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 2r1k_1_A DATA FIRST_RESID 33 DATA SEQUENCE TGDLINTVRG PIPVSEAGFT LTHEHICGSS AGFLRAWPEF FGSRKALAEK DATA SEQUENCE AVRGLRHARA AGVQTIVDVS TFDIGRDVRL LAEVSRAADV HIVAATGLWF DATA SEQUENCE DPPLSMRMRS VEELTQFFLR EIQHGIEDTG IRAGIIXVAT TGKATPFQEL DATA SEQUENCE VLKAAARASL ATGVPVTTHT SASQRDGEQQ AAIFESEGLS PSRVCIGHSD DATA SEQUENCE DTDDLSYLTG LAARGYLVGL DRMPYSAIGL EGDASALALF GTRSWQTRAL DATA SEQUENCE LIKALIDRGY KDRILVSHDW LFGFSSYVTN IMDVMDRINP DGMAFVPLRV DATA SEQUENCE IPFLREKGVP PETLAGVTVA NPARFLSPT 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.691 174.700 -0.015 0.000 1.109 33 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 33 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 34 G N 1.400 110.190 108.800 -0.017 0.000 2.234 34 G HA2 -0.168 3.788 3.960 -0.006 0.000 0.235 34 G HA3 -0.168 3.788 3.960 -0.006 0.000 0.235 34 G C -0.215 174.670 174.900 -0.024 0.000 0.997 34 G CA 0.219 45.308 45.100 -0.019 0.000 0.623 34 G HN 1.015 nan 8.290 nan 0.000 0.514 35 D N 0.825 121.210 120.400 -0.026 0.000 2.304 35 D HA 0.575 5.211 4.640 -0.006 0.000 0.250 35 D C 0.448 176.724 176.300 -0.040 0.000 1.107 35 D CA 0.172 54.153 54.000 -0.032 0.000 0.885 35 D CB 1.024 41.806 40.800 -0.031 0.000 1.192 35 D HN 0.265 nan 8.370 nan 0.000 0.436 36 L N 3.236 124.432 121.223 -0.045 0.000 2.342 36 L HA 0.566 4.903 4.340 -0.006 0.000 0.271 36 L C -0.137 176.696 176.870 -0.062 0.000 1.008 36 L CA -0.891 53.918 54.840 -0.052 0.000 0.818 36 L CB 2.022 44.054 42.059 -0.045 0.000 1.296 36 L HN 0.185 nan 8.230 nan 0.000 0.427 37 I N 1.533 122.060 120.570 -0.072 0.000 2.545 37 I HA 0.279 4.445 4.170 -0.006 0.000 0.292 37 I C -0.432 175.641 176.117 -0.073 0.000 1.040 37 I CA -0.549 60.704 61.300 -0.077 0.000 1.068 37 I CB 2.248 40.198 38.000 -0.084 0.000 1.251 37 I HN 0.582 nan 8.210 nan 0.000 0.424 38 N N 3.418 122.079 118.700 -0.065 0.000 2.470 38 N HA 0.320 5.057 4.740 -0.006 0.000 0.268 38 N C -0.303 175.181 175.510 -0.045 0.000 1.136 38 N CA -0.078 52.940 53.050 -0.053 0.000 0.961 38 N CB 1.024 39.480 38.487 -0.052 0.000 1.067 38 N HN 0.671 nan 8.380 nan 0.000 0.468 39 T N -2.409 112.128 114.554 -0.029 0.000 2.910 39 T HA 0.250 4.596 4.350 -0.006 0.000 0.287 39 T C 1.221 175.926 174.700 0.007 0.000 1.050 39 T CA -0.913 61.186 62.100 -0.001 0.000 1.011 39 T CB 0.956 69.842 68.868 0.030 0.000 1.195 39 T HN 0.174 nan 8.240 nan 0.000 0.540 40 V N -1.029 118.898 119.914 0.021 0.000 3.305 40 V HA 0.213 4.329 4.120 -0.006 0.000 0.269 40 V C 1.686 177.791 176.094 0.018 0.000 1.157 40 V CA 0.736 63.045 62.300 0.014 0.000 1.157 40 V CB -1.248 30.585 31.823 0.016 0.000 0.772 40 V HN 0.817 nan 8.190 nan 0.000 0.498 41 R N 0.906 121.426 120.500 0.033 0.000 2.432 41 R HA 0.535 4.871 4.340 -0.006 0.000 0.260 41 R C 0.928 177.241 176.300 0.021 0.000 0.935 41 R CA 0.498 56.617 56.100 0.031 0.000 1.080 41 R CB 0.646 30.976 30.300 0.050 0.000 1.155 41 R HN 0.734 nan 8.270 nan 0.000 0.531 42 G N 1.851 110.656 108.800 0.009 0.000 2.483 42 G HA2 -0.159 3.797 3.960 -0.006 0.000 0.521 42 G HA3 -0.159 3.797 3.960 -0.006 0.000 0.521 42 G C -2.970 171.921 174.900 -0.014 0.000 1.278 42 G CA -1.236 43.862 45.100 -0.005 0.000 0.965 42 G HN -0.073 nan 8.290 nan 0.000 0.504 43 P HA 0.523 nan 4.420 nan 0.000 0.276 43 P C -0.021 177.251 177.300 -0.048 0.000 1.230 43 P CA 0.082 63.159 63.100 -0.039 0.000 0.776 43 P CB 0.840 32.520 31.700 -0.034 0.000 0.888 44 I N -0.107 120.414 120.570 -0.083 0.000 2.730 44 I HA 0.640 4.806 4.170 -0.006 0.000 0.298 44 I C -2.992 173.063 176.117 -0.102 0.000 1.089 44 I CA -3.732 57.498 61.300 -0.117 0.000 1.041 44 I CB 2.412 40.248 38.000 -0.272 0.000 1.235 44 I HN -0.017 nan 8.210 nan 0.000 0.423 45 P HA 0.103 nan 4.420 nan 0.000 0.271 45 P C 1.076 178.331 177.300 -0.075 0.000 1.216 45 P CA -0.253 62.810 63.100 -0.061 0.000 0.771 45 P CB 1.166 32.843 31.700 -0.038 0.000 0.864 46 V N 2.921 122.799 119.914 -0.060 0.000 2.277 46 V HA -0.332 3.784 4.120 -0.006 0.000 0.253 46 V C 2.259 178.331 176.094 -0.037 0.000 1.067 46 V CA 2.967 65.236 62.300 -0.050 0.000 1.047 46 V CB -1.456 30.345 31.823 -0.036 0.000 0.649 46 V HN 0.750 nan 8.190 nan 0.000 0.447 47 S N -1.054 114.630 115.700 -0.026 0.000 2.507 47 S HA -0.159 4.308 4.470 -0.006 0.000 0.235 47 S C 1.580 176.178 174.600 -0.003 0.000 0.988 47 S CA 1.470 59.663 58.200 -0.010 0.000 0.944 47 S CB -0.388 62.808 63.200 -0.006 0.000 0.762 47 S HN 0.770 nan 8.310 nan 0.000 0.526 48 E N 0.581 120.767 120.200 -0.024 0.000 2.447 48 E HA 0.300 4.647 4.350 -0.006 0.000 0.195 48 E C 2.106 178.705 176.600 -0.002 0.000 1.028 48 E CA 0.355 56.751 56.400 -0.006 0.000 0.876 48 E CB -0.085 29.605 29.700 -0.017 0.000 0.885 48 E HN 0.685 nan 8.360 nan 0.000 0.500 49 A N 1.584 124.379 122.820 -0.041 0.000 1.948 49 A HA -0.071 4.245 4.320 -0.006 0.000 0.220 49 A C 1.646 179.297 177.584 0.111 0.000 1.177 49 A CA 1.536 53.580 52.037 0.012 0.000 0.636 49 A CB -1.079 17.919 19.000 -0.004 0.000 0.815 49 A HN 0.375 nan 8.150 nan 0.000 0.449 50 G N -1.304 107.550 108.800 0.090 0.000 2.594 50 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.297 50 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.297 50 G C 0.083 175.080 174.900 0.162 0.000 1.273 50 G CA 0.229 45.403 45.100 0.123 0.000 0.974 50 G HN 1.111 nan 8.290 nan 0.000 0.552 51 F N 3.263 123.236 119.950 0.037 0.000 2.518 51 F HA 0.488 5.011 4.527 -0.007 0.000 0.375 51 F C 0.863 176.692 175.800 0.048 0.000 1.097 51 F CA 0.582 58.602 58.000 0.033 0.000 1.108 51 F CB -0.019 38.993 39.000 0.021 0.000 1.078 51 F HN 0.406 nan 8.300 nan 0.000 0.564 52 T N 7.827 122.539 114.554 0.262 0.000 2.809 52 T HA 0.430 4.776 4.350 -0.006 0.000 0.284 52 T C -0.206 174.615 174.700 0.200 0.000 0.992 52 T CA -0.615 61.618 62.100 0.222 0.000 0.957 52 T CB 0.986 69.927 68.868 0.121 0.000 0.942 52 T HN 0.335 nan 8.240 nan 0.000 0.439 53 L N 3.872 125.247 121.223 0.254 0.000 2.295 53 L HA 0.277 4.613 4.340 -0.006 0.000 0.288 53 L C 1.746 178.714 176.870 0.164 0.000 1.079 53 L CA -0.521 54.454 54.840 0.226 0.000 0.830 53 L CB 0.507 42.741 42.059 0.292 0.000 1.200 53 L HN 0.837 nan 8.230 nan 0.000 0.438 54 T N -2.055 112.580 114.554 0.136 0.000 3.129 54 T HA -0.027 4.319 4.350 -0.006 0.000 0.251 54 T C 0.440 175.229 174.700 0.147 0.000 1.117 54 T CA 0.289 62.468 62.100 0.131 0.000 1.034 54 T CB -0.312 68.621 68.868 0.109 0.000 0.968 54 T HN 0.600 nan 8.240 nan 0.000 0.526 55 H N 0.597 119.702 119.070 0.058 0.000 3.162 55 H HA 0.475 5.027 4.556 -0.007 0.000 0.309 55 H C -1.148 174.180 175.328 -0.000 0.000 1.156 55 H CA -0.532 55.529 56.048 0.021 0.000 1.586 55 H CB 0.616 30.418 29.762 0.067 0.000 1.740 55 H HN 0.045 nan 8.280 nan 0.000 0.525 56 E N 2.674 122.811 120.200 -0.104 0.000 2.458 56 E HA 0.330 4.676 4.350 -0.006 0.000 0.278 56 E C -1.004 175.238 176.600 -0.597 0.000 1.004 56 E CA -0.919 55.409 56.400 -0.119 0.000 0.823 56 E CB 2.087 31.804 29.700 0.028 0.000 1.396 56 E HN 0.591 nan 8.360 nan 0.000 0.463 57 H N 0.624 119.657 119.070 -0.061 0.000 2.806 57 H HA 0.321 4.873 4.556 -0.006 0.000 0.367 57 H C 0.986 176.248 175.328 -0.110 0.000 1.136 57 H CA -0.570 55.397 56.048 -0.135 0.000 1.178 57 H CB 1.813 31.427 29.762 -0.245 0.000 1.718 57 H HN 0.285 nan 8.280 nan 0.000 0.540 58 I N 0.369 120.978 120.570 0.065 0.000 2.233 58 I HA -0.093 4.073 4.170 -0.006 0.000 0.243 58 I C 1.201 177.365 176.117 0.079 0.000 1.093 58 I CA 1.106 62.505 61.300 0.165 0.000 1.380 58 I CB -0.089 37.994 38.000 0.138 0.000 1.067 58 I HN 0.321 nan 8.210 nan 0.000 0.413 59 C N 0.950 120.240 119.300 -0.016 0.000 2.642 59 C HA 0.711 5.167 4.460 -0.006 0.000 0.344 59 C C 0.395 175.288 174.990 -0.162 0.000 1.110 59 C CA -0.655 58.302 59.018 -0.102 0.000 1.298 59 C CB 0.507 28.129 27.740 -0.196 0.000 1.827 59 C HN 0.525 nan 8.230 nan 0.000 0.467 60 G N 4.075 112.732 108.800 -0.239 0.000 2.457 60 G HA2 0.529 4.485 3.960 -0.006 0.000 0.316 60 G HA3 0.529 4.485 3.960 -0.006 0.000 0.316 60 G C -0.066 174.779 174.900 -0.091 0.000 1.030 60 G CA 0.242 45.112 45.100 -0.383 0.000 1.073 60 G HN 0.928 nan 8.290 nan 0.000 0.430 61 S N 1.077 116.675 115.700 -0.170 0.000 3.605 61 S HA 0.849 5.315 4.470 -0.006 0.000 0.301 61 S C -0.104 174.393 174.600 -0.170 0.000 1.083 61 S CA -0.425 57.717 58.200 -0.096 0.000 1.109 61 S CB 1.349 64.585 63.200 0.061 0.000 1.364 61 S HN 0.530 nan 8.310 nan 0.000 0.758 62 S N 0.440 116.069 115.700 -0.118 0.000 2.595 62 S HA 0.760 5.226 4.470 -0.006 0.000 0.281 62 S C -0.771 173.786 174.600 -0.071 0.000 1.117 62 S CA -0.315 57.828 58.200 -0.096 0.000 0.873 62 S CB 1.493 64.641 63.200 -0.087 0.000 1.108 62 S HN 1.032 nan 8.310 nan 0.000 0.477 63 A N 0.646 123.328 122.820 -0.230 0.000 2.566 63 A HA 0.458 4.774 4.320 -0.006 0.000 0.245 63 A C 1.550 179.086 177.584 -0.081 0.000 1.056 63 A CA 0.793 52.618 52.037 -0.354 0.000 0.757 63 A CB -1.291 17.128 19.000 -0.968 0.000 0.979 63 A HN 2.041 nan 8.150 nan 0.000 0.508 64 G N 1.438 110.232 108.800 -0.010 0.000 2.234 64 G HA2 -0.374 3.582 3.960 -0.006 0.000 0.260 64 G HA3 -0.374 3.582 3.960 -0.006 0.000 0.260 64 G C 0.854 175.836 174.900 0.136 0.000 0.987 64 G CA 1.050 46.193 45.100 0.070 0.000 0.625 64 G HN 1.245 nan 8.290 nan 0.000 0.532 65 F N 0.720 120.697 119.950 0.044 0.000 2.113 65 F HA 0.229 4.753 4.527 -0.006 0.000 0.297 65 F C 2.453 178.372 175.800 0.198 0.000 1.103 65 F CA 2.130 60.197 58.000 0.111 0.000 1.248 65 F CB -0.258 38.779 39.000 0.063 0.000 0.999 65 F HN 0.211 nan 8.300 nan 0.000 0.475 66 L N 0.907 122.329 121.223 0.331 0.000 2.046 66 L HA -0.173 4.164 4.340 -0.006 0.000 0.208 66 L C 2.542 179.489 176.870 0.128 0.000 1.077 66 L CA 1.845 56.839 54.840 0.256 0.000 0.747 66 L CB -0.890 41.242 42.059 0.122 0.000 0.896 66 L HN 0.156 nan 8.230 nan 0.000 0.432 67 R N -0.771 119.783 120.500 0.090 0.000 2.091 67 R HA -0.167 4.170 4.340 -0.006 0.000 0.238 67 R C 2.072 178.397 176.300 0.043 0.000 1.136 67 R CA 1.586 57.724 56.100 0.063 0.000 0.959 67 R CB -0.324 30.011 30.300 0.059 0.000 0.856 67 R HN 0.519 nan 8.270 nan 0.000 0.437 68 A N -0.955 121.871 122.820 0.011 0.000 1.935 68 A HA -0.074 4.242 4.320 -0.006 0.000 0.214 68 A C 0.681 178.267 177.584 0.003 0.000 1.178 68 A CA 0.615 52.641 52.037 -0.019 0.000 0.640 68 A CB -0.054 18.921 19.000 -0.042 0.000 0.825 68 A HN 0.558 nan 8.150 nan 0.000 0.447 69 W N 1.154 122.251 121.300 -0.339 0.000 1.590 69 W HA 0.387 5.043 4.660 -0.007 0.000 0.299 69 W C -2.516 173.912 176.519 -0.152 0.000 0.872 69 W CA -2.315 54.822 57.345 -0.347 0.000 1.961 69 W CB 0.999 30.045 29.460 -0.691 0.000 2.140 69 W HN 0.156 nan 8.180 nan 0.000 0.433 70 P HA -0.187 nan 4.420 nan 0.000 0.220 70 P C 0.806 178.260 177.300 0.257 0.000 1.148 70 P CA 1.678 64.940 63.100 0.270 0.000 0.803 70 P CB 0.512 32.324 31.700 0.187 0.000 0.782 71 E N -0.668 119.653 120.200 0.201 0.000 2.265 71 E HA -0.132 4.214 4.350 -0.006 0.000 0.196 71 E C 1.630 178.206 176.600 -0.039 0.000 0.996 71 E CA 0.540 57.019 56.400 0.132 0.000 0.832 71 E CB -1.307 28.514 29.700 0.201 0.000 0.756 71 E HN 0.276 nan 8.360 nan 0.000 0.491 72 F N -0.083 119.584 119.950 -0.471 0.000 2.192 72 F HA -0.183 4.341 4.527 -0.006 0.000 0.301 72 F C 0.990 176.457 175.800 -0.555 0.000 1.079 72 F CA 1.190 58.702 58.000 -0.813 0.000 1.303 72 F CB 0.025 38.228 39.000 -1.327 0.000 1.024 72 F HN -0.025 nan 8.300 nan 0.000 0.494 73 F N 0.215 120.183 119.950 0.029 0.000 2.645 73 F HA 0.355 4.878 4.527 -0.007 0.000 0.300 73 F C 1.705 177.494 175.800 -0.018 0.000 1.115 73 F CA 0.443 58.464 58.000 0.035 0.000 1.355 73 F CB 0.033 39.126 39.000 0.155 0.000 1.026 73 F HN 0.189 nan 8.300 nan 0.000 0.536 74 G N 0.523 109.353 108.800 0.051 0.000 4.655 74 G HA2 -0.298 3.658 3.960 -0.006 0.000 0.220 74 G HA3 -0.298 3.658 3.960 -0.006 0.000 0.220 74 G C 0.350 175.305 174.900 0.091 0.000 1.403 74 G CA 0.272 45.403 45.100 0.051 0.000 0.931 74 G HN 0.814 nan 8.290 nan 0.000 0.654 75 S N -1.491 114.288 115.700 0.131 0.000 2.636 75 S HA 0.683 5.149 4.470 -0.006 0.000 0.268 75 S C 0.377 175.058 174.600 0.134 0.000 1.159 75 S CA 0.578 58.854 58.200 0.127 0.000 0.815 75 S CB 1.673 64.921 63.200 0.080 0.000 1.130 75 S HN 0.895 nan 8.310 nan 0.000 0.471 76 R N 0.914 121.478 120.500 0.106 0.000 2.096 76 R HA -0.036 4.300 4.340 -0.006 0.000 0.235 76 R C 2.079 178.399 176.300 0.033 0.000 1.127 76 R CA 1.710 57.847 56.100 0.062 0.000 0.968 76 R CB -0.386 29.943 30.300 0.049 0.000 0.861 76 R HN 0.742 nan 8.270 nan 0.000 0.440 77 K N -0.041 120.381 120.400 0.037 0.000 2.025 77 K HA -0.109 4.207 4.320 -0.006 0.000 0.207 77 K C 1.977 178.587 176.600 0.017 0.000 1.049 77 K CA 1.370 57.668 56.287 0.019 0.000 0.933 77 K CB -0.198 32.315 32.500 0.021 0.000 0.714 77 K HN 0.233 nan 8.250 nan 0.000 0.438 78 A N 1.574 124.415 122.820 0.035 0.000 1.917 78 A HA -0.204 4.112 4.320 -0.006 0.000 0.219 78 A C 2.074 179.678 177.584 0.034 0.000 1.182 78 A CA 1.642 53.700 52.037 0.036 0.000 0.633 78 A CB -0.754 18.279 19.000 0.055 0.000 0.819 78 A HN 0.413 nan 8.150 nan 0.000 0.448 79 L N -0.219 121.031 121.223 0.046 0.000 1.989 79 L HA -0.125 4.211 4.340 -0.006 0.000 0.211 79 L C 2.716 179.571 176.870 -0.025 0.000 1.071 79 L CA 2.481 57.331 54.840 0.016 0.000 0.749 79 L CB -0.913 41.115 42.059 -0.051 0.000 0.890 79 L HN 0.357 nan 8.230 nan 0.000 0.431 80 A N -0.979 121.820 122.820 -0.034 0.000 1.933 80 A HA -0.230 4.086 4.320 -0.006 0.000 0.218 80 A C 2.143 179.679 177.584 -0.080 0.000 1.175 80 A CA 1.871 53.876 52.037 -0.054 0.000 0.628 80 A CB -0.637 18.341 19.000 -0.036 0.000 0.814 80 A HN 0.653 nan 8.150 nan 0.000 0.444 81 E N -0.492 119.673 120.200 -0.059 0.000 2.072 81 E HA -0.186 4.160 4.350 -0.006 0.000 0.191 81 E C 2.085 178.620 176.600 -0.109 0.000 0.985 81 E CA 1.248 57.607 56.400 -0.069 0.000 0.801 81 E CB -0.154 29.522 29.700 -0.040 0.000 0.750 81 E HN 0.660 nan 8.360 nan 0.000 0.452 82 K N 0.985 121.328 120.400 -0.095 0.000 2.044 82 K HA -0.222 4.094 4.320 -0.006 0.000 0.210 82 K C 2.164 178.527 176.600 -0.394 0.000 1.049 82 K CA 1.437 57.645 56.287 -0.131 0.000 0.927 82 K CB -0.159 32.339 32.500 -0.003 0.000 0.713 82 K HN 0.096 nan 8.250 nan 0.000 0.443 83 A N 0.586 123.138 122.820 -0.447 0.000 1.865 83 A HA -0.136 4.180 4.320 -0.006 0.000 0.217 83 A C 2.277 179.478 177.584 -0.638 0.000 1.191 83 A CA 1.875 53.400 52.037 -0.853 0.000 0.623 83 A CB -0.833 17.991 19.000 -0.293 0.000 0.826 83 A HN 0.188 nan 8.150 nan 0.000 0.444 84 V N 0.230 119.955 119.914 -0.316 0.000 2.282 84 V HA -0.337 3.779 4.120 -0.006 0.000 0.249 84 V C 2.669 178.644 176.094 -0.199 0.000 1.057 84 V CA 2.424 64.600 62.300 -0.206 0.000 1.032 84 V CB -0.921 30.827 31.823 -0.125 0.000 0.645 84 V HN 0.534 nan 8.190 nan 0.000 0.447 85 R N 0.068 120.447 120.500 -0.202 0.000 2.083 85 R HA -0.142 4.194 4.340 -0.006 0.000 0.237 85 R C 2.534 178.751 176.300 -0.138 0.000 1.137 85 R CA 1.638 57.651 56.100 -0.145 0.000 0.951 85 R CB -1.049 29.178 30.300 -0.122 0.000 0.851 85 R HN 0.601 nan 8.270 nan 0.000 0.434 86 G N 1.295 109.924 108.800 -0.285 0.000 2.476 86 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.218 86 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.218 86 G C 1.451 176.351 174.900 -0.000 0.000 1.164 86 G CA 0.647 45.665 45.100 -0.137 0.000 0.768 86 G HN 0.146 nan 8.290 nan 0.000 0.560 87 L N -0.563 120.587 121.223 -0.121 0.000 2.156 87 L HA 0.058 4.394 4.340 -0.006 0.000 0.208 87 L C 3.143 179.999 176.870 -0.023 0.000 1.095 87 L CA 0.535 55.370 54.840 -0.008 0.000 0.770 87 L CB -0.278 41.763 42.059 -0.030 0.000 0.914 87 L HN 0.161 nan 8.230 nan 0.000 0.439 88 R N -1.049 119.427 120.500 -0.039 0.000 2.092 88 R HA -0.197 4.140 4.340 -0.006 0.000 0.231 88 R C 2.320 178.632 176.300 0.019 0.000 1.119 88 R CA 1.255 57.340 56.100 -0.024 0.000 0.970 88 R CB -0.372 29.908 30.300 -0.034 0.000 0.864 88 R HN 0.304 nan 8.270 nan 0.000 0.440 89 H N 0.718 119.746 119.070 -0.069 0.000 2.319 89 H HA -0.045 4.507 4.556 -0.007 0.000 0.299 89 H C 1.803 177.084 175.328 -0.078 0.000 1.092 89 H CA 1.943 57.952 56.048 -0.066 0.000 1.302 89 H CB -0.216 29.513 29.762 -0.055 0.000 1.373 89 H HN 0.230 nan 8.280 nan 0.000 0.497 90 A N 0.748 123.491 122.820 -0.128 0.000 1.902 90 A HA -0.162 4.154 4.320 -0.006 0.000 0.217 90 A C 2.512 179.977 177.584 -0.198 0.000 1.181 90 A CA 1.608 53.524 52.037 -0.202 0.000 0.623 90 A CB -0.667 18.284 19.000 -0.081 0.000 0.818 90 A HN 0.478 nan 8.150 nan 0.000 0.443 91 R N -0.445 119.982 120.500 -0.122 0.000 2.083 91 R HA -0.134 4.203 4.340 -0.006 0.000 0.237 91 R C 2.321 178.542 176.300 -0.132 0.000 1.137 91 R CA 1.462 57.492 56.100 -0.115 0.000 0.951 91 R CB -0.417 29.837 30.300 -0.078 0.000 0.851 91 R HN 0.452 nan 8.270 nan 0.000 0.434 92 A N 0.431 123.182 122.820 -0.115 0.000 1.978 92 A HA -0.090 4.226 4.320 -0.006 0.000 0.220 92 A C 2.112 179.607 177.584 -0.149 0.000 1.170 92 A CA 1.656 53.634 52.037 -0.098 0.000 0.636 92 A CB -0.486 18.489 19.000 -0.042 0.000 0.810 92 A HN 0.516 nan 8.150 nan 0.000 0.448 93 A N -2.158 120.519 122.820 -0.239 0.000 2.238 93 A HA 0.419 4.735 4.320 -0.006 0.000 0.208 93 A C 1.695 179.084 177.584 -0.325 0.000 1.177 93 A CA 1.245 53.112 52.037 -0.283 0.000 0.804 93 A CB -0.689 18.085 19.000 -0.377 0.000 0.823 93 A HN 1.804 nan 8.150 nan 0.000 0.482 94 G N -2.012 106.608 108.800 -0.300 0.000 2.192 94 G HA2 -0.168 3.788 3.960 -0.006 0.000 0.193 94 G HA3 -0.168 3.788 3.960 -0.006 0.000 0.193 94 G C 0.132 174.784 174.900 -0.413 0.000 0.999 94 G CA -0.091 44.824 45.100 -0.308 0.000 0.659 94 G HN 0.665 nan 8.290 nan 0.000 0.503 95 V N 1.556 121.193 119.914 -0.460 0.000 2.450 95 V HA 0.210 4.326 4.120 -0.006 0.000 0.281 95 V C 1.387 177.445 176.094 -0.060 0.000 1.019 95 V CA 1.272 63.394 62.300 -0.297 0.000 1.062 95 V CB 1.247 32.949 31.823 -0.202 0.000 0.979 95 V HN 0.535 nan 8.190 nan 0.000 0.477 96 Q N 2.265 122.110 119.800 0.075 0.000 2.396 96 Q HA 0.151 4.487 4.340 -0.006 0.000 0.220 96 Q C 0.204 176.292 176.000 0.147 0.000 0.900 96 Q CA 0.554 56.414 55.803 0.095 0.000 0.925 96 Q CB 0.799 29.626 28.738 0.149 0.000 1.065 96 Q HN 0.809 nan 8.270 nan 0.000 0.535 97 T N 1.102 115.769 114.554 0.188 0.000 2.916 97 T HA 0.549 4.895 4.350 -0.006 0.000 0.298 97 T C -0.815 173.984 174.700 0.165 0.000 1.031 97 T CA -0.656 61.563 62.100 0.198 0.000 0.993 97 T CB 1.635 70.619 68.868 0.194 0.000 1.045 97 T HN 0.201 nan 8.240 nan 0.000 0.454 98 I N -0.420 120.231 120.570 0.134 0.000 2.603 98 I HA 0.844 5.010 4.170 -0.006 0.000 0.300 98 I C -0.900 175.263 176.117 0.077 0.000 1.017 98 I CA -1.265 60.105 61.300 0.117 0.000 1.098 98 I CB 1.702 39.769 38.000 0.112 0.000 1.279 98 I HN 0.270 nan 8.210 nan 0.000 0.437 99 V N 4.359 124.308 119.914 0.057 0.000 2.334 99 V HA 0.179 4.295 4.120 -0.006 0.000 0.267 99 V C -0.140 175.909 176.094 -0.074 0.000 1.040 99 V CA -0.202 62.102 62.300 0.006 0.000 0.866 99 V CB 0.597 32.439 31.823 0.030 0.000 1.019 99 V HN 0.738 nan 8.190 nan 0.000 0.468 100 D N 4.690 125.039 120.400 -0.085 0.000 2.352 100 D HA 0.107 4.743 4.640 -0.006 0.000 0.245 100 D C 0.739 176.912 176.300 -0.211 0.000 1.224 100 D CA -0.280 53.623 54.000 -0.161 0.000 0.879 100 D CB 1.770 42.524 40.800 -0.077 0.000 1.057 100 D HN 0.447 nan 8.370 nan 0.000 0.491 101 V N 1.644 121.319 119.914 -0.397 0.000 3.337 101 V HA 0.267 4.384 4.120 -0.006 0.000 0.343 101 V C 0.384 176.370 176.094 -0.181 0.000 1.302 101 V CA -0.631 61.475 62.300 -0.323 0.000 1.268 101 V CB -0.729 30.799 31.823 -0.492 0.000 1.185 101 V HN 0.292 nan 8.190 nan 0.000 0.447 102 S N 2.835 118.476 115.700 -0.100 0.000 2.455 102 S HA 0.405 4.872 4.470 -0.006 0.000 0.278 102 S C 0.893 175.471 174.600 -0.036 0.000 1.216 102 S CA 0.190 58.371 58.200 -0.032 0.000 1.055 102 S CB 0.655 63.857 63.200 0.003 0.000 0.939 102 S HN 0.889 nan 8.310 nan 0.000 0.494 103 T N 0.941 115.478 114.554 -0.027 0.000 2.824 103 T HA 0.345 4.692 4.350 -0.006 0.000 0.277 103 T C 1.059 175.854 174.700 0.159 0.000 0.975 103 T CA -0.757 61.401 62.100 0.096 0.000 0.966 103 T CB 0.085 69.055 68.868 0.171 0.000 1.054 103 T HN 0.368 nan 8.240 nan 0.000 0.533 104 F N 2.214 122.260 119.950 0.161 0.000 2.053 104 F HA -0.321 4.202 4.527 -0.007 0.000 0.295 104 F C 2.018 177.896 175.800 0.129 0.000 1.102 104 F CA 2.787 60.901 58.000 0.190 0.000 1.225 104 F CB -0.477 38.708 39.000 0.307 0.000 0.961 104 F HN 0.790 nan 8.300 nan 0.000 0.495 105 D N -0.348 120.114 120.400 0.103 0.000 2.340 105 D HA -0.066 4.570 4.640 -0.006 0.000 0.220 105 D C 1.746 178.024 176.300 -0.037 0.000 1.039 105 D CA 0.652 54.645 54.000 -0.013 0.000 0.866 105 D CB -0.838 40.120 40.800 0.263 0.000 0.913 105 D HN 0.501 nan 8.370 nan 0.000 0.523 106 I N 0.507 120.978 120.570 -0.163 0.000 3.735 106 I HA 0.138 4.304 4.170 -0.006 0.000 0.310 106 I C 1.311 177.282 176.117 -0.242 0.000 1.270 106 I CA 0.240 61.304 61.300 -0.392 0.000 1.207 106 I CB -0.259 37.373 38.000 -0.612 0.000 1.013 106 I HN 0.092 nan 8.210 nan 0.000 0.452 107 G N 2.615 111.301 108.800 -0.190 0.000 2.249 107 G HA2 -0.339 3.617 3.960 -0.006 0.000 0.273 107 G HA3 -0.339 3.617 3.960 -0.006 0.000 0.273 107 G C 0.513 175.369 174.900 -0.074 0.000 1.036 107 G CA 0.029 45.049 45.100 -0.133 0.000 0.824 107 G HN 0.535 nan 8.290 nan 0.000 0.504 108 R N 0.435 120.902 120.500 -0.055 0.000 2.481 108 R HA 0.082 4.418 4.340 -0.006 0.000 0.291 108 R C -0.878 175.434 176.300 0.019 0.000 0.934 108 R CA 0.811 56.907 56.100 -0.007 0.000 1.116 108 R CB 0.238 30.558 30.300 0.034 0.000 0.895 108 R HN 0.174 nan 8.270 nan 0.000 0.410 109 D N 5.162 125.568 120.400 0.010 0.000 2.432 109 D HA 0.041 4.677 4.640 -0.006 0.000 0.265 109 D C 0.786 177.099 176.300 0.021 0.000 1.160 109 D CA -0.320 53.693 54.000 0.022 0.000 0.911 109 D CB 1.447 42.250 40.800 0.005 0.000 1.052 109 D HN 0.377 nan 8.370 nan 0.000 0.508 110 V N 4.629 124.564 119.914 0.035 0.000 2.568 110 V HA -0.220 3.896 4.120 -0.006 0.000 0.253 110 V C 2.304 178.410 176.094 0.021 0.000 1.072 110 V CA 1.768 64.084 62.300 0.028 0.000 1.084 110 V CB -0.158 31.686 31.823 0.035 0.000 0.676 110 V HN 0.459 nan 8.190 nan 0.000 0.469 111 R N -0.848 119.666 120.500 0.023 0.000 2.066 111 R HA -0.144 4.192 4.340 -0.006 0.000 0.232 111 R C 2.183 178.489 176.300 0.009 0.000 1.131 111 R CA 1.752 57.863 56.100 0.017 0.000 0.955 111 R CB -0.587 29.727 30.300 0.022 0.000 0.851 111 R HN 0.461 nan 8.270 nan 0.000 0.432 112 L N 1.014 122.240 121.223 0.006 0.000 2.042 112 L HA -0.187 4.149 4.340 -0.006 0.000 0.210 112 L C 1.872 178.741 176.870 -0.002 0.000 1.076 112 L CA 1.697 56.534 54.840 -0.005 0.000 0.749 112 L CB -0.409 41.639 42.059 -0.018 0.000 0.893 112 L HN 0.055 nan 8.230 nan 0.000 0.432 113 L N -0.117 121.110 121.223 0.005 0.000 2.017 113 L HA -0.120 4.216 4.340 -0.006 0.000 0.208 113 L C 2.733 179.608 176.870 0.009 0.000 1.073 113 L CA 2.020 56.867 54.840 0.012 0.000 0.745 113 L CB -1.747 40.320 42.059 0.014 0.000 0.894 113 L HN 0.367 nan 8.230 nan 0.000 0.432 114 A N -0.830 121.995 122.820 0.008 0.000 1.883 114 A HA -0.276 4.040 4.320 -0.006 0.000 0.217 114 A C 2.359 179.943 177.584 -0.000 0.000 1.186 114 A CA 1.885 53.926 52.037 0.007 0.000 0.624 114 A CB -0.640 18.365 19.000 0.007 0.000 0.822 114 A HN 0.521 nan 8.150 nan 0.000 0.444 115 E N 0.145 120.343 120.200 -0.003 0.000 2.051 115 E HA -0.171 4.175 4.350 -0.006 0.000 0.192 115 E C 2.000 178.588 176.600 -0.020 0.000 0.991 115 E CA 2.170 58.564 56.400 -0.010 0.000 0.799 115 E CB -0.257 29.438 29.700 -0.010 0.000 0.748 115 E HN 0.559 nan 8.360 nan 0.000 0.449 116 V N -1.074 118.827 119.914 -0.022 0.000 2.453 116 V HA -0.136 3.980 4.120 -0.006 0.000 0.247 116 V C 2.380 178.454 176.094 -0.034 0.000 1.048 116 V CA 1.904 64.182 62.300 -0.037 0.000 1.049 116 V CB -0.588 31.207 31.823 -0.046 0.000 0.672 116 V HN 0.239 nan 8.190 nan 0.000 0.457 117 S N 0.581 116.271 115.700 -0.017 0.000 2.353 117 S HA -0.261 4.205 4.470 -0.006 0.000 0.222 117 S C 2.249 176.828 174.600 -0.035 0.000 1.035 117 S CA 2.211 60.400 58.200 -0.017 0.000 1.025 117 S CB -0.399 62.804 63.200 0.005 0.000 0.902 117 S HN 0.692 nan 8.310 nan 0.000 0.440 118 R N 0.559 121.044 120.500 -0.025 0.000 2.080 118 R HA -0.028 4.308 4.340 -0.006 0.000 0.236 118 R C 2.680 178.958 176.300 -0.037 0.000 1.137 118 R CA 1.508 57.591 56.100 -0.028 0.000 0.943 118 R CB -0.677 29.613 30.300 -0.017 0.000 0.846 118 R HN 0.507 nan 8.270 nan 0.000 0.431 119 A N 0.574 123.372 122.820 -0.037 0.000 1.972 119 A HA -0.061 4.256 4.320 -0.006 0.000 0.219 119 A C 2.152 179.704 177.584 -0.052 0.000 1.169 119 A CA 1.700 53.711 52.037 -0.043 0.000 0.635 119 A CB -0.413 18.561 19.000 -0.043 0.000 0.810 119 A HN 0.427 nan 8.150 nan 0.000 0.446 120 A N -1.677 121.107 122.820 -0.060 0.000 2.195 120 A HA 0.306 4.622 4.320 -0.006 0.000 0.210 120 A C 0.802 178.343 177.584 -0.072 0.000 1.165 120 A CA 1.060 53.057 52.037 -0.066 0.000 0.806 120 A CB -0.180 18.778 19.000 -0.069 0.000 0.847 120 A HN 0.512 nan 8.150 nan 0.000 0.482 121 D N -1.115 119.236 120.400 -0.081 0.000 2.699 121 D HA -0.122 4.514 4.640 -0.006 0.000 0.239 121 D C -0.769 175.431 176.300 -0.167 0.000 1.136 121 D CA 0.880 54.810 54.000 -0.117 0.000 0.668 121 D CB -1.467 39.276 40.800 -0.097 0.000 1.060 121 D HN 0.195 nan 8.370 nan 0.000 0.429 122 V N 2.256 122.081 119.914 -0.148 0.000 2.540 122 V HA 0.334 4.450 4.120 -0.006 0.000 0.302 122 V C 0.480 176.495 176.094 -0.130 0.000 1.035 122 V CA -0.980 61.230 62.300 -0.150 0.000 0.873 122 V CB 1.908 33.703 31.823 -0.047 0.000 0.992 122 V HN 0.221 nan 8.190 nan 0.000 0.428 123 H N 4.748 123.829 119.070 0.019 0.000 2.848 123 H HA 0.407 4.959 4.556 -0.006 0.000 0.341 123 H C -0.426 174.916 175.328 0.024 0.000 1.060 123 H CA 0.445 56.504 56.048 0.018 0.000 1.444 123 H CB 0.921 30.696 29.762 0.021 0.000 1.446 123 H HN 0.436 nan 8.280 nan 0.000 0.583 124 I N 3.119 123.773 120.570 0.139 0.000 2.478 124 I HA 0.111 4.277 4.170 -0.006 0.000 0.287 124 I C -0.218 175.929 176.117 0.051 0.000 1.042 124 I CA -0.849 60.499 61.300 0.079 0.000 1.067 124 I CB 2.115 40.146 38.000 0.052 0.000 1.233 124 I HN 0.130 nan 8.210 nan 0.000 0.431 125 V N 5.420 125.352 119.914 0.030 0.000 2.461 125 V HA 0.518 4.634 4.120 -0.006 0.000 0.275 125 V C 0.757 176.839 176.094 -0.019 0.000 1.047 125 V CA -0.326 61.973 62.300 -0.002 0.000 0.955 125 V CB 1.247 33.063 31.823 -0.012 0.000 0.988 125 V HN 0.856 nan 8.190 nan 0.000 0.471 126 A N 4.383 127.187 122.820 -0.025 0.000 2.257 126 A HA 0.914 5.231 4.320 -0.006 0.000 0.289 126 A C 0.202 177.754 177.584 -0.053 0.000 1.095 126 A CA -0.064 51.953 52.037 -0.033 0.000 0.836 126 A CB 0.938 19.928 19.000 -0.016 0.000 1.111 126 A HN 1.266 nan 8.150 nan 0.000 0.497 127 A N -0.280 122.508 122.820 -0.054 0.000 2.374 127 A HA 0.736 5.052 4.320 -0.006 0.000 0.317 127 A C 0.081 177.626 177.584 -0.064 0.000 1.094 127 A CA -0.005 51.988 52.037 -0.074 0.000 0.765 127 A CB 1.294 20.247 19.000 -0.080 0.000 1.268 127 A HN 1.084 nan 8.150 nan 0.000 0.438 128 T N -0.278 114.205 114.554 -0.119 0.000 2.876 128 T HA 0.791 5.137 4.350 -0.006 0.000 0.277 128 T C 0.570 175.096 174.700 -0.289 0.000 0.997 128 T CA 1.008 63.014 62.100 -0.156 0.000 0.966 128 T CB 0.881 69.624 68.868 -0.208 0.000 1.312 128 T HN 2.646 nan 8.240 nan 0.000 0.598 129 G N -0.290 108.170 108.800 -0.565 0.000 2.500 129 G HA2 0.080 4.036 3.960 -0.006 0.000 0.209 129 G HA3 0.080 4.036 3.960 -0.006 0.000 0.209 129 G C -1.775 173.127 174.900 0.004 0.000 1.283 129 G CA -0.359 44.242 45.100 -0.833 0.000 0.960 129 G HN 0.906 nan 8.290 nan 0.000 0.528 130 L N -1.337 119.984 121.223 0.163 0.000 2.493 130 L HA 0.568 4.904 4.340 -0.006 0.000 0.265 130 L C 0.062 177.149 176.870 0.361 0.000 0.954 130 L CA -0.724 54.343 54.840 0.380 0.000 0.844 130 L CB 2.161 44.532 42.059 0.519 0.000 1.302 130 L HN 0.870 nan 8.230 nan 0.000 0.405 131 W N 3.061 124.426 121.300 0.109 0.000 1.833 131 W HA 0.284 4.941 4.660 -0.003 0.000 0.593 131 W C 0.881 177.427 176.519 0.045 0.000 1.936 131 W CA 0.030 57.374 57.345 -0.001 0.000 2.192 131 W CB 0.240 29.598 29.460 -0.171 0.000 2.633 131 W HN 0.368 nan 8.180 nan 0.000 0.783 132 F N 0.486 120.129 119.950 -0.511 0.000 2.639 132 F HA 0.306 4.830 4.527 -0.004 0.000 0.300 132 F C 0.298 175.886 175.800 -0.353 0.000 1.109 132 F CA -0.477 57.236 58.000 -0.478 0.000 1.335 132 F CB -0.601 38.003 39.000 -0.659 0.000 1.014 132 F HN 0.071 nan 8.300 nan 0.000 0.537 133 D N 2.179 122.471 120.400 -0.179 0.000 2.772 133 D HA 0.231 4.868 4.640 -0.006 0.000 0.272 133 D C -2.616 173.773 176.300 0.149 0.000 1.314 133 D CA -2.080 51.935 54.000 0.025 0.000 0.835 133 D CB 0.298 41.150 40.800 0.086 0.000 1.080 133 D HN 0.072 nan 8.370 nan 0.000 0.482 134 P HA 0.188 nan 4.420 nan 0.000 0.271 134 P C -2.616 174.740 177.300 0.094 0.000 1.216 134 P CA -1.024 62.204 63.100 0.214 0.000 0.771 134 P CB 1.112 32.984 31.700 0.287 0.000 0.864 135 P HA 0.196 nan 4.420 nan 0.000 0.282 135 P C 1.237 178.520 177.300 -0.029 0.000 1.287 135 P CA -0.494 62.643 63.100 0.062 0.000 0.792 135 P CB 1.246 33.023 31.700 0.129 0.000 1.163 136 L N -0.019 121.178 121.223 -0.044 0.000 2.079 136 L HA -0.191 4.145 4.340 -0.006 0.000 0.210 136 L C 2.575 179.380 176.870 -0.108 0.000 1.081 136 L CA 1.833 56.618 54.840 -0.093 0.000 0.752 136 L CB -0.969 41.056 42.059 -0.057 0.000 0.896 136 L HN 0.375 nan 8.230 nan 0.000 0.433 137 S N -0.867 114.794 115.700 -0.066 0.000 2.442 137 S HA -0.122 4.344 4.470 -0.006 0.000 0.236 137 S C 1.895 176.410 174.600 -0.142 0.000 1.007 137 S CA 1.091 59.238 58.200 -0.088 0.000 0.965 137 S CB -0.053 63.109 63.200 -0.063 0.000 0.773 137 S HN 0.298 nan 8.310 nan 0.000 0.504 138 M N 0.768 120.279 119.600 -0.148 0.000 2.299 138 M HA 0.178 4.654 4.480 -0.006 0.000 0.264 138 M C 2.027 178.107 176.300 -0.366 0.000 1.095 138 M CA 1.004 56.210 55.300 -0.156 0.000 1.165 138 M CB -1.070 31.521 32.600 -0.014 0.000 1.349 138 M HN 0.156 nan 8.290 nan 0.000 0.446 139 R N -0.088 120.011 120.500 -0.668 0.000 2.200 139 R HA -0.067 4.269 4.340 -0.006 0.000 0.234 139 R C 1.870 177.832 176.300 -0.564 0.000 1.127 139 R CA 1.003 56.397 56.100 -1.177 0.000 0.989 139 R CB -0.142 29.726 30.300 -0.721 0.000 0.869 139 R HN 0.302 nan 8.270 nan 0.000 0.459 140 M N 0.409 119.846 119.600 -0.271 0.000 2.595 140 M HA 0.015 4.492 4.480 -0.006 0.000 0.248 140 M C 0.290 176.569 176.300 -0.035 0.000 1.119 140 M CA 0.752 55.982 55.300 -0.116 0.000 1.079 140 M CB -0.136 32.412 32.600 -0.086 0.000 1.472 140 M HN -0.066 nan 8.290 nan 0.000 0.501 141 R N 1.313 121.814 120.500 0.002 0.000 2.582 141 R HA 0.267 4.603 4.340 -0.006 0.000 0.271 141 R C 0.672 177.054 176.300 0.136 0.000 1.078 141 R CA -0.017 56.122 56.100 0.066 0.000 1.127 141 R CB 0.370 30.698 30.300 0.046 0.000 1.038 141 R HN 0.220 nan 8.270 nan 0.000 0.500 142 S N -0.538 115.202 115.700 0.066 0.000 2.693 142 S HA 0.091 4.557 4.470 -0.006 0.000 0.276 142 S C 1.230 175.843 174.600 0.022 0.000 1.192 142 S CA -0.741 57.490 58.200 0.052 0.000 0.994 142 S CB 1.422 64.636 63.200 0.023 0.000 1.012 142 S HN 0.404 nan 8.310 nan 0.000 0.550 143 V N 1.261 121.179 119.914 0.007 0.000 2.332 143 V HA -0.164 3.952 4.120 -0.006 0.000 0.248 143 V C 2.320 178.390 176.094 -0.039 0.000 1.055 143 V CA 2.591 64.878 62.300 -0.023 0.000 1.038 143 V CB -1.220 30.599 31.823 -0.007 0.000 0.651 143 V HN 0.974 nan 8.190 nan 0.000 0.450 144 E N 0.114 120.302 120.200 -0.020 0.000 2.085 144 E HA -0.245 4.101 4.350 -0.006 0.000 0.194 144 E C 2.189 178.764 176.600 -0.042 0.000 0.994 144 E CA 2.049 58.434 56.400 -0.024 0.000 0.801 144 E CB -0.204 29.490 29.700 -0.010 0.000 0.743 144 E HN 0.744 nan 8.360 nan 0.000 0.453 145 E N -0.029 120.147 120.200 -0.040 0.000 2.107 145 E HA -0.088 4.258 4.350 -0.006 0.000 0.191 145 E C 2.079 178.625 176.600 -0.091 0.000 0.982 145 E CA 0.529 56.903 56.400 -0.044 0.000 0.809 145 E CB -0.037 29.646 29.700 -0.029 0.000 0.756 145 E HN 0.208 nan 8.360 nan 0.000 0.459 146 L N 0.712 121.842 121.223 -0.155 0.000 2.042 146 L HA -0.193 4.144 4.340 -0.006 0.000 0.210 146 L C 2.523 179.014 176.870 -0.631 0.000 1.076 146 L CA 1.252 55.844 54.840 -0.413 0.000 0.749 146 L CB -0.718 41.079 42.059 -0.437 0.000 0.893 146 L HN 0.167 nan 8.230 nan 0.000 0.432 147 T N -1.289 113.075 114.554 -0.316 0.000 2.720 147 T HA -0.199 4.147 4.350 -0.006 0.000 0.268 147 T C 1.943 176.587 174.700 -0.095 0.000 1.037 147 T CA 1.067 63.070 62.100 -0.162 0.000 1.144 147 T CB -0.138 68.704 68.868 -0.042 0.000 0.864 147 T HN 0.258 nan 8.240 nan 0.000 0.444 148 Q N 0.024 119.782 119.800 -0.071 0.000 2.119 148 Q HA 0.060 4.396 4.340 -0.006 0.000 0.201 148 Q C 1.997 178.006 176.000 0.016 0.000 0.972 148 Q CA 0.936 56.729 55.803 -0.017 0.000 0.847 148 Q CB -0.638 28.096 28.738 -0.006 0.000 0.903 148 Q HN 0.573 nan 8.270 nan 0.000 0.433 149 F N 0.649 120.512 119.950 -0.146 0.000 2.113 149 F HA -0.198 4.325 4.527 -0.006 0.000 0.297 149 F C 1.687 177.549 175.800 0.103 0.000 1.103 149 F CA 1.024 58.977 58.000 -0.078 0.000 1.248 149 F CB -0.319 38.593 39.000 -0.147 0.000 0.999 149 F HN -0.064 nan 8.300 nan 0.000 0.475 150 F N 0.645 120.488 119.950 -0.179 0.000 2.134 150 F HA -0.165 4.357 4.527 -0.007 0.000 0.299 150 F C 2.358 178.039 175.800 -0.198 0.000 1.097 150 F CA 0.996 58.852 58.000 -0.241 0.000 1.264 150 F CB -1.704 37.261 39.000 -0.058 0.000 1.001 150 F HN 0.011 nan 8.300 nan 0.000 0.479 151 L N -0.414 120.845 121.223 0.059 0.000 2.046 151 L HA -0.205 4.131 4.340 -0.006 0.000 0.208 151 L C 2.755 179.621 176.870 -0.007 0.000 1.077 151 L CA 1.358 56.210 54.840 0.020 0.000 0.747 151 L CB -0.643 41.428 42.059 0.020 0.000 0.896 151 L HN 0.063 nan 8.230 nan 0.000 0.432 152 R N 0.743 121.223 120.500 -0.033 0.000 2.097 152 R HA -0.221 4.115 4.340 -0.006 0.000 0.236 152 R C 2.059 178.358 176.300 -0.001 0.000 1.135 152 R CA 2.109 58.206 56.100 -0.004 0.000 0.934 152 R CB -0.307 29.982 30.300 -0.019 0.000 0.846 152 R HN 0.441 nan 8.270 nan 0.000 0.431 153 E N -0.017 120.098 120.200 -0.142 0.000 2.160 153 E HA -0.192 4.154 4.350 -0.006 0.000 0.195 153 E C 2.104 178.663 176.600 -0.069 0.000 0.991 153 E CA 1.454 57.778 56.400 -0.128 0.000 0.810 153 E CB -0.095 29.444 29.700 -0.269 0.000 0.742 153 E HN 0.495 nan 8.360 nan 0.000 0.466 154 I N 0.531 121.067 120.570 -0.058 0.000 2.339 154 I HA -0.213 3.953 4.170 -0.006 0.000 0.245 154 I C 2.323 178.426 176.117 -0.024 0.000 1.096 154 I CA 1.023 62.296 61.300 -0.044 0.000 1.408 154 I CB 0.000 37.976 38.000 -0.040 0.000 1.092 154 I HN 0.004 nan 8.210 nan 0.000 0.423 155 Q N -1.213 118.589 119.800 0.004 0.000 2.349 155 Q HA -0.048 4.288 4.340 -0.006 0.000 0.209 155 Q C 1.967 177.998 176.000 0.053 0.000 0.920 155 Q CA 0.546 56.361 55.803 0.020 0.000 0.901 155 Q CB 0.286 29.041 28.738 0.028 0.000 1.021 155 Q HN 0.555 nan 8.270 nan 0.000 0.519 156 H N -0.442 118.614 119.070 -0.024 0.000 2.393 156 H HA 0.255 4.808 4.556 -0.006 0.000 0.307 156 H C 0.215 175.536 175.328 -0.012 0.000 1.038 156 H CA 1.469 57.509 56.048 -0.014 0.000 1.351 156 H CB 1.271 31.028 29.762 -0.008 0.000 1.464 156 H HN 0.188 nan 8.280 nan 0.000 0.575 157 G N 0.610 109.349 108.800 -0.102 0.000 2.321 157 G HA2 0.116 4.072 3.960 -0.006 0.000 0.339 157 G HA3 0.116 4.072 3.960 -0.006 0.000 0.339 157 G C -1.514 173.394 174.900 0.012 0.000 1.518 157 G CA -0.410 44.605 45.100 -0.140 0.000 0.994 157 G HN 0.210 nan 8.290 nan 0.000 0.668 158 I N 1.994 122.570 120.570 0.010 0.000 2.395 158 I HA 0.392 4.558 4.170 -0.006 0.000 0.289 158 I C 1.061 177.237 176.117 0.098 0.000 1.023 158 I CA 0.183 61.523 61.300 0.066 0.000 1.350 158 I CB 1.075 39.109 38.000 0.057 0.000 1.409 158 I HN 0.976 nan 8.210 nan 0.000 0.507 159 E N 3.391 123.685 120.200 0.157 0.000 3.229 159 E HA -0.324 4.022 4.350 -0.006 0.000 0.354 159 E C 0.026 176.714 176.600 0.146 0.000 1.487 159 E CA 1.724 58.219 56.400 0.159 0.000 1.617 159 E CB -0.518 29.266 29.700 0.141 0.000 1.768 159 E HN 0.928 nan 8.360 nan 0.000 0.497 160 D N 0.276 120.741 120.400 0.107 0.000 2.388 160 D HA 0.040 4.676 4.640 -0.006 0.000 0.221 160 D C 1.042 177.366 176.300 0.039 0.000 1.133 160 D CA 0.950 55.003 54.000 0.088 0.000 0.831 160 D CB -0.178 40.670 40.800 0.079 0.000 0.962 160 D HN 0.417 nan 8.370 nan 0.000 0.502 161 T N -4.406 110.160 114.554 0.021 0.000 3.057 161 T HA 0.280 4.627 4.350 -0.006 0.000 0.254 161 T C 1.899 176.573 174.700 -0.043 0.000 1.094 161 T CA 0.592 62.691 62.100 -0.002 0.000 1.088 161 T CB -0.212 68.662 68.868 0.010 0.000 0.934 161 T HN 0.293 nan 8.240 nan 0.000 0.497 162 G N 1.567 110.306 108.800 -0.102 0.000 2.196 162 G HA2 -0.263 3.693 3.960 -0.006 0.000 0.268 162 G HA3 -0.263 3.693 3.960 -0.006 0.000 0.268 162 G C 0.105 174.946 174.900 -0.098 0.000 0.975 162 G CA 0.365 45.377 45.100 -0.146 0.000 0.648 162 G HN 0.674 nan 8.290 nan 0.000 0.538 163 I N 1.378 121.912 120.570 -0.059 0.000 2.452 163 I HA 0.274 4.440 4.170 -0.006 0.000 0.287 163 I C 1.080 177.170 176.117 -0.045 0.000 1.079 163 I CA -0.219 61.057 61.300 -0.039 0.000 1.387 163 I CB 0.606 38.597 38.000 -0.015 0.000 1.404 163 I HN 0.062 nan 8.210 nan 0.000 0.522 164 R N 5.106 125.577 120.500 -0.048 0.000 2.368 164 R HA 0.637 4.973 4.340 -0.006 0.000 0.302 164 R C -0.167 176.104 176.300 -0.047 0.000 1.002 164 R CA -0.756 55.314 56.100 -0.051 0.000 0.929 164 R CB 1.467 31.735 30.300 -0.053 0.000 1.073 164 R HN 0.716 nan 8.270 nan 0.000 0.464 165 A N 1.305 124.092 122.820 -0.054 0.000 2.445 165 A HA 0.328 4.644 4.320 -0.006 0.000 0.242 165 A C 1.013 178.552 177.584 -0.075 0.000 1.075 165 A CA 0.131 52.130 52.037 -0.064 0.000 0.777 165 A CB 0.371 19.322 19.000 -0.081 0.000 1.013 165 A HN 0.938 nan 8.150 nan 0.000 0.493 166 G N 0.355 109.107 108.800 -0.081 0.000 3.377 166 G HA2 0.464 4.420 3.960 -0.006 0.000 0.257 166 G HA3 0.464 4.420 3.960 -0.006 0.000 0.257 166 G C -0.075 174.744 174.900 -0.135 0.000 1.038 166 G CA 0.222 45.262 45.100 -0.098 0.000 0.809 166 G HN 0.698 nan 8.290 nan 0.000 0.526 167 I N 0.088 120.578 120.570 -0.133 0.000 2.842 167 I HA 0.472 4.638 4.170 -0.006 0.000 0.297 167 I C -1.265 174.760 176.117 -0.153 0.000 1.380 167 I CA -1.059 60.143 61.300 -0.162 0.000 1.018 167 I CB 2.461 40.384 38.000 -0.129 0.000 1.311 167 I HN -0.124 nan 8.210 nan 0.000 0.439 171 A N 0.951 123.939 122.820 0.281 0.000 2.549 171 A HA 1.059 5.375 4.320 -0.006 0.000 0.297 171 A C -0.347 177.366 177.584 0.215 0.000 1.061 171 A CA -0.060 52.172 52.037 0.325 0.000 0.690 171 A CB 1.914 21.112 19.000 0.329 0.000 1.287 171 A HN 2.562 nan 8.150 nan 0.000 0.402 172 T N -1.559 113.127 114.554 0.220 0.000 2.906 172 T HA 0.788 5.134 4.350 -0.006 0.000 0.295 172 T C -0.399 174.360 174.700 0.099 0.000 1.075 172 T CA -0.038 62.123 62.100 0.103 0.000 1.005 172 T CB 1.709 70.605 68.868 0.047 0.000 1.136 172 T HN 1.634 nan 8.240 nan 0.000 0.498 173 T N -1.163 113.359 114.554 -0.052 0.000 3.317 173 T HA 0.684 5.030 4.350 -0.006 0.000 0.361 173 T C 0.714 175.355 174.700 -0.098 0.000 1.499 173 T CA 0.081 62.115 62.100 -0.111 0.000 1.529 173 T CB -0.155 68.484 68.868 -0.382 0.000 0.997 173 T HN 2.074 nan 8.240 nan 0.000 0.624 174 G N 2.118 110.883 108.800 -0.057 0.000 2.512 174 G HA2 -0.112 3.844 3.960 -0.006 0.000 0.210 174 G HA3 -0.112 3.844 3.960 -0.006 0.000 0.210 174 G C -0.544 174.327 174.900 -0.048 0.000 1.295 174 G CA -0.554 44.510 45.100 -0.061 0.000 0.934 174 G HN 0.859 nan 8.290 nan 0.000 0.554 175 K N 0.719 121.090 120.400 -0.048 0.000 2.436 175 K HA 0.533 4.849 4.320 -0.006 0.000 0.275 175 K C 0.840 177.420 176.600 -0.034 0.000 0.999 175 K CA 0.304 56.567 56.287 -0.041 0.000 0.980 175 K CB 0.363 32.840 32.500 -0.038 0.000 0.919 175 K HN 1.556 nan 8.250 nan 0.000 0.484 176 A N 3.570 126.371 122.820 -0.033 0.000 2.488 176 A HA 0.098 4.415 4.320 -0.006 0.000 0.249 176 A C 0.415 177.994 177.584 -0.008 0.000 1.083 176 A CA 0.082 52.105 52.037 -0.024 0.000 0.768 176 A CB -0.226 18.748 19.000 -0.043 0.000 1.017 176 A HN 0.899 nan 8.150 nan 0.000 0.496 177 T N 1.369 115.932 114.554 0.015 0.000 2.734 177 T HA 0.215 4.561 4.350 -0.006 0.000 0.314 177 T C -1.644 173.085 174.700 0.049 0.000 1.057 177 T CA -0.520 61.605 62.100 0.041 0.000 1.047 177 T CB 0.032 68.949 68.868 0.082 0.000 0.991 177 T HN 0.377 nan 8.240 nan 0.000 0.540 178 P HA -0.060 nan 4.420 nan 0.000 0.216 178 P C 1.282 178.641 177.300 0.099 0.000 1.153 178 P CA 0.739 63.880 63.100 0.068 0.000 0.858 178 P CB -0.162 31.583 31.700 0.075 0.000 0.789 179 F N 0.746 120.710 119.950 0.022 0.000 2.102 179 F HA -0.201 4.322 4.527 -0.008 0.000 0.298 179 F C 2.155 177.990 175.800 0.058 0.000 1.105 179 F CA 1.630 59.652 58.000 0.038 0.000 1.239 179 F CB -1.095 37.930 39.000 0.041 0.000 0.991 179 F HN -0.104 nan 8.300 nan 0.000 0.474 180 Q N 0.195 119.948 119.800 -0.077 0.000 2.152 180 Q HA -0.255 4.081 4.340 -0.006 0.000 0.206 180 Q C 2.071 177.983 176.000 -0.145 0.000 0.985 180 Q CA 2.193 57.919 55.803 -0.129 0.000 0.863 180 Q CB -0.378 28.363 28.738 0.004 0.000 0.904 180 Q HN 0.588 nan 8.270 nan 0.000 0.422 181 E N 0.511 120.650 120.200 -0.102 0.000 2.085 181 E HA -0.207 4.139 4.350 -0.006 0.000 0.194 181 E C 2.070 178.610 176.600 -0.099 0.000 0.994 181 E CA 1.093 57.438 56.400 -0.091 0.000 0.801 181 E CB -0.240 29.428 29.700 -0.053 0.000 0.743 181 E HN 0.390 nan 8.360 nan 0.000 0.453 182 L N 0.726 121.864 121.223 -0.143 0.000 2.017 182 L HA -0.174 4.162 4.340 -0.006 0.000 0.208 182 L C 2.599 179.380 176.870 -0.147 0.000 1.073 182 L CA 0.790 55.546 54.840 -0.139 0.000 0.745 182 L CB -0.712 41.257 42.059 -0.149 0.000 0.894 182 L HN 0.036 nan 8.230 nan 0.000 0.432 183 V N 0.131 119.872 119.914 -0.287 0.000 2.332 183 V HA -0.298 3.818 4.120 -0.006 0.000 0.248 183 V C 2.470 178.653 176.094 0.149 0.000 1.055 183 V CA 1.712 63.977 62.300 -0.059 0.000 1.038 183 V CB -0.429 31.315 31.823 -0.132 0.000 0.651 183 V HN 0.259 nan 8.190 nan 0.000 0.450 184 L N -0.509 120.749 121.223 0.057 0.000 2.093 184 L HA -0.111 4.225 4.340 -0.006 0.000 0.208 184 L C 2.351 179.351 176.870 0.216 0.000 1.085 184 L CA 1.792 56.709 54.840 0.128 0.000 0.755 184 L CB -0.775 41.180 42.059 -0.173 0.000 0.904 184 L HN 0.274 nan 8.230 nan 0.000 0.435 185 K N -0.690 119.775 120.400 0.107 0.000 2.057 185 K HA -0.077 4.239 4.320 -0.006 0.000 0.206 185 K C 2.181 178.876 176.600 0.157 0.000 1.050 185 K CA 1.295 57.657 56.287 0.125 0.000 0.935 185 K CB -0.386 32.147 32.500 0.056 0.000 0.715 185 K HN 0.286 nan 8.250 nan 0.000 0.439 186 A N 1.663 124.572 122.820 0.148 0.000 1.933 186 A HA -0.101 4.215 4.320 -0.006 0.000 0.218 186 A C 2.402 180.199 177.584 0.356 0.000 1.175 186 A CA 1.763 53.898 52.037 0.162 0.000 0.628 186 A CB -0.711 18.288 19.000 -0.003 0.000 0.814 186 A HN 0.325 nan 8.150 nan 0.000 0.444 187 A N -0.034 123.058 122.820 0.452 0.000 1.908 187 A HA 0.122 4.438 4.320 -0.006 0.000 0.218 187 A C 2.506 180.212 177.584 0.203 0.000 1.181 187 A CA 2.172 54.410 52.037 0.334 0.000 0.627 187 A CB -1.022 18.132 19.000 0.257 0.000 0.818 187 A HN 1.068 nan 8.150 nan 0.000 0.445 188 A N -0.273 122.692 122.820 0.242 0.000 1.902 188 A HA -0.161 4.155 4.320 -0.006 0.000 0.217 188 A C 2.260 179.906 177.584 0.104 0.000 1.181 188 A CA 1.553 53.684 52.037 0.157 0.000 0.623 188 A CB -0.434 18.726 19.000 0.266 0.000 0.818 188 A HN 0.568 nan 8.150 nan 0.000 0.443 189 R N -0.607 119.967 120.500 0.122 0.000 2.075 189 R HA -0.003 4.333 4.340 -0.006 0.000 0.232 189 R C 2.512 178.856 176.300 0.073 0.000 1.126 189 R CA 1.112 57.262 56.100 0.083 0.000 0.963 189 R CB -0.456 29.888 30.300 0.073 0.000 0.858 189 R HN 0.494 nan 8.270 nan 0.000 0.435 190 A N 0.567 123.454 122.820 0.111 0.000 1.902 190 A HA -0.202 4.114 4.320 -0.006 0.000 0.217 190 A C 2.202 179.807 177.584 0.035 0.000 1.181 190 A CA 1.888 53.981 52.037 0.094 0.000 0.623 190 A CB -0.683 18.428 19.000 0.185 0.000 0.818 190 A HN 0.316 nan 8.150 nan 0.000 0.443 191 S N -0.443 115.266 115.700 0.015 0.000 2.370 191 S HA -0.132 4.334 4.470 -0.006 0.000 0.226 191 S C 1.934 176.512 174.600 -0.037 0.000 1.033 191 S CA 1.579 59.754 58.200 -0.043 0.000 1.011 191 S CB -0.508 62.641 63.200 -0.085 0.000 0.852 191 S HN 0.484 nan 8.310 nan 0.000 0.457 192 L N 0.935 122.151 121.223 -0.012 0.000 2.083 192 L HA -0.041 4.295 4.340 -0.006 0.000 0.209 192 L C 2.916 179.780 176.870 -0.009 0.000 1.083 192 L CA 1.199 56.033 54.840 -0.010 0.000 0.752 192 L CB -0.610 41.453 42.059 0.008 0.000 0.899 192 L HN 0.419 nan 8.230 nan 0.000 0.433 193 A N -0.339 122.481 122.820 0.000 0.000 1.969 193 A HA -0.164 4.152 4.320 -0.006 0.000 0.218 193 A C 2.320 179.897 177.584 -0.012 0.000 1.169 193 A CA 2.113 54.150 52.037 -0.001 0.000 0.635 193 A CB -0.597 18.409 19.000 0.009 0.000 0.810 193 A HN 0.511 nan 8.150 nan 0.000 0.445 194 T N -6.222 108.319 114.554 -0.022 0.000 2.969 194 T HA 0.425 4.771 4.350 -0.006 0.000 0.250 194 T C 1.507 176.176 174.700 -0.052 0.000 1.021 194 T CA 1.090 63.170 62.100 -0.034 0.000 1.003 194 T CB 0.335 69.182 68.868 -0.036 0.000 1.040 194 T HN 1.649 nan 8.240 nan 0.000 0.492 195 G N 1.158 109.921 108.800 -0.061 0.000 2.179 195 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.260 195 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.260 195 G C 0.150 174.976 174.900 -0.124 0.000 0.977 195 G CA 0.109 45.159 45.100 -0.083 0.000 0.641 195 G HN 0.724 nan 8.290 nan 0.000 0.533 196 V N 3.637 123.472 119.914 -0.132 0.000 2.637 196 V HA 0.401 4.517 4.120 -0.006 0.000 0.296 196 V C -0.710 175.235 176.094 -0.247 0.000 1.046 196 V CA -0.665 61.525 62.300 -0.183 0.000 1.066 196 V CB 1.374 33.113 31.823 -0.140 0.000 0.968 196 V HN 0.300 nan 8.190 nan 0.000 0.483 197 P HA 0.308 nan 4.420 nan 0.000 0.276 197 P C -1.075 176.013 177.300 -0.354 0.000 1.261 197 P CA -0.273 62.517 63.100 -0.517 0.000 0.800 197 P CB 1.327 32.268 31.700 -1.265 0.000 1.066 198 V N 0.151 119.926 119.914 -0.231 0.000 2.513 198 V HA 0.530 4.646 4.120 -0.006 0.000 0.299 198 V C 0.497 176.649 176.094 0.096 0.000 1.035 198 V CA -0.207 62.020 62.300 -0.121 0.000 0.889 198 V CB 1.504 33.159 31.823 -0.280 0.000 0.988 198 V HN 0.673 nan 8.190 nan 0.000 0.440 199 T N 2.534 117.170 114.554 0.138 0.000 2.900 199 T HA 0.713 5.059 4.350 -0.006 0.000 0.295 199 T C -0.484 174.337 174.700 0.202 0.000 1.044 199 T CA -0.177 62.062 62.100 0.232 0.000 0.995 199 T CB 1.659 70.687 68.868 0.268 0.000 1.072 199 T HN 1.044 nan 8.240 nan 0.000 0.473 200 T N 1.045 115.724 114.554 0.208 0.000 2.893 200 T HA 0.521 4.868 4.350 -0.006 0.000 0.291 200 T C -0.721 174.077 174.700 0.163 0.000 1.028 200 T CA -0.728 61.512 62.100 0.234 0.000 0.995 200 T CB 1.178 70.206 68.868 0.266 0.000 1.051 200 T HN 0.765 nan 8.240 nan 0.000 0.470 201 H N 1.789 120.958 119.070 0.164 0.000 2.580 201 H HA 0.573 5.125 4.556 -0.007 0.000 0.322 201 H C 0.388 175.816 175.328 0.167 0.000 1.082 201 H CA 0.099 56.233 56.048 0.143 0.000 1.383 201 H CB 0.823 30.874 29.762 0.483 0.000 1.450 201 H HN 0.996 nan 8.280 nan 0.000 0.505 202 T N 1.175 115.678 114.554 -0.085 0.000 2.930 202 T HA 0.270 4.616 4.350 -0.006 0.000 0.290 202 T C -0.192 174.507 174.700 -0.002 0.000 1.052 202 T CA -1.152 60.984 62.100 0.061 0.000 1.017 202 T CB 1.427 70.340 68.868 0.075 0.000 1.137 202 T HN 0.507 nan 8.240 nan 0.000 0.511 203 S N 0.501 116.231 115.700 0.051 0.000 2.642 203 S HA 0.480 4.946 4.470 -0.006 0.000 0.309 203 S C 1.522 176.105 174.600 -0.030 0.000 1.125 203 S CA -0.295 57.905 58.200 -0.001 0.000 1.055 203 S CB -0.786 62.400 63.200 -0.023 0.000 1.157 203 S HN 0.959 nan 8.310 nan 0.000 0.513 204 A N 4.174 126.991 122.820 -0.006 0.000 1.940 204 A HA -0.084 4.232 4.320 -0.006 0.000 0.219 204 A C 2.405 179.913 177.584 -0.127 0.000 1.176 204 A CA 2.039 54.081 52.037 0.009 0.000 0.631 204 A CB -1.214 17.843 19.000 0.096 0.000 0.814 204 A HN 1.204 nan 8.150 nan 0.000 0.446 205 S N -0.532 115.112 115.700 -0.093 0.000 2.442 205 S HA -0.199 4.267 4.470 -0.006 0.000 0.236 205 S C 1.484 175.984 174.600 -0.167 0.000 1.007 205 S CA 1.427 59.557 58.200 -0.116 0.000 0.965 205 S CB -0.414 62.746 63.200 -0.066 0.000 0.773 205 S HN 0.723 nan 8.310 nan 0.000 0.504 206 Q N 0.280 119.976 119.800 -0.173 0.000 2.247 206 Q HA 0.333 4.669 4.340 -0.006 0.000 0.204 206 Q C -0.301 175.545 176.000 -0.257 0.000 0.872 206 Q CA -0.345 55.354 55.803 -0.173 0.000 0.951 206 Q CB 0.167 28.838 28.738 -0.113 0.000 1.099 206 Q HN 0.482 nan 8.270 nan 0.000 0.501 207 R N 0.578 120.800 120.500 -0.463 0.000 3.525 207 R HA -0.205 4.131 4.340 -0.006 0.000 0.276 207 R C -0.307 175.833 176.300 -0.267 0.000 1.116 207 R CA 0.528 56.152 56.100 -0.794 0.000 0.745 207 R CB -1.646 28.211 30.300 -0.739 0.000 1.185 207 R HN 0.318 nan 8.270 nan 0.000 0.454 208 D N 0.067 120.400 120.400 -0.111 0.000 2.172 208 D HA -0.147 4.489 4.640 -0.006 0.000 0.196 208 D C 2.051 178.383 176.300 0.052 0.000 0.999 208 D CA 1.857 55.852 54.000 -0.009 0.000 0.856 208 D CB -0.373 40.440 40.800 0.022 0.000 0.934 208 D HN 0.604 nan 8.370 nan 0.000 0.453 209 G N 0.572 109.486 108.800 0.189 0.000 2.507 209 G HA2 -0.329 3.627 3.960 -0.006 0.000 0.221 209 G HA3 -0.329 3.627 3.960 -0.006 0.000 0.221 209 G C 1.486 176.391 174.900 0.008 0.000 1.119 209 G CA 0.974 46.142 45.100 0.113 0.000 0.751 209 G HN 0.339 nan 8.290 nan 0.000 0.574 210 E N -0.438 119.825 120.200 0.105 0.000 2.077 210 E HA -0.147 4.199 4.350 -0.006 0.000 0.193 210 E C 2.444 179.021 176.600 -0.038 0.000 0.989 210 E CA 1.019 57.429 56.400 0.016 0.000 0.800 210 E CB -0.165 29.575 29.700 0.067 0.000 0.746 210 E HN 0.590 nan 8.360 nan 0.000 0.452 211 Q N 0.769 120.543 119.800 -0.044 0.000 2.119 211 Q HA -0.216 4.120 4.340 -0.006 0.000 0.201 211 Q C 2.123 178.035 176.000 -0.146 0.000 0.972 211 Q CA 1.217 56.975 55.803 -0.076 0.000 0.847 211 Q CB 0.128 28.825 28.738 -0.068 0.000 0.903 211 Q HN 0.338 nan 8.270 nan 0.000 0.433 212 Q N -0.046 119.649 119.800 -0.175 0.000 2.045 212 Q HA -0.207 4.129 4.340 -0.006 0.000 0.206 212 Q C 2.127 177.886 176.000 -0.402 0.000 0.991 212 Q CA 1.593 57.174 55.803 -0.369 0.000 0.851 212 Q CB -0.301 28.318 28.738 -0.199 0.000 0.911 212 Q HN 0.465 nan 8.270 nan 0.000 0.418 213 A N 1.277 124.005 122.820 -0.153 0.000 1.908 213 A HA -0.192 4.124 4.320 -0.006 0.000 0.218 213 A C 2.353 179.995 177.584 0.096 0.000 1.181 213 A CA 1.804 53.842 52.037 0.002 0.000 0.627 213 A CB -0.938 17.861 19.000 -0.335 0.000 0.818 213 A HN 0.429 nan 8.150 nan 0.000 0.445 214 A N -0.034 122.782 122.820 -0.006 0.000 1.883 214 A HA -0.129 4.187 4.320 -0.006 0.000 0.217 214 A C 2.140 179.727 177.584 0.006 0.000 1.186 214 A CA 1.673 53.719 52.037 0.015 0.000 0.624 214 A CB -0.658 18.334 19.000 -0.014 0.000 0.822 214 A HN 0.525 nan 8.150 nan 0.000 0.444 215 I N -1.768 118.746 120.570 -0.092 0.000 2.252 215 I HA -0.218 3.948 4.170 -0.006 0.000 0.245 215 I C 2.238 178.347 176.117 -0.012 0.000 1.102 215 I CA 1.148 62.381 61.300 -0.111 0.000 1.385 215 I CB -0.446 37.410 38.000 -0.241 0.000 1.064 215 I HN 0.249 nan 8.210 nan 0.000 0.414 216 F N 1.408 121.409 119.950 0.085 0.000 2.134 216 F HA -0.189 4.335 4.527 -0.005 0.000 0.299 216 F C 2.558 178.418 175.800 0.100 0.000 1.097 216 F CA 1.333 59.398 58.000 0.107 0.000 1.264 216 F CB -0.919 38.182 39.000 0.169 0.000 1.001 216 F HN 0.105 nan 8.300 nan 0.000 0.479 217 E N -0.243 120.143 120.200 0.309 0.000 2.106 217 E HA -0.156 4.190 4.350 -0.006 0.000 0.192 217 E C 2.281 178.958 176.600 0.128 0.000 0.984 217 E CA 1.297 57.816 56.400 0.200 0.000 0.806 217 E CB -0.288 29.526 29.700 0.190 0.000 0.750 217 E HN 0.380 nan 8.360 nan 0.000 0.458 218 S N 1.007 116.770 115.700 0.105 0.000 2.465 218 S HA -0.159 4.307 4.470 -0.006 0.000 0.241 218 S C 1.535 176.180 174.600 0.075 0.000 1.000 218 S CA 0.932 59.175 58.200 0.072 0.000 0.964 218 S CB -0.054 63.174 63.200 0.046 0.000 0.763 218 S HN 0.140 nan 8.310 nan 0.000 0.512 219 E N 0.582 120.846 120.200 0.106 0.000 2.474 219 E HA 0.222 4.568 4.350 -0.006 0.000 0.195 219 E C 1.338 177.989 176.600 0.085 0.000 1.039 219 E CA 0.497 56.957 56.400 0.099 0.000 0.881 219 E CB 0.036 29.818 29.700 0.136 0.000 0.970 219 E HN 0.710 nan 8.360 nan 0.000 0.486 220 G N 2.026 110.877 108.800 0.084 0.000 2.153 220 G HA2 -0.290 3.667 3.960 -0.006 0.000 0.252 220 G HA3 -0.290 3.667 3.960 -0.006 0.000 0.252 220 G C 0.076 175.007 174.900 0.052 0.000 0.994 220 G CA 0.444 45.580 45.100 0.061 0.000 0.698 220 G HN 0.250 nan 8.290 nan 0.000 0.521 221 L N 1.716 122.986 121.223 0.077 0.000 2.367 221 L HA 0.665 5.002 4.340 -0.006 0.000 0.275 221 L C 0.983 177.853 176.870 -0.001 0.000 1.129 221 L CA 0.255 55.115 54.840 0.033 0.000 0.839 221 L CB 1.268 43.346 42.059 0.033 0.000 1.133 221 L HN 0.354 nan 8.230 nan 0.000 0.453 222 S N 6.153 121.824 115.700 -0.049 0.000 2.516 222 S HA 0.235 4.701 4.470 -0.006 0.000 0.282 222 S C -1.527 172.961 174.600 -0.187 0.000 1.286 222 S CA -0.849 57.295 58.200 -0.093 0.000 1.066 222 S CB 0.667 63.820 63.200 -0.079 0.000 0.884 222 S HN 0.645 nan 8.310 nan 0.000 0.491 223 P HA -0.111 nan 4.420 nan 0.000 0.218 223 P C 1.353 178.364 177.300 -0.481 0.000 1.146 223 P CA 1.220 63.821 63.100 -0.832 0.000 0.813 223 P CB -0.079 30.931 31.700 -1.149 0.000 0.778 224 S N -1.681 113.872 115.700 -0.244 0.000 2.555 224 S HA -0.000 4.466 4.470 -0.006 0.000 0.230 224 S C 1.628 176.238 174.600 0.016 0.000 0.978 224 S CA 0.391 58.538 58.200 -0.089 0.000 0.934 224 S CB -0.606 62.559 63.200 -0.058 0.000 0.766 224 S HN 0.042 nan 8.310 nan 0.000 0.533 225 R N 0.742 121.217 120.500 -0.042 0.000 2.317 225 R HA 0.348 4.684 4.340 -0.006 0.000 0.208 225 R C -0.424 175.915 176.300 0.065 0.000 0.914 225 R CA 0.108 56.186 56.100 -0.037 0.000 1.060 225 R CB 0.111 30.336 30.300 -0.126 0.000 1.015 225 R HN 0.350 nan 8.270 nan 0.000 0.498 226 V N 0.778 120.774 119.914 0.136 0.000 2.487 226 V HA 0.214 4.330 4.120 -0.006 0.000 0.298 226 V C -0.342 175.907 176.094 0.258 0.000 1.028 226 V CA -1.203 61.200 62.300 0.171 0.000 0.860 226 V CB 2.296 34.172 31.823 0.088 0.000 0.991 226 V HN 0.124 nan 8.190 nan 0.000 0.427 227 C N 7.061 126.496 119.300 0.225 0.000 2.281 227 C HA 0.671 5.127 4.460 -0.006 0.000 0.325 227 C C 0.082 175.124 174.990 0.087 0.000 1.282 227 C CA -0.585 58.428 59.018 -0.008 0.000 1.640 227 C CB -0.578 26.975 27.740 -0.311 0.000 2.288 227 C HN 0.791 nan 8.230 nan 0.000 0.507 228 I N 6.668 127.268 120.570 0.050 0.000 2.308 228 I HA 0.377 4.543 4.170 -0.006 0.000 0.293 228 I C 1.212 177.316 176.117 -0.022 0.000 1.078 228 I CA 0.781 62.097 61.300 0.028 0.000 1.292 228 I CB 0.604 38.577 38.000 -0.045 0.000 1.423 228 I HN 0.853 nan 8.210 nan 0.000 0.493 229 G N 3.291 112.068 108.800 -0.038 0.000 2.522 229 G HA2 0.293 4.249 3.960 -0.006 0.000 0.304 229 G HA3 0.293 4.249 3.960 -0.006 0.000 0.304 229 G C 0.106 174.899 174.900 -0.178 0.000 1.210 229 G CA -0.367 44.642 45.100 -0.152 0.000 0.960 229 G HN 0.751 nan 8.290 nan 0.000 0.497 230 H N -1.100 117.915 119.070 -0.092 0.000 2.690 230 H HA -0.148 4.404 4.556 -0.007 0.000 0.309 230 H C 1.778 177.089 175.328 -0.029 0.000 1.138 230 H CA 0.565 56.549 56.048 -0.107 0.000 1.142 230 H CB -1.805 27.840 29.762 -0.195 0.000 1.410 230 H HN 0.313 nan 8.280 nan 0.000 0.409 231 S N 0.042 115.793 115.700 0.084 0.000 2.489 231 S HA -0.075 4.391 4.470 -0.006 0.000 0.228 231 S C 1.649 176.300 174.600 0.084 0.000 0.995 231 S CA 0.764 59.013 58.200 0.082 0.000 0.934 231 S CB 0.156 63.350 63.200 -0.010 0.000 0.771 231 S HN 0.670 nan 8.310 nan 0.000 0.522 232 D N 0.717 121.162 120.400 0.076 0.000 2.349 232 D HA -0.031 4.605 4.640 -0.006 0.000 0.224 232 D C 0.308 176.656 176.300 0.081 0.000 1.029 232 D CA 0.274 54.321 54.000 0.078 0.000 0.879 232 D CB -0.245 40.605 40.800 0.082 0.000 0.906 232 D HN 0.111 nan 8.370 nan 0.000 0.528 233 D N 0.004 120.450 120.400 0.076 0.000 2.349 233 D HA -0.001 4.635 4.640 -0.006 0.000 0.224 233 D C 0.224 176.557 176.300 0.055 0.000 1.029 233 D CA 0.616 54.648 54.000 0.053 0.000 0.879 233 D CB 0.393 41.206 40.800 0.021 0.000 0.906 233 D HN 0.177 nan 8.370 nan 0.000 0.528 234 T N -0.736 113.865 114.554 0.078 0.000 2.907 234 T HA 0.189 4.536 4.350 -0.006 0.000 0.292 234 T C -0.366 174.383 174.700 0.082 0.000 1.043 234 T CA -0.775 61.370 62.100 0.076 0.000 1.003 234 T CB 1.484 70.410 68.868 0.097 0.000 1.084 234 T HN -0.276 nan 8.240 nan 0.000 0.483 235 D N 1.848 122.287 120.400 0.065 0.000 2.368 235 D HA 0.092 4.728 4.640 -0.006 0.000 0.218 235 D C -0.157 176.185 176.300 0.071 0.000 1.112 235 D CA -0.074 53.964 54.000 0.064 0.000 0.834 235 D CB 0.347 41.176 40.800 0.048 0.000 0.953 235 D HN 0.505 nan 8.370 nan 0.000 0.505 236 D N 1.356 121.813 120.400 0.094 0.000 2.398 236 D HA 0.020 4.656 4.640 -0.006 0.000 0.250 236 D C 1.310 177.690 176.300 0.133 0.000 1.287 236 D CA -0.094 53.972 54.000 0.110 0.000 0.992 236 D CB 0.355 41.221 40.800 0.111 0.000 1.071 236 D HN 0.111 nan 8.370 nan 0.000 0.514 237 L N 2.190 123.463 121.223 0.083 0.000 2.376 237 L HA -0.088 4.248 4.340 -0.006 0.000 0.219 237 L C 2.278 179.179 176.870 0.052 0.000 1.133 237 L CA 0.236 55.111 54.840 0.058 0.000 0.816 237 L CB -0.045 42.047 42.059 0.054 0.000 0.933 237 L HN 0.258 nan 8.230 nan 0.000 0.449 238 S N -0.775 114.971 115.700 0.076 0.000 2.355 238 S HA -0.213 4.253 4.470 -0.006 0.000 0.222 238 S C 1.846 176.498 174.600 0.086 0.000 1.031 238 S CA 1.089 59.331 58.200 0.071 0.000 0.993 238 S CB -0.304 62.938 63.200 0.071 0.000 0.859 238 S HN 0.468 nan 8.310 nan 0.000 0.453 239 Y N 2.482 122.770 120.300 -0.020 0.000 2.128 239 Y HA -0.134 4.414 4.550 -0.005 0.000 0.284 239 Y C 1.810 177.678 175.900 -0.054 0.000 1.154 239 Y CA 1.386 59.465 58.100 -0.035 0.000 1.149 239 Y CB -0.586 37.855 38.460 -0.031 0.000 0.976 239 Y HN 0.155 nan 8.280 nan 0.000 0.505 240 L N -0.434 120.642 121.223 -0.245 0.000 2.044 240 L HA -0.165 4.171 4.340 -0.006 0.000 0.205 240 L C 2.592 179.270 176.870 -0.320 0.000 1.075 240 L CA 1.926 56.542 54.840 -0.372 0.000 0.747 240 L CB -1.227 40.722 42.059 -0.183 0.000 0.903 240 L HN 0.382 nan 8.230 nan 0.000 0.435 241 T N -3.106 111.317 114.554 -0.218 0.000 2.951 241 T HA -0.060 4.287 4.350 -0.006 0.000 0.268 241 T C 1.930 176.468 174.700 -0.269 0.000 1.073 241 T CA 0.861 62.773 62.100 -0.313 0.000 1.134 241 T CB -0.700 68.143 68.868 -0.043 0.000 0.884 241 T HN 0.365 nan 8.240 nan 0.000 0.479 242 G N 2.001 110.713 108.800 -0.146 0.000 2.446 242 G HA2 -0.084 3.873 3.960 -0.006 0.000 0.217 242 G HA3 -0.084 3.873 3.960 -0.006 0.000 0.217 242 G C 1.496 176.333 174.900 -0.106 0.000 1.168 242 G CA 0.896 45.945 45.100 -0.085 0.000 0.771 242 G HN 0.521 nan 8.290 nan 0.000 0.551 243 L N 0.763 121.868 121.223 -0.195 0.000 1.989 243 L HA -0.097 4.239 4.340 -0.006 0.000 0.211 243 L C 3.468 180.307 176.870 -0.051 0.000 1.071 243 L CA 1.200 55.955 54.840 -0.142 0.000 0.749 243 L CB -0.647 41.222 42.059 -0.317 0.000 0.890 243 L HN 0.300 nan 8.230 nan 0.000 0.431 244 A N 0.222 122.882 122.820 -0.268 0.000 1.892 244 A HA -0.277 4.039 4.320 -0.006 0.000 0.218 244 A C 2.540 179.958 177.584 -0.276 0.000 1.188 244 A CA 2.167 53.966 52.037 -0.396 0.000 0.631 244 A CB -0.910 17.546 19.000 -0.906 0.000 0.822 244 A HN 0.447 nan 8.150 nan 0.000 0.447 245 A N -0.348 122.314 122.820 -0.263 0.000 1.940 245 A HA -0.194 4.122 4.320 -0.006 0.000 0.219 245 A C 2.152 179.779 177.584 0.072 0.000 1.176 245 A CA 1.692 53.763 52.037 0.056 0.000 0.631 245 A CB -0.439 18.613 19.000 0.087 0.000 0.814 245 A HN 0.570 nan 8.150 nan 0.000 0.446 246 R N -1.558 118.986 120.500 0.073 0.000 2.339 246 R HA 0.180 4.516 4.340 -0.006 0.000 0.199 246 R C 1.339 177.635 176.300 -0.007 0.000 1.018 246 R CA 0.610 56.771 56.100 0.101 0.000 1.036 246 R CB -0.134 30.313 30.300 0.245 0.000 0.899 246 R HN 0.737 nan 8.270 nan 0.000 0.473 247 G N -0.879 107.908 108.800 -0.022 0.000 2.179 247 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.220 247 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.220 247 G C -0.220 174.557 174.900 -0.205 0.000 0.990 247 G CA -0.529 44.504 45.100 -0.110 0.000 0.646 247 G HN 0.228 nan 8.290 nan 0.000 0.517 248 Y N 0.888 121.163 120.300 -0.043 0.000 2.480 248 Y HA 0.450 4.996 4.550 -0.005 0.000 0.338 248 Y C 1.359 177.200 175.900 -0.099 0.000 1.220 248 Y CA -0.473 57.594 58.100 -0.055 0.000 1.430 248 Y CB 0.471 38.895 38.460 -0.060 0.000 1.311 248 Y HN 0.016 nan 8.280 nan 0.000 0.575 249 L N 3.493 124.726 121.223 0.017 0.000 2.371 249 L HA 0.262 4.599 4.340 -0.006 0.000 0.272 249 L C -0.310 176.501 176.870 -0.098 0.000 1.124 249 L CA -0.548 54.223 54.840 -0.114 0.000 0.816 249 L CB 0.797 42.653 42.059 -0.339 0.000 1.129 249 L HN 0.341 nan 8.230 nan 0.000 0.448 250 V N 1.785 121.624 119.914 -0.125 0.000 2.350 250 V HA 0.459 4.575 4.120 -0.006 0.000 0.285 250 V C 0.655 176.683 176.094 -0.109 0.000 1.014 250 V CA -0.717 61.512 62.300 -0.119 0.000 0.831 250 V CB 1.443 33.185 31.823 -0.136 0.000 1.000 250 V HN 0.925 nan 8.190 nan 0.000 0.433 251 G N 5.385 114.129 108.800 -0.094 0.000 2.356 251 G HA2 0.550 4.506 3.960 -0.006 0.000 0.300 251 G HA3 0.550 4.506 3.960 -0.006 0.000 0.300 251 G C -0.410 174.474 174.900 -0.028 0.000 1.107 251 G CA -0.406 44.650 45.100 -0.072 0.000 0.960 251 G HN 0.673 nan 8.290 nan 0.000 0.418 252 L N 3.416 124.630 121.223 -0.014 0.000 2.353 252 L HA 0.303 4.639 4.340 -0.006 0.000 0.269 252 L C -0.087 176.804 176.870 0.035 0.000 1.085 252 L CA -0.604 54.248 54.840 0.021 0.000 0.938 252 L CB 0.918 42.991 42.059 0.023 0.000 1.312 252 L HN 0.697 nan 8.230 nan 0.000 0.429 253 D N -0.330 120.104 120.400 0.057 0.000 2.540 253 D HA 0.055 4.691 4.640 -0.006 0.000 0.229 253 D C 0.898 177.268 176.300 0.117 0.000 1.250 253 D CA -0.319 53.718 54.000 0.062 0.000 0.817 253 D CB 0.415 41.220 40.800 0.008 0.000 1.060 253 D HN 0.192 nan 8.370 nan 0.000 0.508 254 R N 0.390 120.976 120.500 0.143 0.000 2.690 254 R HA 0.281 4.617 4.340 -0.006 0.000 0.419 254 R C 1.141 177.597 176.300 0.261 0.000 1.090 254 R CA -0.370 55.885 56.100 0.258 0.000 1.064 254 R CB 0.246 30.626 30.300 0.134 0.000 1.391 254 R HN -0.011 nan 8.270 nan 0.000 0.586 255 M N 1.486 121.177 119.600 0.153 0.000 2.270 255 M HA -0.193 4.283 4.480 -0.006 0.000 0.254 255 M C -0.786 175.537 176.300 0.039 0.000 1.072 255 M CA 2.304 57.690 55.300 0.143 0.000 1.077 255 M CB -1.522 31.160 32.600 0.137 0.000 1.288 255 M HN 0.038 nan 8.290 nan 0.000 0.424 256 P HA -0.027 nan 4.420 nan 0.000 0.249 256 P C -0.446 176.520 177.300 -0.557 0.000 1.229 256 P CA 0.443 63.001 63.100 -0.904 0.000 0.788 256 P CB -0.430 30.445 31.700 -1.374 0.000 1.072 257 Y N 0.706 120.947 120.300 -0.099 0.000 2.585 257 Y HA 0.354 4.901 4.550 -0.006 0.000 0.354 257 Y C 0.925 176.852 175.900 0.045 0.000 1.024 257 Y CA 0.303 58.366 58.100 -0.063 0.000 1.321 257 Y CB 0.421 38.888 38.460 0.011 0.000 1.151 257 Y HN -0.133 nan 8.280 nan 0.000 0.525 258 S N 2.020 117.810 115.700 0.150 0.000 2.677 258 S HA 0.655 5.121 4.470 -0.006 0.000 0.283 258 S C 0.136 174.906 174.600 0.283 0.000 1.159 258 S CA -0.486 57.844 58.200 0.218 0.000 1.001 258 S CB 0.794 64.092 63.200 0.162 0.000 1.032 258 S HN 0.665 nan 8.310 nan 0.000 0.487 259 A N 5.243 128.270 122.820 0.345 0.000 2.359 259 A HA 0.386 4.702 4.320 -0.006 0.000 0.240 259 A C 0.427 178.120 177.584 0.182 0.000 1.306 259 A CA -0.174 52.049 52.037 0.310 0.000 0.898 259 A CB -0.710 18.444 19.000 0.256 0.000 0.956 259 A HN 0.808 nan 8.150 nan 0.000 0.497 260 I N 0.199 120.859 120.570 0.151 0.000 2.517 260 I HA 0.300 4.466 4.170 -0.006 0.000 0.285 260 I C 1.470 177.646 176.117 0.099 0.000 1.106 260 I CA 1.188 62.551 61.300 0.106 0.000 1.402 260 I CB 0.513 38.564 38.000 0.084 0.000 1.399 260 I HN 0.467 nan 8.210 nan 0.000 0.535 261 G N 5.259 114.108 108.800 0.081 0.000 2.176 261 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.232 261 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.232 261 G C 0.147 175.093 174.900 0.077 0.000 0.986 261 G CA -0.501 44.643 45.100 0.074 0.000 0.643 261 G HN 0.462 nan 8.290 nan 0.000 0.522 262 L N 0.663 121.939 121.223 0.088 0.000 3.202 262 L HA 0.529 4.865 4.340 -0.006 0.000 0.278 262 L C 1.643 178.550 176.870 0.062 0.000 1.268 262 L CA 0.104 54.997 54.840 0.089 0.000 1.034 262 L CB 0.949 43.090 42.059 0.136 0.000 1.407 262 L HN 0.081 nan 8.230 nan 0.000 0.581 263 E N 0.002 120.232 120.200 0.051 0.000 2.153 263 E HA -0.072 4.274 4.350 -0.006 0.000 0.194 263 E C 2.050 178.664 176.600 0.023 0.000 0.988 263 E CA 1.131 57.552 56.400 0.036 0.000 0.811 263 E CB -0.147 29.572 29.700 0.032 0.000 0.746 263 E HN 0.384 nan 8.360 nan 0.000 0.466 264 G N -0.120 108.693 108.800 0.023 0.000 2.956 264 G HA2 -0.107 3.849 3.960 -0.006 0.000 0.207 264 G HA3 -0.107 3.849 3.960 -0.006 0.000 0.207 264 G C -0.039 174.864 174.900 0.006 0.000 1.162 264 G CA -0.007 45.101 45.100 0.013 0.000 0.796 264 G HN 0.054 nan 8.290 nan 0.000 0.527 265 D N 0.427 120.831 120.400 0.006 0.000 2.446 265 D HA 0.465 5.102 4.640 -0.006 0.000 0.251 265 D C 1.326 177.609 176.300 -0.028 0.000 1.137 265 D CA -0.274 53.721 54.000 -0.009 0.000 0.890 265 D CB 1.290 42.094 40.800 0.007 0.000 1.071 265 D HN -0.011 nan 8.370 nan 0.000 0.528 266 A N 2.752 125.550 122.820 -0.036 0.000 1.972 266 A HA -0.167 4.149 4.320 -0.006 0.000 0.219 266 A C 2.116 179.667 177.584 -0.054 0.000 1.169 266 A CA 1.929 53.943 52.037 -0.039 0.000 0.635 266 A CB -0.236 18.741 19.000 -0.038 0.000 0.810 266 A HN 0.589 nan 8.150 nan 0.000 0.446 267 S N 0.436 116.087 115.700 -0.082 0.000 2.345 267 S HA 0.032 4.498 4.470 -0.006 0.000 0.220 267 S C 2.207 176.753 174.600 -0.090 0.000 1.031 267 S CA 1.251 59.398 58.200 -0.088 0.000 0.996 267 S CB -1.010 62.040 63.200 -0.250 0.000 0.882 267 S HN 0.952 nan 8.310 nan 0.000 0.445 268 A N 2.287 124.996 122.820 -0.185 0.000 1.903 268 A HA -0.088 4.228 4.320 -0.006 0.000 0.219 268 A C 2.355 179.698 177.584 -0.401 0.000 1.191 268 A CA 1.863 53.629 52.037 -0.451 0.000 0.638 268 A CB -1.192 17.733 19.000 -0.124 0.000 0.823 268 A HN 0.529 nan 8.150 nan 0.000 0.451 269 L N -1.154 119.987 121.223 -0.136 0.000 2.046 269 L HA -0.211 4.126 4.340 -0.006 0.000 0.208 269 L C 2.981 179.818 176.870 -0.055 0.000 1.077 269 L CA 1.164 55.975 54.840 -0.049 0.000 0.747 269 L CB -0.372 41.681 42.059 -0.011 0.000 0.896 269 L HN 0.477 nan 8.230 nan 0.000 0.432 270 A N -1.152 121.628 122.820 -0.067 0.000 2.119 270 A HA -0.121 4.196 4.320 -0.006 0.000 0.217 270 A C 2.095 179.640 177.584 -0.064 0.000 1.153 270 A CA 1.034 53.051 52.037 -0.035 0.000 0.692 270 A CB -0.204 18.799 19.000 0.005 0.000 0.799 270 A HN 0.427 nan 8.150 nan 0.000 0.458 271 L N -2.185 118.938 121.223 -0.166 0.000 2.349 271 L HA 0.166 4.502 4.340 -0.006 0.000 0.200 271 L C 1.684 178.585 176.870 0.052 0.000 1.064 271 L CA 1.004 55.716 54.840 -0.214 0.000 0.821 271 L CB -0.199 41.547 42.059 -0.521 0.000 1.027 271 L HN 0.380 nan 8.230 nan 0.000 0.476 272 F N 0.838 120.819 119.950 0.053 0.000 2.569 272 F HA 0.366 4.890 4.527 -0.006 0.000 0.295 272 F C 1.689 177.557 175.800 0.115 0.000 1.115 272 F CA 0.381 58.475 58.000 0.157 0.000 1.450 272 F CB -1.396 37.768 39.000 0.273 0.000 1.107 272 F HN 0.212 nan 8.300 nan 0.000 0.563 273 G N 0.511 109.435 108.800 0.206 0.000 2.693 273 G HA2 -0.208 3.748 3.960 -0.006 0.000 0.226 273 G HA3 -0.208 3.748 3.960 -0.006 0.000 0.226 273 G C 0.473 175.453 174.900 0.133 0.000 1.354 273 G CA 0.101 45.279 45.100 0.130 0.000 0.873 273 G HN 0.459 nan 8.290 nan 0.000 0.562 274 T N -2.277 112.333 114.554 0.094 0.000 3.200 274 T HA 0.523 4.870 4.350 -0.006 0.000 0.284 274 T C 0.698 175.439 174.700 0.068 0.000 1.009 274 T CA 0.162 62.310 62.100 0.080 0.000 0.907 274 T CB 0.307 69.208 68.868 0.054 0.000 1.120 274 T HN 0.674 nan 8.240 nan 0.000 0.534 275 R N 2.018 122.565 120.500 0.078 0.000 2.540 275 R HA 0.631 4.967 4.340 -0.006 0.000 0.287 275 R C 0.336 176.676 176.300 0.067 0.000 0.980 275 R CA -0.448 55.687 56.100 0.058 0.000 0.966 275 R CB 1.239 31.574 30.300 0.057 0.000 1.106 275 R HN 0.418 nan 8.270 nan 0.000 0.480 276 S N 2.049 117.759 115.700 0.016 0.000 2.632 276 S HA 0.071 4.537 4.470 -0.006 0.000 0.267 276 S C 1.298 175.908 174.600 0.016 0.000 1.276 276 S CA -0.924 57.267 58.200 -0.014 0.000 0.998 276 S CB 0.499 63.607 63.200 -0.154 0.000 0.953 276 S HN 0.919 nan 8.310 nan 0.000 0.547 277 W N 0.882 122.177 121.300 -0.009 0.000 2.374 277 W HA -0.147 4.509 4.660 -0.007 0.000 0.288 277 W C 1.098 177.554 176.519 -0.105 0.000 1.218 277 W CA 1.060 58.403 57.345 -0.004 0.000 1.245 277 W CB -1.135 28.390 29.460 0.108 0.000 1.126 277 W HN 0.648 nan 8.180 nan 0.000 0.545 278 Q N 1.244 120.528 119.800 -0.860 0.000 2.084 278 Q HA -0.125 4.211 4.340 -0.006 0.000 0.202 278 Q C 2.359 178.142 176.000 -0.363 0.000 0.978 278 Q CA 3.326 58.496 55.803 -1.055 0.000 0.844 278 Q CB -0.906 27.155 28.738 -1.128 0.000 0.898 278 Q HN 0.156 nan 8.270 nan 0.000 0.426 279 T N 0.383 114.820 114.554 -0.195 0.000 2.720 279 T HA -0.153 4.193 4.350 -0.006 0.000 0.268 279 T C 1.656 176.370 174.700 0.023 0.000 1.037 279 T CA 1.374 63.450 62.100 -0.041 0.000 1.144 279 T CB -0.141 68.715 68.868 -0.020 0.000 0.864 279 T HN 0.245 nan 8.240 nan 0.000 0.444 280 R N 0.910 121.440 120.500 0.051 0.000 2.081 280 R HA 0.054 4.390 4.340 -0.006 0.000 0.235 280 R C 2.809 179.176 176.300 0.111 0.000 1.131 280 R CA 1.316 57.476 56.100 0.099 0.000 0.960 280 R CB -0.440 29.947 30.300 0.146 0.000 0.856 280 R HN 0.355 nan 8.270 nan 0.000 0.436 281 A N 1.097 123.986 122.820 0.115 0.000 1.969 281 A HA -0.067 4.249 4.320 -0.006 0.000 0.218 281 A C 2.128 179.855 177.584 0.238 0.000 1.169 281 A CA 0.882 53.023 52.037 0.173 0.000 0.635 281 A CB -0.434 18.654 19.000 0.146 0.000 0.810 281 A HN 0.178 nan 8.150 nan 0.000 0.445 282 L N -0.481 120.875 121.223 0.222 0.000 2.187 282 L HA -0.207 4.130 4.340 -0.006 0.000 0.213 282 L C 2.371 179.319 176.870 0.130 0.000 1.100 282 L CA 0.866 55.830 54.840 0.206 0.000 0.765 282 L CB -0.507 41.644 42.059 0.154 0.000 0.904 282 L HN 0.410 nan 8.230 nan 0.000 0.437 283 L N -0.656 120.631 121.223 0.107 0.000 2.083 283 L HA -0.229 4.107 4.340 -0.006 0.000 0.209 283 L C 2.428 179.345 176.870 0.078 0.000 1.083 283 L CA 1.244 56.133 54.840 0.081 0.000 0.752 283 L CB -0.376 41.725 42.059 0.069 0.000 0.899 283 L HN 0.230 nan 8.230 nan 0.000 0.433 284 I N -0.011 120.614 120.570 0.092 0.000 2.142 284 I HA -0.335 3.831 4.170 -0.006 0.000 0.240 284 I C 2.716 178.877 176.117 0.074 0.000 1.078 284 I CA 1.456 62.801 61.300 0.076 0.000 1.343 284 I CB -0.351 37.701 38.000 0.086 0.000 1.046 284 I HN 0.202 nan 8.210 nan 0.000 0.405 285 K N 1.211 121.666 120.400 0.090 0.000 2.074 285 K HA -0.250 4.066 4.320 -0.006 0.000 0.209 285 K C 2.180 178.812 176.600 0.054 0.000 1.048 285 K CA 1.724 58.049 56.287 0.063 0.000 0.926 285 K CB -0.173 32.361 32.500 0.058 0.000 0.713 285 K HN 0.337 nan 8.250 nan 0.000 0.444 286 A N 1.158 124.018 122.820 0.065 0.000 1.902 286 A HA -0.138 4.178 4.320 -0.006 0.000 0.217 286 A C 2.120 179.753 177.584 0.082 0.000 1.181 286 A CA 1.398 53.473 52.037 0.064 0.000 0.623 286 A CB -0.575 18.464 19.000 0.065 0.000 0.818 286 A HN 0.331 nan 8.150 nan 0.000 0.443 287 L N -0.743 120.536 121.223 0.093 0.000 2.056 287 L HA -0.145 4.191 4.340 -0.006 0.000 0.207 287 L C 2.471 179.423 176.870 0.137 0.000 1.078 287 L CA 1.095 56.024 54.840 0.148 0.000 0.749 287 L CB -0.507 41.619 42.059 0.111 0.000 0.901 287 L HN 0.369 nan 8.230 nan 0.000 0.433 288 I N 0.009 120.623 120.570 0.074 0.000 2.226 288 I HA -0.305 3.861 4.170 -0.006 0.000 0.245 288 I C 1.908 178.026 176.117 0.002 0.000 1.100 288 I CA 1.265 62.585 61.300 0.033 0.000 1.374 288 I CB -0.382 37.629 38.000 0.019 0.000 1.057 288 I HN 0.250 nan 8.210 nan 0.000 0.413 289 D N 0.698 121.104 120.400 0.010 0.000 2.310 289 D HA -0.108 4.528 4.640 -0.006 0.000 0.212 289 D C 1.859 178.143 176.300 -0.026 0.000 0.965 289 D CA 0.958 54.953 54.000 -0.008 0.000 0.879 289 D CB -0.137 40.665 40.800 0.004 0.000 0.921 289 D HN 0.339 nan 8.370 nan 0.000 0.510 290 R N -0.786 119.706 120.500 -0.014 0.000 2.427 290 R HA 0.305 4.641 4.340 -0.006 0.000 0.262 290 R C 1.001 177.097 176.300 -0.341 0.000 0.943 290 R CA 0.387 56.446 56.100 -0.069 0.000 1.081 290 R CB 0.739 31.095 30.300 0.093 0.000 1.166 290 R HN 0.077 nan 8.270 nan 0.000 0.534 291 G N 0.212 108.845 108.800 -0.279 0.000 2.141 291 G HA2 -0.279 3.677 3.960 -0.006 0.000 0.231 291 G HA3 -0.279 3.677 3.960 -0.006 0.000 0.231 291 G C -0.064 174.590 174.900 -0.410 0.000 0.984 291 G CA -0.367 44.508 45.100 -0.375 0.000 0.660 291 G HN 0.357 nan 8.290 nan 0.000 0.525 292 Y N 0.816 121.107 120.300 -0.014 0.000 2.681 292 Y HA 0.235 4.781 4.550 -0.006 0.000 0.267 292 Y C 2.195 178.079 175.900 -0.025 0.000 1.166 292 Y CA -0.018 58.071 58.100 -0.019 0.000 1.209 292 Y CB 0.197 38.646 38.460 -0.018 0.000 1.161 292 Y HN 0.495 nan 8.280 nan 0.000 0.534 293 K N -0.758 119.684 120.400 0.070 0.000 2.113 293 K HA -0.212 4.104 4.320 -0.006 0.000 0.208 293 K C 0.445 177.057 176.600 0.020 0.000 1.047 293 K CA 2.225 58.531 56.287 0.032 0.000 0.928 293 K CB -0.110 32.390 32.500 0.000 0.000 0.716 293 K HN 0.098 nan 8.250 nan 0.000 0.446 294 D N 0.530 120.947 120.400 0.028 0.000 2.363 294 D HA -0.029 4.607 4.640 -0.006 0.000 0.220 294 D C 1.106 177.411 176.300 0.007 0.000 0.994 294 D CA 0.516 54.522 54.000 0.011 0.000 0.890 294 D CB 0.174 40.983 40.800 0.014 0.000 0.906 294 D HN 0.244 nan 8.370 nan 0.000 0.530 295 R N 0.200 120.718 120.500 0.029 0.000 2.427 295 R HA 0.296 4.632 4.340 -0.006 0.000 0.262 295 R C 0.334 176.601 176.300 -0.056 0.000 0.943 295 R CA -0.136 55.957 56.100 -0.012 0.000 1.081 295 R CB 0.854 31.156 30.300 0.003 0.000 1.166 295 R HN 0.196 nan 8.270 nan 0.000 0.534 296 I N 1.464 122.002 120.570 -0.053 0.000 2.493 296 I HA 0.373 4.539 4.170 -0.006 0.000 0.298 296 I C -0.232 175.820 176.117 -0.108 0.000 0.998 296 I CA -0.827 60.432 61.300 -0.069 0.000 1.137 296 I CB 1.767 39.748 38.000 -0.031 0.000 1.310 296 I HN -0.243 nan 8.210 nan 0.000 0.445 297 L N 5.957 127.106 121.223 -0.125 0.000 2.381 297 L HA 0.662 4.998 4.340 -0.006 0.000 0.268 297 L C -0.893 175.932 176.870 -0.075 0.000 0.997 297 L CA -0.929 53.835 54.840 -0.128 0.000 0.818 297 L CB 2.393 44.329 42.059 -0.205 0.000 1.310 297 L HN 0.248 nan 8.230 nan 0.000 0.416 298 V N 1.300 121.176 119.914 -0.063 0.000 2.628 298 V HA 0.762 4.879 4.120 -0.006 0.000 0.306 298 V C -0.227 175.860 176.094 -0.012 0.000 1.045 298 V CA -0.221 62.056 62.300 -0.038 0.000 0.905 298 V CB 1.918 33.710 31.823 -0.051 0.000 0.997 298 V HN 0.866 nan 8.190 nan 0.000 0.436 299 S N 0.557 116.249 115.700 -0.012 0.000 2.724 299 S HA 0.510 4.977 4.470 -0.006 0.000 0.278 299 S C -0.237 174.337 174.600 -0.042 0.000 1.190 299 S CA -0.360 57.853 58.200 0.021 0.000 0.860 299 S CB 1.326 64.623 63.200 0.162 0.000 1.206 299 S HN 0.897 nan 8.310 nan 0.000 0.507 300 H N 0.452 119.634 119.070 0.188 0.000 2.695 300 H HA 0.380 4.932 4.556 -0.007 0.000 0.267 300 H C -0.076 175.469 175.328 0.362 0.000 0.973 300 H CA 0.536 56.711 56.048 0.212 0.000 1.223 300 H CB 0.191 30.038 29.762 0.140 0.000 1.442 300 H HN 0.581 nan 8.280 nan 0.000 0.478 301 D N -0.350 120.336 120.400 0.478 0.000 2.723 301 D HA -0.210 4.426 4.640 -0.006 0.000 0.236 301 D C -0.505 176.091 176.300 0.493 0.000 1.138 301 D CA 0.278 54.571 54.000 0.488 0.000 0.676 301 D CB -0.980 40.000 40.800 0.299 0.000 1.069 301 D HN 0.480 nan 8.370 nan 0.000 0.430 302 W N -0.422 120.956 121.300 0.130 0.000 2.213 302 W HA 0.511 5.167 4.660 -0.006 0.000 0.356 302 W C 0.004 176.391 176.519 -0.219 0.000 1.273 302 W CA -0.543 56.740 57.345 -0.103 0.000 1.391 302 W CB 0.608 29.871 29.460 -0.328 0.000 1.187 302 W HN 0.049 nan 8.180 nan 0.000 0.649 303 L N 0.122 120.806 121.223 -0.899 0.000 2.600 303 L HA 0.444 4.780 4.340 -0.006 0.000 0.257 303 L C -0.558 175.777 176.870 -0.891 0.000 1.048 303 L CA -0.635 53.760 54.840 -0.742 0.000 0.869 303 L CB 0.663 42.418 42.059 -0.506 0.000 1.482 303 L HN 0.295 nan 8.230 nan 0.000 0.408 304 F N -0.634 119.273 119.950 -0.071 0.000 2.724 304 F HA 0.705 5.228 4.527 -0.006 0.000 0.306 304 F C 1.086 176.906 175.800 0.032 0.000 1.100 304 F CA -0.168 57.834 58.000 0.003 0.000 1.255 304 F CB 0.938 39.956 39.000 0.030 0.000 1.072 304 F HN 0.663 nan 8.300 nan 0.000 0.589 305 G N -0.746 108.136 108.800 0.137 0.000 2.672 305 G HA2 0.516 4.472 3.960 -0.006 0.000 0.292 305 G HA3 0.516 4.472 3.960 -0.006 0.000 0.292 305 G C -2.076 173.023 174.900 0.331 0.000 1.375 305 G CA -0.397 44.871 45.100 0.280 0.000 0.890 305 G HN -0.172 nan 8.290 nan 0.000 0.476 306 F N 1.967 122.130 119.950 0.354 0.000 3.167 306 F HA 0.336 4.859 4.527 -0.007 0.000 0.389 306 F C 1.014 176.943 175.800 0.215 0.000 1.233 306 F CA -1.510 56.595 58.000 0.174 0.000 1.238 306 F CB 1.145 40.193 39.000 0.079 0.000 1.971 306 F HN 0.457 nan 8.300 nan 0.000 0.651 307 S N 0.005 115.911 115.700 0.343 0.000 2.501 307 S HA -0.046 4.420 4.470 -0.006 0.000 0.220 307 S C 1.565 175.915 174.600 -0.416 0.000 0.997 307 S CA 0.750 58.737 58.200 -0.355 0.000 0.919 307 S CB -0.293 62.240 63.200 -1.112 0.000 0.778 307 S HN 0.475 nan 8.310 nan 0.000 0.523 308 S N -0.164 115.470 115.700 -0.110 0.000 2.720 308 S HA 0.241 4.708 4.470 -0.006 0.000 0.222 308 S C -0.013 174.578 174.600 -0.015 0.000 0.958 308 S CA -0.359 57.815 58.200 -0.044 0.000 0.943 308 S CB -0.653 62.642 63.200 0.160 0.000 0.779 308 S HN 0.586 nan 8.310 nan 0.000 0.526 309 Y N 0.747 120.757 120.300 -0.483 0.000 3.068 309 Y HA 0.562 5.107 4.550 -0.007 0.000 0.302 309 Y C -0.153 175.546 175.900 -0.335 0.000 1.610 309 Y CA -1.969 55.821 58.100 -0.517 0.000 1.078 309 Y CB 0.801 38.624 38.460 -1.062 0.000 1.418 309 Y HN 0.088 nan 8.280 nan 0.000 0.525 310 V N 0.501 119.962 119.914 -0.754 0.000 2.963 310 V HA 0.322 4.438 4.120 -0.006 0.000 0.306 310 V C 0.010 175.977 176.094 -0.212 0.000 1.077 310 V CA -0.534 61.488 62.300 -0.463 0.000 1.124 310 V CB 0.065 31.569 31.823 -0.531 0.000 0.987 310 V HN 0.710 nan 8.190 nan 0.000 0.487 311 T N 4.906 119.390 114.554 -0.117 0.000 2.928 311 T HA 0.170 4.517 4.350 -0.006 0.000 0.305 311 T C 0.899 175.547 174.700 -0.087 0.000 1.035 311 T CA 0.901 62.962 62.100 -0.065 0.000 1.145 311 T CB -0.177 68.653 68.868 -0.064 0.000 0.963 311 T HN 1.046 nan 8.240 nan 0.000 0.545 312 N N 0.113 118.760 118.700 -0.088 0.000 2.965 312 N HA -0.171 4.566 4.740 -0.006 0.000 0.232 312 N C 0.874 176.400 175.510 0.026 0.000 0.913 312 N CA 0.669 53.692 53.050 -0.044 0.000 0.981 312 N CB -1.443 37.017 38.487 -0.045 0.000 1.077 312 N HN 0.606 nan 8.380 nan 0.000 0.589 313 I N 0.744 121.336 120.570 0.036 0.000 2.236 313 I HA -0.224 3.942 4.170 -0.006 0.000 0.249 313 I C 2.293 178.540 176.117 0.218 0.000 1.102 313 I CA 1.721 63.103 61.300 0.136 0.000 1.365 313 I CB -0.108 37.977 38.000 0.141 0.000 1.051 313 I HN 0.305 nan 8.210 nan 0.000 0.420 314 M N 0.293 120.003 119.600 0.184 0.000 2.159 314 M HA -0.213 4.263 4.480 -0.006 0.000 0.263 314 M C 1.662 178.048 176.300 0.143 0.000 1.063 314 M CA 1.779 57.181 55.300 0.170 0.000 1.110 314 M CB -0.626 32.081 32.600 0.179 0.000 1.374 314 M HN 0.247 nan 8.290 nan 0.000 0.411 315 D N -0.853 119.615 120.400 0.114 0.000 2.117 315 D HA -0.135 4.501 4.640 -0.006 0.000 0.197 315 D C 2.133 178.511 176.300 0.131 0.000 0.987 315 D CA 1.440 55.502 54.000 0.104 0.000 0.829 315 D CB -0.553 40.287 40.800 0.066 0.000 0.961 315 D HN 0.261 nan 8.370 nan 0.000 0.460 316 V N 1.119 121.129 119.914 0.161 0.000 2.261 316 V HA -0.259 3.857 4.120 -0.006 0.000 0.246 316 V C 2.589 178.831 176.094 0.245 0.000 1.047 316 V CA 1.455 63.883 62.300 0.212 0.000 1.015 316 V CB -0.467 31.518 31.823 0.270 0.000 0.642 316 V HN 0.179 nan 8.190 nan 0.000 0.446 317 M N -0.199 119.554 119.600 0.255 0.000 2.082 317 M HA -0.235 4.241 4.480 -0.006 0.000 0.258 317 M C 1.945 178.421 176.300 0.294 0.000 1.069 317 M CA 2.040 57.444 55.300 0.174 0.000 1.102 317 M CB -0.678 31.880 32.600 -0.070 0.000 1.336 317 M HN 0.326 nan 8.290 nan 0.000 0.404 318 D N -0.463 120.090 120.400 0.255 0.000 2.224 318 D HA -0.066 4.570 4.640 -0.006 0.000 0.205 318 D C 2.063 178.449 176.300 0.143 0.000 0.965 318 D CA 0.877 55.027 54.000 0.251 0.000 0.852 318 D CB -0.200 40.719 40.800 0.199 0.000 0.947 318 D HN 0.316 nan 8.370 nan 0.000 0.494 319 R N 0.118 120.693 120.500 0.124 0.000 2.066 319 R HA 0.019 4.355 4.340 -0.006 0.000 0.232 319 R C 2.472 178.810 176.300 0.064 0.000 1.131 319 R CA 0.611 56.763 56.100 0.087 0.000 0.955 319 R CB -0.219 30.137 30.300 0.095 0.000 0.851 319 R HN 0.205 nan 8.270 nan 0.000 0.432 320 I N 0.589 121.202 120.570 0.072 0.000 2.226 320 I HA -0.247 3.919 4.170 -0.006 0.000 0.245 320 I C 0.730 176.784 176.117 -0.105 0.000 1.100 320 I CA 1.082 62.388 61.300 0.011 0.000 1.374 320 I CB -0.111 37.894 38.000 0.008 0.000 1.057 320 I HN 0.133 nan 8.210 nan 0.000 0.413 321 N N 0.226 118.842 118.700 -0.141 0.000 2.750 321 N HA 0.173 4.909 4.740 -0.006 0.000 0.253 321 N C -2.001 173.359 175.510 -0.250 0.000 1.408 321 N CA -1.741 51.079 53.050 -0.383 0.000 0.780 321 N CB 0.732 38.631 38.487 -0.979 0.000 1.191 321 N HN -0.157 nan 8.380 nan 0.000 0.511 322 P HA -0.021 nan 4.420 nan 0.000 0.225 322 P C 0.293 177.559 177.300 -0.056 0.000 1.148 322 P CA 0.833 63.911 63.100 -0.037 0.000 0.779 322 P CB 0.447 32.138 31.700 -0.016 0.000 0.780 323 D N -0.486 119.870 120.400 -0.073 0.000 2.350 323 D HA -0.019 4.617 4.640 -0.006 0.000 0.216 323 D C 1.729 177.963 176.300 -0.110 0.000 0.968 323 D CA 1.291 55.307 54.000 0.026 0.000 0.894 323 D CB -0.376 40.457 40.800 0.055 0.000 0.909 323 D HN 0.128 nan 8.370 nan 0.000 0.520 324 G N 1.433 109.948 108.800 -0.475 0.000 2.651 324 G HA2 -0.393 3.564 3.960 -0.006 0.000 0.315 324 G HA3 -0.393 3.564 3.960 -0.006 0.000 0.315 324 G C 0.866 175.199 174.900 -0.946 0.000 1.258 324 G CA 0.587 45.178 45.100 -0.849 0.000 1.002 324 G HN 0.318 nan 8.290 nan 0.000 0.551 325 M N 1.824 121.081 119.600 -0.572 0.000 2.563 325 M HA 0.334 4.811 4.480 -0.006 0.000 0.231 325 M C 2.325 178.393 176.300 -0.386 0.000 1.136 325 M CA 0.932 55.779 55.300 -0.756 0.000 1.026 325 M CB 0.250 32.709 32.600 -0.236 0.000 1.597 325 M HN 0.612 nan 8.290 nan 0.000 0.495 326 A N -0.515 122.127 122.820 -0.297 0.000 2.275 326 A HA 0.032 4.348 4.320 -0.006 0.000 0.212 326 A C 1.669 179.177 177.584 -0.127 0.000 1.201 326 A CA -0.050 51.819 52.037 -0.280 0.000 0.843 326 A CB -0.579 18.037 19.000 -0.639 0.000 0.873 326 A HN 0.517 nan 8.150 nan 0.000 0.492 327 F N 0.384 120.230 119.950 -0.173 0.000 2.134 327 F HA -0.170 4.353 4.527 -0.006 0.000 0.299 327 F C 2.044 177.770 175.800 -0.123 0.000 1.097 327 F CA 2.026 59.911 58.000 -0.191 0.000 1.264 327 F CB -0.116 38.706 39.000 -0.297 0.000 1.001 327 F HN 0.055 nan 8.300 nan 0.000 0.479 328 V N 2.257 122.274 119.914 0.173 0.000 2.237 328 V HA -0.228 3.888 4.120 -0.006 0.000 0.245 328 V C -0.342 175.693 176.094 -0.099 0.000 1.046 328 V CA 2.553 64.793 62.300 -0.101 0.000 1.007 328 V CB -1.936 29.798 31.823 -0.150 0.000 0.638 328 V HN 0.262 nan 8.190 nan 0.000 0.445 329 P HA -0.114 nan 4.420 nan 0.000 0.218 329 P C 1.802 178.998 177.300 -0.174 0.000 1.149 329 P CA 1.478 64.512 63.100 -0.110 0.000 0.817 329 P CB 0.033 31.534 31.700 -0.332 0.000 0.785 330 L N -1.755 119.311 121.223 -0.262 0.000 2.209 330 L HA 0.042 4.378 4.340 -0.006 0.000 0.207 330 L C 2.754 179.429 176.870 -0.325 0.000 1.094 330 L CA 0.951 55.633 54.840 -0.263 0.000 0.790 330 L CB -0.231 41.677 42.059 -0.250 0.000 0.932 330 L HN -0.118 nan 8.230 nan 0.000 0.447 331 R N -1.398 118.760 120.500 -0.570 0.000 2.306 331 R HA 0.154 4.490 4.340 -0.006 0.000 0.183 331 R C 2.076 178.048 176.300 -0.547 0.000 0.937 331 R CA 0.563 56.191 56.100 -0.786 0.000 1.118 331 R CB -0.369 28.866 30.300 -1.774 0.000 1.224 331 R HN 0.018 nan 8.270 nan 0.000 0.597 332 V N 2.546 122.104 119.914 -0.594 0.000 2.307 332 V HA -0.185 3.931 4.120 -0.006 0.000 0.245 332 V C 2.458 178.604 176.094 0.086 0.000 1.045 332 V CA 1.499 63.719 62.300 -0.134 0.000 1.024 332 V CB -0.393 31.365 31.823 -0.109 0.000 0.651 332 V HN 0.122 nan 8.190 nan 0.000 0.449 333 I N 0.220 120.804 120.570 0.024 0.000 2.179 333 I HA -0.103 4.064 4.170 -0.006 0.000 0.242 333 I C 0.049 176.219 176.117 0.089 0.000 1.088 333 I CA 1.732 63.078 61.300 0.077 0.000 1.357 333 I CB -2.604 35.454 38.000 0.096 0.000 1.051 333 I HN 0.350 nan 8.210 nan 0.000 0.409 334 P HA -0.166 nan 4.420 nan 0.000 0.221 334 P C 1.974 179.359 177.300 0.141 0.000 1.150 334 P CA 1.102 64.246 63.100 0.074 0.000 0.800 334 P CB -0.225 31.499 31.700 0.039 0.000 0.787 335 F N 0.213 120.200 119.950 0.062 0.000 2.186 335 F HA -0.126 4.397 4.527 -0.006 0.000 0.299 335 F C 1.809 177.651 175.800 0.070 0.000 1.090 335 F CA 1.349 59.418 58.000 0.115 0.000 1.307 335 F CB -0.623 38.540 39.000 0.273 0.000 1.019 335 F HN -0.256 nan 8.300 nan 0.000 0.489 336 L N -0.049 121.272 121.223 0.162 0.000 2.044 336 L HA -0.124 4.212 4.340 -0.006 0.000 0.205 336 L C 2.699 179.540 176.870 -0.048 0.000 1.075 336 L CA 1.364 56.219 54.840 0.025 0.000 0.747 336 L CB -0.709 41.416 42.059 0.110 0.000 0.903 336 L HN 0.046 nan 8.230 nan 0.000 0.435 337 R N 0.514 121.010 120.500 -0.007 0.000 2.091 337 R HA -0.199 4.137 4.340 -0.006 0.000 0.238 337 R C 2.089 178.358 176.300 -0.051 0.000 1.136 337 R CA 1.652 57.741 56.100 -0.019 0.000 0.959 337 R CB -0.031 30.271 30.300 0.004 0.000 0.856 337 R HN 0.390 nan 8.270 nan 0.000 0.437 338 E N -0.285 119.871 120.200 -0.072 0.000 2.208 338 E HA -0.116 4.230 4.350 -0.006 0.000 0.193 338 E C 1.364 177.869 176.600 -0.158 0.000 0.988 338 E CA 0.624 56.965 56.400 -0.098 0.000 0.828 338 E CB 0.241 29.890 29.700 -0.085 0.000 0.763 338 E HN 0.066 nan 8.360 nan 0.000 0.478 339 K N -0.358 119.898 120.400 -0.240 0.000 2.555 339 K HA 0.025 4.341 4.320 -0.006 0.000 0.193 339 K C 1.047 177.571 176.600 -0.127 0.000 1.032 339 K CA 0.736 56.884 56.287 -0.232 0.000 1.004 339 K CB 0.262 32.572 32.500 -0.318 0.000 0.804 339 K HN 0.289 nan 8.250 nan 0.000 0.496 340 G N 0.450 109.194 108.800 -0.093 0.000 2.141 340 G HA2 -0.232 3.725 3.960 -0.006 0.000 0.231 340 G HA3 -0.232 3.725 3.960 -0.006 0.000 0.231 340 G C 0.053 174.926 174.900 -0.044 0.000 0.984 340 G CA 0.110 45.175 45.100 -0.059 0.000 0.660 340 G HN 0.106 nan 8.290 nan 0.000 0.525 341 V N 2.185 122.074 119.914 -0.042 0.000 2.521 341 V HA 0.360 4.476 4.120 -0.006 0.000 0.286 341 V C -1.195 174.888 176.094 -0.018 0.000 1.034 341 V CA -1.043 61.243 62.300 -0.024 0.000 1.045 341 V CB 0.986 32.802 31.823 -0.012 0.000 0.974 341 V HN 0.196 nan 8.190 nan 0.000 0.480 342 P HA 0.186 nan 4.420 nan 0.000 0.271 342 P C -1.921 175.374 177.300 -0.009 0.000 1.218 342 P CA -1.563 61.529 63.100 -0.014 0.000 0.780 342 P CB 0.142 31.833 31.700 -0.015 0.000 0.901 343 P HA -0.228 nan 4.420 nan 0.000 0.216 343 P C 1.042 178.339 177.300 -0.004 0.000 1.154 343 P CA 1.711 64.812 63.100 0.000 0.000 0.865 343 P CB 0.051 31.753 31.700 0.004 0.000 0.789 344 E N -0.594 119.602 120.200 -0.007 0.000 2.085 344 E HA -0.135 4.211 4.350 -0.006 0.000 0.194 344 E C 2.137 178.726 176.600 -0.018 0.000 0.994 344 E CA 1.767 58.161 56.400 -0.011 0.000 0.801 344 E CB -1.595 28.098 29.700 -0.012 0.000 0.743 344 E HN 0.277 nan 8.360 nan 0.000 0.453 345 T N 0.733 115.277 114.554 -0.018 0.000 2.777 345 T HA -0.053 4.293 4.350 -0.006 0.000 0.266 345 T C 1.854 176.536 174.700 -0.030 0.000 1.040 345 T CA 0.832 62.919 62.100 -0.022 0.000 1.141 345 T CB -0.205 68.653 68.868 -0.017 0.000 0.868 345 T HN 0.061 nan 8.240 nan 0.000 0.444 346 L N 0.655 121.862 121.223 -0.025 0.000 2.056 346 L HA -0.023 4.313 4.340 -0.006 0.000 0.207 346 L C 3.069 179.896 176.870 -0.071 0.000 1.078 346 L CA 1.014 55.833 54.840 -0.035 0.000 0.749 346 L CB -0.699 41.356 42.059 -0.007 0.000 0.901 346 L HN 0.238 nan 8.230 nan 0.000 0.433 347 A N 0.589 123.380 122.820 -0.047 0.000 1.883 347 A HA -0.187 4.130 4.320 -0.006 0.000 0.217 347 A C 2.412 179.949 177.584 -0.078 0.000 1.186 347 A CA 1.938 53.940 52.037 -0.059 0.000 0.624 347 A CB -1.415 17.573 19.000 -0.020 0.000 0.822 347 A HN 0.441 nan 8.150 nan 0.000 0.444 348 G N -0.637 108.129 108.800 -0.056 0.000 2.469 348 G HA2 -0.183 3.774 3.960 -0.006 0.000 0.219 348 G HA3 -0.183 3.774 3.960 -0.006 0.000 0.219 348 G C 1.524 176.378 174.900 -0.077 0.000 1.150 348 G CA 1.423 46.490 45.100 -0.054 0.000 0.763 348 G HN 0.360 nan 8.290 nan 0.000 0.561 349 V N 1.425 121.283 119.914 -0.092 0.000 2.307 349 V HA -0.152 3.964 4.120 -0.006 0.000 0.245 349 V C 3.212 179.193 176.094 -0.188 0.000 1.045 349 V CA 2.456 64.687 62.300 -0.115 0.000 1.024 349 V CB -0.792 30.974 31.823 -0.094 0.000 0.651 349 V HN 0.660 nan 8.190 nan 0.000 0.449 350 T N -3.663 110.710 114.554 -0.302 0.000 3.065 350 T HA 0.107 4.453 4.350 -0.006 0.000 0.252 350 T C 1.349 175.800 174.700 -0.415 0.000 1.099 350 T CA 1.015 62.780 62.100 -0.559 0.000 1.063 350 T CB 0.655 68.799 68.868 -1.207 0.000 0.948 350 T HN 0.238 nan 8.240 nan 0.000 0.506 351 V N 0.593 120.374 119.914 -0.222 0.000 3.134 351 V HA 0.469 4.585 4.120 -0.006 0.000 0.222 351 V C 2.942 179.004 176.094 -0.054 0.000 1.247 351 V CA 0.494 62.734 62.300 -0.101 0.000 1.281 351 V CB -0.776 31.017 31.823 -0.050 0.000 1.169 351 V HN 0.445 nan 8.190 nan 0.000 0.512 352 A N 0.778 123.568 122.820 -0.051 0.000 1.930 352 A HA -0.149 4.167 4.320 -0.006 0.000 0.217 352 A C 1.929 179.503 177.584 -0.017 0.000 1.175 352 A CA 2.002 54.023 52.037 -0.026 0.000 0.627 352 A CB -0.606 18.379 19.000 -0.025 0.000 0.815 352 A HN 0.574 nan 8.150 nan 0.000 0.443 353 N N 0.132 118.811 118.700 -0.035 0.000 2.106 353 N HA -0.061 4.676 4.740 -0.006 0.000 0.188 353 N C -0.843 174.678 175.510 0.017 0.000 1.029 353 N CA 1.574 54.609 53.050 -0.025 0.000 0.848 353 N CB -1.646 36.803 38.487 -0.064 0.000 1.007 353 N HN 0.293 nan 8.380 nan 0.000 0.423 354 P HA -0.056 nan 4.420 nan 0.000 0.216 354 P C 1.077 178.441 177.300 0.108 0.000 1.150 354 P CA 1.551 64.703 63.100 0.086 0.000 0.837 354 P CB -0.061 31.666 31.700 0.044 0.000 0.786 355 A N -0.081 122.769 122.820 0.049 0.000 1.883 355 A HA -0.236 4.080 4.320 -0.006 0.000 0.217 355 A C 2.443 180.048 177.584 0.034 0.000 1.186 355 A CA 1.818 53.873 52.037 0.029 0.000 0.624 355 A CB -1.288 17.718 19.000 0.009 0.000 0.822 355 A HN 0.017 nan 8.150 nan 0.000 0.444 356 R N -2.010 118.517 120.500 0.046 0.000 2.081 356 R HA -0.149 4.187 4.340 -0.006 0.000 0.235 356 R C 1.967 178.327 176.300 0.099 0.000 1.131 356 R CA 1.749 57.879 56.100 0.051 0.000 0.960 356 R CB -0.395 29.930 30.300 0.042 0.000 0.856 356 R HN 0.524 nan 8.270 nan 0.000 0.436 357 F N 1.022 120.948 119.950 -0.041 0.000 2.084 357 F HA -0.123 4.400 4.527 -0.007 0.000 0.296 357 F C 1.783 177.556 175.800 -0.046 0.000 1.111 357 F CA 1.478 59.452 58.000 -0.044 0.000 1.224 357 F CB -0.386 38.592 39.000 -0.037 0.000 0.991 357 F HN -0.047 nan 8.300 nan 0.000 0.471 358 L N -0.681 120.522 121.223 -0.034 0.000 2.156 358 L HA -0.089 4.247 4.340 -0.006 0.000 0.208 358 L C 1.409 178.193 176.870 -0.143 0.000 1.095 358 L CA 0.598 55.343 54.840 -0.158 0.000 0.770 358 L CB -0.873 41.158 42.059 -0.047 0.000 0.914 358 L HN -0.033 nan 8.230 nan 0.000 0.439 359 S N 0.688 116.338 115.700 -0.082 0.000 2.629 359 S HA 0.051 4.517 4.470 -0.006 0.000 0.302 359 S C -2.151 172.391 174.600 -0.097 0.000 1.244 359 S CA -1.172 56.983 58.200 -0.074 0.000 1.098 359 S CB 0.207 63.381 63.200 -0.043 0.000 0.858 359 S HN -0.080 nan 8.310 nan 0.000 0.502 360 P HA 0.236 nan 4.420 nan 0.000 0.271 360 P C -0.535 176.721 177.300 -0.073 0.000 1.226 360 P CA 0.060 63.103 63.100 -0.095 0.000 0.765 360 P CB 1.003 32.654 31.700 -0.081 0.000 0.835 361 T N 0.000 114.508 114.554 -0.077 0.000 3.816 361 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 361 T CA 0.000 62.064 62.100 -0.061 0.000 1.349 361 T CB 0.000 68.831 68.868 -0.061 0.000 0.612 361 T HN 0.000 nan 8.240 nan 0.000 0.658