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 5grt_1_A DATA FIRST_RESID 18 DATA SEQUENCE VASYDYLVIG GGSGGLESAW RAAELGARAA VVESHKLGGT cVNVGcVPKK DATA SEQUENCE VMWNTAVHSE FMHDHADYGF PSCEGKFNWR VIKEKRDAYV SRLNAIYQNN DATA SEQUENCE LTKSHIEIIR GHAAFTSDPK PTIEVSGKKY TAPHILIATG GMPSTPHESQ DATA SEQUENCE IPGASLGITS DGFFQLEELP GRSVIVGAGY IAVEMAGILS ALGSKTSLMI DATA SEQUENCE RHDKVLRSFD SMISTNCTEE LENAGVEVLK FSQVKEVKKT LSGLEVSMVT DATA SEQUENCE AVPGRLPVMT MIPDVDCLLW AIGRVPNTKD LSLNKLGIQT DDKGHIIVDE DATA SEQUENCE FQNTNVKGIY AVGDVCGKAL LTPVAIAAGR KLAHRLFEYK EDSKLDYNNI DATA SEQUENCE PTVVFSHPPI GTVGLTEDEA IHKYGIENVK TYSTSFTPMY HAVTKRKTKC DATA SEQUENCE VMKMVCANKE EKVVGIHMQG LGCDEMLQGF AVAVKMGATK ADFDNTVAIH DATA SEQUENCE PTSSEELVTL R 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 18 V HA 0.000 nan 4.120 nan 0.000 0.244 18 V C 0.000 176.005 176.094 -0.148 0.000 1.182 18 V CA 0.000 62.217 62.300 -0.138 0.000 1.235 18 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 19 A N 3.111 125.797 122.820 -0.223 0.000 2.328 19 A HA 0.868 5.189 4.320 0.000 0.000 0.284 19 A C 0.351 177.862 177.584 -0.121 0.000 1.160 19 A CA 0.215 52.135 52.037 -0.195 0.000 0.818 19 A CB 1.330 20.225 19.000 -0.175 0.000 1.087 19 A HN 1.664 nan 8.150 nan 0.000 0.504 20 S N 1.066 116.644 115.700 -0.203 0.000 2.509 20 S HA 0.775 5.245 4.470 0.000 0.000 0.297 20 S C -1.015 173.418 174.600 -0.279 0.000 1.118 20 S CA -0.279 57.861 58.200 -0.099 0.000 1.074 20 S CB 0.278 63.454 63.200 -0.039 0.000 1.038 20 S HN 0.524 nan 8.310 nan 0.000 0.498 21 Y N 0.674 121.041 120.300 0.111 0.000 2.857 21 Y HA 0.440 4.991 4.550 0.000 0.000 0.318 21 Y C 1.103 177.094 175.900 0.151 0.000 1.313 21 Y CA -0.784 57.386 58.100 0.117 0.000 1.117 21 Y CB 1.037 39.572 38.460 0.125 0.000 1.344 21 Y HN 0.574 nan 8.280 nan 0.000 0.525 22 D N -0.982 119.639 120.400 0.369 0.000 2.388 22 D HA 0.005 4.645 4.640 0.000 0.000 0.208 22 D C -1.075 175.541 176.300 0.528 0.000 1.035 22 D CA 1.164 55.371 54.000 0.344 0.000 0.875 22 D CB 0.843 41.734 40.800 0.151 0.000 0.984 22 D HN 0.196 nan 8.370 nan 0.000 0.508 23 Y N 0.487 120.928 120.300 0.234 0.000 2.482 23 Y HA 0.419 4.969 4.550 0.000 0.000 0.334 23 Y C -1.733 174.207 175.900 0.068 0.000 1.091 23 Y CA -0.987 57.239 58.100 0.211 0.000 1.027 23 Y CB 1.281 39.786 38.460 0.076 0.000 1.306 23 Y HN -0.268 nan 8.280 nan 0.000 0.446 24 L N 6.582 127.755 121.223 -0.083 0.000 2.471 24 L HA 0.550 4.891 4.340 0.000 0.000 0.263 24 L C -1.464 175.183 176.870 -0.372 0.000 0.985 24 L CA -0.842 53.857 54.840 -0.235 0.000 0.868 24 L CB 1.266 43.281 42.059 -0.072 0.000 1.203 24 L HN 0.435 nan 8.230 nan 0.000 0.429 25 V N 4.935 124.568 119.914 -0.470 0.000 2.439 25 V HA 0.405 4.526 4.120 0.000 0.000 0.282 25 V C 0.336 176.251 176.094 -0.297 0.000 1.039 25 V CA -0.383 61.666 62.300 -0.419 0.000 0.913 25 V CB 1.772 33.333 31.823 -0.437 0.000 0.983 25 V HN 0.492 nan 8.190 nan 0.000 0.460 26 I N 4.329 124.766 120.570 -0.222 0.000 2.307 26 I HA 0.709 4.879 4.170 0.000 0.000 0.289 26 I C 0.676 176.698 176.117 -0.159 0.000 1.021 26 I CA -0.094 61.078 61.300 -0.214 0.000 1.224 26 I CB 1.104 38.973 38.000 -0.218 0.000 1.376 26 I HN 0.921 nan 8.210 nan 0.000 0.470 27 G N 3.610 112.310 108.800 -0.167 0.000 3.367 27 G HA2 0.010 3.970 3.960 0.000 0.000 0.686 27 G HA3 0.010 3.970 3.960 0.000 0.000 0.686 27 G C -0.099 174.724 174.900 -0.128 0.000 1.146 27 G CA -0.550 44.482 45.100 -0.113 0.000 0.913 27 G HN 0.980 nan 8.290 nan 0.000 0.554 28 G N 0.877 109.611 108.800 -0.111 0.000 4.178 28 G HA2 0.684 4.644 3.960 0.000 0.000 0.287 28 G HA3 0.684 4.644 3.960 0.000 0.000 0.287 28 G C 0.827 175.683 174.900 -0.073 0.000 1.293 28 G CA 0.871 45.892 45.100 -0.133 0.000 1.393 28 G HN 1.249 nan 8.290 nan 0.000 0.623 29 G N 0.173 108.941 108.800 -0.052 0.000 2.695 29 G HA2 0.378 4.338 3.960 0.000 0.000 0.213 29 G HA3 0.378 4.338 3.960 0.000 0.000 0.213 29 G C 1.251 176.148 174.900 -0.005 0.000 1.406 29 G CA 0.364 45.463 45.100 -0.001 0.000 1.049 29 G HN 0.196 nan 8.290 nan 0.000 0.573 30 S N -0.189 115.532 115.700 0.034 0.000 2.359 30 S HA -0.110 4.361 4.470 0.000 0.000 0.224 30 S C 2.425 177.034 174.600 0.015 0.000 1.035 30 S CA 1.693 59.920 58.200 0.046 0.000 1.018 30 S CB -0.671 62.569 63.200 0.068 0.000 0.876 30 S HN 0.748 nan 8.310 nan 0.000 0.448 31 G N 0.993 109.802 108.800 0.015 0.000 2.394 31 G HA2 0.065 4.025 3.960 0.000 0.000 0.214 31 G HA3 0.065 4.025 3.960 0.000 0.000 0.214 31 G C 1.445 176.327 174.900 -0.030 0.000 1.176 31 G CA 0.792 45.901 45.100 0.014 0.000 0.786 31 G HN 0.555 nan 8.290 nan 0.000 0.533 32 G N 0.959 109.716 108.800 -0.071 0.000 2.421 32 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 32 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 32 G C 1.805 176.564 174.900 -0.235 0.000 1.171 32 G CA 0.716 45.732 45.100 -0.139 0.000 0.775 32 G HN 0.378 nan 8.290 nan 0.000 0.543 33 L N 0.255 121.285 121.223 -0.321 0.000 2.012 33 L HA -0.111 4.229 4.340 0.000 0.000 0.210 33 L C 2.822 179.324 176.870 -0.613 0.000 1.073 33 L CA 1.865 56.305 54.840 -0.668 0.000 0.748 33 L CB -0.486 41.089 42.059 -0.807 0.000 0.891 33 L HN 0.326 nan 8.230 nan 0.000 0.431 34 E N -0.147 119.943 120.200 -0.183 0.000 2.110 34 E HA -0.213 4.137 4.350 0.000 0.000 0.193 34 E C 2.280 178.926 176.600 0.077 0.000 0.988 34 E CA 1.637 58.097 56.400 0.101 0.000 0.804 34 E CB -0.087 29.688 29.700 0.125 0.000 0.745 34 E HN 0.201 nan 8.360 nan 0.000 0.458 35 S N -1.039 114.677 115.700 0.027 0.000 2.368 35 S HA -0.053 4.417 4.470 0.000 0.000 0.224 35 S C 1.930 176.632 174.600 0.170 0.000 1.029 35 S CA 1.109 59.376 58.200 0.111 0.000 0.988 35 S CB -0.468 62.824 63.200 0.153 0.000 0.838 35 S HN 0.482 nan 8.310 nan 0.000 0.462 36 A N 1.071 123.905 122.820 0.023 0.000 1.873 36 A HA -0.071 4.249 4.320 0.000 0.000 0.215 36 A C 1.970 179.555 177.584 0.001 0.000 1.186 36 A CA 1.314 53.346 52.037 -0.007 0.000 0.616 36 A CB -1.014 17.834 19.000 -0.253 0.000 0.823 36 A HN 0.727 nan 8.150 nan 0.000 0.442 37 W N 0.195 121.480 121.300 -0.024 0.000 2.335 37 W HA -0.104 4.556 4.660 0.000 0.000 0.311 37 W C 2.464 178.942 176.519 -0.068 0.000 1.213 37 W CA 1.447 58.758 57.345 -0.056 0.000 1.274 37 W CB -0.703 28.712 29.460 -0.075 0.000 1.148 37 W HN 0.268 nan 8.180 nan 0.000 0.498 38 R N -0.007 120.584 120.500 0.152 0.000 2.092 38 R HA -0.063 4.277 4.340 0.000 0.000 0.231 38 R C 2.201 178.440 176.300 -0.101 0.000 1.119 38 R CA 1.441 57.534 56.100 -0.012 0.000 0.970 38 R CB -1.412 28.829 30.300 -0.098 0.000 0.864 38 R HN 0.143 nan 8.270 nan 0.000 0.440 39 A N 1.132 123.900 122.820 -0.086 0.000 1.858 39 A HA -0.077 4.243 4.320 0.000 0.000 0.216 39 A C 2.398 179.809 177.584 -0.288 0.000 1.190 39 A CA 1.909 53.784 52.037 -0.270 0.000 0.617 39 A CB -0.784 17.973 19.000 -0.406 0.000 0.827 39 A HN 0.315 nan 8.150 nan 0.000 0.443 40 A N -0.140 122.605 122.820 -0.125 0.000 1.892 40 A HA -0.256 4.065 4.320 0.000 0.000 0.218 40 A C 1.869 179.435 177.584 -0.030 0.000 1.188 40 A CA 1.882 53.886 52.037 -0.055 0.000 0.631 40 A CB -0.749 18.287 19.000 0.061 0.000 0.822 40 A HN 0.656 nan 8.150 nan 0.000 0.447 41 E N -0.579 119.616 120.200 -0.007 0.000 2.219 41 E HA -0.166 4.184 4.350 0.000 0.000 0.198 41 E C 1.457 178.046 176.600 -0.018 0.000 0.998 41 E CA 1.070 57.470 56.400 0.000 0.000 0.818 41 E CB -0.254 29.447 29.700 0.001 0.000 0.741 41 E HN 0.665 nan 8.360 nan 0.000 0.477 42 L N -1.207 119.977 121.223 -0.066 0.000 2.592 42 L HA 0.165 4.505 4.340 0.000 0.000 0.227 42 L C 1.520 178.359 176.870 -0.051 0.000 1.127 42 L CA 0.401 55.213 54.840 -0.047 0.000 0.884 42 L CB 0.464 42.495 42.059 -0.048 0.000 1.065 42 L HN 0.309 nan 8.230 nan 0.000 0.457 43 G N -0.424 108.325 108.800 -0.086 0.000 2.352 43 G HA2 -0.214 3.746 3.960 0.000 0.000 0.204 43 G HA3 -0.214 3.746 3.960 0.000 0.000 0.204 43 G C 0.493 175.317 174.900 -0.126 0.000 1.004 43 G CA -0.204 44.856 45.100 -0.067 0.000 0.648 43 G HN 0.388 nan 8.290 nan 0.000 0.491 44 A N 0.399 123.034 122.820 -0.309 0.000 2.520 44 A HA 0.593 4.913 4.320 0.000 0.000 0.235 44 A C 0.712 178.193 177.584 -0.171 0.000 1.065 44 A CA 1.179 52.977 52.037 -0.399 0.000 0.764 44 A CB 0.154 18.494 19.000 -1.100 0.000 1.002 44 A HN 1.439 nan 8.150 nan 0.000 0.502 45 R N 1.710 122.185 120.500 -0.041 0.000 2.204 45 R HA 0.576 4.916 4.340 0.000 0.000 0.341 45 R C -0.255 176.146 176.300 0.168 0.000 1.035 45 R CA 0.663 56.817 56.100 0.090 0.000 0.887 45 R CB 0.275 30.653 30.300 0.130 0.000 1.114 45 R HN 0.858 nan 8.270 nan 0.000 0.473 46 A N 2.882 125.754 122.820 0.086 0.000 2.313 46 A HA 0.932 5.252 4.320 0.000 0.000 0.323 46 A C -0.949 176.545 177.584 -0.151 0.000 1.133 46 A CA -0.368 51.677 52.037 0.012 0.000 0.847 46 A CB 1.626 20.646 19.000 0.032 0.000 1.308 46 A HN 0.943 nan 8.150 nan 0.000 0.475 47 A N -0.380 122.220 122.820 -0.366 0.000 2.572 47 A HA 0.694 5.014 4.320 0.000 0.000 0.295 47 A C -1.426 175.914 177.584 -0.408 0.000 1.072 47 A CA -0.408 51.342 52.037 -0.478 0.000 0.691 47 A CB 1.327 19.755 19.000 -0.954 0.000 1.291 47 A HN 1.346 nan 8.150 nan 0.000 0.404 48 V N 0.921 120.625 119.914 -0.350 0.000 2.656 48 V HA 0.543 4.663 4.120 0.000 0.000 0.307 48 V C -0.613 175.290 176.094 -0.318 0.000 1.051 48 V CA -0.587 61.518 62.300 -0.325 0.000 0.893 48 V CB 1.901 33.551 31.823 -0.289 0.000 0.999 48 V HN 0.726 nan 8.190 nan 0.000 0.426 49 V N 3.433 123.158 119.914 -0.316 0.000 2.328 49 V HA 0.563 4.683 4.120 0.000 0.000 0.278 49 V C -0.343 175.608 176.094 -0.239 0.000 1.021 49 V CA -0.441 61.674 62.300 -0.309 0.000 0.838 49 V CB 1.339 32.949 31.823 -0.355 0.000 0.999 49 V HN 0.937 nan 8.190 nan 0.000 0.447 50 E N 3.142 123.222 120.200 -0.201 0.000 2.224 50 E HA 0.431 4.782 4.350 0.000 0.000 0.265 50 E C 0.680 177.178 176.600 -0.170 0.000 0.878 50 E CA -0.213 56.096 56.400 -0.152 0.000 0.759 50 E CB 2.107 31.741 29.700 -0.110 0.000 1.164 50 E HN 0.558 nan 8.360 nan 0.000 0.414 51 S N 3.748 119.328 115.700 -0.201 0.000 2.528 51 S HA 0.111 4.582 4.470 0.000 0.000 0.219 51 S C 0.728 174.898 174.600 -0.717 0.000 0.985 51 S CA 0.397 58.356 58.200 -0.401 0.000 0.914 51 S CB -0.219 62.750 63.200 -0.386 0.000 0.776 51 S HN 0.608 nan 8.310 nan 0.000 0.526 52 H N 0.913 119.975 119.070 -0.013 0.000 4.945 52 H HA 0.486 5.042 4.556 0.000 0.000 0.278 52 H C -0.657 174.660 175.328 -0.019 0.000 1.286 52 H CA -0.753 55.290 56.048 -0.009 0.000 0.407 52 H CB -0.103 29.659 29.762 0.001 0.000 1.458 52 H HN 0.080 nan 8.280 nan 0.000 0.488 53 K N 1.587 122.077 120.400 0.150 0.000 2.156 53 K HA 0.399 4.719 4.320 0.000 0.000 0.271 53 K C -0.261 176.359 176.600 0.033 0.000 0.995 53 K CA -0.364 55.954 56.287 0.052 0.000 0.890 53 K CB 1.536 34.049 32.500 0.022 0.000 1.073 53 K HN 0.142 nan 8.250 nan 0.000 0.454 54 L N 0.714 121.948 121.223 0.019 0.000 2.464 54 L HA 0.149 4.489 4.340 0.000 0.000 0.264 54 L C 1.466 178.372 176.870 0.060 0.000 1.199 54 L CA 0.714 55.578 54.840 0.040 0.000 0.818 54 L CB 0.421 42.518 42.059 0.062 0.000 1.102 54 L HN 1.060 nan 8.230 nan 0.000 0.473 55 G N 0.151 109.038 108.800 0.144 0.000 2.254 55 G HA2 -0.029 3.931 3.960 0.000 0.000 0.225 55 G HA3 -0.029 3.931 3.960 0.000 0.000 0.225 55 G C 0.659 175.608 174.900 0.081 0.000 1.003 55 G CA -0.154 45.056 45.100 0.183 0.000 0.622 55 G HN 1.487 nan 8.290 nan 0.000 0.507 56 G N -0.918 107.905 108.800 0.038 0.000 2.539 56 G HA2 -0.074 3.886 3.960 0.000 0.000 0.256 56 G HA3 -0.074 3.886 3.960 0.000 0.000 0.256 56 G C 0.970 175.875 174.900 0.009 0.000 1.233 56 G CA 1.353 46.469 45.100 0.027 0.000 0.936 56 G HN 1.319 nan 8.290 nan 0.000 0.571 57 T N -0.314 114.254 114.554 0.022 0.000 2.737 57 T HA -0.145 4.205 4.350 0.000 0.000 0.265 57 T C 2.450 177.150 174.700 -0.001 0.000 1.038 57 T CA 2.482 64.593 62.100 0.019 0.000 1.144 57 T CB -0.671 68.228 68.868 0.051 0.000 0.866 57 T HN 1.019 nan 8.240 nan 0.000 0.434 58 c N 1.329 119.940 118.600 0.019 0.000 2.398 58 c HA -0.078 4.493 4.570 0.000 0.000 0.276 58 c C 2.736 176.791 174.090 -0.059 0.000 1.222 58 c CA 0.864 57.198 56.329 0.008 0.000 1.746 58 c CB -1.184 41.355 42.510 0.048 0.000 2.039 58 c HN 0.387 nan 8.230 nan 0.000 0.470 59 V N 1.666 121.535 119.914 -0.075 0.000 2.407 59 V HA -0.094 4.026 4.120 0.000 0.000 0.245 59 V C 2.277 178.246 176.094 -0.209 0.000 1.041 59 V CA 2.153 64.352 62.300 -0.169 0.000 1.040 59 V CB -0.711 30.974 31.823 -0.229 0.000 0.671 59 V HN 0.572 nan 8.190 nan 0.000 0.455 60 N N 0.661 119.265 118.700 -0.160 0.000 2.368 60 N HA -0.014 4.727 4.740 0.000 0.000 0.176 60 N C 0.916 176.299 175.510 -0.212 0.000 1.021 60 N CA 1.657 54.612 53.050 -0.158 0.000 0.888 60 N CB 0.818 39.252 38.487 -0.090 0.000 0.995 60 N HN 0.555 nan 8.380 nan 0.000 0.437 61 V N -3.498 116.282 119.914 -0.224 0.000 3.342 61 V HA 0.678 4.798 4.120 0.000 0.000 0.494 61 V C 0.299 176.245 176.094 -0.247 0.000 1.598 61 V CA -0.344 61.768 62.300 -0.313 0.000 1.948 61 V CB 0.571 32.427 31.823 0.055 0.000 1.274 61 V HN 0.157 nan 8.190 nan 0.000 0.650 62 G N -0.231 108.390 108.800 -0.298 0.000 3.495 62 G HA2 0.241 4.201 3.960 0.000 0.000 0.178 62 G HA3 0.241 4.201 3.960 0.000 0.000 0.178 62 G C 0.903 175.774 174.900 -0.049 0.000 1.262 62 G CA 0.711 45.775 45.100 -0.061 0.000 1.096 62 G HN 0.287 nan 8.290 nan 0.000 0.727 63 c N 0.392 118.998 118.600 0.009 0.000 2.359 63 c HA -0.065 4.505 4.570 0.000 0.000 0.279 63 c C 2.826 176.890 174.090 -0.044 0.000 1.191 63 c CA 1.146 57.482 56.329 0.011 0.000 1.764 63 c CB -1.577 40.950 42.510 0.027 0.000 2.026 63 c HN 0.302 nan 8.230 nan 0.000 0.442 64 V N 3.319 123.190 119.914 -0.070 0.000 2.217 64 V HA -0.208 3.913 4.120 0.000 0.000 0.248 64 V C 0.251 176.312 176.094 -0.054 0.000 1.050 64 V CA 3.002 65.265 62.300 -0.062 0.000 1.007 64 V CB -2.216 29.522 31.823 -0.141 0.000 0.639 64 V HN 0.426 nan 8.190 nan 0.000 0.452 65 P HA -0.200 nan 4.420 nan 0.000 0.219 65 P C 1.559 178.911 177.300 0.087 0.000 1.146 65 P CA 1.535 64.546 63.100 -0.148 0.000 0.808 65 P CB -0.105 31.276 31.700 -0.530 0.000 0.779 66 K N 1.302 121.752 120.400 0.083 0.000 2.002 66 K HA -0.173 4.147 4.320 0.000 0.000 0.209 66 K C 2.116 178.823 176.600 0.179 0.000 1.048 66 K CA 1.698 58.175 56.287 0.315 0.000 0.930 66 K CB -0.499 32.159 32.500 0.263 0.000 0.714 66 K HN -0.127 nan 8.250 nan 0.000 0.438 67 K N 0.748 121.147 120.400 -0.001 0.000 2.209 67 K HA -0.039 4.281 4.320 0.000 0.000 0.204 67 K C 1.905 178.549 176.600 0.072 0.000 1.048 67 K CA 0.932 57.157 56.287 -0.103 0.000 0.940 67 K CB -0.141 32.190 32.500 -0.282 0.000 0.729 67 K HN 0.017 nan 8.250 nan 0.000 0.451 68 V N 0.492 120.455 119.914 0.081 0.000 2.379 68 V HA -0.204 3.917 4.120 0.000 0.000 0.245 68 V C 2.175 178.306 176.094 0.063 0.000 1.044 68 V CA 1.467 63.802 62.300 0.059 0.000 1.036 68 V CB -0.391 31.461 31.823 0.050 0.000 0.664 68 V HN 0.333 nan 8.190 nan 0.000 0.453 69 M N -1.571 118.101 119.600 0.120 0.000 2.296 69 M HA -0.157 4.323 4.480 0.000 0.000 0.265 69 M C 1.921 178.306 176.300 0.143 0.000 1.064 69 M CA 1.339 56.696 55.300 0.095 0.000 1.109 69 M CB -1.278 31.451 32.600 0.214 0.000 1.396 69 M HN 0.629 nan 8.290 nan 0.000 0.430 70 W N 2.299 123.611 121.300 0.021 0.000 2.409 70 W HA -0.104 4.556 4.660 0.000 0.000 0.299 70 W C 1.907 178.437 176.519 0.019 0.000 1.203 70 W CA 1.260 58.625 57.345 0.032 0.000 1.298 70 W CB -0.347 29.084 29.460 -0.047 0.000 1.127 70 W HN 0.225 nan 8.180 nan 0.000 0.528 71 N N -0.317 118.440 118.700 0.094 0.000 2.272 71 N HA -0.146 4.594 4.740 0.000 0.000 0.185 71 N C 1.495 176.928 175.510 -0.129 0.000 1.014 71 N CA 2.131 55.148 53.050 -0.055 0.000 0.870 71 N CB -0.733 37.773 38.487 0.030 0.000 0.975 71 N HN 0.200 nan 8.380 nan 0.000 0.433 72 T N 0.327 114.804 114.554 -0.129 0.000 2.896 72 T HA 0.093 4.443 4.350 0.000 0.000 0.263 72 T C 2.001 176.566 174.700 -0.224 0.000 1.050 72 T CA 0.972 62.965 62.100 -0.178 0.000 1.140 72 T CB -0.132 68.627 68.868 -0.182 0.000 0.877 72 T HN 0.281 nan 8.240 nan 0.000 0.457 73 A N 1.171 123.854 122.820 -0.229 0.000 1.930 73 A HA 0.009 4.330 4.320 0.000 0.000 0.217 73 A C 2.508 179.913 177.584 -0.299 0.000 1.175 73 A CA 0.969 52.848 52.037 -0.263 0.000 0.627 73 A CB -0.991 17.931 19.000 -0.131 0.000 0.815 73 A HN 0.329 nan 8.150 nan 0.000 0.443 74 V N -0.302 119.403 119.914 -0.349 0.000 2.568 74 V HA -0.280 3.840 4.120 0.000 0.000 0.253 74 V C 2.357 178.288 176.094 -0.272 0.000 1.072 74 V CA 2.075 64.128 62.300 -0.411 0.000 1.084 74 V CB -1.039 30.421 31.823 -0.605 0.000 0.676 74 V HN 0.665 nan 8.190 nan 0.000 0.469 75 H N 0.329 119.250 119.070 -0.248 0.000 2.333 75 H HA -0.111 4.445 4.556 0.000 0.000 0.302 75 H C 2.602 177.792 175.328 -0.230 0.000 1.075 75 H CA 1.877 57.830 56.048 -0.158 0.000 1.348 75 H CB 0.050 29.724 29.762 -0.146 0.000 1.393 75 H HN 0.627 nan 8.280 nan 0.000 0.509 76 S N 0.907 116.485 115.700 -0.205 0.000 2.370 76 S HA -0.141 4.329 4.470 0.000 0.000 0.226 76 S C 1.743 176.022 174.600 -0.534 0.000 1.033 76 S CA 1.111 59.118 58.200 -0.322 0.000 1.011 76 S CB -0.189 62.823 63.200 -0.313 0.000 0.852 76 S HN 0.320 nan 8.310 nan 0.000 0.457 77 E N 0.532 120.436 120.200 -0.494 0.000 2.401 77 E HA 0.037 4.387 4.350 0.000 0.000 0.199 77 E C 0.876 177.210 176.600 -0.443 0.000 1.023 77 E CA 0.588 56.681 56.400 -0.512 0.000 0.859 77 E CB -0.346 29.058 29.700 -0.494 0.000 0.780 77 E HN 0.685 nan 8.360 nan 0.000 0.523 78 F N -0.784 119.004 119.950 -0.271 0.000 2.678 78 F HA 0.257 4.784 4.527 0.000 0.000 0.305 78 F C 1.920 177.605 175.800 -0.191 0.000 1.090 78 F CA -0.171 57.726 58.000 -0.172 0.000 1.272 78 F CB -0.163 38.685 39.000 -0.252 0.000 1.060 78 F HN -0.027 nan 8.300 nan 0.000 0.576 79 M N -0.576 118.922 119.600 -0.170 0.000 2.254 79 M HA -0.166 4.314 4.480 0.000 0.000 0.265 79 M C 1.812 178.128 176.300 0.027 0.000 1.066 79 M CA 1.541 56.736 55.300 -0.176 0.000 1.123 79 M CB -0.215 32.242 32.600 -0.238 0.000 1.388 79 M HN 0.062 nan 8.290 nan 0.000 0.425 80 H N -0.170 118.967 119.070 0.112 0.000 2.559 80 H HA 0.013 4.569 4.556 0.000 0.000 0.273 80 H C 0.569 176.029 175.328 0.220 0.000 1.000 80 H CA 0.835 56.966 56.048 0.139 0.000 1.195 80 H CB -0.250 29.568 29.762 0.093 0.000 1.368 80 H HN 0.439 nan 8.280 nan 0.000 0.592 81 D N -1.637 119.006 120.400 0.406 0.000 2.433 81 D HA -0.009 4.632 4.640 0.000 0.000 0.211 81 D C 1.706 178.311 176.300 0.509 0.000 1.114 81 D CA -0.001 54.275 54.000 0.461 0.000 0.837 81 D CB 0.087 41.246 40.800 0.599 0.000 0.984 81 D HN 0.274 nan 8.370 nan 0.000 0.505 82 H N 2.007 121.251 119.070 0.290 0.000 2.265 82 H HA -0.062 4.494 4.556 0.000 0.000 0.295 82 H C 2.004 177.567 175.328 0.391 0.000 1.084 82 H CA 2.296 58.527 56.048 0.304 0.000 1.261 82 H CB -0.123 29.744 29.762 0.174 0.000 1.360 82 H HN 0.100 nan 8.280 nan 0.000 0.487 83 A N 0.402 123.395 122.820 0.288 0.000 1.933 83 A HA -0.176 4.144 4.320 0.000 0.000 0.218 83 A C 2.110 179.747 177.584 0.088 0.000 1.175 83 A CA 1.865 53.987 52.037 0.143 0.000 0.628 83 A CB -0.431 18.643 19.000 0.124 0.000 0.814 83 A HN 0.489 nan 8.150 nan 0.000 0.444 84 D N -1.321 119.150 120.400 0.118 0.000 2.182 84 D HA -0.144 4.496 4.640 0.000 0.000 0.201 84 D C 0.841 177.052 176.300 -0.147 0.000 0.986 84 D CA 1.230 55.218 54.000 -0.020 0.000 0.847 84 D CB -0.302 40.483 40.800 -0.024 0.000 0.942 84 D HN 0.641 nan 8.370 nan 0.000 0.467 85 Y N -0.324 120.011 120.300 0.059 0.000 2.470 85 Y HA 0.263 4.813 4.550 0.000 0.000 0.302 85 Y C 1.795 177.518 175.900 -0.296 0.000 1.194 85 Y CA 0.347 58.461 58.100 0.023 0.000 1.271 85 Y CB 0.450 39.085 38.460 0.291 0.000 1.092 85 Y HN 0.053 nan 8.280 nan 0.000 0.513 86 G N -0.871 107.806 108.800 -0.206 0.000 2.175 86 G HA2 -0.292 3.668 3.960 0.000 0.000 0.244 86 G HA3 -0.292 3.668 3.960 0.000 0.000 0.244 86 G C 0.013 174.611 174.900 -0.503 0.000 0.982 86 G CA -0.244 44.619 45.100 -0.395 0.000 0.641 86 G HN 0.215 nan 8.290 nan 0.000 0.527 87 F N 1.230 121.047 119.950 -0.221 0.000 2.377 87 F HA 0.614 5.141 4.527 0.000 0.000 0.328 87 F C -1.775 173.875 175.800 -0.249 0.000 1.094 87 F CA -2.653 55.118 58.000 -0.382 0.000 1.093 87 F CB 0.908 39.286 39.000 -1.037 0.000 1.214 87 F HN -0.190 nan 8.300 nan 0.000 0.518 88 P HA 0.164 nan 4.420 nan 0.000 0.275 88 P C -0.912 176.534 177.300 0.243 0.000 1.228 88 P CA -0.462 62.711 63.100 0.123 0.000 0.786 88 P CB 0.830 32.596 31.700 0.109 0.000 0.927 89 S N 1.222 117.049 115.700 0.212 0.000 2.592 89 S HA 0.302 4.772 4.470 0.000 0.000 0.271 89 S C -0.066 174.645 174.600 0.185 0.000 1.326 89 S CA -0.613 57.733 58.200 0.244 0.000 1.024 89 S CB 0.003 63.311 63.200 0.180 0.000 0.921 89 S HN 0.434 nan 8.310 nan 0.000 0.527 90 C N 2.333 121.725 119.300 0.153 0.000 2.370 90 C HA 0.488 4.948 4.460 0.000 0.000 0.354 90 C C 1.702 176.743 174.990 0.086 0.000 1.218 90 C CA -0.696 58.381 59.018 0.098 0.000 2.154 90 C CB 0.612 28.383 27.740 0.052 0.000 2.391 90 C HN 1.040 nan 8.230 nan 0.000 0.540 91 E N 1.237 121.480 120.200 0.071 0.000 2.338 91 E HA 0.317 4.667 4.350 0.000 0.000 0.197 91 E C 1.110 177.750 176.600 0.066 0.000 1.007 91 E CA 0.861 57.299 56.400 0.064 0.000 0.849 91 E CB -0.533 29.198 29.700 0.052 0.000 0.774 91 E HN 1.310 nan 8.360 nan 0.000 0.506 92 G N 0.959 109.802 108.800 0.071 0.000 2.545 92 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 92 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 92 G C -0.765 174.188 174.900 0.087 0.000 1.314 92 G CA -0.227 44.924 45.100 0.084 0.000 0.906 92 G HN 0.618 nan 8.290 nan 0.000 0.563 93 K N -1.725 118.741 120.400 0.110 0.000 5.905 93 K HA -0.097 4.223 4.320 0.000 0.000 0.743 93 K C -0.278 176.409 176.600 0.146 0.000 1.570 93 K CA 0.642 56.995 56.287 0.110 0.000 1.628 93 K CB -1.291 31.245 32.500 0.060 0.000 2.100 93 K HN 1.875 nan 8.250 nan 0.000 0.325 94 F N 3.625 123.601 119.950 0.044 0.000 2.380 94 F HA 0.518 5.045 4.527 0.000 0.000 0.325 94 F C 0.189 176.032 175.800 0.070 0.000 1.136 94 F CA -0.618 57.412 58.000 0.050 0.000 1.171 94 F CB 0.907 39.948 39.000 0.068 0.000 1.230 94 F HN 0.434 nan 8.300 nan 0.000 0.554 95 N N 5.533 123.618 118.700 -1.025 0.000 2.524 95 N HA 0.015 4.755 4.740 0.000 0.000 0.261 95 N C 0.405 175.276 175.510 -1.066 0.000 0.998 95 N CA -0.451 52.144 53.050 -0.759 0.000 0.915 95 N CB 0.515 38.800 38.487 -0.337 0.000 1.187 95 N HN 0.938 nan 8.380 nan 0.000 0.507 96 W N 4.785 125.523 121.300 -0.937 0.000 2.388 96 W HA -0.054 4.607 4.660 0.000 0.000 0.294 96 W C 1.300 177.677 176.519 -0.237 0.000 1.212 96 W CA 0.978 58.043 57.345 -0.468 0.000 1.271 96 W CB 0.276 29.658 29.460 -0.131 0.000 1.126 96 W HN 0.590 nan 8.180 nan 0.000 0.535 97 R N -0.040 120.503 120.500 0.071 0.000 2.080 97 R HA -0.193 4.147 4.340 0.000 0.000 0.236 97 R C 2.048 178.325 176.300 -0.038 0.000 1.137 97 R CA 2.153 58.280 56.100 0.045 0.000 0.943 97 R CB -1.076 29.226 30.300 0.003 0.000 0.846 97 R HN 0.086 nan 8.270 nan 0.000 0.431 98 V N 1.430 121.284 119.914 -0.101 0.000 2.231 98 V HA -0.275 3.846 4.120 0.000 0.000 0.248 98 V C 2.274 178.311 176.094 -0.096 0.000 1.054 98 V CA 1.967 64.209 62.300 -0.097 0.000 1.015 98 V CB -0.489 31.263 31.823 -0.118 0.000 0.638 98 V HN 0.255 nan 8.190 nan 0.000 0.444 99 I N -0.286 120.207 120.570 -0.129 0.000 2.567 99 I HA -0.180 3.990 4.170 0.000 0.000 0.257 99 I C 2.340 178.372 176.117 -0.141 0.000 1.184 99 I CA 1.639 62.870 61.300 -0.116 0.000 1.451 99 I CB -0.467 37.493 38.000 -0.067 0.000 1.089 99 I HN 0.256 nan 8.210 nan 0.000 0.441 100 K N 0.321 120.627 120.400 -0.156 0.000 2.044 100 K HA -0.138 4.182 4.320 0.000 0.000 0.204 100 K C 1.876 178.458 176.600 -0.030 0.000 1.049 100 K CA 1.179 57.405 56.287 -0.102 0.000 0.945 100 K CB -0.093 32.396 32.500 -0.018 0.000 0.724 100 K HN 0.288 nan 8.250 nan 0.000 0.440 101 E N 1.333 121.521 120.200 -0.021 0.000 2.097 101 E HA -0.233 4.117 4.350 0.000 0.000 0.196 101 E C 1.872 178.467 176.600 -0.008 0.000 1.000 101 E CA 1.419 57.814 56.400 -0.008 0.000 0.804 101 E CB -0.118 29.575 29.700 -0.013 0.000 0.740 101 E HN 0.425 nan 8.360 nan 0.000 0.454 102 K N 0.619 121.005 120.400 -0.023 0.000 2.062 102 K HA -0.068 4.252 4.320 0.000 0.000 0.205 102 K C 2.389 178.996 176.600 0.013 0.000 1.051 102 K CA 0.638 56.914 56.287 -0.018 0.000 0.941 102 K CB -0.146 32.325 32.500 -0.048 0.000 0.719 102 K HN -0.015 nan 8.250 nan 0.000 0.440 103 R N 1.416 121.918 120.500 0.003 0.000 2.073 103 R HA -0.166 4.174 4.340 0.000 0.000 0.234 103 R C 1.486 177.823 176.300 0.061 0.000 1.134 103 R CA 1.917 58.043 56.100 0.044 0.000 0.952 103 R CB -0.112 30.193 30.300 0.009 0.000 0.850 103 R HN 0.120 nan 8.270 nan 0.000 0.433 104 D N 0.168 120.585 120.400 0.029 0.000 2.149 104 D HA -0.141 4.500 4.640 0.000 0.000 0.198 104 D C 1.670 177.979 176.300 0.015 0.000 0.990 104 D CA 1.503 55.513 54.000 0.016 0.000 0.839 104 D CB -0.216 40.594 40.800 0.017 0.000 0.948 104 D HN 0.389 nan 8.370 nan 0.000 0.460 105 A N 0.011 122.852 122.820 0.035 0.000 1.930 105 A HA -0.209 4.111 4.320 0.000 0.000 0.217 105 A C 2.154 179.785 177.584 0.078 0.000 1.175 105 A CA 1.062 53.123 52.037 0.039 0.000 0.627 105 A CB -0.900 18.121 19.000 0.035 0.000 0.815 105 A HN 0.305 nan 8.150 nan 0.000 0.443 106 Y N 0.712 120.980 120.300 -0.054 0.000 2.242 106 Y HA -0.124 4.426 4.550 0.000 0.000 0.291 106 Y C 2.263 178.113 175.900 -0.083 0.000 1.137 106 Y CA 1.464 59.527 58.100 -0.062 0.000 1.181 106 Y CB -0.478 37.945 38.460 -0.062 0.000 0.989 106 Y HN 0.062 nan 8.280 nan 0.000 0.527 107 V N -0.813 119.002 119.914 -0.165 0.000 2.515 107 V HA -0.253 3.867 4.120 0.000 0.000 0.250 107 V C 2.440 178.399 176.094 -0.225 0.000 1.058 107 V CA 1.966 64.096 62.300 -0.284 0.000 1.064 107 V CB -0.803 30.911 31.823 -0.182 0.000 0.675 107 V HN 0.357 nan 8.190 nan 0.000 0.461 108 S N -0.374 115.253 115.700 -0.121 0.000 2.355 108 S HA -0.136 4.334 4.470 0.000 0.000 0.222 108 S C 2.092 176.636 174.600 -0.093 0.000 1.031 108 S CA 1.182 59.330 58.200 -0.086 0.000 0.993 108 S CB -0.267 62.910 63.200 -0.037 0.000 0.859 108 S HN 0.531 nan 8.310 nan 0.000 0.453 109 R N 0.730 121.187 120.500 -0.073 0.000 2.105 109 R HA -0.055 4.285 4.340 0.000 0.000 0.239 109 R C 2.110 178.343 176.300 -0.112 0.000 1.135 109 R CA 1.085 57.158 56.100 -0.045 0.000 0.967 109 R CB -0.582 29.743 30.300 0.042 0.000 0.861 109 R HN 0.381 nan 8.270 nan 0.000 0.442 110 L N 0.175 121.237 121.223 -0.268 0.000 2.131 110 L HA -0.100 4.241 4.340 0.000 0.000 0.206 110 L C 1.828 178.448 176.870 -0.417 0.000 1.087 110 L CA 1.188 55.783 54.840 -0.408 0.000 0.767 110 L CB -0.429 41.218 42.059 -0.686 0.000 0.917 110 L HN 0.241 nan 8.230 nan 0.000 0.441 111 N N 0.177 118.692 118.700 -0.308 0.000 2.043 111 N HA -0.211 4.529 4.740 0.000 0.000 0.193 111 N C 1.986 177.475 175.510 -0.034 0.000 1.037 111 N CA 1.198 54.139 53.050 -0.182 0.000 0.851 111 N CB -0.225 38.191 38.487 -0.117 0.000 1.027 111 N HN 0.307 nan 8.380 nan 0.000 0.422 112 A N 1.365 124.167 122.820 -0.030 0.000 1.917 112 A HA -0.190 4.130 4.320 0.000 0.000 0.219 112 A C 2.157 179.781 177.584 0.067 0.000 1.182 112 A CA 1.311 53.358 52.037 0.017 0.000 0.633 112 A CB -0.829 18.173 19.000 0.003 0.000 0.819 112 A HN 0.248 nan 8.150 nan 0.000 0.448 113 I N -1.916 118.704 120.570 0.083 0.000 2.179 113 I HA -0.259 3.911 4.170 0.000 0.000 0.242 113 I C 2.317 178.626 176.117 0.320 0.000 1.088 113 I CA 1.318 62.720 61.300 0.169 0.000 1.357 113 I CB -0.396 37.714 38.000 0.184 0.000 1.051 113 I HN 0.372 nan 8.210 nan 0.000 0.409 114 Y N 1.039 121.380 120.300 0.067 0.000 2.352 114 Y HA -0.185 4.365 4.550 0.000 0.000 0.292 114 Y C 2.670 178.662 175.900 0.152 0.000 1.136 114 Y CA 0.648 58.847 58.100 0.165 0.000 1.227 114 Y CB -0.871 37.668 38.460 0.133 0.000 0.991 114 Y HN 0.273 nan 8.280 nan 0.000 0.545 115 Q N -0.005 119.933 119.800 0.230 0.000 1.990 115 Q HA -0.212 4.129 4.340 0.000 0.000 0.200 115 Q C 2.197 178.266 176.000 0.115 0.000 0.980 115 Q CA 1.251 57.132 55.803 0.129 0.000 0.832 115 Q CB -0.610 28.173 28.738 0.075 0.000 0.897 115 Q HN 0.586 nan 8.270 nan 0.000 0.427 116 N N 0.694 119.454 118.700 0.099 0.000 2.060 116 N HA -0.224 4.516 4.740 0.000 0.000 0.195 116 N C 1.408 176.953 175.510 0.058 0.000 1.028 116 N CA 1.377 54.464 53.050 0.061 0.000 0.861 116 N CB 0.031 38.545 38.487 0.045 0.000 1.029 116 N HN 0.179 nan 8.380 nan 0.000 0.428 117 N N 1.001 119.760 118.700 0.097 0.000 2.084 117 N HA -0.101 4.639 4.740 0.000 0.000 0.190 117 N C 1.961 177.616 175.510 0.242 0.000 1.030 117 N CA 0.741 53.831 53.050 0.068 0.000 0.849 117 N CB -0.578 37.895 38.487 -0.024 0.000 1.012 117 N HN 0.326 nan 8.380 nan 0.000 0.423 118 L N 0.354 121.788 121.223 0.352 0.000 2.046 118 L HA -0.162 4.178 4.340 0.000 0.000 0.208 118 L C 2.176 179.103 176.870 0.094 0.000 1.077 118 L CA 1.173 56.167 54.840 0.256 0.000 0.747 118 L CB -0.823 41.280 42.059 0.073 0.000 0.896 118 L HN 0.184 nan 8.230 nan 0.000 0.432 119 T N 0.095 114.678 114.554 0.048 0.000 2.643 119 T HA -0.210 4.140 4.350 0.000 0.000 0.264 119 T C 1.717 176.351 174.700 -0.110 0.000 1.045 119 T CA 1.821 63.915 62.100 -0.010 0.000 1.155 119 T CB -0.215 68.656 68.868 0.005 0.000 0.863 119 T HN 0.419 nan 8.240 nan 0.000 0.420 120 K N 0.964 121.296 120.400 -0.112 0.000 2.442 120 K HA 0.074 4.394 4.320 0.000 0.000 0.198 120 K C 2.082 178.434 176.600 -0.412 0.000 1.044 120 K CA 1.319 57.476 56.287 -0.216 0.000 0.948 120 K CB -0.085 32.340 32.500 -0.124 0.000 0.762 120 K HN 0.170 nan 8.250 nan 0.000 0.472 121 S N -0.215 115.313 115.700 -0.286 0.000 2.540 121 S HA 0.066 4.536 4.470 0.000 0.000 0.218 121 S C -0.588 173.904 174.600 -0.180 0.000 0.977 121 S CA -0.186 57.893 58.200 -0.202 0.000 0.918 121 S CB -0.411 62.849 63.200 0.100 0.000 0.806 121 S HN 0.660 nan 8.310 nan 0.000 0.496 122 H N -0.378 118.731 119.070 0.064 0.000 2.969 122 H HA -0.112 4.444 4.556 0.000 0.000 0.269 122 H C -0.383 174.971 175.328 0.044 0.000 1.230 122 H CA 0.858 56.935 56.048 0.049 0.000 1.123 122 H CB -2.292 27.494 29.762 0.040 0.000 1.289 122 H HN 0.374 nan 8.280 nan 0.000 0.364 123 I N 1.570 122.189 120.570 0.081 0.000 2.312 123 I HA 0.086 4.256 4.170 0.000 0.000 0.291 123 I C 0.980 177.091 176.117 -0.010 0.000 1.031 123 I CA -0.068 61.244 61.300 0.020 0.000 1.293 123 I CB 1.077 39.053 38.000 -0.041 0.000 1.403 123 I HN 0.272 nan 8.210 nan 0.000 0.484 124 E N 6.524 126.711 120.200 -0.022 0.000 2.390 124 E HA 0.330 4.680 4.350 0.000 0.000 0.261 124 E C -0.891 175.637 176.600 -0.120 0.000 1.076 124 E CA -0.249 56.131 56.400 -0.033 0.000 0.905 124 E CB 0.905 30.611 29.700 0.009 0.000 0.984 124 E HN 0.453 nan 8.360 nan 0.000 0.427 125 I N 4.998 125.509 120.570 -0.098 0.000 2.466 125 I HA 0.183 4.354 4.170 0.000 0.000 0.279 125 I C -0.816 175.214 176.117 -0.144 0.000 1.033 125 I CA -0.824 60.395 61.300 -0.137 0.000 1.123 125 I CB 1.065 39.009 38.000 -0.093 0.000 1.237 125 I HN 0.383 nan 8.210 nan 0.000 0.460 126 I N 5.949 126.379 120.570 -0.233 0.000 2.347 126 I HA 0.234 4.404 4.170 0.000 0.000 0.294 126 I C 0.577 176.569 176.117 -0.209 0.000 1.090 126 I CA -0.288 60.858 61.300 -0.258 0.000 1.314 126 I CB -0.252 37.432 38.000 -0.527 0.000 1.423 126 I HN 0.476 nan 8.210 nan 0.000 0.503 127 R N 4.484 124.904 120.500 -0.133 0.000 2.234 127 R HA 0.672 5.013 4.340 0.000 0.000 0.324 127 R C 0.562 176.796 176.300 -0.110 0.000 1.054 127 R CA -0.188 55.842 56.100 -0.116 0.000 0.912 127 R CB 1.138 31.392 30.300 -0.076 0.000 1.030 127 R HN 0.955 nan 8.270 nan 0.000 0.455 128 G N 0.932 109.651 108.800 -0.136 0.000 2.369 128 G HA2 -0.099 3.861 3.960 0.000 0.000 0.293 128 G HA3 -0.099 3.861 3.960 0.000 0.000 0.293 128 G C -1.913 172.914 174.900 -0.121 0.000 1.301 128 G CA -1.027 44.008 45.100 -0.108 0.000 0.913 128 G HN 0.670 nan 8.290 nan 0.000 0.540 129 H N 0.420 119.406 119.070 -0.141 0.000 2.705 129 H HA 0.719 5.275 4.556 0.000 0.000 0.291 129 H C 0.561 175.821 175.328 -0.113 0.000 1.085 129 H CA 0.587 56.560 56.048 -0.125 0.000 1.357 129 H CB 0.811 30.519 29.762 -0.090 0.000 1.419 129 H HN 0.870 nan 8.280 nan 0.000 0.462 130 A N 4.052 126.490 122.820 -0.637 0.000 2.316 130 A HA 0.743 5.063 4.320 0.000 0.000 0.284 130 A C -0.545 176.746 177.584 -0.489 0.000 1.115 130 A CA 0.083 51.837 52.037 -0.471 0.000 0.812 130 A CB 0.277 19.009 19.000 -0.447 0.000 1.064 130 A HN 0.915 nan 8.150 nan 0.000 0.489 131 A N 0.998 123.658 122.820 -0.267 0.000 2.549 131 A HA 0.721 5.041 4.320 0.000 0.000 0.297 131 A C -0.888 176.595 177.584 -0.168 0.000 1.061 131 A CA -0.583 51.379 52.037 -0.125 0.000 0.690 131 A CB 0.593 19.643 19.000 0.083 0.000 1.287 131 A HN 0.645 nan 8.150 nan 0.000 0.402 132 F N 0.981 120.943 119.950 0.020 0.000 2.403 132 F HA 0.532 5.060 4.527 0.000 0.000 0.320 132 F C 1.626 177.444 175.800 0.030 0.000 1.176 132 F CA 0.979 58.992 58.000 0.022 0.000 1.206 132 F CB 1.497 40.505 39.000 0.013 0.000 1.235 132 F HN 0.724 nan 8.300 nan 0.000 0.565 133 T N -2.982 111.723 114.554 0.252 0.000 2.841 133 T HA 0.326 4.676 4.350 0.000 0.000 0.276 133 T C 0.644 175.414 174.700 0.116 0.000 1.003 133 T CA -0.584 61.602 62.100 0.143 0.000 0.995 133 T CB 1.241 70.172 68.868 0.104 0.000 1.260 133 T HN 0.370 nan 8.240 nan 0.000 0.581 134 S N -0.004 115.741 115.700 0.075 0.000 2.470 134 S HA 0.071 4.541 4.470 0.000 0.000 0.225 134 S C 0.383 175.009 174.600 0.043 0.000 1.006 134 S CA -0.046 58.184 58.200 0.051 0.000 0.934 134 S CB -0.428 62.795 63.200 0.038 0.000 0.778 134 S HN 0.695 nan 8.310 nan 0.000 0.517 135 D N 3.235 123.665 120.400 0.050 0.000 2.648 135 D HA -0.033 4.607 4.640 0.000 0.000 0.229 135 D C -1.390 174.932 176.300 0.036 0.000 1.119 135 D CA -0.369 53.655 54.000 0.041 0.000 0.850 135 D CB 0.542 41.371 40.800 0.049 0.000 1.169 135 D HN 0.169 nan 8.370 nan 0.000 0.489 136 P HA -0.196 nan 4.420 nan 0.000 0.212 136 P C 0.051 177.361 177.300 0.015 0.000 1.178 136 P CA 1.428 64.535 63.100 0.013 0.000 0.915 136 P CB 0.028 31.733 31.700 0.008 0.000 0.788 137 K N 1.139 121.552 120.400 0.022 0.000 2.447 137 K HA 0.192 4.512 4.320 0.000 0.000 0.281 137 K C -2.501 174.131 176.600 0.053 0.000 1.031 137 K CA -1.780 54.524 56.287 0.028 0.000 1.019 137 K CB -1.624 30.893 32.500 0.029 0.000 0.918 137 K HN 0.094 nan 8.250 nan 0.000 0.476 138 P HA -0.079 nan 4.420 nan 0.000 0.253 138 P C -0.997 176.406 177.300 0.171 0.000 1.159 138 P CA 0.536 63.702 63.100 0.109 0.000 0.779 138 P CB 0.384 32.134 31.700 0.082 0.000 0.745 139 T N 4.132 118.819 114.554 0.222 0.000 2.933 139 T HA 0.640 4.990 4.350 0.000 0.000 0.305 139 T C -0.058 174.758 174.700 0.193 0.000 1.092 139 T CA -0.546 61.664 62.100 0.183 0.000 1.008 139 T CB 0.907 69.846 68.868 0.118 0.000 1.102 139 T HN 0.271 nan 8.240 nan 0.000 0.469 140 I N -0.422 120.197 120.570 0.083 0.000 2.910 140 I HA 0.853 5.023 4.170 0.000 0.000 0.310 140 I C -0.810 175.337 176.117 0.050 0.000 1.043 140 I CA -0.847 60.409 61.300 -0.074 0.000 1.053 140 I CB 2.430 40.219 38.000 -0.351 0.000 1.242 140 I HN 0.595 nan 8.210 nan 0.000 0.452 141 E N 3.620 123.830 120.200 0.016 0.000 2.283 141 E HA 0.448 4.798 4.350 0.000 0.000 0.258 141 E C -1.945 174.700 176.600 0.074 0.000 0.893 141 E CA -0.682 55.778 56.400 0.099 0.000 0.798 141 E CB 2.191 31.932 29.700 0.068 0.000 1.242 141 E HN 0.616 nan 8.360 nan 0.000 0.414 142 V N 3.520 123.529 119.914 0.158 0.000 2.333 142 V HA 0.203 4.323 4.120 0.000 0.000 0.274 142 V C 0.412 176.575 176.094 0.116 0.000 1.028 142 V CA -0.534 61.800 62.300 0.056 0.000 0.851 142 V CB 0.969 32.736 31.823 -0.095 0.000 1.000 142 V HN 0.886 nan 8.190 nan 0.000 0.456 143 S N 4.412 120.154 115.700 0.070 0.000 3.797 143 S HA -0.177 4.294 4.470 0.000 0.000 0.374 143 S C 1.481 176.118 174.600 0.062 0.000 0.970 143 S CA 1.309 59.545 58.200 0.061 0.000 1.177 143 S CB -1.286 61.945 63.200 0.050 0.000 0.891 143 S HN 2.131 nan 8.310 nan 0.000 0.491 144 G N -0.168 108.666 108.800 0.057 0.000 2.304 144 G HA2 -0.325 3.635 3.960 0.000 0.000 0.252 144 G HA3 -0.325 3.635 3.960 0.000 0.000 0.252 144 G C 0.019 174.940 174.900 0.034 0.000 1.014 144 G CA 0.814 45.939 45.100 0.040 0.000 0.619 144 G HN 0.641 nan 8.290 nan 0.000 0.525 145 K N 0.743 121.179 120.400 0.060 0.000 2.098 145 K HA 0.559 4.879 4.320 0.000 0.000 0.261 145 K C 0.028 176.625 176.600 -0.005 0.000 0.987 145 K CA -0.350 55.940 56.287 0.004 0.000 0.916 145 K CB 1.246 33.766 32.500 0.033 0.000 1.039 145 K HN 0.221 nan 8.250 nan 0.000 0.455 146 K N 2.029 122.309 120.400 -0.200 0.000 2.259 146 K HA 0.408 4.728 4.320 0.000 0.000 0.252 146 K C -1.130 175.225 176.600 -0.409 0.000 0.936 146 K CA -0.748 55.456 56.287 -0.140 0.000 0.810 146 K CB 1.329 33.795 32.500 -0.058 0.000 1.143 146 K HN 0.399 nan 8.250 nan 0.000 0.427 147 Y N -0.450 119.877 120.300 0.046 0.000 2.512 147 Y HA 0.435 4.985 4.550 0.000 0.000 0.348 147 Y C 0.371 176.325 175.900 0.091 0.000 0.990 147 Y CA -0.773 57.388 58.100 0.102 0.000 1.033 147 Y CB 2.532 41.060 38.460 0.114 0.000 1.259 147 Y HN 0.584 nan 8.280 nan 0.000 0.461 148 T N 0.564 115.275 114.554 0.262 0.000 2.812 148 T HA 0.951 5.301 4.350 0.000 0.000 0.294 148 T C -1.699 173.142 174.700 0.234 0.000 1.159 148 T CA -0.231 61.988 62.100 0.198 0.000 1.008 148 T CB 1.515 70.457 68.868 0.125 0.000 1.289 148 T HN 1.188 nan 8.240 nan 0.000 0.514 149 A N 1.708 124.646 122.820 0.197 0.000 2.583 149 A HA 0.702 5.022 4.320 0.000 0.000 0.292 149 A C -2.545 175.131 177.584 0.153 0.000 1.045 149 A CA -0.882 51.289 52.037 0.223 0.000 0.672 149 A CB 0.681 19.864 19.000 0.305 0.000 1.283 149 A HN 0.564 nan 8.150 nan 0.000 0.419 150 P HA 0.027 nan 4.420 nan 0.000 0.229 150 P C -0.255 176.835 177.300 -0.351 0.000 1.160 150 P CA 1.185 64.196 63.100 -0.148 0.000 0.777 150 P CB -0.009 31.570 31.700 -0.203 0.000 0.814 151 H N -0.285 119.002 119.070 0.361 0.000 3.018 151 H HA 0.412 4.969 4.556 0.000 0.000 0.334 151 H C -0.288 175.339 175.328 0.499 0.000 0.983 151 H CA -0.628 55.731 56.048 0.519 0.000 1.363 151 H CB 1.589 31.678 29.762 0.545 0.000 1.668 151 H HN -0.013 nan 8.280 nan 0.000 0.513 152 I N 3.909 124.777 120.570 0.498 0.000 2.404 152 I HA 0.166 4.336 4.170 0.000 0.000 0.293 152 I C -0.537 175.790 176.117 0.351 0.000 0.992 152 I CA -0.955 60.519 61.300 0.289 0.000 1.149 152 I CB 2.313 40.464 38.000 0.253 0.000 1.315 152 I HN 0.212 nan 8.210 nan 0.000 0.446 153 L N 8.171 129.462 121.223 0.113 0.000 2.305 153 L HA 0.577 4.918 4.340 0.000 0.000 0.284 153 L C -0.834 176.073 176.870 0.062 0.000 1.013 153 L CA -0.075 54.855 54.840 0.151 0.000 0.819 153 L CB 1.216 43.264 42.059 -0.019 0.000 1.227 153 L HN 0.390 nan 8.230 nan 0.000 0.417 154 I N 5.803 126.452 120.570 0.132 0.000 2.304 154 I HA 0.547 4.717 4.170 0.000 0.000 0.291 154 I C 0.243 176.402 176.117 0.070 0.000 1.018 154 I CA -0.220 61.138 61.300 0.098 0.000 1.260 154 I CB 1.425 39.522 38.000 0.161 0.000 1.390 154 I HN 0.831 nan 8.210 nan 0.000 0.475 155 A N 3.665 126.496 122.820 0.019 0.000 3.410 155 A HA 0.296 4.616 4.320 0.000 0.000 0.276 155 A C 0.756 178.344 177.584 0.007 0.000 0.995 155 A CA -0.378 51.672 52.037 0.021 0.000 0.934 155 A CB -0.226 18.773 19.000 -0.002 0.000 1.191 155 A HN 0.742 nan 8.150 nan 0.000 0.511 156 T N -2.880 111.688 114.554 0.023 0.000 3.100 156 T HA 0.439 4.789 4.350 0.000 0.000 0.253 156 T C 1.400 176.127 174.700 0.045 0.000 1.118 156 T CA 1.135 63.249 62.100 0.023 0.000 1.058 156 T CB -0.150 68.733 68.868 0.025 0.000 0.953 156 T HN 2.085 nan 8.240 nan 0.000 0.515 157 G N 0.628 109.463 108.800 0.057 0.000 2.547 157 G HA2 0.217 4.177 3.960 0.000 0.000 0.271 157 G HA3 0.217 4.177 3.960 0.000 0.000 0.271 157 G C 0.138 175.079 174.900 0.068 0.000 1.209 157 G CA -0.228 44.913 45.100 0.069 0.000 0.959 157 G HN 1.349 nan 8.290 nan 0.000 0.563 158 G N -1.973 106.866 108.800 0.065 0.000 2.870 158 G HA2 0.941 4.901 3.960 0.000 0.000 0.299 158 G HA3 0.941 4.901 3.960 0.000 0.000 0.299 158 G C -0.548 174.378 174.900 0.044 0.000 1.324 158 G CA 0.165 45.295 45.100 0.051 0.000 0.808 158 G HN 1.875 nan 8.290 nan 0.000 0.535 159 M N -1.253 118.367 119.600 0.034 0.000 2.534 159 M HA 0.525 5.005 4.480 0.000 0.000 0.280 159 M C -3.127 173.193 176.300 0.032 0.000 1.217 159 M CA -1.971 53.349 55.300 0.033 0.000 0.893 159 M CB 2.542 35.152 32.600 0.018 0.000 1.730 159 M HN 0.282 nan 8.290 nan 0.000 0.483 160 P HA 0.073 nan 4.420 nan 0.000 0.267 160 P C -0.535 176.778 177.300 0.021 0.000 1.209 160 P CA 0.209 63.337 63.100 0.045 0.000 0.763 160 P CB 0.660 32.402 31.700 0.071 0.000 0.816 161 S N 2.341 118.047 115.700 0.009 0.000 2.586 161 S HA 0.558 5.028 4.470 0.000 0.000 0.274 161 S C 0.010 174.572 174.600 -0.063 0.000 1.281 161 S CA -0.379 57.803 58.200 -0.030 0.000 1.035 161 S CB 0.475 63.657 63.200 -0.030 0.000 0.962 161 S HN 0.437 nan 8.310 nan 0.000 0.512 162 T N 2.989 117.456 114.554 -0.144 0.000 2.900 162 T HA 0.609 4.959 4.350 0.000 0.000 0.295 162 T C -2.794 171.679 174.700 -0.379 0.000 1.044 162 T CA -1.096 60.812 62.100 -0.320 0.000 0.995 162 T CB 1.596 70.312 68.868 -0.253 0.000 1.072 162 T HN 0.661 nan 8.240 nan 0.000 0.473 163 P HA 0.181 nan 4.420 nan 0.000 0.276 163 P C -0.649 176.494 177.300 -0.260 0.000 1.230 163 P CA -0.433 62.413 63.100 -0.423 0.000 0.776 163 P CB 0.511 31.846 31.700 -0.609 0.000 0.888 164 H N 2.027 120.982 119.070 -0.192 0.000 2.764 164 H HA 0.017 4.573 4.556 0.000 0.000 0.341 164 H C 1.069 176.336 175.328 -0.102 0.000 1.072 164 H CA 0.381 56.355 56.048 -0.124 0.000 1.444 164 H CB 0.944 30.655 29.762 -0.086 0.000 1.458 164 H HN 0.450 nan 8.280 nan 0.000 0.572 165 E N 2.065 122.392 120.200 0.212 0.000 2.333 165 E HA -0.186 4.164 4.350 0.000 0.000 0.200 165 E C 1.973 178.651 176.600 0.129 0.000 1.010 165 E CA 1.405 57.888 56.400 0.138 0.000 0.841 165 E CB 0.215 29.983 29.700 0.113 0.000 0.757 165 E HN 0.717 nan 8.360 nan 0.000 0.508 166 S N 0.233 116.022 115.700 0.149 0.000 2.354 166 S HA -0.303 4.167 4.470 0.000 0.000 0.219 166 S C 1.888 176.474 174.600 -0.024 0.000 1.035 166 S CA 1.413 59.588 58.200 -0.042 0.000 1.037 166 S CB -0.503 62.539 63.200 -0.263 0.000 0.956 166 S HN 0.256 nan 8.310 nan 0.000 0.428 167 Q N 1.136 120.922 119.800 -0.024 0.000 2.137 167 Q HA 0.370 4.711 4.340 0.000 0.000 0.198 167 Q C 0.594 176.595 176.000 0.001 0.000 0.960 167 Q CA 0.723 56.516 55.803 -0.017 0.000 0.847 167 Q CB -0.319 28.404 28.738 -0.025 0.000 0.915 167 Q HN 0.615 nan 8.270 nan 0.000 0.448 168 I N 3.283 123.854 120.570 0.002 0.000 2.557 168 I HA 0.257 4.427 4.170 0.000 0.000 0.277 168 I C -2.400 173.742 176.117 0.043 0.000 1.106 168 I CA -2.553 58.761 61.300 0.023 0.000 1.180 168 I CB 1.280 39.280 38.000 -0.000 0.000 1.392 168 I HN -0.076 nan 8.210 nan 0.000 0.506 169 P HA 0.019 nan 4.420 nan 0.000 0.261 169 P C 0.864 178.206 177.300 0.071 0.000 1.203 169 P CA 0.941 64.073 63.100 0.052 0.000 0.767 169 P CB 0.774 32.499 31.700 0.041 0.000 0.785 170 G N 3.274 112.119 108.800 0.074 0.000 2.179 170 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 170 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 170 G C 1.053 176.048 174.900 0.158 0.000 0.990 170 G CA 0.288 45.446 45.100 0.096 0.000 0.646 170 G HN 0.636 nan 8.290 nan 0.000 0.517 171 A N 1.025 123.931 122.820 0.144 0.000 1.940 171 A HA 0.121 4.441 4.320 0.000 0.000 0.219 171 A C 2.711 180.437 177.584 0.236 0.000 1.176 171 A CA 2.849 55.000 52.037 0.189 0.000 0.631 171 A CB -0.803 18.105 19.000 -0.154 0.000 0.814 171 A HN 1.796 nan 8.150 nan 0.000 0.446 172 S N -0.178 115.581 115.700 0.098 0.000 2.474 172 S HA -0.018 4.452 4.470 0.000 0.000 0.235 172 S C 1.722 176.410 174.600 0.148 0.000 0.997 172 S CA 1.109 59.363 58.200 0.090 0.000 0.949 172 S CB -0.678 62.533 63.200 0.019 0.000 0.766 172 S HN 0.475 nan 8.310 nan 0.000 0.517 173 L N 1.135 122.454 121.223 0.161 0.000 2.191 173 L HA 0.067 4.407 4.340 0.000 0.000 0.212 173 L C 1.780 178.723 176.870 0.122 0.000 1.103 173 L CA 0.667 55.577 54.840 0.117 0.000 0.769 173 L CB -1.117 40.996 42.059 0.091 0.000 0.908 173 L HN 0.514 nan 8.230 nan 0.000 0.438 174 G N -0.293 108.645 108.800 0.229 0.000 2.522 174 G HA2 0.525 4.485 3.960 0.000 0.000 0.304 174 G HA3 0.525 4.485 3.960 0.000 0.000 0.304 174 G C -0.346 174.657 174.900 0.170 0.000 1.210 174 G CA -0.554 44.607 45.100 0.101 0.000 0.960 174 G HN 0.148 nan 8.290 nan 0.000 0.497 175 I N -2.296 118.309 120.570 0.058 0.000 3.205 175 I HA 0.877 5.047 4.170 0.000 0.000 0.310 175 I C 0.418 176.625 176.117 0.151 0.000 1.089 175 I CA -0.893 60.474 61.300 0.110 0.000 1.023 175 I CB 2.248 40.284 38.000 0.059 0.000 1.269 175 I HN 0.632 nan 8.210 nan 0.000 0.512 176 T N -1.751 112.890 114.554 0.144 0.000 2.762 176 T HA 0.321 4.671 4.350 0.000 0.000 0.272 176 T C 1.012 175.773 174.700 0.100 0.000 0.982 176 T CA -0.011 62.172 62.100 0.138 0.000 1.013 176 T CB 1.004 69.959 68.868 0.145 0.000 1.309 176 T HN 0.806 nan 8.240 nan 0.000 0.572 177 S N 0.315 116.063 115.700 0.081 0.000 2.383 177 S HA -0.167 4.303 4.470 0.000 0.000 0.229 177 S C 1.311 176.030 174.600 0.197 0.000 1.030 177 S CA 1.532 59.769 58.200 0.061 0.000 1.002 177 S CB -0.994 62.272 63.200 0.110 0.000 0.829 177 S HN 0.715 nan 8.310 nan 0.000 0.467 178 D N 2.330 122.881 120.400 0.252 0.000 2.104 178 D HA -0.005 4.635 4.640 0.000 0.000 0.194 178 D C 2.174 178.622 176.300 0.247 0.000 0.994 178 D CA 1.515 55.699 54.000 0.306 0.000 0.830 178 D CB -1.115 39.791 40.800 0.176 0.000 0.959 178 D HN 0.575 nan 8.370 nan 0.000 0.452 179 G N -0.455 108.442 108.800 0.161 0.000 2.509 179 G HA2 -0.219 3.742 3.960 0.000 0.000 0.218 179 G HA3 -0.219 3.742 3.960 0.000 0.000 0.218 179 G C 1.358 176.319 174.900 0.101 0.000 1.124 179 G CA 0.009 45.180 45.100 0.118 0.000 0.776 179 G HN 0.222 nan 8.290 nan 0.000 0.547 180 F N 1.074 120.960 119.950 -0.107 0.000 2.146 180 F HA 0.123 4.650 4.527 0.000 0.000 0.298 180 F C 1.737 177.431 175.800 -0.177 0.000 1.096 180 F CA 0.628 58.496 58.000 -0.219 0.000 1.275 180 F CB -0.101 38.621 39.000 -0.465 0.000 1.008 180 F HN 0.099 nan 8.300 nan 0.000 0.480 181 F N 0.395 120.451 119.950 0.177 0.000 2.771 181 F HA 0.031 4.558 4.527 0.000 0.000 0.299 181 F C 1.954 177.778 175.800 0.040 0.000 1.177 181 F CA 0.599 58.641 58.000 0.070 0.000 1.450 181 F CB -0.821 38.258 39.000 0.131 0.000 1.114 181 F HN 0.121 nan 8.300 nan 0.000 0.587 182 Q N -0.539 119.341 119.800 0.132 0.000 2.317 182 Q HA 0.233 4.573 4.340 0.000 0.000 0.220 182 Q C 0.394 176.426 176.000 0.053 0.000 0.873 182 Q CA -0.107 55.754 55.803 0.098 0.000 0.936 182 Q CB 0.518 29.307 28.738 0.084 0.000 1.105 182 Q HN 0.294 nan 8.270 nan 0.000 0.520 183 L N 1.507 122.731 121.223 0.003 0.000 2.499 183 L HA -0.030 4.310 4.340 0.000 0.000 0.273 183 L C 0.954 177.863 176.870 0.066 0.000 1.195 183 L CA 0.696 55.499 54.840 -0.061 0.000 0.882 183 L CB 0.509 42.428 42.059 -0.234 0.000 1.133 183 L HN 0.232 nan 8.230 nan 0.000 0.483 184 E N 1.439 121.610 120.200 -0.049 0.000 2.498 184 E HA 0.093 4.443 4.350 0.000 0.000 0.203 184 E C -0.453 176.097 176.600 -0.083 0.000 1.013 184 E CA 0.081 56.501 56.400 0.033 0.000 0.927 184 E CB 0.668 30.379 29.700 0.019 0.000 1.012 184 E HN 0.513 nan 8.360 nan 0.000 0.482 185 E N 0.170 120.107 120.200 -0.438 0.000 2.392 185 E HA 0.166 4.517 4.350 0.000 0.000 0.279 185 E C -1.236 174.797 176.600 -0.944 0.000 0.964 185 E CA -0.914 55.196 56.400 -0.483 0.000 0.777 185 E CB 1.742 31.291 29.700 -0.251 0.000 1.249 185 E HN -0.020 nan 8.360 nan 0.000 0.449 186 L N 2.695 123.457 121.223 -0.768 0.000 2.410 186 L HA 0.321 4.661 4.340 0.000 0.000 0.273 186 L C -2.333 174.273 176.870 -0.439 0.000 1.144 186 L CA -0.899 53.464 54.840 -0.796 0.000 0.863 186 L CB 0.169 42.138 42.059 -0.149 0.000 1.140 186 L HN 0.196 nan 8.230 nan 0.000 0.463 187 P HA 0.180 nan 4.420 nan 0.000 0.267 187 P C 0.504 177.726 177.300 -0.130 0.000 1.205 187 P CA 0.089 63.055 63.100 -0.224 0.000 0.765 187 P CB 1.097 32.690 31.700 -0.177 0.000 0.828 188 G N 3.163 111.904 108.800 -0.099 0.000 2.414 188 G HA2 -0.145 3.815 3.960 0.000 0.000 0.215 188 G HA3 -0.145 3.815 3.960 0.000 0.000 0.215 188 G C 0.512 175.385 174.900 -0.046 0.000 1.188 188 G CA 0.539 45.604 45.100 -0.059 0.000 0.783 188 G HN 0.418 nan 8.290 nan 0.000 0.537 189 R N 0.237 120.705 120.500 -0.053 0.000 2.343 189 R HA 0.610 4.951 4.340 0.000 0.000 0.320 189 R C -1.256 175.009 176.300 -0.058 0.000 0.956 189 R CA -0.202 55.870 56.100 -0.047 0.000 0.836 189 R CB 1.395 31.668 30.300 -0.045 0.000 1.151 189 R HN 0.067 nan 8.270 nan 0.000 0.450 190 S N 2.451 118.120 115.700 -0.051 0.000 2.503 190 S HA 0.675 5.146 4.470 0.000 0.000 0.301 190 S C -1.368 173.189 174.600 -0.072 0.000 1.087 190 S CA -0.656 57.508 58.200 -0.059 0.000 1.042 190 S CB 1.895 65.075 63.200 -0.033 0.000 1.043 190 S HN 0.350 nan 8.310 nan 0.000 0.489 191 V N 4.172 124.024 119.914 -0.104 0.000 2.577 191 V HA 0.538 4.658 4.120 0.000 0.000 0.303 191 V C -0.929 175.064 176.094 -0.168 0.000 1.042 191 V CA -0.485 61.742 62.300 -0.123 0.000 0.872 191 V CB 1.602 33.344 31.823 -0.135 0.000 0.998 191 V HN 0.787 nan 8.190 nan 0.000 0.423 192 I N 4.760 125.243 120.570 -0.145 0.000 2.465 192 I HA 0.528 4.698 4.170 0.000 0.000 0.291 192 I C -0.704 175.330 176.117 -0.138 0.000 1.014 192 I CA -0.977 60.228 61.300 -0.160 0.000 1.093 192 I CB 2.294 40.223 38.000 -0.119 0.000 1.267 192 I HN 0.257 nan 8.210 nan 0.000 0.431 193 V N 5.057 124.879 119.914 -0.154 0.000 2.311 193 V HA 0.899 5.019 4.120 0.000 0.000 0.275 193 V C 0.347 176.458 176.094 0.028 0.000 1.022 193 V CA -0.297 61.972 62.300 -0.052 0.000 0.830 193 V CB 0.632 32.440 31.823 -0.026 0.000 1.012 193 V HN 1.040 nan 8.190 nan 0.000 0.452 194 G N 3.371 112.180 108.800 0.015 0.000 2.358 194 G HA2 0.550 4.510 3.960 0.000 0.000 0.303 194 G HA3 0.550 4.510 3.960 0.000 0.000 0.303 194 G C -0.418 174.477 174.900 -0.008 0.000 1.537 194 G CA 0.096 45.208 45.100 0.020 0.000 0.928 194 G HN 1.012 nan 8.290 nan 0.000 0.656 195 A N -0.405 122.413 122.820 -0.004 0.000 2.603 195 A HA 0.770 5.090 4.320 0.000 0.000 0.277 195 A C 1.071 178.644 177.584 -0.018 0.000 1.158 195 A CA 1.183 53.209 52.037 -0.018 0.000 0.962 195 A CB 0.066 19.059 19.000 -0.012 0.000 1.189 195 A HN 1.937 nan 8.150 nan 0.000 0.552 196 G N -1.491 107.298 108.800 -0.018 0.000 2.537 196 G HA2 0.372 4.332 3.960 0.000 0.000 0.297 196 G HA3 0.372 4.332 3.960 0.000 0.000 0.297 196 G C 0.691 175.574 174.900 -0.028 0.000 1.310 196 G CA 0.072 45.175 45.100 0.006 0.000 1.027 196 G HN 0.575 nan 8.290 nan 0.000 0.505 197 Y N -0.734 119.573 120.300 0.012 0.000 2.165 197 Y HA -0.140 4.410 4.550 0.000 0.000 0.286 197 Y C 2.286 178.190 175.900 0.007 0.000 1.155 197 Y CA 1.667 59.758 58.100 -0.014 0.000 1.164 197 Y CB -0.523 37.959 38.460 0.037 0.000 0.978 197 Y HN 0.236 nan 8.280 nan 0.000 0.513 198 I N 1.134 121.308 120.570 -0.660 0.000 2.179 198 I HA -0.292 3.879 4.170 0.000 0.000 0.242 198 I C 2.901 178.902 176.117 -0.193 0.000 1.088 198 I CA 1.326 62.379 61.300 -0.412 0.000 1.357 198 I CB -0.942 36.792 38.000 -0.443 0.000 1.051 198 I HN 0.436 nan 8.210 nan 0.000 0.409 199 A N 0.739 123.459 122.820 -0.166 0.000 1.873 199 A HA -0.191 4.129 4.320 0.000 0.000 0.218 199 A C 2.455 179.991 177.584 -0.080 0.000 1.193 199 A CA 2.183 54.154 52.037 -0.110 0.000 0.629 199 A CB -1.126 17.829 19.000 -0.076 0.000 0.826 199 A HN 0.250 nan 8.150 nan 0.000 0.447 200 V N 0.069 119.952 119.914 -0.052 0.000 2.343 200 V HA -0.283 3.838 4.120 0.000 0.000 0.247 200 V C 2.453 178.566 176.094 0.031 0.000 1.051 200 V CA 2.363 64.654 62.300 -0.014 0.000 1.036 200 V CB -0.889 30.922 31.823 -0.019 0.000 0.654 200 V HN 0.645 nan 8.190 nan 0.000 0.451 201 E N -0.576 119.654 120.200 0.049 0.000 2.047 201 E HA -0.200 4.150 4.350 0.000 0.000 0.191 201 E C 2.332 178.956 176.600 0.039 0.000 0.987 201 E CA 1.341 57.810 56.400 0.114 0.000 0.799 201 E CB -0.205 29.589 29.700 0.157 0.000 0.752 201 E HN 0.403 nan 8.360 nan 0.000 0.449 202 M N 0.468 119.995 119.600 -0.121 0.000 2.080 202 M HA -0.129 4.351 4.480 0.000 0.000 0.260 202 M C 2.502 178.732 176.300 -0.118 0.000 1.068 202 M CA 1.341 56.463 55.300 -0.296 0.000 1.109 202 M CB -1.155 31.186 32.600 -0.431 0.000 1.342 202 M HN 0.104 nan 8.290 nan 0.000 0.405 203 A N 0.300 123.082 122.820 -0.062 0.000 1.933 203 A HA -0.006 4.315 4.320 0.000 0.000 0.218 203 A C 2.460 180.059 177.584 0.025 0.000 1.175 203 A CA 1.967 53.992 52.037 -0.020 0.000 0.628 203 A CB -1.407 17.578 19.000 -0.025 0.000 0.814 203 A HN 0.534 nan 8.150 nan 0.000 0.444 204 G N -0.270 108.577 108.800 0.078 0.000 2.422 204 G HA2 -0.102 3.858 3.960 0.000 0.000 0.218 204 G HA3 -0.102 3.858 3.960 0.000 0.000 0.218 204 G C 1.495 176.450 174.900 0.092 0.000 1.140 204 G CA 1.052 46.232 45.100 0.134 0.000 0.775 204 G HN 0.485 nan 8.290 nan 0.000 0.545 205 I N -0.021 120.642 120.570 0.156 0.000 2.277 205 I HA -0.012 4.158 4.170 0.000 0.000 0.243 205 I C 2.653 178.859 176.117 0.148 0.000 1.094 205 I CA 0.471 61.871 61.300 0.166 0.000 1.393 205 I CB -0.169 37.989 38.000 0.263 0.000 1.078 205 I HN 0.095 nan 8.210 nan 0.000 0.417 206 L N -0.177 121.161 121.223 0.191 0.000 2.046 206 L HA -0.214 4.127 4.340 0.000 0.000 0.208 206 L C 2.767 179.694 176.870 0.095 0.000 1.077 206 L CA 1.410 56.380 54.840 0.217 0.000 0.747 206 L CB -0.484 41.685 42.059 0.183 0.000 0.896 206 L HN 0.236 nan 8.230 nan 0.000 0.432 207 S N -0.446 115.274 115.700 0.033 0.000 2.356 207 S HA -0.175 4.295 4.470 0.000 0.000 0.223 207 S C 2.125 176.698 174.600 -0.045 0.000 1.032 207 S CA 1.256 59.450 58.200 -0.009 0.000 1.005 207 S CB -0.115 63.071 63.200 -0.024 0.000 0.867 207 S HN 0.432 nan 8.310 nan 0.000 0.449 208 A N 1.254 124.006 122.820 -0.115 0.000 1.933 208 A HA 0.102 4.422 4.320 0.000 0.000 0.218 208 A C 2.005 179.497 177.584 -0.154 0.000 1.175 208 A CA 1.226 53.148 52.037 -0.191 0.000 0.628 208 A CB -0.692 18.069 19.000 -0.398 0.000 0.814 208 A HN 0.585 nan 8.150 nan 0.000 0.444 209 L N -1.320 119.823 121.223 -0.134 0.000 2.610 209 L HA 0.162 4.503 4.340 0.000 0.000 0.232 209 L C 1.660 178.531 176.870 0.002 0.000 1.149 209 L CA 0.572 55.301 54.840 -0.185 0.000 0.872 209 L CB -0.219 41.711 42.059 -0.216 0.000 0.992 209 L HN 0.636 nan 8.230 nan 0.000 0.447 210 G N -1.122 107.695 108.800 0.028 0.000 2.231 210 G HA2 -0.248 3.713 3.960 0.000 0.000 0.206 210 G HA3 -0.248 3.713 3.960 0.000 0.000 0.206 210 G C 0.397 175.327 174.900 0.050 0.000 0.996 210 G CA 0.150 45.287 45.100 0.061 0.000 0.645 210 G HN 0.271 nan 8.290 nan 0.000 0.498 211 S N 0.205 115.935 115.700 0.050 0.000 2.564 211 S HA 0.508 4.979 4.470 0.000 0.000 0.278 211 S C 0.477 175.080 174.600 0.005 0.000 1.333 211 S CA -0.012 58.201 58.200 0.021 0.000 1.048 211 S CB 0.957 64.170 63.200 0.021 0.000 0.900 211 S HN 0.414 nan 8.310 nan 0.000 0.505 212 K N 3.502 123.897 120.400 -0.008 0.000 2.278 212 K HA 0.251 4.571 4.320 0.000 0.000 0.289 212 K C -0.499 176.089 176.600 -0.020 0.000 1.080 212 K CA 0.209 56.488 56.287 -0.014 0.000 0.934 212 K CB -0.472 32.018 32.500 -0.017 0.000 1.093 212 K HN 0.574 nan 8.250 nan 0.000 0.459 213 T N 1.989 116.532 114.554 -0.018 0.000 2.902 213 T HA 0.507 4.858 4.350 0.000 0.000 0.283 213 T C -0.612 174.070 174.700 -0.030 0.000 1.009 213 T CA -0.677 61.409 62.100 -0.024 0.000 1.051 213 T CB 1.276 70.135 68.868 -0.016 0.000 0.999 213 T HN 0.390 nan 8.240 nan 0.000 0.474 214 S N 1.660 117.336 115.700 -0.040 0.000 2.547 214 S HA 0.597 5.067 4.470 0.000 0.000 0.281 214 S C -1.431 173.139 174.600 -0.050 0.000 1.118 214 S CA -0.695 57.480 58.200 -0.041 0.000 0.947 214 S CB 1.467 64.641 63.200 -0.043 0.000 1.053 214 S HN 0.559 nan 8.310 nan 0.000 0.482 215 L N 3.704 124.901 121.223 -0.043 0.000 2.316 215 L HA 0.605 4.946 4.340 0.000 0.000 0.280 215 L C -0.680 176.165 176.870 -0.042 0.000 1.006 215 L CA -0.344 54.467 54.840 -0.048 0.000 0.836 215 L CB 1.074 43.108 42.059 -0.041 0.000 1.221 215 L HN 0.816 nan 8.230 nan 0.000 0.418 216 M N 7.284 126.858 119.600 -0.044 0.000 2.084 216 M HA 0.493 4.973 4.480 0.000 0.000 0.351 216 M C -0.907 175.384 176.300 -0.015 0.000 1.240 216 M CA -0.419 54.864 55.300 -0.028 0.000 1.083 216 M CB 0.437 33.021 32.600 -0.027 0.000 1.593 216 M HN 0.697 nan 8.290 nan 0.000 0.463 217 I N 1.785 122.340 120.570 -0.025 0.000 2.646 217 I HA 0.487 4.657 4.170 0.000 0.000 0.299 217 I C 0.222 176.308 176.117 -0.052 0.000 1.036 217 I CA -0.980 60.303 61.300 -0.027 0.000 1.074 217 I CB 2.045 40.016 38.000 -0.050 0.000 1.258 217 I HN 0.708 nan 8.210 nan 0.000 0.430 218 R N 2.133 122.626 120.500 -0.012 0.000 2.280 218 R HA 0.152 4.492 4.340 0.000 0.000 0.207 218 R C 0.299 176.376 176.300 -0.372 0.000 1.043 218 R CA 0.721 56.783 56.100 -0.063 0.000 1.006 218 R CB -0.238 30.092 30.300 0.050 0.000 0.885 218 R HN 0.698 nan 8.270 nan 0.000 0.467 219 H N -1.036 117.764 119.070 -0.450 0.000 3.971 219 H HA 0.070 4.626 4.556 0.000 0.000 0.370 219 H C 0.382 175.101 175.328 -1.016 0.000 1.647 219 H CA -0.434 55.061 56.048 -0.922 0.000 1.211 219 H CB 0.830 30.343 29.762 -0.416 0.000 1.343 219 H HN 0.005 nan 8.280 nan 0.000 0.748 220 D N 0.289 120.365 120.400 -0.540 0.000 2.355 220 D HA 0.073 4.713 4.640 0.000 0.000 0.206 220 D C 0.068 176.300 176.300 -0.113 0.000 1.010 220 D CA 0.605 54.443 54.000 -0.269 0.000 0.875 220 D CB 1.021 41.803 40.800 -0.030 0.000 0.966 220 D HN 0.195 nan 8.370 nan 0.000 0.512 221 K N 0.099 120.445 120.400 -0.091 0.000 2.480 221 K HA 0.532 4.852 4.320 0.000 0.000 0.258 221 K C -0.440 176.119 176.600 -0.068 0.000 0.990 221 K CA -1.124 55.126 56.287 -0.063 0.000 0.857 221 K CB 3.243 35.717 32.500 -0.043 0.000 1.384 221 K HN -0.058 nan 8.250 nan 0.000 0.446 222 V N -1.496 118.378 119.914 -0.065 0.000 3.336 222 V HA 0.420 4.541 4.120 0.000 0.000 0.314 222 V C 0.510 176.556 176.094 -0.080 0.000 1.088 222 V CA -0.948 61.310 62.300 -0.070 0.000 1.033 222 V CB 0.294 32.071 31.823 -0.077 0.000 1.181 222 V HN 0.817 nan 8.190 nan 0.000 0.449 223 L N -0.854 120.319 121.223 -0.083 0.000 3.941 223 L HA -0.232 4.108 4.340 0.000 0.000 0.455 223 L C 1.901 178.823 176.870 0.087 0.000 1.179 223 L CA 0.758 55.553 54.840 -0.075 0.000 0.782 223 L CB -1.272 40.471 42.059 -0.526 0.000 1.679 223 L HN 0.807 nan 8.230 nan 0.000 0.871 224 R N 0.281 120.809 120.500 0.047 0.000 2.249 224 R HA -0.137 4.203 4.340 0.000 0.000 0.230 224 R C 2.153 178.492 176.300 0.065 0.000 1.121 224 R CA 1.516 57.626 56.100 0.016 0.000 0.997 224 R CB -0.080 30.166 30.300 -0.090 0.000 0.867 224 R HN 0.735 nan 8.270 nan 0.000 0.465 225 S N -0.816 114.980 115.700 0.160 0.000 2.593 225 S HA 0.107 4.577 4.470 0.000 0.000 0.217 225 S C 0.298 174.929 174.600 0.052 0.000 0.966 225 S CA -0.371 57.878 58.200 0.082 0.000 0.914 225 S CB 0.059 63.283 63.200 0.041 0.000 0.776 225 S HN -0.043 nan 8.310 nan 0.000 0.523 226 F N 2.177 122.093 119.950 -0.056 0.000 2.403 226 F HA 0.499 5.026 4.527 0.000 0.000 0.326 226 F C 0.796 176.510 175.800 -0.144 0.000 1.099 226 F CA -1.768 56.184 58.000 -0.080 0.000 1.036 226 F CB 0.128 39.096 39.000 -0.055 0.000 1.336 226 F HN 0.026 nan 8.300 nan 0.000 0.497 227 D N -0.306 120.044 120.400 -0.083 0.000 2.443 227 D HA 0.057 4.697 4.640 0.000 0.000 0.239 227 D C 1.097 177.351 176.300 -0.077 0.000 1.136 227 D CA 0.617 54.474 54.000 -0.238 0.000 0.879 227 D CB 0.947 41.341 40.800 -0.676 0.000 1.195 227 D HN 0.505 nan 8.370 nan 0.000 0.443 228 S N 3.748 119.413 115.700 -0.059 0.000 2.392 228 S HA -0.367 4.103 4.470 0.000 0.000 0.232 228 S C 2.007 176.599 174.600 -0.014 0.000 1.041 228 S CA 1.418 59.604 58.200 -0.023 0.000 1.026 228 S CB -0.539 62.651 63.200 -0.016 0.000 0.845 228 S HN 0.760 nan 8.310 nan 0.000 0.465 229 M N 0.451 120.041 119.600 -0.017 0.000 2.279 229 M HA -0.048 4.433 4.480 0.000 0.000 0.264 229 M C 1.382 177.685 176.300 0.006 0.000 1.062 229 M CA 1.467 56.769 55.300 0.004 0.000 1.099 229 M CB -0.218 32.396 32.600 0.022 0.000 1.394 229 M HN 0.266 nan 8.290 nan 0.000 0.426 230 I N 0.280 120.852 120.570 0.003 0.000 2.339 230 I HA -0.140 4.030 4.170 0.000 0.000 0.245 230 I C 2.656 178.750 176.117 -0.040 0.000 1.096 230 I CA 1.466 62.765 61.300 -0.002 0.000 1.408 230 I CB -1.709 36.313 38.000 0.037 0.000 1.092 230 I HN 0.390 nan 8.210 nan 0.000 0.423 231 S N 0.202 115.885 115.700 -0.029 0.000 2.382 231 S HA -0.156 4.314 4.470 0.000 0.000 0.228 231 S C 1.986 176.563 174.600 -0.037 0.000 1.027 231 S CA 1.761 59.931 58.200 -0.050 0.000 0.991 231 S CB -1.139 62.047 63.200 -0.025 0.000 0.823 231 S HN 0.415 nan 8.310 nan 0.000 0.469 232 T N 2.493 117.036 114.554 -0.019 0.000 2.701 232 T HA -0.055 4.295 4.350 0.000 0.000 0.263 232 T C 1.831 176.524 174.700 -0.012 0.000 1.040 232 T CA 1.627 63.721 62.100 -0.011 0.000 1.147 232 T CB -0.716 68.152 68.868 -0.000 0.000 0.865 232 T HN 0.586 nan 8.240 nan 0.000 0.426 233 N N -0.061 118.632 118.700 -0.011 0.000 2.120 233 N HA -0.105 4.635 4.740 0.000 0.000 0.188 233 N C 2.060 177.559 175.510 -0.018 0.000 1.024 233 N CA 1.183 54.228 53.050 -0.009 0.000 0.852 233 N CB -0.465 38.020 38.487 -0.004 0.000 1.003 233 N HN 0.382 nan 8.380 nan 0.000 0.424 234 C N -0.407 118.872 119.300 -0.035 0.000 2.435 234 C HA -0.006 4.454 4.460 0.000 0.000 0.279 234 C C 2.424 177.393 174.990 -0.035 0.000 1.321 234 C CA 1.346 60.337 59.018 -0.045 0.000 1.752 234 C CB -1.502 26.181 27.740 -0.095 0.000 1.959 234 C HN 0.502 nan 8.230 nan 0.000 0.500 235 T N 0.029 114.562 114.554 -0.036 0.000 2.904 235 T HA -0.113 4.237 4.350 0.000 0.000 0.267 235 T C 1.670 176.360 174.700 -0.017 0.000 1.059 235 T CA 1.424 63.506 62.100 -0.029 0.000 1.137 235 T CB -0.240 68.610 68.868 -0.030 0.000 0.879 235 T HN 0.669 nan 8.240 nan 0.000 0.467 236 E N 0.829 121.021 120.200 -0.012 0.000 2.028 236 E HA -0.098 4.252 4.350 0.000 0.000 0.191 236 E C 2.411 179.008 176.600 -0.005 0.000 0.988 236 E CA 0.764 57.160 56.400 -0.007 0.000 0.799 236 E CB 0.036 29.733 29.700 -0.004 0.000 0.755 236 E HN 0.449 nan 8.360 nan 0.000 0.447 237 E N 0.570 120.769 120.200 -0.002 0.000 2.204 237 E HA -0.159 4.191 4.350 0.000 0.000 0.195 237 E C 2.236 178.843 176.600 0.010 0.000 0.990 237 E CA 0.530 56.934 56.400 0.007 0.000 0.821 237 E CB -0.013 29.699 29.700 0.019 0.000 0.750 237 E HN 0.294 nan 8.360 nan 0.000 0.477 238 L N 0.889 122.115 121.223 0.006 0.000 2.005 238 L HA -0.181 4.160 4.340 0.000 0.000 0.207 238 L C 2.428 179.294 176.870 -0.006 0.000 1.072 238 L CA 1.256 56.099 54.840 0.005 0.000 0.744 238 L CB -0.264 41.793 42.059 -0.003 0.000 0.895 238 L HN 0.066 nan 8.230 nan 0.000 0.433 239 E N 0.115 120.310 120.200 -0.008 0.000 2.058 239 E HA -0.249 4.101 4.350 0.000 0.000 0.194 239 E C 1.801 178.393 176.600 -0.013 0.000 0.997 239 E CA 1.662 58.056 56.400 -0.010 0.000 0.801 239 E CB -0.293 29.402 29.700 -0.008 0.000 0.746 239 E HN 0.594 nan 8.360 nan 0.000 0.450 240 N N 0.264 118.957 118.700 -0.012 0.000 2.364 240 N HA -0.100 4.640 4.740 0.000 0.000 0.183 240 N C 1.481 176.978 175.510 -0.022 0.000 1.022 240 N CA 0.491 53.531 53.050 -0.017 0.000 0.883 240 N CB 0.025 38.502 38.487 -0.016 0.000 0.965 240 N HN 0.067 nan 8.380 nan 0.000 0.438 241 A N 0.296 123.105 122.820 -0.019 0.000 2.275 241 A HA 0.382 4.702 4.320 0.000 0.000 0.212 241 A C 1.524 179.087 177.584 -0.035 0.000 1.201 241 A CA 0.597 52.617 52.037 -0.028 0.000 0.843 241 A CB -0.016 18.967 19.000 -0.028 0.000 0.873 241 A HN 0.300 nan 8.150 nan 0.000 0.492 242 G N -1.581 107.202 108.800 -0.029 0.000 2.144 242 G HA2 -0.161 3.800 3.960 0.000 0.000 0.218 242 G HA3 -0.161 3.800 3.960 0.000 0.000 0.218 242 G C 0.014 174.899 174.900 -0.024 0.000 0.988 242 G CA 0.001 45.084 45.100 -0.028 0.000 0.659 242 G HN 0.745 nan 8.290 nan 0.000 0.522 243 V N 1.294 121.196 119.914 -0.021 0.000 2.385 243 V HA 0.412 4.532 4.120 0.000 0.000 0.269 243 V C 0.756 176.839 176.094 -0.018 0.000 1.043 243 V CA -0.430 61.859 62.300 -0.019 0.000 0.906 243 V CB 1.625 33.439 31.823 -0.016 0.000 0.995 243 V HN 0.443 nan 8.190 nan 0.000 0.467 244 E N 4.488 124.676 120.200 -0.020 0.000 2.299 244 E HA 0.269 4.619 4.350 0.000 0.000 0.272 244 E C -1.017 175.572 176.600 -0.020 0.000 1.043 244 E CA -0.360 56.030 56.400 -0.017 0.000 0.895 244 E CB 1.123 30.813 29.700 -0.017 0.000 1.011 244 E HN 0.504 nan 8.360 nan 0.000 0.432 245 V N 6.950 126.854 119.914 -0.017 0.000 2.370 245 V HA 0.203 4.323 4.120 0.000 0.000 0.279 245 V C 0.079 176.164 176.094 -0.014 0.000 1.029 245 V CA -0.590 61.697 62.300 -0.021 0.000 0.870 245 V CB 1.069 32.879 31.823 -0.023 0.000 0.984 245 V HN 0.628 nan 8.190 nan 0.000 0.451 246 L N 6.314 127.527 121.223 -0.017 0.000 2.272 246 L HA 0.484 4.824 4.340 0.000 0.000 0.284 246 L C 0.287 177.150 176.870 -0.012 0.000 1.045 246 L CA -0.424 54.413 54.840 -0.004 0.000 0.842 246 L CB 0.453 42.509 42.059 -0.005 0.000 1.224 246 L HN 0.564 nan 8.230 nan 0.000 0.430 247 K N 2.712 123.111 120.400 -0.002 0.000 2.098 247 K HA 0.399 4.719 4.320 0.000 0.000 0.257 247 K C 0.024 176.643 176.600 0.033 0.000 0.999 247 K CA -0.833 55.417 56.287 -0.061 0.000 0.924 247 K CB 0.679 33.146 32.500 -0.056 0.000 1.028 247 K HN 0.272 nan 8.250 nan 0.000 0.466 248 F N -0.494 119.446 119.950 -0.018 0.000 3.106 248 F HA -0.296 4.231 4.527 0.000 0.000 0.281 248 F C 0.051 175.829 175.800 -0.038 0.000 0.869 248 F CA 0.565 58.529 58.000 -0.059 0.000 1.014 248 F CB -2.028 36.936 39.000 -0.061 0.000 1.131 248 F HN 0.306 nan 8.300 nan 0.000 0.546 249 S N -0.351 115.394 115.700 0.076 0.000 2.638 249 S HA 0.839 5.310 4.470 0.000 0.000 0.298 249 S C -0.114 174.515 174.600 0.049 0.000 1.111 249 S CA -0.645 57.592 58.200 0.061 0.000 1.027 249 S CB 2.574 65.798 63.200 0.041 0.000 1.064 249 S HN 0.356 nan 8.310 nan 0.000 0.525 250 Q N -0.897 118.937 119.800 0.056 0.000 2.527 250 Q HA 0.565 4.905 4.340 0.000 0.000 0.280 250 Q C -1.843 174.208 176.000 0.084 0.000 0.977 250 Q CA -1.043 54.805 55.803 0.074 0.000 0.837 250 Q CB 0.768 29.552 28.738 0.077 0.000 1.454 250 Q HN 0.345 nan 8.270 nan 0.000 0.387 251 V N 2.270 122.262 119.914 0.129 0.000 2.555 251 V HA 0.109 4.229 4.120 0.000 0.000 0.286 251 V C 0.868 177.039 176.094 0.128 0.000 1.044 251 V CA 0.101 62.487 62.300 0.144 0.000 1.026 251 V CB 1.065 33.037 31.823 0.247 0.000 0.981 251 V HN 0.851 nan 8.190 nan 0.000 0.480 252 K N 2.916 123.373 120.400 0.094 0.000 2.190 252 K HA 0.163 4.483 4.320 0.000 0.000 0.202 252 K C 0.528 177.175 176.600 0.079 0.000 1.045 252 K CA 0.639 56.969 56.287 0.072 0.000 0.976 252 K CB 0.566 33.096 32.500 0.050 0.000 0.849 252 K HN 0.960 nan 8.250 nan 0.000 0.468 253 E N -0.965 119.287 120.200 0.086 0.000 2.429 253 E HA 0.344 4.694 4.350 0.000 0.000 0.280 253 E C -1.488 175.168 176.600 0.093 0.000 1.068 253 E CA -1.086 55.367 56.400 0.088 0.000 0.837 253 E CB 1.915 31.650 29.700 0.059 0.000 1.357 253 E HN -0.159 nan 8.360 nan 0.000 0.455 254 V N 0.597 120.569 119.914 0.097 0.000 2.876 254 V HA 0.593 4.713 4.120 0.000 0.000 0.312 254 V C -0.791 175.338 176.094 0.059 0.000 1.085 254 V CA -0.791 61.558 62.300 0.082 0.000 0.945 254 V CB 1.996 33.894 31.823 0.125 0.000 1.017 254 V HN 0.613 nan 8.190 nan 0.000 0.428 255 K N 1.821 122.243 120.400 0.037 0.000 2.502 255 K HA 0.572 4.892 4.320 0.000 0.000 0.257 255 K C -1.396 175.214 176.600 0.017 0.000 0.938 255 K CA -1.187 55.117 56.287 0.028 0.000 0.819 255 K CB 2.866 35.379 32.500 0.021 0.000 1.333 255 K HN 0.454 nan 8.250 nan 0.000 0.434 256 K N 2.069 122.478 120.400 0.015 0.000 2.262 256 K HA 0.173 4.493 4.320 0.000 0.000 0.282 256 K C -0.279 176.323 176.600 0.003 0.000 1.066 256 K CA -0.022 56.269 56.287 0.007 0.000 0.901 256 K CB 0.626 33.131 32.500 0.008 0.000 1.089 256 K HN 0.715 nan 8.250 nan 0.000 0.476 257 T N 0.509 115.062 114.554 -0.002 0.000 2.876 257 T HA 0.299 4.649 4.350 0.000 0.000 0.277 257 T C 1.421 176.117 174.700 -0.006 0.000 0.997 257 T CA -0.711 61.387 62.100 -0.003 0.000 0.966 257 T CB 0.283 69.148 68.868 -0.005 0.000 1.312 257 T HN 0.359 nan 8.240 nan 0.000 0.598 258 L N 0.765 121.984 121.223 -0.007 0.000 2.012 258 L HA 0.047 4.387 4.340 0.000 0.000 0.210 258 L C 1.519 178.382 176.870 -0.012 0.000 1.073 258 L CA 1.358 56.193 54.840 -0.008 0.000 0.748 258 L CB -0.740 41.314 42.059 -0.008 0.000 0.891 258 L HN 0.801 nan 8.230 nan 0.000 0.431 259 S N -0.127 115.564 115.700 -0.014 0.000 2.577 259 S HA 0.675 5.145 4.470 0.000 0.000 0.294 259 S C 0.238 174.825 174.600 -0.022 0.000 1.161 259 S CA -0.337 57.852 58.200 -0.019 0.000 1.143 259 S CB 0.783 63.972 63.200 -0.018 0.000 0.991 259 S HN 0.582 nan 8.310 nan 0.000 0.475 260 G N 2.642 111.427 108.800 -0.025 0.000 2.806 260 G HA2 -0.195 3.766 3.960 0.000 0.000 0.236 260 G HA3 -0.195 3.766 3.960 0.000 0.000 0.236 260 G C -0.454 174.432 174.900 -0.023 0.000 1.387 260 G CA -0.362 44.720 45.100 -0.029 0.000 0.884 260 G HN 0.923 nan 8.290 nan 0.000 0.560 261 L N -0.298 120.909 121.223 -0.027 0.000 2.456 261 L HA 0.624 4.964 4.340 0.000 0.000 0.257 261 L C 0.806 177.665 176.870 -0.020 0.000 1.162 261 L CA -0.340 54.488 54.840 -0.020 0.000 0.808 261 L CB 1.062 43.105 42.059 -0.026 0.000 1.136 261 L HN 0.774 nan 8.230 nan 0.000 0.466 262 E N 0.713 120.907 120.200 -0.009 0.000 2.182 262 E HA 0.409 4.759 4.350 0.000 0.000 0.258 262 E C -1.650 174.949 176.600 -0.002 0.000 0.879 262 E CA -0.551 55.845 56.400 -0.007 0.000 0.754 262 E CB 1.661 31.360 29.700 -0.001 0.000 1.162 262 E HN 0.304 nan 8.360 nan 0.000 0.419 263 V N 3.785 123.692 119.914 -0.011 0.000 2.394 263 V HA 0.317 4.437 4.120 0.000 0.000 0.282 263 V C -0.308 175.789 176.094 0.005 0.000 1.031 263 V CA -0.579 61.718 62.300 -0.006 0.000 0.881 263 V CB 1.554 33.355 31.823 -0.036 0.000 0.982 263 V HN 0.668 nan 8.190 nan 0.000 0.451 264 S N 7.215 122.928 115.700 0.022 0.000 2.433 264 S HA 0.796 5.266 4.470 0.000 0.000 0.310 264 S C -0.300 174.320 174.600 0.033 0.000 1.097 264 S CA -0.735 57.479 58.200 0.024 0.000 1.103 264 S CB 1.183 64.399 63.200 0.027 0.000 0.992 264 S HN 0.762 nan 8.310 nan 0.000 0.469 265 M N 0.904 120.520 119.600 0.027 0.000 2.690 265 M HA 0.830 5.310 4.480 0.000 0.000 0.302 265 M C -1.419 174.900 176.300 0.032 0.000 1.234 265 M CA -1.111 54.210 55.300 0.035 0.000 0.853 265 M CB 1.536 34.153 32.600 0.028 0.000 1.748 265 M HN 0.187 nan 8.290 nan 0.000 0.469 266 V N 0.968 120.905 119.914 0.038 0.000 2.409 266 V HA 0.492 4.612 4.120 0.000 0.000 0.291 266 V C -0.528 175.592 176.094 0.042 0.000 1.020 266 V CA -0.421 61.900 62.300 0.034 0.000 0.848 266 V CB 1.750 33.593 31.823 0.032 0.000 0.990 266 V HN 0.983 nan 8.190 nan 0.000 0.430 267 T N 4.336 118.914 114.554 0.040 0.000 2.756 267 T HA 0.596 4.947 4.350 0.000 0.000 0.290 267 T C 0.225 174.948 174.700 0.038 0.000 0.985 267 T CA -0.194 61.941 62.100 0.058 0.000 0.955 267 T CB 1.330 70.232 68.868 0.056 0.000 0.930 267 T HN 0.835 nan 8.240 nan 0.000 0.451 268 A N 3.868 126.716 122.820 0.047 0.000 3.064 268 A HA 0.570 4.891 4.320 0.000 0.000 0.339 268 A C 0.134 177.621 177.584 -0.161 0.000 1.078 268 A CA -0.565 51.454 52.037 -0.031 0.000 0.869 268 A CB 0.038 19.026 19.000 -0.021 0.000 1.067 268 A HN 0.676 nan 8.150 nan 0.000 0.480 269 V N 2.847 122.643 119.914 -0.196 0.000 2.479 269 V HA 0.138 4.258 4.120 0.000 0.000 0.281 269 V C -2.027 173.798 176.094 -0.449 0.000 1.031 269 V CA -1.006 61.018 62.300 -0.461 0.000 1.038 269 V CB 0.757 32.471 31.823 -0.182 0.000 0.981 269 V HN 0.607 nan 8.190 nan 0.000 0.478 270 P HA 0.220 nan 4.420 nan 0.000 0.264 270 P C 0.964 178.135 177.300 -0.214 0.000 1.183 270 P CA 1.387 64.273 63.100 -0.358 0.000 0.763 270 P CB 0.569 32.050 31.700 -0.365 0.000 0.807 271 G N 1.991 110.707 108.800 -0.139 0.000 2.234 271 G HA2 -0.218 3.742 3.960 0.000 0.000 0.235 271 G HA3 -0.218 3.742 3.960 0.000 0.000 0.235 271 G C 0.247 175.101 174.900 -0.076 0.000 0.997 271 G CA -0.313 44.733 45.100 -0.090 0.000 0.623 271 G HN 0.570 nan 8.290 nan 0.000 0.514 272 R N -0.793 119.652 120.500 -0.091 0.000 2.919 272 R HA 0.789 5.130 4.340 0.000 0.000 0.260 272 R C -0.087 176.177 176.300 -0.061 0.000 1.067 272 R CA -0.958 55.103 56.100 -0.065 0.000 1.003 272 R CB 1.209 31.473 30.300 -0.059 0.000 1.192 272 R HN 0.125 nan 8.270 nan 0.000 0.488 273 L N 1.954 123.153 121.223 -0.041 0.000 2.395 273 L HA 0.390 4.730 4.340 0.000 0.000 0.269 273 L C -1.949 174.903 176.870 -0.029 0.000 1.133 273 L CA -1.821 52.999 54.840 -0.033 0.000 0.812 273 L CB 0.637 42.683 42.059 -0.022 0.000 1.125 273 L HN 0.280 nan 8.230 nan 0.000 0.452 274 P HA 0.132 nan 4.420 nan 0.000 0.269 274 P C -1.222 176.074 177.300 -0.006 0.000 1.215 274 P CA -0.197 62.895 63.100 -0.015 0.000 0.780 274 P CB 0.996 32.690 31.700 -0.010 0.000 0.898 275 V N 3.295 123.209 119.914 0.001 0.000 2.686 275 V HA 0.491 4.611 4.120 0.000 0.000 0.306 275 V C -0.936 175.164 176.094 0.010 0.000 1.065 275 V CA -0.816 61.486 62.300 0.004 0.000 0.894 275 V CB 1.772 33.597 31.823 0.004 0.000 1.004 275 V HN 0.300 nan 8.190 nan 0.000 0.424 276 M N 4.529 124.135 119.600 0.009 0.000 2.274 276 M HA 0.568 5.048 4.480 0.000 0.000 0.344 276 M C -0.183 176.123 176.300 0.011 0.000 1.161 276 M CA 0.129 55.436 55.300 0.012 0.000 1.126 276 M CB 1.311 33.918 32.600 0.011 0.000 1.522 276 M HN 0.847 nan 8.290 nan 0.000 0.461 277 T N 3.288 117.850 114.554 0.012 0.000 2.952 277 T HA 0.586 4.936 4.350 0.000 0.000 0.305 277 T C -0.532 174.172 174.700 0.007 0.000 1.064 277 T CA -0.838 61.267 62.100 0.009 0.000 1.008 277 T CB 1.854 70.727 68.868 0.009 0.000 1.078 277 T HN 0.433 nan 8.240 nan 0.000 0.459 278 M N 3.153 122.755 119.600 0.004 0.000 2.205 278 M HA 0.508 4.989 4.480 0.000 0.000 0.344 278 M C -0.628 175.670 176.300 -0.004 0.000 1.085 278 M CA -0.761 54.539 55.300 0.001 0.000 1.001 278 M CB 0.808 33.409 32.600 0.001 0.000 1.626 278 M HN 0.541 nan 8.290 nan 0.000 0.442 279 I N 6.778 127.343 120.570 -0.009 0.000 2.330 279 I HA 0.400 4.570 4.170 0.000 0.000 0.289 279 I C -2.098 174.008 176.117 -0.019 0.000 1.001 279 I CA -1.470 59.820 61.300 -0.017 0.000 1.193 279 I CB 1.883 39.867 38.000 -0.027 0.000 1.345 279 I HN 0.350 nan 8.210 nan 0.000 0.461 280 P HA 0.343 nan 4.420 nan 0.000 0.288 280 P C -1.053 176.233 177.300 -0.023 0.000 1.300 280 P CA -0.294 62.795 63.100 -0.018 0.000 0.910 280 P CB 1.532 33.224 31.700 -0.013 0.000 1.256 281 D N -2.239 118.147 120.400 -0.023 0.000 2.870 281 D HA -0.102 4.538 4.640 0.000 0.000 0.228 281 D C -0.252 176.026 176.300 -0.036 0.000 1.147 281 D CA 0.635 54.619 54.000 -0.027 0.000 0.757 281 D CB -2.239 38.547 40.800 -0.024 0.000 1.091 281 D HN 0.081 nan 8.370 nan 0.000 0.429 282 V N 1.313 121.202 119.914 -0.041 0.000 2.427 282 V HA 0.045 4.165 4.120 0.000 0.000 0.268 282 V C 1.517 177.575 176.094 -0.060 0.000 1.046 282 V CA -0.109 62.158 62.300 -0.055 0.000 0.970 282 V CB 1.477 33.261 31.823 -0.066 0.000 1.001 282 V HN 0.017 nan 8.190 nan 0.000 0.476 283 D N 2.139 122.499 120.400 -0.066 0.000 2.162 283 D HA -0.008 4.632 4.640 0.000 0.000 0.203 283 D C 0.594 176.845 176.300 -0.081 0.000 0.967 283 D CA 0.955 54.911 54.000 -0.072 0.000 0.840 283 D CB 0.465 41.215 40.800 -0.084 0.000 0.972 283 D HN 0.551 nan 8.370 nan 0.000 0.482 284 C N 1.300 120.547 119.300 -0.090 0.000 2.431 284 C HA 0.609 5.070 4.460 0.000 0.000 0.321 284 C C -1.261 173.647 174.990 -0.136 0.000 1.202 284 C CA -0.880 58.078 59.018 -0.099 0.000 1.398 284 C CB 0.113 27.803 27.740 -0.083 0.000 2.047 284 C HN 0.158 nan 8.230 nan 0.000 0.465 285 L N 7.058 128.170 121.223 -0.185 0.000 2.343 285 L HA 0.718 5.058 4.340 0.000 0.000 0.278 285 L C -1.130 175.491 176.870 -0.416 0.000 0.996 285 L CA -0.171 54.470 54.840 -0.331 0.000 0.831 285 L CB 1.265 43.102 42.059 -0.371 0.000 1.232 285 L HN 0.771 nan 8.230 nan 0.000 0.413 286 L N 5.138 126.110 121.223 -0.418 0.000 2.325 286 L HA 0.530 4.871 4.340 0.000 0.000 0.281 286 L C -1.369 175.272 176.870 -0.382 0.000 1.004 286 L CA -0.458 54.189 54.840 -0.321 0.000 0.823 286 L CB 1.131 43.095 42.059 -0.157 0.000 1.236 286 L HN 0.710 nan 8.230 nan 0.000 0.415 287 W N 5.078 126.366 121.300 -0.020 0.000 2.387 287 W HA 0.501 5.162 4.660 0.000 0.000 0.310 287 W C 0.394 176.891 176.519 -0.036 0.000 1.181 287 W CA -0.606 56.726 57.345 -0.022 0.000 1.333 287 W CB 1.197 30.650 29.460 -0.012 0.000 1.286 287 W HN 0.592 nan 8.180 nan 0.000 0.455 288 A N 5.275 128.187 122.820 0.152 0.000 3.113 288 A HA 0.263 4.584 4.320 0.000 0.000 0.307 288 A C 0.807 178.431 177.584 0.066 0.000 1.025 288 A CA -0.417 51.652 52.037 0.052 0.000 1.012 288 A CB -0.688 18.287 19.000 -0.041 0.000 1.085 288 A HN 0.807 nan 8.150 nan 0.000 0.519 289 I N -3.884 116.762 120.570 0.127 0.000 3.228 289 I HA 0.571 4.742 4.170 0.000 0.000 0.279 289 I C 0.702 176.851 176.117 0.054 0.000 1.221 289 I CA 0.455 61.814 61.300 0.099 0.000 1.458 289 I CB 0.531 38.610 38.000 0.131 0.000 1.105 289 I HN 0.338 nan 8.210 nan 0.000 0.445 290 G N 1.021 109.847 108.800 0.043 0.000 2.322 290 G HA2 0.443 4.403 3.960 0.000 0.000 0.295 290 G HA3 0.443 4.403 3.960 0.000 0.000 0.295 290 G C -1.790 173.132 174.900 0.036 0.000 1.369 290 G CA -0.951 44.171 45.100 0.037 0.000 0.821 290 G HN 0.040 nan 8.290 nan 0.000 0.536 291 R N -0.573 119.957 120.500 0.049 0.000 2.575 291 R HA 0.698 5.038 4.340 0.000 0.000 0.293 291 R C -1.158 175.165 176.300 0.039 0.000 0.983 291 R CA -0.713 55.418 56.100 0.053 0.000 0.887 291 R CB 1.790 32.139 30.300 0.082 0.000 1.184 291 R HN 0.700 nan 8.270 nan 0.000 0.445 292 V N 4.186 124.101 119.914 0.001 0.000 2.581 292 V HA 0.562 4.683 4.120 0.000 0.000 0.303 292 V C -2.149 173.897 176.094 -0.080 0.000 1.041 292 V CA -2.589 59.674 62.300 -0.063 0.000 0.907 292 V CB 2.338 34.126 31.823 -0.059 0.000 0.994 292 V HN 0.573 nan 8.190 nan 0.000 0.442 293 P HA 0.129 nan 4.420 nan 0.000 0.271 293 P C -1.006 176.263 177.300 -0.051 0.000 1.216 293 P CA -0.039 62.985 63.100 -0.127 0.000 0.776 293 P CB 0.442 31.975 31.700 -0.277 0.000 0.881 294 N N 1.127 119.829 118.700 0.005 0.000 3.188 294 N HA 0.127 4.867 4.740 0.000 0.000 0.279 294 N C 0.789 176.328 175.510 0.048 0.000 1.213 294 N CA -0.002 53.066 53.050 0.031 0.000 1.138 294 N CB -0.305 38.213 38.487 0.051 0.000 1.417 294 N HN 0.365 nan 8.380 nan 0.000 0.526 295 T N -2.849 111.727 114.554 0.036 0.000 2.975 295 T HA 0.117 4.468 4.350 0.000 0.000 0.261 295 T C 1.612 176.355 174.700 0.072 0.000 0.984 295 T CA -0.244 61.892 62.100 0.059 0.000 0.911 295 T CB 0.171 69.066 68.868 0.045 0.000 1.127 295 T HN 0.012 nan 8.240 nan 0.000 0.514 296 K N 2.351 122.785 120.400 0.056 0.000 1.969 296 K HA -0.156 4.164 4.320 0.000 0.000 0.223 296 K C 1.255 177.909 176.600 0.090 0.000 1.048 296 K CA 2.107 58.428 56.287 0.057 0.000 0.983 296 K CB -0.979 31.543 32.500 0.036 0.000 0.738 296 K HN 0.301 nan 8.250 nan 0.000 0.446 297 D N 1.185 121.646 120.400 0.102 0.000 2.421 297 D HA -0.170 4.470 4.640 0.000 0.000 0.223 297 D C 1.658 178.101 176.300 0.238 0.000 0.979 297 D CA 0.477 54.563 54.000 0.143 0.000 0.959 297 D CB 0.018 40.871 40.800 0.090 0.000 0.874 297 D HN 0.297 nan 8.370 nan 0.000 0.513 298 L N 0.092 121.432 121.223 0.195 0.000 2.395 298 L HA -0.068 4.272 4.340 0.000 0.000 0.218 298 L C 0.428 177.470 176.870 0.286 0.000 1.130 298 L CA 0.170 55.131 54.840 0.202 0.000 0.826 298 L CB -0.074 42.122 42.059 0.228 0.000 0.941 298 L HN -0.131 nan 8.230 nan 0.000 0.451 299 S N -0.012 115.809 115.700 0.200 0.000 3.697 299 S HA -0.165 4.306 4.470 0.000 0.000 0.388 299 S C 1.067 175.763 174.600 0.160 0.000 0.941 299 S CA 0.076 58.376 58.200 0.167 0.000 1.247 299 S CB -1.735 61.569 63.200 0.173 0.000 0.904 299 S HN 0.334 nan 8.310 nan 0.000 0.518 300 L N 1.179 122.460 121.223 0.098 0.000 2.141 300 L HA -0.157 4.184 4.340 0.000 0.000 0.209 300 L C 2.466 179.302 176.870 -0.058 0.000 1.094 300 L CA 1.609 56.435 54.840 -0.022 0.000 0.763 300 L CB -0.564 41.492 42.059 -0.006 0.000 0.908 300 L HN 0.713 nan 8.230 nan 0.000 0.437 301 N N 0.697 119.392 118.700 -0.008 0.000 2.430 301 N HA -0.229 4.511 4.740 0.000 0.000 0.186 301 N C 1.377 176.877 175.510 -0.017 0.000 1.032 301 N CA 1.030 54.073 53.050 -0.012 0.000 0.893 301 N CB -0.242 38.249 38.487 0.008 0.000 0.957 301 N HN 0.455 nan 8.380 nan 0.000 0.442 302 K N 0.241 120.635 120.400 -0.010 0.000 2.366 302 K HA 0.171 4.491 4.320 0.000 0.000 0.198 302 K C 1.416 177.989 176.600 -0.045 0.000 1.044 302 K CA 0.412 56.697 56.287 -0.005 0.000 0.973 302 K CB 0.257 32.782 32.500 0.043 0.000 0.767 302 K HN 0.214 nan 8.250 nan 0.000 0.475 303 L N -1.111 120.047 121.223 -0.108 0.000 2.858 303 L HA 0.238 4.578 4.340 0.000 0.000 0.251 303 L C 0.814 177.615 176.870 -0.116 0.000 1.149 303 L CA -0.050 54.707 54.840 -0.138 0.000 0.955 303 L CB 0.907 42.809 42.059 -0.261 0.000 1.289 303 L HN 0.273 nan 8.230 nan 0.000 0.542 304 G N 1.507 110.252 108.800 -0.092 0.000 2.153 304 G HA2 -0.294 3.666 3.960 0.000 0.000 0.252 304 G HA3 -0.294 3.666 3.960 0.000 0.000 0.252 304 G C 0.317 175.168 174.900 -0.081 0.000 0.994 304 G CA -0.085 44.973 45.100 -0.069 0.000 0.698 304 G HN 0.297 nan 8.290 nan 0.000 0.521 305 I N 0.828 121.326 120.570 -0.119 0.000 2.752 305 I HA 0.015 4.185 4.170 0.000 0.000 0.289 305 I C 1.309 177.385 176.117 -0.068 0.000 1.197 305 I CA 0.440 61.667 61.300 -0.122 0.000 1.432 305 I CB 0.454 38.341 38.000 -0.188 0.000 1.359 305 I HN 0.264 nan 8.210 nan 0.000 0.571 306 Q N 4.530 124.301 119.800 -0.049 0.000 2.394 306 Q HA 0.341 4.681 4.340 0.000 0.000 0.248 306 Q C -0.200 175.796 176.000 -0.006 0.000 0.992 306 Q CA 0.025 55.814 55.803 -0.023 0.000 0.888 306 Q CB 1.348 30.075 28.738 -0.018 0.000 1.257 306 Q HN 0.771 nan 8.270 nan 0.000 0.462 307 T N -1.938 112.621 114.554 0.008 0.000 2.853 307 T HA 0.318 4.669 4.350 0.000 0.000 0.311 307 T C -0.914 173.807 174.700 0.035 0.000 1.307 307 T CA -1.170 60.948 62.100 0.030 0.000 1.019 307 T CB 1.370 70.254 68.868 0.027 0.000 1.264 307 T HN 0.595 nan 8.240 nan 0.000 0.497 308 D N -0.086 120.352 120.400 0.064 0.000 2.478 308 D HA 0.189 4.830 4.640 0.000 0.000 0.269 308 D C 0.970 177.299 176.300 0.050 0.000 1.232 308 D CA -0.209 53.826 54.000 0.059 0.000 1.059 308 D CB 0.029 40.882 40.800 0.088 0.000 1.104 308 D HN 0.729 nan 8.370 nan 0.000 0.566 309 D N -0.992 119.434 120.400 0.043 0.000 2.221 309 D HA -0.220 4.420 4.640 0.000 0.000 0.204 309 D C 1.000 177.315 176.300 0.026 0.000 0.982 309 D CA 1.287 55.305 54.000 0.029 0.000 0.857 309 D CB -0.154 40.661 40.800 0.025 0.000 0.934 309 D HN 0.347 nan 8.370 nan 0.000 0.475 310 K N -1.131 119.295 120.400 0.044 0.000 2.387 310 K HA 0.321 4.641 4.320 0.000 0.000 0.198 310 K C 1.197 177.744 176.600 -0.090 0.000 1.022 310 K CA 0.334 56.616 56.287 -0.008 0.000 1.128 310 K CB 0.803 33.314 32.500 0.017 0.000 0.853 310 K HN 0.305 nan 8.250 nan 0.000 0.523 311 G N 0.957 109.733 108.800 -0.040 0.000 2.195 311 G HA2 -0.271 3.689 3.960 0.000 0.000 0.246 311 G HA3 -0.271 3.689 3.960 0.000 0.000 0.246 311 G C -0.235 174.634 174.900 -0.051 0.000 0.984 311 G CA -0.133 44.933 45.100 -0.058 0.000 0.633 311 G HN 0.470 nan 8.290 nan 0.000 0.525 312 H N 0.110 119.189 119.070 0.015 0.000 2.871 312 H HA 0.487 5.043 4.556 0.000 0.000 0.355 312 H C 1.129 176.464 175.328 0.012 0.000 1.092 312 H CA 0.394 56.452 56.048 0.016 0.000 1.420 312 H CB 0.637 30.405 29.762 0.009 0.000 1.400 312 H HN 0.311 nan 8.280 nan 0.000 0.604 313 I N 3.616 124.278 120.570 0.154 0.000 2.441 313 I HA 0.019 4.189 4.170 0.000 0.000 0.287 313 I C -0.026 176.130 176.117 0.065 0.000 1.049 313 I CA -0.217 61.133 61.300 0.084 0.000 1.381 313 I CB 0.625 38.668 38.000 0.072 0.000 1.409 313 I HN 0.344 nan 8.210 nan 0.000 0.523 314 I N 7.398 127.989 120.570 0.035 0.000 2.371 314 I HA 0.281 4.452 4.170 0.000 0.000 0.290 314 I C 0.326 176.449 176.117 0.009 0.000 1.028 314 I CA -0.087 61.219 61.300 0.011 0.000 1.345 314 I CB 0.752 38.754 38.000 0.003 0.000 1.407 314 I HN 0.314 nan 8.210 nan 0.000 0.501 315 V N 3.196 123.113 119.914 0.005 0.000 3.156 315 V HA 0.756 4.876 4.120 0.000 0.000 0.311 315 V C -0.579 175.522 176.094 0.013 0.000 1.208 315 V CA -0.854 61.462 62.300 0.027 0.000 1.063 315 V CB 2.122 33.979 31.823 0.055 0.000 1.098 315 V HN 0.700 nan 8.190 nan 0.000 0.452 316 D N -0.742 119.686 120.400 0.048 0.000 2.627 316 D HA 0.270 4.910 4.640 0.000 0.000 0.259 316 D C 1.015 177.311 176.300 -0.006 0.000 1.164 316 D CA 0.138 54.155 54.000 0.029 0.000 1.087 316 D CB 0.431 41.282 40.800 0.084 0.000 1.217 316 D HN 0.754 nan 8.370 nan 0.000 0.630 317 E N -0.410 119.736 120.200 -0.089 0.000 2.204 317 E HA -0.169 4.181 4.350 0.000 0.000 0.195 317 E C 0.899 177.345 176.600 -0.257 0.000 0.990 317 E CA 0.986 57.244 56.400 -0.237 0.000 0.821 317 E CB -0.544 28.887 29.700 -0.448 0.000 0.750 317 E HN 0.389 nan 8.360 nan 0.000 0.477 318 F N 1.194 121.196 119.950 0.087 0.000 2.645 318 F HA 0.201 4.728 4.527 0.000 0.000 0.300 318 F C 0.323 176.203 175.800 0.133 0.000 1.115 318 F CA -0.152 57.907 58.000 0.097 0.000 1.355 318 F CB 0.348 39.399 39.000 0.084 0.000 1.026 318 F HN -0.185 nan 8.300 nan 0.000 0.536 319 Q N -0.749 119.202 119.800 0.251 0.000 2.503 319 Q HA -0.225 4.116 4.340 0.000 0.000 0.267 319 Q C -0.882 175.306 176.000 0.313 0.000 1.030 319 Q CA 0.385 56.334 55.803 0.244 0.000 1.041 319 Q CB -2.420 26.465 28.738 0.245 0.000 1.406 319 Q HN 0.377 nan 8.270 nan 0.000 0.524 320 N N 1.534 120.399 118.700 0.276 0.000 2.472 320 N HA 0.236 4.976 4.740 0.000 0.000 0.277 320 N C 0.724 176.273 175.510 0.064 0.000 1.081 320 N CA 0.531 53.696 53.050 0.192 0.000 0.973 320 N CB 1.103 39.700 38.487 0.184 0.000 1.105 320 N HN 0.341 nan 8.380 nan 0.000 0.470 321 T N -1.041 113.492 114.554 -0.035 0.000 2.833 321 T HA 0.130 4.480 4.350 0.000 0.000 0.292 321 T C 1.333 176.000 174.700 -0.055 0.000 1.031 321 T CA -0.594 61.478 62.100 -0.047 0.000 0.937 321 T CB 0.390 69.204 68.868 -0.090 0.000 1.256 321 T HN 0.505 nan 8.240 nan 0.000 0.551 322 N N -0.638 118.027 118.700 -0.058 0.000 2.467 322 N HA 0.012 4.752 4.740 0.000 0.000 0.184 322 N C 0.021 175.489 175.510 -0.070 0.000 1.106 322 N CA 0.005 53.025 53.050 -0.049 0.000 0.892 322 N CB -0.362 38.102 38.487 -0.040 0.000 0.969 322 N HN 0.363 nan 8.380 nan 0.000 0.454 323 V N 1.810 121.659 119.914 -0.108 0.000 2.427 323 V HA 0.159 4.279 4.120 0.000 0.000 0.286 323 V C 0.457 176.460 176.094 -0.151 0.000 1.034 323 V CA -1.051 61.174 62.300 -0.125 0.000 0.893 323 V CB 1.690 33.417 31.823 -0.160 0.000 0.982 323 V HN 0.071 nan 8.190 nan 0.000 0.452 324 K N 3.011 123.345 120.400 -0.110 0.000 2.448 324 K HA 0.280 4.601 4.320 0.000 0.000 0.278 324 K C 1.227 177.748 176.600 -0.132 0.000 1.009 324 K CA 0.820 57.046 56.287 -0.101 0.000 0.995 324 K CB 0.435 32.905 32.500 -0.050 0.000 0.917 324 K HN 1.154 nan 8.250 nan 0.000 0.481 325 G N 2.185 110.895 108.800 -0.151 0.000 2.162 325 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 325 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 325 G C 0.076 174.844 174.900 -0.220 0.000 0.976 325 G CA -0.009 45.038 45.100 -0.089 0.000 0.655 325 G HN 0.560 nan 8.290 nan 0.000 0.533 326 I N -0.566 119.651 120.570 -0.589 0.000 2.545 326 I HA 0.668 4.839 4.170 0.000 0.000 0.292 326 I C -0.320 175.292 176.117 -0.841 0.000 1.040 326 I CA -1.247 59.767 61.300 -0.476 0.000 1.068 326 I CB 1.868 39.736 38.000 -0.220 0.000 1.251 326 I HN 0.022 nan 8.210 nan 0.000 0.424 327 Y N 3.099 123.470 120.300 0.117 0.000 2.644 327 Y HA 0.838 5.388 4.550 0.000 0.000 0.338 327 Y C -0.147 175.811 175.900 0.097 0.000 1.119 327 Y CA -1.125 57.040 58.100 0.109 0.000 1.060 327 Y CB 1.853 40.395 38.460 0.136 0.000 1.294 327 Y HN 0.568 nan 8.280 nan 0.000 0.472 328 A N 0.797 123.767 122.820 0.250 0.000 2.486 328 A HA 0.895 5.215 4.320 0.000 0.000 0.300 328 A C -1.457 176.224 177.584 0.161 0.000 1.048 328 A CA -0.601 51.537 52.037 0.169 0.000 0.696 328 A CB 1.343 20.415 19.000 0.120 0.000 1.278 328 A HN 1.222 nan 8.150 nan 0.000 0.405 329 V N -0.942 119.052 119.914 0.134 0.000 3.147 329 V HA 1.007 5.127 4.120 0.000 0.000 0.306 329 V C 0.381 176.541 176.094 0.111 0.000 1.209 329 V CA 0.130 62.508 62.300 0.129 0.000 1.023 329 V CB 0.896 32.794 31.823 0.126 0.000 1.059 329 V HN 2.946 nan 8.190 nan 0.000 0.435 330 G N 2.097 110.970 108.800 0.122 0.000 2.615 330 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 330 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 330 G C -0.022 174.948 174.900 0.115 0.000 1.339 330 G CA 0.581 45.748 45.100 0.112 0.000 0.884 330 G HN 1.080 nan 8.290 nan 0.000 0.559 331 D N -0.673 119.796 120.400 0.115 0.000 2.190 331 D HA -0.091 4.549 4.640 0.000 0.000 0.200 331 D C 2.503 178.904 176.300 0.168 0.000 0.992 331 D CA 1.473 55.553 54.000 0.133 0.000 0.854 331 D CB -0.326 40.549 40.800 0.125 0.000 0.936 331 D HN 0.528 nan 8.370 nan 0.000 0.462 332 V N -0.109 119.890 119.914 0.142 0.000 2.688 332 V HA -0.274 3.846 4.120 0.000 0.000 0.256 332 V C 2.074 178.293 176.094 0.208 0.000 1.084 332 V CA 1.417 63.808 62.300 0.151 0.000 1.103 332 V CB -0.224 31.661 31.823 0.104 0.000 0.688 332 V HN 0.344 nan 8.190 nan 0.000 0.480 333 C N -0.503 118.890 119.300 0.156 0.000 2.512 333 C HA 0.410 4.870 4.460 0.000 0.000 0.276 333 C C 2.205 177.171 174.990 -0.040 0.000 1.368 333 C CA 0.521 59.589 59.018 0.084 0.000 1.755 333 C CB -0.362 27.395 27.740 0.029 0.000 2.008 333 C HN 0.851 nan 8.230 nan 0.000 0.511 334 G N 0.329 109.116 108.800 -0.023 0.000 2.279 334 G HA2 -0.228 3.732 3.960 0.000 0.000 0.223 334 G HA3 -0.228 3.732 3.960 0.000 0.000 0.223 334 G C 0.165 174.952 174.900 -0.188 0.000 1.015 334 G CA 0.361 45.258 45.100 -0.338 0.000 0.621 334 G HN 0.483 nan 8.290 nan 0.000 0.506 335 K N 1.451 121.765 120.400 -0.143 0.000 2.258 335 K HA 0.681 5.001 4.320 0.000 0.000 0.284 335 K C 0.652 177.265 176.600 0.021 0.000 1.051 335 K CA 0.859 57.075 56.287 -0.118 0.000 0.923 335 K CB 0.692 33.029 32.500 -0.272 0.000 1.046 335 K HN 1.959 nan 8.250 nan 0.000 0.474 336 A N 4.763 127.613 122.820 0.051 0.000 1.815 336 A HA -0.135 4.185 4.320 0.000 0.000 0.239 336 A C -0.239 177.413 177.584 0.113 0.000 1.327 336 A CA 0.423 52.523 52.037 0.106 0.000 0.710 336 A CB -1.791 17.328 19.000 0.197 0.000 1.192 336 A HN 0.713 nan 8.150 nan 0.000 0.255 337 L N 2.620 123.910 121.223 0.112 0.000 2.437 337 L HA 0.320 4.660 4.340 0.000 0.000 0.243 337 L C 0.085 177.034 176.870 0.133 0.000 1.346 337 L CA 0.353 55.275 54.840 0.137 0.000 1.233 337 L CB -0.826 41.337 42.059 0.173 0.000 1.436 337 L HN 0.588 nan 8.230 nan 0.000 0.416 338 L N -0.525 120.756 121.223 0.097 0.000 2.422 338 L HA 0.354 4.694 4.340 0.000 0.000 0.264 338 L C 1.270 178.181 176.870 0.069 0.000 0.984 338 L CA -0.480 54.401 54.840 0.067 0.000 0.819 338 L CB 2.110 44.181 42.059 0.020 0.000 1.330 338 L HN 0.042 nan 8.230 nan 0.000 0.410 339 T N 1.444 116.039 114.554 0.069 0.000 2.635 339 T HA -0.084 4.266 4.350 0.000 0.000 0.267 339 T C -0.993 173.740 174.700 0.055 0.000 1.040 339 T CA 1.922 64.063 62.100 0.068 0.000 1.156 339 T CB -0.646 68.266 68.868 0.073 0.000 0.863 339 T HN 0.556 nan 8.240 nan 0.000 0.430 340 P HA 0.065 nan 4.420 nan 0.000 0.228 340 P C 1.286 178.588 177.300 0.004 0.000 1.151 340 P CA 0.590 63.705 63.100 0.024 0.000 0.770 340 P CB -0.163 31.545 31.700 0.014 0.000 0.786 341 V N 0.361 120.282 119.914 0.013 0.000 2.500 341 V HA -0.066 4.054 4.120 0.000 0.000 0.243 341 V C 2.759 178.874 176.094 0.035 0.000 1.039 341 V CA 1.727 64.023 62.300 -0.006 0.000 1.053 341 V CB -1.403 30.448 31.823 0.047 0.000 0.695 341 V HN 0.078 nan 8.190 nan 0.000 0.463 342 A N 0.388 123.248 122.820 0.066 0.000 1.858 342 A HA -0.181 4.139 4.320 0.000 0.000 0.216 342 A C 2.182 179.801 177.584 0.059 0.000 1.190 342 A CA 1.970 54.053 52.037 0.076 0.000 0.617 342 A CB -0.558 18.486 19.000 0.074 0.000 0.827 342 A HN 0.451 nan 8.150 nan 0.000 0.443 343 I N -0.218 120.382 120.570 0.051 0.000 2.076 343 I HA -0.339 3.831 4.170 0.000 0.000 0.237 343 I C 3.022 179.164 176.117 0.043 0.000 1.059 343 I CA 1.325 62.656 61.300 0.053 0.000 1.317 343 I CB -0.477 37.558 38.000 0.057 0.000 1.037 343 I HN 0.368 nan 8.210 nan 0.000 0.398 344 A N 0.550 123.380 122.820 0.016 0.000 1.997 344 A HA -0.259 4.062 4.320 0.000 0.000 0.221 344 A C 2.437 180.022 177.584 0.000 0.000 1.172 344 A CA 2.227 54.259 52.037 -0.008 0.000 0.645 344 A CB -0.862 18.099 19.000 -0.064 0.000 0.813 344 A HN 0.527 nan 8.150 nan 0.000 0.454 345 A N -0.990 121.840 122.820 0.016 0.000 1.970 345 A HA 0.262 4.582 4.320 0.000 0.000 0.216 345 A C 2.329 179.957 177.584 0.073 0.000 1.170 345 A CA 1.596 53.668 52.037 0.058 0.000 0.645 345 A CB -1.038 18.035 19.000 0.121 0.000 0.816 345 A HN 0.686 nan 8.150 nan 0.000 0.447 346 G N -0.433 108.408 108.800 0.069 0.000 2.408 346 G HA2 -0.161 3.800 3.960 0.000 0.000 0.215 346 G HA3 -0.161 3.800 3.960 0.000 0.000 0.215 346 G C 1.717 176.654 174.900 0.063 0.000 1.156 346 G CA 0.832 45.976 45.100 0.072 0.000 0.793 346 G HN 0.543 nan 8.290 nan 0.000 0.535 347 R N 0.437 120.977 120.500 0.067 0.000 2.066 347 R HA -0.018 4.322 4.340 0.000 0.000 0.232 347 R C 2.278 178.647 176.300 0.114 0.000 1.131 347 R CA 1.192 57.341 56.100 0.081 0.000 0.955 347 R CB -0.221 30.141 30.300 0.103 0.000 0.851 347 R HN 0.067 nan 8.270 nan 0.000 0.432 348 K N 0.806 121.266 120.400 0.100 0.000 2.097 348 K HA -0.146 4.174 4.320 0.000 0.000 0.206 348 K C 2.117 178.755 176.600 0.063 0.000 1.049 348 K CA 0.787 57.138 56.287 0.106 0.000 0.933 348 K CB -0.435 32.105 32.500 0.068 0.000 0.717 348 K HN 0.191 nan 8.250 nan 0.000 0.442 349 L N 1.278 122.510 121.223 0.016 0.000 1.994 349 L HA -0.106 4.234 4.340 0.000 0.000 0.208 349 L C 2.270 179.016 176.870 -0.208 0.000 1.071 349 L CA 2.017 56.807 54.840 -0.084 0.000 0.745 349 L CB -0.927 41.088 42.059 -0.073 0.000 0.892 349 L HN 0.148 nan 8.230 nan 0.000 0.431 350 A N -1.359 121.367 122.820 -0.155 0.000 1.927 350 A HA -0.295 4.025 4.320 0.000 0.000 0.220 350 A C 2.256 179.663 177.584 -0.294 0.000 1.185 350 A CA 2.069 53.970 52.037 -0.226 0.000 0.639 350 A CB -1.029 17.881 19.000 -0.151 0.000 0.820 350 A HN 0.706 nan 8.150 nan 0.000 0.451 351 H N -1.271 117.719 119.070 -0.133 0.000 2.395 351 H HA -0.038 4.518 4.556 0.000 0.000 0.299 351 H C 2.291 177.486 175.328 -0.222 0.000 1.070 351 H CA 1.595 57.563 56.048 -0.133 0.000 1.356 351 H CB -0.131 29.593 29.762 -0.063 0.000 1.401 351 H HN 0.600 nan 8.280 nan 0.000 0.524 352 R N 0.758 121.183 120.500 -0.124 0.000 2.066 352 R HA -0.074 4.266 4.340 0.000 0.000 0.232 352 R C 2.328 178.366 176.300 -0.436 0.000 1.131 352 R CA 0.934 56.914 56.100 -0.201 0.000 0.955 352 R CB -0.091 30.123 30.300 -0.144 0.000 0.851 352 R HN 0.186 nan 8.270 nan 0.000 0.432 353 L N -0.641 120.168 121.223 -0.689 0.000 2.023 353 L HA -0.083 4.258 4.340 0.000 0.000 0.205 353 L C 2.058 178.029 176.870 -1.498 0.000 1.073 353 L CA 1.199 55.332 54.840 -1.178 0.000 0.745 353 L CB -0.436 40.578 42.059 -1.741 0.000 0.900 353 L HN 0.167 nan 8.230 nan 0.000 0.435 354 F N -0.628 118.897 119.950 -0.710 0.000 2.619 354 F HA 0.034 4.561 4.527 0.000 0.000 0.293 354 F C 2.209 177.626 175.800 -0.638 0.000 1.119 354 F CA 0.382 57.972 58.000 -0.684 0.000 1.445 354 F CB -0.134 38.581 39.000 -0.474 0.000 1.119 354 F HN 0.071 nan 8.300 nan 0.000 0.573 355 E N -1.124 118.851 120.200 -0.375 0.000 2.501 355 E HA 0.018 4.368 4.350 0.000 0.000 0.201 355 E C -0.297 176.278 176.600 -0.042 0.000 1.016 355 E CA -0.107 56.243 56.400 -0.084 0.000 0.920 355 E CB 0.016 29.803 29.700 0.145 0.000 1.023 355 E HN 0.340 nan 8.360 nan 0.000 0.474 356 Y N 0.063 120.328 120.300 -0.057 0.000 3.721 356 Y HA -0.320 4.231 4.550 0.000 0.000 0.218 356 Y C -0.276 175.593 175.900 -0.053 0.000 1.188 356 Y CA 1.248 59.306 58.100 -0.070 0.000 1.607 356 Y CB -2.296 36.139 38.460 -0.042 0.000 1.496 356 Y HN 0.112 nan 8.280 nan 0.000 0.626 357 K N 0.103 120.503 120.400 0.000 0.000 2.244 357 K HA 0.352 4.672 4.320 0.000 0.000 0.263 357 K C 0.480 177.067 176.600 -0.022 0.000 1.103 357 K CA -0.346 55.948 56.287 0.012 0.000 0.966 357 K CB 0.791 33.300 32.500 0.014 0.000 1.429 357 K HN 0.367 nan 8.250 nan 0.000 0.434 358 E N 1.761 121.939 120.200 -0.037 0.000 2.208 358 E HA -0.258 4.092 4.350 0.000 0.000 0.202 358 E C 0.879 177.411 176.600 -0.113 0.000 1.014 358 E CA 1.746 58.072 56.400 -0.123 0.000 0.819 358 E CB 0.016 29.656 29.700 -0.099 0.000 0.735 358 E HN 0.784 nan 8.360 nan 0.000 0.469 359 D N 0.624 121.052 120.400 0.046 0.000 2.328 359 D HA -0.062 4.578 4.640 0.000 0.000 0.221 359 D C 0.086 176.529 176.300 0.239 0.000 1.072 359 D CA 0.052 54.173 54.000 0.201 0.000 0.850 359 D CB 0.016 40.893 40.800 0.129 0.000 0.922 359 D HN -0.026 nan 8.370 nan 0.000 0.516 360 S N 0.692 116.497 115.700 0.175 0.000 2.411 360 S HA 0.384 4.854 4.470 0.000 0.000 0.304 360 S C -0.088 174.649 174.600 0.229 0.000 1.098 360 S CA -0.743 57.545 58.200 0.146 0.000 1.068 360 S CB 0.473 63.720 63.200 0.078 0.000 1.032 360 S HN 0.322 nan 8.310 nan 0.000 0.511 361 K N 1.882 122.382 120.400 0.168 0.000 2.444 361 K HA 0.733 5.053 4.320 0.000 0.000 0.252 361 K C -1.356 175.255 176.600 0.019 0.000 0.993 361 K CA -1.289 55.053 56.287 0.093 0.000 0.847 361 K CB 1.069 33.496 32.500 -0.122 0.000 1.340 361 K HN 0.394 nan 8.250 nan 0.000 0.446 362 L N 1.275 122.495 121.223 -0.006 0.000 2.289 362 L HA 0.351 4.691 4.340 0.000 0.000 0.285 362 L C -1.003 175.775 176.870 -0.153 0.000 1.049 362 L CA 0.000 54.755 54.840 -0.143 0.000 0.804 362 L CB 1.261 43.121 42.059 -0.331 0.000 1.195 362 L HN 0.717 nan 8.230 nan 0.000 0.428 363 D N 3.045 123.357 120.400 -0.146 0.000 2.325 363 D HA 0.067 4.708 4.640 0.000 0.000 0.251 363 D C -0.001 176.211 176.300 -0.147 0.000 1.196 363 D CA 0.288 54.249 54.000 -0.066 0.000 0.866 363 D CB 0.474 41.248 40.800 -0.043 0.000 1.101 363 D HN 0.494 nan 8.370 nan 0.000 0.476 364 Y N 2.031 122.311 120.300 -0.034 0.000 2.502 364 Y HA 0.132 4.682 4.550 0.000 0.000 0.295 364 Y C 0.319 176.203 175.900 -0.027 0.000 1.193 364 Y CA -0.128 57.955 58.100 -0.030 0.000 1.295 364 Y CB -0.388 38.050 38.460 -0.037 0.000 1.059 364 Y HN 0.280 nan 8.280 nan 0.000 0.514 365 N N 0.183 118.921 118.700 0.064 0.000 2.473 365 N HA 0.192 4.932 4.740 0.000 0.000 0.291 365 N C -0.518 175.000 175.510 0.014 0.000 1.083 365 N CA -0.564 52.511 53.050 0.041 0.000 0.951 365 N CB 0.464 38.975 38.487 0.038 0.000 1.164 365 N HN 0.111 nan 8.380 nan 0.000 0.480 366 N N -0.135 118.574 118.700 0.016 0.000 2.758 366 N HA -0.179 4.561 4.740 0.000 0.000 0.248 366 N C -1.306 174.201 175.510 -0.006 0.000 1.076 366 N CA 0.144 53.200 53.050 0.009 0.000 0.696 366 N CB -1.147 37.350 38.487 0.018 0.000 0.979 366 N HN 0.482 nan 8.380 nan 0.000 0.550 367 I N 1.621 122.182 120.570 -0.014 0.000 2.371 367 I HA 0.263 4.433 4.170 0.000 0.000 0.290 367 I C -1.638 174.464 176.117 -0.024 0.000 1.028 367 I CA -1.645 59.638 61.300 -0.029 0.000 1.345 367 I CB 0.750 38.733 38.000 -0.028 0.000 1.407 367 I HN -0.060 nan 8.210 nan 0.000 0.501 368 P HA 0.209 nan 4.420 nan 0.000 0.288 368 P C -0.759 176.519 177.300 -0.037 0.000 1.267 368 P CA -0.349 62.740 63.100 -0.019 0.000 0.815 368 P CB 1.751 33.448 31.700 -0.005 0.000 0.989 369 T N 0.930 115.459 114.554 -0.043 0.000 2.916 369 T HA 0.482 4.832 4.350 0.000 0.000 0.305 369 T C -1.505 173.138 174.700 -0.096 0.000 1.119 369 T CA -0.514 61.541 62.100 -0.075 0.000 1.008 369 T CB 1.109 69.932 68.868 -0.075 0.000 1.129 369 T HN 0.106 nan 8.240 nan 0.000 0.480 370 V N 4.424 124.211 119.914 -0.212 0.000 2.656 370 V HA 0.646 4.767 4.120 0.000 0.000 0.307 370 V C -0.630 175.144 176.094 -0.534 0.000 1.051 370 V CA -0.653 61.410 62.300 -0.395 0.000 0.893 370 V CB 2.154 33.630 31.823 -0.579 0.000 0.999 370 V HN 0.826 nan 8.190 nan 0.000 0.426 371 V N 5.179 124.797 119.914 -0.494 0.000 2.378 371 V HA 0.411 4.532 4.120 0.000 0.000 0.288 371 V C -0.415 175.365 176.094 -0.523 0.000 1.016 371 V CA -0.436 61.642 62.300 -0.370 0.000 0.840 371 V CB 1.348 33.058 31.823 -0.189 0.000 0.994 371 V HN 0.733 nan 8.190 nan 0.000 0.431 372 F N 3.914 123.677 119.950 -0.311 0.000 2.662 372 F HA 0.235 4.762 4.527 0.000 0.000 0.365 372 F C 1.420 177.096 175.800 -0.208 0.000 1.222 372 F CA -0.065 57.554 58.000 -0.634 0.000 1.315 372 F CB -0.253 38.005 39.000 -1.237 0.000 1.711 372 F HN 0.596 nan 8.300 nan 0.000 0.651 373 S N -0.597 115.133 115.700 0.050 0.000 2.647 373 S HA 0.458 4.928 4.470 0.000 0.000 0.284 373 S C -0.407 174.297 174.600 0.175 0.000 1.134 373 S CA -0.793 57.520 58.200 0.189 0.000 1.027 373 S CB 0.990 64.245 63.200 0.091 0.000 1.180 373 S HN 0.393 nan 8.310 nan 0.000 0.521 374 H N 1.179 120.377 119.070 0.214 0.000 2.887 374 H HA 0.449 5.006 4.556 0.000 0.000 0.300 374 H C -2.701 172.672 175.328 0.075 0.000 1.038 374 H CA -1.332 54.804 56.048 0.147 0.000 1.352 374 H CB 1.144 30.932 29.762 0.043 0.000 1.473 374 H HN 0.431 nan 8.280 nan 0.000 0.503 375 P HA 0.168 nan 4.420 nan 0.000 0.276 375 P C -2.565 174.788 177.300 0.088 0.000 1.252 375 P CA -1.621 61.552 63.100 0.121 0.000 0.802 375 P CB 0.370 32.126 31.700 0.094 0.000 1.035 376 P HA 0.113 nan 4.420 nan 0.000 0.269 376 P C -0.484 176.766 177.300 -0.083 0.000 1.209 376 P CA 0.674 63.751 63.100 -0.039 0.000 0.776 376 P CB 0.294 31.976 31.700 -0.030 0.000 0.876 377 I N 1.836 122.307 120.570 -0.164 0.000 2.412 377 I HA 0.555 4.726 4.170 0.000 0.000 0.296 377 I C 0.787 176.837 176.117 -0.111 0.000 0.987 377 I CA -0.273 60.966 61.300 -0.101 0.000 1.180 377 I CB 1.917 39.850 38.000 -0.111 0.000 1.340 377 I HN 0.342 nan 8.210 nan 0.000 0.455 378 G N 2.484 111.272 108.800 -0.019 0.000 2.566 378 G HA2 0.613 4.573 3.960 0.000 0.000 0.311 378 G HA3 0.613 4.573 3.960 0.000 0.000 0.311 378 G C -1.153 173.788 174.900 0.069 0.000 1.322 378 G CA -0.378 44.718 45.100 -0.007 0.000 0.969 378 G HN 0.503 nan 8.290 nan 0.000 0.490 379 T N -0.483 114.113 114.554 0.071 0.000 3.012 379 T HA 0.590 4.940 4.350 0.000 0.000 0.330 379 T C -1.834 172.883 174.700 0.027 0.000 1.321 379 T CA -0.466 61.698 62.100 0.106 0.000 1.067 379 T CB 1.824 70.858 68.868 0.277 0.000 1.235 379 T HN 1.305 nan 8.240 nan 0.000 0.479 380 V N 4.526 124.418 119.914 -0.037 0.000 2.817 380 V HA 0.823 4.943 4.120 0.000 0.000 0.303 380 V C 0.348 176.404 176.094 -0.063 0.000 1.151 380 V CA 1.201 63.481 62.300 -0.032 0.000 0.929 380 V CB 0.986 32.809 31.823 -0.001 0.000 1.030 380 V HN 1.933 nan 8.190 nan 0.000 0.427 381 G N 5.222 114.015 108.800 -0.010 0.000 2.466 381 G HA2 -0.101 3.859 3.960 0.000 0.000 0.218 381 G HA3 -0.101 3.859 3.960 0.000 0.000 0.218 381 G C -0.906 174.036 174.900 0.071 0.000 1.237 381 G CA -0.250 44.859 45.100 0.014 0.000 0.954 381 G HN 1.160 nan 8.290 nan 0.000 0.580 382 L N 1.813 123.096 121.223 0.099 0.000 2.350 382 L HA 0.544 4.885 4.340 0.000 0.000 0.275 382 L C 1.646 178.667 176.870 0.253 0.000 1.099 382 L CA -0.136 54.787 54.840 0.139 0.000 0.808 382 L CB 1.454 43.599 42.059 0.142 0.000 1.149 382 L HN 1.017 nan 8.230 nan 0.000 0.442 383 T N -2.276 112.364 114.554 0.143 0.000 2.816 383 T HA 0.077 4.427 4.350 0.000 0.000 0.282 383 T C 0.923 175.671 174.700 0.080 0.000 0.993 383 T CA -0.614 61.502 62.100 0.026 0.000 0.994 383 T CB 1.302 70.098 68.868 -0.120 0.000 1.025 383 T HN 0.679 nan 8.240 nan 0.000 0.529 384 E N 0.137 120.359 120.200 0.036 0.000 2.118 384 E HA -0.211 4.139 4.350 0.000 0.000 0.195 384 E C 1.454 178.088 176.600 0.057 0.000 0.992 384 E CA 1.506 57.940 56.400 0.057 0.000 0.804 384 E CB -0.040 29.675 29.700 0.027 0.000 0.741 384 E HN 0.644 nan 8.360 nan 0.000 0.458 385 D N 0.043 120.461 120.400 0.031 0.000 2.162 385 D HA -0.101 4.539 4.640 0.000 0.000 0.203 385 D C 1.614 177.951 176.300 0.063 0.000 0.967 385 D CA 0.724 54.748 54.000 0.040 0.000 0.840 385 D CB 0.053 40.859 40.800 0.010 0.000 0.972 385 D HN 0.289 nan 8.370 nan 0.000 0.482 386 E N 0.704 120.930 120.200 0.044 0.000 2.204 386 E HA -0.079 4.271 4.350 0.000 0.000 0.194 386 E C 1.978 178.642 176.600 0.107 0.000 0.989 386 E CA 0.594 57.021 56.400 0.045 0.000 0.824 386 E CB 0.133 29.841 29.700 0.014 0.000 0.756 386 E HN 0.146 nan 8.360 nan 0.000 0.477 387 A N 1.098 124.005 122.820 0.145 0.000 1.874 387 A HA -0.078 4.243 4.320 0.000 0.000 0.214 387 A C 2.133 179.872 177.584 0.258 0.000 1.189 387 A CA 0.607 52.796 52.037 0.254 0.000 0.615 387 A CB -0.383 18.755 19.000 0.229 0.000 0.830 387 A HN 0.106 nan 8.150 nan 0.000 0.443 388 I N -0.785 119.883 120.570 0.165 0.000 2.264 388 I HA -0.283 3.887 4.170 0.000 0.000 0.248 388 I C 2.606 178.791 176.117 0.113 0.000 1.111 388 I CA 1.721 63.098 61.300 0.128 0.000 1.382 388 I CB -0.438 37.614 38.000 0.086 0.000 1.060 388 I HN 0.559 nan 8.210 nan 0.000 0.418 389 H N 1.669 120.749 119.070 0.017 0.000 2.363 389 H HA -0.176 4.380 4.556 0.000 0.000 0.301 389 H C 2.124 177.412 175.328 -0.068 0.000 1.074 389 H CA 1.665 57.701 56.048 -0.020 0.000 1.354 389 H CB 0.168 29.913 29.762 -0.028 0.000 1.397 389 H HN 0.248 nan 8.280 nan 0.000 0.516 390 K N -0.907 119.456 120.400 -0.063 0.000 2.365 390 K HA -0.085 4.236 4.320 0.000 0.000 0.197 390 K C 0.750 177.047 176.600 -0.504 0.000 1.042 390 K CA 0.807 56.903 56.287 -0.319 0.000 0.987 390 K CB 0.255 32.510 32.500 -0.408 0.000 0.779 390 K HN 0.228 nan 8.250 nan 0.000 0.484 391 Y N -0.874 119.410 120.300 -0.028 0.000 2.664 391 Y HA 0.320 4.870 4.550 0.000 0.000 0.278 391 Y C 0.671 176.547 175.900 -0.039 0.000 1.130 391 Y CA 0.306 58.389 58.100 -0.028 0.000 1.260 391 Y CB 1.278 39.733 38.460 -0.009 0.000 1.369 391 Y HN 0.106 nan 8.280 nan 0.000 0.499 392 G N 0.255 109.124 108.800 0.116 0.000 2.742 392 G HA2 -0.109 3.851 3.960 0.000 0.000 0.686 392 G HA3 -0.109 3.851 3.960 0.000 0.000 0.686 392 G C -0.007 174.926 174.900 0.056 0.000 1.220 392 G CA -0.452 44.677 45.100 0.049 0.000 0.783 392 G HN 0.100 nan 8.290 nan 0.000 0.646 393 I N 0.651 121.240 120.570 0.031 0.000 2.248 393 I HA -0.136 4.034 4.170 0.000 0.000 0.248 393 I C 2.373 178.495 176.117 0.008 0.000 1.107 393 I CA 2.486 63.798 61.300 0.020 0.000 1.373 393 I CB -0.767 37.239 38.000 0.010 0.000 1.055 393 I HN 0.723 nan 8.210 nan 0.000 0.418 394 E N 1.022 121.227 120.200 0.008 0.000 2.204 394 E HA -0.144 4.206 4.350 0.000 0.000 0.195 394 E C 1.220 177.815 176.600 -0.008 0.000 0.990 394 E CA 1.253 57.652 56.400 -0.002 0.000 0.821 394 E CB -0.586 29.114 29.700 0.001 0.000 0.750 394 E HN 0.578 nan 8.360 nan 0.000 0.477 395 N N 0.396 119.099 118.700 0.004 0.000 2.214 395 N HA 0.092 4.832 4.740 0.000 0.000 0.214 395 N C -0.896 174.579 175.510 -0.059 0.000 1.132 395 N CA 0.110 53.148 53.050 -0.020 0.000 0.856 395 N CB 1.492 39.985 38.487 0.009 0.000 1.020 395 N HN -0.022 nan 8.380 nan 0.000 0.509 396 V N 1.404 121.297 119.914 -0.035 0.000 2.444 396 V HA 0.270 4.390 4.120 0.000 0.000 0.294 396 V C -0.180 175.872 176.094 -0.070 0.000 1.022 396 V CA -0.752 61.519 62.300 -0.048 0.000 0.850 396 V CB 2.071 33.903 31.823 0.015 0.000 0.992 396 V HN -0.061 nan 8.190 nan 0.000 0.426 397 K N 3.533 123.873 120.400 -0.100 0.000 2.323 397 K HA 0.685 5.005 4.320 0.000 0.000 0.259 397 K C -0.277 176.215 176.600 -0.181 0.000 0.947 397 K CA -0.211 55.973 56.287 -0.171 0.000 0.819 397 K CB 1.769 34.148 32.500 -0.202 0.000 1.109 397 K HN 0.806 nan 8.250 nan 0.000 0.429 398 T N 1.381 115.802 114.554 -0.222 0.000 2.855 398 T HA 0.566 4.916 4.350 0.000 0.000 0.281 398 T C -0.921 173.621 174.700 -0.263 0.000 1.007 398 T CA -0.443 61.576 62.100 -0.134 0.000 1.009 398 T CB 0.461 69.303 68.868 -0.045 0.000 0.983 398 T HN 0.385 nan 8.240 nan 0.000 0.455 399 Y N 1.158 121.436 120.300 -0.037 0.000 2.524 399 Y HA 0.682 5.232 4.550 0.000 0.000 0.344 399 Y C 0.522 176.412 175.900 -0.016 0.000 1.012 399 Y CA -0.456 57.624 58.100 -0.034 0.000 1.068 399 Y CB 2.642 41.065 38.460 -0.061 0.000 1.249 399 Y HN 1.133 nan 8.280 nan 0.000 0.468 400 S N -0.069 115.730 115.700 0.165 0.000 2.567 400 S HA 0.714 5.184 4.470 0.000 0.000 0.270 400 S C -1.117 173.552 174.600 0.114 0.000 1.152 400 S CA -0.881 57.389 58.200 0.116 0.000 0.835 400 S CB 2.063 65.317 63.200 0.090 0.000 1.115 400 S HN 0.652 nan 8.310 nan 0.000 0.459 401 T N -0.054 114.580 114.554 0.133 0.000 2.841 401 T HA 0.834 5.184 4.350 0.000 0.000 0.296 401 T C -1.650 173.187 174.700 0.229 0.000 1.166 401 T CA -0.259 61.941 62.100 0.167 0.000 1.007 401 T CB 1.782 70.745 68.868 0.157 0.000 1.253 401 T HN 1.345 nan 8.240 nan 0.000 0.511 402 S N 1.716 117.588 115.700 0.288 0.000 2.592 402 S HA 0.748 5.218 4.470 0.000 0.000 0.275 402 S C -1.707 173.115 174.600 0.370 0.000 1.169 402 S CA -0.719 57.633 58.200 0.253 0.000 0.958 402 S CB 0.220 63.495 63.200 0.126 0.000 1.095 402 S HN 0.775 nan 8.310 nan 0.000 0.471 403 F N 0.111 120.104 119.950 0.072 0.000 2.741 403 F HA 0.724 5.251 4.527 0.000 0.000 0.313 403 F C -0.880 174.981 175.800 0.102 0.000 1.153 403 F CA -0.936 57.112 58.000 0.080 0.000 0.931 403 F CB 0.915 39.965 39.000 0.083 0.000 1.335 403 F HN 0.260 nan 8.300 nan 0.000 0.460 404 T N 2.513 117.173 114.554 0.177 0.000 2.753 404 T HA 0.478 4.829 4.350 0.000 0.000 0.297 404 T C -2.705 172.150 174.700 0.259 0.000 0.981 404 T CA -1.100 61.072 62.100 0.120 0.000 0.956 404 T CB 0.772 69.725 68.868 0.141 0.000 0.936 404 T HN 0.342 nan 8.240 nan 0.000 0.463 405 P HA -0.035 nan 4.420 nan 0.000 0.263 405 P C 1.221 178.704 177.300 0.305 0.000 1.175 405 P CA 0.046 63.327 63.100 0.302 0.000 0.761 405 P CB 0.336 32.176 31.700 0.234 0.000 0.794 406 M N 2.159 121.924 119.600 0.275 0.000 2.623 406 M HA -0.188 4.292 4.480 0.000 0.000 0.258 406 M C 1.373 177.765 176.300 0.153 0.000 1.067 406 M CA 1.505 56.921 55.300 0.193 0.000 1.068 406 M CB -0.807 31.882 32.600 0.149 0.000 1.409 406 M HN 0.274 nan 8.290 nan 0.000 0.504 407 Y N 0.695 121.042 120.300 0.078 0.000 2.352 407 Y HA -0.152 4.398 4.550 0.000 0.000 0.292 407 Y C 1.603 177.527 175.900 0.041 0.000 1.136 407 Y CA 1.630 59.749 58.100 0.031 0.000 1.227 407 Y CB -0.233 38.161 38.460 -0.110 0.000 0.991 407 Y HN 0.382 nan 8.280 nan 0.000 0.545 408 H N -0.460 118.643 119.070 0.056 0.000 2.529 408 H HA 0.386 4.942 4.556 0.000 0.000 0.277 408 H C 2.000 177.315 175.328 -0.022 0.000 1.004 408 H CA 0.416 56.468 56.048 0.006 0.000 1.167 408 H CB 0.036 29.884 29.762 0.143 0.000 1.445 408 H HN 0.495 nan 8.280 nan 0.000 0.554 409 A N 0.899 123.759 122.820 0.066 0.000 2.015 409 A HA -0.074 4.247 4.320 0.000 0.000 0.219 409 A C 1.933 179.491 177.584 -0.044 0.000 1.163 409 A CA 1.631 53.687 52.037 0.031 0.000 0.646 409 A CB -0.265 18.753 19.000 0.029 0.000 0.806 409 A HN 0.240 nan 8.150 nan 0.000 0.448 410 V N -2.568 117.262 119.914 -0.139 0.000 3.176 410 V HA 0.314 4.434 4.120 0.000 0.000 0.332 410 V C 0.220 176.183 176.094 -0.218 0.000 1.414 410 V CA 0.360 62.527 62.300 -0.222 0.000 1.133 410 V CB -0.796 30.797 31.823 -0.384 0.000 1.088 410 V HN 0.453 nan 8.190 nan 0.000 0.473 411 T N -2.817 111.686 114.554 -0.084 0.000 2.885 411 T HA 0.533 4.884 4.350 0.000 0.000 0.285 411 T C 0.595 175.322 174.700 0.044 0.000 1.019 411 T CA -0.731 61.379 62.100 0.018 0.000 1.010 411 T CB 2.404 71.382 68.868 0.183 0.000 1.022 411 T HN 0.029 nan 8.240 nan 0.000 0.466 412 K N 0.817 121.244 120.400 0.046 0.000 2.103 412 K HA 0.026 4.347 4.320 0.000 0.000 0.204 412 K C 1.207 177.819 176.600 0.021 0.000 1.052 412 K CA 0.621 56.923 56.287 0.024 0.000 0.945 412 K CB -0.216 32.298 32.500 0.023 0.000 0.722 412 K HN 0.628 nan 8.250 nan 0.000 0.443 413 R N 1.788 122.323 120.500 0.058 0.000 2.543 413 R HA 0.013 4.353 4.340 0.000 0.000 0.277 413 R C -0.424 175.806 176.300 -0.118 0.000 1.074 413 R CA 0.430 56.548 56.100 0.029 0.000 1.076 413 R CB 0.463 30.851 30.300 0.146 0.000 0.993 413 R HN -0.149 nan 8.270 nan 0.000 0.459 414 K N 2.008 122.254 120.400 -0.257 0.000 2.512 414 K HA 0.393 4.713 4.320 0.000 0.000 0.263 414 K C -1.091 175.261 176.600 -0.413 0.000 0.966 414 K CA -0.783 55.156 56.287 -0.580 0.000 0.851 414 K CB 2.216 34.554 32.500 -0.269 0.000 1.395 414 K HN 0.847 nan 8.250 nan 0.000 0.440 415 T N -1.770 112.533 114.554 -0.418 0.000 2.923 415 T HA 0.532 4.882 4.350 0.000 0.000 0.311 415 T C -0.443 174.246 174.700 -0.018 0.000 1.183 415 T CA -0.961 61.096 62.100 -0.071 0.000 1.020 415 T CB 2.190 71.134 68.868 0.127 0.000 1.165 415 T HN 0.346 nan 8.240 nan 0.000 0.482 416 K N 0.158 120.542 120.400 -0.026 0.000 2.240 416 K HA 0.728 5.049 4.320 0.000 0.000 0.237 416 K C -0.815 175.706 176.600 -0.132 0.000 1.027 416 K CA -0.891 55.354 56.287 -0.070 0.000 0.937 416 K CB 1.464 33.931 32.500 -0.055 0.000 1.171 416 K HN 0.729 nan 8.250 nan 0.000 0.479 417 C N 1.702 120.821 119.300 -0.301 0.000 2.505 417 C HA 0.503 4.963 4.460 0.000 0.000 0.342 417 C C -1.117 173.716 174.990 -0.261 0.000 1.121 417 C CA -0.542 58.244 59.018 -0.387 0.000 1.306 417 C CB -0.105 27.129 27.740 -0.843 0.000 1.897 417 C HN 0.529 nan 8.230 nan 0.000 0.446 418 V N 4.945 124.820 119.914 -0.065 0.000 2.555 418 V HA 0.811 4.931 4.120 0.000 0.000 0.302 418 V C -0.592 175.554 176.094 0.086 0.000 1.038 418 V CA -0.629 61.693 62.300 0.037 0.000 0.887 418 V CB 1.744 33.589 31.823 0.036 0.000 0.991 418 V HN 0.905 nan 8.190 nan 0.000 0.434 419 M N 4.513 124.191 119.600 0.131 0.000 2.213 419 M HA 0.543 5.023 4.480 0.000 0.000 0.286 419 M C -0.865 175.496 176.300 0.101 0.000 1.008 419 M CA -0.379 54.989 55.300 0.115 0.000 0.937 419 M CB 2.480 35.159 32.600 0.131 0.000 1.600 419 M HN 0.860 nan 8.290 nan 0.000 0.450 420 K N 3.786 124.248 120.400 0.103 0.000 2.259 420 K HA 0.772 5.092 4.320 0.000 0.000 0.252 420 K C -1.662 174.977 176.600 0.065 0.000 0.936 420 K CA -0.627 55.728 56.287 0.113 0.000 0.810 420 K CB 2.240 34.842 32.500 0.169 0.000 1.143 420 K HN 0.870 nan 8.250 nan 0.000 0.427 421 M N 5.181 124.810 119.600 0.049 0.000 2.142 421 M HA 0.265 4.745 4.480 0.000 0.000 0.299 421 M C -1.778 174.538 176.300 0.027 0.000 0.960 421 M CA -0.831 54.449 55.300 -0.033 0.000 0.920 421 M CB 1.597 34.137 32.600 -0.100 0.000 1.541 421 M HN 0.313 nan 8.290 nan 0.000 0.429 422 V N 4.947 124.860 119.914 -0.001 0.000 2.348 422 V HA 0.361 4.481 4.120 0.000 0.000 0.270 422 V C -0.386 175.693 176.094 -0.025 0.000 1.037 422 V CA -0.479 61.835 62.300 0.024 0.000 0.872 422 V CB 0.646 32.521 31.823 0.087 0.000 1.002 422 V HN 0.939 nan 8.190 nan 0.000 0.464 423 C N 4.443 123.726 119.300 -0.027 0.000 2.411 423 C HA 0.909 5.369 4.460 0.000 0.000 0.330 423 C C 0.649 175.554 174.990 -0.141 0.000 1.224 423 C CA -0.682 58.294 59.018 -0.070 0.000 1.770 423 C CB 0.961 28.700 27.740 -0.001 0.000 2.297 423 C HN 0.969 nan 8.230 nan 0.000 0.507 424 A N 3.532 126.200 122.820 -0.253 0.000 2.350 424 A HA 0.837 5.157 4.320 0.000 0.000 0.324 424 A C -0.190 177.176 177.584 -0.364 0.000 1.118 424 A CA -0.328 51.416 52.037 -0.487 0.000 0.783 424 A CB 0.339 18.643 19.000 -1.161 0.000 1.236 424 A HN 1.149 nan 8.150 nan 0.000 0.457 425 N N -0.303 118.214 118.700 -0.306 0.000 6.799 425 N HA -0.211 4.529 4.740 0.000 0.000 0.418 425 N C 0.554 176.008 175.510 -0.093 0.000 0.942 425 N CA 0.957 53.912 53.050 -0.159 0.000 1.476 425 N CB -0.222 38.182 38.487 -0.138 0.000 0.802 425 N HN 0.824 nan 8.380 nan 0.000 0.350 426 K N 0.997 121.365 120.400 -0.054 0.000 2.217 426 K HA -0.108 4.212 4.320 0.000 0.000 0.202 426 K C 1.633 178.220 176.600 -0.023 0.000 1.051 426 K CA 1.472 57.741 56.287 -0.030 0.000 0.952 426 K CB 0.068 32.558 32.500 -0.017 0.000 0.736 426 K HN 0.503 nan 8.250 nan 0.000 0.453 427 E N 0.852 121.035 120.200 -0.029 0.000 2.285 427 E HA -0.162 4.188 4.350 0.000 0.000 0.194 427 E C -0.511 176.075 176.600 -0.024 0.000 0.997 427 E CA 0.706 57.095 56.400 -0.019 0.000 0.845 427 E CB -0.185 29.506 29.700 -0.015 0.000 0.782 427 E HN 0.290 nan 8.360 nan 0.000 0.491 428 E N 0.900 121.073 120.200 -0.045 0.000 2.266 428 E HA -0.157 4.193 4.350 0.000 0.000 0.209 428 E C -0.724 175.837 176.600 -0.065 0.000 1.286 428 E CA 0.368 56.739 56.400 -0.048 0.000 0.677 428 E CB -1.312 28.388 29.700 -0.001 0.000 1.173 428 E HN 0.217 nan 8.360 nan 0.000 0.384 429 K N 1.146 121.495 120.400 -0.085 0.000 2.379 429 K HA 0.209 4.529 4.320 0.000 0.000 0.284 429 K C 0.026 176.573 176.600 -0.089 0.000 1.044 429 K CA -0.316 55.932 56.287 -0.064 0.000 0.974 429 K CB 0.837 33.306 32.500 -0.053 0.000 0.962 429 K HN 0.026 nan 8.250 nan 0.000 0.474 430 V N 6.704 126.559 119.914 -0.098 0.000 2.390 430 V HA -0.047 4.073 4.120 0.000 0.000 0.260 430 V C 0.999 177.049 176.094 -0.074 0.000 1.043 430 V CA 0.069 62.273 62.300 -0.161 0.000 1.047 430 V CB 0.433 32.040 31.823 -0.360 0.000 1.066 430 V HN 0.726 nan 8.190 nan 0.000 0.481 431 V N 2.102 121.982 119.914 -0.057 0.000 3.542 431 V HA 0.695 4.815 4.120 0.000 0.000 0.296 431 V C 0.747 176.840 176.094 -0.000 0.000 1.364 431 V CA 0.517 62.821 62.300 0.008 0.000 1.118 431 V CB -0.006 31.863 31.823 0.077 0.000 0.972 431 V HN 0.840 nan 8.190 nan 0.000 0.430 432 G N 0.253 109.007 108.800 -0.077 0.000 2.657 432 G HA2 0.617 4.577 3.960 0.000 0.000 0.303 432 G HA3 0.617 4.577 3.960 0.000 0.000 0.303 432 G C -1.616 173.048 174.900 -0.393 0.000 1.457 432 G CA -0.607 44.376 45.100 -0.195 0.000 0.982 432 G HN 0.178 nan 8.290 nan 0.000 0.583 433 I N 2.890 123.123 120.570 -0.563 0.000 2.466 433 I HA 0.491 4.662 4.170 0.000 0.000 0.289 433 I C -0.812 174.952 176.117 -0.589 0.000 1.026 433 I CA -0.866 60.163 61.300 -0.452 0.000 1.078 433 I CB 2.331 40.197 38.000 -0.222 0.000 1.249 433 I HN 0.438 nan 8.210 nan 0.000 0.429 434 H N 7.688 126.764 119.070 0.010 0.000 2.679 434 H HA 0.770 5.326 4.556 0.000 0.000 0.360 434 H C -0.844 174.504 175.328 0.033 0.000 1.105 434 H CA -0.799 55.272 56.048 0.038 0.000 1.196 434 H CB 2.307 32.101 29.762 0.053 0.000 1.636 434 H HN 0.573 nan 8.280 nan 0.000 0.531 435 M N 0.817 120.504 119.600 0.145 0.000 2.643 435 M HA 0.442 4.922 4.480 0.000 0.000 0.276 435 M C -1.825 174.512 176.300 0.063 0.000 1.200 435 M CA -0.919 54.436 55.300 0.091 0.000 0.863 435 M CB 3.508 36.150 32.600 0.070 0.000 1.711 435 M HN 0.471 nan 8.290 nan 0.000 0.492 436 Q N 0.940 120.763 119.800 0.038 0.000 2.271 436 Q HA 0.789 5.129 4.340 0.000 0.000 0.268 436 Q C -1.277 174.725 176.000 0.004 0.000 1.021 436 Q CA -0.120 55.691 55.803 0.015 0.000 0.802 436 Q CB 2.640 31.381 28.738 0.004 0.000 1.282 436 Q HN 1.219 nan 8.270 nan 0.000 0.431 437 G N 1.884 110.695 108.800 0.019 0.000 2.313 437 G HA2 0.193 4.154 3.960 0.000 0.000 0.296 437 G HA3 0.193 4.154 3.960 0.000 0.000 0.296 437 G C -1.677 173.262 174.900 0.065 0.000 1.356 437 G CA -1.074 44.038 45.100 0.021 0.000 0.833 437 G HN 0.566 nan 8.290 nan 0.000 0.552 438 L N 1.173 122.444 121.223 0.080 0.000 2.455 438 L HA 0.394 4.734 4.340 0.000 0.000 0.272 438 L C 1.716 178.648 176.870 0.103 0.000 1.174 438 L CA 1.556 56.456 54.840 0.100 0.000 0.869 438 L CB 0.757 42.861 42.059 0.074 0.000 1.130 438 L HN 1.866 nan 8.230 nan 0.000 0.474 439 G N 1.611 110.486 108.800 0.125 0.000 2.225 439 G HA2 -0.289 3.671 3.960 0.000 0.000 0.254 439 G HA3 -0.289 3.671 3.960 0.000 0.000 0.254 439 G C 0.824 175.790 174.900 0.110 0.000 0.988 439 G CA 0.202 45.374 45.100 0.119 0.000 0.625 439 G HN 0.697 nan 8.290 nan 0.000 0.527 440 C N 2.184 121.540 119.300 0.092 0.000 2.443 440 C HA 0.075 4.535 4.460 0.000 0.000 0.290 440 C C 2.566 177.565 174.990 0.015 0.000 1.476 440 C CA 1.251 60.308 59.018 0.065 0.000 1.772 440 C CB -0.889 26.878 27.740 0.044 0.000 1.714 440 C HN 0.766 nan 8.230 nan 0.000 0.562 441 D N 0.670 121.073 120.400 0.006 0.000 2.162 441 D HA -0.101 4.539 4.640 0.000 0.000 0.205 441 D C 1.627 177.941 176.300 0.023 0.000 0.964 441 D CA 1.117 55.081 54.000 -0.060 0.000 0.847 441 D CB -0.515 40.261 40.800 -0.040 0.000 0.988 441 D HN 0.347 nan 8.370 nan 0.000 0.480 442 E N -0.128 120.116 120.200 0.072 0.000 2.385 442 E HA 0.070 4.421 4.350 0.000 0.000 0.194 442 E C 1.973 178.607 176.600 0.055 0.000 1.013 442 E CA -0.081 56.359 56.400 0.067 0.000 0.866 442 E CB 0.033 29.779 29.700 0.076 0.000 0.832 442 E HN 0.372 nan 8.360 nan 0.000 0.500 443 M N 0.213 119.861 119.600 0.080 0.000 2.319 443 M HA -0.091 4.390 4.480 0.000 0.000 0.265 443 M C 1.965 178.358 176.300 0.155 0.000 1.068 443 M CA 0.698 56.070 55.300 0.121 0.000 1.118 443 M CB 0.139 32.844 32.600 0.176 0.000 1.395 443 M HN 0.099 nan 8.290 nan 0.000 0.435 444 L N 0.504 121.802 121.223 0.124 0.000 2.072 444 L HA -0.181 4.159 4.340 0.000 0.000 0.205 444 L C 2.316 179.240 176.870 0.091 0.000 1.079 444 L CA 1.819 56.745 54.840 0.144 0.000 0.752 444 L CB -0.696 41.407 42.059 0.074 0.000 0.906 444 L HN 0.312 nan 8.230 nan 0.000 0.436 445 Q N -0.314 119.502 119.800 0.026 0.000 2.133 445 Q HA -0.188 4.152 4.340 0.000 0.000 0.208 445 Q C 2.056 178.028 176.000 -0.047 0.000 0.991 445 Q CA 2.235 58.034 55.803 -0.006 0.000 0.867 445 Q CB -0.868 27.860 28.738 -0.017 0.000 0.911 445 Q HN 0.578 nan 8.270 nan 0.000 0.417 446 G N -1.087 107.639 108.800 -0.124 0.000 2.433 446 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 446 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 446 G C 0.970 175.705 174.900 -0.276 0.000 1.186 446 G CA 0.806 45.748 45.100 -0.264 0.000 0.779 446 G HN 0.409 nan 8.290 nan 0.000 0.543 447 F N 1.865 121.791 119.950 -0.041 0.000 2.269 447 F HA 0.106 4.633 4.527 0.000 0.000 0.301 447 F C 2.972 178.790 175.800 0.030 0.000 1.082 447 F CA 0.564 58.554 58.000 -0.016 0.000 1.360 447 F CB -0.431 38.620 39.000 0.084 0.000 1.041 447 F HN 0.244 nan 8.300 nan 0.000 0.512 448 A N -0.198 122.718 122.820 0.160 0.000 1.933 448 A HA -0.102 4.219 4.320 0.000 0.000 0.218 448 A C 2.374 179.991 177.584 0.055 0.000 1.175 448 A CA 1.777 53.870 52.037 0.094 0.000 0.628 448 A CB -1.113 17.917 19.000 0.050 0.000 0.814 448 A HN 0.181 nan 8.150 nan 0.000 0.444 449 V N -0.260 119.662 119.914 0.014 0.000 2.307 449 V HA -0.203 3.917 4.120 0.000 0.000 0.245 449 V C 3.061 179.160 176.094 0.009 0.000 1.045 449 V CA 1.847 64.141 62.300 -0.011 0.000 1.024 449 V CB -1.257 30.534 31.823 -0.053 0.000 0.651 449 V HN 0.600 nan 8.190 nan 0.000 0.449 450 A N -0.009 122.815 122.820 0.007 0.000 1.883 450 A HA -0.172 4.148 4.320 0.000 0.000 0.217 450 A C 2.384 180.057 177.584 0.148 0.000 1.186 450 A CA 2.197 54.255 52.037 0.035 0.000 0.624 450 A CB -0.777 18.183 19.000 -0.067 0.000 0.822 450 A HN 0.336 nan 8.150 nan 0.000 0.444 451 V N 0.280 120.318 119.914 0.206 0.000 2.343 451 V HA -0.239 3.881 4.120 0.000 0.000 0.247 451 V C 2.544 178.699 176.094 0.102 0.000 1.051 451 V CA 2.397 64.808 62.300 0.184 0.000 1.036 451 V CB -0.657 31.259 31.823 0.156 0.000 0.654 451 V HN 0.604 nan 8.190 nan 0.000 0.451 452 K N 0.088 120.530 120.400 0.071 0.000 2.283 452 K HA -0.033 4.287 4.320 0.000 0.000 0.202 452 K C 1.855 178.476 176.600 0.036 0.000 1.048 452 K CA 1.496 57.807 56.287 0.040 0.000 0.948 452 K CB -0.350 32.161 32.500 0.018 0.000 0.742 452 K HN 0.435 nan 8.250 nan 0.000 0.458 453 M N -1.143 118.483 119.600 0.043 0.000 2.558 453 M HA 0.131 4.611 4.480 0.000 0.000 0.255 453 M C 0.539 176.867 176.300 0.047 0.000 1.113 453 M CA 0.817 56.137 55.300 0.034 0.000 1.097 453 M CB 0.380 32.995 32.600 0.024 0.000 1.426 453 M HN 0.351 nan 8.290 nan 0.000 0.488 454 G N 1.508 110.349 108.800 0.067 0.000 2.255 454 G HA2 -0.108 3.852 3.960 0.000 0.000 0.239 454 G HA3 -0.108 3.852 3.960 0.000 0.000 0.239 454 G C -0.010 174.941 174.900 0.086 0.000 1.083 454 G CA -0.063 45.078 45.100 0.068 0.000 0.826 454 G HN 0.661 nan 8.290 nan 0.000 0.493 455 A N -0.012 122.894 122.820 0.143 0.000 2.386 455 A HA 0.844 5.164 4.320 0.000 0.000 0.248 455 A C 1.034 178.709 177.584 0.151 0.000 1.082 455 A CA 1.059 53.219 52.037 0.204 0.000 0.789 455 A CB 0.434 19.686 19.000 0.421 0.000 1.025 455 A HN 1.941 nan 8.150 nan 0.000 0.490 456 T N -1.406 113.227 114.554 0.132 0.000 2.949 456 T HA 0.460 4.810 4.350 0.000 0.000 0.287 456 T C 0.733 175.450 174.700 0.029 0.000 1.034 456 T CA -0.368 61.756 62.100 0.039 0.000 1.018 456 T CB 1.340 70.225 68.868 0.028 0.000 1.135 456 T HN 0.581 nan 8.240 nan 0.000 0.532 457 K N 0.549 120.897 120.400 -0.085 0.000 2.281 457 K HA 0.047 4.367 4.320 0.000 0.000 0.203 457 K C 2.092 178.674 176.600 -0.031 0.000 1.046 457 K CA 1.556 57.746 56.287 -0.161 0.000 0.938 457 K CB -0.912 31.462 32.500 -0.209 0.000 0.737 457 K HN 0.696 nan 8.250 nan 0.000 0.458 458 A N 0.813 123.643 122.820 0.017 0.000 1.929 458 A HA -0.112 4.208 4.320 0.000 0.000 0.216 458 A C 1.562 179.197 177.584 0.085 0.000 1.176 458 A CA 1.651 53.708 52.037 0.033 0.000 0.628 458 A CB -0.486 18.528 19.000 0.023 0.000 0.816 458 A HN 0.410 nan 8.150 nan 0.000 0.444 459 D N -0.493 119.992 120.400 0.141 0.000 2.117 459 D HA -0.127 4.513 4.640 0.000 0.000 0.197 459 D C 1.528 177.943 176.300 0.190 0.000 0.987 459 D CA 1.113 55.204 54.000 0.152 0.000 0.829 459 D CB -0.462 40.446 40.800 0.179 0.000 0.961 459 D HN 0.435 nan 8.370 nan 0.000 0.460 460 F N 1.416 121.373 119.950 0.012 0.000 2.146 460 F HA -0.094 4.433 4.527 0.000 0.000 0.298 460 F C 2.082 177.885 175.800 0.005 0.000 1.096 460 F CA 0.912 58.934 58.000 0.036 0.000 1.275 460 F CB -0.498 38.504 39.000 0.004 0.000 1.008 460 F HN -0.139 nan 8.300 nan 0.000 0.480 461 D N -0.625 119.877 120.400 0.170 0.000 2.264 461 D HA -0.111 4.530 4.640 0.000 0.000 0.208 461 D C 1.378 177.702 176.300 0.040 0.000 0.966 461 D CA 0.822 54.857 54.000 0.059 0.000 0.864 461 D CB -0.389 40.409 40.800 -0.003 0.000 0.933 461 D HN 0.202 nan 8.370 nan 0.000 0.499 462 N N -0.116 118.612 118.700 0.047 0.000 2.268 462 N HA 0.019 4.759 4.740 0.000 0.000 0.204 462 N C -0.477 175.041 175.510 0.013 0.000 1.124 462 N CA 0.248 53.312 53.050 0.023 0.000 0.838 462 N CB 0.694 39.193 38.487 0.021 0.000 0.994 462 N HN 0.007 nan 8.380 nan 0.000 0.489 463 T N 0.643 115.208 114.554 0.018 0.000 2.758 463 T HA 0.286 4.637 4.350 0.000 0.000 0.285 463 T C 0.565 175.269 174.700 0.007 0.000 0.981 463 T CA -0.432 61.666 62.100 -0.003 0.000 0.965 463 T CB 2.364 71.213 68.868 -0.031 0.000 0.927 463 T HN -0.256 nan 8.240 nan 0.000 0.448 464 V N 3.186 123.099 119.914 -0.002 0.000 2.763 464 V HA 0.333 4.453 4.120 0.000 0.000 0.306 464 V C 0.966 177.067 176.094 0.013 0.000 1.059 464 V CA -0.275 62.027 62.300 0.003 0.000 1.138 464 V CB 0.381 32.203 31.823 -0.002 0.000 0.940 464 V HN 1.096 nan 8.190 nan 0.000 0.489 465 A N 6.066 128.899 122.820 0.021 0.000 2.287 465 A HA 0.703 5.024 4.320 0.000 0.000 0.273 465 A C -0.336 177.281 177.584 0.055 0.000 1.091 465 A CA -0.430 51.633 52.037 0.042 0.000 0.817 465 A CB 0.232 19.253 19.000 0.034 0.000 1.069 465 A HN 0.736 nan 8.150 nan 0.000 0.492 466 I N 1.061 121.677 120.570 0.078 0.000 2.382 466 I HA 0.270 4.441 4.170 0.000 0.000 0.285 466 I C -0.545 175.656 176.117 0.141 0.000 1.007 466 I CA -0.147 61.203 61.300 0.084 0.000 1.142 466 I CB 1.279 39.312 38.000 0.054 0.000 1.289 466 I HN 0.766 nan 8.210 nan 0.000 0.453 467 H N 7.470 126.553 119.070 0.023 0.000 2.489 467 H HA 0.659 5.216 4.556 0.000 0.000 0.343 467 H C -2.586 172.759 175.328 0.029 0.000 1.086 467 H CA -1.916 54.147 56.048 0.025 0.000 1.198 467 H CB 1.636 31.408 29.762 0.016 0.000 1.490 467 H HN 0.300 nan 8.280 nan 0.000 0.504 468 P HA 0.391 nan 4.420 nan 0.000 0.303 468 P C -1.317 175.962 177.300 -0.036 0.000 1.350 468 P CA -0.666 62.225 63.100 -0.349 0.000 0.880 468 P CB 1.807 33.203 31.700 -0.507 0.000 1.018 469 T N -2.383 112.220 114.554 0.082 0.000 2.792 469 T HA 0.377 4.727 4.350 0.000 0.000 0.303 469 T C 0.548 175.355 174.700 0.177 0.000 1.310 469 T CA -0.485 61.685 62.100 0.116 0.000 1.007 469 T CB 1.068 70.000 68.868 0.107 0.000 1.335 469 T HN -0.038 nan 8.240 nan 0.000 0.504 470 S N 0.441 116.274 115.700 0.222 0.000 2.421 470 S HA -0.004 4.466 4.470 0.000 0.000 0.224 470 S C 2.335 177.099 174.600 0.274 0.000 1.035 470 S CA 1.095 59.496 58.200 0.335 0.000 0.953 470 S CB -0.511 62.901 63.200 0.352 0.000 0.810 470 S HN 0.946 nan 8.310 nan 0.000 0.497 471 S N 2.801 118.640 115.700 0.232 0.000 2.402 471 S HA -0.245 4.225 4.470 0.000 0.000 0.233 471 S C 1.734 176.480 174.600 0.243 0.000 1.030 471 S CA 1.449 59.810 58.200 0.270 0.000 1.003 471 S CB -0.742 62.613 63.200 0.258 0.000 0.813 471 S HN 0.808 nan 8.310 nan 0.000 0.477 472 E N 1.257 121.561 120.200 0.173 0.000 2.333 472 E HA -0.180 4.170 4.350 0.000 0.000 0.198 472 E C 1.490 178.131 176.600 0.069 0.000 1.007 472 E CA 1.101 57.577 56.400 0.127 0.000 0.845 472 E CB -0.297 29.471 29.700 0.114 0.000 0.766 472 E HN 0.517 nan 8.360 nan 0.000 0.507 473 E N 0.701 120.924 120.200 0.038 0.000 2.347 473 E HA -0.055 4.296 4.350 0.000 0.000 0.196 473 E C 2.022 178.620 176.600 -0.004 0.000 1.008 473 E CA 0.481 56.854 56.400 -0.045 0.000 0.852 473 E CB 0.030 29.659 29.700 -0.119 0.000 0.783 473 E HN 0.459 nan 8.360 nan 0.000 0.505 474 L N 0.505 121.745 121.223 0.028 0.000 2.341 474 L HA -0.057 4.283 4.340 0.000 0.000 0.214 474 L C 2.065 178.978 176.870 0.072 0.000 1.115 474 L CA 0.392 55.207 54.840 -0.042 0.000 0.820 474 L CB 0.134 42.002 42.059 -0.320 0.000 0.944 474 L HN 0.003 nan 8.230 nan 0.000 0.452 475 V N -4.935 115.056 119.914 0.129 0.000 3.649 475 V HA 0.088 4.208 4.120 0.000 0.000 0.275 475 V C 1.268 177.391 176.094 0.048 0.000 1.281 475 V CA 0.827 63.215 62.300 0.147 0.000 1.143 475 V CB -0.595 31.320 31.823 0.154 0.000 0.892 475 V HN 0.461 nan 8.190 nan 0.000 0.441 476 T N -2.222 112.332 114.554 -0.001 0.000 3.442 476 T HA 0.453 4.803 4.350 0.000 0.000 0.295 476 T C -0.062 174.597 174.700 -0.068 0.000 1.007 476 T CA -0.234 61.842 62.100 -0.039 0.000 0.962 476 T CB -0.321 68.519 68.868 -0.046 0.000 1.187 476 T HN 0.282 nan 8.240 nan 0.000 0.490 477 L N 2.016 123.179 121.223 -0.100 0.000 2.361 477 L HA 0.542 4.882 4.340 0.000 0.000 0.278 477 L C 0.677 177.437 176.870 -0.183 0.000 1.113 477 L CA -0.395 54.372 54.840 -0.121 0.000 0.849 477 L CB 0.761 42.726 42.059 -0.157 0.000 1.155 477 L HN 0.249 nan 8.230 nan 0.000 0.452 478 R N 0.000 120.470 120.500 -0.050 0.000 2.786 478 R HA 0.000 4.340 4.340 0.000 0.000 0.208 478 R CA 0.000 56.109 56.100 0.014 0.000 0.921 478 R CB 0.000 30.305 30.300 0.009 0.000 0.687 478 R HN 0.000 nan 8.270 nan 0.000 0.535