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 1pvc_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPVLNTPGS NQYLTSDNHQ SPCAIPEFDV TPPIDIPGEV KNMMELAEID DATA SEQUENCE TMIPLNLEST KRNTMDMYRV TLSDSADLSQ PILCLSLSPA FDPRLSHTML DATA SEQUENCE GEVLNYYTHW AGSLKFTFLF CGSMMATGKI LVAYAPPGAQ PPTSRKEAML DATA SEQUENCE GTHVIWDLGL QSSCTMVVPW ISNVTYRQTT QDSFTEGGYI SMFYQTRIVV DATA SEQUENCE PLSTPKSMSM LGFVSACNDF SVRLLRDTTH ISQSA 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 L N 2.609 123.831 121.223 -0.002 0.000 2.477 2 L HA 0.538 4.878 4.340 0.000 0.000 0.272 2 L C -1.808 175.061 176.870 -0.002 0.000 1.157 2 L CA -1.239 53.600 54.840 -0.002 0.000 0.889 2 L CB 0.107 42.165 42.059 -0.002 0.000 1.158 2 L HN 0.165 nan 8.230 nan 0.000 0.473 3 P HA 0.234 nan 4.420 nan 0.000 0.267 3 P C -1.193 176.106 177.300 -0.002 0.000 1.209 3 P CA -0.150 62.949 63.100 -0.001 0.000 0.763 3 P CB 0.820 32.519 31.700 -0.001 0.000 0.816 4 V N 1.638 121.550 119.914 -0.002 0.000 3.001 4 V HA 0.710 4.830 4.120 0.000 0.000 0.314 4 V C -1.007 175.086 176.094 -0.003 0.000 1.099 4 V CA -1.138 61.160 62.300 -0.003 0.000 0.989 4 V CB 2.274 34.095 31.823 -0.005 0.000 1.040 4 V HN 0.392 nan 8.190 nan 0.000 0.434 5 L N 2.396 123.618 121.223 -0.002 0.000 2.439 5 L HA 0.582 4.922 4.340 0.000 0.000 0.270 5 L C -0.552 176.316 176.870 -0.002 0.000 0.972 5 L CA -0.404 54.435 54.840 -0.002 0.000 0.836 5 L CB 1.783 43.842 42.059 -0.001 0.000 1.255 5 L HN 0.840 nan 8.230 nan 0.000 0.404 6 N N 3.023 121.721 118.700 -0.003 0.000 2.497 6 N HA 0.191 4.931 4.740 0.000 0.000 0.271 6 N C -0.266 175.243 175.510 -0.001 0.000 1.142 6 N CA 0.032 53.080 53.050 -0.004 0.000 0.965 6 N CB 1.380 39.864 38.487 -0.005 0.000 1.077 6 N HN 0.654 nan 8.380 nan 0.000 0.462 7 T N -0.977 113.577 114.554 -0.000 0.000 2.912 7 T HA 0.429 4.779 4.350 0.000 0.000 0.280 7 T C -2.556 172.146 174.700 0.003 0.000 0.989 7 T CA -1.922 60.179 62.100 0.002 0.000 0.995 7 T CB 0.945 69.816 68.868 0.004 0.000 1.077 7 T HN 0.156 nan 8.240 nan 0.000 0.531 8 P HA 0.292 nan 4.420 nan 0.000 0.264 8 P C 1.122 178.427 177.300 0.009 0.000 1.179 8 P CA 1.290 64.394 63.100 0.006 0.000 0.763 8 P CB 0.000 31.704 31.700 0.006 0.000 0.806 9 G N 1.191 109.997 108.800 0.011 0.000 2.254 9 G HA2 -0.238 3.722 3.960 0.000 0.000 0.225 9 G HA3 -0.238 3.722 3.960 0.000 0.000 0.225 9 G C 0.404 175.312 174.900 0.014 0.000 1.003 9 G CA -0.044 45.066 45.100 0.016 0.000 0.622 9 G HN 0.612 nan 8.290 nan 0.000 0.507 10 S N 1.685 117.389 115.700 0.006 0.000 2.575 10 S HA 0.330 4.800 4.470 0.000 0.000 0.295 10 S C 1.202 175.805 174.600 0.005 0.000 1.267 10 S CA 0.814 59.014 58.200 -0.001 0.000 1.074 10 S CB 0.278 63.476 63.200 -0.004 0.000 0.829 10 S HN 0.701 nan 8.310 nan 0.000 0.497 11 N N 0.033 118.735 118.700 0.002 0.000 2.878 11 N HA -0.170 4.570 4.740 0.000 0.000 0.247 11 N C 0.131 175.663 175.510 0.037 0.000 1.021 11 N CA 1.265 54.322 53.050 0.011 0.000 0.873 11 N CB -1.085 37.406 38.487 0.007 0.000 1.128 11 N HN 0.931 nan 8.380 nan 0.000 0.571 12 Q N -0.177 119.652 119.800 0.048 0.000 2.318 12 Q HA 0.364 4.704 4.340 0.000 0.000 0.222 12 Q C -0.605 175.486 176.000 0.152 0.000 1.003 12 Q CA -0.392 55.457 55.803 0.076 0.000 0.936 12 Q CB 0.841 29.609 28.738 0.051 0.000 1.204 12 Q HN 0.240 nan 8.270 nan 0.000 0.524 13 Y N 1.575 121.881 120.300 0.009 0.000 2.332 13 Y HA 0.409 4.958 4.550 0.000 0.000 0.326 13 Y C -1.988 173.925 175.900 0.020 0.000 0.978 13 Y CA -2.066 56.044 58.100 0.017 0.000 1.205 13 Y CB 1.108 39.574 38.460 0.011 0.000 1.131 13 Y HN 0.682 nan 8.280 nan 0.000 0.462 14 L N 6.968 128.195 121.223 0.007 0.000 2.264 14 L HA 0.378 4.718 4.340 0.000 0.000 0.289 14 L C 1.119 177.833 176.870 -0.260 0.000 1.044 14 L CA 0.341 55.089 54.840 -0.153 0.000 0.807 14 L CB 1.101 43.152 42.059 -0.013 0.000 1.192 14 L HN 0.795 nan 8.230 nan 0.000 0.425 15 T N -0.757 113.522 114.554 -0.459 0.000 3.051 15 T HA -0.077 4.273 4.350 0.000 0.000 0.269 15 T C 1.057 175.726 174.700 -0.052 0.000 1.127 15 T CA 1.053 62.980 62.100 -0.288 0.000 1.107 15 T CB -0.512 68.189 68.868 -0.279 0.000 0.898 15 T HN 0.700 nan 8.240 nan 0.000 0.517 16 S N 1.318 116.987 115.700 -0.051 0.000 2.583 16 S HA 0.201 4.671 4.470 0.000 0.000 0.239 16 S C 0.244 174.840 174.600 -0.006 0.000 0.966 16 S CA -0.769 57.419 58.200 -0.020 0.000 0.973 16 S CB -0.384 62.795 63.200 -0.034 0.000 0.794 16 S HN 0.729 nan 8.310 nan 0.000 0.463 17 D N 1.826 122.246 120.400 0.032 0.000 2.414 17 D HA 0.192 4.832 4.640 0.000 0.000 0.251 17 D C -0.215 176.050 176.300 -0.059 0.000 1.252 17 D CA -0.515 53.491 54.000 0.010 0.000 0.999 17 D CB 0.135 41.024 40.800 0.148 0.000 1.093 17 D HN 0.154 nan 8.370 nan 0.000 0.515 18 N N -0.707 117.846 118.700 -0.246 0.000 2.685 18 N HA 0.205 4.945 4.740 0.000 0.000 0.252 18 N C -2.044 173.226 175.510 -0.399 0.000 1.261 18 N CA -0.320 52.598 53.050 -0.220 0.000 0.768 18 N CB 0.023 38.409 38.487 -0.169 0.000 1.304 18 N HN 0.455 nan 8.380 nan 0.000 0.536 19 H N -0.537 118.546 119.070 0.022 0.000 2.855 19 H HA 0.458 5.014 4.556 0.000 0.000 0.363 19 H C -0.410 174.921 175.328 0.005 0.000 1.185 19 H CA -0.729 55.327 56.048 0.014 0.000 1.174 19 H CB 1.515 31.287 29.762 0.016 0.000 1.857 19 H HN 0.251 nan 8.280 nan 0.000 0.565 20 Q N 0.562 120.454 119.800 0.153 0.000 2.260 20 Q HA 0.522 4.862 4.340 0.000 0.000 0.238 20 Q C -0.787 175.243 176.000 0.051 0.000 0.948 20 Q CA -0.624 55.222 55.803 0.072 0.000 0.895 20 Q CB 1.636 30.406 28.738 0.054 0.000 1.218 20 Q HN 0.687 nan 8.270 nan 0.000 0.470 21 S N -0.346 115.366 115.700 0.021 0.000 2.570 21 S HA 0.591 5.061 4.470 0.000 0.000 0.270 21 S C -2.702 171.894 174.600 -0.006 0.000 1.149 21 S CA -1.357 56.843 58.200 0.000 0.000 0.837 21 S CB 0.720 63.914 63.200 -0.010 0.000 1.124 21 S HN 0.527 nan 8.310 nan 0.000 0.465 22 P HA 0.245 nan 4.420 nan 0.000 0.268 22 P C -0.481 176.810 177.300 -0.015 0.000 1.205 22 P CA -0.233 62.860 63.100 -0.012 0.000 0.771 22 P CB 0.197 31.889 31.700 -0.014 0.000 0.858 23 C N 2.519 121.813 119.300 -0.011 0.000 2.482 23 C HA 0.461 4.921 4.460 0.000 0.000 0.378 23 C C 1.827 176.806 174.990 -0.018 0.000 1.284 23 C CA 0.192 59.200 59.018 -0.016 0.000 1.826 23 C CB -0.916 26.820 27.740 -0.007 0.000 2.473 23 C HN 0.748 nan 8.230 nan 0.000 0.562 24 A N 5.240 128.041 122.820 -0.032 0.000 2.067 24 A HA 0.213 4.533 4.320 0.000 0.000 0.217 24 A C 0.871 178.440 177.584 -0.024 0.000 1.156 24 A CA 0.944 52.963 52.037 -0.030 0.000 0.683 24 A CB -0.155 18.821 19.000 -0.041 0.000 0.808 24 A HN 0.854 nan 8.150 nan 0.000 0.455 25 I N 2.025 122.576 120.570 -0.033 0.000 2.621 25 I HA 0.211 4.381 4.170 0.000 0.000 0.276 25 I C -2.463 173.681 176.117 0.044 0.000 1.118 25 I CA -1.881 59.416 61.300 -0.005 0.000 1.159 25 I CB 1.320 39.271 38.000 -0.081 0.000 1.357 25 I HN 0.100 nan 8.210 nan 0.000 0.513 26 P HA 0.107 nan 4.420 nan 0.000 0.271 26 P C 0.026 177.381 177.300 0.092 0.000 1.218 26 P CA 0.274 63.409 63.100 0.058 0.000 0.780 26 P CB 0.860 32.581 31.700 0.035 0.000 0.901 27 E N -1.067 119.187 120.200 0.090 0.000 2.791 27 E HA -0.241 4.109 4.350 0.000 0.000 0.271 27 E C -0.213 176.452 176.600 0.108 0.000 1.044 27 E CA 0.561 57.009 56.400 0.079 0.000 0.814 27 E CB -2.245 27.482 29.700 0.044 0.000 1.400 27 E HN 0.556 nan 8.360 nan 0.000 0.423 28 F N 1.661 121.610 119.950 -0.002 0.000 2.529 28 F HA 0.141 4.668 4.527 0.000 0.000 0.365 28 F C 0.932 176.730 175.800 -0.002 0.000 1.102 28 F CA -0.137 57.862 58.000 -0.002 0.000 1.271 28 F CB 0.605 39.604 39.000 -0.003 0.000 1.120 28 F HN -0.207 nan 8.300 nan 0.000 0.579 29 D N 5.640 125.713 120.400 -0.546 0.000 2.483 29 D HA 0.175 4.815 4.640 0.000 0.000 0.220 29 D C -0.649 175.427 176.300 -0.374 0.000 1.173 29 D CA -0.119 53.665 54.000 -0.360 0.000 0.964 29 D CB 0.253 40.855 40.800 -0.329 0.000 1.046 29 D HN 0.283 nan 8.370 nan 0.000 0.517 30 V N 3.427 123.334 119.914 -0.011 0.000 2.673 30 V HA 0.011 4.131 4.120 0.000 0.000 0.303 30 V C 1.120 177.242 176.094 0.046 0.000 1.046 30 V CA 0.057 62.449 62.300 0.152 0.000 1.126 30 V CB 1.073 33.008 31.823 0.185 0.000 0.934 30 V HN 0.510 nan 8.190 nan 0.000 0.487 31 T N 7.764 122.360 114.554 0.070 0.000 2.853 31 T HA 0.189 4.539 4.350 0.000 0.000 0.298 31 T C -1.573 173.146 174.700 0.032 0.000 0.978 31 T CA -0.423 61.696 62.100 0.031 0.000 1.152 31 T CB 0.523 69.417 68.868 0.044 0.000 0.914 31 T HN 0.690 nan 8.240 nan 0.000 0.539 32 P HA 0.275 nan 4.420 nan 0.000 0.272 32 P C -2.371 174.938 177.300 0.014 0.000 1.230 32 P CA -1.198 61.910 63.100 0.014 0.000 0.788 32 P CB -0.185 31.518 31.700 0.005 0.000 0.949 33 P HA 0.327 nan 4.420 nan 0.000 0.274 33 P C -0.215 177.089 177.300 0.006 0.000 1.246 33 P CA -0.217 62.889 63.100 0.010 0.000 0.795 33 P CB 0.795 32.500 31.700 0.009 0.000 1.006 34 I N -3.207 117.366 120.570 0.004 0.000 3.108 34 I HA 0.479 4.649 4.170 0.000 0.000 0.312 34 I C -0.449 175.668 176.117 0.000 0.000 1.095 34 I CA -1.159 60.142 61.300 0.002 0.000 1.000 34 I CB 1.893 39.894 38.000 0.001 0.000 1.229 34 I HN 0.020 nan 8.210 nan 0.000 0.454 35 D N 3.441 123.840 120.400 -0.001 0.000 2.470 35 D HA 0.371 5.011 4.640 0.000 0.000 0.226 35 D C -0.237 176.061 176.300 -0.003 0.000 1.196 35 D CA -0.099 53.900 54.000 -0.003 0.000 0.979 35 D CB -0.026 40.772 40.800 -0.003 0.000 1.059 35 D HN 0.421 nan 8.370 nan 0.000 0.515 36 I N 4.036 124.604 120.570 -0.003 0.000 2.474 36 I HA 0.192 4.362 4.170 0.000 0.000 0.287 36 I C -1.504 174.609 176.117 -0.006 0.000 1.048 36 I CA -1.807 59.490 61.300 -0.004 0.000 1.383 36 I CB 0.676 38.674 38.000 -0.003 0.000 1.412 36 I HN 0.195 nan 8.210 nan 0.000 0.531 37 P HA 0.133 nan 4.420 nan 0.000 0.268 37 P C 0.564 177.857 177.300 -0.010 0.000 1.208 37 P CA 0.252 63.346 63.100 -0.009 0.000 0.777 37 P CB 0.532 32.226 31.700 -0.010 0.000 0.875 38 G N 0.142 108.934 108.800 -0.012 0.000 2.130 38 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 38 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 38 G C 0.070 174.962 174.900 -0.014 0.000 0.999 38 G CA -0.201 44.891 45.100 -0.014 0.000 0.686 38 G HN 0.676 nan 8.290 nan 0.000 0.515 39 E N -0.080 120.113 120.200 -0.013 0.000 2.392 39 E HA 0.446 4.796 4.350 0.000 0.000 0.264 39 E C 0.130 176.721 176.600 -0.014 0.000 1.024 39 E CA -0.319 56.074 56.400 -0.012 0.000 0.903 39 E CB 0.821 30.515 29.700 -0.010 0.000 0.963 39 E HN 0.156 nan 8.360 nan 0.000 0.432 40 V N 5.298 125.204 119.914 -0.015 0.000 2.555 40 V HA 0.203 4.323 4.120 0.000 0.000 0.302 40 V C 0.563 176.649 176.094 -0.014 0.000 1.038 40 V CA -0.672 61.618 62.300 -0.016 0.000 0.887 40 V CB 1.671 33.483 31.823 -0.018 0.000 0.991 40 V HN 0.705 nan 8.190 nan 0.000 0.434 41 K N 1.956 122.348 120.400 -0.014 0.000 2.370 41 K HA 0.294 4.614 4.320 0.000 0.000 0.194 41 K C 0.325 176.919 176.600 -0.010 0.000 1.070 41 K CA 0.247 56.528 56.287 -0.011 0.000 0.998 41 K CB 0.432 32.925 32.500 -0.011 0.000 0.911 41 K HN 0.590 nan 8.250 nan 0.000 0.533 42 N N 0.466 119.158 118.700 -0.012 0.000 2.324 42 N HA 0.143 4.883 4.740 0.000 0.000 0.285 42 N C 0.500 176.002 175.510 -0.012 0.000 1.076 42 N CA -0.119 52.925 53.050 -0.011 0.000 0.864 42 N CB 1.373 39.852 38.487 -0.014 0.000 1.632 42 N HN -0.299 nan 8.380 nan 0.000 0.478 43 M N 1.702 121.301 119.600 -0.003 0.000 2.279 43 M HA -0.030 4.450 4.480 0.000 0.000 0.264 43 M C 1.601 177.891 176.300 -0.016 0.000 1.062 43 M CA 1.047 56.349 55.300 0.003 0.000 1.099 43 M CB -0.559 32.071 32.600 0.050 0.000 1.394 43 M HN 0.571 nan 8.290 nan 0.000 0.426 44 M N -0.058 119.525 119.600 -0.029 0.000 2.460 44 M HA -0.113 4.367 4.480 0.000 0.000 0.263 44 M C 1.687 177.956 176.300 -0.053 0.000 1.071 44 M CA 1.098 56.375 55.300 -0.039 0.000 1.096 44 M CB -1.124 31.466 32.600 -0.016 0.000 1.408 44 M HN 0.345 nan 8.290 nan 0.000 0.463 45 E N 0.066 120.241 120.200 -0.042 0.000 2.153 45 E HA -0.143 4.207 4.350 0.000 0.000 0.194 45 E C 2.002 178.566 176.600 -0.059 0.000 0.988 45 E CA 0.873 57.245 56.400 -0.048 0.000 0.811 45 E CB -0.087 29.591 29.700 -0.036 0.000 0.746 45 E HN 0.487 nan 8.360 nan 0.000 0.466 46 L N 0.024 121.215 121.223 -0.054 0.000 2.179 46 L HA 0.017 4.357 4.340 0.000 0.000 0.208 46 L C 2.448 179.268 176.870 -0.085 0.000 1.096 46 L CA 0.631 55.438 54.840 -0.055 0.000 0.779 46 L CB -0.384 41.654 42.059 -0.034 0.000 0.922 46 L HN 0.093 nan 8.230 nan 0.000 0.443 47 A N -0.054 122.699 122.820 -0.113 0.000 2.168 47 A HA -0.110 4.210 4.320 0.000 0.000 0.215 47 A C 1.936 179.383 177.584 -0.229 0.000 1.152 47 A CA 0.879 52.801 52.037 -0.192 0.000 0.716 47 A CB -0.290 18.556 19.000 -0.256 0.000 0.794 47 A HN 0.442 nan 8.150 nan 0.000 0.465 48 E N -0.601 119.498 120.200 -0.168 0.000 2.489 48 E HA 0.151 4.501 4.350 0.000 0.000 0.193 48 E C -0.430 176.089 176.600 -0.135 0.000 1.057 48 E CA -0.151 56.155 56.400 -0.158 0.000 0.866 48 E CB 0.139 29.770 29.700 -0.115 0.000 0.916 48 E HN 0.620 nan 8.360 nan 0.000 0.500 49 I N 2.286 122.785 120.570 -0.118 0.000 2.371 49 I HA 0.049 4.219 4.170 0.000 0.000 0.290 49 I C 0.107 176.161 176.117 -0.104 0.000 1.028 49 I CA -0.672 60.568 61.300 -0.101 0.000 1.345 49 I CB 0.767 38.722 38.000 -0.075 0.000 1.407 49 I HN -0.211 nan 8.210 nan 0.000 0.501 50 D N 4.970 125.306 120.400 -0.106 0.000 2.487 50 D HA 0.106 4.746 4.640 0.000 0.000 0.243 50 D C 0.128 176.455 176.300 0.044 0.000 1.154 50 D CA 0.578 54.542 54.000 -0.059 0.000 0.876 50 D CB 0.770 41.497 40.800 -0.120 0.000 1.161 50 D HN 0.599 nan 8.370 nan 0.000 0.478 51 T N -0.414 114.186 114.554 0.077 0.000 2.907 51 T HA 0.508 4.858 4.350 0.000 0.000 0.292 51 T C 0.181 174.915 174.700 0.057 0.000 1.043 51 T CA -1.053 61.102 62.100 0.091 0.000 1.003 51 T CB 1.454 70.327 68.868 0.009 0.000 1.084 51 T HN 0.265 nan 8.240 nan 0.000 0.483 52 M N 2.554 122.099 119.600 -0.091 0.000 2.219 52 M HA 0.405 4.885 4.480 0.000 0.000 0.353 52 M C -0.768 175.454 176.300 -0.132 0.000 1.304 52 M CA -0.493 54.545 55.300 -0.437 0.000 1.115 52 M CB 0.095 32.343 32.600 -0.587 0.000 1.664 52 M HN 0.584 nan 8.290 nan 0.000 0.459 53 I N 8.001 128.502 120.570 -0.114 0.000 2.416 53 I HA 0.233 4.403 4.170 0.000 0.000 0.288 53 I C -1.786 174.438 176.117 0.178 0.000 1.051 53 I CA -1.911 59.425 61.300 0.060 0.000 1.375 53 I CB 0.718 38.754 38.000 0.059 0.000 1.407 53 I HN 0.512 nan 8.210 nan 0.000 0.516 54 P HA 0.115 nan 4.420 nan 0.000 0.249 54 P C 0.581 177.847 177.300 -0.058 0.000 1.737 54 P CA 0.037 63.046 63.100 -0.150 0.000 1.128 54 P CB 0.228 31.758 31.700 -0.283 0.000 1.942 55 L N 0.629 121.856 121.223 0.007 0.000 2.291 55 L HA 0.005 4.345 4.340 0.000 0.000 0.214 55 L C 1.242 178.112 176.870 0.001 0.000 1.120 55 L CA 0.893 55.756 54.840 0.038 0.000 0.799 55 L CB -0.328 41.787 42.059 0.093 0.000 0.925 55 L HN 0.222 nan 8.230 nan 0.000 0.446 56 N N 0.400 119.076 118.700 -0.039 0.000 2.800 56 N HA 0.226 4.966 4.740 0.000 0.000 0.240 56 N C -0.327 175.140 175.510 -0.072 0.000 1.096 56 N CA -0.063 52.961 53.050 -0.043 0.000 0.877 56 N CB 0.717 39.184 38.487 -0.033 0.000 1.138 56 N HN 0.090 nan 8.380 nan 0.000 0.509 57 L N 1.459 122.648 121.223 -0.057 0.000 2.984 57 L HA 0.294 4.634 4.340 0.000 0.000 0.246 57 L C 0.535 177.376 176.870 -0.048 0.000 1.268 57 L CA -0.275 54.525 54.840 -0.067 0.000 1.054 57 L CB 0.012 42.036 42.059 -0.059 0.000 1.393 57 L HN 0.196 nan 8.230 nan 0.000 0.532 58 E N 0.080 120.256 120.200 -0.040 0.000 2.408 58 E HA -0.013 4.337 4.350 0.000 0.000 0.259 58 E C 1.084 177.663 176.600 -0.035 0.000 1.110 58 E CA 0.015 56.397 56.400 -0.030 0.000 0.929 58 E CB 1.195 30.881 29.700 -0.023 0.000 0.971 58 E HN 0.035 nan 8.360 nan 0.000 0.438 59 S N 1.272 116.956 115.700 -0.027 0.000 2.425 59 S HA -0.261 4.209 4.470 0.000 0.000 0.256 59 S C 1.686 176.267 174.600 -0.031 0.000 1.101 59 S CA 2.652 60.836 58.200 -0.027 0.000 1.188 59 S CB -0.274 62.914 63.200 -0.019 0.000 1.085 59 S HN 0.699 nan 8.310 nan 0.000 0.439 60 T N -1.305 113.233 114.554 -0.027 0.000 3.100 60 T HA 0.236 4.586 4.350 0.000 0.000 0.253 60 T C 1.338 176.017 174.700 -0.034 0.000 1.118 60 T CA 0.104 62.188 62.100 -0.027 0.000 1.058 60 T CB 0.131 68.987 68.868 -0.019 0.000 0.953 60 T HN 0.264 nan 8.240 nan 0.000 0.515 61 K N 1.604 121.978 120.400 -0.043 0.000 2.287 61 K HA 0.171 4.491 4.320 0.000 0.000 0.199 61 K C 1.146 177.694 176.600 -0.086 0.000 1.061 61 K CA 0.098 56.351 56.287 -0.057 0.000 0.976 61 K CB 0.082 32.549 32.500 -0.056 0.000 0.898 61 K HN 0.564 nan 8.250 nan 0.000 0.492 62 R N 2.667 123.115 120.500 -0.087 0.000 2.623 62 R HA 0.066 4.406 4.340 0.000 0.000 0.271 62 R C -0.296 175.937 176.300 -0.112 0.000 1.043 62 R CA 0.111 56.143 56.100 -0.115 0.000 1.083 62 R CB -0.262 29.980 30.300 -0.096 0.000 0.974 62 R HN 0.075 nan 8.270 nan 0.000 0.436 63 N N -0.298 118.316 118.700 -0.143 0.000 2.754 63 N HA -0.175 4.565 4.740 0.000 0.000 0.248 63 N C -0.831 174.629 175.510 -0.082 0.000 1.093 63 N CA 1.776 54.756 53.050 -0.116 0.000 0.699 63 N CB -1.346 37.085 38.487 -0.093 0.000 1.016 63 N HN 0.974 nan 8.380 nan 0.000 0.552 64 T N -4.911 109.588 114.554 -0.091 0.000 2.812 64 T HA 0.537 4.887 4.350 0.000 0.000 0.294 64 T C 1.363 176.043 174.700 -0.034 0.000 1.159 64 T CA -0.899 61.174 62.100 -0.045 0.000 1.008 64 T CB 1.324 70.171 68.868 -0.035 0.000 1.289 64 T HN -0.191 nan 8.240 nan 0.000 0.514 65 M N 0.819 120.439 119.600 0.033 0.000 2.358 65 M HA -0.035 4.445 4.480 0.000 0.000 0.264 65 M C 0.992 177.342 176.300 0.084 0.000 1.064 65 M CA 1.180 56.550 55.300 0.116 0.000 1.093 65 M CB -1.226 31.435 32.600 0.101 0.000 1.401 65 M HN 0.659 nan 8.290 nan 0.000 0.440 66 D N 0.504 120.909 120.400 0.008 0.000 2.348 66 D HA -0.068 4.572 4.640 0.000 0.000 0.216 66 D C 1.916 178.179 176.300 -0.061 0.000 0.970 66 D CA 0.607 54.605 54.000 -0.005 0.000 0.889 66 D CB -0.142 40.651 40.800 -0.013 0.000 0.912 66 D HN 0.536 nan 8.370 nan 0.000 0.524 67 M N -1.639 117.853 119.600 -0.181 0.000 2.460 67 M HA -0.095 4.385 4.480 0.000 0.000 0.263 67 M C 0.957 177.071 176.300 -0.310 0.000 1.071 67 M CA 1.211 56.341 55.300 -0.284 0.000 1.096 67 M CB -0.350 31.995 32.600 -0.425 0.000 1.408 67 M HN -0.138 nan 8.290 nan 0.000 0.463 68 Y N 1.227 121.510 120.300 -0.028 0.000 2.466 68 Y HA 0.345 4.895 4.550 0.000 0.000 0.272 68 Y C 0.316 176.200 175.900 -0.026 0.000 1.169 68 Y CA -0.128 57.945 58.100 -0.044 0.000 1.285 68 Y CB 0.178 38.601 38.460 -0.062 0.000 1.078 68 Y HN 0.212 nan 8.280 nan 0.000 0.523 69 R N 0.199 120.758 120.500 0.098 0.000 2.387 69 R HA 0.580 4.920 4.340 0.000 0.000 0.314 69 R C -1.291 175.043 176.300 0.058 0.000 0.958 69 R CA -0.635 55.512 56.100 0.079 0.000 0.846 69 R CB 2.090 32.426 30.300 0.061 0.000 1.147 69 R HN -0.198 nan 8.270 nan 0.000 0.447 70 V N 2.710 122.668 119.914 0.073 0.000 2.398 70 V HA 0.256 4.376 4.120 0.000 0.000 0.286 70 V C 0.118 176.249 176.094 0.061 0.000 1.026 70 V CA -0.644 61.691 62.300 0.058 0.000 0.868 70 V CB 1.940 33.802 31.823 0.066 0.000 0.982 70 V HN 0.757 nan 8.190 nan 0.000 0.443 71 T N 7.044 121.628 114.554 0.050 0.000 2.780 71 T HA 0.554 4.904 4.350 0.000 0.000 0.294 71 T C -0.164 174.592 174.700 0.093 0.000 0.949 71 T CA -0.044 62.091 62.100 0.059 0.000 1.074 71 T CB 0.273 69.167 68.868 0.044 0.000 0.910 71 T HN 0.332 nan 8.240 nan 0.000 0.501 72 L N 2.948 124.247 121.223 0.127 0.000 2.331 72 L HA 0.792 5.132 4.340 0.000 0.000 0.275 72 L C 0.374 177.348 176.870 0.173 0.000 1.022 72 L CA -0.754 54.217 54.840 0.217 0.000 0.812 72 L CB 1.832 44.062 42.059 0.284 0.000 1.257 72 L HN 0.755 nan 8.230 nan 0.000 0.435 73 S N -1.301 114.493 115.700 0.158 0.000 2.596 73 S HA 0.239 4.709 4.470 0.000 0.000 0.270 73 S C -0.243 174.337 174.600 -0.033 0.000 1.155 73 S CA -0.639 57.596 58.200 0.060 0.000 0.827 73 S CB 1.701 64.922 63.200 0.035 0.000 1.130 73 S HN 0.724 nan 8.310 nan 0.000 0.467 74 D N 0.844 121.221 120.400 -0.039 0.000 2.363 74 D HA 0.008 4.648 4.640 0.000 0.000 0.226 74 D C 1.193 177.423 176.300 -0.115 0.000 1.020 74 D CA 0.926 54.870 54.000 -0.092 0.000 0.892 74 D CB -0.357 40.414 40.800 -0.049 0.000 0.900 74 D HN 0.519 nan 8.370 nan 0.000 0.531 75 S N -1.341 114.306 115.700 -0.089 0.000 2.593 75 S HA 0.574 5.044 4.470 0.000 0.000 0.236 75 S C 0.854 175.404 174.600 -0.083 0.000 0.991 75 S CA -0.410 57.743 58.200 -0.078 0.000 0.963 75 S CB 0.087 63.262 63.200 -0.042 0.000 0.865 75 S HN 0.422 nan 8.310 nan 0.000 0.488 76 A N 1.966 124.712 122.820 -0.123 0.000 2.466 76 A HA 0.303 4.623 4.320 0.000 0.000 0.238 76 A C 0.318 177.858 177.584 -0.074 0.000 1.074 76 A CA -0.148 51.847 52.037 -0.071 0.000 0.774 76 A CB -0.084 18.891 19.000 -0.041 0.000 1.015 76 A HN 0.361 nan 8.150 nan 0.000 0.498 77 D N 1.647 122.050 120.400 0.005 0.000 2.346 77 D HA 0.118 4.758 4.640 0.000 0.000 0.260 77 D C 0.945 177.283 176.300 0.063 0.000 1.252 77 D CA 0.108 54.120 54.000 0.020 0.000 0.895 77 D CB 0.252 41.075 40.800 0.038 0.000 1.097 77 D HN 0.428 nan 8.370 nan 0.000 0.489 78 L N 2.972 124.212 121.223 0.028 0.000 2.456 78 L HA -0.123 4.217 4.340 0.000 0.000 0.224 78 L C 2.218 179.196 176.870 0.179 0.000 1.148 78 L CA 0.743 55.642 54.840 0.099 0.000 0.825 78 L CB -0.386 41.681 42.059 0.012 0.000 0.937 78 L HN 0.382 nan 8.230 nan 0.000 0.450 79 S N -2.279 113.499 115.700 0.130 0.000 2.501 79 S HA 0.033 4.503 4.470 0.000 0.000 0.220 79 S C 1.013 175.744 174.600 0.218 0.000 0.997 79 S CA -0.197 58.087 58.200 0.140 0.000 0.919 79 S CB 0.084 63.329 63.200 0.074 0.000 0.778 79 S HN 0.245 nan 8.310 nan 0.000 0.523 80 Q N 2.663 122.580 119.800 0.195 0.000 2.230 80 Q HA 0.481 4.821 4.340 0.000 0.000 0.248 80 Q C -2.593 173.457 176.000 0.085 0.000 0.915 80 Q CA -2.567 53.328 55.803 0.155 0.000 0.900 80 Q CB 0.629 29.416 28.738 0.082 0.000 1.229 80 Q HN 0.266 nan 8.270 nan 0.000 0.439 81 P HA 0.075 nan 4.420 nan 0.000 0.269 81 P C 0.384 177.452 177.300 -0.386 0.000 1.209 81 P CA 0.176 62.869 63.100 -0.679 0.000 0.776 81 P CB 0.830 32.146 31.700 -0.641 0.000 0.876 82 I N 1.018 121.309 120.570 -0.464 0.000 2.400 82 I HA -0.082 4.088 4.170 0.000 0.000 0.248 82 I C 0.914 176.892 176.117 -0.232 0.000 1.109 82 I CA 1.196 62.317 61.300 -0.299 0.000 1.425 82 I CB -0.244 37.516 38.000 -0.401 0.000 1.094 82 I HN 0.327 nan 8.210 nan 0.000 0.425 83 L N -2.775 118.282 121.223 -0.276 0.000 2.568 83 L HA 0.675 5.015 4.340 0.000 0.000 0.257 83 L C -1.351 175.415 176.870 -0.173 0.000 1.024 83 L CA -0.853 53.886 54.840 -0.168 0.000 0.854 83 L CB 1.809 43.803 42.059 -0.109 0.000 1.460 83 L HN -0.275 nan 8.230 nan 0.000 0.409 84 C N 1.453 120.703 119.300 -0.084 0.000 2.783 84 C HA 0.912 5.372 4.460 0.000 0.000 0.312 84 C C -0.788 174.218 174.990 0.027 0.000 1.182 84 C CA -0.613 58.384 59.018 -0.035 0.000 1.432 84 C CB 1.488 29.214 27.740 -0.024 0.000 1.933 84 C HN 1.044 nan 8.230 nan 0.000 0.473 85 L N 1.763 123.033 121.223 0.078 0.000 2.591 85 L HA 0.571 4.911 4.340 0.000 0.000 0.257 85 L C -0.758 176.213 176.870 0.168 0.000 0.935 85 L CA 0.197 55.099 54.840 0.103 0.000 0.873 85 L CB 2.126 44.219 42.059 0.057 0.000 1.397 85 L HN 0.713 nan 8.230 nan 0.000 0.414 86 S N 2.966 118.779 115.700 0.190 0.000 2.586 86 S HA 0.426 4.896 4.470 0.000 0.000 0.274 86 S C -0.241 174.453 174.600 0.157 0.000 1.281 86 S CA -0.444 57.868 58.200 0.186 0.000 1.035 86 S CB 1.476 64.799 63.200 0.205 0.000 0.962 86 S HN 0.512 nan 8.310 nan 0.000 0.512 87 L N 3.806 125.109 121.223 0.133 0.000 2.391 87 L HA 0.277 4.617 4.340 0.000 0.000 0.249 87 L C -0.404 176.609 176.870 0.238 0.000 1.308 87 L CA 0.485 55.446 54.840 0.202 0.000 1.209 87 L CB -0.766 41.445 42.059 0.255 0.000 1.401 87 L HN 0.486 nan 8.230 nan 0.000 0.416 88 S N 4.537 120.365 115.700 0.214 0.000 2.252 88 S HA 0.342 4.812 4.470 0.000 0.000 0.187 88 S C -1.740 172.941 174.600 0.136 0.000 1.587 88 S CA -0.652 57.696 58.200 0.246 0.000 1.215 88 S CB 0.896 64.281 63.200 0.309 0.000 1.085 88 S HN 0.421 nan 8.310 nan 0.000 0.466 89 P HA -0.004 nan 4.420 nan 0.000 0.226 89 P C 0.786 178.027 177.300 -0.099 0.000 1.153 89 P CA 0.615 63.622 63.100 -0.154 0.000 0.777 89 P CB 0.222 31.673 31.700 -0.415 0.000 0.794 90 A N -2.849 119.959 122.820 -0.020 0.000 2.390 90 A HA 0.281 4.601 4.320 0.000 0.000 0.232 90 A C 1.427 179.089 177.584 0.130 0.000 1.233 90 A CA -0.152 51.903 52.037 0.030 0.000 0.907 90 A CB -0.676 18.366 19.000 0.071 0.000 0.967 90 A HN 0.153 nan 8.150 nan 0.000 0.512 91 F N -0.286 119.683 119.950 0.030 0.000 2.658 91 F HA 0.243 4.770 4.527 0.000 0.000 0.293 91 F C 0.394 176.229 175.800 0.058 0.000 0.986 91 F CA -0.162 57.873 58.000 0.059 0.000 1.182 91 F CB 0.437 39.492 39.000 0.093 0.000 0.965 91 F HN 0.132 nan 8.300 nan 0.000 0.659 92 D N 3.410 123.909 120.400 0.166 0.000 2.458 92 D HA 0.005 4.645 4.640 0.000 0.000 0.243 92 D C -1.722 174.563 176.300 -0.025 0.000 1.146 92 D CA -1.156 52.904 54.000 0.100 0.000 0.877 92 D CB 1.541 42.438 40.800 0.162 0.000 1.176 92 D HN 0.100 nan 8.370 nan 0.000 0.461 93 P HA -0.087 nan 4.420 nan 0.000 0.225 93 P C 0.945 178.266 177.300 0.035 0.000 1.148 93 P CA 0.792 63.868 63.100 -0.039 0.000 0.779 93 P CB 0.340 32.009 31.700 -0.051 0.000 0.780 94 R N -0.726 119.801 120.500 0.044 0.000 2.161 94 R HA 0.162 4.502 4.340 0.000 0.000 0.213 94 R C 2.350 178.699 176.300 0.082 0.000 1.055 94 R CA 0.728 56.865 56.100 0.063 0.000 0.996 94 R CB -0.379 29.966 30.300 0.074 0.000 0.901 94 R HN 0.235 nan 8.270 nan 0.000 0.456 95 L N -0.162 121.104 121.223 0.072 0.000 2.470 95 L HA 0.079 4.419 4.340 0.000 0.000 0.219 95 L C 2.086 178.957 176.870 0.000 0.000 1.071 95 L CA 0.353 55.224 54.840 0.051 0.000 0.850 95 L CB -0.006 42.093 42.059 0.068 0.000 1.040 95 L HN 0.185 nan 8.230 nan 0.000 0.475 96 S N -1.440 114.237 115.700 -0.039 0.000 2.442 96 S HA -0.155 4.315 4.470 0.000 0.000 0.236 96 S C 1.503 175.981 174.600 -0.204 0.000 1.007 96 S CA 0.805 58.926 58.200 -0.132 0.000 0.965 96 S CB -0.425 62.649 63.200 -0.210 0.000 0.773 96 S HN 0.465 nan 8.310 nan 0.000 0.504 97 H N 1.865 120.990 119.070 0.091 0.000 2.594 97 H HA 0.247 4.803 4.556 0.000 0.000 0.279 97 H C 0.801 176.169 175.328 0.068 0.000 1.042 97 H CA 0.657 56.768 56.048 0.104 0.000 1.177 97 H CB 0.010 29.807 29.762 0.058 0.000 1.524 97 H HN 0.626 nan 8.280 nan 0.000 0.537 98 T N -2.052 112.562 114.554 0.101 0.000 2.766 98 T HA 0.022 4.372 4.350 0.000 0.000 0.295 98 T C 1.640 176.352 174.700 0.020 0.000 1.024 98 T CA -0.509 61.622 62.100 0.051 0.000 1.018 98 T CB 1.386 70.248 68.868 -0.011 0.000 1.002 98 T HN -0.024 nan 8.240 nan 0.000 0.532 99 M N 0.729 120.328 119.600 -0.003 0.000 2.117 99 M HA 0.044 4.524 4.480 0.000 0.000 0.262 99 M C 1.849 178.119 176.300 -0.051 0.000 1.065 99 M CA 1.334 56.627 55.300 -0.012 0.000 1.114 99 M CB -1.389 31.196 32.600 -0.024 0.000 1.361 99 M HN 0.737 nan 8.290 nan 0.000 0.408 100 L N -0.142 121.013 121.223 -0.113 0.000 2.013 100 L HA -0.048 4.292 4.340 0.000 0.000 0.212 100 L C 2.183 178.974 176.870 -0.132 0.000 1.073 100 L CA 2.432 57.163 54.840 -0.181 0.000 0.753 100 L CB -1.423 40.461 42.059 -0.291 0.000 0.890 100 L HN 0.402 nan 8.230 nan 0.000 0.432 101 G N -1.551 107.185 108.800 -0.106 0.000 2.422 101 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 101 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 101 G C 1.439 176.278 174.900 -0.102 0.000 1.140 101 G CA 0.530 45.572 45.100 -0.097 0.000 0.775 101 G HN 0.422 nan 8.290 nan 0.000 0.545 102 E N 0.344 120.511 120.200 -0.054 0.000 2.107 102 E HA -0.038 4.312 4.350 0.000 0.000 0.191 102 E C 2.845 179.478 176.600 0.056 0.000 0.982 102 E CA 0.486 56.857 56.400 -0.048 0.000 0.809 102 E CB -0.303 29.431 29.700 0.057 0.000 0.756 102 E HN 0.317 nan 8.360 nan 0.000 0.459 103 V N 1.764 121.739 119.914 0.101 0.000 2.358 103 V HA -0.199 3.921 4.120 0.000 0.000 0.246 103 V C 2.455 178.716 176.094 0.277 0.000 1.047 103 V CA 1.167 63.595 62.300 0.213 0.000 1.035 103 V CB -0.464 31.426 31.823 0.111 0.000 0.658 103 V HN 0.229 nan 8.190 nan 0.000 0.452 104 L N 0.143 121.457 121.223 0.151 0.000 2.275 104 L HA -0.105 4.235 4.340 0.000 0.000 0.215 104 L C 1.991 178.954 176.870 0.155 0.000 1.119 104 L CA 1.121 56.084 54.840 0.205 0.000 0.790 104 L CB -0.741 41.382 42.059 0.106 0.000 0.919 104 L HN 0.421 nan 8.230 nan 0.000 0.443 105 N N -0.641 118.043 118.700 -0.026 0.000 2.521 105 N HA -0.093 4.647 4.740 0.000 0.000 0.188 105 N C 0.861 176.194 175.510 -0.296 0.000 1.146 105 N CA 0.693 53.620 53.050 -0.205 0.000 0.893 105 N CB 0.218 38.384 38.487 -0.535 0.000 0.975 105 N HN 0.380 nan 8.380 nan 0.000 0.451 106 Y N -1.041 119.221 120.300 -0.064 0.000 2.485 106 Y HA 0.205 4.755 4.550 0.000 0.000 0.260 106 Y C -0.345 175.292 175.900 -0.439 0.000 1.173 106 Y CA -0.093 57.872 58.100 -0.226 0.000 1.252 106 Y CB 0.195 38.490 38.460 -0.274 0.000 1.123 106 Y HN -0.080 nan 8.280 nan 0.000 0.524 107 Y N -1.873 118.488 120.300 0.102 0.000 2.576 107 Y HA 0.267 4.817 4.550 0.000 0.000 0.346 107 Y C 1.221 177.147 175.900 0.043 0.000 1.018 107 Y CA -1.051 57.090 58.100 0.068 0.000 1.050 107 Y CB 1.739 40.265 38.460 0.111 0.000 1.280 107 Y HN -0.238 nan 8.280 nan 0.000 0.474 108 T N -1.125 113.480 114.554 0.086 0.000 3.035 108 T HA 0.093 4.443 4.350 0.000 0.000 0.259 108 T C -0.181 174.619 174.700 0.168 0.000 1.078 108 T CA 0.767 62.866 62.100 -0.003 0.000 1.132 108 T CB -0.178 68.522 68.868 -0.281 0.000 0.900 108 T HN 0.523 nan 8.240 nan 0.000 0.480 109 H N -0.204 118.994 119.070 0.214 0.000 2.690 109 H HA 0.523 5.079 4.556 0.000 0.000 0.368 109 H C -1.024 174.536 175.328 0.386 0.000 1.150 109 H CA -1.498 54.677 56.048 0.212 0.000 1.174 109 H CB 1.864 31.613 29.762 -0.022 0.000 1.684 109 H HN 0.314 nan 8.280 nan 0.000 0.538 110 W N 0.895 122.421 121.300 0.377 0.000 3.031 110 W HA 0.823 5.483 4.660 0.000 0.000 0.337 110 W C -2.028 174.350 176.519 -0.235 0.000 1.187 110 W CA -1.309 56.106 57.345 0.116 0.000 1.166 110 W CB 1.360 30.890 29.460 0.116 0.000 1.437 110 W HN 0.744 nan 8.180 nan 0.000 0.551 111 A N 1.630 123.997 122.820 -0.755 0.000 2.566 111 A HA 0.884 5.204 4.320 0.000 0.000 0.297 111 A C -0.322 176.287 177.584 -1.625 0.000 1.059 111 A CA 0.032 51.069 52.037 -1.666 0.000 0.691 111 A CB 1.079 18.878 19.000 -2.001 0.000 1.282 111 A HN 2.231 nan 8.150 nan 0.000 0.401 112 G N -0.212 107.685 108.800 -1.506 0.000 2.359 112 G HA2 0.517 4.477 3.960 0.000 0.000 0.303 112 G HA3 0.517 4.477 3.960 0.000 0.000 0.303 112 G C -0.571 174.418 174.900 0.148 0.000 1.293 112 G CA -0.127 44.582 45.100 -0.652 0.000 0.964 112 G HN 1.418 nan 8.290 nan 0.000 0.531 113 S N -0.772 115.091 115.700 0.272 0.000 2.617 113 S HA 0.846 5.316 4.470 0.000 0.000 0.283 113 S C 0.017 174.810 174.600 0.321 0.000 1.189 113 S CA -0.519 57.869 58.200 0.314 0.000 1.036 113 S CB 1.263 64.577 63.200 0.190 0.000 1.014 113 S HN 0.623 nan 8.310 nan 0.000 0.522 114 L N 1.873 123.210 121.223 0.190 0.000 2.333 114 L HA 0.637 4.977 4.340 0.000 0.000 0.263 114 L C -0.653 176.189 176.870 -0.046 0.000 1.014 114 L CA -0.884 53.962 54.840 0.011 0.000 0.820 114 L CB 1.992 44.044 42.059 -0.011 0.000 1.352 114 L HN 0.616 nan 8.230 nan 0.000 0.421 115 K N 0.971 121.255 120.400 -0.192 0.000 2.443 115 K HA 0.598 4.918 4.320 0.000 0.000 0.252 115 K C -1.700 174.708 176.600 -0.320 0.000 0.933 115 K CA -0.595 55.618 56.287 -0.123 0.000 0.792 115 K CB 2.158 34.604 32.500 -0.089 0.000 1.185 115 K HN 0.149 nan 8.250 nan 0.000 0.425 116 F N 1.271 121.148 119.950 -0.122 0.000 2.404 116 F HA 0.303 4.830 4.527 0.000 0.000 0.354 116 F C 0.036 175.595 175.800 -0.402 0.000 1.122 116 F CA -0.289 57.548 58.000 -0.270 0.000 1.080 116 F CB 2.279 41.175 39.000 -0.174 0.000 1.131 116 F HN 0.442 nan 8.300 nan 0.000 0.471 117 T N 4.612 118.946 114.554 -0.366 0.000 2.797 117 T HA 0.549 4.899 4.350 0.000 0.000 0.279 117 T C -0.904 173.542 174.700 -0.422 0.000 0.991 117 T CA -0.436 61.483 62.100 -0.301 0.000 0.979 117 T CB 0.508 69.273 68.868 -0.172 0.000 0.943 117 T HN 0.120 nan 8.240 nan 0.000 0.444 118 F N 2.499 122.411 119.950 -0.064 0.000 2.469 118 F HA 0.650 5.177 4.527 0.000 0.000 0.332 118 F C -0.196 175.642 175.800 0.063 0.000 1.103 118 F CA -1.257 56.755 58.000 0.019 0.000 0.979 118 F CB 1.400 40.360 39.000 -0.067 0.000 1.137 118 F HN 0.274 nan 8.300 nan 0.000 0.463 119 L N 4.372 125.889 121.223 0.490 0.000 2.313 119 L HA 0.537 4.877 4.340 0.000 0.000 0.283 119 L C -1.379 175.859 176.870 0.613 0.000 1.013 119 L CA -0.586 54.548 54.840 0.490 0.000 0.816 119 L CB 0.828 43.141 42.059 0.423 0.000 1.236 119 L HN 0.463 nan 8.230 nan 0.000 0.419 120 F N 5.410 125.656 119.950 0.494 0.000 2.424 120 F HA 0.335 4.862 4.527 0.000 0.000 0.356 120 F C 0.318 176.238 175.800 0.199 0.000 1.110 120 F CA -0.449 57.739 58.000 0.313 0.000 1.161 120 F CB 0.734 39.858 39.000 0.207 0.000 1.115 120 F HN 0.546 nan 8.300 nan 0.000 0.507 121 C N 5.828 124.893 119.300 -0.391 0.000 2.548 121 C HA 0.449 4.909 4.460 0.000 0.000 0.297 121 C C 1.259 175.950 174.990 -0.499 0.000 1.422 121 C CA -0.468 58.370 59.018 -0.300 0.000 1.785 121 C CB -1.456 26.218 27.740 -0.109 0.000 2.593 121 C HN 1.009 nan 8.230 nan 0.000 0.545 122 G N 1.256 109.404 108.800 -1.085 0.000 2.535 122 G HA2 0.450 4.410 3.960 0.000 0.000 0.282 122 G HA3 0.450 4.410 3.960 0.000 0.000 0.282 122 G C 0.302 175.084 174.900 -0.196 0.000 1.350 122 G CA 0.082 44.783 45.100 -0.665 0.000 1.039 122 G HN 0.551 nan 8.290 nan 0.000 0.509 123 S N -0.766 114.918 115.700 -0.026 0.000 2.634 123 S HA 0.169 4.639 4.470 0.000 0.000 0.261 123 S C 1.524 176.187 174.600 0.104 0.000 1.271 123 S CA -0.418 57.802 58.200 0.032 0.000 0.985 123 S CB 1.086 64.306 63.200 0.033 0.000 0.968 123 S HN 0.512 nan 8.310 nan 0.000 0.568 124 M N 0.114 119.765 119.600 0.086 0.000 2.374 124 M HA -0.002 4.478 4.480 0.000 0.000 0.264 124 M C 1.053 177.408 176.300 0.092 0.000 1.067 124 M CA 1.532 56.891 55.300 0.099 0.000 1.103 124 M CB -0.863 31.779 32.600 0.069 0.000 1.402 124 M HN 0.658 nan 8.290 nan 0.000 0.444 125 M N 0.100 119.746 119.600 0.076 0.000 2.619 125 M HA 0.129 4.609 4.480 0.000 0.000 0.251 125 M C 0.715 177.058 176.300 0.071 0.000 1.106 125 M CA 0.206 55.542 55.300 0.060 0.000 1.086 125 M CB -1.241 31.385 32.600 0.043 0.000 1.465 125 M HN 0.158 nan 8.290 nan 0.000 0.506 126 A N 1.285 124.181 122.820 0.125 0.000 2.363 126 A HA 0.487 4.807 4.320 0.000 0.000 0.270 126 A C 0.642 178.256 177.584 0.049 0.000 1.121 126 A CA -0.264 51.857 52.037 0.141 0.000 0.800 126 A CB 0.193 19.388 19.000 0.325 0.000 1.052 126 A HN 0.442 nan 8.150 nan 0.000 0.493 127 T N -0.765 113.764 114.554 -0.042 0.000 2.910 127 T HA 0.916 5.266 4.350 0.000 0.000 0.287 127 T C -0.054 174.517 174.700 -0.216 0.000 1.050 127 T CA -0.254 61.763 62.100 -0.139 0.000 1.011 127 T CB 1.908 70.728 68.868 -0.080 0.000 1.195 127 T HN 2.181 nan 8.240 nan 0.000 0.540 128 G N 0.203 108.842 108.800 -0.269 0.000 2.355 128 G HA2 0.505 4.465 3.960 0.000 0.000 0.296 128 G HA3 0.505 4.465 3.960 0.000 0.000 0.296 128 G C -2.212 172.529 174.900 -0.266 0.000 1.507 128 G CA -1.073 43.880 45.100 -0.246 0.000 0.823 128 G HN 0.771 nan 8.290 nan 0.000 0.569 129 K N 0.031 120.341 120.400 -0.150 0.000 2.427 129 K HA 0.709 5.029 4.320 0.000 0.000 0.252 129 K C -0.953 175.612 176.600 -0.059 0.000 0.931 129 K CA -0.658 55.559 56.287 -0.117 0.000 0.793 129 K CB 2.762 35.245 32.500 -0.027 0.000 1.211 129 K HN 0.393 nan 8.250 nan 0.000 0.426 130 I N 3.046 123.583 120.570 -0.054 0.000 2.608 130 I HA 0.347 4.517 4.170 0.000 0.000 0.295 130 I C -1.042 175.148 176.117 0.123 0.000 1.049 130 I CA -1.057 60.241 61.300 -0.004 0.000 1.063 130 I CB 1.989 39.931 38.000 -0.097 0.000 1.248 130 I HN 0.403 nan 8.210 nan 0.000 0.424 131 L N 7.384 128.675 121.223 0.113 0.000 2.272 131 L HA 0.628 4.968 4.340 0.000 0.000 0.289 131 L C -0.935 176.023 176.870 0.147 0.000 1.032 131 L CA -0.443 54.493 54.840 0.160 0.000 0.810 131 L CB 1.402 43.538 42.059 0.128 0.000 1.205 131 L HN 0.444 nan 8.230 nan 0.000 0.422 132 V N 5.775 125.788 119.914 0.165 0.000 2.495 132 V HA 0.930 5.050 4.120 0.000 0.000 0.298 132 V C -0.322 175.884 176.094 0.187 0.000 1.031 132 V CA 0.147 62.510 62.300 0.105 0.000 0.871 132 V CB 1.464 33.312 31.823 0.042 0.000 0.988 132 V HN 0.936 nan 8.190 nan 0.000 0.432 133 A N 5.649 128.576 122.820 0.178 0.000 2.469 133 A HA 0.866 5.187 4.320 0.000 0.000 0.299 133 A C -1.879 175.854 177.584 0.248 0.000 1.098 133 A CA -0.636 51.538 52.037 0.229 0.000 0.737 133 A CB 1.846 20.960 19.000 0.189 0.000 1.312 133 A HN 1.386 nan 8.150 nan 0.000 0.414 134 Y N 0.858 121.232 120.300 0.125 0.000 2.346 134 Y HA 0.625 5.175 4.550 0.000 0.000 0.332 134 Y C -0.371 175.596 175.900 0.111 0.000 0.985 134 Y CA -1.130 57.031 58.100 0.102 0.000 1.112 134 Y CB 1.498 40.018 38.460 0.100 0.000 1.170 134 Y HN 0.951 nan 8.280 nan 0.000 0.447 135 A N 8.690 131.291 122.820 -0.364 0.000 2.256 135 A HA 0.672 4.992 4.320 0.000 0.000 0.317 135 A C -2.856 174.332 177.584 -0.660 0.000 1.318 135 A CA -1.977 49.852 52.037 -0.347 0.000 0.894 135 A CB 0.132 19.144 19.000 0.021 0.000 1.165 135 A HN 0.607 nan 8.150 nan 0.000 0.525 136 P HA 0.092 nan 4.420 nan 0.000 0.267 136 P C -2.174 174.984 177.300 -0.236 0.000 1.201 136 P CA -0.408 62.410 63.100 -0.469 0.000 0.775 136 P CB 0.058 31.588 31.700 -0.284 0.000 0.854 137 P HA 0.089 nan 4.420 nan 0.000 0.274 137 P C 0.634 177.922 177.300 -0.020 0.000 1.260 137 P CA 0.320 63.360 63.100 -0.100 0.000 0.793 137 P CB 0.301 31.912 31.700 -0.147 0.000 1.048 138 G N -1.970 106.862 108.800 0.053 0.000 2.184 138 G HA2 0.054 4.014 3.960 0.000 0.000 0.206 138 G HA3 0.054 4.014 3.960 0.000 0.000 0.206 138 G C 0.112 175.033 174.900 0.035 0.000 0.995 138 G CA 0.195 45.309 45.100 0.023 0.000 0.651 138 G HN 0.891 nan 8.290 nan 0.000 0.511 139 A N -0.572 122.287 122.820 0.063 0.000 2.437 139 A HA 0.852 5.172 4.320 0.000 0.000 0.288 139 A C 0.212 177.800 177.584 0.006 0.000 1.201 139 A CA 0.395 52.446 52.037 0.022 0.000 0.795 139 A CB 0.809 19.811 19.000 0.004 0.000 1.359 139 A HN 0.768 nan 8.150 nan 0.000 0.435 140 Q N 0.430 120.206 119.800 -0.040 0.000 2.300 140 Q HA 0.221 4.561 4.340 0.000 0.000 0.280 140 Q C -2.136 173.752 176.000 -0.187 0.000 1.033 140 Q CA -1.226 54.520 55.803 -0.096 0.000 0.903 140 Q CB 0.054 28.750 28.738 -0.071 0.000 1.195 140 Q HN 0.328 nan 8.270 nan 0.000 0.386 141 P HA 0.072 nan 4.420 nan 0.000 0.264 141 P C -2.477 174.675 177.300 -0.248 0.000 1.193 141 P CA -0.738 61.982 63.100 -0.634 0.000 0.763 141 P CB 0.090 31.277 31.700 -0.856 0.000 0.810 142 P HA -0.021 nan 4.420 nan 0.000 0.263 142 P C 0.735 178.084 177.300 0.082 0.000 1.195 142 P CA 0.459 63.563 63.100 0.006 0.000 0.762 142 P CB 0.212 31.963 31.700 0.084 0.000 0.799 143 T N -1.608 112.983 114.554 0.062 0.000 3.001 143 T HA 0.196 4.546 4.350 0.000 0.000 0.251 143 T C 0.565 175.372 174.700 0.178 0.000 1.040 143 T CA -0.023 62.151 62.100 0.123 0.000 0.985 143 T CB -0.033 68.858 68.868 0.039 0.000 1.011 143 T HN 0.437 nan 8.240 nan 0.000 0.509 144 S N -0.185 115.492 115.700 -0.040 0.000 2.627 144 S HA 0.579 5.049 4.470 0.000 0.000 0.283 144 S C 0.569 174.582 174.600 -0.978 0.000 1.127 144 S CA -1.140 56.873 58.200 -0.311 0.000 0.863 144 S CB 2.661 65.750 63.200 -0.186 0.000 1.121 144 S HN 0.114 nan 8.310 nan 0.000 0.479 145 R N 0.766 120.513 120.500 -1.255 0.000 2.096 145 R HA -0.030 4.310 4.340 0.000 0.000 0.235 145 R C 2.058 178.018 176.300 -0.566 0.000 1.127 145 R CA 1.481 56.883 56.100 -1.163 0.000 0.968 145 R CB -0.319 29.611 30.300 -0.615 0.000 0.861 145 R HN 0.773 nan 8.270 nan 0.000 0.440 146 K N 0.378 120.551 120.400 -0.378 0.000 2.103 146 K HA -0.191 4.129 4.320 0.000 0.000 0.207 146 K C 1.612 178.088 176.600 -0.207 0.000 1.048 146 K CA 1.932 58.080 56.287 -0.232 0.000 0.930 146 K CB 0.091 32.493 32.500 -0.164 0.000 0.716 146 K HN 0.338 nan 8.250 nan 0.000 0.444 147 E N -0.566 119.502 120.200 -0.221 0.000 2.122 147 E HA -0.074 4.276 4.350 0.000 0.000 0.190 147 E C 1.914 178.426 176.600 -0.148 0.000 0.977 147 E CA 0.644 56.954 56.400 -0.151 0.000 0.820 147 E CB 0.026 29.657 29.700 -0.115 0.000 0.770 147 E HN 0.324 nan 8.360 nan 0.000 0.462 148 A N 1.837 124.530 122.820 -0.211 0.000 1.933 148 A HA -0.202 4.118 4.320 0.000 0.000 0.218 148 A C 2.253 179.735 177.584 -0.169 0.000 1.175 148 A CA 1.752 53.719 52.037 -0.116 0.000 0.628 148 A CB -0.592 18.370 19.000 -0.062 0.000 0.814 148 A HN 0.315 nan 8.150 nan 0.000 0.444 149 M N -0.959 118.460 119.600 -0.302 0.000 2.630 149 M HA 0.198 4.678 4.480 0.000 0.000 0.254 149 M C 1.088 177.252 176.300 -0.228 0.000 1.092 149 M CA 1.398 56.394 55.300 -0.507 0.000 1.087 149 M CB -0.728 31.595 32.600 -0.462 0.000 1.453 149 M HN 0.172 nan 8.290 nan 0.000 0.509 150 L N 0.084 121.249 121.223 -0.097 0.000 2.492 150 L HA 0.296 4.636 4.340 0.000 0.000 0.223 150 L C 1.536 178.430 176.870 0.040 0.000 1.132 150 L CA 0.004 54.837 54.840 -0.011 0.000 0.850 150 L CB -0.755 41.284 42.059 -0.033 0.000 0.966 150 L HN 0.566 nan 8.230 nan 0.000 0.454 151 G N -0.886 107.948 108.800 0.057 0.000 2.702 151 G HA2 0.270 4.230 3.960 0.000 0.000 0.254 151 G HA3 0.270 4.230 3.960 0.000 0.000 0.254 151 G C -0.499 174.521 174.900 0.201 0.000 1.380 151 G CA -0.297 44.845 45.100 0.071 0.000 1.042 151 G HN -0.127 nan 8.290 nan 0.000 0.557 152 T N 1.266 115.921 114.554 0.168 0.000 2.888 152 T HA 0.433 4.783 4.350 0.000 0.000 0.301 152 T C -0.187 174.690 174.700 0.294 0.000 1.001 152 T CA 0.390 62.616 62.100 0.211 0.000 1.147 152 T CB -0.046 68.989 68.868 0.278 0.000 0.931 152 T HN 0.687 nan 8.240 nan 0.000 0.541 153 H N -0.368 118.772 119.070 0.117 0.000 3.014 153 H HA 0.641 5.197 4.556 0.000 0.000 0.337 153 H C -1.944 173.450 175.328 0.111 0.000 1.320 153 H CA -0.986 55.133 56.048 0.119 0.000 1.128 153 H CB 0.612 30.433 29.762 0.099 0.000 1.862 153 H HN 0.339 nan 8.280 nan 0.000 0.536 154 V N 2.195 122.235 119.914 0.210 0.000 2.588 154 V HA 0.336 4.456 4.120 0.000 0.000 0.304 154 V C 0.144 176.376 176.094 0.230 0.000 1.042 154 V CA -0.692 61.697 62.300 0.147 0.000 0.877 154 V CB 1.914 33.817 31.823 0.133 0.000 0.996 154 V HN 0.602 nan 8.190 nan 0.000 0.425 155 I N 4.152 124.847 120.570 0.209 0.000 2.307 155 I HA 0.260 4.430 4.170 0.000 0.000 0.289 155 I C -0.796 175.474 176.117 0.254 0.000 1.021 155 I CA -0.219 61.216 61.300 0.224 0.000 1.224 155 I CB 0.896 39.006 38.000 0.184 0.000 1.376 155 I HN 0.673 nan 8.210 nan 0.000 0.470 156 W N 8.105 129.439 121.300 0.057 0.000 2.335 156 W HA 0.267 4.927 4.660 0.000 0.000 0.306 156 W C -0.441 176.084 176.519 0.012 0.000 1.216 156 W CA -0.840 56.530 57.345 0.042 0.000 1.237 156 W CB 0.613 30.102 29.460 0.047 0.000 1.243 156 W HN 0.374 nan 8.180 nan 0.000 0.493 157 D N 5.699 126.253 120.400 0.257 0.000 2.280 157 D HA 0.263 4.903 4.640 0.000 0.000 0.236 157 D C -0.193 176.061 176.300 -0.076 0.000 1.082 157 D CA -0.260 53.749 54.000 0.014 0.000 0.834 157 D CB 0.816 41.649 40.800 0.056 0.000 1.100 157 D HN 0.341 nan 8.370 nan 0.000 0.486 158 L N 3.159 124.153 121.223 -0.382 0.000 2.456 158 L HA 0.589 4.929 4.340 0.000 0.000 0.272 158 L C 1.324 178.123 176.870 -0.118 0.000 1.189 158 L CA 0.001 54.607 54.840 -0.391 0.000 0.846 158 L CB 0.700 42.303 42.059 -0.760 0.000 1.111 158 L HN 0.590 nan 8.230 nan 0.000 0.475 159 G N 1.200 110.009 108.800 0.015 0.000 2.393 159 G HA2 0.192 4.152 3.960 0.000 0.000 0.264 159 G HA3 0.192 4.152 3.960 0.000 0.000 0.264 159 G C 0.162 175.123 174.900 0.102 0.000 1.221 159 G CA -0.802 44.329 45.100 0.051 0.000 0.912 159 G HN 0.427 nan 8.290 nan 0.000 0.483 160 L N 0.417 121.692 121.223 0.087 0.000 2.083 160 L HA 0.026 4.366 4.340 0.000 0.000 0.209 160 L C 0.980 177.914 176.870 0.108 0.000 1.083 160 L CA 0.855 55.749 54.840 0.090 0.000 0.752 160 L CB -0.379 41.720 42.059 0.065 0.000 0.899 160 L HN 0.272 nan 8.230 nan 0.000 0.433 161 Q N 0.765 120.634 119.800 0.115 0.000 2.307 161 Q HA 0.041 4.381 4.340 0.000 0.000 0.261 161 Q C 1.308 177.428 176.000 0.200 0.000 1.051 161 Q CA 0.372 56.248 55.803 0.122 0.000 0.911 161 Q CB 1.151 29.949 28.738 0.101 0.000 1.227 161 Q HN 0.298 nan 8.270 nan 0.000 0.418 162 S N 0.841 116.662 115.700 0.201 0.000 2.453 162 S HA 0.013 4.483 4.470 0.000 0.000 0.231 162 S C 0.606 175.458 174.600 0.419 0.000 1.005 162 S CA 0.173 58.555 58.200 0.305 0.000 0.949 162 S CB 0.357 63.699 63.200 0.236 0.000 0.774 162 S HN 0.362 nan 8.310 nan 0.000 0.510 163 S N -0.421 115.417 115.700 0.231 0.000 2.599 163 S HA 0.708 5.178 4.470 0.000 0.000 0.294 163 S C -0.982 173.482 174.600 -0.227 0.000 1.094 163 S CA -0.820 57.410 58.200 0.050 0.000 0.931 163 S CB 1.702 64.900 63.200 -0.004 0.000 1.093 163 S HN 0.474 nan 8.310 nan 0.000 0.488 164 C N 1.873 120.804 119.300 -0.615 0.000 2.609 164 C HA 0.768 5.228 4.460 0.000 0.000 0.313 164 C C -0.523 174.272 174.990 -0.325 0.000 1.175 164 C CA -0.129 58.520 59.018 -0.615 0.000 1.434 164 C CB 0.797 27.782 27.740 -1.257 0.000 2.005 164 C HN 0.910 nan 8.230 nan 0.000 0.471 165 T N 6.237 120.697 114.554 -0.156 0.000 2.779 165 T HA 0.440 4.790 4.350 0.000 0.000 0.280 165 T C -0.425 174.286 174.700 0.019 0.000 0.987 165 T CA -0.169 61.891 62.100 -0.067 0.000 0.966 165 T CB 1.215 70.042 68.868 -0.068 0.000 0.933 165 T HN 0.784 nan 8.240 nan 0.000 0.442 166 M N 4.166 123.832 119.600 0.110 0.000 2.268 166 M HA 0.556 5.036 4.480 0.000 0.000 0.344 166 M C -1.377 175.015 176.300 0.154 0.000 1.106 166 M CA -0.729 54.665 55.300 0.156 0.000 1.010 166 M CB 0.889 33.634 32.600 0.242 0.000 1.649 166 M HN 0.305 nan 8.290 nan 0.000 0.443 167 V N 5.509 125.491 119.914 0.113 0.000 2.439 167 V HA 0.304 4.424 4.120 0.000 0.000 0.282 167 V C -0.297 175.857 176.094 0.099 0.000 1.039 167 V CA -0.756 61.601 62.300 0.096 0.000 0.913 167 V CB 1.483 33.345 31.823 0.064 0.000 0.983 167 V HN 0.656 nan 8.190 nan 0.000 0.460 168 V N 8.182 128.135 119.914 0.064 0.000 2.339 168 V HA 0.249 4.369 4.120 0.000 0.000 0.261 168 V C -2.123 173.952 176.094 -0.032 0.000 1.058 168 V CA -1.658 60.556 62.300 -0.143 0.000 0.897 168 V CB 0.956 32.632 31.823 -0.245 0.000 1.052 168 V HN 0.778 nan 8.190 nan 0.000 0.480 169 P HA -0.056 nan 4.420 nan 0.000 0.269 169 P C -0.034 177.391 177.300 0.209 0.000 1.209 169 P CA -0.368 62.820 63.100 0.146 0.000 0.776 169 P CB 0.515 32.303 31.700 0.148 0.000 0.876 170 W N 5.609 126.932 121.300 0.039 0.000 2.591 170 W HA 0.198 4.858 4.660 0.000 0.000 0.330 170 W C -1.405 175.125 176.519 0.018 0.000 1.435 170 W CA 0.106 57.458 57.345 0.012 0.000 1.350 170 W CB -0.080 29.349 29.460 -0.052 0.000 1.434 170 W HN 0.274 nan 8.180 nan 0.000 0.553 171 I N 6.783 127.141 120.570 -0.354 0.000 2.476 171 I HA 0.133 4.303 4.170 0.000 0.000 0.281 171 I C -0.224 175.499 176.117 -0.658 0.000 1.040 171 I CA -0.183 60.897 61.300 -0.366 0.000 1.094 171 I CB 1.640 39.604 38.000 -0.061 0.000 1.219 171 I HN 0.196 nan 8.210 nan 0.000 0.450 172 S N 3.745 118.921 115.700 -0.874 0.000 2.556 172 S HA 0.367 4.837 4.470 0.000 0.000 0.271 172 S C 0.336 174.640 174.600 -0.494 0.000 1.135 172 S CA -0.725 56.965 58.200 -0.850 0.000 0.858 172 S CB 1.384 63.656 63.200 -1.547 0.000 1.114 172 S HN 0.689 nan 8.310 nan 0.000 0.468 173 N N 2.076 120.553 118.700 -0.372 0.000 2.182 173 N HA -0.039 4.701 4.740 0.000 0.000 0.186 173 N C 1.000 176.403 175.510 -0.178 0.000 1.036 173 N CA 1.726 54.627 53.050 -0.248 0.000 0.850 173 N CB -1.738 36.593 38.487 -0.260 0.000 1.010 173 N HN 0.569 nan 8.380 nan 0.000 0.432 174 V N -0.689 119.119 119.914 -0.178 0.000 3.051 174 V HA 0.224 4.344 4.120 0.000 0.000 0.306 174 V C 1.762 177.875 176.094 0.032 0.000 1.083 174 V CA 0.224 62.493 62.300 -0.053 0.000 1.104 174 V CB 0.369 32.176 31.823 -0.027 0.000 1.027 174 V HN 0.525 nan 8.190 nan 0.000 0.483 175 T N -1.579 113.031 114.554 0.093 0.000 3.067 175 T HA 0.154 4.504 4.350 0.000 0.000 0.261 175 T C 0.165 174.889 174.700 0.040 0.000 1.110 175 T CA 0.794 62.972 62.100 0.130 0.000 1.113 175 T CB -0.418 68.513 68.868 0.105 0.000 0.917 175 T HN 0.676 nan 8.240 nan 0.000 0.499 176 Y N 0.389 120.678 120.300 -0.018 0.000 2.470 176 Y HA 0.587 5.137 4.550 0.000 0.000 0.341 176 Y C 0.191 175.976 175.900 -0.191 0.000 1.021 176 Y CA -1.399 56.608 58.100 -0.155 0.000 1.025 176 Y CB 1.819 40.158 38.460 -0.201 0.000 1.266 176 Y HN -0.110 nan 8.280 nan 0.000 0.448 177 R N 1.558 121.936 120.500 -0.202 0.000 2.596 177 R HA 0.421 4.761 4.340 0.000 0.000 0.267 177 R C -0.704 175.565 176.300 -0.053 0.000 1.026 177 R CA -0.955 54.989 56.100 -0.260 0.000 1.087 177 R CB 1.019 30.967 30.300 -0.587 0.000 1.132 177 R HN 0.645 nan 8.270 nan 0.000 0.531 178 Q N -0.021 119.854 119.800 0.126 0.000 2.299 178 Q HA 0.069 4.409 4.340 0.000 0.000 0.246 178 Q C 0.894 177.159 176.000 0.443 0.000 0.935 178 Q CA -0.033 55.947 55.803 0.295 0.000 0.887 178 Q CB 1.439 30.309 28.738 0.219 0.000 1.223 178 Q HN 0.741 nan 8.270 nan 0.000 0.439 179 T N -2.959 111.867 114.554 0.453 0.000 2.985 179 T HA -0.050 4.300 4.350 0.000 0.000 0.266 179 T C 1.036 175.918 174.700 0.304 0.000 1.076 179 T CA 0.636 62.997 62.100 0.435 0.000 1.135 179 T CB -0.248 68.824 68.868 0.340 0.000 0.890 179 T HN 0.692 nan 8.240 nan 0.000 0.480 180 T N 0.843 115.520 114.554 0.205 0.000 2.726 180 T HA 0.333 4.683 4.350 0.000 0.000 0.294 180 T C -0.049 174.571 174.700 -0.134 0.000 1.013 180 T CA -0.822 61.319 62.100 0.068 0.000 0.996 180 T CB 0.475 69.343 68.868 0.000 0.000 1.016 180 T HN 0.204 nan 8.240 nan 0.000 0.529 181 Q N 0.936 120.342 119.800 -0.658 0.000 2.288 181 Q HA 0.324 4.664 4.340 0.000 0.000 0.258 181 Q C -1.028 174.831 176.000 -0.236 0.000 0.957 181 Q CA 0.193 55.662 55.803 -0.557 0.000 0.919 181 Q CB 0.394 28.495 28.738 -1.061 0.000 1.185 181 Q HN 0.722 nan 8.270 nan 0.000 0.408 182 D N 1.776 122.134 120.400 -0.070 0.000 2.990 182 D HA 0.192 4.832 4.640 0.000 0.000 0.227 182 D C -0.301 176.026 176.300 0.044 0.000 1.249 182 D CA -0.290 53.714 54.000 0.006 0.000 0.891 182 D CB 2.017 42.856 40.800 0.065 0.000 1.647 182 D HN 0.541 nan 8.370 nan 0.000 0.530 183 S N 2.040 117.776 115.700 0.059 0.000 2.423 183 S HA -0.109 4.361 4.470 0.000 0.000 0.231 183 S C 1.592 176.235 174.600 0.071 0.000 1.014 183 S CA 0.370 58.606 58.200 0.061 0.000 0.965 183 S CB -0.160 63.081 63.200 0.068 0.000 0.785 183 S HN 0.553 nan 8.310 nan 0.000 0.495 184 F N 2.862 122.801 119.950 -0.017 0.000 2.216 184 F HA -0.104 4.423 4.527 0.000 0.000 0.300 184 F C 2.022 177.799 175.800 -0.038 0.000 1.085 184 F CA 1.537 59.522 58.000 -0.025 0.000 1.326 184 F CB -0.149 38.837 39.000 -0.023 0.000 1.027 184 F HN 0.229 nan 8.300 nan 0.000 0.497 185 T N -1.706 112.853 114.554 0.009 0.000 3.331 185 T HA 0.189 4.539 4.350 0.000 0.000 0.282 185 T C 0.056 174.733 174.700 -0.038 0.000 1.010 185 T CA -0.646 61.414 62.100 -0.067 0.000 0.928 185 T CB -0.850 68.039 68.868 0.035 0.000 1.154 185 T HN 0.431 nan 8.240 nan 0.000 0.516 186 E N 0.233 120.406 120.200 -0.046 0.000 2.404 186 E HA 0.417 4.767 4.350 0.000 0.000 0.261 186 E C 0.916 177.497 176.600 -0.032 0.000 1.074 186 E CA -0.417 55.977 56.400 -0.011 0.000 0.917 186 E CB 0.609 30.293 29.700 -0.027 0.000 0.965 186 E HN 0.233 nan 8.360 nan 0.000 0.433 187 G N 1.437 110.258 108.800 0.036 0.000 3.044 187 G HA2 0.471 4.431 3.960 0.000 0.000 0.223 187 G HA3 0.471 4.431 3.960 0.000 0.000 0.223 187 G C 0.638 175.561 174.900 0.040 0.000 1.123 187 G CA 0.219 45.378 45.100 0.098 0.000 0.765 187 G HN 1.012 nan 8.290 nan 0.000 0.546 188 G N -0.868 107.769 108.800 -0.272 0.000 2.409 188 G HA2 0.084 4.044 3.960 0.000 0.000 0.421 188 G HA3 0.084 4.044 3.960 0.000 0.000 0.421 188 G C -1.311 173.146 174.900 -0.739 0.000 1.259 188 G CA -0.866 43.893 45.100 -0.568 0.000 1.011 188 G HN 0.417 nan 8.290 nan 0.000 0.497 189 Y N -0.989 119.388 120.300 0.128 0.000 2.442 189 Y HA 0.751 5.301 4.550 0.000 0.000 0.344 189 Y C 0.478 176.469 175.900 0.152 0.000 0.976 189 Y CA -0.911 57.260 58.100 0.117 0.000 1.040 189 Y CB 1.930 40.419 38.460 0.049 0.000 1.228 189 Y HN 0.591 nan 8.280 nan 0.000 0.451 190 I N 3.101 123.812 120.570 0.235 0.000 2.404 190 I HA 0.608 4.778 4.170 0.000 0.000 0.293 190 I C -0.388 175.771 176.117 0.069 0.000 0.992 190 I CA -0.225 61.143 61.300 0.113 0.000 1.149 190 I CB 1.587 39.522 38.000 -0.108 0.000 1.315 190 I HN 0.731 nan 8.210 nan 0.000 0.446 191 S N 6.555 122.290 115.700 0.057 0.000 2.627 191 S HA 0.825 5.295 4.470 0.000 0.000 0.283 191 S C -0.785 173.755 174.600 -0.100 0.000 1.127 191 S CA -0.882 57.300 58.200 -0.030 0.000 0.863 191 S CB 2.315 65.583 63.200 0.114 0.000 1.121 191 S HN 0.638 nan 8.310 nan 0.000 0.479 192 M N 1.807 121.191 119.600 -0.360 0.000 2.378 192 M HA 0.706 5.186 4.480 0.000 0.000 0.289 192 M C -2.417 173.511 176.300 -0.621 0.000 1.136 192 M CA -0.517 54.590 55.300 -0.322 0.000 0.917 192 M CB 1.476 33.856 32.600 -0.367 0.000 1.669 192 M HN 0.824 nan 8.290 nan 0.000 0.461 193 F N 1.695 121.546 119.950 -0.166 0.000 2.613 193 F HA 0.520 5.047 4.527 0.000 0.000 0.314 193 F C -1.133 174.549 175.800 -0.197 0.000 1.075 193 F CA -0.581 57.328 58.000 -0.153 0.000 0.945 193 F CB 1.511 40.476 39.000 -0.059 0.000 1.310 193 F HN 0.383 nan 8.300 nan 0.000 0.467 194 Y N 1.159 121.546 120.300 0.145 0.000 2.425 194 Y HA 0.163 4.713 4.550 0.000 0.000 0.331 194 Y C 1.268 177.207 175.900 0.064 0.000 1.157 194 Y CA 0.194 58.328 58.100 0.057 0.000 1.372 194 Y CB 0.932 39.407 38.460 0.026 0.000 1.253 194 Y HN 0.580 nan 8.280 nan 0.000 0.536 195 Q N 1.352 121.255 119.800 0.171 0.000 2.259 195 Q HA -0.002 4.338 4.340 0.000 0.000 0.201 195 Q C 1.105 177.154 176.000 0.081 0.000 0.938 195 Q CA 1.691 57.555 55.803 0.103 0.000 0.872 195 Q CB 0.298 29.082 28.738 0.077 0.000 0.971 195 Q HN 0.913 nan 8.270 nan 0.000 0.494 196 T N -2.326 112.274 114.554 0.076 0.000 2.638 196 T HA 0.493 4.843 4.350 0.000 0.000 0.169 196 T C -0.162 174.545 174.700 0.011 0.000 0.790 196 T CA -0.139 61.977 62.100 0.028 0.000 1.151 196 T CB 0.324 69.191 68.868 -0.002 0.000 2.581 196 T HN 0.332 nan 8.240 nan 0.000 0.391 197 R N -0.684 119.792 120.500 -0.039 0.000 2.741 197 R HA 0.582 4.922 4.340 0.000 0.000 0.276 197 R C -1.604 174.629 176.300 -0.112 0.000 1.028 197 R CA -1.083 54.919 56.100 -0.163 0.000 0.865 197 R CB 0.398 30.561 30.300 -0.228 0.000 1.268 197 R HN 0.282 nan 8.270 nan 0.000 0.475 198 I N 2.031 122.518 120.570 -0.138 0.000 2.556 198 I HA 0.189 4.359 4.170 0.000 0.000 0.284 198 I C -0.024 176.057 176.117 -0.060 0.000 1.114 198 I CA -0.333 60.933 61.300 -0.055 0.000 1.418 198 I CB 1.040 39.059 38.000 0.031 0.000 1.394 198 I HN 0.377 nan 8.210 nan 0.000 0.552 199 V N 7.180 127.069 119.914 -0.042 0.000 2.604 199 V HA 0.603 4.723 4.120 0.000 0.000 0.305 199 V C -0.074 176.018 176.094 -0.003 0.000 1.043 199 V CA -0.703 61.579 62.300 -0.030 0.000 0.888 199 V CB 2.354 34.157 31.823 -0.034 0.000 0.995 199 V HN 0.573 nan 8.190 nan 0.000 0.429 200 V N 2.733 122.650 119.914 0.005 0.000 2.962 200 V HA 0.812 4.932 4.120 0.000 0.000 0.313 200 V C -2.319 173.781 176.094 0.010 0.000 1.099 200 V CA -1.653 60.659 62.300 0.020 0.000 0.971 200 V CB 1.711 33.553 31.823 0.031 0.000 1.028 200 V HN 0.734 nan 8.190 nan 0.000 0.430 201 P HA 0.436 nan 4.420 nan 0.000 0.297 201 P C -0.229 177.075 177.300 0.007 0.000 1.303 201 P CA -0.647 62.457 63.100 0.008 0.000 0.753 201 P CB 0.805 32.511 31.700 0.010 0.000 1.281 202 L N -1.110 120.116 121.223 0.005 0.000 2.476 202 L HA 0.076 4.416 4.340 0.000 0.000 0.255 202 L C 1.035 177.909 176.870 0.007 0.000 1.218 202 L CA -0.130 54.713 54.840 0.004 0.000 0.819 202 L CB -0.215 41.846 42.059 0.003 0.000 1.119 202 L HN 0.507 nan 8.230 nan 0.000 0.485 203 S N -0.852 114.851 115.700 0.006 0.000 3.561 203 S HA -0.159 4.311 4.470 0.000 0.000 0.318 203 S C -0.034 174.571 174.600 0.009 0.000 1.181 203 S CA 0.999 59.203 58.200 0.006 0.000 0.916 203 S CB -1.497 61.707 63.200 0.006 0.000 0.966 203 S HN 0.839 nan 8.310 nan 0.000 0.550 204 T N 2.016 116.576 114.554 0.010 0.000 2.876 204 T HA 0.552 4.902 4.350 0.000 0.000 0.289 204 T C -2.741 171.966 174.700 0.013 0.000 1.014 204 T CA -1.419 60.690 62.100 0.014 0.000 0.986 204 T CB 1.738 70.619 68.868 0.022 0.000 1.021 204 T HN -0.158 nan 8.240 nan 0.000 0.458 205 P HA 0.210 nan 4.420 nan 0.000 0.265 205 P C 0.174 177.484 177.300 0.016 0.000 1.193 205 P CA -0.177 62.928 63.100 0.008 0.000 0.765 205 P CB 0.583 32.282 31.700 -0.001 0.000 0.823 206 K N 0.177 120.586 120.400 0.014 0.000 2.393 206 K HA 0.170 4.490 4.320 0.000 0.000 0.193 206 K C 0.232 176.847 176.600 0.026 0.000 1.026 206 K CA 0.294 56.592 56.287 0.018 0.000 1.064 206 K CB 0.353 32.857 32.500 0.007 0.000 0.833 206 K HN 0.325 nan 8.250 nan 0.000 0.521 207 S N 0.966 116.679 115.700 0.022 0.000 2.568 207 S HA 0.665 5.135 4.470 0.000 0.000 0.293 207 S C -0.703 173.901 174.600 0.006 0.000 1.089 207 S CA -0.951 57.265 58.200 0.026 0.000 0.945 207 S CB 1.812 65.022 63.200 0.018 0.000 1.077 207 S HN 0.135 nan 8.310 nan 0.000 0.485 208 M N -0.279 119.321 119.600 0.000 0.000 2.790 208 M HA 0.567 5.047 4.480 0.000 0.000 0.272 208 M C -1.539 174.730 176.300 -0.052 0.000 1.168 208 M CA -0.612 54.645 55.300 -0.073 0.000 0.829 208 M CB 0.981 33.463 32.600 -0.197 0.000 1.675 208 M HN 0.394 nan 8.290 nan 0.000 0.505 209 S N 1.601 117.254 115.700 -0.078 0.000 2.617 209 S HA 0.806 5.276 4.470 0.000 0.000 0.283 209 S C -0.490 174.112 174.600 0.002 0.000 1.189 209 S CA -0.804 57.389 58.200 -0.012 0.000 1.036 209 S CB 1.453 64.657 63.200 0.007 0.000 1.014 209 S HN 0.713 nan 8.310 nan 0.000 0.522 210 M N 3.313 122.980 119.600 0.112 0.000 2.393 210 M HA 0.557 5.037 4.480 0.000 0.000 0.316 210 M C -2.032 174.398 176.300 0.218 0.000 1.087 210 M CA -0.645 54.796 55.300 0.235 0.000 0.937 210 M CB 0.786 33.569 32.600 0.305 0.000 1.668 210 M HN 0.542 nan 8.290 nan 0.000 0.438 211 L N 3.163 124.536 121.223 0.250 0.000 2.330 211 L HA 0.899 5.239 4.340 0.000 0.000 0.271 211 L C 0.151 177.090 176.870 0.115 0.000 1.013 211 L CA -0.961 53.948 54.840 0.114 0.000 0.816 211 L CB 2.048 44.132 42.059 0.043 0.000 1.287 211 L HN 0.868 nan 8.230 nan 0.000 0.435 212 G N 0.814 109.539 108.800 -0.125 0.000 2.524 212 G HA2 0.763 4.723 3.960 0.000 0.000 0.310 212 G HA3 0.763 4.723 3.960 0.000 0.000 0.310 212 G C -1.639 172.916 174.900 -0.575 0.000 1.279 212 G CA -0.274 44.713 45.100 -0.187 0.000 0.974 212 G HN 0.263 nan 8.290 nan 0.000 0.484 213 F N -0.119 119.662 119.950 -0.282 0.000 2.588 213 F HA 0.705 5.232 4.527 0.000 0.000 0.314 213 F C -0.103 175.485 175.800 -0.354 0.000 1.069 213 F CA -0.989 56.869 58.000 -0.237 0.000 0.931 213 F CB 2.717 41.588 39.000 -0.214 0.000 1.260 213 F HN 0.424 nan 8.300 nan 0.000 0.465 214 V N 1.955 121.746 119.914 -0.204 0.000 2.841 214 V HA 0.896 5.016 4.120 0.000 0.000 0.310 214 V C -1.240 174.646 176.094 -0.346 0.000 1.090 214 V CA -0.261 61.750 62.300 -0.481 0.000 0.930 214 V CB 2.106 33.541 31.823 -0.647 0.000 1.014 214 V HN 0.923 nan 8.190 nan 0.000 0.425 215 S N 4.361 119.825 115.700 -0.393 0.000 2.596 215 S HA 0.903 5.373 4.470 0.000 0.000 0.270 215 S C -0.464 173.912 174.600 -0.374 0.000 1.155 215 S CA -0.288 57.715 58.200 -0.328 0.000 0.827 215 S CB 1.432 64.493 63.200 -0.232 0.000 1.130 215 S HN 1.800 nan 8.310 nan 0.000 0.467 216 A N 0.258 122.826 122.820 -0.420 0.000 2.340 216 A HA 0.644 4.964 4.320 0.000 0.000 0.268 216 A C 0.403 177.869 177.584 -0.196 0.000 1.100 216 A CA -0.524 51.231 52.037 -0.469 0.000 0.803 216 A CB -0.326 18.213 19.000 -0.769 0.000 1.043 216 A HN 0.980 nan 8.150 nan 0.000 0.488 217 C N 0.219 119.491 119.300 -0.046 0.000 2.480 217 C HA 0.195 4.655 4.460 0.000 0.000 0.344 217 C C 2.203 177.208 174.990 0.026 0.000 1.380 217 C CA 0.157 59.175 59.018 0.000 0.000 2.386 217 C CB 0.215 27.985 27.740 0.049 0.000 2.210 217 C HN 1.049 nan 8.230 nan 0.000 0.640 218 N N 0.252 118.959 118.700 0.011 0.000 2.571 218 N HA -0.111 4.629 4.740 0.000 0.000 0.189 218 N C 0.147 175.666 175.510 0.015 0.000 1.154 218 N CA 0.809 53.864 53.050 0.008 0.000 0.907 218 N CB -0.227 38.256 38.487 -0.007 0.000 0.977 218 N HN 0.788 nan 8.380 nan 0.000 0.449 219 D N -0.709 119.706 120.400 0.025 0.000 2.388 219 D HA 0.014 4.654 4.640 0.000 0.000 0.221 219 D C -0.562 175.702 176.300 -0.059 0.000 1.133 219 D CA -0.621 53.360 54.000 -0.032 0.000 0.831 219 D CB -0.541 40.225 40.800 -0.056 0.000 0.962 219 D HN 0.185 nan 8.370 nan 0.000 0.502 220 F N 2.117 121.992 119.950 -0.125 0.000 2.404 220 F HA 0.498 5.025 4.527 0.000 0.000 0.339 220 F C 0.184 175.916 175.800 -0.113 0.000 1.105 220 F CA -0.456 57.467 58.000 -0.129 0.000 1.087 220 F CB 1.400 40.357 39.000 -0.072 0.000 1.143 220 F HN -0.017 nan 8.300 nan 0.000 0.491 221 S N 4.169 119.794 115.700 -0.124 0.000 2.638 221 S HA 0.876 5.346 4.470 0.000 0.000 0.274 221 S C -1.075 173.568 174.600 0.072 0.000 1.157 221 S CA -0.621 57.590 58.200 0.019 0.000 0.826 221 S CB 1.461 64.656 63.200 -0.009 0.000 1.139 221 S HN 0.906 nan 8.310 nan 0.000 0.474 222 V N -1.417 118.531 119.914 0.057 0.000 3.040 222 V HA 0.992 5.112 4.120 0.000 0.000 0.312 222 V C -0.746 175.277 176.094 -0.118 0.000 1.115 222 V CA -1.160 61.151 62.300 0.019 0.000 0.998 222 V CB 1.485 33.149 31.823 -0.265 0.000 1.042 222 V HN 1.432 nan 8.190 nan 0.000 0.433 223 R N 2.111 122.595 120.500 -0.028 0.000 2.733 223 R HA 0.771 5.111 4.340 0.000 0.000 0.272 223 R C -1.190 175.167 176.300 0.095 0.000 1.029 223 R CA -1.129 54.965 56.100 -0.010 0.000 0.888 223 R CB 1.222 31.386 30.300 -0.226 0.000 1.251 223 R HN 1.717 nan 8.270 nan 0.000 0.464 224 L N 0.959 122.217 121.223 0.059 0.000 3.162 224 L HA -0.133 4.207 4.340 0.000 0.000 0.673 224 L C -1.257 175.604 176.870 -0.015 0.000 1.045 224 L CA 0.364 55.177 54.840 -0.044 0.000 1.297 224 L CB -0.987 40.900 42.059 -0.286 0.000 1.732 224 L HN 0.785 nan 8.230 nan 0.000 0.855 225 L N 5.724 126.912 121.223 -0.058 0.000 2.514 225 L HA 0.467 4.807 4.340 0.000 0.000 0.280 225 L C 0.838 177.585 176.870 -0.205 0.000 1.223 225 L CA 1.295 55.935 54.840 -0.334 0.000 0.864 225 L CB 0.257 42.169 42.059 -0.244 0.000 1.118 225 L HN 0.830 nan 8.230 nan 0.000 0.494 226 R N 2.103 122.483 120.500 -0.201 0.000 2.734 226 R HA 0.511 4.851 4.340 0.000 0.000 0.271 226 R C -1.375 174.886 176.300 -0.065 0.000 1.021 226 R CA -0.996 55.042 56.100 -0.104 0.000 0.893 226 R CB 0.746 30.993 30.300 -0.088 0.000 1.244 226 R HN 0.454 nan 8.270 nan 0.000 0.464 227 D N 0.814 121.183 120.400 -0.051 0.000 2.339 227 D HA 0.102 4.742 4.640 0.000 0.000 0.245 227 D C -0.467 175.722 176.300 -0.186 0.000 1.115 227 D CA 0.301 54.267 54.000 -0.055 0.000 0.917 227 D CB 1.887 42.674 40.800 -0.022 0.000 1.192 227 D HN 0.412 nan 8.370 nan 0.000 0.428 228 T N -0.972 113.367 114.554 -0.358 0.000 2.913 228 T HA 0.173 4.523 4.350 0.000 0.000 0.287 228 T C 1.363 175.967 174.700 -0.161 0.000 1.008 228 T CA -0.513 61.317 62.100 -0.449 0.000 1.067 228 T CB 0.794 69.131 68.868 -0.886 0.000 0.996 228 T HN 0.403 nan 8.240 nan 0.000 0.513 229 T N 0.259 114.788 114.554 -0.042 0.000 3.129 229 T HA 0.095 4.445 4.350 0.000 0.000 0.251 229 T C 1.177 175.974 174.700 0.162 0.000 1.117 229 T CA 0.550 62.694 62.100 0.074 0.000 1.034 229 T CB -0.450 68.486 68.868 0.113 0.000 0.968 229 T HN 0.812 nan 8.240 nan 0.000 0.526 230 H N -0.222 118.793 119.070 -0.091 0.000 2.543 230 H HA 0.478 5.034 4.556 0.000 0.000 0.269 230 H C -0.394 174.936 175.328 0.003 0.000 1.005 230 H CA -0.376 55.659 56.048 -0.021 0.000 1.146 230 H CB 0.259 30.009 29.762 -0.021 0.000 1.353 230 H HN 0.295 nan 8.280 nan 0.000 0.595 231 I N 0.713 121.338 120.570 0.093 0.000 2.752 231 I HA 0.201 4.371 4.170 0.000 0.000 0.295 231 I C -0.748 175.395 176.117 0.043 0.000 1.219 231 I CA -0.451 60.890 61.300 0.068 0.000 1.030 231 I CB 1.880 39.928 38.000 0.081 0.000 1.259 231 I HN 0.025 nan 8.210 nan 0.000 0.423 232 S N 5.115 120.835 115.700 0.033 0.000 2.776 232 S HA 0.780 5.250 4.470 0.000 0.000 0.292 232 S C -1.216 173.397 174.600 0.022 0.000 1.187 232 S CA -0.747 57.468 58.200 0.025 0.000 0.834 232 S CB 1.850 65.061 63.200 0.018 0.000 1.199 232 S HN 0.782 nan 8.310 nan 0.000 0.514 233 Q N 0.692 120.502 119.800 0.017 0.000 2.284 233 Q HA 0.569 4.909 4.340 0.000 0.000 0.269 233 Q C -1.342 174.665 176.000 0.012 0.000 1.026 233 Q CA -0.513 55.299 55.803 0.015 0.000 0.831 233 Q CB 2.058 30.806 28.738 0.017 0.000 1.322 233 Q HN 0.988 nan 8.270 nan 0.000 0.419 234 S N 1.661 117.367 115.700 0.010 0.000 2.654 234 S HA 0.881 5.351 4.470 0.000 0.000 0.283 234 S C 0.233 174.838 174.600 0.008 0.000 1.180 234 S CA -0.408 57.797 58.200 0.008 0.000 1.021 234 S CB 1.628 64.832 63.200 0.006 0.000 1.018 234 S HN 0.740 nan 8.310 nan 0.000 0.532 235 A N 0.000 122.824 122.820 0.007 0.000 2.254 235 A HA 0.000 4.320 4.320 0.000 0.000 0.244 235 A CA 0.000 52.041 52.037 0.007 0.000 0.836 235 A CB 0.000 19.004 19.000 0.006 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486