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 1xu8_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMDALQLANS AFAVDLFKQL CEKEPLGNVL FSPICLSTSL SLAQVGAKGD DATA SEQUENCE TANEIGQVLH FENVKDVPFG FQTVTSDVNK LSSFYSLKLI KRLYVDKSLN DATA SEQUENCE LSTEFISSTK RPYAKELETV DFKDKLEETK GQINNSIKDL TDGHFENILA DATA SEQUENCE DNSVNDQTKI LVVNAAYFVG KWMKKFPESE TKECPFRLNK TDTKPVQMMN DATA SEQUENCE MEATFCMGNI DSINCKIIEL PFQNKHLSMF ILLPKDVEDE STGLEKIEKQ DATA SEQUENCE LNSESLSQWT NPSTMANAKV KLSIPKFKVE KMIDPKACLE NLGLKHIFSE DATA SEQUENCE DTSDFSGMSE TKGVALSNVI HKVCLEITED GGDXXXXXXX XXXXHKDELN DATA SEQUENCE ADHPFIYIIR HNKTRNIIFF GKFCSP 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.602 174.600 0.003 0.000 1.055 0 S CA 0.000 58.201 58.200 0.002 0.000 1.107 0 S CB 0.000 63.204 63.200 0.007 0.000 0.593 1 M N 1.785 121.386 119.600 0.002 0.000 2.866 1 M HA 0.219 4.702 4.480 0.005 0.000 0.231 1 M C -0.354 175.949 176.300 0.005 0.000 1.302 1 M CA 0.199 55.500 55.300 0.002 0.000 1.083 1 M CB -1.883 30.714 32.600 -0.006 0.000 1.499 1 M HN 0.666 nan 8.290 nan 0.000 0.451 2 D N 0.786 121.190 120.400 0.007 0.000 2.706 2 D HA 0.255 4.898 4.640 0.005 0.000 0.236 2 D C 1.224 177.513 176.300 -0.018 0.000 1.231 2 D CA 0.019 54.009 54.000 -0.016 0.000 0.828 2 D CB 0.432 41.229 40.800 -0.005 0.000 1.015 2 D HN 0.321 nan 8.370 nan 0.000 0.484 3 A N 0.277 123.093 122.820 -0.007 0.000 2.265 3 A HA 0.048 4.371 4.320 0.005 0.000 0.213 3 A C 1.696 179.290 177.584 0.016 0.000 1.255 3 A CA 0.012 52.053 52.037 0.006 0.000 0.862 3 A CB -0.418 18.592 19.000 0.016 0.000 0.852 3 A HN 0.436 nan 8.150 nan 0.000 0.484 4 L N -1.178 120.033 121.223 -0.021 0.000 2.341 4 L HA -0.099 4.244 4.340 0.005 0.000 0.214 4 L C 2.423 179.288 176.870 -0.008 0.000 1.115 4 L CA 1.260 56.080 54.840 -0.034 0.000 0.820 4 L CB -0.315 41.619 42.059 -0.208 0.000 0.944 4 L HN 0.597 nan 8.230 nan 0.000 0.452 5 Q N 0.701 120.487 119.800 -0.024 0.000 1.985 5 Q HA -0.254 4.089 4.340 0.005 0.000 0.207 5 Q C 2.266 178.285 176.000 0.031 0.000 0.996 5 Q CA 2.101 57.904 55.803 0.000 0.000 0.851 5 Q CB -0.422 28.311 28.738 -0.009 0.000 0.921 5 Q HN 0.575 nan 8.270 nan 0.000 0.418 6 L N 0.337 121.572 121.223 0.021 0.000 2.021 6 L HA -0.262 4.081 4.340 0.005 0.000 0.215 6 L C 2.668 179.562 176.870 0.040 0.000 1.074 6 L CA 1.439 56.287 54.840 0.014 0.000 0.760 6 L CB -0.877 41.185 42.059 0.005 0.000 0.889 6 L HN 0.286 nan 8.230 nan 0.000 0.433 7 A N 0.247 123.131 122.820 0.108 0.000 1.883 7 A HA -0.244 4.079 4.320 0.005 0.000 0.217 7 A C 2.011 179.729 177.584 0.224 0.000 1.186 7 A CA 2.147 54.303 52.037 0.198 0.000 0.624 7 A CB -0.638 18.575 19.000 0.355 0.000 0.822 7 A HN 0.456 nan 8.150 nan 0.000 0.444 8 N N 0.219 119.058 118.700 0.233 0.000 2.223 8 N HA -0.081 4.662 4.740 0.005 0.000 0.185 8 N C 1.860 177.536 175.510 0.276 0.000 1.016 8 N CA 1.624 54.853 53.050 0.297 0.000 0.863 8 N CB -0.344 38.286 38.487 0.238 0.000 0.983 8 N HN 0.502 nan 8.380 nan 0.000 0.429 9 S N 0.425 116.216 115.700 0.152 0.000 2.406 9 S HA 0.150 4.623 4.470 0.005 0.000 0.224 9 S C 2.099 176.756 174.600 0.096 0.000 1.030 9 S CA 0.546 58.814 58.200 0.114 0.000 0.958 9 S CB -0.134 63.075 63.200 0.016 0.000 0.811 9 S HN 0.436 nan 8.310 nan 0.000 0.489 10 A N 1.974 124.789 122.820 -0.008 0.000 1.859 10 A HA -0.157 4.166 4.320 0.005 0.000 0.217 10 A C 1.889 179.470 177.584 -0.005 0.000 1.198 10 A CA 1.844 53.775 52.037 -0.178 0.000 0.629 10 A CB -1.155 17.453 19.000 -0.653 0.000 0.830 10 A HN 0.490 nan 8.150 nan 0.000 0.446 11 F N 1.072 121.054 119.950 0.053 0.000 2.161 11 F HA -0.122 4.408 4.527 0.005 0.000 0.300 11 F C 2.431 178.363 175.800 0.220 0.000 1.089 11 F CA 1.214 59.346 58.000 0.219 0.000 1.282 11 F CB -0.470 38.661 39.000 0.219 0.000 1.010 11 F HN 0.260 nan 8.300 nan 0.000 0.485 12 A N 0.049 122.964 122.820 0.158 0.000 1.858 12 A HA -0.118 4.205 4.320 0.005 0.000 0.216 12 A C 2.337 180.037 177.584 0.192 0.000 1.190 12 A CA 2.033 54.210 52.037 0.234 0.000 0.617 12 A CB -1.416 17.870 19.000 0.477 0.000 0.827 12 A HN 0.266 nan 8.150 nan 0.000 0.443 13 V N 0.801 120.867 119.914 0.253 0.000 2.252 13 V HA -0.323 3.801 4.120 0.005 0.000 0.249 13 V C 2.286 178.408 176.094 0.047 0.000 1.056 13 V CA 2.480 64.894 62.300 0.191 0.000 1.022 13 V CB -1.029 30.893 31.823 0.165 0.000 0.641 13 V HN 0.516 nan 8.190 nan 0.000 0.445 14 D N -0.208 120.187 120.400 -0.007 0.000 2.160 14 D HA -0.212 4.431 4.640 0.005 0.000 0.189 14 D C 1.894 178.082 176.300 -0.186 0.000 1.003 14 D CA 1.678 55.646 54.000 -0.053 0.000 0.846 14 D CB -0.460 40.347 40.800 0.013 0.000 0.949 14 D HN 0.347 nan 8.370 nan 0.000 0.446 15 L N -0.325 120.673 121.223 -0.375 0.000 2.217 15 L HA -0.004 4.339 4.340 0.005 0.000 0.211 15 L C 1.953 178.486 176.870 -0.561 0.000 1.107 15 L CA 1.074 55.604 54.840 -0.516 0.000 0.783 15 L CB -0.548 41.043 42.059 -0.780 0.000 0.919 15 L HN -0.024 nan 8.230 nan 0.000 0.442 16 F N 0.162 119.749 119.950 -0.604 0.000 2.146 16 F HA -0.176 4.354 4.527 0.005 0.000 0.298 16 F C 2.214 177.770 175.800 -0.407 0.000 1.096 16 F CA 1.522 59.134 58.000 -0.647 0.000 1.275 16 F CB -0.191 38.273 39.000 -0.894 0.000 1.008 16 F HN -0.022 nan 8.300 nan 0.000 0.480 17 K N 0.055 120.285 120.400 -0.283 0.000 2.057 17 K HA -0.164 4.159 4.320 0.005 0.000 0.207 17 K C 2.036 178.443 176.600 -0.322 0.000 1.049 17 K CA 1.202 57.328 56.287 -0.268 0.000 0.931 17 K CB -0.610 31.834 32.500 -0.092 0.000 0.714 17 K HN 0.393 nan 8.250 nan 0.000 0.440 18 Q N 0.887 120.505 119.800 -0.303 0.000 2.020 18 Q HA -0.068 4.275 4.340 0.005 0.000 0.202 18 Q C 2.415 178.217 176.000 -0.331 0.000 0.982 18 Q CA 1.145 56.783 55.803 -0.274 0.000 0.838 18 Q CB -0.416 28.173 28.738 -0.249 0.000 0.899 18 Q HN 0.348 nan 8.270 nan 0.000 0.423 19 L N -0.288 120.664 121.223 -0.452 0.000 2.046 19 L HA -0.224 4.120 4.340 0.005 0.000 0.208 19 L C 2.748 179.363 176.870 -0.424 0.000 1.077 19 L CA 0.768 55.341 54.840 -0.445 0.000 0.747 19 L CB -0.622 41.101 42.059 -0.559 0.000 0.896 19 L HN 0.303 nan 8.230 nan 0.000 0.432 20 C N 0.240 119.192 119.300 -0.579 0.000 2.398 20 C HA -0.166 4.297 4.460 0.005 0.000 0.276 20 C C 2.796 177.613 174.990 -0.288 0.000 1.222 20 C CA 0.884 59.607 59.018 -0.492 0.000 1.746 20 C CB -0.668 26.710 27.740 -0.603 0.000 2.039 20 C HN 0.509 nan 8.230 nan 0.000 0.470 21 E N 0.605 120.653 120.200 -0.252 0.000 2.118 21 E HA -0.152 4.201 4.350 0.005 0.000 0.195 21 E C 2.119 178.629 176.600 -0.151 0.000 0.992 21 E CA 1.102 57.399 56.400 -0.170 0.000 0.804 21 E CB -0.410 29.201 29.700 -0.149 0.000 0.741 21 E HN 0.633 nan 8.360 nan 0.000 0.458 22 K N 0.539 120.836 120.400 -0.173 0.000 2.305 22 K HA 0.011 4.334 4.320 0.005 0.000 0.199 22 K C 0.319 176.843 176.600 -0.126 0.000 1.047 22 K CA 0.478 56.680 56.287 -0.141 0.000 0.976 22 K CB 0.482 32.893 32.500 -0.148 0.000 0.765 22 K HN 0.041 nan 8.250 nan 0.000 0.474 23 E N 0.615 120.728 120.200 -0.145 0.000 3.666 23 E HA 0.141 4.494 4.350 0.005 0.000 0.230 23 E C -2.124 174.405 176.600 -0.119 0.000 1.235 23 E CA -1.583 54.747 56.400 -0.117 0.000 1.096 23 E CB 1.221 30.855 29.700 -0.110 0.000 1.287 23 E HN -0.031 nan 8.360 nan 0.000 0.406 24 P HA -0.081 nan 4.420 nan 0.000 0.220 24 P C 1.045 178.303 177.300 -0.071 0.000 1.148 24 P CA 0.809 63.854 63.100 -0.092 0.000 0.803 24 P CB 0.560 32.217 31.700 -0.071 0.000 0.782 25 L N -1.995 119.189 121.223 -0.066 0.000 2.693 25 L HA 0.319 4.662 4.340 0.005 0.000 0.235 25 L C 1.327 178.151 176.870 -0.077 0.000 1.127 25 L CA -0.260 54.545 54.840 -0.058 0.000 0.914 25 L CB -0.108 41.924 42.059 -0.046 0.000 1.193 25 L HN -0.076 nan 8.230 nan 0.000 0.502 26 G N -0.222 108.529 108.800 -0.082 0.000 2.476 26 G HA2 0.172 4.135 3.960 0.005 0.000 0.286 26 G HA3 0.172 4.135 3.960 0.005 0.000 0.286 26 G C -0.158 174.688 174.900 -0.090 0.000 1.177 26 G CA -0.475 44.575 45.100 -0.084 0.000 0.870 26 G HN 0.055 nan 8.290 nan 0.000 0.528 27 N N 0.638 119.282 118.700 -0.094 0.000 2.421 27 N HA 0.128 4.871 4.740 0.005 0.000 0.260 27 N C 0.176 175.715 175.510 0.048 0.000 1.173 27 N CA -0.085 52.928 53.050 -0.062 0.000 0.960 27 N CB 1.263 39.695 38.487 -0.091 0.000 1.273 27 N HN 0.137 nan 8.380 nan 0.000 0.497 28 V N 2.941 122.895 119.914 0.067 0.000 2.572 28 V HA 0.208 4.331 4.120 0.005 0.000 0.291 28 V C 0.282 176.542 176.094 0.277 0.000 1.039 28 V CA -0.316 62.057 62.300 0.122 0.000 1.055 28 V CB 0.825 32.661 31.823 0.020 0.000 0.969 28 V HN 0.390 nan 8.190 nan 0.000 0.482 29 L N 7.454 128.883 121.223 0.343 0.000 2.493 29 L HA 0.811 5.154 4.340 0.005 0.000 0.265 29 L C -0.978 176.239 176.870 0.579 0.000 0.954 29 L CA -0.343 54.775 54.840 0.463 0.000 0.844 29 L CB 1.823 44.144 42.059 0.438 0.000 1.302 29 L HN 0.641 nan 8.230 nan 0.000 0.405 30 F N 1.282 121.451 119.950 0.365 0.000 2.713 30 F HA 0.700 5.230 4.527 0.006 0.000 0.311 30 F C -1.172 174.938 175.800 0.518 0.000 1.141 30 F CA -0.855 57.394 58.000 0.413 0.000 0.939 30 F CB 1.642 40.734 39.000 0.153 0.000 1.325 30 F HN 0.353 nan 8.300 nan 0.000 0.453 31 S N 2.840 118.857 115.700 0.528 0.000 2.475 31 S HA 0.391 4.864 4.470 0.005 0.000 0.249 31 S C -1.762 172.931 174.600 0.155 0.000 1.298 31 S CA -1.735 56.560 58.200 0.158 0.000 1.125 31 S CB 0.482 63.758 63.200 0.127 0.000 1.054 31 S HN 0.537 nan 8.310 nan 0.000 0.484 32 P HA -0.101 nan 4.420 nan 0.000 0.219 32 P C 1.454 178.950 177.300 0.326 0.000 1.146 32 P CA 0.540 63.767 63.100 0.212 0.000 0.808 32 P CB 0.127 31.921 31.700 0.157 0.000 0.779 33 I N -0.113 120.561 120.570 0.174 0.000 2.315 33 I HA -0.201 3.972 4.170 0.005 0.000 0.248 33 I C 2.189 178.428 176.117 0.203 0.000 1.117 33 I CA 1.344 62.765 61.300 0.201 0.000 1.404 33 I CB -0.842 37.205 38.000 0.078 0.000 1.071 33 I HN -0.051 nan 8.210 nan 0.000 0.419 34 C N -0.292 119.106 119.300 0.164 0.000 2.429 34 C HA -0.126 4.337 4.460 0.005 0.000 0.277 34 C C 2.637 177.745 174.990 0.196 0.000 1.262 34 C CA 0.659 59.765 59.018 0.146 0.000 1.733 34 C CB -1.268 26.539 27.740 0.113 0.000 2.010 34 C HN 0.546 nan 8.230 nan 0.000 0.483 35 L N 0.849 122.276 121.223 0.339 0.000 2.072 35 L HA -0.053 4.290 4.340 0.005 0.000 0.205 35 L C 2.628 179.589 176.870 0.151 0.000 1.079 35 L CA 1.801 56.828 54.840 0.312 0.000 0.752 35 L CB -0.729 41.593 42.059 0.439 0.000 0.906 35 L HN 0.213 nan 8.230 nan 0.000 0.436 36 S N -1.267 114.545 115.700 0.187 0.000 2.368 36 S HA -0.195 4.278 4.470 0.005 0.000 0.225 36 S C 1.825 176.354 174.600 -0.118 0.000 1.030 36 S CA 1.778 60.017 58.200 0.065 0.000 0.999 36 S CB -0.481 62.944 63.200 0.375 0.000 0.844 36 S HN 0.551 nan 8.310 nan 0.000 0.459 37 T N 1.895 116.318 114.554 -0.219 0.000 2.652 37 T HA -0.079 4.274 4.350 0.005 0.000 0.267 37 T C 2.177 176.657 174.700 -0.366 0.000 1.039 37 T CA 1.578 63.317 62.100 -0.603 0.000 1.153 37 T CB -0.483 68.241 68.868 -0.240 0.000 0.863 37 T HN 0.315 nan 8.240 nan 0.000 0.428 38 S N 1.036 116.638 115.700 -0.164 0.000 2.368 38 S HA -0.032 4.441 4.470 0.005 0.000 0.225 38 S C 1.933 176.448 174.600 -0.142 0.000 1.030 38 S CA 0.738 58.859 58.200 -0.131 0.000 0.999 38 S CB -0.395 62.793 63.200 -0.021 0.000 0.844 38 S HN 0.147 nan 8.310 nan 0.000 0.459 39 L N 1.962 123.122 121.223 -0.105 0.000 2.093 39 L HA -0.024 4.319 4.340 0.005 0.000 0.208 39 L C 2.674 179.507 176.870 -0.063 0.000 1.085 39 L CA 1.724 56.512 54.840 -0.087 0.000 0.755 39 L CB -1.561 40.425 42.059 -0.120 0.000 0.904 39 L HN 0.464 nan 8.230 nan 0.000 0.435 40 S N -0.864 114.790 115.700 -0.077 0.000 2.402 40 S HA -0.173 4.301 4.470 0.005 0.000 0.229 40 S C 2.019 176.509 174.600 -0.185 0.000 1.021 40 S CA 1.019 59.237 58.200 0.030 0.000 0.974 40 S CB -0.736 62.463 63.200 -0.002 0.000 0.800 40 S HN 0.296 nan 8.310 nan 0.000 0.484 41 L N 2.358 123.285 121.223 -0.493 0.000 2.027 41 L HA 0.209 4.552 4.340 0.005 0.000 0.206 41 L C 2.697 179.479 176.870 -0.145 0.000 1.074 41 L CA 1.819 56.256 54.840 -0.672 0.000 0.745 41 L CB -1.448 40.103 42.059 -0.846 0.000 0.898 41 L HN 0.333 nan 8.230 nan 0.000 0.433 42 A N -0.914 121.859 122.820 -0.077 0.000 1.917 42 A HA -0.332 3.992 4.320 0.005 0.000 0.219 42 A C 2.350 180.010 177.584 0.127 0.000 1.182 42 A CA 2.062 54.132 52.037 0.055 0.000 0.633 42 A CB -0.843 18.183 19.000 0.043 0.000 0.819 42 A HN 0.701 nan 8.150 nan 0.000 0.448 43 Q N -0.316 119.526 119.800 0.070 0.000 2.096 43 Q HA -0.157 4.186 4.340 0.005 0.000 0.204 43 Q C 1.945 178.008 176.000 0.104 0.000 0.982 43 Q CA 2.039 57.890 55.803 0.080 0.000 0.850 43 Q CB -0.259 28.552 28.738 0.122 0.000 0.901 43 Q HN 0.462 nan 8.270 nan 0.000 0.422 44 V N 0.014 120.019 119.914 0.152 0.000 2.568 44 V HA -0.209 3.914 4.120 0.005 0.000 0.253 44 V C 2.086 178.349 176.094 0.281 0.000 1.072 44 V CA 1.800 64.240 62.300 0.234 0.000 1.084 44 V CB -0.772 31.213 31.823 0.270 0.000 0.676 44 V HN 0.568 nan 8.190 nan 0.000 0.469 45 G N -0.915 108.005 108.800 0.201 0.000 2.777 45 G HA2 0.329 4.292 3.960 0.005 0.000 0.211 45 G HA3 0.329 4.292 3.960 0.005 0.000 0.211 45 G C 0.624 175.543 174.900 0.031 0.000 1.149 45 G CA 0.603 45.636 45.100 -0.111 0.000 0.785 45 G HN 0.619 nan 8.290 nan 0.000 0.536 46 A N -0.095 122.730 122.820 0.007 0.000 2.271 46 A HA 0.758 5.082 4.320 0.005 0.000 0.288 46 A C 0.121 177.612 177.584 -0.154 0.000 1.094 46 A CA -0.276 51.618 52.037 -0.238 0.000 0.828 46 A CB 1.058 19.829 19.000 -0.381 0.000 1.091 46 A HN 0.089 nan 8.150 nan 0.000 0.493 47 K N -0.545 119.728 120.400 -0.210 0.000 2.433 47 K HA 0.634 4.957 4.320 0.005 0.000 0.252 47 K C 0.753 177.262 176.600 -0.152 0.000 1.015 47 K CA 0.170 56.378 56.287 -0.133 0.000 0.860 47 K CB 1.483 33.919 32.500 -0.106 0.000 1.359 47 K HN 1.518 nan 8.250 nan 0.000 0.452 48 G N 1.736 110.473 108.800 -0.105 0.000 2.627 48 G HA2 -0.368 3.595 3.960 0.005 0.000 0.312 48 G HA3 -0.368 3.595 3.960 0.005 0.000 0.312 48 G C 0.575 175.412 174.900 -0.105 0.000 1.299 48 G CA 0.962 46.000 45.100 -0.103 0.000 0.989 48 G HN 0.644 nan 8.290 nan 0.000 0.547 49 D N -0.139 120.186 120.400 -0.126 0.000 2.144 49 D HA -0.025 4.618 4.640 0.005 0.000 0.199 49 D C 2.729 179.008 176.300 -0.036 0.000 0.984 49 D CA 1.963 55.921 54.000 -0.069 0.000 0.834 49 D CB -0.783 39.965 40.800 -0.085 0.000 0.955 49 D HN 0.455 nan 8.370 nan 0.000 0.465 50 T N 0.691 115.155 114.554 -0.151 0.000 2.652 50 T HA -0.170 4.183 4.350 0.005 0.000 0.267 50 T C 2.041 176.645 174.700 -0.161 0.000 1.039 50 T CA 1.801 63.797 62.100 -0.173 0.000 1.153 50 T CB -0.393 68.224 68.868 -0.418 0.000 0.863 50 T HN 0.219 nan 8.240 nan 0.000 0.428 51 A N 1.776 124.497 122.820 -0.164 0.000 1.933 51 A HA -0.148 4.175 4.320 0.005 0.000 0.218 51 A C 2.265 179.827 177.584 -0.038 0.000 1.175 51 A CA 1.690 53.672 52.037 -0.092 0.000 0.628 51 A CB -0.810 18.148 19.000 -0.071 0.000 0.814 51 A HN 0.581 nan 8.150 nan 0.000 0.444 52 N N -0.523 118.156 118.700 -0.035 0.000 2.142 52 N HA -0.167 4.576 4.740 0.005 0.000 0.186 52 N C 1.719 177.214 175.510 -0.024 0.000 1.023 52 N CA 1.432 54.474 53.050 -0.014 0.000 0.852 52 N CB -0.138 38.343 38.487 -0.010 0.000 0.998 52 N HN 0.630 nan 8.380 nan 0.000 0.424 53 E N 0.714 120.899 120.200 -0.025 0.000 2.070 53 E HA -0.190 4.163 4.350 0.005 0.000 0.197 53 E C 2.182 178.734 176.600 -0.080 0.000 1.004 53 E CA 1.232 57.607 56.400 -0.042 0.000 0.805 53 E CB -0.105 29.581 29.700 -0.023 0.000 0.744 53 E HN 0.464 nan 8.360 nan 0.000 0.451 54 I N 0.801 121.321 120.570 -0.084 0.000 2.163 54 I HA -0.233 3.940 4.170 0.005 0.000 0.243 54 I C 2.631 178.649 176.117 -0.164 0.000 1.085 54 I CA 1.299 62.529 61.300 -0.117 0.000 1.347 54 I CB -0.855 37.105 38.000 -0.068 0.000 1.044 54 I HN 0.186 nan 8.210 nan 0.000 0.408 55 G N 0.174 108.939 108.800 -0.058 0.000 2.446 55 G HA2 -0.272 3.691 3.960 0.005 0.000 0.217 55 G HA3 -0.272 3.691 3.960 0.005 0.000 0.217 55 G C 1.608 176.424 174.900 -0.139 0.000 1.168 55 G CA 0.653 45.744 45.100 -0.015 0.000 0.771 55 G HN 0.433 nan 8.290 nan 0.000 0.551 56 Q N -0.549 119.170 119.800 -0.134 0.000 2.123 56 Q HA 0.043 4.386 4.340 0.005 0.000 0.199 56 Q C 2.863 178.671 176.000 -0.320 0.000 0.966 56 Q CA 0.920 56.616 55.803 -0.178 0.000 0.845 56 Q CB -0.062 28.608 28.738 -0.114 0.000 0.907 56 Q HN 0.377 nan 8.270 nan 0.000 0.439 57 V N 0.942 120.702 119.914 -0.257 0.000 2.358 57 V HA -0.201 3.922 4.120 0.005 0.000 0.246 57 V C 1.927 177.883 176.094 -0.231 0.000 1.047 57 V CA 1.418 63.596 62.300 -0.203 0.000 1.035 57 V CB -0.278 31.502 31.823 -0.071 0.000 0.658 57 V HN 0.356 nan 8.190 nan 0.000 0.452 58 L N -0.833 120.101 121.223 -0.483 0.000 2.552 58 L HA 0.109 4.452 4.340 0.005 0.000 0.227 58 L C 0.974 177.586 176.870 -0.429 0.000 1.146 58 L CA 0.459 54.856 54.840 -0.738 0.000 0.858 58 L CB -0.590 40.596 42.059 -1.454 0.000 0.969 58 L HN 0.492 nan 8.230 nan 0.000 0.451 59 H N -2.453 116.449 119.070 -0.281 0.000 2.936 59 H HA -0.180 4.379 4.556 0.005 0.000 0.276 59 H C 0.948 176.331 175.328 0.091 0.000 1.216 59 H CA 0.693 56.713 56.048 -0.048 0.000 1.132 59 H CB -2.166 27.626 29.762 0.050 0.000 1.303 59 H HN 0.414 nan 8.280 nan 0.000 0.370 60 F N 0.831 120.852 119.950 0.119 0.000 2.802 60 F HA -0.069 4.461 4.527 0.005 0.000 0.300 60 F C 2.087 177.931 175.800 0.073 0.000 1.168 60 F CA 0.160 58.218 58.000 0.097 0.000 1.433 60 F CB 0.157 39.211 39.000 0.090 0.000 1.115 60 F HN 0.235 nan 8.300 nan 0.000 0.582 61 E N 0.967 121.300 120.200 0.222 0.000 2.082 61 E HA -0.323 4.030 4.350 0.005 0.000 0.215 61 E C 1.442 178.117 176.600 0.125 0.000 1.048 61 E CA 1.677 58.161 56.400 0.140 0.000 0.869 61 E CB -0.290 29.471 29.700 0.103 0.000 0.773 61 E HN 0.346 nan 8.360 nan 0.000 0.466 62 N N 0.215 118.989 118.700 0.123 0.000 2.214 62 N HA 0.063 4.807 4.740 0.005 0.000 0.214 62 N C -1.001 174.554 175.510 0.076 0.000 1.132 62 N CA -0.204 52.897 53.050 0.086 0.000 0.856 62 N CB 0.751 39.279 38.487 0.068 0.000 1.020 62 N HN -0.101 nan 8.380 nan 0.000 0.509 63 V N 1.934 121.907 119.914 0.099 0.000 2.508 63 V HA 0.083 4.206 4.120 0.005 0.000 0.281 63 V C 1.113 177.222 176.094 0.025 0.000 1.041 63 V CA -0.032 62.300 62.300 0.053 0.000 1.016 63 V CB 1.353 33.201 31.823 0.043 0.000 0.984 63 V HN 0.133 nan 8.190 nan 0.000 0.478 64 K N 2.203 122.606 120.400 0.005 0.000 2.822 64 K HA 0.033 4.357 4.320 0.005 0.000 0.237 64 K C 0.527 177.118 176.600 -0.015 0.000 1.128 64 K CA -0.210 56.075 56.287 -0.004 0.000 1.317 64 K CB -0.056 32.435 32.500 -0.015 0.000 1.759 64 K HN 0.683 nan 8.250 nan 0.000 0.520 65 D N 1.773 122.163 120.400 -0.017 0.000 2.422 65 D HA -0.048 4.595 4.640 0.005 0.000 0.283 65 D C 0.852 177.160 176.300 0.012 0.000 1.428 65 D CA 0.177 54.180 54.000 0.005 0.000 1.117 65 D CB 0.327 41.126 40.800 -0.002 0.000 1.120 65 D HN 0.114 nan 8.370 nan 0.000 0.543 66 V N 6.108 125.999 119.914 -0.038 0.000 2.237 66 V HA -0.178 3.945 4.120 0.005 0.000 0.245 66 V C -0.600 175.520 176.094 0.043 0.000 1.046 66 V CA 1.486 63.714 62.300 -0.119 0.000 1.007 66 V CB -1.087 30.550 31.823 -0.311 0.000 0.638 66 V HN 0.493 nan 8.190 nan 0.000 0.445 67 P HA -0.241 nan 4.420 nan 0.000 0.216 67 P C 1.756 179.046 177.300 -0.018 0.000 1.157 67 P CA 1.812 64.961 63.100 0.083 0.000 0.880 67 P CB -0.181 31.573 31.700 0.090 0.000 0.791 68 F N 0.108 120.002 119.950 -0.094 0.000 2.234 68 F HA -0.042 4.488 4.527 0.006 0.000 0.299 68 F C 2.120 177.851 175.800 -0.115 0.000 1.087 68 F CA 1.696 59.633 58.000 -0.106 0.000 1.340 68 F CB -0.828 38.123 39.000 -0.082 0.000 1.031 68 F HN -0.158 nan 8.300 nan 0.000 0.500 69 G N -0.088 108.698 108.800 -0.023 0.000 2.421 69 G HA2 -0.277 3.686 3.960 0.005 0.000 0.216 69 G HA3 -0.277 3.686 3.960 0.005 0.000 0.216 69 G C 1.600 176.303 174.900 -0.329 0.000 1.171 69 G CA 0.952 45.936 45.100 -0.192 0.000 0.775 69 G HN 0.429 nan 8.290 nan 0.000 0.543 70 F N 0.528 120.364 119.950 -0.191 0.000 2.186 70 F HA -0.001 4.529 4.527 0.005 0.000 0.299 70 F C 2.936 178.551 175.800 -0.308 0.000 1.090 70 F CA 1.377 59.260 58.000 -0.196 0.000 1.307 70 F CB -0.110 38.819 39.000 -0.119 0.000 1.019 70 F HN 0.148 nan 8.300 nan 0.000 0.489 71 Q N 0.022 119.672 119.800 -0.250 0.000 2.152 71 Q HA -0.210 4.133 4.340 0.005 0.000 0.206 71 Q C 1.914 177.698 176.000 -0.361 0.000 0.985 71 Q CA 2.264 57.855 55.803 -0.355 0.000 0.863 71 Q CB -0.157 28.327 28.738 -0.423 0.000 0.904 71 Q HN 0.329 nan 8.270 nan 0.000 0.422 72 T N -0.074 114.204 114.554 -0.460 0.000 2.732 72 T HA -0.093 4.260 4.350 0.005 0.000 0.261 72 T C 1.878 176.449 174.700 -0.215 0.000 1.040 72 T CA 1.465 63.336 62.100 -0.382 0.000 1.145 72 T CB -0.249 68.357 68.868 -0.437 0.000 0.866 72 T HN 0.141 nan 8.240 nan 0.000 0.427 73 V N 1.795 121.602 119.914 -0.178 0.000 2.332 73 V HA -0.194 3.929 4.120 0.005 0.000 0.248 73 V C 2.751 178.751 176.094 -0.157 0.000 1.055 73 V CA 1.999 64.217 62.300 -0.136 0.000 1.038 73 V CB -1.451 30.313 31.823 -0.098 0.000 0.651 73 V HN 0.514 nan 8.190 nan 0.000 0.450 74 T N 0.033 114.522 114.554 -0.108 0.000 2.708 74 T HA -0.180 4.173 4.350 0.005 0.000 0.266 74 T C 2.182 176.787 174.700 -0.159 0.000 1.037 74 T CA 1.920 63.951 62.100 -0.114 0.000 1.146 74 T CB -0.316 68.503 68.868 -0.082 0.000 0.865 74 T HN 0.524 nan 8.240 nan 0.000 0.435 75 S N 1.379 116.981 115.700 -0.163 0.000 2.359 75 S HA -0.153 4.320 4.470 0.005 0.000 0.224 75 S C 1.876 176.378 174.600 -0.163 0.000 1.035 75 S CA 1.209 59.315 58.200 -0.156 0.000 1.018 75 S CB -0.531 62.579 63.200 -0.151 0.000 0.876 75 S HN 0.446 nan 8.310 nan 0.000 0.448 76 D N 1.001 121.304 120.400 -0.162 0.000 2.116 76 D HA -0.082 4.561 4.640 0.005 0.000 0.193 76 D C 2.033 178.169 176.300 -0.274 0.000 0.998 76 D CA 0.853 54.763 54.000 -0.151 0.000 0.836 76 D CB -0.601 40.155 40.800 -0.073 0.000 0.951 76 D HN 0.165 nan 8.370 nan 0.000 0.449 77 V N 0.967 120.671 119.914 -0.352 0.000 2.358 77 V HA -0.229 3.894 4.120 0.005 0.000 0.246 77 V C 1.860 177.775 176.094 -0.299 0.000 1.047 77 V CA 1.690 63.772 62.300 -0.364 0.000 1.035 77 V CB -0.504 31.118 31.823 -0.334 0.000 0.658 77 V HN 0.243 nan 8.190 nan 0.000 0.452 78 N N -0.633 117.922 118.700 -0.241 0.000 2.188 78 N HA -0.172 4.571 4.740 0.005 0.000 0.184 78 N C 1.892 177.241 175.510 -0.269 0.000 1.018 78 N CA 0.977 53.899 53.050 -0.214 0.000 0.858 78 N CB -0.090 38.303 38.487 -0.157 0.000 0.989 78 N HN 0.453 nan 8.380 nan 0.000 0.426 79 K N 0.861 121.083 120.400 -0.296 0.000 1.985 79 K HA -0.121 4.202 4.320 0.005 0.000 0.210 79 K C 1.887 178.028 176.600 -0.765 0.000 1.047 79 K CA 0.854 56.910 56.287 -0.386 0.000 0.932 79 K CB -0.379 31.960 32.500 -0.267 0.000 0.716 79 K HN 0.043 nan 8.250 nan 0.000 0.439 80 L N 1.389 122.146 121.223 -0.778 0.000 2.270 80 L HA -0.193 4.150 4.340 0.005 0.000 0.217 80 L C 2.016 178.387 176.870 -0.833 0.000 1.107 80 L CA 1.649 55.870 54.840 -1.032 0.000 0.772 80 L CB -0.719 40.990 42.059 -0.582 0.000 0.902 80 L HN 0.056 nan 8.230 nan 0.000 0.439 81 S N -2.158 113.224 115.700 -0.529 0.000 2.607 81 S HA -0.009 4.464 4.470 0.005 0.000 0.224 81 S C 1.757 176.206 174.600 -0.251 0.000 0.969 81 S CA 0.888 58.910 58.200 -0.296 0.000 0.927 81 S CB -0.190 62.885 63.200 -0.210 0.000 0.772 81 S HN 0.631 nan 8.310 nan 0.000 0.533 82 S N 0.246 115.687 115.700 -0.432 0.000 2.524 82 S HA 0.272 4.745 4.470 0.005 0.000 0.216 82 S C 0.884 175.486 174.600 0.004 0.000 0.987 82 S CA -0.058 58.015 58.200 -0.211 0.000 0.909 82 S CB -0.154 62.940 63.200 -0.177 0.000 0.781 82 S HN 0.732 nan 8.310 nan 0.000 0.521 83 F N -0.850 119.065 119.950 -0.059 0.000 2.453 83 F HA 0.345 4.874 4.527 0.004 0.000 0.284 83 F C 0.535 176.464 175.800 0.215 0.000 1.065 83 F CA -0.517 57.487 58.000 0.006 0.000 1.411 83 F CB 0.006 38.920 39.000 -0.143 0.000 1.131 83 F HN 0.074 nan 8.300 nan 0.000 0.582 84 Y N 1.215 121.613 120.300 0.164 0.000 2.432 84 Y HA 0.325 4.878 4.550 0.004 0.000 0.322 84 Y C 0.671 176.656 175.900 0.141 0.000 1.246 84 Y CA -2.730 55.483 58.100 0.189 0.000 1.268 84 Y CB 0.741 39.340 38.460 0.232 0.000 1.276 84 Y HN -0.273 nan 8.280 nan 0.000 0.499 85 S N 2.618 118.510 115.700 0.321 0.000 3.919 85 S HA 0.313 4.786 4.470 0.005 0.000 0.245 85 S C -0.617 174.170 174.600 0.313 0.000 1.344 85 S CA -0.228 58.147 58.200 0.292 0.000 0.896 85 S CB -0.941 62.396 63.200 0.229 0.000 1.557 85 S HN 0.366 nan 8.310 nan 0.000 0.468 86 L N 2.519 123.819 121.223 0.129 0.000 2.409 86 L HA 0.642 4.985 4.340 0.005 0.000 0.272 86 L C -1.273 175.413 176.870 -0.306 0.000 0.980 86 L CA -0.184 54.629 54.840 -0.044 0.000 0.826 86 L CB 1.397 43.507 42.059 0.085 0.000 1.268 86 L HN 0.009 nan 8.230 nan 0.000 0.407 87 K N 6.055 126.135 120.400 -0.532 0.000 2.507 87 K HA 0.544 4.867 4.320 0.005 0.000 0.251 87 K C -1.480 175.031 176.600 -0.148 0.000 0.943 87 K CA -0.236 55.845 56.287 -0.343 0.000 0.794 87 K CB 2.148 34.425 32.500 -0.372 0.000 1.188 87 K HN 0.605 nan 8.250 nan 0.000 0.428 88 L N 5.003 126.167 121.223 -0.098 0.000 2.445 88 L HA 0.393 4.736 4.340 0.005 0.000 0.252 88 L C -0.386 176.466 176.870 -0.029 0.000 1.105 88 L CA -0.656 54.148 54.840 -0.061 0.000 0.943 88 L CB 0.639 42.621 42.059 -0.127 0.000 1.277 88 L HN 0.318 nan 8.230 nan 0.000 0.465 89 I N 2.784 123.368 120.570 0.024 0.000 2.352 89 I HA 0.228 4.401 4.170 0.005 0.000 0.290 89 I C 0.153 176.279 176.117 0.015 0.000 1.036 89 I CA -0.341 60.978 61.300 0.033 0.000 1.336 89 I CB 1.019 39.075 38.000 0.094 0.000 1.407 89 I HN 0.492 nan 8.210 nan 0.000 0.497 90 K N 7.103 127.498 120.400 -0.008 0.000 2.535 90 K HA 0.576 4.899 4.320 0.005 0.000 0.253 90 K C -0.544 176.017 176.600 -0.065 0.000 0.953 90 K CA -0.874 55.400 56.287 -0.020 0.000 0.863 90 K CB 2.247 34.737 32.500 -0.017 0.000 1.111 90 K HN 0.270 nan 8.250 nan 0.000 0.431 91 R N 2.216 122.659 120.500 -0.096 0.000 2.637 91 R HA 0.477 4.820 4.340 0.005 0.000 0.291 91 R C -1.075 175.039 176.300 -0.309 0.000 0.963 91 R CA -0.991 54.929 56.100 -0.300 0.000 0.901 91 R CB 1.552 31.530 30.300 -0.537 0.000 1.160 91 R HN 0.621 nan 8.270 nan 0.000 0.457 92 L N 3.211 124.219 121.223 -0.358 0.000 2.342 92 L HA 0.453 4.797 4.340 0.005 0.000 0.276 92 L C -1.351 175.389 176.870 -0.217 0.000 0.997 92 L CA -0.607 54.119 54.840 -0.191 0.000 0.838 92 L CB 0.747 42.746 42.059 -0.099 0.000 1.224 92 L HN 0.500 nan 8.230 nan 0.000 0.416 93 Y N 4.785 125.148 120.300 0.104 0.000 2.353 93 Y HA 0.495 5.048 4.550 0.005 0.000 0.340 93 Y C 0.226 176.249 175.900 0.206 0.000 0.972 93 Y CA -0.811 57.378 58.100 0.148 0.000 1.157 93 Y CB 1.513 40.122 38.460 0.248 0.000 1.157 93 Y HN 0.385 nan 8.280 nan 0.000 0.495 94 V N -0.054 120.006 119.914 0.244 0.000 2.612 94 V HA 0.419 4.542 4.120 0.005 0.000 0.301 94 V C -0.124 176.083 176.094 0.188 0.000 1.046 94 V CA -1.062 61.350 62.300 0.186 0.000 0.946 94 V CB 1.912 33.771 31.823 0.061 0.000 1.003 94 V HN 0.683 nan 8.190 nan 0.000 0.459 95 D N 2.163 122.698 120.400 0.224 0.000 2.372 95 D HA 0.146 4.790 4.640 0.005 0.000 0.243 95 D C 0.881 177.220 176.300 0.064 0.000 1.121 95 D CA -0.096 54.006 54.000 0.171 0.000 0.898 95 D CB 1.528 42.471 40.800 0.239 0.000 1.202 95 D HN 0.671 nan 8.370 nan 0.000 0.428 96 K N 0.682 121.097 120.400 0.025 0.000 2.097 96 K HA -0.131 4.193 4.320 0.005 0.000 0.206 96 K C 1.921 178.533 176.600 0.019 0.000 1.049 96 K CA 1.259 57.554 56.287 0.013 0.000 0.933 96 K CB -0.055 32.443 32.500 -0.004 0.000 0.717 96 K HN 0.448 nan 8.250 nan 0.000 0.442 97 S N 1.245 116.961 115.700 0.027 0.000 2.528 97 S HA -0.114 4.359 4.470 0.005 0.000 0.244 97 S C 1.173 175.783 174.600 0.016 0.000 0.982 97 S CA 0.632 58.846 58.200 0.022 0.000 0.953 97 S CB -0.754 62.463 63.200 0.028 0.000 0.754 97 S HN 0.352 nan 8.310 nan 0.000 0.529 98 L N -0.380 120.852 121.223 0.014 0.000 2.828 98 L HA 0.569 4.912 4.340 0.005 0.000 0.233 98 L C -0.930 175.940 176.870 -0.000 0.000 1.250 98 L CA -0.983 53.856 54.840 -0.002 0.000 1.125 98 L CB -0.960 41.085 42.059 -0.023 0.000 1.432 98 L HN -0.234 nan 8.230 nan 0.000 0.444 99 N N 2.127 120.833 118.700 0.009 0.000 1.960 99 N HA -0.075 4.668 4.740 0.005 0.000 0.295 99 N C -0.271 175.250 175.510 0.018 0.000 1.364 99 N CA 0.951 54.011 53.050 0.016 0.000 0.887 99 N CB -0.136 38.360 38.487 0.015 0.000 1.226 99 N HN 0.560 nan 8.380 nan 0.000 0.492 100 L N 0.855 122.100 121.223 0.037 0.000 2.439 100 L HA 0.126 4.469 4.340 0.005 0.000 0.269 100 L C 1.043 177.965 176.870 0.086 0.000 1.179 100 L CA -0.564 54.313 54.840 0.061 0.000 0.828 100 L CB 0.407 42.551 42.059 0.143 0.000 1.106 100 L HN 0.540 nan 8.230 nan 0.000 0.467 101 S N 0.389 116.149 115.700 0.100 0.000 2.576 101 S HA 0.086 4.559 4.470 0.005 0.000 0.276 101 S C 1.029 175.716 174.600 0.146 0.000 1.339 101 S CA -0.486 57.779 58.200 0.108 0.000 1.039 101 S CB 1.306 64.566 63.200 0.100 0.000 0.902 101 S HN 0.666 nan 8.310 nan 0.000 0.516 102 T N 1.784 116.395 114.554 0.094 0.000 2.684 102 T HA -0.140 4.213 4.350 0.005 0.000 0.267 102 T C 1.683 176.432 174.700 0.081 0.000 1.036 102 T CA 1.835 63.979 62.100 0.073 0.000 1.148 102 T CB -0.618 68.278 68.868 0.046 0.000 0.863 102 T HN 0.845 nan 8.240 nan 0.000 0.436 103 E N 0.909 121.165 120.200 0.093 0.000 2.130 103 E HA -0.144 4.209 4.350 0.005 0.000 0.196 103 E C 1.724 178.401 176.600 0.129 0.000 0.998 103 E CA 1.251 57.707 56.400 0.092 0.000 0.806 103 E CB -0.653 29.101 29.700 0.090 0.000 0.738 103 E HN 0.610 nan 8.360 nan 0.000 0.459 104 F N -0.026 119.939 119.950 0.025 0.000 2.113 104 F HA -0.053 4.477 4.527 0.005 0.000 0.297 104 F C 2.108 177.926 175.800 0.030 0.000 1.103 104 F CA 1.399 59.416 58.000 0.028 0.000 1.248 104 F CB -0.133 38.881 39.000 0.024 0.000 0.999 104 F HN 0.020 nan 8.300 nan 0.000 0.475 105 I N 0.070 120.610 120.570 -0.050 0.000 2.226 105 I HA -0.332 3.842 4.170 0.005 0.000 0.245 105 I C 2.732 178.770 176.117 -0.132 0.000 1.100 105 I CA 1.645 62.862 61.300 -0.138 0.000 1.374 105 I CB -0.541 37.459 38.000 -0.001 0.000 1.057 105 I HN 0.344 nan 8.210 nan 0.000 0.413 106 S N -0.939 114.725 115.700 -0.061 0.000 2.387 106 S HA -0.167 4.306 4.470 0.005 0.000 0.226 106 S C 2.113 176.679 174.600 -0.058 0.000 1.026 106 S CA 1.482 59.655 58.200 -0.044 0.000 0.972 106 S CB -0.375 62.818 63.200 -0.012 0.000 0.814 106 S HN 0.323 nan 8.310 nan 0.000 0.477 107 S N 0.020 115.679 115.700 -0.067 0.000 2.500 107 S HA 0.010 4.484 4.470 0.005 0.000 0.239 107 S C 1.445 175.999 174.600 -0.076 0.000 0.989 107 S CA 1.449 59.620 58.200 -0.050 0.000 0.951 107 S CB -0.549 62.645 63.200 -0.010 0.000 0.759 107 S HN 0.753 nan 8.310 nan 0.000 0.523 108 T N 0.416 114.875 114.554 -0.159 0.000 2.964 108 T HA 0.182 4.535 4.350 0.005 0.000 0.249 108 T C 1.655 176.321 174.700 -0.057 0.000 1.000 108 T CA -0.258 61.772 62.100 -0.115 0.000 0.992 108 T CB 0.148 68.758 68.868 -0.430 0.000 1.087 108 T HN 0.129 nan 8.240 nan 0.000 0.489 109 K N 2.052 122.401 120.400 -0.085 0.000 2.032 109 K HA -0.135 4.188 4.320 0.005 0.000 0.218 109 K C 2.264 178.826 176.600 -0.065 0.000 1.054 109 K CA 1.677 57.926 56.287 -0.064 0.000 0.941 109 K CB -0.244 32.225 32.500 -0.053 0.000 0.720 109 K HN 0.327 nan 8.250 nan 0.000 0.449 110 R N -0.318 120.137 120.500 -0.076 0.000 2.055 110 R HA -0.049 4.294 4.340 0.005 0.000 0.226 110 R C -0.500 175.694 176.300 -0.175 0.000 1.135 110 R CA 0.980 57.021 56.100 -0.097 0.000 0.959 110 R CB -1.154 29.104 30.300 -0.070 0.000 0.854 110 R HN 0.190 nan 8.270 nan 0.000 0.431 111 P HA -0.128 nan 4.420 nan 0.000 0.218 111 P C -0.215 176.606 177.300 -0.799 0.000 1.149 111 P CA 1.367 64.128 63.100 -0.565 0.000 0.817 111 P CB 0.186 31.461 31.700 -0.708 0.000 0.785 112 Y N -1.586 118.656 120.300 -0.097 0.000 2.517 112 Y HA 0.550 5.103 4.550 0.005 0.000 0.330 112 Y C 0.453 176.288 175.900 -0.109 0.000 0.917 112 Y CA -1.338 56.696 58.100 -0.110 0.000 1.131 112 Y CB -0.416 37.965 38.460 -0.132 0.000 1.175 112 Y HN -0.171 nan 8.280 nan 0.000 0.620 113 A N 1.327 124.127 122.820 -0.032 0.000 2.567 113 A HA 0.154 4.477 4.320 0.005 0.000 0.240 113 A C 1.221 178.787 177.584 -0.030 0.000 1.053 113 A CA 0.387 52.400 52.037 -0.040 0.000 0.755 113 A CB 0.008 18.971 19.000 -0.061 0.000 0.978 113 A HN 0.816 nan 8.150 nan 0.000 0.507 114 K N 0.809 121.189 120.400 -0.033 0.000 3.572 114 K HA -0.256 4.067 4.320 0.005 0.000 0.306 114 K C 0.790 177.356 176.600 -0.057 0.000 1.286 114 K CA 2.076 58.340 56.287 -0.039 0.000 1.010 114 K CB -1.048 31.432 32.500 -0.034 0.000 1.268 114 K HN 0.882 nan 8.250 nan 0.000 0.438 115 E N 0.622 120.795 120.200 -0.045 0.000 2.427 115 E HA 0.028 4.382 4.350 0.005 0.000 0.196 115 E C 0.525 177.047 176.600 -0.131 0.000 1.028 115 E CA 0.391 56.749 56.400 -0.071 0.000 0.864 115 E CB 0.174 29.871 29.700 -0.005 0.000 0.813 115 E HN 0.279 nan 8.360 nan 0.000 0.514 116 L N 1.294 122.454 121.223 -0.104 0.000 2.362 116 L HA 0.323 4.667 4.340 0.005 0.000 0.275 116 L C -1.220 175.595 176.870 -0.091 0.000 0.998 116 L CA -0.419 54.358 54.840 -0.105 0.000 0.820 116 L CB 1.246 43.277 42.059 -0.046 0.000 1.270 116 L HN -0.094 nan 8.230 nan 0.000 0.415 117 E N 1.686 121.826 120.200 -0.099 0.000 2.375 117 E HA 0.413 4.766 4.350 0.005 0.000 0.280 117 E C -1.462 175.164 176.600 0.043 0.000 0.972 117 E CA -0.925 55.462 56.400 -0.022 0.000 0.782 117 E CB 1.612 31.305 29.700 -0.012 0.000 1.229 117 E HN 0.519 nan 8.360 nan 0.000 0.439 118 T N -0.144 114.436 114.554 0.043 0.000 2.875 118 T HA 0.640 4.993 4.350 0.005 0.000 0.284 118 T C -0.349 174.345 174.700 -0.010 0.000 0.995 118 T CA -0.387 61.735 62.100 0.037 0.000 1.060 118 T CB 1.195 70.080 68.868 0.029 0.000 0.967 118 T HN 0.338 nan 8.240 nan 0.000 0.476 119 V N 2.202 122.061 119.914 -0.092 0.000 3.130 119 V HA 0.470 4.593 4.120 0.005 0.000 0.310 119 V C -0.842 175.078 176.094 -0.289 0.000 1.158 119 V CA -0.969 61.175 62.300 -0.260 0.000 1.029 119 V CB 2.310 33.812 31.823 -0.535 0.000 1.057 119 V HN 1.011 nan 8.190 nan 0.000 0.436 120 D N 0.734 120.968 120.400 -0.276 0.000 2.518 120 D HA 0.359 5.002 4.640 0.005 0.000 0.230 120 D C 0.544 176.753 176.300 -0.152 0.000 1.138 120 D CA -0.074 53.832 54.000 -0.157 0.000 0.964 120 D CB 0.143 40.894 40.800 -0.082 0.000 1.011 120 D HN 0.367 nan 8.370 nan 0.000 0.517 121 F N 1.247 121.188 119.950 -0.015 0.000 2.163 121 F HA -0.020 4.511 4.527 0.005 0.000 0.297 121 F C 2.448 178.238 175.800 -0.017 0.000 1.094 121 F CA 0.543 58.529 58.000 -0.023 0.000 1.290 121 F CB 0.132 39.119 39.000 -0.022 0.000 1.017 121 F HN 0.210 nan 8.300 nan 0.000 0.483 122 K N 0.367 120.873 120.400 0.177 0.000 1.978 122 K HA -0.201 4.123 4.320 0.005 0.000 0.214 122 K C 1.511 178.149 176.600 0.062 0.000 1.049 122 K CA 2.182 58.529 56.287 0.100 0.000 0.939 122 K CB -0.131 32.411 32.500 0.071 0.000 0.721 122 K HN 0.135 nan 8.250 nan 0.000 0.441 123 D N 0.033 120.458 120.400 0.041 0.000 2.320 123 D HA -0.054 4.589 4.640 0.005 0.000 0.228 123 D C 0.303 176.613 176.300 0.016 0.000 0.978 123 D CA 1.028 55.041 54.000 0.023 0.000 0.905 123 D CB 0.060 40.868 40.800 0.012 0.000 1.051 123 D HN 0.265 nan 8.370 nan 0.000 0.471 124 K N 1.682 122.085 120.400 0.004 0.000 2.535 124 K HA 0.249 4.572 4.320 0.005 0.000 0.242 124 K C 0.886 177.484 176.600 -0.004 0.000 1.210 124 K CA -0.237 56.046 56.287 -0.005 0.000 1.178 124 K CB 1.167 33.655 32.500 -0.020 0.000 1.778 124 K HN -0.054 nan 8.250 nan 0.000 0.372 125 L N 1.119 122.360 121.223 0.030 0.000 2.017 125 L HA -0.149 4.194 4.340 0.005 0.000 0.208 125 L C 1.931 178.825 176.870 0.040 0.000 1.073 125 L CA 1.930 56.810 54.840 0.066 0.000 0.745 125 L CB -0.135 41.975 42.059 0.084 0.000 0.894 125 L HN 0.357 nan 8.230 nan 0.000 0.432 126 E N -0.310 119.902 120.200 0.021 0.000 2.106 126 E HA -0.223 4.130 4.350 0.005 0.000 0.192 126 E C 2.112 178.710 176.600 -0.003 0.000 0.984 126 E CA 1.047 57.454 56.400 0.011 0.000 0.806 126 E CB -0.121 29.584 29.700 0.009 0.000 0.750 126 E HN 0.533 nan 8.360 nan 0.000 0.458 127 E N 0.539 120.732 120.200 -0.013 0.000 2.031 127 E HA -0.115 4.239 4.350 0.005 0.000 0.193 127 E C 2.026 178.598 176.600 -0.048 0.000 0.994 127 E CA 1.662 58.047 56.400 -0.026 0.000 0.800 127 E CB -0.506 29.178 29.700 -0.028 0.000 0.752 127 E HN 0.089 nan 8.360 nan 0.000 0.447 128 T N 0.796 115.307 114.554 -0.071 0.000 2.565 128 T HA -0.243 4.111 4.350 0.005 0.000 0.265 128 T C 1.816 176.451 174.700 -0.108 0.000 1.082 128 T CA 2.087 64.103 62.100 -0.139 0.000 1.173 128 T CB -0.323 68.415 68.868 -0.216 0.000 0.864 128 T HN 0.167 nan 8.240 nan 0.000 0.425 129 K N 0.066 120.445 120.400 -0.035 0.000 2.113 129 K HA -0.114 4.209 4.320 0.005 0.000 0.208 129 K C 2.516 179.101 176.600 -0.025 0.000 1.047 129 K CA 1.334 57.614 56.287 -0.012 0.000 0.928 129 K CB -0.535 31.978 32.500 0.022 0.000 0.716 129 K HN 0.431 nan 8.250 nan 0.000 0.446 130 G N 0.520 109.307 108.800 -0.022 0.000 2.402 130 G HA2 -0.263 3.701 3.960 0.005 0.000 0.216 130 G HA3 -0.263 3.701 3.960 0.005 0.000 0.216 130 G C 1.297 176.184 174.900 -0.021 0.000 1.162 130 G CA 0.466 45.558 45.100 -0.014 0.000 0.777 130 G HN 0.320 nan 8.290 nan 0.000 0.539 131 Q N -0.273 119.503 119.800 -0.041 0.000 2.046 131 Q HA 0.029 4.372 4.340 0.005 0.000 0.200 131 Q C 2.656 178.632 176.000 -0.041 0.000 0.975 131 Q CA 0.968 56.748 55.803 -0.039 0.000 0.836 131 Q CB -0.184 28.521 28.738 -0.055 0.000 0.896 131 Q HN 0.504 nan 8.270 nan 0.000 0.428 132 I N 0.900 121.410 120.570 -0.100 0.000 2.127 132 I HA -0.331 3.842 4.170 0.005 0.000 0.241 132 I C 1.788 177.892 176.117 -0.021 0.000 1.075 132 I CA 1.398 62.617 61.300 -0.135 0.000 1.334 132 I CB -0.618 37.176 38.000 -0.344 0.000 1.040 132 I HN 0.313 nan 8.210 nan 0.000 0.405 133 N N 1.025 119.719 118.700 -0.010 0.000 2.037 133 N HA -0.225 4.518 4.740 0.005 0.000 0.196 133 N C 1.617 177.159 175.510 0.053 0.000 1.034 133 N CA 1.614 54.684 53.050 0.034 0.000 0.861 133 N CB -0.188 38.316 38.487 0.028 0.000 1.039 133 N HN 0.372 nan 8.380 nan 0.000 0.427 134 N N 0.340 119.062 118.700 0.036 0.000 2.188 134 N HA -0.119 4.624 4.740 0.005 0.000 0.184 134 N C 1.845 177.388 175.510 0.054 0.000 1.018 134 N CA 0.721 53.795 53.050 0.039 0.000 0.858 134 N CB -0.525 37.976 38.487 0.023 0.000 0.989 134 N HN 0.172 nan 8.380 nan 0.000 0.426 135 S N 0.998 116.734 115.700 0.059 0.000 2.359 135 S HA -0.051 4.422 4.470 0.005 0.000 0.224 135 S C 1.863 176.530 174.600 0.111 0.000 1.035 135 S CA 0.687 58.935 58.200 0.082 0.000 1.018 135 S CB -0.068 63.192 63.200 0.100 0.000 0.876 135 S HN 0.099 nan 8.310 nan 0.000 0.448 136 I N 2.004 122.654 120.570 0.134 0.000 2.353 136 I HA -0.041 4.132 4.170 0.005 0.000 0.248 136 I C 2.509 178.740 176.117 0.191 0.000 1.119 136 I CA 1.169 62.574 61.300 0.175 0.000 1.417 136 I CB -1.338 36.773 38.000 0.185 0.000 1.078 136 I HN 0.457 nan 8.210 nan 0.000 0.421 137 K N 1.160 121.648 120.400 0.148 0.000 2.032 137 K HA -0.278 4.045 4.320 0.005 0.000 0.209 137 K C 1.788 178.438 176.600 0.082 0.000 1.048 137 K CA 2.407 58.766 56.287 0.119 0.000 0.927 137 K CB -0.105 32.440 32.500 0.075 0.000 0.712 137 K HN 0.232 nan 8.250 nan 0.000 0.441 138 D N 0.056 120.499 120.400 0.072 0.000 2.091 138 D HA -0.137 4.506 4.640 0.005 0.000 0.199 138 D C 1.900 178.244 176.300 0.074 0.000 0.980 138 D CA 0.577 54.608 54.000 0.052 0.000 0.831 138 D CB -0.010 40.815 40.800 0.042 0.000 0.987 138 D HN 0.075 nan 8.370 nan 0.000 0.460 139 L N 0.216 121.498 121.223 0.098 0.000 2.357 139 L HA -0.080 4.263 4.340 0.005 0.000 0.220 139 L C 1.962 178.923 176.870 0.152 0.000 1.123 139 L CA 1.590 56.495 54.840 0.109 0.000 0.782 139 L CB -0.854 41.275 42.059 0.118 0.000 0.910 139 L HN 0.172 nan 8.230 nan 0.000 0.442 140 T N -1.840 112.831 114.554 0.195 0.000 3.145 140 T HA 0.093 4.446 4.350 0.005 0.000 0.281 140 T C 0.003 174.844 174.700 0.236 0.000 1.003 140 T CA -0.227 62.064 62.100 0.318 0.000 0.901 140 T CB -0.142 68.977 68.868 0.419 0.000 1.112 140 T HN 0.320 nan 8.240 nan 0.000 0.535 141 D N 0.793 121.246 120.400 0.088 0.000 2.800 141 D HA -0.181 4.462 4.640 0.005 0.000 0.232 141 D C 1.115 177.244 176.300 -0.286 0.000 1.137 141 D CA 1.223 55.193 54.000 -0.051 0.000 0.718 141 D CB -1.480 39.336 40.800 0.026 0.000 1.084 141 D HN 0.755 nan 8.370 nan 0.000 0.432 142 G N -1.011 107.670 108.800 -0.199 0.000 2.217 142 G HA2 -0.401 3.562 3.960 0.005 0.000 0.246 142 G HA3 -0.401 3.562 3.960 0.005 0.000 0.246 142 G C 0.747 175.472 174.900 -0.292 0.000 0.990 142 G CA 0.779 45.737 45.100 -0.236 0.000 0.627 142 G HN 0.584 nan 8.290 nan 0.000 0.522 143 H N -0.821 118.074 119.070 -0.292 0.000 2.363 143 H HA 0.265 4.824 4.556 0.005 0.000 0.301 143 H C 0.779 175.884 175.328 -0.372 0.000 1.074 143 H CA 1.062 56.815 56.048 -0.491 0.000 1.354 143 H CB 0.025 29.226 29.762 -0.934 0.000 1.397 143 H HN 0.430 nan 8.280 nan 0.000 0.516 144 F N 2.052 122.079 119.950 0.128 0.000 2.425 144 F HA 0.094 4.625 4.527 0.007 0.000 0.354 144 F C 0.745 176.587 175.800 0.069 0.000 1.162 144 F CA -1.002 57.062 58.000 0.106 0.000 1.250 144 F CB 0.779 39.858 39.000 0.132 0.000 1.579 144 F HN 0.197 nan 8.300 nan 0.000 0.589 145 E N 0.643 120.971 120.200 0.213 0.000 2.065 145 E HA -0.228 4.126 4.350 0.005 0.000 0.201 145 E C -0.100 176.567 176.600 0.112 0.000 1.016 145 E CA 1.514 57.987 56.400 0.122 0.000 0.818 145 E CB -0.158 29.598 29.700 0.093 0.000 0.749 145 E HN 0.319 nan 8.360 nan 0.000 0.453 146 N N -0.485 118.288 118.700 0.122 0.000 2.722 146 N HA 0.121 4.864 4.740 0.005 0.000 0.242 146 N C -0.251 175.305 175.510 0.076 0.000 1.398 146 N CA -0.201 52.898 53.050 0.082 0.000 0.755 146 N CB 0.990 39.512 38.487 0.059 0.000 1.268 146 N HN 0.014 nan 8.380 nan 0.000 0.522 147 I N 0.831 121.448 120.570 0.079 0.000 2.530 147 I HA -0.106 4.067 4.170 0.005 0.000 0.257 147 I C 1.333 177.460 176.117 0.017 0.000 1.179 147 I CA 1.571 62.892 61.300 0.034 0.000 1.440 147 I CB 0.287 38.303 38.000 0.026 0.000 1.087 147 I HN 0.390 nan 8.210 nan 0.000 0.440 148 L N 0.048 121.286 121.223 0.025 0.000 2.607 148 L HA 0.277 4.621 4.340 0.005 0.000 0.228 148 L C 1.446 178.324 176.870 0.014 0.000 1.123 148 L CA 0.207 55.057 54.840 0.016 0.000 0.890 148 L CB -0.397 41.671 42.059 0.015 0.000 1.103 148 L HN 0.168 nan 8.230 nan 0.000 0.468 149 A N -0.133 122.699 122.820 0.020 0.000 3.135 149 A HA 0.261 4.584 4.320 0.005 0.000 0.253 149 A C -0.123 177.469 177.584 0.014 0.000 1.638 149 A CA 0.153 52.201 52.037 0.018 0.000 1.295 149 A CB -0.463 18.552 19.000 0.026 0.000 1.106 149 A HN 0.307 nan 8.150 nan 0.000 0.648 150 D N -0.734 119.670 120.400 0.007 0.000 4.399 150 D HA -0.027 4.616 4.640 0.005 0.000 0.119 150 D C -0.263 176.034 176.300 -0.005 0.000 0.488 150 D CA -0.094 53.908 54.000 0.002 0.000 0.601 150 D CB -0.844 39.960 40.800 0.006 0.000 1.656 150 D HN 0.408 nan 8.370 nan 0.000 0.165 151 N N 0.203 118.899 118.700 -0.008 0.000 2.143 151 N HA -0.011 4.732 4.740 0.005 0.000 0.229 151 N C -0.306 175.188 175.510 -0.026 0.000 1.294 151 N CA 0.384 53.425 53.050 -0.015 0.000 0.883 151 N CB 0.907 39.390 38.487 -0.007 0.000 1.148 151 N HN 0.088 nan 8.380 nan 0.000 0.511 152 S N 0.059 115.745 115.700 -0.024 0.000 3.315 152 S HA -0.174 4.299 4.470 0.005 0.000 0.294 152 S C 0.123 174.693 174.600 -0.050 0.000 0.856 152 S CA -0.072 58.109 58.200 -0.031 0.000 1.370 152 S CB -2.053 61.129 63.200 -0.030 0.000 1.080 152 S HN 0.069 nan 8.310 nan 0.000 0.483 153 V N 4.495 124.377 119.914 -0.053 0.000 2.408 153 V HA 0.393 4.517 4.120 0.005 0.000 0.267 153 V C 0.781 176.829 176.094 -0.078 0.000 1.047 153 V CA -0.173 62.066 62.300 -0.102 0.000 0.937 153 V CB 0.392 32.160 31.823 -0.092 0.000 0.999 153 V HN 0.988 nan 8.190 nan 0.000 0.472 154 N N 3.175 121.811 118.700 -0.107 0.000 2.563 154 N HA 0.329 5.072 4.740 0.005 0.000 0.288 154 N C 0.519 176.000 175.510 -0.050 0.000 1.246 154 N CA -0.802 52.214 53.050 -0.058 0.000 0.946 154 N CB 0.528 38.984 38.487 -0.051 0.000 1.213 154 N HN 0.535 nan 8.380 nan 0.000 0.578 155 D N -1.443 118.959 120.400 0.002 0.000 2.363 155 D HA -0.094 4.549 4.640 0.005 0.000 0.226 155 D C 0.256 176.569 176.300 0.021 0.000 1.020 155 D CA 0.583 54.610 54.000 0.044 0.000 0.892 155 D CB -0.136 40.693 40.800 0.048 0.000 0.900 155 D HN 0.546 nan 8.370 nan 0.000 0.531 156 Q N 0.207 119.991 119.800 -0.027 0.000 2.319 156 Q HA 0.108 4.451 4.340 0.005 0.000 0.202 156 Q C 0.159 176.111 176.000 -0.079 0.000 0.896 156 Q CA 0.122 55.906 55.803 -0.032 0.000 0.942 156 Q CB 0.516 29.237 28.738 -0.028 0.000 1.083 156 Q HN 0.072 nan 8.270 nan 0.000 0.510 157 T N 1.696 116.141 114.554 -0.182 0.000 2.866 157 T HA -0.014 4.340 4.350 0.005 0.000 0.293 157 T C 0.863 175.427 174.700 -0.226 0.000 1.005 157 T CA 0.314 62.193 62.100 -0.367 0.000 1.162 157 T CB 0.588 68.873 68.868 -0.972 0.000 0.968 157 T HN 0.114 nan 8.240 nan 0.000 0.530 158 K N 2.519 122.827 120.400 -0.154 0.000 2.273 158 K HA 0.316 4.639 4.320 0.005 0.000 0.206 158 K C 0.619 177.199 176.600 -0.034 0.000 1.072 158 K CA 0.621 56.876 56.287 -0.053 0.000 0.953 158 K CB 0.577 33.033 32.500 -0.072 0.000 1.043 158 K HN 0.487 nan 8.250 nan 0.000 0.477 159 I N 2.063 122.571 120.570 -0.103 0.000 2.466 159 I HA 0.243 4.416 4.170 0.005 0.000 0.289 159 I C -1.356 174.740 176.117 -0.036 0.000 1.026 159 I CA -1.040 60.221 61.300 -0.065 0.000 1.078 159 I CB 2.252 40.122 38.000 -0.217 0.000 1.249 159 I HN -0.076 nan 8.210 nan 0.000 0.429 160 L N 8.158 129.436 121.223 0.092 0.000 2.333 160 L HA 0.647 4.990 4.340 0.005 0.000 0.280 160 L C -1.206 175.787 176.870 0.204 0.000 1.004 160 L CA -0.399 54.511 54.840 0.116 0.000 0.820 160 L CB 1.815 43.949 42.059 0.126 0.000 1.247 160 L HN 0.300 nan 8.230 nan 0.000 0.416 161 V N 5.922 125.922 119.914 0.143 0.000 2.370 161 V HA 0.519 4.642 4.120 0.005 0.000 0.283 161 V C -0.406 175.783 176.094 0.158 0.000 1.023 161 V CA -0.512 61.865 62.300 0.129 0.000 0.857 161 V CB 1.602 33.484 31.823 0.099 0.000 0.985 161 V HN 0.631 nan 8.190 nan 0.000 0.443 162 V N 5.672 125.691 119.914 0.175 0.000 2.495 162 V HA 0.607 4.731 4.120 0.005 0.000 0.298 162 V C -0.409 175.728 176.094 0.072 0.000 1.031 162 V CA -0.382 62.005 62.300 0.144 0.000 0.871 162 V CB 1.851 33.800 31.823 0.209 0.000 0.988 162 V HN 0.962 nan 8.190 nan 0.000 0.432 163 N N 5.215 123.921 118.700 0.011 0.000 2.443 163 N HA 0.761 5.504 4.740 0.005 0.000 0.269 163 N C -0.811 174.582 175.510 -0.195 0.000 0.985 163 N CA -0.361 52.636 53.050 -0.089 0.000 0.921 163 N CB 1.910 40.297 38.487 -0.167 0.000 1.195 163 N HN 0.973 nan 8.380 nan 0.000 0.492 164 A N 1.888 124.653 122.820 -0.092 0.000 2.304 164 A HA 0.840 5.164 4.320 0.005 0.000 0.314 164 A C -0.833 176.864 177.584 0.187 0.000 1.187 164 A CA -0.536 51.452 52.037 -0.082 0.000 0.810 164 A CB 0.919 19.939 19.000 0.035 0.000 1.183 164 A HN 0.638 nan 8.150 nan 0.000 0.487 165 A N 1.970 124.991 122.820 0.335 0.000 2.449 165 A HA 0.904 5.227 4.320 0.005 0.000 0.302 165 A C -1.055 176.932 177.584 0.673 0.000 1.048 165 A CA -0.518 51.770 52.037 0.420 0.000 0.708 165 A CB 1.121 20.303 19.000 0.303 0.000 1.274 165 A HN 1.997 nan 8.150 nan 0.000 0.410 166 Y N -0.684 119.888 120.300 0.452 0.000 2.609 166 Y HA 0.834 5.386 4.550 0.004 0.000 0.336 166 Y C -1.967 174.093 175.900 0.266 0.000 1.129 166 Y CA -2.481 55.764 58.100 0.242 0.000 1.040 166 Y CB 1.226 39.668 38.460 -0.030 0.000 1.310 166 Y HN 0.963 nan 8.280 nan 0.000 0.460 167 F N 2.224 122.212 119.950 0.063 0.000 2.651 167 F HA 0.623 5.153 4.527 0.005 0.000 0.329 167 F C -2.093 173.601 175.800 -0.178 0.000 1.186 167 F CA -1.544 56.387 58.000 -0.116 0.000 1.046 167 F CB 1.796 40.570 39.000 -0.376 0.000 1.296 167 F HN 0.489 nan 8.300 nan 0.000 0.497 168 V N 5.953 125.563 119.914 -0.507 0.000 2.240 168 V HA 0.445 4.568 4.120 0.005 0.000 0.265 168 V C 0.910 176.346 176.094 -1.096 0.000 1.073 168 V CA -0.514 61.395 62.300 -0.650 0.000 0.857 168 V CB 0.587 32.229 31.823 -0.301 0.000 1.114 168 V HN 1.000 nan 8.190 nan 0.000 0.469 169 G N 3.536 111.413 108.800 -1.539 0.000 2.224 169 G HA2 0.136 4.100 3.960 0.005 0.000 0.239 169 G HA3 0.136 4.100 3.960 0.005 0.000 0.239 169 G C -0.107 174.313 174.900 -0.799 0.000 1.240 169 G CA -0.016 44.162 45.100 -1.537 0.000 0.896 169 G HN 0.621 nan 8.290 nan 0.000 0.496 170 K N 2.031 122.118 120.400 -0.522 0.000 2.483 170 K HA 0.190 4.513 4.320 0.005 0.000 0.256 170 K C -0.555 176.052 176.600 0.012 0.000 0.961 170 K CA -0.583 55.569 56.287 -0.224 0.000 0.873 170 K CB 1.203 33.645 32.500 -0.098 0.000 1.107 170 K HN 0.608 nan 8.250 nan 0.000 0.432 171 W N 3.722 125.103 121.300 0.135 0.000 2.137 171 W HA 0.031 4.694 4.660 0.005 0.000 0.344 171 W C 1.767 178.314 176.519 0.046 0.000 1.286 171 W CA -0.356 57.002 57.345 0.021 0.000 1.240 171 W CB 0.388 29.818 29.460 -0.049 0.000 1.141 171 W HN 0.535 nan 8.180 nan 0.000 0.579 172 M N 1.100 120.892 119.600 0.321 0.000 2.175 172 M HA -0.074 4.409 4.480 0.005 0.000 0.264 172 M C 0.019 176.374 176.300 0.092 0.000 1.063 172 M CA 1.841 57.248 55.300 0.179 0.000 1.119 172 M CB -0.018 32.660 32.600 0.132 0.000 1.377 172 M HN 0.251 nan 8.290 nan 0.000 0.415 173 K N 2.314 122.748 120.400 0.057 0.000 2.449 173 K HA 0.221 4.544 4.320 0.005 0.000 0.257 173 K C -0.819 175.693 176.600 -0.147 0.000 0.989 173 K CA -0.501 55.733 56.287 -0.088 0.000 0.916 173 K CB 1.444 33.812 32.500 -0.220 0.000 1.136 173 K HN 0.190 nan 8.250 nan 0.000 0.439 174 K N 1.811 122.184 120.400 -0.045 0.000 2.319 174 K HA 0.136 4.459 4.320 0.005 0.000 0.265 174 K C -0.869 175.622 176.600 -0.182 0.000 1.000 174 K CA 0.003 56.307 56.287 0.027 0.000 0.943 174 K CB 0.356 32.916 32.500 0.099 0.000 0.950 174 K HN 0.147 nan 8.250 nan 0.000 0.485 175 F N 2.151 122.113 119.950 0.020 0.000 2.404 175 F HA 0.248 4.778 4.527 0.004 0.000 0.345 175 F C -1.735 174.070 175.800 0.008 0.000 1.110 175 F CA -2.448 55.538 58.000 -0.024 0.000 1.130 175 F CB 0.961 39.932 39.000 -0.049 0.000 1.129 175 F HN 0.463 nan 8.300 nan 0.000 0.500 176 P HA 0.021 nan 4.420 nan 0.000 0.265 176 P C 0.262 177.621 177.300 0.099 0.000 1.222 176 P CA 0.173 63.328 63.100 0.090 0.000 0.767 176 P CB 0.760 32.491 31.700 0.052 0.000 0.801 177 E N 2.136 122.385 120.200 0.081 0.000 2.130 177 E HA -0.189 4.164 4.350 0.005 0.000 0.196 177 E C 1.756 178.383 176.600 0.045 0.000 0.998 177 E CA 2.031 58.468 56.400 0.063 0.000 0.806 177 E CB -0.255 29.474 29.700 0.048 0.000 0.738 177 E HN 0.587 nan 8.360 nan 0.000 0.459 178 S N 0.607 116.331 115.700 0.040 0.000 2.474 178 S HA -0.128 4.345 4.470 0.005 0.000 0.235 178 S C 1.696 176.313 174.600 0.030 0.000 0.997 178 S CA 0.961 59.178 58.200 0.029 0.000 0.949 178 S CB 0.073 63.288 63.200 0.024 0.000 0.766 178 S HN 0.062 nan 8.310 nan 0.000 0.517 179 E N 1.235 121.459 120.200 0.040 0.000 2.472 179 E HA 0.213 4.566 4.350 0.005 0.000 0.196 179 E C -0.193 176.426 176.600 0.032 0.000 1.033 179 E CA 0.059 56.482 56.400 0.039 0.000 0.886 179 E CB 0.127 29.857 29.700 0.051 0.000 0.944 179 E HN 0.429 nan 8.360 nan 0.000 0.492 180 T N 1.907 116.478 114.554 0.027 0.000 2.870 180 T HA 0.296 4.650 4.350 0.005 0.000 0.300 180 T C -0.244 174.462 174.700 0.010 0.000 0.989 180 T CA 0.035 62.138 62.100 0.005 0.000 1.139 180 T CB 0.447 69.314 68.868 -0.001 0.000 0.920 180 T HN 0.039 nan 8.240 nan 0.000 0.537 181 K N 1.381 121.786 120.400 0.008 0.000 2.556 181 K HA 0.499 4.823 4.320 0.005 0.000 0.274 181 K C -1.013 175.601 176.600 0.024 0.000 0.966 181 K CA -1.020 55.277 56.287 0.017 0.000 0.865 181 K CB 1.355 33.866 32.500 0.018 0.000 1.444 181 K HN 0.354 nan 8.250 nan 0.000 0.433 182 E N 1.105 121.323 120.200 0.030 0.000 2.324 182 E HA 0.226 4.579 4.350 0.005 0.000 0.271 182 E C -0.995 175.634 176.600 0.050 0.000 1.028 182 E CA -0.337 56.088 56.400 0.042 0.000 0.890 182 E CB 0.535 30.259 29.700 0.039 0.000 1.004 182 E HN 0.558 nan 8.360 nan 0.000 0.431 183 C N 5.336 124.678 119.300 0.070 0.000 2.994 183 C HA 0.485 4.948 4.460 0.005 0.000 0.305 183 C C -2.540 172.518 174.990 0.113 0.000 1.251 183 C CA -1.402 57.663 59.018 0.078 0.000 1.478 183 C CB 1.972 29.755 27.740 0.072 0.000 1.922 183 C HN 0.652 nan 8.230 nan 0.000 0.472 184 P HA 0.178 nan 4.420 nan 0.000 0.276 184 P C -1.042 176.367 177.300 0.181 0.000 1.243 184 P CA 0.161 63.336 63.100 0.125 0.000 0.768 184 P CB 0.279 32.024 31.700 0.074 0.000 0.856 185 F N 4.788 124.795 119.950 0.095 0.000 2.411 185 F HA 0.318 4.849 4.527 0.005 0.000 0.355 185 F C 0.787 176.654 175.800 0.113 0.000 1.117 185 F CA -0.769 57.312 58.000 0.134 0.000 1.139 185 F CB 0.885 39.991 39.000 0.177 0.000 1.120 185 F HN 0.155 nan 8.300 nan 0.000 0.493 186 R N 7.099 127.420 120.500 -0.297 0.000 2.288 186 R HA 0.185 4.529 4.340 0.005 0.000 0.330 186 R C 0.952 177.175 176.300 -0.128 0.000 1.069 186 R CA -0.089 55.914 56.100 -0.161 0.000 0.941 186 R CB 0.368 30.570 30.300 -0.165 0.000 0.998 186 R HN 0.844 nan 8.270 nan 0.000 0.452 187 L N 2.197 123.482 121.223 0.103 0.000 2.217 187 L HA -0.055 4.288 4.340 0.005 0.000 0.211 187 L C 0.294 177.217 176.870 0.089 0.000 1.107 187 L CA 0.910 55.856 54.840 0.177 0.000 0.783 187 L CB -0.495 41.653 42.059 0.149 0.000 0.919 187 L HN 0.783 nan 8.230 nan 0.000 0.442 188 N N -3.344 115.377 118.700 0.035 0.000 3.465 188 N HA 0.065 4.808 4.740 0.005 0.000 0.332 188 N C -0.183 175.317 175.510 -0.016 0.000 1.492 188 N CA -0.824 52.235 53.050 0.014 0.000 0.867 188 N CB 0.323 38.824 38.487 0.023 0.000 1.899 188 N HN -0.348 nan 8.380 nan 0.000 0.502 189 K N -1.000 119.389 120.400 -0.018 0.000 2.360 189 K HA -0.038 4.285 4.320 0.005 0.000 0.201 189 K C 0.509 177.095 176.600 -0.024 0.000 1.046 189 K CA 2.005 58.274 56.287 -0.031 0.000 0.945 189 K CB -0.272 32.214 32.500 -0.024 0.000 0.750 189 K HN 0.747 nan 8.250 nan 0.000 0.464 190 T N -3.226 111.322 114.554 -0.010 0.000 3.057 190 T HA 0.093 4.447 4.350 0.005 0.000 0.254 190 T C 0.391 175.093 174.700 0.004 0.000 0.965 190 T CA -0.459 61.638 62.100 -0.005 0.000 0.978 190 T CB 0.322 69.189 68.868 -0.001 0.000 1.169 190 T HN -0.186 nan 8.240 nan 0.000 0.489 191 D N 1.504 121.912 120.400 0.013 0.000 2.277 191 D HA 0.697 5.341 4.640 0.005 0.000 0.250 191 D C -0.638 175.689 176.300 0.045 0.000 1.032 191 D CA 0.101 54.117 54.000 0.028 0.000 0.947 191 D CB 1.866 42.686 40.800 0.033 0.000 1.159 191 D HN 0.127 nan 8.370 nan 0.000 0.460 192 T N 0.764 115.354 114.554 0.060 0.000 2.894 192 T HA 0.481 4.834 4.350 0.005 0.000 0.309 192 T C -1.026 173.737 174.700 0.104 0.000 1.208 192 T CA -0.689 61.464 62.100 0.087 0.000 1.016 192 T CB 2.261 71.165 68.868 0.061 0.000 1.192 192 T HN 0.200 nan 8.240 nan 0.000 0.491 193 K N 1.965 122.458 120.400 0.154 0.000 2.542 193 K HA 0.514 4.837 4.320 0.005 0.000 0.259 193 K C -3.036 173.658 176.600 0.157 0.000 0.932 193 K CA -2.104 54.261 56.287 0.130 0.000 0.820 193 K CB 2.287 34.852 32.500 0.108 0.000 1.345 193 K HN 0.241 nan 8.250 nan 0.000 0.432 194 P HA 0.147 nan 4.420 nan 0.000 0.275 194 P C -1.082 176.291 177.300 0.121 0.000 1.227 194 P CA -0.501 62.665 63.100 0.110 0.000 0.781 194 P CB 0.878 32.622 31.700 0.073 0.000 0.906 195 V N 0.902 120.903 119.914 0.144 0.000 3.078 195 V HA 0.424 4.547 4.120 0.005 0.000 0.311 195 V C -0.339 175.814 176.094 0.100 0.000 1.138 195 V CA -0.999 61.386 62.300 0.140 0.000 1.007 195 V CB 2.070 34.022 31.823 0.214 0.000 1.045 195 V HN 0.260 nan 8.190 nan 0.000 0.432 196 Q N 2.074 121.918 119.800 0.074 0.000 2.406 196 Q HA 0.435 4.778 4.340 0.005 0.000 0.242 196 Q C -0.753 175.256 176.000 0.015 0.000 1.036 196 Q CA -0.326 55.500 55.803 0.038 0.000 0.904 196 Q CB 1.310 30.062 28.738 0.024 0.000 1.244 196 Q HN 0.761 nan 8.270 nan 0.000 0.478 197 M N 3.258 122.867 119.600 0.014 0.000 2.146 197 M HA 0.249 4.732 4.480 0.005 0.000 0.352 197 M C -0.535 175.712 176.300 -0.087 0.000 1.343 197 M CA 0.392 55.678 55.300 -0.023 0.000 1.115 197 M CB 0.492 33.100 32.600 0.014 0.000 1.657 197 M HN 0.471 nan 8.290 nan 0.000 0.471 198 M N 4.133 123.605 119.600 -0.213 0.000 2.274 198 M HA 0.342 4.825 4.480 0.005 0.000 0.344 198 M C -0.681 175.489 176.300 -0.217 0.000 1.161 198 M CA 0.066 55.175 55.300 -0.318 0.000 1.126 198 M CB 0.879 33.009 32.600 -0.783 0.000 1.522 198 M HN 0.623 nan 8.290 nan 0.000 0.461 199 N N 3.331 122.049 118.700 0.030 0.000 2.397 199 N HA 0.698 5.441 4.740 0.005 0.000 0.291 199 N C -1.236 174.419 175.510 0.242 0.000 1.065 199 N CA -0.684 52.445 53.050 0.131 0.000 0.884 199 N CB 1.968 40.487 38.487 0.052 0.000 1.551 199 N HN 0.663 nan 8.380 nan 0.000 0.487 200 M N -1.060 118.665 119.600 0.207 0.000 2.813 200 M HA 0.578 5.061 4.480 0.005 0.000 0.270 200 M C -1.835 174.481 176.300 0.025 0.000 1.267 200 M CA -0.738 54.602 55.300 0.067 0.000 0.822 200 M CB 2.634 35.186 32.600 -0.079 0.000 1.671 200 M HN 0.267 nan 8.290 nan 0.000 0.468 201 E N 0.874 121.065 120.200 -0.015 0.000 2.255 201 E HA 0.753 5.106 4.350 0.005 0.000 0.256 201 E C -1.954 174.609 176.600 -0.062 0.000 0.887 201 E CA -0.423 55.966 56.400 -0.018 0.000 0.782 201 E CB 2.012 31.696 29.700 -0.027 0.000 1.214 201 E HN 0.860 nan 8.360 nan 0.000 0.417 202 A N 2.802 125.589 122.820 -0.054 0.000 2.568 202 A HA 0.593 4.916 4.320 0.005 0.000 0.291 202 A C -0.814 176.577 177.584 -0.321 0.000 1.159 202 A CA -0.633 51.262 52.037 -0.237 0.000 0.679 202 A CB 1.971 20.726 19.000 -0.409 0.000 1.285 202 A HN 0.388 nan 8.150 nan 0.000 0.428 203 T N 0.803 115.036 114.554 -0.534 0.000 2.771 203 T HA 0.635 4.988 4.350 0.005 0.000 0.291 203 T C -1.511 172.742 174.700 -0.746 0.000 0.954 203 T CA 0.537 62.379 62.100 -0.430 0.000 1.045 203 T CB -0.740 67.955 68.868 -0.289 0.000 0.917 203 T HN 0.309 nan 8.240 nan 0.000 0.484 204 F N 1.534 121.418 119.950 -0.110 0.000 2.591 204 F HA 0.368 4.898 4.527 0.005 0.000 0.309 204 F C 0.259 176.024 175.800 -0.059 0.000 1.098 204 F CA -1.136 56.799 58.000 -0.108 0.000 0.937 204 F CB 0.989 39.900 39.000 -0.148 0.000 1.250 204 F HN 0.379 nan 8.300 nan 0.000 0.447 205 C N 3.959 123.349 119.300 0.149 0.000 2.648 205 C HA 0.467 4.930 4.460 0.005 0.000 0.406 205 C C 0.283 175.352 174.990 0.132 0.000 1.406 205 C CA -0.123 58.968 59.018 0.121 0.000 1.610 205 C CB -1.407 26.401 27.740 0.113 0.000 2.451 205 C HN 0.744 nan 8.230 nan 0.000 0.608 206 M N 3.878 123.553 119.600 0.125 0.000 2.484 206 M HA 0.689 5.172 4.480 0.005 0.000 0.289 206 M C -0.333 176.041 176.300 0.123 0.000 1.206 206 M CA -0.047 55.321 55.300 0.113 0.000 0.892 206 M CB 2.149 34.801 32.600 0.087 0.000 1.712 206 M HN 0.700 nan 8.290 nan 0.000 0.462 207 G N 2.070 110.937 108.800 0.111 0.000 2.660 207 G HA2 0.594 4.557 3.960 0.005 0.000 0.294 207 G HA3 0.594 4.557 3.960 0.005 0.000 0.294 207 G C -2.220 172.720 174.900 0.066 0.000 1.369 207 G CA -0.808 44.350 45.100 0.096 0.000 0.912 207 G HN 0.871 nan 8.290 nan 0.000 0.479 208 N N 0.928 119.654 118.700 0.043 0.000 2.500 208 N HA 0.220 4.963 4.740 0.005 0.000 0.291 208 N C -0.863 174.632 175.510 -0.025 0.000 1.092 208 N CA -0.748 52.306 53.050 0.006 0.000 0.890 208 N CB 2.273 40.768 38.487 0.014 0.000 1.466 208 N HN 0.251 nan 8.380 nan 0.000 0.507 209 I N 2.534 123.054 120.570 -0.083 0.000 2.436 209 I HA -0.016 4.157 4.170 0.005 0.000 0.289 209 I C 1.564 177.616 176.117 -0.108 0.000 1.083 209 I CA -0.197 61.030 61.300 -0.121 0.000 1.372 209 I CB 0.283 38.110 38.000 -0.289 0.000 1.408 209 I HN 0.672 nan 8.210 nan 0.000 0.516 210 D N 4.794 125.157 120.400 -0.061 0.000 2.104 210 D HA -0.210 4.433 4.640 0.005 0.000 0.194 210 D C 1.622 177.889 176.300 -0.056 0.000 0.994 210 D CA 1.688 55.661 54.000 -0.045 0.000 0.830 210 D CB -0.112 40.674 40.800 -0.023 0.000 0.959 210 D HN 0.591 nan 8.370 nan 0.000 0.452 211 S N 1.308 116.972 115.700 -0.059 0.000 2.345 211 S HA -0.140 4.334 4.470 0.005 0.000 0.220 211 S C 2.213 176.763 174.600 -0.084 0.000 1.031 211 S CA 0.567 58.738 58.200 -0.047 0.000 0.996 211 S CB -0.639 62.553 63.200 -0.013 0.000 0.882 211 S HN 0.118 nan 8.310 nan 0.000 0.445 212 I N 2.625 123.085 120.570 -0.183 0.000 2.676 212 I HA 0.053 4.226 4.170 0.005 0.000 0.259 212 I C 1.270 177.279 176.117 -0.179 0.000 1.194 212 I CA 0.378 61.521 61.300 -0.261 0.000 1.473 212 I CB -0.991 36.612 38.000 -0.661 0.000 1.096 212 I HN 0.496 nan 8.210 nan 0.000 0.443 213 N N -0.384 118.232 118.700 -0.140 0.000 2.754 213 N HA -0.206 4.537 4.740 0.005 0.000 0.248 213 N C -0.483 174.982 175.510 -0.076 0.000 1.093 213 N CA 0.079 53.081 53.050 -0.080 0.000 0.699 213 N CB -1.086 37.374 38.487 -0.043 0.000 1.016 213 N HN 0.334 nan 8.380 nan 0.000 0.552 214 C N 0.812 120.032 119.300 -0.133 0.000 2.411 214 C HA 0.476 4.939 4.460 0.005 0.000 0.330 214 C C 0.128 175.079 174.990 -0.065 0.000 1.224 214 C CA -0.567 58.387 59.018 -0.106 0.000 1.770 214 C CB 1.415 29.027 27.740 -0.213 0.000 2.297 214 C HN 0.178 nan 8.230 nan 0.000 0.507 215 K N 3.745 124.137 120.400 -0.014 0.000 2.185 215 K HA 0.688 5.011 4.320 0.005 0.000 0.269 215 K C -1.257 175.357 176.600 0.023 0.000 0.987 215 K CA -0.121 56.168 56.287 0.003 0.000 0.865 215 K CB 1.268 33.770 32.500 0.004 0.000 1.090 215 K HN 0.509 nan 8.250 nan 0.000 0.450 216 I N 3.941 124.542 120.570 0.051 0.000 2.465 216 I HA 0.454 4.627 4.170 0.005 0.000 0.291 216 I C -0.494 175.680 176.117 0.095 0.000 1.014 216 I CA -0.617 60.748 61.300 0.109 0.000 1.093 216 I CB 1.584 39.690 38.000 0.176 0.000 1.267 216 I HN 0.505 nan 8.210 nan 0.000 0.431 217 I N 4.568 125.176 120.570 0.063 0.000 2.689 217 I HA 0.403 4.577 4.170 0.005 0.000 0.299 217 I C -0.836 175.232 176.117 -0.083 0.000 1.059 217 I CA -0.483 60.801 61.300 -0.028 0.000 1.055 217 I CB 2.315 40.214 38.000 -0.169 0.000 1.243 217 I HN 0.663 nan 8.210 nan 0.000 0.425 218 E N 7.407 127.514 120.200 -0.155 0.000 2.133 218 E HA 0.422 4.776 4.350 0.005 0.000 0.274 218 E C -1.697 174.708 176.600 -0.324 0.000 0.930 218 E CA -0.619 55.521 56.400 -0.432 0.000 0.770 218 E CB 1.216 30.721 29.700 -0.326 0.000 1.104 218 E HN 0.523 nan 8.360 nan 0.000 0.403 219 L N 7.047 128.031 121.223 -0.399 0.000 2.337 219 L HA 0.401 4.744 4.340 0.005 0.000 0.269 219 L C -2.334 174.443 176.870 -0.156 0.000 1.018 219 L CA -2.230 52.387 54.840 -0.371 0.000 0.876 219 L CB 1.237 42.909 42.059 -0.645 0.000 1.236 219 L HN 0.357 nan 8.230 nan 0.000 0.436 220 P HA 0.138 nan 4.420 nan 0.000 0.271 220 P C -0.563 176.824 177.300 0.146 0.000 1.216 220 P CA 0.094 63.250 63.100 0.095 0.000 0.771 220 P CB 0.456 32.226 31.700 0.117 0.000 0.864 221 F N 0.081 120.232 119.950 0.336 0.000 2.368 221 F HA 0.239 4.769 4.527 0.004 0.000 0.315 221 F C 1.630 177.600 175.800 0.284 0.000 1.145 221 F CA -0.361 57.797 58.000 0.264 0.000 1.095 221 F CB 0.233 39.300 39.000 0.112 0.000 1.286 221 F HN 0.259 nan 8.300 nan 0.000 0.530 222 Q N 1.189 121.266 119.800 0.462 0.000 2.308 222 Q HA -0.097 4.246 4.340 0.005 0.000 0.313 222 Q C -0.003 176.251 176.000 0.424 0.000 1.075 222 Q CA 0.509 56.551 55.803 0.399 0.000 0.995 222 Q CB -0.069 28.899 28.738 0.384 0.000 1.107 222 Q HN 0.674 nan 8.270 nan 0.000 0.380 223 N N 2.919 121.729 118.700 0.183 0.000 2.828 223 N HA -0.238 4.505 4.740 0.005 0.000 0.248 223 N C -0.919 174.470 175.510 -0.201 0.000 1.044 223 N CA 1.547 54.576 53.050 -0.035 0.000 0.851 223 N CB -0.752 37.677 38.487 -0.097 0.000 1.136 223 N HN 0.845 nan 8.380 nan 0.000 0.572 224 K N -2.230 118.191 120.400 0.035 0.000 3.209 224 K HA -0.282 4.041 4.320 0.005 0.000 0.289 224 K C 0.398 177.033 176.600 0.059 0.000 1.191 224 K CA 1.208 57.530 56.287 0.059 0.000 0.851 224 K CB -1.241 31.258 32.500 -0.002 0.000 1.242 224 K HN 0.536 nan 8.250 nan 0.000 0.480 225 H N -0.264 118.983 119.070 0.295 0.000 2.395 225 H HA 0.072 4.631 4.556 0.005 0.000 0.299 225 H C 0.992 176.502 175.328 0.305 0.000 1.070 225 H CA 1.034 57.225 56.048 0.238 0.000 1.356 225 H CB 0.213 30.059 29.762 0.140 0.000 1.401 225 H HN 0.191 nan 8.280 nan 0.000 0.524 226 L N 0.097 121.670 121.223 0.583 0.000 2.370 226 L HA 0.393 4.736 4.340 0.005 0.000 0.266 226 L C -0.304 176.946 176.870 0.632 0.000 1.002 226 L CA -0.507 54.637 54.840 0.507 0.000 0.818 226 L CB 2.591 44.852 42.059 0.337 0.000 1.325 226 L HN -0.164 nan 8.230 nan 0.000 0.418 227 S N 2.413 118.420 115.700 0.511 0.000 2.521 227 S HA 0.561 5.034 4.470 0.005 0.000 0.295 227 S C -0.674 174.137 174.600 0.351 0.000 1.098 227 S CA -0.567 57.824 58.200 0.318 0.000 0.999 227 S CB 1.992 65.204 63.200 0.020 0.000 1.034 227 S HN 0.590 nan 8.310 nan 0.000 0.483 228 M N 3.903 123.657 119.600 0.256 0.000 2.180 228 M HA 0.511 4.994 4.480 0.005 0.000 0.358 228 M C -1.865 174.358 176.300 -0.128 0.000 1.233 228 M CA -0.146 55.324 55.300 0.284 0.000 1.114 228 M CB 0.142 32.996 32.600 0.423 0.000 1.594 228 M HN 0.544 nan 8.290 nan 0.000 0.467 229 F N 6.019 126.111 119.950 0.237 0.000 2.402 229 F HA 0.495 5.026 4.527 0.006 0.000 0.355 229 F C -0.337 175.576 175.800 0.189 0.000 1.123 229 F CA -0.478 57.616 58.000 0.157 0.000 1.021 229 F CB 0.993 40.064 39.000 0.118 0.000 1.160 229 F HN 0.413 nan 8.300 nan 0.000 0.451 230 I N 5.002 125.709 120.570 0.229 0.000 2.336 230 I HA 0.305 4.478 4.170 0.005 0.000 0.292 230 I C -0.773 175.449 176.117 0.175 0.000 0.991 230 I CA -0.682 60.726 61.300 0.180 0.000 1.227 230 I CB 1.656 39.588 38.000 -0.114 0.000 1.366 230 I HN 0.426 nan 8.210 nan 0.000 0.466 231 L N 7.481 128.856 121.223 0.254 0.000 2.313 231 L HA 0.375 4.718 4.340 0.005 0.000 0.273 231 L C -0.776 176.209 176.870 0.192 0.000 1.028 231 L CA -0.394 54.572 54.840 0.210 0.000 0.871 231 L CB 1.255 43.467 42.059 0.255 0.000 1.242 231 L HN 0.415 nan 8.230 nan 0.000 0.434 232 L N 6.786 128.063 121.223 0.090 0.000 2.280 232 L HA 0.640 4.983 4.340 0.005 0.000 0.287 232 L C -2.382 174.530 176.870 0.071 0.000 1.023 232 L CA -1.827 53.039 54.840 0.043 0.000 0.819 232 L CB 1.215 43.227 42.059 -0.078 0.000 1.212 232 L HN 0.193 nan 8.230 nan 0.000 0.420 233 P HA 0.133 nan 4.420 nan 0.000 0.268 233 P C -0.115 177.331 177.300 0.244 0.000 1.205 233 P CA -0.146 63.051 63.100 0.161 0.000 0.771 233 P CB 0.575 32.392 31.700 0.195 0.000 0.858 234 K N 0.765 121.234 120.400 0.116 0.000 2.148 234 K HA -0.015 4.308 4.320 0.005 0.000 0.204 234 K C 0.130 176.754 176.600 0.039 0.000 1.050 234 K CA 1.310 57.645 56.287 0.081 0.000 0.942 234 K CB -0.055 32.460 32.500 0.025 0.000 0.724 234 K HN 0.560 nan 8.250 nan 0.000 0.446 235 D N 0.100 120.505 120.400 0.008 0.000 2.340 235 D HA 0.206 4.849 4.640 0.005 0.000 0.240 235 D C -0.547 175.656 176.300 -0.161 0.000 1.001 235 D CA -0.593 53.353 54.000 -0.090 0.000 0.888 235 D CB 2.373 43.142 40.800 -0.050 0.000 1.310 235 D HN -0.331 nan 8.370 nan 0.000 0.474 236 V N 1.509 121.261 119.914 -0.271 0.000 2.614 236 V HA 0.220 4.343 4.120 0.005 0.000 0.291 236 V C 0.491 176.534 176.094 -0.084 0.000 1.049 236 V CA 0.055 62.204 62.300 -0.252 0.000 1.038 236 V CB 0.743 32.398 31.823 -0.279 0.000 0.980 236 V HN 0.551 nan 8.190 nan 0.000 0.481 237 E N 2.059 122.248 120.200 -0.018 0.000 2.383 237 E HA 0.470 4.823 4.350 0.005 0.000 0.275 237 E C -1.679 174.935 176.600 0.022 0.000 0.918 237 E CA -1.084 55.322 56.400 0.010 0.000 0.764 237 E CB 1.747 31.468 29.700 0.035 0.000 1.252 237 E HN 0.493 nan 8.360 nan 0.000 0.449 238 D N 1.774 122.184 120.400 0.016 0.000 2.378 238 D HA -0.022 4.621 4.640 0.005 0.000 0.238 238 D C 0.669 176.987 176.300 0.029 0.000 1.180 238 D CA 0.105 54.116 54.000 0.019 0.000 0.895 238 D CB 0.761 41.567 40.800 0.011 0.000 1.192 238 D HN 0.520 nan 8.370 nan 0.000 0.438 239 E N 0.306 120.522 120.200 0.026 0.000 2.017 239 E HA -0.194 4.159 4.350 0.005 0.000 0.193 239 E C 2.065 178.677 176.600 0.021 0.000 0.997 239 E CA 1.822 58.238 56.400 0.027 0.000 0.804 239 E CB -0.252 29.457 29.700 0.015 0.000 0.757 239 E HN 0.509 nan 8.360 nan 0.000 0.448 240 S N 0.112 115.819 115.700 0.012 0.000 2.380 240 S HA -0.281 4.193 4.470 0.005 0.000 0.229 240 S C 2.103 176.714 174.600 0.017 0.000 1.043 240 S CA 1.912 60.117 58.200 0.009 0.000 1.038 240 S CB -1.123 62.079 63.200 0.004 0.000 0.872 240 S HN 0.216 nan 8.310 nan 0.000 0.456 241 T N 1.977 116.545 114.554 0.022 0.000 2.643 241 T HA 0.046 4.399 4.350 0.005 0.000 0.264 241 T C 2.100 176.826 174.700 0.043 0.000 1.045 241 T CA 1.480 63.598 62.100 0.029 0.000 1.155 241 T CB -1.307 67.577 68.868 0.026 0.000 0.863 241 T HN 0.645 nan 8.240 nan 0.000 0.420 242 G N 1.495 110.327 108.800 0.053 0.000 2.432 242 G HA2 -0.113 3.850 3.960 0.005 0.000 0.219 242 G HA3 -0.113 3.850 3.960 0.005 0.000 0.219 242 G C 1.462 176.408 174.900 0.076 0.000 1.135 242 G CA 0.282 45.428 45.100 0.076 0.000 0.767 242 G HN 0.342 nan 8.290 nan 0.000 0.550 243 L N 0.303 121.555 121.223 0.049 0.000 2.141 243 L HA 0.009 4.352 4.340 0.005 0.000 0.209 243 L C 2.768 179.657 176.870 0.033 0.000 1.094 243 L CA 1.184 56.042 54.840 0.030 0.000 0.763 243 L CB -0.624 41.435 42.059 0.001 0.000 0.908 243 L HN 0.258 nan 8.230 nan 0.000 0.437 244 E N 0.333 120.555 120.200 0.035 0.000 2.106 244 E HA -0.181 4.172 4.350 0.005 0.000 0.192 244 E C 2.102 178.737 176.600 0.059 0.000 0.984 244 E CA 0.837 57.260 56.400 0.037 0.000 0.806 244 E CB 0.158 29.876 29.700 0.031 0.000 0.750 244 E HN 0.479 nan 8.360 nan 0.000 0.458 245 K N 0.336 120.781 120.400 0.075 0.000 2.057 245 K HA -0.054 4.269 4.320 0.005 0.000 0.206 245 K C 2.303 178.987 176.600 0.140 0.000 1.050 245 K CA 0.779 57.127 56.287 0.101 0.000 0.935 245 K CB -0.144 32.415 32.500 0.098 0.000 0.715 245 K HN 0.120 nan 8.250 nan 0.000 0.439 246 I N 1.220 121.876 120.570 0.143 0.000 2.335 246 I HA -0.258 3.915 4.170 0.005 0.000 0.251 246 I C 2.466 178.664 176.117 0.134 0.000 1.129 246 I CA 1.125 62.533 61.300 0.180 0.000 1.402 246 I CB -0.089 38.014 38.000 0.172 0.000 1.069 246 I HN 0.181 nan 8.210 nan 0.000 0.424 247 E N 1.115 121.365 120.200 0.083 0.000 2.152 247 E HA -0.153 4.201 4.350 0.005 0.000 0.192 247 E C 1.973 178.617 176.600 0.073 0.000 0.983 247 E CA 1.394 57.828 56.400 0.057 0.000 0.818 247 E CB 0.196 29.912 29.700 0.027 0.000 0.758 247 E HN 0.270 nan 8.360 nan 0.000 0.467 248 K N -0.590 119.863 120.400 0.090 0.000 2.306 248 K HA 0.138 4.461 4.320 0.005 0.000 0.200 248 K C 2.273 178.951 176.600 0.130 0.000 1.083 248 K CA 0.327 56.668 56.287 0.091 0.000 0.959 248 K CB -0.013 32.533 32.500 0.076 0.000 0.994 248 K HN 0.135 nan 8.250 nan 0.000 0.492 249 Q N 0.803 120.708 119.800 0.176 0.000 1.994 249 Q HA -0.031 4.312 4.340 0.005 0.000 0.198 249 Q C 0.605 176.805 176.000 0.332 0.000 0.976 249 Q CA 0.503 56.476 55.803 0.283 0.000 0.828 249 Q CB -0.056 28.868 28.738 0.309 0.000 0.894 249 Q HN 0.031 nan 8.270 nan 0.000 0.432 250 L N 2.363 123.765 121.223 0.299 0.000 2.455 250 L HA 0.051 4.394 4.340 0.005 0.000 0.272 250 L C -0.496 176.427 176.870 0.088 0.000 1.174 250 L CA 0.508 55.478 54.840 0.217 0.000 0.869 250 L CB 0.155 42.383 42.059 0.282 0.000 1.130 250 L HN 0.318 nan 8.230 nan 0.000 0.474 251 N N 0.013 118.691 118.700 -0.036 0.000 3.046 251 N HA 0.303 5.047 4.740 0.005 0.000 0.243 251 N C 0.282 175.722 175.510 -0.116 0.000 1.452 251 N CA -0.307 52.718 53.050 -0.042 0.000 0.882 251 N CB 0.566 39.035 38.487 -0.031 0.000 1.425 251 N HN 0.318 nan 8.380 nan 0.000 0.517 252 S N -0.082 115.567 115.700 -0.085 0.000 2.368 252 S HA -0.305 4.168 4.470 0.005 0.000 0.226 252 S C 1.174 175.673 174.600 -0.169 0.000 1.044 252 S CA 1.667 59.802 58.200 -0.109 0.000 1.062 252 S CB -0.905 62.224 63.200 -0.117 0.000 0.931 252 S HN 0.701 nan 8.310 nan 0.000 0.440 253 E N 1.215 121.315 120.200 -0.167 0.000 2.085 253 E HA -0.088 4.265 4.350 0.005 0.000 0.194 253 E C 2.409 178.814 176.600 -0.325 0.000 0.994 253 E CA 1.379 57.667 56.400 -0.188 0.000 0.801 253 E CB -0.287 29.336 29.700 -0.129 0.000 0.743 253 E HN 0.548 nan 8.360 nan 0.000 0.453 254 S N 0.771 116.186 115.700 -0.475 0.000 2.368 254 S HA -0.117 4.356 4.470 0.005 0.000 0.224 254 S C 1.888 175.717 174.600 -1.285 0.000 1.029 254 S CA 0.577 58.164 58.200 -1.022 0.000 0.988 254 S CB -0.168 62.344 63.200 -1.148 0.000 0.838 254 S HN 0.130 nan 8.310 nan 0.000 0.462 255 L N 1.516 122.301 121.223 -0.730 0.000 2.046 255 L HA -0.033 4.310 4.340 0.005 0.000 0.208 255 L C 2.407 179.074 176.870 -0.338 0.000 1.077 255 L CA 1.818 56.400 54.840 -0.430 0.000 0.747 255 L CB -1.032 40.895 42.059 -0.220 0.000 0.896 255 L HN 0.253 nan 8.230 nan 0.000 0.432 256 S N -1.314 114.201 115.700 -0.307 0.000 2.370 256 S HA -0.287 4.187 4.470 0.005 0.000 0.226 256 S C 2.032 176.507 174.600 -0.210 0.000 1.033 256 S CA 1.692 59.752 58.200 -0.233 0.000 1.011 256 S CB -0.255 62.839 63.200 -0.177 0.000 0.852 256 S HN 0.655 nan 8.310 nan 0.000 0.457 257 Q N -0.151 119.492 119.800 -0.261 0.000 2.083 257 Q HA -0.012 4.332 4.340 0.005 0.000 0.198 257 Q C 1.583 177.599 176.000 0.026 0.000 0.969 257 Q CA 1.674 57.393 55.803 -0.140 0.000 0.838 257 Q CB -0.382 28.262 28.738 -0.156 0.000 0.900 257 Q HN 0.711 nan 8.270 nan 0.000 0.436 258 W N -0.648 120.632 121.300 -0.032 0.000 2.800 258 W HA 0.178 4.841 4.660 0.005 0.000 0.249 258 W C 1.115 177.614 176.519 -0.033 0.000 1.294 258 W CA 0.720 58.058 57.345 -0.011 0.000 1.402 258 W CB -0.598 28.869 29.460 0.011 0.000 1.126 258 W HN 0.120 nan 8.180 nan 0.000 0.652 259 T N -0.637 113.940 114.554 0.038 0.000 3.044 259 T HA 0.023 4.377 4.350 0.005 0.000 0.260 259 T C 0.321 174.839 174.700 -0.304 0.000 1.019 259 T CA -0.273 61.700 62.100 -0.211 0.000 0.921 259 T CB -0.123 68.480 68.868 -0.442 0.000 1.053 259 T HN 0.016 nan 8.240 nan 0.000 0.533 260 N N 2.298 120.935 118.700 -0.105 0.000 2.420 260 N HA 0.102 4.845 4.740 0.005 0.000 0.262 260 N C -2.090 173.456 175.510 0.061 0.000 1.144 260 N CA -1.755 51.266 53.050 -0.048 0.000 0.952 260 N CB 1.329 39.800 38.487 -0.026 0.000 1.081 260 N HN -0.068 nan 8.380 nan 0.000 0.480 261 P HA -0.105 nan 4.420 nan 0.000 0.228 261 P C 0.462 177.830 177.300 0.114 0.000 1.151 261 P CA 0.849 64.058 63.100 0.180 0.000 0.770 261 P CB 0.207 32.039 31.700 0.220 0.000 0.786 262 S N -2.890 112.857 115.700 0.079 0.000 2.496 262 S HA -0.025 4.448 4.470 0.005 0.000 0.224 262 S C 1.676 176.312 174.600 0.060 0.000 0.996 262 S CA 0.874 59.110 58.200 0.060 0.000 0.927 262 S CB -1.396 61.829 63.200 0.042 0.000 0.774 262 S HN 0.083 nan 8.310 nan 0.000 0.524 263 T N 2.340 116.937 114.554 0.072 0.000 3.035 263 T HA 0.242 4.595 4.350 0.005 0.000 0.268 263 T C 0.598 175.349 174.700 0.085 0.000 1.109 263 T CA 0.773 62.921 62.100 0.080 0.000 1.119 263 T CB -0.333 68.597 68.868 0.103 0.000 0.900 263 T HN 0.430 nan 8.240 nan 0.000 0.503 264 M N 0.376 120.034 119.600 0.097 0.000 2.573 264 M HA 0.638 5.121 4.480 0.005 0.000 0.309 264 M C -0.163 176.190 176.300 0.088 0.000 1.202 264 M CA -0.852 54.511 55.300 0.106 0.000 0.975 264 M CB 1.541 34.226 32.600 0.141 0.000 1.600 264 M HN -0.005 nan 8.290 nan 0.000 0.479 265 A N 1.017 123.895 122.820 0.096 0.000 2.386 265 A HA 0.540 4.863 4.320 0.005 0.000 0.308 265 A C -0.991 176.660 177.584 0.112 0.000 1.128 265 A CA -0.855 51.238 52.037 0.092 0.000 0.789 265 A CB 1.022 20.070 19.000 0.079 0.000 1.325 265 A HN 0.876 nan 8.150 nan 0.000 0.437 266 N N 0.288 119.044 118.700 0.093 0.000 2.458 266 N HA 0.496 5.239 4.740 0.005 0.000 0.270 266 N C -0.590 174.970 175.510 0.084 0.000 1.102 266 N CA 0.283 53.373 53.050 0.068 0.000 0.967 266 N CB 1.041 39.545 38.487 0.029 0.000 1.078 266 N HN 0.812 nan 8.380 nan 0.000 0.471 267 A N 2.808 125.649 122.820 0.036 0.000 2.486 267 A HA 0.284 4.608 4.320 0.005 0.000 0.300 267 A C -0.689 176.851 177.584 -0.073 0.000 1.048 267 A CA -0.761 51.248 52.037 -0.047 0.000 0.696 267 A CB 1.314 20.250 19.000 -0.106 0.000 1.278 267 A HN 0.635 nan 8.150 nan 0.000 0.405 268 K N 1.614 121.945 120.400 -0.115 0.000 2.278 268 K HA 0.415 4.739 4.320 0.005 0.000 0.289 268 K C -0.477 176.075 176.600 -0.080 0.000 1.080 268 K CA 0.103 56.331 56.287 -0.098 0.000 0.934 268 K CB -0.259 32.183 32.500 -0.096 0.000 1.093 268 K HN 0.603 nan 8.250 nan 0.000 0.459 269 V N 2.114 122.026 119.914 -0.004 0.000 2.472 269 V HA 0.358 4.481 4.120 0.005 0.000 0.290 269 V C 0.070 176.172 176.094 0.013 0.000 1.037 269 V CA -1.072 61.233 62.300 0.007 0.000 0.908 269 V CB 1.411 33.261 31.823 0.045 0.000 0.985 269 V HN 0.616 nan 8.190 nan 0.000 0.454 270 K N 3.551 123.941 120.400 -0.017 0.000 2.167 270 K HA 0.351 4.674 4.320 0.005 0.000 0.275 270 K C -0.790 175.802 176.600 -0.014 0.000 1.103 270 K CA -0.466 55.815 56.287 -0.011 0.000 0.963 270 K CB 0.204 32.694 32.500 -0.017 0.000 1.243 270 K HN 0.665 nan 8.250 nan 0.000 0.407 271 L N 3.132 124.357 121.223 0.003 0.000 2.292 271 L HA 0.343 4.686 4.340 0.005 0.000 0.284 271 L C -1.060 175.817 176.870 0.011 0.000 1.065 271 L CA 0.343 55.167 54.840 -0.025 0.000 0.806 271 L CB 1.674 43.698 42.059 -0.058 0.000 1.175 271 L HN 0.474 nan 8.230 nan 0.000 0.431 272 S N 6.407 122.070 115.700 -0.063 0.000 2.733 272 S HA 0.709 5.182 4.470 0.005 0.000 0.294 272 S C -0.914 173.580 174.600 -0.176 0.000 1.149 272 S CA -0.571 57.577 58.200 -0.086 0.000 1.034 272 S CB 1.277 64.448 63.200 -0.049 0.000 1.015 272 S HN 0.367 nan 8.310 nan 0.000 0.486 273 I N 4.311 124.718 120.570 -0.273 0.000 2.582 273 I HA 0.479 4.652 4.170 0.005 0.000 0.292 273 I C -2.564 173.402 176.117 -0.252 0.000 1.066 273 I CA -2.650 58.451 61.300 -0.330 0.000 1.053 273 I CB 2.170 39.895 38.000 -0.459 0.000 1.241 273 I HN 0.312 nan 8.210 nan 0.000 0.421 274 P HA 0.123 nan 4.420 nan 0.000 0.276 274 P C -0.609 176.692 177.300 0.001 0.000 1.230 274 P CA -0.497 62.554 63.100 -0.081 0.000 0.776 274 P CB 0.917 32.477 31.700 -0.233 0.000 0.888 275 K N 4.418 124.813 120.400 -0.009 0.000 2.349 275 K HA 0.297 4.620 4.320 0.005 0.000 0.289 275 K C -0.778 175.896 176.600 0.124 0.000 1.064 275 K CA -0.294 55.990 56.287 -0.004 0.000 0.947 275 K CB -0.385 32.091 32.500 -0.040 0.000 1.007 275 K HN 0.440 nan 8.250 nan 0.000 0.478 276 F N 1.361 121.251 119.950 -0.100 0.000 2.601 276 F HA 0.482 5.013 4.527 0.007 0.000 0.309 276 F C -1.553 174.242 175.800 -0.008 0.000 1.089 276 F CA -1.165 56.825 58.000 -0.017 0.000 0.940 276 F CB 1.431 40.450 39.000 0.030 0.000 1.273 276 F HN 0.294 nan 8.300 nan 0.000 0.450 277 K N 3.515 123.994 120.400 0.132 0.000 2.535 277 K HA 0.697 5.020 4.320 0.005 0.000 0.253 277 K C -2.250 174.452 176.600 0.170 0.000 0.953 277 K CA -0.610 55.689 56.287 0.020 0.000 0.863 277 K CB 1.962 34.438 32.500 -0.040 0.000 1.111 277 K HN 0.754 nan 8.250 nan 0.000 0.431 278 V N 3.676 123.720 119.914 0.216 0.000 2.495 278 V HA 0.365 4.488 4.120 0.005 0.000 0.298 278 V C -0.708 175.502 176.094 0.192 0.000 1.031 278 V CA -0.724 61.730 62.300 0.256 0.000 0.871 278 V CB 1.625 33.693 31.823 0.408 0.000 0.988 278 V HN 0.816 nan 8.190 nan 0.000 0.432 279 E N 4.397 124.698 120.200 0.169 0.000 2.224 279 E HA 0.550 4.903 4.350 0.005 0.000 0.265 279 E C -1.341 175.369 176.600 0.184 0.000 0.878 279 E CA -0.790 55.724 56.400 0.190 0.000 0.759 279 E CB 1.328 31.128 29.700 0.168 0.000 1.164 279 E HN 0.467 nan 8.360 nan 0.000 0.414 280 K N 4.277 124.804 120.400 0.212 0.000 2.468 280 K HA 0.352 4.675 4.320 0.005 0.000 0.252 280 K C -0.947 175.755 176.600 0.169 0.000 0.932 280 K CA -0.727 55.666 56.287 0.178 0.000 0.794 280 K CB 2.146 34.763 32.500 0.196 0.000 1.241 280 K HN 0.682 nan 8.250 nan 0.000 0.428 281 M N 4.997 124.667 119.600 0.116 0.000 2.364 281 M HA 0.553 5.036 4.480 0.005 0.000 0.334 281 M C -0.964 175.387 176.300 0.084 0.000 1.107 281 M CA -0.743 54.613 55.300 0.094 0.000 0.988 281 M CB 1.107 33.736 32.600 0.047 0.000 1.673 281 M HN 0.689 nan 8.290 nan 0.000 0.441 282 I N 0.367 121.001 120.570 0.106 0.000 2.892 282 I HA 0.622 4.795 4.170 0.005 0.000 0.306 282 I C -1.372 174.769 176.117 0.039 0.000 1.078 282 I CA -0.785 60.544 61.300 0.047 0.000 1.032 282 I CB 2.163 40.166 38.000 0.005 0.000 1.229 282 I HN 0.565 nan 8.210 nan 0.000 0.435 283 D N 4.998 125.390 120.400 -0.012 0.000 2.477 283 D HA 0.425 5.068 4.640 0.005 0.000 0.239 283 D C -1.882 174.382 176.300 -0.060 0.000 1.102 283 D CA -2.209 51.777 54.000 -0.024 0.000 0.901 283 D CB 1.520 42.292 40.800 -0.047 0.000 1.026 283 D HN 0.337 nan 8.370 nan 0.000 0.515 284 P HA -0.064 nan 4.420 nan 0.000 0.230 284 P C 1.298 178.556 177.300 -0.070 0.000 1.158 284 P CA 0.472 63.538 63.100 -0.056 0.000 0.769 284 P CB 0.361 32.065 31.700 0.007 0.000 0.807 285 K N 0.687 120.999 120.400 -0.147 0.000 2.034 285 K HA -0.238 4.085 4.320 0.005 0.000 0.214 285 K C 1.943 178.317 176.600 -0.376 0.000 1.051 285 K CA 1.907 57.932 56.287 -0.436 0.000 0.931 285 K CB -0.682 31.439 32.500 -0.632 0.000 0.715 285 K HN 0.037 nan 8.250 nan 0.000 0.446 286 A N 0.819 123.484 122.820 -0.258 0.000 1.883 286 A HA -0.201 4.122 4.320 0.005 0.000 0.217 286 A C 2.526 180.029 177.584 -0.134 0.000 1.186 286 A CA 1.841 53.765 52.037 -0.189 0.000 0.624 286 A CB -1.110 17.799 19.000 -0.152 0.000 0.822 286 A HN 0.625 nan 8.150 nan 0.000 0.444 287 C N -0.807 118.416 119.300 -0.127 0.000 2.429 287 C HA -0.061 4.402 4.460 0.005 0.000 0.277 287 C C 2.650 177.608 174.990 -0.054 0.000 1.262 287 C CA 0.996 59.945 59.018 -0.115 0.000 1.733 287 C CB -1.606 26.033 27.740 -0.169 0.000 2.010 287 C HN 0.623 nan 8.230 nan 0.000 0.483 288 L N 0.584 121.811 121.223 0.007 0.000 2.042 288 L HA -0.196 4.147 4.340 0.005 0.000 0.210 288 L C 2.647 179.594 176.870 0.128 0.000 1.076 288 L CA 1.655 56.573 54.840 0.131 0.000 0.749 288 L CB -0.728 41.501 42.059 0.283 0.000 0.893 288 L HN 0.446 nan 8.230 nan 0.000 0.432 289 E N -0.089 120.160 120.200 0.083 0.000 2.118 289 E HA -0.206 4.147 4.350 0.005 0.000 0.195 289 E C 1.876 178.482 176.600 0.009 0.000 0.992 289 E CA 1.062 57.498 56.400 0.060 0.000 0.804 289 E CB -0.124 29.566 29.700 -0.016 0.000 0.741 289 E HN 0.480 nan 8.360 nan 0.000 0.458 290 N N 0.449 119.137 118.700 -0.019 0.000 2.289 290 N HA -0.121 4.622 4.740 0.005 0.000 0.184 290 N C 1.397 176.898 175.510 -0.015 0.000 1.016 290 N CA 0.765 53.797 53.050 -0.030 0.000 0.872 290 N CB 0.004 38.459 38.487 -0.054 0.000 0.973 290 N HN 0.118 nan 8.380 nan 0.000 0.433 291 L N -0.600 120.627 121.223 0.006 0.000 2.492 291 L HA 0.149 4.492 4.340 0.005 0.000 0.223 291 L C 1.443 178.320 176.870 0.012 0.000 1.132 291 L CA 0.842 55.695 54.840 0.021 0.000 0.850 291 L CB -1.055 41.044 42.059 0.067 0.000 0.966 291 L HN 0.318 nan 8.230 nan 0.000 0.454 292 G N -0.989 107.817 108.800 0.010 0.000 2.155 292 G HA2 -0.160 3.803 3.960 0.005 0.000 0.130 292 G HA3 -0.160 3.803 3.960 0.005 0.000 0.130 292 G C 0.168 175.058 174.900 -0.016 0.000 1.027 292 G CA -0.531 44.560 45.100 -0.015 0.000 0.705 292 G HN 0.151 nan 8.290 nan 0.000 0.496 293 L N 0.750 121.996 121.223 0.038 0.000 2.352 293 L HA 0.423 4.766 4.340 0.005 0.000 0.272 293 L C 1.393 178.333 176.870 0.116 0.000 1.109 293 L CA -0.416 54.458 54.840 0.057 0.000 0.952 293 L CB 0.971 43.112 42.059 0.136 0.000 1.314 293 L HN 0.037 nan 8.230 nan 0.000 0.427 294 K N 0.023 120.404 120.400 -0.032 0.000 2.157 294 K HA 0.058 4.381 4.320 0.005 0.000 0.207 294 K C 1.768 178.364 176.600 -0.008 0.000 1.030 294 K CA 0.955 57.228 56.287 -0.024 0.000 0.965 294 K CB -0.064 32.318 32.500 -0.196 0.000 0.877 294 K HN 0.429 nan 8.250 nan 0.000 0.460 295 H N 0.549 119.614 119.070 -0.007 0.000 2.394 295 H HA -0.126 4.433 4.556 0.005 0.000 0.297 295 H C 1.747 177.022 175.328 -0.087 0.000 1.113 295 H CA 1.680 57.696 56.048 -0.052 0.000 1.277 295 H CB -0.290 29.409 29.762 -0.104 0.000 1.370 295 H HN 0.098 nan 8.280 nan 0.000 0.506 296 I N -0.159 120.356 120.570 -0.092 0.000 2.264 296 I HA -0.285 3.888 4.170 0.005 0.000 0.248 296 I C 1.333 177.334 176.117 -0.193 0.000 1.111 296 I CA 1.425 62.591 61.300 -0.223 0.000 1.382 296 I CB -0.320 37.337 38.000 -0.573 0.000 1.060 296 I HN 0.218 nan 8.210 nan 0.000 0.418 297 F N 0.813 120.826 119.950 0.106 0.000 2.619 297 F HA 0.060 4.590 4.527 0.005 0.000 0.293 297 F C 1.671 177.510 175.800 0.064 0.000 1.119 297 F CA -0.232 57.810 58.000 0.070 0.000 1.445 297 F CB -0.132 38.886 39.000 0.028 0.000 1.119 297 F HN -0.059 nan 8.300 nan 0.000 0.573 298 S N 0.273 116.105 115.700 0.220 0.000 2.513 298 S HA 0.196 4.670 4.470 0.005 0.000 0.276 298 S C 0.550 175.227 174.600 0.129 0.000 1.254 298 S CA -0.625 57.666 58.200 0.153 0.000 1.053 298 S CB 1.461 64.741 63.200 0.133 0.000 0.958 298 S HN 0.309 nan 8.310 nan 0.000 0.491 299 E N 1.611 121.869 120.200 0.098 0.000 2.358 299 E HA -0.078 4.275 4.350 0.005 0.000 0.195 299 E C 0.802 177.439 176.600 0.063 0.000 1.010 299 E CA 0.764 57.213 56.400 0.081 0.000 0.856 299 E CB 0.077 29.810 29.700 0.054 0.000 0.795 299 E HN 0.719 nan 8.360 nan 0.000 0.504 300 D N 0.294 120.729 120.400 0.057 0.000 2.110 300 D HA -0.097 4.546 4.640 0.005 0.000 0.202 300 D C 1.999 178.316 176.300 0.029 0.000 0.975 300 D CA 1.855 55.878 54.000 0.039 0.000 0.839 300 D CB -0.058 40.765 40.800 0.039 0.000 0.996 300 D HN 0.249 nan 8.370 nan 0.000 0.464 301 T N -0.885 113.701 114.554 0.052 0.000 3.044 301 T HA 0.044 4.397 4.350 0.005 0.000 0.250 301 T C 1.124 175.776 174.700 -0.080 0.000 1.081 301 T CA -0.293 61.816 62.100 0.015 0.000 1.040 301 T CB 0.020 68.988 68.868 0.166 0.000 0.962 301 T HN 0.025 nan 8.240 nan 0.000 0.506 302 S N 1.623 117.317 115.700 -0.011 0.000 2.576 302 S HA 0.358 4.831 4.470 0.005 0.000 0.276 302 S C -0.632 173.864 174.600 -0.173 0.000 1.339 302 S CA -0.735 57.408 58.200 -0.095 0.000 1.039 302 S CB 0.944 64.186 63.200 0.071 0.000 0.902 302 S HN 0.279 nan 8.310 nan 0.000 0.516 303 D N 1.115 121.285 120.400 -0.384 0.000 2.462 303 D HA 0.346 4.989 4.640 0.005 0.000 0.245 303 D C -1.399 174.583 176.300 -0.531 0.000 1.122 303 D CA -0.703 53.101 54.000 -0.326 0.000 0.864 303 D CB 0.270 40.908 40.800 -0.271 0.000 1.098 303 D HN 0.543 nan 8.370 nan 0.000 0.541 304 F N 1.880 121.768 119.950 -0.103 0.000 2.908 304 F HA 0.144 4.675 4.527 0.005 0.000 0.328 304 F C 1.918 177.633 175.800 -0.140 0.000 1.211 304 F CA -0.361 57.556 58.000 -0.138 0.000 1.291 304 F CB 0.646 39.552 39.000 -0.157 0.000 0.962 304 F HN 0.204 nan 8.300 nan 0.000 0.505 305 S N 0.095 115.791 115.700 -0.007 0.000 2.400 305 S HA -0.183 4.291 4.470 0.005 0.000 0.232 305 S C 2.510 177.096 174.600 -0.023 0.000 1.025 305 S CA 1.362 59.553 58.200 -0.016 0.000 0.993 305 S CB -0.496 62.686 63.200 -0.029 0.000 0.808 305 S HN 0.648 nan 8.310 nan 0.000 0.478 306 G N 2.264 111.046 108.800 -0.031 0.000 2.442 306 G HA2 -0.220 3.743 3.960 0.005 0.000 0.219 306 G HA3 -0.220 3.743 3.960 0.005 0.000 0.219 306 G C 1.421 176.263 174.900 -0.096 0.000 1.141 306 G CA 1.269 46.360 45.100 -0.015 0.000 0.763 306 G HN 0.685 nan 8.290 nan 0.000 0.554 307 M N -2.237 117.185 119.600 -0.296 0.000 2.567 307 M HA 0.471 4.954 4.480 0.005 0.000 0.261 307 M C 0.642 176.785 176.300 -0.261 0.000 1.180 307 M CA 0.324 55.242 55.300 -0.636 0.000 1.143 307 M CB 0.933 32.714 32.600 -1.364 0.000 1.319 307 M HN 0.050 nan 8.290 nan 0.000 0.490 308 S N -0.395 115.226 115.700 -0.132 0.000 2.565 308 S HA 0.354 4.827 4.470 0.005 0.000 0.269 308 S C -0.884 173.704 174.600 -0.020 0.000 1.153 308 S CA -0.619 57.543 58.200 -0.063 0.000 0.835 308 S CB 1.832 64.985 63.200 -0.079 0.000 1.122 308 S HN 0.422 nan 8.310 nan 0.000 0.462 309 E N 0.790 120.985 120.200 -0.009 0.000 2.583 309 E HA 0.172 4.526 4.350 0.005 0.000 0.213 309 E C -0.623 175.979 176.600 0.003 0.000 0.989 309 E CA -0.049 56.351 56.400 -0.000 0.000 0.991 309 E CB 0.903 30.604 29.700 0.001 0.000 1.040 309 E HN 0.565 nan 8.360 nan 0.000 0.481 310 T N 2.194 116.748 114.554 0.000 0.000 2.799 310 T HA 0.100 4.453 4.350 0.005 0.000 0.296 310 T C 0.261 174.967 174.700 0.010 0.000 0.947 310 T CA 0.179 62.281 62.100 0.003 0.000 1.141 310 T CB 0.771 69.638 68.868 -0.002 0.000 0.891 310 T HN -0.028 nan 8.240 nan 0.000 0.533 311 K N 1.533 121.940 120.400 0.012 0.000 2.276 311 K HA 0.385 4.708 4.320 0.005 0.000 0.259 311 K C 1.390 178.003 176.600 0.021 0.000 1.001 311 K CA 0.461 56.758 56.287 0.017 0.000 0.927 311 K CB 0.297 32.804 32.500 0.011 0.000 0.969 311 K HN 0.879 nan 8.250 nan 0.000 0.490 312 G N 0.003 108.822 108.800 0.031 0.000 2.143 312 G HA2 -0.234 3.729 3.960 0.005 0.000 0.248 312 G HA3 -0.234 3.729 3.960 0.005 0.000 0.248 312 G C -0.172 174.746 174.900 0.031 0.000 0.991 312 G CA 0.157 45.276 45.100 0.031 0.000 0.689 312 G HN 0.464 nan 8.290 nan 0.000 0.522 313 V N 0.249 120.190 119.914 0.045 0.000 2.461 313 V HA 0.829 4.952 4.120 0.005 0.000 0.275 313 V C 0.404 176.535 176.094 0.061 0.000 1.047 313 V CA 0.793 63.093 62.300 -0.001 0.000 0.955 313 V CB 1.010 32.801 31.823 -0.052 0.000 0.988 313 V HN 1.765 nan 8.190 nan 0.000 0.471 314 A N 5.924 128.718 122.820 -0.043 0.000 2.594 314 A HA 0.716 5.039 4.320 0.005 0.000 0.291 314 A C -1.090 176.422 177.584 -0.119 0.000 1.105 314 A CA -0.889 51.169 52.037 0.035 0.000 0.694 314 A CB 1.399 20.477 19.000 0.130 0.000 1.291 314 A HN 1.146 nan 8.150 nan 0.000 0.410 315 L N 1.668 122.851 121.223 -0.067 0.000 2.600 315 L HA 0.301 4.645 4.340 0.005 0.000 0.278 315 L C 1.066 178.005 176.870 0.116 0.000 1.139 315 L CA 0.894 55.705 54.840 -0.049 0.000 0.933 315 L CB -0.329 41.660 42.059 -0.117 0.000 1.266 315 L HN 0.638 nan 8.230 nan 0.000 0.471 316 S N 3.488 119.205 115.700 0.029 0.000 2.414 316 S HA 0.082 4.555 4.470 0.005 0.000 0.227 316 S C 0.651 175.277 174.600 0.043 0.000 1.022 316 S CA 0.597 58.809 58.200 0.021 0.000 0.958 316 S CB -0.187 62.958 63.200 -0.093 0.000 0.797 316 S HN 0.769 nan 8.310 nan 0.000 0.493 317 N N -0.191 118.540 118.700 0.052 0.000 2.555 317 N HA 0.306 5.049 4.740 0.005 0.000 0.265 317 N C -2.082 173.482 175.510 0.089 0.000 1.135 317 N CA -0.230 52.843 53.050 0.038 0.000 0.925 317 N CB 1.939 40.401 38.487 -0.042 0.000 1.662 317 N HN -0.164 nan 8.380 nan 0.000 0.489 318 V N 3.804 123.778 119.914 0.099 0.000 2.482 318 V HA 0.558 4.681 4.120 0.005 0.000 0.295 318 V C -0.120 176.038 176.094 0.107 0.000 1.026 318 V CA -0.550 61.829 62.300 0.131 0.000 0.856 318 V CB 1.297 33.233 31.823 0.190 0.000 1.001 318 V HN 0.538 nan 8.190 nan 0.000 0.424 319 I N 4.085 124.722 120.570 0.113 0.000 2.378 319 I HA 0.488 4.662 4.170 0.005 0.000 0.291 319 I C -0.594 175.603 176.117 0.133 0.000 0.992 319 I CA -0.434 60.922 61.300 0.095 0.000 1.154 319 I CB 1.446 39.479 38.000 0.055 0.000 1.315 319 I HN 0.692 nan 8.210 nan 0.000 0.448 320 H N 6.060 125.150 119.070 0.033 0.000 3.092 320 H HA 0.400 4.959 4.556 0.006 0.000 0.308 320 H C -1.127 174.215 175.328 0.024 0.000 1.047 320 H CA -0.604 55.477 56.048 0.056 0.000 1.466 320 H CB 0.979 30.811 29.762 0.117 0.000 1.597 320 H HN 0.430 nan 8.280 nan 0.000 0.512 321 K N 4.827 125.122 120.400 -0.176 0.000 2.323 321 K HA 0.565 4.888 4.320 0.005 0.000 0.259 321 K C -1.582 174.918 176.600 -0.166 0.000 0.947 321 K CA -0.852 55.319 56.287 -0.192 0.000 0.819 321 K CB 1.424 33.664 32.500 -0.433 0.000 1.109 321 K HN 0.334 nan 8.250 nan 0.000 0.429 322 V N 3.576 123.585 119.914 0.159 0.000 2.638 322 V HA 0.399 4.522 4.120 0.005 0.000 0.306 322 V C -1.022 175.324 176.094 0.419 0.000 1.052 322 V CA -0.996 61.526 62.300 0.370 0.000 0.885 322 V CB 1.556 33.651 31.823 0.453 0.000 0.999 322 V HN 0.949 nan 8.190 nan 0.000 0.424 323 C N 6.974 126.551 119.300 0.461 0.000 2.397 323 C HA 0.809 5.272 4.460 0.005 0.000 0.325 323 C C -0.992 174.040 174.990 0.069 0.000 1.201 323 C CA -0.536 58.634 59.018 0.253 0.000 1.377 323 C CB 0.393 28.241 27.740 0.179 0.000 2.038 323 C HN 0.876 nan 8.230 nan 0.000 0.457 324 L N 5.434 126.653 121.223 -0.006 0.000 2.305 324 L HA 0.636 4.979 4.340 0.005 0.000 0.284 324 L C -0.246 176.476 176.870 -0.247 0.000 1.013 324 L CA 0.355 55.089 54.840 -0.177 0.000 0.819 324 L CB 1.281 43.253 42.059 -0.145 0.000 1.227 324 L HN 0.827 nan 8.230 nan 0.000 0.417 325 E N 5.214 125.193 120.200 -0.368 0.000 2.145 325 E HA 0.484 4.837 4.350 0.005 0.000 0.270 325 E C -1.412 174.849 176.600 -0.564 0.000 0.906 325 E CA -0.525 55.622 56.400 -0.421 0.000 0.761 325 E CB 1.251 30.745 29.700 -0.343 0.000 1.116 325 E HN 0.700 nan 8.360 nan 0.000 0.408 326 I N 4.247 124.430 120.570 -0.644 0.000 2.436 326 I HA 0.288 4.461 4.170 0.005 0.000 0.289 326 I C 0.129 176.045 176.117 -0.336 0.000 1.010 326 I CA -0.140 60.811 61.300 -0.582 0.000 1.098 326 I CB 1.953 39.493 38.000 -0.768 0.000 1.266 326 I HN 0.654 nan 8.210 nan 0.000 0.434 327 T N 0.568 115.006 114.554 -0.194 0.000 2.604 327 T HA 0.410 4.763 4.350 0.005 0.000 0.267 327 T C 0.599 175.406 174.700 0.178 0.000 0.923 327 T CA -0.540 61.530 62.100 -0.050 0.000 1.077 327 T CB 1.121 69.945 68.868 -0.075 0.000 1.392 327 T HN 0.386 nan 8.240 nan 0.000 0.531 328 E N 0.484 120.789 120.200 0.174 0.000 2.285 328 E HA 0.116 4.469 4.350 0.005 0.000 0.194 328 E C 0.129 176.976 176.600 0.411 0.000 0.997 328 E CA 0.223 56.839 56.400 0.358 0.000 0.845 328 E CB -0.248 29.584 29.700 0.220 0.000 0.782 328 E HN 0.627 nan 8.360 nan 0.000 0.491 329 D N 0.710 121.233 120.400 0.204 0.000 2.570 329 D HA 0.143 4.786 4.640 0.005 0.000 0.243 329 D C 0.139 176.545 176.300 0.176 0.000 1.171 329 D CA 1.054 55.127 54.000 0.122 0.000 0.879 329 D CB 0.163 40.962 40.800 -0.003 0.000 1.143 329 D HN 0.163 nan 8.370 nan 0.000 0.511 330 G N 1.438 110.348 108.800 0.182 0.000 2.554 330 G HA2 0.589 4.553 3.960 0.005 0.000 0.306 330 G HA3 0.589 4.553 3.960 0.005 0.000 0.306 330 G C -0.118 174.860 174.900 0.130 0.000 1.320 330 G CA -0.289 44.934 45.100 0.205 0.000 0.800 330 G HN 0.620 nan 8.290 nan 0.000 0.481 331 G N -1.197 107.675 108.800 0.120 0.000 2.563 331 G HA2 0.516 4.479 3.960 0.005 0.000 0.283 331 G HA3 0.516 4.479 3.960 0.005 0.000 0.283 331 G C -0.820 174.102 174.900 0.037 0.000 1.309 331 G CA -0.244 44.900 45.100 0.074 0.000 1.022 331 G HN 0.477 nan 8.290 nan 0.000 0.501 345 K N 1.108 121.293 120.400 -0.358 0.000 2.098 345 K HA 0.336 4.660 4.320 0.005 0.000 0.258 345 K C -1.026 175.279 176.600 -0.491 0.000 0.973 345 K CA -0.719 55.353 56.287 -0.358 0.000 0.898 345 K CB 1.374 33.788 32.500 -0.142 0.000 1.057 345 K HN 0.557 nan 8.250 nan 0.000 0.447 346 D N 0.933 121.148 120.400 -0.308 0.000 2.615 346 D HA 0.119 4.762 4.640 0.005 0.000 0.267 346 D C -1.403 174.847 176.300 -0.084 0.000 1.236 346 D CA -0.372 53.528 54.000 -0.167 0.000 0.839 346 D CB 1.928 42.643 40.800 -0.141 0.000 1.380 346 D HN 0.591 nan 8.370 nan 0.000 0.433 347 E N 0.811 120.984 120.200 -0.045 0.000 2.212 347 E HA 0.557 4.910 4.350 0.005 0.000 0.268 347 E C -0.996 175.583 176.600 -0.035 0.000 0.902 347 E CA -0.992 55.387 56.400 -0.035 0.000 0.779 347 E CB 2.593 32.279 29.700 -0.023 0.000 1.172 347 E HN 0.120 nan 8.360 nan 0.000 0.409 348 L N 3.438 124.630 121.223 -0.053 0.000 2.518 348 L HA 0.386 4.729 4.340 0.005 0.000 0.262 348 L C -1.680 175.138 176.870 -0.088 0.000 0.982 348 L CA -0.446 54.347 54.840 -0.077 0.000 0.873 348 L CB 1.185 43.170 42.059 -0.124 0.000 1.198 348 L HN 0.732 nan 8.230 nan 0.000 0.427 349 N N 3.980 122.647 118.700 -0.055 0.000 2.621 349 N HA 0.417 5.160 4.740 0.005 0.000 0.237 349 N C -0.196 175.281 175.510 -0.055 0.000 0.997 349 N CA -0.227 52.795 53.050 -0.045 0.000 0.918 349 N CB 1.567 40.053 38.487 -0.001 0.000 1.122 349 N HN 0.574 nan 8.380 nan 0.000 0.510 350 A N 3.136 125.868 122.820 -0.146 0.000 3.048 350 A HA 0.092 4.415 4.320 0.005 0.000 0.264 350 A C 0.442 178.058 177.584 0.054 0.000 1.796 350 A CA -0.377 51.546 52.037 -0.190 0.000 1.445 350 A CB -0.569 18.087 19.000 -0.574 0.000 1.074 350 A HN 0.681 nan 8.150 nan 0.000 0.621 351 D N 0.441 120.865 120.400 0.040 0.000 2.463 351 D HA 0.052 4.695 4.640 0.005 0.000 0.224 351 D C 0.245 176.239 176.300 -0.510 0.000 1.174 351 D CA -0.003 53.982 54.000 -0.026 0.000 0.829 351 D CB -0.227 40.591 40.800 0.030 0.000 0.993 351 D HN 0.657 nan 8.370 nan 0.000 0.497 352 H N -3.195 115.515 119.070 -0.600 0.000 2.948 352 H HA 0.480 5.040 4.556 0.005 0.000 0.315 352 H C -3.338 172.031 175.328 0.068 0.000 1.360 352 H CA -1.980 53.620 56.048 -0.747 0.000 1.125 352 H CB -0.206 29.367 29.762 -0.315 0.000 1.844 352 H HN -0.310 nan 8.280 nan 0.000 0.529 353 P HA 0.078 nan 4.420 nan 0.000 0.264 353 P C -0.832 176.630 177.300 0.269 0.000 1.183 353 P CA 0.554 63.852 63.100 0.330 0.000 0.763 353 P CB -0.164 31.674 31.700 0.230 0.000 0.807 354 F N 1.073 121.181 119.950 0.264 0.000 2.578 354 F HA 0.629 5.159 4.527 0.005 0.000 0.311 354 F C -0.719 175.270 175.800 0.316 0.000 1.094 354 F CA -1.632 56.493 58.000 0.210 0.000 0.923 354 F CB 0.808 39.888 39.000 0.134 0.000 1.230 354 F HN 0.038 nan 8.300 nan 0.000 0.450 355 I N 3.540 124.377 120.570 0.445 0.000 2.474 355 I HA 0.258 4.431 4.170 0.005 0.000 0.287 355 I C -0.818 175.605 176.117 0.510 0.000 1.048 355 I CA -0.754 60.773 61.300 0.379 0.000 1.383 355 I CB 0.927 39.102 38.000 0.292 0.000 1.412 355 I HN 0.774 nan 8.210 nan 0.000 0.531 356 Y N 6.103 126.635 120.300 0.386 0.000 2.512 356 Y HA 0.809 5.363 4.550 0.006 0.000 0.348 356 Y C -0.813 175.222 175.900 0.224 0.000 0.990 356 Y CA -1.486 56.837 58.100 0.371 0.000 1.033 356 Y CB 1.117 39.889 38.460 0.520 0.000 1.259 356 Y HN 0.424 nan 8.280 nan 0.000 0.461 357 I N 1.645 122.382 120.570 0.277 0.000 2.646 357 I HA 0.710 4.883 4.170 0.005 0.000 0.299 357 I C -1.447 174.915 176.117 0.408 0.000 1.036 357 I CA -1.303 60.050 61.300 0.089 0.000 1.074 357 I CB 2.446 40.261 38.000 -0.309 0.000 1.258 357 I HN 0.702 nan 8.210 nan 0.000 0.430 358 I N 5.391 126.205 120.570 0.406 0.000 2.378 358 I HA 0.477 4.650 4.170 0.005 0.000 0.291 358 I C -0.151 176.150 176.117 0.307 0.000 0.992 358 I CA -0.617 60.964 61.300 0.469 0.000 1.154 358 I CB 1.591 39.926 38.000 0.559 0.000 1.315 358 I HN 0.704 nan 8.210 nan 0.000 0.448 359 R N 5.371 126.082 120.500 0.351 0.000 2.803 359 R HA 0.445 4.789 4.340 0.005 0.000 0.276 359 R C -0.836 175.626 176.300 0.269 0.000 0.978 359 R CA -0.792 55.458 56.100 0.250 0.000 0.939 359 R CB 1.672 32.093 30.300 0.201 0.000 1.179 359 R HN 0.637 nan 8.270 nan 0.000 0.472 360 H N 3.273 122.398 119.070 0.091 0.000 2.864 360 H HA 0.076 4.635 4.556 0.005 0.000 0.281 360 H C -0.151 175.243 175.328 0.111 0.000 1.093 360 H CA -0.328 55.770 56.048 0.084 0.000 1.453 360 H CB 0.945 30.715 29.762 0.013 0.000 1.462 360 H HN 0.619 nan 8.280 nan 0.000 0.480 361 N N 4.516 123.164 118.700 -0.087 0.000 2.223 361 N HA -0.163 4.581 4.740 0.005 0.000 0.185 361 N C 1.820 177.236 175.510 -0.157 0.000 1.016 361 N CA 0.729 53.756 53.050 -0.038 0.000 0.863 361 N CB 0.009 38.529 38.487 0.053 0.000 0.983 361 N HN 0.651 nan 8.380 nan 0.000 0.429 362 K N 0.436 120.596 120.400 -0.400 0.000 2.002 362 K HA -0.091 4.232 4.320 0.005 0.000 0.209 362 K C 1.738 178.244 176.600 -0.157 0.000 1.048 362 K CA 1.798 57.922 56.287 -0.272 0.000 0.930 362 K CB -0.040 32.277 32.500 -0.306 0.000 0.714 362 K HN 0.336 nan 8.250 nan 0.000 0.438 363 T N -2.875 111.588 114.554 -0.152 0.000 3.051 363 T HA 0.140 4.494 4.350 0.005 0.000 0.255 363 T C 0.831 175.543 174.700 0.020 0.000 1.085 363 T CA 0.326 62.441 62.100 0.024 0.000 1.109 363 T CB 0.275 69.245 68.868 0.170 0.000 0.921 363 T HN 0.295 nan 8.240 nan 0.000 0.488 364 R N 0.529 121.037 120.500 0.014 0.000 3.804 364 R HA -0.095 4.248 4.340 0.005 0.000 0.459 364 R C -0.803 175.520 176.300 0.037 0.000 1.009 364 R CA 0.481 56.594 56.100 0.022 0.000 1.210 364 R CB -2.722 27.574 30.300 -0.007 0.000 1.860 364 R HN 0.505 nan 8.270 nan 0.000 0.526 365 N N 0.961 119.708 118.700 0.079 0.000 2.518 365 N HA 0.144 4.887 4.740 0.005 0.000 0.266 365 N C 0.332 175.874 175.510 0.054 0.000 1.196 365 N CA 0.301 53.389 53.050 0.063 0.000 0.947 365 N CB 0.453 38.978 38.487 0.065 0.000 1.098 365 N HN 0.212 nan 8.380 nan 0.000 0.450 366 I N 2.963 123.544 120.570 0.019 0.000 2.416 366 I HA 0.052 4.225 4.170 0.005 0.000 0.288 366 I C 1.399 177.486 176.117 -0.051 0.000 1.051 366 I CA 0.038 61.324 61.300 -0.023 0.000 1.375 366 I CB 0.663 38.609 38.000 -0.091 0.000 1.407 366 I HN 0.480 nan 8.210 nan 0.000 0.516 367 I N 5.243 125.741 120.570 -0.120 0.000 3.883 367 I HA 0.141 4.314 4.170 0.005 0.000 0.305 367 I C -0.313 175.424 176.117 -0.633 0.000 1.247 367 I CA 0.460 61.538 61.300 -0.370 0.000 1.350 367 I CB 0.478 38.211 38.000 -0.444 0.000 1.194 367 I HN 0.304 nan 8.210 nan 0.000 0.441 368 F N -0.042 119.922 119.950 0.023 0.000 2.556 368 F HA 0.453 4.983 4.527 0.005 0.000 0.314 368 F C -0.787 175.045 175.800 0.053 0.000 1.106 368 F CA -1.005 57.037 58.000 0.070 0.000 0.911 368 F CB 1.737 40.863 39.000 0.209 0.000 1.190 368 F HN -0.301 nan 8.300 nan 0.000 0.448 369 F N 1.460 121.375 119.950 -0.059 0.000 2.557 369 F HA 0.771 5.301 4.527 0.005 0.000 0.316 369 F C -0.172 175.556 175.800 -0.121 0.000 1.141 369 F CA -0.370 57.497 58.000 -0.223 0.000 0.922 369 F CB 1.716 40.430 39.000 -0.478 0.000 1.194 369 F HN 0.627 nan 8.300 nan 0.000 0.443 370 G N 4.149 112.951 108.800 0.003 0.000 2.645 370 G HA2 0.448 4.411 3.960 0.005 0.000 0.292 370 G HA3 0.448 4.411 3.960 0.005 0.000 0.292 370 G C -2.437 172.311 174.900 -0.254 0.000 1.415 370 G CA -0.884 44.092 45.100 -0.207 0.000 0.785 370 G HN 0.578 nan 8.290 nan 0.000 0.483 371 K N -0.119 120.327 120.400 0.078 0.000 2.507 371 K HA 0.503 4.826 4.320 0.005 0.000 0.251 371 K C -1.864 174.816 176.600 0.134 0.000 0.943 371 K CA -0.812 55.580 56.287 0.174 0.000 0.794 371 K CB 2.061 34.732 32.500 0.285 0.000 1.188 371 K HN 0.343 nan 8.250 nan 0.000 0.428 372 F N 5.201 125.012 119.950 -0.232 0.000 2.375 372 F HA 0.245 4.775 4.527 0.005 0.000 0.362 372 F C 0.296 175.835 175.800 -0.435 0.000 1.129 372 F CA -0.260 57.407 58.000 -0.555 0.000 1.154 372 F CB 0.548 38.746 39.000 -1.336 0.000 1.205 372 F HN 0.596 nan 8.300 nan 0.000 0.513 373 C N 2.247 121.176 119.300 -0.619 0.000 2.609 373 C HA 0.285 4.748 4.460 0.005 0.000 0.305 373 C C 0.479 175.208 174.990 -0.436 0.000 1.319 373 C CA 0.673 59.495 59.018 -0.327 0.000 1.793 373 C CB -0.748 26.889 27.740 -0.172 0.000 2.260 373 C HN 0.844 nan 8.230 nan 0.000 0.535 374 S N -0.136 115.014 115.700 -0.918 0.000 2.537 374 S HA 0.525 4.998 4.470 0.005 0.000 0.271 374 S C -3.255 170.738 174.600 -1.011 0.000 1.148 374 S CA -0.847 56.849 58.200 -0.840 0.000 0.868 374 S CB 1.184 64.191 63.200 -0.321 0.000 1.115 374 S HN 0.034 nan 8.310 nan 0.000 0.461 375 P HA 0.000 nan 4.420 nan 0.000 0.216 375 P CA 0.000 62.962 63.100 -0.230 0.000 0.800 375 P CB 0.000 31.673 31.700 -0.045 0.000 0.726