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 2bjv_1_A DATA FIRST_RESID 10 DATA SEQUENCE GEANSFLEVL EQVSHLAPLD KPVLIIGERG TGKELIASRL HYLSSRWQGP DATA SEQUENCE FISLNCAALN ENLLDSELFG HEXXXXXXXX XRHPGRFERA DGGTLFLDEL DATA SEQUENCE ATAPMMVQEK LLRVIEYGEL ERVGGXXPLQ VNVRLVCATN ADLPAMVNEG DATA SEQUENCE TFRADLLDAL AFDVVQLPPL RERESDIMLM AEYFAIQMCR EIKLPLFPGF DATA SEQUENCE TERARETLLN YRWPGNIREL KNVVERSVYR HGTSDYPLDD IIIDPFKR 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 10 G C 0.000 174.881 174.900 -0.032 0.000 0.946 10 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 11 E N -0.808 119.386 120.200 -0.011 0.000 2.408 11 E HA 0.666 5.014 4.350 -0.003 0.000 0.259 11 E C 0.885 177.517 176.600 0.053 0.000 1.110 11 E CA 0.235 56.642 56.400 0.011 0.000 0.929 11 E CB 0.554 30.332 29.700 0.130 0.000 0.971 11 E HN 2.134 nan 8.360 nan 0.000 0.438 12 A N 1.041 123.893 122.820 0.054 0.000 2.406 12 A HA 0.283 4.601 4.320 -0.003 0.000 0.243 12 A C 1.112 178.748 177.584 0.086 0.000 1.082 12 A CA 0.242 52.311 52.037 0.054 0.000 0.786 12 A CB 0.092 19.116 19.000 0.039 0.000 1.029 12 A HN 0.740 nan 8.150 nan 0.000 0.495 13 N N 0.814 119.546 118.700 0.053 0.000 2.061 13 N HA -0.210 4.528 4.740 -0.003 0.000 0.193 13 N C 2.136 177.676 175.510 0.050 0.000 1.030 13 N CA 2.225 55.300 53.050 0.042 0.000 0.856 13 N CB -0.519 37.984 38.487 0.026 0.000 1.023 13 N HN 0.796 nan 8.380 nan 0.000 0.424 14 S N -0.331 115.408 115.700 0.064 0.000 2.368 14 S HA -0.131 4.337 4.470 -0.003 0.000 0.225 14 S C 1.995 176.650 174.600 0.092 0.000 1.030 14 S CA 0.723 58.963 58.200 0.066 0.000 0.999 14 S CB -0.817 62.426 63.200 0.072 0.000 0.844 14 S HN 0.334 nan 8.310 nan 0.000 0.459 15 F N 2.357 122.298 119.950 -0.016 0.000 2.163 15 F HA 0.225 4.750 4.527 -0.004 0.000 0.297 15 F C 1.996 177.783 175.800 -0.022 0.000 1.094 15 F CA 0.769 58.756 58.000 -0.021 0.000 1.290 15 F CB -0.340 38.640 39.000 -0.033 0.000 1.017 15 F HN 0.113 nan 8.300 nan 0.000 0.483 16 L N -0.062 121.187 121.223 0.042 0.000 2.079 16 L HA -0.244 4.094 4.340 -0.003 0.000 0.210 16 L C 2.258 179.062 176.870 -0.110 0.000 1.081 16 L CA 1.740 56.549 54.840 -0.051 0.000 0.752 16 L CB -0.829 41.235 42.059 0.008 0.000 0.896 16 L HN 0.185 nan 8.230 nan 0.000 0.433 17 E N -0.388 119.770 120.200 -0.071 0.000 2.110 17 E HA -0.182 4.166 4.350 -0.003 0.000 0.193 17 E C 2.289 178.826 176.600 -0.106 0.000 0.988 17 E CA 1.153 57.517 56.400 -0.061 0.000 0.804 17 E CB -0.094 29.590 29.700 -0.027 0.000 0.745 17 E HN 0.266 nan 8.360 nan 0.000 0.458 18 V N 1.502 121.302 119.914 -0.190 0.000 2.287 18 V HA -0.274 3.844 4.120 -0.003 0.000 0.248 18 V C 2.284 178.201 176.094 -0.294 0.000 1.053 18 V CA 1.583 63.727 62.300 -0.258 0.000 1.027 18 V CB -0.418 31.169 31.823 -0.393 0.000 0.646 18 V HN 0.286 nan 8.190 nan 0.000 0.447 19 L N -0.259 120.724 121.223 -0.399 0.000 2.083 19 L HA -0.195 4.143 4.340 -0.003 0.000 0.209 19 L C 2.601 179.360 176.870 -0.184 0.000 1.083 19 L CA 1.922 56.578 54.840 -0.307 0.000 0.752 19 L CB -0.575 41.307 42.059 -0.295 0.000 0.899 19 L HN 0.462 nan 8.230 nan 0.000 0.433 20 E N 0.168 120.285 120.200 -0.137 0.000 2.077 20 E HA -0.297 4.051 4.350 -0.003 0.000 0.193 20 E C 2.190 178.776 176.600 -0.023 0.000 0.989 20 E CA 1.272 57.620 56.400 -0.085 0.000 0.800 20 E CB -0.001 29.692 29.700 -0.012 0.000 0.746 20 E HN 0.461 nan 8.360 nan 0.000 0.452 21 Q N 0.269 120.073 119.800 0.006 0.000 2.061 21 Q HA -0.154 4.184 4.340 -0.003 0.000 0.204 21 Q C 2.238 178.257 176.000 0.031 0.000 0.984 21 Q CA 1.774 57.615 55.803 0.063 0.000 0.846 21 Q CB 0.092 28.839 28.738 0.015 0.000 0.902 21 Q HN 0.244 nan 8.270 nan 0.000 0.421 22 V N 1.129 121.016 119.914 -0.045 0.000 2.490 22 V HA -0.255 3.863 4.120 -0.003 0.000 0.250 22 V C 2.498 178.552 176.094 -0.066 0.000 1.061 22 V CA 1.875 64.147 62.300 -0.047 0.000 1.064 22 V CB -0.654 31.116 31.823 -0.087 0.000 0.670 22 V HN 0.569 nan 8.190 nan 0.000 0.461 23 S N -0.768 114.843 115.700 -0.148 0.000 2.402 23 S HA -0.233 4.235 4.470 -0.003 0.000 0.229 23 S C 1.903 176.362 174.600 -0.234 0.000 1.021 23 S CA 1.311 59.376 58.200 -0.225 0.000 0.974 23 S CB -0.545 62.456 63.200 -0.332 0.000 0.800 23 S HN 0.707 nan 8.310 nan 0.000 0.484 24 H N 1.177 120.243 119.070 -0.006 0.000 2.403 24 H HA 0.261 4.815 4.556 -0.003 0.000 0.298 24 H C 2.111 177.462 175.328 0.038 0.000 1.059 24 H CA 1.214 57.271 56.048 0.014 0.000 1.363 24 H CB -0.260 29.512 29.762 0.016 0.000 1.410 24 H HN 0.378 nan 8.280 nan 0.000 0.528 25 L N 0.149 121.460 121.223 0.148 0.000 2.179 25 L HA -0.020 4.318 4.340 -0.003 0.000 0.208 25 L C 2.819 179.738 176.870 0.081 0.000 1.096 25 L CA 0.659 55.582 54.840 0.139 0.000 0.779 25 L CB -0.362 41.781 42.059 0.139 0.000 0.922 25 L HN 0.169 nan 8.230 nan 0.000 0.443 26 A N 0.942 123.788 122.820 0.043 0.000 1.883 26 A HA -0.145 4.173 4.320 -0.003 0.000 0.217 26 A C -0.181 177.416 177.584 0.021 0.000 1.186 26 A CA 1.739 53.790 52.037 0.024 0.000 0.624 26 A CB -1.804 17.192 19.000 -0.006 0.000 0.822 26 A HN 0.279 nan 8.150 nan 0.000 0.444 27 P HA 0.020 nan 4.420 nan 0.000 0.226 27 P C 0.119 177.425 177.300 0.009 0.000 1.153 27 P CA 0.619 63.729 63.100 0.017 0.000 0.777 27 P CB -0.110 31.603 31.700 0.022 0.000 0.794 28 L N -0.181 121.043 121.223 0.002 0.000 2.436 28 L HA 0.174 4.512 4.340 -0.003 0.000 0.265 28 L C 0.585 177.418 176.870 -0.062 0.000 1.168 28 L CA -0.100 54.710 54.840 -0.051 0.000 0.815 28 L CB 0.181 42.178 42.059 -0.104 0.000 1.109 28 L HN -0.286 nan 8.230 nan 0.000 0.462 29 D N 2.384 122.731 120.400 -0.088 0.000 2.781 29 D HA 0.228 4.866 4.640 -0.003 0.000 0.254 29 D C -0.418 175.802 176.300 -0.133 0.000 1.213 29 D CA 0.049 54.009 54.000 -0.066 0.000 0.994 29 D CB 0.251 41.028 40.800 -0.040 0.000 1.019 29 D HN 0.189 nan 8.370 nan 0.000 0.514 30 K N 1.259 121.546 120.400 -0.189 0.000 2.426 30 K HA 0.470 4.788 4.320 -0.003 0.000 0.251 30 K C -2.675 173.878 176.600 -0.078 0.000 0.941 30 K CA -1.984 54.123 56.287 -0.300 0.000 0.808 30 K CB 2.281 34.214 32.500 -0.946 0.000 1.265 30 K HN 0.005 nan 8.250 nan 0.000 0.432 31 P HA 0.200 nan 4.420 nan 0.000 0.275 31 P C -0.517 176.897 177.300 0.190 0.000 1.227 31 P CA -0.387 62.786 63.100 0.121 0.000 0.781 31 P CB 0.822 32.605 31.700 0.139 0.000 0.906 32 V N 4.033 124.055 119.914 0.180 0.000 2.604 32 V HA 0.333 4.451 4.120 -0.003 0.000 0.305 32 V C -0.000 176.193 176.094 0.166 0.000 1.043 32 V CA -0.827 61.586 62.300 0.188 0.000 0.888 32 V CB 1.931 33.856 31.823 0.170 0.000 0.995 32 V HN 0.407 nan 8.190 nan 0.000 0.429 33 L N 5.934 127.242 121.223 0.141 0.000 2.296 33 L HA 0.661 4.999 4.340 -0.003 0.000 0.286 33 L C -0.649 176.284 176.870 0.105 0.000 1.023 33 L CA 0.175 55.085 54.840 0.117 0.000 0.812 33 L CB 1.137 43.245 42.059 0.080 0.000 1.223 33 L HN 0.540 nan 8.230 nan 0.000 0.421 34 I N 6.169 126.816 120.570 0.129 0.000 2.354 34 I HA 0.386 4.554 4.170 -0.003 0.000 0.292 34 I C -0.633 175.543 176.117 0.098 0.000 0.989 34 I CA -0.568 60.803 61.300 0.119 0.000 1.188 34 I CB 1.462 39.559 38.000 0.163 0.000 1.342 34 I HN 0.377 nan 8.210 nan 0.000 0.457 35 I N 5.200 125.811 120.570 0.068 0.000 2.354 35 I HA 0.722 4.890 4.170 -0.003 0.000 0.292 35 I C 0.449 176.602 176.117 0.060 0.000 0.989 35 I CA -0.213 61.116 61.300 0.049 0.000 1.188 35 I CB 0.922 38.937 38.000 0.024 0.000 1.342 35 I HN 0.741 nan 8.210 nan 0.000 0.457 36 G N 5.068 113.906 108.800 0.064 0.000 2.519 36 G HA2 0.353 4.311 3.960 -0.003 0.000 0.292 36 G HA3 0.353 4.311 3.960 -0.003 0.000 0.292 36 G C -1.156 173.782 174.900 0.065 0.000 1.507 36 G CA -0.703 44.438 45.100 0.069 0.000 0.806 36 G HN 0.490 nan 8.290 nan 0.000 0.523 37 E N -0.068 120.167 120.200 0.059 0.000 2.391 37 E HA 0.289 4.637 4.350 -0.003 0.000 0.255 37 E C 0.863 177.503 176.600 0.066 0.000 1.187 37 E CA -0.503 55.930 56.400 0.054 0.000 0.941 37 E CB 0.741 30.469 29.700 0.047 0.000 1.010 37 E HN 0.650 nan 8.360 nan 0.000 0.458 38 R N -0.214 120.323 120.500 0.062 0.000 2.698 38 R HA 0.173 4.511 4.340 -0.003 0.000 0.266 38 R C 0.686 177.027 176.300 0.069 0.000 1.026 38 R CA 0.469 56.611 56.100 0.069 0.000 1.102 38 R CB -0.055 30.283 30.300 0.063 0.000 0.978 38 R HN 0.719 nan 8.270 nan 0.000 0.436 39 G N 1.480 110.321 108.800 0.068 0.000 2.148 39 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.254 39 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.254 39 G C 0.613 175.539 174.900 0.043 0.000 0.981 39 G CA 0.646 45.778 45.100 0.054 0.000 0.670 39 G HN 0.921 nan 8.290 nan 0.000 0.528 40 T N -2.606 111.983 114.554 0.058 0.000 3.086 40 T HA 0.465 4.813 4.350 -0.003 0.000 0.250 40 T C 2.003 176.750 174.700 0.079 0.000 1.074 40 T CA 1.261 63.396 62.100 0.058 0.000 0.988 40 T CB 0.570 69.485 68.868 0.079 0.000 0.988 40 T HN 2.154 nan 8.240 nan 0.000 0.530 41 G N 1.872 110.717 108.800 0.074 0.000 2.164 41 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.212 41 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.212 41 G C 0.674 175.614 174.900 0.067 0.000 1.031 41 G CA 0.237 45.381 45.100 0.073 0.000 0.730 41 G HN 0.502 nan 8.290 nan 0.000 0.501 42 K N -0.313 120.135 120.400 0.081 0.000 2.032 42 K HA -0.119 4.199 4.320 -0.003 0.000 0.209 42 K C 2.054 178.562 176.600 -0.153 0.000 1.048 42 K CA 1.591 57.916 56.287 0.063 0.000 0.927 42 K CB -0.044 32.579 32.500 0.206 0.000 0.712 42 K HN 0.558 nan 8.250 nan 0.000 0.441 43 E N 1.114 121.212 120.200 -0.169 0.000 2.110 43 E HA -0.151 4.197 4.350 -0.003 0.000 0.193 43 E C 2.036 178.471 176.600 -0.276 0.000 0.988 43 E CA 0.636 56.755 56.400 -0.467 0.000 0.804 43 E CB 0.046 29.717 29.700 -0.048 0.000 0.745 43 E HN 0.212 nan 8.360 nan 0.000 0.458 44 L N 0.723 121.876 121.223 -0.116 0.000 2.083 44 L HA -0.208 4.130 4.340 -0.003 0.000 0.209 44 L C 2.393 179.205 176.870 -0.096 0.000 1.083 44 L CA 0.534 55.326 54.840 -0.080 0.000 0.752 44 L CB -0.341 41.715 42.059 -0.005 0.000 0.899 44 L HN 0.295 nan 8.230 nan 0.000 0.433 45 I N 0.111 120.633 120.570 -0.080 0.000 2.252 45 I HA -0.216 3.952 4.170 -0.003 0.000 0.245 45 I C 2.843 178.896 176.117 -0.107 0.000 1.102 45 I CA 1.484 62.743 61.300 -0.068 0.000 1.385 45 I CB -1.422 36.562 38.000 -0.027 0.000 1.064 45 I HN 0.168 nan 8.210 nan 0.000 0.414 46 A N 0.030 122.727 122.820 -0.205 0.000 1.908 46 A HA -0.237 4.081 4.320 -0.003 0.000 0.218 46 A C 2.627 180.108 177.584 -0.172 0.000 1.181 46 A CA 2.237 54.184 52.037 -0.151 0.000 0.627 46 A CB -0.896 17.840 19.000 -0.440 0.000 0.818 46 A HN 0.407 nan 8.150 nan 0.000 0.445 47 S N -0.931 114.493 115.700 -0.459 0.000 2.382 47 S HA -0.198 4.270 4.470 -0.003 0.000 0.228 47 S C 2.208 176.699 174.600 -0.182 0.000 1.027 47 S CA 1.563 59.302 58.200 -0.769 0.000 0.991 47 S CB -0.367 62.496 63.200 -0.561 0.000 0.823 47 S HN 0.617 nan 8.310 nan 0.000 0.469 48 R N 0.157 120.607 120.500 -0.083 0.000 2.092 48 R HA 0.042 4.380 4.340 -0.003 0.000 0.231 48 R C 2.276 178.576 176.300 -0.001 0.000 1.119 48 R CA 1.301 57.398 56.100 -0.004 0.000 0.970 48 R CB -0.340 29.939 30.300 -0.035 0.000 0.864 48 R HN 0.430 nan 8.270 nan 0.000 0.440 49 L N -0.614 120.602 121.223 -0.012 0.000 2.046 49 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 49 L C 2.513 179.405 176.870 0.037 0.000 1.077 49 L CA 1.688 56.541 54.840 0.023 0.000 0.747 49 L CB -0.565 41.528 42.059 0.057 0.000 0.896 49 L HN 0.354 nan 8.230 nan 0.000 0.432 50 H N -0.764 118.247 119.070 -0.097 0.000 2.293 50 H HA -0.204 4.350 4.556 -0.003 0.000 0.300 50 H C 1.997 177.229 175.328 -0.161 0.000 1.082 50 H CA 1.956 57.904 56.048 -0.166 0.000 1.308 50 H CB -0.235 29.311 29.762 -0.360 0.000 1.375 50 H HN 0.274 nan 8.280 nan 0.000 0.495 51 Y N -0.445 119.844 120.300 -0.018 0.000 2.509 51 Y HA 0.010 4.558 4.550 -0.003 0.000 0.293 51 Y C 1.887 177.729 175.900 -0.097 0.000 1.133 51 Y CA 0.355 58.438 58.100 -0.028 0.000 1.283 51 Y CB 0.258 38.715 38.460 -0.006 0.000 1.001 51 Y HN 0.190 nan 8.280 nan 0.000 0.555 52 L N -0.423 120.811 121.223 0.017 0.000 2.592 52 L HA 0.080 4.418 4.340 -0.003 0.000 0.227 52 L C 1.084 177.931 176.870 -0.039 0.000 1.127 52 L CA -0.180 54.630 54.840 -0.050 0.000 0.884 52 L CB -0.198 41.828 42.059 -0.054 0.000 1.065 52 L HN 0.101 nan 8.230 nan 0.000 0.457 53 S N -1.611 114.077 115.700 -0.020 0.000 2.707 53 S HA 0.138 4.606 4.470 -0.003 0.000 0.276 53 S C 1.302 175.957 174.600 0.093 0.000 1.179 53 S CA -0.045 58.158 58.200 0.006 0.000 0.992 53 S CB 1.517 64.706 63.200 -0.018 0.000 1.030 53 S HN 0.192 nan 8.310 nan 0.000 0.554 54 S N 0.056 115.811 115.700 0.090 0.000 2.515 54 S HA 0.016 4.484 4.470 -0.003 0.000 0.231 54 S C 1.261 175.920 174.600 0.098 0.000 0.987 54 S CA 0.081 58.375 58.200 0.157 0.000 0.936 54 S CB -0.521 62.728 63.200 0.082 0.000 0.766 54 S HN 0.737 nan 8.310 nan 0.000 0.528 55 R N 0.831 121.324 120.500 -0.010 0.000 2.335 55 R HA 0.152 4.490 4.340 -0.003 0.000 0.223 55 R C 1.695 177.789 176.300 -0.342 0.000 0.940 55 R CA 0.382 56.408 56.100 -0.124 0.000 1.086 55 R CB -0.257 30.019 30.300 -0.039 0.000 1.073 55 R HN 0.783 nan 8.270 nan 0.000 0.504 56 W N 1.055 122.113 121.300 -0.404 0.000 2.341 56 W HA -0.202 4.457 4.660 -0.003 0.000 0.283 56 W C 0.466 176.913 176.519 -0.121 0.000 1.215 56 W CA 0.790 57.845 57.345 -0.482 0.000 1.211 56 W CB -0.445 28.926 29.460 -0.149 0.000 1.131 56 W HN 0.163 nan 8.180 nan 0.000 0.552 57 Q N 0.687 119.979 119.800 -0.846 0.000 2.392 57 Q HA 0.167 4.505 4.340 -0.003 0.000 0.203 57 Q C 1.510 177.380 176.000 -0.217 0.000 0.917 57 Q CA 0.438 55.851 55.803 -0.650 0.000 0.939 57 Q CB 0.238 28.419 28.738 -0.929 0.000 1.063 57 Q HN 0.205 nan 8.270 nan 0.000 0.516 58 G N 2.485 111.222 108.800 -0.103 0.000 2.621 58 G HA2 0.263 4.221 3.960 -0.003 0.000 0.271 58 G HA3 0.263 4.221 3.960 -0.003 0.000 0.271 58 G C -2.461 172.534 174.900 0.159 0.000 1.236 58 G CA -0.928 44.199 45.100 0.044 0.000 0.958 58 G HN -0.050 nan 8.290 nan 0.000 0.512 59 P HA 0.260 nan 4.420 nan 0.000 0.277 59 P C -1.366 175.817 177.300 -0.196 0.000 1.240 59 P CA -0.329 62.763 63.100 -0.013 0.000 0.798 59 P CB 1.173 32.851 31.700 -0.037 0.000 0.979 60 F N 3.736 123.447 119.950 -0.399 0.000 2.403 60 F HA 0.433 4.959 4.527 -0.002 0.000 0.355 60 F C -1.018 174.654 175.800 -0.213 0.000 1.119 60 F CA -1.046 56.641 58.000 -0.523 0.000 1.007 60 F CB 0.497 39.125 39.000 -0.620 0.000 1.194 60 F HN 0.047 nan 8.300 nan 0.000 0.443 61 I N 4.187 124.323 120.570 -0.722 0.000 2.530 61 I HA 0.439 4.607 4.170 -0.003 0.000 0.297 61 I C -0.253 175.481 176.117 -0.639 0.000 1.011 61 I CA -0.656 60.339 61.300 -0.508 0.000 1.107 61 I CB 1.497 39.297 38.000 -0.332 0.000 1.285 61 I HN 0.542 nan 8.210 nan 0.000 0.436 62 S N 5.340 120.809 115.700 -0.384 0.000 2.548 62 S HA 0.854 5.322 4.470 -0.003 0.000 0.286 62 S C -1.499 172.993 174.600 -0.181 0.000 1.098 62 S CA -0.429 57.637 58.200 -0.222 0.000 0.930 62 S CB 1.674 64.862 63.200 -0.020 0.000 1.070 62 S HN 0.464 nan 8.310 nan 0.000 0.480 63 L N 4.001 125.092 121.223 -0.220 0.000 2.482 63 L HA 0.606 4.944 4.340 -0.003 0.000 0.263 63 L C -1.341 175.397 176.870 -0.220 0.000 0.957 63 L CA -0.359 54.362 54.840 -0.197 0.000 0.836 63 L CB 2.159 44.081 42.059 -0.229 0.000 1.324 63 L HN 0.720 nan 8.230 nan 0.000 0.406 64 N N 3.445 122.063 118.700 -0.137 0.000 2.462 64 N HA 0.161 4.899 4.740 -0.003 0.000 0.242 64 N C 0.695 176.146 175.510 -0.098 0.000 1.010 64 N CA -0.193 52.785 53.050 -0.119 0.000 0.939 64 N CB 1.132 39.587 38.487 -0.053 0.000 1.127 64 N HN 0.875 nan 8.380 nan 0.000 0.509 65 C N 2.431 121.665 119.300 -0.110 0.000 2.411 65 C HA -0.108 4.350 4.460 -0.003 0.000 0.279 65 C C 2.471 177.440 174.990 -0.034 0.000 1.288 65 C CA 1.120 60.096 59.018 -0.070 0.000 1.764 65 C CB -1.373 26.336 27.740 -0.052 0.000 1.974 65 C HN 0.840 nan 8.230 nan 0.000 0.498 66 A N 0.166 122.969 122.820 -0.027 0.000 2.066 66 A HA 0.245 4.563 4.320 -0.003 0.000 0.218 66 A C 2.261 179.841 177.584 -0.007 0.000 1.157 66 A CA 1.520 53.552 52.037 -0.008 0.000 0.670 66 A CB -0.485 18.514 19.000 -0.002 0.000 0.804 66 A HN 0.565 nan 8.150 nan 0.000 0.453 67 A N -0.905 121.906 122.820 -0.015 0.000 2.119 67 A HA 0.406 4.724 4.320 -0.003 0.000 0.216 67 A C 0.794 178.372 177.584 -0.010 0.000 1.152 67 A CA 0.412 52.443 52.037 -0.010 0.000 0.708 67 A CB -0.196 18.796 19.000 -0.014 0.000 0.805 67 A HN 0.412 nan 8.150 nan 0.000 0.460 68 L N 0.475 121.691 121.223 -0.013 0.000 2.362 68 L HA 0.316 4.654 4.340 -0.003 0.000 0.271 68 L C -0.416 176.452 176.870 -0.003 0.000 1.002 68 L CA -1.136 53.698 54.840 -0.011 0.000 0.818 68 L CB 1.824 43.873 42.059 -0.017 0.000 1.298 68 L HN 0.403 nan 8.230 nan 0.000 0.420 69 N N -0.104 118.596 118.700 -0.000 0.000 2.326 69 N HA -0.049 4.689 4.740 -0.003 0.000 0.239 69 N C 0.685 176.201 175.510 0.010 0.000 1.301 69 N CA -0.388 52.665 53.050 0.005 0.000 0.909 69 N CB 0.673 39.163 38.487 0.004 0.000 1.156 69 N HN 0.732 nan 8.380 nan 0.000 0.462 70 E N -0.181 120.028 120.200 0.016 0.000 2.070 70 E HA -0.384 3.964 4.350 -0.003 0.000 0.197 70 E C 1.992 178.612 176.600 0.034 0.000 1.004 70 E CA 2.089 58.505 56.400 0.026 0.000 0.805 70 E CB -0.643 29.072 29.700 0.024 0.000 0.744 70 E HN 0.723 nan 8.360 nan 0.000 0.451 71 N N 0.146 118.862 118.700 0.026 0.000 2.188 71 N HA -0.098 4.640 4.740 -0.003 0.000 0.184 71 N C 2.129 177.658 175.510 0.032 0.000 1.018 71 N CA 1.995 55.063 53.050 0.031 0.000 0.858 71 N CB -1.263 37.236 38.487 0.019 0.000 0.989 71 N HN 0.237 nan 8.380 nan 0.000 0.426 72 L N -0.628 120.604 121.223 0.016 0.000 2.109 72 L HA 0.404 4.742 4.340 -0.003 0.000 0.207 72 L C 2.739 179.617 176.870 0.013 0.000 1.086 72 L CA 1.912 56.756 54.840 0.007 0.000 0.760 72 L CB -1.531 40.523 42.059 -0.008 0.000 0.910 72 L HN 0.550 nan 8.230 nan 0.000 0.437 73 L N 0.205 121.433 121.223 0.010 0.000 2.017 73 L HA -0.210 4.128 4.340 -0.003 0.000 0.208 73 L C 2.319 179.187 176.870 -0.004 0.000 1.073 73 L CA 2.745 57.579 54.840 -0.010 0.000 0.745 73 L CB -0.836 41.219 42.059 -0.006 0.000 0.894 73 L HN 0.663 nan 8.230 nan 0.000 0.432 74 D N -1.681 118.765 120.400 0.075 0.000 2.104 74 D HA -0.246 4.392 4.640 -0.003 0.000 0.194 74 D C 2.292 178.699 176.300 0.180 0.000 0.994 74 D CA 1.541 55.659 54.000 0.197 0.000 0.830 74 D CB -0.118 40.804 40.800 0.204 0.000 0.959 74 D HN 0.393 nan 8.370 nan 0.000 0.452 75 S N -0.920 114.853 115.700 0.122 0.000 2.383 75 S HA -0.165 4.303 4.470 -0.003 0.000 0.227 75 S C 1.852 176.539 174.600 0.145 0.000 1.026 75 S CA 1.296 59.585 58.200 0.147 0.000 0.981 75 S CB -0.406 62.864 63.200 0.117 0.000 0.818 75 S HN 0.234 nan 8.310 nan 0.000 0.472 76 E N 0.485 120.731 120.200 0.077 0.000 2.152 76 E HA 0.012 4.360 4.350 -0.003 0.000 0.192 76 E C 1.735 178.270 176.600 -0.109 0.000 0.983 76 E CA 0.657 57.092 56.400 0.058 0.000 0.818 76 E CB -0.349 29.363 29.700 0.020 0.000 0.758 76 E HN 0.456 nan 8.360 nan 0.000 0.467 77 L N -1.117 119.955 121.223 -0.251 0.000 2.145 77 L HA 0.159 4.497 4.340 -0.003 0.000 0.201 77 L C 1.456 178.068 176.870 -0.429 0.000 1.075 77 L CA 1.537 56.074 54.840 -0.505 0.000 0.773 77 L CB -0.266 41.245 42.059 -0.912 0.000 0.936 77 L HN 0.163 nan 8.230 nan 0.000 0.451 78 F N -0.496 119.526 119.950 0.120 0.000 2.731 78 F HA 0.524 5.047 4.527 -0.007 0.000 0.298 78 F C 1.299 177.129 175.800 0.051 0.000 1.106 78 F CA 0.212 58.270 58.000 0.097 0.000 1.329 78 F CB -0.096 38.936 39.000 0.055 0.000 1.100 78 F HN 0.142 nan 8.300 nan 0.000 0.592 79 G N -0.143 108.746 108.800 0.148 0.000 2.707 79 G HA2 0.194 4.152 3.960 -0.003 0.000 0.686 79 G HA3 0.194 4.152 3.960 -0.003 0.000 0.686 79 G C -0.971 174.020 174.900 0.151 0.000 1.315 79 G CA -0.473 44.686 45.100 0.099 0.000 0.832 79 G HN 0.929 nan 8.290 nan 0.000 0.573 80 H N -1.145 118.014 119.070 0.150 0.000 2.651 80 H HA 0.992 5.546 4.556 -0.003 0.000 0.252 80 H C 0.402 175.786 175.328 0.093 0.000 1.365 80 H CA 1.323 57.444 56.048 0.121 0.000 1.539 80 H CB -0.186 29.650 29.762 0.124 0.000 1.621 80 H HN 2.095 nan 8.280 nan 0.000 0.526 92 H N 1.520 120.596 119.070 0.010 0.000 3.025 92 H HA -0.055 4.502 4.556 0.002 0.000 0.306 92 H C -2.889 172.447 175.328 0.014 0.000 0.903 92 H CA 0.573 56.627 56.048 0.009 0.000 0.966 92 H CB -0.576 29.191 29.762 0.008 0.000 1.577 92 H HN 0.492 nan 8.280 nan 0.000 0.333 93 P HA 0.239 nan 4.420 nan 0.000 0.271 93 P C 0.788 177.839 177.300 -0.416 0.000 1.216 93 P CA 0.713 63.672 63.100 -0.235 0.000 0.771 93 P CB 1.046 32.657 31.700 -0.148 0.000 0.864 94 G N 2.596 111.267 108.800 -0.215 0.000 2.563 94 G HA2 0.100 4.058 3.960 -0.003 0.000 0.283 94 G HA3 0.100 4.058 3.960 -0.003 0.000 0.283 94 G C 0.904 175.713 174.900 -0.152 0.000 1.309 94 G CA -0.523 44.465 45.100 -0.186 0.000 1.022 94 G HN 0.292 nan 8.290 nan 0.000 0.501 95 R N -0.763 119.630 120.500 -0.178 0.000 2.115 95 R HA 0.009 4.347 4.340 -0.003 0.000 0.226 95 R C 2.186 178.346 176.300 -0.232 0.000 1.100 95 R CA 0.705 56.664 56.100 -0.234 0.000 0.980 95 R CB -0.570 29.536 30.300 -0.325 0.000 0.875 95 R HN 0.571 nan 8.270 nan 0.000 0.445 96 F N 1.369 121.239 119.950 -0.133 0.000 2.134 96 F HA -0.144 4.380 4.527 -0.005 0.000 0.299 96 F C 2.632 178.399 175.800 -0.055 0.000 1.097 96 F CA 1.305 59.261 58.000 -0.073 0.000 1.264 96 F CB -0.101 38.889 39.000 -0.017 0.000 1.001 96 F HN 0.103 nan 8.300 nan 0.000 0.479 97 E N 0.159 120.435 120.200 0.125 0.000 2.110 97 E HA -0.199 4.149 4.350 -0.003 0.000 0.193 97 E C 2.251 178.853 176.600 0.002 0.000 0.988 97 E CA 0.905 57.337 56.400 0.053 0.000 0.804 97 E CB 0.015 29.727 29.700 0.019 0.000 0.745 97 E HN 0.363 nan 8.360 nan 0.000 0.458 98 R N -0.429 120.046 120.500 -0.042 0.000 2.189 98 R HA -0.029 4.309 4.340 -0.003 0.000 0.223 98 R C 1.826 178.087 176.300 -0.065 0.000 1.092 98 R CA 0.869 56.930 56.100 -0.065 0.000 0.989 98 R CB 0.039 30.279 30.300 -0.101 0.000 0.876 98 R HN 0.035 nan 8.270 nan 0.000 0.457 99 A N 0.955 123.734 122.820 -0.068 0.000 2.308 99 A HA -0.005 4.313 4.320 -0.003 0.000 0.217 99 A C -0.036 177.546 177.584 -0.004 0.000 1.216 99 A CA -0.364 51.630 52.037 -0.072 0.000 0.864 99 A CB -0.009 18.906 19.000 -0.141 0.000 0.902 99 A HN 0.117 nan 8.150 nan 0.000 0.499 100 D N -0.276 120.136 120.400 0.020 0.000 2.493 100 D HA 0.324 4.962 4.640 -0.003 0.000 0.240 100 D C 1.437 177.752 176.300 0.025 0.000 1.142 100 D CA 1.821 55.844 54.000 0.038 0.000 0.872 100 D CB 0.204 41.022 40.800 0.030 0.000 1.173 100 D HN 0.525 nan 8.370 nan 0.000 0.467 101 G N 1.978 110.798 108.800 0.033 0.000 2.168 101 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.263 101 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.263 101 G C 0.612 175.541 174.900 0.048 0.000 0.977 101 G CA 0.529 45.645 45.100 0.026 0.000 0.659 101 G HN 0.944 nan 8.290 nan 0.000 0.533 102 G N -2.022 106.821 108.800 0.072 0.000 3.195 102 G HA2 0.738 4.696 3.960 -0.003 0.000 0.217 102 G HA3 0.738 4.696 3.960 -0.003 0.000 0.217 102 G C -0.764 174.215 174.900 0.131 0.000 1.166 102 G CA 0.550 45.738 45.100 0.146 0.000 0.812 102 G HN 0.748 nan 8.290 nan 0.000 0.617 103 T N 0.439 115.038 114.554 0.075 0.000 2.861 103 T HA 0.543 4.891 4.350 -0.003 0.000 0.287 103 T C -1.395 173.221 174.700 -0.140 0.000 1.003 103 T CA -0.217 61.926 62.100 0.071 0.000 0.977 103 T CB 1.843 70.892 68.868 0.302 0.000 0.996 103 T HN 0.465 nan 8.240 nan 0.000 0.448 104 L N 3.757 124.899 121.223 -0.136 0.000 2.313 104 L HA 0.745 5.083 4.340 -0.003 0.000 0.283 104 L C -1.467 175.311 176.870 -0.153 0.000 1.013 104 L CA -0.939 53.728 54.840 -0.288 0.000 0.816 104 L CB 0.883 42.681 42.059 -0.435 0.000 1.236 104 L HN 0.621 nan 8.230 nan 0.000 0.419 105 F N 6.350 126.069 119.950 -0.385 0.000 2.388 105 F HA 0.590 5.116 4.527 -0.002 0.000 0.358 105 F C -1.332 174.352 175.800 -0.194 0.000 1.122 105 F CA -0.966 56.909 58.000 -0.208 0.000 1.056 105 F CB 0.838 39.751 39.000 -0.146 0.000 1.155 105 F HN 0.339 nan 8.300 nan 0.000 0.461 106 L N 6.258 127.112 121.223 -0.615 0.000 2.276 106 L HA 0.329 4.667 4.340 -0.003 0.000 0.286 106 L C -0.543 175.860 176.870 -0.779 0.000 1.024 106 L CA -0.736 53.747 54.840 -0.595 0.000 0.826 106 L CB 1.042 42.924 42.059 -0.296 0.000 1.211 106 L HN 0.520 nan 8.230 nan 0.000 0.422 107 D N 2.734 122.644 120.400 -0.817 0.000 2.294 107 D HA 0.149 4.787 4.640 -0.003 0.000 0.250 107 D C 0.197 176.366 176.300 -0.218 0.000 1.058 107 D CA 0.018 53.696 54.000 -0.538 0.000 0.950 107 D CB 0.979 41.538 40.800 -0.403 0.000 1.158 107 D HN 0.519 nan 8.370 nan 0.000 0.453 108 E N 0.600 120.739 120.200 -0.102 0.000 2.297 108 E HA -0.246 4.102 4.350 -0.003 0.000 0.228 108 E C 0.841 177.429 176.600 -0.019 0.000 1.213 108 E CA -0.151 56.226 56.400 -0.037 0.000 0.712 108 E CB -0.983 28.704 29.700 -0.022 0.000 1.202 108 E HN 0.360 nan 8.360 nan 0.000 0.376 109 L N 0.137 121.352 121.223 -0.013 0.000 2.127 109 L HA -0.169 4.169 4.340 -0.003 0.000 0.211 109 L C 2.386 179.355 176.870 0.165 0.000 1.089 109 L CA 2.524 57.404 54.840 0.066 0.000 0.757 109 L CB -0.297 41.818 42.059 0.094 0.000 0.899 109 L HN 0.400 nan 8.230 nan 0.000 0.434 110 A N -1.402 121.474 122.820 0.094 0.000 2.076 110 A HA -0.212 4.106 4.320 -0.003 0.000 0.220 110 A C 2.221 179.898 177.584 0.156 0.000 1.160 110 A CA 1.894 54.010 52.037 0.132 0.000 0.653 110 A CB -1.227 17.777 19.000 0.008 0.000 0.801 110 A HN 0.637 nan 8.150 nan 0.000 0.455 111 T N -2.685 111.926 114.554 0.095 0.000 3.148 111 T HA 0.480 4.828 4.350 -0.003 0.000 0.253 111 T C 0.746 175.487 174.700 0.068 0.000 1.134 111 T CA 0.415 62.556 62.100 0.069 0.000 1.051 111 T CB -0.494 68.394 68.868 0.035 0.000 0.959 111 T HN 0.632 nan 8.240 nan 0.000 0.525 112 A N 3.800 126.675 122.820 0.092 0.000 2.488 112 A HA 0.523 4.841 4.320 -0.003 0.000 0.249 112 A C -1.949 175.661 177.584 0.044 0.000 1.083 112 A CA -1.480 50.594 52.037 0.062 0.000 0.768 112 A CB -0.006 19.037 19.000 0.072 0.000 1.017 112 A HN 0.354 nan 8.150 nan 0.000 0.496 113 P HA 0.037 nan 4.420 nan 0.000 0.272 113 P C 1.009 178.301 177.300 -0.013 0.000 1.230 113 P CA -0.306 62.804 63.100 0.016 0.000 0.788 113 P CB 0.425 32.139 31.700 0.023 0.000 0.949 114 M N 0.804 120.387 119.600 -0.028 0.000 2.149 114 M HA -0.151 4.327 4.480 -0.003 0.000 0.261 114 M C 2.149 178.415 176.300 -0.056 0.000 1.064 114 M CA 1.965 57.226 55.300 -0.065 0.000 1.102 114 M CB -1.160 31.409 32.600 -0.051 0.000 1.369 114 M HN 0.483 nan 8.290 nan 0.000 0.408 115 M N -0.036 119.550 119.600 -0.024 0.000 2.108 115 M HA -0.180 4.298 4.480 -0.003 0.000 0.261 115 M C 1.906 178.206 176.300 -0.000 0.000 1.066 115 M CA 1.617 56.905 55.300 -0.019 0.000 1.107 115 M CB -0.050 32.550 32.600 -0.000 0.000 1.356 115 M HN 0.039 nan 8.290 nan 0.000 0.406 116 V N 0.688 120.636 119.914 0.056 0.000 2.427 116 V HA -0.265 3.853 4.120 -0.003 0.000 0.248 116 V C 2.229 178.393 176.094 0.117 0.000 1.051 116 V CA 1.849 64.252 62.300 0.171 0.000 1.048 116 V CB -0.848 31.083 31.823 0.180 0.000 0.666 116 V HN 0.581 nan 8.190 nan 0.000 0.456 117 Q N -0.525 119.268 119.800 -0.012 0.000 2.084 117 Q HA -0.233 4.105 4.340 -0.003 0.000 0.202 117 Q C 2.444 178.391 176.000 -0.087 0.000 0.978 117 Q CA 1.597 57.336 55.803 -0.107 0.000 0.844 117 Q CB -0.226 28.318 28.738 -0.324 0.000 0.898 117 Q HN 0.585 nan 8.270 nan 0.000 0.426 118 E N 1.355 121.500 120.200 -0.091 0.000 2.077 118 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 118 E C 1.698 178.232 176.600 -0.109 0.000 0.989 118 E CA 1.104 57.447 56.400 -0.094 0.000 0.800 118 E CB 0.153 29.798 29.700 -0.091 0.000 0.746 118 E HN 0.240 nan 8.360 nan 0.000 0.452 119 K N 0.313 120.626 120.400 -0.145 0.000 2.097 119 K HA -0.152 4.166 4.320 -0.003 0.000 0.206 119 K C 2.297 178.782 176.600 -0.192 0.000 1.049 119 K CA 0.774 56.867 56.287 -0.322 0.000 0.933 119 K CB -0.231 31.849 32.500 -0.700 0.000 0.717 119 K HN 0.092 nan 8.250 nan 0.000 0.442 120 L N 1.507 122.781 121.223 0.086 0.000 2.046 120 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 120 L C 2.108 179.015 176.870 0.061 0.000 1.077 120 L CA 1.283 56.245 54.840 0.203 0.000 0.747 120 L CB -0.543 41.669 42.059 0.255 0.000 0.896 120 L HN 0.074 nan 8.230 nan 0.000 0.432 121 L N 0.130 121.358 121.223 0.008 0.000 2.042 121 L HA -0.200 4.138 4.340 -0.003 0.000 0.210 121 L C 2.928 179.776 176.870 -0.037 0.000 1.076 121 L CA 2.632 57.469 54.840 -0.005 0.000 0.749 121 L CB -1.157 40.888 42.059 -0.025 0.000 0.893 121 L HN 0.324 nan 8.230 nan 0.000 0.432 122 R N -0.927 119.525 120.500 -0.081 0.000 2.081 122 R HA -0.068 4.270 4.340 -0.003 0.000 0.235 122 R C 2.158 178.382 176.300 -0.126 0.000 1.131 122 R CA 1.988 58.023 56.100 -0.107 0.000 0.960 122 R CB -2.048 28.165 30.300 -0.145 0.000 0.856 122 R HN 0.426 nan 8.270 nan 0.000 0.436 123 V N 1.117 120.927 119.914 -0.173 0.000 2.343 123 V HA -0.220 3.898 4.120 -0.003 0.000 0.247 123 V C 2.532 178.532 176.094 -0.157 0.000 1.051 123 V CA 1.983 64.130 62.300 -0.255 0.000 1.036 123 V CB -0.537 30.946 31.823 -0.566 0.000 0.654 123 V HN 0.543 nan 8.190 nan 0.000 0.451 124 I N -0.110 120.423 120.570 -0.062 0.000 2.226 124 I HA -0.237 3.931 4.170 -0.003 0.000 0.245 124 I C 2.566 178.680 176.117 -0.005 0.000 1.100 124 I CA 1.795 63.099 61.300 0.007 0.000 1.374 124 I CB -0.300 37.735 38.000 0.058 0.000 1.057 124 I HN 0.399 nan 8.210 nan 0.000 0.413 125 E N -0.835 119.354 120.200 -0.019 0.000 2.190 125 E HA -0.140 4.208 4.350 -0.003 0.000 0.191 125 E C 2.031 178.615 176.600 -0.027 0.000 0.978 125 E CA 1.418 57.810 56.400 -0.014 0.000 0.839 125 E CB -0.079 29.615 29.700 -0.011 0.000 0.787 125 E HN 0.731 nan 8.360 nan 0.000 0.473 126 Y N 0.239 120.510 120.300 -0.047 0.000 2.481 126 Y HA 0.397 4.945 4.550 -0.003 0.000 0.258 126 Y C 1.789 177.656 175.900 -0.056 0.000 1.103 126 Y CA 0.218 58.288 58.100 -0.050 0.000 1.287 126 Y CB -0.039 38.384 38.460 -0.062 0.000 1.108 126 Y HN 0.164 nan 8.280 nan 0.000 0.529 127 G N -0.325 108.432 108.800 -0.072 0.000 2.249 127 G HA2 0.245 4.203 3.960 -0.003 0.000 0.273 127 G HA3 0.245 4.203 3.960 -0.003 0.000 0.273 127 G C -0.226 174.624 174.900 -0.084 0.000 1.036 127 G CA 1.085 46.142 45.100 -0.073 0.000 0.824 127 G HN 1.858 nan 8.290 nan 0.000 0.504 128 E N -0.688 119.446 120.200 -0.110 0.000 2.340 128 E HA 0.823 5.171 4.350 -0.003 0.000 0.273 128 E C -0.388 176.134 176.600 -0.130 0.000 0.891 128 E CA -0.691 55.652 56.400 -0.096 0.000 0.757 128 E CB 1.310 30.966 29.700 -0.073 0.000 1.231 128 E HN 0.830 nan 8.360 nan 0.000 0.439 129 L N 1.360 122.526 121.223 -0.094 0.000 2.309 129 L HA 0.720 5.058 4.340 -0.003 0.000 0.282 129 L C 1.036 177.862 176.870 -0.074 0.000 1.036 129 L CA -1.059 53.732 54.840 -0.081 0.000 0.806 129 L CB 1.645 43.706 42.059 0.004 0.000 1.220 129 L HN 0.937 nan 8.230 nan 0.000 0.429 130 E N 1.383 121.520 120.200 -0.105 0.000 2.373 130 E HA 0.638 4.986 4.350 -0.003 0.000 0.267 130 E C -0.034 176.540 176.600 -0.043 0.000 1.032 130 E CA -0.145 56.205 56.400 -0.082 0.000 0.889 130 E CB 0.620 30.254 29.700 -0.110 0.000 0.984 130 E HN 0.683 nan 8.360 nan 0.000 0.425 131 R N 0.757 121.238 120.500 -0.032 0.000 2.502 131 R HA 0.758 5.096 4.340 -0.003 0.000 0.300 131 R C 1.000 177.290 176.300 -0.017 0.000 0.984 131 R CA 0.099 56.190 56.100 -0.015 0.000 0.882 131 R CB 0.202 30.497 30.300 -0.008 0.000 1.180 131 R HN 1.547 nan 8.270 nan 0.000 0.444 132 V N 1.246 121.153 119.914 -0.011 0.000 2.220 132 V HA 0.465 4.583 4.120 -0.003 0.000 0.242 132 V C 1.199 177.287 176.094 -0.011 0.000 1.041 132 V CA 2.170 64.462 62.300 -0.013 0.000 0.990 132 V CB -0.515 31.304 31.823 -0.007 0.000 0.634 132 V HN 1.360 nan 8.190 nan 0.000 0.452 133 G N -2.482 106.314 108.800 -0.006 0.000 2.761 133 G HA2 0.718 4.676 3.960 -0.003 0.000 0.296 133 G HA3 0.718 4.676 3.960 -0.003 0.000 0.296 133 G C -0.573 174.325 174.900 -0.002 0.000 1.416 133 G CA 0.232 45.328 45.100 -0.006 0.000 1.105 133 G HN 2.016 nan 8.290 nan 0.000 0.565 138 L N 0.755 121.969 121.223 -0.016 0.000 2.282 138 L HA 0.679 5.017 4.340 -0.003 0.000 0.288 138 L C 0.896 177.754 176.870 -0.020 0.000 1.033 138 L CA -0.654 54.181 54.840 -0.010 0.000 0.807 138 L CB 1.198 43.260 42.059 0.004 0.000 1.209 138 L HN 0.681 nan 8.230 nan 0.000 0.423 139 Q N 3.265 123.055 119.800 -0.016 0.000 2.261 139 Q HA 0.631 4.969 4.340 -0.003 0.000 0.252 139 Q C -0.439 175.556 176.000 -0.008 0.000 0.915 139 Q CA -0.536 55.255 55.803 -0.020 0.000 0.915 139 Q CB 1.730 30.459 28.738 -0.016 0.000 1.204 139 Q HN 0.598 nan 8.270 nan 0.000 0.421 140 V N -1.037 118.871 119.914 -0.010 0.000 3.007 140 V HA 0.862 4.980 4.120 -0.003 0.000 0.311 140 V C -0.892 175.219 176.094 0.030 0.000 1.120 140 V CA -1.135 61.179 62.300 0.022 0.000 0.980 140 V CB 2.604 34.461 31.823 0.056 0.000 1.033 140 V HN 0.873 nan 8.190 nan 0.000 0.429 141 N N 1.827 120.558 118.700 0.051 0.000 2.746 141 N HA 0.605 5.343 4.740 -0.003 0.000 0.250 141 N C -1.554 174.002 175.510 0.077 0.000 1.146 141 N CA -0.192 52.887 53.050 0.048 0.000 0.828 141 N CB 1.281 39.785 38.487 0.028 0.000 1.158 141 N HN 0.732 nan 8.380 nan 0.000 0.519 142 V N 2.607 122.589 119.914 0.114 0.000 2.638 142 V HA 0.522 4.640 4.120 -0.003 0.000 0.306 142 V C -0.037 176.138 176.094 0.135 0.000 1.052 142 V CA -0.974 61.413 62.300 0.145 0.000 0.885 142 V CB 1.863 33.846 31.823 0.267 0.000 0.999 142 V HN 0.435 nan 8.190 nan 0.000 0.424 143 R N 3.509 124.075 120.500 0.111 0.000 2.221 143 R HA 0.463 4.801 4.340 -0.003 0.000 0.327 143 R C -1.283 175.087 176.300 0.117 0.000 1.033 143 R CA -0.565 55.599 56.100 0.106 0.000 0.887 143 R CB 1.163 31.524 30.300 0.103 0.000 1.057 143 R HN 0.589 nan 8.270 nan 0.000 0.455 144 L N 5.283 126.583 121.223 0.128 0.000 2.295 144 L HA 0.407 4.745 4.340 -0.003 0.000 0.285 144 L C -1.167 175.790 176.870 0.145 0.000 1.035 144 L CA -0.418 54.498 54.840 0.127 0.000 0.806 144 L CB 1.860 44.022 42.059 0.171 0.000 1.214 144 L HN 0.311 nan 8.230 nan 0.000 0.426 145 V N 4.520 124.535 119.914 0.168 0.000 2.483 145 V HA 0.489 4.607 4.120 -0.003 0.000 0.297 145 V C -0.462 175.786 176.094 0.257 0.000 1.027 145 V CA -0.570 61.877 62.300 0.245 0.000 0.855 145 V CB 1.438 33.454 31.823 0.323 0.000 0.995 145 V HN 0.911 nan 8.190 nan 0.000 0.424 146 C N 3.307 122.724 119.300 0.195 0.000 2.595 146 C HA 1.006 5.464 4.460 -0.003 0.000 0.338 146 C C 0.481 175.565 174.990 0.157 0.000 1.219 146 C CA -0.600 58.470 59.018 0.088 0.000 1.811 146 C CB 1.474 29.253 27.740 0.064 0.000 2.313 146 C HN 1.033 nan 8.230 nan 0.000 0.499 147 A N 0.853 123.706 122.820 0.054 0.000 2.475 147 A HA 0.922 5.240 4.320 -0.003 0.000 0.301 147 A C -0.646 176.960 177.584 0.036 0.000 1.059 147 A CA -0.279 51.836 52.037 0.130 0.000 0.710 147 A CB 1.870 21.064 19.000 0.323 0.000 1.288 147 A HN 0.897 nan 8.150 nan 0.000 0.408 148 T N -0.475 114.105 114.554 0.043 0.000 2.802 148 T HA 0.437 4.785 4.350 -0.003 0.000 0.311 148 T C -0.603 174.108 174.700 0.017 0.000 1.405 148 T CA -0.284 61.820 62.100 0.007 0.000 1.016 148 T CB 1.587 70.427 68.868 -0.046 0.000 1.352 148 T HN 0.639 nan 8.240 nan 0.000 0.498 149 N N 0.725 119.430 118.700 0.009 0.000 2.200 149 N HA 0.478 5.216 4.740 -0.003 0.000 0.224 149 N C 0.108 175.611 175.510 -0.012 0.000 1.179 149 N CA 0.069 53.124 53.050 0.008 0.000 0.877 149 N CB 0.493 38.992 38.487 0.021 0.000 1.072 149 N HN 0.766 nan 8.380 nan 0.000 0.519 150 A N -0.339 122.460 122.820 -0.034 0.000 2.272 150 A HA 0.301 4.619 4.320 -0.003 0.000 0.275 150 A C -0.227 177.317 177.584 -0.068 0.000 1.096 150 A CA -0.427 51.581 52.037 -0.048 0.000 0.822 150 A CB 0.216 19.177 19.000 -0.066 0.000 1.088 150 A HN 0.292 nan 8.150 nan 0.000 0.495 151 D N 1.136 121.498 120.400 -0.063 0.000 2.479 151 D HA 0.309 4.947 4.640 -0.003 0.000 0.218 151 D C 0.960 177.198 176.300 -0.104 0.000 1.131 151 D CA -0.133 53.827 54.000 -0.066 0.000 0.916 151 D CB 0.205 40.983 40.800 -0.036 0.000 1.022 151 D HN 0.424 nan 8.370 nan 0.000 0.515 152 L N 3.947 125.065 121.223 -0.176 0.000 2.017 152 L HA -0.070 4.268 4.340 -0.003 0.000 0.208 152 L C -0.561 176.221 176.870 -0.146 0.000 1.073 152 L CA 0.989 55.649 54.840 -0.300 0.000 0.745 152 L CB -1.380 40.366 42.059 -0.522 0.000 0.894 152 L HN 0.322 nan 8.230 nan 0.000 0.432 153 P HA -0.187 nan 4.420 nan 0.000 0.216 153 P C 1.457 178.755 177.300 -0.002 0.000 1.150 153 P CA 1.817 64.905 63.100 -0.020 0.000 0.837 153 P CB 0.000 31.690 31.700 -0.018 0.000 0.786 154 A N -1.164 121.648 122.820 -0.014 0.000 1.930 154 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 154 A C 2.167 179.762 177.584 0.019 0.000 1.175 154 A CA 1.603 53.641 52.037 0.001 0.000 0.627 154 A CB -1.342 17.655 19.000 -0.006 0.000 0.815 154 A HN 0.112 nan 8.150 nan 0.000 0.443 155 M N -0.817 118.794 119.600 0.018 0.000 2.229 155 M HA -0.097 4.381 4.480 -0.003 0.000 0.264 155 M C 2.047 178.417 176.300 0.117 0.000 1.063 155 M CA 0.966 56.306 55.300 0.067 0.000 1.114 155 M CB -0.335 32.310 32.600 0.075 0.000 1.387 155 M HN 0.252 nan 8.290 nan 0.000 0.420 156 V N 1.085 121.072 119.914 0.122 0.000 2.287 156 V HA -0.290 3.828 4.120 -0.003 0.000 0.248 156 V C 1.975 178.117 176.094 0.080 0.000 1.053 156 V CA 1.827 64.208 62.300 0.135 0.000 1.027 156 V CB -0.826 31.074 31.823 0.128 0.000 0.646 156 V HN 0.484 nan 8.190 nan 0.000 0.447 157 N N 0.160 118.893 118.700 0.055 0.000 2.166 157 N HA -0.157 4.581 4.740 -0.003 0.000 0.186 157 N C 1.761 177.293 175.510 0.037 0.000 1.019 157 N CA 1.294 54.367 53.050 0.038 0.000 0.856 157 N CB -0.256 38.247 38.487 0.027 0.000 0.993 157 N HN 0.619 nan 8.380 nan 0.000 0.426 158 E N -0.585 119.641 120.200 0.042 0.000 2.427 158 E HA 0.074 4.422 4.350 -0.003 0.000 0.196 158 E C 0.874 177.499 176.600 0.042 0.000 1.028 158 E CA 0.440 56.864 56.400 0.039 0.000 0.864 158 E CB 0.077 29.800 29.700 0.039 0.000 0.813 158 E HN 0.420 nan 8.360 nan 0.000 0.514 159 G N 1.463 110.295 108.800 0.053 0.000 2.157 159 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.248 159 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.248 159 G C 1.058 175.990 174.900 0.052 0.000 0.979 159 G CA 0.763 45.890 45.100 0.045 0.000 0.650 159 G HN 0.386 nan 8.290 nan 0.000 0.529 160 T N -2.935 111.669 114.554 0.083 0.000 3.069 160 T HA 0.612 4.960 4.350 -0.003 0.000 0.252 160 T C 0.200 175.004 174.700 0.173 0.000 1.053 160 T CA 0.231 62.390 62.100 0.097 0.000 0.964 160 T CB 0.350 69.275 68.868 0.094 0.000 1.005 160 T HN 0.748 nan 8.240 nan 0.000 0.532 161 F N 1.658 121.617 119.950 0.015 0.000 2.581 161 F HA 0.537 5.063 4.527 -0.003 0.000 0.311 161 F C -0.527 175.284 175.800 0.018 0.000 1.113 161 F CA -1.368 56.643 58.000 0.019 0.000 0.935 161 F CB 1.773 40.784 39.000 0.020 0.000 1.232 161 F HN -0.225 nan 8.300 nan 0.000 0.445 162 R N 3.463 123.781 120.500 -0.302 0.000 2.401 162 R HA 0.361 4.699 4.340 -0.003 0.000 0.299 162 R C 0.839 177.175 176.300 0.060 0.000 1.064 162 R CA 0.494 56.517 56.100 -0.129 0.000 1.000 162 R CB 1.039 31.206 30.300 -0.221 0.000 0.973 162 R HN 0.870 nan 8.270 nan 0.000 0.438 163 A N 3.664 126.531 122.820 0.078 0.000 1.902 163 A HA -0.233 4.085 4.320 -0.003 0.000 0.217 163 A C 1.576 179.209 177.584 0.082 0.000 1.181 163 A CA 1.863 53.961 52.037 0.101 0.000 0.623 163 A CB -0.312 18.728 19.000 0.066 0.000 0.818 163 A HN 0.880 nan 8.150 nan 0.000 0.443 164 D N 0.238 120.662 120.400 0.040 0.000 2.117 164 D HA -0.178 4.460 4.640 -0.003 0.000 0.197 164 D C 1.719 178.048 176.300 0.047 0.000 0.987 164 D CA 1.414 55.433 54.000 0.032 0.000 0.829 164 D CB -0.879 39.925 40.800 0.007 0.000 0.961 164 D HN 0.347 nan 8.370 nan 0.000 0.460 165 L N -0.354 120.888 121.223 0.030 0.000 2.046 165 L HA -0.016 4.322 4.340 -0.003 0.000 0.208 165 L C 2.200 179.178 176.870 0.180 0.000 1.077 165 L CA 1.319 56.193 54.840 0.056 0.000 0.747 165 L CB -0.864 41.156 42.059 -0.065 0.000 0.896 165 L HN 0.136 nan 8.230 nan 0.000 0.432 166 L N -0.425 120.960 121.223 0.269 0.000 2.141 166 L HA -0.161 4.177 4.340 -0.003 0.000 0.209 166 L C 1.955 178.916 176.870 0.152 0.000 1.094 166 L CA 1.677 56.682 54.840 0.276 0.000 0.763 166 L CB -0.934 41.289 42.059 0.274 0.000 0.908 166 L HN 0.311 nan 8.230 nan 0.000 0.437 167 D N -0.471 119.999 120.400 0.117 0.000 2.219 167 D HA -0.078 4.560 4.640 -0.003 0.000 0.205 167 D C 1.991 178.346 176.300 0.092 0.000 0.970 167 D CA 1.344 55.395 54.000 0.085 0.000 0.851 167 D CB 0.152 40.991 40.800 0.065 0.000 0.943 167 D HN 0.502 nan 8.370 nan 0.000 0.488 168 A N -0.210 122.671 122.820 0.102 0.000 2.115 168 A HA 0.106 4.424 4.320 -0.003 0.000 0.211 168 A C 1.924 179.588 177.584 0.134 0.000 1.169 168 A CA 0.007 52.107 52.037 0.105 0.000 0.787 168 A CB -0.083 18.966 19.000 0.082 0.000 0.858 168 A HN 0.195 nan 8.150 nan 0.000 0.474 169 L N -0.449 120.863 121.223 0.148 0.000 2.095 169 L HA 0.301 4.639 4.340 -0.003 0.000 0.204 169 L C 1.552 178.523 176.870 0.168 0.000 1.080 169 L CA 1.833 56.772 54.840 0.165 0.000 0.759 169 L CB -0.245 41.932 42.059 0.197 0.000 0.914 169 L HN 0.208 nan 8.230 nan 0.000 0.439 170 A N -0.865 122.042 122.820 0.146 0.000 3.157 170 A HA 0.157 4.475 4.320 -0.003 0.000 0.276 170 A C 1.052 178.711 177.584 0.126 0.000 1.524 170 A CA -0.456 51.653 52.037 0.119 0.000 1.236 170 A CB -1.443 17.598 19.000 0.068 0.000 1.173 170 A HN 0.507 nan 8.150 nan 0.000 0.595 171 F N 0.963 120.946 119.950 0.055 0.000 2.091 171 F HA -0.110 4.415 4.527 -0.004 0.000 0.299 171 F C 0.454 176.278 175.800 0.039 0.000 1.103 171 F CA 2.210 60.238 58.000 0.046 0.000 1.228 171 F CB 0.262 39.292 39.000 0.049 0.000 0.984 171 F HN 0.416 nan 8.300 nan 0.000 0.477 172 D N -1.343 119.081 120.400 0.039 0.000 2.583 172 D HA 0.401 5.039 4.640 -0.003 0.000 0.248 172 D C -1.650 174.673 176.300 0.040 0.000 1.209 172 D CA -0.319 53.635 54.000 -0.076 0.000 0.848 172 D CB 2.531 43.266 40.800 -0.107 0.000 1.431 172 D HN -0.198 nan 8.370 nan 0.000 0.436 173 V N 1.390 121.308 119.914 0.007 0.000 2.487 173 V HA 0.440 4.558 4.120 -0.003 0.000 0.298 173 V C -0.213 175.895 176.094 0.024 0.000 1.028 173 V CA -0.787 61.528 62.300 0.025 0.000 0.860 173 V CB 1.814 33.640 31.823 0.005 0.000 0.991 173 V HN 0.378 nan 8.190 nan 0.000 0.427 174 V N 5.316 125.253 119.914 0.039 0.000 2.350 174 V HA 0.392 4.510 4.120 -0.003 0.000 0.276 174 V C -0.092 176.020 176.094 0.030 0.000 1.028 174 V CA -0.487 61.829 62.300 0.027 0.000 0.860 174 V CB 1.322 33.163 31.823 0.031 0.000 0.990 174 V HN 0.910 nan 8.190 nan 0.000 0.453 175 Q N 5.159 124.971 119.800 0.020 0.000 2.372 175 Q HA 0.535 4.873 4.340 -0.003 0.000 0.259 175 Q C -1.005 175.020 176.000 0.043 0.000 0.993 175 Q CA -0.422 55.399 55.803 0.030 0.000 0.854 175 Q CB 2.076 30.826 28.738 0.020 0.000 1.231 175 Q HN 0.639 nan 8.270 nan 0.000 0.462 176 L N 5.331 126.594 121.223 0.067 0.000 2.319 176 L HA 0.362 4.700 4.340 -0.003 0.000 0.280 176 L C -1.872 175.061 176.870 0.104 0.000 1.099 176 L CA -1.989 52.916 54.840 0.109 0.000 0.828 176 L CB 0.158 42.300 42.059 0.138 0.000 1.150 176 L HN 0.307 nan 8.230 nan 0.000 0.442 177 P HA 0.187 nan 4.420 nan 0.000 0.271 177 P C -2.549 174.798 177.300 0.078 0.000 1.216 177 P CA -1.293 61.863 63.100 0.093 0.000 0.771 177 P CB 0.258 32.020 31.700 0.102 0.000 0.864 178 P HA 0.121 nan 4.420 nan 0.000 0.272 178 P C 1.262 178.583 177.300 0.035 0.000 1.230 178 P CA -0.370 62.758 63.100 0.046 0.000 0.788 178 P CB 1.214 32.941 31.700 0.044 0.000 0.949 179 L N 1.703 122.940 121.223 0.023 0.000 2.079 179 L HA -0.212 4.126 4.340 -0.003 0.000 0.210 179 L C 2.866 179.761 176.870 0.041 0.000 1.081 179 L CA 1.732 56.563 54.840 -0.015 0.000 0.752 179 L CB -0.402 41.610 42.059 -0.077 0.000 0.896 179 L HN 0.493 nan 8.230 nan 0.000 0.433 180 R N -0.043 120.519 120.500 0.103 0.000 2.200 180 R HA -0.196 4.142 4.340 -0.003 0.000 0.234 180 R C 1.238 177.575 176.300 0.062 0.000 1.127 180 R CA 1.646 57.813 56.100 0.111 0.000 0.989 180 R CB -0.503 29.846 30.300 0.081 0.000 0.869 180 R HN 0.470 nan 8.270 nan 0.000 0.459 181 E N 0.565 120.792 120.200 0.044 0.000 2.479 181 E HA 0.089 4.437 4.350 -0.003 0.000 0.193 181 E C 0.198 176.816 176.600 0.030 0.000 1.049 181 E CA -0.032 56.389 56.400 0.035 0.000 0.870 181 E CB 0.441 30.161 29.700 0.034 0.000 0.944 181 E HN 0.312 nan 8.360 nan 0.000 0.492 182 R N 0.682 121.195 120.500 0.021 0.000 2.834 182 R HA 0.167 4.505 4.340 -0.003 0.000 0.362 182 R C 0.398 176.693 176.300 -0.008 0.000 1.147 182 R CA -0.065 56.038 56.100 0.004 0.000 1.125 182 R CB 0.377 30.664 30.300 -0.021 0.000 1.361 182 R HN 0.133 nan 8.270 nan 0.000 0.598 183 E N 0.925 121.133 120.200 0.013 0.000 2.147 183 E HA -0.243 4.105 4.350 -0.003 0.000 0.199 183 E C 1.643 178.240 176.600 -0.004 0.000 1.005 183 E CA 2.207 58.618 56.400 0.018 0.000 0.810 183 E CB 0.125 29.845 29.700 0.033 0.000 0.736 183 E HN 0.365 nan 8.360 nan 0.000 0.460 184 S N 1.189 116.886 115.700 -0.006 0.000 2.387 184 S HA -0.212 4.256 4.470 -0.003 0.000 0.230 184 S C 1.530 176.106 174.600 -0.040 0.000 1.035 184 S CA 1.476 59.667 58.200 -0.015 0.000 1.014 184 S CB -0.153 63.043 63.200 -0.007 0.000 0.836 184 S HN 0.154 nan 8.310 nan 0.000 0.466 185 D N 1.125 121.488 120.400 -0.063 0.000 2.289 185 D HA 0.221 4.859 4.640 -0.003 0.000 0.207 185 D C 1.774 177.991 176.300 -0.137 0.000 0.966 185 D CA 0.328 54.261 54.000 -0.111 0.000 0.868 185 D CB -0.188 40.523 40.800 -0.149 0.000 0.943 185 D HN 0.437 nan 8.370 nan 0.000 0.514 186 I N 0.491 120.990 120.570 -0.119 0.000 2.142 186 I HA -0.268 3.900 4.170 -0.003 0.000 0.240 186 I C 2.237 178.265 176.117 -0.147 0.000 1.078 186 I CA 0.862 62.065 61.300 -0.163 0.000 1.343 186 I CB -0.080 37.859 38.000 -0.103 0.000 1.046 186 I HN -0.022 nan 8.210 nan 0.000 0.405 187 M N -0.294 119.248 119.600 -0.096 0.000 2.229 187 M HA -0.128 4.350 4.480 -0.003 0.000 0.264 187 M C 2.307 178.587 176.300 -0.033 0.000 1.063 187 M CA 1.468 56.719 55.300 -0.082 0.000 1.114 187 M CB -1.256 31.325 32.600 -0.032 0.000 1.387 187 M HN 0.244 nan 8.290 nan 0.000 0.420 188 L N 0.501 121.691 121.223 -0.054 0.000 2.017 188 L HA -0.151 4.188 4.340 -0.003 0.000 0.208 188 L C 2.223 179.024 176.870 -0.114 0.000 1.073 188 L CA 1.903 56.706 54.840 -0.061 0.000 0.745 188 L CB -0.484 41.523 42.059 -0.088 0.000 0.894 188 L HN 0.223 nan 8.230 nan 0.000 0.432 189 M N -1.201 118.278 119.600 -0.201 0.000 2.254 189 M HA -0.074 4.404 4.480 -0.003 0.000 0.265 189 M C 2.271 178.413 176.300 -0.263 0.000 1.066 189 M CA 1.322 56.406 55.300 -0.360 0.000 1.123 189 M CB -0.447 31.932 32.600 -0.368 0.000 1.388 189 M HN 0.460 nan 8.290 nan 0.000 0.425 190 A N 0.354 123.122 122.820 -0.086 0.000 1.902 190 A HA -0.230 4.088 4.320 -0.003 0.000 0.217 190 A C 1.987 179.676 177.584 0.175 0.000 1.181 190 A CA 2.051 54.120 52.037 0.052 0.000 0.623 190 A CB -0.776 18.131 19.000 -0.156 0.000 0.818 190 A HN 0.572 nan 8.150 nan 0.000 0.443 191 E N -1.725 118.580 120.200 0.175 0.000 2.106 191 E HA -0.233 4.115 4.350 -0.003 0.000 0.192 191 E C 1.834 178.379 176.600 -0.092 0.000 0.984 191 E CA 1.321 57.790 56.400 0.115 0.000 0.806 191 E CB -0.324 29.498 29.700 0.203 0.000 0.750 191 E HN 0.715 nan 8.360 nan 0.000 0.458 192 Y N 0.181 120.350 120.300 -0.219 0.000 2.128 192 Y HA -0.237 4.311 4.550 -0.004 0.000 0.284 192 Y C 1.761 177.515 175.900 -0.243 0.000 1.154 192 Y CA 2.115 60.040 58.100 -0.291 0.000 1.149 192 Y CB -0.475 37.707 38.460 -0.464 0.000 0.976 192 Y HN 0.052 nan 8.280 nan 0.000 0.505 193 F N -0.404 119.524 119.950 -0.037 0.000 2.234 193 F HA -0.139 4.386 4.527 -0.003 0.000 0.299 193 F C 2.553 178.224 175.800 -0.216 0.000 1.087 193 F CA 0.459 58.392 58.000 -0.112 0.000 1.340 193 F CB -0.516 38.477 39.000 -0.011 0.000 1.031 193 F HN 0.178 nan 8.300 nan 0.000 0.500 194 A N 0.631 123.366 122.820 -0.141 0.000 1.898 194 A HA -0.129 4.189 4.320 -0.003 0.000 0.216 194 A C 2.117 179.432 177.584 -0.448 0.000 1.181 194 A CA 1.347 53.118 52.037 -0.443 0.000 0.620 194 A CB -0.956 17.353 19.000 -1.152 0.000 0.819 194 A HN 0.384 nan 8.150 nan 0.000 0.442 195 I N -0.446 119.863 120.570 -0.435 0.000 2.286 195 I HA -0.258 3.910 4.170 -0.003 0.000 0.248 195 I C 2.651 178.648 176.117 -0.201 0.000 1.115 195 I CA 1.054 62.202 61.300 -0.253 0.000 1.392 195 I CB -0.276 37.595 38.000 -0.215 0.000 1.065 195 I HN 0.328 nan 8.210 nan 0.000 0.418 196 Q N -0.249 119.390 119.800 -0.268 0.000 2.079 196 Q HA -0.208 4.130 4.340 -0.003 0.000 0.200 196 Q C 2.188 178.133 176.000 -0.093 0.000 0.974 196 Q CA 1.521 57.203 55.803 -0.201 0.000 0.840 196 Q CB -0.418 28.178 28.738 -0.237 0.000 0.898 196 Q HN 0.412 nan 8.270 nan 0.000 0.430 197 M N 0.023 119.583 119.600 -0.068 0.000 2.175 197 M HA -0.095 4.383 4.480 -0.003 0.000 0.264 197 M C 2.080 178.384 176.300 0.007 0.000 1.063 197 M CA 1.223 56.514 55.300 -0.015 0.000 1.119 197 M CB -0.491 32.116 32.600 0.012 0.000 1.377 197 M HN 0.183 nan 8.290 nan 0.000 0.415 198 C N 0.115 119.413 119.300 -0.003 0.000 2.413 198 C HA -0.114 4.344 4.460 -0.003 0.000 0.276 198 C C 2.676 177.675 174.990 0.016 0.000 1.248 198 C CA 0.741 59.780 59.018 0.036 0.000 1.742 198 C CB -1.167 26.612 27.740 0.064 0.000 2.017 198 C HN 0.500 nan 8.230 nan 0.000 0.481 199 R N 0.891 121.384 120.500 -0.012 0.000 2.081 199 R HA -0.114 4.224 4.340 -0.003 0.000 0.235 199 R C 2.031 178.328 176.300 -0.004 0.000 1.131 199 R CA 1.296 57.388 56.100 -0.014 0.000 0.960 199 R CB -1.029 29.251 30.300 -0.033 0.000 0.856 199 R HN 0.700 nan 8.270 nan 0.000 0.436 200 E N 0.963 121.160 120.200 -0.005 0.000 2.077 200 E HA -0.147 4.201 4.350 -0.003 0.000 0.193 200 E C 1.597 178.206 176.600 0.015 0.000 0.989 200 E CA 1.331 57.731 56.400 0.001 0.000 0.800 200 E CB -0.021 29.676 29.700 -0.004 0.000 0.746 200 E HN 0.474 nan 8.360 nan 0.000 0.452 201 I N -2.770 117.820 120.570 0.033 0.000 3.904 201 I HA 0.226 4.394 4.170 -0.003 0.000 0.333 201 I C -0.256 175.885 176.117 0.041 0.000 1.361 201 I CA -0.259 61.072 61.300 0.052 0.000 1.116 201 I CB 0.170 38.228 38.000 0.097 0.000 1.028 201 I HN -0.071 nan 8.210 nan 0.000 0.398 202 K N 1.295 121.710 120.400 0.026 0.000 3.129 202 K HA -0.123 4.195 4.320 -0.003 0.000 0.273 202 K C -0.349 176.263 176.600 0.019 0.000 1.123 202 K CA 0.413 56.711 56.287 0.018 0.000 0.800 202 K CB -1.878 30.630 32.500 0.014 0.000 1.238 202 K HN 0.511 nan 8.250 nan 0.000 0.492 203 L N 1.264 122.505 121.223 0.029 0.000 2.380 203 L HA 0.108 4.446 4.340 -0.003 0.000 0.273 203 L C -0.443 176.439 176.870 0.020 0.000 1.138 203 L CA -1.622 53.234 54.840 0.028 0.000 0.832 203 L CB 0.404 42.495 42.059 0.054 0.000 1.124 203 L HN -0.034 nan 8.230 nan 0.000 0.454 204 P HA -0.065 nan 4.420 nan 0.000 0.221 204 P C -0.186 177.117 177.300 0.005 0.000 1.150 204 P CA 0.896 63.995 63.100 -0.001 0.000 0.800 204 P CB 0.539 32.230 31.700 -0.015 0.000 0.787 205 L N -1.949 119.282 121.223 0.013 0.000 2.545 205 L HA 0.439 4.777 4.340 -0.003 0.000 0.258 205 L C -1.379 175.526 176.870 0.058 0.000 0.942 205 L CA -1.298 53.554 54.840 0.021 0.000 0.855 205 L CB 1.828 43.874 42.059 -0.021 0.000 1.374 205 L HN -0.285 nan 8.230 nan 0.000 0.411 206 F N 6.894 126.805 119.950 -0.065 0.000 2.471 206 F HA 0.495 5.021 4.527 -0.003 0.000 0.365 206 F C -1.386 174.349 175.800 -0.109 0.000 1.095 206 F CA -1.975 55.966 58.000 -0.099 0.000 1.174 206 F CB 0.748 39.667 39.000 -0.136 0.000 1.105 206 F HN 0.440 nan 8.300 nan 0.000 0.535 207 P HA 0.235 nan 4.420 nan 0.000 0.253 207 P C 0.261 177.087 177.300 -0.790 0.000 1.260 207 P CA 0.759 63.525 63.100 -0.556 0.000 0.800 207 P CB -0.191 31.349 31.700 -0.268 0.000 1.162 208 G N 0.366 108.187 108.800 -1.631 0.000 2.712 208 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.683 208 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.683 208 G C -1.195 173.219 174.900 -0.811 0.000 1.320 208 G CA -1.010 43.453 45.100 -1.061 0.000 0.847 208 G HN 0.079 nan 8.290 nan 0.000 0.553 209 F N 1.252 121.157 119.950 -0.074 0.000 2.436 209 F HA 0.589 5.114 4.527 -0.003 0.000 0.340 209 F C 1.485 177.282 175.800 -0.005 0.000 1.113 209 F CA 0.058 58.075 58.000 0.028 0.000 1.022 209 F CB 2.062 41.145 39.000 0.139 0.000 1.128 209 F HN 0.769 nan 8.300 nan 0.000 0.466 210 T N -1.435 113.218 114.554 0.166 0.000 2.802 210 T HA 0.040 4.388 4.350 -0.003 0.000 0.305 210 T C 1.103 175.872 174.700 0.115 0.000 1.053 210 T CA -0.446 61.716 62.100 0.103 0.000 1.058 210 T CB 1.039 69.947 68.868 0.067 0.000 0.988 210 T HN 0.725 nan 8.240 nan 0.000 0.539 211 E N 0.550 120.797 120.200 0.077 0.000 2.118 211 E HA -0.188 4.160 4.350 -0.003 0.000 0.195 211 E C 2.336 178.970 176.600 0.056 0.000 0.992 211 E CA 1.487 57.926 56.400 0.064 0.000 0.804 211 E CB -0.225 29.503 29.700 0.046 0.000 0.741 211 E HN 0.731 nan 8.360 nan 0.000 0.458 212 R N -0.313 120.218 120.500 0.051 0.000 2.091 212 R HA -0.181 4.157 4.340 -0.003 0.000 0.238 212 R C 2.182 178.512 176.300 0.051 0.000 1.136 212 R CA 1.570 57.696 56.100 0.043 0.000 0.959 212 R CB -0.437 29.885 30.300 0.036 0.000 0.856 212 R HN 0.257 nan 8.270 nan 0.000 0.437 213 A N 0.931 123.799 122.820 0.080 0.000 1.902 213 A HA -0.171 4.147 4.320 -0.003 0.000 0.217 213 A C 2.184 179.790 177.584 0.037 0.000 1.181 213 A CA 1.537 53.632 52.037 0.097 0.000 0.623 213 A CB -0.428 18.704 19.000 0.219 0.000 0.818 213 A HN 0.375 nan 8.150 nan 0.000 0.443 214 R N -0.336 120.184 120.500 0.033 0.000 2.081 214 R HA -0.122 4.216 4.340 -0.003 0.000 0.235 214 R C 2.139 178.451 176.300 0.020 0.000 1.131 214 R CA 1.601 57.694 56.100 -0.011 0.000 0.960 214 R CB -0.312 30.003 30.300 0.025 0.000 0.856 214 R HN 0.687 nan 8.270 nan 0.000 0.436 215 E N -0.453 119.767 120.200 0.033 0.000 2.077 215 E HA -0.158 4.190 4.350 -0.003 0.000 0.193 215 E C 1.864 178.488 176.600 0.040 0.000 0.989 215 E CA 1.685 58.107 56.400 0.036 0.000 0.800 215 E CB -0.019 29.698 29.700 0.029 0.000 0.746 215 E HN 0.307 nan 8.360 nan 0.000 0.452 216 T N 1.492 116.066 114.554 0.032 0.000 2.708 216 T HA -0.121 4.227 4.350 -0.003 0.000 0.266 216 T C 1.973 176.711 174.700 0.063 0.000 1.037 216 T CA 0.870 62.980 62.100 0.017 0.000 1.146 216 T CB -0.207 68.660 68.868 -0.001 0.000 0.865 216 T HN 0.076 nan 8.240 nan 0.000 0.435 217 L N 0.211 121.504 121.223 0.116 0.000 2.083 217 L HA -0.000 4.338 4.340 -0.003 0.000 0.209 217 L C 2.286 179.379 176.870 0.372 0.000 1.083 217 L CA 1.151 56.170 54.840 0.300 0.000 0.752 217 L CB -0.453 41.682 42.059 0.127 0.000 0.899 217 L HN 0.236 nan 8.230 nan 0.000 0.433 218 L N -1.242 120.094 121.223 0.190 0.000 2.477 218 L HA 0.009 4.347 4.340 -0.003 0.000 0.220 218 L C 1.773 178.727 176.870 0.139 0.000 1.106 218 L CA 0.571 55.514 54.840 0.172 0.000 0.851 218 L CB -0.260 41.852 42.059 0.088 0.000 0.994 218 L HN 0.288 nan 8.230 nan 0.000 0.462 219 N N -1.311 117.451 118.700 0.104 0.000 2.395 219 N HA -0.083 4.655 4.740 -0.003 0.000 0.175 219 N C 0.247 175.781 175.510 0.040 0.000 1.029 219 N CA -0.125 52.961 53.050 0.059 0.000 0.897 219 N CB 0.343 38.853 38.487 0.039 0.000 0.991 219 N HN 0.076 nan 8.380 nan 0.000 0.441 220 Y N 2.215 122.410 120.300 -0.175 0.000 2.397 220 Y HA 0.059 4.607 4.550 -0.004 0.000 0.335 220 Y C 1.325 176.976 175.900 -0.414 0.000 1.213 220 Y CA -0.212 57.639 58.100 -0.415 0.000 1.391 220 Y CB 0.567 38.523 38.460 -0.840 0.000 1.293 220 Y HN -0.199 nan 8.280 nan 0.000 0.557 221 R N 3.622 123.588 120.500 -0.890 0.000 2.276 221 R HA -0.043 4.295 4.340 -0.003 0.000 0.203 221 R C -0.416 175.570 176.300 -0.523 0.000 1.017 221 R CA 0.623 56.388 56.100 -0.558 0.000 1.010 221 R CB -0.202 29.867 30.300 -0.385 0.000 0.900 221 R HN 0.928 nan 8.270 nan 0.000 0.469 222 W N -0.125 120.623 121.300 -0.920 0.000 6.562 222 W HA -0.145 4.513 4.660 -0.004 0.000 0.418 222 W C -1.619 174.761 176.519 -0.233 0.000 1.645 222 W CA -0.399 56.707 57.345 -0.398 0.000 1.086 222 W CB -0.957 28.439 29.460 -0.106 0.000 2.865 222 W HN 0.236 nan 8.180 nan 0.000 1.517 223 P HA -0.153 nan 4.420 nan 0.000 0.221 223 P C 1.604 178.948 177.300 0.074 0.000 1.145 223 P CA 2.463 65.549 63.100 -0.023 0.000 0.795 223 P CB 0.102 31.773 31.700 -0.048 0.000 0.775 224 G N -1.681 107.209 108.800 0.151 0.000 3.042 224 G HA2 0.020 3.978 3.960 -0.003 0.000 0.212 224 G HA3 0.020 3.978 3.960 -0.003 0.000 0.212 224 G C 0.684 175.678 174.900 0.156 0.000 1.166 224 G CA -0.158 45.037 45.100 0.158 0.000 0.767 224 G HN 0.137 nan 8.290 nan 0.000 0.546 225 N N -0.122 118.692 118.700 0.190 0.000 1.188 225 N HA -0.252 4.486 4.740 -0.003 0.000 0.128 225 N C 1.339 176.858 175.510 0.014 0.000 0.759 225 N CA 1.668 54.782 53.050 0.107 0.000 0.905 225 N CB -1.040 37.484 38.487 0.061 0.000 1.156 225 N HN 0.016 nan 8.380 nan 0.000 0.553 226 I N 1.892 122.448 120.570 -0.023 0.000 2.315 226 I HA -0.122 4.046 4.170 -0.003 0.000 0.248 226 I C 2.739 178.810 176.117 -0.077 0.000 1.117 226 I CA 1.293 62.568 61.300 -0.042 0.000 1.404 226 I CB -1.141 36.854 38.000 -0.009 0.000 1.071 226 I HN 0.491 nan 8.210 nan 0.000 0.419 227 R N 1.228 121.705 120.500 -0.039 0.000 2.083 227 R HA -0.229 4.109 4.340 -0.003 0.000 0.237 227 R C 2.263 178.533 176.300 -0.049 0.000 1.137 227 R CA 2.027 58.092 56.100 -0.059 0.000 0.951 227 R CB -0.218 30.082 30.300 0.001 0.000 0.851 227 R HN 0.398 nan 8.270 nan 0.000 0.434 228 E N 0.080 120.319 120.200 0.064 0.000 2.072 228 E HA -0.199 4.149 4.350 -0.003 0.000 0.191 228 E C 2.041 178.761 176.600 0.201 0.000 0.985 228 E CA 1.008 57.527 56.400 0.199 0.000 0.801 228 E CB -0.055 29.880 29.700 0.392 0.000 0.750 228 E HN 0.291 nan 8.360 nan 0.000 0.452 229 L N 1.778 122.981 121.223 -0.034 0.000 2.017 229 L HA -0.194 4.144 4.340 -0.003 0.000 0.208 229 L C 2.338 179.074 176.870 -0.222 0.000 1.073 229 L CA 2.041 56.669 54.840 -0.352 0.000 0.745 229 L CB -0.504 41.177 42.059 -0.629 0.000 0.894 229 L HN -0.001 nan 8.230 nan 0.000 0.432 230 K N -0.558 119.546 120.400 -0.493 0.000 2.009 230 K HA -0.277 4.041 4.320 -0.003 0.000 0.210 230 K C 2.119 178.518 176.600 -0.335 0.000 1.049 230 K CA 1.925 57.685 56.287 -0.878 0.000 0.929 230 K CB -0.320 31.409 32.500 -1.286 0.000 0.714 230 K HN 0.446 nan 8.250 nan 0.000 0.440 231 N N 0.097 118.688 118.700 -0.181 0.000 2.043 231 N HA -0.176 4.562 4.740 -0.003 0.000 0.193 231 N C 1.661 177.181 175.510 0.017 0.000 1.037 231 N CA 1.882 54.896 53.050 -0.059 0.000 0.851 231 N CB -0.184 38.296 38.487 -0.012 0.000 1.027 231 N HN 0.051 nan 8.380 nan 0.000 0.422 232 V N -0.280 119.691 119.914 0.094 0.000 2.287 232 V HA -0.221 3.897 4.120 -0.003 0.000 0.248 232 V C 2.286 178.469 176.094 0.148 0.000 1.053 232 V CA 1.629 64.024 62.300 0.159 0.000 1.027 232 V CB -0.575 31.445 31.823 0.328 0.000 0.646 232 V HN 0.228 nan 8.190 nan 0.000 0.447 233 V N -0.385 119.610 119.914 0.134 0.000 2.358 233 V HA -0.222 3.896 4.120 -0.003 0.000 0.246 233 V C 2.418 178.589 176.094 0.128 0.000 1.047 233 V CA 1.933 64.336 62.300 0.171 0.000 1.035 233 V CB -0.617 31.326 31.823 0.201 0.000 0.658 233 V HN 0.615 nan 8.190 nan 0.000 0.452 234 E N 0.050 120.288 120.200 0.062 0.000 2.051 234 E HA -0.278 4.070 4.350 -0.003 0.000 0.192 234 E C 2.409 179.077 176.600 0.113 0.000 0.991 234 E CA 1.477 57.911 56.400 0.056 0.000 0.799 234 E CB -0.249 29.446 29.700 -0.008 0.000 0.748 234 E HN 0.474 nan 8.360 nan 0.000 0.449 235 R N 0.894 121.457 120.500 0.105 0.000 2.091 235 R HA -0.137 4.201 4.340 -0.003 0.000 0.238 235 R C 2.351 178.780 176.300 0.215 0.000 1.136 235 R CA 1.795 57.996 56.100 0.168 0.000 0.959 235 R CB -0.089 30.275 30.300 0.106 0.000 0.856 235 R HN -0.017 nan 8.270 nan 0.000 0.437 236 S N 0.042 115.845 115.700 0.171 0.000 2.368 236 S HA -0.108 4.360 4.470 -0.003 0.000 0.225 236 S C 1.943 176.655 174.600 0.187 0.000 1.030 236 S CA 1.374 59.675 58.200 0.169 0.000 0.999 236 S CB -0.159 63.153 63.200 0.188 0.000 0.844 236 S HN 0.182 nan 8.310 nan 0.000 0.459 237 V N 1.007 121.038 119.914 0.196 0.000 2.295 237 V HA -0.205 3.913 4.120 -0.003 0.000 0.246 237 V C 2.034 178.254 176.094 0.210 0.000 1.049 237 V CA 2.054 64.479 62.300 0.208 0.000 1.024 237 V CB -0.812 31.103 31.823 0.153 0.000 0.648 237 V HN 0.635 nan 8.190 nan 0.000 0.447 238 Y N 1.351 121.708 120.300 0.095 0.000 2.145 238 Y HA -0.195 4.353 4.550 -0.003 0.000 0.286 238 Y C 2.683 178.628 175.900 0.074 0.000 1.145 238 Y CA 1.652 59.793 58.100 0.067 0.000 1.148 238 Y CB -0.332 38.150 38.460 0.036 0.000 0.981 238 Y HN 0.028 nan 8.280 nan 0.000 0.507 239 R N -0.832 119.521 120.500 -0.244 0.000 2.096 239 R HA -0.190 4.148 4.340 -0.003 0.000 0.235 239 R C 2.125 178.346 176.300 -0.132 0.000 1.127 239 R CA 1.624 57.543 56.100 -0.302 0.000 0.968 239 R CB -0.870 29.401 30.300 -0.049 0.000 0.861 239 R HN 0.517 nan 8.270 nan 0.000 0.440 240 H N -0.275 118.742 119.070 -0.089 0.000 2.276 240 H HA -0.046 4.508 4.556 -0.003 0.000 0.301 240 H C 1.147 176.448 175.328 -0.046 0.000 1.073 240 H CA 2.059 58.089 56.048 -0.031 0.000 1.311 240 H CB -0.363 29.420 29.762 0.034 0.000 1.379 240 H HN 0.405 nan 8.280 nan 0.000 0.494 241 G N -0.446 108.329 108.800 -0.041 0.000 2.160 241 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.251 241 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.251 241 G C 0.342 175.168 174.900 -0.124 0.000 1.008 241 G CA 0.984 46.024 45.100 -0.101 0.000 0.724 241 G HN 0.831 nan 8.290 nan 0.000 0.514 242 T N -1.973 112.476 114.554 -0.174 0.000 2.889 242 T HA 0.610 4.958 4.350 -0.003 0.000 0.315 242 T C 0.883 175.560 174.700 -0.039 0.000 1.291 242 T CA 0.627 62.644 62.100 -0.139 0.000 1.028 242 T CB 1.487 70.238 68.868 -0.194 0.000 1.235 242 T HN 0.278 nan 8.240 nan 0.000 0.491 243 S N 1.646 117.318 115.700 -0.047 0.000 2.556 243 S HA 0.105 4.573 4.470 -0.003 0.000 0.216 243 S C 0.954 175.480 174.600 -0.123 0.000 0.970 243 S CA -0.141 58.029 58.200 -0.049 0.000 0.912 243 S CB 0.072 63.242 63.200 -0.049 0.000 0.790 243 S HN 0.665 nan 8.310 nan 0.000 0.504 244 D N 0.485 120.760 120.400 -0.208 0.000 2.289 244 D HA 0.106 4.744 4.640 -0.003 0.000 0.207 244 D C -0.330 175.563 176.300 -0.678 0.000 0.966 244 D CA 0.921 54.632 54.000 -0.480 0.000 0.868 244 D CB 0.252 40.651 40.800 -0.669 0.000 0.943 244 D HN 0.413 nan 8.370 nan 0.000 0.514 245 Y N -0.685 119.618 120.300 0.005 0.000 2.534 245 Y HA 0.305 4.853 4.550 -0.003 0.000 0.345 245 Y C -2.167 173.794 175.900 0.101 0.000 1.031 245 Y CA -2.525 55.601 58.100 0.043 0.000 1.022 245 Y CB 2.078 40.580 38.460 0.069 0.000 1.292 245 Y HN -0.270 nan 8.280 nan 0.000 0.459 246 P HA -0.014 nan 4.420 nan 0.000 0.269 246 P C -0.609 176.581 177.300 -0.182 0.000 1.209 246 P CA -0.199 62.855 63.100 -0.077 0.000 0.776 246 P CB 1.196 32.854 31.700 -0.071 0.000 0.876 247 L N 2.418 123.348 121.223 -0.489 0.000 2.477 247 L HA 0.084 4.422 4.340 -0.003 0.000 0.272 247 L C 0.824 177.593 176.870 -0.168 0.000 1.157 247 L CA 0.897 55.334 54.840 -0.672 0.000 0.889 247 L CB -0.636 41.190 42.059 -0.389 0.000 1.158 247 L HN 0.316 nan 8.230 nan 0.000 0.473 248 D N 1.468 121.802 120.400 -0.110 0.000 2.470 248 D HA 0.036 4.674 4.640 -0.003 0.000 0.238 248 D C -0.402 175.928 176.300 0.050 0.000 1.054 248 D CA 0.213 54.225 54.000 0.020 0.000 0.896 248 D CB 0.424 41.239 40.800 0.025 0.000 1.118 248 D HN 0.607 nan 8.370 nan 0.000 0.497 249 D N 0.834 121.262 120.400 0.047 0.000 2.412 249 D HA 0.167 4.805 4.640 -0.003 0.000 0.224 249 D C -0.655 175.691 176.300 0.077 0.000 1.093 249 D CA -0.436 53.597 54.000 0.057 0.000 0.850 249 D CB 0.465 41.299 40.800 0.055 0.000 1.046 249 D HN 0.028 nan 8.370 nan 0.000 0.507 250 I N 5.196 125.810 120.570 0.073 0.000 2.312 250 I HA 0.153 4.321 4.170 -0.003 0.000 0.291 250 I C 0.203 176.338 176.117 0.030 0.000 1.031 250 I CA -0.627 60.725 61.300 0.086 0.000 1.293 250 I CB 0.991 39.042 38.000 0.086 0.000 1.403 250 I HN 0.304 nan 8.210 nan 0.000 0.484 251 I N 7.783 128.381 120.570 0.046 0.000 2.224 251 I HA 0.165 4.333 4.170 -0.003 0.000 0.293 251 I C 1.525 177.629 176.117 -0.021 0.000 1.155 251 I CA 0.009 61.317 61.300 0.012 0.000 1.297 251 I CB 0.058 38.083 38.000 0.041 0.000 1.487 251 I HN 0.534 nan 8.210 nan 0.000 0.564 252 I N 1.996 122.496 120.570 -0.117 0.000 2.226 252 I HA -0.179 3.989 4.170 -0.003 0.000 0.245 252 I C 0.785 176.835 176.117 -0.113 0.000 1.100 252 I CA 1.443 62.601 61.300 -0.236 0.000 1.374 252 I CB 0.070 37.718 38.000 -0.587 0.000 1.057 252 I HN 0.447 nan 8.210 nan 0.000 0.413 253 D N 1.012 121.375 120.400 -0.062 0.000 2.453 253 D HA 0.167 4.805 4.640 -0.003 0.000 0.238 253 D C -1.761 174.567 176.300 0.046 0.000 1.088 253 D CA -2.471 51.554 54.000 0.042 0.000 0.854 253 D CB 1.449 42.279 40.800 0.050 0.000 1.076 253 D HN -0.034 nan 8.370 nan 0.000 0.533 254 P HA -0.012 nan 4.420 nan 0.000 0.233 254 P C 1.137 178.322 177.300 -0.191 0.000 1.167 254 P CA 0.297 63.315 63.100 -0.136 0.000 0.770 254 P CB 0.009 31.553 31.700 -0.261 0.000 0.837 255 F N 0.622 120.576 119.950 0.006 0.000 2.502 255 F HA 0.031 4.556 4.527 -0.004 0.000 0.298 255 F C 1.446 177.248 175.800 0.003 0.000 1.111 255 F CA 0.593 58.597 58.000 0.006 0.000 1.445 255 F CB -0.507 38.496 39.000 0.004 0.000 1.081 255 F HN -0.221 nan 8.300 nan 0.000 0.558 256 K N 1.019 121.499 120.400 0.133 0.000 2.237 256 K HA 0.681 4.999 4.320 -0.003 0.000 0.270 256 K C 0.391 177.017 176.600 0.044 0.000 1.015 256 K CA 0.018 56.351 56.287 0.076 0.000 0.949 256 K CB 0.883 33.411 32.500 0.048 0.000 0.976 256 K HN 0.135 nan 8.250 nan 0.000 0.472 257 R N 0.000 120.521 120.500 0.035 0.000 2.786 257 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 257 R CA 0.000 nan 56.100 nan 0.000 0.921 257 R CB 0.000 nan 30.300 nan 0.000 0.687 257 R HN 0.000 nan 8.270 nan 0.000 0.535