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 2g1y_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 0.000 174.597 174.600 -0.006 0.000 1.055 3 S CA 0.000 58.210 58.200 0.017 0.000 1.107 3 S CB 0.000 63.207 63.200 0.011 0.000 0.593 4 S N 0.453 116.141 115.700 -0.021 0.000 2.536 4 S HA 0.871 5.341 4.470 0.000 0.000 0.287 4 S C -1.125 173.428 174.600 -0.079 0.000 1.101 4 S CA -0.717 57.451 58.200 -0.054 0.000 0.950 4 S CB 1.551 64.748 63.200 -0.006 0.000 1.056 4 S HN 0.564 nan 8.310 nan 0.000 0.481 5 V N 3.620 123.439 119.914 -0.159 0.000 2.495 5 V HA 0.438 4.558 4.120 0.000 0.000 0.298 5 V C -0.428 175.601 176.094 -0.109 0.000 1.031 5 V CA -0.957 61.257 62.300 -0.143 0.000 0.871 5 V CB 1.531 33.196 31.823 -0.262 0.000 0.988 5 V HN 0.848 nan 8.190 nan 0.000 0.432 6 I N 5.651 126.201 120.570 -0.032 0.000 2.496 6 I HA 0.298 4.468 4.170 0.000 0.000 0.285 6 I C 0.143 176.260 176.117 -0.001 0.000 1.080 6 I CA 0.190 61.486 61.300 -0.005 0.000 1.404 6 I CB 0.703 38.714 38.000 0.018 0.000 1.403 6 I HN 0.393 nan 8.210 nan 0.000 0.539 7 L N 5.374 126.596 121.223 -0.002 0.000 2.334 7 L HA 0.527 4.867 4.340 0.000 0.000 0.270 7 L C 0.315 177.123 176.870 -0.103 0.000 1.018 7 L CA -0.624 54.205 54.840 -0.017 0.000 0.811 7 L CB 1.728 43.826 42.059 0.065 0.000 1.271 7 L HN 0.492 nan 8.230 nan 0.000 0.443 8 T N 0.926 115.282 114.554 -0.330 0.000 2.824 8 T HA 0.215 4.565 4.350 0.000 0.000 0.280 8 T C -0.392 173.985 174.700 -0.538 0.000 0.995 8 T CA -0.498 61.341 62.100 -0.436 0.000 1.009 8 T CB 1.080 69.568 68.868 -0.633 0.000 0.955 8 T HN 0.560 nan 8.240 nan 0.000 0.452 9 N N 2.004 120.487 118.700 -0.361 0.000 2.425 9 N HA 0.286 5.026 4.740 0.000 0.000 0.268 9 N C -1.542 173.800 175.510 -0.280 0.000 0.991 9 N CA -0.524 52.195 53.050 -0.551 0.000 0.931 9 N CB 0.647 38.888 38.487 -0.410 0.000 1.130 9 N HN 0.521 nan 8.380 nan 0.000 0.493 10 Y N 5.870 125.917 120.300 -0.422 0.000 2.402 10 Y HA 0.267 4.817 4.550 -0.000 0.000 0.332 10 Y C 0.357 176.164 175.900 -0.154 0.000 0.960 10 Y CA -0.653 57.351 58.100 -0.160 0.000 1.228 10 Y CB 0.348 38.832 38.460 0.039 0.000 1.120 10 Y HN 0.729 nan 8.280 nan 0.000 0.491 11 M N 4.353 123.700 119.600 -0.421 0.000 2.703 11 M HA -0.391 4.089 4.480 0.000 0.000 0.186 11 M C 0.038 176.253 176.300 -0.141 0.000 0.582 11 M CA 1.562 56.646 55.300 -0.360 0.000 0.578 11 M CB -1.093 31.127 32.600 -0.633 0.000 2.115 11 M HN 0.739 nan 8.290 nan 0.000 0.611 12 D N -2.023 118.266 120.400 -0.186 0.000 2.946 12 D HA -0.165 4.475 4.640 0.000 0.000 0.202 12 D C 1.085 177.380 176.300 -0.009 0.000 1.068 12 D CA 2.015 55.982 54.000 -0.054 0.000 1.011 12 D CB -1.099 39.798 40.800 0.162 0.000 1.105 12 D HN 0.832 nan 8.370 nan 0.000 0.425 13 T N -4.007 110.465 114.554 -0.137 0.000 2.971 13 T HA 0.250 4.600 4.350 0.000 0.000 0.252 13 T C 0.614 175.269 174.700 -0.076 0.000 1.022 13 T CA -0.099 61.928 62.100 -0.122 0.000 0.980 13 T CB 0.745 69.531 68.868 -0.137 0.000 1.044 13 T HN 0.097 nan 8.240 nan 0.000 0.501 14 Q N 0.384 120.116 119.800 -0.113 0.000 2.274 14 Q HA 0.509 4.849 4.340 0.000 0.000 0.268 14 Q C -2.042 173.846 176.000 -0.186 0.000 1.015 14 Q CA -0.702 55.141 55.803 0.067 0.000 0.775 14 Q CB 2.210 31.204 28.738 0.427 0.000 1.256 14 Q HN 0.423 nan 8.270 nan 0.000 0.442 15 Y N 2.224 122.471 120.300 -0.089 0.000 2.350 15 Y HA 0.512 5.062 4.550 0.000 0.000 0.338 15 Y C -0.750 175.146 175.900 -0.006 0.000 0.961 15 Y CA -0.830 57.122 58.100 -0.247 0.000 1.100 15 Y CB 1.253 39.296 38.460 -0.696 0.000 1.179 15 Y HN 0.512 nan 8.280 nan 0.000 0.454 16 Y N -0.049 120.329 120.300 0.131 0.000 2.609 16 Y HA 0.957 5.507 4.550 0.000 0.000 0.336 16 Y C -0.457 175.557 175.900 0.191 0.000 1.129 16 Y CA -1.708 56.472 58.100 0.133 0.000 1.040 16 Y CB 1.282 39.781 38.460 0.065 0.000 1.310 16 Y HN 0.676 nan 8.280 nan 0.000 0.460 17 G N 0.259 109.332 108.800 0.455 0.000 3.042 17 G HA2 0.554 4.514 3.960 0.000 0.000 0.278 17 G HA3 0.554 4.514 3.960 0.000 0.000 0.278 17 G C -1.813 173.294 174.900 0.346 0.000 1.371 17 G CA -1.092 44.242 45.100 0.390 0.000 1.009 17 G HN 0.718 nan 8.290 nan 0.000 0.523 18 E N -0.805 119.547 120.200 0.254 0.000 2.214 18 E HA 0.603 4.953 4.350 0.000 0.000 0.274 18 E C -0.686 176.016 176.600 0.171 0.000 0.977 18 E CA -0.549 55.960 56.400 0.182 0.000 0.827 18 E CB 1.846 31.622 29.700 0.126 0.000 1.130 18 E HN 0.505 nan 8.360 nan 0.000 0.394 19 I N -1.320 119.325 120.570 0.125 0.000 2.827 19 I HA 0.682 4.852 4.170 0.000 0.000 0.298 19 I C -0.486 175.689 176.117 0.097 0.000 1.235 19 I CA -1.018 60.339 61.300 0.095 0.000 1.021 19 I CB 2.225 40.244 38.000 0.032 0.000 1.259 19 I HN 0.507 nan 8.210 nan 0.000 0.427 20 G N 5.146 113.988 108.800 0.070 0.000 2.415 20 G HA2 0.776 4.736 3.960 0.000 0.000 0.327 20 G HA3 0.776 4.736 3.960 0.000 0.000 0.327 20 G C -1.044 173.892 174.900 0.061 0.000 1.182 20 G CA -0.767 44.384 45.100 0.086 0.000 0.924 20 G HN 0.625 nan 8.290 nan 0.000 0.470 21 I N 1.366 122.010 120.570 0.123 0.000 2.545 21 I HA 0.697 4.867 4.170 0.000 0.000 0.292 21 I C 0.659 176.920 176.117 0.239 0.000 1.040 21 I CA -0.348 60.967 61.300 0.026 0.000 1.068 21 I CB 1.952 39.770 38.000 -0.304 0.000 1.251 21 I HN 1.018 nan 8.210 nan 0.000 0.424 22 G N 3.916 112.851 108.800 0.226 0.000 2.757 22 G HA2 -0.125 3.835 3.960 0.000 0.000 0.638 22 G HA3 -0.125 3.835 3.960 0.000 0.000 0.638 22 G C -0.636 174.386 174.900 0.202 0.000 1.344 22 G CA -0.814 44.482 45.100 0.327 0.000 0.855 22 G HN 0.612 nan 8.290 nan 0.000 0.537 23 T N 3.130 117.793 114.554 0.182 0.000 2.906 23 T HA 0.637 4.987 4.350 0.000 0.000 0.302 23 T C -2.477 172.280 174.700 0.095 0.000 1.002 23 T CA -0.532 61.639 62.100 0.119 0.000 0.988 23 T CB 2.251 71.183 68.868 0.107 0.000 0.972 23 T HN 0.533 nan 8.240 nan 0.000 0.447 24 P HA 0.310 nan 4.420 nan 0.000 0.272 24 P C -2.678 174.671 177.300 0.082 0.000 1.240 24 P CA -1.643 61.494 63.100 0.061 0.000 0.791 24 P CB -0.355 31.366 31.700 0.035 0.000 0.978 25 P HA 0.079 nan 4.420 nan 0.000 0.267 25 P C -0.750 176.593 177.300 0.073 0.000 1.209 25 P CA 0.439 63.591 63.100 0.087 0.000 0.763 25 P CB 0.183 31.918 31.700 0.059 0.000 0.816 26 Q N 1.499 121.379 119.800 0.134 0.000 2.314 26 Q HA 0.325 4.665 4.340 0.000 0.000 0.259 26 Q C 0.249 176.215 176.000 -0.057 0.000 0.951 26 Q CA -0.573 55.258 55.803 0.046 0.000 0.909 26 Q CB 1.031 29.910 28.738 0.234 0.000 1.236 26 Q HN 0.455 nan 8.270 nan 0.000 0.444 27 T N -0.552 113.850 114.554 -0.253 0.000 2.909 27 T HA 0.648 4.998 4.350 0.000 0.000 0.289 27 T C -0.384 173.963 174.700 -0.588 0.000 1.005 27 T CA -0.305 61.657 62.100 -0.230 0.000 1.084 27 T CB 0.482 69.275 68.868 -0.124 0.000 0.975 27 T HN 0.315 nan 8.240 nan 0.000 0.509 28 F N -0.265 119.670 119.950 -0.025 0.000 2.619 28 F HA 0.467 4.994 4.527 -0.000 0.000 0.308 28 F C 0.081 175.854 175.800 -0.045 0.000 1.097 28 F CA -1.240 56.729 58.000 -0.051 0.000 0.953 28 F CB 2.389 41.321 39.000 -0.112 0.000 1.287 28 F HN 0.454 nan 8.300 nan 0.000 0.446 29 K N 2.575 123.056 120.400 0.134 0.000 2.183 29 K HA 0.748 5.068 4.320 0.000 0.000 0.274 29 K C -1.050 175.561 176.600 0.017 0.000 1.009 29 K CA -0.788 55.553 56.287 0.090 0.000 0.888 29 K CB 1.960 34.410 32.500 -0.083 0.000 1.078 29 K HN 0.471 nan 8.250 nan 0.000 0.459 30 V N -0.805 119.095 119.914 -0.023 0.000 2.971 30 V HA 0.478 4.598 4.120 0.000 0.000 0.309 30 V C -0.522 175.370 176.094 -0.338 0.000 1.130 30 V CA -1.128 61.000 62.300 -0.287 0.000 0.964 30 V CB 1.814 33.323 31.823 -0.523 0.000 1.029 30 V HN 0.382 nan 8.190 nan 0.000 0.427 31 V N 3.326 122.934 119.914 -0.509 0.000 2.465 31 V HA 0.444 4.564 4.120 0.000 0.000 0.279 31 V C -0.365 175.496 176.094 -0.387 0.000 1.045 31 V CA -0.019 62.063 62.300 -0.363 0.000 0.938 31 V CB 1.042 32.515 31.823 -0.584 0.000 0.986 31 V HN 0.730 nan 8.190 nan 0.000 0.467 32 F N 3.128 123.096 119.950 0.030 0.000 2.375 32 F HA 0.337 4.864 4.527 0.000 0.000 0.362 32 F C 0.378 176.193 175.800 0.025 0.000 1.129 32 F CA -0.521 57.517 58.000 0.063 0.000 1.154 32 F CB 0.679 39.792 39.000 0.188 0.000 1.205 32 F HN 0.457 nan 8.300 nan 0.000 0.513 33 D N 2.057 122.446 120.400 -0.019 0.000 2.392 33 D HA 0.124 4.764 4.640 0.000 0.000 0.228 33 D C 0.990 177.227 176.300 -0.104 0.000 1.074 33 D CA -0.407 53.545 54.000 -0.079 0.000 0.838 33 D CB 1.128 41.899 40.800 -0.047 0.000 1.067 33 D HN 0.532 nan 8.370 nan 0.000 0.511 34 T N 0.072 114.474 114.554 -0.252 0.000 3.160 34 T HA 0.120 4.470 4.350 0.000 0.000 0.257 34 T C 1.545 176.306 174.700 0.102 0.000 1.147 34 T CA 0.218 62.186 62.100 -0.221 0.000 1.064 34 T CB 0.128 68.556 68.868 -0.734 0.000 0.949 34 T HN 0.325 nan 8.240 nan 0.000 0.526 35 G N 0.911 109.762 108.800 0.085 0.000 3.189 35 G HA2 0.430 4.390 3.960 0.000 0.000 0.225 35 G HA3 0.430 4.390 3.960 0.000 0.000 0.225 35 G C 0.299 175.319 174.900 0.199 0.000 1.159 35 G CA 0.112 45.310 45.100 0.164 0.000 0.763 35 G HN 0.770 nan 8.290 nan 0.000 0.549 36 S N -2.188 113.630 115.700 0.197 0.000 2.656 36 S HA 0.620 5.090 4.470 0.000 0.000 0.273 36 S C -0.072 174.628 174.600 0.166 0.000 1.168 36 S CA -0.307 58.014 58.200 0.202 0.000 0.817 36 S CB 1.737 65.136 63.200 0.333 0.000 1.146 36 S HN -0.093 nan 8.310 nan 0.000 0.475 37 S N 0.271 116.055 115.700 0.141 0.000 2.780 37 S HA 0.393 4.863 4.470 0.000 0.000 0.248 37 S C -0.354 174.307 174.600 0.102 0.000 1.036 37 S CA -0.384 57.887 58.200 0.118 0.000 1.061 37 S CB -0.318 62.951 63.200 0.116 0.000 1.037 37 S HN 0.678 nan 8.310 nan 0.000 0.584 38 N N 0.489 119.266 118.700 0.128 0.000 2.432 38 N HA 0.617 5.357 4.740 0.000 0.000 0.292 38 N C -1.068 174.529 175.510 0.145 0.000 1.193 38 N CA -0.515 52.613 53.050 0.130 0.000 0.878 38 N CB 1.281 39.850 38.487 0.136 0.000 1.252 38 N HN -0.128 nan 8.380 nan 0.000 0.520 39 V N 1.613 121.601 119.914 0.123 0.000 2.513 39 V HA 0.650 4.770 4.120 0.000 0.000 0.299 39 V C -0.906 175.296 176.094 0.179 0.000 1.035 39 V CA -0.579 61.747 62.300 0.044 0.000 0.889 39 V CB 0.932 32.747 31.823 -0.014 0.000 0.988 39 V HN 0.705 nan 8.190 nan 0.000 0.440 40 W N 4.764 126.010 121.300 -0.091 0.000 3.363 40 W HA 0.791 5.451 4.660 -0.000 0.000 0.306 40 W C -2.017 174.368 176.519 -0.224 0.000 1.253 40 W CA -1.088 56.196 57.345 -0.103 0.000 1.195 40 W CB 1.129 30.539 29.460 -0.084 0.000 1.366 40 W HN 0.596 nan 8.180 nan 0.000 0.551 41 V N -1.336 118.597 119.914 0.030 0.000 3.114 41 V HA 0.682 4.802 4.120 0.000 0.000 0.308 41 V C -2.942 173.200 176.094 0.081 0.000 1.168 41 V CA -2.971 59.157 62.300 -0.287 0.000 1.015 41 V CB 1.819 33.022 31.823 -1.035 0.000 1.050 41 V HN 0.313 nan 8.190 nan 0.000 0.433 42 P HA 0.236 nan 4.420 nan 0.000 0.268 42 P C -0.359 177.047 177.300 0.176 0.000 1.204 42 P CA 0.556 63.754 63.100 0.163 0.000 0.768 42 P CB 0.748 32.555 31.700 0.178 0.000 0.842 43 S N 1.496 117.271 115.700 0.125 0.000 2.617 43 S HA 0.227 4.697 4.470 0.000 0.000 0.283 43 S C 1.380 176.082 174.600 0.170 0.000 1.189 43 S CA -0.135 58.167 58.200 0.169 0.000 1.036 43 S CB 0.362 63.613 63.200 0.086 0.000 1.014 43 S HN 0.427 nan 8.310 nan 0.000 0.522 44 S N 3.192 118.991 115.700 0.165 0.000 2.515 44 S HA 0.048 4.518 4.470 0.000 0.000 0.231 44 S C 1.015 175.684 174.600 0.114 0.000 0.987 44 S CA 0.471 58.736 58.200 0.109 0.000 0.936 44 S CB -0.359 62.866 63.200 0.042 0.000 0.766 44 S HN 0.771 nan 8.310 nan 0.000 0.528 45 K N 0.438 120.936 120.400 0.163 0.000 2.458 45 K HA 0.201 4.521 4.320 0.000 0.000 0.194 45 K C 0.273 176.973 176.600 0.167 0.000 1.024 45 K CA -0.186 56.205 56.287 0.173 0.000 1.108 45 K CB -0.083 32.576 32.500 0.265 0.000 0.846 45 K HN 0.455 nan 8.250 nan 0.000 0.518 46 c N 2.074 120.763 118.600 0.147 0.000 2.482 46 c HA 0.199 4.769 4.570 0.000 0.000 0.378 46 c C 1.009 175.209 174.090 0.183 0.000 1.284 46 c CA -0.660 55.757 56.329 0.146 0.000 1.826 46 c CB -0.423 42.144 42.510 0.094 0.000 2.473 46 c HN 0.432 nan 8.230 nan 0.000 0.562 47 S N 4.983 120.826 115.700 0.239 0.000 2.558 47 S HA 0.062 4.532 4.470 0.000 0.000 0.293 47 S C 1.342 176.057 174.600 0.192 0.000 1.292 47 S CA 0.012 58.326 58.200 0.190 0.000 1.063 47 S CB 0.408 63.703 63.200 0.159 0.000 0.831 47 S HN 0.860 nan 8.310 nan 0.000 0.499 48 R N 3.364 123.932 120.500 0.114 0.000 2.339 48 R HA 0.083 4.423 4.340 0.000 0.000 0.199 48 R C 1.377 177.725 176.300 0.080 0.000 1.018 48 R CA 0.130 56.294 56.100 0.106 0.000 1.036 48 R CB -0.947 29.394 30.300 0.068 0.000 0.899 48 R HN 0.539 nan 8.270 nan 0.000 0.473 49 L N -0.379 120.855 121.223 0.019 0.000 2.275 49 L HA -0.055 4.285 4.340 0.000 0.000 0.215 49 L C 0.134 176.938 176.870 -0.110 0.000 1.119 49 L CA 0.947 55.740 54.840 -0.078 0.000 0.790 49 L CB -0.610 41.345 42.059 -0.174 0.000 0.919 49 L HN 0.035 nan 8.230 nan 0.000 0.443 50 Y N -0.104 120.232 120.300 0.060 0.000 2.595 50 Y HA 0.103 4.653 4.550 0.000 0.000 0.347 50 Y C 1.935 177.897 175.900 0.102 0.000 1.025 50 Y CA -0.271 57.870 58.100 0.069 0.000 1.295 50 Y CB -0.014 38.480 38.460 0.056 0.000 1.147 50 Y HN -0.010 nan 8.280 nan 0.000 0.515 51 T N 1.149 115.838 114.554 0.224 0.000 2.778 51 T HA -0.310 4.040 4.350 0.000 0.000 0.269 51 T C 2.172 177.062 174.700 0.316 0.000 1.050 51 T CA 1.625 63.868 62.100 0.238 0.000 1.137 51 T CB -0.063 68.903 68.868 0.164 0.000 0.860 51 T HN 0.749 nan 8.240 nan 0.000 0.468 52 A N 0.411 123.401 122.820 0.283 0.000 1.978 52 A HA -0.142 4.178 4.320 0.000 0.000 0.220 52 A C 2.609 180.433 177.584 0.399 0.000 1.170 52 A CA 1.440 53.674 52.037 0.328 0.000 0.636 52 A CB -1.221 17.930 19.000 0.250 0.000 0.810 52 A HN 0.650 nan 8.150 nan 0.000 0.448 53 c N -1.475 117.298 118.600 0.288 0.000 2.468 53 c HA 0.051 4.621 4.570 0.000 0.000 0.277 53 c C 2.589 176.812 174.090 0.222 0.000 1.400 53 c CA 0.736 57.207 56.329 0.237 0.000 1.770 53 c CB -1.029 41.594 42.510 0.188 0.000 1.905 53 c HN 0.469 nan 8.230 nan 0.000 0.519 54 V N -1.080 118.975 119.914 0.234 0.000 2.719 54 V HA -0.128 3.992 4.120 0.000 0.000 0.252 54 V C 1.471 177.558 176.094 -0.010 0.000 1.065 54 V CA 1.613 63.980 62.300 0.111 0.000 1.086 54 V CB -0.616 31.280 31.823 0.120 0.000 0.700 54 V HN 0.553 nan 8.190 nan 0.000 0.467 55 Y N -1.200 119.123 120.300 0.037 0.000 2.468 55 Y HA 0.314 4.864 4.550 -0.000 0.000 0.268 55 Y C 0.771 176.458 175.900 -0.355 0.000 1.177 55 Y CA -0.432 57.590 58.100 -0.131 0.000 1.265 55 Y CB -0.130 38.223 38.460 -0.179 0.000 1.103 55 Y HN 0.400 nan 8.280 nan 0.000 0.522 56 H N -1.886 117.242 119.070 0.096 0.000 2.907 56 H HA 0.403 4.959 4.556 -0.000 0.000 0.361 56 H C -0.600 174.761 175.328 0.055 0.000 1.194 56 H CA -1.571 54.512 56.048 0.058 0.000 1.152 56 H CB 0.976 30.781 29.762 0.072 0.000 1.867 56 H HN -0.312 nan 8.280 nan 0.000 0.561 57 K N 1.319 121.829 120.400 0.183 0.000 2.401 57 K HA 0.252 4.572 4.320 0.000 0.000 0.278 57 K C -1.351 175.450 176.600 0.336 0.000 1.018 57 K CA 0.079 56.416 56.287 0.082 0.000 0.981 57 K CB 0.016 32.405 32.500 -0.185 0.000 0.933 57 K HN 0.470 nan 8.250 nan 0.000 0.477 58 L N 5.518 126.905 121.223 0.273 0.000 2.333 58 L HA 0.438 4.778 4.340 0.000 0.000 0.280 58 L C -0.300 176.856 176.870 0.476 0.000 1.004 58 L CA -1.178 53.889 54.840 0.378 0.000 0.820 58 L CB 1.167 43.349 42.059 0.204 0.000 1.247 58 L HN 0.599 nan 8.230 nan 0.000 0.416 59 F N 3.126 123.361 119.950 0.474 0.000 2.495 59 F HA 0.166 4.693 4.527 0.000 0.000 0.365 59 F C 0.221 176.143 175.800 0.204 0.000 1.090 59 F CA 0.084 58.341 58.000 0.429 0.000 1.235 59 F CB 0.615 39.759 39.000 0.240 0.000 1.119 59 F HN 0.427 nan 8.300 nan 0.000 0.562 60 D N 5.295 125.330 120.400 -0.609 0.000 2.453 60 D HA 0.330 4.970 4.640 0.000 0.000 0.238 60 D C 0.613 176.368 176.300 -0.908 0.000 1.088 60 D CA -0.045 53.635 54.000 -0.534 0.000 0.854 60 D CB 1.719 42.365 40.800 -0.256 0.000 1.076 60 D HN 0.701 nan 8.370 nan 0.000 0.533 61 A N 2.554 124.868 122.820 -0.844 0.000 1.978 61 A HA -0.143 4.177 4.320 0.000 0.000 0.220 61 A C 2.047 179.351 177.584 -0.467 0.000 1.170 61 A CA 1.357 52.907 52.037 -0.811 0.000 0.636 61 A CB -0.204 18.122 19.000 -1.123 0.000 0.810 61 A HN 0.528 nan 8.150 nan 0.000 0.448 62 S N 0.077 115.588 115.700 -0.315 0.000 2.493 62 S HA -0.104 4.366 4.470 0.000 0.000 0.243 62 S C 0.708 175.242 174.600 -0.111 0.000 0.991 62 S CA 1.307 59.414 58.200 -0.155 0.000 0.957 62 S CB -0.210 62.924 63.200 -0.110 0.000 0.756 62 S HN 0.606 nan 8.310 nan 0.000 0.521 63 D N 0.335 120.642 120.400 -0.156 0.000 2.431 63 D HA 0.175 4.815 4.640 0.000 0.000 0.213 63 D C -0.003 176.274 176.300 -0.038 0.000 1.130 63 D CA 0.162 54.109 54.000 -0.088 0.000 0.834 63 D CB 0.544 41.283 40.800 -0.101 0.000 0.985 63 D HN 0.174 nan 8.370 nan 0.000 0.504 64 S N 0.256 115.943 115.700 -0.022 0.000 2.456 64 S HA 0.234 4.704 4.470 0.000 0.000 0.316 64 S C 1.324 176.023 174.600 0.165 0.000 1.089 64 S CA -0.515 57.751 58.200 0.111 0.000 1.101 64 S CB 1.077 64.421 63.200 0.240 0.000 0.995 64 S HN 0.066 nan 8.310 nan 0.000 0.468 65 S N 3.271 119.055 115.700 0.141 0.000 2.461 65 S HA -0.065 4.405 4.470 0.000 0.000 0.228 65 S C 1.483 176.181 174.600 0.163 0.000 1.005 65 S CA 0.867 59.147 58.200 0.133 0.000 0.942 65 S CB -0.397 62.858 63.200 0.091 0.000 0.776 65 S HN 0.816 nan 8.310 nan 0.000 0.514 66 S N -0.221 115.594 115.700 0.192 0.000 2.575 66 S HA 0.215 4.685 4.470 0.000 0.000 0.215 66 S C 0.256 175.009 174.600 0.254 0.000 0.966 66 S CA -0.877 57.434 58.200 0.185 0.000 0.911 66 S CB -0.965 62.330 63.200 0.158 0.000 0.780 66 S HN 0.630 nan 8.310 nan 0.000 0.514 67 Y N 2.894 123.311 120.300 0.194 0.000 2.683 67 Y HA 0.286 4.836 4.550 0.000 0.000 0.340 67 Y C -0.113 175.895 175.900 0.181 0.000 1.245 67 Y CA 0.122 58.369 58.100 0.245 0.000 1.485 67 Y CB 0.424 39.046 38.460 0.270 0.000 1.328 67 Y HN -0.067 nan 8.280 nan 0.000 0.603 68 K N 6.223 126.306 120.400 -0.528 0.000 2.613 68 K HA 0.096 4.416 4.320 0.000 0.000 0.248 68 K C -0.876 175.281 176.600 -0.738 0.000 0.959 68 K CA -0.645 55.324 56.287 -0.531 0.000 0.855 68 K CB 0.707 33.105 32.500 -0.169 0.000 1.143 68 K HN 0.834 nan 8.250 nan 0.000 0.437 69 H N 2.814 121.381 119.070 -0.838 0.000 2.757 69 H HA 0.120 4.676 4.556 -0.000 0.000 0.370 69 H C -0.259 174.980 175.328 -0.149 0.000 1.172 69 H CA 1.283 57.101 56.048 -0.384 0.000 1.426 69 H CB 1.076 30.749 29.762 -0.148 0.000 1.438 69 H HN 0.716 nan 8.280 nan 0.000 0.612 70 N N 1.170 119.326 118.700 -0.908 0.000 2.329 70 N HA -0.058 4.683 4.740 0.000 0.000 0.303 70 N C 1.076 176.219 175.510 -0.611 0.000 0.752 70 N CA 0.833 53.572 53.050 -0.517 0.000 0.890 70 N CB -0.056 38.288 38.487 -0.239 0.000 1.999 70 N HN 0.820 nan 8.380 nan 0.000 1.182 71 G N 1.084 109.599 108.800 -0.476 0.000 2.168 71 G HA2 -0.244 3.716 3.960 0.000 0.000 0.263 71 G HA3 -0.244 3.716 3.960 0.000 0.000 0.263 71 G C -0.029 174.859 174.900 -0.021 0.000 0.977 71 G CA 1.149 46.129 45.100 -0.199 0.000 0.659 71 G HN 0.456 nan 8.290 nan 0.000 0.533 72 T N 1.572 116.110 114.554 -0.027 0.000 2.817 72 T HA 0.364 4.714 4.350 0.000 0.000 0.295 72 T C 0.620 175.343 174.700 0.038 0.000 0.958 72 T CA 0.219 62.318 62.100 -0.002 0.000 1.157 72 T CB 0.878 69.732 68.868 -0.024 0.000 0.898 72 T HN 0.455 nan 8.240 nan 0.000 0.536 73 E N 2.209 122.434 120.200 0.040 0.000 2.398 73 E HA 0.473 4.823 4.350 0.000 0.000 0.263 73 E C -0.015 176.582 176.600 -0.005 0.000 1.046 73 E CA -0.308 56.119 56.400 0.044 0.000 0.908 73 E CB 0.514 30.235 29.700 0.034 0.000 0.963 73 E HN 0.521 nan 8.360 nan 0.000 0.431 74 L N -1.281 119.922 121.223 -0.033 0.000 2.622 74 L HA 0.674 5.014 4.340 0.000 0.000 0.258 74 L C -1.062 175.744 176.870 -0.106 0.000 0.996 74 L CA -0.857 53.943 54.840 -0.067 0.000 0.858 74 L CB 2.489 44.503 42.059 -0.076 0.000 1.449 74 L HN 0.271 nan 8.230 nan 0.000 0.411 75 T N 2.858 117.343 114.554 -0.116 0.000 2.879 75 T HA 0.675 5.025 4.350 0.000 0.000 0.290 75 T C -1.081 173.506 174.700 -0.187 0.000 0.993 75 T CA -0.363 61.646 62.100 -0.151 0.000 0.975 75 T CB 1.588 70.391 68.868 -0.108 0.000 0.981 75 T HN 0.361 nan 8.240 nan 0.000 0.439 76 L N 3.383 124.446 121.223 -0.267 0.000 2.280 76 L HA 0.551 4.891 4.340 0.000 0.000 0.287 76 L C 0.301 176.910 176.870 -0.434 0.000 1.023 76 L CA -0.490 54.125 54.840 -0.375 0.000 0.819 76 L CB 1.015 42.820 42.059 -0.423 0.000 1.212 76 L HN 0.449 nan 8.230 nan 0.000 0.420 77 R N 3.026 123.274 120.500 -0.422 0.000 2.215 77 R HA 0.524 4.864 4.340 0.000 0.000 0.336 77 R C -1.143 174.946 176.300 -0.352 0.000 0.996 77 R CA -0.189 55.744 56.100 -0.279 0.000 0.847 77 R CB 0.717 30.935 30.300 -0.136 0.000 1.127 77 R HN 0.371 nan 8.270 nan 0.000 0.465 78 Y N -0.206 120.138 120.300 0.073 0.000 2.534 78 Y HA 0.134 4.684 4.550 -0.000 0.000 0.329 78 Y C 1.707 177.649 175.900 0.069 0.000 1.154 78 Y CA -0.540 57.616 58.100 0.093 0.000 1.192 78 Y CB 1.710 40.259 38.460 0.148 0.000 1.275 78 Y HN 0.641 nan 8.280 nan 0.000 0.491 79 S N -1.470 114.371 115.700 0.235 0.000 2.440 79 S HA -0.167 4.303 4.470 0.000 0.000 0.238 79 S C 1.061 175.731 174.600 0.117 0.000 1.010 79 S CA 1.616 59.903 58.200 0.144 0.000 0.972 79 S CB -0.804 62.475 63.200 0.131 0.000 0.774 79 S HN 0.853 nan 8.310 nan 0.000 0.501 80 T N -3.130 111.502 114.554 0.129 0.000 3.145 80 T HA 0.633 4.983 4.350 0.000 0.000 0.281 80 T C 0.388 175.096 174.700 0.013 0.000 1.003 80 T CA 0.011 62.137 62.100 0.043 0.000 0.901 80 T CB 0.607 69.473 68.868 -0.003 0.000 1.112 80 T HN 0.801 nan 8.240 nan 0.000 0.535 81 G N 0.026 108.902 108.800 0.126 0.000 2.377 81 G HA2 0.482 4.442 3.960 0.000 0.000 0.297 81 G HA3 0.482 4.442 3.960 0.000 0.000 0.297 81 G C -1.452 173.642 174.900 0.325 0.000 1.547 81 G CA -0.654 44.541 45.100 0.157 0.000 0.833 81 G HN 0.189 nan 8.290 nan 0.000 0.583 82 T N -0.300 114.419 114.554 0.275 0.000 2.907 82 T HA 0.799 5.149 4.350 0.000 0.000 0.292 82 T C -0.204 174.521 174.700 0.042 0.000 1.043 82 T CA -0.393 61.794 62.100 0.144 0.000 1.003 82 T CB 1.757 70.646 68.868 0.036 0.000 1.084 82 T HN 1.664 nan 8.240 nan 0.000 0.483 83 V N -0.794 119.008 119.914 -0.186 0.000 2.841 83 V HA 0.920 5.040 4.120 0.000 0.000 0.310 83 V C -0.542 175.311 176.094 -0.403 0.000 1.090 83 V CA -0.688 61.333 62.300 -0.465 0.000 0.930 83 V CB 2.026 33.244 31.823 -1.009 0.000 1.014 83 V HN 0.799 nan 8.190 nan 0.000 0.425 84 S N 1.210 116.691 115.700 -0.366 0.000 2.566 84 S HA 1.040 5.510 4.470 0.000 0.000 0.298 84 S C 0.201 174.650 174.600 -0.251 0.000 1.083 84 S CA 0.193 58.243 58.200 -0.250 0.000 0.978 84 S CB 1.784 64.896 63.200 -0.146 0.000 1.073 84 S HN 1.767 nan 8.310 nan 0.000 0.491 85 G N 0.896 109.595 108.800 -0.169 0.000 2.364 85 G HA2 0.547 4.507 3.960 0.000 0.000 0.286 85 G HA3 0.547 4.507 3.960 0.000 0.000 0.286 85 G C -1.986 172.894 174.900 -0.034 0.000 1.241 85 G CA -0.619 44.390 45.100 -0.151 0.000 0.887 85 G HN 0.752 nan 8.290 nan 0.000 0.484 86 F N -1.139 118.759 119.950 -0.088 0.000 2.620 86 F HA 0.874 5.401 4.527 -0.000 0.000 0.320 86 F C -0.572 175.142 175.800 -0.142 0.000 1.069 86 F CA -1.594 56.347 58.000 -0.098 0.000 0.953 86 F CB 1.121 40.076 39.000 -0.075 0.000 1.322 86 F HN 0.437 nan 8.300 nan 0.000 0.479 87 L N 1.594 122.815 121.223 -0.002 0.000 2.399 87 L HA 0.687 5.027 4.340 0.000 0.000 0.266 87 L C -0.086 176.678 176.870 -0.177 0.000 1.114 87 L CA -0.372 54.362 54.840 -0.176 0.000 0.804 87 L CB 1.559 43.541 42.059 -0.129 0.000 1.146 87 L HN 0.823 nan 8.230 nan 0.000 0.451 88 S N 0.364 115.787 115.700 -0.462 0.000 2.596 88 S HA 0.419 4.889 4.470 0.000 0.000 0.270 88 S C -1.434 172.867 174.600 -0.499 0.000 1.155 88 S CA -0.692 57.267 58.200 -0.401 0.000 0.827 88 S CB 2.471 65.482 63.200 -0.315 0.000 1.130 88 S HN 0.574 nan 8.310 nan 0.000 0.467 89 Q N 0.966 120.666 119.800 -0.166 0.000 2.375 89 Q HA 0.642 4.982 4.340 0.000 0.000 0.271 89 Q C -2.073 174.074 176.000 0.244 0.000 1.074 89 Q CA -0.479 55.340 55.803 0.027 0.000 0.808 89 Q CB 1.759 30.484 28.738 -0.021 0.000 1.327 89 Q HN 0.684 nan 8.270 nan 0.000 0.441 90 D N 1.497 122.097 120.400 0.333 0.000 2.725 90 D HA 0.253 4.893 4.640 0.000 0.000 0.292 90 D C -1.118 175.279 176.300 0.162 0.000 1.288 90 D CA -0.510 53.669 54.000 0.299 0.000 0.784 90 D CB 1.291 42.353 40.800 0.436 0.000 1.308 90 D HN 0.671 nan 8.370 nan 0.000 0.429 91 I N -0.100 120.545 120.570 0.125 0.000 2.416 91 I HA 0.485 4.655 4.170 0.000 0.000 0.288 91 I C -0.320 175.808 176.117 0.018 0.000 1.051 91 I CA -0.291 61.049 61.300 0.068 0.000 1.375 91 I CB 0.516 38.559 38.000 0.073 0.000 1.407 91 I HN 0.180 nan 8.210 nan 0.000 0.516 92 I N 5.668 126.229 120.570 -0.014 0.000 2.378 92 I HA 0.267 4.437 4.170 0.000 0.000 0.291 92 I C -0.007 176.106 176.117 -0.007 0.000 0.992 92 I CA -0.441 60.826 61.300 -0.054 0.000 1.154 92 I CB 2.103 40.033 38.000 -0.116 0.000 1.315 92 I HN 0.611 nan 8.210 nan 0.000 0.448 93 T N 5.934 120.493 114.554 0.008 0.000 2.728 93 T HA 0.348 4.698 4.350 0.000 0.000 0.296 93 T C -0.088 174.638 174.700 0.042 0.000 0.940 93 T CA -0.356 61.761 62.100 0.029 0.000 1.013 93 T CB 0.839 69.730 68.868 0.037 0.000 0.912 93 T HN 0.230 nan 8.240 nan 0.000 0.484 94 V N 2.989 122.931 119.914 0.048 0.000 2.305 94 V HA 0.523 4.643 4.120 0.000 0.000 0.275 94 V C 1.020 177.140 176.094 0.043 0.000 1.020 94 V CA -0.954 61.390 62.300 0.075 0.000 0.811 94 V CB 0.728 32.609 31.823 0.097 0.000 1.031 94 V HN 1.151 nan 8.190 nan 0.000 0.439 95 G N 3.406 112.230 108.800 0.039 0.000 2.369 95 G HA2 0.093 4.053 3.960 0.000 0.000 0.286 95 G HA3 0.093 4.053 3.960 0.000 0.000 0.286 95 G C 1.222 176.131 174.900 0.015 0.000 0.938 95 G CA 1.010 46.120 45.100 0.016 0.000 1.271 95 G HN 2.054 nan 8.290 nan 0.000 0.488 96 G N -0.701 108.112 108.800 0.021 0.000 2.399 96 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 96 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 96 G C 0.584 175.496 174.900 0.020 0.000 1.096 96 G CA 0.092 45.204 45.100 0.020 0.000 0.650 96 G HN 1.238 nan 8.290 nan 0.000 0.512 97 I N 2.562 123.145 120.570 0.021 0.000 2.474 97 I HA 0.435 4.605 4.170 0.000 0.000 0.287 97 I C 0.091 176.221 176.117 0.021 0.000 1.048 97 I CA 0.074 61.386 61.300 0.019 0.000 1.383 97 I CB 1.497 39.509 38.000 0.020 0.000 1.412 97 I HN 0.098 nan 8.210 nan 0.000 0.531 98 T N 6.341 120.906 114.554 0.018 0.000 2.792 98 T HA 0.563 4.913 4.350 0.000 0.000 0.280 98 T C -0.484 174.226 174.700 0.016 0.000 0.990 98 T CA -0.538 61.574 62.100 0.020 0.000 0.960 98 T CB 1.473 70.355 68.868 0.023 0.000 0.939 98 T HN 0.450 nan 8.240 nan 0.000 0.439 99 V N 0.726 120.649 119.914 0.015 0.000 2.888 99 V HA 0.716 4.836 4.120 0.000 0.000 0.309 99 V C -0.178 175.929 176.094 0.022 0.000 1.114 99 V CA -0.915 61.393 62.300 0.013 0.000 0.940 99 V CB 1.845 33.671 31.823 0.005 0.000 1.021 99 V HN 0.720 nan 8.190 nan 0.000 0.426 100 T N 4.112 118.683 114.554 0.027 0.000 2.794 100 T HA 0.566 4.916 4.350 0.000 0.000 0.296 100 T C -0.360 174.368 174.700 0.046 0.000 0.949 100 T CA 0.288 62.414 62.100 0.043 0.000 1.101 100 T CB 0.903 69.794 68.868 0.039 0.000 0.905 100 T HN 0.991 nan 8.240 nan 0.000 0.516 101 Q N 2.609 122.454 119.800 0.075 0.000 2.379 101 Q HA 0.500 4.840 4.340 0.000 0.000 0.278 101 Q C -1.297 174.802 176.000 0.165 0.000 1.068 101 Q CA -0.745 55.114 55.803 0.092 0.000 0.816 101 Q CB 1.395 30.171 28.738 0.064 0.000 1.387 101 Q HN 0.429 nan 8.270 nan 0.000 0.413 102 M N 4.513 124.179 119.600 0.108 0.000 2.144 102 M HA 0.418 4.898 4.480 0.000 0.000 0.356 102 M C -1.107 175.260 176.300 0.113 0.000 1.217 102 M CA -0.168 55.163 55.300 0.052 0.000 1.087 102 M CB -0.116 32.481 32.600 -0.005 0.000 1.609 102 M HN 0.701 nan 8.290 nan 0.000 0.467 103 F N 0.410 120.310 119.950 -0.084 0.000 2.675 103 F HA 0.919 5.446 4.527 -0.000 0.000 0.324 103 F C -0.042 175.686 175.800 -0.119 0.000 1.106 103 F CA -1.474 56.462 58.000 -0.107 0.000 0.970 103 F CB 0.915 39.806 39.000 -0.182 0.000 1.385 103 F HN 0.490 nan 8.300 nan 0.000 0.489 104 G N 0.374 109.191 108.800 0.028 0.000 2.343 104 G HA2 0.473 4.433 3.960 0.000 0.000 0.319 104 G HA3 0.473 4.433 3.960 0.000 0.000 0.319 104 G C -1.439 173.383 174.900 -0.130 0.000 1.126 104 G CA -0.615 44.395 45.100 -0.150 0.000 0.889 104 G HN 0.692 nan 8.290 nan 0.000 0.457 105 E N 1.735 121.629 120.200 -0.510 0.000 2.046 105 E HA 0.234 4.584 4.350 0.000 0.000 0.279 105 E C -0.267 176.027 176.600 -0.511 0.000 0.989 105 E CA -0.372 55.740 56.400 -0.479 0.000 0.798 105 E CB 1.734 30.935 29.700 -0.831 0.000 1.086 105 E HN 0.194 nan 8.360 nan 0.000 0.399 106 V N 3.468 123.245 119.914 -0.229 0.000 2.555 106 V HA -0.002 4.118 4.120 0.000 0.000 0.286 106 V C 1.326 177.301 176.094 -0.198 0.000 1.044 106 V CA 0.536 62.664 62.300 -0.286 0.000 1.026 106 V CB 1.151 32.726 31.823 -0.413 0.000 0.981 106 V HN 0.814 nan 8.190 nan 0.000 0.480 107 T N 0.614 115.063 114.554 -0.176 0.000 3.044 107 T HA 0.327 4.677 4.350 0.000 0.000 0.260 107 T C 0.262 174.820 174.700 -0.237 0.000 1.019 107 T CA -0.187 61.874 62.100 -0.066 0.000 0.921 107 T CB 0.083 69.014 68.868 0.105 0.000 1.053 107 T HN 0.628 nan 8.240 nan 0.000 0.533 108 E N 0.972 120.895 120.200 -0.462 0.000 2.373 108 E HA 0.449 4.799 4.350 0.000 0.000 0.251 108 E C -1.540 174.560 176.600 -0.833 0.000 0.923 108 E CA -0.085 55.778 56.400 -0.895 0.000 0.798 108 E CB 1.838 31.283 29.700 -0.425 0.000 1.303 108 E HN 0.232 nan 8.360 nan 0.000 0.412 109 M N 4.875 123.881 119.600 -0.990 0.000 2.016 109 M HA 0.316 4.796 4.480 0.000 0.000 0.315 109 M C -2.540 173.683 176.300 -0.127 0.000 0.930 109 M CA -2.197 52.787 55.300 -0.526 0.000 0.899 109 M CB 1.182 33.538 32.600 -0.406 0.000 1.401 109 M HN 0.130 nan 8.290 nan 0.000 0.386 110 P HA 0.028 nan 4.420 nan 0.000 0.265 110 P C 0.214 177.679 177.300 0.274 0.000 1.193 110 P CA 0.289 63.543 63.100 0.255 0.000 0.765 110 P CB 0.831 32.657 31.700 0.211 0.000 0.823 111 A N 4.585 127.534 122.820 0.215 0.000 1.884 111 A HA -0.167 4.153 4.320 0.000 0.000 0.219 111 A C 1.045 178.664 177.584 0.059 0.000 1.197 111 A CA 1.546 53.663 52.037 0.133 0.000 0.637 111 A CB -1.014 18.040 19.000 0.090 0.000 0.827 111 A HN 0.516 nan 8.150 nan 0.000 0.450 112 L N 0.247 121.488 121.223 0.030 0.000 2.272 112 L HA 0.349 4.689 4.340 0.000 0.000 0.289 112 L C -1.383 175.433 176.870 -0.091 0.000 1.032 112 L CA -1.149 53.658 54.840 -0.055 0.000 0.810 112 L CB 1.568 43.600 42.059 -0.045 0.000 1.205 112 L HN 0.177 nan 8.230 nan 0.000 0.422 113 P HA 0.056 nan 4.420 nan 0.000 0.259 113 P C 1.362 178.422 177.300 -0.400 0.000 1.233 113 P CA 0.330 63.212 63.100 -0.363 0.000 0.827 113 P CB 0.270 31.699 31.700 -0.452 0.000 1.154 114 F N -0.333 119.583 119.950 -0.057 0.000 2.373 114 F HA -0.088 4.439 4.527 -0.000 0.000 0.300 114 F C 2.379 178.151 175.800 -0.047 0.000 1.080 114 F CA 0.793 58.725 58.000 -0.113 0.000 1.417 114 F CB -0.785 38.137 39.000 -0.131 0.000 1.070 114 F HN -0.152 nan 8.300 nan 0.000 0.546 115 M N -0.523 119.121 119.600 0.074 0.000 2.476 115 M HA -0.039 4.441 4.480 0.000 0.000 0.262 115 M C 1.643 177.909 176.300 -0.057 0.000 1.079 115 M CA 1.293 56.600 55.300 0.010 0.000 1.104 115 M CB -0.752 31.802 32.600 -0.076 0.000 1.409 115 M HN 0.217 nan 8.290 nan 0.000 0.467 116 L N -0.803 120.377 121.223 -0.072 0.000 2.607 116 L HA 0.248 4.588 4.340 0.000 0.000 0.228 116 L C 0.759 177.584 176.870 -0.075 0.000 1.123 116 L CA -0.529 54.272 54.840 -0.065 0.000 0.890 116 L CB -0.312 41.709 42.059 -0.063 0.000 1.103 116 L HN -0.002 nan 8.230 nan 0.000 0.468 117 A N 0.086 122.808 122.820 -0.162 0.000 2.320 117 A HA 0.226 4.546 4.320 0.000 0.000 0.287 117 A C 1.042 178.446 177.584 -0.300 0.000 1.181 117 A CA -0.354 51.429 52.037 -0.423 0.000 0.831 117 A CB 0.572 18.951 19.000 -1.035 0.000 1.102 117 A HN 0.126 nan 8.150 nan 0.000 0.513 118 E N 1.438 121.461 120.200 -0.295 0.000 2.285 118 E HA -0.001 4.349 4.350 0.000 0.000 0.194 118 E C 0.017 176.330 176.600 -0.478 0.000 0.997 118 E CA 0.489 56.657 56.400 -0.387 0.000 0.845 118 E CB -0.042 29.393 29.700 -0.443 0.000 0.782 118 E HN 0.750 nan 8.360 nan 0.000 0.491 119 F N -0.480 119.229 119.950 -0.401 0.000 2.370 119 F HA 0.337 4.864 4.527 0.000 0.000 0.319 119 F C 1.034 176.772 175.800 -0.103 0.000 1.129 119 F CA -0.862 56.869 58.000 -0.449 0.000 1.109 119 F CB 0.553 39.337 39.000 -0.361 0.000 1.262 119 F HN -0.350 nan 8.300 nan 0.000 0.534 120 D N 0.306 120.752 120.400 0.077 0.000 2.290 120 D HA 0.226 4.866 4.640 0.000 0.000 0.224 120 D C 0.872 177.031 176.300 -0.235 0.000 0.967 120 D CA 1.142 55.159 54.000 0.029 0.000 0.893 120 D CB 0.296 41.224 40.800 0.214 0.000 1.037 120 D HN 0.744 nan 8.370 nan 0.000 0.477 121 G N -0.312 108.280 108.800 -0.346 0.000 3.021 121 G HA2 0.534 4.494 3.960 0.000 0.000 0.290 121 G HA3 0.534 4.494 3.960 0.000 0.000 0.290 121 G C -1.496 172.809 174.900 -0.992 0.000 1.291 121 G CA -0.303 44.130 45.100 -1.113 0.000 0.834 121 G HN -0.025 nan 8.290 nan 0.000 0.564 122 V N -0.373 118.715 119.914 -1.377 0.000 2.709 122 V HA 0.578 4.698 4.120 0.000 0.000 0.308 122 V C -0.705 175.041 176.094 -0.580 0.000 1.062 122 V CA -0.693 61.106 62.300 -0.834 0.000 0.901 122 V CB 1.868 33.367 31.823 -0.540 0.000 1.003 122 V HN 0.528 nan 8.190 nan 0.000 0.425 123 V N 3.077 122.690 119.914 -0.501 0.000 2.313 123 V HA 0.575 4.695 4.120 0.000 0.000 0.278 123 V C 0.828 176.810 176.094 -0.186 0.000 1.017 123 V CA -0.339 61.742 62.300 -0.365 0.000 0.823 123 V CB 1.490 32.980 31.823 -0.556 0.000 1.010 123 V HN 1.024 nan 8.190 nan 0.000 0.443 124 G N 5.089 113.856 108.800 -0.056 0.000 2.361 124 G HA2 0.376 4.336 3.960 0.000 0.000 0.260 124 G HA3 0.376 4.336 3.960 0.000 0.000 0.260 124 G C 0.537 175.433 174.900 -0.007 0.000 1.261 124 G CA -0.400 44.710 45.100 0.017 0.000 0.897 124 G HN 0.530 nan 8.290 nan 0.000 0.499 125 M N 2.695 122.268 119.600 -0.044 0.000 2.383 125 M HA 0.184 4.664 4.480 0.000 0.000 0.247 125 M C 1.413 177.783 176.300 0.116 0.000 1.117 125 M CA -0.723 54.487 55.300 -0.151 0.000 0.995 125 M CB 0.108 32.407 32.600 -0.503 0.000 1.480 125 M HN 0.517 nan 8.290 nan 0.000 0.485 126 G N 0.097 109.013 108.800 0.194 0.000 2.653 126 G HA2 0.372 4.332 3.960 0.000 0.000 0.265 126 G HA3 0.372 4.332 3.960 0.000 0.000 0.265 126 G C -0.589 174.378 174.900 0.111 0.000 1.237 126 G CA -0.501 44.777 45.100 0.298 0.000 0.946 126 G HN 0.138 nan 8.290 nan 0.000 0.522 127 F N -0.959 119.017 119.950 0.043 0.000 2.406 127 F HA 0.263 4.790 4.527 -0.000 0.000 0.327 127 F C 1.715 177.533 175.800 0.030 0.000 1.153 127 F CA -0.485 57.518 58.000 0.004 0.000 1.218 127 F CB 1.163 40.084 39.000 -0.132 0.000 1.215 127 F HN 0.300 nan 8.300 nan 0.000 0.570 128 I N 0.727 121.427 120.570 0.216 0.000 2.454 128 I HA -0.240 3.930 4.170 0.000 0.000 0.254 128 I C 1.638 177.818 176.117 0.105 0.000 1.156 128 I CA 1.293 62.671 61.300 0.130 0.000 1.433 128 I CB -0.080 37.981 38.000 0.101 0.000 1.082 128 I HN 0.674 nan 8.210 nan 0.000 0.432 129 E N 0.552 120.821 120.200 0.116 0.000 2.160 129 E HA -0.245 4.105 4.350 0.000 0.000 0.195 129 E C 1.626 178.252 176.600 0.043 0.000 0.991 129 E CA 1.034 57.463 56.400 0.049 0.000 0.810 129 E CB -0.048 29.648 29.700 -0.007 0.000 0.742 129 E HN 0.495 nan 8.360 nan 0.000 0.466 130 Q N -0.674 119.172 119.800 0.076 0.000 2.247 130 Q HA 0.302 4.642 4.340 0.000 0.000 0.204 130 Q C -0.338 175.695 176.000 0.055 0.000 0.872 130 Q CA 0.078 55.917 55.803 0.061 0.000 0.951 130 Q CB 0.764 29.554 28.738 0.087 0.000 1.099 130 Q HN 0.150 nan 8.270 nan 0.000 0.501 131 A N 1.633 124.488 122.820 0.058 0.000 2.451 131 A HA 0.258 4.578 4.320 0.000 0.000 0.266 131 A C 0.215 177.810 177.584 0.018 0.000 1.119 131 A CA -0.360 51.704 52.037 0.046 0.000 0.786 131 A CB 0.030 19.061 19.000 0.053 0.000 1.061 131 A HN 0.120 nan 8.150 nan 0.000 0.503 132 I N 2.394 122.965 120.570 0.002 0.000 2.598 132 I HA 0.215 4.385 4.170 0.000 0.000 0.284 132 I C 1.499 177.606 176.117 -0.015 0.000 1.140 132 I CA 1.712 63.000 61.300 -0.020 0.000 1.420 132 I CB -0.368 37.602 38.000 -0.049 0.000 1.387 132 I HN 1.095 nan 8.210 nan 0.000 0.553 133 G N 6.344 115.135 108.800 -0.016 0.000 2.143 133 G HA2 -0.350 3.610 3.960 0.000 0.000 0.249 133 G HA3 -0.350 3.610 3.960 0.000 0.000 0.249 133 G C 0.792 175.688 174.900 -0.006 0.000 0.981 133 G CA 0.212 45.303 45.100 -0.015 0.000 0.665 133 G HN 0.732 nan 8.290 nan 0.000 0.528 134 R N -2.501 118.000 120.500 0.002 0.000 3.516 134 R HA -0.177 4.163 4.340 0.000 0.000 0.271 134 R C 0.450 176.758 176.300 0.012 0.000 1.098 134 R CA 0.816 56.922 56.100 0.010 0.000 0.732 134 R CB -2.391 27.912 30.300 0.006 0.000 1.152 134 R HN 0.637 nan 8.270 nan 0.000 0.455 135 V N 1.359 121.281 119.914 0.014 0.000 2.530 135 V HA 0.054 4.174 4.120 0.000 0.000 0.282 135 V C 1.255 177.367 176.094 0.030 0.000 1.048 135 V CA 0.073 62.382 62.300 0.015 0.000 0.997 135 V CB 1.674 33.505 31.823 0.013 0.000 0.987 135 V HN 0.167 nan 8.190 nan 0.000 0.477 136 T N 8.619 123.190 114.554 0.028 0.000 2.831 136 T HA 0.111 4.461 4.350 0.000 0.000 0.291 136 T C -2.215 172.513 174.700 0.046 0.000 0.981 136 T CA -0.280 61.842 62.100 0.036 0.000 1.174 136 T CB 0.352 69.236 68.868 0.026 0.000 0.929 136 T HN 0.500 nan 8.240 nan 0.000 0.532 137 P HA 0.168 nan 4.420 nan 0.000 0.269 137 P C 1.166 178.507 177.300 0.068 0.000 1.209 137 P CA -0.343 62.800 63.100 0.072 0.000 0.776 137 P CB 0.547 32.304 31.700 0.094 0.000 0.876 138 I N 2.186 122.795 120.570 0.066 0.000 2.264 138 I HA -0.265 3.905 4.170 0.000 0.000 0.248 138 I C 1.715 177.881 176.117 0.082 0.000 1.111 138 I CA 1.457 62.792 61.300 0.058 0.000 1.382 138 I CB -0.134 37.894 38.000 0.046 0.000 1.060 138 I HN 0.319 nan 8.210 nan 0.000 0.418 139 F N 1.483 121.411 119.950 -0.038 0.000 2.186 139 F HA -0.257 4.270 4.527 -0.000 0.000 0.299 139 F C 2.007 177.819 175.800 0.021 0.000 1.090 139 F CA 1.580 59.562 58.000 -0.029 0.000 1.307 139 F CB -0.087 38.877 39.000 -0.061 0.000 1.019 139 F HN 0.139 nan 8.300 nan 0.000 0.489 140 D N 0.095 120.501 120.400 0.010 0.000 2.117 140 D HA -0.189 4.451 4.640 0.000 0.000 0.197 140 D C 1.782 178.021 176.300 -0.101 0.000 0.987 140 D CA 1.478 55.447 54.000 -0.052 0.000 0.829 140 D CB -0.685 40.133 40.800 0.031 0.000 0.961 140 D HN 0.417 nan 8.370 nan 0.000 0.460 141 N N 0.016 118.681 118.700 -0.059 0.000 2.166 141 N HA -0.069 4.671 4.740 0.000 0.000 0.186 141 N C 1.908 177.364 175.510 -0.090 0.000 1.019 141 N CA 0.429 53.448 53.050 -0.051 0.000 0.856 141 N CB 0.078 38.556 38.487 -0.015 0.000 0.993 141 N HN 0.146 nan 8.380 nan 0.000 0.426 142 I N 0.884 121.368 120.570 -0.144 0.000 2.252 142 I HA -0.223 3.947 4.170 0.000 0.000 0.245 142 I C 1.960 177.947 176.117 -0.217 0.000 1.102 142 I CA 0.968 62.169 61.300 -0.164 0.000 1.385 142 I CB -0.216 37.678 38.000 -0.177 0.000 1.064 142 I HN 0.143 nan 8.210 nan 0.000 0.414 143 I N 0.314 120.675 120.570 -0.348 0.000 2.208 143 I HA -0.291 3.879 4.170 0.000 0.000 0.245 143 I C 2.567 178.604 176.117 -0.134 0.000 1.097 143 I CA 1.230 62.363 61.300 -0.278 0.000 1.363 143 I CB -0.322 37.491 38.000 -0.312 0.000 1.051 143 I HN 0.138 nan 8.210 nan 0.000 0.413 144 S N 0.166 115.803 115.700 -0.106 0.000 2.420 144 S HA -0.249 4.221 4.470 0.000 0.000 0.237 144 S C 1.782 176.355 174.600 -0.044 0.000 1.023 144 S CA 1.230 59.396 58.200 -0.057 0.000 0.991 144 S CB -0.301 62.874 63.200 -0.041 0.000 0.792 144 S HN 0.532 nan 8.310 nan 0.000 0.488 145 Q N 0.099 119.868 119.800 -0.052 0.000 2.472 145 Q HA 0.160 4.500 4.340 0.000 0.000 0.208 145 Q C 1.190 177.173 176.000 -0.028 0.000 0.958 145 Q CA 0.257 56.040 55.803 -0.034 0.000 0.932 145 Q CB -0.110 28.608 28.738 -0.032 0.000 1.007 145 Q HN 0.566 nan 8.270 nan 0.000 0.508 146 G N 1.458 110.236 108.800 -0.037 0.000 2.393 146 G HA2 -0.252 3.708 3.960 0.000 0.000 0.299 146 G HA3 -0.252 3.708 3.960 0.000 0.000 0.299 146 G C 0.597 175.489 174.900 -0.015 0.000 0.990 146 G CA 0.594 45.679 45.100 -0.024 0.000 1.118 146 G HN 0.390 nan 8.290 nan 0.000 0.513 147 V N -3.084 116.820 119.914 -0.018 0.000 3.371 147 V HA 0.463 4.583 4.120 0.000 0.000 0.246 147 V C 1.523 177.621 176.094 0.007 0.000 1.303 147 V CA 0.200 62.498 62.300 -0.004 0.000 1.156 147 V CB -0.196 31.625 31.823 -0.004 0.000 0.929 147 V HN 0.313 nan 8.190 nan 0.000 0.459 148 L N 2.332 123.557 121.223 0.004 0.000 2.499 148 L HA 0.135 4.475 4.340 0.000 0.000 0.273 148 L C 1.848 178.742 176.870 0.041 0.000 1.195 148 L CA 0.430 55.290 54.840 0.034 0.000 0.882 148 L CB 0.458 42.543 42.059 0.044 0.000 1.133 148 L HN 0.287 nan 8.230 nan 0.000 0.483 149 K N 2.277 122.708 120.400 0.051 0.000 2.211 149 K HA -0.078 4.242 4.320 0.000 0.000 0.204 149 K C -0.061 176.570 176.600 0.051 0.000 1.047 149 K CA 1.309 57.624 56.287 0.046 0.000 0.935 149 K CB 0.316 32.845 32.500 0.047 0.000 0.728 149 K HN 0.659 nan 8.250 nan 0.000 0.452 150 E N -0.693 119.553 120.200 0.075 0.000 2.392 150 E HA 0.099 4.449 4.350 0.000 0.000 0.279 150 E C -1.601 175.084 176.600 0.142 0.000 0.964 150 E CA -0.619 55.831 56.400 0.083 0.000 0.777 150 E CB 1.748 31.490 29.700 0.069 0.000 1.249 150 E HN -0.007 nan 8.360 nan 0.000 0.449 151 D N 1.509 121.997 120.400 0.147 0.000 2.801 151 D HA 0.159 4.799 4.640 0.000 0.000 0.232 151 D C -0.836 175.669 176.300 0.341 0.000 1.128 151 D CA 0.337 54.490 54.000 0.255 0.000 1.003 151 D CB 0.139 41.051 40.800 0.188 0.000 1.110 151 D HN 0.198 nan 8.370 nan 0.000 0.477 152 V N -1.630 118.497 119.914 0.355 0.000 3.216 152 V HA 0.795 4.915 4.120 0.000 0.000 0.302 152 V C -1.093 175.103 176.094 0.171 0.000 1.286 152 V CA -1.343 61.029 62.300 0.120 0.000 1.048 152 V CB 1.629 33.442 31.823 -0.016 0.000 1.081 152 V HN 0.053 nan 8.190 nan 0.000 0.442 153 F N -0.581 119.320 119.950 -0.082 0.000 2.601 153 F HA 0.948 5.475 4.527 0.000 0.000 0.309 153 F C -0.389 175.414 175.800 0.005 0.000 1.089 153 F CA -0.778 57.153 58.000 -0.115 0.000 0.940 153 F CB 1.648 40.433 39.000 -0.358 0.000 1.273 153 F HN 0.533 nan 8.300 nan 0.000 0.450 154 S N 1.421 117.230 115.700 0.181 0.000 2.566 154 S HA 0.762 5.232 4.470 0.000 0.000 0.298 154 S C -1.641 172.922 174.600 -0.061 0.000 1.083 154 S CA -0.561 57.717 58.200 0.129 0.000 0.978 154 S CB 1.572 64.931 63.200 0.266 0.000 1.073 154 S HN 0.495 nan 8.310 nan 0.000 0.491 155 F N 1.986 121.737 119.950 -0.332 0.000 2.507 155 F HA 0.483 5.010 4.527 -0.000 0.000 0.325 155 F C -0.781 174.629 175.800 -0.650 0.000 1.116 155 F CA -0.704 57.040 58.000 -0.426 0.000 0.930 155 F CB 1.444 40.182 39.000 -0.436 0.000 1.146 155 F HN 0.579 nan 8.300 nan 0.000 0.447 156 Y N 4.687 124.750 120.300 -0.395 0.000 2.326 156 Y HA 0.452 5.002 4.550 0.000 0.000 0.329 156 Y C -1.880 174.015 175.900 -0.008 0.000 0.973 156 Y CA -1.528 56.436 58.100 -0.227 0.000 1.162 156 Y CB 0.755 39.172 38.460 -0.071 0.000 1.147 156 Y HN 0.558 nan 8.280 nan 0.000 0.456 157 Y N 6.695 126.557 120.300 -0.729 0.000 2.345 157 Y HA 0.250 4.800 4.550 0.000 0.000 0.331 157 Y C 0.407 175.809 175.900 -0.829 0.000 0.959 157 Y CA -1.014 56.582 58.100 -0.838 0.000 1.204 157 Y CB 1.258 39.178 38.460 -0.900 0.000 1.135 157 Y HN 0.693 nan 8.280 nan 0.000 0.477 158 N N 2.672 121.014 118.700 -0.597 0.000 2.347 158 N HA 0.257 4.997 4.740 0.000 0.000 0.253 158 N C -0.555 174.939 175.510 -0.026 0.000 1.274 158 N CA -0.599 52.241 53.050 -0.349 0.000 0.941 158 N CB 0.821 39.230 38.487 -0.131 0.000 1.200 158 N HN 0.604 nan 8.380 nan 0.000 0.514 159 R N 0.699 121.207 120.500 0.012 0.000 2.459 159 R HA 0.097 4.437 4.340 0.000 0.000 0.281 159 R C -0.397 175.922 176.300 0.031 0.000 1.050 159 R CA -0.630 55.488 56.100 0.030 0.000 1.055 159 R CB 0.513 30.821 30.300 0.014 0.000 1.045 159 R HN 0.566 nan 8.270 nan 0.000 0.495 160 D N 0.214 120.623 120.400 0.015 0.000 2.383 160 D HA -0.051 4.589 4.640 0.000 0.000 0.233 160 D C -0.745 175.560 176.300 0.009 0.000 1.233 160 D CA 1.002 54.997 54.000 -0.007 0.000 0.881 160 D CB 0.706 41.502 40.800 -0.006 0.000 1.212 160 D HN 0.283 nan 8.370 nan 0.000 0.467 161 S N 0.241 115.945 115.700 0.007 0.000 2.562 161 S HA 0.159 4.629 4.470 0.000 0.000 0.274 161 S C 0.052 174.665 174.600 0.021 0.000 1.160 161 S CA -0.629 57.582 58.200 0.020 0.000 0.933 161 S CB 1.051 64.269 63.200 0.029 0.000 1.100 161 S HN 0.436 nan 8.310 nan 0.000 0.468 162 E N 2.125 122.338 120.200 0.023 0.000 2.511 162 E HA 0.002 4.352 4.350 0.000 0.000 0.196 162 E C 0.157 176.773 176.600 0.026 0.000 1.066 162 E CA 0.267 56.682 56.400 0.025 0.000 0.871 162 E CB -0.075 29.639 29.700 0.024 0.000 0.863 162 E HN 0.679 nan 8.360 nan 0.000 0.520 163 N N -0.150 118.566 118.700 0.027 0.000 2.746 163 N HA 0.185 4.925 4.740 0.000 0.000 0.250 163 N C -1.000 174.526 175.510 0.028 0.000 1.146 163 N CA -0.390 52.676 53.050 0.027 0.000 0.828 163 N CB 1.413 39.916 38.487 0.026 0.000 1.158 163 N HN -0.265 nan 8.380 nan 0.000 0.519 164 S N 2.105 117.821 115.700 0.027 0.000 2.887 164 S HA -0.106 4.364 4.470 0.000 0.000 0.337 164 S C 0.935 175.551 174.600 0.028 0.000 1.209 164 S CA 0.286 58.502 58.200 0.027 0.000 1.186 164 S CB -0.072 63.143 63.200 0.026 0.000 0.925 164 S HN 0.888 nan 8.310 nan 0.000 0.522 165 Q N 0.697 120.517 119.800 0.032 0.000 1.246 165 Q HA -0.012 4.328 4.340 0.000 0.000 0.129 165 Q C -0.353 175.675 176.000 0.046 0.000 0.630 165 Q CA -0.168 55.656 55.803 0.034 0.000 0.603 165 Q CB -0.392 28.364 28.738 0.031 0.000 1.069 165 Q HN 0.600 nan 8.270 nan 0.000 0.324 166 S N 2.642 118.373 115.700 0.052 0.000 2.437 166 S HA 0.668 5.138 4.470 0.000 0.000 0.305 166 S C 0.284 174.930 174.600 0.076 0.000 1.109 166 S CA -0.963 57.281 58.200 0.074 0.000 1.099 166 S CB 1.315 64.560 63.200 0.076 0.000 1.004 166 S HN 0.451 nan 8.310 nan 0.000 0.475 167 L N 1.604 122.889 121.223 0.102 0.000 2.490 167 L HA 0.535 4.875 4.340 0.000 0.000 0.274 167 L C 1.170 178.093 176.870 0.088 0.000 1.201 167 L CA -0.410 54.484 54.840 0.091 0.000 0.869 167 L CB -0.158 41.970 42.059 0.115 0.000 1.123 167 L HN 0.793 nan 8.230 nan 0.000 0.484 168 G N 2.033 110.855 108.800 0.036 0.000 2.534 168 G HA2 0.423 4.383 3.960 0.000 0.000 0.217 168 G HA3 0.423 4.383 3.960 0.000 0.000 0.217 168 G C 0.595 175.545 174.900 0.084 0.000 1.128 168 G CA 0.451 45.565 45.100 0.023 0.000 0.784 168 G HN 1.273 nan 8.290 nan 0.000 0.542 169 G N -1.708 107.133 108.800 0.069 0.000 2.320 169 G HA2 0.467 4.427 3.960 0.000 0.000 0.297 169 G HA3 0.467 4.427 3.960 0.000 0.000 0.297 169 G C -1.903 173.061 174.900 0.108 0.000 1.344 169 G CA -0.184 44.945 45.100 0.048 0.000 0.851 169 G HN 0.560 nan 8.290 nan 0.000 0.567 170 Q N -0.715 119.150 119.800 0.108 0.000 2.386 170 Q HA 0.625 4.965 4.340 0.000 0.000 0.274 170 Q C -2.035 173.850 176.000 -0.191 0.000 1.011 170 Q CA -0.911 54.888 55.803 -0.007 0.000 0.867 170 Q CB 2.521 31.294 28.738 0.059 0.000 1.409 170 Q HN 0.948 nan 8.270 nan 0.000 0.395 171 I N 3.685 124.026 120.570 -0.382 0.000 2.433 171 I HA 0.553 4.723 4.170 0.000 0.000 0.292 171 I C -1.459 174.444 176.117 -0.356 0.000 1.001 171 I CA -0.947 59.964 61.300 -0.649 0.000 1.119 171 I CB 1.678 38.980 38.000 -1.164 0.000 1.289 171 I HN 0.527 nan 8.210 nan 0.000 0.438 172 V N 8.004 127.801 119.914 -0.195 0.000 2.417 172 V HA 0.374 4.494 4.120 0.000 0.000 0.291 172 V C -0.408 175.699 176.094 0.022 0.000 1.024 172 V CA -0.677 61.600 62.300 -0.038 0.000 0.861 172 V CB 1.575 33.452 31.823 0.091 0.000 0.985 172 V HN 0.456 nan 8.190 nan 0.000 0.436 173 L N 4.239 125.489 121.223 0.044 0.000 2.264 173 L HA 0.756 5.096 4.340 0.000 0.000 0.289 173 L C 1.012 177.998 176.870 0.192 0.000 1.044 173 L CA 1.012 55.954 54.840 0.170 0.000 0.807 173 L CB 0.696 42.844 42.059 0.149 0.000 1.192 173 L HN 0.950 nan 8.230 nan 0.000 0.425 174 G N 1.752 110.711 108.800 0.264 0.000 2.163 174 G HA2 0.143 4.103 3.960 0.000 0.000 0.213 174 G HA3 0.143 4.103 3.960 0.000 0.000 0.213 174 G C 0.330 175.315 174.900 0.143 0.000 0.991 174 G CA 0.032 45.250 45.100 0.196 0.000 0.653 174 G HN 1.292 nan 8.290 nan 0.000 0.518 175 G N -1.662 107.222 108.800 0.141 0.000 2.367 175 G HA2 0.632 4.592 3.960 0.000 0.000 0.272 175 G HA3 0.632 4.592 3.960 0.000 0.000 0.272 175 G C -0.924 174.074 174.900 0.164 0.000 1.271 175 G CA 0.630 45.802 45.100 0.119 0.000 0.893 175 G HN 1.302 nan 8.290 nan 0.000 0.485 176 S N -0.065 115.760 115.700 0.210 0.000 2.548 176 S HA 0.597 5.067 4.470 0.000 0.000 0.286 176 S C -1.641 173.147 174.600 0.312 0.000 1.098 176 S CA -0.534 57.879 58.200 0.355 0.000 0.930 176 S CB 2.022 65.466 63.200 0.408 0.000 1.070 176 S HN 0.706 nan 8.310 nan 0.000 0.480 177 D N 2.007 122.595 120.400 0.314 0.000 2.380 177 D HA 0.370 5.010 4.640 0.000 0.000 0.230 177 D C -1.863 174.400 176.300 -0.062 0.000 1.154 177 D CA -2.248 51.837 54.000 0.143 0.000 0.859 177 D CB 1.354 42.270 40.800 0.193 0.000 1.045 177 D HN 0.044 nan 8.370 nan 0.000 0.495 178 P HA -0.139 nan 4.420 nan 0.000 0.223 178 P C 1.034 177.922 177.300 -0.686 0.000 1.144 178 P CA 0.756 63.419 63.100 -0.728 0.000 0.783 178 P CB 0.351 31.814 31.700 -0.395 0.000 0.771 179 Q N -1.015 118.512 119.800 -0.455 0.000 2.291 179 Q HA -0.146 4.194 4.340 0.000 0.000 0.205 179 Q C 0.625 176.171 176.000 -0.756 0.000 0.970 179 Q CA 1.567 57.049 55.803 -0.535 0.000 0.876 179 Q CB -0.662 27.782 28.738 -0.490 0.000 0.935 179 Q HN 0.412 nan 8.270 nan 0.000 0.455 180 H N -1.316 117.525 119.070 -0.381 0.000 2.475 180 H HA 0.267 4.823 4.556 0.000 0.000 0.276 180 H C -1.343 173.877 175.328 -0.180 0.000 1.126 180 H CA -0.267 55.560 56.048 -0.368 0.000 1.023 180 H CB 0.194 29.607 29.762 -0.582 0.000 1.669 180 H HN 0.168 nan 8.280 nan 0.000 0.573 181 Y N -1.588 118.535 120.300 -0.295 0.000 2.604 181 Y HA 0.422 4.972 4.550 -0.000 0.000 0.331 181 Y C -1.672 174.078 175.900 -0.249 0.000 1.158 181 Y CA -1.452 56.483 58.100 -0.276 0.000 1.056 181 Y CB 1.172 39.323 38.460 -0.514 0.000 1.330 181 Y HN 0.103 nan 8.280 nan 0.000 0.457 182 E N 1.599 121.805 120.200 0.010 0.000 2.378 182 E HA 0.758 5.108 4.350 0.000 0.000 0.265 182 E C 0.085 176.710 176.600 0.041 0.000 0.932 182 E CA -1.147 55.223 56.400 -0.049 0.000 0.795 182 E CB 2.410 32.069 29.700 -0.069 0.000 1.296 182 E HN 1.554 nan 8.360 nan 0.000 0.438 183 G N 0.829 109.638 108.800 0.015 0.000 2.698 183 G HA2 -0.256 3.704 3.960 0.000 0.000 0.233 183 G HA3 -0.256 3.704 3.960 0.000 0.000 0.233 183 G C -0.969 173.959 174.900 0.047 0.000 1.352 183 G CA -0.131 44.993 45.100 0.040 0.000 0.879 183 G HN 0.723 nan 8.290 nan 0.000 0.567 184 N N -1.070 117.654 118.700 0.040 0.000 2.443 184 N HA 0.646 5.386 4.740 0.000 0.000 0.293 184 N C -0.329 175.120 175.510 -0.101 0.000 1.159 184 N CA -0.772 52.268 53.050 -0.017 0.000 0.904 184 N CB 1.181 39.645 38.487 -0.039 0.000 1.214 184 N HN 0.385 nan 8.380 nan 0.000 0.513 185 F N 0.618 120.478 119.950 -0.150 0.000 2.450 185 F HA 0.142 4.669 4.527 -0.000 0.000 0.339 185 F C 0.436 175.998 175.800 -0.397 0.000 1.146 185 F CA 0.435 58.245 58.000 -0.316 0.000 1.267 185 F CB 0.486 39.073 39.000 -0.689 0.000 1.178 185 F HN 0.383 nan 8.300 nan 0.000 0.585 186 H N 1.421 120.463 119.070 -0.047 0.000 2.800 186 H HA 0.314 4.870 4.556 0.000 0.000 0.322 186 H C -1.185 174.110 175.328 -0.055 0.000 0.979 186 H CA -0.646 55.433 56.048 0.052 0.000 1.277 186 H CB 0.534 30.407 29.762 0.185 0.000 1.484 186 H HN 0.380 nan 8.280 nan 0.000 0.512 187 Y N 2.444 122.838 120.300 0.157 0.000 2.316 187 Y HA 0.451 5.001 4.550 0.000 0.000 0.324 187 Y C 0.357 176.298 175.900 0.068 0.000 1.267 187 Y CA -0.542 57.586 58.100 0.046 0.000 1.311 187 Y CB 1.059 39.506 38.460 -0.022 0.000 1.267 187 Y HN 0.394 nan 8.280 nan 0.000 0.516 188 I N 1.675 122.350 120.570 0.174 0.000 2.534 188 I HA 0.232 4.402 4.170 0.000 0.000 0.288 188 I C -0.975 175.194 176.117 0.087 0.000 1.077 188 I CA -0.739 60.634 61.300 0.121 0.000 1.051 188 I CB 1.857 39.916 38.000 0.098 0.000 1.234 188 I HN 0.629 nan 8.210 nan 0.000 0.425 189 N N 5.423 124.165 118.700 0.070 0.000 2.518 189 N HA 0.353 5.093 4.740 0.000 0.000 0.266 189 N C -0.699 174.831 175.510 0.034 0.000 1.196 189 N CA -0.601 52.475 53.050 0.044 0.000 0.947 189 N CB 0.947 39.448 38.487 0.024 0.000 1.098 189 N HN 0.361 nan 8.380 nan 0.000 0.450 190 L N 3.096 124.334 121.223 0.025 0.000 2.455 190 L HA 0.020 4.360 4.340 0.000 0.000 0.272 190 L C 1.739 178.587 176.870 -0.037 0.000 1.174 190 L CA -0.073 54.767 54.840 -0.001 0.000 0.869 190 L CB 0.467 42.492 42.059 -0.057 0.000 1.130 190 L HN 0.657 nan 8.230 nan 0.000 0.474 191 I N 1.362 121.913 120.570 -0.031 0.000 2.091 191 I HA -0.242 3.928 4.170 0.000 0.000 0.239 191 I C 1.009 177.081 176.117 -0.076 0.000 1.061 191 I CA 1.732 63.009 61.300 -0.039 0.000 1.317 191 I CB -0.127 37.857 38.000 -0.027 0.000 1.031 191 I HN 0.556 nan 8.210 nan 0.000 0.401 192 K N -0.072 120.253 120.400 -0.125 0.000 2.501 192 K HA 0.253 4.573 4.320 0.000 0.000 0.252 192 K C -0.568 175.834 176.600 -0.330 0.000 0.934 192 K CA -0.521 55.659 56.287 -0.179 0.000 0.797 192 K CB 1.633 34.043 32.500 -0.149 0.000 1.270 192 K HN -0.096 nan 8.250 nan 0.000 0.431 193 T N 1.432 115.753 114.554 -0.388 0.000 2.926 193 T HA 0.445 4.795 4.350 0.000 0.000 0.307 193 T C 0.941 175.135 174.700 -0.844 0.000 1.059 193 T CA 1.686 63.356 62.100 -0.716 0.000 1.122 193 T CB 0.066 68.658 68.868 -0.461 0.000 0.972 193 T HN 0.997 nan 8.240 nan 0.000 0.545 194 G N 1.926 109.758 108.800 -1.612 0.000 2.231 194 G HA2 -0.108 3.852 3.960 0.000 0.000 0.206 194 G HA3 -0.108 3.852 3.960 0.000 0.000 0.206 194 G C -0.171 174.398 174.900 -0.553 0.000 0.996 194 G CA -0.012 44.592 45.100 -0.826 0.000 0.645 194 G HN 1.098 nan 8.290 nan 0.000 0.498 195 V N -0.638 118.850 119.914 -0.709 0.000 2.851 195 V HA 0.511 4.631 4.120 0.000 0.000 0.307 195 V C -0.612 175.396 176.094 -0.144 0.000 1.129 195 V CA -0.823 61.351 62.300 -0.209 0.000 0.932 195 V CB 1.746 33.518 31.823 -0.085 0.000 1.024 195 V HN 0.314 nan 8.190 nan 0.000 0.426 196 W N 3.150 124.622 121.300 0.287 0.000 1.395 196 W HA 0.455 5.115 4.660 -0.000 0.000 0.451 196 W C 0.582 177.194 176.519 0.155 0.000 0.619 196 W CA 0.057 57.578 57.345 0.293 0.000 2.212 196 W CB 0.283 29.957 29.460 0.357 0.000 1.537 196 W HN 0.536 nan 8.180 nan 0.000 0.275 197 Q N 2.087 122.020 119.800 0.221 0.000 2.342 197 Q HA 0.677 5.017 4.340 0.000 0.000 0.267 197 Q C -0.290 175.764 176.000 0.089 0.000 1.038 197 Q CA -0.789 55.096 55.803 0.137 0.000 0.832 197 Q CB 1.894 30.679 28.738 0.079 0.000 1.323 197 Q HN 0.407 nan 8.270 nan 0.000 0.448 198 I N -1.200 119.413 120.570 0.071 0.000 3.174 198 I HA 0.548 4.718 4.170 0.000 0.000 0.313 198 I C -1.087 175.047 176.117 0.027 0.000 1.155 198 I CA -1.325 60.002 61.300 0.046 0.000 0.977 198 I CB 2.062 40.092 38.000 0.051 0.000 1.248 198 I HN 0.452 nan 8.210 nan 0.000 0.453 199 Q N 2.742 122.554 119.800 0.020 0.000 2.288 199 Q HA 0.441 4.781 4.340 0.000 0.000 0.258 199 Q C -0.947 175.051 176.000 -0.004 0.000 0.957 199 Q CA 0.052 55.860 55.803 0.009 0.000 0.919 199 Q CB 1.202 29.942 28.738 0.004 0.000 1.185 199 Q HN 0.724 nan 8.270 nan 0.000 0.408 200 M N 4.250 123.835 119.600 -0.025 0.000 2.149 200 M HA 0.333 4.813 4.480 0.000 0.000 0.342 200 M C -0.379 175.881 176.300 -0.066 0.000 1.068 200 M CA -0.028 55.239 55.300 -0.056 0.000 0.991 200 M CB 0.937 33.457 32.600 -0.134 0.000 1.596 200 M HN 0.630 nan 8.290 nan 0.000 0.439 201 K N 3.009 123.363 120.400 -0.077 0.000 2.487 201 K HA 0.356 4.676 4.320 0.000 0.000 0.192 201 K C 0.093 176.608 176.600 -0.141 0.000 1.027 201 K CA 0.235 56.413 56.287 -0.180 0.000 1.054 201 K CB 0.330 32.552 32.500 -0.463 0.000 0.824 201 K HN 0.914 nan 8.250 nan 0.000 0.510 202 G N -0.168 108.591 108.800 -0.068 0.000 2.352 202 G HA2 0.144 4.104 3.960 0.000 0.000 0.303 202 G HA3 0.144 4.104 3.960 0.000 0.000 0.303 202 G C -1.779 173.042 174.900 -0.133 0.000 1.593 202 G CA -1.031 44.029 45.100 -0.068 0.000 0.963 202 G HN -0.110 nan 8.290 nan 0.000 0.685 203 V N 1.155 120.939 119.914 -0.216 0.000 2.531 203 V HA 0.824 4.944 4.120 0.000 0.000 0.301 203 V C 0.329 176.271 176.094 -0.254 0.000 1.034 203 V CA -0.249 61.819 62.300 -0.386 0.000 0.865 203 V CB 1.570 33.047 31.823 -0.577 0.000 0.995 203 V HN 1.450 nan 8.190 nan 0.000 0.424 204 S N 3.509 119.037 115.700 -0.287 0.000 2.536 204 S HA 0.836 5.306 4.470 0.000 0.000 0.298 204 S C -0.960 173.533 174.600 -0.179 0.000 1.083 204 S CA -0.811 57.285 58.200 -0.173 0.000 0.995 204 S CB 2.102 65.233 63.200 -0.116 0.000 1.058 204 S HN 0.399 nan 8.310 nan 0.000 0.488 205 V N 2.852 122.704 119.914 -0.104 0.000 2.325 205 V HA 0.723 4.843 4.120 0.000 0.000 0.280 205 V C 1.019 177.092 176.094 -0.035 0.000 1.016 205 V CA 0.716 62.972 62.300 -0.074 0.000 0.818 205 V CB 0.068 31.858 31.823 -0.055 0.000 1.019 205 V HN 1.600 nan 8.190 nan 0.000 0.434 206 G N 5.370 114.158 108.800 -0.020 0.000 2.512 206 G HA2 -0.209 3.751 3.960 0.000 0.000 0.254 206 G HA3 -0.209 3.751 3.960 0.000 0.000 0.254 206 G C 0.159 175.049 174.900 -0.017 0.000 1.199 206 G CA -0.027 45.071 45.100 -0.004 0.000 0.941 206 G HN 0.813 nan 8.290 nan 0.000 0.569 207 S N 1.453 117.147 115.700 -0.010 0.000 2.921 207 S HA 0.647 5.117 4.470 0.000 0.000 0.244 207 S C -0.010 174.583 174.600 -0.011 0.000 1.291 207 S CA 0.663 58.855 58.200 -0.013 0.000 1.010 207 S CB 0.243 63.439 63.200 -0.008 0.000 1.255 207 S HN 2.030 nan 8.310 nan 0.000 0.492 208 S N -0.053 115.636 115.700 -0.017 0.000 2.400 208 S HA 0.012 4.482 4.470 0.000 0.000 0.329 208 S C -0.588 174.000 174.600 -0.021 0.000 0.795 208 S CA -0.924 57.268 58.200 -0.013 0.000 0.823 208 S CB -0.718 62.477 63.200 -0.008 0.000 1.155 208 S HN 0.218 nan 8.310 nan 0.000 0.473 209 T N 4.321 118.864 114.554 -0.018 0.000 3.416 209 T HA 0.191 4.541 4.350 0.000 0.000 0.247 209 T C 1.499 176.191 174.700 -0.014 0.000 0.973 209 T CA 0.076 62.161 62.100 -0.024 0.000 1.166 209 T CB -1.023 67.839 68.868 -0.010 0.000 1.040 209 T HN 0.749 nan 8.240 nan 0.000 0.746 210 L N 0.523 121.737 121.223 -0.014 0.000 2.591 210 L HA 0.492 4.832 4.340 0.000 0.000 0.228 210 L C 0.299 177.182 176.870 0.022 0.000 1.133 210 L CA 0.455 55.297 54.840 0.003 0.000 0.880 210 L CB -0.357 41.704 42.059 0.003 0.000 1.033 210 L HN 0.324 nan 8.230 nan 0.000 0.450 211 L N -1.463 119.772 121.223 0.021 0.000 2.303 211 L HA 0.337 4.677 4.340 0.000 0.000 0.256 211 L C 0.393 177.298 176.870 0.058 0.000 1.034 211 L CA -1.149 53.737 54.840 0.077 0.000 0.832 211 L CB 1.973 44.126 42.059 0.158 0.000 1.403 211 L HN 0.021 nan 8.230 nan 0.000 0.419 212 c N 1.508 120.193 118.600 0.142 0.000 3.744 212 c HA -0.168 4.402 4.570 0.000 0.000 0.288 212 c C 0.798 174.905 174.090 0.028 0.000 1.423 212 c CA 0.063 56.456 56.329 0.106 0.000 2.060 212 c CB -2.357 40.152 42.510 -0.002 0.000 1.337 212 c HN 0.819 nan 8.230 nan 0.000 0.640 213 E N 0.482 120.702 120.200 0.033 0.000 2.369 213 E HA 0.383 4.733 4.350 0.000 0.000 0.255 213 E C 1.076 177.682 176.600 0.009 0.000 1.172 213 E CA 0.471 56.876 56.400 0.008 0.000 0.932 213 E CB 0.209 29.916 29.700 0.012 0.000 1.040 213 E HN 0.505 nan 8.360 nan 0.000 0.454 214 D N -0.754 119.642 120.400 -0.006 0.000 3.006 214 D HA -0.209 4.431 4.640 0.000 0.000 0.208 214 D C 0.358 176.654 176.300 -0.006 0.000 1.116 214 D CA 1.926 55.923 54.000 -0.005 0.000 0.998 214 D CB -1.443 39.362 40.800 0.009 0.000 1.124 214 D HN 0.791 nan 8.370 nan 0.000 0.413 215 G N -1.063 107.732 108.800 -0.009 0.000 2.612 215 G HA2 0.315 4.275 3.960 0.000 0.000 0.686 215 G HA3 0.315 4.275 3.960 0.000 0.000 0.686 215 G C 0.004 174.922 174.900 0.031 0.000 1.274 215 G CA -0.159 44.936 45.100 -0.009 0.000 0.849 215 G HN 1.436 nan 8.290 nan 0.000 0.595 216 c N -1.529 117.093 118.600 0.036 0.000 3.211 216 c HA 0.790 5.360 4.570 0.000 0.000 0.350 216 c C -0.873 173.269 174.090 0.085 0.000 1.413 216 c CA -1.199 55.191 56.329 0.101 0.000 1.203 216 c CB 0.608 43.240 42.510 0.204 0.000 1.506 216 c HN 1.402 nan 8.230 nan 0.000 0.448 217 L N 1.711 123.022 121.223 0.148 0.000 2.334 217 L HA 0.811 5.151 4.340 0.000 0.000 0.275 217 L C 0.507 177.467 176.870 0.150 0.000 1.036 217 L CA -0.021 54.889 54.840 0.117 0.000 0.807 217 L CB 1.563 43.685 42.059 0.105 0.000 1.231 217 L HN 1.192 nan 8.230 nan 0.000 0.438 218 A N 3.196 126.063 122.820 0.078 0.000 2.375 218 A HA 0.572 4.892 4.320 0.000 0.000 0.291 218 A C -1.288 176.334 177.584 0.063 0.000 1.160 218 A CA -0.444 51.623 52.037 0.050 0.000 0.747 218 A CB 0.908 19.854 19.000 -0.090 0.000 1.170 218 A HN 0.564 nan 8.150 nan 0.000 0.458 219 L N 4.236 125.517 121.223 0.096 0.000 2.276 219 L HA 0.487 4.827 4.340 0.000 0.000 0.286 219 L C -0.744 176.189 176.870 0.105 0.000 1.061 219 L CA -0.154 54.762 54.840 0.127 0.000 0.807 219 L CB 1.410 43.551 42.059 0.136 0.000 1.177 219 L HN 0.425 nan 8.230 nan 0.000 0.429 220 V N 5.001 125.017 119.914 0.169 0.000 2.304 220 V HA 0.170 4.290 4.120 0.000 0.000 0.262 220 V C -0.152 176.046 176.094 0.174 0.000 1.061 220 V CA -0.593 61.801 62.300 0.156 0.000 0.872 220 V CB 0.852 32.790 31.823 0.191 0.000 1.077 220 V HN 0.617 nan 8.190 nan 0.000 0.480 221 D N 3.461 123.914 120.400 0.088 0.000 2.412 221 D HA 0.199 4.839 4.640 0.000 0.000 0.224 221 D C 1.437 177.708 176.300 -0.048 0.000 1.093 221 D CA -0.126 53.895 54.000 0.035 0.000 0.850 221 D CB 1.833 42.678 40.800 0.075 0.000 1.046 221 D HN 0.600 nan 8.370 nan 0.000 0.507 222 T N -0.175 114.239 114.554 -0.233 0.000 3.072 222 T HA 0.042 4.392 4.350 0.000 0.000 0.266 222 T C 1.546 176.209 174.700 -0.061 0.000 1.127 222 T CA 0.450 62.334 62.100 -0.360 0.000 1.107 222 T CB 0.141 68.311 68.868 -1.164 0.000 0.910 222 T HN 0.297 nan 8.240 nan 0.000 0.513 223 G N 0.362 109.128 108.800 -0.056 0.000 3.284 223 G HA2 0.576 4.536 3.960 0.000 0.000 0.236 223 G HA3 0.576 4.536 3.960 0.000 0.000 0.236 223 G C 0.287 175.183 174.900 -0.006 0.000 1.158 223 G CA -0.013 45.070 45.100 -0.028 0.000 0.774 223 G HN 0.792 nan 8.290 nan 0.000 0.545 224 A N -0.250 122.588 122.820 0.030 0.000 2.330 224 A HA 0.676 4.996 4.320 0.000 0.000 0.327 224 A C 1.183 178.758 177.584 -0.016 0.000 1.155 224 A CA -0.237 51.816 52.037 0.026 0.000 0.803 224 A CB 1.401 20.442 19.000 0.069 0.000 1.208 224 A HN 0.058 nan 8.150 nan 0.000 0.477 225 S N 0.422 116.019 115.700 -0.171 0.000 2.428 225 S HA 0.047 4.517 4.470 0.000 0.000 0.230 225 S C 0.168 174.452 174.600 -0.526 0.000 1.014 225 S CA 1.365 59.290 58.200 -0.460 0.000 0.957 225 S CB -0.354 62.263 63.200 -0.973 0.000 0.784 225 S HN 0.705 nan 8.310 nan 0.000 0.499 226 Y N -0.801 119.538 120.300 0.065 0.000 2.914 226 Y HA 0.617 5.167 4.550 -0.000 0.000 0.315 226 Y C -0.139 175.836 175.900 0.124 0.000 1.345 226 Y CA -1.398 56.764 58.100 0.102 0.000 1.121 226 Y CB 0.634 39.102 38.460 0.013 0.000 1.363 226 Y HN -0.144 nan 8.280 nan 0.000 0.566 227 I N 1.591 122.386 120.570 0.376 0.000 2.378 227 I HA 0.422 4.592 4.170 0.000 0.000 0.291 227 I C -0.721 175.576 176.117 0.300 0.000 0.992 227 I CA -0.269 61.191 61.300 0.268 0.000 1.154 227 I CB 1.321 39.479 38.000 0.264 0.000 1.315 227 I HN 0.661 nan 8.210 nan 0.000 0.448 228 S N 4.195 120.046 115.700 0.251 0.000 2.599 228 S HA 0.959 5.429 4.470 0.000 0.000 0.287 228 S C -0.534 174.063 174.600 -0.004 0.000 1.105 228 S CA -0.754 57.536 58.200 0.150 0.000 0.899 228 S CB 2.405 65.683 63.200 0.130 0.000 1.100 228 S HN 0.784 nan 8.310 nan 0.000 0.482 229 G N 0.444 109.045 108.800 -0.331 0.000 2.690 229 G HA2 0.598 4.558 3.960 0.000 0.000 0.291 229 G HA3 0.598 4.558 3.960 0.000 0.000 0.291 229 G C -0.411 174.169 174.900 -0.533 0.000 1.403 229 G CA -0.344 44.215 45.100 -0.903 0.000 0.864 229 G HN 1.474 nan 8.290 nan 0.000 0.480 230 S N -0.520 114.872 115.700 -0.514 0.000 2.550 230 S HA 0.055 4.525 4.470 0.000 0.000 0.285 230 S C 1.503 175.980 174.600 -0.205 0.000 1.326 230 S CA 0.974 59.019 58.200 -0.258 0.000 1.037 230 S CB 0.676 63.755 63.200 -0.202 0.000 0.838 230 S HN 0.656 nan 8.310 nan 0.000 0.519 231 T N 2.831 117.327 114.554 -0.097 0.000 2.803 231 T HA -0.116 4.234 4.350 0.000 0.000 0.269 231 T C 2.075 176.743 174.700 -0.053 0.000 1.052 231 T CA 1.812 63.886 62.100 -0.043 0.000 1.136 231 T CB -0.609 68.259 68.868 0.000 0.000 0.864 231 T HN 0.681 nan 8.240 nan 0.000 0.467 232 S N 1.321 116.981 115.700 -0.066 0.000 2.343 232 S HA -0.099 4.371 4.470 0.000 0.000 0.219 232 S C 2.539 177.097 174.600 -0.072 0.000 1.033 232 S CA 1.221 59.392 58.200 -0.049 0.000 1.014 232 S CB -0.476 62.702 63.200 -0.036 0.000 0.915 232 S HN 0.464 nan 8.310 nan 0.000 0.435 233 S N 1.723 117.344 115.700 -0.132 0.000 2.359 233 S HA -0.103 4.367 4.470 0.000 0.000 0.222 233 S C 1.869 176.378 174.600 -0.152 0.000 1.038 233 S CA 1.255 59.370 58.200 -0.141 0.000 1.051 233 S CB -0.536 62.450 63.200 -0.357 0.000 0.944 233 S HN 0.300 nan 8.310 nan 0.000 0.433 234 I N 2.075 122.497 120.570 -0.247 0.000 2.208 234 I HA -0.144 4.026 4.170 0.000 0.000 0.245 234 I C 2.438 178.421 176.117 -0.223 0.000 1.097 234 I CA 1.271 62.418 61.300 -0.256 0.000 1.363 234 I CB -1.612 36.217 38.000 -0.284 0.000 1.051 234 I HN 0.313 nan 8.210 nan 0.000 0.413 235 E N 0.751 120.889 120.200 -0.103 0.000 2.097 235 E HA -0.271 4.079 4.350 0.000 0.000 0.196 235 E C 2.174 178.754 176.600 -0.032 0.000 1.000 235 E CA 1.300 57.690 56.400 -0.017 0.000 0.804 235 E CB -0.227 29.488 29.700 0.026 0.000 0.740 235 E HN 0.519 nan 8.360 nan 0.000 0.454 236 K N 0.818 121.198 120.400 -0.034 0.000 2.007 236 K HA -0.067 4.253 4.320 0.000 0.000 0.206 236 K C 2.425 179.009 176.600 -0.026 0.000 1.047 236 K CA 0.575 56.854 56.287 -0.013 0.000 0.937 236 K CB -0.179 32.325 32.500 0.007 0.000 0.718 236 K HN 0.058 nan 8.250 nan 0.000 0.438 237 L N 0.754 121.953 121.223 -0.040 0.000 1.989 237 L HA -0.232 4.108 4.340 0.000 0.000 0.211 237 L C 2.314 179.125 176.870 -0.098 0.000 1.071 237 L CA 1.403 56.214 54.840 -0.048 0.000 0.749 237 L CB -0.199 41.848 42.059 -0.020 0.000 0.890 237 L HN 0.319 nan 8.230 nan 0.000 0.431 238 M N -0.488 118.999 119.600 -0.189 0.000 2.279 238 M HA -0.230 4.250 4.480 0.000 0.000 0.264 238 M C 2.044 178.315 176.300 -0.048 0.000 1.062 238 M CA 1.543 56.722 55.300 -0.201 0.000 1.099 238 M CB -1.218 31.075 32.600 -0.512 0.000 1.394 238 M HN 0.448 nan 8.290 nan 0.000 0.426 239 E N 0.485 120.670 120.200 -0.025 0.000 2.077 239 E HA -0.142 4.208 4.350 0.000 0.000 0.193 239 E C 1.964 178.572 176.600 0.012 0.000 0.989 239 E CA 1.376 57.784 56.400 0.014 0.000 0.800 239 E CB 0.089 29.797 29.700 0.014 0.000 0.746 239 E HN 0.425 nan 8.360 nan 0.000 0.452 240 A N 0.896 123.716 122.820 -0.001 0.000 1.969 240 A HA -0.068 4.252 4.320 0.000 0.000 0.218 240 A C 2.112 179.706 177.584 0.018 0.000 1.169 240 A CA 0.861 52.902 52.037 0.006 0.000 0.635 240 A CB -0.409 18.589 19.000 -0.003 0.000 0.810 240 A HN 0.332 nan 8.150 nan 0.000 0.445 241 L N -1.273 119.959 121.223 0.015 0.000 2.492 241 L HA 0.149 4.489 4.340 0.000 0.000 0.223 241 L C 1.656 178.563 176.870 0.063 0.000 1.132 241 L CA 0.524 55.393 54.840 0.047 0.000 0.850 241 L CB -0.394 41.692 42.059 0.044 0.000 0.966 241 L HN 0.568 nan 8.230 nan 0.000 0.454 242 G N 0.644 109.475 108.800 0.051 0.000 2.176 242 G HA2 -0.258 3.702 3.960 0.000 0.000 0.252 242 G HA3 -0.258 3.702 3.960 0.000 0.000 0.252 242 G C 0.293 175.239 174.900 0.077 0.000 1.024 242 G CA 0.141 45.275 45.100 0.058 0.000 0.755 242 G HN 0.505 nan 8.290 nan 0.000 0.507 243 A N -0.308 122.570 122.820 0.097 0.000 2.327 243 A HA 0.706 5.026 4.320 0.000 0.000 0.283 243 A C 0.529 178.223 177.584 0.183 0.000 1.127 243 A CA -0.130 51.994 52.037 0.145 0.000 0.810 243 A CB 0.573 19.677 19.000 0.173 0.000 1.066 243 A HN 0.401 nan 8.150 nan 0.000 0.492 244 K N 1.925 122.399 120.400 0.123 0.000 2.227 244 K HA 0.198 4.518 4.320 0.000 0.000 0.280 244 K C -0.087 176.467 176.600 -0.076 0.000 1.041 244 K CA -0.595 55.716 56.287 0.039 0.000 0.905 244 K CB 1.067 33.564 32.500 -0.006 0.000 1.068 244 K HN 0.548 nan 8.250 nan 0.000 0.470 245 K N 4.614 124.872 120.400 -0.237 0.000 2.349 245 K HA 0.133 4.453 4.320 0.000 0.000 0.288 245 K C -0.257 176.050 176.600 -0.488 0.000 1.058 245 K CA 0.254 56.078 56.287 -0.771 0.000 0.953 245 K CB 0.559 32.655 32.500 -0.673 0.000 0.997 245 K HN 0.574 nan 8.250 nan 0.000 0.477 246 R N 2.887 123.079 120.500 -0.512 0.000 2.748 246 R HA 0.302 4.642 4.340 0.000 0.000 0.220 246 R C 1.609 177.684 176.300 -0.374 0.000 1.404 246 R CA -0.687 55.207 56.100 -0.342 0.000 1.039 246 R CB 0.185 30.327 30.300 -0.263 0.000 1.904 246 R HN 0.537 nan 8.270 nan 0.000 0.529 247 L N -0.070 120.905 121.223 -0.413 0.000 2.023 247 L HA -0.041 4.299 4.340 0.000 0.000 0.205 247 L C 1.218 177.768 176.870 -0.534 0.000 1.073 247 L CA 1.770 56.249 54.840 -0.602 0.000 0.745 247 L CB 0.052 41.514 42.059 -0.995 0.000 0.900 247 L HN 0.536 nan 8.230 nan 0.000 0.435 248 F N -1.210 118.686 119.950 -0.090 0.000 2.724 248 F HA 0.140 4.667 4.527 -0.000 0.000 0.306 248 F C 0.246 175.987 175.800 -0.098 0.000 1.100 248 F CA -0.969 57.008 58.000 -0.037 0.000 1.255 248 F CB 0.490 39.504 39.000 0.022 0.000 1.072 248 F HN 0.205 nan 8.300 nan 0.000 0.589 249 D N -1.864 118.472 120.400 -0.106 0.000 2.664 249 D HA 0.238 4.878 4.640 0.000 0.000 0.292 249 D C -1.552 174.574 176.300 -0.291 0.000 1.214 249 D CA -0.761 53.033 54.000 -0.344 0.000 0.932 249 D CB 0.924 41.541 40.800 -0.304 0.000 1.420 249 D HN -0.164 nan 8.370 nan 0.000 0.471 250 Y N -0.704 119.420 120.300 -0.293 0.000 2.393 250 Y HA 0.524 5.074 4.550 0.000 0.000 0.341 250 Y C 0.410 176.263 175.900 -0.079 0.000 0.988 250 Y CA -0.726 57.287 58.100 -0.145 0.000 1.078 250 Y CB 2.111 40.502 38.460 -0.116 0.000 1.203 250 Y HN 0.466 nan 8.280 nan 0.000 0.453 251 V N 0.795 120.761 119.914 0.087 0.000 3.204 251 V HA 0.930 5.050 4.120 0.000 0.000 0.316 251 V C -1.136 175.019 176.094 0.101 0.000 1.160 251 V CA -0.991 61.356 62.300 0.079 0.000 1.044 251 V CB 1.834 33.673 31.823 0.026 0.000 1.136 251 V HN 0.511 nan 8.190 nan 0.000 0.455 252 V N -0.088 119.880 119.914 0.091 0.000 3.120 252 V HA 0.443 4.563 4.120 0.000 0.000 0.303 252 V C -0.615 175.519 176.094 0.067 0.000 1.238 252 V CA -0.956 61.398 62.300 0.088 0.000 1.008 252 V CB 2.605 34.497 31.823 0.116 0.000 1.064 252 V HN 1.009 nan 8.190 nan 0.000 0.434 253 K N 2.164 122.598 120.400 0.058 0.000 2.383 253 K HA 0.135 4.455 4.320 0.000 0.000 0.286 253 K C 1.038 177.672 176.600 0.056 0.000 1.051 253 K CA -0.129 56.187 56.287 0.049 0.000 0.974 253 K CB 0.455 32.981 32.500 0.043 0.000 0.968 253 K HN 0.830 nan 8.250 nan 0.000 0.475 254 c N 2.422 121.050 118.600 0.047 0.000 2.392 254 c HA -0.202 4.368 4.570 0.000 0.000 0.276 254 c C 2.299 176.435 174.090 0.076 0.000 1.212 254 c CA 1.428 57.782 56.329 0.041 0.000 1.791 254 c CB -1.122 41.393 42.510 0.008 0.000 2.063 254 c HN 0.932 nan 8.230 nan 0.000 0.481 255 N N 1.187 119.942 118.700 0.092 0.000 2.453 255 N HA -0.147 4.593 4.740 0.000 0.000 0.183 255 N C 1.087 176.659 175.510 0.103 0.000 1.041 255 N CA 1.246 54.371 53.050 0.124 0.000 0.900 255 N CB -0.546 37.996 38.487 0.093 0.000 0.961 255 N HN 0.689 nan 8.380 nan 0.000 0.443 256 E N -0.056 120.193 120.200 0.082 0.000 2.452 256 E HA 0.100 4.450 4.350 0.000 0.000 0.197 256 E C 1.942 178.586 176.600 0.074 0.000 1.022 256 E CA 0.231 56.675 56.400 0.072 0.000 0.890 256 E CB 0.010 29.750 29.700 0.066 0.000 0.918 256 E HN 0.466 nan 8.360 nan 0.000 0.496 257 G N 2.987 111.832 108.800 0.075 0.000 2.491 257 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 257 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 257 G C -0.754 174.159 174.900 0.023 0.000 1.180 257 G CA 0.695 45.825 45.100 0.050 0.000 0.774 257 G HN 0.228 nan 8.290 nan 0.000 0.562 258 P HA -0.057 nan 4.420 nan 0.000 0.219 258 P C 2.150 179.463 177.300 0.021 0.000 1.146 258 P CA 2.074 65.201 63.100 0.046 0.000 0.808 258 P CB -0.180 31.583 31.700 0.104 0.000 0.779 259 T N -4.036 110.539 114.554 0.035 0.000 3.054 259 T HA 0.073 4.423 4.350 0.000 0.000 0.259 259 T C 0.856 175.582 174.700 0.044 0.000 1.092 259 T CA -0.033 62.087 62.100 0.033 0.000 1.121 259 T CB -1.036 67.854 68.868 0.037 0.000 0.912 259 T HN -0.085 nan 8.240 nan 0.000 0.489 260 L N 3.354 124.612 121.223 0.058 0.000 2.605 260 L HA 0.141 4.481 4.340 0.000 0.000 0.296 260 L C -1.549 175.397 176.870 0.126 0.000 1.255 260 L CA -1.287 53.623 54.840 0.117 0.000 0.879 260 L CB -0.251 41.919 42.059 0.185 0.000 1.124 260 L HN 0.222 nan 8.230 nan 0.000 0.507 261 P HA 0.075 nan 4.420 nan 0.000 0.273 261 P C -0.998 176.419 177.300 0.194 0.000 1.250 261 P CA -0.534 62.641 63.100 0.126 0.000 0.793 261 P CB 0.625 32.374 31.700 0.083 0.000 1.011 262 D N 0.123 120.599 120.400 0.127 0.000 2.362 262 D HA 0.350 4.990 4.640 0.000 0.000 0.242 262 D C 0.197 176.555 176.300 0.097 0.000 1.132 262 D CA 0.354 54.441 54.000 0.145 0.000 0.907 262 D CB 0.291 41.135 40.800 0.073 0.000 1.195 262 D HN 0.241 nan 8.370 nan 0.000 0.429 263 I N 0.821 121.446 120.570 0.093 0.000 2.466 263 I HA 0.226 4.396 4.170 0.000 0.000 0.289 263 I C -0.293 175.705 176.117 -0.199 0.000 1.026 263 I CA -0.513 60.720 61.300 -0.112 0.000 1.078 263 I CB 1.737 39.633 38.000 -0.173 0.000 1.249 263 I HN 0.072 nan 8.210 nan 0.000 0.429 264 S N 4.937 120.404 115.700 -0.388 0.000 2.607 264 S HA 0.735 5.205 4.470 0.000 0.000 0.303 264 S C -0.960 173.204 174.600 -0.727 0.000 1.086 264 S CA -0.512 57.483 58.200 -0.341 0.000 0.995 264 S CB 1.576 64.682 63.200 -0.156 0.000 1.084 264 S HN 0.297 nan 8.310 nan 0.000 0.507 265 F N 1.373 121.310 119.950 -0.021 0.000 2.507 265 F HA 0.299 4.826 4.527 -0.000 0.000 0.328 265 F C 0.165 175.959 175.800 -0.010 0.000 1.136 265 F CA -0.738 57.200 58.000 -0.104 0.000 0.930 265 F CB 1.089 39.973 39.000 -0.194 0.000 1.166 265 F HN 0.546 nan 8.300 nan 0.000 0.436 266 H N 5.494 124.572 119.070 0.015 0.000 2.911 266 H HA 0.483 5.039 4.556 -0.000 0.000 0.273 266 H C -1.101 174.253 175.328 0.043 0.000 1.157 266 H CA -0.119 55.949 56.048 0.033 0.000 1.402 266 H CB 0.223 29.973 29.762 -0.021 0.000 1.463 266 H HN 0.577 nan 8.280 nan 0.000 0.475 267 L N 3.026 124.449 121.223 0.333 0.000 2.356 267 L HA 0.283 4.623 4.340 0.000 0.000 0.277 267 L C 1.177 178.230 176.870 0.304 0.000 0.996 267 L CA -0.793 54.175 54.840 0.214 0.000 0.822 267 L CB 2.053 44.097 42.059 -0.024 0.000 1.256 267 L HN 0.807 nan 8.230 nan 0.000 0.413 268 G N 1.906 110.840 108.800 0.223 0.000 2.361 268 G HA2 -0.161 3.799 3.960 0.000 0.000 0.294 268 G HA3 -0.161 3.799 3.960 0.000 0.000 0.294 268 G C 0.913 175.960 174.900 0.246 0.000 1.004 268 G CA 0.897 46.125 45.100 0.214 0.000 0.870 268 G HN 1.471 nan 8.290 nan 0.000 0.510 269 G N -2.043 106.947 108.800 0.317 0.000 2.149 269 G HA2 -0.020 3.940 3.960 0.000 0.000 0.235 269 G HA3 -0.020 3.940 3.960 0.000 0.000 0.235 269 G C -0.001 174.994 174.900 0.158 0.000 1.018 269 G CA 0.981 46.273 45.100 0.320 0.000 0.728 269 G HN 1.366 nan 8.290 nan 0.000 0.508 270 K N 0.013 120.455 120.400 0.069 0.000 2.525 270 K HA 0.513 4.833 4.320 0.000 0.000 0.254 270 K C -0.679 175.766 176.600 -0.259 0.000 0.934 270 K CA -0.732 55.457 56.287 -0.164 0.000 0.802 270 K CB 1.273 33.633 32.500 -0.233 0.000 1.295 270 K HN 0.041 nan 8.250 nan 0.000 0.433 271 E N 2.577 122.546 120.200 -0.386 0.000 2.229 271 E HA 0.130 4.480 4.350 0.000 0.000 0.283 271 E C -0.772 175.636 176.600 -0.320 0.000 1.030 271 E CA -0.167 56.061 56.400 -0.287 0.000 0.836 271 E CB 0.620 30.164 29.700 -0.260 0.000 1.068 271 E HN 0.402 nan 8.360 nan 0.000 0.401 272 Y N 1.244 121.477 120.300 -0.112 0.000 2.491 272 Y HA 0.158 4.708 4.550 -0.000 0.000 0.334 272 Y C 0.423 176.435 175.900 0.188 0.000 0.969 272 Y CA -0.447 57.564 58.100 -0.149 0.000 1.241 272 Y CB 1.044 39.232 38.460 -0.453 0.000 1.105 272 Y HN 0.113 nan 8.280 nan 0.000 0.503 273 T N 5.202 119.922 114.554 0.277 0.000 2.806 273 T HA 0.509 4.859 4.350 0.000 0.000 0.290 273 T C -0.061 174.832 174.700 0.322 0.000 0.966 273 T CA -0.532 61.718 62.100 0.250 0.000 1.060 273 T CB 0.479 69.410 68.868 0.105 0.000 0.927 273 T HN 0.354 nan 8.240 nan 0.000 0.485 274 L N 2.400 123.825 121.223 0.338 0.000 2.334 274 L HA 0.508 4.848 4.340 0.000 0.000 0.276 274 L C 0.711 177.741 176.870 0.266 0.000 1.014 274 L CA -0.798 54.238 54.840 0.327 0.000 0.815 274 L CB 1.980 44.334 42.059 0.492 0.000 1.268 274 L HN 0.574 nan 8.230 nan 0.000 0.428 275 T N -0.339 114.302 114.554 0.145 0.000 2.927 275 T HA 0.138 4.488 4.350 0.000 0.000 0.281 275 T C 1.197 175.802 174.700 -0.159 0.000 0.998 275 T CA -0.138 61.988 62.100 0.044 0.000 1.019 275 T CB 1.712 70.571 68.868 -0.014 0.000 1.061 275 T HN 0.842 nan 8.240 nan 0.000 0.518 276 S N 1.640 117.154 115.700 -0.311 0.000 2.359 276 S HA -0.201 4.269 4.470 0.000 0.000 0.223 276 S C 2.375 176.625 174.600 -0.584 0.000 1.039 276 S CA 1.262 58.995 58.200 -0.778 0.000 1.042 276 S CB -1.017 61.969 63.200 -0.357 0.000 0.915 276 S HN 0.805 nan 8.310 nan 0.000 0.439 277 A N 2.210 124.867 122.820 -0.272 0.000 2.032 277 A HA -0.194 4.126 4.320 0.000 0.000 0.221 277 A C 1.911 179.387 177.584 -0.179 0.000 1.165 277 A CA 1.901 53.832 52.037 -0.177 0.000 0.645 277 A CB -0.813 18.130 19.000 -0.095 0.000 0.807 277 A HN 0.568 nan 8.150 nan 0.000 0.453 278 D N -1.775 118.528 120.400 -0.162 0.000 2.194 278 D HA -0.053 4.587 4.640 0.000 0.000 0.204 278 D C 1.496 177.798 176.300 0.002 0.000 0.964 278 D CA 1.700 55.663 54.000 -0.062 0.000 0.846 278 D CB -0.211 40.609 40.800 0.033 0.000 0.962 278 D HN 0.835 nan 8.370 nan 0.000 0.490 279 Y N -0.828 119.485 120.300 0.021 0.000 2.444 279 Y HA 0.392 4.942 4.550 -0.000 0.000 0.249 279 Y C 0.352 176.268 175.900 0.026 0.000 1.134 279 Y CA -0.644 57.489 58.100 0.054 0.000 1.261 279 Y CB -0.056 38.494 38.460 0.151 0.000 1.143 279 Y HN -0.252 nan 8.280 nan 0.000 0.523 280 V N 1.610 121.437 119.914 -0.145 0.000 2.483 280 V HA 0.398 4.518 4.120 0.000 0.000 0.295 280 V C -1.053 175.003 176.094 -0.064 0.000 1.035 280 V CA -1.038 61.264 62.300 0.003 0.000 0.896 280 V CB 0.917 32.703 31.823 -0.062 0.000 0.986 280 V HN 0.160 nan 8.190 nan 0.000 0.447 281 F N 4.887 124.883 119.950 0.075 0.000 2.605 281 F HA 0.350 4.877 4.527 0.000 0.000 0.352 281 F C 0.930 176.721 175.800 -0.014 0.000 1.236 281 F CA -0.081 57.946 58.000 0.044 0.000 1.267 281 F CB 0.400 39.444 39.000 0.073 0.000 1.632 281 F HN 0.571 nan 8.300 nan 0.000 0.639 282 Q N 2.126 121.949 119.800 0.038 0.000 2.465 282 Q HA -0.001 4.339 4.340 0.000 0.000 0.237 282 Q C 0.673 176.609 176.000 -0.107 0.000 1.288 282 Q CA 0.558 56.322 55.803 -0.065 0.000 0.888 282 Q CB -0.099 28.569 28.738 -0.118 0.000 1.570 282 Q HN 0.585 nan 8.270 nan 0.000 0.532 283 E N 0.569 120.730 120.200 -0.066 0.000 2.474 283 E HA 0.144 4.494 4.350 0.000 0.000 0.195 283 E C -0.314 176.196 176.600 -0.150 0.000 1.039 283 E CA -0.008 56.348 56.400 -0.072 0.000 0.881 283 E CB 0.647 30.345 29.700 -0.004 0.000 0.970 283 E HN 0.448 nan 8.360 nan 0.000 0.486 284 S N -1.485 114.055 115.700 -0.267 0.000 2.627 284 S HA 0.227 4.697 4.470 0.000 0.000 0.268 284 S C -1.506 172.849 174.600 -0.409 0.000 1.130 284 S CA -0.654 57.376 58.200 -0.284 0.000 0.819 284 S CB 0.221 63.365 63.200 -0.093 0.000 1.100 284 S HN 0.103 nan 8.310 nan 0.000 0.465 285 Y N 0.960 121.273 120.300 0.022 0.000 2.500 285 Y HA 0.450 5.000 4.550 -0.000 0.000 0.246 285 Y C 1.369 177.280 175.900 0.018 0.000 1.146 285 Y CA 0.102 58.213 58.100 0.018 0.000 1.230 285 Y CB 0.477 38.944 38.460 0.013 0.000 1.214 285 Y HN 0.570 nan 8.280 nan 0.000 0.526 286 S N 0.737 116.507 115.700 0.117 0.000 2.560 286 S HA 0.015 4.485 4.470 0.000 0.000 0.284 286 S C 1.394 176.032 174.600 0.064 0.000 1.327 286 S CA 0.404 58.651 58.200 0.080 0.000 1.055 286 S CB 0.533 63.762 63.200 0.048 0.000 0.868 286 S HN 0.434 nan 8.310 nan 0.000 0.506 287 S N 3.289 119.022 115.700 0.055 0.000 2.575 287 S HA 0.233 4.703 4.470 0.000 0.000 0.215 287 S C 0.741 175.361 174.600 0.032 0.000 0.966 287 S CA -0.188 58.039 58.200 0.045 0.000 0.911 287 S CB -0.112 63.112 63.200 0.040 0.000 0.780 287 S HN 0.766 nan 8.310 nan 0.000 0.514 288 K N 0.757 121.175 120.400 0.029 0.000 2.399 288 K HA 0.320 4.640 4.320 0.000 0.000 0.204 288 K C -0.293 176.317 176.600 0.017 0.000 1.023 288 K CA 0.036 56.335 56.287 0.021 0.000 1.127 288 K CB 0.433 32.944 32.500 0.019 0.000 0.856 288 K HN 0.252 nan 8.250 nan 0.000 0.514 289 K N 1.066 121.477 120.400 0.019 0.000 2.469 289 K HA 0.426 4.746 4.320 0.000 0.000 0.254 289 K C -0.922 175.687 176.600 0.016 0.000 0.939 289 K CA -0.699 55.596 56.287 0.013 0.000 0.812 289 K CB 2.335 34.840 32.500 0.009 0.000 1.301 289 K HN -0.100 nan 8.250 nan 0.000 0.433 290 L N 1.349 122.579 121.223 0.011 0.000 2.325 290 L HA 0.459 4.799 4.340 0.000 0.000 0.279 290 L C -0.555 176.330 176.870 0.025 0.000 1.054 290 L CA -0.891 53.959 54.840 0.017 0.000 0.804 290 L CB 1.429 43.492 42.059 0.006 0.000 1.200 290 L HN 0.583 nan 8.230 nan 0.000 0.436 291 c N 1.202 119.830 118.600 0.047 0.000 2.396 291 c HA 0.412 4.982 4.570 0.000 0.000 0.321 291 c C 0.558 174.717 174.090 0.115 0.000 1.233 291 c CA -0.575 55.798 56.329 0.074 0.000 1.440 291 c CB 1.523 44.076 42.510 0.071 0.000 2.110 291 c HN 0.768 nan 8.230 nan 0.000 0.473 292 T N 4.689 119.323 114.554 0.133 0.000 2.918 292 T HA 0.344 4.694 4.350 0.000 0.000 0.302 292 T C -0.062 174.846 174.700 0.347 0.000 1.045 292 T CA -0.088 62.109 62.100 0.161 0.000 1.114 292 T CB 0.368 69.266 68.868 0.050 0.000 0.965 292 T HN 0.410 nan 8.240 nan 0.000 0.540 293 L N 1.736 123.134 121.223 0.291 0.000 2.309 293 L HA 0.495 4.835 4.340 0.000 0.000 0.282 293 L C 1.104 178.263 176.870 0.483 0.000 1.036 293 L CA -1.042 54.028 54.840 0.383 0.000 0.806 293 L CB 1.223 43.440 42.059 0.263 0.000 1.220 293 L HN 0.789 nan 8.230 nan 0.000 0.429 294 A N 4.922 128.102 122.820 0.601 0.000 2.268 294 A HA 0.346 4.666 4.320 0.000 0.000 0.221 294 A C 0.400 178.342 177.584 0.598 0.000 1.287 294 A CA 0.277 52.773 52.037 0.764 0.000 0.902 294 A CB -0.750 18.555 19.000 0.508 0.000 0.877 294 A HN 0.571 nan 8.150 nan 0.000 0.487 295 I N 0.003 120.833 120.570 0.433 0.000 2.466 295 I HA 0.365 4.535 4.170 0.000 0.000 0.289 295 I C -0.291 176.004 176.117 0.297 0.000 1.026 295 I CA -0.447 61.053 61.300 0.335 0.000 1.078 295 I CB 1.526 39.624 38.000 0.164 0.000 1.249 295 I HN 0.321 nan 8.210 nan 0.000 0.429 296 H N 3.412 122.479 119.070 -0.005 0.000 2.812 296 H HA 0.712 5.268 4.556 -0.000 0.000 0.355 296 H C -0.543 174.791 175.328 0.009 0.000 1.207 296 H CA -1.237 54.806 56.048 -0.008 0.000 1.217 296 H CB 2.297 32.016 29.762 -0.073 0.000 1.874 296 H HN 0.618 nan 8.280 nan 0.000 0.581 297 A N 1.504 124.439 122.820 0.191 0.000 2.290 297 A HA 0.537 4.857 4.320 0.000 0.000 0.310 297 A C -0.485 177.162 177.584 0.104 0.000 1.202 297 A CA -0.351 51.739 52.037 0.088 0.000 0.837 297 A CB 0.225 19.311 19.000 0.143 0.000 1.139 297 A HN 0.639 nan 8.150 nan 0.000 0.509 298 M N 3.165 122.786 119.600 0.036 0.000 2.272 298 M HA 0.224 4.704 4.480 0.000 0.000 0.240 298 M C -2.032 174.272 176.300 0.006 0.000 0.991 298 M CA -0.151 55.181 55.300 0.053 0.000 1.008 298 M CB 1.560 34.214 32.600 0.091 0.000 2.221 298 M HN 0.651 nan 8.290 nan 0.000 0.469 299 D N 5.723 126.129 120.400 0.010 0.000 2.365 299 D HA 0.286 4.926 4.640 0.000 0.000 0.237 299 D C -0.457 175.852 176.300 0.015 0.000 1.190 299 D CA 0.037 54.033 54.000 -0.006 0.000 0.867 299 D CB 0.870 41.668 40.800 -0.004 0.000 1.050 299 D HN 0.426 nan 8.370 nan 0.000 0.491 300 I N 5.154 125.733 120.570 0.015 0.000 2.371 300 I HA 0.135 4.305 4.170 0.000 0.000 0.290 300 I C -1.764 174.367 176.117 0.025 0.000 1.028 300 I CA -1.709 59.611 61.300 0.033 0.000 1.345 300 I CB 0.773 38.802 38.000 0.047 0.000 1.407 300 I HN 0.114 nan 8.210 nan 0.000 0.501 301 P HA 0.341 nan 4.420 nan 0.000 0.279 301 P C -2.738 174.572 177.300 0.017 0.000 1.252 301 P CA -1.833 61.278 63.100 0.017 0.000 0.811 301 P CB 0.189 31.898 31.700 0.015 0.000 1.035 302 P HA 0.045 nan 4.420 nan 0.000 0.269 302 P C -1.275 176.029 177.300 0.007 0.000 1.217 302 P CA -0.577 62.529 63.100 0.010 0.000 0.783 302 P CB -0.623 31.080 31.700 0.006 0.000 0.898 303 P HA -0.096 nan 4.420 nan 0.000 0.221 303 P C 1.032 178.338 177.300 0.010 0.000 1.155 303 P CA 1.411 64.513 63.100 0.003 0.000 0.812 303 P CB -0.308 31.388 31.700 -0.005 0.000 0.801 304 T N -0.229 114.336 114.554 0.017 0.000 2.685 304 T HA -0.066 4.284 4.350 0.000 0.000 0.268 304 T C 1.344 176.068 174.700 0.039 0.000 1.034 304 T CA 1.672 63.791 62.100 0.031 0.000 1.149 304 T CB -0.843 68.052 68.868 0.046 0.000 0.860 304 T HN 0.300 nan 8.240 nan 0.000 0.449 305 G N 1.134 109.954 108.800 0.034 0.000 2.521 305 G HA2 0.550 4.510 3.960 0.000 0.000 0.323 305 G HA3 0.550 4.510 3.960 0.000 0.000 0.323 305 G C -2.981 171.935 174.900 0.026 0.000 1.211 305 G CA -1.680 43.441 45.100 0.035 0.000 0.979 305 G HN 0.042 nan 8.290 nan 0.000 0.490 306 P HA 0.310 nan 4.420 nan 0.000 0.271 306 P C -0.295 177.035 177.300 0.049 0.000 1.220 306 P CA 0.317 63.430 63.100 0.021 0.000 0.768 306 P CB 1.358 33.063 31.700 0.009 0.000 0.848 307 T N 2.240 116.825 114.554 0.052 0.000 2.853 307 T HA 0.485 4.835 4.350 0.000 0.000 0.311 307 T C -1.629 173.155 174.700 0.140 0.000 1.307 307 T CA -0.582 61.593 62.100 0.125 0.000 1.019 307 T CB 0.374 69.312 68.868 0.117 0.000 1.264 307 T HN 0.083 nan 8.240 nan 0.000 0.497 308 W N 1.870 123.184 121.300 0.023 0.000 2.283 308 W HA 0.701 5.361 4.660 0.000 0.000 0.341 308 W C 0.209 176.727 176.519 -0.000 0.000 1.206 308 W CA -0.310 57.047 57.345 0.021 0.000 1.294 308 W CB 0.931 30.402 29.460 0.019 0.000 1.154 308 W HN 0.807 nan 8.180 nan 0.000 0.613 309 A N 2.950 125.921 122.820 0.252 0.000 2.330 309 A HA 0.718 5.038 4.320 0.000 0.000 0.313 309 A C -1.426 176.198 177.584 0.066 0.000 1.124 309 A CA -0.777 51.342 52.037 0.136 0.000 0.774 309 A CB 0.599 19.675 19.000 0.127 0.000 1.198 309 A HN 0.630 nan 8.150 nan 0.000 0.465 310 L N 4.029 125.222 121.223 -0.049 0.000 2.287 310 L HA 0.476 4.816 4.340 0.000 0.000 0.280 310 L C 1.001 177.873 176.870 0.002 0.000 1.055 310 L CA -0.350 54.380 54.840 -0.185 0.000 0.863 310 L CB 0.844 42.556 42.059 -0.578 0.000 1.245 310 L HN 0.905 nan 8.230 nan 0.000 0.432 311 G N 1.075 109.926 108.800 0.085 0.000 2.773 311 G HA2 0.414 4.374 3.960 0.000 0.000 0.186 311 G HA3 0.414 4.374 3.960 0.000 0.000 0.186 311 G C 1.035 176.037 174.900 0.169 0.000 1.411 311 G CA 0.304 45.474 45.100 0.116 0.000 1.054 311 G HN 0.556 nan 8.290 nan 0.000 0.579 312 A N -1.157 121.773 122.820 0.183 0.000 1.978 312 A HA -0.043 4.277 4.320 0.000 0.000 0.220 312 A C 2.381 180.081 177.584 0.193 0.000 1.170 312 A CA 2.658 54.838 52.037 0.239 0.000 0.636 312 A CB -1.120 18.002 19.000 0.204 0.000 0.810 312 A HN 0.510 nan 8.150 nan 0.000 0.448 313 T N -1.353 113.322 114.554 0.203 0.000 2.833 313 T HA -0.111 4.239 4.350 0.000 0.000 0.269 313 T C 1.530 176.359 174.700 0.215 0.000 1.054 313 T CA 1.556 63.784 62.100 0.212 0.000 1.135 313 T CB -0.292 68.755 68.868 0.299 0.000 0.869 313 T HN 0.514 nan 8.240 nan 0.000 0.466 314 F N 1.013 120.998 119.950 0.060 0.000 2.220 314 F HA 0.290 4.817 4.527 -0.000 0.000 0.290 314 F C 1.840 177.697 175.800 0.094 0.000 1.080 314 F CA 0.376 58.398 58.000 0.037 0.000 1.318 314 F CB -0.130 38.780 39.000 -0.150 0.000 1.063 314 F HN 0.008 nan 8.300 nan 0.000 0.498 315 I N -0.018 120.653 120.570 0.168 0.000 2.614 315 I HA -0.220 3.950 4.170 0.000 0.000 0.258 315 I C 2.320 178.411 176.117 -0.043 0.000 1.189 315 I CA 0.815 62.136 61.300 0.035 0.000 1.462 315 I CB -0.483 37.447 38.000 -0.117 0.000 1.092 315 I HN 0.100 nan 8.210 nan 0.000 0.442 316 R N 0.930 121.418 120.500 -0.019 0.000 2.096 316 R HA -0.179 4.161 4.340 0.000 0.000 0.235 316 R C 2.268 178.496 176.300 -0.121 0.000 1.127 316 R CA 1.337 57.402 56.100 -0.058 0.000 0.968 316 R CB -0.077 30.212 30.300 -0.018 0.000 0.861 316 R HN 0.286 nan 8.270 nan 0.000 0.440 317 K N -0.674 119.582 120.400 -0.240 0.000 2.242 317 K HA 0.038 4.358 4.320 0.000 0.000 0.200 317 K C -0.465 175.688 176.600 -0.745 0.000 1.050 317 K CA 0.508 56.476 56.287 -0.531 0.000 0.981 317 K CB 0.422 32.465 32.500 -0.762 0.000 0.795 317 K HN -0.102 nan 8.250 nan 0.000 0.477 318 F N 0.687 120.503 119.950 -0.223 0.000 2.427 318 F HA 0.224 4.751 4.527 -0.000 0.000 0.348 318 F C -0.434 175.428 175.800 0.102 0.000 1.125 318 F CA -1.347 56.598 58.000 -0.092 0.000 0.989 318 F CB 0.728 39.540 39.000 -0.314 0.000 1.165 318 F HN -0.105 nan 8.300 nan 0.000 0.442 319 Y N 2.714 123.149 120.300 0.225 0.000 2.717 319 Y HA 0.205 4.755 4.550 0.000 0.000 0.330 319 Y C 0.187 176.244 175.900 0.262 0.000 1.217 319 Y CA 0.440 58.678 58.100 0.230 0.000 1.506 319 Y CB 0.409 38.979 38.460 0.183 0.000 1.268 319 Y HN 0.572 nan 8.280 nan 0.000 0.561 320 T N 7.160 121.672 114.554 -0.070 0.000 2.824 320 T HA 0.251 4.601 4.350 0.000 0.000 0.282 320 T C -1.122 173.415 174.700 -0.272 0.000 0.993 320 T CA -0.862 61.164 62.100 -0.125 0.000 0.967 320 T CB 1.125 69.875 68.868 -0.196 0.000 0.960 320 T HN 0.653 nan 8.240 nan 0.000 0.441 321 E N 2.519 122.455 120.200 -0.440 0.000 2.187 321 E HA 0.494 4.844 4.350 0.000 0.000 0.268 321 E C -1.393 174.687 176.600 -0.867 0.000 0.896 321 E CA -0.743 55.370 56.400 -0.478 0.000 0.766 321 E CB 0.828 30.172 29.700 -0.593 0.000 1.142 321 E HN 0.409 nan 8.360 nan 0.000 0.408 322 F N 2.826 122.295 119.950 -0.801 0.000 2.388 322 F HA 0.240 4.767 4.527 0.000 0.000 0.358 322 F C 0.150 175.491 175.800 -0.764 0.000 1.122 322 F CA -0.849 56.450 58.000 -1.169 0.000 1.056 322 F CB 1.315 38.909 39.000 -2.343 0.000 1.155 322 F HN 0.320 nan 8.300 nan 0.000 0.461 323 D N 3.405 123.742 120.400 -0.104 0.000 2.454 323 D HA 0.233 4.873 4.640 0.000 0.000 0.225 323 D C 1.090 177.576 176.300 0.310 0.000 1.081 323 D CA -0.205 53.832 54.000 0.062 0.000 0.864 323 D CB 0.758 41.554 40.800 -0.007 0.000 1.040 323 D HN 0.335 nan 8.370 nan 0.000 0.517 324 R N 2.580 123.284 120.500 0.340 0.000 2.090 324 R HA -0.049 4.291 4.340 0.000 0.000 0.228 324 R C 1.728 178.168 176.300 0.233 0.000 1.110 324 R CA 0.540 56.862 56.100 0.371 0.000 0.973 324 R CB -0.215 30.353 30.300 0.446 0.000 0.869 324 R HN 0.306 nan 8.270 nan 0.000 0.440 325 R N 1.513 122.115 120.500 0.170 0.000 2.091 325 R HA -0.096 4.244 4.340 0.000 0.000 0.238 325 R C 0.712 177.046 176.300 0.056 0.000 1.136 325 R CA 2.053 58.210 56.100 0.096 0.000 0.959 325 R CB -0.542 29.794 30.300 0.061 0.000 0.856 325 R HN 0.327 nan 8.270 nan 0.000 0.437 326 N N -0.086 118.636 118.700 0.036 0.000 2.187 326 N HA 0.131 4.871 4.740 0.000 0.000 0.212 326 N C -0.861 174.663 175.510 0.023 0.000 1.152 326 N CA -0.031 53.017 53.050 -0.004 0.000 0.872 326 N CB 0.421 38.859 38.487 -0.082 0.000 1.025 326 N HN 0.154 nan 8.380 nan 0.000 0.514 327 N N 1.558 120.311 118.700 0.088 0.000 2.696 327 N HA -0.171 4.569 4.740 0.000 0.000 0.256 327 N C -1.019 174.548 175.510 0.096 0.000 1.031 327 N CA 1.046 54.153 53.050 0.094 0.000 0.730 327 N CB -0.700 37.788 38.487 0.001 0.000 0.894 327 N HN 0.539 nan 8.380 nan 0.000 0.544 328 R N -1.022 119.571 120.500 0.155 0.000 2.799 328 R HA 0.792 5.132 4.340 0.000 0.000 0.270 328 R C -0.585 175.792 176.300 0.128 0.000 1.010 328 R CA -0.796 55.378 56.100 0.123 0.000 0.916 328 R CB 1.255 31.588 30.300 0.054 0.000 1.228 328 R HN 0.052 nan 8.270 nan 0.000 0.469 329 I N 0.495 121.060 120.570 -0.008 0.000 2.530 329 I HA 0.643 4.813 4.170 0.000 0.000 0.297 329 I C -0.107 175.730 176.117 -0.466 0.000 1.011 329 I CA -0.972 60.110 61.300 -0.365 0.000 1.107 329 I CB 2.443 40.143 38.000 -0.500 0.000 1.285 329 I HN 0.880 nan 8.210 nan 0.000 0.436 330 G N 5.002 113.365 108.800 -0.729 0.000 2.513 330 G HA2 0.737 4.697 3.960 0.000 0.000 0.317 330 G HA3 0.737 4.697 3.960 0.000 0.000 0.317 330 G C -1.399 173.177 174.900 -0.540 0.000 1.277 330 G CA -0.312 44.336 45.100 -0.754 0.000 0.955 330 G HN 0.372 nan 8.290 nan 0.000 0.484 331 F N 0.556 120.562 119.950 0.094 0.000 2.561 331 F HA 0.790 5.317 4.527 -0.000 0.000 0.321 331 F C 0.443 176.346 175.800 0.172 0.000 1.065 331 F CA -0.685 57.426 58.000 0.185 0.000 0.934 331 F CB 2.945 42.004 39.000 0.099 0.000 1.215 331 F HN 0.721 nan 8.300 nan 0.000 0.471 332 A N 2.086 125.086 122.820 0.300 0.000 2.589 332 A HA 0.497 4.817 4.320 0.000 0.000 0.296 332 A C -1.596 176.105 177.584 0.195 0.000 1.062 332 A CA -0.739 51.296 52.037 -0.004 0.000 0.686 332 A CB 1.338 19.830 19.000 -0.846 0.000 1.282 332 A HN 0.816 nan 8.150 nan 0.000 0.404 333 L N 2.156 123.467 121.223 0.145 0.000 2.615 333 L HA 0.268 4.608 4.340 0.000 0.000 0.271 333 L C 1.030 177.944 176.870 0.075 0.000 1.183 333 L CA -0.059 54.814 54.840 0.056 0.000 0.933 333 L CB 0.488 42.548 42.059 0.001 0.000 1.199 333 L HN 0.954 nan 8.230 nan 0.000 0.487 334 A N 7.052 129.914 122.820 0.070 0.000 2.520 334 A HA 0.205 4.525 4.320 0.000 0.000 0.245 334 A C 0.329 178.003 177.584 0.150 0.000 1.072 334 A CA -0.003 52.170 52.037 0.227 0.000 0.761 334 A CB 0.275 19.436 19.000 0.269 0.000 1.004 334 A HN 0.899 nan 8.150 nan 0.000 0.499 335 R N 0.000 120.591 120.500 0.151 0.000 2.786 335 R HA 0.000 4.340 4.340 0.000 0.000 0.208 335 R CA 0.000 56.127 56.100 0.045 0.000 0.921 335 R CB 0.000 30.243 30.300 -0.094 0.000 0.687 335 R HN 0.000 nan 8.270 nan 0.000 0.535