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 2g1n_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSVILTNYMD TQYYGEIGIG TPPQTFKVVF DTGSSNVWVP SSKcSRLYTA DATA SEQUENCE cVYHKLFDAS DSSSYKHNGT ELTLRYSTGT VSGFLSQDII TVGGITVTQM DATA SEQUENCE FGEVTEMPAL PFMLAEFDGV VGMGFIEQAI GRVTPIFDNI ISQGVLKEDV DATA SEQUENCE FSFYYNRDSE NSQSLGGQIV LGGSDPQHYE GNFHYINLIK TGVWQIQMKG DATA SEQUENCE VSVGSSTLLc EDGcLALVDT GASYISGSTS SIEKLMEALG AKKRLFDYVV DATA SEQUENCE KcNEGPTLPD ISFHLGGKEY TLTSADYVFQ ESYSSKKLcT LAIHAMDIPP DATA SEQUENCE PTGPTWALGA TFIRKFYTEF DRRNNRIGFA LAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.595 174.600 -0.009 0.000 1.055 3 S CA 0.000 58.213 58.200 0.022 0.000 1.107 3 S CB 0.000 63.214 63.200 0.023 0.000 0.593 4 S N 2.518 118.204 115.700 -0.023 0.000 2.557 4 S HA 0.798 5.267 4.470 -0.000 0.000 0.291 4 S C -0.592 173.957 174.600 -0.085 0.000 1.116 4 S CA -0.650 57.514 58.200 -0.060 0.000 0.992 4 S CB 1.433 64.629 63.200 -0.007 0.000 1.028 4 S HN 1.644 nan 8.310 nan 0.000 0.484 5 V N 3.873 123.684 119.914 -0.171 0.000 2.495 5 V HA 0.640 4.760 4.120 -0.000 0.000 0.298 5 V C -0.586 175.417 176.094 -0.152 0.000 1.031 5 V CA -1.108 61.099 62.300 -0.155 0.000 0.871 5 V CB 0.936 32.634 31.823 -0.209 0.000 0.988 5 V HN 0.983 nan 8.190 nan 0.000 0.432 6 I N 6.571 127.098 120.570 -0.072 0.000 2.529 6 I HA 0.275 4.445 4.170 -0.000 0.000 0.284 6 I C -0.103 175.980 176.117 -0.058 0.000 1.082 6 I CA -0.004 61.266 61.300 -0.049 0.000 1.406 6 I CB 0.950 38.943 38.000 -0.012 0.000 1.405 6 I HN 0.495 nan 8.210 nan 0.000 0.548 7 L N 5.707 126.890 121.223 -0.067 0.000 2.309 7 L HA 0.384 4.724 4.340 -0.000 0.000 0.282 7 L C 0.086 176.836 176.870 -0.199 0.000 1.036 7 L CA -0.549 54.232 54.840 -0.099 0.000 0.806 7 L CB 1.426 43.469 42.059 -0.027 0.000 1.220 7 L HN 0.501 nan 8.230 nan 0.000 0.429 8 T N 2.251 116.568 114.554 -0.395 0.000 2.723 8 T HA 0.100 4.449 4.350 -0.000 0.000 0.297 8 T C 0.080 174.308 174.700 -0.787 0.000 0.925 8 T CA -0.175 61.620 62.100 -0.508 0.000 1.030 8 T CB -0.036 68.555 68.868 -0.462 0.000 0.905 8 T HN 0.532 nan 8.240 nan 0.000 0.502 9 N N 2.963 121.324 118.700 -0.566 0.000 2.458 9 N HA 0.185 4.925 4.740 -0.000 0.000 0.270 9 N C -1.248 173.980 175.510 -0.471 0.000 1.102 9 N CA -0.483 52.085 53.050 -0.804 0.000 0.967 9 N CB 0.505 38.586 38.487 -0.678 0.000 1.078 9 N HN 0.574 nan 8.380 nan 0.000 0.471 10 Y N 5.662 125.621 120.300 -0.567 0.000 2.376 10 Y HA 0.259 4.809 4.550 -0.000 0.000 0.326 10 Y C 0.160 175.930 175.900 -0.217 0.000 0.970 10 Y CA -0.568 57.383 58.100 -0.248 0.000 1.248 10 Y CB 0.489 38.934 38.460 -0.026 0.000 1.117 10 Y HN 0.721 nan 8.280 nan 0.000 0.476 11 M N 4.758 123.992 119.600 -0.610 0.000 2.612 11 M HA -0.369 4.111 4.480 -0.000 0.000 0.194 11 M C -0.085 176.083 176.300 -0.221 0.000 0.530 11 M CA 1.467 56.486 55.300 -0.468 0.000 0.548 11 M CB -1.005 31.201 32.600 -0.656 0.000 2.013 11 M HN 0.790 nan 8.290 nan 0.000 0.711 12 D N -1.649 118.634 120.400 -0.195 0.000 3.039 12 D HA -0.186 4.454 4.640 -0.000 0.000 0.222 12 D C 1.030 177.389 176.300 0.098 0.000 1.179 12 D CA 1.911 55.928 54.000 0.029 0.000 0.880 12 D CB -1.201 39.776 40.800 0.295 0.000 1.115 12 D HN 0.847 nan 8.370 nan 0.000 0.416 13 T N -4.314 110.207 114.554 -0.055 0.000 2.958 13 T HA 0.218 4.568 4.350 -0.000 0.000 0.256 13 T C 0.619 175.330 174.700 0.019 0.000 0.983 13 T CA -0.167 61.903 62.100 -0.051 0.000 0.924 13 T CB 0.866 69.690 68.868 -0.073 0.000 1.136 13 T HN 0.098 nan 8.240 nan 0.000 0.506 14 Q N 0.512 120.324 119.800 0.020 0.000 2.269 14 Q HA 0.510 4.850 4.340 -0.000 0.000 0.263 14 Q C -1.997 173.917 176.000 -0.144 0.000 0.983 14 Q CA -0.698 55.163 55.803 0.097 0.000 0.777 14 Q CB 2.067 31.016 28.738 0.351 0.000 1.273 14 Q HN 0.356 nan 8.270 nan 0.000 0.440 15 Y N 1.933 122.095 120.300 -0.231 0.000 2.409 15 Y HA 0.618 5.168 4.550 -0.000 0.000 0.339 15 Y C -0.518 175.276 175.900 -0.177 0.000 1.033 15 Y CA -0.783 57.066 58.100 -0.419 0.000 1.094 15 Y CB 1.299 39.318 38.460 -0.734 0.000 1.210 15 Y HN 0.502 nan 8.280 nan 0.000 0.456 16 Y N -1.063 119.238 120.300 0.001 0.000 2.641 16 Y HA 0.820 5.370 4.550 -0.000 0.000 0.333 16 Y C -0.402 175.551 175.900 0.089 0.000 1.174 16 Y CA -1.654 56.467 58.100 0.035 0.000 1.057 16 Y CB 0.768 39.172 38.460 -0.092 0.000 1.322 16 Y HN 0.702 nan 8.280 nan 0.000 0.457 17 G N 0.123 109.151 108.800 0.380 0.000 3.252 17 G HA2 0.734 4.694 3.960 -0.000 0.000 0.181 17 G HA3 0.734 4.694 3.960 -0.000 0.000 0.181 17 G C -1.521 173.544 174.900 0.274 0.000 1.187 17 G CA -1.138 44.121 45.100 0.266 0.000 0.886 17 G HN 0.658 nan 8.290 nan 0.000 0.615 18 E N -0.785 119.542 120.200 0.211 0.000 2.331 18 E HA 0.512 4.861 4.350 -0.000 0.000 0.275 18 E C -0.898 175.770 176.600 0.114 0.000 0.895 18 E CA -0.574 55.904 56.400 0.131 0.000 0.753 18 E CB 2.831 32.576 29.700 0.074 0.000 1.216 18 E HN 0.658 nan 8.360 nan 0.000 0.434 19 I N -2.286 118.318 120.570 0.055 0.000 3.002 19 I HA 0.863 5.033 4.170 -0.000 0.000 0.310 19 I C -0.205 175.902 176.117 -0.016 0.000 1.087 19 I CA -1.207 60.105 61.300 0.022 0.000 1.017 19 I CB 2.213 40.193 38.000 -0.033 0.000 1.226 19 I HN 0.511 nan 8.210 nan 0.000 0.443 20 G N 3.748 112.524 108.800 -0.039 0.000 2.487 20 G HA2 0.706 4.666 3.960 -0.000 0.000 0.314 20 G HA3 0.706 4.666 3.960 -0.000 0.000 0.314 20 G C -0.943 173.906 174.900 -0.085 0.000 1.267 20 G CA -0.609 44.454 45.100 -0.062 0.000 0.937 20 G HN 0.561 nan 8.290 nan 0.000 0.481 21 I N 2.325 122.839 120.570 -0.093 0.000 2.389 21 I HA 0.681 4.851 4.170 -0.000 0.000 0.288 21 I C 0.678 176.791 176.117 -0.008 0.000 0.999 21 I CA -0.336 60.855 61.300 -0.182 0.000 1.129 21 I CB 1.450 39.175 38.000 -0.459 0.000 1.288 21 I HN 0.915 nan 8.210 nan 0.000 0.444 22 G N 4.019 112.859 108.800 0.066 0.000 2.612 22 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.686 22 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.686 22 G C -0.684 174.298 174.900 0.136 0.000 1.274 22 G CA -0.981 44.246 45.100 0.212 0.000 0.849 22 G HN 0.539 nan 8.290 nan 0.000 0.595 23 T N 3.639 118.284 114.554 0.151 0.000 2.930 23 T HA 0.643 4.992 4.350 -0.000 0.000 0.313 23 T C -2.113 172.645 174.700 0.096 0.000 1.019 23 T CA -0.421 61.740 62.100 0.101 0.000 1.004 23 T CB 2.416 71.340 68.868 0.093 0.000 0.987 23 T HN 0.682 nan 8.240 nan 0.000 0.456 24 P HA 0.258 nan 4.420 nan 0.000 0.272 24 P C -2.791 174.543 177.300 0.058 0.000 1.240 24 P CA -1.566 61.565 63.100 0.052 0.000 0.791 24 P CB -0.139 31.581 31.700 0.034 0.000 0.978 25 P HA 0.140 nan 4.420 nan 0.000 0.276 25 P C -0.635 176.639 177.300 -0.042 0.000 1.243 25 P CA 0.242 63.343 63.100 0.001 0.000 0.768 25 P CB 0.624 32.315 31.700 -0.016 0.000 0.856 26 Q N 1.652 121.406 119.800 -0.077 0.000 2.271 26 Q HA 0.337 4.677 4.340 -0.000 0.000 0.258 26 Q C -0.217 175.499 176.000 -0.474 0.000 0.936 26 Q CA -0.446 55.212 55.803 -0.241 0.000 0.909 26 Q CB 1.309 29.944 28.738 -0.173 0.000 1.253 26 Q HN 0.365 nan 8.270 nan 0.000 0.440 27 T N 3.611 117.882 114.554 -0.472 0.000 2.733 27 T HA 0.441 4.791 4.350 -0.000 0.000 0.294 27 T C -0.705 173.691 174.700 -0.506 0.000 0.956 27 T CA -0.237 61.630 62.100 -0.389 0.000 0.987 27 T CB -0.025 68.735 68.868 -0.179 0.000 0.920 27 T HN 0.226 nan 8.240 nan 0.000 0.470 28 F N 1.737 121.647 119.950 -0.066 0.000 2.507 28 F HA 0.471 4.998 4.527 -0.000 0.000 0.327 28 F C 0.867 176.613 175.800 -0.089 0.000 1.068 28 F CA -1.334 56.616 58.000 -0.083 0.000 0.965 28 F CB 1.320 40.246 39.000 -0.124 0.000 1.192 28 F HN 0.169 nan 8.300 nan 0.000 0.476 29 K N 2.594 123.047 120.400 0.089 0.000 2.248 29 K HA 0.554 4.874 4.320 -0.000 0.000 0.281 29 K C -0.842 175.739 176.600 -0.032 0.000 1.054 29 K CA -0.544 55.757 56.287 0.023 0.000 0.903 29 K CB 1.293 33.734 32.500 -0.098 0.000 1.077 29 K HN 0.522 nan 8.250 nan 0.000 0.474 30 V N -0.274 119.621 119.914 -0.032 0.000 2.864 30 V HA 0.560 4.680 4.120 -0.000 0.000 0.314 30 V C -0.355 175.609 176.094 -0.217 0.000 1.073 30 V CA -1.042 61.121 62.300 -0.229 0.000 0.956 30 V CB 1.961 33.509 31.823 -0.459 0.000 1.023 30 V HN 0.329 nan 8.190 nan 0.000 0.435 31 V N 3.309 122.976 119.914 -0.412 0.000 2.370 31 V HA 0.463 4.583 4.120 -0.000 0.000 0.283 31 V C -0.641 175.294 176.094 -0.265 0.000 1.023 31 V CA -0.127 61.997 62.300 -0.293 0.000 0.857 31 V CB 1.088 32.549 31.823 -0.604 0.000 0.985 31 V HN 0.739 nan 8.190 nan 0.000 0.443 32 F N 4.044 123.972 119.950 -0.037 0.000 2.377 32 F HA 0.314 4.841 4.527 -0.000 0.000 0.360 32 F C 0.636 176.483 175.800 0.078 0.000 1.147 32 F CA -0.683 57.316 58.000 -0.002 0.000 1.170 32 F CB 0.467 39.436 39.000 -0.050 0.000 1.339 32 F HN 0.520 nan 8.300 nan 0.000 0.552 33 D N 2.382 122.819 120.400 0.062 0.000 2.303 33 D HA 0.073 4.713 4.640 -0.000 0.000 0.236 33 D C 0.746 177.024 176.300 -0.037 0.000 1.068 33 D CA -0.399 53.601 54.000 0.000 0.000 0.830 33 D CB 1.841 42.663 40.800 0.035 0.000 1.109 33 D HN 0.539 nan 8.370 nan 0.000 0.496 34 T N 0.287 114.728 114.554 -0.188 0.000 3.215 34 T HA 0.167 4.517 4.350 -0.000 0.000 0.254 34 T C 1.420 176.220 174.700 0.167 0.000 1.149 34 T CA 0.196 62.207 62.100 -0.150 0.000 1.042 34 T CB 0.040 68.475 68.868 -0.722 0.000 0.966 34 T HN 0.403 nan 8.240 nan 0.000 0.534 35 G N 0.849 109.725 108.800 0.127 0.000 3.088 35 G HA2 0.383 4.343 3.960 -0.000 0.000 0.217 35 G HA3 0.383 4.343 3.960 -0.000 0.000 0.217 35 G C 0.398 175.408 174.900 0.184 0.000 1.159 35 G CA 0.154 45.363 45.100 0.182 0.000 0.760 35 G HN 0.746 nan 8.290 nan 0.000 0.550 36 S N -1.664 114.144 115.700 0.181 0.000 2.661 36 S HA 0.651 5.121 4.470 -0.000 0.000 0.285 36 S C 0.025 174.713 174.600 0.147 0.000 1.138 36 S CA -0.244 58.054 58.200 0.164 0.000 0.855 36 S CB 1.999 65.337 63.200 0.231 0.000 1.136 36 S HN -0.094 nan 8.310 nan 0.000 0.484 37 S N 0.630 116.406 115.700 0.128 0.000 2.780 37 S HA 0.369 4.839 4.470 -0.000 0.000 0.248 37 S C -0.503 174.162 174.600 0.109 0.000 1.036 37 S CA -0.496 57.774 58.200 0.117 0.000 1.061 37 S CB -0.383 62.888 63.200 0.119 0.000 1.037 37 S HN 0.740 nan 8.310 nan 0.000 0.584 38 N N 0.608 119.388 118.700 0.134 0.000 2.432 38 N HA 0.629 5.369 4.740 -0.000 0.000 0.292 38 N C -1.155 174.459 175.510 0.173 0.000 1.193 38 N CA -0.620 52.522 53.050 0.154 0.000 0.878 38 N CB 1.329 39.922 38.487 0.175 0.000 1.252 38 N HN -0.127 nan 8.380 nan 0.000 0.520 39 V N 1.583 121.596 119.914 0.166 0.000 2.448 39 V HA 0.632 4.752 4.120 -0.000 0.000 0.295 39 V C -0.890 175.350 176.094 0.243 0.000 1.025 39 V CA -0.670 61.683 62.300 0.089 0.000 0.859 39 V CB 0.668 32.508 31.823 0.027 0.000 0.988 39 V HN 0.716 nan 8.190 nan 0.000 0.431 40 W N 4.984 126.298 121.300 0.025 0.000 3.296 40 W HA 0.849 5.509 4.660 -0.000 0.000 0.314 40 W C -1.800 174.678 176.519 -0.068 0.000 1.238 40 W CA -1.128 56.235 57.345 0.030 0.000 1.193 40 W CB 1.253 30.733 29.460 0.034 0.000 1.383 40 W HN 0.553 nan 8.180 nan 0.000 0.545 41 V N -1.542 118.477 119.914 0.175 0.000 3.078 41 V HA 0.699 4.818 4.120 -0.000 0.000 0.311 41 V C -2.938 173.230 176.094 0.123 0.000 1.138 41 V CA -3.038 59.144 62.300 -0.196 0.000 1.007 41 V CB 1.757 33.073 31.823 -0.846 0.000 1.045 41 V HN 0.314 nan 8.190 nan 0.000 0.432 42 P HA 0.281 nan 4.420 nan 0.000 0.271 42 P C -0.467 176.899 177.300 0.110 0.000 1.216 42 P CA 0.343 63.526 63.100 0.138 0.000 0.776 42 P CB 0.879 32.677 31.700 0.163 0.000 0.881 43 S N 1.290 117.053 115.700 0.105 0.000 2.554 43 S HA 0.193 4.663 4.470 -0.000 0.000 0.278 43 S C 1.404 176.088 174.600 0.139 0.000 1.242 43 S CA -0.133 58.151 58.200 0.141 0.000 1.051 43 S CB 0.210 63.471 63.200 0.102 0.000 0.986 43 S HN 0.439 nan 8.310 nan 0.000 0.502 44 S N 3.662 119.440 115.700 0.130 0.000 2.500 44 S HA 0.005 4.475 4.470 -0.000 0.000 0.239 44 S C 0.820 175.464 174.600 0.074 0.000 0.989 44 S CA 0.661 58.915 58.200 0.090 0.000 0.951 44 S CB -0.399 62.821 63.200 0.034 0.000 0.759 44 S HN 0.780 nan 8.310 nan 0.000 0.523 45 K N 0.436 120.900 120.400 0.106 0.000 2.493 45 K HA 0.279 4.599 4.320 -0.000 0.000 0.207 45 K C -0.278 176.395 176.600 0.122 0.000 1.033 45 K CA -0.286 56.067 56.287 0.110 0.000 1.161 45 K CB 0.219 32.814 32.500 0.157 0.000 0.873 45 K HN 0.392 nan 8.250 nan 0.000 0.491 46 c N 3.049 121.714 118.600 0.109 0.000 2.246 46 c HA 0.232 4.801 4.570 -0.000 0.000 0.329 46 c C 0.816 174.964 174.090 0.097 0.000 1.221 46 c CA -0.916 55.478 56.329 0.108 0.000 1.697 46 c CB -1.082 41.475 42.510 0.079 0.000 2.312 46 c HN 0.694 nan 8.230 nan 0.000 0.509 47 S N 6.333 122.092 115.700 0.099 0.000 2.777 47 S HA -0.098 4.372 4.470 -0.000 0.000 0.333 47 S C 0.898 175.504 174.600 0.010 0.000 1.226 47 S CA 0.289 58.505 58.200 0.027 0.000 1.011 47 S CB 0.412 63.580 63.200 -0.055 0.000 0.697 47 S HN 0.864 nan 8.310 nan 0.000 0.481 48 R N 1.872 122.350 120.500 -0.036 0.000 2.320 48 R HA 0.252 4.592 4.340 -0.000 0.000 0.211 48 R C 1.495 177.738 176.300 -0.094 0.000 0.931 48 R CA 0.233 56.303 56.100 -0.050 0.000 1.071 48 R CB -0.998 29.279 30.300 -0.039 0.000 1.025 48 R HN 0.748 nan 8.270 nan 0.000 0.495 49 L N -0.537 120.596 121.223 -0.151 0.000 2.068 49 L HA -0.018 4.321 4.340 -0.000 0.000 0.204 49 L C 0.268 177.001 176.870 -0.228 0.000 1.076 49 L CA 0.791 55.492 54.840 -0.232 0.000 0.753 49 L CB -0.456 41.385 42.059 -0.363 0.000 0.910 49 L HN 0.018 nan 8.230 nan 0.000 0.439 50 Y N 1.340 121.572 120.300 -0.113 0.000 2.605 50 Y HA -0.061 4.489 4.550 -0.000 0.000 0.336 50 Y C 1.919 177.705 175.900 -0.191 0.000 1.111 50 Y CA -0.104 57.915 58.100 -0.135 0.000 1.422 50 Y CB -0.044 38.327 38.460 -0.149 0.000 1.193 50 Y HN 0.091 nan 8.280 nan 0.000 0.526 51 T N -1.182 113.341 114.554 -0.053 0.000 3.118 51 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 51 T C 1.675 176.165 174.700 -0.350 0.000 1.166 51 T CA 0.905 62.872 62.100 -0.221 0.000 1.073 51 T CB -0.144 68.647 68.868 -0.127 0.000 0.884 51 T HN 0.705 nan 8.240 nan 0.000 0.550 52 A N 0.486 123.180 122.820 -0.209 0.000 1.871 52 A HA 0.170 4.490 4.320 -0.000 0.000 0.211 52 A C 2.274 179.644 177.584 -0.357 0.000 1.207 52 A CA 0.459 52.308 52.037 -0.314 0.000 0.620 52 A CB -0.867 17.961 19.000 -0.287 0.000 0.860 52 A HN 0.620 nan 8.150 nan 0.000 0.450 53 c N 0.498 118.979 118.600 -0.199 0.000 2.514 53 c HA 0.174 4.744 4.570 -0.000 0.000 0.289 53 c C 1.834 175.881 174.090 -0.072 0.000 1.458 53 c CA 0.808 57.077 56.329 -0.100 0.000 1.669 53 c CB -1.794 40.714 42.510 -0.003 0.000 1.613 53 c HN 0.416 nan 8.230 nan 0.000 0.594 54 V N -1.809 117.992 119.914 -0.189 0.000 3.635 54 V HA 0.097 4.216 4.120 -0.000 0.000 0.266 54 V C 1.374 177.497 176.094 0.048 0.000 1.316 54 V CA 0.803 63.010 62.300 -0.156 0.000 1.060 54 V CB -0.461 31.156 31.823 -0.344 0.000 0.820 54 V HN 0.392 nan 8.190 nan 0.000 0.447 55 Y N -0.839 119.500 120.300 0.065 0.000 2.539 55 Y HA 0.368 4.918 4.550 -0.000 0.000 0.284 55 Y C 1.607 177.634 175.900 0.212 0.000 1.134 55 Y CA -0.967 57.206 58.100 0.122 0.000 1.251 55 Y CB -0.697 37.843 38.460 0.132 0.000 1.260 55 Y HN 0.290 nan 8.280 nan 0.000 0.528 56 H N 0.832 120.006 119.070 0.174 0.000 2.639 56 H HA 0.133 4.689 4.556 -0.000 0.000 0.373 56 H C 0.038 175.455 175.328 0.148 0.000 1.372 56 H CA -0.459 55.661 56.048 0.121 0.000 1.448 56 H CB 0.829 30.643 29.762 0.087 0.000 1.544 56 H HN -0.142 nan 8.280 nan 0.000 0.615 57 K N 1.334 121.923 120.400 0.316 0.000 2.249 57 K HA 0.257 4.577 4.320 -0.000 0.000 0.280 57 K C -0.927 175.958 176.600 0.476 0.000 1.033 57 K CA -0.243 56.243 56.287 0.331 0.000 0.946 57 K CB 0.401 33.069 32.500 0.280 0.000 1.005 57 K HN 0.305 nan 8.250 nan 0.000 0.469 58 L N 4.304 125.778 121.223 0.419 0.000 2.330 58 L HA 0.467 4.807 4.340 -0.000 0.000 0.271 58 L C -0.318 176.890 176.870 0.563 0.000 1.013 58 L CA -1.075 54.000 54.840 0.393 0.000 0.816 58 L CB 1.233 43.426 42.059 0.225 0.000 1.287 58 L HN 0.603 nan 8.230 nan 0.000 0.435 59 F N 1.838 121.970 119.950 0.304 0.000 2.411 59 F HA 0.233 4.760 4.527 -0.000 0.000 0.355 59 F C 0.029 175.948 175.800 0.198 0.000 1.117 59 F CA -0.384 57.835 58.000 0.365 0.000 1.139 59 F CB 0.817 39.975 39.000 0.265 0.000 1.120 59 F HN 0.433 nan 8.300 nan 0.000 0.493 60 D N 5.441 125.680 120.400 -0.267 0.000 2.454 60 D HA 0.274 4.914 4.640 -0.000 0.000 0.225 60 D C 0.667 176.493 176.300 -0.791 0.000 1.081 60 D CA 0.095 53.849 54.000 -0.409 0.000 0.864 60 D CB 1.934 42.651 40.800 -0.137 0.000 1.040 60 D HN 0.769 nan 8.370 nan 0.000 0.517 61 A N 2.398 124.583 122.820 -1.058 0.000 2.019 61 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 61 A C 1.906 179.129 177.584 -0.601 0.000 1.164 61 A CA 1.474 52.800 52.037 -1.186 0.000 0.644 61 A CB -0.234 17.647 19.000 -1.866 0.000 0.805 61 A HN 0.536 nan 8.150 nan 0.000 0.449 62 S N -0.664 114.805 115.700 -0.384 0.000 2.653 62 S HA -0.014 4.456 4.470 -0.000 0.000 0.233 62 S C -0.075 174.461 174.600 -0.106 0.000 0.970 62 S CA 0.984 59.074 58.200 -0.184 0.000 0.947 62 S CB -0.295 62.827 63.200 -0.129 0.000 0.771 62 S HN 0.452 nan 8.310 nan 0.000 0.538 63 D N 0.755 121.087 120.400 -0.114 0.000 2.571 63 D HA 0.335 4.975 4.640 -0.000 0.000 0.239 63 D C -0.636 175.689 176.300 0.042 0.000 1.267 63 D CA -0.040 53.945 54.000 -0.025 0.000 0.823 63 D CB 0.878 41.668 40.800 -0.016 0.000 1.056 63 D HN 0.262 nan 8.370 nan 0.000 0.494 64 S N -0.251 115.487 115.700 0.062 0.000 2.672 64 S HA 0.266 4.736 4.470 -0.000 0.000 0.291 64 S C 1.056 175.763 174.600 0.177 0.000 1.145 64 S CA -0.512 57.789 58.200 0.167 0.000 1.013 64 S CB 1.032 64.424 63.200 0.320 0.000 1.017 64 S HN 0.056 nan 8.310 nan 0.000 0.487 65 S N 2.748 118.534 115.700 0.144 0.000 2.481 65 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 65 S C 1.303 175.997 174.600 0.157 0.000 0.996 65 S CA 0.976 59.254 58.200 0.129 0.000 0.942 65 S CB -0.339 62.916 63.200 0.091 0.000 0.768 65 S HN 0.823 nan 8.310 nan 0.000 0.520 66 S N -0.404 115.409 115.700 0.188 0.000 2.614 66 S HA 0.279 4.749 4.470 -0.000 0.000 0.230 66 S C -0.150 174.606 174.600 0.259 0.000 0.952 66 S CA -0.850 57.461 58.200 0.185 0.000 0.949 66 S CB -0.791 62.502 63.200 0.154 0.000 0.786 66 S HN 0.594 nan 8.310 nan 0.000 0.478 67 Y N 2.036 122.444 120.300 0.180 0.000 2.308 67 Y HA 0.610 5.160 4.550 -0.000 0.000 0.329 67 Y C -0.189 175.815 175.900 0.173 0.000 1.111 67 Y CA -0.661 57.574 58.100 0.225 0.000 1.179 67 Y CB 0.867 39.474 38.460 0.244 0.000 1.201 67 Y HN -0.049 nan 8.280 nan 0.000 0.483 68 K N 5.185 125.296 120.400 -0.482 0.000 2.559 68 K HA 0.150 4.470 4.320 -0.000 0.000 0.249 68 K C -1.122 175.128 176.600 -0.583 0.000 0.958 68 K CA -0.616 55.475 56.287 -0.325 0.000 0.901 68 K CB 0.171 32.585 32.500 -0.143 0.000 1.124 68 K HN 0.699 nan 8.250 nan 0.000 0.437 69 H N 3.849 122.705 119.070 -0.356 0.000 3.046 69 H HA 0.080 4.636 4.556 -0.000 0.000 0.303 69 H C -1.050 174.246 175.328 -0.053 0.000 1.002 69 H CA 0.964 56.950 56.048 -0.103 0.000 1.460 69 H CB 0.552 30.430 29.762 0.193 0.000 1.493 69 H HN 0.575 nan 8.280 nan 0.000 0.559 70 N N 2.974 121.373 118.700 -0.501 0.000 2.310 70 N HA 0.167 4.907 4.740 -0.000 0.000 0.292 70 N C 0.181 175.469 175.510 -0.370 0.000 1.049 70 N CA -0.127 52.743 53.050 -0.300 0.000 0.849 70 N CB 1.810 40.199 38.487 -0.163 0.000 1.532 70 N HN 0.790 nan 8.380 nan 0.000 0.479 71 G N 1.011 109.678 108.800 -0.222 0.000 3.126 71 G HA2 0.012 3.972 3.960 -0.000 0.000 0.224 71 G HA3 0.012 3.972 3.960 -0.000 0.000 0.224 71 G C 0.096 175.001 174.900 0.008 0.000 1.142 71 G CA 0.079 45.109 45.100 -0.117 0.000 0.759 71 G HN 0.558 nan 8.290 nan 0.000 0.550 72 T N 1.689 116.247 114.554 0.006 0.000 2.819 72 T HA 0.039 4.389 4.350 -0.000 0.000 0.282 72 T C 0.362 175.096 174.700 0.056 0.000 1.013 72 T CA 0.539 62.650 62.100 0.018 0.000 1.159 72 T CB 0.925 69.792 68.868 -0.002 0.000 1.007 72 T HN 0.501 nan 8.240 nan 0.000 0.514 73 E N 2.852 123.077 120.200 0.042 0.000 2.319 73 E HA 0.461 4.811 4.350 -0.000 0.000 0.268 73 E C -0.780 175.828 176.600 0.013 0.000 1.050 73 E CA -0.911 55.519 56.400 0.050 0.000 0.878 73 E CB 0.409 30.126 29.700 0.027 0.000 1.066 73 E HN 0.396 nan 8.360 nan 0.000 0.406 74 L N 0.194 121.415 121.223 -0.004 0.000 2.710 74 L HA 0.543 4.883 4.340 -0.000 0.000 0.260 74 L C -1.049 175.778 176.870 -0.072 0.000 0.993 74 L CA -0.829 53.990 54.840 -0.037 0.000 0.877 74 L CB 1.125 43.160 42.059 -0.040 0.000 1.461 74 L HN 0.387 nan 8.230 nan 0.000 0.413 75 T N 2.329 116.832 114.554 -0.085 0.000 2.881 75 T HA 0.798 5.148 4.350 -0.000 0.000 0.291 75 T C -0.514 174.100 174.700 -0.143 0.000 0.990 75 T CA -0.318 61.709 62.100 -0.121 0.000 0.976 75 T CB 1.211 70.023 68.868 -0.093 0.000 0.970 75 T HN 0.604 nan 8.240 nan 0.000 0.438 76 L N 3.384 124.481 121.223 -0.211 0.000 2.317 76 L HA 0.666 5.005 4.340 -0.000 0.000 0.281 76 L C 0.325 176.999 176.870 -0.326 0.000 1.024 76 L CA -1.027 53.654 54.840 -0.265 0.000 0.810 76 L CB 1.599 43.488 42.059 -0.283 0.000 1.240 76 L HN 0.365 nan 8.230 nan 0.000 0.427 77 R N 1.913 122.184 120.500 -0.381 0.000 2.664 77 R HA 0.676 5.016 4.340 -0.000 0.000 0.286 77 R C -1.608 174.393 176.300 -0.499 0.000 0.967 77 R CA -0.742 55.182 56.100 -0.293 0.000 0.933 77 R CB 2.012 32.234 30.300 -0.130 0.000 1.146 77 R HN 0.398 nan 8.270 nan 0.000 0.468 78 Y N -0.636 119.732 120.300 0.114 0.000 2.477 78 Y HA 0.134 4.684 4.550 -0.000 0.000 0.347 78 Y C 1.207 177.175 175.900 0.113 0.000 0.981 78 Y CA -0.716 57.468 58.100 0.140 0.000 1.033 78 Y CB 2.471 41.052 38.460 0.202 0.000 1.245 78 Y HN 0.638 nan 8.280 nan 0.000 0.455 79 S N 0.267 116.131 115.700 0.273 0.000 2.408 79 S HA -0.285 4.185 4.470 -0.000 0.000 0.241 79 S C 1.656 176.359 174.600 0.171 0.000 1.080 79 S CA 2.664 60.974 58.200 0.184 0.000 1.109 79 S CB -0.447 62.858 63.200 0.174 0.000 0.966 79 S HN 0.920 nan 8.310 nan 0.000 0.449 80 T N -2.125 112.545 114.554 0.193 0.000 3.014 80 T HA 0.497 4.847 4.350 -0.000 0.000 0.250 80 T C 0.731 175.543 174.700 0.185 0.000 1.060 80 T CA 0.364 62.556 62.100 0.154 0.000 1.040 80 T CB 0.573 69.504 68.868 0.105 0.000 0.971 80 T HN 0.441 nan 8.240 nan 0.000 0.497 81 G N -0.140 108.832 108.800 0.286 0.000 3.222 81 G HA2 0.627 4.586 3.960 -0.000 0.000 0.263 81 G HA3 0.627 4.586 3.960 -0.000 0.000 0.263 81 G C -1.501 173.588 174.900 0.316 0.000 1.312 81 G CA -0.776 44.544 45.100 0.367 0.000 0.934 81 G HN 0.148 nan 8.290 nan 0.000 0.577 82 T N -0.330 114.379 114.554 0.259 0.000 4.252 82 T HA 0.444 4.794 4.350 -0.000 0.000 0.395 82 T C -0.750 173.889 174.700 -0.102 0.000 1.131 82 T CA -0.041 62.096 62.100 0.062 0.000 1.087 82 T CB 0.566 69.440 68.868 0.011 0.000 1.218 82 T HN 1.493 nan 8.240 nan 0.000 0.470 83 V N 0.461 120.239 119.914 -0.228 0.000 3.126 83 V HA 1.069 5.189 4.120 -0.000 0.000 0.314 83 V C -0.544 175.336 176.094 -0.355 0.000 1.138 83 V CA -0.729 61.316 62.300 -0.424 0.000 1.034 83 V CB 2.396 33.746 31.823 -0.788 0.000 1.075 83 V HN 0.799 nan 8.190 nan 0.000 0.442 84 S N -0.345 115.155 115.700 -0.332 0.000 2.564 84 S HA 1.013 5.483 4.470 -0.000 0.000 0.274 84 S C 0.013 174.502 174.600 -0.185 0.000 1.124 84 S CA 0.035 58.105 58.200 -0.216 0.000 0.869 84 S CB 1.667 64.793 63.200 -0.124 0.000 1.105 84 S HN 1.717 nan 8.310 nan 0.000 0.472 85 G N 0.620 109.356 108.800 -0.106 0.000 2.604 85 G HA2 0.671 4.631 3.960 -0.000 0.000 0.242 85 G HA3 0.671 4.631 3.960 -0.000 0.000 0.242 85 G C -2.161 172.794 174.900 0.092 0.000 1.208 85 G CA -0.592 44.488 45.100 -0.034 0.000 0.912 85 G HN 0.854 nan 8.290 nan 0.000 0.502 86 F N -0.645 119.260 119.950 -0.076 0.000 2.591 86 F HA 0.765 5.292 4.527 -0.000 0.000 0.309 86 F C -0.632 175.090 175.800 -0.131 0.000 1.098 86 F CA -1.751 56.195 58.000 -0.090 0.000 0.937 86 F CB 1.136 40.088 39.000 -0.081 0.000 1.250 86 F HN 0.356 nan 8.300 nan 0.000 0.447 87 L N 2.867 124.054 121.223 -0.059 0.000 2.490 87 L HA 0.304 4.644 4.340 -0.000 0.000 0.274 87 L C 0.234 176.964 176.870 -0.233 0.000 1.201 87 L CA 0.827 55.559 54.840 -0.180 0.000 0.869 87 L CB 0.606 42.606 42.059 -0.099 0.000 1.123 87 L HN 0.924 nan 8.230 nan 0.000 0.484 88 S N 2.555 117.974 115.700 -0.468 0.000 2.627 88 S HA 0.491 4.961 4.470 -0.000 0.000 0.283 88 S C -0.699 173.647 174.600 -0.423 0.000 1.127 88 S CA -0.602 57.328 58.200 -0.450 0.000 0.863 88 S CB 2.772 65.745 63.200 -0.378 0.000 1.121 88 S HN 0.543 nan 8.310 nan 0.000 0.479 89 Q N 2.234 121.867 119.800 -0.278 0.000 2.533 89 Q HA 0.337 4.676 4.340 -0.000 0.000 0.251 89 Q C -1.978 174.090 176.000 0.113 0.000 0.966 89 Q CA -0.209 55.577 55.803 -0.028 0.000 0.714 89 Q CB 1.083 29.776 28.738 -0.076 0.000 1.284 89 Q HN 0.728 nan 8.270 nan 0.000 0.478 90 D N 2.392 123.032 120.400 0.400 0.000 2.566 90 D HA 0.404 5.043 4.640 -0.000 0.000 0.254 90 D C -0.413 175.983 176.300 0.160 0.000 1.090 90 D CA -0.715 53.479 54.000 0.323 0.000 1.034 90 D CB 1.583 42.688 40.800 0.507 0.000 1.434 90 D HN 0.546 nan 8.370 nan 0.000 0.509 91 I N -0.352 120.280 120.570 0.102 0.000 2.441 91 I HA 0.401 4.570 4.170 -0.000 0.000 0.287 91 I C -0.095 176.001 176.117 -0.035 0.000 1.049 91 I CA -0.120 61.202 61.300 0.035 0.000 1.381 91 I CB 0.386 38.415 38.000 0.047 0.000 1.409 91 I HN 0.157 nan 8.210 nan 0.000 0.523 92 I N 5.428 125.960 120.570 -0.064 0.000 2.404 92 I HA 0.320 4.489 4.170 -0.000 0.000 0.293 92 I C -0.211 175.877 176.117 -0.048 0.000 0.992 92 I CA -0.447 60.789 61.300 -0.106 0.000 1.149 92 I CB 1.806 39.711 38.000 -0.158 0.000 1.315 92 I HN 0.621 nan 8.210 nan 0.000 0.446 93 T N 5.867 120.397 114.554 -0.041 0.000 2.781 93 T HA 0.227 4.577 4.350 -0.000 0.000 0.305 93 T C 0.312 175.015 174.700 0.005 0.000 1.001 93 T CA -0.337 61.755 62.100 -0.012 0.000 0.950 93 T CB 0.773 69.636 68.868 -0.009 0.000 0.955 93 T HN 0.263 nan 8.240 nan 0.000 0.471 94 V N 2.952 122.880 119.914 0.023 0.000 2.525 94 V HA 0.391 4.510 4.120 -0.000 0.000 0.326 94 V C 1.252 177.364 176.094 0.029 0.000 1.477 94 V CA -0.607 61.727 62.300 0.056 0.000 1.579 94 V CB -0.794 31.078 31.823 0.081 0.000 1.489 94 V HN 1.166 nan 8.190 nan 0.000 0.541 95 G N 1.562 110.375 108.800 0.021 0.000 2.330 95 G HA2 0.154 4.114 3.960 -0.000 0.000 0.239 95 G HA3 0.154 4.114 3.960 -0.000 0.000 0.239 95 G C 1.032 175.935 174.900 0.006 0.000 0.818 95 G CA 0.393 45.497 45.100 0.008 0.000 1.189 95 G HN 1.716 nan 8.290 nan 0.000 0.337 96 G N 0.785 109.589 108.800 0.008 0.000 2.399 96 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 96 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 96 G C 0.588 175.495 174.900 0.011 0.000 1.096 96 G CA 0.280 45.386 45.100 0.010 0.000 0.650 96 G HN 1.395 nan 8.290 nan 0.000 0.512 97 I N 2.324 122.902 120.570 0.012 0.000 2.488 97 I HA 0.573 4.743 4.170 -0.000 0.000 0.299 97 I C 0.186 176.309 176.117 0.009 0.000 0.984 97 I CA -0.046 61.261 61.300 0.011 0.000 1.250 97 I CB 2.045 40.054 38.000 0.015 0.000 1.389 97 I HN 0.318 nan 8.210 nan 0.000 0.488 98 T N 2.531 117.089 114.554 0.006 0.000 2.965 98 T HA 0.488 4.838 4.350 -0.000 0.000 0.306 98 T C -0.822 173.880 174.700 0.004 0.000 0.991 98 T CA -0.724 61.378 62.100 0.004 0.000 1.001 98 T CB 1.270 70.143 68.868 0.008 0.000 0.984 98 T HN 0.348 nan 8.240 nan 0.000 0.446 99 V N 3.308 123.223 119.914 0.000 0.000 2.443 99 V HA 0.486 4.605 4.120 -0.000 0.000 0.293 99 V C 0.083 176.183 176.094 0.009 0.000 1.021 99 V CA -0.331 61.971 62.300 0.002 0.000 0.848 99 V CB 1.514 33.335 31.823 -0.004 0.000 0.998 99 V HN 1.043 nan 8.190 nan 0.000 0.424 100 T N 6.290 120.856 114.554 0.020 0.000 2.666 100 T HA 0.095 4.445 4.350 -0.000 0.000 0.265 100 T C -0.197 174.528 174.700 0.042 0.000 1.009 100 T CA 0.969 63.090 62.100 0.036 0.000 1.238 100 T CB -0.078 68.812 68.868 0.036 0.000 0.969 100 T HN 0.866 nan 8.240 nan 0.000 0.515 101 Q N 3.329 123.165 119.800 0.061 0.000 2.394 101 Q HA 0.511 4.850 4.340 -0.000 0.000 0.273 101 Q C -0.830 175.282 176.000 0.187 0.000 1.089 101 Q CA -0.711 55.143 55.803 0.085 0.000 0.812 101 Q CB 1.308 30.070 28.738 0.041 0.000 1.353 101 Q HN 0.516 nan 8.270 nan 0.000 0.438 102 M N 5.027 124.719 119.600 0.154 0.000 2.084 102 M HA 0.344 4.824 4.480 -0.000 0.000 0.351 102 M C -1.070 175.360 176.300 0.217 0.000 1.240 102 M CA -0.221 55.167 55.300 0.145 0.000 1.083 102 M CB -0.151 32.480 32.600 0.051 0.000 1.593 102 M HN 0.694 nan 8.290 nan 0.000 0.463 103 F N 0.923 120.856 119.950 -0.028 0.000 2.814 103 F HA 0.978 5.505 4.527 -0.000 0.000 0.353 103 F C -0.174 175.608 175.800 -0.030 0.000 1.177 103 F CA -1.693 56.290 58.000 -0.028 0.000 1.036 103 F CB 0.809 39.765 39.000 -0.073 0.000 1.455 103 F HN 0.421 nan 8.300 nan 0.000 0.520 104 G N 0.251 109.038 108.800 -0.023 0.000 2.626 104 G HA2 0.476 4.436 3.960 -0.000 0.000 0.304 104 G HA3 0.476 4.436 3.960 -0.000 0.000 0.304 104 G C -1.745 173.056 174.900 -0.165 0.000 1.385 104 G CA -0.684 44.290 45.100 -0.209 0.000 0.957 104 G HN 0.643 nan 8.290 nan 0.000 0.504 105 E N 1.224 121.119 120.200 -0.509 0.000 2.257 105 E HA 0.252 4.602 4.350 -0.000 0.000 0.278 105 E C -0.115 176.248 176.600 -0.395 0.000 1.049 105 E CA -0.214 55.937 56.400 -0.414 0.000 0.876 105 E CB 1.789 31.035 29.700 -0.756 0.000 1.035 105 E HN 0.194 nan 8.360 nan 0.000 0.419 106 V N 3.611 123.444 119.914 -0.136 0.000 2.498 106 V HA 0.043 4.163 4.120 -0.000 0.000 0.279 106 V C 1.218 177.247 176.094 -0.108 0.000 1.048 106 V CA 0.137 62.322 62.300 -0.192 0.000 0.967 106 V CB 1.382 33.006 31.823 -0.332 0.000 0.988 106 V HN 0.897 nan 8.190 nan 0.000 0.473 107 T N 0.530 115.042 114.554 -0.070 0.000 2.990 107 T HA 0.284 4.633 4.350 -0.000 0.000 0.250 107 T C 0.372 175.058 174.700 -0.023 0.000 1.041 107 T CA -0.083 62.038 62.100 0.036 0.000 1.010 107 T CB 0.239 69.202 68.868 0.159 0.000 1.003 107 T HN 0.607 nan 8.240 nan 0.000 0.499 108 E N 1.130 121.194 120.200 -0.228 0.000 2.155 108 E HA 0.562 4.911 4.350 -0.000 0.000 0.264 108 E C -1.466 174.596 176.600 -0.897 0.000 0.886 108 E CA -0.310 55.788 56.400 -0.503 0.000 0.752 108 E CB 1.951 31.507 29.700 -0.240 0.000 1.133 108 E HN 0.261 nan 8.360 nan 0.000 0.414 109 M N 4.599 123.320 119.600 -1.466 0.000 2.073 109 M HA 0.323 4.803 4.480 -0.000 0.000 0.261 109 M C -2.870 172.878 176.300 -0.920 0.000 0.928 109 M CA -1.871 52.765 55.300 -1.108 0.000 1.006 109 M CB 1.707 33.827 32.600 -0.800 0.000 1.893 109 M HN 0.108 nan 8.290 nan 0.000 0.440 110 P HA 0.147 nan 4.420 nan 0.000 0.268 110 P C 0.106 177.418 177.300 0.020 0.000 1.204 110 P CA 0.146 63.160 63.100 -0.142 0.000 0.768 110 P CB 0.920 32.593 31.700 -0.046 0.000 0.842 111 A N 4.012 126.872 122.820 0.066 0.000 2.194 111 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 111 A C 0.820 178.467 177.584 0.105 0.000 1.162 111 A CA 1.211 53.293 52.037 0.075 0.000 0.674 111 A CB -0.854 18.183 19.000 0.063 0.000 0.789 111 A HN 0.524 nan 8.150 nan 0.000 0.470 112 L N 0.489 121.789 121.223 0.128 0.000 2.294 112 L HA 0.336 4.676 4.340 -0.000 0.000 0.283 112 L C -2.021 174.984 176.870 0.225 0.000 1.015 112 L CA -1.475 53.442 54.840 0.129 0.000 0.831 112 L CB 2.595 44.714 42.059 0.100 0.000 1.217 112 L HN 0.063 nan 8.230 nan 0.000 0.420 113 P HA 0.157 nan 4.420 nan 0.000 0.289 113 P C 0.679 177.914 177.300 -0.108 0.000 1.599 113 P CA -0.183 62.920 63.100 0.005 0.000 1.239 113 P CB 0.248 31.911 31.700 -0.062 0.000 1.581 114 F N -0.360 119.553 119.950 -0.060 0.000 2.664 114 F HA 0.045 4.572 4.527 -0.000 0.000 0.297 114 F C 2.183 177.940 175.800 -0.072 0.000 1.164 114 F CA 0.924 58.865 58.000 -0.097 0.000 1.472 114 F CB -0.511 38.423 39.000 -0.110 0.000 1.108 114 F HN -0.047 nan 8.300 nan 0.000 0.596 115 M N -0.940 118.705 119.600 0.074 0.000 2.541 115 M HA 0.071 4.551 4.480 -0.000 0.000 0.252 115 M C 1.820 178.138 176.300 0.031 0.000 1.125 115 M CA 0.898 56.248 55.300 0.084 0.000 1.091 115 M CB -0.349 32.298 32.600 0.079 0.000 1.420 115 M HN 0.236 nan 8.290 nan 0.000 0.486 116 L N -0.453 120.742 121.223 -0.046 0.000 2.249 116 L HA 0.164 4.504 4.340 -0.000 0.000 0.207 116 L C 1.198 177.948 176.870 -0.200 0.000 1.090 116 L CA -0.240 54.551 54.840 -0.081 0.000 0.802 116 L CB -0.511 41.515 42.059 -0.054 0.000 0.947 116 L HN 0.074 nan 8.230 nan 0.000 0.453 117 A N 0.679 123.286 122.820 -0.354 0.000 2.524 117 A HA 0.001 4.321 4.320 -0.000 0.000 0.250 117 A C 1.015 178.191 177.584 -0.680 0.000 1.078 117 A CA 0.030 51.608 52.037 -0.766 0.000 0.761 117 A CB 0.174 18.312 19.000 -1.436 0.000 1.012 117 A HN 0.213 nan 8.150 nan 0.000 0.500 118 E N 1.576 121.413 120.200 -0.605 0.000 2.447 118 E HA 0.065 4.415 4.350 -0.000 0.000 0.195 118 E C 0.052 176.229 176.600 -0.704 0.000 1.028 118 E CA 0.300 56.339 56.400 -0.602 0.000 0.876 118 E CB -0.083 29.264 29.700 -0.589 0.000 0.885 118 E HN 0.744 nan 8.360 nan 0.000 0.500 119 F N -0.119 119.345 119.950 -0.810 0.000 2.403 119 F HA 0.452 4.979 4.527 -0.000 0.000 0.326 119 F C 1.016 176.523 175.800 -0.489 0.000 1.099 119 F CA -1.037 56.514 58.000 -0.749 0.000 1.036 119 F CB 0.349 38.934 39.000 -0.693 0.000 1.336 119 F HN -0.384 nan 8.300 nan 0.000 0.497 120 D N -0.161 120.129 120.400 -0.184 0.000 2.805 120 D HA 0.220 4.860 4.640 -0.000 0.000 0.271 120 D C 1.224 177.399 176.300 -0.208 0.000 1.166 120 D CA 0.990 54.924 54.000 -0.110 0.000 1.004 120 D CB -0.486 40.324 40.800 0.016 0.000 1.136 120 D HN 0.689 nan 8.370 nan 0.000 0.444 121 G N 0.031 108.567 108.800 -0.441 0.000 3.134 121 G HA2 0.548 4.508 3.960 -0.000 0.000 0.158 121 G HA3 0.548 4.508 3.960 -0.000 0.000 0.158 121 G C -0.860 173.394 174.900 -1.078 0.000 1.334 121 G CA -0.108 44.295 45.100 -1.162 0.000 1.001 121 G HN 0.112 nan 8.290 nan 0.000 0.600 122 V N -0.989 118.268 119.914 -1.095 0.000 3.036 122 V HA 0.377 4.497 4.120 -0.000 0.000 0.288 122 V C -1.190 174.600 176.094 -0.507 0.000 1.407 122 V CA -0.559 61.334 62.300 -0.679 0.000 0.983 122 V CB 2.173 33.720 31.823 -0.461 0.000 1.128 122 V HN 0.502 nan 8.190 nan 0.000 0.439 123 V N 3.468 123.089 119.914 -0.488 0.000 2.284 123 V HA 0.546 4.666 4.120 -0.000 0.000 0.274 123 V C 0.876 176.841 176.094 -0.214 0.000 1.023 123 V CA -0.274 61.771 62.300 -0.425 0.000 0.808 123 V CB 1.371 32.716 31.823 -0.796 0.000 1.035 123 V HN 1.021 nan 8.190 nan 0.000 0.445 124 G N 5.006 113.767 108.800 -0.065 0.000 2.313 124 G HA2 0.290 4.250 3.960 -0.000 0.000 0.250 124 G HA3 0.290 4.250 3.960 -0.000 0.000 0.250 124 G C 0.565 175.455 174.900 -0.017 0.000 1.281 124 G CA -0.234 44.876 45.100 0.016 0.000 0.917 124 G HN 0.529 nan 8.290 nan 0.000 0.501 125 M N 2.714 122.291 119.600 -0.038 0.000 2.356 125 M HA 0.190 4.669 4.480 -0.000 0.000 0.262 125 M C 1.346 177.715 176.300 0.115 0.000 1.097 125 M CA -0.608 54.602 55.300 -0.151 0.000 0.991 125 M CB 0.300 32.637 32.600 -0.438 0.000 1.450 125 M HN 0.514 nan 8.290 nan 0.000 0.495 126 G N 0.067 108.970 108.800 0.172 0.000 2.616 126 G HA2 0.433 4.392 3.960 -0.000 0.000 0.268 126 G HA3 0.433 4.392 3.960 -0.000 0.000 0.268 126 G C -0.556 174.374 174.900 0.050 0.000 1.213 126 G CA -0.515 44.718 45.100 0.222 0.000 0.926 126 G HN 0.134 nan 8.290 nan 0.000 0.523 127 F N -0.860 119.121 119.950 0.050 0.000 2.440 127 F HA 0.219 4.746 4.527 -0.000 0.000 0.323 127 F C 1.783 177.606 175.800 0.039 0.000 1.192 127 F CA -0.306 57.701 58.000 0.011 0.000 1.252 127 F CB 0.918 39.840 39.000 -0.130 0.000 1.214 127 F HN 0.290 nan 8.300 nan 0.000 0.578 128 I N 0.642 121.356 120.570 0.239 0.000 2.454 128 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 128 I C 1.718 177.901 176.117 0.111 0.000 1.156 128 I CA 1.243 62.630 61.300 0.144 0.000 1.433 128 I CB -0.105 37.964 38.000 0.115 0.000 1.082 128 I HN 0.681 nan 8.210 nan 0.000 0.432 129 E N 0.536 120.802 120.200 0.110 0.000 2.171 129 E HA -0.272 4.077 4.350 -0.000 0.000 0.197 129 E C 1.992 178.621 176.600 0.049 0.000 0.997 129 E CA 1.232 57.660 56.400 0.047 0.000 0.810 129 E CB -0.069 29.622 29.700 -0.015 0.000 0.738 129 E HN 0.542 nan 8.360 nan 0.000 0.467 130 Q N -0.453 119.398 119.800 0.085 0.000 2.398 130 Q HA 0.222 4.562 4.340 -0.000 0.000 0.204 130 Q C 0.448 176.484 176.000 0.060 0.000 0.932 130 Q CA 0.440 56.285 55.803 0.070 0.000 0.916 130 Q CB 0.218 29.017 28.738 0.100 0.000 1.024 130 Q HN 0.204 nan 8.270 nan 0.000 0.504 131 A N 1.637 124.501 122.820 0.073 0.000 2.561 131 A HA 0.117 4.437 4.320 -0.000 0.000 0.234 131 A C 0.220 177.826 177.584 0.036 0.000 1.055 131 A CA 0.178 52.252 52.037 0.062 0.000 0.756 131 A CB -0.033 19.009 19.000 0.070 0.000 0.986 131 A HN 0.251 nan 8.150 nan 0.000 0.505 132 I N 1.264 121.850 120.570 0.026 0.000 2.385 132 I HA 0.443 4.612 4.170 -0.000 0.000 0.294 132 I C 1.382 177.504 176.117 0.009 0.000 0.988 132 I CA 0.637 61.940 61.300 0.007 0.000 1.265 132 I CB 1.200 39.193 38.000 -0.013 0.000 1.388 132 I HN 1.036 nan 8.210 nan 0.000 0.480 133 G N 5.482 114.283 108.800 0.003 0.000 2.179 133 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 133 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 133 G C 0.635 175.541 174.900 0.011 0.000 1.010 133 G CA 0.436 45.538 45.100 0.003 0.000 0.736 133 G HN 0.960 nan 8.290 nan 0.000 0.513 134 R N -3.473 117.037 120.500 0.017 0.000 3.484 134 R HA -0.136 4.204 4.340 -0.000 0.000 0.260 134 R C 0.146 176.463 176.300 0.029 0.000 1.053 134 R CA 1.110 57.225 56.100 0.024 0.000 0.703 134 R CB -2.741 27.570 30.300 0.018 0.000 1.089 134 R HN 1.066 nan 8.270 nan 0.000 0.459 135 V N 0.839 120.773 119.914 0.033 0.000 2.555 135 V HA 0.136 4.256 4.120 -0.000 0.000 0.286 135 V C 0.976 177.101 176.094 0.052 0.000 1.044 135 V CA 0.241 62.563 62.300 0.037 0.000 1.026 135 V CB 1.513 33.359 31.823 0.039 0.000 0.981 135 V HN 0.498 nan 8.190 nan 0.000 0.480 136 T N 8.559 123.143 114.554 0.050 0.000 2.817 136 T HA 0.154 4.503 4.350 -0.000 0.000 0.295 136 T C -2.242 172.501 174.700 0.072 0.000 0.958 136 T CA -0.431 61.705 62.100 0.060 0.000 1.157 136 T CB 0.626 69.523 68.868 0.048 0.000 0.898 136 T HN 0.501 nan 8.240 nan 0.000 0.536 137 P HA 0.116 nan 4.420 nan 0.000 0.267 137 P C 1.224 178.582 177.300 0.096 0.000 1.200 137 P CA -0.287 62.873 63.100 0.100 0.000 0.772 137 P CB 0.514 32.289 31.700 0.127 0.000 0.855 138 I N 2.125 122.747 120.570 0.085 0.000 2.264 138 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 138 I C 1.721 177.904 176.117 0.110 0.000 1.111 138 I CA 1.555 62.899 61.300 0.074 0.000 1.382 138 I CB -0.187 37.840 38.000 0.044 0.000 1.060 138 I HN 0.302 nan 8.210 nan 0.000 0.418 139 F N 1.875 121.811 119.950 -0.023 0.000 2.134 139 F HA -0.299 4.227 4.527 -0.000 0.000 0.299 139 F C 1.996 177.819 175.800 0.039 0.000 1.097 139 F CA 1.941 59.935 58.000 -0.010 0.000 1.264 139 F CB -0.139 38.845 39.000 -0.026 0.000 1.001 139 F HN 0.172 nan 8.300 nan 0.000 0.479 140 D N 0.001 120.448 120.400 0.078 0.000 2.149 140 D HA -0.215 4.425 4.640 -0.000 0.000 0.198 140 D C 1.617 177.883 176.300 -0.056 0.000 0.990 140 D CA 1.621 55.626 54.000 0.007 0.000 0.839 140 D CB -0.710 40.138 40.800 0.079 0.000 0.948 140 D HN 0.420 nan 8.370 nan 0.000 0.460 141 N N -0.368 118.314 118.700 -0.031 0.000 2.331 141 N HA 0.023 4.763 4.740 -0.000 0.000 0.180 141 N C 1.680 177.147 175.510 -0.072 0.000 1.019 141 N CA 0.371 53.402 53.050 -0.032 0.000 0.881 141 N CB 0.173 38.660 38.487 0.001 0.000 0.972 141 N HN 0.183 nan 8.380 nan 0.000 0.435 142 I N 0.289 120.777 120.570 -0.135 0.000 2.400 142 I HA -0.132 4.038 4.170 -0.000 0.000 0.248 142 I C 1.615 177.595 176.117 -0.229 0.000 1.109 142 I CA 0.465 61.665 61.300 -0.168 0.000 1.425 142 I CB -0.114 37.772 38.000 -0.190 0.000 1.094 142 I HN 0.098 nan 8.210 nan 0.000 0.425 143 I N 1.074 121.427 120.570 -0.363 0.000 2.151 143 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 143 I C 2.720 178.757 176.117 -0.134 0.000 1.080 143 I CA 1.573 62.700 61.300 -0.288 0.000 1.339 143 I CB -1.285 36.550 38.000 -0.274 0.000 1.039 143 I HN 0.173 nan 8.210 nan 0.000 0.409 144 S N 0.822 116.462 115.700 -0.100 0.000 2.374 144 S HA -0.260 4.209 4.470 -0.000 0.000 0.227 144 S C 1.684 176.259 174.600 -0.041 0.000 1.037 144 S CA 1.658 59.828 58.200 -0.051 0.000 1.024 144 S CB -0.578 62.602 63.200 -0.033 0.000 0.861 144 S HN 0.691 nan 8.310 nan 0.000 0.456 145 Q N 1.434 121.205 119.800 -0.048 0.000 2.557 145 Q HA 0.172 4.512 4.340 -0.000 0.000 0.217 145 Q C 0.883 176.866 176.000 -0.029 0.000 0.978 145 Q CA 0.409 56.193 55.803 -0.031 0.000 0.950 145 Q CB -0.948 27.773 28.738 -0.028 0.000 0.991 145 Q HN 0.378 nan 8.270 nan 0.000 0.533 146 G N 1.367 110.144 108.800 -0.039 0.000 2.266 146 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.269 146 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.269 146 G C 0.450 175.339 174.900 -0.017 0.000 0.863 146 G CA 0.585 45.669 45.100 -0.028 0.000 1.268 146 G HN 0.780 nan 8.290 nan 0.000 0.426 147 V N -1.600 118.301 119.914 -0.021 0.000 3.382 147 V HA 0.484 4.603 4.120 -0.000 0.000 0.296 147 V C 0.923 177.020 176.094 0.004 0.000 1.529 147 V CA -0.144 62.152 62.300 -0.006 0.000 1.048 147 V CB -0.080 31.739 31.823 -0.006 0.000 0.878 147 V HN 0.350 nan 8.190 nan 0.000 0.442 148 L N 1.323 122.546 121.223 -0.001 0.000 2.326 148 L HA 0.450 4.790 4.340 -0.000 0.000 0.278 148 L C 1.502 178.397 176.870 0.042 0.000 1.092 148 L CA -0.227 54.630 54.840 0.028 0.000 0.810 148 L CB 1.290 43.365 42.059 0.028 0.000 1.153 148 L HN 0.076 nan 8.230 nan 0.000 0.439 149 K N 1.317 121.752 120.400 0.057 0.000 2.152 149 K HA -0.062 4.257 4.320 -0.000 0.000 0.206 149 K C -0.036 176.602 176.600 0.063 0.000 1.048 149 K CA 1.274 57.595 56.287 0.057 0.000 0.933 149 K CB 0.130 32.668 32.500 0.063 0.000 0.721 149 K HN 0.571 nan 8.250 nan 0.000 0.447 150 E N -0.462 119.790 120.200 0.086 0.000 2.390 150 E HA 0.041 4.391 4.350 -0.000 0.000 0.280 150 E C -1.648 175.038 176.600 0.144 0.000 0.992 150 E CA -0.525 55.930 56.400 0.092 0.000 0.790 150 E CB 1.672 31.421 29.700 0.083 0.000 1.248 150 E HN -0.095 nan 8.360 nan 0.000 0.447 151 D N 2.477 122.962 120.400 0.143 0.000 2.671 151 D HA 0.186 4.826 4.640 -0.000 0.000 0.228 151 D C -0.816 175.671 176.300 0.312 0.000 1.102 151 D CA 0.249 54.389 54.000 0.234 0.000 1.044 151 D CB -0.336 40.569 40.800 0.175 0.000 1.113 151 D HN 0.298 nan 8.370 nan 0.000 0.480 152 V N -1.027 119.100 119.914 0.354 0.000 3.253 152 V HA 0.796 4.915 4.120 -0.000 0.000 0.300 152 V C -1.381 174.822 176.094 0.182 0.000 1.398 152 V CA -1.289 61.096 62.300 0.142 0.000 1.067 152 V CB 1.955 33.764 31.823 -0.023 0.000 1.102 152 V HN 0.062 nan 8.190 nan 0.000 0.455 153 F N -1.016 118.878 119.950 -0.094 0.000 2.604 153 F HA 0.916 5.443 4.527 -0.000 0.000 0.316 153 F C -0.606 175.131 175.800 -0.106 0.000 1.136 153 F CA -0.571 57.323 58.000 -0.176 0.000 0.989 153 F CB 1.222 39.942 39.000 -0.466 0.000 1.258 153 F HN 0.549 nan 8.300 nan 0.000 0.451 154 S N 2.040 117.757 115.700 0.028 0.000 2.681 154 S HA 0.777 5.246 4.470 -0.000 0.000 0.299 154 S C -1.400 173.087 174.600 -0.188 0.000 1.113 154 S CA -0.550 57.622 58.200 -0.048 0.000 1.013 154 S CB 1.441 64.620 63.200 -0.034 0.000 1.076 154 S HN 0.486 nan 8.310 nan 0.000 0.534 155 F N 1.457 121.131 119.950 -0.459 0.000 2.532 155 F HA 0.498 5.025 4.527 -0.000 0.000 0.321 155 F C -0.709 174.719 175.800 -0.620 0.000 1.089 155 F CA -0.776 56.935 58.000 -0.482 0.000 0.926 155 F CB 1.466 40.163 39.000 -0.505 0.000 1.168 155 F HN 0.543 nan 8.300 nan 0.000 0.459 156 Y N 4.195 124.294 120.300 -0.336 0.000 2.329 156 Y HA 0.464 5.014 4.550 -0.000 0.000 0.328 156 Y C -1.921 174.028 175.900 0.082 0.000 0.992 156 Y CA -1.604 56.400 58.100 -0.160 0.000 1.151 156 Y CB 0.669 39.110 38.460 -0.031 0.000 1.150 156 Y HN 0.566 nan 8.280 nan 0.000 0.450 157 Y N 5.574 125.477 120.300 -0.663 0.000 2.341 157 Y HA 0.317 4.867 4.550 -0.000 0.000 0.337 157 Y C 0.398 175.871 175.900 -0.713 0.000 1.014 157 Y CA -1.130 56.547 58.100 -0.706 0.000 1.111 157 Y CB 1.589 39.603 38.460 -0.744 0.000 1.194 157 Y HN 0.616 nan 8.280 nan 0.000 0.462 158 N N 2.241 120.783 118.700 -0.265 0.000 2.538 158 N HA 0.403 5.142 4.740 -0.000 0.000 0.292 158 N C -1.004 174.555 175.510 0.082 0.000 1.262 158 N CA -0.549 52.435 53.050 -0.110 0.000 0.976 158 N CB 1.168 39.628 38.487 -0.045 0.000 1.161 158 N HN 0.644 nan 8.380 nan 0.000 0.598 159 R N 0.773 121.320 120.500 0.079 0.000 2.343 159 R HA 0.193 4.533 4.340 -0.000 0.000 0.320 159 R C -0.880 175.449 176.300 0.048 0.000 0.956 159 R CA -0.782 55.366 56.100 0.081 0.000 0.836 159 R CB 1.026 31.370 30.300 0.074 0.000 1.151 159 R HN 0.508 nan 8.270 nan 0.000 0.450 160 D N 1.238 121.654 120.400 0.026 0.000 2.548 160 D HA -0.018 4.621 4.640 -0.000 0.000 0.231 160 D C -0.705 175.598 176.300 0.006 0.000 1.142 160 D CA 1.157 55.146 54.000 -0.018 0.000 0.866 160 D CB 0.741 41.511 40.800 -0.050 0.000 1.190 160 D HN 0.317 nan 8.370 nan 0.000 0.469 161 S N 1.950 117.645 115.700 -0.007 0.000 2.548 161 S HA 0.217 4.687 4.470 -0.000 0.000 0.276 161 S C 0.365 174.963 174.600 -0.005 0.000 1.129 161 S CA -0.740 57.464 58.200 0.006 0.000 0.931 161 S CB 1.994 65.204 63.200 0.017 0.000 1.068 161 S HN 0.379 nan 8.310 nan 0.000 0.480 162 E N 2.068 122.268 120.200 0.000 0.000 2.030 162 E HA -0.005 4.344 4.350 -0.000 0.000 0.189 162 E C 0.847 177.447 176.600 0.000 0.000 0.974 162 E CA 0.795 57.193 56.400 -0.003 0.000 0.807 162 E CB -0.002 29.698 29.700 0.000 0.000 0.771 162 E HN 0.684 nan 8.360 nan 0.000 0.451 163 N N 1.087 119.789 118.700 0.004 0.000 3.210 163 N HA 0.037 4.777 4.740 -0.000 0.000 0.314 163 N C -0.772 174.742 175.510 0.007 0.000 1.291 163 N CA 0.176 53.228 53.050 0.004 0.000 1.202 163 N CB 0.478 38.967 38.487 0.004 0.000 1.475 163 N HN -0.055 nan 8.380 nan 0.000 0.554 164 S N 0.195 115.899 115.700 0.007 0.000 2.754 164 S HA 0.039 4.509 4.470 -0.000 0.000 0.302 164 S C -1.808 172.797 174.600 0.009 0.000 0.922 164 S CA -0.654 57.553 58.200 0.011 0.000 0.822 164 S CB 0.602 63.812 63.200 0.017 0.000 1.020 164 S HN 0.224 nan 8.310 nan 0.000 0.475 165 Q N 2.416 122.223 119.800 0.011 0.000 2.923 165 Q HA 0.433 4.773 4.340 -0.000 0.000 0.363 165 Q C 0.188 176.197 176.000 0.016 0.000 1.159 165 Q CA 0.039 55.847 55.803 0.008 0.000 1.073 165 Q CB 1.029 29.772 28.738 0.007 0.000 1.364 165 Q HN 0.565 nan 8.270 nan 0.000 0.466 166 S N 0.128 115.841 115.700 0.021 0.000 2.634 166 S HA 0.380 4.849 4.470 -0.000 0.000 0.261 166 S C -0.057 174.567 174.600 0.039 0.000 1.271 166 S CA -0.744 57.481 58.200 0.041 0.000 0.985 166 S CB 0.386 63.619 63.200 0.055 0.000 0.968 166 S HN 0.568 nan 8.310 nan 0.000 0.568 167 L N 2.957 124.225 121.223 0.076 0.000 2.499 167 L HA 0.424 4.764 4.340 -0.000 0.000 0.273 167 L C 1.251 178.144 176.870 0.038 0.000 1.195 167 L CA 0.962 55.847 54.840 0.076 0.000 0.882 167 L CB 0.153 42.305 42.059 0.154 0.000 1.133 167 L HN 0.761 nan 8.230 nan 0.000 0.483 168 G N 3.053 111.837 108.800 -0.027 0.000 2.430 168 G HA2 0.437 4.397 3.960 -0.000 0.000 0.216 168 G HA3 0.437 4.397 3.960 -0.000 0.000 0.216 168 G C 0.545 175.409 174.900 -0.060 0.000 1.146 168 G CA 0.523 45.564 45.100 -0.098 0.000 0.793 168 G HN 1.234 nan 8.290 nan 0.000 0.537 169 G N -1.757 107.023 108.800 -0.034 0.000 2.313 169 G HA2 0.476 4.436 3.960 -0.000 0.000 0.296 169 G HA3 0.476 4.436 3.960 -0.000 0.000 0.296 169 G C -1.973 172.941 174.900 0.023 0.000 1.356 169 G CA -0.084 44.983 45.100 -0.055 0.000 0.833 169 G HN 0.570 nan 8.290 nan 0.000 0.552 170 Q N -0.664 119.162 119.800 0.043 0.000 2.327 170 Q HA 0.579 4.918 4.340 -0.000 0.000 0.265 170 Q C -2.057 173.827 176.000 -0.193 0.000 0.993 170 Q CA -0.861 54.916 55.803 -0.044 0.000 0.885 170 Q CB 2.381 31.124 28.738 0.009 0.000 1.379 170 Q HN 0.947 nan 8.270 nan 0.000 0.408 171 I N 3.940 124.273 120.570 -0.396 0.000 2.404 171 I HA 0.566 4.735 4.170 -0.000 0.000 0.293 171 I C -1.429 174.458 176.117 -0.384 0.000 0.992 171 I CA -0.921 59.990 61.300 -0.648 0.000 1.149 171 I CB 1.537 38.844 38.000 -1.155 0.000 1.315 171 I HN 0.522 nan 8.210 nan 0.000 0.446 172 V N 7.960 127.736 119.914 -0.231 0.000 2.409 172 V HA 0.388 4.508 4.120 -0.000 0.000 0.291 172 V C 0.025 176.112 176.094 -0.012 0.000 1.020 172 V CA -0.678 61.584 62.300 -0.063 0.000 0.848 172 V CB 1.431 33.300 31.823 0.077 0.000 0.990 172 V HN 0.548 nan 8.190 nan 0.000 0.430 173 L N 4.329 125.566 121.223 0.024 0.000 2.276 173 L HA 0.645 4.985 4.340 -0.000 0.000 0.286 173 L C 1.269 178.267 176.870 0.212 0.000 1.061 173 L CA 0.169 55.113 54.840 0.173 0.000 0.807 173 L CB 1.000 43.176 42.059 0.196 0.000 1.177 173 L HN 0.967 nan 8.230 nan 0.000 0.429 174 G N 2.173 111.153 108.800 0.300 0.000 2.157 174 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.248 174 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.248 174 G C 0.279 175.274 174.900 0.158 0.000 0.979 174 G CA 0.004 45.236 45.100 0.221 0.000 0.650 174 G HN 1.231 nan 8.290 nan 0.000 0.529 175 G N -1.941 106.950 108.800 0.152 0.000 2.364 175 G HA2 0.719 4.679 3.960 -0.000 0.000 0.286 175 G HA3 0.719 4.679 3.960 -0.000 0.000 0.286 175 G C -0.952 174.056 174.900 0.181 0.000 1.241 175 G CA 0.717 45.904 45.100 0.145 0.000 0.887 175 G HN 1.275 nan 8.290 nan 0.000 0.484 176 S N -0.509 115.343 115.700 0.254 0.000 2.564 176 S HA 0.607 5.077 4.470 -0.000 0.000 0.274 176 S C -2.025 172.804 174.600 0.383 0.000 1.124 176 S CA -0.550 57.894 58.200 0.407 0.000 0.869 176 S CB 2.183 65.680 63.200 0.496 0.000 1.105 176 S HN 0.664 nan 8.310 nan 0.000 0.472 177 D N 1.577 122.241 120.400 0.440 0.000 2.454 177 D HA 0.444 5.084 4.640 -0.000 0.000 0.225 177 D C -1.965 174.412 176.300 0.129 0.000 1.081 177 D CA -2.267 51.892 54.000 0.265 0.000 0.864 177 D CB 1.422 42.403 40.800 0.300 0.000 1.040 177 D HN 0.014 nan 8.370 nan 0.000 0.517 178 P HA -0.147 nan 4.420 nan 0.000 0.224 178 P C 1.124 178.057 177.300 -0.612 0.000 1.142 178 P CA 0.779 63.473 63.100 -0.677 0.000 0.778 178 P CB 0.332 31.760 31.700 -0.453 0.000 0.764 179 Q N -1.503 118.059 119.800 -0.397 0.000 2.291 179 Q HA -0.134 4.206 4.340 -0.000 0.000 0.205 179 Q C 0.916 176.473 176.000 -0.739 0.000 0.970 179 Q CA 1.489 56.971 55.803 -0.534 0.000 0.876 179 Q CB -0.702 27.699 28.738 -0.562 0.000 0.935 179 Q HN 0.590 nan 8.270 nan 0.000 0.455 180 H N -1.618 117.268 119.070 -0.307 0.000 2.592 180 H HA 0.173 4.729 4.556 -0.000 0.000 0.279 180 H C -0.688 174.522 175.328 -0.197 0.000 1.089 180 H CA -0.345 55.468 56.048 -0.391 0.000 1.150 180 H CB 0.254 29.553 29.762 -0.771 0.000 1.575 180 H HN 0.142 nan 8.280 nan 0.000 0.547 181 Y N -1.792 118.287 120.300 -0.367 0.000 2.615 181 Y HA 0.623 5.173 4.550 -0.000 0.000 0.341 181 Y C -0.964 174.769 175.900 -0.278 0.000 1.089 181 Y CA -1.531 56.381 58.100 -0.314 0.000 1.049 181 Y CB 1.364 39.501 38.460 -0.538 0.000 1.296 181 Y HN -0.099 nan 8.280 nan 0.000 0.470 182 E N 0.809 120.944 120.200 -0.108 0.000 2.303 182 E HA 0.567 4.917 4.350 -0.000 0.000 0.254 182 E C 0.274 176.802 176.600 -0.119 0.000 0.979 182 E CA -0.764 55.527 56.400 -0.182 0.000 0.843 182 E CB 1.409 31.054 29.700 -0.092 0.000 1.245 182 E HN 1.146 nan 8.360 nan 0.000 0.413 183 G N 0.870 109.597 108.800 -0.123 0.000 2.564 183 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.309 183 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.309 183 G C -0.447 174.405 174.900 -0.081 0.000 1.320 183 G CA 0.400 45.457 45.100 -0.073 0.000 0.941 183 G HN 0.638 nan 8.290 nan 0.000 0.543 184 N N -1.377 117.305 118.700 -0.030 0.000 2.471 184 N HA 0.637 5.377 4.740 -0.000 0.000 0.288 184 N C -0.496 174.989 175.510 -0.042 0.000 1.220 184 N CA -0.776 52.258 53.050 -0.027 0.000 0.893 184 N CB 1.143 39.670 38.487 0.067 0.000 1.256 184 N HN 0.382 nan 8.380 nan 0.000 0.534 185 F N 0.385 120.409 119.950 0.123 0.000 2.389 185 F HA 0.172 4.699 4.527 -0.000 0.000 0.337 185 F C 0.834 176.632 175.800 -0.003 0.000 1.112 185 F CA -0.013 57.958 58.000 -0.048 0.000 1.192 185 F CB 0.674 39.497 39.000 -0.294 0.000 1.185 185 F HN 0.320 nan 8.300 nan 0.000 0.552 186 H N 3.017 122.137 119.070 0.083 0.000 2.538 186 H HA 0.359 4.915 4.556 -0.000 0.000 0.353 186 H C -1.669 173.615 175.328 -0.073 0.000 1.109 186 H CA -0.764 55.365 56.048 0.134 0.000 1.192 186 H CB 1.214 31.101 29.762 0.207 0.000 1.555 186 H HN 0.527 nan 8.280 nan 0.000 0.518 187 Y N 3.222 123.472 120.300 -0.084 0.000 2.528 187 Y HA 0.428 4.978 4.550 -0.000 0.000 0.335 187 Y C -0.133 175.829 175.900 0.103 0.000 1.093 187 Y CA -0.920 57.179 58.100 -0.002 0.000 1.134 187 Y CB 1.510 39.906 38.460 -0.108 0.000 1.253 187 Y HN 0.419 nan 8.280 nan 0.000 0.478 188 I N 1.612 122.314 120.570 0.219 0.000 2.478 188 I HA 0.271 4.440 4.170 -0.000 0.000 0.287 188 I C -0.627 175.556 176.117 0.110 0.000 1.042 188 I CA -0.735 60.680 61.300 0.192 0.000 1.067 188 I CB 1.495 39.608 38.000 0.188 0.000 1.233 188 I HN 0.570 nan 8.210 nan 0.000 0.431 189 N N 5.174 123.928 118.700 0.090 0.000 2.444 189 N HA 0.455 5.194 4.740 -0.000 0.000 0.255 189 N C -0.759 174.780 175.510 0.047 0.000 1.255 189 N CA -0.677 52.407 53.050 0.057 0.000 0.933 189 N CB 0.736 39.243 38.487 0.033 0.000 1.143 189 N HN 0.372 nan 8.380 nan 0.000 0.453 190 L N 1.920 123.163 121.223 0.034 0.000 2.418 190 L HA 0.154 4.494 4.340 -0.000 0.000 0.265 190 L C 1.645 178.503 176.870 -0.019 0.000 1.143 190 L CA -0.684 54.165 54.840 0.016 0.000 0.809 190 L CB 0.603 42.648 42.059 -0.023 0.000 1.124 190 L HN 0.583 nan 8.230 nan 0.000 0.456 191 I N 0.537 121.095 120.570 -0.020 0.000 2.127 191 I HA -0.216 3.954 4.170 -0.000 0.000 0.241 191 I C 1.234 177.313 176.117 -0.063 0.000 1.075 191 I CA 1.923 63.206 61.300 -0.029 0.000 1.334 191 I CB -0.830 37.158 38.000 -0.020 0.000 1.040 191 I HN 0.806 nan 8.210 nan 0.000 0.405 192 K N -0.873 119.461 120.400 -0.110 0.000 1.944 192 K HA 0.448 4.768 4.320 -0.000 0.000 0.252 192 K C -0.580 175.848 176.600 -0.287 0.000 0.834 192 K CA -0.702 55.490 56.287 -0.160 0.000 0.691 192 K CB 0.909 33.323 32.500 -0.143 0.000 1.738 192 K HN -0.154 nan 8.250 nan 0.000 0.540 193 T N -1.351 112.969 114.554 -0.390 0.000 2.938 193 T HA 0.528 4.878 4.350 -0.000 0.000 0.285 193 T C 0.674 174.853 174.700 -0.867 0.000 1.028 193 T CA 0.034 61.680 62.100 -0.758 0.000 1.005 193 T CB 1.188 69.686 68.868 -0.616 0.000 1.157 193 T HN 1.001 nan 8.240 nan 0.000 0.550 194 G N -0.451 107.379 108.800 -1.617 0.000 2.179 194 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.260 194 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.260 194 G C -0.057 174.702 174.900 -0.235 0.000 0.977 194 G CA 0.127 44.811 45.100 -0.694 0.000 0.641 194 G HN 1.009 nan 8.290 nan 0.000 0.533 195 V N -0.955 118.734 119.914 -0.375 0.000 2.610 195 V HA 0.424 4.544 4.120 -0.000 0.000 0.298 195 V C -0.147 175.999 176.094 0.087 0.000 1.067 195 V CA -0.956 61.340 62.300 -0.006 0.000 0.894 195 V CB 1.304 33.120 31.823 -0.012 0.000 1.015 195 V HN 0.338 nan 8.190 nan 0.000 0.432 196 W N 3.700 125.235 121.300 0.393 0.000 1.224 196 W HA 0.356 5.015 4.660 -0.000 0.000 0.503 196 W C 0.691 177.307 176.519 0.161 0.000 0.592 196 W CA 0.158 57.693 57.345 0.316 0.000 2.414 196 W CB 0.175 29.836 29.460 0.336 0.000 1.352 196 W HN 0.568 nan 8.180 nan 0.000 0.226 197 Q N 2.186 122.143 119.800 0.262 0.000 2.375 197 Q HA 0.656 4.996 4.340 -0.000 0.000 0.271 197 Q C -0.315 175.745 176.000 0.100 0.000 1.074 197 Q CA -0.756 55.139 55.803 0.154 0.000 0.808 197 Q CB 1.949 30.752 28.738 0.108 0.000 1.327 197 Q HN 0.398 nan 8.270 nan 0.000 0.441 198 I N -1.436 119.177 120.570 0.070 0.000 3.322 198 I HA 0.583 4.753 4.170 -0.000 0.000 0.313 198 I C -0.990 175.146 176.117 0.032 0.000 1.129 198 I CA -1.298 60.030 61.300 0.047 0.000 0.963 198 I CB 1.936 39.963 38.000 0.045 0.000 1.273 198 I HN 0.458 nan 8.210 nan 0.000 0.473 199 Q N 1.664 121.477 119.800 0.022 0.000 2.259 199 Q HA 0.554 4.894 4.340 -0.000 0.000 0.246 199 Q C -1.073 174.921 176.000 -0.009 0.000 0.920 199 Q CA -0.193 55.615 55.803 0.009 0.000 0.895 199 Q CB 1.527 30.265 28.738 -0.000 0.000 1.220 199 Q HN 0.701 nan 8.270 nan 0.000 0.439 200 M N 3.355 122.941 119.600 -0.024 0.000 2.067 200 M HA 0.318 4.798 4.480 -0.000 0.000 0.286 200 M C -0.363 175.892 176.300 -0.075 0.000 0.922 200 M CA -0.518 54.752 55.300 -0.050 0.000 0.937 200 M CB 1.015 33.566 32.600 -0.083 0.000 1.550 200 M HN 0.508 nan 8.290 nan 0.000 0.433 201 K N 2.328 122.638 120.400 -0.150 0.000 2.442 201 K HA 0.203 4.523 4.320 -0.000 0.000 0.199 201 K C 0.318 176.864 176.600 -0.090 0.000 1.044 201 K CA 1.018 57.170 56.287 -0.225 0.000 0.941 201 K CB -0.135 31.944 32.500 -0.701 0.000 0.759 201 K HN 0.881 nan 8.250 nan 0.000 0.472 202 G N -1.765 107.007 108.800 -0.047 0.000 2.329 202 G HA2 0.085 4.045 3.960 -0.000 0.000 0.308 202 G HA3 0.085 4.045 3.960 -0.000 0.000 0.308 202 G C -1.716 173.103 174.900 -0.136 0.000 1.587 202 G CA -0.946 44.119 45.100 -0.058 0.000 0.978 202 G HN -0.136 nan 8.290 nan 0.000 0.685 203 V N 1.282 121.053 119.914 -0.237 0.000 2.370 203 V HA 0.663 4.783 4.120 -0.000 0.000 0.279 203 V C 0.424 176.338 176.094 -0.300 0.000 1.029 203 V CA -0.465 61.575 62.300 -0.434 0.000 0.870 203 V CB 1.382 32.849 31.823 -0.593 0.000 0.984 203 V HN 0.833 nan 8.190 nan 0.000 0.451 204 S N 3.794 119.297 115.700 -0.328 0.000 2.475 204 S HA 0.637 5.107 4.470 -0.000 0.000 0.298 204 S C -0.339 174.128 174.600 -0.222 0.000 1.119 204 S CA -0.599 57.474 58.200 -0.212 0.000 1.085 204 S CB 1.861 64.965 63.200 -0.160 0.000 1.028 204 S HN 0.445 nan 8.310 nan 0.000 0.489 205 V N 3.094 122.921 119.914 -0.144 0.000 2.284 205 V HA 0.646 4.766 4.120 -0.000 0.000 0.274 205 V C 1.056 177.111 176.094 -0.065 0.000 1.023 205 V CA 0.298 62.530 62.300 -0.113 0.000 0.808 205 V CB -0.171 31.599 31.823 -0.089 0.000 1.035 205 V HN 1.239 nan 8.190 nan 0.000 0.445 206 G N 4.933 113.701 108.800 -0.052 0.000 4.890 206 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.221 206 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.221 206 G C 0.571 175.447 174.900 -0.040 0.000 1.472 206 G CA 0.854 45.937 45.100 -0.029 0.000 0.962 206 G HN 1.859 nan 8.290 nan 0.000 0.671 207 S N -1.500 114.173 115.700 -0.045 0.000 2.762 207 S HA 0.560 5.030 4.470 -0.000 0.000 0.217 207 S C -0.425 174.148 174.600 -0.044 0.000 0.752 207 S CA 0.935 59.107 58.200 -0.047 0.000 1.029 207 S CB 0.040 63.219 63.200 -0.036 0.000 1.502 207 S HN 1.414 nan 8.310 nan 0.000 0.510 208 S N 1.656 117.326 115.700 -0.050 0.000 2.756 208 S HA 0.427 4.897 4.470 -0.000 0.000 0.303 208 S C -0.089 174.478 174.600 -0.055 0.000 1.135 208 S CA -0.584 57.591 58.200 -0.042 0.000 1.066 208 S CB 1.550 64.731 63.200 -0.032 0.000 1.008 208 S HN 0.363 nan 8.310 nan 0.000 0.482 209 T N 3.786 118.312 114.554 -0.046 0.000 3.607 209 T HA 0.075 4.425 4.350 -0.000 0.000 0.225 209 T C 1.459 176.141 174.700 -0.031 0.000 0.904 209 T CA -0.167 61.903 62.100 -0.050 0.000 0.962 209 T CB -0.912 67.939 68.868 -0.029 0.000 1.221 209 T HN 0.656 nan 8.240 nan 0.000 0.641 210 L N -1.153 120.052 121.223 -0.030 0.000 2.711 210 L HA 0.423 4.763 4.340 -0.000 0.000 0.242 210 L C -0.153 176.723 176.870 0.009 0.000 1.153 210 L CA 0.540 55.374 54.840 -0.009 0.000 0.898 210 L CB -0.398 41.655 42.059 -0.009 0.000 1.044 210 L HN 0.260 nan 8.230 nan 0.000 0.437 211 L N -0.285 120.943 121.223 0.007 0.000 2.422 211 L HA 0.273 4.613 4.340 -0.000 0.000 0.264 211 L C 0.554 177.459 176.870 0.057 0.000 0.984 211 L CA -0.901 53.974 54.840 0.059 0.000 0.819 211 L CB 1.977 44.098 42.059 0.103 0.000 1.330 211 L HN 0.179 nan 8.230 nan 0.000 0.410 212 c N 0.873 119.545 118.600 0.119 0.000 4.358 212 c HA -0.185 4.385 4.570 -0.000 0.000 0.287 212 c C 1.756 175.873 174.090 0.045 0.000 1.414 212 c CA 1.049 57.444 56.329 0.110 0.000 1.949 212 c CB -1.893 40.670 42.510 0.089 0.000 1.274 212 c HN 1.083 nan 8.230 nan 0.000 0.793 213 E N 0.778 120.999 120.200 0.035 0.000 2.208 213 E HA -0.191 4.159 4.350 -0.000 0.000 0.202 213 E C 0.913 177.523 176.600 0.015 0.000 1.014 213 E CA 2.056 58.467 56.400 0.019 0.000 0.819 213 E CB -0.109 29.602 29.700 0.018 0.000 0.735 213 E HN 0.788 nan 8.360 nan 0.000 0.469 214 D N -0.211 120.203 120.400 0.024 0.000 2.738 214 D HA 0.286 4.925 4.640 -0.000 0.000 0.246 214 D C 0.088 176.399 176.300 0.017 0.000 1.270 214 D CA 0.615 54.626 54.000 0.017 0.000 0.833 214 D CB 0.166 40.978 40.800 0.021 0.000 1.040 214 D HN 0.192 nan 8.370 nan 0.000 0.487 215 G N 0.167 108.973 108.800 0.010 0.000 2.785 215 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.685 215 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.685 215 G C 0.277 175.205 174.900 0.047 0.000 1.480 215 G CA -0.565 44.539 45.100 0.007 0.000 0.915 215 G HN 0.646 nan 8.290 nan 0.000 0.576 216 c N -0.516 118.119 118.600 0.058 0.000 3.133 216 c HA 0.889 5.458 4.570 -0.000 0.000 0.370 216 c C -0.314 173.847 174.090 0.120 0.000 2.940 216 c CA -0.985 55.418 56.329 0.123 0.000 1.183 216 c CB 0.691 43.342 42.510 0.234 0.000 3.321 216 c HN 1.266 nan 8.230 nan 0.000 0.419 217 L N 1.243 122.587 121.223 0.202 0.000 2.354 217 L HA 0.783 5.123 4.340 -0.000 0.000 0.264 217 L C -0.219 176.774 176.870 0.205 0.000 1.008 217 L CA -0.492 54.446 54.840 0.162 0.000 0.819 217 L CB 1.924 44.066 42.059 0.138 0.000 1.339 217 L HN 1.100 nan 8.230 nan 0.000 0.420 218 A N 3.194 126.081 122.820 0.111 0.000 2.446 218 A HA 0.537 4.857 4.320 -0.000 0.000 0.282 218 A C -1.288 176.332 177.584 0.061 0.000 1.102 218 A CA -0.338 51.741 52.037 0.070 0.000 0.737 218 A CB 1.270 20.226 19.000 -0.072 0.000 1.212 218 A HN 0.658 nan 8.150 nan 0.000 0.434 219 L N 4.415 125.692 121.223 0.091 0.000 2.262 219 L HA 0.416 4.756 4.340 -0.000 0.000 0.288 219 L C -0.724 176.196 176.870 0.083 0.000 1.035 219 L CA -0.582 54.327 54.840 0.115 0.000 0.820 219 L CB 1.215 43.355 42.059 0.134 0.000 1.204 219 L HN 0.465 nan 8.230 nan 0.000 0.424 220 V N 4.325 124.304 119.914 0.108 0.000 2.341 220 V HA 0.051 4.171 4.120 -0.000 0.000 0.248 220 V C 0.058 176.224 176.094 0.120 0.000 1.107 220 V CA -0.094 62.250 62.300 0.074 0.000 1.069 220 V CB 0.419 32.276 31.823 0.058 0.000 1.177 220 V HN 0.598 nan 8.190 nan 0.000 0.492 221 D N 3.684 124.117 120.400 0.054 0.000 2.454 221 D HA 0.160 4.799 4.640 -0.000 0.000 0.225 221 D C 1.442 177.706 176.300 -0.061 0.000 1.081 221 D CA -0.188 53.825 54.000 0.022 0.000 0.864 221 D CB 1.657 42.503 40.800 0.076 0.000 1.040 221 D HN 0.591 nan 8.370 nan 0.000 0.517 222 T N -0.077 114.326 114.554 -0.252 0.000 3.155 222 T HA 0.040 4.390 4.350 -0.000 0.000 0.264 222 T C 1.531 176.203 174.700 -0.047 0.000 1.160 222 T CA 0.593 62.487 62.100 -0.344 0.000 1.075 222 T CB 0.102 68.300 68.868 -1.116 0.000 0.921 222 T HN 0.293 nan 8.240 nan 0.000 0.533 223 G N 0.442 109.228 108.800 -0.024 0.000 2.796 223 G HA2 0.525 4.485 3.960 -0.000 0.000 0.210 223 G HA3 0.525 4.485 3.960 -0.000 0.000 0.210 223 G C 0.596 175.516 174.900 0.034 0.000 1.146 223 G CA 0.049 45.160 45.100 0.019 0.000 0.779 223 G HN 0.790 nan 8.290 nan 0.000 0.535 224 A N 0.361 123.213 122.820 0.054 0.000 2.388 224 A HA 0.600 4.920 4.320 -0.000 0.000 0.257 224 A C 1.462 179.050 177.584 0.007 0.000 1.095 224 A CA 0.215 52.290 52.037 0.063 0.000 0.791 224 A CB 0.848 19.913 19.000 0.108 0.000 1.029 224 A HN 0.119 nan 8.150 nan 0.000 0.489 225 S N 0.127 115.760 115.700 -0.112 0.000 2.377 225 S HA 0.099 4.569 4.470 -0.000 0.000 0.223 225 S C 0.019 174.364 174.600 -0.426 0.000 1.030 225 S CA 1.209 59.166 58.200 -0.405 0.000 0.970 225 S CB -0.323 62.348 63.200 -0.882 0.000 0.830 225 S HN 0.697 nan 8.310 nan 0.000 0.473 226 Y N -0.466 119.936 120.300 0.170 0.000 2.693 226 Y HA 0.601 5.150 4.550 -0.000 0.000 0.331 226 Y C -0.069 175.963 175.900 0.220 0.000 1.092 226 Y CA -1.548 56.694 58.100 0.237 0.000 1.131 226 Y CB 0.398 39.058 38.460 0.333 0.000 1.318 226 Y HN -0.131 nan 8.280 nan 0.000 0.510 227 I N 2.032 122.865 120.570 0.438 0.000 2.395 227 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 227 I C -0.174 176.172 176.117 0.381 0.000 1.023 227 I CA -0.092 61.411 61.300 0.338 0.000 1.350 227 I CB 0.821 39.011 38.000 0.317 0.000 1.409 227 I HN 0.676 nan 8.210 nan 0.000 0.507 228 S N 3.952 119.849 115.700 0.329 0.000 2.599 228 S HA 0.950 5.420 4.470 -0.000 0.000 0.294 228 S C -0.388 174.251 174.600 0.066 0.000 1.094 228 S CA -0.719 57.614 58.200 0.222 0.000 0.931 228 S CB 2.323 65.634 63.200 0.186 0.000 1.093 228 S HN 0.823 nan 8.310 nan 0.000 0.488 229 G N 0.395 109.017 108.800 -0.296 0.000 2.788 229 G HA2 0.632 4.591 3.960 -0.000 0.000 0.293 229 G HA3 0.632 4.591 3.960 -0.000 0.000 0.293 229 G C -0.462 174.094 174.900 -0.574 0.000 1.392 229 G CA -0.392 44.122 45.100 -0.977 0.000 0.810 229 G HN 1.329 nan 8.290 nan 0.000 0.508 230 S N -1.012 114.319 115.700 -0.615 0.000 2.576 230 S HA 0.203 4.673 4.470 -0.000 0.000 0.272 230 S C 1.416 175.887 174.600 -0.215 0.000 1.352 230 S CA 0.821 58.844 58.200 -0.294 0.000 1.021 230 S CB 0.964 64.030 63.200 -0.223 0.000 0.887 230 S HN 0.590 nan 8.310 nan 0.000 0.542 231 T N 2.028 116.520 114.554 -0.103 0.000 2.746 231 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 231 T C 2.293 176.969 174.700 -0.040 0.000 1.039 231 T CA 1.805 63.879 62.100 -0.044 0.000 1.142 231 T CB -0.868 67.997 68.868 -0.004 0.000 0.866 231 T HN 0.915 nan 8.240 nan 0.000 0.444 232 S N 1.579 117.251 115.700 -0.047 0.000 2.368 232 S HA -0.105 4.365 4.470 -0.000 0.000 0.225 232 S C 2.326 176.902 174.600 -0.041 0.000 1.030 232 S CA 1.358 59.541 58.200 -0.027 0.000 0.999 232 S CB -0.712 62.477 63.200 -0.019 0.000 0.844 232 S HN 0.353 nan 8.310 nan 0.000 0.459 233 S N 2.131 117.775 115.700 -0.093 0.000 2.353 233 S HA -0.002 4.468 4.470 -0.000 0.000 0.222 233 S C 1.875 176.430 174.600 -0.076 0.000 1.035 233 S CA 1.465 59.615 58.200 -0.083 0.000 1.025 233 S CB -0.517 62.542 63.200 -0.236 0.000 0.902 233 S HN 0.447 nan 8.310 nan 0.000 0.440 234 I N 1.929 122.404 120.570 -0.158 0.000 2.264 234 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 234 I C 2.339 178.370 176.117 -0.145 0.000 1.111 234 I CA 1.317 62.532 61.300 -0.141 0.000 1.382 234 I CB -1.537 36.384 38.000 -0.131 0.000 1.060 234 I HN 0.397 nan 8.210 nan 0.000 0.418 235 E N 0.974 121.143 120.200 -0.053 0.000 2.051 235 E HA -0.218 4.131 4.350 -0.000 0.000 0.192 235 E C 2.148 178.736 176.600 -0.021 0.000 0.991 235 E CA 1.176 57.580 56.400 0.007 0.000 0.799 235 E CB -0.073 29.660 29.700 0.055 0.000 0.748 235 E HN 0.484 nan 8.360 nan 0.000 0.449 236 K N 0.346 120.738 120.400 -0.013 0.000 2.211 236 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 236 K C 2.165 178.755 176.600 -0.016 0.000 1.050 236 K CA 0.553 56.839 56.287 -0.002 0.000 0.945 236 K CB -0.052 32.458 32.500 0.016 0.000 0.732 236 K HN 0.061 nan 8.250 nan 0.000 0.451 237 L N 0.634 121.837 121.223 -0.033 0.000 2.095 237 L HA -0.047 4.293 4.340 -0.000 0.000 0.204 237 L C 1.964 178.771 176.870 -0.104 0.000 1.080 237 L CA 1.529 56.341 54.840 -0.046 0.000 0.759 237 L CB -0.210 41.845 42.059 -0.007 0.000 0.914 237 L HN 0.062 nan 8.230 nan 0.000 0.439 238 M N -0.549 118.932 119.600 -0.200 0.000 2.319 238 M HA -0.133 4.347 4.480 -0.000 0.000 0.265 238 M C 2.143 178.395 176.300 -0.080 0.000 1.068 238 M CA 1.323 56.466 55.300 -0.261 0.000 1.118 238 M CB -1.097 31.077 32.600 -0.710 0.000 1.395 238 M HN 0.487 nan 8.290 nan 0.000 0.435 239 E N 0.104 120.282 120.200 -0.036 0.000 2.216 239 E HA -0.033 4.317 4.350 -0.000 0.000 0.192 239 E C 1.572 178.174 176.600 0.004 0.000 0.988 239 E CA 0.917 57.322 56.400 0.009 0.000 0.834 239 E CB 0.234 29.945 29.700 0.018 0.000 0.772 239 E HN 0.403 nan 8.360 nan 0.000 0.479 240 A N 0.107 122.921 122.820 -0.010 0.000 2.267 240 A HA 0.116 4.436 4.320 -0.000 0.000 0.213 240 A C 1.632 179.215 177.584 -0.002 0.000 1.192 240 A CA -0.032 52.002 52.037 -0.005 0.000 0.851 240 A CB 0.171 19.164 19.000 -0.012 0.000 0.881 240 A HN 0.287 nan 8.150 nan 0.000 0.494 241 L N -2.020 119.201 121.223 -0.004 0.000 2.408 241 L HA 0.359 4.699 4.340 -0.000 0.000 0.215 241 L C 1.744 178.634 176.870 0.034 0.000 1.081 241 L CA 1.706 56.558 54.840 0.020 0.000 0.840 241 L CB 0.103 42.171 42.059 0.016 0.000 1.002 241 L HN 0.587 nan 8.230 nan 0.000 0.468 242 G N -1.312 107.504 108.800 0.028 0.000 2.232 242 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.226 242 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.226 242 G C 0.662 175.597 174.900 0.058 0.000 0.996 242 G CA 0.144 45.267 45.100 0.039 0.000 0.626 242 G HN 0.717 nan 8.290 nan 0.000 0.509 243 A N 0.647 123.505 122.820 0.063 0.000 2.531 243 A HA 0.518 4.838 4.320 -0.000 0.000 0.236 243 A C 0.464 178.165 177.584 0.195 0.000 1.062 243 A CA 0.800 52.904 52.037 0.112 0.000 0.760 243 A CB 0.330 19.381 19.000 0.085 0.000 0.995 243 A HN 0.266 nan 8.150 nan 0.000 0.501 244 K N 1.168 121.700 120.400 0.220 0.000 2.371 244 K HA 0.291 4.611 4.320 -0.000 0.000 0.251 244 K C -0.579 176.095 176.600 0.123 0.000 0.934 244 K CA -0.786 55.615 56.287 0.191 0.000 0.798 244 K CB 2.090 34.642 32.500 0.087 0.000 1.204 244 K HN 0.769 nan 8.250 nan 0.000 0.427 245 K N 2.591 122.930 120.400 -0.102 0.000 2.379 245 K HA 0.056 4.376 4.320 -0.000 0.000 0.284 245 K C 0.902 177.393 176.600 -0.181 0.000 1.044 245 K CA 0.109 56.131 56.287 -0.441 0.000 0.974 245 K CB 0.855 32.945 32.500 -0.683 0.000 0.962 245 K HN 0.528 nan 8.250 nan 0.000 0.474 246 R N 3.342 123.771 120.500 -0.118 0.000 2.060 246 R HA 0.076 4.416 4.340 -0.000 0.000 0.206 246 R C 1.087 177.348 176.300 -0.065 0.000 1.226 246 R CA 1.244 57.321 56.100 -0.037 0.000 1.002 246 R CB -0.147 30.172 30.300 0.032 0.000 0.791 246 R HN 0.756 nan 8.270 nan 0.000 0.489 247 L N -1.701 119.511 121.223 -0.019 0.000 2.730 247 L HA 0.264 4.604 4.340 -0.000 0.000 0.236 247 L C 0.921 177.527 176.870 -0.440 0.000 1.061 247 L CA -0.128 54.603 54.840 -0.182 0.000 0.898 247 L CB 0.494 42.521 42.059 -0.054 0.000 1.270 247 L HN 0.293 nan 8.230 nan 0.000 0.500 248 F N -0.943 118.967 119.950 -0.066 0.000 2.268 248 F HA 0.230 4.757 4.527 -0.000 0.000 0.262 248 F C 0.538 176.280 175.800 -0.096 0.000 0.910 248 F CA -0.659 57.309 58.000 -0.052 0.000 1.142 248 F CB -0.129 38.870 39.000 -0.001 0.000 1.229 248 F HN -0.192 nan 8.300 nan 0.000 0.781 249 D N -1.350 119.145 120.400 0.157 0.000 2.466 249 D HA 0.235 4.875 4.640 -0.000 0.000 0.262 249 D C -1.222 175.013 176.300 -0.109 0.000 1.177 249 D CA -0.176 53.830 54.000 0.010 0.000 1.035 249 D CB 0.514 41.362 40.800 0.080 0.000 1.105 249 D HN -0.059 nan 8.370 nan 0.000 0.551 250 Y N -0.500 119.754 120.300 -0.076 0.000 2.320 250 Y HA 0.467 5.017 4.550 -0.000 0.000 0.324 250 Y C 0.361 176.261 175.900 -0.001 0.000 1.190 250 Y CA -0.487 57.590 58.100 -0.039 0.000 1.215 250 Y CB 1.257 39.679 38.460 -0.063 0.000 1.221 250 Y HN 0.115 nan 8.280 nan 0.000 0.486 251 V N 0.794 120.816 119.914 0.180 0.000 3.206 251 V HA 0.896 5.016 4.120 -0.000 0.000 0.305 251 V C -1.686 174.472 176.094 0.106 0.000 1.257 251 V CA -0.898 61.476 62.300 0.124 0.000 1.057 251 V CB 1.555 33.430 31.823 0.086 0.000 1.075 251 V HN 0.602 nan 8.190 nan 0.000 0.443 252 V N 0.447 120.404 119.914 0.072 0.000 3.147 252 V HA 0.566 4.686 4.120 -0.000 0.000 0.306 252 V C -0.495 175.614 176.094 0.024 0.000 1.209 252 V CA -0.946 61.383 62.300 0.048 0.000 1.023 252 V CB 2.450 34.297 31.823 0.040 0.000 1.059 252 V HN 1.084 nan 8.190 nan 0.000 0.435 253 K N 2.840 123.251 120.400 0.017 0.000 2.453 253 K HA 0.084 4.403 4.320 -0.000 0.000 0.280 253 K C 1.087 177.678 176.600 -0.016 0.000 1.045 253 K CA 0.295 56.587 56.287 0.008 0.000 1.059 253 K CB 0.225 32.732 32.500 0.011 0.000 0.901 253 K HN 0.841 nan 8.250 nan 0.000 0.475 254 c N 2.702 121.289 118.600 -0.022 0.000 2.376 254 c HA -0.202 4.367 4.570 -0.000 0.000 0.275 254 c C 2.569 176.600 174.090 -0.099 0.000 1.200 254 c CA 1.349 57.633 56.329 -0.075 0.000 1.756 254 c CB -1.086 41.396 42.510 -0.047 0.000 2.050 254 c HN 0.994 nan 8.230 nan 0.000 0.460 255 N N 1.625 120.314 118.700 -0.019 0.000 2.137 255 N HA -0.222 4.518 4.740 -0.000 0.000 0.190 255 N C 1.258 176.765 175.510 -0.005 0.000 1.017 255 N CA 1.996 55.058 53.050 0.020 0.000 0.859 255 N CB -0.730 37.784 38.487 0.044 0.000 1.002 255 N HN 0.682 nan 8.380 nan 0.000 0.428 256 E N 0.118 120.306 120.200 -0.020 0.000 2.285 256 E HA 0.023 4.373 4.350 -0.000 0.000 0.194 256 E C 2.045 178.614 176.600 -0.051 0.000 0.997 256 E CA 0.425 56.813 56.400 -0.019 0.000 0.845 256 E CB -0.324 29.372 29.700 -0.006 0.000 0.782 256 E HN 0.548 nan 8.360 nan 0.000 0.491 257 G N 2.933 111.674 108.800 -0.099 0.000 2.783 257 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.225 257 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.225 257 G C -0.837 173.976 174.900 -0.144 0.000 1.191 257 G CA 1.250 46.258 45.100 -0.154 0.000 0.774 257 G HN 0.265 nan 8.290 nan 0.000 0.632 258 P HA -0.100 nan 4.420 nan 0.000 0.221 258 P C 2.019 179.296 177.300 -0.038 0.000 1.141 258 P CA 2.091 65.150 63.100 -0.067 0.000 0.794 258 P CB -0.326 31.377 31.700 0.007 0.000 0.764 259 T N -4.683 109.854 114.554 -0.029 0.000 3.088 259 T HA 0.079 4.428 4.350 -0.000 0.000 0.259 259 T C 0.704 175.404 174.700 0.001 0.000 1.122 259 T CA 0.026 62.122 62.100 -0.007 0.000 1.095 259 T CB -0.850 68.019 68.868 0.001 0.000 0.930 259 T HN -0.054 nan 8.240 nan 0.000 0.508 260 L N 3.168 124.387 121.223 -0.007 0.000 2.461 260 L HA 0.315 4.655 4.340 -0.000 0.000 0.272 260 L C -1.702 175.211 176.870 0.072 0.000 1.197 260 L CA -1.964 52.901 54.840 0.041 0.000 0.836 260 L CB -0.159 41.931 42.059 0.052 0.000 1.105 260 L HN 0.107 nan 8.230 nan 0.000 0.477 261 P HA 0.114 nan 4.420 nan 0.000 0.274 261 P C -0.998 176.390 177.300 0.146 0.000 1.237 261 P CA -0.548 62.602 63.100 0.083 0.000 0.793 261 P CB 0.740 32.465 31.700 0.041 0.000 0.977 262 D N 0.503 120.961 120.400 0.095 0.000 2.369 262 D HA 0.279 4.919 4.640 -0.000 0.000 0.241 262 D C 0.238 176.555 176.300 0.027 0.000 1.271 262 D CA 0.414 54.484 54.000 0.117 0.000 0.942 262 D CB 0.258 41.093 40.800 0.058 0.000 1.129 262 D HN 0.275 nan 8.370 nan 0.000 0.476 263 I N 0.486 121.049 120.570 -0.013 0.000 2.503 263 I HA 0.095 4.265 4.170 -0.000 0.000 0.282 263 I C -0.764 175.232 176.117 -0.202 0.000 1.059 263 I CA -0.484 60.689 61.300 -0.211 0.000 1.081 263 I CB 1.478 39.264 38.000 -0.358 0.000 1.210 263 I HN -0.007 nan 8.210 nan 0.000 0.450 264 S N 6.067 121.605 115.700 -0.270 0.000 2.422 264 S HA 0.566 5.035 4.470 -0.000 0.000 0.308 264 S C -0.565 173.845 174.600 -0.316 0.000 1.097 264 S CA -0.433 57.664 58.200 -0.171 0.000 1.099 264 S CB 0.414 63.536 63.200 -0.130 0.000 0.976 264 S HN 0.251 nan 8.310 nan 0.000 0.471 265 F N 2.041 121.983 119.950 -0.013 0.000 2.405 265 F HA 0.257 4.784 4.527 -0.000 0.000 0.355 265 F C 0.922 176.750 175.800 0.046 0.000 1.121 265 F CA -0.683 57.288 58.000 -0.049 0.000 1.112 265 F CB 0.617 39.581 39.000 -0.060 0.000 1.126 265 F HN 0.644 nan 8.300 nan 0.000 0.481 266 H N 5.205 124.295 119.070 0.035 0.000 2.969 266 H HA 0.481 5.037 4.556 -0.000 0.000 0.269 266 H C -1.063 174.297 175.328 0.054 0.000 1.223 266 H CA -0.472 55.589 56.048 0.021 0.000 1.400 266 H CB 0.280 30.022 29.762 -0.034 0.000 1.500 266 H HN 0.536 nan 8.280 nan 0.000 0.486 267 L N 4.411 125.855 121.223 0.369 0.000 2.319 267 L HA 0.327 4.667 4.340 -0.000 0.000 0.281 267 L C 0.738 177.778 176.870 0.284 0.000 1.005 267 L CA -0.650 54.323 54.840 0.223 0.000 0.828 267 L CB 1.882 43.990 42.059 0.082 0.000 1.227 267 L HN 0.930 nan 8.230 nan 0.000 0.415 268 G N 2.150 111.056 108.800 0.177 0.000 2.370 268 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.293 268 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.293 268 G C 1.050 176.083 174.900 0.222 0.000 0.992 268 G CA 0.681 45.913 45.100 0.221 0.000 1.247 268 G HN 1.339 nan 8.290 nan 0.000 0.505 269 G N -0.503 108.437 108.800 0.234 0.000 2.451 269 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.253 269 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.253 269 G C 0.782 175.778 174.900 0.160 0.000 1.033 269 G CA 1.693 46.996 45.100 0.338 0.000 0.633 269 G HN 1.024 nan 8.290 nan 0.000 0.537 270 K N 0.588 120.960 120.400 -0.047 0.000 2.090 270 K HA 0.481 4.801 4.320 -0.000 0.000 0.249 270 K C -0.489 175.877 176.600 -0.390 0.000 0.995 270 K CA -0.571 55.506 56.287 -0.350 0.000 0.914 270 K CB 0.574 32.674 32.500 -0.666 0.000 1.057 270 K HN 0.092 nan 8.250 nan 0.000 0.462 271 E N 2.363 122.234 120.200 -0.548 0.000 2.141 271 E HA 0.157 4.507 4.350 -0.000 0.000 0.259 271 E C -1.337 174.963 176.600 -0.500 0.000 0.883 271 E CA -0.443 55.703 56.400 -0.423 0.000 0.744 271 E CB 0.857 30.351 29.700 -0.344 0.000 1.150 271 E HN 0.370 nan 8.360 nan 0.000 0.420 272 Y N 1.023 121.245 120.300 -0.129 0.000 2.327 272 Y HA 0.269 4.819 4.550 -0.000 0.000 0.336 272 Y C 0.783 176.770 175.900 0.145 0.000 1.035 272 Y CA -0.186 57.805 58.100 -0.182 0.000 1.165 272 Y CB 1.363 39.444 38.460 -0.632 0.000 1.181 272 Y HN 0.090 nan 8.280 nan 0.000 0.494 273 T N 5.165 119.930 114.554 0.352 0.000 2.861 273 T HA 0.606 4.956 4.350 -0.000 0.000 0.287 273 T C -0.752 174.114 174.700 0.277 0.000 1.003 273 T CA -0.815 61.447 62.100 0.270 0.000 0.977 273 T CB 0.861 69.794 68.868 0.108 0.000 0.996 273 T HN 0.365 nan 8.240 nan 0.000 0.448 274 L N 2.747 124.126 121.223 0.260 0.000 2.325 274 L HA 0.557 4.897 4.340 -0.000 0.000 0.281 274 L C 0.735 177.771 176.870 0.275 0.000 1.004 274 L CA -0.976 54.005 54.840 0.235 0.000 0.823 274 L CB 1.678 43.925 42.059 0.313 0.000 1.236 274 L HN 0.644 nan 8.230 nan 0.000 0.415 275 T N -0.446 114.212 114.554 0.173 0.000 2.909 275 T HA 0.124 4.474 4.350 -0.000 0.000 0.289 275 T C 1.428 176.143 174.700 0.025 0.000 1.005 275 T CA 0.062 62.241 62.100 0.131 0.000 1.084 275 T CB 1.444 70.333 68.868 0.035 0.000 0.975 275 T HN 0.803 nan 8.240 nan 0.000 0.509 276 S N 3.845 119.437 115.700 -0.181 0.000 2.434 276 S HA -0.321 4.149 4.470 -0.000 0.000 0.250 276 S C 2.405 176.663 174.600 -0.571 0.000 1.102 276 S CA 1.919 59.625 58.200 -0.824 0.000 1.104 276 S CB -1.494 61.424 63.200 -0.471 0.000 0.957 276 S HN 1.253 nan 8.310 nan 0.000 0.456 277 A N 1.648 124.315 122.820 -0.255 0.000 2.032 277 A HA -0.153 4.167 4.320 -0.000 0.000 0.221 277 A C 1.812 179.308 177.584 -0.145 0.000 1.165 277 A CA 1.973 53.914 52.037 -0.160 0.000 0.645 277 A CB -0.944 18.018 19.000 -0.063 0.000 0.807 277 A HN 0.704 nan 8.150 nan 0.000 0.453 278 D N -2.618 117.718 120.400 -0.106 0.000 2.305 278 D HA 0.040 4.680 4.640 -0.000 0.000 0.206 278 D C 1.112 177.414 176.300 0.003 0.000 0.974 278 D CA 1.130 55.111 54.000 -0.033 0.000 0.871 278 D CB -0.012 40.804 40.800 0.027 0.000 0.947 278 D HN 0.841 nan 8.370 nan 0.000 0.516 279 Y N -1.783 118.466 120.300 -0.085 0.000 2.612 279 Y HA 0.523 5.073 4.550 -0.000 0.000 0.250 279 Y C -0.469 175.333 175.900 -0.164 0.000 1.175 279 Y CA -0.591 57.452 58.100 -0.095 0.000 1.205 279 Y CB 0.091 38.566 38.460 0.026 0.000 1.201 279 Y HN -0.319 nan 8.280 nan 0.000 0.532 280 V N 2.038 121.738 119.914 -0.358 0.000 2.487 280 V HA 0.253 4.373 4.120 -0.000 0.000 0.298 280 V C -0.816 175.131 176.094 -0.245 0.000 1.028 280 V CA -0.840 61.296 62.300 -0.274 0.000 0.860 280 V CB 1.232 32.856 31.823 -0.331 0.000 0.991 280 V HN 0.212 nan 8.190 nan 0.000 0.427 281 F N 3.925 123.888 119.950 0.022 0.000 2.651 281 F HA 0.222 4.749 4.527 -0.000 0.000 0.347 281 F C 1.286 177.072 175.800 -0.023 0.000 1.284 281 F CA -0.119 57.899 58.000 0.030 0.000 1.175 281 F CB 0.386 39.434 39.000 0.080 0.000 1.542 281 F HN 0.456 nan 8.300 nan 0.000 0.661 282 Q N 3.450 123.283 119.800 0.054 0.000 2.641 282 Q HA -0.009 4.331 4.340 -0.000 0.000 0.225 282 Q C 1.055 177.099 176.000 0.073 0.000 1.309 282 Q CA 0.111 55.882 55.803 -0.053 0.000 0.935 282 Q CB 0.253 28.834 28.738 -0.260 0.000 1.557 282 Q HN 0.631 nan 8.270 nan 0.000 0.563 283 E N 0.419 120.672 120.200 0.088 0.000 2.204 283 E HA -0.080 4.269 4.350 -0.000 0.000 0.194 283 E C 0.692 177.364 176.600 0.120 0.000 0.989 283 E CA 0.666 57.124 56.400 0.096 0.000 0.824 283 E CB 0.340 30.080 29.700 0.067 0.000 0.756 283 E HN 0.552 nan 8.360 nan 0.000 0.477 284 S N -1.707 114.071 115.700 0.130 0.000 2.611 284 S HA 0.351 4.820 4.470 -0.000 0.000 0.268 284 S C -0.592 174.156 174.600 0.247 0.000 1.156 284 S CA -0.847 57.490 58.200 0.229 0.000 0.817 284 S CB 0.097 63.378 63.200 0.135 0.000 1.122 284 S HN 0.105 nan 8.310 nan 0.000 0.466 285 Y N 0.569 120.877 120.300 0.013 0.000 2.636 285 Y HA 0.437 4.987 4.550 -0.000 0.000 0.260 285 Y C 1.408 177.314 175.900 0.009 0.000 1.177 285 Y CA -0.422 57.683 58.100 0.008 0.000 1.209 285 Y CB 0.808 39.269 38.460 0.002 0.000 1.166 285 Y HN 0.737 nan 8.280 nan 0.000 0.531 286 S N 0.645 116.434 115.700 0.148 0.000 2.579 286 S HA -0.014 4.456 4.470 -0.000 0.000 0.275 286 S C 1.331 175.966 174.600 0.059 0.000 1.345 286 S CA 0.176 58.428 58.200 0.088 0.000 1.031 286 S CB 0.685 63.926 63.200 0.067 0.000 0.892 286 S HN 0.449 nan 8.310 nan 0.000 0.529 287 S N 2.713 118.441 115.700 0.048 0.000 2.575 287 S HA 0.213 4.683 4.470 -0.000 0.000 0.215 287 S C 0.699 175.316 174.600 0.029 0.000 0.966 287 S CA -0.432 57.789 58.200 0.034 0.000 0.911 287 S CB -0.002 63.217 63.200 0.032 0.000 0.780 287 S HN 0.723 nan 8.310 nan 0.000 0.514 288 K N 1.069 121.488 120.400 0.031 0.000 2.358 288 K HA 0.385 4.705 4.320 -0.000 0.000 0.200 288 K C -0.048 176.569 176.600 0.028 0.000 1.030 288 K CA 0.093 56.397 56.287 0.027 0.000 1.097 288 K CB 0.466 32.981 32.500 0.026 0.000 0.862 288 K HN 0.344 nan 8.250 nan 0.000 0.534 289 K N 0.709 121.127 120.400 0.030 0.000 2.395 289 K HA 0.462 4.782 4.320 -0.000 0.000 0.247 289 K C -0.978 175.638 176.600 0.027 0.000 0.973 289 K CA -1.029 55.277 56.287 0.030 0.000 0.828 289 K CB 1.672 34.193 32.500 0.035 0.000 1.272 289 K HN -0.221 nan 8.250 nan 0.000 0.439 290 L N 0.887 122.128 121.223 0.030 0.000 2.334 290 L HA 0.470 4.809 4.340 -0.000 0.000 0.272 290 L C -0.729 176.164 176.870 0.038 0.000 1.020 290 L CA -0.497 54.362 54.840 0.033 0.000 0.812 290 L CB 1.554 43.637 42.059 0.040 0.000 1.264 290 L HN 0.680 nan 8.230 nan 0.000 0.439 291 c N 0.440 119.064 118.600 0.041 0.000 2.547 291 c HA 0.647 5.217 4.570 -0.000 0.000 0.313 291 c C 0.354 174.507 174.090 0.104 0.000 1.191 291 c CA -0.663 55.702 56.329 0.060 0.000 1.474 291 c CB 1.752 44.268 42.510 0.010 0.000 2.081 291 c HN 0.860 nan 8.230 nan 0.000 0.476 292 T N 3.607 118.262 114.554 0.169 0.000 2.882 292 T HA 0.467 4.816 4.350 -0.000 0.000 0.287 292 T C -0.101 174.791 174.700 0.320 0.000 1.014 292 T CA -0.219 62.019 62.100 0.229 0.000 1.049 292 T CB 0.438 69.450 68.868 0.240 0.000 1.001 292 T HN 0.398 nan 8.240 nan 0.000 0.525 293 L N 1.063 122.447 121.223 0.270 0.000 2.344 293 L HA 0.580 4.920 4.340 -0.000 0.000 0.272 293 L C 0.832 177.912 176.870 0.351 0.000 1.035 293 L CA -1.102 53.882 54.840 0.240 0.000 0.807 293 L CB 1.169 43.326 42.059 0.163 0.000 1.237 293 L HN 0.746 nan 8.230 nan 0.000 0.442 294 A N 4.240 127.209 122.820 0.248 0.000 2.734 294 A HA 0.511 4.831 4.320 -0.000 0.000 0.279 294 A C 0.075 177.953 177.584 0.489 0.000 1.386 294 A CA 0.038 52.345 52.037 0.450 0.000 0.987 294 A CB -0.755 18.234 19.000 -0.018 0.000 1.041 294 A HN 0.538 nan 8.150 nan 0.000 0.569 295 I N -0.278 120.483 120.570 0.318 0.000 2.569 295 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 295 I C -1.097 175.062 176.117 0.069 0.000 1.088 295 I CA -0.675 60.786 61.300 0.269 0.000 1.047 295 I CB 2.168 40.258 38.000 0.151 0.000 1.237 295 I HN 0.290 nan 8.210 nan 0.000 0.421 296 H N 3.066 122.179 119.070 0.072 0.000 2.895 296 H HA 0.687 5.243 4.556 -0.000 0.000 0.373 296 H C -0.341 175.028 175.328 0.069 0.000 1.174 296 H CA -0.578 55.496 56.048 0.044 0.000 1.144 296 H CB 2.002 31.733 29.762 -0.053 0.000 1.793 296 H HN 0.679 nan 8.280 nan 0.000 0.551 297 A N 2.242 125.164 122.820 0.170 0.000 2.401 297 A HA 0.509 4.829 4.320 -0.000 0.000 0.259 297 A C -0.083 177.562 177.584 0.100 0.000 1.103 297 A CA -0.268 51.818 52.037 0.081 0.000 0.789 297 A CB -0.079 18.976 19.000 0.092 0.000 1.035 297 A HN 0.779 nan 8.150 nan 0.000 0.491 298 M N 3.370 122.993 119.600 0.039 0.000 2.483 298 M HA 0.157 4.637 4.480 -0.000 0.000 0.251 298 M C -1.625 174.686 176.300 0.017 0.000 1.157 298 M CA -0.386 54.950 55.300 0.060 0.000 0.837 298 M CB 0.607 33.272 32.600 0.108 0.000 2.535 298 M HN 0.684 nan 8.290 nan 0.000 0.374 299 D N 4.308 124.711 120.400 0.004 0.000 2.479 299 D HA 0.120 4.759 4.640 -0.000 0.000 0.257 299 D C -0.069 176.240 176.300 0.015 0.000 1.230 299 D CA 0.862 54.856 54.000 -0.009 0.000 0.912 299 D CB 0.758 41.556 40.800 -0.003 0.000 1.130 299 D HN 0.570 nan 8.370 nan 0.000 0.515 300 I N 4.582 125.159 120.570 0.013 0.000 2.428 300 I HA 0.199 4.369 4.170 -0.000 0.000 0.296 300 I C -1.855 174.278 176.117 0.027 0.000 0.985 300 I CA -1.996 59.324 61.300 0.033 0.000 1.260 300 I CB 1.787 39.815 38.000 0.046 0.000 1.389 300 I HN 0.076 nan 8.210 nan 0.000 0.484 301 P HA 0.341 nan 4.420 nan 0.000 0.276 301 P C -2.738 174.576 177.300 0.023 0.000 1.244 301 P CA -1.764 61.350 63.100 0.024 0.000 0.801 301 P CB 0.419 32.133 31.700 0.023 0.000 1.006 302 P HA 0.155 nan 4.420 nan 0.000 0.274 302 P C -1.333 175.975 177.300 0.014 0.000 1.256 302 P CA -0.956 62.154 63.100 0.016 0.000 0.795 302 P CB -0.642 31.065 31.700 0.012 0.000 1.038 303 P HA -0.043 nan 4.420 nan 0.000 0.231 303 P C 0.857 178.167 177.300 0.018 0.000 1.168 303 P CA 1.108 64.215 63.100 0.011 0.000 0.779 303 P CB -0.178 31.524 31.700 0.003 0.000 0.844 304 T N -0.697 113.872 114.554 0.026 0.000 2.788 304 T HA 0.029 4.378 4.350 -0.000 0.000 0.268 304 T C 1.289 176.016 174.700 0.046 0.000 1.044 304 T CA 1.585 63.709 62.100 0.040 0.000 1.139 304 T CB -0.470 68.430 68.868 0.053 0.000 0.867 304 T HN 0.275 nan 8.240 nan 0.000 0.454 305 G N 1.350 110.174 108.800 0.039 0.000 3.016 305 G HA2 0.594 4.553 3.960 -0.000 0.000 0.270 305 G HA3 0.594 4.553 3.960 -0.000 0.000 0.270 305 G C -2.941 171.975 174.900 0.026 0.000 1.352 305 G CA -1.458 43.665 45.100 0.038 0.000 1.060 305 G HN -0.002 nan 8.290 nan 0.000 0.538 306 P HA 0.326 nan 4.420 nan 0.000 0.279 306 P C -0.498 176.818 177.300 0.027 0.000 1.239 306 P CA 0.162 63.269 63.100 0.012 0.000 0.789 306 P CB 1.554 33.248 31.700 -0.011 0.000 0.933 307 T N -0.008 114.567 114.554 0.034 0.000 2.821 307 T HA 0.446 4.796 4.350 -0.000 0.000 0.306 307 T C -1.130 173.629 174.700 0.098 0.000 1.313 307 T CA -0.737 61.420 62.100 0.095 0.000 1.012 307 T CB 0.432 69.374 68.868 0.125 0.000 1.298 307 T HN 0.187 nan 8.240 nan 0.000 0.502 308 W N 0.994 122.321 121.300 0.044 0.000 2.126 308 W HA 0.594 5.254 4.660 -0.000 0.000 0.346 308 W C 0.488 177.022 176.519 0.026 0.000 1.279 308 W CA 0.089 57.463 57.345 0.048 0.000 1.259 308 W CB 0.589 30.081 29.460 0.053 0.000 1.133 308 W HN 0.985 nan 8.180 nan 0.000 0.592 309 A N 3.029 126.023 122.820 0.289 0.000 2.410 309 A HA 0.558 4.878 4.320 -0.000 0.000 0.289 309 A C -1.279 176.376 177.584 0.119 0.000 1.200 309 A CA -0.769 51.368 52.037 0.167 0.000 0.751 309 A CB 0.084 19.175 19.000 0.152 0.000 1.161 309 A HN 0.602 nan 8.150 nan 0.000 0.459 310 L N 3.691 124.891 121.223 -0.038 0.000 2.363 310 L HA 0.422 4.762 4.340 -0.000 0.000 0.286 310 L C 1.147 178.009 176.870 -0.013 0.000 1.106 310 L CA -0.089 54.636 54.840 -0.193 0.000 0.859 310 L CB 0.503 42.123 42.059 -0.731 0.000 1.223 310 L HN 0.821 nan 8.230 nan 0.000 0.446 311 G N 1.309 110.174 108.800 0.107 0.000 2.736 311 G HA2 0.441 4.401 3.960 -0.000 0.000 0.229 311 G HA3 0.441 4.401 3.960 -0.000 0.000 0.229 311 G C 1.013 176.009 174.900 0.160 0.000 1.380 311 G CA 0.130 45.304 45.100 0.124 0.000 1.040 311 G HN 0.594 nan 8.290 nan 0.000 0.568 312 A N -1.145 121.764 122.820 0.148 0.000 2.009 312 A HA -0.128 4.192 4.320 -0.000 0.000 0.222 312 A C 2.404 180.085 177.584 0.163 0.000 1.175 312 A CA 2.935 55.077 52.037 0.176 0.000 0.651 312 A CB -1.227 17.778 19.000 0.008 0.000 0.815 312 A HN 0.553 nan 8.150 nan 0.000 0.459 313 T N -1.226 113.439 114.554 0.184 0.000 2.708 313 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 313 T C 1.596 176.389 174.700 0.154 0.000 1.037 313 T CA 1.513 63.723 62.100 0.182 0.000 1.146 313 T CB -0.397 68.622 68.868 0.252 0.000 0.865 313 T HN 0.484 nan 8.240 nan 0.000 0.435 314 F N 1.786 121.760 119.950 0.041 0.000 2.051 314 F HA -0.061 4.465 4.527 -0.000 0.000 0.296 314 F C 2.095 177.928 175.800 0.055 0.000 1.122 314 F CA 1.165 59.169 58.000 0.007 0.000 1.201 314 F CB -0.488 38.436 39.000 -0.126 0.000 0.978 314 F HN 0.050 nan 8.300 nan 0.000 0.472 315 I N -0.034 120.673 120.570 0.228 0.000 2.236 315 I HA -0.371 3.799 4.170 -0.000 0.000 0.249 315 I C 2.511 178.627 176.117 -0.000 0.000 1.102 315 I CA 1.562 62.914 61.300 0.087 0.000 1.365 315 I CB -0.650 37.250 38.000 -0.166 0.000 1.051 315 I HN 0.136 nan 8.210 nan 0.000 0.420 316 R N 0.953 121.461 120.500 0.013 0.000 2.127 316 R HA -0.227 4.113 4.340 -0.000 0.000 0.238 316 R C 2.228 178.487 176.300 -0.069 0.000 1.134 316 R CA 1.565 57.669 56.100 0.007 0.000 0.975 316 R CB -0.052 30.267 30.300 0.032 0.000 0.865 316 R HN 0.125 nan 8.270 nan 0.000 0.447 317 K N -0.900 119.358 120.400 -0.238 0.000 2.128 317 K HA 0.058 4.378 4.320 -0.000 0.000 0.202 317 K C -0.508 175.609 176.600 -0.805 0.000 1.050 317 K CA 0.934 56.881 56.287 -0.565 0.000 0.966 317 K CB 0.374 32.392 32.500 -0.803 0.000 0.759 317 K HN -0.049 nan 8.250 nan 0.000 0.454 318 F N 0.561 120.399 119.950 -0.187 0.000 2.467 318 F HA 0.250 4.777 4.527 -0.000 0.000 0.336 318 F C -0.574 175.353 175.800 0.212 0.000 1.123 318 F CA -1.449 56.550 58.000 -0.003 0.000 0.964 318 F CB 0.905 39.794 39.000 -0.185 0.000 1.136 318 F HN -0.134 nan 8.300 nan 0.000 0.447 319 Y N 2.897 123.378 120.300 0.302 0.000 2.496 319 Y HA 0.291 4.841 4.550 -0.000 0.000 0.334 319 Y C 0.061 176.115 175.900 0.257 0.000 1.080 319 Y CA -0.056 58.206 58.100 0.271 0.000 1.355 319 Y CB 0.346 38.958 38.460 0.253 0.000 1.193 319 Y HN 0.589 nan 8.280 nan 0.000 0.523 320 T N 7.183 121.740 114.554 0.004 0.000 2.824 320 T HA 0.240 4.590 4.350 -0.000 0.000 0.280 320 T C -0.919 173.546 174.700 -0.391 0.000 0.995 320 T CA -0.823 61.153 62.100 -0.207 0.000 1.009 320 T CB 1.051 69.750 68.868 -0.282 0.000 0.955 320 T HN 0.683 nan 8.240 nan 0.000 0.452 321 E N 2.180 121.985 120.200 -0.658 0.000 2.187 321 E HA 0.392 4.742 4.350 -0.000 0.000 0.268 321 E C -1.371 174.696 176.600 -0.889 0.000 0.896 321 E CA -0.715 55.304 56.400 -0.634 0.000 0.766 321 E CB 0.727 29.906 29.700 -0.869 0.000 1.142 321 E HN 0.413 nan 8.360 nan 0.000 0.408 322 F N 3.274 122.660 119.950 -0.941 0.000 2.313 322 F HA 0.173 4.700 4.527 -0.000 0.000 0.369 322 F C 0.286 175.600 175.800 -0.811 0.000 1.109 322 F CA -0.758 56.468 58.000 -1.289 0.000 1.132 322 F CB 0.904 38.431 39.000 -2.454 0.000 1.291 322 F HN 0.355 nan 8.300 nan 0.000 0.496 323 D N 3.500 123.772 120.400 -0.215 0.000 2.374 323 D HA 0.113 4.752 4.640 -0.000 0.000 0.240 323 D C 1.303 177.790 176.300 0.312 0.000 1.229 323 D CA 0.090 54.112 54.000 0.037 0.000 0.895 323 D CB 0.607 41.406 40.800 -0.001 0.000 1.046 323 D HN 0.292 nan 8.370 nan 0.000 0.498 324 R N 2.983 123.695 120.500 0.353 0.000 2.093 324 R HA -0.050 4.289 4.340 -0.000 0.000 0.224 324 R C 1.819 178.286 176.300 0.278 0.000 1.101 324 R CA 0.555 56.920 56.100 0.442 0.000 0.979 324 R CB -0.359 30.256 30.300 0.525 0.000 0.877 324 R HN 0.348 nan 8.270 nan 0.000 0.441 325 R N 1.541 122.156 120.500 0.192 0.000 2.094 325 R HA -0.099 4.241 4.340 -0.000 0.000 0.239 325 R C 0.586 176.928 176.300 0.070 0.000 1.137 325 R CA 2.168 58.333 56.100 0.110 0.000 0.943 325 R CB -0.567 29.771 30.300 0.065 0.000 0.850 325 R HN 0.311 nan 8.270 nan 0.000 0.433 326 N N 0.138 118.863 118.700 0.043 0.000 2.321 326 N HA 0.155 4.895 4.740 -0.000 0.000 0.242 326 N C -0.997 174.532 175.510 0.030 0.000 1.141 326 N CA 0.004 53.056 53.050 0.004 0.000 0.864 326 N CB 0.066 38.511 38.487 -0.071 0.000 1.100 326 N HN 0.308 nan 8.380 nan 0.000 0.510 327 N N 2.194 120.947 118.700 0.089 0.000 2.700 327 N HA -0.248 4.492 4.740 -0.000 0.000 0.265 327 N C -0.818 174.750 175.510 0.096 0.000 0.975 327 N CA 0.539 53.641 53.050 0.087 0.000 0.800 327 N CB -0.537 37.933 38.487 -0.028 0.000 0.908 327 N HN 0.540 nan 8.380 nan 0.000 0.551 328 R N -0.368 120.224 120.500 0.153 0.000 2.799 328 R HA 0.712 5.052 4.340 -0.000 0.000 0.270 328 R C -1.344 175.020 176.300 0.106 0.000 1.010 328 R CA -0.858 55.313 56.100 0.118 0.000 0.916 328 R CB 1.459 31.796 30.300 0.061 0.000 1.228 328 R HN 0.007 nan 8.270 nan 0.000 0.469 329 I N 0.823 121.370 120.570 -0.039 0.000 2.465 329 I HA 0.461 4.631 4.170 -0.000 0.000 0.291 329 I C 0.142 175.919 176.117 -0.565 0.000 1.014 329 I CA -0.964 60.068 61.300 -0.446 0.000 1.093 329 I CB 2.316 39.920 38.000 -0.660 0.000 1.267 329 I HN 0.882 nan 8.210 nan 0.000 0.431 330 G N 4.633 112.902 108.800 -0.884 0.000 2.471 330 G HA2 0.792 4.752 3.960 -0.000 0.000 0.332 330 G HA3 0.792 4.752 3.960 -0.000 0.000 0.332 330 G C -1.316 172.981 174.900 -1.004 0.000 1.176 330 G CA -0.328 44.066 45.100 -1.176 0.000 0.949 330 G HN 0.418 nan 8.290 nan 0.000 0.488 331 F N -0.725 119.136 119.950 -0.148 0.000 2.643 331 F HA 0.743 5.270 4.527 -0.000 0.000 0.314 331 F C 0.192 176.195 175.800 0.337 0.000 1.096 331 F CA -0.533 57.522 58.000 0.092 0.000 0.953 331 F CB 2.875 41.795 39.000 -0.134 0.000 1.345 331 F HN 0.793 nan 8.300 nan 0.000 0.468 332 A N 1.811 124.989 122.820 0.596 0.000 2.585 332 A HA 0.439 4.758 4.320 -0.000 0.000 0.299 332 A C -1.928 175.913 177.584 0.428 0.000 1.047 332 A CA -0.701 51.548 52.037 0.354 0.000 0.723 332 A CB 1.140 20.055 19.000 -0.142 0.000 1.275 332 A HN 0.696 nan 8.150 nan 0.000 0.408 333 L N 2.364 123.788 121.223 0.335 0.000 2.667 333 L HA 0.276 4.616 4.340 -0.000 0.000 0.278 333 L C 1.009 177.961 176.870 0.136 0.000 1.217 333 L CA 1.145 56.077 54.840 0.154 0.000 0.935 333 L CB -0.119 41.982 42.059 0.070 0.000 1.193 333 L HN 1.119 nan 8.230 nan 0.000 0.493 334 A N 7.448 130.326 122.820 0.096 0.000 2.386 334 A HA 0.550 4.870 4.320 -0.000 0.000 0.246 334 A C 0.407 178.073 177.584 0.137 0.000 1.089 334 A CA -0.033 52.141 52.037 0.229 0.000 0.790 334 A CB 0.496 19.652 19.000 0.261 0.000 1.042 334 A HN 0.947 nan 8.150 nan 0.000 0.497 335 R N 0.000 120.599 120.500 0.164 0.000 2.786 335 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 335 R CA 0.000 56.144 56.100 0.074 0.000 0.921 335 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 335 R HN 0.000 nan 8.270 nan 0.000 0.535