REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2g1n_1_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 0.000 174.589 174.600 -0.018 0.000 1.055 3 S CA 0.000 58.206 58.200 0.009 0.000 1.107 3 S CB 0.000 63.203 63.200 0.004 0.000 0.593 4 S N 0.640 116.325 115.700 -0.025 0.000 2.566 4 S HA 0.908 5.378 4.470 -0.000 0.000 0.298 4 S C -0.959 173.593 174.600 -0.080 0.000 1.083 4 S CA -0.855 57.313 58.200 -0.054 0.000 0.978 4 S CB 1.684 64.885 63.200 0.002 0.000 1.073 4 S HN 0.592 nan 8.310 nan 0.000 0.491 5 V N 3.203 123.029 119.914 -0.147 0.000 2.482 5 V HA 0.332 4.452 4.120 -0.000 0.000 0.295 5 V C -0.460 175.576 176.094 -0.097 0.000 1.026 5 V CA -0.894 61.325 62.300 -0.135 0.000 0.856 5 V CB 1.371 33.042 31.823 -0.253 0.000 1.001 5 V HN 0.853 nan 8.190 nan 0.000 0.424 6 I N 5.551 126.107 120.570 -0.023 0.000 2.775 6 I HA 0.126 4.296 4.170 -0.000 0.000 0.290 6 I C 0.097 176.218 176.117 0.006 0.000 1.203 6 I CA 0.593 61.895 61.300 0.003 0.000 1.433 6 I CB 0.009 38.022 38.000 0.021 0.000 1.354 6 I HN 0.402 nan 8.210 nan 0.000 0.579 7 L N 5.295 126.516 121.223 -0.003 0.000 2.346 7 L HA 0.433 4.773 4.340 -0.000 0.000 0.274 7 L C 0.327 177.117 176.870 -0.133 0.000 1.007 7 L CA -0.619 54.201 54.840 -0.033 0.000 0.818 7 L CB 1.993 44.077 42.059 0.042 0.000 1.284 7 L HN 0.515 nan 8.230 nan 0.000 0.424 8 T N 1.565 115.904 114.554 -0.359 0.000 2.882 8 T HA 0.153 4.503 4.350 -0.000 0.000 0.287 8 T C -0.156 174.235 174.700 -0.516 0.000 0.992 8 T CA -0.269 61.585 62.100 -0.410 0.000 1.076 8 T CB 0.789 69.350 68.868 -0.512 0.000 0.961 8 T HN 0.546 nan 8.240 nan 0.000 0.490 9 N N 1.699 120.184 118.700 -0.360 0.000 2.425 9 N HA 0.270 5.010 4.740 -0.000 0.000 0.268 9 N C -1.609 173.717 175.510 -0.308 0.000 0.991 9 N CA -0.530 52.193 53.050 -0.546 0.000 0.931 9 N CB 0.563 38.816 38.487 -0.389 0.000 1.130 9 N HN 0.520 nan 8.380 nan 0.000 0.493 10 Y N 5.909 125.915 120.300 -0.490 0.000 2.464 10 Y HA 0.279 4.829 4.550 -0.000 0.000 0.326 10 Y C 0.084 175.867 175.900 -0.195 0.000 0.969 10 Y CA -0.617 57.355 58.100 -0.213 0.000 1.270 10 Y CB 0.182 38.627 38.460 -0.025 0.000 1.103 10 Y HN 0.720 nan 8.280 nan 0.000 0.491 11 M N 4.237 123.548 119.600 -0.481 0.000 2.682 11 M HA -0.359 4.121 4.480 -0.000 0.000 0.196 11 M C -0.019 176.195 176.300 -0.144 0.000 0.542 11 M CA 1.439 56.518 55.300 -0.369 0.000 0.593 11 M CB -1.125 31.120 32.600 -0.591 0.000 2.183 11 M HN 0.709 nan 8.290 nan 0.000 0.663 12 D N -1.836 118.436 120.400 -0.214 0.000 3.059 12 D HA -0.184 4.456 4.640 -0.000 0.000 0.213 12 D C 1.083 177.365 176.300 -0.031 0.000 1.144 12 D CA 2.080 56.042 54.000 -0.064 0.000 0.975 12 D CB -1.149 39.689 40.800 0.062 0.000 1.125 12 D HN 0.865 nan 8.370 nan 0.000 0.412 13 T N -4.252 110.194 114.554 -0.180 0.000 3.043 13 T HA 0.294 4.644 4.350 -0.000 0.000 0.272 13 T C 0.425 175.063 174.700 -0.104 0.000 0.990 13 T CA -0.191 61.814 62.100 -0.159 0.000 0.897 13 T CB 0.787 69.558 68.868 -0.162 0.000 1.111 13 T HN 0.106 nan 8.240 nan 0.000 0.529 14 Q N 0.472 120.151 119.800 -0.202 0.000 2.309 14 Q HA 0.421 4.761 4.340 -0.000 0.000 0.254 14 Q C -2.116 173.681 176.000 -0.338 0.000 0.938 14 Q CA -0.600 55.174 55.803 -0.048 0.000 0.789 14 Q CB 1.954 30.887 28.738 0.326 0.000 1.313 14 Q HN 0.445 nan 8.270 nan 0.000 0.438 15 Y N 2.310 122.460 120.300 -0.250 0.000 2.328 15 Y HA 0.553 5.103 4.550 -0.000 0.000 0.336 15 Y C -0.589 175.194 175.900 -0.195 0.000 0.960 15 Y CA -0.831 57.017 58.100 -0.421 0.000 1.134 15 Y CB 1.081 39.008 38.460 -0.889 0.000 1.166 15 Y HN 0.478 nan 8.280 nan 0.000 0.464 16 Y N -0.150 120.160 120.300 0.017 0.000 2.597 16 Y HA 0.965 5.515 4.550 -0.000 0.000 0.340 16 Y C -0.296 175.686 175.900 0.136 0.000 1.097 16 Y CA -1.741 56.373 58.100 0.024 0.000 1.037 16 Y CB 1.171 39.565 38.460 -0.109 0.000 1.305 16 Y HN 0.661 nan 8.280 nan 0.000 0.463 17 G N -0.081 108.978 108.800 0.431 0.000 3.209 17 G HA2 0.612 4.572 3.960 -0.000 0.000 0.236 17 G HA3 0.612 4.572 3.960 -0.000 0.000 0.236 17 G C -1.605 173.498 174.900 0.340 0.000 1.329 17 G CA -1.109 44.220 45.100 0.382 0.000 1.015 17 G HN 0.637 nan 8.290 nan 0.000 0.571 18 E N -0.442 119.915 120.200 0.261 0.000 2.199 18 E HA 0.510 4.860 4.350 -0.000 0.000 0.269 18 E C -0.728 175.976 176.600 0.174 0.000 0.899 18 E CA -0.458 56.051 56.400 0.182 0.000 0.772 18 E CB 2.405 32.176 29.700 0.119 0.000 1.155 18 E HN 0.531 nan 8.360 nan 0.000 0.408 19 I N -1.755 118.892 120.570 0.129 0.000 3.042 19 I HA 0.819 4.989 4.170 -0.000 0.000 0.310 19 I C -0.355 175.813 176.117 0.086 0.000 1.117 19 I CA -1.019 60.342 61.300 0.102 0.000 1.003 19 I CB 2.396 40.428 38.000 0.053 0.000 1.228 19 I HN 0.496 nan 8.210 nan 0.000 0.443 20 G N 4.710 113.546 108.800 0.060 0.000 2.626 20 G HA2 0.690 4.650 3.960 -0.000 0.000 0.304 20 G HA3 0.690 4.650 3.960 -0.000 0.000 0.304 20 G C -1.002 173.925 174.900 0.045 0.000 1.385 20 G CA -0.601 44.538 45.100 0.064 0.000 0.957 20 G HN 0.592 nan 8.290 nan 0.000 0.504 21 I N 1.780 122.404 120.570 0.090 0.000 2.493 21 I HA 0.761 4.931 4.170 -0.000 0.000 0.298 21 I C 0.829 177.069 176.117 0.205 0.000 0.998 21 I CA -0.413 60.872 61.300 -0.025 0.000 1.137 21 I CB 1.812 39.557 38.000 -0.425 0.000 1.310 21 I HN 0.920 nan 8.210 nan 0.000 0.445 22 G N 3.775 112.711 108.800 0.228 0.000 2.756 22 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.678 22 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.678 22 G C -0.630 174.390 174.900 0.200 0.000 1.349 22 G CA -0.848 44.458 45.100 0.343 0.000 0.847 22 G HN 0.667 nan 8.290 nan 0.000 0.548 23 T N 2.826 117.488 114.554 0.180 0.000 3.066 23 T HA 0.609 4.959 4.350 -0.000 0.000 0.318 23 T C -2.575 172.178 174.700 0.088 0.000 0.979 23 T CA -0.527 61.642 62.100 0.115 0.000 1.025 23 T CB 2.313 71.247 68.868 0.109 0.000 1.002 23 T HN 0.555 nan 8.240 nan 0.000 0.453 24 P HA 0.277 nan 4.420 nan 0.000 0.271 24 P C -2.640 174.700 177.300 0.067 0.000 1.233 24 P CA -1.382 61.748 63.100 0.049 0.000 0.789 24 P CB -0.335 31.379 31.700 0.023 0.000 0.951 25 P HA 0.113 nan 4.420 nan 0.000 0.268 25 P C -0.783 176.538 177.300 0.036 0.000 1.204 25 P CA 0.381 63.520 63.100 0.065 0.000 0.768 25 P CB 0.300 32.024 31.700 0.040 0.000 0.842 26 Q N 1.469 121.314 119.800 0.075 0.000 2.348 26 Q HA 0.283 4.623 4.340 -0.000 0.000 0.265 26 Q C -0.255 175.590 176.000 -0.258 0.000 0.998 26 Q CA -0.461 55.313 55.803 -0.049 0.000 0.831 26 Q CB 1.019 29.835 28.738 0.130 0.000 1.251 26 Q HN 0.358 nan 8.270 nan 0.000 0.456 27 T N 2.810 117.135 114.554 -0.382 0.000 2.930 27 T HA 0.300 4.650 4.350 -0.000 0.000 0.306 27 T C -0.682 173.552 174.700 -0.776 0.000 1.045 27 T CA 0.535 62.406 62.100 -0.382 0.000 1.134 27 T CB 0.117 68.857 68.868 -0.214 0.000 0.961 27 T HN 0.234 nan 8.240 nan 0.000 0.545 28 F N 1.392 121.322 119.950 -0.035 0.000 2.588 28 F HA 0.365 4.892 4.527 -0.000 0.000 0.314 28 F C 0.183 175.945 175.800 -0.062 0.000 1.134 28 F CA -1.195 56.765 58.000 -0.067 0.000 0.961 28 F CB 1.724 40.648 39.000 -0.126 0.000 1.239 28 F HN 0.270 nan 8.300 nan 0.000 0.448 29 K N 3.338 123.806 120.400 0.114 0.000 2.258 29 K HA 0.709 5.029 4.320 -0.000 0.000 0.284 29 K C -0.765 175.830 176.600 -0.007 0.000 1.051 29 K CA -0.642 55.669 56.287 0.040 0.000 0.923 29 K CB 1.628 34.023 32.500 -0.175 0.000 1.046 29 K HN 0.478 nan 8.250 nan 0.000 0.474 30 V N -0.707 119.184 119.914 -0.039 0.000 3.114 30 V HA 0.518 4.638 4.120 -0.000 0.000 0.308 30 V C -0.534 175.316 176.094 -0.407 0.000 1.168 30 V CA -1.128 61.020 62.300 -0.253 0.000 1.015 30 V CB 1.815 33.374 31.823 -0.440 0.000 1.050 30 V HN 0.374 nan 8.190 nan 0.000 0.433 31 V N 2.065 121.627 119.914 -0.586 0.000 2.617 31 V HA 0.529 4.649 4.120 -0.000 0.000 0.298 31 V C -0.547 175.225 176.094 -0.536 0.000 1.048 31 V CA -0.188 61.829 62.300 -0.471 0.000 0.964 31 V CB 1.463 32.948 31.823 -0.563 0.000 1.004 31 V HN 0.764 nan 8.190 nan 0.000 0.466 32 F N 1.905 121.898 119.950 0.072 0.000 2.291 32 F HA 0.332 4.859 4.527 -0.000 0.000 0.368 32 F C 0.319 176.193 175.800 0.123 0.000 1.085 32 F CA -0.635 57.442 58.000 0.128 0.000 1.165 32 F CB 0.629 39.743 39.000 0.190 0.000 1.429 32 F HN 0.419 nan 8.300 nan 0.000 0.503 33 D N 1.923 122.369 120.400 0.077 0.000 2.365 33 D HA 0.055 4.695 4.640 -0.000 0.000 0.237 33 D C 1.333 177.625 176.300 -0.014 0.000 1.190 33 D CA -0.039 53.973 54.000 0.021 0.000 0.867 33 D CB 1.025 41.869 40.800 0.074 0.000 1.050 33 D HN 0.548 nan 8.370 nan 0.000 0.491 34 T N -0.035 114.408 114.554 -0.184 0.000 3.113 34 T HA 0.035 4.385 4.350 -0.000 0.000 0.263 34 T C 1.726 176.518 174.700 0.153 0.000 1.143 34 T CA 0.439 62.443 62.100 -0.160 0.000 1.090 34 T CB 0.089 68.567 68.868 -0.649 0.000 0.922 34 T HN 0.308 nan 8.240 nan 0.000 0.521 35 G N 1.082 109.955 108.800 0.122 0.000 2.777 35 G HA2 0.296 4.256 3.960 -0.000 0.000 0.211 35 G HA3 0.296 4.256 3.960 -0.000 0.000 0.211 35 G C 0.705 175.737 174.900 0.220 0.000 1.149 35 G CA 0.329 45.545 45.100 0.194 0.000 0.785 35 G HN 0.759 nan 8.290 nan 0.000 0.536 36 S N -1.822 114.012 115.700 0.223 0.000 2.841 36 S HA 0.698 5.168 4.470 -0.000 0.000 0.318 36 S C 0.315 175.023 174.600 0.180 0.000 1.127 36 S CA 0.079 58.410 58.200 0.218 0.000 0.883 36 S CB 1.976 65.378 63.200 0.336 0.000 1.271 36 S HN -0.093 nan 8.310 nan 0.000 0.567 37 S N 0.020 115.810 115.700 0.150 0.000 2.817 37 S HA 0.368 4.838 4.470 -0.000 0.000 0.262 37 S C -0.453 174.214 174.600 0.111 0.000 1.051 37 S CA -0.422 57.853 58.200 0.126 0.000 1.185 37 S CB -0.204 63.065 63.200 0.115 0.000 1.152 37 S HN 0.721 nan 8.310 nan 0.000 0.653 38 N N 0.578 119.359 118.700 0.135 0.000 2.483 38 N HA 0.636 5.376 4.740 -0.000 0.000 0.285 38 N C -1.106 174.505 175.510 0.168 0.000 1.210 38 N CA -0.550 52.582 53.050 0.137 0.000 0.931 38 N CB 1.117 39.684 38.487 0.133 0.000 1.220 38 N HN -0.127 nan 8.380 nan 0.000 0.542 39 V N 1.407 121.408 119.914 0.146 0.000 2.495 39 V HA 0.606 4.726 4.120 -0.000 0.000 0.298 39 V C -0.953 175.246 176.094 0.174 0.000 1.031 39 V CA -0.621 61.728 62.300 0.081 0.000 0.871 39 V CB 0.776 32.612 31.823 0.021 0.000 0.988 39 V HN 0.678 nan 8.190 nan 0.000 0.432 40 W N 5.192 126.470 121.300 -0.037 0.000 3.083 40 W HA 0.892 5.552 4.660 0.000 0.000 0.333 40 W C -1.690 174.722 176.519 -0.178 0.000 1.217 40 W CA -1.201 56.106 57.345 -0.064 0.000 1.170 40 W CB 1.349 30.774 29.460 -0.058 0.000 1.437 40 W HN 0.583 nan 8.180 nan 0.000 0.557 41 V N -1.911 117.947 119.914 -0.095 0.000 3.087 41 V HA 0.580 4.700 4.120 -0.000 0.000 0.306 41 V C -2.985 173.076 176.094 -0.056 0.000 1.187 41 V CA -2.888 59.145 62.300 -0.444 0.000 0.999 41 V CB 1.805 33.009 31.823 -1.032 0.000 1.049 41 V HN 0.300 nan 8.190 nan 0.000 0.431 42 P HA 0.161 nan 4.420 nan 0.000 0.262 42 P C -0.127 177.240 177.300 0.112 0.000 1.199 42 P CA 0.768 63.920 63.100 0.087 0.000 0.763 42 P CB 0.535 32.291 31.700 0.094 0.000 0.790 43 S N 2.464 118.231 115.700 0.112 0.000 2.565 43 S HA 0.151 4.621 4.470 -0.000 0.000 0.274 43 S C 1.546 176.247 174.600 0.169 0.000 1.309 43 S CA -0.042 58.264 58.200 0.176 0.000 1.043 43 S CB 0.274 63.568 63.200 0.156 0.000 0.939 43 S HN 0.442 nan 8.310 nan 0.000 0.504 44 S N 3.879 119.683 115.700 0.174 0.000 2.474 44 S HA -0.003 4.467 4.470 -0.000 0.000 0.235 44 S C 1.141 175.807 174.600 0.110 0.000 0.997 44 S CA 0.642 58.910 58.200 0.113 0.000 0.949 44 S CB -0.350 62.880 63.200 0.048 0.000 0.766 44 S HN 0.796 nan 8.310 nan 0.000 0.517 45 K N 0.435 120.928 120.400 0.155 0.000 2.487 45 K HA 0.178 4.498 4.320 -0.000 0.000 0.192 45 K C 0.494 177.174 176.600 0.133 0.000 1.027 45 K CA -0.126 56.249 56.287 0.146 0.000 1.054 45 K CB -0.240 32.384 32.500 0.207 0.000 0.824 45 K HN 0.494 nan 8.250 nan 0.000 0.510 46 c N 1.924 120.596 118.600 0.120 0.000 2.585 46 c HA 0.164 4.734 4.570 -0.000 0.000 0.406 46 c C 1.033 175.215 174.090 0.153 0.000 1.312 46 c CA -0.599 55.788 56.329 0.097 0.000 1.924 46 c CB -0.127 42.403 42.510 0.035 0.000 2.578 46 c HN 0.404 nan 8.230 nan 0.000 0.580 47 S N 4.949 120.791 115.700 0.237 0.000 2.537 47 S HA 0.148 4.618 4.470 -0.000 0.000 0.286 47 S C 1.152 175.898 174.600 0.244 0.000 1.299 47 S CA -0.181 58.158 58.200 0.232 0.000 1.067 47 S CB 0.318 63.662 63.200 0.240 0.000 0.864 47 S HN 0.835 nan 8.310 nan 0.000 0.494 48 R N 3.749 124.335 120.500 0.143 0.000 2.346 48 R HA 0.132 4.472 4.340 -0.000 0.000 0.208 48 R C 0.677 177.035 176.300 0.097 0.000 1.052 48 R CA 0.028 56.205 56.100 0.129 0.000 1.116 48 R CB -1.072 29.281 30.300 0.088 0.000 1.003 48 R HN 0.515 nan 8.270 nan 0.000 0.482 49 L N -0.720 120.536 121.223 0.055 0.000 2.567 49 L HA 0.109 4.449 4.340 -0.000 0.000 0.225 49 L C -0.117 176.681 176.870 -0.120 0.000 1.119 49 L CA 0.404 55.207 54.840 -0.062 0.000 0.871 49 L CB -0.244 41.727 42.059 -0.146 0.000 1.036 49 L HN 0.040 nan 8.230 nan 0.000 0.459 50 Y N -0.454 119.872 120.300 0.045 0.000 2.594 50 Y HA 0.152 4.702 4.550 -0.000 0.000 0.342 50 Y C 1.868 177.814 175.900 0.077 0.000 1.010 50 Y CA -0.270 57.858 58.100 0.046 0.000 1.270 50 Y CB 0.293 38.771 38.460 0.030 0.000 1.125 50 Y HN -0.046 nan 8.280 nan 0.000 0.513 51 T N 0.937 115.602 114.554 0.184 0.000 2.822 51 T HA -0.307 4.043 4.350 -0.000 0.000 0.270 51 T C 2.191 177.051 174.700 0.266 0.000 1.064 51 T CA 1.548 63.765 62.100 0.195 0.000 1.131 51 T CB -0.053 68.873 68.868 0.096 0.000 0.858 51 T HN 0.770 nan 8.240 nan 0.000 0.483 52 A N 0.648 123.612 122.820 0.240 0.000 1.948 52 A HA -0.176 4.143 4.320 -0.000 0.000 0.220 52 A C 2.646 180.432 177.584 0.338 0.000 1.177 52 A CA 1.650 53.850 52.037 0.273 0.000 0.636 52 A CB -1.312 17.793 19.000 0.174 0.000 0.815 52 A HN 0.659 nan 8.150 nan 0.000 0.449 53 c N -1.293 117.452 118.600 0.241 0.000 2.448 53 c HA 0.035 4.605 4.570 -0.000 0.000 0.280 53 c C 2.610 176.831 174.090 0.218 0.000 1.398 53 c CA 0.817 57.267 56.329 0.201 0.000 1.774 53 c CB -1.072 41.527 42.510 0.149 0.000 1.888 53 c HN 0.477 nan 8.230 nan 0.000 0.519 54 V N -1.385 118.677 119.914 0.247 0.000 2.719 54 V HA -0.113 4.007 4.120 -0.000 0.000 0.252 54 V C 1.359 177.501 176.094 0.080 0.000 1.065 54 V CA 1.503 63.903 62.300 0.166 0.000 1.086 54 V CB -0.684 31.261 31.823 0.203 0.000 0.700 54 V HN 0.525 nan 8.190 nan 0.000 0.467 55 Y N -0.814 119.532 120.300 0.077 0.000 2.532 55 Y HA 0.384 4.934 4.550 -0.000 0.000 0.283 55 Y C 0.645 176.379 175.900 -0.277 0.000 1.181 55 Y CA -0.600 57.464 58.100 -0.060 0.000 1.256 55 Y CB -0.285 38.131 38.460 -0.074 0.000 1.112 55 Y HN 0.391 nan 8.280 nan 0.000 0.521 56 H N -1.999 117.121 119.070 0.082 0.000 2.949 56 H HA 0.414 4.970 4.556 -0.000 0.000 0.356 56 H C -0.733 174.626 175.328 0.053 0.000 1.212 56 H CA -1.482 54.593 56.048 0.045 0.000 1.136 56 H CB 1.085 30.874 29.762 0.044 0.000 1.869 56 H HN -0.289 nan 8.280 nan 0.000 0.556 57 K N 1.290 121.818 120.400 0.213 0.000 2.298 57 K HA 0.332 4.652 4.320 -0.000 0.000 0.280 57 K C -1.323 175.523 176.600 0.411 0.000 1.032 57 K CA -0.072 56.327 56.287 0.187 0.000 0.958 57 K CB 0.152 32.675 32.500 0.038 0.000 0.978 57 K HN 0.439 nan 8.250 nan 0.000 0.472 58 L N 5.031 126.447 121.223 0.322 0.000 2.346 58 L HA 0.476 4.816 4.340 -0.000 0.000 0.276 58 L C -0.392 176.767 176.870 0.482 0.000 1.006 58 L CA -1.182 53.875 54.840 0.361 0.000 0.817 58 L CB 1.207 43.379 42.059 0.190 0.000 1.272 58 L HN 0.586 nan 8.230 nan 0.000 0.421 59 F N 2.795 122.982 119.950 0.395 0.000 2.420 59 F HA 0.321 4.848 4.527 -0.000 0.000 0.352 59 F C 0.005 175.921 175.800 0.193 0.000 1.108 59 F CA -0.090 58.139 58.000 0.381 0.000 1.162 59 F CB 0.810 39.927 39.000 0.194 0.000 1.118 59 F HN 0.407 nan 8.300 nan 0.000 0.510 60 D N 4.292 124.293 120.400 -0.665 0.000 2.278 60 D HA 0.420 5.059 4.640 -0.000 0.000 0.245 60 D C 0.190 175.886 176.300 -1.008 0.000 1.052 60 D CA -0.177 53.485 54.000 -0.563 0.000 0.834 60 D CB 2.179 42.806 40.800 -0.289 0.000 1.194 60 D HN 0.701 nan 8.370 nan 0.000 0.481 61 A N 2.047 124.440 122.820 -0.712 0.000 2.081 61 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 61 A C 1.604 178.891 177.584 -0.495 0.000 1.158 61 A CA 0.747 52.306 52.037 -0.797 0.000 0.724 61 A CB -0.154 18.127 19.000 -1.198 0.000 0.826 61 A HN 0.505 nan 8.150 nan 0.000 0.463 62 S N -0.648 114.863 115.700 -0.315 0.000 2.720 62 S HA 0.025 4.495 4.470 -0.000 0.000 0.222 62 S C 0.261 174.783 174.600 -0.130 0.000 0.958 62 S CA 0.764 58.863 58.200 -0.168 0.000 0.943 62 S CB -0.104 63.029 63.200 -0.113 0.000 0.779 62 S HN 0.411 nan 8.310 nan 0.000 0.526 63 D N 0.612 120.907 120.400 -0.175 0.000 2.500 63 D HA 0.209 4.849 4.640 -0.000 0.000 0.218 63 D C -0.186 176.082 176.300 -0.053 0.000 1.140 63 D CA 0.109 54.043 54.000 -0.110 0.000 0.830 63 D CB 0.974 41.693 40.800 -0.134 0.000 1.055 63 D HN 0.383 nan 8.370 nan 0.000 0.512 64 S N 0.211 115.887 115.700 -0.039 0.000 2.433 64 S HA 0.275 4.745 4.470 -0.000 0.000 0.310 64 S C 1.216 175.908 174.600 0.154 0.000 1.097 64 S CA -0.446 57.818 58.200 0.107 0.000 1.103 64 S CB 1.090 64.449 63.200 0.264 0.000 0.992 64 S HN 0.040 nan 8.310 nan 0.000 0.469 65 S N 2.932 118.715 115.700 0.138 0.000 2.528 65 S HA -0.018 4.452 4.470 -0.000 0.000 0.219 65 S C 1.244 175.945 174.600 0.168 0.000 0.985 65 S CA 0.521 58.802 58.200 0.135 0.000 0.914 65 S CB -0.269 62.985 63.200 0.090 0.000 0.776 65 S HN 0.809 nan 8.310 nan 0.000 0.526 66 S N 0.062 115.881 115.700 0.197 0.000 2.622 66 S HA 0.283 4.753 4.470 -0.000 0.000 0.236 66 S C -0.139 174.621 174.600 0.267 0.000 0.956 66 S CA -0.913 57.401 58.200 0.190 0.000 0.971 66 S CB -0.876 62.420 63.200 0.160 0.000 0.782 66 S HN 0.602 nan 8.310 nan 0.000 0.468 67 Y N 2.332 122.739 120.300 0.179 0.000 2.301 67 Y HA 0.565 5.115 4.550 -0.000 0.000 0.325 67 Y C -0.337 175.666 175.900 0.171 0.000 1.203 67 Y CA -0.523 57.713 58.100 0.227 0.000 1.255 67 Y CB 0.672 39.300 38.460 0.280 0.000 1.232 67 Y HN -0.075 nan 8.280 nan 0.000 0.501 68 K N 5.870 125.909 120.400 -0.601 0.000 2.640 68 K HA 0.098 4.418 4.320 -0.000 0.000 0.245 68 K C -1.093 175.049 176.600 -0.764 0.000 0.962 68 K CA -0.632 55.348 56.287 -0.512 0.000 0.896 68 K CB 0.783 33.165 32.500 -0.196 0.000 1.147 68 K HN 0.873 nan 8.250 nan 0.000 0.445 69 H N 3.086 121.704 119.070 -0.754 0.000 2.790 69 H HA 0.108 4.663 4.556 -0.000 0.000 0.358 69 H C -0.372 174.869 175.328 -0.146 0.000 1.103 69 H CA 1.208 57.042 56.048 -0.356 0.000 1.426 69 H CB 1.025 30.776 29.762 -0.019 0.000 1.424 69 H HN 0.679 nan 8.280 nan 0.000 0.599 70 N N 2.026 120.226 118.700 -0.833 0.000 2.575 70 N HA -0.020 4.720 4.740 -0.000 0.000 0.258 70 N C 1.157 176.291 175.510 -0.626 0.000 1.019 70 N CA 0.914 53.628 53.050 -0.561 0.000 0.909 70 N CB 0.200 38.522 38.487 -0.275 0.000 1.728 70 N HN 0.856 nan 8.380 nan 0.000 0.604 71 G N 1.030 109.612 108.800 -0.365 0.000 2.189 71 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.267 71 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.267 71 G C 0.086 175.007 174.900 0.035 0.000 0.975 71 G CA 1.122 46.180 45.100 -0.070 0.000 0.644 71 G HN 0.477 nan 8.290 nan 0.000 0.537 72 T N 1.500 116.053 114.554 -0.002 0.000 2.930 72 T HA 0.390 4.740 4.350 -0.000 0.000 0.306 72 T C 0.485 175.218 174.700 0.055 0.000 1.045 72 T CA 0.304 62.409 62.100 0.009 0.000 1.134 72 T CB 0.880 69.734 68.868 -0.023 0.000 0.961 72 T HN 0.416 nan 8.240 nan 0.000 0.545 73 E N 2.236 122.462 120.200 0.044 0.000 2.249 73 E HA 0.563 4.913 4.350 -0.000 0.000 0.280 73 E C -0.205 176.396 176.600 0.001 0.000 1.016 73 E CA -0.564 55.866 56.400 0.051 0.000 0.830 73 E CB 1.133 30.859 29.700 0.043 0.000 1.081 73 E HN 0.486 nan 8.360 nan 0.000 0.395 74 L N -0.990 120.220 121.223 -0.023 0.000 2.409 74 L HA 0.756 5.096 4.340 -0.000 0.000 0.255 74 L C -0.884 175.933 176.870 -0.089 0.000 1.027 74 L CA -0.720 54.087 54.840 -0.055 0.000 0.834 74 L CB 2.567 44.588 42.059 -0.063 0.000 1.426 74 L HN 0.257 nan 8.230 nan 0.000 0.411 75 T N 2.686 117.178 114.554 -0.102 0.000 2.879 75 T HA 0.633 4.983 4.350 -0.000 0.000 0.290 75 T C -1.079 173.517 174.700 -0.174 0.000 0.993 75 T CA -0.336 61.681 62.100 -0.138 0.000 0.975 75 T CB 1.561 70.368 68.868 -0.102 0.000 0.981 75 T HN 0.332 nan 8.240 nan 0.000 0.439 76 L N 3.913 124.985 121.223 -0.251 0.000 2.276 76 L HA 0.495 4.835 4.340 -0.000 0.000 0.286 76 L C 0.421 177.062 176.870 -0.381 0.000 1.024 76 L CA -0.345 54.284 54.840 -0.352 0.000 0.826 76 L CB 0.814 42.636 42.059 -0.395 0.000 1.211 76 L HN 0.451 nan 8.230 nan 0.000 0.422 77 R N 3.958 124.242 120.500 -0.359 0.000 2.229 77 R HA 0.484 4.824 4.340 -0.000 0.000 0.332 77 R C -1.105 175.015 176.300 -0.299 0.000 0.989 77 R CA -0.523 55.446 56.100 -0.218 0.000 0.842 77 R CB 1.055 31.291 30.300 -0.106 0.000 1.119 77 R HN 0.361 nan 8.270 nan 0.000 0.456 78 Y N -0.213 120.132 120.300 0.075 0.000 2.534 78 Y HA 0.055 4.605 4.550 -0.000 0.000 0.329 78 Y C 1.910 177.862 175.900 0.087 0.000 1.154 78 Y CA -0.356 57.806 58.100 0.104 0.000 1.192 78 Y CB 1.601 40.155 38.460 0.157 0.000 1.275 78 Y HN 0.625 nan 8.280 nan 0.000 0.491 79 S N -1.178 114.680 115.700 0.263 0.000 2.370 79 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 79 S C 1.454 176.146 174.600 0.153 0.000 1.033 79 S CA 1.878 60.181 58.200 0.172 0.000 1.011 79 S CB -0.995 62.303 63.200 0.162 0.000 0.852 79 S HN 0.859 nan 8.310 nan 0.000 0.457 80 T N -2.457 112.193 114.554 0.160 0.000 3.060 80 T HA 0.583 4.933 4.350 -0.000 0.000 0.249 80 T C 0.684 175.410 174.700 0.044 0.000 1.079 80 T CA 0.154 62.305 62.100 0.085 0.000 1.013 80 T CB 0.330 69.228 68.868 0.051 0.000 0.975 80 T HN 0.868 nan 8.240 nan 0.000 0.518 81 G N -0.251 108.634 108.800 0.141 0.000 2.387 81 G HA2 0.480 4.440 3.960 -0.000 0.000 0.294 81 G HA3 0.480 4.440 3.960 -0.000 0.000 0.294 81 G C -1.420 173.699 174.900 0.365 0.000 1.509 81 G CA -0.743 44.461 45.100 0.174 0.000 0.806 81 G HN 0.159 nan 8.290 nan 0.000 0.546 82 T N -0.368 114.379 114.554 0.321 0.000 2.908 82 T HA 0.827 5.177 4.350 -0.000 0.000 0.290 82 T C -0.015 174.715 174.700 0.050 0.000 1.034 82 T CA -0.229 61.985 62.100 0.190 0.000 1.010 82 T CB 1.710 70.613 68.868 0.058 0.000 1.068 82 T HN 1.709 nan 8.240 nan 0.000 0.481 83 V N -1.169 118.623 119.914 -0.203 0.000 3.130 83 V HA 1.011 5.131 4.120 -0.000 0.000 0.310 83 V C -0.668 175.172 176.094 -0.423 0.000 1.158 83 V CA -0.701 61.279 62.300 -0.534 0.000 1.029 83 V CB 1.944 33.088 31.823 -1.133 0.000 1.057 83 V HN 0.906 nan 8.190 nan 0.000 0.436 84 S N 0.305 115.757 115.700 -0.412 0.000 2.607 84 S HA 1.018 5.488 4.470 -0.000 0.000 0.273 84 S C -0.227 174.235 174.600 -0.230 0.000 1.148 84 S CA 0.459 58.498 58.200 -0.267 0.000 0.833 84 S CB 1.510 64.612 63.200 -0.164 0.000 1.130 84 S HN 2.550 nan 8.310 nan 0.000 0.470 85 G N 1.227 109.951 108.800 -0.128 0.000 2.441 85 G HA2 0.453 4.413 3.960 -0.000 0.000 0.225 85 G HA3 0.453 4.413 3.960 -0.000 0.000 0.225 85 G C -1.752 173.186 174.900 0.063 0.000 1.200 85 G CA 0.004 45.084 45.100 -0.034 0.000 0.947 85 G HN 1.397 nan 8.290 nan 0.000 0.484 86 F N -0.650 119.261 119.950 -0.065 0.000 2.620 86 F HA 0.892 5.419 4.527 -0.000 0.000 0.320 86 F C -0.675 175.057 175.800 -0.114 0.000 1.069 86 F CA -1.601 56.354 58.000 -0.075 0.000 0.953 86 F CB 1.099 40.068 39.000 -0.052 0.000 1.322 86 F HN 0.460 nan 8.300 nan 0.000 0.479 87 L N 1.870 123.029 121.223 -0.107 0.000 2.399 87 L HA 0.662 5.002 4.340 -0.000 0.000 0.266 87 L C -0.100 176.586 176.870 -0.306 0.000 1.114 87 L CA -0.307 54.367 54.840 -0.278 0.000 0.804 87 L CB 1.534 43.492 42.059 -0.167 0.000 1.146 87 L HN 0.829 nan 8.230 nan 0.000 0.451 88 S N 0.679 116.029 115.700 -0.583 0.000 2.570 88 S HA 0.393 4.863 4.470 -0.000 0.000 0.270 88 S C -1.432 172.776 174.600 -0.653 0.000 1.149 88 S CA -0.690 57.182 58.200 -0.547 0.000 0.837 88 S CB 2.417 65.324 63.200 -0.489 0.000 1.124 88 S HN 0.569 nan 8.310 nan 0.000 0.465 89 Q N 1.114 120.709 119.800 -0.342 0.000 2.377 89 Q HA 0.673 5.013 4.340 -0.000 0.000 0.271 89 Q C -2.063 174.003 176.000 0.109 0.000 1.077 89 Q CA -0.467 55.268 55.803 -0.115 0.000 0.820 89 Q CB 1.876 30.550 28.738 -0.106 0.000 1.347 89 Q HN 0.705 nan 8.270 nan 0.000 0.444 90 D N 1.350 121.900 120.400 0.249 0.000 2.798 90 D HA 0.168 4.808 4.640 -0.000 0.000 0.265 90 D C -0.997 175.409 176.300 0.176 0.000 1.223 90 D CA -0.525 53.643 54.000 0.280 0.000 0.743 90 D CB 0.990 42.073 40.800 0.472 0.000 1.276 90 D HN 0.676 nan 8.370 nan 0.000 0.421 91 I N -0.554 120.097 120.570 0.134 0.000 2.720 91 I HA 0.541 4.711 4.170 -0.000 0.000 0.287 91 I C -0.437 175.700 176.117 0.034 0.000 1.090 91 I CA -0.219 61.128 61.300 0.078 0.000 1.384 91 I CB 0.654 38.699 38.000 0.074 0.000 1.420 91 I HN 0.278 nan 8.210 nan 0.000 0.575 92 I N 3.836 124.413 120.570 0.011 0.000 2.619 92 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 92 I C -0.637 175.486 176.117 0.010 0.000 1.100 92 I CA -0.474 60.811 61.300 -0.025 0.000 1.043 92 I CB 2.480 40.441 38.000 -0.067 0.000 1.239 92 I HN 0.635 nan 8.210 nan 0.000 0.420 93 T N 5.125 119.691 114.554 0.019 0.000 2.770 93 T HA 0.540 4.890 4.350 -0.000 0.000 0.283 93 T C -0.444 174.284 174.700 0.047 0.000 0.988 93 T CA -0.529 61.590 62.100 0.033 0.000 0.957 93 T CB 1.592 70.481 68.868 0.035 0.000 0.930 93 T HN 0.207 nan 8.240 nan 0.000 0.443 94 V N 2.242 122.185 119.914 0.049 0.000 2.409 94 V HA 0.612 4.732 4.120 -0.000 0.000 0.290 94 V C 0.993 177.100 176.094 0.022 0.000 1.017 94 V CA -0.873 61.465 62.300 0.063 0.000 0.841 94 V CB 1.040 32.913 31.823 0.083 0.000 1.003 94 V HN 1.187 nan 8.190 nan 0.000 0.426 95 G N 3.433 112.240 108.800 0.013 0.000 2.421 95 G HA2 0.070 4.030 3.960 -0.000 0.000 0.300 95 G HA3 0.070 4.030 3.960 -0.000 0.000 0.300 95 G C 1.269 176.172 174.900 0.005 0.000 0.974 95 G CA 1.115 46.211 45.100 -0.007 0.000 1.062 95 G HN 2.296 nan 8.290 nan 0.000 0.514 96 G N -1.555 107.254 108.800 0.016 0.000 2.268 96 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.240 96 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.240 96 G C 0.571 175.483 174.900 0.020 0.000 1.010 96 G CA 0.345 45.456 45.100 0.017 0.000 0.618 96 G HN 1.187 nan 8.290 nan 0.000 0.516 97 I N 1.581 122.163 120.570 0.021 0.000 2.612 97 I HA 0.525 4.695 4.170 -0.000 0.000 0.295 97 I C 0.111 176.243 176.117 0.025 0.000 1.011 97 I CA -0.207 61.107 61.300 0.023 0.000 1.326 97 I CB 1.709 39.726 38.000 0.027 0.000 1.427 97 I HN 0.043 nan 8.210 nan 0.000 0.537 98 T N 4.691 119.258 114.554 0.023 0.000 2.890 98 T HA 0.519 4.869 4.350 -0.000 0.000 0.295 98 T C -0.670 174.043 174.700 0.022 0.000 0.993 98 T CA -0.545 61.570 62.100 0.025 0.000 0.979 98 T CB 1.366 70.250 68.868 0.026 0.000 0.967 98 T HN 0.418 nan 8.240 nan 0.000 0.441 99 V N 0.666 120.594 119.914 0.024 0.000 2.789 99 V HA 0.732 4.851 4.120 -0.000 0.000 0.311 99 V C -0.007 176.105 176.094 0.030 0.000 1.073 99 V CA -0.894 61.419 62.300 0.021 0.000 0.921 99 V CB 1.776 33.609 31.823 0.017 0.000 1.009 99 V HN 0.703 nan 8.190 nan 0.000 0.426 100 T N 4.085 118.658 114.554 0.032 0.000 2.814 100 T HA 0.514 4.864 4.350 -0.000 0.000 0.297 100 T C -0.301 174.428 174.700 0.049 0.000 0.956 100 T CA 0.325 62.453 62.100 0.046 0.000 1.123 100 T CB 0.946 69.837 68.868 0.038 0.000 0.902 100 T HN 0.948 nan 8.240 nan 0.000 0.528 101 Q N 2.375 122.222 119.800 0.080 0.000 2.451 101 Q HA 0.550 4.890 4.340 -0.000 0.000 0.281 101 Q C -1.267 174.812 176.000 0.131 0.000 1.099 101 Q CA -0.795 55.064 55.803 0.094 0.000 0.806 101 Q CB 1.414 30.207 28.738 0.093 0.000 1.419 101 Q HN 0.412 nan 8.270 nan 0.000 0.427 102 M N 4.169 123.811 119.600 0.070 0.000 2.061 102 M HA 0.373 4.853 4.480 -0.000 0.000 0.346 102 M C -1.361 174.951 176.300 0.020 0.000 1.112 102 M CA -0.292 54.993 55.300 -0.026 0.000 1.021 102 M CB -0.168 32.401 32.600 -0.052 0.000 1.530 102 M HN 0.649 nan 8.290 nan 0.000 0.437 103 F N 0.273 120.153 119.950 -0.117 0.000 2.598 103 F HA 0.908 5.435 4.527 -0.000 0.000 0.327 103 F C 0.423 176.129 175.800 -0.156 0.000 1.057 103 F CA -1.482 56.438 58.000 -0.133 0.000 0.957 103 F CB 0.799 39.676 39.000 -0.206 0.000 1.278 103 F HN 0.509 nan 8.300 nan 0.000 0.484 104 G N 0.881 109.715 108.800 0.058 0.000 2.338 104 G HA2 0.305 4.265 3.960 -0.000 0.000 0.295 104 G HA3 0.305 4.265 3.960 -0.000 0.000 0.295 104 G C -0.996 173.861 174.900 -0.072 0.000 1.132 104 G CA -0.512 44.542 45.100 -0.076 0.000 0.922 104 G HN 0.787 nan 8.290 nan 0.000 0.427 105 E N 2.404 122.330 120.200 -0.456 0.000 1.941 105 E HA 0.209 4.559 4.350 -0.000 0.000 0.275 105 E C 0.104 176.516 176.600 -0.313 0.000 1.113 105 E CA -0.366 55.790 56.400 -0.408 0.000 0.878 105 E CB 0.849 29.993 29.700 -0.927 0.000 1.070 105 E HN 0.224 nan 8.360 nan 0.000 0.399 106 V N 3.479 123.341 119.914 -0.086 0.000 2.637 106 V HA 0.007 4.127 4.120 -0.000 0.000 0.296 106 V C 1.288 177.311 176.094 -0.119 0.000 1.046 106 V CA 0.907 63.115 62.300 -0.152 0.000 1.066 106 V CB 1.311 32.988 31.823 -0.244 0.000 0.968 106 V HN 0.855 nan 8.190 nan 0.000 0.483 107 T N 0.141 114.604 114.554 -0.153 0.000 3.058 107 T HA 0.310 4.660 4.350 -0.000 0.000 0.278 107 T C 0.163 174.632 174.700 -0.385 0.000 0.974 107 T CA -0.267 61.758 62.100 -0.125 0.000 0.893 107 T CB 0.126 69.031 68.868 0.061 0.000 1.138 107 T HN 0.646 nan 8.240 nan 0.000 0.529 108 E N 1.677 121.553 120.200 -0.539 0.000 2.402 108 E HA 0.396 4.746 4.350 -0.000 0.000 0.244 108 E C -1.398 174.734 176.600 -0.780 0.000 0.945 108 E CA -0.219 55.652 56.400 -0.882 0.000 0.774 108 E CB 1.813 31.329 29.700 -0.307 0.000 1.296 108 E HN 0.353 nan 8.360 nan 0.000 0.414 109 M N 4.634 123.651 119.600 -0.972 0.000 1.987 109 M HA 0.316 4.796 4.480 -0.000 0.000 0.298 109 M C -2.696 173.518 176.300 -0.143 0.000 0.892 109 M CA -1.955 52.985 55.300 -0.600 0.000 0.885 109 M CB 1.268 33.513 32.600 -0.592 0.000 1.469 109 M HN 0.050 nan 8.290 nan 0.000 0.389 110 P HA -0.016 nan 4.420 nan 0.000 0.263 110 P C 0.271 177.749 177.300 0.297 0.000 1.175 110 P CA 0.484 63.752 63.100 0.281 0.000 0.761 110 P CB 0.630 32.479 31.700 0.248 0.000 0.794 111 A N 4.907 127.854 122.820 0.211 0.000 1.848 111 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 111 A C 1.061 178.701 177.584 0.093 0.000 1.220 111 A CA 1.391 53.508 52.037 0.134 0.000 0.645 111 A CB -1.243 17.798 19.000 0.068 0.000 0.842 111 A HN 0.523 nan 8.150 nan 0.000 0.451 112 L N 1.086 122.337 121.223 0.046 0.000 2.361 112 L HA 0.242 4.582 4.340 -0.000 0.000 0.278 112 L C -1.068 175.792 176.870 -0.018 0.000 1.113 112 L CA -1.136 53.688 54.840 -0.026 0.000 0.849 112 L CB 1.020 43.058 42.059 -0.035 0.000 1.155 112 L HN 0.278 nan 8.230 nan 0.000 0.452 113 P HA -0.018 nan 4.420 nan 0.000 0.238 113 P C 1.484 178.575 177.300 -0.349 0.000 1.183 113 P CA 0.583 63.497 63.100 -0.310 0.000 0.813 113 P CB 0.203 31.648 31.700 -0.425 0.000 0.944 114 F N -0.399 119.518 119.950 -0.054 0.000 2.411 114 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 114 F C 2.284 178.065 175.800 -0.031 0.000 1.077 114 F CA 0.807 58.744 58.000 -0.104 0.000 1.439 114 F CB -0.945 37.956 39.000 -0.164 0.000 1.085 114 F HN -0.140 nan 8.300 nan 0.000 0.564 115 M N -0.507 119.144 119.600 0.085 0.000 2.557 115 M HA 0.010 4.490 4.480 -0.000 0.000 0.259 115 M C 1.358 177.661 176.300 0.006 0.000 1.086 115 M CA 1.156 56.485 55.300 0.048 0.000 1.096 115 M CB -0.769 31.803 32.600 -0.046 0.000 1.424 115 M HN 0.189 nan 8.290 nan 0.000 0.488 116 L N -0.882 120.333 121.223 -0.014 0.000 2.769 116 L HA 0.325 4.665 4.340 -0.000 0.000 0.240 116 L C 0.572 177.453 176.870 0.018 0.000 1.163 116 L CA -0.520 54.318 54.840 -0.003 0.000 0.962 116 L CB -0.259 41.788 42.059 -0.020 0.000 1.258 116 L HN -0.024 nan 8.230 nan 0.000 0.513 117 A N 0.260 123.074 122.820 -0.009 0.000 2.302 117 A HA 0.213 4.533 4.320 -0.000 0.000 0.295 117 A C 1.116 178.659 177.584 -0.068 0.000 1.235 117 A CA -0.298 51.662 52.037 -0.128 0.000 0.876 117 A CB 0.484 19.212 19.000 -0.453 0.000 1.133 117 A HN 0.169 nan 8.150 nan 0.000 0.533 118 E N 1.578 121.737 120.200 -0.068 0.000 2.274 118 E HA -0.027 4.323 4.350 -0.000 0.000 0.194 118 E C 0.071 176.473 176.600 -0.330 0.000 0.996 118 E CA 0.687 56.935 56.400 -0.253 0.000 0.840 118 E CB -0.019 29.471 29.700 -0.349 0.000 0.772 118 E HN 0.767 nan 8.360 nan 0.000 0.491 119 F N -1.015 118.685 119.950 -0.417 0.000 2.461 119 F HA 0.404 4.931 4.527 -0.000 0.000 0.332 119 F C 0.962 176.719 175.800 -0.071 0.000 1.073 119 F CA -1.031 56.656 58.000 -0.521 0.000 1.017 119 F CB 0.412 39.028 39.000 -0.641 0.000 1.301 119 F HN -0.358 nan 8.300 nan 0.000 0.492 120 D N 0.049 120.407 120.400 -0.070 0.000 2.584 120 D HA 0.222 4.862 4.640 -0.000 0.000 0.254 120 D C 0.852 176.843 176.300 -0.516 0.000 1.085 120 D CA 0.899 54.813 54.000 -0.143 0.000 0.971 120 D CB -0.206 40.649 40.800 0.092 0.000 1.103 120 D HN 0.692 nan 8.370 nan 0.000 0.453 121 G N 0.113 108.564 108.800 -0.582 0.000 3.107 121 G HA2 0.547 4.507 3.960 -0.000 0.000 0.232 121 G HA3 0.547 4.507 3.960 -0.000 0.000 0.232 121 G C -1.073 173.270 174.900 -0.927 0.000 1.339 121 G CA -0.275 43.966 45.100 -1.431 0.000 1.033 121 G HN 0.045 nan 8.290 nan 0.000 0.567 122 V N -0.717 118.466 119.914 -1.219 0.000 2.841 122 V HA 0.495 4.615 4.120 -0.000 0.000 0.310 122 V C -0.743 175.123 176.094 -0.380 0.000 1.090 122 V CA -0.636 61.341 62.300 -0.537 0.000 0.930 122 V CB 2.054 33.826 31.823 -0.085 0.000 1.014 122 V HN 0.501 nan 8.190 nan 0.000 0.425 123 V N 2.909 122.624 119.914 -0.332 0.000 2.293 123 V HA 0.543 4.663 4.120 -0.000 0.000 0.275 123 V C 0.890 176.958 176.094 -0.043 0.000 1.021 123 V CA -0.404 61.773 62.300 -0.205 0.000 0.815 123 V CB 1.287 32.922 31.823 -0.314 0.000 1.025 123 V HN 1.023 nan 8.190 nan 0.000 0.448 124 G N 4.697 113.526 108.800 0.048 0.000 2.340 124 G HA2 0.316 4.276 3.960 -0.000 0.000 0.245 124 G HA3 0.316 4.276 3.960 -0.000 0.000 0.245 124 G C 0.545 175.477 174.900 0.054 0.000 1.294 124 G CA -0.258 44.899 45.100 0.094 0.000 0.896 124 G HN 0.520 nan 8.290 nan 0.000 0.522 125 M N 2.277 121.899 119.600 0.038 0.000 2.313 125 M HA 0.193 4.673 4.480 -0.000 0.000 0.273 125 M C 1.403 177.801 176.300 0.164 0.000 1.049 125 M CA -0.632 54.628 55.300 -0.066 0.000 1.004 125 M CB 0.284 32.694 32.600 -0.317 0.000 1.461 125 M HN 0.544 nan 8.290 nan 0.000 0.514 126 G N 0.092 109.023 108.800 0.218 0.000 2.651 126 G HA2 0.376 4.336 3.960 -0.000 0.000 0.260 126 G HA3 0.376 4.336 3.960 -0.000 0.000 0.260 126 G C -0.531 174.410 174.900 0.069 0.000 1.216 126 G CA -0.487 44.765 45.100 0.253 0.000 0.913 126 G HN 0.113 nan 8.290 nan 0.000 0.535 127 F N -0.739 119.199 119.950 -0.020 0.000 2.444 127 F HA 0.192 4.719 4.527 -0.000 0.000 0.331 127 F C 1.777 177.583 175.800 0.009 0.000 1.167 127 F CA -0.476 57.505 58.000 -0.032 0.000 1.262 127 F CB 0.876 39.789 39.000 -0.145 0.000 1.196 127 F HN 0.325 nan 8.300 nan 0.000 0.583 128 I N 0.653 121.339 120.570 0.192 0.000 2.700 128 I HA -0.221 3.949 4.170 -0.000 0.000 0.261 128 I C 1.620 177.794 176.117 0.094 0.000 1.219 128 I CA 1.211 62.580 61.300 0.114 0.000 1.463 128 I CB -0.135 37.916 38.000 0.085 0.000 1.092 128 I HN 0.648 nan 8.210 nan 0.000 0.452 129 E N 0.563 120.828 120.200 0.108 0.000 2.267 129 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 129 E C 1.772 178.396 176.600 0.040 0.000 0.998 129 E CA 0.993 57.420 56.400 0.045 0.000 0.830 129 E CB -0.001 29.692 29.700 -0.011 0.000 0.751 129 E HN 0.566 nan 8.360 nan 0.000 0.491 130 Q N -0.809 119.035 119.800 0.073 0.000 2.281 130 Q HA 0.290 4.630 4.340 -0.000 0.000 0.215 130 Q C 0.040 176.071 176.000 0.051 0.000 0.867 130 Q CA 0.166 56.005 55.803 0.060 0.000 0.940 130 Q CB 0.793 29.587 28.738 0.092 0.000 1.111 130 Q HN 0.146 nan 8.270 nan 0.000 0.513 131 A N 2.058 124.913 122.820 0.058 0.000 2.524 131 A HA 0.150 4.470 4.320 -0.000 0.000 0.250 131 A C 0.314 177.910 177.584 0.019 0.000 1.078 131 A CA -0.039 52.025 52.037 0.045 0.000 0.761 131 A CB -0.032 18.998 19.000 0.050 0.000 1.012 131 A HN 0.131 nan 8.150 nan 0.000 0.500 132 I N 2.155 122.728 120.570 0.005 0.000 2.529 132 I HA 0.315 4.485 4.170 -0.000 0.000 0.284 132 I C 1.495 177.604 176.117 -0.014 0.000 1.082 132 I CA 1.530 62.820 61.300 -0.016 0.000 1.406 132 I CB 0.091 38.066 38.000 -0.042 0.000 1.405 132 I HN 1.100 nan 8.210 nan 0.000 0.548 133 G N 6.024 114.814 108.800 -0.017 0.000 2.148 133 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.254 133 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.254 133 G C 0.866 175.759 174.900 -0.011 0.000 0.981 133 G CA 0.336 45.425 45.100 -0.018 0.000 0.670 133 G HN 0.751 nan 8.290 nan 0.000 0.528 134 R N -2.532 117.967 120.500 -0.003 0.000 3.741 134 R HA -0.196 4.144 4.340 -0.000 0.000 0.292 134 R C 0.604 176.907 176.300 0.005 0.000 1.176 134 R CA 0.852 56.954 56.100 0.004 0.000 0.794 134 R CB -2.330 27.970 30.300 0.000 0.000 1.213 134 R HN 0.658 nan 8.270 nan 0.000 0.494 135 V N 2.074 121.990 119.914 0.004 0.000 2.479 135 V HA -0.006 4.114 4.120 -0.000 0.000 0.281 135 V C 1.237 177.342 176.094 0.018 0.000 1.031 135 V CA 0.436 62.737 62.300 0.003 0.000 1.038 135 V CB 1.279 33.101 31.823 -0.001 0.000 0.981 135 V HN 0.176 nan 8.190 nan 0.000 0.478 136 T N 9.017 123.581 114.554 0.016 0.000 2.891 136 T HA 0.067 4.417 4.350 -0.000 0.000 0.296 136 T C -2.029 172.692 174.700 0.036 0.000 1.025 136 T CA -0.264 61.850 62.100 0.024 0.000 1.149 136 T CB 0.278 69.155 68.868 0.015 0.000 1.007 136 T HN 0.521 nan 8.240 nan 0.000 0.528 137 P HA 0.255 nan 4.420 nan 0.000 0.274 137 P C 1.152 178.487 177.300 0.058 0.000 1.260 137 P CA -0.612 62.525 63.100 0.063 0.000 0.793 137 P CB 0.636 32.382 31.700 0.077 0.000 1.048 138 I N -0.103 120.510 120.570 0.071 0.000 2.235 138 I HA -0.118 4.052 4.170 -0.000 0.000 0.241 138 I C 1.883 178.054 176.117 0.089 0.000 1.085 138 I CA 0.906 62.247 61.300 0.069 0.000 1.378 138 I CB -0.208 37.834 38.000 0.070 0.000 1.076 138 I HN 0.176 nan 8.210 nan 0.000 0.415 139 F N 1.660 121.578 119.950 -0.053 0.000 2.449 139 F HA -0.268 4.259 4.527 -0.000 0.000 0.299 139 F C 1.702 177.499 175.800 -0.005 0.000 1.092 139 F CA 1.342 59.308 58.000 -0.057 0.000 1.446 139 F CB -0.071 38.851 39.000 -0.129 0.000 1.084 139 F HN 0.226 nan 8.300 nan 0.000 0.567 140 D N -0.170 120.212 120.400 -0.030 0.000 2.149 140 D HA -0.123 4.517 4.640 -0.000 0.000 0.206 140 D C 1.775 178.010 176.300 -0.108 0.000 0.967 140 D CA 1.201 55.150 54.000 -0.084 0.000 0.848 140 D CB -0.565 40.234 40.800 -0.002 0.000 0.998 140 D HN 0.365 nan 8.370 nan 0.000 0.474 141 N N 0.244 118.911 118.700 -0.055 0.000 2.205 141 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 141 N C 1.789 177.253 175.510 -0.076 0.000 1.015 141 N CA 0.489 53.513 53.050 -0.044 0.000 0.862 141 N CB 0.076 38.559 38.487 -0.008 0.000 0.986 141 N HN 0.158 nan 8.380 nan 0.000 0.429 142 I N 0.618 121.114 120.570 -0.122 0.000 2.439 142 I HA -0.153 4.017 4.170 -0.000 0.000 0.251 142 I C 1.756 177.746 176.117 -0.211 0.000 1.139 142 I CA 0.821 62.036 61.300 -0.142 0.000 1.438 142 I CB -0.034 37.890 38.000 -0.125 0.000 1.085 142 I HN 0.141 nan 8.210 nan 0.000 0.427 143 I N 0.007 120.383 120.570 -0.324 0.000 2.676 143 I HA -0.172 3.998 4.170 -0.000 0.000 0.259 143 I C 2.142 178.178 176.117 -0.136 0.000 1.194 143 I CA 0.777 61.912 61.300 -0.275 0.000 1.473 143 I CB -0.152 37.651 38.000 -0.329 0.000 1.096 143 I HN 0.083 nan 8.210 nan 0.000 0.443 144 S N 0.273 115.909 115.700 -0.107 0.000 2.555 144 S HA -0.102 4.368 4.470 -0.000 0.000 0.230 144 S C 1.754 176.326 174.600 -0.046 0.000 0.978 144 S CA 0.786 58.950 58.200 -0.060 0.000 0.934 144 S CB -0.121 63.053 63.200 -0.044 0.000 0.766 144 S HN 0.521 nan 8.310 nan 0.000 0.533 145 Q N 0.074 119.842 119.800 -0.054 0.000 2.339 145 Q HA 0.191 4.531 4.340 -0.000 0.000 0.205 145 Q C 1.229 177.213 176.000 -0.027 0.000 0.925 145 Q CA 0.304 56.087 55.803 -0.033 0.000 0.898 145 Q CB 0.112 28.832 28.738 -0.029 0.000 1.013 145 Q HN 0.545 nan 8.270 nan 0.000 0.504 146 G N 1.798 110.575 108.800 -0.038 0.000 2.338 146 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.296 146 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.296 146 G C 0.619 175.513 174.900 -0.011 0.000 1.040 146 G CA 0.556 45.642 45.100 -0.024 0.000 1.004 146 G HN 0.398 nan 8.290 nan 0.000 0.509 147 V N -3.300 116.608 119.914 -0.011 0.000 3.570 147 V HA 0.520 4.640 4.120 -0.000 0.000 0.257 147 V C 1.382 177.485 176.094 0.015 0.000 1.272 147 V CA 0.266 62.568 62.300 0.003 0.000 1.079 147 V CB -0.002 31.824 31.823 0.004 0.000 0.829 147 V HN 0.342 nan 8.190 nan 0.000 0.454 148 L N 1.713 122.945 121.223 0.015 0.000 2.397 148 L HA 0.312 4.652 4.340 -0.000 0.000 0.271 148 L C 1.650 178.547 176.870 0.045 0.000 1.148 148 L CA 0.109 54.976 54.840 0.045 0.000 0.825 148 L CB 0.869 42.967 42.059 0.064 0.000 1.117 148 L HN 0.169 nan 8.230 nan 0.000 0.456 149 K N 1.658 122.091 120.400 0.056 0.000 2.288 149 K HA 0.031 4.351 4.320 -0.000 0.000 0.201 149 K C -0.216 176.416 176.600 0.054 0.000 1.048 149 K CA 0.995 57.311 56.287 0.048 0.000 0.956 149 K CB 0.405 32.934 32.500 0.048 0.000 0.746 149 K HN 0.630 nan 8.250 nan 0.000 0.461 150 E N -0.045 120.203 120.200 0.079 0.000 2.352 150 E HA 0.079 4.429 4.350 -0.000 0.000 0.280 150 E C -1.656 175.035 176.600 0.152 0.000 0.930 150 E CA -0.557 55.896 56.400 0.089 0.000 0.765 150 E CB 1.755 31.500 29.700 0.075 0.000 1.219 150 E HN -0.014 nan 8.360 nan 0.000 0.434 151 D N 1.672 122.164 120.400 0.154 0.000 2.885 151 D HA 0.103 4.743 4.640 -0.000 0.000 0.234 151 D C -0.649 175.894 176.300 0.404 0.000 1.129 151 D CA 0.433 54.588 54.000 0.258 0.000 0.991 151 D CB 0.015 40.918 40.800 0.171 0.000 1.137 151 D HN 0.180 nan 8.370 nan 0.000 0.459 152 V N -1.461 118.680 119.914 0.379 0.000 2.925 152 V HA 0.825 4.945 4.120 -0.000 0.000 0.311 152 V C -0.834 175.366 176.094 0.177 0.000 1.104 152 V CA -1.324 61.096 62.300 0.200 0.000 0.954 152 V CB 1.685 33.528 31.823 0.033 0.000 1.022 152 V HN 0.038 nan 8.190 nan 0.000 0.427 153 F N 0.600 120.490 119.950 -0.099 0.000 2.588 153 F HA 0.971 5.498 4.527 -0.000 0.000 0.310 153 F C -0.300 175.477 175.800 -0.039 0.000 1.082 153 F CA -0.642 57.246 58.000 -0.187 0.000 0.929 153 F CB 1.674 40.366 39.000 -0.513 0.000 1.254 153 F HN 0.576 nan 8.300 nan 0.000 0.455 154 S N 1.269 117.018 115.700 0.082 0.000 2.709 154 S HA 0.796 5.266 4.470 -0.000 0.000 0.302 154 S C -1.675 172.908 174.600 -0.027 0.000 1.127 154 S CA -0.641 57.600 58.200 0.069 0.000 0.905 154 S CB 1.808 65.050 63.200 0.070 0.000 1.151 154 S HN 0.511 nan 8.310 nan 0.000 0.510 155 F N 1.064 120.805 119.950 -0.348 0.000 2.576 155 F HA 0.555 5.082 4.527 0.000 0.000 0.313 155 F C -0.987 174.426 175.800 -0.645 0.000 1.078 155 F CA -0.789 56.965 58.000 -0.410 0.000 0.921 155 F CB 1.653 40.404 39.000 -0.416 0.000 1.232 155 F HN 0.587 nan 8.300 nan 0.000 0.459 156 Y N 3.574 123.639 120.300 -0.392 0.000 2.344 156 Y HA 0.423 4.973 4.550 -0.000 0.000 0.328 156 Y C -2.003 173.880 175.900 -0.028 0.000 1.067 156 Y CA -1.383 56.551 58.100 -0.276 0.000 1.247 156 Y CB 0.469 38.835 38.460 -0.158 0.000 1.113 156 Y HN 0.564 nan 8.280 nan 0.000 0.465 157 Y N 5.898 125.731 120.300 -0.777 0.000 2.335 157 Y HA 0.267 4.817 4.550 -0.000 0.000 0.339 157 Y C 0.632 176.027 175.900 -0.842 0.000 0.987 157 Y CA -0.852 56.695 58.100 -0.921 0.000 1.140 157 Y CB 1.267 39.113 38.460 -1.023 0.000 1.173 157 Y HN 0.650 nan 8.280 nan 0.000 0.486 158 N N 2.535 120.935 118.700 -0.500 0.000 2.405 158 N HA 0.299 5.039 4.740 -0.000 0.000 0.269 158 N C -0.765 174.745 175.510 0.000 0.000 1.249 158 N CA -0.762 52.142 53.050 -0.245 0.000 0.974 158 N CB 0.853 39.275 38.487 -0.108 0.000 1.204 158 N HN 0.580 nan 8.380 nan 0.000 0.565 159 R N 0.970 121.481 120.500 0.018 0.000 2.254 159 R HA 0.064 4.404 4.340 -0.000 0.000 0.318 159 R C -0.943 175.363 176.300 0.009 0.000 1.031 159 R CA -0.643 55.466 56.100 0.015 0.000 0.905 159 R CB 0.693 30.992 30.300 -0.002 0.000 1.050 159 R HN 0.560 nan 8.270 nan 0.000 0.456 160 D N 2.070 122.462 120.400 -0.013 0.000 2.668 160 D HA -0.105 4.535 4.640 -0.000 0.000 0.285 160 D C -0.278 176.012 176.300 -0.017 0.000 1.492 160 D CA 0.787 54.763 54.000 -0.040 0.000 1.237 160 D CB 0.146 40.914 40.800 -0.053 0.000 1.153 160 D HN 0.290 nan 8.370 nan 0.000 0.571 161 S N 2.523 118.220 115.700 -0.004 0.000 2.617 161 S HA 0.105 4.575 4.470 -0.000 0.000 0.269 161 S C 0.800 175.404 174.600 0.007 0.000 1.292 161 S CA -0.573 57.632 58.200 0.008 0.000 1.010 161 S CB 1.134 64.347 63.200 0.022 0.000 0.944 161 S HN 0.558 nan 8.310 nan 0.000 0.536 162 E N 1.322 121.529 120.200 0.012 0.000 2.437 162 E HA 0.140 4.490 4.350 -0.000 0.000 0.195 162 E C -0.511 176.099 176.600 0.017 0.000 1.029 162 E CA -0.261 56.148 56.400 0.014 0.000 0.948 162 E CB -0.287 29.421 29.700 0.014 0.000 1.082 162 E HN 0.696 nan 8.360 nan 0.000 0.456 163 N N -1.019 117.692 118.700 0.018 0.000 2.519 163 N HA 0.178 4.918 4.740 -0.000 0.000 0.286 163 N C -1.025 174.497 175.510 0.020 0.000 1.079 163 N CA -0.716 52.345 53.050 0.019 0.000 0.878 163 N CB 1.867 40.365 38.487 0.020 0.000 1.375 163 N HN -0.221 nan 8.380 nan 0.000 0.514 164 S N 1.888 117.599 115.700 0.019 0.000 3.106 164 S HA -0.080 4.390 4.470 -0.000 0.000 0.304 164 S C 0.820 175.432 174.600 0.021 0.000 1.118 164 S CA 0.185 58.396 58.200 0.019 0.000 1.403 164 S CB -0.528 62.682 63.200 0.018 0.000 1.555 164 S HN 0.857 nan 8.310 nan 0.000 0.584 165 Q N 0.263 120.078 119.800 0.025 0.000 1.773 165 Q HA 0.041 4.381 4.340 -0.000 0.000 0.185 165 Q C 0.113 176.138 176.000 0.041 0.000 0.660 165 Q CA -0.189 55.632 55.803 0.030 0.000 0.761 165 Q CB -0.155 28.600 28.738 0.027 0.000 1.213 165 Q HN 0.530 nan 8.270 nan 0.000 0.399 166 S N 2.684 118.411 115.700 0.045 0.000 2.562 166 S HA 0.601 5.071 4.470 -0.000 0.000 0.275 166 S C 0.312 174.950 174.600 0.062 0.000 1.281 166 S CA -0.957 57.282 58.200 0.066 0.000 1.045 166 S CB 1.003 64.243 63.200 0.067 0.000 0.962 166 S HN 0.455 nan 8.310 nan 0.000 0.503 167 L N 1.398 122.677 121.223 0.093 0.000 2.319 167 L HA 0.652 4.992 4.340 -0.000 0.000 0.280 167 L C 1.240 178.147 176.870 0.060 0.000 1.099 167 L CA -0.787 54.099 54.840 0.077 0.000 0.828 167 L CB -0.101 42.024 42.059 0.110 0.000 1.150 167 L HN 0.811 nan 8.230 nan 0.000 0.442 168 G N 2.872 111.676 108.800 0.006 0.000 2.475 168 G HA2 0.265 4.225 3.960 -0.000 0.000 0.220 168 G HA3 0.265 4.225 3.960 -0.000 0.000 0.220 168 G C 0.611 175.528 174.900 0.028 0.000 1.125 168 G CA 0.665 45.759 45.100 -0.010 0.000 0.755 168 G HN 1.187 nan 8.290 nan 0.000 0.565 169 G N -2.176 106.631 108.800 0.012 0.000 2.349 169 G HA2 0.512 4.472 3.960 -0.000 0.000 0.294 169 G HA3 0.512 4.472 3.960 -0.000 0.000 0.294 169 G C -1.928 173.006 174.900 0.056 0.000 1.380 169 G CA -0.076 45.002 45.100 -0.037 0.000 0.811 169 G HN 0.508 nan 8.290 nan 0.000 0.519 170 Q N -0.603 119.242 119.800 0.075 0.000 2.295 170 Q HA 0.597 4.937 4.340 -0.000 0.000 0.268 170 Q C -2.035 173.876 176.000 -0.148 0.000 1.010 170 Q CA -0.831 54.978 55.803 0.010 0.000 0.856 170 Q CB 2.453 31.248 28.738 0.095 0.000 1.349 170 Q HN 0.788 nan 8.270 nan 0.000 0.412 171 I N 4.546 124.914 120.570 -0.337 0.000 2.382 171 I HA 0.485 4.655 4.170 -0.000 0.000 0.286 171 I C -1.372 174.524 176.117 -0.368 0.000 1.002 171 I CA -0.888 60.041 61.300 -0.618 0.000 1.135 171 I CB 1.379 38.710 38.000 -1.114 0.000 1.288 171 I HN 0.503 nan 8.210 nan 0.000 0.448 172 V N 7.894 127.686 119.914 -0.204 0.000 2.472 172 V HA 0.381 4.501 4.120 -0.000 0.000 0.290 172 V C -0.330 175.744 176.094 -0.033 0.000 1.037 172 V CA -0.710 61.551 62.300 -0.064 0.000 0.908 172 V CB 1.507 33.370 31.823 0.066 0.000 0.985 172 V HN 0.461 nan 8.190 nan 0.000 0.454 173 L N 4.280 125.502 121.223 -0.002 0.000 2.265 173 L HA 0.777 5.117 4.340 -0.000 0.000 0.289 173 L C 0.971 177.942 176.870 0.168 0.000 1.033 173 L CA 0.927 55.829 54.840 0.104 0.000 0.814 173 L CB 0.560 42.675 42.059 0.094 0.000 1.203 173 L HN 0.963 nan 8.230 nan 0.000 0.423 174 G N 1.744 110.687 108.800 0.238 0.000 2.201 174 G HA2 0.009 3.969 3.960 -0.000 0.000 0.212 174 G HA3 0.009 3.969 3.960 -0.000 0.000 0.212 174 G C 0.306 175.286 174.900 0.134 0.000 0.994 174 G CA 0.010 45.227 45.100 0.195 0.000 0.644 174 G HN 1.147 nan 8.290 nan 0.000 0.508 175 G N -1.309 107.561 108.800 0.116 0.000 2.694 175 G HA2 0.678 4.638 3.960 -0.000 0.000 0.246 175 G HA3 0.678 4.638 3.960 -0.000 0.000 0.246 175 G C -1.118 173.841 174.900 0.099 0.000 1.205 175 G CA 0.729 45.884 45.100 0.092 0.000 0.891 175 G HN 1.235 nan 8.290 nan 0.000 0.515 176 S N 0.803 116.591 115.700 0.147 0.000 2.609 176 S HA 0.342 4.812 4.470 -0.000 0.000 0.250 176 S C -1.600 173.192 174.600 0.320 0.000 1.112 176 S CA -0.628 57.729 58.200 0.262 0.000 1.102 176 S CB 1.472 64.746 63.200 0.123 0.000 1.124 176 S HN 0.685 nan 8.310 nan 0.000 0.460 177 D N 3.498 124.101 120.400 0.339 0.000 2.451 177 D HA 0.135 4.775 4.640 -0.000 0.000 0.254 177 D C -1.588 174.817 176.300 0.175 0.000 1.204 177 D CA -1.386 52.754 54.000 0.233 0.000 0.896 177 D CB 1.093 42.042 40.800 0.249 0.000 1.136 177 D HN 0.124 nan 8.370 nan 0.000 0.499 178 P HA -0.111 nan 4.420 nan 0.000 0.226 178 P C 1.017 178.007 177.300 -0.517 0.000 1.153 178 P CA 0.617 63.485 63.100 -0.387 0.000 0.777 178 P CB 0.253 31.803 31.700 -0.250 0.000 0.794 179 Q N -0.421 119.174 119.800 -0.341 0.000 2.291 179 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 179 Q C 0.740 176.285 176.000 -0.758 0.000 0.976 179 Q CA 1.805 57.312 55.803 -0.494 0.000 0.875 179 Q CB -0.832 27.630 28.738 -0.460 0.000 0.927 179 Q HN 0.400 nan 8.270 nan 0.000 0.450 180 H N -1.709 117.157 119.070 -0.341 0.000 2.674 180 H HA 0.243 4.799 4.556 -0.000 0.000 0.274 180 H C -1.211 173.963 175.328 -0.256 0.000 1.121 180 H CA -0.102 55.715 56.048 -0.385 0.000 1.132 180 H CB 0.412 29.819 29.762 -0.592 0.000 1.606 180 H HN 0.210 nan 8.280 nan 0.000 0.558 181 Y N -0.953 119.119 120.300 -0.381 0.000 2.544 181 Y HA 0.497 5.047 4.550 -0.000 0.000 0.342 181 Y C -1.020 174.708 175.900 -0.287 0.000 1.062 181 Y CA -1.547 56.344 58.100 -0.347 0.000 1.023 181 Y CB 1.211 39.312 38.460 -0.599 0.000 1.308 181 Y HN 0.068 nan 8.280 nan 0.000 0.457 182 E N 1.656 121.750 120.200 -0.176 0.000 2.303 182 E HA 0.750 5.100 4.350 -0.000 0.000 0.254 182 E C 0.290 176.851 176.600 -0.065 0.000 0.979 182 E CA -1.086 55.196 56.400 -0.197 0.000 0.843 182 E CB 1.805 31.422 29.700 -0.139 0.000 1.245 182 E HN 1.325 nan 8.360 nan 0.000 0.413 183 G N 0.682 109.449 108.800 -0.054 0.000 2.601 183 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.252 183 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.252 183 G C -0.815 174.116 174.900 0.051 0.000 1.294 183 G CA 0.133 45.243 45.100 0.015 0.000 0.912 183 G HN 0.814 nan 8.290 nan 0.000 0.574 184 N N -1.300 117.451 118.700 0.086 0.000 2.453 184 N HA 0.713 5.453 4.740 -0.000 0.000 0.290 184 N C -0.633 174.884 175.510 0.012 0.000 1.250 184 N CA -0.958 52.141 53.050 0.082 0.000 0.815 184 N CB 0.949 39.480 38.487 0.073 0.000 1.381 184 N HN 0.454 nan 8.380 nan 0.000 0.510 185 F N -0.193 119.729 119.950 -0.046 0.000 2.410 185 F HA 0.233 4.760 4.527 -0.000 0.000 0.334 185 F C 0.359 175.974 175.800 -0.308 0.000 1.134 185 F CA 0.432 58.291 58.000 -0.235 0.000 1.227 185 F CB 0.540 39.135 39.000 -0.675 0.000 1.194 185 F HN 0.375 nan 8.300 nan 0.000 0.571 186 H N 1.294 120.380 119.070 0.027 0.000 2.860 186 H HA 0.320 4.876 4.556 -0.000 0.000 0.312 186 H C -1.215 174.151 175.328 0.064 0.000 0.995 186 H CA -0.677 55.451 56.048 0.134 0.000 1.311 186 H CB 0.402 30.301 29.762 0.229 0.000 1.478 186 H HN 0.337 nan 8.280 nan 0.000 0.508 187 Y N 2.212 122.617 120.300 0.175 0.000 2.354 187 Y HA 0.454 5.004 4.550 -0.000 0.000 0.322 187 Y C 0.012 175.968 175.900 0.093 0.000 1.253 187 Y CA -0.829 57.311 58.100 0.066 0.000 1.272 187 Y CB 0.663 39.114 38.460 -0.015 0.000 1.255 187 Y HN 0.370 nan 8.280 nan 0.000 0.500 188 I N 0.990 121.682 120.570 0.202 0.000 2.730 188 I HA 0.280 4.450 4.170 -0.000 0.000 0.298 188 I C -0.569 175.617 176.117 0.115 0.000 1.089 188 I CA -0.925 60.466 61.300 0.151 0.000 1.041 188 I CB 1.850 39.929 38.000 0.132 0.000 1.235 188 I HN 0.578 nan 8.210 nan 0.000 0.423 189 N N 3.719 122.475 118.700 0.092 0.000 2.515 189 N HA 0.526 5.266 4.740 -0.000 0.000 0.279 189 N C -0.999 174.551 175.510 0.067 0.000 1.164 189 N CA -0.794 52.299 53.050 0.071 0.000 0.982 189 N CB 0.914 39.428 38.487 0.044 0.000 1.170 189 N HN 0.350 nan 8.380 nan 0.000 0.474 190 L N 2.425 123.686 121.223 0.063 0.000 2.410 190 L HA 0.123 4.463 4.340 -0.000 0.000 0.273 190 L C 1.388 178.254 176.870 -0.006 0.000 1.152 190 L CA -0.147 54.717 54.840 0.040 0.000 0.855 190 L CB 0.585 42.634 42.059 -0.017 0.000 1.129 190 L HN 0.590 nan 8.230 nan 0.000 0.463 191 I N 1.580 122.150 120.570 -0.000 0.000 3.164 191 I HA -0.124 4.046 4.170 -0.000 0.000 0.278 191 I C 0.481 176.569 176.117 -0.047 0.000 1.320 191 I CA 0.728 62.020 61.300 -0.012 0.000 1.422 191 I CB -0.618 37.384 38.000 0.002 0.000 1.066 191 I HN 0.540 nan 8.210 nan 0.000 0.503 192 K N -0.159 120.186 120.400 -0.092 0.000 2.801 192 K HA 0.138 4.458 4.320 -0.000 0.000 0.287 192 K C -0.905 175.529 176.600 -0.277 0.000 1.084 192 K CA -0.327 55.874 56.287 -0.143 0.000 0.901 192 K CB 0.665 33.094 32.500 -0.118 0.000 1.405 192 K HN -0.163 nan 8.250 nan 0.000 0.378 193 T N 1.210 115.564 114.554 -0.333 0.000 2.856 193 T HA 0.565 4.915 4.350 -0.000 0.000 0.292 193 T C 0.882 175.148 174.700 -0.724 0.000 0.980 193 T CA 1.448 63.176 62.100 -0.619 0.000 1.091 193 T CB 0.384 69.005 68.868 -0.411 0.000 0.936 193 T HN 1.173 nan 8.240 nan 0.000 0.503 194 G N 2.769 110.743 108.800 -1.376 0.000 2.367 194 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.181 194 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.181 194 G C -0.324 174.286 174.900 -0.482 0.000 1.000 194 G CA 0.023 44.665 45.100 -0.763 0.000 0.693 194 G HN 0.986 nan 8.290 nan 0.000 0.480 195 V N -0.285 119.275 119.914 -0.591 0.000 2.817 195 V HA 0.452 4.572 4.120 -0.000 0.000 0.303 195 V C -0.528 175.559 176.094 -0.011 0.000 1.151 195 V CA -0.784 61.444 62.300 -0.120 0.000 0.929 195 V CB 1.712 33.513 31.823 -0.036 0.000 1.030 195 V HN 0.319 nan 8.190 nan 0.000 0.427 196 W N 3.457 124.952 121.300 0.324 0.000 1.435 196 W HA 0.363 5.023 4.660 -0.000 0.000 0.471 196 W C 0.676 177.303 176.519 0.181 0.000 0.590 196 W CA 0.111 57.653 57.345 0.328 0.000 2.419 196 W CB 0.245 29.934 29.460 0.383 0.000 1.251 196 W HN 0.553 nan 8.180 nan 0.000 0.338 197 Q N 2.131 122.101 119.800 0.284 0.000 2.345 197 Q HA 0.703 5.043 4.340 -0.000 0.000 0.268 197 Q C -0.333 175.746 176.000 0.132 0.000 1.054 197 Q CA -0.798 55.113 55.803 0.180 0.000 0.835 197 Q CB 1.865 30.672 28.738 0.115 0.000 1.339 197 Q HN 0.411 nan 8.270 nan 0.000 0.447 198 I N -1.283 119.351 120.570 0.107 0.000 3.191 198 I HA 0.500 4.670 4.170 -0.000 0.000 0.313 198 I C -1.290 174.862 176.117 0.057 0.000 1.193 198 I CA -1.279 60.068 61.300 0.079 0.000 0.968 198 I CB 2.114 40.164 38.000 0.085 0.000 1.262 198 I HN 0.446 nan 8.210 nan 0.000 0.456 199 Q N 2.779 122.606 119.800 0.045 0.000 2.296 199 Q HA 0.433 4.773 4.340 -0.000 0.000 0.262 199 Q C -0.968 175.041 176.000 0.016 0.000 0.981 199 Q CA 0.265 56.085 55.803 0.028 0.000 0.905 199 Q CB 1.004 29.753 28.738 0.019 0.000 1.186 199 Q HN 0.714 nan 8.270 nan 0.000 0.399 200 M N 3.955 123.552 119.600 -0.006 0.000 2.227 200 M HA 0.372 4.852 4.480 -0.000 0.000 0.335 200 M C -0.831 175.430 176.300 -0.064 0.000 1.053 200 M CA -0.235 55.042 55.300 -0.039 0.000 0.973 200 M CB 0.961 33.503 32.600 -0.096 0.000 1.623 200 M HN 0.483 nan 8.290 nan 0.000 0.434 201 K N 3.930 124.278 120.400 -0.088 0.000 3.127 201 K HA 0.519 4.839 4.320 -0.000 0.000 0.236 201 K C -0.337 176.179 176.600 -0.141 0.000 1.271 201 K CA -0.169 56.016 56.287 -0.171 0.000 1.224 201 K CB 0.225 32.501 32.500 -0.372 0.000 1.482 201 K HN 0.965 nan 8.250 nan 0.000 0.435 202 G N -0.142 108.594 108.800 -0.107 0.000 2.784 202 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.686 202 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.686 202 G C -1.031 173.763 174.900 -0.175 0.000 1.156 202 G CA -1.206 43.829 45.100 -0.108 0.000 0.757 202 G HN 0.076 nan 8.290 nan 0.000 0.642 203 V N 1.704 121.447 119.914 -0.286 0.000 2.487 203 V HA 0.817 4.937 4.120 -0.000 0.000 0.298 203 V C 0.550 176.446 176.094 -0.330 0.000 1.028 203 V CA -0.039 61.965 62.300 -0.493 0.000 0.860 203 V CB 1.691 33.042 31.823 -0.786 0.000 0.991 203 V HN 1.626 nan 8.190 nan 0.000 0.427 204 S N 3.476 118.984 115.700 -0.319 0.000 2.503 204 S HA 0.784 5.254 4.470 -0.000 0.000 0.301 204 S C -0.774 173.710 174.600 -0.194 0.000 1.087 204 S CA -0.791 57.293 58.200 -0.194 0.000 1.042 204 S CB 2.001 65.129 63.200 -0.120 0.000 1.043 204 S HN 0.390 nan 8.310 nan 0.000 0.489 205 V N 2.983 122.825 119.914 -0.121 0.000 2.235 205 V HA 0.675 4.795 4.120 -0.000 0.000 0.266 205 V C 1.144 177.216 176.094 -0.037 0.000 1.055 205 V CA 0.461 62.711 62.300 -0.083 0.000 0.844 205 V CB -0.540 31.241 31.823 -0.069 0.000 1.097 205 V HN 1.519 nan 8.190 nan 0.000 0.453 206 G N 4.418 113.202 108.800 -0.027 0.000 2.523 206 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.271 206 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.271 206 G C 0.358 175.247 174.900 -0.019 0.000 1.146 206 G CA 0.079 45.173 45.100 -0.009 0.000 0.961 206 G HN 0.689 nan 8.290 nan 0.000 0.549 207 S N 1.643 117.336 115.700 -0.011 0.000 3.700 207 S HA 0.603 5.073 4.470 -0.000 0.000 0.192 207 S C 0.081 174.673 174.600 -0.014 0.000 1.430 207 S CA 0.794 58.987 58.200 -0.013 0.000 0.999 207 S CB -0.009 63.187 63.200 -0.007 0.000 1.411 207 S HN 1.956 nan 8.310 nan 0.000 0.491 208 S N -0.472 115.215 115.700 -0.022 0.000 2.188 208 S HA 0.023 4.493 4.470 -0.000 0.000 0.261 208 S C -0.404 174.175 174.600 -0.034 0.000 0.745 208 S CA -0.815 57.372 58.200 -0.021 0.000 0.907 208 S CB -0.514 62.678 63.200 -0.015 0.000 1.276 208 S HN 0.134 nan 8.310 nan 0.000 0.393 209 T N 4.157 118.691 114.554 -0.033 0.000 4.647 209 T HA 0.151 4.501 4.350 -0.000 0.000 0.224 209 T C 0.982 175.661 174.700 -0.035 0.000 0.928 209 T CA -0.030 62.043 62.100 -0.045 0.000 0.969 209 T CB -1.253 67.598 68.868 -0.028 0.000 1.425 209 T HN 0.733 nan 8.240 nan 0.000 1.045 210 L N 0.065 121.268 121.223 -0.033 0.000 2.855 210 L HA 0.539 4.879 4.340 -0.000 0.000 0.245 210 L C -0.103 176.766 176.870 -0.001 0.000 1.276 210 L CA 0.301 55.133 54.840 -0.014 0.000 1.118 210 L CB -1.051 41.002 42.059 -0.010 0.000 1.444 210 L HN 0.249 nan 8.230 nan 0.000 0.440 211 L N -1.538 119.677 121.223 -0.013 0.000 2.612 211 L HA 0.251 4.591 4.340 -0.000 0.000 0.256 211 L C 0.276 177.141 176.870 -0.008 0.000 0.949 211 L CA -1.040 53.816 54.840 0.026 0.000 0.867 211 L CB 1.916 43.996 42.059 0.036 0.000 1.417 211 L HN 0.067 nan 8.230 nan 0.000 0.414 212 c N 1.509 120.151 118.600 0.070 0.000 4.165 212 c HA -0.165 4.405 4.570 -0.000 0.000 0.299 212 c C 0.947 175.033 174.090 -0.007 0.000 1.445 212 c CA 0.398 56.749 56.329 0.037 0.000 2.029 212 c CB -2.189 40.258 42.510 -0.104 0.000 1.288 212 c HN 0.877 nan 8.230 nan 0.000 0.752 213 E N 0.592 120.795 120.200 0.006 0.000 2.409 213 E HA 0.335 4.685 4.350 -0.000 0.000 0.257 213 E C 0.988 177.587 176.600 -0.002 0.000 1.150 213 E CA 0.707 57.103 56.400 -0.007 0.000 0.942 213 E CB 0.161 29.862 29.700 0.001 0.000 0.979 213 E HN 0.502 nan 8.360 nan 0.000 0.447 214 D N -0.240 120.153 120.400 -0.012 0.000 3.067 214 D HA -0.207 4.433 4.640 -0.000 0.000 0.216 214 D C 0.421 176.716 176.300 -0.009 0.000 1.162 214 D CA 1.826 55.820 54.000 -0.009 0.000 0.960 214 D CB -1.596 39.206 40.800 0.003 0.000 1.129 214 D HN 0.834 nan 8.370 nan 0.000 0.408 215 G N -1.171 107.618 108.800 -0.017 0.000 2.712 215 G HA2 0.241 4.201 3.960 -0.000 0.000 0.683 215 G HA3 0.241 4.201 3.960 -0.000 0.000 0.683 215 G C 0.111 175.025 174.900 0.023 0.000 1.320 215 G CA -0.106 44.985 45.100 -0.014 0.000 0.847 215 G HN 1.542 nan 8.290 nan 0.000 0.553 216 c N -2.118 116.501 118.600 0.032 0.000 3.165 216 c HA 0.710 5.280 4.570 -0.000 0.000 0.345 216 c C -0.962 173.185 174.090 0.095 0.000 1.367 216 c CA -1.175 55.211 56.329 0.095 0.000 1.205 216 c CB 0.650 43.266 42.510 0.177 0.000 1.447 216 c HN 1.536 nan 8.230 nan 0.000 0.451 217 L N 1.902 123.218 121.223 0.154 0.000 2.343 217 L HA 0.788 5.128 4.340 -0.000 0.000 0.275 217 L C 0.551 177.535 176.870 0.190 0.000 1.056 217 L CA 0.187 55.109 54.840 0.137 0.000 0.804 217 L CB 1.455 43.585 42.059 0.118 0.000 1.203 217 L HN 1.267 nan 8.230 nan 0.000 0.440 218 A N 4.100 126.997 122.820 0.129 0.000 2.375 218 A HA 0.523 4.843 4.320 -0.000 0.000 0.291 218 A C -1.307 176.347 177.584 0.118 0.000 1.160 218 A CA -0.459 51.653 52.037 0.124 0.000 0.747 218 A CB 0.799 19.808 19.000 0.015 0.000 1.170 218 A HN 0.523 nan 8.150 nan 0.000 0.458 219 L N 4.374 125.683 121.223 0.143 0.000 2.260 219 L HA 0.397 4.737 4.340 -0.000 0.000 0.289 219 L C -0.544 176.412 176.870 0.143 0.000 1.057 219 L CA -0.044 54.892 54.840 0.161 0.000 0.811 219 L CB 1.190 43.346 42.059 0.161 0.000 1.184 219 L HN 0.426 nan 8.230 nan 0.000 0.429 220 V N 5.330 125.354 119.914 0.184 0.000 2.356 220 V HA 0.139 4.259 4.120 -0.000 0.000 0.258 220 V C -0.073 176.124 176.094 0.171 0.000 1.065 220 V CA -0.459 61.937 62.300 0.161 0.000 0.935 220 V CB 0.913 32.824 31.823 0.147 0.000 1.061 220 V HN 0.630 nan 8.190 nan 0.000 0.484 221 D N 3.508 123.969 120.400 0.102 0.000 2.460 221 D HA 0.213 4.853 4.640 -0.000 0.000 0.232 221 D C 1.347 177.634 176.300 -0.022 0.000 1.079 221 D CA -0.158 53.875 54.000 0.055 0.000 0.864 221 D CB 1.850 42.712 40.800 0.104 0.000 1.048 221 D HN 0.577 nan 8.370 nan 0.000 0.523 222 T N -0.142 114.291 114.554 -0.203 0.000 3.035 222 T HA 0.028 4.378 4.350 -0.000 0.000 0.268 222 T C 1.709 176.417 174.700 0.014 0.000 1.109 222 T CA 0.629 62.569 62.100 -0.268 0.000 1.119 222 T CB 0.052 68.366 68.868 -0.923 0.000 0.900 222 T HN 0.301 nan 8.240 nan 0.000 0.503 223 G N 0.655 109.456 108.800 0.002 0.000 2.920 223 G HA2 0.498 4.458 3.960 -0.000 0.000 0.208 223 G HA3 0.498 4.458 3.960 -0.000 0.000 0.208 223 G C 0.469 175.414 174.900 0.075 0.000 1.159 223 G CA 0.063 45.193 45.100 0.051 0.000 0.784 223 G HN 0.827 nan 8.290 nan 0.000 0.535 224 A N -0.190 122.686 122.820 0.093 0.000 2.312 224 A HA 0.681 5.001 4.320 -0.000 0.000 0.326 224 A C 1.279 178.903 177.584 0.067 0.000 1.172 224 A CA -0.103 51.995 52.037 0.100 0.000 0.821 224 A CB 1.337 20.413 19.000 0.126 0.000 1.166 224 A HN 0.063 nan 8.150 nan 0.000 0.493 225 S N 0.267 115.947 115.700 -0.033 0.000 2.371 225 S HA 0.056 4.526 4.470 -0.000 0.000 0.224 225 S C 0.270 174.645 174.600 -0.375 0.000 1.029 225 S CA 1.387 59.406 58.200 -0.302 0.000 0.978 225 S CB -0.376 62.388 63.200 -0.726 0.000 0.833 225 S HN 0.704 nan 8.310 nan 0.000 0.466 226 Y N -0.400 119.932 120.300 0.054 0.000 2.833 226 Y HA 0.616 5.166 4.550 0.000 0.000 0.323 226 Y C 0.061 176.026 175.900 0.109 0.000 1.220 226 Y CA -1.578 56.573 58.100 0.085 0.000 1.174 226 Y CB 0.222 38.675 38.460 -0.011 0.000 1.404 226 Y HN -0.116 nan 8.280 nan 0.000 0.607 227 I N 1.686 122.466 120.570 0.351 0.000 2.331 227 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 227 I C -0.430 175.853 176.117 0.276 0.000 0.998 227 I CA -0.241 61.216 61.300 0.261 0.000 1.267 227 I CB 1.035 39.188 38.000 0.254 0.000 1.386 227 I HN 0.682 nan 8.210 nan 0.000 0.476 228 S N 4.137 119.968 115.700 0.218 0.000 2.634 228 S HA 0.950 5.420 4.470 -0.000 0.000 0.296 228 S C -0.387 174.089 174.600 -0.208 0.000 1.104 228 S CA -0.694 57.548 58.200 0.070 0.000 0.920 228 S CB 2.374 65.617 63.200 0.073 0.000 1.111 228 S HN 0.753 nan 8.310 nan 0.000 0.493 229 G N 0.354 108.817 108.800 -0.562 0.000 2.975 229 G HA2 0.653 4.613 3.960 -0.000 0.000 0.291 229 G HA3 0.653 4.613 3.960 -0.000 0.000 0.291 229 G C -0.793 173.749 174.900 -0.597 0.000 1.334 229 G CA -0.469 43.898 45.100 -1.221 0.000 0.843 229 G HN 1.329 nan 8.290 nan 0.000 0.548 230 S N -0.895 114.481 115.700 -0.539 0.000 2.554 230 S HA 0.382 4.852 4.470 -0.000 0.000 0.278 230 S C 1.386 175.876 174.600 -0.184 0.000 1.242 230 S CA 0.461 58.513 58.200 -0.248 0.000 1.051 230 S CB 1.330 64.433 63.200 -0.162 0.000 0.986 230 S HN 0.628 nan 8.310 nan 0.000 0.502 231 T N 3.197 117.693 114.554 -0.097 0.000 2.701 231 T HA -0.229 4.121 4.350 -0.000 0.000 0.265 231 T C 1.947 176.618 174.700 -0.048 0.000 1.032 231 T CA 2.381 64.452 62.100 -0.049 0.000 1.158 231 T CB -0.933 67.925 68.868 -0.017 0.000 0.854 231 T HN 0.714 nan 8.240 nan 0.000 0.463 232 S N 1.289 116.960 115.700 -0.048 0.000 2.343 232 S HA -0.123 4.347 4.470 -0.000 0.000 0.219 232 S C 2.541 177.120 174.600 -0.034 0.000 1.033 232 S CA 1.349 59.533 58.200 -0.027 0.000 1.014 232 S CB -0.621 62.572 63.200 -0.012 0.000 0.915 232 S HN 0.513 nan 8.310 nan 0.000 0.435 233 S N 1.608 117.270 115.700 -0.063 0.000 2.359 233 S HA -0.096 4.374 4.470 -0.000 0.000 0.223 233 S C 1.874 176.432 174.600 -0.070 0.000 1.039 233 S CA 1.238 59.418 58.200 -0.034 0.000 1.042 233 S CB -0.526 62.586 63.200 -0.146 0.000 0.915 233 S HN 0.288 nan 8.310 nan 0.000 0.439 234 I N 1.898 122.358 120.570 -0.184 0.000 2.179 234 I HA -0.119 4.051 4.170 -0.000 0.000 0.242 234 I C 2.487 178.502 176.117 -0.170 0.000 1.088 234 I CA 1.329 62.517 61.300 -0.186 0.000 1.357 234 I CB -1.488 36.397 38.000 -0.192 0.000 1.051 234 I HN 0.295 nan 8.210 nan 0.000 0.409 235 E N 0.731 120.881 120.200 -0.084 0.000 2.097 235 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 235 E C 2.158 178.731 176.600 -0.044 0.000 1.000 235 E CA 1.233 57.613 56.400 -0.032 0.000 0.804 235 E CB -0.242 29.468 29.700 0.018 0.000 0.740 235 E HN 0.489 nan 8.360 nan 0.000 0.454 236 K N 0.670 121.051 120.400 -0.031 0.000 2.062 236 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 236 K C 2.363 178.947 176.600 -0.026 0.000 1.051 236 K CA 0.434 56.713 56.287 -0.013 0.000 0.941 236 K CB -0.085 32.422 32.500 0.011 0.000 0.719 236 K HN 0.066 nan 8.250 nan 0.000 0.440 237 L N 0.643 121.846 121.223 -0.033 0.000 1.994 237 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 237 L C 2.159 178.969 176.870 -0.100 0.000 1.071 237 L CA 1.183 55.999 54.840 -0.040 0.000 0.745 237 L CB -0.157 41.903 42.059 0.003 0.000 0.892 237 L HN 0.313 nan 8.230 nan 0.000 0.431 238 M N -0.150 119.329 119.600 -0.201 0.000 2.539 238 M HA -0.200 4.280 4.480 -0.000 0.000 0.261 238 M C 1.940 178.178 176.300 -0.104 0.000 1.069 238 M CA 1.486 56.615 55.300 -0.285 0.000 1.081 238 M CB -0.994 31.156 32.600 -0.749 0.000 1.412 238 M HN 0.509 nan 8.290 nan 0.000 0.482 239 E N -0.161 120.007 120.200 -0.052 0.000 2.250 239 E HA 0.054 4.404 4.350 -0.000 0.000 0.192 239 E C 1.632 178.234 176.600 0.003 0.000 0.986 239 E CA 0.768 57.166 56.400 -0.003 0.000 0.849 239 E CB -0.059 29.644 29.700 0.005 0.000 0.797 239 E HN 0.316 nan 8.360 nan 0.000 0.482 240 A N 0.915 123.730 122.820 -0.009 0.000 2.235 240 A HA 0.158 4.478 4.320 -0.000 0.000 0.208 240 A C 1.720 179.314 177.584 0.016 0.000 1.172 240 A CA 0.326 52.364 52.037 0.001 0.000 0.786 240 A CB -0.251 18.743 19.000 -0.009 0.000 0.804 240 A HN 0.332 nan 8.150 nan 0.000 0.479 241 L N -2.950 118.286 121.223 0.021 0.000 2.840 241 L HA 0.348 4.688 4.340 -0.000 0.000 0.249 241 L C 1.483 178.392 176.870 0.066 0.000 1.119 241 L CA 0.504 55.377 54.840 0.055 0.000 0.930 241 L CB 0.237 42.336 42.059 0.066 0.000 1.295 241 L HN 0.425 nan 8.230 nan 0.000 0.534 242 G N 1.071 109.904 108.800 0.055 0.000 2.131 242 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.223 242 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.223 242 G C 0.311 175.260 174.900 0.082 0.000 0.990 242 G CA 0.009 45.146 45.100 0.062 0.000 0.671 242 G HN 0.462 nan 8.290 nan 0.000 0.521 243 A N -0.396 122.483 122.820 0.097 0.000 2.332 243 A HA 0.757 5.077 4.320 -0.000 0.000 0.258 243 A C 0.448 178.150 177.584 0.196 0.000 1.087 243 A CA 0.279 52.409 52.037 0.155 0.000 0.802 243 A CB 0.585 19.686 19.000 0.168 0.000 1.042 243 A HN 0.436 nan 8.150 nan 0.000 0.489 244 K N 0.695 121.212 120.400 0.195 0.000 2.259 244 K HA 0.382 4.702 4.320 -0.000 0.000 0.252 244 K C -0.523 176.070 176.600 -0.011 0.000 0.936 244 K CA -0.646 55.704 56.287 0.105 0.000 0.810 244 K CB 2.167 34.685 32.500 0.029 0.000 1.143 244 K HN 0.677 nan 8.250 nan 0.000 0.427 245 K N 2.890 123.170 120.400 -0.200 0.000 2.205 245 K HA 0.245 4.565 4.320 -0.000 0.000 0.279 245 K C -0.389 175.935 176.600 -0.460 0.000 1.027 245 K CA -0.141 55.714 56.287 -0.721 0.000 0.932 245 K CB 0.760 32.924 32.500 -0.559 0.000 1.032 245 K HN 0.517 nan 8.250 nan 0.000 0.466 246 R N 2.588 122.772 120.500 -0.526 0.000 3.287 246 R HA 0.334 4.674 4.340 -0.000 0.000 0.221 246 R C 1.265 177.309 176.300 -0.426 0.000 1.684 246 R CA -0.830 55.056 56.100 -0.357 0.000 0.976 246 R CB -0.101 30.037 30.300 -0.269 0.000 2.102 246 R HN 0.475 nan 8.270 nan 0.000 0.541 247 L N 0.002 120.936 121.223 -0.482 0.000 2.102 247 L HA 0.109 4.449 4.340 -0.000 0.000 0.202 247 L C 0.747 177.068 176.870 -0.915 0.000 1.076 247 L CA 1.533 55.892 54.840 -0.802 0.000 0.761 247 L CB 0.210 41.563 42.059 -1.178 0.000 0.921 247 L HN 0.466 nan 8.230 nan 0.000 0.444 248 F N -0.923 118.929 119.950 -0.165 0.000 2.724 248 F HA 0.215 4.742 4.527 0.000 0.000 0.310 248 F C -0.045 175.556 175.800 -0.332 0.000 1.107 248 F CA -0.823 57.086 58.000 -0.152 0.000 1.218 248 F CB 0.378 39.346 39.000 -0.053 0.000 1.042 248 F HN 0.121 nan 8.300 nan 0.000 0.540 249 D N -2.105 118.083 120.400 -0.353 0.000 2.879 249 D HA 0.182 4.822 4.640 -0.000 0.000 0.346 249 D C -1.594 174.428 176.300 -0.464 0.000 1.390 249 D CA -0.752 52.903 54.000 -0.575 0.000 0.838 249 D CB 0.899 41.377 40.800 -0.538 0.000 1.416 249 D HN -0.151 nan 8.370 nan 0.000 0.493 250 Y N -1.013 119.141 120.300 -0.243 0.000 2.524 250 Y HA 0.630 5.180 4.550 -0.000 0.000 0.344 250 Y C -0.006 175.878 175.900 -0.026 0.000 1.012 250 Y CA -0.773 57.267 58.100 -0.100 0.000 1.068 250 Y CB 2.438 40.863 38.460 -0.059 0.000 1.249 250 Y HN 0.529 nan 8.280 nan 0.000 0.468 251 V N -0.359 119.639 119.914 0.140 0.000 2.971 251 V HA 0.887 5.007 4.120 -0.000 0.000 0.309 251 V C -1.630 174.536 176.094 0.120 0.000 1.130 251 V CA -0.957 61.411 62.300 0.114 0.000 0.964 251 V CB 1.506 33.359 31.823 0.050 0.000 1.029 251 V HN 0.458 nan 8.190 nan 0.000 0.427 252 V N 2.360 122.345 119.914 0.119 0.000 2.577 252 V HA 0.480 4.600 4.120 -0.000 0.000 0.303 252 V C -0.021 176.124 176.094 0.084 0.000 1.042 252 V CA -1.070 61.293 62.300 0.105 0.000 0.872 252 V CB 1.773 33.671 31.823 0.124 0.000 0.998 252 V HN 1.005 nan 8.190 nan 0.000 0.423 253 K N 2.598 123.039 120.400 0.068 0.000 2.397 253 K HA -0.105 4.215 4.320 -0.000 0.000 0.263 253 K C 1.146 177.787 176.600 0.068 0.000 1.143 253 K CA 0.320 56.642 56.287 0.059 0.000 1.207 253 K CB -0.619 31.913 32.500 0.052 0.000 0.804 253 K HN 0.804 nan 8.250 nan 0.000 0.494 254 c N 2.420 121.057 118.600 0.062 0.000 2.391 254 c HA -0.229 4.341 4.570 -0.000 0.000 0.276 254 c C 2.035 176.181 174.090 0.094 0.000 1.191 254 c CA 1.539 57.906 56.329 0.062 0.000 1.808 254 c CB -1.013 41.518 42.510 0.034 0.000 2.095 254 c HN 0.973 nan 8.230 nan 0.000 0.478 255 N N 1.156 119.917 118.700 0.101 0.000 2.571 255 N HA -0.111 4.629 4.740 -0.000 0.000 0.189 255 N C 0.671 176.243 175.510 0.103 0.000 1.154 255 N CA 0.882 54.007 53.050 0.125 0.000 0.907 255 N CB -0.554 37.991 38.487 0.097 0.000 0.977 255 N HN 0.738 nan 8.380 nan 0.000 0.449 256 E N -0.902 119.352 120.200 0.090 0.000 2.603 256 E HA 0.221 4.571 4.350 -0.000 0.000 0.211 256 E C 1.280 177.929 176.600 0.081 0.000 0.995 256 E CA -0.099 56.348 56.400 0.078 0.000 0.990 256 E CB 0.488 30.230 29.700 0.070 0.000 1.036 256 E HN 0.346 nan 8.360 nan 0.000 0.475 257 G N 2.486 111.339 108.800 0.088 0.000 2.411 257 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.213 257 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.213 257 G C -0.739 174.182 174.900 0.035 0.000 1.166 257 G CA 0.226 45.364 45.100 0.062 0.000 0.802 257 G HN 0.130 nan 8.290 nan 0.000 0.533 258 P HA 0.007 nan 4.420 nan 0.000 0.228 258 P C 1.451 178.766 177.300 0.025 0.000 1.151 258 P CA 1.559 64.691 63.100 0.053 0.000 0.770 258 P CB 0.099 31.853 31.700 0.090 0.000 0.786 259 T N -5.134 109.443 114.554 0.037 0.000 3.182 259 T HA 0.273 4.623 4.350 -0.000 0.000 0.277 259 T C 0.434 175.167 174.700 0.054 0.000 1.013 259 T CA -0.276 61.846 62.100 0.037 0.000 0.900 259 T CB -0.597 68.293 68.868 0.036 0.000 1.098 259 T HN -0.102 nan 8.240 nan 0.000 0.543 260 L N 2.453 123.715 121.223 0.065 0.000 2.476 260 L HA 0.447 4.787 4.340 -0.000 0.000 0.255 260 L C -1.634 175.316 176.870 0.134 0.000 1.218 260 L CA -2.115 52.801 54.840 0.126 0.000 0.819 260 L CB 0.404 42.587 42.059 0.207 0.000 1.119 260 L HN 0.138 nan 8.230 nan 0.000 0.485 261 P HA 0.215 nan 4.420 nan 0.000 0.284 261 P C -1.382 176.052 177.300 0.224 0.000 1.292 261 P CA -0.654 62.534 63.100 0.146 0.000 0.800 261 P CB 0.885 32.642 31.700 0.094 0.000 1.188 262 D N -0.312 120.179 120.400 0.152 0.000 2.358 262 D HA 0.394 5.034 4.640 -0.000 0.000 0.244 262 D C 0.050 176.420 176.300 0.116 0.000 1.163 262 D CA 0.329 54.433 54.000 0.172 0.000 0.945 262 D CB 0.352 41.212 40.800 0.099 0.000 1.152 262 D HN 0.242 nan 8.370 nan 0.000 0.451 263 I N 0.611 121.249 120.570 0.113 0.000 2.500 263 I HA 0.142 4.312 4.170 -0.000 0.000 0.286 263 I C -0.737 175.347 176.117 -0.056 0.000 1.063 263 I CA -0.547 60.712 61.300 -0.067 0.000 1.062 263 I CB 1.702 39.632 38.000 -0.116 0.000 1.223 263 I HN 0.023 nan 8.210 nan 0.000 0.435 264 S N 5.718 121.297 115.700 -0.201 0.000 2.454 264 S HA 0.635 5.105 4.470 -0.000 0.000 0.306 264 S C -0.734 173.692 174.600 -0.289 0.000 1.100 264 S CA -0.508 57.639 58.200 -0.088 0.000 1.087 264 S CB 1.014 64.171 63.200 -0.072 0.000 1.019 264 S HN 0.275 nan 8.310 nan 0.000 0.480 265 F N 2.519 122.460 119.950 -0.014 0.000 2.361 265 F HA 0.253 4.780 4.527 -0.000 0.000 0.364 265 F C 0.825 176.617 175.800 -0.013 0.000 1.117 265 F CA -0.767 57.169 58.000 -0.108 0.000 1.071 265 F CB 0.482 39.344 39.000 -0.229 0.000 1.188 265 F HN 0.578 nan 8.300 nan 0.000 0.464 266 H N 5.426 124.496 119.070 0.000 0.000 2.955 266 H HA 0.403 4.959 4.556 -0.000 0.000 0.290 266 H C -0.817 174.540 175.328 0.048 0.000 1.047 266 H CA 0.283 56.343 56.048 0.021 0.000 1.484 266 H CB 0.221 29.960 29.762 -0.038 0.000 1.501 266 H HN 0.588 nan 8.280 nan 0.000 0.521 267 L N 2.959 124.416 121.223 0.391 0.000 2.436 267 L HA 0.254 4.594 4.340 -0.000 0.000 0.268 267 L C 1.251 178.312 176.870 0.319 0.000 0.974 267 L CA -0.485 54.512 54.840 0.262 0.000 0.826 267 L CB 2.209 44.327 42.059 0.100 0.000 1.291 267 L HN 0.811 nan 8.230 nan 0.000 0.406 268 G N 1.733 110.662 108.800 0.215 0.000 2.230 268 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.270 268 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.270 268 G C 0.795 175.822 174.900 0.211 0.000 0.987 268 G CA 0.853 46.074 45.100 0.201 0.000 0.664 268 G HN 1.637 nan 8.290 nan 0.000 0.539 269 G N -1.827 107.134 108.800 0.269 0.000 2.842 269 G HA2 0.323 4.283 3.960 -0.000 0.000 0.242 269 G HA3 0.323 4.283 3.960 -0.000 0.000 0.242 269 G C -0.349 174.661 174.900 0.182 0.000 1.135 269 G CA 0.453 45.717 45.100 0.274 0.000 1.048 269 G HN 1.559 nan 8.290 nan 0.000 0.530 270 K N -0.097 120.365 120.400 0.104 0.000 2.594 270 K HA 0.303 4.623 4.320 -0.000 0.000 0.274 270 K C -0.590 175.811 176.600 -0.331 0.000 1.025 270 K CA -0.600 55.574 56.287 -0.188 0.000 1.010 270 K CB 0.868 33.197 32.500 -0.285 0.000 1.377 270 K HN 0.120 nan 8.250 nan 0.000 0.429 271 E N 2.958 122.889 120.200 -0.449 0.000 2.290 271 E HA 0.104 4.454 4.350 -0.000 0.000 0.277 271 E C -0.716 175.641 176.600 -0.405 0.000 1.035 271 E CA 0.003 56.178 56.400 -0.374 0.000 0.873 271 E CB 0.451 29.955 29.700 -0.327 0.000 1.029 271 E HN 0.377 nan 8.360 nan 0.000 0.419 272 Y N 1.320 121.535 120.300 -0.141 0.000 2.417 272 Y HA 0.165 4.715 4.550 -0.000 0.000 0.336 272 Y C 0.498 176.491 175.900 0.155 0.000 0.961 272 Y CA -0.392 57.588 58.100 -0.200 0.000 1.215 272 Y CB 1.193 39.337 38.460 -0.526 0.000 1.120 272 Y HN 0.129 nan 8.280 nan 0.000 0.499 273 T N 5.023 119.758 114.554 0.302 0.000 2.837 273 T HA 0.505 4.855 4.350 -0.000 0.000 0.285 273 T C -0.400 174.513 174.700 0.356 0.000 0.984 273 T CA -0.648 61.626 62.100 0.290 0.000 1.049 273 T CB 0.789 69.737 68.868 0.134 0.000 0.947 273 T HN 0.291 nan 8.240 nan 0.000 0.472 274 L N 2.428 123.869 121.223 0.364 0.000 2.346 274 L HA 0.529 4.869 4.340 -0.000 0.000 0.274 274 L C 0.382 177.442 176.870 0.316 0.000 1.007 274 L CA -0.593 54.461 54.840 0.358 0.000 0.818 274 L CB 2.174 44.542 42.059 0.515 0.000 1.284 274 L HN 0.659 nan 8.230 nan 0.000 0.424 275 T N 0.056 114.736 114.554 0.210 0.000 2.925 275 T HA 0.190 4.540 4.350 -0.000 0.000 0.285 275 T C 1.263 175.900 174.700 -0.106 0.000 1.021 275 T CA -0.169 61.994 62.100 0.105 0.000 1.042 275 T CB 1.808 70.689 68.868 0.021 0.000 1.037 275 T HN 0.812 nan 8.240 nan 0.000 0.481 276 S N 2.254 117.790 115.700 -0.274 0.000 2.390 276 S HA -0.285 4.185 4.470 -0.000 0.000 0.234 276 S C 2.365 176.612 174.600 -0.588 0.000 1.063 276 S CA 1.502 59.241 58.200 -0.768 0.000 1.108 276 S CB -1.036 61.980 63.200 -0.307 0.000 0.975 276 S HN 0.843 nan 8.310 nan 0.000 0.442 277 A N 2.226 124.890 122.820 -0.259 0.000 1.948 277 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 277 A C 2.010 179.492 177.584 -0.170 0.000 1.177 277 A CA 1.863 53.800 52.037 -0.165 0.000 0.636 277 A CB -0.924 18.026 19.000 -0.083 0.000 0.815 277 A HN 0.554 nan 8.150 nan 0.000 0.449 278 D N -1.260 119.057 120.400 -0.138 0.000 2.117 278 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 278 D C 1.506 177.810 176.300 0.006 0.000 0.982 278 D CA 1.896 55.869 54.000 -0.046 0.000 0.828 278 D CB -0.302 40.531 40.800 0.056 0.000 0.967 278 D HN 0.816 nan 8.370 nan 0.000 0.464 279 Y N -0.348 119.980 120.300 0.046 0.000 2.485 279 Y HA 0.347 4.897 4.550 -0.000 0.000 0.260 279 Y C 0.136 176.091 175.900 0.091 0.000 1.173 279 Y CA -0.796 57.357 58.100 0.090 0.000 1.252 279 Y CB -0.227 38.343 38.460 0.184 0.000 1.123 279 Y HN -0.223 nan 8.280 nan 0.000 0.524 280 V N -1.852 117.990 119.914 -0.119 0.000 2.604 280 V HA 0.520 4.640 4.120 -0.000 0.000 0.305 280 V C -1.020 175.057 176.094 -0.028 0.000 1.043 280 V CA -1.349 60.974 62.300 0.038 0.000 0.888 280 V CB 0.980 32.794 31.823 -0.015 0.000 0.995 280 V HN 0.062 nan 8.190 nan 0.000 0.429 281 F N 3.276 123.273 119.950 0.078 0.000 2.464 281 F HA 0.442 4.969 4.527 -0.000 0.000 0.353 281 F C 0.880 176.672 175.800 -0.013 0.000 1.191 281 F CA 0.091 58.115 58.000 0.039 0.000 1.147 281 F CB 0.837 39.878 39.000 0.068 0.000 1.294 281 F HN 0.649 nan 8.300 nan 0.000 0.583 282 Q N 3.074 122.896 119.800 0.036 0.000 2.664 282 Q HA 0.073 4.413 4.340 -0.000 0.000 0.223 282 Q C 1.073 176.993 176.000 -0.134 0.000 1.298 282 Q CA 0.186 55.940 55.803 -0.082 0.000 0.965 282 Q CB 0.098 28.741 28.738 -0.157 0.000 1.510 282 Q HN 0.468 nan 8.270 nan 0.000 0.567 283 E N 0.283 120.446 120.200 -0.062 0.000 2.076 283 E HA -0.007 4.343 4.350 -0.000 0.000 0.190 283 E C 0.176 176.680 176.600 -0.159 0.000 0.979 283 E CA 0.537 56.896 56.400 -0.068 0.000 0.807 283 E CB 0.256 29.949 29.700 -0.011 0.000 0.761 283 E HN 0.399 nan 8.360 nan 0.000 0.454 284 S N -1.749 113.835 115.700 -0.194 0.000 2.697 284 S HA 0.407 4.877 4.470 -0.000 0.000 0.289 284 S C -1.002 173.430 174.600 -0.280 0.000 1.149 284 S CA -0.632 57.444 58.200 -0.206 0.000 0.850 284 S CB 0.660 63.827 63.200 -0.056 0.000 1.151 284 S HN 0.007 nan 8.310 nan 0.000 0.491 285 Y N 0.837 121.153 120.300 0.026 0.000 2.612 285 Y HA 0.438 4.988 4.550 -0.000 0.000 0.250 285 Y C 1.207 177.120 175.900 0.021 0.000 1.175 285 Y CA -0.222 57.891 58.100 0.022 0.000 1.205 285 Y CB 0.378 38.848 38.460 0.015 0.000 1.201 285 Y HN 0.511 nan 8.280 nan 0.000 0.532 286 S N -0.085 115.694 115.700 0.132 0.000 2.669 286 S HA 0.223 4.693 4.470 -0.000 0.000 0.270 286 S C 1.351 175.993 174.600 0.071 0.000 1.225 286 S CA 0.158 58.412 58.200 0.090 0.000 0.991 286 S CB 0.826 64.064 63.200 0.063 0.000 0.987 286 S HN 0.308 nan 8.310 nan 0.000 0.552 287 S N 0.952 116.685 115.700 0.056 0.000 2.540 287 S HA 0.301 4.771 4.470 -0.000 0.000 0.218 287 S C 0.687 175.309 174.600 0.037 0.000 0.977 287 S CA -0.313 57.915 58.200 0.047 0.000 0.918 287 S CB -0.172 63.053 63.200 0.042 0.000 0.806 287 S HN 0.700 nan 8.310 nan 0.000 0.496 288 K N 0.838 121.258 120.400 0.035 0.000 2.397 288 K HA 0.320 4.640 4.320 -0.000 0.000 0.202 288 K C -0.093 176.521 176.600 0.024 0.000 1.022 288 K CA 0.097 56.400 56.287 0.026 0.000 1.141 288 K CB 0.385 32.900 32.500 0.024 0.000 0.857 288 K HN 0.280 nan 8.250 nan 0.000 0.514 289 K N 0.794 121.210 120.400 0.028 0.000 2.480 289 K HA 0.481 4.801 4.320 -0.000 0.000 0.258 289 K C -0.987 175.629 176.600 0.027 0.000 0.990 289 K CA -0.808 55.493 56.287 0.022 0.000 0.857 289 K CB 2.207 34.718 32.500 0.018 0.000 1.384 289 K HN -0.125 nan 8.250 nan 0.000 0.446 290 L N 0.915 122.152 121.223 0.023 0.000 2.334 290 L HA 0.514 4.854 4.340 -0.000 0.000 0.276 290 L C -0.831 176.063 176.870 0.039 0.000 1.014 290 L CA -0.987 53.872 54.840 0.032 0.000 0.815 290 L CB 1.850 43.923 42.059 0.023 0.000 1.268 290 L HN 0.571 nan 8.230 nan 0.000 0.428 291 c N 1.014 119.652 118.600 0.063 0.000 2.379 291 c HA 0.505 5.075 4.570 -0.000 0.000 0.323 291 c C 0.632 174.804 174.090 0.137 0.000 1.262 291 c CA -0.463 55.922 56.329 0.092 0.000 1.581 291 c CB 1.580 44.143 42.510 0.089 0.000 2.221 291 c HN 0.727 nan 8.230 nan 0.000 0.497 292 T N 4.117 118.767 114.554 0.161 0.000 2.897 292 T HA 0.435 4.785 4.350 -0.000 0.000 0.294 292 T C -0.226 174.715 174.700 0.402 0.000 1.004 292 T CA -0.017 62.202 62.100 0.198 0.000 1.106 292 T CB 0.333 69.234 68.868 0.054 0.000 0.949 292 T HN 0.364 nan 8.240 nan 0.000 0.520 293 L N 2.184 123.636 121.223 0.380 0.000 2.289 293 L HA 0.515 4.855 4.340 -0.000 0.000 0.285 293 L C 1.005 178.237 176.870 0.602 0.000 1.049 293 L CA -0.711 54.420 54.840 0.485 0.000 0.804 293 L CB 0.983 43.269 42.059 0.378 0.000 1.195 293 L HN 0.738 nan 8.230 nan 0.000 0.428 294 A N 5.870 129.118 122.820 0.713 0.000 2.604 294 A HA 0.445 4.765 4.320 -0.000 0.000 0.248 294 A C 0.232 178.203 177.584 0.645 0.000 1.466 294 A CA 0.251 52.809 52.037 0.868 0.000 1.222 294 A CB -1.117 18.244 19.000 0.602 0.000 0.945 294 A HN 0.581 nan 8.150 nan 0.000 0.600 295 I N -0.275 120.598 120.570 0.504 0.000 2.548 295 I HA 0.345 4.515 4.170 -0.000 0.000 0.287 295 I C -0.398 175.960 176.117 0.400 0.000 1.103 295 I CA -0.414 61.110 61.300 0.372 0.000 1.049 295 I CB 1.739 39.873 38.000 0.223 0.000 1.232 295 I HN 0.395 nan 8.210 nan 0.000 0.429 296 H N 3.180 122.263 119.070 0.023 0.000 2.869 296 H HA 0.774 5.330 4.556 -0.000 0.000 0.342 296 H C -0.556 174.779 175.328 0.012 0.000 1.250 296 H CA -1.267 54.781 56.048 -0.000 0.000 1.217 296 H CB 2.369 32.066 29.762 -0.108 0.000 1.917 296 H HN 0.617 nan 8.280 nan 0.000 0.586 297 A N 1.396 124.321 122.820 0.174 0.000 2.288 297 A HA 0.558 4.878 4.320 -0.000 0.000 0.320 297 A C -0.816 176.812 177.584 0.075 0.000 1.217 297 A CA -0.356 51.720 52.037 0.065 0.000 0.840 297 A CB 0.546 19.595 19.000 0.081 0.000 1.179 297 A HN 0.521 nan 8.150 nan 0.000 0.504 298 M N 2.198 121.811 119.600 0.021 0.000 2.271 298 M HA 0.341 4.821 4.480 -0.000 0.000 0.285 298 M C -1.822 174.478 176.300 0.000 0.000 1.059 298 M CA -0.118 55.209 55.300 0.044 0.000 0.940 298 M CB 2.287 34.932 32.600 0.075 0.000 1.636 298 M HN 0.554 nan 8.290 nan 0.000 0.460 299 D N 5.427 125.836 120.400 0.015 0.000 2.638 299 D HA 0.331 4.971 4.640 -0.000 0.000 0.245 299 D C -0.319 175.991 176.300 0.018 0.000 1.176 299 D CA 0.053 54.053 54.000 0.000 0.000 0.996 299 D CB 0.108 40.909 40.800 0.001 0.000 1.012 299 D HN 0.584 nan 8.370 nan 0.000 0.515 300 I N 3.564 124.147 120.570 0.022 0.000 2.742 300 I HA -0.044 4.126 4.170 -0.000 0.000 0.287 300 I C -1.617 174.517 176.117 0.030 0.000 1.186 300 I CA -0.738 60.585 61.300 0.038 0.000 1.417 300 I CB 0.114 38.144 38.000 0.050 0.000 1.377 300 I HN -0.005 nan 8.210 nan 0.000 0.556 301 P HA 0.289 nan 4.420 nan 0.000 0.277 301 P C -2.592 174.721 177.300 0.023 0.000 1.240 301 P CA -1.613 61.501 63.100 0.023 0.000 0.798 301 P CB 0.320 32.032 31.700 0.020 0.000 0.979 302 P HA 0.066 nan 4.420 nan 0.000 0.272 302 P C -1.291 176.018 177.300 0.014 0.000 1.254 302 P CA -0.668 62.442 63.100 0.017 0.000 0.795 302 P CB -0.794 30.913 31.700 0.012 0.000 1.022 303 P HA -0.045 nan 4.420 nan 0.000 0.241 303 P C 0.648 177.959 177.300 0.018 0.000 1.191 303 P CA 1.160 64.266 63.100 0.010 0.000 0.771 303 P CB -0.140 31.561 31.700 0.001 0.000 0.929 304 T N -1.027 113.544 114.554 0.028 0.000 2.896 304 T HA 0.094 4.444 4.350 -0.000 0.000 0.263 304 T C 1.314 176.044 174.700 0.049 0.000 1.050 304 T CA 1.049 63.175 62.100 0.044 0.000 1.140 304 T CB -0.493 68.411 68.868 0.060 0.000 0.877 304 T HN 0.183 nan 8.240 nan 0.000 0.457 305 G N 2.102 110.927 108.800 0.041 0.000 2.528 305 G HA2 0.533 4.493 3.960 -0.000 0.000 0.289 305 G HA3 0.533 4.493 3.960 -0.000 0.000 0.289 305 G C -2.827 172.092 174.900 0.032 0.000 1.192 305 G CA -1.350 43.773 45.100 0.038 0.000 0.921 305 G HN 0.092 nan 8.290 nan 0.000 0.512 306 P HA 0.457 nan 4.420 nan 0.000 0.274 306 P C -0.113 177.217 177.300 0.050 0.000 1.246 306 P CA -0.073 63.041 63.100 0.024 0.000 0.795 306 P CB 1.531 33.239 31.700 0.014 0.000 1.006 307 T N -0.416 114.160 114.554 0.036 0.000 2.717 307 T HA 0.384 4.734 4.350 -0.000 0.000 0.315 307 T C -2.059 172.687 174.700 0.076 0.000 1.746 307 T CA -0.585 61.584 62.100 0.115 0.000 1.001 307 T CB -0.222 68.722 68.868 0.128 0.000 1.673 307 T HN 0.127 nan 8.240 nan 0.000 0.498 308 W N 1.657 122.984 121.300 0.045 0.000 2.449 308 W HA 0.755 5.415 4.660 -0.000 0.000 0.331 308 W C 0.207 176.742 176.519 0.027 0.000 1.119 308 W CA -0.270 57.102 57.345 0.046 0.000 1.240 308 W CB 1.359 30.849 29.460 0.050 0.000 1.251 308 W HN 0.862 nan 8.180 nan 0.000 0.576 309 A N 3.583 126.547 122.820 0.240 0.000 2.331 309 A HA 0.763 5.083 4.320 -0.000 0.000 0.320 309 A C -1.331 176.317 177.584 0.106 0.000 1.138 309 A CA -0.762 51.368 52.037 0.154 0.000 0.790 309 A CB 0.604 19.685 19.000 0.135 0.000 1.206 309 A HN 0.663 nan 8.150 nan 0.000 0.470 310 L N 4.094 125.327 121.223 0.016 0.000 2.321 310 L HA 0.443 4.783 4.340 -0.000 0.000 0.272 310 L C 1.033 177.937 176.870 0.057 0.000 1.050 310 L CA -0.439 54.340 54.840 -0.100 0.000 0.893 310 L CB 0.833 42.651 42.059 -0.402 0.000 1.272 310 L HN 0.919 nan 8.230 nan 0.000 0.435 311 G N 1.092 109.958 108.800 0.111 0.000 2.666 311 G HA2 0.360 4.320 3.960 -0.000 0.000 0.207 311 G HA3 0.360 4.320 3.960 -0.000 0.000 0.207 311 G C 1.031 176.020 174.900 0.148 0.000 1.481 311 G CA 0.327 45.502 45.100 0.125 0.000 1.071 311 G HN 0.566 nan 8.290 nan 0.000 0.572 312 A N -1.459 121.464 122.820 0.172 0.000 2.121 312 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 312 A C 2.347 180.023 177.584 0.153 0.000 1.154 312 A CA 2.299 54.475 52.037 0.232 0.000 0.679 312 A CB -0.783 18.382 19.000 0.274 0.000 0.795 312 A HN 0.481 nan 8.150 nan 0.000 0.458 313 T N -1.174 113.474 114.554 0.156 0.000 2.777 313 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 313 T C 1.550 176.350 174.700 0.167 0.000 1.040 313 T CA 1.487 63.684 62.100 0.163 0.000 1.141 313 T CB -0.308 68.709 68.868 0.249 0.000 0.868 313 T HN 0.516 nan 8.240 nan 0.000 0.444 314 F N 0.958 120.920 119.950 0.021 0.000 2.293 314 F HA 0.268 4.795 4.527 -0.000 0.000 0.297 314 F C 1.769 177.595 175.800 0.044 0.000 1.089 314 F CA 0.442 58.435 58.000 -0.012 0.000 1.377 314 F CB -0.184 38.708 39.000 -0.179 0.000 1.051 314 F HN 0.055 nan 8.300 nan 0.000 0.511 315 I N -0.328 120.279 120.570 0.063 0.000 2.761 315 I HA -0.148 4.022 4.170 -0.000 0.000 0.261 315 I C 2.244 178.295 176.117 -0.110 0.000 1.198 315 I CA 0.556 61.824 61.300 -0.054 0.000 1.482 315 I CB -0.353 37.527 38.000 -0.199 0.000 1.100 315 I HN 0.004 nan 8.210 nan 0.000 0.445 316 R N 0.820 121.271 120.500 -0.082 0.000 2.120 316 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 316 R C 2.139 178.352 176.300 -0.145 0.000 1.123 316 R CA 1.208 57.253 56.100 -0.092 0.000 0.975 316 R CB -0.114 30.157 30.300 -0.048 0.000 0.866 316 R HN 0.237 nan 8.270 nan 0.000 0.446 317 K N -0.527 119.702 120.400 -0.284 0.000 2.284 317 K HA 0.053 4.373 4.320 -0.000 0.000 0.198 317 K C -0.536 175.520 176.600 -0.906 0.000 1.048 317 K CA 0.500 56.425 56.287 -0.603 0.000 0.987 317 K CB 0.508 32.535 32.500 -0.788 0.000 0.800 317 K HN -0.115 nan 8.250 nan 0.000 0.486 318 F N 0.488 120.286 119.950 -0.254 0.000 2.539 318 F HA 0.239 4.766 4.527 -0.000 0.000 0.328 318 F C -0.650 175.196 175.800 0.076 0.000 1.148 318 F CA -1.385 56.535 58.000 -0.133 0.000 0.940 318 F CB 0.809 39.566 39.000 -0.404 0.000 1.194 318 F HN -0.155 nan 8.300 nan 0.000 0.438 319 Y N 2.585 123.011 120.300 0.210 0.000 2.610 319 Y HA 0.250 4.800 4.550 -0.000 0.000 0.332 319 Y C 0.254 176.307 175.900 0.256 0.000 1.201 319 Y CA 0.480 58.712 58.100 0.221 0.000 1.465 319 Y CB 0.504 39.074 38.460 0.184 0.000 1.283 319 Y HN 0.589 nan 8.280 nan 0.000 0.563 320 T N 6.915 121.467 114.554 -0.004 0.000 2.829 320 T HA 0.269 4.619 4.350 -0.000 0.000 0.280 320 T C -1.095 173.437 174.700 -0.280 0.000 0.999 320 T CA -0.875 61.140 62.100 -0.141 0.000 0.983 320 T CB 1.210 69.896 68.868 -0.304 0.000 0.968 320 T HN 0.656 nan 8.240 nan 0.000 0.446 321 E N 2.198 122.082 120.200 -0.527 0.000 2.187 321 E HA 0.466 4.816 4.350 -0.000 0.000 0.268 321 E C -1.470 174.572 176.600 -0.930 0.000 0.896 321 E CA -0.746 55.306 56.400 -0.580 0.000 0.766 321 E CB 0.811 30.047 29.700 -0.773 0.000 1.142 321 E HN 0.426 nan 8.360 nan 0.000 0.408 322 F N 3.145 122.572 119.950 -0.872 0.000 2.332 322 F HA 0.217 4.744 4.527 -0.000 0.000 0.368 322 F C 0.101 175.487 175.800 -0.689 0.000 1.110 322 F CA -0.825 56.432 58.000 -1.238 0.000 1.087 322 F CB 1.195 38.739 39.000 -2.427 0.000 1.235 322 F HN 0.357 nan 8.300 nan 0.000 0.470 323 D N 3.411 123.769 120.400 -0.069 0.000 2.396 323 D HA 0.199 4.839 4.640 -0.000 0.000 0.225 323 D C 1.156 177.699 176.300 0.405 0.000 1.121 323 D CA -0.147 53.934 54.000 0.135 0.000 0.853 323 D CB 0.786 41.623 40.800 0.062 0.000 1.043 323 D HN 0.308 nan 8.370 nan 0.000 0.500 324 R N 2.890 123.641 120.500 0.419 0.000 2.093 324 R HA 0.001 4.341 4.340 -0.000 0.000 0.224 324 R C 1.877 178.338 176.300 0.269 0.000 1.101 324 R CA 0.473 56.824 56.100 0.419 0.000 0.979 324 R CB -0.255 30.347 30.300 0.503 0.000 0.877 324 R HN 0.472 nan 8.270 nan 0.000 0.441 325 R N 0.692 121.312 120.500 0.200 0.000 2.148 325 R HA 0.009 4.349 4.340 -0.000 0.000 0.227 325 R C 0.533 176.881 176.300 0.081 0.000 1.103 325 R CA 1.300 57.471 56.100 0.118 0.000 0.983 325 R CB 0.077 30.427 30.300 0.083 0.000 0.874 325 R HN 0.284 nan 8.270 nan 0.000 0.451 326 N N 0.192 118.941 118.700 0.082 0.000 2.197 326 N HA 0.070 4.810 4.740 -0.000 0.000 0.228 326 N C -0.926 174.624 175.510 0.067 0.000 1.212 326 N CA -0.300 52.773 53.050 0.037 0.000 0.883 326 N CB 0.629 39.095 38.487 -0.036 0.000 1.107 326 N HN 0.091 nan 8.380 nan 0.000 0.519 327 N N 2.170 120.950 118.700 0.133 0.000 2.678 327 N HA -0.187 4.553 4.740 -0.000 0.000 0.268 327 N C -0.938 174.658 175.510 0.144 0.000 1.010 327 N CA 1.194 54.325 53.050 0.135 0.000 0.784 327 N CB -0.588 37.911 38.487 0.020 0.000 0.905 327 N HN 0.577 nan 8.380 nan 0.000 0.552 328 R N -1.041 119.594 120.500 0.225 0.000 2.680 328 R HA 0.705 5.045 4.340 -0.000 0.000 0.269 328 R C -0.861 175.538 176.300 0.165 0.000 1.026 328 R CA -0.784 55.420 56.100 0.173 0.000 0.889 328 R CB 1.136 31.493 30.300 0.095 0.000 1.241 328 R HN 0.065 nan 8.270 nan 0.000 0.463 329 I N 1.556 122.124 120.570 -0.005 0.000 2.378 329 I HA 0.534 4.704 4.170 -0.000 0.000 0.291 329 I C 0.360 176.165 176.117 -0.521 0.000 0.992 329 I CA -0.808 60.236 61.300 -0.426 0.000 1.154 329 I CB 2.164 39.805 38.000 -0.598 0.000 1.315 329 I HN 0.890 nan 8.210 nan 0.000 0.448 330 G N 5.261 113.642 108.800 -0.698 0.000 2.477 330 G HA2 0.704 4.664 3.960 -0.000 0.000 0.304 330 G HA3 0.704 4.664 3.960 -0.000 0.000 0.304 330 G C -1.217 173.321 174.900 -0.603 0.000 1.175 330 G CA -0.284 44.357 45.100 -0.764 0.000 0.907 330 G HN 0.449 nan 8.290 nan 0.000 0.509 331 F N -0.286 119.722 119.950 0.096 0.000 2.596 331 F HA 0.604 5.131 4.527 -0.000 0.000 0.311 331 F C 0.181 176.053 175.800 0.119 0.000 1.116 331 F CA -0.701 57.379 58.000 0.133 0.000 0.957 331 F CB 2.737 41.710 39.000 -0.044 0.000 1.250 331 F HN 0.751 nan 8.300 nan 0.000 0.444 332 A N 3.506 126.466 122.820 0.233 0.000 2.539 332 A HA 0.655 4.975 4.320 -0.000 0.000 0.296 332 A C -1.634 176.084 177.584 0.223 0.000 1.073 332 A CA -0.729 51.280 52.037 -0.046 0.000 0.700 332 A CB 1.733 20.210 19.000 -0.871 0.000 1.296 332 A HN 0.837 nan 8.150 nan 0.000 0.405 333 L N 1.804 123.132 121.223 0.176 0.000 2.490 333 L HA 0.407 4.747 4.340 -0.000 0.000 0.274 333 L C 0.970 177.866 176.870 0.043 0.000 1.201 333 L CA -0.214 54.666 54.840 0.066 0.000 0.869 333 L CB 0.879 42.936 42.059 -0.003 0.000 1.123 333 L HN 0.962 nan 8.230 nan 0.000 0.484 334 A N 6.432 129.238 122.820 -0.024 0.000 2.406 334 A HA 0.434 4.754 4.320 -0.000 0.000 0.243 334 A C 0.047 177.669 177.584 0.064 0.000 1.082 334 A CA -0.063 52.044 52.037 0.116 0.000 0.786 334 A CB 0.666 19.738 19.000 0.121 0.000 1.029 334 A HN 0.893 nan 8.150 nan 0.000 0.495 335 R N 0.000 120.562 120.500 0.103 0.000 2.786 335 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 335 R CA 0.000 56.106 56.100 0.009 0.000 0.921 335 R CB 0.000 30.230 30.300 -0.117 0.000 0.687 335 R HN 0.000 nan 8.270 nan 0.000 0.535