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 2qmy_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGKKVLIVYA HQEPKSFNGS LKNVAVDELS RQGCTVTVSD LYAMNFEPRA DATA SEQUENCE TDKDITGTLS NPEVFNYGVE THEAYKQRSL ASDITDEQKK VREADLVIFQ DATA SEQUENCE FPLYWFSVPA ILKGWMDRVL CQGFAFDIPG FYDSGLLQGK LALLSVTTGG DATA SEQUENCE TAEMYTKTGV NGDSRYFLWP LQHGTLHFCG FKVLAPQISF APEIASEEER DATA SEQUENCE KGMVAAWSQR LQTIWKEEPI PCTAHWHFGQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.463 177.584 -0.201 0.000 1.274 1 A CA 0.000 51.953 52.037 -0.140 0.000 0.836 1 A CB 0.000 18.936 19.000 -0.107 0.000 0.831 2 G N -0.243 108.460 108.800 -0.162 0.000 2.664 2 G HA2 0.505 4.466 3.960 0.001 0.000 0.242 2 G HA3 0.505 4.466 3.960 0.001 0.000 0.242 2 G C -0.561 174.194 174.900 -0.242 0.000 1.225 2 G CA 0.049 45.041 45.100 -0.181 0.000 0.849 2 G HN 0.590 nan 8.290 nan 0.000 0.581 3 K N 0.003 120.248 120.400 -0.258 0.000 2.508 3 K HA 0.378 4.699 4.320 0.001 0.000 0.260 3 K C -0.760 175.805 176.600 -0.058 0.000 0.949 3 K CA -0.730 55.398 56.287 -0.264 0.000 0.834 3 K CB 2.737 34.800 32.500 -0.728 0.000 1.365 3 K HN 0.503 nan 8.250 nan 0.000 0.437 4 K N 1.346 121.764 120.400 0.031 0.000 2.323 4 K HA 0.525 4.846 4.320 0.001 0.000 0.259 4 K C -0.675 176.022 176.600 0.162 0.000 0.947 4 K CA -0.815 55.523 56.287 0.085 0.000 0.819 4 K CB 1.951 34.492 32.500 0.069 0.000 1.109 4 K HN 0.182 nan 8.250 nan 0.000 0.429 5 V N 3.745 123.751 119.914 0.152 0.000 2.628 5 V HA 0.405 4.525 4.120 0.001 0.000 0.306 5 V C -0.916 175.216 176.094 0.062 0.000 1.045 5 V CA -1.065 61.319 62.300 0.140 0.000 0.905 5 V CB 1.722 33.631 31.823 0.142 0.000 0.997 5 V HN 0.558 nan 8.190 nan 0.000 0.436 6 L N 6.056 127.294 121.223 0.025 0.000 2.325 6 L HA 0.667 5.008 4.340 0.001 0.000 0.281 6 L C -0.732 176.050 176.870 -0.145 0.000 1.004 6 L CA 0.109 54.929 54.840 -0.034 0.000 0.823 6 L CB 1.191 43.249 42.059 -0.001 0.000 1.236 6 L HN 0.558 nan 8.230 nan 0.000 0.415 7 I N 6.025 126.511 120.570 -0.140 0.000 2.330 7 I HA 0.328 4.499 4.170 0.001 0.000 0.289 7 I C -0.566 175.402 176.117 -0.249 0.000 1.001 7 I CA -0.871 60.320 61.300 -0.181 0.000 1.193 7 I CB 1.674 39.624 38.000 -0.084 0.000 1.345 7 I HN 0.281 nan 8.210 nan 0.000 0.461 8 V N 7.327 126.964 119.914 -0.462 0.000 2.320 8 V HA 0.135 4.256 4.120 0.001 0.000 0.265 8 V C -0.451 175.514 176.094 -0.214 0.000 1.048 8 V CA -0.552 61.419 62.300 -0.547 0.000 0.865 8 V CB 0.365 31.501 31.823 -1.145 0.000 1.043 8 V HN 0.443 nan 8.190 nan 0.000 0.474 9 Y N 4.390 124.563 120.300 -0.212 0.000 2.320 9 Y HA 0.657 5.207 4.550 0.001 0.000 0.334 9 Y C 0.262 176.150 175.900 -0.020 0.000 1.055 9 Y CA -1.207 56.855 58.100 -0.063 0.000 1.143 9 Y CB 1.541 39.990 38.460 -0.018 0.000 1.193 9 Y HN 0.585 nan 8.280 nan 0.000 0.477 10 A N 6.523 129.118 122.820 -0.374 0.000 3.216 10 A HA 0.381 4.702 4.320 0.001 0.000 0.321 10 A C -1.556 175.958 177.584 -0.118 0.000 1.042 10 A CA -0.344 51.523 52.037 -0.283 0.000 0.838 10 A CB -0.203 18.669 19.000 -0.214 0.000 1.136 10 A HN 0.819 nan 8.150 nan 0.000 0.483 11 H N 0.464 119.265 119.070 -0.447 0.000 2.974 11 H HA 0.297 4.854 4.556 0.001 0.000 0.366 11 H C 0.027 175.123 175.328 -0.387 0.000 1.155 11 H CA -0.238 55.601 56.048 -0.348 0.000 1.186 11 H CB 1.958 31.542 29.762 -0.296 0.000 1.799 11 H HN 0.441 nan 8.280 nan 0.000 0.541 12 Q N 1.469 120.980 119.800 -0.482 0.000 2.245 12 Q HA -0.014 4.327 4.340 0.001 0.000 0.201 12 Q C 0.085 176.123 176.000 0.062 0.000 0.955 12 Q CA 0.778 56.367 55.803 -0.357 0.000 0.870 12 Q CB 0.442 28.846 28.738 -0.556 0.000 0.945 12 Q HN 0.354 nan 8.270 nan 0.000 0.461 13 E N 0.961 121.352 120.200 0.318 0.000 2.081 13 E HA 0.155 4.506 4.350 0.001 0.000 0.281 13 E C -2.106 174.551 176.600 0.095 0.000 0.986 13 E CA -2.674 53.820 56.400 0.156 0.000 0.796 13 E CB 1.080 30.857 29.700 0.127 0.000 1.085 13 E HN -0.131 nan 8.360 nan 0.000 0.398 14 P HA -0.120 nan 4.420 nan 0.000 0.221 14 P C -0.044 177.265 177.300 0.015 0.000 1.145 14 P CA 1.232 64.386 63.100 0.089 0.000 0.795 14 P CB 0.272 32.013 31.700 0.069 0.000 0.775 15 K N -0.595 119.807 120.400 0.002 0.000 2.387 15 K HA 0.126 4.447 4.320 0.001 0.000 0.198 15 K C 0.778 177.358 176.600 -0.034 0.000 1.022 15 K CA -0.044 56.236 56.287 -0.012 0.000 1.128 15 K CB 0.083 32.586 32.500 0.006 0.000 0.853 15 K HN 0.222 nan 8.250 nan 0.000 0.523 16 S N -0.334 115.299 115.700 -0.111 0.000 2.624 16 S HA 0.084 4.555 4.470 0.001 0.000 0.263 16 S C 0.912 175.463 174.600 -0.082 0.000 1.287 16 S CA -0.731 57.359 58.200 -0.183 0.000 0.990 16 S CB 0.436 63.198 63.200 -0.730 0.000 0.950 16 S HN 0.181 nan 8.310 nan 0.000 0.561 17 F N 1.651 121.510 119.950 -0.152 0.000 2.126 17 F HA -0.122 4.406 4.527 0.001 0.000 0.299 17 F C 2.234 177.977 175.800 -0.095 0.000 1.096 17 F CA 1.883 59.826 58.000 -0.095 0.000 1.255 17 F CB -0.702 38.255 39.000 -0.072 0.000 0.997 17 F HN 0.663 nan 8.300 nan 0.000 0.479 18 N N 0.214 118.877 118.700 -0.062 0.000 2.069 18 N HA -0.170 4.571 4.740 0.001 0.000 0.191 18 N C 2.119 177.638 175.510 0.015 0.000 1.031 18 N CA 1.449 54.483 53.050 -0.028 0.000 0.852 18 N CB -0.874 37.695 38.487 0.138 0.000 1.018 18 N HN 0.450 nan 8.380 nan 0.000 0.423 19 G N 0.286 109.092 108.800 0.010 0.000 2.450 19 G HA2 -0.203 3.757 3.960 0.001 0.000 0.220 19 G HA3 -0.203 3.757 3.960 0.001 0.000 0.220 19 G C 1.757 176.565 174.900 -0.154 0.000 1.130 19 G CA 0.815 45.890 45.100 -0.041 0.000 0.760 19 G HN 0.241 nan 8.290 nan 0.000 0.557 20 S N 0.224 115.821 115.700 -0.173 0.000 2.371 20 S HA 0.043 4.514 4.470 0.001 0.000 0.224 20 S C 2.292 176.779 174.600 -0.189 0.000 1.029 20 S CA 0.630 58.718 58.200 -0.188 0.000 0.978 20 S CB -0.198 62.867 63.200 -0.226 0.000 0.833 20 S HN 0.324 nan 8.310 nan 0.000 0.466 21 L N 1.398 122.457 121.223 -0.274 0.000 2.131 21 L HA -0.081 4.260 4.340 0.001 0.000 0.210 21 L C 2.679 179.599 176.870 0.084 0.000 1.092 21 L CA 1.046 55.814 54.840 -0.119 0.000 0.759 21 L CB -0.439 41.383 42.059 -0.396 0.000 0.903 21 L HN 0.213 nan 8.230 nan 0.000 0.435 22 K N 0.549 120.913 120.400 -0.059 0.000 2.062 22 K HA -0.140 4.181 4.320 0.001 0.000 0.205 22 K C 1.719 178.243 176.600 -0.127 0.000 1.051 22 K CA 1.310 57.532 56.287 -0.109 0.000 0.941 22 K CB -0.090 32.158 32.500 -0.420 0.000 0.719 22 K HN 0.291 nan 8.250 nan 0.000 0.440 23 N N 0.852 119.463 118.700 -0.148 0.000 2.244 23 N HA -0.110 4.630 4.740 0.001 0.000 0.183 23 N C 1.882 177.341 175.510 -0.086 0.000 1.016 23 N CA 0.779 53.756 53.050 -0.121 0.000 0.866 23 N CB -0.267 38.153 38.487 -0.113 0.000 0.980 23 N HN -0.024 nan 8.380 nan 0.000 0.430 24 V N 1.437 121.316 119.914 -0.059 0.000 2.307 24 V HA -0.179 3.942 4.120 0.001 0.000 0.245 24 V C 2.404 178.410 176.094 -0.146 0.000 1.045 24 V CA 1.823 64.081 62.300 -0.071 0.000 1.024 24 V CB -0.958 30.864 31.823 -0.002 0.000 0.651 24 V HN 0.282 nan 8.190 nan 0.000 0.449 25 A N -0.283 122.457 122.820 -0.133 0.000 1.902 25 A HA -0.169 4.152 4.320 0.001 0.000 0.217 25 A C 2.379 179.875 177.584 -0.147 0.000 1.181 25 A CA 2.090 53.991 52.037 -0.226 0.000 0.623 25 A CB -0.716 18.235 19.000 -0.082 0.000 0.818 25 A HN 0.339 nan 8.150 nan 0.000 0.443 26 V N 0.687 120.541 119.914 -0.099 0.000 2.343 26 V HA -0.248 3.873 4.120 0.001 0.000 0.247 26 V C 2.135 178.185 176.094 -0.074 0.000 1.051 26 V CA 2.303 64.555 62.300 -0.080 0.000 1.036 26 V CB -0.768 31.006 31.823 -0.082 0.000 0.654 26 V HN 0.523 nan 8.190 nan 0.000 0.451 27 D N -0.475 119.875 120.400 -0.084 0.000 2.103 27 D HA -0.140 4.501 4.640 0.001 0.000 0.199 27 D C 2.175 178.429 176.300 -0.076 0.000 0.978 27 D CA 1.325 55.282 54.000 -0.071 0.000 0.829 27 D CB -0.150 40.609 40.800 -0.069 0.000 0.981 27 D HN 0.437 nan 8.370 nan 0.000 0.464 28 E N 1.202 121.334 120.200 -0.113 0.000 2.007 28 E HA -0.102 4.248 4.350 0.001 0.000 0.194 28 E C 2.321 178.873 176.600 -0.080 0.000 0.999 28 E CA 0.852 57.180 56.400 -0.120 0.000 0.811 28 E CB -0.614 28.962 29.700 -0.207 0.000 0.762 28 E HN 0.194 nan 8.360 nan 0.000 0.450 29 L N 0.293 121.464 121.223 -0.087 0.000 2.043 29 L HA -0.212 4.129 4.340 0.001 0.000 0.212 29 L C 2.720 179.603 176.870 0.021 0.000 1.075 29 L CA 1.623 56.461 54.840 -0.003 0.000 0.752 29 L CB -0.715 41.341 42.059 -0.004 0.000 0.891 29 L HN 0.190 nan 8.230 nan 0.000 0.432 30 S N -0.425 115.269 115.700 -0.011 0.000 2.399 30 S HA -0.197 4.274 4.470 0.001 0.000 0.231 30 S C 2.189 176.783 174.600 -0.009 0.000 1.022 30 S CA 1.054 59.249 58.200 -0.008 0.000 0.983 30 S CB -0.177 63.010 63.200 -0.021 0.000 0.803 30 S HN 0.303 nan 8.310 nan 0.000 0.480 31 R N 0.266 120.756 120.500 -0.018 0.000 2.115 31 R HA 0.010 4.351 4.340 0.001 0.000 0.230 31 R C 2.248 178.545 176.300 -0.006 0.000 1.111 31 R CA 1.429 57.519 56.100 -0.017 0.000 0.976 31 R CB -0.190 30.094 30.300 -0.027 0.000 0.870 31 R HN 0.576 nan 8.270 nan 0.000 0.445 32 Q N -1.357 118.448 119.800 0.009 0.000 2.369 32 Q HA 0.033 4.374 4.340 0.001 0.000 0.206 32 Q C 0.861 176.866 176.000 0.008 0.000 0.963 32 Q CA 0.820 56.638 55.803 0.025 0.000 0.894 32 Q CB 0.557 29.344 28.738 0.083 0.000 0.965 32 Q HN 0.618 nan 8.270 nan 0.000 0.475 33 G N -0.144 108.658 108.800 0.003 0.000 2.163 33 G HA2 -0.227 3.734 3.960 0.001 0.000 0.213 33 G HA3 -0.227 3.734 3.960 0.001 0.000 0.213 33 G C 0.110 175.002 174.900 -0.015 0.000 0.991 33 G CA -0.320 44.773 45.100 -0.013 0.000 0.653 33 G HN 0.331 nan 8.290 nan 0.000 0.518 34 C N 1.311 120.620 119.300 0.014 0.000 2.604 34 C HA 0.617 5.078 4.460 0.001 0.000 0.396 34 C C 1.238 176.245 174.990 0.028 0.000 1.282 34 C CA 0.222 59.258 59.018 0.030 0.000 2.292 34 C CB 0.770 28.595 27.740 0.142 0.000 2.633 34 C HN 0.492 nan 8.230 nan 0.000 0.620 35 T N 2.750 117.320 114.554 0.026 0.000 2.729 35 T HA 0.407 4.758 4.350 0.001 0.000 0.296 35 T C -0.035 174.692 174.700 0.045 0.000 0.928 35 T CA -0.034 62.081 62.100 0.026 0.000 1.045 35 T CB 0.267 69.147 68.868 0.019 0.000 0.902 35 T HN 0.461 nan 8.240 nan 0.000 0.500 36 V N 3.751 123.684 119.914 0.030 0.000 2.769 36 V HA 0.730 4.851 4.120 0.001 0.000 0.312 36 V C 0.211 176.315 176.094 0.016 0.000 1.058 36 V CA -0.703 61.612 62.300 0.025 0.000 0.952 36 V CB 2.333 34.159 31.823 0.005 0.000 1.019 36 V HN 0.902 nan 8.190 nan 0.000 0.445 37 T N 2.077 116.638 114.554 0.011 0.000 2.993 37 T HA 0.545 4.896 4.350 0.001 0.000 0.312 37 T C -1.063 173.631 174.700 -0.010 0.000 1.115 37 T CA -0.402 61.704 62.100 0.011 0.000 1.027 37 T CB 1.823 70.711 68.868 0.033 0.000 1.116 37 T HN 0.361 nan 8.240 nan 0.000 0.464 38 V N 2.238 122.146 119.914 -0.010 0.000 2.495 38 V HA 0.568 4.688 4.120 0.001 0.000 0.298 38 V C -0.008 176.090 176.094 0.006 0.000 1.031 38 V CA -0.687 61.599 62.300 -0.024 0.000 0.871 38 V CB 2.052 33.848 31.823 -0.045 0.000 0.988 38 V HN 0.937 nan 8.190 nan 0.000 0.432 39 S N 2.995 118.686 115.700 -0.014 0.000 2.512 39 S HA 0.188 4.659 4.470 0.001 0.000 0.291 39 S C -0.200 174.422 174.600 0.037 0.000 1.151 39 S CA -0.403 57.797 58.200 -0.001 0.000 1.120 39 S CB -0.034 63.118 63.200 -0.080 0.000 1.029 39 S HN 0.822 nan 8.310 nan 0.000 0.485 40 D N 4.406 124.886 120.400 0.134 0.000 2.435 40 D HA 0.107 4.748 4.640 0.001 0.000 0.230 40 D C 1.373 177.759 176.300 0.143 0.000 1.215 40 D CA -0.224 53.934 54.000 0.263 0.000 0.947 40 D CB 0.229 41.216 40.800 0.311 0.000 1.048 40 D HN 0.427 nan 8.370 nan 0.000 0.512 41 L N 3.062 124.289 121.223 0.006 0.000 1.997 41 L HA -0.284 4.057 4.340 0.001 0.000 0.216 41 L C 1.794 178.665 176.870 0.002 0.000 1.074 41 L CA 1.341 56.144 54.840 -0.062 0.000 0.763 41 L CB -0.760 41.120 42.059 -0.298 0.000 0.890 41 L HN 0.444 nan 8.230 nan 0.000 0.434 42 Y N 0.148 120.474 120.300 0.043 0.000 2.181 42 Y HA -0.202 4.349 4.550 0.002 0.000 0.288 42 Y C 2.721 178.675 175.900 0.089 0.000 1.146 42 Y CA 1.273 59.406 58.100 0.056 0.000 1.164 42 Y CB -0.761 37.703 38.460 0.007 0.000 0.982 42 Y HN 0.132 nan 8.280 nan 0.000 0.515 43 A N -0.306 122.671 122.820 0.262 0.000 2.019 43 A HA -0.181 4.140 4.320 0.001 0.000 0.219 43 A C 2.012 179.692 177.584 0.161 0.000 1.164 43 A CA 1.779 53.933 52.037 0.195 0.000 0.644 43 A CB -0.763 18.348 19.000 0.186 0.000 0.805 43 A HN 0.510 nan 8.150 nan 0.000 0.449 44 M N -1.390 118.312 119.600 0.170 0.000 2.502 44 M HA 0.127 4.608 4.480 0.001 0.000 0.243 44 M C 0.591 176.984 176.300 0.155 0.000 1.130 44 M CA 0.260 55.659 55.300 0.166 0.000 1.055 44 M CB -0.191 32.538 32.600 0.216 0.000 1.457 44 M HN 0.552 nan 8.290 nan 0.000 0.488 45 N N 1.477 120.269 118.700 0.154 0.000 2.725 45 N HA -0.215 4.525 4.740 0.001 0.000 0.251 45 N C -0.682 174.890 175.510 0.105 0.000 1.031 45 N CA -0.275 52.848 53.050 0.122 0.000 0.720 45 N CB -0.605 37.934 38.487 0.086 0.000 0.930 45 N HN 0.296 nan 8.380 nan 0.000 0.543 46 F N 1.765 121.722 119.950 0.012 0.000 2.602 46 F HA 0.025 4.553 4.527 0.001 0.000 0.385 46 F C 0.916 176.724 175.800 0.013 0.000 1.063 46 F CA 0.106 58.121 58.000 0.024 0.000 1.233 46 F CB 0.506 39.530 39.000 0.039 0.000 1.067 46 F HN 0.168 nan 8.300 nan 0.000 0.564 47 E N 8.440 128.259 120.200 -0.636 0.000 2.328 47 E HA 0.146 4.496 4.350 0.001 0.000 0.265 47 E C -2.227 174.230 176.600 -0.238 0.000 1.057 47 E CA -1.865 54.312 56.400 -0.372 0.000 0.916 47 E CB 0.980 30.456 29.700 -0.373 0.000 0.993 47 E HN 0.311 nan 8.360 nan 0.000 0.446 48 P HA 0.066 nan 4.420 nan 0.000 0.228 48 P C -0.559 176.759 177.300 0.029 0.000 1.166 48 P CA 0.334 63.500 63.100 0.109 0.000 0.812 48 P CB 0.397 32.155 31.700 0.096 0.000 0.857 49 R N 0.808 121.292 120.500 -0.026 0.000 2.389 49 R HA 0.503 4.844 4.340 0.001 0.000 0.295 49 R C 0.121 176.357 176.300 -0.106 0.000 1.075 49 R CA -0.364 55.700 56.100 -0.060 0.000 1.005 49 R CB 0.421 30.691 30.300 -0.049 0.000 0.987 49 R HN -0.005 nan 8.270 nan 0.000 0.452 50 A N 2.831 125.518 122.820 -0.222 0.000 2.316 50 A HA 0.364 4.685 4.320 0.001 0.000 0.311 50 A C 0.250 177.655 177.584 -0.298 0.000 1.339 50 A CA -0.344 51.384 52.037 -0.515 0.000 0.960 50 A CB 0.304 18.626 19.000 -1.129 0.000 1.152 50 A HN 0.817 nan 8.150 nan 0.000 0.547 51 T N -1.318 113.261 114.554 0.043 0.000 2.804 51 T HA 0.483 4.834 4.350 0.001 0.000 0.290 51 T C 0.371 175.219 174.700 0.246 0.000 1.099 51 T CA 0.077 62.258 62.100 0.135 0.000 1.011 51 T CB 1.127 69.990 68.868 -0.008 0.000 1.291 51 T HN 0.416 nan 8.240 nan 0.000 0.523 52 D N -0.293 119.988 120.400 -0.198 0.000 2.350 52 D HA -0.050 4.591 4.640 0.001 0.000 0.216 52 D C 1.270 177.518 176.300 -0.086 0.000 0.968 52 D CA 0.707 54.467 54.000 -0.400 0.000 0.894 52 D CB -0.303 39.953 40.800 -0.906 0.000 0.909 52 D HN 0.634 nan 8.370 nan 0.000 0.520 53 K N -0.171 120.207 120.400 -0.037 0.000 2.555 53 K HA -0.016 4.305 4.320 0.001 0.000 0.193 53 K C 0.488 177.105 176.600 0.028 0.000 1.032 53 K CA 0.520 56.797 56.287 -0.016 0.000 1.004 53 K CB 0.249 32.731 32.500 -0.030 0.000 0.804 53 K HN 0.152 nan 8.250 nan 0.000 0.496 54 D N 0.238 120.698 120.400 0.100 0.000 2.349 54 D HA 0.042 4.683 4.640 0.001 0.000 0.215 54 D C -0.118 176.216 176.300 0.058 0.000 1.016 54 D CA 0.536 54.597 54.000 0.100 0.000 0.870 54 D CB 0.325 41.252 40.800 0.213 0.000 0.917 54 D HN 0.065 nan 8.370 nan 0.000 0.524 55 I N -0.135 120.471 120.570 0.061 0.000 2.433 55 I HA 0.133 4.304 4.170 0.001 0.000 0.292 55 I C 1.315 177.445 176.117 0.022 0.000 1.001 55 I CA -0.228 61.097 61.300 0.041 0.000 1.119 55 I CB 2.290 40.336 38.000 0.077 0.000 1.289 55 I HN -0.356 nan 8.210 nan 0.000 0.438 56 T N 2.694 117.253 114.554 0.008 0.000 3.033 56 T HA 0.180 4.531 4.350 0.001 0.000 0.248 56 T C 1.049 175.748 174.700 -0.002 0.000 1.040 56 T CA 0.539 62.638 62.100 -0.001 0.000 1.133 56 T CB 0.048 68.912 68.868 -0.007 0.000 0.895 56 T HN 0.753 nan 8.240 nan 0.000 0.465 57 G N 1.456 110.255 108.800 -0.002 0.000 2.516 57 G HA2 0.373 4.334 3.960 0.001 0.000 0.276 57 G HA3 0.373 4.334 3.960 0.001 0.000 0.276 57 G C -0.279 174.624 174.900 0.005 0.000 1.390 57 G CA -0.499 44.599 45.100 -0.004 0.000 1.050 57 G HN 0.240 nan 8.290 nan 0.000 0.519 58 T N 0.553 115.109 114.554 0.002 0.000 2.930 58 T HA 0.278 4.629 4.350 0.001 0.000 0.306 58 T C 0.450 175.162 174.700 0.020 0.000 1.045 58 T CA 0.040 62.145 62.100 0.009 0.000 1.134 58 T CB 0.634 69.503 68.868 0.003 0.000 0.961 58 T HN 0.232 nan 8.240 nan 0.000 0.545 59 L N 2.519 123.766 121.223 0.040 0.000 2.349 59 L HA 0.191 4.532 4.340 0.001 0.000 0.275 59 L C 1.729 178.621 176.870 0.037 0.000 1.115 59 L CA -0.489 54.390 54.840 0.065 0.000 0.820 59 L CB 0.852 42.988 42.059 0.129 0.000 1.135 59 L HN 0.709 nan 8.230 nan 0.000 0.445 60 S N 1.325 117.036 115.700 0.018 0.000 2.370 60 S HA -0.156 4.315 4.470 0.001 0.000 0.226 60 S C 0.898 175.504 174.600 0.011 0.000 1.033 60 S CA 1.470 59.669 58.200 -0.001 0.000 1.011 60 S CB -0.224 62.962 63.200 -0.023 0.000 0.852 60 S HN 0.704 nan 8.310 nan 0.000 0.457 61 N N 0.717 119.433 118.700 0.026 0.000 2.746 61 N HA 0.252 4.993 4.740 0.001 0.000 0.250 61 N C -2.280 173.274 175.510 0.073 0.000 1.146 61 N CA -2.120 50.951 53.050 0.035 0.000 0.828 61 N CB 1.394 39.892 38.487 0.019 0.000 1.158 61 N HN 0.015 nan 8.380 nan 0.000 0.519 62 P HA -0.094 nan 4.420 nan 0.000 0.230 62 P C 0.809 178.153 177.300 0.074 0.000 1.158 62 P CA 0.805 63.951 63.100 0.076 0.000 0.769 62 P CB 0.848 32.575 31.700 0.045 0.000 0.807 63 E N 0.275 120.512 120.200 0.061 0.000 2.021 63 E HA -0.006 4.345 4.350 0.001 0.000 0.189 63 E C -0.047 176.597 176.600 0.074 0.000 0.980 63 E CA 0.811 57.243 56.400 0.054 0.000 0.803 63 E CB 0.271 29.994 29.700 0.037 0.000 0.766 63 E HN -0.030 nan 8.360 nan 0.000 0.449 64 V N 2.185 122.146 119.914 0.078 0.000 2.357 64 V HA 0.202 4.323 4.120 0.001 0.000 0.284 64 V C -0.560 175.611 176.094 0.129 0.000 1.018 64 V CA -0.620 61.735 62.300 0.092 0.000 0.841 64 V CB 0.919 32.772 31.823 0.051 0.000 0.991 64 V HN 0.185 nan 8.190 nan 0.000 0.437 65 F N 5.693 125.660 119.950 0.028 0.000 2.445 65 F HA 0.432 4.960 4.527 0.001 0.000 0.359 65 F C 0.383 176.216 175.800 0.055 0.000 1.101 65 F CA -0.072 57.951 58.000 0.038 0.000 1.177 65 F CB 0.536 39.564 39.000 0.046 0.000 1.110 65 F HN 0.542 nan 8.300 nan 0.000 0.522 66 N N 6.227 124.512 118.700 -0.692 0.000 2.524 66 N HA 0.016 4.757 4.740 0.001 0.000 0.261 66 N C 0.371 175.430 175.510 -0.752 0.000 0.998 66 N CA -0.335 52.400 53.050 -0.524 0.000 0.915 66 N CB 0.565 38.914 38.487 -0.229 0.000 1.187 66 N HN 0.815 nan 8.380 nan 0.000 0.507 67 Y N 3.987 123.831 120.300 -0.761 0.000 2.081 67 Y HA -0.149 4.402 4.550 0.002 0.000 0.280 67 Y C 2.094 177.873 175.900 -0.203 0.000 1.163 67 Y CA 2.758 60.592 58.100 -0.443 0.000 1.135 67 Y CB -0.423 37.974 38.460 -0.104 0.000 0.970 67 Y HN 0.654 nan 8.280 nan 0.000 0.498 68 G N -0.768 108.006 108.800 -0.044 0.000 2.491 68 G HA2 -0.284 3.677 3.960 0.001 0.000 0.218 68 G HA3 -0.284 3.677 3.960 0.001 0.000 0.218 68 G C 1.774 176.619 174.900 -0.091 0.000 1.180 68 G CA 1.669 46.746 45.100 -0.038 0.000 0.774 68 G HN 0.377 nan 8.290 nan 0.000 0.562 69 V N 0.657 120.509 119.914 -0.102 0.000 2.295 69 V HA -0.124 3.997 4.120 0.001 0.000 0.246 69 V C 2.860 178.891 176.094 -0.104 0.000 1.049 69 V CA 2.053 64.316 62.300 -0.061 0.000 1.024 69 V CB -0.351 31.427 31.823 -0.076 0.000 0.648 69 V HN 0.294 nan 8.190 nan 0.000 0.447 70 E N 0.636 120.704 120.200 -0.219 0.000 2.118 70 E HA -0.192 4.159 4.350 0.001 0.000 0.195 70 E C 2.405 178.911 176.600 -0.157 0.000 0.992 70 E CA 2.025 58.319 56.400 -0.177 0.000 0.804 70 E CB -0.667 28.914 29.700 -0.198 0.000 0.741 70 E HN 0.833 nan 8.360 nan 0.000 0.458 71 T N -2.374 112.012 114.554 -0.280 0.000 2.985 71 T HA -0.105 4.246 4.350 0.001 0.000 0.266 71 T C 1.904 176.593 174.700 -0.019 0.000 1.076 71 T CA 1.291 63.251 62.100 -0.234 0.000 1.135 71 T CB -0.363 68.227 68.868 -0.464 0.000 0.890 71 T HN 0.348 nan 8.240 nan 0.000 0.480 72 H N 0.699 119.692 119.070 -0.128 0.000 2.299 72 H HA -0.045 4.511 4.556 0.001 0.000 0.302 72 H C 2.494 177.823 175.328 0.003 0.000 1.078 72 H CA 1.470 57.478 56.048 -0.066 0.000 1.323 72 H CB 0.065 29.773 29.762 -0.091 0.000 1.381 72 H HN 0.361 nan 8.280 nan 0.000 0.498 73 E N 0.821 120.986 120.200 -0.059 0.000 2.106 73 E HA -0.087 4.263 4.350 0.001 0.000 0.192 73 E C 2.179 178.749 176.600 -0.050 0.000 0.984 73 E CA 1.229 57.551 56.400 -0.129 0.000 0.806 73 E CB -0.352 29.279 29.700 -0.115 0.000 0.750 73 E HN 0.530 nan 8.360 nan 0.000 0.458 74 A N -0.411 122.402 122.820 -0.012 0.000 1.930 74 A HA -0.172 4.149 4.320 0.001 0.000 0.217 74 A C 2.189 179.785 177.584 0.021 0.000 1.175 74 A CA 1.503 53.538 52.037 -0.003 0.000 0.627 74 A CB -0.953 18.045 19.000 -0.004 0.000 0.815 74 A HN 0.516 nan 8.150 nan 0.000 0.443 75 Y N 0.835 121.113 120.300 -0.035 0.000 2.181 75 Y HA -0.155 4.396 4.550 0.001 0.000 0.288 75 Y C 2.111 178.007 175.900 -0.006 0.000 1.146 75 Y CA 2.193 60.285 58.100 -0.014 0.000 1.164 75 Y CB -0.194 38.279 38.460 0.022 0.000 0.982 75 Y HN 0.265 nan 8.280 nan 0.000 0.515 76 K N -0.596 119.749 120.400 -0.091 0.000 2.155 76 K HA -0.120 4.201 4.320 0.001 0.000 0.203 76 K C 1.821 178.318 176.600 -0.173 0.000 1.052 76 K CA 1.065 57.251 56.287 -0.169 0.000 0.948 76 K CB -0.032 32.424 32.500 -0.073 0.000 0.728 76 K HN 0.305 nan 8.250 nan 0.000 0.448 77 Q N 0.377 120.100 119.800 -0.128 0.000 2.392 77 Q HA 0.094 4.435 4.340 0.001 0.000 0.203 77 Q C -0.347 175.587 176.000 -0.110 0.000 0.917 77 Q CA 0.178 55.919 55.803 -0.102 0.000 0.939 77 Q CB 0.567 29.262 28.738 -0.071 0.000 1.063 77 Q HN 0.208 nan 8.270 nan 0.000 0.516 78 R N 0.145 120.554 120.500 -0.152 0.000 3.423 78 R HA -0.109 4.232 4.340 0.001 0.000 0.271 78 R C 0.043 176.299 176.300 -0.074 0.000 1.093 78 R CA 0.783 56.801 56.100 -0.137 0.000 0.730 78 R CB -2.716 27.508 30.300 -0.126 0.000 1.190 78 R HN 0.261 nan 8.270 nan 0.000 0.437 79 S N -1.268 114.400 115.700 -0.052 0.000 2.651 79 S HA 0.340 4.811 4.470 0.001 0.000 0.246 79 S C 0.581 175.174 174.600 -0.012 0.000 1.039 79 S CA -0.722 57.461 58.200 -0.029 0.000 1.013 79 S CB 0.471 63.657 63.200 -0.024 0.000 0.861 79 S HN 0.245 nan 8.310 nan 0.000 0.485 80 L N 1.721 122.940 121.223 -0.007 0.000 2.439 80 L HA 0.668 5.008 4.340 0.001 0.000 0.259 80 L C 0.894 177.764 176.870 0.000 0.000 1.129 80 L CA -0.844 54.001 54.840 0.008 0.000 0.803 80 L CB 0.650 42.728 42.059 0.032 0.000 1.161 80 L HN 0.362 nan 8.230 nan 0.000 0.462 81 A N 0.548 123.370 122.820 0.003 0.000 2.477 81 A HA 0.183 4.503 4.320 0.001 0.000 0.246 81 A C 1.240 178.819 177.584 -0.008 0.000 1.078 81 A CA 0.257 52.291 52.037 -0.006 0.000 0.770 81 A CB 0.376 19.369 19.000 -0.012 0.000 1.011 81 A HN 0.912 nan 8.150 nan 0.000 0.494 82 S N 1.565 117.261 115.700 -0.007 0.000 2.387 82 S HA -0.250 4.221 4.470 0.001 0.000 0.230 82 S C 1.319 175.926 174.600 0.012 0.000 1.035 82 S CA 1.637 59.837 58.200 0.000 0.000 1.014 82 S CB -0.556 62.646 63.200 0.003 0.000 0.836 82 S HN 0.881 nan 8.310 nan 0.000 0.466 83 D N 1.787 122.190 120.400 0.006 0.000 2.218 83 D HA -0.098 4.543 4.640 0.001 0.000 0.204 83 D C 1.833 178.179 176.300 0.077 0.000 0.976 83 D CA 0.926 54.947 54.000 0.036 0.000 0.853 83 D CB -0.547 40.227 40.800 -0.042 0.000 0.939 83 D HN 0.563 nan 8.370 nan 0.000 0.481 84 I N 1.038 121.621 120.570 0.021 0.000 2.277 84 I HA -0.186 3.985 4.170 0.001 0.000 0.243 84 I C 2.530 178.611 176.117 -0.059 0.000 1.094 84 I CA 1.578 62.878 61.300 -0.001 0.000 1.393 84 I CB -0.477 37.513 38.000 -0.017 0.000 1.078 84 I HN 0.123 nan 8.210 nan 0.000 0.417 85 T N -2.201 112.326 114.554 -0.044 0.000 2.881 85 T HA -0.158 4.193 4.350 0.001 0.000 0.270 85 T C 1.462 176.137 174.700 -0.042 0.000 1.068 85 T CA 1.216 63.277 62.100 -0.065 0.000 1.131 85 T CB -0.416 68.435 68.868 -0.028 0.000 0.871 85 T HN 0.180 nan 8.240 nan 0.000 0.479 86 D N 1.275 121.681 120.400 0.011 0.000 2.144 86 D HA -0.064 4.577 4.640 0.001 0.000 0.199 86 D C 2.344 178.687 176.300 0.071 0.000 0.984 86 D CA 0.901 54.930 54.000 0.049 0.000 0.834 86 D CB -0.129 40.719 40.800 0.080 0.000 0.955 86 D HN 0.441 nan 8.370 nan 0.000 0.465 87 E N 0.743 120.987 120.200 0.073 0.000 2.072 87 E HA -0.106 4.245 4.350 0.001 0.000 0.190 87 E C 2.143 178.767 176.600 0.041 0.000 0.982 87 E CA 0.513 56.988 56.400 0.124 0.000 0.803 87 E CB -0.276 29.490 29.700 0.110 0.000 0.755 87 E HN 0.487 nan 8.360 nan 0.000 0.453 88 Q N 0.622 120.304 119.800 -0.196 0.000 2.181 88 Q HA -0.167 4.173 4.340 0.001 0.000 0.205 88 Q C 2.026 178.014 176.000 -0.021 0.000 0.980 88 Q CA 1.200 56.729 55.803 -0.457 0.000 0.862 88 Q CB -0.115 27.914 28.738 -1.182 0.000 0.905 88 Q HN -0.004 nan 8.270 nan 0.000 0.429 89 K N 1.072 121.485 120.400 0.022 0.000 2.057 89 K HA -0.121 4.200 4.320 0.001 0.000 0.207 89 K C 1.806 178.497 176.600 0.152 0.000 1.049 89 K CA 1.306 57.653 56.287 0.101 0.000 0.931 89 K CB 0.113 32.656 32.500 0.071 0.000 0.714 89 K HN 0.077 nan 8.250 nan 0.000 0.440 90 K N -0.264 120.232 120.400 0.160 0.000 2.057 90 K HA -0.077 4.244 4.320 0.001 0.000 0.206 90 K C 1.957 178.698 176.600 0.235 0.000 1.050 90 K CA 1.365 57.760 56.287 0.179 0.000 0.935 90 K CB -0.160 32.450 32.500 0.182 0.000 0.715 90 K HN -0.077 nan 8.250 nan 0.000 0.439 91 V N 1.518 121.631 119.914 0.331 0.000 2.358 91 V HA -0.216 3.905 4.120 0.001 0.000 0.246 91 V C 2.429 178.738 176.094 0.359 0.000 1.047 91 V CA 1.577 64.132 62.300 0.425 0.000 1.035 91 V CB -0.498 31.692 31.823 0.611 0.000 0.658 91 V HN 0.303 nan 8.190 nan 0.000 0.452 92 R N 0.473 121.205 120.500 0.386 0.000 2.083 92 R HA -0.185 4.155 4.340 0.001 0.000 0.237 92 R C 2.063 178.464 176.300 0.169 0.000 1.137 92 R CA 1.977 58.244 56.100 0.278 0.000 0.951 92 R CB -0.137 30.369 30.300 0.343 0.000 0.851 92 R HN 0.649 nan 8.270 nan 0.000 0.434 93 E N -0.123 120.173 120.200 0.160 0.000 2.502 93 E HA 0.092 4.442 4.350 0.001 0.000 0.194 93 E C -0.113 176.557 176.600 0.117 0.000 1.062 93 E CA -0.009 56.460 56.400 0.114 0.000 0.867 93 E CB 0.480 30.238 29.700 0.097 0.000 0.888 93 E HN 0.299 nan 8.360 nan 0.000 0.510 94 A N 1.382 124.296 122.820 0.155 0.000 2.354 94 A HA 0.097 4.418 4.320 0.001 0.000 0.269 94 A C 0.366 178.058 177.584 0.179 0.000 1.109 94 A CA -0.443 51.695 52.037 0.169 0.000 0.800 94 A CB 0.557 19.678 19.000 0.201 0.000 1.045 94 A HN -0.031 nan 8.150 nan 0.000 0.489 95 D N 0.117 120.634 120.400 0.195 0.000 2.323 95 D HA 0.110 4.751 4.640 0.001 0.000 0.218 95 D C -0.146 176.338 176.300 0.307 0.000 0.973 95 D CA 0.804 54.938 54.000 0.224 0.000 0.890 95 D CB 0.368 41.285 40.800 0.195 0.000 1.011 95 D HN 0.369 nan 8.370 nan 0.000 0.499 96 L N 0.905 122.311 121.223 0.305 0.000 2.408 96 L HA 0.433 4.774 4.340 0.001 0.000 0.268 96 L C -1.506 175.438 176.870 0.124 0.000 0.986 96 L CA -0.764 54.203 54.840 0.213 0.000 0.820 96 L CB 2.397 44.525 42.059 0.115 0.000 1.303 96 L HN -0.341 nan 8.230 nan 0.000 0.411 97 V N 6.370 126.320 119.914 0.061 0.000 2.443 97 V HA 0.520 4.640 4.120 0.001 0.000 0.293 97 V C -0.125 175.851 176.094 -0.198 0.000 1.021 97 V CA -0.357 61.881 62.300 -0.104 0.000 0.848 97 V CB 1.519 33.269 31.823 -0.120 0.000 0.998 97 V HN 0.653 nan 8.190 nan 0.000 0.424 98 I N 4.776 125.194 120.570 -0.253 0.000 2.377 98 I HA 0.495 4.666 4.170 0.001 0.000 0.293 98 I C -0.951 174.969 176.117 -0.329 0.000 0.987 98 I CA -0.324 60.898 61.300 -0.130 0.000 1.185 98 I CB 1.697 39.704 38.000 0.013 0.000 1.341 98 I HN 0.419 nan 8.210 nan 0.000 0.455 99 F N 4.289 124.230 119.950 -0.015 0.000 2.388 99 F HA 0.370 4.898 4.527 0.001 0.000 0.358 99 F C 0.224 176.121 175.800 0.162 0.000 1.122 99 F CA -0.616 57.395 58.000 0.017 0.000 1.056 99 F CB 1.410 40.415 39.000 0.008 0.000 1.155 99 F HN 0.350 nan 8.300 nan 0.000 0.461 100 Q N 5.778 125.742 119.800 0.274 0.000 2.372 100 Q HA 0.570 4.911 4.340 0.001 0.000 0.259 100 Q C -1.515 174.671 176.000 0.310 0.000 0.993 100 Q CA -0.484 55.450 55.803 0.219 0.000 0.854 100 Q CB 0.651 29.528 28.738 0.231 0.000 1.231 100 Q HN 0.492 nan 8.270 nan 0.000 0.462 101 F N 1.887 121.832 119.950 -0.008 0.000 2.719 101 F HA 0.831 5.358 4.527 0.001 0.000 0.309 101 F C -3.077 172.696 175.800 -0.046 0.000 1.138 101 F CA -2.398 55.572 58.000 -0.049 0.000 0.943 101 F CB 1.101 40.038 39.000 -0.105 0.000 1.304 101 F HN 0.263 nan 8.300 nan 0.000 0.445 102 P HA 0.306 nan 4.420 nan 0.000 0.292 102 P C -0.971 176.359 177.300 0.050 0.000 1.283 102 P CA -0.269 62.806 63.100 -0.042 0.000 0.835 102 P CB 2.326 34.102 31.700 0.126 0.000 1.017 103 L N 4.397 125.604 121.223 -0.027 0.000 2.499 103 L HA 0.113 4.454 4.340 0.001 0.000 0.273 103 L C -0.820 176.237 176.870 0.311 0.000 1.195 103 L CA 0.571 55.454 54.840 0.072 0.000 0.882 103 L CB -0.885 41.051 42.059 -0.206 0.000 1.133 103 L HN 0.250 nan 8.230 nan 0.000 0.483 104 Y N 4.838 125.177 120.300 0.066 0.000 2.332 104 Y HA 0.257 4.808 4.550 0.002 0.000 0.326 104 Y C -0.791 175.209 175.900 0.166 0.000 0.978 104 Y CA -1.393 56.716 58.100 0.016 0.000 1.205 104 Y CB 0.628 39.144 38.460 0.093 0.000 1.131 104 Y HN 0.669 nan 8.280 nan 0.000 0.462 105 W N 5.240 126.679 121.300 0.232 0.000 6.486 105 W HA -0.282 4.379 4.660 0.001 0.000 0.411 105 W C 0.059 176.787 176.519 0.347 0.000 1.595 105 W CA 0.185 57.655 57.345 0.209 0.000 1.075 105 W CB -1.643 27.882 29.460 0.109 0.000 2.798 105 W HN 0.610 nan 8.180 nan 0.000 1.534 106 F N -1.484 118.546 119.950 0.134 0.000 3.069 106 F HA -0.365 4.163 4.527 0.001 0.000 0.285 106 F C 1.145 176.997 175.800 0.086 0.000 0.827 106 F CA 1.449 59.442 58.000 -0.011 0.000 1.108 106 F CB -1.950 37.179 39.000 0.215 0.000 1.252 106 F HN 0.168 nan 8.300 nan 0.000 0.483 107 S N -1.816 114.060 115.700 0.292 0.000 3.070 107 S HA 0.834 5.305 4.470 0.001 0.000 0.320 107 S C -0.514 174.219 174.600 0.222 0.000 1.215 107 S CA -0.098 58.257 58.200 0.259 0.000 0.956 107 S CB 1.063 64.408 63.200 0.242 0.000 1.337 107 S HN 0.607 nan 8.310 nan 0.000 0.639 108 V N 0.647 120.561 119.914 -0.001 0.000 2.837 108 V HA 0.738 4.858 4.120 0.001 0.000 0.310 108 V C -2.805 173.221 176.094 -0.114 0.000 1.059 108 V CA -2.196 59.929 62.300 -0.293 0.000 1.004 108 V CB 0.238 31.622 31.823 -0.731 0.000 1.045 108 V HN 0.659 nan 8.190 nan 0.000 0.465 109 P HA 0.221 nan 4.420 nan 0.000 0.269 109 P C 0.778 178.038 177.300 -0.067 0.000 1.215 109 P CA 0.586 63.538 63.100 -0.247 0.000 0.780 109 P CB 0.740 32.112 31.700 -0.547 0.000 0.898 110 A N 3.203 126.070 122.820 0.079 0.000 1.927 110 A HA -0.241 4.080 4.320 0.001 0.000 0.220 110 A C 2.046 179.637 177.584 0.013 0.000 1.185 110 A CA 1.820 53.899 52.037 0.069 0.000 0.639 110 A CB -1.649 17.423 19.000 0.119 0.000 0.820 110 A HN 0.679 nan 8.150 nan 0.000 0.451 111 I N -1.232 119.304 120.570 -0.056 0.000 2.286 111 I HA -0.211 3.960 4.170 0.001 0.000 0.248 111 I C 2.179 178.243 176.117 -0.088 0.000 1.115 111 I CA 1.527 62.767 61.300 -0.099 0.000 1.392 111 I CB 0.015 37.769 38.000 -0.410 0.000 1.065 111 I HN 0.395 nan 8.210 nan 0.000 0.418 112 L N 0.829 121.947 121.223 -0.175 0.000 2.179 112 L HA -0.097 4.244 4.340 0.001 0.000 0.208 112 L C 2.189 179.029 176.870 -0.051 0.000 1.096 112 L CA 1.643 56.376 54.840 -0.178 0.000 0.779 112 L CB -0.708 41.155 42.059 -0.327 0.000 0.922 112 L HN 0.044 nan 8.230 nan 0.000 0.443 113 K N -0.033 120.336 120.400 -0.050 0.000 2.148 113 K HA 0.028 4.349 4.320 0.001 0.000 0.204 113 K C 1.961 178.607 176.600 0.077 0.000 1.050 113 K CA 1.391 57.675 56.287 -0.006 0.000 0.942 113 K CB -0.842 31.653 32.500 -0.008 0.000 0.724 113 K HN 0.344 nan 8.250 nan 0.000 0.446 114 G N -0.539 108.335 108.800 0.123 0.000 2.422 114 G HA2 -0.247 3.714 3.960 0.001 0.000 0.218 114 G HA3 -0.247 3.714 3.960 0.001 0.000 0.218 114 G C 1.432 176.528 174.900 0.327 0.000 1.140 114 G CA 0.584 45.805 45.100 0.202 0.000 0.775 114 G HN 0.505 nan 8.290 nan 0.000 0.545 115 W N 1.116 122.453 121.300 0.063 0.000 2.379 115 W HA -0.026 4.635 4.660 0.001 0.000 0.307 115 W C 2.694 179.244 176.519 0.052 0.000 1.200 115 W CA 1.641 58.938 57.345 -0.080 0.000 1.297 115 W CB -0.061 29.169 29.460 -0.384 0.000 1.140 115 W HN 0.159 nan 8.180 nan 0.000 0.507 116 M N 0.237 120.047 119.600 0.350 0.000 2.117 116 M HA -0.220 4.261 4.480 0.001 0.000 0.262 116 M C 1.496 177.842 176.300 0.077 0.000 1.065 116 M CA 1.912 57.339 55.300 0.212 0.000 1.114 116 M CB -0.679 32.009 32.600 0.147 0.000 1.361 116 M HN -0.127 nan 8.290 nan 0.000 0.408 117 D N -0.025 120.422 120.400 0.079 0.000 2.144 117 D HA -0.078 4.563 4.640 0.001 0.000 0.200 117 D C 2.125 178.504 176.300 0.131 0.000 0.978 117 D CA 1.135 55.178 54.000 0.072 0.000 0.833 117 D CB -0.130 40.684 40.800 0.023 0.000 0.961 117 D HN 0.392 nan 8.370 nan 0.000 0.470 118 R N -0.034 120.534 120.500 0.115 0.000 2.146 118 R HA 0.120 4.461 4.340 0.001 0.000 0.206 118 R C 2.304 178.605 176.300 0.002 0.000 1.049 118 R CA 0.249 56.439 56.100 0.150 0.000 1.029 118 R CB -0.001 30.407 30.300 0.180 0.000 0.949 118 R HN 0.055 nan 8.270 nan 0.000 0.471 119 V N 1.979 121.766 119.914 -0.211 0.000 2.346 119 V HA -0.091 4.030 4.120 0.001 0.000 0.244 119 V C 1.611 177.562 176.094 -0.237 0.000 1.037 119 V CA 1.193 63.228 62.300 -0.443 0.000 1.029 119 V CB -0.267 30.814 31.823 -1.236 0.000 0.663 119 V HN 0.204 nan 8.190 nan 0.000 0.454 120 L N 2.594 123.757 121.223 -0.100 0.000 2.672 120 L HA 0.129 4.470 4.340 0.001 0.000 0.238 120 L C 0.724 177.737 176.870 0.237 0.000 1.392 120 L CA -0.605 54.339 54.840 0.174 0.000 1.238 120 L CB -0.977 41.214 42.059 0.221 0.000 1.548 120 L HN 0.527 nan 8.230 nan 0.000 0.423 121 C N -1.409 117.942 119.300 0.085 0.000 2.580 121 C HA 0.260 4.721 4.460 0.001 0.000 0.371 121 C C 0.738 175.550 174.990 -0.297 0.000 1.308 121 C CA -0.985 58.022 59.018 -0.018 0.000 2.428 121 C CB 0.584 28.262 27.740 -0.105 0.000 2.529 121 C HN 0.659 nan 8.230 nan 0.000 0.657 122 Q N 0.872 120.338 119.800 -0.558 0.000 2.330 122 Q HA 0.424 4.765 4.340 0.001 0.000 0.279 122 Q C 1.282 176.848 176.000 -0.724 0.000 1.024 122 Q CA 1.375 56.480 55.803 -1.164 0.000 0.900 122 Q CB 0.366 28.470 28.738 -1.057 0.000 1.221 122 Q HN 1.483 nan 8.270 nan 0.000 0.396 123 G N 3.230 111.637 108.800 -0.655 0.000 2.349 123 G HA2 -0.324 3.636 3.960 0.001 0.000 0.213 123 G HA3 -0.324 3.636 3.960 0.001 0.000 0.213 123 G C 0.198 174.896 174.900 -0.337 0.000 1.044 123 G CA 0.277 45.246 45.100 -0.217 0.000 0.633 123 G HN 0.667 nan 8.290 nan 0.000 0.506 124 F N 1.832 121.276 119.950 -0.843 0.000 2.399 124 F HA 0.663 5.191 4.527 0.001 0.000 0.282 124 F C 2.418 178.049 175.800 -0.281 0.000 1.027 124 F CA 1.960 59.556 58.000 -0.673 0.000 1.333 124 F CB -0.116 38.345 39.000 -0.899 0.000 1.132 124 F HN 0.328 nan 8.300 nan 0.000 0.590 125 A N -0.522 122.126 122.820 -0.287 0.000 2.095 125 A HA 0.334 4.655 4.320 0.001 0.000 0.212 125 A C -0.308 177.328 177.584 0.087 0.000 1.162 125 A CA 0.720 52.681 52.037 -0.126 0.000 0.753 125 A CB -0.661 18.493 19.000 0.257 0.000 0.840 125 A HN 0.513 nan 8.150 nan 0.000 0.468 126 F N -3.874 115.989 119.950 -0.146 0.000 2.770 126 F HA 0.743 5.271 4.527 0.001 0.000 0.313 126 F C -1.831 173.909 175.800 -0.100 0.000 1.154 126 F CA -1.729 56.202 58.000 -0.115 0.000 0.923 126 F CB 0.479 39.464 39.000 -0.025 0.000 1.301 126 F HN -0.161 nan 8.300 nan 0.000 0.449 127 D N 0.664 121.045 120.400 -0.032 0.000 2.570 127 D HA 0.553 5.194 4.640 0.001 0.000 0.244 127 D C -1.470 174.933 176.300 0.172 0.000 1.178 127 D CA -0.257 53.685 54.000 -0.097 0.000 0.881 127 D CB 3.001 43.755 40.800 -0.076 0.000 1.453 127 D HN 0.537 nan 8.370 nan 0.000 0.447 128 I N 3.389 124.041 120.570 0.137 0.000 2.464 128 I HA 0.253 4.424 4.170 0.001 0.000 0.277 128 I C -1.686 174.528 176.117 0.162 0.000 1.040 128 I CA -1.541 59.917 61.300 0.263 0.000 1.153 128 I CB 0.184 38.317 38.000 0.222 0.000 1.274 128 I HN 0.151 nan 8.210 nan 0.000 0.469 129 P HA 0.564 nan 4.420 nan 0.000 0.276 129 P C 0.350 177.629 177.300 -0.034 0.000 1.261 129 P CA -0.171 62.968 63.100 0.065 0.000 0.800 129 P CB 1.671 33.340 31.700 -0.052 0.000 1.066 130 G N -0.097 108.555 108.800 -0.247 0.000 2.263 130 G HA2 0.083 4.044 3.960 0.001 0.000 0.207 130 G HA3 0.083 4.044 3.960 0.001 0.000 0.207 130 G C -0.456 174.326 174.900 -0.197 0.000 1.072 130 G CA -0.413 44.566 45.100 -0.202 0.000 0.800 130 G HN 0.553 nan 8.290 nan 0.000 0.491 131 F N -1.768 117.993 119.950 -0.315 0.000 2.631 131 F HA 0.902 5.430 4.527 0.001 0.000 0.350 131 F C 1.186 176.658 175.800 -0.547 0.000 1.080 131 F CA -1.906 55.649 58.000 -0.740 0.000 1.026 131 F CB 0.365 38.396 39.000 -1.615 0.000 1.347 131 F HN 0.163 nan 8.300 nan 0.000 0.501 132 Y N -0.817 119.202 120.300 -0.469 0.000 2.875 132 Y HA -0.362 4.189 4.550 0.001 0.000 0.467 132 Y C 1.803 177.596 175.900 -0.178 0.000 1.183 132 Y CA 1.138 59.002 58.100 -0.392 0.000 2.568 132 Y CB -1.644 36.585 38.460 -0.385 0.000 1.216 132 Y HN 0.722 nan 8.280 nan 0.000 0.629 133 D N -0.291 120.190 120.400 0.135 0.000 2.357 133 D HA -0.074 4.567 4.640 0.001 0.000 0.216 133 D C 1.260 177.555 176.300 -0.010 0.000 0.973 133 D CA 1.645 55.722 54.000 0.128 0.000 0.912 133 D CB -0.262 40.611 40.800 0.123 0.000 0.900 133 D HN 0.323 nan 8.370 nan 0.000 0.501 134 S N -0.347 115.288 115.700 -0.108 0.000 2.593 134 S HA 0.221 4.691 4.470 0.001 0.000 0.236 134 S C 0.993 175.493 174.600 -0.167 0.000 0.991 134 S CA -0.405 57.699 58.200 -0.159 0.000 0.963 134 S CB 1.036 64.088 63.200 -0.246 0.000 0.865 134 S HN 0.256 nan 8.310 nan 0.000 0.488 135 G N 1.014 109.724 108.800 -0.149 0.000 2.474 135 G HA2 0.147 4.108 3.960 0.001 0.000 0.233 135 G HA3 0.147 4.108 3.960 0.001 0.000 0.233 135 G C 0.749 175.561 174.900 -0.147 0.000 1.278 135 G CA -0.274 44.739 45.100 -0.145 0.000 0.861 135 G HN 0.419 nan 8.290 nan 0.000 0.567 136 L N 1.091 122.224 121.223 -0.150 0.000 2.275 136 L HA 0.024 4.364 4.340 0.001 0.000 0.215 136 L C 2.069 178.774 176.870 -0.275 0.000 1.119 136 L CA 0.577 55.299 54.840 -0.196 0.000 0.790 136 L CB -0.178 41.749 42.059 -0.221 0.000 0.919 136 L HN 0.445 nan 8.230 nan 0.000 0.443 137 L N 0.545 121.565 121.223 -0.339 0.000 2.688 137 L HA 0.074 4.415 4.340 0.001 0.000 0.234 137 L C 0.906 177.520 176.870 -0.427 0.000 1.192 137 L CA -0.331 54.215 54.840 -0.489 0.000 0.984 137 L CB -0.416 41.168 42.059 -0.792 0.000 1.232 137 L HN 0.377 nan 8.230 nan 0.000 0.465 138 Q N -0.116 119.536 119.800 -0.246 0.000 2.395 138 Q HA 0.255 4.596 4.340 0.001 0.000 0.271 138 Q C 0.917 176.849 176.000 -0.113 0.000 1.026 138 Q CA 0.565 56.280 55.803 -0.148 0.000 0.900 138 Q CB 0.561 29.245 28.738 -0.091 0.000 1.266 138 Q HN 0.267 nan 8.270 nan 0.000 0.430 139 G N 1.412 110.180 108.800 -0.054 0.000 2.176 139 G HA2 -0.233 3.727 3.960 0.001 0.000 0.232 139 G HA3 -0.233 3.727 3.960 0.001 0.000 0.232 139 G C -0.272 174.643 174.900 0.025 0.000 0.986 139 G CA 0.140 45.232 45.100 -0.013 0.000 0.643 139 G HN 0.548 nan 8.290 nan 0.000 0.522 140 K N -0.150 120.259 120.400 0.014 0.000 2.156 140 K HA 0.772 5.093 4.320 0.001 0.000 0.250 140 K C -0.081 176.712 176.600 0.322 0.000 0.955 140 K CA -0.786 55.589 56.287 0.147 0.000 0.855 140 K CB 1.871 34.417 32.500 0.076 0.000 1.101 140 K HN 0.122 nan 8.250 nan 0.000 0.434 141 L N 1.447 122.881 121.223 0.351 0.000 2.325 141 L HA 0.650 4.991 4.340 0.001 0.000 0.278 141 L C -0.425 176.602 176.870 0.262 0.000 1.023 141 L CA -0.754 54.253 54.840 0.278 0.000 0.811 141 L CB 1.799 43.956 42.059 0.163 0.000 1.249 141 L HN 0.720 nan 8.230 nan 0.000 0.431 142 A N 3.809 126.700 122.820 0.118 0.000 2.435 142 A HA 0.857 5.178 4.320 0.001 0.000 0.304 142 A C -1.493 176.095 177.584 0.007 0.000 1.064 142 A CA -0.470 51.525 52.037 -0.070 0.000 0.727 142 A CB 1.919 20.637 19.000 -0.469 0.000 1.284 142 A HN 0.676 nan 8.150 nan 0.000 0.415 143 L N 2.174 123.441 121.223 0.074 0.000 2.464 143 L HA 0.612 4.952 4.340 0.001 0.000 0.266 143 L C -1.803 175.179 176.870 0.186 0.000 0.965 143 L CA -0.721 54.176 54.840 0.095 0.000 0.833 143 L CB 1.687 43.799 42.059 0.087 0.000 1.296 143 L HN 0.710 nan 8.230 nan 0.000 0.405 144 L N 3.831 125.127 121.223 0.122 0.000 2.262 144 L HA 0.384 4.725 4.340 0.001 0.000 0.288 144 L C 0.068 176.928 176.870 -0.018 0.000 1.035 144 L CA -0.170 54.765 54.840 0.159 0.000 0.820 144 L CB 1.639 43.788 42.059 0.150 0.000 1.204 144 L HN 0.556 nan 8.230 nan 0.000 0.424 145 S N 3.656 119.300 115.700 -0.093 0.000 2.488 145 S HA 0.519 4.989 4.470 0.001 0.000 0.310 145 S C -0.412 173.859 174.600 -0.549 0.000 1.093 145 S CA -0.566 57.390 58.200 -0.407 0.000 1.129 145 S CB 0.274 63.142 63.200 -0.553 0.000 0.989 145 S HN 0.291 nan 8.310 nan 0.000 0.479 146 V N 4.500 124.053 119.914 -0.601 0.000 2.547 146 V HA 0.692 4.813 4.120 0.001 0.000 0.299 146 V C 0.526 176.305 176.094 -0.525 0.000 1.040 146 V CA -0.815 61.023 62.300 -0.770 0.000 0.913 146 V CB 1.751 33.192 31.823 -0.638 0.000 0.992 146 V HN 0.861 nan 8.190 nan 0.000 0.449 147 T N 0.146 114.446 114.554 -0.423 0.000 2.887 147 T HA 0.834 5.184 4.350 0.001 0.000 0.288 147 T C -0.288 174.294 174.700 -0.197 0.000 1.021 147 T CA -0.334 61.633 62.100 -0.222 0.000 1.000 147 T CB 1.938 70.807 68.868 0.002 0.000 1.034 147 T HN 0.953 nan 8.240 nan 0.000 0.467 148 T N -1.277 113.193 114.554 -0.141 0.000 2.864 148 T HA 0.714 5.065 4.350 0.001 0.000 0.289 148 T C 1.140 175.855 174.700 0.025 0.000 1.082 148 T CA -0.314 61.754 62.100 -0.053 0.000 1.009 148 T CB 1.378 70.227 68.868 -0.030 0.000 1.234 148 T HN 0.793 nan 8.240 nan 0.000 0.526 149 G N -0.491 108.346 108.800 0.062 0.000 2.545 149 G HA2 0.458 4.418 3.960 0.001 0.000 0.212 149 G HA3 0.458 4.418 3.960 0.001 0.000 0.212 149 G C 0.772 175.729 174.900 0.095 0.000 1.144 149 G CA 0.075 45.201 45.100 0.043 0.000 0.813 149 G HN 1.074 nan 8.290 nan 0.000 0.531 150 G N 0.351 109.276 108.800 0.208 0.000 2.569 150 G HA2 0.420 4.381 3.960 0.001 0.000 0.249 150 G HA3 0.420 4.381 3.960 0.001 0.000 0.249 150 G C 0.401 175.464 174.900 0.271 0.000 1.216 150 G CA 0.510 45.738 45.100 0.214 0.000 0.845 150 G HN 0.433 nan 8.290 nan 0.000 0.568 151 T N -1.909 112.703 114.554 0.096 0.000 2.902 151 T HA 0.511 4.862 4.350 0.001 0.000 0.280 151 T C 1.687 176.251 174.700 -0.225 0.000 0.992 151 T CA 0.229 62.327 62.100 -0.005 0.000 1.015 151 T CB 1.586 70.415 68.868 -0.064 0.000 1.044 151 T HN 0.851 nan 8.240 nan 0.000 0.520 152 A N 0.557 122.998 122.820 -0.630 0.000 1.940 152 A HA -0.103 4.218 4.320 0.001 0.000 0.219 152 A C 2.332 179.616 177.584 -0.500 0.000 1.176 152 A CA 1.358 52.681 52.037 -1.191 0.000 0.631 152 A CB -0.902 17.546 19.000 -0.919 0.000 0.814 152 A HN 0.914 nan 8.150 nan 0.000 0.446 153 E N -0.336 119.692 120.200 -0.286 0.000 2.058 153 E HA -0.205 4.145 4.350 0.001 0.000 0.194 153 E C 2.059 178.568 176.600 -0.151 0.000 0.997 153 E CA 1.627 57.922 56.400 -0.174 0.000 0.801 153 E CB -0.371 29.256 29.700 -0.123 0.000 0.746 153 E HN 0.757 nan 8.360 nan 0.000 0.450 154 M N -0.624 118.875 119.600 -0.168 0.000 2.279 154 M HA -0.171 4.310 4.480 0.001 0.000 0.264 154 M C 0.655 176.793 176.300 -0.270 0.000 1.062 154 M CA 1.068 56.243 55.300 -0.209 0.000 1.099 154 M CB -0.155 32.289 32.600 -0.260 0.000 1.394 154 M HN -0.005 nan 8.290 nan 0.000 0.426 155 Y N 1.176 121.409 120.300 -0.112 0.000 2.928 155 Y HA 0.183 4.734 4.550 0.001 0.000 0.390 155 Y C 0.772 176.607 175.900 -0.108 0.000 1.101 155 Y CA -0.564 57.507 58.100 -0.049 0.000 1.777 155 Y CB -0.597 37.889 38.460 0.043 0.000 1.720 155 Y HN 0.074 nan 8.280 nan 0.000 0.484 156 T N -4.598 109.952 114.554 -0.007 0.000 2.930 156 T HA 0.261 4.612 4.350 0.001 0.000 0.290 156 T C 1.204 175.890 174.700 -0.023 0.000 1.052 156 T CA -1.074 60.996 62.100 -0.049 0.000 1.017 156 T CB 2.206 71.033 68.868 -0.068 0.000 1.137 156 T HN 0.207 nan 8.240 nan 0.000 0.511 157 K N 0.490 120.861 120.400 -0.047 0.000 2.034 157 K HA -0.190 4.130 4.320 0.001 0.000 0.214 157 K C 1.676 178.317 176.600 0.069 0.000 1.051 157 K CA 2.340 58.643 56.287 0.026 0.000 0.931 157 K CB -0.951 31.554 32.500 0.010 0.000 0.715 157 K HN 0.846 nan 8.250 nan 0.000 0.446 158 T N -1.819 112.749 114.554 0.024 0.000 3.235 158 T HA 0.247 4.598 4.350 0.001 0.000 0.251 158 T C 0.674 175.380 174.700 0.011 0.000 1.060 158 T CA -0.229 61.884 62.100 0.021 0.000 0.949 158 T CB 0.317 69.187 68.868 0.003 0.000 1.020 158 T HN 0.262 nan 8.240 nan 0.000 0.564 159 G N 0.240 109.047 108.800 0.012 0.000 2.562 159 G HA2 0.406 4.366 3.960 0.001 0.000 0.275 159 G HA3 0.406 4.366 3.960 0.001 0.000 0.275 159 G C 0.948 175.851 174.900 0.005 0.000 1.196 159 G CA -0.393 44.698 45.100 -0.015 0.000 0.908 159 G HN 0.139 nan 8.290 nan 0.000 0.524 160 V N 0.337 120.234 119.914 -0.028 0.000 2.759 160 V HA -0.121 4.000 4.120 0.001 0.000 0.256 160 V C 1.790 177.904 176.094 0.034 0.000 1.080 160 V CA 2.232 64.528 62.300 -0.006 0.000 1.101 160 V CB -0.651 31.154 31.823 -0.031 0.000 0.698 160 V HN 0.743 nan 8.190 nan 0.000 0.477 161 N N -0.785 117.915 118.700 -0.001 0.000 2.220 161 N HA 0.389 5.130 4.740 0.001 0.000 0.195 161 N C 0.643 176.352 175.510 0.333 0.000 1.123 161 N CA 0.429 53.569 53.050 0.150 0.000 0.874 161 N CB 0.839 39.169 38.487 -0.262 0.000 0.995 161 N HN 0.612 nan 8.380 nan 0.000 0.498 162 G N 1.646 110.585 108.800 0.233 0.000 2.756 162 G HA2 -0.251 3.709 3.960 0.001 0.000 0.678 162 G HA3 -0.251 3.709 3.960 0.001 0.000 0.678 162 G C -1.038 173.987 174.900 0.208 0.000 1.349 162 G CA -0.784 44.528 45.100 0.354 0.000 0.847 162 G HN 0.280 nan 8.290 nan 0.000 0.548 163 D N -0.421 119.887 120.400 -0.152 0.000 2.455 163 D HA 0.417 5.058 4.640 0.001 0.000 0.241 163 D C 2.042 178.173 176.300 -0.282 0.000 1.138 163 D CA 1.077 54.832 54.000 -0.410 0.000 0.877 163 D CB 0.707 40.979 40.800 -0.880 0.000 1.187 163 D HN 0.906 nan 8.370 nan 0.000 0.451 164 S N 3.484 119.111 115.700 -0.122 0.000 2.442 164 S HA -0.204 4.267 4.470 0.001 0.000 0.236 164 S C 1.690 175.773 174.600 -0.862 0.000 1.007 164 S CA 0.598 58.588 58.200 -0.350 0.000 0.965 164 S CB -0.126 62.994 63.200 -0.132 0.000 0.773 164 S HN 0.530 nan 8.310 nan 0.000 0.504 165 R N -0.422 119.747 120.500 -0.551 0.000 2.189 165 R HA 0.005 4.346 4.340 0.001 0.000 0.223 165 R C 1.692 177.939 176.300 -0.090 0.000 1.092 165 R CA 1.135 57.003 56.100 -0.387 0.000 0.989 165 R CB -0.409 29.590 30.300 -0.502 0.000 0.876 165 R HN 0.464 nan 8.270 nan 0.000 0.457 166 Y N 0.513 120.799 120.300 -0.023 0.000 2.114 166 Y HA -0.228 4.323 4.550 0.001 0.000 0.284 166 Y C 2.049 178.170 175.900 0.369 0.000 1.143 166 Y CA 0.839 59.110 58.100 0.285 0.000 1.135 166 Y CB -1.036 37.644 38.460 0.367 0.000 0.980 166 Y HN 0.102 nan 8.280 nan 0.000 0.499 167 F N -1.432 118.815 119.950 0.496 0.000 2.604 167 F HA 0.085 4.613 4.527 0.002 0.000 0.298 167 F C 1.344 177.361 175.800 0.362 0.000 1.131 167 F CA 0.535 58.787 58.000 0.420 0.000 1.457 167 F CB -1.399 37.743 39.000 0.237 0.000 1.095 167 F HN -0.063 nan 8.300 nan 0.000 0.574 168 L N -0.516 120.787 121.223 0.133 0.000 2.492 168 L HA -0.061 4.280 4.340 0.001 0.000 0.223 168 L C 2.445 179.559 176.870 0.407 0.000 1.132 168 L CA 0.187 55.182 54.840 0.258 0.000 0.850 168 L CB -0.658 41.476 42.059 0.125 0.000 0.966 168 L HN 0.525 nan 8.230 nan 0.000 0.454 169 W N 3.192 124.637 121.300 0.241 0.000 2.332 169 W HA -0.179 4.481 4.660 0.001 0.000 0.321 169 W C -0.827 175.777 176.519 0.142 0.000 1.219 169 W CA 1.692 59.062 57.345 0.042 0.000 1.277 169 W CB -1.335 28.234 29.460 0.181 0.000 1.161 169 W HN 0.084 nan 8.180 nan 0.000 0.476 170 P HA -0.187 nan 4.420 nan 0.000 0.218 170 P C 1.781 179.033 177.300 -0.080 0.000 1.148 170 P CA 2.091 65.173 63.100 -0.030 0.000 0.822 170 P CB -0.342 31.447 31.700 0.147 0.000 0.784 171 L N -1.348 119.882 121.223 0.012 0.000 2.084 171 L HA -0.075 4.266 4.340 0.001 0.000 0.202 171 L C 2.650 179.482 176.870 -0.063 0.000 1.074 171 L CA 1.280 56.092 54.840 -0.048 0.000 0.757 171 L CB -1.061 40.998 42.059 -0.001 0.000 0.918 171 L HN -0.093 nan 8.230 nan 0.000 0.444 172 Q N -0.960 118.857 119.800 0.027 0.000 2.079 172 Q HA -0.219 4.122 4.340 0.001 0.000 0.200 172 Q C 2.041 178.080 176.000 0.064 0.000 0.974 172 Q CA 1.847 57.684 55.803 0.057 0.000 0.840 172 Q CB -0.083 28.762 28.738 0.177 0.000 0.898 172 Q HN 0.517 nan 8.270 nan 0.000 0.430 173 H N -0.574 118.393 119.070 -0.172 0.000 2.300 173 H HA 0.089 4.646 4.556 0.001 0.000 0.312 173 H C 2.005 177.224 175.328 -0.182 0.000 1.057 173 H CA 1.450 57.354 56.048 -0.239 0.000 1.380 173 H CB -0.398 28.768 29.762 -0.994 0.000 1.424 173 H HN 0.205 nan 8.280 nan 0.000 0.534 174 G N -1.241 107.327 108.800 -0.386 0.000 2.479 174 G HA2 -0.192 3.769 3.960 0.001 0.000 0.220 174 G HA3 -0.192 3.769 3.960 0.001 0.000 0.220 174 G C 1.076 175.772 174.900 -0.339 0.000 1.115 174 G CA 1.510 46.403 45.100 -0.346 0.000 0.757 174 G HN 0.506 nan 8.290 nan 0.000 0.560 175 T N -0.080 114.350 114.554 -0.207 0.000 3.397 175 T HA 0.180 4.531 4.350 0.001 0.000 0.233 175 T C 2.330 177.045 174.700 0.025 0.000 0.969 175 T CA 0.060 62.071 62.100 -0.147 0.000 1.316 175 T CB -0.244 68.535 68.868 -0.150 0.000 1.175 175 T HN 0.055 nan 8.240 nan 0.000 0.381 176 L N 0.815 122.066 121.223 0.046 0.000 1.976 176 L HA -0.116 4.225 4.340 0.001 0.000 0.209 176 L C 2.633 179.732 176.870 0.381 0.000 1.071 176 L CA 1.905 56.879 54.840 0.223 0.000 0.746 176 L CB -0.784 41.280 42.059 0.008 0.000 0.890 176 L HN 0.472 nan 8.230 nan 0.000 0.432 177 H N -0.683 118.464 119.070 0.128 0.000 2.387 177 H HA -0.255 4.302 4.556 0.001 0.000 0.299 177 H C 2.263 177.647 175.328 0.094 0.000 1.090 177 H CA 1.523 57.651 56.048 0.134 0.000 1.332 177 H CB 0.082 29.905 29.762 0.102 0.000 1.386 177 H HN 0.272 nan 8.280 nan 0.000 0.516 178 F N 0.896 120.716 119.950 -0.216 0.000 2.202 178 F HA -0.215 4.313 4.527 0.002 0.000 0.301 178 F C 2.025 177.645 175.800 -0.301 0.000 1.082 178 F CA 1.339 58.927 58.000 -0.686 0.000 1.313 178 F CB -0.310 38.183 39.000 -0.844 0.000 1.024 178 F HN 0.230 nan 8.300 nan 0.000 0.495 179 C N 0.647 120.003 119.300 0.093 0.000 2.626 179 C HA 0.438 4.899 4.460 0.001 0.000 0.266 179 C C 1.906 176.864 174.990 -0.053 0.000 1.317 179 C CA 0.560 59.630 59.018 0.087 0.000 1.716 179 C CB -1.096 26.800 27.740 0.260 0.000 1.819 179 C HN 0.869 nan 8.230 nan 0.000 0.578 180 G N -0.045 108.769 108.800 0.023 0.000 2.175 180 G HA2 -0.237 3.724 3.960 0.001 0.000 0.244 180 G HA3 -0.237 3.724 3.960 0.001 0.000 0.244 180 G C -0.060 174.857 174.900 0.028 0.000 0.982 180 G CA -0.490 44.613 45.100 0.006 0.000 0.641 180 G HN 0.392 nan 8.290 nan 0.000 0.527 181 F N 1.924 121.935 119.950 0.102 0.000 2.529 181 F HA 0.401 4.929 4.527 0.002 0.000 0.365 181 F C 1.265 177.084 175.800 0.031 0.000 1.102 181 F CA 0.046 58.095 58.000 0.081 0.000 1.271 181 F CB 0.768 39.834 39.000 0.110 0.000 1.120 181 F HN -0.173 nan 8.300 nan 0.000 0.579 182 K N 3.710 124.252 120.400 0.236 0.000 2.285 182 K HA 0.295 4.616 4.320 0.001 0.000 0.286 182 K C -0.828 175.812 176.600 0.066 0.000 1.072 182 K CA -0.386 55.945 56.287 0.074 0.000 0.913 182 K CB 1.223 33.760 32.500 0.061 0.000 1.067 182 K HN 0.280 nan 8.250 nan 0.000 0.479 183 V N 5.684 125.578 119.914 -0.033 0.000 2.455 183 V HA 0.169 4.290 4.120 0.001 0.000 0.273 183 V C 0.745 176.774 176.094 -0.109 0.000 1.045 183 V CA -0.526 61.734 62.300 -0.066 0.000 0.976 183 V CB 0.430 32.182 31.823 -0.118 0.000 0.993 183 V HN 0.551 nan 8.190 nan 0.000 0.475 184 L N 3.730 124.914 121.223 -0.064 0.000 2.421 184 L HA 0.580 4.921 4.340 0.001 0.000 0.263 184 L C 1.010 177.836 176.870 -0.073 0.000 1.122 184 L CA -0.508 54.295 54.840 -0.062 0.000 0.804 184 L CB 0.925 42.965 42.059 -0.032 0.000 1.150 184 L HN 0.748 nan 8.230 nan 0.000 0.457 185 A N 3.767 126.560 122.820 -0.046 0.000 2.566 185 A HA 0.209 4.529 4.320 0.001 0.000 0.245 185 A C -2.061 175.539 177.584 0.027 0.000 1.056 185 A CA -0.794 51.247 52.037 0.008 0.000 0.757 185 A CB -0.872 18.176 19.000 0.080 0.000 0.979 185 A HN 0.436 nan 8.150 nan 0.000 0.508 186 P HA 0.075 nan 4.420 nan 0.000 0.268 186 P C -0.715 176.557 177.300 -0.047 0.000 1.208 186 P CA 0.027 63.125 63.100 -0.004 0.000 0.777 186 P CB 0.601 32.306 31.700 0.007 0.000 0.875 187 Q N 2.239 121.954 119.800 -0.142 0.000 2.425 187 Q HA 0.442 4.783 4.340 0.001 0.000 0.254 187 Q C -1.045 174.734 176.000 -0.368 0.000 1.032 187 Q CA -0.182 55.472 55.803 -0.247 0.000 0.798 187 Q CB -0.261 28.192 28.738 -0.476 0.000 1.210 187 Q HN 0.348 nan 8.270 nan 0.000 0.491 188 I N 2.620 122.971 120.570 -0.364 0.000 2.330 188 I HA 0.324 4.495 4.170 0.001 0.000 0.289 188 I C -0.387 175.379 176.117 -0.586 0.000 1.001 188 I CA -0.616 60.337 61.300 -0.578 0.000 1.193 188 I CB 1.853 39.352 38.000 -0.835 0.000 1.345 188 I HN 0.486 nan 8.210 nan 0.000 0.461 189 S N 6.671 122.099 115.700 -0.453 0.000 2.543 189 S HA 0.424 4.895 4.470 0.001 0.000 0.299 189 S C -0.225 174.233 174.600 -0.237 0.000 1.125 189 S CA -0.562 57.516 58.200 -0.202 0.000 1.098 189 S CB -0.246 63.019 63.200 0.108 0.000 1.063 189 S HN 0.236 nan 8.310 nan 0.000 0.493 190 F N 2.083 121.986 119.950 -0.079 0.000 2.518 190 F HA 0.283 4.811 4.527 0.001 0.000 0.359 190 F C 1.344 177.075 175.800 -0.114 0.000 1.118 190 F CA -0.526 57.429 58.000 -0.075 0.000 1.287 190 F CB 0.097 39.082 39.000 -0.026 0.000 1.132 190 F HN 0.710 nan 8.300 nan 0.000 0.587 191 A N 4.219 127.120 122.820 0.134 0.000 1.928 191 A HA -0.199 4.122 4.320 0.001 0.000 0.252 191 A C -1.458 176.049 177.584 -0.128 0.000 1.250 191 A CA 0.290 52.330 52.037 0.006 0.000 0.764 191 A CB -1.386 17.638 19.000 0.040 0.000 1.129 191 A HN 0.597 nan 8.150 nan 0.000 0.318 192 P HA -0.114 nan 4.420 nan 0.000 0.223 192 P C 1.019 178.126 177.300 -0.323 0.000 1.151 192 P CA 1.197 63.970 63.100 -0.545 0.000 0.787 192 P CB 0.212 31.103 31.700 -1.347 0.000 0.788 193 E N -0.178 119.906 120.200 -0.194 0.000 2.150 193 E HA -0.056 4.295 4.350 0.001 0.000 0.193 193 E C 2.059 178.612 176.600 -0.079 0.000 0.985 193 E CA 0.831 57.167 56.400 -0.106 0.000 0.814 193 E CB -0.280 29.384 29.700 -0.060 0.000 0.752 193 E HN 0.310 nan 8.360 nan 0.000 0.466 194 I N 0.812 121.338 120.570 -0.074 0.000 2.867 194 I HA 0.017 4.188 4.170 0.001 0.000 0.265 194 I C 1.223 177.307 176.117 -0.054 0.000 1.162 194 I CA -0.368 60.902 61.300 -0.051 0.000 1.471 194 I CB -0.023 37.955 38.000 -0.036 0.000 1.123 194 I HN -0.042 nan 8.210 nan 0.000 0.440 195 A N 1.343 124.117 122.820 -0.077 0.000 2.492 195 A HA 0.177 4.497 4.320 0.001 0.000 0.236 195 A C 0.840 178.392 177.584 -0.053 0.000 1.078 195 A CA 0.184 52.180 52.037 -0.068 0.000 0.773 195 A CB 0.002 18.942 19.000 -0.100 0.000 1.023 195 A HN 0.423 nan 8.150 nan 0.000 0.504 196 S N -0.156 115.524 115.700 -0.032 0.000 2.624 196 S HA 0.208 4.679 4.470 0.001 0.000 0.263 196 S C 0.888 175.481 174.600 -0.012 0.000 1.287 196 S CA 0.467 58.657 58.200 -0.018 0.000 0.990 196 S CB 0.839 64.034 63.200 -0.009 0.000 0.950 196 S HN 0.775 nan 8.310 nan 0.000 0.561 197 E N 0.511 120.711 120.200 -0.001 0.000 2.160 197 E HA -0.152 4.199 4.350 0.001 0.000 0.195 197 E C 1.662 178.277 176.600 0.024 0.000 0.991 197 E CA 1.622 58.029 56.400 0.012 0.000 0.810 197 E CB -0.311 29.397 29.700 0.014 0.000 0.742 197 E HN 0.751 nan 8.360 nan 0.000 0.466 198 E N 0.188 120.400 120.200 0.019 0.000 2.112 198 E HA -0.045 4.305 4.350 0.001 0.000 0.190 198 E C 1.730 178.350 176.600 0.034 0.000 0.979 198 E CA 0.908 57.324 56.400 0.026 0.000 0.814 198 E CB 0.000 29.712 29.700 0.019 0.000 0.762 198 E HN 0.374 nan 8.360 nan 0.000 0.460 199 E N -0.144 120.068 120.200 0.021 0.000 2.150 199 E HA -0.139 4.212 4.350 0.001 0.000 0.193 199 E C 2.094 178.718 176.600 0.040 0.000 0.985 199 E CA 0.590 57.003 56.400 0.023 0.000 0.814 199 E CB 0.015 29.715 29.700 0.000 0.000 0.752 199 E HN 0.113 nan 8.360 nan 0.000 0.466 200 R N 0.908 121.429 120.500 0.036 0.000 2.066 200 R HA -0.076 4.265 4.340 0.001 0.000 0.232 200 R C 2.222 178.659 176.300 0.228 0.000 1.131 200 R CA 1.211 57.371 56.100 0.100 0.000 0.955 200 R CB -0.018 30.325 30.300 0.072 0.000 0.851 200 R HN 0.010 nan 8.270 nan 0.000 0.432 201 K N -0.490 119.993 120.400 0.138 0.000 2.209 201 K HA -0.074 4.247 4.320 0.001 0.000 0.204 201 K C 2.048 178.713 176.600 0.108 0.000 1.048 201 K CA 1.229 57.585 56.287 0.114 0.000 0.940 201 K CB -0.130 32.412 32.500 0.070 0.000 0.729 201 K HN 0.289 nan 8.250 nan 0.000 0.451 202 G N 1.148 110.008 108.800 0.100 0.000 2.408 202 G HA2 -0.207 3.754 3.960 0.001 0.000 0.217 202 G HA3 -0.207 3.754 3.960 0.001 0.000 0.217 202 G C 1.469 176.441 174.900 0.119 0.000 1.150 202 G CA 0.398 45.552 45.100 0.089 0.000 0.776 202 G HN 0.115 nan 8.290 nan 0.000 0.542 203 M N 0.186 119.889 119.600 0.171 0.000 2.254 203 M HA -0.008 4.473 4.480 0.001 0.000 0.265 203 M C 2.575 179.001 176.300 0.210 0.000 1.066 203 M CA 0.709 56.141 55.300 0.220 0.000 1.123 203 M CB -0.066 32.740 32.600 0.344 0.000 1.388 203 M HN 0.116 nan 8.290 nan 0.000 0.425 204 V N 0.169 120.193 119.914 0.183 0.000 2.323 204 V HA -0.158 3.963 4.120 0.001 0.000 0.244 204 V C 2.634 178.802 176.094 0.123 0.000 1.041 204 V CA 1.825 64.176 62.300 0.085 0.000 1.025 204 V CB -1.241 30.589 31.823 0.012 0.000 0.656 204 V HN 0.475 nan 8.190 nan 0.000 0.451 205 A N 0.300 123.177 122.820 0.095 0.000 1.940 205 A HA -0.131 4.190 4.320 0.001 0.000 0.219 205 A C 2.386 180.019 177.584 0.082 0.000 1.176 205 A CA 2.107 54.184 52.037 0.067 0.000 0.631 205 A CB -0.734 18.297 19.000 0.052 0.000 0.814 205 A HN 0.577 nan 8.150 nan 0.000 0.446 206 A N -1.588 121.301 122.820 0.116 0.000 2.015 206 A HA -0.124 4.197 4.320 0.001 0.000 0.219 206 A C 2.038 179.744 177.584 0.203 0.000 1.163 206 A CA 1.097 53.209 52.037 0.126 0.000 0.646 206 A CB -0.770 18.303 19.000 0.122 0.000 0.806 206 A HN 0.860 nan 8.150 nan 0.000 0.448 207 W N 1.557 122.832 121.300 -0.042 0.000 2.381 207 W HA -0.244 4.416 4.660 0.002 0.000 0.321 207 W C 2.542 179.017 176.519 -0.074 0.000 1.196 207 W CA 1.816 59.119 57.345 -0.070 0.000 1.304 207 W CB -0.200 29.197 29.460 -0.105 0.000 1.166 207 W HN 0.487 nan 8.180 nan 0.000 0.473 208 S N 0.292 115.920 115.700 -0.120 0.000 2.419 208 S HA -0.356 4.115 4.470 0.001 0.000 0.235 208 S C 1.721 176.199 174.600 -0.203 0.000 1.019 208 S CA 1.768 59.800 58.200 -0.279 0.000 0.982 208 S CB -0.842 62.270 63.200 -0.148 0.000 0.789 208 S HN 0.579 nan 8.310 nan 0.000 0.490 209 Q N 1.440 121.184 119.800 -0.092 0.000 2.083 209 Q HA -0.044 4.297 4.340 0.001 0.000 0.198 209 Q C 2.494 178.442 176.000 -0.086 0.000 0.969 209 Q CA 1.048 56.813 55.803 -0.063 0.000 0.838 209 Q CB -0.143 28.589 28.738 -0.009 0.000 0.900 209 Q HN 0.676 nan 8.270 nan 0.000 0.436 210 R N 0.099 120.553 120.500 -0.078 0.000 2.115 210 R HA -0.085 4.255 4.340 0.001 0.000 0.230 210 R C 2.063 178.231 176.300 -0.220 0.000 1.111 210 R CA 0.915 56.965 56.100 -0.084 0.000 0.976 210 R CB -0.158 30.161 30.300 0.031 0.000 0.870 210 R HN 0.338 nan 8.270 nan 0.000 0.445 211 L N 0.637 121.622 121.223 -0.396 0.000 2.275 211 L HA -0.131 4.209 4.340 0.001 0.000 0.215 211 L C 2.343 179.032 176.870 -0.302 0.000 1.119 211 L CA 1.100 55.647 54.840 -0.488 0.000 0.790 211 L CB -0.238 41.401 42.059 -0.700 0.000 0.919 211 L HN 0.306 nan 8.230 nan 0.000 0.443 212 Q N -0.592 119.090 119.800 -0.197 0.000 2.226 212 Q HA -0.148 4.193 4.340 0.001 0.000 0.204 212 Q C 1.403 177.371 176.000 -0.053 0.000 0.975 212 Q CA 1.839 57.583 55.803 -0.099 0.000 0.866 212 Q CB 0.026 28.722 28.738 -0.070 0.000 0.915 212 Q HN 0.561 nan 8.270 nan 0.000 0.440 213 T N -3.004 111.500 114.554 -0.084 0.000 3.252 213 T HA 0.165 4.516 4.350 0.001 0.000 0.286 213 T C 1.137 175.783 174.700 -0.090 0.000 1.013 213 T CA -0.389 61.689 62.100 -0.037 0.000 0.914 213 T CB 0.108 68.967 68.868 -0.016 0.000 1.131 213 T HN 0.023 nan 8.240 nan 0.000 0.529 214 I N 1.046 121.470 120.570 -0.244 0.000 2.248 214 I HA -0.018 4.153 4.170 0.001 0.000 0.248 214 I C 1.495 177.401 176.117 -0.351 0.000 1.107 214 I CA 1.081 62.152 61.300 -0.381 0.000 1.373 214 I CB -0.393 37.217 38.000 -0.649 0.000 1.055 214 I HN 0.468 nan 8.210 nan 0.000 0.418 215 W N 0.478 121.760 121.300 -0.030 0.000 2.595 215 W HA -0.063 4.598 4.660 0.001 0.000 0.257 215 W C 2.247 178.760 176.519 -0.009 0.000 1.267 215 W CA 0.411 57.746 57.345 -0.017 0.000 1.300 215 W CB -0.341 29.107 29.460 -0.020 0.000 1.120 215 W HN -0.017 nan 8.180 nan 0.000 0.618 216 K N 0.338 120.827 120.400 0.149 0.000 2.400 216 K HA 0.020 4.341 4.320 0.001 0.000 0.194 216 K C 0.590 177.222 176.600 0.054 0.000 1.033 216 K CA 0.320 56.664 56.287 0.095 0.000 1.021 216 K CB 0.048 32.588 32.500 0.067 0.000 0.808 216 K HN 0.174 nan 8.250 nan 0.000 0.505 217 E N 1.255 121.469 120.200 0.024 0.000 2.416 217 E HA 0.018 4.368 4.350 0.001 0.000 0.254 217 E C -0.158 176.453 176.600 0.019 0.000 1.241 217 E CA 0.411 56.815 56.400 0.007 0.000 0.969 217 E CB 0.557 30.240 29.700 -0.028 0.000 0.999 217 E HN 0.062 nan 8.360 nan 0.000 0.481 218 E N 1.234 121.440 120.200 0.010 0.000 2.288 218 E HA 0.323 4.674 4.350 0.001 0.000 0.268 218 E C -2.340 174.251 176.600 -0.016 0.000 0.885 218 E CA -1.936 54.469 56.400 0.008 0.000 0.767 218 E CB 1.653 31.360 29.700 0.012 0.000 1.220 218 E HN 0.333 nan 8.360 nan 0.000 0.427 219 P HA 0.136 nan 4.420 nan 0.000 0.274 219 P C 0.244 177.472 177.300 -0.120 0.000 1.231 219 P CA -0.471 62.584 63.100 -0.075 0.000 0.790 219 P CB 0.660 32.319 31.700 -0.069 0.000 0.951 220 I N 0.159 120.592 120.570 -0.228 0.000 3.079 220 I HA 0.306 4.477 4.170 0.001 0.000 0.295 220 I C -2.489 173.402 176.117 -0.378 0.000 1.094 220 I CA -2.934 58.157 61.300 -0.348 0.000 1.295 220 I CB -0.630 36.921 38.000 -0.749 0.000 1.443 220 I HN 0.127 nan 8.210 nan 0.000 0.607 221 P HA 0.170 nan 4.420 nan 0.000 0.252 221 P C -0.272 176.915 177.300 -0.189 0.000 1.727 221 P CA -0.275 62.745 63.100 -0.134 0.000 1.134 221 P CB -0.489 31.257 31.700 0.077 0.000 1.876 222 C N 4.523 123.700 119.300 -0.207 0.000 2.833 222 C HA 0.219 4.680 4.460 0.001 0.000 0.394 222 C C 0.861 176.061 174.990 0.350 0.000 1.136 222 C CA 0.496 59.522 59.018 0.013 0.000 1.250 222 C CB -2.561 25.144 27.740 -0.058 0.000 1.848 222 C HN 0.617 nan 8.230 nan 0.000 0.572 223 T N 0.768 115.602 114.554 0.467 0.000 2.841 223 T HA 0.624 4.974 4.350 0.001 0.000 0.296 223 T C 0.802 175.865 174.700 0.605 0.000 1.166 223 T CA -0.094 62.297 62.100 0.484 0.000 1.007 223 T CB 1.488 70.565 68.868 0.347 0.000 1.253 223 T HN 0.441 nan 8.240 nan 0.000 0.511 224 A N 0.259 123.319 122.820 0.400 0.000 1.972 224 A HA -0.129 4.191 4.320 0.001 0.000 0.219 224 A C 2.124 179.856 177.584 0.246 0.000 1.169 224 A CA 1.907 54.056 52.037 0.187 0.000 0.635 224 A CB -1.397 17.688 19.000 0.143 0.000 0.810 224 A HN 1.041 nan 8.150 nan 0.000 0.446 225 H N -2.512 116.687 119.070 0.215 0.000 2.389 225 H HA -0.180 4.377 4.556 0.001 0.000 0.299 225 H C 1.955 177.365 175.328 0.138 0.000 1.081 225 H CA 1.828 57.976 56.048 0.167 0.000 1.345 225 H CB -0.339 29.509 29.762 0.143 0.000 1.393 225 H HN 0.713 nan 8.280 nan 0.000 0.520 226 W N 1.378 122.762 121.300 0.140 0.000 2.388 226 W HA -0.165 4.496 4.660 0.001 0.000 0.294 226 W C 2.101 178.466 176.519 -0.255 0.000 1.212 226 W CA 2.026 59.355 57.345 -0.027 0.000 1.271 226 W CB -0.234 29.205 29.460 -0.034 0.000 1.126 226 W HN 0.327 nan 8.180 nan 0.000 0.535 227 H N -2.085 116.974 119.070 -0.018 0.000 2.343 227 H HA 0.014 4.571 4.556 0.001 0.000 0.303 227 H C 1.502 176.464 175.328 -0.609 0.000 1.068 227 H CA 2.468 58.253 56.048 -0.438 0.000 1.359 227 H CB -0.594 28.685 29.762 -0.805 0.000 1.402 227 H HN 0.126 nan 8.280 nan 0.000 0.515 228 F N -1.929 118.098 119.950 0.130 0.000 2.514 228 F HA 0.411 4.939 4.527 0.001 0.000 0.281 228 F C 1.848 177.613 175.800 -0.058 0.000 1.060 228 F CA 0.615 58.689 58.000 0.123 0.000 1.397 228 F CB 0.018 39.016 39.000 -0.002 0.000 1.129 228 F HN 0.348 nan 8.300 nan 0.000 0.620 229 G N -0.131 108.618 108.800 -0.085 0.000 2.938 229 G HA2 -0.122 3.839 3.960 0.001 0.000 0.234 229 G HA3 -0.122 3.839 3.960 0.001 0.000 0.234 229 G C -0.387 174.424 174.900 -0.149 0.000 1.707 229 G CA -0.004 44.875 45.100 -0.369 0.000 1.299 229 G HN 0.555 nan 8.290 nan 0.000 0.515 230 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 230 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 230 Q CA 0.000 55.837 55.803 0.057 0.000 1.022 230 Q CB 0.000 28.767 28.738 0.049 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481