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_C 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 0.000 177.616 177.584 0.054 0.000 1.274 0 A CA 0.000 52.068 52.037 0.052 0.000 0.836 0 A CB 0.000 19.033 19.000 0.056 0.000 0.831 3 K N 1.563 121.985 120.400 0.036 0.000 2.180 3 K HA 0.574 4.894 4.320 0.000 0.000 0.251 3 K C -0.203 176.413 176.600 0.027 0.000 1.014 3 K CA -0.128 56.181 56.287 0.037 0.000 0.913 3 K CB 0.456 32.989 32.500 0.054 0.000 1.008 3 K HN 0.471 nan 8.250 nan 0.000 0.490 4 I N 1.909 122.488 120.570 0.014 0.000 2.533 4 I HA 0.311 4.482 4.170 0.000 0.000 0.290 4 I C -0.633 175.470 176.117 -0.024 0.000 1.056 4 I CA -0.902 60.398 61.300 0.001 0.000 1.057 4 I CB 1.603 39.600 38.000 -0.005 0.000 1.240 4 I HN 0.303 nan 8.210 nan 0.000 0.423 5 I N 5.397 125.954 120.570 -0.022 0.000 2.441 5 I HA 0.346 4.516 4.170 0.000 0.000 0.295 5 I C -0.350 175.745 176.117 -0.036 0.000 0.994 5 I CA -0.420 60.847 61.300 -0.055 0.000 1.144 5 I CB 1.790 39.770 38.000 -0.032 0.000 1.314 5 I HN 0.538 nan 8.210 nan 0.000 0.445 6 C N 7.876 127.140 119.300 -0.060 0.000 2.303 6 C HA 0.767 5.227 4.460 0.000 0.000 0.326 6 C C -0.664 174.334 174.990 0.013 0.000 1.285 6 C CA -0.558 58.449 59.018 -0.019 0.000 1.675 6 C CB -0.572 27.145 27.740 -0.038 0.000 2.289 6 C HN 0.733 nan 8.230 nan 0.000 0.512 7 L N 6.745 128.010 121.223 0.071 0.000 2.409 7 L HA 0.685 5.025 4.340 0.000 0.000 0.272 7 L C 0.303 177.262 176.870 0.148 0.000 0.980 7 L CA -0.040 54.882 54.840 0.136 0.000 0.826 7 L CB 2.358 44.556 42.059 0.232 0.000 1.268 7 L HN 0.885 nan 8.230 nan 0.000 0.407 8 T N -0.361 114.279 114.554 0.143 0.000 2.838 8 T HA 0.890 5.240 4.350 0.000 0.000 0.292 8 T C -0.735 174.019 174.700 0.091 0.000 1.113 8 T CA -0.801 61.361 62.100 0.104 0.000 1.008 8 T CB 2.338 71.269 68.868 0.106 0.000 1.259 8 T HN 0.636 nan 8.240 nan 0.000 0.520 9 A N 0.216 123.048 122.820 0.019 0.000 2.365 9 A HA 0.872 5.192 4.320 0.000 0.000 0.318 9 A C 0.493 177.956 177.584 -0.200 0.000 1.091 9 A CA -0.518 51.495 52.037 -0.039 0.000 0.763 9 A CB 0.940 19.931 19.000 -0.015 0.000 1.248 9 A HN 1.384 nan 8.150 nan 0.000 0.442 10 G N 1.441 109.978 108.800 -0.439 0.000 2.442 10 G HA2 0.513 4.473 3.960 0.000 0.000 0.249 10 G HA3 0.513 4.473 3.960 0.000 0.000 0.249 10 G C -0.038 174.644 174.900 -0.363 0.000 1.263 10 G CA 0.417 45.066 45.100 -0.750 0.000 0.846 10 G HN 1.101 nan 8.290 nan 0.000 0.555 11 H N -1.044 117.922 119.070 -0.173 0.000 3.880 11 H HA -0.173 4.384 4.556 0.000 0.000 0.207 11 H C 0.302 175.585 175.328 -0.075 0.000 0.855 11 H CA 0.581 56.566 56.048 -0.104 0.000 1.269 11 H CB -1.369 28.321 29.762 -0.119 0.000 1.534 11 H HN 1.125 nan 8.280 nan 0.000 0.314 12 S N -0.656 115.096 115.700 0.087 0.000 2.704 12 S HA 0.392 4.862 4.470 0.000 0.000 0.296 12 S C 0.893 175.507 174.600 0.025 0.000 1.138 12 S CA -0.257 57.962 58.200 0.032 0.000 0.875 12 S CB 2.776 65.990 63.200 0.022 0.000 1.151 12 S HN 0.704 nan 8.310 nan 0.000 0.500 13 N N 0.904 119.611 118.700 0.012 0.000 2.166 13 N HA -0.127 4.614 4.740 0.000 0.000 0.186 13 N C 1.631 177.142 175.510 0.003 0.000 1.019 13 N CA 2.437 55.490 53.050 0.006 0.000 0.856 13 N CB -0.458 38.032 38.487 0.006 0.000 0.993 13 N HN 0.839 nan 8.380 nan 0.000 0.426 14 T N -4.601 109.957 114.554 0.006 0.000 3.081 14 T HA 0.100 4.451 4.350 0.000 0.000 0.250 14 T C 0.123 174.824 174.700 0.002 0.000 1.100 14 T CA 0.067 62.169 62.100 0.002 0.000 1.038 14 T CB 0.134 69.004 68.868 0.003 0.000 0.962 14 T HN -0.008 nan 8.240 nan 0.000 0.516 15 D N 2.098 122.505 120.400 0.012 0.000 2.552 15 D HA 0.297 4.937 4.640 0.000 0.000 0.285 15 D C -2.273 174.042 176.300 0.026 0.000 1.206 15 D CA -2.181 51.830 54.000 0.018 0.000 0.826 15 D CB 1.684 42.508 40.800 0.039 0.000 1.179 15 D HN 0.077 nan 8.370 nan 0.000 0.508 16 P HA 0.230 nan 4.420 nan 0.000 0.257 16 P C 0.811 177.949 177.300 -0.269 0.000 1.281 16 P CA 0.334 63.392 63.100 -0.069 0.000 0.826 16 P CB 0.484 32.146 31.700 -0.062 0.000 1.237 17 G N 0.725 109.253 108.800 -0.452 0.000 2.584 17 G HA2 -0.072 3.888 3.960 0.000 0.000 0.229 17 G HA3 -0.072 3.888 3.960 0.000 0.000 0.229 17 G C -0.139 174.518 174.900 -0.404 0.000 1.320 17 G CA -0.379 44.212 45.100 -0.847 0.000 0.891 17 G HN 0.448 nan 8.290 nan 0.000 0.573 18 A N -0.696 121.905 122.820 -0.366 0.000 2.445 18 A HA 0.707 5.028 4.320 0.000 0.000 0.242 18 A C 0.826 178.317 177.584 -0.156 0.000 1.075 18 A CA 0.921 52.834 52.037 -0.207 0.000 0.777 18 A CB 0.341 19.231 19.000 -0.183 0.000 1.013 18 A HN 2.400 nan 8.150 nan 0.000 0.493 19 V N 0.038 119.893 119.914 -0.097 0.000 2.962 19 V HA 0.835 4.955 4.120 0.000 0.000 0.313 19 V C -0.740 175.336 176.094 -0.029 0.000 1.099 19 V CA -1.019 61.245 62.300 -0.060 0.000 0.971 19 V CB 2.235 34.028 31.823 -0.051 0.000 1.028 19 V HN 0.880 nan 8.190 nan 0.000 0.430 20 N N 1.524 120.220 118.700 -0.007 0.000 2.558 20 N HA 0.554 5.294 4.740 0.000 0.000 0.285 20 N C 0.354 175.874 175.510 0.017 0.000 1.112 20 N CA 0.840 53.897 53.050 0.012 0.000 0.857 20 N CB 1.648 40.154 38.487 0.033 0.000 1.376 20 N HN 1.674 nan 8.380 nan 0.000 0.526 21 G N 2.889 111.696 108.800 0.011 0.000 2.660 21 G HA2 -0.363 3.597 3.960 0.000 0.000 0.321 21 G HA3 -0.363 3.597 3.960 0.000 0.000 0.321 21 G C 0.737 175.643 174.900 0.010 0.000 1.246 21 G CA 1.039 46.146 45.100 0.012 0.000 1.000 21 G HN 1.226 nan 8.290 nan 0.000 0.550 22 S N 0.445 116.155 115.700 0.017 0.000 2.556 22 S HA 0.306 4.777 4.470 0.000 0.000 0.216 22 S C 0.174 174.787 174.600 0.022 0.000 0.970 22 S CA 0.779 58.988 58.200 0.016 0.000 0.912 22 S CB 0.307 63.518 63.200 0.018 0.000 0.790 22 S HN 0.545 nan 8.310 nan 0.000 0.504 23 D N 2.845 123.263 120.400 0.030 0.000 2.312 23 D HA 0.294 4.934 4.640 0.000 0.000 0.252 23 D C -0.030 176.277 176.300 0.012 0.000 1.150 23 D CA 0.160 54.185 54.000 0.041 0.000 0.870 23 D CB 0.882 41.725 40.800 0.071 0.000 1.153 23 D HN 0.386 nan 8.370 nan 0.000 0.457 24 R N 1.615 122.115 120.500 -0.000 0.000 2.670 24 R HA 0.163 4.503 4.340 0.000 0.000 0.289 24 R C 1.066 177.327 176.300 -0.065 0.000 0.965 24 R CA -0.738 55.337 56.100 -0.041 0.000 0.899 24 R CB 2.121 32.396 30.300 -0.040 0.000 1.173 24 R HN 0.441 nan 8.270 nan 0.000 0.456 25 E N 2.577 122.701 120.200 -0.128 0.000 2.070 25 E HA -0.284 4.066 4.350 0.000 0.000 0.197 25 E C 1.586 178.117 176.600 -0.114 0.000 1.004 25 E CA 2.066 58.364 56.400 -0.170 0.000 0.805 25 E CB 0.041 29.579 29.700 -0.270 0.000 0.744 25 E HN 0.746 nan 8.360 nan 0.000 0.451 26 A N 1.183 123.953 122.820 -0.083 0.000 1.940 26 A HA -0.245 4.075 4.320 0.000 0.000 0.219 26 A C 1.807 179.374 177.584 -0.028 0.000 1.176 26 A CA 2.039 54.060 52.037 -0.026 0.000 0.631 26 A CB -0.545 18.454 19.000 -0.001 0.000 0.814 26 A HN 0.356 nan 8.150 nan 0.000 0.446 27 D N 0.090 120.477 120.400 -0.022 0.000 2.123 27 D HA -0.073 4.567 4.640 0.000 0.000 0.200 27 D C 1.995 178.300 176.300 0.009 0.000 0.976 27 D CA 1.076 55.076 54.000 0.000 0.000 0.831 27 D CB -0.427 40.383 40.800 0.016 0.000 0.974 27 D HN 0.479 nan 8.370 nan 0.000 0.469 28 L N 0.849 122.076 121.223 0.006 0.000 2.083 28 L HA -0.102 4.238 4.340 0.000 0.000 0.209 28 L C 2.580 179.427 176.870 -0.039 0.000 1.083 28 L CA 1.044 55.901 54.840 0.028 0.000 0.752 28 L CB -0.502 41.536 42.059 -0.034 0.000 0.899 28 L HN -0.036 nan 8.230 nan 0.000 0.433 29 A N -0.215 122.557 122.820 -0.079 0.000 1.902 29 A HA -0.276 4.044 4.320 0.000 0.000 0.217 29 A C 2.313 179.860 177.584 -0.061 0.000 1.181 29 A CA 1.807 53.801 52.037 -0.070 0.000 0.623 29 A CB -0.583 18.358 19.000 -0.098 0.000 0.818 29 A HN 0.504 nan 8.150 nan 0.000 0.443 30 Q N -0.028 119.745 119.800 -0.045 0.000 2.096 30 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 30 Q C 0.176 176.132 176.000 -0.072 0.000 0.982 30 Q CA 1.365 57.144 55.803 -0.039 0.000 0.850 30 Q CB -0.212 28.514 28.738 -0.019 0.000 0.901 30 Q HN 0.569 nan 8.270 nan 0.000 0.422 34 N N 1.554 120.191 118.700 -0.104 0.000 2.142 34 N HA -0.001 4.739 4.740 0.000 0.000 0.186 34 N C 1.908 177.371 175.510 -0.079 0.000 1.023 34 N CA 1.826 54.840 53.050 -0.060 0.000 0.852 34 N CB -0.138 38.319 38.487 -0.050 0.000 0.998 34 N HN 0.349 nan 8.380 nan 0.000 0.424 35 I N -0.042 120.409 120.570 -0.197 0.000 2.233 35 I HA -0.164 4.006 4.170 0.000 0.000 0.243 35 I C 1.978 178.047 176.117 -0.080 0.000 1.093 35 I CA 0.623 61.785 61.300 -0.229 0.000 1.380 35 I CB -0.248 37.407 38.000 -0.577 0.000 1.067 35 I HN -0.098 nan 8.210 nan 0.000 0.413 36 V N 1.244 121.099 119.914 -0.098 0.000 2.343 36 V HA -0.303 3.818 4.120 0.000 0.000 0.247 36 V C 2.754 178.896 176.094 0.081 0.000 1.051 36 V CA 2.031 64.345 62.300 0.022 0.000 1.036 36 V CB -1.047 30.813 31.823 0.062 0.000 0.654 36 V HN 0.493 nan 8.190 nan 0.000 0.451 37 A N 0.760 123.619 122.820 0.065 0.000 1.902 37 A HA -0.228 4.092 4.320 0.000 0.000 0.217 37 A C 2.572 180.210 177.584 0.090 0.000 1.181 37 A CA 2.424 54.511 52.037 0.084 0.000 0.623 37 A CB -0.795 18.249 19.000 0.073 0.000 0.818 37 A HN 0.696 nan 8.150 nan 0.000 0.443 38 S N 0.016 115.766 115.700 0.083 0.000 2.383 38 S HA -0.103 4.368 4.470 0.000 0.000 0.227 38 S C 1.887 176.565 174.600 0.129 0.000 1.026 38 S CA 1.388 59.651 58.200 0.104 0.000 0.981 38 S CB -0.738 62.534 63.200 0.119 0.000 0.818 38 S HN 0.477 nan 8.310 nan 0.000 0.472 39 I N 1.428 122.088 120.570 0.150 0.000 2.252 39 I HA -0.114 4.056 4.170 0.000 0.000 0.245 39 I C 2.449 178.721 176.117 0.259 0.000 1.102 39 I CA 1.123 62.539 61.300 0.193 0.000 1.385 39 I CB -0.429 37.699 38.000 0.214 0.000 1.064 39 I HN 0.264 nan 8.210 nan 0.000 0.414 40 L N 0.132 121.491 121.223 0.227 0.000 2.083 40 L HA -0.182 4.158 4.340 0.000 0.000 0.209 40 L C 2.760 179.754 176.870 0.207 0.000 1.083 40 L CA 1.387 56.368 54.840 0.236 0.000 0.752 40 L CB -0.518 41.618 42.059 0.128 0.000 0.899 40 L HN 0.168 nan 8.230 nan 0.000 0.433 41 R N -0.380 120.208 120.500 0.146 0.000 2.057 41 R HA -0.055 4.285 4.340 0.000 0.000 0.229 41 R C 2.064 178.425 176.300 0.102 0.000 1.136 41 R CA 1.322 57.489 56.100 0.111 0.000 0.952 41 R CB -0.181 30.170 30.300 0.086 0.000 0.848 41 R HN 0.375 nan 8.270 nan 0.000 0.430 42 N N 0.154 118.912 118.700 0.096 0.000 2.336 42 N HA -0.063 4.678 4.740 0.000 0.000 0.177 42 N C 0.848 176.381 175.510 0.037 0.000 1.018 42 N CA 1.034 54.123 53.050 0.064 0.000 0.878 42 N CB 0.089 38.612 38.487 0.060 0.000 0.997 42 N HN 0.145 nan 8.380 nan 0.000 0.433 43 D N -0.736 119.686 120.400 0.035 0.000 2.277 43 D HA 0.030 4.670 4.640 0.000 0.000 0.209 43 D C 1.047 177.221 176.300 -0.211 0.000 0.970 43 D CA 0.648 54.589 54.000 -0.099 0.000 0.874 43 D CB 0.003 40.712 40.800 -0.152 0.000 0.982 43 D HN 0.285 nan 8.370 nan 0.000 0.504 44 Y N -0.134 120.196 120.300 0.051 0.000 2.458 44 Y HA 0.284 4.834 4.550 0.000 0.000 0.254 44 Y C 1.709 177.636 175.900 0.044 0.000 1.120 44 Y CA 0.272 58.402 58.100 0.050 0.000 1.282 44 Y CB 0.666 39.162 38.460 0.060 0.000 1.109 44 Y HN -0.017 nan 8.280 nan 0.000 0.526 45 G N 1.270 110.164 108.800 0.157 0.000 2.225 45 G HA2 -0.295 3.665 3.960 0.000 0.000 0.267 45 G HA3 -0.295 3.665 3.960 0.000 0.000 0.267 45 G C -0.016 174.949 174.900 0.108 0.000 1.024 45 G CA 0.249 45.413 45.100 0.106 0.000 0.784 45 G HN 0.256 nan 8.290 nan 0.000 0.507 46 L N -0.027 121.274 121.223 0.131 0.000 2.421 46 L HA 0.494 4.834 4.340 0.000 0.000 0.263 46 L C 0.887 177.801 176.870 0.073 0.000 1.122 46 L CA -0.656 54.243 54.840 0.097 0.000 0.804 46 L CB 1.108 43.225 42.059 0.096 0.000 1.150 46 L HN 0.076 nan 8.230 nan 0.000 0.457 47 T N 1.822 116.409 114.554 0.055 0.000 2.749 47 T HA 0.398 4.748 4.350 0.000 0.000 0.295 47 T C -0.162 174.560 174.700 0.037 0.000 0.936 47 T CA -0.310 61.816 62.100 0.043 0.000 1.060 47 T CB 0.885 69.772 68.868 0.032 0.000 0.904 47 T HN 0.218 nan 8.240 nan 0.000 0.500 48 V N 4.640 124.578 119.914 0.040 0.000 2.540 48 V HA 0.454 4.574 4.120 0.000 0.000 0.302 48 V C -0.082 176.032 176.094 0.034 0.000 1.035 48 V CA -1.067 61.256 62.300 0.038 0.000 0.873 48 V CB 1.984 33.841 31.823 0.056 0.000 0.992 48 V HN 0.723 nan 8.190 nan 0.000 0.428 49 K N 2.699 123.115 120.400 0.026 0.000 2.206 49 K HA 0.755 5.076 4.320 0.000 0.000 0.264 49 K C -0.102 176.520 176.600 0.038 0.000 0.967 49 K CA -0.434 55.868 56.287 0.024 0.000 0.844 49 K CB 1.998 34.504 32.500 0.010 0.000 1.099 49 K HN 0.952 nan 8.250 nan 0.000 0.441 50 T N -2.329 112.251 114.554 0.042 0.000 2.838 50 T HA 0.193 4.543 4.350 0.000 0.000 0.292 50 T C -0.027 174.702 174.700 0.049 0.000 1.113 50 T CA -0.913 61.220 62.100 0.056 0.000 1.008 50 T CB 1.195 70.099 68.868 0.060 0.000 1.259 50 T HN 0.578 nan 8.240 nan 0.000 0.520 51 D N -0.397 120.036 120.400 0.055 0.000 2.352 51 D HA 0.395 5.035 4.640 0.000 0.000 0.236 51 D C 1.168 177.488 176.300 0.034 0.000 1.148 51 D CA 0.392 54.419 54.000 0.044 0.000 0.844 51 D CB -0.812 40.016 40.800 0.046 0.000 0.933 51 D HN 1.317 nan 8.370 nan 0.000 0.507 52 G N 0.346 109.167 108.800 0.035 0.000 2.627 52 G HA2 -0.218 3.743 3.960 0.000 0.000 0.214 52 G HA3 -0.218 3.743 3.960 0.000 0.000 0.214 52 G C 0.552 175.470 174.900 0.029 0.000 1.331 52 G CA 0.186 45.304 45.100 0.030 0.000 0.891 52 G HN 0.505 nan 8.290 nan 0.000 0.539 53 T N -1.790 112.779 114.554 0.025 0.000 3.044 53 T HA 0.586 4.936 4.350 0.000 0.000 0.260 53 T C 1.460 176.171 174.700 0.017 0.000 1.019 53 T CA 1.231 63.344 62.100 0.022 0.000 0.921 53 T CB 0.555 69.439 68.868 0.027 0.000 1.053 53 T HN 1.818 nan 8.240 nan 0.000 0.533 54 G N 1.744 110.554 108.800 0.016 0.000 2.714 54 G HA2 0.522 4.482 3.960 0.000 0.000 0.197 54 G HA3 0.522 4.482 3.960 0.000 0.000 0.197 54 G C -0.289 174.616 174.900 0.008 0.000 1.449 54 G CA -0.761 44.346 45.100 0.013 0.000 1.065 54 G HN 0.180 nan 8.290 nan 0.000 0.575 55 K N -0.427 119.977 120.400 0.006 0.000 2.117 55 K HA 0.459 4.779 4.320 0.000 0.000 0.240 55 K C 0.799 177.397 176.600 -0.003 0.000 1.031 55 K CA -0.074 56.214 56.287 0.000 0.000 0.909 55 K CB 0.594 33.096 32.500 0.003 0.000 1.097 55 K HN 0.508 nan 8.250 nan 0.000 0.492 56 G N -0.480 108.310 108.800 -0.016 0.000 2.945 56 G HA2 0.255 4.215 3.960 0.000 0.000 0.156 56 G HA3 0.255 4.215 3.960 0.000 0.000 0.156 56 G C -0.068 174.811 174.900 -0.034 0.000 1.375 56 G CA -0.046 45.035 45.100 -0.032 0.000 1.039 56 G HN 0.671 nan 8.290 nan 0.000 0.586 60 L N 1.838 123.084 121.223 0.037 0.000 2.021 60 L HA -0.136 4.205 4.340 0.000 0.000 0.215 60 L C 2.293 179.166 176.870 0.005 0.000 1.074 60 L CA 2.302 57.164 54.840 0.037 0.000 0.760 60 L CB -0.335 41.742 42.059 0.030 0.000 0.889 60 L HN 0.584 nan 8.230 nan 0.000 0.433 61 R N -0.755 119.746 120.500 0.000 0.000 2.091 61 R HA -0.184 4.156 4.340 0.000 0.000 0.238 61 R C 1.908 178.199 176.300 -0.015 0.000 1.136 61 R CA 1.961 58.054 56.100 -0.011 0.000 0.959 61 R CB -0.335 29.961 30.300 -0.007 0.000 0.856 61 R HN 0.485 nan 8.270 nan 0.000 0.437 62 D N 0.153 120.551 120.400 -0.004 0.000 2.117 62 D HA -0.103 4.537 4.640 0.000 0.000 0.198 62 D C 1.785 178.079 176.300 -0.010 0.000 0.982 62 D CA 1.455 55.453 54.000 -0.004 0.000 0.828 62 D CB -0.324 40.482 40.800 0.008 0.000 0.967 62 D HN 0.395 nan 8.370 nan 0.000 0.464 63 A N 0.883 123.704 122.820 0.002 0.000 1.908 63 A HA -0.147 4.173 4.320 0.000 0.000 0.218 63 A C 2.520 180.031 177.584 -0.122 0.000 1.181 63 A CA 1.241 53.272 52.037 -0.009 0.000 0.627 63 A CB -0.791 18.266 19.000 0.095 0.000 0.818 63 A HN 0.149 nan 8.150 nan 0.000 0.445 64 V N 0.215 120.054 119.914 -0.124 0.000 2.490 64 V HA -0.260 3.860 4.120 0.000 0.000 0.250 64 V C 2.478 178.502 176.094 -0.118 0.000 1.061 64 V CA 2.290 64.495 62.300 -0.158 0.000 1.064 64 V CB -0.673 31.081 31.823 -0.115 0.000 0.670 64 V HN 0.690 nan 8.190 nan 0.000 0.461 65 K N 0.122 120.476 120.400 -0.077 0.000 2.026 65 K HA -0.158 4.162 4.320 0.000 0.000 0.208 65 K C 2.114 178.676 176.600 -0.064 0.000 1.048 65 K CA 1.571 57.822 56.287 -0.059 0.000 0.929 65 K CB -0.185 32.294 32.500 -0.036 0.000 0.713 65 K HN 0.400 nan 8.250 nan 0.000 0.439 66 L N 0.724 121.908 121.223 -0.065 0.000 2.083 66 L HA -0.179 4.161 4.340 0.000 0.000 0.209 66 L C 2.440 179.251 176.870 -0.098 0.000 1.083 66 L CA 1.027 55.831 54.840 -0.060 0.000 0.752 66 L CB -0.433 41.606 42.059 -0.033 0.000 0.899 66 L HN 0.246 nan 8.230 nan 0.000 0.433 67 I N -0.438 120.035 120.570 -0.161 0.000 2.127 67 I HA -0.278 3.892 4.170 0.000 0.000 0.241 67 I C 2.726 178.753 176.117 -0.149 0.000 1.075 67 I CA 1.256 62.428 61.300 -0.213 0.000 1.334 67 I CB -0.341 37.454 38.000 -0.342 0.000 1.040 67 I HN 0.221 nan 8.210 nan 0.000 0.405 68 R N 0.716 121.142 120.500 -0.124 0.000 2.189 68 R HA -0.031 4.309 4.340 0.000 0.000 0.223 68 R C 1.856 178.117 176.300 -0.065 0.000 1.092 68 R CA 1.167 57.214 56.100 -0.088 0.000 0.989 68 R CB -0.692 29.564 30.300 -0.073 0.000 0.876 68 R HN 0.418 nan 8.270 nan 0.000 0.457 69 G N 0.060 108.823 108.800 -0.063 0.000 3.314 69 G HA2 0.069 4.030 3.960 0.000 0.000 0.238 69 G HA3 0.069 4.030 3.960 0.000 0.000 0.238 69 G C -0.172 174.702 174.900 -0.044 0.000 1.184 69 G CA -0.103 44.971 45.100 -0.044 0.000 0.806 69 G HN 0.049 nan 8.290 nan 0.000 0.536 70 S N -0.679 114.984 115.700 -0.061 0.000 2.595 70 S HA 0.309 4.780 4.470 0.000 0.000 0.281 70 S C -0.028 174.526 174.600 -0.076 0.000 1.117 70 S CA -0.717 57.443 58.200 -0.066 0.000 0.873 70 S CB 2.262 65.409 63.200 -0.087 0.000 1.108 70 S HN 0.108 nan 8.310 nan 0.000 0.477 71 D N 0.362 120.723 120.400 -0.065 0.000 2.194 71 D HA 0.052 4.692 4.640 0.000 0.000 0.204 71 D C 0.306 176.514 176.300 -0.153 0.000 0.964 71 D CA 1.147 55.122 54.000 -0.043 0.000 0.846 71 D CB 0.450 41.269 40.800 0.032 0.000 0.962 71 D HN 0.189 nan 8.370 nan 0.000 0.490 72 V N -0.342 119.391 119.914 -0.303 0.000 2.932 72 V HA 0.627 4.747 4.120 0.000 0.000 0.307 72 V C -1.854 174.005 176.094 -0.392 0.000 1.147 72 V CA -0.706 61.235 62.300 -0.599 0.000 0.951 72 V CB 2.099 33.154 31.823 -1.279 0.000 1.031 72 V HN 0.043 nan 8.190 nan 0.000 0.426 73 A N 7.000 129.614 122.820 -0.344 0.000 2.375 73 A HA 0.913 5.233 4.320 0.000 0.000 0.295 73 A C -1.274 176.242 177.584 -0.112 0.000 1.066 73 A CA -0.429 51.499 52.037 -0.182 0.000 0.722 73 A CB 1.171 20.065 19.000 -0.177 0.000 1.206 73 A HN 0.817 nan 8.150 nan 0.000 0.435 74 I N 1.411 121.927 120.570 -0.089 0.000 2.466 74 I HA 0.387 4.557 4.170 0.000 0.000 0.289 74 I C -0.241 175.715 176.117 -0.267 0.000 1.026 74 I CA -0.238 60.932 61.300 -0.216 0.000 1.078 74 I CB 2.291 40.029 38.000 -0.438 0.000 1.249 74 I HN 0.793 nan 8.210 nan 0.000 0.429 75 E N 5.846 125.821 120.200 -0.375 0.000 2.145 75 E HA 0.454 4.804 4.350 0.000 0.000 0.270 75 E C -1.441 174.969 176.600 -0.316 0.000 0.906 75 E CA -0.674 55.456 56.400 -0.450 0.000 0.761 75 E CB 1.046 30.209 29.700 -0.895 0.000 1.116 75 E HN 0.306 nan 8.360 nan 0.000 0.408 76 F N 3.851 123.778 119.950 -0.039 0.000 2.438 76 F HA 0.287 4.815 4.527 0.000 0.000 0.356 76 F C 0.853 176.547 175.800 -0.177 0.000 1.099 76 F CA 0.060 58.036 58.000 -0.041 0.000 1.185 76 F CB 0.658 39.625 39.000 -0.055 0.000 1.115 76 F HN 0.412 nan 8.300 nan 0.000 0.526 77 H N -0.147 118.895 119.070 -0.048 0.000 2.908 77 H HA 0.518 5.074 4.556 0.000 0.000 0.350 77 H C -0.622 174.521 175.328 -0.308 0.000 1.217 77 H CA -0.858 55.129 56.048 -0.103 0.000 1.168 77 H CB 2.422 32.167 29.762 -0.030 0.000 1.891 77 H HN 0.520 nan 8.280 nan 0.000 0.566 78 T N -0.511 113.893 114.554 -0.250 0.000 2.863 78 T HA 0.250 4.600 4.350 0.000 0.000 0.285 78 T C 0.142 174.562 174.700 -0.466 0.000 1.009 78 T CA -1.028 60.717 62.100 -0.592 0.000 0.989 78 T CB 1.997 70.423 68.868 -0.738 0.000 1.004 78 T HN 0.385 nan 8.240 nan 0.000 0.455 79 N N 0.728 119.012 118.700 -0.692 0.000 2.381 79 N HA 0.684 5.424 4.740 0.000 0.000 0.254 79 N C -0.608 174.513 175.510 -0.649 0.000 1.264 79 N CA -0.112 52.440 53.050 -0.831 0.000 0.942 79 N CB 1.370 38.883 38.487 -1.624 0.000 1.190 79 N HN 1.120 nan 8.380 nan 0.000 0.495 80 A N -0.479 122.085 122.820 -0.426 0.000 2.612 80 A HA 0.797 5.118 4.320 0.000 0.000 0.293 80 A C -1.690 176.013 177.584 0.198 0.000 1.075 80 A CA -0.343 51.695 52.037 0.001 0.000 0.680 80 A CB 1.013 19.971 19.000 -0.068 0.000 1.279 80 A HN 0.762 nan 8.150 nan 0.000 0.411 81 A N -0.514 122.448 122.820 0.236 0.000 2.594 81 A HA 0.816 5.136 4.320 0.000 0.000 0.295 81 A C 0.566 178.183 177.584 0.056 0.000 1.071 81 A CA 0.225 52.351 52.037 0.148 0.000 0.685 81 A CB 0.789 19.876 19.000 0.145 0.000 1.285 81 A HN 2.368 nan 8.150 nan 0.000 0.405 82 A N 0.764 123.599 122.820 0.025 0.000 2.014 82 A HA 0.035 4.355 4.320 0.000 0.000 0.218 82 A C 1.036 178.616 177.584 -0.007 0.000 1.163 82 A CA 1.472 53.511 52.037 0.005 0.000 0.652 82 A CB -0.479 18.521 19.000 -0.001 0.000 0.808 82 A HN 0.889 nan 8.150 nan 0.000 0.449 83 N N 0.924 119.614 118.700 -0.016 0.000 2.399 83 N HA 0.056 4.796 4.740 0.000 0.000 0.259 83 N C 0.380 175.856 175.510 -0.057 0.000 1.160 83 N CA -0.046 52.979 53.050 -0.041 0.000 0.946 83 N CB 0.540 38.990 38.487 -0.061 0.000 1.156 83 N HN 0.054 nan 8.380 nan 0.000 0.489 84 K N 1.531 121.906 120.400 -0.042 0.000 2.555 84 K HA -0.015 4.305 4.320 0.000 0.000 0.193 84 K C 1.153 177.712 176.600 -0.068 0.000 1.032 84 K CA 0.607 56.872 56.287 -0.037 0.000 1.004 84 K CB -0.407 32.084 32.500 -0.015 0.000 0.804 84 K HN 0.709 nan 8.250 nan 0.000 0.496 85 T N -2.230 112.265 114.554 -0.098 0.000 3.081 85 T HA 0.285 4.635 4.350 0.000 0.000 0.250 85 T C 0.941 175.505 174.700 -0.228 0.000 1.100 85 T CA -0.155 61.871 62.100 -0.122 0.000 1.038 85 T CB 0.077 68.892 68.868 -0.088 0.000 0.962 85 T HN 0.083 nan 8.240 nan 0.000 0.516 86 A N 1.192 123.805 122.820 -0.345 0.000 2.531 86 A HA 0.509 4.829 4.320 0.000 0.000 0.236 86 A C 0.442 177.446 177.584 -0.966 0.000 1.062 86 A CA 0.169 51.806 52.037 -0.667 0.000 0.760 86 A CB -0.119 18.383 19.000 -0.831 0.000 0.995 86 A HN 0.450 nan 8.150 nan 0.000 0.501 87 T N -0.047 113.975 114.554 -0.887 0.000 2.932 87 T HA 0.685 5.035 4.350 0.000 0.000 0.318 87 T C -0.332 174.276 174.700 -0.152 0.000 1.265 87 T CA 0.840 62.658 62.100 -0.470 0.000 1.036 87 T CB 1.159 69.897 68.868 -0.217 0.000 1.209 87 T HN 2.676 nan 8.240 nan 0.000 0.484 88 G N 2.023 110.861 108.800 0.065 0.000 2.353 88 G HA2 0.206 4.166 3.960 0.000 0.000 0.424 88 G HA3 0.206 4.166 3.960 0.000 0.000 0.424 88 G C -1.693 173.309 174.900 0.170 0.000 1.320 88 G CA -0.651 44.530 45.100 0.135 0.000 0.995 88 G HN 0.873 nan 8.290 nan 0.000 0.580 89 I N 1.537 122.223 120.570 0.192 0.000 2.336 89 I HA 0.563 4.733 4.170 0.000 0.000 0.292 89 I C 0.390 176.614 176.117 0.177 0.000 0.991 89 I CA -0.425 60.993 61.300 0.197 0.000 1.227 89 I CB 1.607 39.803 38.000 0.326 0.000 1.366 89 I HN 0.798 nan 8.210 nan 0.000 0.466 90 E N 5.716 125.992 120.200 0.126 0.000 2.433 90 E HA 0.886 5.236 4.350 0.000 0.000 0.278 90 E C -1.769 174.942 176.600 0.185 0.000 0.976 90 E CA -1.314 55.163 56.400 0.128 0.000 0.793 90 E CB 2.431 32.151 29.700 0.033 0.000 1.311 90 E HN 0.541 nan 8.360 nan 0.000 0.460 91 A N 1.576 124.478 122.820 0.135 0.000 2.427 91 A HA 0.562 4.882 4.320 0.000 0.000 0.298 91 A C -1.802 175.756 177.584 -0.043 0.000 1.036 91 A CA -0.724 51.386 52.037 0.123 0.000 0.701 91 A CB 1.469 20.547 19.000 0.130 0.000 1.250 91 A HN 0.480 nan 8.150 nan 0.000 0.412 92 L N 2.153 123.304 121.223 -0.120 0.000 2.296 92 L HA 0.867 5.207 4.340 0.000 0.000 0.286 92 L C 0.029 176.847 176.870 -0.087 0.000 1.023 92 L CA 0.518 55.235 54.840 -0.204 0.000 0.812 92 L CB 1.459 43.347 42.059 -0.284 0.000 1.223 92 L HN 0.830 nan 8.230 nan 0.000 0.421 93 S N 1.308 117.005 115.700 -0.004 0.000 2.703 93 S HA 0.594 5.064 4.470 0.000 0.000 0.273 93 S C -0.877 173.837 174.600 0.190 0.000 1.178 93 S CA -0.069 58.196 58.200 0.108 0.000 0.838 93 S CB 1.046 64.343 63.200 0.162 0.000 1.178 93 S HN 0.896 nan 8.310 nan 0.000 0.494 94 T N 1.246 115.885 114.554 0.142 0.000 2.900 94 T HA 0.306 4.656 4.350 0.000 0.000 0.307 94 T C -2.025 172.799 174.700 0.206 0.000 1.065 94 T CA -0.685 61.500 62.100 0.142 0.000 1.105 94 T CB 0.165 69.068 68.868 0.059 0.000 0.979 94 T HN 0.327 nan 8.240 nan 0.000 0.544 95 P HA -0.173 nan 4.420 nan 0.000 0.217 95 P C 1.560 178.803 177.300 -0.095 0.000 1.151 95 P CA 1.285 64.394 63.100 0.015 0.000 0.849 95 P CB 0.018 31.743 31.700 0.041 0.000 0.787 96 K N -0.147 120.238 120.400 -0.024 0.000 2.144 96 K HA -0.204 4.116 4.320 0.000 0.000 0.209 96 K C 0.935 177.525 176.600 -0.016 0.000 1.047 96 K CA 1.963 58.237 56.287 -0.021 0.000 0.927 96 K CB -0.504 31.998 32.500 0.004 0.000 0.716 96 K HN 0.222 nan 8.250 nan 0.000 0.454 97 N N 0.048 118.750 118.700 0.004 0.000 2.251 97 N HA 0.012 4.752 4.740 0.000 0.000 0.217 97 N C 0.812 176.315 175.510 -0.012 0.000 1.124 97 N CA -0.276 52.815 53.050 0.069 0.000 0.843 97 N CB 0.510 39.050 38.487 0.088 0.000 1.024 97 N HN 0.189 nan 8.380 nan 0.000 0.501 98 K N 1.683 121.898 120.400 -0.307 0.000 2.044 98 K HA -0.228 4.092 4.320 0.000 0.000 0.210 98 K C 2.135 178.579 176.600 -0.261 0.000 1.049 98 K CA 1.424 57.300 56.287 -0.684 0.000 0.927 98 K CB 0.085 31.985 32.500 -1.000 0.000 0.713 98 K HN 0.010 nan 8.250 nan 0.000 0.443 99 R N -0.021 120.378 120.500 -0.169 0.000 2.081 99 R HA -0.133 4.207 4.340 0.000 0.000 0.235 99 R C 1.928 178.184 176.300 -0.073 0.000 1.131 99 R CA 2.081 58.099 56.100 -0.136 0.000 0.960 99 R CB -0.917 29.277 30.300 -0.177 0.000 0.856 99 R HN 0.415 nan 8.270 nan 0.000 0.436 100 W N -0.344 120.893 121.300 -0.105 0.000 2.338 100 W HA -0.243 4.418 4.660 0.000 0.000 0.304 100 W C 2.421 178.872 176.519 -0.114 0.000 1.212 100 W CA 1.158 58.444 57.345 -0.099 0.000 1.264 100 W CB -0.416 28.987 29.460 -0.094 0.000 1.142 100 W HN 0.173 nan 8.180 nan 0.000 0.512 101 C N -0.823 118.587 119.300 0.183 0.000 2.429 101 C HA -0.215 4.245 4.460 0.000 0.000 0.277 101 C C 2.479 177.517 174.990 0.080 0.000 1.262 101 C CA 1.134 60.216 59.018 0.107 0.000 1.733 101 C CB -1.253 26.655 27.740 0.279 0.000 2.010 101 C HN 0.420 nan 8.230 nan 0.000 0.483 102 Q N -0.120 119.726 119.800 0.077 0.000 2.123 102 Q HA -0.121 4.219 4.340 0.000 0.000 0.199 102 Q C 2.350 178.374 176.000 0.040 0.000 0.966 102 Q CA 1.275 57.116 55.803 0.064 0.000 0.845 102 Q CB -0.187 28.565 28.738 0.024 0.000 0.907 102 Q HN 0.565 nan 8.270 nan 0.000 0.439 103 V N 1.208 121.123 119.914 0.001 0.000 2.287 103 V HA -0.281 3.839 4.120 0.000 0.000 0.248 103 V C 2.186 178.307 176.094 0.045 0.000 1.053 103 V CA 1.633 63.923 62.300 -0.016 0.000 1.027 103 V CB -0.517 31.230 31.823 -0.126 0.000 0.646 103 V HN 0.344 nan 8.190 nan 0.000 0.447 104 L N 0.161 121.403 121.223 0.032 0.000 2.017 104 L HA -0.098 4.242 4.340 0.000 0.000 0.208 104 L C 2.684 179.620 176.870 0.110 0.000 1.073 104 L CA 1.907 56.714 54.840 -0.054 0.000 0.745 104 L CB -1.254 40.497 42.059 -0.514 0.000 0.894 104 L HN 0.467 nan 8.230 nan 0.000 0.432 105 G N -0.017 108.865 108.800 0.137 0.000 2.421 105 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 105 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 105 G C 1.673 176.728 174.900 0.258 0.000 1.171 105 G CA 0.681 45.970 45.100 0.316 0.000 0.775 105 G HN 0.301 nan 8.290 nan 0.000 0.543 106 K N 0.625 121.126 120.400 0.168 0.000 2.097 106 K HA 0.052 4.373 4.320 0.000 0.000 0.206 106 K C 2.933 179.614 176.600 0.135 0.000 1.049 106 K CA 0.950 57.317 56.287 0.134 0.000 0.933 106 K CB -0.231 32.319 32.500 0.084 0.000 0.717 106 K HN 0.269 nan 8.250 nan 0.000 0.442 107 A N 1.019 123.924 122.820 0.143 0.000 1.908 107 A HA -0.139 4.181 4.320 0.000 0.000 0.218 107 A C 2.369 180.054 177.584 0.168 0.000 1.181 107 A CA 1.534 53.655 52.037 0.141 0.000 0.627 107 A CB -0.639 18.451 19.000 0.151 0.000 0.818 107 A HN 0.082 nan 8.150 nan 0.000 0.445 108 V N -0.373 119.694 119.914 0.255 0.000 2.379 108 V HA -0.175 3.945 4.120 0.000 0.000 0.245 108 V C 3.026 179.224 176.094 0.174 0.000 1.044 108 V CA 1.730 64.189 62.300 0.264 0.000 1.036 108 V CB -1.134 30.962 31.823 0.454 0.000 0.664 108 V HN 0.613 nan 8.190 nan 0.000 0.453 109 A N -0.024 122.921 122.820 0.209 0.000 1.902 109 A HA -0.270 4.050 4.320 0.000 0.000 0.217 109 A C 2.328 179.953 177.584 0.069 0.000 1.181 109 A CA 2.220 54.357 52.037 0.167 0.000 0.623 109 A CB -0.482 18.629 19.000 0.185 0.000 0.818 109 A HN 0.520 nan 8.150 nan 0.000 0.443 110 K N -0.335 120.104 120.400 0.065 0.000 2.057 110 K HA -0.217 4.103 4.320 0.000 0.000 0.207 110 K C 2.096 178.691 176.600 -0.009 0.000 1.049 110 K CA 1.880 58.186 56.287 0.032 0.000 0.931 110 K CB -0.112 32.413 32.500 0.042 0.000 0.714 110 K HN 0.290 nan 8.250 nan 0.000 0.440 111 K N 0.077 120.464 120.400 -0.021 0.000 2.103 111 K HA -0.072 4.248 4.320 0.000 0.000 0.204 111 K C 1.694 178.189 176.600 -0.175 0.000 1.052 111 K CA 2.075 58.319 56.287 -0.072 0.000 0.945 111 K CB -0.079 32.393 32.500 -0.047 0.000 0.722 111 K HN 0.375 nan 8.250 nan 0.000 0.443 112 T N -5.139 109.246 114.554 -0.283 0.000 2.969 112 T HA 0.258 4.608 4.350 0.000 0.000 0.250 112 T C 1.414 175.869 174.700 -0.409 0.000 1.021 112 T CA 0.332 62.087 62.100 -0.575 0.000 1.003 112 T CB 0.277 68.314 68.868 -1.385 0.000 1.040 112 T HN 0.273 nan 8.240 nan 0.000 0.492 113 G N 0.929 109.625 108.800 -0.172 0.000 2.168 113 G HA2 -0.209 3.751 3.960 0.000 0.000 0.263 113 G HA3 -0.209 3.751 3.960 0.000 0.000 0.263 113 G C 0.032 175.009 174.900 0.127 0.000 0.977 113 G CA 0.006 45.094 45.100 -0.020 0.000 0.659 113 G HN 0.491 nan 8.290 nan 0.000 0.533 114 W N 0.757 122.107 121.300 0.084 0.000 2.137 114 W HA 0.499 5.159 4.660 0.000 0.000 0.344 114 W C 0.939 177.517 176.519 0.099 0.000 1.286 114 W CA -0.878 56.525 57.345 0.097 0.000 1.240 114 W CB 0.366 29.904 29.460 0.130 0.000 1.141 114 W HN 0.241 nan 8.180 nan 0.000 0.579 115 K N 1.845 122.440 120.400 0.324 0.000 2.218 115 K HA 0.330 4.650 4.320 0.000 0.000 0.276 115 K C -0.439 176.287 176.600 0.209 0.000 1.022 115 K CA -0.412 55.999 56.287 0.206 0.000 0.946 115 K CB 0.431 33.015 32.500 0.139 0.000 1.000 115 K HN 0.376 nan 8.250 nan 0.000 0.468 116 L N 5.408 126.737 121.223 0.176 0.000 2.281 116 L HA 0.325 4.665 4.340 0.000 0.000 0.285 116 L C 0.448 177.401 176.870 0.138 0.000 1.074 116 L CA -0.416 54.528 54.840 0.172 0.000 0.817 116 L CB 1.031 43.184 42.059 0.157 0.000 1.168 116 L HN 0.651 nan 8.230 nan 0.000 0.434 117 R N 1.600 122.184 120.500 0.139 0.000 2.553 117 R HA 0.642 4.982 4.340 0.000 0.000 0.263 117 R C 0.774 177.131 176.300 0.094 0.000 1.066 117 R CA 0.194 56.360 56.100 0.109 0.000 1.135 117 R CB 0.880 31.250 30.300 0.117 0.000 1.148 117 R HN 0.814 nan 8.270 nan 0.000 0.558 118 G N 0.923 109.763 108.800 0.066 0.000 2.566 118 G HA2 -0.369 3.591 3.960 0.000 0.000 0.280 118 G HA3 -0.369 3.591 3.960 0.000 0.000 0.280 118 G C -0.460 174.497 174.900 0.095 0.000 1.225 118 G CA 0.197 45.330 45.100 0.056 0.000 0.966 118 G HN 0.669 nan 8.290 nan 0.000 0.560 119 E N 1.348 121.635 120.200 0.145 0.000 1.986 119 E HA 0.394 4.745 4.350 0.000 0.000 0.264 119 E C -0.319 176.383 176.600 0.169 0.000 1.023 119 E CA 0.182 56.681 56.400 0.164 0.000 0.834 119 E CB -0.308 29.519 29.700 0.212 0.000 1.111 119 E HN 0.394 nan 8.360 nan 0.000 0.417 120 D N 3.575 124.052 120.400 0.128 0.000 2.751 120 D HA -0.218 4.423 4.640 0.000 0.000 0.233 120 D C 0.715 177.110 176.300 0.158 0.000 1.149 120 D CA 1.602 55.677 54.000 0.124 0.000 0.682 120 D CB -1.268 39.587 40.800 0.093 0.000 1.068 120 D HN 0.916 nan 8.370 nan 0.000 0.429 121 G N -1.073 107.831 108.800 0.174 0.000 2.194 121 G HA2 -0.306 3.654 3.960 0.000 0.000 0.236 121 G HA3 -0.306 3.654 3.960 0.000 0.000 0.236 121 G C 0.112 175.138 174.900 0.209 0.000 0.987 121 G CA -0.005 45.213 45.100 0.198 0.000 0.635 121 G HN 0.507 nan 8.290 nan 0.000 0.520 122 F N 2.446 122.432 119.950 0.060 0.000 2.404 122 F HA 0.743 5.270 4.527 0.000 0.000 0.339 122 F C 0.105 175.923 175.800 0.030 0.000 1.105 122 F CA -0.767 57.255 58.000 0.038 0.000 1.087 122 F CB 0.997 40.013 39.000 0.027 0.000 1.143 122 F HN -0.025 nan 8.300 nan 0.000 0.491 123 K N 7.421 127.250 120.400 -0.951 0.000 2.427 123 K HA 0.424 4.744 4.320 0.000 0.000 0.252 123 K C -2.852 172.960 176.600 -1.313 0.000 0.931 123 K CA -1.930 53.797 56.287 -0.933 0.000 0.793 123 K CB 2.409 34.675 32.500 -0.390 0.000 1.211 123 K HN 0.345 nan 8.250 nan 0.000 0.426 124 P HA 0.050 nan 4.420 nan 0.000 0.281 124 P C -0.261 176.924 177.300 -0.192 0.000 1.249 124 P CA -0.258 62.602 63.100 -0.401 0.000 0.810 124 P CB 0.803 32.489 31.700 -0.023 0.000 1.008 125 D N 1.543 121.901 120.400 -0.070 0.000 2.350 125 D HA -0.158 4.482 4.640 0.000 0.000 0.216 125 D C 0.848 177.129 176.300 -0.031 0.000 0.968 125 D CA 0.894 54.864 54.000 -0.051 0.000 0.894 125 D CB -0.693 40.099 40.800 -0.013 0.000 0.909 125 D HN 0.328 nan 8.370 nan 0.000 0.520 126 N N 1.431 120.122 118.700 -0.016 0.000 2.446 126 N HA -0.044 4.696 4.740 0.000 0.000 0.179 126 N C 1.153 176.653 175.510 -0.017 0.000 1.054 126 N CA 0.843 53.889 53.050 -0.006 0.000 0.905 126 N CB -0.272 38.223 38.487 0.012 0.000 0.973 126 N HN 0.192 nan 8.380 nan 0.000 0.448 127 A N -0.219 122.579 122.820 -0.036 0.000 2.507 127 A HA 0.552 4.872 4.320 0.000 0.000 0.270 127 A C 0.783 178.341 177.584 -0.043 0.000 1.318 127 A CA -0.274 51.741 52.037 -0.037 0.000 0.924 127 A CB -0.637 18.336 19.000 -0.046 0.000 1.061 127 A HN 0.340 nan 8.150 nan 0.000 0.516 128 G N 0.373 109.149 108.800 -0.040 0.000 2.356 128 G HA2 0.502 4.462 3.960 0.000 0.000 0.298 128 G HA3 0.502 4.462 3.960 0.000 0.000 0.298 128 G C -0.293 174.600 174.900 -0.012 0.000 1.145 128 G CA -0.415 44.662 45.100 -0.038 0.000 0.850 128 G HN 0.552 nan 8.290 nan 0.000 0.487 129 Q N 1.178 120.979 119.800 0.002 0.000 2.533 129 Q HA 0.481 4.821 4.340 0.000 0.000 0.251 129 Q C -1.555 174.475 176.000 0.049 0.000 0.966 129 Q CA -0.884 54.926 55.803 0.012 0.000 0.714 129 Q CB 1.511 30.247 28.738 -0.004 0.000 1.284 129 Q HN 0.736 nan 8.270 nan 0.000 0.478 130 H N 0.534 119.558 119.070 -0.076 0.000 3.112 130 H HA 0.157 4.713 4.556 0.000 0.000 0.347 130 H C 0.363 175.638 175.328 -0.088 0.000 1.188 130 H CA 0.261 56.247 56.048 -0.103 0.000 1.240 130 H CB 2.053 31.720 29.762 -0.159 0.000 1.920 130 H HN 0.576 nan 8.280 nan 0.000 0.535 131 S N 2.964 118.458 115.700 -0.345 0.000 2.400 131 S HA -0.101 4.369 4.470 0.000 0.000 0.232 131 S C 1.082 175.684 174.600 0.004 0.000 1.025 131 S CA 0.861 58.981 58.200 -0.134 0.000 0.993 131 S CB 0.075 63.197 63.200 -0.130 0.000 0.808 131 S HN 0.609 nan 8.310 nan 0.000 0.478 132 R N 0.491 121.099 120.500 0.181 0.000 2.696 132 R HA 0.377 4.717 4.340 0.000 0.000 0.355 132 R C 1.182 177.535 176.300 0.088 0.000 1.138 132 R CA -0.186 55.988 56.100 0.123 0.000 1.059 132 R CB -0.283 30.027 30.300 0.016 0.000 1.380 132 R HN 0.401 nan 8.270 nan 0.000 0.578 133 L N 1.361 122.642 121.223 0.097 0.000 2.051 133 L HA -0.220 4.121 4.340 0.000 0.000 0.214 133 L C 2.031 178.915 176.870 0.025 0.000 1.076 133 L CA 2.286 57.137 54.840 0.019 0.000 0.758 133 L CB -0.356 41.719 42.059 0.027 0.000 0.890 133 L HN 0.263 nan 8.230 nan 0.000 0.433 134 A N -1.778 121.070 122.820 0.046 0.000 2.019 134 A HA -0.266 4.054 4.320 0.000 0.000 0.219 134 A C 2.258 179.877 177.584 0.058 0.000 1.164 134 A CA 1.637 53.697 52.037 0.039 0.000 0.644 134 A CB -1.104 17.916 19.000 0.034 0.000 0.805 134 A HN 0.684 nan 8.150 nan 0.000 0.449 135 Y N 0.359 120.630 120.300 -0.049 0.000 2.181 135 Y HA -0.097 4.454 4.550 0.000 0.000 0.288 135 Y C 2.652 178.506 175.900 -0.077 0.000 1.146 135 Y CA 1.394 59.458 58.100 -0.059 0.000 1.164 135 Y CB -0.258 38.167 38.460 -0.059 0.000 0.982 135 Y HN 0.330 nan 8.280 nan 0.000 0.515 136 A N 0.050 122.951 122.820 0.134 0.000 1.902 136 A HA -0.242 4.078 4.320 0.000 0.000 0.217 136 A C 2.048 179.631 177.584 -0.002 0.000 1.181 136 A CA 1.865 53.926 52.037 0.039 0.000 0.623 136 A CB -0.733 18.247 19.000 -0.034 0.000 0.818 136 A HN 0.649 nan 8.150 nan 0.000 0.443 137 Q N -0.760 119.036 119.800 -0.006 0.000 2.170 137 Q HA -0.059 4.281 4.340 0.000 0.000 0.203 137 Q C 2.008 177.989 176.000 -0.033 0.000 0.976 137 Q CA 1.208 57.003 55.803 -0.014 0.000 0.858 137 Q CB -0.324 28.408 28.738 -0.010 0.000 0.907 137 Q HN 0.672 nan 8.270 nan 0.000 0.433 138 A N -0.221 122.560 122.820 -0.065 0.000 2.238 138 A HA 0.307 4.627 4.320 0.000 0.000 0.208 138 A C 1.389 178.899 177.584 -0.123 0.000 1.177 138 A CA 0.737 52.713 52.037 -0.101 0.000 0.804 138 A CB -0.229 18.684 19.000 -0.145 0.000 0.823 138 A HN 0.451 nan 8.150 nan 0.000 0.482 139 G N -1.990 106.752 108.800 -0.096 0.000 2.157 139 G HA2 -0.032 3.928 3.960 0.000 0.000 0.239 139 G HA3 -0.032 3.928 3.960 0.000 0.000 0.239 139 G C 0.697 175.516 174.900 -0.134 0.000 0.982 139 G CA 0.216 45.263 45.100 -0.088 0.000 0.650 139 G HN 1.327 nan 8.290 nan 0.000 0.527 140 G N -0.710 107.972 108.800 -0.197 0.000 2.599 140 G HA2 0.600 4.560 3.960 0.000 0.000 0.264 140 G HA3 0.600 4.560 3.960 0.000 0.000 0.264 140 G C -0.069 174.863 174.900 0.053 0.000 1.200 140 G CA -0.654 44.346 45.100 -0.167 0.000 0.896 140 G HN 0.669 nan 8.290 nan 0.000 0.536 141 I N 0.251 120.886 120.570 0.108 0.000 2.389 141 I HA 0.195 4.365 4.170 0.000 0.000 0.288 141 I C -0.434 175.669 176.117 -0.023 0.000 0.999 141 I CA -0.711 60.593 61.300 0.008 0.000 1.129 141 I CB 2.246 40.180 38.000 -0.109 0.000 1.288 141 I HN 0.001 nan 8.210 nan 0.000 0.444 142 V N 7.170 127.026 119.914 -0.098 0.000 2.339 142 V HA 0.179 4.299 4.120 0.000 0.000 0.261 142 V C -0.322 175.701 176.094 -0.118 0.000 1.058 142 V CA -0.270 61.879 62.300 -0.251 0.000 0.897 142 V CB 0.511 32.016 31.823 -0.529 0.000 1.052 142 V HN 0.366 nan 8.190 nan 0.000 0.480 143 F N 4.953 124.753 119.950 -0.251 0.000 2.405 143 F HA 0.481 5.008 4.527 0.000 0.000 0.355 143 F C 0.571 176.315 175.800 -0.094 0.000 1.121 143 F CA -1.419 56.482 58.000 -0.165 0.000 1.112 143 F CB 1.148 40.021 39.000 -0.212 0.000 1.126 143 F HN 0.515 nan 8.300 nan 0.000 0.481 144 E N 8.266 128.381 120.200 -0.142 0.000 2.683 144 E HA 0.198 4.548 4.350 0.000 0.000 0.224 144 E C -2.085 174.234 176.600 -0.468 0.000 1.046 144 E CA -1.677 54.513 56.400 -0.349 0.000 0.811 144 E CB 1.027 30.546 29.700 -0.302 0.000 1.296 144 E HN 0.379 nan 8.360 nan 0.000 0.421 145 P HA -0.099 nan 4.420 nan 0.000 0.220 145 P C -0.127 177.111 177.300 -0.103 0.000 1.148 145 P CA 1.091 63.995 63.100 -0.327 0.000 0.803 145 P CB -0.047 31.562 31.700 -0.150 0.000 0.782 146 F N -4.606 115.076 119.950 -0.445 0.000 2.711 146 F HA 0.585 5.112 4.527 0.000 0.000 0.313 146 F C -1.200 174.354 175.800 -0.411 0.000 1.141 146 F CA -2.007 55.645 58.000 -0.581 0.000 0.941 146 F CB 0.346 38.732 39.000 -1.025 0.000 1.349 146 F HN -0.426 nan 8.300 nan 0.000 0.464 147 F N 2.684 122.485 119.950 -0.248 0.000 2.421 147 F HA 0.383 4.910 4.527 0.000 0.000 0.358 147 F C 1.477 177.256 175.800 -0.036 0.000 1.115 147 F CA -0.305 57.577 58.000 -0.198 0.000 1.160 147 F CB 1.376 40.296 39.000 -0.133 0.000 1.123 147 F HN 0.620 nan 8.300 nan 0.000 0.508 148 I N 2.067 122.602 120.570 -0.058 0.000 2.493 148 I HA -0.230 3.940 4.170 0.000 0.000 0.254 148 I C 2.102 178.279 176.117 0.100 0.000 1.160 148 I CA 1.299 62.642 61.300 0.071 0.000 1.445 148 I CB 0.082 38.032 38.000 -0.083 0.000 1.086 148 I HN 0.664 nan 8.210 nan 0.000 0.433 149 S N 0.081 115.839 115.700 0.097 0.000 2.507 149 S HA -0.106 4.364 4.470 0.000 0.000 0.235 149 S C 1.018 175.664 174.600 0.077 0.000 0.988 149 S CA 0.110 58.361 58.200 0.085 0.000 0.944 149 S CB -0.621 62.637 63.200 0.097 0.000 0.762 149 S HN 0.473 nan 8.310 nan 0.000 0.526 150 N N 1.731 120.494 118.700 0.105 0.000 2.437 150 N HA 0.122 4.862 4.740 0.000 0.000 0.243 150 N C -0.494 175.052 175.510 0.061 0.000 1.041 150 N CA -0.098 52.982 53.050 0.049 0.000 0.940 150 N CB 1.035 39.530 38.487 0.012 0.000 1.133 150 N HN 0.034 nan 8.380 nan 0.000 0.506 151 D N 2.060 122.487 120.400 0.044 0.000 2.149 151 D HA -0.125 4.515 4.640 0.000 0.000 0.198 151 D C 1.258 177.592 176.300 0.058 0.000 0.990 151 D CA 1.592 55.622 54.000 0.050 0.000 0.839 151 D CB 0.101 40.922 40.800 0.036 0.000 0.948 151 D HN 0.522 nan 8.370 nan 0.000 0.460 152 T N 0.847 115.434 114.554 0.055 0.000 2.777 152 T HA -0.105 4.245 4.350 0.000 0.000 0.266 152 T C 1.261 176.034 174.700 0.121 0.000 1.040 152 T CA 1.166 63.313 62.100 0.077 0.000 1.141 152 T CB -0.150 68.762 68.868 0.073 0.000 0.868 152 T HN 0.071 nan 8.240 nan 0.000 0.444 153 D N 0.911 121.372 120.400 0.103 0.000 2.123 153 D HA 0.005 4.645 4.640 0.000 0.000 0.200 153 D C 2.023 178.349 176.300 0.044 0.000 0.976 153 D CA 0.397 54.470 54.000 0.122 0.000 0.831 153 D CB -0.476 40.225 40.800 -0.165 0.000 0.974 153 D HN 0.166 nan 8.370 nan 0.000 0.469 154 L N 1.156 122.392 121.223 0.021 0.000 2.046 154 L HA -0.078 4.262 4.340 0.000 0.000 0.208 154 L C 2.075 178.986 176.870 0.068 0.000 1.077 154 L CA 1.808 56.658 54.840 0.016 0.000 0.747 154 L CB -0.883 41.249 42.059 0.123 0.000 0.896 154 L HN -0.023 nan 8.230 nan 0.000 0.432 155 A N -0.669 122.200 122.820 0.081 0.000 1.902 155 A HA -0.199 4.122 4.320 0.000 0.000 0.217 155 A C 2.257 179.882 177.584 0.069 0.000 1.181 155 A CA 1.876 53.957 52.037 0.073 0.000 0.623 155 A CB -1.037 18.000 19.000 0.062 0.000 0.818 155 A HN 0.500 nan 8.150 nan 0.000 0.443 156 L N -1.497 119.791 121.223 0.109 0.000 2.046 156 L HA -0.100 4.240 4.340 0.000 0.000 0.208 156 L C 2.178 179.074 176.870 0.043 0.000 1.077 156 L CA 2.215 57.108 54.840 0.088 0.000 0.747 156 L CB -0.766 41.392 42.059 0.164 0.000 0.896 156 L HN 0.434 nan 8.230 nan 0.000 0.432 157 F N 0.553 120.466 119.950 -0.062 0.000 2.095 157 F HA -0.257 4.270 4.527 0.000 0.000 0.298 157 F C 2.314 178.058 175.800 -0.093 0.000 1.104 157 F CA 2.068 59.966 58.000 -0.170 0.000 1.232 157 F CB -0.268 38.368 39.000 -0.606 0.000 0.987 157 F HN 0.042 nan 8.300 nan 0.000 0.475 158 K N -0.676 119.695 120.400 -0.048 0.000 2.097 158 K HA -0.147 4.173 4.320 0.000 0.000 0.206 158 K C 2.004 178.534 176.600 -0.117 0.000 1.049 158 K CA 1.948 58.191 56.287 -0.074 0.000 0.933 158 K CB -0.548 31.989 32.500 0.062 0.000 0.717 158 K HN 0.485 nan 8.250 nan 0.000 0.442 159 T N -2.819 111.686 114.554 -0.082 0.000 3.067 159 T HA 0.020 4.370 4.350 0.000 0.000 0.257 159 T C 1.442 176.098 174.700 -0.075 0.000 1.105 159 T CA 0.749 62.816 62.100 -0.054 0.000 1.104 159 T CB 0.227 69.079 68.868 -0.027 0.000 0.925 159 T HN -0.072 nan 8.240 nan 0.000 0.498 160 T N 1.386 115.852 114.554 -0.147 0.000 3.170 160 T HA 0.240 4.590 4.350 0.000 0.000 0.288 160 T C 1.416 175.986 174.700 -0.217 0.000 0.992 160 T CA -0.248 61.770 62.100 -0.136 0.000 0.909 160 T CB 0.452 69.238 68.868 -0.137 0.000 1.133 160 T HN 0.641 nan 8.240 nan 0.000 0.530 161 K N 0.485 120.630 120.400 -0.424 0.000 2.103 161 K HA -0.138 4.182 4.320 0.000 0.000 0.207 161 K C 1.375 177.757 176.600 -0.364 0.000 1.048 161 K CA 1.264 57.128 56.287 -0.705 0.000 0.930 161 K CB -0.418 31.301 32.500 -1.302 0.000 0.716 161 K HN 0.327 nan 8.250 nan 0.000 0.444 162 W N 1.582 122.762 121.300 -0.201 0.000 2.402 162 W HA 0.080 4.740 4.660 0.000 0.000 0.286 162 W C 2.565 179.045 176.519 -0.065 0.000 1.221 162 W CA 1.315 58.597 57.345 -0.104 0.000 1.257 162 W CB -0.652 28.760 29.460 -0.080 0.000 1.120 162 W HN 0.340 nan 8.180 nan 0.000 0.551 163 G N 0.180 109.048 108.800 0.114 0.000 2.403 163 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 163 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 163 G C 1.454 176.373 174.900 0.032 0.000 1.154 163 G CA 0.958 46.094 45.100 0.060 0.000 0.784 163 G HN 0.194 nan 8.290 nan 0.000 0.538 164 I N 0.451 121.012 120.570 -0.015 0.000 2.179 164 I HA -0.206 3.964 4.170 0.000 0.000 0.242 164 I C 2.749 178.921 176.117 0.090 0.000 1.088 164 I CA 0.701 62.017 61.300 0.026 0.000 1.357 164 I CB -0.293 37.729 38.000 0.037 0.000 1.051 164 I HN 0.176 nan 8.210 nan 0.000 0.409 165 C N 0.164 119.484 119.300 0.034 0.000 2.425 165 C HA -0.142 4.318 4.460 0.000 0.000 0.277 165 C C 2.953 178.002 174.990 0.098 0.000 1.280 165 C CA 0.809 59.847 59.018 0.035 0.000 1.744 165 C CB -1.200 26.469 27.740 -0.119 0.000 1.989 165 C HN 0.455 nan 8.230 nan 0.000 0.491 166 R N 1.176 121.743 120.500 0.112 0.000 2.075 166 R HA -0.081 4.259 4.340 0.000 0.000 0.232 166 R C 2.242 178.633 176.300 0.152 0.000 1.126 166 R CA 1.583 57.772 56.100 0.149 0.000 0.963 166 R CB -0.382 30.007 30.300 0.148 0.000 0.858 166 R HN 0.450 nan 8.270 nan 0.000 0.435 167 A N 1.110 124.008 122.820 0.129 0.000 1.908 167 A HA -0.168 4.152 4.320 0.000 0.000 0.218 167 A C 2.134 179.817 177.584 0.165 0.000 1.181 167 A CA 1.586 53.701 52.037 0.131 0.000 0.627 167 A CB -0.548 18.517 19.000 0.108 0.000 0.818 167 A HN 0.380 nan 8.150 nan 0.000 0.445 168 I N -0.368 120.326 120.570 0.207 0.000 2.142 168 I HA -0.288 3.882 4.170 0.000 0.000 0.240 168 I C 3.013 179.249 176.117 0.199 0.000 1.078 168 I CA 1.125 62.581 61.300 0.260 0.000 1.343 168 I CB -0.415 37.810 38.000 0.375 0.000 1.046 168 I HN 0.362 nan 8.210 nan 0.000 0.405 169 A N 0.559 123.483 122.820 0.174 0.000 1.883 169 A HA -0.259 4.061 4.320 0.000 0.000 0.217 169 A C 1.958 179.550 177.584 0.013 0.000 1.186 169 A CA 2.198 54.307 52.037 0.121 0.000 0.624 169 A CB -0.689 18.418 19.000 0.179 0.000 0.822 169 A HN 0.358 nan 8.150 nan 0.000 0.444 170 D N 0.107 120.564 120.400 0.095 0.000 2.104 170 D HA -0.114 4.527 4.640 0.000 0.000 0.194 170 D C 2.248 178.545 176.300 -0.005 0.000 0.994 170 D CA 1.717 55.756 54.000 0.065 0.000 0.830 170 D CB -0.523 40.374 40.800 0.162 0.000 0.959 170 D HN 0.433 nan 8.370 nan 0.000 0.452 171 A N 0.558 123.413 122.820 0.059 0.000 1.902 171 A HA -0.149 4.171 4.320 0.000 0.000 0.217 171 A C 2.420 180.053 177.584 0.082 0.000 1.181 171 A CA 1.023 53.098 52.037 0.063 0.000 0.623 171 A CB -0.730 18.334 19.000 0.106 0.000 0.818 171 A HN 0.208 nan 8.150 nan 0.000 0.443 172 I N -0.056 120.601 120.570 0.144 0.000 2.142 172 I HA -0.168 4.003 4.170 0.000 0.000 0.240 172 I C 1.990 178.181 176.117 0.123 0.000 1.078 172 I CA 0.514 61.979 61.300 0.275 0.000 1.343 172 I CB -0.613 37.481 38.000 0.157 0.000 1.046 172 I HN 0.373 nan 8.210 nan 0.000 0.405 176 L N 0.030 121.265 121.223 0.020 0.000 2.554 176 L HA 0.362 4.702 4.340 0.000 0.000 0.226 176 L C 1.326 178.214 176.870 0.030 0.000 1.137 176 L CA 0.946 55.836 54.840 0.083 0.000 0.863 176 L CB 0.247 42.389 42.059 0.140 0.000 0.985 176 L HN 0.460 nan 8.230 nan 0.000 0.451 177 G N -0.569 108.231 108.800 -0.001 0.000 2.168 177 G HA2 -0.170 3.790 3.960 0.000 0.000 0.197 177 G HA3 -0.170 3.790 3.960 0.000 0.000 0.197 177 G C 0.248 175.163 174.900 0.025 0.000 0.997 177 G CA -0.175 44.928 45.100 0.005 0.000 0.658 177 G HN 0.417 nan 8.290 nan 0.000 0.513 178 A N 0.188 123.027 122.820 0.032 0.000 2.316 178 A HA 0.920 5.240 4.320 0.000 0.000 0.284 178 A C 0.887 178.531 177.584 0.100 0.000 1.115 178 A CA 0.748 52.832 52.037 0.078 0.000 0.812 178 A CB 0.772 19.838 19.000 0.110 0.000 1.064 178 A HN 2.043 nan 8.150 nan 0.000 0.489 179 A N 1.738 124.633 122.820 0.125 0.000 2.462 179 A HA 0.399 4.719 4.320 0.000 0.000 0.243 179 A C 0.646 178.368 177.584 0.230 0.000 1.076 179 A CA -0.148 51.965 52.037 0.127 0.000 0.773 179 A CB -0.041 19.012 19.000 0.088 0.000 1.010 179 A HN 0.890 nan 8.150 nan 0.000 0.493 180 K N 0.979 121.495 120.400 0.194 0.000 2.485 180 K HA 0.281 4.601 4.320 0.000 0.000 0.277 180 K C 0.205 176.898 176.600 0.154 0.000 0.990 180 K CA 0.218 56.659 56.287 0.257 0.000 0.994 180 K CB 0.271 32.863 32.500 0.155 0.000 0.906 180 K HN 0.732 nan 8.250 nan 0.000 0.488 181 V N 0.000 119.955 119.914 0.068 0.000 2.409 181 V HA 0.000 4.120 4.120 0.000 0.000 0.244 181 V CA 0.000 62.222 62.300 -0.130 0.000 1.235 181 V CB 0.000 31.558 31.823 -0.442 0.000 1.184 181 V HN 0.000 nan 8.190 nan 0.000 0.556