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 2g1r_1_A 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 0.000 174.600 174.600 0.000 0.000 1.055 3 S CA 0.000 58.212 58.200 0.020 0.000 1.107 3 S CB 0.000 63.207 63.200 0.012 0.000 0.593 4 S N 0.822 116.518 115.700 -0.007 0.000 2.537 4 S HA 0.890 5.360 4.470 0.000 0.000 0.301 4 S C -0.768 173.793 174.600 -0.065 0.000 1.092 4 S CA -0.758 57.422 58.200 -0.034 0.000 1.048 4 S CB 1.466 64.675 63.200 0.015 0.000 1.053 4 S HN 0.581 nan 8.310 nan 0.000 0.501 5 V N 3.570 123.401 119.914 -0.138 0.000 2.487 5 V HA 0.393 4.513 4.120 0.000 0.000 0.298 5 V C -0.204 175.833 176.094 -0.094 0.000 1.028 5 V CA -0.948 61.272 62.300 -0.133 0.000 0.860 5 V CB 1.418 33.077 31.823 -0.273 0.000 0.991 5 V HN 0.849 nan 8.190 nan 0.000 0.427 6 I N 5.624 126.182 120.570 -0.021 0.000 2.588 6 I HA 0.259 4.429 4.170 0.000 0.000 0.283 6 I C -0.005 176.116 176.117 0.008 0.000 1.119 6 I CA 0.352 61.656 61.300 0.007 0.000 1.419 6 I CB 0.630 38.645 38.000 0.026 0.000 1.394 6 I HN 0.418 nan 8.210 nan 0.000 0.562 7 L N 5.267 126.495 121.223 0.008 0.000 2.342 7 L HA 0.472 4.812 4.340 0.000 0.000 0.271 7 L C 0.211 177.014 176.870 -0.111 0.000 1.008 7 L CA -0.617 54.216 54.840 -0.012 0.000 0.818 7 L CB 2.046 44.152 42.059 0.078 0.000 1.296 7 L HN 0.501 nan 8.230 nan 0.000 0.427 8 T N 1.198 115.547 114.554 -0.343 0.000 2.829 8 T HA 0.196 4.546 4.350 0.000 0.000 0.282 8 T C -0.304 174.041 174.700 -0.591 0.000 0.990 8 T CA -0.406 61.421 62.100 -0.455 0.000 1.028 8 T CB 0.908 69.410 68.868 -0.609 0.000 0.951 8 T HN 0.566 nan 8.240 nan 0.000 0.460 9 N N 2.070 120.515 118.700 -0.426 0.000 2.437 9 N HA 0.279 5.019 4.740 0.000 0.000 0.259 9 N C -1.526 173.794 175.510 -0.317 0.000 0.983 9 N CA -0.559 52.117 53.050 -0.624 0.000 0.937 9 N CB 0.595 38.760 38.487 -0.537 0.000 1.122 9 N HN 0.551 nan 8.380 nan 0.000 0.499 10 Y N 5.697 125.760 120.300 -0.396 0.000 2.402 10 Y HA 0.279 4.829 4.550 -0.000 0.000 0.332 10 Y C 0.268 176.097 175.900 -0.119 0.000 0.960 10 Y CA -0.492 57.528 58.100 -0.133 0.000 1.228 10 Y CB 0.448 38.949 38.460 0.069 0.000 1.120 10 Y HN 0.735 nan 8.280 nan 0.000 0.491 11 M N 4.539 123.839 119.600 -0.500 0.000 2.612 11 M HA -0.366 4.114 4.480 0.000 0.000 0.194 11 M C 0.084 176.332 176.300 -0.086 0.000 0.530 11 M CA 1.489 56.577 55.300 -0.353 0.000 0.548 11 M CB -1.092 31.180 32.600 -0.547 0.000 2.013 11 M HN 0.775 nan 8.290 nan 0.000 0.711 12 D N -1.819 118.496 120.400 -0.142 0.000 3.077 12 D HA -0.184 4.456 4.640 0.000 0.000 0.217 12 D C 1.067 177.424 176.300 0.095 0.000 1.162 12 D CA 1.974 55.969 54.000 -0.007 0.000 0.943 12 D CB -0.971 39.902 40.800 0.122 0.000 1.122 12 D HN 0.845 nan 8.370 nan 0.000 0.413 13 T N -4.777 109.769 114.554 -0.013 0.000 2.958 13 T HA 0.225 4.575 4.350 0.000 0.000 0.256 13 T C 0.625 175.346 174.700 0.034 0.000 0.983 13 T CA -0.222 61.881 62.100 0.005 0.000 0.924 13 T CB 0.677 69.549 68.868 0.006 0.000 1.136 13 T HN 0.085 nan 8.240 nan 0.000 0.506 14 Q N 0.530 120.328 119.800 -0.003 0.000 2.310 14 Q HA 0.522 4.862 4.340 0.000 0.000 0.270 14 Q C -2.023 173.880 176.000 -0.162 0.000 1.025 14 Q CA -0.729 55.153 55.803 0.130 0.000 0.772 14 Q CB 2.097 31.105 28.738 0.449 0.000 1.253 14 Q HN 0.423 nan 8.270 nan 0.000 0.450 15 Y N 2.519 122.759 120.300 -0.101 0.000 2.326 15 Y HA 0.419 4.969 4.550 -0.000 0.000 0.331 15 Y C -0.847 175.041 175.900 -0.020 0.000 0.962 15 Y CA -0.920 57.022 58.100 -0.262 0.000 1.167 15 Y CB 0.997 39.034 38.460 -0.704 0.000 1.148 15 Y HN 0.487 nan 8.280 nan 0.000 0.463 16 Y N 0.083 120.455 120.300 0.121 0.000 2.588 16 Y HA 1.002 5.552 4.550 0.000 0.000 0.343 16 Y C -0.312 175.698 175.900 0.183 0.000 1.065 16 Y CA -1.787 56.391 58.100 0.129 0.000 1.038 16 Y CB 1.513 40.019 38.460 0.077 0.000 1.297 16 Y HN 0.641 nan 8.280 nan 0.000 0.467 17 G N 0.389 109.457 108.800 0.446 0.000 2.818 17 G HA2 0.535 4.495 3.960 0.000 0.000 0.286 17 G HA3 0.535 4.495 3.960 0.000 0.000 0.286 17 G C -1.726 173.372 174.900 0.330 0.000 1.364 17 G CA -1.131 44.194 45.100 0.375 0.000 0.938 17 G HN 0.677 nan 8.290 nan 0.000 0.490 18 E N -0.717 119.628 120.200 0.241 0.000 2.283 18 E HA 0.554 4.904 4.350 0.000 0.000 0.271 18 E C -0.483 176.217 176.600 0.167 0.000 1.031 18 E CA -0.368 56.137 56.400 0.175 0.000 0.868 18 E CB 1.892 31.664 29.700 0.121 0.000 1.094 18 E HN 0.499 nan 8.360 nan 0.000 0.401 19 I N -1.969 118.677 120.570 0.127 0.000 2.827 19 I HA 0.647 4.817 4.170 0.000 0.000 0.298 19 I C -0.435 175.744 176.117 0.103 0.000 1.235 19 I CA -1.050 60.310 61.300 0.099 0.000 1.021 19 I CB 2.221 40.244 38.000 0.039 0.000 1.259 19 I HN 0.491 nan 8.210 nan 0.000 0.427 20 G N 5.486 114.331 108.800 0.075 0.000 2.372 20 G HA2 0.745 4.705 3.960 0.000 0.000 0.323 20 G HA3 0.745 4.705 3.960 0.000 0.000 0.323 20 G C -0.961 173.985 174.900 0.075 0.000 1.152 20 G CA -0.711 44.442 45.100 0.089 0.000 0.906 20 G HN 0.609 nan 8.290 nan 0.000 0.460 21 I N 1.732 122.391 120.570 0.149 0.000 2.465 21 I HA 0.666 4.836 4.170 0.000 0.000 0.291 21 I C 0.691 176.979 176.117 0.285 0.000 1.014 21 I CA -0.332 61.018 61.300 0.084 0.000 1.093 21 I CB 1.807 39.718 38.000 -0.148 0.000 1.267 21 I HN 0.979 nan 8.210 nan 0.000 0.431 22 G N 4.154 113.102 108.800 0.247 0.000 2.757 22 G HA2 -0.133 3.827 3.960 0.000 0.000 0.638 22 G HA3 -0.133 3.827 3.960 0.000 0.000 0.638 22 G C -0.613 174.403 174.900 0.194 0.000 1.344 22 G CA -0.829 44.467 45.100 0.325 0.000 0.855 22 G HN 0.598 nan 8.290 nan 0.000 0.537 23 T N 3.140 117.796 114.554 0.170 0.000 2.906 23 T HA 0.637 4.987 4.350 0.000 0.000 0.302 23 T C -2.501 172.247 174.700 0.081 0.000 1.002 23 T CA -0.497 61.668 62.100 0.109 0.000 0.988 23 T CB 2.291 71.220 68.868 0.101 0.000 0.972 23 T HN 0.563 nan 8.240 nan 0.000 0.447 24 P HA 0.313 nan 4.420 nan 0.000 0.272 24 P C -2.710 174.630 177.300 0.066 0.000 1.240 24 P CA -1.693 61.435 63.100 0.048 0.000 0.791 24 P CB -0.439 31.275 31.700 0.023 0.000 0.978 25 P HA 0.082 nan 4.420 nan 0.000 0.267 25 P C -0.713 176.622 177.300 0.058 0.000 1.209 25 P CA 0.513 63.660 63.100 0.078 0.000 0.763 25 P CB 0.168 31.899 31.700 0.053 0.000 0.816 26 Q N 1.228 121.098 119.800 0.117 0.000 2.347 26 Q HA 0.316 4.656 4.340 0.000 0.000 0.262 26 Q C 0.173 176.126 176.000 -0.079 0.000 0.980 26 Q CA -0.505 55.314 55.803 0.026 0.000 0.867 26 Q CB 1.479 30.326 28.738 0.181 0.000 1.242 26 Q HN 0.319 nan 8.270 nan 0.000 0.453 27 T N 2.094 116.488 114.554 -0.267 0.000 2.897 27 T HA 0.523 4.873 4.350 0.000 0.000 0.294 27 T C -0.966 173.357 174.700 -0.628 0.000 1.004 27 T CA -0.004 61.940 62.100 -0.261 0.000 1.106 27 T CB 0.198 68.981 68.868 -0.142 0.000 0.949 27 T HN 0.331 nan 8.240 nan 0.000 0.520 28 F N 2.252 122.195 119.950 -0.011 0.000 2.591 28 F HA 0.470 4.997 4.527 0.000 0.000 0.309 28 F C 0.241 176.021 175.800 -0.034 0.000 1.098 28 F CA -1.146 56.832 58.000 -0.037 0.000 0.937 28 F CB 2.157 41.102 39.000 -0.091 0.000 1.250 28 F HN 0.373 nan 8.300 nan 0.000 0.447 29 K N 2.830 123.312 120.400 0.137 0.000 2.211 29 K HA 0.711 5.031 4.320 0.000 0.000 0.275 29 K C -1.011 175.608 176.600 0.033 0.000 1.024 29 K CA -0.694 55.651 56.287 0.097 0.000 0.887 29 K CB 1.790 34.252 32.500 -0.062 0.000 1.084 29 K HN 0.485 nan 8.250 nan 0.000 0.463 30 V N -0.571 119.339 119.914 -0.005 0.000 3.007 30 V HA 0.502 4.622 4.120 0.000 0.000 0.311 30 V C -0.458 175.450 176.094 -0.311 0.000 1.120 30 V CA -1.130 61.013 62.300 -0.262 0.000 0.980 30 V CB 1.821 33.349 31.823 -0.492 0.000 1.033 30 V HN 0.350 nan 8.190 nan 0.000 0.429 31 V N 2.894 122.510 119.914 -0.496 0.000 2.509 31 V HA 0.459 4.579 4.120 0.000 0.000 0.284 31 V C -0.436 175.425 176.094 -0.389 0.000 1.047 31 V CA -0.043 62.048 62.300 -0.349 0.000 0.952 31 V CB 1.116 32.597 31.823 -0.569 0.000 0.988 31 V HN 0.729 nan 8.190 nan 0.000 0.469 32 F N 2.891 122.864 119.950 0.039 0.000 2.350 32 F HA 0.351 4.878 4.527 0.000 0.000 0.365 32 F C 0.336 176.176 175.800 0.068 0.000 1.122 32 F CA -0.571 57.478 58.000 0.081 0.000 1.139 32 F CB 0.801 39.909 39.000 0.179 0.000 1.220 32 F HN 0.444 nan 8.300 nan 0.000 0.499 33 D N 2.131 122.539 120.400 0.014 0.000 2.454 33 D HA 0.115 4.755 4.640 0.000 0.000 0.225 33 D C 1.087 177.339 176.300 -0.080 0.000 1.081 33 D CA -0.337 53.630 54.000 -0.056 0.000 0.864 33 D CB 1.037 41.812 40.800 -0.042 0.000 1.040 33 D HN 0.549 nan 8.370 nan 0.000 0.517 34 T N -0.021 114.391 114.554 -0.237 0.000 3.113 34 T HA 0.050 4.400 4.350 0.000 0.000 0.263 34 T C 1.694 176.455 174.700 0.102 0.000 1.143 34 T CA 0.433 62.404 62.100 -0.214 0.000 1.090 34 T CB 0.084 68.505 68.868 -0.745 0.000 0.922 34 T HN 0.321 nan 8.240 nan 0.000 0.521 35 G N 1.034 109.880 108.800 0.077 0.000 2.880 35 G HA2 0.337 4.297 3.960 0.000 0.000 0.209 35 G HA3 0.337 4.297 3.960 0.000 0.000 0.209 35 G C 0.540 175.556 174.900 0.192 0.000 1.157 35 G CA 0.239 45.431 45.100 0.155 0.000 0.779 35 G HN 0.759 nan 8.290 nan 0.000 0.539 36 S N -1.860 113.956 115.700 0.193 0.000 2.697 36 S HA 0.659 5.129 4.470 0.000 0.000 0.289 36 S C 0.051 174.747 174.600 0.161 0.000 1.149 36 S CA -0.270 58.053 58.200 0.204 0.000 0.850 36 S CB 2.009 65.423 63.200 0.356 0.000 1.151 36 S HN -0.087 nan 8.310 nan 0.000 0.491 37 S N 0.243 116.023 115.700 0.134 0.000 2.780 37 S HA 0.379 4.849 4.470 0.000 0.000 0.248 37 S C -0.483 174.173 174.600 0.093 0.000 1.036 37 S CA -0.441 57.825 58.200 0.110 0.000 1.061 37 S CB -0.331 62.934 63.200 0.109 0.000 1.037 37 S HN 0.692 nan 8.310 nan 0.000 0.584 38 N N 0.661 119.431 118.700 0.116 0.000 2.404 38 N HA 0.615 5.355 4.740 0.000 0.000 0.297 38 N C -1.055 174.532 175.510 0.129 0.000 1.163 38 N CA -0.509 52.611 53.050 0.118 0.000 0.864 38 N CB 1.381 39.944 38.487 0.125 0.000 1.247 38 N HN -0.118 nan 8.380 nan 0.000 0.510 39 V N 1.882 121.857 119.914 0.102 0.000 2.483 39 V HA 0.653 4.773 4.120 0.000 0.000 0.295 39 V C -0.789 175.398 176.094 0.155 0.000 1.035 39 V CA -0.566 61.749 62.300 0.026 0.000 0.896 39 V CB 0.807 32.617 31.823 -0.022 0.000 0.986 39 V HN 0.709 nan 8.190 nan 0.000 0.447 40 W N 4.662 125.907 121.300 -0.091 0.000 3.363 40 W HA 0.781 5.441 4.660 0.000 0.000 0.306 40 W C -1.979 174.412 176.519 -0.215 0.000 1.253 40 W CA -1.068 56.213 57.345 -0.107 0.000 1.195 40 W CB 1.070 30.470 29.460 -0.100 0.000 1.366 40 W HN 0.601 nan 8.180 nan 0.000 0.551 41 V N -1.561 118.383 119.914 0.050 0.000 3.159 41 V HA 0.714 4.834 4.120 0.000 0.000 0.308 41 V C -2.934 173.240 176.094 0.132 0.000 1.190 41 V CA -2.978 59.176 62.300 -0.244 0.000 1.037 41 V CB 1.758 32.980 31.823 -1.002 0.000 1.060 41 V HN 0.317 nan 8.190 nan 0.000 0.437 42 P HA 0.274 nan 4.420 nan 0.000 0.269 42 P C -0.501 176.900 177.300 0.169 0.000 1.209 42 P CA 0.431 63.635 63.100 0.173 0.000 0.776 42 P CB 0.772 32.593 31.700 0.201 0.000 0.876 43 S N 0.882 116.650 115.700 0.114 0.000 2.565 43 S HA 0.257 4.727 4.470 0.000 0.000 0.290 43 S C 1.344 176.048 174.600 0.172 0.000 1.150 43 S CA -0.181 58.118 58.200 0.165 0.000 1.058 43 S CB 0.402 63.645 63.200 0.071 0.000 1.032 43 S HN 0.431 nan 8.310 nan 0.000 0.510 44 S N 3.292 119.102 115.700 0.182 0.000 2.507 44 S HA 0.023 4.493 4.470 0.000 0.000 0.235 44 S C 1.052 175.725 174.600 0.122 0.000 0.988 44 S CA 0.588 58.862 58.200 0.122 0.000 0.944 44 S CB -0.367 62.870 63.200 0.063 0.000 0.762 44 S HN 0.764 nan 8.310 nan 0.000 0.526 45 K N 0.305 120.806 120.400 0.168 0.000 2.444 45 K HA 0.191 4.511 4.320 0.000 0.000 0.193 45 K C 0.371 177.062 176.600 0.151 0.000 1.024 45 K CA -0.133 56.257 56.287 0.171 0.000 1.077 45 K CB -0.087 32.574 32.500 0.268 0.000 0.833 45 K HN 0.464 nan 8.250 nan 0.000 0.517 46 c N 2.235 120.912 118.600 0.127 0.000 2.555 46 c HA 0.178 4.748 4.570 0.000 0.000 0.385 46 c C 0.978 175.162 174.090 0.157 0.000 1.296 46 c CA -0.646 55.745 56.329 0.104 0.000 1.757 46 c CB -0.619 41.919 42.510 0.046 0.000 2.445 46 c HN 0.395 nan 8.230 nan 0.000 0.571 47 S N 5.186 121.016 115.700 0.216 0.000 2.563 47 S HA 0.078 4.548 4.470 0.000 0.000 0.294 47 S C 1.384 176.114 174.600 0.217 0.000 1.279 47 S CA -0.106 58.217 58.200 0.205 0.000 1.069 47 S CB 0.398 63.724 63.200 0.209 0.000 0.828 47 S HN 0.855 nan 8.310 nan 0.000 0.497 48 R N 3.470 124.051 120.500 0.135 0.000 2.357 48 R HA 0.027 4.367 4.340 0.000 0.000 0.202 48 R C 1.392 177.752 176.300 0.101 0.000 1.047 48 R CA 0.211 56.384 56.100 0.121 0.000 1.034 48 R CB -1.015 29.331 30.300 0.078 0.000 0.875 48 R HN 0.542 nan 8.270 nan 0.000 0.473 49 L N -0.432 120.826 121.223 0.059 0.000 2.362 49 L HA -0.053 4.287 4.340 0.000 0.000 0.219 49 L C 0.120 176.933 176.870 -0.096 0.000 1.134 49 L CA 0.904 55.717 54.840 -0.045 0.000 0.807 49 L CB -0.619 41.365 42.059 -0.125 0.000 0.927 49 L HN 0.047 nan 8.230 nan 0.000 0.447 50 Y N -0.206 120.131 120.300 0.061 0.000 2.595 50 Y HA 0.104 4.654 4.550 0.000 0.000 0.347 50 Y C 1.926 177.887 175.900 0.102 0.000 1.025 50 Y CA -0.192 57.950 58.100 0.070 0.000 1.295 50 Y CB 0.145 38.641 38.460 0.060 0.000 1.147 50 Y HN -0.015 nan 8.280 nan 0.000 0.515 51 T N 1.082 115.761 114.554 0.207 0.000 2.760 51 T HA -0.325 4.025 4.350 0.000 0.000 0.269 51 T C 2.182 177.061 174.700 0.297 0.000 1.047 51 T CA 1.637 63.870 62.100 0.222 0.000 1.139 51 T CB -0.081 68.868 68.868 0.135 0.000 0.855 51 T HN 0.759 nan 8.240 nan 0.000 0.471 52 A N 0.489 123.475 122.820 0.278 0.000 1.978 52 A HA -0.150 4.170 4.320 0.000 0.000 0.220 52 A C 2.643 180.471 177.584 0.406 0.000 1.170 52 A CA 1.532 53.772 52.037 0.338 0.000 0.636 52 A CB -1.257 17.920 19.000 0.296 0.000 0.810 52 A HN 0.657 nan 8.150 nan 0.000 0.448 53 c N -1.466 117.311 118.600 0.295 0.000 2.448 53 c HA 0.033 4.603 4.570 0.000 0.000 0.280 53 c C 2.611 176.829 174.090 0.214 0.000 1.398 53 c CA 0.762 57.235 56.329 0.239 0.000 1.774 53 c CB -1.041 41.579 42.510 0.184 0.000 1.888 53 c HN 0.466 nan 8.230 nan 0.000 0.519 54 V N -0.992 119.057 119.914 0.226 0.000 2.667 54 V HA -0.147 3.973 4.120 0.000 0.000 0.252 54 V C 1.568 177.659 176.094 -0.004 0.000 1.065 54 V CA 1.693 64.063 62.300 0.116 0.000 1.083 54 V CB -0.650 31.255 31.823 0.137 0.000 0.692 54 V HN 0.564 nan 8.190 nan 0.000 0.468 55 Y N -1.458 118.845 120.300 0.004 0.000 2.457 55 Y HA 0.300 4.850 4.550 0.000 0.000 0.263 55 Y C 0.933 176.615 175.900 -0.365 0.000 1.164 55 Y CA -0.432 57.572 58.100 -0.160 0.000 1.274 55 Y CB -0.011 38.321 38.460 -0.215 0.000 1.097 55 Y HN 0.390 nan 8.280 nan 0.000 0.523 56 H N -1.653 117.481 119.070 0.106 0.000 2.855 56 H HA 0.403 4.959 4.556 0.000 0.000 0.363 56 H C -0.503 174.864 175.328 0.065 0.000 1.185 56 H CA -1.502 54.586 56.048 0.066 0.000 1.174 56 H CB 0.985 30.796 29.762 0.082 0.000 1.857 56 H HN -0.330 nan 8.280 nan 0.000 0.565 57 K N 1.317 121.838 120.400 0.201 0.000 2.401 57 K HA 0.223 4.543 4.320 0.000 0.000 0.278 57 K C -1.372 175.435 176.600 0.347 0.000 1.018 57 K CA 0.097 56.447 56.287 0.106 0.000 0.981 57 K CB -0.001 32.405 32.500 -0.156 0.000 0.933 57 K HN 0.456 nan 8.250 nan 0.000 0.477 58 L N 5.499 126.882 121.223 0.267 0.000 2.333 58 L HA 0.438 4.778 4.340 0.000 0.000 0.280 58 L C -0.299 176.833 176.870 0.437 0.000 1.004 58 L CA -1.186 53.867 54.840 0.354 0.000 0.820 58 L CB 1.072 43.246 42.059 0.193 0.000 1.247 58 L HN 0.592 nan 8.230 nan 0.000 0.416 59 F N 3.302 123.528 119.950 0.460 0.000 2.456 59 F HA 0.188 4.715 4.527 -0.000 0.000 0.358 59 F C 0.239 176.165 175.800 0.209 0.000 1.095 59 F CA 0.062 58.319 58.000 0.429 0.000 1.216 59 F CB 0.623 39.782 39.000 0.264 0.000 1.125 59 F HN 0.419 nan 8.300 nan 0.000 0.549 60 D N 5.358 125.365 120.400 -0.656 0.000 2.453 60 D HA 0.317 4.957 4.640 0.000 0.000 0.238 60 D C 0.645 176.455 176.300 -0.816 0.000 1.088 60 D CA 0.005 53.708 54.000 -0.496 0.000 0.854 60 D CB 1.769 42.415 40.800 -0.258 0.000 1.076 60 D HN 0.744 nan 8.370 nan 0.000 0.533 61 A N 2.707 125.154 122.820 -0.622 0.000 1.940 61 A HA -0.188 4.132 4.320 0.000 0.000 0.219 61 A C 1.983 179.303 177.584 -0.440 0.000 1.176 61 A CA 1.964 53.635 52.037 -0.612 0.000 0.631 61 A CB -0.450 17.992 19.000 -0.930 0.000 0.814 61 A HN 0.588 nan 8.150 nan 0.000 0.446 62 S N -0.850 114.674 115.700 -0.293 0.000 2.584 62 S HA -0.087 4.383 4.470 0.000 0.000 0.240 62 S C 0.663 175.191 174.600 -0.120 0.000 0.975 62 S CA 1.253 59.358 58.200 -0.158 0.000 0.949 62 S CB -0.222 62.916 63.200 -0.104 0.000 0.761 62 S HN 0.506 nan 8.310 nan 0.000 0.536 63 D N 0.678 120.977 120.400 -0.169 0.000 2.433 63 D HA 0.236 4.876 4.640 0.000 0.000 0.211 63 D C -0.107 176.154 176.300 -0.065 0.000 1.114 63 D CA 0.139 54.071 54.000 -0.113 0.000 0.837 63 D CB 0.887 41.603 40.800 -0.139 0.000 0.984 63 D HN 0.392 nan 8.370 nan 0.000 0.505 64 S N 0.059 115.732 115.700 -0.045 0.000 2.449 64 S HA 0.256 4.726 4.470 0.000 0.000 0.310 64 S C 1.212 175.901 174.600 0.148 0.000 1.096 64 S CA -0.515 57.738 58.200 0.088 0.000 1.095 64 S CB 1.176 64.510 63.200 0.223 0.000 1.007 64 S HN 0.037 nan 8.310 nan 0.000 0.474 65 S N 2.996 118.775 115.700 0.131 0.000 2.527 65 S HA -0.019 4.451 4.470 0.000 0.000 0.222 65 S C 1.306 176.002 174.600 0.160 0.000 0.985 65 S CA 0.583 58.860 58.200 0.130 0.000 0.921 65 S CB -0.258 62.994 63.200 0.087 0.000 0.772 65 S HN 0.770 nan 8.310 nan 0.000 0.529 66 S N -0.291 115.526 115.700 0.194 0.000 2.556 66 S HA 0.233 4.703 4.470 0.000 0.000 0.216 66 S C 0.190 174.941 174.600 0.252 0.000 0.970 66 S CA -0.801 57.510 58.200 0.186 0.000 0.912 66 S CB -0.834 62.460 63.200 0.158 0.000 0.790 66 S HN 0.611 nan 8.310 nan 0.000 0.504 67 Y N 3.300 123.716 120.300 0.193 0.000 2.597 67 Y HA 0.362 4.912 4.550 -0.000 0.000 0.336 67 Y C -0.214 175.793 175.900 0.179 0.000 1.216 67 Y CA 0.082 58.328 58.100 0.242 0.000 1.463 67 Y CB 0.455 39.097 38.460 0.303 0.000 1.303 67 Y HN -0.111 nan 8.280 nan 0.000 0.576 68 K N 6.348 126.428 120.400 -0.532 0.000 2.502 68 K HA 0.122 4.442 4.320 0.000 0.000 0.254 68 K C -0.790 175.311 176.600 -0.831 0.000 0.947 68 K CA -0.678 55.300 56.287 -0.515 0.000 0.834 68 K CB 0.879 33.265 32.500 -0.190 0.000 1.112 68 K HN 0.854 nan 8.250 nan 0.000 0.427 69 H N 2.924 121.518 119.070 -0.793 0.000 2.771 69 H HA 0.122 4.678 4.556 0.000 0.000 0.364 69 H C -0.356 174.862 175.328 -0.184 0.000 1.133 69 H CA 1.161 56.962 56.048 -0.412 0.000 1.423 69 H CB 1.100 30.813 29.762 -0.083 0.000 1.425 69 H HN 0.711 nan 8.280 nan 0.000 0.606 70 N N 1.273 119.431 118.700 -0.904 0.000 2.801 70 N HA -0.020 4.720 4.740 0.000 0.000 0.280 70 N C 1.083 176.198 175.510 -0.658 0.000 0.835 70 N CA 0.905 53.624 53.050 -0.552 0.000 1.145 70 N CB 0.062 38.386 38.487 -0.271 0.000 1.516 70 N HN 0.820 nan 8.380 nan 0.000 1.122 71 G N 0.783 109.312 108.800 -0.452 0.000 2.205 71 G HA2 -0.236 3.724 3.960 0.000 0.000 0.261 71 G HA3 -0.236 3.724 3.960 0.000 0.000 0.261 71 G C -0.024 174.853 174.900 -0.038 0.000 0.980 71 G CA 0.903 45.872 45.100 -0.219 0.000 0.632 71 G HN 0.469 nan 8.290 nan 0.000 0.533 72 T N 2.240 116.768 114.554 -0.043 0.000 2.867 72 T HA 0.369 4.719 4.350 0.000 0.000 0.297 72 T C 0.593 175.309 174.700 0.027 0.000 0.989 72 T CA 0.437 62.528 62.100 -0.014 0.000 1.159 72 T CB 0.868 69.716 68.868 -0.034 0.000 0.928 72 T HN 0.480 nan 8.240 nan 0.000 0.538 73 E N 2.131 122.348 120.200 0.028 0.000 2.390 73 E HA 0.533 4.883 4.350 0.000 0.000 0.261 73 E C -0.007 176.586 176.600 -0.012 0.000 1.076 73 E CA -0.504 55.918 56.400 0.036 0.000 0.905 73 E CB 0.681 30.397 29.700 0.027 0.000 0.984 73 E HN 0.552 nan 8.360 nan 0.000 0.427 74 L N -1.729 119.471 121.223 -0.039 0.000 2.582 74 L HA 0.635 4.975 4.340 0.000 0.000 0.257 74 L C -1.079 175.726 176.870 -0.109 0.000 0.974 74 L CA -0.829 53.968 54.840 -0.072 0.000 0.851 74 L CB 2.468 44.478 42.059 -0.082 0.000 1.424 74 L HN 0.268 nan 8.230 nan 0.000 0.412 75 T N 3.286 117.771 114.554 -0.114 0.000 2.841 75 T HA 0.683 5.033 4.350 0.000 0.000 0.285 75 T C -0.978 173.616 174.700 -0.176 0.000 0.991 75 T CA -0.361 61.652 62.100 -0.145 0.000 0.966 75 T CB 1.562 70.368 68.868 -0.103 0.000 0.962 75 T HN 0.368 nan 8.240 nan 0.000 0.438 76 L N 3.756 124.830 121.223 -0.248 0.000 2.287 76 L HA 0.525 4.865 4.340 0.000 0.000 0.287 76 L C 0.317 176.950 176.870 -0.395 0.000 1.022 76 L CA -0.322 54.312 54.840 -0.344 0.000 0.814 76 L CB 1.091 42.924 42.059 -0.376 0.000 1.217 76 L HN 0.461 nan 8.230 nan 0.000 0.420 77 R N 3.895 124.151 120.500 -0.408 0.000 2.310 77 R HA 0.508 4.848 4.340 0.000 0.000 0.324 77 R C -1.199 174.900 176.300 -0.334 0.000 0.955 77 R CA -0.539 55.401 56.100 -0.267 0.000 0.830 77 R CB 1.198 31.424 30.300 -0.124 0.000 1.154 77 R HN 0.397 nan 8.270 nan 0.000 0.458 78 Y N -0.336 120.012 120.300 0.080 0.000 2.568 78 Y HA 0.092 4.642 4.550 0.000 0.000 0.327 78 Y C 1.831 177.775 175.900 0.074 0.000 1.163 78 Y CA -0.551 57.607 58.100 0.096 0.000 1.219 78 Y CB 1.457 40.004 38.460 0.145 0.000 1.308 78 Y HN 0.595 nan 8.280 nan 0.000 0.503 79 S N -1.506 114.338 115.700 0.240 0.000 2.442 79 S HA -0.156 4.314 4.470 0.000 0.000 0.236 79 S C 1.103 175.781 174.600 0.130 0.000 1.007 79 S CA 1.522 59.813 58.200 0.151 0.000 0.965 79 S CB -0.829 62.455 63.200 0.139 0.000 0.773 79 S HN 0.840 nan 8.310 nan 0.000 0.504 80 T N -2.811 111.828 114.554 0.142 0.000 3.132 80 T HA 0.639 4.989 4.350 0.000 0.000 0.274 80 T C 0.457 175.173 174.700 0.027 0.000 1.011 80 T CA 0.020 62.156 62.100 0.061 0.000 0.899 80 T CB 0.497 69.379 68.868 0.023 0.000 1.089 80 T HN 0.837 nan 8.240 nan 0.000 0.543 81 G N -0.022 108.855 108.800 0.130 0.000 2.325 81 G HA2 0.469 4.429 3.960 0.000 0.000 0.297 81 G HA3 0.469 4.429 3.960 0.000 0.000 0.297 81 G C -1.497 173.590 174.900 0.312 0.000 1.448 81 G CA -0.649 44.541 45.100 0.150 0.000 0.838 81 G HN 0.240 nan 8.290 nan 0.000 0.579 82 T N -0.516 114.219 114.554 0.302 0.000 2.906 82 T HA 0.810 5.160 4.350 0.000 0.000 0.295 82 T C -0.320 174.438 174.700 0.097 0.000 1.061 82 T CA -0.167 62.042 62.100 0.183 0.000 1.000 82 T CB 1.755 70.657 68.868 0.058 0.000 1.103 82 T HN 1.805 nan 8.240 nan 0.000 0.486 83 V N -1.037 118.787 119.914 -0.148 0.000 3.007 83 V HA 0.991 5.111 4.120 0.000 0.000 0.311 83 V C -0.608 175.244 176.094 -0.403 0.000 1.120 83 V CA -0.700 61.328 62.300 -0.454 0.000 0.980 83 V CB 1.941 33.145 31.823 -1.032 0.000 1.033 83 V HN 0.871 nan 8.190 nan 0.000 0.429 84 S N 1.069 116.535 115.700 -0.390 0.000 2.569 84 S HA 1.029 5.499 4.470 0.000 0.000 0.280 84 S C -0.073 174.365 174.600 -0.269 0.000 1.111 84 S CA 0.435 58.471 58.200 -0.274 0.000 0.887 84 S CB 1.676 64.776 63.200 -0.166 0.000 1.095 84 S HN 2.240 nan 8.310 nan 0.000 0.476 85 G N 1.564 110.254 108.800 -0.185 0.000 2.485 85 G HA2 0.505 4.465 3.960 0.000 0.000 0.182 85 G HA3 0.505 4.465 3.960 0.000 0.000 0.182 85 G C -1.814 173.073 174.900 -0.023 0.000 1.172 85 G CA -0.061 44.953 45.100 -0.143 0.000 0.996 85 G HN 1.250 nan 8.290 nan 0.000 0.496 86 F N -0.761 119.122 119.950 -0.112 0.000 2.626 86 F HA 0.840 5.367 4.527 -0.000 0.000 0.311 86 F C -0.682 175.013 175.800 -0.175 0.000 1.088 86 F CA -1.563 56.364 58.000 -0.122 0.000 0.949 86 F CB 1.141 40.085 39.000 -0.094 0.000 1.322 86 F HN 0.447 nan 8.300 nan 0.000 0.461 87 L N 2.221 123.419 121.223 -0.040 0.000 2.417 87 L HA 0.602 4.942 4.340 0.000 0.000 0.268 87 L C -0.046 176.688 176.870 -0.226 0.000 1.158 87 L CA -0.143 54.571 54.840 -0.209 0.000 0.819 87 L CB 1.345 43.315 42.059 -0.149 0.000 1.112 87 L HN 0.825 nan 8.230 nan 0.000 0.458 88 S N 1.177 116.553 115.700 -0.540 0.000 2.579 88 S HA 0.397 4.867 4.470 0.000 0.000 0.272 88 S C -1.313 172.926 174.600 -0.601 0.000 1.141 88 S CA -0.699 57.196 58.200 -0.509 0.000 0.843 88 S CB 2.515 65.458 63.200 -0.430 0.000 1.122 88 S HN 0.573 nan 8.310 nan 0.000 0.468 89 Q N 1.284 120.926 119.800 -0.263 0.000 2.356 89 Q HA 0.619 4.959 4.340 0.000 0.000 0.270 89 Q C -2.007 174.106 176.000 0.188 0.000 1.058 89 Q CA -0.449 55.345 55.803 -0.016 0.000 0.802 89 Q CB 1.676 30.376 28.738 -0.064 0.000 1.303 89 Q HN 0.700 nan 8.270 nan 0.000 0.444 90 D N 1.813 122.403 120.400 0.318 0.000 2.692 90 D HA 0.284 4.924 4.640 0.000 0.000 0.290 90 D C -1.018 175.368 176.300 0.143 0.000 1.281 90 D CA -0.528 53.637 54.000 0.274 0.000 0.804 90 D CB 1.355 42.399 40.800 0.407 0.000 1.331 90 D HN 0.673 nan 8.370 nan 0.000 0.432 91 I N -0.474 120.163 120.570 0.112 0.000 2.474 91 I HA 0.532 4.702 4.170 0.000 0.000 0.287 91 I C -0.380 175.742 176.117 0.009 0.000 1.048 91 I CA -0.352 60.982 61.300 0.057 0.000 1.383 91 I CB 0.797 38.836 38.000 0.065 0.000 1.412 91 I HN 0.200 nan 8.210 nan 0.000 0.531 92 I N 4.836 125.396 120.570 -0.017 0.000 2.509 92 I HA 0.325 4.495 4.170 0.000 0.000 0.293 92 I C -0.300 175.814 176.117 -0.006 0.000 1.020 92 I CA -0.516 60.755 61.300 -0.049 0.000 1.088 92 I CB 2.377 40.312 38.000 -0.108 0.000 1.267 92 I HN 0.634 nan 8.210 nan 0.000 0.430 93 T N 5.327 119.887 114.554 0.011 0.000 2.767 93 T HA 0.496 4.846 4.350 0.000 0.000 0.284 93 T C -0.312 174.415 174.700 0.044 0.000 0.973 93 T CA -0.475 61.642 62.100 0.029 0.000 0.996 93 T CB 1.473 70.364 68.868 0.038 0.000 0.927 93 T HN 0.232 nan 8.240 nan 0.000 0.456 94 V N 2.464 122.406 119.914 0.048 0.000 2.419 94 V HA 0.575 4.695 4.120 0.000 0.000 0.287 94 V C 0.876 176.993 176.094 0.038 0.000 1.017 94 V CA -0.959 61.384 62.300 0.072 0.000 0.844 94 V CB 1.066 32.945 31.823 0.093 0.000 1.011 94 V HN 1.194 nan 8.190 nan 0.000 0.429 95 G N 3.526 112.345 108.800 0.033 0.000 2.357 95 G HA2 0.093 4.053 3.960 0.000 0.000 0.282 95 G HA3 0.093 4.053 3.960 0.000 0.000 0.282 95 G C 1.315 176.225 174.900 0.015 0.000 0.910 95 G CA 1.087 46.195 45.100 0.013 0.000 1.267 95 G HN 2.255 nan 8.290 nan 0.000 0.476 96 G N -0.747 108.065 108.800 0.021 0.000 2.363 96 G HA2 -0.313 3.647 3.960 0.000 0.000 0.238 96 G HA3 -0.313 3.647 3.960 0.000 0.000 0.238 96 G C 0.662 175.572 174.900 0.018 0.000 1.062 96 G CA 0.417 45.529 45.100 0.019 0.000 0.629 96 G HN 1.285 nan 8.290 nan 0.000 0.514 97 I N 2.295 122.875 120.570 0.017 0.000 2.474 97 I HA 0.409 4.579 4.170 0.000 0.000 0.287 97 I C 0.240 176.366 176.117 0.014 0.000 1.048 97 I CA 0.100 61.408 61.300 0.012 0.000 1.383 97 I CB 1.365 39.370 38.000 0.009 0.000 1.412 97 I HN 0.075 nan 8.210 nan 0.000 0.531 98 T N 6.023 120.584 114.554 0.011 0.000 2.807 98 T HA 0.596 4.946 4.350 0.000 0.000 0.279 98 T C -0.483 174.221 174.700 0.007 0.000 0.993 98 T CA -0.590 61.518 62.100 0.013 0.000 0.970 98 T CB 1.672 70.550 68.868 0.018 0.000 0.950 98 T HN 0.468 nan 8.240 nan 0.000 0.441 99 V N 0.193 120.111 119.914 0.007 0.000 2.888 99 V HA 0.698 4.818 4.120 0.000 0.000 0.309 99 V C -0.263 175.838 176.094 0.013 0.000 1.114 99 V CA -0.936 61.366 62.300 0.004 0.000 0.940 99 V CB 1.829 33.649 31.823 -0.006 0.000 1.021 99 V HN 0.739 nan 8.190 nan 0.000 0.426 100 T N 4.041 118.605 114.554 0.018 0.000 2.761 100 T HA 0.528 4.878 4.350 0.000 0.000 0.296 100 T C -0.344 174.377 174.700 0.035 0.000 0.934 100 T CA 0.385 62.505 62.100 0.033 0.000 1.091 100 T CB 0.741 69.627 68.868 0.029 0.000 0.896 100 T HN 0.957 nan 8.240 nan 0.000 0.515 101 Q N 3.000 122.836 119.800 0.059 0.000 2.372 101 Q HA 0.509 4.849 4.340 0.000 0.000 0.273 101 Q C -1.109 174.985 176.000 0.158 0.000 1.078 101 Q CA -0.738 55.111 55.803 0.077 0.000 0.806 101 Q CB 1.331 30.095 28.738 0.044 0.000 1.332 101 Q HN 0.431 nan 8.270 nan 0.000 0.435 102 M N 4.693 124.354 119.600 0.102 0.000 2.144 102 M HA 0.403 4.883 4.480 0.000 0.000 0.356 102 M C -1.137 175.230 176.300 0.112 0.000 1.217 102 M CA -0.207 55.122 55.300 0.049 0.000 1.087 102 M CB -0.044 32.544 32.600 -0.019 0.000 1.609 102 M HN 0.701 nan 8.290 nan 0.000 0.467 103 F N 0.533 120.414 119.950 -0.115 0.000 2.675 103 F HA 0.929 5.456 4.527 0.000 0.000 0.324 103 F C 0.003 175.714 175.800 -0.148 0.000 1.106 103 F CA -1.552 56.369 58.000 -0.132 0.000 0.970 103 F CB 0.774 39.651 39.000 -0.206 0.000 1.385 103 F HN 0.490 nan 8.300 nan 0.000 0.489 104 G N 0.202 108.981 108.800 -0.034 0.000 2.356 104 G HA2 0.501 4.461 3.960 0.000 0.000 0.322 104 G HA3 0.501 4.461 3.960 0.000 0.000 0.322 104 G C -1.456 173.316 174.900 -0.213 0.000 1.125 104 G CA -0.678 44.296 45.100 -0.211 0.000 0.885 104 G HN 0.671 nan 8.290 nan 0.000 0.467 105 E N 1.373 121.221 120.200 -0.588 0.000 2.081 105 E HA 0.260 4.610 4.350 0.000 0.000 0.276 105 E C -0.438 175.851 176.600 -0.518 0.000 0.950 105 E CA -0.438 55.636 56.400 -0.543 0.000 0.776 105 E CB 2.136 31.258 29.700 -0.963 0.000 1.094 105 E HN 0.172 nan 8.360 nan 0.000 0.402 106 V N 3.330 123.094 119.914 -0.250 0.000 2.530 106 V HA 0.023 4.143 4.120 0.000 0.000 0.282 106 V C 1.293 177.248 176.094 -0.232 0.000 1.048 106 V CA 0.444 62.555 62.300 -0.315 0.000 0.997 106 V CB 1.201 32.746 31.823 -0.463 0.000 0.987 106 V HN 0.853 nan 8.190 nan 0.000 0.477 107 T N 0.552 114.972 114.554 -0.223 0.000 3.010 107 T HA 0.319 4.669 4.350 0.000 0.000 0.257 107 T C 0.281 174.762 174.700 -0.365 0.000 1.020 107 T CA -0.165 61.851 62.100 -0.140 0.000 0.938 107 T CB 0.139 69.030 68.868 0.039 0.000 1.049 107 T HN 0.627 nan 8.240 nan 0.000 0.522 108 E N 1.038 120.920 120.200 -0.530 0.000 2.279 108 E HA 0.471 4.821 4.350 0.000 0.000 0.252 108 E C -1.602 174.542 176.600 -0.760 0.000 0.894 108 E CA -0.169 55.683 56.400 -0.913 0.000 0.785 108 E CB 1.947 31.391 29.700 -0.426 0.000 1.237 108 E HN 0.243 nan 8.360 nan 0.000 0.418 109 M N 4.090 123.170 119.600 -0.866 0.000 1.999 109 M HA 0.342 4.822 4.480 0.000 0.000 0.299 109 M C -2.725 173.601 176.300 0.044 0.000 0.900 109 M CA -2.058 52.990 55.300 -0.421 0.000 0.904 109 M CB 1.425 33.796 32.600 -0.380 0.000 1.477 109 M HN 0.088 nan 8.290 nan 0.000 0.403 110 P HA -0.001 nan 4.420 nan 0.000 0.262 110 P C 0.061 177.551 177.300 0.317 0.000 1.182 110 P CA 0.277 63.579 63.100 0.336 0.000 0.761 110 P CB 0.787 32.658 31.700 0.285 0.000 0.795 111 A N 4.429 127.382 122.820 0.222 0.000 1.892 111 A HA -0.142 4.178 4.320 0.000 0.000 0.218 111 A C 0.779 178.398 177.584 0.058 0.000 1.188 111 A CA 1.570 53.686 52.037 0.132 0.000 0.631 111 A CB -0.883 18.162 19.000 0.075 0.000 0.822 111 A HN 0.469 nan 8.150 nan 0.000 0.447 112 L N 0.263 121.504 121.223 0.030 0.000 2.265 112 L HA 0.364 4.704 4.340 0.000 0.000 0.289 112 L C -1.599 175.210 176.870 -0.100 0.000 1.033 112 L CA -1.353 53.452 54.840 -0.058 0.000 0.814 112 L CB 1.535 43.567 42.059 -0.045 0.000 1.203 112 L HN 0.160 nan 8.230 nan 0.000 0.423 113 P HA 0.095 nan 4.420 nan 0.000 0.275 113 P C 1.167 178.228 177.300 -0.399 0.000 1.310 113 P CA 0.163 63.049 63.100 -0.357 0.000 0.904 113 P CB 0.249 31.699 31.700 -0.416 0.000 1.381 114 F N -0.404 119.529 119.950 -0.028 0.000 2.494 114 F HA -0.024 4.503 4.527 0.000 0.000 0.298 114 F C 2.304 178.094 175.800 -0.016 0.000 1.106 114 F CA 0.708 58.666 58.000 -0.069 0.000 1.452 114 F CB -0.594 38.365 39.000 -0.068 0.000 1.085 114 F HN -0.144 nan 8.300 nan 0.000 0.569 115 M N -0.476 119.167 119.600 0.071 0.000 2.557 115 M HA -0.009 4.471 4.480 0.000 0.000 0.259 115 M C 1.630 177.886 176.300 -0.074 0.000 1.086 115 M CA 1.187 56.483 55.300 -0.008 0.000 1.096 115 M CB -0.681 31.861 32.600 -0.096 0.000 1.424 115 M HN 0.222 nan 8.290 nan 0.000 0.488 116 L N -0.854 120.319 121.223 -0.082 0.000 2.607 116 L HA 0.242 4.582 4.340 0.000 0.000 0.228 116 L C 0.843 177.645 176.870 -0.113 0.000 1.123 116 L CA -0.439 54.351 54.840 -0.083 0.000 0.890 116 L CB -0.395 41.624 42.059 -0.067 0.000 1.103 116 L HN 0.012 nan 8.230 nan 0.000 0.468 117 A N 0.247 122.950 122.820 -0.195 0.000 2.362 117 A HA 0.192 4.512 4.320 0.000 0.000 0.276 117 A C 1.056 178.418 177.584 -0.370 0.000 1.153 117 A CA -0.315 51.421 52.037 -0.503 0.000 0.813 117 A CB 0.540 18.889 19.000 -1.084 0.000 1.081 117 A HN 0.101 nan 8.150 nan 0.000 0.507 118 E N 1.575 121.527 120.200 -0.414 0.000 2.216 118 E HA -0.004 4.346 4.350 0.000 0.000 0.192 118 E C 0.235 176.537 176.600 -0.497 0.000 0.988 118 E CA 0.573 56.709 56.400 -0.441 0.000 0.834 118 E CB -0.104 29.309 29.700 -0.479 0.000 0.772 118 E HN 0.760 nan 8.360 nan 0.000 0.479 119 F N -0.031 119.662 119.950 -0.427 0.000 2.375 119 F HA 0.304 4.831 4.527 -0.000 0.000 0.313 119 F C 1.080 176.798 175.800 -0.137 0.000 1.176 119 F CA -0.745 56.986 58.000 -0.450 0.000 1.142 119 F CB 0.490 39.274 39.000 -0.360 0.000 1.275 119 F HN -0.331 nan 8.300 nan 0.000 0.544 120 D N 0.102 120.536 120.400 0.057 0.000 2.369 120 D HA 0.223 4.863 4.640 0.000 0.000 0.231 120 D C 0.902 177.061 176.300 -0.236 0.000 0.967 120 D CA 1.011 55.002 54.000 -0.016 0.000 0.905 120 D CB 0.330 41.265 40.800 0.225 0.000 1.044 120 D HN 0.724 nan 8.370 nan 0.000 0.487 121 G N -0.134 108.455 108.800 -0.352 0.000 3.135 121 G HA2 0.551 4.511 3.960 0.000 0.000 0.278 121 G HA3 0.551 4.511 3.960 0.000 0.000 0.278 121 G C -1.421 172.865 174.900 -1.024 0.000 1.302 121 G CA -0.286 44.121 45.100 -1.154 0.000 0.880 121 G HN -0.023 nan 8.290 nan 0.000 0.574 122 V N -0.520 118.574 119.914 -1.366 0.000 2.888 122 V HA 0.542 4.662 4.120 0.000 0.000 0.309 122 V C -0.797 174.923 176.094 -0.622 0.000 1.114 122 V CA -0.645 61.141 62.300 -0.858 0.000 0.940 122 V CB 1.985 33.442 31.823 -0.611 0.000 1.021 122 V HN 0.525 nan 8.190 nan 0.000 0.426 123 V N 3.055 122.643 119.914 -0.543 0.000 2.313 123 V HA 0.564 4.684 4.120 0.000 0.000 0.278 123 V C 0.824 176.792 176.094 -0.210 0.000 1.017 123 V CA -0.343 61.713 62.300 -0.407 0.000 0.823 123 V CB 1.493 32.943 31.823 -0.621 0.000 1.010 123 V HN 1.020 nan 8.190 nan 0.000 0.443 124 G N 5.275 114.030 108.800 -0.076 0.000 2.361 124 G HA2 0.356 4.316 3.960 0.000 0.000 0.260 124 G HA3 0.356 4.316 3.960 0.000 0.000 0.260 124 G C 0.497 175.391 174.900 -0.009 0.000 1.261 124 G CA -0.382 44.722 45.100 0.008 0.000 0.897 124 G HN 0.533 nan 8.290 nan 0.000 0.499 125 M N 2.909 122.489 119.600 -0.033 0.000 2.475 125 M HA 0.197 4.677 4.480 0.000 0.000 0.283 125 M C 1.281 177.654 176.300 0.122 0.000 1.165 125 M CA -0.729 54.492 55.300 -0.131 0.000 0.976 125 M CB 0.192 32.534 32.600 -0.429 0.000 1.428 125 M HN 0.516 nan 8.290 nan 0.000 0.495 126 G N -0.023 108.882 108.800 0.176 0.000 2.535 126 G HA2 0.486 4.446 3.960 0.000 0.000 0.282 126 G HA3 0.486 4.446 3.960 0.000 0.000 0.282 126 G C -0.654 174.270 174.900 0.040 0.000 1.350 126 G CA -0.504 44.744 45.100 0.246 0.000 1.039 126 G HN 0.146 nan 8.290 nan 0.000 0.509 127 F N -1.054 118.906 119.950 0.017 0.000 2.380 127 F HA 0.312 4.839 4.527 0.000 0.000 0.325 127 F C 1.666 177.474 175.800 0.013 0.000 1.136 127 F CA -0.524 57.465 58.000 -0.018 0.000 1.171 127 F CB 1.350 40.262 39.000 -0.147 0.000 1.230 127 F HN 0.279 nan 8.300 nan 0.000 0.554 128 I N 0.663 121.360 120.570 0.211 0.000 2.614 128 I HA -0.209 3.961 4.170 0.000 0.000 0.258 128 I C 1.616 177.789 176.117 0.095 0.000 1.189 128 I CA 1.189 62.562 61.300 0.123 0.000 1.462 128 I CB -0.075 37.982 38.000 0.095 0.000 1.092 128 I HN 0.672 nan 8.210 nan 0.000 0.442 129 E N 0.583 120.843 120.200 0.101 0.000 2.118 129 E HA -0.242 4.108 4.350 0.000 0.000 0.195 129 E C 1.687 178.307 176.600 0.034 0.000 0.992 129 E CA 1.105 57.526 56.400 0.035 0.000 0.804 129 E CB -0.047 29.638 29.700 -0.025 0.000 0.741 129 E HN 0.481 nan 8.360 nan 0.000 0.458 130 Q N -0.564 119.276 119.800 0.067 0.000 2.280 130 Q HA 0.298 4.638 4.340 0.000 0.000 0.201 130 Q C -0.261 175.768 176.000 0.049 0.000 0.890 130 Q CA 0.129 55.964 55.803 0.054 0.000 0.947 130 Q CB 0.591 29.376 28.738 0.078 0.000 1.081 130 Q HN 0.149 nan 8.270 nan 0.000 0.502 131 A N 1.561 124.413 122.820 0.053 0.000 2.454 131 A HA 0.289 4.609 4.320 0.000 0.000 0.260 131 A C 0.186 177.779 177.584 0.014 0.000 1.106 131 A CA -0.333 51.729 52.037 0.041 0.000 0.780 131 A CB 0.146 19.174 19.000 0.048 0.000 1.044 131 A HN 0.121 nan 8.150 nan 0.000 0.498 132 I N 2.077 122.647 120.570 -0.000 0.000 2.529 132 I HA 0.302 4.472 4.170 0.000 0.000 0.284 132 I C 1.511 177.617 176.117 -0.019 0.000 1.082 132 I CA 1.493 62.781 61.300 -0.021 0.000 1.406 132 I CB -0.006 37.965 38.000 -0.047 0.000 1.405 132 I HN 1.105 nan 8.210 nan 0.000 0.548 133 G N 6.032 114.819 108.800 -0.021 0.000 2.168 133 G HA2 -0.363 3.597 3.960 0.000 0.000 0.263 133 G HA3 -0.363 3.597 3.960 0.000 0.000 0.263 133 G C 0.859 175.752 174.900 -0.012 0.000 0.977 133 G CA 0.377 45.464 45.100 -0.021 0.000 0.659 133 G HN 0.749 nan 8.290 nan 0.000 0.533 134 R N -2.609 117.889 120.500 -0.004 0.000 3.758 134 R HA -0.186 4.154 4.340 0.000 0.000 0.299 134 R C 0.614 176.918 176.300 0.007 0.000 1.182 134 R CA 0.811 56.914 56.100 0.004 0.000 0.809 134 R CB -2.406 27.894 30.300 0.001 0.000 1.249 134 R HN 0.647 nan 8.270 nan 0.000 0.497 135 V N 1.725 121.642 119.914 0.006 0.000 2.585 135 V HA 0.001 4.121 4.120 0.000 0.000 0.296 135 V C 1.293 177.402 176.094 0.023 0.000 1.035 135 V CA 0.482 62.787 62.300 0.007 0.000 1.084 135 V CB 1.492 33.316 31.823 0.003 0.000 0.953 135 V HN 0.151 nan 8.190 nan 0.000 0.483 136 T N 8.750 123.318 114.554 0.022 0.000 2.867 136 T HA 0.134 4.484 4.350 0.000 0.000 0.297 136 T C -2.162 172.563 174.700 0.041 0.000 0.989 136 T CA -0.355 61.764 62.100 0.032 0.000 1.159 136 T CB 0.510 69.392 68.868 0.024 0.000 0.928 136 T HN 0.518 nan 8.240 nan 0.000 0.538 137 P HA 0.191 nan 4.420 nan 0.000 0.269 137 P C 1.128 178.465 177.300 0.063 0.000 1.215 137 P CA -0.432 62.708 63.100 0.066 0.000 0.780 137 P CB 0.590 32.342 31.700 0.086 0.000 0.898 138 I N 1.293 121.899 120.570 0.060 0.000 2.286 138 I HA -0.231 3.939 4.170 0.000 0.000 0.248 138 I C 1.793 177.954 176.117 0.073 0.000 1.115 138 I CA 1.311 62.641 61.300 0.051 0.000 1.392 138 I CB -0.155 37.867 38.000 0.037 0.000 1.065 138 I HN 0.267 nan 8.210 nan 0.000 0.418 139 F N 1.578 121.499 119.950 -0.049 0.000 2.186 139 F HA -0.266 4.261 4.527 0.000 0.000 0.299 139 F C 1.963 177.769 175.800 0.011 0.000 1.090 139 F CA 1.705 59.680 58.000 -0.042 0.000 1.307 139 F CB -0.114 38.838 39.000 -0.079 0.000 1.019 139 F HN 0.149 nan 8.300 nan 0.000 0.489 140 D N 0.077 120.505 120.400 0.047 0.000 2.117 140 D HA -0.195 4.445 4.640 0.000 0.000 0.197 140 D C 1.792 178.046 176.300 -0.076 0.000 0.987 140 D CA 1.559 55.550 54.000 -0.014 0.000 0.829 140 D CB -0.664 40.166 40.800 0.049 0.000 0.961 140 D HN 0.408 nan 8.370 nan 0.000 0.460 141 N N -0.099 118.573 118.700 -0.048 0.000 2.166 141 N HA -0.068 4.672 4.740 0.000 0.000 0.186 141 N C 1.863 177.319 175.510 -0.091 0.000 1.019 141 N CA 0.423 53.444 53.050 -0.048 0.000 0.856 141 N CB 0.086 38.562 38.487 -0.019 0.000 0.993 141 N HN 0.151 nan 8.380 nan 0.000 0.426 142 I N 0.910 121.388 120.570 -0.153 0.000 2.202 142 I HA -0.224 3.946 4.170 0.000 0.000 0.242 142 I C 1.958 177.931 176.117 -0.240 0.000 1.091 142 I CA 1.000 62.184 61.300 -0.194 0.000 1.368 142 I CB -0.220 37.627 38.000 -0.255 0.000 1.058 142 I HN 0.142 nan 8.210 nan 0.000 0.410 143 I N 0.343 120.699 120.570 -0.356 0.000 2.264 143 I HA -0.291 3.879 4.170 0.000 0.000 0.248 143 I C 2.510 178.550 176.117 -0.129 0.000 1.111 143 I CA 1.230 62.369 61.300 -0.270 0.000 1.382 143 I CB -0.341 37.504 38.000 -0.258 0.000 1.060 143 I HN 0.158 nan 8.210 nan 0.000 0.418 144 S N 0.179 115.819 115.700 -0.100 0.000 2.440 144 S HA -0.209 4.261 4.470 0.000 0.000 0.238 144 S C 1.791 176.364 174.600 -0.045 0.000 1.010 144 S CA 1.077 59.245 58.200 -0.054 0.000 0.972 144 S CB -0.252 62.925 63.200 -0.039 0.000 0.774 144 S HN 0.531 nan 8.310 nan 0.000 0.501 145 Q N 0.162 119.928 119.800 -0.057 0.000 2.435 145 Q HA 0.119 4.459 4.340 0.000 0.000 0.207 145 Q C 1.291 177.272 176.000 -0.032 0.000 0.956 145 Q CA 0.353 56.133 55.803 -0.039 0.000 0.917 145 Q CB -0.165 28.549 28.738 -0.040 0.000 0.997 145 Q HN 0.596 nan 8.270 nan 0.000 0.497 146 G N 1.514 110.291 108.800 -0.040 0.000 2.323 146 G HA2 -0.267 3.693 3.960 0.000 0.000 0.292 146 G HA3 -0.267 3.693 3.960 0.000 0.000 0.292 146 G C 0.658 175.547 174.900 -0.018 0.000 1.040 146 G CA 0.572 45.656 45.100 -0.026 0.000 0.942 146 G HN 0.419 nan 8.290 nan 0.000 0.506 147 V N -3.479 116.420 119.914 -0.025 0.000 3.484 147 V HA 0.501 4.621 4.120 0.000 0.000 0.252 147 V C 1.419 177.511 176.094 -0.003 0.000 1.282 147 V CA 0.215 62.508 62.300 -0.012 0.000 1.104 147 V CB -0.011 31.804 31.823 -0.013 0.000 0.868 147 V HN 0.312 nan 8.190 nan 0.000 0.457 148 L N 2.175 123.392 121.223 -0.010 0.000 2.455 148 L HA 0.220 4.560 4.340 0.000 0.000 0.272 148 L C 1.801 178.691 176.870 0.034 0.000 1.174 148 L CA 0.284 55.134 54.840 0.018 0.000 0.869 148 L CB 0.819 42.886 42.059 0.014 0.000 1.130 148 L HN 0.264 nan 8.230 nan 0.000 0.474 149 K N 2.477 122.906 120.400 0.048 0.000 2.063 149 K HA -0.079 4.241 4.320 0.000 0.000 0.208 149 K C 0.143 176.775 176.600 0.054 0.000 1.048 149 K CA 1.352 57.667 56.287 0.046 0.000 0.928 149 K CB 0.312 32.842 32.500 0.051 0.000 0.713 149 K HN 0.628 nan 8.250 nan 0.000 0.442 150 E N -0.184 120.063 120.200 0.078 0.000 2.343 150 E HA 0.069 4.419 4.350 0.000 0.000 0.270 150 E C -1.391 175.293 176.600 0.140 0.000 0.895 150 E CA -0.632 55.821 56.400 0.088 0.000 0.767 150 E CB 1.668 31.417 29.700 0.082 0.000 1.248 150 E HN 0.045 nan 8.360 nan 0.000 0.440 151 D N 2.363 122.850 120.400 0.144 0.000 2.934 151 D HA 0.131 4.771 4.640 0.000 0.000 0.237 151 D C -0.901 175.605 176.300 0.343 0.000 1.158 151 D CA 0.239 54.378 54.000 0.231 0.000 0.971 151 D CB -0.180 40.721 40.800 0.168 0.000 1.123 151 D HN 0.240 nan 8.370 nan 0.000 0.467 152 V N -1.265 118.875 119.914 0.376 0.000 3.178 152 V HA 0.788 4.908 4.120 0.000 0.000 0.302 152 V C -1.252 174.995 176.094 0.256 0.000 1.262 152 V CA -1.157 61.267 62.300 0.207 0.000 1.030 152 V CB 2.002 33.839 31.823 0.023 0.000 1.074 152 V HN 0.009 nan 8.190 nan 0.000 0.438 153 F N -0.088 119.828 119.950 -0.057 0.000 2.588 153 F HA 0.967 5.494 4.527 -0.000 0.000 0.310 153 F C -0.353 175.457 175.800 0.017 0.000 1.082 153 F CA -0.770 57.180 58.000 -0.084 0.000 0.929 153 F CB 1.687 40.498 39.000 -0.314 0.000 1.254 153 F HN 0.575 nan 8.300 nan 0.000 0.455 154 S N 1.244 117.058 115.700 0.192 0.000 2.599 154 S HA 0.766 5.236 4.470 0.000 0.000 0.294 154 S C -1.675 172.906 174.600 -0.032 0.000 1.094 154 S CA -0.562 57.705 58.200 0.112 0.000 0.931 154 S CB 1.651 64.970 63.200 0.199 0.000 1.093 154 S HN 0.492 nan 8.310 nan 0.000 0.488 155 F N 1.759 121.483 119.950 -0.377 0.000 2.520 155 F HA 0.522 5.050 4.527 0.000 0.000 0.322 155 F C -0.769 174.643 175.800 -0.647 0.000 1.103 155 F CA -0.740 56.998 58.000 -0.437 0.000 0.926 155 F CB 1.493 40.226 39.000 -0.444 0.000 1.154 155 F HN 0.583 nan 8.300 nan 0.000 0.453 156 Y N 4.215 124.311 120.300 -0.341 0.000 2.329 156 Y HA 0.453 5.003 4.550 0.000 0.000 0.328 156 Y C -1.943 173.981 175.900 0.040 0.000 0.992 156 Y CA -1.481 56.520 58.100 -0.164 0.000 1.151 156 Y CB 0.793 39.247 38.460 -0.010 0.000 1.150 156 Y HN 0.572 nan 8.280 nan 0.000 0.450 157 Y N 6.450 126.329 120.300 -0.702 0.000 2.388 157 Y HA 0.250 4.800 4.550 -0.000 0.000 0.328 157 Y C 0.380 175.857 175.900 -0.705 0.000 0.963 157 Y CA -1.056 56.617 58.100 -0.712 0.000 1.240 157 Y CB 1.200 39.149 38.460 -0.852 0.000 1.118 157 Y HN 0.683 nan 8.280 nan 0.000 0.484 158 N N 2.775 121.178 118.700 -0.494 0.000 2.399 158 N HA 0.162 4.902 4.740 0.000 0.000 0.250 158 N C -0.356 175.152 175.510 -0.003 0.000 1.272 158 N CA -0.546 52.341 53.050 -0.272 0.000 0.928 158 N CB 0.772 39.217 38.487 -0.071 0.000 1.158 158 N HN 0.593 nan 8.380 nan 0.000 0.463 159 R N 0.985 121.491 120.500 0.011 0.000 2.582 159 R HA 0.029 4.369 4.340 0.000 0.000 0.271 159 R C -0.303 176.003 176.300 0.009 0.000 1.078 159 R CA -0.555 55.554 56.100 0.016 0.000 1.127 159 R CB 0.350 30.650 30.300 -0.000 0.000 1.038 159 R HN 0.604 nan 8.270 nan 0.000 0.500 160 D N 0.190 120.582 120.400 -0.013 0.000 2.406 160 D HA -0.047 4.593 4.640 0.000 0.000 0.234 160 D C -0.688 175.600 176.300 -0.020 0.000 1.196 160 D CA 0.898 54.874 54.000 -0.040 0.000 0.881 160 D CB 0.772 41.546 40.800 -0.043 0.000 1.205 160 D HN 0.296 nan 8.370 nan 0.000 0.453 161 S N 0.442 116.128 115.700 -0.023 0.000 2.540 161 S HA 0.208 4.678 4.470 0.000 0.000 0.275 161 S C 0.274 174.872 174.600 -0.004 0.000 1.123 161 S CA -0.656 57.541 58.200 -0.004 0.000 0.907 161 S CB 1.541 64.747 63.200 0.009 0.000 1.081 161 S HN 0.519 nan 8.310 nan 0.000 0.476 162 E N 2.329 122.531 120.200 0.004 0.000 2.442 162 E HA 0.102 4.452 4.350 0.000 0.000 0.195 162 E C 0.373 176.981 176.600 0.012 0.000 1.030 162 E CA 0.203 56.607 56.400 0.006 0.000 0.869 162 E CB 0.099 29.803 29.700 0.007 0.000 0.857 162 E HN 0.752 nan 8.360 nan 0.000 0.505 163 N N -1.380 117.329 118.700 0.015 0.000 2.335 163 N HA 0.195 4.935 4.740 0.000 0.000 0.304 163 N C -0.358 175.165 175.510 0.020 0.000 1.135 163 N CA -0.671 52.390 53.050 0.018 0.000 0.817 163 N CB 1.887 40.386 38.487 0.019 0.000 1.294 163 N HN -0.233 nan 8.380 nan 0.000 0.497 164 S N 0.148 115.861 115.700 0.022 0.000 2.803 164 S HA -0.050 4.420 4.470 0.000 0.000 0.228 164 S C 1.166 175.782 174.600 0.026 0.000 0.953 164 S CA -0.138 58.076 58.200 0.023 0.000 0.983 164 S CB -0.445 62.770 63.200 0.024 0.000 0.784 164 S HN 0.657 nan 8.310 nan 0.000 0.498 165 Q N 0.812 120.629 119.800 0.028 0.000 2.402 165 Q HA 0.152 4.492 4.340 0.000 0.000 0.206 165 Q C 0.570 176.596 176.000 0.044 0.000 0.919 165 Q CA 0.121 55.943 55.803 0.033 0.000 0.923 165 Q CB -0.050 28.706 28.738 0.029 0.000 1.048 165 Q HN 0.415 nan 8.270 nan 0.000 0.515 166 S N 1.580 117.309 115.700 0.048 0.000 2.525 166 S HA 0.578 5.048 4.470 0.000 0.000 0.290 166 S C 0.063 174.705 174.600 0.070 0.000 1.152 166 S CA -1.204 57.038 58.200 0.070 0.000 1.072 166 S CB 1.286 64.530 63.200 0.073 0.000 1.027 166 S HN 0.404 nan 8.310 nan 0.000 0.500 167 L N 1.064 122.348 121.223 0.103 0.000 2.367 167 L HA 0.676 5.016 4.340 0.000 0.000 0.275 167 L C 1.207 178.129 176.870 0.085 0.000 1.129 167 L CA -0.704 54.191 54.840 0.093 0.000 0.839 167 L CB -0.073 42.059 42.059 0.122 0.000 1.133 167 L HN 0.806 nan 8.230 nan 0.000 0.453 168 G N 2.346 111.159 108.800 0.022 0.000 2.443 168 G HA2 0.360 4.320 3.960 0.000 0.000 0.219 168 G HA3 0.360 4.320 3.960 0.000 0.000 0.219 168 G C 0.582 175.520 174.900 0.063 0.000 1.131 168 G CA 0.562 45.651 45.100 -0.018 0.000 0.775 168 G HN 1.198 nan 8.290 nan 0.000 0.547 169 G N -2.014 106.838 108.800 0.087 0.000 2.349 169 G HA2 0.500 4.460 3.960 0.000 0.000 0.294 169 G HA3 0.500 4.460 3.960 0.000 0.000 0.294 169 G C -1.981 173.008 174.900 0.148 0.000 1.380 169 G CA -0.191 44.974 45.100 0.109 0.000 0.811 169 G HN 0.468 nan 8.290 nan 0.000 0.519 170 Q N -0.554 119.336 119.800 0.150 0.000 2.327 170 Q HA 0.567 4.907 4.340 0.000 0.000 0.265 170 Q C -2.045 173.866 176.000 -0.148 0.000 0.993 170 Q CA -0.792 55.032 55.803 0.034 0.000 0.885 170 Q CB 2.464 31.262 28.738 0.099 0.000 1.379 170 Q HN 0.826 nan 8.270 nan 0.000 0.408 171 I N 3.790 124.152 120.570 -0.347 0.000 2.404 171 I HA 0.567 4.737 4.170 0.000 0.000 0.293 171 I C -1.412 174.509 176.117 -0.327 0.000 0.992 171 I CA -0.910 60.023 61.300 -0.613 0.000 1.149 171 I CB 1.604 38.931 38.000 -1.122 0.000 1.315 171 I HN 0.493 nan 8.210 nan 0.000 0.446 172 V N 8.083 127.889 119.914 -0.179 0.000 2.409 172 V HA 0.346 4.466 4.120 0.000 0.000 0.291 172 V C -0.456 175.667 176.094 0.049 0.000 1.020 172 V CA -0.647 61.643 62.300 -0.017 0.000 0.848 172 V CB 1.419 33.310 31.823 0.112 0.000 0.990 172 V HN 0.453 nan 8.190 nan 0.000 0.430 173 L N 4.508 125.767 121.223 0.060 0.000 2.260 173 L HA 0.741 5.081 4.340 0.000 0.000 0.289 173 L C 1.121 178.116 176.870 0.208 0.000 1.057 173 L CA 1.029 55.986 54.840 0.196 0.000 0.811 173 L CB 0.653 42.808 42.059 0.160 0.000 1.184 173 L HN 0.938 nan 8.230 nan 0.000 0.429 174 G N 1.546 110.518 108.800 0.286 0.000 2.179 174 G HA2 0.108 4.068 3.960 0.000 0.000 0.220 174 G HA3 0.108 4.068 3.960 0.000 0.000 0.220 174 G C 0.308 175.303 174.900 0.158 0.000 0.990 174 G CA -0.003 45.220 45.100 0.206 0.000 0.646 174 G HN 1.244 nan 8.290 nan 0.000 0.517 175 G N -1.590 107.306 108.800 0.161 0.000 2.356 175 G HA2 0.674 4.634 3.960 0.000 0.000 0.281 175 G HA3 0.674 4.634 3.960 0.000 0.000 0.281 175 G C -1.000 174.012 174.900 0.187 0.000 1.246 175 G CA 0.695 45.881 45.100 0.143 0.000 0.889 175 G HN 1.247 nan 8.290 nan 0.000 0.486 176 S N -0.240 115.601 115.700 0.234 0.000 2.570 176 S HA 0.604 5.074 4.470 0.000 0.000 0.286 176 S C -1.741 173.053 174.600 0.324 0.000 1.099 176 S CA -0.563 57.860 58.200 0.371 0.000 0.913 176 S CB 2.092 65.538 63.200 0.410 0.000 1.085 176 S HN 0.664 nan 8.310 nan 0.000 0.480 177 D N 1.769 122.371 120.400 0.336 0.000 2.396 177 D HA 0.374 5.014 4.640 0.000 0.000 0.225 177 D C -1.891 174.418 176.300 0.014 0.000 1.121 177 D CA -2.262 51.843 54.000 0.176 0.000 0.853 177 D CB 1.363 42.300 40.800 0.229 0.000 1.043 177 D HN 0.029 nan 8.370 nan 0.000 0.500 178 P HA -0.157 nan 4.420 nan 0.000 0.222 178 P C 1.047 177.977 177.300 -0.618 0.000 1.142 178 P CA 0.832 63.571 63.100 -0.601 0.000 0.788 178 P CB 0.365 31.854 31.700 -0.352 0.000 0.767 179 Q N -1.082 118.459 119.800 -0.432 0.000 2.291 179 Q HA -0.145 4.195 4.340 0.000 0.000 0.205 179 Q C 0.762 176.318 176.000 -0.740 0.000 0.970 179 Q CA 1.603 57.081 55.803 -0.543 0.000 0.876 179 Q CB -0.668 27.742 28.738 -0.547 0.000 0.935 179 Q HN 0.418 nan 8.270 nan 0.000 0.455 180 H N -1.538 117.335 119.070 -0.328 0.000 2.528 180 H HA 0.246 4.802 4.556 0.000 0.000 0.282 180 H C -1.213 174.031 175.328 -0.141 0.000 1.097 180 H CA -0.214 55.631 56.048 -0.339 0.000 1.121 180 H CB 0.323 29.742 29.762 -0.572 0.000 1.590 180 H HN 0.190 nan 8.280 nan 0.000 0.553 181 Y N -1.142 118.974 120.300 -0.308 0.000 2.609 181 Y HA 0.491 5.041 4.550 0.000 0.000 0.336 181 Y C -1.456 174.292 175.900 -0.253 0.000 1.129 181 Y CA -1.510 56.420 58.100 -0.283 0.000 1.040 181 Y CB 1.328 39.458 38.460 -0.549 0.000 1.310 181 Y HN 0.104 nan 8.280 nan 0.000 0.460 182 E N 1.475 121.635 120.200 -0.067 0.000 2.416 182 E HA 0.700 5.050 4.350 0.000 0.000 0.273 182 E C 0.018 176.612 176.600 -0.011 0.000 0.935 182 E CA -1.012 55.306 56.400 -0.136 0.000 0.784 182 E CB 2.277 31.912 29.700 -0.108 0.000 1.301 182 E HN 1.666 nan 8.360 nan 0.000 0.454 183 G N 1.140 109.923 108.800 -0.028 0.000 2.693 183 G HA2 -0.259 3.701 3.960 0.000 0.000 0.226 183 G HA3 -0.259 3.701 3.960 0.000 0.000 0.226 183 G C -0.941 173.995 174.900 0.060 0.000 1.354 183 G CA -0.085 45.032 45.100 0.027 0.000 0.873 183 G HN 0.767 nan 8.290 nan 0.000 0.562 184 N N -1.162 117.597 118.700 0.099 0.000 2.443 184 N HA 0.636 5.376 4.740 0.000 0.000 0.293 184 N C -0.351 175.200 175.510 0.068 0.000 1.159 184 N CA -0.731 52.365 53.050 0.078 0.000 0.904 184 N CB 1.159 39.675 38.487 0.047 0.000 1.214 184 N HN 0.371 nan 8.380 nan 0.000 0.513 185 F N 0.656 120.601 119.950 -0.009 0.000 2.418 185 F HA 0.163 4.690 4.527 -0.000 0.000 0.341 185 F C 0.289 175.923 175.800 -0.276 0.000 1.120 185 F CA 0.255 58.139 58.000 -0.192 0.000 1.232 185 F CB 0.567 39.269 39.000 -0.497 0.000 1.175 185 F HN 0.379 nan 8.300 nan 0.000 0.569 186 H N 1.674 120.728 119.070 -0.028 0.000 2.727 186 H HA 0.324 4.880 4.556 0.000 0.000 0.330 186 H C -1.242 174.028 175.328 -0.097 0.000 0.986 186 H CA -0.699 55.372 56.048 0.039 0.000 1.251 186 H CB 0.726 30.584 29.762 0.159 0.000 1.493 186 H HN 0.361 nan 8.280 nan 0.000 0.515 187 Y N 2.348 122.730 120.300 0.137 0.000 2.376 187 Y HA 0.513 5.063 4.550 0.000 0.000 0.325 187 Y C 0.181 176.117 175.900 0.060 0.000 1.199 187 Y CA -0.717 57.401 58.100 0.030 0.000 1.206 187 Y CB 1.095 39.527 38.460 -0.046 0.000 1.229 187 Y HN 0.398 nan 8.280 nan 0.000 0.480 188 I N 1.501 122.174 120.570 0.172 0.000 2.569 188 I HA 0.265 4.435 4.170 0.000 0.000 0.290 188 I C -0.915 175.255 176.117 0.088 0.000 1.088 188 I CA -0.714 60.660 61.300 0.124 0.000 1.047 188 I CB 1.892 39.959 38.000 0.111 0.000 1.237 188 I HN 0.604 nan 8.210 nan 0.000 0.421 189 N N 5.139 123.881 118.700 0.070 0.000 2.518 189 N HA 0.376 5.116 4.740 0.000 0.000 0.266 189 N C -0.778 174.755 175.510 0.039 0.000 1.196 189 N CA -0.599 52.478 53.050 0.045 0.000 0.947 189 N CB 0.817 39.318 38.487 0.023 0.000 1.098 189 N HN 0.368 nan 8.380 nan 0.000 0.450 190 L N 2.786 124.028 121.223 0.033 0.000 2.453 190 L HA 0.025 4.365 4.340 0.000 0.000 0.272 190 L C 1.682 178.536 176.870 -0.026 0.000 1.182 190 L CA -0.043 54.805 54.840 0.014 0.000 0.858 190 L CB 0.479 42.516 42.059 -0.036 0.000 1.120 190 L HN 0.665 nan 8.230 nan 0.000 0.474 191 I N 1.311 121.868 120.570 -0.021 0.000 2.248 191 I HA -0.226 3.944 4.170 0.000 0.000 0.248 191 I C 0.832 176.909 176.117 -0.067 0.000 1.107 191 I CA 1.551 62.832 61.300 -0.031 0.000 1.373 191 I CB -0.105 37.883 38.000 -0.020 0.000 1.055 191 I HN 0.564 nan 8.210 nan 0.000 0.418 192 K N -0.272 120.058 120.400 -0.116 0.000 2.570 192 K HA 0.185 4.505 4.320 0.000 0.000 0.256 192 K C -0.559 175.850 176.600 -0.318 0.000 0.939 192 K CA -0.452 55.732 56.287 -0.172 0.000 0.833 192 K CB 1.243 33.655 32.500 -0.146 0.000 1.318 192 K HN -0.150 nan 8.250 nan 0.000 0.433 193 T N 1.636 115.969 114.554 -0.369 0.000 2.932 193 T HA 0.423 4.773 4.350 0.000 0.000 0.312 193 T C 1.040 175.206 174.700 -0.889 0.000 1.071 193 T CA 2.066 63.761 62.100 -0.675 0.000 1.128 193 T CB -0.067 68.543 68.868 -0.429 0.000 0.984 193 T HN 1.244 nan 8.240 nan 0.000 0.549 194 G N 1.879 109.578 108.800 -1.834 0.000 2.201 194 G HA2 -0.099 3.861 3.960 0.000 0.000 0.212 194 G HA3 -0.099 3.861 3.960 0.000 0.000 0.212 194 G C -0.152 174.310 174.900 -0.730 0.000 0.994 194 G CA -0.044 44.386 45.100 -1.116 0.000 0.644 194 G HN 1.188 nan 8.290 nan 0.000 0.508 195 V N -0.945 118.475 119.914 -0.824 0.000 2.891 195 V HA 0.485 4.605 4.120 0.000 0.000 0.304 195 V C -0.615 175.420 176.094 -0.099 0.000 1.171 195 V CA -0.893 61.279 62.300 -0.214 0.000 0.943 195 V CB 1.636 33.401 31.823 -0.096 0.000 1.037 195 V HN 0.315 nan 8.190 nan 0.000 0.427 196 W N 3.119 124.598 121.300 0.298 0.000 1.395 196 W HA 0.485 5.145 4.660 -0.000 0.000 0.451 196 W C 0.549 177.157 176.519 0.148 0.000 0.619 196 W CA 0.053 57.565 57.345 0.279 0.000 2.212 196 W CB 0.329 29.967 29.460 0.297 0.000 1.537 196 W HN 0.560 nan 8.180 nan 0.000 0.275 197 Q N 2.423 122.367 119.800 0.240 0.000 2.365 197 Q HA 0.642 4.982 4.340 0.000 0.000 0.269 197 Q C -0.422 175.637 176.000 0.100 0.000 1.061 197 Q CA -0.801 55.090 55.803 0.147 0.000 0.816 197 Q CB 1.900 30.690 28.738 0.087 0.000 1.325 197 Q HN 0.420 nan 8.270 nan 0.000 0.446 198 I N -0.828 119.791 120.570 0.082 0.000 3.042 198 I HA 0.549 4.719 4.170 0.000 0.000 0.310 198 I C -0.917 175.222 176.117 0.037 0.000 1.117 198 I CA -1.315 60.019 61.300 0.056 0.000 1.003 198 I CB 2.055 40.092 38.000 0.062 0.000 1.228 198 I HN 0.494 nan 8.210 nan 0.000 0.443 199 Q N 3.215 123.031 119.800 0.026 0.000 2.332 199 Q HA 0.398 4.738 4.340 0.000 0.000 0.263 199 Q C -0.962 175.039 176.000 0.001 0.000 0.979 199 Q CA 0.280 56.092 55.803 0.014 0.000 0.885 199 Q CB 1.082 29.823 28.738 0.005 0.000 1.218 199 Q HN 0.749 nan 8.270 nan 0.000 0.405 200 M N 4.205 123.798 119.600 -0.012 0.000 2.181 200 M HA 0.333 4.813 4.480 0.000 0.000 0.323 200 M C -0.386 175.876 176.300 -0.064 0.000 1.004 200 M CA -0.158 55.117 55.300 -0.041 0.000 0.941 200 M CB 1.117 33.666 32.600 -0.086 0.000 1.579 200 M HN 0.664 nan 8.290 nan 0.000 0.427 201 K N 2.660 122.992 120.400 -0.114 0.000 2.418 201 K HA 0.332 4.652 4.320 0.000 0.000 0.195 201 K C 0.343 176.864 176.600 -0.133 0.000 1.035 201 K CA 0.373 56.538 56.287 -0.203 0.000 1.003 201 K CB 0.453 32.639 32.500 -0.523 0.000 0.793 201 K HN 0.875 nan 8.250 nan 0.000 0.494 202 G N -0.265 108.499 108.800 -0.059 0.000 2.361 202 G HA2 0.308 4.268 3.960 0.000 0.000 0.299 202 G HA3 0.308 4.268 3.960 0.000 0.000 0.299 202 G C -1.908 172.920 174.900 -0.121 0.000 1.544 202 G CA -0.840 44.232 45.100 -0.048 0.000 0.860 202 G HN -0.133 nan 8.290 nan 0.000 0.610 203 V N 1.000 120.792 119.914 -0.204 0.000 2.577 203 V HA 0.808 4.928 4.120 0.000 0.000 0.303 203 V C 0.078 176.010 176.094 -0.271 0.000 1.042 203 V CA -0.423 61.638 62.300 -0.398 0.000 0.872 203 V CB 1.737 33.190 31.823 -0.617 0.000 0.998 203 V HN 1.386 nan 8.190 nan 0.000 0.423 204 S N 3.474 118.990 115.700 -0.306 0.000 2.526 204 S HA 0.827 5.297 4.470 0.000 0.000 0.293 204 S C -1.021 173.465 174.600 -0.191 0.000 1.092 204 S CA -0.805 57.283 58.200 -0.186 0.000 0.980 204 S CB 2.042 65.168 63.200 -0.124 0.000 1.048 204 S HN 0.396 nan 8.310 nan 0.000 0.483 205 V N 2.961 122.807 119.914 -0.112 0.000 2.304 205 V HA 0.750 4.870 4.120 0.000 0.000 0.278 205 V C 0.976 177.049 176.094 -0.036 0.000 1.018 205 V CA 0.759 63.012 62.300 -0.079 0.000 0.814 205 V CB 0.026 31.816 31.823 -0.054 0.000 1.021 205 V HN 1.608 nan 8.190 nan 0.000 0.440 206 G N 4.966 113.753 108.800 -0.022 0.000 2.593 206 G HA2 -0.196 3.764 3.960 0.000 0.000 0.237 206 G HA3 -0.196 3.764 3.960 0.000 0.000 0.237 206 G C 0.187 175.076 174.900 -0.019 0.000 1.312 206 G CA -0.139 44.957 45.100 -0.005 0.000 0.896 206 G HN 0.733 nan 8.290 nan 0.000 0.574 207 S N 1.289 116.982 115.700 -0.011 0.000 3.965 207 S HA 0.556 5.026 4.470 0.000 0.000 0.195 207 S C 0.348 174.939 174.600 -0.014 0.000 1.449 207 S CA 0.709 58.900 58.200 -0.015 0.000 0.965 207 S CB -0.284 62.910 63.200 -0.010 0.000 1.459 207 S HN 1.933 nan 8.310 nan 0.000 0.476 208 S N -0.446 115.242 115.700 -0.020 0.000 2.465 208 S HA 0.065 4.535 4.470 0.000 0.000 0.186 208 S C -0.431 174.154 174.600 -0.024 0.000 0.839 208 S CA -0.804 57.387 58.200 -0.016 0.000 1.037 208 S CB -0.378 62.817 63.200 -0.008 0.000 1.407 208 S HN 0.145 nan 8.310 nan 0.000 0.396 209 T N 4.140 118.678 114.554 -0.026 0.000 2.972 209 T HA 0.138 4.488 4.350 0.000 0.000 0.245 209 T C 1.244 175.933 174.700 -0.017 0.000 0.977 209 T CA 0.220 62.300 62.100 -0.032 0.000 1.266 209 T CB -0.932 67.926 68.868 -0.017 0.000 0.985 209 T HN 0.749 nan 8.240 nan 0.000 0.605 210 L N 1.364 122.576 121.223 -0.018 0.000 2.607 210 L HA 0.553 4.893 4.340 0.000 0.000 0.228 210 L C 0.114 176.997 176.870 0.022 0.000 1.123 210 L CA 0.333 55.174 54.840 0.002 0.000 0.890 210 L CB -0.285 41.776 42.059 0.003 0.000 1.103 210 L HN 0.326 nan 8.230 nan 0.000 0.468 211 L N -1.720 119.514 121.223 0.019 0.000 2.341 211 L HA 0.352 4.692 4.340 0.000 0.000 0.254 211 L C 0.510 177.419 176.870 0.065 0.000 1.040 211 L CA -1.152 53.735 54.840 0.078 0.000 0.837 211 L CB 1.909 44.059 42.059 0.151 0.000 1.425 211 L HN 0.021 nan 8.230 nan 0.000 0.414 212 c N 1.067 119.759 118.600 0.152 0.000 4.185 212 c HA -0.170 4.400 4.570 0.000 0.000 0.297 212 c C 0.920 175.039 174.090 0.049 0.000 1.463 212 c CA 0.214 56.620 56.329 0.128 0.000 2.032 212 c CB -2.355 40.182 42.510 0.046 0.000 1.282 212 c HN 0.837 nan 8.230 nan 0.000 0.770 213 E N 0.420 120.647 120.200 0.045 0.000 2.408 213 E HA 0.287 4.637 4.350 0.000 0.000 0.259 213 E C 0.987 177.601 176.600 0.024 0.000 1.110 213 E CA 0.518 56.931 56.400 0.022 0.000 0.929 213 E CB 0.183 29.896 29.700 0.022 0.000 0.971 213 E HN 0.530 nan 8.360 nan 0.000 0.438 214 D N -0.231 120.175 120.400 0.008 0.000 2.978 214 D HA -0.176 4.464 4.640 0.000 0.000 0.205 214 D C 0.360 176.665 176.300 0.008 0.000 1.093 214 D CA 1.676 55.681 54.000 0.008 0.000 1.006 214 D CB -1.620 39.191 40.800 0.018 0.000 1.116 214 D HN 0.863 nan 8.370 nan 0.000 0.419 215 G N -0.890 107.913 108.800 0.004 0.000 2.730 215 G HA2 0.206 4.166 3.960 0.000 0.000 0.686 215 G HA3 0.206 4.166 3.960 0.000 0.000 0.686 215 G C 0.219 175.147 174.900 0.047 0.000 1.343 215 G CA -0.003 45.099 45.100 0.004 0.000 0.826 215 G HN 1.449 nan 8.290 nan 0.000 0.582 216 c N -1.185 117.449 118.600 0.056 0.000 3.253 216 c HA 0.840 5.410 4.570 0.000 0.000 0.362 216 c C -0.839 173.317 174.090 0.110 0.000 1.487 216 c CA -1.189 55.214 56.329 0.123 0.000 1.179 216 c CB 0.856 43.515 42.510 0.248 0.000 1.660 216 c HN 1.409 nan 8.230 nan 0.000 0.438 217 L N 1.611 122.936 121.223 0.171 0.000 2.334 217 L HA 0.819 5.159 4.340 0.000 0.000 0.272 217 L C 0.366 177.341 176.870 0.176 0.000 1.020 217 L CA -0.090 54.831 54.840 0.135 0.000 0.812 217 L CB 1.570 43.697 42.059 0.113 0.000 1.264 217 L HN 1.248 nan 8.230 nan 0.000 0.439 218 A N 3.670 126.550 122.820 0.100 0.000 2.411 218 A HA 0.519 4.839 4.320 0.000 0.000 0.285 218 A C -1.413 176.211 177.584 0.066 0.000 1.129 218 A CA -0.430 51.649 52.037 0.069 0.000 0.736 218 A CB 0.832 19.797 19.000 -0.058 0.000 1.186 218 A HN 0.543 nan 8.150 nan 0.000 0.445 219 L N 4.211 125.490 121.223 0.094 0.000 2.276 219 L HA 0.487 4.827 4.340 0.000 0.000 0.286 219 L C -0.710 176.214 176.870 0.090 0.000 1.061 219 L CA -0.097 54.815 54.840 0.119 0.000 0.807 219 L CB 1.356 43.492 42.059 0.128 0.000 1.177 219 L HN 0.421 nan 8.230 nan 0.000 0.429 220 V N 5.135 125.138 119.914 0.147 0.000 2.320 220 V HA 0.187 4.307 4.120 0.000 0.000 0.265 220 V C -0.168 176.008 176.094 0.137 0.000 1.048 220 V CA -0.553 61.823 62.300 0.126 0.000 0.865 220 V CB 0.940 32.870 31.823 0.177 0.000 1.043 220 V HN 0.634 nan 8.190 nan 0.000 0.474 221 D N 3.564 123.995 120.400 0.052 0.000 2.472 221 D HA 0.187 4.827 4.640 0.000 0.000 0.234 221 D C 1.423 177.675 176.300 -0.080 0.000 1.088 221 D CA -0.134 53.867 54.000 0.002 0.000 0.882 221 D CB 1.806 42.639 40.800 0.055 0.000 1.037 221 D HN 0.590 nan 8.370 nan 0.000 0.520 222 T N -0.151 114.245 114.554 -0.263 0.000 3.051 222 T HA -0.016 4.334 4.350 0.000 0.000 0.269 222 T C 1.670 176.329 174.700 -0.068 0.000 1.127 222 T CA 0.784 62.668 62.100 -0.360 0.000 1.107 222 T CB 0.026 68.236 68.868 -1.097 0.000 0.898 222 T HN 0.300 nan 8.240 nan 0.000 0.517 223 G N 0.541 109.302 108.800 -0.065 0.000 2.880 223 G HA2 0.508 4.468 3.960 0.000 0.000 0.209 223 G HA3 0.508 4.468 3.960 0.000 0.000 0.209 223 G C 0.481 175.370 174.900 -0.019 0.000 1.157 223 G CA 0.044 45.122 45.100 -0.036 0.000 0.779 223 G HN 0.821 nan 8.290 nan 0.000 0.539 224 A N 0.153 122.978 122.820 0.008 0.000 2.290 224 A HA 0.639 4.959 4.320 0.000 0.000 0.310 224 A C 1.352 178.907 177.584 -0.049 0.000 1.202 224 A CA -0.086 51.954 52.037 0.006 0.000 0.837 224 A CB 1.116 20.147 19.000 0.052 0.000 1.139 224 A HN 0.086 nan 8.150 nan 0.000 0.509 225 S N 0.805 116.384 115.700 -0.201 0.000 2.383 225 S HA 0.012 4.482 4.470 0.000 0.000 0.227 225 S C 0.227 174.499 174.600 -0.546 0.000 1.026 225 S CA 1.364 59.275 58.200 -0.482 0.000 0.981 225 S CB -0.366 62.255 63.200 -0.965 0.000 0.818 225 S HN 0.724 nan 8.310 nan 0.000 0.472 226 Y N -0.570 119.754 120.300 0.040 0.000 2.772 226 Y HA 0.611 5.161 4.550 0.000 0.000 0.324 226 Y C 0.043 176.001 175.900 0.097 0.000 1.169 226 Y CA -1.413 56.728 58.100 0.068 0.000 1.198 226 Y CB 0.535 38.958 38.460 -0.061 0.000 1.402 226 Y HN -0.114 nan 8.280 nan 0.000 0.577 227 I N 1.634 122.412 120.570 0.345 0.000 2.353 227 I HA 0.354 4.524 4.170 0.000 0.000 0.293 227 I C -0.433 175.866 176.117 0.303 0.000 0.992 227 I CA -0.156 61.295 61.300 0.251 0.000 1.268 227 I CB 1.090 39.233 38.000 0.238 0.000 1.387 227 I HN 0.678 nan 8.210 nan 0.000 0.478 228 S N 4.294 120.153 115.700 0.265 0.000 2.634 228 S HA 0.955 5.425 4.470 0.000 0.000 0.296 228 S C -0.481 174.170 174.600 0.085 0.000 1.104 228 S CA -0.708 57.607 58.200 0.191 0.000 0.920 228 S CB 2.344 65.634 63.200 0.151 0.000 1.111 228 S HN 0.788 nan 8.310 nan 0.000 0.493 229 G N 0.403 109.059 108.800 -0.240 0.000 2.708 229 G HA2 0.611 4.571 3.960 0.000 0.000 0.289 229 G HA3 0.611 4.571 3.960 0.000 0.000 0.289 229 G C -0.455 174.137 174.900 -0.514 0.000 1.416 229 G CA -0.365 44.224 45.100 -0.852 0.000 0.829 229 G HN 1.374 nan 8.290 nan 0.000 0.480 230 S N -0.858 114.513 115.700 -0.549 0.000 2.576 230 S HA 0.185 4.655 4.470 0.000 0.000 0.272 230 S C 1.480 175.955 174.600 -0.209 0.000 1.352 230 S CA 0.860 58.896 58.200 -0.272 0.000 1.021 230 S CB 0.913 63.983 63.200 -0.217 0.000 0.887 230 S HN 0.596 nan 8.310 nan 0.000 0.542 231 T N 2.469 116.962 114.554 -0.100 0.000 2.720 231 T HA -0.119 4.231 4.350 0.000 0.000 0.268 231 T C 2.092 176.759 174.700 -0.055 0.000 1.037 231 T CA 1.941 64.014 62.100 -0.046 0.000 1.144 231 T CB -0.696 68.169 68.868 -0.005 0.000 0.864 231 T HN 0.682 nan 8.240 nan 0.000 0.444 232 S N 1.493 117.155 115.700 -0.064 0.000 2.348 232 S HA -0.098 4.372 4.470 0.000 0.000 0.221 232 S C 2.545 177.106 174.600 -0.066 0.000 1.033 232 S CA 1.257 59.430 58.200 -0.046 0.000 1.010 232 S CB -0.469 62.711 63.200 -0.033 0.000 0.891 232 S HN 0.478 nan 8.310 nan 0.000 0.442 233 S N 1.721 117.343 115.700 -0.129 0.000 2.359 233 S HA -0.069 4.401 4.470 0.000 0.000 0.224 233 S C 1.815 176.329 174.600 -0.142 0.000 1.035 233 S CA 1.077 59.192 58.200 -0.142 0.000 1.018 233 S CB -0.440 62.531 63.200 -0.382 0.000 0.876 233 S HN 0.310 nan 8.310 nan 0.000 0.448 234 I N 1.938 122.377 120.570 -0.218 0.000 2.252 234 I HA -0.085 4.085 4.170 0.000 0.000 0.245 234 I C 2.462 178.474 176.117 -0.176 0.000 1.102 234 I CA 1.128 62.303 61.300 -0.207 0.000 1.385 234 I CB -1.500 36.372 38.000 -0.213 0.000 1.064 234 I HN 0.257 nan 8.210 nan 0.000 0.414 235 E N 0.940 121.094 120.200 -0.077 0.000 2.058 235 E HA -0.267 4.083 4.350 0.000 0.000 0.194 235 E C 2.163 178.751 176.600 -0.021 0.000 0.997 235 E CA 1.244 57.638 56.400 -0.010 0.000 0.801 235 E CB -0.246 29.472 29.700 0.030 0.000 0.746 235 E HN 0.472 nan 8.360 nan 0.000 0.450 236 K N 0.757 121.147 120.400 -0.018 0.000 2.026 236 K HA -0.094 4.226 4.320 0.000 0.000 0.208 236 K C 2.395 178.993 176.600 -0.003 0.000 1.048 236 K CA 0.812 57.100 56.287 0.002 0.000 0.929 236 K CB -0.214 32.297 32.500 0.019 0.000 0.713 236 K HN 0.055 nan 8.250 nan 0.000 0.439 237 L N 0.472 121.689 121.223 -0.010 0.000 2.017 237 L HA -0.189 4.151 4.340 0.000 0.000 0.208 237 L C 2.235 179.072 176.870 -0.056 0.000 1.073 237 L CA 1.154 55.988 54.840 -0.010 0.000 0.745 237 L CB -0.131 41.949 42.059 0.035 0.000 0.894 237 L HN 0.311 nan 8.230 nan 0.000 0.432 238 M N -0.198 119.322 119.600 -0.134 0.000 2.296 238 M HA -0.189 4.291 4.480 0.000 0.000 0.265 238 M C 2.109 178.399 176.300 -0.016 0.000 1.064 238 M CA 1.734 56.944 55.300 -0.150 0.000 1.109 238 M CB -1.055 31.293 32.600 -0.421 0.000 1.396 238 M HN 0.487 nan 8.290 nan 0.000 0.430 239 E N 0.447 120.648 120.200 0.001 0.000 2.106 239 E HA -0.108 4.242 4.350 0.000 0.000 0.192 239 E C 1.857 178.473 176.600 0.028 0.000 0.984 239 E CA 1.395 57.813 56.400 0.029 0.000 0.806 239 E CB -0.265 29.451 29.700 0.026 0.000 0.750 239 E HN 0.370 nan 8.360 nan 0.000 0.458 240 A N 1.105 123.936 122.820 0.018 0.000 2.119 240 A HA 0.048 4.368 4.320 0.000 0.000 0.217 240 A C 2.114 179.720 177.584 0.036 0.000 1.153 240 A CA 0.650 52.700 52.037 0.022 0.000 0.692 240 A CB -0.308 18.699 19.000 0.012 0.000 0.799 240 A HN 0.315 nan 8.150 nan 0.000 0.458 241 L N -1.890 119.359 121.223 0.043 0.000 2.513 241 L HA 0.236 4.576 4.340 0.000 0.000 0.222 241 L C 1.609 178.526 176.870 0.079 0.000 1.096 241 L CA 0.547 55.432 54.840 0.075 0.000 0.857 241 L CB -0.103 42.015 42.059 0.099 0.000 1.026 241 L HN 0.518 nan 8.230 nan 0.000 0.469 242 G N 0.901 109.741 108.800 0.067 0.000 2.147 242 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 242 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 242 G C 0.305 175.258 174.900 0.089 0.000 1.005 242 G CA 0.132 45.273 45.100 0.069 0.000 0.713 242 G HN 0.482 nan 8.290 nan 0.000 0.515 243 A N -0.490 122.399 122.820 0.115 0.000 2.304 243 A HA 0.753 5.073 4.320 0.000 0.000 0.271 243 A C 0.478 178.180 177.584 0.197 0.000 1.091 243 A CA -0.020 52.117 52.037 0.167 0.000 0.812 243 A CB 0.648 19.776 19.000 0.214 0.000 1.056 243 A HN 0.393 nan 8.150 nan 0.000 0.489 244 K N 1.368 121.860 120.400 0.155 0.000 2.206 244 K HA 0.260 4.580 4.320 0.000 0.000 0.264 244 K C -0.428 176.109 176.600 -0.105 0.000 0.967 244 K CA -0.812 55.507 56.287 0.052 0.000 0.844 244 K CB 1.532 34.031 32.500 -0.002 0.000 1.099 244 K HN 0.546 nan 8.250 nan 0.000 0.441 245 K N 4.361 124.598 120.400 -0.273 0.000 2.349 245 K HA 0.149 4.469 4.320 0.000 0.000 0.288 245 K C -0.315 175.986 176.600 -0.498 0.000 1.058 245 K CA 0.305 56.107 56.287 -0.808 0.000 0.953 245 K CB 0.547 32.704 32.500 -0.571 0.000 0.997 245 K HN 0.592 nan 8.250 nan 0.000 0.477 246 R N 2.941 123.117 120.500 -0.539 0.000 2.893 246 R HA 0.305 4.645 4.340 0.000 0.000 0.223 246 R C 1.640 177.712 176.300 -0.380 0.000 1.433 246 R CA -0.769 55.117 56.100 -0.356 0.000 1.063 246 R CB 0.314 30.444 30.300 -0.283 0.000 1.758 246 R HN 0.529 nan 8.270 nan 0.000 0.524 247 L N 0.068 121.039 121.223 -0.421 0.000 1.976 247 L HA -0.145 4.195 4.340 0.000 0.000 0.209 247 L C 1.416 177.971 176.870 -0.527 0.000 1.071 247 L CA 1.890 56.368 54.840 -0.602 0.000 0.746 247 L CB -0.035 41.414 42.059 -1.017 0.000 0.890 247 L HN 0.548 nan 8.230 nan 0.000 0.432 248 F N -1.343 118.542 119.950 -0.109 0.000 2.720 248 F HA 0.095 4.622 4.527 0.000 0.000 0.301 248 F C 0.645 176.344 175.800 -0.169 0.000 1.103 248 F CA -0.807 57.151 58.000 -0.071 0.000 1.291 248 F CB 0.319 39.316 39.000 -0.004 0.000 1.086 248 F HN 0.258 nan 8.300 nan 0.000 0.592 249 D N -1.953 118.346 120.400 -0.168 0.000 2.867 249 D HA 0.236 4.876 4.640 0.000 0.000 0.308 249 D C -1.576 174.503 176.300 -0.368 0.000 1.202 249 D CA -0.781 52.971 54.000 -0.414 0.000 1.035 249 D CB 0.765 41.327 40.800 -0.396 0.000 1.427 249 D HN -0.140 nan 8.370 nan 0.000 0.570 250 Y N -0.599 119.533 120.300 -0.280 0.000 2.391 250 Y HA 0.507 5.057 4.550 0.000 0.000 0.341 250 Y C 0.146 176.012 175.900 -0.057 0.000 0.965 250 Y CA -0.842 57.183 58.100 -0.126 0.000 1.067 250 Y CB 2.214 40.624 38.460 -0.082 0.000 1.199 250 Y HN 0.475 nan 8.280 nan 0.000 0.450 251 V N 1.145 121.108 119.914 0.082 0.000 3.204 251 V HA 0.937 5.057 4.120 0.000 0.000 0.316 251 V C -1.066 175.090 176.094 0.103 0.000 1.160 251 V CA -0.980 61.365 62.300 0.076 0.000 1.044 251 V CB 1.837 33.671 31.823 0.018 0.000 1.136 251 V HN 0.536 nan 8.190 nan 0.000 0.455 252 V N -0.084 119.883 119.914 0.089 0.000 3.204 252 V HA 0.539 4.659 4.120 0.000 0.000 0.298 252 V C -0.806 175.327 176.094 0.065 0.000 1.328 252 V CA -0.965 61.387 62.300 0.087 0.000 1.035 252 V CB 2.563 34.452 31.823 0.110 0.000 1.095 252 V HN 1.065 nan 8.190 nan 0.000 0.442 253 K N 2.219 122.653 120.400 0.056 0.000 2.447 253 K HA 0.164 4.484 4.320 0.000 0.000 0.281 253 K C 0.904 177.537 176.600 0.056 0.000 1.031 253 K CA 0.561 56.877 56.287 0.048 0.000 1.019 253 K CB 0.118 32.645 32.500 0.045 0.000 0.918 253 K HN 0.770 nan 8.250 nan 0.000 0.476 254 c N 2.395 121.025 118.600 0.049 0.000 2.401 254 c HA -0.185 4.385 4.570 0.000 0.000 0.276 254 c C 2.154 176.299 174.090 0.091 0.000 1.233 254 c CA 1.326 57.686 56.329 0.051 0.000 1.753 254 c CB -0.967 41.553 42.510 0.017 0.000 2.029 254 c HN 0.975 nan 8.230 nan 0.000 0.478 255 N N 1.253 120.013 118.700 0.100 0.000 2.443 255 N HA -0.173 4.567 4.740 0.000 0.000 0.184 255 N C 1.149 176.716 175.510 0.096 0.000 1.037 255 N CA 1.326 54.451 53.050 0.124 0.000 0.896 255 N CB -0.581 37.959 38.487 0.089 0.000 0.959 255 N HN 0.669 nan 8.380 nan 0.000 0.442 256 E N -0.038 120.208 120.200 0.077 0.000 2.400 256 E HA 0.076 4.426 4.350 0.000 0.000 0.195 256 E C 1.966 178.604 176.600 0.063 0.000 1.012 256 E CA 0.274 56.712 56.400 0.064 0.000 0.875 256 E CB -0.028 29.708 29.700 0.059 0.000 0.859 256 E HN 0.504 nan 8.360 nan 0.000 0.498 257 G N 2.761 111.603 108.800 0.069 0.000 2.514 257 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 257 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 257 G C -0.816 174.094 174.900 0.016 0.000 1.198 257 G CA 0.709 45.834 45.100 0.042 0.000 0.780 257 G HN 0.221 nan 8.290 nan 0.000 0.565 258 P HA -0.080 nan 4.420 nan 0.000 0.220 258 P C 1.870 179.176 177.300 0.009 0.000 1.144 258 P CA 2.062 65.184 63.100 0.037 0.000 0.800 258 P CB -0.179 31.566 31.700 0.076 0.000 0.772 259 T N -5.183 109.383 114.554 0.020 0.000 3.069 259 T HA 0.178 4.528 4.350 0.000 0.000 0.252 259 T C 0.632 175.352 174.700 0.034 0.000 1.053 259 T CA -0.197 61.916 62.100 0.021 0.000 0.964 259 T CB -0.722 68.160 68.868 0.024 0.000 1.005 259 T HN -0.086 nan 8.240 nan 0.000 0.532 260 L N 3.178 124.423 121.223 0.037 0.000 2.506 260 L HA 0.274 4.614 4.340 0.000 0.000 0.281 260 L C -1.592 175.345 176.870 0.112 0.000 1.228 260 L CA -1.757 53.137 54.840 0.090 0.000 0.850 260 L CB -0.053 42.078 42.059 0.121 0.000 1.110 260 L HN 0.144 nan 8.230 nan 0.000 0.496 261 P HA 0.065 nan 4.420 nan 0.000 0.272 261 P C -1.045 176.366 177.300 0.186 0.000 1.240 261 P CA -0.510 62.662 63.100 0.121 0.000 0.791 261 P CB 0.634 32.383 31.700 0.082 0.000 0.978 262 D N 0.298 120.771 120.400 0.123 0.000 2.362 262 D HA 0.329 4.969 4.640 0.000 0.000 0.242 262 D C 0.201 176.544 176.300 0.071 0.000 1.132 262 D CA 0.386 54.468 54.000 0.136 0.000 0.907 262 D CB 0.341 41.184 40.800 0.072 0.000 1.195 262 D HN 0.243 nan 8.370 nan 0.000 0.429 263 I N 0.949 121.552 120.570 0.055 0.000 2.447 263 I HA 0.185 4.355 4.170 0.000 0.000 0.287 263 I C -0.358 175.663 176.117 -0.160 0.000 1.023 263 I CA -0.506 60.711 61.300 -0.140 0.000 1.083 263 I CB 1.675 39.524 38.000 -0.251 0.000 1.245 263 I HN 0.047 nan 8.210 nan 0.000 0.434 264 S N 5.283 120.794 115.700 -0.315 0.000 2.532 264 S HA 0.704 5.175 4.470 0.000 0.000 0.301 264 S C -0.887 173.405 174.600 -0.514 0.000 1.083 264 S CA -0.485 57.584 58.200 -0.218 0.000 1.025 264 S CB 1.433 64.562 63.200 -0.117 0.000 1.056 264 S HN 0.290 nan 8.310 nan 0.000 0.494 265 F N 1.793 121.752 119.950 0.015 0.000 2.460 265 F HA 0.276 4.803 4.527 -0.000 0.000 0.341 265 F C 0.258 176.085 175.800 0.044 0.000 1.130 265 F CA -0.749 57.216 58.000 -0.059 0.000 0.962 265 F CB 0.953 39.883 39.000 -0.118 0.000 1.171 265 F HN 0.559 nan 8.300 nan 0.000 0.436 266 H N 5.464 124.554 119.070 0.033 0.000 2.934 266 H HA 0.472 5.028 4.556 0.000 0.000 0.273 266 H C -1.102 174.261 175.328 0.058 0.000 1.121 266 H CA -0.150 55.926 56.048 0.047 0.000 1.451 266 H CB 0.212 29.967 29.762 -0.012 0.000 1.469 266 H HN 0.594 nan 8.280 nan 0.000 0.476 267 L N 3.430 124.909 121.223 0.427 0.000 2.376 267 L HA 0.285 4.625 4.340 0.000 0.000 0.275 267 L C 1.090 178.155 176.870 0.324 0.000 0.987 267 L CA -0.770 54.221 54.840 0.252 0.000 0.828 267 L CB 2.034 44.109 42.059 0.028 0.000 1.249 267 L HN 0.835 nan 8.230 nan 0.000 0.409 268 G N 1.987 110.916 108.800 0.214 0.000 2.379 268 G HA2 -0.115 3.845 3.960 0.000 0.000 0.297 268 G HA3 -0.115 3.845 3.960 0.000 0.000 0.297 268 G C 0.961 176.011 174.900 0.249 0.000 1.004 268 G CA 0.893 46.113 45.100 0.200 0.000 0.921 268 G HN 1.448 nan 8.290 nan 0.000 0.511 269 G N -1.942 107.064 108.800 0.343 0.000 2.143 269 G HA2 -0.132 3.828 3.960 0.000 0.000 0.249 269 G HA3 -0.132 3.828 3.960 0.000 0.000 0.249 269 G C 0.145 175.151 174.900 0.176 0.000 0.981 269 G CA 1.127 46.443 45.100 0.359 0.000 0.665 269 G HN 1.276 nan 8.290 nan 0.000 0.528 270 K N 0.517 120.990 120.400 0.121 0.000 2.482 270 K HA 0.553 4.873 4.320 0.000 0.000 0.251 270 K C -0.564 175.890 176.600 -0.242 0.000 0.936 270 K CA -0.698 55.500 56.287 -0.148 0.000 0.791 270 K CB 1.211 33.578 32.500 -0.221 0.000 1.213 270 K HN 0.062 nan 8.250 nan 0.000 0.428 271 E N 2.735 122.692 120.200 -0.405 0.000 2.229 271 E HA 0.125 4.475 4.350 0.000 0.000 0.283 271 E C -0.779 175.600 176.600 -0.367 0.000 1.030 271 E CA -0.248 55.972 56.400 -0.301 0.000 0.836 271 E CB 0.673 30.207 29.700 -0.277 0.000 1.068 271 E HN 0.405 nan 8.360 nan 0.000 0.401 272 Y N 1.191 121.428 120.300 -0.106 0.000 2.434 272 Y HA 0.168 4.718 4.550 0.000 0.000 0.341 272 Y C 0.472 176.507 175.900 0.225 0.000 0.965 272 Y CA -0.438 57.589 58.100 -0.122 0.000 1.205 272 Y CB 1.161 39.377 38.460 -0.406 0.000 1.121 272 Y HN 0.108 nan 8.280 nan 0.000 0.507 273 T N 5.505 120.244 114.554 0.309 0.000 2.767 273 T HA 0.528 4.878 4.350 0.000 0.000 0.288 273 T C -0.147 174.718 174.700 0.276 0.000 0.963 273 T CA -0.589 61.661 62.100 0.251 0.000 1.019 273 T CB 0.379 69.309 68.868 0.104 0.000 0.923 273 T HN 0.355 nan 8.240 nan 0.000 0.468 274 L N 2.851 124.251 121.223 0.296 0.000 2.317 274 L HA 0.503 4.843 4.340 0.000 0.000 0.281 274 L C 0.640 177.681 176.870 0.285 0.000 1.024 274 L CA -0.838 54.169 54.840 0.279 0.000 0.810 274 L CB 1.802 44.105 42.059 0.407 0.000 1.240 274 L HN 0.570 nan 8.230 nan 0.000 0.427 275 T N -0.334 114.334 114.554 0.190 0.000 2.927 275 T HA 0.097 4.447 4.350 0.000 0.000 0.281 275 T C 1.244 175.941 174.700 -0.005 0.000 0.998 275 T CA -0.189 61.983 62.100 0.121 0.000 1.019 275 T CB 1.741 70.624 68.868 0.025 0.000 1.061 275 T HN 0.832 nan 8.240 nan 0.000 0.518 276 S N 1.273 116.865 115.700 -0.179 0.000 2.387 276 S HA -0.201 4.269 4.470 0.000 0.000 0.230 276 S C 2.327 176.631 174.600 -0.494 0.000 1.035 276 S CA 1.155 58.958 58.200 -0.662 0.000 1.014 276 S CB -0.828 62.177 63.200 -0.325 0.000 0.836 276 S HN 0.778 nan 8.310 nan 0.000 0.466 277 A N 2.349 125.037 122.820 -0.219 0.000 1.978 277 A HA -0.144 4.176 4.320 0.000 0.000 0.220 277 A C 1.962 179.455 177.584 -0.152 0.000 1.170 277 A CA 1.695 53.643 52.037 -0.148 0.000 0.636 277 A CB -0.773 18.181 19.000 -0.077 0.000 0.810 277 A HN 0.588 nan 8.150 nan 0.000 0.448 278 D N -1.551 118.785 120.400 -0.106 0.000 2.224 278 D HA -0.088 4.552 4.640 0.000 0.000 0.205 278 D C 1.220 177.551 176.300 0.051 0.000 0.965 278 D CA 1.670 55.657 54.000 -0.023 0.000 0.852 278 D CB -0.154 40.682 40.800 0.059 0.000 0.947 278 D HN 0.865 nan 8.370 nan 0.000 0.494 279 Y N -0.874 119.438 120.300 0.019 0.000 2.527 279 Y HA 0.374 4.924 4.550 0.000 0.000 0.247 279 Y C 0.022 175.964 175.900 0.071 0.000 1.138 279 Y CA -0.808 57.331 58.100 0.065 0.000 1.228 279 Y CB 0.083 38.638 38.460 0.158 0.000 1.252 279 Y HN -0.212 nan 8.280 nan 0.000 0.531 280 V N -0.070 119.748 119.914 -0.160 0.000 2.540 280 V HA 0.526 4.646 4.120 0.000 0.000 0.302 280 V C -1.208 174.859 176.094 -0.045 0.000 1.035 280 V CA -1.183 61.117 62.300 0.000 0.000 0.873 280 V CB 0.958 32.742 31.823 -0.065 0.000 0.992 280 V HN 0.101 nan 8.190 nan 0.000 0.428 281 F N 4.351 124.337 119.950 0.060 0.000 2.541 281 F HA 0.397 4.924 4.527 0.000 0.000 0.347 281 F C 0.925 176.716 175.800 -0.016 0.000 1.242 281 F CA 0.110 58.131 58.000 0.035 0.000 1.123 281 F CB 0.451 39.488 39.000 0.062 0.000 1.354 281 F HN 0.619 nan 8.300 nan 0.000 0.621 282 Q N 2.712 122.533 119.800 0.034 0.000 2.641 282 Q HA 0.062 4.402 4.340 0.000 0.000 0.225 282 Q C 0.610 176.545 176.000 -0.107 0.000 1.309 282 Q CA 0.449 56.222 55.803 -0.050 0.000 0.935 282 Q CB -0.116 28.580 28.738 -0.069 0.000 1.557 282 Q HN 0.613 nan 8.270 nan 0.000 0.563 283 E N 0.262 120.417 120.200 -0.075 0.000 2.474 283 E HA 0.159 4.509 4.350 0.000 0.000 0.195 283 E C -0.280 176.209 176.600 -0.185 0.000 1.039 283 E CA -0.044 56.301 56.400 -0.093 0.000 0.881 283 E CB 0.644 30.337 29.700 -0.012 0.000 0.970 283 E HN 0.424 nan 8.360 nan 0.000 0.486 284 S N -1.470 114.043 115.700 -0.312 0.000 2.656 284 S HA 0.227 4.697 4.470 0.000 0.000 0.265 284 S C -1.572 172.754 174.600 -0.457 0.000 1.110 284 S CA -0.653 57.337 58.200 -0.351 0.000 0.821 284 S CB 0.200 63.325 63.200 -0.125 0.000 1.099 284 S HN 0.107 nan 8.310 nan 0.000 0.471 285 Y N 0.909 121.218 120.300 0.016 0.000 2.527 285 Y HA 0.451 5.001 4.550 -0.000 0.000 0.247 285 Y C 1.280 177.188 175.900 0.013 0.000 1.138 285 Y CA 0.032 58.140 58.100 0.013 0.000 1.228 285 Y CB 0.422 38.887 38.460 0.008 0.000 1.252 285 Y HN 0.548 nan 8.280 nan 0.000 0.531 286 S N 0.795 116.560 115.700 0.108 0.000 2.560 286 S HA 0.027 4.497 4.470 0.000 0.000 0.284 286 S C 1.470 176.106 174.600 0.059 0.000 1.327 286 S CA 0.415 58.659 58.200 0.073 0.000 1.055 286 S CB 0.624 63.849 63.200 0.041 0.000 0.868 286 S HN 0.444 nan 8.310 nan 0.000 0.506 287 S N 3.439 119.170 115.700 0.052 0.000 2.593 287 S HA 0.196 4.666 4.470 0.000 0.000 0.217 287 S C 0.784 175.402 174.600 0.030 0.000 0.966 287 S CA -0.065 58.160 58.200 0.042 0.000 0.914 287 S CB -0.171 63.051 63.200 0.037 0.000 0.776 287 S HN 0.780 nan 8.310 nan 0.000 0.523 288 K N 0.725 121.141 120.400 0.026 0.000 2.437 288 K HA 0.325 4.645 4.320 0.000 0.000 0.205 288 K C -0.267 176.341 176.600 0.013 0.000 1.026 288 K CA 0.020 56.318 56.287 0.018 0.000 1.153 288 K CB 0.390 32.900 32.500 0.016 0.000 0.863 288 K HN 0.284 nan 8.250 nan 0.000 0.502 289 K N 0.992 121.401 120.400 0.016 0.000 2.477 289 K HA 0.457 4.777 4.320 0.000 0.000 0.255 289 K C -0.961 175.646 176.600 0.013 0.000 0.952 289 K CA -0.737 55.556 56.287 0.009 0.000 0.826 289 K CB 2.245 34.747 32.500 0.004 0.000 1.331 289 K HN -0.103 nan 8.250 nan 0.000 0.437 290 L N 1.170 122.398 121.223 0.008 0.000 2.322 290 L HA 0.510 4.850 4.340 0.000 0.000 0.279 290 L C -0.682 176.200 176.870 0.021 0.000 1.036 290 L CA -0.979 53.870 54.840 0.014 0.000 0.807 290 L CB 1.607 43.667 42.059 0.003 0.000 1.226 290 L HN 0.565 nan 8.230 nan 0.000 0.433 291 c N 1.129 119.754 118.600 0.043 0.000 2.369 291 c HA 0.449 5.019 4.570 0.000 0.000 0.322 291 c C 0.590 174.744 174.090 0.106 0.000 1.258 291 c CA -0.531 55.840 56.329 0.069 0.000 1.487 291 c CB 1.560 44.112 42.510 0.069 0.000 2.165 291 c HN 0.766 nan 8.230 nan 0.000 0.483 292 T N 4.756 119.380 114.554 0.116 0.000 2.918 292 T HA 0.366 4.716 4.350 0.000 0.000 0.302 292 T C -0.098 174.805 174.700 0.339 0.000 1.045 292 T CA -0.054 62.127 62.100 0.136 0.000 1.114 292 T CB 0.339 69.193 68.868 -0.023 0.000 0.965 292 T HN 0.406 nan 8.240 nan 0.000 0.540 293 L N 1.718 123.130 121.223 0.315 0.000 2.309 293 L HA 0.526 4.866 4.340 0.000 0.000 0.282 293 L C 1.056 178.244 176.870 0.530 0.000 1.036 293 L CA -1.124 53.973 54.840 0.429 0.000 0.806 293 L CB 1.247 43.518 42.059 0.354 0.000 1.220 293 L HN 0.765 nan 8.230 nan 0.000 0.429 294 A N 4.756 127.966 122.820 0.649 0.000 2.281 294 A HA 0.369 4.689 4.320 0.000 0.000 0.231 294 A C 0.362 178.297 177.584 0.584 0.000 1.317 294 A CA 0.252 52.743 52.037 0.758 0.000 0.959 294 A CB -0.812 18.563 19.000 0.625 0.000 0.900 294 A HN 0.570 nan 8.150 nan 0.000 0.497 295 I N -0.117 120.745 120.570 0.487 0.000 2.466 295 I HA 0.375 4.545 4.170 0.000 0.000 0.289 295 I C -0.291 176.079 176.117 0.423 0.000 1.026 295 I CA -0.446 61.089 61.300 0.392 0.000 1.078 295 I CB 1.575 39.715 38.000 0.233 0.000 1.249 295 I HN 0.328 nan 8.210 nan 0.000 0.429 296 H N 3.278 122.393 119.070 0.076 0.000 2.864 296 H HA 0.719 5.275 4.556 0.000 0.000 0.354 296 H C -0.560 174.805 175.328 0.062 0.000 1.208 296 H CA -1.235 54.852 56.048 0.065 0.000 1.191 296 H CB 2.322 32.092 29.762 0.014 0.000 1.889 296 H HN 0.632 nan 8.280 nan 0.000 0.574 297 A N 1.467 124.423 122.820 0.225 0.000 2.301 297 A HA 0.547 4.867 4.320 0.000 0.000 0.312 297 A C -0.620 177.037 177.584 0.122 0.000 1.182 297 A CA -0.315 51.790 52.037 0.114 0.000 0.826 297 A CB 0.502 19.591 19.000 0.149 0.000 1.134 297 A HN 0.516 nan 8.150 nan 0.000 0.501 298 M N 2.738 122.369 119.600 0.051 0.000 2.310 298 M HA 0.265 4.745 4.480 0.000 0.000 0.242 298 M C -2.318 173.990 176.300 0.014 0.000 1.000 298 M CA -0.533 54.805 55.300 0.064 0.000 0.970 298 M CB 1.745 34.405 32.600 0.101 0.000 2.191 298 M HN 0.571 nan 8.290 nan 0.000 0.470 299 D N 5.956 126.368 120.400 0.019 0.000 2.422 299 D HA 0.337 4.977 4.640 0.000 0.000 0.227 299 D C -0.163 176.148 176.300 0.018 0.000 1.190 299 D CA 0.264 54.264 54.000 0.001 0.000 0.905 299 D CB 0.554 41.356 40.800 0.003 0.000 1.034 299 D HN 0.633 nan 8.370 nan 0.000 0.507 300 I N 5.121 125.701 120.570 0.017 0.000 2.379 300 I HA 0.108 4.278 4.170 0.000 0.000 0.290 300 I C -1.697 174.434 176.117 0.024 0.000 1.063 300 I CA -1.558 59.761 61.300 0.033 0.000 1.351 300 I CB 0.748 38.775 38.000 0.045 0.000 1.410 300 I HN 0.016 nan 8.210 nan 0.000 0.505 301 P HA 0.251 nan 4.420 nan 0.000 0.274 301 P C -2.627 174.682 177.300 0.016 0.000 1.237 301 P CA -1.475 61.635 63.100 0.017 0.000 0.793 301 P CB -0.087 31.622 31.700 0.015 0.000 0.977 302 P HA 0.075 nan 4.420 nan 0.000 0.271 302 P C -1.328 175.976 177.300 0.006 0.000 1.233 302 P CA -0.708 62.397 63.100 0.009 0.000 0.789 302 P CB -0.702 31.001 31.700 0.005 0.000 0.951 303 P HA -0.052 nan 4.420 nan 0.000 0.230 303 P C 0.953 178.258 177.300 0.007 0.000 1.168 303 P CA 1.116 64.217 63.100 0.001 0.000 0.793 303 P CB -0.117 31.578 31.700 -0.007 0.000 0.851 304 T N -0.426 114.138 114.554 0.015 0.000 2.720 304 T HA 0.002 4.352 4.350 0.000 0.000 0.268 304 T C 1.303 176.025 174.700 0.037 0.000 1.037 304 T CA 1.653 63.770 62.100 0.028 0.000 1.144 304 T CB -0.629 68.265 68.868 0.043 0.000 0.864 304 T HN 0.264 nan 8.240 nan 0.000 0.444 305 G N 0.891 109.711 108.800 0.033 0.000 2.820 305 G HA2 0.568 4.528 3.960 0.000 0.000 0.291 305 G HA3 0.568 4.528 3.960 0.000 0.000 0.291 305 G C -2.942 171.972 174.900 0.023 0.000 1.323 305 G CA -1.664 43.456 45.100 0.033 0.000 1.055 305 G HN 0.019 nan 8.290 nan 0.000 0.520 306 P HA 0.299 nan 4.420 nan 0.000 0.266 306 P C -0.227 177.096 177.300 0.038 0.000 1.195 306 P CA 0.478 63.586 63.100 0.013 0.000 0.768 306 P CB 1.191 32.892 31.700 0.001 0.000 0.838 307 T N 1.758 116.334 114.554 0.037 0.000 2.893 307 T HA 0.414 4.764 4.350 0.000 0.000 0.337 307 T C -1.761 173.012 174.700 0.121 0.000 1.587 307 T CA -0.618 61.549 62.100 0.111 0.000 1.066 307 T CB 0.151 69.085 68.868 0.112 0.000 1.414 307 T HN 0.094 nan 8.240 nan 0.000 0.488 308 W N 1.912 123.230 121.300 0.030 0.000 2.253 308 W HA 0.716 5.376 4.660 0.000 0.000 0.348 308 W C 0.295 176.815 176.519 0.002 0.000 1.229 308 W CA -0.196 57.167 57.345 0.030 0.000 1.335 308 W CB 0.956 30.439 29.460 0.038 0.000 1.165 308 W HN 0.859 nan 8.180 nan 0.000 0.631 309 A N 2.551 125.523 122.820 0.253 0.000 2.343 309 A HA 0.699 5.019 4.320 0.000 0.000 0.308 309 A C -1.474 176.137 177.584 0.044 0.000 1.092 309 A CA -0.792 51.319 52.037 0.124 0.000 0.751 309 A CB 0.592 19.662 19.000 0.117 0.000 1.203 309 A HN 0.613 nan 8.150 nan 0.000 0.452 310 L N 3.800 124.968 121.223 -0.091 0.000 2.270 310 L HA 0.520 4.860 4.340 0.000 0.000 0.286 310 L C 0.970 177.812 176.870 -0.045 0.000 1.059 310 L CA -0.282 54.411 54.840 -0.244 0.000 0.839 310 L CB 0.912 42.547 42.059 -0.706 0.000 1.221 310 L HN 0.882 nan 8.230 nan 0.000 0.431 311 G N 1.164 109.992 108.800 0.046 0.000 2.782 311 G HA2 0.466 4.426 3.960 0.000 0.000 0.201 311 G HA3 0.466 4.426 3.960 0.000 0.000 0.201 311 G C 0.974 175.947 174.900 0.122 0.000 1.374 311 G CA 0.220 45.365 45.100 0.075 0.000 1.039 311 G HN 0.575 nan 8.290 nan 0.000 0.576 312 A N -1.026 121.870 122.820 0.125 0.000 1.958 312 A HA -0.101 4.219 4.320 0.000 0.000 0.221 312 A C 2.402 180.070 177.584 0.141 0.000 1.178 312 A CA 2.895 55.035 52.037 0.172 0.000 0.642 312 A CB -1.295 17.760 19.000 0.092 0.000 0.816 312 A HN 0.552 nan 8.150 nan 0.000 0.453 313 T N -1.351 113.297 114.554 0.158 0.000 2.759 313 T HA -0.149 4.201 4.350 0.000 0.000 0.269 313 T C 1.566 176.360 174.700 0.156 0.000 1.042 313 T CA 1.640 63.845 62.100 0.175 0.000 1.140 313 T CB -0.327 68.702 68.868 0.269 0.000 0.864 313 T HN 0.516 nan 8.240 nan 0.000 0.455 314 F N 1.025 120.979 119.950 0.006 0.000 2.179 314 F HA 0.219 4.746 4.527 0.000 0.000 0.292 314 F C 1.919 177.725 175.800 0.010 0.000 1.089 314 F CA 0.553 58.537 58.000 -0.027 0.000 1.295 314 F CB -0.197 38.703 39.000 -0.167 0.000 1.041 314 F HN 0.019 nan 8.300 nan 0.000 0.487 315 I N 0.071 120.725 120.570 0.139 0.000 2.454 315 I HA -0.265 3.905 4.170 0.000 0.000 0.254 315 I C 2.407 178.474 176.117 -0.084 0.000 1.156 315 I CA 0.984 62.288 61.300 0.006 0.000 1.433 315 I CB -0.515 37.386 38.000 -0.166 0.000 1.082 315 I HN 0.077 nan 8.210 nan 0.000 0.432 316 R N 0.822 121.285 120.500 -0.061 0.000 2.139 316 R HA -0.228 4.112 4.340 0.000 0.000 0.243 316 R C 2.257 178.468 176.300 -0.147 0.000 1.145 316 R CA 1.565 57.616 56.100 -0.081 0.000 0.976 316 R CB -0.149 30.129 30.300 -0.037 0.000 0.866 316 R HN 0.325 nan 8.270 nan 0.000 0.449 317 K N -0.741 119.479 120.400 -0.300 0.000 2.242 317 K HA 0.044 4.364 4.320 0.000 0.000 0.200 317 K C -0.409 175.745 176.600 -0.743 0.000 1.050 317 K CA 0.444 56.385 56.287 -0.576 0.000 0.981 317 K CB 0.466 32.453 32.500 -0.855 0.000 0.795 317 K HN -0.087 nan 8.250 nan 0.000 0.477 318 F N 1.075 120.903 119.950 -0.203 0.000 2.434 318 F HA 0.228 4.755 4.527 -0.000 0.000 0.355 318 F C -0.438 175.444 175.800 0.137 0.000 1.115 318 F CA -1.405 56.558 58.000 -0.062 0.000 1.010 318 F CB 0.718 39.552 39.000 -0.276 0.000 1.234 318 F HN -0.094 nan 8.300 nan 0.000 0.439 319 Y N 2.726 123.183 120.300 0.261 0.000 2.805 319 Y HA 0.114 4.664 4.550 0.000 0.000 0.337 319 Y C 0.205 176.272 175.900 0.279 0.000 1.252 319 Y CA 0.557 58.809 58.100 0.254 0.000 1.515 319 Y CB 0.455 39.047 38.460 0.220 0.000 1.305 319 Y HN 0.546 nan 8.280 nan 0.000 0.600 320 T N 7.074 121.564 114.554 -0.107 0.000 2.841 320 T HA 0.229 4.579 4.350 0.000 0.000 0.285 320 T C -1.160 173.288 174.700 -0.420 0.000 0.991 320 T CA -0.868 61.109 62.100 -0.205 0.000 0.966 320 T CB 1.116 69.812 68.868 -0.285 0.000 0.962 320 T HN 0.639 nan 8.240 nan 0.000 0.438 321 E N 2.626 122.469 120.200 -0.596 0.000 2.166 321 E HA 0.464 4.814 4.350 0.000 0.000 0.275 321 E C -1.334 174.680 176.600 -0.977 0.000 0.941 321 E CA -0.754 55.272 56.400 -0.623 0.000 0.784 321 E CB 0.747 30.001 29.700 -0.743 0.000 1.115 321 E HN 0.435 nan 8.360 nan 0.000 0.399 322 F N 3.285 122.735 119.950 -0.834 0.000 2.332 322 F HA 0.191 4.718 4.527 -0.000 0.000 0.368 322 F C 0.178 175.532 175.800 -0.743 0.000 1.110 322 F CA -0.857 56.426 58.000 -1.195 0.000 1.087 322 F CB 1.047 38.611 39.000 -2.394 0.000 1.235 322 F HN 0.333 nan 8.300 nan 0.000 0.470 323 D N 3.470 123.783 120.400 -0.145 0.000 2.380 323 D HA 0.179 4.819 4.640 0.000 0.000 0.230 323 D C 1.191 177.656 176.300 0.275 0.000 1.154 323 D CA -0.093 53.928 54.000 0.034 0.000 0.859 323 D CB 0.748 41.529 40.800 -0.031 0.000 1.045 323 D HN 0.309 nan 8.370 nan 0.000 0.495 324 R N 3.066 123.756 120.500 0.316 0.000 2.075 324 R HA -0.018 4.322 4.340 0.000 0.000 0.226 324 R C 1.935 178.374 176.300 0.233 0.000 1.114 324 R CA 0.598 56.917 56.100 0.366 0.000 0.972 324 R CB -0.338 30.227 30.300 0.443 0.000 0.869 324 R HN 0.475 nan 8.270 nan 0.000 0.437 325 R N 0.753 121.355 120.500 0.171 0.000 2.127 325 R HA -0.078 4.262 4.340 0.000 0.000 0.238 325 R C 0.848 177.182 176.300 0.057 0.000 1.134 325 R CA 1.925 58.085 56.100 0.100 0.000 0.975 325 R CB -0.050 30.291 30.300 0.069 0.000 0.865 325 R HN 0.298 nan 8.270 nan 0.000 0.447 326 N N -0.140 118.584 118.700 0.039 0.000 2.205 326 N HA 0.086 4.826 4.740 0.000 0.000 0.201 326 N C -0.795 174.727 175.510 0.021 0.000 1.128 326 N CA -0.188 52.859 53.050 -0.005 0.000 0.867 326 N CB 0.636 39.072 38.487 -0.085 0.000 0.996 326 N HN 0.133 nan 8.380 nan 0.000 0.503 327 N N 1.527 120.278 118.700 0.084 0.000 2.714 327 N HA -0.167 4.573 4.740 0.000 0.000 0.253 327 N C -1.041 174.525 175.510 0.093 0.000 1.024 327 N CA 1.094 54.197 53.050 0.089 0.000 0.726 327 N CB -0.698 37.789 38.487 -0.001 0.000 0.908 327 N HN 0.516 nan 8.380 nan 0.000 0.542 328 R N -1.086 119.502 120.500 0.147 0.000 2.764 328 R HA 0.780 5.120 4.340 0.000 0.000 0.270 328 R C -0.646 175.720 176.300 0.110 0.000 1.014 328 R CA -0.759 55.411 56.100 0.116 0.000 0.904 328 R CB 1.149 31.481 30.300 0.052 0.000 1.236 328 R HN 0.056 nan 8.270 nan 0.000 0.466 329 I N 0.539 121.093 120.570 -0.026 0.000 2.474 329 I HA 0.618 4.788 4.170 0.000 0.000 0.294 329 I C -0.060 175.728 176.117 -0.548 0.000 1.005 329 I CA -0.934 60.127 61.300 -0.399 0.000 1.113 329 I CB 2.434 40.106 38.000 -0.547 0.000 1.289 329 I HN 0.868 nan 8.210 nan 0.000 0.436 330 G N 5.219 113.523 108.800 -0.826 0.000 2.416 330 G HA2 0.723 4.683 3.960 0.000 0.000 0.329 330 G HA3 0.723 4.683 3.960 0.000 0.000 0.329 330 G C -1.320 173.144 174.900 -0.726 0.000 1.173 330 G CA -0.297 44.215 45.100 -0.980 0.000 0.929 330 G HN 0.383 nan 8.290 nan 0.000 0.475 331 F N 0.581 120.551 119.950 0.033 0.000 2.546 331 F HA 0.742 5.269 4.527 0.000 0.000 0.320 331 F C 0.401 176.356 175.800 0.258 0.000 1.076 331 F CA -0.675 57.436 58.000 0.186 0.000 0.928 331 F CB 2.946 41.957 39.000 0.018 0.000 1.189 331 F HN 0.710 nan 8.300 nan 0.000 0.465 332 A N 2.719 125.768 122.820 0.381 0.000 2.589 332 A HA 0.516 4.836 4.320 0.000 0.000 0.296 332 A C -1.530 176.234 177.584 0.300 0.000 1.062 332 A CA -0.725 51.360 52.037 0.080 0.000 0.686 332 A CB 1.372 19.942 19.000 -0.716 0.000 1.282 332 A HN 0.834 nan 8.150 nan 0.000 0.404 333 L N 2.036 123.416 121.223 0.262 0.000 2.559 333 L HA 0.298 4.638 4.340 0.000 0.000 0.274 333 L C 0.974 177.939 176.870 0.158 0.000 1.205 333 L CA -0.059 54.902 54.840 0.201 0.000 0.907 333 L CB 0.655 42.771 42.059 0.096 0.000 1.153 333 L HN 0.957 nan 8.230 nan 0.000 0.490 334 A N 7.049 129.945 122.820 0.127 0.000 2.425 334 A HA 0.387 4.707 4.320 0.000 0.000 0.249 334 A C 0.086 177.768 177.584 0.163 0.000 1.084 334 A CA -0.165 52.017 52.037 0.243 0.000 0.781 334 A CB 0.591 19.753 19.000 0.269 0.000 1.019 334 A HN 0.899 nan 8.150 nan 0.000 0.490 335 R N 0.000 120.610 120.500 0.183 0.000 2.786 335 R HA 0.000 4.340 4.340 0.000 0.000 0.208 335 R CA 0.000 56.147 56.100 0.078 0.000 0.921 335 R CB 0.000 30.268 30.300 -0.054 0.000 0.687 335 R HN 0.000 nan 8.270 nan 0.000 0.535