V HA -0.122 3.998 4.120 -0.000 0.000 0.245 142 V C 1.870 177.975 176.094 0.018 0.000 1.041 142 V CA 1.741 64.058 62.300 0.029 0.000 1.040 142 V CB -0.637 31.213 31.823 0.046 0.000 0.671 142 V HN 0.379 nan 8.190 nan 0.000 0.455 143 N N 1.080 119.785 118.700 0.008 0.000 2.512 143 N HA -0.048 4.692 4.740 -0.000 0.000 0.183 143 N C 0.451 175.962 175.510 0.002 0.000 1.073 143 N CA 0.948 54.000 53.050 0.003 0.000 0.911 143 N CB -0.590 37.894 38.487 -0.004 0.000 0.964 143 N HN 0.734 nan 8.380 nan 0.000 0.447 144 D N 1.609 122.010 120.400 0.002 0.000 2.434 144 D HA 0.016 4.656 4.640 -0.000 0.000 0.252 144 D C -1.561 174.742 176.300 0.004 0.000 1.185 144 D CA -1.302 52.699 54.000 0.002 0.000 0.886 144 D CB 1.130 41.931 40.800 0.002 0.000 1.148 144 D HN 0.060 nan 8.370 nan 0.000 0.483 145 P HA 0.124 nan 4.420 nan 0.000 0.231 145 P C -0.226 177.077 177.300 0.005 0.000 1.168 145 P CA 0.049 63.151 63.100 0.004 0.000 0.779 145 P CB 0.096 31.797 31.700 0.002 0.000 0.844 146 A N 0.570 123.393 122.820 0.005 0.000 2.561 146 A HA 0.384 4.704 4.320 -0.000 0.000 0.234 146 A C 1.601 179.189 177.584 0.007 0.000 1.055 146 A CA 0.675 52.715 52.037 0.005 0.000 0.756 146 A CB -1.229 17.774 19.000 0.004 0.000 0.986 146 A HN 0.371 nan 8.150 nan 0.000 0.505 147 G N 0.591 109.396 108.800 0.007 0.000 2.203 147 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.263 147 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.263 147 G C 0.029 174.935 174.900 0.011 0.000 1.012 147 G CA 0.901 46.006 45.100 0.009 0.000 0.749 147 G HN 1.182 nan 8.290 nan 0.000 0.512 148 I N -0.642 119.934 120.570 0.010 0.000 2.894 148 I HA 0.378 4.548 4.170 -0.000 0.000 0.302 148 I C 0.337 176.460 176.117 0.010 0.000 1.188 148 I CA -0.887 60.421 61.300 0.012 0.000 1.014 148 I CB 1.846 39.854 38.000 0.014 0.000 1.242 148 I HN -0.000 nan 8.210 nan 0.000 0.430 149 T N 6.109 120.670 114.554 0.011 0.000 2.871 149 T HA 0.150 4.500 4.350 -0.000 0.000 0.296 149 T C -2.326 172.379 174.700 0.009 0.000 0.998 149 T CA -0.386 61.720 62.100 0.010 0.000 1.162 149 T CB -0.158 68.716 68.868 0.010 0.000 0.947 149 T HN 0.276 nan 8.240 nan 0.000 0.536 150 P HA 0.508 nan 4.420 nan 0.000 0.269 150 P C 0.228 177.532 177.300 0.006 0.000 1.209 150 P CA -0.085 63.018 63.100 0.006 0.000 0.776 150 P CB 0.666 32.368 31.700 0.004 0.000 0.876 151 G N 0.366 109.169 108.800 0.005 0.000 2.441 151 G HA2 0.368 4.328 3.960 -0.000 0.000 0.294 151 G HA3 0.368 4.328 3.960 -0.000 0.000 0.294 151 G C -2.066 172.836 174.900 0.004 0.000 1.393 151 G CA -0.610 44.493 45.100 0.005 0.000 0.796 151 G HN 0.506 nan 8.290 nan 0.000 0.494 152 D N -1.202 119.199 120.400 0.003 0.000 2.274 152 D HA 0.495 5.135 4.640 -0.000 0.000 0.239 152 D C 0.493 176.794 176.300 0.002 0.000 1.104 152 D CA -0.362 53.639 54.000 0.001 0.000 0.840 152 D CB 1.078 41.878 40.800 -0.001 0.000 1.100 152 D HN 0.333 nan 8.370 nan 0.000 0.477 153 C N 2.943 122.245 119.300 0.002 0.000 2.778 153 C HA 0.130 4.590 4.460 -0.000 0.000 0.294 153 C C 2.183 177.173 174.990 -0.001 0.000 1.331 153 C CA 0.135 59.155 59.018 0.004 0.000 1.741 153 C CB -1.642 26.103 27.740 0.009 0.000 2.106 153 C HN 0.800 nan 8.230 nan 0.000 0.603 154 S N 1.306 117.003 115.700 -0.004 0.000 2.406 154 S HA -0.065 4.405 4.470 -0.000 0.000 0.228 154 S C 1.961 176.553 174.600 -0.013 0.000 1.020 154 S CA 1.368 59.563 58.200 -0.008 0.000 0.965 154 S CB -0.197 62.998 63.200 -0.008 0.000 0.798 154 S HN 0.583 nan 8.310 nan 0.000 0.488 155 A N 1.870 124.682 122.820 -0.013 0.000 1.873 155 A HA 0.145 4.465 4.320 -0.000 0.000 0.215 155 A C 2.225 179.793 177.584 -0.027 0.000 1.186 155 A CA 1.437 53.462 52.037 -0.020 0.000 0.616 155 A CB -1.037 17.953 19.000 -0.018 0.000 0.823 155 A HN 0.518 nan 8.150 nan 0.000 0.442 156 L N 0.038 121.251 121.223 -0.016 0.000 2.013 156 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 156 L C 2.758 179.621 176.870 -0.012 0.000 1.073 156 L CA 2.337 57.171 54.840 -0.010 0.000 0.753 156 L CB -0.846 41.218 42.059 0.008 0.000 0.890 156 L HN 0.379 nan 8.230 nan 0.000 0.432 157 A N -1.999 120.818 122.820 -0.005 0.000 1.948 157 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 157 A C 2.539 180.111 177.584 -0.019 0.000 1.177 157 A CA 2.134 54.170 52.037 -0.001 0.000 0.636 157 A CB -1.094 17.904 19.000 -0.004 0.000 0.815 157 A HN 0.520 nan 8.150 nan 0.000 0.449 158 S N -1.128 114.551 115.700 -0.035 0.000 2.368 158 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 158 S C 2.040 176.582 174.600 -0.096 0.000 1.029 158 S CA 1.501 59.671 58.200 -0.050 0.000 0.988 158 S CB -0.276 62.898 63.200 -0.043 0.000 0.838 158 S HN 0.712 nan 8.310 nan 0.000 0.462 159 E N 0.324 120.442 120.200 -0.136 0.000 2.051 159 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 159 E C 1.977 178.297 176.600 -0.466 0.000 0.991 159 E CA 1.313 57.533 56.400 -0.299 0.000 0.799 159 E CB -0.202 29.356 29.700 -0.237 0.000 0.748 159 E HN 0.573 nan 8.360 nan 0.000 0.449 160 I N 1.003 121.463 120.570 -0.183 0.000 2.226 160 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 160 I C 2.605 178.796 176.117 0.123 0.000 1.100 160 I CA 0.971 62.274 61.300 0.005 0.000 1.374 160 I CB -0.364 37.730 38.000 0.156 0.000 1.057 160 I HN 0.185 nan 8.210 nan 0.000 0.413 161 A N 1.078 123.934 122.820 0.060 0.000 1.883 161 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 161 A C 2.460 180.096 177.584 0.087 0.000 1.186 161 A CA 2.022 54.117 52.037 0.097 0.000 0.624 161 A CB -1.529 17.479 19.000 0.014 0.000 0.822 161 A HN 0.461 nan 8.150 nan 0.000 0.444 162 G N -1.114 107.649 108.800 -0.061 0.000 2.491 162 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 162 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 162 G C 1.430 176.360 174.900 0.049 0.000 1.180 162 G CA 1.400 46.458 45.100 -0.070 0.000 0.774 162 G HN 0.503 nan 8.290 nan 0.000 0.562 163 Y N 0.271 120.612 120.300 0.068 0.000 2.070 163 Y HA -0.044 4.506 4.550 -0.000 0.000 0.280 163 Y C 2.650 178.547 175.900 -0.006 0.000 1.148 163 Y CA 0.579 58.680 58.100 0.001 0.000 1.125 163 Y CB -1.417 37.002 38.460 -0.068 0.000 0.975 163 Y HN 0.178 nan 8.280 nan 0.000 0.492 164 F N 0.587 120.640 119.950 0.172 0.000 2.087 164 F HA -0.274 4.253 4.527 -0.000 0.000 0.299 164 F C 2.225 178.069 175.800 0.074 0.000 1.100 164 F CA 1.976 60.035 58.000 0.099 0.000 1.226 164 F CB -0.692 38.344 39.000 0.060 0.000 0.983 164 F HN 0.048 nan 8.300 nan 0.000 0.479 165 D N -0.238 120.314 120.400 0.254 0.000 2.149 165 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 165 D C 2.340 178.710 176.300 0.117 0.000 0.990 165 D CA 1.245 55.334 54.000 0.148 0.000 0.839 165 D CB -0.328 40.530 40.800 0.097 0.000 0.948 165 D HN 0.384 nan 8.370 nan 0.000 0.460 166 R N 0.614 121.187 120.500 0.121 0.000 2.153 166 R HA 0.204 4.544 4.340 -0.000 0.000 0.218 166 R C 2.090 178.439 176.300 0.081 0.000 1.072 166 R CA 0.971 57.127 56.100 0.094 0.000 0.990 166 R CB -0.346 30.012 30.300 0.097 0.000 0.889 166 R HN 0.023 nan 8.270 nan 0.000 0.452 167 A N 2.292 125.165 122.820 0.089 0.000 1.865 167 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 167 A C 2.602 180.242 177.584 0.093 0.000 1.191 167 A CA 2.021 54.102 52.037 0.073 0.000 0.623 167 A CB -0.922 18.116 19.000 0.065 0.000 0.826 167 A HN 0.505 nan 8.150 nan 0.000 0.444 168 A N -0.185 122.703 122.820 0.115 0.000 1.873 168 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 168 A C 2.556 180.188 177.584 0.080 0.000 1.193 168 A CA 2.658 54.755 52.037 0.100 0.000 0.629 168 A CB -1.260 17.799 19.000 0.098 0.000 0.826 168 A HN 1.274 nan 8.150 nan 0.000 0.447 169 A N -0.407 122.456 122.820 0.072 0.000 1.978 169 A HA 0.134 4.454 4.320 -0.000 0.000 0.220 169 A C 2.298 179.915 177.584 0.055 0.000 1.170 169 A CA 2.016 54.087 52.037 0.057 0.000 0.636 169 A CB -0.861 18.171 19.000 0.052 0.000 0.810 169 A HN 1.223 nan 8.150 nan 0.000 0.448 170 A N -0.507 122.347 122.820 0.057 0.000 2.235 170 A HA 0.280 4.600 4.320 -0.000 0.000 0.208 170 A C 1.483 179.103 177.584 0.061 0.000 1.172 170 A CA 1.320 53.383 52.037 0.045 0.000 0.786 170 A CB -0.577 18.439 19.000 0.027 0.000 0.804 170 A HN 1.228 nan 8.150 nan 0.000 0.479 171 V N -4.159 115.809 119.914 0.090 0.000 3.252 171 V HA 0.325 4.445 4.120 -0.000 0.000 0.320 171 V C 0.236 176.395 176.094 0.108 0.000 1.459 171 V CA 0.131 62.515 62.300 0.140 0.000 1.095 171 V CB -0.530 31.436 31.823 0.239 0.000 0.997 171 V HN 0.176 nan 8.190 nan 0.000 0.469 172 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 58.230 58.200 0.051 0.000 1.107 172 S CB 0.000 63.224 63.200 0.040 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517