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 3pc3_1_A DATA FIRST_RESID 7 DATA SEQUENCE YERPADFIDP GKPSKCKWHL GTAEKSPHIH RGIAHRQQIT PNILEVIGCT DATA SEQUENCE PLVKLNNIPA SDGIECEMYA KCEFLNPGGS VKDRIGYRMV QDAEEQGLLK DATA SEQUENCE PGYTIIEPTS GNTGIGLAMA CAVKGYKCII VMPEKMSNEK VSALRTLGAK DATA SEQUENCE IIRTPTEAAY DSPEGLIYVA QQLQRETPNS IVLDQYRNAG NPLAHYDGTA DATA SEQUENCE AEILWQLDNK VDMIVVSAGT AGTISGIGRK IKEQVPSCQI VGVDPYGSIL DATA SEQUENCE ARPAELNKTD VQFYEVEGIG YDFPPTVFDD TVVDVWTKIG DSDCFPMSRR DATA SEQUENCE LNAEEGLLCG GSSGGAMHAA LEHARKLKKG QRCVVILPDG IRNYMTKFVS DATA SEQUENCE DNWMEARNFK EPVNEHGHWW WSLAIAELEL PAPPVILKSD ATVGEAIALM DATA SEQUENCE KKHRVDQLPV VDQDDGSVLG VVGQETLITQ IVSMNRQQSD PAIKALNKRV DATA SEQUENCE IRLNESEILG KLARVLEVDP SVLILGKNPA GKVELKALAT KLDVTTFIAA DATA SEQUENCE GKQK 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 7 Y HA 0.000 nan 4.550 nan 0.000 0.201 7 Y C 0.000 175.831 175.900 -0.114 0.000 1.272 7 Y CA 0.000 58.046 58.100 -0.090 0.000 1.940 7 Y CB 0.000 38.396 38.460 -0.107 0.000 1.050 8 E N 2.289 122.462 120.200 -0.045 0.000 2.218 8 E HA 0.269 4.621 4.350 0.003 0.000 0.263 8 E C -1.207 175.342 176.600 -0.084 0.000 0.879 8 E CA -1.048 55.256 56.400 -0.161 0.000 0.762 8 E CB 1.965 31.594 29.700 -0.119 0.000 1.166 8 E HN 0.768 nan 8.360 nan 0.000 0.415 9 R N 4.567 124.971 120.500 -0.161 0.000 2.458 9 R HA 0.112 4.454 4.340 0.003 0.000 0.303 9 R C -2.092 174.048 176.300 -0.266 0.000 1.013 9 R CA -0.766 55.183 56.100 -0.253 0.000 1.026 9 R CB 0.129 30.246 30.300 -0.306 0.000 0.948 9 R HN 0.092 nan 8.270 nan 0.000 0.417 10 P HA 0.006 nan 4.420 nan 0.000 0.268 10 P C -0.190 177.045 177.300 -0.107 0.000 1.204 10 P CA 0.147 63.060 63.100 -0.312 0.000 0.768 10 P CB 1.133 32.374 31.700 -0.765 0.000 0.842 11 A N 3.427 126.224 122.820 -0.040 0.000 1.978 11 A HA -0.198 4.124 4.320 0.003 0.000 0.220 11 A C 1.347 178.972 177.584 0.068 0.000 1.170 11 A CA 2.034 54.079 52.037 0.013 0.000 0.636 11 A CB -0.947 18.061 19.000 0.013 0.000 0.810 11 A HN 0.649 nan 8.150 nan 0.000 0.448 12 D N -2.173 118.296 120.400 0.114 0.000 2.368 12 D HA 0.098 4.740 4.640 0.003 0.000 0.218 12 D C 0.231 176.672 176.300 0.235 0.000 1.112 12 D CA -0.702 53.392 54.000 0.158 0.000 0.834 12 D CB -0.812 40.084 40.800 0.160 0.000 0.953 12 D HN 0.251 nan 8.370 nan 0.000 0.505 13 F N 1.759 121.748 119.950 0.065 0.000 2.602 13 F HA 0.158 4.687 4.527 0.003 0.000 0.385 13 F C 0.181 176.016 175.800 0.058 0.000 1.063 13 F CA -0.356 57.690 58.000 0.076 0.000 1.233 13 F CB 0.312 39.252 39.000 -0.100 0.000 1.067 13 F HN -0.146 nan 8.300 nan 0.000 0.564 14 I N 6.168 126.427 120.570 -0.519 0.000 2.297 14 I HA 0.099 4.271 4.170 0.003 0.000 0.291 14 I C -0.162 175.482 176.117 -0.788 0.000 1.033 14 I CA -0.595 60.440 61.300 -0.442 0.000 1.253 14 I CB 0.594 38.444 38.000 -0.250 0.000 1.396 14 I HN 0.450 nan 8.210 nan 0.000 0.476 15 D N 9.727 129.886 120.400 -0.402 0.000 2.358 15 D HA 0.092 4.734 4.640 0.003 0.000 0.258 15 D C -1.443 174.776 176.300 -0.134 0.000 1.223 15 D CA -1.878 52.017 54.000 -0.175 0.000 0.886 15 D CB 1.431 42.300 40.800 0.115 0.000 1.120 15 D HN 0.291 nan 8.370 nan 0.000 0.482 16 P HA 0.089 nan 4.420 nan 0.000 0.245 16 P C 0.747 178.102 177.300 0.092 0.000 1.212 16 P CA 0.234 63.276 63.100 -0.096 0.000 0.774 16 P CB 0.488 31.991 31.700 -0.329 0.000 0.999 17 G N -0.380 108.460 108.800 0.067 0.000 3.519 17 G HA2 0.024 3.986 3.960 0.003 0.000 0.269 17 G HA3 0.024 3.986 3.960 0.003 0.000 0.269 17 G C 0.298 175.299 174.900 0.169 0.000 1.028 17 G CA -0.242 44.998 45.100 0.234 0.000 0.809 17 G HN 0.127 nan 8.290 nan 0.000 0.521 18 K N 2.012 122.485 120.400 0.123 0.000 2.419 18 K HA 0.152 4.474 4.320 0.003 0.000 0.282 18 K C -2.141 174.519 176.600 0.099 0.000 1.056 18 K CA -1.295 55.052 56.287 0.100 0.000 1.035 18 K CB 0.465 33.008 32.500 0.071 0.000 0.921 18 K HN -0.019 nan 8.250 nan 0.000 0.472 19 P HA -0.129 nan 4.420 nan 0.000 0.266 19 P C -0.558 176.785 177.300 0.071 0.000 1.186 19 P CA 0.236 63.382 63.100 0.076 0.000 0.767 19 P CB 0.655 32.390 31.700 0.058 0.000 0.820 20 S N 1.953 117.696 115.700 0.072 0.000 2.562 20 S HA 0.044 4.516 4.470 0.003 0.000 0.281 20 S C 0.899 175.543 174.600 0.073 0.000 1.333 20 S CA -0.078 58.167 58.200 0.075 0.000 1.052 20 S CB -0.027 63.220 63.200 0.078 0.000 0.884 20 S HN 0.257 nan 8.310 nan 0.000 0.506 21 K N 2.348 122.792 120.400 0.073 0.000 2.374 21 K HA 0.124 4.446 4.320 0.003 0.000 0.196 21 K C 0.567 177.220 176.600 0.089 0.000 1.023 21 K CA -0.237 56.092 56.287 0.070 0.000 1.103 21 K CB -0.141 32.393 32.500 0.056 0.000 0.848 21 K HN 0.680 nan 8.250 nan 0.000 0.528 22 C N 2.440 121.808 119.300 0.114 0.000 2.563 22 C HA 0.009 4.471 4.460 0.003 0.000 0.411 22 C C 1.336 176.431 174.990 0.175 0.000 1.386 22 C CA 0.111 59.225 59.018 0.160 0.000 1.703 22 C CB -0.018 27.830 27.740 0.180 0.000 2.596 22 C HN 0.365 nan 8.230 nan 0.000 0.605 23 K N 4.041 124.549 120.400 0.179 0.000 2.374 23 K HA 0.031 4.353 4.320 0.003 0.000 0.196 23 K C 0.160 176.909 176.600 0.248 0.000 1.023 23 K CA -0.096 56.299 56.287 0.181 0.000 1.103 23 K CB -0.103 32.469 32.500 0.119 0.000 0.848 23 K HN 0.880 nan 8.250 nan 0.000 0.528 24 W N 3.439 124.790 121.300 0.086 0.000 2.314 24 W HA -0.127 4.535 4.660 0.003 0.000 0.339 24 W C 0.278 176.868 176.519 0.119 0.000 1.293 24 W CA 1.026 58.396 57.345 0.042 0.000 1.288 24 W CB 0.245 29.714 29.460 0.015 0.000 1.186 24 W HN 0.322 nan 8.180 nan 0.000 0.566 25 H N 2.607 121.151 119.070 -0.877 0.000 3.042 25 H HA 0.446 5.004 4.556 0.004 0.000 0.346 25 H C -1.278 173.257 175.328 -1.322 0.000 1.294 25 H CA -1.475 53.950 56.048 -1.038 0.000 1.141 25 H CB 0.420 29.954 29.762 -0.380 0.000 1.872 25 H HN 0.395 nan 8.280 nan 0.000 0.541 26 L N 1.563 122.242 121.223 -0.907 0.000 2.490 26 L HA 0.257 4.599 4.340 0.003 0.000 0.274 26 L C 1.318 178.006 176.870 -0.303 0.000 1.201 26 L CA 1.266 55.798 54.840 -0.512 0.000 0.869 26 L CB 0.419 42.374 42.059 -0.174 0.000 1.123 26 L HN 1.218 nan 8.230 nan 0.000 0.484 27 G N 1.601 110.242 108.800 -0.264 0.000 2.162 27 G HA2 -0.296 3.667 3.960 0.003 0.000 0.260 27 G HA3 -0.296 3.667 3.960 0.003 0.000 0.260 27 G C 0.475 175.231 174.900 -0.239 0.000 0.976 27 G CA 0.392 45.392 45.100 -0.167 0.000 0.655 27 G HN 0.654 nan 8.290 nan 0.000 0.533 28 T N 0.101 114.329 114.554 -0.543 0.000 2.928 28 T HA 0.505 4.857 4.350 0.003 0.000 0.305 28 T C 1.569 176.118 174.700 -0.252 0.000 1.035 28 T CA 0.999 62.748 62.100 -0.584 0.000 1.145 28 T CB 0.794 69.072 68.868 -0.983 0.000 0.963 28 T HN 1.285 nan 8.240 nan 0.000 0.545 29 A N 4.260 126.998 122.820 -0.138 0.000 2.275 29 A HA 0.255 4.577 4.320 0.003 0.000 0.212 29 A C 0.787 178.336 177.584 -0.057 0.000 1.201 29 A CA -0.022 51.971 52.037 -0.073 0.000 0.843 29 A CB -0.071 18.907 19.000 -0.037 0.000 0.873 29 A HN 0.881 nan 8.150 nan 0.000 0.492 30 E N 0.799 120.954 120.200 -0.074 0.000 2.354 30 E HA 0.179 4.531 4.350 0.003 0.000 0.269 30 E C -0.264 176.321 176.600 -0.025 0.000 1.036 30 E CA -0.408 55.970 56.400 -0.038 0.000 0.876 30 E CB 0.888 30.573 29.700 -0.026 0.000 1.009 30 E HN 0.293 nan 8.360 nan 0.000 0.416 31 K N 1.804 122.201 120.400 -0.006 0.000 2.368 31 K HA 0.036 4.358 4.320 0.003 0.000 0.282 31 K C -0.054 176.560 176.600 0.024 0.000 1.035 31 K CA -0.134 56.159 56.287 0.011 0.000 0.973 31 K CB 0.884 33.390 32.500 0.009 0.000 0.957 31 K HN 0.390 nan 8.250 nan 0.000 0.474 32 S N 4.409 120.151 115.700 0.071 0.000 2.549 32 S HA 0.100 4.572 4.470 0.003 0.000 0.286 32 S C -1.350 173.264 174.600 0.023 0.000 1.314 32 S CA -1.227 57.042 58.200 0.115 0.000 1.062 32 S CB 0.609 64.017 63.200 0.346 0.000 0.865 32 S HN 0.623 nan 8.310 nan 0.000 0.498 33 P HA 0.120 nan 4.420 nan 0.000 0.255 33 P C -0.213 176.953 177.300 -0.224 0.000 1.248 33 P CA 0.264 63.237 63.100 -0.212 0.000 0.807 33 P CB 0.023 31.541 31.700 -0.304 0.000 1.150 34 H N 0.320 119.386 119.070 -0.005 0.000 2.505 34 H HA 0.273 4.831 4.556 0.003 0.000 0.355 34 H C 0.845 176.065 175.328 -0.181 0.000 1.179 34 H CA -0.716 55.239 56.048 -0.156 0.000 1.343 34 H CB 0.934 30.490 29.762 -0.344 0.000 1.501 34 H HN -0.043 nan 8.280 nan 0.000 0.569 35 I N 2.931 123.464 120.570 -0.062 0.000 2.618 35 I HA -0.062 4.110 4.170 0.003 0.000 0.284 35 I C 0.648 176.613 176.117 -0.253 0.000 1.146 35 I CA 0.760 62.008 61.300 -0.088 0.000 1.425 35 I CB 0.076 38.028 38.000 -0.079 0.000 1.383 35 I HN 0.285 nan 8.210 nan 0.000 0.562 36 H N 6.874 125.972 119.070 0.046 0.000 2.538 36 H HA 0.576 5.134 4.556 0.003 0.000 0.353 36 H C -0.582 174.756 175.328 0.018 0.000 1.109 36 H CA -0.775 55.303 56.048 0.050 0.000 1.192 36 H CB 1.715 31.533 29.762 0.094 0.000 1.555 36 H HN 0.503 nan 8.280 nan 0.000 0.518 37 R N 0.713 121.282 120.500 0.115 0.000 2.832 37 R HA 0.482 4.824 4.340 0.003 0.000 0.271 37 R C 0.414 176.738 176.300 0.041 0.000 0.996 37 R CA -0.987 55.138 56.100 0.041 0.000 0.977 37 R CB 1.987 32.269 30.300 -0.029 0.000 1.168 37 R HN 0.640 nan 8.270 nan 0.000 0.482 38 G N 0.912 109.723 108.800 0.020 0.000 2.557 38 G HA2 0.342 4.304 3.960 0.003 0.000 0.292 38 G HA3 0.342 4.304 3.960 0.003 0.000 0.292 38 G C 0.149 175.011 174.900 -0.062 0.000 1.237 38 G CA -0.845 44.255 45.100 -0.001 0.000 0.978 38 G HN 0.397 nan 8.290 nan 0.000 0.498 39 I N 0.600 121.076 120.570 -0.157 0.000 2.752 39 I HA 0.082 4.254 4.170 0.003 0.000 0.287 39 I C 1.241 177.162 176.117 -0.326 0.000 1.188 39 I CA -0.059 61.055 61.300 -0.309 0.000 1.427 39 I CB 1.168 38.849 38.000 -0.532 0.000 1.365 39 I HN 0.451 nan 8.210 nan 0.000 0.585 40 A N 7.187 129.865 122.820 -0.236 0.000 3.026 40 A HA 0.121 4.443 4.320 0.003 0.000 0.272 40 A C 0.290 177.770 177.584 -0.173 0.000 1.782 40 A CA -0.354 51.607 52.037 -0.127 0.000 1.451 40 A CB -0.931 18.038 19.000 -0.050 0.000 1.081 40 A HN 0.652 nan 8.150 nan 0.000 0.611 41 H N 1.900 120.909 119.070 -0.102 0.000 2.972 41 H HA 0.037 4.594 4.556 0.003 0.000 0.343 41 H C 0.390 175.669 175.328 -0.082 0.000 1.054 41 H CA 0.449 56.423 56.048 -0.123 0.000 1.412 41 H CB 0.630 30.320 29.762 -0.119 0.000 1.385 41 H HN 0.490 nan 8.280 nan 0.000 0.600 42 R N 2.594 123.114 120.500 0.034 0.000 2.594 42 R HA 0.136 4.478 4.340 0.003 0.000 0.272 42 R C 0.353 176.665 176.300 0.020 0.000 1.074 42 R CA -0.065 56.042 56.100 0.012 0.000 1.105 42 R CB 0.518 30.818 30.300 0.000 0.000 1.008 42 R HN 0.685 nan 8.270 nan 0.000 0.472 43 Q N 0.862 120.666 119.800 0.007 0.000 2.413 43 Q HA 0.232 4.574 4.340 0.003 0.000 0.276 43 Q C 0.676 176.675 176.000 -0.003 0.000 1.099 43 Q CA -0.708 55.096 55.803 0.001 0.000 0.814 43 Q CB 2.430 31.169 28.738 0.001 0.000 1.379 43 Q HN 0.428 nan 8.270 nan 0.000 0.436 44 Q N 0.375 120.172 119.800 -0.005 0.000 2.020 44 Q HA -0.019 4.323 4.340 0.003 0.000 0.202 44 Q C 0.048 176.044 176.000 -0.007 0.000 0.982 44 Q CA 1.159 56.959 55.803 -0.005 0.000 0.838 44 Q CB 0.216 28.950 28.738 -0.006 0.000 0.899 44 Q HN 0.496 nan 8.270 nan 0.000 0.423 45 I N 1.123 121.688 120.570 -0.008 0.000 2.362 45 I HA 0.180 4.352 4.170 0.003 0.000 0.289 45 I C -0.728 175.383 176.117 -0.010 0.000 0.994 45 I CA -0.450 60.844 61.300 -0.009 0.000 1.158 45 I CB 2.032 40.027 38.000 -0.009 0.000 1.315 45 I HN -0.079 nan 8.210 nan 0.000 0.451 46 T N 7.172 121.717 114.554 -0.014 0.000 2.744 46 T HA 0.227 4.580 4.350 0.003 0.000 0.291 46 T C -1.566 173.121 174.700 -0.022 0.000 0.957 46 T CA -1.077 61.012 62.100 -0.018 0.000 1.002 46 T CB 1.479 70.331 68.868 -0.025 0.000 0.919 46 T HN 0.395 nan 8.240 nan 0.000 0.468 47 P HA -0.014 nan 4.420 nan 0.000 0.218 47 P C 0.113 177.396 177.300 -0.030 0.000 1.149 47 P CA 0.916 64.005 63.100 -0.018 0.000 0.817 47 P CB 0.196 31.892 31.700 -0.008 0.000 0.785 48 N N -3.865 114.807 118.700 -0.046 0.000 3.046 48 N HA 0.112 4.854 4.740 0.003 0.000 0.243 48 N C 0.026 175.479 175.510 -0.094 0.000 1.452 48 N CA -0.740 52.272 53.050 -0.064 0.000 0.882 48 N CB -0.183 38.265 38.487 -0.065 0.000 1.425 48 N HN -0.324 nan 8.380 nan 0.000 0.517 49 I N 0.432 120.941 120.570 -0.101 0.000 2.614 49 I HA 0.075 4.247 4.170 0.003 0.000 0.258 49 I C 1.254 177.258 176.117 -0.187 0.000 1.189 49 I CA 0.981 62.214 61.300 -0.113 0.000 1.462 49 I CB -0.458 37.491 38.000 -0.085 0.000 1.092 49 I HN 0.640 nan 8.210 nan 0.000 0.442 50 L N -0.257 120.791 121.223 -0.291 0.000 2.141 50 L HA -0.146 4.196 4.340 0.003 0.000 0.209 50 L C 2.043 178.561 176.870 -0.586 0.000 1.094 50 L CA 1.103 55.584 54.840 -0.597 0.000 0.763 50 L CB -0.815 40.663 42.059 -0.969 0.000 0.908 50 L HN 0.261 nan 8.230 nan 0.000 0.437 51 E N -0.167 119.850 120.200 -0.306 0.000 2.482 51 E HA -0.082 4.270 4.350 0.003 0.000 0.196 51 E C 2.066 178.615 176.600 -0.085 0.000 1.047 51 E CA 0.417 56.741 56.400 -0.127 0.000 0.869 51 E CB 0.203 29.880 29.700 -0.038 0.000 0.836 51 E HN 0.343 nan 8.360 nan 0.000 0.520 52 V N 1.402 121.250 119.914 -0.111 0.000 2.951 52 V HA -0.065 4.057 4.120 0.003 0.000 0.255 52 V C 1.246 177.297 176.094 -0.071 0.000 1.088 52 V CA 0.467 62.722 62.300 -0.076 0.000 1.109 52 V CB -0.274 31.506 31.823 -0.071 0.000 0.724 52 V HN 0.197 nan 8.190 nan 0.000 0.471 53 I N 1.070 121.583 120.570 -0.094 0.000 2.845 53 I HA 0.339 4.511 4.170 0.003 0.000 0.296 53 I C 1.155 177.260 176.117 -0.020 0.000 1.216 53 I CA 1.493 62.761 61.300 -0.052 0.000 1.438 53 I CB -0.548 37.423 38.000 -0.047 0.000 1.342 53 I HN 0.401 nan 8.210 nan 0.000 0.577 54 G N 3.707 112.495 108.800 -0.019 0.000 2.698 54 G HA2 -0.243 3.719 3.960 0.003 0.000 0.225 54 G HA3 -0.243 3.719 3.960 0.003 0.000 0.225 54 G C 0.122 174.995 174.900 -0.045 0.000 1.345 54 G CA -0.618 44.467 45.100 -0.025 0.000 0.871 54 G HN 1.246 nan 8.290 nan 0.000 0.540 55 C N 0.042 119.306 119.300 -0.060 0.000 4.028 55 C HA -0.038 4.424 4.460 0.003 0.000 0.300 55 C C 1.387 176.358 174.990 -0.032 0.000 1.399 55 C CA 1.912 60.893 59.018 -0.063 0.000 2.051 55 C CB -2.682 25.002 27.740 -0.093 0.000 1.318 55 C HN 2.523 nan 8.230 nan 0.000 0.696 56 T N 0.539 115.076 114.554 -0.029 0.000 2.913 56 T HA 0.516 4.868 4.350 0.003 0.000 0.297 56 T C -1.962 172.722 174.700 -0.026 0.000 1.029 56 T CA -1.131 60.941 62.100 -0.047 0.000 1.104 56 T CB 1.119 69.950 68.868 -0.062 0.000 0.964 56 T HN 0.420 nan 8.240 nan 0.000 0.532 57 P HA 0.216 nan 4.420 nan 0.000 0.266 57 P C -0.829 176.474 177.300 0.005 0.000 1.195 57 P CA -0.542 62.550 63.100 -0.013 0.000 0.768 57 P CB 0.283 31.962 31.700 -0.034 0.000 0.838 58 L N 5.163 126.402 121.223 0.027 0.000 2.277 58 L HA 0.348 4.690 4.340 0.003 0.000 0.284 58 L C -1.059 175.867 176.870 0.093 0.000 1.028 58 L CA -0.325 54.540 54.840 0.042 0.000 0.835 58 L CB 0.849 42.895 42.059 -0.022 0.000 1.215 58 L HN 0.027 nan 8.230 nan 0.000 0.425 59 V N 4.997 124.999 119.914 0.147 0.000 2.417 59 V HA 0.376 4.498 4.120 0.003 0.000 0.291 59 V C 0.286 176.509 176.094 0.214 0.000 1.024 59 V CA -0.999 61.396 62.300 0.157 0.000 0.861 59 V CB 1.514 33.402 31.823 0.109 0.000 0.985 59 V HN 0.652 nan 8.190 nan 0.000 0.436 60 K N 3.982 124.510 120.400 0.213 0.000 2.448 60 K HA 0.278 4.601 4.320 0.003 0.000 0.278 60 K C -0.743 175.825 176.600 -0.054 0.000 1.009 60 K CA -0.231 56.062 56.287 0.010 0.000 0.995 60 K CB 0.344 32.844 32.500 0.000 0.000 0.917 60 K HN 0.556 nan 8.250 nan 0.000 0.481 61 L N 5.319 126.452 121.223 -0.150 0.000 2.260 61 L HA 0.155 4.497 4.340 0.003 0.000 0.289 61 L C 0.953 177.761 176.870 -0.104 0.000 1.057 61 L CA -0.376 54.409 54.840 -0.091 0.000 0.811 61 L CB 0.942 42.947 42.059 -0.090 0.000 1.184 61 L HN 0.749 nan 8.230 nan 0.000 0.429 62 N N 1.143 119.809 118.700 -0.057 0.000 2.407 62 N HA 0.055 4.798 4.740 0.003 0.000 0.182 62 N C 0.667 176.154 175.510 -0.039 0.000 1.079 62 N CA 0.289 53.309 53.050 -0.050 0.000 0.882 62 N CB 0.448 38.919 38.487 -0.027 0.000 1.106 62 N HN 0.556 nan 8.380 nan 0.000 0.461 63 N N 1.029 119.711 118.700 -0.030 0.000 2.571 63 N HA 0.233 4.975 4.740 0.003 0.000 0.195 63 N C 1.919 177.413 175.510 -0.027 0.000 1.040 63 N CA 0.098 53.134 53.050 -0.023 0.000 0.890 63 N CB 0.433 38.913 38.487 -0.011 0.000 1.233 63 N HN 0.074 nan 8.380 nan 0.000 0.435 64 I N 1.942 122.495 120.570 -0.030 0.000 2.179 64 I HA -0.152 4.020 4.170 0.003 0.000 0.242 64 I C -0.786 175.304 176.117 -0.046 0.000 1.088 64 I CA 1.355 62.635 61.300 -0.034 0.000 1.357 64 I CB -1.250 36.731 38.000 -0.033 0.000 1.051 64 I HN 0.059 nan 8.210 nan 0.000 0.409 65 P HA -0.164 nan 4.420 nan 0.000 0.215 65 P C 1.506 178.773 177.300 -0.054 0.000 1.153 65 P CA 1.838 64.900 63.100 -0.064 0.000 0.853 65 P CB -0.031 31.618 31.700 -0.084 0.000 0.788 66 A N 0.243 123.033 122.820 -0.049 0.000 1.877 66 A HA -0.207 4.115 4.320 0.003 0.000 0.216 66 A C 2.391 179.956 177.584 -0.033 0.000 1.186 66 A CA 2.535 54.548 52.037 -0.039 0.000 0.620 66 A CB -1.705 17.275 19.000 -0.034 0.000 0.822 66 A HN 0.344 nan 8.150 nan 0.000 0.443 67 S N -0.418 115.264 115.700 -0.030 0.000 2.447 67 S HA -0.107 4.365 4.470 0.003 0.000 0.233 67 S C 0.798 175.380 174.600 -0.029 0.000 1.006 67 S CA 1.419 59.603 58.200 -0.025 0.000 0.957 67 S CB -0.332 62.856 63.200 -0.021 0.000 0.773 67 S HN 0.469 nan 8.310 nan 0.000 0.507 68 D N 0.824 121.201 120.400 -0.038 0.000 2.369 68 D HA 0.352 4.994 4.640 0.003 0.000 0.211 68 D C 1.262 177.535 176.300 -0.045 0.000 1.077 68 D CA 0.673 54.646 54.000 -0.045 0.000 0.842 68 D CB 0.265 41.030 40.800 -0.059 0.000 0.947 68 D HN 0.545 nan 8.370 nan 0.000 0.509 69 G N 0.804 109.581 108.800 -0.040 0.000 2.136 69 G HA2 -0.241 3.721 3.960 0.003 0.000 0.242 69 G HA3 -0.241 3.721 3.960 0.003 0.000 0.242 69 G C 0.138 175.014 174.900 -0.039 0.000 0.989 69 G CA -0.440 44.638 45.100 -0.036 0.000 0.682 69 G HN 0.220 nan 8.290 nan 0.000 0.522 70 I N 0.780 121.323 120.570 -0.046 0.000 2.556 70 I HA 0.197 4.369 4.170 0.003 0.000 0.284 70 I C 1.292 177.383 176.117 -0.043 0.000 1.114 70 I CA 0.220 61.492 61.300 -0.047 0.000 1.418 70 I CB 0.888 38.853 38.000 -0.057 0.000 1.394 70 I HN 0.306 nan 8.210 nan 0.000 0.552 71 E N 3.308 123.486 120.200 -0.036 0.000 2.251 71 E HA -0.006 4.346 4.350 0.003 0.000 0.194 71 E C 0.845 177.426 176.600 -0.031 0.000 0.964 71 E CA 0.268 56.650 56.400 -0.030 0.000 0.868 71 E CB 0.340 30.026 29.700 -0.023 0.000 0.828 71 E HN 0.857 nan 8.360 nan 0.000 0.481 72 C N 1.095 120.376 119.300 -0.032 0.000 2.560 72 C HA 0.309 4.771 4.460 0.003 0.000 0.334 72 C C 0.545 175.500 174.990 -0.059 0.000 1.404 72 C CA -1.159 57.842 59.018 -0.028 0.000 2.410 72 C CB 0.549 28.280 27.740 -0.014 0.000 2.268 72 C HN 0.094 nan 8.230 nan 0.000 0.673 73 E N 0.917 121.083 120.200 -0.058 0.000 2.283 73 E HA 0.432 4.784 4.350 0.003 0.000 0.278 73 E C -0.615 175.837 176.600 -0.247 0.000 1.027 73 E CA 0.229 56.527 56.400 -0.171 0.000 0.843 73 E CB 1.237 30.899 29.700 -0.063 0.000 1.062 73 E HN 0.668 nan 8.360 nan 0.000 0.401 74 M N 2.398 121.729 119.600 -0.449 0.000 2.464 74 M HA 0.413 4.895 4.480 0.003 0.000 0.308 74 M C -1.302 174.636 176.300 -0.603 0.000 1.127 74 M CA -0.729 54.364 55.300 -0.345 0.000 0.913 74 M CB 1.523 34.018 32.600 -0.174 0.000 1.689 74 M HN 0.403 nan 8.290 nan 0.000 0.445 75 Y N 0.289 120.585 120.300 -0.006 0.000 2.477 75 Y HA 0.713 5.264 4.550 0.003 0.000 0.347 75 Y C -0.222 175.685 175.900 0.011 0.000 0.981 75 Y CA -1.134 56.967 58.100 0.001 0.000 1.033 75 Y CB 1.998 40.454 38.460 -0.007 0.000 1.245 75 Y HN 0.708 nan 8.280 nan 0.000 0.455 76 A N 2.622 125.546 122.820 0.174 0.000 2.260 76 A HA 0.598 4.920 4.320 0.003 0.000 0.314 76 A C -0.680 176.980 177.584 0.128 0.000 1.257 76 A CA -0.876 51.242 52.037 0.136 0.000 0.871 76 A CB 0.546 19.631 19.000 0.142 0.000 1.166 76 A HN 0.571 nan 8.150 nan 0.000 0.522 77 K N 2.382 122.841 120.400 0.099 0.000 2.292 77 K HA 0.294 4.616 4.320 0.003 0.000 0.290 77 K C -0.837 175.799 176.600 0.060 0.000 1.083 77 K CA -0.144 56.180 56.287 0.062 0.000 0.918 77 K CB -0.232 32.294 32.500 0.044 0.000 1.089 77 K HN 0.554 nan 8.250 nan 0.000 0.473 78 C N 6.038 125.331 119.300 -0.012 0.000 2.615 78 C HA 0.177 4.639 4.460 0.003 0.000 0.503 78 C C 1.088 175.901 174.990 -0.295 0.000 1.039 78 C CA -0.682 58.233 59.018 -0.173 0.000 1.226 78 C CB -1.152 26.360 27.740 -0.380 0.000 1.447 78 C HN 0.801 nan 8.230 nan 0.000 0.572 79 E N 1.255 121.431 120.200 -0.040 0.000 2.347 79 E HA -0.120 4.232 4.350 0.003 0.000 0.196 79 E C 1.530 178.138 176.600 0.013 0.000 1.008 79 E CA 0.914 57.313 56.400 -0.002 0.000 0.852 79 E CB -0.120 29.629 29.700 0.082 0.000 0.783 79 E HN 0.960 nan 8.360 nan 0.000 0.505 80 F N -0.881 119.101 119.950 0.054 0.000 2.641 80 F HA 0.042 4.571 4.527 0.004 0.000 0.298 80 F C 1.675 177.503 175.800 0.045 0.000 1.146 80 F CA 0.398 58.433 58.000 0.058 0.000 1.464 80 F CB -0.578 38.467 39.000 0.074 0.000 1.101 80 F HN -0.126 nan 8.300 nan 0.000 0.585 81 L N 0.230 121.180 121.223 -0.456 0.000 2.591 81 L HA 0.077 4.419 4.340 0.003 0.000 0.228 81 L C 0.741 177.538 176.870 -0.121 0.000 1.133 81 L CA -0.145 54.513 54.840 -0.303 0.000 0.880 81 L CB -0.805 41.001 42.059 -0.421 0.000 1.033 81 L HN 0.085 nan 8.230 nan 0.000 0.450 82 N N 1.603 120.258 118.700 -0.075 0.000 2.374 82 N HA -0.007 4.735 4.740 0.003 0.000 0.241 82 N C -1.483 174.017 175.510 -0.016 0.000 1.262 82 N CA -0.658 52.372 53.050 -0.034 0.000 0.880 82 N CB 0.664 39.149 38.487 -0.004 0.000 1.105 82 N HN -0.051 nan 8.380 nan 0.000 0.438 83 P HA -0.036 nan 4.420 nan 0.000 0.226 83 P C 0.897 178.191 177.300 -0.010 0.000 1.153 83 P CA 0.913 63.999 63.100 -0.023 0.000 0.777 83 P CB 0.179 31.853 31.700 -0.044 0.000 0.794 84 G N -0.830 107.968 108.800 -0.002 0.000 2.683 84 G HA2 0.267 4.229 3.960 0.003 0.000 0.213 84 G HA3 0.267 4.229 3.960 0.003 0.000 0.213 84 G C 1.139 176.056 174.900 0.028 0.000 1.142 84 G CA 0.600 45.706 45.100 0.009 0.000 0.793 84 G HN 0.418 nan 8.290 nan 0.000 0.534 85 G N -1.092 107.735 108.800 0.045 0.000 2.192 85 G HA2 0.059 4.021 3.960 0.003 0.000 0.193 85 G HA3 0.059 4.021 3.960 0.003 0.000 0.193 85 G C 0.236 175.209 174.900 0.121 0.000 0.999 85 G CA 0.604 45.754 45.100 0.083 0.000 0.659 85 G HN 1.688 nan 8.290 nan 0.000 0.503 86 S N -2.043 113.715 115.700 0.098 0.000 2.615 86 S HA 0.634 5.106 4.470 0.003 0.000 0.269 86 S C 0.813 175.474 174.600 0.101 0.000 1.161 86 S CA 0.559 58.832 58.200 0.121 0.000 0.817 86 S CB 1.396 64.666 63.200 0.117 0.000 1.131 86 S HN 1.453 nan 8.310 nan 0.000 0.467 87 V N 1.813 121.797 119.914 0.118 0.000 2.439 87 V HA -0.156 3.966 4.120 0.003 0.000 0.253 87 V C 1.890 178.073 176.094 0.148 0.000 1.074 87 V CA 2.192 64.571 62.300 0.132 0.000 1.076 87 V CB -0.839 31.058 31.823 0.123 0.000 0.664 87 V HN 0.836 nan 8.190 nan 0.000 0.461 88 K N -0.308 120.163 120.400 0.117 0.000 2.439 88 K HA -0.065 4.257 4.320 0.003 0.000 0.197 88 K C 1.607 178.252 176.600 0.074 0.000 1.041 88 K CA 0.952 57.300 56.287 0.102 0.000 0.970 88 K CB -0.584 31.966 32.500 0.083 0.000 0.773 88 K HN 0.509 nan 8.250 nan 0.000 0.479 89 D N 1.308 121.749 120.400 0.068 0.000 2.158 89 D HA -0.159 4.483 4.640 0.003 0.000 0.197 89 D C 1.902 178.243 176.300 0.069 0.000 0.995 89 D CA 1.046 55.078 54.000 0.054 0.000 0.846 89 D CB -0.007 40.812 40.800 0.032 0.000 0.941 89 D HN 0.208 nan 8.370 nan 0.000 0.456 90 R N 0.048 120.580 120.500 0.054 0.000 2.081 90 R HA -0.072 4.270 4.340 0.003 0.000 0.235 90 R C 2.542 178.828 176.300 -0.023 0.000 1.131 90 R CA 1.260 57.368 56.100 0.012 0.000 0.960 90 R CB -0.363 29.888 30.300 -0.082 0.000 0.856 90 R HN 0.396 nan 8.270 nan 0.000 0.436 91 I N -3.156 117.397 120.570 -0.028 0.000 2.852 91 I HA 0.178 4.350 4.170 0.003 0.000 0.264 91 I C 2.093 178.208 176.117 -0.002 0.000 1.179 91 I CA 1.146 62.416 61.300 -0.049 0.000 1.480 91 I CB -0.476 37.501 38.000 -0.039 0.000 1.111 91 I HN -0.021 nan 8.210 nan 0.000 0.441 92 G N 0.991 109.816 108.800 0.041 0.000 2.446 92 G HA2 -0.351 3.611 3.960 0.003 0.000 0.217 92 G HA3 -0.351 3.611 3.960 0.003 0.000 0.217 92 G C 1.603 176.576 174.900 0.122 0.000 1.168 92 G CA 1.287 46.427 45.100 0.067 0.000 0.771 92 G HN 0.492 nan 8.290 nan 0.000 0.551 93 Y N 1.651 121.939 120.300 -0.020 0.000 2.163 93 Y HA -0.023 4.530 4.550 0.004 0.000 0.288 93 Y C 2.883 178.764 175.900 -0.031 0.000 1.136 93 Y CA 1.697 59.787 58.100 -0.017 0.000 1.147 93 Y CB -0.510 37.936 38.460 -0.022 0.000 0.987 93 Y HN 0.176 nan 8.280 nan 0.000 0.509 94 R N 0.296 120.728 120.500 -0.115 0.000 2.081 94 R HA -0.146 4.196 4.340 0.003 0.000 0.235 94 R C 2.260 178.455 176.300 -0.175 0.000 1.131 94 R CA 2.124 58.077 56.100 -0.244 0.000 0.960 94 R CB -0.661 29.521 30.300 -0.196 0.000 0.856 94 R HN 0.441 nan 8.270 nan 0.000 0.436 95 M N -0.617 118.921 119.600 -0.104 0.000 2.117 95 M HA -0.162 4.320 4.480 0.003 0.000 0.262 95 M C 2.075 178.327 176.300 -0.079 0.000 1.065 95 M CA 1.526 56.775 55.300 -0.085 0.000 1.114 95 M CB -0.200 32.364 32.600 -0.059 0.000 1.361 95 M HN 0.017 nan 8.290 nan 0.000 0.408 96 V N 0.330 120.215 119.914 -0.048 0.000 2.307 96 V HA -0.278 3.844 4.120 0.003 0.000 0.245 96 V C 2.232 178.294 176.094 -0.054 0.000 1.045 96 V CA 1.795 64.080 62.300 -0.025 0.000 1.024 96 V CB -0.808 31.068 31.823 0.089 0.000 0.651 96 V HN 0.513 nan 8.190 nan 0.000 0.449 97 Q N -0.303 119.418 119.800 -0.132 0.000 2.077 97 Q HA -0.265 4.077 4.340 0.003 0.000 0.206 97 Q C 2.049 177.973 176.000 -0.126 0.000 0.989 97 Q CA 2.051 57.748 55.803 -0.176 0.000 0.853 97 Q CB -0.265 28.252 28.738 -0.368 0.000 0.907 97 Q HN 0.625 nan 8.270 nan 0.000 0.418 98 D N -0.050 120.270 120.400 -0.132 0.000 2.149 98 D HA -0.063 4.579 4.640 0.003 0.000 0.201 98 D C 1.702 177.951 176.300 -0.085 0.000 0.972 98 D CA 1.151 55.088 54.000 -0.105 0.000 0.835 98 D CB -0.219 40.515 40.800 -0.109 0.000 0.966 98 D HN 0.259 nan 8.370 nan 0.000 0.476 99 A N 1.032 123.798 122.820 -0.091 0.000 1.902 99 A HA -0.204 4.118 4.320 0.003 0.000 0.217 99 A C 2.054 179.575 177.584 -0.105 0.000 1.181 99 A CA 1.408 53.385 52.037 -0.099 0.000 0.623 99 A CB -0.497 18.431 19.000 -0.121 0.000 0.818 99 A HN 0.182 nan 8.150 nan 0.000 0.443 100 E N -0.721 119.429 120.200 -0.084 0.000 2.051 100 E HA -0.233 4.119 4.350 0.003 0.000 0.192 100 E C 2.064 178.634 176.600 -0.050 0.000 0.991 100 E CA 1.322 57.689 56.400 -0.055 0.000 0.799 100 E CB -0.153 29.549 29.700 0.004 0.000 0.748 100 E HN 0.818 nan 8.360 nan 0.000 0.449 101 E N 0.872 121.042 120.200 -0.051 0.000 2.110 101 E HA -0.224 4.128 4.350 0.003 0.000 0.193 101 E C 1.773 178.347 176.600 -0.042 0.000 0.988 101 E CA 1.067 57.442 56.400 -0.043 0.000 0.804 101 E CB 0.135 29.807 29.700 -0.047 0.000 0.745 101 E HN 0.246 nan 8.360 nan 0.000 0.458 102 Q N -1.192 118.577 119.800 -0.052 0.000 2.403 102 Q HA 0.101 4.443 4.340 0.003 0.000 0.203 102 Q C 0.857 176.825 176.000 -0.052 0.000 0.932 102 Q CA 0.427 56.202 55.803 -0.046 0.000 0.945 102 Q CB 0.855 29.566 28.738 -0.045 0.000 1.045 102 Q HN 0.467 nan 8.270 nan 0.000 0.511 103 G N 0.831 109.591 108.800 -0.067 0.000 2.136 103 G HA2 -0.256 3.706 3.960 0.003 0.000 0.242 103 G HA3 -0.256 3.706 3.960 0.003 0.000 0.242 103 G C 0.529 175.359 174.900 -0.117 0.000 0.989 103 G CA 0.138 45.192 45.100 -0.077 0.000 0.682 103 G HN 0.350 nan 8.290 nan 0.000 0.522 104 L N -1.280 119.857 121.223 -0.144 0.000 2.558 104 L HA 0.388 4.730 4.340 0.003 0.000 0.225 104 L C 0.717 177.336 176.870 -0.418 0.000 1.128 104 L CA 0.188 54.918 54.840 -0.182 0.000 0.868 104 L CB -0.019 41.973 42.059 -0.112 0.000 1.006 104 L HN 0.148 nan 8.230 nan 0.000 0.454 105 L N 0.130 121.075 121.223 -0.463 0.000 2.346 105 L HA 0.467 4.809 4.340 0.003 0.000 0.274 105 L C -0.286 176.271 176.870 -0.522 0.000 1.007 105 L CA -0.158 54.237 54.840 -0.741 0.000 0.818 105 L CB 1.802 43.572 42.059 -0.481 0.000 1.284 105 L HN -0.052 nan 8.230 nan 0.000 0.424 106 K N 2.894 122.925 120.400 -0.616 0.000 2.395 106 K HA 0.601 4.923 4.320 0.003 0.000 0.247 106 K C -2.559 174.181 176.600 0.235 0.000 0.973 106 K CA -1.904 54.338 56.287 -0.075 0.000 0.828 106 K CB 1.637 34.163 32.500 0.044 0.000 1.272 106 K HN 0.243 nan 8.250 nan 0.000 0.439 107 P HA -0.059 nan 4.420 nan 0.000 0.264 107 P C 0.400 177.847 177.300 0.245 0.000 1.183 107 P CA 1.054 64.260 63.100 0.177 0.000 0.763 107 P CB 0.302 32.047 31.700 0.075 0.000 0.807 108 G N 1.380 110.327 108.800 0.244 0.000 2.153 108 G HA2 -0.318 3.644 3.960 0.003 0.000 0.252 108 G HA3 -0.318 3.644 3.960 0.003 0.000 0.252 108 G C 0.130 175.216 174.900 0.310 0.000 0.994 108 G CA -0.367 44.871 45.100 0.230 0.000 0.698 108 G HN 0.483 nan 8.290 nan 0.000 0.521 109 Y N 0.744 121.199 120.300 0.258 0.000 2.607 109 Y HA 0.304 4.856 4.550 0.003 0.000 0.348 109 Y C 1.424 177.383 175.900 0.099 0.000 1.261 109 Y CA 1.161 59.327 58.100 0.110 0.000 1.480 109 Y CB 0.655 39.083 38.460 -0.053 0.000 1.358 109 Y HN 0.136 nan 8.280 nan 0.000 0.630 110 T N 5.154 119.708 114.554 0.000 0.000 2.794 110 T HA 0.454 4.806 4.350 0.003 0.000 0.280 110 T C -0.447 174.256 174.700 0.005 0.000 0.987 110 T CA -0.569 61.541 62.100 0.015 0.000 0.993 110 T CB 0.399 69.243 68.868 -0.040 0.000 0.939 110 T HN 0.333 nan 8.240 nan 0.000 0.449 111 I N 4.148 124.734 120.570 0.027 0.000 2.321 111 I HA 0.441 4.613 4.170 0.003 0.000 0.291 111 I C -0.410 175.717 176.117 0.016 0.000 0.998 111 I CA -0.639 60.665 61.300 0.007 0.000 1.227 111 I CB 1.068 39.062 38.000 -0.010 0.000 1.368 111 I HN 0.446 nan 8.210 nan 0.000 0.466 112 I N 6.068 126.643 120.570 0.008 0.000 2.406 112 I HA 0.396 4.568 4.170 0.003 0.000 0.290 112 I C -0.494 175.639 176.117 0.027 0.000 0.999 112 I CA -0.439 60.869 61.300 0.012 0.000 1.124 112 I CB 1.911 39.907 38.000 -0.006 0.000 1.289 112 I HN 0.489 nan 8.210 nan 0.000 0.441 113 E N 8.664 128.891 120.200 0.044 0.000 2.278 113 E HA 0.470 4.822 4.350 0.003 0.000 0.272 113 E C -2.786 173.876 176.600 0.102 0.000 0.890 113 E CA -2.030 54.411 56.400 0.068 0.000 0.770 113 E CB 2.491 32.224 29.700 0.055 0.000 1.212 113 E HN 0.121 nan 8.360 nan 0.000 0.415 114 P HA 0.236 nan 4.420 nan 0.000 0.282 114 P C -0.826 176.643 177.300 0.281 0.000 1.262 114 P CA -0.274 62.957 63.100 0.219 0.000 0.773 114 P CB 1.401 33.256 31.700 0.258 0.000 0.879 115 T N 0.100 114.802 114.554 0.246 0.000 2.886 115 T HA 0.268 4.620 4.350 0.003 0.000 0.330 115 T C 0.876 175.708 174.700 0.220 0.000 1.488 115 T CA -0.249 61.987 62.100 0.227 0.000 1.054 115 T CB 0.460 69.407 68.868 0.132 0.000 1.348 115 T HN 0.220 nan 8.240 nan 0.000 0.489 116 S N 1.240 117.075 115.700 0.225 0.000 2.603 116 S HA 0.433 4.905 4.470 0.003 0.000 0.220 116 S C 1.617 176.294 174.600 0.130 0.000 0.967 116 S CA 1.057 59.363 58.200 0.177 0.000 0.920 116 S CB -0.006 63.297 63.200 0.172 0.000 0.773 116 S HN 1.830 nan 8.310 nan 0.000 0.529 117 G N 1.790 110.658 108.800 0.113 0.000 3.033 117 G HA2 -0.223 3.739 3.960 0.003 0.000 0.196 117 G HA3 -0.223 3.739 3.960 0.003 0.000 0.196 117 G C 0.891 175.830 174.900 0.065 0.000 1.078 117 G CA 0.104 45.251 45.100 0.077 0.000 0.805 117 G HN 0.328 nan 8.290 nan 0.000 0.472 118 N N 1.089 119.835 118.700 0.077 0.000 2.142 118 N HA -0.032 4.710 4.740 0.003 0.000 0.186 118 N C 2.192 177.740 175.510 0.063 0.000 1.023 118 N CA 1.924 55.015 53.050 0.069 0.000 0.852 118 N CB -0.514 38.026 38.487 0.088 0.000 0.998 118 N HN 0.461 nan 8.380 nan 0.000 0.424 119 T N 0.120 114.712 114.554 0.063 0.000 2.788 119 T HA -0.073 4.279 4.350 0.003 0.000 0.268 119 T C 1.902 176.631 174.700 0.048 0.000 1.044 119 T CA 1.338 63.465 62.100 0.046 0.000 1.139 119 T CB -0.646 68.234 68.868 0.021 0.000 0.867 119 T HN 0.369 nan 8.240 nan 0.000 0.454 120 G N 1.452 110.285 108.800 0.056 0.000 2.446 120 G HA2 -0.177 3.785 3.960 0.003 0.000 0.217 120 G HA3 -0.177 3.785 3.960 0.003 0.000 0.217 120 G C 1.516 176.443 174.900 0.046 0.000 1.168 120 G CA 0.636 45.768 45.100 0.054 0.000 0.771 120 G HN 0.495 nan 8.290 nan 0.000 0.551 121 I N 1.214 121.808 120.570 0.041 0.000 2.226 121 I HA -0.077 4.095 4.170 0.003 0.000 0.245 121 I C 3.096 179.234 176.117 0.034 0.000 1.100 121 I CA 0.982 62.301 61.300 0.032 0.000 1.374 121 I CB -0.476 37.538 38.000 0.025 0.000 1.057 121 I HN 0.250 nan 8.210 nan 0.000 0.413 122 G N 1.057 109.882 108.800 0.041 0.000 2.446 122 G HA2 -0.209 3.753 3.960 0.003 0.000 0.217 122 G HA3 -0.209 3.753 3.960 0.003 0.000 0.217 122 G C 1.710 176.642 174.900 0.053 0.000 1.168 122 G CA 0.600 45.726 45.100 0.044 0.000 0.771 122 G HN 0.256 nan 8.290 nan 0.000 0.551 123 L N 0.647 121.904 121.223 0.056 0.000 2.046 123 L HA -0.053 4.289 4.340 0.003 0.000 0.208 123 L C 3.441 180.354 176.870 0.072 0.000 1.077 123 L CA 1.008 55.888 54.840 0.066 0.000 0.747 123 L CB -0.420 41.671 42.059 0.054 0.000 0.896 123 L HN 0.314 nan 8.230 nan 0.000 0.432 124 A N -0.339 122.515 122.820 0.057 0.000 1.908 124 A HA -0.294 4.028 4.320 0.003 0.000 0.218 124 A C 2.334 179.946 177.584 0.047 0.000 1.181 124 A CA 2.086 54.155 52.037 0.054 0.000 0.627 124 A CB -0.555 18.469 19.000 0.040 0.000 0.818 124 A HN 0.444 nan 8.150 nan 0.000 0.445 125 M N -0.430 119.190 119.600 0.034 0.000 2.117 125 M HA -0.123 4.359 4.480 0.003 0.000 0.262 125 M C 2.256 178.568 176.300 0.020 0.000 1.065 125 M CA 1.725 57.033 55.300 0.014 0.000 1.114 125 M CB -0.227 32.371 32.600 -0.004 0.000 1.361 125 M HN 0.415 nan 8.290 nan 0.000 0.408 126 A N -0.517 122.333 122.820 0.051 0.000 1.933 126 A HA -0.180 4.142 4.320 0.003 0.000 0.218 126 A C 2.154 179.818 177.584 0.132 0.000 1.175 126 A CA 1.760 53.852 52.037 0.091 0.000 0.628 126 A CB -1.385 17.710 19.000 0.159 0.000 0.814 126 A HN 0.725 nan 8.150 nan 0.000 0.444 127 C N -1.115 118.274 119.300 0.149 0.000 2.440 127 C HA 0.119 4.581 4.460 0.003 0.000 0.278 127 C C 3.290 178.320 174.990 0.066 0.000 1.295 127 C CA 0.588 59.716 59.018 0.184 0.000 1.738 127 C CB -1.279 26.573 27.740 0.187 0.000 1.987 127 C HN 0.708 nan 8.230 nan 0.000 0.492 128 A N 0.376 123.219 122.820 0.039 0.000 1.902 128 A HA -0.097 4.225 4.320 0.003 0.000 0.217 128 A C 2.270 179.841 177.584 -0.022 0.000 1.181 128 A CA 2.140 54.180 52.037 0.005 0.000 0.623 128 A CB -0.662 18.340 19.000 0.003 0.000 0.818 128 A HN 0.371 nan 8.150 nan 0.000 0.443 129 V N -0.261 119.639 119.914 -0.023 0.000 2.307 129 V HA -0.190 3.932 4.120 0.003 0.000 0.245 129 V C 2.208 178.258 176.094 -0.074 0.000 1.045 129 V CA 2.293 64.568 62.300 -0.043 0.000 1.024 129 V CB -0.513 31.284 31.823 -0.043 0.000 0.651 129 V HN 0.532 nan 8.190 nan 0.000 0.449 130 K N -0.437 119.903 120.400 -0.101 0.000 2.393 130 K HA 0.303 4.625 4.320 0.003 0.000 0.193 130 K C 1.176 177.484 176.600 -0.486 0.000 1.026 130 K CA 0.630 56.770 56.287 -0.244 0.000 1.064 130 K CB 0.610 33.004 32.500 -0.176 0.000 0.833 130 K HN 0.534 nan 8.250 nan 0.000 0.521 131 G N 1.347 109.954 108.800 -0.322 0.000 2.171 131 G HA2 -0.250 3.712 3.960 0.003 0.000 0.238 131 G HA3 -0.250 3.712 3.960 0.003 0.000 0.238 131 G C -0.608 174.120 174.900 -0.286 0.000 1.039 131 G CA -0.204 44.735 45.100 -0.268 0.000 0.759 131 G HN 0.144 nan 8.290 nan 0.000 0.501 132 Y N -0.195 120.132 120.300 0.045 0.000 2.453 132 Y HA 0.697 5.249 4.550 0.003 0.000 0.326 132 Y C 0.852 176.780 175.900 0.047 0.000 1.186 132 Y CA -1.348 56.790 58.100 0.063 0.000 1.200 132 Y CB 0.905 39.413 38.460 0.079 0.000 1.247 132 Y HN -0.074 nan 8.280 nan 0.000 0.482 133 K N 0.851 121.388 120.400 0.229 0.000 2.126 133 K HA 0.439 4.761 4.320 0.003 0.000 0.257 133 K C -0.718 175.953 176.600 0.119 0.000 1.007 133 K CA -0.354 56.009 56.287 0.127 0.000 0.928 133 K CB 1.478 34.026 32.500 0.080 0.000 1.013 133 K HN 0.759 nan 8.250 nan 0.000 0.473 134 C N 3.198 122.545 119.300 0.079 0.000 2.481 134 C HA 0.629 5.091 4.460 0.003 0.000 0.324 134 C C -0.968 174.048 174.990 0.043 0.000 1.170 134 C CA -0.735 58.322 59.018 0.065 0.000 1.361 134 C CB -0.371 27.412 27.740 0.072 0.000 1.977 134 C HN 0.722 nan 8.230 nan 0.000 0.459 135 I N 7.267 127.857 120.570 0.034 0.000 2.418 135 I HA 0.489 4.661 4.170 0.003 0.000 0.287 135 I C -0.630 175.507 176.117 0.034 0.000 1.008 135 I CA -0.465 60.851 61.300 0.027 0.000 1.104 135 I CB 1.414 39.423 38.000 0.015 0.000 1.264 135 I HN 0.385 nan 8.210 nan 0.000 0.438 136 I N 6.921 127.515 120.570 0.039 0.000 2.377 136 I HA 0.370 4.542 4.170 0.003 0.000 0.293 136 I C -0.021 176.129 176.117 0.055 0.000 0.987 136 I CA -0.847 60.484 61.300 0.051 0.000 1.185 136 I CB 1.831 39.862 38.000 0.052 0.000 1.341 136 I HN 0.143 nan 8.210 nan 0.000 0.455 137 V N 7.415 127.371 119.914 0.069 0.000 2.370 137 V HA 0.544 4.666 4.120 0.003 0.000 0.283 137 V C -0.008 176.147 176.094 0.102 0.000 1.023 137 V CA -0.530 61.816 62.300 0.076 0.000 0.857 137 V CB 1.702 33.569 31.823 0.074 0.000 0.985 137 V HN 0.754 nan 8.190 nan 0.000 0.443 138 M N 7.393 127.050 119.600 0.094 0.000 2.324 138 M HA 0.555 5.037 4.480 0.003 0.000 0.288 138 M C -2.934 173.427 176.300 0.102 0.000 1.097 138 M CA -1.795 53.569 55.300 0.108 0.000 0.928 138 M CB 3.135 35.789 32.600 0.090 0.000 1.648 138 M HN 0.346 nan 8.290 nan 0.000 0.460 139 P HA 0.044 nan 4.420 nan 0.000 0.269 139 P C -0.120 177.238 177.300 0.096 0.000 1.215 139 P CA 0.054 63.218 63.100 0.106 0.000 0.780 139 P CB 0.499 32.270 31.700 0.117 0.000 0.898 140 E N 2.230 122.481 120.200 0.085 0.000 2.209 140 E HA -0.240 4.112 4.350 0.003 0.000 0.196 140 E C 1.616 178.281 176.600 0.108 0.000 0.993 140 E CA 1.211 57.659 56.400 0.079 0.000 0.819 140 E CB -0.171 29.563 29.700 0.057 0.000 0.745 140 E HN 0.539 nan 8.360 nan 0.000 0.477 141 K N 0.193 120.680 120.400 0.145 0.000 2.152 141 K HA -0.126 4.196 4.320 0.003 0.000 0.206 141 K C 0.787 177.503 176.600 0.193 0.000 1.048 141 K CA 0.664 57.083 56.287 0.220 0.000 0.933 141 K CB 0.109 32.764 32.500 0.260 0.000 0.721 141 K HN -0.037 nan 8.250 nan 0.000 0.447 142 M N 1.824 121.510 119.600 0.143 0.000 2.240 142 M HA 0.012 4.494 4.480 0.003 0.000 0.333 142 M C 0.590 176.952 176.300 0.103 0.000 1.110 142 M CA 0.081 55.459 55.300 0.130 0.000 1.173 142 M CB 0.698 33.362 32.600 0.107 0.000 1.458 142 M HN 0.126 nan 8.290 nan 0.000 0.458 143 S N 1.753 117.500 115.700 0.078 0.000 2.579 143 S HA 0.123 4.595 4.470 0.003 0.000 0.275 143 S C 0.928 175.526 174.600 -0.003 0.000 1.345 143 S CA -0.502 57.715 58.200 0.028 0.000 1.031 143 S CB 0.477 63.642 63.200 -0.057 0.000 0.892 143 S HN 0.600 nan 8.310 nan 0.000 0.529 144 N N 1.940 120.636 118.700 -0.006 0.000 2.223 144 N HA -0.109 4.633 4.740 0.003 0.000 0.185 144 N C 1.385 176.870 175.510 -0.041 0.000 1.016 144 N CA 1.448 54.490 53.050 -0.013 0.000 0.863 144 N CB -0.522 37.960 38.487 -0.008 0.000 0.983 144 N HN 0.747 nan 8.380 nan 0.000 0.429 145 E N 0.957 121.108 120.200 -0.081 0.000 2.110 145 E HA -0.066 4.286 4.350 0.003 0.000 0.193 145 E C 1.812 178.354 176.600 -0.096 0.000 0.988 145 E CA 0.950 57.286 56.400 -0.107 0.000 0.804 145 E CB 0.004 29.600 29.700 -0.173 0.000 0.745 145 E HN 0.360 nan 8.360 nan 0.000 0.458 146 K N -0.009 120.333 120.400 -0.097 0.000 2.057 146 K HA -0.089 4.233 4.320 0.003 0.000 0.207 146 K C 2.048 178.633 176.600 -0.024 0.000 1.049 146 K CA 1.181 57.432 56.287 -0.061 0.000 0.931 146 K CB -0.137 32.339 32.500 -0.041 0.000 0.714 146 K HN -0.020 nan 8.250 nan 0.000 0.440 147 V N 1.107 121.013 119.914 -0.014 0.000 2.332 147 V HA -0.276 3.846 4.120 0.003 0.000 0.248 147 V C 2.132 178.222 176.094 -0.006 0.000 1.055 147 V CA 1.972 64.272 62.300 -0.000 0.000 1.038 147 V CB -0.474 31.353 31.823 0.006 0.000 0.651 147 V HN 0.262 nan 8.190 nan 0.000 0.450 148 S N 0.166 115.855 115.700 -0.018 0.000 2.368 148 S HA -0.168 4.304 4.470 0.003 0.000 0.225 148 S C 2.230 176.821 174.600 -0.016 0.000 1.030 148 S CA 1.460 59.649 58.200 -0.018 0.000 0.999 148 S CB -0.525 62.659 63.200 -0.027 0.000 0.844 148 S HN 0.663 nan 8.310 nan 0.000 0.459 149 A N 1.364 124.171 122.820 -0.023 0.000 1.902 149 A HA 0.001 4.323 4.320 0.003 0.000 0.217 149 A C 2.130 179.712 177.584 -0.004 0.000 1.181 149 A CA 1.132 53.159 52.037 -0.017 0.000 0.623 149 A CB -0.740 18.245 19.000 -0.024 0.000 0.818 149 A HN 0.440 nan 8.150 nan 0.000 0.443 150 L N -1.087 120.136 121.223 0.000 0.000 2.046 150 L HA -0.195 4.148 4.340 0.003 0.000 0.208 150 L C 2.805 179.682 176.870 0.011 0.000 1.077 150 L CA 1.857 56.704 54.840 0.011 0.000 0.747 150 L CB -0.441 41.628 42.059 0.017 0.000 0.896 150 L HN 0.462 nan 8.230 nan 0.000 0.432 151 R N 0.014 120.518 120.500 0.007 0.000 2.081 151 R HA -0.180 4.162 4.340 0.003 0.000 0.235 151 R C 2.432 178.735 176.300 0.005 0.000 1.131 151 R CA 2.062 58.167 56.100 0.007 0.000 0.960 151 R CB -0.340 29.962 30.300 0.004 0.000 0.856 151 R HN 0.510 nan 8.270 nan 0.000 0.436 152 T N -1.001 113.554 114.554 0.001 0.000 2.833 152 T HA -0.101 4.251 4.350 0.003 0.000 0.269 152 T C 1.878 176.579 174.700 0.002 0.000 1.054 152 T CA 1.103 63.203 62.100 -0.000 0.000 1.135 152 T CB -0.248 68.617 68.868 -0.004 0.000 0.869 152 T HN 0.242 nan 8.240 nan 0.000 0.466 153 L N 0.631 121.857 121.223 0.005 0.000 2.552 153 L HA 0.308 4.650 4.340 0.003 0.000 0.227 153 L C 2.115 178.994 176.870 0.014 0.000 1.146 153 L CA 0.646 55.491 54.840 0.009 0.000 0.858 153 L CB -0.449 41.618 42.059 0.013 0.000 0.969 153 L HN 0.675 nan 8.230 nan 0.000 0.451 154 G N -0.532 108.277 108.800 0.014 0.000 2.159 154 G HA2 -0.209 3.753 3.960 0.003 0.000 0.227 154 G HA3 -0.209 3.753 3.960 0.003 0.000 0.227 154 G C 0.311 175.225 174.900 0.024 0.000 0.986 154 G CA -0.117 44.993 45.100 0.017 0.000 0.651 154 G HN 0.460 nan 8.290 nan 0.000 0.523 155 A N 0.029 122.864 122.820 0.025 0.000 2.351 155 A HA 0.689 5.011 4.320 0.003 0.000 0.257 155 A C 0.566 178.165 177.584 0.024 0.000 1.087 155 A CA 0.143 52.197 52.037 0.030 0.000 0.798 155 A CB 0.515 19.535 19.000 0.033 0.000 1.033 155 A HN 0.353 nan 8.150 nan 0.000 0.488 156 K N 0.329 120.744 120.400 0.025 0.000 2.144 156 K HA 0.534 4.856 4.320 0.003 0.000 0.270 156 K C -1.307 175.308 176.600 0.025 0.000 1.005 156 K CA -0.083 56.217 56.287 0.021 0.000 0.932 156 K CB 1.034 33.545 32.500 0.018 0.000 1.021 156 K HN 0.547 nan 8.250 nan 0.000 0.462 157 I N 3.290 123.874 120.570 0.023 0.000 2.498 157 I HA 0.381 4.553 4.170 0.003 0.000 0.290 157 I C -0.534 175.600 176.117 0.028 0.000 1.032 157 I CA -0.359 60.958 61.300 0.028 0.000 1.073 157 I CB 1.570 39.587 38.000 0.028 0.000 1.251 157 I HN 0.388 nan 8.210 nan 0.000 0.426 158 I N 5.647 126.237 120.570 0.033 0.000 2.465 158 I HA 0.515 4.687 4.170 0.003 0.000 0.291 158 I C -0.418 175.724 176.117 0.042 0.000 1.014 158 I CA -0.898 60.421 61.300 0.032 0.000 1.093 158 I CB 1.324 39.340 38.000 0.028 0.000 1.267 158 I HN 0.402 nan 8.210 nan 0.000 0.431 159 R N 3.325 123.849 120.500 0.040 0.000 2.604 159 R HA 0.651 4.993 4.340 0.003 0.000 0.287 159 R C -0.430 175.899 176.300 0.048 0.000 0.970 159 R CA -0.678 55.450 56.100 0.048 0.000 0.946 159 R CB 1.666 31.992 30.300 0.044 0.000 1.127 159 R HN 0.721 nan 8.270 nan 0.000 0.473 160 T N -1.301 113.288 114.554 0.058 0.000 2.908 160 T HA 0.575 4.927 4.350 0.003 0.000 0.290 160 T C -2.701 172.029 174.700 0.050 0.000 1.034 160 T CA -2.586 59.546 62.100 0.054 0.000 1.010 160 T CB 2.139 71.047 68.868 0.066 0.000 1.068 160 T HN 0.144 nan 8.240 nan 0.000 0.481 161 P HA 0.202 nan 4.420 nan 0.000 0.267 161 P C 0.938 178.264 177.300 0.042 0.000 1.205 161 P CA -0.113 63.005 63.100 0.029 0.000 0.765 161 P CB 0.301 32.007 31.700 0.010 0.000 0.828 162 T N 1.871 116.457 114.554 0.053 0.000 2.759 162 T HA -0.196 4.156 4.350 0.003 0.000 0.269 162 T C 1.419 176.159 174.700 0.067 0.000 1.042 162 T CA 1.668 63.815 62.100 0.079 0.000 1.140 162 T CB -0.371 68.566 68.868 0.115 0.000 0.864 162 T HN 0.629 nan 8.240 nan 0.000 0.455 163 E N 1.521 121.746 120.200 0.042 0.000 2.347 163 E HA 0.158 4.510 4.350 0.003 0.000 0.196 163 E C 0.951 177.555 176.600 0.007 0.000 1.008 163 E CA 0.207 56.626 56.400 0.033 0.000 0.852 163 E CB -0.143 29.566 29.700 0.016 0.000 0.783 163 E HN 0.410 nan 8.360 nan 0.000 0.505 164 A N 1.693 124.504 122.820 -0.015 0.000 2.520 164 A HA 0.398 4.720 4.320 0.003 0.000 0.245 164 A C 0.524 178.050 177.584 -0.096 0.000 1.072 164 A CA 0.328 52.310 52.037 -0.090 0.000 0.761 164 A CB 0.147 19.100 19.000 -0.079 0.000 1.004 164 A HN 0.424 nan 8.150 nan 0.000 0.499 165 A N 2.120 124.794 122.820 -0.243 0.000 2.406 165 A HA 0.387 4.709 4.320 0.003 0.000 0.243 165 A C 0.851 178.342 177.584 -0.156 0.000 1.082 165 A CA 0.401 52.337 52.037 -0.169 0.000 0.786 165 A CB -0.232 18.593 19.000 -0.291 0.000 1.029 165 A HN 1.710 nan 8.150 nan 0.000 0.495 166 Y N 0.473 120.741 120.300 -0.053 0.000 2.315 166 Y HA -0.152 4.400 4.550 0.003 0.000 0.288 166 Y C 1.000 176.805 175.900 -0.159 0.000 1.154 166 Y CA 1.584 59.658 58.100 -0.044 0.000 1.229 166 Y CB -0.261 38.193 38.460 -0.010 0.000 0.980 166 Y HN 0.558 nan 8.280 nan 0.000 0.540 167 D N -0.146 119.595 120.400 -1.098 0.000 2.424 167 D HA 0.144 4.786 4.640 0.003 0.000 0.220 167 D C 0.195 175.927 176.300 -0.947 0.000 1.150 167 D CA -0.010 53.118 54.000 -1.453 0.000 0.831 167 D CB -0.281 39.436 40.800 -1.805 0.000 0.981 167 D HN 0.222 nan 8.370 nan 0.000 0.500 168 S N 0.812 116.064 115.700 -0.747 0.000 2.580 168 S HA 0.262 4.734 4.470 0.003 0.000 0.274 168 S C -1.561 172.838 174.600 -0.335 0.000 1.329 168 S CA -1.106 56.666 58.200 -0.713 0.000 1.036 168 S CB 1.400 64.100 63.200 -0.834 0.000 0.919 168 S HN -0.182 nan 8.310 nan 0.000 0.515 169 P HA -0.020 nan 4.420 nan 0.000 0.220 169 P C 0.456 177.833 177.300 0.128 0.000 1.148 169 P CA 1.096 64.172 63.100 -0.041 0.000 0.803 169 P CB 0.083 31.760 31.700 -0.038 0.000 0.782 170 E N -0.719 119.482 120.200 0.001 0.000 2.478 170 E HA 0.122 4.474 4.350 0.003 0.000 0.194 170 E C 1.237 177.849 176.600 0.020 0.000 1.045 170 E CA -0.245 56.167 56.400 0.019 0.000 0.868 170 E CB -0.117 29.573 29.700 -0.016 0.000 0.885 170 E HN 0.181 nan 8.360 nan 0.000 0.505 171 G N 0.962 109.763 108.800 0.002 0.000 2.539 171 G HA2 0.104 4.066 3.960 0.003 0.000 0.258 171 G HA3 0.104 4.066 3.960 0.003 0.000 0.258 171 G C 0.745 175.704 174.900 0.100 0.000 1.202 171 G CA -0.574 44.541 45.100 0.025 0.000 0.851 171 G HN 0.081 nan 8.290 nan 0.000 0.556 172 L N 1.480 122.771 121.223 0.113 0.000 2.010 172 L HA -0.222 4.120 4.340 0.003 0.000 0.219 172 L C 2.624 179.575 176.870 0.135 0.000 1.077 172 L CA 1.882 56.803 54.840 0.135 0.000 0.773 172 L CB -0.318 41.848 42.059 0.179 0.000 0.892 172 L HN 0.535 nan 8.230 nan 0.000 0.436 173 I N -1.568 119.090 120.570 0.148 0.000 2.179 173 I HA -0.307 3.865 4.170 0.003 0.000 0.242 173 I C 2.510 178.730 176.117 0.173 0.000 1.088 173 I CA 1.740 63.115 61.300 0.126 0.000 1.357 173 I CB -1.562 36.501 38.000 0.105 0.000 1.051 173 I HN 0.384 nan 8.210 nan 0.000 0.409 174 Y N 1.520 121.915 120.300 0.158 0.000 2.263 174 Y HA -0.101 4.451 4.550 0.003 0.000 0.292 174 Y C 2.590 178.534 175.900 0.073 0.000 1.130 174 Y CA 0.990 59.182 58.100 0.153 0.000 1.179 174 Y CB -0.316 38.269 38.460 0.209 0.000 0.998 174 Y HN -0.154 nan 8.280 nan 0.000 0.532 175 V N 0.332 120.282 119.914 0.060 0.000 2.324 175 V HA -0.394 3.728 4.120 0.003 0.000 0.250 175 V C 2.634 178.680 176.094 -0.080 0.000 1.060 175 V CA 1.978 64.263 62.300 -0.025 0.000 1.042 175 V CB -1.556 30.292 31.823 0.041 0.000 0.650 175 V HN 0.543 nan 8.190 nan 0.000 0.450 176 A N -1.022 121.778 122.820 -0.033 0.000 1.902 176 A HA -0.295 4.027 4.320 0.003 0.000 0.217 176 A C 2.164 179.689 177.584 -0.099 0.000 1.181 176 A CA 2.004 54.019 52.037 -0.036 0.000 0.623 176 A CB -0.485 18.527 19.000 0.020 0.000 0.818 176 A HN 0.635 nan 8.150 nan 0.000 0.443 177 Q N -1.446 118.258 119.800 -0.160 0.000 2.119 177 Q HA -0.226 4.116 4.340 0.003 0.000 0.201 177 Q C 2.326 178.157 176.000 -0.283 0.000 0.972 177 Q CA 1.599 57.277 55.803 -0.209 0.000 0.847 177 Q CB -0.144 28.464 28.738 -0.217 0.000 0.903 177 Q HN 0.690 nan 8.270 nan 0.000 0.433 178 Q N 0.718 120.257 119.800 -0.436 0.000 2.079 178 Q HA -0.136 4.206 4.340 0.003 0.000 0.200 178 Q C 1.804 177.699 176.000 -0.176 0.000 0.974 178 Q CA 1.046 56.637 55.803 -0.355 0.000 0.840 178 Q CB -0.300 28.185 28.738 -0.422 0.000 0.898 178 Q HN 0.305 nan 8.270 nan 0.000 0.430 179 L N 0.525 121.666 121.223 -0.137 0.000 2.083 179 L HA -0.163 4.179 4.340 0.003 0.000 0.209 179 L C 2.251 179.074 176.870 -0.079 0.000 1.083 179 L CA 1.899 56.689 54.840 -0.083 0.000 0.752 179 L CB -0.712 41.313 42.059 -0.056 0.000 0.899 179 L HN 0.344 nan 8.230 nan 0.000 0.433 180 Q N -0.153 119.594 119.800 -0.088 0.000 2.124 180 Q HA -0.219 4.123 4.340 0.003 0.000 0.202 180 Q C 2.348 178.301 176.000 -0.079 0.000 0.977 180 Q CA 1.589 57.345 55.803 -0.079 0.000 0.850 180 Q CB -0.069 28.627 28.738 -0.069 0.000 0.901 180 Q HN 0.528 nan 8.270 nan 0.000 0.429 181 R N -0.052 120.398 120.500 -0.084 0.000 2.115 181 R HA -0.081 4.261 4.340 0.003 0.000 0.230 181 R C 1.906 178.171 176.300 -0.058 0.000 1.111 181 R CA 1.047 57.107 56.100 -0.066 0.000 0.976 181 R CB 0.084 30.346 30.300 -0.065 0.000 0.870 181 R HN 0.198 nan 8.270 nan 0.000 0.445 182 E N -0.095 120.068 120.200 -0.062 0.000 2.442 182 E HA 0.022 4.374 4.350 0.003 0.000 0.195 182 E C -0.025 176.544 176.600 -0.051 0.000 1.030 182 E CA 0.593 56.963 56.400 -0.049 0.000 0.869 182 E CB 0.602 30.276 29.700 -0.044 0.000 0.857 182 E HN 0.112 nan 8.360 nan 0.000 0.505 183 T N 4.025 118.540 114.554 -0.065 0.000 2.756 183 T HA 0.285 4.637 4.350 0.003 0.000 0.290 183 T C -2.461 172.178 174.700 -0.102 0.000 0.985 183 T CA -1.535 60.521 62.100 -0.074 0.000 0.955 183 T CB 2.015 70.840 68.868 -0.072 0.000 0.930 183 T HN -0.040 nan 8.240 nan 0.000 0.451 184 P HA 0.117 nan 4.420 nan 0.000 0.272 184 P C -0.148 177.018 177.300 -0.222 0.000 1.223 184 P CA -0.300 62.725 63.100 -0.125 0.000 0.784 184 P CB 0.361 32.011 31.700 -0.084 0.000 0.923 185 N N -0.958 117.554 118.700 -0.314 0.000 2.688 185 N HA -0.133 4.609 4.740 0.003 0.000 0.258 185 N C -0.273 174.607 175.510 -1.051 0.000 1.016 185 N CA 1.199 53.831 53.050 -0.698 0.000 0.747 185 N CB -1.557 36.655 38.487 -0.458 0.000 0.895 185 N HN 0.685 nan 8.380 nan 0.000 0.543 186 S N -0.818 114.467 115.700 -0.691 0.000 2.632 186 S HA 0.874 5.346 4.470 0.003 0.000 0.289 186 S C -0.248 174.270 174.600 -0.136 0.000 1.115 186 S CA -0.938 57.032 58.200 -0.385 0.000 0.889 186 S CB 3.389 66.474 63.200 -0.193 0.000 1.116 186 S HN 0.308 nan 8.310 nan 0.000 0.486 187 I N 1.099 121.671 120.570 0.003 0.000 2.752 187 I HA 0.568 4.741 4.170 0.003 0.000 0.295 187 I C -1.818 174.308 176.117 0.015 0.000 1.219 187 I CA -1.032 60.303 61.300 0.059 0.000 1.030 187 I CB 2.107 40.192 38.000 0.142 0.000 1.259 187 I HN 0.621 nan 8.210 nan 0.000 0.423 188 V N 7.927 127.844 119.914 0.006 0.000 2.318 188 V HA 0.233 4.355 4.120 0.003 0.000 0.271 188 V C 0.983 177.081 176.094 0.007 0.000 1.030 188 V CA -0.323 61.981 62.300 0.006 0.000 0.844 188 V CB 1.062 32.886 31.823 0.002 0.000 1.015 188 V HN 0.742 nan 8.190 nan 0.000 0.460 189 L N 2.135 123.358 121.223 0.001 0.000 2.083 189 L HA -0.004 4.338 4.340 0.003 0.000 0.209 189 L C 0.950 177.819 176.870 -0.003 0.000 1.083 189 L CA 0.995 55.828 54.840 -0.012 0.000 0.752 189 L CB -0.153 41.890 42.059 -0.026 0.000 0.899 189 L HN 0.833 nan 8.230 nan 0.000 0.433 190 D N 0.195 120.606 120.400 0.018 0.000 3.916 190 D HA -0.180 4.462 4.640 0.003 0.000 0.250 190 D C 1.159 177.462 176.300 0.005 0.000 1.058 190 D CA 0.772 54.806 54.000 0.056 0.000 1.130 190 D CB -0.292 40.547 40.800 0.065 0.000 0.913 190 D HN 0.612 nan 8.370 nan 0.000 0.418 191 Q N 0.628 120.367 119.800 -0.102 0.000 2.297 191 Q HA -0.216 4.126 4.340 0.003 0.000 0.208 191 Q C 1.260 177.088 176.000 -0.287 0.000 0.981 191 Q CA 1.382 57.044 55.803 -0.235 0.000 0.876 191 Q CB -0.330 28.198 28.738 -0.351 0.000 0.921 191 Q HN 0.700 nan 8.270 nan 0.000 0.446 192 Y N 0.436 120.749 120.300 0.023 0.000 2.516 192 Y HA 0.111 4.663 4.550 0.004 0.000 0.291 192 Y C 1.846 177.775 175.900 0.048 0.000 1.131 192 Y CA 0.679 58.802 58.100 0.039 0.000 1.281 192 Y CB 0.323 38.836 38.460 0.088 0.000 1.013 192 Y HN 0.066 nan 8.280 nan 0.000 0.554 193 R N -1.496 119.084 120.500 0.132 0.000 2.507 193 R HA 0.085 4.427 4.340 0.003 0.000 0.230 193 R C 0.135 176.453 176.300 0.030 0.000 0.897 193 R CA -0.155 55.997 56.100 0.086 0.000 1.006 193 R CB 0.235 30.581 30.300 0.076 0.000 1.341 193 R HN -0.009 nan 8.270 nan 0.000 0.604 194 N N 1.559 120.259 118.700 0.000 0.000 2.452 194 N HA 0.053 4.795 4.740 0.003 0.000 0.266 194 N C 0.707 176.177 175.510 -0.067 0.000 1.175 194 N CA 0.201 53.232 53.050 -0.032 0.000 0.945 194 N CB 1.624 40.085 38.487 -0.043 0.000 1.063 194 N HN 0.147 nan 8.380 nan 0.000 0.472 195 A N 3.697 126.460 122.820 -0.095 0.000 1.978 195 A HA -0.114 4.208 4.320 0.003 0.000 0.220 195 A C 1.935 179.387 177.584 -0.220 0.000 1.170 195 A CA 1.844 53.760 52.037 -0.202 0.000 0.636 195 A CB -0.886 17.912 19.000 -0.337 0.000 0.810 195 A HN 0.752 nan 8.150 nan 0.000 0.448 196 G N 0.138 108.838 108.800 -0.167 0.000 2.479 196 G HA2 -0.316 3.646 3.960 0.003 0.000 0.220 196 G HA3 -0.316 3.646 3.960 0.003 0.000 0.220 196 G C 1.434 176.248 174.900 -0.142 0.000 1.115 196 G CA 1.229 46.233 45.100 -0.160 0.000 0.757 196 G HN 0.616 nan 8.290 nan 0.000 0.560 197 N N 1.632 120.267 118.700 -0.108 0.000 2.048 197 N HA -0.051 4.691 4.740 0.003 0.000 0.193 197 N C 0.102 175.597 175.510 -0.025 0.000 1.061 197 N CA 1.419 54.430 53.050 -0.066 0.000 0.849 197 N CB -0.967 37.493 38.487 -0.046 0.000 1.044 197 N HN 0.170 nan 8.380 nan 0.000 0.429 198 P HA -0.074 nan 4.420 nan 0.000 0.220 198 P C 1.762 179.053 177.300 -0.016 0.000 1.148 198 P CA 0.974 64.097 63.100 0.038 0.000 0.803 198 P CB -0.062 31.613 31.700 -0.042 0.000 0.782 199 L N -0.433 120.714 121.223 -0.127 0.000 2.131 199 L HA -0.141 4.201 4.340 0.003 0.000 0.210 199 L C 2.714 179.550 176.870 -0.056 0.000 1.092 199 L CA 1.402 56.177 54.840 -0.108 0.000 0.759 199 L CB -1.103 40.812 42.059 -0.240 0.000 0.903 199 L HN -0.044 nan 8.230 nan 0.000 0.435 200 A N -0.865 121.847 122.820 -0.179 0.000 1.972 200 A HA -0.216 4.106 4.320 0.003 0.000 0.219 200 A C 2.015 179.414 177.584 -0.308 0.000 1.169 200 A CA 1.467 53.334 52.037 -0.283 0.000 0.635 200 A CB -0.580 18.168 19.000 -0.420 0.000 0.810 200 A HN 0.463 nan 8.150 nan 0.000 0.446 201 H N -3.486 115.596 119.070 0.021 0.000 2.520 201 H HA 0.025 4.583 4.556 0.003 0.000 0.279 201 H C 1.838 177.197 175.328 0.050 0.000 0.990 201 H CA 1.227 57.288 56.048 0.022 0.000 1.288 201 H CB -0.358 29.409 29.762 0.008 0.000 1.446 201 H HN 0.694 nan 8.280 nan 0.000 0.538 202 Y N 2.319 122.636 120.300 0.029 0.000 2.133 202 Y HA -0.152 4.400 4.550 0.004 0.000 0.287 202 Y C 1.695 177.602 175.900 0.012 0.000 1.134 202 Y CA 1.551 59.651 58.100 0.001 0.000 1.133 202 Y CB 0.107 38.549 38.460 -0.030 0.000 0.987 202 Y HN -0.031 nan 8.280 nan 0.000 0.502 203 D N -0.614 119.884 120.400 0.164 0.000 2.194 203 D HA 0.006 4.648 4.640 0.003 0.000 0.204 203 D C 1.830 178.112 176.300 -0.029 0.000 0.964 203 D CA 1.332 55.372 54.000 0.066 0.000 0.846 203 D CB -0.287 40.592 40.800 0.132 0.000 0.962 203 D HN 0.527 nan 8.370 nan 0.000 0.490 204 G N -0.152 108.632 108.800 -0.027 0.000 2.534 204 G HA2 -0.056 3.906 3.960 0.003 0.000 0.224 204 G HA3 -0.056 3.906 3.960 0.003 0.000 0.224 204 G C 1.474 176.362 174.900 -0.019 0.000 1.822 204 G CA 0.633 45.706 45.100 -0.046 0.000 0.805 204 G HN 0.097 nan 8.290 nan 0.000 0.649 205 T N 2.279 116.856 114.554 0.038 0.000 2.624 205 T HA -0.168 4.184 4.350 0.003 0.000 0.268 205 T C 2.673 177.395 174.700 0.037 0.000 1.041 205 T CA 2.258 64.405 62.100 0.079 0.000 1.159 205 T CB -0.582 68.417 68.868 0.219 0.000 0.863 205 T HN 0.404 nan 8.240 nan 0.000 0.434 206 A N 1.384 124.218 122.820 0.023 0.000 1.898 206 A HA 0.253 4.575 4.320 0.003 0.000 0.216 206 A C 2.692 180.253 177.584 -0.038 0.000 1.181 206 A CA 1.757 53.783 52.037 -0.018 0.000 0.620 206 A CB -1.136 17.837 19.000 -0.044 0.000 0.819 206 A HN 0.537 nan 8.150 nan 0.000 0.442 207 A N -0.037 122.744 122.820 -0.065 0.000 1.933 207 A HA -0.177 4.146 4.320 0.003 0.000 0.218 207 A C 1.893 179.484 177.584 0.013 0.000 1.175 207 A CA 1.677 53.680 52.037 -0.057 0.000 0.628 207 A CB -0.514 18.426 19.000 -0.099 0.000 0.814 207 A HN 0.653 nan 8.150 nan 0.000 0.444 208 E N -0.228 119.977 120.200 0.008 0.000 2.051 208 E HA -0.165 4.187 4.350 0.003 0.000 0.192 208 E C 1.893 178.575 176.600 0.136 0.000 0.991 208 E CA 1.339 57.783 56.400 0.074 0.000 0.799 208 E CB -0.340 29.377 29.700 0.028 0.000 0.748 208 E HN 0.695 nan 8.360 nan 0.000 0.449 209 I N 1.153 121.757 120.570 0.057 0.000 2.163 209 I HA -0.309 3.863 4.170 0.003 0.000 0.243 209 I C 2.403 178.523 176.117 0.004 0.000 1.085 209 I CA 1.114 62.425 61.300 0.018 0.000 1.347 209 I CB -0.274 37.722 38.000 -0.005 0.000 1.044 209 I HN 0.114 nan 8.210 nan 0.000 0.408 210 L N -0.817 120.418 121.223 0.020 0.000 2.046 210 L HA -0.243 4.099 4.340 0.003 0.000 0.208 210 L C 2.495 179.390 176.870 0.041 0.000 1.077 210 L CA 1.665 56.512 54.840 0.010 0.000 0.747 210 L CB -0.684 41.380 42.059 0.008 0.000 0.896 210 L HN 0.454 nan 8.230 nan 0.000 0.432 211 W N 1.027 122.282 121.300 -0.074 0.000 2.381 211 W HA -0.198 4.462 4.660 0.000 0.000 0.301 211 W C 2.585 179.061 176.519 -0.072 0.000 1.205 211 W CA 1.331 58.637 57.345 -0.065 0.000 1.285 211 W CB -0.152 29.272 29.460 -0.061 0.000 1.133 211 W HN 0.090 nan 8.180 nan 0.000 0.521 212 Q N -0.054 119.698 119.800 -0.080 0.000 2.170 212 Q HA -0.148 4.194 4.340 0.003 0.000 0.203 212 Q C 1.838 177.605 176.000 -0.389 0.000 0.976 212 Q CA 1.529 57.137 55.803 -0.325 0.000 0.858 212 Q CB -0.379 28.312 28.738 -0.079 0.000 0.907 212 Q HN 0.367 nan 8.270 nan 0.000 0.433 213 L N 0.415 121.470 121.223 -0.280 0.000 2.700 213 L HA 0.085 4.427 4.340 0.003 0.000 0.234 213 L C -0.521 176.218 176.870 -0.218 0.000 1.156 213 L CA -0.290 54.389 54.840 -0.270 0.000 0.946 213 L CB 0.345 42.268 42.059 -0.227 0.000 1.216 213 L HN 0.138 nan 8.230 nan 0.000 0.493 214 D N 1.232 121.484 120.400 -0.248 0.000 2.708 214 D HA -0.234 4.408 4.640 0.003 0.000 0.236 214 D C 0.103 176.340 176.300 -0.105 0.000 1.146 214 D CA 0.845 54.734 54.000 -0.185 0.000 0.662 214 D CB -1.097 39.594 40.800 -0.181 0.000 1.059 214 D HN 0.401 nan 8.370 nan 0.000 0.428 215 N N -1.015 117.636 118.700 -0.082 0.000 2.708 215 N HA -0.250 4.492 4.740 0.003 0.000 0.251 215 N C -0.032 175.449 175.510 -0.048 0.000 1.123 215 N CA 1.546 54.566 53.050 -0.049 0.000 0.739 215 N CB -0.622 37.848 38.487 -0.028 0.000 1.113 215 N HN 0.590 nan 8.380 nan 0.000 0.561 216 K N 0.795 121.155 120.400 -0.066 0.000 2.414 216 K HA 0.570 4.892 4.320 0.003 0.000 0.251 216 K C -1.383 175.187 176.600 -0.051 0.000 1.037 216 K CA -0.490 55.766 56.287 -0.052 0.000 0.980 216 K CB 0.951 33.418 32.500 -0.055 0.000 1.280 216 K HN -0.011 nan 8.250 nan 0.000 0.451 217 V N 3.717 123.612 119.914 -0.031 0.000 2.891 217 V HA 0.264 4.386 4.120 0.003 0.000 0.304 217 V C -0.777 175.313 176.094 -0.007 0.000 1.171 217 V CA -0.443 61.845 62.300 -0.020 0.000 0.943 217 V CB 2.123 33.926 31.823 -0.033 0.000 1.037 217 V HN 0.859 nan 8.190 nan 0.000 0.427 218 D N 4.751 125.155 120.400 0.006 0.000 2.388 218 D HA 0.225 4.868 4.640 0.003 0.000 0.208 218 D C 0.216 176.514 176.300 -0.004 0.000 1.035 218 D CA 0.526 54.528 54.000 0.004 0.000 0.875 218 D CB 1.243 42.050 40.800 0.012 0.000 0.984 218 D HN 0.494 nan 8.370 nan 0.000 0.508 219 M N 1.081 120.678 119.600 -0.005 0.000 2.365 219 M HA 0.339 4.821 4.480 0.003 0.000 0.288 219 M C -2.325 173.957 176.300 -0.031 0.000 1.152 219 M CA -0.361 54.923 55.300 -0.026 0.000 0.948 219 M CB 2.638 35.227 32.600 -0.019 0.000 1.729 219 M HN -0.274 nan 8.290 nan 0.000 0.487 220 I N 4.415 124.947 120.570 -0.063 0.000 2.498 220 I HA 0.560 4.732 4.170 0.003 0.000 0.290 220 I C -1.067 174.980 176.117 -0.117 0.000 1.032 220 I CA -1.038 60.222 61.300 -0.067 0.000 1.073 220 I CB 2.243 40.207 38.000 -0.059 0.000 1.251 220 I HN 0.358 nan 8.210 nan 0.000 0.426 221 V N 6.786 126.635 119.914 -0.108 0.000 2.409 221 V HA 0.522 4.644 4.120 0.003 0.000 0.291 221 V C -0.358 175.656 176.094 -0.133 0.000 1.020 221 V CA -0.625 61.586 62.300 -0.150 0.000 0.848 221 V CB 1.995 33.748 31.823 -0.116 0.000 0.990 221 V HN 0.439 nan 8.190 nan 0.000 0.430 222 V N 3.702 123.509 119.914 -0.177 0.000 2.524 222 V HA 0.433 4.555 4.120 0.003 0.000 0.297 222 V C 0.202 176.204 176.094 -0.154 0.000 1.035 222 V CA -0.605 61.602 62.300 -0.154 0.000 0.867 222 V CB 2.114 33.835 31.823 -0.169 0.000 1.004 222 V HN 0.965 nan 8.190 nan 0.000 0.426 223 S N 3.587 119.222 115.700 -0.108 0.000 2.585 223 S HA 0.799 5.271 4.470 0.003 0.000 0.273 223 S C 0.011 174.574 174.600 -0.063 0.000 1.339 223 S CA 0.045 58.196 58.200 -0.082 0.000 1.028 223 S CB 1.631 64.779 63.200 -0.087 0.000 0.906 223 S HN 1.569 nan 8.310 nan 0.000 0.528 224 A N 1.420 124.227 122.820 -0.022 0.000 2.356 224 A HA 0.801 5.123 4.320 0.003 0.000 0.310 224 A C 0.529 178.090 177.584 -0.038 0.000 1.075 224 A CA -0.372 51.649 52.037 -0.026 0.000 0.746 224 A CB 1.321 20.346 19.000 0.043 0.000 1.221 224 A HN 1.136 nan 8.150 nan 0.000 0.443 225 G N 0.077 108.878 108.800 0.001 0.000 2.463 225 G HA2 0.254 4.216 3.960 0.003 0.000 0.211 225 G HA3 0.254 4.216 3.960 0.003 0.000 0.211 225 G C 1.337 176.368 174.900 0.218 0.000 1.881 225 G CA 1.062 46.250 45.100 0.148 0.000 0.722 225 G HN 1.150 nan 8.290 nan 0.000 0.709 226 T N -1.111 113.508 114.554 0.108 0.000 2.962 226 T HA 0.253 4.605 4.350 0.003 0.000 0.270 226 T C 1.833 176.478 174.700 -0.091 0.000 1.088 226 T CA 1.641 63.712 62.100 -0.049 0.000 1.127 226 T CB -0.238 68.543 68.868 -0.144 0.000 0.883 226 T HN 1.818 nan 8.240 nan 0.000 0.493 227 A N -0.059 122.695 122.820 -0.110 0.000 2.899 227 A HA -0.112 4.210 4.320 0.003 0.000 0.257 227 A C 1.839 179.424 177.584 0.001 0.000 1.335 227 A CA 1.478 53.444 52.037 -0.120 0.000 0.924 227 A CB -2.480 16.274 19.000 -0.411 0.000 1.105 227 A HN 1.023 nan 8.150 nan 0.000 0.765 228 G N -1.296 107.500 108.800 -0.007 0.000 2.418 228 G HA2 -0.052 3.910 3.960 0.003 0.000 0.217 228 G HA3 -0.052 3.910 3.960 0.003 0.000 0.217 228 G C 1.390 176.291 174.900 0.001 0.000 1.158 228 G CA 2.110 47.234 45.100 0.040 0.000 0.771 228 G HN 0.778 nan 8.290 nan 0.000 0.545 229 T N 0.893 115.315 114.554 -0.220 0.000 2.674 229 T HA -0.074 4.278 4.350 0.003 0.000 0.265 229 T C 2.278 176.838 174.700 -0.234 0.000 1.039 229 T CA 1.026 62.782 62.100 -0.573 0.000 1.150 229 T CB -0.144 68.353 68.868 -0.617 0.000 0.864 229 T HN 0.227 nan 8.240 nan 0.000 0.427 230 I N 0.704 121.193 120.570 -0.136 0.000 2.394 230 I HA -0.159 4.013 4.170 0.003 0.000 0.251 230 I C 2.206 178.311 176.117 -0.021 0.000 1.136 230 I CA 0.957 62.203 61.300 -0.088 0.000 1.425 230 I CB 0.021 37.961 38.000 -0.100 0.000 1.079 230 I HN 0.152 nan 8.210 nan 0.000 0.425 231 S N 0.442 116.161 115.700 0.032 0.000 2.371 231 S HA -0.040 4.432 4.470 0.003 0.000 0.224 231 S C 1.913 176.488 174.600 -0.041 0.000 1.029 231 S CA 1.096 59.314 58.200 0.030 0.000 0.978 231 S CB -0.581 62.672 63.200 0.088 0.000 0.833 231 S HN 0.676 nan 8.310 nan 0.000 0.466 232 G N 1.776 110.582 108.800 0.011 0.000 2.402 232 G HA2 -0.084 3.878 3.960 0.003 0.000 0.216 232 G HA3 -0.084 3.878 3.960 0.003 0.000 0.216 232 G C 1.347 176.314 174.900 0.112 0.000 1.162 232 G CA 0.482 45.630 45.100 0.080 0.000 0.777 232 G HN 0.450 nan 8.290 nan 0.000 0.539 233 I N 1.263 121.863 120.570 0.050 0.000 2.179 233 I HA -0.105 4.067 4.170 0.003 0.000 0.242 233 I C 3.096 179.215 176.117 0.003 0.000 1.088 233 I CA 1.106 62.415 61.300 0.014 0.000 1.357 233 I CB -0.529 37.453 38.000 -0.032 0.000 1.051 233 I HN 0.254 nan 8.210 nan 0.000 0.409 234 G N 0.627 109.417 108.800 -0.016 0.000 2.418 234 G HA2 -0.222 3.740 3.960 0.003 0.000 0.217 234 G HA3 -0.222 3.740 3.960 0.003 0.000 0.217 234 G C 1.819 176.728 174.900 0.015 0.000 1.158 234 G CA 0.430 45.524 45.100 -0.010 0.000 0.771 234 G HN 0.292 nan 8.290 nan 0.000 0.545 235 R N 0.010 120.473 120.500 -0.063 0.000 2.081 235 R HA -0.035 4.307 4.340 0.003 0.000 0.235 235 R C 2.508 178.939 176.300 0.218 0.000 1.131 235 R CA 1.449 57.464 56.100 -0.142 0.000 0.960 235 R CB -0.184 29.677 30.300 -0.730 0.000 0.856 235 R HN 0.240 nan 8.270 nan 0.000 0.436 236 K N 1.069 121.579 120.400 0.184 0.000 2.025 236 K HA -0.080 4.242 4.320 0.003 0.000 0.207 236 K C 1.827 178.430 176.600 0.005 0.000 1.049 236 K CA 1.293 57.550 56.287 -0.051 0.000 0.933 236 K CB -0.177 32.117 32.500 -0.344 0.000 0.714 236 K HN -0.008 nan 8.250 nan 0.000 0.438 237 I N 1.197 121.778 120.570 0.019 0.000 2.252 237 I HA -0.192 3.980 4.170 0.003 0.000 0.245 237 I C 1.752 177.905 176.117 0.060 0.000 1.102 237 I CA 1.233 62.545 61.300 0.019 0.000 1.385 237 I CB -0.908 37.093 38.000 0.002 0.000 1.064 237 I HN 0.148 nan 8.210 nan 0.000 0.414 238 K N 0.953 121.420 120.400 0.112 0.000 2.283 238 K HA -0.127 4.195 4.320 0.003 0.000 0.202 238 K C 1.907 178.603 176.600 0.159 0.000 1.048 238 K CA 0.867 57.241 56.287 0.146 0.000 0.948 238 K CB -0.138 32.491 32.500 0.216 0.000 0.742 238 K HN 0.497 nan 8.250 nan 0.000 0.458 239 E N 0.348 120.661 120.200 0.189 0.000 2.051 239 E HA -0.081 4.271 4.350 0.003 0.000 0.189 239 E C 2.008 178.654 176.600 0.076 0.000 0.979 239 E CA 0.743 57.236 56.400 0.155 0.000 0.803 239 E CB 0.168 30.000 29.700 0.220 0.000 0.761 239 E HN 0.314 nan 8.360 nan 0.000 0.451 240 Q N -0.184 119.645 119.800 0.047 0.000 2.324 240 Q HA 0.079 4.421 4.340 0.003 0.000 0.207 240 Q C 0.162 176.170 176.000 0.012 0.000 0.928 240 Q CA 0.563 56.377 55.803 0.017 0.000 0.890 240 Q CB 1.371 30.103 28.738 -0.011 0.000 1.001 240 Q HN 0.043 nan 8.270 nan 0.000 0.517 241 V N 2.715 122.637 119.914 0.015 0.000 2.384 241 V HA 0.132 4.254 4.120 0.003 0.000 0.257 241 V C -2.058 174.047 176.094 0.018 0.000 0.969 241 V CA -0.846 61.460 62.300 0.009 0.000 0.910 241 V CB 1.215 33.036 31.823 -0.003 0.000 1.150 241 V HN 0.054 nan 8.190 nan 0.000 0.481 242 P HA -0.109 nan 4.420 nan 0.000 0.222 242 P C 1.616 178.930 177.300 0.023 0.000 1.147 242 P CA 1.379 64.499 63.100 0.034 0.000 0.790 242 P CB 0.221 31.943 31.700 0.036 0.000 0.780 243 S N -1.943 113.765 115.700 0.014 0.000 2.515 243 S HA -0.055 4.417 4.470 0.003 0.000 0.231 243 S C 1.112 175.714 174.600 0.004 0.000 0.987 243 S CA -0.185 58.021 58.200 0.009 0.000 0.936 243 S CB -1.521 61.682 63.200 0.006 0.000 0.766 243 S HN 0.181 nan 8.310 nan 0.000 0.528 244 C N 4.067 123.368 119.300 0.002 0.000 2.632 244 C HA 0.316 4.778 4.460 0.003 0.000 0.415 244 C C 0.374 175.355 174.990 -0.015 0.000 1.332 244 C CA -0.597 58.417 59.018 -0.008 0.000 1.874 244 C CB -0.492 27.241 27.740 -0.011 0.000 2.596 244 C HN 0.477 nan 8.230 nan 0.000 0.590 245 Q N 5.219 125.003 119.800 -0.027 0.000 2.288 245 Q HA 0.435 4.777 4.340 0.003 0.000 0.254 245 Q C -0.171 175.778 176.000 -0.086 0.000 0.932 245 Q CA -0.047 55.727 55.803 -0.049 0.000 0.902 245 Q CB 1.080 29.791 28.738 -0.045 0.000 1.203 245 Q HN 0.614 nan 8.270 nan 0.000 0.415 246 I N 3.125 123.627 120.570 -0.114 0.000 2.330 246 I HA 0.264 4.436 4.170 0.003 0.000 0.289 246 I C -0.212 175.736 176.117 -0.283 0.000 1.001 246 I CA -0.710 60.489 61.300 -0.169 0.000 1.193 246 I CB 1.317 39.234 38.000 -0.137 0.000 1.345 246 I HN 0.182 nan 8.210 nan 0.000 0.461 247 V N 5.849 125.556 119.914 -0.344 0.000 2.384 247 V HA 0.597 4.719 4.120 0.003 0.000 0.287 247 V C 0.712 176.475 176.094 -0.552 0.000 1.020 247 V CA -0.592 61.412 62.300 -0.493 0.000 0.850 247 V CB 1.553 33.035 31.823 -0.569 0.000 0.987 247 V HN 0.893 nan 8.190 nan 0.000 0.436 248 G N 3.436 111.723 108.800 -0.855 0.000 2.400 248 G HA2 0.601 4.563 3.960 0.003 0.000 0.301 248 G HA3 0.601 4.563 3.960 0.003 0.000 0.301 248 G C -0.955 173.706 174.900 -0.397 0.000 1.154 248 G CA -0.404 44.061 45.100 -1.058 0.000 0.852 248 G HN 0.576 nan 8.290 nan 0.000 0.511 249 V N 1.760 121.612 119.914 -0.104 0.000 2.483 249 V HA 0.459 4.581 4.120 0.003 0.000 0.297 249 V C -1.124 175.033 176.094 0.106 0.000 1.027 249 V CA -0.708 61.609 62.300 0.030 0.000 0.855 249 V CB 1.774 33.556 31.823 -0.070 0.000 0.995 249 V HN 0.814 nan 8.190 nan 0.000 0.424 250 D N 5.863 126.295 120.400 0.054 0.000 2.896 250 D HA 0.573 5.215 4.640 0.003 0.000 0.241 250 D C -2.860 173.259 176.300 -0.302 0.000 1.188 250 D CA -1.579 52.363 54.000 -0.096 0.000 0.879 250 D CB 3.518 44.237 40.800 -0.134 0.000 1.553 250 D HN 0.286 nan 8.370 nan 0.000 0.515 251 P HA 0.114 nan 4.420 nan 0.000 0.275 251 P C -0.549 176.452 177.300 -0.498 0.000 1.228 251 P CA -0.255 62.501 63.100 -0.574 0.000 0.786 251 P CB 0.318 31.419 31.700 -0.999 0.000 0.927 252 Y N 0.966 121.077 120.300 -0.314 0.000 2.717 252 Y HA 0.254 4.806 4.550 0.004 0.000 0.330 252 Y C 2.088 177.887 175.900 -0.169 0.000 1.217 252 Y CA 2.334 60.322 58.100 -0.188 0.000 1.506 252 Y CB -0.561 37.828 38.460 -0.119 0.000 1.268 252 Y HN 0.826 nan 8.280 nan 0.000 0.561 253 G N 1.292 110.166 108.800 0.123 0.000 2.201 253 G HA2 -0.238 3.724 3.960 0.003 0.000 0.212 253 G HA3 -0.238 3.724 3.960 0.003 0.000 0.212 253 G C 0.172 175.165 174.900 0.154 0.000 0.994 253 G CA 0.045 45.263 45.100 0.196 0.000 0.644 253 G HN 0.815 nan 8.290 nan 0.000 0.508 254 S N -0.345 115.357 115.700 0.003 0.000 2.621 254 S HA 0.703 5.175 4.470 0.003 0.000 0.302 254 S C 0.844 175.390 174.600 -0.091 0.000 1.093 254 S CA -0.074 58.095 58.200 -0.051 0.000 1.017 254 S CB 1.200 64.309 63.200 -0.151 0.000 1.077 254 S HN 1.253 nan 8.310 nan 0.000 0.517 255 I N 1.946 122.454 120.570 -0.102 0.000 3.936 255 I HA 0.389 4.561 4.170 0.003 0.000 0.330 255 I C 0.834 176.838 176.117 -0.189 0.000 1.509 255 I CA 0.316 61.548 61.300 -0.112 0.000 1.126 255 I CB -0.273 37.705 38.000 -0.037 0.000 1.115 255 I HN 0.523 nan 8.210 nan 0.000 0.424 256 L N 1.222 122.262 121.223 -0.305 0.000 2.093 256 L HA 0.163 4.505 4.340 0.003 0.000 0.208 256 L C 1.895 178.294 176.870 -0.785 0.000 1.085 256 L CA 0.737 55.308 54.840 -0.449 0.000 0.755 256 L CB -0.512 41.162 42.059 -0.642 0.000 0.904 256 L HN 0.449 nan 8.230 nan 0.000 0.435 257 A N 0.463 122.712 122.820 -0.952 0.000 2.425 257 A HA 0.416 4.738 4.320 0.003 0.000 0.242 257 A C -0.073 177.060 177.584 -0.751 0.000 1.077 257 A CA 0.049 51.283 52.037 -1.339 0.000 0.781 257 A CB 0.235 18.852 19.000 -0.639 0.000 1.020 257 A HN 0.220 nan 8.150 nan 0.000 0.494 258 R N 0.949 121.031 120.500 -0.697 0.000 2.750 258 R HA 0.584 4.926 4.340 0.003 0.000 0.281 258 R C -2.719 173.614 176.300 0.055 0.000 0.972 258 R CA -1.639 54.368 56.100 -0.154 0.000 0.912 258 R CB 1.514 31.815 30.300 0.002 0.000 1.187 258 R HN 0.587 nan 8.270 nan 0.000 0.464 259 P HA 0.077 nan 4.420 nan 0.000 0.274 259 P C -0.144 177.143 177.300 -0.021 0.000 1.237 259 P CA -0.234 62.876 63.100 0.016 0.000 0.793 259 P CB 1.008 32.731 31.700 0.038 0.000 0.977 260 A N 1.661 124.468 122.820 -0.022 0.000 1.986 260 A HA -0.231 4.091 4.320 0.003 0.000 0.220 260 A C 1.899 179.479 177.584 -0.007 0.000 1.171 260 A CA 1.811 53.833 52.037 -0.026 0.000 0.640 260 A CB -1.164 17.830 19.000 -0.010 0.000 0.811 260 A HN 0.566 nan 8.150 nan 0.000 0.451 261 E N 0.071 120.277 120.200 0.010 0.000 2.204 261 E HA -0.106 4.246 4.350 0.003 0.000 0.195 261 E C 1.685 178.308 176.600 0.037 0.000 0.990 261 E CA 0.655 57.070 56.400 0.025 0.000 0.821 261 E CB -0.391 29.326 29.700 0.029 0.000 0.750 261 E HN 0.671 nan 8.360 nan 0.000 0.477 262 L N 0.779 122.019 121.223 0.028 0.000 2.265 262 L HA -0.127 4.215 4.340 0.003 0.000 0.215 262 L C 1.176 178.081 176.870 0.058 0.000 1.117 262 L CA 0.656 55.522 54.840 0.043 0.000 0.782 262 L CB -0.254 41.811 42.059 0.011 0.000 0.914 262 L HN 0.188 nan 8.230 nan 0.000 0.441 263 N N -0.029 118.687 118.700 0.026 0.000 2.412 263 N HA 0.001 4.743 4.740 0.003 0.000 0.184 263 N C 0.191 175.761 175.510 0.101 0.000 1.101 263 N CA 0.311 53.383 53.050 0.036 0.000 0.881 263 N CB 0.125 38.597 38.487 -0.025 0.000 0.969 263 N HN 0.290 nan 8.380 nan 0.000 0.459 264 K N 1.103 121.558 120.400 0.092 0.000 2.453 264 K HA 0.076 4.399 4.320 0.003 0.000 0.280 264 K C 0.175 176.822 176.600 0.078 0.000 1.045 264 K CA 0.635 56.966 56.287 0.073 0.000 1.059 264 K CB 0.459 32.989 32.500 0.050 0.000 0.901 264 K HN -0.098 nan 8.250 nan 0.000 0.475 265 T N 0.753 115.338 114.554 0.052 0.000 2.830 265 T HA 0.089 4.441 4.350 0.003 0.000 0.322 265 T C -0.785 173.920 174.700 0.008 0.000 1.501 265 T CA -0.821 61.282 62.100 0.005 0.000 1.036 265 T CB 1.049 69.961 68.868 0.074 0.000 1.379 265 T HN 0.660 nan 8.240 nan 0.000 0.493 266 D N 1.148 121.535 120.400 -0.022 0.000 2.349 266 D HA 0.148 4.790 4.640 0.003 0.000 0.214 266 D C 0.653 176.975 176.300 0.036 0.000 1.063 266 D CA 0.070 54.074 54.000 0.006 0.000 0.847 266 D CB -0.127 40.667 40.800 -0.011 0.000 0.933 266 D HN 0.296 nan 8.370 nan 0.000 0.513 267 V N 1.395 121.338 119.914 0.048 0.000 2.508 267 V HA 0.071 4.193 4.120 0.003 0.000 0.281 267 V C 1.059 177.246 176.094 0.154 0.000 1.041 267 V CA 0.159 62.526 62.300 0.111 0.000 1.016 267 V CB 1.268 33.172 31.823 0.136 0.000 0.984 267 V HN 0.097 nan 8.190 nan 0.000 0.478 268 Q N 3.203 123.106 119.800 0.172 0.000 2.627 268 Q HA 0.255 4.597 4.340 0.003 0.000 0.201 268 Q C 0.275 176.394 176.000 0.197 0.000 0.912 268 Q CA -0.005 55.904 55.803 0.175 0.000 0.877 268 Q CB 0.463 29.287 28.738 0.142 0.000 1.125 268 Q HN 0.633 nan 8.270 nan 0.000 0.637 269 F N 2.143 122.125 119.950 0.054 0.000 2.412 269 F HA 0.273 4.802 4.527 0.003 0.000 0.348 269 F C -0.926 174.937 175.800 0.105 0.000 1.102 269 F CA -0.875 57.118 58.000 -0.013 0.000 1.196 269 F CB 0.446 39.446 39.000 -0.001 0.000 1.144 269 F HN 0.021 nan 8.300 nan 0.000 0.541 270 Y N 2.698 122.567 120.300 -0.719 0.000 2.553 270 Y HA 0.479 5.031 4.550 0.003 0.000 0.347 270 Y C 0.411 175.869 175.900 -0.736 0.000 1.019 270 Y CA -1.091 56.705 58.100 -0.506 0.000 1.032 270 Y CB 0.839 39.177 38.460 -0.204 0.000 1.284 270 Y HN 0.507 nan 8.280 nan 0.000 0.466 271 E N 1.110 121.307 120.200 -0.005 0.000 2.158 271 E HA -0.030 4.322 4.350 0.003 0.000 0.191 271 E C 0.377 177.223 176.600 0.410 0.000 0.982 271 E CA 0.518 57.080 56.400 0.271 0.000 0.823 271 E CB 0.382 30.544 29.700 0.771 0.000 0.766 271 E HN 0.486 nan 8.360 nan 0.000 0.468 272 V N 2.306 122.447 119.914 0.379 0.000 2.673 272 V HA -0.084 4.038 4.120 0.003 0.000 0.303 272 V C -0.088 176.132 176.094 0.211 0.000 1.046 272 V CA 0.398 62.822 62.300 0.207 0.000 1.126 272 V CB 0.500 32.198 31.823 -0.208 0.000 0.934 272 V HN 0.062 nan 8.190 nan 0.000 0.487 273 E N 4.369 124.676 120.200 0.178 0.000 2.195 273 E HA 0.636 4.988 4.350 0.003 0.000 0.271 273 E C 0.761 177.450 176.600 0.148 0.000 0.923 273 E CA -0.022 56.492 56.400 0.190 0.000 0.790 273 E CB 1.656 31.540 29.700 0.307 0.000 1.155 273 E HN 1.021 nan 8.360 nan 0.000 0.402 274 G N 2.019 110.882 108.800 0.106 0.000 2.213 274 G HA2 -0.238 3.725 3.960 0.003 0.000 0.236 274 G HA3 -0.238 3.725 3.960 0.003 0.000 0.236 274 G C 0.201 175.124 174.900 0.038 0.000 0.991 274 G CA 0.244 45.399 45.100 0.092 0.000 0.629 274 G HN 0.542 nan 8.290 nan 0.000 0.517 275 I N -2.266 118.305 120.570 0.001 0.000 2.740 275 I HA 0.819 4.991 4.170 0.003 0.000 0.303 275 I C 0.558 176.614 176.117 -0.102 0.000 1.044 275 I CA -0.779 60.487 61.300 -0.056 0.000 1.064 275 I CB 2.113 40.058 38.000 -0.091 0.000 1.249 275 I HN 1.667 nan 8.210 nan 0.000 0.433 276 G N 2.314 111.023 108.800 -0.153 0.000 2.879 276 G HA2 -0.117 3.845 3.960 0.003 0.000 0.686 276 G HA3 -0.117 3.845 3.960 0.003 0.000 0.686 276 G C -1.614 173.075 174.900 -0.351 0.000 1.115 276 G CA -0.689 44.308 45.100 -0.172 0.000 0.770 276 G HN 0.863 nan 8.290 nan 0.000 0.601 277 Y N 0.125 120.335 120.300 -0.149 0.000 2.615 277 Y HA 0.510 5.062 4.550 0.003 0.000 0.341 277 Y C 0.650 176.432 175.900 -0.197 0.000 1.089 277 Y CA -0.763 57.199 58.100 -0.230 0.000 1.049 277 Y CB 1.992 40.090 38.460 -0.603 0.000 1.296 277 Y HN 0.468 nan 8.280 nan 0.000 0.470 278 D N 0.947 121.410 120.400 0.106 0.000 2.340 278 D HA 0.102 4.744 4.640 0.003 0.000 0.220 278 D C -0.846 175.499 176.300 0.074 0.000 1.039 278 D CA 0.900 54.979 54.000 0.130 0.000 0.866 278 D CB -0.020 40.940 40.800 0.266 0.000 0.913 278 D HN 0.290 nan 8.370 nan 0.000 0.523 279 F N -1.597 118.256 119.950 -0.161 0.000 2.631 279 F HA 0.599 5.128 4.527 0.003 0.000 0.308 279 F C -3.032 172.704 175.800 -0.106 0.000 1.097 279 F CA -2.798 55.026 58.000 -0.294 0.000 0.952 279 F CB 1.192 39.683 39.000 -0.849 0.000 1.307 279 F HN -0.372 nan 8.300 nan 0.000 0.450 280 P HA 0.365 nan 4.420 nan 0.000 0.292 280 P C -2.864 174.580 177.300 0.239 0.000 1.326 280 P CA -1.514 61.677 63.100 0.152 0.000 0.787 280 P CB 1.098 32.951 31.700 0.256 0.000 0.903 281 P HA 0.049 nan 4.420 nan 0.000 0.269 281 P C 1.249 178.718 177.300 0.283 0.000 1.215 281 P CA 0.263 63.533 63.100 0.284 0.000 0.780 281 P CB 0.184 31.985 31.700 0.169 0.000 0.898 282 T N 0.919 115.622 114.554 0.248 0.000 2.737 282 T HA -0.144 4.208 4.350 0.003 0.000 0.269 282 T C 1.487 176.275 174.700 0.147 0.000 1.040 282 T CA 2.016 64.219 62.100 0.170 0.000 1.142 282 T CB -0.716 68.233 68.868 0.135 0.000 0.861 282 T HN 0.423 nan 8.240 nan 0.000 0.456 283 V N -1.419 118.585 119.914 0.150 0.000 3.305 283 V HA 0.225 4.347 4.120 0.003 0.000 0.269 283 V C 0.726 176.926 176.094 0.177 0.000 1.157 283 V CA 0.091 62.455 62.300 0.107 0.000 1.157 283 V CB -1.300 30.557 31.823 0.057 0.000 0.772 283 V HN 0.279 nan 8.190 nan 0.000 0.498 284 F N 3.277 123.248 119.950 0.034 0.000 2.444 284 F HA 0.511 5.040 4.527 0.003 0.000 0.360 284 F C -0.087 175.745 175.800 0.054 0.000 1.106 284 F CA -1.872 56.154 58.000 0.044 0.000 1.170 284 F CB 0.381 39.407 39.000 0.044 0.000 1.113 284 F HN 0.138 nan 8.300 nan 0.000 0.521 285 D N 5.275 125.732 120.400 0.095 0.000 2.472 285 D HA 0.119 4.761 4.640 0.003 0.000 0.234 285 D C 0.564 176.767 176.300 -0.163 0.000 1.088 285 D CA -0.370 53.571 54.000 -0.098 0.000 0.882 285 D CB 0.605 41.388 40.800 -0.027 0.000 1.037 285 D HN 0.624 nan 8.370 nan 0.000 0.520 286 D N 1.050 121.155 120.400 -0.493 0.000 2.348 286 D HA -0.163 4.479 4.640 0.003 0.000 0.216 286 D C 1.499 177.817 176.300 0.030 0.000 0.970 286 D CA 0.841 54.701 54.000 -0.233 0.000 0.889 286 D CB -0.391 40.173 40.800 -0.394 0.000 0.912 286 D HN 0.366 nan 8.370 nan 0.000 0.524 287 T N -1.766 112.802 114.554 0.024 0.000 3.035 287 T HA -0.077 4.275 4.350 0.003 0.000 0.268 287 T C 1.748 176.521 174.700 0.122 0.000 1.109 287 T CA 0.895 63.049 62.100 0.091 0.000 1.119 287 T CB -0.534 68.409 68.868 0.127 0.000 0.900 287 T HN 0.177 nan 8.240 nan 0.000 0.503 288 V N -1.038 118.943 119.914 0.112 0.000 3.647 288 V HA 0.478 4.600 4.120 0.003 0.000 0.279 288 V C 0.423 176.536 176.094 0.031 0.000 1.314 288 V CA -0.701 61.657 62.300 0.096 0.000 1.125 288 V CB -0.555 31.311 31.823 0.071 0.000 0.907 288 V HN 0.280 nan 8.190 nan 0.000 0.434 289 V N 1.819 121.751 119.914 0.029 0.000 2.370 289 V HA 0.398 4.520 4.120 0.003 0.000 0.279 289 V C 0.744 176.792 176.094 -0.076 0.000 1.029 289 V CA -0.251 61.988 62.300 -0.101 0.000 0.870 289 V CB 1.281 32.995 31.823 -0.182 0.000 0.984 289 V HN 0.330 nan 8.190 nan 0.000 0.451 290 D N 2.515 122.838 120.400 -0.128 0.000 2.183 290 D HA 0.053 4.696 4.640 0.003 0.000 0.205 290 D C 0.363 176.632 176.300 -0.052 0.000 0.962 290 D CA 1.323 55.286 54.000 -0.062 0.000 0.849 290 D CB 1.179 41.944 40.800 -0.058 0.000 0.978 290 D HN 0.358 nan 8.370 nan 0.000 0.488 291 V N -0.309 119.503 119.914 -0.169 0.000 3.048 291 V HA 0.397 4.519 4.120 0.003 0.000 0.303 291 V C -1.995 173.951 176.094 -0.248 0.000 1.214 291 V CA -0.857 61.399 62.300 -0.073 0.000 0.984 291 V CB 2.230 34.059 31.823 0.011 0.000 1.054 291 V HN -0.014 nan 8.190 nan 0.000 0.430 292 W N 2.596 123.899 121.300 0.005 0.000 2.627 292 W HA 0.771 5.434 4.660 0.004 0.000 0.339 292 W C -0.081 176.448 176.519 0.017 0.000 1.058 292 W CA -0.400 56.935 57.345 -0.017 0.000 1.223 292 W CB 2.455 31.908 29.460 -0.012 0.000 1.389 292 W HN 0.502 nan 8.180 nan 0.000 0.541 293 T N 3.827 118.526 114.554 0.240 0.000 2.824 293 T HA 0.323 4.675 4.350 0.003 0.000 0.282 293 T C -0.382 174.337 174.700 0.031 0.000 0.993 293 T CA -0.991 61.207 62.100 0.164 0.000 0.967 293 T CB 0.956 69.954 68.868 0.215 0.000 0.960 293 T HN -0.022 nan 8.240 nan 0.000 0.441 294 K N 3.478 123.803 120.400 -0.126 0.000 2.205 294 K HA 0.550 4.872 4.320 0.003 0.000 0.279 294 K C 0.061 176.401 176.600 -0.433 0.000 1.027 294 K CA -0.442 55.561 56.287 -0.473 0.000 0.932 294 K CB 1.171 33.078 32.500 -0.988 0.000 1.032 294 K HN 0.677 nan 8.250 nan 0.000 0.466 295 I N -2.029 118.266 120.570 -0.459 0.000 2.689 295 I HA 0.663 4.835 4.170 0.003 0.000 0.299 295 I C 0.235 176.227 176.117 -0.208 0.000 1.059 295 I CA -1.092 60.037 61.300 -0.285 0.000 1.055 295 I CB 2.320 40.153 38.000 -0.279 0.000 1.243 295 I HN 0.455 nan 8.210 nan 0.000 0.425 296 G N 2.040 110.791 108.800 -0.082 0.000 2.552 296 G HA2 0.274 4.236 3.960 0.003 0.000 0.324 296 G HA3 0.274 4.236 3.960 0.003 0.000 0.324 296 G C -0.097 174.651 174.900 -0.253 0.000 1.217 296 G CA -0.377 44.689 45.100 -0.056 0.000 0.989 296 G HN 0.709 nan 8.290 nan 0.000 0.490 297 D N 0.001 120.278 120.400 -0.206 0.000 2.158 297 D HA -0.181 4.461 4.640 0.003 0.000 0.197 297 D C 2.789 178.684 176.300 -0.675 0.000 0.995 297 D CA 1.907 55.633 54.000 -0.457 0.000 0.846 297 D CB -0.089 40.691 40.800 -0.034 0.000 0.941 297 D HN 0.383 nan 8.370 nan 0.000 0.456 298 S N 0.156 115.684 115.700 -0.286 0.000 2.447 298 S HA -0.122 4.350 4.470 0.003 0.000 0.233 298 S C 1.277 175.692 174.600 -0.309 0.000 1.006 298 S CA 0.777 58.860 58.200 -0.195 0.000 0.957 298 S CB 0.013 63.275 63.200 0.102 0.000 0.773 298 S HN 0.066 nan 8.310 nan 0.000 0.507 299 D N 0.412 120.546 120.400 -0.443 0.000 2.355 299 D HA 0.162 4.804 4.640 0.003 0.000 0.218 299 D C 1.406 177.377 176.300 -0.548 0.000 1.004 299 D CA 0.362 53.948 54.000 -0.691 0.000 0.880 299 D CB -0.023 40.294 40.800 -0.805 0.000 0.911 299 D HN 0.482 nan 8.370 nan 0.000 0.528 300 C N -0.287 118.626 119.300 -0.644 0.000 2.598 300 C HA 0.080 4.542 4.460 0.003 0.000 0.291 300 C C 2.346 176.922 174.990 -0.690 0.000 1.437 300 C CA -0.290 58.279 59.018 -0.748 0.000 1.864 300 C CB -1.038 26.016 27.740 -1.143 0.000 2.068 300 C HN 0.147 nan 8.230 nan 0.000 0.618 301 F N 1.812 121.441 119.950 -0.534 0.000 2.146 301 F HA 0.030 4.559 4.527 0.003 0.000 0.298 301 F C -0.361 175.255 175.800 -0.307 0.000 1.096 301 F CA 1.045 58.703 58.000 -0.570 0.000 1.275 301 F CB -2.634 36.102 39.000 -0.441 0.000 1.008 301 F HN 0.190 nan 8.300 nan 0.000 0.480 302 P HA -0.176 nan 4.420 nan 0.000 0.217 302 P C 1.908 179.210 177.300 0.003 0.000 1.150 302 P CA 1.298 64.425 63.100 0.045 0.000 0.832 302 P CB -0.083 31.656 31.700 0.064 0.000 0.787 303 M N -0.572 118.995 119.600 -0.054 0.000 2.175 303 M HA -0.076 4.406 4.480 0.003 0.000 0.264 303 M C 1.919 178.170 176.300 -0.082 0.000 1.063 303 M CA 1.739 57.014 55.300 -0.042 0.000 1.119 303 M CB -1.247 31.341 32.600 -0.019 0.000 1.377 303 M HN -0.261 nan 8.290 nan 0.000 0.415 304 S N 0.286 115.876 115.700 -0.184 0.000 2.359 304 S HA -0.119 4.353 4.470 0.003 0.000 0.224 304 S C 1.944 176.542 174.600 -0.002 0.000 1.035 304 S CA 1.108 59.186 58.200 -0.202 0.000 1.018 304 S CB -0.366 62.462 63.200 -0.620 0.000 0.876 304 S HN 0.458 nan 8.310 nan 0.000 0.448 305 R N 1.248 121.790 120.500 0.070 0.000 2.120 305 R HA 0.075 4.417 4.340 0.003 0.000 0.234 305 R C 2.324 178.673 176.300 0.082 0.000 1.123 305 R CA 0.925 57.118 56.100 0.156 0.000 0.975 305 R CB -0.496 29.921 30.300 0.194 0.000 0.866 305 R HN 0.450 nan 8.270 nan 0.000 0.446 306 R N 0.382 120.909 120.500 0.044 0.000 2.075 306 R HA -0.023 4.319 4.340 0.003 0.000 0.232 306 R C 2.479 178.789 176.300 0.017 0.000 1.126 306 R CA 1.002 57.118 56.100 0.027 0.000 0.963 306 R CB -0.432 29.877 30.300 0.014 0.000 0.858 306 R HN 0.150 nan 8.270 nan 0.000 0.435 307 L N 0.784 122.009 121.223 0.003 0.000 2.046 307 L HA -0.211 4.131 4.340 0.003 0.000 0.208 307 L C 1.825 178.700 176.870 0.007 0.000 1.077 307 L CA 1.591 56.429 54.840 -0.004 0.000 0.747 307 L CB -0.534 41.507 42.059 -0.030 0.000 0.896 307 L HN 0.301 nan 8.230 nan 0.000 0.432 308 N N -0.206 118.507 118.700 0.022 0.000 2.058 308 N HA -0.169 4.573 4.740 0.003 0.000 0.191 308 N C 1.809 177.339 175.510 0.033 0.000 1.037 308 N CA 1.176 54.243 53.050 0.029 0.000 0.848 308 N CB -0.217 38.308 38.487 0.063 0.000 1.021 308 N HN 0.318 nan 8.380 nan 0.000 0.422 309 A N 0.727 123.570 122.820 0.038 0.000 2.030 309 A HA 0.018 4.340 4.320 0.003 0.000 0.215 309 A C 1.662 179.262 177.584 0.026 0.000 1.164 309 A CA 0.809 52.866 52.037 0.034 0.000 0.697 309 A CB 0.084 19.108 19.000 0.039 0.000 0.827 309 A HN 0.237 nan 8.150 nan 0.000 0.457 310 E N -0.913 119.300 120.200 0.022 0.000 2.447 310 E HA 0.038 4.390 4.350 0.003 0.000 0.204 310 E C 0.706 177.315 176.600 0.015 0.000 0.977 310 E CA 0.236 56.645 56.400 0.015 0.000 0.950 310 E CB 0.330 30.035 29.700 0.009 0.000 0.975 310 E HN 0.448 nan 8.360 nan 0.000 0.496 311 E N -0.457 119.756 120.200 0.021 0.000 2.541 311 E HA 0.107 4.459 4.350 0.003 0.000 0.219 311 E C 0.962 177.590 176.600 0.046 0.000 0.922 311 E CA 0.480 56.898 56.400 0.030 0.000 1.095 311 E CB 1.446 31.165 29.700 0.031 0.000 1.112 311 E HN 0.260 nan 8.360 nan 0.000 0.516 312 G N 2.226 111.052 108.800 0.043 0.000 2.179 312 G HA2 -0.287 3.675 3.960 0.003 0.000 0.257 312 G HA3 -0.287 3.675 3.960 0.003 0.000 0.257 312 G C 0.163 175.111 174.900 0.079 0.000 1.010 312 G CA 0.394 45.527 45.100 0.054 0.000 0.736 312 G HN 0.193 nan 8.290 nan 0.000 0.513 313 L N 0.455 121.715 121.223 0.062 0.000 2.255 313 L HA 0.418 4.760 4.340 0.003 0.000 0.289 313 L C 1.126 177.906 176.870 -0.150 0.000 1.046 313 L CA -0.704 54.175 54.840 0.065 0.000 0.816 313 L CB 1.203 43.316 42.059 0.091 0.000 1.197 313 L HN 0.039 nan 8.230 nan 0.000 0.427 314 L N 4.351 125.445 121.223 -0.215 0.000 2.727 314 L HA 0.135 4.477 4.340 0.003 0.000 0.237 314 L C 0.493 177.019 176.870 -0.573 0.000 1.370 314 L CA -0.458 54.236 54.840 -0.243 0.000 1.248 314 L CB -0.589 41.448 42.059 -0.037 0.000 1.556 314 L HN 0.726 nan 8.230 nan 0.000 0.420 315 C N -1.975 116.939 119.300 -0.643 0.000 2.335 315 C HA 0.883 5.345 4.460 0.003 0.000 0.363 315 C C 1.195 176.160 174.990 -0.042 0.000 1.198 315 C CA -0.688 57.983 59.018 -0.580 0.000 2.279 315 C CB 0.607 28.017 27.740 -0.550 0.000 2.334 315 C HN 0.527 nan 8.230 nan 0.000 0.559 316 G N 0.159 109.002 108.800 0.072 0.000 2.606 316 G HA2 0.494 4.456 3.960 0.003 0.000 0.262 316 G HA3 0.494 4.456 3.960 0.003 0.000 0.262 316 G C 0.910 175.702 174.900 -0.179 0.000 1.394 316 G CA -0.006 45.247 45.100 0.255 0.000 1.044 316 G HN 1.264 nan 8.290 nan 0.000 0.553 317 G N -0.242 108.274 108.800 -0.474 0.000 2.414 317 G HA2 -0.162 3.800 3.960 0.003 0.000 0.215 317 G HA3 -0.162 3.800 3.960 0.003 0.000 0.215 317 G C 2.181 176.824 174.900 -0.429 0.000 1.188 317 G CA 2.091 46.846 45.100 -0.575 0.000 0.783 317 G HN 1.000 nan 8.290 nan 0.000 0.537 318 S N 0.589 116.137 115.700 -0.254 0.000 2.419 318 S HA -0.080 4.392 4.470 0.003 0.000 0.233 318 S C 2.390 176.890 174.600 -0.167 0.000 1.016 318 S CA 1.707 59.791 58.200 -0.193 0.000 0.974 318 S CB -0.377 62.771 63.200 -0.088 0.000 0.786 318 S HN 0.213 nan 8.310 nan 0.000 0.492 319 S N 1.931 117.551 115.700 -0.134 0.000 2.370 319 S HA 0.009 4.481 4.470 0.003 0.000 0.226 319 S C 2.133 176.650 174.600 -0.138 0.000 1.033 319 S CA 1.224 59.365 58.200 -0.098 0.000 1.011 319 S CB -1.187 61.968 63.200 -0.075 0.000 0.852 319 S HN 0.783 nan 8.310 nan 0.000 0.457 320 G N 1.145 109.808 108.800 -0.228 0.000 2.418 320 G HA2 -0.044 3.918 3.960 0.003 0.000 0.217 320 G HA3 -0.044 3.918 3.960 0.003 0.000 0.217 320 G C 1.442 176.227 174.900 -0.192 0.000 1.158 320 G CA 0.916 45.878 45.100 -0.230 0.000 0.771 320 G HN 0.561 nan 8.290 nan 0.000 0.545 321 G N 1.106 109.748 108.800 -0.264 0.000 2.418 321 G HA2 0.045 4.007 3.960 0.003 0.000 0.217 321 G HA3 0.045 4.007 3.960 0.003 0.000 0.217 321 G C 2.066 176.900 174.900 -0.111 0.000 1.158 321 G CA 1.553 46.517 45.100 -0.227 0.000 0.771 321 G HN 0.635 nan 8.290 nan 0.000 0.545 322 A N 0.275 123.031 122.820 -0.107 0.000 1.902 322 A HA -0.021 4.301 4.320 0.003 0.000 0.217 322 A C 2.329 179.891 177.584 -0.036 0.000 1.181 322 A CA 2.296 54.291 52.037 -0.069 0.000 0.623 322 A CB -0.369 18.591 19.000 -0.067 0.000 0.818 322 A HN 0.403 nan 8.150 nan 0.000 0.443 323 M N -1.128 118.452 119.600 -0.035 0.000 2.175 323 M HA -0.123 4.359 4.480 0.003 0.000 0.264 323 M C 1.985 178.281 176.300 -0.005 0.000 1.063 323 M CA 2.038 57.324 55.300 -0.022 0.000 1.119 323 M CB -0.680 31.901 32.600 -0.032 0.000 1.377 323 M HN 0.620 nan 8.290 nan 0.000 0.415 324 H N -0.182 118.837 119.070 -0.085 0.000 2.321 324 H HA -0.058 4.500 4.556 0.003 0.000 0.300 324 H C 1.716 177.020 175.328 -0.039 0.000 1.087 324 H CA 2.062 58.067 56.048 -0.073 0.000 1.319 324 H CB -0.151 29.549 29.762 -0.104 0.000 1.379 324 H HN 0.458 nan 8.280 nan 0.000 0.501 325 A N 0.983 123.886 122.820 0.138 0.000 1.930 325 A HA -0.047 4.275 4.320 0.003 0.000 0.217 325 A C 2.722 180.386 177.584 0.132 0.000 1.175 325 A CA 1.687 53.810 52.037 0.143 0.000 0.627 325 A CB -0.968 18.090 19.000 0.095 0.000 0.815 325 A HN 0.552 nan 8.150 nan 0.000 0.443 326 A N -0.239 122.607 122.820 0.043 0.000 1.933 326 A HA -0.042 4.280 4.320 0.003 0.000 0.218 326 A C 2.151 179.742 177.584 0.011 0.000 1.175 326 A CA 1.482 53.534 52.037 0.026 0.000 0.628 326 A CB -0.589 18.405 19.000 -0.011 0.000 0.814 326 A HN 0.471 nan 8.150 nan 0.000 0.444 327 L N -0.792 120.404 121.223 -0.045 0.000 2.046 327 L HA -0.214 4.128 4.340 0.003 0.000 0.208 327 L C 2.654 179.472 176.870 -0.087 0.000 1.077 327 L CA 1.848 56.637 54.840 -0.085 0.000 0.747 327 L CB -0.450 41.520 42.059 -0.149 0.000 0.896 327 L HN 0.624 nan 8.230 nan 0.000 0.432 328 E N -0.543 119.598 120.200 -0.099 0.000 2.051 328 E HA -0.249 4.103 4.350 0.003 0.000 0.192 328 E C 2.148 178.651 176.600 -0.161 0.000 0.991 328 E CA 1.307 57.623 56.400 -0.139 0.000 0.799 328 E CB -0.001 29.612 29.700 -0.145 0.000 0.748 328 E HN 0.562 nan 8.360 nan 0.000 0.449 329 H N -0.816 118.224 119.070 -0.050 0.000 2.436 329 H HA 0.054 4.612 4.556 0.003 0.000 0.294 329 H C 1.944 177.248 175.328 -0.040 0.000 1.048 329 H CA 0.990 57.014 56.048 -0.041 0.000 1.353 329 H CB 0.125 29.860 29.762 -0.044 0.000 1.414 329 H HN 0.300 nan 8.280 nan 0.000 0.536 330 A N 1.342 124.198 122.820 0.060 0.000 2.067 330 A HA -0.132 4.191 4.320 0.003 0.000 0.219 330 A C 2.316 179.894 177.584 -0.009 0.000 1.158 330 A CA 0.652 52.699 52.037 0.016 0.000 0.661 330 A CB -0.380 18.615 19.000 -0.008 0.000 0.801 330 A HN 0.294 nan 8.150 nan 0.000 0.452 331 R N -0.139 120.344 120.500 -0.028 0.000 2.241 331 R HA -0.081 4.261 4.340 0.003 0.000 0.224 331 R C 1.571 177.855 176.300 -0.028 0.000 1.101 331 R CA 1.270 57.347 56.100 -0.038 0.000 0.995 331 R CB -0.165 30.101 30.300 -0.057 0.000 0.870 331 R HN 0.507 nan 8.270 nan 0.000 0.463 332 K N 0.182 120.572 120.400 -0.016 0.000 2.365 332 K HA 0.021 4.343 4.320 0.003 0.000 0.199 332 K C 0.510 177.110 176.600 -0.000 0.000 1.045 332 K CA 0.546 56.830 56.287 -0.006 0.000 0.962 332 K CB 0.136 32.643 32.500 0.013 0.000 0.759 332 K HN 0.110 nan 8.250 nan 0.000 0.469 333 L N 0.949 122.172 121.223 -0.000 0.000 2.387 333 L HA 0.292 4.634 4.340 0.003 0.000 0.266 333 L C 0.335 177.202 176.870 -0.005 0.000 1.059 333 L CA -0.947 53.893 54.840 0.001 0.000 0.801 333 L CB 0.867 42.929 42.059 0.006 0.000 1.223 333 L HN -0.119 nan 8.230 nan 0.000 0.456 334 K N 0.512 120.911 120.400 -0.003 0.000 2.313 334 K HA 0.353 4.676 4.320 0.003 0.000 0.235 334 K C -0.823 175.774 176.600 -0.005 0.000 1.035 334 K CA -1.087 55.196 56.287 -0.006 0.000 0.868 334 K CB 1.256 33.753 32.500 -0.004 0.000 1.232 334 K HN 0.350 nan 8.250 nan 0.000 0.459 335 K N 0.264 120.660 120.400 -0.007 0.000 2.511 335 K HA -0.024 4.298 4.320 0.003 0.000 0.280 335 K C 0.712 177.312 176.600 0.000 0.000 1.008 335 K CA 1.672 57.955 56.287 -0.006 0.000 1.050 335 K CB -0.217 32.278 32.500 -0.008 0.000 0.889 335 K HN 0.759 nan 8.250 nan 0.000 0.484 336 G N 2.467 111.271 108.800 0.006 0.000 2.268 336 G HA2 -0.280 3.682 3.960 0.003 0.000 0.240 336 G HA3 -0.280 3.682 3.960 0.003 0.000 0.240 336 G C -0.003 174.911 174.900 0.024 0.000 1.010 336 G CA 0.106 45.214 45.100 0.015 0.000 0.618 336 G HN 0.650 nan 8.290 nan 0.000 0.516 337 Q N 0.107 119.919 119.800 0.020 0.000 2.382 337 Q HA 0.657 4.999 4.340 0.003 0.000 0.229 337 Q C 0.270 176.302 176.000 0.053 0.000 1.006 337 Q CA 0.009 55.828 55.803 0.028 0.000 0.916 337 Q CB 0.631 29.379 28.738 0.017 0.000 1.235 337 Q HN 0.442 nan 8.270 nan 0.000 0.512 338 R N 0.145 120.687 120.500 0.070 0.000 2.532 338 R HA 0.450 4.792 4.340 0.003 0.000 0.297 338 R C -1.506 174.859 176.300 0.108 0.000 0.984 338 R CA -0.502 55.683 56.100 0.141 0.000 0.884 338 R CB 1.645 32.050 30.300 0.174 0.000 1.182 338 R HN 0.570 nan 8.270 nan 0.000 0.442 339 C N 3.883 123.254 119.300 0.119 0.000 2.345 339 C HA 0.652 5.115 4.460 0.003 0.000 0.323 339 C C -0.359 174.705 174.990 0.123 0.000 1.276 339 C CA -0.356 58.706 59.018 0.074 0.000 1.543 339 C CB 0.805 28.561 27.740 0.025 0.000 2.211 339 C HN 0.625 nan 8.230 nan 0.000 0.493 340 V N 6.763 126.729 119.914 0.088 0.000 2.483 340 V HA 0.616 4.738 4.120 0.003 0.000 0.295 340 V C 0.051 176.166 176.094 0.035 0.000 1.035 340 V CA -0.332 62.024 62.300 0.093 0.000 0.896 340 V CB 1.609 33.466 31.823 0.057 0.000 0.986 340 V HN 0.865 nan 8.190 nan 0.000 0.447 341 V N 3.874 123.814 119.914 0.043 0.000 2.540 341 V HA 0.624 4.746 4.120 0.003 0.000 0.302 341 V C -0.441 175.670 176.094 0.028 0.000 1.035 341 V CA -0.754 61.554 62.300 0.013 0.000 0.873 341 V CB 1.735 33.562 31.823 0.006 0.000 0.992 341 V HN 0.586 nan 8.190 nan 0.000 0.428 342 I N 5.887 126.459 120.570 0.003 0.000 2.396 342 I HA 0.323 4.495 4.170 0.003 0.000 0.289 342 I C 0.051 176.194 176.117 0.042 0.000 1.056 342 I CA -0.187 61.123 61.300 0.017 0.000 1.365 342 I CB 0.933 38.918 38.000 -0.024 0.000 1.407 342 I HN 0.603 nan 8.210 nan 0.000 0.509 343 L N 8.875 130.163 121.223 0.108 0.000 2.297 343 L HA 0.282 4.624 4.340 0.003 0.000 0.277 343 L C -1.709 175.293 176.870 0.221 0.000 1.040 343 L CA -1.354 53.584 54.840 0.164 0.000 0.867 343 L CB 1.242 43.463 42.059 0.271 0.000 1.244 343 L HN 0.289 nan 8.230 nan 0.000 0.433 344 P HA -0.079 nan 4.420 nan 0.000 0.218 344 P C -0.326 177.101 177.300 0.210 0.000 1.152 344 P CA 1.033 64.220 63.100 0.144 0.000 0.826 344 P CB 0.234 31.986 31.700 0.088 0.000 0.790 345 D N -2.492 118.049 120.400 0.235 0.000 2.744 345 D HA 0.440 5.082 4.640 0.003 0.000 0.304 345 D C -0.258 176.192 176.300 0.250 0.000 1.179 345 D CA -0.998 53.164 54.000 0.269 0.000 1.024 345 D CB 0.464 41.406 40.800 0.237 0.000 1.453 345 D HN -0.037 nan 8.370 nan 0.000 0.529 346 G N -1.027 107.912 108.800 0.231 0.000 2.667 346 G HA2 0.491 4.453 3.960 0.003 0.000 0.310 346 G HA3 0.491 4.453 3.960 0.003 0.000 0.310 346 G C 1.179 176.184 174.900 0.175 0.000 1.259 346 G CA -0.577 44.597 45.100 0.123 0.000 1.019 346 G HN 0.677 nan 8.290 nan 0.000 0.496 347 I N -1.697 118.925 120.570 0.086 0.000 2.567 347 I HA -0.032 4.140 4.170 0.003 0.000 0.257 347 I C 2.353 178.446 176.117 -0.039 0.000 1.184 347 I CA 0.953 62.292 61.300 0.065 0.000 1.451 347 I CB -0.138 37.827 38.000 -0.058 0.000 1.089 347 I HN 0.516 nan 8.210 nan 0.000 0.441 348 R N 1.749 122.217 120.500 -0.052 0.000 2.103 348 R HA -0.204 4.138 4.340 0.003 0.000 0.242 348 R C 1.738 177.898 176.300 -0.233 0.000 1.142 348 R CA 2.111 58.144 56.100 -0.110 0.000 0.960 348 R CB -0.339 29.924 30.300 -0.062 0.000 0.858 348 R HN 0.441 nan 8.270 nan 0.000 0.439 349 N N -0.469 117.989 118.700 -0.404 0.000 2.573 349 N HA -0.125 4.617 4.740 0.003 0.000 0.187 349 N C -0.187 174.715 175.510 -1.012 0.000 1.107 349 N CA 0.941 53.528 53.050 -0.771 0.000 0.918 349 N CB 0.198 38.019 38.487 -1.111 0.000 0.966 349 N HN 0.387 nan 8.380 nan 0.000 0.448 350 Y N -1.232 118.970 120.300 -0.163 0.000 2.738 350 Y HA 0.320 4.872 4.550 0.003 0.000 0.249 350 Y C 1.374 176.994 175.900 -0.465 0.000 1.153 350 Y CA -0.453 57.456 58.100 -0.319 0.000 1.165 350 Y CB -0.003 38.273 38.460 -0.306 0.000 1.235 350 Y HN -0.153 nan 8.280 nan 0.000 0.559 351 M N -0.107 119.336 119.600 -0.262 0.000 2.149 351 M HA -0.118 4.364 4.480 0.003 0.000 0.261 351 M C 1.646 177.801 176.300 -0.242 0.000 1.064 351 M CA 1.915 57.070 55.300 -0.242 0.000 1.102 351 M CB -1.355 31.148 32.600 -0.161 0.000 1.369 351 M HN 0.417 nan 8.290 nan 0.000 0.408 352 T N -3.359 111.056 114.554 -0.233 0.000 3.186 352 T HA 0.253 4.605 4.350 0.003 0.000 0.257 352 T C 1.005 175.472 174.700 -0.387 0.000 1.029 352 T CA -0.256 61.724 62.100 -0.199 0.000 0.916 352 T CB 0.737 69.549 68.868 -0.093 0.000 1.041 352 T HN 0.244 nan 8.240 nan 0.000 0.562 353 K N 0.426 120.422 120.400 -0.674 0.000 4.055 353 K HA 0.424 4.746 4.320 0.003 0.000 0.274 353 K C 1.193 176.948 176.600 -1.410 0.000 0.996 353 K CA -0.154 55.179 56.287 -1.590 0.000 1.764 353 K CB -0.241 31.533 32.500 -1.211 0.000 3.206 353 K HN 0.157 nan 8.250 nan 0.000 0.889 354 F N 1.139 120.281 119.950 -1.346 0.000 2.307 354 F HA -0.100 4.429 4.527 0.003 0.000 0.301 354 F C 1.486 177.158 175.800 -0.214 0.000 1.076 354 F CA 0.602 58.202 58.000 -0.668 0.000 1.383 354 F CB -0.885 37.674 39.000 -0.736 0.000 1.055 354 F HN -0.100 nan 8.300 nan 0.000 0.526 355 V N 0.017 119.372 119.914 -0.933 0.000 2.594 355 V HA -0.196 3.926 4.120 0.003 0.000 0.253 355 V C 1.549 177.522 176.094 -0.202 0.000 1.069 355 V CA 1.519 63.476 62.300 -0.572 0.000 1.082 355 V CB -0.950 30.533 31.823 -0.566 0.000 0.680 355 V HN 0.504 nan 8.190 nan 0.000 0.469 356 S N 0.065 115.678 115.700 -0.145 0.000 2.474 356 S HA 0.069 4.541 4.470 0.003 0.000 0.276 356 S C 0.916 175.606 174.600 0.150 0.000 1.227 356 S CA -0.670 57.543 58.200 0.022 0.000 1.050 356 S CB 0.703 63.938 63.200 0.058 0.000 0.939 356 S HN 0.385 nan 8.310 nan 0.000 0.490 357 D N 4.687 125.168 120.400 0.136 0.000 2.144 357 D HA -0.107 4.535 4.640 0.003 0.000 0.199 357 D C 1.458 177.875 176.300 0.194 0.000 0.984 357 D CA 1.502 55.605 54.000 0.172 0.000 0.834 357 D CB -0.301 40.581 40.800 0.136 0.000 0.955 357 D HN 0.689 nan 8.370 nan 0.000 0.465 358 N N -0.297 118.509 118.700 0.176 0.000 2.120 358 N HA -0.129 4.613 4.740 0.003 0.000 0.188 358 N C 1.464 177.083 175.510 0.182 0.000 1.024 358 N CA 0.762 53.906 53.050 0.157 0.000 0.852 358 N CB -0.414 38.152 38.487 0.131 0.000 1.003 358 N HN 0.334 nan 8.380 nan 0.000 0.424 359 W N 1.143 122.466 121.300 0.038 0.000 2.358 359 W HA -0.058 4.605 4.660 0.004 0.000 0.303 359 W C 1.858 178.419 176.519 0.069 0.000 1.208 359 W CA 1.121 58.488 57.345 0.037 0.000 1.274 359 W CB -0.001 29.474 29.460 0.024 0.000 1.138 359 W HN -0.050 nan 8.180 nan 0.000 0.515 360 M N 0.443 120.340 119.600 0.495 0.000 2.086 360 M HA -0.203 4.279 4.480 0.003 0.000 0.261 360 M C 1.819 178.197 176.300 0.131 0.000 1.067 360 M CA 1.933 57.495 55.300 0.437 0.000 1.116 360 M CB -1.594 31.278 32.600 0.454 0.000 1.348 360 M HN 0.143 nan 8.290 nan 0.000 0.407 361 E N 0.445 120.705 120.200 0.101 0.000 2.077 361 E HA -0.127 4.225 4.350 0.003 0.000 0.193 361 E C 2.055 178.596 176.600 -0.099 0.000 0.989 361 E CA 1.255 57.669 56.400 0.023 0.000 0.800 361 E CB -0.208 29.533 29.700 0.068 0.000 0.746 361 E HN 0.518 nan 8.360 nan 0.000 0.452 362 A N 1.131 123.867 122.820 -0.141 0.000 2.024 362 A HA -0.165 4.157 4.320 0.003 0.000 0.220 362 A C 1.860 179.235 177.584 -0.349 0.000 1.164 362 A CA 1.297 53.199 52.037 -0.224 0.000 0.643 362 A CB -0.215 18.641 19.000 -0.240 0.000 0.806 362 A HN 0.062 nan 8.150 nan 0.000 0.451 363 R N -1.060 119.128 120.500 -0.520 0.000 2.468 363 R HA 0.150 4.492 4.340 0.003 0.000 0.280 363 R C -0.229 175.527 176.300 -0.906 0.000 0.963 363 R CA 0.083 55.703 56.100 -0.800 0.000 1.083 363 R CB 0.238 29.826 30.300 -1.187 0.000 1.200 363 R HN 0.468 nan 8.270 nan 0.000 0.541 364 N N -0.022 118.391 118.700 -0.478 0.000 2.741 364 N HA -0.203 4.539 4.740 0.003 0.000 0.250 364 N C -0.279 175.146 175.510 -0.142 0.000 1.115 364 N CA 0.959 53.852 53.050 -0.261 0.000 0.724 364 N CB -1.308 37.058 38.487 -0.202 0.000 1.090 364 N HN 0.203 nan 8.380 nan 0.000 0.558 365 F N 0.278 120.263 119.950 0.059 0.000 2.664 365 F HA 0.250 4.779 4.527 0.004 0.000 0.296 365 F C 1.392 177.261 175.800 0.115 0.000 1.125 365 F CA 0.448 58.518 58.000 0.116 0.000 1.444 365 F CB 0.279 39.409 39.000 0.217 0.000 1.114 365 F HN 0.001 nan 8.300 nan 0.000 0.576 366 K N 0.296 120.837 120.400 0.235 0.000 2.523 366 K HA 0.247 4.569 4.320 0.003 0.000 0.257 366 K C -0.928 175.743 176.600 0.118 0.000 0.932 366 K CA -0.607 55.787 56.287 0.179 0.000 0.812 366 K CB 1.783 34.403 32.500 0.201 0.000 1.326 366 K HN -0.294 nan 8.250 nan 0.000 0.433 367 E N 3.174 123.439 120.200 0.108 0.000 2.283 367 E HA 0.298 4.650 4.350 0.003 0.000 0.278 367 E C -2.380 174.301 176.600 0.134 0.000 1.027 367 E CA -2.168 54.292 56.400 0.101 0.000 0.843 367 E CB 1.138 30.891 29.700 0.088 0.000 1.062 367 E HN 0.431 nan 8.360 nan 0.000 0.401 368 P HA 0.112 nan 4.420 nan 0.000 0.271 368 P C -0.675 176.823 177.300 0.331 0.000 1.218 368 P CA -0.272 63.008 63.100 0.300 0.000 0.780 368 P CB 0.660 32.570 31.700 0.349 0.000 0.901 369 V N 2.907 122.965 119.914 0.241 0.000 2.444 369 V HA 0.251 4.373 4.120 0.003 0.000 0.294 369 V C 0.415 176.214 176.094 -0.492 0.000 1.022 369 V CA -0.593 61.673 62.300 -0.056 0.000 0.850 369 V CB 1.460 33.239 31.823 -0.073 0.000 0.992 369 V HN 0.443 nan 8.190 nan 0.000 0.426 370 N N 3.276 121.389 118.700 -0.978 0.000 3.050 370 N HA 0.024 4.766 4.740 0.003 0.000 0.289 370 N C 1.239 176.245 175.510 -0.839 0.000 1.209 370 N CA 0.219 52.322 53.050 -1.578 0.000 1.154 370 N CB 0.138 37.521 38.487 -1.839 0.000 1.444 370 N HN 0.797 nan 8.380 nan 0.000 0.529 371 E N 0.519 120.316 120.200 -0.671 0.000 2.171 371 E HA -0.225 4.127 4.350 0.003 0.000 0.197 371 E C 0.121 176.327 176.600 -0.655 0.000 0.997 371 E CA 1.323 57.370 56.400 -0.588 0.000 0.810 371 E CB 0.080 29.414 29.700 -0.611 0.000 0.738 371 E HN 0.722 nan 8.360 nan 0.000 0.467 372 H N -1.960 116.798 119.070 -0.519 0.000 2.586 372 H HA 0.265 4.823 4.556 0.003 0.000 0.273 372 H C 0.761 175.763 175.328 -0.543 0.000 0.997 372 H CA 0.209 55.944 56.048 -0.523 0.000 1.177 372 H CB 1.242 30.631 29.762 -0.622 0.000 1.471 372 H HN 0.288 nan 8.280 nan 0.000 0.538 373 G N 1.434 109.955 108.800 -0.464 0.000 2.273 373 G HA2 -0.344 3.618 3.960 0.003 0.000 0.280 373 G HA3 -0.344 3.618 3.960 0.003 0.000 0.280 373 G C -0.563 174.179 174.900 -0.263 0.000 1.047 373 G CA -0.060 44.847 45.100 -0.323 0.000 0.869 373 G HN 0.629 nan 8.290 nan 0.000 0.502 374 H N -0.464 118.404 119.070 -0.337 0.000 3.070 374 H HA 0.106 4.664 4.556 0.003 0.000 0.313 374 H C 1.772 176.811 175.328 -0.481 0.000 0.997 374 H CA 0.144 55.871 56.048 -0.535 0.000 1.438 374 H CB 0.421 29.449 29.762 -1.223 0.000 1.455 374 H HN 0.583 nan 8.280 nan 0.000 0.575 375 W N 5.313 126.578 121.300 -0.057 0.000 2.364 375 W HA -0.171 4.491 4.660 0.004 0.000 0.281 375 W C 0.777 177.378 176.519 0.135 0.000 1.219 375 W CA 0.581 57.959 57.345 0.056 0.000 1.220 375 W CB -0.621 28.921 29.460 0.136 0.000 1.127 375 W HN 0.756 nan 8.180 nan 0.000 0.556 376 W N -0.871 120.105 121.300 -0.540 0.000 3.197 376 W HA 0.096 4.758 4.660 0.003 0.000 0.274 376 W C 1.987 178.463 176.519 -0.072 0.000 1.297 376 W CA -0.462 56.547 57.345 -0.559 0.000 1.662 376 W CB -1.774 26.981 29.460 -1.174 0.000 1.106 376 W HN -0.060 nan 8.180 nan 0.000 0.663 377 W N 2.659 123.666 121.300 -0.489 0.000 2.335 377 W HA -0.187 4.475 4.660 0.003 0.000 0.311 377 W C 1.056 177.543 176.519 -0.053 0.000 1.213 377 W CA 2.319 59.451 57.345 -0.355 0.000 1.274 377 W CB -0.604 28.587 29.460 -0.449 0.000 1.148 377 W HN -0.179 nan 8.180 nan 0.000 0.498 378 S N 0.789 116.617 115.700 0.214 0.000 2.575 378 S HA 0.166 4.638 4.470 0.003 0.000 0.215 378 S C 0.679 175.342 174.600 0.105 0.000 0.966 378 S CA -0.270 58.025 58.200 0.158 0.000 0.911 378 S CB -0.216 63.094 63.200 0.184 0.000 0.780 378 S HN -0.001 nan 8.310 nan 0.000 0.514 379 L N 2.065 123.364 121.223 0.125 0.000 2.461 379 L HA 0.311 4.654 4.340 0.003 0.000 0.272 379 L C 0.762 177.640 176.870 0.014 0.000 1.197 379 L CA -0.711 54.195 54.840 0.110 0.000 0.836 379 L CB 0.103 42.279 42.059 0.194 0.000 1.105 379 L HN 0.134 nan 8.230 nan 0.000 0.477 380 A N 3.117 125.938 122.820 0.002 0.000 2.445 380 A HA 0.230 4.552 4.320 0.003 0.000 0.242 380 A C 1.212 178.736 177.584 -0.101 0.000 1.075 380 A CA -0.286 51.724 52.037 -0.044 0.000 0.777 380 A CB 0.102 19.087 19.000 -0.025 0.000 1.013 380 A HN 0.817 nan 8.150 nan 0.000 0.493 381 I N 1.644 122.139 120.570 -0.125 0.000 2.315 381 I HA -0.360 3.812 4.170 0.003 0.000 0.251 381 I C 2.724 178.745 176.117 -0.160 0.000 1.125 381 I CA 1.718 62.916 61.300 -0.169 0.000 1.392 381 I CB -0.345 37.568 38.000 -0.146 0.000 1.065 381 I HN 0.760 nan 8.210 nan 0.000 0.424 382 A N 0.351 123.108 122.820 -0.104 0.000 2.024 382 A HA -0.215 4.107 4.320 0.003 0.000 0.220 382 A C 2.156 179.694 177.584 -0.076 0.000 1.164 382 A CA 1.522 53.513 52.037 -0.076 0.000 0.643 382 A CB -0.433 18.541 19.000 -0.044 0.000 0.806 382 A HN 0.409 nan 8.150 nan 0.000 0.451 383 E N 0.027 120.173 120.200 -0.091 0.000 2.265 383 E HA -0.129 4.223 4.350 0.003 0.000 0.196 383 E C 1.805 178.324 176.600 -0.135 0.000 0.996 383 E CA 0.690 57.057 56.400 -0.055 0.000 0.832 383 E CB -0.346 29.359 29.700 0.008 0.000 0.756 383 E HN 0.730 nan 8.360 nan 0.000 0.491 384 L N 0.519 121.553 121.223 -0.315 0.000 2.275 384 L HA -0.094 4.248 4.340 0.003 0.000 0.215 384 L C 0.543 177.364 176.870 -0.081 0.000 1.119 384 L CA 0.584 55.223 54.840 -0.334 0.000 0.790 384 L CB -0.509 41.327 42.059 -0.372 0.000 0.919 384 L HN 0.090 nan 8.230 nan 0.000 0.443 385 E N 0.598 120.764 120.200 -0.058 0.000 2.297 385 E HA -0.219 4.133 4.350 0.003 0.000 0.228 385 E C -0.244 176.343 176.600 -0.021 0.000 1.213 385 E CA -0.049 56.341 56.400 -0.017 0.000 0.712 385 E CB -1.720 27.994 29.700 0.023 0.000 1.202 385 E HN 0.438 nan 8.360 nan 0.000 0.376 386 L N 1.211 122.404 121.223 -0.049 0.000 2.485 386 L HA 0.184 4.526 4.340 0.003 0.000 0.275 386 L C -0.923 175.927 176.870 -0.032 0.000 1.207 386 L CA -1.313 53.501 54.840 -0.044 0.000 0.855 386 L CB -0.369 41.651 42.059 -0.066 0.000 1.114 386 L HN 0.018 nan 8.230 nan 0.000 0.485 387 P HA 0.187 nan 4.420 nan 0.000 0.274 387 P C -0.748 176.534 177.300 -0.030 0.000 1.237 387 P CA -0.592 62.495 63.100 -0.021 0.000 0.793 387 P CB 0.846 32.538 31.700 -0.015 0.000 0.977 388 A N 3.488 126.291 122.820 -0.029 0.000 2.531 388 A HA 0.274 4.596 4.320 0.003 0.000 0.236 388 A C -1.960 175.599 177.584 -0.041 0.000 1.062 388 A CA -0.807 51.209 52.037 -0.034 0.000 0.760 388 A CB -1.558 17.425 19.000 -0.029 0.000 0.995 388 A HN 0.411 nan 8.150 nan 0.000 0.501 389 P HA 0.119 nan 4.420 nan 0.000 0.266 389 P C -1.756 175.499 177.300 -0.075 0.000 1.215 389 P CA -0.835 62.227 63.100 -0.064 0.000 0.763 389 P CB 0.284 31.945 31.700 -0.065 0.000 0.806 390 P HA -0.030 nan 4.420 nan 0.000 0.225 390 P C -0.200 176.999 177.300 -0.168 0.000 1.156 390 P CA 0.988 64.024 63.100 -0.106 0.000 0.787 390 P CB 0.561 32.204 31.700 -0.096 0.000 0.802 391 V N 1.567 121.351 119.914 -0.217 0.000 2.447 391 V HA 0.336 4.458 4.120 0.003 0.000 0.292 391 V C -0.108 175.906 176.094 -0.134 0.000 1.021 391 V CA -0.543 61.621 62.300 -0.226 0.000 0.850 391 V CB 2.158 33.731 31.823 -0.416 0.000 1.005 391 V HN -0.129 nan 8.190 nan 0.000 0.426 392 I N 5.526 126.042 120.570 -0.089 0.000 2.382 392 I HA 0.409 4.581 4.170 0.003 0.000 0.286 392 I C -0.203 175.885 176.117 -0.048 0.000 1.002 392 I CA -0.514 60.748 61.300 -0.063 0.000 1.135 392 I CB 1.765 39.734 38.000 -0.052 0.000 1.288 392 I HN 0.365 nan 8.210 nan 0.000 0.448 393 L N 6.840 128.038 121.223 -0.042 0.000 2.416 393 L HA 0.213 4.555 4.340 0.003 0.000 0.272 393 L C 0.459 177.313 176.870 -0.026 0.000 1.161 393 L CA -0.175 54.648 54.840 -0.030 0.000 0.845 393 L CB 0.201 42.245 42.059 -0.025 0.000 1.119 393 L HN 0.490 nan 8.230 nan 0.000 0.464 394 K N 1.116 121.505 120.400 -0.020 0.000 2.087 394 K HA 0.170 4.492 4.320 0.003 0.000 0.255 394 K C 1.004 177.595 176.600 -0.015 0.000 0.988 394 K CA -0.223 56.053 56.287 -0.017 0.000 0.915 394 K CB 1.554 34.046 32.500 -0.014 0.000 1.043 394 K HN 0.663 nan 8.250 nan 0.000 0.457 395 S N -0.197 115.494 115.700 -0.014 0.000 2.595 395 S HA -0.107 4.365 4.470 0.003 0.000 0.235 395 S C 0.783 175.377 174.600 -0.009 0.000 0.974 395 S CA 0.943 59.135 58.200 -0.013 0.000 0.942 395 S CB -0.257 62.935 63.200 -0.013 0.000 0.766 395 S HN 0.650 nan 8.310 nan 0.000 0.536 396 D N 1.229 121.625 120.400 -0.008 0.000 2.349 396 D HA 0.302 4.944 4.640 0.003 0.000 0.214 396 D C 0.601 176.898 176.300 -0.004 0.000 1.063 396 D CA -0.038 53.959 54.000 -0.005 0.000 0.847 396 D CB -0.239 40.558 40.800 -0.004 0.000 0.933 396 D HN 0.442 nan 8.370 nan 0.000 0.513 397 A N 1.161 123.978 122.820 -0.005 0.000 2.445 397 A HA 0.439 4.761 4.320 0.003 0.000 0.242 397 A C 0.903 178.485 177.584 -0.002 0.000 1.075 397 A CA 0.039 52.074 52.037 -0.003 0.000 0.777 397 A CB 0.036 19.033 19.000 -0.005 0.000 1.013 397 A HN 0.341 nan 8.150 nan 0.000 0.493 398 T N -0.477 114.078 114.554 0.000 0.000 2.874 398 T HA 0.363 4.715 4.350 0.003 0.000 0.281 398 T C 1.235 175.936 174.700 0.002 0.000 0.994 398 T CA -0.166 61.935 62.100 0.001 0.000 1.015 398 T CB 0.911 69.781 68.868 0.002 0.000 1.028 398 T HN 0.436 nan 8.240 nan 0.000 0.523 399 V N 2.337 122.252 119.914 0.002 0.000 2.282 399 V HA -0.111 4.011 4.120 0.003 0.000 0.249 399 V C 2.920 179.016 176.094 0.004 0.000 1.057 399 V CA 2.597 64.898 62.300 0.003 0.000 1.032 399 V CB -1.575 30.249 31.823 0.003 0.000 0.645 399 V HN 1.136 nan 8.190 nan 0.000 0.447 400 G N -0.933 107.869 108.800 0.005 0.000 2.440 400 G HA2 -0.261 3.701 3.960 0.003 0.000 0.218 400 G HA3 -0.261 3.701 3.960 0.003 0.000 0.218 400 G C 1.460 176.365 174.900 0.008 0.000 1.154 400 G CA 1.001 46.105 45.100 0.006 0.000 0.767 400 G HN 0.588 nan 8.290 nan 0.000 0.552 401 E N 0.421 120.626 120.200 0.008 0.000 2.077 401 E HA -0.005 4.347 4.350 0.003 0.000 0.193 401 E C 2.931 179.540 176.600 0.015 0.000 0.989 401 E CA 0.771 57.178 56.400 0.012 0.000 0.800 401 E CB -0.179 29.526 29.700 0.009 0.000 0.746 401 E HN 0.413 nan 8.360 nan 0.000 0.452 402 A N 1.112 123.939 122.820 0.010 0.000 1.877 402 A HA -0.184 4.138 4.320 0.003 0.000 0.216 402 A C 2.186 179.780 177.584 0.017 0.000 1.186 402 A CA 1.179 53.222 52.037 0.010 0.000 0.620 402 A CB -0.620 18.383 19.000 0.003 0.000 0.822 402 A HN 0.144 nan 8.150 nan 0.000 0.443 403 I N -0.203 120.375 120.570 0.014 0.000 2.226 403 I HA -0.286 3.887 4.170 0.003 0.000 0.245 403 I C 2.972 179.101 176.117 0.020 0.000 1.100 403 I CA 1.058 62.367 61.300 0.015 0.000 1.374 403 I CB -0.361 37.645 38.000 0.009 0.000 1.057 403 I HN 0.359 nan 8.210 nan 0.000 0.413 404 A N 0.901 123.733 122.820 0.020 0.000 1.908 404 A HA -0.171 4.151 4.320 0.003 0.000 0.218 404 A C 2.308 179.917 177.584 0.042 0.000 1.181 404 A CA 1.486 53.536 52.037 0.021 0.000 0.627 404 A CB -0.842 18.169 19.000 0.017 0.000 0.818 404 A HN 0.381 nan 8.150 nan 0.000 0.445 405 L N -1.253 120.010 121.223 0.067 0.000 2.056 405 L HA -0.196 4.146 4.340 0.003 0.000 0.207 405 L C 2.892 179.860 176.870 0.164 0.000 1.078 405 L CA 1.505 56.432 54.840 0.146 0.000 0.749 405 L CB -0.432 41.691 42.059 0.108 0.000 0.901 405 L HN 0.420 nan 8.230 nan 0.000 0.433 406 M N -0.577 119.073 119.600 0.083 0.000 2.117 406 M HA -0.245 4.237 4.480 0.003 0.000 0.262 406 M C 2.379 178.712 176.300 0.055 0.000 1.065 406 M CA 1.667 57.007 55.300 0.066 0.000 1.114 406 M CB -0.377 32.243 32.600 0.033 0.000 1.361 406 M HN 0.147 nan 8.290 nan 0.000 0.408 407 K N 0.986 121.406 120.400 0.033 0.000 2.026 407 K HA -0.231 4.091 4.320 0.003 0.000 0.208 407 K C 2.054 178.647 176.600 -0.012 0.000 1.048 407 K CA 1.701 57.994 56.287 0.009 0.000 0.929 407 K CB -0.078 32.422 32.500 0.001 0.000 0.713 407 K HN 0.144 nan 8.250 nan 0.000 0.439 408 K N -0.277 120.104 120.400 -0.031 0.000 2.026 408 K HA -0.171 4.151 4.320 0.003 0.000 0.208 408 K C 1.683 178.140 176.600 -0.238 0.000 1.048 408 K CA 1.635 57.830 56.287 -0.154 0.000 0.929 408 K CB -0.075 32.293 32.500 -0.221 0.000 0.713 408 K HN 0.363 nan 8.250 nan 0.000 0.439 409 H N 0.161 119.227 119.070 -0.007 0.000 2.539 409 H HA 0.171 4.729 4.556 0.003 0.000 0.269 409 H C -0.162 175.162 175.328 -0.008 0.000 0.980 409 H CA 0.316 56.359 56.048 -0.007 0.000 1.152 409 H CB 0.343 30.099 29.762 -0.009 0.000 1.407 409 H HN 0.186 nan 8.280 nan 0.000 0.564 410 R N 0.339 120.878 120.500 0.064 0.000 3.264 410 R HA -0.134 4.208 4.340 0.003 0.000 0.251 410 R C -0.496 175.829 176.300 0.042 0.000 0.971 410 R CA 0.549 56.671 56.100 0.036 0.000 0.658 410 R CB -2.081 28.229 30.300 0.016 0.000 1.095 410 R HN 0.176 nan 8.270 nan 0.000 0.443 411 V N -3.998 115.945 119.914 0.049 0.000 3.040 411 V HA 0.547 4.669 4.120 0.003 0.000 0.312 411 V C 0.354 176.459 176.094 0.018 0.000 1.115 411 V CA -0.813 61.505 62.300 0.029 0.000 0.998 411 V CB 2.498 34.337 31.823 0.027 0.000 1.042 411 V HN -0.015 nan 8.190 nan 0.000 0.433 412 D N 0.873 121.277 120.400 0.006 0.000 2.398 412 D HA 0.180 4.822 4.640 0.003 0.000 0.210 412 D C 0.428 176.726 176.300 -0.002 0.000 1.094 412 D CA 0.588 54.590 54.000 0.003 0.000 0.839 412 D CB 0.621 41.421 40.800 -0.000 0.000 0.963 412 D HN 0.833 nan 8.370 nan 0.000 0.506 413 Q N 0.126 119.922 119.800 -0.007 0.000 2.435 413 Q HA 0.468 4.810 4.340 0.003 0.000 0.282 413 Q C -1.520 174.467 176.000 -0.023 0.000 1.020 413 Q CA -0.689 55.105 55.803 -0.014 0.000 0.820 413 Q CB 1.877 30.604 28.738 -0.018 0.000 1.436 413 Q HN -0.041 nan 8.270 nan 0.000 0.395 414 L N 1.401 122.607 121.223 -0.027 0.000 2.422 414 L HA 0.604 4.946 4.340 0.003 0.000 0.264 414 L C -2.482 174.364 176.870 -0.040 0.000 0.984 414 L CA -2.072 52.745 54.840 -0.039 0.000 0.819 414 L CB 2.894 44.929 42.059 -0.039 0.000 1.330 414 L HN 0.504 nan 8.230 nan 0.000 0.410 415 P HA 0.222 nan 4.420 nan 0.000 0.274 415 P C -1.132 176.143 177.300 -0.042 0.000 1.231 415 P CA -0.309 62.764 63.100 -0.045 0.000 0.790 415 P CB 1.650 33.320 31.700 -0.050 0.000 0.951 416 V N 2.292 122.183 119.914 -0.038 0.000 2.588 416 V HA 0.429 4.551 4.120 0.003 0.000 0.304 416 V C 0.479 176.553 176.094 -0.034 0.000 1.042 416 V CA -0.811 61.469 62.300 -0.034 0.000 0.877 416 V CB 1.901 33.706 31.823 -0.030 0.000 0.996 416 V HN 0.511 nan 8.190 nan 0.000 0.425 417 V N 0.402 120.297 119.914 -0.030 0.000 2.919 417 V HA 0.679 4.801 4.120 0.003 0.000 0.316 417 V C -0.367 175.713 176.094 -0.023 0.000 1.077 417 V CA -0.882 61.402 62.300 -0.028 0.000 0.977 417 V CB 1.898 33.704 31.823 -0.027 0.000 1.039 417 V HN 0.837 nan 8.190 nan 0.000 0.441 418 D N 1.996 122.383 120.400 -0.021 0.000 2.424 418 D HA 0.147 4.789 4.640 0.003 0.000 0.244 418 D C 1.363 177.654 176.300 -0.015 0.000 1.134 418 D CA 0.528 54.517 54.000 -0.017 0.000 0.881 418 D CB 1.394 42.184 40.800 -0.016 0.000 1.191 418 D HN 0.832 nan 8.370 nan 0.000 0.445 419 Q N 1.996 121.789 119.800 -0.012 0.000 2.291 419 Q HA -0.133 4.209 4.340 0.003 0.000 0.205 419 Q C 0.254 176.249 176.000 -0.009 0.000 0.970 419 Q CA 1.029 56.825 55.803 -0.010 0.000 0.876 419 Q CB 0.286 29.019 28.738 -0.009 0.000 0.935 419 Q HN 0.487 nan 8.270 nan 0.000 0.455 420 D N 1.406 121.801 120.400 -0.009 0.000 2.338 420 D HA -0.065 4.577 4.640 0.003 0.000 0.224 420 D C 0.812 177.107 176.300 -0.008 0.000 0.967 420 D CA 1.360 55.355 54.000 -0.007 0.000 0.896 420 D CB 0.193 40.990 40.800 -0.006 0.000 1.028 420 D HN 0.556 nan 8.370 nan 0.000 0.493 421 D N -1.308 119.087 120.400 -0.009 0.000 2.469 421 D HA 0.165 4.807 4.640 0.003 0.000 0.213 421 D C 1.511 177.804 176.300 -0.012 0.000 1.135 421 D CA 0.626 54.620 54.000 -0.010 0.000 0.834 421 D CB 0.356 41.151 40.800 -0.009 0.000 1.009 421 D HN 0.164 nan 8.370 nan 0.000 0.507 422 G N 0.713 109.504 108.800 -0.014 0.000 2.184 422 G HA2 -0.305 3.658 3.960 0.003 0.000 0.264 422 G HA3 -0.305 3.658 3.960 0.003 0.000 0.264 422 G C 0.441 175.330 174.900 -0.020 0.000 0.975 422 G CA 0.589 45.678 45.100 -0.017 0.000 0.642 422 G HN 0.918 nan 8.290 nan 0.000 0.536 423 S N -0.637 115.051 115.700 -0.020 0.000 2.572 423 S HA 0.540 5.012 4.470 0.003 0.000 0.279 423 S C 0.557 175.140 174.600 -0.028 0.000 1.341 423 S CA -0.184 58.002 58.200 -0.023 0.000 1.043 423 S CB 2.145 65.332 63.200 -0.021 0.000 0.887 423 S HN 1.056 nan 8.310 nan 0.000 0.516 424 V N 4.225 124.120 119.914 -0.032 0.000 2.521 424 V HA 0.082 4.204 4.120 0.003 0.000 0.286 424 V C 1.048 177.117 176.094 -0.041 0.000 1.034 424 V CA 0.097 62.375 62.300 -0.037 0.000 1.045 424 V CB 0.095 31.892 31.823 -0.042 0.000 0.974 424 V HN 0.927 nan 8.190 nan 0.000 0.480 425 L N 3.887 125.085 121.223 -0.041 0.000 2.425 425 L HA 0.507 4.849 4.340 0.003 0.000 0.215 425 L C 1.182 178.019 176.870 -0.054 0.000 1.065 425 L CA 0.932 55.745 54.840 -0.045 0.000 0.842 425 L CB 0.203 42.239 42.059 -0.038 0.000 1.033 425 L HN 0.910 nan 8.230 nan 0.000 0.474 426 G N -0.533 108.237 108.800 -0.050 0.000 2.347 426 G HA2 0.160 4.122 3.960 0.003 0.000 0.224 426 G HA3 0.160 4.122 3.960 0.003 0.000 0.224 426 G C -1.746 173.127 174.900 -0.044 0.000 1.318 426 G CA -0.468 44.601 45.100 -0.052 0.000 1.016 426 G HN -0.262 nan 8.290 nan 0.000 0.469 427 V N -0.120 119.770 119.914 -0.040 0.000 2.789 427 V HA 0.668 4.790 4.120 0.003 0.000 0.311 427 V C -0.240 175.838 176.094 -0.027 0.000 1.073 427 V CA -0.729 61.551 62.300 -0.034 0.000 0.921 427 V CB 1.822 33.624 31.823 -0.034 0.000 1.009 427 V HN 0.818 nan 8.190 nan 0.000 0.426 428 V N 3.428 123.328 119.914 -0.023 0.000 2.350 428 V HA 0.788 4.910 4.120 0.003 0.000 0.276 428 V C 0.656 176.742 176.094 -0.014 0.000 1.028 428 V CA 0.025 62.315 62.300 -0.016 0.000 0.860 428 V CB 1.326 33.141 31.823 -0.014 0.000 0.990 428 V HN 1.008 nan 8.190 nan 0.000 0.453 429 G N 2.547 111.341 108.800 -0.010 0.000 2.498 429 G HA2 0.412 4.374 3.960 0.003 0.000 0.312 429 G HA3 0.412 4.374 3.960 0.003 0.000 0.312 429 G C 0.213 175.111 174.900 -0.003 0.000 1.230 429 G CA -0.307 44.789 45.100 -0.007 0.000 0.968 429 G HN 0.444 nan 8.290 nan 0.000 0.481 430 Q N 0.065 119.864 119.800 -0.001 0.000 2.181 430 Q HA -0.145 4.197 4.340 0.003 0.000 0.205 430 Q C 2.417 178.418 176.000 0.002 0.000 0.980 430 Q CA 1.600 57.404 55.803 0.001 0.000 0.862 430 Q CB 0.008 28.747 28.738 0.002 0.000 0.905 430 Q HN 0.896 nan 8.270 nan 0.000 0.429 431 E N -0.137 120.064 120.200 0.002 0.000 2.153 431 E HA -0.140 4.212 4.350 0.003 0.000 0.194 431 E C 1.325 177.928 176.600 0.005 0.000 0.988 431 E CA 1.570 57.972 56.400 0.004 0.000 0.811 431 E CB -0.302 29.401 29.700 0.005 0.000 0.746 431 E HN 0.206 nan 8.360 nan 0.000 0.466 432 T N 1.441 115.997 114.554 0.004 0.000 2.976 432 T HA 0.163 4.515 4.350 0.003 0.000 0.257 432 T C 2.140 176.842 174.700 0.004 0.000 1.051 432 T CA 0.424 62.526 62.100 0.004 0.000 1.141 432 T CB -0.106 68.763 68.868 0.003 0.000 0.881 432 T HN 0.035 nan 8.240 nan 0.000 0.461 433 L N 0.660 121.884 121.223 0.002 0.000 2.046 433 L HA 0.013 4.355 4.340 0.003 0.000 0.208 433 L C 2.405 179.277 176.870 0.004 0.000 1.077 433 L CA 1.185 56.026 54.840 0.003 0.000 0.747 433 L CB -0.428 41.633 42.059 0.002 0.000 0.896 433 L HN 0.231 nan 8.230 nan 0.000 0.432 434 I N -0.361 120.211 120.570 0.004 0.000 2.315 434 I HA -0.288 3.884 4.170 0.003 0.000 0.248 434 I C 2.598 178.718 176.117 0.004 0.000 1.117 434 I CA 1.748 63.050 61.300 0.004 0.000 1.404 434 I CB 0.010 38.012 38.000 0.004 0.000 1.071 434 I HN 0.431 nan 8.210 nan 0.000 0.419 435 T N -2.080 112.477 114.554 0.005 0.000 2.857 435 T HA -0.151 4.201 4.350 0.003 0.000 0.266 435 T C 1.879 176.583 174.700 0.006 0.000 1.048 435 T CA 0.645 62.748 62.100 0.006 0.000 1.139 435 T CB -0.345 68.527 68.868 0.007 0.000 0.874 435 T HN 0.306 nan 8.240 nan 0.000 0.455 436 Q N 0.920 120.723 119.800 0.006 0.000 2.061 436 Q HA 0.008 4.350 4.340 0.003 0.000 0.204 436 Q C 2.469 178.472 176.000 0.005 0.000 0.984 436 Q CA 1.436 57.242 55.803 0.006 0.000 0.846 436 Q CB -0.449 28.292 28.738 0.005 0.000 0.902 436 Q HN 0.617 nan 8.270 nan 0.000 0.421 437 I N -0.338 120.235 120.570 0.005 0.000 2.193 437 I HA -0.220 3.952 4.170 0.003 0.000 0.240 437 I C 2.343 178.463 176.117 0.004 0.000 1.084 437 I CA 0.722 62.024 61.300 0.004 0.000 1.365 437 I CB -0.224 37.779 38.000 0.004 0.000 1.064 437 I HN -0.044 nan 8.210 nan 0.000 0.410 438 V N -0.417 119.500 119.914 0.004 0.000 2.323 438 V HA -0.188 3.934 4.120 0.003 0.000 0.244 438 V C 2.244 178.341 176.094 0.005 0.000 1.041 438 V CA 2.066 64.369 62.300 0.004 0.000 1.025 438 V CB -0.252 31.574 31.823 0.004 0.000 0.656 438 V HN 0.328 nan 8.190 nan 0.000 0.451 439 S N -1.250 114.454 115.700 0.005 0.000 2.497 439 S HA 0.187 4.659 4.470 0.003 0.000 0.221 439 S C 1.543 176.147 174.600 0.007 0.000 1.037 439 S CA 0.390 58.594 58.200 0.006 0.000 0.920 439 S CB 0.147 63.352 63.200 0.007 0.000 0.800 439 S HN 0.320 nan 8.310 nan 0.000 0.505 440 M N 1.316 120.921 119.600 0.007 0.000 2.383 440 M HA 0.347 4.829 4.480 0.003 0.000 0.247 440 M C 0.281 176.585 176.300 0.007 0.000 1.117 440 M CA 0.175 55.479 55.300 0.008 0.000 0.995 440 M CB -1.110 31.495 32.600 0.009 0.000 1.480 440 M HN 0.174 nan 8.290 nan 0.000 0.485 441 N N 1.905 120.608 118.700 0.006 0.000 2.747 441 N HA -0.188 4.554 4.740 0.003 0.000 0.249 441 N C -0.206 175.307 175.510 0.005 0.000 1.107 441 N CA 0.384 53.437 53.050 0.005 0.000 0.707 441 N CB -0.845 37.645 38.487 0.005 0.000 1.054 441 N HN 0.270 nan 8.380 nan 0.000 0.555 442 R N 1.098 121.601 120.500 0.005 0.000 2.522 442 R HA 0.125 4.467 4.340 0.003 0.000 0.284 442 R C 0.071 176.373 176.300 0.004 0.000 1.032 442 R CA 0.392 56.495 56.100 0.005 0.000 1.049 442 R CB 0.416 30.719 30.300 0.005 0.000 0.956 442 R HN 0.146 nan 8.270 nan 0.000 0.422 443 Q N 2.967 122.769 119.800 0.004 0.000 2.227 443 Q HA 0.113 4.455 4.340 0.003 0.000 0.245 443 Q C 0.569 176.571 176.000 0.003 0.000 0.926 443 Q CA -0.613 55.192 55.803 0.004 0.000 0.895 443 Q CB 1.261 30.001 28.738 0.004 0.000 1.230 443 Q HN 0.624 nan 8.270 nan 0.000 0.450 444 Q N 0.508 120.310 119.800 0.003 0.000 2.181 444 Q HA -0.107 4.235 4.340 0.003 0.000 0.205 444 Q C 1.560 177.562 176.000 0.003 0.000 0.980 444 Q CA 1.732 57.537 55.803 0.003 0.000 0.862 444 Q CB -0.074 28.666 28.738 0.003 0.000 0.905 444 Q HN 0.735 nan 8.270 nan 0.000 0.429 445 S N -0.262 115.440 115.700 0.003 0.000 2.593 445 S HA 0.020 4.492 4.470 0.003 0.000 0.217 445 S C 0.367 174.968 174.600 0.003 0.000 0.966 445 S CA -0.327 57.874 58.200 0.003 0.000 0.914 445 S CB 0.179 63.381 63.200 0.003 0.000 0.776 445 S HN 0.051 nan 8.310 nan 0.000 0.523 446 D N 3.469 123.870 120.400 0.003 0.000 2.360 446 D HA 0.339 4.981 4.640 0.003 0.000 0.242 446 D C -2.696 173.605 176.300 0.002 0.000 1.184 446 D CA -1.648 52.354 54.000 0.003 0.000 0.930 446 D CB 0.261 41.063 40.800 0.003 0.000 1.161 446 D HN 0.115 nan 8.370 nan 0.000 0.447 447 P HA 0.088 nan 4.420 nan 0.000 0.271 447 P C -0.070 177.230 177.300 -0.001 0.000 1.220 447 P CA -0.051 63.048 63.100 -0.000 0.000 0.768 447 P CB 0.716 32.416 31.700 -0.000 0.000 0.848 448 A N 4.832 127.651 122.820 -0.002 0.000 2.024 448 A HA -0.185 4.137 4.320 0.003 0.000 0.220 448 A C 1.702 179.283 177.584 -0.005 0.000 1.164 448 A CA 1.576 53.611 52.037 -0.003 0.000 0.643 448 A CB -1.382 17.615 19.000 -0.004 0.000 0.806 448 A HN 0.744 nan 8.150 nan 0.000 0.451 449 I N -4.152 116.414 120.570 -0.007 0.000 3.334 449 I HA -0.059 4.113 4.170 0.003 0.000 0.282 449 I C 1.399 177.512 176.117 -0.007 0.000 1.313 449 I CA 0.817 62.111 61.300 -0.009 0.000 1.396 449 I CB -0.223 37.770 38.000 -0.012 0.000 1.054 449 I HN -0.094 nan 8.210 nan 0.000 0.495 450 K N 2.161 122.559 120.400 -0.003 0.000 2.280 450 K HA 0.014 4.336 4.320 0.003 0.000 0.202 450 K C 1.635 178.234 176.600 -0.000 0.000 1.047 450 K CA 1.325 57.612 56.287 -0.000 0.000 0.942 450 K CB -0.136 32.365 32.500 0.002 0.000 0.739 450 K HN 0.576 nan 8.250 nan 0.000 0.457 451 A N 0.661 123.480 122.820 -0.003 0.000 2.500 451 A HA 0.144 4.466 4.320 0.003 0.000 0.267 451 A C 0.306 177.886 177.584 -0.007 0.000 1.290 451 A CA -0.476 51.559 52.037 -0.003 0.000 0.928 451 A CB -0.014 18.985 19.000 -0.002 0.000 1.066 451 A HN 0.147 nan 8.150 nan 0.000 0.516 452 L N 1.052 122.268 121.223 -0.011 0.000 2.455 452 L HA 0.234 4.576 4.340 0.003 0.000 0.272 452 L C -0.064 176.794 176.870 -0.021 0.000 1.174 452 L CA 0.107 54.936 54.840 -0.019 0.000 0.869 452 L CB 0.197 42.242 42.059 -0.023 0.000 1.130 452 L HN 0.298 nan 8.230 nan 0.000 0.474 453 N N 4.074 122.759 118.700 -0.024 0.000 2.485 453 N HA 0.183 4.925 4.740 0.003 0.000 0.243 453 N C 0.197 175.679 175.510 -0.047 0.000 0.987 453 N CA -0.093 52.941 53.050 -0.027 0.000 0.940 453 N CB 0.721 39.197 38.487 -0.018 0.000 1.122 453 N HN 0.639 nan 8.380 nan 0.000 0.509 454 K N 2.054 122.414 120.400 -0.067 0.000 2.418 454 K HA 0.145 4.467 4.320 0.003 0.000 0.195 454 K C 0.599 177.123 176.600 -0.127 0.000 1.035 454 K CA 0.351 56.577 56.287 -0.102 0.000 1.003 454 K CB 0.546 32.966 32.500 -0.134 0.000 0.793 454 K HN 0.308 nan 8.250 nan 0.000 0.494 455 R N 0.722 121.164 120.500 -0.096 0.000 2.359 455 R HA 0.130 4.472 4.340 0.003 0.000 0.231 455 R C 0.072 176.333 176.300 -0.066 0.000 0.913 455 R CA -0.071 55.975 56.100 -0.089 0.000 1.075 455 R CB -0.351 29.933 30.300 -0.027 0.000 1.087 455 R HN -0.077 nan 8.270 nan 0.000 0.515 456 V N 3.163 123.039 119.914 -0.062 0.000 2.617 456 V HA -0.087 4.035 4.120 0.003 0.000 0.304 456 V C 1.161 177.207 176.094 -0.081 0.000 1.040 456 V CA 0.221 62.484 62.300 -0.060 0.000 1.149 456 V CB 0.286 32.076 31.823 -0.055 0.000 0.914 456 V HN 0.055 nan 8.190 nan 0.000 0.487 457 I N 5.757 126.274 120.570 -0.089 0.000 2.692 457 I HA 0.201 4.373 4.170 0.003 0.000 0.284 457 I C 0.708 176.767 176.117 -0.097 0.000 1.159 457 I CA 0.408 61.642 61.300 -0.110 0.000 1.423 457 I CB 0.277 38.200 38.000 -0.127 0.000 1.380 457 I HN 0.620 nan 8.210 nan 0.000 0.580 458 R N 6.524 126.964 120.500 -0.099 0.000 2.360 458 R HA 0.653 4.995 4.340 0.003 0.000 0.318 458 R C -1.034 175.212 176.300 -0.091 0.000 0.950 458 R CA -0.631 55.417 56.100 -0.087 0.000 0.837 458 R CB 1.543 31.797 30.300 -0.077 0.000 1.165 458 R HN 0.460 nan 8.270 nan 0.000 0.458 459 L N 1.867 123.037 121.223 -0.089 0.000 2.346 459 L HA 0.408 4.750 4.340 0.003 0.000 0.274 459 L C 0.230 177.053 176.870 -0.078 0.000 1.007 459 L CA -0.984 53.802 54.840 -0.090 0.000 0.818 459 L CB 1.762 43.760 42.059 -0.101 0.000 1.284 459 L HN 0.558 nan 8.230 nan 0.000 0.424 460 N N 1.732 120.389 118.700 -0.072 0.000 2.508 460 N HA -0.022 4.720 4.740 0.003 0.000 0.264 460 N C 0.842 176.312 175.510 -0.067 0.000 1.216 460 N CA -0.092 52.921 53.050 -0.062 0.000 0.943 460 N CB 1.272 39.728 38.487 -0.052 0.000 1.113 460 N HN 0.804 nan 8.380 nan 0.000 0.447 461 E N 0.435 120.598 120.200 -0.061 0.000 2.409 461 E HA -0.127 4.225 4.350 0.003 0.000 0.198 461 E C 1.092 177.655 176.600 -0.061 0.000 1.024 461 E CA 0.836 57.196 56.400 -0.067 0.000 0.861 461 E CB -0.040 29.623 29.700 -0.060 0.000 0.788 461 E HN 0.572 nan 8.360 nan 0.000 0.521 462 S N 0.111 115.780 115.700 -0.050 0.000 2.496 462 S HA -0.031 4.441 4.470 0.003 0.000 0.224 462 S C 0.652 175.224 174.600 -0.046 0.000 0.996 462 S CA -0.209 57.966 58.200 -0.040 0.000 0.927 462 S CB -0.170 63.012 63.200 -0.030 0.000 0.774 462 S HN 0.232 nan 8.310 nan 0.000 0.524 463 E N 1.623 121.786 120.200 -0.062 0.000 2.392 463 E HA 0.327 4.679 4.350 0.003 0.000 0.259 463 E C 0.223 176.768 176.600 -0.091 0.000 1.108 463 E CA -0.365 55.992 56.400 -0.073 0.000 0.916 463 E CB 0.619 30.268 29.700 -0.085 0.000 0.989 463 E HN 0.587 nan 8.360 nan 0.000 0.432 464 I N -0.517 119.990 120.570 -0.105 0.000 2.581 464 I HA 0.012 4.184 4.170 0.003 0.000 0.288 464 I C 1.098 177.087 176.117 -0.212 0.000 1.047 464 I CA -0.564 60.653 61.300 -0.138 0.000 1.374 464 I CB 0.562 38.482 38.000 -0.134 0.000 1.423 464 I HN 0.454 nan 8.210 nan 0.000 0.549 465 L N 4.989 126.098 121.223 -0.191 0.000 2.131 465 L HA 0.019 4.361 4.340 0.003 0.000 0.210 465 L C 2.184 178.887 176.870 -0.278 0.000 1.092 465 L CA 2.199 56.931 54.840 -0.181 0.000 0.759 465 L CB -1.083 40.942 42.059 -0.057 0.000 0.903 465 L HN 0.951 nan 8.230 nan 0.000 0.435 466 G N -0.748 107.644 108.800 -0.681 0.000 2.469 466 G HA2 -0.371 3.591 3.960 0.003 0.000 0.219 466 G HA3 -0.371 3.591 3.960 0.003 0.000 0.219 466 G C 1.739 176.090 174.900 -0.914 0.000 1.150 466 G CA 0.994 45.113 45.100 -1.635 0.000 0.763 466 G HN 0.456 nan 8.290 nan 0.000 0.561 467 K N -0.366 119.715 120.400 -0.533 0.000 2.025 467 K HA -0.018 4.304 4.320 0.003 0.000 0.207 467 K C 2.444 178.920 176.600 -0.208 0.000 1.049 467 K CA 1.148 57.273 56.287 -0.271 0.000 0.933 467 K CB -0.290 32.102 32.500 -0.180 0.000 0.714 467 K HN 0.233 nan 8.250 nan 0.000 0.438 468 L N 1.150 122.246 121.223 -0.210 0.000 2.012 468 L HA -0.135 4.207 4.340 0.003 0.000 0.210 468 L C 2.182 178.961 176.870 -0.151 0.000 1.073 468 L CA 2.220 56.959 54.840 -0.168 0.000 0.748 468 L CB -0.817 41.136 42.059 -0.177 0.000 0.891 468 L HN 0.240 nan 8.230 nan 0.000 0.431 469 A N -0.663 122.056 122.820 -0.169 0.000 1.902 469 A HA -0.169 4.153 4.320 0.003 0.000 0.217 469 A C 2.318 179.875 177.584 -0.044 0.000 1.181 469 A CA 1.389 53.353 52.037 -0.121 0.000 0.623 469 A CB -0.508 18.443 19.000 -0.081 0.000 0.818 469 A HN 0.444 nan 8.150 nan 0.000 0.443 470 R N -0.356 120.117 120.500 -0.045 0.000 2.096 470 R HA -0.076 4.266 4.340 0.003 0.000 0.235 470 R C 2.079 178.387 176.300 0.013 0.000 1.127 470 R CA 1.442 57.561 56.100 0.031 0.000 0.968 470 R CB -1.098 29.237 30.300 0.058 0.000 0.861 470 R HN 0.457 nan 8.270 nan 0.000 0.440 471 V N 1.399 121.292 119.914 -0.034 0.000 2.358 471 V HA -0.163 3.959 4.120 0.003 0.000 0.246 471 V C 2.391 178.471 176.094 -0.023 0.000 1.047 471 V CA 1.328 63.607 62.300 -0.035 0.000 1.035 471 V CB -0.434 31.345 31.823 -0.073 0.000 0.658 471 V HN 0.197 nan 8.190 nan 0.000 0.452 472 L N -0.247 120.951 121.223 -0.042 0.000 2.456 472 L HA -0.104 4.238 4.340 0.003 0.000 0.224 472 L C 2.415 179.276 176.870 -0.014 0.000 1.148 472 L CA 0.989 55.806 54.840 -0.039 0.000 0.825 472 L CB -0.505 41.513 42.059 -0.069 0.000 0.937 472 L HN 0.418 nan 8.230 nan 0.000 0.450 473 E N -0.326 119.880 120.200 0.009 0.000 2.204 473 E HA -0.169 4.183 4.350 0.003 0.000 0.194 473 E C 1.938 178.561 176.600 0.038 0.000 0.989 473 E CA 1.549 57.968 56.400 0.033 0.000 0.824 473 E CB 0.207 29.947 29.700 0.067 0.000 0.756 473 E HN 0.538 nan 8.360 nan 0.000 0.477 474 V N -2.574 117.366 119.914 0.042 0.000 3.455 474 V HA 0.162 4.284 4.120 0.003 0.000 0.250 474 V C 0.196 176.317 176.094 0.044 0.000 1.230 474 V CA -0.066 62.267 62.300 0.054 0.000 1.105 474 V CB 0.477 32.354 31.823 0.091 0.000 0.850 474 V HN -0.149 nan 8.190 nan 0.000 0.461 475 D N 1.742 122.157 120.400 0.025 0.000 2.269 475 D HA 0.478 5.120 4.640 0.003 0.000 0.244 475 D C -1.979 174.319 176.300 -0.004 0.000 0.992 475 D CA -1.931 52.078 54.000 0.014 0.000 0.894 475 D CB 2.075 42.877 40.800 0.003 0.000 1.248 475 D HN 0.061 nan 8.370 nan 0.000 0.468 476 P HA -0.008 nan 4.420 nan 0.000 0.227 476 P C -0.068 177.216 177.300 -0.026 0.000 1.161 476 P CA 0.501 63.593 63.100 -0.014 0.000 0.788 476 P CB 0.501 32.196 31.700 -0.008 0.000 0.822 477 S N -1.711 113.970 115.700 -0.031 0.000 2.570 477 S HA 0.589 5.061 4.470 0.003 0.000 0.270 477 S C -1.236 173.333 174.600 -0.051 0.000 1.149 477 S CA -0.725 57.449 58.200 -0.042 0.000 0.837 477 S CB 2.085 65.261 63.200 -0.039 0.000 1.124 477 S HN -0.193 nan 8.310 nan 0.000 0.465 478 V N 1.818 121.695 119.914 -0.062 0.000 2.686 478 V HA 0.452 4.574 4.120 0.003 0.000 0.306 478 V C -0.732 175.318 176.094 -0.072 0.000 1.065 478 V CA -0.739 61.518 62.300 -0.072 0.000 0.894 478 V CB 1.675 33.447 31.823 -0.084 0.000 1.004 478 V HN 0.924 nan 8.190 nan 0.000 0.424 479 L N 5.340 126.520 121.223 -0.071 0.000 2.331 479 L HA 0.428 4.770 4.340 0.003 0.000 0.278 479 L C -0.496 176.331 176.870 -0.072 0.000 1.106 479 L CA -0.143 54.657 54.840 -0.068 0.000 0.824 479 L CB 0.628 42.649 42.059 -0.064 0.000 1.142 479 L HN 0.390 nan 8.230 nan 0.000 0.443 480 I N 5.097 125.625 120.570 -0.070 0.000 2.339 480 I HA 0.411 4.583 4.170 0.003 0.000 0.290 480 I C 0.051 176.131 176.117 -0.062 0.000 0.994 480 I CA -0.314 60.943 61.300 -0.072 0.000 1.191 480 I CB 1.245 39.198 38.000 -0.078 0.000 1.343 480 I HN 0.469 nan 8.210 nan 0.000 0.458 481 L N 5.023 126.210 121.223 -0.059 0.000 2.322 481 L HA 0.976 5.318 4.340 0.003 0.000 0.269 481 L C 0.509 177.351 176.870 -0.046 0.000 1.012 481 L CA -0.506 54.304 54.840 -0.050 0.000 0.815 481 L CB 2.178 44.207 42.059 -0.049 0.000 1.295 481 L HN 0.744 nan 8.230 nan 0.000 0.438 482 G N 0.369 109.146 108.800 -0.039 0.000 2.600 482 G HA2 0.398 4.360 3.960 0.003 0.000 0.293 482 G HA3 0.398 4.360 3.960 0.003 0.000 0.293 482 G C -1.886 172.997 174.900 -0.028 0.000 1.408 482 G CA -0.717 44.363 45.100 -0.034 0.000 0.782 482 G HN 0.374 nan 8.290 nan 0.000 0.482 483 K N 0.235 120.621 120.400 -0.024 0.000 2.110 483 K HA 0.289 4.611 4.320 0.003 0.000 0.263 483 K C 0.195 176.784 176.600 -0.018 0.000 0.975 483 K CA -0.482 55.793 56.287 -0.020 0.000 0.895 483 K CB 1.750 34.240 32.500 -0.017 0.000 1.060 483 K HN 0.517 nan 8.250 nan 0.000 0.448 484 N N 1.326 120.017 118.700 -0.016 0.000 2.288 484 N HA -0.022 4.720 4.740 0.003 0.000 0.237 484 N C -1.672 173.832 175.510 -0.011 0.000 1.311 484 N CA -1.149 51.893 53.050 -0.014 0.000 0.909 484 N CB 0.424 38.903 38.487 -0.013 0.000 1.167 484 N HN 0.313 nan 8.380 nan 0.000 0.476 485 P HA -0.109 nan 4.420 nan 0.000 0.218 485 P C 0.443 177.739 177.300 -0.007 0.000 1.149 485 P CA 0.961 64.056 63.100 -0.008 0.000 0.817 485 P CB 0.099 31.795 31.700 -0.007 0.000 0.785 486 A N -0.779 122.036 122.820 -0.008 0.000 1.930 486 A HA 0.241 4.563 4.320 0.003 0.000 0.217 486 A C 1.802 179.381 177.584 -0.008 0.000 1.175 486 A CA 1.683 53.716 52.037 -0.008 0.000 0.627 486 A CB -1.248 17.747 19.000 -0.008 0.000 0.815 486 A HN 0.282 nan 8.150 nan 0.000 0.443 487 G N -1.569 107.225 108.800 -0.010 0.000 2.148 487 G HA2 -0.158 3.804 3.960 0.003 0.000 0.157 487 G HA3 -0.158 3.804 3.960 0.003 0.000 0.157 487 G C 0.046 174.938 174.900 -0.012 0.000 1.012 487 G CA 0.262 45.355 45.100 -0.011 0.000 0.677 487 G HN 0.668 nan 8.290 nan 0.000 0.506 488 K N 1.178 121.571 120.400 -0.013 0.000 2.172 488 K HA 0.605 4.927 4.320 0.003 0.000 0.276 488 K C 1.096 177.685 176.600 -0.017 0.000 1.013 488 K CA -0.353 55.925 56.287 -0.014 0.000 0.913 488 K CB 1.441 33.933 32.500 -0.013 0.000 1.055 488 K HN 0.551 nan 8.250 nan 0.000 0.461 489 V N 1.707 121.610 119.914 -0.019 0.000 2.529 489 V HA 0.203 4.325 4.120 0.003 0.000 0.292 489 V C -0.286 175.793 176.094 -0.025 0.000 1.028 489 V CA -0.105 62.181 62.300 -0.023 0.000 1.074 489 V CB 0.207 32.015 31.823 -0.025 0.000 0.958 489 V HN 0.947 nan 8.190 nan 0.000 0.481 490 E N 4.260 124.444 120.200 -0.027 0.000 2.416 490 E HA 0.629 4.981 4.350 0.003 0.000 0.273 490 E C -1.203 175.377 176.600 -0.034 0.000 0.935 490 E CA -1.342 55.041 56.400 -0.028 0.000 0.784 490 E CB 2.093 31.778 29.700 -0.025 0.000 1.301 490 E HN 0.592 nan 8.360 nan 0.000 0.454 491 L N 2.162 123.364 121.223 -0.035 0.000 2.418 491 L HA 0.194 4.536 4.340 0.003 0.000 0.274 491 L C 0.453 177.299 176.870 -0.040 0.000 1.135 491 L CA 0.242 55.057 54.840 -0.040 0.000 0.870 491 L CB 0.443 42.477 42.059 -0.041 0.000 1.154 491 L HN 0.583 nan 8.230 nan 0.000 0.462 492 K N 4.271 124.645 120.400 -0.044 0.000 2.287 492 K HA 0.498 4.820 4.320 0.003 0.000 0.199 492 K C 0.077 176.649 176.600 -0.047 0.000 1.061 492 K CA 0.815 57.077 56.287 -0.043 0.000 0.976 492 K CB 0.353 32.827 32.500 -0.045 0.000 0.898 492 K HN 0.666 nan 8.250 nan 0.000 0.492 493 A N 0.630 123.419 122.820 -0.053 0.000 2.601 493 A HA 0.562 4.884 4.320 0.003 0.000 0.291 493 A C -2.008 175.541 177.584 -0.059 0.000 1.075 493 A CA -0.728 51.276 52.037 -0.056 0.000 0.671 493 A CB 1.028 19.991 19.000 -0.061 0.000 1.277 493 A HN 0.056 nan 8.150 nan 0.000 0.417 494 L N 1.348 122.536 121.223 -0.058 0.000 2.316 494 L HA 0.773 5.115 4.340 0.003 0.000 0.280 494 L C 0.279 177.112 176.870 -0.061 0.000 1.006 494 L CA -0.068 54.737 54.840 -0.059 0.000 0.836 494 L CB 0.888 42.914 42.059 -0.054 0.000 1.221 494 L HN 1.166 nan 8.230 nan 0.000 0.418 495 A N 3.307 126.085 122.820 -0.070 0.000 2.331 495 A HA 0.717 5.039 4.320 0.003 0.000 0.283 495 A C 0.218 177.760 177.584 -0.070 0.000 1.142 495 A CA 0.166 52.156 52.037 -0.078 0.000 0.812 495 A CB 0.264 19.204 19.000 -0.099 0.000 1.074 495 A HN 0.783 nan 8.150 nan 0.000 0.497 496 T N -0.423 114.091 114.554 -0.066 0.000 2.940 496 T HA 0.455 4.807 4.350 0.003 0.000 0.288 496 T C 0.785 175.445 174.700 -0.067 0.000 1.045 496 T CA -0.723 61.343 62.100 -0.057 0.000 1.018 496 T CB 1.220 70.062 68.868 -0.042 0.000 1.151 496 T HN 0.547 nan 8.240 nan 0.000 0.529 497 K N -0.395 119.970 120.400 -0.058 0.000 2.063 497 K HA -0.058 4.264 4.320 0.003 0.000 0.208 497 K C 1.955 178.512 176.600 -0.071 0.000 1.048 497 K CA 1.136 57.383 56.287 -0.066 0.000 0.928 497 K CB -0.469 32.002 32.500 -0.047 0.000 0.713 497 K HN 0.374 nan 8.250 nan 0.000 0.442 498 L N 1.776 122.968 121.223 -0.051 0.000 2.131 498 L HA -0.168 4.174 4.340 0.003 0.000 0.210 498 L C 1.399 178.243 176.870 -0.044 0.000 1.092 498 L CA 1.832 56.646 54.840 -0.043 0.000 0.759 498 L CB -0.354 41.689 42.059 -0.027 0.000 0.903 498 L HN 0.118 nan 8.230 nan 0.000 0.435 499 D N -0.897 119.472 120.400 -0.051 0.000 2.123 499 D HA -0.169 4.473 4.640 0.003 0.000 0.196 499 D C 2.287 178.550 176.300 -0.062 0.000 0.992 499 D CA 1.661 55.631 54.000 -0.049 0.000 0.833 499 D CB -0.144 40.614 40.800 -0.070 0.000 0.954 499 D HN 0.289 nan 8.370 nan 0.000 0.455 500 V N 1.167 121.011 119.914 -0.117 0.000 2.323 500 V HA -0.186 3.936 4.120 0.003 0.000 0.244 500 V C 2.745 178.723 176.094 -0.194 0.000 1.041 500 V CA 2.115 64.300 62.300 -0.192 0.000 1.025 500 V CB -0.792 30.873 31.823 -0.263 0.000 0.656 500 V HN 0.360 nan 8.190 nan 0.000 0.451 501 T N -1.309 113.150 114.554 -0.157 0.000 2.867 501 T HA -0.191 4.161 4.350 0.003 0.000 0.268 501 T C 1.898 176.549 174.700 -0.081 0.000 1.057 501 T CA 1.872 63.884 62.100 -0.146 0.000 1.136 501 T CB -0.767 68.040 68.868 -0.102 0.000 0.874 501 T HN 0.621 nan 8.240 nan 0.000 0.466 502 T N -0.466 114.068 114.554 -0.033 0.000 2.821 502 T HA -0.024 4.328 4.350 0.003 0.000 0.267 502 T C 1.626 176.349 174.700 0.039 0.000 1.046 502 T CA 0.802 62.904 62.100 0.004 0.000 1.139 502 T CB -0.958 67.921 68.868 0.018 0.000 0.871 502 T HN 0.336 nan 8.240 nan 0.000 0.454 503 F N 2.002 121.900 119.950 -0.088 0.000 2.134 503 F HA 0.106 4.635 4.527 0.003 0.000 0.299 503 F C 1.994 177.793 175.800 -0.001 0.000 1.097 503 F CA 0.821 58.795 58.000 -0.044 0.000 1.264 503 F CB -0.365 38.580 39.000 -0.092 0.000 1.001 503 F HN 0.085 nan 8.300 nan 0.000 0.479 504 I N 0.217 120.728 120.570 -0.097 0.000 2.179 504 I HA -0.306 3.866 4.170 0.003 0.000 0.242 504 I C 2.671 178.814 176.117 0.045 0.000 1.088 504 I CA 1.235 62.428 61.300 -0.179 0.000 1.357 504 I CB -0.958 36.733 38.000 -0.515 0.000 1.051 504 I HN 0.217 nan 8.210 nan 0.000 0.409 505 A N 0.682 123.494 122.820 -0.013 0.000 2.024 505 A HA -0.133 4.189 4.320 0.003 0.000 0.220 505 A C 2.453 180.039 177.584 0.003 0.000 1.164 505 A CA 1.727 53.771 52.037 0.012 0.000 0.643 505 A CB -0.682 18.314 19.000 -0.007 0.000 0.806 505 A HN 0.453 nan 8.150 nan 0.000 0.451 506 A N -1.272 121.525 122.820 -0.039 0.000 2.119 506 A HA 0.422 4.744 4.320 0.003 0.000 0.217 506 A C 1.601 179.116 177.584 -0.115 0.000 1.153 506 A CA 1.404 53.392 52.037 -0.082 0.000 0.692 506 A CB -1.126 17.798 19.000 -0.127 0.000 0.799 506 A HN 2.154 nan 8.150 nan 0.000 0.458 507 G N -0.894 107.867 108.800 -0.064 0.000 2.781 507 G HA2 -0.197 3.765 3.960 0.003 0.000 0.683 507 G HA3 -0.197 3.765 3.960 0.003 0.000 0.683 507 G C -0.248 174.232 174.900 -0.701 0.000 1.390 507 G CA -0.113 44.834 45.100 -0.255 0.000 0.850 507 G HN 0.622 nan 8.290 nan 0.000 0.557 508 K N 0.887 120.520 120.400 -1.277 0.000 2.412 508 K HA 0.250 4.572 4.320 0.003 0.000 0.284 508 K C 0.119 176.429 176.600 -0.483 0.000 1.046 508 K CA 0.213 55.771 56.287 -1.215 0.000 0.999 508 K CB 0.140 31.993 32.500 -1.079 0.000 0.941 508 K HN 0.469 nan 8.250 nan 0.000 0.474 509 Q N 2.824 122.464 119.800 -0.266 0.000 2.416 509 Q HA 0.526 4.868 4.340 0.003 0.000 0.279 509 Q C -1.000 174.994 176.000 -0.011 0.000 1.101 509 Q CA -0.818 54.919 55.803 -0.110 0.000 0.830 509 Q CB 2.243 30.941 28.738 -0.068 0.000 1.402 509 Q HN 0.568 nan 8.270 nan 0.000 0.445 510 K N 0.000 120.401 120.400 0.002 0.000 2.780 510 K HA 0.000 4.322 4.320 0.003 0.000 0.191 510 K CA 0.000 56.309 56.287 0.036 0.000 0.838 510 K CB 0.000 32.531 32.500 0.052 0.000 1.064 510 K HN 0.000 nan 8.250 nan 0.000 0.543