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 3epd_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 2.609 123.830 121.223 -0.002 0.000 2.477 2 L HA 0.537 4.877 4.340 0.000 0.000 0.272 2 L C -1.807 175.062 176.870 -0.002 0.000 1.157 2 L CA -1.237 53.602 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 0.233 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 0.819 32.519 31.700 -0.001 0.000 0.816 4 V N 1.639 121.552 119.914 -0.002 0.000 3.001 4 V HA 0.711 4.831 4.120 0.000 0.000 0.314 4 V C -1.007 175.085 176.094 -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 34.094 31.823 -0.005 0.000 1.040 4 V HN 0.392 nan 8.190 nan 0.000 0.434 5 L N 2.394 123.615 121.223 -0.002 0.000 2.439 5 L HA 0.582 4.922 4.340 0.000 0.000 0.270 5 L C -0.555 176.313 176.870 -0.002 0.000 0.972 5 L CA -0.404 54.435 54.840 -0.002 0.000 0.836 5 L CB 1.785 43.844 42.059 -0.001 0.000 1.255 5 L HN 0.840 nan 8.230 nan 0.000 0.404 6 N N 3.025 121.723 118.700 -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 53.079 53.050 -0.004 0.000 0.965 6 N CB 1.381 39.865 38.487 -0.005 0.000 1.077 6 N HN 0.655 nan 8.380 nan 0.000 0.462 7 T N -0.975 113.579 114.554 -0.000 0.000 2.912 7 T HA 0.428 4.778 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 -1.921 60.180 62.100 0.002 0.000 0.995 7 T CB 0.944 69.814 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 1.291 64.395 63.100 0.006 0.000 0.763 8 P CB -0.001 31.703 31.700 0.006 0.000 0.806 9 G N 1.190 109.997 108.800 0.011 0.000 2.254 9 G HA2 -0.238 3.723 3.960 0.000 0.000 0.225 9 G HA3 -0.238 3.723 3.960 0.000 0.000 0.225 9 G C 0.404 175.313 174.900 0.014 0.000 1.003 9 G CA -0.044 45.065 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 0.813 59.013 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 0.700 nan 8.310 nan 0.000 0.497 11 N N 0.034 118.735 118.700 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 -1.086 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 0.840 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 1.577 121.883 120.300 0.009 0.000 2.332 13 Y HA 0.408 4.958 4.550 0.000 0.000 0.326 13 Y C -1.987 173.925 175.900 0.020 0.000 0.978 13 Y CA -2.066 56.044 58.100 0.017 0.000 1.205 13 Y CB 1.107 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 1.119 177.832 176.870 -0.260 0.000 1.044 14 L CA 0.341 55.089 54.840 -0.153 0.000 0.807 14 L CB 1.100 43.151 42.059 -0.013 0.000 1.192 14 L HN 0.795 nan 8.230 nan 0.000 0.425 15 T N -0.756 113.522 114.554 -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 0.701 nan 8.240 nan 0.000 0.517 16 S N 1.319 116.988 115.700 -0.051 0.000 2.583 16 S HA 0.201 4.671 4.470 0.000 0.000 0.239 16 S C 0.243 174.839 174.600 -0.006 0.000 0.966 16 S CA -0.770 57.418 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 1.825 122.244 120.400 0.032 0.000 2.414 17 D HA 0.193 4.833 4.640 0.000 0.000 0.251 17 D C -0.215 176.049 176.300 -0.058 0.000 1.252 17 D CA -0.516 53.490 54.000 0.010 0.000 0.999 17 D CB 0.136 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 -0.245 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 31.286 29.762 0.016 0.000 1.857 19 H HN 0.251 nan 8.280 nan 0.000 0.565 20 Q N 0.561 120.453 119.800 0.153 0.000 2.260 20 Q HA 0.523 4.863 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 -0.625 55.222 55.803 0.072 0.000 0.895 20 Q CB 1.636 30.407 28.738 0.054 0.000 1.218 20 Q HN 0.687 nan 8.270 nan 0.000 0.470 21 S N -0.349 115.364 115.700 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 0.719 63.913 63.200 -0.010 0.000 1.124 21 S HN 0.527 nan 8.310 nan 0.000 0.465 22 P HA 0.246 nan 4.420 nan 0.000 0.268 22 P C -0.482 176.809 177.300 -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 2.515 121.809 119.300 -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 -0.912 26.824 27.740 -0.007 0.000 2.473 23 C HN 0.748 nan 8.230 nan 0.000 0.562 24 A N 5.238 128.039 122.820 -0.032 0.000 2.067 24 A HA 0.213 4.533 4.320 0.000 0.000 0.217 24 A C 0.870 178.440 177.584 -0.024 0.000 1.156 24 A CA 0.945 52.964 52.037 -0.030 0.000 0.683 24 A CB -0.155 18.820 19.000 -0.041 0.000 0.808 24 A HN 0.853 nan 8.150 nan 0.000 0.455 25 I N 2.023 122.574 120.570 -0.033 0.000 2.621 25 I HA 0.211 4.381 4.170 0.000 0.000 0.276 25 I C -2.464 173.680 176.117 0.044 0.000 1.118 25 I CA -1.880 59.417 61.300 -0.005 0.000 1.159 25 I CB 1.321 39.273 38.000 -0.081 0.000 1.357 25 I HN 0.099 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 0.273 63.408 63.100 0.058 0.000 0.780 26 P CB 0.861 32.582 31.700 0.035 0.000 0.901 27 E N -1.068 119.185 120.200 0.090 0.000 2.791 27 E HA -0.241 4.109 4.350 0.000 0.000 0.271 27 E C -0.212 176.453 176.600 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 27.481 29.700 0.044 0.000 1.400 27 E HN 0.556 nan 8.360 nan 0.000 0.423 28 F N 1.663 121.612 119.950 -0.002 0.000 2.529 28 F HA 0.141 4.668 4.527 0.000 0.000 0.365 28 F C 0.931 176.730 175.800 -0.002 0.000 1.102 28 F CA -0.134 57.865 58.000 -0.002 0.000 1.271 28 F CB 0.605 39.603 39.000 -0.003 0.000 1.120 28 F HN -0.207 nan 8.300 nan 0.000 0.579 29 D N 5.642 125.715 120.400 -0.546 0.000 2.483 29 D HA 0.175 4.815 4.640 0.000 0.000 0.220 29 D C -0.650 175.426 176.300 -0.374 0.000 1.173 29 D CA -0.120 53.664 54.000 -0.360 0.000 0.964 29 D CB 0.254 40.857 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 0.056 62.447 62.300 0.152 0.000 1.126 30 V CB 1.075 33.009 31.823 0.186 0.000 0.934 30 V HN 0.510 nan 8.190 nan 0.000 0.487 31 T N 7.759 122.355 114.554 0.070 0.000 2.853 31 T HA 0.189 4.539 4.350 0.000 0.000 0.298 31 T C -1.574 173.146 174.700 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 0.274 nan 4.420 nan 0.000 0.272 32 P C -2.370 174.938 177.300 0.014 0.000 1.230 32 P CA -1.197 61.912 63.100 0.014 0.000 0.788 32 P CB -0.186 31.517 31.700 0.005 0.000 0.949 33 P HA 0.326 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 -3.203 117.370 120.570 0.004 0.000 3.108 34 I HA 0.479 4.649 4.170 0.000 0.000 0.312 34 I C -0.448 175.669 176.117 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 39.893 38.000 0.001 0.000 1.229 34 I HN 0.020 nan 8.210 nan 0.000 0.454 35 D N 3.445 123.844 120.400 -0.001 0.000 2.470 35 D HA 0.371 5.011 4.640 0.000 0.000 0.226 35 D C -0.238 176.060 176.300 -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 4.037 124.606 120.570 -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 -1.808 59.490 61.300 -0.004 0.000 1.383 36 I CB 0.677 38.675 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 0.564 177.858 177.300 -0.010 0.000 1.208 37 P CA 0.252 63.346 63.100 -0.009 0.000 0.777 37 P CB 0.531 32.225 31.700 -0.010 0.000 0.875 38 G N 0.138 108.931 108.800 -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 -0.200 44.892 45.100 -0.014 0.000 0.686 38 G HN 0.676 nan 8.290 nan 0.000 0.515 39 E N -0.080 120.112 120.200 -0.013 0.000 2.392 39 E HA 0.446 4.796 4.350 0.000 0.000 0.264 39 E C 0.131 176.722 176.600 -0.014 0.000 1.024 39 E CA -0.319 56.074 56.400 -0.012 0.000 0.903 39 E CB 0.820 30.514 29.700 -0.010 0.000 0.963 39 E HN 0.156 nan 8.360 nan 0.000 0.432 40 V N 5.298 125.203 119.914 -0.015 0.000 2.555 40 V HA 0.204 4.324 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 1.672 33.484 31.823 -0.018 0.000 0.991 40 V HN 0.705 nan 8.190 nan 0.000 0.434 41 K N 1.955 122.347 120.400 -0.014 0.000 2.370 41 K HA 0.294 4.614 4.320 0.000 0.000 0.194 41 K C 0.324 176.918 176.600 -0.010 0.000 1.070 41 K CA 0.246 56.527 56.287 -0.011 0.000 0.998 41 K CB 0.433 32.926 32.500 -0.011 0.000 0.911 41 K HN 0.590 nan 8.250 nan 0.000 0.533 42 N N 0.467 119.160 118.700 -0.012 0.000 2.324 42 N HA 0.143 4.883 4.740 0.000 0.000 0.285 42 N C 0.498 176.001 175.510 -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 1.703 121.302 119.600 -0.003 0.000 2.279 43 M HA -0.029 4.451 4.480 0.000 0.000 0.264 43 M C 1.599 177.889 176.300 -0.016 0.000 1.062 43 M CA 1.045 56.347 55.300 0.003 0.000 1.099 43 M CB -0.558 32.072 32.600 0.050 0.000 1.394 43 M HN 0.570 nan 8.290 nan 0.000 0.426 44 M N -0.060 119.522 119.600 -0.029 0.000 2.460 44 M HA -0.112 4.368 4.480 0.000 0.000 0.263 44 M C 1.686 177.954 176.300 -0.053 0.000 1.071 44 M CA 1.095 56.371 55.300 -0.039 0.000 1.096 44 M CB -1.122 31.468 32.600 -0.016 0.000 1.408 44 M HN 0.345 nan 8.290 nan 0.000 0.463 45 E N 0.067 120.242 120.200 -0.042 0.000 2.153 45 E HA -0.143 4.207 4.350 0.000 0.000 0.194 45 E C 2.001 178.565 176.600 -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 0.025 121.216 121.223 -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 0.630 55.437 54.840 -0.055 0.000 0.779 46 L CB -0.385 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 -0.053 122.699 122.820 -0.113 0.000 2.168 47 A HA -0.110 4.210 4.320 0.000 0.000 0.215 47 A C 1.935 179.382 177.584 -0.229 0.000 1.152 47 A CA 0.880 52.802 52.037 -0.192 0.000 0.716 47 A CB -0.290 18.556 19.000 -0.257 0.000 0.794 47 A HN 0.442 nan 8.150 nan 0.000 0.465 48 E N -0.602 119.497 120.200 -0.168 0.000 2.489 48 E HA 0.152 4.502 4.350 0.000 0.000 0.193 48 E C -0.431 176.088 176.600 -0.135 0.000 1.057 48 E CA -0.152 56.154 56.400 -0.158 0.000 0.866 48 E CB 0.140 29.771 29.700 -0.115 0.000 0.916 48 E HN 0.620 nan 8.360 nan 0.000 0.500 49 I N 2.284 122.783 120.570 -0.118 0.000 2.371 49 I HA 0.049 4.219 4.170 0.000 0.000 0.290 49 I C 0.106 176.161 176.117 -0.104 0.000 1.028 49 I CA -0.672 60.567 61.300 -0.101 0.000 1.345 49 I CB 0.769 38.723 38.000 -0.075 0.000 1.407 49 I HN -0.211 nan 8.210 nan 0.000 0.501 50 D N 4.970 125.307 120.400 -0.106 0.000 2.487 50 D HA 0.106 4.746 4.640 0.000 0.000 0.243 50 D C 0.128 176.454 176.300 0.044 0.000 1.154 50 D CA 0.577 54.542 54.000 -0.059 0.000 0.876 50 D CB 0.770 41.498 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 0.182 174.916 174.700 0.057 0.000 1.043 51 T CA -1.053 61.102 62.100 0.091 0.000 1.003 51 T CB 1.455 70.328 68.868 0.008 0.000 1.084 51 T HN 0.264 nan 8.240 nan 0.000 0.483 52 M N 2.554 122.099 119.600 -0.092 0.000 2.219 52 M HA 0.404 4.884 4.480 0.000 0.000 0.353 52 M C -0.768 175.453 176.300 -0.132 0.000 1.304 52 M CA -0.493 54.545 55.300 -0.437 0.000 1.115 52 M CB 0.094 32.342 32.600 -0.587 0.000 1.664 52 M HN 0.584 nan 8.290 nan 0.000 0.459 53 I N 8.006 128.508 120.570 -0.114 0.000 2.416 53 I HA 0.233 4.403 4.170 0.000 0.000 0.288 53 I C -1.785 174.438 176.117 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 38.753 38.000 0.059 0.000 1.407 53 I HN 0.513 nan 8.210 nan 0.000 0.516 54 P HA 0.114 nan 4.420 nan 0.000 0.249 54 P C 0.581 177.846 177.300 -0.058 0.000 1.737 54 P CA 0.037 63.047 63.100 -0.150 0.000 1.128 54 P CB 0.227 31.757 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 1.243 178.113 176.870 0.001 0.000 1.120 55 L CA 0.892 55.755 54.840 0.038 0.000 0.799 55 L CB -0.329 41.786 42.059 0.093 0.000 0.925 55 L HN 0.222 nan 8.230 nan 0.000 0.446 56 N N 0.401 119.078 118.700 -0.039 0.000 2.800 56 N HA 0.226 4.966 4.740 0.000 0.000 0.240 56 N C -0.325 175.143 175.510 -0.072 0.000 1.096 56 N CA -0.063 52.961 53.050 -0.043 0.000 0.877 56 N CB 0.716 39.183 38.487 -0.033 0.000 1.138 56 N HN 0.090 nan 8.380 nan 0.000 0.509 57 L N 1.457 122.646 121.223 -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 -0.274 54.526 54.840 -0.067 0.000 1.054 57 L CB 0.011 42.035 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 -0.014 4.336 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 1.193 30.879 29.700 -0.023 0.000 0.971 58 E HN 0.034 nan 8.360 nan 0.000 0.438 59 S N 1.274 116.957 115.700 -0.027 0.000 2.425 59 S HA -0.261 4.209 4.470 0.000 0.000 0.256 59 S C 1.687 176.269 174.600 -0.031 0.000 1.101 59 S CA 2.653 60.837 58.200 -0.027 0.000 1.188 59 S CB -0.275 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 -1.304 113.233 114.554 -0.027 0.000 3.100 60 T HA 0.235 4.585 4.350 0.000 0.000 0.253 60 T C 1.339 176.018 174.700 -0.034 0.000 1.118 60 T CA 0.107 62.191 62.100 -0.027 0.000 1.058 60 T CB 0.130 68.986 68.868 -0.019 0.000 0.953 60 T HN 0.264 nan 8.240 nan 0.000 0.515 61 K N 1.602 121.976 120.400 -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 0.083 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 0.067 4.407 4.340 0.000 0.000 0.271 62 R C -0.297 175.936 176.300 -0.112 0.000 1.043 62 R CA 0.111 56.143 56.100 -0.115 0.000 1.083 62 R CB -0.261 29.981 30.300 -0.096 0.000 0.974 62 R HN 0.075 nan 8.270 nan 0.000 0.436 63 N N -0.300 118.314 118.700 -0.143 0.000 2.754 63 N HA -0.175 4.565 4.740 0.000 0.000 0.248 63 N C -0.832 174.629 175.510 -0.082 0.000 1.093 63 N CA 1.775 54.755 53.050 -0.116 0.000 0.699 63 N CB -1.348 37.084 38.487 -0.093 0.000 1.016 63 N HN 0.974 nan 8.380 nan 0.000 0.552 64 T N -4.908 109.592 114.554 -0.091 0.000 2.812 64 T HA 0.537 4.887 4.350 0.000 0.000 0.294 64 T C 1.364 176.043 174.700 -0.034 0.000 1.159 64 T CA -0.898 61.175 62.100 -0.045 0.000 1.008 64 T CB 1.325 70.172 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 0.992 177.343 176.300 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 31.434 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 -0.069 4.571 4.640 0.000 0.000 0.216 66 D C 1.916 178.180 176.300 -0.061 0.000 0.970 66 D CA 0.608 54.606 54.000 -0.005 0.000 0.889 66 D CB -0.143 40.650 40.800 -0.012 0.000 0.912 66 D HN 0.536 nan 8.370 nan 0.000 0.524 67 M N -1.636 117.856 119.600 -0.181 0.000 2.460 67 M HA -0.095 4.385 4.480 0.000 0.000 0.263 67 M C 0.959 177.074 176.300 -0.309 0.000 1.071 67 M CA 1.213 56.342 55.300 -0.284 0.000 1.096 67 M CB -0.351 31.994 32.600 -0.425 0.000 1.408 67 M HN -0.138 nan 8.290 nan 0.000 0.463 68 Y N 1.226 121.510 120.300 -0.028 0.000 2.466 68 Y HA 0.345 4.895 4.550 0.000 0.000 0.272 68 Y C 0.317 176.202 175.900 -0.026 0.000 1.169 68 Y CA -0.127 57.947 58.100 -0.044 0.000 1.285 68 Y CB 0.177 38.600 38.460 -0.062 0.000 1.078 68 Y HN 0.212 nan 8.280 nan 0.000 0.523 69 R N 0.199 120.757 120.500 0.098 0.000 2.387 69 R HA 0.580 4.920 4.340 0.000 0.000 0.314 69 R C -1.291 175.044 176.300 0.058 0.000 0.958 69 R CA -0.635 55.512 56.100 0.079 0.000 0.846 69 R CB 2.089 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 2.709 122.667 119.914 0.073 0.000 2.398 70 V HA 0.257 4.377 4.120 0.000 0.000 0.286 70 V C 0.117 176.248 176.094 0.061 0.000 1.026 70 V CA -0.643 61.692 62.300 0.058 0.000 0.868 70 V CB 1.941 33.804 31.823 0.066 0.000 0.982 70 V HN 0.757 nan 8.190 nan 0.000 0.443 71 T N 7.041 121.625 114.554 0.050 0.000 2.780 71 T HA 0.555 4.905 4.350 0.000 0.000 0.294 71 T C -0.165 174.591 174.700 0.093 0.000 0.949 71 T CA -0.045 62.090 62.100 0.059 0.000 1.074 71 T CB 0.276 69.170 68.868 0.044 0.000 0.910 71 T HN 0.332 nan 8.240 nan 0.000 0.501 72 L N 2.946 124.245 121.223 0.127 0.000 2.334 72 L HA 0.792 5.132 4.340 0.000 0.000 0.272 72 L C 0.371 177.345 176.870 0.173 0.000 1.020 72 L CA -0.754 54.216 54.840 0.217 0.000 0.812 72 L CB 1.835 44.065 42.059 0.284 0.000 1.264 72 L HN 0.756 nan 8.230 nan 0.000 0.439 73 S N -1.302 114.492 115.700 0.158 0.000 2.596 73 S HA 0.238 4.708 4.470 0.000 0.000 0.270 73 S C -0.244 174.337 174.600 -0.033 0.000 1.155 73 S CA -0.640 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 0.725 nan 8.310 nan 0.000 0.467 74 D N 0.846 121.223 120.400 -0.039 0.000 2.363 74 D HA 0.008 4.648 4.640 0.000 0.000 0.226 74 D C 1.191 177.422 176.300 -0.115 0.000 1.020 74 D CA 0.925 54.870 54.000 -0.092 0.000 0.892 74 D CB -0.357 40.413 40.800 -0.048 0.000 0.900 74 D HN 0.519 nan 8.370 nan 0.000 0.531 75 S N -1.341 114.305 115.700 -0.089 0.000 2.593 75 S HA 0.574 5.044 4.470 0.000 0.000 0.236 75 S C 0.853 175.403 174.600 -0.083 0.000 0.991 75 S CA -0.410 57.743 58.200 -0.078 0.000 0.963 75 S CB 0.088 63.263 63.200 -0.042 0.000 0.865 75 S HN 0.422 nan 8.310 nan 0.000 0.488 76 A N 1.965 124.711 122.820 -0.123 0.000 2.466 76 A HA 0.303 4.623 4.320 0.000 0.000 0.238 76 A C 0.318 177.857 177.584 -0.074 0.000 1.074 76 A CA -0.149 51.846 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 1.644 122.047 120.400 0.005 0.000 2.346 77 D HA 0.117 4.757 4.640 0.000 0.000 0.260 77 D C 0.946 177.283 176.300 0.063 0.000 1.252 77 D CA 0.109 54.121 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 2.972 124.211 121.223 0.028 0.000 2.456 78 L HA -0.123 4.217 4.340 0.000 0.000 0.224 78 L C 2.219 179.196 176.870 0.179 0.000 1.148 78 L CA 0.744 55.644 54.840 0.099 0.000 0.825 78 L CB -0.385 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 -2.278 113.500 115.700 0.130 0.000 2.501 79 S HA 0.033 4.503 4.470 0.000 0.000 0.220 79 S C 1.013 175.743 174.600 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 63.328 63.200 0.074 0.000 0.778 79 S HN 0.244 nan 8.310 nan 0.000 0.523 80 Q N 2.664 122.582 119.800 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 0.084 0.000 0.915 80 Q CA -2.568 53.328 55.803 0.154 0.000 0.900 80 Q CB 0.631 29.418 28.738 0.082 0.000 1.229 80 Q HN 0.266 nan 8.270 nan 0.000 0.439 81 P HA 0.074 nan 4.420 nan 0.000 0.269 81 P C 0.384 177.453 177.300 -0.386 0.000 1.209 81 P CA 0.177 62.870 63.100 -0.678 0.000 0.776 81 P CB 0.830 32.145 31.700 -0.640 0.000 0.876 82 I N 1.020 121.312 120.570 -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 1.197 62.317 61.300 -0.299 0.000 1.425 82 I CB -0.245 37.515 38.000 -0.401 0.000 1.094 82 I HN 0.327 nan 8.210 nan 0.000 0.425 83 L N -2.776 118.282 121.223 -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 -0.852 53.887 54.840 -0.168 0.000 0.854 83 L CB 1.810 43.804 42.059 -0.109 0.000 1.460 83 L HN -0.275 nan 8.230 nan 0.000 0.409 84 C N 1.453 120.702 119.300 -0.084 0.000 2.783 84 C HA 0.911 5.371 4.460 0.000 0.000 0.312 84 C C -0.789 174.217 174.990 0.027 0.000 1.182 84 C CA -0.613 58.385 59.018 -0.035 0.000 1.432 84 C CB 1.486 29.211 27.740 -0.024 0.000 1.933 84 C HN 1.043 nan 8.230 nan 0.000 0.473 85 L N 1.768 123.038 121.223 0.078 0.000 2.591 85 L HA 0.571 4.911 4.340 0.000 0.000 0.257 85 L C -0.757 176.214 176.870 0.168 0.000 0.935 85 L CA 0.197 55.099 54.840 0.103 0.000 0.873 85 L CB 2.127 44.220 42.059 0.057 0.000 1.397 85 L HN 0.713 nan 8.230 nan 0.000 0.414 86 S N 2.968 118.782 115.700 0.190 0.000 2.586 86 S HA 0.426 4.896 4.470 0.000 0.000 0.274 86 S C -0.240 174.454 174.600 0.157 0.000 1.281 86 S CA -0.444 57.868 58.200 0.186 0.000 1.035 86 S CB 1.475 64.798 63.200 0.205 0.000 0.962 86 S HN 0.512 nan 8.310 nan 0.000 0.512 87 L N 3.807 125.110 121.223 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 -0.767 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 4.529 120.357 115.700 0.214 0.000 2.252 88 S HA 0.342 4.812 4.470 0.000 0.000 0.187 88 S C -1.739 172.942 174.600 0.136 0.000 1.587 88 S CA -0.652 57.696 58.200 0.246 0.000 1.215 88 S CB 0.895 64.280 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 -0.098 0.000 1.153 89 P CA 0.616 63.623 63.100 -0.154 0.000 0.777 89 P CB 0.222 31.673 31.700 -0.414 0.000 0.794 90 A N -2.850 119.958 122.820 -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 18.367 19.000 0.072 0.000 0.967 90 A HN 0.153 nan 8.150 nan 0.000 0.512 91 F N -0.287 119.682 119.950 0.031 0.000 2.658 91 F HA 0.243 4.770 4.527 0.000 0.000 0.293 91 F C 0.393 176.228 175.800 0.058 0.000 0.986 91 F CA -0.163 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 1.542 42.439 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 0.791 63.867 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 -0.724 119.803 120.500 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 0.730 56.867 56.100 0.063 0.000 0.996 94 R CB -0.380 29.965 30.300 0.074 0.000 0.901 94 R HN 0.235 nan 8.270 nan 0.000 0.456 95 L N -0.165 121.102 121.223 0.072 0.000 2.470 95 L HA 0.079 4.419 4.340 0.000 0.000 0.219 95 L C 2.087 178.958 176.870 0.000 0.000 1.071 95 L CA 0.354 55.225 54.840 0.051 0.000 0.850 95 L CB -0.007 42.092 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 -0.038 0.000 2.442 96 S HA -0.155 4.316 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 0.804 58.925 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 1.865 120.989 119.070 0.092 0.000 2.594 97 H HA 0.247 4.803 4.556 0.000 0.000 0.279 97 H C 0.801 176.170 175.328 0.068 0.000 1.042 97 H CA 0.657 56.768 56.048 0.104 0.000 1.177 97 H CB 0.011 29.808 29.762 0.058 0.000 1.524 97 H HN 0.626 nan 8.280 nan 0.000 0.537 98 T N -2.050 112.565 114.554 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 -0.508 61.623 62.100 0.051 0.000 1.018 98 T CB 1.385 70.246 68.868 -0.011 0.000 1.002 98 T HN -0.024 nan 8.240 nan 0.000 0.532 99 M N 0.730 120.328 119.600 -0.003 0.000 2.117 99 M HA 0.045 4.525 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 1.333 56.625 55.300 -0.012 0.000 1.114 99 M CB -1.390 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 2.183 178.973 176.870 -0.132 0.000 1.073 100 L CA 2.431 57.163 54.840 -0.181 0.000 0.753 100 L CB -1.422 40.462 42.059 -0.291 0.000 0.890 100 L HN 0.402 nan 8.230 nan 0.000 0.432 101 G N -1.552 107.185 108.800 -0.106 0.000 2.422 101 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 101 G HA3 -0.183 3.777 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 0.529 45.571 45.100 -0.097 0.000 0.775 101 G HN 0.421 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 -0.037 4.313 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 0.484 56.855 56.400 -0.048 0.000 0.809 102 E CB -0.302 29.432 29.700 0.057 0.000 0.756 102 E HN 0.317 nan 8.360 nan 0.000 0.459 103 V N 1.765 121.740 119.914 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 1.166 63.594 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 1.992 178.955 176.870 0.155 0.000 1.119 104 L CA 1.123 56.086 54.840 0.205 0.000 0.790 104 L CB -0.741 41.381 42.059 0.106 0.000 0.919 104 L HN 0.422 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 0.860 176.193 175.510 -0.296 0.000 1.146 105 N CA 0.693 53.620 53.050 -0.205 0.000 0.893 105 N CB 0.217 38.383 38.487 -0.535 0.000 0.975 105 N HN 0.380 nan 8.380 nan 0.000 0.451 106 Y N -1.039 119.222 120.300 -0.064 0.000 2.485 106 Y HA 0.205 4.755 4.550 0.000 0.000 0.260 106 Y C -0.346 175.291 175.900 -0.438 0.000 1.173 106 Y CA -0.093 57.871 58.100 -0.226 0.000 1.252 106 Y CB 0.194 38.489 38.460 -0.274 0.000 1.123 106 Y HN -0.080 nan 8.280 nan 0.000 0.524 107 Y N -1.874 118.487 120.300 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 -1.050 57.091 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 -1.126 113.480 114.554 0.086 0.000 3.035 108 T HA 0.094 4.444 4.350 0.000 0.000 0.259 108 T C -0.183 174.618 174.700 0.168 0.000 1.078 108 T CA 0.766 62.864 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 -0.202 118.997 119.070 0.214 0.000 2.690 109 H HA 0.523 5.079 4.556 0.000 0.000 0.368 109 H C -1.025 174.535 175.328 0.386 0.000 1.150 109 H CA -1.499 54.677 56.048 0.212 0.000 1.174 109 H CB 1.864 31.613 29.762 -0.021 0.000 1.684 109 H HN 0.314 nan 8.280 nan 0.000 0.538 110 W N 0.900 122.426 121.300 0.377 0.000 3.031 110 W HA 0.823 5.483 4.660 0.000 0.000 0.337 110 W C -2.027 174.350 176.519 -0.235 0.000 1.187 110 W CA -1.308 56.106 57.345 0.116 0.000 1.166 110 W CB 1.361 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 1.632 123.999 122.820 -0.756 0.000 2.566 111 A HA 0.885 5.205 4.320 0.000 0.000 0.297 111 A C -0.321 176.288 177.584 -1.625 0.000 1.059 111 A CA 0.031 51.069 52.037 -1.666 0.000 0.691 111 A CB 1.080 18.879 19.000 -2.001 0.000 1.282 111 A HN 2.231 nan 8.150 nan 0.000 0.401 112 G N -0.213 107.684 108.800 -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 -0.570 174.418 174.900 0.148 0.000 1.293 112 G CA -0.127 44.581 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 0.019 174.811 174.600 0.321 0.000 1.189 113 S CA -0.519 57.869 58.200 0.314 0.000 1.036 113 S CB 1.262 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 53.963 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 0.970 121.254 120.400 -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 2.157 34.603 32.500 -0.089 0.000 1.185 115 K HN 0.149 nan 8.250 nan 0.000 0.425 116 F N 1.272 121.149 119.950 -0.122 0.000 2.404 116 F HA 0.302 4.829 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 -0.290 57.548 58.000 -0.270 0.000 1.080 116 F CB 2.278 41.174 39.000 -0.173 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 -0.904 173.543 174.700 -0.423 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 2.498 122.410 119.950 -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 56.754 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 4.373 125.890 121.223 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 -0.585 54.549 54.840 0.490 0.000 0.816 119 L CB 0.827 43.139 42.059 0.423 0.000 1.236 119 L HN 0.463 nan 8.230 nan 0.000 0.419 120 F N 5.411 125.657 119.950 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 5.827 124.892 119.300 -0.392 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 -0.498 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 1.524 176.186 174.600 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 0.113 119.764 119.600 0.086 0.000 2.374 124 M HA -0.001 4.479 4.480 0.000 0.000 0.264 124 M C 1.048 177.403 176.300 0.092 0.000 1.067 124 M CA 1.530 56.889 55.300 0.099 0.000 1.103 124 M CB -0.862 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 0.099 119.745 119.600 0.076 0.000 2.619 125 M HA 0.130 4.610 4.480 0.000 0.000 0.251 125 M C 0.712 177.055 176.300 0.071 0.000 1.106 125 M CA 0.204 55.539 55.300 0.060 0.000 1.086 125 M CB -1.238 31.388 32.600 0.043 0.000 1.465 125 M HN 0.158 nan 8.290 nan 0.000 0.506 126 A N 1.284 124.179 122.820 0.125 0.000 2.363 126 A HA 0.488 4.808 4.320 0.000 0.000 0.270 126 A C 0.641 178.255 177.584 0.049 0.000 1.121 126 A CA -0.264 51.857 52.037 0.141 0.000 0.800 126 A CB 0.194 19.389 19.000 0.324 0.000 1.052 126 A HN 0.442 nan 8.150 nan 0.000 0.493 127 T N -0.767 113.762 114.554 -0.042 0.000 2.910 127 T HA 0.916 5.266 4.350 0.000 0.000 0.287 127 T C -0.054 174.516 174.700 -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 2.180 nan 8.240 nan 0.000 0.540 128 G N 0.204 108.842 108.800 -0.269 0.000 2.355 128 G HA2 0.506 4.466 3.960 0.000 0.000 0.296 128 G HA3 0.506 4.466 3.960 0.000 0.000 0.296 128 G C -2.212 172.528 174.900 -0.266 0.000 1.507 128 G CA -1.073 43.879 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 -0.954 175.611 176.600 -0.059 0.000 0.931 129 K CA -0.658 55.559 56.287 -0.117 0.000 0.793 129 K CB 2.763 35.247 32.500 -0.027 0.000 1.211 129 K HN 0.393 nan 8.250 nan 0.000 0.426 130 I N 3.045 123.583 120.570 -0.054 0.000 2.608 130 I HA 0.347 4.517 4.170 0.000 0.000 0.295 130 I C -1.043 175.148 176.117 0.123 0.000 1.049 130 I CA -1.056 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 7.386 128.676 121.223 0.113 0.000 2.272 131 L HA 0.628 4.968 4.340 0.000 0.000 0.289 131 L C -0.934 176.024 176.870 0.147 0.000 1.032 131 L CA -0.443 54.493 54.840 0.160 0.000 0.810 131 L CB 1.401 43.537 42.059 0.128 0.000 1.205 131 L HN 0.444 nan 8.230 nan 0.000 0.422 132 V N 5.773 125.786 119.914 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 0.146 62.509 62.300 0.105 0.000 0.871 132 V CB 1.466 33.314 31.823 0.042 0.000 0.988 132 V HN 0.936 nan 8.190 nan 0.000 0.432 133 A N 5.647 128.574 122.820 0.178 0.000 2.469 133 A HA 0.866 5.186 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 51.539 52.037 0.229 0.000 0.737 133 A CB 1.845 20.959 19.000 0.189 0.000 1.312 133 A HN 1.385 nan 8.150 nan 0.000 0.414 134 Y N 0.861 121.236 120.300 0.125 0.000 2.346 134 Y HA 0.625 5.175 4.550 0.000 0.000 0.332 134 Y C -0.370 175.597 175.900 0.111 0.000 0.985 134 Y CA -1.130 57.032 58.100 0.102 0.000 1.112 134 Y CB 1.499 40.019 38.460 0.100 0.000 1.170 134 Y HN 0.951 nan 8.280 nan 0.000 0.447 135 A N 8.689 131.290 122.820 -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 19.145 19.000 0.021 0.000 1.165 135 A HN 0.607 nan 8.150 nan 0.000 0.525 136 P HA 0.093 nan 4.420 nan 0.000 0.267 136 P C -2.175 174.984 177.300 -0.236 0.000 1.201 136 P CA -0.408 62.410 63.100 -0.470 0.000 0.775 136 P CB 0.059 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 0.633 177.921 177.300 -0.020 0.000 1.260 137 P CA 0.317 63.358 63.100 -0.100 0.000 0.793 137 P CB 0.301 31.913 31.700 -0.147 0.000 1.048 138 G N -1.970 106.862 108.800 0.052 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 0.194 45.308 45.100 0.023 0.000 0.651 138 G HN 0.891 nan 8.290 nan 0.000 0.511 139 A N -0.573 122.285 122.820 0.064 0.000 2.437 139 A HA 0.852 5.172 4.320 0.000 0.000 0.288 139 A C 0.213 177.801 177.584 0.007 0.000 1.201 139 A CA 0.395 52.446 52.037 0.022 0.000 0.795 139 A CB 0.808 19.811 19.000 0.004 0.000 1.359 139 A HN 0.769 nan 8.150 nan 0.000 0.435 140 Q N 0.431 120.207 119.800 -0.039 0.000 2.300 140 Q HA 0.220 4.560 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 -1.223 54.522 55.803 -0.096 0.000 0.903 140 Q CB 0.053 28.748 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 -2.476 174.675 177.300 -0.248 0.000 1.193 141 P CA -0.738 61.982 63.100 -0.634 0.000 0.763 141 P CB 0.091 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 0.460 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 -0.185 115.491 115.700 -0.039 0.000 2.627 144 S HA 0.579 5.049 4.470 0.000 0.000 0.283 144 S C 0.569 174.583 174.600 -0.978 0.000 1.127 144 S CA -1.140 56.873 58.200 -0.311 0.000 0.863 144 S CB 2.662 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 0.768 120.515 120.500 -1.255 0.000 2.096 145 R HA -0.031 4.309 4.340 0.000 0.000 0.235 145 R C 2.058 178.019 176.300 -0.566 0.000 1.127 145 R CA 1.485 56.887 56.100 -1.163 0.000 0.968 145 R CB -0.320 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 0.377 120.550 120.400 -0.378 0.000 2.103 146 K HA -0.191 4.129 4.320 0.000 0.000 0.207 146 K C 1.614 178.089 176.600 -0.207 0.000 1.048 146 K CA 1.935 58.083 56.287 -0.232 0.000 0.930 146 K CB 0.090 32.492 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 1.915 178.426 176.600 -0.148 0.000 0.977 147 E CA 0.645 56.954 56.400 -0.151 0.000 0.820 147 E CB 0.025 29.656 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 2.253 179.736 177.584 -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 -0.063 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 1.399 56.395 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 0.082 121.247 121.223 -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 0.003 54.837 54.840 -0.011 0.000 0.850 150 L CB -0.754 41.285 42.059 -0.033 0.000 0.966 150 L HN 0.566 nan 8.230 nan 0.000 0.454 151 G N -0.885 107.949 108.800 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 -0.500 174.521 174.900 0.201 0.000 1.380 151 G CA -0.297 44.846 45.100 0.071 0.000 1.042 151 G HN -0.127 nan 8.290 nan 0.000 0.557 152 T N 1.267 115.922 114.554 0.168 0.000 2.888 152 T HA 0.433 4.783 4.350 0.000 0.000 0.301 152 T C -0.188 174.689 174.700 0.294 0.000 1.001 152 T CA 0.389 62.616 62.100 0.211 0.000 1.147 152 T CB -0.045 68.990 68.868 0.279 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 -1.943 173.451 175.328 0.111 0.000 1.320 153 H CA -0.987 55.133 56.048 0.119 0.000 1.128 153 H CB 0.611 30.432 29.762 0.099 0.000 1.862 153 H HN 0.339 nan 8.280 nan 0.000 0.536 154 V N 2.196 122.235 119.914 0.209 0.000 2.588 154 V HA 0.336 4.456 4.120 0.000 0.000 0.304 154 V C 0.145 176.377 176.094 0.230 0.000 1.042 154 V CA -0.692 61.697 62.300 0.147 0.000 0.877 154 V CB 1.913 33.816 31.823 0.133 0.000 0.996 154 V HN 0.602 nan 8.190 nan 0.000 0.425 155 I N 4.153 124.848 120.570 0.209 0.000 2.307 155 I HA 0.260 4.430 4.170 0.000 0.000 0.289 155 I C -0.795 175.474 176.117 0.254 0.000 1.021 155 I CA -0.219 61.215 61.300 0.224 0.000 1.224 155 I CB 0.895 39.005 38.000 0.184 0.000 1.376 155 I HN 0.673 nan 8.210 nan 0.000 0.470 156 W N 8.104 129.439 121.300 0.057 0.000 2.335 156 W HA 0.267 4.927 4.660 0.000 0.000 0.306 156 W C -0.440 176.086 176.519 0.012 0.000 1.216 156 W CA -0.839 56.531 57.345 0.042 0.000 1.237 156 W CB 0.613 30.101 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 0.256 0.000 2.280 157 D HA 0.262 4.902 4.640 0.000 0.000 0.236 157 D C -0.193 176.062 176.300 -0.076 0.000 1.082 157 D CA -0.259 53.749 54.000 0.014 0.000 0.834 157 D CB 0.815 41.648 40.800 0.056 0.000 1.100 157 D HN 0.341 nan 8.370 nan 0.000 0.486 158 L N 3.160 124.154 121.223 -0.383 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 0.002 54.607 54.840 -0.391 0.000 0.846 158 L CB 0.699 42.302 42.059 -0.760 0.000 1.111 158 L HN 0.590 nan 8.230 nan 0.000 0.475 159 G N 1.202 110.010 108.800 0.014 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 0.161 175.122 174.900 0.101 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 0.420 121.695 121.223 0.087 0.000 2.083 160 L HA 0.027 4.367 4.340 0.000 0.000 0.209 160 L C 0.977 177.912 176.870 0.108 0.000 1.083 160 L CA 0.853 55.748 54.840 0.090 0.000 0.752 160 L CB -0.377 41.722 42.059 0.065 0.000 0.899 160 L HN 0.272 nan 8.230 nan 0.000 0.433 161 Q N 0.760 120.629 119.800 0.115 0.000 2.307 161 Q HA 0.042 4.382 4.340 0.000 0.000 0.261 161 Q C 1.307 177.427 176.000 0.200 0.000 1.051 161 Q CA 0.369 56.245 55.803 0.122 0.000 0.911 161 Q CB 1.154 29.953 28.738 0.101 0.000 1.227 161 Q HN 0.297 nan 8.270 nan 0.000 0.418 162 S N 0.839 116.660 115.700 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 0.171 58.554 58.200 0.305 0.000 0.949 162 S CB 0.358 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 -0.419 115.419 115.700 0.231 0.000 2.599 163 S HA 0.708 5.178 4.470 0.000 0.000 0.294 163 S C -0.981 173.482 174.600 -0.227 0.000 1.094 163 S CA -0.820 57.410 58.200 0.050 0.000 0.931 163 S CB 1.703 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 1.872 120.803 119.300 -0.615 0.000 2.609 164 C HA 0.769 5.229 4.460 0.000 0.000 0.313 164 C C -0.523 174.273 174.990 -0.325 0.000 1.175 164 C CA -0.129 58.520 59.018 -0.615 0.000 1.434 164 C CB 0.799 27.785 27.740 -1.257 0.000 2.005 164 C HN 0.910 nan 8.230 nan 0.000 0.471 165 T N 6.233 120.694 114.554 -0.156 0.000 2.779 165 T HA 0.440 4.790 4.350 0.000 0.000 0.280 165 T C -0.426 174.286 174.700 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 4.165 123.831 119.600 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 54.664 55.300 0.156 0.000 1.010 166 M CB 0.889 33.635 32.600 0.242 0.000 1.649 166 M HN 0.305 nan 8.290 nan 0.000 0.443 167 V N 5.509 125.492 119.914 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 33.344 31.823 0.064 0.000 0.983 167 V HN 0.656 nan 8.190 nan 0.000 0.460 168 V N 8.183 128.135 119.914 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 0.958 32.634 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 -0.035 177.390 177.300 0.208 0.000 1.209 169 P CA -0.367 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 5.611 126.934 121.300 0.038 0.000 2.591 170 W HA 0.199 4.859 4.660 0.000 0.000 0.330 170 W C -1.406 175.124 176.519 0.018 0.000 1.435 170 W CA 0.104 57.456 57.345 0.012 0.000 1.350 170 W CB -0.079 29.350 29.460 -0.052 0.000 1.434 170 W HN 0.274 nan 8.180 nan 0.000 0.553 171 I N 6.785 127.142 120.570 -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 -0.657 0.000 1.040 171 I CA -0.184 60.897 61.300 -0.366 0.000 1.094 171 I CB 1.640 39.603 38.000 -0.061 0.000 1.219 171 I HN 0.197 nan 8.210 nan 0.000 0.450 172 S N 3.742 118.918 115.700 -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 1.385 63.657 63.200 -1.547 0.000 1.114 172 S HN 0.689 nan 8.310 nan 0.000 0.468 173 N N 2.072 120.549 118.700 -0.371 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 1.725 54.626 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 0.568 nan 8.380 nan 0.000 0.432 174 V N -0.688 119.119 119.914 -0.178 0.000 3.051 174 V HA 0.224 4.344 4.120 0.000 0.000 0.306 174 V C 1.761 177.875 176.094 0.032 0.000 1.083 174 V CA 0.224 62.493 62.300 -0.052 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 -1.586 113.024 114.554 0.093 0.000 3.067 175 T HA 0.154 4.504 4.350 0.000 0.000 0.261 175 T C 0.163 174.887 174.700 0.040 0.000 1.110 175 T CA 0.793 62.971 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 0.675 nan 8.240 nan 0.000 0.499 176 Y N 0.388 120.677 120.300 -0.018 0.000 2.470 176 Y HA 0.587 5.137 4.550 0.000 0.000 0.341 176 Y C 0.189 175.974 175.900 -0.191 0.000 1.021 176 Y CA -1.399 56.608 58.100 -0.155 0.000 1.025 176 Y CB 1.818 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 1.561 121.940 120.500 -0.203 0.000 2.596 177 R HA 0.421 4.761 4.340 0.000 0.000 0.267 177 R C -0.703 175.565 176.300 -0.053 0.000 1.026 177 R CA -0.955 54.989 56.100 -0.261 0.000 1.087 177 R CB 1.021 30.969 30.300 -0.587 0.000 1.132 177 R HN 0.645 nan 8.270 nan 0.000 0.531 178 Q N -0.020 119.855 119.800 0.126 0.000 2.299 178 Q HA 0.069 4.409 4.340 0.000 0.000 0.246 178 Q C 0.895 177.160 176.000 0.443 0.000 0.935 178 Q CA -0.031 55.949 55.803 0.295 0.000 0.887 178 Q CB 1.436 30.305 28.738 0.219 0.000 1.223 178 Q HN 0.741 nan 8.270 nan 0.000 0.439 179 T N -2.961 111.865 114.554 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 0.303 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 0.845 115.522 114.554 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 0.476 69.344 68.868 0.000 0.000 1.016 180 T HN 0.204 nan 8.240 nan 0.000 0.529 181 Q N 0.938 120.343 119.800 -0.658 0.000 2.288 181 Q HA 0.323 4.663 4.340 0.000 0.000 0.258 181 Q C -1.026 174.833 176.000 -0.236 0.000 0.957 181 Q CA 0.196 55.665 55.803 -0.557 0.000 0.919 181 Q CB 0.392 28.493 28.738 -1.061 0.000 1.185 181 Q HN 0.722 nan 8.270 nan 0.000 0.408 182 D N 1.775 122.133 120.400 -0.070 0.000 2.990 182 D HA 0.192 4.832 4.640 0.000 0.000 0.227 182 D C -0.302 176.025 176.300 0.044 0.000 1.249 182 D CA -0.290 53.713 54.000 0.005 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 2.039 117.775 115.700 0.059 0.000 2.423 183 S HA -0.109 4.361 4.470 0.000 0.000 0.231 183 S C 1.591 176.233 174.600 0.071 0.000 1.014 183 S CA 0.366 58.603 58.200 0.061 0.000 0.965 183 S CB -0.159 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 2.865 122.804 119.950 -0.017 0.000 2.216 184 F HA -0.104 4.423 4.527 0.000 0.000 0.300 184 F C 2.021 177.799 175.800 -0.038 0.000 1.085 184 F CA 1.536 59.521 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 -1.705 112.854 114.554 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 -0.039 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 0.233 120.405 120.200 -0.046 0.000 2.404 186 E HA 0.418 4.768 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 -0.420 55.974 56.400 -0.011 0.000 0.917 186 E CB 0.611 30.294 29.700 -0.028 0.000 0.965 186 E HN 0.232 nan 8.360 nan 0.000 0.433 187 G N 1.432 110.254 108.800 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 0.039 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 -0.273 0.000 2.409 188 G HA2 0.083 4.043 3.960 0.000 0.000 0.421 188 G HA3 0.083 4.043 3.960 0.000 0.000 0.421 188 G C -1.310 173.146 174.900 -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 -0.910 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 3.102 123.813 120.570 0.235 0.000 2.404 190 I HA 0.607 4.777 4.170 0.000 0.000 0.293 190 I C -0.388 175.770 176.117 0.069 0.000 0.992 190 I CA -0.224 61.144 61.300 0.113 0.000 1.149 190 I CB 1.585 39.520 38.000 -0.108 0.000 1.315 190 I HN 0.731 nan 8.210 nan 0.000 0.446 191 S N 6.557 122.291 115.700 0.057 0.000 2.627 191 S HA 0.825 5.295 4.470 0.000 0.000 0.283 191 S C -0.784 173.756 174.600 -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 65.584 63.200 0.114 0.000 1.121 191 S HN 0.637 nan 8.310 nan 0.000 0.479 192 M N 1.805 121.189 119.600 -0.360 0.000 2.378 192 M HA 0.706 5.186 4.480 0.000 0.000 0.289 192 M C -2.417 173.510 176.300 -0.621 0.000 1.136 192 M CA -0.517 54.590 55.300 -0.322 0.000 0.917 192 M CB 1.477 33.857 32.600 -0.367 0.000 1.669 192 M HN 0.824 nan 8.290 nan 0.000 0.461 193 F N 1.696 121.546 119.950 -0.166 0.000 2.613 193 F HA 0.520 5.047 4.527 0.000 0.000 0.314 193 F C -1.132 174.550 175.800 -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 40.475 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 1.269 177.208 175.900 0.064 0.000 1.157 194 Y CA 0.195 58.330 58.100 0.057 0.000 1.372 194 Y CB 0.929 39.404 38.460 0.026 0.000 1.253 194 Y HN 0.580 nan 8.280 nan 0.000 0.536 195 Q N 1.350 121.253 119.800 0.171 0.000 2.259 195 Q HA -0.001 4.339 4.340 0.000 0.000 0.201 195 Q C 1.103 177.152 176.000 0.081 0.000 0.938 195 Q CA 1.687 57.552 55.803 0.103 0.000 0.872 195 Q CB 0.299 29.083 28.738 0.076 0.000 0.971 195 Q HN 0.913 nan 8.270 nan 0.000 0.494 196 T N -2.327 112.273 114.554 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 -0.140 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 0.331 nan 8.240 nan 0.000 0.391 197 R N -0.683 119.793 120.500 -0.039 0.000 2.741 197 R HA 0.582 4.922 4.340 0.000 0.000 0.276 197 R C -1.603 174.630 176.300 -0.112 0.000 1.028 197 R CA -1.084 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 2.033 122.520 120.570 -0.138 0.000 2.556 198 I HA 0.188 4.358 4.170 0.000 0.000 0.284 198 I C -0.023 176.058 176.117 -0.060 0.000 1.114 198 I CA -0.330 60.936 61.300 -0.055 0.000 1.418 198 I CB 1.037 39.055 38.000 0.031 0.000 1.394 198 I HN 0.377 nan 8.210 nan 0.000 0.552 199 V N 7.183 127.072 119.914 -0.042 0.000 2.604 199 V HA 0.604 4.724 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 61.580 62.300 -0.030 0.000 0.888 199 V CB 2.356 34.158 31.823 -0.034 0.000 0.995 199 V HN 0.573 nan 8.190 nan 0.000 0.429 200 V N 2.725 122.642 119.914 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 -1.652 60.660 62.300 0.020 0.000 0.971 200 V CB 1.710 33.552 31.823 0.031 0.000 1.028 200 V HN 0.734 nan 8.190 nan 0.000 0.430 201 P HA 0.435 nan 4.420 nan 0.000 0.297 201 P C -0.228 177.076 177.300 0.007 0.000 1.303 201 P CA -0.646 62.459 63.100 0.008 0.000 0.753 201 P CB 0.804 32.510 31.700 0.010 0.000 1.281 202 L N -1.112 120.114 121.223 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 -0.131 54.712 54.840 0.004 0.000 0.819 202 L CB -0.213 41.848 42.059 0.003 0.000 1.119 202 L HN 0.507 nan 8.230 nan 0.000 0.485 203 S N -0.850 114.854 115.700 0.006 0.000 3.561 203 S HA -0.159 4.311 4.470 0.000 0.000 0.318 203 S C -0.035 174.570 174.600 0.009 0.000 1.181 203 S CA 0.998 59.202 58.200 0.006 0.000 0.916 203 S CB -1.496 61.707 63.200 0.006 0.000 0.966 203 S HN 0.838 nan 8.310 nan 0.000 0.550 204 T N 2.013 116.573 114.554 0.010 0.000 2.876 204 T HA 0.552 4.902 4.350 0.000 0.000 0.289 204 T C -2.742 171.966 174.700 0.013 0.000 1.014 204 T CA -1.418 60.690 62.100 0.014 0.000 0.986 204 T CB 1.739 70.620 68.868 0.022 0.000 1.021 204 T HN -0.159 nan 8.240 nan 0.000 0.458 205 P HA 0.209 nan 4.420 nan 0.000 0.265 205 P C 0.175 177.485 177.300 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 32.283 31.700 -0.001 0.000 0.823 206 K N 0.177 120.585 120.400 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 0.295 56.593 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 0.968 116.681 115.700 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 1.811 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 -0.278 119.322 119.600 0.000 0.000 2.790 208 M HA 0.567 5.047 4.480 0.000 0.000 0.272 208 M C -1.538 174.731 176.300 -0.052 0.000 1.168 208 M CA -0.612 54.644 55.300 -0.072 0.000 0.829 208 M CB 0.982 33.464 32.600 -0.196 0.000 1.675 208 M HN 0.393 nan 8.290 nan 0.000 0.505 209 S N 1.600 117.253 115.700 -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 1.454 64.658 63.200 0.007 0.000 1.014 209 S HN 0.713 nan 8.310 nan 0.000 0.522 210 M N 3.309 122.976 119.600 0.112 0.000 2.393 210 M HA 0.557 5.037 4.480 0.000 0.000 0.316 210 M C -2.034 174.397 176.300 0.218 0.000 1.087 210 M CA -0.646 54.796 55.300 0.236 0.000 0.937 210 M CB 0.787 33.571 32.600 0.305 0.000 1.668 210 M HN 0.542 nan 8.290 nan 0.000 0.438 211 L N 3.162 124.535 121.223 0.250 0.000 2.330 211 L HA 0.898 5.239 4.340 0.000 0.000 0.271 211 L C 0.149 177.089 176.870 0.115 0.000 1.013 211 L CA -0.961 53.947 54.840 0.114 0.000 0.816 211 L CB 2.049 44.134 42.059 0.043 0.000 1.287 211 L HN 0.868 nan 8.230 nan 0.000 0.435 212 G N 0.817 109.541 108.800 -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 -0.114 119.667 119.950 -0.282 0.000 2.588 213 F HA 0.704 5.231 4.527 0.000 0.000 0.314 213 F C -0.102 175.486 175.800 -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 1.959 121.750 119.914 -0.204 0.000 2.841 214 V HA 0.896 5.016 4.120 0.000 0.000 0.310 214 V C -1.239 174.647 176.094 -0.346 0.000 1.090 214 V CA -0.261 61.750 62.300 -0.481 0.000 0.930 214 V CB 2.105 33.540 31.823 -0.647 0.000 1.014 214 V HN 0.922 nan 8.190 nan 0.000 0.425 215 S N 4.362 119.826 115.700 -0.393 0.000 2.596 215 S HA 0.903 5.373 4.470 0.000 0.000 0.270 215 S C -0.463 173.912 174.600 -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 1.799 nan 8.310 nan 0.000 0.467 216 A N 0.260 122.828 122.820 -0.420 0.000 2.340 216 A HA 0.644 4.964 4.320 0.000 0.000 0.268 216 A C 0.404 177.870 177.584 -0.196 0.000 1.100 216 A CA -0.524 51.231 52.037 -0.469 0.000 0.803 216 A CB -0.327 18.211 19.000 -0.769 0.000 1.043 216 A HN 0.980 nan 8.150 nan 0.000 0.488 217 C N 0.220 119.492 119.300 -0.046 0.000 2.480 217 C HA 0.195 4.655 4.460 0.000 0.000 0.344 217 C C 2.203 177.209 174.990 0.026 0.000 1.380 217 C CA 0.157 59.175 59.018 0.000 0.000 2.386 217 C CB 0.214 27.983 27.740 0.049 0.000 2.210 217 C HN 1.049 nan 8.230 nan 0.000 0.640 218 N N 0.254 118.960 118.700 0.011 0.000 2.571 218 N HA -0.111 4.629 4.740 0.000 0.000 0.189 218 N C 0.149 175.668 175.510 0.015 0.000 1.154 218 N CA 0.811 53.865 53.050 0.008 0.000 0.907 218 N CB -0.227 38.256 38.487 -0.008 0.000 0.977 218 N HN 0.789 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 -0.561 175.703 176.300 -0.059 0.000 1.133 219 D CA -0.620 53.361 54.000 -0.032 0.000 0.831 219 D CB -0.540 40.226 40.800 -0.056 0.000 0.962 219 D HN 0.185 nan 8.370 nan 0.000 0.502 220 F N 2.116 121.991 119.950 -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 -0.455 57.468 58.000 -0.129 0.000 1.087 220 F CB 1.401 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 4.168 119.793 115.700 -0.124 0.000 2.638 221 S HA 0.876 5.346 4.470 0.000 0.000 0.274 221 S C -1.076 173.567 174.600 0.072 0.000 1.157 221 S CA -0.622 57.590 58.200 0.019 0.000 0.826 221 S CB 1.461 64.656 63.200 -0.008 0.000 1.139 221 S HN 0.906 nan 8.310 nan 0.000 0.474 222 V N -1.416 118.533 119.914 0.057 0.000 3.040 222 V HA 0.992 5.112 4.120 0.000 0.000 0.312 222 V C -0.745 175.278 176.094 -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 2.111 122.594 120.500 -0.028 0.000 2.733 223 R HA 0.771 5.111 4.340 0.000 0.000 0.272 223 R C -1.189 175.168 176.300 0.095 0.000 1.029 223 R CA -1.129 54.964 56.100 -0.010 0.000 0.888 223 R CB 1.221 31.385 30.300 -0.226 0.000 1.251 223 R HN 1.715 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 0.365 55.178 54.840 -0.044 0.000 1.297 224 L CB -0.987 40.900 42.059 -0.287 0.000 1.732 224 L HN 0.784 nan 8.230 nan 0.000 0.855 225 L N 5.731 126.919 121.223 -0.058 0.000 2.514 225 L HA 0.468 4.808 4.340 0.000 0.000 0.280 225 L C 0.837 177.584 176.870 -0.204 0.000 1.223 225 L CA 1.291 55.930 54.840 -0.334 0.000 0.864 225 L CB 0.259 42.171 42.059 -0.244 0.000 1.118 225 L HN 0.830 nan 8.230 nan 0.000 0.494 226 R N 2.101 122.480 120.500 -0.200 0.000 2.734 226 R HA 0.511 4.851 4.340 0.000 0.000 0.271 226 R C -1.374 174.887 176.300 -0.065 0.000 1.021 226 R CA -0.996 55.042 56.100 -0.103 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 54.268 54.000 -0.055 0.000 0.917 227 D CB 1.886 42.673 40.800 -0.022 0.000 1.192 227 D HN 0.412 nan 8.370 nan 0.000 0.428 228 T N -0.969 113.370 114.554 -0.358 0.000 2.913 228 T HA 0.172 4.522 4.350 0.000 0.000 0.287 228 T C 1.364 175.967 174.700 -0.161 0.000 1.008 228 T CA -0.513 61.318 62.100 -0.448 0.000 1.067 228 T CB 0.793 69.129 68.868 -0.886 0.000 0.996 228 T HN 0.403 nan 8.240 nan 0.000 0.513 229 T N 0.262 114.791 114.554 -0.042 0.000 3.129 229 T HA 0.095 4.445 4.350 0.000 0.000 0.251 229 T C 1.176 175.973 174.700 0.162 0.000 1.117 229 T CA 0.550 62.694 62.100 0.074 0.000 1.034 229 T CB -0.449 68.486 68.868 0.112 0.000 0.968 229 T HN 0.812 nan 8.240 nan 0.000 0.526 230 H N -0.222 118.794 119.070 -0.091 0.000 2.543 230 H HA 0.478 5.034 4.556 0.000 0.000 0.269 230 H C -0.396 174.934 175.328 0.003 0.000 1.005 230 H CA -0.378 55.657 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 -0.749 175.394 176.117 0.043 0.000 1.219 231 I CA -0.451 60.890 61.300 0.068 0.000 1.030 231 I CB 1.881 39.929 38.000 0.081 0.000 1.259 231 I HN 0.025 nan 8.210 nan 0.000 0.423 232 S N 5.114 120.834 115.700 0.033 0.000 2.776 232 S HA 0.780 5.250 4.470 0.000 0.000 0.292 232 S C -1.217 173.396 174.600 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 0.692 120.503 119.800 0.017 0.000 2.284 233 Q HA 0.569 4.909 4.340 0.000 0.000 0.269 233 Q C -1.341 174.666 176.000 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 0.234 174.839 174.600 0.008 0.000 1.180 234 S CA -0.407 57.797 58.200 0.008 0.000 1.021 234 S CB 1.627 64.831 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