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 3a7a_1_C DATA FIRST_RESID 1 DATA SEQUENCE STLRLLISDS YDPWFNLAVE ECIFRQMPAT QRVLFLWRNA DTVVIGRAQN DATA SEQUENCE PWKECNTRRM EEDNVRLARR SSGGGAVFHD LGNTCFTFMA GKPEYDKTIS DATA SEQUENCE TSIVLNALNA LGVSAEASGR NDLVVKTVEG DRKVSGSAYR ETKDRGFHHG DATA SEQUENCE TLLLNADLSR LANYLNPDKK KLAAKGITSV RSRVTNLTEL LPGITHEQVC DATA SEQUENCE EAITEAFFAH YGERVEAEII SPNKTPDLPN FAETFARQSS WEWNFGQAPA DATA SEQUENCE FSHLLDERFT WGGVELHFDV EKGHITRAQV FTDSLNPAPL EALAGRLQGC DATA SEQUENCE LYRADMLQQE CEALLVDFPE QEKELRELSA WMAGAVR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.204 63.200 0.007 0.000 0.593 2 T N -0.021 114.538 114.554 0.008 0.000 3.607 2 T HA 0.431 4.780 4.350 -0.002 0.000 0.295 2 T C -1.266 173.436 174.700 0.004 0.000 0.884 2 T CA 0.099 62.196 62.100 -0.005 0.000 1.041 2 T CB -0.232 68.621 68.868 -0.024 0.000 1.172 2 T HN 0.291 nan 8.240 nan 0.000 0.536 3 L N 2.660 123.908 121.223 0.042 0.000 2.349 3 L HA 0.654 4.993 4.340 -0.002 0.000 0.278 3 L C -0.369 176.621 176.870 0.201 0.000 0.996 3 L CA -0.928 53.984 54.840 0.120 0.000 0.825 3 L CB 1.985 44.114 42.059 0.116 0.000 1.243 3 L HN 0.151 nan 8.230 nan 0.000 0.412 4 R N 2.845 123.479 120.500 0.224 0.000 2.536 4 R HA 0.735 5.073 4.340 -0.002 0.000 0.279 4 R C -1.394 175.069 176.300 0.271 0.000 1.001 4 R CA -0.524 55.693 56.100 0.196 0.000 1.027 4 R CB 1.407 31.779 30.300 0.119 0.000 1.096 4 R HN 0.440 nan 8.270 nan 0.000 0.502 5 L N 4.137 125.489 121.223 0.215 0.000 2.611 5 L HA 0.391 4.730 4.340 -0.002 0.000 0.263 5 L C -2.115 174.848 176.870 0.155 0.000 0.969 5 L CA -0.244 54.722 54.840 0.211 0.000 0.894 5 L CB 1.539 43.776 42.059 0.297 0.000 1.229 5 L HN 0.508 nan 8.230 nan 0.000 0.416 6 L N 5.392 126.706 121.223 0.152 0.000 2.330 6 L HA 0.695 5.034 4.340 -0.002 0.000 0.271 6 L C -0.613 176.426 176.870 0.281 0.000 1.013 6 L CA -0.471 54.471 54.840 0.170 0.000 0.816 6 L CB 1.869 43.961 42.059 0.054 0.000 1.287 6 L HN 0.348 nan 8.230 nan 0.000 0.435 7 I N 1.018 121.731 120.570 0.239 0.000 2.499 7 I HA 0.291 4.460 4.170 -0.002 0.000 0.288 7 I C -0.342 175.918 176.117 0.238 0.000 1.048 7 I CA -0.277 61.157 61.300 0.224 0.000 1.062 7 I CB 1.921 40.005 38.000 0.140 0.000 1.238 7 I HN 0.549 nan 8.210 nan 0.000 0.426 8 S N 3.765 119.618 115.700 0.254 0.000 2.457 8 S HA 0.342 4.811 4.470 -0.002 0.000 0.289 8 S C 0.094 174.708 174.600 0.025 0.000 1.163 8 S CA -0.362 57.969 58.200 0.219 0.000 1.078 8 S CB 0.572 63.968 63.200 0.328 0.000 0.987 8 S HN 0.470 nan 8.310 nan 0.000 0.482 9 D N 2.563 122.918 120.400 -0.075 0.000 2.427 9 D HA 0.232 4.870 4.640 -0.002 0.000 0.224 9 D C -0.164 175.793 176.300 -0.573 0.000 1.157 9 D CA 0.291 54.138 54.000 -0.254 0.000 0.828 9 D CB 0.593 41.312 40.800 -0.135 0.000 0.974 9 D HN 0.346 nan 8.370 nan 0.000 0.498 10 S N -0.318 115.070 115.700 -0.520 0.000 2.501 10 S HA 0.322 4.791 4.470 -0.002 0.000 0.301 10 S C -0.488 173.781 174.600 -0.552 0.000 1.096 10 S CA -0.569 57.267 58.200 -0.607 0.000 1.063 10 S CB 0.493 63.326 63.200 -0.612 0.000 1.042 10 S HN 0.042 nan 8.310 nan 0.000 0.494 11 Y N 1.404 121.681 120.300 -0.039 0.000 2.720 11 Y HA 0.378 4.927 4.550 -0.002 0.000 0.277 11 Y C 0.297 176.182 175.900 -0.025 0.000 1.144 11 Y CA -0.958 57.118 58.100 -0.039 0.000 1.221 11 Y CB 0.291 38.700 38.460 -0.085 0.000 1.163 11 Y HN 0.496 nan 8.280 nan 0.000 0.537 12 D N 2.415 122.884 120.400 0.114 0.000 2.454 12 D HA 0.175 4.814 4.640 -0.002 0.000 0.225 12 D C -1.846 174.593 176.300 0.232 0.000 1.081 12 D CA -2.599 51.476 54.000 0.125 0.000 0.864 12 D CB 1.916 42.839 40.800 0.205 0.000 1.040 12 D HN 0.020 nan 8.370 nan 0.000 0.517 13 P HA -0.124 nan 4.420 nan 0.000 0.218 13 P C 1.380 178.875 177.300 0.325 0.000 1.148 13 P CA 0.812 64.035 63.100 0.206 0.000 0.822 13 P CB 0.117 31.845 31.700 0.046 0.000 0.784 14 W N -0.343 121.082 121.300 0.208 0.000 2.355 14 W HA -0.103 4.557 4.660 -0.000 0.000 0.309 14 W C 2.460 179.134 176.519 0.258 0.000 1.206 14 W CA 0.320 57.745 57.345 0.133 0.000 1.284 14 W CB -2.041 27.416 29.460 -0.005 0.000 1.145 14 W HN -0.053 nan 8.180 nan 0.000 0.502 15 F N 2.231 122.512 119.950 0.552 0.000 2.051 15 F HA -0.283 4.242 4.527 -0.002 0.000 0.296 15 F C 2.146 178.139 175.800 0.322 0.000 1.122 15 F CA 2.208 60.520 58.000 0.520 0.000 1.201 15 F CB -0.753 38.489 39.000 0.403 0.000 0.978 15 F HN -0.259 nan 8.300 nan 0.000 0.472 16 N N 0.920 119.894 118.700 0.457 0.000 2.104 16 N HA -0.200 4.539 4.740 -0.002 0.000 0.190 16 N C 2.074 177.509 175.510 -0.126 0.000 1.024 16 N CA 1.757 54.939 53.050 0.219 0.000 0.853 16 N CB -0.765 37.955 38.487 0.389 0.000 1.008 16 N HN 0.375 nan 8.380 nan 0.000 0.424 17 L N 0.600 121.815 121.223 -0.014 0.000 2.131 17 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 17 L C 2.366 179.144 176.870 -0.154 0.000 1.092 17 L CA 0.921 55.713 54.840 -0.080 0.000 0.759 17 L CB -0.356 41.784 42.059 0.135 0.000 0.903 17 L HN 0.136 nan 8.230 nan 0.000 0.435 18 A N -0.378 122.350 122.820 -0.154 0.000 1.840 18 A HA -0.140 4.179 4.320 -0.002 0.000 0.214 18 A C 2.293 179.719 177.584 -0.262 0.000 1.198 18 A CA 1.460 53.329 52.037 -0.280 0.000 0.608 18 A CB -0.901 17.806 19.000 -0.489 0.000 0.839 18 A HN 0.118 nan 8.150 nan 0.000 0.443 19 V N 0.512 120.280 119.914 -0.243 0.000 2.277 19 V HA -0.380 3.738 4.120 -0.002 0.000 0.253 19 V C 2.610 178.426 176.094 -0.462 0.000 1.067 19 V CA 2.667 64.778 62.300 -0.314 0.000 1.047 19 V CB -0.782 30.761 31.823 -0.467 0.000 0.649 19 V HN 0.764 nan 8.190 nan 0.000 0.447 20 E N -0.531 119.358 120.200 -0.519 0.000 2.058 20 E HA -0.286 4.062 4.350 -0.002 0.000 0.194 20 E C 2.318 178.735 176.600 -0.305 0.000 0.997 20 E CA 1.749 57.824 56.400 -0.542 0.000 0.801 20 E CB -0.087 29.288 29.700 -0.543 0.000 0.746 20 E HN 0.742 nan 8.360 nan 0.000 0.450 21 E N -0.222 119.853 120.200 -0.209 0.000 2.028 21 E HA -0.178 4.171 4.350 -0.002 0.000 0.191 21 E C 2.265 178.866 176.600 0.001 0.000 0.988 21 E CA 1.355 57.725 56.400 -0.050 0.000 0.799 21 E CB -0.075 29.574 29.700 -0.084 0.000 0.755 21 E HN 0.357 nan 8.360 nan 0.000 0.447 22 C N 1.140 120.394 119.300 -0.077 0.000 2.388 22 C HA -0.212 4.247 4.460 -0.002 0.000 0.277 22 C C 2.570 177.527 174.990 -0.055 0.000 1.210 22 C CA 0.449 59.434 59.018 -0.054 0.000 1.743 22 C CB -1.029 26.692 27.740 -0.032 0.000 2.047 22 C HN 0.527 nan 8.230 nan 0.000 0.458 23 I N 0.517 121.021 120.570 -0.110 0.000 2.091 23 I HA -0.264 3.905 4.170 -0.002 0.000 0.240 23 I C 2.304 178.422 176.117 0.002 0.000 1.046 23 I CA 2.061 63.300 61.300 -0.103 0.000 1.306 23 I CB -1.610 36.258 38.000 -0.220 0.000 1.018 23 I HN 0.345 nan 8.210 nan 0.000 0.404 24 F N 1.542 121.430 119.950 -0.102 0.000 2.171 24 F HA -0.210 4.316 4.527 -0.003 0.000 0.300 24 F C 2.675 178.475 175.800 0.000 0.000 1.090 24 F CA 1.665 59.659 58.000 -0.011 0.000 1.293 24 F CB -0.323 38.703 39.000 0.043 0.000 1.013 24 F HN -0.048 nan 8.300 nan 0.000 0.486 25 R N 0.863 121.332 120.500 -0.052 0.000 2.093 25 R HA -0.076 4.263 4.340 -0.002 0.000 0.224 25 R C 1.384 177.599 176.300 -0.142 0.000 1.101 25 R CA 1.568 57.586 56.100 -0.137 0.000 0.979 25 R CB -0.469 29.811 30.300 -0.032 0.000 0.877 25 R HN 0.504 nan 8.270 nan 0.000 0.441 26 Q N -0.362 119.380 119.800 -0.097 0.000 2.189 26 Q HA 0.201 4.539 4.340 -0.002 0.000 0.221 26 Q C 0.475 176.429 176.000 -0.077 0.000 0.848 26 Q CA -0.008 55.747 55.803 -0.080 0.000 1.007 26 Q CB -0.030 28.674 28.738 -0.057 0.000 1.116 26 Q HN 0.087 nan 8.270 nan 0.000 0.481 27 M N 2.029 121.569 119.600 -0.100 0.000 2.217 27 M HA 0.383 4.861 4.480 -0.002 0.000 0.354 27 M C -2.171 174.091 176.300 -0.063 0.000 1.225 27 M CA -1.936 53.324 55.300 -0.068 0.000 1.137 27 M CB 0.843 33.410 32.600 -0.055 0.000 1.576 27 M HN 0.017 nan 8.290 nan 0.000 0.461 28 P HA 0.043 nan 4.420 nan 0.000 0.270 28 P C -0.491 176.798 177.300 -0.019 0.000 1.227 28 P CA 0.071 63.156 63.100 -0.025 0.000 0.788 28 P CB 0.464 32.158 31.700 -0.010 0.000 0.926 29 A N 1.087 123.898 122.820 -0.015 0.000 1.855 29 A HA -0.071 4.248 4.320 -0.002 0.000 0.213 29 A C 1.563 179.156 177.584 0.015 0.000 1.195 29 A CA 2.032 54.065 52.037 -0.007 0.000 0.610 29 A CB -1.682 17.314 19.000 -0.008 0.000 0.837 29 A HN 0.609 nan 8.150 nan 0.000 0.444 30 T N -1.347 113.214 114.554 0.011 0.000 3.393 30 T HA 0.293 4.642 4.350 -0.002 0.000 0.248 30 T C 0.219 174.923 174.700 0.006 0.000 0.992 30 T CA -0.020 62.088 62.100 0.013 0.000 0.929 30 T CB -0.430 68.441 68.868 0.005 0.000 1.065 30 T HN 0.515 nan 8.240 nan 0.000 0.597 31 Q N 1.084 120.897 119.800 0.021 0.000 2.245 31 Q HA 0.566 4.905 4.340 -0.002 0.000 0.256 31 Q C -1.065 174.975 176.000 0.068 0.000 0.942 31 Q CA -0.962 54.859 55.803 0.030 0.000 0.896 31 Q CB 0.954 29.715 28.738 0.037 0.000 1.272 31 Q HN 0.186 nan 8.270 nan 0.000 0.442 32 R N 1.934 122.473 120.500 0.065 0.000 2.393 32 R HA 0.527 4.866 4.340 -0.002 0.000 0.315 32 R C -1.344 175.151 176.300 0.325 0.000 0.952 32 R CA -0.377 55.827 56.100 0.172 0.000 0.842 32 R CB 2.057 32.343 30.300 -0.022 0.000 1.163 32 R HN 0.430 nan 8.270 nan 0.000 0.450 33 V N 3.914 124.026 119.914 0.330 0.000 2.667 33 V HA 0.545 4.664 4.120 -0.002 0.000 0.308 33 V C -1.019 175.159 176.094 0.140 0.000 1.048 33 V CA -0.977 61.473 62.300 0.251 0.000 0.928 33 V CB 1.944 33.867 31.823 0.166 0.000 1.004 33 V HN 0.494 nan 8.190 nan 0.000 0.444 34 L N 4.314 125.510 121.223 -0.044 0.000 2.404 34 L HA 0.631 4.969 4.340 -0.002 0.000 0.272 34 L C -1.454 175.372 176.870 -0.073 0.000 0.980 34 L CA -0.276 54.347 54.840 -0.363 0.000 0.836 34 L CB 1.337 42.875 42.059 -0.869 0.000 1.238 34 L HN 0.535 nan 8.230 nan 0.000 0.408 35 F N 6.416 126.227 119.950 -0.232 0.000 2.375 35 F HA 0.601 5.126 4.527 -0.002 0.000 0.361 35 F C -1.301 174.573 175.800 0.123 0.000 1.117 35 F CA -1.291 56.654 58.000 -0.092 0.000 1.037 35 F CB 0.945 39.822 39.000 -0.205 0.000 1.192 35 F HN 0.366 nan 8.300 nan 0.000 0.452 36 L N 7.658 128.893 121.223 0.021 0.000 2.272 36 L HA 0.458 4.797 4.340 -0.002 0.000 0.289 36 L C -0.985 175.847 176.870 -0.063 0.000 1.032 36 L CA -0.468 54.367 54.840 -0.008 0.000 0.810 36 L CB 0.772 42.843 42.059 0.019 0.000 1.205 36 L HN 0.615 nan 8.230 nan 0.000 0.422 37 W N 3.516 124.505 121.300 -0.519 0.000 3.066 37 W HA 0.707 5.365 4.660 -0.002 0.000 0.330 37 W C -1.547 174.743 176.519 -0.383 0.000 1.253 37 W CA -1.295 55.745 57.345 -0.508 0.000 1.187 37 W CB 1.298 30.215 29.460 -0.905 0.000 1.434 37 W HN 0.571 nan 8.180 nan 0.000 0.572 38 R N 1.304 121.643 120.500 -0.268 0.000 2.710 38 R HA 0.628 4.967 4.340 -0.002 0.000 0.270 38 R C -1.239 174.952 176.300 -0.183 0.000 1.021 38 R CA -0.848 54.980 56.100 -0.454 0.000 0.889 38 R CB 1.802 31.804 30.300 -0.497 0.000 1.243 38 R HN 0.424 nan 8.270 nan 0.000 0.464 39 N N -0.002 118.522 118.700 -0.293 0.000 2.292 39 N HA 0.539 5.278 4.740 -0.002 0.000 0.303 39 N C -1.168 174.247 175.510 -0.158 0.000 1.140 39 N CA -0.719 52.258 53.050 -0.122 0.000 0.788 39 N CB 2.228 40.641 38.487 -0.123 0.000 1.361 39 N HN 0.748 nan 8.380 nan 0.000 0.489 40 A N 0.085 122.841 122.820 -0.106 0.000 2.312 40 A HA 0.423 4.742 4.320 -0.002 0.000 0.326 40 A C -0.653 176.808 177.584 -0.204 0.000 1.172 40 A CA -0.493 51.442 52.037 -0.169 0.000 0.821 40 A CB 0.002 18.921 19.000 -0.134 0.000 1.166 40 A HN 0.693 nan 8.150 nan 0.000 0.493 41 D N 1.281 121.548 120.400 -0.222 0.000 3.126 41 D HA -0.102 4.537 4.640 -0.002 0.000 0.197 41 D C -0.092 176.048 176.300 -0.266 0.000 1.254 41 D CA 1.970 55.845 54.000 -0.209 0.000 0.785 41 D CB -0.750 39.984 40.800 -0.109 0.000 0.861 41 D HN 0.471 nan 8.370 nan 0.000 0.392 42 T N -0.236 114.092 114.554 -0.377 0.000 2.900 42 T HA 0.604 4.953 4.350 -0.002 0.000 0.303 42 T C -0.432 174.085 174.700 -0.305 0.000 1.142 42 T CA -0.665 61.259 62.100 -0.293 0.000 1.007 42 T CB 2.354 71.094 68.868 -0.213 0.000 1.156 42 T HN -0.081 nan 8.240 nan 0.000 0.490 43 V N 2.617 122.408 119.914 -0.205 0.000 2.444 43 V HA 0.513 4.632 4.120 -0.002 0.000 0.294 43 V C -0.541 175.438 176.094 -0.191 0.000 1.022 43 V CA -0.698 61.497 62.300 -0.176 0.000 0.850 43 V CB 1.847 33.616 31.823 -0.090 0.000 0.992 43 V HN 0.716 nan 8.190 nan 0.000 0.426 44 V N 6.775 126.550 119.914 -0.232 0.000 2.328 44 V HA 0.494 4.613 4.120 -0.002 0.000 0.278 44 V C 0.043 176.038 176.094 -0.165 0.000 1.021 44 V CA -0.415 61.793 62.300 -0.153 0.000 0.838 44 V CB 1.331 33.101 31.823 -0.088 0.000 0.999 44 V HN 0.786 nan 8.190 nan 0.000 0.447 45 I N 1.903 122.372 120.570 -0.169 0.000 2.577 45 I HA 0.890 5.059 4.170 -0.002 0.000 0.305 45 I C 0.845 176.880 176.117 -0.138 0.000 0.986 45 I CA -0.493 60.697 61.300 -0.183 0.000 1.189 45 I CB 1.487 39.330 38.000 -0.263 0.000 1.355 45 I HN 0.595 nan 8.210 nan 0.000 0.476 46 G N 3.471 112.201 108.800 -0.116 0.000 2.699 46 G HA2 0.082 4.040 3.960 -0.002 0.000 0.246 46 G HA3 0.082 4.040 3.960 -0.002 0.000 0.246 46 G C 0.815 175.647 174.900 -0.113 0.000 1.219 46 G CA -0.345 44.713 45.100 -0.071 0.000 0.866 46 G HN 1.010 nan 8.290 nan 0.000 0.572 47 R N -0.365 120.098 120.500 -0.061 0.000 2.148 47 R HA 0.092 4.430 4.340 -0.002 0.000 0.227 47 R C 1.660 177.861 176.300 -0.164 0.000 1.103 47 R CA 1.579 57.611 56.100 -0.112 0.000 0.983 47 R CB -0.102 30.219 30.300 0.035 0.000 0.874 47 R HN 0.375 nan 8.270 nan 0.000 0.451 48 A N 0.871 123.629 122.820 -0.103 0.000 2.507 48 A HA 0.204 4.523 4.320 -0.002 0.000 0.270 48 A C -0.141 177.382 177.584 -0.102 0.000 1.318 48 A CA -0.481 51.505 52.037 -0.085 0.000 0.924 48 A CB 0.126 19.104 19.000 -0.037 0.000 1.061 48 A HN 0.376 nan 8.150 nan 0.000 0.516 49 Q N 0.351 120.057 119.800 -0.156 0.000 2.214 49 Q HA 0.239 4.578 4.340 -0.002 0.000 0.251 49 Q C -0.698 175.177 176.000 -0.209 0.000 0.936 49 Q CA -0.791 54.913 55.803 -0.165 0.000 0.894 49 Q CB 1.232 29.863 28.738 -0.179 0.000 1.252 49 Q HN 0.396 nan 8.270 nan 0.000 0.448 50 N N 2.619 121.205 118.700 -0.189 0.000 2.457 50 N HA 0.151 4.890 4.740 -0.002 0.000 0.250 50 N C -2.068 173.275 175.510 -0.278 0.000 0.982 50 N CA -2.081 50.834 53.050 -0.224 0.000 0.941 50 N CB 1.218 39.560 38.487 -0.241 0.000 1.120 50 N HN 0.307 nan 8.380 nan 0.000 0.505 51 P HA -0.092 nan 4.420 nan 0.000 0.215 51 P C 1.390 178.490 177.300 -0.334 0.000 1.157 51 P CA 1.172 63.957 63.100 -0.525 0.000 0.863 51 P CB 0.025 31.185 31.700 -0.900 0.000 0.787 52 W N 1.147 122.392 121.300 -0.092 0.000 2.350 52 W HA -0.129 4.529 4.660 -0.003 0.000 0.289 52 W C 2.326 178.775 176.519 -0.118 0.000 1.215 52 W CA 1.407 58.715 57.345 -0.062 0.000 1.236 52 W CB -1.120 28.315 29.460 -0.043 0.000 1.130 52 W HN 0.129 nan 8.180 nan 0.000 0.541 53 K N 0.821 121.238 120.400 0.029 0.000 2.116 53 K HA -0.108 4.210 4.320 -0.002 0.000 0.203 53 K C 1.548 178.124 176.600 -0.041 0.000 1.052 53 K CA 1.351 57.620 56.287 -0.030 0.000 0.952 53 K CB -0.174 32.272 32.500 -0.089 0.000 0.729 53 K HN -0.222 nan 8.250 nan 0.000 0.446 54 E N -0.059 120.093 120.200 -0.080 0.000 2.472 54 E HA 0.102 4.451 4.350 -0.002 0.000 0.196 54 E C -0.012 176.545 176.600 -0.072 0.000 1.033 54 E CA 0.409 56.757 56.400 -0.086 0.000 0.886 54 E CB 0.377 30.002 29.700 -0.126 0.000 0.944 54 E HN 0.502 nan 8.360 nan 0.000 0.492 55 C N -1.236 118.031 119.300 -0.055 0.000 3.303 55 C HA 0.361 4.819 4.460 -0.002 0.000 0.340 55 C C -0.062 174.943 174.990 0.025 0.000 1.274 55 C CA -1.381 57.625 59.018 -0.021 0.000 1.234 55 C CB 0.764 28.482 27.740 -0.037 0.000 1.532 55 C HN 0.030 nan 8.230 nan 0.000 0.483 56 N N 1.556 120.293 118.700 0.061 0.000 2.971 56 N HA 0.068 4.807 4.740 -0.002 0.000 0.294 56 N C 1.577 177.169 175.510 0.138 0.000 1.210 56 N CA 0.878 53.983 53.050 0.091 0.000 1.157 56 N CB 0.762 39.289 38.487 0.067 0.000 1.450 56 N HN 1.004 nan 8.380 nan 0.000 0.527 57 T N -0.536 114.096 114.554 0.129 0.000 2.699 57 T HA -0.256 4.093 4.350 -0.002 0.000 0.268 57 T C 1.881 176.686 174.700 0.175 0.000 1.036 57 T CA 0.982 63.176 62.100 0.158 0.000 1.147 57 T CB -0.051 68.946 68.868 0.214 0.000 0.862 57 T HN 0.437 nan 8.240 nan 0.000 0.446 58 R N 1.145 121.742 120.500 0.163 0.000 2.080 58 R HA -0.094 4.245 4.340 -0.002 0.000 0.236 58 R C 2.865 179.249 176.300 0.141 0.000 1.137 58 R CA 1.602 57.783 56.100 0.136 0.000 0.943 58 R CB -0.255 30.110 30.300 0.108 0.000 0.846 58 R HN 0.428 nan 8.270 nan 0.000 0.431 59 R N -0.209 120.387 120.500 0.160 0.000 2.127 59 R HA -0.142 4.197 4.340 -0.002 0.000 0.238 59 R C 2.402 178.894 176.300 0.320 0.000 1.134 59 R CA 2.098 58.327 56.100 0.215 0.000 0.975 59 R CB -0.246 30.160 30.300 0.177 0.000 0.865 59 R HN 0.359 nan 8.270 nan 0.000 0.447 60 M N -0.265 119.484 119.600 0.248 0.000 2.077 60 M HA -0.157 4.321 4.480 -0.002 0.000 0.261 60 M C 2.252 178.585 176.300 0.055 0.000 1.070 60 M CA 1.570 56.897 55.300 0.045 0.000 1.125 60 M CB -0.281 32.320 32.600 0.002 0.000 1.339 60 M HN 0.102 nan 8.290 nan 0.000 0.409 61 E N 0.407 120.672 120.200 0.109 0.000 2.209 61 E HA -0.236 4.113 4.350 -0.002 0.000 0.196 61 E C 1.767 178.420 176.600 0.089 0.000 0.993 61 E CA 1.212 57.677 56.400 0.108 0.000 0.819 61 E CB 0.142 29.915 29.700 0.122 0.000 0.745 61 E HN 0.475 nan 8.360 nan 0.000 0.477 62 E N -0.284 119.977 120.200 0.102 0.000 2.086 62 E HA -0.101 4.248 4.350 -0.002 0.000 0.190 62 E C 0.596 177.251 176.600 0.092 0.000 0.975 62 E CA 0.849 57.306 56.400 0.094 0.000 0.813 62 E CB 0.324 30.087 29.700 0.105 0.000 0.768 62 E HN 0.143 nan 8.360 nan 0.000 0.457 63 D N 0.762 121.231 120.400 0.115 0.000 2.395 63 D HA 0.055 4.694 4.640 -0.002 0.000 0.226 63 D C -0.575 175.742 176.300 0.029 0.000 1.146 63 D CA -0.001 54.063 54.000 0.107 0.000 0.830 63 D CB -0.099 40.846 40.800 0.241 0.000 0.958 63 D HN 0.049 nan 8.370 nan 0.000 0.501 64 N N 0.498 119.210 118.700 0.019 0.000 2.669 64 N HA -0.164 4.574 4.740 -0.002 0.000 0.266 64 N C -0.949 174.517 175.510 -0.072 0.000 1.024 64 N CA 0.382 53.428 53.050 -0.007 0.000 0.766 64 N CB -0.643 37.846 38.487 0.004 0.000 0.898 64 N HN 0.036 nan 8.380 nan 0.000 0.548 65 V N 1.307 121.147 119.914 -0.123 0.000 2.370 65 V HA 0.253 4.371 4.120 -0.002 0.000 0.283 65 V C 0.930 176.925 176.094 -0.166 0.000 1.023 65 V CA -0.764 61.402 62.300 -0.223 0.000 0.857 65 V CB 1.813 33.342 31.823 -0.490 0.000 0.985 65 V HN 0.255 nan 8.190 nan 0.000 0.443 66 R N 3.953 124.328 120.500 -0.209 0.000 2.370 66 R HA 0.348 4.687 4.340 -0.002 0.000 0.309 66 R C -0.664 175.518 176.300 -0.197 0.000 1.059 66 R CA -0.453 55.494 56.100 -0.255 0.000 0.981 66 R CB 0.489 30.490 30.300 -0.498 0.000 0.972 66 R HN 0.618 nan 8.270 nan 0.000 0.437 67 L N 4.618 125.791 121.223 -0.082 0.000 2.265 67 L HA 0.534 4.872 4.340 -0.002 0.000 0.288 67 L C -1.084 175.776 176.870 -0.018 0.000 1.058 67 L CA 0.108 54.860 54.840 -0.147 0.000 0.809 67 L CB 1.359 43.219 42.059 -0.333 0.000 1.179 67 L HN 0.761 nan 8.230 nan 0.000 0.429 68 A N 6.071 128.874 122.820 -0.029 0.000 2.332 68 A HA 0.593 4.912 4.320 -0.002 0.000 0.300 68 A C -0.443 177.152 177.584 0.018 0.000 1.153 68 A CA -0.779 51.355 52.037 0.161 0.000 0.764 68 A CB 0.661 19.798 19.000 0.228 0.000 1.174 68 A HN 0.789 nan 8.150 nan 0.000 0.467 69 R N 2.527 122.995 120.500 -0.054 0.000 2.340 69 R HA 0.391 4.730 4.340 -0.002 0.000 0.300 69 R C 0.340 176.746 176.300 0.178 0.000 1.069 69 R CA -0.341 55.660 56.100 -0.167 0.000 0.984 69 R CB 0.575 30.471 30.300 -0.674 0.000 1.003 69 R HN 0.907 nan 8.270 nan 0.000 0.459 70 R N 1.425 122.020 120.500 0.159 0.000 2.608 70 R HA 0.269 4.608 4.340 -0.002 0.000 0.255 70 R C 0.343 176.859 176.300 0.359 0.000 1.086 70 R CA -0.383 55.903 56.100 0.310 0.000 1.125 70 R CB 1.067 31.558 30.300 0.318 0.000 1.193 70 R HN 0.678 nan 8.270 nan 0.000 0.553 71 S N -0.960 114.958 115.700 0.362 0.000 2.548 71 S HA 0.016 4.485 4.470 -0.002 0.000 0.215 71 S C 0.554 175.271 174.600 0.194 0.000 0.976 71 S CA -0.129 58.261 58.200 0.317 0.000 0.908 71 S CB -0.153 63.182 63.200 0.224 0.000 0.781 71 S HN 0.666 nan 8.310 nan 0.000 0.519 72 S N 0.697 116.530 115.700 0.222 0.000 2.681 72 S HA 0.759 5.227 4.470 -0.002 0.000 0.270 72 S C 0.785 175.439 174.600 0.088 0.000 1.209 72 S CA -0.410 57.857 58.200 0.111 0.000 0.988 72 S CB 0.395 63.753 63.200 0.264 0.000 1.006 72 S HN 0.458 nan 8.310 nan 0.000 0.558 73 G N -1.023 107.804 108.800 0.045 0.000 2.508 73 G HA2 0.614 4.573 3.960 -0.002 0.000 0.278 73 G HA3 0.614 4.573 3.960 -0.002 0.000 0.278 73 G C 0.497 175.404 174.900 0.012 0.000 1.389 73 G CA -0.372 44.744 45.100 0.027 0.000 1.050 73 G HN 1.834 nan 8.290 nan 0.000 0.522 74 G N -2.615 106.181 108.800 -0.006 0.000 2.566 74 G HA2 0.457 4.416 3.960 -0.002 0.000 0.599 74 G HA3 0.457 4.416 3.960 -0.002 0.000 0.599 74 G C 0.290 175.159 174.900 -0.052 0.000 1.292 74 G CA -0.012 45.070 45.100 -0.029 0.000 0.922 74 G HN 1.639 nan 8.290 nan 0.000 0.514 75 G N -0.778 107.983 108.800 -0.064 0.000 2.641 75 G HA2 0.864 4.823 3.960 -0.002 0.000 0.239 75 G HA3 0.864 4.823 3.960 -0.002 0.000 0.239 75 G C 0.336 175.173 174.900 -0.104 0.000 1.402 75 G CA 0.507 45.560 45.100 -0.079 0.000 1.046 75 G HN 2.124 nan 8.290 nan 0.000 0.565 76 A N -0.836 121.919 122.820 -0.109 0.000 2.292 76 A HA 0.672 4.991 4.320 -0.002 0.000 0.319 76 A C -0.047 177.456 177.584 -0.134 0.000 1.206 76 A CA -0.310 51.649 52.037 -0.131 0.000 0.835 76 A CB 0.986 19.909 19.000 -0.127 0.000 1.164 76 A HN 1.778 nan 8.150 nan 0.000 0.505 77 V N 0.087 119.883 119.914 -0.196 0.000 3.046 77 V HA 0.893 5.012 4.120 -0.002 0.000 0.316 77 V C -0.715 175.202 176.094 -0.294 0.000 1.104 77 V CA -1.022 61.135 62.300 -0.238 0.000 1.006 77 V CB 1.665 33.292 31.823 -0.328 0.000 1.058 77 V HN 0.960 nan 8.190 nan 0.000 0.440 78 F N 1.639 121.357 119.950 -0.387 0.000 2.469 78 F HA 0.760 5.285 4.527 -0.002 0.000 0.332 78 F C -0.308 175.286 175.800 -0.343 0.000 1.103 78 F CA -0.266 57.543 58.000 -0.318 0.000 0.979 78 F CB 1.407 40.335 39.000 -0.120 0.000 1.137 78 F HN 0.774 nan 8.300 nan 0.000 0.463 79 H N 3.621 122.020 119.070 -1.118 0.000 2.589 79 H HA 0.464 5.019 4.556 -0.002 0.000 0.351 79 H C -1.347 173.367 175.328 -1.023 0.000 1.074 79 H CA -0.945 54.580 56.048 -0.873 0.000 1.203 79 H CB 1.603 31.040 29.762 -0.541 0.000 1.558 79 H HN 0.658 nan 8.280 nan 0.000 0.522 80 D N 2.097 122.203 120.400 -0.490 0.000 2.602 80 D HA 0.053 4.692 4.640 -0.002 0.000 0.236 80 D C 0.728 176.887 176.300 -0.236 0.000 1.209 80 D CA -0.878 52.931 54.000 -0.318 0.000 0.831 80 D CB 0.796 41.494 40.800 -0.169 0.000 1.478 80 D HN 0.431 nan 8.370 nan 0.000 0.438 81 L N 0.525 121.605 121.223 -0.238 0.000 2.302 81 L HA -0.158 4.181 4.340 -0.002 0.000 0.218 81 L C 2.194 178.945 176.870 -0.198 0.000 1.100 81 L CA 1.957 56.639 54.840 -0.263 0.000 0.774 81 L CB -0.616 41.257 42.059 -0.310 0.000 0.896 81 L HN 0.734 nan 8.230 nan 0.000 0.439 82 G N -0.543 108.180 108.800 -0.129 0.000 2.598 82 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.215 82 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.215 82 G C 0.489 175.345 174.900 -0.074 0.000 1.131 82 G CA 0.124 45.183 45.100 -0.070 0.000 0.785 82 G HN 0.527 nan 8.290 nan 0.000 0.539 83 N N -0.755 117.864 118.700 -0.134 0.000 2.362 83 N HA 0.446 5.184 4.740 -0.002 0.000 0.298 83 N C -1.190 174.155 175.510 -0.275 0.000 1.048 83 N CA -0.448 52.514 53.050 -0.147 0.000 0.858 83 N CB 1.589 40.021 38.487 -0.093 0.000 1.218 83 N HN -0.174 nan 8.380 nan 0.000 0.488 84 T N 2.867 117.290 114.554 -0.217 0.000 2.797 84 T HA 0.386 4.735 4.350 -0.002 0.000 0.279 84 T C -0.734 173.736 174.700 -0.384 0.000 0.991 84 T CA -0.301 61.652 62.100 -0.244 0.000 0.979 84 T CB 0.350 69.252 68.868 0.057 0.000 0.943 84 T HN 0.541 nan 8.240 nan 0.000 0.444 85 C N 4.345 123.234 119.300 -0.686 0.000 2.358 85 C HA 0.834 5.292 4.460 -0.002 0.000 0.342 85 C C -0.433 174.166 174.990 -0.653 0.000 1.234 85 C CA -0.987 57.426 59.018 -1.008 0.000 1.969 85 C CB -0.688 25.827 27.740 -2.042 0.000 2.346 85 C HN 0.886 nan 8.230 nan 0.000 0.525 86 F N 0.376 120.110 119.950 -0.358 0.000 2.561 86 F HA 0.701 5.227 4.527 -0.002 0.000 0.313 86 F C -0.423 175.368 175.800 -0.015 0.000 1.126 86 F CA -0.876 57.004 58.000 -0.199 0.000 0.918 86 F CB 0.652 39.520 39.000 -0.220 0.000 1.199 86 F HN 0.371 nan 8.300 nan 0.000 0.444 87 T N 4.136 118.808 114.554 0.197 0.000 2.807 87 T HA 0.602 4.950 4.350 -0.002 0.000 0.279 87 T C -1.420 173.242 174.700 -0.064 0.000 0.993 87 T CA -0.297 61.930 62.100 0.212 0.000 0.970 87 T CB 0.949 69.938 68.868 0.201 0.000 0.950 87 T HN 0.430 nan 8.240 nan 0.000 0.441 88 F N 2.982 123.161 119.950 0.381 0.000 2.434 88 F HA 0.518 5.044 4.527 -0.002 0.000 0.355 88 F C 0.241 176.275 175.800 0.390 0.000 1.115 88 F CA -0.959 57.205 58.000 0.274 0.000 1.010 88 F CB 0.980 40.093 39.000 0.187 0.000 1.234 88 F HN 0.278 nan 8.300 nan 0.000 0.439 89 M N 3.201 123.104 119.600 0.505 0.000 2.367 89 M HA 0.849 5.327 4.480 -0.002 0.000 0.339 89 M C -0.281 176.318 176.300 0.498 0.000 1.177 89 M CA -0.507 55.131 55.300 0.563 0.000 1.068 89 M CB 1.940 34.846 32.600 0.510 0.000 1.602 89 M HN 0.625 nan 8.290 nan 0.000 0.457 90 A N 0.993 124.128 122.820 0.526 0.000 2.608 90 A HA 0.794 5.113 4.320 -0.002 0.000 0.292 90 A C -0.719 177.075 177.584 0.351 0.000 1.066 90 A CA -0.618 51.655 52.037 0.394 0.000 0.676 90 A CB 0.920 20.150 19.000 0.384 0.000 1.277 90 A HN 0.907 nan 8.150 nan 0.000 0.413 91 G N 0.166 109.099 108.800 0.223 0.000 2.477 91 G HA2 0.557 4.516 3.960 -0.002 0.000 0.304 91 G HA3 0.557 4.516 3.960 -0.002 0.000 0.304 91 G C -0.328 174.681 174.900 0.182 0.000 1.175 91 G CA -0.580 44.612 45.100 0.153 0.000 0.907 91 G HN 0.761 nan 8.290 nan 0.000 0.509 92 K N 0.564 121.041 120.400 0.129 0.000 2.090 92 K HA 0.317 4.636 4.320 -0.002 0.000 0.249 92 K C -1.603 175.049 176.600 0.087 0.000 0.995 92 K CA -1.451 54.912 56.287 0.127 0.000 0.914 92 K CB 1.577 34.128 32.500 0.086 0.000 1.057 92 K HN 0.287 nan 8.250 nan 0.000 0.462 93 P HA 0.020 nan 4.420 nan 0.000 0.253 93 P C 0.200 177.577 177.300 0.129 0.000 1.459 93 P CA 0.418 63.578 63.100 0.100 0.000 0.908 93 P CB 0.240 31.983 31.700 0.071 0.000 1.470 94 E N -0.210 120.078 120.200 0.147 0.000 2.216 94 E HA -0.120 4.229 4.350 -0.002 0.000 0.192 94 E C 0.015 176.729 176.600 0.190 0.000 0.988 94 E CA -0.267 56.225 56.400 0.153 0.000 0.834 94 E CB -0.225 29.563 29.700 0.146 0.000 0.772 94 E HN 0.250 nan 8.360 nan 0.000 0.479 95 Y N 2.011 122.382 120.300 0.119 0.000 2.802 95 Y HA -0.088 4.461 4.550 -0.001 0.000 0.333 95 Y C -0.723 175.244 175.900 0.112 0.000 1.244 95 Y CA 0.719 58.904 58.100 0.142 0.000 1.558 95 Y CB 0.382 38.931 38.460 0.149 0.000 1.233 95 Y HN -0.088 nan 8.280 nan 0.000 0.547 96 D N 6.291 126.451 120.400 -0.400 0.000 2.891 96 D HA 0.046 4.685 4.640 -0.002 0.000 0.224 96 D C 0.103 176.158 176.300 -0.409 0.000 1.321 96 D CA -0.577 53.249 54.000 -0.290 0.000 0.929 96 D CB 1.318 42.073 40.800 -0.076 0.000 1.551 96 D HN 0.667 nan 8.370 nan 0.000 0.574 97 K N 2.144 122.359 120.400 -0.308 0.000 2.360 97 K HA -0.061 4.258 4.320 -0.002 0.000 0.201 97 K C 0.668 177.253 176.600 -0.024 0.000 1.046 97 K CA 1.187 57.456 56.287 -0.030 0.000 0.945 97 K CB -0.105 32.502 32.500 0.179 0.000 0.750 97 K HN 0.354 nan 8.250 nan 0.000 0.464 98 T N 1.543 116.048 114.554 -0.082 0.000 2.857 98 T HA -0.047 4.302 4.350 -0.002 0.000 0.266 98 T C 1.874 176.470 174.700 -0.173 0.000 1.048 98 T CA 1.095 63.146 62.100 -0.082 0.000 1.139 98 T CB -0.100 68.735 68.868 -0.056 0.000 0.874 98 T HN 0.089 nan 8.240 nan 0.000 0.455 99 I N 2.415 122.850 120.570 -0.226 0.000 2.179 99 I HA -0.169 3.999 4.170 -0.002 0.000 0.242 99 I C 2.717 178.509 176.117 -0.542 0.000 1.088 99 I CA 1.361 62.440 61.300 -0.369 0.000 1.357 99 I CB -0.780 37.038 38.000 -0.304 0.000 1.051 99 I HN 0.279 nan 8.210 nan 0.000 0.409 100 S N -1.327 114.053 115.700 -0.534 0.000 2.428 100 S HA -0.110 4.358 4.470 -0.002 0.000 0.230 100 S C 1.969 176.165 174.600 -0.672 0.000 1.014 100 S CA 1.324 59.016 58.200 -0.848 0.000 0.957 100 S CB -1.003 61.734 63.200 -0.772 0.000 0.784 100 S HN 0.423 nan 8.310 nan 0.000 0.499 101 T N 3.325 117.633 114.554 -0.410 0.000 2.668 101 T HA -0.091 4.258 4.350 -0.002 0.000 0.262 101 T C 2.350 176.919 174.700 -0.219 0.000 1.045 101 T CA 1.907 63.871 62.100 -0.227 0.000 1.152 101 T CB -0.835 68.007 68.868 -0.042 0.000 0.864 101 T HN 0.751 nan 8.240 nan 0.000 0.419 102 S N 1.782 117.355 115.700 -0.211 0.000 2.419 102 S HA -0.046 4.422 4.470 -0.002 0.000 0.235 102 S C 2.050 176.520 174.600 -0.216 0.000 1.019 102 S CA 0.837 58.933 58.200 -0.174 0.000 0.982 102 S CB -0.877 62.235 63.200 -0.148 0.000 0.789 102 S HN 0.462 nan 8.310 nan 0.000 0.490 103 I N 1.228 121.592 120.570 -0.344 0.000 2.493 103 I HA -0.112 4.057 4.170 -0.002 0.000 0.254 103 I C 2.185 178.150 176.117 -0.252 0.000 1.160 103 I CA 0.808 61.908 61.300 -0.334 0.000 1.445 103 I CB -0.356 37.329 38.000 -0.526 0.000 1.086 103 I HN 0.246 nan 8.210 nan 0.000 0.433 104 V N 0.851 120.590 119.914 -0.291 0.000 2.302 104 V HA -0.201 3.918 4.120 -0.002 0.000 0.243 104 V C 2.332 178.344 176.094 -0.137 0.000 1.036 104 V CA 1.266 63.416 62.300 -0.251 0.000 1.020 104 V CB -0.502 31.118 31.823 -0.339 0.000 0.657 104 V HN 0.317 nan 8.190 nan 0.000 0.453 105 L N 0.556 121.714 121.223 -0.108 0.000 2.129 105 L HA -0.237 4.101 4.340 -0.002 0.000 0.212 105 L C 2.062 178.900 176.870 -0.054 0.000 1.087 105 L CA 2.094 56.898 54.840 -0.059 0.000 0.757 105 L CB -0.822 41.209 42.059 -0.047 0.000 0.896 105 L HN 0.482 nan 8.230 nan 0.000 0.434 106 N N -0.638 118.020 118.700 -0.070 0.000 2.424 106 N HA 0.025 4.764 4.740 -0.002 0.000 0.178 106 N C 1.865 177.350 175.510 -0.041 0.000 1.060 106 N CA 0.558 53.579 53.050 -0.049 0.000 0.901 106 N CB 0.067 38.524 38.487 -0.050 0.000 0.979 106 N HN 0.275 nan 8.380 nan 0.000 0.451 107 A N 0.979 123.766 122.820 -0.055 0.000 1.930 107 A HA 0.051 4.370 4.320 -0.002 0.000 0.215 107 A C 2.064 179.629 177.584 -0.032 0.000 1.176 107 A CA 0.583 52.595 52.037 -0.042 0.000 0.632 107 A CB -0.363 18.602 19.000 -0.058 0.000 0.819 107 A HN 0.109 nan 8.150 nan 0.000 0.445 108 L N -0.599 120.603 121.223 -0.035 0.000 2.005 108 L HA -0.174 4.165 4.340 -0.002 0.000 0.207 108 L C 2.426 179.288 176.870 -0.013 0.000 1.072 108 L CA 1.681 56.509 54.840 -0.019 0.000 0.744 108 L CB -0.571 41.479 42.059 -0.014 0.000 0.895 108 L HN 0.397 nan 8.230 nan 0.000 0.433 109 N N -0.127 118.564 118.700 -0.015 0.000 2.348 109 N HA -0.150 4.589 4.740 -0.002 0.000 0.185 109 N C 1.595 177.101 175.510 -0.007 0.000 1.019 109 N CA 1.166 54.210 53.050 -0.010 0.000 0.880 109 N CB 0.031 38.511 38.487 -0.011 0.000 0.965 109 N HN 0.328 nan 8.380 nan 0.000 0.437 110 A N -0.373 122.442 122.820 -0.009 0.000 2.016 110 A HA 0.082 4.400 4.320 -0.002 0.000 0.217 110 A C 1.827 179.410 177.584 -0.002 0.000 1.162 110 A CA 0.522 52.557 52.037 -0.004 0.000 0.662 110 A CB -0.301 18.698 19.000 -0.002 0.000 0.812 110 A HN 0.311 nan 8.150 nan 0.000 0.450 111 L N -0.530 120.690 121.223 -0.005 0.000 2.627 111 L HA 0.172 4.511 4.340 -0.002 0.000 0.233 111 L C 1.294 178.164 176.870 -0.001 0.000 1.144 111 L CA 0.495 55.333 54.840 -0.003 0.000 0.892 111 L CB -0.242 41.814 42.059 -0.005 0.000 1.039 111 L HN 0.560 nan 8.230 nan 0.000 0.442 112 G N 0.552 109.351 108.800 -0.001 0.000 2.341 112 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.278 112 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.278 112 G C -0.414 174.486 174.900 0.001 0.000 1.111 112 G CA 0.006 45.106 45.100 0.000 0.000 0.982 112 G HN 0.108 nan 8.290 nan 0.000 0.502 113 V N -0.032 119.882 119.914 -0.000 0.000 2.610 113 V HA 0.645 4.764 4.120 -0.002 0.000 0.298 113 V C 0.450 176.545 176.094 0.001 0.000 1.067 113 V CA -0.237 62.064 62.300 0.002 0.000 0.894 113 V CB 1.708 33.533 31.823 0.004 0.000 1.015 113 V HN 0.727 nan 8.190 nan 0.000 0.432 114 S N 3.297 118.998 115.700 0.002 0.000 2.565 114 S HA 0.807 5.276 4.470 -0.002 0.000 0.274 114 S C 0.039 174.642 174.600 0.006 0.000 1.309 114 S CA 0.415 58.617 58.200 0.003 0.000 1.043 114 S CB 1.058 64.260 63.200 0.003 0.000 0.939 114 S HN 1.704 nan 8.310 nan 0.000 0.504 115 A N 4.080 126.905 122.820 0.007 0.000 2.475 115 A HA 0.403 4.722 4.320 -0.002 0.000 0.300 115 A C -0.412 177.182 177.584 0.016 0.000 1.089 115 A CA -0.784 51.261 52.037 0.014 0.000 0.948 115 A CB 0.138 19.148 19.000 0.018 0.000 1.508 115 A HN 0.900 nan 8.150 nan 0.000 0.385 116 E N 1.796 122.006 120.200 0.017 0.000 2.369 116 E HA 0.699 5.047 4.350 -0.002 0.000 0.255 116 E C 0.464 177.083 176.600 0.032 0.000 1.172 116 E CA -0.164 56.248 56.400 0.020 0.000 0.932 116 E CB 0.940 30.651 29.700 0.017 0.000 1.040 116 E HN 1.046 nan 8.360 nan 0.000 0.454 117 A N 0.877 123.719 122.820 0.037 0.000 2.279 117 A HA 0.548 4.867 4.320 -0.002 0.000 0.303 117 A C -0.388 177.225 177.584 0.049 0.000 1.108 117 A CA -0.164 51.906 52.037 0.055 0.000 0.830 117 A CB 0.895 19.935 19.000 0.068 0.000 1.106 117 A HN 0.734 nan 8.150 nan 0.000 0.493 118 S N -0.403 115.332 115.700 0.058 0.000 2.564 118 S HA 0.764 5.233 4.470 -0.002 0.000 0.274 118 S C 0.446 175.081 174.600 0.057 0.000 1.124 118 S CA 0.141 58.370 58.200 0.048 0.000 0.869 118 S CB 0.913 64.136 63.200 0.038 0.000 1.105 118 S HN 2.704 nan 8.310 nan 0.000 0.472 119 G N 2.573 111.402 108.800 0.048 0.000 2.594 119 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.297 119 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.297 119 G C 0.479 175.421 174.900 0.070 0.000 1.273 119 G CA 0.661 45.792 45.100 0.051 0.000 0.974 119 G HN 0.891 nan 8.290 nan 0.000 0.552 120 R N 0.051 120.603 120.500 0.087 0.000 2.195 120 R HA 0.122 4.461 4.340 -0.002 0.000 0.197 120 R C 1.194 177.621 176.300 0.211 0.000 0.990 120 R CA 0.994 57.166 56.100 0.122 0.000 1.048 120 R CB 0.090 30.453 30.300 0.105 0.000 0.997 120 R HN 0.463 nan 8.270 nan 0.000 0.502 121 N N 0.313 119.116 118.700 0.171 0.000 2.235 121 N HA 0.103 4.842 4.740 -0.002 0.000 0.231 121 N C -1.239 174.337 175.510 0.109 0.000 1.177 121 N CA 0.097 53.244 53.050 0.162 0.000 0.874 121 N CB 0.839 39.375 38.487 0.081 0.000 1.097 121 N HN -0.027 nan 8.380 nan 0.000 0.518 122 D N 0.499 120.967 120.400 0.113 0.000 2.498 122 D HA 0.364 5.003 4.640 -0.002 0.000 0.247 122 D C -0.465 175.893 176.300 0.096 0.000 1.070 122 D CA -0.295 53.756 54.000 0.085 0.000 0.842 122 D CB 2.273 43.107 40.800 0.057 0.000 1.361 122 D HN -0.078 nan 8.370 nan 0.000 0.484 123 L N 1.855 123.133 121.223 0.091 0.000 2.305 123 L HA 0.494 4.832 4.340 -0.002 0.000 0.284 123 L C 0.168 177.071 176.870 0.056 0.000 1.013 123 L CA -1.028 53.861 54.840 0.081 0.000 0.819 123 L CB 1.623 43.743 42.059 0.102 0.000 1.227 123 L HN 0.162 nan 8.230 nan 0.000 0.417 124 V N 2.100 122.040 119.914 0.043 0.000 3.096 124 V HA 0.863 4.982 4.120 -0.002 0.000 0.319 124 V C -0.083 176.027 176.094 0.025 0.000 1.103 124 V CA -0.554 61.764 62.300 0.031 0.000 1.016 124 V CB 1.996 33.835 31.823 0.026 0.000 1.090 124 V HN 0.536 nan 8.190 nan 0.000 0.449 125 V N -1.336 118.590 119.914 0.020 0.000 3.119 125 V HA 0.788 4.907 4.120 -0.002 0.000 0.311 125 V C -0.941 175.160 176.094 0.012 0.000 1.259 125 V CA -1.031 61.278 62.300 0.015 0.000 1.067 125 V CB 2.113 33.945 31.823 0.015 0.000 1.123 125 V HN 0.954 nan 8.190 nan 0.000 0.463 126 K N 1.913 122.319 120.400 0.009 0.000 2.323 126 K HA 0.738 5.057 4.320 -0.002 0.000 0.259 126 K C -0.456 176.147 176.600 0.005 0.000 0.947 126 K CA -0.078 56.214 56.287 0.007 0.000 0.819 126 K CB 1.744 34.247 32.500 0.006 0.000 1.109 126 K HN 1.189 nan 8.250 nan 0.000 0.429 127 T N -3.318 111.239 114.554 0.004 0.000 2.804 127 T HA 0.259 4.607 4.350 -0.002 0.000 0.290 127 T C 1.266 175.967 174.700 0.001 0.000 1.099 127 T CA -0.595 61.506 62.100 0.003 0.000 1.011 127 T CB 0.821 69.690 68.868 0.002 0.000 1.291 127 T HN 0.134 nan 8.240 nan 0.000 0.523 128 V N -1.606 118.309 119.914 0.000 0.000 2.759 128 V HA 0.036 4.154 4.120 -0.002 0.000 0.256 128 V C 2.035 178.129 176.094 -0.001 0.000 1.080 128 V CA 1.983 64.283 62.300 -0.000 0.000 1.101 128 V CB -1.165 30.658 31.823 -0.001 0.000 0.698 128 V HN 0.872 nan 8.190 nan 0.000 0.477 129 E N 0.566 120.766 120.200 -0.001 0.000 2.276 129 E HA 0.394 4.743 4.350 -0.002 0.000 0.193 129 E C 1.173 177.772 176.600 -0.001 0.000 0.983 129 E CA 1.067 57.466 56.400 -0.002 0.000 0.861 129 E CB 0.743 30.440 29.700 -0.004 0.000 0.817 129 E HN 0.793 nan 8.360 nan 0.000 0.485 130 G N -0.885 107.915 108.800 0.000 0.000 2.374 130 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.067 130 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.067 130 G C -1.445 173.457 174.900 0.003 0.000 1.023 130 G CA -0.305 44.795 45.100 0.001 0.000 1.131 130 G HN 0.041 nan 8.290 nan 0.000 0.436 131 D N 1.005 121.408 120.400 0.004 0.000 2.350 131 D HA 0.778 5.417 4.640 -0.002 0.000 0.245 131 D C -0.207 176.096 176.300 0.006 0.000 1.036 131 D CA -0.292 53.712 54.000 0.007 0.000 0.848 131 D CB 1.661 42.467 40.800 0.009 0.000 1.307 131 D HN 0.315 nan 8.370 nan 0.000 0.469 132 R N 1.371 121.876 120.500 0.008 0.000 2.628 132 R HA 0.311 4.650 4.340 -0.002 0.000 0.288 132 R C -0.179 176.129 176.300 0.013 0.000 0.980 132 R CA -0.794 55.311 56.100 0.008 0.000 0.891 132 R CB 2.266 32.569 30.300 0.006 0.000 1.188 132 R HN 0.298 nan 8.270 nan 0.000 0.450 133 K N 1.990 122.397 120.400 0.012 0.000 2.322 133 K HA 0.139 4.458 4.320 -0.002 0.000 0.283 133 K C 0.727 177.339 176.600 0.020 0.000 1.042 133 K CA 0.069 56.367 56.287 0.017 0.000 0.958 133 K CB 0.769 33.276 32.500 0.011 0.000 0.984 133 K HN 0.478 nan 8.250 nan 0.000 0.473 134 V N -0.404 119.528 119.914 0.031 0.000 3.548 134 V HA 0.242 4.361 4.120 -0.002 0.000 0.279 134 V C 0.112 176.234 176.094 0.047 0.000 1.446 134 V CA -0.120 62.201 62.300 0.035 0.000 1.023 134 V CB 0.765 32.611 31.823 0.038 0.000 0.820 134 V HN 0.533 nan 8.190 nan 0.000 0.438 135 S N -0.165 115.568 115.700 0.055 0.000 2.546 135 S HA 0.804 5.273 4.470 -0.002 0.000 0.272 135 S C -0.350 174.275 174.600 0.041 0.000 1.140 135 S CA 0.257 58.499 58.200 0.069 0.000 0.920 135 S CB 1.533 64.828 63.200 0.158 0.000 1.083 135 S HN 0.991 nan 8.310 nan 0.000 0.476 136 G N 1.809 110.600 108.800 -0.015 0.000 2.495 136 G HA2 0.658 4.616 3.960 -0.002 0.000 0.318 136 G HA3 0.658 4.616 3.960 -0.002 0.000 0.318 136 G C -1.191 173.634 174.900 -0.124 0.000 1.257 136 G CA -0.519 44.548 45.100 -0.055 0.000 0.962 136 G HN 0.735 nan 8.290 nan 0.000 0.483 137 S N -0.837 114.772 115.700 -0.152 0.000 2.548 137 S HA 0.866 5.335 4.470 -0.002 0.000 0.286 137 S C -0.277 173.981 174.600 -0.569 0.000 1.098 137 S CA -0.433 57.562 58.200 -0.342 0.000 0.930 137 S CB 1.965 65.017 63.200 -0.246 0.000 1.070 137 S HN 1.319 nan 8.310 nan 0.000 0.480 138 A N 1.753 124.174 122.820 -0.665 0.000 2.435 138 A HA 0.871 5.190 4.320 -0.002 0.000 0.304 138 A C -1.993 175.272 177.584 -0.531 0.000 1.064 138 A CA -0.696 51.036 52.037 -0.508 0.000 0.727 138 A CB 0.947 19.901 19.000 -0.077 0.000 1.284 138 A HN 0.732 nan 8.150 nan 0.000 0.415 139 Y N 0.209 120.516 120.300 0.012 0.000 2.462 139 Y HA 0.791 5.340 4.550 -0.002 0.000 0.346 139 Y C 0.186 175.868 175.900 -0.364 0.000 0.976 139 Y CA -0.910 57.119 58.100 -0.118 0.000 1.044 139 Y CB 1.877 40.322 38.460 -0.024 0.000 1.230 139 Y HN 0.707 nan 8.280 nan 0.000 0.455 140 R N 1.735 121.813 120.500 -0.702 0.000 2.561 140 R HA 0.541 4.880 4.340 -0.002 0.000 0.297 140 R C -1.541 174.417 176.300 -0.569 0.000 0.969 140 R CA -0.875 54.755 56.100 -0.784 0.000 0.879 140 R CB 1.306 30.754 30.300 -1.421 0.000 1.178 140 R HN 0.864 nan 8.270 nan 0.000 0.445 141 E N 1.555 121.578 120.200 -0.295 0.000 2.317 141 E HA 0.460 4.809 4.350 -0.002 0.000 0.270 141 E C -0.581 175.979 176.600 -0.066 0.000 0.885 141 E CA -0.699 55.571 56.400 -0.217 0.000 0.760 141 E CB 2.347 31.905 29.700 -0.237 0.000 1.227 141 E HN 0.840 nan 8.360 nan 0.000 0.434 142 T N -1.282 113.256 114.554 -0.027 0.000 2.541 142 T HA 0.345 4.693 4.350 -0.002 0.000 0.222 142 T C 0.707 175.390 174.700 -0.030 0.000 0.819 142 T CA -0.658 61.438 62.100 -0.007 0.000 1.203 142 T CB 0.431 69.304 68.868 0.009 0.000 1.640 142 T HN 0.140 nan 8.240 nan 0.000 0.507 143 K N 1.059 121.442 120.400 -0.028 0.000 2.308 143 K HA 0.162 4.480 4.320 -0.002 0.000 0.197 143 K C 0.925 177.513 176.600 -0.020 0.000 1.049 143 K CA 1.069 57.342 56.287 -0.023 0.000 0.991 143 K CB 0.070 32.559 32.500 -0.020 0.000 0.836 143 K HN 0.778 nan 8.250 nan 0.000 0.500 144 D N -0.480 119.900 120.400 -0.033 0.000 2.448 144 D HA 0.029 4.668 4.640 -0.002 0.000 0.256 144 D C 0.674 176.966 176.300 -0.013 0.000 1.108 144 D CA -0.044 53.944 54.000 -0.021 0.000 0.848 144 D CB 0.401 41.180 40.800 -0.035 0.000 1.281 144 D HN -0.056 nan 8.370 nan 0.000 0.509 145 R N -0.161 120.309 120.500 -0.050 0.000 3.006 145 R HA 0.822 5.160 4.340 -0.002 0.000 0.235 145 R C -0.047 176.295 176.300 0.070 0.000 1.362 145 R CA -0.924 55.165 56.100 -0.019 0.000 1.067 145 R CB 1.700 31.793 30.300 -0.344 0.000 1.396 145 R HN 0.077 nan 8.270 nan 0.000 0.504 146 G N 0.468 109.469 108.800 0.336 0.000 2.443 146 G HA2 0.366 4.325 3.960 -0.002 0.000 0.303 146 G HA3 0.366 4.325 3.960 -0.002 0.000 0.303 146 G C -1.514 173.634 174.900 0.414 0.000 1.613 146 G CA -0.984 44.114 45.100 -0.005 0.000 0.879 146 G HN 0.513 nan 8.290 nan 0.000 0.632 147 F N 0.341 120.377 119.950 0.144 0.000 2.561 147 F HA 0.875 5.401 4.527 -0.002 0.000 0.321 147 F C -0.593 175.490 175.800 0.471 0.000 1.065 147 F CA -1.354 56.823 58.000 0.294 0.000 0.934 147 F CB 2.178 41.061 39.000 -0.195 0.000 1.215 147 F HN 0.658 nan 8.300 nan 0.000 0.471 148 H N 2.511 122.108 119.070 0.877 0.000 2.708 148 H HA 0.416 4.971 4.556 -0.002 0.000 0.320 148 H C -1.372 174.396 175.328 0.733 0.000 0.991 148 H CA -0.674 55.849 56.048 0.791 0.000 1.243 148 H CB 0.725 30.920 29.762 0.721 0.000 1.446 148 H HN 0.915 nan 8.280 nan 0.000 0.502 149 H N 2.632 122.034 119.070 0.552 0.000 2.538 149 H HA 0.730 5.285 4.556 -0.002 0.000 0.353 149 H C -0.540 174.689 175.328 -0.166 0.000 1.109 149 H CA -1.224 54.946 56.048 0.203 0.000 1.192 149 H CB 2.143 31.962 29.762 0.095 0.000 1.555 149 H HN 0.667 nan 8.280 nan 0.000 0.518 150 G N 0.878 109.163 108.800 -0.859 0.000 3.086 150 G HA2 0.569 4.528 3.960 -0.002 0.000 0.282 150 G HA3 0.569 4.528 3.960 -0.002 0.000 0.282 150 G C -0.871 173.413 174.900 -1.027 0.000 1.343 150 G CA -0.540 44.007 45.100 -0.921 0.000 0.895 150 G HN 0.894 nan 8.290 nan 0.000 0.557 151 T N -2.310 111.938 114.554 -0.511 0.000 2.907 151 T HA 0.785 5.133 4.350 -0.002 0.000 0.290 151 T C -0.935 173.741 174.700 -0.040 0.000 1.066 151 T CA -0.778 61.147 62.100 -0.292 0.000 1.012 151 T CB 1.919 70.705 68.868 -0.137 0.000 1.184 151 T HN 0.468 nan 8.240 nan 0.000 0.522 152 L N 1.472 122.679 121.223 -0.028 0.000 2.470 152 L HA 0.428 4.767 4.340 -0.002 0.000 0.268 152 L C -1.108 175.766 176.870 0.007 0.000 0.964 152 L CA -0.945 53.921 54.840 0.044 0.000 0.839 152 L CB 2.114 44.231 42.059 0.097 0.000 1.276 152 L HN 0.609 nan 8.230 nan 0.000 0.403 153 L N 4.760 125.996 121.223 0.022 0.000 2.282 153 L HA 0.303 4.641 4.340 -0.002 0.000 0.287 153 L C 0.833 177.716 176.870 0.020 0.000 1.075 153 L CA -0.090 54.762 54.840 0.020 0.000 0.839 153 L CB 0.709 42.784 42.059 0.027 0.000 1.219 153 L HN 0.650 nan 8.230 nan 0.000 0.434 154 L N 2.152 123.383 121.223 0.014 0.000 2.276 154 L HA 0.209 4.547 4.340 -0.002 0.000 0.194 154 L C 0.886 177.764 176.870 0.014 0.000 1.099 154 L CA 0.420 55.270 54.840 0.017 0.000 0.800 154 L CB 0.016 42.088 42.059 0.023 0.000 0.994 154 L HN 0.638 nan 8.230 nan 0.000 0.475 155 N N 0.303 119.010 118.700 0.010 0.000 2.598 155 N HA 0.273 5.012 4.740 -0.002 0.000 0.295 155 N C -0.603 174.919 175.510 0.020 0.000 1.729 155 N CA -0.057 53.000 53.050 0.012 0.000 0.877 155 N CB 1.715 40.205 38.487 0.006 0.000 1.405 155 N HN 0.094 nan 8.380 nan 0.000 0.491 156 A N 0.813 123.656 122.820 0.038 0.000 2.409 156 A HA 0.101 4.420 4.320 -0.002 0.000 0.262 156 A C 0.285 177.930 177.584 0.102 0.000 1.113 156 A CA -0.066 52.024 52.037 0.088 0.000 0.790 156 A CB 0.426 19.502 19.000 0.126 0.000 1.046 156 A HN 0.195 nan 8.150 nan 0.000 0.496 157 D N 2.901 123.380 120.400 0.132 0.000 2.359 157 D HA 0.044 4.683 4.640 -0.002 0.000 0.273 157 D C 1.023 177.335 176.300 0.019 0.000 1.362 157 D CA 0.210 54.253 54.000 0.072 0.000 1.010 157 D CB 0.062 40.909 40.800 0.077 0.000 1.090 157 D HN 0.493 nan 8.370 nan 0.000 0.521 158 L N 2.465 123.681 121.223 -0.012 0.000 2.275 158 L HA -0.157 4.182 4.340 -0.002 0.000 0.215 158 L C 2.313 179.107 176.870 -0.127 0.000 1.119 158 L CA 0.404 55.210 54.840 -0.057 0.000 0.790 158 L CB -0.311 41.728 42.059 -0.034 0.000 0.919 158 L HN 0.282 nan 8.230 nan 0.000 0.443 159 S N 0.184 115.813 115.700 -0.117 0.000 2.370 159 S HA -0.176 4.292 4.470 -0.002 0.000 0.226 159 S C 2.024 176.470 174.600 -0.256 0.000 1.033 159 S CA 1.303 59.412 58.200 -0.151 0.000 1.011 159 S CB -0.205 62.928 63.200 -0.111 0.000 0.852 159 S HN 0.485 nan 8.310 nan 0.000 0.457 160 R N 0.646 120.960 120.500 -0.309 0.000 2.093 160 R HA 0.182 4.521 4.340 -0.002 0.000 0.224 160 R C 2.402 178.218 176.300 -0.807 0.000 1.101 160 R CA 0.588 56.379 56.100 -0.515 0.000 0.979 160 R CB -0.627 29.486 30.300 -0.312 0.000 0.877 160 R HN 0.295 nan 8.270 nan 0.000 0.441 161 L N 1.146 121.879 121.223 -0.817 0.000 1.978 161 L HA -0.280 4.058 4.340 -0.002 0.000 0.218 161 L C 2.511 179.172 176.870 -0.349 0.000 1.075 161 L CA 1.968 56.434 54.840 -0.622 0.000 0.767 161 L CB -0.439 41.498 42.059 -0.203 0.000 0.890 161 L HN 0.242 nan 8.230 nan 0.000 0.434 162 A N -0.275 122.386 122.820 -0.265 0.000 1.902 162 A HA -0.294 4.025 4.320 -0.002 0.000 0.217 162 A C 2.034 179.476 177.584 -0.236 0.000 1.181 162 A CA 1.977 53.897 52.037 -0.195 0.000 0.623 162 A CB -0.994 17.913 19.000 -0.155 0.000 0.818 162 A HN 0.679 nan 8.150 nan 0.000 0.443 163 N N -0.422 118.066 118.700 -0.354 0.000 2.000 163 N HA -0.224 4.515 4.740 -0.002 0.000 0.198 163 N C 1.437 176.701 175.510 -0.411 0.000 1.057 163 N CA 2.435 55.208 53.050 -0.462 0.000 0.858 163 N CB -0.723 37.314 38.487 -0.750 0.000 1.057 163 N HN 0.586 nan 8.380 nan 0.000 0.423 164 Y N -0.097 120.083 120.300 -0.200 0.000 2.583 164 Y HA 0.200 4.749 4.550 -0.002 0.000 0.293 164 Y C 1.700 177.542 175.900 -0.095 0.000 1.157 164 Y CA 0.048 58.076 58.100 -0.120 0.000 1.315 164 Y CB 0.215 38.623 38.460 -0.087 0.000 1.021 164 Y HN 0.075 nan 8.280 nan 0.000 0.536 165 L N -0.059 121.152 121.223 -0.020 0.000 2.640 165 L HA 0.119 4.458 4.340 -0.002 0.000 0.230 165 L C -0.020 176.825 176.870 -0.042 0.000 1.123 165 L CA 0.236 55.060 54.840 -0.027 0.000 0.900 165 L CB -0.007 42.025 42.059 -0.044 0.000 1.146 165 L HN 0.185 nan 8.230 nan 0.000 0.484 166 N N 2.037 120.705 118.700 -0.053 0.000 2.706 166 N HA 0.267 5.005 4.740 -0.002 0.000 0.240 166 N C -2.503 172.993 175.510 -0.025 0.000 1.039 166 N CA -1.116 51.907 53.050 -0.045 0.000 0.888 166 N CB 1.700 40.150 38.487 -0.063 0.000 1.128 166 N HN -0.038 nan 8.380 nan 0.000 0.512 167 P HA 0.096 nan 4.420 nan 0.000 0.272 167 P C -0.390 176.924 177.300 0.023 0.000 1.230 167 P CA -0.166 62.946 63.100 0.020 0.000 0.788 167 P CB 1.134 32.849 31.700 0.025 0.000 0.949 168 D N 0.777 121.201 120.400 0.041 0.000 2.419 168 D HA 0.025 4.664 4.640 -0.002 0.000 0.236 168 D C 0.439 176.770 176.300 0.051 0.000 1.165 168 D CA 0.461 54.488 54.000 0.045 0.000 0.882 168 D CB 0.344 41.180 40.800 0.061 0.000 1.201 168 D HN 0.203 nan 8.370 nan 0.000 0.443 169 K N 1.301 121.732 120.400 0.051 0.000 2.412 169 K HA 0.097 4.416 4.320 -0.002 0.000 0.284 169 K C -0.355 176.300 176.600 0.090 0.000 1.046 169 K CA 0.281 56.603 56.287 0.058 0.000 0.999 169 K CB 0.304 32.832 32.500 0.047 0.000 0.941 169 K HN 0.174 nan 8.250 nan 0.000 0.474 170 K N 3.940 124.401 120.400 0.101 0.000 2.507 170 K HA 0.224 4.543 4.320 -0.002 0.000 0.251 170 K C -0.992 175.718 176.600 0.183 0.000 0.943 170 K CA -0.824 55.564 56.287 0.168 0.000 0.794 170 K CB 1.918 34.481 32.500 0.104 0.000 1.188 170 K HN 0.348 nan 8.250 nan 0.000 0.428 171 K N 4.001 124.539 120.400 0.230 0.000 2.228 171 K HA 0.198 4.517 4.320 -0.002 0.000 0.284 171 K C -0.518 176.240 176.600 0.264 0.000 1.088 171 K CA 0.156 56.548 56.287 0.176 0.000 0.941 171 K CB -0.091 32.469 32.500 0.098 0.000 1.158 171 K HN 0.300 nan 8.250 nan 0.000 0.438 172 L N 1.530 122.873 121.223 0.200 0.000 2.365 172 L HA 0.497 4.836 4.340 -0.002 0.000 0.273 172 L C -0.199 176.760 176.870 0.148 0.000 1.000 172 L CA -0.977 53.988 54.840 0.209 0.000 0.819 172 L CB 2.041 44.175 42.059 0.124 0.000 1.284 172 L HN 0.460 nan 8.230 nan 0.000 0.418 173 A N 2.628 125.551 122.820 0.172 0.000 2.690 173 A HA 0.787 5.105 4.320 -0.002 0.000 0.342 173 A C -0.124 177.567 177.584 0.179 0.000 1.410 173 A CA -0.337 51.785 52.037 0.142 0.000 0.958 173 A CB 0.276 19.355 19.000 0.133 0.000 1.153 173 A HN 0.682 nan 8.150 nan 0.000 0.497 174 A N 3.029 125.932 122.820 0.137 0.000 2.318 174 A HA 0.677 4.996 4.320 -0.002 0.000 0.324 174 A C 0.132 177.773 177.584 0.095 0.000 1.170 174 A CA -0.735 51.392 52.037 0.151 0.000 0.810 174 A CB 0.802 19.795 19.000 -0.012 0.000 1.198 174 A HN 0.690 nan 8.150 nan 0.000 0.484 175 K N 1.102 121.573 120.400 0.118 0.000 2.098 175 K HA 0.736 5.055 4.320 -0.002 0.000 0.244 175 K C 0.485 177.112 176.600 0.044 0.000 1.014 175 K CA 0.121 56.452 56.287 0.073 0.000 0.917 175 K CB 0.945 33.493 32.500 0.079 0.000 1.072 175 K HN 1.515 nan 8.250 nan 0.000 0.477 176 G N 0.085 108.898 108.800 0.022 0.000 2.318 176 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.367 176 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.367 176 G C -1.446 173.445 174.900 -0.014 0.000 1.260 176 G CA -0.988 44.109 45.100 -0.004 0.000 1.055 176 G HN 0.359 nan 8.290 nan 0.000 0.484 177 I N 1.771 122.321 120.570 -0.033 0.000 2.378 177 I HA 0.432 4.601 4.170 -0.002 0.000 0.291 177 I C 0.768 176.859 176.117 -0.044 0.000 0.992 177 I CA -0.360 60.921 61.300 -0.031 0.000 1.154 177 I CB 0.914 38.897 38.000 -0.029 0.000 1.315 177 I HN 0.601 nan 8.210 nan 0.000 0.448 178 T N 4.079 118.613 114.554 -0.033 0.000 2.909 178 T HA 0.332 4.681 4.350 -0.002 0.000 0.289 178 T C 0.754 175.431 174.700 -0.038 0.000 1.005 178 T CA -0.489 61.589 62.100 -0.037 0.000 1.084 178 T CB 1.045 69.898 68.868 -0.024 0.000 0.975 178 T HN 0.528 nan 8.240 nan 0.000 0.509 179 S N 1.010 116.682 115.700 -0.047 0.000 2.587 179 S HA 0.269 4.738 4.470 -0.002 0.000 0.260 179 S C 0.104 174.685 174.600 -0.031 0.000 1.353 179 S CA -0.709 57.463 58.200 -0.046 0.000 0.995 179 S CB 0.354 63.521 63.200 -0.054 0.000 0.912 179 S HN 0.540 nan 8.310 nan 0.000 0.568 180 V N 2.761 122.658 119.914 -0.028 0.000 2.327 180 V HA 0.258 4.377 4.120 -0.002 0.000 0.272 180 V C 0.165 176.247 176.094 -0.019 0.000 1.019 180 V CA -0.561 61.728 62.300 -0.018 0.000 0.814 180 V CB 0.568 32.385 31.823 -0.009 0.000 1.040 180 V HN 0.687 nan 8.190 nan 0.000 0.440 181 R N 2.529 123.016 120.500 -0.021 0.000 2.679 181 R HA 0.486 4.825 4.340 -0.002 0.000 0.268 181 R C 0.347 176.638 176.300 -0.016 0.000 1.044 181 R CA 0.294 56.381 56.100 -0.022 0.000 1.105 181 R CB 0.634 30.919 30.300 -0.024 0.000 0.989 181 R HN 0.809 nan 8.270 nan 0.000 0.447 182 S N 1.092 116.782 115.700 -0.016 0.000 2.565 182 S HA 0.367 4.835 4.470 -0.002 0.000 0.269 182 S C -0.786 173.807 174.600 -0.012 0.000 1.153 182 S CA -1.289 56.904 58.200 -0.010 0.000 0.835 182 S CB 1.624 64.821 63.200 -0.004 0.000 1.122 182 S HN 0.547 nan 8.310 nan 0.000 0.462 183 R N 0.768 121.262 120.500 -0.010 0.000 2.442 183 R HA 0.532 4.870 4.340 -0.002 0.000 0.291 183 R C 0.052 176.348 176.300 -0.006 0.000 1.069 183 R CA -0.076 56.017 56.100 -0.011 0.000 1.022 183 R CB 0.616 30.911 30.300 -0.009 0.000 0.976 183 R HN 0.681 nan 8.270 nan 0.000 0.443 184 V N -0.726 119.183 119.914 -0.008 0.000 3.046 184 V HA 0.801 4.920 4.120 -0.002 0.000 0.316 184 V C -0.234 175.860 176.094 -0.001 0.000 1.104 184 V CA -0.651 61.648 62.300 -0.002 0.000 1.006 184 V CB 2.163 33.985 31.823 -0.001 0.000 1.058 184 V HN 0.705 nan 8.190 nan 0.000 0.440 185 T N 1.018 115.576 114.554 0.006 0.000 2.868 185 T HA 0.452 4.801 4.350 -0.002 0.000 0.306 185 T C -1.049 173.659 174.700 0.013 0.000 1.224 185 T CA -0.640 61.464 62.100 0.006 0.000 1.012 185 T CB 1.843 70.714 68.868 0.005 0.000 1.221 185 T HN 0.909 nan 8.240 nan 0.000 0.499 186 N N 2.259 120.966 118.700 0.012 0.000 2.515 186 N HA 0.354 5.093 4.740 -0.002 0.000 0.279 186 N C 1.284 176.802 175.510 0.014 0.000 1.164 186 N CA -0.364 52.696 53.050 0.016 0.000 0.982 186 N CB 1.380 39.876 38.487 0.015 0.000 1.170 186 N HN 0.525 nan 8.380 nan 0.000 0.474 187 L N 0.396 121.629 121.223 0.016 0.000 2.201 187 L HA -0.107 4.232 4.340 -0.002 0.000 0.212 187 L C 2.270 179.147 176.870 0.011 0.000 1.105 187 L CA 0.916 55.765 54.840 0.015 0.000 0.775 187 L CB -0.284 41.786 42.059 0.018 0.000 0.913 187 L HN 0.601 nan 8.230 nan 0.000 0.440 188 T N -0.820 113.741 114.554 0.011 0.000 3.025 188 T HA -0.140 4.208 4.350 -0.002 0.000 0.270 188 T C 1.586 176.289 174.700 0.006 0.000 1.126 188 T CA 0.926 63.031 62.100 0.008 0.000 1.105 188 T CB -0.141 68.732 68.868 0.008 0.000 0.884 188 T HN 0.234 nan 8.240 nan 0.000 0.522 189 E N 0.268 120.472 120.200 0.006 0.000 2.482 189 E HA 0.083 4.432 4.350 -0.002 0.000 0.196 189 E C 1.324 177.926 176.600 0.004 0.000 1.047 189 E CA 0.341 56.743 56.400 0.004 0.000 0.869 189 E CB 0.156 29.858 29.700 0.003 0.000 0.836 189 E HN 0.417 nan 8.360 nan 0.000 0.520 190 L N -0.746 120.480 121.223 0.005 0.000 2.609 190 L HA 0.140 4.479 4.340 -0.002 0.000 0.230 190 L C -0.164 176.708 176.870 0.004 0.000 1.087 190 L CA 0.320 55.163 54.840 0.005 0.000 0.874 190 L CB 0.280 42.343 42.059 0.006 0.000 1.114 190 L HN 0.000 nan 8.230 nan 0.000 0.488 191 L N -3.416 117.810 121.223 0.005 0.000 3.096 191 L HA 0.482 4.821 4.340 -0.002 0.000 0.242 191 L C -2.989 173.884 176.870 0.005 0.000 0.957 191 L CA -1.295 53.548 54.840 0.004 0.000 1.141 191 L CB 0.132 42.193 42.059 0.004 0.000 1.584 191 L HN -0.260 nan 8.230 nan 0.000 0.570 192 P HA 0.315 nan 4.420 nan 0.000 0.274 192 P C 1.035 178.338 177.300 0.005 0.000 1.264 192 P CA 1.183 64.285 63.100 0.004 0.000 0.795 192 P CB 0.779 32.481 31.700 0.003 0.000 1.064 193 G N -0.671 108.132 108.800 0.005 0.000 2.257 193 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.267 193 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.267 193 G C 0.319 175.223 174.900 0.007 0.000 0.984 193 G CA 0.260 45.363 45.100 0.005 0.000 0.626 193 G HN 0.665 nan 8.290 nan 0.000 0.540 194 I N 2.830 123.404 120.570 0.007 0.000 2.618 194 I HA 0.454 4.623 4.170 -0.002 0.000 0.284 194 I C 1.087 177.213 176.117 0.015 0.000 1.146 194 I CA 0.740 62.045 61.300 0.009 0.000 1.425 194 I CB 0.663 38.669 38.000 0.009 0.000 1.383 194 I HN 0.380 nan 8.210 nan 0.000 0.562 195 T N 2.004 116.567 114.554 0.015 0.000 2.940 195 T HA 0.237 4.586 4.350 -0.002 0.000 0.288 195 T C 0.753 175.479 174.700 0.043 0.000 1.045 195 T CA -0.413 61.706 62.100 0.031 0.000 1.018 195 T CB 1.361 70.243 68.868 0.024 0.000 1.151 195 T HN 0.726 nan 8.240 nan 0.000 0.529 196 H N 0.491 119.551 119.070 -0.018 0.000 2.423 196 H HA -0.025 4.530 4.556 -0.002 0.000 0.297 196 H C 1.726 177.048 175.328 -0.011 0.000 1.075 196 H CA 2.125 58.159 56.048 -0.023 0.000 1.342 196 H CB 0.015 29.757 29.762 -0.034 0.000 1.395 196 H HN 0.654 nan 8.280 nan 0.000 0.530 197 E N 1.000 121.100 120.200 -0.166 0.000 2.058 197 E HA -0.224 4.124 4.350 -0.002 0.000 0.194 197 E C 2.167 178.671 176.600 -0.160 0.000 0.997 197 E CA 1.487 57.773 56.400 -0.190 0.000 0.801 197 E CB -0.382 29.291 29.700 -0.046 0.000 0.746 197 E HN 0.749 nan 8.360 nan 0.000 0.450 198 Q N 0.571 120.316 119.800 -0.091 0.000 2.119 198 Q HA -0.056 4.283 4.340 -0.002 0.000 0.201 198 Q C 2.500 178.456 176.000 -0.074 0.000 0.972 198 Q CA 1.188 56.955 55.803 -0.060 0.000 0.847 198 Q CB -0.110 28.611 28.738 -0.028 0.000 0.903 198 Q HN 0.092 nan 8.270 nan 0.000 0.433 199 V N 0.646 120.507 119.914 -0.088 0.000 2.343 199 V HA -0.333 3.786 4.120 -0.002 0.000 0.247 199 V C 2.363 178.402 176.094 -0.093 0.000 1.051 199 V CA 1.646 63.905 62.300 -0.067 0.000 1.036 199 V CB -0.677 31.130 31.823 -0.027 0.000 0.654 199 V HN 0.512 nan 8.190 nan 0.000 0.451 200 C N -0.296 118.900 119.300 -0.173 0.000 2.491 200 C HA -0.163 4.296 4.460 -0.002 0.000 0.283 200 C C 2.573 177.507 174.990 -0.093 0.000 1.238 200 C CA 0.867 59.795 59.018 -0.149 0.000 1.735 200 C CB -1.131 26.474 27.740 -0.225 0.000 2.080 200 C HN 0.601 nan 8.230 nan 0.000 0.463 201 E N 0.618 120.767 120.200 -0.085 0.000 2.483 201 E HA -0.176 4.173 4.350 -0.002 0.000 0.205 201 E C 1.628 178.218 176.600 -0.016 0.000 1.075 201 E CA 0.802 57.183 56.400 -0.031 0.000 0.889 201 E CB -0.050 29.637 29.700 -0.021 0.000 0.816 201 E HN 0.698 nan 8.360 nan 0.000 0.567 202 A N -0.645 122.155 122.820 -0.033 0.000 2.127 202 A HA 0.177 4.496 4.320 -0.002 0.000 0.204 202 A C 1.706 179.277 177.584 -0.021 0.000 1.243 202 A CA -0.205 51.820 52.037 -0.019 0.000 0.887 202 A CB 0.282 19.268 19.000 -0.024 0.000 0.933 202 A HN 0.194 nan 8.150 nan 0.000 0.479 203 I N -0.795 119.752 120.570 -0.037 0.000 2.385 203 I HA -0.110 4.058 4.170 -0.002 0.000 0.244 203 I C 2.398 178.510 176.117 -0.009 0.000 1.089 203 I CA 1.382 62.669 61.300 -0.022 0.000 1.410 203 I CB -0.896 37.076 38.000 -0.046 0.000 1.117 203 I HN 0.126 nan 8.210 nan 0.000 0.429 204 T N 0.998 115.506 114.554 -0.076 0.000 2.653 204 T HA -0.242 4.106 4.350 -0.002 0.000 0.267 204 T C 1.732 176.229 174.700 -0.339 0.000 1.037 204 T CA 1.829 63.799 62.100 -0.216 0.000 1.159 204 T CB -0.304 68.474 68.868 -0.150 0.000 0.859 204 T HN 0.334 nan 8.240 nan 0.000 0.449 205 E N 1.082 121.240 120.200 -0.070 0.000 2.001 205 E HA -0.034 4.315 4.350 -0.002 0.000 0.193 205 E C 2.737 179.381 176.600 0.075 0.000 0.994 205 E CA 1.243 57.684 56.400 0.069 0.000 0.815 205 E CB -1.029 28.723 29.700 0.087 0.000 0.770 205 E HN 0.508 nan 8.360 nan 0.000 0.453 206 A N 1.545 124.395 122.820 0.050 0.000 1.940 206 A HA -0.259 4.060 4.320 -0.002 0.000 0.221 206 A C 2.132 179.770 177.584 0.089 0.000 1.190 206 A CA 1.971 54.036 52.037 0.047 0.000 0.647 206 A CB -0.999 18.003 19.000 0.003 0.000 0.821 206 A HN 0.279 nan 8.150 nan 0.000 0.457 207 F N -0.152 119.748 119.950 -0.083 0.000 2.043 207 F HA -0.199 4.326 4.527 -0.002 0.000 0.297 207 F C 2.092 177.949 175.800 0.095 0.000 1.121 207 F CA 1.573 59.547 58.000 -0.043 0.000 1.199 207 F CB -1.040 37.926 39.000 -0.056 0.000 0.968 207 F HN 0.293 nan 8.300 nan 0.000 0.478 208 F N 0.337 120.302 119.950 0.025 0.000 2.120 208 F HA -0.254 4.271 4.527 -0.002 0.000 0.300 208 F C 2.643 178.411 175.800 -0.054 0.000 1.095 208 F CA 0.765 58.718 58.000 -0.078 0.000 1.249 208 F CB -1.041 37.966 39.000 0.012 0.000 0.995 208 F HN 0.118 nan 8.300 nan 0.000 0.480 209 A N -0.683 122.240 122.820 0.172 0.000 1.986 209 A HA -0.314 4.005 4.320 -0.002 0.000 0.220 209 A C 1.750 179.339 177.584 0.009 0.000 1.171 209 A CA 2.297 54.382 52.037 0.079 0.000 0.640 209 A CB -1.133 17.905 19.000 0.063 0.000 0.811 209 A HN 0.554 nan 8.150 nan 0.000 0.451 210 H N -2.961 116.020 119.070 -0.148 0.000 2.448 210 H HA 0.089 4.644 4.556 -0.002 0.000 0.292 210 H C 0.893 176.032 175.328 -0.315 0.000 1.035 210 H CA 1.265 57.137 56.048 -0.294 0.000 1.349 210 H CB -0.034 29.439 29.762 -0.481 0.000 1.425 210 H HN 0.583 nan 8.280 nan 0.000 0.539 211 Y N -0.652 119.635 120.300 -0.022 0.000 2.571 211 Y HA 0.209 4.758 4.550 -0.002 0.000 0.275 211 Y C 1.541 177.398 175.900 -0.072 0.000 1.179 211 Y CA -0.262 57.794 58.100 -0.073 0.000 1.242 211 Y CB 0.703 39.079 38.460 -0.141 0.000 1.126 211 Y HN 0.336 nan 8.280 nan 0.000 0.524 212 G N 1.551 110.382 108.800 0.050 0.000 2.450 212 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.302 212 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.302 212 G C -0.012 174.887 174.900 -0.000 0.000 0.957 212 G CA 0.911 46.020 45.100 0.014 0.000 1.005 212 G HN 0.515 nan 8.290 nan 0.000 0.514 213 E N -1.482 118.719 120.200 0.002 0.000 2.437 213 E HA 0.788 5.137 4.350 -0.002 0.000 0.253 213 E C 0.357 176.740 176.600 -0.362 0.000 0.905 213 E CA -1.137 55.203 56.400 -0.098 0.000 0.871 213 E CB 1.533 31.207 29.700 -0.044 0.000 1.649 213 E HN 0.272 nan 8.360 nan 0.000 0.422 214 R N -0.440 119.739 120.500 -0.535 0.000 2.712 214 R HA 0.558 4.897 4.340 -0.002 0.000 0.272 214 R C -1.659 174.329 176.300 -0.520 0.000 1.032 214 R CA -0.749 54.634 56.100 -1.195 0.000 0.874 214 R CB 2.077 31.870 30.300 -0.844 0.000 1.256 214 R HN 0.371 nan 8.270 nan 0.000 0.468 215 V N -2.465 117.237 119.914 -0.354 0.000 3.036 215 V HA 0.342 4.461 4.120 -0.002 0.000 0.288 215 V C -0.860 175.320 176.094 0.143 0.000 1.407 215 V CA -1.094 61.222 62.300 0.027 0.000 0.983 215 V CB 1.926 33.858 31.823 0.181 0.000 1.128 215 V HN 0.835 nan 8.190 nan 0.000 0.439 216 E N 2.540 122.794 120.200 0.090 0.000 2.220 216 E HA 0.552 4.901 4.350 -0.002 0.000 0.272 216 E C 0.656 177.336 176.600 0.133 0.000 1.099 216 E CA 0.199 56.661 56.400 0.103 0.000 0.907 216 E CB 1.089 30.824 29.700 0.058 0.000 1.022 216 E HN 1.285 nan 8.360 nan 0.000 0.428 217 A N 5.071 127.989 122.820 0.164 0.000 2.540 217 A HA -0.017 4.302 4.320 -0.002 0.000 0.239 217 A C -0.035 177.614 177.584 0.108 0.000 1.061 217 A CA 0.247 52.377 52.037 0.155 0.000 0.758 217 A CB 0.224 19.315 19.000 0.151 0.000 0.991 217 A HN 0.710 nan 8.150 nan 0.000 0.502 218 E N 0.939 121.200 120.200 0.101 0.000 2.283 218 E HA 0.550 4.899 4.350 -0.002 0.000 0.271 218 E C -0.928 175.719 176.600 0.077 0.000 1.031 218 E CA -0.272 56.170 56.400 0.070 0.000 0.868 218 E CB 1.441 31.171 29.700 0.050 0.000 1.094 218 E HN 0.573 nan 8.360 nan 0.000 0.401 219 I N 2.968 123.573 120.570 0.058 0.000 2.439 219 I HA 0.226 4.394 4.170 -0.002 0.000 0.283 219 I C -0.940 175.208 176.117 0.050 0.000 1.023 219 I CA -0.875 60.463 61.300 0.064 0.000 1.100 219 I CB 0.995 39.025 38.000 0.049 0.000 1.238 219 I HN 0.302 nan 8.210 nan 0.000 0.445 220 I N 4.895 125.514 120.570 0.083 0.000 2.441 220 I HA 0.177 4.346 4.170 -0.002 0.000 0.287 220 I C 0.724 176.879 176.117 0.064 0.000 1.049 220 I CA 0.333 61.689 61.300 0.092 0.000 1.381 220 I CB 1.273 39.374 38.000 0.170 0.000 1.409 220 I HN 0.465 nan 8.210 nan 0.000 0.523 221 S N 7.072 122.779 115.700 0.012 0.000 2.541 221 S HA 0.518 4.987 4.470 -0.002 0.000 0.283 221 S C -1.604 172.854 174.600 -0.237 0.000 1.196 221 S CA -1.437 56.711 58.200 -0.088 0.000 1.062 221 S CB 1.108 64.264 63.200 -0.073 0.000 1.009 221 S HN 0.519 nan 8.310 nan 0.000 0.502 222 P HA 0.117 nan 4.420 nan 0.000 0.245 222 P C -0.018 177.060 177.300 -0.369 0.000 1.212 222 P CA 0.554 63.305 63.100 -0.582 0.000 0.774 222 P CB 0.051 31.495 31.700 -0.427 0.000 0.999 223 N N -0.884 117.686 118.700 -0.218 0.000 2.332 223 N HA 0.030 4.768 4.740 -0.002 0.000 0.190 223 N C 0.620 176.069 175.510 -0.100 0.000 1.117 223 N CA 0.481 53.453 53.050 -0.131 0.000 0.883 223 N CB 0.183 38.617 38.487 -0.088 0.000 1.089 223 N HN 0.019 nan 8.380 nan 0.000 0.480 224 K N 1.586 121.926 120.400 -0.101 0.000 2.206 224 K HA 0.286 4.605 4.320 -0.002 0.000 0.264 224 K C -0.876 175.658 176.600 -0.109 0.000 0.967 224 K CA -0.173 56.062 56.287 -0.085 0.000 0.844 224 K CB 0.828 33.283 32.500 -0.074 0.000 1.099 224 K HN -0.099 nan 8.250 nan 0.000 0.441 225 T N 6.930 121.402 114.554 -0.136 0.000 2.759 225 T HA 0.117 4.465 4.350 -0.002 0.000 0.273 225 T C -2.266 172.228 174.700 -0.343 0.000 0.938 225 T CA -0.834 61.113 62.100 -0.255 0.000 1.197 225 T CB 0.056 68.834 68.868 -0.149 0.000 0.887 225 T HN 0.383 nan 8.240 nan 0.000 0.540 226 P HA -0.040 nan 4.420 nan 0.000 0.269 226 P C 0.132 177.250 177.300 -0.303 0.000 1.200 226 P CA -0.086 62.758 63.100 -0.426 0.000 0.779 226 P CB 0.421 31.726 31.700 -0.658 0.000 0.841 227 D N 1.824 122.111 120.400 -0.188 0.000 2.845 227 D HA 0.240 4.879 4.640 -0.002 0.000 0.235 227 D C -1.063 175.171 176.300 -0.110 0.000 1.158 227 D CA 0.295 54.221 54.000 -0.124 0.000 0.990 227 D CB -1.072 39.677 40.800 -0.085 0.000 1.094 227 D HN 0.002 nan 8.370 nan 0.000 0.486 228 L N 2.233 123.386 121.223 -0.117 0.000 2.422 228 L HA 0.498 4.837 4.340 -0.002 0.000 0.264 228 L C -2.156 174.706 176.870 -0.013 0.000 0.984 228 L CA -1.907 52.893 54.840 -0.066 0.000 0.819 228 L CB 2.031 44.046 42.059 -0.073 0.000 1.330 228 L HN 0.033 nan 8.230 nan 0.000 0.410 229 P HA 0.302 nan 4.420 nan 0.000 0.271 229 P C -0.390 176.923 177.300 0.021 0.000 1.220 229 P CA 0.197 63.298 63.100 0.002 0.000 0.768 229 P CB 0.932 32.623 31.700 -0.015 0.000 0.848 230 N N 0.158 118.878 118.700 0.033 0.000 2.780 230 N HA -0.275 4.464 4.740 -0.002 0.000 0.196 230 N C 0.859 176.402 175.510 0.055 0.000 1.276 230 N CA 0.976 54.039 53.050 0.021 0.000 1.807 230 N CB -2.058 36.419 38.487 -0.018 0.000 0.922 230 N HN 0.332 nan 8.380 nan 0.000 0.521 231 F N 1.827 121.735 119.950 -0.070 0.000 2.098 231 F HA -0.400 4.127 4.527 -0.001 0.000 0.285 231 F C 2.357 178.151 175.800 -0.011 0.000 1.096 231 F CA 3.025 60.982 58.000 -0.072 0.000 1.301 231 F CB -0.897 38.035 39.000 -0.113 0.000 0.934 231 F HN 0.280 nan 8.300 nan 0.000 0.508 232 A N -0.821 122.147 122.820 0.246 0.000 2.023 232 A HA -0.309 4.010 4.320 -0.002 0.000 0.223 232 A C 2.137 179.755 177.584 0.056 0.000 1.180 232 A CA 2.273 54.409 52.037 0.165 0.000 0.659 232 A CB -0.793 18.281 19.000 0.124 0.000 0.817 232 A HN 0.636 nan 8.150 nan 0.000 0.466 233 E N -1.050 119.141 120.200 -0.014 0.000 2.024 233 E HA -0.068 4.281 4.350 -0.002 0.000 0.190 233 E C 2.328 178.835 176.600 -0.155 0.000 0.974 233 E CA 1.515 57.874 56.400 -0.068 0.000 0.810 233 E CB -0.822 28.838 29.700 -0.066 0.000 0.775 233 E HN 0.625 nan 8.360 nan 0.000 0.453 234 T N 2.017 116.437 114.554 -0.223 0.000 2.592 234 T HA -0.241 4.108 4.350 -0.002 0.000 0.267 234 T C 1.732 176.216 174.700 -0.360 0.000 1.060 234 T CA 1.927 63.836 62.100 -0.319 0.000 1.167 234 T CB -0.781 67.871 68.868 -0.360 0.000 0.863 234 T HN 0.195 nan 8.240 nan 0.000 0.431 235 F N 2.244 121.822 119.950 -0.621 0.000 2.161 235 F HA -0.033 4.493 4.527 -0.002 0.000 0.300 235 F C 2.425 178.057 175.800 -0.280 0.000 1.089 235 F CA 1.008 58.704 58.000 -0.508 0.000 1.282 235 F CB -0.536 38.066 39.000 -0.663 0.000 1.010 235 F HN 0.164 nan 8.300 nan 0.000 0.485 236 A N 0.366 123.060 122.820 -0.210 0.000 1.929 236 A HA -0.129 4.189 4.320 -0.002 0.000 0.216 236 A C 2.384 179.780 177.584 -0.313 0.000 1.176 236 A CA 1.443 53.340 52.037 -0.234 0.000 0.628 236 A CB -0.719 18.250 19.000 -0.050 0.000 0.816 236 A HN 0.471 nan 8.150 nan 0.000 0.444 237 R N -1.051 119.269 120.500 -0.300 0.000 2.093 237 R HA -0.101 4.238 4.340 -0.002 0.000 0.224 237 R C 2.311 178.390 176.300 -0.368 0.000 1.101 237 R CA 1.428 57.355 56.100 -0.288 0.000 0.979 237 R CB -0.163 29.950 30.300 -0.312 0.000 0.877 237 R HN 0.514 nan 8.270 nan 0.000 0.441 238 Q N 0.192 119.707 119.800 -0.476 0.000 2.124 238 Q HA -0.028 4.311 4.340 -0.002 0.000 0.202 238 Q C 1.369 176.920 176.000 -0.748 0.000 0.977 238 Q CA 2.094 57.642 55.803 -0.426 0.000 0.850 238 Q CB 0.071 28.621 28.738 -0.313 0.000 0.901 238 Q HN 0.185 nan 8.270 nan 0.000 0.429 239 S N -0.050 115.021 115.700 -1.048 0.000 2.603 239 S HA 0.070 4.539 4.470 -0.002 0.000 0.220 239 S C 0.414 174.371 174.600 -1.072 0.000 0.967 239 S CA 0.267 57.437 58.200 -1.717 0.000 0.920 239 S CB -0.108 62.294 63.200 -1.329 0.000 0.773 239 S HN 0.485 nan 8.310 nan 0.000 0.529 240 S N -0.081 115.298 115.700 -0.534 0.000 2.610 240 S HA 0.268 4.737 4.470 -0.002 0.000 0.273 240 S C 0.252 174.861 174.600 0.015 0.000 1.274 240 S CA -0.869 57.227 58.200 -0.173 0.000 1.023 240 S CB 0.689 63.865 63.200 -0.041 0.000 0.962 240 S HN 0.570 nan 8.310 nan 0.000 0.523 241 W N 1.999 123.303 121.300 0.006 0.000 2.425 241 W HA 0.025 4.683 4.660 -0.004 0.000 0.277 241 W C 1.551 178.189 176.519 0.199 0.000 1.231 241 W CA 1.108 58.562 57.345 0.182 0.000 1.248 241 W CB -0.110 29.409 29.460 0.098 0.000 1.117 241 W HN 0.857 nan 8.180 nan 0.000 0.568 242 E N -0.682 119.745 120.200 0.379 0.000 2.107 242 E HA -0.214 4.135 4.350 -0.002 0.000 0.191 242 E C 1.880 178.565 176.600 0.140 0.000 0.982 242 E CA 1.776 58.354 56.400 0.295 0.000 0.809 242 E CB -1.044 28.832 29.700 0.293 0.000 0.756 242 E HN 0.493 nan 8.360 nan 0.000 0.459 243 W N 1.260 122.520 121.300 -0.067 0.000 2.444 243 W HA -0.076 4.581 4.660 -0.004 0.000 0.308 243 W C 1.296 177.696 176.519 -0.199 0.000 1.183 243 W CA 0.770 58.043 57.345 -0.119 0.000 1.340 243 W CB -0.236 29.138 29.460 -0.143 0.000 1.138 243 W HN 0.031 nan 8.180 nan 0.000 0.510 244 N N 0.749 119.236 118.700 -0.355 0.000 2.006 244 N HA -0.215 4.524 4.740 -0.002 0.000 0.196 244 N C 1.617 176.599 175.510 -0.880 0.000 1.057 244 N CA 2.518 55.190 53.050 -0.629 0.000 0.853 244 N CB -1.413 36.810 38.487 -0.440 0.000 1.051 244 N HN 0.144 nan 8.380 nan 0.000 0.423 245 F N 0.668 120.103 119.950 -0.857 0.000 2.147 245 F HA 0.176 4.701 4.527 -0.003 0.000 0.291 245 F C 2.704 178.079 175.800 -0.708 0.000 1.093 245 F CA 0.818 58.174 58.000 -1.074 0.000 1.263 245 F CB -1.079 36.899 39.000 -1.703 0.000 1.036 245 F HN 0.083 nan 8.300 nan 0.000 0.481 246 G N -0.347 108.178 108.800 -0.459 0.000 2.505 246 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.220 246 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.220 246 G C 1.591 176.481 174.900 -0.016 0.000 1.145 246 G CA 0.733 45.789 45.100 -0.074 0.000 0.761 246 G HN 0.211 nan 8.290 nan 0.000 0.571 247 Q N 0.599 120.297 119.800 -0.171 0.000 2.364 247 Q HA 0.067 4.406 4.340 -0.002 0.000 0.209 247 Q C 1.819 177.742 176.000 -0.128 0.000 0.977 247 Q CA 0.603 56.297 55.803 -0.182 0.000 0.885 247 Q CB -0.696 27.748 28.738 -0.491 0.000 0.941 247 Q HN 0.472 nan 8.270 nan 0.000 0.464 248 A N 3.183 125.934 122.820 -0.114 0.000 2.592 248 A HA 0.002 4.321 4.320 -0.002 0.000 0.250 248 A C -2.013 175.641 177.584 0.117 0.000 1.017 248 A CA -0.653 51.386 52.037 0.004 0.000 0.794 248 A CB -0.499 18.619 19.000 0.196 0.000 0.917 248 A HN 0.055 nan 8.150 nan 0.000 0.515 249 P HA 0.192 nan 4.420 nan 0.000 0.269 249 P C 0.346 177.780 177.300 0.223 0.000 1.211 249 P CA 0.667 63.832 63.100 0.108 0.000 0.781 249 P CB 0.418 32.157 31.700 0.064 0.000 0.877 250 A N 2.359 125.274 122.820 0.158 0.000 2.586 250 A HA 0.388 4.707 4.320 -0.002 0.000 0.231 250 A C 0.011 177.740 177.584 0.242 0.000 1.055 250 A CA 0.820 52.935 52.037 0.129 0.000 0.756 250 A CB -1.043 17.991 19.000 0.056 0.000 0.988 250 A HN 0.555 nan 8.150 nan 0.000 0.509 251 F N -1.143 118.794 119.950 -0.021 0.000 2.773 251 F HA 0.730 5.258 4.527 0.001 0.000 0.314 251 F C -0.500 175.258 175.800 -0.071 0.000 1.160 251 F CA -0.789 57.193 58.000 -0.029 0.000 0.920 251 F CB 0.753 39.738 39.000 -0.024 0.000 1.323 251 F HN 0.404 nan 8.300 nan 0.000 0.457 252 S N -0.107 115.633 115.700 0.067 0.000 2.566 252 S HA 0.473 4.942 4.470 -0.002 0.000 0.298 252 S C -1.861 172.808 174.600 0.115 0.000 1.083 252 S CA -0.600 57.528 58.200 -0.119 0.000 0.978 252 S CB 1.375 64.488 63.200 -0.145 0.000 1.073 252 S HN 0.909 nan 8.310 nan 0.000 0.491 253 H N 1.396 120.378 119.070 -0.146 0.000 2.689 253 H HA 0.552 5.106 4.556 -0.003 0.000 0.346 253 H C -1.813 173.428 175.328 -0.145 0.000 1.037 253 H CA -0.801 55.243 56.048 -0.006 0.000 1.234 253 H CB 1.060 30.928 29.762 0.176 0.000 1.572 253 H HN 0.402 nan 8.280 nan 0.000 0.524 254 L N 7.277 128.308 121.223 -0.319 0.000 2.287 254 L HA 0.380 4.719 4.340 -0.002 0.000 0.287 254 L C -1.290 175.290 176.870 -0.483 0.000 1.022 254 L CA -0.452 54.198 54.840 -0.316 0.000 0.814 254 L CB 0.783 42.812 42.059 -0.051 0.000 1.217 254 L HN 0.519 nan 8.230 nan 0.000 0.420 255 L N 2.545 123.517 121.223 -0.418 0.000 2.388 255 L HA 0.875 5.214 4.340 -0.002 0.000 0.264 255 L C -1.480 175.498 176.870 0.179 0.000 0.998 255 L CA -0.761 53.981 54.840 -0.165 0.000 0.817 255 L CB 2.246 44.127 42.059 -0.296 0.000 1.338 255 L HN 0.607 nan 8.230 nan 0.000 0.414 256 D N 0.453 121.040 120.400 0.313 0.000 2.570 256 D HA 0.706 5.344 4.640 -0.002 0.000 0.244 256 D C -1.260 174.988 176.300 -0.086 0.000 1.178 256 D CA -0.409 53.678 54.000 0.144 0.000 0.881 256 D CB 3.126 43.929 40.800 0.005 0.000 1.453 256 D HN 0.656 nan 8.370 nan 0.000 0.447 257 E N -0.044 119.842 120.200 -0.524 0.000 2.537 257 E HA 0.268 4.617 4.350 -0.002 0.000 0.301 257 E C -1.534 174.463 176.600 -1.005 0.000 0.990 257 E CA -0.538 55.289 56.400 -0.954 0.000 0.828 257 E CB 1.278 29.813 29.700 -1.941 0.000 1.243 257 E HN 0.282 nan 8.360 nan 0.000 0.414 258 R N 2.736 122.730 120.500 -0.844 0.000 2.531 258 R HA 0.587 4.925 4.340 -0.002 0.000 0.273 258 R C -0.497 175.147 176.300 -1.094 0.000 1.070 258 R CA -0.206 55.454 56.100 -0.733 0.000 1.112 258 R CB 0.187 30.231 30.300 -0.426 0.000 1.049 258 R HN 0.477 nan 8.270 nan 0.000 0.508 259 F N -1.614 117.978 119.950 -0.597 0.000 2.603 259 F HA 0.156 4.682 4.527 -0.002 0.000 0.317 259 F C 1.753 177.290 175.800 -0.438 0.000 1.066 259 F CA -0.762 56.866 58.000 -0.619 0.000 0.941 259 F CB 1.619 39.833 39.000 -1.309 0.000 1.291 259 F HN 0.572 nan 8.300 nan 0.000 0.472 260 T N -2.706 111.847 114.554 -0.001 0.000 2.897 260 T HA -0.197 4.152 4.350 -0.002 0.000 0.271 260 T C 1.085 175.842 174.700 0.094 0.000 1.084 260 T CA 1.425 63.553 62.100 0.047 0.000 1.123 260 T CB -0.347 68.592 68.868 0.118 0.000 0.865 260 T HN 0.786 nan 8.240 nan 0.000 0.496 261 W N 1.196 122.550 121.300 0.091 0.000 3.220 261 W HA 0.571 5.229 4.660 -0.003 0.000 0.328 261 W C 0.328 176.872 176.519 0.043 0.000 1.205 261 W CA -0.411 56.956 57.345 0.037 0.000 1.773 261 W CB -0.298 29.153 29.460 -0.014 0.000 1.086 261 W HN 0.504 nan 8.180 nan 0.000 0.622 262 G N 0.356 108.897 108.800 -0.432 0.000 2.347 262 G HA2 0.289 4.247 3.960 -0.002 0.000 0.321 262 G HA3 0.289 4.247 3.960 -0.002 0.000 0.321 262 G C -1.144 173.446 174.900 -0.517 0.000 1.412 262 G CA -0.505 44.352 45.100 -0.404 0.000 0.990 262 G HN 0.373 nan 8.290 nan 0.000 0.637 263 G N -0.890 107.725 108.800 -0.308 0.000 2.368 263 G HA2 0.712 4.671 3.960 -0.002 0.000 0.320 263 G HA3 0.712 4.671 3.960 -0.002 0.000 0.320 263 G C -0.431 174.366 174.900 -0.171 0.000 1.158 263 G CA -0.284 44.654 45.100 -0.270 0.000 0.912 263 G HN 1.143 nan 8.290 nan 0.000 0.456 264 V N 1.648 121.468 119.914 -0.156 0.000 2.881 264 V HA 0.678 4.797 4.120 -0.002 0.000 0.316 264 V C -0.176 175.922 176.094 0.007 0.000 1.070 264 V CA -0.712 61.582 62.300 -0.010 0.000 0.976 264 V CB 2.069 33.967 31.823 0.124 0.000 1.038 264 V HN 0.852 nan 8.190 nan 0.000 0.446 265 E N 2.348 122.633 120.200 0.141 0.000 2.349 265 E HA 0.528 4.877 4.350 -0.002 0.000 0.290 265 E C -1.996 174.737 176.600 0.221 0.000 0.901 265 E CA -0.434 56.077 56.400 0.185 0.000 0.800 265 E CB 1.541 31.342 29.700 0.168 0.000 1.303 265 E HN 0.565 nan 8.360 nan 0.000 0.397 266 L N 3.227 124.524 121.223 0.122 0.000 2.334 266 L HA 0.553 4.892 4.340 -0.002 0.000 0.276 266 L C -0.559 176.185 176.870 -0.211 0.000 1.014 266 L CA -0.999 53.784 54.840 -0.095 0.000 0.815 266 L CB 1.788 43.642 42.059 -0.342 0.000 1.268 266 L HN 0.579 nan 8.230 nan 0.000 0.428 267 H N 2.276 121.204 119.070 -0.237 0.000 2.727 267 H HA 0.518 5.072 4.556 -0.003 0.000 0.330 267 H C -1.500 173.796 175.328 -0.054 0.000 0.986 267 H CA -0.520 55.438 56.048 -0.149 0.000 1.251 267 H CB 0.827 30.645 29.762 0.093 0.000 1.493 267 H HN 0.237 nan 8.280 nan 0.000 0.515 268 F N 2.562 122.328 119.950 -0.306 0.000 2.421 268 F HA 0.275 4.801 4.527 -0.001 0.000 0.337 268 F C -0.001 175.578 175.800 -0.369 0.000 1.105 268 F CA -1.028 56.842 58.000 -0.217 0.000 1.049 268 F CB 1.389 40.316 39.000 -0.122 0.000 1.139 268 F HN 0.564 nan 8.300 nan 0.000 0.479 269 D N 2.266 122.672 120.400 0.011 0.000 2.392 269 D HA 0.457 5.096 4.640 -0.002 0.000 0.228 269 D C -0.861 175.297 176.300 -0.237 0.000 1.074 269 D CA 0.025 53.963 54.000 -0.104 0.000 0.838 269 D CB 1.751 42.572 40.800 0.036 0.000 1.067 269 D HN 0.099 nan 8.370 nan 0.000 0.511 270 V N 3.110 122.725 119.914 -0.499 0.000 2.448 270 V HA 0.443 4.562 4.120 -0.002 0.000 0.295 270 V C 0.068 175.930 176.094 -0.386 0.000 1.025 270 V CA -0.693 61.247 62.300 -0.601 0.000 0.859 270 V CB 1.898 32.956 31.823 -1.275 0.000 0.988 270 V HN 0.354 nan 8.190 nan 0.000 0.431 271 E N 2.648 122.765 120.200 -0.138 0.000 2.292 271 E HA 0.512 4.861 4.350 -0.002 0.000 0.272 271 E C -0.609 176.062 176.600 0.117 0.000 0.881 271 E CA -0.998 55.400 56.400 -0.003 0.000 0.754 271 E CB 1.989 31.698 29.700 0.015 0.000 1.201 271 E HN 0.551 nan 8.360 nan 0.000 0.425 272 K N 0.928 121.418 120.400 0.150 0.000 3.020 272 K HA -0.284 4.035 4.320 -0.002 0.000 0.266 272 K C 0.705 177.466 176.600 0.267 0.000 1.067 272 K CA 1.073 57.494 56.287 0.224 0.000 0.780 272 K CB -1.489 31.174 32.500 0.271 0.000 1.220 272 K HN 1.026 nan 8.250 nan 0.000 0.483 273 G N -1.125 107.808 108.800 0.222 0.000 2.179 273 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.260 273 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.260 273 G C -0.186 174.755 174.900 0.068 0.000 0.977 273 G CA 0.479 45.758 45.100 0.299 0.000 0.641 273 G HN 0.522 nan 8.290 nan 0.000 0.533 274 H N -0.335 118.810 119.070 0.126 0.000 2.458 274 H HA 0.414 4.972 4.556 0.004 0.000 0.330 274 H C 0.618 175.900 175.328 -0.076 0.000 1.111 274 H CA -0.673 55.395 56.048 0.033 0.000 1.245 274 H CB 1.247 31.026 29.762 0.028 0.000 1.456 274 H HN 0.134 nan 8.280 nan 0.000 0.488 275 I N 3.260 123.821 120.570 -0.016 0.000 2.455 275 I HA -0.120 4.049 4.170 -0.002 0.000 0.303 275 I C 1.815 177.896 176.117 -0.061 0.000 1.180 275 I CA 0.075 61.293 61.300 -0.138 0.000 1.469 275 I CB 0.175 37.999 38.000 -0.292 0.000 1.480 275 I HN 0.694 nan 8.210 nan 0.000 0.669 276 T N 3.138 117.666 114.554 -0.043 0.000 2.929 276 T HA -0.141 4.208 4.350 -0.002 0.000 0.271 276 T C 0.936 175.638 174.700 0.002 0.000 1.085 276 T CA 0.724 62.817 62.100 -0.013 0.000 1.125 276 T CB 0.122 68.984 68.868 -0.011 0.000 0.874 276 T HN 0.588 nan 8.240 nan 0.000 0.494 277 R N 0.058 120.568 120.500 0.016 0.000 2.644 277 R HA 0.570 4.909 4.340 -0.002 0.000 0.257 277 R C -2.443 173.947 176.300 0.149 0.000 1.082 277 R CA -0.163 55.976 56.100 0.064 0.000 0.927 277 R CB 1.323 31.667 30.300 0.073 0.000 1.258 277 R HN 0.246 nan 8.270 nan 0.000 0.459 278 A N 3.688 126.610 122.820 0.171 0.000 2.371 278 A HA 0.632 4.951 4.320 -0.002 0.000 0.311 278 A C -1.143 176.542 177.584 0.169 0.000 1.068 278 A CA -0.666 51.563 52.037 0.320 0.000 0.744 278 A CB 1.892 21.121 19.000 0.383 0.000 1.239 278 A HN 0.676 nan 8.150 nan 0.000 0.435 279 Q N 0.419 120.300 119.800 0.136 0.000 2.365 279 Q HA 0.645 4.984 4.340 -0.002 0.000 0.269 279 Q C -1.491 174.354 176.000 -0.258 0.000 1.061 279 Q CA -0.871 54.862 55.803 -0.117 0.000 0.816 279 Q CB 2.932 31.583 28.738 -0.146 0.000 1.325 279 Q HN 0.536 nan 8.270 nan 0.000 0.446 280 V N 3.489 123.110 119.914 -0.488 0.000 2.483 280 V HA 0.575 4.694 4.120 -0.002 0.000 0.297 280 V C -1.880 173.870 176.094 -0.573 0.000 1.027 280 V CA -0.470 61.618 62.300 -0.353 0.000 0.855 280 V CB 0.862 32.623 31.823 -0.104 0.000 0.995 280 V HN 0.628 nan 8.190 nan 0.000 0.424 281 F N 4.319 124.288 119.950 0.033 0.000 2.467 281 F HA 0.766 5.292 4.527 -0.001 0.000 0.336 281 F C 0.313 176.120 175.800 0.012 0.000 1.123 281 F CA -0.513 57.496 58.000 0.015 0.000 0.964 281 F CB 2.231 41.230 39.000 -0.001 0.000 1.136 281 F HN 0.449 nan 8.300 nan 0.000 0.447 282 T N 0.771 115.414 114.554 0.149 0.000 2.956 282 T HA 0.263 4.612 4.350 -0.002 0.000 0.312 282 T C -0.472 174.265 174.700 0.062 0.000 1.151 282 T CA -0.738 61.413 62.100 0.085 0.000 1.024 282 T CB 1.141 70.058 68.868 0.081 0.000 1.140 282 T HN 0.670 nan 8.240 nan 0.000 0.473 283 D N 2.048 122.463 120.400 0.025 0.000 2.358 283 D HA 0.196 4.835 4.640 -0.002 0.000 0.224 283 D C 0.823 177.140 176.300 0.029 0.000 1.123 283 D CA -0.225 53.786 54.000 0.018 0.000 0.833 283 D CB 0.110 40.904 40.800 -0.009 0.000 0.946 283 D HN 0.308 nan 8.370 nan 0.000 0.505 284 S N -0.183 115.553 115.700 0.060 0.000 2.576 284 S HA 0.133 4.602 4.470 -0.002 0.000 0.272 284 S C 1.258 175.929 174.600 0.118 0.000 1.352 284 S CA -0.556 57.727 58.200 0.139 0.000 1.021 284 S CB 0.517 63.906 63.200 0.315 0.000 0.887 284 S HN 0.274 nan 8.310 nan 0.000 0.542 285 L N 2.090 123.392 121.223 0.132 0.000 2.209 285 L HA 0.144 4.483 4.340 -0.002 0.000 0.207 285 L C 0.359 177.268 176.870 0.065 0.000 1.094 285 L CA 0.461 55.351 54.840 0.084 0.000 0.790 285 L CB -0.295 41.809 42.059 0.076 0.000 0.932 285 L HN 0.516 nan 8.230 nan 0.000 0.447 286 N N 0.480 119.222 118.700 0.071 0.000 2.678 286 N HA 0.160 4.899 4.740 -0.002 0.000 0.231 286 N C -1.869 173.638 175.510 -0.004 0.000 1.038 286 N CA -1.312 51.746 53.050 0.013 0.000 0.932 286 N CB 1.111 39.576 38.487 -0.038 0.000 1.176 286 N HN 0.022 nan 8.380 nan 0.000 0.511 287 P HA 0.154 nan 4.420 nan 0.000 0.244 287 P C 1.019 178.253 177.300 -0.110 0.000 1.191 287 P CA 0.126 63.210 63.100 -0.028 0.000 0.829 287 P CB 0.506 32.209 31.700 0.005 0.000 1.008 288 A N 2.737 125.495 122.820 -0.103 0.000 1.894 288 A HA -0.194 4.125 4.320 -0.002 0.000 0.220 288 A C 0.057 177.375 177.584 -0.443 0.000 1.237 288 A CA 2.971 54.935 52.037 -0.122 0.000 0.660 288 A CB -2.428 16.606 19.000 0.057 0.000 0.835 288 A HN 0.244 nan 8.150 nan 0.000 0.461 289 P HA -0.120 nan 4.420 nan 0.000 0.217 289 P C 1.644 178.606 177.300 -0.564 0.000 1.150 289 P CA 1.153 63.385 63.100 -1.447 0.000 0.832 289 P CB -0.238 30.753 31.700 -1.181 0.000 0.787 290 L N -0.202 120.834 121.223 -0.313 0.000 2.056 290 L HA -0.121 4.218 4.340 -0.002 0.000 0.207 290 L C 2.638 179.452 176.870 -0.094 0.000 1.078 290 L CA 1.604 56.366 54.840 -0.129 0.000 0.749 290 L CB -1.021 41.018 42.059 -0.033 0.000 0.901 290 L HN -0.028 nan 8.230 nan 0.000 0.433 291 E N 0.063 120.202 120.200 -0.101 0.000 2.204 291 E HA -0.184 4.165 4.350 -0.002 0.000 0.195 291 E C 2.211 178.785 176.600 -0.042 0.000 0.990 291 E CA 1.008 57.369 56.400 -0.066 0.000 0.821 291 E CB -0.060 29.610 29.700 -0.050 0.000 0.750 291 E HN 0.489 nan 8.360 nan 0.000 0.477 292 A N 0.916 123.702 122.820 -0.057 0.000 1.898 292 A HA -0.109 4.209 4.320 -0.002 0.000 0.214 292 A C 2.093 179.682 177.584 0.009 0.000 1.183 292 A CA 0.691 52.734 52.037 0.010 0.000 0.622 292 A CB -0.454 18.602 19.000 0.092 0.000 0.824 292 A HN 0.247 nan 8.150 nan 0.000 0.444 293 L N 0.310 121.518 121.223 -0.025 0.000 2.013 293 L HA -0.152 4.187 4.340 -0.002 0.000 0.212 293 L C 2.590 179.477 176.870 0.029 0.000 1.073 293 L CA 2.390 57.234 54.840 0.007 0.000 0.753 293 L CB -1.137 40.924 42.059 0.003 0.000 0.890 293 L HN 0.369 nan 8.230 nan 0.000 0.432 294 A N -0.278 122.558 122.820 0.026 0.000 1.884 294 A HA -0.220 4.099 4.320 -0.002 0.000 0.219 294 A C 2.392 179.995 177.584 0.032 0.000 1.197 294 A CA 2.222 54.285 52.037 0.042 0.000 0.637 294 A CB -1.780 17.220 19.000 0.001 0.000 0.827 294 A HN 0.589 nan 8.150 nan 0.000 0.450 295 G N -1.197 107.613 108.800 0.017 0.000 2.422 295 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.218 295 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.218 295 G C 1.614 176.524 174.900 0.015 0.000 1.146 295 G CA 0.728 45.837 45.100 0.016 0.000 0.769 295 G HN 0.543 nan 8.290 nan 0.000 0.547 296 R N -0.389 120.123 120.500 0.019 0.000 2.313 296 R HA 0.250 4.589 4.340 -0.002 0.000 0.199 296 R C 1.852 178.150 176.300 -0.002 0.000 0.958 296 R CA 0.015 56.123 56.100 0.013 0.000 1.047 296 R CB -0.091 30.224 30.300 0.024 0.000 0.955 296 R HN 0.358 nan 8.270 nan 0.000 0.481 297 L N 0.442 121.662 121.223 -0.005 0.000 2.529 297 L HA 0.053 4.392 4.340 -0.002 0.000 0.223 297 L C 1.130 177.967 176.870 -0.056 0.000 1.113 297 L CA 0.101 54.916 54.840 -0.042 0.000 0.861 297 L CB 0.115 42.147 42.059 -0.045 0.000 1.012 297 L HN 0.141 nan 8.230 nan 0.000 0.461 298 Q N 0.248 120.034 119.800 -0.024 0.000 2.300 298 Q HA 0.140 4.479 4.340 -0.002 0.000 0.280 298 Q C 1.188 177.175 176.000 -0.021 0.000 1.033 298 Q CA 1.026 56.817 55.803 -0.020 0.000 0.903 298 Q CB 0.547 29.281 28.738 -0.006 0.000 1.195 298 Q HN 0.343 nan 8.270 nan 0.000 0.386 299 G N 2.503 111.294 108.800 -0.014 0.000 2.234 299 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.260 299 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.260 299 G C 0.295 175.233 174.900 0.064 0.000 0.987 299 G CA 0.027 45.127 45.100 0.000 0.000 0.625 299 G HN 0.886 nan 8.290 nan 0.000 0.532 300 C N 1.492 120.795 119.300 0.005 0.000 2.662 300 C HA 0.606 5.065 4.460 -0.002 0.000 0.420 300 C C 1.386 176.364 174.990 -0.021 0.000 1.314 300 C CA -0.839 58.167 59.018 -0.020 0.000 1.963 300 C CB -0.423 27.261 27.740 -0.093 0.000 2.686 300 C HN 0.662 nan 8.230 nan 0.000 0.609 301 L N 5.922 127.109 121.223 -0.060 0.000 2.499 301 L HA 0.128 4.467 4.340 -0.002 0.000 0.273 301 L C 0.100 176.864 176.870 -0.176 0.000 1.195 301 L CA 0.387 55.113 54.840 -0.190 0.000 0.882 301 L CB 0.116 41.968 42.059 -0.345 0.000 1.133 301 L HN 0.774 nan 8.230 nan 0.000 0.483 302 Y N 6.112 126.277 120.300 -0.225 0.000 2.758 302 Y HA 0.282 4.831 4.550 -0.002 0.000 0.351 302 Y C 0.202 176.019 175.900 -0.138 0.000 1.214 302 Y CA 0.207 58.181 58.100 -0.209 0.000 1.983 302 Y CB -0.597 37.753 38.460 -0.184 0.000 2.062 302 Y HN 0.575 nan 8.280 nan 0.000 0.416 303 R N 1.532 121.810 120.500 -0.370 0.000 2.643 303 R HA 0.552 4.891 4.340 -0.002 0.000 0.269 303 R C 0.572 176.689 176.300 -0.306 0.000 1.037 303 R CA 0.081 55.964 56.100 -0.362 0.000 0.894 303 R CB 1.152 31.152 30.300 -0.501 0.000 1.238 303 R HN 0.357 nan 8.270 nan 0.000 0.459 304 A N 2.055 124.730 122.820 -0.240 0.000 1.873 304 A HA -0.284 4.034 4.320 -0.002 0.000 0.218 304 A C 1.426 178.920 177.584 -0.150 0.000 1.193 304 A CA 2.352 54.285 52.037 -0.173 0.000 0.629 304 A CB -0.743 18.187 19.000 -0.116 0.000 0.826 304 A HN 0.936 nan 8.150 nan 0.000 0.447 305 D N -0.440 119.864 120.400 -0.159 0.000 2.104 305 D HA -0.225 4.413 4.640 -0.002 0.000 0.194 305 D C 1.710 177.929 176.300 -0.134 0.000 0.994 305 D CA 1.915 55.836 54.000 -0.133 0.000 0.830 305 D CB -0.625 40.090 40.800 -0.143 0.000 0.959 305 D HN 0.328 nan 8.370 nan 0.000 0.452 306 M N -0.052 119.441 119.600 -0.179 0.000 2.132 306 M HA -0.003 4.476 4.480 -0.002 0.000 0.263 306 M C 2.409 178.633 176.300 -0.127 0.000 1.065 306 M CA 0.607 55.814 55.300 -0.156 0.000 1.122 306 M CB -0.863 31.620 32.600 -0.195 0.000 1.365 306 M HN 0.106 nan 8.290 nan 0.000 0.411 307 L N -0.227 120.908 121.223 -0.146 0.000 1.955 307 L HA -0.242 4.097 4.340 -0.002 0.000 0.213 307 L C 2.499 179.330 176.870 -0.066 0.000 1.072 307 L CA 1.924 56.695 54.840 -0.114 0.000 0.755 307 L CB -1.467 40.511 42.059 -0.134 0.000 0.888 307 L HN 0.316 nan 8.230 nan 0.000 0.432 308 Q N -0.301 119.461 119.800 -0.063 0.000 2.156 308 Q HA -0.273 4.066 4.340 -0.002 0.000 0.211 308 Q C 2.272 178.255 176.000 -0.029 0.000 0.995 308 Q CA 2.017 57.800 55.803 -0.033 0.000 0.877 308 Q CB -0.053 28.664 28.738 -0.035 0.000 0.920 308 Q HN 0.421 nan 8.270 nan 0.000 0.416 309 Q N -0.580 119.193 119.800 -0.044 0.000 2.002 309 Q HA -0.205 4.134 4.340 -0.002 0.000 0.204 309 Q C 2.012 177.997 176.000 -0.024 0.000 0.988 309 Q CA 1.521 57.302 55.803 -0.036 0.000 0.843 309 Q CB -0.117 28.591 28.738 -0.049 0.000 0.908 309 Q HN 0.442 nan 8.270 nan 0.000 0.420 310 E N 0.105 120.288 120.200 -0.028 0.000 2.130 310 E HA -0.208 4.141 4.350 -0.002 0.000 0.196 310 E C 2.141 178.743 176.600 0.003 0.000 0.998 310 E CA 1.001 57.393 56.400 -0.013 0.000 0.806 310 E CB -0.483 29.205 29.700 -0.020 0.000 0.738 310 E HN 0.419 nan 8.360 nan 0.000 0.459 311 C N 0.762 120.064 119.300 0.004 0.000 2.442 311 C HA -0.129 4.329 4.460 -0.002 0.000 0.279 311 C C 2.733 177.730 174.990 0.012 0.000 1.237 311 C CA 0.920 59.946 59.018 0.014 0.000 1.722 311 C CB -0.859 26.894 27.740 0.020 0.000 2.056 311 C HN 0.482 nan 8.230 nan 0.000 0.469 312 E N 1.314 121.517 120.200 0.005 0.000 2.065 312 E HA -0.217 4.131 4.350 -0.002 0.000 0.201 312 E C 2.106 178.711 176.600 0.008 0.000 1.016 312 E CA 2.067 58.469 56.400 0.003 0.000 0.818 312 E CB -0.450 29.248 29.700 -0.003 0.000 0.749 312 E HN 0.520 nan 8.360 nan 0.000 0.453 313 A N 0.393 123.217 122.820 0.007 0.000 2.076 313 A HA -0.163 4.156 4.320 -0.002 0.000 0.220 313 A C 2.277 179.879 177.584 0.031 0.000 1.160 313 A CA 1.394 53.438 52.037 0.011 0.000 0.653 313 A CB -0.644 18.359 19.000 0.005 0.000 0.801 313 A HN 0.431 nan 8.150 nan 0.000 0.455 314 L N -0.878 120.372 121.223 0.045 0.000 2.068 314 L HA -0.053 4.286 4.340 -0.002 0.000 0.204 314 L C 2.377 179.316 176.870 0.116 0.000 1.076 314 L CA 0.944 55.841 54.840 0.095 0.000 0.753 314 L CB -0.326 41.778 42.059 0.075 0.000 0.910 314 L HN 0.412 nan 8.230 nan 0.000 0.439 315 L N -0.694 120.566 121.223 0.062 0.000 2.040 315 L HA -0.389 3.950 4.340 -0.002 0.000 0.228 315 L C 2.473 179.370 176.870 0.045 0.000 1.092 315 L CA 2.017 56.886 54.840 0.047 0.000 0.805 315 L CB -1.161 40.905 42.059 0.012 0.000 0.905 315 L HN 0.151 nan 8.230 nan 0.000 0.443 316 V N 0.242 120.168 119.914 0.019 0.000 2.248 316 V HA -0.453 3.666 4.120 -0.002 0.000 0.254 316 V C 2.143 178.212 176.094 -0.041 0.000 1.050 316 V CA 2.520 64.814 62.300 -0.010 0.000 1.063 316 V CB -0.818 30.998 31.823 -0.013 0.000 0.688 316 V HN 0.523 nan 8.190 nan 0.000 0.474 317 D N -0.919 119.447 120.400 -0.056 0.000 2.149 317 D HA -0.090 4.549 4.640 -0.002 0.000 0.198 317 D C 0.695 176.741 176.300 -0.423 0.000 0.990 317 D CA 1.332 55.193 54.000 -0.231 0.000 0.839 317 D CB -0.231 40.424 40.800 -0.243 0.000 0.948 317 D HN 0.535 nan 8.370 nan 0.000 0.460 318 F N 0.506 120.432 119.950 -0.040 0.000 2.366 318 F HA 0.262 4.787 4.527 -0.004 0.000 0.357 318 F C -1.544 174.219 175.800 -0.061 0.000 1.107 318 F CA -1.901 56.069 58.000 -0.051 0.000 1.208 318 F CB 1.707 40.672 39.000 -0.058 0.000 1.464 318 F HN -0.128 nan 8.300 nan 0.000 0.501 319 P HA -0.098 nan 4.420 nan 0.000 0.219 319 P C 0.896 178.195 177.300 -0.000 0.000 1.154 319 P CA 1.246 64.350 63.100 0.007 0.000 0.826 319 P CB 0.359 32.046 31.700 -0.022 0.000 0.795 320 E N -0.448 119.757 120.200 0.008 0.000 2.472 320 E HA -0.120 4.229 4.350 -0.002 0.000 0.200 320 E C 0.455 177.030 176.600 -0.042 0.000 1.046 320 E CA 0.587 56.979 56.400 -0.012 0.000 0.871 320 E CB -0.270 29.429 29.700 -0.002 0.000 0.806 320 E HN 0.354 nan 8.360 nan 0.000 0.533 321 Q N -0.362 119.410 119.800 -0.047 0.000 2.211 321 Q HA 0.094 4.433 4.340 -0.002 0.000 0.301 321 Q C 0.615 176.513 176.000 -0.170 0.000 0.884 321 Q CA -0.086 55.630 55.803 -0.146 0.000 1.115 321 Q CB 0.785 29.415 28.738 -0.181 0.000 1.217 321 Q HN 0.179 nan 8.270 nan 0.000 0.451 322 E N 1.380 121.512 120.200 -0.114 0.000 2.015 322 E HA -0.240 4.109 4.350 -0.002 0.000 0.191 322 E C 1.537 178.055 176.600 -0.136 0.000 0.991 322 E CA 1.132 57.473 56.400 -0.098 0.000 0.802 322 E CB 0.266 29.932 29.700 -0.057 0.000 0.759 322 E HN 0.256 nan 8.360 nan 0.000 0.447 323 K N 0.326 120.644 120.400 -0.137 0.000 2.059 323 K HA -0.258 4.061 4.320 -0.002 0.000 0.212 323 K C 1.920 178.400 176.600 -0.200 0.000 1.050 323 K CA 2.304 58.514 56.287 -0.129 0.000 0.927 323 K CB 0.005 32.443 32.500 -0.104 0.000 0.714 323 K HN 0.091 nan 8.250 nan 0.000 0.447 324 E N 0.419 120.377 120.200 -0.403 0.000 2.208 324 E HA -0.088 4.260 4.350 -0.002 0.000 0.193 324 E C 1.897 178.196 176.600 -0.501 0.000 0.988 324 E CA 0.783 56.755 56.400 -0.715 0.000 0.828 324 E CB -0.015 28.675 29.700 -1.684 0.000 0.763 324 E HN 0.287 nan 8.360 nan 0.000 0.478 325 L N 0.239 121.250 121.223 -0.354 0.000 2.141 325 L HA -0.121 4.218 4.340 -0.002 0.000 0.209 325 L C 2.281 179.109 176.870 -0.071 0.000 1.094 325 L CA 0.795 55.517 54.840 -0.195 0.000 0.763 325 L CB -0.103 41.870 42.059 -0.144 0.000 0.908 325 L HN 0.043 nan 8.230 nan 0.000 0.437 326 R N 0.518 120.983 120.500 -0.057 0.000 2.070 326 R HA -0.156 4.183 4.340 -0.002 0.000 0.232 326 R C 2.103 178.448 176.300 0.074 0.000 1.138 326 R CA 1.415 57.522 56.100 0.012 0.000 0.936 326 R CB -0.507 29.798 30.300 0.009 0.000 0.839 326 R HN 0.329 nan 8.270 nan 0.000 0.429 327 E N 0.003 120.247 120.200 0.073 0.000 2.187 327 E HA -0.260 4.089 4.350 -0.002 0.000 0.199 327 E C 1.789 178.570 176.600 0.302 0.000 1.004 327 E CA 1.357 57.878 56.400 0.201 0.000 0.813 327 E CB -0.253 29.579 29.700 0.221 0.000 0.736 327 E HN 0.123 nan 8.360 nan 0.000 0.468 328 L N 0.446 121.766 121.223 0.161 0.000 2.023 328 L HA -0.115 4.224 4.340 -0.002 0.000 0.205 328 L C 2.442 179.539 176.870 0.378 0.000 1.073 328 L CA 1.836 56.875 54.840 0.330 0.000 0.745 328 L CB -0.643 41.521 42.059 0.176 0.000 0.900 328 L HN -0.029 nan 8.230 nan 0.000 0.435 329 S N -0.627 115.191 115.700 0.197 0.000 2.359 329 S HA -0.222 4.247 4.470 -0.002 0.000 0.224 329 S C 2.182 176.867 174.600 0.141 0.000 1.035 329 S CA 1.449 59.728 58.200 0.132 0.000 1.018 329 S CB -0.573 62.668 63.200 0.069 0.000 0.876 329 S HN 0.626 nan 8.310 nan 0.000 0.448 330 A N 0.442 123.368 122.820 0.176 0.000 1.883 330 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 330 A C 1.914 179.636 177.584 0.231 0.000 1.186 330 A CA 1.851 53.992 52.037 0.174 0.000 0.624 330 A CB -1.407 17.703 19.000 0.183 0.000 0.822 330 A HN 0.902 nan 8.150 nan 0.000 0.444 331 W N 0.130 121.526 121.300 0.160 0.000 2.380 331 W HA -0.158 4.501 4.660 -0.002 0.000 0.317 331 W C 2.216 178.818 176.519 0.138 0.000 1.196 331 W CA 1.890 59.336 57.345 0.169 0.000 1.307 331 W CB -0.577 29.048 29.460 0.274 0.000 1.157 331 W HN 0.281 nan 8.180 nan 0.000 0.483 332 M N 0.855 120.305 119.600 -0.250 0.000 2.308 332 M HA -0.372 4.107 4.480 -0.002 0.000 0.257 332 M C 2.346 178.457 176.300 -0.315 0.000 1.070 332 M CA 2.934 57.931 55.300 -0.505 0.000 1.080 332 M CB -1.343 31.181 32.600 -0.127 0.000 1.274 332 M HN 0.267 nan 8.290 nan 0.000 0.434 333 A N 0.266 123.002 122.820 -0.140 0.000 1.852 333 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 333 A C 2.260 179.774 177.584 -0.116 0.000 1.215 333 A CA 2.462 54.431 52.037 -0.114 0.000 0.641 333 A CB -1.851 17.119 19.000 -0.050 0.000 0.838 333 A HN 0.654 nan 8.150 nan 0.000 0.450 334 G N -1.220 107.542 108.800 -0.064 0.000 2.479 334 G HA2 0.020 3.979 3.960 -0.002 0.000 0.220 334 G HA3 0.020 3.979 3.960 -0.002 0.000 0.220 334 G C 1.539 176.399 174.900 -0.065 0.000 1.115 334 G CA 1.508 46.592 45.100 -0.026 0.000 0.757 334 G HN 0.939 nan 8.290 nan 0.000 0.560 335 A N 0.256 122.954 122.820 -0.204 0.000 1.930 335 A HA 0.182 4.501 4.320 -0.002 0.000 0.215 335 A C 2.459 179.997 177.584 -0.078 0.000 1.176 335 A CA 1.954 53.865 52.037 -0.209 0.000 0.632 335 A CB -0.301 18.331 19.000 -0.613 0.000 0.819 335 A HN 0.860 nan 8.150 nan 0.000 0.445 336 V N -2.900 116.914 119.914 -0.166 0.000 3.660 336 V HA 0.248 4.367 4.120 -0.002 0.000 0.276 336 V C 1.087 177.057 176.094 -0.208 0.000 1.317 336 V CA 0.200 62.326 62.300 -0.290 0.000 1.097 336 V CB -0.965 30.486 31.823 -0.620 0.000 0.863 336 V HN 0.448 nan 8.190 nan 0.000 0.438 337 R N 0.000 120.447 120.500 -0.088 0.000 2.786 337 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 337 R CA 0.000 56.106 56.100 0.011 0.000 0.921 337 R CB 0.000 30.309 30.300 0.014 0.000 0.687 337 R HN 0.000 nan 8.270 nan 0.000 0.535