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 1a79_1_A DATA FIRST_RESID 9 DATA SEQUENCE KITGLLDGDR VIVFDKNGIS KLSARHYGNV EGNFLSLSLV EALYLINLGW DATA SEQUENCE LEVKYKDNKP LSFEELYEYA RNVEERLCLK YLVYKDLRTR GYIVKTGLKY DATA SEQUENCE GADFRLYERG ANIDKEHSVY LVKVFPEDSS FLLSELTGFV RVAHSVRKKL DATA SEQUENCE LIAIVDADGD IVYYNMTYVK P 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.613 176.600 0.021 0.000 0.988 9 K CA 0.000 56.290 56.287 0.005 0.000 0.838 9 K CB 0.000 32.512 32.500 0.020 0.000 1.064 10 I N 2.784 123.372 120.570 0.029 0.000 2.752 10 I HA -0.012 4.159 4.170 0.001 0.000 0.289 10 I C 0.813 176.962 176.117 0.054 0.000 1.197 10 I CA 0.622 61.949 61.300 0.046 0.000 1.432 10 I CB 0.763 38.802 38.000 0.065 0.000 1.359 10 I HN 0.569 nan 8.210 nan 0.000 0.571 11 T N 4.431 119.016 114.554 0.052 0.000 2.859 11 T HA 0.722 5.073 4.350 0.001 0.000 0.281 11 T C -0.130 174.600 174.700 0.050 0.000 1.005 11 T CA -0.492 61.638 62.100 0.049 0.000 1.025 11 T CB 1.410 70.307 68.868 0.047 0.000 0.977 11 T HN 0.789 nan 8.240 nan 0.000 0.458 12 G N 2.884 111.703 108.800 0.031 0.000 2.600 12 G HA2 0.649 4.610 3.960 0.001 0.000 0.303 12 G HA3 0.649 4.610 3.960 0.001 0.000 0.303 12 G C -1.576 173.330 174.900 0.010 0.000 1.253 12 G CA -0.727 44.379 45.100 0.010 0.000 0.974 12 G HN 0.667 nan 8.290 nan 0.000 0.483 13 L N 1.515 122.733 121.223 -0.009 0.000 2.295 13 L HA 0.367 4.707 4.340 0.001 0.000 0.281 13 L C -0.297 176.564 176.870 -0.016 0.000 1.018 13 L CA -0.874 53.975 54.840 0.014 0.000 0.841 13 L CB 0.976 43.070 42.059 0.058 0.000 1.218 13 L HN 0.457 nan 8.230 nan 0.000 0.424 14 L N 5.179 126.400 121.223 -0.003 0.000 2.477 14 L HA 0.220 4.561 4.340 0.001 0.000 0.272 14 L C -0.277 176.633 176.870 0.066 0.000 1.157 14 L CA 0.721 55.523 54.840 -0.064 0.000 0.889 14 L CB 0.129 42.003 42.059 -0.309 0.000 1.158 14 L HN 0.517 nan 8.230 nan 0.000 0.473 15 D N 4.515 124.930 120.400 0.025 0.000 2.358 15 D HA 0.482 5.122 4.640 0.001 0.000 0.253 15 D C 0.621 176.976 176.300 0.091 0.000 1.288 15 D CA 0.648 54.696 54.000 0.080 0.000 0.950 15 D CB 0.942 41.746 40.800 0.007 0.000 1.197 15 D HN 0.841 nan 8.370 nan 0.000 0.550 16 G N 4.853 113.762 108.800 0.181 0.000 2.620 16 G HA2 -0.382 3.579 3.960 0.001 0.000 0.315 16 G HA3 -0.382 3.579 3.960 0.001 0.000 0.315 16 G C 0.741 175.737 174.900 0.161 0.000 1.179 16 G CA 0.676 45.886 45.100 0.185 0.000 0.971 16 G HN 0.533 nan 8.290 nan 0.000 0.544 17 D N 1.584 122.023 120.400 0.065 0.000 2.340 17 D HA 0.395 5.036 4.640 0.001 0.000 0.217 17 D C 1.265 177.576 176.300 0.018 0.000 1.081 17 D CA 0.326 54.340 54.000 0.024 0.000 0.842 17 D CB 0.231 41.026 40.800 -0.009 0.000 0.934 17 D HN 0.394 nan 8.370 nan 0.000 0.511 18 R N -0.825 119.686 120.500 0.017 0.000 2.817 18 R HA 0.619 4.959 4.340 0.001 0.000 0.268 18 R C -1.509 174.765 176.300 -0.043 0.000 1.027 18 R CA -0.946 55.148 56.100 -0.011 0.000 0.928 18 R CB 2.263 32.558 30.300 -0.009 0.000 1.228 18 R HN -0.216 nan 8.270 nan 0.000 0.469 19 V N 3.130 123.008 119.914 -0.060 0.000 2.448 19 V HA 0.422 4.542 4.120 0.001 0.000 0.295 19 V C -0.248 175.760 176.094 -0.143 0.000 1.025 19 V CA -0.830 61.418 62.300 -0.088 0.000 0.859 19 V CB 1.727 33.512 31.823 -0.063 0.000 0.988 19 V HN 0.484 nan 8.190 nan 0.000 0.431 20 I N 5.198 125.627 120.570 -0.235 0.000 2.353 20 I HA 0.454 4.624 4.170 0.001 0.000 0.293 20 I C -0.114 175.795 176.117 -0.346 0.000 0.992 20 I CA -0.547 60.474 61.300 -0.465 0.000 1.268 20 I CB 1.388 38.922 38.000 -0.776 0.000 1.387 20 I HN 0.223 nan 8.210 nan 0.000 0.478 21 V N 6.833 126.555 119.914 -0.320 0.000 2.409 21 V HA 0.292 4.413 4.120 0.001 0.000 0.291 21 V C 0.224 176.218 176.094 -0.167 0.000 1.020 21 V CA -0.159 62.063 62.300 -0.131 0.000 0.848 21 V CB 1.607 33.427 31.823 -0.005 0.000 0.990 21 V HN 0.557 nan 8.190 nan 0.000 0.430 22 F N 0.731 120.732 119.950 0.086 0.000 2.559 22 F HA 0.174 4.702 4.527 0.001 0.000 0.286 22 F C 1.409 177.261 175.800 0.086 0.000 1.108 22 F CA -0.274 57.795 58.000 0.115 0.000 1.436 22 F CB 0.166 39.219 39.000 0.087 0.000 1.130 22 F HN 0.601 nan 8.300 nan 0.000 0.584 23 D N 1.468 122.007 120.400 0.231 0.000 2.554 23 D HA -0.115 4.526 4.640 0.001 0.000 0.251 23 D C 1.276 177.645 176.300 0.115 0.000 1.213 23 D CA 0.413 54.498 54.000 0.142 0.000 0.900 23 D CB 0.706 41.564 40.800 0.097 0.000 1.135 23 D HN 0.003 nan 8.370 nan 0.000 0.522 24 K N 3.057 123.520 120.400 0.104 0.000 2.173 24 K HA -0.225 4.096 4.320 0.001 0.000 0.207 24 K C 1.403 178.037 176.600 0.057 0.000 1.046 24 K CA 1.753 58.089 56.287 0.080 0.000 0.929 24 K CB -0.011 32.529 32.500 0.065 0.000 0.720 24 K HN 0.531 nan 8.250 nan 0.000 0.453 25 N N -1.419 117.308 118.700 0.045 0.000 2.135 25 N HA -0.064 4.677 4.740 0.001 0.000 0.186 25 N C 1.783 177.309 175.510 0.027 0.000 1.027 25 N CA 0.990 54.055 53.050 0.025 0.000 0.849 25 N CB -0.163 38.330 38.487 0.009 0.000 1.002 25 N HN 0.285 nan 8.380 nan 0.000 0.425 26 G N 1.135 109.957 108.800 0.038 0.000 2.475 26 G HA2 -0.224 3.737 3.960 0.001 0.000 0.220 26 G HA3 -0.224 3.737 3.960 0.001 0.000 0.220 26 G C 1.392 176.336 174.900 0.074 0.000 1.125 26 G CA 0.595 45.724 45.100 0.048 0.000 0.755 26 G HN 0.246 nan 8.290 nan 0.000 0.565 27 I N 1.282 121.897 120.570 0.075 0.000 2.454 27 I HA -0.159 4.011 4.170 0.001 0.000 0.254 27 I C 2.782 178.943 176.117 0.073 0.000 1.156 27 I CA 1.118 62.468 61.300 0.082 0.000 1.433 27 I CB -0.051 37.996 38.000 0.078 0.000 1.082 27 I HN 0.140 nan 8.210 nan 0.000 0.432 28 S N 0.527 116.259 115.700 0.053 0.000 2.371 28 S HA -0.067 4.403 4.470 0.001 0.000 0.221 28 S C 1.901 176.528 174.600 0.045 0.000 1.036 28 S CA 0.641 58.864 58.200 0.037 0.000 0.965 28 S CB -0.148 63.063 63.200 0.019 0.000 0.845 28 S HN 0.238 nan 8.310 nan 0.000 0.475 29 K N 1.851 122.276 120.400 0.041 0.000 1.991 29 K HA 0.044 4.365 4.320 0.001 0.000 0.212 29 K C 2.002 178.710 176.600 0.180 0.000 1.049 29 K CA 1.184 57.496 56.287 0.042 0.000 0.932 29 K CB -0.707 31.765 32.500 -0.046 0.000 0.717 29 K HN 0.235 nan 8.250 nan 0.000 0.441 30 L N -0.056 121.309 121.223 0.236 0.000 2.017 30 L HA -0.197 4.143 4.340 0.001 0.000 0.208 30 L C 2.456 179.519 176.870 0.322 0.000 1.073 30 L CA 1.203 56.281 54.840 0.397 0.000 0.745 30 L CB -0.577 41.668 42.059 0.309 0.000 0.894 30 L HN 0.182 nan 8.230 nan 0.000 0.432 31 S N -0.508 115.294 115.700 0.170 0.000 2.399 31 S HA -0.162 4.308 4.470 0.001 0.000 0.231 31 S C 2.127 176.705 174.600 -0.036 0.000 1.022 31 S CA 1.145 59.392 58.200 0.078 0.000 0.983 31 S CB -0.129 63.101 63.200 0.050 0.000 0.803 31 S HN 0.472 nan 8.310 nan 0.000 0.480 32 A N 2.294 125.112 122.820 -0.003 0.000 1.865 32 A HA -0.131 4.190 4.320 0.001 0.000 0.217 32 A C 1.870 179.356 177.584 -0.164 0.000 1.191 32 A CA 1.272 53.264 52.037 -0.075 0.000 0.623 32 A CB -0.436 18.568 19.000 0.007 0.000 0.826 32 A HN 0.572 nan 8.150 nan 0.000 0.444 33 R N -1.351 119.163 120.500 0.023 0.000 2.363 33 R HA 0.158 4.499 4.340 0.001 0.000 0.236 33 R C -0.422 175.754 176.300 -0.207 0.000 0.966 33 R CA 0.525 56.619 56.100 -0.010 0.000 1.100 33 R CB -0.666 29.825 30.300 0.317 0.000 1.125 33 R HN 0.766 nan 8.270 nan 0.000 0.514 34 H N -1.504 117.511 119.070 -0.090 0.000 2.992 34 H HA -0.179 4.377 4.556 0.001 0.000 0.266 34 H C -0.917 174.336 175.328 -0.125 0.000 1.200 34 H CA 0.539 56.511 56.048 -0.127 0.000 1.135 34 H CB -2.074 27.578 29.762 -0.183 0.000 1.282 34 H HN 0.293 nan 8.280 nan 0.000 0.351 35 Y N 0.750 121.179 120.300 0.215 0.000 2.310 35 Y HA 0.458 5.008 4.550 0.001 0.000 0.326 35 Y C 1.512 177.509 175.900 0.162 0.000 1.151 35 Y CA 0.537 58.760 58.100 0.205 0.000 1.195 35 Y CB 1.333 39.926 38.460 0.222 0.000 1.210 35 Y HN 0.451 nan 8.280 nan 0.000 0.483 36 G N 2.421 111.400 108.800 0.300 0.000 2.804 36 G HA2 -0.320 3.641 3.960 0.001 0.000 0.230 36 G HA3 -0.320 3.641 3.960 0.001 0.000 0.230 36 G C -0.927 174.069 174.900 0.160 0.000 1.386 36 G CA -0.346 44.875 45.100 0.202 0.000 0.875 36 G HN 0.897 nan 8.290 nan 0.000 0.557 37 N N -1.385 117.397 118.700 0.137 0.000 2.399 37 N HA 0.517 5.257 4.740 0.001 0.000 0.280 37 N C -0.309 175.260 175.510 0.098 0.000 1.008 37 N CA -0.716 52.400 53.050 0.110 0.000 0.894 37 N CB 1.747 40.295 38.487 0.103 0.000 1.273 37 N HN 0.549 nan 8.380 nan 0.000 0.486 38 V N 3.924 123.874 119.914 0.061 0.000 2.356 38 V HA 0.049 4.169 4.120 0.001 0.000 0.258 38 V C 1.423 177.481 176.094 -0.061 0.000 1.065 38 V CA -0.134 62.177 62.300 0.019 0.000 0.935 38 V CB 0.783 32.617 31.823 0.019 0.000 1.061 38 V HN 0.822 nan 8.190 nan 0.000 0.484 39 E N 3.558 123.649 120.200 -0.183 0.000 2.208 39 E HA -0.036 4.314 4.350 0.001 0.000 0.193 39 E C 1.516 177.933 176.600 -0.304 0.000 0.988 39 E CA 1.397 57.588 56.400 -0.349 0.000 0.828 39 E CB 0.446 29.602 29.700 -0.906 0.000 0.763 39 E HN 0.924 nan 8.360 nan 0.000 0.478 40 G N 0.427 109.072 108.800 -0.258 0.000 3.151 40 G HA2 -0.263 3.697 3.960 0.001 0.000 0.197 40 G HA3 -0.263 3.697 3.960 0.001 0.000 0.197 40 G C 1.102 175.930 174.900 -0.120 0.000 1.682 40 G CA 0.155 45.168 45.100 -0.146 0.000 1.205 40 G HN 0.298 nan 8.290 nan 0.000 0.510 41 N N 1.009 119.587 118.700 -0.203 0.000 2.512 41 N HA 0.385 5.125 4.740 0.001 0.000 0.183 41 N C 0.295 175.898 175.510 0.154 0.000 1.073 41 N CA 1.672 54.719 53.050 -0.005 0.000 0.911 41 N CB 0.000 38.513 38.487 0.044 0.000 0.964 41 N HN 0.808 nan 8.380 nan 0.000 0.447 42 F N -2.745 117.200 119.950 -0.008 0.000 2.900 42 F HA 0.453 4.980 4.527 0.001 0.000 0.321 42 F C -1.989 173.730 175.800 -0.136 0.000 1.160 42 F CA -1.808 56.080 58.000 -0.188 0.000 0.890 42 F CB 0.742 39.333 39.000 -0.682 0.000 1.334 42 F HN -0.264 nan 8.300 nan 0.000 0.459 43 L N 2.393 123.794 121.223 0.297 0.000 2.365 43 L HA 0.856 5.196 4.340 0.001 0.000 0.273 43 L C -0.865 176.127 176.870 0.204 0.000 1.000 43 L CA -0.440 54.535 54.840 0.225 0.000 0.819 43 L CB 1.904 44.038 42.059 0.124 0.000 1.284 43 L HN 1.017 nan 8.230 nan 0.000 0.418 44 S N 4.905 120.732 115.700 0.212 0.000 2.482 44 S HA 0.767 5.237 4.470 0.001 0.000 0.303 44 S C -0.757 173.893 174.600 0.083 0.000 1.091 44 S CA -0.829 57.420 58.200 0.082 0.000 1.057 44 S CB 1.609 64.873 63.200 0.107 0.000 1.031 44 S HN 0.592 nan 8.310 nan 0.000 0.485 45 L N 2.398 123.645 121.223 0.041 0.000 2.322 45 L HA 0.657 4.997 4.340 0.001 0.000 0.269 45 L C 0.703 177.591 176.870 0.029 0.000 1.012 45 L CA -0.875 54.001 54.840 0.060 0.000 0.815 45 L CB 2.120 44.212 42.059 0.054 0.000 1.295 45 L HN 0.946 nan 8.230 nan 0.000 0.438 46 S N 0.172 115.889 115.700 0.029 0.000 2.645 46 S HA 0.272 4.742 4.470 0.001 0.000 0.266 46 S C 0.831 175.415 174.600 -0.028 0.000 1.258 46 S CA -0.625 57.576 58.200 0.002 0.000 0.990 46 S CB 1.012 64.212 63.200 0.001 0.000 0.967 46 S HN 0.459 nan 8.310 nan 0.000 0.556 47 L N 1.671 122.870 121.223 -0.041 0.000 2.083 47 L HA 0.000 4.341 4.340 0.001 0.000 0.209 47 L C 2.629 179.447 176.870 -0.086 0.000 1.083 47 L CA 1.233 56.034 54.840 -0.066 0.000 0.752 47 L CB -1.042 40.972 42.059 -0.075 0.000 0.899 47 L HN 0.746 nan 8.230 nan 0.000 0.433 48 V N -1.015 118.853 119.914 -0.076 0.000 2.427 48 V HA -0.245 3.875 4.120 0.001 0.000 0.248 48 V C 2.422 178.441 176.094 -0.126 0.000 1.051 48 V CA 1.391 63.660 62.300 -0.052 0.000 1.048 48 V CB -0.245 31.537 31.823 -0.068 0.000 0.666 48 V HN 0.471 nan 8.190 nan 0.000 0.456 49 E N -0.142 119.945 120.200 -0.189 0.000 2.072 49 E HA -0.164 4.187 4.350 0.001 0.000 0.191 49 E C 2.332 178.962 176.600 0.051 0.000 0.985 49 E CA 1.211 57.551 56.400 -0.101 0.000 0.801 49 E CB -0.269 29.445 29.700 0.023 0.000 0.750 49 E HN 0.597 nan 8.360 nan 0.000 0.452 50 A N 1.088 123.911 122.820 0.006 0.000 1.877 50 A HA -0.186 4.134 4.320 0.001 0.000 0.216 50 A C 2.070 179.654 177.584 -0.000 0.000 1.186 50 A CA 1.024 53.057 52.037 -0.007 0.000 0.620 50 A CB -0.541 18.431 19.000 -0.047 0.000 0.822 50 A HN 0.154 nan 8.150 nan 0.000 0.443 51 L N -1.623 119.573 121.223 -0.046 0.000 2.042 51 L HA -0.178 4.163 4.340 0.001 0.000 0.210 51 L C 2.364 179.402 176.870 0.280 0.000 1.076 51 L CA 2.062 56.809 54.840 -0.155 0.000 0.749 51 L CB -1.558 40.219 42.059 -0.471 0.000 0.893 51 L HN 0.633 nan 8.230 nan 0.000 0.432 52 Y N -0.318 120.169 120.300 0.311 0.000 2.145 52 Y HA -0.212 4.338 4.550 0.001 0.000 0.286 52 Y C 2.438 178.399 175.900 0.102 0.000 1.145 52 Y CA 1.551 59.874 58.100 0.372 0.000 1.148 52 Y CB -0.269 38.387 38.460 0.326 0.000 0.981 52 Y HN 0.094 nan 8.280 nan 0.000 0.507 53 L N -0.465 120.717 121.223 -0.068 0.000 2.141 53 L HA -0.209 4.132 4.340 0.001 0.000 0.209 53 L C 2.399 179.198 176.870 -0.117 0.000 1.094 53 L CA 1.017 55.682 54.840 -0.292 0.000 0.763 53 L CB -0.448 41.497 42.059 -0.189 0.000 0.908 53 L HN 0.297 nan 8.230 nan 0.000 0.437 54 I N 0.275 120.862 120.570 0.028 0.000 2.202 54 I HA -0.319 3.851 4.170 0.001 0.000 0.242 54 I C 2.311 178.494 176.117 0.111 0.000 1.091 54 I CA 1.812 63.176 61.300 0.106 0.000 1.368 54 I CB -0.388 37.719 38.000 0.178 0.000 1.058 54 I HN 0.424 nan 8.210 nan 0.000 0.410 55 N N 1.335 120.133 118.700 0.162 0.000 2.205 55 N HA -0.189 4.552 4.740 0.001 0.000 0.186 55 N C 1.877 177.300 175.510 -0.145 0.000 1.015 55 N CA 1.162 54.221 53.050 0.014 0.000 0.862 55 N CB -0.106 38.466 38.487 0.141 0.000 0.986 55 N HN 0.289 nan 8.380 nan 0.000 0.429 56 L N -1.269 119.778 121.223 -0.293 0.000 2.240 56 L HA 0.115 4.455 4.340 0.001 0.000 0.211 56 L C 1.465 178.308 176.870 -0.044 0.000 1.106 56 L CA 1.132 55.757 54.840 -0.359 0.000 0.793 56 L CB -0.512 41.016 42.059 -0.887 0.000 0.927 56 L HN 0.627 nan 8.230 nan 0.000 0.446 57 G N -2.150 106.670 108.800 0.033 0.000 2.159 57 G HA2 -0.253 3.707 3.960 0.001 0.000 0.227 57 G HA3 -0.253 3.707 3.960 0.001 0.000 0.227 57 G C 0.289 175.348 174.900 0.264 0.000 0.986 57 G CA 0.152 45.332 45.100 0.134 0.000 0.651 57 G HN 0.257 nan 8.290 nan 0.000 0.523 58 W N -0.491 120.770 121.300 -0.065 0.000 2.523 58 W HA 0.646 5.306 4.660 0.001 0.000 0.278 58 W C 1.307 177.801 176.519 -0.042 0.000 1.236 58 W CA 0.477 57.787 57.345 -0.058 0.000 1.306 58 W CB -0.292 29.110 29.460 -0.096 0.000 1.101 58 W HN 0.336 nan 8.180 nan 0.000 0.577 59 L N 0.255 121.598 121.223 0.200 0.000 2.322 59 L HA 0.438 4.778 4.340 0.001 0.000 0.269 59 L C -0.467 176.448 176.870 0.075 0.000 1.012 59 L CA -0.766 54.141 54.840 0.112 0.000 0.815 59 L CB 1.839 43.945 42.059 0.078 0.000 1.295 59 L HN -0.223 nan 8.230 nan 0.000 0.438 60 E N 2.016 122.248 120.200 0.054 0.000 2.246 60 E HA 0.555 4.905 4.350 0.001 0.000 0.266 60 E C -1.920 174.694 176.600 0.023 0.000 0.880 60 E CA -0.622 55.802 56.400 0.039 0.000 0.762 60 E CB 2.056 31.779 29.700 0.038 0.000 1.180 60 E HN 0.433 nan 8.360 nan 0.000 0.416 61 V N 4.624 124.541 119.914 0.006 0.000 2.444 61 V HA 0.386 4.506 4.120 0.001 0.000 0.294 61 V C -0.419 175.669 176.094 -0.011 0.000 1.022 61 V CA -0.786 61.505 62.300 -0.016 0.000 0.850 61 V CB 1.665 33.454 31.823 -0.058 0.000 0.992 61 V HN 0.572 nan 8.190 nan 0.000 0.426 62 K N 2.899 123.305 120.400 0.010 0.000 2.156 62 K HA 0.479 4.800 4.320 0.001 0.000 0.254 62 K C -0.428 176.221 176.600 0.081 0.000 0.950 62 K CA -0.651 55.656 56.287 0.034 0.000 0.849 62 K CB 2.134 34.653 32.500 0.031 0.000 1.100 62 K HN 0.609 nan 8.250 nan 0.000 0.434 63 Y N 1.580 121.821 120.300 -0.098 0.000 2.687 63 Y HA 0.178 4.729 4.550 0.001 0.000 0.246 63 Y C 1.210 177.056 175.900 -0.090 0.000 1.061 63 Y CA 1.073 59.094 58.100 -0.133 0.000 1.400 63 Y CB 0.410 38.754 38.460 -0.193 0.000 1.325 63 Y HN 0.353 nan 8.280 nan 0.000 0.498 64 K N 0.356 120.620 120.400 -0.227 0.000 2.365 64 K HA 0.185 4.505 4.320 0.001 0.000 0.195 64 K C 0.115 176.633 176.600 -0.136 0.000 1.079 64 K CA 1.088 57.190 56.287 -0.309 0.000 0.979 64 K CB 0.217 32.496 32.500 -0.369 0.000 0.929 64 K HN 0.629 nan 8.250 nan 0.000 0.523 65 D N -1.304 119.053 120.400 -0.071 0.000 3.222 65 D HA 0.049 4.690 4.640 0.001 0.000 0.190 65 D C 1.048 177.338 176.300 -0.017 0.000 1.235 65 D CA -0.374 53.602 54.000 -0.040 0.000 1.213 65 D CB -0.035 40.747 40.800 -0.030 0.000 1.103 65 D HN -0.114 nan 8.370 nan 0.000 0.468 66 N N -0.935 117.761 118.700 -0.007 0.000 2.612 66 N HA -0.028 4.713 4.740 0.001 0.000 0.224 66 N C -0.353 175.162 175.510 0.010 0.000 1.051 66 N CA -0.056 52.996 53.050 0.003 0.000 0.889 66 N CB 0.101 38.589 38.487 0.000 0.000 1.449 66 N HN 0.138 nan 8.380 nan 0.000 0.442 67 K N 2.156 122.561 120.400 0.009 0.000 2.401 67 K HA -0.013 4.307 4.320 0.001 0.000 0.267 67 K C -2.164 174.447 176.600 0.018 0.000 1.140 67 K CA -0.746 55.549 56.287 0.013 0.000 1.199 67 K CB 0.014 32.521 32.500 0.013 0.000 0.822 67 K HN 0.257 nan 8.250 nan 0.000 0.488 68 P HA -0.032 nan 4.420 nan 0.000 0.268 68 P C -0.522 176.787 177.300 0.015 0.000 1.208 68 P CA 0.067 63.178 63.100 0.018 0.000 0.777 68 P CB 0.459 32.171 31.700 0.021 0.000 0.875 69 L N 1.380 122.604 121.223 0.002 0.000 2.305 69 L HA 0.240 4.581 4.340 0.001 0.000 0.281 69 L C 1.102 177.977 176.870 0.008 0.000 1.085 69 L CA -0.424 54.410 54.840 -0.009 0.000 0.813 69 L CB 0.519 42.540 42.059 -0.063 0.000 1.157 69 L HN 0.437 nan 8.230 nan 0.000 0.436 70 S N 1.736 117.454 115.700 0.029 0.000 2.596 70 S HA 0.031 4.501 4.470 0.001 0.000 0.260 70 S C 0.920 175.574 174.600 0.090 0.000 1.336 70 S CA -0.416 57.825 58.200 0.069 0.000 0.993 70 S CB 0.447 63.691 63.200 0.073 0.000 0.923 70 S HN 0.560 nan 8.310 nan 0.000 0.567 71 F N 1.736 121.680 119.950 -0.011 0.000 2.091 71 F HA -0.112 4.416 4.527 0.001 0.000 0.299 71 F C 2.150 177.959 175.800 0.015 0.000 1.103 71 F CA 2.222 60.214 58.000 -0.014 0.000 1.228 71 F CB -0.651 38.330 39.000 -0.032 0.000 0.984 71 F HN 0.703 nan 8.300 nan 0.000 0.477 72 E N 0.170 120.533 120.200 0.272 0.000 2.153 72 E HA -0.185 4.165 4.350 0.001 0.000 0.194 72 E C 2.065 178.728 176.600 0.105 0.000 0.988 72 E CA 1.499 58.005 56.400 0.176 0.000 0.811 72 E CB -0.250 29.528 29.700 0.130 0.000 0.746 72 E HN 0.579 nan 8.360 nan 0.000 0.466 73 E N -0.114 120.120 120.200 0.056 0.000 2.016 73 E HA -0.136 4.214 4.350 0.001 0.000 0.190 73 E C 1.898 178.487 176.600 -0.019 0.000 0.985 73 E CA 0.659 57.074 56.400 0.025 0.000 0.802 73 E CB -0.084 29.621 29.700 0.008 0.000 0.762 73 E HN 0.107 nan 8.360 nan 0.000 0.448 74 L N 0.398 121.567 121.223 -0.091 0.000 2.083 74 L HA -0.199 4.141 4.340 0.001 0.000 0.209 74 L C 2.151 178.929 176.870 -0.154 0.000 1.083 74 L CA 1.726 56.471 54.840 -0.158 0.000 0.752 74 L CB -0.665 41.260 42.059 -0.224 0.000 0.899 74 L HN 0.209 nan 8.230 nan 0.000 0.433 75 Y N 0.050 120.136 120.300 -0.357 0.000 2.224 75 Y HA -0.221 4.330 4.550 0.001 0.000 0.289 75 Y C 2.486 178.284 175.900 -0.171 0.000 1.146 75 Y CA 1.968 59.843 58.100 -0.375 0.000 1.182 75 Y CB -0.044 38.135 38.460 -0.469 0.000 0.983 75 Y HN 0.311 nan 8.280 nan 0.000 0.524 76 E N -0.629 119.619 120.200 0.079 0.000 2.107 76 E HA -0.211 4.139 4.350 0.001 0.000 0.191 76 E C 1.979 178.546 176.600 -0.054 0.000 0.982 76 E CA 1.312 57.740 56.400 0.046 0.000 0.809 76 E CB -0.814 28.945 29.700 0.099 0.000 0.756 76 E HN 0.672 nan 8.360 nan 0.000 0.459 77 Y N 0.301 120.498 120.300 -0.172 0.000 2.145 77 Y HA -0.164 4.386 4.550 0.001 0.000 0.286 77 Y C 2.031 177.795 175.900 -0.228 0.000 1.145 77 Y CA 2.106 60.087 58.100 -0.198 0.000 1.148 77 Y CB -0.584 37.718 38.460 -0.265 0.000 0.981 77 Y HN 0.052 nan 8.280 nan 0.000 0.507 78 A N 0.634 123.287 122.820 -0.277 0.000 1.930 78 A HA -0.128 4.192 4.320 0.001 0.000 0.217 78 A C 2.365 179.710 177.584 -0.398 0.000 1.175 78 A CA 1.398 53.212 52.037 -0.372 0.000 0.627 78 A CB -0.657 18.155 19.000 -0.314 0.000 0.815 78 A HN 0.496 nan 8.150 nan 0.000 0.443 79 R N -0.480 119.758 120.500 -0.436 0.000 2.096 79 R HA -0.135 4.206 4.340 0.001 0.000 0.235 79 R C 1.655 177.808 176.300 -0.244 0.000 1.127 79 R CA 1.701 57.589 56.100 -0.354 0.000 0.968 79 R CB -0.314 29.790 30.300 -0.326 0.000 0.861 79 R HN 0.596 nan 8.270 nan 0.000 0.440 80 N N -0.450 118.096 118.700 -0.257 0.000 2.331 80 N HA -0.125 4.616 4.740 0.001 0.000 0.180 80 N C 1.501 176.855 175.510 -0.260 0.000 1.019 80 N CA 1.118 54.034 53.050 -0.223 0.000 0.881 80 N CB 0.282 38.643 38.487 -0.211 0.000 0.972 80 N HN 0.148 nan 8.380 nan 0.000 0.435 81 V N -2.885 116.812 119.914 -0.361 0.000 3.644 81 V HA 0.281 4.401 4.120 0.001 0.000 0.267 81 V C -0.207 175.751 176.094 -0.227 0.000 1.277 81 V CA 0.335 62.443 62.300 -0.321 0.000 1.096 81 V CB 0.063 31.606 31.823 -0.466 0.000 0.828 81 V HN 0.017 nan 8.190 nan 0.000 0.446 82 E N 0.805 120.873 120.200 -0.220 0.000 2.255 82 E HA 0.306 4.657 4.350 0.001 0.000 0.256 82 E C 0.120 176.634 176.600 -0.143 0.000 0.887 82 E CA -0.293 56.008 56.400 -0.165 0.000 0.782 82 E CB 1.977 31.580 29.700 -0.161 0.000 1.214 82 E HN 0.297 nan 8.360 nan 0.000 0.417 83 E N 2.383 122.514 120.200 -0.114 0.000 2.082 83 E HA -0.264 4.087 4.350 0.001 0.000 0.215 83 E C 0.759 177.308 176.600 -0.085 0.000 1.048 83 E CA 1.629 57.974 56.400 -0.093 0.000 0.869 83 E CB 0.127 29.778 29.700 -0.081 0.000 0.773 83 E HN 0.412 nan 8.360 nan 0.000 0.466 84 R N 0.833 121.280 120.500 -0.088 0.000 3.039 84 R HA 0.168 4.509 4.340 0.001 0.000 0.336 84 R C 1.660 177.929 176.300 -0.051 0.000 1.258 84 R CA -0.137 55.921 56.100 -0.071 0.000 1.125 84 R CB -0.075 30.168 30.300 -0.095 0.000 1.427 84 R HN 0.145 nan 8.270 nan 0.000 0.588 85 L N 0.320 121.498 121.223 -0.076 0.000 2.042 85 L HA -0.217 4.124 4.340 0.001 0.000 0.210 85 L C 2.334 179.229 176.870 0.042 0.000 1.076 85 L CA 1.785 56.581 54.840 -0.073 0.000 0.749 85 L CB -0.417 41.505 42.059 -0.227 0.000 0.893 85 L HN 0.492 nan 8.230 nan 0.000 0.432 86 C N -0.228 119.106 119.300 0.056 0.000 2.388 86 C HA -0.227 4.234 4.460 0.001 0.000 0.277 86 C C 2.695 177.821 174.990 0.227 0.000 1.210 86 C CA 1.529 60.682 59.018 0.224 0.000 1.743 86 C CB -1.113 26.745 27.740 0.197 0.000 2.047 86 C HN 0.621 nan 8.230 nan 0.000 0.458 87 L N 0.576 121.874 121.223 0.126 0.000 1.970 87 L HA -0.207 4.133 4.340 0.001 0.000 0.212 87 L C 2.819 179.781 176.870 0.154 0.000 1.071 87 L CA 2.159 57.059 54.840 0.099 0.000 0.751 87 L CB -0.854 41.214 42.059 0.015 0.000 0.889 87 L HN 0.391 nan 8.230 nan 0.000 0.432 88 K N -0.877 119.612 120.400 0.148 0.000 2.032 88 K HA -0.260 4.060 4.320 0.001 0.000 0.209 88 K C 2.169 179.018 176.600 0.415 0.000 1.048 88 K CA 1.907 58.377 56.287 0.304 0.000 0.927 88 K CB -0.512 32.077 32.500 0.148 0.000 0.712 88 K HN 0.178 nan 8.250 nan 0.000 0.441 89 Y N 1.742 122.166 120.300 0.207 0.000 2.128 89 Y HA -0.254 4.296 4.550 0.001 0.000 0.284 89 Y C 1.963 178.018 175.900 0.258 0.000 1.154 89 Y CA 1.212 59.441 58.100 0.213 0.000 1.149 89 Y CB -0.384 38.203 38.460 0.212 0.000 0.976 89 Y HN -0.096 nan 8.280 nan 0.000 0.505 90 L N -0.548 120.717 121.223 0.070 0.000 2.012 90 L HA -0.196 4.144 4.340 0.001 0.000 0.210 90 L C 2.536 179.382 176.870 -0.041 0.000 1.073 90 L CA 1.602 56.424 54.840 -0.030 0.000 0.748 90 L CB -1.322 40.798 42.059 0.101 0.000 0.891 90 L HN 0.214 nan 8.230 nan 0.000 0.431 91 V N -1.794 118.161 119.914 0.069 0.000 2.453 91 V HA -0.288 3.833 4.120 0.001 0.000 0.247 91 V C 2.189 178.211 176.094 -0.119 0.000 1.048 91 V CA 1.373 63.715 62.300 0.069 0.000 1.049 91 V CB -0.772 31.204 31.823 0.255 0.000 0.672 91 V HN 0.484 nan 8.190 nan 0.000 0.457 92 Y N 1.614 121.711 120.300 -0.338 0.000 2.114 92 Y HA -0.268 4.282 4.550 0.001 0.000 0.284 92 Y C 2.650 178.249 175.900 -0.502 0.000 1.143 92 Y CA 2.370 60.091 58.100 -0.631 0.000 1.135 92 Y CB -0.295 37.887 38.460 -0.462 0.000 0.980 92 Y HN 0.134 nan 8.280 nan 0.000 0.499 93 K N 0.045 120.307 120.400 -0.231 0.000 2.044 93 K HA -0.295 4.026 4.320 0.001 0.000 0.210 93 K C 1.900 178.362 176.600 -0.231 0.000 1.049 93 K CA 2.272 58.389 56.287 -0.283 0.000 0.927 93 K CB -0.552 31.798 32.500 -0.250 0.000 0.713 93 K HN 0.490 nan 8.250 nan 0.000 0.443 94 D N 0.071 120.374 120.400 -0.163 0.000 2.117 94 D HA -0.139 4.501 4.640 0.001 0.000 0.197 94 D C 1.955 178.189 176.300 -0.109 0.000 0.987 94 D CA 1.184 55.143 54.000 -0.068 0.000 0.829 94 D CB 0.062 40.884 40.800 0.036 0.000 0.961 94 D HN 0.254 nan 8.370 nan 0.000 0.460 95 L N -0.533 120.557 121.223 -0.222 0.000 2.217 95 L HA 0.024 4.365 4.340 0.001 0.000 0.211 95 L C 2.430 179.150 176.870 -0.250 0.000 1.107 95 L CA 0.326 55.016 54.840 -0.251 0.000 0.783 95 L CB -0.262 41.543 42.059 -0.423 0.000 0.919 95 L HN -0.026 nan 8.230 nan 0.000 0.442 96 R N 0.231 120.438 120.500 -0.487 0.000 2.115 96 R HA -0.080 4.260 4.340 0.001 0.000 0.230 96 R C 2.116 178.305 176.300 -0.184 0.000 1.111 96 R CA 1.606 57.410 56.100 -0.493 0.000 0.976 96 R CB -0.969 28.738 30.300 -0.987 0.000 0.870 96 R HN 0.168 nan 8.270 nan 0.000 0.445 97 T N 0.639 115.123 114.554 -0.116 0.000 2.951 97 T HA -0.008 4.342 4.350 0.001 0.000 0.268 97 T C 1.348 176.034 174.700 -0.024 0.000 1.073 97 T CA 0.964 63.062 62.100 -0.005 0.000 1.134 97 T CB -0.066 68.815 68.868 0.022 0.000 0.884 97 T HN 0.324 nan 8.240 nan 0.000 0.479 98 R N 0.531 121.006 120.500 -0.041 0.000 2.313 98 R HA 0.251 4.591 4.340 0.001 0.000 0.199 98 R C 1.815 178.034 176.300 -0.134 0.000 0.958 98 R CA 0.575 56.646 56.100 -0.048 0.000 1.047 98 R CB 0.072 30.390 30.300 0.030 0.000 0.955 98 R HN 0.454 nan 8.270 nan 0.000 0.481 99 G N 0.183 108.915 108.800 -0.112 0.000 2.176 99 G HA2 -0.292 3.668 3.960 0.001 0.000 0.232 99 G HA3 -0.292 3.668 3.960 0.001 0.000 0.232 99 G C -0.090 174.698 174.900 -0.187 0.000 0.986 99 G CA -0.343 44.667 45.100 -0.150 0.000 0.643 99 G HN 0.250 nan 8.290 nan 0.000 0.522 100 Y N 0.170 120.375 120.300 -0.158 0.000 2.357 100 Y HA 0.535 5.085 4.550 0.001 0.000 0.340 100 Y C 1.461 177.258 175.900 -0.172 0.000 1.260 100 Y CA 0.003 58.013 58.100 -0.151 0.000 1.425 100 Y CB 0.529 38.863 38.460 -0.210 0.000 1.326 100 Y HN 0.117 nan 8.280 nan 0.000 0.580 101 I N 3.025 123.655 120.570 0.099 0.000 2.307 101 I HA 0.160 4.331 4.170 0.001 0.000 0.287 101 I C -1.003 175.143 176.117 0.049 0.000 1.054 101 I CA -0.592 60.702 61.300 -0.010 0.000 1.218 101 I CB 0.317 38.266 38.000 -0.085 0.000 1.398 101 I HN 0.174 nan 8.210 nan 0.000 0.475 102 V N 7.087 126.934 119.914 -0.111 0.000 2.405 102 V HA 0.284 4.405 4.120 0.001 0.000 0.264 102 V C 0.441 176.624 176.094 0.149 0.000 1.048 102 V CA -0.318 61.919 62.300 -0.104 0.000 0.966 102 V CB 0.200 31.699 31.823 -0.539 0.000 1.015 102 V HN 0.553 nan 8.190 nan 0.000 0.477 103 K N 1.844 122.393 120.400 0.248 0.000 2.346 103 K HA 0.514 4.834 4.320 0.001 0.000 0.238 103 K C 0.067 176.879 176.600 0.352 0.000 1.039 103 K CA -0.770 55.697 56.287 0.301 0.000 0.861 103 K CB 1.811 34.504 32.500 0.322 0.000 1.278 103 K HN 0.572 nan 8.250 nan 0.000 0.460 104 T N -0.594 114.130 114.554 0.283 0.000 2.918 104 T HA 0.288 4.638 4.350 0.001 0.000 0.302 104 T C 0.910 175.738 174.700 0.214 0.000 1.045 104 T CA 0.174 62.411 62.100 0.228 0.000 1.114 104 T CB 0.240 69.193 68.868 0.142 0.000 0.965 104 T HN 0.585 nan 8.240 nan 0.000 0.540 105 G N 3.592 112.487 108.800 0.158 0.000 3.575 105 G HA2 0.160 4.121 3.960 0.001 0.000 0.273 105 G HA3 0.160 4.121 3.960 0.001 0.000 0.273 105 G C 1.199 176.214 174.900 0.192 0.000 1.053 105 G CA -0.071 45.167 45.100 0.230 0.000 0.803 105 G HN 0.691 nan 8.290 nan 0.000 0.528 106 L N 0.836 122.105 121.223 0.076 0.000 2.051 106 L HA -0.064 4.277 4.340 0.001 0.000 0.214 106 L C 2.430 179.279 176.870 -0.035 0.000 1.076 106 L CA 2.027 56.871 54.840 0.006 0.000 0.758 106 L CB -0.237 41.815 42.059 -0.012 0.000 0.890 106 L HN 0.125 nan 8.230 nan 0.000 0.433 107 K N -1.580 118.750 120.400 -0.116 0.000 2.360 107 K HA -0.161 4.159 4.320 0.001 0.000 0.201 107 K C 0.887 177.193 176.600 -0.489 0.000 1.046 107 K CA 1.498 57.572 56.287 -0.354 0.000 0.940 107 K CB -0.159 32.012 32.500 -0.548 0.000 0.748 107 K HN 0.498 nan 8.250 nan 0.000 0.465 108 Y N -1.244 119.067 120.300 0.019 0.000 2.557 108 Y HA 0.239 4.789 4.550 0.001 0.000 0.247 108 Y C 1.232 177.163 175.900 0.052 0.000 1.164 108 Y CA -0.083 58.042 58.100 0.043 0.000 1.218 108 Y CB 1.063 39.566 38.460 0.072 0.000 1.210 108 Y HN 0.096 nan 8.280 nan 0.000 0.529 109 G N 0.514 109.379 108.800 0.110 0.000 2.148 109 G HA2 -0.168 3.792 3.960 0.001 0.000 0.254 109 G HA3 -0.168 3.792 3.960 0.001 0.000 0.254 109 G C 0.253 175.145 174.900 -0.012 0.000 0.981 109 G CA 0.142 45.268 45.100 0.043 0.000 0.670 109 G HN 0.662 nan 8.290 nan 0.000 0.528 110 A N -0.854 121.981 122.820 0.024 0.000 2.288 110 A HA 0.758 5.078 4.320 0.001 0.000 0.328 110 A C 0.990 178.458 177.584 -0.193 0.000 1.123 110 A CA 0.392 52.359 52.037 -0.118 0.000 0.861 110 A CB 0.796 19.828 19.000 0.054 0.000 1.272 110 A HN 0.031 nan 8.150 nan 0.000 0.490 111 D N -0.642 119.536 120.400 -0.370 0.000 2.091 111 D HA 0.080 4.721 4.640 0.001 0.000 0.199 111 D C -0.299 175.579 176.300 -0.703 0.000 0.980 111 D CA 1.790 55.397 54.000 -0.656 0.000 0.831 111 D CB 0.015 40.248 40.800 -0.945 0.000 0.987 111 D HN 0.433 nan 8.370 nan 0.000 0.460 112 F N -0.982 118.976 119.950 0.013 0.000 2.675 112 F HA 0.425 4.952 4.527 0.001 0.000 0.324 112 F C 0.060 175.887 175.800 0.046 0.000 1.106 112 F CA -1.241 56.788 58.000 0.048 0.000 0.970 112 F CB 1.341 40.362 39.000 0.035 0.000 1.385 112 F HN -0.336 nan 8.300 nan 0.000 0.489 113 R N 1.124 121.786 120.500 0.269 0.000 2.548 113 R HA 0.812 5.153 4.340 0.001 0.000 0.280 113 R C -2.523 173.801 176.300 0.041 0.000 1.061 113 R CA -0.689 55.463 56.100 0.086 0.000 0.915 113 R CB 1.539 31.872 30.300 0.053 0.000 1.210 113 R HN 0.732 nan 8.270 nan 0.000 0.442 114 L N 2.638 123.827 121.223 -0.056 0.000 2.330 114 L HA 0.619 4.960 4.340 0.001 0.000 0.271 114 L C -1.036 175.786 176.870 -0.081 0.000 1.013 114 L CA -1.293 53.537 54.840 -0.017 0.000 0.816 114 L CB 1.531 43.508 42.059 -0.136 0.000 1.287 114 L HN 0.577 nan 8.230 nan 0.000 0.435 115 Y N -0.491 119.892 120.300 0.138 0.000 2.462 115 Y HA 0.314 4.864 4.550 0.001 0.000 0.346 115 Y C 0.156 176.137 175.900 0.135 0.000 0.976 115 Y CA -1.009 57.152 58.100 0.101 0.000 1.044 115 Y CB 1.665 40.118 38.460 -0.013 0.000 1.230 115 Y HN 0.454 nan 8.280 nan 0.000 0.455 116 E N 2.031 122.370 120.200 0.231 0.000 2.436 116 E HA -0.028 4.322 4.350 0.001 0.000 0.262 116 E C 1.002 177.591 176.600 -0.018 0.000 1.063 116 E CA -0.073 56.361 56.400 0.055 0.000 0.944 116 E CB 0.691 30.411 29.700 0.033 0.000 0.950 116 E HN 0.695 nan 8.360 nan 0.000 0.444 117 R N 1.607 122.019 120.500 -0.147 0.000 2.293 117 R HA -0.237 4.104 4.340 0.001 0.000 0.245 117 R C 0.748 177.031 176.300 -0.029 0.000 1.105 117 R CA 2.205 58.238 56.100 -0.112 0.000 0.916 117 R CB -0.355 29.871 30.300 -0.123 0.000 0.963 117 R HN 0.572 nan 8.270 nan 0.000 0.429 118 G N -1.380 107.414 108.800 -0.010 0.000 2.533 118 G HA2 0.683 4.643 3.960 0.001 0.000 0.310 118 G HA3 0.683 4.643 3.960 0.001 0.000 0.310 118 G C -1.639 173.278 174.900 0.028 0.000 1.266 118 G CA 0.078 45.192 45.100 0.023 0.000 0.967 118 G HN 0.514 nan 8.290 nan 0.000 0.493 119 A N 2.339 125.173 122.820 0.023 0.000 2.574 119 A HA 0.654 4.974 4.320 0.001 0.000 0.297 119 A C -0.633 176.920 177.584 -0.052 0.000 1.062 119 A CA -0.962 51.077 52.037 0.003 0.000 0.686 119 A CB 1.490 20.521 19.000 0.053 0.000 1.285 119 A HN 0.720 nan 8.150 nan 0.000 0.403 120 N N 2.202 120.889 118.700 -0.022 0.000 2.555 120 N HA 0.216 4.957 4.740 0.001 0.000 0.244 120 N C 0.580 176.021 175.510 -0.115 0.000 1.114 120 N CA -0.338 52.700 53.050 -0.020 0.000 0.963 120 N CB -0.313 38.180 38.487 0.011 0.000 1.276 120 N HN 0.586 nan 8.380 nan 0.000 0.510 121 I N 1.089 121.465 120.570 -0.323 0.000 2.730 121 I HA -0.302 3.868 4.170 0.001 0.000 0.266 121 I C 1.003 177.019 176.117 -0.168 0.000 1.228 121 I CA 0.772 61.736 61.300 -0.560 0.000 1.445 121 I CB -0.137 37.414 38.000 -0.747 0.000 1.102 121 I HN 0.624 nan 8.210 nan 0.000 0.464 122 D N 1.208 121.574 120.400 -0.056 0.000 2.092 122 D HA -0.111 4.529 4.640 0.001 0.000 0.203 122 D C 1.955 178.284 176.300 0.049 0.000 0.978 122 D CA 1.332 55.341 54.000 0.015 0.000 0.861 122 D CB -0.060 40.751 40.800 0.018 0.000 1.005 122 D HN 0.225 nan 8.370 nan 0.000 0.450 123 K N 0.145 120.560 120.400 0.025 0.000 2.487 123 K HA 0.176 4.496 4.320 0.001 0.000 0.192 123 K C 0.585 177.163 176.600 -0.038 0.000 1.027 123 K CA 0.243 56.532 56.287 0.004 0.000 1.054 123 K CB 0.450 32.943 32.500 -0.011 0.000 0.824 123 K HN 0.131 nan 8.250 nan 0.000 0.510 124 E N -0.036 120.181 120.200 0.030 0.000 2.232 124 E HA 0.283 4.634 4.350 0.001 0.000 0.265 124 E C -0.825 175.938 176.600 0.271 0.000 1.001 124 E CA -0.637 55.793 56.400 0.050 0.000 0.870 124 E CB 1.038 30.815 29.700 0.129 0.000 1.175 124 E HN 0.177 nan 8.360 nan 0.000 0.407 125 H N -0.760 118.415 119.070 0.176 0.000 2.670 125 H HA 0.312 4.869 4.556 0.001 0.000 0.361 125 H C -0.524 174.701 175.328 -0.171 0.000 1.169 125 H CA -1.239 54.861 56.048 0.087 0.000 1.198 125 H CB 1.689 31.456 29.762 0.010 0.000 1.700 125 H HN 0.479 nan 8.280 nan 0.000 0.542 126 S N 0.585 116.043 115.700 -0.404 0.000 2.564 126 S HA 0.018 4.488 4.470 0.001 0.000 0.278 126 S C 0.867 175.260 174.600 -0.345 0.000 1.333 126 S CA -0.666 57.048 58.200 -0.811 0.000 1.048 126 S CB 1.547 64.298 63.200 -0.749 0.000 0.900 126 S HN 0.440 nan 8.310 nan 0.000 0.505 127 V N 2.397 122.155 119.914 -0.260 0.000 3.125 127 V HA 0.320 4.440 4.120 0.001 0.000 0.249 127 V C -0.799 175.087 176.094 -0.347 0.000 1.113 127 V CA 0.591 62.750 62.300 -0.234 0.000 1.106 127 V CB -0.499 31.229 31.823 -0.158 0.000 0.768 127 V HN 0.846 nan 8.190 nan 0.000 0.468 128 Y N -0.585 119.606 120.300 -0.183 0.000 2.524 128 Y HA 0.694 5.245 4.550 0.001 0.000 0.344 128 Y C -0.482 175.329 175.900 -0.149 0.000 1.012 128 Y CA -1.019 56.984 58.100 -0.162 0.000 1.068 128 Y CB 1.901 40.241 38.460 -0.200 0.000 1.249 128 Y HN -0.017 nan 8.280 nan 0.000 0.468 129 L N 2.530 123.825 121.223 0.121 0.000 2.362 129 L HA 0.723 5.064 4.340 0.001 0.000 0.275 129 L C -1.122 175.986 176.870 0.398 0.000 0.998 129 L CA -0.774 54.158 54.840 0.153 0.000 0.820 129 L CB 1.848 43.954 42.059 0.078 0.000 1.270 129 L HN 0.397 nan 8.230 nan 0.000 0.415 130 V N 3.634 123.741 119.914 0.322 0.000 2.680 130 V HA 0.593 4.714 4.120 0.001 0.000 0.309 130 V C -0.451 175.619 176.094 -0.041 0.000 1.052 130 V CA -0.948 61.522 62.300 0.283 0.000 0.908 130 V CB 2.132 34.141 31.823 0.309 0.000 1.001 130 V HN 0.640 nan 8.190 nan 0.000 0.431 131 K N 2.391 122.669 120.400 -0.203 0.000 2.443 131 K HA 0.753 5.073 4.320 0.001 0.000 0.252 131 K C -1.481 174.909 176.600 -0.349 0.000 0.933 131 K CA -0.471 55.478 56.287 -0.563 0.000 0.792 131 K CB 2.197 34.044 32.500 -1.088 0.000 1.185 131 K HN 0.505 nan 8.250 nan 0.000 0.425 132 V N 4.572 124.195 119.914 -0.485 0.000 2.532 132 V HA 0.583 4.703 4.120 0.001 0.000 0.295 132 V C -0.795 174.977 176.094 -0.536 0.000 1.041 132 V CA -0.538 61.580 62.300 -0.303 0.000 0.926 132 V CB 0.872 32.597 31.823 -0.164 0.000 0.992 132 V HN 0.594 nan 8.190 nan 0.000 0.457 133 F N 3.995 123.882 119.950 -0.104 0.000 2.581 133 F HA 0.553 5.080 4.527 0.001 0.000 0.311 133 F C -2.542 173.205 175.800 -0.087 0.000 1.113 133 F CA -2.145 55.787 58.000 -0.114 0.000 0.935 133 F CB 2.678 41.570 39.000 -0.180 0.000 1.232 133 F HN 0.291 nan 8.300 nan 0.000 0.445 134 P HA 0.140 nan 4.420 nan 0.000 0.280 134 P C 0.134 177.464 177.300 0.049 0.000 1.244 134 P CA -0.088 63.055 63.100 0.070 0.000 0.784 134 P CB 1.741 33.476 31.700 0.058 0.000 0.913 135 E N 2.055 122.266 120.200 0.018 0.000 2.047 135 E HA -0.145 4.205 4.350 0.001 0.000 0.191 135 E C 0.177 176.768 176.600 -0.016 0.000 0.987 135 E CA 1.026 57.412 56.400 -0.023 0.000 0.799 135 E CB 0.056 29.749 29.700 -0.012 0.000 0.752 135 E HN 0.473 nan 8.360 nan 0.000 0.449 136 D N 0.974 121.381 120.400 0.011 0.000 2.663 136 D HA 0.060 4.700 4.640 0.001 0.000 0.243 136 D C -0.432 175.888 176.300 0.034 0.000 1.218 136 D CA 0.195 54.207 54.000 0.019 0.000 0.846 136 D CB 0.503 41.316 40.800 0.022 0.000 1.014 136 D HN -0.105 nan 8.370 nan 0.000 0.476 137 S N -0.064 115.662 115.700 0.043 0.000 2.568 137 S HA 0.342 4.813 4.470 0.001 0.000 0.293 137 S C 0.035 174.706 174.600 0.118 0.000 1.089 137 S CA -0.834 57.409 58.200 0.072 0.000 0.945 137 S CB 2.421 65.670 63.200 0.082 0.000 1.077 137 S HN 0.268 nan 8.310 nan 0.000 0.485 138 S N 1.886 117.658 115.700 0.121 0.000 2.580 138 S HA 0.715 5.186 4.470 0.001 0.000 0.274 138 S C -0.501 174.244 174.600 0.242 0.000 1.329 138 S CA -0.342 57.947 58.200 0.149 0.000 1.036 138 S CB -0.110 63.129 63.200 0.066 0.000 0.919 138 S HN 0.715 nan 8.310 nan 0.000 0.515 139 F N 0.845 120.785 119.950 -0.017 0.000 2.711 139 F HA 0.742 5.270 4.527 0.001 0.000 0.313 139 F C -2.129 173.660 175.800 -0.018 0.000 1.141 139 F CA -1.555 56.441 58.000 -0.006 0.000 0.941 139 F CB 0.706 39.681 39.000 -0.041 0.000 1.349 139 F HN 0.533 nan 8.300 nan 0.000 0.464 140 L N 2.540 123.553 121.223 -0.350 0.000 2.334 140 L HA 0.437 4.778 4.340 0.001 0.000 0.276 140 L C 0.782 177.401 176.870 -0.419 0.000 1.014 140 L CA -0.956 53.614 54.840 -0.450 0.000 0.815 140 L CB 2.007 43.979 42.059 -0.146 0.000 1.268 140 L HN 0.848 nan 8.230 nan 0.000 0.428 141 L N 1.035 121.997 121.223 -0.435 0.000 2.187 141 L HA -0.207 4.134 4.340 0.001 0.000 0.213 141 L C 2.493 179.403 176.870 0.068 0.000 1.100 141 L CA 1.452 56.232 54.840 -0.101 0.000 0.765 141 L CB -0.369 41.633 42.059 -0.095 0.000 0.904 141 L HN 0.905 nan 8.230 nan 0.000 0.437 142 S N -0.725 114.992 115.700 0.028 0.000 2.419 142 S HA -0.211 4.259 4.470 0.001 0.000 0.233 142 S C 1.652 176.333 174.600 0.135 0.000 1.016 142 S CA 1.135 59.375 58.200 0.067 0.000 0.974 142 S CB -0.379 62.842 63.200 0.035 0.000 0.786 142 S HN 0.518 nan 8.310 nan 0.000 0.492 143 E N 1.104 121.418 120.200 0.191 0.000 2.153 143 E HA -0.036 4.315 4.350 0.001 0.000 0.194 143 E C 1.925 178.725 176.600 0.333 0.000 0.988 143 E CA 1.341 57.905 56.400 0.274 0.000 0.811 143 E CB -0.286 29.654 29.700 0.400 0.000 0.746 143 E HN 0.553 nan 8.360 nan 0.000 0.466 144 L N -0.347 121.064 121.223 0.313 0.000 2.253 144 L HA -0.029 4.311 4.340 0.001 0.000 0.205 144 L C 2.586 179.611 176.870 0.258 0.000 1.078 144 L CA 0.691 55.715 54.840 0.307 0.000 0.805 144 L CB -0.122 42.052 42.059 0.192 0.000 0.963 144 L HN 0.084 nan 8.230 nan 0.000 0.459 145 T N -0.335 114.328 114.554 0.182 0.000 2.788 145 T HA -0.127 4.223 4.350 0.001 0.000 0.268 145 T C 1.692 176.452 174.700 0.101 0.000 1.044 145 T CA 1.580 63.748 62.100 0.113 0.000 1.139 145 T CB -0.169 68.745 68.868 0.077 0.000 0.867 145 T HN 0.533 nan 8.240 nan 0.000 0.454 146 G N -0.253 108.634 108.800 0.145 0.000 2.408 146 G HA2 -0.080 3.881 3.960 0.001 0.000 0.215 146 G HA3 -0.080 3.881 3.960 0.001 0.000 0.215 146 G C 1.311 176.334 174.900 0.205 0.000 1.156 146 G CA 0.206 45.388 45.100 0.137 0.000 0.793 146 G HN 0.475 nan 8.290 nan 0.000 0.535 147 F N 1.830 121.833 119.950 0.089 0.000 2.095 147 F HA -0.085 4.442 4.527 0.001 0.000 0.298 147 F C 2.656 178.504 175.800 0.081 0.000 1.104 147 F CA 0.997 59.054 58.000 0.096 0.000 1.232 147 F CB -0.635 38.447 39.000 0.137 0.000 0.987 147 F HN 0.007 nan 8.300 nan 0.000 0.475 148 V N 0.751 120.645 119.914 -0.034 0.000 2.392 148 V HA -0.307 3.813 4.120 0.001 0.000 0.249 148 V C 2.575 178.625 176.094 -0.074 0.000 1.059 148 V CA 2.134 64.354 62.300 -0.135 0.000 1.051 148 V CB -0.777 31.029 31.823 -0.028 0.000 0.658 148 V HN 0.235 nan 8.190 nan 0.000 0.455 149 R N 0.255 120.742 120.500 -0.021 0.000 2.061 149 R HA -0.088 4.253 4.340 0.001 0.000 0.230 149 R C 2.159 178.489 176.300 0.050 0.000 1.140 149 R CA 2.003 58.101 56.100 -0.003 0.000 0.940 149 R CB -1.290 29.004 30.300 -0.011 0.000 0.839 149 R HN 0.269 nan 8.270 nan 0.000 0.429 150 V N 0.975 120.926 119.914 0.061 0.000 2.287 150 V HA -0.239 3.881 4.120 0.001 0.000 0.248 150 V C 2.257 178.367 176.094 0.027 0.000 1.053 150 V CA 2.129 64.483 62.300 0.090 0.000 1.027 150 V CB -0.825 31.105 31.823 0.177 0.000 0.646 150 V HN 0.560 nan 8.190 nan 0.000 0.447 151 A N -1.367 121.401 122.820 -0.086 0.000 1.908 151 A HA -0.317 4.004 4.320 0.001 0.000 0.218 151 A C 2.226 179.748 177.584 -0.103 0.000 1.181 151 A CA 2.148 54.072 52.037 -0.188 0.000 0.627 151 A CB -0.922 17.843 19.000 -0.392 0.000 0.818 151 A HN 0.765 nan 8.150 nan 0.000 0.445 152 H N 0.794 119.788 119.070 -0.126 0.000 2.299 152 H HA -0.125 4.432 4.556 0.001 0.000 0.302 152 H C 2.470 177.764 175.328 -0.057 0.000 1.078 152 H CA 2.239 58.235 56.048 -0.086 0.000 1.323 152 H CB -0.051 29.668 29.762 -0.073 0.000 1.381 152 H HN 0.585 nan 8.280 nan 0.000 0.498 153 S N 0.255 115.944 115.700 -0.017 0.000 2.370 153 S HA -0.135 4.335 4.470 0.001 0.000 0.226 153 S C 2.104 176.655 174.600 -0.081 0.000 1.033 153 S CA 1.267 59.437 58.200 -0.050 0.000 1.011 153 S CB -1.052 62.169 63.200 0.035 0.000 0.852 153 S HN 0.242 nan 8.310 nan 0.000 0.457 154 V N 2.592 122.477 119.914 -0.047 0.000 3.636 154 V HA 0.196 4.316 4.120 0.001 0.000 0.279 154 V C 0.095 176.117 176.094 -0.120 0.000 1.263 154 V CA -0.162 62.114 62.300 -0.040 0.000 1.182 154 V CB -1.628 30.215 31.823 0.034 0.000 0.955 154 V HN 0.518 nan 8.190 nan 0.000 0.443 155 R N 0.626 121.022 120.500 -0.174 0.000 3.092 155 R HA -0.204 4.136 4.340 0.001 0.000 0.245 155 R C -0.172 176.023 176.300 -0.175 0.000 0.881 155 R CA 0.683 56.670 56.100 -0.189 0.000 0.614 155 R CB -1.562 28.651 30.300 -0.146 0.000 1.128 155 R HN 0.526 nan 8.270 nan 0.000 0.483 156 K N 0.634 120.915 120.400 -0.199 0.000 2.508 156 K HA 0.389 4.710 4.320 0.001 0.000 0.260 156 K C -0.410 176.051 176.600 -0.231 0.000 0.949 156 K CA -1.076 55.073 56.287 -0.231 0.000 0.834 156 K CB 2.210 34.541 32.500 -0.280 0.000 1.365 156 K HN 0.005 nan 8.250 nan 0.000 0.437 157 K N 1.430 121.653 120.400 -0.294 0.000 2.168 157 K HA 0.336 4.657 4.320 0.001 0.000 0.258 157 K C -0.354 176.170 176.600 -0.128 0.000 1.010 157 K CA -0.520 55.608 56.287 -0.266 0.000 0.929 157 K CB 0.280 32.460 32.500 -0.532 0.000 0.998 157 K HN 0.348 nan 8.250 nan 0.000 0.479 158 L N -1.084 120.123 121.223 -0.026 0.000 2.354 158 L HA 0.644 4.984 4.340 0.001 0.000 0.264 158 L C -1.315 175.700 176.870 0.242 0.000 1.008 158 L CA -0.770 54.085 54.840 0.024 0.000 0.819 158 L CB 1.195 42.997 42.059 -0.429 0.000 1.339 158 L HN 0.417 nan 8.230 nan 0.000 0.420 159 L N 3.458 124.907 121.223 0.376 0.000 2.410 159 L HA 0.565 4.905 4.340 0.001 0.000 0.270 159 L C -0.947 176.220 176.870 0.494 0.000 0.983 159 L CA -0.463 54.594 54.840 0.361 0.000 0.822 159 L CB 2.291 44.463 42.059 0.189 0.000 1.285 159 L HN 0.639 nan 8.230 nan 0.000 0.409 160 I N 3.201 124.047 120.570 0.461 0.000 2.347 160 I HA 0.354 4.524 4.170 0.001 0.000 0.283 160 I C 0.368 176.691 176.117 0.343 0.000 1.058 160 I CA -0.212 61.349 61.300 0.436 0.000 1.202 160 I CB 1.545 39.765 38.000 0.367 0.000 1.386 160 I HN 0.622 nan 8.210 nan 0.000 0.475 161 A N 8.262 131.221 122.820 0.231 0.000 2.302 161 A HA 0.653 4.974 4.320 0.001 0.000 0.295 161 A C -0.235 177.371 177.584 0.036 0.000 1.235 161 A CA -0.192 51.821 52.037 -0.040 0.000 0.876 161 A CB -0.002 18.927 19.000 -0.118 0.000 1.133 161 A HN 0.680 nan 8.150 nan 0.000 0.533 162 I N 3.584 124.167 120.570 0.021 0.000 2.362 162 I HA 0.288 4.459 4.170 0.001 0.000 0.289 162 I C -0.666 175.448 176.117 -0.004 0.000 0.994 162 I CA -0.752 60.583 61.300 0.058 0.000 1.158 162 I CB 1.897 39.937 38.000 0.066 0.000 1.315 162 I HN 0.290 nan 8.210 nan 0.000 0.451 163 V N 5.178 125.096 119.914 0.007 0.000 2.350 163 V HA 0.176 4.296 4.120 0.001 0.000 0.276 163 V C -0.128 175.977 176.094 0.018 0.000 1.028 163 V CA -0.798 61.502 62.300 -0.000 0.000 0.860 163 V CB 1.240 33.072 31.823 0.015 0.000 0.990 163 V HN 0.772 nan 8.190 nan 0.000 0.453 164 D N 4.540 124.949 120.400 0.016 0.000 2.377 164 D HA 0.314 4.954 4.640 0.001 0.000 0.245 164 D C 1.323 177.638 176.300 0.026 0.000 1.196 164 D CA -0.009 54.004 54.000 0.021 0.000 0.962 164 D CB 1.213 42.025 40.800 0.020 0.000 1.127 164 D HN 0.466 nan 8.370 nan 0.000 0.471 165 A N 0.285 123.120 122.820 0.026 0.000 2.084 165 A HA -0.213 4.107 4.320 0.001 0.000 0.221 165 A C 1.487 179.089 177.584 0.030 0.000 1.161 165 A CA 1.615 53.670 52.037 0.029 0.000 0.653 165 A CB -0.586 18.429 19.000 0.025 0.000 0.802 165 A HN 0.583 nan 8.150 nan 0.000 0.457 166 D N -1.628 118.787 120.400 0.026 0.000 2.340 166 D HA 0.242 4.882 4.640 0.001 0.000 0.220 166 D C 1.405 177.722 176.300 0.029 0.000 1.039 166 D CA 1.094 55.108 54.000 0.024 0.000 0.866 166 D CB 0.113 40.923 40.800 0.018 0.000 0.913 166 D HN 0.604 nan 8.370 nan 0.000 0.523 167 G N 1.225 110.045 108.800 0.035 0.000 2.141 167 G HA2 -0.207 3.753 3.960 0.001 0.000 0.242 167 G HA3 -0.207 3.753 3.960 0.001 0.000 0.242 167 G C -0.146 174.769 174.900 0.026 0.000 0.982 167 G CA -0.179 44.947 45.100 0.044 0.000 0.662 167 G HN 0.251 nan 8.290 nan 0.000 0.527 168 D N 0.087 120.495 120.400 0.012 0.000 2.264 168 D HA 0.558 5.198 4.640 0.001 0.000 0.249 168 D C 0.650 176.930 176.300 -0.033 0.000 1.070 168 D CA 0.072 54.069 54.000 -0.005 0.000 0.912 168 D CB 1.568 42.368 40.800 -0.001 0.000 1.193 168 D HN 0.282 nan 8.370 nan 0.000 0.427 169 I N 0.755 121.281 120.570 -0.074 0.000 2.493 169 I HA 0.318 4.489 4.170 0.001 0.000 0.298 169 I C -0.349 175.633 176.117 -0.224 0.000 0.998 169 I CA -0.915 60.271 61.300 -0.189 0.000 1.137 169 I CB 2.100 39.907 38.000 -0.323 0.000 1.310 169 I HN -0.091 nan 8.210 nan 0.000 0.445 170 V N 5.847 125.607 119.914 -0.257 0.000 2.525 170 V HA 0.355 4.475 4.120 0.001 0.000 0.299 170 V C -0.973 174.930 176.094 -0.319 0.000 1.034 170 V CA -0.693 61.463 62.300 -0.241 0.000 0.863 170 V CB 1.453 33.182 31.823 -0.157 0.000 0.999 170 V HN 0.413 nan 8.190 nan 0.000 0.423 171 Y N 4.284 124.474 120.300 -0.183 0.000 2.310 171 Y HA 0.659 5.210 4.550 0.001 0.000 0.326 171 Y C -0.283 175.486 175.900 -0.218 0.000 1.151 171 Y CA -0.188 57.864 58.100 -0.081 0.000 1.195 171 Y CB 1.039 39.451 38.460 -0.080 0.000 1.210 171 Y HN 0.536 nan 8.280 nan 0.000 0.483 172 Y N 0.581 120.987 120.300 0.177 0.000 2.576 172 Y HA 0.319 4.869 4.550 0.001 0.000 0.346 172 Y C -0.215 175.766 175.900 0.136 0.000 1.018 172 Y CA -1.320 56.850 58.100 0.117 0.000 1.050 172 Y CB 1.876 40.369 38.460 0.056 0.000 1.280 172 Y HN 0.604 nan 8.280 nan 0.000 0.474 173 N N 1.299 120.162 118.700 0.271 0.000 2.432 173 N HA 0.707 5.448 4.740 0.001 0.000 0.292 173 N C -1.634 173.968 175.510 0.154 0.000 1.193 173 N CA -0.580 52.581 53.050 0.186 0.000 0.878 173 N CB 1.474 40.040 38.487 0.131 0.000 1.252 173 N HN 0.630 nan 8.380 nan 0.000 0.520 174 M N 1.611 121.273 119.600 0.103 0.000 2.365 174 M HA 0.217 4.697 4.480 0.001 0.000 0.287 174 M C -1.688 174.645 176.300 0.055 0.000 1.154 174 M CA -0.481 54.867 55.300 0.080 0.000 0.941 174 M CB 2.181 34.832 32.600 0.086 0.000 1.704 174 M HN 0.762 nan 8.290 nan 0.000 0.479 175 T N -0.057 114.534 114.554 0.060 0.000 2.933 175 T HA 0.446 4.796 4.350 0.001 0.000 0.305 175 T C -1.022 173.738 174.700 0.100 0.000 1.092 175 T CA -0.641 61.498 62.100 0.065 0.000 1.008 175 T CB 1.532 70.427 68.868 0.047 0.000 1.102 175 T HN 0.533 nan 8.240 nan 0.000 0.469 176 Y N 2.462 122.734 120.300 -0.047 0.000 2.457 176 Y HA 0.535 5.085 4.550 0.001 0.000 0.341 176 Y C -0.685 175.190 175.900 -0.042 0.000 1.240 176 Y CA -0.349 57.719 58.100 -0.054 0.000 1.437 176 Y CB 0.463 38.863 38.460 -0.100 0.000 1.328 176 Y HN 0.700 nan 8.280 nan 0.000 0.588 177 V N 5.508 125.094 119.914 -0.547 0.000 2.932 177 V HA 0.324 4.444 4.120 0.001 0.000 0.307 177 V C -1.320 174.440 176.094 -0.556 0.000 1.147 177 V CA -1.292 60.750 62.300 -0.431 0.000 0.951 177 V CB 2.338 34.048 31.823 -0.189 0.000 1.031 177 V HN 0.616 nan 8.190 nan 0.000 0.426 178 K N 3.892 124.070 120.400 -0.370 0.000 2.530 178 K HA 0.629 4.949 4.320 0.001 0.000 0.230 178 K C -2.152 174.359 176.600 -0.148 0.000 1.002 178 K CA -1.086 55.041 56.287 -0.267 0.000 1.014 178 K CB 0.888 33.260 32.500 -0.213 0.000 1.286 178 K HN 0.524 nan 8.250 nan 0.000 0.480 179 P HA 0.000 nan 4.420 nan 0.000 0.216 179 P CA 0.000 63.054 63.100 -0.076 0.000 0.800 179 P CB 0.000 31.662 31.700 -0.064 0.000 0.726