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 3dw8_1_C DATA FIRST_RESID 6 DATA SEQUENCE FTKELDQWIE QLNECKQLSE SQVKSLCEKA KEILTKESNV QEVRCPVTVC DATA SEQUENCE GDVHGQFHDL MELFRIGGKS PDTNYLFMGD YVDRGYYSVE TVTLLVALKV DATA SEQUENCE RYRERITILR GNHESRQITQ VYGFYDECLR KYGNANVWKY FTDLFDYLPL DATA SEQUENCE TALVDGQIFC LHGGLSPSID TLDHIRALDR LQEVPHEGPM CDLLWSDPDD DATA SEQUENCE RGGWGISPRG AGYTFGQDIS ETFNHANGLT LVSRAHQLVM EGYNWCHDRN DATA SEQUENCE VVTIFSAPNY CYRCGNQAAI MELDDTLKYS FLQFDPAP 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.682 175.800 -0.196 0.000 0.967 6 F CA 0.000 57.910 58.000 -0.150 0.000 1.383 6 F CB 0.000 38.917 39.000 -0.138 0.000 1.145 7 T N 2.922 117.218 114.554 -0.430 0.000 2.649 7 T HA -0.285 4.065 4.350 0.001 0.000 0.268 7 T C 1.605 176.001 174.700 -0.506 0.000 1.036 7 T CA 2.633 64.390 62.100 -0.572 0.000 1.157 7 T CB -0.490 68.198 68.868 -0.301 0.000 0.861 7 T HN 0.414 nan 8.240 nan 0.000 0.445 8 K N 1.167 121.380 120.400 -0.312 0.000 2.117 8 K HA -0.292 4.028 4.320 0.001 0.000 0.215 8 K C 2.256 178.673 176.600 -0.306 0.000 1.053 8 K CA 2.143 58.289 56.287 -0.236 0.000 0.935 8 K CB -0.348 32.066 32.500 -0.145 0.000 0.719 8 K HN 0.542 nan 8.250 nan 0.000 0.460 9 E N 0.830 120.753 120.200 -0.461 0.000 2.031 9 E HA -0.156 4.195 4.350 0.001 0.000 0.193 9 E C 2.210 178.335 176.600 -0.792 0.000 0.994 9 E CA 1.185 57.188 56.400 -0.662 0.000 0.800 9 E CB -0.172 28.968 29.700 -0.933 0.000 0.752 9 E HN 0.243 nan 8.360 nan 0.000 0.447 10 L N 1.197 121.927 121.223 -0.823 0.000 1.971 10 L HA -0.256 4.085 4.340 0.001 0.000 0.215 10 L C 2.102 178.853 176.870 -0.199 0.000 1.072 10 L CA 1.821 56.378 54.840 -0.472 0.000 0.758 10 L CB -1.011 40.753 42.059 -0.491 0.000 0.889 10 L HN 0.113 nan 8.230 nan 0.000 0.433 11 D N -0.542 119.718 120.400 -0.234 0.000 2.170 11 D HA -0.260 4.381 4.640 0.001 0.000 0.193 11 D C 2.265 178.548 176.300 -0.029 0.000 1.004 11 D CA 1.287 55.218 54.000 -0.115 0.000 0.860 11 D CB -0.131 40.600 40.800 -0.115 0.000 0.931 11 D HN 0.286 nan 8.370 nan 0.000 0.448 12 Q N -0.620 119.159 119.800 -0.034 0.000 1.994 12 Q HA -0.115 4.226 4.340 0.001 0.000 0.198 12 Q C 1.919 178.037 176.000 0.197 0.000 0.976 12 Q CA 1.067 56.907 55.803 0.061 0.000 0.828 12 Q CB -0.501 28.266 28.738 0.049 0.000 0.894 12 Q HN 0.379 nan 8.270 nan 0.000 0.432 13 W N 1.273 122.557 121.300 -0.027 0.000 2.290 13 W HA -0.211 4.449 4.660 0.001 0.000 0.311 13 W C 2.315 178.841 176.519 0.012 0.000 1.238 13 W CA 0.907 58.250 57.345 -0.003 0.000 1.255 13 W CB -1.040 28.413 29.460 -0.012 0.000 1.145 13 W HN 0.208 nan 8.180 nan 0.000 0.506 14 I N -0.591 120.121 120.570 0.237 0.000 2.202 14 I HA -0.274 3.897 4.170 0.001 0.000 0.242 14 I C 2.471 178.660 176.117 0.120 0.000 1.091 14 I CA 1.823 63.211 61.300 0.147 0.000 1.368 14 I CB -0.760 37.292 38.000 0.087 0.000 1.058 14 I HN -0.007 nan 8.210 nan 0.000 0.410 15 E N 1.028 121.288 120.200 0.100 0.000 2.097 15 E HA -0.338 4.013 4.350 0.001 0.000 0.196 15 E C 2.173 178.826 176.600 0.088 0.000 1.000 15 E CA 1.733 58.181 56.400 0.081 0.000 0.804 15 E CB -0.082 29.656 29.700 0.064 0.000 0.740 15 E HN 0.525 nan 8.360 nan 0.000 0.454 16 Q N 0.298 120.159 119.800 0.101 0.000 2.016 16 Q HA -0.140 4.201 4.340 0.001 0.000 0.200 16 Q C 2.468 178.506 176.000 0.062 0.000 0.978 16 Q CA 1.260 57.109 55.803 0.077 0.000 0.833 16 Q CB -0.096 28.692 28.738 0.083 0.000 0.895 16 Q HN 0.375 nan 8.270 nan 0.000 0.427 17 L N 1.203 122.478 121.223 0.087 0.000 2.265 17 L HA -0.172 4.169 4.340 0.001 0.000 0.215 17 L C 2.281 179.258 176.870 0.178 0.000 1.117 17 L CA 0.533 55.432 54.840 0.099 0.000 0.782 17 L CB -0.391 41.750 42.059 0.138 0.000 0.914 17 L HN 0.354 nan 8.230 nan 0.000 0.441 18 N N 0.214 119.022 118.700 0.180 0.000 2.309 18 N HA -0.163 4.578 4.740 0.001 0.000 0.182 18 N C 1.370 177.014 175.510 0.222 0.000 1.018 18 N CA 1.067 54.259 53.050 0.238 0.000 0.876 18 N CB 0.163 38.731 38.487 0.134 0.000 0.972 18 N HN 0.447 nan 8.380 nan 0.000 0.434 19 E N -0.771 119.486 120.200 0.095 0.000 2.489 19 E HA 0.059 4.410 4.350 0.001 0.000 0.193 19 E C 0.334 176.879 176.600 -0.091 0.000 1.057 19 E CA -0.188 56.231 56.400 0.032 0.000 0.866 19 E CB 0.088 29.805 29.700 0.028 0.000 0.916 19 E HN 0.243 nan 8.360 nan 0.000 0.500 20 C N 1.065 120.236 119.300 -0.215 0.000 4.550 20 C HA -0.159 4.302 4.460 0.001 0.000 0.282 20 C C -0.245 174.597 174.990 -0.247 0.000 1.290 20 C CA 0.202 58.885 59.018 -0.559 0.000 1.964 20 C CB -1.931 25.341 27.740 -0.780 0.000 1.284 20 C HN 0.257 nan 8.230 nan 0.000 0.758 21 K N 1.434 121.764 120.400 -0.117 0.000 2.268 21 K HA 0.362 4.683 4.320 0.001 0.000 0.276 21 K C 0.723 177.291 176.600 -0.053 0.000 1.080 21 K CA -0.116 56.133 56.287 -0.064 0.000 0.910 21 K CB 0.873 33.357 32.500 -0.026 0.000 1.163 21 K HN 0.791 nan 8.250 nan 0.000 0.465 22 Q N 3.121 122.886 119.800 -0.057 0.000 2.839 22 Q HA 0.091 4.431 4.340 0.001 0.000 0.229 22 Q C -0.476 175.501 176.000 -0.039 0.000 1.140 22 Q CA 0.072 55.858 55.803 -0.028 0.000 1.077 22 Q CB 0.471 29.183 28.738 -0.043 0.000 1.335 22 Q HN 0.426 nan 8.270 nan 0.000 0.610 23 L N 0.479 121.691 121.223 -0.018 0.000 2.298 23 L HA 0.431 4.772 4.340 0.001 0.000 0.268 23 L C 0.188 177.072 176.870 0.023 0.000 1.010 23 L CA -1.132 53.631 54.840 -0.129 0.000 0.812 23 L CB 1.948 43.791 42.059 -0.360 0.000 1.331 23 L HN 0.959 nan 8.230 nan 0.000 0.450 24 S N -1.528 114.130 115.700 -0.069 0.000 2.617 24 S HA 0.097 4.568 4.470 0.001 0.000 0.269 24 S C 0.696 175.243 174.600 -0.088 0.000 1.292 24 S CA -0.528 57.683 58.200 0.019 0.000 1.010 24 S CB 1.442 64.633 63.200 -0.015 0.000 0.944 24 S HN 0.744 nan 8.310 nan 0.000 0.536 25 E N 0.729 120.858 120.200 -0.118 0.000 2.209 25 E HA -0.170 4.181 4.350 0.001 0.000 0.196 25 E C 1.894 178.381 176.600 -0.188 0.000 0.993 25 E CA 1.195 57.430 56.400 -0.275 0.000 0.819 25 E CB -0.155 29.423 29.700 -0.204 0.000 0.745 25 E HN 0.730 nan 8.360 nan 0.000 0.477 26 S N -0.000 115.626 115.700 -0.123 0.000 2.335 26 S HA -0.204 4.267 4.470 0.001 0.000 0.217 26 S C 1.913 176.438 174.600 -0.125 0.000 1.032 26 S CA 1.391 59.528 58.200 -0.104 0.000 0.985 26 S CB -0.114 63.066 63.200 -0.034 0.000 0.896 26 S HN 0.322 nan 8.310 nan 0.000 0.445 27 Q N 0.293 120.010 119.800 -0.140 0.000 2.014 27 Q HA -0.116 4.225 4.340 0.001 0.000 0.207 27 Q C 2.334 178.140 176.000 -0.323 0.000 0.993 27 Q CA 2.007 57.656 55.803 -0.257 0.000 0.850 27 Q CB -0.698 27.646 28.738 -0.657 0.000 0.916 27 Q HN 0.448 nan 8.270 nan 0.000 0.417 28 V N 1.754 121.457 119.914 -0.351 0.000 2.215 28 V HA -0.331 3.790 4.120 0.001 0.000 0.249 28 V C 2.362 178.241 176.094 -0.359 0.000 1.054 28 V CA 2.065 64.162 62.300 -0.339 0.000 1.012 28 V CB -0.737 30.853 31.823 -0.389 0.000 0.639 28 V HN 0.397 nan 8.190 nan 0.000 0.448 29 K N 0.185 120.284 120.400 -0.502 0.000 2.242 29 K HA -0.273 4.048 4.320 0.001 0.000 0.206 29 K C 2.349 178.686 176.600 -0.439 0.000 1.045 29 K CA 2.327 58.127 56.287 -0.811 0.000 0.930 29 K CB -0.360 31.498 32.500 -1.071 0.000 0.726 29 K HN 0.661 nan 8.250 nan 0.000 0.462 30 S N -0.142 115.432 115.700 -0.211 0.000 2.421 30 S HA -0.080 4.390 4.470 0.001 0.000 0.224 30 S C 2.027 176.655 174.600 0.046 0.000 1.035 30 S CA 0.396 58.562 58.200 -0.057 0.000 0.953 30 S CB -0.175 63.069 63.200 0.073 0.000 0.810 30 S HN 0.271 nan 8.310 nan 0.000 0.497 31 L N 1.954 123.259 121.223 0.136 0.000 2.046 31 L HA 0.056 4.396 4.340 0.001 0.000 0.208 31 L C 2.535 179.465 176.870 0.100 0.000 1.077 31 L CA 1.629 56.611 54.840 0.235 0.000 0.747 31 L CB -1.130 41.102 42.059 0.287 0.000 0.896 31 L HN 0.500 nan 8.230 nan 0.000 0.432 32 C N -0.313 118.984 119.300 -0.004 0.000 2.410 32 C HA -0.116 4.345 4.460 0.001 0.000 0.281 32 C C 2.658 177.618 174.990 -0.050 0.000 1.318 32 C CA 0.592 59.602 59.018 -0.013 0.000 1.776 32 C CB -0.922 26.750 27.740 -0.113 0.000 1.942 32 C HN 0.556 nan 8.230 nan 0.000 0.508 33 E N 0.779 120.933 120.200 -0.076 0.000 2.033 33 E HA -0.132 4.219 4.350 0.001 0.000 0.189 33 E C 2.127 178.683 176.600 -0.073 0.000 0.979 33 E CA 0.991 57.332 56.400 -0.098 0.000 0.802 33 E CB -0.413 29.222 29.700 -0.109 0.000 0.763 33 E HN 0.445 nan 8.360 nan 0.000 0.449 34 K N 1.262 121.652 120.400 -0.018 0.000 2.097 34 K HA -0.065 4.256 4.320 0.001 0.000 0.206 34 K C 1.836 178.442 176.600 0.011 0.000 1.049 34 K CA 1.257 57.549 56.287 0.008 0.000 0.933 34 K CB -0.442 32.115 32.500 0.096 0.000 0.717 34 K HN 0.093 nan 8.250 nan 0.000 0.442 35 A N 1.051 123.887 122.820 0.027 0.000 1.841 35 A HA -0.238 4.083 4.320 0.001 0.000 0.216 35 A C 1.921 179.486 177.584 -0.032 0.000 1.199 35 A CA 2.132 54.188 52.037 0.032 0.000 0.621 35 A CB -0.653 18.392 19.000 0.076 0.000 0.835 35 A HN 0.355 nan 8.150 nan 0.000 0.445 36 K N -0.495 119.827 120.400 -0.130 0.000 2.049 36 K HA -0.290 4.031 4.320 0.001 0.000 0.219 36 K C 1.984 178.425 176.600 -0.264 0.000 1.056 36 K CA 2.236 58.303 56.287 -0.367 0.000 0.946 36 K CB -0.393 31.739 32.500 -0.614 0.000 0.723 36 K HN 0.640 nan 8.250 nan 0.000 0.453 37 E N 0.419 120.514 120.200 -0.174 0.000 2.130 37 E HA -0.213 4.138 4.350 0.001 0.000 0.196 37 E C 2.053 178.637 176.600 -0.026 0.000 0.998 37 E CA 1.336 57.682 56.400 -0.090 0.000 0.806 37 E CB -0.122 29.538 29.700 -0.067 0.000 0.738 37 E HN 0.326 nan 8.360 nan 0.000 0.459 38 I N 0.539 121.104 120.570 -0.008 0.000 2.193 38 I HA -0.252 3.919 4.170 0.001 0.000 0.240 38 I C 2.180 178.331 176.117 0.056 0.000 1.084 38 I CA 0.895 62.212 61.300 0.029 0.000 1.365 38 I CB -0.192 37.833 38.000 0.040 0.000 1.064 38 I HN 0.132 nan 8.210 nan 0.000 0.410 39 L N 0.324 121.588 121.223 0.068 0.000 2.265 39 L HA -0.162 4.179 4.340 0.001 0.000 0.215 39 L C 2.440 179.413 176.870 0.171 0.000 1.117 39 L CA 1.258 56.174 54.840 0.126 0.000 0.782 39 L CB -1.112 41.050 42.059 0.170 0.000 0.914 39 L HN 0.362 nan 8.230 nan 0.000 0.441 40 T N -1.555 113.102 114.554 0.172 0.000 2.904 40 T HA -0.120 4.231 4.350 0.001 0.000 0.267 40 T C 1.674 176.454 174.700 0.132 0.000 1.059 40 T CA 0.684 62.915 62.100 0.218 0.000 1.137 40 T CB -0.089 68.920 68.868 0.234 0.000 0.879 40 T HN 0.261 nan 8.240 nan 0.000 0.467 41 K N 1.218 121.676 120.400 0.096 0.000 2.589 41 K HA 0.074 4.395 4.320 0.001 0.000 0.192 41 K C 0.397 177.044 176.600 0.077 0.000 1.029 41 K CA 0.484 56.816 56.287 0.075 0.000 1.031 41 K CB 0.112 32.647 32.500 0.057 0.000 0.821 41 K HN 0.542 nan 8.250 nan 0.000 0.502 42 E N 0.338 120.594 120.200 0.093 0.000 2.202 42 E HA 0.137 4.488 4.350 0.001 0.000 0.272 42 E C -0.750 175.904 176.600 0.090 0.000 0.951 42 E CA -0.377 56.077 56.400 0.090 0.000 0.813 42 E CB 1.952 31.710 29.700 0.098 0.000 1.151 42 E HN -0.097 nan 8.360 nan 0.000 0.398 43 S N 0.963 116.714 115.700 0.084 0.000 2.632 43 S HA 0.072 4.543 4.470 0.001 0.000 0.267 43 S C 0.905 175.560 174.600 0.091 0.000 1.276 43 S CA -0.467 57.783 58.200 0.083 0.000 0.998 43 S CB 0.543 63.790 63.200 0.079 0.000 0.953 43 S HN 0.408 nan 8.310 nan 0.000 0.547 44 N N 0.982 119.737 118.700 0.093 0.000 2.289 44 N HA -0.030 4.711 4.740 0.001 0.000 0.184 44 N C 0.006 175.589 175.510 0.121 0.000 1.016 44 N CA 0.742 53.852 53.050 0.100 0.000 0.872 44 N CB -0.178 38.370 38.487 0.102 0.000 0.973 44 N HN 0.328 nan 8.380 nan 0.000 0.433 45 V N 1.760 121.752 119.914 0.130 0.000 2.225 45 V HA 0.157 4.278 4.120 0.001 0.000 0.264 45 V C 0.008 176.177 176.094 0.125 0.000 1.067 45 V CA -0.763 61.634 62.300 0.162 0.000 0.903 45 V CB 0.667 32.607 31.823 0.196 0.000 1.136 45 V HN 0.038 nan 8.190 nan 0.000 0.456 46 Q N 2.473 122.336 119.800 0.107 0.000 2.286 46 Q HA 0.038 4.379 4.340 0.001 0.000 0.290 46 Q C -0.013 176.040 176.000 0.089 0.000 1.049 46 Q CA 0.673 56.530 55.803 0.091 0.000 0.923 46 Q CB 0.550 29.340 28.738 0.085 0.000 1.183 46 Q HN 0.676 nan 8.270 nan 0.000 0.383 47 E N 2.344 122.590 120.200 0.077 0.000 2.259 47 E HA 0.409 4.760 4.350 0.001 0.000 0.281 47 E C -1.471 175.164 176.600 0.059 0.000 1.037 47 E CA -0.238 56.203 56.400 0.068 0.000 0.854 47 E CB 0.777 30.512 29.700 0.057 0.000 1.051 47 E HN 0.399 nan 8.360 nan 0.000 0.409 48 V N 5.438 125.386 119.914 0.056 0.000 2.525 48 V HA 0.426 4.547 4.120 0.001 0.000 0.299 48 V C -0.417 175.696 176.094 0.031 0.000 1.034 48 V CA -1.041 61.285 62.300 0.043 0.000 0.863 48 V CB 1.571 33.419 31.823 0.042 0.000 0.999 48 V HN 0.688 nan 8.190 nan 0.000 0.423 49 R N 3.410 123.922 120.500 0.020 0.000 2.404 49 R HA 0.701 5.042 4.340 0.001 0.000 0.291 49 R C 0.181 176.478 176.300 -0.005 0.000 1.025 49 R CA -0.441 55.665 56.100 0.010 0.000 0.991 49 R CB 0.903 31.207 30.300 0.007 0.000 1.053 49 R HN 0.789 nan 8.270 nan 0.000 0.479 50 C N 1.408 120.703 119.300 -0.009 0.000 2.480 50 C HA 0.665 5.126 4.460 0.001 0.000 0.358 50 C C -1.648 173.320 174.990 -0.037 0.000 1.309 50 C CA -1.664 57.339 59.018 -0.026 0.000 2.465 50 C CB 0.378 28.105 27.740 -0.021 0.000 2.379 50 C HN 0.809 nan 8.230 nan 0.000 0.642 51 P HA 0.510 nan 4.420 nan 0.000 0.274 51 P C -1.102 176.140 177.300 -0.096 0.000 1.246 51 P CA 0.050 63.107 63.100 -0.073 0.000 0.795 51 P CB 0.932 32.581 31.700 -0.085 0.000 1.006 52 V N -0.985 118.861 119.914 -0.113 0.000 2.924 52 V HA 0.272 4.393 4.120 0.001 0.000 0.300 52 V C -0.267 175.720 176.094 -0.178 0.000 1.227 52 V CA -0.645 61.564 62.300 -0.151 0.000 0.954 52 V CB 1.667 33.434 31.823 -0.094 0.000 1.055 52 V HN 0.481 nan 8.190 nan 0.000 0.429 53 T N 3.242 117.627 114.554 -0.281 0.000 2.733 53 T HA 0.494 4.845 4.350 0.001 0.000 0.294 53 T C -0.073 174.552 174.700 -0.125 0.000 0.956 53 T CA -0.205 61.768 62.100 -0.212 0.000 0.987 53 T CB 1.164 69.862 68.868 -0.282 0.000 0.920 53 T HN 0.502 nan 8.240 nan 0.000 0.470 54 V N 4.172 124.033 119.914 -0.087 0.000 2.461 54 V HA 0.295 4.416 4.120 0.001 0.000 0.275 54 V C 0.292 176.339 176.094 -0.078 0.000 1.047 54 V CA -0.637 61.611 62.300 -0.087 0.000 0.955 54 V CB 0.496 32.288 31.823 -0.052 0.000 0.988 54 V HN 1.014 nan 8.190 nan 0.000 0.471 55 C N 3.973 123.175 119.300 -0.164 0.000 2.561 55 C HA 0.886 5.347 4.460 0.001 0.000 0.319 55 C C 1.042 176.017 174.990 -0.024 0.000 1.198 55 C CA -0.541 58.413 59.018 -0.106 0.000 1.665 55 C CB 1.034 28.626 27.740 -0.246 0.000 2.258 55 C HN 1.021 nan 8.230 nan 0.000 0.493 56 G N 0.353 109.135 108.800 -0.030 0.000 2.736 56 G HA2 0.460 4.421 3.960 0.001 0.000 0.229 56 G HA3 0.460 4.421 3.960 0.001 0.000 0.229 56 G C -0.958 173.801 174.900 -0.235 0.000 1.380 56 G CA -0.348 44.684 45.100 -0.113 0.000 1.040 56 G HN 0.756 nan 8.290 nan 0.000 0.568 57 D N -1.032 119.071 120.400 -0.495 0.000 2.752 57 D HA 0.121 4.762 4.640 0.001 0.000 0.225 57 D C 1.059 176.972 176.300 -0.644 0.000 1.104 57 D CA 0.379 53.907 54.000 -0.787 0.000 0.832 57 D CB 1.453 41.434 40.800 -1.364 0.000 1.161 57 D HN 0.009 nan 8.370 nan 0.000 0.505 58 V N 3.013 122.612 119.914 -0.525 0.000 3.307 58 V HA -0.047 4.074 4.120 0.001 0.000 0.244 58 V C 0.551 176.577 176.094 -0.114 0.000 1.196 58 V CA 0.018 62.158 62.300 -0.266 0.000 1.132 58 V CB -0.318 31.394 31.823 -0.186 0.000 0.875 58 V HN 0.764 nan 8.190 nan 0.000 0.468 59 H N 0.638 119.594 119.070 -0.189 0.000 2.557 59 H HA -0.220 4.337 4.556 0.001 0.000 0.319 59 H C 1.682 177.058 175.328 0.080 0.000 1.102 59 H CA 1.103 57.111 56.048 -0.067 0.000 1.126 59 H CB -1.432 28.365 29.762 0.059 0.000 1.498 59 H HN 0.724 nan 8.280 nan 0.000 0.411 60 G N 0.341 109.241 108.800 0.166 0.000 2.196 60 G HA2 -0.389 3.572 3.960 0.001 0.000 0.268 60 G HA3 -0.389 3.572 3.960 0.001 0.000 0.268 60 G C 0.606 175.727 174.900 0.367 0.000 0.975 60 G CA 0.675 45.929 45.100 0.256 0.000 0.648 60 G HN 0.614 nan 8.290 nan 0.000 0.538 61 Q N -0.201 119.773 119.800 0.290 0.000 3.223 61 Q HA 0.372 4.713 4.340 0.001 0.000 0.299 61 Q C 1.395 177.533 176.000 0.229 0.000 1.385 61 Q CA -0.417 55.568 55.803 0.302 0.000 0.942 61 Q CB -0.310 28.505 28.738 0.129 0.000 1.748 61 Q HN 0.535 nan 8.270 nan 0.000 0.523 62 F N 1.175 121.210 119.950 0.142 0.000 2.063 62 F HA -0.374 4.154 4.527 0.001 0.000 0.297 62 F C 1.586 177.301 175.800 -0.141 0.000 1.099 62 F CA 2.305 60.279 58.000 -0.043 0.000 1.220 62 F CB -0.056 38.865 39.000 -0.133 0.000 0.972 62 F HN 0.487 nan 8.300 nan 0.000 0.487 63 H N -0.144 119.027 119.070 0.170 0.000 2.387 63 H HA -0.161 4.396 4.556 0.002 0.000 0.299 63 H C 1.977 177.271 175.328 -0.058 0.000 1.099 63 H CA 1.900 57.995 56.048 0.079 0.000 1.315 63 H CB -0.529 29.284 29.762 0.086 0.000 1.380 63 H HN 0.339 nan 8.280 nan 0.000 0.513 64 D N -0.087 120.347 120.400 0.057 0.000 2.183 64 D HA -0.102 4.539 4.640 0.001 0.000 0.203 64 D C 2.121 178.360 176.300 -0.101 0.000 0.969 64 D CA 0.422 54.447 54.000 0.042 0.000 0.842 64 D CB -0.301 40.544 40.800 0.076 0.000 0.957 64 D HN 0.255 nan 8.370 nan 0.000 0.484 65 L N 0.253 121.305 121.223 -0.286 0.000 2.275 65 L HA -0.069 4.272 4.340 0.001 0.000 0.215 65 L C 1.796 178.257 176.870 -0.682 0.000 1.119 65 L CA 1.178 55.693 54.840 -0.542 0.000 0.790 65 L CB -0.235 41.454 42.059 -0.616 0.000 0.919 65 L HN -0.124 nan 8.230 nan 0.000 0.443 66 M N -0.909 118.410 119.600 -0.470 0.000 2.287 66 M HA -0.049 4.431 4.480 0.001 0.000 0.266 66 M C 2.160 178.368 176.300 -0.153 0.000 1.079 66 M CA 1.187 56.333 55.300 -0.256 0.000 1.146 66 M CB -0.906 31.576 32.600 -0.198 0.000 1.374 66 M HN 0.340 nan 8.290 nan 0.000 0.435 67 E N 0.986 121.099 120.200 -0.144 0.000 2.204 67 E HA -0.122 4.228 4.350 0.001 0.000 0.194 67 E C 2.009 178.403 176.600 -0.343 0.000 0.989 67 E CA 0.783 57.117 56.400 -0.110 0.000 0.824 67 E CB -0.236 29.489 29.700 0.042 0.000 0.756 67 E HN 0.469 nan 8.360 nan 0.000 0.477 68 L N -0.668 120.242 121.223 -0.521 0.000 2.109 68 L HA -0.053 4.288 4.340 0.001 0.000 0.207 68 L C 1.470 178.078 176.870 -0.437 0.000 1.086 68 L CA 0.883 55.247 54.840 -0.794 0.000 0.760 68 L CB -0.147 41.490 42.059 -0.703 0.000 0.910 68 L HN 0.137 nan 8.230 nan 0.000 0.437 69 F N 0.115 119.930 119.950 -0.225 0.000 2.407 69 F HA -0.027 4.501 4.527 0.002 0.000 0.299 69 F C 2.509 178.262 175.800 -0.079 0.000 1.097 69 F CA 0.776 58.707 58.000 -0.115 0.000 1.422 69 F CB -0.535 38.396 39.000 -0.114 0.000 1.067 69 F HN -0.007 nan 8.300 nan 0.000 0.539 70 R N -0.506 120.020 120.500 0.043 0.000 2.275 70 R HA 0.013 4.353 4.340 0.001 0.000 0.199 70 R C 1.634 177.919 176.300 -0.025 0.000 0.989 70 R CA 0.433 56.542 56.100 0.016 0.000 1.016 70 R CB 0.085 30.385 30.300 0.001 0.000 0.918 70 R HN 0.224 nan 8.270 nan 0.000 0.473 71 I N -1.508 119.003 120.570 -0.097 0.000 2.729 71 I HA 0.037 4.207 4.170 0.001 0.000 0.256 71 I C 2.120 178.216 176.117 -0.035 0.000 1.115 71 I CA 1.204 62.436 61.300 -0.112 0.000 1.446 71 I CB -0.920 36.896 38.000 -0.307 0.000 1.176 71 I HN 0.115 nan 8.210 nan 0.000 0.446 72 G N -0.164 108.649 108.800 0.023 0.000 2.595 72 G HA2 0.409 4.370 3.960 0.001 0.000 0.213 72 G HA3 0.409 4.370 3.960 0.001 0.000 0.213 72 G C 0.769 175.737 174.900 0.114 0.000 1.141 72 G CA 0.685 45.842 45.100 0.095 0.000 0.806 72 G HN 0.617 nan 8.290 nan 0.000 0.530 73 G N -0.496 108.417 108.800 0.188 0.000 2.392 73 G HA2 0.056 4.017 3.960 0.001 0.000 0.677 73 G HA3 0.056 4.017 3.960 0.001 0.000 0.677 73 G C -0.879 174.142 174.900 0.201 0.000 1.334 73 G CA -0.925 44.253 45.100 0.129 0.000 0.961 73 G HN 0.379 nan 8.290 nan 0.000 0.616 74 K N -0.043 120.377 120.400 0.035 0.000 2.144 74 K HA 0.624 4.945 4.320 0.001 0.000 0.270 74 K C 0.489 177.011 176.600 -0.130 0.000 1.005 74 K CA -0.294 55.919 56.287 -0.122 0.000 0.932 74 K CB 1.709 34.130 32.500 -0.132 0.000 1.021 74 K HN 0.557 nan 8.250 nan 0.000 0.462 75 S N 1.827 117.366 115.700 -0.269 0.000 2.584 75 S HA 0.212 4.683 4.470 0.001 0.000 0.273 75 S C -1.569 172.854 174.600 -0.295 0.000 1.311 75 S CA -1.420 56.672 58.200 -0.179 0.000 1.034 75 S CB 0.498 63.628 63.200 -0.117 0.000 0.939 75 S HN 0.516 nan 8.310 nan 0.000 0.513 76 P HA 0.193 nan 4.420 nan 0.000 0.262 76 P C 0.205 177.305 177.300 -0.333 0.000 1.304 76 P CA -0.045 62.708 63.100 -0.578 0.000 0.859 76 P CB 0.179 31.103 31.700 -1.294 0.000 1.310 77 D N 0.567 120.817 120.400 -0.250 0.000 2.149 77 D HA -0.060 4.581 4.640 0.001 0.000 0.198 77 D C 0.340 176.537 176.300 -0.171 0.000 0.990 77 D CA 1.301 55.195 54.000 -0.176 0.000 0.839 77 D CB -0.048 40.674 40.800 -0.129 0.000 0.948 77 D HN 0.201 nan 8.370 nan 0.000 0.460 78 T N 1.914 116.356 114.554 -0.186 0.000 2.779 78 T HA 0.205 4.556 4.350 0.001 0.000 0.280 78 T C 0.045 174.509 174.700 -0.393 0.000 0.987 78 T CA -0.780 61.139 62.100 -0.303 0.000 0.966 78 T CB 1.424 70.056 68.868 -0.394 0.000 0.933 78 T HN -0.102 nan 8.240 nan 0.000 0.442 79 N N 2.459 120.943 118.700 -0.359 0.000 2.497 79 N HA 0.215 4.955 4.740 0.001 0.000 0.268 79 N C -1.146 174.109 175.510 -0.425 0.000 1.171 79 N CA 0.207 53.102 53.050 -0.258 0.000 0.948 79 N CB 0.430 38.820 38.487 -0.163 0.000 1.069 79 N HN 0.510 nan 8.380 nan 0.000 0.460 80 Y N 1.023 121.290 120.300 -0.056 0.000 2.409 80 Y HA 0.459 5.010 4.550 0.001 0.000 0.343 80 Y C -0.246 175.542 175.900 -0.186 0.000 0.973 80 Y CA -0.983 57.016 58.100 -0.168 0.000 1.064 80 Y CB 1.647 40.030 38.460 -0.128 0.000 1.207 80 Y HN 0.277 nan 8.280 nan 0.000 0.452 81 L N 4.758 125.904 121.223 -0.128 0.000 2.372 81 L HA 0.604 4.945 4.340 0.001 0.000 0.273 81 L C -1.981 174.757 176.870 -0.219 0.000 0.989 81 L CA -0.800 53.992 54.840 -0.081 0.000 0.841 81 L CB 0.135 42.173 42.059 -0.036 0.000 1.225 81 L HN 0.365 nan 8.230 nan 0.000 0.414 82 F N 5.007 125.036 119.950 0.133 0.000 2.422 82 F HA 0.491 5.019 4.527 0.001 0.000 0.333 82 F C 0.896 176.750 175.800 0.090 0.000 1.095 82 F CA -0.497 57.578 58.000 0.126 0.000 1.038 82 F CB 1.802 40.952 39.000 0.250 0.000 1.156 82 F HN 0.361 nan 8.300 nan 0.000 0.483 83 M N 3.157 122.851 119.600 0.158 0.000 2.989 83 M HA 0.374 4.855 4.480 0.001 0.000 0.307 83 M C 0.460 176.705 176.300 -0.091 0.000 1.224 83 M CA -0.202 55.122 55.300 0.041 0.000 0.984 83 M CB -0.230 32.371 32.600 0.002 0.000 1.264 83 M HN 0.849 nan 8.290 nan 0.000 0.525 84 G N 0.358 108.927 108.800 -0.385 0.000 2.728 84 G HA2 -0.166 3.795 3.960 0.001 0.000 0.294 84 G HA3 -0.166 3.795 3.960 0.001 0.000 0.294 84 G C -0.671 173.409 174.900 -1.367 0.000 1.342 84 G CA -0.748 43.759 45.100 -0.989 0.000 0.866 84 G HN 0.555 nan 8.290 nan 0.000 0.534 85 D N -1.725 117.888 120.400 -1.312 0.000 2.927 85 D HA -0.145 4.496 4.640 0.001 0.000 0.236 85 D C 0.596 176.200 176.300 -1.161 0.000 1.163 85 D CA 1.771 55.062 54.000 -1.182 0.000 0.801 85 D CB -1.138 38.896 40.800 -1.276 0.000 0.975 85 D HN 0.710 nan 8.370 nan 0.000 0.413 86 Y N -1.504 118.474 120.300 -0.537 0.000 2.507 86 Y HA 0.191 4.742 4.550 0.001 0.000 0.263 86 Y C 1.561 177.273 175.900 -0.314 0.000 1.093 86 Y CA 0.078 57.926 58.100 -0.420 0.000 1.285 86 Y CB 0.314 38.523 38.460 -0.418 0.000 1.115 86 Y HN 0.232 nan 8.280 nan 0.000 0.533 87 V N -2.848 116.934 119.914 -0.220 0.000 3.177 87 V HA 0.670 4.791 4.120 0.001 0.000 0.319 87 V C -0.691 175.486 176.094 0.138 0.000 1.125 87 V CA -1.355 60.863 62.300 -0.137 0.000 1.029 87 V CB 1.631 33.157 31.823 -0.495 0.000 1.119 87 V HN 0.172 nan 8.190 nan 0.000 0.452 88 D N 0.006 120.586 120.400 0.300 0.000 10.757 88 D HA -0.074 4.567 4.640 0.001 0.000 0.352 88 D C 0.805 177.276 176.300 0.285 0.000 3.129 88 D CA 0.668 54.906 54.000 0.396 0.000 2.630 88 D CB -0.221 40.898 40.800 0.533 0.000 1.214 88 D HN 0.942 nan 8.370 nan 0.000 0.943 89 R N -1.712 118.937 120.500 0.249 0.000 1.384 89 R HA -0.180 4.161 4.340 0.001 0.000 0.053 89 R C 1.170 177.585 176.300 0.193 0.000 0.951 89 R CA 2.401 58.575 56.100 0.123 0.000 1.970 89 R CB -2.171 28.067 30.300 -0.103 0.000 0.294 89 R HN 0.763 nan 8.270 nan 0.000 0.723 90 G N -1.179 107.797 108.800 0.294 0.000 2.651 90 G HA2 0.186 4.147 3.960 0.001 0.000 0.260 90 G HA3 0.186 4.147 3.960 0.001 0.000 0.260 90 G C 0.212 175.335 174.900 0.372 0.000 1.216 90 G CA 0.336 45.694 45.100 0.430 0.000 0.913 90 G HN 0.375 nan 8.290 nan 0.000 0.535 91 Y N -1.044 119.399 120.300 0.238 0.000 2.457 91 Y HA 0.316 4.867 4.550 0.002 0.000 0.263 91 Y C 0.523 176.263 175.900 -0.268 0.000 1.164 91 Y CA -0.248 57.808 58.100 -0.073 0.000 1.274 91 Y CB 0.354 38.666 38.460 -0.245 0.000 1.097 91 Y HN 0.408 nan 8.280 nan 0.000 0.523 92 Y N -1.224 119.175 120.300 0.164 0.000 2.713 92 Y HA 0.263 4.814 4.550 0.001 0.000 0.269 92 Y C 1.866 177.866 175.900 0.166 0.000 1.106 92 Y CA -0.263 57.894 58.100 0.093 0.000 1.174 92 Y CB 0.094 38.670 38.460 0.195 0.000 1.186 92 Y HN -0.093 nan 8.280 nan 0.000 0.555 93 S N -0.225 115.643 115.700 0.281 0.000 2.372 93 S HA -0.211 4.260 4.470 0.001 0.000 0.227 93 S C 2.180 176.930 174.600 0.250 0.000 1.044 93 S CA 1.865 60.217 58.200 0.253 0.000 1.050 93 S CB -0.377 63.031 63.200 0.346 0.000 0.901 93 S HN 0.356 nan 8.310 nan 0.000 0.447 94 V N 1.701 121.839 119.914 0.372 0.000 2.233 94 V HA -0.211 3.910 4.120 0.001 0.000 0.247 94 V C 2.379 178.641 176.094 0.279 0.000 1.050 94 V CA 2.074 64.629 62.300 0.424 0.000 1.010 94 V CB -0.848 31.181 31.823 0.342 0.000 0.637 94 V HN 0.387 nan 8.190 nan 0.000 0.444 95 E N 0.000 120.330 120.200 0.216 0.000 2.153 95 E HA -0.147 4.203 4.350 0.001 0.000 0.194 95 E C 2.198 178.984 176.600 0.311 0.000 0.988 95 E CA 1.675 58.181 56.400 0.177 0.000 0.811 95 E CB -0.602 29.074 29.700 -0.040 0.000 0.746 95 E HN 0.627 nan 8.360 nan 0.000 0.466 96 T N 0.072 114.830 114.554 0.339 0.000 2.612 96 T HA -0.133 4.218 4.350 0.001 0.000 0.259 96 T C 1.954 176.664 174.700 0.017 0.000 1.065 96 T CA 1.257 63.495 62.100 0.230 0.000 1.167 96 T CB -0.636 68.333 68.868 0.169 0.000 0.863 96 T HN 0.061 nan 8.240 nan 0.000 0.407 97 V N 1.441 121.311 119.914 -0.073 0.000 2.688 97 V HA -0.187 3.934 4.120 0.001 0.000 0.256 97 V C 2.297 178.262 176.094 -0.216 0.000 1.084 97 V CA 2.154 64.296 62.300 -0.264 0.000 1.103 97 V CB -0.866 30.680 31.823 -0.462 0.000 0.688 97 V HN 0.619 nan 8.190 nan 0.000 0.480 98 T N -0.100 114.449 114.554 -0.008 0.000 2.976 98 T HA -0.021 4.330 4.350 0.001 0.000 0.257 98 T C 1.654 176.413 174.700 0.099 0.000 1.051 98 T CA 1.176 63.361 62.100 0.142 0.000 1.141 98 T CB -0.040 68.987 68.868 0.264 0.000 0.881 98 T HN 0.391 nan 8.240 nan 0.000 0.461 99 L N 1.615 122.892 121.223 0.089 0.000 1.994 99 L HA 0.027 4.368 4.340 0.001 0.000 0.208 99 L C 2.077 178.955 176.870 0.013 0.000 1.071 99 L CA 1.732 56.628 54.840 0.093 0.000 0.745 99 L CB -0.945 41.199 42.059 0.142 0.000 0.892 99 L HN 0.222 nan 8.230 nan 0.000 0.431 100 L N -1.470 119.687 121.223 -0.110 0.000 1.994 100 L HA -0.207 4.134 4.340 0.001 0.000 0.208 100 L C 2.432 179.221 176.870 -0.135 0.000 1.071 100 L CA 1.295 56.004 54.840 -0.218 0.000 0.745 100 L CB -0.856 40.872 42.059 -0.551 0.000 0.892 100 L HN 0.120 nan 8.230 nan 0.000 0.431 101 V N 0.193 120.032 119.914 -0.125 0.000 2.594 101 V HA -0.274 3.847 4.120 0.001 0.000 0.253 101 V C 2.689 178.823 176.094 0.067 0.000 1.069 101 V CA 1.665 63.957 62.300 -0.014 0.000 1.082 101 V CB -0.949 30.917 31.823 0.071 0.000 0.680 101 V HN 0.480 nan 8.190 nan 0.000 0.469 102 A N -0.178 122.695 122.820 0.088 0.000 1.897 102 A HA -0.065 4.256 4.320 0.001 0.000 0.215 102 A C 2.183 179.801 177.584 0.058 0.000 1.181 102 A CA 1.400 53.514 52.037 0.129 0.000 0.620 102 A CB -0.400 18.706 19.000 0.175 0.000 0.821 102 A HN 0.492 nan 8.150 nan 0.000 0.443 103 L N -0.632 120.622 121.223 0.052 0.000 2.093 103 L HA -0.168 4.173 4.340 0.001 0.000 0.208 103 L C 2.546 179.465 176.870 0.082 0.000 1.085 103 L CA 1.684 56.569 54.840 0.075 0.000 0.755 103 L CB -0.344 41.787 42.059 0.120 0.000 0.904 103 L HN 0.324 nan 8.230 nan 0.000 0.435 104 K N 0.320 120.763 120.400 0.071 0.000 2.063 104 K HA -0.142 4.178 4.320 0.001 0.000 0.208 104 K C 1.789 178.422 176.600 0.054 0.000 1.048 104 K CA 1.708 58.043 56.287 0.080 0.000 0.928 104 K CB -0.511 32.025 32.500 0.060 0.000 0.713 104 K HN 0.080 nan 8.250 nan 0.000 0.442 105 V N 0.581 120.513 119.914 0.031 0.000 2.379 105 V HA -0.143 3.978 4.120 0.001 0.000 0.245 105 V C 2.511 178.559 176.094 -0.076 0.000 1.044 105 V CA 1.939 64.246 62.300 0.011 0.000 1.036 105 V CB -0.529 31.322 31.823 0.045 0.000 0.664 105 V HN 0.314 nan 8.190 nan 0.000 0.453 106 R N 0.348 120.741 120.500 -0.180 0.000 2.070 106 R HA -0.117 4.224 4.340 0.001 0.000 0.232 106 R C 0.553 176.572 176.300 -0.469 0.000 1.138 106 R CA 1.702 57.535 56.100 -0.445 0.000 0.936 106 R CB -0.373 29.514 30.300 -0.689 0.000 0.839 106 R HN 0.516 nan 8.270 nan 0.000 0.429 107 Y N 0.907 121.208 120.300 0.001 0.000 2.902 107 Y HA 0.351 4.902 4.550 0.002 0.000 0.353 107 Y C 0.685 176.603 175.900 0.029 0.000 1.116 107 Y CA -0.744 57.361 58.100 0.010 0.000 1.222 107 Y CB 0.348 38.814 38.460 0.010 0.000 1.302 107 Y HN 0.045 nan 8.280 nan 0.000 0.590 108 R N -0.107 120.468 120.500 0.125 0.000 2.133 108 R HA -0.187 4.154 4.340 0.001 0.000 0.247 108 R C 0.640 177.004 176.300 0.107 0.000 1.151 108 R CA 1.750 57.910 56.100 0.100 0.000 0.971 108 R CB -0.015 30.326 30.300 0.069 0.000 0.866 108 R HN 0.386 nan 8.270 nan 0.000 0.447 109 E N 0.333 120.598 120.200 0.108 0.000 2.479 109 E HA 0.016 4.367 4.350 0.001 0.000 0.193 109 E C 1.126 177.768 176.600 0.071 0.000 1.049 109 E CA 0.323 56.770 56.400 0.079 0.000 0.870 109 E CB 0.377 30.111 29.700 0.058 0.000 0.944 109 E HN 0.219 nan 8.360 nan 0.000 0.492 110 R N -0.002 120.560 120.500 0.104 0.000 2.335 110 R HA 0.345 4.686 4.340 0.001 0.000 0.210 110 R C 0.368 176.741 176.300 0.121 0.000 0.892 110 R CA 0.306 56.444 56.100 0.064 0.000 1.048 110 R CB 0.714 31.014 30.300 0.000 0.000 1.067 110 R HN 0.024 nan 8.270 nan 0.000 0.524 111 I N -0.567 120.104 120.570 0.169 0.000 2.656 111 I HA 0.349 4.520 4.170 0.001 0.000 0.292 111 I C -0.881 175.350 176.117 0.189 0.000 1.144 111 I CA -0.836 60.601 61.300 0.229 0.000 1.038 111 I CB 2.712 40.885 38.000 0.288 0.000 1.244 111 I HN -0.222 nan 8.210 nan 0.000 0.420 112 T N 6.135 120.813 114.554 0.207 0.000 2.840 112 T HA 0.605 4.956 4.350 0.001 0.000 0.287 112 T C -0.367 174.469 174.700 0.227 0.000 0.991 112 T CA -0.386 61.816 62.100 0.169 0.000 0.964 112 T CB 1.155 70.095 68.868 0.120 0.000 0.954 112 T HN 0.493 nan 8.240 nan 0.000 0.438 113 I N 1.885 122.565 120.570 0.183 0.000 2.362 113 I HA 0.627 4.798 4.170 0.001 0.000 0.289 113 I C -0.513 175.721 176.117 0.194 0.000 0.994 113 I CA -1.032 60.389 61.300 0.201 0.000 1.158 113 I CB 0.862 38.856 38.000 -0.010 0.000 1.315 113 I HN 0.353 nan 8.210 nan 0.000 0.451 114 L N 4.796 126.161 121.223 0.236 0.000 2.416 114 L HA 0.579 4.920 4.340 0.001 0.000 0.263 114 L C 0.371 177.300 176.870 0.099 0.000 1.065 114 L CA -0.958 53.961 54.840 0.131 0.000 0.798 114 L CB 1.156 43.257 42.059 0.069 0.000 1.267 114 L HN 0.662 nan 8.230 nan 0.000 0.467 115 R N -0.209 120.294 120.500 0.005 0.000 2.265 115 R HA 0.481 4.821 4.340 0.001 0.000 0.319 115 R C -0.287 175.856 176.300 -0.263 0.000 1.006 115 R CA -0.274 55.770 56.100 -0.094 0.000 0.880 115 R CB 1.284 31.563 30.300 -0.035 0.000 1.077 115 R HN 0.771 nan 8.270 nan 0.000 0.454 116 G N 1.749 110.239 108.800 -0.516 0.000 2.462 116 G HA2 0.018 3.979 3.960 0.001 0.000 0.319 116 G HA3 0.018 3.979 3.960 0.001 0.000 0.319 116 G C 0.568 175.102 174.900 -0.610 0.000 1.171 116 G CA -0.755 43.779 45.100 -0.942 0.000 0.920 116 G HN 0.858 nan 8.290 nan 0.000 0.499 117 N N -0.733 117.585 118.700 -0.637 0.000 2.443 117 N HA -0.152 4.589 4.740 0.001 0.000 0.184 117 N C 1.072 176.424 175.510 -0.264 0.000 1.037 117 N CA 1.157 53.932 53.050 -0.459 0.000 0.896 117 N CB -0.294 37.499 38.487 -1.158 0.000 0.959 117 N HN 0.684 nan 8.380 nan 0.000 0.442 118 H N -0.129 118.742 119.070 -0.332 0.000 2.525 118 H HA 0.136 4.693 4.556 0.002 0.000 0.275 118 H C 0.185 175.412 175.328 -0.169 0.000 0.984 118 H CA 0.285 56.243 56.048 -0.151 0.000 1.264 118 H CB 0.457 30.146 29.762 -0.121 0.000 1.432 118 H HN 0.264 nan 8.280 nan 0.000 0.549 119 E N 1.799 121.804 120.200 -0.325 0.000 2.773 119 E HA 0.014 4.365 4.350 0.001 0.000 0.302 119 E C -0.217 176.353 176.600 -0.049 0.000 1.574 119 E CA -0.297 55.663 56.400 -0.732 0.000 1.775 119 E CB -0.021 29.001 29.700 -1.130 0.000 1.413 119 E HN 0.280 nan 8.360 nan 0.000 0.471 120 S N -1.527 114.305 115.700 0.219 0.000 2.627 120 S HA 0.478 4.949 4.470 0.001 0.000 0.283 120 S C 0.703 175.534 174.600 0.386 0.000 1.127 120 S CA -0.982 57.400 58.200 0.302 0.000 0.863 120 S CB 1.901 65.250 63.200 0.249 0.000 1.121 120 S HN 0.162 nan 8.310 nan 0.000 0.479 121 R N 0.750 121.441 120.500 0.318 0.000 2.070 121 R HA -0.071 4.270 4.340 0.001 0.000 0.227 121 R C 2.382 178.988 176.300 0.510 0.000 1.147 121 R CA 1.654 58.005 56.100 0.417 0.000 0.924 121 R CB -0.841 29.642 30.300 0.306 0.000 0.827 121 R HN 0.889 nan 8.270 nan 0.000 0.431 122 Q N 0.663 120.679 119.800 0.360 0.000 2.197 122 Q HA -0.228 4.113 4.340 0.001 0.000 0.211 122 Q C 1.902 178.102 176.000 0.333 0.000 0.993 122 Q CA 1.799 57.783 55.803 0.302 0.000 0.883 122 Q CB 0.032 28.932 28.738 0.269 0.000 0.916 122 Q HN 0.287 nan 8.270 nan 0.000 0.418 123 I N 0.566 121.364 120.570 0.381 0.000 2.235 123 I HA -0.180 3.991 4.170 0.001 0.000 0.241 123 I C 2.576 179.019 176.117 0.543 0.000 1.085 123 I CA 1.756 63.309 61.300 0.422 0.000 1.378 123 I CB -1.833 36.303 38.000 0.226 0.000 1.076 123 I HN 0.429 nan 8.210 nan 0.000 0.415 124 T N 0.137 115.058 114.554 0.611 0.000 2.802 124 T HA -0.248 4.103 4.350 0.001 0.000 0.269 124 T C 1.657 176.782 174.700 0.708 0.000 1.062 124 T CA 1.262 63.847 62.100 0.808 0.000 1.133 124 T CB -0.527 69.039 68.868 1.163 0.000 0.852 124 T HN 0.455 nan 8.240 nan 0.000 0.485 125 Q N 0.709 120.809 119.800 0.500 0.000 1.965 125 Q HA -0.000 4.341 4.340 0.001 0.000 0.200 125 Q C 2.643 178.708 176.000 0.107 0.000 0.981 125 Q CA 1.398 57.261 55.803 0.100 0.000 0.834 125 Q CB -0.779 27.831 28.738 -0.215 0.000 0.900 125 Q HN 0.459 nan 8.270 nan 0.000 0.426 126 V N 0.185 120.153 119.914 0.089 0.000 2.720 126 V HA -0.205 3.916 4.120 0.001 0.000 0.256 126 V C 1.009 176.972 176.094 -0.219 0.000 1.082 126 V CA 1.477 63.730 62.300 -0.078 0.000 1.101 126 V CB -0.510 31.241 31.823 -0.120 0.000 0.693 126 V HN 0.323 nan 8.190 nan 0.000 0.479 127 Y N -0.456 119.981 120.300 0.229 0.000 2.607 127 Y HA 0.510 5.061 4.550 0.001 0.000 0.266 127 Y C 1.625 177.694 175.900 0.281 0.000 1.178 127 Y CA 0.474 58.727 58.100 0.255 0.000 1.226 127 Y CB 0.730 39.386 38.460 0.327 0.000 1.144 127 Y HN 0.227 nan 8.280 nan 0.000 0.528 128 G N -0.179 108.826 108.800 0.343 0.000 2.397 128 G HA2 -0.368 3.593 3.960 0.001 0.000 0.211 128 G HA3 -0.368 3.593 3.960 0.001 0.000 0.211 128 G C 1.049 176.184 174.900 0.392 0.000 1.077 128 G CA 0.262 45.553 45.100 0.317 0.000 0.649 128 G HN 0.277 nan 8.290 nan 0.000 0.511 129 F N 1.327 121.498 119.950 0.368 0.000 2.202 129 F HA 0.074 4.602 4.527 0.001 0.000 0.301 129 F C 2.131 178.178 175.800 0.412 0.000 1.082 129 F CA 1.850 60.089 58.000 0.399 0.000 1.313 129 F CB -0.532 38.769 39.000 0.501 0.000 1.024 129 F HN 0.379 nan 8.300 nan 0.000 0.495 130 Y N 1.215 121.615 120.300 0.166 0.000 2.070 130 Y HA -0.224 4.327 4.550 0.001 0.000 0.279 130 Y C 2.437 178.205 175.900 -0.219 0.000 1.134 130 Y CA 2.298 60.261 58.100 -0.228 0.000 1.113 130 Y CB -0.827 37.454 38.460 -0.299 0.000 0.981 130 Y HN 0.002 nan 8.280 nan 0.000 0.487 131 D N 0.110 120.471 120.400 -0.065 0.000 2.117 131 D HA -0.214 4.427 4.640 0.001 0.000 0.197 131 D C 2.088 178.296 176.300 -0.153 0.000 0.987 131 D CA 1.632 55.556 54.000 -0.126 0.000 0.829 131 D CB -0.432 40.387 40.800 0.030 0.000 0.961 131 D HN 0.586 nan 8.370 nan 0.000 0.460 132 E N 0.133 120.298 120.200 -0.058 0.000 2.097 132 E HA -0.209 4.142 4.350 0.001 0.000 0.196 132 E C 2.146 178.670 176.600 -0.127 0.000 1.000 132 E CA 1.111 57.478 56.400 -0.055 0.000 0.804 132 E CB -0.021 29.714 29.700 0.058 0.000 0.740 132 E HN 0.190 nan 8.360 nan 0.000 0.454 133 C N 0.026 119.205 119.300 -0.201 0.000 2.388 133 C HA -0.193 4.268 4.460 0.001 0.000 0.277 133 C C 2.589 177.518 174.990 -0.102 0.000 1.210 133 C CA 0.763 59.692 59.018 -0.148 0.000 1.743 133 C CB -1.002 26.569 27.740 -0.283 0.000 2.047 133 C HN 0.446 nan 8.230 nan 0.000 0.458 134 L N 0.485 121.558 121.223 -0.251 0.000 1.994 134 L HA -0.080 4.261 4.340 0.001 0.000 0.208 134 L C 2.525 179.317 176.870 -0.129 0.000 1.071 134 L CA 1.664 56.393 54.840 -0.185 0.000 0.745 134 L CB -0.957 40.945 42.059 -0.262 0.000 0.892 134 L HN 0.283 nan 8.230 nan 0.000 0.431 135 R N -0.043 120.371 120.500 -0.144 0.000 2.417 135 R HA -0.163 4.177 4.340 0.001 0.000 0.220 135 R C 0.978 177.184 176.300 -0.157 0.000 1.128 135 R CA 1.081 57.110 56.100 -0.119 0.000 1.048 135 R CB 0.026 30.270 30.300 -0.093 0.000 0.835 135 R HN 0.392 nan 8.270 nan 0.000 0.483 136 K N -2.405 117.868 120.400 -0.212 0.000 2.558 136 K HA 0.072 4.393 4.320 0.001 0.000 0.215 136 K C -0.132 176.130 176.600 -0.563 0.000 1.298 136 K CA 0.054 56.109 56.287 -0.387 0.000 1.008 136 K CB 0.839 33.043 32.500 -0.493 0.000 1.073 136 K HN 0.087 nan 8.250 nan 0.000 0.606 137 Y N -0.624 119.625 120.300 -0.085 0.000 2.459 137 Y HA 0.182 4.733 4.550 0.002 0.000 0.271 137 Y C 1.444 177.298 175.900 -0.077 0.000 1.063 137 Y CA 0.304 58.359 58.100 -0.074 0.000 1.216 137 Y CB 1.520 39.934 38.460 -0.077 0.000 1.335 137 Y HN 0.164 nan 8.280 nan 0.000 0.550 138 G N 1.057 109.879 108.800 0.037 0.000 2.320 138 G HA2 -0.347 3.614 3.960 0.001 0.000 0.242 138 G HA3 -0.347 3.614 3.960 0.001 0.000 0.242 138 G C 0.095 174.978 174.900 -0.030 0.000 1.033 138 G CA 0.538 45.633 45.100 -0.007 0.000 0.620 138 G HN 0.558 nan 8.290 nan 0.000 0.517 139 N N -0.853 117.834 118.700 -0.021 0.000 2.380 139 N HA 0.741 5.482 4.740 0.001 0.000 0.290 139 N C 0.234 175.668 175.510 -0.127 0.000 1.236 139 N CA -0.056 52.951 53.050 -0.071 0.000 0.780 139 N CB 1.476 39.929 38.487 -0.057 0.000 1.438 139 N HN 0.743 nan 8.380 nan 0.000 0.491 140 A N -0.084 122.643 122.820 -0.156 0.000 2.532 140 A HA 0.227 4.547 4.320 0.001 0.000 0.273 140 A C 0.436 177.957 177.584 -0.104 0.000 1.342 140 A CA -0.365 51.562 52.037 -0.183 0.000 0.929 140 A CB -1.168 17.712 19.000 -0.201 0.000 1.051 140 A HN 0.699 nan 8.150 nan 0.000 0.521 141 N N -0.471 118.084 118.700 -0.241 0.000 2.207 141 N HA -0.079 4.662 4.740 0.001 0.000 0.182 141 N C 1.338 176.276 175.510 -0.952 0.000 1.020 141 N CA 1.338 54.047 53.050 -0.570 0.000 0.858 141 N CB -0.113 38.113 38.487 -0.435 0.000 0.991 141 N HN 0.225 nan 8.380 nan 0.000 0.427 142 V N -0.396 119.212 119.914 -0.511 0.000 2.970 142 V HA -0.131 3.990 4.120 0.001 0.000 0.260 142 V C 1.542 177.520 176.094 -0.194 0.000 1.100 142 V CA 0.905 62.980 62.300 -0.374 0.000 1.122 142 V CB -0.546 30.940 31.823 -0.561 0.000 0.721 142 V HN 0.503 nan 8.190 nan 0.000 0.483 143 W N 1.216 122.324 121.300 -0.319 0.000 2.523 143 W HA -0.038 4.622 4.660 0.001 0.000 0.278 143 W C 2.350 178.815 176.519 -0.091 0.000 1.236 143 W CA 1.301 58.534 57.345 -0.186 0.000 1.306 143 W CB 0.149 29.455 29.460 -0.258 0.000 1.101 143 W HN 0.105 nan 8.180 nan 0.000 0.577 144 K N -0.729 119.620 120.400 -0.084 0.000 2.116 144 K HA -0.192 4.129 4.320 0.001 0.000 0.203 144 K C 1.786 178.217 176.600 -0.283 0.000 1.052 144 K CA 1.553 57.686 56.287 -0.257 0.000 0.952 144 K CB -0.704 31.714 32.500 -0.138 0.000 0.729 144 K HN 0.137 nan 8.250 nan 0.000 0.446 145 Y N -0.118 120.057 120.300 -0.209 0.000 2.224 145 Y HA -0.136 4.415 4.550 0.001 0.000 0.289 145 Y C 1.940 177.675 175.900 -0.275 0.000 1.146 145 Y CA 0.774 58.716 58.100 -0.263 0.000 1.182 145 Y CB -0.559 37.675 38.460 -0.376 0.000 0.983 145 Y HN 0.017 nan 8.280 nan 0.000 0.524 146 F N 0.310 120.148 119.950 -0.188 0.000 2.074 146 F HA -0.133 4.395 4.527 0.002 0.000 0.290 146 F C 2.657 177.848 175.800 -1.015 0.000 1.118 146 F CA 1.629 59.320 58.000 -0.515 0.000 1.199 146 F CB -1.486 37.311 39.000 -0.339 0.000 1.012 146 F HN 0.044 nan 8.300 nan 0.000 0.472 147 T N -1.806 112.288 114.554 -0.766 0.000 2.802 147 T HA -0.246 4.105 4.350 0.001 0.000 0.269 147 T C 1.357 175.892 174.700 -0.274 0.000 1.062 147 T CA 1.904 63.620 62.100 -0.640 0.000 1.133 147 T CB -0.621 67.748 68.868 -0.831 0.000 0.852 147 T HN 0.115 nan 8.240 nan 0.000 0.485 148 D N 0.942 121.220 120.400 -0.203 0.000 2.106 148 D HA 0.079 4.720 4.640 0.001 0.000 0.203 148 D C 1.934 178.324 176.300 0.150 0.000 0.977 148 D CA 0.461 54.466 54.000 0.009 0.000 0.844 148 D CB -0.566 40.262 40.800 0.046 0.000 1.002 148 D HN 0.248 nan 8.370 nan 0.000 0.461 149 L N 0.361 121.647 121.223 0.104 0.000 2.081 149 L HA -0.163 4.178 4.340 0.001 0.000 0.212 149 L C 1.683 178.774 176.870 0.368 0.000 1.080 149 L CA 1.582 56.563 54.840 0.234 0.000 0.754 149 L CB -0.835 41.337 42.059 0.187 0.000 0.893 149 L HN -0.056 nan 8.230 nan 0.000 0.433 150 F N 0.455 120.517 119.950 0.186 0.000 2.154 150 F HA -0.253 4.275 4.527 0.002 0.000 0.301 150 F C 2.482 178.349 175.800 0.112 0.000 1.087 150 F CA 1.245 59.319 58.000 0.123 0.000 1.274 150 F CB -1.440 37.604 39.000 0.075 0.000 1.009 150 F HN 0.271 nan 8.300 nan 0.000 0.485 151 D N -0.847 119.721 120.400 0.280 0.000 2.133 151 D HA -0.238 4.403 4.640 0.001 0.000 0.195 151 D C 1.901 178.190 176.300 -0.019 0.000 0.997 151 D CA 1.499 55.541 54.000 0.069 0.000 0.840 151 D CB -0.510 40.241 40.800 -0.081 0.000 0.947 151 D HN 0.350 nan 8.370 nan 0.000 0.452 152 Y N 0.586 120.959 120.300 0.122 0.000 2.578 152 Y HA 0.109 4.660 4.550 0.001 0.000 0.297 152 Y C 1.061 177.026 175.900 0.108 0.000 1.176 152 Y CA -0.142 58.019 58.100 0.102 0.000 1.315 152 Y CB -0.271 38.243 38.460 0.091 0.000 1.031 152 Y HN -0.115 nan 8.280 nan 0.000 0.524 153 L N 2.092 123.453 121.223 0.229 0.000 2.426 153 L HA 0.178 4.519 4.340 0.001 0.000 0.271 153 L C -2.155 174.788 176.870 0.122 0.000 1.169 153 L CA -1.986 52.959 54.840 0.176 0.000 0.836 153 L CB 0.539 42.693 42.059 0.159 0.000 1.112 153 L HN -0.149 nan 8.230 nan 0.000 0.465 154 P HA 0.047 nan 4.420 nan 0.000 0.271 154 P C 0.552 177.893 177.300 0.069 0.000 1.220 154 P CA -0.025 63.131 63.100 0.093 0.000 0.768 154 P CB 0.657 32.415 31.700 0.096 0.000 0.848 155 L N 1.267 122.529 121.223 0.065 0.000 2.072 155 L HA -0.008 4.333 4.340 0.001 0.000 0.205 155 L C 1.407 178.287 176.870 0.017 0.000 1.079 155 L CA 1.553 56.422 54.840 0.047 0.000 0.752 155 L CB -0.630 41.470 42.059 0.068 0.000 0.906 155 L HN 0.501 nan 8.230 nan 0.000 0.436 156 T N -3.346 111.226 114.554 0.031 0.000 2.716 156 T HA 0.787 5.138 4.350 0.001 0.000 0.286 156 T C -0.930 173.774 174.700 0.007 0.000 1.052 156 T CA -0.370 61.698 62.100 -0.053 0.000 1.024 156 T CB 2.626 71.457 68.868 -0.062 0.000 1.349 156 T HN 0.071 nan 8.240 nan 0.000 0.525 157 A N 0.179 122.976 122.820 -0.038 0.000 2.572 157 A HA 0.777 5.098 4.320 0.001 0.000 0.295 157 A C -1.929 175.729 177.584 0.123 0.000 1.072 157 A CA -0.763 51.306 52.037 0.053 0.000 0.691 157 A CB 1.787 20.804 19.000 0.029 0.000 1.291 157 A HN 0.990 nan 8.150 nan 0.000 0.404 158 L N 2.191 123.507 121.223 0.154 0.000 2.342 158 L HA 0.611 4.952 4.340 0.001 0.000 0.276 158 L C -1.034 175.906 176.870 0.117 0.000 0.997 158 L CA -0.332 54.620 54.840 0.186 0.000 0.838 158 L CB 1.561 43.730 42.059 0.183 0.000 1.224 158 L HN 0.461 nan 8.230 nan 0.000 0.416 159 V N 4.730 124.709 119.914 0.108 0.000 2.406 159 V HA 0.315 4.436 4.120 0.001 0.000 0.272 159 V C 0.511 176.647 176.094 0.070 0.000 1.043 159 V CA -0.384 61.960 62.300 0.072 0.000 0.915 159 V CB 0.960 32.817 31.823 0.056 0.000 0.988 159 V HN 0.869 nan 8.190 nan 0.000 0.466 160 D N 3.876 124.307 120.400 0.051 0.000 3.012 160 D HA -0.193 4.448 4.640 0.001 0.000 0.222 160 D C 1.403 177.731 176.300 0.047 0.000 1.167 160 D CA 1.922 55.947 54.000 0.042 0.000 0.854 160 D CB -1.037 39.786 40.800 0.038 0.000 1.107 160 D HN 1.404 nan 8.370 nan 0.000 0.421 161 G N -1.042 107.793 108.800 0.057 0.000 2.187 161 G HA2 -0.423 3.538 3.960 0.001 0.000 0.261 161 G HA3 -0.423 3.538 3.960 0.001 0.000 0.261 161 G C 0.807 175.740 174.900 0.055 0.000 1.000 161 G CA 1.128 46.259 45.100 0.051 0.000 0.718 161 G HN 0.553 nan 8.290 nan 0.000 0.519 162 Q N -1.329 118.518 119.800 0.078 0.000 2.534 162 Q HA 0.364 4.705 4.340 0.001 0.000 0.252 162 Q C 0.962 177.044 176.000 0.136 0.000 0.850 162 Q CA 0.135 55.992 55.803 0.089 0.000 0.974 162 Q CB 0.960 29.746 28.738 0.081 0.000 1.205 162 Q HN 0.575 nan 8.270 nan 0.000 0.593 163 I N 1.740 122.401 120.570 0.152 0.000 2.312 163 I HA 0.212 4.383 4.170 0.001 0.000 0.290 163 I C -0.899 175.372 176.117 0.256 0.000 1.008 163 I CA -0.781 60.634 61.300 0.191 0.000 1.226 163 I CB 0.819 38.905 38.000 0.144 0.000 1.371 163 I HN 0.005 nan 8.210 nan 0.000 0.468 164 F N 7.296 127.316 119.950 0.116 0.000 2.413 164 F HA 0.351 4.879 4.527 0.002 0.000 0.359 164 F C -0.132 175.730 175.800 0.103 0.000 1.122 164 F CA -0.918 57.161 58.000 0.133 0.000 1.160 164 F CB 0.361 39.493 39.000 0.220 0.000 1.146 164 F HN 0.381 nan 8.300 nan 0.000 0.514 165 C N 8.349 127.507 119.300 -0.237 0.000 2.298 165 C HA 0.772 5.233 4.460 0.001 0.000 0.323 165 C C -0.123 174.605 174.990 -0.437 0.000 1.284 165 C CA -0.965 57.891 59.018 -0.270 0.000 1.577 165 C CB -0.424 27.255 27.740 -0.101 0.000 2.249 165 C HN 0.850 nan 8.230 nan 0.000 0.497 166 L N 0.685 121.672 121.223 -0.393 0.000 2.409 166 L HA 0.611 4.952 4.340 0.001 0.000 0.255 166 L C 0.682 177.455 176.870 -0.163 0.000 1.027 166 L CA -0.711 53.944 54.840 -0.308 0.000 0.834 166 L CB 1.117 42.920 42.059 -0.426 0.000 1.426 166 L HN 0.589 nan 8.230 nan 0.000 0.411 167 H N 0.684 119.638 119.070 -0.194 0.000 2.284 167 H HA 0.195 4.752 4.556 0.001 0.000 0.304 167 H C 1.401 176.613 175.328 -0.195 0.000 1.069 167 H CA 2.239 58.168 56.048 -0.197 0.000 1.327 167 H CB 0.098 29.709 29.762 -0.252 0.000 1.387 167 H HN 0.848 nan 8.280 nan 0.000 0.498 168 G N -1.275 107.349 108.800 -0.293 0.000 2.535 168 G HA2 0.403 4.364 3.960 0.001 0.000 0.210 168 G HA3 0.403 4.364 3.960 0.001 0.000 0.210 168 G C 0.457 175.332 174.900 -0.041 0.000 1.593 168 G CA 0.396 45.290 45.100 -0.343 0.000 0.948 168 G HN 0.777 nan 8.290 nan 0.000 0.476 169 G N -1.732 107.113 108.800 0.076 0.000 2.500 169 G HA2 0.448 4.409 3.960 0.001 0.000 0.299 169 G HA3 0.448 4.409 3.960 0.001 0.000 0.299 169 G C -1.309 173.551 174.900 -0.068 0.000 1.242 169 G CA -0.853 44.354 45.100 0.178 0.000 0.859 169 G HN 0.439 nan 8.290 nan 0.000 0.481 170 L N 0.785 121.671 121.223 -0.562 0.000 2.418 170 L HA 0.630 4.971 4.340 0.001 0.000 0.265 170 L C 0.719 177.634 176.870 0.076 0.000 1.143 170 L CA -0.478 54.069 54.840 -0.488 0.000 0.809 170 L CB 1.554 43.034 42.059 -0.965 0.000 1.124 170 L HN 0.508 nan 8.230 nan 0.000 0.456 171 S N 0.618 116.336 115.700 0.030 0.000 2.568 171 S HA 0.533 5.004 4.470 0.001 0.000 0.302 171 S C -2.163 172.040 174.600 -0.662 0.000 1.082 171 S CA -1.495 56.565 58.200 -0.232 0.000 1.009 171 S CB 1.858 64.984 63.200 -0.124 0.000 1.069 171 S HN 0.314 nan 8.310 nan 0.000 0.500 172 P HA 0.105 nan 4.420 nan 0.000 0.227 172 P C 0.460 177.422 177.300 -0.563 0.000 1.161 172 P CA 0.434 62.722 63.100 -1.353 0.000 0.788 172 P CB 0.108 30.727 31.700 -1.802 0.000 0.822 173 S N -1.102 114.344 115.700 -0.422 0.000 2.614 173 S HA 0.274 4.745 4.470 0.001 0.000 0.230 173 S C 0.539 175.036 174.600 -0.171 0.000 0.952 173 S CA -0.053 57.999 58.200 -0.247 0.000 0.949 173 S CB -0.391 62.693 63.200 -0.193 0.000 0.786 173 S HN 0.056 nan 8.310 nan 0.000 0.478 174 I N 1.558 122.074 120.570 -0.089 0.000 2.534 174 I HA 0.330 4.501 4.170 0.001 0.000 0.288 174 I C -0.665 175.619 176.117 0.279 0.000 1.077 174 I CA -0.381 60.977 61.300 0.097 0.000 1.051 174 I CB 2.365 40.433 38.000 0.114 0.000 1.234 174 I HN -0.004 nan 8.210 nan 0.000 0.425 175 D N 2.171 122.913 120.400 0.569 0.000 2.504 175 D HA 0.071 4.712 4.640 0.001 0.000 0.276 175 D C 0.675 177.096 176.300 0.201 0.000 1.073 175 D CA 0.736 54.992 54.000 0.426 0.000 0.905 175 D CB 1.142 42.143 40.800 0.336 0.000 1.350 175 D HN 0.601 nan 8.370 nan 0.000 0.496 176 T N -1.952 112.565 114.554 -0.062 0.000 2.930 176 T HA 0.468 4.819 4.350 0.001 0.000 0.290 176 T C 1.370 175.958 174.700 -0.186 0.000 1.052 176 T CA -0.710 61.196 62.100 -0.324 0.000 1.017 176 T CB 1.621 70.177 68.868 -0.520 0.000 1.137 176 T HN -0.170 nan 8.240 nan 0.000 0.511 177 L N 0.278 121.385 121.223 -0.194 0.000 2.191 177 L HA -0.030 4.311 4.340 0.001 0.000 0.212 177 L C 2.104 178.968 176.870 -0.011 0.000 1.103 177 L CA 1.183 55.987 54.840 -0.060 0.000 0.769 177 L CB -0.512 41.503 42.059 -0.073 0.000 0.908 177 L HN 0.729 nan 8.230 nan 0.000 0.438 178 D N -0.649 119.694 120.400 -0.095 0.000 2.224 178 D HA -0.140 4.501 4.640 0.001 0.000 0.205 178 D C 1.946 178.279 176.300 0.055 0.000 0.965 178 D CA 1.018 54.996 54.000 -0.037 0.000 0.852 178 D CB -0.035 40.720 40.800 -0.075 0.000 0.947 178 D HN 0.525 nan 8.370 nan 0.000 0.494 179 H N 0.246 119.342 119.070 0.044 0.000 2.353 179 H HA -0.033 4.524 4.556 0.001 0.000 0.300 179 H C 2.307 177.673 175.328 0.065 0.000 1.090 179 H CA 0.547 56.624 56.048 0.049 0.000 1.327 179 H CB 0.276 30.072 29.762 0.057 0.000 1.383 179 H HN 0.104 nan 8.280 nan 0.000 0.508 180 I N 0.543 121.245 120.570 0.220 0.000 2.163 180 I HA -0.237 3.934 4.170 0.001 0.000 0.240 180 I C 2.377 178.576 176.117 0.136 0.000 1.081 180 I CA 1.119 62.528 61.300 0.181 0.000 1.353 180 I CB -0.250 37.884 38.000 0.225 0.000 1.054 180 I HN 0.184 nan 8.210 nan 0.000 0.407 181 R N 0.926 121.498 120.500 0.119 0.000 2.139 181 R HA -0.177 4.164 4.340 0.001 0.000 0.243 181 R C 2.392 178.740 176.300 0.081 0.000 1.145 181 R CA 1.469 57.624 56.100 0.092 0.000 0.976 181 R CB -0.525 29.819 30.300 0.074 0.000 0.866 181 R HN 0.412 nan 8.270 nan 0.000 0.449 182 A N 1.659 124.532 122.820 0.089 0.000 1.898 182 A HA -0.048 4.273 4.320 0.001 0.000 0.216 182 A C 1.217 178.839 177.584 0.063 0.000 1.181 182 A CA 0.531 52.614 52.037 0.077 0.000 0.620 182 A CB -0.442 18.615 19.000 0.095 0.000 0.819 182 A HN 0.139 nan 8.150 nan 0.000 0.442 183 L N 0.462 121.728 121.223 0.071 0.000 2.536 183 L HA -0.045 4.296 4.340 0.001 0.000 0.294 183 L C 0.047 176.942 176.870 0.042 0.000 1.257 183 L CA 0.108 54.981 54.840 0.055 0.000 0.850 183 L CB 0.017 42.116 42.059 0.067 0.000 1.105 183 L HN 0.382 nan 8.230 nan 0.000 0.517 184 D N 1.415 121.830 120.400 0.026 0.000 2.412 184 D HA 0.163 4.804 4.640 0.001 0.000 0.224 184 D C 0.936 177.237 176.300 0.003 0.000 1.093 184 D CA -0.601 53.405 54.000 0.011 0.000 0.850 184 D CB 0.810 41.611 40.800 0.002 0.000 1.046 184 D HN 0.440 nan 8.370 nan 0.000 0.507 185 R N 3.426 123.925 120.500 -0.001 0.000 2.246 185 R HA 0.121 4.462 4.340 0.001 0.000 0.199 185 R C 0.559 176.824 176.300 -0.058 0.000 0.984 185 R CA 0.086 56.182 56.100 -0.006 0.000 1.015 185 R CB -0.208 30.102 30.300 0.018 0.000 0.930 185 R HN 0.380 nan 8.270 nan 0.000 0.475 186 L N 3.581 124.733 121.223 -0.118 0.000 2.858 186 L HA 0.063 4.404 4.340 0.001 0.000 0.243 186 L C -0.047 176.725 176.870 -0.162 0.000 1.416 186 L CA 0.200 54.891 54.840 -0.249 0.000 1.182 186 L CB -0.839 41.011 42.059 -0.349 0.000 1.564 186 L HN 0.406 nan 8.230 nan 0.000 0.436 187 Q N -1.339 118.410 119.800 -0.084 0.000 2.472 187 Q HA 0.333 4.674 4.340 0.001 0.000 0.281 187 Q C -0.806 175.194 176.000 -0.000 0.000 0.997 187 Q CA -1.015 54.765 55.803 -0.039 0.000 0.828 187 Q CB 1.540 30.262 28.738 -0.028 0.000 1.443 187 Q HN 0.060 nan 8.270 nan 0.000 0.390 188 E N 0.534 120.744 120.200 0.017 0.000 2.485 188 E HA 0.053 4.404 4.350 0.001 0.000 0.266 188 E C -0.824 175.805 176.600 0.049 0.000 1.090 188 E CA -0.015 56.415 56.400 0.050 0.000 0.987 188 E CB 0.728 30.457 29.700 0.047 0.000 0.974 188 E HN 0.419 nan 8.360 nan 0.000 0.455 189 V N 6.139 126.109 119.914 0.093 0.000 2.446 189 V HA 0.147 4.268 4.120 0.001 0.000 0.276 189 V C -1.796 174.331 176.094 0.056 0.000 1.030 189 V CA -1.064 61.304 62.300 0.114 0.000 1.033 189 V CB 0.221 32.176 31.823 0.220 0.000 0.993 189 V HN 0.770 nan 8.190 nan 0.000 0.477 190 P HA 0.161 nan 4.420 nan 0.000 0.271 190 P C 0.603 177.878 177.300 -0.042 0.000 1.233 190 P CA -0.088 62.965 63.100 -0.078 0.000 0.789 190 P CB 0.514 32.190 31.700 -0.039 0.000 0.951 191 H N -1.186 117.841 119.070 -0.072 0.000 2.512 191 H HA 0.105 4.662 4.556 0.002 0.000 0.279 191 H C 0.401 175.628 175.328 -0.168 0.000 0.999 191 H CA 0.475 56.430 56.048 -0.156 0.000 1.283 191 H CB 0.539 30.226 29.762 -0.125 0.000 1.421 191 H HN 0.441 nan 8.280 nan 0.000 0.554 192 E N -0.665 119.544 120.200 0.016 0.000 2.445 192 E HA 0.489 4.840 4.350 0.001 0.000 0.273 192 E C -0.409 176.203 176.600 0.020 0.000 0.961 192 E CA -0.459 55.940 56.400 -0.001 0.000 0.807 192 E CB 2.955 32.657 29.700 0.003 0.000 1.362 192 E HN 0.308 nan 8.360 nan 0.000 0.453 193 G N 0.845 109.673 108.800 0.046 0.000 2.612 193 G HA2 -0.147 3.814 3.960 0.001 0.000 0.686 193 G HA3 -0.147 3.814 3.960 0.001 0.000 0.686 193 G C -2.298 172.635 174.900 0.055 0.000 1.274 193 G CA -0.464 44.658 45.100 0.036 0.000 0.849 193 G HN 0.385 nan 8.290 nan 0.000 0.595 194 P HA -0.219 nan 4.420 nan 0.000 0.215 194 P C 2.093 179.436 177.300 0.072 0.000 1.157 194 P CA 2.269 65.386 63.100 0.028 0.000 0.868 194 P CB -0.001 31.701 31.700 0.002 0.000 0.788 195 M N -0.290 119.352 119.600 0.070 0.000 2.065 195 M HA -0.194 4.287 4.480 0.001 0.000 0.259 195 M C 2.509 178.888 176.300 0.132 0.000 1.069 195 M CA 2.279 57.632 55.300 0.088 0.000 1.110 195 M CB -0.933 31.709 32.600 0.069 0.000 1.328 195 M HN 0.032 nan 8.290 nan 0.000 0.405 196 C N 1.410 120.794 119.300 0.140 0.000 2.388 196 C HA -0.215 4.246 4.460 0.001 0.000 0.277 196 C C 2.182 177.359 174.990 0.311 0.000 1.210 196 C CA 1.984 61.134 59.018 0.220 0.000 1.743 196 C CB -1.350 26.444 27.740 0.090 0.000 2.047 196 C HN 0.661 nan 8.230 nan 0.000 0.458 197 D N 0.746 121.284 120.400 0.231 0.000 2.126 197 D HA -0.165 4.476 4.640 0.001 0.000 0.190 197 D C 2.099 178.537 176.300 0.230 0.000 1.001 197 D CA 1.652 55.818 54.000 0.277 0.000 0.841 197 D CB -0.778 40.160 40.800 0.230 0.000 0.949 197 D HN 0.574 nan 8.370 nan 0.000 0.446 198 L N -0.302 121.011 121.223 0.150 0.000 2.137 198 L HA -0.216 4.125 4.340 0.001 0.000 0.213 198 L C 1.900 178.798 176.870 0.047 0.000 1.085 198 L CA 0.727 55.621 54.840 0.089 0.000 0.760 198 L CB -0.211 41.897 42.059 0.082 0.000 0.893 198 L HN 0.074 nan 8.230 nan 0.000 0.434 199 L N -3.260 118.014 121.223 0.086 0.000 2.585 199 L HA 0.023 4.364 4.340 0.001 0.000 0.226 199 L C 1.224 177.859 176.870 -0.392 0.000 1.113 199 L CA 0.928 55.728 54.840 -0.067 0.000 0.876 199 L CB -0.109 41.940 42.059 -0.018 0.000 1.072 199 L HN 0.207 nan 8.230 nan 0.000 0.468 200 W N -1.874 119.344 121.300 -0.137 0.000 2.942 200 W HA 0.284 4.945 4.660 0.002 0.000 0.260 200 W C 1.253 177.833 176.519 0.101 0.000 1.101 200 W CA -0.135 57.161 57.345 -0.081 0.000 1.436 200 W CB 0.010 29.521 29.460 0.084 0.000 0.883 200 W HN -0.259 nan 8.180 nan 0.000 0.646 201 S N 2.015 117.937 115.700 0.369 0.000 2.559 201 S HA 0.044 4.515 4.470 0.001 0.000 0.282 201 S C -0.276 174.575 174.600 0.420 0.000 1.336 201 S CA 0.260 58.759 58.200 0.497 0.000 1.037 201 S CB 0.291 63.884 63.200 0.656 0.000 0.853 201 S HN 0.019 nan 8.310 nan 0.000 0.523 202 D N 1.976 122.550 120.400 0.290 0.000 2.732 202 D HA 0.420 5.061 4.640 0.001 0.000 0.229 202 D C -2.849 173.124 176.300 -0.545 0.000 1.152 202 D CA -1.383 52.606 54.000 -0.018 0.000 0.854 202 D CB 2.214 43.025 40.800 0.017 0.000 1.590 202 D HN 0.195 nan 8.370 nan 0.000 0.468 203 P HA 0.235 nan 4.420 nan 0.000 0.301 203 P C -1.143 175.891 177.300 -0.442 0.000 1.348 203 P CA -0.425 62.032 63.100 -1.071 0.000 0.826 203 P CB 1.551 32.585 31.700 -1.109 0.000 0.945 204 D N 1.863 122.126 120.400 -0.229 0.000 2.588 204 D HA 0.291 4.932 4.640 0.001 0.000 0.268 204 D C 0.067 176.407 176.300 0.067 0.000 1.176 204 D CA -0.481 53.476 54.000 -0.073 0.000 1.080 204 D CB 0.134 40.901 40.800 -0.055 0.000 1.186 204 D HN 0.201 nan 8.370 nan 0.000 0.619 205 D N -2.004 118.411 120.400 0.025 0.000 2.615 205 D HA 0.090 4.731 4.640 0.001 0.000 0.236 205 D C -0.367 175.923 176.300 -0.017 0.000 1.233 205 D CA -0.652 53.362 54.000 0.024 0.000 0.829 205 D CB -0.338 40.476 40.800 0.023 0.000 1.024 205 D HN 0.459 nan 8.370 nan 0.000 0.490 206 R N -0.262 120.223 120.500 -0.025 0.000 2.371 206 R HA 0.624 4.965 4.340 0.001 0.000 0.312 206 R C 0.459 176.734 176.300 -0.042 0.000 0.980 206 R CA -0.959 55.127 56.100 -0.024 0.000 0.867 206 R CB 0.783 31.082 30.300 -0.002 0.000 1.163 206 R HN -0.057 nan 8.270 nan 0.000 0.492 207 G N 2.263 111.028 108.800 -0.059 0.000 2.638 207 G HA2 0.148 4.108 3.960 0.001 0.000 0.227 207 G HA3 0.148 4.108 3.960 0.001 0.000 0.227 207 G C 0.795 175.652 174.900 -0.071 0.000 1.096 207 G CA 0.506 45.559 45.100 -0.078 0.000 0.866 207 G HN 1.126 nan 8.290 nan 0.000 0.493 208 G N 1.183 109.905 108.800 -0.130 0.000 2.633 208 G HA2 -0.213 3.748 3.960 0.001 0.000 0.263 208 G HA3 -0.213 3.748 3.960 0.001 0.000 0.263 208 G C 0.046 174.827 174.900 -0.200 0.000 1.310 208 G CA 0.375 45.378 45.100 -0.163 0.000 0.914 208 G HN 1.144 nan 8.290 nan 0.000 0.569 209 W N 0.723 122.073 121.300 0.083 0.000 2.322 209 W HA 0.559 5.220 4.660 0.002 0.000 0.307 209 W C 0.806 177.421 176.519 0.160 0.000 1.220 209 W CA 0.381 57.800 57.345 0.123 0.000 1.210 209 W CB 1.316 30.787 29.460 0.018 0.000 1.223 209 W HN 0.839 nan 8.180 nan 0.000 0.511 210 G N 2.436 111.488 108.800 0.419 0.000 2.568 210 G HA2 0.689 4.650 3.960 0.001 0.000 0.313 210 G HA3 0.689 4.650 3.960 0.001 0.000 0.313 210 G C -1.128 173.971 174.900 0.332 0.000 1.227 210 G CA -1.191 44.086 45.100 0.296 0.000 0.979 210 G HN 0.425 nan 8.290 nan 0.000 0.486 211 I N 1.424 122.111 120.570 0.196 0.000 2.436 211 I HA 0.086 4.256 4.170 0.001 0.000 0.289 211 I C 1.097 177.262 176.117 0.081 0.000 1.083 211 I CA 0.020 61.385 61.300 0.108 0.000 1.372 211 I CB 1.282 39.318 38.000 0.059 0.000 1.408 211 I HN 0.329 nan 8.210 nan 0.000 0.516 212 S N 9.200 124.931 115.700 0.052 0.000 2.506 212 S HA 0.124 4.595 4.470 0.001 0.000 0.291 212 S C -1.081 173.548 174.600 0.047 0.000 1.230 212 S CA -1.154 57.093 58.200 0.077 0.000 1.107 212 S CB 0.351 63.602 63.200 0.086 0.000 0.942 212 S HN 0.460 nan 8.310 nan 0.000 0.502 213 P HA 0.026 nan 4.420 nan 0.000 0.259 213 P C 0.519 177.855 177.300 0.060 0.000 1.307 213 P CA 0.227 63.352 63.100 0.042 0.000 0.768 213 P CB 0.071 31.791 31.700 0.034 0.000 1.199 214 R N -1.271 119.285 120.500 0.094 0.000 2.254 214 R HA 0.210 4.551 4.340 0.001 0.000 0.193 214 R C 1.679 178.020 176.300 0.069 0.000 0.929 214 R CA 0.954 57.145 56.100 0.152 0.000 1.038 214 R CB -0.131 30.364 30.300 0.325 0.000 1.009 214 R HN 0.260 nan 8.270 nan 0.000 0.512 215 G N 0.464 109.255 108.800 -0.015 0.000 2.254 215 G HA2 -0.238 3.722 3.960 0.001 0.000 0.225 215 G HA3 -0.238 3.722 3.960 0.001 0.000 0.225 215 G C 0.063 174.819 174.900 -0.239 0.000 1.003 215 G CA -0.011 45.018 45.100 -0.120 0.000 0.622 215 G HN 0.603 nan 8.290 nan 0.000 0.507 216 A N -0.406 122.255 122.820 -0.264 0.000 2.413 216 A HA 1.049 5.370 4.320 0.001 0.000 0.307 216 A C 1.226 178.760 177.584 -0.083 0.000 1.087 216 A CA 1.111 52.892 52.037 -0.426 0.000 0.750 216 A CB 1.198 19.441 19.000 -1.262 0.000 1.296 216 A HN 2.322 nan 8.150 nan 0.000 0.423 217 G N -0.442 108.313 108.800 -0.076 0.000 2.645 217 G HA2 0.024 3.985 3.960 0.001 0.000 0.239 217 G HA3 0.024 3.985 3.960 0.001 0.000 0.239 217 G C -0.603 174.293 174.900 -0.006 0.000 1.331 217 G CA 0.476 45.674 45.100 0.163 0.000 0.890 217 G HN 1.528 nan 8.290 nan 0.000 0.572 218 Y N -1.034 119.461 120.300 0.326 0.000 2.715 218 Y HA 0.694 5.245 4.550 0.001 0.000 0.331 218 Y C 0.726 176.895 175.900 0.449 0.000 1.197 218 Y CA -0.115 58.218 58.100 0.388 0.000 1.079 218 Y CB 1.785 40.561 38.460 0.527 0.000 1.298 218 Y HN 1.009 nan 8.280 nan 0.000 0.477 219 T N -0.253 114.647 114.554 0.577 0.000 2.797 219 T HA 0.739 5.090 4.350 0.001 0.000 0.279 219 T C -1.090 173.778 174.700 0.280 0.000 0.991 219 T CA -0.600 61.670 62.100 0.284 0.000 0.979 219 T CB 0.083 69.031 68.868 0.133 0.000 0.943 219 T HN 0.401 nan 8.240 nan 0.000 0.444 220 F N 0.316 120.266 119.950 0.000 0.000 2.532 220 F HA 0.874 5.402 4.527 0.002 0.000 0.321 220 F C 0.298 176.028 175.800 -0.117 0.000 1.089 220 F CA -1.548 56.263 58.000 -0.315 0.000 0.926 220 F CB 0.929 39.533 39.000 -0.660 0.000 1.168 220 F HN 0.863 nan 8.300 nan 0.000 0.459 221 G N 0.967 109.678 108.800 -0.148 0.000 2.522 221 G HA2 0.237 4.198 3.960 0.001 0.000 0.304 221 G HA3 0.237 4.198 3.960 0.001 0.000 0.304 221 G C 0.218 174.756 174.900 -0.602 0.000 1.210 221 G CA -0.675 44.255 45.100 -0.285 0.000 0.960 221 G HN 0.922 nan 8.290 nan 0.000 0.497 222 Q N -0.419 118.752 119.800 -1.048 0.000 2.133 222 Q HA -0.231 4.110 4.340 0.001 0.000 0.208 222 Q C 2.130 177.933 176.000 -0.328 0.000 0.991 222 Q CA 2.432 57.710 55.803 -0.875 0.000 0.867 222 Q CB -0.158 28.301 28.738 -0.464 0.000 0.911 222 Q HN 0.810 nan 8.270 nan 0.000 0.417 223 D N -0.080 120.175 120.400 -0.240 0.000 2.133 223 D HA -0.227 4.414 4.640 0.001 0.000 0.195 223 D C 1.878 178.098 176.300 -0.133 0.000 0.997 223 D CA 1.407 55.321 54.000 -0.144 0.000 0.840 223 D CB -0.610 40.124 40.800 -0.111 0.000 0.947 223 D HN 0.447 nan 8.370 nan 0.000 0.452 224 I N 1.036 121.494 120.570 -0.187 0.000 2.315 224 I HA -0.230 3.941 4.170 0.001 0.000 0.248 224 I C 2.633 178.703 176.117 -0.079 0.000 1.117 224 I CA 0.889 62.072 61.300 -0.194 0.000 1.404 224 I CB -0.184 37.513 38.000 -0.506 0.000 1.071 224 I HN -0.028 nan 8.210 nan 0.000 0.419 225 S N 0.460 116.157 115.700 -0.005 0.000 2.348 225 S HA -0.190 4.280 4.470 0.001 0.000 0.221 225 S C 1.831 176.439 174.600 0.013 0.000 1.033 225 S CA 1.297 59.562 58.200 0.108 0.000 1.010 225 S CB -0.327 63.062 63.200 0.316 0.000 0.891 225 S HN 0.450 nan 8.310 nan 0.000 0.442 226 E N 0.737 120.877 120.200 -0.100 0.000 2.086 226 E HA -0.169 4.182 4.350 0.001 0.000 0.200 226 E C 2.213 178.511 176.600 -0.504 0.000 1.012 226 E CA 1.739 57.922 56.400 -0.361 0.000 0.812 226 E CB -0.472 29.098 29.700 -0.218 0.000 0.743 226 E HN 0.456 nan 8.360 nan 0.000 0.453 227 T N 1.018 115.462 114.554 -0.185 0.000 2.643 227 T HA -0.195 4.156 4.350 0.001 0.000 0.264 227 T C 1.559 176.239 174.700 -0.034 0.000 1.045 227 T CA 1.330 63.385 62.100 -0.075 0.000 1.155 227 T CB -0.589 68.289 68.868 0.016 0.000 0.863 227 T HN 0.153 nan 8.240 nan 0.000 0.420 228 F N 2.940 122.826 119.950 -0.106 0.000 2.091 228 F HA -0.220 4.308 4.527 0.001 0.000 0.299 228 F C 2.171 177.909 175.800 -0.102 0.000 1.103 228 F CA 1.361 59.306 58.000 -0.093 0.000 1.228 228 F CB -0.494 38.449 39.000 -0.095 0.000 0.984 228 F HN 0.054 nan 8.300 nan 0.000 0.477 229 N N -0.201 118.474 118.700 -0.043 0.000 2.084 229 N HA -0.193 4.548 4.740 0.001 0.000 0.190 229 N C 1.798 177.310 175.510 0.003 0.000 1.030 229 N CA 2.004 55.028 53.050 -0.044 0.000 0.849 229 N CB -0.896 37.632 38.487 0.068 0.000 1.012 229 N HN 0.566 nan 8.380 nan 0.000 0.423 230 H N -0.015 119.022 119.070 -0.054 0.000 2.389 230 H HA 0.104 4.660 4.556 0.001 0.000 0.299 230 H C 1.850 177.115 175.328 -0.105 0.000 1.081 230 H CA 0.776 56.791 56.048 -0.056 0.000 1.345 230 H CB 0.158 29.908 29.762 -0.020 0.000 1.393 230 H HN 0.238 nan 8.280 nan 0.000 0.520 231 A N 1.066 123.862 122.820 -0.039 0.000 2.015 231 A HA -0.110 4.211 4.320 0.001 0.000 0.219 231 A C 1.643 179.095 177.584 -0.220 0.000 1.163 231 A CA 1.156 53.121 52.037 -0.121 0.000 0.646 231 A CB 0.020 18.935 19.000 -0.142 0.000 0.806 231 A HN 0.428 nan 8.150 nan 0.000 0.448 232 N N -0.754 117.744 118.700 -0.338 0.000 2.234 232 N HA 0.191 4.932 4.740 0.001 0.000 0.227 232 N C 0.686 176.065 175.510 -0.219 0.000 1.151 232 N CA 0.637 53.463 53.050 -0.372 0.000 0.865 232 N CB 0.657 38.724 38.487 -0.700 0.000 1.066 232 N HN 0.500 nan 8.380 nan 0.000 0.515 233 G N 1.717 110.444 108.800 -0.122 0.000 2.338 233 G HA2 -0.269 3.692 3.960 0.001 0.000 0.296 233 G HA3 -0.269 3.692 3.960 0.001 0.000 0.296 233 G C -0.146 174.741 174.900 -0.022 0.000 1.040 233 G CA 0.374 45.443 45.100 -0.051 0.000 1.004 233 G HN 0.267 nan 8.290 nan 0.000 0.509 234 L N -1.161 120.059 121.223 -0.004 0.000 2.334 234 L HA 0.631 4.972 4.340 0.001 0.000 0.270 234 L C 1.581 178.527 176.870 0.125 0.000 1.018 234 L CA -0.688 54.187 54.840 0.057 0.000 0.811 234 L CB 1.648 43.743 42.059 0.059 0.000 1.271 234 L HN 0.135 nan 8.230 nan 0.000 0.443 235 T N 0.763 115.407 114.554 0.150 0.000 3.021 235 T HA 0.238 4.589 4.350 0.001 0.000 0.245 235 T C -0.155 174.678 174.700 0.222 0.000 1.028 235 T CA 0.516 62.720 62.100 0.175 0.000 1.139 235 T CB 0.254 69.223 68.868 0.169 0.000 0.884 235 T HN 0.281 nan 8.240 nan 0.000 0.457 236 L N 0.281 121.645 121.223 0.235 0.000 2.540 236 L HA 0.693 5.034 4.340 0.001 0.000 0.256 236 L C -1.866 175.174 176.870 0.284 0.000 1.001 236 L CA -1.007 53.992 54.840 0.265 0.000 0.843 236 L CB 2.040 44.263 42.059 0.273 0.000 1.436 236 L HN -0.184 nan 8.230 nan 0.000 0.410 237 V N 2.366 122.447 119.914 0.278 0.000 2.357 237 V HA 0.583 4.704 4.120 0.001 0.000 0.284 237 V C -0.252 175.928 176.094 0.143 0.000 1.018 237 V CA -0.255 62.220 62.300 0.291 0.000 0.841 237 V CB 1.477 33.490 31.823 0.318 0.000 0.991 237 V HN 0.782 nan 8.190 nan 0.000 0.437 238 S N 6.438 122.183 115.700 0.074 0.000 2.438 238 S HA 0.802 5.273 4.470 0.001 0.000 0.316 238 S C -0.308 174.250 174.600 -0.070 0.000 1.084 238 S CA -0.753 57.439 58.200 -0.013 0.000 1.107 238 S CB 0.214 63.410 63.200 -0.007 0.000 0.981 238 S HN 0.884 nan 8.310 nan 0.000 0.466 239 R N 2.995 123.445 120.500 -0.082 0.000 2.846 239 R HA 0.969 5.310 4.340 0.001 0.000 0.263 239 R C -0.168 176.056 176.300 -0.126 0.000 1.080 239 R CA -0.597 55.435 56.100 -0.112 0.000 0.961 239 R CB 0.384 30.630 30.300 -0.090 0.000 1.231 239 R HN 0.483 nan 8.270 nan 0.000 0.465 240 A N -1.095 121.616 122.820 -0.182 0.000 2.905 240 A HA 0.469 4.790 4.320 0.001 0.000 0.193 240 A C 0.375 177.847 177.584 -0.188 0.000 1.268 240 A CA 0.806 52.748 52.037 -0.157 0.000 1.416 240 A CB -0.831 18.073 19.000 -0.161 0.000 1.753 240 A HN 1.068 nan 8.150 nan 0.000 0.583 241 H N -1.081 117.664 119.070 -0.541 0.000 5.117 241 H HA -0.201 4.356 4.556 0.002 0.000 0.074 241 H C 0.255 175.550 175.328 -0.055 0.000 0.550 241 H CA 2.379 58.126 56.048 -0.501 0.000 1.091 241 H CB -0.964 28.342 29.762 -0.759 0.000 0.520 241 H HN 0.568 nan 8.280 nan 0.000 0.712 242 Q N 0.652 120.401 119.800 -0.086 0.000 2.307 242 Q HA 0.421 4.762 4.340 0.001 0.000 0.262 242 Q C -0.475 175.292 176.000 -0.387 0.000 0.961 242 Q CA -0.597 55.068 55.803 -0.230 0.000 0.882 242 Q CB 2.233 30.848 28.738 -0.204 0.000 1.264 242 Q HN 0.359 nan 8.270 nan 0.000 0.446 243 L N 3.703 124.440 121.223 -0.811 0.000 2.453 243 L HA 0.162 4.503 4.340 0.001 0.000 0.272 243 L C -0.872 175.592 176.870 -0.677 0.000 1.182 243 L CA 0.065 54.072 54.840 -1.389 0.000 0.858 243 L CB 0.699 42.027 42.059 -1.219 0.000 1.120 243 L HN 0.396 nan 8.230 nan 0.000 0.474 244 V N 3.625 123.201 119.914 -0.563 0.000 2.531 244 V HA 0.339 4.460 4.120 0.001 0.000 0.301 244 V C 0.886 176.800 176.094 -0.300 0.000 1.034 244 V CA -0.794 61.301 62.300 -0.341 0.000 0.865 244 V CB 1.321 32.979 31.823 -0.274 0.000 0.995 244 V HN 0.970 nan 8.190 nan 0.000 0.424 245 M N 2.190 121.641 119.600 -0.248 0.000 2.260 245 M HA -0.073 4.408 4.480 0.001 0.000 0.261 245 M C 1.693 177.883 176.300 -0.184 0.000 1.066 245 M CA 1.720 56.903 55.300 -0.195 0.000 1.082 245 M CB -0.486 32.021 32.600 -0.155 0.000 1.388 245 M HN 0.830 nan 8.290 nan 0.000 0.419 246 E N -1.672 118.394 120.200 -0.224 0.000 2.299 246 E HA 0.154 4.505 4.350 0.001 0.000 0.193 246 E C 1.744 178.221 176.600 -0.206 0.000 0.998 246 E CA 0.962 57.214 56.400 -0.246 0.000 0.851 246 E CB 0.032 29.495 29.700 -0.395 0.000 0.795 246 E HN 0.600 nan 8.360 nan 0.000 0.492 247 G N 0.765 109.458 108.800 -0.179 0.000 2.424 247 G HA2 -0.244 3.717 3.960 0.001 0.000 0.207 247 G HA3 -0.244 3.717 3.960 0.001 0.000 0.207 247 G C 0.027 174.914 174.900 -0.022 0.000 1.061 247 G CA 0.105 45.164 45.100 -0.068 0.000 0.657 247 G HN 0.291 nan 8.290 nan 0.000 0.508 248 Y N 0.325 120.457 120.300 -0.281 0.000 2.562 248 Y HA 0.808 5.359 4.550 0.002 0.000 0.345 248 Y C -1.014 174.600 175.900 -0.477 0.000 1.045 248 Y CA -1.350 56.469 58.100 -0.469 0.000 1.028 248 Y CB 1.495 39.455 38.460 -0.834 0.000 1.297 248 Y HN 0.477 nan 8.280 nan 0.000 0.463 249 N N 1.678 120.094 118.700 -0.475 0.000 2.537 249 N HA 0.289 5.030 4.740 0.001 0.000 0.281 249 N C -2.313 173.012 175.510 -0.308 0.000 1.097 249 N CA -0.564 52.232 53.050 -0.424 0.000 0.964 249 N CB 1.143 39.446 38.487 -0.306 0.000 1.588 249 N HN 0.757 nan 8.380 nan 0.000 0.511 250 W N 3.236 124.463 121.300 -0.120 0.000 2.202 250 W HA 0.534 5.194 4.660 0.001 0.000 0.332 250 W C 0.720 177.195 176.519 -0.074 0.000 1.263 250 W CA -0.168 57.145 57.345 -0.054 0.000 1.223 250 W CB 0.669 30.135 29.460 0.011 0.000 1.128 250 W HN 0.685 nan 8.180 nan 0.000 0.573 251 C N -1.133 118.282 119.300 0.192 0.000 3.320 251 C HA 0.489 4.950 4.460 0.001 0.000 0.335 251 C C -0.185 174.908 174.990 0.172 0.000 1.430 251 C CA -1.040 58.021 59.018 0.071 0.000 1.271 251 C CB 1.162 28.807 27.740 -0.158 0.000 1.609 251 C HN 1.012 nan 8.230 nan 0.000 0.457 252 H N 0.175 119.285 119.070 0.067 0.000 2.713 252 H HA -0.171 4.386 4.556 0.001 0.000 0.311 252 H C 0.187 175.568 175.328 0.089 0.000 1.175 252 H CA 1.089 57.176 56.048 0.067 0.000 1.143 252 H CB -1.096 28.714 29.762 0.080 0.000 1.434 252 H HN 1.154 nan 8.280 nan 0.000 0.418 253 D N 0.249 120.762 120.400 0.188 0.000 2.699 253 D HA -0.242 4.399 4.640 0.001 0.000 0.239 253 D C 0.204 176.579 176.300 0.126 0.000 1.136 253 D CA 1.404 55.474 54.000 0.117 0.000 0.668 253 D CB -0.403 40.449 40.800 0.088 0.000 1.060 253 D HN 0.697 nan 8.370 nan 0.000 0.429 254 R N -1.701 118.914 120.500 0.192 0.000 3.875 254 R HA -0.255 4.086 4.340 0.001 0.000 0.321 254 R C 0.492 176.995 176.300 0.338 0.000 1.196 254 R CA 1.000 57.259 56.100 0.266 0.000 0.868 254 R CB -2.124 28.076 30.300 -0.166 0.000 1.333 254 R HN 0.474 nan 8.270 nan 0.000 0.522 255 N N 0.323 119.205 118.700 0.303 0.000 2.415 255 N HA 0.041 4.781 4.740 0.001 0.000 0.176 255 N C 0.318 176.005 175.510 0.295 0.000 1.042 255 N CA 0.768 53.985 53.050 0.278 0.000 0.902 255 N CB 0.645 39.275 38.487 0.238 0.000 0.986 255 N HN -0.028 nan 8.380 nan 0.000 0.447 256 V N 0.826 120.908 119.914 0.281 0.000 2.709 256 V HA 0.422 4.543 4.120 0.001 0.000 0.308 256 V C -0.677 175.466 176.094 0.083 0.000 1.062 256 V CA -0.805 61.599 62.300 0.173 0.000 0.901 256 V CB 2.837 34.714 31.823 0.090 0.000 1.003 256 V HN -0.278 nan 8.190 nan 0.000 0.425 257 V N 3.631 123.511 119.914 -0.057 0.000 2.638 257 V HA 0.635 4.755 4.120 0.001 0.000 0.306 257 V C -0.240 175.709 176.094 -0.241 0.000 1.052 257 V CA 0.059 62.180 62.300 -0.299 0.000 0.885 257 V CB 2.642 34.067 31.823 -0.664 0.000 0.999 257 V HN 0.984 nan 8.190 nan 0.000 0.424 258 T N 8.151 122.545 114.554 -0.266 0.000 2.767 258 T HA 0.643 4.993 4.350 0.001 0.000 0.284 258 T C -0.391 174.200 174.700 -0.181 0.000 0.973 258 T CA -0.000 61.985 62.100 -0.191 0.000 0.996 258 T CB 0.645 69.406 68.868 -0.178 0.000 0.927 258 T HN 0.509 nan 8.240 nan 0.000 0.456 259 I N 3.630 124.137 120.570 -0.105 0.000 2.439 259 I HA 0.412 4.583 4.170 0.001 0.000 0.283 259 I C -1.015 175.110 176.117 0.014 0.000 1.023 259 I CA -0.744 60.526 61.300 -0.050 0.000 1.100 259 I CB 1.280 39.253 38.000 -0.046 0.000 1.238 259 I HN 0.490 nan 8.210 nan 0.000 0.445 260 F N 4.330 124.195 119.950 -0.141 0.000 2.436 260 F HA 0.396 4.924 4.527 0.002 0.000 0.340 260 F C 0.829 176.554 175.800 -0.126 0.000 1.113 260 F CA 0.084 57.987 58.000 -0.163 0.000 1.022 260 F CB 1.908 40.776 39.000 -0.221 0.000 1.128 260 F HN 0.311 nan 8.300 nan 0.000 0.466 261 S N 3.757 119.244 115.700 -0.355 0.000 2.664 261 S HA 0.415 4.886 4.470 0.001 0.000 0.245 261 S C -0.061 174.438 174.600 -0.169 0.000 1.019 261 S CA -0.106 58.012 58.200 -0.136 0.000 0.996 261 S CB 0.306 63.512 63.200 0.011 0.000 0.878 261 S HN 0.630 nan 8.310 nan 0.000 0.493 262 A N 3.779 126.445 122.820 -0.255 0.000 2.644 262 A HA 0.562 4.883 4.320 0.001 0.000 0.343 262 A C -2.821 174.804 177.584 0.067 0.000 1.324 262 A CA -1.833 50.165 52.037 -0.064 0.000 0.846 262 A CB 0.309 19.292 19.000 -0.028 0.000 1.128 262 A HN 0.113 nan 8.150 nan 0.000 0.484 263 P HA 0.013 nan 4.420 nan 0.000 0.268 263 P C -0.073 177.201 177.300 -0.043 0.000 1.204 263 P CA 0.321 63.341 63.100 -0.132 0.000 0.768 263 P CB 0.411 31.953 31.700 -0.265 0.000 0.842 264 N N 2.066 120.760 118.700 -0.011 0.000 2.608 264 N HA -0.267 4.474 4.740 0.001 0.000 0.273 264 N C -1.136 174.423 175.510 0.082 0.000 1.133 264 N CA 0.335 53.393 53.050 0.013 0.000 0.726 264 N CB -1.932 36.535 38.487 -0.033 0.000 0.890 264 N HN 0.380 nan 8.380 nan 0.000 0.548 265 Y N 3.380 123.686 120.300 0.010 0.000 2.745 265 Y HA 0.153 4.704 4.550 0.001 0.000 0.335 265 Y C 1.357 177.316 175.900 0.099 0.000 1.212 265 Y CA 0.408 58.557 58.100 0.082 0.000 1.535 265 Y CB -0.311 38.212 38.460 0.105 0.000 1.220 265 Y HN 0.589 nan 8.280 nan 0.000 0.531 266 C N 5.657 124.967 119.300 0.016 0.000 4.417 266 C HA -0.275 4.185 4.460 0.001 0.000 0.284 266 C C 0.278 175.548 174.990 0.467 0.000 1.379 266 C CA 0.443 59.538 59.018 0.129 0.000 1.918 266 C CB -3.379 24.207 27.740 -0.257 0.000 1.280 266 C HN 1.057 nan 8.230 nan 0.000 0.783 267 Y N -2.543 117.771 120.300 0.024 0.000 4.324 267 Y HA -0.320 4.230 4.550 0.001 0.000 0.224 267 Y C 1.423 177.323 175.900 -0.000 0.000 1.113 267 Y CA 1.594 59.710 58.100 0.027 0.000 1.887 267 Y CB -1.630 36.844 38.460 0.025 0.000 1.602 267 Y HN 0.660 nan 8.280 nan 0.000 0.654 268 R N -2.049 118.527 120.500 0.126 0.000 2.789 268 R HA 0.235 4.576 4.340 0.001 0.000 0.166 268 R C 1.762 178.085 176.300 0.038 0.000 0.957 268 R CA 0.750 56.886 56.100 0.060 0.000 1.084 268 R CB -0.796 29.517 30.300 0.022 0.000 1.312 268 R HN 0.306 nan 8.270 nan 0.000 0.546 269 C N 2.001 121.327 119.300 0.044 0.000 2.388 269 C HA -0.007 4.454 4.460 0.001 0.000 0.299 269 C C 1.212 176.208 174.990 0.010 0.000 1.390 269 C CA 0.663 59.703 59.018 0.037 0.000 1.808 269 C CB -1.779 26.018 27.740 0.094 0.000 1.831 269 C HN 0.778 nan 8.230 nan 0.000 0.548 270 G N 3.109 111.918 108.800 0.015 0.000 2.256 270 G HA2 -0.196 3.765 3.960 0.001 0.000 0.218 270 G HA3 -0.196 3.765 3.960 0.001 0.000 0.218 270 G C -0.276 174.602 174.900 -0.037 0.000 0.485 270 G CA 0.677 45.772 45.100 -0.009 0.000 1.003 270 G HN 0.851 nan 8.290 nan 0.000 0.360 271 N N 0.710 119.380 118.700 -0.051 0.000 2.825 271 N HA 0.379 5.120 4.740 0.001 0.000 0.253 271 N C -0.646 174.801 175.510 -0.105 0.000 1.426 271 N CA -0.996 52.000 53.050 -0.090 0.000 0.851 271 N CB 1.038 39.447 38.487 -0.129 0.000 1.470 271 N HN 0.453 nan 8.380 nan 0.000 0.517 272 Q N -0.186 119.536 119.800 -0.130 0.000 2.212 272 Q HA 0.696 5.037 4.340 0.001 0.000 0.238 272 Q C -0.533 175.329 176.000 -0.230 0.000 0.955 272 Q CA -0.836 54.866 55.803 -0.169 0.000 0.906 272 Q CB 1.524 30.188 28.738 -0.123 0.000 1.215 272 Q HN 0.730 nan 8.270 nan 0.000 0.478 273 A N 0.298 122.836 122.820 -0.470 0.000 2.350 273 A HA 0.915 5.236 4.320 0.001 0.000 0.318 273 A C -1.341 175.999 177.584 -0.407 0.000 1.132 273 A CA -0.276 51.399 52.037 -0.603 0.000 0.811 273 A CB 1.628 19.838 19.000 -1.317 0.000 1.313 273 A HN 0.702 nan 8.150 nan 0.000 0.454 274 A N 0.292 123.104 122.820 -0.014 0.000 2.594 274 A HA 0.737 5.058 4.320 0.001 0.000 0.295 274 A C -0.777 176.983 177.584 0.294 0.000 1.071 274 A CA -0.364 51.831 52.037 0.264 0.000 0.685 274 A CB 0.801 19.951 19.000 0.250 0.000 1.285 274 A HN 1.527 nan 8.150 nan 0.000 0.405 275 I N -1.340 119.398 120.570 0.281 0.000 2.892 275 I HA 0.775 4.946 4.170 0.001 0.000 0.306 275 I C -0.478 175.733 176.117 0.156 0.000 1.078 275 I CA -1.053 60.348 61.300 0.169 0.000 1.032 275 I CB 2.277 40.349 38.000 0.121 0.000 1.229 275 I HN 0.735 nan 8.210 nan 0.000 0.435 276 M N 3.327 122.981 119.600 0.090 0.000 2.134 276 M HA 0.427 4.908 4.480 0.001 0.000 0.310 276 M C -1.201 175.036 176.300 -0.105 0.000 0.966 276 M CA -0.250 55.047 55.300 -0.005 0.000 0.922 276 M CB 1.499 34.126 32.600 0.045 0.000 1.537 276 M HN 0.645 nan 8.290 nan 0.000 0.424 277 E N 5.529 125.641 120.200 -0.148 0.000 2.229 277 E HA 0.382 4.732 4.350 0.001 0.000 0.283 277 E C -1.238 175.291 176.600 -0.118 0.000 1.030 277 E CA -0.329 55.995 56.400 -0.126 0.000 0.836 277 E CB 1.515 31.150 29.700 -0.109 0.000 1.068 277 E HN 0.679 nan 8.360 nan 0.000 0.401 278 L N 4.390 125.557 121.223 -0.092 0.000 2.316 278 L HA 0.233 4.574 4.340 0.001 0.000 0.280 278 L C 0.159 176.988 176.870 -0.068 0.000 1.006 278 L CA -0.956 53.851 54.840 -0.055 0.000 0.836 278 L CB 0.873 42.913 42.059 -0.030 0.000 1.221 278 L HN 0.586 nan 8.230 nan 0.000 0.418 279 D N 0.856 121.216 120.400 -0.067 0.000 2.451 279 D HA 0.040 4.681 4.640 0.001 0.000 0.259 279 D C 0.514 176.780 176.300 -0.056 0.000 1.201 279 D CA -0.464 53.495 54.000 -0.069 0.000 1.028 279 D CB 0.834 41.590 40.800 -0.072 0.000 1.095 279 D HN 0.418 nan 8.370 nan 0.000 0.539 280 D N -1.048 119.318 120.400 -0.055 0.000 2.286 280 D HA -0.193 4.447 4.640 0.001 0.000 0.195 280 D C 1.130 177.408 176.300 -0.038 0.000 1.012 280 D CA 2.701 56.673 54.000 -0.046 0.000 0.901 280 D CB -0.272 40.501 40.800 -0.044 0.000 0.903 280 D HN 0.652 nan 8.370 nan 0.000 0.451 281 T N -2.708 111.821 114.554 -0.041 0.000 3.266 281 T HA 0.327 4.678 4.350 0.001 0.000 0.278 281 T C 0.945 175.624 174.700 -0.035 0.000 1.010 281 T CA -0.503 61.575 62.100 -0.036 0.000 0.909 281 T CB -0.188 68.655 68.868 -0.042 0.000 1.122 281 T HN 0.205 nan 8.240 nan 0.000 0.536 282 L N 0.008 121.214 121.223 -0.029 0.000 4.040 282 L HA -0.173 4.168 4.340 0.001 0.000 0.410 282 L C -0.309 176.543 176.870 -0.029 0.000 1.187 282 L CA 0.560 55.394 54.840 -0.011 0.000 0.956 282 L CB -0.919 41.150 42.059 0.017 0.000 2.022 282 L HN 0.497 nan 8.230 nan 0.000 0.897 283 K N 1.349 121.702 120.400 -0.079 0.000 2.297 283 K HA 0.291 4.612 4.320 0.001 0.000 0.286 283 K C -0.182 176.333 176.600 -0.142 0.000 1.053 283 K CA -0.348 55.839 56.287 -0.166 0.000 0.940 283 K CB 0.768 33.173 32.500 -0.158 0.000 1.019 283 K HN 0.157 nan 8.250 nan 0.000 0.475 284 Y N -0.385 119.851 120.300 -0.106 0.000 2.310 284 Y HA 0.485 5.036 4.550 0.001 0.000 0.326 284 Y C -0.078 175.631 175.900 -0.319 0.000 1.151 284 Y CA -1.291 56.673 58.100 -0.225 0.000 1.195 284 Y CB 1.096 39.421 38.460 -0.224 0.000 1.210 284 Y HN 0.511 nan 8.280 nan 0.000 0.483 285 S N 2.621 118.194 115.700 -0.211 0.000 2.546 285 S HA 0.778 5.249 4.470 0.001 0.000 0.274 285 S C -1.567 172.749 174.600 -0.473 0.000 1.121 285 S CA -0.841 57.211 58.200 -0.247 0.000 0.887 285 S CB 1.185 64.324 63.200 -0.101 0.000 1.094 285 S HN 0.478 nan 8.310 nan 0.000 0.474 286 F N 0.725 120.612 119.950 -0.105 0.000 2.492 286 F HA 0.674 5.202 4.527 0.001 0.000 0.327 286 F C -0.264 175.473 175.800 -0.104 0.000 1.079 286 F CA -1.187 56.631 58.000 -0.303 0.000 0.967 286 F CB 1.703 40.093 39.000 -1.015 0.000 1.169 286 F HN 0.469 nan 8.300 nan 0.000 0.472 287 L N 3.088 124.421 121.223 0.182 0.000 2.377 287 L HA 0.398 4.739 4.340 0.001 0.000 0.270 287 L C -0.854 176.206 176.870 0.317 0.000 0.991 287 L CA -0.580 54.383 54.840 0.206 0.000 0.851 287 L CB 1.568 43.710 42.059 0.138 0.000 1.218 287 L HN 0.571 nan 8.230 nan 0.000 0.420 288 Q N 3.886 123.871 119.800 0.307 0.000 2.279 288 Q HA 0.526 4.867 4.340 0.001 0.000 0.256 288 Q C -1.038 175.148 176.000 0.310 0.000 0.937 288 Q CA -0.302 55.668 55.803 0.278 0.000 0.933 288 Q CB 1.479 30.340 28.738 0.205 0.000 1.189 288 Q HN 0.435 nan 8.270 nan 0.000 0.417 289 F N -1.119 118.869 119.950 0.063 0.000 2.588 289 F HA 0.589 5.117 4.527 0.001 0.000 0.314 289 F C -0.627 175.191 175.800 0.030 0.000 1.069 289 F CA -1.401 56.624 58.000 0.041 0.000 0.931 289 F CB 1.245 40.262 39.000 0.028 0.000 1.260 289 F HN 0.240 nan 8.300 nan 0.000 0.465 290 D N 1.635 122.093 120.400 0.096 0.000 2.437 290 D HA 0.331 4.972 4.640 0.001 0.000 0.259 290 D C -2.590 173.745 176.300 0.059 0.000 1.118 290 D CA -1.140 52.858 54.000 -0.003 0.000 1.017 290 D CB 1.474 42.293 40.800 0.031 0.000 1.120 290 D HN 0.334 nan 8.370 nan 0.000 0.541 291 P HA 0.110 nan 4.420 nan 0.000 0.271 291 P C -0.718 176.629 177.300 0.078 0.000 1.220 291 P CA -0.230 62.891 63.100 0.036 0.000 0.768 291 P CB 0.384 32.068 31.700 -0.028 0.000 0.848 292 A N 6.693 129.580 122.820 0.111 0.000 2.561 292 A HA 0.253 4.574 4.320 0.001 0.000 0.234 292 A C -1.173 176.460 177.584 0.083 0.000 1.055 292 A CA -0.561 51.540 52.037 0.106 0.000 0.756 292 A CB -1.290 17.783 19.000 0.122 0.000 0.986 292 A HN 0.507 nan 8.150 nan 0.000 0.505 293 P HA 0.000 nan 4.420 nan 0.000 0.216 293 P CA 0.000 63.135 63.100 0.059 0.000 0.800 293 P CB 0.000 31.732 31.700 0.053 0.000 0.726