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 3czx_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXSKIICLTA GHSNTDPGAV NGSDREADLA QDXRNIVASI LRNDYGLTVK DATA SEQUENCE TDGTGKGNXP LRDAVKLIRG SDVAIEFHTN AAANKTATGI EALSTPKNKR DATA SEQUENCE WCQVLGKAVA KKTGWKLRGE DGFKPDNAGQ HSRLAYAQAG GIVFEPFFIS DATA SEQUENCE NDTDLALFKT TKWGICRAIA DAIAXELGAA KV 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.618 177.584 0.057 0.000 1.274 0 A CA 0.000 52.071 52.037 0.056 0.000 0.836 0 A CB 0.000 19.036 19.000 0.060 0.000 0.831 3 K N 1.553 121.975 120.400 0.037 0.000 2.149 3 K HA 0.579 4.900 4.320 0.002 0.000 0.245 3 K C -0.224 176.392 176.600 0.026 0.000 1.024 3 K CA -0.133 56.176 56.287 0.036 0.000 0.899 3 K CB 0.421 32.952 32.500 0.053 0.000 1.038 3 K HN 0.459 nan 8.250 nan 0.000 0.496 4 I N 1.757 122.335 120.570 0.013 0.000 2.569 4 I HA 0.300 4.471 4.170 0.002 0.000 0.290 4 I C -0.604 175.499 176.117 -0.023 0.000 1.088 4 I CA -0.850 60.451 61.300 0.001 0.000 1.047 4 I CB 1.609 39.607 38.000 -0.003 0.000 1.237 4 I HN 0.304 nan 8.210 nan 0.000 0.421 5 I N 5.373 125.930 120.570 -0.021 0.000 2.412 5 I HA 0.355 4.526 4.170 0.002 0.000 0.296 5 I C -0.297 175.801 176.117 -0.032 0.000 0.987 5 I CA -0.414 60.855 61.300 -0.052 0.000 1.180 5 I CB 1.736 39.715 38.000 -0.035 0.000 1.340 5 I HN 0.540 nan 8.210 nan 0.000 0.455 6 C N 7.825 127.092 119.300 -0.055 0.000 2.322 6 C HA 0.765 5.226 4.460 0.002 0.000 0.324 6 C C -0.682 174.322 174.990 0.024 0.000 1.284 6 C CA -0.575 58.437 59.018 -0.009 0.000 1.606 6 C CB -0.446 27.280 27.740 -0.024 0.000 2.251 6 C HN 0.731 nan 8.230 nan 0.000 0.502 7 L N 6.667 127.938 121.223 0.080 0.000 2.409 7 L HA 0.689 5.029 4.340 0.002 0.000 0.272 7 L C 0.313 177.273 176.870 0.150 0.000 0.980 7 L CA -0.060 54.867 54.840 0.145 0.000 0.826 7 L CB 2.347 44.548 42.059 0.236 0.000 1.268 7 L HN 0.885 nan 8.230 nan 0.000 0.407 8 T N -0.450 114.189 114.554 0.143 0.000 2.864 8 T HA 0.897 5.248 4.350 0.002 0.000 0.289 8 T C -0.692 174.061 174.700 0.087 0.000 1.082 8 T CA -0.816 61.342 62.100 0.098 0.000 1.009 8 T CB 2.350 71.274 68.868 0.093 0.000 1.234 8 T HN 0.643 nan 8.240 nan 0.000 0.526 9 A N 0.070 122.898 122.820 0.013 0.000 2.365 9 A HA 0.880 5.201 4.320 0.002 0.000 0.318 9 A C 0.434 177.896 177.584 -0.203 0.000 1.091 9 A CA -0.529 51.482 52.037 -0.044 0.000 0.763 9 A CB 1.026 20.014 19.000 -0.019 0.000 1.248 9 A HN 1.364 nan 8.150 nan 0.000 0.442 10 G N 1.210 109.739 108.800 -0.452 0.000 2.467 10 G HA2 0.527 4.488 3.960 0.002 0.000 0.257 10 G HA3 0.527 4.488 3.960 0.002 0.000 0.257 10 G C -0.049 174.660 174.900 -0.319 0.000 1.227 10 G CA 0.360 45.029 45.100 -0.718 0.000 0.835 10 G HN 1.102 nan 8.290 nan 0.000 0.556 11 H N -1.131 117.844 119.070 -0.158 0.000 4.187 11 H HA -0.179 4.378 4.556 0.001 0.000 0.212 11 H C 0.332 175.618 175.328 -0.070 0.000 0.768 11 H CA 0.635 56.626 56.048 -0.094 0.000 1.046 11 H CB -1.385 28.310 29.762 -0.112 0.000 1.414 11 H HN 1.134 nan 8.280 nan 0.000 0.310 12 S N -0.713 115.043 115.700 0.093 0.000 2.704 12 S HA 0.391 4.862 4.470 0.002 0.000 0.296 12 S C 0.873 175.488 174.600 0.025 0.000 1.138 12 S CA -0.232 57.990 58.200 0.036 0.000 0.875 12 S CB 2.797 66.012 63.200 0.025 0.000 1.151 12 S HN 0.698 nan 8.310 nan 0.000 0.500 13 N N 0.977 119.684 118.700 0.012 0.000 2.120 13 N HA -0.126 4.615 4.740 0.002 0.000 0.188 13 N C 1.652 177.163 175.510 0.003 0.000 1.024 13 N CA 2.561 55.614 53.050 0.005 0.000 0.852 13 N CB -0.528 37.962 38.487 0.005 0.000 1.003 13 N HN 0.847 nan 8.380 nan 0.000 0.424 14 T N -4.487 110.071 114.554 0.006 0.000 3.081 14 T HA 0.106 4.457 4.350 0.002 0.000 0.250 14 T C 0.078 174.779 174.700 0.003 0.000 1.100 14 T CA 0.052 62.153 62.100 0.002 0.000 1.038 14 T CB 0.117 68.987 68.868 0.003 0.000 0.962 14 T HN 0.014 nan 8.240 nan 0.000 0.516 15 D N 2.133 122.541 120.400 0.013 0.000 2.443 15 D HA 0.299 4.940 4.640 0.002 0.000 0.281 15 D C -2.242 174.076 176.300 0.030 0.000 1.210 15 D CA -2.228 51.784 54.000 0.020 0.000 0.875 15 D CB 1.691 42.514 40.800 0.039 0.000 1.125 15 D HN 0.067 nan 8.370 nan 0.000 0.503 16 P HA 0.234 nan 4.420 nan 0.000 0.257 16 P C 0.811 177.946 177.300 -0.275 0.000 1.281 16 P CA 0.285 63.342 63.100 -0.073 0.000 0.826 16 P CB 0.482 32.142 31.700 -0.066 0.000 1.237 17 G N 0.868 109.413 108.800 -0.424 0.000 2.553 17 G HA2 -0.094 3.866 3.960 0.002 0.000 0.242 17 G HA3 -0.094 3.866 3.960 0.002 0.000 0.242 17 G C -0.095 174.569 174.900 -0.395 0.000 1.277 17 G CA -0.357 44.267 45.100 -0.794 0.000 0.910 17 G HN 0.459 nan 8.290 nan 0.000 0.576 18 A N -0.716 121.881 122.820 -0.371 0.000 2.445 18 A HA 0.696 5.017 4.320 0.002 0.000 0.242 18 A C 0.809 178.296 177.584 -0.162 0.000 1.075 18 A CA 0.926 52.835 52.037 -0.213 0.000 0.777 18 A CB 0.383 19.268 19.000 -0.192 0.000 1.013 18 A HN 2.410 nan 8.150 nan 0.000 0.493 19 V N 0.227 120.079 119.914 -0.102 0.000 2.876 19 V HA 0.800 4.921 4.120 0.002 0.000 0.312 19 V C -0.760 175.312 176.094 -0.036 0.000 1.085 19 V CA -1.012 61.248 62.300 -0.066 0.000 0.945 19 V CB 2.193 33.984 31.823 -0.054 0.000 1.017 19 V HN 0.870 nan 8.190 nan 0.000 0.428 20 N N 2.128 120.820 118.700 -0.014 0.000 2.577 20 N HA 0.580 5.321 4.740 0.002 0.000 0.275 20 N C 0.428 175.945 175.510 0.012 0.000 1.091 20 N CA 0.888 53.942 53.050 0.006 0.000 0.843 20 N CB 1.551 40.053 38.487 0.026 0.000 1.295 20 N HN 1.667 nan 8.380 nan 0.000 0.530 21 G N 2.901 111.705 108.800 0.006 0.000 2.622 21 G HA2 -0.357 3.604 3.960 0.002 0.000 0.307 21 G HA3 -0.357 3.604 3.960 0.002 0.000 0.307 21 G C 0.689 175.593 174.900 0.006 0.000 1.226 21 G CA 0.929 46.034 45.100 0.008 0.000 0.997 21 G HN 1.170 nan 8.290 nan 0.000 0.551 22 S N 0.471 116.179 115.700 0.013 0.000 2.577 22 S HA 0.324 4.795 4.470 0.002 0.000 0.219 22 S C 0.151 174.761 174.600 0.017 0.000 0.962 22 S CA 0.748 58.955 58.200 0.012 0.000 0.921 22 S CB 0.300 63.509 63.200 0.014 0.000 0.789 22 S HN 0.546 nan 8.310 nan 0.000 0.497 23 D N 2.609 123.023 120.400 0.023 0.000 2.277 23 D HA 0.327 4.968 4.640 0.002 0.000 0.249 23 D C -0.109 176.193 176.300 0.004 0.000 1.134 23 D CA 0.015 54.034 54.000 0.032 0.000 0.863 23 D CB 1.039 41.875 40.800 0.061 0.000 1.143 23 D HN 0.364 nan 8.370 nan 0.000 0.458 24 R N 1.561 122.055 120.500 -0.009 0.000 2.670 24 R HA 0.158 4.499 4.340 0.002 0.000 0.289 24 R C 1.024 177.278 176.300 -0.077 0.000 0.965 24 R CA -0.722 55.348 56.100 -0.050 0.000 0.899 24 R CB 2.166 32.438 30.300 -0.048 0.000 1.173 24 R HN 0.450 nan 8.270 nan 0.000 0.456 25 E N 2.603 122.718 120.200 -0.142 0.000 2.070 25 E HA -0.283 4.068 4.350 0.002 0.000 0.197 25 E C 1.574 178.095 176.600 -0.131 0.000 1.004 25 E CA 2.059 58.347 56.400 -0.187 0.000 0.805 25 E CB 0.047 29.566 29.700 -0.301 0.000 0.744 25 E HN 0.747 nan 8.360 nan 0.000 0.451 26 A N 1.094 123.853 122.820 -0.102 0.000 1.940 26 A HA -0.243 4.078 4.320 0.002 0.000 0.219 26 A C 1.795 179.357 177.584 -0.036 0.000 1.176 26 A CA 2.043 54.057 52.037 -0.037 0.000 0.631 26 A CB -0.510 18.486 19.000 -0.007 0.000 0.814 26 A HN 0.349 nan 8.150 nan 0.000 0.446 27 D N -0.028 120.354 120.400 -0.030 0.000 2.137 27 D HA -0.042 4.599 4.640 0.002 0.000 0.202 27 D C 2.013 178.313 176.300 0.001 0.000 0.970 27 D CA 0.951 54.947 54.000 -0.007 0.000 0.837 27 D CB -0.415 40.390 40.800 0.008 0.000 0.981 27 D HN 0.460 nan 8.370 nan 0.000 0.475 28 L N 0.891 122.112 121.223 -0.004 0.000 2.046 28 L HA -0.117 4.224 4.340 0.002 0.000 0.208 28 L C 2.563 179.399 176.870 -0.057 0.000 1.077 28 L CA 1.105 55.951 54.840 0.011 0.000 0.747 28 L CB -0.510 41.515 42.059 -0.056 0.000 0.896 28 L HN -0.031 nan 8.230 nan 0.000 0.432 29 A N -0.282 122.482 122.820 -0.093 0.000 1.902 29 A HA -0.280 4.041 4.320 0.002 0.000 0.217 29 A C 2.315 179.858 177.584 -0.068 0.000 1.181 29 A CA 1.863 53.852 52.037 -0.081 0.000 0.623 29 A CB -0.595 18.343 19.000 -0.104 0.000 0.818 29 A HN 0.520 nan 8.150 nan 0.000 0.443 30 Q N -0.038 119.731 119.800 -0.052 0.000 2.084 30 Q HA -0.164 4.177 4.340 0.002 0.000 0.202 30 Q C 0.152 176.105 176.000 -0.078 0.000 0.978 30 Q CA 1.280 57.056 55.803 -0.045 0.000 0.844 30 Q CB -0.233 28.491 28.738 -0.023 0.000 0.898 30 Q HN 0.562 nan 8.270 nan 0.000 0.426 34 N N 1.539 120.173 118.700 -0.110 0.000 2.142 34 N HA 0.013 4.754 4.740 0.002 0.000 0.186 34 N C 1.910 177.373 175.510 -0.079 0.000 1.023 34 N CA 1.808 54.820 53.050 -0.063 0.000 0.852 34 N CB -0.128 38.326 38.487 -0.055 0.000 0.998 34 N HN 0.343 nan 8.380 nan 0.000 0.424 35 I N 0.037 120.493 120.570 -0.191 0.000 2.286 35 I HA -0.163 4.008 4.170 0.002 0.000 0.245 35 I C 1.958 178.035 176.117 -0.067 0.000 1.104 35 I CA 0.589 61.767 61.300 -0.204 0.000 1.397 35 I CB -0.203 37.485 38.000 -0.521 0.000 1.072 35 I HN -0.100 nan 8.210 nan 0.000 0.417 36 V N 1.207 121.064 119.914 -0.094 0.000 2.343 36 V HA -0.301 3.820 4.120 0.002 0.000 0.247 36 V C 2.747 178.889 176.094 0.080 0.000 1.051 36 V CA 2.034 64.348 62.300 0.023 0.000 1.036 36 V CB -1.087 30.764 31.823 0.046 0.000 0.654 36 V HN 0.492 nan 8.190 nan 0.000 0.451 37 A N 0.768 123.625 122.820 0.062 0.000 1.902 37 A HA -0.221 4.100 4.320 0.002 0.000 0.217 37 A C 2.578 180.217 177.584 0.091 0.000 1.181 37 A CA 2.374 54.462 52.037 0.083 0.000 0.623 37 A CB -0.802 18.241 19.000 0.071 0.000 0.818 37 A HN 0.689 nan 8.150 nan 0.000 0.443 38 S N -0.013 115.738 115.700 0.085 0.000 2.383 38 S HA -0.101 4.370 4.470 0.002 0.000 0.227 38 S C 1.888 176.566 174.600 0.130 0.000 1.026 38 S CA 1.379 59.641 58.200 0.104 0.000 0.981 38 S CB -0.720 62.551 63.200 0.119 0.000 0.818 38 S HN 0.476 nan 8.310 nan 0.000 0.472 39 I N 1.358 122.019 120.570 0.152 0.000 2.202 39 I HA -0.110 4.061 4.170 0.002 0.000 0.242 39 I C 2.454 178.729 176.117 0.263 0.000 1.091 39 I CA 1.111 62.529 61.300 0.196 0.000 1.368 39 I CB -0.423 37.707 38.000 0.217 0.000 1.058 39 I HN 0.270 nan 8.210 nan 0.000 0.410 40 L N 0.160 121.520 121.223 0.228 0.000 2.083 40 L HA -0.190 4.151 4.340 0.002 0.000 0.209 40 L C 2.763 179.758 176.870 0.209 0.000 1.083 40 L CA 1.431 56.412 54.840 0.234 0.000 0.752 40 L CB -0.516 41.618 42.059 0.126 0.000 0.899 40 L HN 0.176 nan 8.230 nan 0.000 0.433 41 R N -0.385 120.203 120.500 0.147 0.000 2.052 41 R HA -0.051 4.290 4.340 0.002 0.000 0.226 41 R C 2.146 178.508 176.300 0.104 0.000 1.145 41 R CA 1.325 57.493 56.100 0.112 0.000 0.952 41 R CB -0.244 30.108 30.300 0.086 0.000 0.847 41 R HN 0.343 nan 8.270 nan 0.000 0.431 42 N N 0.420 119.177 118.700 0.096 0.000 2.250 42 N HA -0.088 4.653 4.740 0.002 0.000 0.181 42 N C 0.933 176.463 175.510 0.033 0.000 1.017 42 N CA 1.169 54.256 53.050 0.062 0.000 0.866 42 N CB -0.030 38.492 38.487 0.060 0.000 0.985 42 N HN 0.197 nan 8.380 nan 0.000 0.429 43 D N -0.888 119.532 120.400 0.033 0.000 2.277 43 D HA 0.025 4.666 4.640 0.002 0.000 0.209 43 D C 1.104 177.268 176.300 -0.228 0.000 0.970 43 D CA 0.633 54.569 54.000 -0.106 0.000 0.874 43 D CB -0.032 40.678 40.800 -0.150 0.000 0.982 43 D HN 0.314 nan 8.370 nan 0.000 0.504 44 Y N -0.031 120.299 120.300 0.051 0.000 2.458 44 Y HA 0.272 4.822 4.550 0.001 0.000 0.254 44 Y C 1.672 177.599 175.900 0.045 0.000 1.120 44 Y CA 0.232 58.362 58.100 0.050 0.000 1.282 44 Y CB 0.845 39.341 38.460 0.061 0.000 1.109 44 Y HN -0.009 nan 8.280 nan 0.000 0.526 45 G N 1.294 110.188 108.800 0.156 0.000 2.179 45 G HA2 -0.296 3.664 3.960 0.002 0.000 0.257 45 G HA3 -0.296 3.664 3.960 0.002 0.000 0.257 45 G C -0.033 174.932 174.900 0.108 0.000 1.010 45 G CA 0.251 45.415 45.100 0.106 0.000 0.736 45 G HN 0.253 nan 8.290 nan 0.000 0.513 46 L N -0.036 121.266 121.223 0.132 0.000 2.399 46 L HA 0.520 4.861 4.340 0.002 0.000 0.265 46 L C 0.834 177.749 176.870 0.075 0.000 1.089 46 L CA -0.691 54.208 54.840 0.099 0.000 0.802 46 L CB 1.164 43.281 42.059 0.097 0.000 1.180 46 L HN 0.066 nan 8.230 nan 0.000 0.454 47 T N 1.795 116.382 114.554 0.056 0.000 2.729 47 T HA 0.405 4.756 4.350 0.002 0.000 0.296 47 T C -0.177 174.546 174.700 0.038 0.000 0.928 47 T CA -0.310 61.816 62.100 0.044 0.000 1.045 47 T CB 0.845 69.733 68.868 0.034 0.000 0.902 47 T HN 0.214 nan 8.240 nan 0.000 0.500 48 V N 4.699 124.638 119.914 0.041 0.000 2.540 48 V HA 0.451 4.572 4.120 0.002 0.000 0.302 48 V C -0.046 176.069 176.094 0.035 0.000 1.035 48 V CA -1.064 61.259 62.300 0.039 0.000 0.873 48 V CB 1.964 33.820 31.823 0.056 0.000 0.992 48 V HN 0.719 nan 8.190 nan 0.000 0.428 49 K N 2.749 123.166 120.400 0.028 0.000 2.185 49 K HA 0.759 5.080 4.320 0.002 0.000 0.269 49 K C -0.099 176.525 176.600 0.040 0.000 0.987 49 K CA -0.430 55.873 56.287 0.027 0.000 0.865 49 K CB 1.987 34.495 32.500 0.013 0.000 1.090 49 K HN 0.955 nan 8.250 nan 0.000 0.450 50 T N -2.330 112.250 114.554 0.044 0.000 2.838 50 T HA 0.200 4.551 4.350 0.002 0.000 0.292 50 T C -0.104 174.626 174.700 0.049 0.000 1.113 50 T CA -0.903 61.231 62.100 0.057 0.000 1.008 50 T CB 1.201 70.105 68.868 0.059 0.000 1.259 50 T HN 0.571 nan 8.240 nan 0.000 0.520 51 D N -0.535 119.898 120.400 0.054 0.000 2.370 51 D HA 0.420 5.061 4.640 0.002 0.000 0.230 51 D C 1.140 177.460 176.300 0.033 0.000 1.143 51 D CA 0.346 54.372 54.000 0.043 0.000 0.834 51 D CB -0.645 40.181 40.800 0.045 0.000 0.944 51 D HN 1.321 nan 8.370 nan 0.000 0.504 52 G N 0.287 109.108 108.800 0.034 0.000 2.526 52 G HA2 -0.183 3.778 3.960 0.002 0.000 0.250 52 G HA3 -0.183 3.778 3.960 0.002 0.000 0.250 52 G C 0.519 175.436 174.900 0.028 0.000 1.289 52 G CA 0.066 45.183 45.100 0.029 0.000 0.947 52 G HN 0.444 nan 8.290 nan 0.000 0.517 53 T N -1.657 112.911 114.554 0.023 0.000 3.054 53 T HA 0.574 4.925 4.350 0.002 0.000 0.255 53 T C 1.490 176.198 174.700 0.015 0.000 1.035 53 T CA 1.292 63.404 62.100 0.020 0.000 0.941 53 T CB 0.478 69.360 68.868 0.025 0.000 1.026 53 T HN 1.808 nan 8.240 nan 0.000 0.533 54 G N 1.805 110.614 108.800 0.014 0.000 2.582 54 G HA2 0.487 4.448 3.960 0.002 0.000 0.232 54 G HA3 0.487 4.448 3.960 0.002 0.000 0.232 54 G C -0.200 174.703 174.900 0.006 0.000 1.458 54 G CA -0.804 44.303 45.100 0.011 0.000 1.062 54 G HN 0.210 nan 8.290 nan 0.000 0.566 55 K N -0.448 119.955 120.400 0.005 0.000 2.118 55 K HA 0.411 4.732 4.320 0.002 0.000 0.240 55 K C 0.792 177.391 176.600 -0.002 0.000 1.035 55 K CA 0.018 56.305 56.287 -0.000 0.000 0.899 55 K CB 0.463 32.965 32.500 0.003 0.000 1.085 55 K HN 0.512 nan 8.250 nan 0.000 0.498 56 G N -0.547 108.245 108.800 -0.014 0.000 3.019 56 G HA2 0.264 4.225 3.960 0.002 0.000 0.152 56 G HA3 0.264 4.225 3.960 0.002 0.000 0.152 56 G C -0.091 174.791 174.900 -0.030 0.000 1.320 56 G CA -0.063 45.021 45.100 -0.027 0.000 1.013 56 G HN 0.672 nan 8.290 nan 0.000 0.593 60 L N 1.638 122.881 121.223 0.034 0.000 2.043 60 L HA -0.119 4.222 4.340 0.002 0.000 0.212 60 L C 2.268 179.140 176.870 0.003 0.000 1.075 60 L CA 2.171 57.030 54.840 0.031 0.000 0.752 60 L CB -0.288 41.786 42.059 0.024 0.000 0.891 60 L HN 0.547 nan 8.230 nan 0.000 0.432 61 R N -0.776 119.724 120.500 0.000 0.000 2.096 61 R HA -0.166 4.175 4.340 0.002 0.000 0.235 61 R C 1.824 178.116 176.300 -0.013 0.000 1.127 61 R CA 1.861 57.955 56.100 -0.010 0.000 0.968 61 R CB -0.266 30.031 30.300 -0.006 0.000 0.861 61 R HN 0.476 nan 8.270 nan 0.000 0.440 62 D N 0.093 120.492 120.400 -0.002 0.000 2.123 62 D HA -0.078 4.563 4.640 0.002 0.000 0.200 62 D C 1.762 178.059 176.300 -0.004 0.000 0.976 62 D CA 1.359 55.359 54.000 -0.000 0.000 0.831 62 D CB -0.220 40.586 40.800 0.010 0.000 0.974 62 D HN 0.379 nan 8.370 nan 0.000 0.469 63 A N 0.998 123.823 122.820 0.008 0.000 1.902 63 A HA -0.119 4.202 4.320 0.002 0.000 0.217 63 A C 2.527 180.048 177.584 -0.105 0.000 1.181 63 A CA 1.114 53.154 52.037 0.005 0.000 0.623 63 A CB -0.753 18.314 19.000 0.111 0.000 0.818 63 A HN 0.130 nan 8.150 nan 0.000 0.443 64 V N 0.382 120.228 119.914 -0.112 0.000 2.490 64 V HA -0.270 3.851 4.120 0.002 0.000 0.250 64 V C 2.482 178.510 176.094 -0.111 0.000 1.061 64 V CA 2.294 64.504 62.300 -0.150 0.000 1.064 64 V CB -0.726 31.027 31.823 -0.117 0.000 0.670 64 V HN 0.701 nan 8.190 nan 0.000 0.461 65 K N 0.210 120.568 120.400 -0.070 0.000 2.044 65 K HA -0.199 4.122 4.320 0.002 0.000 0.210 65 K C 2.105 178.670 176.600 -0.058 0.000 1.049 65 K CA 1.747 58.002 56.287 -0.053 0.000 0.927 65 K CB -0.235 32.246 32.500 -0.032 0.000 0.713 65 K HN 0.417 nan 8.250 nan 0.000 0.443 66 L N 0.677 121.865 121.223 -0.059 0.000 2.046 66 L HA -0.179 4.162 4.340 0.002 0.000 0.208 66 L C 2.473 179.287 176.870 -0.094 0.000 1.077 66 L CA 1.094 55.900 54.840 -0.056 0.000 0.747 66 L CB -0.460 41.583 42.059 -0.028 0.000 0.896 66 L HN 0.247 nan 8.230 nan 0.000 0.432 67 I N -0.511 119.964 120.570 -0.158 0.000 2.163 67 I HA -0.277 3.894 4.170 0.002 0.000 0.243 67 I C 2.782 178.815 176.117 -0.140 0.000 1.085 67 I CA 1.167 62.343 61.300 -0.206 0.000 1.347 67 I CB -0.372 37.427 38.000 -0.334 0.000 1.044 67 I HN 0.246 nan 8.210 nan 0.000 0.408 68 R N 0.683 121.115 120.500 -0.114 0.000 2.148 68 R HA -0.044 4.297 4.340 0.002 0.000 0.227 68 R C 1.926 178.189 176.300 -0.060 0.000 1.103 68 R CA 1.313 57.365 56.100 -0.080 0.000 0.983 68 R CB -0.729 29.532 30.300 -0.066 0.000 0.874 68 R HN 0.414 nan 8.270 nan 0.000 0.451 69 G N 0.623 109.389 108.800 -0.057 0.000 3.371 69 G HA2 0.011 3.972 3.960 0.002 0.000 0.248 69 G HA3 0.011 3.972 3.960 0.002 0.000 0.248 69 G C 0.072 174.948 174.900 -0.039 0.000 1.161 69 G CA -0.009 45.067 45.100 -0.040 0.000 0.796 69 G HN 0.297 nan 8.290 nan 0.000 0.539 70 S N -1.557 114.109 115.700 -0.057 0.000 2.634 70 S HA 0.445 4.915 4.470 0.002 0.000 0.296 70 S C -0.028 174.533 174.600 -0.065 0.000 1.104 70 S CA -0.719 57.445 58.200 -0.061 0.000 0.920 70 S CB 2.358 65.509 63.200 -0.083 0.000 1.111 70 S HN -0.065 nan 8.310 nan 0.000 0.493 71 D N -0.145 120.220 120.400 -0.058 0.000 2.271 71 D HA 0.156 4.797 4.640 0.002 0.000 0.206 71 D C 0.274 176.498 176.300 -0.127 0.000 0.967 71 D CA 0.975 54.955 54.000 -0.032 0.000 0.867 71 D CB 0.696 41.516 40.800 0.033 0.000 0.960 71 D HN 0.306 nan 8.370 nan 0.000 0.509 72 V N -0.275 119.478 119.914 -0.270 0.000 2.932 72 V HA 0.650 4.771 4.120 0.002 0.000 0.307 72 V C -1.887 173.984 176.094 -0.373 0.000 1.147 72 V CA -0.696 61.269 62.300 -0.558 0.000 0.951 72 V CB 2.128 33.205 31.823 -1.243 0.000 1.031 72 V HN 0.046 nan 8.190 nan 0.000 0.426 73 A N 6.841 129.462 122.820 -0.332 0.000 2.381 73 A HA 0.911 5.232 4.320 0.002 0.000 0.299 73 A C -1.344 176.184 177.584 -0.095 0.000 1.049 73 A CA -0.421 51.516 52.037 -0.166 0.000 0.715 73 A CB 1.259 20.163 19.000 -0.161 0.000 1.222 73 A HN 0.827 nan 8.150 nan 0.000 0.428 74 I N 1.424 121.953 120.570 -0.067 0.000 2.499 74 I HA 0.380 4.551 4.170 0.002 0.000 0.288 74 I C -0.265 175.696 176.117 -0.260 0.000 1.048 74 I CA -0.270 60.909 61.300 -0.202 0.000 1.062 74 I CB 2.290 40.040 38.000 -0.416 0.000 1.238 74 I HN 0.801 nan 8.210 nan 0.000 0.426 75 E N 5.748 125.704 120.200 -0.407 0.000 2.151 75 E HA 0.465 4.816 4.350 0.002 0.000 0.275 75 E C -1.463 174.934 176.600 -0.338 0.000 0.936 75 E CA -0.649 55.461 56.400 -0.484 0.000 0.777 75 E CB 1.079 30.208 29.700 -0.951 0.000 1.108 75 E HN 0.307 nan 8.360 nan 0.000 0.401 76 F N 3.680 123.595 119.950 -0.059 0.000 2.410 76 F HA 0.325 4.853 4.527 0.001 0.000 0.348 76 F C 0.793 176.475 175.800 -0.195 0.000 1.106 76 F CA -0.035 57.930 58.000 -0.059 0.000 1.163 76 F CB 0.794 39.751 39.000 -0.073 0.000 1.129 76 F HN 0.415 nan 8.300 nan 0.000 0.516 77 H N -0.229 118.812 119.070 -0.049 0.000 2.949 77 H HA 0.489 5.046 4.556 0.001 0.000 0.356 77 H C -0.725 174.424 175.328 -0.299 0.000 1.212 77 H CA -0.798 55.192 56.048 -0.096 0.000 1.136 77 H CB 2.479 32.226 29.762 -0.025 0.000 1.869 77 H HN 0.544 nan 8.280 nan 0.000 0.556 78 T N -0.443 113.963 114.554 -0.247 0.000 2.863 78 T HA 0.265 4.616 4.350 0.002 0.000 0.285 78 T C 0.169 174.589 174.700 -0.467 0.000 1.009 78 T CA -1.019 60.729 62.100 -0.587 0.000 0.989 78 T CB 2.016 70.457 68.868 -0.711 0.000 1.004 78 T HN 0.375 nan 8.240 nan 0.000 0.455 79 N N 0.691 118.978 118.700 -0.688 0.000 2.381 79 N HA 0.675 5.416 4.740 0.002 0.000 0.254 79 N C -0.669 174.444 175.510 -0.662 0.000 1.264 79 N CA -0.136 52.401 53.050 -0.854 0.000 0.942 79 N CB 1.317 38.781 38.487 -1.706 0.000 1.190 79 N HN 1.122 nan 8.380 nan 0.000 0.495 80 A N -0.418 122.138 122.820 -0.441 0.000 2.604 80 A HA 0.789 5.110 4.320 0.002 0.000 0.295 80 A C -1.639 176.043 177.584 0.162 0.000 1.067 80 A CA -0.363 51.658 52.037 -0.027 0.000 0.683 80 A CB 1.016 19.966 19.000 -0.083 0.000 1.281 80 A HN 0.760 nan 8.150 nan 0.000 0.407 81 A N -0.189 122.770 122.820 0.232 0.000 2.587 81 A HA 0.828 5.149 4.320 0.002 0.000 0.293 81 A C 0.710 178.331 177.584 0.061 0.000 1.087 81 A CA 0.209 52.338 52.037 0.153 0.000 0.692 81 A CB 0.726 19.826 19.000 0.168 0.000 1.291 81 A HN 2.379 nan 8.150 nan 0.000 0.407 82 A N 0.817 123.654 122.820 0.028 0.000 1.933 82 A HA -0.040 4.281 4.320 0.002 0.000 0.218 82 A C 1.112 178.693 177.584 -0.005 0.000 1.175 82 A CA 1.771 53.812 52.037 0.007 0.000 0.628 82 A CB -0.565 18.435 19.000 0.001 0.000 0.814 82 A HN 0.944 nan 8.150 nan 0.000 0.444 83 N N 0.792 119.482 118.700 -0.016 0.000 2.399 83 N HA 0.051 4.792 4.740 0.002 0.000 0.259 83 N C 0.329 175.803 175.510 -0.061 0.000 1.160 83 N CA -0.027 52.996 53.050 -0.043 0.000 0.946 83 N CB 0.539 38.987 38.487 -0.065 0.000 1.156 83 N HN 0.075 nan 8.380 nan 0.000 0.489 84 K N 1.590 121.964 120.400 -0.044 0.000 2.525 84 K HA 0.001 4.322 4.320 0.002 0.000 0.192 84 K C 0.975 177.533 176.600 -0.069 0.000 1.029 84 K CA 0.545 56.809 56.287 -0.038 0.000 1.029 84 K CB -0.331 32.160 32.500 -0.015 0.000 0.814 84 K HN 0.708 nan 8.250 nan 0.000 0.503 85 T N -2.731 111.763 114.554 -0.101 0.000 3.054 85 T HA 0.352 4.703 4.350 0.002 0.000 0.255 85 T C 0.776 175.340 174.700 -0.228 0.000 1.035 85 T CA -0.329 61.696 62.100 -0.125 0.000 0.941 85 T CB 0.173 68.993 68.868 -0.080 0.000 1.026 85 T HN 0.065 nan 8.240 nan 0.000 0.533 86 A N 1.393 124.014 122.820 -0.332 0.000 2.565 86 A HA 0.492 4.812 4.320 0.002 0.000 0.237 86 A C 0.483 177.493 177.584 -0.957 0.000 1.053 86 A CA 0.281 51.936 52.037 -0.638 0.000 0.755 86 A CB -0.210 18.330 19.000 -0.766 0.000 0.980 86 A HN 0.464 nan 8.150 nan 0.000 0.506 87 T N 0.454 114.504 114.554 -0.840 0.000 2.894 87 T HA 0.716 5.067 4.350 0.002 0.000 0.309 87 T C -0.281 174.309 174.700 -0.183 0.000 1.208 87 T CA 0.808 62.616 62.100 -0.487 0.000 1.016 87 T CB 1.277 70.010 68.868 -0.225 0.000 1.192 87 T HN 2.649 nan 8.240 nan 0.000 0.491 88 G N 1.921 110.744 108.800 0.038 0.000 2.347 88 G HA2 0.220 4.181 3.960 0.002 0.000 0.477 88 G HA3 0.220 4.181 3.960 0.002 0.000 0.477 88 G C -1.757 173.265 174.900 0.204 0.000 1.349 88 G CA -0.659 44.527 45.100 0.145 0.000 1.000 88 G HN 0.865 nan 8.290 nan 0.000 0.605 89 I N 1.430 122.132 120.570 0.221 0.000 2.377 89 I HA 0.558 4.729 4.170 0.002 0.000 0.293 89 I C 0.250 176.492 176.117 0.207 0.000 0.987 89 I CA -0.521 60.917 61.300 0.230 0.000 1.185 89 I CB 1.752 39.967 38.000 0.358 0.000 1.341 89 I HN 0.741 nan 8.210 nan 0.000 0.455 90 E N 5.482 125.782 120.200 0.167 0.000 2.408 90 E HA 0.859 5.210 4.350 0.002 0.000 0.275 90 E C -1.652 175.083 176.600 0.226 0.000 0.935 90 E CA -1.341 55.149 56.400 0.151 0.000 0.775 90 E CB 2.451 32.177 29.700 0.042 0.000 1.277 90 E HN 0.525 nan 8.360 nan 0.000 0.455 91 A N 1.939 124.856 122.820 0.161 0.000 2.375 91 A HA 0.540 4.861 4.320 0.002 0.000 0.295 91 A C -1.594 175.968 177.584 -0.037 0.000 1.066 91 A CA -0.721 51.391 52.037 0.124 0.000 0.722 91 A CB 1.206 20.236 19.000 0.049 0.000 1.206 91 A HN 0.468 nan 8.150 nan 0.000 0.435 92 L N 2.464 123.620 121.223 -0.112 0.000 2.282 92 L HA 0.844 5.185 4.340 0.002 0.000 0.288 92 L C 0.053 176.866 176.870 -0.095 0.000 1.033 92 L CA 0.581 55.303 54.840 -0.197 0.000 0.807 92 L CB 1.316 43.219 42.059 -0.261 0.000 1.209 92 L HN 0.786 nan 8.230 nan 0.000 0.423 93 S N 1.404 117.088 115.700 -0.028 0.000 2.703 93 S HA 0.589 5.059 4.470 0.002 0.000 0.273 93 S C -0.877 173.834 174.600 0.185 0.000 1.178 93 S CA -0.079 58.178 58.200 0.094 0.000 0.838 93 S CB 0.981 64.274 63.200 0.154 0.000 1.178 93 S HN 0.887 nan 8.310 nan 0.000 0.494 94 T N 1.313 115.957 114.554 0.151 0.000 2.900 94 T HA 0.304 4.655 4.350 0.002 0.000 0.307 94 T C -2.065 172.786 174.700 0.252 0.000 1.065 94 T CA -0.692 61.500 62.100 0.154 0.000 1.105 94 T CB 0.186 69.096 68.868 0.070 0.000 0.979 94 T HN 0.320 nan 8.240 nan 0.000 0.544 95 P HA -0.169 nan 4.420 nan 0.000 0.216 95 P C 1.676 178.939 177.300 -0.060 0.000 1.153 95 P CA 0.999 64.162 63.100 0.106 0.000 0.858 95 P CB 0.026 31.781 31.700 0.092 0.000 0.789 96 K N -0.099 120.299 120.400 -0.003 0.000 2.211 96 K HA -0.173 4.148 4.320 0.002 0.000 0.204 96 K C 1.211 177.795 176.600 -0.027 0.000 1.047 96 K CA 1.440 57.714 56.287 -0.022 0.000 0.935 96 K CB -0.793 31.708 32.500 0.001 0.000 0.728 96 K HN 0.194 nan 8.250 nan 0.000 0.452 97 N N 0.584 119.284 118.700 -0.001 0.000 2.251 97 N HA -0.015 4.726 4.740 0.002 0.000 0.217 97 N C 1.284 176.785 175.510 -0.015 0.000 1.124 97 N CA -0.153 52.925 53.050 0.046 0.000 0.843 97 N CB 0.291 38.832 38.487 0.089 0.000 1.024 97 N HN 0.201 nan 8.380 nan 0.000 0.501 98 K N 1.213 121.437 120.400 -0.293 0.000 2.074 98 K HA -0.227 4.094 4.320 0.002 0.000 0.209 98 K C 2.096 178.541 176.600 -0.257 0.000 1.048 98 K CA 1.295 57.194 56.287 -0.646 0.000 0.926 98 K CB 0.043 31.969 32.500 -0.957 0.000 0.713 98 K HN 0.040 nan 8.250 nan 0.000 0.444 99 R N 0.130 120.527 120.500 -0.173 0.000 2.083 99 R HA -0.159 4.182 4.340 0.002 0.000 0.237 99 R C 1.892 178.137 176.300 -0.092 0.000 1.137 99 R CA 2.235 58.245 56.100 -0.151 0.000 0.951 99 R CB -1.089 29.094 30.300 -0.194 0.000 0.851 99 R HN 0.413 nan 8.270 nan 0.000 0.434 100 W N -0.145 121.096 121.300 -0.099 0.000 2.338 100 W HA -0.251 4.410 4.660 0.002 0.000 0.304 100 W C 2.480 178.930 176.519 -0.115 0.000 1.212 100 W CA 1.196 58.484 57.345 -0.096 0.000 1.264 100 W CB -0.436 28.972 29.460 -0.087 0.000 1.142 100 W HN 0.198 nan 8.180 nan 0.000 0.512 101 C N -0.785 118.625 119.300 0.183 0.000 2.429 101 C HA -0.223 4.237 4.460 0.002 0.000 0.277 101 C C 2.450 177.477 174.990 0.063 0.000 1.262 101 C CA 1.144 60.220 59.018 0.098 0.000 1.733 101 C CB -1.312 26.598 27.740 0.283 0.000 2.010 101 C HN 0.428 nan 8.230 nan 0.000 0.483 102 Q N 0.025 119.865 119.800 0.067 0.000 2.123 102 Q HA -0.116 4.225 4.340 0.002 0.000 0.199 102 Q C 2.364 178.380 176.000 0.026 0.000 0.966 102 Q CA 1.237 57.072 55.803 0.052 0.000 0.845 102 Q CB -0.229 28.516 28.738 0.012 0.000 0.907 102 Q HN 0.574 nan 8.270 nan 0.000 0.439 103 V N 1.390 121.299 119.914 -0.008 0.000 2.287 103 V HA -0.294 3.826 4.120 0.002 0.000 0.248 103 V C 2.208 178.329 176.094 0.044 0.000 1.053 103 V CA 1.730 64.020 62.300 -0.018 0.000 1.027 103 V CB -0.563 31.192 31.823 -0.114 0.000 0.646 103 V HN 0.338 nan 8.190 nan 0.000 0.447 104 L N 0.128 121.364 121.223 0.021 0.000 2.017 104 L HA -0.081 4.260 4.340 0.002 0.000 0.208 104 L C 2.679 179.594 176.870 0.075 0.000 1.073 104 L CA 1.898 56.690 54.840 -0.079 0.000 0.745 104 L CB -1.230 40.474 42.059 -0.591 0.000 0.894 104 L HN 0.465 nan 8.230 nan 0.000 0.432 105 G N -0.054 108.795 108.800 0.082 0.000 2.421 105 G HA2 -0.225 3.736 3.960 0.002 0.000 0.216 105 G HA3 -0.225 3.736 3.960 0.002 0.000 0.216 105 G C 1.677 176.728 174.900 0.253 0.000 1.171 105 G CA 0.572 45.848 45.100 0.294 0.000 0.775 105 G HN 0.291 nan 8.290 nan 0.000 0.543 106 K N 0.656 121.152 120.400 0.160 0.000 2.097 106 K HA 0.090 4.411 4.320 0.002 0.000 0.206 106 K C 2.915 179.595 176.600 0.133 0.000 1.049 106 K CA 0.895 57.261 56.287 0.131 0.000 0.933 106 K CB -0.218 32.330 32.500 0.080 0.000 0.717 106 K HN 0.257 nan 8.250 nan 0.000 0.442 107 A N 1.024 123.928 122.820 0.141 0.000 1.908 107 A HA -0.159 4.162 4.320 0.002 0.000 0.218 107 A C 2.377 180.063 177.584 0.170 0.000 1.181 107 A CA 1.657 53.780 52.037 0.143 0.000 0.627 107 A CB -0.727 18.366 19.000 0.156 0.000 0.818 107 A HN 0.086 nan 8.150 nan 0.000 0.445 108 V N -0.402 119.668 119.914 0.260 0.000 2.379 108 V HA -0.180 3.941 4.120 0.002 0.000 0.245 108 V C 3.040 179.233 176.094 0.165 0.000 1.044 108 V CA 1.740 64.198 62.300 0.263 0.000 1.036 108 V CB -1.148 30.951 31.823 0.459 0.000 0.664 108 V HN 0.629 nan 8.190 nan 0.000 0.453 109 A N -0.276 122.668 122.820 0.206 0.000 1.883 109 A HA -0.254 4.067 4.320 0.002 0.000 0.217 109 A C 2.307 179.930 177.584 0.066 0.000 1.186 109 A CA 2.009 54.143 52.037 0.161 0.000 0.624 109 A CB -0.473 18.634 19.000 0.178 0.000 0.822 109 A HN 0.496 nan 8.150 nan 0.000 0.444 110 K N -0.672 119.767 120.400 0.065 0.000 2.063 110 K HA -0.215 4.106 4.320 0.002 0.000 0.208 110 K C 2.221 178.816 176.600 -0.008 0.000 1.048 110 K CA 1.794 58.100 56.287 0.032 0.000 0.928 110 K CB -0.144 32.382 32.500 0.042 0.000 0.713 110 K HN 0.341 nan 8.250 nan 0.000 0.442 111 K N 0.643 121.030 120.400 -0.021 0.000 2.057 111 K HA -0.100 4.221 4.320 0.002 0.000 0.206 111 K C 1.871 178.367 176.600 -0.174 0.000 1.050 111 K CA 2.106 58.350 56.287 -0.073 0.000 0.935 111 K CB -0.233 32.233 32.500 -0.057 0.000 0.715 111 K HN 0.295 nan 8.250 nan 0.000 0.439 112 T N -5.170 109.213 114.554 -0.285 0.000 2.990 112 T HA 0.269 4.620 4.350 0.002 0.000 0.249 112 T C 1.410 175.862 174.700 -0.414 0.000 1.039 112 T CA 0.411 62.171 62.100 -0.568 0.000 1.036 112 T CB 0.290 68.364 68.868 -1.325 0.000 0.994 112 T HN 0.290 nan 8.240 nan 0.000 0.489 113 G N 0.677 109.367 108.800 -0.184 0.000 2.179 113 G HA2 -0.194 3.767 3.960 0.002 0.000 0.260 113 G HA3 -0.194 3.767 3.960 0.002 0.000 0.260 113 G C -0.011 174.958 174.900 0.115 0.000 0.977 113 G CA -0.110 44.972 45.100 -0.031 0.000 0.641 113 G HN 0.465 nan 8.290 nan 0.000 0.533 114 W N 1.081 122.431 121.300 0.084 0.000 2.137 114 W HA 0.513 5.174 4.660 0.001 0.000 0.344 114 W C 0.960 177.538 176.519 0.099 0.000 1.286 114 W CA -0.963 56.440 57.345 0.098 0.000 1.240 114 W CB 0.395 29.935 29.460 0.133 0.000 1.141 114 W HN 0.205 nan 8.180 nan 0.000 0.579 115 K N 1.973 122.571 120.400 0.330 0.000 2.270 115 K HA 0.283 4.604 4.320 0.002 0.000 0.276 115 K C -0.404 176.327 176.600 0.218 0.000 1.023 115 K CA -0.416 55.998 56.287 0.211 0.000 0.955 115 K CB 0.401 32.985 32.500 0.140 0.000 0.975 115 K HN 0.382 nan 8.250 nan 0.000 0.471 116 L N 5.238 126.570 121.223 0.181 0.000 2.290 116 L HA 0.293 4.634 4.340 0.002 0.000 0.284 116 L C 0.543 177.500 176.870 0.144 0.000 1.078 116 L CA -0.331 54.616 54.840 0.178 0.000 0.815 116 L CB 1.004 43.158 42.059 0.159 0.000 1.162 116 L HN 0.653 nan 8.230 nan 0.000 0.435 117 R N 1.473 122.061 120.500 0.148 0.000 2.549 117 R HA 0.662 5.003 4.340 0.002 0.000 0.259 117 R C 0.727 177.088 176.300 0.102 0.000 1.095 117 R CA 0.138 56.308 56.100 0.117 0.000 1.148 117 R CB 0.871 31.248 30.300 0.128 0.000 1.181 117 R HN 0.809 nan 8.270 nan 0.000 0.571 118 G N 0.846 109.690 108.800 0.073 0.000 2.566 118 G HA2 -0.370 3.591 3.960 0.002 0.000 0.280 118 G HA3 -0.370 3.591 3.960 0.002 0.000 0.280 118 G C -0.457 174.505 174.900 0.102 0.000 1.225 118 G CA 0.230 45.368 45.100 0.063 0.000 0.966 118 G HN 0.661 nan 8.290 nan 0.000 0.560 119 E N 1.235 121.528 120.200 0.154 0.000 1.986 119 E HA 0.383 4.734 4.350 0.002 0.000 0.264 119 E C -0.287 176.412 176.600 0.166 0.000 1.023 119 E CA 0.141 56.640 56.400 0.166 0.000 0.834 119 E CB -0.307 29.519 29.700 0.211 0.000 1.111 119 E HN 0.410 nan 8.360 nan 0.000 0.417 120 D N 3.465 123.941 120.400 0.128 0.000 2.708 120 D HA -0.218 4.423 4.640 0.002 0.000 0.236 120 D C 0.731 177.126 176.300 0.158 0.000 1.146 120 D CA 1.574 55.648 54.000 0.124 0.000 0.662 120 D CB -1.181 39.673 40.800 0.090 0.000 1.059 120 D HN 0.936 nan 8.370 nan 0.000 0.428 121 G N -0.713 108.191 108.800 0.174 0.000 2.258 121 G HA2 -0.334 3.627 3.960 0.002 0.000 0.233 121 G HA3 -0.334 3.627 3.960 0.002 0.000 0.233 121 G C 0.210 175.226 174.900 0.193 0.000 1.006 121 G CA 0.065 45.282 45.100 0.195 0.000 0.620 121 G HN 0.497 nan 8.290 nan 0.000 0.511 122 F N 2.767 122.750 119.950 0.056 0.000 2.412 122 F HA 0.687 5.215 4.527 0.001 0.000 0.348 122 F C 0.327 176.145 175.800 0.030 0.000 1.102 122 F CA -0.287 57.733 58.000 0.034 0.000 1.196 122 F CB 0.756 39.770 39.000 0.023 0.000 1.144 122 F HN 0.026 nan 8.300 nan 0.000 0.541 123 K N 7.579 127.431 120.400 -0.914 0.000 2.427 123 K HA 0.407 4.728 4.320 0.002 0.000 0.252 123 K C -2.738 173.135 176.600 -1.210 0.000 0.931 123 K CA -2.019 53.732 56.287 -0.893 0.000 0.793 123 K CB 2.278 34.559 32.500 -0.366 0.000 1.211 123 K HN 0.342 nan 8.250 nan 0.000 0.426 124 P HA 0.002 nan 4.420 nan 0.000 0.277 124 P C -0.256 176.926 177.300 -0.196 0.000 1.240 124 P CA -0.121 62.748 63.100 -0.384 0.000 0.798 124 P CB 0.765 32.430 31.700 -0.057 0.000 0.979 125 D N 2.129 122.479 120.400 -0.084 0.000 2.264 125 D HA -0.174 4.467 4.640 0.002 0.000 0.208 125 D C 0.745 177.024 176.300 -0.035 0.000 0.966 125 D CA 1.182 55.147 54.000 -0.058 0.000 0.864 125 D CB -0.819 39.970 40.800 -0.019 0.000 0.933 125 D HN 0.350 nan 8.370 nan 0.000 0.499 126 N N 0.939 119.627 118.700 -0.019 0.000 2.463 126 N HA 0.032 4.773 4.740 0.002 0.000 0.181 126 N C 1.156 176.657 175.510 -0.015 0.000 1.078 126 N CA 0.892 53.938 53.050 -0.007 0.000 0.902 126 N CB -0.091 38.403 38.487 0.011 0.000 0.970 126 N HN 0.237 nan 8.380 nan 0.000 0.451 127 A N -0.674 122.127 122.820 -0.032 0.000 2.564 127 A HA 0.587 4.908 4.320 0.002 0.000 0.279 127 A C 0.876 178.437 177.584 -0.038 0.000 1.232 127 A CA -0.313 51.706 52.037 -0.031 0.000 0.950 127 A CB -0.398 18.582 19.000 -0.032 0.000 1.138 127 A HN 0.327 nan 8.150 nan 0.000 0.526 128 G N 0.271 109.046 108.800 -0.043 0.000 2.539 128 G HA2 0.477 4.438 3.960 0.002 0.000 0.258 128 G HA3 0.477 4.438 3.960 0.002 0.000 0.258 128 G C -0.204 174.687 174.900 -0.015 0.000 1.202 128 G CA -0.257 44.818 45.100 -0.042 0.000 0.851 128 G HN 0.564 nan 8.290 nan 0.000 0.556 129 Q N 0.194 119.995 119.800 0.001 0.000 2.444 129 Q HA 0.489 4.829 4.340 0.002 0.000 0.251 129 Q C -1.629 174.398 176.000 0.044 0.000 0.939 129 Q CA -0.856 54.952 55.803 0.008 0.000 0.740 129 Q CB 1.520 30.253 28.738 -0.008 0.000 1.308 129 Q HN 0.742 nan 8.270 nan 0.000 0.461 130 H N 0.621 119.644 119.070 -0.079 0.000 3.121 130 H HA 0.136 4.693 4.556 0.001 0.000 0.337 130 H C 0.271 175.544 175.328 -0.092 0.000 1.198 130 H CA 0.330 56.312 56.048 -0.109 0.000 1.274 130 H CB 2.032 31.694 29.762 -0.167 0.000 1.954 130 H HN 0.621 nan 8.280 nan 0.000 0.531 131 S N 2.965 118.462 115.700 -0.337 0.000 2.419 131 S HA -0.069 4.402 4.470 0.002 0.000 0.233 131 S C 1.057 175.664 174.600 0.011 0.000 1.016 131 S CA 0.773 58.896 58.200 -0.129 0.000 0.974 131 S CB 0.122 63.242 63.200 -0.133 0.000 0.786 131 S HN 0.581 nan 8.310 nan 0.000 0.492 132 R N 0.506 121.124 120.500 0.196 0.000 2.700 132 R HA 0.373 4.714 4.340 0.002 0.000 0.377 132 R C 1.042 177.393 176.300 0.084 0.000 1.130 132 R CA -0.216 55.957 56.100 0.121 0.000 1.055 132 R CB -0.205 30.108 30.300 0.021 0.000 1.387 132 R HN 0.381 nan 8.270 nan 0.000 0.580 133 L N 1.303 122.582 121.223 0.094 0.000 2.081 133 L HA -0.178 4.163 4.340 0.002 0.000 0.212 133 L C 2.006 178.888 176.870 0.019 0.000 1.080 133 L CA 2.130 56.982 54.840 0.020 0.000 0.754 133 L CB -0.311 41.765 42.059 0.029 0.000 0.893 133 L HN 0.266 nan 8.230 nan 0.000 0.433 134 A N -1.783 121.062 122.820 0.041 0.000 2.019 134 A HA -0.261 4.060 4.320 0.002 0.000 0.219 134 A C 2.244 179.857 177.584 0.049 0.000 1.164 134 A CA 1.575 53.632 52.037 0.033 0.000 0.644 134 A CB -1.054 17.962 19.000 0.028 0.000 0.805 134 A HN 0.648 nan 8.150 nan 0.000 0.449 135 Y N 0.369 120.634 120.300 -0.058 0.000 2.145 135 Y HA -0.133 4.418 4.550 0.002 0.000 0.286 135 Y C 2.684 178.532 175.900 -0.087 0.000 1.145 135 Y CA 1.542 59.600 58.100 -0.070 0.000 1.148 135 Y CB -0.258 38.159 38.460 -0.072 0.000 0.981 135 Y HN 0.330 nan 8.280 nan 0.000 0.507 136 A N -0.081 122.812 122.820 0.122 0.000 1.930 136 A HA -0.232 4.088 4.320 0.002 0.000 0.217 136 A C 2.037 179.616 177.584 -0.008 0.000 1.175 136 A CA 1.776 53.830 52.037 0.028 0.000 0.627 136 A CB -0.704 18.266 19.000 -0.050 0.000 0.815 136 A HN 0.651 nan 8.150 nan 0.000 0.443 137 Q N -0.735 119.058 119.800 -0.012 0.000 2.170 137 Q HA -0.084 4.257 4.340 0.002 0.000 0.203 137 Q C 2.034 178.013 176.000 -0.035 0.000 0.976 137 Q CA 1.239 57.032 55.803 -0.018 0.000 0.858 137 Q CB -0.329 28.401 28.738 -0.013 0.000 0.907 137 Q HN 0.679 nan 8.270 nan 0.000 0.433 138 A N -0.249 122.530 122.820 -0.069 0.000 2.238 138 A HA 0.291 4.612 4.320 0.002 0.000 0.208 138 A C 1.422 178.935 177.584 -0.118 0.000 1.177 138 A CA 0.760 52.734 52.037 -0.105 0.000 0.804 138 A CB -0.212 18.692 19.000 -0.160 0.000 0.823 138 A HN 0.454 nan 8.150 nan 0.000 0.482 139 G N -1.987 106.760 108.800 -0.088 0.000 2.141 139 G HA2 -0.037 3.924 3.960 0.002 0.000 0.231 139 G HA3 -0.037 3.924 3.960 0.002 0.000 0.231 139 G C 0.707 175.539 174.900 -0.114 0.000 0.984 139 G CA 0.270 45.326 45.100 -0.072 0.000 0.660 139 G HN 1.320 nan 8.290 nan 0.000 0.525 140 G N -0.788 107.905 108.800 -0.179 0.000 2.580 140 G HA2 0.609 4.569 3.960 0.002 0.000 0.278 140 G HA3 0.609 4.569 3.960 0.002 0.000 0.278 140 G C -0.090 174.840 174.900 0.050 0.000 1.212 140 G CA -0.702 44.305 45.100 -0.156 0.000 0.939 140 G HN 0.660 nan 8.290 nan 0.000 0.513 141 I N 0.215 120.855 120.570 0.116 0.000 2.382 141 I HA 0.196 4.367 4.170 0.002 0.000 0.286 141 I C -0.450 175.651 176.117 -0.027 0.000 1.002 141 I CA -0.694 60.612 61.300 0.009 0.000 1.135 141 I CB 2.224 40.160 38.000 -0.106 0.000 1.288 141 I HN -0.004 nan 8.210 nan 0.000 0.448 142 V N 7.137 126.985 119.914 -0.110 0.000 2.353 142 V HA 0.186 4.306 4.120 0.002 0.000 0.264 142 V C -0.330 175.690 176.094 -0.124 0.000 1.049 142 V CA -0.235 61.901 62.300 -0.273 0.000 0.896 142 V CB 0.640 32.117 31.823 -0.575 0.000 1.025 142 V HN 0.362 nan 8.190 nan 0.000 0.475 143 F N 4.965 124.755 119.950 -0.266 0.000 2.404 143 F HA 0.519 5.047 4.527 0.001 0.000 0.354 143 F C 0.443 176.183 175.800 -0.100 0.000 1.122 143 F CA -1.514 56.380 58.000 -0.176 0.000 1.080 143 F CB 1.367 40.227 39.000 -0.234 0.000 1.131 143 F HN 0.528 nan 8.300 nan 0.000 0.471 144 E N 8.081 128.217 120.200 -0.107 0.000 2.795 144 E HA 0.206 4.557 4.350 0.002 0.000 0.226 144 E C -2.091 174.268 176.600 -0.402 0.000 1.088 144 E CA -1.669 54.541 56.400 -0.316 0.000 0.812 144 E CB 1.082 30.620 29.700 -0.270 0.000 1.328 144 E HN 0.354 nan 8.360 nan 0.000 0.410 145 P HA -0.086 nan 4.420 nan 0.000 0.223 145 P C -0.188 177.075 177.300 -0.062 0.000 1.151 145 P CA 0.989 63.923 63.100 -0.277 0.000 0.787 145 P CB -0.097 31.498 31.700 -0.176 0.000 0.788 146 F N -4.377 115.329 119.950 -0.407 0.000 2.713 146 F HA 0.557 5.085 4.527 0.002 0.000 0.311 146 F C -1.391 174.188 175.800 -0.369 0.000 1.141 146 F CA -2.024 55.656 58.000 -0.533 0.000 0.939 146 F CB 0.307 38.709 39.000 -0.996 0.000 1.325 146 F HN -0.420 nan 8.300 nan 0.000 0.453 147 F N 2.980 122.775 119.950 -0.258 0.000 2.404 147 F HA 0.391 4.919 4.527 0.002 0.000 0.358 147 F C 1.499 177.262 175.800 -0.063 0.000 1.120 147 F CA -0.365 57.511 58.000 -0.206 0.000 1.144 147 F CB 1.451 40.369 39.000 -0.137 0.000 1.133 147 F HN 0.664 nan 8.300 nan 0.000 0.495 148 I N 2.059 122.587 120.570 -0.069 0.000 2.567 148 I HA -0.243 3.928 4.170 0.002 0.000 0.257 148 I C 2.053 178.223 176.117 0.089 0.000 1.184 148 I CA 1.389 62.716 61.300 0.045 0.000 1.451 148 I CB 0.099 38.042 38.000 -0.094 0.000 1.089 148 I HN 0.651 nan 8.210 nan 0.000 0.441 149 S N -0.137 115.621 115.700 0.097 0.000 2.561 149 S HA -0.033 4.437 4.470 0.002 0.000 0.225 149 S C 0.974 175.619 174.600 0.074 0.000 0.977 149 S CA -0.140 58.109 58.200 0.082 0.000 0.926 149 S CB -0.530 62.728 63.200 0.098 0.000 0.769 149 S HN 0.452 nan 8.310 nan 0.000 0.533 150 N N 1.956 120.717 118.700 0.100 0.000 2.500 150 N HA 0.134 4.875 4.740 0.002 0.000 0.236 150 N C -0.422 175.121 175.510 0.055 0.000 1.022 150 N CA -0.082 52.993 53.050 0.043 0.000 0.935 150 N CB 0.987 39.475 38.487 0.001 0.000 1.147 150 N HN 0.012 nan 8.380 nan 0.000 0.512 151 D N 2.053 122.478 120.400 0.041 0.000 2.133 151 D HA -0.135 4.506 4.640 0.002 0.000 0.195 151 D C 1.211 177.545 176.300 0.057 0.000 0.997 151 D CA 1.629 55.658 54.000 0.049 0.000 0.840 151 D CB 0.069 40.890 40.800 0.035 0.000 0.947 151 D HN 0.531 nan 8.370 nan 0.000 0.452 152 T N 1.019 115.605 114.554 0.053 0.000 2.777 152 T HA -0.107 4.244 4.350 0.002 0.000 0.266 152 T C 1.261 176.031 174.700 0.115 0.000 1.040 152 T CA 1.218 63.363 62.100 0.074 0.000 1.141 152 T CB -0.167 68.743 68.868 0.071 0.000 0.868 152 T HN 0.099 nan 8.240 nan 0.000 0.444 153 D N 1.006 121.459 120.400 0.088 0.000 2.149 153 D HA 0.003 4.644 4.640 0.002 0.000 0.201 153 D C 2.057 178.366 176.300 0.016 0.000 0.972 153 D CA 0.406 54.459 54.000 0.089 0.000 0.835 153 D CB -0.486 40.153 40.800 -0.268 0.000 0.966 153 D HN 0.196 nan 8.370 nan 0.000 0.476 154 L N 1.224 122.457 121.223 0.017 0.000 2.046 154 L HA -0.077 4.264 4.340 0.002 0.000 0.208 154 L C 2.116 179.025 176.870 0.066 0.000 1.077 154 L CA 1.807 56.657 54.840 0.016 0.000 0.747 154 L CB -0.786 41.355 42.059 0.137 0.000 0.896 154 L HN -0.025 nan 8.230 nan 0.000 0.432 155 A N -0.595 122.274 122.820 0.081 0.000 1.902 155 A HA -0.207 4.114 4.320 0.002 0.000 0.217 155 A C 2.260 179.888 177.584 0.074 0.000 1.181 155 A CA 1.952 54.034 52.037 0.075 0.000 0.623 155 A CB -1.040 17.997 19.000 0.063 0.000 0.818 155 A HN 0.503 nan 8.150 nan 0.000 0.443 156 L N -1.558 119.738 121.223 0.121 0.000 2.046 156 L HA -0.088 4.252 4.340 0.002 0.000 0.208 156 L C 2.192 179.102 176.870 0.066 0.000 1.077 156 L CA 2.198 57.105 54.840 0.111 0.000 0.747 156 L CB -0.761 41.425 42.059 0.212 0.000 0.896 156 L HN 0.449 nan 8.230 nan 0.000 0.432 157 F N 0.502 120.419 119.950 -0.053 0.000 2.095 157 F HA -0.252 4.276 4.527 0.001 0.000 0.298 157 F C 2.322 178.061 175.800 -0.103 0.000 1.104 157 F CA 2.005 59.902 58.000 -0.172 0.000 1.232 157 F CB -0.286 38.350 39.000 -0.608 0.000 0.987 157 F HN 0.023 nan 8.300 nan 0.000 0.475 158 K N -0.613 119.762 120.400 -0.042 0.000 2.103 158 K HA -0.163 4.158 4.320 0.002 0.000 0.207 158 K C 1.985 178.509 176.600 -0.127 0.000 1.048 158 K CA 2.024 58.261 56.287 -0.084 0.000 0.930 158 K CB -0.566 31.967 32.500 0.054 0.000 0.716 158 K HN 0.498 nan 8.250 nan 0.000 0.444 159 T N -2.558 111.946 114.554 -0.083 0.000 3.067 159 T HA -0.026 4.325 4.350 0.002 0.000 0.257 159 T C 1.573 176.230 174.700 -0.072 0.000 1.105 159 T CA 1.068 63.136 62.100 -0.053 0.000 1.104 159 T CB 0.047 68.901 68.868 -0.023 0.000 0.925 159 T HN 0.222 nan 8.240 nan 0.000 0.498 160 T N -0.939 113.528 114.554 -0.145 0.000 3.231 160 T HA 0.312 4.663 4.350 0.002 0.000 0.292 160 T C 1.385 175.958 174.700 -0.211 0.000 1.001 160 T CA -0.313 61.707 62.100 -0.133 0.000 0.920 160 T CB 0.155 68.946 68.868 -0.129 0.000 1.140 160 T HN 0.557 nan 8.240 nan 0.000 0.525 161 K N 0.364 120.512 120.400 -0.420 0.000 2.103 161 K HA -0.108 4.213 4.320 0.002 0.000 0.207 161 K C 1.364 177.744 176.600 -0.366 0.000 1.048 161 K CA 1.188 57.048 56.287 -0.713 0.000 0.930 161 K CB -0.692 31.013 32.500 -1.325 0.000 0.716 161 K HN 0.454 nan 8.250 nan 0.000 0.444 162 W N 1.634 122.808 121.300 -0.210 0.000 2.388 162 W HA 0.069 4.730 4.660 0.001 0.000 0.294 162 W C 2.578 179.054 176.519 -0.071 0.000 1.212 162 W CA 1.259 58.537 57.345 -0.111 0.000 1.271 162 W CB -0.679 28.729 29.460 -0.086 0.000 1.126 162 W HN 0.340 nan 8.180 nan 0.000 0.535 163 G N 0.303 109.167 108.800 0.107 0.000 2.403 163 G HA2 -0.193 3.768 3.960 0.002 0.000 0.216 163 G HA3 -0.193 3.768 3.960 0.002 0.000 0.216 163 G C 1.441 176.358 174.900 0.029 0.000 1.154 163 G CA 1.022 46.154 45.100 0.055 0.000 0.784 163 G HN 0.204 nan 8.290 nan 0.000 0.538 164 I N 0.413 120.973 120.570 -0.017 0.000 2.226 164 I HA -0.192 3.979 4.170 0.002 0.000 0.245 164 I C 2.708 178.881 176.117 0.093 0.000 1.100 164 I CA 0.638 61.953 61.300 0.025 0.000 1.374 164 I CB -0.285 37.739 38.000 0.039 0.000 1.057 164 I HN 0.176 nan 8.210 nan 0.000 0.413 165 C N 0.166 119.491 119.300 0.042 0.000 2.440 165 C HA -0.111 4.350 4.460 0.002 0.000 0.278 165 C C 2.950 178.003 174.990 0.105 0.000 1.295 165 C CA 0.655 59.702 59.018 0.048 0.000 1.738 165 C CB -1.135 26.551 27.740 -0.090 0.000 1.987 165 C HN 0.456 nan 8.230 nan 0.000 0.492 166 R N 1.261 121.832 120.500 0.117 0.000 2.092 166 R HA -0.082 4.259 4.340 0.002 0.000 0.231 166 R C 2.207 178.598 176.300 0.152 0.000 1.119 166 R CA 1.582 57.774 56.100 0.152 0.000 0.970 166 R CB -0.357 30.033 30.300 0.150 0.000 0.864 166 R HN 0.451 nan 8.270 nan 0.000 0.440 167 A N 1.022 123.920 122.820 0.130 0.000 1.940 167 A HA -0.148 4.173 4.320 0.002 0.000 0.219 167 A C 2.108 179.793 177.584 0.168 0.000 1.176 167 A CA 1.457 53.573 52.037 0.132 0.000 0.631 167 A CB -0.478 18.587 19.000 0.109 0.000 0.814 167 A HN 0.373 nan 8.150 nan 0.000 0.446 168 I N -0.367 120.330 120.570 0.211 0.000 2.163 168 I HA -0.266 3.904 4.170 0.002 0.000 0.240 168 I C 3.010 179.250 176.117 0.206 0.000 1.081 168 I CA 1.074 62.535 61.300 0.269 0.000 1.353 168 I CB -0.408 37.825 38.000 0.388 0.000 1.054 168 I HN 0.347 nan 8.210 nan 0.000 0.407 169 A N 0.608 123.535 122.820 0.178 0.000 1.908 169 A HA -0.267 4.054 4.320 0.002 0.000 0.218 169 A C 1.946 179.537 177.584 0.012 0.000 1.181 169 A CA 2.263 54.373 52.037 0.122 0.000 0.627 169 A CB -0.695 18.409 19.000 0.173 0.000 0.818 169 A HN 0.373 nan 8.150 nan 0.000 0.445 170 D N 0.082 120.536 120.400 0.090 0.000 2.104 170 D HA -0.088 4.552 4.640 0.002 0.000 0.194 170 D C 2.274 178.577 176.300 0.005 0.000 0.994 170 D CA 1.684 55.717 54.000 0.056 0.000 0.830 170 D CB -0.587 40.306 40.800 0.154 0.000 0.959 170 D HN 0.430 nan 8.370 nan 0.000 0.452 171 A N 0.682 123.545 122.820 0.071 0.000 1.908 171 A HA -0.166 4.155 4.320 0.002 0.000 0.218 171 A C 2.417 180.067 177.584 0.110 0.000 1.181 171 A CA 1.106 53.192 52.037 0.081 0.000 0.627 171 A CB -0.773 18.300 19.000 0.122 0.000 0.818 171 A HN 0.208 nan 8.150 nan 0.000 0.445 172 I N -0.092 120.576 120.570 0.163 0.000 2.142 172 I HA -0.156 4.015 4.170 0.002 0.000 0.240 172 I C 1.998 178.198 176.117 0.139 0.000 1.078 172 I CA 0.479 61.949 61.300 0.282 0.000 1.343 172 I CB -0.650 37.434 38.000 0.139 0.000 1.046 172 I HN 0.376 nan 8.210 nan 0.000 0.405 176 L N -0.015 121.237 121.223 0.047 0.000 2.599 176 L HA 0.382 4.723 4.340 0.002 0.000 0.230 176 L C 1.379 178.275 176.870 0.042 0.000 1.141 176 L CA 0.915 55.815 54.840 0.100 0.000 0.877 176 L CB 0.266 42.414 42.059 0.149 0.000 1.009 176 L HN 0.464 nan 8.230 nan 0.000 0.447 177 G N -0.539 108.268 108.800 0.012 0.000 2.184 177 G HA2 -0.195 3.766 3.960 0.002 0.000 0.206 177 G HA3 -0.195 3.766 3.960 0.002 0.000 0.206 177 G C 0.329 175.249 174.900 0.033 0.000 0.995 177 G CA -0.155 44.954 45.100 0.015 0.000 0.651 177 G HN 0.422 nan 8.290 nan 0.000 0.511 178 A N 0.309 123.154 122.820 0.041 0.000 2.340 178 A HA 0.875 5.196 4.320 0.002 0.000 0.268 178 A C 0.896 178.545 177.584 0.108 0.000 1.100 178 A CA 0.849 52.939 52.037 0.087 0.000 0.803 178 A CB 0.658 19.728 19.000 0.117 0.000 1.043 178 A HN 2.042 nan 8.150 nan 0.000 0.488 179 A N 1.785 124.687 122.820 0.138 0.000 2.440 179 A HA 0.421 4.742 4.320 0.002 0.000 0.251 179 A C 0.628 178.352 177.584 0.234 0.000 1.089 179 A CA -0.268 51.849 52.037 0.134 0.000 0.779 179 A CB -0.027 19.027 19.000 0.090 0.000 1.022 179 A HN 0.896 nan 8.150 nan 0.000 0.492 180 K N 1.935 122.452 120.400 0.196 0.000 2.485 180 K HA 0.285 4.606 4.320 0.002 0.000 0.277 180 K C -0.346 176.351 176.600 0.161 0.000 0.990 180 K CA 0.111 56.552 56.287 0.257 0.000 0.994 180 K CB 0.258 32.850 32.500 0.153 0.000 0.906 180 K HN 0.444 nan 8.250 nan 0.000 0.488 181 V N 0.000 119.967 119.914 0.088 0.000 2.409 181 V HA 0.000 4.121 4.120 0.002 0.000 0.244 181 V CA 0.000 62.215 62.300 -0.141 0.000 1.235 181 V CB 0.000 31.482 31.823 -0.569 0.000 1.184 181 V HN 0.000 nan 8.190 nan 0.000 0.556