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 2cmj_1_A DATA FIRST_RESID 4 DATA SEQUENCE KIQGGSVVEM QGDEMTRIIW ELIKEKLILP YVELDLHSYD LGIENRDATN DATA SEQUENCE DQVTKDAAEA IKKYNVGVKC ATITPDEKRV EEFKLKQMWK SPNGTIRNIL DATA SEQUENCE GGTVFREAII CKNIPRLVTG WVKPIIIGRH AYGDQYRATD FVVPGPGKVE DATA SEQUENCE ITYTPKDGTQ KVTYMVHDFE EGGGVAMGMY NQDKSIEDFA HSSFQMALSK DATA SEQUENCE GWPLYLSTKN TILKKYDGRF KDIFQEIYDK KYKSQFEAQN ICYEHRLIDD DATA SEQUENCE MVAQAMKSEG GFIWACKNYD GDVQSDSVAQ GYGSLGMMTS VLICPDGKTV DATA SEQUENCE EAEAAHGTVT RHYRMYQKGQ ETSTNPIASI FAWSRGLAHR AKLDNNTELS DATA SEQUENCE FFAKALEDVC IETIEAGFMT KDLAACIKGL PNVQRSDYLN TFEFMDKLGE DATA SEQUENCE NLKAKLAQAK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.566 176.600 -0.057 0.000 0.988 4 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 4 K CB 0.000 32.451 32.500 -0.082 0.000 1.064 5 I N 2.989 123.513 120.570 -0.077 0.000 2.775 5 I HA -0.099 4.159 4.170 0.146 0.000 0.290 5 I C 0.448 176.519 176.117 -0.076 0.000 1.203 5 I CA 0.364 61.617 61.300 -0.077 0.000 1.433 5 I CB 0.334 38.267 38.000 -0.112 0.000 1.354 5 I HN 0.196 nan 8.210 nan 0.000 0.579 6 Q N 5.908 125.679 119.800 -0.047 0.000 2.389 6 Q HA 0.192 4.620 4.340 0.146 0.000 0.244 6 Q C 0.909 176.893 176.000 -0.027 0.000 1.056 6 Q CA -0.018 55.764 55.803 -0.036 0.000 0.908 6 Q CB 1.358 30.082 28.738 -0.024 0.000 1.273 6 Q HN 0.895 nan 8.270 nan 0.000 0.471 7 G N 1.241 110.023 108.800 -0.029 0.000 2.662 7 G HA2 0.326 4.374 3.960 0.146 0.000 0.212 7 G HA3 0.326 4.374 3.960 0.146 0.000 0.212 7 G C 0.698 175.607 174.900 0.015 0.000 1.141 7 G CA 0.476 45.570 45.100 -0.009 0.000 0.797 7 G HN 0.881 nan 8.290 nan 0.000 0.531 8 G N -0.517 108.290 108.800 0.012 0.000 2.627 8 G HA2 -0.047 4.001 3.960 0.146 0.000 0.214 8 G HA3 -0.047 4.001 3.960 0.146 0.000 0.214 8 G C -0.259 174.660 174.900 0.032 0.000 1.331 8 G CA -0.204 44.910 45.100 0.024 0.000 0.891 8 G HN 0.768 nan 8.290 nan 0.000 0.539 9 S N -0.670 115.051 115.700 0.035 0.000 2.475 9 S HA 0.630 5.188 4.470 0.146 0.000 0.281 9 S C 0.061 174.689 174.600 0.046 0.000 1.198 9 S CA -0.343 57.861 58.200 0.007 0.000 1.063 9 S CB 1.563 64.684 63.200 -0.133 0.000 0.972 9 S HN 1.173 nan 8.310 nan 0.000 0.486 10 V N 3.856 123.816 119.914 0.076 0.000 2.686 10 V HA 0.355 4.563 4.120 0.146 0.000 0.306 10 V C -0.431 175.742 176.094 0.131 0.000 1.065 10 V CA -0.809 61.550 62.300 0.099 0.000 0.894 10 V CB 2.193 34.078 31.823 0.103 0.000 1.004 10 V HN 0.656 nan 8.190 nan 0.000 0.424 11 V N 3.936 123.930 119.914 0.133 0.000 2.432 11 V HA 0.340 4.548 4.120 0.146 0.000 0.271 11 V C 0.256 176.431 176.094 0.135 0.000 1.046 11 V CA -0.209 62.207 62.300 0.194 0.000 0.945 11 V CB 1.255 33.186 31.823 0.180 0.000 0.992 11 V HN 0.896 nan 8.190 nan 0.000 0.471 12 E N 5.254 125.580 120.200 0.210 0.000 2.166 12 E HA 0.566 5.003 4.350 0.146 0.000 0.275 12 E C -1.249 175.492 176.600 0.235 0.000 0.941 12 E CA -0.753 55.771 56.400 0.208 0.000 0.784 12 E CB 1.470 31.361 29.700 0.318 0.000 1.115 12 E HN 0.635 nan 8.360 nan 0.000 0.399 13 M N 3.545 123.218 119.600 0.121 0.000 2.085 13 M HA 0.244 4.812 4.480 0.146 0.000 0.309 13 M C -0.651 175.512 176.300 -0.227 0.000 0.947 13 M CA -0.474 54.823 55.300 -0.004 0.000 0.918 13 M CB 2.005 34.554 32.600 -0.086 0.000 1.504 13 M HN 0.315 nan 8.290 nan 0.000 0.420 14 Q N 1.009 120.722 119.800 -0.145 0.000 2.340 14 Q HA 0.599 5.027 4.340 0.146 0.000 0.249 14 Q C 0.494 176.302 176.000 -0.319 0.000 0.957 14 Q CA -0.033 55.599 55.803 -0.285 0.000 0.882 14 Q CB 1.477 30.195 28.738 -0.033 0.000 1.235 14 Q HN 0.887 nan 8.270 nan 0.000 0.439 15 G N 1.129 109.695 108.800 -0.389 0.000 3.286 15 G HA2 0.346 4.394 3.960 0.146 0.000 0.166 15 G HA3 0.346 4.394 3.960 0.146 0.000 0.166 15 G C -0.968 173.808 174.900 -0.206 0.000 1.155 15 G CA -0.355 44.567 45.100 -0.297 0.000 0.871 15 G HN 0.552 nan 8.290 nan 0.000 0.637 16 D N -0.422 119.861 120.400 -0.195 0.000 2.490 16 D HA 0.422 5.150 4.640 0.146 0.000 0.232 16 D C 0.018 176.175 176.300 -0.238 0.000 1.053 16 D CA -0.206 53.674 54.000 -0.199 0.000 0.914 16 D CB 2.655 43.336 40.800 -0.199 0.000 1.431 16 D HN 0.573 nan 8.370 nan 0.000 0.483 17 E N -0.469 119.480 120.200 -0.418 0.000 3.304 17 E HA -0.351 4.087 4.350 0.146 0.000 0.365 17 E C 1.008 177.357 176.600 -0.419 0.000 1.512 17 E CA 1.155 57.005 56.400 -0.916 0.000 1.642 17 E CB -0.722 28.496 29.700 -0.805 0.000 1.738 17 E HN 0.359 nan 8.360 nan 0.000 0.483 18 M N 0.946 120.455 119.600 -0.152 0.000 2.117 18 M HA -0.113 4.454 4.480 0.146 0.000 0.262 18 M C 2.413 178.748 176.300 0.059 0.000 1.065 18 M CA 2.869 58.211 55.300 0.071 0.000 1.114 18 M CB -0.498 32.184 32.600 0.136 0.000 1.361 18 M HN 0.615 nan 8.290 nan 0.000 0.408 19 T N -2.181 112.406 114.554 0.055 0.000 2.833 19 T HA -0.175 4.263 4.350 0.146 0.000 0.269 19 T C 2.008 176.799 174.700 0.151 0.000 1.054 19 T CA 1.444 63.625 62.100 0.134 0.000 1.135 19 T CB -0.600 68.339 68.868 0.118 0.000 0.869 19 T HN 0.489 nan 8.240 nan 0.000 0.466 20 R N 0.857 121.383 120.500 0.044 0.000 2.081 20 R HA 0.016 4.444 4.340 0.146 0.000 0.235 20 R C 2.415 178.820 176.300 0.176 0.000 1.131 20 R CA 1.409 57.553 56.100 0.074 0.000 0.960 20 R CB -0.464 29.826 30.300 -0.017 0.000 0.856 20 R HN 0.487 nan 8.270 nan 0.000 0.436 21 I N 0.524 121.167 120.570 0.122 0.000 2.142 21 I HA -0.298 3.960 4.170 0.146 0.000 0.240 21 I C 2.336 178.548 176.117 0.159 0.000 1.078 21 I CA 1.289 62.658 61.300 0.116 0.000 1.343 21 I CB -0.260 37.734 38.000 -0.009 0.000 1.046 21 I HN 0.197 nan 8.210 nan 0.000 0.405 22 I N -0.141 120.533 120.570 0.174 0.000 2.151 22 I HA -0.372 3.886 4.170 0.146 0.000 0.243 22 I C 2.521 178.788 176.117 0.250 0.000 1.080 22 I CA 1.704 63.125 61.300 0.201 0.000 1.339 22 I CB -0.474 37.664 38.000 0.229 0.000 1.039 22 I HN 0.509 nan 8.210 nan 0.000 0.409 23 W N 1.994 123.367 121.300 0.122 0.000 2.318 23 W HA -0.241 4.503 4.660 0.141 0.000 0.313 23 W C 2.423 179.003 176.519 0.100 0.000 1.221 23 W CA 1.620 59.070 57.345 0.175 0.000 1.266 23 W CB -0.074 29.506 29.460 0.201 0.000 1.150 23 W HN 0.194 nan 8.180 nan 0.000 0.496 24 E N 0.399 120.761 120.200 0.270 0.000 2.106 24 E HA -0.180 4.258 4.350 0.146 0.000 0.192 24 E C 2.246 178.852 176.600 0.010 0.000 0.984 24 E CA 1.184 57.658 56.400 0.123 0.000 0.806 24 E CB -0.857 28.938 29.700 0.157 0.000 0.750 24 E HN 0.426 nan 8.360 nan 0.000 0.458 25 L N 0.431 121.670 121.223 0.026 0.000 2.083 25 L HA -0.142 4.286 4.340 0.146 0.000 0.209 25 L C 2.522 179.307 176.870 -0.141 0.000 1.083 25 L CA 0.788 55.604 54.840 -0.040 0.000 0.752 25 L CB -0.366 41.683 42.059 -0.017 0.000 0.899 25 L HN 0.076 nan 8.230 nan 0.000 0.433 26 I N -0.309 120.150 120.570 -0.185 0.000 2.179 26 I HA -0.305 3.953 4.170 0.146 0.000 0.242 26 I C 2.572 178.382 176.117 -0.512 0.000 1.088 26 I CA 1.426 62.517 61.300 -0.348 0.000 1.357 26 I CB -0.271 37.460 38.000 -0.449 0.000 1.051 26 I HN 0.205 nan 8.210 nan 0.000 0.409 27 K N 0.427 120.484 120.400 -0.571 0.000 2.002 27 K HA -0.251 4.157 4.320 0.146 0.000 0.209 27 K C 2.101 178.507 176.600 -0.323 0.000 1.048 27 K CA 1.737 57.684 56.287 -0.568 0.000 0.930 27 K CB -0.311 31.934 32.500 -0.425 0.000 0.714 27 K HN 0.332 nan 8.250 nan 0.000 0.438 28 E N 1.351 121.425 120.200 -0.210 0.000 2.058 28 E HA -0.211 4.227 4.350 0.146 0.000 0.194 28 E C 1.592 178.099 176.600 -0.155 0.000 0.997 28 E CA 1.485 57.798 56.400 -0.145 0.000 0.801 28 E CB 0.218 29.872 29.700 -0.077 0.000 0.746 28 E HN 0.192 nan 8.360 nan 0.000 0.450 29 K N -0.745 119.559 120.400 -0.159 0.000 2.308 29 K HA 0.118 4.526 4.320 0.146 0.000 0.197 29 K C 1.802 178.363 176.600 -0.066 0.000 1.049 29 K CA 0.337 56.546 56.287 -0.130 0.000 0.991 29 K CB 0.547 32.951 32.500 -0.160 0.000 0.836 29 K HN 0.183 nan 8.250 nan 0.000 0.500 30 L N -0.244 120.927 121.223 -0.087 0.000 2.803 30 L HA 0.169 4.597 4.340 0.146 0.000 0.246 30 L C 1.436 178.414 176.870 0.181 0.000 1.100 30 L CA -0.094 54.775 54.840 0.049 0.000 0.919 30 L CB 0.265 42.274 42.059 -0.083 0.000 1.285 30 L HN 0.001 nan 8.230 nan 0.000 0.522 31 I N -0.227 120.298 120.570 -0.074 0.000 3.341 31 I HA 0.006 4.264 4.170 0.146 0.000 0.243 31 I C 2.281 178.302 176.117 -0.159 0.000 1.094 31 I CA 0.754 61.996 61.300 -0.096 0.000 1.507 31 I CB -0.864 36.868 38.000 -0.447 0.000 1.441 31 I HN 0.083 nan 8.210 nan 0.000 0.465 32 L N 1.374 122.457 121.223 -0.234 0.000 2.081 32 L HA -0.164 4.264 4.340 0.146 0.000 0.212 32 L C -0.379 176.325 176.870 -0.277 0.000 1.080 32 L CA 1.819 56.527 54.840 -0.221 0.000 0.754 32 L CB -2.029 39.915 42.059 -0.191 0.000 0.893 32 L HN 0.182 nan 8.230 nan 0.000 0.433 33 P HA -0.167 nan 4.420 nan 0.000 0.221 33 P C 0.644 177.493 177.300 -0.751 0.000 1.145 33 P CA 1.568 64.269 63.100 -0.664 0.000 0.795 33 P CB 0.004 31.089 31.700 -1.025 0.000 0.775 34 Y N -3.063 117.144 120.300 -0.156 0.000 2.467 34 Y HA 0.231 4.867 4.550 0.144 0.000 0.259 34 Y C 0.696 176.381 175.900 -0.359 0.000 1.084 34 Y CA -0.315 57.654 58.100 -0.219 0.000 1.275 34 Y CB 0.622 38.983 38.460 -0.165 0.000 1.208 34 Y HN -0.370 nan 8.280 nan 0.000 0.511 35 V N 0.833 120.584 119.914 -0.271 0.000 2.588 35 V HA 0.303 4.511 4.120 0.146 0.000 0.304 35 V C -0.858 175.135 176.094 -0.169 0.000 1.042 35 V CA -1.223 60.904 62.300 -0.288 0.000 0.877 35 V CB 2.170 33.740 31.823 -0.421 0.000 0.996 35 V HN 0.012 nan 8.190 nan 0.000 0.425 36 E N 3.678 123.805 120.200 -0.121 0.000 2.109 36 E HA 0.651 5.089 4.350 0.146 0.000 0.278 36 E C -1.324 175.244 176.600 -0.054 0.000 0.954 36 E CA -0.232 56.119 56.400 -0.082 0.000 0.779 36 E CB 1.060 30.719 29.700 -0.069 0.000 1.093 36 E HN 0.568 nan 8.360 nan 0.000 0.401 37 L N 3.039 124.242 121.223 -0.033 0.000 2.342 37 L HA 0.360 4.788 4.340 0.146 0.000 0.271 37 L C -0.389 176.475 176.870 -0.010 0.000 1.008 37 L CA -1.092 53.749 54.840 0.002 0.000 0.818 37 L CB 1.764 43.857 42.059 0.057 0.000 1.296 37 L HN 0.490 nan 8.230 nan 0.000 0.427 38 D N 2.839 123.233 120.400 -0.009 0.000 2.470 38 D HA 0.206 4.934 4.640 0.146 0.000 0.226 38 D C -0.774 175.512 176.300 -0.024 0.000 1.196 38 D CA -0.268 53.703 54.000 -0.047 0.000 0.979 38 D CB 0.393 41.170 40.800 -0.038 0.000 1.059 38 D HN 0.084 nan 8.370 nan 0.000 0.515 39 L N 4.525 125.723 121.223 -0.041 0.000 2.283 39 L HA 0.232 4.660 4.340 0.146 0.000 0.287 39 L C -0.463 176.362 176.870 -0.074 0.000 1.073 39 L CA -0.346 54.511 54.840 0.029 0.000 0.822 39 L CB 0.527 42.632 42.059 0.077 0.000 1.186 39 L HN 0.391 nan 8.230 nan 0.000 0.436 40 H N 2.013 121.069 119.070 -0.023 0.000 2.908 40 H HA 0.367 5.014 4.556 0.152 0.000 0.269 40 H C -0.113 175.250 175.328 0.059 0.000 1.303 40 H CA -0.032 56.009 56.048 -0.012 0.000 1.341 40 H CB 0.397 30.188 29.762 0.049 0.000 1.519 40 H HN 0.501 nan 8.280 nan 0.000 0.505 41 S N 3.060 118.742 115.700 -0.030 0.000 2.499 41 S HA 0.339 4.897 4.470 0.146 0.000 0.279 41 S C -0.779 173.689 174.600 -0.220 0.000 1.219 41 S CA -0.578 57.631 58.200 0.016 0.000 1.062 41 S CB 0.395 63.614 63.200 0.032 0.000 0.978 41 S HN 0.424 nan 8.310 nan 0.000 0.489 42 Y N 0.903 121.239 120.300 0.061 0.000 2.361 42 Y HA 0.296 4.928 4.550 0.137 0.000 0.337 42 Y C -0.102 175.791 175.900 -0.013 0.000 0.965 42 Y CA -1.185 56.926 58.100 0.019 0.000 1.091 42 Y CB 1.187 39.651 38.460 0.007 0.000 1.182 42 Y HN 0.485 nan 8.280 nan 0.000 0.450 43 D N 4.214 124.659 120.400 0.075 0.000 2.393 43 D HA 0.201 4.928 4.640 0.146 0.000 0.232 43 D C 0.045 176.333 176.300 -0.020 0.000 1.192 43 D CA 0.159 54.167 54.000 0.013 0.000 0.882 43 D CB 0.728 41.524 40.800 -0.006 0.000 1.038 43 D HN 0.643 nan 8.370 nan 0.000 0.499 44 L N 3.054 124.241 121.223 -0.061 0.000 2.728 44 L HA 0.307 4.735 4.340 0.146 0.000 0.235 44 L C 1.454 178.235 176.870 -0.148 0.000 1.197 44 L CA -0.587 54.187 54.840 -0.110 0.000 0.992 44 L CB -0.001 41.983 42.059 -0.125 0.000 1.263 44 L HN 0.328 nan 8.230 nan 0.000 0.484 45 G N 0.201 108.920 108.800 -0.136 0.000 2.484 45 G HA2 0.027 4.075 3.960 0.146 0.000 0.235 45 G HA3 0.027 4.075 3.960 0.146 0.000 0.235 45 G C 0.892 175.676 174.900 -0.194 0.000 1.282 45 G CA -0.287 44.718 45.100 -0.158 0.000 0.857 45 G HN 0.155 nan 8.290 nan 0.000 0.571 46 I N 0.645 121.049 120.570 -0.277 0.000 2.286 46 I HA -0.119 4.138 4.170 0.146 0.000 0.248 46 I C 2.387 178.347 176.117 -0.261 0.000 1.115 46 I CA 1.746 62.846 61.300 -0.333 0.000 1.392 46 I CB -0.096 37.532 38.000 -0.620 0.000 1.065 46 I HN 0.659 nan 8.210 nan 0.000 0.418 47 E N 0.151 120.215 120.200 -0.227 0.000 2.072 47 E HA -0.221 4.217 4.350 0.146 0.000 0.191 47 E C 2.021 178.577 176.600 -0.074 0.000 0.985 47 E CA 1.440 57.785 56.400 -0.093 0.000 0.801 47 E CB -0.481 29.206 29.700 -0.021 0.000 0.750 47 E HN 0.497 nan 8.360 nan 0.000 0.452 48 N N 0.485 119.128 118.700 -0.095 0.000 2.188 48 N HA -0.085 4.743 4.740 0.146 0.000 0.184 48 N C 1.524 176.942 175.510 -0.153 0.000 1.018 48 N CA 0.963 53.959 53.050 -0.091 0.000 0.858 48 N CB 0.134 38.580 38.487 -0.069 0.000 0.989 48 N HN 0.005 nan 8.380 nan 0.000 0.426 49 R N -0.142 120.225 120.500 -0.222 0.000 2.083 49 R HA -0.128 4.300 4.340 0.146 0.000 0.237 49 R C 1.565 177.523 176.300 -0.570 0.000 1.137 49 R CA 1.716 57.582 56.100 -0.390 0.000 0.951 49 R CB -0.438 29.618 30.300 -0.408 0.000 0.851 49 R HN 0.344 nan 8.270 nan 0.000 0.434 50 D N 0.123 120.317 120.400 -0.344 0.000 2.097 50 D HA -0.125 4.603 4.640 0.146 0.000 0.195 50 D C 1.801 178.093 176.300 -0.013 0.000 0.989 50 D CA 1.521 55.496 54.000 -0.042 0.000 0.827 50 D CB -0.025 40.930 40.800 0.259 0.000 0.966 50 D HN 0.245 nan 8.370 nan 0.000 0.456 51 A N -0.463 122.334 122.820 -0.038 0.000 1.917 51 A HA -0.179 4.228 4.320 0.146 0.000 0.219 51 A C 2.229 179.785 177.584 -0.046 0.000 1.182 51 A CA 2.580 54.608 52.037 -0.015 0.000 0.633 51 A CB -1.155 17.834 19.000 -0.017 0.000 0.819 51 A HN 0.454 nan 8.150 nan 0.000 0.448 52 T N -3.832 110.646 114.554 -0.126 0.000 3.163 52 T HA 0.153 4.591 4.350 0.146 0.000 0.252 52 T C 0.294 174.882 174.700 -0.187 0.000 1.056 52 T CA 0.234 62.260 62.100 -0.124 0.000 0.947 52 T CB -0.480 68.320 68.868 -0.114 0.000 1.016 52 T HN 0.435 nan 8.240 nan 0.000 0.554 53 N N 2.343 120.890 118.700 -0.256 0.000 2.714 53 N HA -0.205 4.623 4.740 0.146 0.000 0.252 53 N C 0.167 175.250 175.510 -0.712 0.000 1.014 53 N CA 1.335 54.149 53.050 -0.394 0.000 0.735 53 N CB -1.641 36.875 38.487 0.049 0.000 0.924 53 N HN 0.692 nan 8.380 nan 0.000 0.540 54 D N -1.675 118.157 120.400 -0.947 0.000 3.059 54 D HA -0.250 4.478 4.640 0.146 0.000 0.213 54 D C 1.138 177.264 176.300 -0.291 0.000 1.144 54 D CA 1.854 55.465 54.000 -0.649 0.000 0.975 54 D CB -0.624 39.806 40.800 -0.617 0.000 1.125 54 D HN 0.586 nan 8.370 nan 0.000 0.412 55 Q N 0.087 119.760 119.800 -0.212 0.000 2.170 55 Q HA -0.028 4.400 4.340 0.146 0.000 0.203 55 Q C 2.112 178.070 176.000 -0.070 0.000 0.976 55 Q CA 1.870 57.613 55.803 -0.100 0.000 0.858 55 Q CB -0.377 28.327 28.738 -0.056 0.000 0.907 55 Q HN 0.445 nan 8.270 nan 0.000 0.433 56 V N -0.197 119.673 119.914 -0.073 0.000 2.469 56 V HA -0.291 3.917 4.120 0.146 0.000 0.251 56 V C 1.668 177.733 176.094 -0.048 0.000 1.064 56 V CA 2.510 64.814 62.300 0.008 0.000 1.066 56 V CB -0.596 31.235 31.823 0.014 0.000 0.667 56 V HN 0.569 nan 8.190 nan 0.000 0.461 57 T N -0.157 114.330 114.554 -0.112 0.000 2.701 57 T HA -0.182 4.256 4.350 0.146 0.000 0.263 57 T C 1.853 176.471 174.700 -0.136 0.000 1.040 57 T CA 1.829 63.852 62.100 -0.129 0.000 1.147 57 T CB -0.238 68.554 68.868 -0.126 0.000 0.865 57 T HN 0.517 nan 8.240 nan 0.000 0.426 58 K N 0.932 121.269 120.400 -0.105 0.000 2.063 58 K HA -0.132 4.275 4.320 0.146 0.000 0.208 58 K C 2.112 178.640 176.600 -0.120 0.000 1.048 58 K CA 1.553 57.787 56.287 -0.089 0.000 0.928 58 K CB -0.205 32.264 32.500 -0.052 0.000 0.713 58 K HN 0.260 nan 8.250 nan 0.000 0.442 59 D N 0.710 121.041 120.400 -0.117 0.000 2.117 59 D HA -0.142 4.586 4.640 0.146 0.000 0.197 59 D C 1.851 177.860 176.300 -0.485 0.000 0.987 59 D CA 1.333 55.250 54.000 -0.138 0.000 0.829 59 D CB -0.254 40.592 40.800 0.076 0.000 0.961 59 D HN 0.220 nan 8.370 nan 0.000 0.460 60 A N 1.073 123.465 122.820 -0.712 0.000 1.902 60 A HA -0.061 4.347 4.320 0.146 0.000 0.217 60 A C 2.326 179.645 177.584 -0.442 0.000 1.181 60 A CA 2.272 53.747 52.037 -0.937 0.000 0.623 60 A CB -0.729 17.921 19.000 -0.583 0.000 0.818 60 A HN 0.243 nan 8.150 nan 0.000 0.443 61 A N -0.711 121.948 122.820 -0.269 0.000 1.933 61 A HA -0.116 4.292 4.320 0.146 0.000 0.218 61 A C 1.957 179.455 177.584 -0.144 0.000 1.175 61 A CA 2.034 53.973 52.037 -0.163 0.000 0.628 61 A CB -0.430 18.503 19.000 -0.112 0.000 0.814 61 A HN 0.444 nan 8.150 nan 0.000 0.444 62 E N 0.061 120.170 120.200 -0.152 0.000 2.110 62 E HA -0.033 4.405 4.350 0.146 0.000 0.193 62 E C 2.123 178.639 176.600 -0.140 0.000 0.988 62 E CA 1.298 57.626 56.400 -0.120 0.000 0.804 62 E CB -0.452 29.195 29.700 -0.088 0.000 0.745 62 E HN 0.509 nan 8.360 nan 0.000 0.458 63 A N 0.275 123.005 122.820 -0.151 0.000 1.930 63 A HA -0.128 4.280 4.320 0.146 0.000 0.217 63 A C 2.267 179.821 177.584 -0.051 0.000 1.175 63 A CA 1.242 53.245 52.037 -0.057 0.000 0.627 63 A CB -0.636 18.421 19.000 0.096 0.000 0.815 63 A HN 0.288 nan 8.150 nan 0.000 0.443 64 I N -0.355 120.177 120.570 -0.064 0.000 2.264 64 I HA -0.307 3.951 4.170 0.146 0.000 0.248 64 I C 2.429 178.505 176.117 -0.069 0.000 1.111 64 I CA 1.606 62.887 61.300 -0.032 0.000 1.382 64 I CB -0.294 37.677 38.000 -0.048 0.000 1.060 64 I HN 0.291 nan 8.210 nan 0.000 0.418 65 K N 0.884 121.218 120.400 -0.110 0.000 2.097 65 K HA -0.190 4.218 4.320 0.146 0.000 0.206 65 K C 2.133 178.620 176.600 -0.189 0.000 1.049 65 K CA 1.388 57.605 56.287 -0.117 0.000 0.933 65 K CB -0.093 32.341 32.500 -0.109 0.000 0.717 65 K HN 0.332 nan 8.250 nan 0.000 0.442 66 K N -0.316 119.874 120.400 -0.351 0.000 2.025 66 K HA -0.121 4.287 4.320 0.146 0.000 0.207 66 K C 1.554 177.777 176.600 -0.628 0.000 1.049 66 K CA 1.425 57.329 56.287 -0.637 0.000 0.933 66 K CB 0.004 31.807 32.500 -1.161 0.000 0.714 66 K HN 0.185 nan 8.250 nan 0.000 0.438 67 Y N -0.012 120.245 120.300 -0.072 0.000 2.444 67 Y HA 0.201 4.754 4.550 0.006 0.000 0.249 67 Y C 0.329 176.225 175.900 -0.007 0.000 1.134 67 Y CA -0.561 57.504 58.100 -0.058 0.000 1.261 67 Y CB 0.130 38.520 38.460 -0.116 0.000 1.143 67 Y HN 0.094 nan 8.280 nan 0.000 0.523 68 N N -0.724 118.025 118.700 0.081 0.000 2.936 68 N HA -0.155 4.673 4.740 0.146 0.000 0.236 68 N C -0.857 174.746 175.510 0.155 0.000 0.930 68 N CA 1.081 54.192 53.050 0.102 0.000 0.966 68 N CB -1.337 37.220 38.487 0.116 0.000 1.090 68 N HN 0.123 nan 8.380 nan 0.000 0.592 69 V N 0.151 120.152 119.914 0.144 0.000 2.524 69 V HA 0.741 4.949 4.120 0.146 0.000 0.297 69 V C 0.465 176.604 176.094 0.075 0.000 1.035 69 V CA -0.475 61.904 62.300 0.131 0.000 0.867 69 V CB 1.870 33.785 31.823 0.152 0.000 1.004 69 V HN 0.238 nan 8.190 nan 0.000 0.426 70 G N 2.850 111.665 108.800 0.025 0.000 2.461 70 G HA2 0.691 4.739 3.960 0.146 0.000 0.323 70 G HA3 0.691 4.739 3.960 0.146 0.000 0.323 70 G C -0.831 174.037 174.900 -0.053 0.000 1.229 70 G CA -0.673 44.421 45.100 -0.009 0.000 0.941 70 G HN 1.077 nan 8.290 nan 0.000 0.477 71 V N -0.326 119.531 119.914 -0.095 0.000 2.407 71 V HA 0.754 4.962 4.120 0.146 0.000 0.291 71 V C -0.492 175.593 176.094 -0.015 0.000 1.018 71 V CA -1.256 60.952 62.300 -0.153 0.000 0.842 71 V CB 1.307 32.792 31.823 -0.562 0.000 0.996 71 V HN 0.701 nan 8.190 nan 0.000 0.426 72 K N 4.370 124.750 120.400 -0.035 0.000 2.323 72 K HA 0.609 5.017 4.320 0.146 0.000 0.259 72 K C -0.650 175.650 176.600 -0.499 0.000 0.947 72 K CA -0.461 55.689 56.287 -0.228 0.000 0.819 72 K CB 1.728 34.119 32.500 -0.181 0.000 1.109 72 K HN 0.976 nan 8.250 nan 0.000 0.429 73 C N 3.684 122.325 119.300 -1.098 0.000 2.539 73 C HA 0.570 5.118 4.460 0.146 0.000 0.392 73 C C 0.690 175.384 174.990 -0.494 0.000 1.269 73 C CA -0.465 57.888 59.018 -1.108 0.000 2.250 73 C CB -0.349 26.441 27.740 -1.584 0.000 2.584 73 C HN 0.918 nan 8.230 nan 0.000 0.589 74 A N 4.431 127.069 122.820 -0.303 0.000 2.531 74 A HA 0.507 4.915 4.320 0.146 0.000 0.236 74 A C 0.528 178.002 177.584 -0.184 0.000 1.062 74 A CA 0.688 52.611 52.037 -0.190 0.000 0.760 74 A CB -0.033 18.913 19.000 -0.090 0.000 0.995 74 A HN 1.162 nan 8.150 nan 0.000 0.501 75 T N -0.040 114.426 114.554 -0.145 0.000 2.906 75 T HA 0.630 5.068 4.350 0.146 0.000 0.295 75 T C -0.249 174.396 174.700 -0.091 0.000 1.061 75 T CA -0.583 61.434 62.100 -0.138 0.000 1.000 75 T CB 0.891 69.674 68.868 -0.141 0.000 1.103 75 T HN 0.419 nan 8.240 nan 0.000 0.486 76 I N 2.391 122.904 120.570 -0.094 0.000 2.533 76 I HA 0.187 4.445 4.170 0.146 0.000 0.284 76 I C 0.450 176.555 176.117 -0.020 0.000 1.109 76 I CA -0.038 61.234 61.300 -0.046 0.000 1.412 76 I CB 0.710 38.673 38.000 -0.061 0.000 1.396 76 I HN 0.681 nan 8.210 nan 0.000 0.543 77 T N 8.136 122.699 114.554 0.014 0.000 2.733 77 T HA 0.313 4.751 4.350 0.146 0.000 0.294 77 T C -2.254 172.484 174.700 0.062 0.000 0.956 77 T CA -1.187 60.937 62.100 0.040 0.000 0.987 77 T CB 0.714 69.604 68.868 0.036 0.000 0.920 77 T HN 0.361 nan 8.240 nan 0.000 0.470 78 P HA 0.317 nan 4.420 nan 0.000 0.280 78 P C -0.676 176.659 177.300 0.059 0.000 1.244 78 P CA -0.476 62.682 63.100 0.097 0.000 0.784 78 P CB 0.878 32.656 31.700 0.129 0.000 0.913 79 D N 1.289 121.723 120.400 0.057 0.000 2.627 79 D HA 0.146 4.874 4.640 0.146 0.000 0.259 79 D C 0.886 177.203 176.300 0.028 0.000 1.164 79 D CA -0.488 53.529 54.000 0.029 0.000 1.087 79 D CB 0.112 40.927 40.800 0.024 0.000 1.217 79 D HN 0.086 nan 8.370 nan 0.000 0.630 80 E N -0.478 119.729 120.200 0.012 0.000 2.085 80 E HA -0.157 4.281 4.350 0.146 0.000 0.194 80 E C 1.718 178.330 176.600 0.021 0.000 0.994 80 E CA 1.564 57.968 56.400 0.007 0.000 0.801 80 E CB -0.106 29.593 29.700 -0.002 0.000 0.743 80 E HN 0.289 nan 8.360 nan 0.000 0.453 81 K N 0.066 120.482 120.400 0.027 0.000 2.097 81 K HA -0.031 4.377 4.320 0.146 0.000 0.206 81 K C 1.947 178.575 176.600 0.048 0.000 1.049 81 K CA 0.925 57.229 56.287 0.028 0.000 0.933 81 K CB 0.100 32.617 32.500 0.027 0.000 0.717 81 K HN -0.058 nan 8.250 nan 0.000 0.442 82 R N 0.100 120.661 120.500 0.102 0.000 2.092 82 R HA -0.013 4.415 4.340 0.146 0.000 0.231 82 R C 2.227 178.673 176.300 0.243 0.000 1.119 82 R CA 0.833 57.066 56.100 0.223 0.000 0.970 82 R CB -1.052 29.412 30.300 0.275 0.000 0.864 82 R HN 0.066 nan 8.270 nan 0.000 0.440 83 V N 1.544 121.540 119.914 0.136 0.000 2.282 83 V HA -0.273 3.935 4.120 0.146 0.000 0.249 83 V C 2.492 178.636 176.094 0.083 0.000 1.057 83 V CA 2.194 64.552 62.300 0.096 0.000 1.032 83 V CB -0.485 31.347 31.823 0.015 0.000 0.645 83 V HN 0.410 nan 8.190 nan 0.000 0.447 84 E N -0.184 120.040 120.200 0.041 0.000 2.077 84 E HA -0.284 4.154 4.350 0.146 0.000 0.193 84 E C 2.312 178.896 176.600 -0.026 0.000 0.989 84 E CA 1.564 57.969 56.400 0.009 0.000 0.800 84 E CB -0.142 29.556 29.700 -0.005 0.000 0.746 84 E HN 0.722 nan 8.360 nan 0.000 0.452 85 E N -0.813 119.337 120.200 -0.083 0.000 2.110 85 E HA -0.164 4.274 4.350 0.146 0.000 0.193 85 E C 1.071 177.430 176.600 -0.403 0.000 0.988 85 E CA 1.022 57.244 56.400 -0.297 0.000 0.804 85 E CB -0.003 29.413 29.700 -0.473 0.000 0.745 85 E HN 0.326 nan 8.360 nan 0.000 0.458 86 F N -0.071 119.914 119.950 0.059 0.000 2.678 86 F HA 0.323 4.939 4.527 0.148 0.000 0.305 86 F C 0.041 175.881 175.800 0.067 0.000 1.090 86 F CA -0.379 57.662 58.000 0.069 0.000 1.272 86 F CB 0.604 39.654 39.000 0.082 0.000 1.060 86 F HN -0.227 nan 8.300 nan 0.000 0.576 87 K N 1.595 122.095 120.400 0.167 0.000 3.257 87 K HA -0.189 4.219 4.320 0.146 0.000 0.270 87 K C -0.443 176.242 176.600 0.142 0.000 0.984 87 K CA 0.053 56.411 56.287 0.119 0.000 0.739 87 K CB -1.626 30.930 32.500 0.093 0.000 1.351 87 K HN 0.329 nan 8.250 nan 0.000 0.463 88 L N 0.662 121.977 121.223 0.153 0.000 2.439 88 L HA 0.054 4.481 4.340 0.146 0.000 0.269 88 L C 1.773 178.673 176.870 0.050 0.000 1.179 88 L CA -0.113 54.819 54.840 0.152 0.000 0.828 88 L CB 0.535 42.678 42.059 0.140 0.000 1.106 88 L HN 0.212 nan 8.230 nan 0.000 0.467 89 K N 0.989 121.436 120.400 0.078 0.000 2.103 89 K HA -0.022 4.386 4.320 0.146 0.000 0.204 89 K C 0.173 176.614 176.600 -0.265 0.000 1.052 89 K CA 1.084 57.362 56.287 -0.014 0.000 0.945 89 K CB 0.108 32.697 32.500 0.149 0.000 0.722 89 K HN 0.551 nan 8.250 nan 0.000 0.443 90 Q N -0.712 118.702 119.800 -0.643 0.000 2.511 90 Q HA 0.310 4.738 4.340 0.146 0.000 0.289 90 Q C -1.349 174.111 176.000 -0.900 0.000 1.021 90 Q CA -0.518 54.748 55.803 -0.895 0.000 0.785 90 Q CB 2.308 30.190 28.738 -1.426 0.000 1.472 90 Q HN -0.003 nan 8.270 nan 0.000 0.411 91 M N 2.098 121.383 119.600 -0.525 0.000 3.237 91 M HA 0.180 4.748 4.480 0.146 0.000 0.266 91 M C -1.360 174.800 176.300 -0.232 0.000 1.456 91 M CA 0.003 55.128 55.300 -0.291 0.000 1.593 91 M CB 0.090 32.602 32.600 -0.146 0.000 1.129 91 M HN 0.415 nan 8.290 nan 0.000 0.547 92 W N 3.762 125.065 121.300 0.005 0.000 2.231 92 W HA 0.024 4.774 4.660 0.150 0.000 0.341 92 W C 0.595 177.109 176.519 -0.008 0.000 1.298 92 W CA -0.448 56.894 57.345 -0.005 0.000 1.266 92 W CB 0.178 29.628 29.460 -0.017 0.000 1.172 92 W HN 0.355 nan 8.180 nan 0.000 0.568 93 K N 1.794 122.355 120.400 0.267 0.000 2.258 93 K HA 0.099 4.507 4.320 0.146 0.000 0.264 93 K C 0.535 177.202 176.600 0.112 0.000 1.007 93 K CA -0.508 55.864 56.287 0.142 0.000 0.941 93 K CB 0.762 33.331 32.500 0.115 0.000 0.966 93 K HN 0.421 nan 8.250 nan 0.000 0.480 94 S N 2.368 118.111 115.700 0.071 0.000 2.626 94 S HA 0.005 4.563 4.470 0.146 0.000 0.303 94 S C -1.663 172.948 174.600 0.017 0.000 1.256 94 S CA -1.134 57.093 58.200 0.045 0.000 1.069 94 S CB 0.336 63.570 63.200 0.057 0.000 0.807 94 S HN 0.322 nan 8.310 nan 0.000 0.500 95 P HA -0.046 nan 4.420 nan 0.000 0.219 95 P C 1.074 178.339 177.300 -0.058 0.000 1.150 95 P CA 0.864 63.934 63.100 -0.050 0.000 0.814 95 P CB 0.028 31.677 31.700 -0.084 0.000 0.787 96 N N 0.041 118.707 118.700 -0.056 0.000 2.084 96 N HA -0.109 4.719 4.740 0.146 0.000 0.190 96 N C 2.115 177.589 175.510 -0.059 0.000 1.030 96 N CA 1.826 54.834 53.050 -0.071 0.000 0.849 96 N CB -1.307 37.132 38.487 -0.081 0.000 1.012 96 N HN 0.165 nan 8.380 nan 0.000 0.423 97 G N 0.661 109.450 108.800 -0.018 0.000 2.469 97 G HA2 -0.263 3.785 3.960 0.146 0.000 0.219 97 G HA3 -0.263 3.785 3.960 0.146 0.000 0.219 97 G C 1.630 176.522 174.900 -0.014 0.000 1.150 97 G CA 1.587 46.688 45.100 0.001 0.000 0.763 97 G HN 0.281 nan 8.290 nan 0.000 0.561 98 T N 1.126 115.674 114.554 -0.010 0.000 2.737 98 T HA -0.021 4.417 4.350 0.146 0.000 0.265 98 T C 2.418 177.104 174.700 -0.024 0.000 1.038 98 T CA 1.035 63.129 62.100 -0.010 0.000 1.144 98 T CB -0.149 68.711 68.868 -0.013 0.000 0.866 98 T HN 0.249 nan 8.240 nan 0.000 0.434 99 I N 0.681 121.223 120.570 -0.047 0.000 2.179 99 I HA -0.167 4.091 4.170 0.146 0.000 0.242 99 I C 2.762 178.854 176.117 -0.041 0.000 1.088 99 I CA 1.357 62.622 61.300 -0.059 0.000 1.357 99 I CB -0.294 37.657 38.000 -0.083 0.000 1.051 99 I HN 0.114 nan 8.210 nan 0.000 0.409 100 R N 0.431 120.902 120.500 -0.048 0.000 2.096 100 R HA -0.165 4.263 4.340 0.146 0.000 0.235 100 R C 2.173 178.486 176.300 0.021 0.000 1.127 100 R CA 1.439 57.515 56.100 -0.040 0.000 0.968 100 R CB -0.611 29.633 30.300 -0.093 0.000 0.861 100 R HN 0.476 nan 8.270 nan 0.000 0.440 101 N N 1.005 119.721 118.700 0.027 0.000 2.166 101 N HA -0.152 4.676 4.740 0.146 0.000 0.186 101 N C 1.687 177.282 175.510 0.142 0.000 1.019 101 N CA 1.119 54.233 53.050 0.106 0.000 0.856 101 N CB 0.096 38.612 38.487 0.047 0.000 0.993 101 N HN 0.191 nan 8.380 nan 0.000 0.426 102 I N 0.667 121.274 120.570 0.062 0.000 2.333 102 I HA -0.185 4.072 4.170 0.146 0.000 0.246 102 I C 2.091 178.223 176.117 0.026 0.000 1.106 102 I CA 0.642 61.965 61.300 0.040 0.000 1.411 102 I CB -0.010 37.989 38.000 -0.000 0.000 1.082 102 I HN 0.119 nan 8.210 nan 0.000 0.420 103 L N -0.013 121.217 121.223 0.013 0.000 2.162 103 L HA 0.208 4.636 4.340 0.146 0.000 0.205 103 L C 1.281 178.158 176.870 0.012 0.000 1.086 103 L CA 0.510 55.349 54.840 -0.001 0.000 0.778 103 L CB -0.911 41.137 42.059 -0.019 0.000 0.928 103 L HN 0.445 nan 8.230 nan 0.000 0.446 104 G N -0.547 108.274 108.800 0.035 0.000 2.855 104 G HA2 0.160 4.208 3.960 0.146 0.000 0.352 104 G HA3 0.160 4.208 3.960 0.146 0.000 0.352 104 G C 0.120 175.042 174.900 0.037 0.000 1.415 104 G CA -0.285 44.839 45.100 0.040 0.000 0.871 104 G HN 0.852 nan 8.290 nan 0.000 0.543 105 G N -2.631 106.210 108.800 0.068 0.000 2.352 105 G HA2 0.542 4.590 3.960 0.146 0.000 0.324 105 G HA3 0.542 4.590 3.960 0.146 0.000 0.324 105 G C -0.377 174.572 174.900 0.081 0.000 1.249 105 G CA 0.442 45.591 45.100 0.082 0.000 1.053 105 G HN 2.167 nan 8.290 nan 0.000 0.492 106 T N 0.089 114.665 114.554 0.036 0.000 2.848 106 T HA 0.576 5.013 4.350 0.146 0.000 0.285 106 T C -0.061 174.486 174.700 -0.254 0.000 0.995 106 T CA -0.332 61.686 62.100 -0.137 0.000 0.970 106 T CB 1.909 70.637 68.868 -0.234 0.000 0.976 106 T HN 1.026 nan 8.240 nan 0.000 0.441 107 V N 4.261 123.994 119.914 -0.303 0.000 2.368 107 V HA 0.368 4.576 4.120 0.146 0.000 0.266 107 V C -0.562 175.355 176.094 -0.296 0.000 1.045 107 V CA -0.539 61.631 62.300 -0.217 0.000 0.899 107 V CB -0.478 31.233 31.823 -0.188 0.000 1.006 107 V HN 0.732 nan 8.190 nan 0.000 0.470 108 F N 5.322 125.266 119.950 -0.010 0.000 2.410 108 F HA 0.607 5.220 4.527 0.144 0.000 0.349 108 F C 0.868 176.655 175.800 -0.023 0.000 1.117 108 F CA -0.399 57.600 58.000 -0.001 0.000 1.104 108 F CB 0.994 40.000 39.000 0.010 0.000 1.122 108 F HN 0.334 nan 8.300 nan 0.000 0.483 109 R N 2.820 123.394 120.500 0.124 0.000 2.670 109 R HA 0.599 5.027 4.340 0.146 0.000 0.289 109 R C -1.145 175.179 176.300 0.039 0.000 0.965 109 R CA -0.911 55.214 56.100 0.043 0.000 0.899 109 R CB 2.796 33.077 30.300 -0.031 0.000 1.173 109 R HN 0.701 nan 8.270 nan 0.000 0.456 110 E N 1.137 121.337 120.200 0.001 0.000 2.363 110 E HA 0.425 4.863 4.350 0.146 0.000 0.281 110 E C -1.370 175.160 176.600 -0.116 0.000 0.953 110 E CA -0.584 55.786 56.400 -0.051 0.000 0.778 110 E CB 2.287 31.979 29.700 -0.013 0.000 1.220 110 E HN 0.721 nan 8.360 nan 0.000 0.431 111 A N 3.718 126.390 122.820 -0.247 0.000 2.466 111 A HA 0.367 4.775 4.320 0.146 0.000 0.238 111 A C -0.093 177.340 177.584 -0.251 0.000 1.074 111 A CA 0.072 51.930 52.037 -0.297 0.000 0.774 111 A CB 0.127 18.742 19.000 -0.641 0.000 1.015 111 A HN 0.541 nan 8.150 nan 0.000 0.498 112 I N 2.675 123.112 120.570 -0.222 0.000 2.330 112 I HA 0.241 4.499 4.170 0.146 0.000 0.289 112 I C -0.608 175.418 176.117 -0.152 0.000 1.001 112 I CA -0.302 60.855 61.300 -0.239 0.000 1.193 112 I CB 0.998 38.719 38.000 -0.465 0.000 1.345 112 I HN 0.369 nan 8.210 nan 0.000 0.461 113 I N 5.732 126.247 120.570 -0.092 0.000 2.377 113 I HA 0.342 4.600 4.170 0.146 0.000 0.293 113 I C -0.300 175.827 176.117 0.016 0.000 0.987 113 I CA -0.422 60.861 61.300 -0.028 0.000 1.185 113 I CB 1.565 39.553 38.000 -0.020 0.000 1.341 113 I HN 0.550 nan 8.210 nan 0.000 0.455 114 C N 5.535 124.858 119.300 0.038 0.000 2.455 114 C HA 0.310 4.858 4.460 0.146 0.000 0.320 114 C C 1.744 176.769 174.990 0.058 0.000 1.226 114 C CA -0.845 58.204 59.018 0.052 0.000 1.569 114 C CB 1.872 29.645 27.740 0.054 0.000 2.200 114 C HN 0.805 nan 8.230 nan 0.000 0.491 115 K N 1.832 122.265 120.400 0.057 0.000 2.152 115 K HA -0.150 4.258 4.320 0.146 0.000 0.206 115 K C 1.438 178.066 176.600 0.048 0.000 1.048 115 K CA 1.583 57.903 56.287 0.054 0.000 0.933 115 K CB 0.021 32.550 32.500 0.048 0.000 0.721 115 K HN 0.761 nan 8.250 nan 0.000 0.447 116 N N 0.627 119.354 118.700 0.045 0.000 2.322 116 N HA -0.036 4.792 4.740 0.146 0.000 0.194 116 N C -0.292 175.237 175.510 0.032 0.000 1.126 116 N CA 0.274 53.345 53.050 0.035 0.000 0.845 116 N CB 0.340 38.846 38.487 0.031 0.000 0.976 116 N HN -0.002 nan 8.380 nan 0.000 0.475 117 I N 2.187 122.781 120.570 0.041 0.000 2.330 117 I HA 0.395 4.653 4.170 0.146 0.000 0.286 117 I C -2.326 173.818 176.117 0.046 0.000 1.025 117 I CA -2.449 58.874 61.300 0.039 0.000 1.197 117 I CB 0.875 38.902 38.000 0.045 0.000 1.358 117 I HN -0.230 nan 8.210 nan 0.000 0.467 118 P HA 0.254 nan 4.420 nan 0.000 0.268 118 P C -0.161 177.151 177.300 0.019 0.000 1.205 118 P CA -0.235 62.875 63.100 0.017 0.000 0.771 118 P CB 0.640 32.339 31.700 -0.003 0.000 0.858 119 R N 1.470 121.974 120.500 0.007 0.000 2.528 119 R HA 0.316 4.744 4.340 0.146 0.000 0.271 119 R C 1.304 177.547 176.300 -0.094 0.000 1.056 119 R CA -0.714 55.371 56.100 -0.026 0.000 1.117 119 R CB 0.376 30.636 30.300 -0.067 0.000 1.085 119 R HN 0.431 nan 8.270 nan 0.000 0.530 120 L N 0.797 121.941 121.223 -0.131 0.000 2.240 120 L HA 0.036 4.464 4.340 0.146 0.000 0.211 120 L C 0.387 177.081 176.870 -0.292 0.000 1.106 120 L CA 0.608 55.346 54.840 -0.171 0.000 0.793 120 L CB 0.156 42.133 42.059 -0.137 0.000 0.927 120 L HN 0.266 nan 8.230 nan 0.000 0.446 121 V N 0.272 119.897 119.914 -0.483 0.000 2.350 121 V HA 0.043 4.251 4.120 0.146 0.000 0.276 121 V C 1.431 177.194 176.094 -0.552 0.000 1.028 121 V CA 0.139 61.996 62.300 -0.738 0.000 0.860 121 V CB 1.098 31.930 31.823 -1.652 0.000 0.990 121 V HN 0.365 nan 8.190 nan 0.000 0.453 122 T N 1.781 116.112 114.554 -0.371 0.000 2.788 122 T HA -0.105 4.333 4.350 0.146 0.000 0.268 122 T C 1.828 176.428 174.700 -0.167 0.000 1.044 122 T CA 1.477 63.448 62.100 -0.215 0.000 1.139 122 T CB -0.269 68.508 68.868 -0.151 0.000 0.867 122 T HN 0.726 nan 8.240 nan 0.000 0.454 123 G N -0.333 108.342 108.800 -0.209 0.000 2.712 123 G HA2 0.062 4.110 3.960 0.146 0.000 0.212 123 G HA3 0.062 4.110 3.960 0.146 0.000 0.212 123 G C 0.171 175.141 174.900 0.118 0.000 1.142 123 G CA -0.542 44.531 45.100 -0.045 0.000 0.789 123 G HN 0.501 nan 8.290 nan 0.000 0.535 124 W N 2.493 123.723 121.300 -0.115 0.000 1.828 124 W HA 0.358 5.107 4.660 0.148 0.000 0.470 124 W C 1.155 177.679 176.519 0.009 0.000 0.786 124 W CA -1.320 55.952 57.345 -0.121 0.000 1.816 124 W CB -0.637 28.565 29.460 -0.431 0.000 1.798 124 W HN 0.043 nan 8.180 nan 0.000 0.252 125 V N -0.696 119.345 119.914 0.211 0.000 3.406 125 V HA 0.160 4.368 4.120 0.146 0.000 0.263 125 V C 0.739 176.913 176.094 0.132 0.000 1.172 125 V CA 0.639 63.032 62.300 0.154 0.000 1.140 125 V CB -0.352 31.527 31.823 0.093 0.000 0.784 125 V HN 0.060 nan 8.190 nan 0.000 0.467 126 K N 0.740 121.198 120.400 0.096 0.000 2.340 126 K HA 0.585 4.993 4.320 0.146 0.000 0.244 126 K C -2.935 173.643 176.600 -0.037 0.000 0.973 126 K CA -2.293 53.982 56.287 -0.020 0.000 0.828 126 K CB 2.127 34.510 32.500 -0.197 0.000 1.226 126 K HN 0.020 nan 8.250 nan 0.000 0.437 127 P HA 0.178 nan 4.420 nan 0.000 0.275 127 P C -0.816 176.303 177.300 -0.302 0.000 1.227 127 P CA -0.066 62.964 63.100 -0.117 0.000 0.781 127 P CB 0.479 32.242 31.700 0.105 0.000 0.906 128 I N 3.697 124.080 120.570 -0.310 0.000 2.321 128 I HA 0.331 4.589 4.170 0.146 0.000 0.291 128 I C 0.160 176.172 176.117 -0.175 0.000 0.998 128 I CA -0.430 60.562 61.300 -0.512 0.000 1.227 128 I CB 0.764 38.347 38.000 -0.694 0.000 1.368 128 I HN 0.106 nan 8.210 nan 0.000 0.466 129 I N 7.430 127.990 120.570 -0.015 0.000 2.330 129 I HA 0.369 4.627 4.170 0.146 0.000 0.289 129 I C -0.189 176.057 176.117 0.214 0.000 1.001 129 I CA -0.472 60.919 61.300 0.151 0.000 1.193 129 I CB 1.277 39.430 38.000 0.255 0.000 1.345 129 I HN 0.398 nan 8.210 nan 0.000 0.461 130 I N 5.367 126.020 120.570 0.138 0.000 2.325 130 I HA 0.257 4.515 4.170 0.146 0.000 0.291 130 I C 0.879 177.034 176.117 0.065 0.000 1.019 130 I CA -0.049 61.288 61.300 0.062 0.000 1.302 130 I CB 1.233 39.138 38.000 -0.159 0.000 1.401 130 I HN 0.640 nan 8.210 nan 0.000 0.485 131 G N 6.625 115.462 108.800 0.062 0.000 2.475 131 G HA2 0.291 4.338 3.960 0.146 0.000 0.322 131 G HA3 0.291 4.338 3.960 0.146 0.000 0.322 131 G C -0.202 174.632 174.900 -0.110 0.000 1.044 131 G CA -0.542 44.401 45.100 -0.261 0.000 1.047 131 G HN 0.616 nan 8.290 nan 0.000 0.436 132 R N 2.648 122.976 120.500 -0.286 0.000 2.207 132 R HA 0.161 4.589 4.340 0.146 0.000 0.334 132 R C -0.257 175.840 176.300 -0.339 0.000 1.013 132 R CA -0.677 55.259 56.100 -0.275 0.000 0.858 132 R CB 0.225 30.347 30.300 -0.296 0.000 1.094 132 R HN 0.717 nan 8.270 nan 0.000 0.457 133 H N 3.232 121.856 119.070 -0.744 0.000 3.107 133 H HA -0.016 4.627 4.556 0.145 0.000 0.301 133 H C 0.282 175.353 175.328 -0.428 0.000 0.981 133 H CA 0.457 55.972 56.048 -0.889 0.000 1.443 133 H CB 1.083 30.024 29.762 -1.370 0.000 1.479 133 H HN 0.804 nan 8.280 nan 0.000 0.564 134 A N 5.529 128.174 122.820 -0.291 0.000 2.275 134 A HA 0.016 4.424 4.320 0.146 0.000 0.212 134 A C -0.241 177.173 177.584 -0.284 0.000 1.201 134 A CA -0.074 51.795 52.037 -0.280 0.000 0.843 134 A CB 0.019 18.932 19.000 -0.144 0.000 0.873 134 A HN 0.695 nan 8.150 nan 0.000 0.492 135 Y N -0.516 119.380 120.300 -0.672 0.000 2.446 135 Y HA 0.487 5.124 4.550 0.146 0.000 0.345 135 Y C 0.775 176.397 175.900 -0.464 0.000 0.984 135 Y CA 0.109 57.916 58.100 -0.489 0.000 1.058 135 Y CB 1.180 39.446 38.460 -0.323 0.000 1.220 135 Y HN 0.698 nan 8.280 nan 0.000 0.455 136 G N 3.902 112.145 108.800 -0.927 0.000 2.598 136 G HA2 -0.174 3.874 3.960 0.146 0.000 0.244 136 G HA3 -0.174 3.874 3.960 0.146 0.000 0.244 136 G C -0.290 174.414 174.900 -0.327 0.000 1.302 136 G CA 0.024 44.619 45.100 -0.842 0.000 0.903 136 G HN 1.036 nan 8.290 nan 0.000 0.575 137 D N -2.225 118.049 120.400 -0.211 0.000 3.393 137 D HA -0.212 4.515 4.640 0.146 0.000 0.178 137 D C 1.769 178.013 176.300 -0.093 0.000 1.201 137 D CA 2.058 56.052 54.000 -0.010 0.000 1.086 137 D CB -1.176 39.694 40.800 0.117 0.000 0.568 137 D HN 0.825 nan 8.370 nan 0.000 0.637 138 Q N -1.026 118.723 119.800 -0.085 0.000 2.291 138 Q HA -0.071 4.357 4.340 0.146 0.000 0.206 138 Q C 1.758 177.540 176.000 -0.364 0.000 0.976 138 Q CA 1.394 57.032 55.803 -0.276 0.000 0.875 138 Q CB -0.222 28.261 28.738 -0.424 0.000 0.927 138 Q HN 0.556 nan 8.270 nan 0.000 0.450 139 Y N -1.472 118.746 120.300 -0.136 0.000 2.490 139 Y HA 0.187 4.825 4.550 0.148 0.000 0.281 139 Y C 0.968 176.767 175.900 -0.169 0.000 1.174 139 Y CA 0.080 58.099 58.100 -0.135 0.000 1.295 139 Y CB 0.567 38.938 38.460 -0.147 0.000 1.062 139 Y HN -0.162 nan 8.280 nan 0.000 0.522 140 R N 0.483 120.910 120.500 -0.122 0.000 2.635 140 R HA 0.499 4.927 4.340 0.146 0.000 0.393 140 R C -0.758 175.511 176.300 -0.051 0.000 1.070 140 R CA -0.148 55.880 56.100 -0.119 0.000 1.118 140 R CB -0.138 30.010 30.300 -0.253 0.000 1.341 140 R HN 0.075 nan 8.270 nan 0.000 0.628 141 A N -0.397 122.395 122.820 -0.047 0.000 2.271 141 A HA 0.628 5.036 4.320 0.146 0.000 0.288 141 A C -0.439 177.180 177.584 0.058 0.000 1.094 141 A CA -0.262 51.776 52.037 0.001 0.000 0.828 141 A CB 0.846 19.804 19.000 -0.071 0.000 1.091 141 A HN 0.270 nan 8.150 nan 0.000 0.493 142 T N 2.363 116.978 114.554 0.102 0.000 2.893 142 T HA 0.443 4.881 4.350 0.146 0.000 0.324 142 T C -0.989 173.807 174.700 0.159 0.000 1.082 142 T CA -0.544 61.638 62.100 0.136 0.000 0.983 142 T CB 0.163 69.133 68.868 0.170 0.000 1.005 142 T HN 0.759 nan 8.240 nan 0.000 0.475 143 D N 2.490 122.959 120.400 0.115 0.000 2.299 143 D HA 0.699 5.427 4.640 0.146 0.000 0.243 143 D C -0.435 175.959 176.300 0.156 0.000 0.982 143 D CA -0.786 53.233 54.000 0.030 0.000 0.924 143 D CB 1.730 42.486 40.800 -0.073 0.000 1.238 143 D HN 0.441 nan 8.370 nan 0.000 0.484 144 F N -2.208 117.727 119.950 -0.025 0.000 2.719 144 F HA 0.480 5.095 4.527 0.146 0.000 0.309 144 F C -1.594 174.177 175.800 -0.050 0.000 1.138 144 F CA -1.421 56.557 58.000 -0.035 0.000 0.943 144 F CB 0.869 39.850 39.000 -0.032 0.000 1.304 144 F HN 0.119 nan 8.300 nan 0.000 0.445 145 V N 2.632 122.618 119.914 0.119 0.000 2.488 145 V HA 0.320 4.527 4.120 0.146 0.000 0.277 145 V C -0.100 176.048 176.094 0.089 0.000 1.046 145 V CA -0.667 61.644 62.300 0.018 0.000 0.986 145 V CB 1.178 33.006 31.823 0.009 0.000 0.989 145 V HN 0.662 nan 8.190 nan 0.000 0.475 146 V N 9.147 129.002 119.914 -0.100 0.000 2.389 146 V HA 0.191 4.399 4.120 0.146 0.000 0.264 146 V C -0.937 175.039 176.094 -0.197 0.000 1.049 146 V CA -0.827 61.345 62.300 -0.212 0.000 0.932 146 V CB 1.293 32.657 31.823 -0.764 0.000 1.011 146 V HN 0.844 nan 8.190 nan 0.000 0.475 147 P HA 0.181 nan 4.420 nan 0.000 0.236 147 P C 0.612 177.871 177.300 -0.069 0.000 1.177 147 P CA 0.870 63.929 63.100 -0.068 0.000 0.773 147 P CB 0.791 32.468 31.700 -0.038 0.000 0.878 148 G N -0.762 107.980 108.800 -0.097 0.000 2.428 148 G HA2 0.368 4.416 3.960 0.146 0.000 0.304 148 G HA3 0.368 4.416 3.960 0.146 0.000 0.304 148 G C -3.403 171.477 174.900 -0.032 0.000 1.303 148 G CA -0.906 44.166 45.100 -0.046 0.000 0.825 148 G HN -0.302 nan 8.290 nan 0.000 0.484 149 P HA 0.457 nan 4.420 nan 0.000 0.265 149 P C 0.509 177.851 177.300 0.069 0.000 1.187 149 P CA 1.502 64.652 63.100 0.084 0.000 0.766 149 P CB 1.055 32.793 31.700 0.064 0.000 0.820 150 G N 0.735 109.612 108.800 0.127 0.000 2.356 150 G HA2 0.337 4.385 3.960 0.146 0.000 0.300 150 G HA3 0.337 4.385 3.960 0.146 0.000 0.300 150 G C -1.871 173.148 174.900 0.198 0.000 1.331 150 G CA -0.871 44.295 45.100 0.110 0.000 0.905 150 G HN 0.632 nan 8.290 nan 0.000 0.587 151 K N -0.460 120.033 120.400 0.155 0.000 2.182 151 K HA 0.773 5.181 4.320 0.146 0.000 0.262 151 K C -0.946 175.790 176.600 0.227 0.000 0.957 151 K CA -0.812 55.582 56.287 0.178 0.000 0.842 151 K CB 2.526 35.083 32.500 0.095 0.000 1.099 151 K HN 0.396 nan 8.250 nan 0.000 0.438 152 V N 2.794 122.898 119.914 0.315 0.000 2.435 152 V HA 0.313 4.521 4.120 0.146 0.000 0.290 152 V C -0.451 175.785 176.094 0.236 0.000 1.030 152 V CA -0.604 61.884 62.300 0.314 0.000 0.881 152 V CB 1.150 33.237 31.823 0.440 0.000 0.983 152 V HN 0.878 nan 8.190 nan 0.000 0.445 153 E N 3.221 123.542 120.200 0.202 0.000 2.369 153 E HA 0.641 5.079 4.350 0.146 0.000 0.270 153 E C -1.173 175.544 176.600 0.195 0.000 0.909 153 E CA -0.792 55.718 56.400 0.182 0.000 0.775 153 E CB 3.319 33.103 29.700 0.140 0.000 1.270 153 E HN 0.623 nan 8.360 nan 0.000 0.445 154 I N 1.031 121.734 120.570 0.223 0.000 2.465 154 I HA 0.391 4.649 4.170 0.146 0.000 0.291 154 I C -1.264 175.030 176.117 0.294 0.000 1.014 154 I CA -0.147 61.289 61.300 0.227 0.000 1.093 154 I CB 1.618 39.732 38.000 0.190 0.000 1.267 154 I HN 0.416 nan 8.210 nan 0.000 0.431 155 T N 6.504 121.201 114.554 0.238 0.000 2.829 155 T HA 0.336 4.774 4.350 0.146 0.000 0.280 155 T C -1.372 173.491 174.700 0.270 0.000 0.999 155 T CA -0.211 62.028 62.100 0.230 0.000 0.983 155 T CB 0.996 69.938 68.868 0.122 0.000 0.968 155 T HN 0.406 nan 8.240 nan 0.000 0.446 156 Y N 2.268 122.671 120.300 0.172 0.000 2.335 156 Y HA 0.536 5.174 4.550 0.146 0.000 0.338 156 Y C -0.504 175.444 175.900 0.080 0.000 0.977 156 Y CA -0.745 57.434 58.100 0.132 0.000 1.114 156 Y CB 1.236 39.806 38.460 0.184 0.000 1.182 156 Y HN 0.559 nan 8.280 nan 0.000 0.463 157 T N 9.077 123.265 114.554 -0.611 0.000 2.864 157 T HA 0.320 4.758 4.350 0.146 0.000 0.310 157 T C -2.762 171.484 174.700 -0.757 0.000 1.040 157 T CA -1.310 60.465 62.100 -0.543 0.000 0.977 157 T CB 0.870 69.599 68.868 -0.232 0.000 0.976 157 T HN 0.455 nan 8.240 nan 0.000 0.459 158 P HA 0.137 nan 4.420 nan 0.000 0.269 158 P C 0.831 178.021 177.300 -0.182 0.000 1.209 158 P CA -0.369 62.480 63.100 -0.417 0.000 0.776 158 P CB 1.303 32.920 31.700 -0.138 0.000 0.876 159 K N 1.219 121.570 120.400 -0.082 0.000 2.152 159 K HA -0.168 4.240 4.320 0.146 0.000 0.206 159 K C 0.882 177.464 176.600 -0.031 0.000 1.048 159 K CA 1.466 57.727 56.287 -0.042 0.000 0.933 159 K CB -0.106 32.390 32.500 -0.006 0.000 0.721 159 K HN 0.642 nan 8.250 nan 0.000 0.447 160 D N -1.811 118.579 120.400 -0.017 0.000 2.277 160 D HA -0.031 4.697 4.640 0.146 0.000 0.279 160 D C 1.286 177.574 176.300 -0.019 0.000 1.197 160 D CA 0.516 54.512 54.000 -0.007 0.000 1.037 160 D CB -0.569 40.238 40.800 0.013 0.000 1.128 160 D HN 0.023 nan 8.370 nan 0.000 0.531 161 G N -1.929 106.866 108.800 -0.008 0.000 2.744 161 G HA2 0.085 4.133 3.960 0.146 0.000 0.211 161 G HA3 0.085 4.133 3.960 0.146 0.000 0.211 161 G C 0.855 175.748 174.900 -0.013 0.000 1.146 161 G CA 0.830 45.923 45.100 -0.012 0.000 0.787 161 G HN 0.757 nan 8.290 nan 0.000 0.534 162 T N -0.359 114.193 114.554 -0.003 0.000 2.652 162 T HA 0.276 4.714 4.350 0.146 0.000 0.319 162 T C 0.636 175.334 174.700 -0.002 0.000 1.029 162 T CA -0.532 61.575 62.100 0.010 0.000 0.990 162 T CB 0.402 69.293 68.868 0.040 0.000 1.098 162 T HN 0.355 nan 8.240 nan 0.000 0.520 163 Q N 0.435 120.246 119.800 0.018 0.000 2.315 163 Q HA 0.084 4.512 4.340 0.146 0.000 0.289 163 Q C -0.286 175.712 176.000 -0.004 0.000 1.044 163 Q CA -0.220 55.589 55.803 0.009 0.000 0.920 163 Q CB 0.449 29.202 28.738 0.024 0.000 1.214 163 Q HN 0.803 nan 8.270 nan 0.000 0.392 164 K N 2.034 122.417 120.400 -0.028 0.000 2.234 164 K HA 0.360 4.768 4.320 0.146 0.000 0.282 164 K C -1.249 175.346 176.600 -0.009 0.000 1.039 164 K CA -0.564 55.697 56.287 -0.042 0.000 0.928 164 K CB 0.978 33.449 32.500 -0.050 0.000 1.039 164 K HN 0.517 nan 8.250 nan 0.000 0.470 165 V N 3.651 123.585 119.914 0.034 0.000 2.448 165 V HA 0.284 4.492 4.120 0.146 0.000 0.295 165 V C -0.532 175.531 176.094 -0.050 0.000 1.025 165 V CA -0.836 61.441 62.300 -0.039 0.000 0.859 165 V CB 1.731 33.538 31.823 -0.027 0.000 0.988 165 V HN 0.860 nan 8.190 nan 0.000 0.431 166 T N 4.866 119.334 114.554 -0.143 0.000 2.770 166 T HA 0.629 5.066 4.350 0.146 0.000 0.283 166 T C -0.985 173.638 174.700 -0.128 0.000 0.988 166 T CA -0.196 61.880 62.100 -0.040 0.000 0.957 166 T CB 0.520 69.391 68.868 0.005 0.000 0.930 166 T HN 0.433 nan 8.240 nan 0.000 0.443 167 Y N 2.076 122.426 120.300 0.083 0.000 2.360 167 Y HA 0.553 5.191 4.550 0.147 0.000 0.337 167 Y C 0.371 176.317 175.900 0.077 0.000 1.039 167 Y CA -1.504 56.642 58.100 0.077 0.000 1.109 167 Y CB 1.252 39.763 38.460 0.084 0.000 1.201 167 Y HN 0.498 nan 8.280 nan 0.000 0.458 168 M N 3.227 122.948 119.600 0.203 0.000 2.227 168 M HA 0.171 4.739 4.480 0.146 0.000 0.349 168 M C -0.478 175.920 176.300 0.164 0.000 1.443 168 M CA 0.269 55.659 55.300 0.150 0.000 1.110 168 M CB 0.403 33.060 32.600 0.096 0.000 1.773 168 M HN 0.648 nan 8.290 nan 0.000 0.463 169 V N 3.466 123.480 119.914 0.166 0.000 2.341 169 V HA 0.090 4.297 4.120 0.146 0.000 0.240 169 V C 0.301 176.498 176.094 0.170 0.000 1.035 169 V CA 1.116 63.508 62.300 0.153 0.000 1.033 169 V CB -0.585 31.341 31.823 0.171 0.000 0.678 169 V HN 0.905 nan 8.190 nan 0.000 0.464 170 H N -0.989 118.101 119.070 0.033 0.000 3.140 170 H HA 0.391 5.035 4.556 0.146 0.000 0.336 170 H C -1.794 173.512 175.328 -0.036 0.000 1.142 170 H CA -1.006 54.979 56.048 -0.106 0.000 1.308 170 H CB 1.326 30.863 29.762 -0.375 0.000 1.970 170 H HN 0.119 nan 8.280 nan 0.000 0.521 171 D N 3.904 123.942 120.400 -0.603 0.000 2.428 171 D HA 0.151 4.879 4.640 0.146 0.000 0.221 171 D C -0.648 175.229 176.300 -0.705 0.000 1.123 171 D CA -0.312 53.441 54.000 -0.411 0.000 0.869 171 D CB -0.136 40.521 40.800 -0.237 0.000 1.032 171 D HN 0.255 nan 8.370 nan 0.000 0.506 172 F N 3.239 123.023 119.950 -0.276 0.000 2.490 172 F HA 0.106 4.721 4.527 0.146 0.000 0.357 172 F C 1.835 177.598 175.800 -0.062 0.000 1.166 172 F CA -0.260 57.690 58.000 -0.083 0.000 1.116 172 F CB 0.738 39.772 39.000 0.057 0.000 1.171 172 F HN 0.311 nan 8.300 nan 0.000 0.576 173 E N 1.900 122.125 120.200 0.041 0.000 2.076 173 E HA -0.035 4.403 4.350 0.146 0.000 0.190 173 E C 0.127 176.769 176.600 0.070 0.000 0.979 173 E CA 0.866 57.288 56.400 0.036 0.000 0.807 173 E CB 0.128 29.826 29.700 -0.003 0.000 0.761 173 E HN 0.622 nan 8.360 nan 0.000 0.454 174 E N -0.464 119.792 120.200 0.094 0.000 2.222 174 E HA 0.463 4.901 4.350 0.146 0.000 0.267 174 E C -0.030 176.646 176.600 0.128 0.000 0.884 174 E CA -0.201 56.251 56.400 0.088 0.000 0.764 174 E CB 2.207 31.944 29.700 0.062 0.000 1.169 174 E HN 0.172 nan 8.360 nan 0.000 0.413 175 G N 1.539 110.397 108.800 0.097 0.000 2.692 175 G HA2 -0.161 3.887 3.960 0.146 0.000 0.248 175 G HA3 -0.161 3.887 3.960 0.146 0.000 0.248 175 G C 0.259 175.228 174.900 0.114 0.000 1.340 175 G CA -0.416 44.738 45.100 0.090 0.000 0.896 175 G HN 0.780 nan 8.290 nan 0.000 0.570 176 G N -2.574 106.259 108.800 0.055 0.000 3.211 176 G HA2 1.080 5.128 3.960 0.146 0.000 0.167 176 G HA3 1.080 5.128 3.960 0.146 0.000 0.167 176 G C 0.557 175.471 174.900 0.024 0.000 1.212 176 G CA 0.886 45.934 45.100 -0.087 0.000 0.928 176 G HN 2.410 nan 8.290 nan 0.000 0.607 177 G N -2.086 106.639 108.800 -0.124 0.000 2.600 177 G HA2 0.551 4.599 3.960 0.146 0.000 0.103 177 G HA3 0.551 4.599 3.960 0.146 0.000 0.103 177 G C -1.115 173.728 174.900 -0.094 0.000 1.090 177 G CA 0.910 46.024 45.100 0.023 0.000 1.090 177 G HN 1.903 nan 8.290 nan 0.000 0.500 178 V N -2.530 117.357 119.914 -0.045 0.000 3.114 178 V HA 1.030 5.237 4.120 0.146 0.000 0.308 178 V C -0.175 175.793 176.094 -0.209 0.000 1.168 178 V CA -0.151 62.043 62.300 -0.177 0.000 1.015 178 V CB 1.118 32.855 31.823 -0.145 0.000 1.050 178 V HN 2.579 nan 8.190 nan 0.000 0.433 179 A N 3.821 126.308 122.820 -0.554 0.000 2.606 179 A HA 1.030 5.438 4.320 0.146 0.000 0.293 179 A C -0.827 176.359 177.584 -0.662 0.000 1.082 179 A CA -0.341 51.371 52.037 -0.542 0.000 0.685 179 A CB 2.241 20.931 19.000 -0.518 0.000 1.284 179 A HN 2.167 nan 8.150 nan 0.000 0.408 180 M N 0.374 119.792 119.600 -0.303 0.000 2.520 180 M HA 0.774 5.342 4.480 0.146 0.000 0.280 180 M C -0.299 176.000 176.300 -0.003 0.000 1.232 180 M CA -0.434 54.781 55.300 -0.142 0.000 0.892 180 M CB 1.965 34.485 32.600 -0.135 0.000 1.728 180 M HN 1.106 nan 8.290 nan 0.000 0.475 181 G N 2.740 111.595 108.800 0.092 0.000 2.416 181 G HA2 0.820 4.868 3.960 0.146 0.000 0.329 181 G HA3 0.820 4.868 3.960 0.146 0.000 0.329 181 G C -0.933 174.043 174.900 0.126 0.000 1.173 181 G CA -0.930 44.244 45.100 0.123 0.000 0.929 181 G HN 1.056 nan 8.290 nan 0.000 0.475 182 M N 0.964 120.650 119.600 0.144 0.000 2.664 182 M HA 0.872 5.440 4.480 0.146 0.000 0.279 182 M C -1.601 174.930 176.300 0.385 0.000 1.275 182 M CA -1.175 54.230 55.300 0.174 0.000 0.829 182 M CB 2.607 35.206 32.600 -0.002 0.000 1.727 182 M HN 0.763 nan 8.290 nan 0.000 0.459 183 Y N -1.876 118.589 120.300 0.276 0.000 2.656 183 Y HA 0.766 5.403 4.550 0.146 0.000 0.334 183 Y C -2.042 174.001 175.900 0.238 0.000 1.179 183 Y CA -0.913 57.358 58.100 0.285 0.000 1.050 183 Y CB 1.385 39.941 38.460 0.162 0.000 1.308 183 Y HN 0.914 nan 8.280 nan 0.000 0.456 184 N N 0.374 119.194 118.700 0.200 0.000 2.774 184 N HA 0.389 5.216 4.740 0.146 0.000 0.264 184 N C -1.955 173.734 175.510 0.297 0.000 1.415 184 N CA -0.642 52.554 53.050 0.243 0.000 0.815 184 N CB 2.891 41.499 38.487 0.202 0.000 1.514 184 N HN 0.854 nan 8.380 nan 0.000 0.523 185 Q N 0.435 120.405 119.800 0.284 0.000 2.353 185 Q HA 0.282 4.710 4.340 0.146 0.000 0.268 185 Q C -0.266 175.726 176.000 -0.014 0.000 1.045 185 Q CA -0.726 55.156 55.803 0.131 0.000 0.811 185 Q CB 1.876 30.674 28.738 0.101 0.000 1.305 185 Q HN 0.482 nan 8.270 nan 0.000 0.447 186 D N 1.492 121.866 120.400 -0.044 0.000 2.116 186 D HA -0.203 4.525 4.640 0.146 0.000 0.193 186 D C 1.514 177.776 176.300 -0.064 0.000 0.998 186 D CA 1.495 55.450 54.000 -0.075 0.000 0.836 186 D CB 0.291 41.061 40.800 -0.050 0.000 0.951 186 D HN 0.309 nan 8.370 nan 0.000 0.449 187 K N 0.743 121.113 120.400 -0.049 0.000 2.057 187 K HA -0.073 4.335 4.320 0.146 0.000 0.207 187 K C 2.044 178.615 176.600 -0.049 0.000 1.049 187 K CA 1.361 57.623 56.287 -0.043 0.000 0.931 187 K CB -0.702 31.768 32.500 -0.049 0.000 0.714 187 K HN -0.028 nan 8.250 nan 0.000 0.440 188 S N -0.318 115.332 115.700 -0.083 0.000 2.355 188 S HA -0.015 4.543 4.470 0.146 0.000 0.222 188 S C 1.908 176.517 174.600 0.015 0.000 1.031 188 S CA 1.240 59.424 58.200 -0.027 0.000 0.993 188 S CB -0.314 62.805 63.200 -0.134 0.000 0.859 188 S HN 0.375 nan 8.310 nan 0.000 0.453 189 I N 1.387 121.910 120.570 -0.077 0.000 2.163 189 I HA -0.200 4.058 4.170 0.146 0.000 0.243 189 I C 2.538 178.600 176.117 -0.092 0.000 1.085 189 I CA 1.582 62.778 61.300 -0.173 0.000 1.347 189 I CB -0.438 37.327 38.000 -0.391 0.000 1.044 189 I HN 0.386 nan 8.210 nan 0.000 0.408 190 E N 0.710 120.866 120.200 -0.075 0.000 2.085 190 E HA -0.239 4.199 4.350 0.146 0.000 0.194 190 E C 1.777 178.412 176.600 0.059 0.000 0.994 190 E CA 1.471 57.846 56.400 -0.043 0.000 0.801 190 E CB -0.114 29.605 29.700 0.032 0.000 0.743 190 E HN 0.454 nan 8.360 nan 0.000 0.453 191 D N 0.232 120.685 120.400 0.087 0.000 2.123 191 D HA -0.165 4.563 4.640 0.146 0.000 0.196 191 D C 1.648 178.028 176.300 0.134 0.000 0.992 191 D CA 0.724 54.802 54.000 0.131 0.000 0.833 191 D CB -0.314 40.541 40.800 0.093 0.000 0.954 191 D HN 0.093 nan 8.370 nan 0.000 0.455 192 F N 1.889 121.768 119.950 -0.118 0.000 2.102 192 F HA -0.131 4.484 4.527 0.145 0.000 0.298 192 F C 2.157 177.805 175.800 -0.255 0.000 1.105 192 F CA 1.396 59.307 58.000 -0.149 0.000 1.239 192 F CB -0.752 38.035 39.000 -0.355 0.000 0.991 192 F HN -0.055 nan 8.300 nan 0.000 0.474 193 A N -0.118 122.203 122.820 -0.832 0.000 1.865 193 A HA -0.266 4.142 4.320 0.146 0.000 0.217 193 A C 2.063 179.154 177.584 -0.822 0.000 1.191 193 A CA 2.125 53.172 52.037 -1.651 0.000 0.623 193 A CB -1.599 16.498 19.000 -1.504 0.000 0.826 193 A HN 0.636 nan 8.150 nan 0.000 0.444 194 H N 0.208 119.129 119.070 -0.247 0.000 2.319 194 H HA -0.145 4.500 4.556 0.148 0.000 0.297 194 H C 2.760 178.057 175.328 -0.051 0.000 1.097 194 H CA 2.435 58.485 56.048 0.005 0.000 1.285 194 H CB -0.039 29.786 29.762 0.104 0.000 1.368 194 H HN 0.692 nan 8.280 nan 0.000 0.495 195 S N -0.416 115.351 115.700 0.112 0.000 2.382 195 S HA -0.186 4.372 4.470 0.146 0.000 0.228 195 S C 2.248 176.960 174.600 0.187 0.000 1.027 195 S CA 1.403 59.728 58.200 0.208 0.000 0.991 195 S CB -0.361 63.040 63.200 0.334 0.000 0.823 195 S HN 0.285 nan 8.310 nan 0.000 0.469 196 S N 1.606 117.270 115.700 -0.059 0.000 2.345 196 S HA 0.070 4.628 4.470 0.146 0.000 0.220 196 S C 1.483 175.985 174.600 -0.163 0.000 1.031 196 S CA 1.437 59.570 58.200 -0.112 0.000 0.996 196 S CB -0.676 62.308 63.200 -0.359 0.000 0.882 196 S HN 0.580 nan 8.310 nan 0.000 0.445 197 F N 2.049 121.868 119.950 -0.218 0.000 2.134 197 F HA -0.090 4.524 4.527 0.146 0.000 0.299 197 F C 2.652 178.352 175.800 -0.168 0.000 1.097 197 F CA 0.864 58.712 58.000 -0.253 0.000 1.264 197 F CB -0.925 37.448 39.000 -1.045 0.000 1.001 197 F HN 0.211 nan 8.300 nan 0.000 0.479 198 Q N -0.837 118.933 119.800 -0.050 0.000 2.084 198 Q HA -0.252 4.176 4.340 0.146 0.000 0.202 198 Q C 2.246 178.236 176.000 -0.017 0.000 0.978 198 Q CA 1.822 57.641 55.803 0.026 0.000 0.844 198 Q CB -0.383 28.403 28.738 0.079 0.000 0.898 198 Q HN 0.334 nan 8.270 nan 0.000 0.426 199 M N 0.687 120.266 119.600 -0.035 0.000 2.086 199 M HA -0.126 4.442 4.480 0.146 0.000 0.261 199 M C 1.990 178.237 176.300 -0.088 0.000 1.067 199 M CA 1.915 57.134 55.300 -0.136 0.000 1.116 199 M CB -0.538 31.955 32.600 -0.179 0.000 1.348 199 M HN 0.170 nan 8.290 nan 0.000 0.407 200 A N -0.054 122.786 122.820 0.035 0.000 1.883 200 A HA -0.151 4.257 4.320 0.146 0.000 0.217 200 A C 2.208 179.700 177.584 -0.154 0.000 1.186 200 A CA 1.975 54.033 52.037 0.034 0.000 0.624 200 A CB -1.210 17.919 19.000 0.215 0.000 0.822 200 A HN 0.588 nan 8.150 nan 0.000 0.444 201 L N 0.450 121.573 121.223 -0.167 0.000 2.083 201 L HA -0.191 4.236 4.340 0.146 0.000 0.209 201 L C 3.044 179.822 176.870 -0.152 0.000 1.083 201 L CA 1.558 56.285 54.840 -0.188 0.000 0.752 201 L CB -0.480 41.547 42.059 -0.054 0.000 0.899 201 L HN 0.631 nan 8.230 nan 0.000 0.433 202 S N -0.591 115.019 115.700 -0.150 0.000 2.382 202 S HA -0.143 4.415 4.470 0.146 0.000 0.228 202 S C 1.944 176.382 174.600 -0.271 0.000 1.027 202 S CA 0.707 58.800 58.200 -0.179 0.000 0.991 202 S CB -0.182 62.910 63.200 -0.179 0.000 0.823 202 S HN 0.298 nan 8.310 nan 0.000 0.469 203 K N 0.976 121.142 120.400 -0.390 0.000 2.243 203 K HA 0.190 4.598 4.320 0.146 0.000 0.201 203 K C 1.485 177.732 176.600 -0.588 0.000 1.051 203 K CA 0.739 56.604 56.287 -0.703 0.000 0.970 203 K CB -0.872 30.916 32.500 -1.186 0.000 0.755 203 K HN 0.642 nan 8.250 nan 0.000 0.465 204 G N 1.690 110.313 108.800 -0.296 0.000 2.225 204 G HA2 -0.181 3.867 3.960 0.146 0.000 0.264 204 G HA3 -0.181 3.867 3.960 0.146 0.000 0.264 204 G C -0.665 174.326 174.900 0.152 0.000 1.060 204 G CA 0.045 45.084 45.100 -0.101 0.000 0.833 204 G HN 0.065 nan 8.290 nan 0.000 0.498 205 W N -0.229 121.043 121.300 -0.046 0.000 2.706 205 W HA 0.594 5.343 4.660 0.149 0.000 0.346 205 W C -1.830 174.708 176.519 0.033 0.000 1.071 205 W CA -3.119 54.242 57.345 0.027 0.000 1.206 205 W CB 0.659 30.167 29.460 0.080 0.000 1.413 205 W HN 0.005 nan 8.180 nan 0.000 0.542 206 P HA 0.117 nan 4.420 nan 0.000 0.270 206 P C -0.840 176.591 177.300 0.218 0.000 1.223 206 P CA -0.099 63.111 63.100 0.184 0.000 0.785 206 P CB 1.163 32.889 31.700 0.043 0.000 0.923 207 L N 2.890 124.202 121.223 0.148 0.000 2.346 207 L HA 0.518 4.946 4.340 0.146 0.000 0.276 207 L C -1.448 175.328 176.870 -0.156 0.000 1.006 207 L CA -0.773 54.197 54.840 0.218 0.000 0.817 207 L CB 1.086 43.426 42.059 0.469 0.000 1.272 207 L HN 0.200 nan 8.230 nan 0.000 0.421 208 Y N 4.885 125.335 120.300 0.250 0.000 2.376 208 Y HA 0.613 5.250 4.550 0.146 0.000 0.340 208 Y C -0.662 175.331 175.900 0.155 0.000 0.965 208 Y CA -0.801 57.329 58.100 0.050 0.000 1.078 208 Y CB 1.973 40.304 38.460 -0.216 0.000 1.193 208 Y HN 0.558 nan 8.280 nan 0.000 0.452 209 L N 3.837 125.175 121.223 0.191 0.000 2.282 209 L HA 0.675 5.103 4.340 0.146 0.000 0.288 209 L C -0.289 176.542 176.870 -0.065 0.000 1.033 209 L CA -0.302 54.554 54.840 0.026 0.000 0.807 209 L CB 1.057 42.964 42.059 -0.254 0.000 1.209 209 L HN 0.628 nan 8.230 nan 0.000 0.423 210 S N 2.535 118.280 115.700 0.076 0.000 2.462 210 S HA 0.884 5.442 4.470 0.146 0.000 0.294 210 S C -0.038 174.545 174.600 -0.029 0.000 1.144 210 S CA -0.089 58.105 58.200 -0.010 0.000 1.088 210 S CB 1.289 64.652 63.200 0.270 0.000 1.009 210 S HN 0.903 nan 8.310 nan 0.000 0.484 211 T N -0.969 113.546 114.554 -0.066 0.000 2.778 211 T HA 0.653 5.091 4.350 0.146 0.000 0.293 211 T C -0.821 173.922 174.700 0.072 0.000 1.144 211 T CA -0.896 61.242 62.100 0.064 0.000 1.010 211 T CB 1.555 70.564 68.868 0.234 0.000 1.325 211 T HN 0.433 nan 8.240 nan 0.000 0.515 212 K N 1.349 121.791 120.400 0.071 0.000 3.174 212 K HA 0.304 4.712 4.320 0.146 0.000 0.207 212 K C 1.340 177.989 176.600 0.081 0.000 1.190 212 K CA -0.460 55.862 56.287 0.059 0.000 1.054 212 K CB -0.581 31.927 32.500 0.014 0.000 1.154 212 K HN 0.604 nan 8.250 nan 0.000 0.495 213 N N -0.537 118.243 118.700 0.133 0.000 2.453 213 N HA -0.157 4.671 4.740 0.146 0.000 0.183 213 N C 0.839 176.392 175.510 0.072 0.000 1.041 213 N CA 1.590 54.705 53.050 0.109 0.000 0.900 213 N CB -0.111 38.428 38.487 0.088 0.000 0.961 213 N HN 0.325 nan 8.380 nan 0.000 0.443 214 T N -1.177 113.417 114.554 0.065 0.000 2.867 214 T HA 0.023 4.461 4.350 0.146 0.000 0.268 214 T C 1.894 176.612 174.700 0.030 0.000 1.057 214 T CA 0.563 62.688 62.100 0.042 0.000 1.136 214 T CB 0.012 68.901 68.868 0.035 0.000 0.874 214 T HN 0.042 nan 8.240 nan 0.000 0.466 215 I N 0.669 121.256 120.570 0.027 0.000 2.685 215 I HA 0.315 4.573 4.170 0.146 0.000 0.251 215 I C 1.188 177.313 176.117 0.014 0.000 1.102 215 I CA 0.391 61.697 61.300 0.009 0.000 1.442 215 I CB -0.698 37.297 38.000 -0.009 0.000 1.194 215 I HN 0.257 nan 8.210 nan 0.000 0.448 216 L N 1.933 123.173 121.223 0.029 0.000 2.449 216 L HA 0.221 4.649 4.340 0.146 0.000 0.255 216 L C 1.353 178.285 176.870 0.103 0.000 1.167 216 L CA -0.156 54.718 54.840 0.056 0.000 1.090 216 L CB 0.152 42.239 42.059 0.047 0.000 1.385 216 L HN 0.099 nan 8.230 nan 0.000 0.411 217 K N 0.099 120.545 120.400 0.076 0.000 2.097 217 K HA -0.125 4.283 4.320 0.146 0.000 0.206 217 K C 1.594 178.250 176.600 0.094 0.000 1.049 217 K CA 1.040 57.371 56.287 0.073 0.000 0.933 217 K CB 0.159 32.690 32.500 0.051 0.000 0.717 217 K HN 0.305 nan 8.250 nan 0.000 0.442 218 K N 0.150 120.615 120.400 0.107 0.000 2.063 218 K HA -0.049 4.359 4.320 0.146 0.000 0.204 218 K C 2.095 178.797 176.600 0.170 0.000 1.039 218 K CA 1.101 57.453 56.287 0.109 0.000 0.957 218 K CB -0.792 31.753 32.500 0.075 0.000 0.764 218 K HN 0.102 nan 8.250 nan 0.000 0.447 219 Y N 2.773 123.126 120.300 0.087 0.000 2.070 219 Y HA -0.249 4.389 4.550 0.146 0.000 0.280 219 Y C 1.764 177.833 175.900 0.281 0.000 1.148 219 Y CA 2.078 60.272 58.100 0.158 0.000 1.125 219 Y CB -0.221 38.309 38.460 0.116 0.000 0.975 219 Y HN 0.118 nan 8.280 nan 0.000 0.492 220 D N -0.904 119.781 120.400 0.475 0.000 2.183 220 D HA -0.056 4.672 4.640 0.146 0.000 0.203 220 D C 2.327 178.815 176.300 0.313 0.000 0.969 220 D CA 1.208 55.436 54.000 0.380 0.000 0.842 220 D CB -0.830 40.096 40.800 0.209 0.000 0.957 220 D HN 0.513 nan 8.370 nan 0.000 0.484 221 G N 0.611 109.536 108.800 0.209 0.000 2.469 221 G HA2 -0.346 3.702 3.960 0.146 0.000 0.220 221 G HA3 -0.346 3.702 3.960 0.146 0.000 0.220 221 G C 1.779 176.768 174.900 0.148 0.000 1.136 221 G CA 0.873 46.051 45.100 0.130 0.000 0.759 221 G HN 0.199 nan 8.290 nan 0.000 0.562 222 R N -0.372 120.230 120.500 0.171 0.000 2.073 222 R HA 0.006 4.433 4.340 0.146 0.000 0.234 222 R C 2.261 178.644 176.300 0.139 0.000 1.134 222 R CA 1.288 57.447 56.100 0.098 0.000 0.952 222 R CB -0.603 29.694 30.300 -0.006 0.000 0.850 222 R HN 0.364 nan 8.270 nan 0.000 0.433 223 F N 0.895 120.928 119.950 0.138 0.000 2.069 223 F HA -0.198 4.416 4.527 0.146 0.000 0.298 223 F C 2.400 178.337 175.800 0.227 0.000 1.113 223 F CA 2.030 60.166 58.000 0.227 0.000 1.214 223 F CB -0.507 38.626 39.000 0.221 0.000 0.978 223 F HN 0.064 nan 8.300 nan 0.000 0.474 224 K N 0.308 120.905 120.400 0.329 0.000 2.032 224 K HA -0.219 4.189 4.320 0.146 0.000 0.209 224 K C 1.743 178.457 176.600 0.190 0.000 1.048 224 K CA 2.104 58.486 56.287 0.159 0.000 0.927 224 K CB -0.268 32.143 32.500 -0.148 0.000 0.712 224 K HN 0.123 nan 8.250 nan 0.000 0.441 225 D N 0.678 121.165 120.400 0.144 0.000 2.097 225 D HA -0.146 4.582 4.640 0.146 0.000 0.195 225 D C 1.992 178.376 176.300 0.140 0.000 0.989 225 D CA 1.213 55.282 54.000 0.115 0.000 0.827 225 D CB -0.147 40.696 40.800 0.071 0.000 0.966 225 D HN 0.316 nan 8.370 nan 0.000 0.456 226 I N -0.015 120.647 120.570 0.153 0.000 2.226 226 I HA -0.252 4.006 4.170 0.146 0.000 0.245 226 I C 2.141 178.337 176.117 0.130 0.000 1.100 226 I CA 0.670 62.030 61.300 0.100 0.000 1.374 226 I CB -0.175 37.844 38.000 0.032 0.000 1.057 226 I HN -0.118 nan 8.210 nan 0.000 0.413 227 F N 0.991 120.977 119.950 0.061 0.000 2.102 227 F HA -0.287 4.328 4.527 0.147 0.000 0.298 227 F C 2.771 178.670 175.800 0.166 0.000 1.105 227 F CA 1.846 59.899 58.000 0.089 0.000 1.239 227 F CB -0.659 38.369 39.000 0.047 0.000 0.991 227 F HN 0.044 nan 8.300 nan 0.000 0.474 228 Q N 0.708 120.738 119.800 0.383 0.000 2.061 228 Q HA -0.214 4.214 4.340 0.146 0.000 0.204 228 Q C 2.005 178.105 176.000 0.167 0.000 0.984 228 Q CA 2.086 58.067 55.803 0.296 0.000 0.846 228 Q CB -0.388 28.488 28.738 0.230 0.000 0.902 228 Q HN 0.481 nan 8.270 nan 0.000 0.421 229 E N -0.339 119.922 120.200 0.102 0.000 2.023 229 E HA -0.195 4.243 4.350 0.146 0.000 0.196 229 E C 2.059 178.638 176.600 -0.035 0.000 1.003 229 E CA 1.577 57.994 56.400 0.029 0.000 0.809 229 E CB -0.282 29.428 29.700 0.016 0.000 0.755 229 E HN 0.411 nan 8.360 nan 0.000 0.449 230 I N 0.230 120.760 120.570 -0.068 0.000 2.264 230 I HA -0.291 3.967 4.170 0.146 0.000 0.248 230 I C 2.370 178.306 176.117 -0.302 0.000 1.111 230 I CA 1.058 62.252 61.300 -0.177 0.000 1.382 230 I CB -0.284 37.563 38.000 -0.255 0.000 1.060 230 I HN 0.196 nan 8.210 nan 0.000 0.418 231 Y N 2.067 122.035 120.300 -0.554 0.000 2.128 231 Y HA -0.319 4.319 4.550 0.146 0.000 0.284 231 Y C 2.199 177.877 175.900 -0.370 0.000 1.154 231 Y CA 1.899 59.541 58.100 -0.764 0.000 1.149 231 Y CB -0.305 37.776 38.460 -0.631 0.000 0.976 231 Y HN 0.185 nan 8.280 nan 0.000 0.505 232 D N -0.286 120.004 120.400 -0.184 0.000 2.178 232 D HA -0.121 4.607 4.640 0.146 0.000 0.202 232 D C 1.975 178.139 176.300 -0.227 0.000 0.974 232 D CA 1.345 55.237 54.000 -0.181 0.000 0.841 232 D CB -0.081 40.707 40.800 -0.021 0.000 0.953 232 D HN 0.269 nan 8.370 nan 0.000 0.478 233 K N 0.274 120.543 120.400 -0.219 0.000 2.202 233 K HA 0.048 4.456 4.320 0.146 0.000 0.201 233 K C 1.535 177.970 176.600 -0.275 0.000 1.051 233 K CA 0.944 57.113 56.287 -0.197 0.000 0.977 233 K CB 0.438 32.856 32.500 -0.137 0.000 0.792 233 K HN -0.195 nan 8.250 nan 0.000 0.469 234 K N -1.408 118.752 120.400 -0.401 0.000 2.424 234 K HA 0.146 4.554 4.320 0.146 0.000 0.198 234 K C 0.817 176.938 176.600 -0.797 0.000 1.190 234 K CA 0.653 56.570 56.287 -0.618 0.000 0.935 234 K CB 0.495 32.528 32.500 -0.780 0.000 1.087 234 K HN 0.114 nan 8.250 nan 0.000 0.524 235 Y N 0.565 120.587 120.300 -0.465 0.000 2.448 235 Y HA 0.259 4.896 4.550 0.145 0.000 0.257 235 Y C 1.989 177.593 175.900 -0.494 0.000 1.089 235 Y CA -0.376 57.488 58.100 -0.394 0.000 1.245 235 Y CB 0.457 38.643 38.460 -0.457 0.000 1.282 235 Y HN -0.151 nan 8.280 nan 0.000 0.529 236 K N 1.124 121.044 120.400 -0.800 0.000 2.020 236 K HA -0.235 4.173 4.320 0.146 0.000 0.212 236 K C 2.141 178.617 176.600 -0.206 0.000 1.050 236 K CA 2.301 58.082 56.287 -0.842 0.000 0.929 236 K CB -0.134 31.930 32.500 -0.726 0.000 0.714 236 K HN 0.393 nan 8.250 nan 0.000 0.443 237 S N 0.371 115.984 115.700 -0.144 0.000 2.382 237 S HA -0.198 4.360 4.470 0.146 0.000 0.228 237 S C 1.992 176.618 174.600 0.043 0.000 1.027 237 S CA 1.131 59.310 58.200 -0.036 0.000 0.991 237 S CB -0.378 62.788 63.200 -0.057 0.000 0.823 237 S HN 0.415 nan 8.310 nan 0.000 0.469 238 Q N 0.060 119.907 119.800 0.079 0.000 2.050 238 Q HA -0.008 4.420 4.340 0.146 0.000 0.202 238 Q C 1.889 178.005 176.000 0.194 0.000 0.980 238 Q CA 1.586 57.472 55.803 0.138 0.000 0.840 238 Q CB -0.391 28.461 28.738 0.191 0.000 0.898 238 Q HN 0.550 nan 8.270 nan 0.000 0.424 239 F N 1.392 121.394 119.950 0.086 0.000 2.095 239 F HA -0.205 4.409 4.527 0.146 0.000 0.298 239 F C 2.144 178.017 175.800 0.121 0.000 1.104 239 F CA 1.495 59.589 58.000 0.156 0.000 1.232 239 F CB -0.258 38.925 39.000 0.306 0.000 0.987 239 F HN 0.106 nan 8.300 nan 0.000 0.475 240 E N -0.399 119.966 120.200 0.275 0.000 2.110 240 E HA -0.203 4.235 4.350 0.146 0.000 0.193 240 E C 2.335 178.998 176.600 0.106 0.000 0.988 240 E CA 0.951 57.452 56.400 0.169 0.000 0.804 240 E CB -0.323 29.447 29.700 0.117 0.000 0.745 240 E HN 0.383 nan 8.360 nan 0.000 0.458 241 A N 0.818 123.689 122.820 0.084 0.000 1.969 241 A HA -0.176 4.232 4.320 0.146 0.000 0.218 241 A C 1.856 179.465 177.584 0.040 0.000 1.169 241 A CA 1.108 53.175 52.037 0.051 0.000 0.635 241 A CB -0.110 18.912 19.000 0.037 0.000 0.810 241 A HN 0.154 nan 8.150 nan 0.000 0.445 242 Q N -1.143 118.678 119.800 0.035 0.000 2.280 242 Q HA 0.073 4.501 4.340 0.146 0.000 0.201 242 Q C -0.620 175.400 176.000 0.034 0.000 0.890 242 Q CA -0.075 55.734 55.803 0.011 0.000 0.947 242 Q CB 0.155 28.865 28.738 -0.047 0.000 1.081 242 Q HN 0.731 nan 8.270 nan 0.000 0.502 243 N N 0.965 119.705 118.700 0.066 0.000 2.721 243 N HA -0.197 4.631 4.740 0.146 0.000 0.249 243 N C -0.796 174.772 175.510 0.097 0.000 1.072 243 N CA 0.915 54.016 53.050 0.085 0.000 0.710 243 N CB -1.442 37.085 38.487 0.068 0.000 0.993 243 N HN 0.460 nan 8.380 nan 0.000 0.547 244 I N -3.726 116.908 120.570 0.108 0.000 2.750 244 I HA 0.779 5.037 4.170 0.146 0.000 0.308 244 I C 0.605 176.921 176.117 0.331 0.000 1.016 244 I CA -1.234 60.146 61.300 0.133 0.000 1.098 244 I CB 1.726 39.711 38.000 -0.025 0.000 1.279 244 I HN 0.119 nan 8.210 nan 0.000 0.454 245 C N 2.141 121.637 119.300 0.327 0.000 2.562 245 C HA 0.720 5.268 4.460 0.146 0.000 0.332 245 C C -0.538 174.652 174.990 0.334 0.000 1.201 245 C CA -0.879 58.334 59.018 0.325 0.000 1.803 245 C CB 1.050 28.844 27.740 0.091 0.000 2.328 245 C HN 0.852 nan 8.230 nan 0.000 0.500 246 Y N 0.689 120.925 120.300 -0.105 0.000 2.352 246 Y HA 0.695 5.334 4.550 0.147 0.000 0.339 246 Y C -0.285 175.430 175.900 -0.309 0.000 0.992 246 Y CA -0.606 57.307 58.100 -0.311 0.000 1.100 246 Y CB 1.047 39.120 38.460 -0.645 0.000 1.192 246 Y HN 0.971 nan 8.280 nan 0.000 0.458 247 E N 4.678 124.247 120.200 -1.052 0.000 2.290 247 E HA 0.161 4.598 4.350 0.146 0.000 0.274 247 E C -1.761 174.414 176.600 -0.708 0.000 0.889 247 E CA -0.855 55.072 56.400 -0.789 0.000 0.760 247 E CB 1.009 30.537 29.700 -0.286 0.000 1.206 247 E HN 0.828 nan 8.360 nan 0.000 0.419 248 H N 4.814 123.526 119.070 -0.597 0.000 2.580 248 H HA 0.415 5.059 4.556 0.146 0.000 0.322 248 H C -0.897 174.348 175.328 -0.140 0.000 1.082 248 H CA 0.128 56.014 56.048 -0.269 0.000 1.383 248 H CB 0.725 30.398 29.762 -0.149 0.000 1.450 248 H HN 0.509 nan 8.280 nan 0.000 0.505 249 R N 4.028 124.148 120.500 -0.632 0.000 2.744 249 R HA 0.347 4.775 4.340 0.146 0.000 0.279 249 R C -0.332 175.656 176.300 -0.521 0.000 0.977 249 R CA -0.988 54.863 56.100 -0.416 0.000 0.906 249 R CB 2.271 32.394 30.300 -0.296 0.000 1.197 249 R HN 0.497 nan 8.270 nan 0.000 0.463 250 L N 2.721 123.811 121.223 -0.222 0.000 2.483 250 L HA -0.009 4.419 4.340 0.146 0.000 0.276 250 L C 1.728 178.539 176.870 -0.098 0.000 1.213 250 L CA 0.112 54.890 54.840 -0.104 0.000 0.843 250 L CB 0.265 42.314 42.059 -0.017 0.000 1.107 250 L HN 0.678 nan 8.230 nan 0.000 0.487 251 I N 1.848 122.399 120.570 -0.031 0.000 2.208 251 I HA -0.288 3.970 4.170 0.146 0.000 0.245 251 I C 2.012 178.147 176.117 0.029 0.000 1.097 251 I CA 1.879 63.201 61.300 0.038 0.000 1.363 251 I CB -0.339 37.712 38.000 0.084 0.000 1.051 251 I HN 0.848 nan 8.210 nan 0.000 0.413 252 D N -0.295 120.109 120.400 0.007 0.000 2.117 252 D HA -0.272 4.456 4.640 0.146 0.000 0.197 252 D C 1.866 178.141 176.300 -0.041 0.000 0.987 252 D CA 1.608 55.607 54.000 -0.001 0.000 0.829 252 D CB -1.089 39.710 40.800 -0.002 0.000 0.961 252 D HN 0.493 nan 8.370 nan 0.000 0.460 253 D N -0.238 120.119 120.400 -0.073 0.000 2.104 253 D HA -0.208 4.520 4.640 0.146 0.000 0.194 253 D C 1.982 178.167 176.300 -0.191 0.000 0.994 253 D CA 1.294 55.222 54.000 -0.119 0.000 0.830 253 D CB -0.289 40.436 40.800 -0.125 0.000 0.959 253 D HN 0.107 nan 8.370 nan 0.000 0.452 254 M N 0.160 119.626 119.600 -0.224 0.000 2.117 254 M HA -0.103 4.465 4.480 0.146 0.000 0.262 254 M C 2.149 178.202 176.300 -0.410 0.000 1.065 254 M CA 1.583 56.643 55.300 -0.400 0.000 1.114 254 M CB -0.508 31.870 32.600 -0.369 0.000 1.361 254 M HN 0.135 nan 8.290 nan 0.000 0.408 255 V N -1.611 118.223 119.914 -0.132 0.000 2.427 255 V HA -0.045 4.163 4.120 0.146 0.000 0.248 255 V C 2.333 178.407 176.094 -0.033 0.000 1.051 255 V CA 1.556 63.861 62.300 0.009 0.000 1.048 255 V CB -2.311 29.627 31.823 0.192 0.000 0.666 255 V HN 0.457 nan 8.190 nan 0.000 0.456 256 A N -0.218 122.561 122.820 -0.067 0.000 1.877 256 A HA -0.189 4.218 4.320 0.146 0.000 0.216 256 A C 2.262 179.778 177.584 -0.114 0.000 1.186 256 A CA 1.885 53.881 52.037 -0.068 0.000 0.620 256 A CB -0.645 18.312 19.000 -0.071 0.000 0.822 256 A HN 0.581 nan 8.150 nan 0.000 0.443 257 Q N -0.449 119.219 119.800 -0.221 0.000 2.084 257 Q HA -0.150 4.278 4.340 0.146 0.000 0.202 257 Q C 2.440 178.269 176.000 -0.284 0.000 0.978 257 Q CA 1.672 57.292 55.803 -0.305 0.000 0.844 257 Q CB -0.742 27.695 28.738 -0.502 0.000 0.898 257 Q HN 0.667 nan 8.270 nan 0.000 0.426 258 A N 0.737 123.375 122.820 -0.303 0.000 1.877 258 A HA -0.197 4.211 4.320 0.146 0.000 0.216 258 A C 2.158 179.952 177.584 0.350 0.000 1.186 258 A CA 1.776 53.777 52.037 -0.060 0.000 0.620 258 A CB -0.512 18.394 19.000 -0.158 0.000 0.822 258 A HN 0.336 nan 8.150 nan 0.000 0.443 259 M N 0.822 120.589 119.600 0.278 0.000 2.106 259 M HA -0.190 4.378 4.480 0.146 0.000 0.259 259 M C 1.850 178.225 176.300 0.125 0.000 1.068 259 M CA 2.482 57.931 55.300 0.248 0.000 1.100 259 M CB -0.371 32.270 32.600 0.070 0.000 1.351 259 M HN 0.527 nan 8.290 nan 0.000 0.404 260 K N -1.254 119.191 120.400 0.075 0.000 2.374 260 K HA 0.181 4.589 4.320 0.146 0.000 0.196 260 K C 0.725 177.366 176.600 0.068 0.000 1.023 260 K CA 0.198 56.496 56.287 0.017 0.000 1.103 260 K CB -0.141 32.339 32.500 -0.033 0.000 0.848 260 K HN 0.226 nan 8.250 nan 0.000 0.528 261 S N 1.356 117.154 115.700 0.163 0.000 2.580 261 S HA -0.020 4.537 4.470 0.146 0.000 0.266 261 S C 0.628 175.389 174.600 0.269 0.000 1.354 261 S CA -0.242 58.065 58.200 0.178 0.000 1.008 261 S CB 0.764 64.116 63.200 0.253 0.000 0.898 261 S HN 0.404 nan 8.310 nan 0.000 0.555 262 E N 1.297 121.601 120.200 0.172 0.000 2.489 262 E HA 0.235 4.673 4.350 0.146 0.000 0.193 262 E C 1.075 177.747 176.600 0.120 0.000 1.057 262 E CA 0.272 56.766 56.400 0.157 0.000 0.866 262 E CB -0.078 29.664 29.700 0.071 0.000 0.916 262 E HN 0.895 nan 8.360 nan 0.000 0.500 263 G N 0.460 109.314 108.800 0.090 0.000 2.681 263 G HA2 -0.117 3.931 3.960 0.146 0.000 0.220 263 G HA3 -0.117 3.931 3.960 0.146 0.000 0.220 263 G C 0.495 175.256 174.900 -0.232 0.000 1.353 263 G CA -0.357 44.636 45.100 -0.177 0.000 0.872 263 G HN 0.645 nan 8.290 nan 0.000 0.557 264 G N -2.114 106.282 108.800 -0.673 0.000 2.303 264 G HA2 0.414 4.462 3.960 0.146 0.000 0.260 264 G HA3 0.414 4.462 3.960 0.146 0.000 0.260 264 G C 0.084 174.464 174.900 -0.867 0.000 1.106 264 G CA 1.042 45.374 45.100 -1.281 0.000 0.900 264 G HN 2.412 nan 8.290 nan 0.000 0.495 265 F N -1.650 118.038 119.950 -0.435 0.000 2.668 265 F HA 0.830 5.445 4.527 0.147 0.000 0.309 265 F C -0.708 175.320 175.800 0.381 0.000 1.117 265 F CA -2.568 55.503 58.000 0.119 0.000 0.951 265 F CB 0.987 40.116 39.000 0.215 0.000 1.323 265 F HN -0.001 nan 8.300 nan 0.000 0.451 266 I N 2.341 123.325 120.570 0.691 0.000 2.331 266 I HA 0.148 4.406 4.170 0.146 0.000 0.292 266 I C -1.270 175.298 176.117 0.751 0.000 0.998 266 I CA -0.473 61.179 61.300 0.586 0.000 1.267 266 I CB 1.158 39.433 38.000 0.459 0.000 1.386 266 I HN 0.814 nan 8.210 nan 0.000 0.476 267 W N 7.600 129.161 121.300 0.435 0.000 2.338 267 W HA 0.659 5.408 4.660 0.147 0.000 0.315 267 W C -0.587 176.096 176.519 0.273 0.000 1.005 267 W CA -1.894 55.701 57.345 0.416 0.000 1.380 267 W CB 1.251 30.970 29.460 0.431 0.000 1.235 267 W HN 0.581 nan 8.180 nan 0.000 0.409 268 A N 5.188 128.335 122.820 0.544 0.000 2.395 268 A HA 0.498 4.906 4.320 0.146 0.000 0.286 268 A C -0.389 177.406 177.584 0.352 0.000 1.193 268 A CA 0.113 52.361 52.037 0.351 0.000 0.852 268 A CB -0.336 18.708 19.000 0.073 0.000 1.118 268 A HN 0.552 nan 8.150 nan 0.000 0.524 269 C N 3.166 122.615 119.300 0.248 0.000 2.411 269 C HA 0.446 4.994 4.460 0.146 0.000 0.330 269 C C 0.754 175.778 174.990 0.056 0.000 1.224 269 C CA -0.896 58.136 59.018 0.023 0.000 1.770 269 C CB 1.216 28.750 27.740 -0.344 0.000 2.297 269 C HN 0.920 nan 8.230 nan 0.000 0.507 270 K N 1.842 122.231 120.400 -0.017 0.000 2.336 270 K HA -0.012 4.396 4.320 0.146 0.000 0.262 270 K C 1.234 177.754 176.600 -0.135 0.000 0.992 270 K CA -0.105 56.107 56.287 -0.124 0.000 0.927 270 K CB 0.404 32.775 32.500 -0.216 0.000 0.956 270 K HN 0.598 nan 8.250 nan 0.000 0.495 271 N N 1.291 119.908 118.700 -0.139 0.000 2.036 271 N HA -0.279 4.549 4.740 0.146 0.000 0.199 271 N C 1.643 177.075 175.510 -0.130 0.000 1.036 271 N CA 1.877 54.789 53.050 -0.230 0.000 0.870 271 N CB -0.353 38.005 38.487 -0.216 0.000 1.055 271 N HN 0.597 nan 8.380 nan 0.000 0.436 272 Y N 1.506 121.826 120.300 0.033 0.000 2.114 272 Y HA -0.157 4.481 4.550 0.146 0.000 0.284 272 Y C 2.029 177.919 175.900 -0.017 0.000 1.143 272 Y CA 1.986 60.174 58.100 0.147 0.000 1.135 272 Y CB -0.469 38.057 38.460 0.111 0.000 0.980 272 Y HN 0.104 nan 8.280 nan 0.000 0.499 273 D N -0.360 120.054 120.400 0.023 0.000 2.149 273 D HA -0.176 4.552 4.640 0.146 0.000 0.198 273 D C 2.307 178.425 176.300 -0.305 0.000 0.990 273 D CA 1.534 55.461 54.000 -0.122 0.000 0.839 273 D CB -0.861 39.905 40.800 -0.056 0.000 0.948 273 D HN 0.566 nan 8.370 nan 0.000 0.460 274 G N 0.665 109.282 108.800 -0.305 0.000 2.422 274 G HA2 -0.287 3.761 3.960 0.146 0.000 0.218 274 G HA3 -0.287 3.761 3.960 0.146 0.000 0.218 274 G C 1.426 176.131 174.900 -0.325 0.000 1.146 274 G CA 1.038 45.923 45.100 -0.358 0.000 0.769 274 G HN 0.217 nan 8.290 nan 0.000 0.547 275 D N 0.316 120.524 120.400 -0.320 0.000 2.077 275 D HA -0.124 4.604 4.640 0.146 0.000 0.193 275 D C 2.701 178.840 176.300 -0.269 0.000 0.989 275 D CA 1.406 55.235 54.000 -0.285 0.000 0.831 275 D CB -0.472 40.173 40.800 -0.258 0.000 0.979 275 D HN 0.132 nan 8.370 nan 0.000 0.449 276 V N 0.620 120.317 119.914 -0.362 0.000 2.255 276 V HA -0.232 3.976 4.120 0.146 0.000 0.247 276 V C 2.542 178.530 176.094 -0.177 0.000 1.051 276 V CA 1.832 63.960 62.300 -0.286 0.000 1.018 276 V CB -0.696 30.906 31.823 -0.369 0.000 0.641 276 V HN 0.303 nan 8.190 nan 0.000 0.445 277 Q N 0.357 120.023 119.800 -0.223 0.000 2.230 277 Q HA -0.095 4.332 4.340 0.146 0.000 0.202 277 Q C 2.570 178.476 176.000 -0.157 0.000 0.963 277 Q CA 1.688 57.377 55.803 -0.189 0.000 0.866 277 Q CB -0.708 27.768 28.738 -0.436 0.000 0.931 277 Q HN 0.837 nan 8.270 nan 0.000 0.452 278 S N 0.920 116.500 115.700 -0.201 0.000 2.382 278 S HA -0.149 4.409 4.470 0.146 0.000 0.228 278 S C 1.414 175.995 174.600 -0.032 0.000 1.027 278 S CA 1.265 59.393 58.200 -0.119 0.000 0.991 278 S CB -0.092 63.024 63.200 -0.141 0.000 0.823 278 S HN 0.204 nan 8.310 nan 0.000 0.469 279 D N 1.134 121.511 120.400 -0.037 0.000 2.149 279 D HA -0.007 4.721 4.640 0.146 0.000 0.201 279 D C 2.150 178.484 176.300 0.057 0.000 0.972 279 D CA 1.181 55.186 54.000 0.009 0.000 0.835 279 D CB -0.407 40.385 40.800 -0.012 0.000 0.966 279 D HN 0.513 nan 8.370 nan 0.000 0.476 280 S N 0.209 115.949 115.700 0.065 0.000 2.356 280 S HA -0.119 4.439 4.470 0.146 0.000 0.223 280 S C 2.199 176.946 174.600 0.245 0.000 1.032 280 S CA 0.931 59.210 58.200 0.131 0.000 1.005 280 S CB -0.233 63.050 63.200 0.139 0.000 0.867 280 S HN 0.002 nan 8.310 nan 0.000 0.449 281 V N 2.299 122.368 119.914 0.259 0.000 2.295 281 V HA -0.143 4.065 4.120 0.146 0.000 0.246 281 V C 2.914 179.255 176.094 0.412 0.000 1.049 281 V CA 1.829 64.342 62.300 0.354 0.000 1.024 281 V CB -1.465 30.441 31.823 0.138 0.000 0.648 281 V HN 0.625 nan 8.190 nan 0.000 0.447 282 A N -0.494 122.471 122.820 0.241 0.000 1.892 282 A HA -0.354 4.054 4.320 0.146 0.000 0.218 282 A C 2.182 179.899 177.584 0.221 0.000 1.188 282 A CA 2.508 54.669 52.037 0.207 0.000 0.631 282 A CB -0.651 18.411 19.000 0.104 0.000 0.822 282 A HN 0.547 nan 8.150 nan 0.000 0.447 283 Q N -0.283 119.619 119.800 0.169 0.000 2.124 283 Q HA -0.020 4.408 4.340 0.146 0.000 0.202 283 Q C 1.969 178.049 176.000 0.133 0.000 0.977 283 Q CA 2.019 57.894 55.803 0.120 0.000 0.850 283 Q CB -1.049 27.734 28.738 0.074 0.000 0.901 283 Q HN 0.528 nan 8.270 nan 0.000 0.429 284 G N -0.994 107.927 108.800 0.202 0.000 2.469 284 G HA2 -0.292 3.756 3.960 0.146 0.000 0.219 284 G HA3 -0.292 3.756 3.960 0.146 0.000 0.219 284 G C 0.976 175.914 174.900 0.063 0.000 1.150 284 G CA 1.140 46.293 45.100 0.089 0.000 0.763 284 G HN 0.484 nan 8.290 nan 0.000 0.561 285 Y N 0.008 120.484 120.300 0.294 0.000 2.475 285 Y HA 0.283 4.921 4.550 0.148 0.000 0.289 285 Y C 2.392 178.348 175.900 0.093 0.000 1.121 285 Y CA 0.890 59.119 58.100 0.215 0.000 1.257 285 Y CB 0.613 39.192 38.460 0.198 0.000 1.026 285 Y HN 0.345 nan 8.280 nan 0.000 0.555 286 G N -2.096 106.827 108.800 0.205 0.000 3.859 286 G HA2 0.011 4.059 3.960 0.146 0.000 0.198 286 G HA3 0.011 4.059 3.960 0.146 0.000 0.198 286 G C -0.205 174.731 174.900 0.061 0.000 0.972 286 G CA 0.187 45.348 45.100 0.101 0.000 0.882 286 G HN 0.141 nan 8.290 nan 0.000 0.364 287 S N -0.867 114.875 115.700 0.070 0.000 2.543 287 S HA 0.492 5.050 4.470 0.146 0.000 0.274 287 S C 0.720 175.344 174.600 0.040 0.000 1.149 287 S CA -0.419 57.799 58.200 0.030 0.000 0.866 287 S CB 0.847 64.043 63.200 -0.007 0.000 1.111 287 S HN 0.382 nan 8.310 nan 0.000 0.457 288 L N 2.854 124.091 121.223 0.024 0.000 2.265 288 L HA 0.060 4.488 4.340 0.146 0.000 0.215 288 L C 2.471 179.403 176.870 0.103 0.000 1.117 288 L CA 1.550 56.424 54.840 0.056 0.000 0.782 288 L CB -0.781 41.298 42.059 0.033 0.000 0.914 288 L HN 0.891 nan 8.230 nan 0.000 0.441 289 G N -0.539 108.264 108.800 0.005 0.000 2.559 289 G HA2 -0.112 3.935 3.960 0.146 0.000 0.216 289 G HA3 -0.112 3.935 3.960 0.146 0.000 0.216 289 G C 1.008 175.931 174.900 0.039 0.000 1.126 289 G CA 0.198 45.315 45.100 0.029 0.000 0.778 289 G HN 0.145 nan 8.290 nan 0.000 0.543 290 M N 0.479 120.080 119.600 0.002 0.000 2.854 290 M HA 0.536 5.104 4.480 0.146 0.000 0.203 290 M C -0.541 175.707 176.300 -0.087 0.000 1.069 290 M CA -0.055 55.199 55.300 -0.078 0.000 0.803 290 M CB 0.418 32.983 32.600 -0.059 0.000 1.380 290 M HN 0.179 nan 8.290 nan 0.000 0.494 291 M N 1.403 120.952 119.600 -0.084 0.000 2.365 291 M HA 0.452 5.020 4.480 0.146 0.000 0.288 291 M C -1.003 175.265 176.300 -0.053 0.000 1.152 291 M CA -0.162 55.098 55.300 -0.067 0.000 0.948 291 M CB 2.389 34.983 32.600 -0.009 0.000 1.729 291 M HN 0.422 nan 8.290 nan 0.000 0.487 292 T N 0.439 114.974 114.554 -0.033 0.000 2.928 292 T HA 0.738 5.176 4.350 0.146 0.000 0.284 292 T C -0.461 174.258 174.700 0.031 0.000 1.008 292 T CA -0.716 61.409 62.100 0.041 0.000 1.057 292 T CB 1.639 70.575 68.868 0.113 0.000 1.018 292 T HN 0.633 nan 8.240 nan 0.000 0.493 293 S N 1.169 116.891 115.700 0.036 0.000 2.720 293 S HA 0.579 5.137 4.470 0.146 0.000 0.278 293 S C -1.482 173.131 174.600 0.023 0.000 1.172 293 S CA -0.663 57.545 58.200 0.013 0.000 1.019 293 S CB 0.731 63.910 63.200 -0.036 0.000 1.049 293 S HN 0.767 nan 8.310 nan 0.000 0.483 294 V N 5.397 125.340 119.914 0.049 0.000 2.569 294 V HA 0.475 4.683 4.120 0.146 0.000 0.301 294 V C -0.501 175.626 176.094 0.055 0.000 1.044 294 V CA -0.804 61.521 62.300 0.041 0.000 0.874 294 V CB 1.557 33.407 31.823 0.045 0.000 1.002 294 V HN 0.847 nan 8.190 nan 0.000 0.424 295 L N 6.799 128.023 121.223 0.001 0.000 2.385 295 L HA 0.463 4.891 4.340 0.146 0.000 0.281 295 L C -0.288 176.593 176.870 0.018 0.000 1.106 295 L CA 0.711 55.549 54.840 -0.003 0.000 0.856 295 L CB 0.122 42.157 42.059 -0.040 0.000 1.186 295 L HN 0.534 nan 8.230 nan 0.000 0.453 296 I N 5.665 126.292 120.570 0.096 0.000 2.307 296 I HA 0.211 4.469 4.170 0.146 0.000 0.289 296 I C -0.018 176.148 176.117 0.082 0.000 1.021 296 I CA -0.457 60.895 61.300 0.088 0.000 1.224 296 I CB 0.625 38.741 38.000 0.193 0.000 1.376 296 I HN 0.603 nan 8.210 nan 0.000 0.470 297 C N 7.478 126.796 119.300 0.030 0.000 2.595 297 C HA 0.155 4.703 4.460 0.146 0.000 0.384 297 C C -0.599 174.419 174.990 0.048 0.000 1.289 297 C CA -0.625 58.412 59.018 0.033 0.000 2.372 297 C CB 0.200 27.945 27.740 0.009 0.000 2.593 297 C HN 0.591 nan 8.230 nan 0.000 0.639 298 P HA -0.081 nan 4.420 nan 0.000 0.225 298 P C 0.859 178.172 177.300 0.022 0.000 1.148 298 P CA 1.177 64.301 63.100 0.041 0.000 0.779 298 P CB -0.116 31.600 31.700 0.026 0.000 0.780 299 D N -0.988 119.423 120.400 0.018 0.000 2.371 299 D HA -0.013 4.715 4.640 0.146 0.000 0.221 299 D C 1.466 177.782 176.300 0.025 0.000 0.986 299 D CA 0.891 54.898 54.000 0.013 0.000 0.899 299 D CB -1.249 39.556 40.800 0.009 0.000 0.902 299 D HN 0.173 nan 8.370 nan 0.000 0.530 300 G N 0.447 109.269 108.800 0.038 0.000 2.179 300 G HA2 -0.376 3.672 3.960 0.146 0.000 0.257 300 G HA3 -0.376 3.672 3.960 0.146 0.000 0.257 300 G C 1.014 175.966 174.900 0.086 0.000 1.010 300 G CA 0.923 46.055 45.100 0.052 0.000 0.736 300 G HN 0.472 nan 8.290 nan 0.000 0.513 301 K N -1.442 119.016 120.400 0.097 0.000 2.550 301 K HA 0.238 4.646 4.320 0.146 0.000 0.205 301 K C 0.812 177.563 176.600 0.252 0.000 1.429 301 K CA 1.072 57.459 56.287 0.167 0.000 0.997 301 K CB 0.693 33.245 32.500 0.087 0.000 1.328 301 K HN 0.234 nan 8.250 nan 0.000 0.546 302 T N 1.440 116.052 114.554 0.096 0.000 2.795 302 T HA 0.544 4.981 4.350 0.146 0.000 0.282 302 T C -0.826 173.834 174.700 -0.067 0.000 0.980 302 T CA -0.655 61.473 62.100 0.047 0.000 1.012 302 T CB 1.436 70.314 68.868 0.017 0.000 0.936 302 T HN 0.019 nan 8.240 nan 0.000 0.457 303 V N 0.770 120.609 119.914 -0.125 0.000 2.876 303 V HA 0.778 4.986 4.120 0.146 0.000 0.312 303 V C -0.965 175.082 176.094 -0.078 0.000 1.085 303 V CA -0.963 61.231 62.300 -0.176 0.000 0.945 303 V CB 2.281 33.861 31.823 -0.404 0.000 1.017 303 V HN 0.879 nan 8.190 nan 0.000 0.428 304 E N 2.695 122.857 120.200 -0.063 0.000 2.218 304 E HA 0.728 5.166 4.350 0.146 0.000 0.263 304 E C -0.723 175.850 176.600 -0.045 0.000 0.879 304 E CA -0.691 55.679 56.400 -0.050 0.000 0.762 304 E CB 1.940 31.607 29.700 -0.055 0.000 1.166 304 E HN 1.262 nan 8.360 nan 0.000 0.415 305 A N 4.407 127.205 122.820 -0.037 0.000 2.312 305 A HA 0.636 5.044 4.320 0.146 0.000 0.326 305 A C -0.516 177.060 177.584 -0.013 0.000 1.172 305 A CA -0.452 51.575 52.037 -0.015 0.000 0.821 305 A CB 0.828 19.829 19.000 0.002 0.000 1.166 305 A HN 0.782 nan 8.150 nan 0.000 0.493 306 E N 0.437 120.637 120.200 -0.000 0.000 2.423 306 E HA 0.656 5.094 4.350 0.146 0.000 0.280 306 E C -0.676 175.910 176.600 -0.022 0.000 1.030 306 E CA -0.948 55.441 56.400 -0.020 0.000 0.812 306 E CB 1.402 31.051 29.700 -0.084 0.000 1.313 306 E HN 0.920 nan 8.360 nan 0.000 0.456 307 A N 0.590 123.360 122.820 -0.084 0.000 2.371 307 A HA 0.590 4.998 4.320 0.146 0.000 0.257 307 A C 0.895 178.306 177.584 -0.287 0.000 1.089 307 A CA 0.222 52.113 52.037 -0.243 0.000 0.794 307 A CB 0.738 19.383 19.000 -0.592 0.000 1.029 307 A HN 0.817 nan 8.150 nan 0.000 0.488 308 A N 1.435 124.125 122.820 -0.216 0.000 2.067 308 A HA 0.173 4.581 4.320 0.146 0.000 0.217 308 A C 1.019 178.531 177.584 -0.120 0.000 1.156 308 A CA 1.424 53.378 52.037 -0.138 0.000 0.683 308 A CB -0.917 18.041 19.000 -0.070 0.000 0.808 308 A HN 1.102 nan 8.150 nan 0.000 0.455 309 H N -2.186 116.869 119.070 -0.024 0.000 2.581 309 H HA 0.623 5.268 4.556 0.148 0.000 0.369 309 H C 0.907 176.212 175.328 -0.037 0.000 1.351 309 H CA -0.552 55.477 56.048 -0.032 0.000 1.434 309 H CB -0.071 29.673 29.762 -0.030 0.000 1.558 309 H HN 0.105 nan 8.280 nan 0.000 0.608 310 G N -1.266 107.648 108.800 0.190 0.000 2.531 310 G HA2 0.213 4.261 3.960 0.146 0.000 0.253 310 G HA3 0.213 4.261 3.960 0.146 0.000 0.253 310 G C 0.772 175.768 174.900 0.159 0.000 1.439 310 G CA -0.183 44.979 45.100 0.103 0.000 1.056 310 G HN 0.936 nan 8.290 nan 0.000 0.555 311 T N -2.683 111.900 114.554 0.048 0.000 3.148 311 T HA 0.109 4.547 4.350 0.146 0.000 0.253 311 T C 0.855 175.560 174.700 0.007 0.000 1.134 311 T CA 0.611 62.717 62.100 0.010 0.000 1.051 311 T CB -0.361 68.473 68.868 -0.055 0.000 0.959 311 T HN 1.379 nan 8.240 nan 0.000 0.525 312 V N 1.101 121.010 119.914 -0.007 0.000 5.961 312 V HA -0.282 3.926 4.120 0.146 0.000 0.311 312 V C 1.649 177.763 176.094 0.034 0.000 0.552 312 V CA 0.784 63.030 62.300 -0.090 0.000 0.641 312 V CB -3.553 28.119 31.823 -0.253 0.000 0.286 312 V HN 0.644 nan 8.190 nan 0.000 0.939 313 T N 0.033 114.632 114.554 0.074 0.000 2.649 313 T HA -0.301 4.137 4.350 0.146 0.000 0.268 313 T C 1.916 176.752 174.700 0.226 0.000 1.036 313 T CA 2.511 64.710 62.100 0.166 0.000 1.157 313 T CB -0.191 68.755 68.868 0.131 0.000 0.861 313 T HN 0.759 nan 8.240 nan 0.000 0.445 314 R N 0.012 120.617 120.500 0.175 0.000 2.091 314 R HA -0.083 4.345 4.340 0.146 0.000 0.238 314 R C 2.422 178.901 176.300 0.299 0.000 1.136 314 R CA 1.565 57.792 56.100 0.212 0.000 0.959 314 R CB -0.433 29.983 30.300 0.194 0.000 0.856 314 R HN 0.665 nan 8.270 nan 0.000 0.437 315 H N -1.602 117.535 119.070 0.112 0.000 2.389 315 H HA -0.153 4.491 4.556 0.147 0.000 0.299 315 H C 1.812 177.257 175.328 0.194 0.000 1.081 315 H CA 1.137 57.258 56.048 0.122 0.000 1.345 315 H CB -0.029 29.787 29.762 0.091 0.000 1.393 315 H HN 0.220 nan 8.280 nan 0.000 0.520 316 Y N 2.220 122.655 120.300 0.224 0.000 2.224 316 Y HA -0.204 4.434 4.550 0.147 0.000 0.289 316 Y C 2.323 178.352 175.900 0.214 0.000 1.146 316 Y CA 1.045 59.264 58.100 0.198 0.000 1.182 316 Y CB -0.019 38.528 38.460 0.144 0.000 0.983 316 Y HN -0.047 nan 8.280 nan 0.000 0.524 317 R N -0.111 120.484 120.500 0.159 0.000 2.073 317 R HA -0.190 4.238 4.340 0.146 0.000 0.234 317 R C 2.363 178.668 176.300 0.009 0.000 1.134 317 R CA 1.860 57.985 56.100 0.042 0.000 0.952 317 R CB -1.093 29.260 30.300 0.088 0.000 0.850 317 R HN 0.467 nan 8.270 nan 0.000 0.433 318 M N -0.700 118.938 119.600 0.062 0.000 2.082 318 M HA -0.248 4.320 4.480 0.146 0.000 0.258 318 M C 2.172 178.496 176.300 0.041 0.000 1.069 318 M CA 1.801 57.127 55.300 0.042 0.000 1.102 318 M CB -0.502 32.124 32.600 0.043 0.000 1.336 318 M HN 0.063 nan 8.290 nan 0.000 0.404 319 Y N 0.963 121.231 120.300 -0.054 0.000 2.181 319 Y HA -0.266 4.373 4.550 0.148 0.000 0.288 319 Y C 2.330 178.143 175.900 -0.145 0.000 1.146 319 Y CA 1.815 59.873 58.100 -0.070 0.000 1.164 319 Y CB -0.245 38.198 38.460 -0.029 0.000 0.982 319 Y HN 0.258 nan 8.280 nan 0.000 0.515 320 Q N -0.133 119.559 119.800 -0.179 0.000 2.291 320 Q HA -0.161 4.267 4.340 0.146 0.000 0.206 320 Q C 1.065 176.963 176.000 -0.170 0.000 0.976 320 Q CA 1.431 57.094 55.803 -0.233 0.000 0.875 320 Q CB -0.055 28.523 28.738 -0.267 0.000 0.927 320 Q HN 0.462 nan 8.270 nan 0.000 0.450 321 K N -1.028 119.293 120.400 -0.131 0.000 2.514 321 K HA 0.189 4.596 4.320 0.146 0.000 0.207 321 K C 0.555 177.094 176.600 -0.102 0.000 1.035 321 K CA 0.339 56.568 56.287 -0.096 0.000 1.113 321 K CB 1.113 33.578 32.500 -0.057 0.000 0.846 321 K HN 0.235 nan 8.250 nan 0.000 0.491 322 G N 1.775 110.481 108.800 -0.157 0.000 2.175 322 G HA2 -0.348 3.700 3.960 0.146 0.000 0.265 322 G HA3 -0.348 3.700 3.960 0.146 0.000 0.265 322 G C -0.133 174.719 174.900 -0.080 0.000 0.979 322 G CA 0.167 45.178 45.100 -0.148 0.000 0.663 322 G HN 0.437 nan 8.290 nan 0.000 0.533 323 Q N 0.663 120.434 119.800 -0.048 0.000 2.271 323 Q HA 0.312 4.740 4.340 0.146 0.000 0.273 323 Q C 0.595 176.608 176.000 0.021 0.000 1.051 323 Q CA -0.051 55.745 55.803 -0.011 0.000 0.901 323 Q CB 0.789 29.524 28.738 -0.005 0.000 1.174 323 Q HN 0.624 nan 8.270 nan 0.000 0.385 324 E N 2.426 122.649 120.200 0.038 0.000 2.502 324 E HA -0.054 4.384 4.350 0.146 0.000 0.261 324 E C -0.532 176.131 176.600 0.106 0.000 0.974 324 E CA 0.147 56.600 56.400 0.088 0.000 0.936 324 E CB 0.622 30.377 29.700 0.092 0.000 0.926 324 E HN 0.586 nan 8.360 nan 0.000 0.459 325 T N 0.827 115.477 114.554 0.161 0.000 2.940 325 T HA 0.415 4.853 4.350 0.146 0.000 0.288 325 T C -0.124 174.660 174.700 0.140 0.000 1.033 325 T CA -0.908 61.263 62.100 0.118 0.000 1.033 325 T CB 1.756 70.735 68.868 0.185 0.000 1.079 325 T HN 0.201 nan 8.240 nan 0.000 0.496 326 S N 1.326 117.058 115.700 0.053 0.000 2.204 326 S HA 0.406 4.964 4.470 0.146 0.000 0.147 326 S C -0.501 174.140 174.600 0.068 0.000 1.711 326 S CA -0.609 57.631 58.200 0.066 0.000 1.274 326 S CB -0.279 62.891 63.200 -0.050 0.000 1.257 326 S HN 0.861 nan 8.310 nan 0.000 0.404 327 T N 3.300 117.956 114.554 0.170 0.000 2.806 327 T HA 0.283 4.721 4.350 0.146 0.000 0.290 327 T C 0.166 174.917 174.700 0.086 0.000 0.966 327 T CA -0.472 61.742 62.100 0.190 0.000 1.060 327 T CB 0.605 69.603 68.868 0.216 0.000 0.927 327 T HN 0.463 nan 8.240 nan 0.000 0.485 328 N N 4.365 123.068 118.700 0.005 0.000 2.431 328 N HA 0.104 4.932 4.740 0.146 0.000 0.265 328 N C -1.459 174.111 175.510 0.101 0.000 1.184 328 N CA -1.887 51.161 53.050 -0.003 0.000 0.943 328 N CB 1.141 39.590 38.487 -0.064 0.000 1.080 328 N HN 0.321 nan 8.380 nan 0.000 0.477 329 P HA 0.067 nan 4.420 nan 0.000 0.261 329 P C 1.398 178.872 177.300 0.289 0.000 1.268 329 P CA -0.065 63.197 63.100 0.270 0.000 0.833 329 P CB 0.583 32.451 31.700 0.279 0.000 1.231 330 I N 1.410 122.138 120.570 0.262 0.000 2.127 330 I HA -0.222 4.036 4.170 0.146 0.000 0.241 330 I C 2.527 178.768 176.117 0.207 0.000 1.075 330 I CA 1.478 62.913 61.300 0.225 0.000 1.334 330 I CB -1.956 36.093 38.000 0.080 0.000 1.040 330 I HN -0.036 nan 8.210 nan 0.000 0.405 331 A N 0.458 123.381 122.820 0.172 0.000 1.892 331 A HA -0.229 4.179 4.320 0.146 0.000 0.218 331 A C 2.592 180.340 177.584 0.272 0.000 1.188 331 A CA 2.509 54.652 52.037 0.177 0.000 0.631 331 A CB -0.943 18.187 19.000 0.216 0.000 0.822 331 A HN 0.471 nan 8.150 nan 0.000 0.447 332 S N -0.286 115.624 115.700 0.351 0.000 2.368 332 S HA -0.098 4.460 4.470 0.146 0.000 0.225 332 S C 1.795 176.663 174.600 0.447 0.000 1.030 332 S CA 1.434 59.900 58.200 0.443 0.000 0.999 332 S CB -0.496 63.011 63.200 0.511 0.000 0.844 332 S HN 0.540 nan 8.310 nan 0.000 0.459 333 I N 0.394 121.191 120.570 0.379 0.000 2.226 333 I HA -0.174 4.084 4.170 0.146 0.000 0.245 333 I C 1.812 178.149 176.117 0.366 0.000 1.100 333 I CA 1.262 62.759 61.300 0.329 0.000 1.374 333 I CB -0.342 37.814 38.000 0.259 0.000 1.057 333 I HN 0.190 nan 8.210 nan 0.000 0.413 334 F N 0.949 120.984 119.950 0.140 0.000 2.365 334 F HA -0.124 4.492 4.527 0.149 0.000 0.300 334 F C 2.508 178.370 175.800 0.103 0.000 1.090 334 F CA 0.887 58.946 58.000 0.099 0.000 1.408 334 F CB -0.944 38.097 39.000 0.068 0.000 1.060 334 F HN 0.003 nan 8.300 nan 0.000 0.534 335 A N -0.542 122.452 122.820 0.290 0.000 1.883 335 A HA -0.228 4.179 4.320 0.146 0.000 0.217 335 A C 2.061 179.666 177.584 0.036 0.000 1.186 335 A CA 1.760 53.884 52.037 0.146 0.000 0.624 335 A CB -1.398 17.714 19.000 0.187 0.000 0.822 335 A HN 0.499 nan 8.150 nan 0.000 0.444 336 W N 0.805 122.122 121.300 0.028 0.000 2.355 336 W HA -0.175 4.572 4.660 0.144 0.000 0.309 336 W C 3.105 179.615 176.519 -0.014 0.000 1.206 336 W CA 2.231 59.558 57.345 -0.030 0.000 1.284 336 W CB -0.557 28.828 29.460 -0.126 0.000 1.145 336 W HN 0.480 nan 8.180 nan 0.000 0.502 337 S N 0.210 115.996 115.700 0.143 0.000 2.368 337 S HA -0.157 4.401 4.470 0.146 0.000 0.225 337 S C 1.964 176.551 174.600 -0.023 0.000 1.030 337 S CA 0.935 59.110 58.200 -0.042 0.000 0.999 337 S CB -0.440 62.546 63.200 -0.356 0.000 0.844 337 S HN 0.089 nan 8.310 nan 0.000 0.459 338 R N 1.471 121.974 120.500 0.005 0.000 2.092 338 R HA 0.103 4.530 4.340 0.146 0.000 0.231 338 R C 2.667 179.006 176.300 0.065 0.000 1.119 338 R CA 1.395 57.516 56.100 0.034 0.000 0.970 338 R CB -1.747 28.592 30.300 0.066 0.000 0.864 338 R HN 0.611 nan 8.270 nan 0.000 0.440 339 G N 0.853 109.689 108.800 0.060 0.000 2.404 339 G HA2 -0.169 3.879 3.960 0.146 0.000 0.215 339 G HA3 -0.169 3.879 3.960 0.146 0.000 0.215 339 G C 1.615 176.585 174.900 0.117 0.000 1.174 339 G CA 0.204 45.343 45.100 0.065 0.000 0.780 339 G HN 0.190 nan 8.290 nan 0.000 0.537 340 L N 0.739 122.044 121.223 0.137 0.000 2.083 340 L HA -0.042 4.385 4.340 0.146 0.000 0.209 340 L C 3.373 180.318 176.870 0.125 0.000 1.083 340 L CA 0.909 55.845 54.840 0.161 0.000 0.752 340 L CB -0.384 41.824 42.059 0.249 0.000 0.899 340 L HN 0.308 nan 8.230 nan 0.000 0.433 341 A N -0.591 122.288 122.820 0.099 0.000 1.933 341 A HA -0.278 4.130 4.320 0.146 0.000 0.218 341 A C 2.111 179.746 177.584 0.085 0.000 1.175 341 A CA 1.827 53.906 52.037 0.069 0.000 0.628 341 A CB -0.719 18.298 19.000 0.029 0.000 0.814 341 A HN 0.471 nan 8.150 nan 0.000 0.444 342 H N -0.346 118.738 119.070 0.024 0.000 2.357 342 H HA -0.083 4.563 4.556 0.150 0.000 0.301 342 H C 2.200 177.547 175.328 0.032 0.000 1.082 342 H CA 1.975 58.036 56.048 0.022 0.000 1.342 342 H CB -0.098 29.677 29.762 0.021 0.000 1.389 342 H HN 0.390 nan 8.280 nan 0.000 0.511 343 R N 0.695 121.209 120.500 0.022 0.000 2.096 343 R HA -0.119 4.309 4.340 0.146 0.000 0.240 343 R C 2.360 178.636 176.300 -0.040 0.000 1.139 343 R CA 1.810 57.903 56.100 -0.013 0.000 0.952 343 R CB -1.033 29.304 30.300 0.062 0.000 0.854 343 R HN 0.390 nan 8.270 nan 0.000 0.436 344 A N 0.679 123.498 122.820 -0.001 0.000 1.908 344 A HA -0.215 4.193 4.320 0.146 0.000 0.218 344 A C 2.179 179.743 177.584 -0.034 0.000 1.181 344 A CA 1.866 53.906 52.037 0.005 0.000 0.627 344 A CB -0.665 18.361 19.000 0.043 0.000 0.818 344 A HN 0.472 nan 8.150 nan 0.000 0.445 345 K N -0.331 120.026 120.400 -0.072 0.000 2.057 345 K HA -0.054 4.354 4.320 0.146 0.000 0.207 345 K C 1.850 178.376 176.600 -0.124 0.000 1.049 345 K CA 1.357 57.590 56.287 -0.089 0.000 0.931 345 K CB -0.308 32.138 32.500 -0.089 0.000 0.714 345 K HN 0.482 nan 8.250 nan 0.000 0.440 346 L N 0.781 121.878 121.223 -0.211 0.000 2.191 346 L HA -0.168 4.260 4.340 0.146 0.000 0.212 346 L C 1.030 177.853 176.870 -0.077 0.000 1.103 346 L CA 0.992 55.733 54.840 -0.165 0.000 0.769 346 L CB -0.155 41.779 42.059 -0.209 0.000 0.908 346 L HN 0.200 nan 8.230 nan 0.000 0.438 347 D N -1.078 119.287 120.400 -0.058 0.000 2.398 347 D HA 0.024 4.752 4.640 0.146 0.000 0.210 347 D C 0.113 176.402 176.300 -0.017 0.000 1.094 347 D CA 0.009 53.993 54.000 -0.026 0.000 0.839 347 D CB -0.005 40.788 40.800 -0.013 0.000 0.963 347 D HN 0.197 nan 8.370 nan 0.000 0.506 348 N N 1.853 120.540 118.700 -0.022 0.000 2.714 348 N HA -0.213 4.615 4.740 0.146 0.000 0.252 348 N C -0.298 175.213 175.510 0.000 0.000 1.014 348 N CA 0.273 53.317 53.050 -0.010 0.000 0.735 348 N CB -1.494 36.988 38.487 -0.009 0.000 0.924 348 N HN 0.185 nan 8.380 nan 0.000 0.540 349 N N 1.269 119.972 118.700 0.005 0.000 2.719 349 N HA 0.130 4.958 4.740 0.146 0.000 0.243 349 N C 0.959 176.491 175.510 0.038 0.000 1.104 349 N CA 0.000 53.060 53.050 0.017 0.000 0.981 349 N CB 0.459 38.956 38.487 0.018 0.000 1.290 349 N HN 0.111 nan 8.380 nan 0.000 0.513 350 T N 1.724 116.299 114.554 0.035 0.000 2.665 350 T HA -0.182 4.256 4.350 0.146 0.000 0.268 350 T C 1.347 176.103 174.700 0.094 0.000 1.035 350 T CA 1.427 63.560 62.100 0.054 0.000 1.151 350 T CB 0.032 68.917 68.868 0.028 0.000 0.862 350 T HN 0.562 nan 8.240 nan 0.000 0.438 351 E N 0.351 120.592 120.200 0.068 0.000 2.110 351 E HA -0.077 4.361 4.350 0.146 0.000 0.193 351 E C 2.130 178.837 176.600 0.179 0.000 0.988 351 E CA 0.706 57.165 56.400 0.097 0.000 0.804 351 E CB -0.220 29.501 29.700 0.036 0.000 0.745 351 E HN 0.215 nan 8.360 nan 0.000 0.458 352 L N 0.695 121.995 121.223 0.128 0.000 2.056 352 L HA -0.111 4.317 4.340 0.146 0.000 0.207 352 L C 2.152 179.142 176.870 0.199 0.000 1.078 352 L CA 1.603 56.538 54.840 0.157 0.000 0.749 352 L CB -0.437 41.675 42.059 0.088 0.000 0.901 352 L HN -0.081 nan 8.230 nan 0.000 0.433 353 S N -0.564 115.220 115.700 0.138 0.000 2.365 353 S HA -0.261 4.297 4.470 0.146 0.000 0.225 353 S C 1.847 176.514 174.600 0.111 0.000 1.039 353 S CA 1.925 60.186 58.200 0.103 0.000 1.033 353 S CB -0.740 62.506 63.200 0.077 0.000 0.887 353 S HN 0.553 nan 8.310 nan 0.000 0.447 354 F N 1.282 121.254 119.950 0.037 0.000 2.095 354 F HA -0.150 4.463 4.527 0.143 0.000 0.298 354 F C 1.939 177.748 175.800 0.015 0.000 1.104 354 F CA 1.548 59.558 58.000 0.016 0.000 1.232 354 F CB -0.455 38.557 39.000 0.021 0.000 0.987 354 F HN 0.245 nan 8.300 nan 0.000 0.475 355 F N 0.782 120.796 119.950 0.108 0.000 2.134 355 F HA -0.127 4.489 4.527 0.147 0.000 0.299 355 F C 2.261 177.985 175.800 -0.127 0.000 1.097 355 F CA 1.612 59.606 58.000 -0.010 0.000 1.264 355 F CB -0.938 38.084 39.000 0.036 0.000 1.001 355 F HN -0.012 nan 8.300 nan 0.000 0.479 356 A N 0.060 122.832 122.820 -0.079 0.000 1.902 356 A HA -0.226 4.181 4.320 0.146 0.000 0.217 356 A C 2.145 179.513 177.584 -0.361 0.000 1.181 356 A CA 1.972 53.886 52.037 -0.206 0.000 0.623 356 A CB -0.783 18.208 19.000 -0.015 0.000 0.818 356 A HN 0.414 nan 8.150 nan 0.000 0.443 357 K N -0.014 120.191 120.400 -0.325 0.000 2.097 357 K HA 0.088 4.496 4.320 0.146 0.000 0.205 357 K C 1.985 178.318 176.600 -0.446 0.000 1.050 357 K CA 1.420 57.495 56.287 -0.354 0.000 0.938 357 K CB -0.474 31.844 32.500 -0.304 0.000 0.718 357 K HN 0.311 nan 8.250 nan 0.000 0.442 358 A N 0.605 123.077 122.820 -0.580 0.000 1.933 358 A HA -0.120 4.288 4.320 0.146 0.000 0.218 358 A C 2.034 179.313 177.584 -0.508 0.000 1.175 358 A CA 1.499 53.198 52.037 -0.563 0.000 0.628 358 A CB -0.686 17.953 19.000 -0.602 0.000 0.814 358 A HN 0.359 nan 8.150 nan 0.000 0.444 359 L N 0.259 121.089 121.223 -0.655 0.000 2.046 359 L HA -0.157 4.271 4.340 0.146 0.000 0.208 359 L C 2.175 178.791 176.870 -0.424 0.000 1.077 359 L CA 2.383 56.864 54.840 -0.597 0.000 0.747 359 L CB -0.750 40.873 42.059 -0.726 0.000 0.896 359 L HN 0.532 nan 8.230 nan 0.000 0.432 360 E N -0.744 119.157 120.200 -0.497 0.000 2.072 360 E HA -0.205 4.232 4.350 0.146 0.000 0.191 360 E C 1.780 178.310 176.600 -0.117 0.000 0.985 360 E CA 1.233 57.345 56.400 -0.480 0.000 0.801 360 E CB -0.163 29.153 29.700 -0.640 0.000 0.750 360 E HN 0.533 nan 8.360 nan 0.000 0.452 361 D N 0.524 120.822 120.400 -0.171 0.000 2.117 361 D HA -0.127 4.601 4.640 0.146 0.000 0.197 361 D C 2.083 178.343 176.300 -0.067 0.000 0.987 361 D CA 0.687 54.626 54.000 -0.100 0.000 0.829 361 D CB -0.255 40.449 40.800 -0.159 0.000 0.961 361 D HN -0.006 nan 8.370 nan 0.000 0.460 362 V N 0.636 120.477 119.914 -0.122 0.000 2.343 362 V HA -0.288 3.919 4.120 0.146 0.000 0.247 362 V C 2.685 178.763 176.094 -0.028 0.000 1.051 362 V CA 1.327 63.566 62.300 -0.101 0.000 1.036 362 V CB -0.471 31.249 31.823 -0.171 0.000 0.654 362 V HN 0.304 nan 8.190 nan 0.000 0.451 363 C N -0.053 119.265 119.300 0.029 0.000 2.393 363 C HA -0.186 4.362 4.460 0.146 0.000 0.276 363 C C 2.569 177.669 174.990 0.183 0.000 1.215 363 C CA 0.848 59.960 59.018 0.156 0.000 1.743 363 C CB -1.038 26.918 27.740 0.360 0.000 2.044 363 C HN 0.486 nan 8.230 nan 0.000 0.464 364 I N 0.944 121.614 120.570 0.167 0.000 2.252 364 I HA -0.132 4.126 4.170 0.146 0.000 0.245 364 I C 2.439 178.624 176.117 0.113 0.000 1.102 364 I CA 1.592 62.974 61.300 0.136 0.000 1.385 364 I CB -1.698 36.373 38.000 0.119 0.000 1.064 364 I HN 0.500 nan 8.210 nan 0.000 0.414 365 E N 0.525 120.774 120.200 0.081 0.000 2.077 365 E HA -0.176 4.262 4.350 0.146 0.000 0.193 365 E C 2.137 178.810 176.600 0.121 0.000 0.989 365 E CA 1.958 58.403 56.400 0.075 0.000 0.800 365 E CB -0.115 29.604 29.700 0.032 0.000 0.746 365 E HN 0.432 nan 8.360 nan 0.000 0.452 366 T N 1.056 115.686 114.554 0.126 0.000 2.708 366 T HA -0.121 4.317 4.350 0.146 0.000 0.266 366 T C 1.957 176.862 174.700 0.342 0.000 1.037 366 T CA 0.955 63.172 62.100 0.195 0.000 1.146 366 T CB -0.169 68.746 68.868 0.078 0.000 0.865 366 T HN 0.096 nan 8.240 nan 0.000 0.435 367 I N 0.840 121.589 120.570 0.297 0.000 2.202 367 I HA -0.130 4.128 4.170 0.146 0.000 0.242 367 I C 2.595 178.813 176.117 0.169 0.000 1.091 367 I CA 1.350 62.804 61.300 0.256 0.000 1.368 367 I CB -0.343 37.775 38.000 0.196 0.000 1.058 367 I HN 0.266 nan 8.210 nan 0.000 0.410 368 E N 0.737 121.021 120.200 0.140 0.000 2.204 368 E HA -0.164 4.273 4.350 0.146 0.000 0.195 368 E C 2.111 178.768 176.600 0.095 0.000 0.990 368 E CA 1.008 57.467 56.400 0.098 0.000 0.821 368 E CB -0.103 29.646 29.700 0.081 0.000 0.750 368 E HN 0.507 nan 8.360 nan 0.000 0.477 369 A N -0.022 122.889 122.820 0.151 0.000 2.206 369 A HA 0.192 4.599 4.320 0.146 0.000 0.211 369 A C 1.669 179.262 177.584 0.015 0.000 1.158 369 A CA 0.922 53.055 52.037 0.160 0.000 0.761 369 A CB -0.131 19.062 19.000 0.322 0.000 0.801 369 A HN 0.336 nan 8.150 nan 0.000 0.473 370 G N -2.325 106.474 108.800 -0.002 0.000 2.148 370 G HA2 -0.179 3.869 3.960 0.146 0.000 0.203 370 G HA3 -0.179 3.869 3.960 0.146 0.000 0.203 370 G C -0.180 174.557 174.900 -0.272 0.000 0.993 370 G CA -0.140 44.857 45.100 -0.173 0.000 0.661 370 G HN 0.335 nan 8.290 nan 0.000 0.518 371 F N 1.496 121.530 119.950 0.140 0.000 2.388 371 F HA 0.815 5.430 4.527 0.147 0.000 0.358 371 F C 0.741 176.712 175.800 0.286 0.000 1.122 371 F CA -0.522 57.606 58.000 0.212 0.000 1.056 371 F CB 1.316 40.455 39.000 0.231 0.000 1.155 371 F HN 0.294 nan 8.300 nan 0.000 0.461 372 M N 0.518 120.266 119.600 0.247 0.000 2.773 372 M HA 0.606 5.174 4.480 0.146 0.000 0.270 372 M C -0.967 175.170 176.300 -0.272 0.000 1.238 372 M CA -0.901 54.297 55.300 -0.170 0.000 0.832 372 M CB 2.150 34.703 32.600 -0.079 0.000 1.672 372 M HN 0.392 nan 8.290 nan 0.000 0.480 373 T N -1.635 112.594 114.554 -0.542 0.000 2.816 373 T HA 0.301 4.739 4.350 0.146 0.000 0.282 373 T C 0.763 175.333 174.700 -0.216 0.000 0.993 373 T CA -0.506 61.417 62.100 -0.295 0.000 0.994 373 T CB 1.686 70.353 68.868 -0.334 0.000 1.025 373 T HN 0.930 nan 8.240 nan 0.000 0.529 374 K N 0.633 120.797 120.400 -0.394 0.000 2.103 374 K HA -0.204 4.204 4.320 0.146 0.000 0.207 374 K C 1.924 178.341 176.600 -0.306 0.000 1.048 374 K CA 1.980 57.870 56.287 -0.663 0.000 0.930 374 K CB -0.408 31.424 32.500 -1.113 0.000 0.716 374 K HN 0.818 nan 8.250 nan 0.000 0.444 375 D N 1.002 121.277 120.400 -0.208 0.000 2.116 375 D HA -0.249 4.479 4.640 0.146 0.000 0.193 375 D C 2.018 178.263 176.300 -0.092 0.000 0.998 375 D CA 1.410 55.340 54.000 -0.118 0.000 0.836 375 D CB -0.600 40.152 40.800 -0.079 0.000 0.951 375 D HN 0.334 nan 8.370 nan 0.000 0.449 376 L N 0.553 121.715 121.223 -0.102 0.000 2.072 376 L HA -0.012 4.416 4.340 0.146 0.000 0.205 376 L C 3.021 179.866 176.870 -0.042 0.000 1.079 376 L CA 1.009 55.810 54.840 -0.064 0.000 0.752 376 L CB -0.565 41.449 42.059 -0.075 0.000 0.906 376 L HN 0.060 nan 8.230 nan 0.000 0.436 377 A N 0.438 123.233 122.820 -0.042 0.000 1.908 377 A HA -0.227 4.181 4.320 0.146 0.000 0.218 377 A C 2.543 180.123 177.584 -0.006 0.000 1.181 377 A CA 1.889 53.929 52.037 0.006 0.000 0.627 377 A CB -0.742 18.311 19.000 0.087 0.000 0.818 377 A HN 0.404 nan 8.150 nan 0.000 0.445 378 A N -1.098 121.698 122.820 -0.039 0.000 1.978 378 A HA -0.180 4.228 4.320 0.146 0.000 0.220 378 A C 2.273 179.843 177.584 -0.023 0.000 1.170 378 A CA 1.693 53.709 52.037 -0.034 0.000 0.636 378 A CB -1.269 17.697 19.000 -0.055 0.000 0.810 378 A HN 0.623 nan 8.150 nan 0.000 0.448 379 C N -0.814 118.472 119.300 -0.022 0.000 2.429 379 C HA -0.066 4.482 4.460 0.146 0.000 0.277 379 C C 2.549 177.534 174.990 -0.009 0.000 1.262 379 C CA 0.978 59.988 59.018 -0.013 0.000 1.733 379 C CB -1.254 26.484 27.740 -0.004 0.000 2.010 379 C HN 0.637 nan 8.230 nan 0.000 0.483 380 I N 0.359 120.926 120.570 -0.005 0.000 2.277 380 I HA -0.118 4.140 4.170 0.146 0.000 0.243 380 I C 2.370 178.485 176.117 -0.003 0.000 1.094 380 I CA 1.309 62.608 61.300 -0.002 0.000 1.393 380 I CB -0.364 37.636 38.000 0.001 0.000 1.078 380 I HN 0.242 nan 8.210 nan 0.000 0.417 381 K N 0.823 121.222 120.400 -0.001 0.000 2.323 381 K HA 0.253 4.661 4.320 0.146 0.000 0.197 381 K C 0.687 177.286 176.600 -0.003 0.000 1.043 381 K CA 0.713 57.001 56.287 0.002 0.000 0.997 381 K CB 0.117 32.625 32.500 0.012 0.000 0.807 381 K HN 0.371 nan 8.250 nan 0.000 0.497 382 G N 1.914 110.709 108.800 -0.008 0.000 2.879 382 G HA2 -0.208 3.840 3.960 0.146 0.000 0.686 382 G HA3 -0.208 3.840 3.960 0.146 0.000 0.686 382 G C 0.273 175.168 174.900 -0.008 0.000 1.115 382 G CA -0.221 44.872 45.100 -0.011 0.000 0.770 382 G HN 0.095 nan 8.290 nan 0.000 0.601 383 L N 3.478 124.693 121.223 -0.013 0.000 1.978 383 L HA 0.013 4.440 4.340 0.146 0.000 0.218 383 L C 0.643 177.512 176.870 -0.001 0.000 1.075 383 L CA 3.298 58.130 54.840 -0.013 0.000 0.767 383 L CB -1.211 40.837 42.059 -0.018 0.000 0.890 383 L HN 0.539 nan 8.230 nan 0.000 0.434 384 P HA -0.131 nan 4.420 nan 0.000 0.218 384 P C 0.617 177.923 177.300 0.010 0.000 1.146 384 P CA 1.646 64.748 63.100 0.003 0.000 0.813 384 P CB -0.188 31.512 31.700 -0.001 0.000 0.778 385 N N -1.774 116.932 118.700 0.010 0.000 2.336 385 N HA 0.031 4.859 4.740 0.146 0.000 0.189 385 N C -0.398 175.129 175.510 0.029 0.000 1.113 385 N CA 0.111 53.170 53.050 0.015 0.000 0.858 385 N CB -0.171 38.321 38.487 0.008 0.000 0.970 385 N HN -0.029 nan 8.380 nan 0.000 0.471 386 V N 1.741 121.681 119.914 0.043 0.000 2.439 386 V HA 0.103 4.311 4.120 0.146 0.000 0.271 386 V C 0.286 176.448 176.094 0.113 0.000 1.040 386 V CA -0.283 62.068 62.300 0.086 0.000 1.002 386 V CB 0.626 32.507 31.823 0.097 0.000 1.000 386 V HN 0.145 nan 8.190 nan 0.000 0.477 387 Q N 2.971 122.824 119.800 0.089 0.000 2.230 387 Q HA 0.357 4.785 4.340 0.146 0.000 0.248 387 Q C 1.138 177.133 176.000 -0.008 0.000 0.915 387 Q CA -0.523 55.305 55.803 0.041 0.000 0.900 387 Q CB 0.967 29.704 28.738 -0.002 0.000 1.229 387 Q HN 0.552 nan 8.270 nan 0.000 0.439 388 R N 0.841 121.272 120.500 -0.115 0.000 2.159 388 R HA -0.142 4.285 4.340 0.146 0.000 0.237 388 R C 1.358 177.357 176.300 -0.502 0.000 1.131 388 R CA 2.081 57.909 56.100 -0.454 0.000 0.982 388 R CB -0.496 29.656 30.300 -0.247 0.000 0.868 388 R HN 0.720 nan 8.270 nan 0.000 0.453 389 S N -0.608 114.955 115.700 -0.229 0.000 2.474 389 S HA -0.066 4.492 4.470 0.146 0.000 0.235 389 S C 1.121 175.645 174.600 -0.127 0.000 0.997 389 S CA 1.028 59.135 58.200 -0.154 0.000 0.949 389 S CB -0.111 63.042 63.200 -0.080 0.000 0.766 389 S HN 0.305 nan 8.310 nan 0.000 0.517 390 D N 0.725 121.064 120.400 -0.102 0.000 2.317 390 D HA 0.135 4.863 4.640 0.146 0.000 0.211 390 D C 0.467 176.822 176.300 0.092 0.000 0.966 390 D CA 0.712 54.720 54.000 0.013 0.000 0.876 390 D CB 0.064 40.923 40.800 0.100 0.000 0.927 390 D HN 0.771 nan 8.370 nan 0.000 0.519 391 Y N -1.804 118.500 120.300 0.007 0.000 2.677 391 Y HA 0.610 5.248 4.550 0.146 0.000 0.334 391 Y C -1.375 174.568 175.900 0.072 0.000 1.154 391 Y CA -1.563 56.548 58.100 0.019 0.000 1.070 391 Y CB 0.603 39.054 38.460 -0.014 0.000 1.294 391 Y HN -0.374 nan 8.280 nan 0.000 0.475 392 L N 2.605 124.027 121.223 0.333 0.000 2.342 392 L HA 0.397 4.825 4.340 0.146 0.000 0.271 392 L C -0.000 177.098 176.870 0.380 0.000 1.008 392 L CA -0.831 54.187 54.840 0.297 0.000 0.818 392 L CB 1.787 44.073 42.059 0.378 0.000 1.296 392 L HN 0.913 nan 8.230 nan 0.000 0.427 393 N N -0.020 118.868 118.700 0.313 0.000 2.354 393 N HA 0.065 4.892 4.740 0.146 0.000 0.246 393 N C 0.193 175.890 175.510 0.311 0.000 1.285 393 N CA -0.173 53.063 53.050 0.311 0.000 0.925 393 N CB 0.673 39.315 38.487 0.259 0.000 1.174 393 N HN 0.577 nan 8.380 nan 0.000 0.478 394 T N 0.192 114.918 114.554 0.287 0.000 2.665 394 T HA -0.219 4.218 4.350 0.146 0.000 0.268 394 T C 1.299 176.178 174.700 0.299 0.000 1.035 394 T CA 1.432 63.702 62.100 0.283 0.000 1.151 394 T CB -0.549 68.464 68.868 0.242 0.000 0.862 394 T HN 0.553 nan 8.240 nan 0.000 0.438 395 F N 1.598 121.657 119.950 0.182 0.000 2.146 395 F HA -0.026 4.589 4.527 0.147 0.000 0.298 395 F C 2.377 178.256 175.800 0.131 0.000 1.096 395 F CA 1.201 59.287 58.000 0.144 0.000 1.275 395 F CB -0.114 38.965 39.000 0.133 0.000 1.008 395 F HN 0.167 nan 8.300 nan 0.000 0.480 396 E N -0.453 119.956 120.200 0.348 0.000 2.077 396 E HA -0.247 4.191 4.350 0.146 0.000 0.193 396 E C 2.035 178.735 176.600 0.166 0.000 0.989 396 E CA 1.511 58.057 56.400 0.243 0.000 0.800 396 E CB -0.446 29.408 29.700 0.257 0.000 0.746 396 E HN 0.457 nan 8.360 nan 0.000 0.452 397 F N 1.142 121.141 119.950 0.082 0.000 2.102 397 F HA -0.214 4.400 4.527 0.146 0.000 0.298 397 F C 2.151 177.937 175.800 -0.023 0.000 1.105 397 F CA 1.252 59.287 58.000 0.058 0.000 1.239 397 F CB -0.068 38.993 39.000 0.102 0.000 0.991 397 F HN -0.033 nan 8.300 nan 0.000 0.474 398 M N 0.017 119.550 119.600 -0.112 0.000 2.108 398 M HA -0.240 4.328 4.480 0.146 0.000 0.261 398 M C 1.958 178.050 176.300 -0.346 0.000 1.066 398 M CA 1.551 56.691 55.300 -0.267 0.000 1.107 398 M CB -1.429 31.025 32.600 -0.244 0.000 1.356 398 M HN 0.133 nan 8.290 nan 0.000 0.406 399 D N 0.054 120.236 120.400 -0.365 0.000 2.117 399 D HA -0.161 4.566 4.640 0.146 0.000 0.197 399 D C 1.997 178.167 176.300 -0.217 0.000 0.987 399 D CA 1.218 55.048 54.000 -0.284 0.000 0.829 399 D CB -0.007 40.678 40.800 -0.192 0.000 0.961 399 D HN 0.196 nan 8.370 nan 0.000 0.460 400 K N 0.645 120.905 120.400 -0.234 0.000 2.057 400 K HA -0.039 4.369 4.320 0.146 0.000 0.207 400 K C 2.263 178.661 176.600 -0.337 0.000 1.049 400 K CA 0.682 56.800 56.287 -0.283 0.000 0.931 400 K CB -0.387 31.946 32.500 -0.279 0.000 0.714 400 K HN 0.100 nan 8.250 nan 0.000 0.440 401 L N -0.509 120.455 121.223 -0.430 0.000 2.017 401 L HA -0.095 4.333 4.340 0.146 0.000 0.208 401 L C 2.471 179.198 176.870 -0.237 0.000 1.073 401 L CA 1.542 56.158 54.840 -0.373 0.000 0.745 401 L CB -1.010 40.781 42.059 -0.447 0.000 0.894 401 L HN 0.454 nan 8.230 nan 0.000 0.432 402 G N -0.568 108.108 108.800 -0.208 0.000 2.442 402 G HA2 -0.233 3.815 3.960 0.146 0.000 0.219 402 G HA3 -0.233 3.815 3.960 0.146 0.000 0.219 402 G C 1.494 176.348 174.900 -0.077 0.000 1.141 402 G CA 0.507 45.538 45.100 -0.114 0.000 0.763 402 G HN 0.276 nan 8.290 nan 0.000 0.554 403 E N 0.831 120.961 120.200 -0.116 0.000 2.072 403 E HA -0.058 4.380 4.350 0.146 0.000 0.190 403 E C 2.358 178.899 176.600 -0.098 0.000 0.982 403 E CA 0.652 56.997 56.400 -0.091 0.000 0.803 403 E CB -0.546 29.087 29.700 -0.111 0.000 0.755 403 E HN 0.576 nan 8.360 nan 0.000 0.453 404 N N 0.599 119.212 118.700 -0.144 0.000 2.166 404 N HA -0.153 4.675 4.740 0.146 0.000 0.186 404 N C 1.875 177.310 175.510 -0.125 0.000 1.019 404 N CA 0.523 53.491 53.050 -0.136 0.000 0.856 404 N CB -0.050 38.339 38.487 -0.164 0.000 0.993 404 N HN -0.015 nan 8.380 nan 0.000 0.426 405 L N 1.997 123.135 121.223 -0.141 0.000 2.027 405 L HA -0.097 4.330 4.340 0.146 0.000 0.206 405 L C 2.162 178.923 176.870 -0.181 0.000 1.074 405 L CA 1.708 56.435 54.840 -0.188 0.000 0.745 405 L CB -0.517 41.417 42.059 -0.208 0.000 0.898 405 L HN -0.015 nan 8.230 nan 0.000 0.433 406 K N -0.525 119.843 120.400 -0.053 0.000 2.020 406 K HA -0.241 4.167 4.320 0.146 0.000 0.212 406 K C 2.013 178.608 176.600 -0.009 0.000 1.050 406 K CA 1.730 58.044 56.287 0.044 0.000 0.929 406 K CB -0.367 32.201 32.500 0.114 0.000 0.714 406 K HN 0.462 nan 8.250 nan 0.000 0.443 407 A N 1.474 124.277 122.820 -0.029 0.000 1.883 407 A HA -0.251 4.157 4.320 0.146 0.000 0.217 407 A C 2.095 179.660 177.584 -0.031 0.000 1.186 407 A CA 2.085 54.106 52.037 -0.027 0.000 0.624 407 A CB -0.606 18.371 19.000 -0.038 0.000 0.822 407 A HN 0.444 nan 8.150 nan 0.000 0.444 408 K N -0.458 119.907 120.400 -0.058 0.000 2.097 408 K HA -0.022 4.386 4.320 0.146 0.000 0.205 408 K C 1.823 178.416 176.600 -0.011 0.000 1.050 408 K CA 1.288 57.547 56.287 -0.046 0.000 0.938 408 K CB -0.267 32.179 32.500 -0.091 0.000 0.718 408 K HN 0.495 nan 8.250 nan 0.000 0.442 409 L N 0.201 121.390 121.223 -0.056 0.000 2.217 409 L HA -0.046 4.382 4.340 0.146 0.000 0.211 409 L C 2.514 179.395 176.870 0.019 0.000 1.107 409 L CA 0.739 55.570 54.840 -0.016 0.000 0.783 409 L CB -0.372 41.591 42.059 -0.161 0.000 0.919 409 L HN 0.247 nan 8.230 nan 0.000 0.442 410 A N -0.528 122.300 122.820 0.013 0.000 1.855 410 A HA -0.224 4.184 4.320 0.146 0.000 0.215 410 A C 2.281 179.874 177.584 0.014 0.000 1.191 410 A CA 1.249 53.299 52.037 0.022 0.000 0.613 410 A CB -0.538 18.476 19.000 0.023 0.000 0.829 410 A HN 0.352 nan 8.150 nan 0.000 0.442 411 Q N -0.153 119.655 119.800 0.014 0.000 2.112 411 Q HA -0.225 4.202 4.340 0.146 0.000 0.206 411 Q C 2.181 178.190 176.000 0.015 0.000 0.987 411 Q CA 2.071 57.884 55.803 0.015 0.000 0.858 411 Q CB -0.389 28.361 28.738 0.019 0.000 0.905 411 Q HN 0.585 nan 8.270 nan 0.000 0.420 412 A N 0.562 123.400 122.820 0.029 0.000 2.066 412 A HA -0.052 4.356 4.320 0.146 0.000 0.218 412 A C 1.181 178.723 177.584 -0.071 0.000 1.157 412 A CA 0.525 52.559 52.037 -0.006 0.000 0.670 412 A CB -0.029 18.997 19.000 0.045 0.000 0.804 412 A HN 0.199 nan 8.150 nan 0.000 0.453 413 K N 0.000 120.376 120.400 -0.041 0.000 2.780 413 K HA 0.000 4.408 4.320 0.146 0.000 0.191 413 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 413 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 413 K HN 0.000 nan 8.250 nan 0.000 0.543