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 2gre_1_C DATA FIRST_RESID 3 DATA SEQUENCE HHTKETXELI KELVSIPSPS GNTAKIINFI ENYVSEWNVE TKRNNKGALI DATA SEQUENCE LTVKGKNDAQ HRLLTAHVDT LGAXVKEIKP DGRLSLSXIG GFRWNSVEGE DATA SEQUENCE YCEIETSSGK TYTGTILXXX XXXXXXXXXX XXXXXXXXIE VRIDERVFSA DATA SEQUENCE DEVRELGIEV GDFVSFDPRV QITESGYIKS RHLDDKVSVA ILLKLIKRLQ DATA SEQUENCE DENVTLPYTT HFLISNNEXX XXXXXXNIPE ETVEYLAVDX GALGDGXXSD DATA SEQUENCE EYTVSICAKD SSGPYHYALR KHLVELAKTN HIEYKVDIYP YYXXXXXXXX DATA SEQUENCE RAGFDVKHAL IGAGIDSSHA FERTHESSIA HTEALVYAYV XSNLIE 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.374 175.328 0.077 0.000 0.993 3 H CA 0.000 56.074 56.048 0.043 0.000 1.023 3 H CB 0.000 29.862 29.762 0.166 0.000 1.292 4 H N 0.384 119.431 119.070 -0.038 0.000 2.290 4 H HA -0.082 4.474 4.556 -0.000 0.000 0.298 4 H C 2.188 177.496 175.328 -0.032 0.000 1.087 4 H CA 1.890 57.915 56.048 -0.038 0.000 1.291 4 H CB -0.473 29.256 29.762 -0.055 0.000 1.369 4 H HN 0.513 nan 8.280 nan 0.000 0.492 5 T N 0.992 115.367 114.554 -0.299 0.000 2.777 5 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 5 T C 1.780 176.400 174.700 -0.134 0.000 1.040 5 T CA 1.277 63.247 62.100 -0.216 0.000 1.141 5 T CB -0.105 68.579 68.868 -0.307 0.000 0.868 5 T HN 0.316 nan 8.240 nan 0.000 0.444 6 K N 1.061 121.379 120.400 -0.138 0.000 2.032 6 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 6 K C 2.470 179.056 176.600 -0.024 0.000 1.048 6 K CA 1.596 57.837 56.287 -0.077 0.000 0.927 6 K CB -0.157 32.302 32.500 -0.068 0.000 0.712 6 K HN 0.444 nan 8.250 nan 0.000 0.441 7 E N 0.268 120.470 120.200 0.003 0.000 2.085 7 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 7 E C 0.656 177.288 176.600 0.054 0.000 0.994 7 E CA 0.988 57.415 56.400 0.044 0.000 0.801 7 E CB -0.095 29.643 29.700 0.064 0.000 0.743 7 E HN 0.289 nan 8.360 nan 0.000 0.453 11 L N 1.862 123.118 121.223 0.055 0.000 2.093 11 L HA 0.102 4.442 4.340 -0.000 0.000 0.208 11 L C 1.857 178.722 176.870 -0.008 0.000 1.085 11 L CA 1.583 56.448 54.840 0.041 0.000 0.755 11 L CB -0.216 41.872 42.059 0.049 0.000 0.904 11 L HN 0.212 nan 8.230 nan 0.000 0.435 12 I N -0.168 120.399 120.570 -0.006 0.000 2.163 12 I HA -0.357 3.812 4.170 -0.000 0.000 0.243 12 I C 2.593 178.695 176.117 -0.025 0.000 1.085 12 I CA 1.891 63.180 61.300 -0.019 0.000 1.347 12 I CB -0.476 37.517 38.000 -0.011 0.000 1.044 12 I HN 0.321 nan 8.210 nan 0.000 0.408 13 K N 1.114 121.507 120.400 -0.012 0.000 2.057 13 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 13 K C 2.012 178.587 176.600 -0.041 0.000 1.049 13 K CA 1.635 57.914 56.287 -0.013 0.000 0.931 13 K CB -0.069 32.433 32.500 0.002 0.000 0.714 13 K HN 0.297 nan 8.250 nan 0.000 0.440 14 E N 0.558 120.733 120.200 -0.043 0.000 2.038 14 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 14 E C 2.122 178.581 176.600 -0.234 0.000 1.000 14 E CA 1.572 57.912 56.400 -0.099 0.000 0.803 14 E CB -0.055 29.643 29.700 -0.002 0.000 0.750 14 E HN 0.309 nan 8.360 nan 0.000 0.448 15 L N 0.163 121.268 121.223 -0.197 0.000 2.027 15 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 15 L C 2.487 179.250 176.870 -0.179 0.000 1.074 15 L CA 0.642 55.338 54.840 -0.241 0.000 0.745 15 L CB -0.339 41.634 42.059 -0.143 0.000 0.898 15 L HN 0.074 nan 8.230 nan 0.000 0.433 16 V N -0.873 118.984 119.914 -0.096 0.000 2.469 16 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 16 V C 2.421 178.496 176.094 -0.033 0.000 1.064 16 V CA 1.893 64.174 62.300 -0.032 0.000 1.066 16 V CB -0.378 31.462 31.823 0.027 0.000 0.667 16 V HN 0.372 nan 8.190 nan 0.000 0.461 17 S N -0.719 114.936 115.700 -0.075 0.000 2.547 17 S HA 0.135 4.605 4.470 -0.000 0.000 0.235 17 S C 0.685 175.215 174.600 -0.115 0.000 0.980 17 S CA 0.532 58.689 58.200 -0.072 0.000 0.941 17 S CB -0.312 62.843 63.200 -0.075 0.000 0.763 17 S HN 0.440 nan 8.310 nan 0.000 0.532 18 I N 2.587 123.048 120.570 -0.182 0.000 2.321 18 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 18 I C -2.573 173.456 176.117 -0.148 0.000 0.998 18 I CA -2.684 58.499 61.300 -0.195 0.000 1.227 18 I CB 1.388 39.201 38.000 -0.312 0.000 1.368 18 I HN -0.179 nan 8.210 nan 0.000 0.466 19 P HA 0.047 nan 4.420 nan 0.000 0.264 19 P C -0.564 176.641 177.300 -0.157 0.000 1.193 19 P CA -0.084 62.946 63.100 -0.118 0.000 0.763 19 P CB 0.531 32.180 31.700 -0.086 0.000 0.810 20 S N 2.318 117.905 115.700 -0.188 0.000 2.606 20 S HA 0.321 4.791 4.470 -0.000 0.000 0.156 20 S C -2.796 171.691 174.600 -0.189 0.000 1.308 20 S CA -1.428 56.660 58.200 -0.188 0.000 1.228 20 S CB 0.203 63.311 63.200 -0.154 0.000 1.568 20 S HN 0.181 nan 8.310 nan 0.000 0.397 21 P HA 0.215 nan 4.420 nan 0.000 0.272 21 P C -0.058 177.179 177.300 -0.104 0.000 1.223 21 P CA 0.125 63.144 63.100 -0.134 0.000 0.784 21 P CB 0.555 32.208 31.700 -0.078 0.000 0.923 22 S N 1.118 116.807 115.700 -0.019 0.000 2.626 22 S HA 0.266 4.736 4.470 -0.000 0.000 0.303 22 S C 1.576 176.204 174.600 0.047 0.000 1.256 22 S CA 1.183 59.389 58.200 0.008 0.000 1.069 22 S CB -0.745 62.479 63.200 0.040 0.000 0.807 22 S HN 0.933 nan 8.310 nan 0.000 0.500 23 G N 2.771 111.559 108.800 -0.019 0.000 2.259 23 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 23 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 23 G C 0.072 174.766 174.900 -0.344 0.000 1.001 23 G CA 0.022 45.145 45.100 0.040 0.000 0.627 23 G HN 0.683 nan 8.290 nan 0.000 0.501 24 N N 0.692 119.003 118.700 -0.648 0.000 2.687 24 N HA 0.373 5.113 4.740 -0.000 0.000 0.275 24 N C 1.043 176.305 175.510 -0.413 0.000 1.789 24 N CA 0.747 53.308 53.050 -0.816 0.000 0.806 24 N CB 0.374 37.891 38.487 -1.616 0.000 1.256 24 N HN 0.363 nan 8.380 nan 0.000 0.500 25 T N -3.316 111.092 114.554 -0.243 0.000 3.054 25 T HA 0.314 4.664 4.350 -0.000 0.000 0.255 25 T C 1.753 176.391 174.700 -0.103 0.000 1.035 25 T CA 0.369 62.379 62.100 -0.151 0.000 0.941 25 T CB 0.354 69.166 68.868 -0.095 0.000 1.026 25 T HN 0.138 nan 8.240 nan 0.000 0.533 26 A N 3.059 125.818 122.820 -0.102 0.000 1.881 26 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 26 A C 2.278 179.839 177.584 -0.039 0.000 1.215 26 A CA 2.401 54.403 52.037 -0.058 0.000 0.648 26 A CB -0.962 18.006 19.000 -0.053 0.000 0.832 26 A HN 0.569 nan 8.150 nan 0.000 0.455 27 K N -0.858 119.511 120.400 -0.051 0.000 2.211 27 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 27 K C 1.723 178.326 176.600 0.005 0.000 1.047 27 K CA 1.682 57.955 56.287 -0.024 0.000 0.935 27 K CB -0.263 32.210 32.500 -0.046 0.000 0.728 27 K HN 0.582 nan 8.250 nan 0.000 0.452 28 I N -0.369 120.187 120.570 -0.023 0.000 2.867 28 I HA -0.071 4.099 4.170 -0.000 0.000 0.265 28 I C 1.493 177.650 176.117 0.067 0.000 1.162 28 I CA 0.336 61.637 61.300 0.001 0.000 1.471 28 I CB 0.167 38.123 38.000 -0.074 0.000 1.123 28 I HN 0.073 nan 8.210 nan 0.000 0.440 29 I N 1.442 122.027 120.570 0.024 0.000 2.226 29 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 29 I C 2.027 178.162 176.117 0.029 0.000 1.100 29 I CA 1.772 63.085 61.300 0.022 0.000 1.374 29 I CB -0.747 37.254 38.000 0.002 0.000 1.057 29 I HN 0.276 nan 8.210 nan 0.000 0.413 30 N N -0.346 118.375 118.700 0.035 0.000 2.069 30 N HA -0.264 4.476 4.740 -0.000 0.000 0.191 30 N C 1.974 177.512 175.510 0.047 0.000 1.031 30 N CA 1.371 54.438 53.050 0.029 0.000 0.852 30 N CB -0.379 38.126 38.487 0.030 0.000 1.018 30 N HN 0.268 nan 8.380 nan 0.000 0.423 31 F N 1.895 121.815 119.950 -0.049 0.000 2.120 31 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 31 F C 1.868 177.637 175.800 -0.051 0.000 1.095 31 F CA 1.318 59.292 58.000 -0.043 0.000 1.249 31 F CB -0.127 38.839 39.000 -0.056 0.000 0.995 31 F HN -0.006 nan 8.300 nan 0.000 0.480 32 I N 0.125 120.727 120.570 0.053 0.000 2.286 32 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 32 I C 2.257 178.276 176.117 -0.163 0.000 1.104 32 I CA 1.290 62.533 61.300 -0.094 0.000 1.397 32 I CB -0.617 37.373 38.000 -0.016 0.000 1.072 32 I HN 0.158 nan 8.210 nan 0.000 0.417 33 E N 1.174 121.309 120.200 -0.108 0.000 2.070 33 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 33 E C 1.830 178.316 176.600 -0.190 0.000 1.004 33 E CA 1.855 58.181 56.400 -0.123 0.000 0.805 33 E CB -0.338 29.318 29.700 -0.074 0.000 0.744 33 E HN 0.612 nan 8.360 nan 0.000 0.451 34 N N -0.305 118.276 118.700 -0.198 0.000 2.188 34 N HA -0.183 4.557 4.740 -0.000 0.000 0.184 34 N C 1.821 177.129 175.510 -0.338 0.000 1.018 34 N CA 0.633 53.544 53.050 -0.231 0.000 0.858 34 N CB -0.224 38.147 38.487 -0.194 0.000 0.989 34 N HN 0.147 nan 8.380 nan 0.000 0.426 35 Y N 1.845 121.793 120.300 -0.587 0.000 2.256 35 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 35 Y C 1.959 177.275 175.900 -0.972 0.000 1.155 35 Y CA 1.041 58.730 58.100 -0.685 0.000 1.203 35 Y CB 0.081 38.102 38.460 -0.730 0.000 0.980 35 Y HN -0.038 nan 8.280 nan 0.000 0.530 36 V N -2.341 117.022 119.914 -0.918 0.000 3.483 36 V HA 0.126 4.246 4.120 -0.000 0.000 0.301 36 V C 1.816 177.459 176.094 -0.752 0.000 1.389 36 V CA 0.663 62.058 62.300 -1.508 0.000 1.101 36 V CB -0.459 30.815 31.823 -0.914 0.000 0.971 36 V HN 0.388 nan 8.190 nan 0.000 0.434 37 S N 0.589 116.003 115.700 -0.477 0.000 2.399 37 S HA -0.154 4.316 4.470 -0.000 0.000 0.231 37 S C 1.693 176.218 174.600 -0.125 0.000 1.022 37 S CA 1.424 59.487 58.200 -0.228 0.000 0.983 37 S CB -0.385 62.710 63.200 -0.175 0.000 0.803 37 S HN 0.624 nan 8.310 nan 0.000 0.480 38 E N 0.231 120.366 120.200 -0.109 0.000 2.230 38 E HA 0.070 4.420 4.350 -0.000 0.000 0.192 38 E C 0.204 176.921 176.600 0.195 0.000 0.987 38 E CA 0.062 56.493 56.400 0.051 0.000 0.841 38 E CB -0.265 29.483 29.700 0.080 0.000 0.783 38 E HN 0.624 nan 8.360 nan 0.000 0.481 39 W N 2.017 123.273 121.300 -0.073 0.000 2.073 39 W HA 0.026 4.685 4.660 -0.000 0.000 0.358 39 W C 1.700 178.194 176.519 -0.041 0.000 1.321 39 W CA -0.613 56.695 57.345 -0.062 0.000 1.317 39 W CB -0.596 28.825 29.460 -0.064 0.000 1.226 39 W HN 0.014 nan 8.180 nan 0.000 0.622 40 N N 0.039 118.855 118.700 0.193 0.000 2.039 40 N HA -0.125 4.615 4.740 -0.000 0.000 0.193 40 N C 0.103 175.678 175.510 0.109 0.000 1.044 40 N CA 0.857 53.969 53.050 0.103 0.000 0.847 40 N CB -0.499 38.015 38.487 0.044 0.000 1.030 40 N HN 0.040 nan 8.380 nan 0.000 0.422 41 V N 3.003 122.999 119.914 0.136 0.000 3.099 41 V HA -0.234 3.886 4.120 -0.000 0.000 0.272 41 V C 0.457 176.608 176.094 0.096 0.000 1.559 41 V CA 0.745 63.121 62.300 0.126 0.000 1.518 41 V CB -0.701 31.223 31.823 0.168 0.000 0.834 41 V HN 0.362 nan 8.190 nan 0.000 0.466 42 E N 3.368 123.620 120.200 0.087 0.000 2.373 42 E HA 0.576 4.926 4.350 -0.000 0.000 0.263 42 E C -0.277 176.369 176.600 0.077 0.000 1.073 42 E CA -0.721 55.723 56.400 0.073 0.000 0.894 42 E CB 1.096 30.839 29.700 0.072 0.000 1.008 42 E HN 0.618 nan 8.360 nan 0.000 0.420 43 T N 1.522 116.108 114.554 0.052 0.000 2.900 43 T HA 0.456 4.806 4.350 -0.000 0.000 0.295 43 T C -1.038 173.682 174.700 0.033 0.000 1.044 43 T CA -0.833 61.290 62.100 0.039 0.000 0.995 43 T CB 1.429 70.300 68.868 0.005 0.000 1.072 43 T HN 0.402 nan 8.240 nan 0.000 0.473 44 K N 2.047 122.466 120.400 0.031 0.000 2.571 44 K HA 0.332 4.652 4.320 -0.000 0.000 0.252 44 K C -1.159 175.451 176.600 0.017 0.000 0.956 44 K CA -0.678 55.623 56.287 0.023 0.000 0.822 44 K CB 1.647 34.165 32.500 0.029 0.000 1.286 44 K HN 0.420 nan 8.250 nan 0.000 0.439 45 R N 2.715 123.221 120.500 0.010 0.000 2.229 45 R HA 0.192 4.532 4.340 -0.000 0.000 0.328 45 R C 0.062 176.366 176.300 0.008 0.000 1.009 45 R CA -0.509 55.596 56.100 0.008 0.000 0.864 45 R CB 0.855 31.158 30.300 0.004 0.000 1.085 45 R HN 0.695 nan 8.270 nan 0.000 0.453 46 N N 0.961 119.667 118.700 0.009 0.000 2.207 46 N HA -0.158 4.582 4.740 -0.000 0.000 0.220 46 N C 1.117 176.634 175.510 0.011 0.000 1.303 46 N CA -0.021 53.034 53.050 0.009 0.000 0.875 46 N CB 0.498 38.992 38.487 0.012 0.000 1.094 46 N HN 0.454 nan 8.380 nan 0.000 0.435 47 N N 0.662 119.370 118.700 0.013 0.000 2.309 47 N HA -0.100 4.640 4.740 -0.000 0.000 0.182 47 N C 0.645 176.165 175.510 0.017 0.000 1.018 47 N CA 1.150 54.209 53.050 0.015 0.000 0.876 47 N CB 0.135 38.633 38.487 0.017 0.000 0.972 47 N HN 0.454 nan 8.380 nan 0.000 0.434 48 K N -0.596 119.816 120.400 0.019 0.000 2.361 48 K HA 0.088 4.407 4.320 -0.000 0.000 0.196 48 K C 0.933 177.541 176.600 0.014 0.000 1.039 48 K CA 0.551 56.850 56.287 0.020 0.000 1.001 48 K CB 0.396 32.912 32.500 0.026 0.000 0.795 48 K HN 0.184 nan 8.250 nan 0.000 0.495 49 G N 0.972 109.779 108.800 0.012 0.000 2.157 49 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.239 49 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.239 49 G C 0.232 175.138 174.900 0.009 0.000 0.982 49 G CA 0.023 45.127 45.100 0.006 0.000 0.650 49 G HN 0.455 nan 8.290 nan 0.000 0.527 50 A N -0.304 122.525 122.820 0.016 0.000 2.386 50 A HA 0.702 5.022 4.320 -0.000 0.000 0.246 50 A C 0.401 177.997 177.584 0.020 0.000 1.089 50 A CA 0.261 52.312 52.037 0.022 0.000 0.790 50 A CB 0.588 19.605 19.000 0.030 0.000 1.042 50 A HN 1.045 nan 8.150 nan 0.000 0.497 51 L N 1.113 122.353 121.223 0.028 0.000 2.341 51 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 51 L C -1.491 175.406 176.870 0.046 0.000 1.005 51 L CA -0.727 54.131 54.840 0.030 0.000 0.818 51 L CB 1.484 43.558 42.059 0.025 0.000 1.259 51 L HN 0.614 nan 8.230 nan 0.000 0.418 52 I N 5.376 125.974 120.570 0.047 0.000 2.355 52 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 52 I C -0.346 175.842 176.117 0.119 0.000 0.999 52 I CA -0.068 61.277 61.300 0.075 0.000 1.163 52 I CB 1.408 39.424 38.000 0.026 0.000 1.316 52 I HN 0.289 nan 8.210 nan 0.000 0.454 53 L N 6.127 127.461 121.223 0.186 0.000 2.280 53 L HA 0.551 4.891 4.340 -0.000 0.000 0.287 53 L C -0.265 176.797 176.870 0.319 0.000 1.023 53 L CA -0.342 54.623 54.840 0.209 0.000 0.819 53 L CB 1.134 43.296 42.059 0.171 0.000 1.212 53 L HN 0.533 nan 8.230 nan 0.000 0.420 54 T N 2.676 117.380 114.554 0.250 0.000 2.779 54 T HA 0.438 4.788 4.350 -0.000 0.000 0.280 54 T C -0.087 174.709 174.700 0.160 0.000 0.987 54 T CA -0.377 61.868 62.100 0.241 0.000 0.966 54 T CB 2.079 71.113 68.868 0.276 0.000 0.933 54 T HN 0.189 nan 8.240 nan 0.000 0.442 55 V N 5.047 125.048 119.914 0.145 0.000 2.313 55 V HA 0.312 4.432 4.120 -0.000 0.000 0.278 55 V C 0.643 176.720 176.094 -0.029 0.000 1.017 55 V CA -1.052 61.301 62.300 0.089 0.000 0.823 55 V CB 1.053 32.975 31.823 0.165 0.000 1.010 55 V HN 0.710 nan 8.190 nan 0.000 0.443 56 K N 2.820 123.196 120.400 -0.042 0.000 2.561 56 K HA 0.200 4.520 4.320 -0.000 0.000 0.280 56 K C 0.513 177.056 176.600 -0.096 0.000 0.975 56 K CA 0.507 56.741 56.287 -0.089 0.000 1.024 56 K CB 0.980 33.451 32.500 -0.047 0.000 0.883 56 K HN 0.916 nan 8.250 nan 0.000 0.496 57 G N 1.698 110.416 108.800 -0.137 0.000 2.714 57 G HA2 0.189 4.149 3.960 -0.000 0.000 0.292 57 G HA3 0.189 4.149 3.960 -0.000 0.000 0.292 57 G C 0.514 175.333 174.900 -0.135 0.000 1.308 57 G CA -0.503 44.515 45.100 -0.136 0.000 0.964 57 G HN 0.438 nan 8.290 nan 0.000 0.484 58 K N -0.355 119.948 120.400 -0.161 0.000 2.015 58 K HA -0.148 4.172 4.320 -0.000 0.000 0.216 58 K C 0.661 177.186 176.600 -0.125 0.000 1.052 58 K CA 1.166 57.365 56.287 -0.147 0.000 0.937 58 K CB -0.093 32.295 32.500 -0.186 0.000 0.719 58 K HN 0.430 nan 8.250 nan 0.000 0.446 59 N N 1.711 120.312 118.700 -0.165 0.000 2.437 59 N HA -0.031 4.709 4.740 -0.000 0.000 0.243 59 N C -0.627 174.894 175.510 0.018 0.000 1.041 59 N CA 0.186 53.204 53.050 -0.054 0.000 0.940 59 N CB 1.136 39.602 38.487 -0.036 0.000 1.133 59 N HN -0.003 nan 8.380 nan 0.000 0.506 60 D N 2.210 122.628 120.400 0.030 0.000 2.368 60 D HA 0.255 4.895 4.640 -0.000 0.000 0.218 60 D C 1.001 177.467 176.300 0.276 0.000 1.112 60 D CA 0.039 54.076 54.000 0.062 0.000 0.834 60 D CB 0.390 41.203 40.800 0.021 0.000 0.953 60 D HN 0.536 nan 8.370 nan 0.000 0.505 61 A N -0.542 122.405 122.820 0.212 0.000 2.147 61 A HA 0.220 4.540 4.320 -0.000 0.000 0.211 61 A C 0.718 178.417 177.584 0.192 0.000 1.160 61 A CA 0.243 52.385 52.037 0.174 0.000 0.781 61 A CB 0.220 19.280 19.000 0.101 0.000 0.842 61 A HN 0.244 nan 8.150 nan 0.000 0.475 62 Q N -0.183 119.803 119.800 0.310 0.000 2.323 62 Q HA 0.478 4.818 4.340 -0.000 0.000 0.271 62 Q C -1.507 174.717 176.000 0.373 0.000 1.048 62 Q CA -0.384 55.567 55.803 0.248 0.000 0.792 62 Q CB 2.019 30.817 28.738 0.101 0.000 1.280 62 Q HN 0.704 nan 8.270 nan 0.000 0.441 63 H N 0.517 119.565 119.070 -0.038 0.000 2.731 63 H HA 0.652 5.208 4.556 -0.000 0.000 0.368 63 H C -0.867 174.390 175.328 -0.119 0.000 1.168 63 H CA -1.096 54.916 56.048 -0.060 0.000 1.181 63 H CB 2.548 32.320 29.762 0.017 0.000 1.743 63 H HN 0.306 nan 8.280 nan 0.000 0.547 64 R N 1.446 121.929 120.500 -0.029 0.000 2.750 64 R HA 0.383 4.723 4.340 -0.000 0.000 0.281 64 R C -1.864 174.372 176.300 -0.105 0.000 0.972 64 R CA -0.737 55.306 56.100 -0.094 0.000 0.912 64 R CB 1.427 31.615 30.300 -0.186 0.000 1.187 64 R HN 0.398 nan 8.270 nan 0.000 0.464 65 L N 5.452 126.612 121.223 -0.105 0.000 2.381 65 L HA 0.564 4.904 4.340 -0.000 0.000 0.274 65 L C -1.908 174.778 176.870 -0.307 0.000 0.988 65 L CA -0.806 53.901 54.840 -0.221 0.000 0.824 65 L CB 1.668 43.566 42.059 -0.269 0.000 1.263 65 L HN 0.614 nan 8.230 nan 0.000 0.410 66 L N 3.854 124.874 121.223 -0.339 0.000 2.346 66 L HA 0.692 5.032 4.340 -0.000 0.000 0.276 66 L C 0.138 176.929 176.870 -0.131 0.000 1.006 66 L CA 0.027 54.742 54.840 -0.209 0.000 0.817 66 L CB 2.089 44.050 42.059 -0.164 0.000 1.272 66 L HN 0.670 nan 8.230 nan 0.000 0.421 67 T N 1.688 116.208 114.554 -0.056 0.000 2.906 67 T HA 0.955 5.305 4.350 -0.000 0.000 0.295 67 T C -1.627 173.142 174.700 0.116 0.000 1.075 67 T CA -0.242 61.874 62.100 0.027 0.000 1.005 67 T CB 1.633 70.493 68.868 -0.013 0.000 1.136 67 T HN 0.813 nan 8.240 nan 0.000 0.498 68 A N 2.819 125.718 122.820 0.131 0.000 2.589 68 A HA 0.690 5.010 4.320 -0.000 0.000 0.296 68 A C -1.109 176.551 177.584 0.127 0.000 1.062 68 A CA -0.841 51.267 52.037 0.117 0.000 0.686 68 A CB 1.115 20.160 19.000 0.075 0.000 1.282 68 A HN 1.042 nan 8.150 nan 0.000 0.404 69 H N 0.707 119.817 119.070 0.066 0.000 2.472 69 H HA 0.589 5.145 4.556 -0.000 0.000 0.338 69 H C 0.242 175.583 175.328 0.020 0.000 1.133 69 H CA -0.141 55.936 56.048 0.047 0.000 1.216 69 H CB 1.447 31.242 29.762 0.055 0.000 1.497 69 H HN 0.684 nan 8.280 nan 0.000 0.500 70 V N -0.764 119.197 119.914 0.079 0.000 3.590 70 V HA 0.018 4.137 4.120 -0.000 0.000 0.265 70 V C 0.457 176.552 176.094 0.003 0.000 1.239 70 V CA 0.080 62.374 62.300 -0.011 0.000 1.117 70 V CB -0.390 31.422 31.823 -0.018 0.000 0.818 70 V HN 0.756 nan 8.190 nan 0.000 0.451 71 D N 2.258 122.721 120.400 0.104 0.000 2.344 71 D HA 0.410 5.050 4.640 -0.000 0.000 0.244 71 D C 0.336 176.686 176.300 0.084 0.000 1.134 71 D CA 0.672 54.703 54.000 0.050 0.000 0.930 71 D CB 1.527 42.356 40.800 0.048 0.000 1.175 71 D HN 0.505 nan 8.370 nan 0.000 0.437 72 T N -2.628 111.903 114.554 -0.039 0.000 2.864 72 T HA 0.562 4.912 4.350 -0.000 0.000 0.289 72 T C 0.466 175.135 174.700 -0.051 0.000 1.082 72 T CA -1.074 60.968 62.100 -0.096 0.000 1.009 72 T CB 0.500 69.118 68.868 -0.416 0.000 1.234 72 T HN 0.319 nan 8.240 nan 0.000 0.526 73 L N 0.604 121.825 121.223 -0.002 0.000 2.473 73 L HA 0.625 4.964 4.340 -0.000 0.000 0.265 73 L C 1.290 178.127 176.870 -0.055 0.000 1.243 73 L CA 0.308 55.187 54.840 0.066 0.000 0.822 73 L CB -0.342 41.757 42.059 0.067 0.000 1.101 73 L HN 1.210 nan 8.230 nan 0.000 0.507 74 G N -0.919 107.854 108.800 -0.045 0.000 2.364 74 G HA2 0.641 4.600 3.960 -0.000 0.000 0.286 74 G HA3 0.641 4.600 3.960 -0.000 0.000 0.286 74 G C -2.050 172.827 174.900 -0.039 0.000 1.241 74 G CA 0.122 44.968 45.100 -0.424 0.000 0.887 74 G HN 0.930 nan 8.290 nan 0.000 0.484 78 K N 2.400 122.789 120.400 -0.020 0.000 2.361 78 K HA 0.486 4.806 4.320 -0.000 0.000 0.194 78 K C 0.393 176.979 176.600 -0.024 0.000 1.032 78 K CA 0.357 56.631 56.287 -0.022 0.000 1.048 78 K CB 1.460 33.955 32.500 -0.008 0.000 0.842 78 K HN 0.611 nan 8.250 nan 0.000 0.526 79 E N 0.612 120.797 120.200 -0.026 0.000 2.552 79 E HA 0.176 4.526 4.350 -0.000 0.000 0.297 79 E C -1.589 174.995 176.600 -0.028 0.000 1.038 79 E CA -0.518 55.867 56.400 -0.026 0.000 0.856 79 E CB 1.183 30.867 29.700 -0.026 0.000 1.222 79 E HN 0.193 nan 8.360 nan 0.000 0.422 80 I N 4.335 124.889 120.570 -0.026 0.000 2.304 80 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 80 I C 0.324 176.427 176.117 -0.024 0.000 1.018 80 I CA -0.512 60.770 61.300 -0.029 0.000 1.260 80 I CB 0.941 38.923 38.000 -0.031 0.000 1.390 80 I HN 0.177 nan 8.210 nan 0.000 0.475 81 K N 7.297 127.682 120.400 -0.024 0.000 2.154 81 K HA 0.267 4.587 4.320 -0.000 0.000 0.264 81 K C -1.665 174.929 176.600 -0.011 0.000 1.008 81 K CA -1.496 54.781 56.287 -0.018 0.000 0.937 81 K CB 0.655 33.144 32.500 -0.019 0.000 1.002 81 K HN 0.220 nan 8.250 nan 0.000 0.469 82 P HA -0.186 nan 4.420 nan 0.000 0.220 82 P C 0.517 177.828 177.300 0.017 0.000 1.148 82 P CA 1.304 64.407 63.100 0.004 0.000 0.803 82 P CB 0.048 31.750 31.700 0.003 0.000 0.782 83 D N -1.327 119.083 120.400 0.018 0.000 2.347 83 D HA 0.005 4.645 4.640 -0.000 0.000 0.215 83 D C 1.542 177.863 176.300 0.036 0.000 0.976 83 D CA 1.101 55.125 54.000 0.040 0.000 0.884 83 D CB -0.935 39.887 40.800 0.037 0.000 0.915 83 D HN 0.268 nan 8.370 nan 0.000 0.526 84 G N -0.165 108.636 108.800 0.002 0.000 2.194 84 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.236 84 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.236 84 G C 0.362 175.235 174.900 -0.045 0.000 0.987 84 G CA -0.079 45.002 45.100 -0.031 0.000 0.635 84 G HN 0.383 nan 8.290 nan 0.000 0.520 85 R N -0.274 120.211 120.500 -0.025 0.000 2.679 85 R HA 0.536 4.875 4.340 -0.000 0.000 0.269 85 R C -0.060 176.222 176.300 -0.031 0.000 1.076 85 R CA -0.232 55.852 56.100 -0.026 0.000 1.160 85 R CB 0.577 30.868 30.300 -0.015 0.000 1.054 85 R HN 0.154 nan 8.270 nan 0.000 0.507 86 L N 0.120 121.326 121.223 -0.028 0.000 2.344 86 L HA 0.334 4.674 4.340 -0.000 0.000 0.272 86 L C 0.512 177.359 176.870 -0.037 0.000 1.035 86 L CA -0.086 54.738 54.840 -0.027 0.000 0.807 86 L CB 1.548 43.599 42.059 -0.012 0.000 1.237 86 L HN 0.533 nan 8.230 nan 0.000 0.442 87 S N 1.720 117.394 115.700 -0.043 0.000 2.537 87 S HA 0.867 5.337 4.470 -0.000 0.000 0.301 87 S C -0.793 173.775 174.600 -0.053 0.000 1.092 87 S CA -0.505 57.654 58.200 -0.068 0.000 1.048 87 S CB 0.669 63.832 63.200 -0.062 0.000 1.053 87 S HN 0.423 nan 8.310 nan 0.000 0.501 88 L N 2.247 123.416 121.223 -0.090 0.000 2.370 88 L HA 0.607 4.947 4.340 -0.000 0.000 0.266 88 L C 0.119 177.035 176.870 0.077 0.000 1.002 88 L CA -0.669 54.173 54.840 0.004 0.000 0.818 88 L CB 2.181 44.273 42.059 0.056 0.000 1.325 88 L HN 0.574 nan 8.230 nan 0.000 0.418 92 G N 3.561 112.402 108.800 0.067 0.000 2.603 92 G HA2 0.218 4.178 3.960 -0.000 0.000 0.686 92 G HA3 0.218 4.178 3.960 -0.000 0.000 0.686 92 G C -0.170 174.687 174.900 -0.073 0.000 1.286 92 G CA -0.417 44.710 45.100 0.044 0.000 0.871 92 G HN 1.111 nan 8.290 nan 0.000 0.568 93 G N 0.454 109.182 108.800 -0.121 0.000 3.286 93 G HA2 0.734 4.694 3.960 -0.000 0.000 0.303 93 G HA3 0.734 4.694 3.960 -0.000 0.000 0.303 93 G C 0.069 174.832 174.900 -0.228 0.000 0.974 93 G CA 0.383 45.339 45.100 -0.241 0.000 1.635 93 G HN 1.428 nan 8.290 nan 0.000 0.535 94 F N -0.403 119.353 119.950 -0.324 0.000 2.697 94 F HA 0.753 5.280 4.527 -0.000 0.000 0.386 94 F C 0.150 175.753 175.800 -0.328 0.000 1.154 94 F CA -2.200 55.615 58.000 -0.308 0.000 1.108 94 F CB 1.161 39.986 39.000 -0.293 0.000 1.429 94 F HN -0.069 nan 8.300 nan 0.000 0.509 95 R N 0.044 120.500 120.500 -0.074 0.000 2.407 95 R HA 0.140 4.480 4.340 -0.000 0.000 0.303 95 R C -0.003 176.313 176.300 0.026 0.000 0.981 95 R CA -0.516 55.512 56.100 -0.121 0.000 0.905 95 R CB 1.064 31.346 30.300 -0.029 0.000 1.099 95 R HN 0.954 nan 8.270 nan 0.000 0.459 96 W N 2.128 123.456 121.300 0.047 0.000 2.342 96 W HA -0.204 4.455 4.660 -0.000 0.000 0.297 96 W C 1.916 178.483 176.519 0.080 0.000 1.213 96 W CA 1.028 58.448 57.345 0.124 0.000 1.251 96 W CB -0.223 29.267 29.460 0.050 0.000 1.136 96 W HN 0.753 nan 8.180 nan 0.000 0.526 97 N N 0.062 118.924 118.700 0.270 0.000 2.111 97 N HA -0.267 4.473 4.740 -0.000 0.000 0.197 97 N C 1.624 177.221 175.510 0.145 0.000 1.011 97 N CA 2.051 55.203 53.050 0.170 0.000 0.880 97 N CB -0.333 38.226 38.487 0.119 0.000 1.031 97 N HN 0.057 nan 8.380 nan 0.000 0.444 98 S N -0.546 115.204 115.700 0.084 0.000 2.660 98 S HA 0.030 4.500 4.470 -0.000 0.000 0.223 98 S C 1.157 175.687 174.600 -0.117 0.000 0.963 98 S CA 0.520 58.702 58.200 -0.030 0.000 0.932 98 S CB 0.320 63.337 63.200 -0.304 0.000 0.775 98 S HN 0.315 nan 8.310 nan 0.000 0.531 99 V N -2.869 117.015 119.914 -0.049 0.000 3.337 99 V HA 0.402 4.522 4.120 -0.000 0.000 0.307 99 V C 0.135 176.216 176.094 -0.021 0.000 1.505 99 V CA -0.563 61.627 62.300 -0.184 0.000 1.072 99 V CB -0.524 30.933 31.823 -0.611 0.000 0.929 99 V HN 0.381 nan 8.190 nan 0.000 0.455 100 E N 1.569 121.813 120.200 0.073 0.000 2.465 100 E HA 0.341 4.691 4.350 -0.000 0.000 0.260 100 E C 1.464 178.081 176.600 0.028 0.000 0.980 100 E CA 1.241 57.681 56.400 0.066 0.000 0.927 100 E CB 0.353 30.096 29.700 0.072 0.000 0.934 100 E HN 0.914 nan 8.360 nan 0.000 0.459 101 G N 3.775 112.593 108.800 0.030 0.000 2.212 101 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.266 101 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.266 101 G C 0.147 175.008 174.900 -0.064 0.000 0.978 101 G CA 0.505 45.608 45.100 0.005 0.000 0.632 101 G HN 0.647 nan 8.290 nan 0.000 0.537 102 E N -0.011 120.156 120.200 -0.055 0.000 2.442 102 E HA 0.314 4.664 4.350 -0.000 0.000 0.262 102 E C 0.278 176.918 176.600 0.067 0.000 1.004 102 E CA -0.186 56.161 56.400 -0.089 0.000 0.928 102 E CB 0.241 29.888 29.700 -0.088 0.000 0.937 102 E HN 0.520 nan 8.360 nan 0.000 0.446 103 Y N 1.104 121.455 120.300 0.085 0.000 2.314 103 Y HA 0.248 4.798 4.550 -0.000 0.000 0.334 103 Y C 0.780 176.774 175.900 0.157 0.000 1.266 103 Y CA -1.045 57.115 58.100 0.100 0.000 1.391 103 Y CB 0.681 39.185 38.460 0.072 0.000 1.306 103 Y HN 0.556 nan 8.280 nan 0.000 0.558 104 C N -0.860 118.637 119.300 0.329 0.000 3.332 104 C HA 0.684 5.144 4.460 -0.000 0.000 0.329 104 C C -1.314 173.784 174.990 0.180 0.000 1.434 104 C CA -0.999 58.184 59.018 0.275 0.000 1.314 104 C CB 1.825 29.767 27.740 0.336 0.000 1.664 104 C HN 0.846 nan 8.230 nan 0.000 0.457 105 E N 0.150 120.430 120.200 0.133 0.000 2.288 105 E HA 0.703 5.053 4.350 -0.000 0.000 0.268 105 E C -1.453 175.209 176.600 0.103 0.000 0.885 105 E CA -0.530 55.931 56.400 0.102 0.000 0.767 105 E CB 2.456 32.196 29.700 0.065 0.000 1.220 105 E HN 0.651 nan 8.360 nan 0.000 0.427 106 I N 1.435 122.080 120.570 0.125 0.000 2.418 106 I HA 0.238 4.408 4.170 -0.000 0.000 0.287 106 I C -0.176 176.026 176.117 0.141 0.000 1.008 106 I CA -0.489 60.895 61.300 0.140 0.000 1.104 106 I CB 1.777 39.873 38.000 0.159 0.000 1.264 106 I HN 0.353 nan 8.210 nan 0.000 0.438 107 E N 5.334 125.611 120.200 0.128 0.000 2.151 107 E HA 0.376 4.726 4.350 -0.000 0.000 0.275 107 E C -0.482 176.196 176.600 0.130 0.000 0.936 107 E CA -0.523 55.942 56.400 0.107 0.000 0.777 107 E CB 1.435 31.189 29.700 0.090 0.000 1.108 107 E HN 0.707 nan 8.360 nan 0.000 0.401 108 T N 1.075 115.699 114.554 0.117 0.000 2.847 108 T HA 0.166 4.515 4.350 -0.000 0.000 0.279 108 T C 1.286 176.041 174.700 0.091 0.000 0.984 108 T CA -0.490 61.678 62.100 0.112 0.000 0.988 108 T CB 1.456 70.402 68.868 0.130 0.000 1.040 108 T HN 0.323 nan 8.240 nan 0.000 0.528 109 S N 0.654 116.402 115.700 0.080 0.000 2.359 109 S HA -0.173 4.296 4.470 -0.000 0.000 0.223 109 S C 2.283 176.915 174.600 0.054 0.000 1.039 109 S CA 1.747 59.988 58.200 0.069 0.000 1.042 109 S CB -0.953 62.279 63.200 0.053 0.000 0.915 109 S HN 0.855 nan 8.310 nan 0.000 0.439 110 S N -0.284 115.446 115.700 0.049 0.000 2.420 110 S HA -0.091 4.378 4.470 -0.000 0.000 0.237 110 S C 1.509 176.123 174.600 0.024 0.000 1.023 110 S CA 1.885 60.106 58.200 0.036 0.000 0.991 110 S CB -0.520 62.704 63.200 0.040 0.000 0.792 110 S HN 0.940 nan 8.310 nan 0.000 0.488 111 G N -0.286 108.530 108.800 0.027 0.000 2.201 111 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.212 111 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.212 111 G C 0.010 174.898 174.900 -0.021 0.000 0.994 111 G CA 0.230 45.334 45.100 0.007 0.000 0.644 111 G HN 0.584 nan 8.290 nan 0.000 0.508 112 K N 2.303 122.686 120.400 -0.029 0.000 2.326 112 K HA 0.603 4.922 4.320 -0.000 0.000 0.275 112 K C 0.769 177.273 176.600 -0.160 0.000 1.018 112 K CA 0.533 56.749 56.287 -0.119 0.000 0.962 112 K CB 0.577 33.002 32.500 -0.125 0.000 0.953 112 K HN 0.540 nan 8.250 nan 0.000 0.475 113 T N 0.598 114.979 114.554 -0.288 0.000 2.912 113 T HA 0.617 4.967 4.350 -0.000 0.000 0.288 113 T C -0.730 173.671 174.700 -0.499 0.000 1.030 113 T CA -0.646 61.312 62.100 -0.236 0.000 1.020 113 T CB 0.640 69.444 68.868 -0.107 0.000 1.056 113 T HN 0.353 nan 8.240 nan 0.000 0.480 114 Y N 0.151 120.455 120.300 0.007 0.000 2.570 114 Y HA 0.623 5.173 4.550 -0.000 0.000 0.345 114 Y C 1.053 176.955 175.900 0.003 0.000 1.014 114 Y CA -0.968 57.130 58.100 -0.002 0.000 1.063 114 Y CB 2.283 40.738 38.460 -0.009 0.000 1.272 114 Y HN 1.017 nan 8.280 nan 0.000 0.477 115 T N -1.287 113.358 114.554 0.152 0.000 2.936 115 T HA 0.931 5.281 4.350 -0.000 0.000 0.282 115 T C 0.029 174.775 174.700 0.077 0.000 1.003 115 T CA -0.294 61.856 62.100 0.084 0.000 1.005 115 T CB 1.687 70.561 68.868 0.010 0.000 1.097 115 T HN 1.031 nan 8.240 nan 0.000 0.532 116 G N -0.438 108.405 108.800 0.071 0.000 2.550 116 G HA2 0.577 4.537 3.960 -0.000 0.000 0.293 116 G HA3 0.577 4.537 3.960 -0.000 0.000 0.293 116 G C -1.429 173.554 174.900 0.138 0.000 1.402 116 G CA -0.836 44.313 45.100 0.081 0.000 0.784 116 G HN 0.873 nan 8.290 nan 0.000 0.482 117 T N 0.516 115.163 114.554 0.156 0.000 2.886 117 T HA 0.536 4.886 4.350 -0.000 0.000 0.292 117 T C -0.156 174.646 174.700 0.170 0.000 1.012 117 T CA -0.270 61.973 62.100 0.239 0.000 0.982 117 T CB 1.637 70.659 68.868 0.256 0.000 1.018 117 T HN 0.464 nan 8.240 nan 0.000 0.451 118 I N 3.222 123.897 120.570 0.175 0.000 2.441 118 I HA 0.378 4.548 4.170 -0.000 0.000 0.287 118 I C -0.208 175.956 176.117 0.080 0.000 1.049 118 I CA -0.123 61.256 61.300 0.131 0.000 1.381 118 I CB 0.437 38.534 38.000 0.162 0.000 1.409 118 I HN 0.352 nan 8.210 nan 0.000 0.523 142 E N 3.225 123.334 120.200 -0.152 0.000 2.263 142 E HA 0.828 5.178 4.350 -0.000 0.000 0.264 142 E C -1.039 175.545 176.600 -0.026 0.000 0.923 142 E CA -1.144 55.208 56.400 -0.082 0.000 0.802 142 E CB 3.468 33.138 29.700 -0.049 0.000 1.228 142 E HN 0.337 nan 8.360 nan 0.000 0.417 143 V N 2.265 122.177 119.914 -0.002 0.000 2.378 143 V HA 0.276 4.396 4.120 -0.000 0.000 0.288 143 V C -0.050 176.054 176.094 0.018 0.000 1.016 143 V CA -0.662 61.659 62.300 0.036 0.000 0.840 143 V CB 1.258 33.114 31.823 0.056 0.000 0.994 143 V HN 0.518 nan 8.190 nan 0.000 0.431 144 R N 5.652 126.169 120.500 0.029 0.000 2.272 144 R HA 0.361 4.701 4.340 -0.000 0.000 0.334 144 R C -0.234 176.069 176.300 0.005 0.000 1.117 144 R CA -0.259 55.849 56.100 0.013 0.000 0.966 144 R CB 0.421 30.738 30.300 0.028 0.000 1.049 144 R HN 0.830 nan 8.270 nan 0.000 0.477 145 I N 3.319 123.872 120.570 -0.027 0.000 2.575 145 I HA 0.066 4.236 4.170 -0.000 0.000 0.285 145 I C -0.380 175.703 176.117 -0.056 0.000 1.085 145 I CA -0.199 61.079 61.300 -0.037 0.000 1.403 145 I CB 0.971 38.931 38.000 -0.067 0.000 1.409 145 I HN 0.537 nan 8.210 nan 0.000 0.557 146 D N 6.634 127.018 120.400 -0.026 0.000 2.801 146 D HA 0.227 4.867 4.640 -0.000 0.000 0.232 146 D C -0.711 175.569 176.300 -0.032 0.000 1.128 146 D CA 0.576 54.557 54.000 -0.032 0.000 1.003 146 D CB -0.025 40.756 40.800 -0.032 0.000 1.110 146 D HN 0.421 nan 8.370 nan 0.000 0.477 147 E N -0.021 120.125 120.200 -0.091 0.000 2.347 147 E HA 0.186 4.536 4.350 -0.000 0.000 0.285 147 E C -0.759 175.700 176.600 -0.234 0.000 0.925 147 E CA -0.729 55.593 56.400 -0.129 0.000 0.779 147 E CB 1.107 30.701 29.700 -0.176 0.000 1.233 147 E HN -0.151 nan 8.360 nan 0.000 0.414 148 R N 1.916 122.276 120.500 -0.232 0.000 3.152 148 R HA 0.219 4.559 4.340 -0.000 0.000 0.209 148 R C -0.431 175.465 176.300 -0.672 0.000 1.649 148 R CA 0.094 55.958 56.100 -0.394 0.000 1.185 148 R CB -0.753 29.454 30.300 -0.155 0.000 1.258 148 R HN 0.256 nan 8.270 nan 0.000 0.656 149 V N -0.304 119.105 119.914 -0.841 0.000 2.638 149 V HA 0.515 4.635 4.120 -0.000 0.000 0.306 149 V C -0.207 175.444 176.094 -0.738 0.000 1.052 149 V CA -0.778 61.109 62.300 -0.689 0.000 0.885 149 V CB 1.617 33.231 31.823 -0.347 0.000 0.999 149 V HN 0.408 nan 8.190 nan 0.000 0.424 150 F N 2.585 122.515 119.950 -0.034 0.000 2.706 150 F HA 0.536 5.063 4.527 -0.000 0.000 0.313 150 F C 1.066 176.850 175.800 -0.026 0.000 1.096 150 F CA 0.381 58.365 58.000 -0.027 0.000 1.219 150 F CB 0.942 39.930 39.000 -0.020 0.000 1.051 150 F HN 0.822 nan 8.300 nan 0.000 0.568 151 S N -0.873 114.872 115.700 0.075 0.000 2.625 151 S HA 0.710 5.180 4.470 -0.000 0.000 0.271 151 S C 0.537 175.136 174.600 -0.002 0.000 1.161 151 S CA -0.288 57.940 58.200 0.047 0.000 0.820 151 S CB 1.274 64.509 63.200 0.059 0.000 1.137 151 S HN -0.023 nan 8.310 nan 0.000 0.470 152 A N 0.930 123.748 122.820 -0.003 0.000 1.933 152 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 152 A C 1.402 178.972 177.584 -0.023 0.000 1.175 152 A CA 2.260 54.286 52.037 -0.019 0.000 0.628 152 A CB -1.441 17.551 19.000 -0.013 0.000 0.814 152 A HN 0.889 nan 8.150 nan 0.000 0.444 153 D N 0.093 120.486 120.400 -0.012 0.000 2.117 153 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 153 D C 1.850 178.135 176.300 -0.025 0.000 0.982 153 D CA 1.331 55.323 54.000 -0.013 0.000 0.828 153 D CB -0.402 40.396 40.800 -0.003 0.000 0.967 153 D HN 0.620 nan 8.370 nan 0.000 0.464 154 E N 0.565 120.750 120.200 -0.026 0.000 2.070 154 E HA -0.157 4.193 4.350 -0.000 0.000 0.197 154 E C 2.253 178.796 176.600 -0.095 0.000 1.004 154 E CA 0.895 57.264 56.400 -0.051 0.000 0.805 154 E CB -0.184 29.485 29.700 -0.051 0.000 0.744 154 E HN 0.151 nan 8.360 nan 0.000 0.451 155 V N 1.237 121.090 119.914 -0.101 0.000 2.343 155 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 155 V C 2.361 178.386 176.094 -0.114 0.000 1.051 155 V CA 1.742 63.961 62.300 -0.136 0.000 1.036 155 V CB -0.454 31.302 31.823 -0.112 0.000 0.654 155 V HN 0.193 nan 8.190 nan 0.000 0.451 156 R N -0.428 120.032 120.500 -0.068 0.000 2.096 156 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 156 R C 2.322 178.601 176.300 -0.036 0.000 1.127 156 R CA 1.593 57.667 56.100 -0.043 0.000 0.968 156 R CB -0.263 30.022 30.300 -0.025 0.000 0.861 156 R HN 0.604 nan 8.270 nan 0.000 0.440 157 E N 0.291 120.467 120.200 -0.040 0.000 2.130 157 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 157 E C 1.629 178.217 176.600 -0.021 0.000 0.998 157 E CA 0.977 57.362 56.400 -0.025 0.000 0.806 157 E CB -0.036 29.648 29.700 -0.026 0.000 0.738 157 E HN 0.078 nan 8.360 nan 0.000 0.459 158 L N -0.828 120.352 121.223 -0.072 0.000 2.349 158 L HA -0.104 4.236 4.340 -0.000 0.000 0.220 158 L C 1.768 178.671 176.870 0.054 0.000 1.130 158 L CA 1.984 56.769 54.840 -0.092 0.000 0.791 158 L CB -0.492 41.332 42.059 -0.392 0.000 0.918 158 L HN 0.384 nan 8.230 nan 0.000 0.444 159 G N -1.666 107.156 108.800 0.036 0.000 2.238 159 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 159 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 159 G C 0.508 175.445 174.900 0.062 0.000 0.996 159 G CA 0.003 45.151 45.100 0.080 0.000 0.632 159 G HN 0.252 nan 8.290 nan 0.000 0.503 160 I N 1.299 121.881 120.570 0.021 0.000 2.588 160 I HA 0.554 4.724 4.170 -0.000 0.000 0.283 160 I C 0.437 176.552 176.117 -0.003 0.000 1.119 160 I CA 0.085 61.392 61.300 0.013 0.000 1.419 160 I CB 1.368 39.343 38.000 -0.041 0.000 1.394 160 I HN 0.212 nan 8.210 nan 0.000 0.562 161 E N 4.141 124.343 120.200 0.003 0.000 2.408 161 E HA 0.409 4.759 4.350 -0.000 0.000 0.275 161 E C -1.248 175.339 176.600 -0.022 0.000 0.935 161 E CA -0.696 55.698 56.400 -0.009 0.000 0.775 161 E CB 1.911 31.610 29.700 -0.002 0.000 1.277 161 E HN 0.200 nan 8.360 nan 0.000 0.455 162 V N 2.823 122.720 119.914 -0.028 0.000 2.720 162 V HA 0.314 4.434 4.120 -0.000 0.000 0.307 162 V C 1.543 177.601 176.094 -0.060 0.000 1.071 162 V CA 1.941 64.216 62.300 -0.041 0.000 1.199 162 V CB 0.326 32.128 31.823 -0.034 0.000 0.900 162 V HN 0.994 nan 8.190 nan 0.000 0.494 163 G N 3.273 112.013 108.800 -0.101 0.000 2.259 163 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 163 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 163 G C -0.064 174.677 174.900 -0.266 0.000 1.001 163 G CA -0.022 44.979 45.100 -0.166 0.000 0.627 163 G HN 0.670 nan 8.290 nan 0.000 0.501 164 D N 0.465 120.775 120.400 -0.151 0.000 2.382 164 D HA 0.494 5.134 4.640 -0.000 0.000 0.240 164 D C 0.295 176.507 176.300 -0.147 0.000 1.146 164 D CA 0.207 54.155 54.000 -0.087 0.000 0.897 164 D CB 0.353 41.163 40.800 0.017 0.000 1.197 164 D HN 0.128 nan 8.370 nan 0.000 0.432 165 F N 0.277 120.236 119.950 0.016 0.000 2.394 165 F HA 0.311 4.838 4.527 -0.000 0.000 0.340 165 F C 0.436 176.232 175.800 -0.007 0.000 1.105 165 F CA -0.575 57.424 58.000 -0.001 0.000 1.124 165 F CB 1.152 40.142 39.000 -0.017 0.000 1.145 165 F HN -0.105 nan 8.300 nan 0.000 0.505 166 V N 2.637 122.641 119.914 0.149 0.000 2.487 166 V HA 0.432 4.552 4.120 -0.000 0.000 0.298 166 V C -0.546 175.482 176.094 -0.111 0.000 1.028 166 V CA -0.845 61.488 62.300 0.054 0.000 0.860 166 V CB 1.629 33.499 31.823 0.078 0.000 0.991 166 V HN 0.799 nan 8.190 nan 0.000 0.427 167 S N 4.125 119.760 115.700 -0.109 0.000 2.549 167 S HA 0.803 5.273 4.470 -0.000 0.000 0.297 167 S C -0.818 173.694 174.600 -0.146 0.000 1.115 167 S CA -0.643 57.420 58.200 -0.228 0.000 1.059 167 S CB 1.218 64.368 63.200 -0.083 0.000 1.046 167 S HN 0.360 nan 8.310 nan 0.000 0.506 168 F N 0.880 120.916 119.950 0.142 0.000 2.410 168 F HA 0.326 4.852 4.527 -0.000 0.000 0.349 168 F C 0.279 176.132 175.800 0.089 0.000 1.117 168 F CA -1.070 56.991 58.000 0.101 0.000 1.104 168 F CB 0.608 39.616 39.000 0.013 0.000 1.122 168 F HN 0.429 nan 8.300 nan 0.000 0.483 169 D N 5.164 125.719 120.400 0.259 0.000 2.450 169 D HA 0.063 4.703 4.640 -0.000 0.000 0.247 169 D C -1.556 174.788 176.300 0.074 0.000 1.162 169 D CA -1.435 52.662 54.000 0.162 0.000 0.879 169 D CB 0.897 41.808 40.800 0.184 0.000 1.163 169 D HN 0.255 nan 8.370 nan 0.000 0.472 170 P HA 0.030 nan 4.420 nan 0.000 0.245 170 P C -0.239 177.026 177.300 -0.057 0.000 1.206 170 P CA -0.046 63.001 63.100 -0.088 0.000 0.781 170 P CB 0.353 32.080 31.700 0.045 0.000 0.994 171 R N -0.970 119.525 120.500 -0.009 0.000 3.322 171 R HA -0.126 4.214 4.340 -0.000 0.000 0.253 171 R C -0.139 176.159 176.300 -0.004 0.000 0.987 171 R CA 0.017 56.112 56.100 -0.007 0.000 0.666 171 R CB -2.312 27.972 30.300 -0.026 0.000 1.072 171 R HN 0.170 nan 8.270 nan 0.000 0.447 172 V N 1.203 121.121 119.914 0.006 0.000 2.530 172 V HA 0.244 4.364 4.120 -0.000 0.000 0.282 172 V C 0.254 176.357 176.094 0.015 0.000 1.048 172 V CA 0.343 62.650 62.300 0.010 0.000 0.997 172 V CB 1.500 33.332 31.823 0.015 0.000 0.987 172 V HN 0.414 nan 8.190 nan 0.000 0.477 173 Q N 5.998 125.810 119.800 0.019 0.000 2.295 173 Q HA 0.553 4.893 4.340 -0.000 0.000 0.268 173 Q C -2.010 174.011 176.000 0.035 0.000 1.010 173 Q CA -0.716 55.101 55.803 0.024 0.000 0.856 173 Q CB 2.016 30.766 28.738 0.020 0.000 1.349 173 Q HN 0.723 nan 8.270 nan 0.000 0.412 174 I N 2.835 123.425 120.570 0.034 0.000 2.378 174 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 174 I C -0.174 175.972 176.117 0.048 0.000 0.992 174 I CA -0.607 60.716 61.300 0.038 0.000 1.154 174 I CB 2.148 40.158 38.000 0.017 0.000 1.315 174 I HN 0.628 nan 8.210 nan 0.000 0.448 175 T N 4.871 119.472 114.554 0.079 0.000 2.928 175 T HA 0.170 4.520 4.350 -0.000 0.000 0.284 175 T C 1.184 175.927 174.700 0.072 0.000 1.008 175 T CA -0.526 61.636 62.100 0.102 0.000 1.057 175 T CB 1.356 70.347 68.868 0.204 0.000 1.018 175 T HN 0.565 nan 8.240 nan 0.000 0.493 176 E N 1.135 121.375 120.200 0.066 0.000 2.204 176 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 176 E C 1.971 178.603 176.600 0.054 0.000 0.989 176 E CA 1.167 57.593 56.400 0.045 0.000 0.824 176 E CB -0.070 29.655 29.700 0.041 0.000 0.756 176 E HN 0.658 nan 8.360 nan 0.000 0.477 177 S N -0.216 115.549 115.700 0.108 0.000 2.607 177 S HA 0.157 4.626 4.470 -0.000 0.000 0.224 177 S C 1.522 176.169 174.600 0.079 0.000 0.969 177 S CA 0.378 58.656 58.200 0.131 0.000 0.927 177 S CB 0.224 63.564 63.200 0.233 0.000 0.772 177 S HN 0.395 nan 8.310 nan 0.000 0.533 178 G N -0.287 108.506 108.800 -0.011 0.000 2.131 178 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.223 178 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.223 178 G C -0.211 174.465 174.900 -0.374 0.000 0.990 178 G CA -0.123 44.824 45.100 -0.255 0.000 0.671 178 G HN 0.561 nan 8.290 nan 0.000 0.521 179 Y N -0.797 119.543 120.300 0.067 0.000 2.335 179 Y HA 0.678 5.228 4.550 -0.000 0.000 0.323 179 Y C 0.714 176.616 175.900 0.003 0.000 1.224 179 Y CA -0.752 57.395 58.100 0.078 0.000 1.241 179 Y CB 1.407 39.945 38.460 0.131 0.000 1.235 179 Y HN 0.241 nan 8.280 nan 0.000 0.492 180 I N 3.094 123.757 120.570 0.154 0.000 2.362 180 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 180 I C -1.169 175.000 176.117 0.087 0.000 0.994 180 I CA -0.411 60.939 61.300 0.082 0.000 1.158 180 I CB 0.490 38.507 38.000 0.027 0.000 1.315 180 I HN 0.504 nan 8.210 nan 0.000 0.451 181 K N 5.248 125.686 120.400 0.063 0.000 2.270 181 K HA 0.711 5.031 4.320 -0.000 0.000 0.255 181 K C -1.242 175.372 176.600 0.022 0.000 0.936 181 K CA -0.653 55.658 56.287 0.039 0.000 0.809 181 K CB 1.922 34.437 32.500 0.024 0.000 1.131 181 K HN 0.653 nan 8.250 nan 0.000 0.427 182 S N 1.097 116.806 115.700 0.015 0.000 2.614 182 S HA 0.100 4.570 4.470 -0.000 0.000 0.280 182 S C -0.444 174.134 174.600 -0.037 0.000 1.111 182 S CA -0.827 57.368 58.200 -0.009 0.000 0.847 182 S CB 1.213 64.411 63.200 -0.003 0.000 1.079 182 S HN 0.750 nan 8.310 nan 0.000 0.452 183 R N 2.199 122.632 120.500 -0.111 0.000 2.340 183 R HA 0.091 4.431 4.340 -0.000 0.000 0.215 183 R C -0.216 175.839 176.300 -0.409 0.000 1.017 183 R CA 0.727 56.681 56.100 -0.244 0.000 1.111 183 R CB -1.025 29.114 30.300 -0.268 0.000 1.049 183 R HN 0.728 nan 8.270 nan 0.000 0.490 184 H N 0.535 119.598 119.070 -0.012 0.000 4.199 184 H HA 0.288 4.844 4.556 -0.000 0.000 0.167 184 H C 1.504 176.818 175.328 -0.024 0.000 1.512 184 H CA 0.469 56.507 56.048 -0.017 0.000 1.274 184 H CB -0.165 29.587 29.762 -0.017 0.000 1.058 184 H HN -0.013 nan 8.280 nan 0.000 0.560 185 L N 0.389 121.678 121.223 0.110 0.000 5.081 185 L HA -0.193 4.147 4.340 -0.000 0.000 0.423 185 L C -0.489 176.386 176.870 0.008 0.000 1.019 185 L CA 0.948 55.806 54.840 0.030 0.000 1.223 185 L CB -1.799 40.269 42.059 0.015 0.000 1.940 185 L HN 0.549 nan 8.230 nan 0.000 0.675 186 D N 0.391 120.822 120.400 0.052 0.000 2.563 186 D HA 0.359 4.999 4.640 -0.000 0.000 0.222 186 D C 0.217 176.446 176.300 -0.118 0.000 1.145 186 D CA 0.003 54.031 54.000 0.048 0.000 1.001 186 D CB 0.831 41.742 40.800 0.184 0.000 1.049 186 D HN 0.345 nan 8.370 nan 0.000 0.515 187 D N 1.214 121.407 120.400 -0.345 0.000 2.992 187 D HA 0.067 4.707 4.640 -0.000 0.000 0.372 187 D C 0.564 176.734 176.300 -0.216 0.000 1.374 187 D CA -0.426 53.386 54.000 -0.312 0.000 0.769 187 D CB 0.337 40.729 40.800 -0.680 0.000 1.215 187 D HN 0.061 nan 8.370 nan 0.000 0.473 188 K N -0.488 119.831 120.400 -0.134 0.000 2.365 188 K HA 0.006 4.326 4.320 -0.000 0.000 0.199 188 K C 1.676 178.244 176.600 -0.054 0.000 1.045 188 K CA 0.449 56.681 56.287 -0.092 0.000 0.962 188 K CB 0.550 33.005 32.500 -0.076 0.000 0.759 188 K HN 0.129 nan 8.250 nan 0.000 0.469 189 V N 1.000 120.889 119.914 -0.041 0.000 2.261 189 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 189 V C 2.065 178.156 176.094 -0.006 0.000 1.047 189 V CA 1.902 64.192 62.300 -0.017 0.000 1.015 189 V CB -0.314 31.504 31.823 -0.009 0.000 0.642 189 V HN 0.258 nan 8.190 nan 0.000 0.446 190 S N -0.267 115.425 115.700 -0.013 0.000 2.382 190 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 190 S C 1.979 176.595 174.600 0.027 0.000 1.027 190 S CA 1.388 59.600 58.200 0.019 0.000 0.991 190 S CB -0.177 63.036 63.200 0.021 0.000 0.823 190 S HN 0.388 nan 8.310 nan 0.000 0.469 191 V N 1.937 121.846 119.914 -0.007 0.000 2.407 191 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 191 V C 2.590 178.692 176.094 0.013 0.000 1.055 191 V CA 1.661 63.964 62.300 0.004 0.000 1.049 191 V CB -1.157 30.648 31.823 -0.030 0.000 0.662 191 V HN 0.545 nan 8.190 nan 0.000 0.455 192 A N -0.270 122.552 122.820 0.004 0.000 1.930 192 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 192 A C 2.185 179.799 177.584 0.050 0.000 1.175 192 A CA 1.525 53.571 52.037 0.014 0.000 0.627 192 A CB -0.438 18.565 19.000 0.005 0.000 0.815 192 A HN 0.491 nan 8.150 nan 0.000 0.443 193 I N -0.095 120.507 120.570 0.053 0.000 2.179 193 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 193 I C 2.343 178.513 176.117 0.089 0.000 1.088 193 I CA 1.115 62.459 61.300 0.074 0.000 1.357 193 I CB -0.307 37.741 38.000 0.080 0.000 1.051 193 I HN 0.296 nan 8.210 nan 0.000 0.409 194 L N -0.274 121.008 121.223 0.098 0.000 2.042 194 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 194 L C 2.549 179.412 176.870 -0.012 0.000 1.076 194 L CA 0.999 55.892 54.840 0.089 0.000 0.749 194 L CB -0.642 41.525 42.059 0.181 0.000 0.893 194 L HN 0.280 nan 8.230 nan 0.000 0.432 195 L N -0.118 121.142 121.223 0.062 0.000 2.083 195 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 195 L C 2.575 179.575 176.870 0.217 0.000 1.083 195 L CA 1.647 56.590 54.840 0.171 0.000 0.752 195 L CB -0.945 41.220 42.059 0.177 0.000 0.899 195 L HN 0.175 nan 8.230 nan 0.000 0.433 196 K N -0.855 119.623 120.400 0.131 0.000 2.167 196 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 196 K C 2.024 178.632 176.600 0.012 0.000 1.052 196 K CA 0.584 56.924 56.287 0.088 0.000 0.956 196 K CB -0.537 32.013 32.500 0.083 0.000 0.735 196 K HN 0.174 nan 8.250 nan 0.000 0.451 197 L N 1.546 122.783 121.223 0.023 0.000 2.017 197 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 197 L C 2.027 178.856 176.870 -0.068 0.000 1.073 197 L CA 1.452 56.310 54.840 0.030 0.000 0.745 197 L CB -0.436 41.676 42.059 0.089 0.000 0.894 197 L HN 0.030 nan 8.230 nan 0.000 0.432 198 I N -0.566 119.890 120.570 -0.189 0.000 2.127 198 I HA -0.292 3.878 4.170 -0.000 0.000 0.241 198 I C 2.520 178.505 176.117 -0.221 0.000 1.075 198 I CA 1.228 62.392 61.300 -0.228 0.000 1.334 198 I CB -0.541 37.355 38.000 -0.174 0.000 1.040 198 I HN 0.222 nan 8.210 nan 0.000 0.405 199 K N 1.175 121.347 120.400 -0.380 0.000 2.044 199 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 199 K C 2.160 178.525 176.600 -0.392 0.000 1.049 199 K CA 1.603 57.445 56.287 -0.741 0.000 0.927 199 K CB -0.504 31.492 32.500 -0.840 0.000 0.713 199 K HN 0.184 nan 8.250 nan 0.000 0.443 200 R N 0.176 120.549 120.500 -0.211 0.000 2.081 200 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 200 R C 2.429 178.692 176.300 -0.062 0.000 1.131 200 R CA 1.396 57.425 56.100 -0.119 0.000 0.960 200 R CB -0.309 29.958 30.300 -0.054 0.000 0.856 200 R HN 0.168 nan 8.270 nan 0.000 0.436 201 L N 0.534 121.744 121.223 -0.023 0.000 2.043 201 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 201 L C 2.854 179.689 176.870 -0.057 0.000 1.075 201 L CA 1.896 56.738 54.840 0.003 0.000 0.752 201 L CB -0.625 41.438 42.059 0.006 0.000 0.891 201 L HN 0.418 nan 8.230 nan 0.000 0.432 202 Q N 0.168 119.890 119.800 -0.129 0.000 1.946 202 Q HA -0.210 4.130 4.340 -0.000 0.000 0.199 202 Q C 1.839 177.754 176.000 -0.142 0.000 0.979 202 Q CA 1.768 57.484 55.803 -0.146 0.000 0.834 202 Q CB 0.009 28.616 28.738 -0.218 0.000 0.899 202 Q HN 0.404 nan 8.270 nan 0.000 0.431 203 D N 0.746 121.033 120.400 -0.188 0.000 2.191 203 D HA -0.231 4.409 4.640 -0.000 0.000 0.190 203 D C 1.261 177.500 176.300 -0.102 0.000 1.007 203 D CA 1.818 55.727 54.000 -0.152 0.000 0.865 203 D CB -0.201 40.500 40.800 -0.165 0.000 0.929 203 D HN 0.507 nan 8.370 nan 0.000 0.447 204 E N -0.277 119.873 120.200 -0.083 0.000 2.479 204 E HA 0.024 4.374 4.350 -0.000 0.000 0.193 204 E C -0.376 176.204 176.600 -0.033 0.000 1.049 204 E CA -0.200 56.168 56.400 -0.053 0.000 0.870 204 E CB -0.027 29.649 29.700 -0.040 0.000 0.944 204 E HN 0.181 nan 8.360 nan 0.000 0.492 205 N N 0.244 118.921 118.700 -0.039 0.000 2.716 205 N HA -0.167 4.573 4.740 -0.000 0.000 0.250 205 N C -0.942 174.559 175.510 -0.015 0.000 1.033 205 N CA 0.440 53.472 53.050 -0.030 0.000 0.727 205 N CB -1.510 36.958 38.487 -0.031 0.000 0.950 205 N HN -0.032 nan 8.380 nan 0.000 0.541 206 V N -0.037 119.878 119.914 0.002 0.000 2.715 206 V HA 0.175 4.295 4.120 -0.000 0.000 0.299 206 V C 1.051 177.132 176.094 -0.021 0.000 1.054 206 V CA 0.069 62.377 62.300 0.013 0.000 1.077 206 V CB 1.470 33.337 31.823 0.073 0.000 0.972 206 V HN 0.279 nan 8.190 nan 0.000 0.484 207 T N 6.481 121.011 114.554 -0.040 0.000 2.743 207 T HA 0.463 4.813 4.350 -0.000 0.000 0.292 207 T C -0.002 174.640 174.700 -0.097 0.000 0.972 207 T CA -0.358 61.703 62.100 -0.064 0.000 0.967 207 T CB 0.454 69.281 68.868 -0.068 0.000 0.926 207 T HN 0.370 nan 8.240 nan 0.000 0.459 208 L N 6.220 127.384 121.223 -0.098 0.000 2.525 208 L HA 0.113 4.453 4.340 -0.000 0.000 0.278 208 L C -0.731 176.017 176.870 -0.203 0.000 1.218 208 L CA -1.338 53.424 54.840 -0.131 0.000 0.878 208 L CB 0.546 42.554 42.059 -0.086 0.000 1.127 208 L HN 0.447 nan 8.230 nan 0.000 0.492 209 P HA -0.094 nan 4.420 nan 0.000 0.225 209 P C -0.586 176.221 177.300 -0.822 0.000 1.156 209 P CA 1.209 63.973 63.100 -0.559 0.000 0.787 209 P CB 0.244 31.538 31.700 -0.677 0.000 0.802 210 Y N -1.602 118.608 120.300 -0.150 0.000 2.477 210 Y HA 0.329 4.879 4.550 -0.000 0.000 0.347 210 Y C 0.732 176.476 175.900 -0.260 0.000 0.981 210 Y CA -1.122 56.871 58.100 -0.178 0.000 1.033 210 Y CB 0.702 39.066 38.460 -0.159 0.000 1.245 210 Y HN -0.440 nan 8.280 nan 0.000 0.455 211 T N 2.602 117.019 114.554 -0.230 0.000 2.866 211 T HA 0.140 4.490 4.350 -0.000 0.000 0.293 211 T C -0.174 174.217 174.700 -0.516 0.000 1.005 211 T CA 0.551 62.359 62.100 -0.486 0.000 1.162 211 T CB -0.202 68.108 68.868 -0.931 0.000 0.968 211 T HN 0.579 nan 8.240 nan 0.000 0.530 212 T N 4.804 119.087 114.554 -0.451 0.000 2.848 212 T HA 0.329 4.679 4.350 -0.000 0.000 0.285 212 T C -0.575 173.810 174.700 -0.525 0.000 0.995 212 T CA -0.797 61.020 62.100 -0.471 0.000 0.970 212 T CB 0.766 69.411 68.868 -0.371 0.000 0.976 212 T HN 0.527 nan 8.240 nan 0.000 0.441 213 H N 2.167 121.068 119.070 -0.281 0.000 2.458 213 H HA 0.400 4.956 4.556 -0.000 0.000 0.330 213 H C -0.955 174.155 175.328 -0.363 0.000 1.111 213 H CA -0.705 55.246 56.048 -0.162 0.000 1.245 213 H CB 0.967 30.685 29.762 -0.073 0.000 1.456 213 H HN 0.471 nan 8.280 nan 0.000 0.488 214 F N 3.046 123.064 119.950 0.114 0.000 2.375 214 F HA 0.148 4.675 4.527 -0.000 0.000 0.361 214 F C 0.028 175.859 175.800 0.051 0.000 1.117 214 F CA -0.919 57.121 58.000 0.068 0.000 1.037 214 F CB 1.060 40.106 39.000 0.076 0.000 1.192 214 F HN 0.254 nan 8.300 nan 0.000 0.452 215 L N 5.730 127.035 121.223 0.137 0.000 2.265 215 L HA 0.563 4.903 4.340 -0.000 0.000 0.289 215 L C -0.767 176.161 176.870 0.096 0.000 1.033 215 L CA -0.419 54.467 54.840 0.077 0.000 0.814 215 L CB 0.510 42.562 42.059 -0.011 0.000 1.203 215 L HN 0.507 nan 8.230 nan 0.000 0.423 216 I N 5.243 125.869 120.570 0.092 0.000 2.310 216 I HA 0.222 4.392 4.170 -0.000 0.000 0.287 216 I C 0.510 176.670 176.117 0.073 0.000 1.073 216 I CA -0.250 61.100 61.300 0.083 0.000 1.216 216 I CB 0.777 38.816 38.000 0.066 0.000 1.415 216 I HN 0.819 nan 8.210 nan 0.000 0.480 217 S N 4.742 120.500 115.700 0.097 0.000 2.652 217 S HA 0.294 4.764 4.470 -0.000 0.000 0.270 217 S C 0.466 175.124 174.600 0.097 0.000 1.243 217 S CA -0.539 57.718 58.200 0.095 0.000 0.999 217 S CB 1.005 64.276 63.200 0.117 0.000 0.973 217 S HN 0.809 nan 8.310 nan 0.000 0.544 218 N N 0.661 119.402 118.700 0.068 0.000 2.240 218 N HA 0.225 4.965 4.740 -0.000 0.000 0.240 218 N C -0.935 174.595 175.510 0.033 0.000 1.277 218 N CA -0.777 52.302 53.050 0.048 0.000 0.873 218 N CB 0.236 38.733 38.487 0.017 0.000 1.222 218 N HN 0.406 nan 8.380 nan 0.000 0.507 219 N N 1.360 120.078 118.700 0.031 0.000 2.242 219 N HA 0.129 4.869 4.740 -0.000 0.000 0.292 219 N C -0.539 174.928 175.510 -0.072 0.000 1.125 219 N CA -0.490 52.558 53.050 -0.004 0.000 0.783 219 N CB 2.101 40.596 38.487 0.013 0.000 1.558 219 N HN 0.188 nan 8.380 nan 0.000 0.472 230 I N 2.389 122.820 120.570 -0.232 0.000 2.534 230 I HA 0.335 4.505 4.170 -0.000 0.000 0.286 230 I C -2.215 173.780 176.117 -0.204 0.000 1.094 230 I CA -1.417 59.710 61.300 -0.289 0.000 1.055 230 I CB 2.201 39.913 38.000 -0.481 0.000 1.225 230 I HN 0.346 nan 8.210 nan 0.000 0.435 231 P HA -0.003 nan 4.420 nan 0.000 0.265 231 P C 0.651 177.876 177.300 -0.126 0.000 1.187 231 P CA 0.074 63.079 63.100 -0.159 0.000 0.766 231 P CB 0.737 32.345 31.700 -0.153 0.000 0.820 232 E N 2.082 122.227 120.200 -0.092 0.000 2.267 232 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 232 E C 1.139 177.685 176.600 -0.090 0.000 0.998 232 E CA 0.828 57.196 56.400 -0.053 0.000 0.830 232 E CB 0.167 29.851 29.700 -0.027 0.000 0.751 232 E HN 0.473 nan 8.360 nan 0.000 0.491 233 E N 0.008 120.085 120.200 -0.206 0.000 2.465 233 E HA -0.001 4.348 4.350 -0.000 0.000 0.191 233 E C -0.181 176.309 176.600 -0.183 0.000 1.053 233 E CA 0.115 56.367 56.400 -0.246 0.000 0.869 233 E CB -0.012 29.471 29.700 -0.362 0.000 0.977 233 E HN -0.069 nan 8.360 nan 0.000 0.483 234 T N 1.108 115.604 114.554 -0.098 0.000 2.853 234 T HA 0.159 4.509 4.350 -0.000 0.000 0.298 234 T C 1.131 175.839 174.700 0.013 0.000 0.978 234 T CA -0.180 61.929 62.100 0.016 0.000 1.152 234 T CB 1.872 70.757 68.868 0.029 0.000 0.914 234 T HN -0.063 nan 8.240 nan 0.000 0.539 235 V N 2.248 122.163 119.914 0.002 0.000 3.307 235 V HA 0.221 4.341 4.120 -0.000 0.000 0.244 235 V C 0.816 176.910 176.094 0.001 0.000 1.196 235 V CA 0.732 63.018 62.300 -0.023 0.000 1.132 235 V CB 0.210 31.981 31.823 -0.087 0.000 0.875 235 V HN 0.769 nan 8.190 nan 0.000 0.468 236 E N -0.887 119.328 120.200 0.024 0.000 2.288 236 E HA 0.501 4.851 4.350 -0.000 0.000 0.268 236 E C -1.951 174.755 176.600 0.176 0.000 0.885 236 E CA -0.682 55.775 56.400 0.094 0.000 0.767 236 E CB 2.900 32.660 29.700 0.100 0.000 1.220 236 E HN 0.172 nan 8.360 nan 0.000 0.427 237 Y N 2.451 122.800 120.300 0.081 0.000 2.331 237 Y HA 0.393 4.942 4.550 -0.000 0.000 0.326 237 Y C -1.953 173.992 175.900 0.075 0.000 1.020 237 Y CA -1.039 57.108 58.100 0.079 0.000 1.136 237 Y CB 0.931 39.447 38.460 0.094 0.000 1.157 237 Y HN 0.409 nan 8.280 nan 0.000 0.444 238 L N 6.238 127.568 121.223 0.178 0.000 2.298 238 L HA 0.907 5.246 4.340 -0.000 0.000 0.284 238 L C -0.762 176.189 176.870 0.134 0.000 1.013 238 L CA -0.489 54.407 54.840 0.094 0.000 0.824 238 L CB 1.048 43.039 42.059 -0.113 0.000 1.221 238 L HN 0.717 nan 8.230 nan 0.000 0.418 239 A N 5.104 128.055 122.820 0.219 0.000 2.328 239 A HA 0.637 4.957 4.320 -0.000 0.000 0.284 239 A C -0.650 176.999 177.584 0.109 0.000 1.160 239 A CA -0.480 51.688 52.037 0.217 0.000 0.818 239 A CB 0.536 19.707 19.000 0.285 0.000 1.087 239 A HN 0.568 nan 8.150 nan 0.000 0.504 240 V N 3.771 123.754 119.914 0.116 0.000 2.333 240 V HA 0.535 4.655 4.120 -0.000 0.000 0.274 240 V C -0.293 175.869 176.094 0.113 0.000 1.028 240 V CA -0.185 62.174 62.300 0.098 0.000 0.851 240 V CB 0.634 32.515 31.823 0.098 0.000 1.000 240 V HN 1.032 nan 8.190 nan 0.000 0.456 244 A N -0.660 121.986 122.820 -0.290 0.000 2.302 244 A HA 0.822 5.142 4.320 -0.000 0.000 0.285 244 A C 0.536 178.133 177.584 0.022 0.000 1.105 244 A CA -0.371 51.616 52.037 -0.084 0.000 0.816 244 A CB 0.295 19.329 19.000 0.058 0.000 1.067 244 A HN 0.819 nan 8.150 nan 0.000 0.489 245 L N 0.940 122.202 121.223 0.065 0.000 2.891 245 L HA 0.615 4.955 4.340 -0.000 0.000 0.216 245 L C 1.490 178.416 176.870 0.093 0.000 1.209 245 L CA -0.137 54.760 54.840 0.095 0.000 0.957 245 L CB 0.411 42.524 42.059 0.091 0.000 1.876 245 L HN 0.749 nan 8.230 nan 0.000 0.532 246 G N -1.235 107.597 108.800 0.054 0.000 3.735 246 G HA2 0.346 4.305 3.960 -0.000 0.000 0.283 246 G HA3 0.346 4.305 3.960 -0.000 0.000 0.283 246 G C -0.699 174.239 174.900 0.063 0.000 1.007 246 G CA -0.004 45.139 45.100 0.070 0.000 0.821 246 G HN 0.691 nan 8.290 nan 0.000 0.505 247 D N -1.516 118.918 120.400 0.057 0.000 2.895 247 D HA 0.524 5.164 4.640 -0.000 0.000 0.320 247 D C 0.951 177.279 176.300 0.047 0.000 1.249 247 D CA -0.294 53.733 54.000 0.046 0.000 0.997 247 D CB -0.189 40.633 40.800 0.036 0.000 1.430 247 D HN 0.190 nan 8.370 nan 0.000 0.558 252 D N 1.037 121.469 120.400 0.053 0.000 2.453 252 D HA 0.441 5.081 4.640 -0.000 0.000 0.238 252 D C -0.219 176.063 176.300 -0.030 0.000 1.088 252 D CA -0.239 53.806 54.000 0.075 0.000 0.854 252 D CB 1.144 42.012 40.800 0.113 0.000 1.076 252 D HN 0.481 nan 8.370 nan 0.000 0.533 253 E N 2.468 122.508 120.200 -0.266 0.000 2.403 253 E HA 0.032 4.382 4.350 -0.000 0.000 0.188 253 E C 0.062 176.277 176.600 -0.641 0.000 1.056 253 E CA 0.111 56.254 56.400 -0.429 0.000 0.892 253 E CB 0.303 29.726 29.700 -0.462 0.000 1.049 253 E HN 0.604 nan 8.360 nan 0.000 0.465 254 Y N -0.071 120.302 120.300 0.123 0.000 2.453 254 Y HA 0.118 4.668 4.550 -0.000 0.000 0.247 254 Y C 1.079 177.092 175.900 0.190 0.000 1.124 254 Y CA -0.250 57.936 58.100 0.144 0.000 1.243 254 Y CB 0.867 39.369 38.460 0.068 0.000 1.213 254 Y HN -0.054 nan 8.280 nan 0.000 0.523 255 T N -2.788 111.892 114.554 0.209 0.000 2.907 255 T HA 0.575 4.925 4.350 -0.000 0.000 0.290 255 T C -0.831 173.958 174.700 0.147 0.000 1.066 255 T CA -0.930 61.257 62.100 0.144 0.000 1.012 255 T CB 1.802 70.691 68.868 0.034 0.000 1.184 255 T HN -0.170 nan 8.240 nan 0.000 0.522 256 V N 1.245 121.251 119.914 0.154 0.000 2.546 256 V HA 0.577 4.697 4.120 -0.000 0.000 0.284 256 V C 0.296 176.479 176.094 0.147 0.000 1.050 256 V CA -0.241 62.152 62.300 0.155 0.000 0.981 256 V CB 1.255 33.178 31.823 0.166 0.000 0.990 256 V HN 1.116 nan 8.190 nan 0.000 0.474 257 S N 6.609 122.392 115.700 0.139 0.000 2.499 257 S HA 0.615 5.085 4.470 -0.000 0.000 0.279 257 S C -0.542 174.118 174.600 0.100 0.000 1.219 257 S CA -0.599 57.692 58.200 0.152 0.000 1.062 257 S CB 0.273 63.612 63.200 0.232 0.000 0.978 257 S HN 0.615 nan 8.310 nan 0.000 0.489 258 I N 4.322 124.921 120.570 0.048 0.000 2.410 258 I HA 0.303 4.473 4.170 -0.000 0.000 0.286 258 I C -0.211 175.814 176.117 -0.153 0.000 1.009 258 I CA -0.630 60.638 61.300 -0.055 0.000 1.111 258 I CB 1.460 39.437 38.000 -0.038 0.000 1.262 258 I HN 0.587 nan 8.210 nan 0.000 0.443 259 C N 5.607 124.710 119.300 -0.329 0.000 2.415 259 C HA 0.604 5.064 4.460 -0.000 0.000 0.369 259 C C 1.523 176.334 174.990 -0.299 0.000 1.279 259 C CA -0.224 58.478 59.018 -0.527 0.000 1.886 259 C CB 0.231 27.430 27.740 -0.901 0.000 2.468 259 C HN 0.929 nan 8.230 nan 0.000 0.553 260 A N 4.968 127.693 122.820 -0.158 0.000 2.195 260 A HA 0.321 4.641 4.320 -0.000 0.000 0.210 260 A C 0.635 178.252 177.584 0.056 0.000 1.165 260 A CA 0.485 52.510 52.037 -0.021 0.000 0.806 260 A CB 0.021 19.009 19.000 -0.020 0.000 0.847 260 A HN 0.856 nan 8.150 nan 0.000 0.482 261 K N 0.072 120.509 120.400 0.062 0.000 2.622 261 K HA 0.323 4.642 4.320 -0.000 0.000 0.273 261 K C -2.459 174.182 176.600 0.068 0.000 0.957 261 K CA -0.175 56.147 56.287 0.058 0.000 0.861 261 K CB 1.150 33.633 32.500 -0.028 0.000 1.405 261 K HN 0.229 nan 8.250 nan 0.000 0.406 262 D N 0.132 120.577 120.400 0.076 0.000 2.837 262 D HA 0.167 4.807 4.640 -0.000 0.000 0.294 262 D C 0.677 177.008 176.300 0.052 0.000 1.158 262 D CA -0.017 54.059 54.000 0.127 0.000 1.073 262 D CB 0.579 41.552 40.800 0.289 0.000 1.419 262 D HN 0.352 nan 8.370 nan 0.000 0.584 263 S N -1.022 114.725 115.700 0.078 0.000 2.474 263 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 263 S C 1.547 176.154 174.600 0.011 0.000 0.997 263 S CA 1.224 59.446 58.200 0.037 0.000 0.949 263 S CB -0.930 62.307 63.200 0.062 0.000 0.766 263 S HN 0.585 nan 8.310 nan 0.000 0.517 264 S N 0.249 115.948 115.700 -0.002 0.000 2.593 264 S HA 0.540 5.009 4.470 -0.000 0.000 0.217 264 S C 1.013 175.565 174.600 -0.080 0.000 0.966 264 S CA 0.083 58.261 58.200 -0.038 0.000 0.914 264 S CB -0.484 62.693 63.200 -0.039 0.000 0.776 264 S HN 1.457 nan 8.310 nan 0.000 0.523 265 G N 0.753 109.493 108.800 -0.099 0.000 2.355 265 G HA2 0.191 4.151 3.960 -0.000 0.000 0.619 265 G HA3 0.191 4.151 3.960 -0.000 0.000 0.619 265 G C -3.534 171.252 174.900 -0.189 0.000 1.337 265 G CA -1.039 43.991 45.100 -0.117 0.000 0.993 265 G HN 0.137 nan 8.290 nan 0.000 0.599 266 P HA 0.315 nan 4.420 nan 0.000 0.266 266 P C -0.410 176.736 177.300 -0.256 0.000 1.195 266 P CA 0.228 63.242 63.100 -0.144 0.000 0.768 266 P CB 0.132 31.758 31.700 -0.123 0.000 0.838 267 Y N 0.440 120.630 120.300 -0.184 0.000 2.300 267 Y HA 0.097 4.647 4.550 -0.000 0.000 0.328 267 Y C 1.704 177.482 175.900 -0.204 0.000 1.270 267 Y CA 0.049 57.915 58.100 -0.391 0.000 1.352 267 Y CB 0.241 38.496 38.460 -0.342 0.000 1.286 267 Y HN 0.412 nan 8.280 nan 0.000 0.536 268 H N 3.397 122.379 119.070 -0.146 0.000 3.216 268 H HA -0.168 4.387 4.556 -0.000 0.000 0.283 268 H C 0.596 176.027 175.328 0.173 0.000 0.921 268 H CA 0.855 56.966 56.048 0.104 0.000 1.419 268 H CB -0.056 29.812 29.762 0.176 0.000 1.460 268 H HN 0.961 nan 8.280 nan 0.000 0.553 269 Y N 4.556 124.702 120.300 -0.255 0.000 2.070 269 Y HA -0.325 4.224 4.550 -0.000 0.000 0.280 269 Y C 2.272 178.165 175.900 -0.013 0.000 1.148 269 Y CA 1.351 59.377 58.100 -0.123 0.000 1.125 269 Y CB -0.009 38.355 38.460 -0.159 0.000 0.975 269 Y HN 0.765 nan 8.280 nan 0.000 0.492 270 A N 0.072 122.882 122.820 -0.017 0.000 1.908 270 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 270 A C 2.035 179.740 177.584 0.203 0.000 1.181 270 A CA 1.782 53.837 52.037 0.030 0.000 0.627 270 A CB -1.115 17.972 19.000 0.146 0.000 0.818 270 A HN 0.574 nan 8.150 nan 0.000 0.445 271 L N -0.009 121.500 121.223 0.477 0.000 2.141 271 L HA -0.059 4.280 4.340 -0.000 0.000 0.209 271 L C 2.364 179.344 176.870 0.184 0.000 1.094 271 L CA 2.248 57.253 54.840 0.274 0.000 0.763 271 L CB -0.610 41.554 42.059 0.175 0.000 0.908 271 L HN 0.503 nan 8.230 nan 0.000 0.437 272 R N -0.189 120.407 120.500 0.160 0.000 2.066 272 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 272 R C 2.205 178.522 176.300 0.029 0.000 1.131 272 R CA 1.445 57.586 56.100 0.068 0.000 0.955 272 R CB -0.247 30.116 30.300 0.104 0.000 0.851 272 R HN 0.343 nan 8.270 nan 0.000 0.432 273 K N -0.264 120.147 120.400 0.019 0.000 2.113 273 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 273 K C 2.154 178.759 176.600 0.010 0.000 1.047 273 K CA 1.779 58.038 56.287 -0.046 0.000 0.928 273 K CB -0.453 31.941 32.500 -0.176 0.000 0.716 273 K HN 0.481 nan 8.250 nan 0.000 0.446 274 H N 0.732 119.778 119.070 -0.040 0.000 2.353 274 H HA -0.102 4.454 4.556 -0.000 0.000 0.300 274 H C 2.084 177.394 175.328 -0.031 0.000 1.090 274 H CA 1.338 57.377 56.048 -0.015 0.000 1.327 274 H CB 0.109 29.896 29.762 0.040 0.000 1.383 274 H HN 0.104 nan 8.280 nan 0.000 0.508 275 L N 0.119 121.255 121.223 -0.144 0.000 2.093 275 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 275 L C 2.826 179.516 176.870 -0.300 0.000 1.085 275 L CA 0.548 55.237 54.840 -0.251 0.000 0.755 275 L CB -0.197 41.738 42.059 -0.207 0.000 0.904 275 L HN 0.124 nan 8.230 nan 0.000 0.435 276 V N -0.429 119.310 119.914 -0.293 0.000 2.332 276 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 276 V C 2.551 178.410 176.094 -0.393 0.000 1.055 276 V CA 1.645 63.659 62.300 -0.477 0.000 1.038 276 V CB -0.481 31.151 31.823 -0.319 0.000 0.651 276 V HN 0.425 nan 8.190 nan 0.000 0.450 277 E N 0.001 120.066 120.200 -0.224 0.000 2.110 277 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 277 E C 2.209 178.708 176.600 -0.168 0.000 0.988 277 E CA 1.024 57.335 56.400 -0.149 0.000 0.804 277 E CB -0.368 29.301 29.700 -0.051 0.000 0.745 277 E HN 0.528 nan 8.360 nan 0.000 0.458 278 L N 0.366 121.451 121.223 -0.230 0.000 2.046 278 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 278 L C 2.475 179.268 176.870 -0.129 0.000 1.077 278 L CA 1.217 55.951 54.840 -0.176 0.000 0.747 278 L CB -0.478 41.457 42.059 -0.208 0.000 0.896 278 L HN 0.071 nan 8.230 nan 0.000 0.432 279 A N 0.097 122.793 122.820 -0.207 0.000 1.877 279 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 279 A C 2.317 179.845 177.584 -0.094 0.000 1.186 279 A CA 1.655 53.597 52.037 -0.158 0.000 0.620 279 A CB -0.313 18.471 19.000 -0.360 0.000 0.822 279 A HN 0.319 nan 8.150 nan 0.000 0.443 280 K N -0.998 119.313 120.400 -0.147 0.000 2.057 280 K HA -0.080 4.239 4.320 -0.000 0.000 0.206 280 K C 2.127 178.593 176.600 -0.223 0.000 1.050 280 K CA 1.647 57.869 56.287 -0.109 0.000 0.935 280 K CB -0.463 31.994 32.500 -0.072 0.000 0.715 280 K HN 0.421 nan 8.250 nan 0.000 0.439 281 T N 1.635 116.097 114.554 -0.153 0.000 2.720 281 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 281 T C 1.364 175.990 174.700 -0.123 0.000 1.037 281 T CA 1.247 63.270 62.100 -0.127 0.000 1.144 281 T CB -0.154 68.688 68.868 -0.043 0.000 0.864 281 T HN 0.258 nan 8.240 nan 0.000 0.444 282 N N 0.343 119.023 118.700 -0.033 0.000 2.322 282 N HA -0.012 4.728 4.740 -0.000 0.000 0.194 282 N C -0.644 175.012 175.510 0.243 0.000 1.126 282 N CA 0.129 53.256 53.050 0.129 0.000 0.845 282 N CB 0.101 38.666 38.487 0.129 0.000 0.976 282 N HN 0.556 nan 8.380 nan 0.000 0.475 283 H N -0.176 118.943 119.070 0.082 0.000 2.756 283 H HA -0.135 4.421 4.556 -0.000 0.000 0.315 283 H C -0.220 175.180 175.328 0.120 0.000 1.210 283 H CA 0.510 56.614 56.048 0.094 0.000 1.150 283 H CB -1.945 27.867 29.762 0.084 0.000 1.463 283 H HN 0.309 nan 8.280 nan 0.000 0.427 284 I N 1.854 122.532 120.570 0.180 0.000 2.336 284 I HA 0.074 4.244 4.170 -0.000 0.000 0.292 284 I C 0.824 176.942 176.117 0.002 0.000 0.991 284 I CA -0.468 60.932 61.300 0.168 0.000 1.227 284 I CB 1.316 39.433 38.000 0.194 0.000 1.366 284 I HN 0.011 nan 8.210 nan 0.000 0.466 285 E N 6.786 126.691 120.200 -0.492 0.000 2.366 285 E HA 0.097 4.447 4.350 -0.000 0.000 0.266 285 E C -1.016 175.482 176.600 -0.171 0.000 1.015 285 E CA 0.312 56.473 56.400 -0.399 0.000 0.906 285 E CB 0.591 29.945 29.700 -0.577 0.000 0.979 285 E HN 0.441 nan 8.360 nan 0.000 0.443 286 Y N -0.032 120.190 120.300 -0.130 0.000 2.669 286 Y HA 0.766 5.316 4.550 -0.000 0.000 0.335 286 Y C -0.794 175.094 175.900 -0.021 0.000 1.116 286 Y CA -1.594 56.473 58.100 -0.056 0.000 1.081 286 Y CB 1.403 39.839 38.460 -0.040 0.000 1.297 286 Y HN 0.169 nan 8.280 nan 0.000 0.484 287 K N 0.563 121.013 120.400 0.082 0.000 2.501 287 K HA 0.665 4.985 4.320 -0.000 0.000 0.252 287 K C -2.123 174.577 176.600 0.166 0.000 0.934 287 K CA -0.674 55.621 56.287 0.013 0.000 0.797 287 K CB 2.517 35.029 32.500 0.019 0.000 1.270 287 K HN 0.670 nan 8.250 nan 0.000 0.431 288 V N 4.316 124.315 119.914 0.142 0.000 2.364 288 V HA 0.377 4.497 4.120 -0.000 0.000 0.272 288 V C -0.844 175.275 176.094 0.042 0.000 1.036 288 V CA -0.389 61.976 62.300 0.108 0.000 0.880 288 V CB 0.869 32.770 31.823 0.130 0.000 0.991 288 V HN 0.916 nan 8.190 nan 0.000 0.460 289 D N 4.116 124.512 120.400 -0.008 0.000 2.559 289 D HA 0.616 5.256 4.640 -0.000 0.000 0.250 289 D C -0.981 175.247 176.300 -0.119 0.000 1.135 289 D CA -0.828 53.165 54.000 -0.012 0.000 0.955 289 D CB 1.606 42.456 40.800 0.083 0.000 1.442 289 D HN 0.188 nan 8.370 nan 0.000 0.471 290 I N 0.806 121.354 120.570 -0.036 0.000 2.331 290 I HA 0.209 4.379 4.170 -0.000 0.000 0.292 290 I C -0.880 175.307 176.117 0.117 0.000 0.998 290 I CA -0.629 60.648 61.300 -0.039 0.000 1.267 290 I CB 0.560 38.551 38.000 -0.015 0.000 1.386 290 I HN 0.238 nan 8.210 nan 0.000 0.476 291 Y N 7.935 128.248 120.300 0.022 0.000 2.595 291 Y HA 0.357 4.907 4.550 -0.000 0.000 0.336 291 Y C -1.606 174.272 175.900 -0.037 0.000 0.996 291 Y CA -3.250 54.858 58.100 0.014 0.000 1.260 291 Y CB 0.056 38.559 38.460 0.073 0.000 1.108 291 Y HN 0.507 nan 8.280 nan 0.000 0.509 292 P HA -0.085 nan 4.420 nan 0.000 0.226 292 P C -0.083 177.080 177.300 -0.229 0.000 1.153 292 P CA 1.311 64.267 63.100 -0.239 0.000 0.777 292 P CB 0.137 31.528 31.700 -0.515 0.000 0.794 293 Y N -1.927 118.450 120.300 0.128 0.000 2.801 293 Y HA 0.402 4.951 4.550 -0.000 0.000 0.318 293 Y C 1.247 177.231 175.900 0.140 0.000 1.073 293 Y CA -1.080 57.088 58.100 0.113 0.000 1.360 293 Y CB -1.088 37.436 38.460 0.106 0.000 1.220 293 Y HN -0.082 nan 8.280 nan 0.000 0.536 304 A N -0.461 122.283 122.820 -0.125 0.000 1.507 304 A HA 0.447 4.767 4.320 -0.000 0.000 0.191 304 A C 1.374 178.859 177.584 -0.165 0.000 1.258 304 A CA 2.234 54.170 52.037 -0.169 0.000 0.630 304 A CB -1.681 17.211 19.000 -0.180 0.000 1.129 304 A HN 2.897 nan 8.150 nan 0.000 0.175 305 G N 0.978 109.654 108.800 -0.207 0.000 3.514 305 G HA2 0.184 4.144 3.960 -0.000 0.000 0.197 305 G HA3 0.184 4.144 3.960 -0.000 0.000 0.197 305 G C -0.000 174.601 174.900 -0.499 0.000 1.098 305 G CA 0.061 44.935 45.100 -0.378 0.000 0.884 305 G HN 1.449 nan 8.290 nan 0.000 0.433 306 F N 2.327 122.238 119.950 -0.064 0.000 2.408 306 F HA 0.572 5.099 4.527 -0.000 0.000 0.344 306 F C 0.122 175.893 175.800 -0.048 0.000 1.112 306 F CA -0.846 57.132 58.000 -0.037 0.000 1.096 306 F CB 1.581 40.581 39.000 -0.001 0.000 1.129 306 F HN 0.004 nan 8.300 nan 0.000 0.486 307 D N 3.402 123.877 120.400 0.126 0.000 2.398 307 D HA 0.353 4.992 4.640 -0.000 0.000 0.250 307 D C -1.018 175.331 176.300 0.082 0.000 1.287 307 D CA 0.565 54.605 54.000 0.067 0.000 0.992 307 D CB 0.197 41.022 40.800 0.042 0.000 1.071 307 D HN 0.268 nan 8.370 nan 0.000 0.514 308 V N 4.002 123.957 119.914 0.069 0.000 2.950 308 V HA 0.173 4.293 4.120 -0.000 0.000 0.295 308 V C -0.671 175.463 176.094 0.066 0.000 1.297 308 V CA -1.071 61.280 62.300 0.085 0.000 0.962 308 V CB 2.388 34.303 31.823 0.155 0.000 1.081 308 V HN 0.351 nan 8.190 nan 0.000 0.432 309 K N 4.850 125.278 120.400 0.048 0.000 2.297 309 K HA 0.491 4.810 4.320 -0.000 0.000 0.286 309 K C -0.664 176.072 176.600 0.227 0.000 1.053 309 K CA -0.605 55.707 56.287 0.041 0.000 0.940 309 K CB 0.558 32.867 32.500 -0.318 0.000 1.019 309 K HN 0.829 nan 8.250 nan 0.000 0.475 310 H N 0.356 119.500 119.070 0.122 0.000 2.457 310 H HA 0.738 5.294 4.556 -0.000 0.000 0.335 310 H C -1.090 174.418 175.328 0.301 0.000 1.115 310 H CA -1.327 54.843 56.048 0.203 0.000 1.219 310 H CB 1.531 31.373 29.762 0.134 0.000 1.471 310 H HN 0.637 nan 8.280 nan 0.000 0.491 311 A N 3.501 126.422 122.820 0.167 0.000 2.566 311 A HA 0.673 4.993 4.320 -0.000 0.000 0.292 311 A C -1.569 175.835 177.584 -0.300 0.000 1.112 311 A CA -0.963 50.996 52.037 -0.131 0.000 0.707 311 A CB 2.001 20.909 19.000 -0.154 0.000 1.302 311 A HN 0.738 nan 8.150 nan 0.000 0.409 312 L N 1.832 122.703 121.223 -0.586 0.000 2.505 312 L HA 0.747 5.087 4.340 -0.000 0.000 0.266 312 L C -1.385 175.310 176.870 -0.292 0.000 0.954 312 L CA -0.671 53.906 54.840 -0.438 0.000 0.852 312 L CB 1.524 43.170 42.059 -0.688 0.000 1.282 312 L HN 0.923 nan 8.230 nan 0.000 0.403 313 I N 1.044 121.543 120.570 -0.117 0.000 3.174 313 I HA 1.045 5.215 4.170 -0.000 0.000 0.313 313 I C -0.517 175.638 176.117 0.063 0.000 1.155 313 I CA -0.589 60.691 61.300 -0.034 0.000 0.977 313 I CB 2.568 40.534 38.000 -0.057 0.000 1.248 313 I HN 0.590 nan 8.210 nan 0.000 0.453 314 G N 0.937 109.797 108.800 0.099 0.000 2.356 314 G HA2 0.616 4.576 3.960 -0.000 0.000 0.294 314 G HA3 0.616 4.576 3.960 -0.000 0.000 0.294 314 G C -1.534 173.424 174.900 0.096 0.000 1.423 314 G CA -0.368 44.791 45.100 0.097 0.000 0.806 314 G HN 1.060 nan 8.290 nan 0.000 0.527 315 A N -0.815 122.047 122.820 0.069 0.000 2.406 315 A HA 0.675 4.995 4.320 -0.000 0.000 0.243 315 A C 1.053 178.664 177.584 0.045 0.000 1.082 315 A CA 0.570 52.643 52.037 0.060 0.000 0.786 315 A CB 0.198 19.220 19.000 0.038 0.000 1.029 315 A HN 2.060 nan 8.150 nan 0.000 0.495 316 G N 0.902 109.724 108.800 0.037 0.000 2.360 316 G HA2 0.461 4.421 3.960 -0.000 0.000 0.279 316 G HA3 0.461 4.421 3.960 -0.000 0.000 0.279 316 G C 0.229 175.111 174.900 -0.030 0.000 1.189 316 G CA -0.121 44.983 45.100 0.007 0.000 0.941 316 G HN 0.879 nan 8.290 nan 0.000 0.445 317 I N -0.118 120.422 120.570 -0.050 0.000 3.210 317 I HA 0.845 5.015 4.170 -0.000 0.000 0.316 317 I C -0.816 175.267 176.117 -0.058 0.000 1.067 317 I CA -2.267 59.001 61.300 -0.055 0.000 1.047 317 I CB 1.827 39.787 38.000 -0.066 0.000 1.352 317 I HN 0.355 nan 8.210 nan 0.000 0.565 318 D N 0.117 120.488 120.400 -0.048 0.000 2.732 318 D HA 0.374 5.013 4.640 -0.000 0.000 0.229 318 D C -0.325 175.955 176.300 -0.034 0.000 1.152 318 D CA -0.038 53.942 54.000 -0.034 0.000 0.854 318 D CB 1.809 42.596 40.800 -0.022 0.000 1.590 318 D HN 0.793 nan 8.370 nan 0.000 0.468 319 S N 1.051 116.736 115.700 -0.025 0.000 3.491 319 S HA -0.182 4.288 4.470 -0.000 0.000 0.371 319 S C 0.045 174.592 174.600 -0.088 0.000 0.980 319 S CA 0.780 58.968 58.200 -0.021 0.000 1.204 319 S CB -1.725 61.507 63.200 0.055 0.000 0.915 319 S HN 0.756 nan 8.310 nan 0.000 0.482 320 S N 0.963 116.572 115.700 -0.152 0.000 2.560 320 S HA 0.199 4.669 4.470 -0.000 0.000 0.276 320 S C 0.367 174.787 174.600 -0.299 0.000 1.350 320 S CA 0.761 58.798 58.200 -0.271 0.000 1.024 320 S CB -0.160 62.788 63.200 -0.421 0.000 0.864 320 S HN 0.843 nan 8.310 nan 0.000 0.536 321 H N -0.189 118.827 119.070 -0.091 0.000 2.655 321 H HA -0.126 4.429 4.556 -0.000 0.000 0.313 321 H C 0.513 175.696 175.328 -0.242 0.000 1.141 321 H CA 0.416 56.397 56.048 -0.112 0.000 1.138 321 H CB -2.123 27.609 29.762 -0.051 0.000 1.446 321 H HN 0.985 nan 8.280 nan 0.000 0.415 322 A N -0.323 122.320 122.820 -0.295 0.000 1.936 322 A HA 0.564 4.884 4.320 -0.000 0.000 0.162 322 A C -1.234 175.825 177.584 -0.876 0.000 1.462 322 A CA -0.442 51.133 52.037 -0.770 0.000 2.725 322 A CB 0.414 18.950 19.000 -0.774 0.000 3.017 322 A HN 0.097 nan 8.150 nan 0.000 1.262 323 F N 1.882 121.781 119.950 -0.085 0.000 2.361 323 F HA 0.677 5.204 4.527 -0.000 0.000 0.364 323 F C 0.177 175.930 175.800 -0.077 0.000 1.120 323 F CA -0.146 57.799 58.000 -0.092 0.000 1.102 323 F CB 1.223 40.170 39.000 -0.090 0.000 1.183 323 F HN 0.328 nan 8.300 nan 0.000 0.476 324 E N 2.830 123.060 120.200 0.049 0.000 2.227 324 E HA 0.721 5.071 4.350 -0.000 0.000 0.268 324 E C -0.783 175.824 176.600 0.013 0.000 0.907 324 E CA -1.229 55.171 56.400 -0.000 0.000 0.786 324 E CB 2.808 32.489 29.700 -0.032 0.000 1.191 324 E HN 0.570 nan 8.360 nan 0.000 0.411 325 R N 1.078 121.581 120.500 0.005 0.000 2.629 325 R HA 0.485 4.825 4.340 -0.000 0.000 0.266 325 R C -1.716 174.606 176.300 0.036 0.000 1.051 325 R CA -0.315 55.801 56.100 0.027 0.000 0.895 325 R CB 2.266 32.567 30.300 0.002 0.000 1.246 325 R HN 0.583 nan 8.270 nan 0.000 0.459 326 T N 0.594 115.202 114.554 0.091 0.000 2.792 326 T HA 0.339 4.689 4.350 -0.000 0.000 0.303 326 T C -1.953 172.841 174.700 0.156 0.000 1.310 326 T CA -0.532 61.607 62.100 0.066 0.000 1.007 326 T CB 1.175 70.049 68.868 0.009 0.000 1.335 326 T HN 0.603 nan 8.240 nan 0.000 0.504 327 H N 1.277 120.299 119.070 -0.079 0.000 2.621 327 H HA 0.365 4.921 4.556 -0.000 0.000 0.360 327 H C 1.228 176.481 175.328 -0.126 0.000 1.163 327 H CA -0.120 55.819 56.048 -0.181 0.000 1.194 327 H CB 2.203 31.756 29.762 -0.350 0.000 1.649 327 H HN 0.953 nan 8.280 nan 0.000 0.532 328 E N 1.462 121.188 120.200 -0.789 0.000 2.130 328 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 328 E C 1.409 177.879 176.600 -0.218 0.000 0.998 328 E CA 1.924 58.062 56.400 -0.437 0.000 0.806 328 E CB -0.019 29.414 29.700 -0.445 0.000 0.738 328 E HN 0.567 nan 8.360 nan 0.000 0.459 329 S N 0.952 116.626 115.700 -0.044 0.000 2.359 329 S HA -0.232 4.238 4.470 -0.000 0.000 0.224 329 S C 2.265 176.929 174.600 0.108 0.000 1.035 329 S CA 1.322 59.579 58.200 0.094 0.000 1.018 329 S CB -0.610 62.796 63.200 0.343 0.000 0.876 329 S HN 0.321 nan 8.310 nan 0.000 0.448 330 S N 1.619 117.420 115.700 0.167 0.000 2.370 330 S HA -0.042 4.428 4.470 -0.000 0.000 0.226 330 S C 1.788 176.442 174.600 0.091 0.000 1.033 330 S CA 1.425 59.718 58.200 0.154 0.000 1.011 330 S CB -0.698 62.543 63.200 0.068 0.000 0.852 330 S HN 0.585 nan 8.310 nan 0.000 0.457 331 I N 1.340 121.919 120.570 0.014 0.000 2.226 331 I HA -0.155 4.014 4.170 -0.000 0.000 0.245 331 I C 2.727 178.838 176.117 -0.011 0.000 1.100 331 I CA 1.056 62.356 61.300 -0.001 0.000 1.374 331 I CB -0.515 37.462 38.000 -0.037 0.000 1.057 331 I HN 0.353 nan 8.210 nan 0.000 0.413 332 A N 0.350 123.121 122.820 -0.081 0.000 1.858 332 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 332 A C 2.231 179.770 177.584 -0.074 0.000 1.190 332 A CA 1.586 53.547 52.037 -0.127 0.000 0.617 332 A CB -0.941 17.910 19.000 -0.248 0.000 0.827 332 A HN 0.396 nan 8.150 nan 0.000 0.443 333 H N -0.053 119.059 119.070 0.069 0.000 2.352 333 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 333 H C 2.351 177.734 175.328 0.092 0.000 1.097 333 H CA 1.977 58.080 56.048 0.092 0.000 1.311 333 H CB -0.850 28.977 29.762 0.108 0.000 1.377 333 H HN 0.483 nan 8.280 nan 0.000 0.504 334 T N 0.897 115.564 114.554 0.189 0.000 2.708 334 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 334 T C 1.905 176.685 174.700 0.133 0.000 1.037 334 T CA 1.264 63.449 62.100 0.143 0.000 1.146 334 T CB -0.112 68.822 68.868 0.109 0.000 0.865 334 T HN 0.472 nan 8.240 nan 0.000 0.435 335 E N 1.131 121.396 120.200 0.108 0.000 2.070 335 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 335 E C 2.542 179.232 176.600 0.150 0.000 1.004 335 E CA 1.183 57.651 56.400 0.114 0.000 0.805 335 E CB -0.257 29.487 29.700 0.072 0.000 0.744 335 E HN 0.501 nan 8.360 nan 0.000 0.451 336 A N 1.163 124.066 122.820 0.138 0.000 1.930 336 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 336 A C 2.165 179.874 177.584 0.210 0.000 1.175 336 A CA 0.819 52.953 52.037 0.162 0.000 0.627 336 A CB -0.525 18.568 19.000 0.155 0.000 0.815 336 A HN 0.202 nan 8.150 nan 0.000 0.443 337 L N -0.435 120.898 121.223 0.183 0.000 2.017 337 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 337 L C 2.534 179.521 176.870 0.196 0.000 1.073 337 L CA 1.415 56.346 54.840 0.153 0.000 0.745 337 L CB -0.321 41.796 42.059 0.097 0.000 0.894 337 L HN 0.273 nan 8.230 nan 0.000 0.432 338 V N -0.860 119.181 119.914 0.211 0.000 2.392 338 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 338 V C 2.119 178.391 176.094 0.297 0.000 1.059 338 V CA 1.994 64.450 62.300 0.259 0.000 1.051 338 V CB -0.590 31.372 31.823 0.232 0.000 0.658 338 V HN 0.494 nan 8.190 nan 0.000 0.455 339 Y N 1.054 121.445 120.300 0.151 0.000 2.109 339 Y HA -0.166 4.384 4.550 -0.000 0.000 0.285 339 Y C 2.406 178.367 175.900 0.101 0.000 1.131 339 Y CA 1.712 59.883 58.100 0.118 0.000 1.121 339 Y CB -0.659 37.852 38.460 0.084 0.000 0.987 339 Y HN 0.157 nan 8.280 nan 0.000 0.495 340 A N -0.136 122.847 122.820 0.272 0.000 1.903 340 A HA -0.342 3.978 4.320 -0.000 0.000 0.219 340 A C 2.219 179.839 177.584 0.061 0.000 1.191 340 A CA 2.185 54.306 52.037 0.140 0.000 0.638 340 A CB -1.804 17.285 19.000 0.149 0.000 0.823 340 A HN 0.801 nan 8.150 nan 0.000 0.451 341 Y N -0.259 120.035 120.300 -0.009 0.000 2.114 341 Y HA 0.015 4.565 4.550 -0.000 0.000 0.284 341 Y C 1.483 177.382 175.900 -0.003 0.000 1.143 341 Y CA 1.402 59.492 58.100 -0.017 0.000 1.135 341 Y CB -0.355 38.101 38.460 -0.006 0.000 0.980 341 Y HN 0.152 nan 8.280 nan 0.000 0.499 345 N N 0.712 119.481 118.700 0.115 0.000 2.503 345 N HA 0.391 5.131 4.740 -0.000 0.000 0.267 345 N C -0.066 175.442 175.510 -0.003 0.000 1.214 345 N CA -0.384 52.753 53.050 0.147 0.000 0.959 345 N CB 0.024 38.556 38.487 0.075 0.000 1.142 345 N HN 0.632 nan 8.380 nan 0.000 0.455 346 L N 1.412 122.584 121.223 -0.085 0.000 2.529 346 L HA -0.002 4.337 4.340 -0.000 0.000 0.287 346 L C 1.278 178.035 176.870 -0.188 0.000 1.241 346 L CA -0.008 54.690 54.840 -0.237 0.000 0.857 346 L CB 0.188 42.045 42.059 -0.336 0.000 1.113 346 L HN 0.410 nan 8.230 nan 0.000 0.504 347 I N 2.585 123.030 120.570 -0.209 0.000 2.752 347 I HA 0.023 4.192 4.170 -0.000 0.000 0.287 347 I C 0.829 176.885 176.117 -0.103 0.000 1.188 347 I CA 0.185 61.368 61.300 -0.195 0.000 1.427 347 I CB 0.806 38.719 38.000 -0.145 0.000 1.365 347 I HN 0.842 nan 8.210 nan 0.000 0.585 348 E N 0.000 120.153 120.200 -0.079 0.000 2.725 348 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 348 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 348 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 348 E HN 0.000 nan 8.360 nan 0.000 0.440