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 1upl_1_A DATA FIRST_RESID 13 DATA SEQUENCE ADIVKNLKES XAVLEKQXXX XXKAEKATEE VSKNLVAXKE ILYGTNXXXX DATA SEQUENCE XTEAVAQLAQ ELYNSGLLST LVADLQLIDF EGKKDVAQIF NNILRRQIGT DATA SEQUENCE RTPTVEYICT QQNILFXLLK GYESPEIALN CGIXLRECIR HEPLAKIILW DATA SEQUENCE SEQFYDFFRY VEXSTFDIAS DAFATFKDLL TRHKLLSAEF LEQHYDRFFS DATA SEQUENCE EYEKLLHSEN YVTKRQSLKL LGELLLDRHN FTIXTKYISK PENLKLXXNL DATA SEQUENCE LRDKSRNIQF EAFHVFKVFV ANPNKTQPIL DILLKNQAKL IEFLSKFQND DATA SEQUENCE RTEDEQFNDE KTYLVKQIRD LK 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.567 177.584 -0.028 0.000 1.274 13 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 13 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 14 D N 0.914 121.302 120.400 -0.020 0.000 2.172 14 D HA -0.215 4.426 4.640 0.001 0.000 0.196 14 D C 1.783 178.075 176.300 -0.013 0.000 0.999 14 D CA 2.022 56.013 54.000 -0.014 0.000 0.856 14 D CB 0.016 40.809 40.800 -0.011 0.000 0.934 14 D HN 0.675 nan 8.370 nan 0.000 0.453 15 I N 0.725 121.287 120.570 -0.015 0.000 2.163 15 I HA -0.218 3.953 4.170 0.001 0.000 0.243 15 I C 2.673 178.783 176.117 -0.012 0.000 1.085 15 I CA 0.653 61.946 61.300 -0.012 0.000 1.347 15 I CB -0.917 37.075 38.000 -0.013 0.000 1.044 15 I HN -0.124 nan 8.210 nan 0.000 0.408 16 V N 1.317 121.218 119.914 -0.020 0.000 2.343 16 V HA -0.299 3.821 4.120 0.001 0.000 0.247 16 V C 2.605 178.693 176.094 -0.010 0.000 1.051 16 V CA 2.266 64.554 62.300 -0.021 0.000 1.036 16 V CB -0.772 31.027 31.823 -0.040 0.000 0.654 16 V HN 0.572 nan 8.190 nan 0.000 0.451 17 K N -0.063 120.331 120.400 -0.010 0.000 2.116 17 K HA -0.133 4.188 4.320 0.001 0.000 0.203 17 K C 1.820 178.420 176.600 0.001 0.000 1.052 17 K CA 1.414 57.699 56.287 -0.003 0.000 0.952 17 K CB -0.268 32.229 32.500 -0.005 0.000 0.729 17 K HN 0.430 nan 8.250 nan 0.000 0.446 18 N N 1.491 120.191 118.700 -0.001 0.000 2.166 18 N HA -0.163 4.578 4.740 0.001 0.000 0.186 18 N C 1.823 177.336 175.510 0.005 0.000 1.019 18 N CA 0.862 53.913 53.050 0.002 0.000 0.856 18 N CB -0.286 38.201 38.487 0.000 0.000 0.993 18 N HN 0.144 nan 8.380 nan 0.000 0.426 19 L N 1.580 122.806 121.223 0.005 0.000 2.056 19 L HA -0.092 4.249 4.340 0.001 0.000 0.207 19 L C 2.261 179.138 176.870 0.013 0.000 1.078 19 L CA 1.653 56.498 54.840 0.009 0.000 0.749 19 L CB -0.528 41.536 42.059 0.010 0.000 0.901 19 L HN -0.026 nan 8.230 nan 0.000 0.433 20 K N -0.342 120.067 120.400 0.014 0.000 2.057 20 K HA -0.143 4.178 4.320 0.001 0.000 0.206 20 K C 1.980 178.589 176.600 0.016 0.000 1.050 20 K CA 1.482 57.781 56.287 0.018 0.000 0.935 20 K CB -0.058 32.454 32.500 0.020 0.000 0.715 20 K HN 0.377 nan 8.250 nan 0.000 0.439 21 E N 0.020 120.227 120.200 0.012 0.000 2.077 21 E HA -0.115 4.236 4.350 0.001 0.000 0.193 21 E C 0.831 177.437 176.600 0.010 0.000 0.989 21 E CA 0.603 57.010 56.400 0.010 0.000 0.800 21 E CB -0.054 29.651 29.700 0.008 0.000 0.746 21 E HN 0.164 nan 8.360 nan 0.000 0.452 25 V N 1.405 121.325 119.914 0.010 0.000 2.343 25 V HA -0.215 3.906 4.120 0.001 0.000 0.247 25 V C 2.441 178.540 176.094 0.009 0.000 1.051 25 V CA 2.242 64.547 62.300 0.009 0.000 1.036 25 V CB -0.721 31.107 31.823 0.008 0.000 0.654 25 V HN 0.576 nan 8.190 nan 0.000 0.451 26 L N -0.273 120.955 121.223 0.009 0.000 2.201 26 L HA -0.166 4.175 4.340 0.001 0.000 0.212 26 L C 2.425 179.300 176.870 0.008 0.000 1.105 26 L CA 1.409 56.254 54.840 0.008 0.000 0.775 26 L CB -0.476 41.588 42.059 0.008 0.000 0.913 26 L HN 0.429 nan 8.230 nan 0.000 0.440 27 E N 0.157 120.362 120.200 0.009 0.000 2.472 27 E HA -0.107 4.244 4.350 0.001 0.000 0.200 27 E C 0.792 177.397 176.600 0.009 0.000 1.046 27 E CA 0.411 56.817 56.400 0.009 0.000 0.871 27 E CB 0.364 30.071 29.700 0.012 0.000 0.806 27 E HN 0.450 nan 8.360 nan 0.000 0.533 28 K N -0.576 119.829 120.400 0.008 0.000 2.727 28 K HA 0.332 4.653 4.320 0.001 0.000 0.299 28 K C 0.089 176.694 176.600 0.007 0.000 0.996 28 K CA -0.455 55.836 56.287 0.008 0.000 1.212 28 K CB 0.592 33.097 32.500 0.008 0.000 1.529 28 K HN -0.139 nan 8.250 nan 0.000 0.646 36 A N 1.936 124.760 122.820 0.006 0.000 1.940 36 A HA -0.190 4.131 4.320 0.001 0.000 0.219 36 A C 1.889 179.477 177.584 0.007 0.000 1.176 36 A CA 1.849 53.891 52.037 0.007 0.000 0.631 36 A CB -0.336 18.668 19.000 0.007 0.000 0.814 36 A HN 0.357 nan 8.150 nan 0.000 0.446 37 E N -0.631 119.573 120.200 0.007 0.000 2.072 37 E HA -0.212 4.139 4.350 0.001 0.000 0.191 37 E C 2.059 178.663 176.600 0.006 0.000 0.985 37 E CA 1.449 57.853 56.400 0.007 0.000 0.801 37 E CB -0.046 29.657 29.700 0.006 0.000 0.750 37 E HN 0.479 nan 8.360 nan 0.000 0.452 38 K N 0.639 121.043 120.400 0.006 0.000 2.148 38 K HA -0.068 4.253 4.320 0.001 0.000 0.204 38 K C 1.538 178.141 176.600 0.006 0.000 1.050 38 K CA 1.335 57.625 56.287 0.005 0.000 0.942 38 K CB -0.152 32.351 32.500 0.005 0.000 0.724 38 K HN 0.098 nan 8.250 nan 0.000 0.446 39 A N -0.789 122.035 122.820 0.006 0.000 1.911 39 A HA 0.002 4.323 4.320 0.001 0.000 0.212 39 A C 2.207 179.795 177.584 0.008 0.000 1.189 39 A CA 1.523 53.564 52.037 0.007 0.000 0.639 39 A CB -0.873 18.131 19.000 0.007 0.000 0.839 39 A HN 0.348 nan 8.150 nan 0.000 0.449 40 T N 0.161 114.720 114.554 0.009 0.000 2.849 40 T HA -0.143 4.208 4.350 0.001 0.000 0.270 40 T C 1.640 176.346 174.700 0.010 0.000 1.066 40 T CA 1.949 64.055 62.100 0.010 0.000 1.130 40 T CB -0.163 68.711 68.868 0.011 0.000 0.864 40 T HN 0.656 nan 8.240 nan 0.000 0.481 41 E N -0.202 120.003 120.200 0.009 0.000 2.166 41 E HA 0.010 4.360 4.350 0.001 0.000 0.192 41 E C 2.384 178.988 176.600 0.007 0.000 0.967 41 E CA 0.136 56.541 56.400 0.008 0.000 0.840 41 E CB 0.127 29.832 29.700 0.007 0.000 0.795 41 E HN 0.205 nan 8.360 nan 0.000 0.470 42 E N 0.697 120.900 120.200 0.006 0.000 2.070 42 E HA -0.173 4.178 4.350 0.001 0.000 0.197 42 E C 2.218 178.822 176.600 0.006 0.000 1.004 42 E CA 0.856 57.260 56.400 0.005 0.000 0.805 42 E CB -0.226 29.477 29.700 0.005 0.000 0.744 42 E HN 0.089 nan 8.360 nan 0.000 0.451 43 V N 1.217 121.136 119.914 0.007 0.000 2.261 43 V HA -0.275 3.846 4.120 0.001 0.000 0.246 43 V C 2.400 178.498 176.094 0.007 0.000 1.047 43 V CA 2.019 64.324 62.300 0.008 0.000 1.015 43 V CB -0.713 31.115 31.823 0.008 0.000 0.642 43 V HN 0.205 nan 8.190 nan 0.000 0.446 44 S N -0.191 115.514 115.700 0.008 0.000 2.359 44 S HA -0.263 4.208 4.470 0.001 0.000 0.223 44 S C 2.002 176.606 174.600 0.006 0.000 1.039 44 S CA 1.529 59.734 58.200 0.008 0.000 1.042 44 S CB -0.412 62.795 63.200 0.012 0.000 0.915 44 S HN 0.468 nan 8.310 nan 0.000 0.439 45 K N 1.619 122.022 120.400 0.005 0.000 2.001 45 K HA -0.100 4.221 4.320 0.001 0.000 0.214 45 K C 1.789 178.391 176.600 0.003 0.000 1.050 45 K CA 1.812 58.101 56.287 0.003 0.000 0.934 45 K CB -1.024 31.477 32.500 0.003 0.000 0.718 45 K HN 0.446 nan 8.250 nan 0.000 0.443 46 N N 0.742 119.444 118.700 0.004 0.000 2.309 46 N HA -0.053 4.688 4.740 0.001 0.000 0.182 46 N C 1.933 177.446 175.510 0.005 0.000 1.018 46 N CA 0.397 53.449 53.050 0.003 0.000 0.876 46 N CB -0.092 38.397 38.487 0.003 0.000 0.972 46 N HN 0.049 nan 8.380 nan 0.000 0.434 47 L N 0.151 121.378 121.223 0.006 0.000 2.017 47 L HA -0.154 4.186 4.340 0.001 0.000 0.208 47 L C 2.019 178.893 176.870 0.006 0.000 1.073 47 L CA 0.905 55.749 54.840 0.008 0.000 0.745 47 L CB -0.393 41.670 42.059 0.006 0.000 0.894 47 L HN 0.096 nan 8.230 nan 0.000 0.432 48 V N -0.114 119.802 119.914 0.003 0.000 2.358 48 V HA -0.164 3.957 4.120 0.001 0.000 0.246 48 V C 1.744 177.838 176.094 -0.000 0.000 1.047 48 V CA 1.038 63.337 62.300 -0.000 0.000 1.035 48 V CB -0.992 30.830 31.823 -0.003 0.000 0.658 48 V HN 0.424 nan 8.190 nan 0.000 0.452 52 E N 1.291 121.502 120.200 0.019 0.000 2.209 52 E HA -0.113 4.238 4.350 0.001 0.000 0.196 52 E C 1.753 178.382 176.600 0.049 0.000 0.993 52 E CA 1.204 57.614 56.400 0.017 0.000 0.819 52 E CB 0.038 29.735 29.700 -0.004 0.000 0.745 52 E HN 0.327 nan 8.360 nan 0.000 0.477 53 I N 0.501 121.095 120.570 0.039 0.000 2.584 53 I HA -0.161 4.010 4.170 0.001 0.000 0.255 53 I C 2.115 178.264 176.117 0.053 0.000 1.145 53 I CA 0.496 61.818 61.300 0.036 0.000 1.462 53 I CB 0.149 38.155 38.000 0.011 0.000 1.102 53 I HN 0.055 nan 8.210 nan 0.000 0.433 54 L N -0.611 120.650 121.223 0.064 0.000 2.599 54 L HA -0.120 4.221 4.340 0.001 0.000 0.230 54 L C 1.861 178.787 176.870 0.093 0.000 1.141 54 L CA 0.338 55.211 54.840 0.056 0.000 0.877 54 L CB -0.152 41.933 42.059 0.044 0.000 1.009 54 L HN 0.281 nan 8.230 nan 0.000 0.447 55 Y N 0.425 120.721 120.300 -0.007 0.000 2.578 55 Y HA 0.117 4.668 4.550 0.001 0.000 0.297 55 Y C 1.469 177.366 175.900 -0.005 0.000 1.176 55 Y CA -0.260 57.838 58.100 -0.004 0.000 1.315 55 Y CB -0.226 38.233 38.460 -0.002 0.000 1.031 55 Y HN 0.031 nan 8.280 nan 0.000 0.524 56 G N -0.317 108.462 108.800 -0.035 0.000 2.588 56 G HA2 0.252 4.213 3.960 0.001 0.000 0.281 56 G HA3 0.252 4.213 3.960 0.001 0.000 0.281 56 G C -0.140 174.692 174.900 -0.112 0.000 1.236 56 G CA -0.304 44.745 45.100 -0.086 0.000 0.969 56 G HN 0.161 nan 8.290 nan 0.000 0.504 57 T N 0.865 115.363 114.554 -0.092 0.000 2.779 57 T HA -0.027 4.324 4.350 0.001 0.000 0.348 57 T C 0.732 175.391 174.700 -0.068 0.000 1.090 57 T CA 0.169 62.218 62.100 -0.084 0.000 1.111 57 T CB 0.116 68.948 68.868 -0.059 0.000 1.026 57 T HN 0.507 nan 8.240 nan 0.000 0.547 65 E N 2.580 122.771 120.200 -0.015 0.000 2.423 65 E HA 0.790 5.141 4.350 0.001 0.000 0.269 65 E C 1.209 177.798 176.600 -0.018 0.000 0.948 65 E CA -0.821 55.570 56.400 -0.015 0.000 0.802 65 E CB 1.325 31.015 29.700 -0.016 0.000 1.339 65 E HN 0.291 nan 8.360 nan 0.000 0.445 66 A N 0.846 123.656 122.820 -0.017 0.000 2.024 66 A HA -0.133 4.188 4.320 0.001 0.000 0.220 66 A C 2.023 179.592 177.584 -0.025 0.000 1.164 66 A CA 1.706 53.733 52.037 -0.018 0.000 0.643 66 A CB -1.204 17.787 19.000 -0.015 0.000 0.806 66 A HN 0.757 nan 8.150 nan 0.000 0.451 67 V N -2.660 117.237 119.914 -0.029 0.000 3.494 67 V HA 0.269 4.390 4.120 0.001 0.000 0.272 67 V C 1.585 177.648 176.094 -0.051 0.000 1.233 67 V CA 0.974 63.251 62.300 -0.039 0.000 1.205 67 V CB -1.599 30.202 31.823 -0.037 0.000 0.958 67 V HN 0.526 nan 8.190 nan 0.000 0.495 68 A N -0.579 122.213 122.820 -0.045 0.000 2.235 68 A HA 0.042 4.363 4.320 0.001 0.000 0.208 68 A C 2.043 179.586 177.584 -0.069 0.000 1.172 68 A CA 0.649 52.653 52.037 -0.056 0.000 0.786 68 A CB -0.292 18.690 19.000 -0.030 0.000 0.804 68 A HN 0.595 nan 8.150 nan 0.000 0.479 69 Q N -0.403 119.362 119.800 -0.059 0.000 2.170 69 Q HA -0.129 4.212 4.340 0.001 0.000 0.203 69 Q C 1.757 177.699 176.000 -0.095 0.000 0.976 69 Q CA 1.112 56.878 55.803 -0.062 0.000 0.858 69 Q CB -0.437 28.274 28.738 -0.044 0.000 0.907 69 Q HN 0.653 nan 8.270 nan 0.000 0.433 70 L N 0.340 121.498 121.223 -0.108 0.000 2.056 70 L HA -0.142 4.199 4.340 0.001 0.000 0.207 70 L C 2.407 179.136 176.870 -0.235 0.000 1.078 70 L CA 1.620 56.376 54.840 -0.140 0.000 0.749 70 L CB -0.879 41.109 42.059 -0.118 0.000 0.901 70 L HN 0.102 nan 8.230 nan 0.000 0.433 71 A N -0.852 121.803 122.820 -0.276 0.000 1.845 71 A HA -0.226 4.095 4.320 0.001 0.000 0.215 71 A C 2.222 179.473 177.584 -0.555 0.000 1.195 71 A CA 1.409 53.134 52.037 -0.520 0.000 0.616 71 A CB -0.570 18.221 19.000 -0.350 0.000 0.832 71 A HN 0.422 nan 8.150 nan 0.000 0.443 72 Q N -0.420 119.239 119.800 -0.234 0.000 2.197 72 Q HA -0.224 4.117 4.340 0.001 0.000 0.207 72 Q C 1.939 177.865 176.000 -0.122 0.000 0.984 72 Q CA 1.676 57.421 55.803 -0.097 0.000 0.869 72 Q CB -0.461 28.258 28.738 -0.031 0.000 0.906 72 Q HN 0.847 nan 8.270 nan 0.000 0.426 73 E N 0.856 120.957 120.200 -0.165 0.000 2.046 73 E HA -0.099 4.252 4.350 0.001 0.000 0.190 73 E C 2.044 178.550 176.600 -0.157 0.000 0.982 73 E CA 0.261 56.587 56.400 -0.123 0.000 0.800 73 E CB -0.176 29.461 29.700 -0.104 0.000 0.756 73 E HN 0.328 nan 8.360 nan 0.000 0.449 74 L N 0.420 121.474 121.223 -0.282 0.000 1.990 74 L HA -0.237 4.104 4.340 0.001 0.000 0.213 74 L C 2.550 179.280 176.870 -0.233 0.000 1.072 74 L CA 1.798 56.456 54.840 -0.302 0.000 0.755 74 L CB -0.540 41.228 42.059 -0.484 0.000 0.889 74 L HN 0.207 nan 8.230 nan 0.000 0.432 75 Y N -0.034 120.099 120.300 -0.279 0.000 2.293 75 Y HA -0.181 4.370 4.550 0.002 0.000 0.291 75 Y C 2.446 178.286 175.900 -0.100 0.000 1.137 75 Y CA 1.214 59.050 58.100 -0.440 0.000 1.202 75 Y CB -1.098 37.080 38.460 -0.471 0.000 0.990 75 Y HN 0.391 nan 8.280 nan 0.000 0.537 76 N N -0.571 118.176 118.700 0.079 0.000 2.354 76 N HA -0.115 4.626 4.740 0.001 0.000 0.179 76 N C 1.818 177.376 175.510 0.079 0.000 1.021 76 N CA 0.928 54.034 53.050 0.093 0.000 0.887 76 N CB -0.057 38.458 38.487 0.046 0.000 0.974 76 N HN 0.304 nan 8.380 nan 0.000 0.437 77 S N -0.198 115.530 115.700 0.046 0.000 2.489 77 S HA 0.080 4.551 4.470 0.001 0.000 0.228 77 S C 1.631 176.275 174.600 0.073 0.000 0.995 77 S CA 0.662 58.886 58.200 0.040 0.000 0.934 77 S CB -0.040 63.165 63.200 0.007 0.000 0.771 77 S HN 0.389 nan 8.310 nan 0.000 0.522 78 G N 0.952 109.825 108.800 0.122 0.000 2.153 78 G HA2 -0.277 3.684 3.960 0.001 0.000 0.252 78 G HA3 -0.277 3.684 3.960 0.001 0.000 0.252 78 G C 0.456 175.443 174.900 0.144 0.000 0.994 78 G CA 0.467 45.668 45.100 0.169 0.000 0.698 78 G HN 0.583 nan 8.290 nan 0.000 0.521 79 L N -0.153 121.132 121.223 0.104 0.000 2.079 79 L HA 0.077 4.418 4.340 0.001 0.000 0.210 79 L C 2.737 179.689 176.870 0.136 0.000 1.081 79 L CA 2.536 57.429 54.840 0.089 0.000 0.752 79 L CB -0.284 41.803 42.059 0.046 0.000 0.896 79 L HN 0.453 nan 8.230 nan 0.000 0.433 80 L N -1.760 119.577 121.223 0.191 0.000 2.093 80 L HA -0.153 4.188 4.340 0.001 0.000 0.208 80 L C 2.421 179.468 176.870 0.296 0.000 1.085 80 L CA 1.116 56.127 54.840 0.285 0.000 0.755 80 L CB -0.639 41.615 42.059 0.324 0.000 0.904 80 L HN 0.193 nan 8.230 nan 0.000 0.435 81 S N -0.742 115.103 115.700 0.242 0.000 2.345 81 S HA -0.179 4.292 4.470 0.001 0.000 0.220 81 S C 2.034 176.696 174.600 0.104 0.000 1.031 81 S CA 1.839 60.135 58.200 0.159 0.000 0.996 81 S CB -0.464 62.812 63.200 0.127 0.000 0.882 81 S HN 0.383 nan 8.310 nan 0.000 0.445 82 T N 3.220 117.831 114.554 0.096 0.000 2.665 82 T HA -0.072 4.279 4.350 0.001 0.000 0.268 82 T C 1.752 176.480 174.700 0.047 0.000 1.035 82 T CA 1.212 63.349 62.100 0.062 0.000 1.151 82 T CB -0.635 68.269 68.868 0.060 0.000 0.862 82 T HN 0.218 nan 8.240 nan 0.000 0.438 83 L N 0.501 121.763 121.223 0.065 0.000 2.081 83 L HA -0.139 4.201 4.340 0.001 0.000 0.212 83 L C 2.591 179.456 176.870 -0.008 0.000 1.080 83 L CA 1.100 55.965 54.840 0.042 0.000 0.754 83 L CB -0.607 41.501 42.059 0.082 0.000 0.893 83 L HN 0.194 nan 8.230 nan 0.000 0.433 84 V N -0.360 119.547 119.914 -0.011 0.000 2.302 84 V HA -0.170 3.951 4.120 0.001 0.000 0.243 84 V C 2.642 178.701 176.094 -0.058 0.000 1.036 84 V CA 1.586 63.830 62.300 -0.094 0.000 1.020 84 V CB -0.701 31.056 31.823 -0.111 0.000 0.657 84 V HN 0.451 nan 8.190 nan 0.000 0.453 85 A N -0.817 121.995 122.820 -0.014 0.000 2.076 85 A HA -0.247 4.074 4.320 0.001 0.000 0.220 85 A C 1.819 179.396 177.584 -0.011 0.000 1.160 85 A CA 2.012 54.045 52.037 -0.006 0.000 0.653 85 A CB -0.380 18.630 19.000 0.017 0.000 0.801 85 A HN 0.552 nan 8.150 nan 0.000 0.455 86 D N -1.276 119.117 120.400 -0.012 0.000 2.398 86 D HA 0.104 4.745 4.640 0.001 0.000 0.210 86 D C 1.383 177.670 176.300 -0.022 0.000 1.094 86 D CA -0.196 53.799 54.000 -0.009 0.000 0.839 86 D CB 0.296 41.098 40.800 0.002 0.000 0.963 86 D HN 0.191 nan 8.370 nan 0.000 0.506 87 L N 1.183 122.381 121.223 -0.042 0.000 2.085 87 L HA -0.242 4.099 4.340 0.001 0.000 0.218 87 L C 1.915 178.760 176.870 -0.041 0.000 1.080 87 L CA 1.923 56.729 54.840 -0.057 0.000 0.776 87 L CB -0.520 41.484 42.059 -0.091 0.000 0.891 87 L HN 0.083 nan 8.230 nan 0.000 0.437 88 Q N -1.653 118.129 119.800 -0.031 0.000 2.472 88 Q HA 0.010 4.351 4.340 0.001 0.000 0.208 88 Q C 1.649 177.645 176.000 -0.007 0.000 0.958 88 Q CA 0.270 56.061 55.803 -0.019 0.000 0.932 88 Q CB 0.101 28.828 28.738 -0.018 0.000 1.007 88 Q HN 0.510 nan 8.270 nan 0.000 0.508 89 L N 0.045 121.264 121.223 -0.006 0.000 2.607 89 L HA 0.268 4.609 4.340 0.001 0.000 0.228 89 L C 0.262 177.135 176.870 0.005 0.000 1.123 89 L CA -0.009 54.832 54.840 0.002 0.000 0.890 89 L CB 0.414 42.474 42.059 0.002 0.000 1.103 89 L HN 0.112 nan 8.230 nan 0.000 0.468 90 I N 0.358 120.928 120.570 0.000 0.000 2.562 90 I HA 0.148 4.319 4.170 0.001 0.000 0.301 90 I C -0.094 176.032 176.117 0.015 0.000 1.003 90 I CA -0.824 60.477 61.300 0.002 0.000 1.127 90 I CB 1.928 39.920 38.000 -0.013 0.000 1.304 90 I HN 0.102 nan 8.210 nan 0.000 0.446 91 D N 4.351 124.768 120.400 0.029 0.000 2.358 91 D HA -0.031 4.610 4.640 0.001 0.000 0.244 91 D C 1.020 177.374 176.300 0.090 0.000 1.163 91 D CA -0.364 53.676 54.000 0.067 0.000 0.945 91 D CB 1.358 42.199 40.800 0.068 0.000 1.152 91 D HN 0.538 nan 8.370 nan 0.000 0.451 92 F N 0.838 120.783 119.950 -0.007 0.000 2.063 92 F HA -0.264 4.264 4.527 0.001 0.000 0.298 92 F C 2.227 178.023 175.800 -0.006 0.000 1.109 92 F CA 1.762 59.758 58.000 -0.008 0.000 1.212 92 F CB 0.093 39.090 39.000 -0.005 0.000 0.973 92 F HN 0.294 nan 8.300 nan 0.000 0.480 93 E N 0.299 120.609 120.200 0.184 0.000 2.150 93 E HA -0.123 4.228 4.350 0.001 0.000 0.193 93 E C 2.497 179.074 176.600 -0.038 0.000 0.985 93 E CA 0.964 57.393 56.400 0.049 0.000 0.814 93 E CB -0.985 28.787 29.700 0.119 0.000 0.752 93 E HN 0.597 nan 8.360 nan 0.000 0.466 94 G N 1.995 110.787 108.800 -0.013 0.000 2.440 94 G HA2 -0.297 3.664 3.960 0.001 0.000 0.218 94 G HA3 -0.297 3.664 3.960 0.001 0.000 0.218 94 G C 1.584 176.441 174.900 -0.070 0.000 1.154 94 G CA 0.872 45.955 45.100 -0.028 0.000 0.767 94 G HN 0.244 nan 8.290 nan 0.000 0.552 95 K N 0.069 120.396 120.400 -0.122 0.000 2.147 95 K HA -0.044 4.277 4.320 0.001 0.000 0.205 95 K C 2.515 179.008 176.600 -0.179 0.000 1.049 95 K CA 1.084 57.276 56.287 -0.158 0.000 0.936 95 K CB -0.047 32.331 32.500 -0.204 0.000 0.722 95 K HN 0.075 nan 8.250 nan 0.000 0.446 96 K N 1.154 121.424 120.400 -0.216 0.000 2.062 96 K HA -0.086 4.235 4.320 0.001 0.000 0.205 96 K C 1.542 178.094 176.600 -0.080 0.000 1.051 96 K CA 1.401 57.589 56.287 -0.165 0.000 0.941 96 K CB -0.364 32.031 32.500 -0.176 0.000 0.719 96 K HN 0.077 nan 8.250 nan 0.000 0.440 97 D N 0.162 120.526 120.400 -0.059 0.000 2.106 97 D HA -0.167 4.473 4.640 0.001 0.000 0.191 97 D C 1.949 178.248 176.300 -0.003 0.000 0.997 97 D CA 1.237 55.225 54.000 -0.020 0.000 0.834 97 D CB -0.581 40.211 40.800 -0.013 0.000 0.956 97 D HN -0.103 nan 8.370 nan 0.000 0.448 98 V N 1.717 121.620 119.914 -0.018 0.000 2.219 98 V HA -0.328 3.793 4.120 0.001 0.000 0.248 98 V C 2.599 178.708 176.094 0.025 0.000 1.053 98 V CA 2.294 64.594 62.300 0.002 0.000 1.009 98 V CB -1.136 30.663 31.823 -0.039 0.000 0.636 98 V HN 0.259 nan 8.190 nan 0.000 0.445 99 A N -0.967 121.832 122.820 -0.036 0.000 1.881 99 A HA -0.405 3.916 4.320 0.001 0.000 0.219 99 A C 2.165 179.796 177.584 0.079 0.000 1.215 99 A CA 2.783 54.814 52.037 -0.011 0.000 0.648 99 A CB -0.780 18.186 19.000 -0.057 0.000 0.832 99 A HN 0.686 nan 8.150 nan 0.000 0.455 100 Q N -0.966 118.863 119.800 0.047 0.000 2.050 100 Q HA -0.146 4.194 4.340 0.001 0.000 0.202 100 Q C 2.178 178.233 176.000 0.093 0.000 0.980 100 Q CA 1.644 57.486 55.803 0.065 0.000 0.840 100 Q CB -0.333 28.429 28.738 0.040 0.000 0.898 100 Q HN 0.764 nan 8.270 nan 0.000 0.424 101 I N 0.027 120.651 120.570 0.090 0.000 2.118 101 I HA -0.314 3.857 4.170 0.001 0.000 0.241 101 I C 2.191 178.387 176.117 0.131 0.000 1.070 101 I CA 1.396 62.751 61.300 0.092 0.000 1.327 101 I CB -0.289 37.759 38.000 0.081 0.000 1.034 101 I HN 0.177 nan 8.210 nan 0.000 0.405 102 F N 1.907 121.862 119.950 0.008 0.000 2.134 102 F HA -0.261 4.266 4.527 0.001 0.000 0.299 102 F C 2.272 178.087 175.800 0.024 0.000 1.097 102 F CA 1.815 59.825 58.000 0.017 0.000 1.264 102 F CB -0.307 38.700 39.000 0.012 0.000 1.001 102 F HN 0.082 nan 8.300 nan 0.000 0.479 103 N N 0.425 119.289 118.700 0.274 0.000 2.270 103 N HA -0.176 4.565 4.740 0.001 0.000 0.181 103 N C 1.716 177.258 175.510 0.054 0.000 1.016 103 N CA 0.861 54.011 53.050 0.166 0.000 0.870 103 N CB -0.776 37.813 38.487 0.169 0.000 0.979 103 N HN 0.382 nan 8.380 nan 0.000 0.431 104 N N 1.195 119.925 118.700 0.051 0.000 2.084 104 N HA -0.082 4.659 4.740 0.001 0.000 0.190 104 N C 1.421 176.915 175.510 -0.027 0.000 1.030 104 N CA 0.852 53.914 53.050 0.021 0.000 0.849 104 N CB 0.044 38.554 38.487 0.037 0.000 1.012 104 N HN 0.093 nan 8.380 nan 0.000 0.423 105 I N 1.192 121.722 120.570 -0.067 0.000 2.361 105 I HA -0.202 3.969 4.170 0.001 0.000 0.251 105 I C 2.378 178.415 176.117 -0.135 0.000 1.133 105 I CA 0.584 61.820 61.300 -0.107 0.000 1.413 105 I CB -1.087 36.830 38.000 -0.139 0.000 1.073 105 I HN 0.169 nan 8.210 nan 0.000 0.424 106 L N 1.182 122.285 121.223 -0.201 0.000 2.217 106 L HA -0.077 4.264 4.340 0.001 0.000 0.211 106 L C 2.624 179.434 176.870 -0.100 0.000 1.107 106 L CA 1.489 56.203 54.840 -0.211 0.000 0.783 106 L CB -0.469 41.431 42.059 -0.264 0.000 0.919 106 L HN 0.059 nan 8.230 nan 0.000 0.442 107 R N -0.711 119.781 120.500 -0.014 0.000 2.119 107 R HA 0.026 4.367 4.340 0.001 0.000 0.222 107 R C 0.673 176.987 176.300 0.023 0.000 1.088 107 R CA 0.071 56.202 56.100 0.052 0.000 0.984 107 R CB -0.280 30.052 30.300 0.055 0.000 0.884 107 R HN 0.256 nan 8.270 nan 0.000 0.447 108 R N 1.836 122.329 120.500 -0.011 0.000 2.640 108 R HA -0.021 4.320 4.340 0.001 0.000 0.270 108 R C -0.067 176.230 176.300 -0.005 0.000 1.024 108 R CA 0.710 56.802 56.100 -0.013 0.000 1.085 108 R CB 0.357 30.640 30.300 -0.028 0.000 0.963 108 R HN 0.168 nan 8.270 nan 0.000 0.426 109 Q N 2.508 122.307 119.800 -0.003 0.000 2.312 109 Q HA 0.371 4.712 4.340 0.001 0.000 0.263 109 Q C -0.631 175.367 176.000 -0.004 0.000 0.995 109 Q CA -0.645 55.160 55.803 0.002 0.000 0.853 109 Q CB 2.343 31.085 28.738 0.007 0.000 1.300 109 Q HN 0.489 nan 8.270 nan 0.000 0.448 110 I N 2.325 122.896 120.570 0.001 0.000 2.371 110 I HA 0.285 4.456 4.170 0.001 0.000 0.282 110 I C 0.854 176.971 176.117 -0.000 0.000 1.031 110 I CA 0.094 61.392 61.300 -0.002 0.000 1.180 110 I CB 0.869 38.870 38.000 0.002 0.000 1.336 110 I HN 0.965 nan 8.210 nan 0.000 0.467 111 G N 5.040 113.838 108.800 -0.003 0.000 2.574 111 G HA2 -0.396 3.565 3.960 0.001 0.000 0.301 111 G HA3 -0.396 3.565 3.960 0.001 0.000 0.301 111 G C 0.825 175.725 174.900 0.000 0.000 1.166 111 G CA 0.787 45.886 45.100 -0.002 0.000 0.971 111 G HN 0.582 nan 8.290 nan 0.000 0.542 112 T N -1.027 113.527 114.554 0.001 0.000 3.015 112 T HA 0.393 4.744 4.350 0.001 0.000 0.250 112 T C 1.280 175.983 174.700 0.006 0.000 1.057 112 T CA 0.883 62.985 62.100 0.004 0.000 1.066 112 T CB 0.218 69.087 68.868 0.001 0.000 0.959 112 T HN 0.759 nan 8.240 nan 0.000 0.488 113 R N 1.704 122.206 120.500 0.003 0.000 2.707 113 R HA 0.499 4.840 4.340 0.001 0.000 0.270 113 R C -0.533 175.767 176.300 0.001 0.000 1.083 113 R CA -0.025 56.075 56.100 0.000 0.000 1.182 113 R CB 0.134 30.433 30.300 -0.001 0.000 1.084 113 R HN 0.096 nan 8.270 nan 0.000 0.528 114 T N 2.661 117.207 114.554 -0.012 0.000 2.977 114 T HA 0.175 4.526 4.350 0.001 0.000 0.346 114 T C -2.090 172.580 174.700 -0.051 0.000 1.140 114 T CA -1.463 60.617 62.100 -0.032 0.000 1.040 114 T CB 1.558 70.391 68.868 -0.057 0.000 1.046 114 T HN 0.365 nan 8.240 nan 0.000 0.494 115 P HA -0.107 nan 4.420 nan 0.000 0.215 115 P C 1.690 178.915 177.300 -0.126 0.000 1.157 115 P CA 1.209 64.310 63.100 0.002 0.000 0.868 115 P CB -0.067 31.739 31.700 0.177 0.000 0.788 116 T N -0.779 113.729 114.554 -0.078 0.000 2.833 116 T HA -0.088 4.263 4.350 0.001 0.000 0.269 116 T C 1.857 176.460 174.700 -0.162 0.000 1.054 116 T CA 1.082 63.086 62.100 -0.160 0.000 1.135 116 T CB -1.059 67.750 68.868 -0.099 0.000 0.869 116 T HN -0.098 nan 8.240 nan 0.000 0.466 117 V N 1.688 121.479 119.914 -0.204 0.000 2.295 117 V HA -0.196 3.925 4.120 0.001 0.000 0.246 117 V C 2.486 178.495 176.094 -0.143 0.000 1.049 117 V CA 1.742 63.912 62.300 -0.216 0.000 1.024 117 V CB -0.637 31.018 31.823 -0.279 0.000 0.648 117 V HN 0.539 nan 8.190 nan 0.000 0.447 118 E N -0.978 119.147 120.200 -0.125 0.000 2.110 118 E HA -0.244 4.107 4.350 0.001 0.000 0.193 118 E C 2.065 178.594 176.600 -0.118 0.000 0.988 118 E CA 1.553 57.889 56.400 -0.107 0.000 0.804 118 E CB -0.319 29.331 29.700 -0.084 0.000 0.745 118 E HN 0.707 nan 8.360 nan 0.000 0.458 119 Y N 1.506 121.596 120.300 -0.350 0.000 2.030 119 Y HA -0.281 4.271 4.550 0.003 0.000 0.274 119 Y C 2.004 177.766 175.900 -0.231 0.000 1.153 119 Y CA 1.714 59.570 58.100 -0.406 0.000 1.115 119 Y CB -0.449 37.582 38.460 -0.714 0.000 0.969 119 Y HN -0.051 nan 8.280 nan 0.000 0.488 120 I N -0.864 119.572 120.570 -0.223 0.000 2.423 120 I HA -0.384 3.787 4.170 0.001 0.000 0.254 120 I C 2.469 178.462 176.117 -0.206 0.000 1.151 120 I CA 1.128 62.277 61.300 -0.252 0.000 1.421 120 I CB -0.602 37.342 38.000 -0.094 0.000 1.079 120 I HN 0.367 nan 8.210 nan 0.000 0.431 121 C N 0.516 119.719 119.300 -0.161 0.000 2.401 121 C HA -0.161 4.300 4.460 0.001 0.000 0.286 121 C C 2.714 177.626 174.990 -0.131 0.000 1.332 121 C CA 1.807 60.752 59.018 -0.123 0.000 1.795 121 C CB -1.450 26.232 27.740 -0.097 0.000 1.922 121 C HN 0.648 nan 8.230 nan 0.000 0.520 122 T N -3.800 110.632 114.554 -0.203 0.000 3.054 122 T HA 0.148 4.499 4.350 0.001 0.000 0.255 122 T C 0.624 175.182 174.700 -0.236 0.000 1.035 122 T CA 0.439 62.426 62.100 -0.188 0.000 0.941 122 T CB 0.023 68.783 68.868 -0.178 0.000 1.026 122 T HN 0.313 nan 8.240 nan 0.000 0.533 123 Q N 0.653 120.278 119.800 -0.291 0.000 2.409 123 Q HA 0.380 4.721 4.340 0.001 0.000 0.345 123 Q C 1.116 177.037 176.000 -0.131 0.000 0.847 123 Q CA -0.098 55.540 55.803 -0.276 0.000 1.092 123 Q CB 0.385 28.766 28.738 -0.594 0.000 1.377 123 Q HN 0.480 nan 8.270 nan 0.000 0.399 124 Q N -0.540 119.230 119.800 -0.049 0.000 2.376 124 Q HA -0.203 4.138 4.340 0.001 0.000 0.211 124 Q C 1.073 177.136 176.000 0.105 0.000 0.986 124 Q CA 1.318 57.130 55.803 0.015 0.000 0.886 124 Q CB 0.047 28.871 28.738 0.143 0.000 0.927 124 Q HN 0.344 nan 8.270 nan 0.000 0.457 125 N N 0.521 119.308 118.700 0.146 0.000 2.512 125 N HA -0.075 4.666 4.740 0.001 0.000 0.183 125 N C 1.188 176.770 175.510 0.120 0.000 1.073 125 N CA 0.493 53.671 53.050 0.214 0.000 0.911 125 N CB 0.053 38.621 38.487 0.136 0.000 0.964 125 N HN 0.231 nan 8.380 nan 0.000 0.447 126 I N -0.107 120.492 120.570 0.048 0.000 2.252 126 I HA -0.236 3.935 4.170 0.001 0.000 0.245 126 I C 1.902 178.020 176.117 0.003 0.000 1.102 126 I CA 0.797 62.127 61.300 0.051 0.000 1.385 126 I CB -0.092 37.971 38.000 0.105 0.000 1.064 126 I HN 0.193 nan 8.210 nan 0.000 0.414 127 L N -0.691 120.479 121.223 -0.088 0.000 2.056 127 L HA -0.106 4.235 4.340 0.001 0.000 0.207 127 L C 1.001 177.739 176.870 -0.220 0.000 1.078 127 L CA 0.791 55.503 54.840 -0.213 0.000 0.749 127 L CB -0.485 41.325 42.059 -0.416 0.000 0.901 127 L HN 0.032 nan 8.230 nan 0.000 0.433 131 L N 1.356 122.560 121.223 -0.033 0.000 1.997 131 L HA -0.278 4.063 4.340 0.001 0.000 0.216 131 L C 2.421 179.299 176.870 0.012 0.000 1.074 131 L CA 2.248 57.111 54.840 0.037 0.000 0.763 131 L CB -0.147 41.988 42.059 0.126 0.000 0.890 131 L HN 0.291 nan 8.230 nan 0.000 0.434 132 K N 0.202 120.626 120.400 0.040 0.000 2.360 132 K HA -0.122 4.199 4.320 0.001 0.000 0.201 132 K C 1.677 178.214 176.600 -0.105 0.000 1.046 132 K CA 1.168 57.470 56.287 0.024 0.000 0.940 132 K CB -0.510 32.025 32.500 0.058 0.000 0.748 132 K HN 0.404 nan 8.250 nan 0.000 0.465 133 G N -0.993 107.693 108.800 -0.189 0.000 2.471 133 G HA2 -0.226 3.734 3.960 0.001 0.000 0.219 133 G HA3 -0.226 3.734 3.960 0.001 0.000 0.219 133 G C 1.146 175.857 174.900 -0.315 0.000 1.125 133 G CA 0.500 45.453 45.100 -0.246 0.000 0.775 133 G HN 0.419 nan 8.290 nan 0.000 0.548 134 Y N 0.497 120.551 120.300 -0.409 0.000 2.483 134 Y HA -0.051 4.499 4.550 0.001 0.000 0.291 134 Y C 2.654 178.228 175.900 -0.543 0.000 1.143 134 Y CA 0.979 58.739 58.100 -0.566 0.000 1.289 134 Y CB 0.234 38.094 38.460 -1.000 0.000 0.983 134 Y HN 0.293 nan 8.280 nan 0.000 0.556 135 E N -0.737 119.272 120.200 -0.317 0.000 2.481 135 E HA -0.008 4.343 4.350 0.001 0.000 0.195 135 E C 0.132 176.688 176.600 -0.073 0.000 1.047 135 E CA 0.123 56.436 56.400 -0.146 0.000 0.867 135 E CB 0.226 29.905 29.700 -0.035 0.000 0.858 135 E HN 0.022 nan 8.360 nan 0.000 0.513 136 S N 1.364 117.011 115.700 -0.088 0.000 2.520 136 S HA 0.169 4.640 4.470 0.001 0.000 0.324 136 S C -2.031 172.544 174.600 -0.042 0.000 1.069 136 S CA -1.330 56.838 58.200 -0.053 0.000 1.121 136 S CB 1.312 64.476 63.200 -0.060 0.000 0.971 136 S HN -0.015 nan 8.310 nan 0.000 0.463 137 P HA -0.121 nan 4.420 nan 0.000 0.219 137 P C 1.156 178.462 177.300 0.011 0.000 1.146 137 P CA 0.955 64.058 63.100 0.006 0.000 0.808 137 P CB 0.255 31.967 31.700 0.019 0.000 0.779 138 E N -0.695 119.509 120.200 0.006 0.000 2.274 138 E HA -0.035 4.315 4.350 0.001 0.000 0.194 138 E C 1.774 178.369 176.600 -0.008 0.000 0.996 138 E CA 0.859 57.270 56.400 0.019 0.000 0.840 138 E CB -0.165 29.548 29.700 0.022 0.000 0.772 138 E HN 0.475 nan 8.360 nan 0.000 0.491 139 I N -4.637 115.903 120.570 -0.050 0.000 4.338 139 I HA 0.417 4.588 4.170 0.001 0.000 0.329 139 I C 1.840 177.869 176.117 -0.146 0.000 1.378 139 I CA 0.064 61.306 61.300 -0.097 0.000 1.170 139 I CB 0.299 38.233 38.000 -0.110 0.000 1.206 139 I HN -0.197 nan 8.210 nan 0.000 0.432 140 A N 2.800 125.545 122.820 -0.125 0.000 1.896 140 A HA -0.198 4.122 4.320 0.001 0.000 0.220 140 A C 2.241 179.710 177.584 -0.192 0.000 1.206 140 A CA 2.351 54.285 52.037 -0.171 0.000 0.647 140 A CB -0.965 18.026 19.000 -0.015 0.000 0.828 140 A HN 0.571 nan 8.150 nan 0.000 0.455 141 L N -0.557 120.614 121.223 -0.086 0.000 2.179 141 L HA -0.134 4.207 4.340 0.001 0.000 0.208 141 L C 2.273 179.078 176.870 -0.108 0.000 1.096 141 L CA 0.930 55.738 54.840 -0.054 0.000 0.779 141 L CB -0.625 41.432 42.059 -0.004 0.000 0.922 141 L HN 0.446 nan 8.230 nan 0.000 0.443 142 N N -0.262 118.351 118.700 -0.145 0.000 2.166 142 N HA -0.179 4.562 4.740 0.001 0.000 0.186 142 N C 1.905 177.293 175.510 -0.204 0.000 1.019 142 N CA 1.613 54.564 53.050 -0.166 0.000 0.856 142 N CB -0.452 37.925 38.487 -0.183 0.000 0.993 142 N HN 0.376 nan 8.380 nan 0.000 0.426 143 C N 0.732 119.872 119.300 -0.268 0.000 2.429 143 C HA -0.056 4.405 4.460 0.001 0.000 0.277 143 C C 2.861 177.659 174.990 -0.320 0.000 1.262 143 C CA 0.946 59.760 59.018 -0.340 0.000 1.733 143 C CB -1.437 26.037 27.740 -0.444 0.000 2.010 143 C HN 0.558 nan 8.230 nan 0.000 0.483 144 G N -0.229 108.377 108.800 -0.323 0.000 2.408 144 G HA2 0.003 3.964 3.960 0.001 0.000 0.217 144 G HA3 0.003 3.964 3.960 0.001 0.000 0.217 144 G C 0.799 175.690 174.900 -0.015 0.000 1.150 144 G CA 0.247 45.276 45.100 -0.119 0.000 0.776 144 G HN 0.501 nan 8.290 nan 0.000 0.542 148 R N 0.621 121.180 120.500 0.098 0.000 2.152 148 R HA -0.204 4.137 4.340 0.001 0.000 0.232 148 R C 1.654 178.007 176.300 0.089 0.000 1.117 148 R CA 1.680 57.830 56.100 0.082 0.000 0.981 148 R CB 0.039 30.376 30.300 0.061 0.000 0.870 148 R HN 0.199 nan 8.270 nan 0.000 0.451 149 E N 0.287 120.561 120.200 0.123 0.000 2.107 149 E HA -0.113 4.238 4.350 0.001 0.000 0.191 149 E C 1.709 178.445 176.600 0.228 0.000 0.982 149 E CA 1.162 57.657 56.400 0.158 0.000 0.809 149 E CB -0.175 29.639 29.700 0.188 0.000 0.756 149 E HN 0.254 nan 8.360 nan 0.000 0.459 150 C N 0.465 119.902 119.300 0.227 0.000 2.436 150 C HA -0.093 4.368 4.460 0.001 0.000 0.277 150 C C 2.333 177.462 174.990 0.232 0.000 1.241 150 C CA 0.441 59.601 59.018 0.237 0.000 1.721 150 C CB -0.980 26.862 27.740 0.170 0.000 2.043 150 C HN 0.418 nan 8.230 nan 0.000 0.472 151 I N 1.343 122.005 120.570 0.154 0.000 2.623 151 I HA -0.167 4.004 4.170 0.001 0.000 0.261 151 I C 2.385 178.596 176.117 0.157 0.000 1.204 151 I CA 1.174 62.555 61.300 0.134 0.000 1.444 151 I CB -1.345 36.700 38.000 0.075 0.000 1.094 151 I HN 0.378 nan 8.210 nan 0.000 0.451 152 R N -0.510 120.032 120.500 0.069 0.000 2.241 152 R HA -0.114 4.227 4.340 0.001 0.000 0.224 152 R C -0.007 176.204 176.300 -0.148 0.000 1.101 152 R CA 0.671 56.701 56.100 -0.116 0.000 0.995 152 R CB -0.231 29.899 30.300 -0.283 0.000 0.870 152 R HN 0.461 nan 8.270 nan 0.000 0.463 153 H N -0.668 118.485 119.070 0.138 0.000 2.551 153 H HA 0.115 4.672 4.556 0.001 0.000 0.321 153 H C 0.276 175.549 175.328 -0.092 0.000 1.028 153 H CA -0.484 55.583 56.048 0.032 0.000 1.215 153 H CB 1.575 31.337 29.762 0.000 0.000 1.414 153 H HN -0.025 nan 8.280 nan 0.000 0.480 154 E N 3.744 123.769 120.200 -0.291 0.000 2.086 154 E HA -0.178 4.173 4.350 0.001 0.000 0.200 154 E C -0.745 175.712 176.600 -0.237 0.000 1.012 154 E CA 1.609 57.640 56.400 -0.614 0.000 0.812 154 E CB -0.658 28.688 29.700 -0.591 0.000 0.743 154 E HN 0.566 nan 8.360 nan 0.000 0.453 155 P HA -0.172 nan 4.420 nan 0.000 0.216 155 P C 1.373 178.636 177.300 -0.062 0.000 1.153 155 P CA 1.367 64.411 63.100 -0.094 0.000 0.858 155 P CB -0.098 31.562 31.700 -0.068 0.000 0.789 156 L N -1.661 119.551 121.223 -0.019 0.000 2.179 156 L HA 0.011 4.352 4.340 0.001 0.000 0.208 156 L C 2.547 179.420 176.870 0.005 0.000 1.096 156 L CA 1.159 55.992 54.840 -0.012 0.000 0.779 156 L CB -1.404 40.664 42.059 0.015 0.000 0.922 156 L HN -0.111 nan 8.230 nan 0.000 0.443 157 A N 0.915 123.752 122.820 0.028 0.000 1.883 157 A HA -0.290 4.031 4.320 0.001 0.000 0.217 157 A C 2.440 180.042 177.584 0.029 0.000 1.186 157 A CA 2.269 54.331 52.037 0.043 0.000 0.624 157 A CB -0.552 18.505 19.000 0.096 0.000 0.822 157 A HN 0.385 nan 8.150 nan 0.000 0.444 158 K N -0.460 119.939 120.400 -0.001 0.000 2.152 158 K HA -0.083 4.238 4.320 0.001 0.000 0.206 158 K C 1.710 178.368 176.600 0.097 0.000 1.048 158 K CA 1.609 57.910 56.287 0.023 0.000 0.933 158 K CB -0.286 32.124 32.500 -0.150 0.000 0.721 158 K HN 0.519 nan 8.250 nan 0.000 0.447 159 I N 0.548 121.144 120.570 0.043 0.000 2.617 159 I HA -0.180 3.991 4.170 0.001 0.000 0.256 159 I C 1.921 178.123 176.117 0.140 0.000 1.167 159 I CA 0.700 62.050 61.300 0.082 0.000 1.469 159 I CB 0.073 38.072 38.000 -0.003 0.000 1.098 159 I HN 0.188 nan 8.210 nan 0.000 0.436 160 I N -0.540 120.082 120.570 0.086 0.000 2.585 160 I HA -0.186 3.985 4.170 0.001 0.000 0.254 160 I C 2.166 178.370 176.117 0.144 0.000 1.129 160 I CA 0.434 61.816 61.300 0.137 0.000 1.455 160 I CB 0.002 38.080 38.000 0.130 0.000 1.111 160 I HN 0.135 nan 8.210 nan 0.000 0.433 161 L N 0.039 121.236 121.223 -0.043 0.000 2.046 161 L HA -0.188 4.153 4.340 0.001 0.000 0.208 161 L C 1.939 178.677 176.870 -0.220 0.000 1.077 161 L CA 1.891 56.389 54.840 -0.569 0.000 0.747 161 L CB -1.027 40.738 42.059 -0.491 0.000 0.896 161 L HN 0.427 nan 8.230 nan 0.000 0.432 162 W N 0.157 121.455 121.300 -0.003 0.000 3.345 162 W HA 0.092 4.752 4.660 -0.000 0.000 0.282 162 W C 0.988 177.645 176.519 0.230 0.000 1.302 162 W CA 0.007 57.464 57.345 0.188 0.000 1.724 162 W CB 0.190 29.784 29.460 0.224 0.000 1.104 162 W HN 0.221 nan 8.180 nan 0.000 0.694 163 S N -0.641 115.293 115.700 0.390 0.000 2.608 163 S HA 0.200 4.671 4.470 0.001 0.000 0.291 163 S C 0.897 175.722 174.600 0.374 0.000 1.146 163 S CA -0.518 57.923 58.200 0.402 0.000 1.043 163 S CB 2.276 65.816 63.200 0.567 0.000 1.037 163 S HN -0.016 nan 8.310 nan 0.000 0.520 164 E N 0.566 120.957 120.200 0.319 0.000 2.347 164 E HA -0.071 4.280 4.350 0.001 0.000 0.196 164 E C 1.348 178.154 176.600 0.343 0.000 1.008 164 E CA 0.704 57.324 56.400 0.367 0.000 0.852 164 E CB -0.082 29.754 29.700 0.227 0.000 0.783 164 E HN 0.634 nan 8.360 nan 0.000 0.505 165 Q N -0.634 119.330 119.800 0.274 0.000 2.369 165 Q HA -0.048 4.293 4.340 0.001 0.000 0.206 165 Q C 1.624 177.717 176.000 0.155 0.000 0.963 165 Q CA 0.227 56.154 55.803 0.207 0.000 0.894 165 Q CB -0.543 28.356 28.738 0.268 0.000 0.965 165 Q HN 0.270 nan 8.270 nan 0.000 0.475 166 F N -0.308 119.700 119.950 0.097 0.000 2.154 166 F HA -0.289 4.238 4.527 -0.000 0.000 0.301 166 F C 1.102 176.916 175.800 0.023 0.000 1.087 166 F CA 1.472 59.486 58.000 0.023 0.000 1.274 166 F CB -0.226 38.672 39.000 -0.170 0.000 1.009 166 F HN 0.127 nan 8.300 nan 0.000 0.485 167 Y N 0.293 120.690 120.300 0.162 0.000 2.616 167 Y HA -0.101 4.450 4.550 0.003 0.000 0.296 167 Y C 1.995 177.877 175.900 -0.030 0.000 1.154 167 Y CA 0.752 58.964 58.100 0.186 0.000 1.325 167 Y CB -0.915 37.664 38.460 0.198 0.000 1.007 167 Y HN 0.065 nan 8.280 nan 0.000 0.542 168 D N -0.413 119.875 120.400 -0.186 0.000 2.263 168 D HA -0.166 4.475 4.640 0.001 0.000 0.208 168 D C 1.639 177.399 176.300 -0.900 0.000 0.971 168 D CA 1.061 54.716 54.000 -0.574 0.000 0.867 168 D CB -0.415 39.960 40.800 -0.708 0.000 0.929 168 D HN 0.276 nan 8.370 nan 0.000 0.492 169 F N -0.177 119.369 119.950 -0.672 0.000 2.250 169 F HA -0.107 4.422 4.527 0.002 0.000 0.301 169 F C 1.895 177.186 175.800 -0.850 0.000 1.077 169 F CA 0.676 58.186 58.000 -0.817 0.000 1.348 169 F CB -0.568 37.798 39.000 -1.057 0.000 1.040 169 F HN -0.033 nan 8.300 nan 0.000 0.509 170 F N -0.961 118.710 119.950 -0.465 0.000 2.367 170 F HA -0.013 4.516 4.527 0.002 0.000 0.298 170 F C 2.464 178.089 175.800 -0.293 0.000 1.094 170 F CA 0.741 58.503 58.000 -0.396 0.000 1.409 170 F CB -0.467 38.364 39.000 -0.281 0.000 1.064 170 F HN -0.248 nan 8.300 nan 0.000 0.528 171 R N -0.742 119.662 120.500 -0.161 0.000 2.062 171 R HA -0.132 4.209 4.340 0.001 0.000 0.229 171 R C 2.149 178.403 176.300 -0.077 0.000 1.128 171 R CA 1.397 57.411 56.100 -0.144 0.000 0.960 171 R CB -0.371 29.806 30.300 -0.205 0.000 0.855 171 R HN 0.185 nan 8.270 nan 0.000 0.432 172 Y N 0.204 120.416 120.300 -0.146 0.000 2.181 172 Y HA -0.187 4.364 4.550 0.002 0.000 0.288 172 Y C 2.347 178.136 175.900 -0.186 0.000 1.146 172 Y CA 0.845 58.839 58.100 -0.177 0.000 1.164 172 Y CB -1.199 37.084 38.460 -0.295 0.000 0.982 172 Y HN -0.036 nan 8.280 nan 0.000 0.515 173 V N -1.499 118.363 119.914 -0.086 0.000 2.688 173 V HA -0.174 3.947 4.120 0.001 0.000 0.256 173 V C 0.745 176.805 176.094 -0.057 0.000 1.084 173 V CA 1.039 63.287 62.300 -0.087 0.000 1.103 173 V CB -0.735 31.019 31.823 -0.117 0.000 0.688 173 V HN 0.280 nan 8.190 nan 0.000 0.480 177 T N 1.129 115.727 114.554 0.074 0.000 2.860 177 T HA -0.075 4.276 4.350 0.001 0.000 0.295 177 T C 0.882 175.667 174.700 0.142 0.000 1.041 177 T CA 0.725 62.890 62.100 0.108 0.000 1.132 177 T CB -0.378 68.546 68.868 0.092 0.000 1.072 177 T HN 0.465 nan 8.240 nan 0.000 0.504 178 F N 3.466 123.431 119.950 0.025 0.000 2.085 178 F HA -0.223 4.305 4.527 0.002 0.000 0.299 178 F C 2.089 177.909 175.800 0.033 0.000 1.096 178 F CA 2.678 60.693 58.000 0.025 0.000 1.227 178 F CB -0.633 38.384 39.000 0.028 0.000 0.983 178 F HN 0.862 nan 8.300 nan 0.000 0.482 179 D N 1.074 121.481 120.400 0.012 0.000 2.120 179 D HA -0.264 4.377 4.640 0.001 0.000 0.191 179 D C 2.369 178.603 176.300 -0.111 0.000 0.994 179 D CA 2.003 55.950 54.000 -0.087 0.000 0.838 179 D CB -1.070 39.757 40.800 0.045 0.000 0.976 179 D HN 0.240 nan 8.370 nan 0.000 0.447 180 I N 2.191 122.751 120.570 -0.016 0.000 2.091 180 I HA -0.266 3.905 4.170 0.001 0.000 0.239 180 I C 2.928 179.010 176.117 -0.058 0.000 1.061 180 I CA 1.185 62.500 61.300 0.025 0.000 1.317 180 I CB -1.704 36.328 38.000 0.054 0.000 1.031 180 I HN 0.043 nan 8.210 nan 0.000 0.401 181 A N -0.161 122.608 122.820 -0.086 0.000 1.986 181 A HA -0.220 4.101 4.320 0.001 0.000 0.220 181 A C 2.616 180.118 177.584 -0.138 0.000 1.171 181 A CA 2.305 54.280 52.037 -0.103 0.000 0.640 181 A CB -0.817 18.147 19.000 -0.060 0.000 0.811 181 A HN 0.439 nan 8.150 nan 0.000 0.451 182 S N -1.149 114.401 115.700 -0.251 0.000 2.414 182 S HA -0.104 4.367 4.470 0.001 0.000 0.227 182 S C 1.830 176.386 174.600 -0.074 0.000 1.022 182 S CA 0.928 58.981 58.200 -0.245 0.000 0.958 182 S CB -0.311 62.573 63.200 -0.527 0.000 0.797 182 S HN 0.690 nan 8.310 nan 0.000 0.493 183 D N 1.068 121.435 120.400 -0.055 0.000 2.123 183 D HA -0.029 4.612 4.640 0.001 0.000 0.200 183 D C 2.050 178.383 176.300 0.056 0.000 0.976 183 D CA 1.057 55.097 54.000 0.066 0.000 0.831 183 D CB -0.032 40.874 40.800 0.177 0.000 0.974 183 D HN 0.387 nan 8.370 nan 0.000 0.469 184 A N 0.470 123.159 122.820 -0.219 0.000 1.908 184 A HA -0.192 4.129 4.320 0.001 0.000 0.218 184 A C 2.131 179.637 177.584 -0.130 0.000 1.181 184 A CA 1.041 52.792 52.037 -0.477 0.000 0.627 184 A CB -1.201 17.423 19.000 -0.626 0.000 0.818 184 A HN 0.376 nan 8.150 nan 0.000 0.445 185 F N 0.709 120.546 119.950 -0.187 0.000 2.171 185 F HA -0.092 4.436 4.527 0.001 0.000 0.300 185 F C 2.543 178.315 175.800 -0.047 0.000 1.090 185 F CA 1.235 59.162 58.000 -0.122 0.000 1.293 185 F CB -0.181 38.752 39.000 -0.112 0.000 1.013 185 F HN 0.261 nan 8.300 nan 0.000 0.486 186 A N -0.707 122.157 122.820 0.073 0.000 1.933 186 A HA -0.164 4.157 4.320 0.001 0.000 0.218 186 A C 2.150 179.683 177.584 -0.086 0.000 1.175 186 A CA 2.167 54.214 52.037 0.018 0.000 0.628 186 A CB -1.343 17.694 19.000 0.062 0.000 0.814 186 A HN 0.408 nan 8.150 nan 0.000 0.444 187 T N -0.664 113.854 114.554 -0.060 0.000 2.788 187 T HA -0.118 4.233 4.350 0.001 0.000 0.268 187 T C 1.609 176.094 174.700 -0.358 0.000 1.044 187 T CA 1.451 63.500 62.100 -0.084 0.000 1.139 187 T CB -0.387 68.579 68.868 0.163 0.000 0.867 187 T HN 0.452 nan 8.240 nan 0.000 0.454 188 F N 2.433 121.882 119.950 -0.836 0.000 2.069 188 F HA -0.051 4.476 4.527 0.001 0.000 0.298 188 F C 2.304 177.704 175.800 -0.667 0.000 1.113 188 F CA 1.419 58.748 58.000 -1.119 0.000 1.214 188 F CB -0.440 37.845 39.000 -1.192 0.000 0.978 188 F HN -0.031 nan 8.300 nan 0.000 0.474 189 K N 0.137 120.169 120.400 -0.614 0.000 2.001 189 K HA -0.285 4.036 4.320 0.001 0.000 0.214 189 K C 2.188 178.577 176.600 -0.351 0.000 1.050 189 K CA 2.111 58.096 56.287 -0.503 0.000 0.934 189 K CB -0.735 31.582 32.500 -0.305 0.000 0.718 189 K HN 0.325 nan 8.250 nan 0.000 0.443 190 D N 0.746 120.992 120.400 -0.257 0.000 2.116 190 D HA -0.198 4.443 4.640 0.001 0.000 0.193 190 D C 2.053 178.220 176.300 -0.221 0.000 0.998 190 D CA 1.278 55.160 54.000 -0.197 0.000 0.836 190 D CB -0.198 40.523 40.800 -0.132 0.000 0.951 190 D HN 0.314 nan 8.370 nan 0.000 0.449 191 L N -0.167 120.914 121.223 -0.237 0.000 2.129 191 L HA -0.159 4.182 4.340 0.001 0.000 0.212 191 L C 2.417 179.111 176.870 -0.292 0.000 1.087 191 L CA 0.703 55.414 54.840 -0.215 0.000 0.757 191 L CB -0.131 41.819 42.059 -0.183 0.000 0.896 191 L HN 0.126 nan 8.230 nan 0.000 0.434 192 L N -1.598 119.403 121.223 -0.371 0.000 2.585 192 L HA 0.012 4.353 4.340 0.001 0.000 0.226 192 L C 1.938 178.660 176.870 -0.246 0.000 1.113 192 L CA 0.840 55.456 54.840 -0.374 0.000 0.876 192 L CB -0.061 41.711 42.059 -0.477 0.000 1.072 192 L HN 0.365 nan 8.230 nan 0.000 0.468 193 T N -4.768 109.656 114.554 -0.217 0.000 3.010 193 T HA 0.021 4.371 4.350 0.001 0.000 0.253 193 T C 1.767 176.362 174.700 -0.176 0.000 0.939 193 T CA -0.203 61.800 62.100 -0.162 0.000 0.910 193 T CB 0.102 68.895 68.868 -0.126 0.000 1.226 193 T HN 0.074 nan 8.240 nan 0.000 0.508 194 R N 1.316 121.672 120.500 -0.240 0.000 2.070 194 R HA -0.054 4.287 4.340 0.001 0.000 0.233 194 R C -0.050 176.003 176.300 -0.411 0.000 1.137 194 R CA 1.379 57.259 56.100 -0.366 0.000 0.945 194 R CB -0.406 29.580 30.300 -0.522 0.000 0.845 194 R HN 0.565 nan 8.270 nan 0.000 0.430 195 H N 0.714 119.717 119.070 -0.112 0.000 2.685 195 H HA 0.176 4.733 4.556 0.001 0.000 0.286 195 H C 0.322 175.559 175.328 -0.151 0.000 1.102 195 H CA -0.913 55.067 56.048 -0.114 0.000 1.254 195 H CB 1.720 31.430 29.762 -0.087 0.000 1.397 195 H HN 0.066 nan 8.280 nan 0.000 0.473 196 K N 2.474 122.783 120.400 -0.150 0.000 2.009 196 K HA -0.123 4.197 4.320 0.001 0.000 0.210 196 K C 1.715 178.135 176.600 -0.301 0.000 1.049 196 K CA 1.044 57.114 56.287 -0.362 0.000 0.929 196 K CB -0.306 31.656 32.500 -0.898 0.000 0.714 196 K HN 0.544 nan 8.250 nan 0.000 0.440 197 L N 0.625 121.708 121.223 -0.234 0.000 2.093 197 L HA -0.146 4.195 4.340 0.001 0.000 0.208 197 L C 2.486 179.375 176.870 0.031 0.000 1.085 197 L CA 0.449 55.243 54.840 -0.075 0.000 0.755 197 L CB -0.445 41.601 42.059 -0.022 0.000 0.904 197 L HN 0.075 nan 8.230 nan 0.000 0.435 198 L N -1.121 120.129 121.223 0.044 0.000 2.072 198 L HA -0.132 4.209 4.340 0.001 0.000 0.205 198 L C 2.628 179.633 176.870 0.226 0.000 1.079 198 L CA 1.717 56.639 54.840 0.136 0.000 0.752 198 L CB -0.540 41.565 42.059 0.076 0.000 0.906 198 L HN 0.063 nan 8.230 nan 0.000 0.436 199 S N -0.563 115.196 115.700 0.097 0.000 2.348 199 S HA -0.178 4.293 4.470 0.001 0.000 0.221 199 S C 2.169 176.816 174.600 0.078 0.000 1.033 199 S CA 1.307 59.533 58.200 0.042 0.000 1.010 199 S CB -0.589 62.576 63.200 -0.058 0.000 0.891 199 S HN 0.690 nan 8.310 nan 0.000 0.442 200 A N 0.861 123.717 122.820 0.060 0.000 1.948 200 A HA -0.194 4.127 4.320 0.001 0.000 0.220 200 A C 1.968 179.623 177.584 0.118 0.000 1.177 200 A CA 2.299 54.391 52.037 0.090 0.000 0.636 200 A CB -0.882 18.189 19.000 0.119 0.000 0.815 200 A HN 0.667 nan 8.150 nan 0.000 0.449 201 E N -0.974 119.335 120.200 0.181 0.000 2.107 201 E HA -0.141 4.210 4.350 0.001 0.000 0.191 201 E C 1.623 178.361 176.600 0.230 0.000 0.982 201 E CA 1.349 57.896 56.400 0.245 0.000 0.809 201 E CB -0.462 29.437 29.700 0.332 0.000 0.756 201 E HN 0.582 nan 8.360 nan 0.000 0.459 202 F N 0.806 120.788 119.950 0.053 0.000 2.075 202 F HA -0.129 4.398 4.527 0.000 0.000 0.297 202 F C 1.787 177.480 175.800 -0.178 0.000 1.113 202 F CA 1.638 59.408 58.000 -0.384 0.000 1.218 202 F CB -0.362 38.273 39.000 -0.607 0.000 0.984 202 F HN 0.048 nan 8.300 nan 0.000 0.472 203 L N 0.097 121.193 121.223 -0.213 0.000 2.187 203 L HA -0.207 4.134 4.340 0.001 0.000 0.213 203 L C 2.309 179.131 176.870 -0.080 0.000 1.100 203 L CA 1.614 56.288 54.840 -0.276 0.000 0.765 203 L CB -0.652 41.347 42.059 -0.100 0.000 0.904 203 L HN 0.287 nan 8.230 nan 0.000 0.437 204 E N -0.507 119.673 120.200 -0.033 0.000 2.051 204 E HA -0.199 4.152 4.350 0.001 0.000 0.189 204 E C 2.153 178.718 176.600 -0.059 0.000 0.979 204 E CA 0.764 57.180 56.400 0.027 0.000 0.803 204 E CB -0.029 29.694 29.700 0.038 0.000 0.761 204 E HN 0.513 nan 8.360 nan 0.000 0.451 205 Q N -0.190 119.484 119.800 -0.209 0.000 2.364 205 Q HA -0.118 4.223 4.340 0.001 0.000 0.207 205 Q C 0.489 176.151 176.000 -0.564 0.000 0.970 205 Q CA 0.995 56.565 55.803 -0.389 0.000 0.888 205 Q CB 0.061 28.472 28.738 -0.544 0.000 0.951 205 Q HN 0.457 nan 8.270 nan 0.000 0.469 206 H N -2.226 116.632 119.070 -0.354 0.000 2.575 206 H HA 0.080 4.636 4.556 0.000 0.000 0.256 206 H C 0.266 175.574 175.328 -0.035 0.000 1.162 206 H CA -0.390 55.472 56.048 -0.310 0.000 0.969 206 H CB 0.258 29.572 29.762 -0.748 0.000 1.796 206 H HN 0.174 nan 8.280 nan 0.000 0.607 207 Y N 1.854 122.189 120.300 0.058 0.000 2.030 207 Y HA -0.344 4.206 4.550 0.001 0.000 0.274 207 Y C 1.788 177.906 175.900 0.362 0.000 1.153 207 Y CA 2.139 60.401 58.100 0.271 0.000 1.115 207 Y CB 0.052 38.626 38.460 0.191 0.000 0.969 207 Y HN 0.237 nan 8.280 nan 0.000 0.488 208 D N -0.425 120.246 120.400 0.451 0.000 2.092 208 D HA -0.215 4.426 4.640 0.001 0.000 0.193 208 D C 2.277 178.679 176.300 0.169 0.000 0.994 208 D CA 1.730 55.925 54.000 0.325 0.000 0.828 208 D CB -0.421 40.512 40.800 0.221 0.000 0.963 208 D HN 0.199 nan 8.370 nan 0.000 0.450 209 R N 0.213 120.787 120.500 0.125 0.000 2.080 209 R HA -0.144 4.197 4.340 0.001 0.000 0.236 209 R C 2.239 178.582 176.300 0.072 0.000 1.137 209 R CA 1.162 57.271 56.100 0.016 0.000 0.943 209 R CB -1.125 29.154 30.300 -0.034 0.000 0.846 209 R HN 0.213 nan 8.270 nan 0.000 0.431 210 F N -0.551 119.444 119.950 0.076 0.000 2.134 210 F HA -0.078 4.449 4.527 0.000 0.000 0.299 210 F C 1.418 177.161 175.800 -0.095 0.000 1.097 210 F CA 1.439 59.514 58.000 0.124 0.000 1.264 210 F CB -0.196 38.819 39.000 0.024 0.000 1.001 210 F HN 0.033 nan 8.300 nan 0.000 0.479 211 F N -0.755 119.240 119.950 0.075 0.000 2.615 211 F HA 0.037 4.565 4.527 0.001 0.000 0.297 211 F C 2.696 178.511 175.800 0.024 0.000 1.124 211 F CA 0.961 58.972 58.000 0.018 0.000 1.451 211 F CB -0.936 37.975 39.000 -0.149 0.000 1.103 211 F HN -0.040 nan 8.300 nan 0.000 0.569 212 S N -0.308 115.444 115.700 0.087 0.000 2.371 212 S HA -0.129 4.342 4.470 0.001 0.000 0.224 212 S C 2.146 176.669 174.600 -0.130 0.000 1.029 212 S CA 1.132 59.334 58.200 0.003 0.000 0.978 212 S CB -0.103 63.075 63.200 -0.035 0.000 0.833 212 S HN 0.262 nan 8.310 nan 0.000 0.466 213 E N -0.235 119.767 120.200 -0.329 0.000 2.106 213 E HA -0.120 4.230 4.350 0.001 0.000 0.192 213 E C 1.694 177.978 176.600 -0.527 0.000 0.984 213 E CA 0.916 56.900 56.400 -0.693 0.000 0.806 213 E CB -0.392 28.480 29.700 -1.380 0.000 0.750 213 E HN 0.672 nan 8.360 nan 0.000 0.458 214 Y N 1.852 121.930 120.300 -0.370 0.000 2.293 214 Y HA -0.165 4.386 4.550 0.001 0.000 0.291 214 Y C 2.420 178.409 175.900 0.148 0.000 1.137 214 Y CA 1.620 59.734 58.100 0.024 0.000 1.202 214 Y CB 0.134 38.570 38.460 -0.039 0.000 0.990 214 Y HN 0.069 nan 8.280 nan 0.000 0.537 215 E N 0.138 120.517 120.200 0.299 0.000 2.118 215 E HA -0.271 4.080 4.350 0.001 0.000 0.195 215 E C 1.940 178.662 176.600 0.203 0.000 0.992 215 E CA 1.430 58.003 56.400 0.288 0.000 0.804 215 E CB 0.003 29.823 29.700 0.199 0.000 0.741 215 E HN 0.438 nan 8.360 nan 0.000 0.458 216 K N 0.196 120.624 120.400 0.046 0.000 2.063 216 K HA -0.127 4.194 4.320 0.001 0.000 0.208 216 K C 2.241 178.880 176.600 0.064 0.000 1.048 216 K CA 1.143 57.437 56.287 0.011 0.000 0.928 216 K CB -0.103 32.353 32.500 -0.073 0.000 0.713 216 K HN 0.162 nan 8.250 nan 0.000 0.442 217 L N 0.718 121.957 121.223 0.028 0.000 2.046 217 L HA -0.200 4.141 4.340 0.001 0.000 0.208 217 L C 2.126 179.017 176.870 0.034 0.000 1.077 217 L CA 1.137 55.967 54.840 -0.016 0.000 0.747 217 L CB -0.418 41.536 42.059 -0.176 0.000 0.896 217 L HN 0.205 nan 8.230 nan 0.000 0.432 218 L N -1.284 120.010 121.223 0.118 0.000 2.353 218 L HA -0.208 4.133 4.340 0.001 0.000 0.220 218 L C 1.747 178.652 176.870 0.058 0.000 1.133 218 L CA 0.818 55.741 54.840 0.138 0.000 0.798 218 L CB -0.634 41.572 42.059 0.244 0.000 0.922 218 L HN 0.323 nan 8.230 nan 0.000 0.445 219 H N -1.487 117.610 119.070 0.045 0.000 2.551 219 H HA 0.145 4.703 4.556 0.002 0.000 0.271 219 H C 1.162 176.503 175.328 0.021 0.000 0.984 219 H CA -0.251 55.817 56.048 0.033 0.000 1.164 219 H CB 0.319 30.096 29.762 0.025 0.000 1.437 219 H HN 0.075 nan 8.280 nan 0.000 0.550 220 S N 0.210 115.964 115.700 0.090 0.000 2.579 220 S HA -0.031 4.440 4.470 0.001 0.000 0.275 220 S C 1.268 175.894 174.600 0.043 0.000 1.345 220 S CA -0.237 57.996 58.200 0.054 0.000 1.031 220 S CB 0.804 64.016 63.200 0.020 0.000 0.892 220 S HN 0.519 nan 8.310 nan 0.000 0.529 221 E N 1.249 121.475 120.200 0.044 0.000 2.447 221 E HA 0.048 4.399 4.350 0.001 0.000 0.195 221 E C 0.099 176.734 176.600 0.058 0.000 1.028 221 E CA -0.178 56.250 56.400 0.047 0.000 0.876 221 E CB 0.121 29.847 29.700 0.043 0.000 0.885 221 E HN 0.560 nan 8.360 nan 0.000 0.500 222 N N 0.670 119.398 118.700 0.047 0.000 2.452 222 N HA -0.099 4.642 4.740 0.001 0.000 0.266 222 N C 0.381 175.930 175.510 0.064 0.000 1.175 222 N CA 0.157 53.243 53.050 0.061 0.000 0.945 222 N CB 0.608 39.118 38.487 0.038 0.000 1.063 222 N HN 0.068 nan 8.380 nan 0.000 0.472 223 Y N 5.018 125.322 120.300 0.007 0.000 2.145 223 Y HA -0.191 4.360 4.550 0.002 0.000 0.286 223 Y C 1.738 177.641 175.900 0.005 0.000 1.145 223 Y CA 1.658 59.762 58.100 0.007 0.000 1.148 223 Y CB -0.260 38.202 38.460 0.003 0.000 0.981 223 Y HN 0.376 nan 8.280 nan 0.000 0.507 224 V N -0.084 119.710 119.914 -0.200 0.000 2.407 224 V HA -0.307 3.814 4.120 0.001 0.000 0.248 224 V C 2.290 178.200 176.094 -0.306 0.000 1.055 224 V CA 2.377 64.516 62.300 -0.268 0.000 1.049 224 V CB -1.089 30.788 31.823 0.090 0.000 0.662 224 V HN 0.522 nan 8.190 nan 0.000 0.455 225 T N -0.319 114.115 114.554 -0.200 0.000 2.708 225 T HA -0.198 4.153 4.350 0.001 0.000 0.266 225 T C 1.944 176.525 174.700 -0.199 0.000 1.037 225 T CA 1.562 63.535 62.100 -0.212 0.000 1.146 225 T CB -0.172 68.626 68.868 -0.116 0.000 0.865 225 T HN 0.492 nan 8.240 nan 0.000 0.435 226 K N 0.645 120.952 120.400 -0.155 0.000 2.025 226 K HA 0.005 4.326 4.320 0.001 0.000 0.207 226 K C 2.532 179.068 176.600 -0.107 0.000 1.049 226 K CA 0.843 57.078 56.287 -0.086 0.000 0.933 226 K CB -0.130 32.347 32.500 -0.037 0.000 0.714 226 K HN 0.137 nan 8.250 nan 0.000 0.438 227 R N 1.014 121.368 120.500 -0.243 0.000 2.097 227 R HA -0.210 4.131 4.340 0.001 0.000 0.236 227 R C 2.370 178.585 176.300 -0.141 0.000 1.135 227 R CA 1.741 57.709 56.100 -0.220 0.000 0.934 227 R CB -0.031 30.007 30.300 -0.437 0.000 0.846 227 R HN 0.122 nan 8.270 nan 0.000 0.431 228 Q N -0.045 119.581 119.800 -0.290 0.000 2.084 228 Q HA -0.079 4.262 4.340 0.001 0.000 0.202 228 Q C 2.200 178.177 176.000 -0.039 0.000 0.978 228 Q CA 1.932 57.506 55.803 -0.383 0.000 0.844 228 Q CB -0.180 27.807 28.738 -1.252 0.000 0.898 228 Q HN 0.320 nan 8.270 nan 0.000 0.426 229 S N 0.539 116.242 115.700 0.004 0.000 2.387 229 S HA -0.069 4.402 4.470 0.001 0.000 0.226 229 S C 1.824 176.666 174.600 0.404 0.000 1.026 229 S CA 0.421 58.805 58.200 0.307 0.000 0.972 229 S CB -0.083 63.161 63.200 0.072 0.000 0.814 229 S HN 0.168 nan 8.310 nan 0.000 0.477 230 L N 2.107 123.475 121.223 0.243 0.000 1.994 230 L HA -0.024 4.317 4.340 0.001 0.000 0.208 230 L C 2.352 179.365 176.870 0.239 0.000 1.071 230 L CA 1.767 56.753 54.840 0.243 0.000 0.745 230 L CB -1.093 41.068 42.059 0.169 0.000 0.892 230 L HN 0.260 nan 8.230 nan 0.000 0.431 231 K N -0.692 119.830 120.400 0.203 0.000 2.032 231 K HA -0.231 4.090 4.320 0.001 0.000 0.209 231 K C 2.171 178.897 176.600 0.209 0.000 1.048 231 K CA 1.592 57.993 56.287 0.190 0.000 0.927 231 K CB -0.231 32.365 32.500 0.160 0.000 0.712 231 K HN 0.137 nan 8.250 nan 0.000 0.441 232 L N 1.370 122.768 121.223 0.293 0.000 2.017 232 L HA -0.158 4.183 4.340 0.001 0.000 0.208 232 L C 2.116 179.108 176.870 0.203 0.000 1.073 232 L CA 1.369 56.376 54.840 0.278 0.000 0.745 232 L CB -0.822 41.484 42.059 0.412 0.000 0.894 232 L HN 0.240 nan 8.230 nan 0.000 0.432 233 L N 0.379 121.756 121.223 0.256 0.000 2.030 233 L HA -0.234 4.107 4.340 0.001 0.000 0.222 233 L C 2.341 179.236 176.870 0.041 0.000 1.082 233 L CA 2.482 57.374 54.840 0.088 0.000 0.785 233 L CB -1.615 40.538 42.059 0.156 0.000 0.895 233 L HN 0.415 nan 8.230 nan 0.000 0.439 234 G N -2.062 106.799 108.800 0.102 0.000 2.408 234 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 234 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 234 G C 1.483 176.414 174.900 0.052 0.000 1.150 234 G CA 0.757 45.908 45.100 0.086 0.000 0.776 234 G HN 0.521 nan 8.290 nan 0.000 0.542 235 E N -0.131 120.106 120.200 0.061 0.000 2.051 235 E HA -0.016 4.335 4.350 0.001 0.000 0.192 235 E C 2.596 179.212 176.600 0.026 0.000 0.991 235 E CA 0.521 56.946 56.400 0.042 0.000 0.799 235 E CB -0.166 29.564 29.700 0.050 0.000 0.748 235 E HN 0.349 nan 8.360 nan 0.000 0.449 236 L N 0.379 121.613 121.223 0.018 0.000 2.012 236 L HA -0.234 4.107 4.340 0.001 0.000 0.210 236 L C 2.399 179.270 176.870 0.002 0.000 1.073 236 L CA 1.153 55.995 54.840 0.003 0.000 0.748 236 L CB -0.475 41.581 42.059 -0.005 0.000 0.891 236 L HN 0.246 nan 8.230 nan 0.000 0.431 237 L N -0.737 120.468 121.223 -0.031 0.000 2.275 237 L HA -0.166 4.175 4.340 0.001 0.000 0.215 237 L C 2.135 178.999 176.870 -0.011 0.000 1.119 237 L CA 0.726 55.532 54.840 -0.056 0.000 0.790 237 L CB -0.194 41.790 42.059 -0.124 0.000 0.919 237 L HN 0.289 nan 8.230 nan 0.000 0.443 238 L N -1.161 120.072 121.223 0.016 0.000 2.592 238 L HA 0.089 4.430 4.340 0.001 0.000 0.227 238 L C 0.625 177.527 176.870 0.052 0.000 1.127 238 L CA -0.209 54.652 54.840 0.036 0.000 0.884 238 L CB -0.054 42.025 42.059 0.033 0.000 1.065 238 L HN 0.123 nan 8.230 nan 0.000 0.457 239 D N 1.205 121.640 120.400 0.060 0.000 2.351 239 D HA -0.011 4.630 4.640 0.001 0.000 0.251 239 D C 1.279 177.638 176.300 0.097 0.000 1.137 239 D CA -0.177 53.872 54.000 0.083 0.000 0.879 239 D CB 1.199 42.060 40.800 0.101 0.000 1.181 239 D HN 0.216 nan 8.370 nan 0.000 0.448 240 R N 2.960 123.484 120.500 0.041 0.000 2.235 240 R HA -0.065 4.276 4.340 0.001 0.000 0.213 240 R C 1.137 177.432 176.300 -0.009 0.000 1.059 240 R CA 0.902 57.003 56.100 0.002 0.000 0.997 240 R CB -0.412 29.818 30.300 -0.116 0.000 0.884 240 R HN 0.503 nan 8.270 nan 0.000 0.462 241 H N 0.833 119.937 119.070 0.056 0.000 2.457 241 H HA 0.069 4.626 4.556 0.002 0.000 0.294 241 H C 0.678 176.057 175.328 0.085 0.000 1.064 241 H CA 1.232 57.314 56.048 0.057 0.000 1.330 241 H CB 0.175 29.961 29.762 0.039 0.000 1.395 241 H HN 0.284 nan 8.280 nan 0.000 0.541 242 N N 0.344 119.167 118.700 0.205 0.000 2.327 242 N HA -0.039 4.701 4.740 0.001 0.000 0.231 242 N C 0.669 176.271 175.510 0.153 0.000 1.130 242 N CA -0.018 53.125 53.050 0.154 0.000 0.845 242 N CB -0.130 38.420 38.487 0.104 0.000 1.073 242 N HN 0.297 nan 8.380 nan 0.000 0.496 243 F N 1.489 121.450 119.950 0.018 0.000 2.202 243 F HA -0.187 4.341 4.527 0.001 0.000 0.301 243 F C 1.970 177.761 175.800 -0.015 0.000 1.082 243 F CA 1.321 59.316 58.000 -0.009 0.000 1.313 243 F CB 0.141 39.128 39.000 -0.022 0.000 1.024 243 F HN -0.011 nan 8.300 nan 0.000 0.495 244 T N 0.943 115.546 114.554 0.081 0.000 2.852 244 T HA 0.058 4.409 4.350 0.001 0.000 0.256 244 T C 1.161 175.812 174.700 -0.081 0.000 1.038 244 T CA 0.584 62.665 62.100 -0.032 0.000 1.141 244 T CB -0.273 68.622 68.868 0.045 0.000 0.869 244 T HN -0.028 nan 8.240 nan 0.000 0.439 248 K N 0.354 120.612 120.400 -0.238 0.000 2.001 248 K HA 0.001 4.322 4.320 0.001 0.000 0.208 248 K C 2.006 178.504 176.600 -0.169 0.000 1.048 248 K CA 1.415 57.552 56.287 -0.250 0.000 0.932 248 K CB -0.176 32.060 32.500 -0.440 0.000 0.715 248 K HN 0.369 nan 8.250 nan 0.000 0.437 249 Y N 1.862 122.024 120.300 -0.231 0.000 2.224 249 Y HA -0.153 4.398 4.550 0.001 0.000 0.289 249 Y C 1.762 177.515 175.900 -0.245 0.000 1.146 249 Y CA 1.717 59.709 58.100 -0.180 0.000 1.182 249 Y CB -0.042 38.249 38.460 -0.281 0.000 0.983 249 Y HN 0.140 nan 8.280 nan 0.000 0.524 250 I N -1.108 119.279 120.570 -0.306 0.000 3.646 250 I HA 0.055 4.226 4.170 0.001 0.000 0.301 250 I C 1.483 177.428 176.117 -0.286 0.000 1.276 250 I CA 1.065 61.882 61.300 -0.805 0.000 1.254 250 I CB -0.464 36.972 38.000 -0.940 0.000 1.020 250 I HN 0.234 nan 8.210 nan 0.000 0.473 251 S N -0.179 115.432 115.700 -0.149 0.000 2.556 251 S HA 0.238 4.709 4.470 0.001 0.000 0.216 251 S C 0.635 175.227 174.600 -0.014 0.000 0.970 251 S CA -0.437 57.725 58.200 -0.063 0.000 0.912 251 S CB -0.224 62.916 63.200 -0.100 0.000 0.790 251 S HN 0.429 nan 8.310 nan 0.000 0.504 252 K N 2.439 122.836 120.400 -0.004 0.000 2.268 252 K HA 0.314 4.635 4.320 0.001 0.000 0.276 252 K C -2.201 174.407 176.600 0.012 0.000 1.080 252 K CA -2.357 53.917 56.287 -0.021 0.000 0.910 252 K CB 1.246 33.693 32.500 -0.089 0.000 1.163 252 K HN -0.022 nan 8.250 nan 0.000 0.465 253 P HA -0.271 nan 4.420 nan 0.000 0.217 253 P C 0.802 178.072 177.300 -0.050 0.000 1.158 253 P CA 1.370 64.456 63.100 -0.023 0.000 0.887 253 P CB 0.316 32.003 31.700 -0.022 0.000 0.792 254 E N -0.749 119.430 120.200 -0.036 0.000 2.097 254 E HA -0.198 4.152 4.350 0.001 0.000 0.196 254 E C 1.726 178.301 176.600 -0.040 0.000 1.000 254 E CA 1.136 57.520 56.400 -0.028 0.000 0.804 254 E CB -1.063 28.633 29.700 -0.006 0.000 0.740 254 E HN 0.362 nan 8.360 nan 0.000 0.454 255 N N 0.758 119.413 118.700 -0.074 0.000 2.188 255 N HA -0.125 4.616 4.740 0.001 0.000 0.184 255 N C 1.928 177.327 175.510 -0.185 0.000 1.018 255 N CA 0.468 53.470 53.050 -0.080 0.000 0.858 255 N CB -0.407 37.926 38.487 -0.257 0.000 0.989 255 N HN 0.115 nan 8.380 nan 0.000 0.426 256 L N 1.774 122.760 121.223 -0.394 0.000 2.093 256 L HA -0.055 4.286 4.340 0.001 0.000 0.208 256 L C 1.768 178.448 176.870 -0.318 0.000 1.085 256 L CA 1.700 56.117 54.840 -0.706 0.000 0.755 256 L CB -0.356 41.338 42.059 -0.608 0.000 0.904 256 L HN -0.011 nan 8.230 nan 0.000 0.435 257 K N -0.666 119.624 120.400 -0.182 0.000 2.148 257 K HA -0.090 4.231 4.320 0.001 0.000 0.204 257 K C 1.037 177.572 176.600 -0.108 0.000 1.050 257 K CA 0.416 56.630 56.287 -0.122 0.000 0.942 257 K CB -0.380 32.076 32.500 -0.073 0.000 0.724 257 K HN 0.206 nan 8.250 nan 0.000 0.446 262 L N 1.804 122.960 121.223 -0.111 0.000 2.275 262 L HA 0.088 4.429 4.340 0.001 0.000 0.215 262 L C 1.926 178.768 176.870 -0.047 0.000 1.119 262 L CA 0.861 55.669 54.840 -0.053 0.000 0.790 262 L CB -0.172 41.882 42.059 -0.008 0.000 0.919 262 L HN 0.227 nan 8.230 nan 0.000 0.443 263 L N 0.139 121.265 121.223 -0.162 0.000 2.265 263 L HA -0.165 4.176 4.340 0.001 0.000 0.215 263 L C 1.710 178.506 176.870 -0.123 0.000 1.117 263 L CA 1.051 55.758 54.840 -0.222 0.000 0.782 263 L CB -0.298 41.370 42.059 -0.652 0.000 0.914 263 L HN 0.431 nan 8.230 nan 0.000 0.441 264 R N -0.985 119.438 120.500 -0.128 0.000 2.831 264 R HA 0.203 4.544 4.340 0.001 0.000 0.337 264 R C -0.051 176.274 176.300 0.041 0.000 1.200 264 R CA -0.297 55.789 56.100 -0.022 0.000 1.088 264 R CB -0.320 29.929 30.300 -0.085 0.000 1.397 264 R HN 0.030 nan 8.270 nan 0.000 0.581 265 D N 1.867 122.311 120.400 0.073 0.000 2.304 265 D HA -0.022 4.619 4.640 0.001 0.000 0.247 265 D C 0.322 176.681 176.300 0.099 0.000 1.089 265 D CA -0.170 53.875 54.000 0.076 0.000 0.910 265 D CB 1.346 42.200 40.800 0.090 0.000 1.199 265 D HN 0.279 nan 8.370 nan 0.000 0.426 266 K N 1.455 121.900 120.400 0.075 0.000 2.442 266 K HA -0.133 4.188 4.320 0.001 0.000 0.199 266 K C 0.396 177.040 176.600 0.072 0.000 1.044 266 K CA 0.505 56.831 56.287 0.065 0.000 0.941 266 K CB 0.085 32.608 32.500 0.039 0.000 0.759 266 K HN 0.186 nan 8.250 nan 0.000 0.472 267 S N 0.107 115.871 115.700 0.107 0.000 2.449 267 S HA 0.202 4.673 4.470 0.001 0.000 0.310 267 S C 0.704 175.398 174.600 0.156 0.000 1.096 267 S CA -1.007 57.261 58.200 0.115 0.000 1.095 267 S CB 1.650 64.944 63.200 0.156 0.000 1.007 267 S HN 0.445 nan 8.310 nan 0.000 0.474 268 R N 4.038 124.603 120.500 0.108 0.000 2.115 268 R HA -0.065 4.276 4.340 0.001 0.000 0.230 268 R C 0.682 177.074 176.300 0.153 0.000 1.111 268 R CA 1.636 57.797 56.100 0.102 0.000 0.976 268 R CB -0.476 29.824 30.300 0.000 0.000 0.870 268 R HN 0.604 nan 8.270 nan 0.000 0.445 269 N N 0.866 119.676 118.700 0.184 0.000 2.270 269 N HA -0.088 4.653 4.740 0.001 0.000 0.181 269 N C 1.584 177.264 175.510 0.282 0.000 1.016 269 N CA 0.922 54.119 53.050 0.245 0.000 0.870 269 N CB -0.061 38.596 38.487 0.283 0.000 0.979 269 N HN 0.221 nan 8.380 nan 0.000 0.431 270 I N 1.747 122.476 120.570 0.265 0.000 2.233 270 I HA -0.152 4.019 4.170 0.001 0.000 0.243 270 I C 2.103 178.366 176.117 0.243 0.000 1.093 270 I CA 0.964 62.388 61.300 0.207 0.000 1.380 270 I CB -1.304 36.800 38.000 0.174 0.000 1.067 270 I HN 0.167 nan 8.210 nan 0.000 0.413 271 Q N -0.438 119.539 119.800 0.294 0.000 2.152 271 Q HA -0.257 4.084 4.340 0.001 0.000 0.206 271 Q C 2.227 178.526 176.000 0.498 0.000 0.985 271 Q CA 1.764 57.801 55.803 0.391 0.000 0.863 271 Q CB -0.444 28.625 28.738 0.551 0.000 0.904 271 Q HN 0.409 nan 8.270 nan 0.000 0.422 272 F N 1.796 121.905 119.950 0.265 0.000 2.163 272 F HA -0.119 4.409 4.527 0.002 0.000 0.297 272 F C 2.015 177.901 175.800 0.142 0.000 1.094 272 F CA 1.236 59.330 58.000 0.156 0.000 1.290 272 F CB 0.047 39.037 39.000 -0.016 0.000 1.017 272 F HN -0.058 nan 8.300 nan 0.000 0.483 273 E N 0.461 120.750 120.200 0.149 0.000 2.106 273 E HA -0.129 4.222 4.350 0.001 0.000 0.192 273 E C 2.404 179.085 176.600 0.135 0.000 0.984 273 E CA 1.081 57.545 56.400 0.107 0.000 0.806 273 E CB -0.801 29.004 29.700 0.174 0.000 0.750 273 E HN 0.453 nan 8.360 nan 0.000 0.458 274 A N 0.874 123.796 122.820 0.170 0.000 1.972 274 A HA -0.162 4.159 4.320 0.001 0.000 0.219 274 A C 2.044 179.750 177.584 0.203 0.000 1.169 274 A CA 0.974 53.114 52.037 0.170 0.000 0.635 274 A CB -0.855 18.216 19.000 0.119 0.000 0.810 274 A HN 0.283 nan 8.150 nan 0.000 0.446 275 F N 0.380 120.339 119.950 0.015 0.000 2.120 275 F HA -0.285 4.243 4.527 0.001 0.000 0.300 275 F C 2.368 178.208 175.800 0.066 0.000 1.095 275 F CA 2.333 60.356 58.000 0.039 0.000 1.249 275 F CB -0.133 38.885 39.000 0.030 0.000 0.995 275 F HN 0.383 nan 8.300 nan 0.000 0.480 276 H N -1.041 118.210 119.070 0.303 0.000 2.502 276 H HA 0.022 4.579 4.556 0.001 0.000 0.283 276 H C 2.394 177.793 175.328 0.119 0.000 1.015 276 H CA 1.362 57.521 56.048 0.185 0.000 1.298 276 H CB -0.421 29.404 29.762 0.106 0.000 1.411 276 H HN 0.264 nan 8.280 nan 0.000 0.556 277 V N 0.441 120.510 119.914 0.258 0.000 2.379 277 V HA -0.166 3.955 4.120 0.001 0.000 0.243 277 V C 2.226 178.509 176.094 0.315 0.000 1.035 277 V CA 0.998 63.457 62.300 0.265 0.000 1.035 277 V CB -0.719 31.282 31.823 0.297 0.000 0.673 277 V HN 0.177 nan 8.190 nan 0.000 0.457 278 F N 2.371 122.384 119.950 0.106 0.000 2.147 278 F HA -0.271 4.257 4.527 0.001 0.000 0.301 278 F C 2.401 178.179 175.800 -0.038 0.000 1.084 278 F CA 2.304 60.306 58.000 0.003 0.000 1.268 278 F CB -0.244 38.650 39.000 -0.175 0.000 1.009 278 F HN 0.125 nan 8.300 nan 0.000 0.486 279 K N 0.093 120.332 120.400 -0.268 0.000 2.486 279 K HA -0.026 4.295 4.320 0.001 0.000 0.194 279 K C 1.561 178.048 176.600 -0.188 0.000 1.033 279 K CA 1.303 57.363 56.287 -0.378 0.000 1.004 279 K CB -0.339 31.947 32.500 -0.357 0.000 0.798 279 K HN 0.334 nan 8.250 nan 0.000 0.495 280 V N 0.618 120.482 119.914 -0.084 0.000 2.500 280 V HA -0.085 4.036 4.120 0.001 0.000 0.243 280 V C 1.950 177.966 176.094 -0.130 0.000 1.039 280 V CA 0.926 63.180 62.300 -0.077 0.000 1.053 280 V CB -0.688 31.095 31.823 -0.067 0.000 0.695 280 V HN 0.074 nan 8.190 nan 0.000 0.463 281 F N 0.792 120.616 119.950 -0.208 0.000 2.087 281 F HA -0.237 4.291 4.527 0.001 0.000 0.299 281 F C 2.345 177.980 175.800 -0.275 0.000 1.100 281 F CA 2.249 60.118 58.000 -0.219 0.000 1.226 281 F CB -0.821 38.036 39.000 -0.239 0.000 0.983 281 F HN -0.034 nan 8.300 nan 0.000 0.479 282 V N -0.479 119.289 119.914 -0.243 0.000 2.379 282 V HA -0.217 3.904 4.120 0.001 0.000 0.245 282 V C 2.463 178.442 176.094 -0.191 0.000 1.044 282 V CA 1.533 63.661 62.300 -0.286 0.000 1.036 282 V CB -1.466 30.070 31.823 -0.480 0.000 0.664 282 V HN 0.359 nan 8.190 nan 0.000 0.453 283 A N 0.920 123.654 122.820 -0.143 0.000 2.178 283 A HA -0.142 4.179 4.320 0.001 0.000 0.218 283 A C 1.305 178.894 177.584 0.010 0.000 1.157 283 A CA 1.062 53.090 52.037 -0.014 0.000 0.689 283 A CB -0.921 18.128 19.000 0.081 0.000 0.787 283 A HN 0.644 nan 8.150 nan 0.000 0.465 284 N N 0.227 118.901 118.700 -0.043 0.000 2.442 284 N HA 0.223 4.963 4.740 0.001 0.000 0.265 284 N C -1.890 173.610 175.510 -0.016 0.000 1.138 284 N CA -1.822 51.206 53.050 -0.035 0.000 0.956 284 N CB 0.981 39.413 38.487 -0.091 0.000 1.067 284 N HN -0.081 nan 8.380 nan 0.000 0.474 285 P HA -0.047 nan 4.420 nan 0.000 0.218 285 P C -0.820 176.483 177.300 0.004 0.000 1.149 285 P CA 1.228 64.341 63.100 0.022 0.000 0.817 285 P CB 0.147 31.870 31.700 0.039 0.000 0.785 286 N N -0.038 118.658 118.700 -0.006 0.000 2.707 286 N HA 0.174 4.915 4.740 0.001 0.000 0.235 286 N C -0.746 174.744 175.510 -0.033 0.000 1.028 286 N CA -0.405 52.636 53.050 -0.016 0.000 0.906 286 N CB 0.562 39.042 38.487 -0.011 0.000 1.131 286 N HN -0.049 nan 8.380 nan 0.000 0.509 287 K N 0.946 121.328 120.400 -0.029 0.000 2.276 287 K HA 0.172 4.493 4.320 0.001 0.000 0.283 287 K C 0.615 177.201 176.600 -0.023 0.000 1.044 287 K CA -0.556 55.714 56.287 -0.028 0.000 0.944 287 K CB 0.622 33.110 32.500 -0.020 0.000 1.012 287 K HN 0.434 nan 8.250 nan 0.000 0.472 288 T N -0.894 113.645 114.554 -0.025 0.000 2.855 288 T HA -0.105 4.246 4.350 0.001 0.000 0.314 288 T C 1.334 176.026 174.700 -0.014 0.000 1.077 288 T CA -0.420 61.667 62.100 -0.022 0.000 1.095 288 T CB 1.121 69.972 68.868 -0.028 0.000 0.987 288 T HN 0.662 nan 8.240 nan 0.000 0.546 289 Q N 1.446 121.237 119.800 -0.015 0.000 2.077 289 Q HA -0.115 4.226 4.340 0.001 0.000 0.206 289 Q C -0.847 175.147 176.000 -0.010 0.000 0.989 289 Q CA 2.208 58.003 55.803 -0.012 0.000 0.853 289 Q CB -1.756 26.975 28.738 -0.012 0.000 0.907 289 Q HN 0.611 nan 8.270 nan 0.000 0.418 290 P HA -0.133 nan 4.420 nan 0.000 0.215 290 P C 1.541 178.838 177.300 -0.004 0.000 1.153 290 P CA 1.170 64.264 63.100 -0.009 0.000 0.853 290 P CB -0.166 31.528 31.700 -0.011 0.000 0.788 291 I N -1.529 119.044 120.570 0.006 0.000 2.252 291 I HA -0.161 4.010 4.170 0.001 0.000 0.245 291 I C 2.218 178.339 176.117 0.007 0.000 1.102 291 I CA 1.145 62.459 61.300 0.022 0.000 1.385 291 I CB -1.450 36.587 38.000 0.063 0.000 1.064 291 I HN -0.019 nan 8.210 nan 0.000 0.414 292 L N 1.326 122.548 121.223 -0.001 0.000 2.013 292 L HA -0.257 4.084 4.340 0.001 0.000 0.212 292 L C 2.138 179.002 176.870 -0.009 0.000 1.073 292 L CA 2.037 56.872 54.840 -0.008 0.000 0.753 292 L CB -0.877 41.175 42.059 -0.010 0.000 0.890 292 L HN 0.210 nan 8.230 nan 0.000 0.432 293 D N -0.743 119.652 120.400 -0.009 0.000 2.097 293 D HA -0.146 4.495 4.640 0.001 0.000 0.197 293 D C 2.368 178.661 176.300 -0.012 0.000 0.984 293 D CA 1.528 55.522 54.000 -0.010 0.000 0.826 293 D CB -0.105 40.689 40.800 -0.010 0.000 0.973 293 D HN 0.388 nan 8.370 nan 0.000 0.460 294 I N 1.072 121.634 120.570 -0.015 0.000 2.143 294 I HA -0.324 3.846 4.170 0.001 0.000 0.245 294 I C 2.470 178.580 176.117 -0.012 0.000 1.068 294 I CA 1.078 62.366 61.300 -0.020 0.000 1.326 294 I CB -0.259 37.722 38.000 -0.031 0.000 1.028 294 I HN 0.012 nan 8.210 nan 0.000 0.412 295 L N -0.331 120.890 121.223 -0.003 0.000 2.046 295 L HA -0.216 4.125 4.340 0.001 0.000 0.208 295 L C 2.485 179.358 176.870 0.005 0.000 1.077 295 L CA 1.258 56.104 54.840 0.011 0.000 0.747 295 L CB -0.518 41.542 42.059 0.003 0.000 0.896 295 L HN 0.301 nan 8.230 nan 0.000 0.432 296 L N -0.438 120.784 121.223 -0.002 0.000 2.156 296 L HA -0.159 4.182 4.340 0.001 0.000 0.208 296 L C 2.607 179.475 176.870 -0.003 0.000 1.095 296 L CA 1.073 55.911 54.840 -0.003 0.000 0.770 296 L CB -0.313 41.743 42.059 -0.005 0.000 0.914 296 L HN 0.221 nan 8.230 nan 0.000 0.439 297 K N 0.141 120.537 120.400 -0.007 0.000 2.103 297 K HA -0.126 4.194 4.320 0.001 0.000 0.207 297 K C 1.101 177.694 176.600 -0.011 0.000 1.048 297 K CA 1.259 57.540 56.287 -0.010 0.000 0.930 297 K CB -0.034 32.457 32.500 -0.016 0.000 0.716 297 K HN 0.397 nan 8.250 nan 0.000 0.444 298 N N 0.513 119.206 118.700 -0.011 0.000 2.238 298 N HA -0.027 4.714 4.740 0.001 0.000 0.222 298 N C 0.932 176.442 175.510 0.000 0.000 1.133 298 N CA -0.053 52.988 53.050 -0.015 0.000 0.854 298 N CB 0.739 39.204 38.487 -0.036 0.000 1.041 298 N HN 0.260 nan 8.380 nan 0.000 0.510 299 Q N 1.961 121.766 119.800 0.008 0.000 1.867 299 Q HA -0.273 4.068 4.340 0.001 0.000 0.243 299 Q C 1.910 177.925 176.000 0.025 0.000 1.036 299 Q CA 2.593 58.407 55.803 0.018 0.000 0.889 299 Q CB -0.159 28.587 28.738 0.013 0.000 0.983 299 Q HN 0.360 nan 8.270 nan 0.000 0.418 300 A N 0.984 123.816 122.820 0.021 0.000 1.909 300 A HA -0.307 4.014 4.320 0.001 0.000 0.221 300 A C 2.012 179.618 177.584 0.036 0.000 1.223 300 A CA 2.526 54.579 52.037 0.027 0.000 0.658 300 A CB -0.775 18.237 19.000 0.020 0.000 0.831 300 A HN 0.515 nan 8.150 nan 0.000 0.462 301 K N -0.655 119.760 120.400 0.026 0.000 2.103 301 K HA -0.097 4.224 4.320 0.001 0.000 0.207 301 K C 1.954 178.589 176.600 0.058 0.000 1.048 301 K CA 1.439 57.746 56.287 0.032 0.000 0.930 301 K CB -0.445 32.053 32.500 -0.002 0.000 0.716 301 K HN 0.537 nan 8.250 nan 0.000 0.444 302 L N 0.717 121.966 121.223 0.043 0.000 1.994 302 L HA -0.225 4.116 4.340 0.001 0.000 0.208 302 L C 2.394 179.347 176.870 0.139 0.000 1.071 302 L CA 1.247 56.136 54.840 0.080 0.000 0.745 302 L CB -0.590 41.516 42.059 0.078 0.000 0.892 302 L HN 0.116 nan 8.230 nan 0.000 0.431 303 I N -0.106 120.523 120.570 0.099 0.000 2.113 303 I HA -0.374 3.797 4.170 0.001 0.000 0.242 303 I C 2.740 178.917 176.117 0.100 0.000 1.064 303 I CA 1.894 63.249 61.300 0.092 0.000 1.320 303 I CB -0.558 37.479 38.000 0.061 0.000 1.028 303 I HN 0.380 nan 8.210 nan 0.000 0.406 304 E N 1.000 121.259 120.200 0.098 0.000 2.058 304 E HA -0.288 4.063 4.350 0.001 0.000 0.194 304 E C 2.302 178.979 176.600 0.129 0.000 0.997 304 E CA 1.626 58.083 56.400 0.095 0.000 0.801 304 E CB -0.270 29.480 29.700 0.083 0.000 0.746 304 E HN 0.475 nan 8.360 nan 0.000 0.450 305 F N 1.391 121.353 119.950 0.021 0.000 2.026 305 F HA -0.237 4.291 4.527 0.002 0.000 0.296 305 F C 2.295 178.147 175.800 0.087 0.000 1.133 305 F CA 1.831 59.846 58.000 0.026 0.000 1.188 305 F CB -0.321 38.642 39.000 -0.062 0.000 0.968 305 F HN -0.011 nan 8.300 nan 0.000 0.476 306 L N -0.202 121.090 121.223 0.116 0.000 2.013 306 L HA -0.303 4.038 4.340 0.001 0.000 0.212 306 L C 2.435 179.329 176.870 0.041 0.000 1.073 306 L CA 1.690 56.581 54.840 0.085 0.000 0.753 306 L CB -1.070 41.104 42.059 0.191 0.000 0.890 306 L HN 0.103 nan 8.230 nan 0.000 0.432 307 S N -0.615 115.108 115.700 0.038 0.000 2.462 307 S HA -0.152 4.319 4.470 0.001 0.000 0.243 307 S C 1.522 176.119 174.600 -0.006 0.000 1.003 307 S CA 1.224 59.436 58.200 0.020 0.000 0.970 307 S CB -0.136 63.081 63.200 0.028 0.000 0.762 307 S HN 0.417 nan 8.310 nan 0.000 0.510 308 K N -0.342 120.036 120.400 -0.036 0.000 2.438 308 K HA 0.203 4.524 4.320 0.001 0.000 0.206 308 K C -0.448 176.105 176.600 -0.078 0.000 1.081 308 K CA -0.278 55.980 56.287 -0.049 0.000 1.053 308 K CB 0.414 32.892 32.500 -0.036 0.000 0.908 308 K HN 0.299 nan 8.250 nan 0.000 0.556 309 F N 3.880 123.663 119.950 -0.278 0.000 2.404 309 F HA 0.071 4.599 4.527 0.001 0.000 0.359 309 F C 0.299 176.050 175.800 -0.082 0.000 1.134 309 F CA 0.170 57.966 58.000 -0.340 0.000 1.160 309 F CB -0.010 38.656 39.000 -0.557 0.000 1.186 309 F HN 0.143 nan 8.300 nan 0.000 0.526 310 Q N 3.670 123.132 119.800 -0.563 0.000 2.451 310 Q HA -0.327 4.014 4.340 0.001 0.000 0.305 310 Q C 0.609 176.510 176.000 -0.165 0.000 1.345 310 Q CA 0.608 56.137 55.803 -0.457 0.000 0.854 310 Q CB -1.226 27.058 28.738 -0.756 0.000 1.162 310 Q HN 0.727 nan 8.270 nan 0.000 0.440 311 N N 1.150 119.780 118.700 -0.116 0.000 2.519 311 N HA -0.117 4.624 4.740 0.001 0.000 0.186 311 N C 1.043 176.531 175.510 -0.036 0.000 1.062 311 N CA 1.501 54.521 53.050 -0.050 0.000 0.910 311 N CB 0.010 38.469 38.487 -0.047 0.000 0.958 311 N HN 0.590 nan 8.380 nan 0.000 0.445 312 D N -0.294 120.065 120.400 -0.069 0.000 2.347 312 D HA -0.101 4.540 4.640 0.001 0.000 0.215 312 D C 0.621 176.881 176.300 -0.066 0.000 0.976 312 D CA 0.172 54.133 54.000 -0.066 0.000 0.884 312 D CB -0.144 40.604 40.800 -0.085 0.000 0.915 312 D HN 0.078 nan 8.370 nan 0.000 0.526 313 R N 1.227 121.687 120.500 -0.066 0.000 2.612 313 R HA 0.159 4.499 4.340 0.001 0.000 0.273 313 R C 0.288 176.617 176.300 0.048 0.000 1.376 313 R CA 0.003 56.061 56.100 -0.071 0.000 1.171 313 R CB 0.062 30.261 30.300 -0.168 0.000 1.151 313 R HN 0.008 nan 8.270 nan 0.000 0.560 314 T N 0.679 115.244 114.554 0.018 0.000 3.010 314 T HA -0.040 4.311 4.350 0.001 0.000 0.252 314 T C 1.144 175.878 174.700 0.056 0.000 1.047 314 T CA 0.280 62.407 62.100 0.045 0.000 1.140 314 T CB 0.168 69.047 68.868 0.018 0.000 0.885 314 T HN 0.412 nan 8.240 nan 0.000 0.464 315 E N 2.146 122.364 120.200 0.030 0.000 2.086 315 E HA -0.133 4.218 4.350 0.001 0.000 0.205 315 E C 1.071 177.714 176.600 0.073 0.000 1.027 315 E CA 0.977 57.397 56.400 0.034 0.000 0.830 315 E CB -0.558 29.146 29.700 0.007 0.000 0.751 315 E HN 0.320 nan 8.360 nan 0.000 0.456 316 D N 1.112 121.573 120.400 0.102 0.000 2.429 316 D HA -0.072 4.569 4.640 0.001 0.000 0.253 316 D C 0.889 177.329 176.300 0.233 0.000 1.294 316 D CA 0.159 54.266 54.000 0.177 0.000 1.063 316 D CB 0.266 41.192 40.800 0.209 0.000 1.096 316 D HN 0.054 nan 8.370 nan 0.000 0.516 317 E N 2.471 122.767 120.200 0.159 0.000 2.058 317 E HA -0.235 4.116 4.350 0.001 0.000 0.194 317 E C 1.461 178.161 176.600 0.167 0.000 0.997 317 E CA 0.937 57.419 56.400 0.137 0.000 0.801 317 E CB 0.135 29.889 29.700 0.091 0.000 0.746 317 E HN 0.654 nan 8.360 nan 0.000 0.450 318 Q N -0.759 119.158 119.800 0.195 0.000 2.135 318 Q HA -0.185 4.156 4.340 0.001 0.000 0.204 318 Q C 2.189 178.381 176.000 0.320 0.000 0.981 318 Q CA 1.427 57.359 55.803 0.217 0.000 0.856 318 Q CB -0.243 28.618 28.738 0.204 0.000 0.902 318 Q HN 0.242 nan 8.270 nan 0.000 0.425 319 F N 1.344 121.425 119.950 0.219 0.000 2.084 319 F HA -0.157 4.370 4.527 0.001 0.000 0.296 319 F C 1.543 177.457 175.800 0.191 0.000 1.111 319 F CA 2.068 60.217 58.000 0.248 0.000 1.224 319 F CB -0.556 38.586 39.000 0.238 0.000 0.991 319 F HN 0.145 nan 8.300 nan 0.000 0.471 320 N N 0.121 118.828 118.700 0.011 0.000 2.069 320 N HA -0.231 4.510 4.740 0.001 0.000 0.191 320 N C 1.400 176.888 175.510 -0.037 0.000 1.031 320 N CA 1.387 54.354 53.050 -0.139 0.000 0.852 320 N CB -0.382 38.100 38.487 -0.009 0.000 1.018 320 N HN 0.275 nan 8.380 nan 0.000 0.423 321 D N 1.113 121.550 120.400 0.063 0.000 2.116 321 D HA -0.166 4.475 4.640 0.001 0.000 0.193 321 D C 1.744 178.141 176.300 0.161 0.000 0.998 321 D CA 1.184 55.242 54.000 0.096 0.000 0.836 321 D CB -0.320 40.537 40.800 0.094 0.000 0.951 321 D HN 0.404 nan 8.370 nan 0.000 0.449 322 E N 0.614 120.951 120.200 0.228 0.000 2.085 322 E HA -0.166 4.185 4.350 0.001 0.000 0.194 322 E C 2.115 178.934 176.600 0.365 0.000 0.994 322 E CA 0.881 57.495 56.400 0.358 0.000 0.801 322 E CB 0.027 30.052 29.700 0.541 0.000 0.743 322 E HN 0.259 nan 8.360 nan 0.000 0.453 323 K N 0.049 120.610 120.400 0.268 0.000 2.026 323 K HA -0.109 4.212 4.320 0.001 0.000 0.208 323 K C 2.323 179.015 176.600 0.153 0.000 1.048 323 K CA 1.518 57.931 56.287 0.211 0.000 0.929 323 K CB -0.199 32.248 32.500 -0.088 0.000 0.713 323 K HN 0.039 nan 8.250 nan 0.000 0.439 324 T N 0.244 114.867 114.554 0.114 0.000 2.867 324 T HA -0.158 4.192 4.350 0.001 0.000 0.268 324 T C 1.442 176.252 174.700 0.183 0.000 1.057 324 T CA 1.049 63.217 62.100 0.114 0.000 1.136 324 T CB -0.251 68.668 68.868 0.085 0.000 0.874 324 T HN 0.247 nan 8.240 nan 0.000 0.466 325 Y N 1.755 122.095 120.300 0.067 0.000 2.184 325 Y HA 0.074 4.625 4.550 0.001 0.000 0.290 325 Y C 1.909 177.844 175.900 0.059 0.000 1.129 325 Y CA 0.749 58.884 58.100 0.058 0.000 1.144 325 Y CB -0.679 37.817 38.460 0.059 0.000 0.995 325 Y HN 0.133 nan 8.280 nan 0.000 0.513 326 L N -1.190 120.038 121.223 0.009 0.000 2.042 326 L HA -0.235 4.106 4.340 0.001 0.000 0.210 326 L C 2.415 179.245 176.870 -0.067 0.000 1.076 326 L CA 1.244 56.004 54.840 -0.134 0.000 0.749 326 L CB -1.066 41.004 42.059 0.018 0.000 0.893 326 L HN 0.056 nan 8.230 nan 0.000 0.432 327 V N 0.424 120.361 119.914 0.038 0.000 2.324 327 V HA -0.355 3.765 4.120 0.001 0.000 0.250 327 V C 2.665 178.764 176.094 0.009 0.000 1.060 327 V CA 2.343 64.669 62.300 0.044 0.000 1.042 327 V CB -0.551 31.314 31.823 0.069 0.000 0.650 327 V HN 0.489 nan 8.190 nan 0.000 0.450 328 K N -0.814 119.591 120.400 0.008 0.000 2.001 328 K HA -0.197 4.124 4.320 0.001 0.000 0.208 328 K C 2.323 178.891 176.600 -0.053 0.000 1.048 328 K CA 1.335 57.629 56.287 0.011 0.000 0.932 328 K CB -0.242 32.307 32.500 0.083 0.000 0.715 328 K HN 0.305 nan 8.250 nan 0.000 0.437 329 Q N 0.887 120.572 119.800 -0.191 0.000 2.047 329 Q HA -0.231 4.110 4.340 0.001 0.000 0.211 329 Q C 2.185 178.112 176.000 -0.122 0.000 1.005 329 Q CA 2.058 57.717 55.803 -0.240 0.000 0.866 329 Q CB -0.368 28.073 28.738 -0.494 0.000 0.938 329 Q HN 0.482 nan 8.270 nan 0.000 0.414 330 I N -0.092 120.420 120.570 -0.096 0.000 2.142 330 I HA -0.272 3.899 4.170 0.001 0.000 0.240 330 I C 2.454 178.560 176.117 -0.017 0.000 1.078 330 I CA 1.175 62.451 61.300 -0.039 0.000 1.343 330 I CB -0.641 37.361 38.000 0.004 0.000 1.046 330 I HN 0.220 nan 8.210 nan 0.000 0.405 331 R N 0.691 121.188 120.500 -0.006 0.000 2.185 331 R HA -0.202 4.139 4.340 0.001 0.000 0.247 331 R C 0.983 177.283 176.300 0.001 0.000 1.159 331 R CA 1.497 57.600 56.100 0.005 0.000 0.988 331 R CB -0.185 30.124 30.300 0.014 0.000 0.871 331 R HN 0.352 nan 8.270 nan 0.000 0.458 332 D N -0.404 119.990 120.400 -0.010 0.000 2.325 332 D HA 0.112 4.753 4.640 0.001 0.000 0.225 332 D C -0.400 175.894 176.300 -0.010 0.000 1.096 332 D CA 0.258 54.255 54.000 -0.005 0.000 0.844 332 D CB 0.238 41.038 40.800 -0.000 0.000 0.925 332 D HN 0.101 nan 8.370 nan 0.000 0.513 333 L N 0.296 121.510 121.223 -0.014 0.000 2.325 333 L HA 0.639 4.980 4.340 0.001 0.000 0.279 333 L C 0.647 177.514 176.870 -0.005 0.000 1.054 333 L CA -0.198 54.634 54.840 -0.013 0.000 0.804 333 L CB 1.309 43.357 42.059 -0.018 0.000 1.200 333 L HN -0.102 nan 8.230 nan 0.000 0.436 334 K N 0.000 120.398 120.400 -0.004 0.000 2.780 334 K HA 0.000 4.321 4.320 0.001 0.000 0.191 334 K CA 0.000 nan 56.287 nan 0.000 0.838 334 K CB 0.000 nan 32.500 nan 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543