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 3it8_1_F DATA FIRST_RESID 1 DATA SEQUENCE ITLKYNYTVT LKDDGLYDGV FYDHYNDQLV TKISYNHETR HGNVNFRADW DATA SEQUENCE FNISRSPHTP GNDYNFNFWY SLMKETLEEI NKNDSTKTTS LSLITGCYET DATA SEQUENCE GLLFGSYGYV ETANGPLARY HTGDKRFTKM THKGFPKVGM LTVKNTLWKD DATA SEQUENCE VKAYLGGFEY MGCSLAILDY QKMAKGKIPK DTTPTVKVTG NELEDGNMTL DATA SEQUENCE EcTVNSFYPP DVITKWIESE HFKGEYKYVN GRYYPEWGRK SNYEPGEPGF DATA SEQUENCE PWNIKKDKDA NTYSLTDLVR TTSKMSSQPV cVVFHDTLEA QVYTcSEGc 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.047 176.117 -0.117 0.000 1.063 1 I CA 0.000 61.203 61.300 -0.162 0.000 1.566 1 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 2 T N 3.182 117.594 114.554 -0.236 0.000 2.933 2 T HA 0.716 5.071 4.350 0.009 0.000 0.305 2 T C -1.802 172.853 174.700 -0.075 0.000 1.092 2 T CA -0.446 61.601 62.100 -0.089 0.000 1.008 2 T CB 2.120 70.939 68.868 -0.082 0.000 1.102 2 T HN 0.605 nan 8.240 nan 0.000 0.469 3 L N 3.621 124.862 121.223 0.031 0.000 2.404 3 L HA 0.700 5.046 4.340 0.009 0.000 0.272 3 L C -0.894 176.015 176.870 0.065 0.000 0.980 3 L CA -0.359 54.488 54.840 0.013 0.000 0.836 3 L CB 1.273 43.258 42.059 -0.123 0.000 1.238 3 L HN 0.535 nan 8.230 nan 0.000 0.408 4 K N 4.009 124.522 120.400 0.188 0.000 2.397 4 K HA 0.524 4.850 4.320 0.009 0.000 0.253 4 K C -1.882 174.989 176.600 0.450 0.000 0.932 4 K CA -0.642 55.820 56.287 0.292 0.000 0.795 4 K CB 1.345 34.017 32.500 0.287 0.000 1.159 4 K HN 0.416 nan 8.250 nan 0.000 0.424 5 Y N 2.104 122.517 120.300 0.188 0.000 2.335 5 Y HA 0.350 4.901 4.550 0.002 0.000 0.338 5 Y C -0.145 175.777 175.900 0.035 0.000 0.977 5 Y CA -1.512 56.636 58.100 0.081 0.000 1.114 5 Y CB 1.693 40.329 38.460 0.293 0.000 1.182 5 Y HN 0.561 nan 8.280 nan 0.000 0.463 6 N N 3.413 122.064 118.700 -0.082 0.000 2.491 6 N HA 0.251 4.997 4.740 0.009 0.000 0.274 6 N C -2.074 173.424 175.510 -0.020 0.000 1.023 6 N CA -0.512 52.556 53.050 0.029 0.000 0.902 6 N CB 0.499 39.043 38.487 0.095 0.000 1.267 6 N HN 0.371 nan 8.380 nan 0.000 0.503 7 Y N 1.254 121.658 120.300 0.173 0.000 2.341 7 Y HA 0.484 5.037 4.550 0.005 0.000 0.337 7 Y C 0.218 176.206 175.900 0.146 0.000 1.014 7 Y CA -0.469 57.764 58.100 0.221 0.000 1.111 7 Y CB 2.117 40.639 38.460 0.104 0.000 1.194 7 Y HN 0.255 nan 8.280 nan 0.000 0.462 8 T N 3.327 118.078 114.554 0.328 0.000 2.991 8 T HA 0.494 4.849 4.350 0.009 0.000 0.303 8 T C -1.020 173.833 174.700 0.255 0.000 1.015 8 T CA -0.804 61.444 62.100 0.247 0.000 1.007 8 T CB 0.957 69.959 68.868 0.223 0.000 1.034 8 T HN 0.487 nan 8.240 nan 0.000 0.446 9 V N 1.100 121.132 119.914 0.197 0.000 2.513 9 V HA 0.957 5.083 4.120 0.009 0.000 0.299 9 V C -0.429 175.791 176.094 0.211 0.000 1.035 9 V CA -0.474 61.954 62.300 0.213 0.000 0.889 9 V CB 1.584 33.443 31.823 0.060 0.000 0.988 9 V HN 0.871 nan 8.190 nan 0.000 0.440 10 T N 4.682 119.381 114.554 0.241 0.000 2.907 10 T HA 0.494 4.849 4.350 0.009 0.000 0.292 10 T C 0.625 175.386 174.700 0.102 0.000 1.043 10 T CA -0.542 61.658 62.100 0.168 0.000 1.003 10 T CB 2.138 71.090 68.868 0.139 0.000 1.084 10 T HN 0.672 nan 8.240 nan 0.000 0.483 11 L N 0.793 122.002 121.223 -0.024 0.000 2.554 11 L HA 0.082 4.427 4.340 0.009 0.000 0.226 11 L C 1.078 177.844 176.870 -0.172 0.000 1.137 11 L CA 0.578 55.249 54.840 -0.281 0.000 0.863 11 L CB -0.158 41.752 42.059 -0.249 0.000 0.985 11 L HN 0.660 nan 8.230 nan 0.000 0.451 12 K N 0.501 120.875 120.400 -0.044 0.000 2.104 12 K HA -0.284 4.041 4.320 0.009 0.000 0.393 12 K C 0.644 177.219 176.600 -0.042 0.000 1.666 12 K CA 1.558 57.837 56.287 -0.015 0.000 0.850 12 K CB -0.912 31.590 32.500 0.003 0.000 1.151 12 K HN 0.486 nan 8.250 nan 0.000 0.823 13 D N 0.626 121.008 120.400 -0.029 0.000 1.409 13 D HA -0.055 4.591 4.640 0.009 0.000 0.332 13 D C -0.057 176.210 176.300 -0.055 0.000 1.243 13 D CA 1.059 55.040 54.000 -0.032 0.000 1.026 13 D CB -0.173 40.615 40.800 -0.020 0.000 1.894 13 D HN 0.469 nan 8.370 nan 0.000 0.621 14 D N -1.202 119.168 120.400 -0.049 0.000 2.303 14 D HA 0.592 5.238 4.640 0.009 0.000 0.236 14 D C 0.475 176.735 176.300 -0.065 0.000 1.068 14 D CA 0.276 54.241 54.000 -0.057 0.000 0.830 14 D CB 1.576 42.355 40.800 -0.036 0.000 1.109 14 D HN 0.636 nan 8.370 nan 0.000 0.496 15 G N 1.219 109.964 108.800 -0.092 0.000 2.013 15 G HA2 -0.118 3.848 3.960 0.009 0.000 0.076 15 G HA3 -0.118 3.848 3.960 0.009 0.000 0.076 15 G C -0.646 174.194 174.900 -0.101 0.000 1.053 15 G CA -0.767 44.289 45.100 -0.074 0.000 1.230 15 G HN 0.430 nan 8.290 nan 0.000 0.431 16 L N 0.349 121.533 121.223 -0.064 0.000 2.476 16 L HA 0.563 4.908 4.340 0.009 0.000 0.255 16 L C -0.156 176.726 176.870 0.020 0.000 1.218 16 L CA -0.488 54.382 54.840 0.051 0.000 0.819 16 L CB 0.126 42.144 42.059 -0.070 0.000 1.119 16 L HN 0.426 nan 8.230 nan 0.000 0.485 17 Y N -0.595 119.860 120.300 0.258 0.000 2.328 17 Y HA 0.280 4.836 4.550 0.010 0.000 0.337 17 Y C 0.045 176.211 175.900 0.443 0.000 0.966 17 Y CA -0.715 57.532 58.100 0.244 0.000 1.136 17 Y CB 0.992 39.516 38.460 0.107 0.000 1.170 17 Y HN 0.433 nan 8.280 nan 0.000 0.470 18 D N 1.672 122.362 120.400 0.483 0.000 2.312 18 D HA 0.518 5.163 4.640 0.009 0.000 0.248 18 D C -0.021 176.585 176.300 0.510 0.000 1.086 18 D CA 0.035 54.342 54.000 0.512 0.000 0.948 18 D CB 1.935 42.948 40.800 0.356 0.000 1.162 18 D HN 0.793 nan 8.370 nan 0.000 0.446 19 G N -0.472 108.626 108.800 0.496 0.000 2.687 19 G HA2 0.573 4.539 3.960 0.009 0.000 0.301 19 G HA3 0.573 4.539 3.960 0.009 0.000 0.301 19 G C -0.863 174.335 174.900 0.498 0.000 1.416 19 G CA -0.578 44.865 45.100 0.572 0.000 1.005 19 G HN 0.331 nan 8.290 nan 0.000 0.509 20 V N -0.454 119.711 119.914 0.418 0.000 3.078 20 V HA 0.904 5.029 4.120 0.009 0.000 0.311 20 V C -1.339 174.881 176.094 0.210 0.000 1.138 20 V CA -1.372 61.028 62.300 0.167 0.000 1.007 20 V CB 1.912 33.689 31.823 -0.077 0.000 1.045 20 V HN 0.914 nan 8.190 nan 0.000 0.432 21 F N 2.326 122.086 119.950 -0.317 0.000 2.581 21 F HA 0.844 5.379 4.527 0.013 0.000 0.311 21 F C -1.854 173.501 175.800 -0.741 0.000 1.113 21 F CA -0.929 56.816 58.000 -0.424 0.000 0.935 21 F CB 1.925 40.729 39.000 -0.327 0.000 1.232 21 F HN 0.593 nan 8.300 nan 0.000 0.445 22 Y N 3.743 123.168 120.300 -1.459 0.000 2.425 22 Y HA 0.368 4.923 4.550 0.009 0.000 0.344 22 Y C -0.830 174.181 175.900 -1.482 0.000 0.969 22 Y CA -0.950 56.441 58.100 -1.181 0.000 1.052 22 Y CB 1.728 39.859 38.460 -0.549 0.000 1.215 22 Y HN 0.493 nan 8.280 nan 0.000 0.451 23 D N 2.590 122.431 120.400 -0.932 0.000 2.440 23 D HA 0.189 4.834 4.640 0.009 0.000 0.239 23 D C -1.193 174.941 176.300 -0.276 0.000 1.084 23 D CA -0.313 53.399 54.000 -0.479 0.000 0.843 23 D CB 0.478 41.084 40.800 -0.322 0.000 1.097 23 D HN 0.610 nan 8.370 nan 0.000 0.531 24 H N 3.418 122.546 119.070 0.096 0.000 2.505 24 H HA 0.149 4.710 4.556 0.010 0.000 0.338 24 H C -1.058 174.387 175.328 0.196 0.000 1.057 24 H CA -0.495 55.630 56.048 0.130 0.000 1.202 24 H CB 1.407 31.201 29.762 0.052 0.000 1.466 24 H HN 0.413 nan 8.280 nan 0.000 0.499 25 Y N 5.392 125.868 120.300 0.293 0.000 2.369 25 Y HA 0.118 4.674 4.550 0.010 0.000 0.337 25 Y C 0.354 176.403 175.900 0.248 0.000 0.961 25 Y CA -0.562 57.689 58.100 0.250 0.000 1.186 25 Y CB -0.043 38.700 38.460 0.472 0.000 1.139 25 Y HN 0.779 nan 8.280 nan 0.000 0.494 26 N N 2.135 120.621 118.700 -0.357 0.000 1.217 26 N HA -0.303 4.443 4.740 0.009 0.000 0.134 26 N C 0.152 175.627 175.510 -0.059 0.000 0.831 26 N CA 1.895 54.770 53.050 -0.290 0.000 0.924 26 N CB -0.898 37.407 38.487 -0.303 0.000 1.146 26 N HN 0.837 nan 8.380 nan 0.000 0.558 27 D N 0.704 121.121 120.400 0.027 0.000 2.342 27 D HA 0.038 4.683 4.640 0.009 0.000 0.221 27 D C -0.309 176.123 176.300 0.220 0.000 1.101 27 D CA 0.375 54.416 54.000 0.070 0.000 0.837 27 D CB -0.168 40.704 40.800 0.120 0.000 0.938 27 D HN 0.273 nan 8.370 nan 0.000 0.508 28 Q N 1.020 121.029 119.800 0.348 0.000 2.322 28 Q HA 0.257 4.603 4.340 0.009 0.000 0.256 28 Q C -0.213 176.090 176.000 0.505 0.000 0.960 28 Q CA -0.899 55.184 55.803 0.467 0.000 0.934 28 Q CB 2.065 31.187 28.738 0.640 0.000 1.200 28 Q HN 0.255 nan 8.270 nan 0.000 0.435 29 L N 3.539 124.976 121.223 0.356 0.000 2.455 29 L HA -0.003 4.342 4.340 0.009 0.000 0.272 29 L C 0.367 177.333 176.870 0.159 0.000 1.174 29 L CA 0.641 55.515 54.840 0.057 0.000 0.869 29 L CB 0.691 42.642 42.059 -0.180 0.000 1.130 29 L HN 0.495 nan 8.230 nan 0.000 0.474 30 V N 2.872 122.801 119.914 0.024 0.000 3.048 30 V HA 0.265 4.390 4.120 0.009 0.000 0.241 30 V C 0.553 176.653 176.094 0.009 0.000 1.129 30 V CA 0.876 63.146 62.300 -0.050 0.000 1.128 30 V CB 0.429 32.136 31.823 -0.193 0.000 0.849 30 V HN 0.885 nan 8.190 nan 0.000 0.475 31 T N 0.728 115.261 114.554 -0.035 0.000 3.041 31 T HA 0.420 4.775 4.350 0.009 0.000 0.321 31 T C -1.086 173.533 174.700 -0.136 0.000 1.184 31 T CA -0.559 61.529 62.100 -0.019 0.000 1.050 31 T CB 2.713 71.530 68.868 -0.085 0.000 1.159 31 T HN 0.201 nan 8.240 nan 0.000 0.469 32 K N 3.162 123.539 120.400 -0.039 0.000 2.397 32 K HA 0.779 5.104 4.320 0.009 0.000 0.253 32 K C -1.561 174.916 176.600 -0.204 0.000 0.932 32 K CA -0.741 55.426 56.287 -0.199 0.000 0.795 32 K CB 1.262 33.721 32.500 -0.068 0.000 1.159 32 K HN 0.565 nan 8.250 nan 0.000 0.424 33 I N 2.606 122.983 120.570 -0.321 0.000 2.619 33 I HA 0.275 4.451 4.170 0.009 0.000 0.292 33 I C -0.861 174.948 176.117 -0.513 0.000 1.100 33 I CA -0.668 60.381 61.300 -0.418 0.000 1.043 33 I CB 2.442 40.115 38.000 -0.544 0.000 1.239 33 I HN 0.740 nan 8.210 nan 0.000 0.420 34 S N 3.918 119.337 115.700 -0.469 0.000 2.569 34 S HA 0.479 4.954 4.470 0.009 0.000 0.280 34 S C -1.082 173.378 174.600 -0.234 0.000 1.111 34 S CA -0.775 57.267 58.200 -0.262 0.000 0.887 34 S CB 1.685 64.822 63.200 -0.106 0.000 1.095 34 S HN 0.485 nan 8.310 nan 0.000 0.476 35 Y N 3.096 123.316 120.300 -0.134 0.000 2.480 35 Y HA 0.309 4.864 4.550 0.008 0.000 0.341 35 Y C 0.388 176.119 175.900 -0.283 0.000 1.031 35 Y CA -0.384 57.584 58.100 -0.220 0.000 1.295 35 Y CB 0.405 38.538 38.460 -0.544 0.000 1.162 35 Y HN 0.832 nan 8.280 nan 0.000 0.523 36 N N 5.469 123.737 118.700 -0.720 0.000 2.406 36 N HA -0.010 4.735 4.740 0.009 0.000 0.251 36 N C 0.733 175.771 175.510 -0.786 0.000 1.069 36 N CA 0.160 52.889 53.050 -0.534 0.000 0.947 36 N CB 0.241 38.541 38.487 -0.311 0.000 1.111 36 N HN 0.829 nan 8.380 nan 0.000 0.497 37 H N 2.232 121.113 119.070 -0.316 0.000 2.457 37 H HA -0.088 4.474 4.556 0.011 0.000 0.294 37 H C 1.132 176.382 175.328 -0.131 0.000 1.064 37 H CA 0.984 56.939 56.048 -0.155 0.000 1.330 37 H CB 0.621 30.402 29.762 0.032 0.000 1.395 37 H HN 0.713 nan 8.280 nan 0.000 0.541 38 E N 0.268 120.439 120.200 -0.049 0.000 2.028 38 E HA -0.100 4.255 4.350 0.009 0.000 0.190 38 E C 1.732 178.248 176.600 -0.140 0.000 0.984 38 E CA 1.349 57.713 56.400 -0.060 0.000 0.800 38 E CB 0.314 29.980 29.700 -0.058 0.000 0.758 38 E HN 0.221 nan 8.360 nan 0.000 0.448 39 T N 0.153 114.553 114.554 -0.257 0.000 2.985 39 T HA -0.015 4.340 4.350 0.009 0.000 0.266 39 T C 0.341 174.786 174.700 -0.426 0.000 1.076 39 T CA 0.513 62.375 62.100 -0.397 0.000 1.135 39 T CB 0.111 68.600 68.868 -0.632 0.000 0.890 39 T HN 0.127 nan 8.240 nan 0.000 0.480 40 R N 1.377 121.610 120.500 -0.445 0.000 3.762 40 R HA -0.110 4.235 4.340 0.009 0.000 0.328 40 R C -0.113 176.109 176.300 -0.130 0.000 1.164 40 R CA 0.880 56.806 56.100 -0.290 0.000 0.861 40 R CB -2.969 27.328 30.300 -0.004 0.000 1.408 40 R HN 0.916 nan 8.270 nan 0.000 0.502 41 H N -4.405 114.438 119.070 -0.378 0.000 2.981 41 H HA 0.621 5.185 4.556 0.012 0.000 0.327 41 H C 0.128 175.363 175.328 -0.155 0.000 1.342 41 H CA -0.709 55.303 56.048 -0.061 0.000 1.123 41 H CB 1.201 30.969 29.762 0.010 0.000 1.851 41 H HN 0.103 nan 8.280 nan 0.000 0.531 42 G N 0.326 109.253 108.800 0.212 0.000 2.537 42 G HA2 0.305 4.270 3.960 0.009 0.000 0.273 42 G HA3 0.305 4.270 3.960 0.009 0.000 0.273 42 G C -0.771 173.991 174.900 -0.230 0.000 1.189 42 G CA -0.651 44.379 45.100 -0.117 0.000 0.881 42 G HN 0.655 nan 8.290 nan 0.000 0.535 43 N N -0.760 117.771 118.700 -0.282 0.000 2.235 43 N HA 0.278 5.023 4.740 0.009 0.000 0.293 43 N C -0.842 174.539 175.510 -0.215 0.000 1.083 43 N CA -0.501 52.432 53.050 -0.195 0.000 0.801 43 N CB 2.466 40.890 38.487 -0.105 0.000 1.559 43 N HN 0.193 nan 8.380 nan 0.000 0.472 44 V N 3.034 122.854 119.914 -0.155 0.000 2.427 44 V HA 0.120 4.246 4.120 0.009 0.000 0.268 44 V C 1.146 177.191 176.094 -0.081 0.000 1.046 44 V CA -0.182 62.046 62.300 -0.120 0.000 0.970 44 V CB 0.261 32.038 31.823 -0.077 0.000 1.001 44 V HN 0.552 nan 8.190 nan 0.000 0.476 45 N N 3.552 122.216 118.700 -0.059 0.000 2.402 45 N HA 0.111 4.856 4.740 0.009 0.000 0.174 45 N C -0.065 175.500 175.510 0.091 0.000 1.027 45 N CA 0.675 53.727 53.050 0.003 0.000 0.891 45 N CB 0.538 39.029 38.487 0.006 0.000 1.016 45 N HN 0.599 nan 8.380 nan 0.000 0.439 46 F N 0.452 120.358 119.950 -0.073 0.000 2.588 46 F HA 0.561 5.093 4.527 0.008 0.000 0.310 46 F C -1.132 174.630 175.800 -0.063 0.000 1.082 46 F CA -1.113 56.855 58.000 -0.052 0.000 0.929 46 F CB 1.828 40.807 39.000 -0.035 0.000 1.254 46 F HN -0.318 nan 8.300 nan 0.000 0.455 47 R N 3.990 123.938 120.500 -0.919 0.000 2.518 47 R HA 0.691 5.037 4.340 0.009 0.000 0.287 47 R C -1.545 174.275 176.300 -0.800 0.000 1.135 47 R CA -0.348 55.425 56.100 -0.545 0.000 0.967 47 R CB 1.339 31.476 30.300 -0.271 0.000 1.212 47 R HN 0.862 nan 8.270 nan 0.000 0.422 48 A N 3.080 125.614 122.820 -0.476 0.000 2.540 48 A HA 0.055 4.380 4.320 0.009 0.000 0.239 48 A C 0.821 178.172 177.584 -0.388 0.000 1.061 48 A CA 0.508 52.307 52.037 -0.397 0.000 0.758 48 A CB 0.160 18.798 19.000 -0.604 0.000 0.991 48 A HN 0.944 nan 8.150 nan 0.000 0.502 49 D N 2.507 122.789 120.400 -0.197 0.000 2.218 49 D HA -0.204 4.442 4.640 0.009 0.000 0.204 49 D C 1.354 177.672 176.300 0.029 0.000 0.976 49 D CA 1.647 55.609 54.000 -0.064 0.000 0.853 49 D CB -0.315 40.512 40.800 0.045 0.000 0.939 49 D HN 0.925 nan 8.370 nan 0.000 0.481 50 W N 0.012 121.370 121.300 0.096 0.000 3.047 50 W HA 0.259 4.924 4.660 0.008 0.000 0.250 50 W C -0.180 176.416 176.519 0.129 0.000 1.314 50 W CA -0.892 56.512 57.345 0.099 0.000 1.540 50 W CB -0.817 28.714 29.460 0.119 0.000 1.127 50 W HN -0.270 nan 8.180 nan 0.000 0.679 51 F N 4.470 124.177 119.950 -0.405 0.000 2.334 51 F HA 0.328 4.859 4.527 0.005 0.000 0.367 51 F C 0.112 175.772 175.800 -0.233 0.000 1.115 51 F CA -1.331 56.433 58.000 -0.394 0.000 1.116 51 F CB 0.232 38.784 39.000 -0.747 0.000 1.230 51 F HN -0.234 nan 8.300 nan 0.000 0.484 52 N N 7.349 125.709 118.700 -0.566 0.000 2.521 52 N HA 0.035 4.781 4.740 0.009 0.000 0.236 52 N C 1.257 176.280 175.510 -0.813 0.000 1.067 52 N CA 0.036 52.794 53.050 -0.487 0.000 0.939 52 N CB 0.576 38.898 38.487 -0.276 0.000 1.201 52 N HN 0.957 nan 8.380 nan 0.000 0.511 53 I N 2.678 122.786 120.570 -0.770 0.000 2.623 53 I HA -0.257 3.918 4.170 0.009 0.000 0.261 53 I C 1.403 177.280 176.117 -0.399 0.000 1.204 53 I CA 0.934 61.835 61.300 -0.665 0.000 1.444 53 I CB 0.238 38.113 38.000 -0.208 0.000 1.094 53 I HN 0.450 nan 8.210 nan 0.000 0.451 54 S N 0.217 115.728 115.700 -0.315 0.000 2.453 54 S HA 0.004 4.479 4.470 0.009 0.000 0.231 54 S C 1.677 176.154 174.600 -0.205 0.000 1.005 54 S CA 0.572 58.646 58.200 -0.211 0.000 0.949 54 S CB -0.128 62.976 63.200 -0.161 0.000 0.774 54 S HN 0.459 nan 8.310 nan 0.000 0.510 55 R N 0.773 121.112 120.500 -0.268 0.000 2.334 55 R HA 0.221 4.567 4.340 0.009 0.000 0.220 55 R C 0.274 176.462 176.300 -0.186 0.000 0.917 55 R CA 0.090 56.069 56.100 -0.201 0.000 1.073 55 R CB 0.225 30.412 30.300 -0.188 0.000 1.056 55 R HN 0.076 nan 8.270 nan 0.000 0.506 56 S N 0.930 116.496 115.700 -0.223 0.000 2.060 56 S HA 0.275 4.751 4.470 0.009 0.000 0.156 56 S C -2.043 172.535 174.600 -0.037 0.000 1.690 56 S CA -1.675 56.474 58.200 -0.085 0.000 1.238 56 S CB 0.814 63.958 63.200 -0.092 0.000 1.150 56 S HN -0.069 nan 8.310 nan 0.000 0.437 57 P HA -0.141 nan 4.420 nan 0.000 0.218 57 P C 0.662 177.796 177.300 -0.276 0.000 1.146 57 P CA 1.250 64.210 63.100 -0.232 0.000 0.820 57 P CB 0.006 31.497 31.700 -0.350 0.000 0.778 58 H N -2.776 116.375 119.070 0.136 0.000 2.529 58 H HA 0.210 4.779 4.556 0.023 0.000 0.277 58 H C 0.154 175.671 175.328 0.314 0.000 1.004 58 H CA 0.437 56.608 56.048 0.205 0.000 1.167 58 H CB -0.205 29.677 29.762 0.200 0.000 1.445 58 H HN 0.061 nan 8.280 nan 0.000 0.554 59 T N 3.892 118.646 114.554 0.333 0.000 2.780 59 T HA 0.194 4.550 4.350 0.009 0.000 0.294 59 T C -2.186 172.541 174.700 0.046 0.000 0.949 59 T CA -1.255 61.047 62.100 0.337 0.000 1.074 59 T CB 1.445 70.504 68.868 0.319 0.000 0.910 59 T HN 0.073 nan 8.240 nan 0.000 0.501 60 P HA 0.127 nan 4.420 nan 0.000 0.263 60 P C 0.521 177.656 177.300 -0.275 0.000 1.175 60 P CA 0.101 63.120 63.100 -0.135 0.000 0.761 60 P CB 0.355 31.969 31.700 -0.144 0.000 0.794 61 G N 1.770 110.462 108.800 -0.180 0.000 2.563 61 G HA2 0.233 4.198 3.960 0.009 0.000 0.283 61 G HA3 0.233 4.198 3.960 0.009 0.000 0.283 61 G C -0.274 174.529 174.900 -0.162 0.000 1.309 61 G CA -0.628 44.371 45.100 -0.169 0.000 1.022 61 G HN 0.609 nan 8.290 nan 0.000 0.501 62 N N 0.226 118.858 118.700 -0.113 0.000 2.738 62 N HA -0.142 4.603 4.740 0.009 0.000 0.249 62 N C -0.589 174.900 175.510 -0.035 0.000 1.047 62 N CA 1.072 54.078 53.050 -0.073 0.000 0.707 62 N CB -1.275 37.165 38.487 -0.079 0.000 0.937 62 N HN 0.692 nan 8.380 nan 0.000 0.545 63 D N -0.736 119.642 120.400 -0.038 0.000 2.803 63 D HA -0.258 4.388 4.640 0.009 0.000 0.233 63 D C -0.197 176.221 176.300 0.197 0.000 1.182 63 D CA 1.129 55.184 54.000 0.091 0.000 0.726 63 D CB -1.281 39.545 40.800 0.044 0.000 0.987 63 D HN 0.633 nan 8.370 nan 0.000 0.412 64 Y N -1.488 118.696 120.300 -0.193 0.000 3.825 64 Y HA -0.381 4.184 4.550 0.025 0.000 0.221 64 Y C 0.960 176.822 175.900 -0.064 0.000 1.195 64 Y CA 0.885 58.828 58.100 -0.262 0.000 1.699 64 Y CB -2.855 35.112 38.460 -0.821 0.000 1.531 64 Y HN 0.521 nan 8.280 nan 0.000 0.640 65 N N -2.729 115.970 118.700 -0.002 0.000 2.721 65 N HA -0.306 4.440 4.740 0.009 0.000 0.249 65 N C 0.914 176.551 175.510 0.211 0.000 1.072 65 N CA 0.595 53.599 53.050 -0.076 0.000 0.710 65 N CB -1.182 37.004 38.487 -0.503 0.000 0.993 65 N HN 0.561 nan 8.380 nan 0.000 0.547 66 F N 1.408 121.447 119.950 0.149 0.000 2.069 66 F HA -0.184 4.346 4.527 0.005 0.000 0.298 66 F C 2.039 177.988 175.800 0.248 0.000 1.113 66 F CA 1.767 59.911 58.000 0.241 0.000 1.214 66 F CB -0.096 38.965 39.000 0.102 0.000 0.978 66 F HN 0.158 nan 8.300 nan 0.000 0.474 67 N N 0.282 119.142 118.700 0.267 0.000 2.104 67 N HA -0.264 4.481 4.740 0.009 0.000 0.190 67 N C 1.878 177.412 175.510 0.039 0.000 1.024 67 N CA 1.769 54.932 53.050 0.188 0.000 0.853 67 N CB -1.172 37.446 38.487 0.218 0.000 1.008 67 N HN 0.447 nan 8.380 nan 0.000 0.424 68 F N 0.391 120.259 119.950 -0.135 0.000 2.046 68 F HA -0.178 4.363 4.527 0.024 0.000 0.297 68 F C 2.103 177.687 175.800 -0.359 0.000 1.123 68 F CA 1.540 59.370 58.000 -0.283 0.000 1.199 68 F CB -0.656 38.073 39.000 -0.451 0.000 0.972 68 F HN 0.020 nan 8.300 nan 0.000 0.474 69 W N -1.072 120.068 121.300 -0.267 0.000 2.355 69 W HA -0.205 4.457 4.660 0.002 0.000 0.309 69 W C 2.525 178.749 176.519 -0.491 0.000 1.206 69 W CA 1.480 58.544 57.345 -0.468 0.000 1.284 69 W CB -1.166 27.973 29.460 -0.535 0.000 1.145 69 W HN 0.224 nan 8.180 nan 0.000 0.502 70 Y N 1.080 121.131 120.300 -0.416 0.000 2.081 70 Y HA -0.390 4.165 4.550 0.007 0.000 0.280 70 Y C 2.738 178.410 175.900 -0.381 0.000 1.163 70 Y CA 2.411 60.219 58.100 -0.487 0.000 1.135 70 Y CB -1.157 36.873 38.460 -0.718 0.000 0.970 70 Y HN -0.104 nan 8.280 nan 0.000 0.498 71 S N -0.322 115.128 115.700 -0.418 0.000 2.353 71 S HA -0.199 4.276 4.470 0.009 0.000 0.222 71 S C 2.023 176.333 174.600 -0.482 0.000 1.035 71 S CA 1.528 59.463 58.200 -0.441 0.000 1.025 71 S CB -0.871 62.192 63.200 -0.229 0.000 0.902 71 S HN 0.480 nan 8.310 nan 0.000 0.440 72 L N 1.147 122.052 121.223 -0.529 0.000 2.141 72 L HA 0.171 4.516 4.340 0.009 0.000 0.209 72 L C 2.233 178.923 176.870 -0.301 0.000 1.094 72 L CA 1.726 56.292 54.840 -0.457 0.000 0.763 72 L CB -0.606 41.033 42.059 -0.699 0.000 0.908 72 L HN 0.409 nan 8.230 nan 0.000 0.437 73 M N -1.111 118.315 119.600 -0.290 0.000 2.236 73 M HA -0.151 4.334 4.480 0.009 0.000 0.266 73 M C 2.237 178.351 176.300 -0.311 0.000 1.070 73 M CA 1.307 56.483 55.300 -0.207 0.000 1.137 73 M CB -0.288 32.228 32.600 -0.140 0.000 1.378 73 M HN 0.195 nan 8.290 nan 0.000 0.426 74 K N 0.958 121.041 120.400 -0.527 0.000 2.026 74 K HA -0.231 4.095 4.320 0.009 0.000 0.208 74 K C 1.878 178.170 176.600 -0.513 0.000 1.048 74 K CA 1.683 57.570 56.287 -0.667 0.000 0.929 74 K CB -0.101 31.845 32.500 -0.923 0.000 0.713 74 K HN 0.310 nan 8.250 nan 0.000 0.439 75 E N -0.294 119.673 120.200 -0.388 0.000 2.058 75 E HA -0.174 4.181 4.350 0.009 0.000 0.194 75 E C 1.615 178.102 176.600 -0.189 0.000 0.997 75 E CA 1.879 58.121 56.400 -0.263 0.000 0.801 75 E CB -0.011 29.564 29.700 -0.209 0.000 0.746 75 E HN 0.334 nan 8.360 nan 0.000 0.450 76 T N 1.638 116.094 114.554 -0.163 0.000 2.788 76 T HA -0.166 4.190 4.350 0.009 0.000 0.268 76 T C 1.737 176.391 174.700 -0.077 0.000 1.044 76 T CA 1.079 63.121 62.100 -0.096 0.000 1.139 76 T CB -0.237 68.586 68.868 -0.074 0.000 0.867 76 T HN 0.113 nan 8.240 nan 0.000 0.454 77 L N 1.443 122.605 121.223 -0.102 0.000 2.056 77 L HA 0.009 4.355 4.340 0.009 0.000 0.207 77 L C 2.228 179.098 176.870 -0.001 0.000 1.078 77 L CA 1.701 56.526 54.840 -0.026 0.000 0.749 77 L CB -0.763 41.306 42.059 0.017 0.000 0.901 77 L HN 0.254 nan 8.230 nan 0.000 0.433 78 E N -0.651 119.499 120.200 -0.083 0.000 2.051 78 E HA -0.213 4.143 4.350 0.009 0.000 0.192 78 E C 1.975 178.570 176.600 -0.009 0.000 0.991 78 E CA 1.344 57.726 56.400 -0.030 0.000 0.799 78 E CB -0.092 29.540 29.700 -0.114 0.000 0.748 78 E HN 0.518 nan 8.360 nan 0.000 0.449 79 E N 0.732 120.911 120.200 -0.034 0.000 2.077 79 E HA -0.172 4.183 4.350 0.009 0.000 0.193 79 E C 2.216 178.815 176.600 -0.001 0.000 0.989 79 E CA 0.789 57.178 56.400 -0.018 0.000 0.800 79 E CB -0.278 29.407 29.700 -0.027 0.000 0.746 79 E HN 0.370 nan 8.360 nan 0.000 0.452 80 I N 1.803 122.375 120.570 0.004 0.000 2.335 80 I HA -0.252 3.924 4.170 0.009 0.000 0.251 80 I C 1.621 177.753 176.117 0.025 0.000 1.129 80 I CA 0.853 62.163 61.300 0.017 0.000 1.402 80 I CB -0.274 37.740 38.000 0.023 0.000 1.069 80 I HN 0.020 nan 8.210 nan 0.000 0.424 81 N N 0.782 119.503 118.700 0.035 0.000 2.515 81 N HA -0.067 4.679 4.740 0.009 0.000 0.185 81 N C 1.534 177.062 175.510 0.029 0.000 1.109 81 N CA 0.615 53.690 53.050 0.041 0.000 0.903 81 N CB 0.028 38.555 38.487 0.067 0.000 0.969 81 N HN 0.412 nan 8.380 nan 0.000 0.450 82 K N 0.533 120.946 120.400 0.021 0.000 2.025 82 K HA -0.043 4.283 4.320 0.009 0.000 0.207 82 K C 0.649 177.254 176.600 0.009 0.000 1.049 82 K CA 0.494 56.790 56.287 0.014 0.000 0.933 82 K CB -0.079 32.425 32.500 0.007 0.000 0.714 82 K HN 0.023 nan 8.250 nan 0.000 0.438 83 N N 2.336 121.040 118.700 0.006 0.000 2.402 83 N HA -0.080 4.666 4.740 0.009 0.000 0.259 83 N C 0.050 175.564 175.510 0.007 0.000 1.167 83 N CA 0.343 53.395 53.050 0.003 0.000 0.949 83 N CB 0.639 39.124 38.487 -0.002 0.000 1.212 83 N HN 0.068 nan 8.380 nan 0.000 0.493 84 D N 1.644 122.048 120.400 0.007 0.000 2.393 84 D HA -0.138 4.507 4.640 0.009 0.000 0.220 84 D C 0.671 176.976 176.300 0.008 0.000 0.974 84 D CA 0.773 54.779 54.000 0.009 0.000 0.931 84 D CB 0.336 41.140 40.800 0.007 0.000 0.889 84 D HN 0.627 nan 8.370 nan 0.000 0.512 85 S N -1.952 113.751 115.700 0.005 0.000 2.575 85 S HA 0.060 4.536 4.470 0.009 0.000 0.215 85 S C 1.335 175.938 174.600 0.005 0.000 0.966 85 S CA 0.041 58.243 58.200 0.003 0.000 0.911 85 S CB 0.681 63.880 63.200 -0.002 0.000 0.780 85 S HN 0.030 nan 8.310 nan 0.000 0.514 86 T N 0.507 115.066 114.554 0.009 0.000 2.964 86 T HA 0.288 4.643 4.350 0.009 0.000 0.250 86 T C 0.309 175.023 174.700 0.022 0.000 0.982 86 T CA -0.495 61.613 62.100 0.015 0.000 0.959 86 T CB -0.025 68.853 68.868 0.016 0.000 1.141 86 T HN 0.434 nan 8.240 nan 0.000 0.494 87 K N 2.905 123.319 120.400 0.023 0.000 2.454 87 K HA -0.092 4.234 4.320 0.009 0.000 0.261 87 K C -0.966 175.653 176.600 0.032 0.000 1.053 87 K CA 0.859 57.163 56.287 0.029 0.000 1.159 87 K CB -0.000 32.514 32.500 0.023 0.000 0.786 87 K HN 0.156 nan 8.250 nan 0.000 0.485 88 T N 3.364 117.943 114.554 0.042 0.000 2.896 88 T HA 0.170 4.526 4.350 0.009 0.000 0.297 88 T C 0.874 175.604 174.700 0.050 0.000 1.108 88 T CA -0.787 61.340 62.100 0.046 0.000 1.004 88 T CB 1.844 70.744 68.868 0.052 0.000 1.159 88 T HN 0.589 nan 8.240 nan 0.000 0.499 89 T N 1.626 116.207 114.554 0.046 0.000 2.737 89 T HA 0.057 4.412 4.350 0.009 0.000 0.265 89 T C 1.064 175.804 174.700 0.066 0.000 1.038 89 T CA 1.033 63.158 62.100 0.042 0.000 1.144 89 T CB -0.069 68.823 68.868 0.040 0.000 0.866 89 T HN 0.781 nan 8.240 nan 0.000 0.434 90 S N -0.428 115.321 115.700 0.081 0.000 2.671 90 S HA 0.740 5.215 4.470 0.009 0.000 0.277 90 S C -1.768 172.891 174.600 0.098 0.000 1.165 90 S CA -1.102 57.161 58.200 0.104 0.000 0.822 90 S CB 2.065 65.332 63.200 0.112 0.000 1.150 90 S HN 0.116 nan 8.310 nan 0.000 0.479 91 L N 0.768 122.052 121.223 0.102 0.000 2.431 91 L HA 0.842 5.188 4.340 0.009 0.000 0.266 91 L C -1.096 175.833 176.870 0.099 0.000 0.978 91 L CA 0.065 54.954 54.840 0.082 0.000 0.822 91 L CB 2.187 44.274 42.059 0.047 0.000 1.310 91 L HN 0.923 nan 8.230 nan 0.000 0.409 92 S N 3.810 119.570 115.700 0.100 0.000 2.536 92 S HA 0.699 5.174 4.470 0.009 0.000 0.287 92 S C -1.472 173.174 174.600 0.076 0.000 1.101 92 S CA -0.431 57.838 58.200 0.115 0.000 0.950 92 S CB 1.848 65.128 63.200 0.134 0.000 1.056 92 S HN 0.567 nan 8.310 nan 0.000 0.481 93 L N 4.536 125.805 121.223 0.078 0.000 2.295 93 L HA 0.575 4.920 4.340 0.009 0.000 0.281 93 L C -1.403 175.494 176.870 0.045 0.000 1.018 93 L CA -0.347 54.488 54.840 -0.008 0.000 0.841 93 L CB 0.314 42.246 42.059 -0.211 0.000 1.218 93 L HN 0.484 nan 8.230 nan 0.000 0.424 94 I N 4.349 124.835 120.570 -0.140 0.000 2.312 94 I HA 0.466 4.642 4.170 0.009 0.000 0.290 94 I C 0.310 176.412 176.117 -0.026 0.000 1.008 94 I CA -0.124 61.069 61.300 -0.178 0.000 1.226 94 I CB 0.903 38.511 38.000 -0.652 0.000 1.371 94 I HN 0.586 nan 8.210 nan 0.000 0.468 95 T N 3.772 118.467 114.554 0.236 0.000 2.923 95 T HA 0.860 5.216 4.350 0.009 0.000 0.311 95 T C -0.387 174.335 174.700 0.035 0.000 1.183 95 T CA -0.194 62.015 62.100 0.182 0.000 1.020 95 T CB 1.960 70.960 68.868 0.220 0.000 1.165 95 T HN 1.029 nan 8.240 nan 0.000 0.482 96 G N 0.806 109.208 108.800 -0.664 0.000 2.317 96 G HA2 0.506 4.472 3.960 0.009 0.000 0.293 96 G HA3 0.506 4.472 3.960 0.009 0.000 0.293 96 G C -0.772 173.552 174.900 -0.960 0.000 1.287 96 G CA 0.071 44.791 45.100 -0.632 0.000 0.850 96 G HN 1.646 nan 8.290 nan 0.000 0.515 97 C N -1.865 117.191 119.300 -0.406 0.000 3.340 97 C HA 1.045 5.511 4.460 0.009 0.000 0.333 97 C C -1.282 173.785 174.990 0.127 0.000 1.464 97 C CA -0.871 58.027 59.018 -0.200 0.000 1.337 97 C CB 0.864 28.409 27.740 -0.325 0.000 1.740 97 C HN 2.132 nan 8.230 nan 0.000 0.450 98 Y N -1.813 118.502 120.300 0.025 0.000 2.592 98 Y HA 0.776 5.333 4.550 0.011 0.000 0.334 98 Y C -0.982 174.948 175.900 0.051 0.000 1.136 98 Y CA -0.905 57.216 58.100 0.036 0.000 1.042 98 Y CB 1.142 39.639 38.460 0.062 0.000 1.325 98 Y HN 0.812 nan 8.280 nan 0.000 0.457 99 E N 1.764 122.063 120.200 0.165 0.000 2.914 99 E HA 0.266 4.621 4.350 0.009 0.000 0.246 99 E C -1.290 175.381 176.600 0.118 0.000 1.146 99 E CA -0.572 55.895 56.400 0.112 0.000 0.803 99 E CB 1.272 30.987 29.700 0.026 0.000 1.409 99 E HN 0.720 nan 8.360 nan 0.000 0.392 100 T N 1.779 116.460 114.554 0.212 0.000 2.891 100 T HA 0.394 4.749 4.350 0.009 0.000 0.315 100 T C 0.737 175.482 174.700 0.075 0.000 1.054 100 T CA 0.310 62.443 62.100 0.056 0.000 0.958 100 T CB 0.910 69.780 68.868 0.004 0.000 1.008 100 T HN 0.722 nan 8.240 nan 0.000 0.521 101 G N 3.033 111.845 108.800 0.020 0.000 2.591 101 G HA2 -0.288 3.678 3.960 0.009 0.000 0.298 101 G HA3 -0.288 3.678 3.960 0.009 0.000 0.298 101 G C 0.860 175.858 174.900 0.164 0.000 1.195 101 G CA 0.279 45.433 45.100 0.091 0.000 0.989 101 G HN 0.594 nan 8.290 nan 0.000 0.551 102 L N 0.862 122.254 121.223 0.282 0.000 2.240 102 L HA 0.238 4.584 4.340 0.009 0.000 0.211 102 L C 1.594 178.641 176.870 0.295 0.000 1.106 102 L CA 0.200 55.215 54.840 0.292 0.000 0.793 102 L CB -0.484 41.812 42.059 0.396 0.000 0.927 102 L HN 0.308 nan 8.230 nan 0.000 0.446 103 L N 0.584 121.900 121.223 0.156 0.000 2.452 103 L HA 0.185 4.530 4.340 0.009 0.000 0.267 103 L C -0.549 176.486 176.870 0.275 0.000 1.188 103 L CA 0.039 54.918 54.840 0.064 0.000 0.821 103 L CB 0.308 42.264 42.059 -0.173 0.000 1.102 103 L HN -0.013 nan 8.230 nan 0.000 0.470 104 F N -0.347 119.564 119.950 -0.064 0.000 2.672 104 F HA 0.832 5.364 4.527 0.008 0.000 0.311 104 F C -0.393 175.009 175.800 -0.664 0.000 1.113 104 F CA -0.559 57.184 58.000 -0.429 0.000 0.996 104 F CB 1.315 40.158 39.000 -0.262 0.000 1.286 104 F HN 0.590 nan 8.300 nan 0.000 0.441 105 G N 0.677 108.742 108.800 -1.226 0.000 2.430 105 G HA2 0.654 4.619 3.960 0.009 0.000 0.300 105 G HA3 0.654 4.619 3.960 0.009 0.000 0.300 105 G C -1.931 172.659 174.900 -0.516 0.000 1.330 105 G CA -0.399 44.275 45.100 -0.711 0.000 0.813 105 G HN 1.538 nan 8.290 nan 0.000 0.487 106 S N -1.382 114.233 115.700 -0.143 0.000 2.618 106 S HA 0.910 5.386 4.470 0.009 0.000 0.277 106 S C -1.094 173.553 174.600 0.078 0.000 1.138 106 S CA -0.702 57.414 58.200 -0.141 0.000 0.844 106 S CB 1.986 65.045 63.200 -0.235 0.000 1.127 106 S HN 2.013 nan 8.310 nan 0.000 0.474 107 Y N -2.152 118.240 120.300 0.155 0.000 2.625 107 Y HA 0.905 5.463 4.550 0.015 0.000 0.338 107 Y C -0.392 175.641 175.900 0.222 0.000 1.123 107 Y CA -0.936 57.305 58.100 0.235 0.000 1.046 107 Y CB 1.097 39.765 38.460 0.346 0.000 1.299 107 Y HN 1.180 nan 8.280 nan 0.000 0.464 108 G N 1.500 110.575 108.800 0.459 0.000 2.152 108 G HA2 0.492 4.458 3.960 0.009 0.000 0.290 108 G HA3 0.492 4.458 3.960 0.009 0.000 0.290 108 G C -2.187 172.955 174.900 0.404 0.000 1.307 108 G CA -0.682 44.604 45.100 0.310 0.000 1.289 108 G HN 1.071 nan 8.290 nan 0.000 0.612 109 Y N -0.294 120.203 120.300 0.330 0.000 2.615 109 Y HA 0.828 5.384 4.550 0.011 0.000 0.341 109 Y C -1.245 174.803 175.900 0.248 0.000 1.089 109 Y CA -1.879 56.401 58.100 0.301 0.000 1.049 109 Y CB 1.634 40.233 38.460 0.231 0.000 1.296 109 Y HN 0.294 nan 8.280 nan 0.000 0.470 110 V N 2.514 122.652 119.914 0.373 0.000 2.409 110 V HA 0.396 4.522 4.120 0.009 0.000 0.291 110 V C -0.599 175.633 176.094 0.229 0.000 1.020 110 V CA -0.669 61.734 62.300 0.172 0.000 0.848 110 V CB 1.101 32.907 31.823 -0.029 0.000 0.990 110 V HN 0.875 nan 8.190 nan 0.000 0.430 111 E N 2.843 123.187 120.200 0.239 0.000 2.263 111 E HA 0.757 5.112 4.350 0.009 0.000 0.264 111 E C -0.920 175.766 176.600 0.144 0.000 0.923 111 E CA -0.773 55.766 56.400 0.232 0.000 0.802 111 E CB 2.350 32.267 29.700 0.363 0.000 1.228 111 E HN 0.400 nan 8.360 nan 0.000 0.417 112 T N -0.066 114.559 114.554 0.120 0.000 2.940 112 T HA 0.454 4.809 4.350 0.009 0.000 0.288 112 T C 0.870 175.627 174.700 0.095 0.000 1.045 112 T CA 0.015 62.170 62.100 0.091 0.000 1.018 112 T CB 1.483 70.391 68.868 0.067 0.000 1.151 112 T HN 0.628 nan 8.240 nan 0.000 0.529 113 A N 1.379 124.247 122.820 0.081 0.000 2.070 113 A HA -0.076 4.249 4.320 0.009 0.000 0.220 113 A C 1.806 179.429 177.584 0.065 0.000 1.159 113 A CA 1.334 53.415 52.037 0.074 0.000 0.656 113 A CB -0.392 18.645 19.000 0.063 0.000 0.800 113 A HN 0.729 nan 8.150 nan 0.000 0.453 114 N N -0.421 118.315 118.700 0.060 0.000 2.412 114 N HA 0.256 5.002 4.740 0.009 0.000 0.184 114 N C 0.823 176.366 175.510 0.055 0.000 1.101 114 N CA 1.092 54.171 53.050 0.049 0.000 0.881 114 N CB 0.454 38.963 38.487 0.037 0.000 0.969 114 N HN 0.614 nan 8.380 nan 0.000 0.459 115 G N 1.061 109.906 108.800 0.076 0.000 2.347 115 G HA2 -0.073 3.892 3.960 0.009 0.000 0.477 115 G HA3 -0.073 3.892 3.960 0.009 0.000 0.477 115 G C -3.120 171.827 174.900 0.078 0.000 1.349 115 G CA -1.111 44.042 45.100 0.088 0.000 1.000 115 G HN -0.136 nan 8.290 nan 0.000 0.605 116 P HA 0.155 nan 4.420 nan 0.000 0.263 116 P C 0.323 177.605 177.300 -0.029 0.000 1.175 116 P CA 0.157 63.225 63.100 -0.054 0.000 0.761 116 P CB 1.417 32.830 31.700 -0.478 0.000 0.794 117 L N 3.784 125.018 121.223 0.019 0.000 2.783 117 L HA 0.560 4.905 4.340 0.009 0.000 0.174 117 L C 0.425 177.276 176.870 -0.032 0.000 1.235 117 L CA 1.075 55.924 54.840 0.014 0.000 0.862 117 L CB -0.597 41.468 42.059 0.010 0.000 1.249 117 L HN 0.508 nan 8.230 nan 0.000 0.518 118 A N -0.160 122.594 122.820 -0.109 0.000 2.449 118 A HA 0.698 5.023 4.320 0.009 0.000 0.302 118 A C -0.969 176.722 177.584 0.177 0.000 1.048 118 A CA -0.558 51.365 52.037 -0.189 0.000 0.708 118 A CB 1.243 19.673 19.000 -0.951 0.000 1.274 118 A HN 0.228 nan 8.150 nan 0.000 0.410 119 R N 1.462 122.075 120.500 0.188 0.000 2.445 119 R HA 0.483 4.829 4.340 0.009 0.000 0.308 119 R C -1.739 174.571 176.300 0.016 0.000 0.961 119 R CA -0.455 55.749 56.100 0.173 0.000 0.862 119 R CB 0.948 31.229 30.300 -0.032 0.000 1.144 119 R HN 0.773 nan 8.270 nan 0.000 0.447 120 Y N 4.398 124.576 120.300 -0.202 0.000 2.365 120 Y HA 0.214 4.770 4.550 0.010 0.000 0.340 120 Y C -0.739 174.961 175.900 -0.333 0.000 1.016 120 Y CA -0.152 57.625 58.100 -0.540 0.000 1.196 120 Y CB 0.525 38.584 38.460 -0.668 0.000 1.167 120 Y HN 0.545 nan 8.280 nan 0.000 0.509 121 H N 5.002 123.693 119.070 -0.632 0.000 2.519 121 H HA 0.135 4.696 4.556 0.009 0.000 0.316 121 H C 1.048 176.067 175.328 -0.515 0.000 1.065 121 H CA -0.071 55.753 56.048 -0.373 0.000 1.264 121 H CB 1.868 31.520 29.762 -0.184 0.000 1.413 121 H HN 0.808 nan 8.280 nan 0.000 0.465 122 T N 2.794 117.323 114.554 -0.043 0.000 2.759 122 T HA -0.144 4.212 4.350 0.009 0.000 0.269 122 T C 2.056 176.781 174.700 0.042 0.000 1.042 122 T CA 1.653 63.803 62.100 0.083 0.000 1.140 122 T CB -0.047 68.985 68.868 0.272 0.000 0.864 122 T HN 0.820 nan 8.240 nan 0.000 0.455 123 G N 1.399 110.224 108.800 0.040 0.000 2.464 123 G HA2 -0.170 3.795 3.960 0.009 0.000 0.214 123 G HA3 -0.170 3.795 3.960 0.009 0.000 0.214 123 G C 1.244 176.138 174.900 -0.010 0.000 1.218 123 G CA 0.819 45.931 45.100 0.020 0.000 0.794 123 G HN 0.443 nan 8.290 nan 0.000 0.542 124 D N 0.817 121.202 120.400 -0.025 0.000 2.310 124 D HA -0.025 4.620 4.640 0.009 0.000 0.212 124 D C 0.487 176.788 176.300 0.003 0.000 0.965 124 D CA 0.600 54.597 54.000 -0.005 0.000 0.879 124 D CB -0.013 40.794 40.800 0.012 0.000 0.921 124 D HN 0.320 nan 8.370 nan 0.000 0.510 125 K N 0.386 120.733 120.400 -0.089 0.000 3.150 125 K HA -0.230 4.095 4.320 0.009 0.000 0.267 125 K C 0.076 176.777 176.600 0.168 0.000 1.028 125 K CA 0.505 56.777 56.287 -0.024 0.000 0.753 125 K CB -1.184 31.385 32.500 0.115 0.000 1.288 125 K HN 0.455 nan 8.250 nan 0.000 0.473 126 R N -1.628 118.832 120.500 -0.067 0.000 2.728 126 R HA 0.461 4.807 4.340 0.009 0.000 0.274 126 R C -1.257 175.069 176.300 0.043 0.000 1.030 126 R CA -1.113 55.151 56.100 0.274 0.000 0.876 126 R CB 0.634 31.084 30.300 0.249 0.000 1.259 126 R HN -0.101 nan 8.270 nan 0.000 0.468 127 F N 0.455 120.600 119.950 0.325 0.000 2.371 127 F HA 0.506 5.039 4.527 0.010 0.000 0.329 127 F C 0.277 176.198 175.800 0.202 0.000 1.107 127 F CA 0.271 58.372 58.000 0.167 0.000 1.137 127 F CB 2.236 41.211 39.000 -0.042 0.000 1.214 127 F HN 0.417 nan 8.300 nan 0.000 0.536 128 T N 1.214 115.964 114.554 0.326 0.000 2.916 128 T HA 0.320 4.676 4.350 0.009 0.000 0.298 128 T C -1.058 173.851 174.700 0.348 0.000 1.031 128 T CA -1.349 60.994 62.100 0.406 0.000 0.993 128 T CB 1.596 70.701 68.868 0.396 0.000 1.045 128 T HN 0.445 nan 8.240 nan 0.000 0.454 129 K N 2.252 122.955 120.400 0.506 0.000 2.527 129 K HA 0.150 4.476 4.320 0.009 0.000 0.278 129 K C 0.544 177.255 176.600 0.184 0.000 0.981 129 K CA 0.302 56.830 56.287 0.402 0.000 1.009 129 K CB 0.412 33.093 32.500 0.302 0.000 0.895 129 K HN 0.552 nan 8.250 nan 0.000 0.493 130 M N 0.999 120.654 119.600 0.093 0.000 2.337 130 M HA 0.051 4.537 4.480 0.009 0.000 0.256 130 M C -0.366 175.919 176.300 -0.025 0.000 1.075 130 M CA 0.192 55.481 55.300 -0.018 0.000 1.024 130 M CB 0.778 33.290 32.600 -0.146 0.000 1.429 130 M HN 0.763 nan 8.290 nan 0.000 0.497 131 T N -1.168 113.401 114.554 0.024 0.000 2.906 131 T HA 0.249 4.604 4.350 0.009 0.000 0.295 131 T C 0.740 175.468 174.700 0.047 0.000 1.075 131 T CA -0.709 61.414 62.100 0.039 0.000 1.005 131 T CB 1.366 70.208 68.868 -0.043 0.000 1.136 131 T HN 0.275 nan 8.240 nan 0.000 0.498 132 H N 1.139 120.216 119.070 0.012 0.000 2.387 132 H HA -0.017 4.544 4.556 0.009 0.000 0.299 132 H C 1.663 177.001 175.328 0.016 0.000 1.099 132 H CA 1.267 57.324 56.048 0.015 0.000 1.315 132 H CB -0.157 29.608 29.762 0.004 0.000 1.380 132 H HN 0.311 nan 8.280 nan 0.000 0.513 133 K N 1.311 121.280 120.400 -0.717 0.000 2.173 133 K HA -0.040 4.285 4.320 0.009 0.000 0.207 133 K C 0.957 177.457 176.600 -0.167 0.000 1.046 133 K CA 1.165 57.183 56.287 -0.449 0.000 0.929 133 K CB -0.540 31.711 32.500 -0.416 0.000 0.720 133 K HN 0.803 nan 8.250 nan 0.000 0.453 134 G N -1.147 107.605 108.800 -0.079 0.000 2.728 134 G HA2 -0.124 3.841 3.960 0.009 0.000 0.294 134 G HA3 -0.124 3.841 3.960 0.009 0.000 0.294 134 G C -0.620 174.320 174.900 0.067 0.000 1.342 134 G CA -0.330 44.755 45.100 -0.025 0.000 0.866 134 G HN 0.469 nan 8.290 nan 0.000 0.534 135 F N -1.366 118.566 119.950 -0.030 0.000 2.591 135 F HA 0.791 5.324 4.527 0.010 0.000 0.309 135 F C -2.272 173.507 175.800 -0.036 0.000 1.098 135 F CA -2.335 55.645 58.000 -0.034 0.000 0.937 135 F CB 1.454 40.438 39.000 -0.026 0.000 1.250 135 F HN 0.539 nan 8.300 nan 0.000 0.447 136 P HA 0.120 nan 4.420 nan 0.000 0.271 136 P C -1.098 176.250 177.300 0.080 0.000 1.233 136 P CA -0.239 62.868 63.100 0.012 0.000 0.764 136 P CB 1.086 32.806 31.700 0.033 0.000 0.825 137 K N 2.733 123.105 120.400 -0.046 0.000 2.121 137 K HA 0.262 4.588 4.320 0.009 0.000 0.235 137 K C 0.439 177.048 176.600 0.014 0.000 1.200 137 K CA -0.285 56.011 56.287 0.015 0.000 1.115 137 K CB -0.097 32.354 32.500 -0.081 0.000 1.474 137 K HN 0.393 nan 8.250 nan 0.000 0.295 138 V N -2.071 117.868 119.914 0.042 0.000 3.160 138 V HA 0.804 4.930 4.120 0.009 0.000 0.310 138 V C 0.709 176.810 176.094 0.012 0.000 1.181 138 V CA -0.241 62.066 62.300 0.011 0.000 1.047 138 V CB 1.199 33.023 31.823 0.002 0.000 1.068 138 V HN 0.697 nan 8.190 nan 0.000 0.441 139 G N 2.074 110.873 108.800 -0.002 0.000 2.652 139 G HA2 -0.372 3.594 3.960 0.009 0.000 0.318 139 G HA3 -0.372 3.594 3.960 0.009 0.000 0.318 139 G C 0.867 175.801 174.900 0.057 0.000 1.295 139 G CA 1.862 46.960 45.100 -0.003 0.000 0.999 139 G HN 2.275 nan 8.290 nan 0.000 0.548 140 M N -0.091 119.553 119.600 0.074 0.000 2.686 140 M HA 0.414 4.899 4.480 0.009 0.000 0.246 140 M C 1.833 178.299 176.300 0.276 0.000 1.096 140 M CA 1.475 56.911 55.300 0.227 0.000 1.076 140 M CB -0.196 32.550 32.600 0.242 0.000 1.504 140 M HN 0.298 nan 8.290 nan 0.000 0.524 141 L N 0.400 121.658 121.223 0.059 0.000 2.592 141 L HA 0.247 4.593 4.340 0.009 0.000 0.227 141 L C -0.003 176.918 176.870 0.084 0.000 1.127 141 L CA -0.115 54.693 54.840 -0.053 0.000 0.884 141 L CB -0.137 41.846 42.059 -0.127 0.000 1.065 141 L HN 0.281 nan 8.230 nan 0.000 0.457 142 T N -1.705 112.831 114.554 -0.030 0.000 2.908 142 T HA 0.236 4.591 4.350 0.009 0.000 0.290 142 T C 1.037 175.384 174.700 -0.589 0.000 1.034 142 T CA -0.559 61.404 62.100 -0.228 0.000 1.010 142 T CB 2.883 71.686 68.868 -0.109 0.000 1.068 142 T HN -0.341 nan 8.240 nan 0.000 0.481 143 V N 1.759 121.182 119.914 -0.818 0.000 2.759 143 V HA -0.104 4.022 4.120 0.009 0.000 0.256 143 V C 2.393 178.275 176.094 -0.354 0.000 1.080 143 V CA 1.155 62.831 62.300 -1.040 0.000 1.101 143 V CB -0.655 30.760 31.823 -0.679 0.000 0.698 143 V HN 0.734 nan 8.190 nan 0.000 0.477 144 K N 0.373 120.646 120.400 -0.212 0.000 2.152 144 K HA -0.098 4.227 4.320 0.009 0.000 0.206 144 K C 1.149 177.740 176.600 -0.015 0.000 1.048 144 K CA 0.326 56.564 56.287 -0.082 0.000 0.933 144 K CB -0.625 31.835 32.500 -0.066 0.000 0.721 144 K HN 0.486 nan 8.250 nan 0.000 0.447 145 N N 1.694 120.400 118.700 0.010 0.000 2.458 145 N HA -0.091 4.654 4.740 0.009 0.000 0.258 145 N C 0.989 176.581 175.510 0.138 0.000 1.219 145 N CA 0.535 53.636 53.050 0.085 0.000 0.902 145 N CB 1.192 39.763 38.487 0.141 0.000 1.076 145 N HN 0.056 nan 8.380 nan 0.000 0.455 146 T N 3.192 117.802 114.554 0.094 0.000 2.849 146 T HA -0.061 4.295 4.350 0.009 0.000 0.270 146 T C 1.610 176.382 174.700 0.120 0.000 1.066 146 T CA 1.090 63.244 62.100 0.091 0.000 1.130 146 T CB -0.056 68.842 68.868 0.051 0.000 0.864 146 T HN 0.549 nan 8.240 nan 0.000 0.481 147 L N -0.232 121.078 121.223 0.146 0.000 2.628 147 L HA 0.268 4.614 4.340 0.009 0.000 0.229 147 L C 2.040 179.039 176.870 0.215 0.000 1.137 147 L CA -0.362 54.573 54.840 0.159 0.000 0.909 147 L CB -0.358 41.793 42.059 0.154 0.000 1.137 147 L HN 0.475 nan 8.230 nan 0.000 0.470 148 W N 1.955 123.294 121.300 0.064 0.000 2.305 148 W HA -0.289 4.383 4.660 0.020 0.000 0.308 148 W C 1.845 178.390 176.519 0.043 0.000 1.226 148 W CA 1.335 58.735 57.345 0.091 0.000 1.253 148 W CB 0.141 29.660 29.460 0.100 0.000 1.146 148 W HN 0.118 nan 8.180 nan 0.000 0.507 149 K N 0.366 120.755 120.400 -0.018 0.000 2.103 149 K HA -0.186 4.139 4.320 0.009 0.000 0.207 149 K C 1.359 177.742 176.600 -0.362 0.000 1.048 149 K CA 1.757 57.925 56.287 -0.197 0.000 0.930 149 K CB -1.038 31.410 32.500 -0.087 0.000 0.716 149 K HN 0.295 nan 8.250 nan 0.000 0.444 150 D N 0.365 120.553 120.400 -0.355 0.000 2.149 150 D HA -0.074 4.571 4.640 0.009 0.000 0.201 150 D C 2.047 177.935 176.300 -0.686 0.000 0.972 150 D CA 0.590 54.167 54.000 -0.704 0.000 0.835 150 D CB 0.053 40.432 40.800 -0.701 0.000 0.966 150 D HN -0.104 nan 8.370 nan 0.000 0.476 151 V N 1.528 121.240 119.914 -0.337 0.000 2.261 151 V HA -0.257 3.869 4.120 0.009 0.000 0.246 151 V C 2.436 178.277 176.094 -0.422 0.000 1.047 151 V CA 1.583 63.772 62.300 -0.186 0.000 1.015 151 V CB -0.378 31.385 31.823 -0.100 0.000 0.642 151 V HN 0.133 nan 8.190 nan 0.000 0.446 152 K N 0.002 119.974 120.400 -0.714 0.000 2.044 152 K HA -0.234 4.091 4.320 0.009 0.000 0.210 152 K C 2.273 178.673 176.600 -0.332 0.000 1.049 152 K CA 1.760 57.709 56.287 -0.563 0.000 0.927 152 K CB -0.452 31.742 32.500 -0.511 0.000 0.713 152 K HN 0.503 nan 8.250 nan 0.000 0.443 153 A N 0.420 123.015 122.820 -0.374 0.000 1.873 153 A HA -0.136 4.190 4.320 0.009 0.000 0.215 153 A C 1.991 179.498 177.584 -0.128 0.000 1.186 153 A CA 1.163 53.020 52.037 -0.300 0.000 0.616 153 A CB -0.793 17.922 19.000 -0.474 0.000 0.823 153 A HN 0.332 nan 8.150 nan 0.000 0.442 154 Y N -1.450 118.773 120.300 -0.129 0.000 2.153 154 Y HA -0.089 4.455 4.550 -0.009 0.000 0.289 154 Y C 2.386 178.396 175.900 0.183 0.000 1.127 154 Y CA 0.852 58.966 58.100 0.023 0.000 1.131 154 Y CB -0.119 38.318 38.460 -0.039 0.000 0.995 154 Y HN 0.375 nan 8.280 nan 0.000 0.505 155 L N -0.020 121.396 121.223 0.323 0.000 2.084 155 L HA 0.113 4.458 4.340 0.009 0.000 0.202 155 L C 2.368 179.206 176.870 -0.053 0.000 1.074 155 L CA 2.076 56.982 54.840 0.110 0.000 0.757 155 L CB -1.222 40.799 42.059 -0.064 0.000 0.918 155 L HN 0.123 nan 8.230 nan 0.000 0.444 156 G N -0.753 107.872 108.800 -0.293 0.000 2.446 156 G HA2 -0.225 3.741 3.960 0.009 0.000 0.217 156 G HA3 -0.225 3.741 3.960 0.009 0.000 0.217 156 G C 1.490 176.484 174.900 0.156 0.000 1.168 156 G CA 0.661 45.726 45.100 -0.058 0.000 0.771 156 G HN 0.612 nan 8.290 nan 0.000 0.551 157 G N 0.306 109.184 108.800 0.130 0.000 2.421 157 G HA2 -0.210 3.756 3.960 0.009 0.000 0.216 157 G HA3 -0.210 3.756 3.960 0.009 0.000 0.216 157 G C 1.640 176.706 174.900 0.278 0.000 1.171 157 G CA 0.939 46.160 45.100 0.201 0.000 0.775 157 G HN 0.318 nan 8.290 nan 0.000 0.543 158 F N 1.372 121.399 119.950 0.128 0.000 2.095 158 F HA -0.036 4.487 4.527 -0.006 0.000 0.298 158 F C 2.533 178.360 175.800 0.045 0.000 1.104 158 F CA 2.022 60.083 58.000 0.102 0.000 1.232 158 F CB -0.206 38.869 39.000 0.125 0.000 0.987 158 F HN 0.292 nan 8.300 nan 0.000 0.475 159 E N -1.601 118.667 120.200 0.114 0.000 2.152 159 E HA -0.263 4.092 4.350 0.009 0.000 0.192 159 E C 2.137 178.750 176.600 0.023 0.000 0.983 159 E CA 0.967 57.369 56.400 0.004 0.000 0.818 159 E CB -0.417 29.369 29.700 0.144 0.000 0.758 159 E HN 0.571 nan 8.360 nan 0.000 0.467 160 Y N -0.255 120.051 120.300 0.011 0.000 2.242 160 Y HA -0.088 4.462 4.550 0.000 0.000 0.291 160 Y C 1.984 177.858 175.900 -0.042 0.000 1.137 160 Y CA 1.941 60.047 58.100 0.009 0.000 1.181 160 Y CB 0.323 38.809 38.460 0.044 0.000 0.989 160 Y HN 0.039 nan 8.280 nan 0.000 0.527 161 M N -3.374 116.169 119.600 -0.095 0.000 1.676 161 M HA 0.160 4.646 4.480 0.009 0.000 0.298 161 M C 1.802 177.985 176.300 -0.195 0.000 0.889 161 M CA 0.882 56.059 55.300 -0.204 0.000 1.064 161 M CB -0.249 32.269 32.600 -0.137 0.000 2.082 161 M HN 0.078 nan 8.290 nan 0.000 0.762 162 G N 1.000 109.749 108.800 -0.086 0.000 2.574 162 G HA2 -0.334 3.631 3.960 0.009 0.000 0.220 162 G HA3 -0.334 3.631 3.960 0.009 0.000 0.220 162 G C 1.386 176.134 174.900 -0.254 0.000 1.173 162 G CA 1.474 46.553 45.100 -0.034 0.000 0.772 162 G HN 0.579 nan 8.290 nan 0.000 0.585 163 C N 1.130 119.940 119.300 -0.817 0.000 2.413 163 C HA -0.098 4.367 4.460 0.009 0.000 0.277 163 C C 3.585 178.314 174.990 -0.435 0.000 1.228 163 C CA 2.470 60.865 59.018 -1.039 0.000 1.731 163 C CB -1.071 25.739 27.740 -1.550 0.000 2.042 163 C HN 0.600 nan 8.230 nan 0.000 0.468 164 S N 0.418 115.896 115.700 -0.370 0.000 2.420 164 S HA -0.148 4.328 4.470 0.009 0.000 0.237 164 S C 1.679 176.180 174.600 -0.165 0.000 1.023 164 S CA 1.944 60.003 58.200 -0.236 0.000 0.991 164 S CB -0.734 62.331 63.200 -0.225 0.000 0.792 164 S HN 0.708 nan 8.310 nan 0.000 0.488 165 L N 0.741 121.847 121.223 -0.195 0.000 2.127 165 L HA 0.167 4.513 4.340 0.009 0.000 0.203 165 L C 3.186 180.072 176.870 0.025 0.000 1.080 165 L CA 0.880 55.615 54.840 -0.176 0.000 0.768 165 L CB -0.814 40.931 42.059 -0.523 0.000 0.924 165 L HN 0.436 nan 8.230 nan 0.000 0.444 166 A N 0.400 123.290 122.820 0.117 0.000 1.877 166 A HA -0.251 4.074 4.320 0.009 0.000 0.216 166 A C 2.270 180.107 177.584 0.422 0.000 1.186 166 A CA 1.637 53.901 52.037 0.379 0.000 0.620 166 A CB -0.815 18.492 19.000 0.512 0.000 0.822 166 A HN 0.391 nan 8.150 nan 0.000 0.443 167 I N -0.264 120.429 120.570 0.205 0.000 2.381 167 I HA -0.278 3.897 4.170 0.009 0.000 0.255 167 I C 2.000 178.287 176.117 0.284 0.000 1.140 167 I CA 1.301 62.722 61.300 0.202 0.000 1.404 167 I CB -0.037 38.011 38.000 0.079 0.000 1.075 167 I HN 0.362 nan 8.210 nan 0.000 0.433 168 L N -0.048 121.299 121.223 0.206 0.000 2.156 168 L HA -0.177 4.168 4.340 0.009 0.000 0.208 168 L C 2.018 179.007 176.870 0.198 0.000 1.095 168 L CA 0.930 55.871 54.840 0.168 0.000 0.770 168 L CB -0.729 41.387 42.059 0.095 0.000 0.914 168 L HN 0.254 nan 8.230 nan 0.000 0.439 169 D N -0.618 119.942 120.400 0.266 0.000 2.149 169 D HA -0.163 4.482 4.640 0.009 0.000 0.201 169 D C 2.093 178.541 176.300 0.247 0.000 0.972 169 D CA 1.275 55.406 54.000 0.219 0.000 0.835 169 D CB -0.056 40.867 40.800 0.204 0.000 0.966 169 D HN 0.265 nan 8.370 nan 0.000 0.476 170 Y N 1.506 121.925 120.300 0.198 0.000 2.145 170 Y HA -0.186 4.366 4.550 0.004 0.000 0.286 170 Y C 2.700 178.482 175.900 -0.197 0.000 1.145 170 Y CA 1.209 59.376 58.100 0.111 0.000 1.148 170 Y CB -0.578 37.802 38.460 -0.134 0.000 0.981 170 Y HN -0.010 nan 8.280 nan 0.000 0.507 171 Q N 0.706 120.494 119.800 -0.020 0.000 2.077 171 Q HA -0.264 4.082 4.340 0.009 0.000 0.206 171 Q C 2.059 178.085 176.000 0.043 0.000 0.989 171 Q CA 2.088 57.905 55.803 0.023 0.000 0.853 171 Q CB -0.097 28.757 28.738 0.193 0.000 0.907 171 Q HN 0.427 nan 8.270 nan 0.000 0.418 172 K N -0.190 120.257 120.400 0.079 0.000 2.009 172 K HA -0.147 4.178 4.320 0.009 0.000 0.210 172 K C 2.062 178.701 176.600 0.064 0.000 1.049 172 K CA 1.910 58.236 56.287 0.066 0.000 0.929 172 K CB -0.145 32.395 32.500 0.067 0.000 0.714 172 K HN 0.349 nan 8.250 nan 0.000 0.440 173 M N -0.220 119.451 119.600 0.119 0.000 2.557 173 M HA -0.041 4.445 4.480 0.009 0.000 0.259 173 M C 1.960 178.353 176.300 0.155 0.000 1.086 173 M CA 0.725 56.146 55.300 0.201 0.000 1.096 173 M CB 0.141 32.936 32.600 0.325 0.000 1.424 173 M HN 0.173 nan 8.290 nan 0.000 0.488 174 A N 0.004 122.757 122.820 -0.112 0.000 2.044 174 A HA -0.022 4.304 4.320 0.009 0.000 0.213 174 A C 1.968 179.379 177.584 -0.289 0.000 1.169 174 A CA 0.572 52.250 52.037 -0.597 0.000 0.724 174 A CB -0.255 18.292 19.000 -0.754 0.000 0.840 174 A HN 0.363 nan 8.150 nan 0.000 0.463 175 K N -0.484 119.857 120.400 -0.098 0.000 2.054 175 K HA -0.299 4.026 4.320 0.009 0.000 0.227 175 K C 1.738 178.305 176.600 -0.054 0.000 1.019 175 K CA 2.443 58.710 56.287 -0.033 0.000 0.978 175 K CB -0.704 31.796 32.500 0.001 0.000 0.782 175 K HN 0.424 nan 8.250 nan 0.000 0.454 176 G N -0.478 108.286 108.800 -0.060 0.000 2.603 176 G HA2 -0.071 3.894 3.960 0.009 0.000 0.214 176 G HA3 -0.071 3.894 3.960 0.009 0.000 0.214 176 G C 0.804 175.653 174.900 -0.086 0.000 1.140 176 G CA 0.111 45.180 45.100 -0.052 0.000 0.800 176 G HN 0.288 nan 8.290 nan 0.000 0.533 177 K N 0.364 120.666 120.400 -0.164 0.000 2.504 177 K HA 0.288 4.614 4.320 0.009 0.000 0.199 177 K C 0.291 176.744 176.600 -0.245 0.000 1.028 177 K CA -0.014 56.159 56.287 -0.190 0.000 1.164 177 K CB -0.072 32.320 32.500 -0.179 0.000 0.877 177 K HN 0.586 nan 8.250 nan 0.000 0.508 178 I N -3.686 116.756 120.570 -0.214 0.000 3.264 178 I HA 0.492 4.668 4.170 0.009 0.000 0.315 178 I C -2.849 173.157 176.117 -0.186 0.000 1.154 178 I CA -3.198 58.009 61.300 -0.154 0.000 0.962 178 I CB 1.291 39.231 38.000 -0.100 0.000 1.265 178 I HN -0.289 nan 8.210 nan 0.000 0.463 179 P HA 0.027 nan 4.420 nan 0.000 0.263 179 P C -1.214 175.775 177.300 -0.518 0.000 1.175 179 P CA 0.063 62.794 63.100 -0.615 0.000 0.761 179 P CB 0.275 31.208 31.700 -1.279 0.000 0.794 180 K N 1.596 121.840 120.400 -0.259 0.000 2.219 180 K HA 0.240 4.566 4.320 0.009 0.000 0.258 180 K C -0.378 176.275 176.600 0.089 0.000 1.008 180 K CA -0.625 55.629 56.287 -0.055 0.000 0.928 180 K CB 0.306 32.793 32.500 -0.022 0.000 0.983 180 K HN 0.226 nan 8.250 nan 0.000 0.484 181 D N 0.923 121.446 120.400 0.205 0.000 2.443 181 D HA 0.103 4.748 4.640 0.009 0.000 0.239 181 D C -0.828 175.620 176.300 0.247 0.000 1.136 181 D CA 0.638 54.821 54.000 0.304 0.000 0.879 181 D CB 0.856 41.780 40.800 0.206 0.000 1.195 181 D HN 0.476 nan 8.370 nan 0.000 0.443 182 T N 1.612 116.356 114.554 0.315 0.000 2.937 182 T HA 0.292 4.648 4.350 0.009 0.000 0.297 182 T C -0.526 174.293 174.700 0.200 0.000 0.991 182 T CA -0.735 61.494 62.100 0.216 0.000 0.990 182 T CB 1.188 70.172 68.868 0.194 0.000 0.991 182 T HN 0.146 nan 8.240 nan 0.000 0.440 183 T N 6.696 121.328 114.554 0.131 0.000 2.851 183 T HA 0.359 4.714 4.350 0.009 0.000 0.298 183 T C -1.853 172.870 174.700 0.039 0.000 0.977 183 T CA -0.850 61.301 62.100 0.084 0.000 1.126 183 T CB 0.613 69.525 68.868 0.074 0.000 0.916 183 T HN 0.378 nan 8.240 nan 0.000 0.529 184 P HA 0.321 nan 4.420 nan 0.000 0.279 184 P C -0.726 176.553 177.300 -0.035 0.000 1.276 184 P CA -0.522 62.580 63.100 0.003 0.000 0.801 184 P CB 0.750 32.453 31.700 0.004 0.000 1.127 185 T N 0.052 114.576 114.554 -0.050 0.000 2.807 185 T HA 0.437 4.793 4.350 0.009 0.000 0.279 185 T C -0.301 174.296 174.700 -0.172 0.000 0.993 185 T CA -0.358 61.693 62.100 -0.081 0.000 0.970 185 T CB 0.782 69.620 68.868 -0.050 0.000 0.950 185 T HN 0.105 nan 8.240 nan 0.000 0.441 186 V N 3.764 123.496 119.914 -0.303 0.000 2.769 186 V HA 0.697 4.822 4.120 0.009 0.000 0.312 186 V C -0.463 175.414 176.094 -0.362 0.000 1.061 186 V CA -0.974 61.012 62.300 -0.524 0.000 0.931 186 V CB 2.056 33.063 31.823 -1.360 0.000 1.010 186 V HN 0.771 nan 8.190 nan 0.000 0.433 187 K N 2.071 122.314 120.400 -0.261 0.000 2.550 187 K HA 0.655 4.981 4.320 0.009 0.000 0.252 187 K C -1.785 174.775 176.600 -0.067 0.000 0.943 187 K CA -0.541 55.676 56.287 -0.117 0.000 0.806 187 K CB 2.655 35.117 32.500 -0.063 0.000 1.289 187 K HN 0.399 nan 8.250 nan 0.000 0.435 188 V N 2.308 122.219 119.914 -0.006 0.000 2.398 188 V HA 0.438 4.564 4.120 0.009 0.000 0.286 188 V C -0.371 175.770 176.094 0.079 0.000 1.026 188 V CA -0.502 61.843 62.300 0.075 0.000 0.868 188 V CB 1.713 33.607 31.823 0.119 0.000 0.982 188 V HN 0.780 nan 8.190 nan 0.000 0.443 189 T N 3.190 117.800 114.554 0.093 0.000 2.855 189 T HA 0.537 4.893 4.350 0.009 0.000 0.281 189 T C 0.551 175.289 174.700 0.064 0.000 1.007 189 T CA -0.279 61.858 62.100 0.062 0.000 1.009 189 T CB 1.689 70.582 68.868 0.041 0.000 0.983 189 T HN 0.873 nan 8.240 nan 0.000 0.455 190 G N 3.003 111.829 108.800 0.044 0.000 4.232 190 G HA2 0.234 4.200 3.960 0.009 0.000 0.304 190 G HA3 0.234 4.200 3.960 0.009 0.000 0.304 190 G C 0.334 175.242 174.900 0.015 0.000 1.295 190 G CA -0.561 44.558 45.100 0.032 0.000 1.398 190 G HN 0.508 nan 8.290 nan 0.000 0.571 191 N N 0.763 119.468 118.700 0.009 0.000 2.292 191 N HA 0.229 4.974 4.740 0.009 0.000 0.278 191 N C -0.184 175.321 175.510 -0.008 0.000 1.289 191 N CA 0.273 53.323 53.050 0.001 0.000 0.934 191 N CB 0.592 39.078 38.487 -0.001 0.000 1.069 191 N HN 0.349 nan 8.380 nan 0.000 0.513 192 E N 0.122 120.315 120.200 -0.012 0.000 2.454 192 E HA 0.147 4.502 4.350 0.009 0.000 0.315 192 E C -0.512 176.076 176.600 -0.019 0.000 0.907 192 E CA -0.141 56.248 56.400 -0.017 0.000 0.797 192 E CB 0.846 30.539 29.700 -0.012 0.000 1.396 192 E HN 0.306 nan 8.360 nan 0.000 0.389 193 L N 3.779 124.985 121.223 -0.027 0.000 3.062 193 L HA -0.021 4.324 4.340 0.009 0.000 0.264 193 L C 0.844 177.699 176.870 -0.024 0.000 1.242 193 L CA 0.733 55.556 54.840 -0.027 0.000 1.072 193 L CB -1.325 40.712 42.059 -0.036 0.000 1.420 193 L HN 0.739 nan 8.230 nan 0.000 0.412 194 E N -0.444 119.744 120.200 -0.020 0.000 4.179 194 E HA -0.410 3.946 4.350 0.009 0.000 0.195 194 E C 1.258 177.847 176.600 -0.018 0.000 1.268 194 E CA 1.967 58.357 56.400 -0.017 0.000 2.263 194 E CB -1.167 28.524 29.700 -0.016 0.000 1.863 194 E HN 0.789 nan 8.360 nan 0.000 0.334 195 D N 2.717 123.104 120.400 -0.021 0.000 2.117 195 D HA -0.068 4.578 4.640 0.009 0.000 0.197 195 D C 1.077 177.363 176.300 -0.024 0.000 0.987 195 D CA 1.931 55.918 54.000 -0.022 0.000 0.829 195 D CB -0.445 40.340 40.800 -0.024 0.000 0.961 195 D HN 0.280 nan 8.370 nan 0.000 0.460 196 G N 0.517 109.299 108.800 -0.030 0.000 2.504 196 G HA2 0.198 4.163 3.960 0.009 0.000 0.288 196 G HA3 0.198 4.163 3.960 0.009 0.000 0.288 196 G C 0.990 175.874 174.900 -0.027 0.000 1.182 196 G CA -0.108 44.972 45.100 -0.034 0.000 0.894 196 G HN 0.263 nan 8.290 nan 0.000 0.521 197 N N 0.388 119.074 118.700 -0.024 0.000 2.025 197 N HA -0.088 4.657 4.740 0.009 0.000 0.194 197 N C 0.914 176.414 175.510 -0.017 0.000 1.069 197 N CA 0.939 53.980 53.050 -0.015 0.000 0.855 197 N CB -0.224 38.258 38.487 -0.007 0.000 1.054 197 N HN 0.507 nan 8.380 nan 0.000 0.427 198 M N -0.606 118.981 119.600 -0.022 0.000 2.602 198 M HA 0.335 4.820 4.480 0.009 0.000 0.312 198 M C -1.437 174.834 176.300 -0.049 0.000 1.181 198 M CA -0.415 54.871 55.300 -0.023 0.000 0.910 198 M CB 2.553 35.149 32.600 -0.006 0.000 1.723 198 M HN 0.104 nan 8.290 nan 0.000 0.459 199 T N 3.543 118.067 114.554 -0.050 0.000 2.881 199 T HA 0.630 4.986 4.350 0.009 0.000 0.290 199 T C -1.479 173.176 174.700 -0.075 0.000 1.000 199 T CA -0.579 61.472 62.100 -0.083 0.000 0.978 199 T CB 1.042 69.868 68.868 -0.070 0.000 0.997 199 T HN 0.615 nan 8.240 nan 0.000 0.443 200 L N 3.750 124.884 121.223 -0.148 0.000 2.317 200 L HA 0.628 4.974 4.340 0.009 0.000 0.281 200 L C 0.041 176.873 176.870 -0.065 0.000 1.024 200 L CA -0.664 54.115 54.840 -0.102 0.000 0.810 200 L CB 1.755 43.700 42.059 -0.189 0.000 1.240 200 L HN 0.608 nan 8.230 nan 0.000 0.427 201 E N 2.791 123.061 120.200 0.116 0.000 2.220 201 E HA 0.226 4.582 4.350 0.009 0.000 0.256 201 E C -1.679 175.086 176.600 0.276 0.000 0.881 201 E CA -0.579 55.926 56.400 0.176 0.000 0.766 201 E CB 1.847 31.601 29.700 0.089 0.000 1.187 201 E HN 0.603 nan 8.360 nan 0.000 0.419 202 c N 4.426 123.272 118.600 0.411 0.000 2.285 202 c HA 0.590 5.166 4.570 0.009 0.000 0.335 202 c C 0.098 174.250 174.090 0.104 0.000 1.267 202 c CA -0.064 56.398 56.329 0.223 0.000 1.762 202 c CB -0.264 42.337 42.510 0.150 0.000 2.365 202 c HN 0.725 nan 8.230 nan 0.000 0.527 203 T N 4.313 118.871 114.554 0.006 0.000 2.812 203 T HA 0.649 5.005 4.350 0.009 0.000 0.282 203 T C -0.967 173.690 174.700 -0.072 0.000 0.990 203 T CA -0.512 61.588 62.100 -0.000 0.000 0.960 203 T CB 1.112 69.988 68.868 0.013 0.000 0.948 203 T HN 0.487 nan 8.240 nan 0.000 0.438 204 V N 5.280 125.178 119.914 -0.026 0.000 2.357 204 V HA 0.485 4.610 4.120 0.009 0.000 0.284 204 V C -0.223 175.946 176.094 0.125 0.000 1.018 204 V CA -1.055 61.230 62.300 -0.025 0.000 0.841 204 V CB 1.196 32.962 31.823 -0.095 0.000 0.991 204 V HN 0.877 nan 8.190 nan 0.000 0.437 205 N N 3.072 121.801 118.700 0.049 0.000 2.419 205 N HA 0.263 5.008 4.740 0.009 0.000 0.277 205 N C 0.216 175.722 175.510 -0.005 0.000 1.006 205 N CA 0.028 53.086 53.050 0.013 0.000 0.923 205 N CB 1.684 40.154 38.487 -0.028 0.000 1.140 205 N HN 0.959 nan 8.380 nan 0.000 0.488 206 S N 0.903 116.518 115.700 -0.143 0.000 3.509 206 S HA -0.218 4.257 4.470 0.009 0.000 0.314 206 S C -0.253 174.280 174.600 -0.112 0.000 0.844 206 S CA 0.319 58.387 58.200 -0.220 0.000 1.361 206 S CB -2.197 60.930 63.200 -0.122 0.000 1.359 206 S HN 0.450 nan 8.310 nan 0.000 0.501 207 F N 1.320 121.249 119.950 -0.034 0.000 2.546 207 F HA 0.817 5.349 4.527 0.009 0.000 0.320 207 F C 0.824 176.690 175.800 0.111 0.000 1.076 207 F CA -1.807 56.129 58.000 -0.106 0.000 0.928 207 F CB 0.293 38.996 39.000 -0.495 0.000 1.189 207 F HN 0.249 nan 8.300 nan 0.000 0.465 208 Y N 3.134 123.615 120.300 0.301 0.000 2.228 208 Y HA 0.307 4.862 4.550 0.008 0.000 0.267 208 Y C -1.783 174.316 175.900 0.332 0.000 1.072 208 Y CA -0.121 58.144 58.100 0.274 0.000 1.068 208 Y CB -1.225 37.345 38.460 0.183 0.000 1.015 208 Y HN 0.369 nan 8.280 nan 0.000 0.474 209 P HA -0.065 nan 4.420 nan 0.000 0.253 209 P C -2.256 174.873 177.300 -0.284 0.000 1.159 209 P CA -0.288 62.293 63.100 -0.864 0.000 0.779 209 P CB 0.461 31.880 31.700 -0.469 0.000 0.745 210 P HA -0.164 nan 4.420 nan 0.000 0.222 210 P C 0.161 177.358 177.300 -0.171 0.000 1.142 210 P CA 1.169 64.016 63.100 -0.422 0.000 0.788 210 P CB 0.030 31.073 31.700 -1.094 0.000 0.767 211 D N 0.511 120.775 120.400 -0.226 0.000 2.343 211 D HA 0.215 4.860 4.640 0.009 0.000 0.255 211 D C -0.261 175.867 176.300 -0.288 0.000 1.187 211 D CA -0.478 53.376 54.000 -0.243 0.000 0.875 211 D CB 1.710 42.380 40.800 -0.216 0.000 1.136 211 D HN -0.095 nan 8.370 nan 0.000 0.469 212 V N 3.070 122.711 119.914 -0.454 0.000 2.808 212 V HA 0.422 4.548 4.120 0.009 0.000 0.308 212 V C -0.191 175.422 176.094 -0.800 0.000 1.099 212 V CA -0.806 61.140 62.300 -0.591 0.000 0.920 212 V CB 2.224 33.509 31.823 -0.897 0.000 1.014 212 V HN 0.547 nan 8.190 nan 0.000 0.425 213 I N 2.313 122.542 120.570 -0.567 0.000 2.730 213 I HA 0.575 4.750 4.170 0.009 0.000 0.298 213 I C -0.447 175.500 176.117 -0.283 0.000 1.089 213 I CA -0.439 60.520 61.300 -0.567 0.000 1.041 213 I CB 2.636 40.464 38.000 -0.287 0.000 1.235 213 I HN 0.534 nan 8.210 nan 0.000 0.423 214 T N 4.886 119.324 114.554 -0.194 0.000 2.861 214 T HA 0.484 4.840 4.350 0.009 0.000 0.287 214 T C -0.975 173.822 174.700 0.163 0.000 1.003 214 T CA -0.627 61.463 62.100 -0.015 0.000 0.977 214 T CB 1.189 70.030 68.868 -0.045 0.000 0.996 214 T HN 0.445 nan 8.240 nan 0.000 0.448 215 K N 3.019 123.450 120.400 0.052 0.000 2.397 215 K HA 0.369 4.695 4.320 0.009 0.000 0.253 215 K C -1.476 175.101 176.600 -0.038 0.000 0.932 215 K CA -0.640 55.723 56.287 0.128 0.000 0.795 215 K CB 1.887 34.525 32.500 0.231 0.000 1.159 215 K HN 0.496 nan 8.250 nan 0.000 0.424 216 W N 4.577 126.034 121.300 0.262 0.000 2.314 216 W HA 0.448 5.113 4.660 0.009 0.000 0.310 216 W C -0.194 176.501 176.519 0.292 0.000 1.075 216 W CA -0.366 57.149 57.345 0.283 0.000 1.253 216 W CB 0.650 30.315 29.460 0.341 0.000 1.238 216 W HN 0.253 nan 8.180 nan 0.000 0.440 217 I N 2.636 123.462 120.570 0.428 0.000 2.545 217 I HA 0.195 4.371 4.170 0.009 0.000 0.292 217 I C 0.078 176.427 176.117 0.386 0.000 1.040 217 I CA -1.327 60.194 61.300 0.368 0.000 1.068 217 I CB 1.871 40.112 38.000 0.402 0.000 1.251 217 I HN 0.272 nan 8.210 nan 0.000 0.424 218 E N 2.897 123.249 120.200 0.252 0.000 2.415 218 E HA -0.023 4.332 4.350 0.009 0.000 0.263 218 E C 1.034 177.799 176.600 0.276 0.000 0.995 218 E CA 0.046 56.550 56.400 0.174 0.000 0.915 218 E CB 0.742 30.412 29.700 -0.051 0.000 0.951 218 E HN 0.742 nan 8.360 nan 0.000 0.449 219 S N 3.071 118.938 115.700 0.277 0.000 2.440 219 S HA -0.280 4.196 4.470 0.009 0.000 0.238 219 S C 1.580 176.330 174.600 0.250 0.000 1.010 219 S CA 1.497 59.918 58.200 0.369 0.000 0.972 219 S CB -0.346 63.059 63.200 0.342 0.000 0.774 219 S HN 0.701 nan 8.310 nan 0.000 0.501 220 E N 1.267 121.491 120.200 0.040 0.000 2.118 220 E HA -0.271 4.085 4.350 0.009 0.000 0.195 220 E C 1.623 178.169 176.600 -0.089 0.000 0.992 220 E CA 1.544 57.893 56.400 -0.085 0.000 0.804 220 E CB -0.873 28.686 29.700 -0.234 0.000 0.741 220 E HN 0.647 nan 8.360 nan 0.000 0.458 221 H N -0.724 118.384 119.070 0.064 0.000 2.560 221 H HA -0.039 4.523 4.556 0.010 0.000 0.283 221 H C 0.631 175.837 175.328 -0.204 0.000 1.028 221 H CA 0.771 56.779 56.048 -0.066 0.000 1.221 221 H CB -0.158 29.561 29.762 -0.072 0.000 1.363 221 H HN 0.295 nan 8.280 nan 0.000 0.594 222 F N 0.438 120.406 119.950 0.030 0.000 2.660 222 F HA 0.146 4.679 4.527 0.009 0.000 0.302 222 F C 0.788 176.464 175.800 -0.207 0.000 1.103 222 F CA -0.424 57.507 58.000 -0.115 0.000 1.340 222 F CB 0.284 39.053 39.000 -0.385 0.000 1.048 222 F HN -0.244 nan 8.300 nan 0.000 0.551 223 K N 1.123 121.509 120.400 -0.023 0.000 3.585 223 K HA -0.217 4.109 4.320 0.009 0.000 0.272 223 K C 1.266 177.826 176.600 -0.067 0.000 0.828 223 K CA 0.890 57.152 56.287 -0.042 0.000 0.631 223 K CB -1.598 30.880 32.500 -0.038 0.000 1.636 223 K HN 0.626 nan 8.250 nan 0.000 0.448 224 G N -0.940 107.783 108.800 -0.127 0.000 2.363 224 G HA2 -0.402 3.564 3.960 0.009 0.000 0.238 224 G HA3 -0.402 3.564 3.960 0.009 0.000 0.238 224 G C 0.014 174.816 174.900 -0.164 0.000 1.062 224 G CA 0.317 45.351 45.100 -0.109 0.000 0.629 224 G HN 0.516 nan 8.290 nan 0.000 0.514 225 E N 0.254 120.359 120.200 -0.158 0.000 2.109 225 E HA 0.543 4.899 4.350 0.009 0.000 0.278 225 E C -0.721 175.806 176.600 -0.122 0.000 0.954 225 E CA -0.936 55.420 56.400 -0.073 0.000 0.779 225 E CB 0.370 30.073 29.700 0.005 0.000 1.093 225 E HN 0.343 nan 8.360 nan 0.000 0.401 226 Y N 4.326 124.656 120.300 0.050 0.000 2.735 226 Y HA 0.215 4.770 4.550 0.009 0.000 0.354 226 Y C -0.158 175.710 175.900 -0.054 0.000 1.288 226 Y CA -0.187 57.864 58.100 -0.082 0.000 1.836 226 Y CB 0.200 38.514 38.460 -0.243 0.000 1.920 226 Y HN 0.143 nan 8.280 nan 0.000 0.438 227 K N 0.704 121.233 120.400 0.215 0.000 2.427 227 K HA 0.240 4.566 4.320 0.009 0.000 0.252 227 K C -1.646 175.164 176.600 0.350 0.000 0.931 227 K CA -1.200 55.198 56.287 0.185 0.000 0.793 227 K CB 2.202 34.771 32.500 0.115 0.000 1.211 227 K HN 0.183 nan 8.250 nan 0.000 0.426 228 Y N 2.769 123.161 120.300 0.154 0.000 2.452 228 Y HA 0.183 4.738 4.550 0.009 0.000 0.348 228 Y C -0.464 175.539 175.900 0.171 0.000 0.985 228 Y CA -0.545 57.642 58.100 0.144 0.000 1.214 228 Y CB 0.653 39.097 38.460 -0.026 0.000 1.136 228 Y HN 0.225 nan 8.280 nan 0.000 0.523 229 V N 7.748 127.649 119.914 -0.022 0.000 2.455 229 V HA -0.034 4.092 4.120 0.009 0.000 0.273 229 V C 1.285 177.343 176.094 -0.060 0.000 1.045 229 V CA -0.388 61.906 62.300 -0.010 0.000 0.976 229 V CB 0.744 32.544 31.823 -0.039 0.000 0.993 229 V HN 0.913 nan 8.190 nan 0.000 0.475 230 N N 5.550 124.303 118.700 0.088 0.000 2.051 230 N HA -0.209 4.536 4.740 0.009 0.000 0.199 230 N C 1.863 177.431 175.510 0.097 0.000 1.045 230 N CA 2.520 55.666 53.050 0.161 0.000 0.884 230 N CB -0.413 38.162 38.487 0.148 0.000 1.082 230 N HN 0.812 nan 8.380 nan 0.000 0.495 231 G N 0.341 109.169 108.800 0.047 0.000 2.776 231 G HA2 -0.111 3.854 3.960 0.009 0.000 0.209 231 G HA3 -0.111 3.854 3.960 0.009 0.000 0.209 231 G C 0.915 175.789 174.900 -0.044 0.000 1.145 231 G CA -0.184 44.931 45.100 0.025 0.000 0.791 231 G HN 0.403 nan 8.290 nan 0.000 0.530 232 R N -0.556 119.860 120.500 -0.140 0.000 2.594 232 R HA 0.304 4.650 4.340 0.009 0.000 0.272 232 R C -0.629 175.431 176.300 -0.400 0.000 1.074 232 R CA -0.775 55.131 56.100 -0.324 0.000 1.105 232 R CB 0.265 30.240 30.300 -0.541 0.000 1.008 232 R HN 0.159 nan 8.270 nan 0.000 0.472 233 Y N 3.435 123.427 120.300 -0.513 0.000 2.299 233 Y HA 0.266 4.821 4.550 0.009 0.000 0.326 233 Y C -1.522 173.981 175.900 -0.661 0.000 1.164 233 Y CA -0.193 57.666 58.100 -0.400 0.000 1.234 233 Y CB 0.701 39.001 38.460 -0.267 0.000 1.219 233 Y HN 0.496 nan 8.280 nan 0.000 0.497 234 Y N 5.518 125.069 120.300 -1.249 0.000 2.362 234 Y HA 0.380 4.935 4.550 0.009 0.000 0.326 234 Y C -2.414 172.873 175.900 -1.022 0.000 1.083 234 Y CA -2.336 55.167 58.100 -0.996 0.000 1.073 234 Y CB 1.581 39.761 38.460 -0.467 0.000 1.211 234 Y HN 0.581 nan 8.280 nan 0.000 0.433 235 P HA 0.125 nan 4.420 nan 0.000 0.271 235 P C -0.069 177.139 177.300 -0.154 0.000 1.218 235 P CA -0.167 62.723 63.100 -0.351 0.000 0.780 235 P CB 0.620 32.148 31.700 -0.288 0.000 0.901 236 E N 1.477 121.685 120.200 0.012 0.000 2.876 236 E HA 0.118 4.473 4.350 0.009 0.000 0.208 236 E C -0.698 176.129 176.600 0.379 0.000 0.981 236 E CA -0.622 55.871 56.400 0.155 0.000 1.174 236 E CB -0.453 29.344 29.700 0.161 0.000 1.047 236 E HN 0.406 nan 8.360 nan 0.000 0.477 237 W N 1.191 122.593 121.300 0.170 0.000 5.566 237 W HA -0.173 4.492 4.660 0.009 0.000 0.432 237 W C 0.722 177.342 176.519 0.168 0.000 1.749 237 W CA -0.319 57.129 57.345 0.170 0.000 0.922 237 W CB -0.591 28.999 29.460 0.217 0.000 2.934 237 W HN 0.432 nan 8.180 nan 0.000 1.206 238 G N 2.281 111.315 108.800 0.389 0.000 2.614 238 G HA2 0.365 4.331 3.960 0.009 0.000 0.239 238 G HA3 0.365 4.331 3.960 0.009 0.000 0.239 238 G C 0.387 175.393 174.900 0.177 0.000 1.240 238 G CA -0.623 44.626 45.100 0.248 0.000 0.842 238 G HN 0.225 nan 8.290 nan 0.000 0.584 239 R N -0.033 120.576 120.500 0.182 0.000 2.553 239 R HA 0.357 4.703 4.340 0.009 0.000 0.263 239 R C -0.102 176.254 176.300 0.093 0.000 1.066 239 R CA -0.692 55.487 56.100 0.132 0.000 1.135 239 R CB 1.211 31.650 30.300 0.231 0.000 1.148 239 R HN 0.540 nan 8.270 nan 0.000 0.558 240 K N 0.940 121.345 120.400 0.007 0.000 2.339 240 K HA 0.266 4.591 4.320 0.009 0.000 0.264 240 K C -1.177 175.387 176.600 -0.059 0.000 0.986 240 K CA -0.063 56.216 56.287 -0.013 0.000 0.866 240 K CB 1.015 33.487 32.500 -0.047 0.000 1.103 240 K HN 0.552 nan 8.250 nan 0.000 0.441 241 S N 2.780 118.471 115.700 -0.014 0.000 2.567 241 S HA 0.234 4.710 4.470 0.009 0.000 0.270 241 S C -0.240 174.356 174.600 -0.006 0.000 1.152 241 S CA -0.774 57.392 58.200 -0.057 0.000 0.835 241 S CB 1.097 64.175 63.200 -0.203 0.000 1.115 241 S HN 0.748 nan 8.310 nan 0.000 0.459 242 N N 0.450 119.107 118.700 -0.072 0.000 2.457 242 N HA 0.087 4.833 4.740 0.009 0.000 0.180 242 N C -0.433 174.902 175.510 -0.291 0.000 1.050 242 N CA 0.877 53.810 53.050 -0.195 0.000 0.906 242 N CB -0.137 38.155 38.487 -0.325 0.000 0.968 242 N HN 0.543 nan 8.380 nan 0.000 0.445 243 Y N 1.180 121.454 120.300 -0.043 0.000 2.403 243 Y HA 0.280 4.835 4.550 0.008 0.000 0.323 243 Y C 0.515 176.519 175.900 0.173 0.000 1.226 243 Y CA -0.802 57.288 58.100 -0.018 0.000 1.235 243 Y CB 1.026 39.462 38.460 -0.041 0.000 1.248 243 Y HN -0.179 nan 8.280 nan 0.000 0.489 244 E N 3.920 124.261 120.200 0.234 0.000 2.191 244 E HA 0.271 4.627 4.350 0.009 0.000 0.278 244 E C -2.598 173.905 176.600 -0.162 0.000 0.972 244 E CA -2.468 53.974 56.400 0.070 0.000 0.804 244 E CB 0.887 30.623 29.700 0.060 0.000 1.110 244 E HN 0.271 nan 8.360 nan 0.000 0.394 245 P HA -0.117 nan 4.420 nan 0.000 0.262 245 P C 0.596 177.672 177.300 -0.372 0.000 1.182 245 P CA 0.957 63.515 63.100 -0.904 0.000 0.761 245 P CB 0.825 32.023 31.700 -0.836 0.000 0.795 246 G N 2.757 111.357 108.800 -0.334 0.000 2.491 246 G HA2 -0.160 3.806 3.960 0.009 0.000 0.203 246 G HA3 -0.160 3.806 3.960 0.009 0.000 0.203 246 G C -0.149 174.577 174.900 -0.290 0.000 1.052 246 G CA -0.424 44.334 45.100 -0.571 0.000 0.675 246 G HN 0.560 nan 8.290 nan 0.000 0.504 247 E N 2.661 122.748 120.200 -0.188 0.000 2.360 247 E HA 0.291 4.646 4.350 0.009 0.000 0.269 247 E C -1.360 175.081 176.600 -0.265 0.000 1.022 247 E CA -1.203 54.980 56.400 -0.362 0.000 0.887 247 E CB 1.589 31.260 29.700 -0.049 0.000 0.990 247 E HN 0.211 nan 8.360 nan 0.000 0.426 248 P HA -0.173 nan 4.420 nan 0.000 0.223 248 P C 1.054 178.233 177.300 -0.202 0.000 1.144 248 P CA 1.011 64.019 63.100 -0.153 0.000 0.783 248 P CB 0.151 31.797 31.700 -0.091 0.000 0.771 249 G N -1.266 107.301 108.800 -0.388 0.000 2.744 249 G HA2 -0.119 3.846 3.960 0.009 0.000 0.211 249 G HA3 -0.119 3.846 3.960 0.009 0.000 0.211 249 G C 0.178 174.472 174.900 -1.009 0.000 1.143 249 G CA -0.366 44.062 45.100 -1.120 0.000 0.788 249 G HN 0.198 nan 8.290 nan 0.000 0.534 250 F N 2.027 121.644 119.950 -0.555 0.000 2.495 250 F HA 0.366 4.899 4.527 0.009 0.000 0.365 250 F C -1.861 173.659 175.800 -0.467 0.000 1.090 250 F CA -2.658 55.083 58.000 -0.432 0.000 1.235 250 F CB 1.134 39.897 39.000 -0.396 0.000 1.119 250 F HN -0.118 nan 8.300 nan 0.000 0.562 251 P HA 0.034 nan 4.420 nan 0.000 0.268 251 P C -1.513 175.475 177.300 -0.519 0.000 1.282 251 P CA 0.348 63.090 63.100 -0.596 0.000 0.880 251 P CB -0.183 31.172 31.700 -0.574 0.000 0.971 252 W N 2.282 123.558 121.300 -0.040 0.000 2.587 252 W HA 0.289 4.954 4.660 0.008 0.000 0.324 252 W C 0.712 177.249 176.519 0.030 0.000 1.040 252 W CA -0.775 56.600 57.345 0.051 0.000 1.222 252 W CB 1.278 30.794 29.460 0.093 0.000 1.381 252 W HN 0.188 nan 8.180 nan 0.000 0.483 253 N N 4.938 123.830 118.700 0.320 0.000 2.971 253 N HA 0.142 4.887 4.740 0.009 0.000 0.294 253 N C -0.855 174.774 175.510 0.199 0.000 1.210 253 N CA 0.344 53.509 53.050 0.191 0.000 1.157 253 N CB -0.216 38.359 38.487 0.147 0.000 1.450 253 N HN 0.400 nan 8.380 nan 0.000 0.527 254 I N 1.673 122.364 120.570 0.201 0.000 2.493 254 I HA 0.360 4.536 4.170 0.009 0.000 0.298 254 I C -0.001 176.207 176.117 0.151 0.000 0.998 254 I CA -0.687 60.733 61.300 0.200 0.000 1.137 254 I CB 1.662 39.801 38.000 0.233 0.000 1.310 254 I HN -0.055 nan 8.210 nan 0.000 0.445 255 K N 4.286 124.757 120.400 0.119 0.000 2.498 255 K HA 0.337 4.663 4.320 0.009 0.000 0.254 255 K C -1.033 175.547 176.600 -0.034 0.000 0.933 255 K CA -1.035 55.282 56.287 0.051 0.000 0.806 255 K CB 2.907 35.408 32.500 0.003 0.000 1.301 255 K HN 0.410 nan 8.250 nan 0.000 0.432 256 K N 3.049 123.355 120.400 -0.158 0.000 2.338 256 K HA 0.017 4.342 4.320 0.009 0.000 0.290 256 K C -0.551 175.844 176.600 -0.342 0.000 1.069 256 K CA -0.234 55.717 56.287 -0.560 0.000 0.941 256 K CB 0.130 32.241 32.500 -0.649 0.000 1.023 256 K HN 0.489 nan 8.250 nan 0.000 0.477 257 D N 4.241 124.448 120.400 -0.323 0.000 2.362 257 D HA -0.067 4.578 4.640 0.009 0.000 0.238 257 D C -0.237 175.954 176.300 -0.182 0.000 1.212 257 D CA -0.367 53.510 54.000 -0.205 0.000 0.902 257 D CB 0.482 41.176 40.800 -0.177 0.000 1.180 257 D HN 0.390 nan 8.370 nan 0.000 0.445 258 K N 0.541 120.866 120.400 -0.125 0.000 2.608 258 K HA -0.232 4.094 4.320 0.009 0.000 0.272 258 K C -0.426 176.111 176.600 -0.106 0.000 0.994 258 K CA 0.331 56.558 56.287 -0.100 0.000 1.047 258 K CB -0.197 32.258 32.500 -0.075 0.000 0.809 258 K HN 0.506 nan 8.250 nan 0.000 0.486 259 D N 1.065 121.413 120.400 -0.086 0.000 7.491 259 D HA -0.077 4.568 4.640 0.009 0.000 0.216 259 D C -0.000 176.250 176.300 -0.084 0.000 1.534 259 D CA 1.722 55.675 54.000 -0.078 0.000 0.959 259 D CB -0.622 40.145 40.800 -0.056 0.000 1.627 259 D HN 0.685 nan 8.370 nan 0.000 0.942 260 A N 2.328 125.082 122.820 -0.109 0.000 2.540 260 A HA 0.319 4.644 4.320 0.009 0.000 0.291 260 A C 0.545 178.050 177.584 -0.133 0.000 1.083 260 A CA -0.734 51.239 52.037 -0.107 0.000 0.650 260 A CB 0.855 19.791 19.000 -0.107 0.000 1.292 260 A HN 0.192 nan 8.150 nan 0.000 0.435 261 N N -0.061 118.579 118.700 -0.100 0.000 2.373 261 N HA 0.050 4.796 4.740 0.009 0.000 0.181 261 N C 0.707 176.230 175.510 0.022 0.000 1.082 261 N CA 1.086 54.098 53.050 -0.063 0.000 0.885 261 N CB 0.408 38.830 38.487 -0.107 0.000 0.977 261 N HN 0.717 nan 8.380 nan 0.000 0.462 262 T N -0.224 114.303 114.554 -0.044 0.000 2.788 262 T HA 0.283 4.639 4.350 0.009 0.000 0.287 262 T C -0.851 173.664 174.700 -0.308 0.000 1.007 262 T CA -0.051 62.042 62.100 -0.011 0.000 1.005 262 T CB 0.411 69.246 68.868 -0.056 0.000 1.012 262 T HN -0.058 nan 8.240 nan 0.000 0.530 263 Y N -0.023 119.968 120.300 -0.516 0.000 2.602 263 Y HA 0.620 5.176 4.550 0.010 0.000 0.342 263 Y C 0.359 175.598 175.900 -1.101 0.000 1.029 263 Y CA -0.909 56.772 58.100 -0.699 0.000 1.080 263 Y CB 2.368 40.436 38.460 -0.652 0.000 1.284 263 Y HN 0.595 nan 8.280 nan 0.000 0.485 264 S N 1.248 116.684 115.700 -0.440 0.000 2.569 264 S HA 0.766 5.242 4.470 0.009 0.000 0.280 264 S C -1.911 172.748 174.600 0.099 0.000 1.111 264 S CA -0.621 57.453 58.200 -0.209 0.000 0.887 264 S CB 2.123 65.256 63.200 -0.112 0.000 1.095 264 S HN 0.516 nan 8.310 nan 0.000 0.476 265 L N 1.271 122.649 121.223 0.259 0.000 2.393 265 L HA 0.870 5.216 4.340 0.009 0.000 0.260 265 L C -1.228 175.731 176.870 0.149 0.000 1.002 265 L CA 0.160 55.140 54.840 0.233 0.000 0.818 265 L CB 2.364 44.573 42.059 0.251 0.000 1.369 265 L HN 0.605 nan 8.230 nan 0.000 0.412 266 T N 2.454 117.101 114.554 0.156 0.000 2.949 266 T HA 0.385 4.741 4.350 0.009 0.000 0.300 266 T C -1.756 173.065 174.700 0.203 0.000 0.988 266 T CA -0.235 61.950 62.100 0.142 0.000 0.993 266 T CB 0.886 69.815 68.868 0.102 0.000 0.984 266 T HN 0.685 nan 8.240 nan 0.000 0.442 267 D N 2.716 123.269 120.400 0.255 0.000 2.391 267 D HA 0.601 5.246 4.640 0.009 0.000 0.245 267 D C -0.912 175.583 176.300 0.324 0.000 1.069 267 D CA -0.506 53.712 54.000 0.362 0.000 0.831 267 D CB 1.039 42.163 40.800 0.541 0.000 1.204 267 D HN 0.187 nan 8.370 nan 0.000 0.503 268 L N 3.762 125.087 121.223 0.170 0.000 2.334 268 L HA 0.734 5.080 4.340 0.009 0.000 0.272 268 L C -1.211 175.559 176.870 -0.167 0.000 1.020 268 L CA -0.635 54.213 54.840 0.013 0.000 0.812 268 L CB 1.909 43.961 42.059 -0.012 0.000 1.264 268 L HN 0.311 nan 8.230 nan 0.000 0.439 269 V N 3.760 123.456 119.914 -0.362 0.000 2.808 269 V HA 0.486 4.611 4.120 0.009 0.000 0.308 269 V C -0.447 175.426 176.094 -0.370 0.000 1.099 269 V CA -0.882 61.101 62.300 -0.529 0.000 0.920 269 V CB 1.994 33.130 31.823 -1.146 0.000 1.014 269 V HN 0.562 nan 8.190 nan 0.000 0.425 270 R N 2.164 122.480 120.500 -0.308 0.000 2.272 270 R HA 0.225 4.571 4.340 0.009 0.000 0.334 270 R C 0.112 176.276 176.300 -0.227 0.000 1.117 270 R CA -0.103 55.860 56.100 -0.229 0.000 0.966 270 R CB 0.612 30.790 30.300 -0.204 0.000 1.049 270 R HN 0.780 nan 8.270 nan 0.000 0.477 271 T N 3.570 118.027 114.554 -0.162 0.000 4.647 271 T HA 0.018 4.373 4.350 0.009 0.000 0.224 271 T C 0.491 175.161 174.700 -0.050 0.000 0.928 271 T CA 0.396 62.444 62.100 -0.086 0.000 0.969 271 T CB -0.296 68.551 68.868 -0.036 0.000 1.425 271 T HN 0.352 nan 8.240 nan 0.000 1.045 272 T N 1.362 115.863 114.554 -0.088 0.000 2.855 272 T HA 0.017 4.372 4.350 0.009 0.000 0.314 272 T C 1.611 176.323 174.700 0.021 0.000 1.077 272 T CA -0.322 61.746 62.100 -0.054 0.000 1.095 272 T CB 0.854 69.661 68.868 -0.101 0.000 0.987 272 T HN 0.360 nan 8.240 nan 0.000 0.546 273 S N 0.274 115.992 115.700 0.029 0.000 2.603 273 S HA -0.036 4.440 4.470 0.009 0.000 0.229 273 S C 1.712 176.371 174.600 0.098 0.000 0.972 273 S CA 0.568 58.805 58.200 0.061 0.000 0.935 273 S CB -0.329 62.895 63.200 0.040 0.000 0.769 273 S HN 0.544 nan 8.310 nan 0.000 0.536 274 K N 1.159 121.628 120.400 0.114 0.000 2.103 274 K HA -0.115 4.211 4.320 0.009 0.000 0.207 274 K C 1.510 178.277 176.600 0.277 0.000 1.048 274 K CA 1.311 57.705 56.287 0.177 0.000 0.930 274 K CB -0.483 32.121 32.500 0.174 0.000 0.716 274 K HN 0.618 nan 8.250 nan 0.000 0.444 275 M N -0.222 119.611 119.600 0.388 0.000 1.675 275 M HA 0.006 4.492 4.480 0.009 0.000 0.143 275 M C 0.566 176.967 176.300 0.168 0.000 1.189 275 M CA 0.933 56.451 55.300 0.363 0.000 0.675 275 M CB 0.189 33.085 32.600 0.494 0.000 0.986 275 M HN -0.014 nan 8.290 nan 0.000 0.353 276 S N -2.924 112.839 115.700 0.105 0.000 2.762 276 S HA 0.310 4.785 4.470 0.009 0.000 0.217 276 S C -0.245 174.376 174.600 0.035 0.000 0.752 276 S CA -0.253 57.982 58.200 0.059 0.000 1.029 276 S CB -0.417 62.803 63.200 0.032 0.000 1.502 276 S HN 0.744 nan 8.310 nan 0.000 0.510 277 S N 1.107 116.843 115.700 0.061 0.000 2.506 277 S HA 0.282 4.758 4.470 0.009 0.000 0.255 277 S C -0.381 174.288 174.600 0.114 0.000 0.976 277 S CA 0.186 58.422 58.200 0.061 0.000 1.493 277 S CB 0.489 63.694 63.200 0.007 0.000 1.241 277 S HN 0.738 nan 8.310 nan 0.000 0.655 278 Q N 1.677 121.567 119.800 0.150 0.000 2.867 278 Q HA -0.107 4.238 4.340 0.009 0.000 0.141 278 Q C -2.866 173.280 176.000 0.243 0.000 1.519 278 Q CA 0.051 55.965 55.803 0.185 0.000 0.471 278 Q CB -0.148 28.674 28.738 0.139 0.000 0.652 278 Q HN 0.238 nan 8.270 nan 0.000 0.319 279 P HA 0.104 nan 4.420 nan 0.000 0.269 279 P C -0.640 176.929 177.300 0.448 0.000 1.217 279 P CA -0.249 63.131 63.100 0.466 0.000 0.783 279 P CB 1.027 33.154 31.700 0.712 0.000 0.898 280 V N 1.914 122.043 119.914 0.359 0.000 2.864 280 V HA 0.346 4.472 4.120 0.009 0.000 0.314 280 V C -0.730 175.327 176.094 -0.062 0.000 1.073 280 V CA -0.854 61.524 62.300 0.131 0.000 0.956 280 V CB 1.965 33.770 31.823 -0.030 0.000 1.023 280 V HN 0.842 nan 8.190 nan 0.000 0.435 281 c N 6.420 124.830 118.600 -0.316 0.000 2.325 281 c HA 0.711 5.286 4.570 0.009 0.000 0.347 281 c C -0.150 173.708 174.090 -0.388 0.000 1.263 281 c CA -0.376 55.517 56.329 -0.727 0.000 1.806 281 c CB -0.236 41.766 42.510 -0.847 0.000 2.405 281 c HN 0.726 nan 8.230 nan 0.000 0.537 282 V N 7.778 127.450 119.914 -0.403 0.000 2.347 282 V HA 0.365 4.491 4.120 0.009 0.000 0.280 282 V C 0.031 175.859 176.094 -0.443 0.000 1.021 282 V CA -0.391 61.675 62.300 -0.391 0.000 0.847 282 V CB 1.283 32.875 31.823 -0.385 0.000 0.990 282 V HN 0.695 nan 8.190 nan 0.000 0.444 283 V N 5.951 125.619 119.914 -0.410 0.000 2.370 283 V HA 0.467 4.592 4.120 0.009 0.000 0.279 283 V C -0.495 175.300 176.094 -0.498 0.000 1.029 283 V CA -0.315 61.776 62.300 -0.348 0.000 0.870 283 V CB 1.174 32.879 31.823 -0.196 0.000 0.984 283 V HN 0.663 nan 8.190 nan 0.000 0.451 284 F N 4.669 124.473 119.950 -0.244 0.000 2.385 284 F HA 0.652 5.185 4.527 0.010 0.000 0.360 284 F C 0.142 175.844 175.800 -0.163 0.000 1.122 284 F CA -0.209 57.673 58.000 -0.197 0.000 1.090 284 F CB 1.020 39.895 39.000 -0.210 0.000 1.150 284 F HN 0.614 nan 8.300 nan 0.000 0.472 285 H N 0.556 119.572 119.070 -0.090 0.000 3.037 285 H HA 0.276 4.838 4.556 0.010 0.000 0.355 285 H C 0.180 175.469 175.328 -0.066 0.000 1.263 285 H CA -0.648 55.309 56.048 -0.151 0.000 1.129 285 H CB 1.437 31.044 29.762 -0.257 0.000 1.861 285 H HN 0.426 nan 8.280 nan 0.000 0.546 286 D N 0.564 120.509 120.400 -0.759 0.000 2.116 286 D HA -0.097 4.549 4.640 0.009 0.000 0.193 286 D C 0.480 176.726 176.300 -0.090 0.000 0.998 286 D CA 2.159 55.944 54.000 -0.358 0.000 0.836 286 D CB -0.251 40.311 40.800 -0.397 0.000 0.951 286 D HN 0.632 nan 8.370 nan 0.000 0.449 287 T N -0.083 114.532 114.554 0.101 0.000 2.913 287 T HA 0.353 4.708 4.350 0.009 0.000 0.297 287 T C 0.741 175.526 174.700 0.142 0.000 1.029 287 T CA -0.869 61.337 62.100 0.177 0.000 1.104 287 T CB 1.200 70.225 68.868 0.261 0.000 0.964 287 T HN 0.420 nan 8.240 nan 0.000 0.532 288 L N -0.158 121.109 121.223 0.074 0.000 3.639 288 L HA -0.200 4.145 4.340 0.009 0.000 0.648 288 L C 0.679 177.552 176.870 0.005 0.000 1.130 288 L CA 0.684 55.544 54.840 0.033 0.000 1.057 288 L CB -3.007 39.071 42.059 0.032 0.000 1.428 288 L HN 1.025 nan 8.230 nan 0.000 0.829 289 E N 1.644 121.851 120.200 0.013 0.000 2.217 289 E HA -0.075 4.280 4.350 0.009 0.000 0.219 289 E C 1.010 177.595 176.600 -0.026 0.000 1.070 289 E CA 2.570 58.986 56.400 0.028 0.000 0.889 289 E CB 0.053 29.787 29.700 0.058 0.000 0.768 289 E HN 1.017 nan 8.360 nan 0.000 0.465 290 A N 0.596 123.334 122.820 -0.137 0.000 2.495 290 A HA 0.245 4.571 4.320 0.009 0.000 0.297 290 A C -1.068 176.305 177.584 -0.352 0.000 1.036 290 A CA -0.609 51.161 52.037 -0.445 0.000 0.982 290 A CB 0.991 19.650 19.000 -0.569 0.000 1.476 290 A HN 0.016 nan 8.150 nan 0.000 0.393 291 Q N 0.815 120.395 119.800 -0.367 0.000 2.306 291 Q HA 0.691 5.036 4.340 0.009 0.000 0.265 291 Q C -0.671 175.010 176.000 -0.533 0.000 1.022 291 Q CA -0.914 54.656 55.803 -0.388 0.000 0.853 291 Q CB 2.740 31.259 28.738 -0.366 0.000 1.327 291 Q HN 0.594 nan 8.270 nan 0.000 0.449 292 V N 2.141 121.680 119.914 -0.624 0.000 2.532 292 V HA 0.447 4.572 4.120 0.009 0.000 0.295 292 V C -1.113 174.481 176.094 -0.834 0.000 1.041 292 V CA -0.623 61.334 62.300 -0.571 0.000 0.926 292 V CB 0.721 32.272 31.823 -0.455 0.000 0.992 292 V HN 0.621 nan 8.190 nan 0.000 0.457 293 Y N 1.543 121.668 120.300 -0.292 0.000 2.442 293 Y HA 0.635 5.190 4.550 0.009 0.000 0.344 293 Y C 0.606 176.361 175.900 -0.243 0.000 0.976 293 Y CA -0.672 57.279 58.100 -0.248 0.000 1.040 293 Y CB 2.449 40.781 38.460 -0.214 0.000 1.228 293 Y HN 0.808 nan 8.280 nan 0.000 0.451 294 T N -2.072 112.424 114.554 -0.097 0.000 2.708 294 T HA 0.649 5.004 4.350 0.009 0.000 0.256 294 T C 0.020 174.703 174.700 -0.028 0.000 0.946 294 T CA -0.467 61.562 62.100 -0.118 0.000 1.039 294 T CB 0.901 69.584 68.868 -0.309 0.000 1.557 294 T HN 1.600 nan 8.240 nan 0.000 0.576 295 c N -0.595 117.983 118.600 -0.036 0.000 0.168 295 c HA 0.164 4.740 4.570 0.009 0.000 0.017 295 c C 0.220 174.337 174.090 0.045 0.000 0.171 295 c CA -0.643 55.686 56.329 -0.001 0.000 0.499 295 c CB -2.683 39.817 42.510 -0.016 0.000 3.212 295 c HN 1.205 nan 8.230 nan 0.000 1.118 296 S N 0.799 116.524 115.700 0.041 0.000 3.137 296 S HA 0.842 5.318 4.470 0.009 0.000 0.292 296 S C 0.657 175.275 174.600 0.030 0.000 1.041 296 S CA 0.403 58.632 58.200 0.049 0.000 0.956 296 S CB 0.990 64.224 63.200 0.056 0.000 1.360 296 S HN 1.411 nan 8.310 nan 0.000 0.690 297 E N -0.245 119.970 120.200 0.026 0.000 4.976 297 E HA -0.213 4.142 4.350 0.009 0.000 0.222 297 E C 0.603 177.212 176.600 0.015 0.000 0.944 297 E CA 2.240 58.651 56.400 0.017 0.000 1.778 297 E CB -1.505 28.204 29.700 0.015 0.000 1.790 297 E HN 1.187 nan 8.360 nan 0.000 0.404 298 G N -1.938 106.873 108.800 0.018 0.000 2.456 298 G HA2 0.006 3.971 3.960 0.009 0.000 0.208 298 G HA3 0.006 3.971 3.960 0.009 0.000 0.208 298 G C 0.384 175.292 174.900 0.013 0.000 1.004 298 G CA 0.162 45.272 45.100 0.016 0.000 0.791 298 G HN 0.836 nan 8.290 nan 0.000 0.537 299 c N 0.000 118.608 118.600 0.014 0.000 2.653 299 c HA 0.000 4.576 4.570 0.009 0.000 0.325 299 c CA 0.000 56.333 56.329 0.007 0.000 1.963 299 c CB 0.000 42.514 42.510 0.007 0.000 2.134 299 c HN 0.000 nan 8.230 nan 0.000 0.568