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 2uy5_1_A DATA FIRST_RESID 26 DATA SEQUENCE NTNIAVYWGQ NSAGTQESLA TYcESSDADI FLLSFLNQFP TLGLNFANAc DATA SEQUENCE SDTFSDGLLH cTQIAEDIET cQSLGKKVLL SLGGASGSYL FSDDSQAETF DATA SEQUENCE AQTLWDTFGE GTGASERPFD SAVVDGFDFD IENNNEVGYS ALATKLRTLF DATA SEQUENCE AEGTKQYYLS AAPQcPYPDA SVGDLLENAD IDFAFIQFYN NYcSVSGQFN DATA SEQUENCE WDTWLTYAQT VSPNKNIKLF LGLPGSASAA GSGYISDTSL LESTIADIAS DATA SEQUENCE SSSFGGIALW DASQAFSNEL XGEPYVEILK NLLTSAS 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 26 N HA 0.000 nan 4.740 nan 0.000 0.220 26 N C 0.000 175.449 175.510 -0.102 0.000 1.280 26 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 26 N CB 0.000 38.425 38.487 -0.104 0.000 1.341 27 T N -2.162 112.338 114.554 -0.090 0.000 3.288 27 T HA 0.377 4.726 4.350 -0.002 0.000 0.293 27 T C -0.227 174.429 174.700 -0.074 0.000 1.008 27 T CA -0.368 61.697 62.100 -0.059 0.000 0.929 27 T CB -0.631 68.232 68.868 -0.008 0.000 1.152 27 T HN 0.330 nan 8.240 nan 0.000 0.517 28 N N 1.393 120.030 118.700 -0.105 0.000 2.530 28 N HA 0.388 5.127 4.740 -0.002 0.000 0.273 28 N C -0.594 174.947 175.510 0.053 0.000 1.173 28 N CA -0.487 52.557 53.050 -0.009 0.000 0.967 28 N CB 0.668 39.189 38.487 0.056 0.000 1.109 28 N HN 0.255 nan 8.380 nan 0.000 0.453 29 I N 1.894 122.454 120.570 -0.017 0.000 2.321 29 I HA 0.359 4.528 4.170 -0.002 0.000 0.291 29 I C 0.036 176.035 176.117 -0.196 0.000 0.998 29 I CA -0.545 60.723 61.300 -0.052 0.000 1.227 29 I CB 0.717 38.654 38.000 -0.103 0.000 1.368 29 I HN 0.507 nan 8.210 nan 0.000 0.466 30 A N 7.240 129.914 122.820 -0.244 0.000 2.317 30 A HA 0.766 5.085 4.320 -0.002 0.000 0.327 30 A C -0.472 176.819 177.584 -0.487 0.000 1.178 30 A CA -0.491 51.203 52.037 -0.571 0.000 0.817 30 A CB 1.429 19.823 19.000 -1.011 0.000 1.189 30 A HN 0.560 nan 8.150 nan 0.000 0.489 31 V N -0.045 119.508 119.914 -0.602 0.000 2.638 31 V HA 0.649 4.768 4.120 -0.002 0.000 0.306 31 V C -1.056 174.804 176.094 -0.390 0.000 1.052 31 V CA -1.010 61.075 62.300 -0.358 0.000 0.885 31 V CB 0.770 32.446 31.823 -0.245 0.000 0.999 31 V HN 0.698 nan 8.190 nan 0.000 0.424 32 Y N 3.343 123.524 120.300 -0.197 0.000 2.411 32 Y HA 0.505 5.054 4.550 -0.002 0.000 0.333 32 Y C -0.113 175.674 175.900 -0.189 0.000 1.186 32 Y CA 0.584 58.595 58.100 -0.149 0.000 1.381 32 Y CB 1.281 39.728 38.460 -0.022 0.000 1.273 32 Y HN 0.936 nan 8.280 nan 0.000 0.546 33 W N 2.617 123.788 121.300 -0.215 0.000 3.129 33 W HA 0.562 5.221 4.660 -0.002 0.000 0.333 33 W C 0.011 176.436 176.519 -0.158 0.000 1.141 33 W CA -0.125 57.080 57.345 -0.233 0.000 1.224 33 W CB 1.813 31.179 29.460 -0.156 0.000 1.393 33 W HN 0.652 nan 8.180 nan 0.000 0.499 34 G N 2.467 110.639 108.800 -1.047 0.000 3.345 34 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.199 34 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.199 34 G C 0.642 175.221 174.900 -0.534 0.000 1.057 34 G CA 0.008 44.547 45.100 -0.935 0.000 0.865 34 G HN 0.398 nan 8.290 nan 0.000 0.449 35 Q N 0.658 120.212 119.800 -0.410 0.000 2.403 35 Q HA 0.155 4.494 4.340 -0.002 0.000 0.203 35 Q C 0.984 176.874 176.000 -0.183 0.000 0.932 35 Q CA 0.466 56.167 55.803 -0.170 0.000 0.945 35 Q CB 0.051 28.844 28.738 0.091 0.000 1.045 35 Q HN 0.619 nan 8.270 nan 0.000 0.511 36 N N 0.506 119.009 118.700 -0.327 0.000 2.725 36 N HA -0.197 4.542 4.740 -0.002 0.000 0.251 36 N C 0.688 176.109 175.510 -0.149 0.000 1.031 36 N CA 0.832 53.745 53.050 -0.227 0.000 0.720 36 N CB -1.197 37.201 38.487 -0.148 0.000 0.930 36 N HN 0.158 nan 8.380 nan 0.000 0.543 37 S N -0.849 114.726 115.700 -0.208 0.000 2.383 37 S HA -0.056 4.413 4.470 -0.002 0.000 0.229 37 S C 1.754 176.310 174.600 -0.073 0.000 1.030 37 S CA 1.631 59.770 58.200 -0.102 0.000 1.002 37 S CB -0.189 62.902 63.200 -0.182 0.000 0.829 37 S HN 0.659 nan 8.310 nan 0.000 0.467 38 A N -0.536 122.223 122.820 -0.101 0.000 2.169 38 A HA 0.470 4.789 4.320 -0.002 0.000 0.212 38 A C 1.948 179.511 177.584 -0.035 0.000 1.153 38 A CA 1.214 53.214 52.037 -0.062 0.000 0.756 38 A CB -1.067 17.903 19.000 -0.051 0.000 0.813 38 A HN 1.326 nan 8.150 nan 0.000 0.471 39 G N -0.925 107.853 108.800 -0.038 0.000 2.396 39 G HA2 -0.363 3.595 3.960 -0.002 0.000 0.242 39 G HA3 -0.363 3.595 3.960 -0.002 0.000 0.242 39 G C 1.095 175.989 174.900 -0.010 0.000 1.069 39 G CA 1.402 46.490 45.100 -0.021 0.000 0.633 39 G HN 1.406 nan 8.290 nan 0.000 0.517 40 T N -0.856 113.700 114.554 0.003 0.000 3.273 40 T HA 0.512 4.861 4.350 -0.002 0.000 0.254 40 T C 0.681 175.422 174.700 0.069 0.000 1.002 40 T CA 0.838 62.956 62.100 0.030 0.000 0.913 40 T CB 0.539 69.430 68.868 0.038 0.000 1.056 40 T HN 0.696 nan 8.240 nan 0.000 0.576 41 Q N 1.438 121.267 119.800 0.048 0.000 2.263 41 Q HA 0.058 4.396 4.340 -0.002 0.000 0.289 41 Q C -0.231 175.882 176.000 0.188 0.000 1.061 41 Q CA 0.532 56.407 55.803 0.120 0.000 0.927 41 Q CB 0.447 29.142 28.738 -0.072 0.000 1.154 41 Q HN 0.584 nan 8.270 nan 0.000 0.378 42 E N 1.410 121.794 120.200 0.306 0.000 2.302 42 E HA 0.227 4.576 4.350 -0.002 0.000 0.255 42 E C -0.287 176.466 176.600 0.254 0.000 1.099 42 E CA -0.488 55.965 56.400 0.088 0.000 0.929 42 E CB 0.943 30.500 29.700 -0.239 0.000 1.203 42 E HN 0.802 nan 8.360 nan 0.000 0.459 43 S N 0.329 116.046 115.700 0.028 0.000 2.566 43 S HA -0.074 4.395 4.470 -0.002 0.000 0.280 43 S C 1.091 175.535 174.600 -0.259 0.000 1.343 43 S CA -0.490 57.718 58.200 0.013 0.000 1.036 43 S CB 0.579 63.699 63.200 -0.133 0.000 0.866 43 S HN 0.572 nan 8.310 nan 0.000 0.526 44 L N 2.702 123.466 121.223 -0.766 0.000 2.013 44 L HA -0.069 4.270 4.340 -0.002 0.000 0.212 44 L C 2.634 179.008 176.870 -0.827 0.000 1.073 44 L CA 2.660 56.660 54.840 -1.400 0.000 0.753 44 L CB -1.587 39.445 42.059 -1.712 0.000 0.890 44 L HN 0.960 nan 8.230 nan 0.000 0.432 45 A N -1.855 120.591 122.820 -0.623 0.000 1.978 45 A HA -0.211 4.108 4.320 -0.002 0.000 0.220 45 A C 2.240 179.552 177.584 -0.453 0.000 1.170 45 A CA 2.185 53.923 52.037 -0.499 0.000 0.636 45 A CB -1.221 17.559 19.000 -0.366 0.000 0.810 45 A HN 0.566 nan 8.150 nan 0.000 0.448 46 T N -0.926 113.334 114.554 -0.491 0.000 2.699 46 T HA -0.196 4.153 4.350 -0.002 0.000 0.268 46 T C 1.644 175.968 174.700 -0.627 0.000 1.036 46 T CA 2.052 63.822 62.100 -0.550 0.000 1.147 46 T CB -0.462 68.003 68.868 -0.672 0.000 0.862 46 T HN 0.633 nan 8.240 nan 0.000 0.446 47 Y N 0.289 120.314 120.300 -0.458 0.000 2.337 47 Y HA 0.030 4.579 4.550 -0.002 0.000 0.293 47 Y C 2.838 178.588 175.900 -0.250 0.000 1.123 47 Y CA -0.419 57.372 58.100 -0.514 0.000 1.201 47 Y CB -0.988 37.154 38.460 -0.530 0.000 1.011 47 Y HN 0.246 nan 8.280 nan 0.000 0.545 48 c N 0.083 118.446 118.600 -0.395 0.000 2.419 48 c HA -0.159 4.410 4.570 -0.002 0.000 0.281 48 c C 2.139 176.138 174.090 -0.152 0.000 1.336 48 c CA 0.998 57.086 56.329 -0.402 0.000 1.770 48 c CB -0.956 41.151 42.510 -0.672 0.000 1.929 48 c HN 0.533 nan 8.230 nan 0.000 0.509 49 E N 1.104 121.200 120.200 -0.172 0.000 2.502 49 E HA -0.020 4.329 4.350 -0.002 0.000 0.194 49 E C 0.921 177.506 176.600 -0.025 0.000 1.062 49 E CA 0.082 56.417 56.400 -0.109 0.000 0.867 49 E CB 0.090 29.701 29.700 -0.148 0.000 0.888 49 E HN 0.726 nan 8.360 nan 0.000 0.510 50 S N -0.560 115.173 115.700 0.054 0.000 2.632 50 S HA 0.151 4.619 4.470 -0.002 0.000 0.271 50 S C 0.981 175.674 174.600 0.155 0.000 1.260 50 S CA -0.631 57.670 58.200 0.168 0.000 1.010 50 S CB 1.859 65.313 63.200 0.424 0.000 0.965 50 S HN -0.007 nan 8.310 nan 0.000 0.534 51 S N 0.041 115.813 115.700 0.119 0.000 2.603 51 S HA 0.005 4.474 4.470 -0.002 0.000 0.220 51 S C 0.527 175.176 174.600 0.082 0.000 0.967 51 S CA 0.343 58.590 58.200 0.078 0.000 0.920 51 S CB -0.600 62.624 63.200 0.041 0.000 0.773 51 S HN 0.706 nan 8.310 nan 0.000 0.529 52 D N 1.172 121.654 120.400 0.136 0.000 2.354 52 D HA 0.320 4.959 4.640 -0.002 0.000 0.209 52 D C 0.519 176.831 176.300 0.020 0.000 1.015 52 D CA 0.404 54.426 54.000 0.037 0.000 0.867 52 D CB 0.657 41.405 40.800 -0.087 0.000 0.933 52 D HN 0.456 nan 8.370 nan 0.000 0.520 53 A N 0.246 123.138 122.820 0.120 0.000 2.475 53 A HA 0.468 4.787 4.320 -0.002 0.000 0.301 53 A C -0.236 177.310 177.584 -0.064 0.000 1.059 53 A CA -0.647 51.353 52.037 -0.061 0.000 0.710 53 A CB 1.868 20.756 19.000 -0.187 0.000 1.288 53 A HN -0.231 nan 8.150 nan 0.000 0.408 54 D N 0.278 120.547 120.400 -0.218 0.000 2.531 54 D HA 0.215 4.854 4.640 -0.002 0.000 0.263 54 D C -0.039 176.166 176.300 -0.157 0.000 1.057 54 D CA 0.961 54.901 54.000 -0.100 0.000 0.909 54 D CB 0.651 41.395 40.800 -0.094 0.000 1.236 54 D HN 0.506 nan 8.370 nan 0.000 0.494 55 I N 0.873 121.184 120.570 -0.433 0.000 2.465 55 I HA 0.305 4.474 4.170 -0.002 0.000 0.291 55 I C -1.237 174.451 176.117 -0.715 0.000 1.014 55 I CA -0.734 60.312 61.300 -0.424 0.000 1.093 55 I CB 1.885 39.582 38.000 -0.504 0.000 1.267 55 I HN -0.317 nan 8.210 nan 0.000 0.431 56 F N 6.113 125.877 119.950 -0.309 0.000 2.493 56 F HA 0.460 4.986 4.527 -0.002 0.000 0.329 56 F C -0.622 174.977 175.800 -0.336 0.000 1.126 56 F CA -0.791 57.021 58.000 -0.314 0.000 0.937 56 F CB 1.567 40.396 39.000 -0.284 0.000 1.146 56 F HN 0.058 nan 8.300 nan 0.000 0.442 57 L N 5.215 126.235 121.223 -0.339 0.000 2.276 57 L HA 0.394 4.733 4.340 -0.002 0.000 0.286 57 L C -0.234 176.582 176.870 -0.090 0.000 1.024 57 L CA -0.554 54.073 54.840 -0.354 0.000 0.826 57 L CB 0.903 42.375 42.059 -0.978 0.000 1.211 57 L HN 0.546 nan 8.230 nan 0.000 0.422 58 L N 3.158 124.415 121.223 0.057 0.000 2.369 58 L HA 0.233 4.572 4.340 -0.002 0.000 0.279 58 L C 0.366 177.430 176.870 0.323 0.000 1.108 58 L CA 0.114 55.094 54.840 0.234 0.000 0.852 58 L CB 0.427 42.585 42.059 0.166 0.000 1.169 58 L HN 0.608 nan 8.230 nan 0.000 0.452 59 S N 4.270 120.077 115.700 0.177 0.000 2.594 59 S HA 0.722 5.191 4.470 -0.002 0.000 0.322 59 S C -0.751 173.694 174.600 -0.258 0.000 1.085 59 S CA -0.456 57.375 58.200 -0.615 0.000 1.116 59 S CB 0.414 62.934 63.200 -1.133 0.000 0.979 59 S HN 0.285 nan 8.310 nan 0.000 0.465 60 F N 0.784 120.772 119.950 0.064 0.000 2.668 60 F HA 0.420 4.946 4.527 -0.002 0.000 0.309 60 F C -0.613 175.163 175.800 -0.041 0.000 1.117 60 F CA -1.189 56.885 58.000 0.125 0.000 0.951 60 F CB 1.114 40.201 39.000 0.145 0.000 1.323 60 F HN 0.319 nan 8.300 nan 0.000 0.451 61 L N 3.640 125.068 121.223 0.342 0.000 2.454 61 L HA 0.268 4.607 4.340 -0.002 0.000 0.284 61 L C 0.837 177.923 176.870 0.359 0.000 1.139 61 L CA 0.092 55.105 54.840 0.288 0.000 0.911 61 L CB -0.411 41.802 42.059 0.257 0.000 1.262 61 L HN 0.613 nan 8.230 nan 0.000 0.453 62 N N 3.125 121.994 118.700 0.281 0.000 2.280 62 N HA 0.006 4.745 4.740 -0.002 0.000 0.192 62 N C -0.080 175.567 175.510 0.227 0.000 1.109 62 N CA 0.006 53.197 53.050 0.236 0.000 0.855 62 N CB 0.298 38.904 38.487 0.199 0.000 0.974 62 N HN 0.722 nan 8.380 nan 0.000 0.482 63 Q N 0.053 120.002 119.800 0.249 0.000 2.285 63 Q HA 0.493 4.832 4.340 -0.002 0.000 0.269 63 Q C -1.890 174.250 176.000 0.234 0.000 1.030 63 Q CA -0.794 55.079 55.803 0.117 0.000 0.788 63 Q CB 1.416 30.213 28.738 0.098 0.000 1.266 63 Q HN 0.191 nan 8.270 nan 0.000 0.438 64 F N 1.347 121.288 119.950 -0.014 0.000 2.769 64 F HA 0.490 5.016 4.527 -0.001 0.000 0.313 64 F C -2.585 172.972 175.800 -0.404 0.000 1.146 64 F CA -1.587 56.283 58.000 -0.217 0.000 0.934 64 F CB 0.368 39.146 39.000 -0.370 0.000 1.283 64 F HN 0.265 nan 8.300 nan 0.000 0.443 65 P HA -0.027 nan 4.420 nan 0.000 0.221 65 P C 0.289 177.682 177.300 0.156 0.000 1.150 65 P CA 1.069 64.046 63.100 -0.204 0.000 0.800 65 P CB -0.177 31.505 31.700 -0.030 0.000 0.787 66 T N 2.614 117.224 114.554 0.093 0.000 2.761 66 T HA 0.162 4.511 4.350 -0.002 0.000 0.287 66 T C 0.611 175.423 174.700 0.186 0.000 0.931 66 T CA 0.001 62.180 62.100 0.131 0.000 1.164 66 T CB -0.351 68.556 68.868 0.064 0.000 0.876 66 T HN -0.045 nan 8.240 nan 0.000 0.534 67 L N 3.218 124.593 121.223 0.253 0.000 2.453 67 L HA 0.494 4.833 4.340 -0.002 0.000 0.272 67 L C 1.051 178.064 176.870 0.238 0.000 1.182 67 L CA -0.085 54.946 54.840 0.318 0.000 0.858 67 L CB 0.271 42.524 42.059 0.324 0.000 1.120 67 L HN 0.746 nan 8.230 nan 0.000 0.474 68 G N 4.078 113.035 108.800 0.262 0.000 2.753 68 G HA2 0.609 4.568 3.960 -0.002 0.000 0.295 68 G HA3 0.609 4.568 3.960 -0.002 0.000 0.295 68 G C -1.352 173.661 174.900 0.187 0.000 1.437 68 G CA -0.534 44.681 45.100 0.191 0.000 1.094 68 G HN 0.358 nan 8.290 nan 0.000 0.540 69 L N 1.705 123.002 121.223 0.123 0.000 2.322 69 L HA 0.669 5.007 4.340 -0.002 0.000 0.269 69 L C -0.368 176.407 176.870 -0.159 0.000 1.012 69 L CA -1.199 53.619 54.840 -0.037 0.000 0.815 69 L CB 2.487 44.547 42.059 0.002 0.000 1.295 69 L HN 0.500 nan 8.230 nan 0.000 0.438 70 N N 1.187 119.632 118.700 -0.424 0.000 2.478 70 N HA 0.305 5.044 4.740 -0.002 0.000 0.291 70 N C -1.504 173.667 175.510 -0.565 0.000 1.090 70 N CA -0.326 52.544 53.050 -0.300 0.000 0.911 70 N CB 1.421 39.875 38.487 -0.055 0.000 1.546 70 N HN 0.358 nan 8.380 nan 0.000 0.500 71 F N 2.770 122.765 119.950 0.076 0.000 2.818 71 F HA 0.497 5.023 4.527 -0.002 0.000 0.369 71 F C 1.306 177.027 175.800 -0.131 0.000 1.327 71 F CA 0.228 58.191 58.000 -0.062 0.000 1.211 71 F CB -0.171 38.836 39.000 0.012 0.000 1.036 71 F HN 0.731 nan 8.300 nan 0.000 0.510 72 A N 1.819 124.654 122.820 0.025 0.000 5.395 72 A HA -0.460 3.859 4.320 -0.002 0.000 0.332 72 A C 1.738 179.340 177.584 0.031 0.000 1.754 72 A CA 2.231 54.269 52.037 0.002 0.000 0.716 72 A CB -1.506 17.459 19.000 -0.059 0.000 1.411 72 A HN 0.662 nan 8.150 nan 0.000 0.398 73 N N 0.744 119.448 118.700 0.007 0.000 2.521 73 N HA 0.393 5.132 4.740 -0.002 0.000 0.188 73 N C 1.027 176.575 175.510 0.063 0.000 1.146 73 N CA 1.860 54.929 53.050 0.032 0.000 0.893 73 N CB -0.400 38.097 38.487 0.017 0.000 0.975 73 N HN 1.236 nan 8.380 nan 0.000 0.451 74 A N -1.063 121.807 122.820 0.082 0.000 2.208 74 A HA 0.245 4.564 4.320 -0.002 0.000 0.209 74 A C 0.492 178.202 177.584 0.210 0.000 1.161 74 A CA 0.131 52.262 52.037 0.157 0.000 0.782 74 A CB -0.384 18.725 19.000 0.181 0.000 0.816 74 A HN 0.469 nan 8.150 nan 0.000 0.477 75 c N -0.408 118.325 118.600 0.221 0.000 2.817 75 c HA 0.561 5.130 4.570 -0.002 0.000 0.385 75 c C 1.035 175.225 174.090 0.166 0.000 1.050 75 c CA 0.058 56.523 56.329 0.227 0.000 1.245 75 c CB 0.750 43.498 42.510 0.396 0.000 1.706 75 c HN 0.513 nan 8.230 nan 0.000 0.488 76 S N 2.200 117.962 115.700 0.103 0.000 2.593 76 S HA 0.195 4.664 4.470 -0.002 0.000 0.235 76 S C 0.059 174.693 174.600 0.056 0.000 1.059 76 S CA 0.202 58.448 58.200 0.076 0.000 0.953 76 S CB -0.183 63.049 63.200 0.053 0.000 0.897 76 S HN 0.789 nan 8.310 nan 0.000 0.507 77 D N 2.835 123.255 120.400 0.032 0.000 2.357 77 D HA 0.513 5.151 4.640 -0.002 0.000 0.242 77 D C 0.109 176.422 176.300 0.022 0.000 1.153 77 D CA 0.696 54.696 54.000 0.000 0.000 0.918 77 D CB 1.450 42.209 40.800 -0.068 0.000 1.181 77 D HN 0.468 nan 8.370 nan 0.000 0.435 78 T N -1.091 113.470 114.554 0.012 0.000 2.883 78 T HA 0.543 4.891 4.350 -0.002 0.000 0.296 78 T C -0.057 174.615 174.700 -0.047 0.000 1.117 78 T CA -0.829 61.292 62.100 0.035 0.000 1.006 78 T CB 0.248 69.174 68.868 0.097 0.000 1.191 78 T HN 0.163 nan 8.240 nan 0.000 0.508 79 F N 1.045 121.055 119.950 0.101 0.000 2.480 79 F HA 0.305 4.831 4.527 -0.002 0.000 0.319 79 F C 2.417 178.239 175.800 0.037 0.000 1.230 79 F CA 0.015 58.033 58.000 0.030 0.000 1.285 79 F CB 0.132 39.110 39.000 -0.036 0.000 1.208 79 F HN 0.699 nan 8.300 nan 0.000 0.579 80 S N -0.056 115.786 115.700 0.237 0.000 2.383 80 S HA -0.206 4.263 4.470 -0.002 0.000 0.229 80 S C 1.315 175.985 174.600 0.118 0.000 1.030 80 S CA 1.529 59.810 58.200 0.135 0.000 1.002 80 S CB -0.533 62.729 63.200 0.103 0.000 0.829 80 S HN 0.747 nan 8.310 nan 0.000 0.467 81 D N 0.190 120.668 120.400 0.130 0.000 2.352 81 D HA 0.198 4.837 4.640 -0.002 0.000 0.232 81 D C 1.237 177.602 176.300 0.108 0.000 1.055 81 D CA 0.752 54.808 54.000 0.092 0.000 0.891 81 D CB -0.736 40.098 40.800 0.057 0.000 0.897 81 D HN 0.400 nan 8.370 nan 0.000 0.529 82 G N -0.267 108.615 108.800 0.138 0.000 2.225 82 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.254 82 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.254 82 G C 0.038 175.037 174.900 0.164 0.000 0.988 82 G CA 0.154 45.332 45.100 0.130 0.000 0.625 82 G HN 0.507 nan 8.290 nan 0.000 0.527 83 L N 1.737 123.091 121.223 0.219 0.000 2.455 83 L HA 0.613 4.952 4.340 -0.002 0.000 0.272 83 L C 0.744 177.810 176.870 0.327 0.000 1.174 83 L CA -0.717 54.278 54.840 0.258 0.000 0.869 83 L CB 0.342 42.546 42.059 0.242 0.000 1.130 83 L HN 0.144 nan 8.230 nan 0.000 0.474 84 L N 5.863 127.241 121.223 0.259 0.000 2.514 84 L HA 0.060 4.399 4.340 -0.002 0.000 0.280 84 L C 0.104 177.140 176.870 0.278 0.000 1.223 84 L CA 0.825 55.809 54.840 0.241 0.000 0.864 84 L CB -0.374 41.838 42.059 0.254 0.000 1.118 84 L HN 0.674 nan 8.230 nan 0.000 0.494 85 H N 3.060 122.117 119.070 -0.023 0.000 2.906 85 H HA 0.365 4.920 4.556 -0.002 0.000 0.324 85 H C -1.305 174.010 175.328 -0.021 0.000 0.973 85 H CA -0.778 55.145 56.048 -0.208 0.000 1.321 85 H CB 1.023 30.271 29.762 -0.856 0.000 1.535 85 H HN 0.650 nan 8.280 nan 0.000 0.518 86 c N 5.318 124.000 118.600 0.137 0.000 2.621 86 c HA 0.083 4.652 4.570 -0.002 0.000 0.272 86 c C 1.897 176.052 174.090 0.108 0.000 1.119 86 c CA -0.309 56.122 56.329 0.171 0.000 1.593 86 c CB -0.771 42.013 42.510 0.457 0.000 1.749 86 c HN 0.952 nan 8.230 nan 0.000 0.420 87 T N -0.873 113.615 114.554 -0.110 0.000 2.821 87 T HA -0.212 4.136 4.350 -0.002 0.000 0.267 87 T C 1.710 176.390 174.700 -0.033 0.000 1.046 87 T CA 1.525 63.581 62.100 -0.073 0.000 1.139 87 T CB -0.045 68.731 68.868 -0.153 0.000 0.871 87 T HN 0.506 nan 8.240 nan 0.000 0.454 88 Q N 1.307 121.084 119.800 -0.039 0.000 2.050 88 Q HA 0.046 4.384 4.340 -0.002 0.000 0.202 88 Q C 2.149 178.090 176.000 -0.098 0.000 0.980 88 Q CA 1.640 57.408 55.803 -0.058 0.000 0.840 88 Q CB -0.755 27.959 28.738 -0.040 0.000 0.898 88 Q HN 0.719 nan 8.270 nan 0.000 0.424 89 I N 0.053 120.583 120.570 -0.067 0.000 2.226 89 I HA -0.302 3.866 4.170 -0.002 0.000 0.245 89 I C 2.216 178.164 176.117 -0.283 0.000 1.100 89 I CA 0.953 62.119 61.300 -0.223 0.000 1.374 89 I CB -0.595 37.281 38.000 -0.207 0.000 1.057 89 I HN 0.278 nan 8.210 nan 0.000 0.413 90 A N 0.757 123.533 122.820 -0.074 0.000 1.892 90 A HA -0.274 4.045 4.320 -0.002 0.000 0.218 90 A C 2.214 179.733 177.584 -0.109 0.000 1.188 90 A CA 2.078 54.095 52.037 -0.034 0.000 0.631 90 A CB -0.711 18.381 19.000 0.154 0.000 0.822 90 A HN 0.473 nan 8.150 nan 0.000 0.447 91 E N -0.401 119.739 120.200 -0.101 0.000 2.077 91 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 91 E C 1.592 178.080 176.600 -0.186 0.000 0.989 91 E CA 1.241 57.570 56.400 -0.118 0.000 0.800 91 E CB -0.237 29.402 29.700 -0.101 0.000 0.746 91 E HN 0.558 nan 8.360 nan 0.000 0.452 92 D N 0.610 120.858 120.400 -0.252 0.000 2.144 92 D HA -0.117 4.521 4.640 -0.002 0.000 0.200 92 D C 1.915 177.978 176.300 -0.396 0.000 0.978 92 D CA 0.724 54.514 54.000 -0.349 0.000 0.833 92 D CB -0.185 40.346 40.800 -0.448 0.000 0.961 92 D HN 0.165 nan 8.370 nan 0.000 0.470 93 I N 1.134 121.463 120.570 -0.401 0.000 2.151 93 I HA -0.280 3.889 4.170 -0.002 0.000 0.243 93 I C 2.217 178.175 176.117 -0.264 0.000 1.080 93 I CA 1.322 62.398 61.300 -0.373 0.000 1.339 93 I CB -0.227 37.550 38.000 -0.372 0.000 1.039 93 I HN 0.042 nan 8.210 nan 0.000 0.409 94 E N 0.089 120.168 120.200 -0.202 0.000 2.072 94 E HA -0.170 4.179 4.350 -0.002 0.000 0.191 94 E C 2.169 178.674 176.600 -0.160 0.000 0.985 94 E CA 1.791 58.103 56.400 -0.148 0.000 0.801 94 E CB -0.187 29.451 29.700 -0.104 0.000 0.750 94 E HN 0.491 nan 8.360 nan 0.000 0.452 95 T N 0.843 115.283 114.554 -0.191 0.000 2.708 95 T HA -0.181 4.168 4.350 -0.002 0.000 0.266 95 T C 2.157 176.726 174.700 -0.218 0.000 1.037 95 T CA 1.132 63.117 62.100 -0.191 0.000 1.146 95 T CB -0.461 68.280 68.868 -0.211 0.000 0.865 95 T HN 0.283 nan 8.240 nan 0.000 0.435 96 c N 1.370 119.793 118.600 -0.295 0.000 2.413 96 c HA -0.100 4.469 4.570 -0.002 0.000 0.276 96 c C 2.941 176.900 174.090 -0.218 0.000 1.248 96 c CA 0.696 56.824 56.329 -0.337 0.000 1.742 96 c CB -1.170 41.043 42.510 -0.496 0.000 2.017 96 c HN 0.616 nan 8.230 nan 0.000 0.481 97 Q N 0.893 120.581 119.800 -0.186 0.000 2.123 97 Q HA -0.133 4.205 4.340 -0.002 0.000 0.199 97 Q C 2.405 178.347 176.000 -0.097 0.000 0.966 97 Q CA 1.828 57.556 55.803 -0.126 0.000 0.845 97 Q CB -0.267 28.402 28.738 -0.116 0.000 0.907 97 Q HN 0.860 nan 8.270 nan 0.000 0.439 98 S N 0.763 116.402 115.700 -0.103 0.000 2.400 98 S HA -0.116 4.353 4.470 -0.002 0.000 0.232 98 S C 1.725 176.282 174.600 -0.072 0.000 1.025 98 S CA 0.900 59.052 58.200 -0.079 0.000 0.993 98 S CB -0.331 62.820 63.200 -0.080 0.000 0.808 98 S HN 0.326 nan 8.310 nan 0.000 0.478 99 L N 1.041 122.211 121.223 -0.089 0.000 2.612 99 L HA 0.330 4.668 4.340 -0.002 0.000 0.230 99 L C 1.838 178.679 176.870 -0.048 0.000 1.140 99 L CA 0.338 55.135 54.840 -0.071 0.000 0.896 99 L CB -0.550 41.454 42.059 -0.092 0.000 1.065 99 L HN 0.638 nan 8.230 nan 0.000 0.447 100 G N -0.592 108.180 108.800 -0.047 0.000 2.175 100 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.244 100 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.244 100 G C 0.238 175.129 174.900 -0.016 0.000 0.982 100 G CA -0.326 44.759 45.100 -0.025 0.000 0.641 100 G HN 0.173 nan 8.290 nan 0.000 0.527 101 K N 0.442 120.828 120.400 -0.024 0.000 2.154 101 K HA 0.546 4.865 4.320 -0.002 0.000 0.264 101 K C 0.231 176.824 176.600 -0.011 0.000 1.008 101 K CA -0.290 56.013 56.287 0.027 0.000 0.937 101 K CB 0.853 33.391 32.500 0.063 0.000 1.002 101 K HN 0.068 nan 8.250 nan 0.000 0.469 102 K N 1.310 121.714 120.400 0.005 0.000 2.185 102 K HA 0.389 4.708 4.320 -0.002 0.000 0.269 102 K C -0.617 175.980 176.600 -0.005 0.000 0.987 102 K CA -0.835 55.425 56.287 -0.044 0.000 0.865 102 K CB 1.600 34.006 32.500 -0.157 0.000 1.090 102 K HN 0.228 nan 8.250 nan 0.000 0.450 103 V N 4.809 124.694 119.914 -0.049 0.000 2.409 103 V HA 0.304 4.422 4.120 -0.002 0.000 0.290 103 V C -0.660 175.386 176.094 -0.081 0.000 1.017 103 V CA -0.929 61.327 62.300 -0.074 0.000 0.841 103 V CB 1.259 32.970 31.823 -0.188 0.000 1.003 103 V HN 0.489 nan 8.190 nan 0.000 0.426 104 L N 4.806 125.994 121.223 -0.059 0.000 2.331 104 L HA 0.591 4.930 4.340 -0.002 0.000 0.275 104 L C -0.337 176.507 176.870 -0.043 0.000 1.022 104 L CA -0.506 54.298 54.840 -0.061 0.000 0.812 104 L CB 1.572 43.651 42.059 0.033 0.000 1.257 104 L HN 0.538 nan 8.230 nan 0.000 0.435 105 L N 1.425 122.609 121.223 -0.065 0.000 2.290 105 L HA 0.456 4.794 4.340 -0.002 0.000 0.284 105 L C 0.207 177.186 176.870 0.181 0.000 1.078 105 L CA 0.552 55.448 54.840 0.095 0.000 0.815 105 L CB 1.174 43.272 42.059 0.065 0.000 1.162 105 L HN 0.606 nan 8.230 nan 0.000 0.435 106 S N 4.855 120.714 115.700 0.264 0.000 2.475 106 S HA 0.599 5.068 4.470 -0.002 0.000 0.281 106 S C -0.435 174.426 174.600 0.435 0.000 1.198 106 S CA -0.613 57.811 58.200 0.373 0.000 1.063 106 S CB 0.184 63.740 63.200 0.593 0.000 0.972 106 S HN 0.514 nan 8.310 nan 0.000 0.486 107 L N 5.212 126.553 121.223 0.197 0.000 2.292 107 L HA 0.753 5.091 4.340 -0.002 0.000 0.284 107 L C 1.104 177.982 176.870 0.013 0.000 1.065 107 L CA 1.152 56.051 54.840 0.099 0.000 0.806 107 L CB 0.932 42.894 42.059 -0.161 0.000 1.175 107 L HN 1.010 nan 8.230 nan 0.000 0.431 108 G N 1.453 110.158 108.800 -0.159 0.000 2.390 108 G HA2 0.443 4.402 3.960 -0.002 0.000 0.202 108 G HA3 0.443 4.402 3.960 -0.002 0.000 0.202 108 G C 0.029 174.502 174.900 -0.711 0.000 1.210 108 G CA -0.251 44.435 45.100 -0.691 0.000 1.271 108 G HN 1.485 nan 8.290 nan 0.000 0.543 109 G N -1.420 106.868 108.800 -0.854 0.000 2.728 109 G HA2 0.380 4.339 3.960 -0.002 0.000 0.294 109 G HA3 0.380 4.339 3.960 -0.002 0.000 0.294 109 G C 1.051 175.842 174.900 -0.183 0.000 1.342 109 G CA 1.285 45.873 45.100 -0.854 0.000 0.866 109 G HN 2.382 nan 8.290 nan 0.000 0.534 110 A N -0.350 122.400 122.820 -0.116 0.000 2.239 110 A HA 0.341 4.659 4.320 -0.002 0.000 0.209 110 A C 2.604 180.168 177.584 -0.033 0.000 1.171 110 A CA 2.324 54.329 52.037 -0.052 0.000 0.768 110 A CB -0.737 18.247 19.000 -0.025 0.000 0.790 110 A HN 2.302 nan 8.150 nan 0.000 0.478 111 S N -0.797 114.909 115.700 0.010 0.000 2.382 111 S HA 0.123 4.592 4.470 -0.002 0.000 0.228 111 S C 1.844 176.347 174.600 -0.162 0.000 1.027 111 S CA 1.350 59.537 58.200 -0.022 0.000 0.991 111 S CB -1.051 62.177 63.200 0.046 0.000 0.823 111 S HN 1.824 nan 8.310 nan 0.000 0.469 112 G N 1.339 109.950 108.800 -0.315 0.000 2.200 112 G HA2 -0.341 3.617 3.960 -0.002 0.000 0.268 112 G HA3 -0.341 3.617 3.960 -0.002 0.000 0.268 112 G C 0.541 174.930 174.900 -0.852 0.000 0.986 112 G CA 0.809 45.424 45.100 -0.808 0.000 0.677 112 G HN 1.566 nan 8.290 nan 0.000 0.532 113 S N -0.186 115.221 115.700 -0.488 0.000 3.544 113 S HA 0.549 5.018 4.470 -0.002 0.000 0.227 113 S C 0.064 174.452 174.600 -0.353 0.000 1.387 113 S CA 0.229 58.240 58.200 -0.314 0.000 1.182 113 S CB -0.831 62.291 63.200 -0.129 0.000 1.243 113 S HN 1.492 nan 8.310 nan 0.000 0.467 114 Y N -2.198 117.793 120.300 -0.514 0.000 2.592 114 Y HA 0.819 5.368 4.550 -0.001 0.000 0.334 114 Y C -1.308 174.192 175.900 -0.666 0.000 1.136 114 Y CA -1.868 55.683 58.100 -0.915 0.000 1.042 114 Y CB 0.965 38.329 38.460 -1.828 0.000 1.325 114 Y HN 0.174 nan 8.280 nan 0.000 0.457 115 L N 2.360 123.242 121.223 -0.568 0.000 3.077 115 L HA 0.568 4.906 4.340 -0.002 0.000 0.254 115 L C -2.351 174.228 176.870 -0.485 0.000 0.959 115 L CA -0.597 54.020 54.840 -0.372 0.000 1.030 115 L CB 1.533 43.449 42.059 -0.239 0.000 1.679 115 L HN 0.632 nan 8.230 nan 0.000 0.468 116 F N 1.923 121.823 119.950 -0.083 0.000 2.421 116 F HA 0.460 4.986 4.527 -0.002 0.000 0.337 116 F C 1.429 177.181 175.800 -0.080 0.000 1.105 116 F CA 0.220 58.156 58.000 -0.108 0.000 1.049 116 F CB 2.023 40.915 39.000 -0.180 0.000 1.139 116 F HN 0.576 nan 8.300 nan 0.000 0.479 117 S N -0.170 115.611 115.700 0.135 0.000 2.446 117 S HA 0.088 4.557 4.470 -0.002 0.000 0.225 117 S C -0.198 174.431 174.600 0.048 0.000 1.016 117 S CA 0.804 59.039 58.200 0.059 0.000 0.943 117 S CB -0.600 62.622 63.200 0.036 0.000 0.786 117 S HN 0.752 nan 8.310 nan 0.000 0.508 118 D N -1.455 118.975 120.400 0.049 0.000 2.725 118 D HA 0.325 4.964 4.640 -0.002 0.000 0.292 118 D C -0.713 175.546 176.300 -0.068 0.000 1.288 118 D CA -0.658 53.339 54.000 -0.005 0.000 0.784 118 D CB -0.073 40.722 40.800 -0.009 0.000 1.308 118 D HN -0.239 nan 8.370 nan 0.000 0.429 119 D N -0.320 120.025 120.400 -0.091 0.000 2.144 119 D HA -0.098 4.541 4.640 -0.002 0.000 0.199 119 D C 1.690 177.902 176.300 -0.148 0.000 0.984 119 D CA 1.477 55.390 54.000 -0.145 0.000 0.834 119 D CB -0.210 40.526 40.800 -0.106 0.000 0.955 119 D HN 0.310 nan 8.370 nan 0.000 0.465 120 S N 0.222 115.868 115.700 -0.090 0.000 2.359 120 S HA -0.226 4.243 4.470 -0.002 0.000 0.224 120 S C 1.886 176.448 174.600 -0.063 0.000 1.035 120 S CA 1.176 59.336 58.200 -0.068 0.000 1.018 120 S CB -0.259 62.919 63.200 -0.037 0.000 0.876 120 S HN 0.341 nan 8.310 nan 0.000 0.448 121 Q N 0.592 120.366 119.800 -0.043 0.000 2.096 121 Q HA -0.146 4.193 4.340 -0.002 0.000 0.204 121 Q C 2.120 178.081 176.000 -0.066 0.000 0.982 121 Q CA 1.532 57.343 55.803 0.013 0.000 0.850 121 Q CB -0.298 28.497 28.738 0.095 0.000 0.901 121 Q HN 0.575 nan 8.270 nan 0.000 0.422 122 A N 0.237 122.834 122.820 -0.373 0.000 1.968 122 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 122 A C 1.706 179.089 177.584 -0.334 0.000 1.169 122 A CA 1.302 52.847 52.037 -0.821 0.000 0.638 122 A CB -0.317 17.940 19.000 -1.239 0.000 0.812 122 A HN 0.488 nan 8.150 nan 0.000 0.446 123 E N -0.701 119.367 120.200 -0.219 0.000 2.072 123 E HA -0.114 4.235 4.350 -0.002 0.000 0.191 123 E C 2.006 178.561 176.600 -0.075 0.000 0.985 123 E CA 1.561 57.874 56.400 -0.144 0.000 0.801 123 E CB -0.280 29.346 29.700 -0.124 0.000 0.750 123 E HN 0.544 nan 8.360 nan 0.000 0.452 124 T N 0.884 115.425 114.554 -0.022 0.000 2.720 124 T HA -0.185 4.163 4.350 -0.002 0.000 0.268 124 T C 1.455 176.208 174.700 0.089 0.000 1.037 124 T CA 1.054 63.175 62.100 0.035 0.000 1.144 124 T CB -0.359 68.549 68.868 0.067 0.000 0.864 124 T HN 0.141 nan 8.240 nan 0.000 0.444 125 F N 2.058 121.995 119.950 -0.022 0.000 2.216 125 F HA 0.058 4.584 4.527 -0.001 0.000 0.300 125 F C 2.346 178.142 175.800 -0.007 0.000 1.085 125 F CA 0.443 58.471 58.000 0.047 0.000 1.326 125 F CB -0.697 38.412 39.000 0.182 0.000 1.027 125 F HN 0.140 nan 8.300 nan 0.000 0.497 126 A N -0.091 122.651 122.820 -0.131 0.000 1.873 126 A HA -0.331 3.988 4.320 -0.002 0.000 0.218 126 A C 2.126 179.603 177.584 -0.179 0.000 1.193 126 A CA 2.070 53.974 52.037 -0.222 0.000 0.629 126 A CB -1.122 17.755 19.000 -0.207 0.000 0.826 126 A HN 0.477 nan 8.150 nan 0.000 0.447 127 Q N -0.608 119.131 119.800 -0.101 0.000 2.096 127 Q HA -0.138 4.201 4.340 -0.002 0.000 0.204 127 Q C 2.079 178.074 176.000 -0.010 0.000 0.982 127 Q CA 2.593 58.395 55.803 -0.002 0.000 0.850 127 Q CB -0.832 27.908 28.738 0.004 0.000 0.901 127 Q HN 0.631 nan 8.270 nan 0.000 0.422 128 T N 0.752 115.231 114.554 -0.125 0.000 2.684 128 T HA -0.148 4.201 4.350 -0.002 0.000 0.267 128 T C 1.691 176.257 174.700 -0.223 0.000 1.036 128 T CA 1.482 63.476 62.100 -0.177 0.000 1.148 128 T CB -0.329 68.425 68.868 -0.190 0.000 0.863 128 T HN 0.238 nan 8.240 nan 0.000 0.436 129 L N -0.402 120.586 121.223 -0.391 0.000 2.046 129 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 129 L C 2.520 179.545 176.870 0.258 0.000 1.077 129 L CA 1.441 56.209 54.840 -0.119 0.000 0.747 129 L CB -0.496 41.239 42.059 -0.539 0.000 0.896 129 L HN 0.510 nan 8.230 nan 0.000 0.432 130 W N 1.438 122.724 121.300 -0.023 0.000 2.358 130 W HA -0.227 4.432 4.660 -0.002 0.000 0.303 130 W C 1.873 178.435 176.519 0.071 0.000 1.208 130 W CA 1.378 58.776 57.345 0.089 0.000 1.274 130 W CB 0.070 29.524 29.460 -0.009 0.000 1.138 130 W HN 0.249 nan 8.180 nan 0.000 0.515 131 D N -0.670 119.728 120.400 -0.003 0.000 2.234 131 D HA -0.083 4.556 4.640 -0.002 0.000 0.205 131 D C 2.008 178.191 176.300 -0.195 0.000 0.962 131 D CA 1.449 55.357 54.000 -0.153 0.000 0.855 131 D CB -0.200 40.552 40.800 -0.080 0.000 0.951 131 D HN 0.110 nan 8.370 nan 0.000 0.500 132 T N -0.526 113.902 114.554 -0.211 0.000 2.939 132 T HA 0.030 4.379 4.350 -0.002 0.000 0.254 132 T C 1.280 175.641 174.700 -0.564 0.000 1.041 132 T CA 0.604 62.418 62.100 -0.478 0.000 1.142 132 T CB 0.075 68.525 68.868 -0.697 0.000 0.874 132 T HN 0.069 nan 8.240 nan 0.000 0.452 133 F N 0.321 120.353 119.950 0.137 0.000 2.752 133 F HA 0.478 5.004 4.527 -0.002 0.000 0.310 133 F C 1.676 177.594 175.800 0.197 0.000 1.097 133 F CA -0.718 57.434 58.000 0.253 0.000 1.238 133 F CB -0.066 39.215 39.000 0.468 0.000 1.061 133 F HN 0.155 nan 8.300 nan 0.000 0.591 134 G N -0.210 108.720 108.800 0.218 0.000 2.849 134 G HA2 0.238 4.197 3.960 -0.002 0.000 0.174 134 G HA3 0.238 4.197 3.960 -0.002 0.000 0.174 134 G C 0.283 174.821 174.900 -0.603 0.000 1.370 134 G CA -0.269 44.751 45.100 -0.134 0.000 1.040 134 G HN 0.155 nan 8.290 nan 0.000 0.582 135 E N -0.206 119.147 120.200 -1.412 0.000 2.465 135 E HA 0.215 4.564 4.350 -0.002 0.000 0.195 135 E C 1.194 177.254 176.600 -0.899 0.000 1.028 135 E CA -0.398 55.500 56.400 -0.835 0.000 0.899 135 E CB 0.450 29.961 29.700 -0.315 0.000 1.032 135 E HN 0.415 nan 8.360 nan 0.000 0.468 136 G N 0.894 108.815 108.800 -1.466 0.000 2.484 136 G HA2 -0.028 3.930 3.960 -0.002 0.000 0.235 136 G HA3 -0.028 3.930 3.960 -0.002 0.000 0.235 136 G C 0.882 175.605 174.900 -0.295 0.000 1.282 136 G CA 0.057 44.720 45.100 -0.728 0.000 0.857 136 G HN 0.171 nan 8.290 nan 0.000 0.571 137 T N -0.626 113.859 114.554 -0.116 0.000 3.069 137 T HA 0.304 4.652 4.350 -0.002 0.000 0.252 137 T C 1.246 175.913 174.700 -0.055 0.000 1.053 137 T CA 0.273 62.330 62.100 -0.071 0.000 0.964 137 T CB 0.423 69.279 68.868 -0.020 0.000 1.005 137 T HN 0.743 nan 8.240 nan 0.000 0.532 138 G N 0.829 109.599 108.800 -0.051 0.000 2.340 138 G HA2 0.453 4.412 3.960 -0.002 0.000 0.245 138 G HA3 0.453 4.412 3.960 -0.002 0.000 0.245 138 G C 0.802 175.657 174.900 -0.075 0.000 1.294 138 G CA -0.272 44.802 45.100 -0.044 0.000 0.896 138 G HN 0.491 nan 8.290 nan 0.000 0.522 139 A N 2.833 125.612 122.820 -0.068 0.000 2.281 139 A HA 0.384 4.702 4.320 -0.002 0.000 0.231 139 A C 1.561 179.074 177.584 -0.119 0.000 1.317 139 A CA -0.013 51.975 52.037 -0.083 0.000 0.959 139 A CB -0.427 18.536 19.000 -0.062 0.000 0.900 139 A HN 0.604 nan 8.150 nan 0.000 0.497 140 S N 0.513 116.126 115.700 -0.144 0.000 2.563 140 S HA 0.038 4.506 4.470 -0.002 0.000 0.269 140 S C 0.297 174.728 174.600 -0.281 0.000 1.364 140 S CA -0.119 57.962 58.200 -0.199 0.000 1.010 140 S CB 0.315 63.394 63.200 -0.202 0.000 0.877 140 S HN 0.649 nan 8.310 nan 0.000 0.549 141 E N 1.155 121.114 120.200 -0.403 0.000 2.324 141 E HA 0.085 4.434 4.350 -0.002 0.000 0.271 141 E C -0.250 176.019 176.600 -0.551 0.000 1.028 141 E CA 0.214 56.201 56.400 -0.689 0.000 0.890 141 E CB 0.450 29.484 29.700 -1.111 0.000 1.004 141 E HN 0.282 nan 8.360 nan 0.000 0.431 142 R N 4.600 124.894 120.500 -0.343 0.000 2.239 142 R HA 0.158 4.497 4.340 -0.002 0.000 0.332 142 R C -1.924 174.439 176.300 0.104 0.000 0.988 142 R CA -1.837 54.162 56.100 -0.168 0.000 0.859 142 R CB 0.983 31.241 30.300 -0.069 0.000 1.148 142 R HN 0.343 nan 8.270 nan 0.000 0.482 143 P HA -0.142 nan 4.420 nan 0.000 0.218 143 P C 0.039 177.422 177.300 0.138 0.000 1.148 143 P CA 1.270 64.442 63.100 0.121 0.000 0.822 143 P CB 0.230 31.819 31.700 -0.186 0.000 0.784 144 F N -1.371 118.783 119.950 0.340 0.000 2.750 144 F HA 0.191 4.717 4.527 -0.002 0.000 0.297 144 F C 1.028 176.935 175.800 0.178 0.000 1.138 144 F CA -0.803 57.345 58.000 0.247 0.000 1.346 144 F CB -0.996 38.145 39.000 0.235 0.000 0.965 144 F HN -0.174 nan 8.300 nan 0.000 0.514 145 D N 0.248 120.844 120.400 0.326 0.000 3.740 145 D HA -0.300 4.339 4.640 -0.002 0.000 0.147 145 D C 1.641 178.033 176.300 0.153 0.000 0.885 145 D CA 2.136 56.272 54.000 0.227 0.000 1.051 145 D CB -1.101 39.833 40.800 0.223 0.000 0.480 145 D HN 0.281 nan 8.370 nan 0.000 0.469 146 S N -0.083 115.686 115.700 0.115 0.000 2.575 146 S HA 0.467 4.936 4.470 -0.002 0.000 0.215 146 S C 0.776 175.420 174.600 0.074 0.000 0.966 146 S CA 0.470 58.712 58.200 0.071 0.000 0.911 146 S CB 0.162 63.388 63.200 0.043 0.000 0.780 146 S HN 0.762 nan 8.310 nan 0.000 0.514 147 A N 1.415 124.301 122.820 0.110 0.000 2.483 147 A HA 0.561 4.880 4.320 -0.002 0.000 0.238 147 A C -0.110 177.554 177.584 0.134 0.000 1.070 147 A CA -0.227 51.862 52.037 0.087 0.000 0.770 147 A CB 0.271 19.306 19.000 0.059 0.000 1.008 147 A HN 0.441 nan 8.150 nan 0.000 0.497 148 V N 3.726 123.691 119.914 0.084 0.000 2.483 148 V HA 0.389 4.508 4.120 -0.002 0.000 0.297 148 V C 0.335 176.487 176.094 0.097 0.000 1.027 148 V CA -0.530 61.845 62.300 0.126 0.000 0.855 148 V CB 1.297 33.175 31.823 0.091 0.000 0.995 148 V HN 1.046 nan 8.190 nan 0.000 0.424 149 V N 1.330 121.339 119.914 0.158 0.000 3.287 149 V HA 0.247 4.366 4.120 -0.002 0.000 0.306 149 V C 0.768 176.870 176.094 0.012 0.000 1.103 149 V CA 0.198 62.515 62.300 0.029 0.000 1.159 149 V CB 0.568 32.364 31.823 -0.046 0.000 1.036 149 V HN 0.826 nan 8.190 nan 0.000 0.487 150 D N 1.643 122.003 120.400 -0.067 0.000 2.328 150 D HA 0.397 5.036 4.640 -0.002 0.000 0.221 150 D C 0.751 177.069 176.300 0.031 0.000 1.072 150 D CA 1.350 55.298 54.000 -0.087 0.000 0.850 150 D CB 0.798 41.604 40.800 0.009 0.000 0.922 150 D HN 1.115 nan 8.370 nan 0.000 0.516 151 G N 0.055 108.802 108.800 -0.089 0.000 2.339 151 G HA2 0.197 4.156 3.960 -0.002 0.000 0.275 151 G HA3 0.197 4.156 3.960 -0.002 0.000 0.275 151 G C -1.833 172.696 174.900 -0.618 0.000 1.323 151 G CA -1.052 43.934 45.100 -0.191 0.000 0.927 151 G HN 0.033 nan 8.290 nan 0.000 0.486 152 F N 0.458 120.549 119.950 0.234 0.000 2.569 152 F HA 0.621 5.147 4.527 -0.002 0.000 0.312 152 F C -0.476 175.263 175.800 -0.102 0.000 1.109 152 F CA -0.653 57.353 58.000 0.010 0.000 0.919 152 F CB 2.656 41.598 39.000 -0.096 0.000 1.211 152 F HN 0.590 nan 8.300 nan 0.000 0.446 153 D N 1.183 121.589 120.400 0.011 0.000 2.185 153 D HA 0.516 5.154 4.640 -0.002 0.000 0.247 153 D C -1.450 174.722 176.300 -0.214 0.000 1.027 153 D CA -0.273 53.772 54.000 0.074 0.000 0.861 153 D CB 0.973 41.945 40.800 0.287 0.000 1.202 153 D HN 0.234 nan 8.370 nan 0.000 0.453 154 F N 2.145 122.262 119.950 0.279 0.000 2.311 154 F HA 0.224 4.749 4.527 -0.002 0.000 0.371 154 F C 0.320 176.175 175.800 0.091 0.000 1.083 154 F CA -0.823 57.255 58.000 0.131 0.000 1.113 154 F CB 1.104 40.130 39.000 0.042 0.000 1.349 154 F HN 0.229 nan 8.300 nan 0.000 0.470 155 D N 3.900 124.411 120.400 0.185 0.000 2.970 155 D HA 0.184 4.823 4.640 -0.002 0.000 0.282 155 D C -0.203 176.048 176.300 -0.080 0.000 1.291 155 D CA -0.149 53.913 54.000 0.103 0.000 0.967 155 D CB 0.064 41.016 40.800 0.253 0.000 1.017 155 D HN 0.068 nan 8.370 nan 0.000 0.512 156 I N 1.449 121.980 120.570 -0.065 0.000 2.441 156 I HA 0.150 4.319 4.170 -0.002 0.000 0.287 156 I C 1.154 177.275 176.117 0.005 0.000 1.049 156 I CA 0.138 61.403 61.300 -0.057 0.000 1.381 156 I CB 0.978 38.838 38.000 -0.232 0.000 1.409 156 I HN 0.214 nan 8.210 nan 0.000 0.523 157 E N 3.341 123.611 120.200 0.117 0.000 2.714 157 E HA 0.031 4.380 4.350 -0.002 0.000 0.219 157 E C 0.415 177.013 176.600 -0.004 0.000 0.979 157 E CA 0.027 56.436 56.400 0.015 0.000 1.092 157 E CB 0.397 30.071 29.700 -0.043 0.000 1.049 157 E HN 0.635 nan 8.360 nan 0.000 0.487 158 N N 0.189 118.903 118.700 0.023 0.000 2.203 158 N HA 0.012 4.751 4.740 -0.002 0.000 0.207 158 N C -0.306 175.183 175.510 -0.034 0.000 1.130 158 N CA -0.040 52.965 53.050 -0.076 0.000 0.861 158 N CB -0.375 37.970 38.487 -0.235 0.000 1.005 158 N HN 0.031 nan 8.380 nan 0.000 0.507 159 N N -0.380 118.320 118.700 0.001 0.000 2.708 159 N HA -0.225 4.513 4.740 -0.002 0.000 0.251 159 N C -1.167 174.360 175.510 0.029 0.000 1.123 159 N CA 0.502 53.555 53.050 0.004 0.000 0.739 159 N CB -1.017 37.459 38.487 -0.018 0.000 1.113 159 N HN 0.450 nan 8.380 nan 0.000 0.561 160 N N 0.858 119.605 118.700 0.077 0.000 2.407 160 N HA 0.134 4.873 4.740 -0.002 0.000 0.277 160 N C -0.108 175.554 175.510 0.253 0.000 0.995 160 N CA -0.210 52.911 53.050 0.118 0.000 0.903 160 N CB 1.060 39.598 38.487 0.084 0.000 1.218 160 N HN 0.200 nan 8.380 nan 0.000 0.487 161 E N 1.435 121.762 120.200 0.211 0.000 2.481 161 E HA 0.102 4.451 4.350 -0.002 0.000 0.198 161 E C 0.178 176.958 176.600 0.301 0.000 1.027 161 E CA -0.154 56.423 56.400 0.295 0.000 0.900 161 E CB 0.856 30.645 29.700 0.149 0.000 0.993 161 E HN 0.319 nan 8.360 nan 0.000 0.482 162 V N 1.451 121.480 119.914 0.192 0.000 2.599 162 V HA 0.069 4.187 4.120 -0.002 0.000 0.300 162 V C 1.487 177.572 176.094 -0.014 0.000 1.034 162 V CA 1.521 63.873 62.300 0.087 0.000 1.115 162 V CB 0.435 32.301 31.823 0.071 0.000 0.934 162 V HN 0.596 nan 8.190 nan 0.000 0.485 163 G N 3.683 112.418 108.800 -0.108 0.000 2.268 163 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.240 163 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.240 163 G C 0.558 175.202 174.900 -0.426 0.000 1.010 163 G CA 0.604 45.498 45.100 -0.344 0.000 0.618 163 G HN 0.694 nan 8.290 nan 0.000 0.516 164 Y N 1.475 121.744 120.300 -0.052 0.000 2.200 164 Y HA 0.064 4.613 4.550 -0.002 0.000 0.290 164 Y C 3.129 178.855 175.900 -0.291 0.000 1.137 164 Y CA 2.010 59.993 58.100 -0.194 0.000 1.163 164 Y CB -0.727 37.627 38.460 -0.177 0.000 0.988 164 Y HN 0.400 nan 8.280 nan 0.000 0.518 165 S N -0.050 115.622 115.700 -0.045 0.000 2.368 165 S HA -0.219 4.250 4.470 -0.002 0.000 0.225 165 S C 2.331 176.863 174.600 -0.114 0.000 1.030 165 S CA 1.176 59.331 58.200 -0.074 0.000 0.999 165 S CB -0.608 62.576 63.200 -0.027 0.000 0.844 165 S HN 0.434 nan 8.310 nan 0.000 0.459 166 A N 1.484 124.220 122.820 -0.140 0.000 1.933 166 A HA 0.001 4.320 4.320 -0.002 0.000 0.218 166 A C 2.169 179.633 177.584 -0.200 0.000 1.175 166 A CA 1.687 53.626 52.037 -0.163 0.000 0.628 166 A CB -0.923 17.973 19.000 -0.175 0.000 0.814 166 A HN 0.597 nan 8.150 nan 0.000 0.444 167 L N -0.125 120.944 121.223 -0.255 0.000 2.017 167 L HA -0.068 4.270 4.340 -0.002 0.000 0.208 167 L C 2.614 179.391 176.870 -0.155 0.000 1.073 167 L CA 2.373 57.078 54.840 -0.225 0.000 0.745 167 L CB -1.017 40.906 42.059 -0.227 0.000 0.894 167 L HN 0.328 nan 8.230 nan 0.000 0.432 168 A N -1.541 121.188 122.820 -0.153 0.000 1.902 168 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 168 A C 2.253 179.772 177.584 -0.107 0.000 1.181 168 A CA 2.275 54.271 52.037 -0.068 0.000 0.623 168 A CB -1.247 17.708 19.000 -0.075 0.000 0.818 168 A HN 0.530 nan 8.150 nan 0.000 0.443 169 T N -0.312 114.169 114.554 -0.121 0.000 2.746 169 T HA -0.138 4.211 4.350 -0.002 0.000 0.267 169 T C 2.047 176.634 174.700 -0.188 0.000 1.039 169 T CA 1.874 63.899 62.100 -0.126 0.000 1.142 169 T CB -0.170 68.638 68.868 -0.100 0.000 0.866 169 T HN 0.536 nan 8.240 nan 0.000 0.444 170 K N 1.159 121.434 120.400 -0.209 0.000 2.057 170 K HA 0.099 4.418 4.320 -0.002 0.000 0.206 170 K C 2.080 178.446 176.600 -0.391 0.000 1.050 170 K CA 1.051 57.188 56.287 -0.250 0.000 0.935 170 K CB -0.696 31.678 32.500 -0.210 0.000 0.715 170 K HN 0.274 nan 8.250 nan 0.000 0.439 171 L N 0.474 121.425 121.223 -0.453 0.000 2.043 171 L HA -0.231 4.108 4.340 -0.002 0.000 0.212 171 L C 2.510 178.621 176.870 -1.264 0.000 1.075 171 L CA 1.234 55.560 54.840 -0.857 0.000 0.752 171 L CB -0.416 41.236 42.059 -0.679 0.000 0.891 171 L HN 0.173 nan 8.230 nan 0.000 0.432 172 R N -0.178 119.908 120.500 -0.691 0.000 2.105 172 R HA -0.147 4.192 4.340 -0.002 0.000 0.239 172 R C 2.399 178.494 176.300 -0.342 0.000 1.135 172 R CA 1.972 57.835 56.100 -0.395 0.000 0.967 172 R CB -1.342 28.880 30.300 -0.129 0.000 0.861 172 R HN 0.579 nan 8.270 nan 0.000 0.442 173 T N -0.660 113.686 114.554 -0.347 0.000 2.777 173 T HA -0.044 4.305 4.350 -0.002 0.000 0.266 173 T C 2.187 176.668 174.700 -0.366 0.000 1.040 173 T CA 0.918 62.856 62.100 -0.271 0.000 1.141 173 T CB -0.440 68.302 68.868 -0.210 0.000 0.868 173 T HN 0.135 nan 8.240 nan 0.000 0.444 174 L N -0.670 120.193 121.223 -0.600 0.000 2.131 174 L HA 0.053 4.392 4.340 -0.002 0.000 0.210 174 L C 2.603 178.865 176.870 -1.014 0.000 1.092 174 L CA 0.977 55.306 54.840 -0.852 0.000 0.759 174 L CB -0.735 40.607 42.059 -1.196 0.000 0.903 174 L HN 0.145 nan 8.230 nan 0.000 0.435 175 F N 0.623 120.032 119.950 -0.901 0.000 2.269 175 F HA -0.161 4.365 4.527 -0.002 0.000 0.301 175 F C 2.618 178.260 175.800 -0.264 0.000 1.082 175 F CA 0.645 58.187 58.000 -0.763 0.000 1.360 175 F CB -1.264 37.502 39.000 -0.389 0.000 1.041 175 F HN 0.034 nan 8.300 nan 0.000 0.512 176 A N -0.042 122.769 122.820 -0.014 0.000 2.024 176 A HA -0.208 4.111 4.320 -0.002 0.000 0.220 176 A C 2.052 179.694 177.584 0.096 0.000 1.164 176 A CA 1.639 53.704 52.037 0.047 0.000 0.643 176 A CB -0.767 18.233 19.000 0.001 0.000 0.806 176 A HN 0.465 nan 8.150 nan 0.000 0.451 177 E N -0.094 120.167 120.200 0.103 0.000 2.347 177 E HA 0.092 4.441 4.350 -0.002 0.000 0.196 177 E C 1.308 178.141 176.600 0.388 0.000 1.008 177 E CA 0.068 56.610 56.400 0.236 0.000 0.852 177 E CB -0.109 29.779 29.700 0.314 0.000 0.783 177 E HN 0.588 nan 8.360 nan 0.000 0.505 178 G N 0.502 109.607 108.800 0.507 0.000 2.588 178 G HA2 0.135 4.094 3.960 -0.002 0.000 0.278 178 G HA3 0.135 4.094 3.960 -0.002 0.000 0.278 178 G C 0.643 175.760 174.900 0.362 0.000 1.307 178 G CA 0.150 45.616 45.100 0.611 0.000 1.016 178 G HN 0.169 nan 8.290 nan 0.000 0.503 179 T N -3.484 111.251 114.554 0.301 0.000 3.132 179 T HA 0.367 4.715 4.350 -0.002 0.000 0.274 179 T C 0.311 175.060 174.700 0.082 0.000 1.011 179 T CA -0.177 62.016 62.100 0.155 0.000 0.899 179 T CB -0.234 68.699 68.868 0.108 0.000 1.089 179 T HN 0.763 nan 8.240 nan 0.000 0.543 180 K N 0.006 120.441 120.400 0.059 0.000 2.522 180 K HA 0.508 4.827 4.320 -0.002 0.000 0.275 180 K C -1.146 175.342 176.600 -0.187 0.000 1.006 180 K CA -1.123 55.105 56.287 -0.098 0.000 0.890 180 K CB 1.401 33.778 32.500 -0.206 0.000 1.475 180 K HN 0.016 nan 8.250 nan 0.000 0.441 181 Q N 0.918 120.571 119.800 -0.245 0.000 2.332 181 Q HA 0.139 4.478 4.340 -0.002 0.000 0.263 181 Q C -1.458 174.113 176.000 -0.716 0.000 0.979 181 Q CA -0.098 55.489 55.803 -0.360 0.000 0.885 181 Q CB 0.416 28.950 28.738 -0.340 0.000 1.218 181 Q HN 0.518 nan 8.270 nan 0.000 0.405 182 Y N 2.019 121.910 120.300 -0.682 0.000 2.509 182 Y HA 0.423 4.972 4.550 -0.002 0.000 0.341 182 Y C -1.095 174.264 175.900 -0.902 0.000 1.038 182 Y CA -0.581 57.002 58.100 -0.862 0.000 1.089 182 Y CB 1.429 38.938 38.460 -1.586 0.000 1.241 182 Y HN 0.511 nan 8.280 nan 0.000 0.468 183 Y N 1.748 122.009 120.300 -0.065 0.000 2.446 183 Y HA 0.665 5.214 4.550 -0.002 0.000 0.345 183 Y C -0.783 175.203 175.900 0.142 0.000 0.984 183 Y CA -1.060 57.035 58.100 -0.007 0.000 1.058 183 Y CB 1.538 40.023 38.460 0.042 0.000 1.220 183 Y HN 0.248 nan 8.280 nan 0.000 0.455 184 L N 2.887 124.284 121.223 0.290 0.000 2.362 184 L HA 0.790 5.128 4.340 -0.002 0.000 0.271 184 L C -0.445 176.585 176.870 0.265 0.000 1.002 184 L CA -0.672 54.403 54.840 0.392 0.000 0.818 184 L CB 2.153 44.504 42.059 0.488 0.000 1.298 184 L HN 0.795 nan 8.230 nan 0.000 0.420 185 S N 1.156 117.069 115.700 0.355 0.000 2.661 185 S HA 0.968 5.436 4.470 -0.002 0.000 0.285 185 S C -0.890 173.927 174.600 0.363 0.000 1.138 185 S CA -0.685 57.669 58.200 0.257 0.000 0.855 185 S CB 2.473 65.831 63.200 0.264 0.000 1.136 185 S HN 0.799 nan 8.310 nan 0.000 0.484 186 A N -0.178 122.783 122.820 0.234 0.000 2.515 186 A HA 0.930 5.249 4.320 -0.002 0.000 0.296 186 A C -0.551 177.179 177.584 0.244 0.000 1.094 186 A CA -0.596 51.613 52.037 0.287 0.000 0.718 186 A CB 1.345 20.476 19.000 0.219 0.000 1.307 186 A HN 1.968 nan 8.150 nan 0.000 0.408 187 A N 2.179 125.145 122.820 0.243 0.000 3.204 187 A HA 0.661 4.979 4.320 -0.002 0.000 0.327 187 A C -2.621 174.972 177.584 0.015 0.000 0.998 187 A CA -1.361 50.801 52.037 0.208 0.000 0.891 187 A CB -0.248 18.924 19.000 0.287 0.000 1.061 187 A HN 0.524 nan 8.150 nan 0.000 0.478 188 P HA 0.102 nan 4.420 nan 0.000 0.272 188 P C -0.318 176.858 177.300 -0.206 0.000 1.230 188 P CA 0.167 63.208 63.100 -0.100 0.000 0.788 188 P CB 0.691 32.360 31.700 -0.051 0.000 0.949 189 Q N 0.032 119.731 119.800 -0.169 0.000 2.396 189 Q HA 0.119 4.457 4.340 -0.002 0.000 0.221 189 Q C 1.604 177.506 176.000 -0.163 0.000 1.025 189 Q CA -0.492 55.165 55.803 -0.243 0.000 0.946 189 Q CB 0.319 28.940 28.738 -0.194 0.000 1.224 189 Q HN 0.572 nan 8.270 nan 0.000 0.539 190 c N -2.089 116.357 118.600 -0.257 0.000 2.432 190 c HA 0.091 4.660 4.570 -0.002 0.000 0.280 190 c C -1.445 172.852 174.090 0.346 0.000 1.353 190 c CA -0.455 55.811 56.329 -0.104 0.000 1.766 190 c CB -1.833 40.491 42.510 -0.311 0.000 1.924 190 c HN 0.510 nan 8.230 nan 0.000 0.509 191 P HA 0.065 nan 4.420 nan 0.000 0.264 191 P C -0.799 176.628 177.300 0.212 0.000 1.193 191 P CA 1.032 64.300 63.100 0.280 0.000 0.763 191 P CB -0.065 31.779 31.700 0.240 0.000 0.810 192 Y N 5.686 125.996 120.300 0.016 0.000 2.341 192 Y HA 0.493 5.042 4.550 -0.002 0.000 0.338 192 Y C -2.016 173.788 175.900 -0.159 0.000 0.965 192 Y CA -2.491 55.456 58.100 -0.255 0.000 1.108 192 Y CB 0.955 38.998 38.460 -0.696 0.000 1.180 192 Y HN 0.362 nan 8.280 nan 0.000 0.458 193 P HA 0.165 nan 4.420 nan 0.000 0.282 193 P C -1.013 176.005 177.300 -0.470 0.000 1.249 193 P CA -0.406 62.044 63.100 -1.085 0.000 0.806 193 P CB 1.165 32.400 31.700 -0.774 0.000 0.984 194 D N 1.094 121.255 120.400 -0.397 0.000 2.389 194 D HA 0.099 4.738 4.640 -0.002 0.000 0.247 194 D C 0.843 177.069 176.300 -0.124 0.000 1.128 194 D CA -0.173 53.744 54.000 -0.138 0.000 0.884 194 D CB 1.393 42.181 40.800 -0.022 0.000 1.194 194 D HN 0.387 nan 8.370 nan 0.000 0.441 195 A N 3.005 125.781 122.820 -0.074 0.000 2.167 195 A HA -0.028 4.291 4.320 -0.002 0.000 0.214 195 A C 1.868 179.436 177.584 -0.027 0.000 1.151 195 A CA 0.729 52.736 52.037 -0.051 0.000 0.735 195 A CB 0.240 19.218 19.000 -0.036 0.000 0.802 195 A HN 0.502 nan 8.150 nan 0.000 0.467 196 S N -1.494 114.187 115.700 -0.031 0.000 2.641 196 S HA 0.072 4.541 4.470 -0.002 0.000 0.239 196 S C 1.273 175.845 174.600 -0.046 0.000 1.081 196 S CA 0.808 58.999 58.200 -0.016 0.000 0.904 196 S CB 0.492 63.677 63.200 -0.025 0.000 0.803 196 S HN 0.825 nan 8.310 nan 0.000 0.510 197 V N -0.229 119.651 119.914 -0.057 0.000 3.276 197 V HA 0.561 4.680 4.120 -0.002 0.000 0.319 197 V C 1.502 177.571 176.094 -0.041 0.000 1.427 197 V CA 0.366 62.632 62.300 -0.056 0.000 1.102 197 V CB -0.207 31.598 31.823 -0.030 0.000 1.020 197 V HN 0.312 nan 8.190 nan 0.000 0.456 198 G N 1.135 109.887 108.800 -0.080 0.000 2.418 198 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.217 198 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.217 198 G C 1.061 175.921 174.900 -0.067 0.000 1.158 198 G CA 1.305 46.313 45.100 -0.153 0.000 0.771 198 G HN 0.590 nan 8.290 nan 0.000 0.545 199 D N -0.173 120.214 120.400 -0.021 0.000 2.097 199 D HA -0.118 4.521 4.640 -0.002 0.000 0.195 199 D C 2.351 178.674 176.300 0.037 0.000 0.989 199 D CA 0.851 54.861 54.000 0.018 0.000 0.827 199 D CB -0.222 40.601 40.800 0.037 0.000 0.966 199 D HN 0.137 nan 8.370 nan 0.000 0.456 200 L N 0.353 121.598 121.223 0.036 0.000 2.013 200 L HA -0.150 4.189 4.340 -0.002 0.000 0.212 200 L C 2.102 179.011 176.870 0.066 0.000 1.073 200 L CA 1.695 56.548 54.840 0.022 0.000 0.753 200 L CB -0.707 41.334 42.059 -0.030 0.000 0.890 200 L HN 0.223 nan 8.230 nan 0.000 0.432 201 L N -0.893 120.383 121.223 0.088 0.000 2.191 201 L HA -0.195 4.144 4.340 -0.002 0.000 0.212 201 L C 2.344 179.417 176.870 0.338 0.000 1.103 201 L CA 1.375 56.333 54.840 0.196 0.000 0.769 201 L CB -0.423 41.665 42.059 0.048 0.000 0.908 201 L HN 0.397 nan 8.230 nan 0.000 0.438 202 E N -0.623 119.710 120.200 0.223 0.000 2.318 202 E HA -0.048 4.300 4.350 -0.002 0.000 0.193 202 E C 0.903 177.578 176.600 0.124 0.000 0.998 202 E CA 0.526 57.057 56.400 0.219 0.000 0.859 202 E CB 0.224 30.012 29.700 0.146 0.000 0.812 202 E HN 0.531 nan 8.360 nan 0.000 0.492 203 N N -0.638 118.116 118.700 0.088 0.000 2.143 203 N HA 0.213 4.952 4.740 -0.002 0.000 0.222 203 N C -0.728 174.800 175.510 0.029 0.000 1.264 203 N CA -0.124 52.953 53.050 0.045 0.000 0.897 203 N CB 1.700 40.202 38.487 0.025 0.000 1.092 203 N HN -0.035 nan 8.380 nan 0.000 0.516 204 A N 0.004 122.852 122.820 0.047 0.000 2.479 204 A HA 0.441 4.760 4.320 -0.002 0.000 0.296 204 A C -1.519 176.101 177.584 0.060 0.000 1.121 204 A CA -0.574 51.482 52.037 0.032 0.000 0.743 204 A CB 1.095 20.100 19.000 0.008 0.000 1.323 204 A HN 0.043 nan 8.150 nan 0.000 0.415 205 D N 1.523 121.952 120.400 0.048 0.000 2.374 205 D HA 0.345 4.984 4.640 -0.002 0.000 0.240 205 D C -0.557 175.795 176.300 0.087 0.000 1.229 205 D CA 0.184 54.218 54.000 0.057 0.000 0.895 205 D CB -0.037 40.787 40.800 0.040 0.000 1.046 205 D HN 0.230 nan 8.370 nan 0.000 0.498 206 I N 3.523 124.152 120.570 0.099 0.000 2.474 206 I HA 0.155 4.324 4.170 -0.002 0.000 0.294 206 I C 1.219 177.352 176.117 0.028 0.000 1.005 206 I CA -0.603 60.763 61.300 0.109 0.000 1.113 206 I CB 1.847 39.947 38.000 0.166 0.000 1.289 206 I HN 0.337 nan 8.210 nan 0.000 0.436 207 D N 4.539 124.877 120.400 -0.104 0.000 2.137 207 D HA 0.002 4.640 4.640 -0.002 0.000 0.202 207 D C -0.302 175.774 176.300 -0.372 0.000 0.970 207 D CA 1.798 55.566 54.000 -0.386 0.000 0.837 207 D CB 0.343 40.660 40.800 -0.804 0.000 0.981 207 D HN 0.250 nan 8.370 nan 0.000 0.475 208 F N -0.210 119.755 119.950 0.025 0.000 2.569 208 F HA 0.527 5.053 4.527 -0.002 0.000 0.312 208 F C -0.279 175.319 175.800 -0.337 0.000 1.109 208 F CA -1.705 56.192 58.000 -0.172 0.000 0.919 208 F CB 1.837 40.444 39.000 -0.655 0.000 1.211 208 F HN -0.286 nan 8.300 nan 0.000 0.446 209 A N 2.678 125.507 122.820 0.015 0.000 2.267 209 A HA 0.729 5.048 4.320 -0.002 0.000 0.315 209 A C -1.503 176.049 177.584 -0.053 0.000 1.297 209 A CA -0.410 51.588 52.037 -0.064 0.000 0.865 209 A CB -0.265 18.771 19.000 0.061 0.000 1.165 209 A HN 0.492 nan 8.150 nan 0.000 0.513 210 F N 3.375 123.415 119.950 0.150 0.000 2.451 210 F HA 0.354 4.880 4.527 -0.002 0.000 0.356 210 F C 0.190 176.005 175.800 0.025 0.000 1.178 210 F CA -0.854 57.237 58.000 0.152 0.000 1.210 210 F CB 0.140 39.251 39.000 0.185 0.000 1.504 210 F HN 0.363 nan 8.300 nan 0.000 0.598 211 I N 2.818 123.425 120.570 0.062 0.000 2.352 211 I HA 0.160 4.328 4.170 -0.002 0.000 0.290 211 I C 0.141 176.046 176.117 -0.353 0.000 1.036 211 I CA -0.445 60.589 61.300 -0.443 0.000 1.336 211 I CB 0.758 38.143 38.000 -1.026 0.000 1.407 211 I HN 0.397 nan 8.210 nan 0.000 0.497 212 Q N 6.216 125.758 119.800 -0.430 0.000 2.402 212 Q HA 0.188 4.526 4.340 -0.002 0.000 0.238 212 Q C -0.737 174.964 176.000 -0.498 0.000 1.126 212 Q CA -0.045 55.491 55.803 -0.446 0.000 0.904 212 Q CB 0.212 28.482 28.738 -0.780 0.000 1.357 212 Q HN 0.528 nan 8.270 nan 0.000 0.491 213 F N 3.588 123.598 119.950 0.100 0.000 2.833 213 F HA 0.161 4.687 4.527 -0.002 0.000 0.327 213 F C -0.315 175.624 175.800 0.232 0.000 1.184 213 F CA -0.564 57.545 58.000 0.183 0.000 1.328 213 F CB -0.443 38.758 39.000 0.336 0.000 1.440 213 F HN 0.408 nan 8.300 nan 0.000 0.569 214 Y N -3.482 116.909 120.300 0.151 0.000 2.689 214 Y HA 0.417 4.966 4.550 -0.002 0.000 0.333 214 Y C 0.280 176.215 175.900 0.057 0.000 1.208 214 Y CA -2.318 55.850 58.100 0.113 0.000 1.055 214 Y CB 0.453 38.987 38.460 0.122 0.000 1.304 214 Y HN -0.056 nan 8.280 nan 0.000 0.455 215 N N 0.430 119.266 118.700 0.227 0.000 2.708 215 N HA -0.229 4.510 4.740 -0.002 0.000 0.251 215 N C -1.386 174.150 175.510 0.043 0.000 1.123 215 N CA 1.375 54.489 53.050 0.107 0.000 0.739 215 N CB -1.202 37.318 38.487 0.054 0.000 1.113 215 N HN 0.806 nan 8.380 nan 0.000 0.561 216 N N -1.329 117.409 118.700 0.064 0.000 2.591 216 N HA 0.099 4.838 4.740 -0.002 0.000 0.263 216 N C 0.838 176.409 175.510 0.101 0.000 1.308 216 N CA -0.439 52.655 53.050 0.072 0.000 0.837 216 N CB 0.563 39.047 38.487 -0.005 0.000 1.548 216 N HN 0.058 nan 8.380 nan 0.000 0.493 217 Y N -0.079 120.287 120.300 0.110 0.000 2.298 217 Y HA -0.128 4.421 4.550 -0.002 0.000 0.287 217 Y C 1.678 177.687 175.900 0.182 0.000 1.164 217 Y CA 1.205 59.380 58.100 0.126 0.000 1.229 217 Y CB -0.709 37.813 38.460 0.103 0.000 0.977 217 Y HN 0.486 nan 8.280 nan 0.000 0.538 218 c N -0.202 117.991 118.600 -0.679 0.000 2.614 218 c HA 0.475 5.044 4.570 -0.002 0.000 0.299 218 c C 1.099 175.297 174.090 0.180 0.000 1.293 218 c CA -1.059 54.981 56.329 -0.482 0.000 1.713 218 c CB -2.022 40.086 42.510 -0.670 0.000 1.890 218 c HN 0.408 nan 8.230 nan 0.000 0.602 219 S N 1.114 116.916 115.700 0.170 0.000 2.564 219 S HA 0.087 4.555 4.470 -0.002 0.000 0.263 219 S C 1.442 176.154 174.600 0.187 0.000 1.378 219 S CA -0.008 58.341 58.200 0.248 0.000 0.996 219 S CB 0.708 64.005 63.200 0.162 0.000 0.881 219 S HN 0.435 nan 8.310 nan 0.000 0.555 220 V N 1.751 121.642 119.914 -0.038 0.000 2.515 220 V HA -0.093 4.026 4.120 -0.002 0.000 0.250 220 V C 2.279 178.252 176.094 -0.203 0.000 1.058 220 V CA 1.875 63.878 62.300 -0.495 0.000 1.064 220 V CB -0.484 30.931 31.823 -0.679 0.000 0.675 220 V HN 0.831 nan 8.190 nan 0.000 0.461 221 S N -0.527 115.130 115.700 -0.071 0.000 2.436 221 S HA 0.097 4.566 4.470 -0.002 0.000 0.228 221 S C 1.424 176.053 174.600 0.049 0.000 1.014 221 S CA 0.733 58.922 58.200 -0.019 0.000 0.950 221 S CB -0.099 63.099 63.200 -0.004 0.000 0.784 221 S HN 0.687 nan 8.310 nan 0.000 0.504 222 G N 0.727 109.581 108.800 0.091 0.000 2.803 222 G HA2 0.117 4.076 3.960 -0.002 0.000 0.177 222 G HA3 0.117 4.076 3.960 -0.002 0.000 0.177 222 G C -0.363 174.642 174.900 0.175 0.000 1.629 222 G CA -0.409 44.773 45.100 0.136 0.000 1.077 222 G HN 0.372 nan 8.290 nan 0.000 0.556 223 Q N 0.381 120.310 119.800 0.216 0.000 3.006 223 Q HA 0.210 4.549 4.340 -0.002 0.000 0.260 223 Q C -0.869 175.283 176.000 0.254 0.000 1.356 223 Q CA -0.601 55.355 55.803 0.256 0.000 1.070 223 Q CB 0.336 29.308 28.738 0.390 0.000 1.507 223 Q HN 0.301 nan 8.270 nan 0.000 0.568 224 F N 3.686 123.692 119.950 0.093 0.000 2.539 224 F HA -0.089 4.436 4.527 -0.002 0.000 0.393 224 F C 0.706 176.618 175.800 0.187 0.000 1.032 224 F CA -0.224 57.840 58.000 0.106 0.000 1.120 224 F CB 0.212 39.225 39.000 0.022 0.000 1.014 224 F HN 0.396 nan 8.300 nan 0.000 0.546 225 N N 6.471 125.231 118.700 0.100 0.000 2.376 225 N HA -0.094 4.644 4.740 -0.002 0.000 0.249 225 N C 1.623 177.220 175.510 0.145 0.000 1.140 225 N CA -0.379 52.745 53.050 0.123 0.000 0.870 225 N CB -0.942 37.689 38.487 0.240 0.000 1.124 225 N HN 0.845 nan 8.380 nan 0.000 0.505 226 W N 1.867 122.820 121.300 -0.579 0.000 2.304 226 W HA -0.249 4.410 4.660 -0.002 0.000 0.315 226 W C 0.054 176.549 176.519 -0.041 0.000 1.233 226 W CA 1.791 58.903 57.345 -0.388 0.000 1.261 226 W CB -0.087 28.791 29.460 -0.970 0.000 1.150 226 W HN 0.148 nan 8.180 nan 0.000 0.494 227 D N -0.360 120.058 120.400 0.030 0.000 2.149 227 D HA -0.170 4.469 4.640 -0.002 0.000 0.198 227 D C 2.125 178.370 176.300 -0.091 0.000 0.990 227 D CA 2.346 56.346 54.000 -0.000 0.000 0.839 227 D CB -0.743 40.074 40.800 0.027 0.000 0.948 227 D HN 0.131 nan 8.370 nan 0.000 0.460 228 T N -0.431 114.053 114.554 -0.116 0.000 2.708 228 T HA -0.172 4.177 4.350 -0.002 0.000 0.266 228 T C 1.685 176.128 174.700 -0.430 0.000 1.037 228 T CA 1.051 62.972 62.100 -0.298 0.000 1.146 228 T CB -0.477 68.183 68.868 -0.346 0.000 0.865 228 T HN 0.322 nan 8.240 nan 0.000 0.435 229 W N 0.889 122.039 121.300 -0.251 0.000 2.374 229 W HA 0.048 4.706 4.660 -0.002 0.000 0.288 229 W C 2.135 178.519 176.519 -0.226 0.000 1.218 229 W CA -0.138 57.072 57.345 -0.224 0.000 1.245 229 W CB -0.517 28.797 29.460 -0.242 0.000 1.126 229 W HN 0.113 nan 8.180 nan 0.000 0.545 230 L N 0.150 121.269 121.223 -0.173 0.000 2.017 230 L HA -0.188 4.150 4.340 -0.002 0.000 0.208 230 L C 2.176 178.999 176.870 -0.078 0.000 1.073 230 L CA 2.106 56.879 54.840 -0.112 0.000 0.745 230 L CB -1.684 40.336 42.059 -0.066 0.000 0.894 230 L HN -0.002 nan 8.230 nan 0.000 0.432 231 T N -1.137 113.347 114.554 -0.117 0.000 2.684 231 T HA -0.278 4.071 4.350 -0.002 0.000 0.267 231 T C 1.694 176.301 174.700 -0.155 0.000 1.036 231 T CA 1.796 63.816 62.100 -0.134 0.000 1.148 231 T CB -0.538 68.228 68.868 -0.170 0.000 0.863 231 T HN 0.413 nan 8.240 nan 0.000 0.436 232 Y N 2.374 122.495 120.300 -0.298 0.000 2.081 232 Y HA -0.158 4.391 4.550 -0.002 0.000 0.280 232 Y C 2.526 178.395 175.900 -0.052 0.000 1.163 232 Y CA 1.206 59.169 58.100 -0.229 0.000 1.135 232 Y CB -0.913 37.354 38.460 -0.323 0.000 0.970 232 Y HN 0.165 nan 8.280 nan 0.000 0.498 233 A N 0.318 122.948 122.820 -0.317 0.000 1.902 233 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 233 A C 2.117 179.542 177.584 -0.266 0.000 1.181 233 A CA 2.063 53.896 52.037 -0.341 0.000 0.623 233 A CB -0.730 18.255 19.000 -0.025 0.000 0.818 233 A HN 0.732 nan 8.150 nan 0.000 0.443 234 Q N -1.389 118.310 119.800 -0.168 0.000 2.269 234 Q HA -0.041 4.298 4.340 -0.002 0.000 0.201 234 Q C 1.862 177.793 176.000 -0.116 0.000 0.946 234 Q CA 1.564 57.304 55.803 -0.106 0.000 0.877 234 Q CB 0.055 28.758 28.738 -0.059 0.000 0.963 234 Q HN 0.869 nan 8.270 nan 0.000 0.472 235 T N -4.716 109.748 114.554 -0.151 0.000 2.954 235 T HA 0.196 4.545 4.350 -0.002 0.000 0.252 235 T C 1.535 176.165 174.700 -0.117 0.000 0.983 235 T CA -0.005 62.029 62.100 -0.110 0.000 0.941 235 T CB 0.264 69.082 68.868 -0.083 0.000 1.141 235 T HN -0.019 nan 8.240 nan 0.000 0.500 236 V N 0.961 120.759 119.914 -0.195 0.000 2.911 236 V HA 0.335 4.454 4.120 -0.002 0.000 0.237 236 V C 1.329 177.316 176.094 -0.179 0.000 1.156 236 V CA 0.368 62.593 62.300 -0.125 0.000 1.180 236 V CB 0.298 32.142 31.823 0.036 0.000 0.932 236 V HN 0.508 nan 8.190 nan 0.000 0.483 237 S N 1.753 117.150 115.700 -0.505 0.000 2.596 237 S HA 0.013 4.482 4.470 -0.002 0.000 0.298 237 S C -1.183 173.345 174.600 -0.119 0.000 1.255 237 S CA -0.701 57.283 58.200 -0.360 0.000 1.083 237 S CB 0.834 63.697 63.200 -0.561 0.000 0.837 237 S HN 0.154 nan 8.310 nan 0.000 0.499 238 P HA -0.102 nan 4.420 nan 0.000 0.216 238 P C 0.128 177.422 177.300 -0.010 0.000 1.150 238 P CA 0.903 63.999 63.100 -0.005 0.000 0.843 238 P CB 0.019 31.733 31.700 0.022 0.000 0.787 239 N N 0.235 118.935 118.700 0.001 0.000 2.439 239 N HA -0.005 4.734 4.740 -0.002 0.000 0.243 239 N C 0.851 176.346 175.510 -0.024 0.000 1.088 239 N CA 0.127 53.178 53.050 0.002 0.000 0.940 239 N CB -0.014 38.487 38.487 0.025 0.000 1.180 239 N HN -0.227 nan 8.380 nan 0.000 0.505 240 K N 1.969 122.352 120.400 -0.029 0.000 2.362 240 K HA 0.013 4.332 4.320 -0.002 0.000 0.200 240 K C 0.192 176.783 176.600 -0.014 0.000 1.046 240 K CA 0.647 56.908 56.287 -0.043 0.000 0.952 240 K CB 0.067 32.546 32.500 -0.034 0.000 0.753 240 K HN 0.603 nan 8.250 nan 0.000 0.466 241 N N 0.959 119.667 118.700 0.013 0.000 2.314 241 N HA 0.023 4.762 4.740 -0.002 0.000 0.200 241 N C 0.608 176.159 175.510 0.068 0.000 1.135 241 N CA -0.109 52.967 53.050 0.042 0.000 0.835 241 N CB 0.546 39.061 38.487 0.046 0.000 0.989 241 N HN 0.207 nan 8.380 nan 0.000 0.478 242 I N 1.814 122.422 120.570 0.062 0.000 2.880 242 I HA -0.136 4.033 4.170 -0.002 0.000 0.296 242 I C -0.107 176.112 176.117 0.170 0.000 1.220 242 I CA 0.419 61.788 61.300 0.114 0.000 1.435 242 I CB 0.489 38.573 38.000 0.140 0.000 1.339 242 I HN -0.219 nan 8.210 nan 0.000 0.583 243 K N 8.614 129.170 120.400 0.260 0.000 2.213 243 K HA 0.438 4.757 4.320 -0.002 0.000 0.270 243 K C -0.888 175.905 176.600 0.321 0.000 1.002 243 K CA -0.480 55.975 56.287 0.279 0.000 0.868 243 K CB 1.436 34.152 32.500 0.360 0.000 1.093 243 K HN 0.560 nan 8.250 nan 0.000 0.454 244 L N 3.760 125.111 121.223 0.213 0.000 2.292 244 L HA 0.418 4.757 4.340 -0.002 0.000 0.284 244 L C -0.299 176.752 176.870 0.302 0.000 1.065 244 L CA -0.633 54.361 54.840 0.257 0.000 0.806 244 L CB 0.209 42.296 42.059 0.047 0.000 1.175 244 L HN 0.326 nan 8.230 nan 0.000 0.431 245 F N 2.925 123.078 119.950 0.339 0.000 2.469 245 F HA 0.333 4.859 4.527 -0.002 0.000 0.332 245 F C 0.065 176.262 175.800 0.662 0.000 1.103 245 F CA -0.786 57.469 58.000 0.426 0.000 0.979 245 F CB 1.717 40.981 39.000 0.439 0.000 1.137 245 F HN 0.221 nan 8.300 nan 0.000 0.463 246 L N 3.834 125.544 121.223 0.811 0.000 2.433 246 L HA 0.451 4.790 4.340 -0.002 0.000 0.284 246 L C 0.331 177.593 176.870 0.653 0.000 1.120 246 L CA 0.135 55.437 54.840 0.769 0.000 0.879 246 L CB -0.480 41.832 42.059 0.420 0.000 1.232 246 L HN 0.623 nan 8.230 nan 0.000 0.454 247 G N 6.497 115.733 108.800 0.726 0.000 2.339 247 G HA2 0.551 4.510 3.960 -0.002 0.000 0.287 247 G HA3 0.551 4.510 3.960 -0.002 0.000 0.287 247 G C -0.909 174.367 174.900 0.627 0.000 1.163 247 G CA -0.479 44.967 45.100 0.578 0.000 0.872 247 G HN 0.582 nan 8.290 nan 0.000 0.464 248 L N 3.054 124.553 121.223 0.460 0.000 2.393 248 L HA 0.429 4.767 4.340 -0.002 0.000 0.260 248 L C -2.403 174.427 176.870 -0.066 0.000 1.002 248 L CA -2.344 52.654 54.840 0.264 0.000 0.818 248 L CB 3.206 45.422 42.059 0.262 0.000 1.369 248 L HN 0.307 nan 8.230 nan 0.000 0.412 249 P HA 0.095 nan 4.420 nan 0.000 0.271 249 P C 0.369 177.668 177.300 -0.002 0.000 1.218 249 P CA -0.123 62.814 63.100 -0.271 0.000 0.780 249 P CB 0.836 32.381 31.700 -0.258 0.000 0.901 250 G N 0.182 108.955 108.800 -0.044 0.000 2.683 250 G HA2 0.184 4.143 3.960 -0.002 0.000 0.213 250 G HA3 0.184 4.143 3.960 -0.002 0.000 0.213 250 G C 0.307 175.019 174.900 -0.312 0.000 1.142 250 G CA 0.726 45.802 45.100 -0.040 0.000 0.793 250 G HN 0.717 nan 8.290 nan 0.000 0.534 251 S N -2.590 112.815 115.700 -0.491 0.000 2.671 251 S HA 0.623 5.091 4.470 -0.002 0.000 0.270 251 S C 0.971 175.032 174.600 -0.898 0.000 1.166 251 S CA 0.591 58.267 58.200 -0.875 0.000 0.868 251 S CB 0.595 63.521 63.200 -0.457 0.000 1.190 251 S HN 0.686 nan 8.310 nan 0.000 0.494 252 A N 1.225 123.602 122.820 -0.738 0.000 1.821 252 A HA 0.365 4.684 4.320 -0.002 0.000 0.215 252 A C 1.886 179.323 177.584 -0.244 0.000 1.214 252 A CA 2.575 54.279 52.037 -0.555 0.000 0.608 252 A CB -1.714 17.088 19.000 -0.329 0.000 0.862 252 A HN 2.120 nan 8.150 nan 0.000 0.448 253 S N -2.968 112.643 115.700 -0.149 0.000 2.260 253 S HA -0.332 4.137 4.470 -0.002 0.000 0.243 253 S C 1.649 176.202 174.600 -0.078 0.000 1.065 253 S CA 2.091 60.208 58.200 -0.138 0.000 2.199 253 S CB -1.957 61.142 63.200 -0.170 0.000 1.307 253 S HN 1.913 nan 8.310 nan 0.000 0.497 254 A N 1.235 123.991 122.820 -0.107 0.000 2.123 254 A HA 0.702 5.021 4.320 -0.002 0.000 0.214 254 A C 0.789 178.442 177.584 0.115 0.000 1.152 254 A CA 1.626 53.675 52.037 0.020 0.000 0.728 254 A CB -0.248 18.739 19.000 -0.022 0.000 0.814 254 A HN 1.801 nan 8.150 nan 0.000 0.464 255 A N -2.675 120.165 122.820 0.033 0.000 2.574 255 A HA 0.555 4.874 4.320 -0.002 0.000 0.297 255 A C 0.984 178.612 177.584 0.072 0.000 1.062 255 A CA 0.089 52.170 52.037 0.073 0.000 0.686 255 A CB 0.115 19.150 19.000 0.059 0.000 1.285 255 A HN 0.655 nan 8.150 nan 0.000 0.403 256 G N 0.292 109.147 108.800 0.092 0.000 2.440 256 G HA2 0.230 4.188 3.960 -0.002 0.000 0.218 256 G HA3 0.230 4.188 3.960 -0.002 0.000 0.218 256 G C 0.844 175.798 174.900 0.089 0.000 1.154 256 G CA 1.704 46.850 45.100 0.075 0.000 0.767 256 G HN 1.818 nan 8.290 nan 0.000 0.552 257 S N -2.739 113.038 115.700 0.128 0.000 2.569 257 S HA 0.533 5.002 4.470 -0.002 0.000 0.280 257 S C 0.416 175.129 174.600 0.188 0.000 1.111 257 S CA 0.497 58.781 58.200 0.139 0.000 0.887 257 S CB 1.615 64.892 63.200 0.129 0.000 1.095 257 S HN 1.658 nan 8.310 nan 0.000 0.476 258 G N 1.368 110.268 108.800 0.168 0.000 2.179 258 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.220 258 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.220 258 G C -0.103 174.884 174.900 0.146 0.000 0.990 258 G CA 0.081 45.292 45.100 0.184 0.000 0.646 258 G HN 1.277 nan 8.290 nan 0.000 0.517 259 Y N 1.432 121.728 120.300 -0.007 0.000 2.526 259 Y HA 0.542 5.091 4.550 -0.002 0.000 0.330 259 Y C 0.592 176.468 175.900 -0.040 0.000 1.156 259 Y CA -0.176 57.881 58.100 -0.072 0.000 1.419 259 Y CB 0.279 38.666 38.460 -0.123 0.000 1.250 259 Y HN 0.192 nan 8.280 nan 0.000 0.540 260 I N 5.603 125.732 120.570 -0.735 0.000 2.441 260 I HA 0.185 4.354 4.170 -0.002 0.000 0.295 260 I C 0.409 176.070 176.117 -0.761 0.000 0.994 260 I CA -0.404 60.555 61.300 -0.567 0.000 1.144 260 I CB 2.041 39.911 38.000 -0.216 0.000 1.314 260 I HN 0.758 nan 8.210 nan 0.000 0.445 261 S N 0.705 116.135 115.700 -0.450 0.000 2.559 261 S HA 0.227 4.696 4.470 -0.002 0.000 0.226 261 S C -0.049 174.502 174.600 -0.082 0.000 1.000 261 S CA -0.480 57.599 58.200 -0.202 0.000 0.948 261 S CB -0.192 62.929 63.200 -0.133 0.000 0.870 261 S HN 0.580 nan 8.310 nan 0.000 0.497 262 D N 2.895 123.234 120.400 -0.101 0.000 2.347 262 D HA 0.334 4.973 4.640 -0.002 0.000 0.235 262 D C 1.250 177.502 176.300 -0.079 0.000 1.149 262 D CA 0.071 54.025 54.000 -0.077 0.000 0.850 262 D CB 1.658 42.410 40.800 -0.080 0.000 1.061 262 D HN 0.309 nan 8.370 nan 0.000 0.487 263 T N -0.310 114.206 114.554 -0.064 0.000 3.023 263 T HA -0.025 4.324 4.350 -0.002 0.000 0.266 263 T C 1.351 176.003 174.700 -0.080 0.000 1.093 263 T CA 0.564 62.620 62.100 -0.075 0.000 1.129 263 T CB 0.052 68.882 68.868 -0.062 0.000 0.899 263 T HN 0.309 nan 8.240 nan 0.000 0.491 264 S N 1.038 116.696 115.700 -0.070 0.000 3.938 264 S HA -0.241 4.227 4.470 -0.002 0.000 0.624 264 S C 0.989 175.534 174.600 -0.092 0.000 2.186 264 S CA 1.344 59.499 58.200 -0.074 0.000 4.144 264 S CB -1.482 61.676 63.200 -0.070 0.000 0.230 264 S HN 0.664 nan 8.310 nan 0.000 0.755 265 L N 2.111 123.269 121.223 -0.108 0.000 2.275 265 L HA 0.191 4.529 4.340 -0.002 0.000 0.215 265 L C 2.318 179.089 176.870 -0.166 0.000 1.119 265 L CA 1.477 56.235 54.840 -0.137 0.000 0.790 265 L CB -0.958 41.005 42.059 -0.160 0.000 0.919 265 L HN 0.539 nan 8.230 nan 0.000 0.443 266 L N -0.538 120.594 121.223 -0.150 0.000 2.017 266 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 266 L C 2.740 179.515 176.870 -0.159 0.000 1.073 266 L CA 1.295 56.038 54.840 -0.161 0.000 0.745 266 L CB -0.502 41.474 42.059 -0.140 0.000 0.894 266 L HN 0.333 nan 8.230 nan 0.000 0.432 267 E N 0.039 120.160 120.200 -0.131 0.000 2.023 267 E HA -0.223 4.126 4.350 -0.002 0.000 0.196 267 E C 2.305 178.823 176.600 -0.137 0.000 1.003 267 E CA 1.956 58.283 56.400 -0.121 0.000 0.809 267 E CB 0.005 29.649 29.700 -0.094 0.000 0.755 267 E HN 0.535 nan 8.360 nan 0.000 0.449 268 S N 0.259 115.880 115.700 -0.131 0.000 2.356 268 S HA -0.149 4.320 4.470 -0.002 0.000 0.223 268 S C 2.187 176.682 174.600 -0.175 0.000 1.032 268 S CA 1.606 59.726 58.200 -0.132 0.000 1.005 268 S CB -0.879 62.257 63.200 -0.106 0.000 0.867 268 S HN 0.151 nan 8.310 nan 0.000 0.449 269 T N 3.404 117.833 114.554 -0.209 0.000 2.597 269 T HA -0.120 4.228 4.350 -0.002 0.000 0.267 269 T C 1.759 176.245 174.700 -0.357 0.000 1.053 269 T CA 1.940 63.869 62.100 -0.285 0.000 1.165 269 T CB -0.783 67.873 68.868 -0.354 0.000 0.863 269 T HN 0.366 nan 8.240 nan 0.000 0.427 270 I N 1.369 121.748 120.570 -0.318 0.000 2.145 270 I HA -0.287 3.882 4.170 -0.002 0.000 0.244 270 I C 2.909 178.784 176.117 -0.403 0.000 1.075 270 I CA 1.441 62.516 61.300 -0.375 0.000 1.332 270 I CB -0.560 37.309 38.000 -0.218 0.000 1.033 270 I HN 0.246 nan 8.210 nan 0.000 0.410 271 A N 0.509 123.169 122.820 -0.266 0.000 1.883 271 A HA -0.266 4.053 4.320 -0.002 0.000 0.217 271 A C 1.944 179.384 177.584 -0.240 0.000 1.186 271 A CA 2.257 54.165 52.037 -0.216 0.000 0.624 271 A CB -0.723 18.191 19.000 -0.144 0.000 0.822 271 A HN 0.383 nan 8.150 nan 0.000 0.444 272 D N 0.111 120.368 120.400 -0.239 0.000 2.158 272 D HA -0.180 4.459 4.640 -0.002 0.000 0.197 272 D C 1.815 177.933 176.300 -0.302 0.000 0.995 272 D CA 1.907 55.779 54.000 -0.212 0.000 0.846 272 D CB -0.390 40.316 40.800 -0.158 0.000 0.941 272 D HN 0.772 nan 8.370 nan 0.000 0.456 273 I N -2.969 117.273 120.570 -0.546 0.000 3.645 273 I HA 0.293 4.461 4.170 -0.002 0.000 0.300 273 I C 1.853 177.525 176.117 -0.741 0.000 1.260 273 I CA 0.158 60.998 61.300 -0.768 0.000 1.365 273 I CB 0.065 37.142 38.000 -1.539 0.000 1.077 273 I HN -0.177 nan 8.210 nan 0.000 0.439 274 A N 1.767 124.120 122.820 -0.779 0.000 2.235 274 A HA -0.023 4.296 4.320 -0.002 0.000 0.208 274 A C 2.405 179.917 177.584 -0.119 0.000 1.172 274 A CA 1.166 52.859 52.037 -0.572 0.000 0.786 274 A CB -0.687 18.070 19.000 -0.405 0.000 0.804 274 A HN 0.648 nan 8.150 nan 0.000 0.479 275 S N -0.852 114.788 115.700 -0.101 0.000 2.414 275 S HA 0.026 4.495 4.470 -0.002 0.000 0.227 275 S C 1.200 175.835 174.600 0.059 0.000 1.022 275 S CA 0.729 58.923 58.200 -0.011 0.000 0.958 275 S CB -0.517 62.670 63.200 -0.021 0.000 0.797 275 S HN 0.417 nan 8.310 nan 0.000 0.493 276 S N 1.628 117.393 115.700 0.109 0.000 2.580 276 S HA 0.316 4.785 4.470 -0.002 0.000 0.274 276 S C 1.356 176.070 174.600 0.189 0.000 1.329 276 S CA -0.006 58.290 58.200 0.161 0.000 1.036 276 S CB 0.972 64.311 63.200 0.232 0.000 0.919 276 S HN 0.603 nan 8.310 nan 0.000 0.515 277 S N 3.263 119.049 115.700 0.143 0.000 2.469 277 S HA -0.055 4.414 4.470 -0.002 0.000 0.238 277 S C 1.546 176.239 174.600 0.155 0.000 0.998 277 S CA 1.129 59.407 58.200 0.131 0.000 0.957 277 S CB -0.357 62.898 63.200 0.092 0.000 0.764 277 S HN 0.577 nan 8.310 nan 0.000 0.514 278 S N 0.672 116.487 115.700 0.192 0.000 2.527 278 S HA 0.279 4.748 4.470 -0.002 0.000 0.222 278 S C 0.111 174.888 174.600 0.295 0.000 0.985 278 S CA -0.290 58.032 58.200 0.203 0.000 0.921 278 S CB -0.381 62.921 63.200 0.170 0.000 0.772 278 S HN 0.653 nan 8.310 nan 0.000 0.529 279 F N 2.319 122.384 119.950 0.192 0.000 2.445 279 F HA 0.536 5.061 4.527 -0.002 0.000 0.359 279 F C 1.112 176.895 175.800 -0.028 0.000 1.101 279 F CA -1.121 56.994 58.000 0.192 0.000 1.177 279 F CB 0.630 39.724 39.000 0.158 0.000 1.110 279 F HN 0.010 nan 8.300 nan 0.000 0.522 280 G N 2.921 111.227 108.800 -0.823 0.000 2.796 280 G HA2 0.453 4.411 3.960 -0.002 0.000 0.210 280 G HA3 0.453 4.411 3.960 -0.002 0.000 0.210 280 G C 0.545 174.469 174.900 -1.627 0.000 1.146 280 G CA 0.393 44.805 45.100 -1.147 0.000 0.779 280 G HN 1.325 nan 8.290 nan 0.000 0.535 281 G N -0.580 106.950 108.800 -2.116 0.000 2.250 281 G HA2 0.069 4.028 3.960 -0.002 0.000 0.252 281 G HA3 0.069 4.028 3.960 -0.002 0.000 0.252 281 G C -1.367 173.327 174.900 -0.343 0.000 1.325 281 G CA -0.642 43.745 45.100 -1.188 0.000 1.091 281 G HN 0.327 nan 8.290 nan 0.000 0.476 282 I N 1.333 121.983 120.570 0.133 0.000 2.530 282 I HA 0.667 4.836 4.170 -0.002 0.000 0.297 282 I C 0.449 176.794 176.117 0.380 0.000 1.011 282 I CA -0.802 60.683 61.300 0.309 0.000 1.107 282 I CB 1.984 40.087 38.000 0.171 0.000 1.285 282 I HN 0.968 nan 8.210 nan 0.000 0.436 283 A N 7.246 130.298 122.820 0.387 0.000 2.355 283 A HA 0.881 5.200 4.320 -0.002 0.000 0.317 283 A C -1.093 176.633 177.584 0.235 0.000 1.094 283 A CA -0.464 51.693 52.037 0.200 0.000 0.764 283 A CB 1.094 20.228 19.000 0.223 0.000 1.230 283 A HN 0.656 nan 8.150 nan 0.000 0.448 284 L N 2.133 123.454 121.223 0.163 0.000 2.362 284 L HA 0.452 4.791 4.340 -0.002 0.000 0.275 284 L C -0.754 176.275 176.870 0.266 0.000 0.998 284 L CA -0.394 54.561 54.840 0.192 0.000 0.820 284 L CB 1.914 44.033 42.059 0.099 0.000 1.270 284 L HN 0.841 nan 8.230 nan 0.000 0.415 285 W N 5.622 126.951 121.300 0.049 0.000 2.278 285 W HA 0.310 4.969 4.660 -0.002 0.000 0.317 285 W C -1.235 175.257 176.519 -0.044 0.000 1.030 285 W CA -0.352 56.998 57.345 0.007 0.000 1.334 285 W CB 1.413 30.852 29.460 -0.036 0.000 1.215 285 W HN 0.710 nan 8.180 nan 0.000 0.405 286 D N 2.678 122.760 120.400 -0.530 0.000 2.758 286 D HA 0.483 5.121 4.640 -0.002 0.000 0.279 286 D C 0.836 176.963 176.300 -0.288 0.000 1.111 286 D CA -0.299 53.351 54.000 -0.583 0.000 1.109 286 D CB 0.649 40.710 40.800 -1.232 0.000 1.428 286 D HN 0.214 nan 8.370 nan 0.000 0.586 287 A N 0.162 122.816 122.820 -0.277 0.000 1.877 287 A HA -0.139 4.180 4.320 -0.002 0.000 0.216 287 A C 2.119 179.565 177.584 -0.232 0.000 1.186 287 A CA 3.205 55.101 52.037 -0.234 0.000 0.620 287 A CB -1.409 17.228 19.000 -0.605 0.000 0.822 287 A HN 0.713 nan 8.150 nan 0.000 0.443 288 S N -0.637 114.873 115.700 -0.317 0.000 2.387 288 S HA -0.270 4.199 4.470 -0.002 0.000 0.230 288 S C 1.950 176.539 174.600 -0.018 0.000 1.035 288 S CA 1.629 59.767 58.200 -0.103 0.000 1.014 288 S CB -0.504 62.615 63.200 -0.136 0.000 0.836 288 S HN 0.615 nan 8.310 nan 0.000 0.466 289 Q N 1.337 121.078 119.800 -0.099 0.000 2.033 289 Q HA 0.179 4.518 4.340 -0.002 0.000 0.196 289 Q C 2.738 178.734 176.000 -0.007 0.000 0.970 289 Q CA 1.513 57.268 55.803 -0.080 0.000 0.828 289 Q CB -0.904 27.741 28.738 -0.154 0.000 0.895 289 Q HN 0.723 nan 8.270 nan 0.000 0.440 290 A N -0.077 122.761 122.820 0.030 0.000 2.015 290 A HA -0.101 4.218 4.320 -0.002 0.000 0.219 290 A C 1.766 179.365 177.584 0.025 0.000 1.163 290 A CA 0.942 53.020 52.037 0.068 0.000 0.646 290 A CB -0.557 18.469 19.000 0.043 0.000 0.806 290 A HN 0.236 nan 8.150 nan 0.000 0.448 291 F N 0.331 120.315 119.950 0.057 0.000 2.416 291 F HA -0.046 4.480 4.527 -0.002 0.000 0.296 291 F C 2.772 178.642 175.800 0.116 0.000 1.099 291 F CA 1.367 59.445 58.000 0.130 0.000 1.427 291 F CB 0.099 39.265 39.000 0.277 0.000 1.079 291 F HN 0.336 nan 8.300 nan 0.000 0.536 292 S N -1.053 114.795 115.700 0.246 0.000 2.456 292 S HA -0.003 4.466 4.470 -0.002 0.000 0.224 292 S C 0.871 175.518 174.600 0.078 0.000 1.035 292 S CA -0.134 58.154 58.200 0.147 0.000 0.940 292 S CB -0.661 62.605 63.200 0.110 0.000 0.799 292 S HN 0.213 nan 8.310 nan 0.000 0.508 293 N N 3.094 121.822 118.700 0.048 0.000 2.438 293 N HA 0.079 4.817 4.740 -0.002 0.000 0.267 293 N C -0.889 174.667 175.510 0.076 0.000 1.222 293 N CA 0.314 53.370 53.050 0.010 0.000 0.930 293 N CB 0.141 38.575 38.487 -0.090 0.000 1.083 293 N HN 0.457 nan 8.380 nan 0.000 0.476 294 E N 3.367 123.605 120.200 0.063 0.000 2.195 294 E HA 0.623 4.971 4.350 -0.002 0.000 0.271 294 E C -0.390 176.265 176.600 0.091 0.000 0.923 294 E CA -0.698 55.749 56.400 0.080 0.000 0.790 294 E CB 1.693 31.426 29.700 0.055 0.000 1.155 294 E HN 0.454 nan 8.360 nan 0.000 0.402 298 E N 0.229 120.448 120.200 0.031 0.000 2.210 298 E HA 0.562 4.911 4.350 -0.002 0.000 0.266 298 E C -2.570 174.051 176.600 0.035 0.000 0.883 298 E CA -2.156 54.257 56.400 0.021 0.000 0.761 298 E CB 2.651 32.353 29.700 0.003 0.000 1.156 298 E HN 0.124 nan 8.360 nan 0.000 0.412 299 P HA -0.081 nan 4.420 nan 0.000 0.264 299 P C -0.308 177.001 177.300 0.015 0.000 1.183 299 P CA 0.336 63.451 63.100 0.025 0.000 0.763 299 P CB 0.244 31.931 31.700 -0.021 0.000 0.807 300 Y N 4.329 124.590 120.300 -0.065 0.000 2.151 300 Y HA -0.243 4.306 4.550 -0.002 0.000 0.284 300 Y C 2.209 178.035 175.900 -0.123 0.000 1.166 300 Y CA 1.791 59.860 58.100 -0.052 0.000 1.163 300 Y CB -0.780 37.688 38.460 0.012 0.000 0.974 300 Y HN 0.145 nan 8.280 nan 0.000 0.511 301 V N 0.238 120.031 119.914 -0.202 0.000 2.469 301 V HA -0.297 3.822 4.120 -0.002 0.000 0.251 301 V C 2.218 178.114 176.094 -0.329 0.000 1.064 301 V CA 2.552 64.629 62.300 -0.373 0.000 1.066 301 V CB -0.453 30.922 31.823 -0.747 0.000 0.667 301 V HN 0.623 nan 8.190 nan 0.000 0.461 302 E N -0.335 119.706 120.200 -0.265 0.000 2.072 302 E HA -0.164 4.184 4.350 -0.002 0.000 0.190 302 E C 2.123 178.626 176.600 -0.162 0.000 0.982 302 E CA 1.604 57.900 56.400 -0.174 0.000 0.803 302 E CB -0.252 29.383 29.700 -0.110 0.000 0.755 302 E HN 0.706 nan 8.360 nan 0.000 0.453 303 I N 0.867 121.322 120.570 -0.192 0.000 2.208 303 I HA -0.312 3.857 4.170 -0.002 0.000 0.245 303 I C 2.307 178.283 176.117 -0.234 0.000 1.097 303 I CA 1.064 62.244 61.300 -0.200 0.000 1.363 303 I CB -0.219 37.646 38.000 -0.225 0.000 1.051 303 I HN 0.229 nan 8.210 nan 0.000 0.413 304 L N 0.126 121.158 121.223 -0.319 0.000 2.131 304 L HA -0.156 4.183 4.340 -0.002 0.000 0.206 304 L C 2.572 179.349 176.870 -0.154 0.000 1.087 304 L CA 0.844 55.526 54.840 -0.263 0.000 0.767 304 L CB -0.477 41.392 42.059 -0.316 0.000 0.917 304 L HN 0.119 nan 8.230 nan 0.000 0.441 305 K N 0.794 121.105 120.400 -0.148 0.000 2.063 305 K HA -0.184 4.135 4.320 -0.002 0.000 0.208 305 K C 1.820 178.376 176.600 -0.073 0.000 1.048 305 K CA 1.649 57.878 56.287 -0.096 0.000 0.928 305 K CB -0.185 32.259 32.500 -0.094 0.000 0.713 305 K HN 0.188 nan 8.250 nan 0.000 0.442 306 N N 0.124 118.774 118.700 -0.084 0.000 2.270 306 N HA -0.049 4.690 4.740 -0.002 0.000 0.181 306 N C 1.673 177.146 175.510 -0.062 0.000 1.016 306 N CA 0.959 53.971 53.050 -0.064 0.000 0.870 306 N CB -0.108 38.340 38.487 -0.064 0.000 0.979 306 N HN 0.183 nan 8.380 nan 0.000 0.431 307 L N 0.478 121.653 121.223 -0.080 0.000 2.093 307 L HA -0.072 4.267 4.340 -0.002 0.000 0.208 307 L C 2.136 178.978 176.870 -0.046 0.000 1.085 307 L CA 0.684 55.480 54.840 -0.074 0.000 0.755 307 L CB -0.347 41.652 42.059 -0.101 0.000 0.904 307 L HN 0.133 nan 8.230 nan 0.000 0.435 308 L N -0.528 120.678 121.223 -0.029 0.000 2.017 308 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 308 L C 2.860 179.738 176.870 0.014 0.000 1.073 308 L CA 2.045 56.896 54.840 0.019 0.000 0.745 308 L CB -0.963 41.112 42.059 0.026 0.000 0.894 308 L HN 0.453 nan 8.230 nan 0.000 0.432 309 T N -3.388 111.162 114.554 -0.007 0.000 2.777 309 T HA -0.172 4.177 4.350 -0.002 0.000 0.266 309 T C 2.042 176.737 174.700 -0.009 0.000 1.040 309 T CA 1.328 63.425 62.100 -0.005 0.000 1.141 309 T CB -0.552 68.309 68.868 -0.012 0.000 0.868 309 T HN 0.421 nan 8.240 nan 0.000 0.444 310 S N 2.229 117.917 115.700 -0.020 0.000 2.395 310 S HA 0.249 4.718 4.470 -0.002 0.000 0.225 310 S C 2.447 177.030 174.600 -0.027 0.000 1.027 310 S CA 0.641 58.826 58.200 -0.024 0.000 0.965 310 S CB -0.824 62.357 63.200 -0.032 0.000 0.812 310 S HN 0.686 nan 8.310 nan 0.000 0.482 311 A N 1.622 124.423 122.820 -0.032 0.000 2.121 311 A HA 0.397 4.715 4.320 -0.002 0.000 0.218 311 A C 1.689 179.258 177.584 -0.025 0.000 1.154 311 A CA 1.077 53.089 52.037 -0.042 0.000 0.679 311 A CB -1.590 17.371 19.000 -0.066 0.000 0.795 311 A HN 0.885 nan 8.150 nan 0.000 0.458 312 S N 0.000 115.699 115.700 -0.001 0.000 2.498 312 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 312 S CA 0.000 58.212 58.200 0.020 0.000 1.107 312 S CB 0.000 nan 63.200 nan 0.000 0.593 312 S HN 0.000 nan 8.310 nan 0.000 0.517