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 3lrl_1_A DATA FIRST_RESID 19 DATA SEQUENCE VSPSYNGLGL TPQMGWDNWN TFAcDVSEQL LLDTADRISD LGLKDMGYKY DATA SEQUENCE IILDDcWSSG RDSDGFLVAD EQKFPNGMGH VADHLHNNSF LFGMYSSAGE DATA SEQUENCE YTcAGYPGSL GREEEDAQFF ANNRVDYLKY DNcYNKGQFG TPEISYHRYK DATA SEQUENCE AMSDALNKTG RPVFYSLCNW GQDLTFYWGS GIANSWRMSG DVTAEFTRPD DATA SEQUENCE SRcPcDGDEY DcKYAGFHcS IMNILNKAAP MGQNAGVGGW NDLDNLEVGV DATA SEQUENCE GNLTDDEEKA HFSMWAMVKS PLIIGANVNN LKASSYSIYS QASVIAINQD DATA SEQUENCE SNGIPATRVW RYYVSDTDEY GQGEIQMWSG PLDNGDQVVA LLNGGSVSRP DATA SEQUENCE MNTTLEEIFF DSNLGSKKLT STWDIYDLWA NRVDNSTASA ILGRNKTATG DATA SEQUENCE ILYNATEQSY KDGLSKNDTR LFGQKIGSLS PNAILNTTVP AHGIAFYRLR DATA SEQUENCE PS 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 19 V HA 0.000 nan 4.120 nan 0.000 0.244 19 V C 0.000 176.100 176.094 0.009 0.000 1.182 19 V CA 0.000 62.306 62.300 0.009 0.000 1.235 19 V CB 0.000 31.831 31.823 0.014 0.000 1.184 20 S N 0.749 116.451 115.700 0.002 0.000 2.547 20 S HA 0.878 5.343 4.470 -0.008 0.000 0.270 20 S C -3.109 171.497 174.600 0.009 0.000 1.150 20 S CA -0.992 57.215 58.200 0.011 0.000 0.850 20 S CB 1.877 65.088 63.200 0.018 0.000 1.118 20 S HN 1.059 nan 8.310 nan 0.000 0.461 21 P HA 0.205 nan 4.420 nan 0.000 0.270 21 P C 0.111 177.430 177.300 0.031 0.000 1.223 21 P CA -0.143 62.971 63.100 0.022 0.000 0.785 21 P CB 0.403 32.119 31.700 0.026 0.000 0.923 22 S N 0.692 116.406 115.700 0.022 0.000 2.558 22 S HA -0.049 4.416 4.470 -0.008 0.000 0.288 22 S C 1.252 175.886 174.600 0.058 0.000 1.318 22 S CA -0.299 57.923 58.200 0.035 0.000 1.056 22 S CB -0.251 62.953 63.200 0.007 0.000 0.853 22 S HN 0.525 nan 8.310 nan 0.000 0.505 23 Y N 4.364 124.654 120.300 -0.017 0.000 2.314 23 Y HA 0.075 4.620 4.550 -0.008 0.000 0.293 23 Y C 1.390 177.289 175.900 -0.002 0.000 1.129 23 Y CA 1.559 59.660 58.100 0.001 0.000 1.201 23 Y CB -0.185 38.287 38.460 0.020 0.000 0.999 23 Y HN 0.734 nan 8.280 nan 0.000 0.541 24 N N -0.824 117.413 118.700 -0.773 0.000 2.143 24 N HA 0.228 4.963 4.740 -0.008 0.000 0.222 24 N C 1.263 176.592 175.510 -0.302 0.000 1.264 24 N CA 0.376 53.010 53.050 -0.694 0.000 0.897 24 N CB 0.583 38.418 38.487 -1.087 0.000 1.092 24 N HN 0.529 nan 8.380 nan 0.000 0.516 25 G N 0.310 109.002 108.800 -0.180 0.000 2.176 25 G HA2 -0.252 3.703 3.960 -0.008 0.000 0.253 25 G HA3 -0.252 3.703 3.960 -0.008 0.000 0.253 25 G C -0.264 174.632 174.900 -0.007 0.000 0.979 25 G CA 0.605 45.667 45.100 -0.063 0.000 0.641 25 G HN 0.320 nan 8.290 nan 0.000 0.530 26 L N -0.583 120.618 121.223 -0.038 0.000 2.397 26 L HA 0.692 5.027 4.340 -0.008 0.000 0.266 26 L C 1.817 178.748 176.870 0.101 0.000 1.040 26 L CA -0.138 54.745 54.840 0.072 0.000 0.800 26 L CB 0.942 43.051 42.059 0.083 0.000 1.324 26 L HN 0.999 nan 8.230 nan 0.000 0.469 27 G N 0.240 109.234 108.800 0.324 0.000 2.273 27 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.280 27 G HA3 -0.243 3.712 3.960 -0.008 0.000 0.280 27 G C 0.599 175.822 174.900 0.539 0.000 1.047 27 G CA 0.447 45.857 45.100 0.516 0.000 0.869 27 G HN 0.491 nan 8.290 nan 0.000 0.502 28 L N -0.206 121.250 121.223 0.389 0.000 2.201 28 L HA 0.102 4.437 4.340 -0.008 0.000 0.212 28 L C 1.871 179.011 176.870 0.450 0.000 1.105 28 L CA 1.675 56.716 54.840 0.336 0.000 0.775 28 L CB -0.541 41.647 42.059 0.214 0.000 0.913 28 L HN 0.668 nan 8.230 nan 0.000 0.440 29 T N -4.511 110.274 114.554 0.385 0.000 2.901 29 T HA 0.499 4.844 4.350 -0.008 0.000 0.293 29 T C -2.821 171.816 174.700 -0.105 0.000 1.084 29 T CA -2.255 59.916 62.100 0.118 0.000 1.008 29 T CB 1.896 70.758 68.868 -0.010 0.000 1.170 29 T HN -0.336 nan 8.240 nan 0.000 0.509 30 P HA 0.100 nan 4.420 nan 0.000 0.266 30 P C 0.063 177.239 177.300 -0.206 0.000 1.195 30 P CA -0.249 62.395 63.100 -0.759 0.000 0.768 30 P CB 0.349 31.511 31.700 -0.897 0.000 0.838 31 Q N 3.792 123.566 119.800 -0.044 0.000 2.454 31 Q HA 0.218 4.553 4.340 -0.008 0.000 0.247 31 Q C -0.799 175.181 176.000 -0.033 0.000 1.028 31 Q CA 0.575 56.347 55.803 -0.052 0.000 0.910 31 Q CB 0.452 28.916 28.738 -0.457 0.000 1.276 31 Q HN 0.434 nan 8.270 nan 0.000 0.489 32 M N 0.355 119.995 119.600 0.068 0.000 2.572 32 M HA 0.774 5.249 4.480 -0.008 0.000 0.299 32 M C -0.131 176.319 176.300 0.250 0.000 1.205 32 M CA -0.271 55.069 55.300 0.067 0.000 0.876 32 M CB 2.864 35.342 32.600 -0.203 0.000 1.728 32 M HN 1.019 nan 8.290 nan 0.000 0.458 33 G N 0.566 109.600 108.800 0.390 0.000 2.512 33 G HA2 0.338 4.293 3.960 -0.008 0.000 0.181 33 G HA3 0.338 4.293 3.960 -0.008 0.000 0.181 33 G C -2.928 172.211 174.900 0.399 0.000 1.173 33 G CA -0.635 44.707 45.100 0.402 0.000 0.988 33 G HN 0.783 nan 8.290 nan 0.000 0.485 34 W N 1.122 122.462 121.300 0.067 0.000 3.256 34 W HA 0.667 5.322 4.660 -0.009 0.000 0.324 34 W C -2.157 174.380 176.519 0.030 0.000 1.196 34 W CA -0.636 56.721 57.345 0.021 0.000 1.206 34 W CB 2.043 31.481 29.460 -0.037 0.000 1.385 34 W HN 0.561 nan 8.180 nan 0.000 0.522 35 D N 3.335 123.275 120.400 -0.766 0.000 2.649 35 D HA 0.134 4.769 4.640 -0.008 0.000 0.249 35 D C 0.438 176.015 176.300 -1.205 0.000 1.112 35 D CA -0.346 53.209 54.000 -0.742 0.000 0.850 35 D CB 1.439 42.090 40.800 -0.249 0.000 1.399 35 D HN 0.645 nan 8.370 nan 0.000 0.503 36 N N 3.194 121.235 118.700 -1.099 0.000 2.571 36 N HA -0.070 4.665 4.740 -0.008 0.000 0.189 36 N C 1.360 176.899 175.510 0.049 0.000 1.154 36 N CA -0.015 52.599 53.050 -0.727 0.000 0.907 36 N CB 0.099 38.390 38.487 -0.327 0.000 0.977 36 N HN 0.472 nan 8.380 nan 0.000 0.449 37 W N 1.680 122.883 121.300 -0.162 0.000 2.484 37 W HA 0.010 4.666 4.660 -0.007 0.000 0.320 37 W C 0.870 177.383 176.519 -0.010 0.000 1.159 37 W CA 0.732 58.054 57.345 -0.038 0.000 1.352 37 W CB -0.618 28.800 29.460 -0.069 0.000 1.185 37 W HN 0.086 nan 8.180 nan 0.000 0.470 38 N N 0.125 118.871 118.700 0.077 0.000 2.476 38 N HA -0.198 4.537 4.740 -0.008 0.000 0.196 38 N C 1.184 176.575 175.510 -0.197 0.000 1.024 38 N CA 2.543 55.587 53.050 -0.010 0.000 0.909 38 N CB -0.464 38.059 38.487 0.061 0.000 0.947 38 N HN 0.406 nan 8.380 nan 0.000 0.450 39 T N -6.504 107.854 114.554 -0.327 0.000 3.080 39 T HA 0.252 4.597 4.350 -0.008 0.000 0.280 39 T C 0.779 174.911 174.700 -0.947 0.000 0.926 39 T CA -0.332 61.384 62.100 -0.641 0.000 0.883 39 T CB -0.258 68.130 68.868 -0.800 0.000 1.194 39 T HN 0.068 nan 8.240 nan 0.000 0.541 40 F N 1.611 121.413 119.950 -0.247 0.000 2.856 40 F HA 0.773 5.295 4.527 -0.008 0.000 0.338 40 F C 1.629 177.211 175.800 -0.363 0.000 1.100 40 F CA -0.481 57.396 58.000 -0.204 0.000 1.150 40 F CB 0.245 39.226 39.000 -0.032 0.000 1.101 40 F HN 0.329 nan 8.300 nan 0.000 0.548 41 A N 0.264 122.652 122.820 -0.720 0.000 5.668 41 A HA -0.376 3.939 4.320 -0.008 0.000 0.317 41 A C 1.603 178.998 177.584 -0.314 0.000 1.826 41 A CA 1.576 52.848 52.037 -1.275 0.000 0.735 41 A CB -1.672 16.843 19.000 -0.808 0.000 1.336 41 A HN 0.458 nan 8.150 nan 0.000 0.396 42 c N -0.368 118.229 118.600 -0.004 0.000 2.511 42 c HA 0.213 4.778 4.570 -0.008 0.000 0.277 42 c C 1.288 175.465 174.090 0.146 0.000 1.451 42 c CA 1.030 57.488 56.329 0.216 0.000 1.735 42 c CB -1.784 40.892 42.510 0.277 0.000 1.704 42 c HN 0.714 nan 8.230 nan 0.000 0.571 43 D N 1.487 121.940 120.400 0.089 0.000 2.845 43 D HA 0.223 4.858 4.640 -0.008 0.000 0.235 43 D C 0.266 176.612 176.300 0.077 0.000 1.158 43 D CA 0.148 54.195 54.000 0.078 0.000 0.990 43 D CB -0.042 40.797 40.800 0.066 0.000 1.094 43 D HN 0.343 nan 8.370 nan 0.000 0.486 44 V N -0.684 119.282 119.914 0.087 0.000 2.732 44 V HA 0.913 5.028 4.120 -0.008 0.000 0.310 44 V C 0.120 176.142 176.094 -0.122 0.000 1.053 44 V CA -0.747 61.598 62.300 0.075 0.000 0.957 44 V CB 1.590 33.572 31.823 0.266 0.000 1.018 44 V HN 0.296 nan 8.190 nan 0.000 0.452 45 S N 0.470 116.059 115.700 -0.184 0.000 2.656 45 S HA 0.453 4.918 4.470 -0.008 0.000 0.273 45 S C 0.576 175.045 174.600 -0.218 0.000 1.168 45 S CA 0.012 57.935 58.200 -0.462 0.000 0.817 45 S CB 1.692 64.730 63.200 -0.270 0.000 1.146 45 S HN 0.942 nan 8.310 nan 0.000 0.475 46 E N 0.006 120.092 120.200 -0.191 0.000 2.118 46 E HA -0.246 4.099 4.350 -0.008 0.000 0.195 46 E C 1.729 178.325 176.600 -0.006 0.000 0.992 46 E CA 1.553 58.017 56.400 0.106 0.000 0.804 46 E CB -0.131 29.659 29.700 0.149 0.000 0.741 46 E HN 0.583 nan 8.360 nan 0.000 0.458 47 Q N 0.583 120.345 119.800 -0.064 0.000 2.046 47 Q HA -0.132 4.203 4.340 -0.008 0.000 0.200 47 Q C 2.201 178.141 176.000 -0.099 0.000 0.975 47 Q CA 1.342 57.095 55.803 -0.083 0.000 0.836 47 Q CB -0.460 28.232 28.738 -0.076 0.000 0.896 47 Q HN 0.377 nan 8.270 nan 0.000 0.428 48 L N -0.303 120.859 121.223 -0.101 0.000 1.971 48 L HA -0.196 4.139 4.340 -0.008 0.000 0.215 48 L C 2.099 178.883 176.870 -0.143 0.000 1.072 48 L CA 1.869 56.624 54.840 -0.142 0.000 0.758 48 L CB -0.852 41.110 42.059 -0.161 0.000 0.889 48 L HN 0.395 nan 8.230 nan 0.000 0.433 49 L N -0.977 120.222 121.223 -0.041 0.000 2.079 49 L HA -0.201 4.134 4.340 -0.008 0.000 0.210 49 L C 2.259 179.056 176.870 -0.121 0.000 1.081 49 L CA 1.826 56.674 54.840 0.014 0.000 0.752 49 L CB -0.424 41.732 42.059 0.161 0.000 0.896 49 L HN 0.333 nan 8.230 nan 0.000 0.433 50 L N -1.583 119.558 121.223 -0.136 0.000 2.162 50 L HA -0.106 4.229 4.340 -0.008 0.000 0.205 50 L C 2.142 178.898 176.870 -0.191 0.000 1.086 50 L CA 0.623 55.351 54.840 -0.186 0.000 0.778 50 L CB -0.733 41.197 42.059 -0.215 0.000 0.928 50 L HN 0.205 nan 8.230 nan 0.000 0.446 51 D N -0.127 120.166 120.400 -0.178 0.000 2.104 51 D HA -0.173 4.462 4.640 -0.008 0.000 0.194 51 D C 2.130 178.295 176.300 -0.225 0.000 0.994 51 D CA 1.767 55.664 54.000 -0.171 0.000 0.830 51 D CB -0.273 40.438 40.800 -0.149 0.000 0.959 51 D HN 0.191 nan 8.370 nan 0.000 0.452 52 T N 0.779 115.138 114.554 -0.325 0.000 2.708 52 T HA -0.112 4.233 4.350 -0.008 0.000 0.266 52 T C 2.005 176.391 174.700 -0.524 0.000 1.037 52 T CA 1.556 63.349 62.100 -0.513 0.000 1.146 52 T CB -0.355 68.016 68.868 -0.827 0.000 0.865 52 T HN 0.210 nan 8.240 nan 0.000 0.435 53 A N 2.168 124.698 122.820 -0.482 0.000 1.873 53 A HA -0.239 4.077 4.320 -0.008 0.000 0.218 53 A C 2.111 179.620 177.584 -0.126 0.000 1.193 53 A CA 2.150 53.877 52.037 -0.516 0.000 0.629 53 A CB -0.887 17.790 19.000 -0.538 0.000 0.826 53 A HN 0.384 nan 8.150 nan 0.000 0.447 54 D N -0.938 119.413 120.400 -0.082 0.000 2.104 54 D HA -0.175 4.460 4.640 -0.008 0.000 0.194 54 D C 2.075 178.365 176.300 -0.017 0.000 0.994 54 D CA 1.689 55.689 54.000 -0.001 0.000 0.830 54 D CB -0.353 40.417 40.800 -0.051 0.000 0.959 54 D HN 0.396 nan 8.370 nan 0.000 0.452 55 R N 0.855 121.294 120.500 -0.101 0.000 2.096 55 R HA -0.070 4.265 4.340 -0.008 0.000 0.240 55 R C 2.311 178.562 176.300 -0.083 0.000 1.139 55 R CA 1.055 57.084 56.100 -0.118 0.000 0.952 55 R CB -0.746 29.440 30.300 -0.191 0.000 0.854 55 R HN 0.224 nan 8.270 nan 0.000 0.436 56 I N -0.251 120.270 120.570 -0.083 0.000 2.315 56 I HA -0.241 3.924 4.170 -0.008 0.000 0.248 56 I C 2.370 178.577 176.117 0.149 0.000 1.117 56 I CA 1.454 62.760 61.300 0.009 0.000 1.404 56 I CB -0.409 37.583 38.000 -0.013 0.000 1.071 56 I HN 0.272 nan 8.210 nan 0.000 0.419 57 S N 0.691 116.526 115.700 0.225 0.000 2.345 57 S HA -0.202 4.263 4.470 -0.008 0.000 0.220 57 S C 1.722 176.340 174.600 0.029 0.000 1.031 57 S CA 1.674 59.921 58.200 0.080 0.000 0.996 57 S CB -0.225 63.003 63.200 0.046 0.000 0.882 57 S HN 0.357 nan 8.310 nan 0.000 0.445 58 D N 1.358 121.769 120.400 0.019 0.000 2.133 58 D HA -0.080 4.555 4.640 -0.008 0.000 0.195 58 D C 1.715 178.020 176.300 0.008 0.000 0.997 58 D CA 0.998 54.996 54.000 -0.003 0.000 0.840 58 D CB -0.434 40.350 40.800 -0.026 0.000 0.947 58 D HN 0.400 nan 8.370 nan 0.000 0.452 59 L N -0.467 120.765 121.223 0.015 0.000 2.622 59 L HA 0.072 4.407 4.340 -0.008 0.000 0.233 59 L C 1.682 178.652 176.870 0.165 0.000 1.156 59 L CA 0.546 55.425 54.840 0.065 0.000 0.866 59 L CB -0.322 41.757 42.059 0.034 0.000 0.980 59 L HN 0.159 nan 8.230 nan 0.000 0.448 60 G N -0.300 108.563 108.800 0.105 0.000 2.184 60 G HA2 -0.320 3.635 3.960 -0.008 0.000 0.264 60 G HA3 -0.320 3.635 3.960 -0.008 0.000 0.264 60 G C 0.890 175.876 174.900 0.144 0.000 0.975 60 G CA 0.550 45.712 45.100 0.103 0.000 0.642 60 G HN 0.343 nan 8.290 nan 0.000 0.536 61 L N 0.122 121.449 121.223 0.174 0.000 2.056 61 L HA 0.023 4.358 4.340 -0.008 0.000 0.207 61 L C 2.771 179.841 176.870 0.333 0.000 1.078 61 L CA 1.984 56.974 54.840 0.249 0.000 0.749 61 L CB -0.439 41.661 42.059 0.069 0.000 0.901 61 L HN 0.384 nan 8.230 nan 0.000 0.433 62 K N 0.453 120.978 120.400 0.209 0.000 2.034 62 K HA -0.257 4.058 4.320 -0.008 0.000 0.214 62 K C 1.437 178.066 176.600 0.048 0.000 1.051 62 K CA 2.161 58.516 56.287 0.113 0.000 0.931 62 K CB -0.134 32.240 32.500 -0.210 0.000 0.715 62 K HN 0.298 nan 8.250 nan 0.000 0.446 63 D N 0.031 120.438 120.400 0.011 0.000 2.363 63 D HA -0.051 4.584 4.640 -0.008 0.000 0.226 63 D C 1.585 177.896 176.300 0.018 0.000 1.020 63 D CA 0.623 54.604 54.000 -0.031 0.000 0.892 63 D CB 0.173 40.931 40.800 -0.070 0.000 0.900 63 D HN 0.422 nan 8.370 nan 0.000 0.531 64 M N -1.037 118.646 119.600 0.138 0.000 2.514 64 M HA 0.089 4.564 4.480 -0.008 0.000 0.258 64 M C 1.415 177.832 176.300 0.194 0.000 1.119 64 M CA 0.820 56.258 55.300 0.230 0.000 1.111 64 M CB 0.830 33.642 32.600 0.354 0.000 1.390 64 M HN 0.140 nan 8.290 nan 0.000 0.475 65 G N -0.861 108.000 108.800 0.100 0.000 2.672 65 G HA2 -0.164 3.791 3.960 -0.008 0.000 0.197 65 G HA3 -0.164 3.791 3.960 -0.008 0.000 0.197 65 G C -0.312 174.578 174.900 -0.018 0.000 0.995 65 G CA -0.715 44.394 45.100 0.016 0.000 0.754 65 G HN 0.373 nan 8.290 nan 0.000 0.505 66 Y N 1.997 122.384 120.300 0.145 0.000 2.623 66 Y HA 0.485 5.030 4.550 -0.007 0.000 0.341 66 Y C 1.680 177.709 175.900 0.215 0.000 1.292 66 Y CA 0.395 58.597 58.100 0.171 0.000 1.840 66 Y CB 0.455 39.015 38.460 0.167 0.000 1.865 66 Y HN 0.135 nan 8.280 nan 0.000 0.440 67 K N 0.314 120.858 120.400 0.240 0.000 2.334 67 K HA 0.088 4.403 4.320 -0.008 0.000 0.195 67 K C -0.659 176.032 176.600 0.151 0.000 1.045 67 K CA 0.106 56.496 56.287 0.171 0.000 1.004 67 K CB 0.396 32.849 32.500 -0.079 0.000 0.837 67 K HN 0.305 nan 8.250 nan 0.000 0.510 68 Y N 1.472 121.870 120.300 0.164 0.000 2.452 68 Y HA 0.147 4.692 4.550 -0.009 0.000 0.348 68 Y C 0.121 176.035 175.900 0.024 0.000 0.985 68 Y CA -0.776 57.328 58.100 0.007 0.000 1.214 68 Y CB 0.471 38.738 38.460 -0.321 0.000 1.136 68 Y HN -0.123 nan 8.280 nan 0.000 0.523 69 I N 6.469 127.152 120.570 0.188 0.000 2.291 69 I HA 0.182 4.347 4.170 -0.008 0.000 0.292 69 I C -0.135 176.085 176.117 0.171 0.000 1.064 69 I CA -0.495 60.915 61.300 0.184 0.000 1.269 69 I CB 0.138 38.146 38.000 0.014 0.000 1.418 69 I HN 0.506 nan 8.210 nan 0.000 0.485 70 I N 6.965 127.564 120.570 0.048 0.000 2.307 70 I HA 0.186 4.351 4.170 -0.008 0.000 0.289 70 I C -0.004 176.084 176.117 -0.049 0.000 1.021 70 I CA -0.752 60.493 61.300 -0.092 0.000 1.224 70 I CB 1.403 39.274 38.000 -0.216 0.000 1.376 70 I HN 0.321 nan 8.210 nan 0.000 0.470 71 L N 7.113 128.337 121.223 0.001 0.000 2.367 71 L HA 0.296 4.631 4.340 -0.008 0.000 0.275 71 L C 0.017 176.914 176.870 0.045 0.000 1.129 71 L CA 0.838 55.712 54.840 0.057 0.000 0.839 71 L CB 0.447 42.559 42.059 0.089 0.000 1.133 71 L HN 0.606 nan 8.230 nan 0.000 0.453 72 D N 1.876 122.331 120.400 0.092 0.000 2.538 72 D HA 0.118 4.753 4.640 -0.008 0.000 0.262 72 D C -0.689 175.580 176.300 -0.052 0.000 1.186 72 D CA -0.577 53.402 54.000 -0.035 0.000 1.090 72 D CB 1.129 41.901 40.800 -0.046 0.000 1.187 72 D HN 0.593 nan 8.370 nan 0.000 0.614 73 D N -0.876 119.187 120.400 -0.561 0.000 2.335 73 D HA -0.027 4.608 4.640 -0.008 0.000 0.236 73 D C 0.387 176.695 176.300 0.014 0.000 1.297 73 D CA 0.346 54.109 54.000 -0.395 0.000 0.906 73 D CB 0.317 40.701 40.800 -0.693 0.000 1.164 73 D HN 0.589 nan 8.370 nan 0.000 0.469 74 c N 0.122 118.527 118.600 -0.326 0.000 4.456 74 c HA -0.126 4.439 4.570 -0.008 0.000 0.288 74 c C 1.622 175.480 174.090 -0.387 0.000 1.374 74 c CA 0.119 55.919 56.329 -0.881 0.000 1.956 74 c CB -2.710 39.686 42.510 -0.190 0.000 1.255 74 c HN 0.742 nan 8.230 nan 0.000 0.788 75 W N 1.712 122.917 121.300 -0.157 0.000 2.996 75 W HA 0.338 4.993 4.660 -0.009 0.000 0.270 75 W C 0.640 177.270 176.519 0.185 0.000 1.280 75 W CA 0.755 58.203 57.345 0.172 0.000 1.549 75 W CB -0.953 28.578 29.460 0.117 0.000 1.079 75 W HN 0.647 nan 8.180 nan 0.000 0.629 76 S N 1.008 116.310 115.700 -0.664 0.000 2.722 76 S HA 0.464 4.929 4.470 -0.008 0.000 0.292 76 S C 0.710 175.284 174.600 -0.044 0.000 1.135 76 S CA 0.084 57.935 58.200 -0.581 0.000 1.003 76 S CB 1.817 64.258 63.200 -1.265 0.000 1.067 76 S HN 0.131 nan 8.310 nan 0.000 0.546 77 S N -0.980 114.722 115.700 0.005 0.000 2.632 77 S HA 0.632 5.097 4.470 -0.008 0.000 0.237 77 S C 0.928 175.553 174.600 0.042 0.000 1.037 77 S CA 0.215 58.473 58.200 0.096 0.000 1.009 77 S CB -0.131 63.140 63.200 0.119 0.000 0.974 77 S HN 1.825 nan 8.310 nan 0.000 0.544 78 G N 1.147 109.935 108.800 -0.020 0.000 2.292 78 G HA2 0.247 4.202 3.960 -0.008 0.000 0.194 78 G HA3 0.247 4.202 3.960 -0.008 0.000 0.194 78 G C -1.824 173.045 174.900 -0.052 0.000 1.329 78 G CA -1.080 44.003 45.100 -0.029 0.000 1.100 78 G HN 0.370 nan 8.290 nan 0.000 0.470 79 R N 0.708 121.197 120.500 -0.017 0.000 2.750 79 R HA 0.540 4.875 4.340 -0.008 0.000 0.281 79 R C -0.756 175.572 176.300 0.047 0.000 0.972 79 R CA -0.512 55.589 56.100 0.002 0.000 0.912 79 R CB 1.979 32.269 30.300 -0.016 0.000 1.187 79 R HN 0.811 nan 8.270 nan 0.000 0.464 80 D N 0.201 120.656 120.400 0.092 0.000 2.398 80 D HA -0.038 4.597 4.640 -0.008 0.000 0.264 80 D C 0.945 177.290 176.300 0.074 0.000 1.263 80 D CA -0.377 53.678 54.000 0.093 0.000 1.037 80 D CB 0.339 41.212 40.800 0.123 0.000 1.101 80 D HN 0.407 nan 8.370 nan 0.000 0.551 81 S N -1.545 114.190 115.700 0.059 0.000 2.447 81 S HA -0.141 4.324 4.470 -0.008 0.000 0.233 81 S C 0.876 175.505 174.600 0.048 0.000 1.006 81 S CA 0.693 58.919 58.200 0.043 0.000 0.957 81 S CB -0.312 62.906 63.200 0.030 0.000 0.773 81 S HN 0.472 nan 8.310 nan 0.000 0.507 82 D N 1.190 121.629 120.400 0.066 0.000 2.340 82 D HA 0.243 4.878 4.640 -0.008 0.000 0.220 82 D C 1.403 177.787 176.300 0.139 0.000 1.039 82 D CA 0.759 54.807 54.000 0.079 0.000 0.866 82 D CB 0.201 41.025 40.800 0.039 0.000 0.913 82 D HN 0.617 nan 8.370 nan 0.000 0.523 83 G N 0.890 109.767 108.800 0.128 0.000 2.157 83 G HA2 -0.281 3.674 3.960 -0.008 0.000 0.248 83 G HA3 -0.281 3.674 3.960 -0.008 0.000 0.248 83 G C 0.081 175.057 174.900 0.127 0.000 0.979 83 G CA -0.385 44.776 45.100 0.103 0.000 0.650 83 G HN 0.270 nan 8.290 nan 0.000 0.529 84 F N 0.915 120.865 119.950 -0.001 0.000 2.384 84 F HA 0.652 5.174 4.527 -0.008 0.000 0.338 84 F C 1.212 176.978 175.800 -0.057 0.000 1.103 84 F CA -0.930 57.074 58.000 0.007 0.000 1.157 84 F CB 0.726 39.774 39.000 0.080 0.000 1.167 84 F HN 0.055 nan 8.300 nan 0.000 0.529 85 L N 4.391 125.427 121.223 -0.312 0.000 2.525 85 L HA 0.120 4.455 4.340 -0.008 0.000 0.278 85 L C -0.549 176.204 176.870 -0.195 0.000 1.218 85 L CA -0.061 54.512 54.840 -0.446 0.000 0.878 85 L CB 0.195 41.687 42.059 -0.946 0.000 1.127 85 L HN 0.229 nan 8.230 nan 0.000 0.492 86 V N 3.521 123.377 119.914 -0.096 0.000 2.378 86 V HA 0.448 4.563 4.120 -0.008 0.000 0.288 86 V C 0.424 176.604 176.094 0.143 0.000 1.016 86 V CA -0.759 61.615 62.300 0.123 0.000 0.840 86 V CB 1.523 33.421 31.823 0.126 0.000 0.994 86 V HN 0.887 nan 8.190 nan 0.000 0.431 87 A N 3.462 126.542 122.820 0.434 0.000 2.462 87 A HA 0.243 4.558 4.320 -0.008 0.000 0.243 87 A C 0.412 178.254 177.584 0.430 0.000 1.076 87 A CA -0.163 52.224 52.037 0.583 0.000 0.773 87 A CB 0.119 19.547 19.000 0.713 0.000 1.010 87 A HN 0.864 nan 8.150 nan 0.000 0.493 88 D N 1.902 122.579 120.400 0.462 0.000 2.451 88 D HA -0.061 4.574 4.640 -0.008 0.000 0.254 88 D C 1.338 177.846 176.300 0.347 0.000 1.204 88 D CA 0.460 54.673 54.000 0.355 0.000 0.896 88 D CB 0.619 41.623 40.800 0.341 0.000 1.136 88 D HN 0.693 nan 8.370 nan 0.000 0.499 89 E N 2.989 123.331 120.200 0.236 0.000 2.274 89 E HA -0.201 4.145 4.350 -0.008 0.000 0.194 89 E C 0.933 177.613 176.600 0.133 0.000 0.996 89 E CA 0.520 57.037 56.400 0.194 0.000 0.840 89 E CB 0.058 29.848 29.700 0.150 0.000 0.772 89 E HN 0.472 nan 8.360 nan 0.000 0.491 90 Q N 1.468 121.329 119.800 0.103 0.000 2.096 90 Q HA -0.001 4.334 4.340 -0.008 0.000 0.197 90 Q C 1.884 177.869 176.000 -0.025 0.000 0.964 90 Q CA 1.200 57.029 55.803 0.044 0.000 0.838 90 Q CB -0.172 28.591 28.738 0.042 0.000 0.906 90 Q HN 0.357 nan 8.270 nan 0.000 0.444 91 K N -0.433 119.924 120.400 -0.072 0.000 2.167 91 K HA 0.048 4.363 4.320 -0.008 0.000 0.203 91 K C 0.002 176.154 176.600 -0.746 0.000 1.052 91 K CA 0.539 56.575 56.287 -0.420 0.000 0.956 91 K CB 0.303 32.513 32.500 -0.482 0.000 0.735 91 K HN 0.053 nan 8.250 nan 0.000 0.451 92 F N 0.725 120.772 119.950 0.161 0.000 2.769 92 F HA 0.234 4.756 4.527 -0.008 0.000 0.358 92 F C -2.026 173.862 175.800 0.146 0.000 1.285 92 F CA -2.055 56.046 58.000 0.167 0.000 1.199 92 F CB 1.492 40.631 39.000 0.230 0.000 1.558 92 F HN -0.149 nan 8.300 nan 0.000 0.583 93 P HA -0.103 nan 4.420 nan 0.000 0.225 93 P C 0.447 177.818 177.300 0.118 0.000 1.148 93 P CA 1.311 64.490 63.100 0.131 0.000 0.779 93 P CB 0.407 32.150 31.700 0.073 0.000 0.780 94 N N -0.775 118.010 118.700 0.143 0.000 2.254 94 N HA 0.158 4.893 4.740 -0.008 0.000 0.190 94 N C 1.118 176.712 175.510 0.141 0.000 1.107 94 N CA 0.906 53.990 53.050 0.057 0.000 0.869 94 N CB 0.830 39.262 38.487 -0.091 0.000 0.983 94 N HN 0.156 nan 8.380 nan 0.000 0.487 95 G N 1.307 110.251 108.800 0.240 0.000 2.756 95 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.678 95 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.678 95 G C 0.651 175.680 174.900 0.215 0.000 1.349 95 G CA -0.338 44.910 45.100 0.248 0.000 0.847 95 G HN -0.098 nan 8.290 nan 0.000 0.548 96 M N 0.867 120.556 119.600 0.147 0.000 2.236 96 M HA 0.070 4.545 4.480 -0.008 0.000 0.266 96 M C 2.847 179.167 176.300 0.034 0.000 1.070 96 M CA 2.321 57.659 55.300 0.063 0.000 1.137 96 M CB -1.880 30.763 32.600 0.072 0.000 1.378 96 M HN 1.119 nan 8.290 nan 0.000 0.426 97 G N -1.001 107.825 108.800 0.043 0.000 2.469 97 G HA2 -0.297 3.658 3.960 -0.008 0.000 0.220 97 G HA3 -0.297 3.658 3.960 -0.008 0.000 0.220 97 G C 1.525 176.445 174.900 0.033 0.000 1.136 97 G CA 1.493 46.615 45.100 0.037 0.000 0.759 97 G HN 0.498 nan 8.290 nan 0.000 0.562 98 H N -0.091 118.968 119.070 -0.019 0.000 2.389 98 H HA 0.036 4.587 4.556 -0.008 0.000 0.299 98 H C 2.582 177.898 175.328 -0.021 0.000 1.081 98 H CA 1.302 57.346 56.048 -0.007 0.000 1.345 98 H CB -0.036 29.761 29.762 0.057 0.000 1.393 98 H HN 0.137 nan 8.280 nan 0.000 0.520 99 V N 0.630 120.486 119.914 -0.097 0.000 2.295 99 V HA -0.265 3.850 4.120 -0.008 0.000 0.246 99 V C 2.744 178.480 176.094 -0.598 0.000 1.049 99 V CA 1.613 63.724 62.300 -0.314 0.000 1.024 99 V CB -1.374 30.220 31.823 -0.382 0.000 0.648 99 V HN 0.652 nan 8.190 nan 0.000 0.447 100 A N 0.393 122.793 122.820 -0.700 0.000 1.884 100 A HA -0.328 3.987 4.320 -0.008 0.000 0.219 100 A C 2.006 179.230 177.584 -0.599 0.000 1.197 100 A CA 2.412 54.044 52.037 -0.675 0.000 0.637 100 A CB -0.841 18.052 19.000 -0.178 0.000 0.827 100 A HN 0.565 nan 8.150 nan 0.000 0.450 101 D N -1.121 119.100 120.400 -0.299 0.000 2.104 101 D HA -0.155 4.480 4.640 -0.008 0.000 0.194 101 D C 1.826 177.997 176.300 -0.215 0.000 0.994 101 D CA 1.452 55.345 54.000 -0.177 0.000 0.830 101 D CB -0.662 40.021 40.800 -0.195 0.000 0.959 101 D HN 0.574 nan 8.370 nan 0.000 0.452 102 H N 0.535 119.433 119.070 -0.287 0.000 2.319 102 H HA -0.073 4.479 4.556 -0.008 0.000 0.297 102 H C 2.506 177.759 175.328 -0.126 0.000 1.097 102 H CA 0.807 56.725 56.048 -0.216 0.000 1.285 102 H CB -0.433 29.169 29.762 -0.267 0.000 1.368 102 H HN 0.167 nan 8.280 nan 0.000 0.495 103 L N -0.376 120.803 121.223 -0.074 0.000 2.012 103 L HA -0.222 4.114 4.340 -0.008 0.000 0.210 103 L C 2.494 179.446 176.870 0.136 0.000 1.073 103 L CA 1.426 56.269 54.840 0.005 0.000 0.748 103 L CB -0.608 41.348 42.059 -0.173 0.000 0.891 103 L HN 0.400 nan 8.230 nan 0.000 0.431 104 H N -0.848 118.266 119.070 0.073 0.000 2.387 104 H HA -0.104 4.447 4.556 -0.008 0.000 0.299 104 H C 1.891 177.230 175.328 0.019 0.000 1.090 104 H CA 1.024 57.102 56.048 0.050 0.000 1.332 104 H CB 0.104 29.882 29.762 0.027 0.000 1.386 104 H HN 0.320 nan 8.280 nan 0.000 0.516 105 N N 0.487 119.259 118.700 0.120 0.000 2.453 105 N HA -0.115 4.620 4.740 -0.008 0.000 0.183 105 N C 0.948 176.489 175.510 0.050 0.000 1.041 105 N CA 0.693 53.776 53.050 0.056 0.000 0.900 105 N CB -0.020 38.471 38.487 0.007 0.000 0.961 105 N HN 0.269 nan 8.380 nan 0.000 0.443 106 N N 0.080 118.830 118.700 0.084 0.000 2.321 106 N HA 0.083 4.818 4.740 -0.008 0.000 0.242 106 N C -0.698 174.743 175.510 -0.115 0.000 1.141 106 N CA -0.112 52.954 53.050 0.027 0.000 0.864 106 N CB -0.099 38.455 38.487 0.112 0.000 1.100 106 N HN -0.171 nan 8.380 nan 0.000 0.510 107 S N -0.792 114.880 115.700 -0.047 0.000 3.521 107 S HA -0.221 4.244 4.470 -0.008 0.000 0.328 107 S C 0.028 174.535 174.600 -0.155 0.000 1.165 107 S CA 0.545 58.688 58.200 -0.096 0.000 0.941 107 S CB -2.224 60.883 63.200 -0.155 0.000 0.951 107 S HN 0.425 nan 8.310 nan 0.000 0.539 108 F N 0.376 120.352 119.950 0.043 0.000 2.380 108 F HA 0.609 5.131 4.527 -0.008 0.000 0.321 108 F C 0.896 176.754 175.800 0.098 0.000 1.103 108 F CA -0.909 57.111 58.000 0.034 0.000 1.067 108 F CB 0.639 39.655 39.000 0.026 0.000 1.265 108 F HN 0.034 nan 8.300 nan 0.000 0.517 109 L N 1.866 123.253 121.223 0.272 0.000 2.334 109 L HA 0.382 4.717 4.340 -0.008 0.000 0.275 109 L C -1.125 175.950 176.870 0.340 0.000 1.036 109 L CA -0.833 54.129 54.840 0.203 0.000 0.807 109 L CB 1.597 43.478 42.059 -0.297 0.000 1.231 109 L HN 0.418 nan 8.230 nan 0.000 0.438 110 F N 1.136 121.215 119.950 0.216 0.000 2.449 110 F HA 0.691 5.213 4.527 -0.009 0.000 0.342 110 F C 0.243 176.159 175.800 0.194 0.000 1.127 110 F CA -1.095 56.979 58.000 0.123 0.000 0.975 110 F CB 1.422 40.413 39.000 -0.014 0.000 1.146 110 F HN 0.308 nan 8.300 nan 0.000 0.444 111 G N 6.762 115.423 108.800 -0.232 0.000 2.388 111 G HA2 0.614 4.569 3.960 -0.008 0.000 0.330 111 G HA3 0.614 4.569 3.960 -0.008 0.000 0.330 111 G C -1.011 173.526 174.900 -0.605 0.000 1.142 111 G CA -0.729 44.196 45.100 -0.292 0.000 0.908 111 G HN 0.646 nan 8.290 nan 0.000 0.473 112 M N 0.206 119.537 119.600 -0.449 0.000 2.788 112 M HA 0.513 4.988 4.480 -0.008 0.000 0.291 112 M C -1.468 174.758 176.300 -0.124 0.000 1.213 112 M CA -0.963 54.090 55.300 -0.411 0.000 0.768 112 M CB 2.796 35.076 32.600 -0.534 0.000 1.766 112 M HN 0.588 nan 8.290 nan 0.000 0.460 113 Y N -0.446 119.788 120.300 -0.110 0.000 2.492 113 Y HA 0.694 5.239 4.550 -0.008 0.000 0.346 113 Y C -1.058 175.077 175.900 0.393 0.000 0.997 113 Y CA -0.356 57.818 58.100 0.122 0.000 1.025 113 Y CB 2.074 40.628 38.460 0.156 0.000 1.263 113 Y HN 0.695 nan 8.280 nan 0.000 0.454 114 S N 2.259 117.731 115.700 -0.380 0.000 2.819 114 S HA 0.745 5.210 4.470 -0.008 0.000 0.299 114 S C -1.793 172.455 174.600 -0.586 0.000 1.192 114 S CA -0.529 57.546 58.200 -0.208 0.000 0.847 114 S CB 1.419 64.848 63.200 0.382 0.000 1.224 114 S HN 0.777 nan 8.310 nan 0.000 0.537 115 S N 0.300 115.847 115.700 -0.255 0.000 2.538 115 S HA 0.669 5.134 4.470 -0.008 0.000 0.288 115 S C -0.532 173.769 174.600 -0.499 0.000 1.108 115 S CA -0.115 57.852 58.200 -0.388 0.000 0.971 115 S CB 1.312 64.446 63.200 -0.110 0.000 1.041 115 S HN 1.141 nan 8.310 nan 0.000 0.483 116 A N 3.490 125.729 122.820 -0.969 0.000 3.052 116 A HA 0.582 4.897 4.320 -0.008 0.000 0.266 116 A C 0.823 178.196 177.584 -0.352 0.000 1.855 116 A CA 0.430 52.013 52.037 -0.757 0.000 1.473 116 A CB -1.438 16.887 19.000 -1.124 0.000 1.038 116 A HN 1.223 nan 8.150 nan 0.000 0.619 117 G N -1.046 107.644 108.800 -0.185 0.000 2.548 117 G HA2 0.360 4.316 3.960 -0.008 0.000 0.301 117 G HA3 0.360 4.316 3.960 -0.008 0.000 0.301 117 G C 0.287 175.149 174.900 -0.064 0.000 1.349 117 G CA 0.130 45.191 45.100 -0.066 0.000 0.792 117 G HN 0.208 nan 8.290 nan 0.000 0.481 118 E N -1.511 118.644 120.200 -0.075 0.000 2.106 118 E HA 0.017 4.362 4.350 -0.008 0.000 0.192 118 E C -0.327 175.927 176.600 -0.578 0.000 0.984 118 E CA 1.010 57.205 56.400 -0.342 0.000 0.806 118 E CB 0.031 29.495 29.700 -0.393 0.000 0.750 118 E HN 0.427 nan 8.360 nan 0.000 0.458 119 Y N -0.768 119.567 120.300 0.058 0.000 2.605 119 Y HA 0.206 4.751 4.550 -0.008 0.000 0.343 119 Y C 0.504 176.529 175.900 0.209 0.000 1.036 119 Y CA -1.038 57.089 58.100 0.045 0.000 1.065 119 Y CB 1.567 39.914 38.460 -0.190 0.000 1.288 119 Y HN -0.172 nan 8.280 nan 0.000 0.481 120 T N -3.142 111.648 114.554 0.394 0.000 2.754 120 T HA 0.065 4.410 4.350 -0.008 0.000 0.286 120 T C 1.011 175.995 174.700 0.473 0.000 0.997 120 T CA -0.556 61.794 62.100 0.417 0.000 0.982 120 T CB 0.556 69.736 68.868 0.520 0.000 1.027 120 T HN 0.850 nan 8.240 nan 0.000 0.529 121 c N 0.712 119.548 118.600 0.393 0.000 2.411 121 c HA 0.127 4.692 4.570 -0.008 0.000 0.279 121 c C 3.006 177.267 174.090 0.286 0.000 1.288 121 c CA 0.735 57.240 56.329 0.294 0.000 1.764 121 c CB -1.977 40.616 42.510 0.138 0.000 1.974 121 c HN 0.991 nan 8.230 nan 0.000 0.498 122 A N -0.626 122.356 122.820 0.270 0.000 2.278 122 A HA 0.464 4.779 4.320 -0.008 0.000 0.212 122 A C 1.671 179.412 177.584 0.261 0.000 1.213 122 A CA 1.068 53.286 52.037 0.302 0.000 0.840 122 A CB -0.647 18.580 19.000 0.377 0.000 0.866 122 A HN 1.227 nan 8.150 nan 0.000 0.489 123 G N -2.149 106.781 108.800 0.217 0.000 2.141 123 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.231 123 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.231 123 G C -0.018 174.820 174.900 -0.102 0.000 0.984 123 G CA 0.198 45.255 45.100 -0.072 0.000 0.660 123 G HN 0.394 nan 8.290 nan 0.000 0.525 124 Y N 0.418 120.783 120.300 0.109 0.000 2.295 124 Y HA 0.496 5.041 4.550 -0.009 0.000 0.331 124 Y C -1.645 174.323 175.900 0.113 0.000 1.311 124 Y CA -2.118 56.020 58.100 0.063 0.000 1.430 124 Y CB 0.262 38.703 38.460 -0.033 0.000 1.339 124 Y HN -0.057 nan 8.280 nan 0.000 0.552 125 P HA 0.026 nan 4.420 nan 0.000 0.261 125 P C -0.116 177.198 177.300 0.024 0.000 1.183 125 P CA 0.340 63.453 63.100 0.022 0.000 0.761 125 P CB 0.284 31.939 31.700 -0.075 0.000 0.785 126 G N 1.368 110.150 108.800 -0.031 0.000 2.511 126 G HA2 0.329 4.284 3.960 -0.008 0.000 0.316 126 G HA3 0.329 4.284 3.960 -0.008 0.000 0.316 126 G C 0.474 175.364 174.900 -0.017 0.000 1.210 126 G CA -0.454 44.646 45.100 -0.001 0.000 0.969 126 G HN 0.327 nan 8.290 nan 0.000 0.492 127 S N -0.720 115.010 115.700 0.051 0.000 2.540 127 S HA 0.082 4.547 4.470 -0.008 0.000 0.218 127 S C 0.628 175.257 174.600 0.049 0.000 0.977 127 S CA -0.466 57.786 58.200 0.088 0.000 0.918 127 S CB -0.052 63.308 63.200 0.268 0.000 0.806 127 S HN 0.356 nan 8.310 nan 0.000 0.496 128 L N 2.911 124.128 121.223 -0.009 0.000 2.615 128 L HA 0.331 4.666 4.340 -0.008 0.000 0.271 128 L C 1.218 178.059 176.870 -0.049 0.000 1.183 128 L CA 1.196 56.011 54.840 -0.040 0.000 0.933 128 L CB -0.696 41.315 42.059 -0.080 0.000 1.199 128 L HN 0.390 nan 8.230 nan 0.000 0.487 129 G N 4.261 113.038 108.800 -0.039 0.000 2.184 129 G HA2 -0.346 3.609 3.960 -0.008 0.000 0.264 129 G HA3 -0.346 3.609 3.960 -0.008 0.000 0.264 129 G C 0.896 175.773 174.900 -0.040 0.000 0.975 129 G CA 0.632 45.706 45.100 -0.043 0.000 0.642 129 G HN 0.649 nan 8.290 nan 0.000 0.536 130 R N -0.320 120.158 120.500 -0.037 0.000 2.662 130 R HA 0.391 4.726 4.340 -0.008 0.000 0.396 130 R C 1.351 177.622 176.300 -0.048 0.000 1.096 130 R CA 0.151 56.221 56.100 -0.049 0.000 1.081 130 R CB 0.304 30.562 30.300 -0.070 0.000 1.382 130 R HN 0.335 nan 8.270 nan 0.000 0.580 131 E N 1.624 121.807 120.200 -0.028 0.000 2.077 131 E HA -0.188 4.157 4.350 -0.008 0.000 0.193 131 E C 1.257 177.828 176.600 -0.048 0.000 0.989 131 E CA 1.294 57.675 56.400 -0.032 0.000 0.800 131 E CB 0.152 29.829 29.700 -0.039 0.000 0.746 131 E HN 0.340 nan 8.360 nan 0.000 0.452 132 E N 0.447 120.624 120.200 -0.039 0.000 2.031 132 E HA -0.219 4.126 4.350 -0.008 0.000 0.193 132 E C 1.996 178.579 176.600 -0.029 0.000 0.994 132 E CA 1.381 57.767 56.400 -0.023 0.000 0.800 132 E CB -0.089 29.609 29.700 -0.004 0.000 0.752 132 E HN 0.264 nan 8.360 nan 0.000 0.447 133 E N 0.868 121.033 120.200 -0.059 0.000 2.153 133 E HA -0.181 4.164 4.350 -0.008 0.000 0.194 133 E C 1.559 177.916 176.600 -0.405 0.000 0.988 133 E CA 1.333 57.638 56.400 -0.158 0.000 0.811 133 E CB -0.033 29.556 29.700 -0.185 0.000 0.746 133 E HN 0.201 nan 8.360 nan 0.000 0.466 134 D N -0.185 120.044 120.400 -0.285 0.000 2.162 134 D HA 0.068 4.703 4.640 -0.008 0.000 0.205 134 D C 1.887 178.028 176.300 -0.266 0.000 0.964 134 D CA 1.247 55.026 54.000 -0.368 0.000 0.847 134 D CB -0.395 40.296 40.800 -0.182 0.000 0.988 134 D HN 0.172 nan 8.370 nan 0.000 0.480 135 A N 0.761 123.578 122.820 -0.005 0.000 1.892 135 A HA -0.279 4.036 4.320 -0.008 0.000 0.218 135 A C 2.154 179.791 177.584 0.088 0.000 1.188 135 A CA 2.012 54.130 52.037 0.135 0.000 0.631 135 A CB -0.722 18.295 19.000 0.028 0.000 0.822 135 A HN 0.149 nan 8.150 nan 0.000 0.447 136 Q N -1.219 118.593 119.800 0.020 0.000 2.124 136 Q HA -0.144 4.191 4.340 -0.008 0.000 0.202 136 Q C 1.694 177.765 176.000 0.118 0.000 0.977 136 Q CA 1.974 57.836 55.803 0.098 0.000 0.850 136 Q CB -0.594 28.255 28.738 0.186 0.000 0.901 136 Q HN 0.664 nan 8.270 nan 0.000 0.429 137 F N -0.452 119.334 119.950 -0.274 0.000 2.095 137 F HA -0.233 4.289 4.527 -0.008 0.000 0.298 137 F C 1.298 177.001 175.800 -0.161 0.000 1.104 137 F CA 1.483 59.315 58.000 -0.281 0.000 1.232 137 F CB -0.268 38.307 39.000 -0.708 0.000 0.987 137 F HN 0.123 nan 8.300 nan 0.000 0.475 138 F N 0.612 120.645 119.950 0.139 0.000 2.171 138 F HA -0.067 4.455 4.527 -0.008 0.000 0.300 138 F C 2.567 178.352 175.800 -0.024 0.000 1.090 138 F CA 0.976 58.992 58.000 0.027 0.000 1.293 138 F CB -1.661 37.371 39.000 0.054 0.000 1.013 138 F HN 0.084 nan 8.300 nan 0.000 0.486 139 A N 0.480 123.397 122.820 0.162 0.000 1.855 139 A HA -0.178 4.137 4.320 -0.008 0.000 0.215 139 A C 2.104 179.726 177.584 0.063 0.000 1.191 139 A CA 1.804 53.907 52.037 0.111 0.000 0.613 139 A CB -0.922 18.136 19.000 0.097 0.000 0.829 139 A HN 0.314 nan 8.150 nan 0.000 0.442 140 N N 0.821 119.538 118.700 0.028 0.000 2.137 140 N HA -0.148 4.587 4.740 -0.008 0.000 0.190 140 N C 0.733 176.209 175.510 -0.056 0.000 1.017 140 N CA 1.718 54.767 53.050 -0.003 0.000 0.859 140 N CB -0.611 37.889 38.487 0.021 0.000 1.002 140 N HN 0.626 nan 8.380 nan 0.000 0.428 141 N N 0.240 118.851 118.700 -0.148 0.000 2.314 141 N HA 0.192 4.927 4.740 -0.008 0.000 0.200 141 N C -0.586 174.975 175.510 0.086 0.000 1.135 141 N CA -0.087 52.899 53.050 -0.106 0.000 0.835 141 N CB 0.289 38.583 38.487 -0.320 0.000 0.989 141 N HN 0.074 nan 8.380 nan 0.000 0.478 142 R N -0.877 119.697 120.500 0.124 0.000 3.531 142 R HA -0.133 4.202 4.340 -0.008 0.000 0.280 142 R C -0.875 175.631 176.300 0.344 0.000 1.130 142 R CA 0.070 56.304 56.100 0.223 0.000 0.757 142 R CB -2.459 27.987 30.300 0.243 0.000 1.218 142 R HN 0.018 nan 8.270 nan 0.000 0.454 143 V N 0.830 120.908 119.914 0.274 0.000 2.775 143 V HA 0.027 4.142 4.120 -0.008 0.000 0.299 143 V C 1.336 177.567 176.094 0.230 0.000 1.062 143 V CA 0.388 62.820 62.300 0.221 0.000 1.063 143 V CB 1.439 33.308 31.823 0.076 0.000 0.994 143 V HN 0.240 nan 8.190 nan 0.000 0.483 144 D N 1.654 122.219 120.400 0.274 0.000 2.441 144 D HA 0.142 4.777 4.640 -0.008 0.000 0.210 144 D C -0.553 176.001 176.300 0.424 0.000 1.102 144 D CA 0.533 54.752 54.000 0.366 0.000 0.840 144 D CB 1.103 42.193 40.800 0.482 0.000 0.990 144 D HN 0.524 nan 8.370 nan 0.000 0.505 145 Y N 0.919 121.279 120.300 0.100 0.000 2.480 145 Y HA 0.413 4.958 4.550 -0.008 0.000 0.329 145 Y C -2.272 173.557 175.900 -0.119 0.000 1.127 145 Y CA -1.237 56.883 58.100 0.033 0.000 1.037 145 Y CB 1.371 39.786 38.460 -0.075 0.000 1.320 145 Y HN -0.217 nan 8.280 nan 0.000 0.446 146 L N 6.468 127.568 121.223 -0.205 0.000 2.376 146 L HA 0.564 4.899 4.340 -0.008 0.000 0.275 146 L C -1.250 175.556 176.870 -0.107 0.000 0.987 146 L CA -0.686 54.038 54.840 -0.194 0.000 0.828 146 L CB 1.548 43.421 42.059 -0.309 0.000 1.249 146 L HN 0.658 nan 8.230 nan 0.000 0.409 147 K N 4.211 124.657 120.400 0.077 0.000 2.248 147 K HA 0.293 4.608 4.320 -0.008 0.000 0.281 147 K C -1.865 174.814 176.600 0.131 0.000 1.054 147 K CA -0.379 56.007 56.287 0.165 0.000 0.903 147 K CB 0.630 33.332 32.500 0.336 0.000 1.077 147 K HN 0.619 nan 8.250 nan 0.000 0.474 148 Y N 4.351 124.619 120.300 -0.053 0.000 2.447 148 Y HA 0.235 4.780 4.550 -0.008 0.000 0.325 148 Y C -0.388 175.507 175.900 -0.009 0.000 0.976 148 Y CA -1.263 56.814 58.100 -0.039 0.000 1.280 148 Y CB 0.671 39.236 38.460 0.174 0.000 1.104 148 Y HN 0.780 nan 8.280 nan 0.000 0.486 149 D N 1.630 121.845 120.400 -0.307 0.000 2.440 149 D HA 0.061 4.696 4.640 -0.008 0.000 0.269 149 D C -0.072 176.023 176.300 -0.342 0.000 1.249 149 D CA 0.200 54.065 54.000 -0.224 0.000 1.055 149 D CB 1.079 41.859 40.800 -0.033 0.000 1.104 149 D HN 0.618 nan 8.370 nan 0.000 0.561 150 N N -0.908 117.552 118.700 -0.400 0.000 2.307 150 N HA 0.096 4.831 4.740 -0.008 0.000 0.248 150 N C -1.285 174.045 175.510 -0.300 0.000 1.322 150 N CA -0.324 52.417 53.050 -0.514 0.000 0.861 150 N CB -0.058 37.815 38.487 -1.024 0.000 1.303 150 N HN 0.142 nan 8.380 nan 0.000 0.498 151 c N 0.916 119.478 118.600 -0.063 0.000 2.601 151 c HA 0.285 4.850 4.570 -0.008 0.000 0.409 151 c C 0.135 174.214 174.090 -0.019 0.000 1.293 151 c CA 0.066 56.363 56.329 -0.053 0.000 2.101 151 c CB -1.517 41.003 42.510 0.016 0.000 2.639 151 c HN 0.655 nan 8.230 nan 0.000 0.592 152 Y N 1.289 121.641 120.300 0.085 0.000 3.078 152 Y HA -0.244 4.301 4.550 -0.009 0.000 0.202 152 Y C 1.138 177.054 175.900 0.027 0.000 1.322 152 Y CA 0.657 58.810 58.100 0.089 0.000 1.118 152 Y CB -1.908 36.664 38.460 0.186 0.000 1.343 152 Y HN 0.910 nan 8.280 nan 0.000 0.499 153 N N 0.459 119.202 118.700 0.072 0.000 2.449 153 N HA 0.016 4.751 4.740 -0.008 0.000 0.191 153 N C 0.139 175.701 175.510 0.087 0.000 1.161 153 N CA 0.601 53.671 53.050 0.034 0.000 0.863 153 N CB 0.059 38.541 38.487 -0.008 0.000 0.980 153 N HN 0.498 nan 8.380 nan 0.000 0.458 154 K N -0.844 119.633 120.400 0.128 0.000 3.096 154 K HA -0.168 4.147 4.320 -0.008 0.000 0.266 154 K C 0.804 177.465 176.600 0.102 0.000 1.043 154 K CA 0.336 56.687 56.287 0.106 0.000 0.758 154 K CB -1.898 30.631 32.500 0.048 0.000 1.260 154 K HN 0.541 nan 8.250 nan 0.000 0.481 155 G N 0.007 108.918 108.800 0.185 0.000 2.179 155 G HA2 -0.375 3.580 3.960 -0.008 0.000 0.260 155 G HA3 -0.375 3.580 3.960 -0.008 0.000 0.260 155 G C 0.147 175.044 174.900 -0.005 0.000 0.977 155 G CA 0.538 45.691 45.100 0.089 0.000 0.641 155 G HN 0.495 nan 8.290 nan 0.000 0.533 156 Q N -0.034 119.829 119.800 0.105 0.000 3.179 156 Q HA 0.508 4.843 4.340 -0.008 0.000 0.328 156 Q C 0.128 176.219 176.000 0.151 0.000 1.336 156 Q CA 0.177 56.009 55.803 0.049 0.000 0.939 156 Q CB -0.382 28.362 28.738 0.011 0.000 1.658 156 Q HN 0.825 nan 8.270 nan 0.000 0.486 157 F N -4.144 115.798 119.950 -0.013 0.000 2.831 157 F HA 0.765 5.287 4.527 -0.008 0.000 0.318 157 F C 0.591 176.399 175.800 0.013 0.000 1.174 157 F CA -0.332 57.675 58.000 0.011 0.000 0.918 157 F CB 0.584 39.605 39.000 0.034 0.000 1.364 157 F HN -0.005 nan 8.300 nan 0.000 0.475 158 G N 0.172 108.973 108.800 0.001 0.000 2.336 158 G HA2 0.243 4.198 3.960 -0.008 0.000 0.194 158 G HA3 0.243 4.198 3.960 -0.008 0.000 0.194 158 G C -0.106 174.784 174.900 -0.016 0.000 0.999 158 G CA 0.159 45.176 45.100 -0.138 0.000 0.669 158 G HN 1.727 nan 8.290 nan 0.000 0.482 159 T N -2.715 111.839 114.554 -0.000 0.000 2.894 159 T HA 0.692 5.037 4.350 -0.008 0.000 0.309 159 T C -2.027 172.670 174.700 -0.005 0.000 1.208 159 T CA -0.743 61.356 62.100 -0.002 0.000 1.016 159 T CB 2.971 71.811 68.868 -0.046 0.000 1.192 159 T HN -0.125 nan 8.240 nan 0.000 0.491 160 P HA -0.132 nan 4.420 nan 0.000 0.215 160 P C 1.463 178.522 177.300 -0.401 0.000 1.157 160 P CA 1.113 64.142 63.100 -0.119 0.000 0.874 160 P CB 0.189 31.860 31.700 -0.048 0.000 0.790 161 E N -0.577 119.466 120.200 -0.260 0.000 2.038 161 E HA -0.208 4.137 4.350 -0.008 0.000 0.195 161 E C 2.000 178.527 176.600 -0.122 0.000 1.000 161 E CA 1.092 57.357 56.400 -0.225 0.000 0.803 161 E CB -0.550 29.094 29.700 -0.095 0.000 0.750 161 E HN 0.146 nan 8.360 nan 0.000 0.448 162 I N 0.293 120.819 120.570 -0.074 0.000 2.315 162 I HA -0.239 3.926 4.170 -0.008 0.000 0.248 162 I C 2.213 178.289 176.117 -0.069 0.000 1.117 162 I CA 0.984 62.266 61.300 -0.030 0.000 1.404 162 I CB 0.021 37.996 38.000 -0.041 0.000 1.071 162 I HN 0.052 nan 8.210 nan 0.000 0.419 163 S N 0.001 115.630 115.700 -0.119 0.000 2.355 163 S HA -0.234 4.231 4.470 -0.008 0.000 0.222 163 S C 1.811 176.187 174.600 -0.373 0.000 1.031 163 S CA 1.412 59.561 58.200 -0.084 0.000 0.993 163 S CB -0.538 62.743 63.200 0.134 0.000 0.859 163 S HN 0.623 nan 8.310 nan 0.000 0.453 164 Y N 2.362 121.974 120.300 -1.147 0.000 2.114 164 Y HA -0.289 4.256 4.550 -0.008 0.000 0.282 164 Y C 2.445 178.047 175.900 -0.496 0.000 1.165 164 Y CA 2.128 59.482 58.100 -1.244 0.000 1.148 164 Y CB -0.558 37.091 38.460 -1.352 0.000 0.972 164 Y HN 0.347 nan 8.280 nan 0.000 0.504 165 H N 0.022 118.891 119.070 -0.334 0.000 2.357 165 H HA -0.112 4.439 4.556 -0.008 0.000 0.301 165 H C 2.456 177.637 175.328 -0.244 0.000 1.082 165 H CA 1.770 57.645 56.048 -0.288 0.000 1.342 165 H CB -0.379 29.312 29.762 -0.117 0.000 1.389 165 H HN 0.377 nan 8.280 nan 0.000 0.511 166 R N 0.119 120.561 120.500 -0.097 0.000 2.083 166 R HA -0.184 4.151 4.340 -0.008 0.000 0.237 166 R C 1.907 178.063 176.300 -0.241 0.000 1.137 166 R CA 1.595 57.584 56.100 -0.186 0.000 0.951 166 R CB -0.256 29.892 30.300 -0.253 0.000 0.851 166 R HN 0.279 nan 8.270 nan 0.000 0.434 167 Y N 0.075 120.361 120.300 -0.022 0.000 2.373 167 Y HA -0.086 4.459 4.550 -0.008 0.000 0.293 167 Y C 2.355 178.290 175.900 0.059 0.000 1.129 167 Y CA 1.326 59.499 58.100 0.123 0.000 1.226 167 Y CB 0.028 38.590 38.460 0.170 0.000 1.000 167 Y HN 0.075 nan 8.280 nan 0.000 0.549 168 K N 0.499 120.834 120.400 -0.108 0.000 2.148 168 K HA -0.132 4.183 4.320 -0.008 0.000 0.204 168 K C 2.220 178.765 176.600 -0.093 0.000 1.050 168 K CA 0.901 57.063 56.287 -0.209 0.000 0.942 168 K CB -0.181 31.996 32.500 -0.537 0.000 0.724 168 K HN 0.247 nan 8.250 nan 0.000 0.446 169 A N 1.120 123.899 122.820 -0.067 0.000 1.877 169 A HA -0.206 4.109 4.320 -0.008 0.000 0.216 169 A C 2.069 179.605 177.584 -0.080 0.000 1.186 169 A CA 1.753 53.756 52.037 -0.057 0.000 0.620 169 A CB -0.510 18.461 19.000 -0.048 0.000 0.822 169 A HN 0.426 nan 8.150 nan 0.000 0.443 170 M N -0.273 119.276 119.600 -0.085 0.000 2.175 170 M HA -0.038 4.437 4.480 -0.008 0.000 0.264 170 M C 2.252 178.290 176.300 -0.437 0.000 1.063 170 M CA 1.932 57.063 55.300 -0.281 0.000 1.119 170 M CB -0.766 31.486 32.600 -0.580 0.000 1.377 170 M HN 0.374 nan 8.290 nan 0.000 0.415 171 S N 0.115 115.590 115.700 -0.375 0.000 2.359 171 S HA -0.193 4.272 4.470 -0.008 0.000 0.223 171 S C 1.600 176.090 174.600 -0.184 0.000 1.039 171 S CA 2.027 59.987 58.200 -0.401 0.000 1.042 171 S CB -0.509 62.657 63.200 -0.055 0.000 0.915 171 S HN 0.572 nan 8.310 nan 0.000 0.439 172 D N 1.025 121.363 120.400 -0.104 0.000 2.144 172 D HA 0.048 4.683 4.640 -0.008 0.000 0.200 172 D C 2.165 178.425 176.300 -0.066 0.000 0.978 172 D CA 1.240 55.209 54.000 -0.052 0.000 0.833 172 D CB -0.621 40.158 40.800 -0.035 0.000 0.961 172 D HN 0.475 nan 8.370 nan 0.000 0.470 173 A N 0.442 123.204 122.820 -0.097 0.000 1.930 173 A HA -0.075 4.240 4.320 -0.008 0.000 0.217 173 A C 2.340 179.877 177.584 -0.078 0.000 1.175 173 A CA 0.730 52.720 52.037 -0.078 0.000 0.627 173 A CB -0.640 18.310 19.000 -0.083 0.000 0.815 173 A HN 0.187 nan 8.150 nan 0.000 0.443 174 L N -0.161 120.976 121.223 -0.144 0.000 2.027 174 L HA -0.193 4.142 4.340 -0.008 0.000 0.206 174 L C 2.629 179.457 176.870 -0.070 0.000 1.074 174 L CA 1.504 56.270 54.840 -0.124 0.000 0.745 174 L CB -0.621 41.286 42.059 -0.253 0.000 0.898 174 L HN 0.555 nan 8.230 nan 0.000 0.433 175 N N 0.796 119.455 118.700 -0.068 0.000 2.149 175 N HA -0.259 4.476 4.740 -0.008 0.000 0.188 175 N C 1.890 177.388 175.510 -0.020 0.000 1.019 175 N CA 1.429 54.457 53.050 -0.036 0.000 0.857 175 N CB 0.041 38.522 38.487 -0.011 0.000 0.997 175 N HN 0.289 nan 8.380 nan 0.000 0.426 176 K N 0.323 120.712 120.400 -0.018 0.000 2.147 176 K HA -0.096 4.219 4.320 -0.008 0.000 0.205 176 K C 1.762 178.365 176.600 0.005 0.000 1.049 176 K CA 1.643 57.927 56.287 -0.005 0.000 0.936 176 K CB -0.195 32.302 32.500 -0.005 0.000 0.722 176 K HN 0.367 nan 8.250 nan 0.000 0.446 177 T N -2.861 111.697 114.554 0.008 0.000 2.977 177 T HA -0.011 4.334 4.350 -0.008 0.000 0.271 177 T C 1.489 176.202 174.700 0.022 0.000 1.105 177 T CA 1.123 63.239 62.100 0.025 0.000 1.116 177 T CB -0.437 68.456 68.868 0.042 0.000 0.878 177 T HN 0.418 nan 8.240 nan 0.000 0.509 178 G N 1.523 110.329 108.800 0.010 0.000 2.196 178 G HA2 -0.355 3.600 3.960 -0.008 0.000 0.268 178 G HA3 -0.355 3.600 3.960 -0.008 0.000 0.268 178 G C 0.179 175.087 174.900 0.013 0.000 0.975 178 G CA 0.386 45.491 45.100 0.007 0.000 0.648 178 G HN 0.887 nan 8.290 nan 0.000 0.538 179 R N 1.076 121.591 120.500 0.024 0.000 2.254 179 R HA 0.498 4.833 4.340 -0.008 0.000 0.318 179 R C -2.357 173.964 176.300 0.034 0.000 1.031 179 R CA -1.817 54.305 56.100 0.038 0.000 0.905 179 R CB 0.747 31.084 30.300 0.062 0.000 1.050 179 R HN 0.021 nan 8.270 nan 0.000 0.456 180 P HA -0.002 nan 4.420 nan 0.000 0.262 180 P C -1.303 176.053 177.300 0.092 0.000 1.199 180 P CA -0.038 63.089 63.100 0.044 0.000 0.763 180 P CB 0.804 32.539 31.700 0.058 0.000 0.790 181 V N 5.559 125.514 119.914 0.068 0.000 2.482 181 V HA 0.240 4.355 4.120 -0.008 0.000 0.295 181 V C -0.255 175.914 176.094 0.124 0.000 1.026 181 V CA -0.769 61.595 62.300 0.106 0.000 0.856 181 V CB 1.218 33.057 31.823 0.025 0.000 1.001 181 V HN 0.392 nan 8.190 nan 0.000 0.424 182 F N 5.984 125.964 119.950 0.050 0.000 2.578 182 F HA 0.279 4.801 4.527 -0.008 0.000 0.381 182 F C -0.437 175.252 175.800 -0.186 0.000 1.069 182 F CA 0.121 58.099 58.000 -0.037 0.000 1.231 182 F CB 0.205 39.157 39.000 -0.081 0.000 1.086 182 F HN 0.538 nan 8.300 nan 0.000 0.564 183 Y N 5.926 126.077 120.300 -0.248 0.000 2.356 183 Y HA 0.364 4.909 4.550 -0.008 0.000 0.334 183 Y C -0.622 175.194 175.900 -0.140 0.000 0.958 183 Y CA -1.352 56.651 58.100 -0.162 0.000 1.196 183 Y CB 1.074 39.518 38.460 -0.027 0.000 1.137 183 Y HN 0.491 nan 8.280 nan 0.000 0.485 184 S N 7.700 123.263 115.700 -0.229 0.000 2.601 184 S HA 0.510 4.975 4.470 -0.008 0.000 0.312 184 S C -1.268 173.176 174.600 -0.259 0.000 1.107 184 S CA -0.683 57.394 58.200 -0.204 0.000 1.129 184 S CB -0.237 62.857 63.200 -0.176 0.000 0.982 184 S HN 0.510 nan 8.310 nan 0.000 0.469 185 L N 3.933 124.947 121.223 -0.349 0.000 2.416 185 L HA 0.346 4.681 4.340 -0.008 0.000 0.272 185 L C 0.399 177.132 176.870 -0.230 0.000 1.161 185 L CA 0.061 54.677 54.840 -0.373 0.000 0.845 185 L CB 0.784 42.541 42.059 -0.504 0.000 1.119 185 L HN 0.859 nan 8.230 nan 0.000 0.464 186 C N 5.021 124.167 119.300 -0.257 0.000 3.003 186 C HA 0.403 4.858 4.460 -0.008 0.000 0.241 186 C C 0.764 175.397 174.990 -0.596 0.000 1.224 186 C CA -0.577 58.300 59.018 -0.235 0.000 1.560 186 C CB -1.343 26.374 27.740 -0.039 0.000 1.768 186 C HN 0.909 nan 8.230 nan 0.000 0.440 187 N N 0.849 119.147 118.700 -0.670 0.000 2.197 187 N HA 0.068 4.803 4.740 -0.008 0.000 0.228 187 N C 0.381 175.569 175.510 -0.537 0.000 1.212 187 N CA -0.175 52.343 53.050 -0.887 0.000 0.883 187 N CB -0.029 38.157 38.487 -0.501 0.000 1.107 187 N HN 0.749 nan 8.380 nan 0.000 0.519 188 W N 0.310 121.600 121.300 -0.017 0.000 3.750 188 W HA -0.159 4.496 4.660 -0.008 0.000 0.329 188 W C 1.056 177.594 176.519 0.032 0.000 1.247 188 W CA 0.336 57.689 57.345 0.014 0.000 0.698 188 W CB -2.442 27.027 29.460 0.015 0.000 2.324 188 W HN 0.514 nan 8.180 nan 0.000 1.357 189 G N -0.039 108.843 108.800 0.137 0.000 2.168 189 G HA2 -0.370 3.585 3.960 -0.008 0.000 0.263 189 G HA3 -0.370 3.585 3.960 -0.008 0.000 0.263 189 G C 0.404 175.366 174.900 0.102 0.000 0.977 189 G CA 0.718 45.880 45.100 0.103 0.000 0.659 189 G HN 0.530 nan 8.290 nan 0.000 0.533 190 Q N 0.653 120.532 119.800 0.132 0.000 2.330 190 Q HA 0.335 4.670 4.340 -0.008 0.000 0.279 190 Q C 0.502 176.643 176.000 0.235 0.000 1.024 190 Q CA 0.599 56.517 55.803 0.192 0.000 0.900 190 Q CB 0.151 29.003 28.738 0.190 0.000 1.221 190 Q HN 0.399 nan 8.270 nan 0.000 0.396 191 D N 3.414 123.963 120.400 0.248 0.000 2.772 191 D HA -0.229 4.406 4.640 -0.008 0.000 0.233 191 D C -0.272 176.200 176.300 0.286 0.000 1.143 191 D CA 1.160 55.328 54.000 0.280 0.000 0.700 191 D CB -1.380 39.612 40.800 0.319 0.000 1.076 191 D HN 0.785 nan 8.370 nan 0.000 0.430 192 L N -1.787 119.469 121.223 0.055 0.000 3.472 192 L HA -0.238 4.097 4.340 -0.008 0.000 0.485 192 L C 1.720 178.084 176.870 -0.843 0.000 1.312 192 L CA 0.747 55.388 54.840 -0.331 0.000 0.869 192 L CB -2.325 39.617 42.059 -0.195 0.000 1.687 192 L HN 0.106 nan 8.230 nan 0.000 0.853 193 T N -0.805 113.259 114.554 -0.817 0.000 2.803 193 T HA -0.190 4.155 4.350 -0.008 0.000 0.269 193 T C 1.505 175.211 174.700 -1.657 0.000 1.052 193 T CA 1.952 63.098 62.100 -1.590 0.000 1.136 193 T CB -0.302 67.899 68.868 -1.111 0.000 0.864 193 T HN 0.670 nan 8.240 nan 0.000 0.467 194 F N -0.072 119.360 119.950 -0.864 0.000 2.250 194 F HA -0.060 4.461 4.527 -0.008 0.000 0.301 194 F C 2.036 177.451 175.800 -0.642 0.000 1.077 194 F CA 0.467 58.060 58.000 -0.678 0.000 1.348 194 F CB -1.268 37.576 39.000 -0.260 0.000 1.040 194 F HN 0.169 nan 8.300 nan 0.000 0.509 195 Y N 0.141 119.817 120.300 -1.040 0.000 2.314 195 Y HA -0.136 4.409 4.550 -0.008 0.000 0.293 195 Y C 1.969 177.629 175.900 -0.400 0.000 1.129 195 Y CA 0.865 58.638 58.100 -0.545 0.000 1.201 195 Y CB -0.204 37.964 38.460 -0.486 0.000 0.999 195 Y HN 0.344 nan 8.280 nan 0.000 0.541 196 W N -2.686 118.389 121.300 -0.374 0.000 2.871 196 W HA 0.428 5.083 4.660 -0.008 0.000 0.340 196 W C 1.393 177.688 176.519 -0.373 0.000 1.058 196 W CA 0.641 57.792 57.345 -0.324 0.000 1.633 196 W CB -0.837 28.469 29.460 -0.256 0.000 1.067 196 W HN -0.050 nan 8.180 nan 0.000 0.554 197 G N 2.606 110.854 108.800 -0.921 0.000 2.418 197 G HA2 -0.342 3.613 3.960 -0.008 0.000 0.217 197 G HA3 -0.342 3.613 3.960 -0.008 0.000 0.217 197 G C 1.711 176.311 174.900 -0.499 0.000 1.158 197 G CA 2.370 46.871 45.100 -0.999 0.000 0.771 197 G HN 0.278 nan 8.290 nan 0.000 0.545 198 S N 0.490 115.911 115.700 -0.466 0.000 2.400 198 S HA 0.020 4.485 4.470 -0.008 0.000 0.232 198 S C 2.355 176.926 174.600 -0.049 0.000 1.025 198 S CA 1.532 59.710 58.200 -0.037 0.000 0.993 198 S CB -0.642 62.573 63.200 0.025 0.000 0.808 198 S HN 0.447 nan 8.310 nan 0.000 0.478 199 G N 1.335 110.102 108.800 -0.056 0.000 2.712 199 G HA2 0.300 4.255 3.960 -0.008 0.000 0.212 199 G HA3 0.300 4.255 3.960 -0.008 0.000 0.212 199 G C 1.218 176.023 174.900 -0.159 0.000 1.142 199 G CA 0.587 45.687 45.100 -0.000 0.000 0.789 199 G HN 0.828 nan 8.290 nan 0.000 0.535 200 I N -4.246 116.100 120.570 -0.375 0.000 4.338 200 I HA 0.736 4.901 4.170 -0.008 0.000 0.329 200 I C 0.316 175.868 176.117 -0.942 0.000 1.378 200 I CA -0.378 60.568 61.300 -0.590 0.000 1.170 200 I CB 0.878 38.784 38.000 -0.157 0.000 1.206 200 I HN 0.044 nan 8.210 nan 0.000 0.432 201 A N 0.915 123.200 122.820 -0.890 0.000 2.612 201 A HA 0.537 4.852 4.320 -0.008 0.000 0.293 201 A C -0.814 176.752 177.584 -0.030 0.000 1.075 201 A CA -0.592 51.248 52.037 -0.328 0.000 0.680 201 A CB 0.808 19.643 19.000 -0.274 0.000 1.279 201 A HN 0.157 nan 8.150 nan 0.000 0.411 202 N N -0.256 118.420 118.700 -0.041 0.000 2.405 202 N HA 0.163 4.898 4.740 -0.008 0.000 0.175 202 N C 0.351 175.779 175.510 -0.138 0.000 1.051 202 N CA 0.932 53.850 53.050 -0.220 0.000 0.899 202 N CB 0.349 38.219 38.487 -1.028 0.000 1.000 202 N HN 0.809 nan 8.380 nan 0.000 0.451 203 S N -0.559 115.090 115.700 -0.084 0.000 2.625 203 S HA 0.655 5.120 4.470 -0.008 0.000 0.271 203 S C -2.174 172.358 174.600 -0.113 0.000 1.161 203 S CA -1.188 56.852 58.200 -0.267 0.000 0.820 203 S CB 0.865 64.054 63.200 -0.019 0.000 1.137 203 S HN 0.358 nan 8.310 nan 0.000 0.470 204 W N -0.054 121.173 121.300 -0.121 0.000 3.211 204 W HA 0.677 5.332 4.660 -0.008 0.000 0.335 204 W C -0.653 175.783 176.519 -0.138 0.000 1.113 204 W CA -1.044 56.166 57.345 -0.224 0.000 1.235 204 W CB 0.904 30.145 29.460 -0.365 0.000 1.365 204 W HN 0.548 nan 8.180 nan 0.000 0.476 205 R N 4.186 124.700 120.500 0.024 0.000 2.502 205 R HA 0.060 4.395 4.340 -0.008 0.000 0.292 205 R C 0.691 177.063 176.300 0.120 0.000 0.998 205 R CA 0.025 56.161 56.100 0.061 0.000 1.056 205 R CB 0.673 31.039 30.300 0.109 0.000 0.939 205 R HN 0.850 nan 8.270 nan 0.000 0.411 206 M N -0.753 118.920 119.600 0.121 0.000 2.419 206 M HA 0.185 4.660 4.480 -0.008 0.000 0.252 206 M C -0.093 176.301 176.300 0.157 0.000 1.143 206 M CA -0.635 54.763 55.300 0.163 0.000 0.985 206 M CB 0.036 32.731 32.600 0.158 0.000 1.489 206 M HN 0.353 nan 8.290 nan 0.000 0.484 207 S N -1.856 113.954 115.700 0.183 0.000 2.636 207 S HA 0.841 5.306 4.470 -0.008 0.000 0.268 207 S C 0.037 174.763 174.600 0.211 0.000 1.159 207 S CA -0.542 57.765 58.200 0.179 0.000 0.815 207 S CB 0.265 63.527 63.200 0.104 0.000 1.130 207 S HN 0.575 nan 8.310 nan 0.000 0.471 208 G N 0.338 109.189 108.800 0.085 0.000 2.699 208 G HA2 0.397 4.352 3.960 -0.008 0.000 0.246 208 G HA3 0.397 4.352 3.960 -0.008 0.000 0.246 208 G C -0.693 174.210 174.900 0.005 0.000 1.219 208 G CA -0.316 44.732 45.100 -0.088 0.000 0.866 208 G HN 0.743 nan 8.290 nan 0.000 0.572 209 D N -0.867 119.520 120.400 -0.022 0.000 2.472 209 D HA 0.093 4.728 4.640 -0.008 0.000 0.237 209 D C 0.805 177.129 176.300 0.039 0.000 1.141 209 D CA -0.129 53.906 54.000 0.058 0.000 0.875 209 D CB 1.492 42.340 40.800 0.080 0.000 1.192 209 D HN 0.099 nan 8.370 nan 0.000 0.450 210 V N 1.867 121.831 119.914 0.083 0.000 3.319 210 V HA 0.374 4.489 4.120 -0.008 0.000 0.303 210 V C 0.406 176.484 176.094 -0.026 0.000 1.094 210 V CA 0.433 62.770 62.300 0.062 0.000 1.106 210 V CB 1.741 33.662 31.823 0.162 0.000 1.099 210 V HN 0.700 nan 8.190 nan 0.000 0.476 211 T N 2.508 117.027 114.554 -0.058 0.000 2.843 211 T HA 0.584 4.929 4.350 -0.008 0.000 0.302 211 T C -0.485 174.167 174.700 -0.080 0.000 1.232 211 T CA -0.016 62.040 62.100 -0.073 0.000 1.009 211 T CB 1.447 70.269 68.868 -0.075 0.000 1.254 211 T HN 1.164 nan 8.240 nan 0.000 0.504 212 A N 3.089 125.875 122.820 -0.057 0.000 3.051 212 A HA 0.491 4.806 4.320 -0.008 0.000 0.257 212 A C -0.001 177.562 177.584 -0.036 0.000 1.785 212 A CA 0.132 52.132 52.037 -0.062 0.000 1.420 212 A CB -0.416 18.564 19.000 -0.034 0.000 1.063 212 A HN 0.502 nan 8.150 nan 0.000 0.630 213 E N -0.416 119.755 120.200 -0.049 0.000 2.278 213 E HA 0.221 4.566 4.350 -0.008 0.000 0.272 213 E C -0.333 176.267 176.600 -0.000 0.000 0.890 213 E CA -0.585 55.812 56.400 -0.005 0.000 0.770 213 E CB 1.198 30.859 29.700 -0.065 0.000 1.212 213 E HN 0.332 nan 8.360 nan 0.000 0.415 214 F N 2.442 122.337 119.950 -0.091 0.000 2.206 214 F HA -0.152 4.370 4.527 -0.008 0.000 0.298 214 F C 1.907 177.617 175.800 -0.150 0.000 1.090 214 F CA 2.211 60.115 58.000 -0.159 0.000 1.323 214 F CB 0.504 39.389 39.000 -0.192 0.000 1.028 214 F HN 0.551 nan 8.300 nan 0.000 0.492 215 T N -3.725 110.779 114.554 -0.084 0.000 3.029 215 T HA 0.164 4.510 4.350 -0.008 0.000 0.256 215 T C 0.956 175.611 174.700 -0.076 0.000 0.914 215 T CA -0.488 61.544 62.100 -0.113 0.000 0.880 215 T CB -0.435 68.445 68.868 0.020 0.000 1.246 215 T HN 0.020 nan 8.240 nan 0.000 0.523 216 R N 3.264 123.686 120.500 -0.131 0.000 2.513 216 R HA 0.172 4.507 4.340 -0.008 0.000 0.333 216 R C -2.496 173.642 176.300 -0.270 0.000 0.925 216 R CA -1.081 54.785 56.100 -0.389 0.000 1.072 216 R CB -0.119 29.749 30.300 -0.720 0.000 0.914 216 R HN 0.232 nan 8.270 nan 0.000 0.408 217 P HA 0.003 nan 4.420 nan 0.000 0.269 217 P C -1.085 176.107 177.300 -0.179 0.000 1.209 217 P CA 0.209 63.226 63.100 -0.139 0.000 0.776 217 P CB 0.653 32.309 31.700 -0.074 0.000 0.876 218 D N 0.207 120.524 120.400 -0.139 0.000 2.857 218 D HA 0.109 4.744 4.640 -0.008 0.000 0.227 218 D C 0.663 176.891 176.300 -0.119 0.000 1.192 218 D CA -0.348 53.562 54.000 -0.149 0.000 0.857 218 D CB 1.793 42.499 40.800 -0.157 0.000 1.645 218 D HN 0.264 nan 8.370 nan 0.000 0.482 219 S N 2.608 118.237 115.700 -0.119 0.000 2.522 219 S HA -0.030 4.435 4.470 -0.008 0.000 0.227 219 S C 1.331 175.860 174.600 -0.120 0.000 0.986 219 S CA 0.356 58.496 58.200 -0.099 0.000 0.929 219 S CB 0.011 63.163 63.200 -0.079 0.000 0.769 219 S HN 0.471 nan 8.310 nan 0.000 0.529 220 R N -0.260 120.168 120.500 -0.121 0.000 2.297 220 R HA 0.249 4.584 4.340 -0.008 0.000 0.197 220 R C 0.301 176.543 176.300 -0.097 0.000 0.943 220 R CA 0.308 56.359 56.100 -0.082 0.000 1.038 220 R CB -0.075 30.218 30.300 -0.012 0.000 0.957 220 R HN 0.435 nan 8.270 nan 0.000 0.484 221 c N 2.311 120.843 118.600 -0.114 0.000 3.003 221 c HA 0.398 4.963 4.570 -0.008 0.000 0.241 221 c C -1.509 172.518 174.090 -0.105 0.000 1.224 221 c CA -2.160 54.107 56.329 -0.104 0.000 1.560 221 c CB 0.597 43.071 42.510 -0.060 0.000 1.768 221 c HN 0.249 nan 8.230 nan 0.000 0.440 222 P HA 0.016 nan 4.420 nan 0.000 0.223 222 P C 0.393 177.673 177.300 -0.032 0.000 1.151 222 P CA 0.640 63.691 63.100 -0.081 0.000 0.787 222 P CB -0.084 31.568 31.700 -0.079 0.000 0.788 223 c N 2.695 121.282 118.600 -0.021 0.000 2.499 223 c HA 0.243 4.808 4.570 -0.008 0.000 0.386 223 c C 0.982 175.069 174.090 -0.005 0.000 1.293 223 c CA -0.628 55.701 56.329 -0.001 0.000 1.884 223 c CB -0.449 42.072 42.510 0.018 0.000 2.509 223 c HN 0.351 nan 8.230 nan 0.000 0.566 224 D N 1.771 122.170 120.400 -0.001 0.000 2.433 224 D HA 0.288 4.923 4.640 -0.008 0.000 0.255 224 D C 1.361 177.675 176.300 0.024 0.000 1.226 224 D CA -0.178 53.826 54.000 0.008 0.000 1.015 224 D CB 0.309 41.115 40.800 0.011 0.000 1.091 224 D HN 0.527 nan 8.370 nan 0.000 0.527 225 G N -1.060 107.764 108.800 0.040 0.000 2.498 225 G HA2 -0.206 3.749 3.960 -0.008 0.000 0.219 225 G HA3 -0.206 3.749 3.960 -0.008 0.000 0.219 225 G C 0.827 175.774 174.900 0.078 0.000 1.119 225 G CA 0.446 45.579 45.100 0.055 0.000 0.766 225 G HN 0.467 nan 8.290 nan 0.000 0.552 226 D N -0.445 119.998 120.400 0.072 0.000 2.354 226 D HA 0.046 4.681 4.640 -0.008 0.000 0.209 226 D C 1.062 177.381 176.300 0.032 0.000 1.015 226 D CA 0.134 54.187 54.000 0.089 0.000 0.867 226 D CB 0.280 41.127 40.800 0.077 0.000 0.933 226 D HN 0.407 nan 8.370 nan 0.000 0.520 227 E N 0.801 120.986 120.200 -0.026 0.000 2.122 227 E HA 0.011 4.356 4.350 -0.008 0.000 0.288 227 E C 0.558 177.082 176.600 -0.127 0.000 1.260 227 E CA -0.345 55.967 56.400 -0.148 0.000 1.344 227 E CB -0.171 29.484 29.700 -0.075 0.000 1.337 227 E HN 0.289 nan 8.360 nan 0.000 0.484 228 Y N 0.033 120.355 120.300 0.037 0.000 2.333 228 Y HA -0.045 4.500 4.550 -0.008 0.000 0.290 228 Y C 0.830 176.792 175.900 0.102 0.000 1.144 228 Y CA 0.298 58.422 58.100 0.041 0.000 1.228 228 Y CB -0.158 38.289 38.460 -0.022 0.000 0.985 228 Y HN 0.138 nan 8.280 nan 0.000 0.542 229 D N 1.192 121.399 120.400 -0.321 0.000 2.485 229 D HA 0.167 4.802 4.640 -0.008 0.000 0.221 229 D C -1.220 175.056 176.300 -0.040 0.000 1.112 229 D CA -0.631 53.341 54.000 -0.048 0.000 0.911 229 D CB 0.235 40.997 40.800 -0.064 0.000 1.019 229 D HN 0.381 nan 8.370 nan 0.000 0.516 230 c N 4.451 123.086 118.600 0.059 0.000 2.355 230 c HA 0.468 5.033 4.570 -0.008 0.000 0.332 230 c C 1.067 175.234 174.090 0.129 0.000 1.255 230 c CA -0.681 55.693 56.329 0.076 0.000 1.792 230 c CB 0.654 43.219 42.510 0.093 0.000 2.300 230 c HN 0.540 nan 8.230 nan 0.000 0.515 231 K N 2.809 123.289 120.400 0.133 0.000 2.393 231 K HA 0.090 4.405 4.320 -0.008 0.000 0.193 231 K C -0.311 176.404 176.600 0.191 0.000 1.026 231 K CA 0.698 57.080 56.287 0.157 0.000 1.064 231 K CB 0.076 32.651 32.500 0.125 0.000 0.833 231 K HN 0.829 nan 8.250 nan 0.000 0.521 232 Y N 0.114 120.445 120.300 0.051 0.000 2.517 232 Y HA 0.242 4.787 4.550 -0.008 0.000 0.346 232 Y C 0.942 176.836 175.900 -0.010 0.000 1.113 232 Y CA -0.562 57.546 58.100 0.013 0.000 1.295 232 Y CB 0.855 39.319 38.460 0.006 0.000 1.094 232 Y HN -0.026 nan 8.280 nan 0.000 0.608 233 A N 3.004 125.960 122.820 0.226 0.000 1.917 233 A HA 0.112 4.427 4.320 -0.008 0.000 0.219 233 A C 1.726 179.257 177.584 -0.090 0.000 1.182 233 A CA 2.078 54.160 52.037 0.074 0.000 0.633 233 A CB -1.142 17.937 19.000 0.133 0.000 0.819 233 A HN 1.320 nan 8.150 nan 0.000 0.448 234 G N -1.219 107.462 108.800 -0.198 0.000 2.564 234 G HA2 -0.118 3.837 3.960 -0.008 0.000 0.273 234 G HA3 -0.118 3.837 3.960 -0.008 0.000 0.273 234 G C 0.187 175.010 174.900 -0.128 0.000 1.242 234 G CA 0.717 45.665 45.100 -0.255 0.000 0.951 234 G HN 1.947 nan 8.290 nan 0.000 0.564 235 F N -4.722 115.074 119.950 -0.257 0.000 3.169 235 F HA 0.665 5.187 4.527 -0.007 0.000 0.325 235 F C 0.520 176.274 175.800 -0.078 0.000 1.175 235 F CA -0.367 57.504 58.000 -0.215 0.000 0.887 235 F CB 0.621 39.454 39.000 -0.279 0.000 1.457 235 F HN 0.961 nan 8.300 nan 0.000 0.496 236 H N -0.986 117.916 119.070 -0.280 0.000 2.791 236 H HA -0.175 4.376 4.556 -0.009 0.000 0.302 236 H C -0.568 174.648 175.328 -0.187 0.000 1.198 236 H CA 0.597 56.448 56.048 -0.330 0.000 1.145 236 H CB -1.868 27.581 29.762 -0.521 0.000 1.385 236 H HN 0.659 nan 8.280 nan 0.000 0.409 237 c N 1.810 120.379 118.600 -0.051 0.000 2.463 237 c HA 0.380 4.945 4.570 -0.008 0.000 0.380 237 c C 1.482 175.541 174.090 -0.051 0.000 1.264 237 c CA -0.024 56.281 56.329 -0.040 0.000 2.161 237 c CB 1.097 43.603 42.510 -0.007 0.000 2.515 237 c HN 0.673 nan 8.230 nan 0.000 0.565 238 S N 2.208 117.863 115.700 -0.075 0.000 2.600 238 S HA 0.301 4.766 4.470 -0.008 0.000 0.265 238 S C 1.003 175.545 174.600 -0.097 0.000 1.325 238 S CA -0.455 57.679 58.200 -0.110 0.000 1.002 238 S CB 0.261 63.372 63.200 -0.148 0.000 0.921 238 S HN 0.596 nan 8.310 nan 0.000 0.554 239 I N 0.434 120.894 120.570 -0.183 0.000 2.194 239 I HA -0.211 3.954 4.170 -0.008 0.000 0.246 239 I C 2.378 178.435 176.117 -0.100 0.000 1.093 239 I CA 1.462 62.658 61.300 -0.174 0.000 1.355 239 I CB -0.268 37.452 38.000 -0.466 0.000 1.046 239 I HN 0.606 nan 8.210 nan 0.000 0.413 240 M N -0.320 119.061 119.600 -0.366 0.000 2.254 240 M HA -0.147 4.328 4.480 -0.008 0.000 0.265 240 M C 2.088 178.326 176.300 -0.103 0.000 1.066 240 M CA 1.268 56.389 55.300 -0.298 0.000 1.123 240 M CB -1.570 30.764 32.600 -0.443 0.000 1.388 240 M HN 0.367 nan 8.290 nan 0.000 0.425 241 N N 1.222 119.873 118.700 -0.081 0.000 2.084 241 N HA -0.136 4.599 4.740 -0.008 0.000 0.190 241 N C 1.688 177.203 175.510 0.008 0.000 1.030 241 N CA 1.357 54.392 53.050 -0.024 0.000 0.849 241 N CB -0.014 38.455 38.487 -0.030 0.000 1.012 241 N HN 0.343 nan 8.380 nan 0.000 0.423 242 I N 0.660 121.247 120.570 0.028 0.000 2.252 242 I HA -0.234 3.931 4.170 -0.008 0.000 0.245 242 I C 2.416 178.505 176.117 -0.047 0.000 1.102 242 I CA 0.471 61.788 61.300 0.028 0.000 1.385 242 I CB -0.222 37.844 38.000 0.110 0.000 1.064 242 I HN 0.141 nan 8.210 nan 0.000 0.414 243 L N 1.134 122.343 121.223 -0.022 0.000 2.083 243 L HA -0.202 4.133 4.340 -0.008 0.000 0.209 243 L C 2.100 178.999 176.870 0.047 0.000 1.083 243 L CA 1.911 56.708 54.840 -0.071 0.000 0.752 243 L CB -0.824 41.246 42.059 0.017 0.000 0.899 243 L HN 0.198 nan 8.230 nan 0.000 0.433 244 N N 0.018 118.751 118.700 0.055 0.000 2.142 244 N HA -0.167 4.568 4.740 -0.008 0.000 0.186 244 N C 1.777 177.325 175.510 0.064 0.000 1.023 244 N CA 1.371 54.465 53.050 0.074 0.000 0.852 244 N CB -0.157 38.361 38.487 0.051 0.000 0.998 244 N HN 0.436 nan 8.380 nan 0.000 0.424 245 K N 0.556 120.989 120.400 0.055 0.000 2.097 245 K HA 0.063 4.378 4.320 -0.008 0.000 0.205 245 K C 1.865 178.486 176.600 0.035 0.000 1.050 245 K CA 1.070 57.406 56.287 0.081 0.000 0.938 245 K CB -0.029 32.520 32.500 0.081 0.000 0.718 245 K HN 0.113 nan 8.250 nan 0.000 0.442 246 A N 1.174 123.987 122.820 -0.012 0.000 2.066 246 A HA 0.034 4.349 4.320 -0.008 0.000 0.218 246 A C 2.256 179.824 177.584 -0.027 0.000 1.157 246 A CA 1.275 53.277 52.037 -0.059 0.000 0.670 246 A CB -0.423 18.485 19.000 -0.152 0.000 0.804 246 A HN 0.294 nan 8.150 nan 0.000 0.453 247 A N 1.171 124.021 122.820 0.049 0.000 1.892 247 A HA -0.108 4.207 4.320 -0.008 0.000 0.218 247 A C 0.469 177.954 177.584 -0.165 0.000 1.188 247 A CA 1.881 53.943 52.037 0.043 0.000 0.631 247 A CB -1.539 17.411 19.000 -0.084 0.000 0.822 247 A HN 0.531 nan 8.150 nan 0.000 0.447 248 P HA -0.031 nan 4.420 nan 0.000 0.229 248 P C 1.195 178.240 177.300 -0.425 0.000 1.160 248 P CA 0.839 63.703 63.100 -0.393 0.000 0.777 248 P CB -0.140 31.199 31.700 -0.600 0.000 0.814 249 M N -1.076 118.293 119.600 -0.385 0.000 2.595 249 M HA 0.109 4.584 4.480 -0.008 0.000 0.248 249 M C 2.089 178.275 176.300 -0.190 0.000 1.119 249 M CA 0.864 55.910 55.300 -0.422 0.000 1.079 249 M CB -0.636 31.773 32.600 -0.319 0.000 1.472 249 M HN -0.064 nan 8.290 nan 0.000 0.501 250 G N 1.487 110.223 108.800 -0.107 0.000 2.450 250 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.220 250 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.220 250 G C 1.395 176.296 174.900 0.003 0.000 1.130 250 G CA 0.713 45.807 45.100 -0.009 0.000 0.760 250 G HN 0.685 nan 8.290 nan 0.000 0.557 251 Q N -0.204 119.568 119.800 -0.047 0.000 2.364 251 Q HA -0.011 4.324 4.340 -0.008 0.000 0.209 251 Q C 1.294 177.299 176.000 0.009 0.000 0.977 251 Q CA 1.374 57.165 55.803 -0.019 0.000 0.885 251 Q CB -0.281 28.427 28.738 -0.050 0.000 0.941 251 Q HN 0.456 nan 8.270 nan 0.000 0.464 252 N N 0.102 118.809 118.700 0.012 0.000 2.230 252 N HA 0.273 5.008 4.740 -0.008 0.000 0.202 252 N C -0.621 175.006 175.510 0.195 0.000 1.119 252 N CA 0.245 53.358 53.050 0.105 0.000 0.851 252 N CB 1.092 39.671 38.487 0.154 0.000 0.990 252 N HN 0.365 nan 8.380 nan 0.000 0.497 253 A N -0.223 122.671 122.820 0.122 0.000 2.269 253 A HA 0.952 5.267 4.320 -0.008 0.000 0.327 253 A C 0.478 177.992 177.584 -0.117 0.000 1.112 253 A CA -0.148 51.916 52.037 0.045 0.000 0.865 253 A CB 0.966 20.027 19.000 0.103 0.000 1.227 253 A HN 0.176 nan 8.150 nan 0.000 0.498 254 G N -1.806 106.657 108.800 -0.561 0.000 2.320 254 G HA2 0.471 4.426 3.960 -0.008 0.000 0.297 254 G HA3 0.471 4.426 3.960 -0.008 0.000 0.297 254 G C -0.980 173.177 174.900 -1.238 0.000 1.344 254 G CA -0.251 44.478 45.100 -0.618 0.000 0.851 254 G HN 1.273 nan 8.290 nan 0.000 0.567 255 V N 1.382 120.982 119.914 -0.524 0.000 2.644 255 V HA 0.291 4.406 4.120 -0.008 0.000 0.303 255 V C 1.877 177.772 176.094 -0.331 0.000 1.058 255 V CA 2.737 64.899 62.300 -0.230 0.000 1.228 255 V CB 0.290 32.130 31.823 0.028 0.000 0.861 255 V HN 2.688 nan 8.190 nan 0.000 0.484 256 G N 3.633 112.254 108.800 -0.299 0.000 2.213 256 G HA2 -0.036 3.919 3.960 -0.008 0.000 0.236 256 G HA3 -0.036 3.919 3.960 -0.008 0.000 0.236 256 G C 0.436 175.150 174.900 -0.310 0.000 0.991 256 G CA -0.192 44.796 45.100 -0.186 0.000 0.629 256 G HN 1.890 nan 8.290 nan 0.000 0.517 257 G N -0.773 107.554 108.800 -0.789 0.000 2.152 257 G HA2 0.488 4.443 3.960 -0.008 0.000 0.290 257 G HA3 0.488 4.443 3.960 -0.008 0.000 0.290 257 G C -0.850 173.427 174.900 -1.038 0.000 1.307 257 G CA -0.427 44.347 45.100 -0.542 0.000 1.289 257 G HN 0.491 nan 8.290 nan 0.000 0.612 258 W N 1.650 122.444 121.300 -0.843 0.000 2.666 258 W HA 0.460 5.116 4.660 -0.008 0.000 0.334 258 W C 0.197 175.910 176.519 -1.342 0.000 1.051 258 W CA -1.131 55.746 57.345 -0.781 0.000 1.224 258 W CB 1.606 30.831 29.460 -0.391 0.000 1.405 258 W HN 0.272 nan 8.180 nan 0.000 0.513 259 N N 2.377 120.700 118.700 -0.629 0.000 2.492 259 N HA -0.021 4.714 4.740 -0.008 0.000 0.262 259 N C -0.945 174.327 175.510 -0.396 0.000 1.202 259 N CA 0.363 53.065 53.050 -0.581 0.000 0.926 259 N CB 0.834 39.211 38.487 -0.184 0.000 1.078 259 N HN 0.392 nan 8.380 nan 0.000 0.454 260 D N 2.319 122.512 120.400 -0.344 0.000 2.414 260 D HA 0.194 4.829 4.640 -0.008 0.000 0.232 260 D C 0.482 176.689 176.300 -0.156 0.000 1.070 260 D CA -0.485 53.397 54.000 -0.196 0.000 0.839 260 D CB 0.712 41.442 40.800 -0.116 0.000 1.079 260 D HN 0.351 nan 8.370 nan 0.000 0.521 261 L N 2.261 123.322 121.223 -0.271 0.000 2.629 261 L HA 0.267 4.602 4.340 -0.008 0.000 0.230 261 L C 0.307 177.242 176.870 0.109 0.000 1.151 261 L CA -0.229 54.418 54.840 -0.322 0.000 0.924 261 L CB -0.667 40.743 42.059 -1.082 0.000 1.137 261 L HN 0.436 nan 8.230 nan 0.000 0.457 262 D N -0.173 120.343 120.400 0.193 0.000 10.599 262 D HA -0.168 4.467 4.640 -0.008 0.000 0.340 262 D C -0.512 176.038 176.300 0.416 0.000 3.145 262 D CA 0.151 54.326 54.000 0.292 0.000 2.668 262 D CB 0.132 41.099 40.800 0.279 0.000 1.254 262 D HN 0.026 nan 8.370 nan 0.000 0.949 263 N N 0.434 119.313 118.700 0.298 0.000 2.441 263 N HA 0.243 4.978 4.740 -0.008 0.000 0.251 263 N C -0.114 175.574 175.510 0.297 0.000 1.242 263 N CA -0.001 53.210 53.050 0.269 0.000 0.898 263 N CB 0.088 38.685 38.487 0.184 0.000 1.100 263 N HN 0.322 nan 8.380 nan 0.000 0.443 264 L N 1.639 123.022 121.223 0.267 0.000 2.453 264 L HA 0.025 4.360 4.340 -0.008 0.000 0.272 264 L C 1.567 178.607 176.870 0.284 0.000 1.182 264 L CA 0.258 55.215 54.840 0.194 0.000 0.858 264 L CB 0.488 42.683 42.059 0.227 0.000 1.120 264 L HN 0.410 nan 8.230 nan 0.000 0.474 265 E N 1.941 122.343 120.200 0.337 0.000 2.444 265 E HA 0.080 4.425 4.350 -0.008 0.000 0.191 265 E C -0.126 176.544 176.600 0.115 0.000 1.041 265 E CA -0.078 56.413 56.400 0.153 0.000 0.883 265 E CB 0.440 30.127 29.700 -0.021 0.000 1.024 265 E HN 0.340 nan 8.360 nan 0.000 0.470 266 V N 1.288 121.258 119.914 0.094 0.000 2.540 266 V HA 0.100 4.215 4.120 -0.008 0.000 0.297 266 V C 1.489 177.615 176.094 0.053 0.000 1.024 266 V CA 1.295 63.519 62.300 -0.127 0.000 1.105 266 V CB 0.317 31.708 31.823 -0.720 0.000 0.938 266 V HN 0.567 nan 8.190 nan 0.000 0.482 267 G N 3.738 112.552 108.800 0.023 0.000 2.148 267 G HA2 -0.182 3.773 3.960 -0.008 0.000 0.254 267 G HA3 -0.182 3.773 3.960 -0.008 0.000 0.254 267 G C -0.125 174.820 174.900 0.075 0.000 0.981 267 G CA 0.059 45.213 45.100 0.090 0.000 0.670 267 G HN 0.861 nan 8.290 nan 0.000 0.528 268 V N -0.221 119.723 119.914 0.049 0.000 2.604 268 V HA 0.867 4.982 4.120 -0.008 0.000 0.305 268 V C 1.345 177.435 176.094 -0.006 0.000 1.043 268 V CA 0.274 62.586 62.300 0.021 0.000 0.888 268 V CB 0.971 32.816 31.823 0.036 0.000 0.995 268 V HN 1.983 nan 8.190 nan 0.000 0.429 269 G N 5.040 113.829 108.800 -0.019 0.000 2.574 269 G HA2 -0.294 3.661 3.960 -0.008 0.000 0.286 269 G HA3 -0.294 3.661 3.960 -0.008 0.000 0.286 269 G C -0.023 174.865 174.900 -0.020 0.000 1.212 269 G CA 0.740 45.827 45.100 -0.021 0.000 0.979 269 G HN 0.942 nan 8.290 nan 0.000 0.557 270 N N 0.037 118.726 118.700 -0.017 0.000 2.610 270 N HA 0.492 5.227 4.740 -0.008 0.000 0.307 270 N C -0.144 175.353 175.510 -0.022 0.000 1.813 270 N CA -0.366 52.672 53.050 -0.020 0.000 0.901 270 N CB 0.713 39.192 38.487 -0.013 0.000 1.354 270 N HN 0.503 nan 8.380 nan 0.000 0.491 271 L N 0.701 121.904 121.223 -0.033 0.000 2.417 271 L HA 0.316 4.651 4.340 -0.008 0.000 0.268 271 L C 1.356 178.178 176.870 -0.081 0.000 1.158 271 L CA -0.447 54.363 54.840 -0.049 0.000 0.819 271 L CB 0.535 42.555 42.059 -0.064 0.000 1.112 271 L HN 0.300 nan 8.230 nan 0.000 0.458 272 T N -2.759 111.730 114.554 -0.107 0.000 2.788 272 T HA 0.025 4.370 4.350 -0.008 0.000 0.287 272 T C 0.737 175.333 174.700 -0.173 0.000 1.007 272 T CA -0.467 61.554 62.100 -0.132 0.000 1.005 272 T CB 1.018 69.799 68.868 -0.145 0.000 1.012 272 T HN 0.684 nan 8.240 nan 0.000 0.530 273 D N -0.042 120.254 120.400 -0.174 0.000 2.149 273 D HA -0.131 4.504 4.640 -0.008 0.000 0.198 273 D C 1.607 177.733 176.300 -0.290 0.000 0.990 273 D CA 1.357 55.227 54.000 -0.216 0.000 0.839 273 D CB -0.156 40.532 40.800 -0.187 0.000 0.948 273 D HN 0.589 nan 8.370 nan 0.000 0.460 274 D N 0.049 120.284 120.400 -0.275 0.000 2.084 274 D HA -0.129 4.506 4.640 -0.008 0.000 0.196 274 D C 1.972 178.038 176.300 -0.389 0.000 0.985 274 D CA 0.834 54.643 54.000 -0.318 0.000 0.826 274 D CB -0.201 40.447 40.800 -0.253 0.000 0.978 274 D HN 0.435 nan 8.370 nan 0.000 0.456 275 E N 0.813 120.753 120.200 -0.433 0.000 2.085 275 E HA -0.170 4.175 4.350 -0.008 0.000 0.194 275 E C 2.077 178.484 176.600 -0.320 0.000 0.994 275 E CA 0.836 56.851 56.400 -0.641 0.000 0.801 275 E CB 0.018 29.396 29.700 -0.538 0.000 0.743 275 E HN 0.379 nan 8.360 nan 0.000 0.453 276 E N 0.730 120.788 120.200 -0.238 0.000 2.077 276 E HA -0.181 4.164 4.350 -0.008 0.000 0.193 276 E C 2.028 178.515 176.600 -0.188 0.000 0.989 276 E CA 0.846 57.145 56.400 -0.168 0.000 0.800 276 E CB -0.010 29.564 29.700 -0.210 0.000 0.746 276 E HN 0.186 nan 8.360 nan 0.000 0.452 277 K N 0.585 120.782 120.400 -0.339 0.000 2.026 277 K HA -0.120 4.196 4.320 -0.008 0.000 0.208 277 K C 2.270 178.750 176.600 -0.200 0.000 1.048 277 K CA 1.071 57.080 56.287 -0.464 0.000 0.929 277 K CB -0.180 31.753 32.500 -0.946 0.000 0.713 277 K HN 0.030 nan 8.250 nan 0.000 0.439 278 A N 1.393 124.093 122.820 -0.199 0.000 1.865 278 A HA -0.251 4.064 4.320 -0.008 0.000 0.217 278 A C 2.044 179.659 177.584 0.053 0.000 1.191 278 A CA 2.030 54.025 52.037 -0.069 0.000 0.623 278 A CB -0.923 18.065 19.000 -0.020 0.000 0.826 278 A HN 0.398 nan 8.150 nan 0.000 0.444 279 H N -1.190 117.865 119.070 -0.026 0.000 2.265 279 H HA -0.206 4.345 4.556 -0.008 0.000 0.295 279 H C 1.722 176.912 175.328 -0.230 0.000 1.084 279 H CA 2.266 58.190 56.048 -0.207 0.000 1.261 279 H CB -0.753 28.831 29.762 -0.297 0.000 1.360 279 H HN 0.420 nan 8.280 nan 0.000 0.487 280 F N 0.678 120.396 119.950 -0.387 0.000 2.102 280 F HA -0.165 4.358 4.527 -0.007 0.000 0.298 280 F C 2.685 178.383 175.800 -0.171 0.000 1.105 280 F CA 1.771 59.575 58.000 -0.327 0.000 1.239 280 F CB -0.555 38.338 39.000 -0.178 0.000 0.991 280 F HN 0.150 nan 8.300 nan 0.000 0.474 281 S N -0.007 115.631 115.700 -0.104 0.000 2.382 281 S HA -0.182 4.283 4.470 -0.008 0.000 0.228 281 S C 1.964 176.196 174.600 -0.614 0.000 1.027 281 S CA 1.396 59.250 58.200 -0.577 0.000 0.991 281 S CB -0.230 62.430 63.200 -0.899 0.000 0.823 281 S HN 0.270 nan 8.310 nan 0.000 0.469 282 M N -0.041 119.364 119.600 -0.326 0.000 2.200 282 M HA 0.059 4.534 4.480 -0.008 0.000 0.265 282 M C 1.812 178.056 176.300 -0.093 0.000 1.066 282 M CA 0.851 56.002 55.300 -0.249 0.000 1.127 282 M CB -1.350 31.162 32.600 -0.146 0.000 1.379 282 M HN 0.481 nan 8.290 nan 0.000 0.420 283 W N 0.405 121.474 121.300 -0.386 0.000 2.338 283 W HA -0.198 4.458 4.660 -0.007 0.000 0.304 283 W C 2.398 178.682 176.519 -0.393 0.000 1.212 283 W CA 0.976 58.109 57.345 -0.354 0.000 1.264 283 W CB -0.226 29.017 29.460 -0.361 0.000 1.142 283 W HN 0.283 nan 8.180 nan 0.000 0.512 284 A N 0.032 122.696 122.820 -0.259 0.000 1.877 284 A HA -0.257 4.058 4.320 -0.008 0.000 0.216 284 A C 1.906 179.359 177.584 -0.217 0.000 1.186 284 A CA 1.758 53.600 52.037 -0.326 0.000 0.620 284 A CB -1.033 17.721 19.000 -0.411 0.000 0.822 284 A HN 0.276 nan 8.150 nan 0.000 0.443 285 M N 0.203 119.710 119.600 -0.155 0.000 2.229 285 M HA -0.095 4.380 4.480 -0.008 0.000 0.264 285 M C 1.722 177.950 176.300 -0.121 0.000 1.063 285 M CA 1.810 57.072 55.300 -0.063 0.000 1.114 285 M CB -0.049 32.555 32.600 0.006 0.000 1.387 285 M HN 0.420 nan 8.290 nan 0.000 0.420 286 V N -3.221 116.561 119.914 -0.219 0.000 3.633 286 V HA 0.186 4.301 4.120 -0.008 0.000 0.283 286 V C 0.234 176.232 176.094 -0.159 0.000 1.305 286 V CA 0.001 62.193 62.300 -0.181 0.000 1.153 286 V CB -0.612 31.034 31.823 -0.294 0.000 0.950 286 V HN 0.458 nan 8.190 nan 0.000 0.432 287 K N 0.531 120.800 120.400 -0.220 0.000 3.161 287 K HA -0.151 4.164 4.320 -0.008 0.000 0.270 287 K C 0.345 176.732 176.600 -0.354 0.000 1.115 287 K CA 1.091 57.178 56.287 -0.333 0.000 0.789 287 K CB -2.405 29.932 32.500 -0.272 0.000 1.256 287 K HN 0.814 nan 8.250 nan 0.000 0.492 288 S N 0.334 115.840 115.700 -0.323 0.000 2.603 288 S HA 0.479 4.944 4.470 -0.008 0.000 0.268 288 S C -2.299 172.151 174.600 -0.251 0.000 1.317 288 S CA -1.428 56.593 58.200 -0.298 0.000 1.012 288 S CB 0.715 63.669 63.200 -0.410 0.000 0.926 288 S HN 0.023 nan 8.310 nan 0.000 0.539 289 P HA 0.162 nan 4.420 nan 0.000 0.268 289 P C -1.122 176.191 177.300 0.022 0.000 1.205 289 P CA 0.161 63.211 63.100 -0.085 0.000 0.771 289 P CB 0.183 31.881 31.700 -0.004 0.000 0.858 290 L N 4.168 125.410 121.223 0.032 0.000 2.360 290 L HA 0.433 4.768 4.340 -0.008 0.000 0.265 290 L C -0.020 177.043 176.870 0.322 0.000 1.066 290 L CA -0.219 54.729 54.840 0.180 0.000 0.929 290 L CB -0.142 41.984 42.059 0.112 0.000 1.306 290 L HN 0.251 nan 8.230 nan 0.000 0.434 291 I N 3.000 123.747 120.570 0.294 0.000 2.339 291 I HA 0.325 4.490 4.170 -0.008 0.000 0.290 291 I C 0.239 176.521 176.117 0.276 0.000 0.994 291 I CA -0.438 61.021 61.300 0.264 0.000 1.191 291 I CB 2.023 40.110 38.000 0.144 0.000 1.343 291 I HN 0.372 nan 8.210 nan 0.000 0.458 292 I N 5.531 126.239 120.570 0.230 0.000 2.533 292 I HA 0.093 4.258 4.170 -0.008 0.000 0.284 292 I C 1.444 177.667 176.117 0.176 0.000 1.109 292 I CA 0.401 61.771 61.300 0.117 0.000 1.412 292 I CB 0.931 38.796 38.000 -0.226 0.000 1.396 292 I HN 0.806 nan 8.210 nan 0.000 0.543 293 G N 4.932 113.868 108.800 0.228 0.000 2.838 293 G HA2 0.256 4.211 3.960 -0.008 0.000 0.210 293 G HA3 0.256 4.211 3.960 -0.008 0.000 0.210 293 G C 0.773 175.799 174.900 0.210 0.000 1.153 293 G CA 0.171 45.368 45.100 0.161 0.000 0.778 293 G HN 0.714 nan 8.290 nan 0.000 0.539 294 A N 0.633 123.626 122.820 0.289 0.000 2.466 294 A HA 0.318 4.633 4.320 -0.008 0.000 0.238 294 A C 0.494 178.299 177.584 0.369 0.000 1.074 294 A CA -0.325 51.871 52.037 0.265 0.000 0.774 294 A CB 0.153 19.324 19.000 0.285 0.000 1.015 294 A HN 0.200 nan 8.150 nan 0.000 0.498 295 N N 1.773 120.602 118.700 0.216 0.000 2.466 295 N HA 0.078 4.813 4.740 -0.008 0.000 0.263 295 N C 1.110 176.733 175.510 0.189 0.000 1.178 295 N CA 0.360 53.586 53.050 0.294 0.000 0.983 295 N CB 0.499 39.003 38.487 0.028 0.000 1.331 295 N HN 0.634 nan 8.380 nan 0.000 0.500 296 V N 1.287 121.262 119.914 0.101 0.000 3.026 296 V HA -0.089 4.026 4.120 -0.008 0.000 0.265 296 V C 0.949 176.998 176.094 -0.074 0.000 1.121 296 V CA 1.470 63.728 62.300 -0.070 0.000 1.142 296 V CB -0.764 30.895 31.823 -0.273 0.000 0.730 296 V HN 0.460 nan 8.190 nan 0.000 0.503 297 N N 0.653 119.344 118.700 -0.015 0.000 2.280 297 N HA 0.108 4.843 4.740 -0.008 0.000 0.192 297 N C 0.869 176.379 175.510 0.000 0.000 1.109 297 N CA 0.437 53.472 53.050 -0.025 0.000 0.855 297 N CB 0.077 38.557 38.487 -0.011 0.000 0.974 297 N HN 0.491 nan 8.380 nan 0.000 0.482 298 N N 0.496 119.210 118.700 0.023 0.000 2.547 298 N HA 0.112 4.847 4.740 -0.008 0.000 0.285 298 N C -1.625 173.893 175.510 0.013 0.000 1.600 298 N CA -0.287 52.770 53.050 0.011 0.000 0.872 298 N CB 0.188 38.685 38.487 0.017 0.000 1.412 298 N HN 0.015 nan 8.380 nan 0.000 0.489 299 L N 1.923 123.151 121.223 0.009 0.000 2.290 299 L HA 0.414 4.749 4.340 -0.008 0.000 0.284 299 L C 0.469 177.351 176.870 0.021 0.000 1.078 299 L CA -0.399 54.464 54.840 0.038 0.000 0.815 299 L CB 0.471 42.560 42.059 0.050 0.000 1.162 299 L HN 0.153 nan 8.230 nan 0.000 0.435 300 K N 4.306 124.730 120.400 0.039 0.000 2.126 300 K HA 0.530 4.845 4.320 -0.008 0.000 0.257 300 K C 0.780 177.417 176.600 0.061 0.000 1.007 300 K CA 0.046 56.349 56.287 0.026 0.000 0.928 300 K CB 0.932 33.438 32.500 0.010 0.000 1.013 300 K HN 0.621 nan 8.250 nan 0.000 0.473 301 A N 1.863 124.711 122.820 0.047 0.000 1.892 301 A HA -0.256 4.059 4.320 -0.008 0.000 0.218 301 A C 2.311 179.959 177.584 0.107 0.000 1.188 301 A CA 2.543 54.634 52.037 0.090 0.000 0.631 301 A CB -1.319 17.712 19.000 0.051 0.000 0.822 301 A HN 0.964 nan 8.150 nan 0.000 0.447 302 S N -0.631 115.091 115.700 0.036 0.000 2.383 302 S HA -0.118 4.347 4.470 -0.008 0.000 0.227 302 S C 2.023 176.598 174.600 -0.042 0.000 1.026 302 S CA 1.628 59.820 58.200 -0.013 0.000 0.981 302 S CB -0.673 62.494 63.200 -0.054 0.000 0.818 302 S HN 0.463 nan 8.310 nan 0.000 0.472 303 S N 0.832 116.523 115.700 -0.016 0.000 2.368 303 S HA -0.007 4.459 4.470 -0.008 0.000 0.224 303 S C 1.515 176.130 174.600 0.024 0.000 1.029 303 S CA 1.005 59.167 58.200 -0.063 0.000 0.988 303 S CB -0.716 62.488 63.200 0.006 0.000 0.838 303 S HN 0.636 nan 8.310 nan 0.000 0.462 304 Y N 3.307 123.628 120.300 0.035 0.000 2.114 304 Y HA -0.265 4.280 4.550 -0.009 0.000 0.282 304 Y C 2.623 178.546 175.900 0.038 0.000 1.165 304 Y CA 1.642 59.787 58.100 0.076 0.000 1.148 304 Y CB -0.797 37.687 38.460 0.039 0.000 0.972 304 Y HN 0.363 nan 8.280 nan 0.000 0.504 305 S N -0.795 114.823 115.700 -0.136 0.000 2.489 305 S HA -0.080 4.385 4.470 -0.008 0.000 0.228 305 S C 1.952 176.473 174.600 -0.132 0.000 0.995 305 S CA 0.997 59.077 58.200 -0.199 0.000 0.934 305 S CB -0.821 62.355 63.200 -0.039 0.000 0.771 305 S HN 0.525 nan 8.310 nan 0.000 0.522 306 I N 0.245 120.695 120.570 -0.201 0.000 2.162 306 I HA -0.106 4.059 4.170 -0.008 0.000 0.238 306 I C 2.304 177.967 176.117 -0.756 0.000 1.076 306 I CA 1.431 62.534 61.300 -0.329 0.000 1.353 306 I CB -0.516 37.197 38.000 -0.479 0.000 1.063 306 I HN 0.214 nan 8.210 nan 0.000 0.408 307 Y N 0.817 120.726 120.300 -0.652 0.000 2.181 307 Y HA -0.307 4.238 4.550 -0.009 0.000 0.284 307 Y C 2.626 178.409 175.900 -0.194 0.000 1.179 307 Y CA 1.474 59.255 58.100 -0.532 0.000 1.179 307 Y CB -0.266 38.010 38.460 -0.307 0.000 0.973 307 Y HN 0.276 nan 8.280 nan 0.000 0.519 308 S N -0.529 115.105 115.700 -0.111 0.000 2.614 308 S HA 0.062 4.527 4.470 -0.008 0.000 0.230 308 S C 0.337 174.928 174.600 -0.015 0.000 0.952 308 S CA -0.517 57.651 58.200 -0.054 0.000 0.949 308 S CB -0.078 62.925 63.200 -0.330 0.000 0.786 308 S HN 0.219 nan 8.310 nan 0.000 0.478 309 Q N 1.751 121.536 119.800 -0.024 0.000 2.452 309 Q HA 0.624 4.959 4.340 -0.008 0.000 0.230 309 Q C 1.084 177.064 176.000 -0.033 0.000 1.180 309 Q CA 0.167 55.935 55.803 -0.058 0.000 0.914 309 Q CB 0.349 28.950 28.738 -0.227 0.000 1.408 309 Q HN 0.458 nan 8.270 nan 0.000 0.520 310 A N 2.693 125.506 122.820 -0.012 0.000 1.986 310 A HA -0.209 4.106 4.320 -0.008 0.000 0.220 310 A C 2.119 179.579 177.584 -0.206 0.000 1.171 310 A CA 1.934 53.954 52.037 -0.029 0.000 0.640 310 A CB -0.550 18.451 19.000 0.003 0.000 0.811 310 A HN 0.690 nan 8.150 nan 0.000 0.451 311 S N -1.111 114.455 115.700 -0.223 0.000 2.382 311 S HA -0.106 4.359 4.470 -0.008 0.000 0.228 311 S C 1.821 176.237 174.600 -0.307 0.000 1.027 311 S CA 1.598 59.627 58.200 -0.285 0.000 0.991 311 S CB -0.288 62.765 63.200 -0.245 0.000 0.823 311 S HN 0.331 nan 8.310 nan 0.000 0.469 312 V N 1.376 121.126 119.914 -0.273 0.000 2.500 312 V HA 0.040 4.155 4.120 -0.008 0.000 0.243 312 V C 2.043 177.991 176.094 -0.242 0.000 1.039 312 V CA 1.161 63.349 62.300 -0.186 0.000 1.053 312 V CB -0.468 31.244 31.823 -0.186 0.000 0.695 312 V HN 0.457 nan 8.190 nan 0.000 0.463 313 I N 1.078 121.495 120.570 -0.256 0.000 2.264 313 I HA -0.269 3.896 4.170 -0.008 0.000 0.248 313 I C 2.664 178.347 176.117 -0.724 0.000 1.111 313 I CA 1.511 62.547 61.300 -0.439 0.000 1.382 313 I CB -0.622 37.148 38.000 -0.383 0.000 1.060 313 I HN 0.290 nan 8.210 nan 0.000 0.418 314 A N 1.132 123.507 122.820 -0.743 0.000 1.986 314 A HA -0.193 4.122 4.320 -0.008 0.000 0.220 314 A C 2.243 179.567 177.584 -0.432 0.000 1.171 314 A CA 1.509 53.143 52.037 -0.671 0.000 0.640 314 A CB -0.576 18.116 19.000 -0.515 0.000 0.811 314 A HN 0.341 nan 8.150 nan 0.000 0.451 315 I N 0.401 120.762 120.570 -0.347 0.000 2.202 315 I HA -0.201 3.964 4.170 -0.008 0.000 0.242 315 I C 2.336 178.305 176.117 -0.247 0.000 1.091 315 I CA 1.482 62.639 61.300 -0.238 0.000 1.368 315 I CB -1.596 36.319 38.000 -0.142 0.000 1.058 315 I HN 0.528 nan 8.210 nan 0.000 0.410 316 N N 1.004 119.516 118.700 -0.314 0.000 2.166 316 N HA -0.191 4.544 4.740 -0.008 0.000 0.186 316 N C 1.049 176.340 175.510 -0.367 0.000 1.019 316 N CA 1.011 53.850 53.050 -0.352 0.000 0.856 316 N CB 0.251 38.502 38.487 -0.393 0.000 0.993 316 N HN 0.374 nan 8.380 nan 0.000 0.426 317 Q N 1.233 120.814 119.800 -0.365 0.000 2.211 317 Q HA 0.097 4.432 4.340 -0.008 0.000 0.231 317 Q C -0.955 174.961 176.000 -0.140 0.000 0.865 317 Q CA -0.144 55.503 55.803 -0.261 0.000 0.997 317 Q CB -0.251 28.319 28.738 -0.281 0.000 1.101 317 Q HN 0.274 nan 8.270 nan 0.000 0.468 318 D N 1.501 121.815 120.400 -0.144 0.000 2.425 318 D HA -0.008 4.627 4.640 -0.008 0.000 0.247 318 D C -0.080 176.228 176.300 0.013 0.000 1.147 318 D CA 0.233 54.197 54.000 -0.060 0.000 0.879 318 D CB 0.841 41.607 40.800 -0.056 0.000 1.179 318 D HN 0.094 nan 8.370 nan 0.000 0.456 319 S N 3.627 119.355 115.700 0.047 0.000 2.560 319 S HA 0.060 4.525 4.470 -0.008 0.000 0.284 319 S C 0.249 174.909 174.600 0.101 0.000 1.327 319 S CA -0.776 57.474 58.200 0.084 0.000 1.055 319 S CB 0.411 63.658 63.200 0.078 0.000 0.868 319 S HN 0.602 nan 8.310 nan 0.000 0.506 320 N N 0.153 118.935 118.700 0.136 0.000 2.725 320 N HA -0.121 4.614 4.740 -0.008 0.000 0.251 320 N C 0.320 175.931 175.510 0.170 0.000 1.031 320 N CA 1.037 54.172 53.050 0.142 0.000 0.720 320 N CB -1.869 36.676 38.487 0.097 0.000 0.930 320 N HN 1.071 nan 8.380 nan 0.000 0.543 321 G N 0.162 109.120 108.800 0.263 0.000 2.305 321 G HA2 0.375 4.330 3.960 -0.008 0.000 0.243 321 G HA3 0.375 4.330 3.960 -0.008 0.000 0.243 321 G C 0.419 175.496 174.900 0.295 0.000 1.288 321 G CA -0.251 45.009 45.100 0.266 0.000 0.901 321 G HN 0.448 nan 8.290 nan 0.000 0.516 322 I N 4.349 125.028 120.570 0.182 0.000 2.382 322 I HA 0.222 4.387 4.170 -0.008 0.000 0.286 322 I C -2.156 174.046 176.117 0.142 0.000 1.002 322 I CA -2.174 59.224 61.300 0.162 0.000 1.135 322 I CB 2.503 40.575 38.000 0.119 0.000 1.288 322 I HN 0.275 nan 8.210 nan 0.000 0.448 323 P HA 0.088 nan 4.420 nan 0.000 0.269 323 P C -0.274 177.106 177.300 0.133 0.000 1.209 323 P CA -0.152 63.016 63.100 0.113 0.000 0.776 323 P CB 0.637 32.402 31.700 0.109 0.000 0.876 324 A N 2.550 125.460 122.820 0.151 0.000 2.346 324 A HA 0.445 4.760 4.320 -0.008 0.000 0.252 324 A C 0.177 177.935 177.584 0.290 0.000 1.089 324 A CA 0.202 52.375 52.037 0.227 0.000 0.797 324 A CB -0.240 18.910 19.000 0.250 0.000 1.047 324 A HN 0.502 nan 8.150 nan 0.000 0.494 325 T N 1.418 116.054 114.554 0.137 0.000 2.859 325 T HA 0.381 4.726 4.350 -0.008 0.000 0.281 325 T C 0.245 174.610 174.700 -0.559 0.000 1.005 325 T CA -0.505 61.475 62.100 -0.201 0.000 1.025 325 T CB 0.794 69.430 68.868 -0.386 0.000 0.977 325 T HN 0.594 nan 8.240 nan 0.000 0.458 326 R N 2.830 122.672 120.500 -1.097 0.000 2.296 326 R HA 0.234 4.569 4.340 -0.008 0.000 0.323 326 R C 0.627 176.360 176.300 -0.946 0.000 1.067 326 R CA -0.072 55.107 56.100 -1.535 0.000 0.946 326 R CB 0.269 29.544 30.300 -1.708 0.000 0.991 326 R HN 0.491 nan 8.270 nan 0.000 0.448 327 V N 5.787 125.188 119.914 -0.855 0.000 2.379 327 V HA 0.034 4.149 4.120 -0.008 0.000 0.243 327 V C 0.675 176.543 176.094 -0.377 0.000 1.035 327 V CA 1.039 62.950 62.300 -0.647 0.000 1.035 327 V CB -0.293 31.204 31.823 -0.542 0.000 0.673 327 V HN 0.766 nan 8.190 nan 0.000 0.457 328 W N -1.024 120.014 121.300 -0.436 0.000 3.075 328 W HA 0.748 5.403 4.660 -0.009 0.000 0.334 328 W C -1.103 175.068 176.519 -0.580 0.000 1.243 328 W CA -0.905 56.144 57.345 -0.493 0.000 1.170 328 W CB 1.891 31.102 29.460 -0.414 0.000 1.452 328 W HN -0.172 nan 8.180 nan 0.000 0.572 329 R N 2.029 122.320 120.500 -0.347 0.000 2.522 329 R HA 0.414 4.750 4.340 -0.008 0.000 0.283 329 R C -2.386 173.529 176.300 -0.642 0.000 1.074 329 R CA -0.473 55.415 56.100 -0.354 0.000 0.925 329 R CB 1.716 31.812 30.300 -0.339 0.000 1.205 329 R HN 0.709 nan 8.270 nan 0.000 0.436 330 Y N 2.702 122.994 120.300 -0.013 0.000 2.512 330 Y HA 0.421 4.966 4.550 -0.009 0.000 0.348 330 Y C -0.566 175.215 175.900 -0.198 0.000 0.990 330 Y CA -0.974 57.063 58.100 -0.105 0.000 1.033 330 Y CB 2.007 40.433 38.460 -0.056 0.000 1.259 330 Y HN 0.372 nan 8.280 nan 0.000 0.461 331 Y N 1.899 122.331 120.300 0.220 0.000 2.304 331 Y HA 0.473 5.018 4.550 -0.009 0.000 0.328 331 Y C 0.404 176.384 175.900 0.132 0.000 1.123 331 Y CA -0.792 57.397 58.100 0.148 0.000 1.218 331 Y CB 1.000 39.522 38.460 0.103 0.000 1.207 331 Y HN 0.383 nan 8.280 nan 0.000 0.495 332 V N -0.621 119.451 119.914 0.262 0.000 2.994 332 V HA 0.457 4.572 4.120 -0.008 0.000 0.318 332 V C 0.605 176.785 176.094 0.145 0.000 1.085 332 V CA -0.321 62.082 62.300 0.171 0.000 0.998 332 V CB 1.632 33.542 31.823 0.145 0.000 1.063 332 V HN 0.829 nan 8.190 nan 0.000 0.447 333 S N -0.614 115.144 115.700 0.097 0.000 2.461 333 S HA -0.006 4.459 4.470 -0.008 0.000 0.228 333 S C 0.511 175.153 174.600 0.069 0.000 1.005 333 S CA 0.552 58.796 58.200 0.073 0.000 0.942 333 S CB -0.546 62.682 63.200 0.047 0.000 0.776 333 S HN 0.838 nan 8.310 nan 0.000 0.514 334 D N 3.959 124.404 120.400 0.076 0.000 2.545 334 D HA 0.139 4.774 4.640 -0.008 0.000 0.227 334 D C 0.208 176.563 176.300 0.091 0.000 1.150 334 D CA 0.346 54.386 54.000 0.067 0.000 1.046 334 D CB 0.343 41.180 40.800 0.061 0.000 1.098 334 D HN 0.570 nan 8.370 nan 0.000 0.502 335 T N -1.155 113.449 114.554 0.082 0.000 2.943 335 T HA 0.375 4.720 4.350 -0.008 0.000 0.284 335 T C 0.219 174.966 174.700 0.077 0.000 1.015 335 T CA -1.066 61.098 62.100 0.106 0.000 1.042 335 T CB 2.199 71.124 68.868 0.095 0.000 1.055 335 T HN 0.138 nan 8.240 nan 0.000 0.500 336 D N -0.269 120.197 120.400 0.110 0.000 2.511 336 D HA 0.108 4.743 4.640 -0.008 0.000 0.276 336 D C 1.302 177.578 176.300 -0.041 0.000 1.220 336 D CA -0.761 53.267 54.000 0.047 0.000 1.077 336 D CB 0.202 41.092 40.800 0.149 0.000 1.126 336 D HN 0.787 nan 8.370 nan 0.000 0.583 337 E N -1.241 118.842 120.200 -0.195 0.000 2.396 337 E HA -0.239 4.106 4.350 -0.008 0.000 0.200 337 E C 0.546 176.914 176.600 -0.387 0.000 1.023 337 E CA 1.129 57.316 56.400 -0.355 0.000 0.857 337 E CB -0.608 28.758 29.700 -0.557 0.000 0.775 337 E HN 0.621 nan 8.360 nan 0.000 0.525 338 Y N -0.483 119.845 120.300 0.048 0.000 2.531 338 Y HA 0.361 4.906 4.550 -0.008 0.000 0.249 338 Y C 1.389 177.312 175.900 0.038 0.000 1.168 338 Y CA -0.311 57.812 58.100 0.037 0.000 1.226 338 Y CB 1.582 40.067 38.460 0.041 0.000 1.177 338 Y HN 0.187 nan 8.280 nan 0.000 0.527 339 G N 0.357 109.242 108.800 0.141 0.000 2.136 339 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.242 339 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.242 339 G C -0.214 174.760 174.900 0.123 0.000 0.989 339 G CA -0.297 44.865 45.100 0.103 0.000 0.682 339 G HN 0.204 nan 8.290 nan 0.000 0.522 340 Q N -0.219 119.685 119.800 0.172 0.000 2.274 340 Q HA 0.682 5.017 4.340 -0.008 0.000 0.260 340 Q C 0.261 176.393 176.000 0.219 0.000 0.974 340 Q CA 0.165 56.082 55.803 0.190 0.000 0.876 340 Q CB 1.977 30.830 28.738 0.192 0.000 1.297 340 Q HN 1.245 nan 8.270 nan 0.000 0.446 341 G N 1.696 110.640 108.800 0.241 0.000 1.885 341 G HA2 0.384 4.339 3.960 -0.008 0.000 0.309 341 G HA3 0.384 4.339 3.960 -0.008 0.000 0.309 341 G C -1.160 173.898 174.900 0.263 0.000 1.751 341 G CA -0.661 44.585 45.100 0.244 0.000 0.949 341 G HN 0.557 nan 8.290 nan 0.000 0.564 342 E N 1.536 121.851 120.200 0.192 0.000 2.429 342 E HA 0.790 5.135 4.350 -0.008 0.000 0.276 342 E C -0.821 175.857 176.600 0.130 0.000 0.953 342 E CA -1.307 55.148 56.400 0.091 0.000 0.787 342 E CB 2.596 32.220 29.700 -0.125 0.000 1.307 342 E HN 0.781 nan 8.360 nan 0.000 0.458 343 I N -1.668 118.993 120.570 0.153 0.000 2.608 343 I HA 0.560 4.725 4.170 -0.008 0.000 0.295 343 I C -1.062 175.225 176.117 0.283 0.000 1.049 343 I CA -0.849 60.611 61.300 0.267 0.000 1.063 343 I CB 2.138 40.370 38.000 0.387 0.000 1.248 343 I HN 0.523 nan 8.210 nan 0.000 0.424 344 Q N 5.042 124.932 119.800 0.150 0.000 2.421 344 Q HA 0.590 4.925 4.340 -0.008 0.000 0.280 344 Q C -1.448 174.236 176.000 -0.528 0.000 1.085 344 Q CA -0.892 54.829 55.803 -0.136 0.000 0.807 344 Q CB 3.540 32.299 28.738 0.035 0.000 1.405 344 Q HN 0.682 nan 8.270 nan 0.000 0.419 345 M N 1.747 120.670 119.600 -1.129 0.000 2.259 345 M HA 0.483 4.958 4.480 -0.008 0.000 0.304 345 M C -2.130 173.789 176.300 -0.636 0.000 1.019 345 M CA -0.394 54.293 55.300 -1.023 0.000 0.922 345 M CB 1.256 32.738 32.600 -1.864 0.000 1.600 345 M HN 0.672 nan 8.290 nan 0.000 0.433 346 W N 1.929 122.984 121.300 -0.409 0.000 2.781 346 W HA 0.686 5.342 4.660 -0.008 0.000 0.345 346 W C -0.420 175.980 176.519 -0.198 0.000 1.085 346 W CA -0.380 56.794 57.345 -0.285 0.000 1.198 346 W CB 1.972 31.335 29.460 -0.162 0.000 1.423 346 W HN 0.546 nan 8.180 nan 0.000 0.532 347 S N 0.813 116.558 115.700 0.075 0.000 2.533 347 S HA 0.841 5.306 4.470 -0.008 0.000 0.271 347 S C -0.881 173.867 174.600 0.247 0.000 1.143 347 S CA -0.396 57.872 58.200 0.114 0.000 0.891 347 S CB 0.976 64.241 63.200 0.109 0.000 1.105 347 S HN 0.878 nan 8.310 nan 0.000 0.468 348 G N 3.247 112.145 108.800 0.162 0.000 2.718 348 G HA2 0.692 4.647 3.960 -0.008 0.000 0.295 348 G HA3 0.692 4.647 3.960 -0.008 0.000 0.295 348 G C -3.482 171.468 174.900 0.083 0.000 1.421 348 G CA -1.201 44.000 45.100 0.168 0.000 0.902 348 G HN 0.497 nan 8.290 nan 0.000 0.501 349 P HA 0.473 nan 4.420 nan 0.000 0.277 349 P C -0.546 176.795 177.300 0.068 0.000 1.240 349 P CA -0.362 62.783 63.100 0.075 0.000 0.798 349 P CB 1.801 33.544 31.700 0.071 0.000 0.979 350 L N 1.284 122.551 121.223 0.075 0.000 2.319 350 L HA 0.308 4.644 4.340 -0.008 0.000 0.267 350 L C 1.734 178.649 176.870 0.076 0.000 1.011 350 L CA -0.522 54.353 54.840 0.060 0.000 0.818 350 L CB 1.183 43.269 42.059 0.044 0.000 1.316 350 L HN 0.283 nan 8.230 nan 0.000 0.432 351 D N 0.899 121.337 120.400 0.064 0.000 2.149 351 D HA -0.210 4.425 4.640 -0.008 0.000 0.198 351 D C 1.416 177.760 176.300 0.075 0.000 0.990 351 D CA 1.621 55.662 54.000 0.068 0.000 0.839 351 D CB 0.200 41.037 40.800 0.062 0.000 0.948 351 D HN 0.659 nan 8.370 nan 0.000 0.460 352 N N -0.719 118.033 118.700 0.086 0.000 2.434 352 N HA 0.078 4.813 4.740 -0.008 0.000 0.196 352 N C 1.334 176.905 175.510 0.101 0.000 1.183 352 N CA 1.018 54.123 53.050 0.091 0.000 0.849 352 N CB 0.183 38.737 38.487 0.111 0.000 0.992 352 N HN 0.296 nan 8.380 nan 0.000 0.460 353 G N -0.571 108.302 108.800 0.122 0.000 2.234 353 G HA2 -0.262 3.693 3.960 -0.008 0.000 0.235 353 G HA3 -0.262 3.693 3.960 -0.008 0.000 0.235 353 G C -0.263 174.811 174.900 0.291 0.000 0.997 353 G CA 0.170 45.371 45.100 0.168 0.000 0.623 353 G HN 0.473 nan 8.290 nan 0.000 0.514 354 D N 0.313 120.868 120.400 0.259 0.000 2.352 354 D HA 0.517 5.152 4.640 -0.008 0.000 0.238 354 D C 0.595 177.029 176.300 0.222 0.000 1.286 354 D CA 0.557 54.746 54.000 0.315 0.000 0.923 354 D CB 0.535 41.467 40.800 0.220 0.000 1.146 354 D HN 0.419 nan 8.370 nan 0.000 0.471 355 Q N -0.280 119.605 119.800 0.142 0.000 2.347 355 Q HA 0.492 4.827 4.340 -0.008 0.000 0.271 355 Q C -1.678 174.285 176.000 -0.061 0.000 1.064 355 Q CA -0.783 55.018 55.803 -0.003 0.000 0.800 355 Q CB 1.898 30.522 28.738 -0.189 0.000 1.304 355 Q HN 0.192 nan 8.270 nan 0.000 0.438 356 V N 2.512 122.375 119.914 -0.085 0.000 2.481 356 V HA 0.735 4.851 4.120 -0.008 0.000 0.286 356 V C -0.379 175.639 176.094 -0.128 0.000 1.042 356 V CA -0.780 61.419 62.300 -0.167 0.000 0.928 356 V CB 1.345 33.043 31.823 -0.208 0.000 0.986 356 V HN 0.587 nan 8.190 nan 0.000 0.462 357 V N 2.898 122.723 119.914 -0.148 0.000 2.656 357 V HA 0.891 5.006 4.120 -0.008 0.000 0.307 357 V C 0.102 176.197 176.094 0.001 0.000 1.051 357 V CA -0.419 61.855 62.300 -0.044 0.000 0.893 357 V CB 1.903 33.724 31.823 -0.002 0.000 0.999 357 V HN 1.160 nan 8.190 nan 0.000 0.426 358 A N 5.156 128.040 122.820 0.107 0.000 2.356 358 A HA 0.905 5.220 4.320 -0.008 0.000 0.310 358 A C -1.227 176.395 177.584 0.062 0.000 1.075 358 A CA -0.478 51.672 52.037 0.188 0.000 0.746 358 A CB 1.125 20.300 19.000 0.292 0.000 1.221 358 A HN 0.779 nan 8.150 nan 0.000 0.443 359 L N 2.872 124.113 121.223 0.029 0.000 2.294 359 L HA 0.478 4.813 4.340 -0.008 0.000 0.283 359 L C -0.889 176.012 176.870 0.051 0.000 1.015 359 L CA -0.631 54.220 54.840 0.018 0.000 0.831 359 L CB 1.528 43.630 42.059 0.071 0.000 1.217 359 L HN 0.639 nan 8.230 nan 0.000 0.420 360 L N 4.199 125.462 121.223 0.068 0.000 2.280 360 L HA 0.440 4.775 4.340 -0.008 0.000 0.287 360 L C -0.243 176.714 176.870 0.145 0.000 1.023 360 L CA -0.096 54.806 54.840 0.102 0.000 0.819 360 L CB 1.195 43.329 42.059 0.125 0.000 1.212 360 L HN 0.432 nan 8.230 nan 0.000 0.420 361 N N 3.093 121.878 118.700 0.141 0.000 2.949 361 N HA 0.318 5.053 4.740 -0.008 0.000 0.243 361 N C 0.931 176.578 175.510 0.229 0.000 1.113 361 N CA 0.187 53.338 53.050 0.169 0.000 0.980 361 N CB 1.046 39.609 38.487 0.126 0.000 1.256 361 N HN 0.753 nan 8.380 nan 0.000 0.508 362 G N 0.922 109.878 108.800 0.260 0.000 2.848 362 G HA2 0.064 4.019 3.960 -0.008 0.000 0.208 362 G HA3 0.064 4.019 3.960 -0.008 0.000 0.208 362 G C 0.756 175.876 174.900 0.367 0.000 1.152 362 G CA -0.023 45.272 45.100 0.324 0.000 0.789 362 G HN 0.558 nan 8.290 nan 0.000 0.531 363 G N 0.035 109.006 108.800 0.286 0.000 2.699 363 G HA2 0.312 4.267 3.960 -0.008 0.000 0.246 363 G HA3 0.312 4.267 3.960 -0.008 0.000 0.246 363 G C 1.194 176.218 174.900 0.207 0.000 1.219 363 G CA 0.497 45.737 45.100 0.234 0.000 0.866 363 G HN 0.436 nan 8.290 nan 0.000 0.572 364 S N -1.539 114.220 115.700 0.098 0.000 2.593 364 S HA 0.256 4.721 4.470 -0.008 0.000 0.217 364 S C 0.465 175.025 174.600 -0.068 0.000 0.966 364 S CA -0.102 58.071 58.200 -0.045 0.000 0.914 364 S CB 0.139 63.324 63.200 -0.024 0.000 0.776 364 S HN 0.347 nan 8.310 nan 0.000 0.523 365 V N 1.137 121.045 119.914 -0.010 0.000 2.876 365 V HA 0.522 4.637 4.120 -0.008 0.000 0.312 365 V C 0.267 176.365 176.094 0.005 0.000 1.085 365 V CA -1.017 61.275 62.300 -0.014 0.000 0.945 365 V CB 1.795 33.619 31.823 0.002 0.000 1.017 365 V HN 0.317 nan 8.190 nan 0.000 0.428 366 S N 3.297 118.994 115.700 -0.006 0.000 2.558 366 S HA 0.328 4.793 4.470 -0.008 0.000 0.288 366 S C -0.056 174.561 174.600 0.028 0.000 1.318 366 S CA -0.019 58.187 58.200 0.009 0.000 1.056 366 S CB -0.029 63.170 63.200 -0.002 0.000 0.853 366 S HN 0.886 nan 8.310 nan 0.000 0.505 367 R N 3.225 123.752 120.500 0.046 0.000 2.707 367 R HA 0.592 4.927 4.340 -0.008 0.000 0.272 367 R C -3.426 172.915 176.300 0.068 0.000 1.011 367 R CA -2.199 53.935 56.100 0.056 0.000 0.893 367 R CB 0.941 31.284 30.300 0.072 0.000 1.233 367 R HN 0.310 nan 8.270 nan 0.000 0.464 368 P HA 0.182 nan 4.420 nan 0.000 0.271 368 P C -0.806 176.556 177.300 0.105 0.000 1.216 368 P CA -0.045 63.101 63.100 0.077 0.000 0.771 368 P CB 0.720 32.455 31.700 0.059 0.000 0.864 369 M N 2.779 122.459 119.600 0.135 0.000 2.591 369 M HA 0.443 4.918 4.480 -0.008 0.000 0.306 369 M C -0.351 176.066 176.300 0.195 0.000 1.190 369 M CA -0.504 54.910 55.300 0.190 0.000 0.889 369 M CB 2.588 35.319 32.600 0.218 0.000 1.728 369 M HN 0.408 nan 8.290 nan 0.000 0.458 370 N N -0.533 118.310 118.700 0.239 0.000 2.504 370 N HA 0.734 5.469 4.740 -0.008 0.000 0.268 370 N C -1.319 174.356 175.510 0.274 0.000 1.184 370 N CA -0.677 52.498 53.050 0.208 0.000 0.875 370 N CB 2.528 41.093 38.487 0.131 0.000 1.630 370 N HN 0.625 nan 8.380 nan 0.000 0.486 371 T N -0.938 113.750 114.554 0.224 0.000 2.671 371 T HA 0.758 5.103 4.350 -0.008 0.000 0.300 371 T C -1.487 173.302 174.700 0.148 0.000 1.238 371 T CA -0.058 62.180 62.100 0.231 0.000 1.020 371 T CB 1.108 70.136 68.868 0.267 0.000 1.503 371 T HN 0.974 nan 8.240 nan 0.000 0.497 372 T N -0.506 114.128 114.554 0.133 0.000 2.804 372 T HA 0.573 4.918 4.350 -0.008 0.000 0.290 372 T C 1.251 175.998 174.700 0.077 0.000 1.099 372 T CA -0.858 61.304 62.100 0.103 0.000 1.011 372 T CB 0.761 69.692 68.868 0.104 0.000 1.291 372 T HN 0.425 nan 8.240 nan 0.000 0.523 373 L N 0.382 121.664 121.223 0.097 0.000 2.141 373 L HA -0.021 4.314 4.340 -0.008 0.000 0.209 373 L C 2.842 179.804 176.870 0.154 0.000 1.094 373 L CA 1.384 56.299 54.840 0.125 0.000 0.763 373 L CB -0.547 41.649 42.059 0.229 0.000 0.908 373 L HN 0.783 nan 8.230 nan 0.000 0.437 374 E N 0.006 120.292 120.200 0.142 0.000 2.110 374 E HA -0.226 4.119 4.350 -0.008 0.000 0.193 374 E C 1.913 178.603 176.600 0.150 0.000 0.988 374 E CA 1.084 57.570 56.400 0.144 0.000 0.804 374 E CB -0.055 29.716 29.700 0.120 0.000 0.745 374 E HN 0.579 nan 8.360 nan 0.000 0.458 375 E N 0.605 120.891 120.200 0.143 0.000 2.112 375 E HA -0.087 4.258 4.350 -0.008 0.000 0.190 375 E C 2.175 178.851 176.600 0.126 0.000 0.979 375 E CA 0.470 56.976 56.400 0.176 0.000 0.814 375 E CB 0.027 29.869 29.700 0.237 0.000 0.762 375 E HN 0.247 nan 8.360 nan 0.000 0.460 376 I N 0.265 120.807 120.570 -0.046 0.000 2.163 376 I HA -0.214 3.951 4.170 -0.008 0.000 0.240 376 I C 0.781 176.623 176.117 -0.458 0.000 1.081 376 I CA 1.073 62.179 61.300 -0.323 0.000 1.353 376 I CB -0.005 37.593 38.000 -0.670 0.000 1.054 376 I HN -0.033 nan 8.210 nan 0.000 0.407 377 F N 1.569 121.466 119.950 -0.088 0.000 2.560 377 F HA 0.143 4.665 4.527 -0.008 0.000 0.338 377 F C 1.141 176.828 175.800 -0.188 0.000 1.201 377 F CA -0.672 57.189 58.000 -0.231 0.000 1.291 377 F CB -0.451 38.423 39.000 -0.210 0.000 1.627 377 F HN 0.017 nan 8.300 nan 0.000 0.588 378 F N -1.725 118.252 119.950 0.044 0.000 2.408 378 F HA -0.066 4.456 4.527 -0.008 0.000 0.300 378 F C 1.086 176.918 175.800 0.052 0.000 1.090 378 F CA 0.805 58.826 58.000 0.035 0.000 1.427 378 F CB -0.441 38.552 39.000 -0.012 0.000 1.070 378 F HN 0.065 nan 8.300 nan 0.000 0.549 379 D N -0.141 120.048 120.400 -0.353 0.000 2.398 379 D HA 0.125 4.760 4.640 -0.008 0.000 0.210 379 D C 0.118 176.369 176.300 -0.081 0.000 1.094 379 D CA 0.211 54.113 54.000 -0.163 0.000 0.839 379 D CB 0.378 41.024 40.800 -0.256 0.000 0.963 379 D HN 0.129 nan 8.370 nan 0.000 0.506 380 S N 1.144 116.818 115.700 -0.043 0.000 2.537 380 S HA 0.241 4.706 4.470 -0.008 0.000 0.275 380 S C 0.428 175.042 174.600 0.023 0.000 1.272 380 S CA -0.727 57.468 58.200 -0.007 0.000 1.050 380 S CB 1.126 64.328 63.200 0.003 0.000 0.961 380 S HN 0.087 nan 8.310 nan 0.000 0.496 381 N N 1.804 120.513 118.700 0.015 0.000 2.482 381 N HA 0.187 4.922 4.740 -0.008 0.000 0.260 381 N C -0.088 175.442 175.510 0.032 0.000 1.236 381 N CA -0.173 52.892 53.050 0.025 0.000 0.938 381 N CB 0.229 38.726 38.487 0.017 0.000 1.128 381 N HN 0.512 nan 8.380 nan 0.000 0.448 382 L N 0.722 121.968 121.223 0.038 0.000 2.559 382 L HA -0.010 4.325 4.340 -0.008 0.000 0.282 382 L C 1.653 178.541 176.870 0.030 0.000 1.232 382 L CA 0.488 55.351 54.840 0.040 0.000 0.885 382 L CB -0.204 41.878 42.059 0.038 0.000 1.131 382 L HN 0.875 nan 8.230 nan 0.000 0.498 383 G N 1.597 110.416 108.800 0.032 0.000 2.179 383 G HA2 -0.308 3.647 3.960 -0.008 0.000 0.260 383 G HA3 -0.308 3.647 3.960 -0.008 0.000 0.260 383 G C 0.392 175.301 174.900 0.014 0.000 0.977 383 G CA 0.340 45.454 45.100 0.023 0.000 0.641 383 G HN 0.801 nan 8.290 nan 0.000 0.533 384 S N -0.340 115.367 115.700 0.012 0.000 2.596 384 S HA 0.476 4.941 4.470 -0.008 0.000 0.260 384 S C 1.373 175.969 174.600 -0.006 0.000 1.336 384 S CA 0.501 58.699 58.200 -0.003 0.000 0.993 384 S CB 1.239 64.431 63.200 -0.013 0.000 0.923 384 S HN 0.335 nan 8.310 nan 0.000 0.567 385 K N 0.770 121.157 120.400 -0.022 0.000 2.097 385 K HA -0.083 4.232 4.320 -0.008 0.000 0.206 385 K C 2.132 178.722 176.600 -0.016 0.000 1.049 385 K CA 1.262 57.532 56.287 -0.028 0.000 0.933 385 K CB -0.259 32.212 32.500 -0.048 0.000 0.717 385 K HN 0.569 nan 8.250 nan 0.000 0.442 386 K N 0.752 121.126 120.400 -0.045 0.000 2.097 386 K HA -0.069 4.246 4.320 -0.008 0.000 0.206 386 K C 2.030 178.669 176.600 0.065 0.000 1.049 386 K CA 1.030 57.272 56.287 -0.075 0.000 0.933 386 K CB -0.001 32.191 32.500 -0.514 0.000 0.717 386 K HN 0.102 nan 8.250 nan 0.000 0.442 387 L N -0.233 121.021 121.223 0.051 0.000 2.341 387 L HA -0.045 4.290 4.340 -0.008 0.000 0.214 387 L C 1.992 178.938 176.870 0.126 0.000 1.115 387 L CA 0.758 55.673 54.840 0.126 0.000 0.820 387 L CB -0.105 42.011 42.059 0.096 0.000 0.944 387 L HN 0.110 nan 8.230 nan 0.000 0.452 388 T N -0.839 113.765 114.554 0.083 0.000 3.043 388 T HA 0.047 4.392 4.350 -0.008 0.000 0.263 388 T C 1.048 175.780 174.700 0.052 0.000 1.094 388 T CA 0.264 62.399 62.100 0.058 0.000 1.127 388 T CB 0.164 69.046 68.868 0.025 0.000 0.905 388 T HN 0.143 nan 8.240 nan 0.000 0.490 389 S N 0.831 116.569 115.700 0.063 0.000 2.693 389 S HA 0.474 4.939 4.470 -0.008 0.000 0.276 389 S C 0.152 174.790 174.600 0.063 0.000 1.192 389 S CA -0.650 57.538 58.200 -0.019 0.000 0.994 389 S CB 1.434 64.515 63.200 -0.199 0.000 1.012 389 S HN 0.143 nan 8.310 nan 0.000 0.550 390 T N 1.549 116.071 114.554 -0.053 0.000 2.867 390 T HA 0.445 4.790 4.350 -0.008 0.000 0.282 390 T C -1.290 173.354 174.700 -0.093 0.000 1.000 390 T CA -0.203 61.922 62.100 0.042 0.000 1.042 390 T CB 0.299 69.177 68.868 0.017 0.000 0.973 390 T HN 0.517 nan 8.240 nan 0.000 0.465 391 W N 1.748 123.090 121.300 0.070 0.000 2.683 391 W HA 0.376 5.031 4.660 -0.008 0.000 0.329 391 W C -0.638 175.925 176.519 0.073 0.000 1.037 391 W CA -0.890 56.514 57.345 0.098 0.000 1.232 391 W CB 0.915 30.480 29.460 0.175 0.000 1.390 391 W HN 0.486 nan 8.180 nan 0.000 0.465 392 D N 3.056 123.615 120.400 0.265 0.000 2.389 392 D HA 0.257 4.892 4.640 -0.008 0.000 0.247 392 D C -0.056 176.386 176.300 0.236 0.000 1.128 392 D CA 0.127 54.230 54.000 0.170 0.000 0.884 392 D CB 1.179 42.062 40.800 0.139 0.000 1.194 392 D HN 0.176 nan 8.370 nan 0.000 0.441 393 I N 2.231 122.818 120.570 0.028 0.000 2.331 393 I HA 0.177 4.342 4.170 -0.008 0.000 0.292 393 I C -0.576 175.485 176.117 -0.092 0.000 0.998 393 I CA -0.670 60.614 61.300 -0.027 0.000 1.267 393 I CB 0.567 38.414 38.000 -0.255 0.000 1.386 393 I HN 0.147 nan 8.210 nan 0.000 0.476 394 Y N 3.589 123.892 120.300 0.005 0.000 2.341 394 Y HA 0.265 4.810 4.550 -0.009 0.000 0.338 394 Y C 0.046 176.043 175.900 0.161 0.000 0.965 394 Y CA -1.001 57.142 58.100 0.072 0.000 1.108 394 Y CB 1.252 39.781 38.460 0.114 0.000 1.180 394 Y HN 0.441 nan 8.280 nan 0.000 0.458 395 D N 3.713 124.294 120.400 0.302 0.000 2.336 395 D HA 0.112 4.747 4.640 -0.008 0.000 0.249 395 D C 0.644 177.104 176.300 0.266 0.000 1.213 395 D CA 0.303 54.539 54.000 0.394 0.000 0.870 395 D CB 0.988 41.994 40.800 0.343 0.000 1.076 395 D HN 0.679 nan 8.370 nan 0.000 0.483 396 L N 2.841 124.172 121.223 0.180 0.000 2.465 396 L HA -0.016 4.319 4.340 -0.008 0.000 0.224 396 L C 1.197 177.940 176.870 -0.213 0.000 1.145 396 L CA 0.421 55.229 54.840 -0.054 0.000 0.834 396 L CB -0.022 41.922 42.059 -0.192 0.000 0.944 396 L HN 0.523 nan 8.230 nan 0.000 0.451 397 W N -0.239 121.168 121.300 0.177 0.000 3.278 397 W HA 0.312 4.968 4.660 -0.007 0.000 0.308 397 W C 1.292 177.869 176.519 0.096 0.000 1.253 397 W CA -0.489 56.930 57.345 0.124 0.000 1.759 397 W CB 0.164 29.683 29.460 0.098 0.000 1.093 397 W HN -0.068 nan 8.180 nan 0.000 0.648 398 A N 1.067 124.041 122.820 0.256 0.000 2.346 398 A HA 0.196 4.511 4.320 -0.008 0.000 0.252 398 A C 0.941 178.613 177.584 0.147 0.000 1.089 398 A CA -0.062 52.090 52.037 0.191 0.000 0.797 398 A CB 0.007 19.104 19.000 0.162 0.000 1.047 398 A HN 0.412 nan 8.150 nan 0.000 0.494 399 N N -1.211 117.564 118.700 0.125 0.000 2.725 399 N HA -0.188 4.547 4.740 -0.008 0.000 0.249 399 N C -0.007 175.563 175.510 0.101 0.000 1.103 399 N CA 1.573 54.684 53.050 0.101 0.000 0.707 399 N CB -1.280 37.261 38.487 0.091 0.000 1.043 399 N HN 0.938 nan 8.380 nan 0.000 0.553 400 R N -0.811 119.770 120.500 0.135 0.000 2.539 400 R HA 0.446 4.781 4.340 -0.008 0.000 0.275 400 R C -0.082 176.274 176.300 0.095 0.000 1.077 400 R CA -0.537 55.648 56.100 0.141 0.000 1.097 400 R CB 0.724 31.179 30.300 0.258 0.000 1.018 400 R HN -0.080 nan 8.270 nan 0.000 0.483 401 V N 4.699 124.653 119.914 0.065 0.000 2.458 401 V HA -0.044 4.071 4.120 -0.008 0.000 0.287 401 V C 0.028 176.162 176.094 0.067 0.000 1.009 401 V CA 0.222 62.558 62.300 0.060 0.000 1.091 401 V CB -0.421 31.425 31.823 0.039 0.000 0.960 401 V HN 1.016 nan 8.190 nan 0.000 0.476 402 D N 4.459 124.899 120.400 0.066 0.000 2.378 402 D HA -0.020 4.615 4.640 -0.008 0.000 0.238 402 D C 0.979 177.314 176.300 0.059 0.000 1.180 402 D CA -0.350 53.683 54.000 0.055 0.000 0.895 402 D CB 0.464 41.293 40.800 0.047 0.000 1.192 402 D HN 0.303 nan 8.370 nan 0.000 0.438 403 N N 0.733 119.459 118.700 0.043 0.000 2.137 403 N HA -0.173 4.562 4.740 -0.008 0.000 0.190 403 N C 1.616 177.153 175.510 0.045 0.000 1.017 403 N CA 1.147 54.222 53.050 0.042 0.000 0.859 403 N CB -0.492 38.006 38.487 0.020 0.000 1.002 403 N HN 0.417 nan 8.380 nan 0.000 0.428 404 S N 0.286 116.008 115.700 0.037 0.000 2.354 404 S HA -0.121 4.344 4.470 -0.008 0.000 0.219 404 S C 2.064 176.689 174.600 0.042 0.000 1.035 404 S CA 1.802 60.021 58.200 0.032 0.000 1.037 404 S CB -0.700 62.516 63.200 0.027 0.000 0.956 404 S HN 0.440 nan 8.310 nan 0.000 0.428 405 T N 2.479 117.067 114.554 0.056 0.000 2.720 405 T HA -0.108 4.237 4.350 -0.008 0.000 0.268 405 T C 2.080 176.841 174.700 0.100 0.000 1.037 405 T CA 1.327 63.470 62.100 0.070 0.000 1.144 405 T CB -0.604 68.311 68.868 0.079 0.000 0.864 405 T HN 0.463 nan 8.240 nan 0.000 0.444 406 A N 1.512 124.415 122.820 0.140 0.000 1.902 406 A HA -0.099 4.216 4.320 -0.008 0.000 0.217 406 A C 2.605 180.228 177.584 0.066 0.000 1.181 406 A CA 1.950 54.123 52.037 0.227 0.000 0.623 406 A CB -0.803 18.384 19.000 0.312 0.000 0.818 406 A HN 0.474 nan 8.150 nan 0.000 0.443 407 S N 0.139 115.861 115.700 0.037 0.000 2.383 407 S HA 0.022 4.487 4.470 -0.008 0.000 0.227 407 S C 2.268 176.851 174.600 -0.029 0.000 1.026 407 S CA 1.035 59.229 58.200 -0.010 0.000 0.981 407 S CB -0.490 62.710 63.200 -0.000 0.000 0.818 407 S HN 0.794 nan 8.310 nan 0.000 0.472 408 A N 2.137 124.953 122.820 -0.007 0.000 1.841 408 A HA -0.084 4.231 4.320 -0.008 0.000 0.216 408 A C 2.083 179.647 177.584 -0.033 0.000 1.199 408 A CA 1.482 53.512 52.037 -0.011 0.000 0.621 408 A CB -0.974 18.031 19.000 0.009 0.000 0.835 408 A HN 0.441 nan 8.150 nan 0.000 0.445 409 I N -0.242 120.311 120.570 -0.028 0.000 2.145 409 I HA -0.323 3.842 4.170 -0.008 0.000 0.244 409 I C 2.391 178.411 176.117 -0.162 0.000 1.075 409 I CA 1.485 62.746 61.300 -0.066 0.000 1.332 409 I CB -0.429 37.564 38.000 -0.012 0.000 1.033 409 I HN 0.299 nan 8.210 nan 0.000 0.410 410 L N 0.239 121.323 121.223 -0.231 0.000 2.191 410 L HA -0.129 4.206 4.340 -0.008 0.000 0.212 410 L C 2.210 178.995 176.870 -0.142 0.000 1.103 410 L CA 1.299 55.989 54.840 -0.250 0.000 0.769 410 L CB -0.716 41.189 42.059 -0.256 0.000 0.908 410 L HN 0.349 nan 8.230 nan 0.000 0.438 411 G N -1.117 107.626 108.800 -0.096 0.000 3.233 411 G HA2 0.073 4.028 3.960 -0.008 0.000 0.227 411 G HA3 0.073 4.028 3.960 -0.008 0.000 0.227 411 G C 0.624 175.490 174.900 -0.056 0.000 1.175 411 G CA -0.421 44.639 45.100 -0.066 0.000 0.781 411 G HN 0.340 nan 8.290 nan 0.000 0.542 412 R N -0.570 119.891 120.500 -0.065 0.000 3.525 412 R HA -0.160 4.175 4.340 -0.008 0.000 0.276 412 R C 0.478 176.758 176.300 -0.033 0.000 1.116 412 R CA 0.706 56.777 56.100 -0.049 0.000 0.745 412 R CB -1.773 28.499 30.300 -0.047 0.000 1.185 412 R HN 0.321 nan 8.270 nan 0.000 0.454 413 N N 0.153 118.836 118.700 -0.029 0.000 2.322 413 N HA 0.079 4.814 4.740 -0.008 0.000 0.181 413 N C 0.036 175.541 175.510 -0.009 0.000 1.088 413 N CA 0.572 53.611 53.050 -0.017 0.000 0.885 413 N CB 0.557 39.035 38.487 -0.015 0.000 1.013 413 N HN 0.298 nan 8.380 nan 0.000 0.472 414 K N 0.611 121.006 120.400 -0.008 0.000 2.502 414 K HA 0.239 4.554 4.320 -0.008 0.000 0.257 414 K C -0.485 176.119 176.600 0.007 0.000 0.938 414 K CA -0.469 55.820 56.287 0.004 0.000 0.819 414 K CB 2.566 35.076 32.500 0.017 0.000 1.333 414 K HN -0.033 nan 8.250 nan 0.000 0.434 415 T N -1.465 113.096 114.554 0.012 0.000 2.868 415 T HA 0.272 4.617 4.350 -0.008 0.000 0.292 415 T C 1.106 175.830 174.700 0.039 0.000 1.028 415 T CA -0.193 61.917 62.100 0.016 0.000 1.059 415 T CB 1.472 70.345 68.868 0.009 0.000 0.991 415 T HN 0.600 nan 8.240 nan 0.000 0.531 416 A N 1.699 124.550 122.820 0.051 0.000 2.021 416 A HA 0.218 4.533 4.320 -0.008 0.000 0.216 416 A C 1.435 179.053 177.584 0.057 0.000 1.163 416 A CA 0.276 52.364 52.037 0.085 0.000 0.676 416 A CB -1.028 18.044 19.000 0.119 0.000 0.818 416 A HN 0.903 nan 8.150 nan 0.000 0.453 417 T N 0.333 114.905 114.554 0.030 0.000 2.891 417 T HA 0.352 4.697 4.350 -0.008 0.000 0.296 417 T C 1.486 176.194 174.700 0.015 0.000 1.025 417 T CA 1.059 63.165 62.100 0.010 0.000 1.149 417 T CB 0.431 69.298 68.868 -0.003 0.000 1.007 417 T HN 1.406 nan 8.240 nan 0.000 0.528 418 G N 2.300 111.104 108.800 0.006 0.000 2.257 418 G HA2 -0.305 3.651 3.960 -0.008 0.000 0.267 418 G HA3 -0.305 3.651 3.960 -0.008 0.000 0.267 418 G C 0.825 175.745 174.900 0.033 0.000 0.984 418 G CA 0.600 45.707 45.100 0.012 0.000 0.626 418 G HN 0.701 nan 8.290 nan 0.000 0.540 419 I N 0.338 120.936 120.570 0.046 0.000 2.522 419 I HA 0.275 4.440 4.170 -0.008 0.000 0.240 419 I C 1.551 177.716 176.117 0.078 0.000 1.078 419 I CA 0.132 61.470 61.300 0.064 0.000 1.422 419 I CB -0.217 37.827 38.000 0.074 0.000 1.188 419 I HN 0.017 nan 8.210 nan 0.000 0.442 420 L N 1.106 122.378 121.223 0.082 0.000 2.426 420 L HA 0.033 4.368 4.340 -0.008 0.000 0.271 420 L C -0.177 176.760 176.870 0.112 0.000 1.169 420 L CA -0.225 54.677 54.840 0.104 0.000 0.836 420 L CB 0.006 42.128 42.059 0.106 0.000 1.112 420 L HN 0.174 nan 8.230 nan 0.000 0.465 421 Y N 3.463 123.784 120.300 0.036 0.000 2.717 421 Y HA -0.108 4.437 4.550 -0.009 0.000 0.330 421 Y C 0.587 176.478 175.900 -0.016 0.000 1.217 421 Y CA 0.311 58.420 58.100 0.014 0.000 1.506 421 Y CB 0.211 38.696 38.460 0.042 0.000 1.268 421 Y HN 0.504 nan 8.280 nan 0.000 0.561 422 N N 5.056 123.382 118.700 -0.624 0.000 2.699 422 N HA 0.258 4.993 4.740 -0.008 0.000 0.232 422 N C 0.135 175.253 175.510 -0.653 0.000 1.027 422 N CA 0.379 53.161 53.050 -0.446 0.000 0.920 422 N CB 0.909 39.221 38.487 -0.291 0.000 1.148 422 N HN 0.828 nan 8.380 nan 0.000 0.509 423 A N 2.221 124.771 122.820 -0.449 0.000 2.066 423 A HA -0.051 4.264 4.320 -0.008 0.000 0.218 423 A C 1.817 179.238 177.584 -0.272 0.000 1.157 423 A CA 1.332 53.116 52.037 -0.422 0.000 0.670 423 A CB -0.343 18.329 19.000 -0.548 0.000 0.804 423 A HN 0.591 nan 8.150 nan 0.000 0.453 424 T N -0.390 114.042 114.554 -0.202 0.000 2.746 424 T HA -0.152 4.193 4.350 -0.008 0.000 0.267 424 T C 1.829 176.437 174.700 -0.153 0.000 1.039 424 T CA 1.576 63.587 62.100 -0.148 0.000 1.142 424 T CB -0.136 68.655 68.868 -0.128 0.000 0.866 424 T HN 0.740 nan 8.240 nan 0.000 0.444 425 E N 0.605 120.688 120.200 -0.196 0.000 2.072 425 E HA -0.038 4.307 4.350 -0.008 0.000 0.190 425 E C 1.126 177.620 176.600 -0.176 0.000 0.982 425 E CA 0.663 56.957 56.400 -0.177 0.000 0.803 425 E CB 0.258 29.839 29.700 -0.198 0.000 0.755 425 E HN 0.392 nan 8.360 nan 0.000 0.453 426 Q N 0.986 120.633 119.800 -0.254 0.000 2.294 426 Q HA 0.172 4.507 4.340 -0.008 0.000 0.264 426 Q C -1.146 174.764 176.000 -0.150 0.000 0.992 426 Q CA -0.568 55.133 55.803 -0.171 0.000 0.747 426 Q CB 1.510 30.157 28.738 -0.151 0.000 1.262 426 Q HN 0.224 nan 8.270 nan 0.000 0.452 427 S N 2.506 118.153 115.700 -0.088 0.000 2.569 427 S HA -0.011 4.454 4.470 -0.008 0.000 0.274 427 S C 0.725 175.297 174.600 -0.047 0.000 1.353 427 S CA 0.027 58.175 58.200 -0.085 0.000 1.023 427 S CB 0.327 63.521 63.200 -0.010 0.000 0.876 427 S HN 0.672 nan 8.310 nan 0.000 0.540 428 Y N 1.348 121.705 120.300 0.095 0.000 2.165 428 Y HA -0.147 4.398 4.550 -0.008 0.000 0.286 428 Y C 2.691 178.578 175.900 -0.022 0.000 1.155 428 Y CA 1.958 60.056 58.100 -0.004 0.000 1.164 428 Y CB -0.321 38.087 38.460 -0.087 0.000 0.978 428 Y HN 0.714 nan 8.280 nan 0.000 0.513 429 K N 0.440 120.921 120.400 0.134 0.000 2.001 429 K HA -0.244 4.071 4.320 -0.008 0.000 0.214 429 K C 1.492 178.140 176.600 0.079 0.000 1.050 429 K CA 2.210 58.549 56.287 0.087 0.000 0.934 429 K CB -0.288 32.258 32.500 0.077 0.000 0.718 429 K HN 0.276 nan 8.250 nan 0.000 0.443 430 D N -0.612 119.831 120.400 0.071 0.000 2.178 430 D HA -0.114 4.521 4.640 -0.008 0.000 0.201 430 D C 1.803 178.159 176.300 0.092 0.000 0.980 430 D CA 1.307 55.347 54.000 0.068 0.000 0.842 430 D CB -0.402 40.425 40.800 0.045 0.000 0.948 430 D HN 0.503 nan 8.370 nan 0.000 0.472 431 G N 0.729 109.600 108.800 0.117 0.000 2.408 431 G HA2 -0.160 3.795 3.960 -0.008 0.000 0.217 431 G HA3 -0.160 3.795 3.960 -0.008 0.000 0.217 431 G C 1.814 176.798 174.900 0.139 0.000 1.150 431 G CA 0.152 45.346 45.100 0.156 0.000 0.776 431 G HN 0.235 nan 8.290 nan 0.000 0.542 432 L N 0.996 122.275 121.223 0.093 0.000 2.046 432 L HA -0.097 4.238 4.340 -0.008 0.000 0.208 432 L C 3.219 180.256 176.870 0.277 0.000 1.077 432 L CA 1.304 56.244 54.840 0.166 0.000 0.747 432 L CB -0.369 41.718 42.059 0.046 0.000 0.896 432 L HN 0.170 nan 8.230 nan 0.000 0.432 433 S N -0.158 115.635 115.700 0.155 0.000 2.356 433 S HA -0.190 4.275 4.470 -0.008 0.000 0.223 433 S C 1.712 176.371 174.600 0.098 0.000 1.032 433 S CA 1.270 59.536 58.200 0.110 0.000 1.005 433 S CB -0.253 62.992 63.200 0.075 0.000 0.867 433 S HN 0.355 nan 8.310 nan 0.000 0.449 434 K N 1.600 122.065 120.400 0.109 0.000 2.589 434 K HA 0.084 4.399 4.320 -0.008 0.000 0.192 434 K C 0.399 177.059 176.600 0.100 0.000 1.029 434 K CA 0.049 56.390 56.287 0.089 0.000 1.031 434 K CB -0.241 32.310 32.500 0.086 0.000 0.821 434 K HN 0.233 nan 8.250 nan 0.000 0.502 435 N N 2.052 120.833 118.700 0.135 0.000 2.741 435 N HA -0.197 4.538 4.740 -0.008 0.000 0.250 435 N C -0.988 174.636 175.510 0.191 0.000 1.115 435 N CA 0.588 53.669 53.050 0.052 0.000 0.724 435 N CB -1.007 37.428 38.487 -0.086 0.000 1.090 435 N HN 0.310 nan 8.380 nan 0.000 0.558 436 D N 0.576 121.162 120.400 0.310 0.000 2.426 436 D HA 0.032 4.667 4.640 -0.008 0.000 0.261 436 D C 1.203 177.676 176.300 0.289 0.000 1.245 436 D CA 0.807 54.953 54.000 0.244 0.000 0.917 436 D CB 0.661 41.590 40.800 0.215 0.000 1.123 436 D HN 0.303 nan 8.370 nan 0.000 0.508 437 T N 4.198 118.883 114.554 0.218 0.000 2.778 437 T HA -0.225 4.120 4.350 -0.008 0.000 0.269 437 T C 1.793 176.599 174.700 0.175 0.000 1.050 437 T CA 1.009 63.238 62.100 0.214 0.000 1.137 437 T CB -0.024 68.935 68.868 0.152 0.000 0.860 437 T HN 0.505 nan 8.240 nan 0.000 0.468 438 R N 0.835 121.411 120.500 0.126 0.000 2.193 438 R HA 0.087 4.422 4.340 -0.008 0.000 0.229 438 R C 2.029 178.291 176.300 -0.063 0.000 1.110 438 R CA 0.868 57.007 56.100 0.065 0.000 0.988 438 R CB -0.492 29.888 30.300 0.133 0.000 0.871 438 R HN 0.420 nan 8.270 nan 0.000 0.458 439 L N -1.197 119.941 121.223 -0.142 0.000 2.554 439 L HA 0.153 4.488 4.340 -0.008 0.000 0.225 439 L C 0.958 177.504 176.870 -0.539 0.000 1.104 439 L CA 0.255 54.850 54.840 -0.408 0.000 0.866 439 L CB 0.184 41.896 42.059 -0.578 0.000 1.047 439 L HN 0.052 nan 8.230 nan 0.000 0.468 440 F N 0.013 119.899 119.950 -0.105 0.000 2.678 440 F HA 0.387 4.909 4.527 -0.008 0.000 0.305 440 F C 1.698 177.494 175.800 -0.007 0.000 1.090 440 F CA 0.296 58.206 58.000 -0.150 0.000 1.272 440 F CB 0.241 39.056 39.000 -0.307 0.000 1.060 440 F HN 0.099 nan 8.300 nan 0.000 0.576 441 G N 0.855 109.755 108.800 0.167 0.000 2.569 441 G HA2 -0.309 3.646 3.960 -0.008 0.000 0.259 441 G HA3 -0.309 3.646 3.960 -0.008 0.000 0.259 441 G C -0.576 174.520 174.900 0.327 0.000 1.263 441 G CA -0.392 44.830 45.100 0.202 0.000 0.928 441 G HN 0.309 nan 8.290 nan 0.000 0.572 442 Q N -0.121 119.841 119.800 0.270 0.000 2.331 442 Q HA 0.592 4.927 4.340 -0.008 0.000 0.267 442 Q C 0.065 176.049 176.000 -0.026 0.000 1.006 442 Q CA -0.502 55.397 55.803 0.160 0.000 0.818 442 Q CB 1.252 30.052 28.738 0.104 0.000 1.276 442 Q HN 0.730 nan 8.270 nan 0.000 0.450 443 K N 3.972 124.154 120.400 -0.364 0.000 2.472 443 K HA 0.021 4.336 4.320 -0.008 0.000 0.280 443 K C 0.329 176.748 176.600 -0.302 0.000 1.028 443 K CA 0.536 56.377 56.287 -0.744 0.000 1.045 443 K CB 0.133 32.153 32.500 -0.800 0.000 0.902 443 K HN 0.826 nan 8.250 nan 0.000 0.478 444 I N 0.400 120.816 120.570 -0.256 0.000 4.327 444 I HA 0.435 4.600 4.170 -0.008 0.000 0.331 444 I C 0.552 176.590 176.117 -0.131 0.000 1.348 444 I CA -0.371 60.847 61.300 -0.136 0.000 1.152 444 I CB 0.955 38.910 38.000 -0.074 0.000 1.151 444 I HN 0.702 nan 8.210 nan 0.000 0.410 445 G N 1.232 109.933 108.800 -0.166 0.000 2.336 445 G HA2 0.442 4.397 3.960 -0.008 0.000 0.286 445 G HA3 0.442 4.397 3.960 -0.008 0.000 0.286 445 G C -1.499 173.347 174.900 -0.090 0.000 1.269 445 G CA 0.070 45.104 45.100 -0.110 0.000 0.873 445 G HN 0.467 nan 8.290 nan 0.000 0.494 446 S N -1.277 114.401 115.700 -0.037 0.000 2.564 446 S HA 0.796 5.261 4.470 -0.008 0.000 0.274 446 S C -1.306 173.325 174.600 0.051 0.000 1.124 446 S CA -0.773 57.439 58.200 0.020 0.000 0.869 446 S CB 2.083 65.295 63.200 0.021 0.000 1.105 446 S HN 1.216 nan 8.310 nan 0.000 0.472 447 L N 2.180 123.476 121.223 0.121 0.000 2.349 447 L HA 0.616 4.951 4.340 -0.008 0.000 0.278 447 L C -0.660 176.322 176.870 0.185 0.000 0.996 447 L CA -0.254 54.668 54.840 0.136 0.000 0.825 447 L CB 1.899 44.043 42.059 0.141 0.000 1.243 447 L HN 0.919 nan 8.230 nan 0.000 0.412 448 S N 4.673 120.452 115.700 0.132 0.000 2.690 448 S HA 0.570 5.035 4.470 -0.008 0.000 0.291 448 S C -2.481 172.199 174.600 0.134 0.000 1.138 448 S CA -1.159 57.117 58.200 0.127 0.000 1.013 448 S CB 1.712 64.959 63.200 0.078 0.000 1.053 448 S HN 0.469 nan 8.310 nan 0.000 0.539 449 P HA 0.142 nan 4.420 nan 0.000 0.265 449 P C -0.172 177.179 177.300 0.086 0.000 1.187 449 P CA 0.470 63.638 63.100 0.113 0.000 0.766 449 P CB 0.132 31.887 31.700 0.093 0.000 0.820 450 N N -1.916 116.833 118.700 0.083 0.000 2.878 450 N HA -0.185 4.550 4.740 -0.008 0.000 0.247 450 N C -0.167 175.379 175.510 0.060 0.000 1.021 450 N CA 1.509 54.597 53.050 0.065 0.000 0.873 450 N CB -1.960 36.558 38.487 0.052 0.000 1.128 450 N HN 0.569 nan 8.380 nan 0.000 0.571 451 A N 0.369 123.230 122.820 0.070 0.000 2.356 451 A HA 0.832 5.147 4.320 -0.008 0.000 0.323 451 A C 0.377 178.003 177.584 0.069 0.000 1.119 451 A CA -0.808 51.266 52.037 0.063 0.000 0.790 451 A CB 1.325 20.362 19.000 0.062 0.000 1.273 451 A HN 0.372 nan 8.150 nan 0.000 0.452 452 I N -0.042 120.566 120.570 0.062 0.000 2.498 452 I HA 0.732 4.897 4.170 -0.008 0.000 0.301 452 I C -0.907 175.252 176.117 0.071 0.000 0.984 452 I CA -0.889 60.454 61.300 0.071 0.000 1.204 452 I CB 1.486 39.526 38.000 0.066 0.000 1.362 452 I HN 0.523 nan 8.210 nan 0.000 0.471 453 L N 7.408 128.682 121.223 0.086 0.000 2.262 453 L HA 0.487 4.822 4.340 -0.008 0.000 0.288 453 L C -0.787 176.154 176.870 0.118 0.000 1.035 453 L CA -0.073 54.818 54.840 0.085 0.000 0.820 453 L CB 0.462 42.572 42.059 0.085 0.000 1.204 453 L HN 0.866 nan 8.230 nan 0.000 0.424 454 N N 2.831 121.593 118.700 0.103 0.000 2.319 454 N HA 0.710 5.445 4.740 -0.008 0.000 0.305 454 N C -1.122 174.472 175.510 0.140 0.000 1.103 454 N CA -0.462 52.658 53.050 0.118 0.000 0.815 454 N CB 2.121 40.660 38.487 0.086 0.000 1.288 454 N HN 0.581 nan 8.380 nan 0.000 0.493 455 T N -0.786 113.863 114.554 0.158 0.000 2.739 455 T HA 0.391 4.736 4.350 -0.008 0.000 0.303 455 T C -0.929 173.845 174.700 0.125 0.000 1.389 455 T CA -0.590 61.607 62.100 0.161 0.000 1.001 455 T CB 1.317 70.326 68.868 0.236 0.000 1.436 455 T HN 0.493 nan 8.240 nan 0.000 0.500 456 T N 1.548 116.164 114.554 0.104 0.000 2.779 456 T HA 0.648 4.993 4.350 -0.008 0.000 0.280 456 T C -0.671 174.071 174.700 0.070 0.000 0.987 456 T CA -0.533 61.613 62.100 0.078 0.000 0.966 456 T CB 1.092 69.994 68.868 0.057 0.000 0.933 456 T HN 0.474 nan 8.240 nan 0.000 0.442 457 V N 6.271 126.223 119.914 0.063 0.000 2.444 457 V HA 0.380 4.495 4.120 -0.008 0.000 0.294 457 V C -2.270 173.838 176.094 0.022 0.000 1.022 457 V CA -2.344 59.982 62.300 0.044 0.000 0.850 457 V CB 1.532 33.392 31.823 0.062 0.000 0.992 457 V HN 0.666 nan 8.190 nan 0.000 0.426 458 P HA 0.108 nan 4.420 nan 0.000 0.269 458 P C -0.193 177.089 177.300 -0.030 0.000 1.217 458 P CA 0.028 63.106 63.100 -0.036 0.000 0.783 458 P CB 0.464 32.119 31.700 -0.075 0.000 0.898 459 A N 1.969 124.760 122.820 -0.048 0.000 2.546 459 A HA -0.003 4.312 4.320 -0.008 0.000 0.243 459 A C 0.454 178.013 177.584 -0.041 0.000 1.063 459 A CA 0.297 52.304 52.037 -0.050 0.000 0.757 459 A CB -1.298 17.619 19.000 -0.139 0.000 0.991 459 A HN 0.839 nan 8.150 nan 0.000 0.503 460 H N -0.106 118.909 119.070 -0.092 0.000 2.822 460 H HA -0.228 4.323 4.556 -0.008 0.000 0.295 460 H C 0.916 176.000 175.328 -0.406 0.000 1.151 460 H CA 0.248 56.140 56.048 -0.261 0.000 1.151 460 H CB -1.200 28.282 29.762 -0.466 0.000 1.343 460 H HN 1.004 nan 8.280 nan 0.000 0.382 461 G N -0.087 108.661 108.800 -0.087 0.000 3.075 461 G HA2 0.731 4.686 3.960 -0.008 0.000 0.253 461 G HA3 0.731 4.686 3.960 -0.008 0.000 0.253 461 G C -0.865 173.995 174.900 -0.066 0.000 1.353 461 G CA -0.310 44.706 45.100 -0.140 0.000 1.051 461 G HN 0.183 nan 8.290 nan 0.000 0.553 462 I N -0.962 119.551 120.570 -0.095 0.000 2.775 462 I HA 0.612 4.777 4.170 -0.008 0.000 0.295 462 I C -0.868 175.226 176.117 -0.039 0.000 1.287 462 I CA -1.086 60.186 61.300 -0.046 0.000 1.029 462 I CB 2.153 40.112 38.000 -0.069 0.000 1.282 462 I HN 0.695 nan 8.210 nan 0.000 0.426 463 A N 6.330 129.125 122.820 -0.041 0.000 2.271 463 A HA 0.704 5.019 4.320 -0.008 0.000 0.317 463 A C -1.541 175.890 177.584 -0.255 0.000 1.245 463 A CA -0.227 51.694 52.037 -0.194 0.000 0.857 463 A CB 0.525 19.375 19.000 -0.251 0.000 1.175 463 A HN 0.509 nan 8.150 nan 0.000 0.512 464 F N 3.432 123.120 119.950 -0.438 0.000 2.577 464 F HA 0.600 5.123 4.527 -0.008 0.000 0.344 464 F C -1.258 174.455 175.800 -0.146 0.000 1.145 464 F CA -1.097 56.786 58.000 -0.195 0.000 0.996 464 F CB 0.837 39.920 39.000 0.138 0.000 1.248 464 F HN 0.580 nan 8.300 nan 0.000 0.447 465 Y N 3.707 123.896 120.300 -0.187 0.000 2.549 465 Y HA 0.608 5.153 4.550 -0.008 0.000 0.339 465 Y C -0.092 175.657 175.900 -0.251 0.000 1.053 465 Y CA -1.365 56.658 58.100 -0.128 0.000 1.105 465 Y CB 2.080 40.535 38.460 -0.009 0.000 1.258 465 Y HN 0.373 nan 8.280 nan 0.000 0.478 466 R N 2.724 123.288 120.500 0.107 0.000 2.393 466 R HA 0.499 4.834 4.340 -0.008 0.000 0.315 466 R C -1.827 174.596 176.300 0.205 0.000 0.952 466 R CA -0.481 55.654 56.100 0.060 0.000 0.842 466 R CB 0.772 31.081 30.300 0.014 0.000 1.163 466 R HN 0.665 nan 8.270 nan 0.000 0.450 467 L N 5.444 126.775 121.223 0.180 0.000 2.275 467 L HA 0.538 4.873 4.340 -0.008 0.000 0.288 467 L C 0.129 177.309 176.870 0.516 0.000 1.046 467 L CA -0.627 54.411 54.840 0.331 0.000 0.805 467 L CB 1.394 43.562 42.059 0.183 0.000 1.193 467 L HN 0.600 nan 8.230 nan 0.000 0.426 468 R N 3.225 124.052 120.500 0.545 0.000 2.670 468 R HA 0.488 4.823 4.340 -0.008 0.000 0.289 468 R C -2.605 173.809 176.300 0.190 0.000 0.965 468 R CA -2.099 54.214 56.100 0.355 0.000 0.899 468 R CB 1.820 32.161 30.300 0.068 0.000 1.173 468 R HN 0.299 nan 8.270 nan 0.000 0.456 469 P HA 0.031 nan 4.420 nan 0.000 0.268 469 P C -0.291 176.831 177.300 -0.297 0.000 1.204 469 P CA 0.236 62.935 63.100 -0.668 0.000 0.768 469 P CB 0.756 32.030 31.700 -0.710 0.000 0.842 470 S N 0.000 115.534 115.700 -0.277 0.000 2.498 470 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 470 S CA 0.000 58.119 58.200 -0.135 0.000 1.107 470 S CB 0.000 63.137 63.200 -0.104 0.000 0.593 470 S HN 0.000 nan 8.310 nan 0.000 0.517