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 2whb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.540 32.600 -0.101 0.000 1.302 2 E N -0.282 119.887 120.200 -0.051 0.000 2.447 2 E HA 0.282 4.632 4.350 -0.000 0.000 0.195 2 E C 1.196 177.728 176.600 -0.113 0.000 1.028 2 E CA 0.492 56.853 56.400 -0.065 0.000 0.876 2 E CB -0.120 29.547 29.700 -0.054 0.000 0.885 2 E HN 0.430 nan 8.360 nan 0.000 0.500 3 N N 0.083 118.659 118.700 -0.206 0.000 2.416 3 N HA 0.016 4.756 4.740 -0.000 0.000 0.177 3 N C -0.412 174.828 175.510 -0.450 0.000 1.036 3 N CA 0.431 53.265 53.050 -0.360 0.000 0.901 3 N CB 0.146 38.331 38.487 -0.505 0.000 0.976 3 N HN 0.095 nan 8.380 nan 0.000 0.444 4 F N 0.981 120.871 119.950 -0.100 0.000 2.384 4 F HA 0.305 4.832 4.527 0.000 0.000 0.338 4 F C 0.797 176.534 175.800 -0.106 0.000 1.103 4 F CA -0.853 57.085 58.000 -0.104 0.000 1.157 4 F CB 0.896 39.817 39.000 -0.132 0.000 1.167 4 F HN -0.170 nan 8.300 nan 0.000 0.529 5 Q N 3.658 123.526 119.800 0.114 0.000 2.327 5 Q HA 0.313 4.653 4.340 -0.000 0.000 0.270 5 Q C -1.333 174.677 176.000 0.017 0.000 1.022 5 Q CA -0.671 55.148 55.803 0.027 0.000 0.773 5 Q CB 1.132 29.871 28.738 0.003 0.000 1.251 5 Q HN 0.501 nan 8.270 nan 0.000 0.457 6 K N 2.966 123.348 120.400 -0.029 0.000 2.298 6 K HA 0.196 4.516 4.320 -0.000 0.000 0.280 6 K C -0.034 176.566 176.600 0.001 0.000 1.032 6 K CA -0.190 56.068 56.287 -0.047 0.000 0.958 6 K CB 1.431 33.818 32.500 -0.187 0.000 0.978 6 K HN 0.523 nan 8.250 nan 0.000 0.472 7 V N 1.459 121.397 119.914 0.039 0.000 2.806 7 V HA -0.030 4.090 4.120 -0.000 0.000 0.239 7 V C 0.244 176.386 176.094 0.079 0.000 1.113 7 V CA 0.827 63.148 62.300 0.034 0.000 1.137 7 V CB -0.099 31.720 31.823 -0.007 0.000 0.865 7 V HN 0.999 nan 8.190 nan 0.000 0.482 8 E N -0.079 120.208 120.200 0.145 0.000 2.389 8 E HA 0.297 4.647 4.350 -0.000 0.000 0.281 8 E C -1.009 175.721 176.600 0.216 0.000 1.072 8 E CA -0.897 55.610 56.400 0.178 0.000 0.845 8 E CB 1.386 31.144 29.700 0.097 0.000 1.239 8 E HN 0.147 nan 8.360 nan 0.000 0.434 9 K N 2.485 122.954 120.400 0.116 0.000 2.382 9 K HA 0.249 4.569 4.320 -0.000 0.000 0.275 9 K C 0.480 177.029 176.600 -0.085 0.000 1.009 9 K CA -0.017 56.148 56.287 -0.204 0.000 0.970 9 K CB 0.553 32.851 32.500 -0.337 0.000 0.934 9 K HN 0.663 nan 8.250 nan 0.000 0.479 10 I N 0.547 121.054 120.570 -0.104 0.000 3.597 10 I HA 0.457 4.627 4.170 -0.000 0.000 0.323 10 I C -0.051 176.029 176.117 -0.062 0.000 1.535 10 I CA -0.090 61.193 61.300 -0.028 0.000 1.028 10 I CB 0.228 38.266 38.000 0.064 0.000 1.354 10 I HN 0.854 nan 8.210 nan 0.000 0.544 11 G N 1.868 110.602 108.800 -0.109 0.000 2.353 11 G HA2 0.071 4.031 3.960 -0.000 0.000 0.424 11 G HA3 0.071 4.031 3.960 -0.000 0.000 0.424 11 G C -1.774 173.061 174.900 -0.109 0.000 1.320 11 G CA -0.617 44.427 45.100 -0.093 0.000 0.995 11 G HN 0.488 nan 8.290 nan 0.000 0.580 12 E N -0.304 119.845 120.200 -0.084 0.000 2.274 12 E HA 0.550 4.900 4.350 -0.000 0.000 0.269 12 E C 0.290 176.856 176.600 -0.056 0.000 0.891 12 E CA -0.620 55.737 56.400 -0.072 0.000 0.784 12 E CB 1.912 31.570 29.700 -0.071 0.000 1.225 12 E HN 1.202 nan 8.360 nan 0.000 0.412 13 G N 1.609 110.388 108.800 -0.035 0.000 2.491 13 G HA2 0.122 4.082 3.960 -0.000 0.000 0.242 13 G HA3 0.122 4.082 3.960 -0.000 0.000 0.242 13 G C 1.277 176.177 174.900 -0.000 0.000 1.266 13 G CA 0.265 45.360 45.100 -0.008 0.000 0.844 13 G HN 0.616 nan 8.290 nan 0.000 0.571 14 T N -0.730 113.831 114.554 0.011 0.000 2.736 14 T HA -0.273 4.077 4.350 -0.000 0.000 0.265 14 T C 0.619 175.323 174.700 0.006 0.000 1.031 14 T CA 1.550 63.657 62.100 0.012 0.000 1.155 14 T CB -0.364 68.542 68.868 0.063 0.000 0.849 14 T HN 0.450 nan 8.240 nan 0.000 0.471 15 Y N 0.548 120.849 120.300 0.002 0.000 2.504 15 Y HA 0.501 5.051 4.550 0.000 0.000 0.344 15 Y C 0.663 176.565 175.900 0.005 0.000 1.023 15 Y CA -0.228 57.875 58.100 0.006 0.000 1.020 15 Y CB 1.940 40.409 38.460 0.014 0.000 1.282 15 Y HN 0.655 nan 8.280 nan 0.000 0.454 16 G N 1.306 110.254 108.800 0.246 0.000 2.846 16 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.660 16 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.660 16 G C -1.731 173.203 174.900 0.057 0.000 1.464 16 G CA -0.411 44.776 45.100 0.145 0.000 0.891 16 G HN 1.261 nan 8.290 nan 0.000 0.552 17 V N 0.368 120.311 119.914 0.049 0.000 2.555 17 V HA 0.737 4.857 4.120 -0.000 0.000 0.302 17 V C 0.225 176.303 176.094 -0.027 0.000 1.038 17 V CA -0.438 61.843 62.300 -0.031 0.000 0.887 17 V CB 1.844 33.627 31.823 -0.066 0.000 0.991 17 V HN 1.335 nan 8.190 nan 0.000 0.434 18 V N 7.957 127.799 119.914 -0.120 0.000 2.350 18 V HA 0.476 4.596 4.120 -0.000 0.000 0.276 18 V C -0.675 175.331 176.094 -0.148 0.000 1.028 18 V CA -0.434 61.836 62.300 -0.050 0.000 0.860 18 V CB 0.609 32.402 31.823 -0.049 0.000 0.990 18 V HN 0.848 nan 8.190 nan 0.000 0.453 19 Y N 2.496 122.846 120.300 0.083 0.000 2.457 19 Y HA 0.455 5.005 4.550 -0.000 0.000 0.333 19 Y C 0.520 176.468 175.900 0.079 0.000 1.119 19 Y CA -0.817 57.326 58.100 0.072 0.000 1.143 19 Y CB 1.396 39.891 38.460 0.059 0.000 1.230 19 Y HN 0.453 nan 8.280 nan 0.000 0.469 20 K N 1.933 122.466 120.400 0.221 0.000 2.276 20 K HA 0.708 5.028 4.320 -0.000 0.000 0.283 20 K C -0.981 175.646 176.600 0.046 0.000 1.044 20 K CA -0.104 56.232 56.287 0.082 0.000 0.944 20 K CB 0.369 32.848 32.500 -0.035 0.000 1.012 20 K HN 0.839 nan 8.250 nan 0.000 0.472 21 A N 3.971 126.781 122.820 -0.016 0.000 2.532 21 A HA 0.678 4.998 4.320 -0.000 0.000 0.290 21 A C -1.375 176.217 177.584 0.015 0.000 1.143 21 A CA -0.985 51.054 52.037 0.003 0.000 0.728 21 A CB 1.374 20.362 19.000 -0.020 0.000 1.317 21 A HN 0.904 nan 8.150 nan 0.000 0.414 22 R N 1.276 121.834 120.500 0.096 0.000 2.621 22 R HA 0.374 4.714 4.340 -0.000 0.000 0.284 22 R C -1.296 175.106 176.300 0.171 0.000 0.998 22 R CA -0.677 55.488 56.100 0.109 0.000 0.895 22 R CB 1.267 31.573 30.300 0.009 0.000 1.195 22 R HN 0.678 nan 8.270 nan 0.000 0.450 23 N N 2.893 121.683 118.700 0.150 0.000 2.440 23 N HA -0.030 4.710 4.740 -0.000 0.000 0.265 23 N C -0.258 175.181 175.510 -0.118 0.000 1.239 23 N CA 0.381 53.356 53.050 -0.125 0.000 0.909 23 N CB 1.025 39.442 38.487 -0.116 0.000 1.066 23 N HN 0.669 nan 8.380 nan 0.000 0.474 24 K N 3.204 123.503 120.400 -0.170 0.000 2.487 24 K HA 0.092 4.412 4.320 -0.000 0.000 0.192 24 K C 1.125 177.662 176.600 -0.105 0.000 1.027 24 K CA 0.569 56.790 56.287 -0.109 0.000 1.054 24 K CB 0.451 32.890 32.500 -0.101 0.000 0.824 24 K HN 0.527 nan 8.250 nan 0.000 0.510 25 L N -0.952 120.192 121.223 -0.132 0.000 2.577 25 L HA 0.030 4.370 4.340 -0.000 0.000 0.225 25 L C 2.072 178.896 176.870 -0.077 0.000 1.053 25 L CA 0.640 55.419 54.840 -0.102 0.000 0.866 25 L CB 0.301 42.288 42.059 -0.120 0.000 1.132 25 L HN 0.151 nan 8.230 nan 0.000 0.486 26 T N -4.441 110.066 114.554 -0.079 0.000 3.014 26 T HA 0.245 4.595 4.350 -0.000 0.000 0.250 26 T C 1.522 176.204 174.700 -0.030 0.000 1.060 26 T CA 0.619 62.690 62.100 -0.048 0.000 1.040 26 T CB 0.813 69.654 68.868 -0.044 0.000 0.971 26 T HN 0.338 nan 8.240 nan 0.000 0.497 27 G N 1.776 110.555 108.800 -0.035 0.000 2.184 27 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.264 27 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.264 27 G C -0.108 174.790 174.900 -0.003 0.000 0.975 27 G CA 0.373 45.461 45.100 -0.020 0.000 0.642 27 G HN 0.995 nan 8.290 nan 0.000 0.536 28 E N 0.413 120.621 120.200 0.013 0.000 2.384 28 E HA 0.386 4.736 4.350 -0.000 0.000 0.266 28 E C 0.090 176.718 176.600 0.045 0.000 1.012 28 E CA -0.444 55.978 56.400 0.037 0.000 0.901 28 E CB 0.775 30.510 29.700 0.057 0.000 0.967 28 E HN 0.141 nan 8.360 nan 0.000 0.435 29 V N 5.778 125.698 119.914 0.010 0.000 2.439 29 V HA 0.320 4.440 4.120 -0.000 0.000 0.282 29 V C 0.034 176.126 176.094 -0.003 0.000 1.039 29 V CA -0.303 61.957 62.300 -0.067 0.000 0.913 29 V CB 1.117 32.801 31.823 -0.233 0.000 0.983 29 V HN 0.596 nan 8.190 nan 0.000 0.460 30 V N 2.572 122.481 119.914 -0.009 0.000 3.078 30 V HA 1.009 5.129 4.120 -0.000 0.000 0.311 30 V C -0.204 175.977 176.094 0.146 0.000 1.138 30 V CA -1.036 61.320 62.300 0.094 0.000 1.007 30 V CB 1.958 33.802 31.823 0.035 0.000 1.045 30 V HN 0.980 nan 8.190 nan 0.000 0.432 31 A N 3.239 126.217 122.820 0.263 0.000 2.292 31 A HA 0.824 5.144 4.320 -0.000 0.000 0.319 31 A C -0.635 177.078 177.584 0.216 0.000 1.206 31 A CA -0.600 51.601 52.037 0.273 0.000 0.835 31 A CB 0.744 19.890 19.000 0.242 0.000 1.164 31 A HN 1.015 nan 8.150 nan 0.000 0.505 32 L N 2.820 124.155 121.223 0.188 0.000 2.318 32 L HA 0.356 4.696 4.340 -0.000 0.000 0.277 32 L C -0.040 177.007 176.870 0.295 0.000 1.008 32 L CA -0.419 54.526 54.840 0.175 0.000 0.846 32 L CB 1.400 43.517 42.059 0.097 0.000 1.220 32 L HN 0.788 nan 8.230 nan 0.000 0.423 33 K N 4.469 125.062 120.400 0.322 0.000 2.285 33 K HA 0.214 4.534 4.320 -0.000 0.000 0.286 33 K C -0.505 176.212 176.600 0.195 0.000 1.072 33 K CA -0.305 56.141 56.287 0.265 0.000 0.913 33 K CB 0.788 33.486 32.500 0.331 0.000 1.067 33 K HN 0.328 nan 8.250 nan 0.000 0.479 34 K N 6.070 126.559 120.400 0.149 0.000 2.307 34 K HA 0.365 4.685 4.320 -0.000 0.000 0.263 34 K C -1.090 175.473 176.600 -0.061 0.000 0.973 34 K CA -0.562 55.681 56.287 -0.073 0.000 0.846 34 K CB 0.727 33.321 32.500 0.156 0.000 1.100 34 K HN 0.529 nan 8.250 nan 0.000 0.438 35 I N 3.946 124.413 120.570 -0.171 0.000 2.478 35 I HA 0.351 4.521 4.170 -0.000 0.000 0.287 35 I C -0.209 175.871 176.117 -0.062 0.000 1.042 35 I CA -1.010 60.266 61.300 -0.040 0.000 1.067 35 I CB 1.904 39.884 38.000 -0.034 0.000 1.233 35 I HN 0.517 nan 8.210 nan 0.000 0.431 36 R N 4.287 124.800 120.500 0.021 0.000 2.347 36 R HA 0.336 4.676 4.340 -0.000 0.000 0.304 36 R C -0.954 175.366 176.300 0.035 0.000 1.072 36 R CA -0.640 55.476 56.100 0.027 0.000 0.980 36 R CB 0.631 30.967 30.300 0.061 0.000 0.986 36 R HN 0.360 nan 8.270 nan 0.000 0.448 37 L N 5.249 126.481 121.223 0.015 0.000 2.288 37 L HA 0.149 4.489 4.340 -0.000 0.000 0.283 37 L C -0.748 176.136 176.870 0.022 0.000 1.072 37 L CA -0.420 54.429 54.840 0.016 0.000 0.862 37 L CB 0.843 42.912 42.059 0.017 0.000 1.245 37 L HN 0.542 nan 8.230 nan 0.000 0.432 38 D N 0.534 120.953 120.400 0.033 0.000 2.429 38 D HA -0.037 4.603 4.640 -0.000 0.000 0.253 38 D C 1.618 177.928 176.300 0.017 0.000 1.294 38 D CA 0.226 54.243 54.000 0.029 0.000 1.063 38 D CB 0.166 40.990 40.800 0.040 0.000 1.096 38 D HN 0.575 nan 8.370 nan 0.000 0.516 39 T N -0.273 114.287 114.554 0.010 0.000 2.915 39 T HA -0.207 4.143 4.350 -0.000 0.000 0.269 39 T C 1.316 176.018 174.700 0.003 0.000 1.071 39 T CA 1.062 63.163 62.100 0.002 0.000 1.132 39 T CB -0.062 68.802 68.868 -0.006 0.000 0.878 39 T HN 0.343 nan 8.240 nan 0.000 0.479 40 E N 0.124 120.329 120.200 0.008 0.000 2.086 40 E HA 0.006 4.356 4.350 -0.000 0.000 0.190 40 E C 2.220 178.827 176.600 0.011 0.000 0.975 40 E CA 1.173 57.578 56.400 0.008 0.000 0.813 40 E CB -0.059 29.647 29.700 0.010 0.000 0.768 40 E HN 0.459 nan 8.360 nan 0.000 0.457 41 T N 0.717 115.281 114.554 0.017 0.000 2.688 41 T HA -0.050 4.300 4.350 -0.000 0.000 0.237 41 T C 1.178 175.889 174.700 0.019 0.000 1.120 41 T CA 0.867 62.980 62.100 0.022 0.000 1.469 41 T CB 0.002 68.890 68.868 0.033 0.000 1.032 41 T HN 0.011 nan 8.240 nan 0.000 0.405 42 E N 0.010 120.223 120.200 0.021 0.000 2.715 42 E HA 0.335 4.685 4.350 -0.000 0.000 0.224 42 E C 0.794 177.395 176.600 0.002 0.000 0.962 42 E CA 0.272 56.681 56.400 0.014 0.000 1.145 42 E CB 0.853 30.568 29.700 0.024 0.000 1.083 42 E HN 0.645 nan 8.360 nan 0.000 0.506 43 G N 1.223 110.023 108.800 0.001 0.000 2.645 43 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.246 43 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.246 43 G C 0.060 174.944 174.900 -0.026 0.000 1.322 43 G CA -0.255 44.841 45.100 -0.006 0.000 0.898 43 G HN 0.077 nan 8.290 nan 0.000 0.573 44 V N 4.177 124.078 119.914 -0.021 0.000 2.493 44 V HA 0.296 4.416 4.120 -0.000 0.000 0.292 44 V C -0.599 175.426 176.094 -0.114 0.000 1.016 44 V CA 0.070 62.339 62.300 -0.053 0.000 1.097 44 V CB 0.665 32.477 31.823 -0.019 0.000 0.947 44 V HN 0.749 nan 8.190 nan 0.000 0.479 45 P HA 0.084 nan 4.420 nan 0.000 0.269 45 P C 0.787 177.956 177.300 -0.218 0.000 1.215 45 P CA -0.118 62.790 63.100 -0.320 0.000 0.780 45 P CB 0.810 31.999 31.700 -0.851 0.000 0.898 46 S N 0.030 115.648 115.700 -0.136 0.000 2.489 46 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 46 S C 1.559 176.134 174.600 -0.042 0.000 0.995 46 S CA 1.364 59.528 58.200 -0.061 0.000 0.934 46 S CB -1.578 61.615 63.200 -0.012 0.000 0.771 46 S HN 0.619 nan 8.310 nan 0.000 0.522 47 T N 0.822 115.337 114.554 -0.066 0.000 2.777 47 T HA 0.159 4.509 4.350 -0.000 0.000 0.266 47 T C 2.069 176.761 174.700 -0.015 0.000 1.040 47 T CA 0.999 63.103 62.100 0.007 0.000 1.141 47 T CB -0.857 68.071 68.868 0.099 0.000 0.868 47 T HN 0.542 nan 8.240 nan 0.000 0.444 48 A N 1.874 124.635 122.820 -0.098 0.000 1.898 48 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 48 A C 2.382 179.932 177.584 -0.056 0.000 1.181 48 A CA 1.010 53.005 52.037 -0.071 0.000 0.620 48 A CB -0.726 18.195 19.000 -0.132 0.000 0.819 48 A HN 0.422 nan 8.150 nan 0.000 0.442 49 I N -0.154 120.378 120.570 -0.065 0.000 2.151 49 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 49 I C 2.623 178.730 176.117 -0.018 0.000 1.080 49 I CA 1.777 63.050 61.300 -0.044 0.000 1.339 49 I CB -1.183 36.796 38.000 -0.034 0.000 1.039 49 I HN 0.374 nan 8.210 nan 0.000 0.409 50 R N 0.182 120.684 120.500 0.004 0.000 2.062 50 R HA -0.144 4.196 4.340 -0.000 0.000 0.229 50 R C 2.246 178.572 176.300 0.043 0.000 1.128 50 R CA 1.183 57.301 56.100 0.030 0.000 0.960 50 R CB -0.319 30.011 30.300 0.049 0.000 0.855 50 R HN 0.374 nan 8.270 nan 0.000 0.432 51 E N 0.885 121.121 120.200 0.060 0.000 2.118 51 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 51 E C 1.832 178.439 176.600 0.012 0.000 0.992 51 E CA 1.179 57.633 56.400 0.090 0.000 0.804 51 E CB 0.028 29.814 29.700 0.144 0.000 0.741 51 E HN 0.294 nan 8.360 nan 0.000 0.458 52 I N 0.670 121.230 120.570 -0.016 0.000 2.286 52 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 52 I C 2.572 178.648 176.117 -0.067 0.000 1.104 52 I CA 1.137 62.397 61.300 -0.067 0.000 1.397 52 I CB -0.268 37.678 38.000 -0.091 0.000 1.072 52 I HN 0.173 nan 8.210 nan 0.000 0.417 53 S N 1.654 117.329 115.700 -0.042 0.000 2.355 53 S HA -0.101 4.369 4.470 -0.000 0.000 0.222 53 S C 1.978 176.558 174.600 -0.034 0.000 1.031 53 S CA 0.936 59.116 58.200 -0.034 0.000 0.993 53 S CB -0.914 62.277 63.200 -0.016 0.000 0.859 53 S HN 0.363 nan 8.310 nan 0.000 0.453 54 L N 0.211 121.420 121.223 -0.024 0.000 2.072 54 L HA 0.023 4.363 4.340 -0.000 0.000 0.205 54 L C 2.448 179.243 176.870 -0.125 0.000 1.079 54 L CA 0.590 55.412 54.840 -0.030 0.000 0.752 54 L CB -0.760 41.324 42.059 0.042 0.000 0.906 54 L HN 0.230 nan 8.230 nan 0.000 0.436 55 L N 0.246 121.346 121.223 -0.205 0.000 2.131 55 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 55 L C 2.495 179.265 176.870 -0.167 0.000 1.092 55 L CA 1.555 56.222 54.840 -0.288 0.000 0.759 55 L CB -0.876 41.007 42.059 -0.295 0.000 0.903 55 L HN 0.181 nan 8.230 nan 0.000 0.435 56 K N -0.524 119.804 120.400 -0.119 0.000 2.211 56 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 56 K C 1.729 178.297 176.600 -0.053 0.000 1.047 56 K CA 1.344 57.580 56.287 -0.085 0.000 0.935 56 K CB 0.084 32.543 32.500 -0.068 0.000 0.728 56 K HN 0.463 nan 8.250 nan 0.000 0.452 57 E N -0.101 120.074 120.200 -0.041 0.000 2.318 57 E HA 0.027 4.377 4.350 -0.000 0.000 0.193 57 E C -0.021 176.584 176.600 0.008 0.000 0.998 57 E CA 0.127 56.526 56.400 -0.001 0.000 0.859 57 E CB 0.355 30.067 29.700 0.020 0.000 0.812 57 E HN 0.148 nan 8.360 nan 0.000 0.492 58 L N 2.809 124.017 121.223 -0.024 0.000 2.315 58 L HA 0.229 4.569 4.340 -0.000 0.000 0.278 58 L C -0.209 176.652 176.870 -0.015 0.000 1.088 58 L CA -0.582 54.282 54.840 0.039 0.000 0.899 58 L CB 0.141 42.184 42.059 -0.026 0.000 1.277 58 L HN -0.019 nan 8.230 nan 0.000 0.431 59 N N 3.338 122.041 118.700 0.006 0.000 2.444 59 N HA 0.328 5.068 4.740 -0.000 0.000 0.262 59 N C -1.264 174.066 175.510 -0.299 0.000 0.974 59 N CA -0.264 52.726 53.050 -0.101 0.000 0.933 59 N CB 0.812 39.275 38.487 -0.041 0.000 1.137 59 N HN 0.592 nan 8.380 nan 0.000 0.498 60 H N 2.217 121.015 119.070 -0.453 0.000 3.094 60 H HA 0.302 4.858 4.556 0.000 0.000 0.335 60 H C -2.267 172.856 175.328 -0.341 0.000 1.254 60 H CA -0.825 54.849 56.048 -0.622 0.000 1.240 60 H CB 1.647 30.715 29.762 -1.157 0.000 1.936 60 H HN 0.272 nan 8.280 nan 0.000 0.536 61 P HA -0.074 nan 4.420 nan 0.000 0.218 61 P C -0.211 177.026 177.300 -0.105 0.000 1.148 61 P CA 1.465 64.365 63.100 -0.332 0.000 0.822 61 P CB 0.178 31.613 31.700 -0.441 0.000 0.784 62 N N -1.133 117.639 118.700 0.120 0.000 2.320 62 N HA 0.218 4.958 4.740 -0.000 0.000 0.237 62 N C -0.287 175.267 175.510 0.073 0.000 1.129 62 N CA 0.022 53.128 53.050 0.094 0.000 0.854 62 N CB -0.004 38.521 38.487 0.064 0.000 1.083 62 N HN 0.154 nan 8.380 nan 0.000 0.504 63 I N 0.282 120.891 120.570 0.064 0.000 2.466 63 I HA 0.194 4.364 4.170 -0.000 0.000 0.289 63 I C -0.123 176.011 176.117 0.028 0.000 1.026 63 I CA -1.259 60.076 61.300 0.059 0.000 1.078 63 I CB 2.087 40.102 38.000 0.024 0.000 1.249 63 I HN -0.166 nan 8.210 nan 0.000 0.429 64 V N 7.389 127.344 119.914 0.070 0.000 2.644 64 V HA -0.021 4.099 4.120 -0.000 0.000 0.305 64 V C 0.299 176.441 176.094 0.080 0.000 1.053 64 V CA 0.334 62.674 62.300 0.067 0.000 1.186 64 V CB 0.198 32.073 31.823 0.086 0.000 0.895 64 V HN 0.644 nan 8.190 nan 0.000 0.490 65 K N 6.468 126.910 120.400 0.070 0.000 2.297 65 K HA 0.334 4.654 4.320 -0.000 0.000 0.286 65 K C -0.493 176.136 176.600 0.049 0.000 1.053 65 K CA -0.588 55.714 56.287 0.026 0.000 0.940 65 K CB 1.236 33.735 32.500 -0.003 0.000 1.019 65 K HN 0.595 nan 8.250 nan 0.000 0.475 66 L N 5.246 126.421 121.223 -0.080 0.000 2.325 66 L HA 0.093 4.433 4.340 -0.000 0.000 0.284 66 L C 0.372 177.105 176.870 -0.229 0.000 1.089 66 L CA 0.455 55.094 54.840 -0.335 0.000 0.836 66 L CB 0.200 42.029 42.059 -0.383 0.000 1.184 66 L HN 0.746 nan 8.230 nan 0.000 0.444 67 L N 2.858 123.948 121.223 -0.221 0.000 2.202 67 L HA 0.276 4.616 4.340 -0.000 0.000 0.205 67 L C -0.036 176.776 176.870 -0.096 0.000 1.083 67 L CA 0.475 55.253 54.840 -0.104 0.000 0.790 67 L CB 0.066 42.102 42.059 -0.038 0.000 0.942 67 L HN 0.712 nan 8.230 nan 0.000 0.452 68 D N -1.866 118.451 120.400 -0.138 0.000 2.745 68 D HA 0.272 4.912 4.640 -0.000 0.000 0.221 68 D C -1.427 174.803 176.300 -0.117 0.000 1.237 68 D CA -0.232 53.719 54.000 -0.081 0.000 0.781 68 D CB 2.011 42.814 40.800 0.006 0.000 1.575 68 D HN -0.322 nan 8.370 nan 0.000 0.482 69 V N 3.318 123.181 119.914 -0.084 0.000 2.459 69 V HA 0.596 4.716 4.120 -0.000 0.000 0.295 69 V C 0.001 176.095 176.094 -0.000 0.000 1.029 69 V CA -0.605 61.647 62.300 -0.079 0.000 0.874 69 V CB 1.491 33.238 31.823 -0.127 0.000 0.985 69 V HN 0.495 nan 8.190 nan 0.000 0.438 70 I N 4.374 124.984 120.570 0.066 0.000 2.382 70 I HA 0.415 4.585 4.170 -0.000 0.000 0.286 70 I C -0.578 175.668 176.117 0.214 0.000 1.002 70 I CA -0.236 61.152 61.300 0.148 0.000 1.135 70 I CB 1.156 39.274 38.000 0.196 0.000 1.288 70 I HN 0.537 nan 8.210 nan 0.000 0.448 71 H N 4.841 123.957 119.070 0.077 0.000 2.541 71 H HA 0.597 5.153 4.556 -0.000 0.000 0.316 71 H C -0.397 174.966 175.328 0.058 0.000 1.043 71 H CA -0.559 55.521 56.048 0.052 0.000 1.232 71 H CB 1.026 30.801 29.762 0.021 0.000 1.406 71 H HN 0.656 nan 8.280 nan 0.000 0.469 72 T N 0.196 114.849 114.554 0.165 0.000 2.930 72 T HA 0.259 4.609 4.350 -0.000 0.000 0.290 72 T C 1.081 175.740 174.700 -0.069 0.000 1.052 72 T CA -0.848 61.278 62.100 0.042 0.000 1.017 72 T CB 1.496 70.426 68.868 0.103 0.000 1.137 72 T HN 0.576 nan 8.240 nan 0.000 0.511 73 E N 1.004 121.158 120.200 -0.078 0.000 2.204 73 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 73 E C 1.398 177.970 176.600 -0.046 0.000 0.990 73 E CA 1.139 57.480 56.400 -0.099 0.000 0.821 73 E CB -0.263 29.396 29.700 -0.068 0.000 0.750 73 E HN 0.616 nan 8.360 nan 0.000 0.477 74 N N 0.605 119.304 118.700 -0.003 0.000 2.428 74 N HA 0.060 4.800 4.740 -0.000 0.000 0.181 74 N C 0.223 175.740 175.510 0.013 0.000 1.028 74 N CA 0.474 53.531 53.050 0.012 0.000 0.877 74 N CB 0.331 38.835 38.487 0.027 0.000 1.064 74 N HN 0.017 nan 8.380 nan 0.000 0.434 75 K N 0.533 120.949 120.400 0.026 0.000 2.385 75 K HA 0.452 4.772 4.320 -0.000 0.000 0.248 75 K C -1.214 175.368 176.600 -0.029 0.000 0.955 75 K CA -0.561 55.693 56.287 -0.056 0.000 0.816 75 K CB 2.751 35.192 32.500 -0.098 0.000 1.250 75 K HN -0.113 nan 8.250 nan 0.000 0.434 76 L N 3.591 124.721 121.223 -0.154 0.000 2.325 76 L HA 0.451 4.791 4.340 -0.000 0.000 0.281 76 L C -1.612 175.083 176.870 -0.292 0.000 1.004 76 L CA -0.562 54.227 54.840 -0.084 0.000 0.823 76 L CB 0.692 42.712 42.059 -0.065 0.000 1.236 76 L HN 0.686 nan 8.230 nan 0.000 0.415 77 Y N 4.800 125.110 120.300 0.016 0.000 2.341 77 Y HA 0.460 5.011 4.550 0.000 0.000 0.337 77 Y C -0.024 175.840 175.900 -0.061 0.000 1.014 77 Y CA -0.551 57.547 58.100 -0.004 0.000 1.111 77 Y CB 1.953 40.405 38.460 -0.013 0.000 1.194 77 Y HN 0.392 nan 8.280 nan 0.000 0.462 78 L N 4.837 126.119 121.223 0.098 0.000 2.294 78 L HA 0.498 4.838 4.340 -0.000 0.000 0.283 78 L C -1.012 175.785 176.870 -0.122 0.000 1.015 78 L CA -0.969 53.824 54.840 -0.078 0.000 0.831 78 L CB 1.103 43.139 42.059 -0.038 0.000 1.217 78 L HN 0.330 nan 8.230 nan 0.000 0.420 79 V N 3.646 123.399 119.914 -0.269 0.000 2.364 79 V HA 0.362 4.482 4.120 -0.000 0.000 0.272 79 V C -0.121 175.799 176.094 -0.291 0.000 1.036 79 V CA -0.242 61.930 62.300 -0.214 0.000 0.880 79 V CB 0.563 32.256 31.823 -0.217 0.000 0.991 79 V HN 0.356 nan 8.190 nan 0.000 0.460 80 F N 2.355 122.287 119.950 -0.029 0.000 2.470 80 F HA 0.457 4.984 4.527 -0.000 0.000 0.329 80 F C 0.878 176.687 175.800 0.014 0.000 1.072 80 F CA -1.050 56.944 58.000 -0.011 0.000 0.989 80 F CB 1.058 40.053 39.000 -0.008 0.000 1.193 80 F HN 0.643 nan 8.300 nan 0.000 0.481 81 E N 1.544 121.860 120.200 0.193 0.000 2.437 81 E HA 0.012 4.362 4.350 -0.000 0.000 0.263 81 E C -1.195 175.500 176.600 0.159 0.000 1.030 81 E CA -0.305 56.178 56.400 0.139 0.000 0.934 81 E CB 0.644 30.390 29.700 0.076 0.000 0.943 81 E HN 0.558 nan 8.360 nan 0.000 0.444 82 F N 2.802 122.738 119.950 -0.025 0.000 2.396 82 F HA 0.402 4.928 4.527 -0.000 0.000 0.343 82 F C -0.777 174.920 175.800 -0.172 0.000 1.104 82 F CA -0.590 57.356 58.000 -0.090 0.000 1.161 82 F CB 0.628 39.555 39.000 -0.121 0.000 1.146 82 F HN 0.373 nan 8.300 nan 0.000 0.522 83 L N 5.951 126.551 121.223 -1.039 0.000 2.401 83 L HA 0.293 4.633 4.340 -0.000 0.000 0.266 83 L C 0.729 176.977 176.870 -1.038 0.000 0.991 83 L CA -0.805 53.557 54.840 -0.796 0.000 0.818 83 L CB 2.016 43.830 42.059 -0.407 0.000 1.321 83 L HN 0.666 nan 8.230 nan 0.000 0.413 84 H N 1.043 119.830 119.070 -0.472 0.000 2.395 84 H HA -0.018 4.538 4.556 -0.000 0.000 0.299 84 H C -0.003 175.201 175.328 -0.206 0.000 1.070 84 H CA 1.089 56.969 56.048 -0.279 0.000 1.356 84 H CB 0.516 30.223 29.762 -0.091 0.000 1.401 84 H HN 0.641 nan 8.280 nan 0.000 0.524 85 Q N 0.871 120.608 119.800 -0.104 0.000 2.832 85 Q HA 0.248 4.588 4.340 -0.000 0.000 0.329 85 Q C -1.680 174.256 176.000 -0.107 0.000 0.816 85 Q CA -1.005 54.740 55.803 -0.095 0.000 0.804 85 Q CB 1.388 30.115 28.738 -0.019 0.000 1.376 85 Q HN 0.113 nan 8.270 nan 0.000 0.503 86 D N -0.251 120.115 120.400 -0.056 0.000 2.277 86 D HA 0.286 4.926 4.640 -0.000 0.000 0.250 86 D C 0.494 176.818 176.300 0.040 0.000 1.032 86 D CA -0.831 53.144 54.000 -0.042 0.000 0.947 86 D CB 1.229 42.001 40.800 -0.047 0.000 1.159 86 D HN 0.473 nan 8.370 nan 0.000 0.460 87 L N 0.639 121.888 121.223 0.044 0.000 2.156 87 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 87 L C 1.932 178.906 176.870 0.172 0.000 1.095 87 L CA 1.710 56.648 54.840 0.165 0.000 0.770 87 L CB -0.848 41.267 42.059 0.092 0.000 0.914 87 L HN 0.560 nan 8.230 nan 0.000 0.439 88 K N 0.441 120.895 120.400 0.090 0.000 1.991 88 K HA -0.255 4.065 4.320 -0.000 0.000 0.212 88 K C 2.267 178.925 176.600 0.097 0.000 1.049 88 K CA 2.108 58.444 56.287 0.081 0.000 0.932 88 K CB -0.391 32.132 32.500 0.039 0.000 0.717 88 K HN 0.234 nan 8.250 nan 0.000 0.441 89 K N -1.078 119.380 120.400 0.097 0.000 2.152 89 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 89 K C 1.957 178.671 176.600 0.189 0.000 1.048 89 K CA 1.407 57.760 56.287 0.109 0.000 0.933 89 K CB -0.305 32.244 32.500 0.082 0.000 0.721 89 K HN 0.215 nan 8.250 nan 0.000 0.447 90 F N 0.647 120.624 119.950 0.045 0.000 2.293 90 F HA 0.032 4.559 4.527 -0.000 0.000 0.297 90 F C 1.695 177.538 175.800 0.072 0.000 1.089 90 F CA 1.140 59.180 58.000 0.066 0.000 1.377 90 F CB -0.130 38.924 39.000 0.090 0.000 1.051 90 F HN -0.041 nan 8.300 nan 0.000 0.511 91 M N -0.095 119.527 119.600 0.037 0.000 2.175 91 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 91 M C 1.425 177.692 176.300 -0.054 0.000 1.063 91 M CA 1.607 56.854 55.300 -0.088 0.000 1.119 91 M CB -0.336 32.270 32.600 0.010 0.000 1.377 91 M HN -0.041 nan 8.290 nan 0.000 0.415 92 D N 0.228 120.636 120.400 0.013 0.000 2.194 92 D HA 0.014 4.653 4.640 -0.000 0.000 0.204 92 D C 1.692 178.002 176.300 0.016 0.000 0.964 92 D CA 1.065 55.077 54.000 0.021 0.000 0.846 92 D CB -0.086 40.739 40.800 0.042 0.000 0.962 92 D HN 0.280 nan 8.370 nan 0.000 0.490 93 A N -0.315 122.526 122.820 0.036 0.000 2.235 93 A HA 0.084 4.404 4.320 -0.000 0.000 0.208 93 A C 1.836 179.426 177.584 0.010 0.000 1.172 93 A CA 0.759 52.830 52.037 0.057 0.000 0.786 93 A CB 0.062 19.143 19.000 0.135 0.000 0.804 93 A HN 0.098 nan 8.150 nan 0.000 0.479 94 S N -1.734 113.918 115.700 -0.081 0.000 2.893 94 S HA 0.550 5.020 4.470 -0.000 0.000 0.258 94 S C 0.621 175.143 174.600 -0.131 0.000 1.034 94 S CA 0.407 58.509 58.200 -0.164 0.000 1.167 94 S CB -0.325 62.593 63.200 -0.471 0.000 1.137 94 S HN 0.727 nan 8.310 nan 0.000 0.650 95 A N 0.919 123.692 122.820 -0.079 0.000 2.296 95 A HA 0.680 5.000 4.320 -0.000 0.000 0.264 95 A C 1.281 178.839 177.584 -0.043 0.000 1.097 95 A CA 0.205 52.208 52.037 -0.058 0.000 0.811 95 A CB -0.117 18.862 19.000 -0.035 0.000 1.072 95 A HN 1.545 nan 8.150 nan 0.000 0.495 96 L N -1.913 119.287 121.223 -0.038 0.000 3.898 96 L HA -0.313 4.027 4.340 -0.000 0.000 0.382 96 L C 1.070 177.919 176.870 -0.034 0.000 0.711 96 L CA 3.000 57.821 54.840 -0.031 0.000 2.828 96 L CB -2.399 39.646 42.059 -0.023 0.000 0.852 96 L HN 0.805 nan 8.230 nan 0.000 0.694 97 T N -1.797 112.732 114.554 -0.042 0.000 3.071 97 T HA 0.610 4.960 4.350 -0.000 0.000 0.239 97 T C 1.280 175.950 174.700 -0.050 0.000 0.997 97 T CA 0.893 62.967 62.100 -0.043 0.000 1.134 97 T CB 0.235 69.078 68.868 -0.043 0.000 0.928 97 T HN 2.017 nan 8.240 nan 0.000 0.453 98 G N 1.492 110.250 108.800 -0.070 0.000 2.788 98 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.686 98 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.686 98 G C -0.650 174.192 174.900 -0.096 0.000 1.147 98 G CA -0.968 44.084 45.100 -0.080 0.000 0.755 98 G HN 0.584 nan 8.290 nan 0.000 0.634 99 I N 3.381 123.874 120.570 -0.129 0.000 2.587 99 I HA 0.147 4.317 4.170 -0.000 0.000 0.284 99 I C -1.408 174.683 176.117 -0.042 0.000 1.134 99 I CA -1.321 59.907 61.300 -0.121 0.000 1.410 99 I CB 0.715 38.633 38.000 -0.135 0.000 1.392 99 I HN 0.236 nan 8.210 nan 0.000 0.545 100 P HA -0.095 nan 4.420 nan 0.000 0.260 100 P C 1.044 178.344 177.300 0.000 0.000 1.172 100 P CA -0.045 63.050 63.100 -0.008 0.000 0.760 100 P CB 0.435 32.133 31.700 -0.003 0.000 0.773 101 L N 5.963 127.198 121.223 0.020 0.000 2.058 101 L HA -0.195 4.145 4.340 -0.000 0.000 0.226 101 L C -0.611 176.282 176.870 0.038 0.000 1.089 101 L CA 2.921 57.794 54.840 0.056 0.000 0.799 101 L CB -2.304 39.787 42.059 0.054 0.000 0.900 101 L HN 0.454 nan 8.230 nan 0.000 0.442 102 P HA -0.041 nan 4.420 nan 0.000 0.245 102 P C 1.746 179.010 177.300 -0.060 0.000 1.206 102 P CA 0.262 63.340 63.100 -0.037 0.000 0.781 102 P CB 0.051 31.721 31.700 -0.050 0.000 0.994 103 L N -0.147 121.022 121.223 -0.090 0.000 2.093 103 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 103 L C 2.148 178.820 176.870 -0.331 0.000 1.085 103 L CA 1.594 56.289 54.840 -0.242 0.000 0.755 103 L CB -1.131 40.791 42.059 -0.227 0.000 0.904 103 L HN -0.156 nan 8.230 nan 0.000 0.435 104 I N -0.398 120.112 120.570 -0.099 0.000 2.226 104 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 104 I C 2.466 178.682 176.117 0.164 0.000 1.100 104 I CA 1.621 62.962 61.300 0.069 0.000 1.374 104 I CB -0.384 37.728 38.000 0.187 0.000 1.057 104 I HN 0.328 nan 8.210 nan 0.000 0.413 105 K N 0.386 120.875 120.400 0.148 0.000 2.228 105 K HA -0.135 4.185 4.320 -0.000 0.000 0.202 105 K C 2.248 179.005 176.600 0.261 0.000 1.051 105 K CA 1.380 57.804 56.287 0.230 0.000 0.960 105 K CB 0.041 32.531 32.500 -0.018 0.000 0.743 105 K HN 0.119 nan 8.250 nan 0.000 0.458 106 S N -0.424 115.365 115.700 0.149 0.000 2.377 106 S HA -0.096 4.374 4.470 -0.000 0.000 0.223 106 S C 1.742 176.551 174.600 0.349 0.000 1.030 106 S CA 0.430 58.754 58.200 0.206 0.000 0.970 106 S CB -0.348 62.917 63.200 0.108 0.000 0.830 106 S HN 0.380 nan 8.310 nan 0.000 0.473 107 Y N 1.583 121.960 120.300 0.129 0.000 2.081 107 Y HA -0.073 4.477 4.550 0.000 0.000 0.280 107 Y C 2.397 178.335 175.900 0.063 0.000 1.163 107 Y CA 0.877 59.032 58.100 0.093 0.000 1.135 107 Y CB -1.431 37.094 38.460 0.109 0.000 0.970 107 Y HN 0.329 nan 8.280 nan 0.000 0.498 108 L N -0.710 120.668 121.223 0.258 0.000 2.083 108 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 108 L C 2.214 179.114 176.870 0.049 0.000 1.083 108 L CA 1.503 56.413 54.840 0.117 0.000 0.752 108 L CB -1.018 41.063 42.059 0.036 0.000 0.899 108 L HN 0.141 nan 8.230 nan 0.000 0.433 109 F N 0.016 119.901 119.950 -0.108 0.000 2.098 109 F HA -0.159 4.368 4.527 0.000 0.000 0.294 109 F C 2.492 178.141 175.800 -0.251 0.000 1.107 109 F CA 1.779 59.484 58.000 -0.492 0.000 1.234 109 F CB -0.469 38.219 39.000 -0.520 0.000 1.002 109 F HN 0.139 nan 8.300 nan 0.000 0.472 110 Q N 0.273 120.002 119.800 -0.118 0.000 2.135 110 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 110 Q C 2.307 178.205 176.000 -0.170 0.000 0.981 110 Q CA 2.132 57.846 55.803 -0.148 0.000 0.856 110 Q CB -0.308 28.440 28.738 0.017 0.000 0.902 110 Q HN 0.494 nan 8.270 nan 0.000 0.425 111 L N -0.193 120.953 121.223 -0.128 0.000 2.044 111 L HA -0.178 4.162 4.340 -0.000 0.000 0.205 111 L C 2.239 179.001 176.870 -0.178 0.000 1.075 111 L CA 0.761 55.522 54.840 -0.132 0.000 0.747 111 L CB -0.293 41.710 42.059 -0.093 0.000 0.903 111 L HN 0.231 nan 8.230 nan 0.000 0.435 112 L N -0.710 120.388 121.223 -0.208 0.000 2.131 112 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 112 L C 2.709 179.418 176.870 -0.267 0.000 1.092 112 L CA 1.186 55.897 54.840 -0.215 0.000 0.759 112 L CB -0.380 41.551 42.059 -0.213 0.000 0.903 112 L HN 0.343 nan 8.230 nan 0.000 0.435 113 Q N -0.591 118.995 119.800 -0.357 0.000 2.020 113 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 113 Q C 2.306 178.144 176.000 -0.271 0.000 0.982 113 Q CA 1.596 57.222 55.803 -0.295 0.000 0.838 113 Q CB -0.459 28.093 28.738 -0.309 0.000 0.899 113 Q HN 0.608 nan 8.270 nan 0.000 0.423 114 G N 1.057 109.682 108.800 -0.291 0.000 2.422 114 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 114 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 114 G C 1.370 176.144 174.900 -0.210 0.000 1.146 114 G CA 0.210 45.068 45.100 -0.404 0.000 0.769 114 G HN 0.200 nan 8.290 nan 0.000 0.547 115 L N 0.779 121.879 121.223 -0.206 0.000 2.079 115 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 115 L C 3.060 179.713 176.870 -0.361 0.000 1.081 115 L CA 2.016 56.681 54.840 -0.291 0.000 0.752 115 L CB -0.714 41.164 42.059 -0.302 0.000 0.896 115 L HN 0.351 nan 8.230 nan 0.000 0.433 116 A N -1.434 121.260 122.820 -0.210 0.000 1.970 116 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 116 A C 2.039 179.640 177.584 0.028 0.000 1.170 116 A CA 0.824 52.803 52.037 -0.095 0.000 0.645 116 A CB -0.631 18.331 19.000 -0.062 0.000 0.816 116 A HN 0.439 nan 8.150 nan 0.000 0.447 117 F N -0.431 119.413 119.950 -0.178 0.000 2.367 117 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 117 F C 2.209 178.037 175.800 0.047 0.000 1.094 117 F CA 1.089 59.035 58.000 -0.090 0.000 1.409 117 F CB -0.161 38.585 39.000 -0.424 0.000 1.064 117 F HN 0.276 nan 8.300 nan 0.000 0.528 118 C N -0.236 119.175 119.300 0.185 0.000 2.466 118 C HA -0.147 4.313 4.460 -0.000 0.000 0.278 118 C C 2.699 177.909 174.990 0.366 0.000 1.288 118 C CA 1.298 60.477 59.018 0.267 0.000 1.722 118 C CB -1.434 26.491 27.740 0.309 0.000 2.017 118 C HN 0.510 nan 8.230 nan 0.000 0.488 119 H N 0.373 119.562 119.070 0.198 0.000 2.428 119 H HA -0.100 4.455 4.556 -0.000 0.000 0.296 119 H C 2.398 177.838 175.328 0.187 0.000 1.062 119 H CA 1.437 57.655 56.048 0.283 0.000 1.350 119 H CB 0.028 29.914 29.762 0.207 0.000 1.403 119 H HN 0.570 nan 8.280 nan 0.000 0.533 120 S N 0.247 116.061 115.700 0.191 0.000 2.522 120 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 120 S C 0.695 175.174 174.600 -0.202 0.000 0.986 120 S CA 0.555 58.750 58.200 -0.008 0.000 0.929 120 S CB -0.234 62.929 63.200 -0.061 0.000 0.769 120 S HN 0.436 nan 8.310 nan 0.000 0.529 121 H N 2.316 121.267 119.070 -0.199 0.000 2.591 121 H HA 0.415 4.971 4.556 -0.000 0.000 0.302 121 H C 0.224 175.406 175.328 -0.243 0.000 1.163 121 H CA -0.325 55.586 56.048 -0.228 0.000 1.049 121 H CB -0.353 29.258 29.762 -0.251 0.000 1.543 121 H HN 0.484 nan 8.280 nan 0.000 0.523 122 R N -1.186 119.080 120.500 -0.391 0.000 3.034 122 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 122 R C -1.489 174.508 176.300 -0.505 0.000 0.861 122 R CA 0.406 55.843 56.100 -1.105 0.000 0.588 122 R CB -2.875 26.881 30.300 -0.907 0.000 1.035 122 R HN 0.128 nan 8.270 nan 0.000 0.488 123 V N 1.991 121.989 119.914 0.140 0.000 2.525 123 V HA 0.357 4.477 4.120 -0.000 0.000 0.299 123 V C 0.288 176.722 176.094 0.566 0.000 1.034 123 V CA -0.871 61.649 62.300 0.366 0.000 0.863 123 V CB 1.872 33.863 31.823 0.281 0.000 0.999 123 V HN 0.367 nan 8.190 nan 0.000 0.423 124 L N 4.378 125.856 121.223 0.425 0.000 2.290 124 L HA 0.411 4.751 4.340 -0.000 0.000 0.284 124 L C 1.560 178.493 176.870 0.105 0.000 1.078 124 L CA -0.492 54.440 54.840 0.154 0.000 0.815 124 L CB 0.835 42.842 42.059 -0.088 0.000 1.162 124 L HN 0.770 nan 8.230 nan 0.000 0.435 125 H N 4.730 123.814 119.070 0.023 0.000 2.299 125 H HA -0.046 4.510 4.556 -0.000 0.000 0.302 125 H C 1.217 176.433 175.328 -0.187 0.000 1.078 125 H CA 1.805 57.751 56.048 -0.171 0.000 1.323 125 H CB 0.497 30.101 29.762 -0.263 0.000 1.381 125 H HN 0.645 nan 8.280 nan 0.000 0.498 126 R N -0.668 119.870 120.500 0.064 0.000 3.653 126 R HA -0.167 4.173 4.340 -0.000 0.000 0.485 126 R C -0.647 175.671 176.300 0.030 0.000 0.840 126 R CA 1.219 57.276 56.100 -0.073 0.000 1.409 126 R CB -1.415 28.697 30.300 -0.314 0.000 2.089 126 R HN 0.381 nan 8.270 nan 0.000 0.482 127 D N 0.394 120.925 120.400 0.218 0.000 2.997 127 D HA 0.264 4.904 4.640 -0.000 0.000 0.362 127 D C -0.634 175.706 176.300 0.066 0.000 1.298 127 D CA -0.167 53.912 54.000 0.131 0.000 0.756 127 D CB 0.331 41.169 40.800 0.064 0.000 1.216 127 D HN 0.097 nan 8.370 nan 0.000 0.496 128 L N 1.943 123.116 121.223 -0.083 0.000 2.410 128 L HA 0.317 4.657 4.340 -0.000 0.000 0.273 128 L C 0.595 177.275 176.870 -0.316 0.000 1.144 128 L CA 0.370 55.015 54.840 -0.325 0.000 0.863 128 L CB 0.358 42.242 42.059 -0.293 0.000 1.140 128 L HN 0.122 nan 8.230 nan 0.000 0.463 129 K N 2.335 122.500 120.400 -0.392 0.000 2.579 129 K HA 0.422 4.742 4.320 -0.000 0.000 0.284 129 K C -2.867 173.523 176.600 -0.350 0.000 0.990 129 K CA -1.619 54.307 56.287 -0.602 0.000 0.880 129 K CB 1.535 33.650 32.500 -0.641 0.000 1.488 129 K HN -0.081 nan 8.250 nan 0.000 0.425 130 P HA -0.189 nan 4.420 nan 0.000 0.216 130 P C 0.942 178.188 177.300 -0.091 0.000 1.153 130 P CA 1.528 64.561 63.100 -0.111 0.000 0.858 130 P CB 0.148 31.846 31.700 -0.004 0.000 0.789 131 Q N -0.895 118.850 119.800 -0.092 0.000 2.197 131 Q HA -0.170 4.170 4.340 -0.000 0.000 0.207 131 Q C 1.219 177.162 176.000 -0.095 0.000 0.984 131 Q CA 1.271 57.028 55.803 -0.077 0.000 0.869 131 Q CB -0.657 28.037 28.738 -0.074 0.000 0.906 131 Q HN 0.315 nan 8.270 nan 0.000 0.426 132 N N -0.254 118.373 118.700 -0.123 0.000 2.383 132 N HA 0.099 4.839 4.740 -0.000 0.000 0.192 132 N C -0.652 174.777 175.510 -0.135 0.000 1.141 132 N CA 0.412 53.393 53.050 -0.116 0.000 0.851 132 N CB 0.448 38.870 38.487 -0.108 0.000 0.976 132 N HN 0.198 nan 8.380 nan 0.000 0.465 133 L N 1.175 122.315 121.223 -0.139 0.000 2.305 133 L HA 0.486 4.826 4.340 -0.000 0.000 0.284 133 L C -0.364 176.420 176.870 -0.144 0.000 1.013 133 L CA -0.515 54.236 54.840 -0.148 0.000 0.819 133 L CB 1.802 43.769 42.059 -0.153 0.000 1.227 133 L HN -0.247 nan 8.230 nan 0.000 0.417 134 L N 5.114 126.240 121.223 -0.162 0.000 2.334 134 L HA 0.685 5.025 4.340 -0.000 0.000 0.276 134 L C -0.400 176.338 176.870 -0.220 0.000 1.014 134 L CA -0.785 53.946 54.840 -0.182 0.000 0.815 134 L CB 2.072 44.020 42.059 -0.185 0.000 1.268 134 L HN 0.568 nan 8.230 nan 0.000 0.428 135 I N -0.248 120.189 120.570 -0.222 0.000 2.769 135 I HA 0.597 4.767 4.170 -0.000 0.000 0.298 135 I C -0.912 175.118 176.117 -0.144 0.000 1.128 135 I CA -0.695 60.462 61.300 -0.238 0.000 1.031 135 I CB 2.157 39.956 38.000 -0.335 0.000 1.235 135 I HN 0.566 nan 8.210 nan 0.000 0.423 136 N N 1.754 120.412 118.700 -0.070 0.000 2.525 136 N HA 0.319 5.059 4.740 -0.000 0.000 0.288 136 N C 0.611 176.135 175.510 0.023 0.000 1.242 136 N CA -0.145 52.964 53.050 0.098 0.000 0.905 136 N CB 0.973 39.530 38.487 0.116 0.000 1.258 136 N HN 0.798 nan 8.380 nan 0.000 0.551 137 T N -3.334 111.217 114.554 -0.004 0.000 3.072 137 T HA 0.033 4.383 4.350 -0.000 0.000 0.266 137 T C 0.566 175.231 174.700 -0.058 0.000 1.127 137 T CA 0.878 62.892 62.100 -0.145 0.000 1.107 137 T CB -0.360 68.327 68.868 -0.301 0.000 0.910 137 T HN 0.643 nan 8.240 nan 0.000 0.513 138 E N 0.761 120.961 120.200 -0.001 0.000 2.479 138 E HA 0.401 4.751 4.350 -0.000 0.000 0.193 138 E C 1.492 178.113 176.600 0.035 0.000 1.049 138 E CA 0.168 56.576 56.400 0.013 0.000 0.870 138 E CB -0.008 29.706 29.700 0.024 0.000 0.944 138 E HN 0.573 nan 8.360 nan 0.000 0.492 139 G N 1.001 109.831 108.800 0.051 0.000 2.159 139 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.256 139 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.256 139 G C 0.439 175.439 174.900 0.168 0.000 0.977 139 G CA -0.037 45.148 45.100 0.142 0.000 0.652 139 G HN 0.497 nan 8.290 nan 0.000 0.531 140 A N -0.365 122.490 122.820 0.057 0.000 2.498 140 A HA 0.666 4.986 4.320 -0.000 0.000 0.239 140 A C 0.348 177.860 177.584 -0.121 0.000 1.068 140 A CA 0.798 52.834 52.037 -0.003 0.000 0.766 140 A CB 0.534 19.519 19.000 -0.026 0.000 1.003 140 A HN 1.495 nan 8.150 nan 0.000 0.497 141 I N 0.804 121.260 120.570 -0.190 0.000 2.689 141 I HA 0.625 4.795 4.170 -0.000 0.000 0.299 141 I C -0.861 175.149 176.117 -0.178 0.000 1.059 141 I CA -0.724 60.386 61.300 -0.318 0.000 1.055 141 I CB 1.796 39.430 38.000 -0.610 0.000 1.243 141 I HN 0.749 nan 8.210 nan 0.000 0.425 142 K N 7.195 127.503 120.400 -0.155 0.000 2.527 142 K HA 0.473 4.793 4.320 -0.000 0.000 0.260 142 K C -1.620 174.944 176.600 -0.059 0.000 0.937 142 K CA -0.847 55.393 56.287 -0.078 0.000 0.826 142 K CB 2.385 34.855 32.500 -0.050 0.000 1.359 142 K HN 0.488 nan 8.250 nan 0.000 0.434 143 L N 2.332 123.560 121.223 0.007 0.000 2.361 143 L HA 0.428 4.768 4.340 -0.000 0.000 0.278 143 L C 0.152 177.161 176.870 0.232 0.000 1.113 143 L CA -0.243 54.615 54.840 0.030 0.000 0.849 143 L CB 0.786 42.897 42.059 0.086 0.000 1.155 143 L HN 0.762 nan 8.230 nan 0.000 0.452 144 A N 2.522 125.429 122.820 0.144 0.000 2.387 144 A HA 0.599 4.919 4.320 -0.000 0.000 0.303 144 A C -0.511 177.214 177.584 0.235 0.000 1.145 144 A CA -0.434 51.720 52.037 0.194 0.000 0.801 144 A CB 1.218 20.202 19.000 -0.026 0.000 1.342 144 A HN 0.733 nan 8.150 nan 0.000 0.440 145 D N -1.454 119.077 120.400 0.219 0.000 4.044 145 D HA -0.145 4.495 4.640 -0.000 0.000 0.242 145 D C -0.937 175.424 176.300 0.101 0.000 1.076 145 D CA 0.688 54.770 54.000 0.137 0.000 1.171 145 D CB -1.053 39.762 40.800 0.026 0.000 0.866 145 D HN 0.404 nan 8.370 nan 0.000 0.413 146 F N 0.655 120.562 119.950 -0.071 0.000 2.668 146 F HA 0.366 4.893 4.527 -0.000 0.000 0.301 146 F C 2.217 177.941 175.800 -0.126 0.000 1.106 146 F CA 0.162 58.048 58.000 -0.190 0.000 1.289 146 F CB 0.628 39.575 39.000 -0.088 0.000 1.006 146 F HN 0.379 nan 8.300 nan 0.000 0.535 147 G N 0.202 109.046 108.800 0.073 0.000 2.485 147 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.221 147 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.221 147 G C 1.498 176.416 174.900 0.029 0.000 1.115 147 G CA 0.824 45.964 45.100 0.066 0.000 0.751 147 G HN 0.409 nan 8.290 nan 0.000 0.567 148 L N 0.196 121.386 121.223 -0.055 0.000 2.616 148 L HA 0.373 4.713 4.340 -0.000 0.000 0.229 148 L C 1.696 178.489 176.870 -0.128 0.000 1.110 148 L CA -0.340 54.460 54.840 -0.067 0.000 0.884 148 L CB 0.018 42.023 42.059 -0.091 0.000 1.115 148 L HN 0.185 nan 8.230 nan 0.000 0.481 149 A N 1.435 124.157 122.820 -0.163 0.000 2.531 149 A HA 0.285 4.605 4.320 -0.000 0.000 0.236 149 A C 0.101 177.688 177.584 0.006 0.000 1.062 149 A CA 0.424 52.401 52.037 -0.101 0.000 0.760 149 A CB 0.113 19.139 19.000 0.043 0.000 0.995 149 A HN 0.227 nan 8.150 nan 0.000 0.501 150 R N 0.890 121.405 120.500 0.025 0.000 2.686 150 R HA 0.562 4.902 4.340 -0.000 0.000 0.283 150 R C -0.409 175.982 176.300 0.151 0.000 0.978 150 R CA -0.401 55.742 56.100 0.072 0.000 0.897 150 R CB 2.023 32.346 30.300 0.038 0.000 1.192 150 R HN 0.867 nan 8.270 nan 0.000 0.457 151 A N 2.969 125.865 122.820 0.126 0.000 2.454 151 A HA 0.242 4.562 4.320 -0.000 0.000 0.260 151 A C 0.292 177.971 177.584 0.159 0.000 1.106 151 A CA -0.153 51.941 52.037 0.095 0.000 0.780 151 A CB -0.535 18.481 19.000 0.026 0.000 1.044 151 A HN 0.663 nan 8.150 nan 0.000 0.498 152 F N 2.011 121.970 119.950 0.015 0.000 2.925 152 F HA 0.476 5.003 4.527 -0.000 0.000 0.302 152 F C 1.161 176.959 175.800 -0.003 0.000 1.189 152 F CA -0.675 57.330 58.000 0.007 0.000 1.346 152 F CB -0.476 38.522 39.000 -0.004 0.000 0.954 152 F HN 0.463 nan 8.300 nan 0.000 0.506 153 G N 0.707 109.457 108.800 -0.084 0.000 2.469 153 G HA2 -0.071 3.888 3.960 -0.000 0.000 0.220 153 G HA3 -0.071 3.888 3.960 -0.000 0.000 0.220 153 G C 0.481 175.385 174.900 0.007 0.000 1.136 153 G CA 1.017 46.072 45.100 -0.074 0.000 0.759 153 G HN 0.309 nan 8.290 nan 0.000 0.562 154 V N 0.970 120.914 119.914 0.050 0.000 2.667 154 V HA 0.372 4.492 4.120 -0.000 0.000 0.308 154 V C -2.031 174.124 176.094 0.101 0.000 1.048 154 V CA -1.787 60.546 62.300 0.055 0.000 0.928 154 V CB 2.144 33.997 31.823 0.050 0.000 1.004 154 V HN -0.036 nan 8.190 nan 0.000 0.444 155 P HA 0.072 nan 4.420 nan 0.000 0.269 155 P C -0.966 176.437 177.300 0.171 0.000 1.211 155 P CA 0.102 63.215 63.100 0.022 0.000 0.781 155 P CB 0.357 31.857 31.700 -0.335 0.000 0.877 156 V N 3.181 123.264 119.914 0.282 0.000 2.417 156 V HA 0.341 4.461 4.120 -0.000 0.000 0.291 156 V C 0.431 176.841 176.094 0.526 0.000 1.024 156 V CA -0.563 61.945 62.300 0.346 0.000 0.861 156 V CB 1.381 33.337 31.823 0.223 0.000 0.985 156 V HN 0.466 nan 8.190 nan 0.000 0.436 157 R N 2.046 122.804 120.500 0.430 0.000 2.459 157 R HA 0.562 4.902 4.340 -0.000 0.000 0.281 157 R C 0.286 176.739 176.300 0.256 0.000 1.050 157 R CA -0.495 55.731 56.100 0.209 0.000 1.055 157 R CB 0.536 30.882 30.300 0.078 0.000 1.045 157 R HN 0.789 nan 8.270 nan 0.000 0.495 158 T N -0.899 113.667 114.554 0.020 0.000 2.869 158 T HA 0.159 4.509 4.350 -0.000 0.000 0.295 158 T C -0.116 174.710 174.700 0.211 0.000 0.987 158 T CA -0.695 61.419 62.100 0.022 0.000 1.109 158 T CB 0.375 69.068 68.868 -0.291 0.000 0.932 158 T HN 0.268 nan 8.240 nan 0.000 0.518 159 Y N 3.383 123.734 120.300 0.086 0.000 2.783 159 Y HA 0.112 4.662 4.550 0.000 0.000 0.359 159 Y C 2.213 178.120 175.900 0.012 0.000 1.220 159 Y CA -0.836 57.298 58.100 0.057 0.000 1.649 159 Y CB -1.365 37.163 38.460 0.114 0.000 1.273 159 Y HN 0.919 nan 8.280 nan 0.000 0.506 160 T N -0.849 113.750 114.554 0.075 0.000 2.849 160 T HA -0.170 4.180 4.350 -0.000 0.000 0.270 160 T C 0.372 175.167 174.700 0.158 0.000 1.066 160 T CA 1.140 63.252 62.100 0.020 0.000 1.130 160 T CB -0.313 68.500 68.868 -0.091 0.000 0.864 160 T HN 0.412 nan 8.240 nan 0.000 0.481 161 H N 2.249 121.368 119.070 0.082 0.000 2.818 161 H HA 0.433 4.989 4.556 0.000 0.000 0.269 161 H C 0.203 175.634 175.328 0.173 0.000 1.277 161 H CA -1.253 54.847 56.048 0.088 0.000 1.290 161 H CB -0.192 29.601 29.762 0.053 0.000 1.479 161 H HN 0.328 nan 8.280 nan 0.000 0.507 162 E N 1.764 122.125 120.200 0.268 0.000 2.502 162 E HA -0.043 4.307 4.350 -0.000 0.000 0.261 162 E C 0.225 176.986 176.600 0.270 0.000 0.974 162 E CA 0.129 56.676 56.400 0.246 0.000 0.936 162 E CB 1.773 31.550 29.700 0.128 0.000 0.926 162 E HN 0.258 nan 8.360 nan 0.000 0.459 163 V N 4.693 124.820 119.914 0.354 0.000 2.802 163 V HA 0.064 4.184 4.120 -0.000 0.000 0.350 163 V C -0.428 175.757 176.094 0.151 0.000 1.233 163 V CA -0.077 62.378 62.300 0.257 0.000 1.337 163 V CB 0.275 32.298 31.823 0.335 0.000 1.497 163 V HN 0.412 nan 8.190 nan 0.000 0.616 164 V N -0.067 119.908 119.914 0.102 0.000 2.886 164 V HA 0.418 4.538 4.120 -0.000 0.000 0.368 164 V C 0.087 176.230 176.094 0.083 0.000 1.313 164 V CA -0.173 62.167 62.300 0.066 0.000 1.491 164 V CB -0.223 31.611 31.823 0.018 0.000 1.345 164 V HN 0.541 nan 8.190 nan 0.000 0.646 165 T N 1.009 115.608 114.554 0.074 0.000 0.541 165 T HA -0.156 4.194 4.350 -0.000 0.000 0.774 165 T C 0.164 174.936 174.700 0.119 0.000 0.992 165 T CA 1.063 63.218 62.100 0.092 0.000 4.077 165 T CB -0.099 68.862 68.868 0.155 0.000 2.303 165 T HN 0.439 nan 8.240 nan 0.000 0.398 166 L N 0.482 121.777 121.223 0.121 0.000 2.590 166 L HA 0.427 4.767 4.340 -0.000 0.000 0.181 166 L C 1.806 178.847 176.870 0.285 0.000 1.134 166 L CA 0.825 55.767 54.840 0.170 0.000 0.850 166 L CB -0.460 41.692 42.059 0.155 0.000 1.172 166 L HN 0.829 nan 8.230 nan 0.000 0.498 167 W N 0.031 121.316 121.300 -0.025 0.000 2.361 167 W HA -0.212 4.448 4.660 -0.000 0.000 0.270 167 W C 1.100 177.438 176.519 -0.302 0.000 1.210 167 W CA 0.953 58.153 57.345 -0.243 0.000 1.174 167 W CB -1.028 28.105 29.460 -0.546 0.000 1.131 167 W HN 0.297 nan 8.180 nan 0.000 0.575 168 Y N -1.731 118.801 120.300 0.387 0.000 2.719 168 Y HA 0.320 4.870 4.550 -0.000 0.000 0.251 168 Y C 1.036 177.140 175.900 0.339 0.000 1.159 168 Y CA -0.854 57.472 58.100 0.377 0.000 1.166 168 Y CB -0.253 38.369 38.460 0.270 0.000 1.219 168 Y HN -0.371 nan 8.280 nan 0.000 0.551 169 R N 1.599 122.284 120.500 0.308 0.000 2.404 169 R HA 0.705 5.045 4.340 -0.000 0.000 0.291 169 R C -0.006 176.179 176.300 -0.193 0.000 1.025 169 R CA -0.437 55.729 56.100 0.111 0.000 0.991 169 R CB 0.846 31.189 30.300 0.072 0.000 1.053 169 R HN 0.264 nan 8.270 nan 0.000 0.479 170 A N 5.559 128.161 122.820 -0.363 0.000 2.440 170 A HA 0.232 4.552 4.320 -0.000 0.000 0.251 170 A C -1.592 175.654 177.584 -0.565 0.000 1.089 170 A CA -1.376 50.168 52.037 -0.822 0.000 0.779 170 A CB 0.269 19.005 19.000 -0.441 0.000 1.022 170 A HN 0.659 nan 8.150 nan 0.000 0.492 171 P HA -0.278 nan 4.420 nan 0.000 0.216 171 P C 1.156 178.534 177.300 0.129 0.000 1.157 171 P CA 1.847 64.844 63.100 -0.170 0.000 0.880 171 P CB -0.012 31.709 31.700 0.035 0.000 0.791 172 E N 0.600 120.894 120.200 0.158 0.000 2.267 172 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 172 E C 1.992 178.634 176.600 0.070 0.000 0.998 172 E CA 1.199 57.770 56.400 0.284 0.000 0.830 172 E CB -1.060 28.784 29.700 0.241 0.000 0.751 172 E HN 0.353 nan 8.360 nan 0.000 0.491 173 I N 0.394 120.933 120.570 -0.053 0.000 2.494 173 I HA -0.108 4.062 4.170 -0.000 0.000 0.250 173 I C 2.616 178.699 176.117 -0.057 0.000 1.112 173 I CA 0.326 61.558 61.300 -0.115 0.000 1.438 173 I CB -0.232 37.672 38.000 -0.160 0.000 1.111 173 I HN -0.027 nan 8.210 nan 0.000 0.431 174 L N 0.700 121.896 121.223 -0.046 0.000 2.191 174 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 174 L C 1.977 178.865 176.870 0.031 0.000 1.103 174 L CA 1.202 56.024 54.840 -0.029 0.000 0.769 174 L CB -0.178 41.832 42.059 -0.083 0.000 0.908 174 L HN 0.298 nan 8.230 nan 0.000 0.438 175 L N -0.617 120.658 121.223 0.087 0.000 2.653 175 L HA 0.244 4.584 4.340 -0.000 0.000 0.231 175 L C 1.048 177.970 176.870 0.087 0.000 1.153 175 L CA 0.237 55.160 54.840 0.139 0.000 0.933 175 L CB -0.088 42.089 42.059 0.198 0.000 1.175 175 L HN 0.391 nan 8.230 nan 0.000 0.473 176 G N 0.002 108.824 108.800 0.037 0.000 2.171 176 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.238 176 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.238 176 G C 0.258 175.145 174.900 -0.022 0.000 1.039 176 G CA 0.014 45.116 45.100 0.003 0.000 0.759 176 G HN 0.350 nan 8.290 nan 0.000 0.501 177 C N -0.411 118.875 119.300 -0.024 0.000 2.703 177 C HA 0.450 4.910 4.460 -0.000 0.000 0.411 177 C C 2.244 177.157 174.990 -0.128 0.000 1.290 177 C CA 1.002 59.998 59.018 -0.036 0.000 2.054 177 C CB 0.712 28.459 27.740 0.012 0.000 2.732 177 C HN 0.686 nan 8.230 nan 0.000 0.650 178 K N 1.373 121.684 120.400 -0.149 0.000 2.305 178 K HA 0.113 4.433 4.320 -0.000 0.000 0.199 178 K C -0.601 175.588 176.600 -0.686 0.000 1.047 178 K CA 1.100 57.150 56.287 -0.394 0.000 0.976 178 K CB 0.096 32.351 32.500 -0.408 0.000 0.765 178 K HN 0.754 nan 8.250 nan 0.000 0.474 179 Y N -1.497 118.780 120.300 -0.039 0.000 2.576 179 Y HA 0.308 4.858 4.550 0.001 0.000 0.346 179 Y C -0.531 175.318 175.900 -0.086 0.000 1.018 179 Y CA -1.359 56.733 58.100 -0.014 0.000 1.050 179 Y CB 0.899 39.382 38.460 0.038 0.000 1.280 179 Y HN -0.193 nan 8.280 nan 0.000 0.474 180 Y N 0.523 120.905 120.300 0.136 0.000 2.340 180 Y HA 0.585 5.135 4.550 -0.000 0.000 0.327 180 Y C 0.439 176.319 175.900 -0.033 0.000 1.321 180 Y CA 0.057 58.167 58.100 0.018 0.000 1.433 180 Y CB 1.459 39.900 38.460 -0.032 0.000 1.373 180 Y HN 0.604 nan 8.280 nan 0.000 0.538 181 S N -2.598 113.150 115.700 0.081 0.000 2.596 181 S HA 0.187 4.657 4.470 -0.000 0.000 0.270 181 S C 0.337 174.806 174.600 -0.218 0.000 1.155 181 S CA -0.359 57.781 58.200 -0.101 0.000 0.827 181 S CB 1.017 64.197 63.200 -0.035 0.000 1.130 181 S HN 0.714 nan 8.310 nan 0.000 0.467 182 T N -1.175 113.134 114.554 -0.409 0.000 2.849 182 T HA -0.099 4.251 4.350 -0.000 0.000 0.270 182 T C 2.021 176.659 174.700 -0.104 0.000 1.066 182 T CA 1.358 63.156 62.100 -0.504 0.000 1.130 182 T CB -1.012 67.457 68.868 -0.665 0.000 0.864 182 T HN 1.080 nan 8.240 nan 0.000 0.481 183 A N 1.982 124.782 122.820 -0.034 0.000 1.997 183 A HA -0.067 4.253 4.320 -0.000 0.000 0.221 183 A C 2.737 180.405 177.584 0.140 0.000 1.172 183 A CA 2.224 54.304 52.037 0.071 0.000 0.645 183 A CB -1.314 17.715 19.000 0.049 0.000 0.813 183 A HN 0.964 nan 8.150 nan 0.000 0.454 184 V N -2.128 117.857 119.914 0.119 0.000 2.626 184 V HA -0.182 3.938 4.120 -0.000 0.000 0.252 184 V C 1.636 177.867 176.094 0.229 0.000 1.067 184 V CA 2.438 64.847 62.300 0.182 0.000 1.081 184 V CB -0.744 31.196 31.823 0.195 0.000 0.686 184 V HN 0.415 nan 8.190 nan 0.000 0.468 185 D N 0.633 121.155 120.400 0.204 0.000 2.183 185 D HA -0.012 4.628 4.640 -0.000 0.000 0.203 185 D C 2.220 178.640 176.300 0.201 0.000 0.969 185 D CA 1.355 55.479 54.000 0.206 0.000 0.842 185 D CB -0.068 40.905 40.800 0.288 0.000 0.957 185 D HN 0.432 nan 8.370 nan 0.000 0.484 186 I N 0.320 121.027 120.570 0.229 0.000 2.315 186 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 186 I C 2.370 178.606 176.117 0.198 0.000 1.117 186 I CA 0.649 62.057 61.300 0.181 0.000 1.404 186 I CB -0.768 37.334 38.000 0.170 0.000 1.071 186 I HN 0.255 nan 8.210 nan 0.000 0.419 187 W N 2.412 123.771 121.300 0.098 0.000 2.332 187 W HA -0.255 4.405 4.660 0.000 0.000 0.321 187 W C 2.642 179.250 176.519 0.148 0.000 1.219 187 W CA 2.111 59.524 57.345 0.113 0.000 1.277 187 W CB -0.416 29.108 29.460 0.107 0.000 1.161 187 W HN 0.109 nan 8.180 nan 0.000 0.476 188 S N 1.259 117.225 115.700 0.443 0.000 2.365 188 S HA -0.260 4.210 4.470 -0.000 0.000 0.225 188 S C 1.710 176.419 174.600 0.182 0.000 1.039 188 S CA 1.729 60.140 58.200 0.352 0.000 1.033 188 S CB -0.996 62.348 63.200 0.240 0.000 0.887 188 S HN 0.219 nan 8.310 nan 0.000 0.447 189 L N 1.919 123.207 121.223 0.109 0.000 2.093 189 L HA 0.087 4.427 4.340 -0.000 0.000 0.208 189 L C 2.336 179.267 176.870 0.102 0.000 1.085 189 L CA 1.632 56.513 54.840 0.068 0.000 0.755 189 L CB -1.327 40.751 42.059 0.033 0.000 0.904 189 L HN 0.342 nan 8.230 nan 0.000 0.435 190 G N -1.682 107.151 108.800 0.055 0.000 2.432 190 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 190 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 190 G C 1.612 176.483 174.900 -0.048 0.000 1.135 190 G CA 0.979 46.098 45.100 0.033 0.000 0.767 190 G HN 0.502 nan 8.290 nan 0.000 0.550 191 C N 0.437 119.684 119.300 -0.088 0.000 2.435 191 C HA 0.129 4.589 4.460 -0.000 0.000 0.279 191 C C 2.757 177.793 174.990 0.077 0.000 1.321 191 C CA 0.102 59.072 59.018 -0.080 0.000 1.752 191 C CB -0.692 27.099 27.740 0.085 0.000 1.959 191 C HN 0.428 nan 8.230 nan 0.000 0.500 192 I N -0.081 120.595 120.570 0.177 0.000 2.333 192 I HA -0.111 4.059 4.170 -0.000 0.000 0.246 192 I C 2.465 178.705 176.117 0.204 0.000 1.106 192 I CA 1.412 62.826 61.300 0.189 0.000 1.411 192 I CB -0.969 37.099 38.000 0.113 0.000 1.082 192 I HN 0.243 nan 8.210 nan 0.000 0.420 193 F N 2.861 122.817 119.950 0.011 0.000 2.065 193 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 193 F C 2.545 178.317 175.800 -0.047 0.000 1.112 193 F CA 1.556 59.554 58.000 -0.003 0.000 1.212 193 F CB -0.826 38.155 39.000 -0.033 0.000 0.975 193 F HN 0.027 nan 8.300 nan 0.000 0.476 194 A N -0.479 122.210 122.820 -0.218 0.000 1.972 194 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 194 A C 2.240 179.700 177.584 -0.207 0.000 1.169 194 A CA 1.738 53.551 52.037 -0.374 0.000 0.635 194 A CB -0.910 17.834 19.000 -0.428 0.000 0.810 194 A HN 0.609 nan 8.150 nan 0.000 0.446 195 E N -1.095 119.059 120.200 -0.077 0.000 2.170 195 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 195 E C 1.964 178.568 176.600 0.006 0.000 0.981 195 E CA 0.579 56.959 56.400 -0.032 0.000 0.830 195 E CB -0.146 29.601 29.700 0.078 0.000 0.775 195 E HN 0.611 nan 8.360 nan 0.000 0.470 196 M N -0.143 119.496 119.600 0.064 0.000 2.200 196 M HA -0.101 4.379 4.480 -0.000 0.000 0.265 196 M C 1.982 178.305 176.300 0.037 0.000 1.066 196 M CA 0.875 56.230 55.300 0.091 0.000 1.127 196 M CB 0.346 33.064 32.600 0.196 0.000 1.379 196 M HN 0.092 nan 8.290 nan 0.000 0.420 197 V N -0.571 119.344 119.914 0.002 0.000 2.788 197 V HA -0.121 3.999 4.120 -0.000 0.000 0.251 197 V C 2.098 178.146 176.094 -0.077 0.000 1.068 197 V CA 1.957 64.235 62.300 -0.036 0.000 1.090 197 V CB -0.390 31.356 31.823 -0.128 0.000 0.710 197 V HN 0.617 nan 8.190 nan 0.000 0.467 198 T N -3.331 111.159 114.554 -0.106 0.000 3.085 198 T HA 0.193 4.543 4.350 -0.000 0.000 0.264 198 T C 0.940 175.584 174.700 -0.094 0.000 1.019 198 T CA -0.181 61.850 62.100 -0.115 0.000 0.910 198 T CB 0.003 68.772 68.868 -0.166 0.000 1.059 198 T HN 0.448 nan 8.240 nan 0.000 0.542 199 R N 0.382 120.840 120.500 -0.070 0.000 4.000 199 R HA -0.201 4.139 4.340 -0.000 0.000 0.348 199 R C 0.214 176.484 176.300 -0.050 0.000 1.204 199 R CA 1.466 57.534 56.100 -0.053 0.000 0.987 199 R CB -2.018 28.249 30.300 -0.054 0.000 1.446 199 R HN 0.820 nan 8.270 nan 0.000 0.555 200 R N -0.936 119.517 120.500 -0.078 0.000 2.734 200 R HA 0.693 5.033 4.340 -0.000 0.000 0.271 200 R C -1.285 174.923 176.300 -0.154 0.000 1.021 200 R CA -0.293 55.751 56.100 -0.093 0.000 0.893 200 R CB 1.242 31.471 30.300 -0.118 0.000 1.244 200 R HN 0.045 nan 8.270 nan 0.000 0.464 201 A N 2.667 125.364 122.820 -0.204 0.000 2.492 201 A HA 0.153 4.473 4.320 -0.000 0.000 0.254 201 A C 1.080 178.392 177.584 -0.454 0.000 1.091 201 A CA -0.562 51.277 52.037 -0.330 0.000 0.768 201 A CB 0.134 18.811 19.000 -0.538 0.000 1.028 201 A HN 0.820 nan 8.150 nan 0.000 0.498 202 L N 1.570 122.493 121.223 -0.500 0.000 1.994 202 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 202 L C 0.010 176.422 176.870 -0.763 0.000 1.071 202 L CA 1.500 55.889 54.840 -0.752 0.000 0.745 202 L CB -0.129 41.277 42.059 -1.089 0.000 0.892 202 L HN 0.752 nan 8.230 nan 0.000 0.431 203 F N 0.091 119.818 119.950 -0.372 0.000 2.531 203 F HA 0.325 4.852 4.527 -0.000 0.000 0.333 203 F C -2.136 173.294 175.800 -0.616 0.000 1.292 203 F CA -2.978 54.803 58.000 -0.365 0.000 1.184 203 F CB 0.179 39.078 39.000 -0.170 0.000 1.426 203 F HN -0.044 nan 8.300 nan 0.000 0.559 204 P HA 0.207 nan 4.420 nan 0.000 0.225 204 P C 0.512 177.426 177.300 -0.645 0.000 1.830 204 P CA 0.302 62.455 63.100 -1.577 0.000 1.051 204 P CB 0.661 31.456 31.700 -1.508 0.000 1.929 205 G N 1.206 109.844 108.800 -0.271 0.000 2.528 205 G HA2 0.189 4.149 3.960 -0.000 0.000 0.289 205 G HA3 0.189 4.149 3.960 -0.000 0.000 0.289 205 G C 0.289 175.284 174.900 0.159 0.000 1.192 205 G CA -0.397 44.695 45.100 -0.014 0.000 0.921 205 G HN 0.162 nan 8.290 nan 0.000 0.512 206 D N -1.294 119.151 120.400 0.074 0.000 2.423 206 D HA 0.098 4.738 4.640 -0.000 0.000 0.212 206 D C 1.154 177.477 176.300 0.039 0.000 1.060 206 D CA 0.798 54.847 54.000 0.082 0.000 0.872 206 D CB 0.707 41.539 40.800 0.053 0.000 1.012 206 D HN 0.433 nan 8.370 nan 0.000 0.503 207 S N -0.893 114.806 115.700 -0.002 0.000 2.651 207 S HA 0.289 4.759 4.470 -0.000 0.000 0.279 207 S C 0.754 175.323 174.600 -0.053 0.000 1.148 207 S CA -0.732 57.454 58.200 -0.024 0.000 0.837 207 S CB 2.727 65.897 63.200 -0.049 0.000 1.138 207 S HN -0.186 nan 8.310 nan 0.000 0.478 208 E N -0.125 120.045 120.200 -0.050 0.000 2.108 208 E HA -0.233 4.117 4.350 -0.000 0.000 0.203 208 E C 1.559 178.072 176.600 -0.144 0.000 1.022 208 E CA 1.939 58.298 56.400 -0.069 0.000 0.823 208 E CB -0.305 29.369 29.700 -0.043 0.000 0.744 208 E HN 0.621 nan 8.360 nan 0.000 0.456 209 I N 0.825 121.281 120.570 -0.189 0.000 2.406 209 I HA -0.183 3.987 4.170 -0.000 0.000 0.249 209 I C 1.861 177.685 176.117 -0.488 0.000 1.122 209 I CA 1.316 62.400 61.300 -0.360 0.000 1.431 209 I CB -0.044 37.742 38.000 -0.357 0.000 1.087 209 I HN -0.024 nan 8.210 nan 0.000 0.424 210 D N -0.167 120.052 120.400 -0.303 0.000 2.133 210 D HA -0.302 4.338 4.640 -0.000 0.000 0.195 210 D C 2.120 178.300 176.300 -0.200 0.000 0.997 210 D CA 1.494 55.360 54.000 -0.223 0.000 0.840 210 D CB -0.073 40.663 40.800 -0.105 0.000 0.947 210 D HN 0.358 nan 8.370 nan 0.000 0.452 211 Q N 0.071 119.760 119.800 -0.186 0.000 2.020 211 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 211 Q C 2.329 178.140 176.000 -0.315 0.000 0.982 211 Q CA 1.311 57.008 55.803 -0.176 0.000 0.838 211 Q CB -0.747 27.933 28.738 -0.097 0.000 0.899 211 Q HN 0.443 nan 8.270 nan 0.000 0.423 212 L N -0.629 120.358 121.223 -0.393 0.000 2.051 212 L HA -0.220 4.120 4.340 -0.000 0.000 0.214 212 L C 1.869 178.201 176.870 -0.897 0.000 1.076 212 L CA 1.213 55.638 54.840 -0.691 0.000 0.758 212 L CB -0.297 41.387 42.059 -0.626 0.000 0.890 212 L HN 0.287 nan 8.230 nan 0.000 0.433 213 F N -0.740 118.791 119.950 -0.698 0.000 2.512 213 F HA 0.004 4.532 4.527 0.001 0.000 0.296 213 F C 2.519 177.997 175.800 -0.537 0.000 1.110 213 F CA 0.601 58.288 58.000 -0.522 0.000 1.446 213 F CB -0.530 38.348 39.000 -0.203 0.000 1.092 213 F HN -0.015 nan 8.300 nan 0.000 0.554 214 R N -0.225 120.111 120.500 -0.274 0.000 2.119 214 R HA 0.007 4.347 4.340 -0.000 0.000 0.222 214 R C 2.144 178.191 176.300 -0.422 0.000 1.088 214 R CA 0.900 56.836 56.100 -0.274 0.000 0.984 214 R CB -0.299 29.901 30.300 -0.166 0.000 0.884 214 R HN 0.271 nan 8.270 nan 0.000 0.447 215 I N 0.371 120.545 120.570 -0.660 0.000 2.133 215 I HA -0.273 3.897 4.170 -0.000 0.000 0.238 215 I C 1.863 177.884 176.117 -0.160 0.000 1.074 215 I CA 1.237 62.047 61.300 -0.818 0.000 1.342 215 I CB -0.345 37.298 38.000 -0.594 0.000 1.053 215 I HN -0.029 nan 8.210 nan 0.000 0.404 216 F N 1.090 120.948 119.950 -0.154 0.000 2.087 216 F HA -0.286 4.241 4.527 0.000 0.000 0.299 216 F C 2.672 178.298 175.800 -0.291 0.000 1.100 216 F CA 1.656 59.595 58.000 -0.102 0.000 1.226 216 F CB -1.377 37.547 39.000 -0.127 0.000 0.983 216 F HN 0.081 nan 8.300 nan 0.000 0.479 217 R N -0.326 119.880 120.500 -0.490 0.000 2.189 217 R HA -0.089 4.251 4.340 -0.000 0.000 0.223 217 R C 1.661 177.795 176.300 -0.278 0.000 1.092 217 R CA 1.664 57.323 56.100 -0.735 0.000 0.989 217 R CB -0.170 29.491 30.300 -1.064 0.000 0.876 217 R HN 0.256 nan 8.270 nan 0.000 0.457 218 T N -0.193 114.287 114.554 -0.124 0.000 3.033 218 T HA 0.130 4.480 4.350 -0.000 0.000 0.248 218 T C 1.411 176.106 174.700 -0.008 0.000 1.040 218 T CA 0.441 62.515 62.100 -0.043 0.000 1.133 218 T CB 0.228 69.147 68.868 0.084 0.000 0.895 218 T HN 0.129 nan 8.240 nan 0.000 0.465 219 L N 0.544 121.812 121.223 0.075 0.000 2.616 219 L HA 0.396 4.736 4.340 -0.000 0.000 0.229 219 L C 1.063 178.086 176.870 0.255 0.000 1.110 219 L CA -0.200 54.721 54.840 0.136 0.000 0.884 219 L CB -0.078 42.032 42.059 0.086 0.000 1.115 219 L HN 0.452 nan 8.230 nan 0.000 0.481 220 G N 0.265 109.211 108.800 0.243 0.000 2.719 220 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.686 220 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.686 220 G C -0.201 174.822 174.900 0.206 0.000 1.201 220 G CA -0.773 44.472 45.100 0.242 0.000 0.768 220 G HN -0.047 nan 8.290 nan 0.000 0.629 221 T N 4.709 119.279 114.554 0.025 0.000 2.871 221 T HA 0.400 4.750 4.350 -0.000 0.000 0.296 221 T C -1.192 173.275 174.700 -0.388 0.000 0.998 221 T CA 0.491 62.347 62.100 -0.406 0.000 1.162 221 T CB 0.814 69.511 68.868 -0.286 0.000 0.947 221 T HN 0.665 nan 8.240 nan 0.000 0.536 222 P HA 0.187 nan 4.420 nan 0.000 0.271 222 P C -0.700 176.462 177.300 -0.229 0.000 1.218 222 P CA -0.237 62.582 63.100 -0.469 0.000 0.780 222 P CB 0.781 32.156 31.700 -0.542 0.000 0.901 223 D N 0.667 121.002 120.400 -0.108 0.000 2.579 223 D HA 0.116 4.756 4.640 -0.000 0.000 0.257 223 D C 0.420 176.681 176.300 -0.064 0.000 1.176 223 D CA -0.558 53.382 54.000 -0.100 0.000 0.914 223 D CB 1.221 41.990 40.800 -0.051 0.000 1.431 223 D HN 0.152 nan 8.370 nan 0.000 0.454 224 E N 0.108 120.251 120.200 -0.096 0.000 2.160 224 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 224 E C 2.070 178.683 176.600 0.022 0.000 0.991 224 E CA 0.831 57.196 56.400 -0.059 0.000 0.810 224 E CB -0.058 29.594 29.700 -0.079 0.000 0.742 224 E HN 0.343 nan 8.360 nan 0.000 0.466 225 V N 1.015 120.945 119.914 0.027 0.000 2.214 225 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 225 V C 2.560 178.717 176.094 0.105 0.000 1.051 225 V CA 1.901 64.234 62.300 0.056 0.000 1.003 225 V CB -0.716 31.136 31.823 0.048 0.000 0.635 225 V HN 0.090 nan 8.190 nan 0.000 0.447 226 V N -2.326 117.664 119.914 0.127 0.000 2.515 226 V HA -0.123 3.997 4.120 -0.000 0.000 0.250 226 V C 0.758 177.045 176.094 0.321 0.000 1.058 226 V CA 1.325 63.744 62.300 0.199 0.000 1.064 226 V CB -0.212 31.726 31.823 0.190 0.000 0.675 226 V HN 0.760 nan 8.190 nan 0.000 0.461 227 W N 2.081 123.409 121.300 0.047 0.000 2.409 227 W HA 0.446 5.106 4.660 -0.000 0.000 0.285 227 W C -3.279 173.236 176.519 -0.007 0.000 1.030 227 W CA -3.416 53.962 57.345 0.055 0.000 1.330 227 W CB 0.733 30.217 29.460 0.039 0.000 1.236 227 W HN 0.044 nan 8.180 nan 0.000 0.341 228 P HA 0.325 nan 4.420 nan 0.000 0.264 228 P C 0.846 178.161 177.300 0.024 0.000 1.229 228 P CA 1.637 64.791 63.100 0.090 0.000 0.780 228 P CB 0.815 32.578 31.700 0.105 0.000 0.808 229 G N 1.855 110.561 108.800 -0.157 0.000 2.705 229 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.193 229 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.193 229 G C 0.892 175.518 174.900 -0.456 0.000 1.015 229 G CA 0.116 45.087 45.100 -0.213 0.000 0.743 229 G HN 0.354 nan 8.290 nan 0.000 0.476 230 V N 0.682 120.125 119.914 -0.785 0.000 2.332 230 V HA -0.121 3.999 4.120 -0.000 0.000 0.248 230 V C 2.948 178.448 176.094 -0.990 0.000 1.055 230 V CA 3.205 64.858 62.300 -1.079 0.000 1.038 230 V CB -2.038 29.050 31.823 -1.225 0.000 0.651 230 V HN 0.828 nan 8.190 nan 0.000 0.450 231 T N 0.197 114.188 114.554 -0.938 0.000 2.929 231 T HA -0.117 4.233 4.350 -0.000 0.000 0.271 231 T C 1.666 176.129 174.700 -0.394 0.000 1.085 231 T CA 1.517 63.001 62.100 -1.026 0.000 1.125 231 T CB -0.576 67.976 68.868 -0.526 0.000 0.874 231 T HN 0.806 nan 8.240 nan 0.000 0.494 232 S N -0.354 115.177 115.700 -0.281 0.000 2.557 232 S HA 0.411 4.881 4.470 -0.000 0.000 0.223 232 S C 0.439 174.990 174.600 -0.081 0.000 0.969 232 S CA -0.750 57.378 58.200 -0.120 0.000 0.927 232 S CB -0.522 62.616 63.200 -0.102 0.000 0.806 232 S HN 0.386 nan 8.310 nan 0.000 0.489 233 M N 2.174 121.710 119.600 -0.108 0.000 2.211 233 M HA 0.304 4.784 4.480 -0.000 0.000 0.356 233 M C -1.811 174.510 176.300 0.034 0.000 1.216 233 M CA -2.215 53.055 55.300 -0.050 0.000 1.134 233 M CB 1.210 33.745 32.600 -0.109 0.000 1.564 233 M HN -0.046 nan 8.290 nan 0.000 0.463 234 P HA -0.184 nan 4.420 nan 0.000 0.218 234 P C 0.061 177.386 177.300 0.041 0.000 1.146 234 P CA 1.434 64.548 63.100 0.022 0.000 0.820 234 P CB 0.194 31.898 31.700 0.006 0.000 0.778 235 D N -4.123 116.325 120.400 0.079 0.000 2.469 235 D HA 0.039 4.679 4.640 -0.000 0.000 0.213 235 D C 0.379 176.769 176.300 0.151 0.000 1.135 235 D CA -0.290 53.768 54.000 0.096 0.000 0.834 235 D CB -0.054 40.810 40.800 0.107 0.000 1.009 235 D HN 0.191 nan 8.370 nan 0.000 0.507 236 Y N 2.358 122.691 120.300 0.055 0.000 2.457 236 Y HA 0.105 4.655 4.550 0.000 0.000 0.341 236 Y C -0.060 175.671 175.900 -0.281 0.000 1.240 236 Y CA 0.311 58.436 58.100 0.040 0.000 1.437 236 Y CB 0.528 38.995 38.460 0.011 0.000 1.328 236 Y HN -0.382 nan 8.280 nan 0.000 0.588 237 K N 6.059 125.409 120.400 -1.750 0.000 2.553 237 K HA 0.202 4.522 4.320 -0.000 0.000 0.250 237 K C -2.480 173.318 176.600 -1.337 0.000 0.953 237 K CA -1.707 53.759 56.287 -1.368 0.000 0.800 237 K CB 2.144 33.893 32.500 -1.251 0.000 1.243 237 K HN 0.314 nan 8.250 nan 0.000 0.435 238 P HA -0.142 nan 4.420 nan 0.000 0.222 238 P C 0.627 177.748 177.300 -0.299 0.000 1.147 238 P CA 1.036 63.945 63.100 -0.318 0.000 0.790 238 P CB 0.220 31.836 31.700 -0.140 0.000 0.780 239 S N -1.963 113.530 115.700 -0.346 0.000 2.603 239 S HA 0.005 4.475 4.470 -0.000 0.000 0.229 239 S C 0.450 175.008 174.600 -0.070 0.000 0.972 239 S CA -0.058 58.029 58.200 -0.190 0.000 0.935 239 S CB -1.043 62.069 63.200 -0.146 0.000 0.769 239 S HN -0.066 nan 8.310 nan 0.000 0.536 240 F N 4.400 124.265 119.950 -0.142 0.000 2.557 240 F HA 0.278 4.804 4.527 -0.000 0.000 0.384 240 F C -1.803 173.849 175.800 -0.247 0.000 1.057 240 F CA -3.020 54.918 58.000 -0.104 0.000 1.169 240 F CB -0.684 38.251 39.000 -0.109 0.000 1.070 240 F HN 0.049 nan 8.300 nan 0.000 0.554 241 P HA -0.078 nan 4.420 nan 0.000 0.266 241 P C -0.575 176.328 177.300 -0.662 0.000 1.180 241 P CA 0.056 62.785 63.100 -0.618 0.000 0.765 241 P CB 0.519 31.554 31.700 -1.108 0.000 0.806 242 K N 2.635 122.646 120.400 -0.647 0.000 2.562 242 K HA 0.202 4.522 4.320 -0.000 0.000 0.206 242 K C -0.347 176.079 176.600 -0.289 0.000 1.033 242 K CA -0.354 55.736 56.287 -0.327 0.000 1.029 242 K CB 0.274 32.653 32.500 -0.202 0.000 1.393 242 K HN 0.420 nan 8.250 nan 0.000 0.539 243 W N 1.121 122.359 121.300 -0.103 0.000 2.166 243 W HA 0.547 5.206 4.660 -0.001 0.000 0.364 243 W C 0.325 176.824 176.519 -0.034 0.000 1.344 243 W CA -0.986 56.325 57.345 -0.056 0.000 1.471 243 W CB 0.961 30.400 29.460 -0.035 0.000 1.220 243 W HN 0.353 nan 8.180 nan 0.000 0.666 244 A N 1.098 124.079 122.820 0.269 0.000 2.355 244 A HA 0.545 4.865 4.320 -0.000 0.000 0.324 244 A C -0.293 177.375 177.584 0.140 0.000 1.117 244 A CA -0.977 51.153 52.037 0.154 0.000 0.785 244 A CB 1.097 20.158 19.000 0.103 0.000 1.254 244 A HN 0.650 nan 8.150 nan 0.000 0.453 245 R N 1.577 122.149 120.500 0.120 0.000 2.486 245 R HA 0.028 4.368 4.340 -0.000 0.000 0.303 245 R C 0.210 176.555 176.300 0.075 0.000 0.958 245 R CA 0.596 56.761 56.100 0.109 0.000 1.077 245 R CB 0.069 30.439 30.300 0.117 0.000 0.921 245 R HN 0.831 nan 8.270 nan 0.000 0.406 246 Q N 1.904 121.727 119.800 0.039 0.000 2.316 246 Q HA 0.021 4.361 4.340 -0.000 0.000 0.215 246 Q C -0.737 175.270 176.000 0.011 0.000 1.020 246 Q CA -0.395 55.409 55.803 0.002 0.000 0.970 246 Q CB 0.809 29.512 28.738 -0.058 0.000 1.187 246 Q HN 0.559 nan 8.270 nan 0.000 0.546 247 D N 0.264 120.662 120.400 -0.004 0.000 2.339 247 D HA 0.069 4.709 4.640 -0.000 0.000 0.241 247 D C 0.048 176.356 176.300 0.012 0.000 1.183 247 D CA 0.068 54.090 54.000 0.036 0.000 0.859 247 D CB 0.277 41.092 40.800 0.023 0.000 1.067 247 D HN 0.387 nan 8.370 nan 0.000 0.484 248 F N 1.730 121.643 119.950 -0.061 0.000 2.236 248 F HA -0.235 4.292 4.527 0.000 0.000 0.302 248 F C 2.448 178.188 175.800 -0.101 0.000 1.073 248 F CA 1.107 59.050 58.000 -0.095 0.000 1.336 248 F CB 0.013 38.952 39.000 -0.103 0.000 1.040 248 F HN 0.362 nan 8.300 nan 0.000 0.507 249 S N -0.604 115.152 115.700 0.092 0.000 2.419 249 S HA -0.171 4.299 4.470 -0.000 0.000 0.233 249 S C 1.715 176.298 174.600 -0.029 0.000 1.016 249 S CA 1.124 59.338 58.200 0.022 0.000 0.974 249 S CB -0.213 62.999 63.200 0.020 0.000 0.786 249 S HN 0.440 nan 8.310 nan 0.000 0.492 250 K N 0.581 120.950 120.400 -0.052 0.000 2.354 250 K HA 0.197 4.517 4.320 -0.000 0.000 0.194 250 K C 1.673 178.192 176.600 -0.134 0.000 1.038 250 K CA 0.298 56.538 56.287 -0.078 0.000 1.052 250 K CB 0.208 32.672 32.500 -0.060 0.000 0.861 250 K HN 0.244 nan 8.250 nan 0.000 0.535 251 V N 1.196 120.987 119.914 -0.205 0.000 2.346 251 V HA -0.079 4.041 4.120 -0.000 0.000 0.244 251 V C 1.344 177.280 176.094 -0.263 0.000 1.037 251 V CA 0.830 62.948 62.300 -0.304 0.000 1.029 251 V CB -0.203 31.290 31.823 -0.550 0.000 0.663 251 V HN 0.088 nan 8.190 nan 0.000 0.454 252 V N -2.516 117.276 119.914 -0.203 0.000 2.271 252 V HA 0.430 4.550 4.120 -0.000 0.000 0.259 252 V C -1.658 174.373 176.094 -0.105 0.000 1.030 252 V CA -1.745 60.450 62.300 -0.174 0.000 0.957 252 V CB 0.312 32.004 31.823 -0.219 0.000 1.186 252 V HN 0.155 nan 8.190 nan 0.000 0.471 253 P HA -0.117 nan 4.420 nan 0.000 0.214 253 P C -1.240 176.034 177.300 -0.044 0.000 1.172 253 P CA 2.274 65.338 63.100 -0.059 0.000 0.925 253 P CB -1.281 30.383 31.700 -0.060 0.000 0.793 254 P HA 0.092 nan 4.420 nan 0.000 0.255 254 P C -0.104 177.198 177.300 0.003 0.000 1.357 254 P CA 0.282 63.370 63.100 -0.020 0.000 0.839 254 P CB -0.073 31.615 31.700 -0.021 0.000 1.356 255 L N 1.824 123.041 121.223 -0.009 0.000 2.295 255 L HA 0.278 4.618 4.340 -0.000 0.000 0.285 255 L C 0.400 177.294 176.870 0.040 0.000 1.035 255 L CA -0.824 54.024 54.840 0.014 0.000 0.806 255 L CB 0.903 42.919 42.059 -0.071 0.000 1.214 255 L HN 0.012 nan 8.230 nan 0.000 0.426 256 D N 1.923 122.383 120.400 0.100 0.000 2.363 256 D HA 0.003 4.643 4.640 -0.000 0.000 0.240 256 D C 0.823 177.164 176.300 0.069 0.000 1.236 256 D CA -0.110 53.944 54.000 0.090 0.000 0.927 256 D CB 0.819 41.691 40.800 0.121 0.000 1.150 256 D HN 0.514 nan 8.370 nan 0.000 0.458 257 E N -0.277 119.956 120.200 0.054 0.000 2.070 257 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 257 E C 1.423 178.054 176.600 0.051 0.000 1.004 257 E CA 1.709 58.130 56.400 0.034 0.000 0.805 257 E CB -0.221 29.496 29.700 0.029 0.000 0.744 257 E HN 0.461 nan 8.360 nan 0.000 0.451 258 D N -0.343 120.131 120.400 0.122 0.000 2.123 258 D HA -0.100 4.540 4.640 -0.000 0.000 0.196 258 D C 2.048 178.436 176.300 0.145 0.000 0.992 258 D CA 1.472 55.606 54.000 0.223 0.000 0.833 258 D CB -0.535 40.447 40.800 0.304 0.000 0.954 258 D HN 0.318 nan 8.370 nan 0.000 0.455 259 G N 0.391 109.206 108.800 0.026 0.000 2.402 259 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 259 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 259 G C 1.728 176.430 174.900 -0.329 0.000 1.162 259 G CA 0.184 44.978 45.100 -0.509 0.000 0.777 259 G HN 0.230 nan 8.290 nan 0.000 0.539 260 R N 0.297 120.686 120.500 -0.185 0.000 2.148 260 R HA 0.011 4.351 4.340 -0.000 0.000 0.227 260 R C 2.794 178.892 176.300 -0.338 0.000 1.103 260 R CA 1.066 57.034 56.100 -0.221 0.000 0.983 260 R CB -0.238 29.988 30.300 -0.124 0.000 0.874 260 R HN 0.412 nan 8.270 nan 0.000 0.451 261 S N 0.976 116.552 115.700 -0.206 0.000 2.357 261 S HA -0.102 4.368 4.470 -0.000 0.000 0.221 261 S C 1.860 176.333 174.600 -0.211 0.000 1.031 261 S CA 0.823 58.941 58.200 -0.137 0.000 0.982 261 S CB -0.061 63.194 63.200 0.091 0.000 0.853 261 S HN 0.218 nan 8.310 nan 0.000 0.458 262 L N 1.564 122.539 121.223 -0.414 0.000 2.005 262 L HA 0.113 4.453 4.340 -0.000 0.000 0.207 262 L C 2.198 178.922 176.870 -0.243 0.000 1.072 262 L CA 1.721 56.219 54.840 -0.570 0.000 0.744 262 L CB -1.082 40.457 42.059 -0.866 0.000 0.895 262 L HN 0.418 nan 8.230 nan 0.000 0.433 263 L N -0.139 120.991 121.223 -0.154 0.000 2.034 263 L HA -0.280 4.060 4.340 -0.000 0.000 0.217 263 L C 2.747 179.516 176.870 -0.168 0.000 1.077 263 L CA 2.460 57.250 54.840 -0.084 0.000 0.769 263 L CB -1.230 40.702 42.059 -0.211 0.000 0.890 263 L HN 0.673 nan 8.230 nan 0.000 0.435 264 S N -2.111 113.348 115.700 -0.402 0.000 2.481 264 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 264 S C 1.745 176.252 174.600 -0.154 0.000 0.996 264 S CA 0.949 58.863 58.200 -0.477 0.000 0.942 264 S CB -0.333 62.324 63.200 -0.906 0.000 0.768 264 S HN 0.734 nan 8.310 nan 0.000 0.520 265 Q N -0.022 119.726 119.800 -0.086 0.000 2.339 265 Q HA 0.279 4.619 4.340 -0.000 0.000 0.205 265 Q C 2.019 178.048 176.000 0.049 0.000 0.925 265 Q CA 0.686 56.516 55.803 0.045 0.000 0.898 265 Q CB -0.181 28.577 28.738 0.034 0.000 1.013 265 Q HN 0.598 nan 8.270 nan 0.000 0.504 266 M N 0.226 119.825 119.600 -0.002 0.000 2.446 266 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 266 M C 1.123 177.392 176.300 -0.053 0.000 1.066 266 M CA 1.212 56.514 55.300 0.005 0.000 1.087 266 M CB 0.167 32.771 32.600 0.006 0.000 1.406 266 M HN 0.145 nan 8.290 nan 0.000 0.459 267 L N -1.562 119.593 121.223 -0.112 0.000 2.910 267 L HA 0.197 4.537 4.340 -0.000 0.000 0.252 267 L C 0.505 177.342 176.870 -0.054 0.000 1.195 267 L CA -0.433 54.220 54.840 -0.312 0.000 1.003 267 L CB -0.414 41.399 42.059 -0.409 0.000 1.328 267 L HN 0.198 nan 8.230 nan 0.000 0.540 268 H N -0.317 118.747 119.070 -0.011 0.000 3.064 268 H HA -0.088 4.468 4.556 -0.000 0.000 0.329 268 H C 0.554 175.894 175.328 0.020 0.000 1.020 268 H CA 1.003 57.054 56.048 0.005 0.000 1.402 268 H CB 0.998 30.765 29.762 0.008 0.000 1.379 268 H HN 0.082 nan 8.280 nan 0.000 0.594 269 Y N 0.748 121.066 120.300 0.029 0.000 2.224 269 Y HA -0.168 4.382 4.550 -0.000 0.000 0.289 269 Y C 1.394 176.711 175.900 -0.971 0.000 1.146 269 Y CA 1.145 59.020 58.100 -0.375 0.000 1.182 269 Y CB 0.100 38.438 38.460 -0.203 0.000 0.983 269 Y HN 0.556 nan 8.280 nan 0.000 0.524 270 D N 0.141 120.319 120.400 -0.370 0.000 2.316 270 D HA 0.086 4.726 4.640 -0.000 0.000 0.245 270 D C -1.972 174.207 176.300 -0.201 0.000 1.171 270 D CA -2.294 51.411 54.000 -0.492 0.000 0.856 270 D CB 1.486 42.249 40.800 -0.062 0.000 1.090 270 D HN -0.019 nan 8.370 nan 0.000 0.476 271 P HA -0.137 nan 4.420 nan 0.000 0.217 271 P C 0.837 178.130 177.300 -0.011 0.000 1.151 271 P CA 1.058 64.133 63.100 -0.041 0.000 0.849 271 P CB 0.279 31.986 31.700 0.012 0.000 0.787 272 N N -1.023 117.677 118.700 0.000 0.000 2.457 272 N HA -0.055 4.685 4.740 -0.000 0.000 0.180 272 N C 1.001 176.488 175.510 -0.038 0.000 1.050 272 N CA 0.793 53.845 53.050 0.003 0.000 0.906 272 N CB -0.002 38.506 38.487 0.034 0.000 0.968 272 N HN 0.166 nan 8.380 nan 0.000 0.445 273 K N 0.848 121.189 120.400 -0.099 0.000 2.358 273 K HA 0.133 4.453 4.320 -0.000 0.000 0.197 273 K C 0.612 177.042 176.600 -0.283 0.000 1.025 273 K CA -0.143 56.006 56.287 -0.229 0.000 1.104 273 K CB 0.595 32.845 32.500 -0.417 0.000 0.855 273 K HN 0.150 nan 8.250 nan 0.000 0.531 274 R N 1.155 121.583 120.500 -0.120 0.000 2.459 274 R HA 0.286 4.626 4.340 -0.000 0.000 0.281 274 R C -0.072 176.229 176.300 0.001 0.000 1.050 274 R CA -0.404 55.675 56.100 -0.035 0.000 1.055 274 R CB 0.624 30.967 30.300 0.071 0.000 1.045 274 R HN 0.047 nan 8.270 nan 0.000 0.495 275 I N 2.562 123.150 120.570 0.030 0.000 2.754 275 I HA -0.013 4.157 4.170 -0.000 0.000 0.285 275 I C 0.215 176.377 176.117 0.075 0.000 1.166 275 I CA 0.280 61.608 61.300 0.048 0.000 1.417 275 I CB 0.968 39.006 38.000 0.062 0.000 1.382 275 I HN 0.814 nan 8.210 nan 0.000 0.588 276 S N 5.639 121.388 115.700 0.082 0.000 2.617 276 S HA 0.400 4.870 4.470 -0.000 0.000 0.269 276 S C 1.010 175.670 174.600 0.100 0.000 1.292 276 S CA -0.154 58.109 58.200 0.105 0.000 1.010 276 S CB 1.690 64.950 63.200 0.099 0.000 0.944 276 S HN 0.823 nan 8.310 nan 0.000 0.536 277 A N 1.884 124.760 122.820 0.094 0.000 1.972 277 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 277 A C 2.208 179.810 177.584 0.030 0.000 1.169 277 A CA 1.501 53.550 52.037 0.020 0.000 0.635 277 A CB -0.777 18.166 19.000 -0.094 0.000 0.810 277 A HN 0.916 nan 8.150 nan 0.000 0.446 278 K N -0.452 119.983 120.400 0.057 0.000 1.973 278 K HA -0.108 4.212 4.320 -0.000 0.000 0.212 278 K C 2.401 179.055 176.600 0.089 0.000 1.047 278 K CA 1.212 57.536 56.287 0.062 0.000 0.937 278 K CB -0.380 32.162 32.500 0.070 0.000 0.721 278 K HN 0.410 nan 8.250 nan 0.000 0.440 279 A N 1.354 124.234 122.820 0.101 0.000 1.884 279 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 279 A C 2.344 180.040 177.584 0.187 0.000 1.197 279 A CA 2.411 54.524 52.037 0.127 0.000 0.637 279 A CB -1.088 17.978 19.000 0.110 0.000 0.827 279 A HN 0.458 nan 8.150 nan 0.000 0.450 280 A N -0.636 122.296 122.820 0.188 0.000 1.997 280 A HA -0.140 4.180 4.320 -0.000 0.000 0.221 280 A C 2.160 180.021 177.584 0.461 0.000 1.172 280 A CA 1.765 53.970 52.037 0.281 0.000 0.645 280 A CB -0.645 18.479 19.000 0.206 0.000 0.813 280 A HN 0.526 nan 8.150 nan 0.000 0.454 281 L N -1.206 120.187 121.223 0.284 0.000 2.156 281 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 281 L C 2.996 180.134 176.870 0.446 0.000 1.095 281 L CA 0.819 55.830 54.840 0.283 0.000 0.770 281 L CB -0.442 41.658 42.059 0.069 0.000 0.914 281 L HN 0.419 nan 8.230 nan 0.000 0.439 282 A N -1.609 121.402 122.820 0.318 0.000 2.019 282 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 282 A C 1.201 178.965 177.584 0.301 0.000 1.164 282 A CA 0.518 52.715 52.037 0.266 0.000 0.644 282 A CB -0.802 18.297 19.000 0.166 0.000 0.805 282 A HN 0.360 nan 8.150 nan 0.000 0.449 283 H N 0.397 119.629 119.070 0.271 0.000 3.094 283 H HA 0.008 4.564 4.556 0.000 0.000 0.320 283 H C -1.554 173.855 175.328 0.135 0.000 1.000 283 H CA -0.794 55.358 56.048 0.172 0.000 1.413 283 H CB 0.848 30.683 29.762 0.122 0.000 1.405 283 H HN 0.038 nan 8.280 nan 0.000 0.586 284 P HA -0.227 nan 4.420 nan 0.000 0.218 284 P C 1.451 178.810 177.300 0.098 0.000 1.152 284 P CA 1.100 64.196 63.100 -0.007 0.000 0.857 284 P CB -0.241 31.380 31.700 -0.132 0.000 0.787 285 F N -0.909 119.098 119.950 0.095 0.000 2.257 285 F HA -0.198 4.329 4.527 0.000 0.000 0.302 285 F C 1.217 176.822 175.800 -0.326 0.000 1.056 285 F CA 1.407 59.283 58.000 -0.207 0.000 1.353 285 F CB -0.595 38.095 39.000 -0.516 0.000 1.064 285 F HN -0.150 nan 8.300 nan 0.000 0.520 286 F N -0.468 119.491 119.950 0.014 0.000 2.639 286 F HA 0.192 4.719 4.527 -0.000 0.000 0.300 286 F C 1.809 177.434 175.800 -0.292 0.000 1.109 286 F CA -0.215 57.657 58.000 -0.213 0.000 1.335 286 F CB -0.733 38.200 39.000 -0.112 0.000 1.014 286 F HN -0.074 nan 8.300 nan 0.000 0.537 287 Q N 0.773 120.521 119.800 -0.086 0.000 1.969 287 Q HA -0.122 4.218 4.340 -0.000 0.000 0.198 287 Q C 1.571 177.494 176.000 -0.129 0.000 0.978 287 Q CA 1.687 57.439 55.803 -0.086 0.000 0.830 287 Q CB -0.096 28.604 28.738 -0.063 0.000 0.896 287 Q HN 0.312 nan 8.270 nan 0.000 0.431 288 D N 0.183 120.493 120.400 -0.149 0.000 2.355 288 D HA -0.057 4.583 4.640 -0.000 0.000 0.253 288 D C -0.024 176.178 176.300 -0.162 0.000 1.187 288 D CA 0.010 53.925 54.000 -0.140 0.000 0.900 288 D CB -0.490 40.229 40.800 -0.135 0.000 0.915 288 D HN 0.031 nan 8.370 nan 0.000 0.516 289 V N 1.555 121.346 119.914 -0.204 0.000 2.540 289 V HA 0.152 4.272 4.120 -0.000 0.000 0.297 289 V C 0.768 176.771 176.094 -0.151 0.000 1.024 289 V CA 0.774 62.939 62.300 -0.224 0.000 1.105 289 V CB 0.621 32.182 31.823 -0.436 0.000 0.938 289 V HN 0.568 nan 8.190 nan 0.000 0.482 290 T N 3.505 118.001 114.554 -0.096 0.000 2.619 290 T HA 0.539 4.889 4.350 -0.000 0.000 0.244 290 T C -0.167 174.527 174.700 -0.009 0.000 0.893 290 T CA -0.578 61.492 62.100 -0.049 0.000 1.093 290 T CB 1.320 70.164 68.868 -0.041 0.000 1.567 290 T HN 0.526 nan 8.240 nan 0.000 0.549 291 K N 1.975 122.378 120.400 0.006 0.000 3.306 291 K HA 0.341 4.661 4.320 -0.000 0.000 0.169 291 K C -2.734 173.880 176.600 0.024 0.000 1.110 291 K CA -1.270 55.038 56.287 0.034 0.000 0.783 291 K CB 0.604 33.131 32.500 0.044 0.000 0.958 291 K HN 0.520 nan 8.250 nan 0.000 0.581 292 P HA -0.038 nan 4.420 nan 0.000 0.267 292 P C -0.036 177.278 177.300 0.023 0.000 1.200 292 P CA -0.386 62.718 63.100 0.007 0.000 0.772 292 P CB 0.897 32.588 31.700 -0.015 0.000 0.855 293 V N 0.373 120.302 119.914 0.025 0.000 2.743 293 V HA 0.585 4.705 4.120 -0.000 0.000 0.301 293 V C -2.158 173.958 176.094 0.035 0.000 1.057 293 V CA -1.970 60.345 62.300 0.025 0.000 1.006 293 V CB 0.703 32.528 31.823 0.003 0.000 1.024 293 V HN 0.505 nan 8.190 nan 0.000 0.473 294 P HA 0.214 nan 4.420 nan 0.000 0.276 294 P C -0.954 176.404 177.300 0.097 0.000 1.261 294 P CA -0.271 62.879 63.100 0.085 0.000 0.800 294 P CB 0.468 32.068 31.700 -0.167 0.000 1.066 295 H N 1.573 120.737 119.070 0.157 0.000 2.741 295 H HA 0.210 4.766 4.556 -0.000 0.000 0.282 295 H C -0.131 175.287 175.328 0.150 0.000 1.122 295 H CA -0.507 55.610 56.048 0.115 0.000 1.293 295 H CB 0.181 30.008 29.762 0.108 0.000 1.415 295 H HN 0.113 nan 8.280 nan 0.000 0.472 296 L N 0.000 121.111 121.223 -0.187 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 296 L CA 0.000 54.790 54.840 -0.083 0.000 0.813 296 L CB 0.000 41.950 42.059 -0.182 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502