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 2g22_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 0.000 174.598 174.600 -0.003 0.000 1.055 3 S CA 0.000 58.209 58.200 0.015 0.000 1.107 3 S CB 0.000 63.205 63.200 0.008 0.000 0.593 4 S N 0.300 115.989 115.700 -0.019 0.000 2.548 4 S HA 0.887 5.357 4.470 0.000 0.000 0.286 4 S C -1.168 173.385 174.600 -0.078 0.000 1.098 4 S CA -0.789 57.382 58.200 -0.048 0.000 0.930 4 S CB 1.628 64.827 63.200 -0.002 0.000 1.070 4 S HN 0.589 nan 8.310 nan 0.000 0.480 5 V N 3.285 123.106 119.914 -0.154 0.000 2.444 5 V HA 0.400 4.520 4.120 0.000 0.000 0.294 5 V C -0.486 175.541 176.094 -0.112 0.000 1.022 5 V CA -0.907 61.302 62.300 -0.151 0.000 0.850 5 V CB 1.435 33.075 31.823 -0.304 0.000 0.992 5 V HN 0.846 nan 8.190 nan 0.000 0.426 6 I N 5.713 126.263 120.570 -0.033 0.000 2.556 6 I HA 0.242 4.412 4.170 0.000 0.000 0.284 6 I C 0.143 176.259 176.117 -0.001 0.000 1.114 6 I CA 0.285 61.584 61.300 -0.001 0.000 1.418 6 I CB 0.527 38.540 38.000 0.022 0.000 1.394 6 I HN 0.405 nan 8.210 nan 0.000 0.552 7 L N 5.530 126.755 121.223 0.004 0.000 2.331 7 L HA 0.475 4.815 4.340 0.000 0.000 0.275 7 L C 0.349 177.170 176.870 -0.081 0.000 1.022 7 L CA -0.590 54.245 54.840 -0.008 0.000 0.812 7 L CB 1.831 43.932 42.059 0.069 0.000 1.257 7 L HN 0.512 nan 8.230 nan 0.000 0.435 8 T N 1.205 115.583 114.554 -0.295 0.000 2.829 8 T HA 0.193 4.543 4.350 0.000 0.000 0.282 8 T C -0.284 174.122 174.700 -0.491 0.000 0.990 8 T CA -0.447 61.410 62.100 -0.404 0.000 1.028 8 T CB 0.922 69.425 68.868 -0.608 0.000 0.951 8 T HN 0.558 nan 8.240 nan 0.000 0.460 9 N N 2.120 120.629 118.700 -0.317 0.000 2.469 9 N HA 0.257 4.997 4.740 0.000 0.000 0.253 9 N C -1.444 173.913 175.510 -0.255 0.000 0.970 9 N CA -0.561 52.197 53.050 -0.486 0.000 0.940 9 N CB 0.555 38.823 38.487 -0.366 0.000 1.128 9 N HN 0.556 nan 8.380 nan 0.000 0.503 10 Y N 5.902 125.998 120.300 -0.340 0.000 2.385 10 Y HA 0.255 4.805 4.550 -0.000 0.000 0.341 10 Y C 0.595 176.422 175.900 -0.123 0.000 0.965 10 Y CA -0.483 57.554 58.100 -0.105 0.000 1.180 10 Y CB 0.386 38.916 38.460 0.116 0.000 1.139 10 Y HN 0.689 nan 8.280 nan 0.000 0.502 11 M N 4.645 123.948 119.600 -0.494 0.000 2.642 11 M HA -0.396 4.084 4.480 0.000 0.000 0.184 11 M C 0.145 176.320 176.300 -0.208 0.000 0.572 11 M CA 1.586 56.623 55.300 -0.437 0.000 0.537 11 M CB -1.148 31.012 32.600 -0.732 0.000 1.960 11 M HN 0.818 nan 8.290 nan 0.000 0.659 12 D N -1.711 118.564 120.400 -0.209 0.000 3.046 12 D HA -0.168 4.472 4.640 0.000 0.000 0.210 12 D C 1.050 177.347 176.300 -0.005 0.000 1.124 12 D CA 2.012 55.971 54.000 -0.068 0.000 0.986 12 D CB -0.903 40.018 40.800 0.202 0.000 1.118 12 D HN 0.821 nan 8.370 nan 0.000 0.416 13 T N -4.249 110.224 114.554 -0.135 0.000 2.975 13 T HA 0.278 4.628 4.350 0.000 0.000 0.257 13 T C 0.601 175.256 174.700 -0.075 0.000 1.003 13 T CA -0.172 61.878 62.100 -0.084 0.000 0.932 13 T CB 0.715 69.534 68.868 -0.081 0.000 1.087 13 T HN 0.112 nan 8.240 nan 0.000 0.512 14 Q N 0.234 119.967 119.800 -0.112 0.000 2.285 14 Q HA 0.520 4.860 4.340 0.000 0.000 0.269 14 Q C -2.083 173.816 176.000 -0.167 0.000 1.030 14 Q CA -0.727 55.119 55.803 0.072 0.000 0.788 14 Q CB 2.401 31.404 28.738 0.442 0.000 1.266 14 Q HN 0.420 nan 8.270 nan 0.000 0.438 15 Y N 2.196 122.459 120.300 -0.062 0.000 2.331 15 Y HA 0.485 5.035 4.550 -0.000 0.000 0.334 15 Y C -0.870 175.036 175.900 0.011 0.000 0.960 15 Y CA -0.833 57.136 58.100 -0.218 0.000 1.130 15 Y CB 1.191 39.251 38.460 -0.667 0.000 1.164 15 Y HN 0.509 nan 8.280 nan 0.000 0.458 16 Y N 0.119 120.502 120.300 0.137 0.000 2.588 16 Y HA 0.985 5.535 4.550 0.000 0.000 0.343 16 Y C -0.356 175.660 175.900 0.193 0.000 1.065 16 Y CA -1.793 56.390 58.100 0.139 0.000 1.038 16 Y CB 1.343 39.852 38.460 0.082 0.000 1.297 16 Y HN 0.647 nan 8.280 nan 0.000 0.467 17 G N 0.333 109.386 108.800 0.422 0.000 3.042 17 G HA2 0.601 4.561 3.960 0.000 0.000 0.278 17 G HA3 0.601 4.561 3.960 0.000 0.000 0.278 17 G C -1.643 173.462 174.900 0.342 0.000 1.371 17 G CA -1.168 44.146 45.100 0.357 0.000 1.009 17 G HN 0.647 nan 8.290 nan 0.000 0.523 18 E N -0.713 119.638 120.200 0.251 0.000 2.202 18 E HA 0.573 4.923 4.350 0.000 0.000 0.272 18 E C -0.537 176.166 176.600 0.171 0.000 0.951 18 E CA -0.467 56.043 56.400 0.184 0.000 0.813 18 E CB 2.404 32.179 29.700 0.126 0.000 1.151 18 E HN 0.535 nan 8.360 nan 0.000 0.398 19 I N -2.560 118.083 120.570 0.122 0.000 3.095 19 I HA 0.768 4.938 4.170 0.000 0.000 0.310 19 I C -0.438 175.732 176.117 0.088 0.000 1.196 19 I CA -1.091 60.262 61.300 0.089 0.000 0.985 19 I CB 2.373 40.385 38.000 0.020 0.000 1.250 19 I HN 0.496 nan 8.210 nan 0.000 0.446 20 G N 3.757 112.593 108.800 0.061 0.000 2.530 20 G HA2 0.754 4.714 3.960 0.000 0.000 0.316 20 G HA3 0.754 4.714 3.960 0.000 0.000 0.316 20 G C -1.159 173.773 174.900 0.054 0.000 1.298 20 G CA -0.701 44.444 45.100 0.074 0.000 0.948 20 G HN 0.600 nan 8.290 nan 0.000 0.486 21 I N 1.515 122.160 120.570 0.124 0.000 2.509 21 I HA 0.685 4.855 4.170 0.000 0.000 0.293 21 I C 0.752 177.011 176.117 0.237 0.000 1.020 21 I CA -0.386 60.944 61.300 0.049 0.000 1.088 21 I CB 1.894 39.783 38.000 -0.185 0.000 1.267 21 I HN 1.003 nan 8.210 nan 0.000 0.430 22 G N 4.020 112.952 108.800 0.219 0.000 2.828 22 G HA2 -0.154 3.806 3.960 0.000 0.000 0.463 22 G HA3 -0.154 3.806 3.960 0.000 0.000 0.463 22 G C -0.556 174.457 174.900 0.188 0.000 1.394 22 G CA -0.772 44.511 45.100 0.304 0.000 0.862 22 G HN 0.614 nan 8.290 nan 0.000 0.540 23 T N 3.279 117.935 114.554 0.170 0.000 2.847 23 T HA 0.635 4.985 4.350 0.000 0.000 0.291 23 T C -2.337 172.415 174.700 0.086 0.000 0.998 23 T CA -0.510 61.656 62.100 0.110 0.000 0.967 23 T CB 2.198 71.126 68.868 0.100 0.000 0.954 23 T HN 0.526 nan 8.240 nan 0.000 0.441 24 P HA 0.304 nan 4.420 nan 0.000 0.273 24 P C -2.655 174.687 177.300 0.070 0.000 1.250 24 P CA -1.564 61.567 63.100 0.053 0.000 0.793 24 P CB -0.328 31.389 31.700 0.029 0.000 1.011 25 P HA 0.110 nan 4.420 nan 0.000 0.267 25 P C -0.755 176.578 177.300 0.055 0.000 1.205 25 P CA 0.429 63.572 63.100 0.071 0.000 0.765 25 P CB 0.255 31.983 31.700 0.047 0.000 0.828 26 Q N 1.061 120.923 119.800 0.104 0.000 2.325 26 Q HA 0.321 4.661 4.340 0.000 0.000 0.262 26 Q C 0.121 176.071 176.000 -0.084 0.000 0.968 26 Q CA -0.494 55.321 55.803 0.020 0.000 0.877 26 Q CB 1.519 30.376 28.738 0.198 0.000 1.253 26 Q HN 0.347 nan 8.270 nan 0.000 0.448 27 T N 1.874 116.272 114.554 -0.260 0.000 2.910 27 T HA 0.549 4.899 4.350 0.000 0.000 0.293 27 T C -0.913 173.422 174.700 -0.609 0.000 1.015 27 T CA 0.040 61.990 62.100 -0.249 0.000 1.094 27 T CB 0.250 69.031 68.868 -0.145 0.000 0.968 27 T HN 0.341 nan 8.240 nan 0.000 0.521 28 F N 1.748 121.689 119.950 -0.015 0.000 2.608 28 F HA 0.441 4.968 4.527 0.000 0.000 0.309 28 F C 0.063 175.846 175.800 -0.029 0.000 1.103 28 F CA -1.157 56.820 58.000 -0.037 0.000 0.954 28 F CB 2.124 41.065 39.000 -0.098 0.000 1.267 28 F HN 0.424 nan 8.300 nan 0.000 0.444 29 K N 2.858 123.351 120.400 0.156 0.000 2.227 29 K HA 0.723 5.043 4.320 0.000 0.000 0.280 29 K C -0.981 175.655 176.600 0.059 0.000 1.041 29 K CA -0.716 55.647 56.287 0.126 0.000 0.905 29 K CB 1.709 34.206 32.500 -0.004 0.000 1.068 29 K HN 0.456 nan 8.250 nan 0.000 0.470 30 V N -0.797 119.125 119.914 0.012 0.000 3.007 30 V HA 0.478 4.598 4.120 0.000 0.000 0.311 30 V C -0.470 175.435 176.094 -0.315 0.000 1.120 30 V CA -1.178 60.974 62.300 -0.247 0.000 0.980 30 V CB 1.831 33.366 31.823 -0.479 0.000 1.033 30 V HN 0.365 nan 8.190 nan 0.000 0.429 31 V N 3.209 122.818 119.914 -0.509 0.000 2.406 31 V HA 0.433 4.553 4.120 0.000 0.000 0.272 31 V C -0.379 175.496 176.094 -0.364 0.000 1.043 31 V CA -0.061 62.010 62.300 -0.382 0.000 0.915 31 V CB 0.847 32.292 31.823 -0.629 0.000 0.988 31 V HN 0.711 nan 8.190 nan 0.000 0.466 32 F N 3.390 123.349 119.950 0.015 0.000 2.438 32 F HA 0.334 4.861 4.527 0.000 0.000 0.360 32 F C 0.461 176.310 175.800 0.081 0.000 1.118 32 F CA -0.358 57.677 58.000 0.059 0.000 1.164 32 F CB 0.524 39.588 39.000 0.107 0.000 1.131 32 F HN 0.464 nan 8.300 nan 0.000 0.527 33 D N 2.049 122.466 120.400 0.029 0.000 2.414 33 D HA 0.145 4.785 4.640 0.000 0.000 0.232 33 D C 0.884 177.137 176.300 -0.078 0.000 1.070 33 D CA -0.497 53.479 54.000 -0.041 0.000 0.839 33 D CB 1.194 41.981 40.800 -0.022 0.000 1.079 33 D HN 0.524 nan 8.370 nan 0.000 0.521 34 T N 0.069 114.484 114.554 -0.231 0.000 3.160 34 T HA 0.124 4.474 4.350 0.000 0.000 0.257 34 T C 1.605 176.360 174.700 0.091 0.000 1.147 34 T CA 0.298 62.261 62.100 -0.227 0.000 1.064 34 T CB 0.136 68.544 68.868 -0.765 0.000 0.949 34 T HN 0.334 nan 8.240 nan 0.000 0.526 35 G N 1.041 109.891 108.800 0.084 0.000 3.042 35 G HA2 0.382 4.342 3.960 0.000 0.000 0.212 35 G HA3 0.382 4.342 3.960 0.000 0.000 0.212 35 G C 0.420 175.442 174.900 0.203 0.000 1.166 35 G CA 0.173 45.373 45.100 0.166 0.000 0.767 35 G HN 0.758 nan 8.290 nan 0.000 0.546 36 S N -2.025 113.794 115.700 0.200 0.000 2.685 36 S HA 0.648 5.118 4.470 0.000 0.000 0.282 36 S C 0.020 174.718 174.600 0.164 0.000 1.159 36 S CA -0.241 58.080 58.200 0.201 0.000 0.833 36 S CB 1.903 65.297 63.200 0.323 0.000 1.151 36 S HN -0.083 nan 8.310 nan 0.000 0.485 37 S N 0.240 116.021 115.700 0.136 0.000 2.733 37 S HA 0.376 4.846 4.470 0.000 0.000 0.247 37 S C -0.331 174.327 174.600 0.097 0.000 1.043 37 S CA -0.400 57.870 58.200 0.116 0.000 1.066 37 S CB -0.281 62.989 63.200 0.117 0.000 1.045 37 S HN 0.693 nan 8.310 nan 0.000 0.586 38 N N 0.652 119.422 118.700 0.116 0.000 2.459 38 N HA 0.629 5.370 4.740 0.000 0.000 0.288 38 N C -1.036 174.561 175.510 0.145 0.000 1.186 38 N CA -0.505 52.617 53.050 0.119 0.000 0.917 38 N CB 1.216 39.773 38.487 0.116 0.000 1.219 38 N HN -0.121 nan 8.380 nan 0.000 0.525 39 V N 1.503 121.490 119.914 0.122 0.000 2.513 39 V HA 0.668 4.788 4.120 0.000 0.000 0.299 39 V C -0.906 175.292 176.094 0.174 0.000 1.035 39 V CA -0.593 61.736 62.300 0.048 0.000 0.889 39 V CB 0.996 32.805 31.823 -0.024 0.000 0.988 39 V HN 0.709 nan 8.190 nan 0.000 0.440 40 W N 4.435 125.677 121.300 -0.096 0.000 3.248 40 W HA 0.799 5.459 4.660 0.000 0.000 0.311 40 W C -1.910 174.479 176.519 -0.216 0.000 1.258 40 W CA -1.077 56.201 57.345 -0.111 0.000 1.191 40 W CB 0.969 30.366 29.460 -0.105 0.000 1.389 40 W HN 0.620 nan 8.180 nan 0.000 0.561 41 V N -1.824 118.034 119.914 -0.094 0.000 3.159 41 V HA 0.713 4.833 4.120 0.000 0.000 0.308 41 V C -2.961 173.136 176.094 0.005 0.000 1.190 41 V CA -2.958 59.112 62.300 -0.383 0.000 1.037 41 V CB 1.782 32.974 31.823 -1.051 0.000 1.060 41 V HN 0.299 nan 8.190 nan 0.000 0.437 42 P HA 0.262 nan 4.420 nan 0.000 0.268 42 P C -0.467 176.932 177.300 0.165 0.000 1.205 42 P CA 0.460 63.645 63.100 0.141 0.000 0.771 42 P CB 0.771 32.571 31.700 0.165 0.000 0.858 43 S N 1.002 116.782 115.700 0.134 0.000 2.578 43 S HA 0.218 4.688 4.470 0.000 0.000 0.283 43 S C 1.399 176.103 174.600 0.174 0.000 1.195 43 S CA -0.178 58.128 58.200 0.176 0.000 1.050 43 S CB 0.288 63.561 63.200 0.121 0.000 1.012 43 S HN 0.448 nan 8.310 nan 0.000 0.511 44 S N 3.582 119.382 115.700 0.166 0.000 2.474 44 S HA 0.014 4.484 4.470 0.000 0.000 0.235 44 S C 1.012 175.679 174.600 0.111 0.000 0.997 44 S CA 0.642 58.907 58.200 0.108 0.000 0.949 44 S CB -0.344 62.880 63.200 0.039 0.000 0.766 44 S HN 0.764 nan 8.310 nan 0.000 0.517 45 K N 0.427 120.919 120.400 0.153 0.000 2.458 45 K HA 0.203 4.523 4.320 0.000 0.000 0.194 45 K C 0.193 176.886 176.600 0.156 0.000 1.024 45 K CA -0.200 56.183 56.287 0.160 0.000 1.108 45 K CB -0.079 32.563 32.500 0.237 0.000 0.846 45 K HN 0.461 nan 8.250 nan 0.000 0.518 46 c N 2.004 120.689 118.600 0.141 0.000 2.482 46 c HA 0.204 4.774 4.570 0.000 0.000 0.378 46 c C 0.995 175.194 174.090 0.182 0.000 1.284 46 c CA -0.657 55.755 56.329 0.137 0.000 1.826 46 c CB -0.445 42.120 42.510 0.092 0.000 2.473 46 c HN 0.431 nan 8.230 nan 0.000 0.562 47 S N 4.930 120.772 115.700 0.237 0.000 2.593 47 S HA 0.037 4.507 4.470 0.000 0.000 0.300 47 S C 1.370 176.094 174.600 0.206 0.000 1.267 47 S CA 0.012 58.335 58.200 0.206 0.000 1.065 47 S CB 0.390 63.711 63.200 0.202 0.000 0.807 47 S HN 0.860 nan 8.310 nan 0.000 0.499 48 R N 3.446 124.021 120.500 0.125 0.000 2.357 48 R HA 0.051 4.391 4.340 0.000 0.000 0.202 48 R C 1.438 177.789 176.300 0.085 0.000 1.047 48 R CA 0.242 56.411 56.100 0.114 0.000 1.034 48 R CB -0.988 29.359 30.300 0.078 0.000 0.875 48 R HN 0.545 nan 8.270 nan 0.000 0.473 49 L N -0.499 120.741 121.223 0.029 0.000 2.275 49 L HA -0.069 4.271 4.340 0.000 0.000 0.215 49 L C 0.191 176.980 176.870 -0.135 0.000 1.119 49 L CA 0.941 55.735 54.840 -0.077 0.000 0.790 49 L CB -0.655 41.308 42.059 -0.160 0.000 0.919 49 L HN 0.051 nan 8.230 nan 0.000 0.443 50 Y N -0.081 120.256 120.300 0.061 0.000 2.627 50 Y HA 0.081 4.631 4.550 0.000 0.000 0.347 50 Y C 1.923 177.881 175.900 0.096 0.000 1.099 50 Y CA -0.176 57.965 58.100 0.068 0.000 1.408 50 Y CB -0.096 38.401 38.460 0.061 0.000 1.247 50 Y HN -0.011 nan 8.280 nan 0.000 0.506 51 T N 0.999 115.664 114.554 0.184 0.000 2.822 51 T HA -0.300 4.050 4.350 0.000 0.000 0.270 51 T C 2.137 176.993 174.700 0.259 0.000 1.064 51 T CA 1.532 63.748 62.100 0.193 0.000 1.131 51 T CB -0.028 68.902 68.868 0.103 0.000 0.858 51 T HN 0.753 nan 8.240 nan 0.000 0.483 52 A N 0.307 123.277 122.820 0.250 0.000 2.019 52 A HA -0.103 4.217 4.320 0.000 0.000 0.219 52 A C 2.573 180.379 177.584 0.370 0.000 1.164 52 A CA 1.234 53.446 52.037 0.292 0.000 0.644 52 A CB -1.092 18.055 19.000 0.246 0.000 0.805 52 A HN 0.646 nan 8.150 nan 0.000 0.449 53 c N -1.537 117.237 118.600 0.290 0.000 2.468 53 c HA 0.061 4.631 4.570 0.000 0.000 0.277 53 c C 2.547 176.783 174.090 0.244 0.000 1.400 53 c CA 0.647 57.125 56.329 0.249 0.000 1.770 53 c CB -0.937 41.692 42.510 0.199 0.000 1.905 53 c HN 0.453 nan 8.230 nan 0.000 0.519 54 V N -0.935 119.137 119.914 0.263 0.000 2.809 54 V HA -0.127 3.993 4.120 0.000 0.000 0.256 54 V C 1.354 177.511 176.094 0.105 0.000 1.080 54 V CA 1.601 64.010 62.300 0.182 0.000 1.102 54 V CB -0.618 31.330 31.823 0.207 0.000 0.705 54 V HN 0.567 nan 8.190 nan 0.000 0.475 55 Y N -1.208 119.126 120.300 0.056 0.000 2.524 55 Y HA 0.367 4.917 4.550 0.000 0.000 0.266 55 Y C 0.660 176.362 175.900 -0.330 0.000 1.180 55 Y CA -0.668 57.370 58.100 -0.103 0.000 1.244 55 Y CB -0.111 38.264 38.460 -0.142 0.000 1.125 55 Y HN 0.395 nan 8.280 nan 0.000 0.524 56 H N -1.901 117.230 119.070 0.103 0.000 2.946 56 H HA 0.406 4.962 4.556 0.000 0.000 0.365 56 H C -0.679 174.689 175.328 0.067 0.000 1.197 56 H CA -1.542 54.545 56.048 0.065 0.000 1.131 56 H CB 1.050 30.858 29.762 0.078 0.000 1.849 56 H HN -0.308 nan 8.280 nan 0.000 0.555 57 K N 1.487 122.008 120.400 0.202 0.000 2.368 57 K HA 0.239 4.559 4.320 0.000 0.000 0.282 57 K C -1.272 175.549 176.600 0.369 0.000 1.035 57 K CA 0.046 56.404 56.287 0.117 0.000 0.973 57 K CB -0.010 32.409 32.500 -0.136 0.000 0.957 57 K HN 0.448 nan 8.250 nan 0.000 0.474 58 L N 5.197 126.591 121.223 0.285 0.000 2.317 58 L HA 0.456 4.796 4.340 0.000 0.000 0.281 58 L C -0.204 176.953 176.870 0.478 0.000 1.024 58 L CA -1.197 53.866 54.840 0.371 0.000 0.810 58 L CB 1.089 43.270 42.059 0.203 0.000 1.240 58 L HN 0.595 nan 8.230 nan 0.000 0.427 59 F N 2.789 122.990 119.950 0.418 0.000 2.424 59 F HA 0.206 4.733 4.527 -0.000 0.000 0.356 59 F C 0.175 176.090 175.800 0.192 0.000 1.110 59 F CA -0.163 58.078 58.000 0.402 0.000 1.161 59 F CB 0.618 39.765 39.000 0.245 0.000 1.115 59 F HN 0.403 nan 8.300 nan 0.000 0.507 60 D N 5.510 125.560 120.400 -0.582 0.000 2.427 60 D HA 0.303 4.943 4.640 0.000 0.000 0.226 60 D C 0.771 176.521 176.300 -0.918 0.000 1.076 60 D CA 0.138 53.813 54.000 -0.541 0.000 0.849 60 D CB 1.803 42.446 40.800 -0.263 0.000 1.052 60 D HN 0.761 nan 8.370 nan 0.000 0.515 61 A N 2.676 124.973 122.820 -0.872 0.000 1.908 61 A HA -0.185 4.135 4.320 0.000 0.000 0.218 61 A C 1.874 179.159 177.584 -0.499 0.000 1.181 61 A CA 1.835 53.367 52.037 -0.842 0.000 0.627 61 A CB -0.430 17.920 19.000 -1.084 0.000 0.818 61 A HN 0.573 nan 8.150 nan 0.000 0.445 62 S N -0.734 114.768 115.700 -0.331 0.000 2.653 62 S HA -0.015 4.455 4.470 0.000 0.000 0.233 62 S C 0.274 174.804 174.600 -0.118 0.000 0.970 62 S CA 0.990 59.093 58.200 -0.162 0.000 0.947 62 S CB -0.175 62.961 63.200 -0.106 0.000 0.771 62 S HN 0.503 nan 8.310 nan 0.000 0.538 63 D N 0.662 120.965 120.400 -0.161 0.000 2.469 63 D HA 0.214 4.854 4.640 0.000 0.000 0.213 63 D C -0.206 176.066 176.300 -0.046 0.000 1.135 63 D CA 0.093 54.035 54.000 -0.096 0.000 0.834 63 D CB 0.864 41.593 40.800 -0.117 0.000 1.009 63 D HN 0.365 nan 8.370 nan 0.000 0.507 64 S N 0.244 115.925 115.700 -0.031 0.000 2.456 64 S HA 0.258 4.728 4.470 0.000 0.000 0.316 64 S C 1.140 175.832 174.600 0.154 0.000 1.089 64 S CA -0.505 57.756 58.200 0.100 0.000 1.101 64 S CB 0.973 64.310 63.200 0.227 0.000 0.995 64 S HN 0.039 nan 8.310 nan 0.000 0.468 65 S N 3.002 118.781 115.700 0.133 0.000 2.603 65 S HA 0.000 4.470 4.470 0.000 0.000 0.220 65 S C 1.188 175.880 174.600 0.154 0.000 0.967 65 S CA 0.496 58.773 58.200 0.128 0.000 0.920 65 S CB -0.222 63.029 63.200 0.086 0.000 0.773 65 S HN 0.744 nan 8.310 nan 0.000 0.529 66 S N -0.468 115.348 115.700 0.194 0.000 2.539 66 S HA 0.250 4.720 4.470 0.000 0.000 0.221 66 S C 0.153 174.905 174.600 0.254 0.000 0.987 66 S CA -0.816 57.496 58.200 0.186 0.000 0.929 66 S CB -0.816 62.480 63.200 0.160 0.000 0.832 66 S HN 0.618 nan 8.310 nan 0.000 0.492 67 Y N 3.265 123.680 120.300 0.192 0.000 2.597 67 Y HA 0.340 4.890 4.550 -0.000 0.000 0.336 67 Y C -0.210 175.797 175.900 0.179 0.000 1.216 67 Y CA 0.140 58.386 58.100 0.243 0.000 1.463 67 Y CB 0.448 39.078 38.460 0.283 0.000 1.303 67 Y HN -0.098 nan 8.280 nan 0.000 0.576 68 K N 6.605 126.708 120.400 -0.495 0.000 2.604 68 K HA 0.091 4.411 4.320 0.000 0.000 0.247 68 K C -0.786 175.363 176.600 -0.751 0.000 0.956 68 K CA -0.641 55.348 56.287 -0.496 0.000 0.896 68 K CB 0.720 33.117 32.500 -0.173 0.000 1.131 68 K HN 0.861 nan 8.250 nan 0.000 0.440 69 H N 2.960 121.513 119.070 -0.862 0.000 2.852 69 H HA 0.052 4.608 4.556 0.000 0.000 0.362 69 H C -0.334 174.897 175.328 -0.163 0.000 1.122 69 H CA 1.356 57.146 56.048 -0.429 0.000 1.419 69 H CB 1.009 30.694 29.762 -0.128 0.000 1.401 69 H HN 0.705 nan 8.280 nan 0.000 0.609 70 N N 1.401 119.500 118.700 -1.002 0.000 2.591 70 N HA -0.019 4.721 4.740 0.000 0.000 0.275 70 N C 1.102 176.185 175.510 -0.712 0.000 0.863 70 N CA 0.836 53.492 53.050 -0.656 0.000 1.019 70 N CB 0.178 38.492 38.487 -0.288 0.000 1.674 70 N HN 0.829 nan 8.380 nan 0.000 1.001 71 G N 0.871 109.437 108.800 -0.391 0.000 2.179 71 G HA2 -0.233 3.727 3.960 0.000 0.000 0.260 71 G HA3 -0.233 3.727 3.960 0.000 0.000 0.260 71 G C 0.023 174.937 174.900 0.024 0.000 0.977 71 G CA 0.947 45.988 45.100 -0.098 0.000 0.641 71 G HN 0.465 nan 8.290 nan 0.000 0.533 72 T N 2.167 116.719 114.554 -0.002 0.000 2.888 72 T HA 0.398 4.748 4.350 0.000 0.000 0.301 72 T C 0.528 175.262 174.700 0.057 0.000 1.001 72 T CA 0.282 62.388 62.100 0.011 0.000 1.147 72 T CB 0.922 69.777 68.868 -0.021 0.000 0.931 72 T HN 0.443 nan 8.240 nan 0.000 0.541 73 E N 2.373 122.601 120.200 0.045 0.000 2.343 73 E HA 0.566 4.916 4.350 0.000 0.000 0.269 73 E C -0.099 176.501 176.600 -0.001 0.000 1.047 73 E CA -0.554 55.875 56.400 0.049 0.000 0.874 73 E CB 0.955 30.676 29.700 0.035 0.000 1.033 73 E HN 0.526 nan 8.360 nan 0.000 0.409 74 L N -1.558 119.650 121.223 -0.026 0.000 2.518 74 L HA 0.666 5.006 4.340 0.000 0.000 0.257 74 L C -1.114 175.695 176.870 -0.102 0.000 0.980 74 L CA -0.776 54.025 54.840 -0.064 0.000 0.837 74 L CB 2.548 44.562 42.059 -0.075 0.000 1.410 74 L HN 0.277 nan 8.230 nan 0.000 0.410 75 T N 3.254 117.738 114.554 -0.116 0.000 2.881 75 T HA 0.656 5.006 4.350 0.000 0.000 0.291 75 T C -0.966 173.620 174.700 -0.190 0.000 0.990 75 T CA -0.357 61.652 62.100 -0.152 0.000 0.976 75 T CB 1.471 70.275 68.868 -0.108 0.000 0.970 75 T HN 0.344 nan 8.240 nan 0.000 0.438 76 L N 3.736 124.793 121.223 -0.276 0.000 2.296 76 L HA 0.564 4.904 4.340 0.000 0.000 0.286 76 L C 0.389 177.014 176.870 -0.408 0.000 1.023 76 L CA -0.383 54.236 54.840 -0.369 0.000 0.812 76 L CB 1.071 42.859 42.059 -0.450 0.000 1.223 76 L HN 0.470 nan 8.230 nan 0.000 0.421 77 R N 3.530 123.776 120.500 -0.425 0.000 2.393 77 R HA 0.560 4.900 4.340 0.000 0.000 0.315 77 R C -1.260 174.811 176.300 -0.382 0.000 0.952 77 R CA -0.601 55.322 56.100 -0.295 0.000 0.842 77 R CB 1.512 31.729 30.300 -0.138 0.000 1.163 77 R HN 0.395 nan 8.270 nan 0.000 0.450 78 Y N -0.348 119.987 120.300 0.058 0.000 2.602 78 Y HA 0.184 4.734 4.550 -0.000 0.000 0.330 78 Y C 1.484 177.420 175.900 0.061 0.000 1.114 78 Y CA -0.690 57.458 58.100 0.079 0.000 1.182 78 Y CB 1.715 40.252 38.460 0.128 0.000 1.305 78 Y HN 0.512 nan 8.280 nan 0.000 0.502 79 S N -0.497 115.336 115.700 0.222 0.000 2.474 79 S HA -0.120 4.350 4.470 0.000 0.000 0.235 79 S C 1.264 175.933 174.600 0.116 0.000 0.997 79 S CA 1.643 59.924 58.200 0.136 0.000 0.949 79 S CB -0.455 62.817 63.200 0.120 0.000 0.766 79 S HN 0.858 nan 8.310 nan 0.000 0.517 80 T N -2.014 112.616 114.554 0.128 0.000 3.091 80 T HA 0.575 4.925 4.350 0.000 0.000 0.277 80 T C 0.427 175.142 174.700 0.025 0.000 0.996 80 T CA 0.137 62.267 62.100 0.049 0.000 0.897 80 T CB 0.973 69.837 68.868 -0.008 0.000 1.109 80 T HN 0.369 nan 8.240 nan 0.000 0.534 81 G N -0.021 108.858 108.800 0.131 0.000 2.355 81 G HA2 0.488 4.448 3.960 0.000 0.000 0.296 81 G HA3 0.488 4.448 3.960 0.000 0.000 0.296 81 G C -1.553 173.530 174.900 0.305 0.000 1.507 81 G CA -0.647 44.550 45.100 0.161 0.000 0.823 81 G HN 0.189 nan 8.290 nan 0.000 0.569 82 T N -0.369 114.346 114.554 0.268 0.000 2.900 82 T HA 0.786 5.136 4.350 0.000 0.000 0.295 82 T C -0.205 174.502 174.700 0.011 0.000 1.044 82 T CA -0.357 61.817 62.100 0.124 0.000 0.995 82 T CB 1.748 70.630 68.868 0.023 0.000 1.072 82 T HN 1.646 nan 8.240 nan 0.000 0.473 83 V N -0.871 118.904 119.914 -0.231 0.000 2.962 83 V HA 0.990 5.110 4.120 0.000 0.000 0.313 83 V C -0.490 175.358 176.094 -0.411 0.000 1.099 83 V CA -0.757 61.243 62.300 -0.500 0.000 0.971 83 V CB 1.924 33.112 31.823 -1.058 0.000 1.028 83 V HN 0.866 nan 8.190 nan 0.000 0.430 84 S N 0.942 116.419 115.700 -0.372 0.000 2.564 84 S HA 1.006 5.476 4.470 0.000 0.000 0.274 84 S C -0.101 174.373 174.600 -0.210 0.000 1.124 84 S CA 0.441 58.491 58.200 -0.249 0.000 0.869 84 S CB 1.677 64.784 63.200 -0.155 0.000 1.105 84 S HN 2.130 nan 8.310 nan 0.000 0.472 85 G N 1.799 110.522 108.800 -0.129 0.000 2.512 85 G HA2 0.533 4.493 3.960 0.000 0.000 0.186 85 G HA3 0.533 4.493 3.960 0.000 0.000 0.186 85 G C -1.779 173.163 174.900 0.070 0.000 1.189 85 G CA -0.025 45.051 45.100 -0.041 0.000 0.994 85 G HN 1.235 nan 8.290 nan 0.000 0.506 86 F N -0.804 119.098 119.950 -0.080 0.000 2.643 86 F HA 0.857 5.384 4.527 -0.000 0.000 0.314 86 F C -0.777 174.944 175.800 -0.132 0.000 1.096 86 F CA -1.601 56.346 58.000 -0.088 0.000 0.953 86 F CB 1.044 40.008 39.000 -0.059 0.000 1.345 86 F HN 0.444 nan 8.300 nan 0.000 0.468 87 L N 1.975 123.158 121.223 -0.068 0.000 2.395 87 L HA 0.646 4.986 4.340 0.000 0.000 0.269 87 L C -0.056 176.666 176.870 -0.247 0.000 1.133 87 L CA -0.203 54.502 54.840 -0.223 0.000 0.812 87 L CB 1.438 43.415 42.059 -0.138 0.000 1.125 87 L HN 0.817 nan 8.230 nan 0.000 0.452 88 S N 0.973 116.360 115.700 -0.521 0.000 2.579 88 S HA 0.411 4.881 4.470 0.000 0.000 0.272 88 S C -1.345 172.909 174.600 -0.576 0.000 1.141 88 S CA -0.692 57.216 58.200 -0.487 0.000 0.843 88 S CB 2.470 65.393 63.200 -0.462 0.000 1.122 88 S HN 0.575 nan 8.310 nan 0.000 0.468 89 Q N 1.051 120.717 119.800 -0.223 0.000 2.365 89 Q HA 0.657 4.997 4.340 0.000 0.000 0.269 89 Q C -2.002 174.144 176.000 0.243 0.000 1.061 89 Q CA -0.477 55.337 55.803 0.018 0.000 0.816 89 Q CB 1.708 30.425 28.738 -0.036 0.000 1.325 89 Q HN 0.687 nan 8.270 nan 0.000 0.446 90 D N 1.383 121.988 120.400 0.342 0.000 2.764 90 D HA 0.220 4.860 4.640 0.000 0.000 0.293 90 D C -1.184 175.206 176.300 0.150 0.000 1.287 90 D CA -0.514 53.666 54.000 0.300 0.000 0.768 90 D CB 1.159 42.234 40.800 0.458 0.000 1.288 90 D HN 0.664 nan 8.370 nan 0.000 0.426 91 I N -0.067 120.572 120.570 0.115 0.000 2.416 91 I HA 0.501 4.671 4.170 0.000 0.000 0.288 91 I C -0.269 175.849 176.117 0.001 0.000 1.051 91 I CA -0.323 61.010 61.300 0.054 0.000 1.375 91 I CB 0.565 38.603 38.000 0.063 0.000 1.407 91 I HN 0.190 nan 8.210 nan 0.000 0.516 92 I N 5.427 125.976 120.570 -0.035 0.000 2.441 92 I HA 0.331 4.501 4.170 0.000 0.000 0.295 92 I C -0.034 176.070 176.117 -0.021 0.000 0.994 92 I CA -0.460 60.796 61.300 -0.072 0.000 1.144 92 I CB 2.235 40.154 38.000 -0.136 0.000 1.314 92 I HN 0.627 nan 8.210 nan 0.000 0.445 93 T N 5.459 120.010 114.554 -0.005 0.000 2.771 93 T HA 0.493 4.843 4.350 0.000 0.000 0.281 93 T C -0.377 174.344 174.700 0.034 0.000 0.982 93 T CA -0.436 61.675 62.100 0.018 0.000 0.978 93 T CB 1.356 70.240 68.868 0.028 0.000 0.930 93 T HN 0.247 nan 8.240 nan 0.000 0.447 94 V N 2.286 122.225 119.914 0.042 0.000 2.445 94 V HA 0.575 4.695 4.120 0.000 0.000 0.283 94 V C 0.849 176.965 176.094 0.036 0.000 1.014 94 V CA -0.994 61.348 62.300 0.070 0.000 0.852 94 V CB 0.978 32.859 31.823 0.096 0.000 1.021 94 V HN 1.181 nan 8.190 nan 0.000 0.435 95 G N 3.209 112.026 108.800 0.029 0.000 2.395 95 G HA2 0.115 4.075 3.960 0.000 0.000 0.292 95 G HA3 0.115 4.075 3.960 0.000 0.000 0.292 95 G C 1.281 176.186 174.900 0.010 0.000 0.953 95 G CA 1.091 46.196 45.100 0.008 0.000 1.207 95 G HN 2.263 nan 8.290 nan 0.000 0.503 96 G N -0.827 107.982 108.800 0.015 0.000 2.383 96 G HA2 -0.286 3.674 3.960 0.000 0.000 0.229 96 G HA3 -0.286 3.674 3.960 0.000 0.000 0.229 96 G C 0.632 175.539 174.900 0.012 0.000 1.089 96 G CA 0.271 45.379 45.100 0.013 0.000 0.640 96 G HN 1.276 nan 8.290 nan 0.000 0.510 97 I N 2.159 122.736 120.570 0.012 0.000 2.474 97 I HA 0.436 4.606 4.170 0.000 0.000 0.287 97 I C 0.127 176.250 176.117 0.010 0.000 1.048 97 I CA 0.174 61.479 61.300 0.008 0.000 1.383 97 I CB 1.500 39.503 38.000 0.004 0.000 1.412 97 I HN 0.064 nan 8.210 nan 0.000 0.531 98 T N 6.382 120.940 114.554 0.007 0.000 2.809 98 T HA 0.549 4.899 4.350 0.000 0.000 0.284 98 T C -0.658 174.044 174.700 0.004 0.000 0.992 98 T CA -0.475 61.630 62.100 0.009 0.000 0.957 98 T CB 1.270 70.147 68.868 0.014 0.000 0.942 98 T HN 0.440 nan 8.240 nan 0.000 0.439 99 V N 1.265 121.181 119.914 0.003 0.000 2.888 99 V HA 0.708 4.828 4.120 0.000 0.000 0.309 99 V C -0.106 175.994 176.094 0.009 0.000 1.114 99 V CA -0.887 61.413 62.300 0.001 0.000 0.940 99 V CB 1.831 33.649 31.823 -0.009 0.000 1.021 99 V HN 0.685 nan 8.190 nan 0.000 0.426 100 T N 4.180 118.744 114.554 0.017 0.000 2.814 100 T HA 0.533 4.883 4.350 0.000 0.000 0.297 100 T C -0.331 174.390 174.700 0.035 0.000 0.956 100 T CA 0.392 62.511 62.100 0.033 0.000 1.123 100 T CB 0.853 69.740 68.868 0.032 0.000 0.902 100 T HN 1.003 nan 8.240 nan 0.000 0.528 101 Q N 2.618 122.454 119.800 0.060 0.000 2.389 101 Q HA 0.513 4.853 4.340 0.000 0.000 0.277 101 Q C -1.309 174.788 176.000 0.161 0.000 1.082 101 Q CA -0.765 55.084 55.803 0.077 0.000 0.810 101 Q CB 1.362 30.122 28.738 0.037 0.000 1.374 101 Q HN 0.422 nan 8.270 nan 0.000 0.422 102 M N 4.276 123.944 119.600 0.112 0.000 2.144 102 M HA 0.441 4.921 4.480 0.000 0.000 0.356 102 M C -1.132 175.253 176.300 0.143 0.000 1.217 102 M CA -0.236 55.107 55.300 0.071 0.000 1.087 102 M CB 0.058 32.658 32.600 -0.000 0.000 1.609 102 M HN 0.694 nan 8.290 nan 0.000 0.467 103 F N 0.192 120.075 119.950 -0.113 0.000 2.629 103 F HA 0.891 5.418 4.527 0.000 0.000 0.316 103 F C 0.011 175.718 175.800 -0.154 0.000 1.081 103 F CA -1.540 56.379 58.000 -0.136 0.000 0.954 103 F CB 0.799 39.670 39.000 -0.214 0.000 1.337 103 F HN 0.517 nan 8.300 nan 0.000 0.474 104 G N 0.405 109.208 108.800 0.005 0.000 2.356 104 G HA2 0.449 4.409 3.960 0.000 0.000 0.298 104 G HA3 0.449 4.409 3.960 0.000 0.000 0.298 104 G C -1.332 173.465 174.900 -0.171 0.000 1.145 104 G CA -0.560 44.450 45.100 -0.151 0.000 0.850 104 G HN 0.740 nan 8.290 nan 0.000 0.487 105 E N 1.745 121.636 120.200 -0.516 0.000 2.035 105 E HA 0.257 4.607 4.350 0.000 0.000 0.271 105 E C -0.314 176.051 176.600 -0.393 0.000 0.953 105 E CA -0.416 55.692 56.400 -0.486 0.000 0.777 105 E CB 1.556 30.702 29.700 -0.924 0.000 1.104 105 E HN 0.210 nan 8.360 nan 0.000 0.408 106 V N 3.439 123.266 119.914 -0.144 0.000 2.572 106 V HA 0.004 4.125 4.120 0.000 0.000 0.291 106 V C 1.345 177.367 176.094 -0.119 0.000 1.039 106 V CA 0.690 62.883 62.300 -0.178 0.000 1.055 106 V CB 1.113 32.799 31.823 -0.228 0.000 0.969 106 V HN 0.819 nan 8.190 nan 0.000 0.482 107 T N 0.480 114.958 114.554 -0.127 0.000 3.040 107 T HA 0.324 4.674 4.350 0.000 0.000 0.266 107 T C 0.256 174.791 174.700 -0.275 0.000 1.005 107 T CA -0.201 61.860 62.100 -0.064 0.000 0.906 107 T CB 0.133 69.058 68.868 0.094 0.000 1.082 107 T HN 0.630 nan 8.240 nan 0.000 0.531 108 E N 1.212 121.126 120.200 -0.476 0.000 2.316 108 E HA 0.460 4.810 4.350 0.000 0.000 0.254 108 E C -1.541 174.585 176.600 -0.790 0.000 0.902 108 E CA -0.204 55.637 56.400 -0.933 0.000 0.801 108 E CB 1.999 31.433 29.700 -0.443 0.000 1.270 108 E HN 0.274 nan 8.360 nan 0.000 0.414 109 M N 5.074 124.118 119.600 -0.926 0.000 1.996 109 M HA 0.311 4.791 4.480 0.000 0.000 0.268 109 M C -2.680 173.613 176.300 -0.011 0.000 0.888 109 M CA -2.020 53.019 55.300 -0.434 0.000 0.939 109 M CB 1.274 33.643 32.600 -0.385 0.000 1.736 109 M HN 0.130 nan 8.290 nan 0.000 0.407 110 P HA -0.012 nan 4.420 nan 0.000 0.261 110 P C 0.363 177.833 177.300 0.283 0.000 1.173 110 P CA 0.464 63.746 63.100 0.303 0.000 0.760 110 P CB 0.624 32.466 31.700 0.237 0.000 0.783 111 A N 4.475 127.419 122.820 0.207 0.000 1.903 111 A HA -0.169 4.151 4.320 0.000 0.000 0.219 111 A C 1.061 178.669 177.584 0.041 0.000 1.191 111 A CA 1.550 53.654 52.037 0.113 0.000 0.638 111 A CB -0.912 18.127 19.000 0.064 0.000 0.823 111 A HN 0.517 nan 8.150 nan 0.000 0.451 112 L N 0.051 121.285 121.223 0.019 0.000 2.272 112 L HA 0.372 4.712 4.340 0.000 0.000 0.289 112 L C -1.505 175.294 176.870 -0.118 0.000 1.032 112 L CA -1.169 53.630 54.840 -0.068 0.000 0.810 112 L CB 1.717 43.749 42.059 -0.044 0.000 1.205 112 L HN 0.152 nan 8.230 nan 0.000 0.422 113 P HA 0.083 nan 4.420 nan 0.000 0.275 113 P C 1.209 178.224 177.300 -0.475 0.000 1.310 113 P CA 0.216 63.070 63.100 -0.411 0.000 0.904 113 P CB 0.252 31.668 31.700 -0.474 0.000 1.381 114 F N -0.372 119.540 119.950 -0.062 0.000 2.494 114 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 114 F C 2.342 178.106 175.800 -0.059 0.000 1.106 114 F CA 0.748 58.680 58.000 -0.113 0.000 1.452 114 F CB -0.687 38.240 39.000 -0.123 0.000 1.085 114 F HN -0.147 nan 8.300 nan 0.000 0.569 115 M N -0.529 119.093 119.600 0.037 0.000 2.476 115 M HA -0.015 4.465 4.480 0.000 0.000 0.262 115 M C 1.674 177.933 176.300 -0.068 0.000 1.079 115 M CA 1.216 56.508 55.300 -0.015 0.000 1.104 115 M CB -0.711 31.825 32.600 -0.106 0.000 1.409 115 M HN 0.218 nan 8.290 nan 0.000 0.467 116 L N -0.691 120.478 121.223 -0.091 0.000 2.592 116 L HA 0.232 4.572 4.340 0.000 0.000 0.227 116 L C 0.794 177.604 176.870 -0.100 0.000 1.127 116 L CA -0.490 54.301 54.840 -0.082 0.000 0.884 116 L CB -0.435 41.572 42.059 -0.086 0.000 1.065 116 L HN 0.008 nan 8.230 nan 0.000 0.457 117 A N 0.115 122.834 122.820 -0.169 0.000 2.320 117 A HA 0.228 4.548 4.320 0.000 0.000 0.287 117 A C 1.023 178.423 177.584 -0.306 0.000 1.181 117 A CA -0.351 51.438 52.037 -0.413 0.000 0.831 117 A CB 0.646 19.162 19.000 -0.807 0.000 1.102 117 A HN 0.076 nan 8.150 nan 0.000 0.513 118 E N 1.563 121.538 120.200 -0.374 0.000 2.230 118 E HA 0.019 4.369 4.350 0.000 0.000 0.192 118 E C 0.159 176.468 176.600 -0.486 0.000 0.987 118 E CA 0.541 56.669 56.400 -0.454 0.000 0.841 118 E CB -0.063 29.284 29.700 -0.588 0.000 0.783 118 E HN 0.742 nan 8.360 nan 0.000 0.481 119 F N -0.289 119.423 119.950 -0.397 0.000 2.368 119 F HA 0.341 4.868 4.527 -0.000 0.000 0.315 119 F C 1.122 176.877 175.800 -0.074 0.000 1.145 119 F CA -0.805 56.957 58.000 -0.396 0.000 1.095 119 F CB 0.382 39.188 39.000 -0.323 0.000 1.286 119 F HN -0.337 nan 8.300 nan 0.000 0.530 120 D N -0.183 120.269 120.400 0.088 0.000 2.369 120 D HA 0.238 4.878 4.640 0.000 0.000 0.231 120 D C 0.869 177.001 176.300 -0.281 0.000 0.967 120 D CA 1.006 55.009 54.000 0.006 0.000 0.905 120 D CB 0.316 41.245 40.800 0.215 0.000 1.044 120 D HN 0.714 nan 8.370 nan 0.000 0.487 121 G N -0.110 108.462 108.800 -0.382 0.000 3.135 121 G HA2 0.551 4.511 3.960 0.000 0.000 0.278 121 G HA3 0.551 4.511 3.960 0.000 0.000 0.278 121 G C -1.370 172.944 174.900 -0.977 0.000 1.302 121 G CA -0.303 44.095 45.100 -1.170 0.000 0.880 121 G HN -0.022 nan 8.290 nan 0.000 0.574 122 V N -0.788 118.309 119.914 -1.361 0.000 2.962 122 V HA 0.632 4.752 4.120 0.000 0.000 0.313 122 V C -0.775 174.982 176.094 -0.563 0.000 1.099 122 V CA -0.685 61.152 62.300 -0.772 0.000 0.971 122 V CB 2.092 33.688 31.823 -0.378 0.000 1.028 122 V HN 0.521 nan 8.190 nan 0.000 0.430 123 V N 2.431 122.064 119.914 -0.469 0.000 2.325 123 V HA 0.558 4.678 4.120 0.000 0.000 0.280 123 V C 0.720 176.707 176.094 -0.177 0.000 1.016 123 V CA -0.381 61.704 62.300 -0.359 0.000 0.818 123 V CB 1.472 32.947 31.823 -0.579 0.000 1.019 123 V HN 1.041 nan 8.190 nan 0.000 0.434 124 G N 5.114 113.886 108.800 -0.046 0.000 2.365 124 G HA2 0.354 4.314 3.960 0.000 0.000 0.249 124 G HA3 0.354 4.314 3.960 0.000 0.000 0.249 124 G C 0.453 175.352 174.900 -0.002 0.000 1.288 124 G CA -0.282 44.833 45.100 0.026 0.000 0.887 124 G HN 0.523 nan 8.290 nan 0.000 0.524 125 M N 2.712 122.298 119.600 -0.024 0.000 2.484 125 M HA 0.214 4.694 4.480 0.000 0.000 0.307 125 M C 1.180 177.557 176.300 0.128 0.000 1.149 125 M CA -0.780 54.447 55.300 -0.122 0.000 0.972 125 M CB 0.308 32.659 32.600 -0.415 0.000 1.400 125 M HN 0.531 nan 8.290 nan 0.000 0.508 126 G N -0.035 108.881 108.800 0.193 0.000 2.543 126 G HA2 0.520 4.480 3.960 0.000 0.000 0.290 126 G HA3 0.520 4.480 3.960 0.000 0.000 0.290 126 G C -0.717 174.251 174.900 0.113 0.000 1.310 126 G CA -0.472 44.809 45.100 0.302 0.000 1.025 126 G HN 0.134 nan 8.290 nan 0.000 0.502 127 F N -0.861 119.115 119.950 0.043 0.000 2.382 127 F HA 0.294 4.821 4.527 0.000 0.000 0.331 127 F C 1.688 177.501 175.800 0.023 0.000 1.121 127 F CA -0.517 57.482 58.000 -0.003 0.000 1.183 127 F CB 1.355 40.275 39.000 -0.133 0.000 1.207 127 F HN 0.290 nan 8.300 nan 0.000 0.555 128 I N 0.842 121.541 120.570 0.215 0.000 2.454 128 I HA -0.239 3.931 4.170 0.000 0.000 0.254 128 I C 1.618 177.795 176.117 0.101 0.000 1.156 128 I CA 1.314 62.691 61.300 0.128 0.000 1.433 128 I CB -0.066 37.994 38.000 0.101 0.000 1.082 128 I HN 0.688 nan 8.210 nan 0.000 0.432 129 E N 0.446 120.711 120.200 0.109 0.000 2.209 129 E HA -0.231 4.119 4.350 0.000 0.000 0.196 129 E C 1.603 178.224 176.600 0.035 0.000 0.993 129 E CA 0.946 57.370 56.400 0.040 0.000 0.819 129 E CB 0.015 29.703 29.700 -0.021 0.000 0.745 129 E HN 0.501 nan 8.360 nan 0.000 0.477 130 Q N -0.763 119.079 119.800 0.070 0.000 2.247 130 Q HA 0.303 4.643 4.340 0.000 0.000 0.211 130 Q C -0.240 175.790 176.000 0.050 0.000 0.861 130 Q CA 0.062 55.899 55.803 0.056 0.000 0.949 130 Q CB 0.888 29.676 28.738 0.084 0.000 1.115 130 Q HN 0.142 nan 8.270 nan 0.000 0.507 131 A N 1.722 124.575 122.820 0.055 0.000 2.454 131 A HA 0.271 4.591 4.320 0.000 0.000 0.260 131 A C 0.263 177.855 177.584 0.014 0.000 1.106 131 A CA -0.315 51.747 52.037 0.042 0.000 0.780 131 A CB 0.081 19.111 19.000 0.049 0.000 1.044 131 A HN 0.114 nan 8.150 nan 0.000 0.498 132 I N 2.088 122.656 120.570 -0.003 0.000 2.588 132 I HA 0.253 4.423 4.170 0.000 0.000 0.283 132 I C 1.531 177.636 176.117 -0.019 0.000 1.119 132 I CA 1.597 62.883 61.300 -0.024 0.000 1.419 132 I CB -0.145 37.823 38.000 -0.054 0.000 1.394 132 I HN 1.107 nan 8.210 nan 0.000 0.562 133 G N 6.028 114.816 108.800 -0.020 0.000 2.155 133 G HA2 -0.364 3.596 3.960 0.000 0.000 0.257 133 G HA3 -0.364 3.596 3.960 0.000 0.000 0.257 133 G C 0.819 175.713 174.900 -0.010 0.000 0.983 133 G CA 0.345 45.434 45.100 -0.019 0.000 0.676 133 G HN 0.753 nan 8.290 nan 0.000 0.528 134 R N -2.568 117.931 120.500 -0.002 0.000 3.516 134 R HA -0.178 4.162 4.340 0.000 0.000 0.271 134 R C 0.467 176.773 176.300 0.009 0.000 1.098 134 R CA 0.842 56.946 56.100 0.006 0.000 0.732 134 R CB -2.291 28.010 30.300 0.002 0.000 1.152 134 R HN 0.594 nan 8.270 nan 0.000 0.455 135 V N 1.177 121.097 119.914 0.010 0.000 2.530 135 V HA 0.076 4.196 4.120 0.000 0.000 0.282 135 V C 1.234 177.345 176.094 0.028 0.000 1.048 135 V CA -0.044 62.264 62.300 0.013 0.000 0.997 135 V CB 1.742 33.570 31.823 0.009 0.000 0.987 135 V HN 0.164 nan 8.190 nan 0.000 0.477 136 T N 8.181 122.752 114.554 0.028 0.000 2.867 136 T HA 0.142 4.492 4.350 0.000 0.000 0.297 136 T C -2.235 172.494 174.700 0.047 0.000 0.989 136 T CA -0.333 61.789 62.100 0.038 0.000 1.159 136 T CB 0.488 69.373 68.868 0.028 0.000 0.928 136 T HN 0.501 nan 8.240 nan 0.000 0.538 137 P HA 0.192 nan 4.420 nan 0.000 0.269 137 P C 1.131 178.474 177.300 0.072 0.000 1.209 137 P CA -0.406 62.739 63.100 0.074 0.000 0.776 137 P CB 0.565 32.322 31.700 0.096 0.000 0.876 138 I N 1.835 122.444 120.570 0.066 0.000 2.264 138 I HA -0.259 3.911 4.170 0.000 0.000 0.248 138 I C 1.762 177.931 176.117 0.088 0.000 1.111 138 I CA 1.416 62.750 61.300 0.056 0.000 1.382 138 I CB -0.146 37.875 38.000 0.036 0.000 1.060 138 I HN 0.294 nan 8.210 nan 0.000 0.418 139 F N 1.513 121.441 119.950 -0.036 0.000 2.146 139 F HA -0.273 4.254 4.527 0.000 0.000 0.298 139 F C 2.040 177.850 175.800 0.017 0.000 1.096 139 F CA 1.771 59.755 58.000 -0.027 0.000 1.275 139 F CB -0.144 38.827 39.000 -0.048 0.000 1.008 139 F HN 0.135 nan 8.300 nan 0.000 0.480 140 D N 0.100 120.553 120.400 0.089 0.000 2.123 140 D HA -0.217 4.423 4.640 0.000 0.000 0.196 140 D C 1.802 178.066 176.300 -0.059 0.000 0.992 140 D CA 1.591 55.599 54.000 0.014 0.000 0.833 140 D CB -0.669 40.168 40.800 0.062 0.000 0.954 140 D HN 0.430 nan 8.370 nan 0.000 0.455 141 N N -0.193 118.484 118.700 -0.038 0.000 2.188 141 N HA -0.048 4.692 4.740 0.000 0.000 0.184 141 N C 1.913 177.369 175.510 -0.090 0.000 1.018 141 N CA 0.330 53.353 53.050 -0.045 0.000 0.858 141 N CB 0.093 38.571 38.487 -0.015 0.000 0.989 141 N HN 0.128 nan 8.380 nan 0.000 0.426 142 I N 1.024 121.505 120.570 -0.148 0.000 2.226 142 I HA -0.239 3.931 4.170 0.000 0.000 0.245 142 I C 1.941 177.918 176.117 -0.234 0.000 1.100 142 I CA 1.028 62.216 61.300 -0.187 0.000 1.374 142 I CB -0.172 37.687 38.000 -0.234 0.000 1.057 142 I HN 0.165 nan 8.210 nan 0.000 0.413 143 I N 0.234 120.600 120.570 -0.339 0.000 2.361 143 I HA -0.253 3.917 4.170 0.000 0.000 0.251 143 I C 2.202 178.244 176.117 -0.124 0.000 1.133 143 I CA 1.100 62.245 61.300 -0.259 0.000 1.413 143 I CB -0.248 37.596 38.000 -0.260 0.000 1.073 143 I HN 0.118 nan 8.210 nan 0.000 0.424 144 S N 0.235 115.878 115.700 -0.095 0.000 2.584 144 S HA -0.137 4.333 4.470 0.000 0.000 0.240 144 S C 1.466 176.040 174.600 -0.043 0.000 0.975 144 S CA 0.776 58.945 58.200 -0.051 0.000 0.949 144 S CB -0.286 62.893 63.200 -0.036 0.000 0.761 144 S HN 0.537 nan 8.310 nan 0.000 0.536 145 Q N 0.034 119.800 119.800 -0.056 0.000 2.247 145 Q HA 0.257 4.597 4.340 0.000 0.000 0.211 145 Q C 1.035 177.015 176.000 -0.034 0.000 0.861 145 Q CA -0.037 55.742 55.803 -0.039 0.000 0.949 145 Q CB 0.511 29.225 28.738 -0.041 0.000 1.115 145 Q HN 0.483 nan 8.270 nan 0.000 0.507 146 G N 1.821 110.598 108.800 -0.039 0.000 2.412 146 G HA2 -0.267 3.693 3.960 0.000 0.000 0.297 146 G HA3 -0.267 3.693 3.960 0.000 0.000 0.297 146 G C 0.642 175.530 174.900 -0.020 0.000 0.965 146 G CA 0.788 45.871 45.100 -0.027 0.000 1.134 146 G HN 0.409 nan 8.290 nan 0.000 0.511 147 V N -3.111 116.787 119.914 -0.028 0.000 3.359 147 V HA 0.470 4.590 4.120 0.000 0.000 0.245 147 V C 1.511 177.601 176.094 -0.007 0.000 1.247 147 V CA 0.161 62.452 62.300 -0.015 0.000 1.145 147 V CB -0.163 31.649 31.823 -0.017 0.000 0.906 147 V HN 0.314 nan 8.190 nan 0.000 0.464 148 L N 2.051 123.264 121.223 -0.017 0.000 2.453 148 L HA 0.199 4.539 4.340 0.000 0.000 0.272 148 L C 1.760 178.646 176.870 0.027 0.000 1.182 148 L CA 0.342 55.188 54.840 0.011 0.000 0.858 148 L CB 0.631 42.693 42.059 0.004 0.000 1.120 148 L HN 0.273 nan 8.230 nan 0.000 0.474 149 K N 1.876 122.302 120.400 0.044 0.000 2.211 149 K HA -0.023 4.297 4.320 0.000 0.000 0.203 149 K C -0.049 176.582 176.600 0.052 0.000 1.050 149 K CA 1.154 57.467 56.287 0.043 0.000 0.945 149 K CB 0.369 32.897 32.500 0.046 0.000 0.732 149 K HN 0.633 nan 8.250 nan 0.000 0.451 150 E N -0.469 119.778 120.200 0.078 0.000 2.390 150 E HA 0.056 4.406 4.350 0.000 0.000 0.277 150 E C -1.610 175.079 176.600 0.149 0.000 0.939 150 E CA -0.546 55.908 56.400 0.091 0.000 0.769 150 E CB 1.775 31.524 29.700 0.081 0.000 1.251 150 E HN -0.040 nan 8.360 nan 0.000 0.450 151 D N 1.744 122.234 120.400 0.150 0.000 2.982 151 D HA 0.119 4.759 4.640 0.000 0.000 0.238 151 D C -0.880 175.617 176.300 0.328 0.000 1.168 151 D CA 0.298 54.446 54.000 0.247 0.000 0.947 151 D CB -0.024 40.885 40.800 0.182 0.000 1.147 151 D HN 0.227 nan 8.370 nan 0.000 0.450 152 V N -1.572 118.548 119.914 0.343 0.000 3.188 152 V HA 0.839 4.959 4.120 0.000 0.000 0.305 152 V C -1.120 175.113 176.094 0.232 0.000 1.232 152 V CA -1.221 61.169 62.300 0.151 0.000 1.043 152 V CB 1.832 33.660 31.823 0.008 0.000 1.068 152 V HN 0.032 nan 8.190 nan 0.000 0.439 153 F N -0.428 119.503 119.950 -0.032 0.000 2.608 153 F HA 0.939 5.466 4.527 -0.000 0.000 0.309 153 F C -0.574 175.241 175.800 0.025 0.000 1.103 153 F CA -0.653 57.303 58.000 -0.072 0.000 0.954 153 F CB 1.504 40.313 39.000 -0.317 0.000 1.267 153 F HN 0.558 nan 8.300 nan 0.000 0.444 154 S N 1.664 117.485 115.700 0.201 0.000 2.566 154 S HA 0.774 5.244 4.470 0.000 0.000 0.298 154 S C -1.608 172.990 174.600 -0.004 0.000 1.083 154 S CA -0.577 57.691 58.200 0.114 0.000 0.978 154 S CB 1.673 64.954 63.200 0.134 0.000 1.073 154 S HN 0.489 nan 8.310 nan 0.000 0.491 155 F N 1.831 121.583 119.950 -0.330 0.000 2.520 155 F HA 0.526 5.053 4.527 0.000 0.000 0.322 155 F C -0.663 174.792 175.800 -0.575 0.000 1.103 155 F CA -0.809 56.956 58.000 -0.392 0.000 0.926 155 F CB 1.441 40.190 39.000 -0.419 0.000 1.154 155 F HN 0.597 nan 8.300 nan 0.000 0.453 156 Y N 4.075 124.186 120.300 -0.315 0.000 2.329 156 Y HA 0.474 5.024 4.550 0.000 0.000 0.328 156 Y C -1.987 173.897 175.900 -0.028 0.000 0.992 156 Y CA -1.522 56.481 58.100 -0.161 0.000 1.151 156 Y CB 0.863 39.325 38.460 0.004 0.000 1.150 156 Y HN 0.580 nan 8.280 nan 0.000 0.450 157 Y N 6.351 126.168 120.300 -0.805 0.000 2.345 157 Y HA 0.262 4.812 4.550 -0.000 0.000 0.331 157 Y C 0.249 175.647 175.900 -0.836 0.000 0.959 157 Y CA -1.087 56.471 58.100 -0.904 0.000 1.204 157 Y CB 1.324 39.191 38.460 -0.988 0.000 1.135 157 Y HN 0.679 nan 8.280 nan 0.000 0.477 158 N N 2.938 121.293 118.700 -0.575 0.000 2.467 158 N HA 0.194 4.934 4.740 0.000 0.000 0.262 158 N C -0.493 175.031 175.510 0.023 0.000 1.234 158 N CA -0.637 52.249 53.050 -0.272 0.000 0.952 158 N CB 0.780 39.234 38.487 -0.055 0.000 1.158 158 N HN 0.613 nan 8.380 nan 0.000 0.463 159 R N 1.231 121.757 120.500 0.044 0.000 2.643 159 R HA -0.007 4.333 4.340 0.000 0.000 0.270 159 R C -0.318 176.015 176.300 0.056 0.000 1.061 159 R CA -0.421 55.713 56.100 0.058 0.000 1.107 159 R CB 0.266 30.588 30.300 0.036 0.000 0.999 159 R HN 0.570 nan 8.270 nan 0.000 0.460 160 D N 0.500 120.924 120.400 0.040 0.000 2.478 160 D HA -0.057 4.583 4.640 0.000 0.000 0.234 160 D C -0.625 175.687 176.300 0.021 0.000 1.154 160 D CA 0.849 54.854 54.000 0.007 0.000 0.874 160 D CB 0.841 41.640 40.800 -0.002 0.000 1.198 160 D HN 0.273 nan 8.370 nan 0.000 0.455 161 S N 1.574 117.284 115.700 0.017 0.000 2.566 161 S HA 0.274 4.744 4.470 0.000 0.000 0.298 161 S C 0.450 175.064 174.600 0.024 0.000 1.083 161 S CA -0.643 57.574 58.200 0.028 0.000 0.978 161 S CB 1.567 64.790 63.200 0.039 0.000 1.073 161 S HN 0.548 nan 8.310 nan 0.000 0.491 162 E N 1.313 121.529 120.200 0.027 0.000 2.476 162 E HA 0.148 4.498 4.350 0.000 0.000 0.199 162 E C -0.149 176.467 176.600 0.028 0.000 1.021 162 E CA -0.084 56.332 56.400 0.026 0.000 0.907 162 E CB 0.170 29.884 29.700 0.024 0.000 0.974 162 E HN 0.744 nan 8.360 nan 0.000 0.489 163 N N -0.463 118.255 118.700 0.029 0.000 2.479 163 N HA 0.200 4.940 4.740 0.000 0.000 0.261 163 N C -0.929 174.600 175.510 0.031 0.000 0.979 163 N CA -0.541 52.527 53.050 0.029 0.000 0.930 163 N CB 1.876 40.380 38.487 0.028 0.000 1.172 163 N HN -0.244 nan 8.380 nan 0.000 0.499 164 S N 2.026 117.744 115.700 0.030 0.000 3.570 164 S HA -0.070 4.400 4.470 0.000 0.000 0.259 164 S C 0.666 175.284 174.600 0.031 0.000 1.150 164 S CA -0.016 58.203 58.200 0.031 0.000 1.139 164 S CB -0.697 62.521 63.200 0.029 0.000 1.624 164 S HN 0.852 nan 8.310 nan 0.000 0.525 165 Q N -0.553 119.268 119.800 0.036 0.000 1.778 165 Q HA 0.106 4.446 4.340 0.000 0.000 0.170 165 Q C -0.291 175.738 176.000 0.048 0.000 0.765 165 Q CA -0.362 55.463 55.803 0.037 0.000 0.842 165 Q CB 0.023 28.781 28.738 0.032 0.000 1.226 165 Q HN 0.465 nan 8.270 nan 0.000 0.387 166 S N 1.477 117.210 115.700 0.056 0.000 2.502 166 S HA 0.665 5.135 4.470 0.000 0.000 0.304 166 S C 0.047 174.697 174.600 0.084 0.000 1.097 166 S CA -1.020 57.227 58.200 0.078 0.000 1.045 166 S CB 1.526 64.776 63.200 0.083 0.000 1.019 166 S HN 0.489 nan 8.310 nan 0.000 0.481 167 L N 1.777 123.068 121.223 0.113 0.000 2.462 167 L HA 0.557 4.897 4.340 0.000 0.000 0.272 167 L C 1.184 178.123 176.870 0.116 0.000 1.166 167 L CA -0.390 54.516 54.840 0.111 0.000 0.880 167 L CB -0.152 41.991 42.059 0.140 0.000 1.142 167 L HN 0.851 nan 8.230 nan 0.000 0.473 168 G N 2.817 111.655 108.800 0.063 0.000 2.432 168 G HA2 0.325 4.285 3.960 0.000 0.000 0.219 168 G HA3 0.325 4.285 3.960 0.000 0.000 0.219 168 G C 0.615 175.581 174.900 0.109 0.000 1.135 168 G CA 0.569 45.700 45.100 0.051 0.000 0.767 168 G HN 1.227 nan 8.290 nan 0.000 0.550 169 G N -2.073 106.790 108.800 0.104 0.000 2.349 169 G HA2 0.498 4.458 3.960 0.000 0.000 0.294 169 G HA3 0.498 4.458 3.960 0.000 0.000 0.294 169 G C -2.002 172.981 174.900 0.137 0.000 1.380 169 G CA -0.150 44.999 45.100 0.083 0.000 0.811 169 G HN 0.461 nan 8.290 nan 0.000 0.519 170 Q N -0.577 119.308 119.800 0.142 0.000 2.352 170 Q HA 0.582 4.922 4.340 0.000 0.000 0.270 170 Q C -2.058 173.857 176.000 -0.142 0.000 1.006 170 Q CA -0.828 54.994 55.803 0.031 0.000 0.880 170 Q CB 2.625 31.430 28.738 0.110 0.000 1.392 170 Q HN 0.849 nan 8.270 nan 0.000 0.401 171 I N 3.593 123.958 120.570 -0.342 0.000 2.433 171 I HA 0.517 4.687 4.170 0.000 0.000 0.292 171 I C -1.413 174.515 176.117 -0.315 0.000 1.001 171 I CA -0.899 60.043 61.300 -0.597 0.000 1.119 171 I CB 1.653 38.990 38.000 -1.104 0.000 1.289 171 I HN 0.481 nan 8.210 nan 0.000 0.438 172 V N 8.215 128.035 119.914 -0.156 0.000 2.370 172 V HA 0.337 4.457 4.120 0.000 0.000 0.283 172 V C -0.338 175.786 176.094 0.050 0.000 1.023 172 V CA -0.636 61.662 62.300 -0.003 0.000 0.857 172 V CB 1.380 33.280 31.823 0.127 0.000 0.985 172 V HN 0.452 nan 8.190 nan 0.000 0.443 173 L N 4.787 126.046 121.223 0.060 0.000 2.257 173 L HA 0.768 5.108 4.340 0.000 0.000 0.290 173 L C 1.002 177.998 176.870 0.210 0.000 1.044 173 L CA 1.215 56.172 54.840 0.196 0.000 0.810 173 L CB 0.586 42.736 42.059 0.153 0.000 1.193 173 L HN 0.915 nan 8.230 nan 0.000 0.425 174 G N 2.082 111.056 108.800 0.290 0.000 2.278 174 G HA2 0.023 3.983 3.960 0.000 0.000 0.210 174 G HA3 0.023 3.983 3.960 0.000 0.000 0.210 174 G C 0.328 175.326 174.900 0.163 0.000 1.000 174 G CA 0.012 45.235 45.100 0.205 0.000 0.635 174 G HN 1.172 nan 8.290 nan 0.000 0.495 175 G N -1.110 107.786 108.800 0.161 0.000 2.562 175 G HA2 0.687 4.647 3.960 0.000 0.000 0.190 175 G HA3 0.687 4.647 3.960 0.000 0.000 0.190 175 G C -0.869 174.139 174.900 0.179 0.000 1.196 175 G CA 0.908 46.091 45.100 0.139 0.000 0.986 175 G HN 1.183 nan 8.290 nan 0.000 0.512 176 S N -0.524 115.317 115.700 0.235 0.000 2.667 176 S HA 0.671 5.141 4.470 0.000 0.000 0.292 176 S C -1.912 172.897 174.600 0.348 0.000 1.126 176 S CA -0.495 57.951 58.200 0.410 0.000 0.881 176 S CB 2.152 65.666 63.200 0.524 0.000 1.132 176 S HN 0.624 nan 8.310 nan 0.000 0.492 177 D N 0.893 121.520 120.400 0.378 0.000 2.454 177 D HA 0.437 5.077 4.640 0.000 0.000 0.247 177 D C -2.147 174.059 176.300 -0.156 0.000 1.129 177 D CA -2.255 51.824 54.000 0.132 0.000 0.877 177 D CB 1.525 42.437 40.800 0.188 0.000 1.082 177 D HN -0.016 nan 8.370 nan 0.000 0.537 178 P HA -0.152 nan 4.420 nan 0.000 0.224 178 P C 1.059 177.911 177.300 -0.746 0.000 1.142 178 P CA 0.792 63.378 63.100 -0.856 0.000 0.778 178 P CB 0.398 31.829 31.700 -0.449 0.000 0.764 179 Q N -0.717 118.766 119.800 -0.528 0.000 2.297 179 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 179 Q C 0.749 176.305 176.000 -0.741 0.000 0.962 179 Q CA 1.642 57.099 55.803 -0.576 0.000 0.879 179 Q CB -0.686 27.714 28.738 -0.563 0.000 0.947 179 Q HN 0.397 nan 8.270 nan 0.000 0.462 180 H N -1.178 117.626 119.070 -0.444 0.000 2.469 180 H HA 0.268 4.824 4.556 0.000 0.000 0.286 180 H C -1.267 173.896 175.328 -0.275 0.000 1.106 180 H CA -0.198 55.593 56.048 -0.428 0.000 1.055 180 H CB 0.205 29.603 29.762 -0.605 0.000 1.618 180 H HN 0.216 nan 8.280 nan 0.000 0.559 181 Y N -1.437 118.662 120.300 -0.336 0.000 2.604 181 Y HA 0.425 4.975 4.550 0.000 0.000 0.331 181 Y C -1.662 174.085 175.900 -0.256 0.000 1.158 181 Y CA -1.442 56.474 58.100 -0.305 0.000 1.056 181 Y CB 1.246 39.371 38.460 -0.559 0.000 1.330 181 Y HN 0.105 nan 8.280 nan 0.000 0.457 182 E N 1.592 121.820 120.200 0.047 0.000 2.410 182 E HA 0.744 5.094 4.350 0.000 0.000 0.269 182 E C 0.045 176.678 176.600 0.055 0.000 0.937 182 E CA -1.154 55.237 56.400 -0.014 0.000 0.793 182 E CB 2.363 32.031 29.700 -0.052 0.000 1.314 182 E HN 1.567 nan 8.360 nan 0.000 0.447 183 G N 1.018 109.834 108.800 0.027 0.000 2.698 183 G HA2 -0.218 3.742 3.960 0.000 0.000 0.233 183 G HA3 -0.218 3.742 3.960 0.000 0.000 0.233 183 G C -0.784 174.143 174.900 0.045 0.000 1.352 183 G CA -0.020 45.105 45.100 0.043 0.000 0.879 183 G HN 1.014 nan 8.290 nan 0.000 0.567 184 N N -1.413 117.308 118.700 0.035 0.000 2.457 184 N HA 0.754 5.494 4.740 0.000 0.000 0.290 184 N C -0.267 175.161 175.510 -0.135 0.000 1.232 184 N CA -1.095 51.939 53.050 -0.028 0.000 0.852 184 N CB 0.678 39.181 38.487 0.026 0.000 1.313 184 N HN 0.495 nan 8.380 nan 0.000 0.522 185 F N -0.662 119.198 119.950 -0.149 0.000 2.485 185 F HA 0.232 4.759 4.527 -0.000 0.000 0.327 185 F C 0.440 175.965 175.800 -0.459 0.000 1.203 185 F CA 0.703 58.523 58.000 -0.300 0.000 1.295 185 F CB 0.418 39.088 39.000 -0.550 0.000 1.191 185 F HN 0.421 nan 8.300 nan 0.000 0.588 186 H N -0.315 118.707 119.070 -0.080 0.000 2.934 186 H HA 0.362 4.918 4.556 0.000 0.000 0.340 186 H C -1.391 173.852 175.328 -0.143 0.000 1.008 186 H CA -0.685 55.375 56.048 0.020 0.000 1.317 186 H CB 0.911 30.762 29.762 0.148 0.000 1.670 186 H HN 0.325 nan 8.280 nan 0.000 0.516 187 Y N 2.091 122.483 120.300 0.152 0.000 2.453 187 Y HA 0.587 5.137 4.550 -0.000 0.000 0.326 187 Y C -0.306 175.638 175.900 0.075 0.000 1.186 187 Y CA -0.977 57.151 58.100 0.047 0.000 1.200 187 Y CB 1.033 39.478 38.460 -0.025 0.000 1.247 187 Y HN 0.375 nan 8.280 nan 0.000 0.482 188 I N 1.024 121.700 120.570 0.175 0.000 2.619 188 I HA 0.270 4.440 4.170 0.000 0.000 0.292 188 I C -0.839 175.334 176.117 0.093 0.000 1.100 188 I CA -0.884 60.491 61.300 0.125 0.000 1.043 188 I CB 1.920 39.980 38.000 0.101 0.000 1.239 188 I HN 0.558 nan 8.210 nan 0.000 0.420 189 N N 4.593 123.337 118.700 0.072 0.000 2.524 189 N HA 0.542 5.282 4.740 0.000 0.000 0.283 189 N C -0.920 174.613 175.510 0.037 0.000 1.142 189 N CA -0.785 52.294 53.050 0.048 0.000 0.984 189 N CB 0.911 39.413 38.487 0.025 0.000 1.155 189 N HN 0.385 nan 8.380 nan 0.000 0.467 190 L N 2.664 123.905 121.223 0.029 0.000 2.453 190 L HA 0.059 4.399 4.340 0.000 0.000 0.272 190 L C 1.632 178.482 176.870 -0.033 0.000 1.182 190 L CA -0.075 54.768 54.840 0.004 0.000 0.858 190 L CB 0.469 42.498 42.059 -0.050 0.000 1.120 190 L HN 0.647 nan 8.230 nan 0.000 0.474 191 I N 1.193 121.746 120.570 -0.028 0.000 2.118 191 I HA -0.227 3.943 4.170 0.000 0.000 0.241 191 I C 0.992 177.065 176.117 -0.072 0.000 1.070 191 I CA 1.683 62.962 61.300 -0.036 0.000 1.327 191 I CB -0.154 37.831 38.000 -0.025 0.000 1.034 191 I HN 0.556 nan 8.210 nan 0.000 0.405 192 K N -0.059 120.270 120.400 -0.118 0.000 2.498 192 K HA 0.262 4.582 4.320 0.000 0.000 0.254 192 K C -0.577 175.837 176.600 -0.310 0.000 0.933 192 K CA -0.537 55.648 56.287 -0.170 0.000 0.806 192 K CB 1.624 34.038 32.500 -0.143 0.000 1.301 192 K HN -0.130 nan 8.250 nan 0.000 0.432 193 T N 1.371 115.708 114.554 -0.362 0.000 2.926 193 T HA 0.441 4.791 4.350 0.000 0.000 0.307 193 T C 0.929 175.129 174.700 -0.833 0.000 1.059 193 T CA 1.698 63.404 62.100 -0.656 0.000 1.122 193 T CB 0.035 68.648 68.868 -0.425 0.000 0.972 193 T HN 1.026 nan 8.240 nan 0.000 0.545 194 G N 1.867 109.656 108.800 -1.685 0.000 2.201 194 G HA2 -0.114 3.846 3.960 0.000 0.000 0.212 194 G HA3 -0.114 3.846 3.960 0.000 0.000 0.212 194 G C -0.168 174.339 174.900 -0.655 0.000 0.994 194 G CA -0.027 44.466 45.100 -1.011 0.000 0.644 194 G HN 1.135 nan 8.290 nan 0.000 0.508 195 V N -0.793 118.658 119.914 -0.772 0.000 2.817 195 V HA 0.474 4.594 4.120 0.000 0.000 0.303 195 V C -0.475 175.545 176.094 -0.124 0.000 1.151 195 V CA -0.889 61.277 62.300 -0.223 0.000 0.929 195 V CB 1.559 33.320 31.823 -0.103 0.000 1.030 195 V HN 0.319 nan 8.190 nan 0.000 0.427 196 W N 3.329 124.790 121.300 0.269 0.000 1.395 196 W HA 0.446 5.106 4.660 -0.000 0.000 0.451 196 W C 0.601 177.208 176.519 0.146 0.000 0.619 196 W CA 0.076 57.585 57.345 0.273 0.000 2.212 196 W CB 0.249 29.908 29.460 0.331 0.000 1.537 196 W HN 0.545 nan 8.180 nan 0.000 0.275 197 Q N 2.334 122.271 119.800 0.229 0.000 2.353 197 Q HA 0.615 4.955 4.340 0.000 0.000 0.268 197 Q C -0.357 175.700 176.000 0.095 0.000 1.045 197 Q CA -0.752 55.137 55.803 0.144 0.000 0.811 197 Q CB 1.831 30.621 28.738 0.087 0.000 1.305 197 Q HN 0.426 nan 8.270 nan 0.000 0.447 198 I N -1.035 119.584 120.570 0.081 0.000 3.206 198 I HA 0.571 4.741 4.170 0.000 0.000 0.313 198 I C -0.876 175.262 176.117 0.036 0.000 1.103 198 I CA -1.326 60.007 61.300 0.054 0.000 0.985 198 I CB 1.937 39.972 38.000 0.058 0.000 1.240 198 I HN 0.433 nan 8.210 nan 0.000 0.464 199 Q N 2.417 122.233 119.800 0.026 0.000 2.286 199 Q HA 0.448 4.788 4.340 0.000 0.000 0.257 199 Q C -0.974 175.027 176.000 0.002 0.000 0.941 199 Q CA 0.099 55.911 55.803 0.015 0.000 0.912 199 Q CB 1.196 29.939 28.738 0.007 0.000 1.192 199 Q HN 0.720 nan 8.270 nan 0.000 0.410 200 M N 4.469 124.063 119.600 -0.011 0.000 2.085 200 M HA 0.317 4.797 4.480 0.000 0.000 0.309 200 M C -0.223 176.041 176.300 -0.060 0.000 0.947 200 M CA -0.182 55.094 55.300 -0.041 0.000 0.918 200 M CB 0.874 33.423 32.600 -0.085 0.000 1.504 200 M HN 0.651 nan 8.290 nan 0.000 0.420 201 K N 2.696 123.029 120.400 -0.112 0.000 2.280 201 K HA 0.158 4.478 4.320 0.000 0.000 0.202 201 K C 0.612 177.124 176.600 -0.146 0.000 1.047 201 K CA 0.745 56.908 56.287 -0.207 0.000 0.942 201 K CB 0.127 32.313 32.500 -0.524 0.000 0.739 201 K HN 0.885 nan 8.250 nan 0.000 0.457 202 G N -0.573 108.185 108.800 -0.070 0.000 2.338 202 G HA2 0.338 4.298 3.960 0.000 0.000 0.295 202 G HA3 0.338 4.298 3.960 0.000 0.000 0.295 202 G C -1.906 172.941 174.900 -0.088 0.000 1.461 202 G CA -0.883 44.191 45.100 -0.043 0.000 0.817 202 G HN -0.128 nan 8.290 nan 0.000 0.556 203 V N 0.795 120.618 119.914 -0.152 0.000 2.623 203 V HA 0.797 4.917 4.120 0.000 0.000 0.304 203 V C -0.022 175.937 176.094 -0.225 0.000 1.054 203 V CA -0.421 61.693 62.300 -0.310 0.000 0.882 203 V CB 1.692 33.214 31.823 -0.502 0.000 1.002 203 V HN 1.433 nan 8.190 nan 0.000 0.424 204 S N 3.216 118.754 115.700 -0.269 0.000 2.526 204 S HA 0.826 5.296 4.470 0.000 0.000 0.293 204 S C -1.030 173.450 174.600 -0.201 0.000 1.092 204 S CA -0.796 57.298 58.200 -0.176 0.000 0.980 204 S CB 2.047 65.177 63.200 -0.118 0.000 1.048 204 S HN 0.430 nan 8.310 nan 0.000 0.483 205 V N 3.153 122.989 119.914 -0.129 0.000 2.284 205 V HA 0.730 4.850 4.120 0.000 0.000 0.274 205 V C 1.053 177.114 176.094 -0.054 0.000 1.023 205 V CA 0.697 62.934 62.300 -0.105 0.000 0.808 205 V CB -0.162 31.610 31.823 -0.085 0.000 1.035 205 V HN 1.595 nan 8.190 nan 0.000 0.445 206 G N 5.029 113.803 108.800 -0.043 0.000 2.496 206 G HA2 -0.200 3.760 3.960 0.000 0.000 0.243 206 G HA3 -0.200 3.760 3.960 0.000 0.000 0.243 206 G C 0.218 175.101 174.900 -0.027 0.000 1.176 206 G CA -0.006 45.082 45.100 -0.019 0.000 0.940 206 G HN 0.710 nan 8.290 nan 0.000 0.573 207 S N 1.495 117.184 115.700 -0.018 0.000 2.497 207 S HA 0.648 5.118 4.470 0.000 0.000 0.176 207 S C -0.043 174.547 174.600 -0.016 0.000 1.445 207 S CA 0.720 58.908 58.200 -0.019 0.000 1.092 207 S CB 0.141 63.334 63.200 -0.012 0.000 1.216 207 S HN 1.966 nan 8.310 nan 0.000 0.486 208 S N -0.146 115.541 115.700 -0.022 0.000 2.194 208 S HA 0.038 4.508 4.470 0.000 0.000 0.249 208 S C -0.528 174.058 174.600 -0.023 0.000 0.777 208 S CA -0.805 57.385 58.200 -0.017 0.000 0.947 208 S CB -0.404 62.789 63.200 -0.011 0.000 1.282 208 S HN 0.144 nan 8.310 nan 0.000 0.383 209 T N 4.399 118.941 114.554 -0.020 0.000 3.738 209 T HA 0.164 4.514 4.350 0.000 0.000 0.231 209 T C 1.414 176.107 174.700 -0.012 0.000 0.967 209 T CA 0.170 62.257 62.100 -0.022 0.000 1.227 209 T CB -1.005 67.859 68.868 -0.005 0.000 1.136 209 T HN 0.740 nan 8.240 nan 0.000 0.807 210 L N 0.849 122.063 121.223 -0.015 0.000 2.509 210 L HA 0.494 4.834 4.340 0.000 0.000 0.222 210 L C 0.317 177.200 176.870 0.021 0.000 1.123 210 L CA 0.650 55.491 54.840 0.002 0.000 0.856 210 L CB -0.433 41.626 42.059 0.001 0.000 0.985 210 L HN 0.305 nan 8.230 nan 0.000 0.456 211 L N -1.063 120.171 121.223 0.018 0.000 2.323 211 L HA 0.349 4.689 4.340 0.000 0.000 0.265 211 L C 0.616 177.526 176.870 0.067 0.000 1.012 211 L CA -1.089 53.795 54.840 0.074 0.000 0.820 211 L CB 1.894 44.029 42.059 0.126 0.000 1.334 211 L HN 0.118 nan 8.230 nan 0.000 0.427 212 c N 1.251 119.942 118.600 0.151 0.000 4.165 212 c HA -0.172 4.398 4.570 0.000 0.000 0.299 212 c C 0.930 175.052 174.090 0.054 0.000 1.445 212 c CA 0.112 56.524 56.329 0.137 0.000 2.029 212 c CB -2.375 40.196 42.510 0.102 0.000 1.288 212 c HN 0.887 nan 8.230 nan 0.000 0.752 213 E N 0.267 120.494 120.200 0.045 0.000 2.391 213 E HA 0.322 4.672 4.350 0.000 0.000 0.255 213 E C 1.109 177.722 176.600 0.022 0.000 1.187 213 E CA 0.396 56.808 56.400 0.021 0.000 0.941 213 E CB 0.156 29.868 29.700 0.020 0.000 1.010 213 E HN 0.516 nan 8.360 nan 0.000 0.458 214 D N -0.889 119.516 120.400 0.008 0.000 2.614 214 D HA -0.200 4.440 4.640 0.000 0.000 0.182 214 D C 0.339 176.643 176.300 0.007 0.000 1.067 214 D CA 2.032 56.037 54.000 0.008 0.000 1.053 214 D CB -1.256 39.554 40.800 0.018 0.000 1.117 214 D HN 0.805 nan 8.370 nan 0.000 0.438 215 G N -1.009 107.798 108.800 0.011 0.000 2.555 215 G HA2 0.375 4.335 3.960 0.000 0.000 0.686 215 G HA3 0.375 4.335 3.960 0.000 0.000 0.686 215 G C -0.127 174.807 174.900 0.057 0.000 1.275 215 G CA -0.134 44.974 45.100 0.013 0.000 0.871 215 G HN 1.427 nan 8.290 nan 0.000 0.603 216 c N -1.596 117.045 118.600 0.069 0.000 3.165 216 c HA 0.772 5.342 4.570 0.000 0.000 0.345 216 c C -0.917 173.249 174.090 0.127 0.000 1.367 216 c CA -1.179 55.232 56.329 0.137 0.000 1.205 216 c CB 0.473 43.147 42.510 0.272 0.000 1.447 216 c HN 1.428 nan 8.230 nan 0.000 0.451 217 L N 1.627 122.954 121.223 0.174 0.000 2.352 217 L HA 0.854 5.194 4.340 0.000 0.000 0.269 217 L C 0.531 177.513 176.870 0.186 0.000 1.034 217 L CA -0.112 54.810 54.840 0.136 0.000 0.806 217 L CB 1.428 43.548 42.059 0.102 0.000 1.244 217 L HN 1.218 nan 8.230 nan 0.000 0.447 218 A N 2.449 125.334 122.820 0.108 0.000 2.411 218 A HA 0.574 4.894 4.320 0.000 0.000 0.285 218 A C -1.277 176.355 177.584 0.080 0.000 1.129 218 A CA -0.430 51.658 52.037 0.084 0.000 0.736 218 A CB 0.912 19.882 19.000 -0.050 0.000 1.186 218 A HN 0.567 nan 8.150 nan 0.000 0.445 219 L N 4.253 125.539 121.223 0.105 0.000 2.290 219 L HA 0.446 4.786 4.340 0.000 0.000 0.284 219 L C -0.666 176.270 176.870 0.110 0.000 1.078 219 L CA -0.078 54.838 54.840 0.128 0.000 0.815 219 L CB 1.331 43.468 42.059 0.129 0.000 1.162 219 L HN 0.429 nan 8.230 nan 0.000 0.435 220 V N 5.170 125.184 119.914 0.167 0.000 2.284 220 V HA 0.151 4.271 4.120 0.000 0.000 0.260 220 V C -0.023 176.163 176.094 0.152 0.000 1.084 220 V CA -0.581 61.812 62.300 0.154 0.000 0.894 220 V CB 0.726 32.672 31.823 0.205 0.000 1.119 220 V HN 0.611 nan 8.190 nan 0.000 0.484 221 D N 3.490 123.939 120.400 0.082 0.000 2.443 221 D HA 0.160 4.800 4.640 0.000 0.000 0.221 221 D C 1.489 177.768 176.300 -0.035 0.000 1.097 221 D CA -0.094 53.926 54.000 0.034 0.000 0.865 221 D CB 1.778 42.621 40.800 0.072 0.000 1.034 221 D HN 0.601 nan 8.370 nan 0.000 0.511 222 T N -0.183 114.251 114.554 -0.199 0.000 3.072 222 T HA 0.020 4.370 4.350 0.000 0.000 0.266 222 T C 1.597 176.289 174.700 -0.014 0.000 1.127 222 T CA 0.514 62.449 62.100 -0.274 0.000 1.107 222 T CB 0.135 68.414 68.868 -0.981 0.000 0.910 222 T HN 0.294 nan 8.240 nan 0.000 0.513 223 G N 0.433 109.214 108.800 -0.031 0.000 3.042 223 G HA2 0.540 4.500 3.960 0.000 0.000 0.212 223 G HA3 0.540 4.500 3.960 0.000 0.000 0.212 223 G C 0.383 175.275 174.900 -0.014 0.000 1.166 223 G CA 0.002 45.090 45.100 -0.020 0.000 0.767 223 G HN 0.792 nan 8.290 nan 0.000 0.546 224 A N 0.010 122.839 122.820 0.014 0.000 2.292 224 A HA 0.653 4.973 4.320 0.000 0.000 0.319 224 A C 1.281 178.827 177.584 -0.064 0.000 1.206 224 A CA -0.196 51.833 52.037 -0.013 0.000 0.835 224 A CB 1.228 20.249 19.000 0.035 0.000 1.164 224 A HN 0.061 nan 8.150 nan 0.000 0.505 225 S N 0.876 116.413 115.700 -0.271 0.000 2.399 225 S HA -0.004 4.466 4.470 0.000 0.000 0.231 225 S C 0.218 174.487 174.600 -0.551 0.000 1.022 225 S CA 1.446 59.317 58.200 -0.548 0.000 0.983 225 S CB -0.358 62.164 63.200 -1.131 0.000 0.803 225 S HN 0.728 nan 8.310 nan 0.000 0.480 226 Y N -1.024 119.335 120.300 0.098 0.000 2.914 226 Y HA 0.609 5.159 4.550 0.000 0.000 0.315 226 Y C -0.139 175.852 175.900 0.152 0.000 1.345 226 Y CA -1.417 56.769 58.100 0.142 0.000 1.121 226 Y CB 0.789 39.310 38.460 0.100 0.000 1.363 226 Y HN -0.137 nan 8.280 nan 0.000 0.566 227 I N 1.698 122.507 120.570 0.398 0.000 2.354 227 I HA 0.369 4.539 4.170 0.000 0.000 0.292 227 I C -0.727 175.594 176.117 0.341 0.000 0.989 227 I CA -0.186 61.281 61.300 0.278 0.000 1.188 227 I CB 1.222 39.372 38.000 0.251 0.000 1.342 227 I HN 0.662 nan 8.210 nan 0.000 0.457 228 S N 4.293 120.172 115.700 0.298 0.000 2.599 228 S HA 0.951 5.421 4.470 0.000 0.000 0.287 228 S C -0.479 174.168 174.600 0.079 0.000 1.105 228 S CA -0.734 57.599 58.200 0.221 0.000 0.899 228 S CB 2.370 65.679 63.200 0.181 0.000 1.100 228 S HN 0.748 nan 8.310 nan 0.000 0.482 229 G N 0.393 109.021 108.800 -0.288 0.000 2.766 229 G HA2 0.630 4.590 3.960 0.000 0.000 0.288 229 G HA3 0.630 4.590 3.960 0.000 0.000 0.288 229 G C -0.518 174.045 174.900 -0.560 0.000 1.408 229 G CA -0.445 44.069 45.100 -0.977 0.000 0.852 229 G HN 1.358 nan 8.290 nan 0.000 0.487 230 S N -0.790 114.556 115.700 -0.589 0.000 2.579 230 S HA 0.210 4.680 4.470 0.000 0.000 0.275 230 S C 1.480 175.956 174.600 -0.208 0.000 1.345 230 S CA 0.732 58.759 58.200 -0.288 0.000 1.031 230 S CB 1.085 64.148 63.200 -0.228 0.000 0.892 230 S HN 0.581 nan 8.310 nan 0.000 0.529 231 T N 3.297 117.792 114.554 -0.098 0.000 2.653 231 T HA -0.174 4.176 4.350 0.000 0.000 0.268 231 T C 2.082 176.750 174.700 -0.053 0.000 1.035 231 T CA 2.220 64.295 62.100 -0.042 0.000 1.154 231 T CB -0.816 68.051 68.868 -0.001 0.000 0.862 231 T HN 0.732 nan 8.240 nan 0.000 0.441 232 S N 1.331 116.995 115.700 -0.060 0.000 2.351 232 S HA -0.144 4.326 4.470 0.000 0.000 0.220 232 S C 2.522 177.088 174.600 -0.057 0.000 1.035 232 S CA 1.497 59.672 58.200 -0.042 0.000 1.031 232 S CB -0.647 62.534 63.200 -0.033 0.000 0.928 232 S HN 0.478 nan 8.310 nan 0.000 0.433 233 S N 1.443 117.077 115.700 -0.110 0.000 2.365 233 S HA -0.088 4.382 4.470 0.000 0.000 0.225 233 S C 1.861 176.404 174.600 -0.095 0.000 1.039 233 S CA 1.198 59.340 58.200 -0.098 0.000 1.033 233 S CB -0.494 62.538 63.200 -0.280 0.000 0.887 233 S HN 0.300 nan 8.310 nan 0.000 0.447 234 I N 1.902 122.358 120.570 -0.189 0.000 2.226 234 I HA -0.099 4.071 4.170 0.000 0.000 0.245 234 I C 2.427 178.432 176.117 -0.188 0.000 1.100 234 I CA 1.192 62.378 61.300 -0.189 0.000 1.374 234 I CB -1.538 36.334 38.000 -0.214 0.000 1.057 234 I HN 0.293 nan 8.210 nan 0.000 0.413 235 E N 0.821 120.966 120.200 -0.092 0.000 2.118 235 E HA -0.264 4.086 4.350 0.000 0.000 0.195 235 E C 2.158 178.743 176.600 -0.026 0.000 0.992 235 E CA 1.164 57.552 56.400 -0.020 0.000 0.804 235 E CB -0.165 29.555 29.700 0.033 0.000 0.741 235 E HN 0.493 nan 8.360 nan 0.000 0.458 236 K N 0.680 121.066 120.400 -0.023 0.000 2.062 236 K HA -0.032 4.288 4.320 0.000 0.000 0.205 236 K C 2.344 178.937 176.600 -0.011 0.000 1.051 236 K CA 0.363 56.648 56.287 -0.002 0.000 0.941 236 K CB -0.037 32.473 32.500 0.017 0.000 0.719 236 K HN 0.046 nan 8.250 nan 0.000 0.440 237 L N 0.525 121.734 121.223 -0.023 0.000 2.005 237 L HA -0.175 4.165 4.340 0.000 0.000 0.207 237 L C 2.222 179.045 176.870 -0.078 0.000 1.072 237 L CA 1.110 55.932 54.840 -0.030 0.000 0.744 237 L CB -0.155 41.911 42.059 0.011 0.000 0.895 237 L HN 0.258 nan 8.230 nan 0.000 0.433 238 M N 0.005 119.506 119.600 -0.165 0.000 2.149 238 M HA -0.233 4.247 4.480 0.000 0.000 0.261 238 M C 2.138 178.421 176.300 -0.028 0.000 1.064 238 M CA 2.065 57.256 55.300 -0.181 0.000 1.102 238 M CB -1.184 31.114 32.600 -0.504 0.000 1.369 238 M HN 0.500 nan 8.290 nan 0.000 0.408 239 E N 0.409 120.606 120.200 -0.006 0.000 2.150 239 E HA -0.093 4.257 4.350 0.000 0.000 0.193 239 E C 1.832 178.445 176.600 0.023 0.000 0.985 239 E CA 1.344 57.761 56.400 0.028 0.000 0.814 239 E CB -0.256 29.461 29.700 0.028 0.000 0.752 239 E HN 0.390 nan 8.360 nan 0.000 0.466 240 A N 1.015 123.840 122.820 0.008 0.000 2.119 240 A HA 0.063 4.383 4.320 0.000 0.000 0.217 240 A C 2.056 179.654 177.584 0.023 0.000 1.153 240 A CA 0.597 52.641 52.037 0.011 0.000 0.692 240 A CB -0.289 18.711 19.000 -0.000 0.000 0.799 240 A HN 0.327 nan 8.150 nan 0.000 0.458 241 L N -1.914 119.326 121.223 0.029 0.000 2.554 241 L HA 0.250 4.590 4.340 0.000 0.000 0.225 241 L C 1.556 178.468 176.870 0.070 0.000 1.104 241 L CA 0.534 55.411 54.840 0.061 0.000 0.866 241 L CB -0.060 42.045 42.059 0.076 0.000 1.047 241 L HN 0.510 nan 8.230 nan 0.000 0.468 242 G N 0.994 109.831 108.800 0.061 0.000 2.149 242 G HA2 -0.227 3.733 3.960 0.000 0.000 0.235 242 G HA3 -0.227 3.733 3.960 0.000 0.000 0.235 242 G C 0.247 175.198 174.900 0.085 0.000 1.018 242 G CA 0.102 45.241 45.100 0.064 0.000 0.728 242 G HN 0.470 nan 8.290 nan 0.000 0.508 243 A N -0.209 122.678 122.820 0.112 0.000 2.327 243 A HA 0.735 5.055 4.320 0.000 0.000 0.283 243 A C 0.457 178.163 177.584 0.203 0.000 1.127 243 A CA -0.200 51.937 52.037 0.168 0.000 0.810 243 A CB 0.675 19.805 19.000 0.216 0.000 1.066 243 A HN 0.373 nan 8.150 nan 0.000 0.492 244 K N 1.788 122.271 120.400 0.138 0.000 2.185 244 K HA 0.279 4.599 4.320 0.000 0.000 0.269 244 K C -0.274 176.262 176.600 -0.108 0.000 0.987 244 K CA -0.592 55.722 56.287 0.045 0.000 0.865 244 K CB 1.897 34.397 32.500 0.001 0.000 1.090 244 K HN 0.710 nan 8.250 nan 0.000 0.450 245 K N 3.393 123.624 120.400 -0.281 0.000 2.270 245 K HA 0.157 4.477 4.320 0.000 0.000 0.276 245 K C -0.261 176.070 176.600 -0.448 0.000 1.023 245 K CA 0.027 55.848 56.287 -0.777 0.000 0.955 245 K CB 0.748 32.834 32.500 -0.690 0.000 0.975 245 K HN 0.528 nan 8.250 nan 0.000 0.471 246 R N 2.454 122.668 120.500 -0.475 0.000 3.234 246 R HA 0.304 4.644 4.340 0.000 0.000 0.223 246 R C 1.322 177.436 176.300 -0.309 0.000 1.644 246 R CA -0.815 55.106 56.100 -0.297 0.000 1.009 246 R CB 0.041 30.207 30.300 -0.223 0.000 1.959 246 R HN 0.538 nan 8.270 nan 0.000 0.534 247 L N -0.038 120.987 121.223 -0.330 0.000 2.044 247 L HA 0.023 4.363 4.340 0.000 0.000 0.205 247 L C 1.110 177.688 176.870 -0.487 0.000 1.075 247 L CA 1.760 56.298 54.840 -0.504 0.000 0.747 247 L CB 0.107 41.704 42.059 -0.770 0.000 0.903 247 L HN 0.519 nan 8.230 nan 0.000 0.435 248 F N -1.307 118.608 119.950 -0.058 0.000 2.728 248 F HA 0.114 4.641 4.527 0.000 0.000 0.314 248 F C 0.379 176.160 175.800 -0.033 0.000 1.094 248 F CA -0.879 57.124 58.000 0.006 0.000 1.217 248 F CB 0.608 39.644 39.000 0.059 0.000 1.056 248 F HN 0.212 nan 8.300 nan 0.000 0.577 249 D N -2.010 118.363 120.400 -0.045 0.000 2.825 249 D HA 0.218 4.858 4.640 0.000 0.000 0.327 249 D C -1.537 174.578 176.300 -0.307 0.000 1.277 249 D CA -0.654 53.174 54.000 -0.287 0.000 0.950 249 D CB 0.919 41.588 40.800 -0.218 0.000 1.438 249 D HN -0.180 nan 8.370 nan 0.000 0.526 250 Y N -0.985 119.174 120.300 -0.235 0.000 2.485 250 Y HA 0.581 5.131 4.550 0.000 0.000 0.345 250 Y C 0.106 175.979 175.900 -0.046 0.000 0.998 250 Y CA -0.732 57.304 58.100 -0.107 0.000 1.059 250 Y CB 2.312 40.722 38.460 -0.083 0.000 1.234 250 Y HN 0.479 nan 8.280 nan 0.000 0.461 251 V N 0.001 119.977 119.914 0.104 0.000 3.078 251 V HA 0.932 5.052 4.120 0.000 0.000 0.311 251 V C -1.383 174.769 176.094 0.096 0.000 1.138 251 V CA -0.957 61.394 62.300 0.085 0.000 1.007 251 V CB 1.600 33.440 31.823 0.028 0.000 1.045 251 V HN 0.496 nan 8.190 nan 0.000 0.432 252 V N 0.809 120.775 119.914 0.087 0.000 3.040 252 V HA 0.570 4.690 4.120 0.000 0.000 0.312 252 V C -0.387 175.741 176.094 0.056 0.000 1.115 252 V CA -1.052 61.294 62.300 0.078 0.000 0.998 252 V CB 2.392 34.270 31.823 0.091 0.000 1.042 252 V HN 0.994 nan 8.190 nan 0.000 0.433 253 K N 0.841 121.270 120.400 0.048 0.000 2.416 253 K HA 0.167 4.487 4.320 0.000 0.000 0.283 253 K C 0.847 177.474 176.600 0.044 0.000 1.037 253 K CA 0.098 56.409 56.287 0.040 0.000 0.995 253 K CB 0.052 32.575 32.500 0.038 0.000 0.938 253 K HN 0.739 nan 8.250 nan 0.000 0.475 254 c N 2.237 120.859 118.600 0.036 0.000 2.396 254 c HA -0.180 4.390 4.570 0.000 0.000 0.277 254 c C 2.138 176.265 174.090 0.062 0.000 1.231 254 c CA 1.396 57.742 56.329 0.028 0.000 1.775 254 c CB -0.996 41.513 42.510 -0.001 0.000 2.036 254 c HN 0.966 nan 8.230 nan 0.000 0.484 255 N N 1.313 120.061 118.700 0.079 0.000 2.453 255 N HA -0.151 4.589 4.740 0.000 0.000 0.183 255 N C 1.121 176.682 175.510 0.085 0.000 1.041 255 N CA 1.313 54.426 53.050 0.106 0.000 0.900 255 N CB -0.627 37.909 38.487 0.081 0.000 0.961 255 N HN 0.672 nan 8.380 nan 0.000 0.443 256 E N -0.006 120.233 120.200 0.065 0.000 2.442 256 E HA 0.084 4.434 4.350 0.000 0.000 0.195 256 E C 1.933 178.563 176.600 0.050 0.000 1.030 256 E CA 0.304 56.737 56.400 0.055 0.000 0.869 256 E CB -0.086 29.645 29.700 0.052 0.000 0.857 256 E HN 0.485 nan 8.360 nan 0.000 0.505 257 G N 3.090 111.919 108.800 0.048 0.000 2.586 257 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 257 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 257 G C -0.750 174.145 174.900 -0.008 0.000 1.216 257 G CA 0.791 45.899 45.100 0.013 0.000 0.786 257 G HN 0.227 nan 8.290 nan 0.000 0.583 258 P HA -0.101 nan 4.420 nan 0.000 0.218 258 P C 2.061 179.365 177.300 0.006 0.000 1.146 258 P CA 2.183 65.297 63.100 0.024 0.000 0.813 258 P CB -0.248 31.495 31.700 0.073 0.000 0.778 259 T N -4.636 109.929 114.554 0.018 0.000 3.067 259 T HA 0.100 4.450 4.350 0.000 0.000 0.257 259 T C 0.793 175.512 174.700 0.031 0.000 1.105 259 T CA -0.085 62.027 62.100 0.021 0.000 1.104 259 T CB -0.892 67.991 68.868 0.025 0.000 0.925 259 T HN -0.071 nan 8.240 nan 0.000 0.498 260 L N 3.300 124.544 121.223 0.036 0.000 2.543 260 L HA 0.195 4.535 4.340 0.000 0.000 0.285 260 L C -1.486 175.448 176.870 0.106 0.000 1.236 260 L CA -1.455 53.438 54.840 0.089 0.000 0.871 260 L CB -0.107 42.025 42.059 0.123 0.000 1.121 260 L HN 0.200 nan 8.230 nan 0.000 0.501 261 P HA 0.125 nan 4.420 nan 0.000 0.277 261 P C -1.055 176.348 177.300 0.172 0.000 1.276 261 P CA -0.598 62.567 63.100 0.108 0.000 0.788 261 P CB 0.661 32.399 31.700 0.064 0.000 1.114 262 D N -0.354 120.110 120.400 0.106 0.000 2.344 262 D HA 0.394 5.034 4.640 0.000 0.000 0.244 262 D C 0.139 176.458 176.300 0.032 0.000 1.134 262 D CA 0.248 54.317 54.000 0.114 0.000 0.930 262 D CB 0.510 41.343 40.800 0.055 0.000 1.175 262 D HN 0.241 nan 8.370 nan 0.000 0.437 263 I N 0.697 121.260 120.570 -0.013 0.000 2.499 263 I HA 0.175 4.345 4.170 0.000 0.000 0.288 263 I C -0.475 175.466 176.117 -0.294 0.000 1.048 263 I CA -0.480 60.681 61.300 -0.232 0.000 1.062 263 I CB 1.747 39.528 38.000 -0.365 0.000 1.238 263 I HN 0.033 nan 8.210 nan 0.000 0.426 264 S N 5.392 120.844 115.700 -0.413 0.000 2.503 264 S HA 0.685 5.155 4.470 0.000 0.000 0.301 264 S C -0.866 173.402 174.600 -0.554 0.000 1.087 264 S CA -0.514 57.496 58.200 -0.316 0.000 1.042 264 S CB 1.361 64.471 63.200 -0.151 0.000 1.043 264 S HN 0.283 nan 8.310 nan 0.000 0.489 265 F N 1.952 121.899 119.950 -0.004 0.000 2.427 265 F HA 0.289 4.816 4.527 -0.000 0.000 0.348 265 F C 0.428 176.248 175.800 0.033 0.000 1.125 265 F CA -0.750 57.195 58.000 -0.092 0.000 0.989 265 F CB 0.917 39.792 39.000 -0.208 0.000 1.165 265 F HN 0.567 nan 8.300 nan 0.000 0.442 266 H N 5.583 124.677 119.070 0.040 0.000 2.969 266 H HA 0.443 4.999 4.556 0.000 0.000 0.269 266 H C -1.106 174.258 175.328 0.059 0.000 1.223 266 H CA -0.337 55.742 56.048 0.052 0.000 1.400 266 H CB 0.114 29.871 29.762 -0.008 0.000 1.500 266 H HN 0.587 nan 8.280 nan 0.000 0.486 267 L N 3.514 124.973 121.223 0.392 0.000 2.319 267 L HA 0.292 4.632 4.340 0.000 0.000 0.281 267 L C 1.044 178.098 176.870 0.305 0.000 1.005 267 L CA -0.710 54.266 54.840 0.226 0.000 0.828 267 L CB 1.884 43.946 42.059 0.005 0.000 1.227 267 L HN 0.835 nan 8.230 nan 0.000 0.415 268 G N 2.231 111.155 108.800 0.206 0.000 2.366 268 G HA2 -0.113 3.847 3.960 0.000 0.000 0.299 268 G HA3 -0.113 3.847 3.960 0.000 0.000 0.299 268 G C 0.777 175.823 174.900 0.243 0.000 1.020 268 G CA 0.491 45.708 45.100 0.195 0.000 1.026 268 G HN 1.389 nan 8.290 nan 0.000 0.512 269 G N -1.221 107.777 108.800 0.330 0.000 2.374 269 G HA2 0.140 4.100 3.960 0.000 0.000 0.289 269 G HA3 0.140 4.100 3.960 0.000 0.000 0.289 269 G C -0.066 174.931 174.900 0.162 0.000 1.004 269 G CA 1.038 46.350 45.100 0.354 0.000 1.292 269 G HN 1.716 nan 8.290 nan 0.000 0.502 270 K N -0.177 120.258 120.400 0.059 0.000 2.560 270 K HA 0.276 4.596 4.320 0.000 0.000 0.276 270 K C -0.644 175.805 176.600 -0.252 0.000 1.025 270 K CA -0.573 55.614 56.287 -0.167 0.000 0.974 270 K CB 0.843 33.244 32.500 -0.165 0.000 1.347 270 K HN 0.130 nan 8.250 nan 0.000 0.447 271 E N 3.070 123.037 120.200 -0.388 0.000 2.223 271 E HA 0.118 4.468 4.350 0.000 0.000 0.282 271 E C -0.699 175.696 176.600 -0.341 0.000 1.046 271 E CA -0.086 56.138 56.400 -0.294 0.000 0.857 271 E CB 0.424 29.964 29.700 -0.266 0.000 1.055 271 E HN 0.365 nan 8.360 nan 0.000 0.409 272 Y N 1.354 121.608 120.300 -0.076 0.000 2.434 272 Y HA 0.171 4.721 4.550 0.000 0.000 0.341 272 Y C 0.518 176.558 175.900 0.233 0.000 0.965 272 Y CA -0.370 57.695 58.100 -0.060 0.000 1.205 272 Y CB 1.143 39.460 38.460 -0.238 0.000 1.121 272 Y HN 0.113 nan 8.280 nan 0.000 0.507 273 T N 5.249 119.994 114.554 0.317 0.000 2.829 273 T HA 0.587 4.937 4.350 0.000 0.000 0.282 273 T C -0.295 174.576 174.700 0.284 0.000 0.990 273 T CA -0.673 61.572 62.100 0.243 0.000 1.028 273 T CB 0.719 69.643 68.868 0.093 0.000 0.951 273 T HN 0.350 nan 8.240 nan 0.000 0.460 274 L N 2.380 123.763 121.223 0.267 0.000 2.346 274 L HA 0.497 4.837 4.340 0.000 0.000 0.276 274 L C 0.527 177.545 176.870 0.247 0.000 1.006 274 L CA -0.852 54.149 54.840 0.269 0.000 0.817 274 L CB 2.075 44.380 42.059 0.409 0.000 1.272 274 L HN 0.595 nan 8.230 nan 0.000 0.421 275 T N -0.218 114.433 114.554 0.161 0.000 2.902 275 T HA 0.093 4.443 4.350 0.000 0.000 0.280 275 T C 1.263 175.954 174.700 -0.015 0.000 0.992 275 T CA -0.211 61.943 62.100 0.090 0.000 1.015 275 T CB 1.660 70.533 68.868 0.008 0.000 1.044 275 T HN 0.832 nan 8.240 nan 0.000 0.520 276 S N 1.324 116.903 115.700 -0.201 0.000 2.383 276 S HA -0.172 4.298 4.470 0.000 0.000 0.229 276 S C 2.327 176.598 174.600 -0.549 0.000 1.030 276 S CA 1.005 58.750 58.200 -0.758 0.000 1.002 276 S CB -0.767 62.187 63.200 -0.410 0.000 0.829 276 S HN 0.775 nan 8.310 nan 0.000 0.467 277 A N 2.116 124.788 122.820 -0.247 0.000 2.024 277 A HA -0.128 4.192 4.320 0.000 0.000 0.220 277 A C 1.891 179.377 177.584 -0.163 0.000 1.164 277 A CA 1.649 53.586 52.037 -0.167 0.000 0.643 277 A CB -0.634 18.315 19.000 -0.084 0.000 0.806 277 A HN 0.530 nan 8.150 nan 0.000 0.451 278 D N -1.516 118.812 120.400 -0.120 0.000 2.194 278 D HA -0.060 4.580 4.640 0.000 0.000 0.204 278 D C 1.406 177.719 176.300 0.022 0.000 0.964 278 D CA 1.640 55.622 54.000 -0.029 0.000 0.846 278 D CB -0.224 40.616 40.800 0.067 0.000 0.962 278 D HN 0.838 nan 8.370 nan 0.000 0.490 279 Y N -0.501 119.790 120.300 -0.015 0.000 2.481 279 Y HA 0.364 4.914 4.550 0.000 0.000 0.247 279 Y C 0.258 176.132 175.900 -0.044 0.000 1.151 279 Y CA -0.740 57.363 58.100 0.004 0.000 1.238 279 Y CB 0.017 38.541 38.460 0.107 0.000 1.179 279 Y HN -0.209 nan 8.280 nan 0.000 0.524 280 V N -0.265 119.494 119.914 -0.258 0.000 2.628 280 V HA 0.506 4.626 4.120 0.000 0.000 0.306 280 V C -1.172 174.799 176.094 -0.205 0.000 1.045 280 V CA -1.209 61.011 62.300 -0.133 0.000 0.905 280 V CB 1.203 32.936 31.823 -0.151 0.000 0.997 280 V HN 0.100 nan 8.190 nan 0.000 0.436 281 F N 3.882 123.843 119.950 0.019 0.000 2.567 281 F HA 0.422 4.949 4.527 0.000 0.000 0.352 281 F C 0.847 176.618 175.800 -0.047 0.000 1.229 281 F CA 0.002 58.003 58.000 0.002 0.000 1.228 281 F CB 0.593 39.608 39.000 0.026 0.000 1.568 281 F HN 0.629 nan 8.300 nan 0.000 0.634 282 Q N 2.567 122.363 119.800 -0.007 0.000 2.409 282 Q HA 0.061 4.401 4.340 0.000 0.000 0.240 282 Q C 0.482 176.401 176.000 -0.134 0.000 1.226 282 Q CA 0.531 56.273 55.803 -0.102 0.000 0.895 282 Q CB 0.067 28.716 28.738 -0.149 0.000 1.491 282 Q HN 0.594 nan 8.270 nan 0.000 0.509 283 E N 0.845 120.984 120.200 -0.101 0.000 2.501 283 E HA 0.196 4.546 4.350 0.000 0.000 0.201 283 E C -0.466 176.035 176.600 -0.165 0.000 1.016 283 E CA -0.129 56.213 56.400 -0.096 0.000 0.920 283 E CB 0.840 30.531 29.700 -0.016 0.000 1.023 283 E HN 0.428 nan 8.360 nan 0.000 0.474 284 S N -1.230 114.300 115.700 -0.283 0.000 2.627 284 S HA 0.280 4.750 4.470 0.000 0.000 0.268 284 S C -1.623 172.744 174.600 -0.388 0.000 1.130 284 S CA -0.587 57.451 58.200 -0.271 0.000 0.819 284 S CB 0.393 63.539 63.200 -0.090 0.000 1.100 284 S HN 0.129 nan 8.310 nan 0.000 0.465 285 Y N 0.873 121.182 120.300 0.015 0.000 2.588 285 Y HA 0.451 5.001 4.550 0.000 0.000 0.247 285 Y C 1.155 177.062 175.900 0.011 0.000 1.157 285 Y CA -0.118 57.988 58.100 0.010 0.000 1.215 285 Y CB 0.682 39.145 38.460 0.006 0.000 1.245 285 Y HN 0.517 nan 8.280 nan 0.000 0.534 286 S N 0.313 116.082 115.700 0.115 0.000 2.580 286 S HA 0.118 4.588 4.470 0.000 0.000 0.274 286 S C 1.494 176.129 174.600 0.058 0.000 1.329 286 S CA 0.324 58.571 58.200 0.078 0.000 1.036 286 S CB 0.805 64.036 63.200 0.050 0.000 0.919 286 S HN 0.425 nan 8.310 nan 0.000 0.515 287 S N 3.330 119.060 115.700 0.049 0.000 2.501 287 S HA 0.142 4.612 4.470 0.000 0.000 0.220 287 S C 0.972 175.590 174.600 0.029 0.000 0.997 287 S CA 0.108 58.331 58.200 0.039 0.000 0.919 287 S CB -0.243 62.977 63.200 0.034 0.000 0.778 287 S HN 0.771 nan 8.310 nan 0.000 0.523 288 K N 0.997 121.413 120.400 0.026 0.000 2.476 288 K HA 0.272 4.592 4.320 0.000 0.000 0.196 288 K C -0.222 176.387 176.600 0.016 0.000 1.025 288 K CA 0.243 56.542 56.287 0.019 0.000 1.138 288 K CB 0.139 32.649 32.500 0.018 0.000 0.860 288 K HN 0.344 nan 8.250 nan 0.000 0.515 289 K N 0.871 121.282 120.400 0.018 0.000 2.502 289 K HA 0.409 4.729 4.320 0.000 0.000 0.257 289 K C -0.936 175.672 176.600 0.014 0.000 0.938 289 K CA -0.682 55.612 56.287 0.012 0.000 0.819 289 K CB 2.254 34.758 32.500 0.008 0.000 1.333 289 K HN -0.106 nan 8.250 nan 0.000 0.434 290 L N 1.196 122.425 121.223 0.011 0.000 2.343 290 L HA 0.487 4.827 4.340 0.000 0.000 0.275 290 L C -0.583 176.300 176.870 0.023 0.000 1.056 290 L CA -0.902 53.949 54.840 0.017 0.000 0.804 290 L CB 1.454 43.518 42.059 0.010 0.000 1.203 290 L HN 0.573 nan 8.230 nan 0.000 0.440 291 c N 1.085 119.709 118.600 0.041 0.000 2.396 291 c HA 0.445 5.015 4.570 0.000 0.000 0.321 291 c C 0.560 174.711 174.090 0.102 0.000 1.233 291 c CA -0.503 55.863 56.329 0.063 0.000 1.440 291 c CB 1.587 44.127 42.510 0.051 0.000 2.110 291 c HN 0.764 nan 8.230 nan 0.000 0.473 292 T N 4.494 119.125 114.554 0.129 0.000 2.899 292 T HA 0.439 4.789 4.350 0.000 0.000 0.295 292 T C -0.129 174.764 174.700 0.321 0.000 1.033 292 T CA -0.032 62.166 62.100 0.162 0.000 1.084 292 T CB 0.380 69.292 68.868 0.074 0.000 0.979 292 T HN 0.412 nan 8.240 nan 0.000 0.532 293 L N 1.239 122.631 121.223 0.282 0.000 2.331 293 L HA 0.601 4.941 4.340 0.000 0.000 0.275 293 L C 0.932 178.031 176.870 0.381 0.000 1.022 293 L CA -1.148 53.896 54.840 0.341 0.000 0.812 293 L CB 1.256 43.488 42.059 0.289 0.000 1.257 293 L HN 0.726 nan 8.230 nan 0.000 0.435 294 A N 3.779 126.848 122.820 0.415 0.000 2.412 294 A HA 0.442 4.762 4.320 0.000 0.000 0.253 294 A C 0.276 178.103 177.584 0.405 0.000 1.334 294 A CA 0.112 52.425 52.037 0.459 0.000 0.929 294 A CB -0.757 18.491 19.000 0.413 0.000 0.983 294 A HN 0.538 nan 8.150 nan 0.000 0.508 295 I N 0.216 120.988 120.570 0.335 0.000 2.447 295 I HA 0.362 4.532 4.170 0.000 0.000 0.287 295 I C -0.368 175.921 176.117 0.286 0.000 1.023 295 I CA -0.413 61.073 61.300 0.310 0.000 1.083 295 I CB 1.437 39.545 38.000 0.181 0.000 1.245 295 I HN 0.297 nan 8.210 nan 0.000 0.434 296 H N 3.429 122.564 119.070 0.107 0.000 2.797 296 H HA 0.707 5.263 4.556 0.000 0.000 0.362 296 H C -0.565 174.818 175.328 0.090 0.000 1.183 296 H CA -1.097 55.017 56.048 0.109 0.000 1.197 296 H CB 2.482 32.321 29.762 0.128 0.000 1.835 296 H HN 0.636 nan 8.280 nan 0.000 0.567 297 A N 1.648 124.602 122.820 0.223 0.000 2.292 297 A HA 0.547 4.867 4.320 0.000 0.000 0.319 297 A C -0.464 177.202 177.584 0.136 0.000 1.206 297 A CA -0.446 51.656 52.037 0.108 0.000 0.835 297 A CB 0.417 19.493 19.000 0.127 0.000 1.164 297 A HN 0.669 nan 8.150 nan 0.000 0.505 298 M N 3.159 122.794 119.600 0.058 0.000 2.272 298 M HA 0.213 4.693 4.480 0.000 0.000 0.240 298 M C -2.012 174.298 176.300 0.016 0.000 0.991 298 M CA -0.264 55.080 55.300 0.072 0.000 1.008 298 M CB 1.384 34.051 32.600 0.111 0.000 2.221 298 M HN 0.645 nan 8.290 nan 0.000 0.469 299 D N 6.218 126.629 120.400 0.018 0.000 2.338 299 D HA 0.311 4.952 4.640 0.000 0.000 0.255 299 D C -0.346 175.963 176.300 0.015 0.000 1.237 299 D CA 0.389 54.387 54.000 -0.002 0.000 0.883 299 D CB 0.948 41.749 40.800 0.002 0.000 1.087 299 D HN 0.586 nan 8.370 nan 0.000 0.485 300 I N 5.152 125.727 120.570 0.008 0.000 2.331 300 I HA 0.183 4.353 4.170 0.000 0.000 0.292 300 I C -1.862 174.264 176.117 0.016 0.000 0.998 300 I CA -1.808 59.507 61.300 0.024 0.000 1.267 300 I CB 1.571 39.592 38.000 0.034 0.000 1.386 300 I HN 0.041 nan 8.210 nan 0.000 0.476 301 P HA 0.349 nan 4.420 nan 0.000 0.278 301 P C -2.692 174.615 177.300 0.011 0.000 1.258 301 P CA -1.868 61.239 63.100 0.012 0.000 0.811 301 P CB 0.159 31.866 31.700 0.011 0.000 1.063 302 P HA 0.047 nan 4.420 nan 0.000 0.270 302 P C -1.307 175.995 177.300 0.003 0.000 1.227 302 P CA -0.556 62.547 63.100 0.005 0.000 0.788 302 P CB -0.667 31.034 31.700 0.002 0.000 0.926 303 P HA -0.078 nan 4.420 nan 0.000 0.224 303 P C 1.024 178.327 177.300 0.005 0.000 1.157 303 P CA 1.274 64.373 63.100 -0.001 0.000 0.799 303 P CB -0.220 31.475 31.700 -0.010 0.000 0.809 304 T N -0.263 114.297 114.554 0.012 0.000 2.665 304 T HA -0.049 4.301 4.350 0.000 0.000 0.268 304 T C 1.341 176.059 174.700 0.030 0.000 1.035 304 T CA 1.728 63.842 62.100 0.024 0.000 1.151 304 T CB -0.791 68.100 68.868 0.039 0.000 0.862 304 T HN 0.284 nan 8.240 nan 0.000 0.438 305 G N 0.959 109.775 108.800 0.025 0.000 2.705 305 G HA2 0.563 4.523 3.960 0.000 0.000 0.299 305 G HA3 0.563 4.523 3.960 0.000 0.000 0.299 305 G C -2.902 172.007 174.900 0.013 0.000 1.315 305 G CA -1.612 43.502 45.100 0.022 0.000 1.045 305 G HN 0.056 nan 8.290 nan 0.000 0.517 306 P HA 0.322 nan 4.420 nan 0.000 0.267 306 P C -0.221 177.085 177.300 0.010 0.000 1.200 306 P CA 0.379 63.475 63.100 -0.007 0.000 0.772 306 P CB 1.235 32.923 31.700 -0.020 0.000 0.855 307 T N 1.276 115.826 114.554 -0.006 0.000 2.827 307 T HA 0.399 4.749 4.350 0.000 0.000 0.328 307 T C -1.734 172.989 174.700 0.038 0.000 1.598 307 T CA -0.610 61.526 62.100 0.059 0.000 1.043 307 T CB 0.086 69.008 68.868 0.090 0.000 1.447 307 T HN 0.110 nan 8.240 nan 0.000 0.491 308 W N 1.825 123.138 121.300 0.022 0.000 2.183 308 W HA 0.706 5.366 4.660 0.000 0.000 0.348 308 W C 0.348 176.864 176.519 -0.006 0.000 1.257 308 W CA -0.134 57.221 57.345 0.016 0.000 1.324 308 W CB 0.823 30.286 29.460 0.005 0.000 1.144 308 W HN 0.854 nan 8.180 nan 0.000 0.622 309 A N 2.193 125.163 122.820 0.250 0.000 2.374 309 A HA 0.721 5.041 4.320 0.000 0.000 0.305 309 A C -1.534 176.081 177.584 0.052 0.000 1.053 309 A CA -0.782 51.334 52.037 0.130 0.000 0.726 309 A CB 0.728 19.803 19.000 0.125 0.000 1.229 309 A HN 0.616 nan 8.150 nan 0.000 0.431 310 L N 3.934 125.125 121.223 -0.054 0.000 2.297 310 L HA 0.499 4.839 4.340 0.000 0.000 0.277 310 L C 0.942 177.819 176.870 0.012 0.000 1.040 310 L CA -0.354 54.379 54.840 -0.178 0.000 0.867 310 L CB 0.927 42.665 42.059 -0.535 0.000 1.244 310 L HN 0.915 nan 8.230 nan 0.000 0.433 311 G N 1.005 109.858 108.800 0.089 0.000 2.773 311 G HA2 0.431 4.391 3.960 0.000 0.000 0.186 311 G HA3 0.431 4.391 3.960 0.000 0.000 0.186 311 G C 1.041 176.052 174.900 0.185 0.000 1.411 311 G CA 0.362 45.535 45.100 0.120 0.000 1.054 311 G HN 0.540 nan 8.290 nan 0.000 0.579 312 A N -1.010 121.938 122.820 0.213 0.000 1.917 312 A HA -0.072 4.248 4.320 0.000 0.000 0.219 312 A C 2.424 180.160 177.584 0.254 0.000 1.182 312 A CA 2.837 55.052 52.037 0.297 0.000 0.633 312 A CB -1.305 17.866 19.000 0.285 0.000 0.819 312 A HN 0.527 nan 8.150 nan 0.000 0.448 313 T N -1.246 113.465 114.554 0.260 0.000 2.737 313 T HA -0.171 4.179 4.350 0.000 0.000 0.269 313 T C 1.576 176.411 174.700 0.225 0.000 1.040 313 T CA 1.718 63.970 62.100 0.254 0.000 1.142 313 T CB -0.338 68.727 68.868 0.328 0.000 0.861 313 T HN 0.499 nan 8.240 nan 0.000 0.456 314 F N 0.846 120.836 119.950 0.066 0.000 2.270 314 F HA 0.280 4.807 4.527 0.000 0.000 0.295 314 F C 1.824 177.663 175.800 0.065 0.000 1.087 314 F CA 0.390 58.408 58.000 0.030 0.000 1.365 314 F CB -0.111 38.801 39.000 -0.146 0.000 1.056 314 F HN 0.049 nan 8.300 nan 0.000 0.506 315 I N -0.336 120.316 120.570 0.136 0.000 2.830 315 I HA -0.157 4.013 4.170 0.000 0.000 0.263 315 I C 2.247 178.327 176.117 -0.063 0.000 1.230 315 I CA 0.611 61.917 61.300 0.010 0.000 1.480 315 I CB -0.445 37.473 38.000 -0.135 0.000 1.095 315 I HN 0.047 nan 8.210 nan 0.000 0.455 316 R N 1.068 121.552 120.500 -0.027 0.000 2.092 316 R HA -0.187 4.153 4.340 0.000 0.000 0.231 316 R C 2.239 178.465 176.300 -0.123 0.000 1.119 316 R CA 1.323 57.393 56.100 -0.051 0.000 0.970 316 R CB -0.092 30.211 30.300 0.005 0.000 0.864 316 R HN 0.155 nan 8.270 nan 0.000 0.440 317 K N -0.400 119.835 120.400 -0.276 0.000 2.211 317 K HA 0.030 4.350 4.320 0.000 0.000 0.201 317 K C -0.400 175.723 176.600 -0.795 0.000 1.052 317 K CA 0.789 56.722 56.287 -0.590 0.000 0.973 317 K CB 0.421 32.396 32.500 -0.874 0.000 0.766 317 K HN -0.099 nan 8.250 nan 0.000 0.466 318 F N 0.762 120.587 119.950 -0.209 0.000 2.460 318 F HA 0.242 4.769 4.527 -0.000 0.000 0.341 318 F C -0.668 175.200 175.800 0.113 0.000 1.130 318 F CA -1.449 56.499 58.000 -0.086 0.000 0.962 318 F CB 0.874 39.675 39.000 -0.332 0.000 1.171 318 F HN -0.150 nan 8.300 nan 0.000 0.436 319 Y N 2.876 123.324 120.300 0.247 0.000 2.717 319 Y HA 0.190 4.740 4.550 0.000 0.000 0.330 319 Y C 0.180 176.244 175.900 0.274 0.000 1.217 319 Y CA 0.431 58.680 58.100 0.248 0.000 1.506 319 Y CB 0.429 39.030 38.460 0.235 0.000 1.268 319 Y HN 0.548 nan 8.280 nan 0.000 0.561 320 T N 7.216 121.703 114.554 -0.112 0.000 2.807 320 T HA 0.238 4.588 4.350 0.000 0.000 0.279 320 T C -1.047 173.403 174.700 -0.416 0.000 0.993 320 T CA -0.860 61.115 62.100 -0.208 0.000 0.970 320 T CB 1.097 69.818 68.868 -0.245 0.000 0.950 320 T HN 0.657 nan 8.240 nan 0.000 0.441 321 E N 2.597 122.442 120.200 -0.591 0.000 2.158 321 E HA 0.435 4.785 4.350 0.000 0.000 0.271 321 E C -1.380 174.650 176.600 -0.950 0.000 0.911 321 E CA -0.754 55.281 56.400 -0.609 0.000 0.767 321 E CB 0.764 30.049 29.700 -0.693 0.000 1.120 321 E HN 0.429 nan 8.360 nan 0.000 0.405 322 F N 3.239 122.702 119.950 -0.812 0.000 2.332 322 F HA 0.208 4.735 4.527 -0.000 0.000 0.368 322 F C 0.199 175.587 175.800 -0.686 0.000 1.110 322 F CA -0.827 56.496 58.000 -1.129 0.000 1.087 322 F CB 1.011 38.656 39.000 -2.258 0.000 1.235 322 F HN 0.339 nan 8.300 nan 0.000 0.470 323 D N 3.285 123.625 120.400 -0.100 0.000 2.347 323 D HA 0.204 4.844 4.640 0.000 0.000 0.235 323 D C 1.156 177.621 176.300 0.276 0.000 1.149 323 D CA -0.095 53.938 54.000 0.054 0.000 0.850 323 D CB 0.817 41.622 40.800 0.009 0.000 1.061 323 D HN 0.314 nan 8.370 nan 0.000 0.487 324 R N 3.056 123.723 120.500 0.279 0.000 2.062 324 R HA 0.021 4.361 4.340 0.000 0.000 0.226 324 R C 1.949 178.368 176.300 0.198 0.000 1.125 324 R CA 0.441 56.722 56.100 0.301 0.000 0.966 324 R CB -0.284 30.222 30.300 0.344 0.000 0.861 324 R HN 0.484 nan 8.270 nan 0.000 0.433 325 R N 0.873 121.462 120.500 0.149 0.000 2.105 325 R HA -0.080 4.260 4.340 0.000 0.000 0.239 325 R C 0.768 177.100 176.300 0.054 0.000 1.135 325 R CA 1.808 57.963 56.100 0.091 0.000 0.967 325 R CB -0.043 30.295 30.300 0.063 0.000 0.861 325 R HN 0.328 nan 8.270 nan 0.000 0.442 326 N N 0.000 118.724 118.700 0.041 0.000 2.205 326 N HA 0.071 4.811 4.740 0.000 0.000 0.201 326 N C -0.778 174.745 175.510 0.022 0.000 1.128 326 N CA -0.228 52.821 53.050 -0.001 0.000 0.867 326 N CB 0.530 38.975 38.487 -0.071 0.000 0.996 326 N HN 0.129 nan 8.380 nan 0.000 0.503 327 N N 1.667 120.416 118.700 0.081 0.000 2.688 327 N HA -0.172 4.568 4.740 0.000 0.000 0.258 327 N C -1.005 174.560 175.510 0.091 0.000 1.016 327 N CA 1.099 54.200 53.050 0.085 0.000 0.747 327 N CB -0.662 37.825 38.487 -0.001 0.000 0.895 327 N HN 0.519 nan 8.380 nan 0.000 0.543 328 R N -0.933 119.658 120.500 0.152 0.000 2.799 328 R HA 0.784 5.124 4.340 0.000 0.000 0.270 328 R C -0.570 175.811 176.300 0.136 0.000 1.010 328 R CA -0.746 55.433 56.100 0.132 0.000 0.916 328 R CB 1.210 31.556 30.300 0.076 0.000 1.228 328 R HN 0.060 nan 8.270 nan 0.000 0.469 329 I N 0.289 120.855 120.570 -0.007 0.000 2.530 329 I HA 0.692 4.862 4.170 0.000 0.000 0.297 329 I C -0.180 175.627 176.117 -0.516 0.000 1.011 329 I CA -0.954 60.116 61.300 -0.384 0.000 1.107 329 I CB 2.534 40.227 38.000 -0.512 0.000 1.285 329 I HN 0.868 nan 8.210 nan 0.000 0.436 330 G N 4.932 113.237 108.800 -0.824 0.000 2.566 330 G HA2 0.722 4.682 3.960 0.000 0.000 0.311 330 G HA3 0.722 4.682 3.960 0.000 0.000 0.311 330 G C -1.418 173.111 174.900 -0.618 0.000 1.322 330 G CA -0.306 44.255 45.100 -0.899 0.000 0.969 330 G HN 0.352 nan 8.290 nan 0.000 0.490 331 F N 0.789 120.752 119.950 0.022 0.000 2.522 331 F HA 0.793 5.320 4.527 0.000 0.000 0.324 331 F C 0.526 176.417 175.800 0.151 0.000 1.077 331 F CA -0.629 57.456 58.000 0.141 0.000 0.944 331 F CB 2.833 41.844 39.000 0.018 0.000 1.175 331 F HN 0.706 nan 8.300 nan 0.000 0.468 332 A N 2.091 125.078 122.820 0.278 0.000 2.606 332 A HA 0.562 4.882 4.320 0.000 0.000 0.293 332 A C -1.530 176.195 177.584 0.235 0.000 1.082 332 A CA -0.781 51.243 52.037 -0.023 0.000 0.685 332 A CB 1.351 19.800 19.000 -0.919 0.000 1.284 332 A HN 0.783 nan 8.150 nan 0.000 0.408 333 L N 1.929 123.262 121.223 0.185 0.000 2.534 333 L HA 0.274 4.614 4.340 0.000 0.000 0.271 333 L C 1.041 177.988 176.870 0.128 0.000 1.178 333 L CA -0.077 54.848 54.840 0.142 0.000 0.907 333 L CB 0.614 42.714 42.059 0.067 0.000 1.164 333 L HN 0.938 nan 8.230 nan 0.000 0.482 334 A N 7.040 129.926 122.820 0.110 0.000 2.445 334 A HA 0.404 4.724 4.320 0.000 0.000 0.242 334 A C 0.144 177.818 177.584 0.149 0.000 1.075 334 A CA -0.075 52.098 52.037 0.227 0.000 0.777 334 A CB 0.568 19.709 19.000 0.235 0.000 1.013 334 A HN 0.886 nan 8.150 nan 0.000 0.493 335 R N 0.000 120.606 120.500 0.177 0.000 2.786 335 R HA 0.000 4.340 4.340 0.000 0.000 0.208 335 R CA 0.000 56.150 56.100 0.083 0.000 0.921 335 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 335 R HN 0.000 nan 8.270 nan 0.000 0.535