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 3f5x_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 PXKRISAKAA LAHPFFQDVT KPVPHLRL 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.462 32.600 -0.231 0.000 1.302 2 E N 0.383 120.565 120.200 -0.030 0.000 2.208 2 E HA 0.122 4.472 4.350 0.000 0.000 0.193 2 E C 0.918 177.458 176.600 -0.100 0.000 0.988 2 E CA 1.058 57.425 56.400 -0.056 0.000 0.828 2 E CB -0.127 29.541 29.700 -0.054 0.000 0.763 2 E HN 0.458 nan 8.360 nan 0.000 0.478 3 N N -0.164 118.423 118.700 -0.188 0.000 2.383 3 N HA 0.032 4.772 4.740 0.000 0.000 0.192 3 N C -0.779 174.431 175.510 -0.500 0.000 1.141 3 N CA 0.253 53.096 53.050 -0.345 0.000 0.851 3 N CB 0.247 38.463 38.487 -0.452 0.000 0.976 3 N HN 0.060 nan 8.380 nan 0.000 0.465 4 F N 0.720 120.602 119.950 -0.113 0.000 2.444 4 F HA 0.305 4.832 4.527 0.000 0.000 0.342 4 F C 0.524 176.255 175.800 -0.115 0.000 1.121 4 F CA -1.106 56.824 58.000 -0.117 0.000 0.997 4 F CB 1.567 40.476 39.000 -0.152 0.000 1.130 4 F HN -0.247 nan 8.300 nan 0.000 0.454 5 Q N 4.207 124.059 119.800 0.086 0.000 2.314 5 Q HA 0.205 4.545 4.340 0.000 0.000 0.259 5 Q C -0.489 175.519 176.000 0.012 0.000 0.951 5 Q CA -0.601 55.213 55.803 0.017 0.000 0.909 5 Q CB 1.096 29.829 28.738 -0.008 0.000 1.236 5 Q HN 0.521 nan 8.270 nan 0.000 0.444 6 K N 3.791 124.166 120.400 -0.042 0.000 2.383 6 K HA 0.098 4.418 4.320 0.000 0.000 0.286 6 K C -0.234 176.349 176.600 -0.029 0.000 1.051 6 K CA -0.071 56.168 56.287 -0.079 0.000 0.974 6 K CB 0.455 32.827 32.500 -0.213 0.000 0.968 6 K HN 0.627 nan 8.250 nan 0.000 0.475 7 V N 3.886 123.804 119.914 0.007 0.000 2.403 7 V HA -0.026 4.094 4.120 0.000 0.000 0.239 7 V C 0.351 176.478 176.094 0.054 0.000 1.041 7 V CA 1.129 63.437 62.300 0.012 0.000 1.051 7 V CB -0.390 31.421 31.823 -0.020 0.000 0.704 7 V HN 0.997 nan 8.190 nan 0.000 0.472 8 E N -0.454 119.815 120.200 0.114 0.000 2.396 8 E HA 0.298 4.648 4.350 0.000 0.000 0.280 8 E C -1.114 175.644 176.600 0.264 0.000 1.065 8 E CA -0.881 55.617 56.400 0.163 0.000 0.831 8 E CB 1.594 31.359 29.700 0.107 0.000 1.272 8 E HN 0.098 nan 8.360 nan 0.000 0.443 9 K N 2.131 122.681 120.400 0.251 0.000 2.416 9 K HA 0.190 4.510 4.320 0.000 0.000 0.283 9 K C 0.673 177.299 176.600 0.043 0.000 1.037 9 K CA 0.092 56.430 56.287 0.085 0.000 0.995 9 K CB 0.289 32.799 32.500 0.016 0.000 0.938 9 K HN 0.622 nan 8.250 nan 0.000 0.475 10 I N 0.367 120.941 120.570 0.006 0.000 4.240 10 I HA 0.437 4.607 4.170 0.000 0.000 0.331 10 I C 0.328 176.437 176.117 -0.013 0.000 1.381 10 I CA -0.668 60.658 61.300 0.043 0.000 1.136 10 I CB 1.127 39.210 38.000 0.137 0.000 1.137 10 I HN 0.551 nan 8.210 nan 0.000 0.411 11 G N 1.282 110.037 108.800 -0.075 0.000 2.716 11 G HA2 0.453 4.413 3.960 0.000 0.000 0.299 11 G HA3 0.453 4.413 3.960 0.000 0.000 0.299 11 G C -2.191 172.638 174.900 -0.119 0.000 1.450 11 G CA -0.385 44.666 45.100 -0.082 0.000 0.968 11 G HN 0.119 nan 8.290 nan 0.000 0.566 12 E N 0.416 120.564 120.200 -0.086 0.000 2.256 12 E HA 0.827 5.178 4.350 0.000 0.000 0.267 12 E C 0.397 176.961 176.600 -0.060 0.000 0.892 12 E CA 0.006 56.357 56.400 -0.082 0.000 0.775 12 E CB 1.869 31.532 29.700 -0.063 0.000 1.207 12 E HN 0.924 nan 8.360 nan 0.000 0.420 13 G N 0.383 109.152 108.800 -0.051 0.000 3.021 13 G HA2 0.259 4.219 3.960 0.000 0.000 0.290 13 G HA3 0.259 4.219 3.960 0.000 0.000 0.290 13 G C 0.127 174.998 174.900 -0.048 0.000 1.291 13 G CA 0.191 45.270 45.100 -0.035 0.000 0.834 13 G HN 0.510 nan 8.290 nan 0.000 0.564 14 T N -1.754 112.768 114.554 -0.053 0.000 2.901 14 T HA 0.042 4.392 4.350 0.000 0.000 0.252 14 T C 1.591 176.147 174.700 -0.239 0.000 1.035 14 T CA 1.342 63.347 62.100 -0.159 0.000 1.142 14 T CB -0.243 68.506 68.868 -0.197 0.000 0.869 14 T HN 0.303 nan 8.240 nan 0.000 0.442 15 Y N 0.902 121.195 120.300 -0.012 0.000 2.500 15 Y HA 0.478 5.028 4.550 0.000 0.000 0.270 15 Y C 1.413 177.302 175.900 -0.019 0.000 1.134 15 Y CA 0.280 58.373 58.100 -0.012 0.000 1.293 15 Y CB 0.530 38.987 38.460 -0.006 0.000 1.063 15 Y HN 0.483 nan 8.280 nan 0.000 0.534 16 G N -1.288 107.565 108.800 0.088 0.000 2.325 16 G HA2 0.363 4.323 3.960 0.000 0.000 0.295 16 G HA3 0.363 4.323 3.960 0.000 0.000 0.295 16 G C -1.907 172.984 174.900 -0.014 0.000 1.274 16 G CA -0.799 44.322 45.100 0.036 0.000 0.857 16 G HN -0.214 nan 8.290 nan 0.000 0.499 17 V N -0.526 119.354 119.914 -0.057 0.000 2.834 17 V HA 0.701 4.821 4.120 0.000 0.000 0.313 17 V C 0.081 176.034 176.094 -0.236 0.000 1.060 17 V CA -0.658 61.514 62.300 -0.213 0.000 0.989 17 V CB 1.719 33.301 31.823 -0.402 0.000 1.041 17 V HN 0.689 nan 8.190 nan 0.000 0.459 18 V N 2.726 122.460 119.914 -0.300 0.000 2.448 18 V HA 0.478 4.598 4.120 0.000 0.000 0.295 18 V C -1.113 174.806 176.094 -0.291 0.000 1.025 18 V CA -0.693 61.507 62.300 -0.167 0.000 0.859 18 V CB 1.144 32.936 31.823 -0.052 0.000 0.988 18 V HN 0.709 nan 8.190 nan 0.000 0.431 19 Y N 2.280 122.642 120.300 0.104 0.000 2.446 19 Y HA 0.487 5.037 4.550 0.000 0.000 0.338 19 Y C 0.403 176.357 175.900 0.089 0.000 1.055 19 Y CA -0.824 57.328 58.100 0.085 0.000 1.101 19 Y CB 1.597 40.097 38.460 0.067 0.000 1.221 19 Y HN 0.491 nan 8.280 nan 0.000 0.460 20 K N 2.072 122.607 120.400 0.225 0.000 2.322 20 K HA 0.702 5.022 4.320 0.000 0.000 0.283 20 K C -0.945 175.666 176.600 0.019 0.000 1.042 20 K CA -0.087 56.230 56.287 0.052 0.000 0.958 20 K CB 0.352 32.805 32.500 -0.078 0.000 0.984 20 K HN 0.840 nan 8.250 nan 0.000 0.473 21 A N 4.133 126.929 122.820 -0.040 0.000 2.566 21 A HA 0.592 4.912 4.320 0.000 0.000 0.292 21 A C -1.424 176.171 177.584 0.019 0.000 1.112 21 A CA -0.896 51.146 52.037 0.009 0.000 0.707 21 A CB 1.579 20.599 19.000 0.034 0.000 1.302 21 A HN 0.809 nan 8.150 nan 0.000 0.409 22 R N 1.243 121.793 120.500 0.083 0.000 2.513 22 R HA 0.287 4.627 4.340 0.000 0.000 0.301 22 R C -1.144 175.212 176.300 0.094 0.000 0.968 22 R CA -0.672 55.465 56.100 0.060 0.000 0.872 22 R CB 1.094 31.390 30.300 -0.006 0.000 1.177 22 R HN 0.815 nan 8.270 nan 0.000 0.444 23 N N 3.525 122.252 118.700 0.046 0.000 2.438 23 N HA -0.014 4.726 4.740 0.000 0.000 0.267 23 N C 0.154 175.569 175.510 -0.159 0.000 1.222 23 N CA 0.479 53.410 53.050 -0.198 0.000 0.930 23 N CB 1.040 39.411 38.487 -0.194 0.000 1.083 23 N HN 0.618 nan 8.380 nan 0.000 0.476 24 K N 3.189 123.470 120.400 -0.197 0.000 2.288 24 K HA -0.009 4.311 4.320 0.000 0.000 0.201 24 K C 1.395 177.924 176.600 -0.118 0.000 1.048 24 K CA 0.866 57.075 56.287 -0.129 0.000 0.956 24 K CB 0.330 32.756 32.500 -0.123 0.000 0.746 24 K HN 0.532 nan 8.250 nan 0.000 0.461 25 L N 0.055 121.188 121.223 -0.151 0.000 2.202 25 L HA -0.045 4.295 4.340 0.000 0.000 0.205 25 L C 2.415 179.231 176.870 -0.091 0.000 1.083 25 L CA 1.169 55.938 54.840 -0.117 0.000 0.790 25 L CB -0.217 41.761 42.059 -0.136 0.000 0.942 25 L HN 0.256 nan 8.230 nan 0.000 0.452 26 T N -4.949 109.548 114.554 -0.096 0.000 2.990 26 T HA 0.248 4.598 4.350 0.000 0.000 0.250 26 T C 1.510 176.185 174.700 -0.042 0.000 1.041 26 T CA 0.574 62.636 62.100 -0.062 0.000 1.010 26 T CB 0.869 69.702 68.868 -0.058 0.000 1.003 26 T HN 0.364 nan 8.240 nan 0.000 0.499 27 G N 1.514 110.285 108.800 -0.047 0.000 2.179 27 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 27 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 27 G C -0.127 174.769 174.900 -0.008 0.000 0.977 27 G CA 0.298 45.382 45.100 -0.027 0.000 0.641 27 G HN 0.839 nan 8.290 nan 0.000 0.533 28 E N 0.645 120.846 120.200 0.001 0.000 2.417 28 E HA 0.340 4.690 4.350 0.000 0.000 0.261 28 E C 0.516 177.145 176.600 0.048 0.000 1.000 28 E CA -0.314 56.107 56.400 0.034 0.000 0.919 28 E CB 0.499 30.229 29.700 0.051 0.000 0.955 28 E HN 0.170 nan 8.360 nan 0.000 0.455 29 V N 5.884 125.816 119.914 0.031 0.000 2.530 29 V HA 0.231 4.351 4.120 0.000 0.000 0.282 29 V C 0.331 176.449 176.094 0.039 0.000 1.048 29 V CA -0.222 62.061 62.300 -0.028 0.000 0.997 29 V CB 0.874 32.626 31.823 -0.119 0.000 0.987 29 V HN 0.542 nan 8.190 nan 0.000 0.477 30 V N 2.066 121.993 119.914 0.023 0.000 3.130 30 V HA 1.016 5.136 4.120 0.000 0.000 0.310 30 V C -0.224 175.966 176.094 0.160 0.000 1.158 30 V CA -1.014 61.364 62.300 0.130 0.000 1.029 30 V CB 2.044 33.934 31.823 0.111 0.000 1.057 30 V HN 1.033 nan 8.190 nan 0.000 0.436 31 A N 3.002 125.995 122.820 0.289 0.000 2.260 31 A HA 0.835 5.155 4.320 0.000 0.000 0.314 31 A C -0.631 177.104 177.584 0.252 0.000 1.257 31 A CA -0.582 51.644 52.037 0.316 0.000 0.871 31 A CB 0.440 19.644 19.000 0.340 0.000 1.166 31 A HN 0.966 nan 8.150 nan 0.000 0.522 32 L N 2.605 123.948 121.223 0.200 0.000 2.280 32 L HA 0.397 4.737 4.340 0.000 0.000 0.287 32 L C 0.212 177.258 176.870 0.293 0.000 1.023 32 L CA -0.505 54.443 54.840 0.180 0.000 0.819 32 L CB 1.624 43.741 42.059 0.097 0.000 1.212 32 L HN 0.775 nan 8.230 nan 0.000 0.420 33 K N 4.819 125.406 120.400 0.312 0.000 2.264 33 K HA 0.215 4.536 4.320 0.000 0.000 0.277 33 K C -0.355 176.357 176.600 0.187 0.000 1.067 33 K CA -0.497 55.942 56.287 0.253 0.000 0.900 33 K CB 0.734 33.432 32.500 0.329 0.000 1.124 33 K HN 0.328 nan 8.250 nan 0.000 0.469 34 K N 5.505 125.996 120.400 0.152 0.000 2.234 34 K HA 0.252 4.572 4.320 0.000 0.000 0.282 34 K C -0.859 175.687 176.600 -0.091 0.000 1.039 34 K CA -0.432 55.815 56.287 -0.067 0.000 0.928 34 K CB 0.601 33.171 32.500 0.117 0.000 1.039 34 K HN 0.611 nan 8.250 nan 0.000 0.470 35 I N 4.542 124.989 120.570 -0.205 0.000 2.411 35 I HA 0.250 4.420 4.170 0.000 0.000 0.284 35 I C -0.213 175.838 176.117 -0.110 0.000 1.012 35 I CA -0.999 60.251 61.300 -0.084 0.000 1.119 35 I CB 1.682 39.645 38.000 -0.062 0.000 1.261 35 I HN 0.509 nan 8.210 nan 0.000 0.448 36 R N 5.957 126.440 120.500 -0.028 0.000 2.442 36 R HA 0.411 4.751 4.340 0.000 0.000 0.291 36 R C -1.005 175.304 176.300 0.015 0.000 1.069 36 R CA 0.051 56.143 56.100 -0.012 0.000 1.022 36 R CB 0.488 30.802 30.300 0.023 0.000 0.976 36 R HN 0.573 nan 8.270 nan 0.000 0.443 37 L N 4.497 125.720 121.223 0.000 0.000 2.264 37 L HA 0.263 4.603 4.340 0.000 0.000 0.287 37 L C -0.519 176.365 176.870 0.023 0.000 1.039 37 L CA -0.652 54.193 54.840 0.009 0.000 0.829 37 L CB 1.429 43.485 42.059 -0.004 0.000 1.211 37 L HN 0.556 nan 8.230 nan 0.000 0.427 38 D N 2.448 122.871 120.400 0.039 0.000 2.348 38 D HA 0.044 4.684 4.640 0.000 0.000 0.259 38 D C 0.892 177.207 176.300 0.025 0.000 1.296 38 D CA 0.228 54.250 54.000 0.036 0.000 0.931 38 D CB 1.185 42.015 40.800 0.049 0.000 1.067 38 D HN 0.467 nan 8.370 nan 0.000 0.503 39 T N 1.189 115.755 114.554 0.019 0.000 3.163 39 T HA -0.023 4.328 4.350 0.000 0.000 0.252 39 T C 1.449 176.157 174.700 0.013 0.000 1.056 39 T CA -0.080 62.029 62.100 0.014 0.000 0.947 39 T CB 0.490 69.366 68.868 0.014 0.000 1.016 39 T HN 0.293 nan 8.240 nan 0.000 0.554 40 E N 1.758 121.968 120.200 0.016 0.000 2.206 40 E HA -0.033 4.317 4.350 0.000 0.000 0.195 40 E C 2.162 178.771 176.600 0.015 0.000 0.935 40 E CA 1.175 57.584 56.400 0.014 0.000 0.875 40 E CB -0.158 29.550 29.700 0.015 0.000 0.841 40 E HN 0.403 nan 8.360 nan 0.000 0.477 41 T N -2.619 111.946 114.554 0.020 0.000 3.046 41 T HA 0.221 4.571 4.350 0.000 0.000 0.242 41 T C 1.453 176.167 174.700 0.023 0.000 1.018 41 T CA 0.355 62.468 62.100 0.022 0.000 1.131 41 T CB 0.072 68.957 68.868 0.029 0.000 0.904 41 T HN -0.050 nan 8.240 nan 0.000 0.459 42 E N 0.342 120.557 120.200 0.026 0.000 2.489 42 E HA 0.381 4.731 4.350 0.000 0.000 0.208 42 E C 1.265 177.866 176.600 0.003 0.000 0.814 42 E CA 0.839 57.253 56.400 0.024 0.000 1.348 42 E CB 1.059 30.790 29.700 0.051 0.000 1.334 42 E HN 0.615 nan 8.360 nan 0.000 0.672 43 G N 1.182 109.982 108.800 -0.001 0.000 2.553 43 G HA2 -0.300 3.660 3.960 0.000 0.000 0.242 43 G HA3 -0.300 3.660 3.960 0.000 0.000 0.242 43 G C -0.119 174.753 174.900 -0.046 0.000 1.277 43 G CA -0.188 44.900 45.100 -0.020 0.000 0.910 43 G HN 0.082 nan 8.290 nan 0.000 0.576 44 V N 3.448 123.324 119.914 -0.064 0.000 2.446 44 V HA 0.342 4.462 4.120 0.000 0.000 0.276 44 V C -1.222 174.783 176.094 -0.148 0.000 1.030 44 V CA -0.225 62.015 62.300 -0.099 0.000 1.033 44 V CB 0.694 32.466 31.823 -0.085 0.000 0.993 44 V HN 0.621 nan 8.190 nan 0.000 0.477 45 P HA 0.087 nan 4.420 nan 0.000 0.265 45 P C 0.944 178.092 177.300 -0.253 0.000 1.187 45 P CA 0.195 63.045 63.100 -0.417 0.000 0.766 45 P CB 0.522 31.589 31.700 -1.055 0.000 0.820 46 S N 0.901 116.502 115.700 -0.164 0.000 2.400 46 S HA -0.147 4.323 4.470 0.000 0.000 0.232 46 S C 1.749 176.312 174.600 -0.062 0.000 1.025 46 S CA 1.845 60.001 58.200 -0.074 0.000 0.993 46 S CB -0.793 62.397 63.200 -0.017 0.000 0.808 46 S HN 0.591 nan 8.310 nan 0.000 0.478 47 T N 2.301 116.799 114.554 -0.094 0.000 2.708 47 T HA -0.047 4.303 4.350 0.000 0.000 0.266 47 T C 2.188 176.870 174.700 -0.029 0.000 1.037 47 T CA 1.270 63.350 62.100 -0.034 0.000 1.146 47 T CB -0.492 68.376 68.868 0.001 0.000 0.865 47 T HN 0.495 nan 8.240 nan 0.000 0.435 48 A N 1.141 123.906 122.820 -0.091 0.000 1.873 48 A HA 0.004 4.324 4.320 0.000 0.000 0.215 48 A C 2.305 179.874 177.584 -0.025 0.000 1.186 48 A CA 1.128 53.137 52.037 -0.046 0.000 0.616 48 A CB -0.807 18.139 19.000 -0.090 0.000 0.823 48 A HN 0.499 nan 8.150 nan 0.000 0.442 49 I N -0.843 119.698 120.570 -0.047 0.000 2.151 49 I HA -0.320 3.850 4.170 0.000 0.000 0.243 49 I C 2.866 178.980 176.117 -0.005 0.000 1.080 49 I CA 1.681 62.962 61.300 -0.031 0.000 1.339 49 I CB -0.337 37.639 38.000 -0.040 0.000 1.039 49 I HN 0.338 nan 8.210 nan 0.000 0.409 50 R N 0.178 120.684 120.500 0.009 0.000 2.073 50 R HA -0.167 4.174 4.340 0.000 0.000 0.229 50 R C 2.247 178.583 176.300 0.060 0.000 1.120 50 R CA 1.305 57.426 56.100 0.036 0.000 0.967 50 R CB -0.308 30.019 30.300 0.045 0.000 0.862 50 R HN 0.405 nan 8.270 nan 0.000 0.436 51 E N 1.146 121.390 120.200 0.074 0.000 2.051 51 E HA -0.195 4.155 4.350 0.000 0.000 0.192 51 E C 1.923 178.565 176.600 0.070 0.000 0.991 51 E CA 1.212 57.682 56.400 0.117 0.000 0.799 51 E CB -0.005 29.782 29.700 0.144 0.000 0.748 51 E HN 0.247 nan 8.360 nan 0.000 0.449 52 I N 0.988 121.583 120.570 0.041 0.000 2.113 52 I HA -0.281 3.889 4.170 0.000 0.000 0.238 52 I C 2.793 178.906 176.117 -0.007 0.000 1.070 52 I CA 1.447 62.750 61.300 0.005 0.000 1.332 52 I CB -0.460 37.536 38.000 -0.006 0.000 1.044 52 I HN 0.230 nan 8.210 nan 0.000 0.402 53 S N 1.186 116.886 115.700 0.000 0.000 2.382 53 S HA -0.122 4.348 4.470 0.000 0.000 0.228 53 S C 1.952 176.554 174.600 0.002 0.000 1.027 53 S CA 1.035 59.235 58.200 -0.001 0.000 0.991 53 S CB -0.773 62.427 63.200 0.000 0.000 0.823 53 S HN 0.402 nan 8.310 nan 0.000 0.469 54 L N -0.346 120.884 121.223 0.010 0.000 2.162 54 L HA 0.154 4.494 4.340 0.000 0.000 0.205 54 L C 2.530 179.366 176.870 -0.056 0.000 1.086 54 L CA 0.395 55.242 54.840 0.013 0.000 0.778 54 L CB -0.440 41.663 42.059 0.074 0.000 0.928 54 L HN 0.280 nan 8.230 nan 0.000 0.446 55 L N 0.912 122.065 121.223 -0.117 0.000 2.109 55 L HA -0.168 4.172 4.340 0.000 0.000 0.207 55 L C 2.556 179.360 176.870 -0.110 0.000 1.086 55 L CA 1.698 56.401 54.840 -0.229 0.000 0.760 55 L CB -0.614 41.315 42.059 -0.217 0.000 0.910 55 L HN 0.288 nan 8.230 nan 0.000 0.437 56 K N -1.063 119.304 120.400 -0.056 0.000 2.442 56 K HA -0.125 4.195 4.320 0.000 0.000 0.198 56 K C 1.178 177.782 176.600 0.008 0.000 1.042 56 K CA 1.283 57.554 56.287 -0.026 0.000 0.958 56 K CB -0.277 32.211 32.500 -0.021 0.000 0.766 56 K HN 0.421 nan 8.250 nan 0.000 0.474 57 E N 0.842 121.054 120.200 0.020 0.000 2.478 57 E HA 0.085 4.435 4.350 0.000 0.000 0.194 57 E C -0.034 176.641 176.600 0.126 0.000 1.045 57 E CA 0.121 56.568 56.400 0.079 0.000 0.868 57 E CB 0.203 29.955 29.700 0.087 0.000 0.885 57 E HN 0.309 nan 8.360 nan 0.000 0.505 58 L N 2.247 123.506 121.223 0.059 0.000 2.506 58 L HA 0.243 4.583 4.340 0.000 0.000 0.247 58 L C -0.164 176.735 176.870 0.049 0.000 1.141 58 L CA -0.387 54.514 54.840 0.101 0.000 0.973 58 L CB 0.417 42.461 42.059 -0.025 0.000 1.319 58 L HN -0.020 nan 8.230 nan 0.000 0.455 59 N N 2.941 121.692 118.700 0.085 0.000 2.437 59 N HA 0.189 4.929 4.740 0.000 0.000 0.243 59 N C -1.312 174.041 175.510 -0.262 0.000 1.041 59 N CA -0.064 52.959 53.050 -0.046 0.000 0.940 59 N CB 0.675 39.161 38.487 -0.003 0.000 1.133 59 N HN 0.506 nan 8.380 nan 0.000 0.506 60 H N 3.874 122.690 119.070 -0.424 0.000 3.079 60 H HA 0.228 4.784 4.556 0.000 0.000 0.356 60 H C -2.194 172.943 175.328 -0.317 0.000 1.221 60 H CA -1.092 54.595 56.048 -0.602 0.000 1.185 60 H CB 2.582 31.752 29.762 -0.986 0.000 1.882 60 H HN 0.343 nan 8.280 nan 0.000 0.543 61 P HA -0.031 nan 4.420 nan 0.000 0.225 61 P C -0.006 177.222 177.300 -0.121 0.000 1.148 61 P CA 1.002 63.924 63.100 -0.295 0.000 0.779 61 P CB 0.303 31.804 31.700 -0.332 0.000 0.780 62 N N -0.573 118.157 118.700 0.050 0.000 2.273 62 N HA 0.246 4.986 4.740 0.000 0.000 0.231 62 N C -0.112 175.436 175.510 0.064 0.000 1.134 62 N CA -0.105 52.991 53.050 0.076 0.000 0.856 62 N CB 0.207 38.750 38.487 0.093 0.000 1.068 62 N HN 0.149 nan 8.380 nan 0.000 0.510 63 I N 0.822 121.426 120.570 0.057 0.000 2.499 63 I HA 0.237 4.407 4.170 0.000 0.000 0.288 63 I C -0.286 175.845 176.117 0.023 0.000 1.048 63 I CA -1.164 60.173 61.300 0.062 0.000 1.062 63 I CB 2.284 40.310 38.000 0.043 0.000 1.238 63 I HN -0.239 nan 8.210 nan 0.000 0.426 64 V N 6.326 126.269 119.914 0.048 0.000 2.557 64 V HA -0.022 4.098 4.120 0.000 0.000 0.301 64 V C 0.764 176.913 176.094 0.093 0.000 1.026 64 V CA -0.047 62.278 62.300 0.043 0.000 1.137 64 V CB -0.170 31.657 31.823 0.007 0.000 0.917 64 V HN 0.626 nan 8.190 nan 0.000 0.484 65 K N 3.901 124.355 120.400 0.091 0.000 2.379 65 K HA 0.234 4.554 4.320 0.000 0.000 0.284 65 K C -0.378 176.314 176.600 0.154 0.000 1.044 65 K CA -0.616 55.718 56.287 0.078 0.000 0.974 65 K CB 0.929 33.448 32.500 0.031 0.000 0.962 65 K HN 0.449 nan 8.250 nan 0.000 0.474 66 L N 5.490 126.742 121.223 0.048 0.000 2.315 66 L HA 0.090 4.430 4.340 0.000 0.000 0.283 66 L C 0.576 177.362 176.870 -0.140 0.000 1.089 66 L CA 0.480 55.212 54.840 -0.180 0.000 0.833 66 L CB 0.430 42.360 42.059 -0.215 0.000 1.170 66 L HN 0.692 nan 8.230 nan 0.000 0.442 67 L N 2.910 124.037 121.223 -0.159 0.000 2.298 67 L HA 0.320 4.660 4.340 0.000 0.000 0.209 67 L C 0.020 176.846 176.870 -0.073 0.000 1.084 67 L CA 0.320 55.118 54.840 -0.071 0.000 0.816 67 L CB 0.017 42.065 42.059 -0.018 0.000 0.967 67 L HN 0.648 nan 8.230 nan 0.000 0.460 68 D N -2.032 118.290 120.400 -0.129 0.000 2.683 68 D HA 0.337 4.977 4.640 0.000 0.000 0.246 68 D C -1.522 174.705 176.300 -0.121 0.000 1.238 68 D CA -0.192 53.757 54.000 -0.085 0.000 0.759 68 D CB 2.548 43.337 40.800 -0.019 0.000 1.349 68 D HN -0.355 nan 8.370 nan 0.000 0.426 69 V N 2.648 122.524 119.914 -0.063 0.000 2.409 69 V HA 0.472 4.592 4.120 0.000 0.000 0.290 69 V C -0.085 175.988 176.094 -0.036 0.000 1.017 69 V CA -0.570 61.715 62.300 -0.025 0.000 0.841 69 V CB 1.378 33.229 31.823 0.046 0.000 1.003 69 V HN 0.433 nan 8.190 nan 0.000 0.426 70 I N 5.931 126.500 120.570 -0.001 0.000 2.310 70 I HA 0.334 4.504 4.170 0.000 0.000 0.287 70 I C -0.128 176.019 176.117 0.051 0.000 1.073 70 I CA -0.297 60.988 61.300 -0.025 0.000 1.216 70 I CB 0.257 38.282 38.000 0.041 0.000 1.415 70 I HN 0.795 nan 8.210 nan 0.000 0.480 71 H N 2.961 122.070 119.070 0.065 0.000 2.541 71 H HA 0.778 5.334 4.556 0.000 0.000 0.316 71 H C -0.006 175.351 175.328 0.049 0.000 1.043 71 H CA -0.860 55.217 56.048 0.047 0.000 1.232 71 H CB 1.046 30.817 29.762 0.016 0.000 1.406 71 H HN 0.491 nan 8.280 nan 0.000 0.469 72 T N -0.183 114.477 114.554 0.176 0.000 2.565 72 T HA 0.199 4.549 4.350 0.000 0.000 0.266 72 T C 1.218 175.977 174.700 0.098 0.000 0.905 72 T CA -0.261 61.913 62.100 0.124 0.000 1.122 72 T CB 0.750 69.682 68.868 0.106 0.000 1.437 72 T HN 0.712 nan 8.240 nan 0.000 0.506 73 E N 1.652 121.897 120.200 0.076 0.000 2.054 73 E HA -0.295 4.055 4.350 0.000 0.000 0.225 73 E C 0.728 177.356 176.600 0.046 0.000 1.048 73 E CA 2.062 58.496 56.400 0.056 0.000 0.899 73 E CB -0.634 29.097 29.700 0.051 0.000 0.801 73 E HN 0.694 nan 8.360 nan 0.000 0.495 74 N N 0.619 119.347 118.700 0.046 0.000 2.232 74 N HA 0.200 4.940 4.740 0.000 0.000 0.240 74 N C -0.900 174.617 175.510 0.013 0.000 1.307 74 N CA -0.068 52.999 53.050 0.029 0.000 0.859 74 N CB 1.277 39.782 38.487 0.029 0.000 1.260 74 N HN 0.126 nan 8.380 nan 0.000 0.501 75 K N 0.943 121.353 120.400 0.016 0.000 2.464 75 K HA 0.490 4.810 4.320 0.000 0.000 0.253 75 K C -1.294 175.268 176.600 -0.064 0.000 0.933 75 K CA -0.469 55.777 56.287 -0.068 0.000 0.801 75 K CB 3.001 35.486 32.500 -0.025 0.000 1.271 75 K HN -0.101 nan 8.250 nan 0.000 0.430 76 L N 3.449 124.557 121.223 -0.191 0.000 2.376 76 L HA 0.491 4.831 4.340 0.000 0.000 0.275 76 L C -1.681 175.047 176.870 -0.237 0.000 0.987 76 L CA -0.826 53.959 54.840 -0.092 0.000 0.828 76 L CB 0.909 42.942 42.059 -0.043 0.000 1.249 76 L HN 0.644 nan 8.230 nan 0.000 0.409 77 Y N 4.701 125.006 120.300 0.010 0.000 2.352 77 Y HA 0.490 5.040 4.550 0.000 0.000 0.339 77 Y C -0.194 175.665 175.900 -0.069 0.000 0.992 77 Y CA -0.703 57.385 58.100 -0.020 0.000 1.100 77 Y CB 1.829 40.251 38.460 -0.063 0.000 1.192 77 Y HN 0.301 nan 8.280 nan 0.000 0.458 78 L N 4.533 125.793 121.223 0.063 0.000 2.282 78 L HA 0.587 4.927 4.340 0.000 0.000 0.288 78 L C -0.799 175.915 176.870 -0.260 0.000 1.033 78 L CA -1.120 53.621 54.840 -0.165 0.000 0.807 78 L CB 1.229 43.175 42.059 -0.189 0.000 1.209 78 L HN 0.316 nan 8.230 nan 0.000 0.423 79 V N 3.708 123.382 119.914 -0.401 0.000 2.370 79 V HA 0.450 4.570 4.120 0.000 0.000 0.279 79 V C -0.291 175.560 176.094 -0.405 0.000 1.029 79 V CA -0.238 61.882 62.300 -0.299 0.000 0.870 79 V CB 1.156 32.841 31.823 -0.230 0.000 0.984 79 V HN 0.416 nan 8.190 nan 0.000 0.451 80 F N 1.887 121.842 119.950 0.010 0.000 2.579 80 F HA 0.492 5.019 4.527 0.000 0.000 0.324 80 F C 0.706 176.534 175.800 0.048 0.000 1.058 80 F CA -1.075 56.940 58.000 0.024 0.000 0.944 80 F CB 1.372 40.388 39.000 0.027 0.000 1.245 80 F HN 0.625 nan 8.300 nan 0.000 0.477 81 E N 0.904 121.248 120.200 0.240 0.000 2.437 81 E HA 0.052 4.402 4.350 0.000 0.000 0.263 81 E C -1.289 175.421 176.600 0.183 0.000 1.030 81 E CA -0.253 56.247 56.400 0.166 0.000 0.934 81 E CB 0.764 30.517 29.700 0.087 0.000 0.943 81 E HN 0.521 nan 8.360 nan 0.000 0.444 82 F N 2.915 122.865 119.950 -0.001 0.000 2.410 82 F HA 0.385 4.912 4.527 0.000 0.000 0.349 82 F C -1.107 174.587 175.800 -0.177 0.000 1.117 82 F CA -0.781 57.187 58.000 -0.053 0.000 1.104 82 F CB 0.595 39.577 39.000 -0.031 0.000 1.122 82 F HN 0.391 nan 8.300 nan 0.000 0.483 83 L N 4.978 125.675 121.223 -0.876 0.000 2.271 83 L HA 0.397 4.737 4.340 0.000 0.000 0.265 83 L C 0.379 176.530 176.870 -1.198 0.000 1.013 83 L CA -0.412 53.900 54.840 -0.880 0.000 0.820 83 L CB 1.601 43.379 42.059 -0.469 0.000 1.352 83 L HN 0.676 nan 8.230 nan 0.000 0.443 84 H N -1.475 117.317 119.070 -0.463 0.000 2.516 84 H HA 0.202 4.758 4.556 0.000 0.000 0.284 84 H C -0.309 174.896 175.328 -0.205 0.000 0.999 84 H CA 0.302 56.165 56.048 -0.307 0.000 1.303 84 H CB 0.607 30.298 29.762 -0.119 0.000 1.452 84 H HN 0.529 nan 8.280 nan 0.000 0.530 85 Q N 0.585 120.328 119.800 -0.094 0.000 2.804 85 Q HA 0.175 4.515 4.340 0.000 0.000 0.302 85 Q C -1.835 174.102 176.000 -0.104 0.000 0.885 85 Q CA -1.041 54.718 55.803 -0.074 0.000 0.759 85 Q CB 1.596 30.337 28.738 0.005 0.000 1.465 85 Q HN 0.127 nan 8.270 nan 0.000 0.432 86 D N 0.099 120.458 120.400 -0.068 0.000 2.388 86 D HA 0.178 4.818 4.640 0.000 0.000 0.254 86 D C 0.636 176.926 176.300 -0.017 0.000 1.111 86 D CA -0.795 53.159 54.000 -0.075 0.000 0.993 86 D CB 0.893 41.651 40.800 -0.070 0.000 1.118 86 D HN 0.591 nan 8.370 nan 0.000 0.502 87 L N -0.157 121.045 121.223 -0.035 0.000 2.201 87 L HA -0.104 4.236 4.340 0.000 0.000 0.212 87 L C 2.228 179.170 176.870 0.121 0.000 1.105 87 L CA 1.153 56.025 54.840 0.054 0.000 0.775 87 L CB -0.228 41.817 42.059 -0.023 0.000 0.913 87 L HN 0.601 nan 8.230 nan 0.000 0.440 88 K N 0.438 120.871 120.400 0.054 0.000 2.002 88 K HA -0.239 4.081 4.320 0.000 0.000 0.209 88 K C 2.060 178.700 176.600 0.065 0.000 1.048 88 K CA 1.608 57.928 56.287 0.056 0.000 0.930 88 K CB 0.047 32.563 32.500 0.026 0.000 0.714 88 K HN 0.166 nan 8.250 nan 0.000 0.438 89 K N -0.249 120.190 120.400 0.065 0.000 2.097 89 K HA -0.138 4.182 4.320 0.000 0.000 0.206 89 K C 1.925 178.586 176.600 0.103 0.000 1.049 89 K CA 1.401 57.727 56.287 0.064 0.000 0.933 89 K CB -0.255 32.276 32.500 0.052 0.000 0.717 89 K HN 0.131 nan 8.250 nan 0.000 0.442 90 F N 1.375 121.323 119.950 -0.003 0.000 2.134 90 F HA -0.141 4.386 4.527 0.000 0.000 0.299 90 F C 1.918 177.734 175.800 0.027 0.000 1.097 90 F CA 1.440 59.447 58.000 0.011 0.000 1.264 90 F CB -0.135 38.889 39.000 0.041 0.000 1.001 90 F HN -0.072 nan 8.300 nan 0.000 0.479 91 M N 0.056 119.626 119.600 -0.049 0.000 2.086 91 M HA -0.232 4.248 4.480 0.000 0.000 0.261 91 M C 1.780 178.004 176.300 -0.125 0.000 1.067 91 M CA 2.007 57.233 55.300 -0.124 0.000 1.116 91 M CB -0.547 32.062 32.600 0.017 0.000 1.348 91 M HN 0.013 nan 8.290 nan 0.000 0.407 92 D N 0.497 120.863 120.400 -0.056 0.000 2.123 92 D HA -0.121 4.519 4.640 0.000 0.000 0.196 92 D C 1.936 178.189 176.300 -0.079 0.000 0.992 92 D CA 1.699 55.673 54.000 -0.045 0.000 0.833 92 D CB -0.359 40.435 40.800 -0.010 0.000 0.954 92 D HN 0.372 nan 8.370 nan 0.000 0.455 93 A N 0.236 122.993 122.820 -0.106 0.000 2.015 93 A HA -0.068 4.252 4.320 0.000 0.000 0.219 93 A C 1.970 179.445 177.584 -0.182 0.000 1.163 93 A CA 1.147 53.109 52.037 -0.125 0.000 0.646 93 A CB -0.113 18.822 19.000 -0.109 0.000 0.806 93 A HN 0.147 nan 8.150 nan 0.000 0.448 94 S N -0.291 115.242 115.700 -0.278 0.000 2.614 94 S HA 0.425 4.895 4.470 0.000 0.000 0.230 94 S C 1.603 176.109 174.600 -0.156 0.000 0.952 94 S CA 0.287 58.322 58.200 -0.274 0.000 0.949 94 S CB 0.277 63.183 63.200 -0.490 0.000 0.786 94 S HN 0.700 nan 8.310 nan 0.000 0.478 95 A N 1.347 124.101 122.820 -0.110 0.000 1.930 95 A HA 0.048 4.368 4.320 0.000 0.000 0.217 95 A C 1.545 179.097 177.584 -0.054 0.000 1.175 95 A CA 0.997 52.991 52.037 -0.072 0.000 0.627 95 A CB -0.332 18.638 19.000 -0.051 0.000 0.815 95 A HN 0.471 nan 8.150 nan 0.000 0.443 96 L N 0.772 121.968 121.223 -0.046 0.000 2.779 96 L HA 0.230 4.570 4.340 0.000 0.000 0.239 96 L C 0.722 177.576 176.870 -0.026 0.000 1.245 96 L CA 1.572 56.394 54.840 -0.030 0.000 1.064 96 L CB -0.449 41.599 42.059 -0.018 0.000 1.350 96 L HN 0.481 nan 8.230 nan 0.000 0.455 97 T N -5.105 109.427 114.554 -0.036 0.000 3.414 97 T HA 0.322 4.672 4.350 0.000 0.000 0.271 97 T C 0.753 175.431 174.700 -0.035 0.000 0.866 97 T CA -0.046 62.037 62.100 -0.028 0.000 0.784 97 T CB -0.819 68.041 68.868 -0.013 0.000 1.231 97 T HN 0.736 nan 8.240 nan 0.000 0.797 98 G N 1.915 110.681 108.800 -0.058 0.000 2.825 98 G HA2 -0.058 3.902 3.960 0.000 0.000 0.684 98 G HA3 -0.058 3.902 3.960 0.000 0.000 0.684 98 G C -0.462 174.399 174.900 -0.066 0.000 1.528 98 G CA -0.530 44.535 45.100 -0.059 0.000 0.963 98 G HN 0.780 nan 8.290 nan 0.000 0.577 99 I N 2.629 123.165 120.570 -0.058 0.000 2.471 99 I HA 0.207 4.377 4.170 0.000 0.000 0.286 99 I C -1.443 174.696 176.117 0.035 0.000 1.079 99 I CA -1.511 59.789 61.300 0.000 0.000 1.398 99 I CB 0.884 38.939 38.000 0.092 0.000 1.403 99 I HN 0.272 nan 8.210 nan 0.000 0.530 100 P HA -0.072 nan 4.420 nan 0.000 0.267 100 P C 0.527 177.848 177.300 0.035 0.000 1.200 100 P CA -0.310 62.807 63.100 0.028 0.000 0.772 100 P CB 0.614 32.326 31.700 0.021 0.000 0.855 101 L N 5.989 127.237 121.223 0.041 0.000 2.083 101 L HA -0.054 4.287 4.340 0.000 0.000 0.209 101 L C -0.989 175.902 176.870 0.036 0.000 1.083 101 L CA 2.347 57.231 54.840 0.073 0.000 0.752 101 L CB -2.074 40.034 42.059 0.082 0.000 0.899 101 L HN 0.372 nan 8.230 nan 0.000 0.433 102 P HA -0.162 nan 4.420 nan 0.000 0.218 102 P C 1.900 179.155 177.300 -0.075 0.000 1.148 102 P CA 1.087 64.154 63.100 -0.055 0.000 0.822 102 P CB -0.066 31.601 31.700 -0.056 0.000 0.784 103 L N -1.005 120.161 121.223 -0.095 0.000 2.109 103 L HA -0.035 4.306 4.340 0.000 0.000 0.207 103 L C 2.119 178.828 176.870 -0.269 0.000 1.086 103 L CA 1.484 56.174 54.840 -0.250 0.000 0.760 103 L CB -1.040 40.869 42.059 -0.251 0.000 0.910 103 L HN -0.146 nan 8.230 nan 0.000 0.437 104 I N -0.406 120.149 120.570 -0.026 0.000 2.179 104 I HA -0.335 3.835 4.170 0.000 0.000 0.242 104 I C 2.553 178.789 176.117 0.198 0.000 1.088 104 I CA 1.621 63.012 61.300 0.152 0.000 1.357 104 I CB -0.401 37.755 38.000 0.260 0.000 1.051 104 I HN 0.280 nan 8.210 nan 0.000 0.409 105 K N 0.554 121.047 120.400 0.156 0.000 2.032 105 K HA -0.234 4.086 4.320 0.000 0.000 0.209 105 K C 2.388 179.132 176.600 0.240 0.000 1.048 105 K CA 1.917 58.310 56.287 0.176 0.000 0.927 105 K CB -0.174 32.255 32.500 -0.118 0.000 0.712 105 K HN 0.160 nan 8.250 nan 0.000 0.441 106 S N -0.470 115.284 115.700 0.089 0.000 2.359 106 S HA -0.190 4.280 4.470 0.000 0.000 0.223 106 S C 1.974 176.730 174.600 0.261 0.000 1.039 106 S CA 1.271 59.535 58.200 0.107 0.000 1.042 106 S CB -0.434 62.750 63.200 -0.026 0.000 0.915 106 S HN 0.405 nan 8.310 nan 0.000 0.439 107 Y N 1.037 121.405 120.300 0.114 0.000 2.181 107 Y HA 0.015 4.565 4.550 0.000 0.000 0.288 107 Y C 2.328 178.269 175.900 0.069 0.000 1.146 107 Y CA 0.647 58.793 58.100 0.076 0.000 1.164 107 Y CB -1.269 37.238 38.460 0.079 0.000 0.982 107 Y HN 0.318 nan 8.280 nan 0.000 0.515 108 L N -0.933 120.456 121.223 0.276 0.000 2.056 108 L HA -0.191 4.149 4.340 0.000 0.000 0.207 108 L C 2.245 179.172 176.870 0.095 0.000 1.078 108 L CA 1.427 56.364 54.840 0.161 0.000 0.749 108 L CB -1.085 41.027 42.059 0.087 0.000 0.901 108 L HN 0.114 nan 8.230 nan 0.000 0.433 109 F N 0.252 120.141 119.950 -0.101 0.000 2.095 109 F HA -0.268 4.259 4.527 0.000 0.000 0.298 109 F C 2.485 178.138 175.800 -0.246 0.000 1.104 109 F CA 2.080 59.780 58.000 -0.500 0.000 1.232 109 F CB -0.323 38.397 39.000 -0.468 0.000 0.987 109 F HN 0.221 nan 8.300 nan 0.000 0.475 110 Q N -0.026 119.759 119.800 -0.025 0.000 2.079 110 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 110 Q C 2.345 178.274 176.000 -0.119 0.000 0.974 110 Q CA 1.767 57.528 55.803 -0.071 0.000 0.840 110 Q CB -0.315 28.456 28.738 0.056 0.000 0.898 110 Q HN 0.459 nan 8.270 nan 0.000 0.430 111 L N 0.275 121.443 121.223 -0.091 0.000 2.083 111 L HA -0.203 4.137 4.340 0.000 0.000 0.209 111 L C 2.237 179.013 176.870 -0.157 0.000 1.083 111 L CA 0.924 55.693 54.840 -0.118 0.000 0.752 111 L CB -0.320 41.687 42.059 -0.087 0.000 0.899 111 L HN 0.240 nan 8.230 nan 0.000 0.433 112 L N -0.987 120.126 121.223 -0.183 0.000 2.093 112 L HA -0.220 4.120 4.340 0.000 0.000 0.208 112 L C 2.656 179.378 176.870 -0.246 0.000 1.085 112 L CA 1.178 55.898 54.840 -0.199 0.000 0.755 112 L CB -0.396 41.533 42.059 -0.216 0.000 0.904 112 L HN 0.324 nan 8.230 nan 0.000 0.435 113 Q N -0.405 119.201 119.800 -0.322 0.000 2.079 113 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 113 Q C 2.325 178.137 176.000 -0.313 0.000 0.974 113 Q CA 1.434 57.075 55.803 -0.270 0.000 0.840 113 Q CB -0.389 28.205 28.738 -0.239 0.000 0.898 113 Q HN 0.593 nan 8.270 nan 0.000 0.430 114 G N 0.970 109.611 108.800 -0.265 0.000 2.446 114 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 114 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 114 G C 1.370 176.121 174.900 -0.248 0.000 1.168 114 G CA 0.457 45.374 45.100 -0.304 0.000 0.771 114 G HN 0.215 nan 8.290 nan 0.000 0.551 115 L N 0.408 121.487 121.223 -0.241 0.000 2.056 115 L HA -0.013 4.327 4.340 0.000 0.000 0.207 115 L C 3.386 180.021 176.870 -0.391 0.000 1.078 115 L CA 1.175 55.810 54.840 -0.341 0.000 0.749 115 L CB -0.378 41.496 42.059 -0.309 0.000 0.901 115 L HN 0.342 nan 8.230 nan 0.000 0.433 116 A N -0.437 122.260 122.820 -0.205 0.000 1.908 116 A HA -0.310 4.010 4.320 0.000 0.000 0.218 116 A C 2.087 179.662 177.584 -0.016 0.000 1.181 116 A CA 1.772 53.770 52.037 -0.065 0.000 0.627 116 A CB -0.883 18.096 19.000 -0.035 0.000 0.818 116 A HN 0.448 nan 8.150 nan 0.000 0.445 117 F N 0.168 119.962 119.950 -0.260 0.000 2.113 117 F HA -0.205 4.322 4.527 0.000 0.000 0.297 117 F C 2.592 178.288 175.800 -0.173 0.000 1.103 117 F CA 1.553 59.392 58.000 -0.268 0.000 1.248 117 F CB -0.563 38.072 39.000 -0.609 0.000 0.999 117 F HN 0.317 nan 8.300 nan 0.000 0.475 118 C N -0.082 119.212 119.300 -0.009 0.000 2.393 118 C HA -0.261 4.199 4.460 0.000 0.000 0.276 118 C C 2.696 177.799 174.990 0.189 0.000 1.215 118 C CA 1.817 60.878 59.018 0.073 0.000 1.743 118 C CB -1.757 26.043 27.740 0.101 0.000 2.044 118 C HN 0.545 nan 8.230 nan 0.000 0.464 119 H N 0.651 119.819 119.070 0.163 0.000 2.357 119 H HA -0.119 4.437 4.556 0.000 0.000 0.301 119 H C 2.489 177.921 175.328 0.174 0.000 1.082 119 H CA 1.498 57.702 56.048 0.261 0.000 1.342 119 H CB -0.132 29.753 29.762 0.206 0.000 1.389 119 H HN 0.603 nan 8.280 nan 0.000 0.511 120 S N 0.565 116.385 115.700 0.199 0.000 2.442 120 S HA -0.174 4.296 4.470 0.000 0.000 0.236 120 S C 1.046 175.631 174.600 -0.024 0.000 1.007 120 S CA 1.203 59.446 58.200 0.073 0.000 0.965 120 S CB -0.273 62.944 63.200 0.028 0.000 0.773 120 S HN 0.488 nan 8.310 nan 0.000 0.504 121 H N 2.009 120.949 119.070 -0.216 0.000 2.524 121 H HA 0.392 4.948 4.556 0.000 0.000 0.299 121 H C 0.532 175.725 175.328 -0.226 0.000 1.074 121 H CA 0.048 55.955 56.048 -0.235 0.000 1.115 121 H CB -0.238 29.361 29.762 -0.271 0.000 1.522 121 H HN 0.562 nan 8.280 nan 0.000 0.543 122 R N -1.733 118.611 120.500 -0.260 0.000 3.405 122 R HA -0.150 4.190 4.340 0.000 0.000 0.258 122 R C -1.449 174.542 176.300 -0.514 0.000 1.030 122 R CA 0.569 56.108 56.100 -0.935 0.000 0.691 122 R CB -3.186 26.549 30.300 -0.941 0.000 1.093 122 R HN 0.097 nan 8.270 nan 0.000 0.448 123 V N 1.147 121.143 119.914 0.137 0.000 2.448 123 V HA 0.435 4.555 4.120 0.000 0.000 0.295 123 V C 0.551 177.015 176.094 0.616 0.000 1.025 123 V CA -0.844 61.670 62.300 0.356 0.000 0.859 123 V CB 1.797 33.791 31.823 0.285 0.000 0.988 123 V HN 0.315 nan 8.190 nan 0.000 0.431 124 L N 4.217 125.755 121.223 0.525 0.000 2.275 124 L HA 0.431 4.771 4.340 0.000 0.000 0.288 124 L C 1.415 178.396 176.870 0.186 0.000 1.046 124 L CA -0.478 54.553 54.840 0.318 0.000 0.805 124 L CB 1.084 43.209 42.059 0.111 0.000 1.193 124 L HN 0.768 nan 8.230 nan 0.000 0.426 125 H N 4.780 123.880 119.070 0.050 0.000 2.317 125 H HA 0.002 4.558 4.556 0.000 0.000 0.304 125 H C 0.798 176.038 175.328 -0.147 0.000 1.067 125 H CA 1.526 57.482 56.048 -0.153 0.000 1.352 125 H CB 0.543 30.135 29.762 -0.283 0.000 1.398 125 H HN 0.617 nan 8.280 nan 0.000 0.510 126 R N -0.497 120.022 120.500 0.031 0.000 3.922 126 R HA -0.181 4.159 4.340 0.000 0.000 0.447 126 R C -0.509 175.804 176.300 0.021 0.000 1.035 126 R CA 1.166 57.232 56.100 -0.056 0.000 1.289 126 R CB -1.522 28.626 30.300 -0.253 0.000 1.906 126 R HN 0.346 nan 8.270 nan 0.000 0.540 127 D N 0.229 120.718 120.400 0.149 0.000 3.007 127 D HA 0.211 4.851 4.640 0.000 0.000 0.363 127 D C -0.610 175.789 176.300 0.165 0.000 1.474 127 D CA -0.183 53.888 54.000 0.118 0.000 0.767 127 D CB 0.349 41.138 40.800 -0.018 0.000 1.227 127 D HN 0.102 nan 8.370 nan 0.000 0.471 128 L N 2.219 123.498 121.223 0.094 0.000 2.485 128 L HA 0.240 4.580 4.340 0.000 0.000 0.279 128 L C 0.458 177.197 176.870 -0.218 0.000 1.124 128 L CA 0.355 55.109 54.840 -0.144 0.000 0.888 128 L CB -0.076 41.875 42.059 -0.180 0.000 1.217 128 L HN 0.041 nan 8.230 nan 0.000 0.464 129 K N 2.499 122.732 120.400 -0.279 0.000 2.508 129 K HA 0.526 4.846 4.320 0.000 0.000 0.260 129 K C -2.619 173.784 176.600 -0.327 0.000 0.949 129 K CA -1.906 54.082 56.287 -0.500 0.000 0.834 129 K CB 1.713 34.036 32.500 -0.295 0.000 1.365 129 K HN -0.162 nan 8.250 nan 0.000 0.437 130 P HA -0.298 nan 4.420 nan 0.000 0.217 130 P C 0.989 178.227 177.300 -0.102 0.000 1.148 130 P CA 1.532 64.544 63.100 -0.148 0.000 0.834 130 P CB 0.106 31.777 31.700 -0.048 0.000 0.783 131 Q N -1.664 118.082 119.800 -0.089 0.000 2.432 131 Q HA 0.001 4.341 4.340 0.000 0.000 0.205 131 Q C 0.945 176.892 176.000 -0.088 0.000 0.945 131 Q CA 0.809 56.569 55.803 -0.071 0.000 0.924 131 Q CB -0.566 28.141 28.738 -0.052 0.000 1.016 131 Q HN 0.141 nan 8.270 nan 0.000 0.503 132 N N 0.409 119.045 118.700 -0.105 0.000 2.270 132 N HA 0.230 4.970 4.740 0.000 0.000 0.198 132 N C -0.808 174.620 175.510 -0.138 0.000 1.117 132 N CA 0.252 53.242 53.050 -0.100 0.000 0.845 132 N CB 0.551 39.001 38.487 -0.061 0.000 0.980 132 N HN 0.238 nan 8.380 nan 0.000 0.486 133 L N 1.199 122.327 121.223 -0.157 0.000 2.298 133 L HA 0.469 4.809 4.340 0.000 0.000 0.284 133 L C -0.530 176.225 176.870 -0.192 0.000 1.013 133 L CA -0.496 54.232 54.840 -0.187 0.000 0.824 133 L CB 1.684 43.620 42.059 -0.206 0.000 1.221 133 L HN -0.227 nan 8.230 nan 0.000 0.418 134 L N 5.209 126.311 121.223 -0.202 0.000 2.317 134 L HA 0.644 4.984 4.340 0.000 0.000 0.281 134 L C -0.144 176.573 176.870 -0.255 0.000 1.024 134 L CA -0.664 54.047 54.840 -0.216 0.000 0.810 134 L CB 1.870 43.802 42.059 -0.212 0.000 1.240 134 L HN 0.559 nan 8.230 nan 0.000 0.427 135 I N -0.098 120.317 120.570 -0.258 0.000 2.846 135 I HA 0.670 4.840 4.170 0.000 0.000 0.307 135 I C -0.957 175.072 176.117 -0.146 0.000 1.053 135 I CA -0.725 60.418 61.300 -0.260 0.000 1.050 135 I CB 2.193 39.967 38.000 -0.376 0.000 1.239 135 I HN 0.607 nan 8.210 nan 0.000 0.439 136 N N 0.487 119.156 118.700 -0.050 0.000 2.701 136 N HA 0.355 5.095 4.740 0.000 0.000 0.290 136 N C 0.480 176.085 175.510 0.159 0.000 1.338 136 N CA -0.190 52.970 53.050 0.184 0.000 0.799 136 N CB 0.816 39.362 38.487 0.098 0.000 1.491 136 N HN 0.740 nan 8.380 nan 0.000 0.540 137 T N -3.478 111.193 114.554 0.195 0.000 2.962 137 T HA -0.015 4.335 4.350 0.000 0.000 0.270 137 T C 0.560 175.281 174.700 0.036 0.000 1.088 137 T CA 1.091 63.196 62.100 0.008 0.000 1.127 137 T CB -0.279 68.517 68.868 -0.121 0.000 0.883 137 T HN 0.479 nan 8.240 nan 0.000 0.493 138 E N 1.151 121.392 120.200 0.067 0.000 2.481 138 E HA 0.350 4.700 4.350 0.000 0.000 0.195 138 E C 1.571 178.198 176.600 0.045 0.000 1.047 138 E CA 0.529 56.958 56.400 0.048 0.000 0.867 138 E CB -0.387 29.344 29.700 0.051 0.000 0.858 138 E HN 0.676 nan 8.360 nan 0.000 0.513 139 G N -0.402 108.434 108.800 0.061 0.000 2.134 139 G HA2 -0.190 3.770 3.960 0.000 0.000 0.209 139 G HA3 -0.190 3.770 3.960 0.000 0.000 0.209 139 G C 0.333 175.326 174.900 0.155 0.000 0.993 139 G CA -0.068 45.091 45.100 0.098 0.000 0.669 139 G HN 0.497 nan 8.290 nan 0.000 0.519 140 A N -0.290 122.581 122.820 0.084 0.000 2.316 140 A HA 0.847 5.167 4.320 0.000 0.000 0.284 140 A C 0.024 177.580 177.584 -0.046 0.000 1.115 140 A CA -0.021 52.039 52.037 0.037 0.000 0.812 140 A CB 0.999 19.993 19.000 -0.010 0.000 1.064 140 A HN 1.378 nan 8.150 nan 0.000 0.489 141 I N 0.804 121.314 120.570 -0.101 0.000 2.582 141 I HA 0.540 4.710 4.170 0.000 0.000 0.292 141 I C -0.897 175.121 176.117 -0.163 0.000 1.066 141 I CA -0.578 60.563 61.300 -0.265 0.000 1.053 141 I CB 1.769 39.441 38.000 -0.548 0.000 1.241 141 I HN 0.722 nan 8.210 nan 0.000 0.421 142 K N 7.245 127.545 120.400 -0.167 0.000 2.469 142 K HA 0.540 4.860 4.320 0.000 0.000 0.254 142 K C -1.442 175.098 176.600 -0.100 0.000 0.939 142 K CA -0.879 55.347 56.287 -0.101 0.000 0.812 142 K CB 2.478 34.935 32.500 -0.071 0.000 1.301 142 K HN 0.490 nan 8.250 nan 0.000 0.433 143 L N 1.968 123.164 121.223 -0.045 0.000 2.416 143 L HA 0.440 4.780 4.340 0.000 0.000 0.272 143 L C 0.241 177.202 176.870 0.150 0.000 1.161 143 L CA -0.150 54.663 54.840 -0.046 0.000 0.845 143 L CB 0.694 42.727 42.059 -0.043 0.000 1.119 143 L HN 0.784 nan 8.230 nan 0.000 0.464 144 A N 1.855 124.722 122.820 0.079 0.000 2.475 144 A HA 0.533 4.853 4.320 0.000 0.000 0.281 144 A C -0.568 177.123 177.584 0.180 0.000 1.263 144 A CA -0.446 51.685 52.037 0.156 0.000 0.776 144 A CB 1.142 20.107 19.000 -0.058 0.000 1.347 144 A HN 0.733 nan 8.150 nan 0.000 0.443 145 D N -1.383 119.089 120.400 0.119 0.000 3.278 145 D HA -0.145 4.496 4.640 0.000 0.000 0.233 145 D C -0.781 175.483 176.300 -0.061 0.000 1.149 145 D CA 0.663 54.692 54.000 0.048 0.000 0.957 145 D CB -0.897 39.891 40.800 -0.019 0.000 0.913 145 D HN 0.417 nan 8.370 nan 0.000 0.409 146 F N 0.141 120.039 119.950 -0.087 0.000 2.660 146 F HA 0.310 4.837 4.527 0.000 0.000 0.297 146 F C 2.206 177.936 175.800 -0.116 0.000 1.132 146 F CA 0.226 58.124 58.000 -0.170 0.000 1.372 146 F CB 0.468 39.451 39.000 -0.028 0.000 1.003 146 F HN 0.330 nan 8.300 nan 0.000 0.524 147 G N 0.174 108.992 108.800 0.029 0.000 2.422 147 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 147 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 147 G C 1.526 176.427 174.900 0.002 0.000 1.146 147 G CA 0.568 45.689 45.100 0.035 0.000 0.769 147 G HN 0.389 nan 8.290 nan 0.000 0.547 148 L N 0.730 121.909 121.223 -0.073 0.000 2.592 148 L HA 0.349 4.689 4.340 0.000 0.000 0.227 148 L C 1.708 178.516 176.870 -0.104 0.000 1.127 148 L CA -0.415 54.383 54.840 -0.071 0.000 0.884 148 L CB -0.170 41.836 42.059 -0.088 0.000 1.065 148 L HN 0.215 nan 8.230 nan 0.000 0.457 149 A N 1.015 123.766 122.820 -0.115 0.000 2.425 149 A HA 0.466 4.786 4.320 0.000 0.000 0.242 149 A C 0.131 177.742 177.584 0.046 0.000 1.077 149 A CA 0.152 52.159 52.037 -0.050 0.000 0.781 149 A CB 0.308 19.360 19.000 0.086 0.000 1.020 149 A HN 0.214 nan 8.150 nan 0.000 0.494 150 R N -0.007 120.547 120.500 0.090 0.000 2.604 150 R HA 0.543 4.883 4.340 0.000 0.000 0.281 150 R C -0.643 175.772 176.300 0.192 0.000 1.020 150 R CA -0.342 55.827 56.100 0.115 0.000 0.899 150 R CB 1.938 32.290 30.300 0.087 0.000 1.205 150 R HN 0.919 nan 8.270 nan 0.000 0.450 151 A N 2.712 125.614 122.820 0.136 0.000 2.401 151 A HA 0.415 4.735 4.320 0.000 0.000 0.259 151 A C 0.127 177.804 177.584 0.155 0.000 1.103 151 A CA -0.203 51.887 52.037 0.087 0.000 0.789 151 A CB -0.322 18.686 19.000 0.013 0.000 1.035 151 A HN 0.673 nan 8.150 nan 0.000 0.491 152 F N 1.026 121.001 119.950 0.041 0.000 2.841 152 F HA 0.481 5.008 4.527 0.000 0.000 0.358 152 F C 1.076 176.878 175.800 0.003 0.000 1.261 152 F CA -0.378 57.639 58.000 0.028 0.000 1.233 152 F CB -0.147 38.875 39.000 0.036 0.000 1.008 152 F HN 0.484 nan 8.300 nan 0.000 0.507 153 G N 0.620 109.348 108.800 -0.119 0.000 2.448 153 G HA2 0.007 3.967 3.960 0.000 0.000 0.219 153 G HA3 0.007 3.967 3.960 0.000 0.000 0.219 153 G C 0.323 175.221 174.900 -0.003 0.000 1.127 153 G CA 0.842 45.889 45.100 -0.089 0.000 0.766 153 G HN 0.284 nan 8.290 nan 0.000 0.552 154 V N 1.401 121.334 119.914 0.032 0.000 2.495 154 V HA 0.365 4.485 4.120 0.000 0.000 0.298 154 V C -2.106 174.029 176.094 0.069 0.000 1.031 154 V CA -1.804 60.514 62.300 0.030 0.000 0.871 154 V CB 2.347 34.184 31.823 0.023 0.000 0.988 154 V HN -0.022 nan 8.190 nan 0.000 0.432 155 P HA 0.034 nan 4.420 nan 0.000 0.264 155 P C -0.711 176.662 177.300 0.120 0.000 1.183 155 P CA 0.154 63.216 63.100 -0.064 0.000 0.763 155 P CB 0.277 31.639 31.700 -0.564 0.000 0.807 156 V N 5.319 125.380 119.914 0.246 0.000 2.406 156 V HA 0.209 4.329 4.120 0.000 0.000 0.272 156 V C 0.944 177.313 176.094 0.458 0.000 1.043 156 V CA -0.325 62.172 62.300 0.330 0.000 0.915 156 V CB 0.443 32.453 31.823 0.312 0.000 0.988 156 V HN 0.448 nan 8.190 nan 0.000 0.466 157 R N 2.887 123.593 120.500 0.344 0.000 2.389 157 R HA 0.323 4.663 4.340 0.000 0.000 0.295 157 R C 0.740 177.122 176.300 0.137 0.000 1.075 157 R CA -0.156 56.053 56.100 0.182 0.000 1.005 157 R CB 0.586 30.928 30.300 0.070 0.000 0.987 157 R HN 0.910 nan 8.270 nan 0.000 0.452 158 T N 0.358 114.847 114.554 -0.108 0.000 2.946 158 T HA -0.045 4.305 4.350 0.000 0.000 0.311 158 T C -0.064 174.673 174.700 0.062 0.000 1.063 158 T CA -0.183 61.808 62.100 -0.182 0.000 1.139 158 T CB 0.376 69.019 68.868 -0.375 0.000 0.994 158 T HN 0.282 nan 8.240 nan 0.000 0.547 159 Y N 1.717 122.080 120.300 0.106 0.000 2.354 159 Y HA 0.349 4.899 4.550 0.000 0.000 0.322 159 Y C 2.094 178.040 175.900 0.077 0.000 1.253 159 Y CA -0.796 57.375 58.100 0.118 0.000 1.272 159 Y CB 1.477 40.047 38.460 0.183 0.000 1.255 159 Y HN 1.004 nan 8.280 nan 0.000 0.500 160 T N -0.891 113.967 114.554 0.507 0.000 2.812 160 T HA -0.105 4.245 4.350 0.000 0.000 0.264 160 T C 1.175 175.901 174.700 0.044 0.000 1.042 160 T CA 1.760 63.999 62.100 0.232 0.000 1.140 160 T CB -0.358 68.657 68.868 0.244 0.000 0.870 160 T HN 0.698 nan 8.240 nan 0.000 0.445 161 H N 2.601 121.487 119.070 -0.307 0.000 3.144 161 H HA 0.364 4.920 4.556 0.000 0.000 0.319 161 H C 0.326 175.454 175.328 -0.333 0.000 1.080 161 H CA 1.112 56.841 56.048 -0.531 0.000 1.433 161 H CB -0.105 29.030 29.762 -1.045 0.000 1.687 161 H HN 0.567 nan 8.280 nan 0.000 0.879 162 E N 0.708 120.748 120.200 -0.267 0.000 2.151 162 E HA 0.524 4.874 4.350 0.000 0.000 0.275 162 E C -1.148 175.487 176.600 0.059 0.000 0.936 162 E CA -0.751 55.609 56.400 -0.068 0.000 0.777 162 E CB 2.290 31.946 29.700 -0.073 0.000 1.108 162 E HN 0.253 nan 8.360 nan 0.000 0.401 163 V N 2.073 122.019 119.914 0.054 0.000 3.265 163 V HA 0.192 4.312 4.120 0.000 0.000 0.275 163 V C -1.090 175.053 176.094 0.082 0.000 1.684 163 V CA -1.078 61.277 62.300 0.092 0.000 1.032 163 V CB 1.857 33.779 31.823 0.165 0.000 1.250 163 V HN 0.684 nan 8.190 nan 0.000 0.468 164 V N 2.726 122.700 119.914 0.099 0.000 3.393 164 V HA -0.145 3.975 4.120 0.000 0.000 0.277 164 V C 1.045 177.218 176.094 0.133 0.000 1.257 164 V CA 1.677 64.061 62.300 0.139 0.000 1.316 164 V CB -1.481 30.458 31.823 0.194 0.000 0.755 164 V HN 1.390 nan 8.190 nan 0.000 0.370 165 T N 4.769 119.390 114.554 0.112 0.000 2.902 165 T HA -0.030 4.320 4.350 0.000 0.000 0.317 165 T C 1.013 175.777 174.700 0.106 0.000 1.064 165 T CA 0.469 62.605 62.100 0.060 0.000 1.130 165 T CB 0.179 69.053 68.868 0.010 0.000 1.073 165 T HN 0.627 nan 8.240 nan 0.000 0.524 166 L N 5.028 126.278 121.223 0.045 0.000 2.043 166 L HA -0.038 4.302 4.340 0.000 0.000 0.212 166 L C 1.846 178.854 176.870 0.231 0.000 1.075 166 L CA 1.984 56.897 54.840 0.123 0.000 0.752 166 L CB -0.747 41.386 42.059 0.124 0.000 0.891 166 L HN 0.816 nan 8.230 nan 0.000 0.432 167 W N -1.303 119.922 121.300 -0.125 0.000 2.421 167 W HA -0.158 4.502 4.660 0.000 0.000 0.270 167 W C 1.771 178.061 176.519 -0.381 0.000 1.233 167 W CA 0.683 57.833 57.345 -0.325 0.000 1.226 167 W CB -1.013 28.069 29.460 -0.630 0.000 1.121 167 W HN 0.264 nan 8.180 nan 0.000 0.579 168 Y N -1.040 119.506 120.300 0.409 0.000 2.584 168 Y HA 0.289 4.840 4.550 0.000 0.000 0.254 168 Y C 1.175 177.333 175.900 0.430 0.000 1.177 168 Y CA -0.876 57.459 58.100 0.393 0.000 1.216 168 Y CB -0.486 38.135 38.460 0.267 0.000 1.172 168 Y HN -0.335 nan 8.280 nan 0.000 0.529 169 R N 1.718 122.451 120.500 0.388 0.000 2.438 169 R HA 0.564 4.905 4.340 0.000 0.000 0.287 169 R C 0.082 176.387 176.300 0.008 0.000 1.077 169 R CA -0.162 56.072 56.100 0.223 0.000 1.034 169 R CB 0.499 30.882 30.300 0.138 0.000 0.993 169 R HN 0.237 nan 8.270 nan 0.000 0.459 170 A N 5.956 128.648 122.820 -0.213 0.000 2.322 170 A HA 0.311 4.631 4.320 0.000 0.000 0.269 170 A C -1.654 175.580 177.584 -0.583 0.000 1.094 170 A CA -1.515 49.993 52.037 -0.882 0.000 0.807 170 A CB 0.326 19.032 19.000 -0.490 0.000 1.047 170 A HN 0.684 nan 8.150 nan 0.000 0.487 171 P HA -0.198 nan 4.420 nan 0.000 0.215 171 P C 0.638 178.020 177.300 0.137 0.000 1.153 171 P CA 1.712 64.701 63.100 -0.186 0.000 0.853 171 P CB 0.061 31.757 31.700 -0.006 0.000 0.788 172 E N -0.030 120.277 120.200 0.179 0.000 2.160 172 E HA -0.140 4.210 4.350 0.000 0.000 0.195 172 E C 2.197 178.865 176.600 0.112 0.000 0.991 172 E CA 0.975 57.563 56.400 0.313 0.000 0.810 172 E CB -1.168 28.686 29.700 0.257 0.000 0.742 172 E HN 0.324 nan 8.360 nan 0.000 0.466 173 I N 0.337 120.919 120.570 0.020 0.000 2.233 173 I HA -0.216 3.954 4.170 0.000 0.000 0.243 173 I C 2.141 178.262 176.117 0.008 0.000 1.093 173 I CA 0.877 62.170 61.300 -0.012 0.000 1.380 173 I CB -0.265 37.750 38.000 0.024 0.000 1.067 173 I HN 0.071 nan 8.210 nan 0.000 0.413 174 L N 0.364 121.591 121.223 0.006 0.000 2.079 174 L HA -0.192 4.148 4.340 0.000 0.000 0.210 174 L C 2.120 179.025 176.870 0.058 0.000 1.081 174 L CA 1.293 56.137 54.840 0.006 0.000 0.752 174 L CB -0.397 41.635 42.059 -0.045 0.000 0.896 174 L HN 0.268 nan 8.230 nan 0.000 0.433 175 L N -0.092 121.198 121.223 0.111 0.000 2.645 175 L HA 0.143 4.483 4.340 0.000 0.000 0.235 175 L C 1.210 178.125 176.870 0.075 0.000 1.150 175 L CA 0.333 55.259 54.840 0.143 0.000 0.911 175 L CB -0.641 41.521 42.059 0.173 0.000 1.077 175 L HN 0.479 nan 8.230 nan 0.000 0.438 176 G N 0.496 109.319 108.800 0.038 0.000 2.176 176 G HA2 -0.315 3.645 3.960 0.000 0.000 0.252 176 G HA3 -0.315 3.645 3.960 0.000 0.000 0.252 176 G C 0.515 175.394 174.900 -0.035 0.000 1.024 176 G CA 0.059 45.157 45.100 -0.003 0.000 0.755 176 G HN 0.533 nan 8.290 nan 0.000 0.507 177 C N -1.200 118.084 119.300 -0.027 0.000 2.746 177 C HA 0.527 4.988 4.460 0.000 0.000 0.403 177 C C 1.972 176.873 174.990 -0.148 0.000 1.270 177 C CA 0.514 59.503 59.018 -0.049 0.000 1.978 177 C CB 0.917 28.664 27.740 0.012 0.000 2.724 177 C HN 0.579 nan 8.230 nan 0.000 0.678 178 K N 0.362 120.642 120.400 -0.201 0.000 2.137 178 K HA 0.092 4.412 4.320 0.000 0.000 0.202 178 K C -0.259 176.010 176.600 -0.551 0.000 1.052 178 K CA 0.910 56.949 56.287 -0.413 0.000 0.961 178 K CB 0.032 32.197 32.500 -0.559 0.000 0.741 178 K HN 0.796 nan 8.250 nan 0.000 0.452 179 Y N -0.650 119.596 120.300 -0.090 0.000 2.429 179 Y HA 0.268 4.818 4.550 0.000 0.000 0.342 179 Y C -0.426 175.392 175.900 -0.136 0.000 1.004 179 Y CA -1.331 56.722 58.100 -0.079 0.000 1.075 179 Y CB 0.817 39.277 38.460 -0.001 0.000 1.214 179 Y HN -0.107 nan 8.280 nan 0.000 0.455 180 Y N 1.061 121.466 120.300 0.175 0.000 2.426 180 Y HA 0.337 4.887 4.550 0.000 0.000 0.344 180 Y C 0.931 176.830 175.900 -0.001 0.000 1.256 180 Y CA 0.524 58.666 58.100 0.071 0.000 1.451 180 Y CB 0.871 39.357 38.460 0.043 0.000 1.342 180 Y HN 0.629 nan 8.280 nan 0.000 0.600 181 S N -1.553 114.210 115.700 0.104 0.000 2.732 181 S HA 0.255 4.725 4.470 0.000 0.000 0.293 181 S C 0.684 175.167 174.600 -0.195 0.000 1.159 181 S CA -0.182 57.955 58.200 -0.104 0.000 0.847 181 S CB 1.014 64.176 63.200 -0.063 0.000 1.169 181 S HN 0.714 nan 8.310 nan 0.000 0.501 182 T N -1.325 112.991 114.554 -0.397 0.000 2.962 182 T HA 0.044 4.394 4.350 0.000 0.000 0.270 182 T C 1.986 176.582 174.700 -0.173 0.000 1.088 182 T CA 1.143 62.934 62.100 -0.515 0.000 1.127 182 T CB -0.981 67.329 68.868 -0.931 0.000 0.883 182 T HN 1.041 nan 8.240 nan 0.000 0.493 183 A N 2.043 124.823 122.820 -0.066 0.000 1.978 183 A HA -0.004 4.316 4.320 0.000 0.000 0.220 183 A C 2.702 180.376 177.584 0.150 0.000 1.170 183 A CA 1.893 53.962 52.037 0.053 0.000 0.636 183 A CB -1.204 17.817 19.000 0.036 0.000 0.810 183 A HN 0.852 nan 8.150 nan 0.000 0.448 184 V N -1.960 118.038 119.914 0.140 0.000 2.490 184 V HA -0.210 3.910 4.120 0.000 0.000 0.250 184 V C 1.701 177.952 176.094 0.261 0.000 1.061 184 V CA 2.455 64.884 62.300 0.215 0.000 1.064 184 V CB -0.796 31.168 31.823 0.236 0.000 0.670 184 V HN 0.416 nan 8.190 nan 0.000 0.461 185 D N 0.598 121.128 120.400 0.217 0.000 2.149 185 D HA -0.036 4.604 4.640 0.000 0.000 0.201 185 D C 2.247 178.674 176.300 0.211 0.000 0.972 185 D CA 1.457 55.589 54.000 0.220 0.000 0.835 185 D CB -0.080 40.895 40.800 0.291 0.000 0.966 185 D HN 0.426 nan 8.370 nan 0.000 0.476 186 I N 0.472 121.181 120.570 0.233 0.000 2.315 186 I HA -0.207 3.963 4.170 0.000 0.000 0.248 186 I C 2.383 178.627 176.117 0.212 0.000 1.117 186 I CA 0.665 62.083 61.300 0.196 0.000 1.404 186 I CB -0.938 37.170 38.000 0.181 0.000 1.071 186 I HN 0.270 nan 8.210 nan 0.000 0.419 187 W N 2.249 123.615 121.300 0.111 0.000 2.333 187 W HA -0.252 4.408 4.660 0.000 0.000 0.316 187 W C 2.581 179.202 176.519 0.171 0.000 1.215 187 W CA 2.000 59.422 57.345 0.128 0.000 1.278 187 W CB -0.385 29.145 29.460 0.116 0.000 1.154 187 W HN 0.093 nan 8.180 nan 0.000 0.486 188 S N 1.297 117.229 115.700 0.387 0.000 2.374 188 S HA -0.238 4.232 4.470 0.000 0.000 0.227 188 S C 1.723 176.399 174.600 0.126 0.000 1.037 188 S CA 1.683 60.066 58.200 0.305 0.000 1.024 188 S CB -0.777 62.569 63.200 0.244 0.000 0.861 188 S HN 0.158 nan 8.310 nan 0.000 0.456 189 L N 1.572 122.842 121.223 0.079 0.000 2.093 189 L HA 0.053 4.393 4.340 0.000 0.000 0.208 189 L C 2.462 179.378 176.870 0.077 0.000 1.085 189 L CA 1.517 56.384 54.840 0.045 0.000 0.755 189 L CB -1.367 40.712 42.059 0.034 0.000 0.904 189 L HN 0.364 nan 8.230 nan 0.000 0.435 190 G N -1.409 107.407 108.800 0.026 0.000 2.446 190 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 190 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 190 G C 1.676 176.525 174.900 -0.085 0.000 1.168 190 G CA 1.124 46.212 45.100 -0.019 0.000 0.771 190 G HN 0.485 nan 8.290 nan 0.000 0.551 191 C N 0.314 119.535 119.300 -0.131 0.000 2.429 191 C HA 0.030 4.490 4.460 0.000 0.000 0.277 191 C C 2.859 177.900 174.990 0.085 0.000 1.262 191 C CA 0.554 59.539 59.018 -0.055 0.000 1.733 191 C CB -1.017 26.829 27.740 0.178 0.000 2.010 191 C HN 0.475 nan 8.230 nan 0.000 0.483 192 I N 0.013 120.668 120.570 0.141 0.000 2.252 192 I HA -0.170 4.000 4.170 0.000 0.000 0.245 192 I C 2.445 178.662 176.117 0.167 0.000 1.102 192 I CA 1.317 62.691 61.300 0.123 0.000 1.385 192 I CB -0.566 37.441 38.000 0.010 0.000 1.064 192 I HN 0.241 nan 8.210 nan 0.000 0.414 193 F N 2.404 122.347 119.950 -0.012 0.000 2.046 193 F HA -0.286 4.241 4.527 0.000 0.000 0.297 193 F C 2.509 178.274 175.800 -0.058 0.000 1.123 193 F CA 1.467 59.461 58.000 -0.010 0.000 1.199 193 F CB -1.008 37.971 39.000 -0.034 0.000 0.972 193 F HN 0.043 nan 8.300 nan 0.000 0.474 194 A N -0.065 122.576 122.820 -0.298 0.000 1.917 194 A HA -0.294 4.026 4.320 0.000 0.000 0.219 194 A C 2.293 179.722 177.584 -0.259 0.000 1.182 194 A CA 1.984 53.749 52.037 -0.453 0.000 0.633 194 A CB -1.205 17.492 19.000 -0.504 0.000 0.819 194 A HN 0.618 nan 8.150 nan 0.000 0.448 195 E N -0.805 119.319 120.200 -0.128 0.000 2.110 195 E HA -0.195 4.155 4.350 0.000 0.000 0.193 195 E C 2.072 178.664 176.600 -0.013 0.000 0.988 195 E CA 1.392 57.759 56.400 -0.056 0.000 0.804 195 E CB -0.191 29.544 29.700 0.058 0.000 0.745 195 E HN 0.681 nan 8.360 nan 0.000 0.458 196 M N -0.140 119.490 119.600 0.051 0.000 2.117 196 M HA -0.161 4.319 4.480 0.000 0.000 0.262 196 M C 2.284 178.608 176.300 0.040 0.000 1.065 196 M CA 1.051 56.408 55.300 0.095 0.000 1.114 196 M CB 0.009 32.739 32.600 0.217 0.000 1.361 196 M HN 0.097 nan 8.290 nan 0.000 0.408 197 V N -0.018 119.887 119.914 -0.016 0.000 2.358 197 V HA -0.208 3.912 4.120 0.000 0.000 0.246 197 V C 2.482 178.518 176.094 -0.097 0.000 1.047 197 V CA 2.287 64.547 62.300 -0.066 0.000 1.035 197 V CB -1.221 30.483 31.823 -0.199 0.000 0.658 197 V HN 0.630 nan 8.190 nan 0.000 0.452 198 T N -3.115 111.357 114.554 -0.138 0.000 3.057 198 T HA 0.071 4.422 4.350 0.000 0.000 0.254 198 T C 1.056 175.692 174.700 -0.106 0.000 1.094 198 T CA 0.262 62.277 62.100 -0.142 0.000 1.088 198 T CB -0.040 68.707 68.868 -0.201 0.000 0.934 198 T HN 0.494 nan 8.240 nan 0.000 0.497 199 R N 0.857 121.308 120.500 -0.082 0.000 3.872 199 R HA -0.140 4.200 4.340 0.000 0.000 0.341 199 R C -0.572 175.689 176.300 -0.065 0.000 1.172 199 R CA 0.918 56.981 56.100 -0.061 0.000 0.901 199 R CB -2.284 27.980 30.300 -0.059 0.000 1.422 199 R HN 0.751 nan 8.270 nan 0.000 0.523 200 R N -1.203 119.240 120.500 -0.095 0.000 2.643 200 R HA 0.730 5.070 4.340 0.000 0.000 0.269 200 R C -0.663 175.539 176.300 -0.164 0.000 1.037 200 R CA -0.491 55.539 56.100 -0.116 0.000 0.894 200 R CB 1.322 31.531 30.300 -0.152 0.000 1.238 200 R HN 0.078 nan 8.270 nan 0.000 0.459 201 A N 2.786 125.499 122.820 -0.180 0.000 2.565 201 A HA 0.024 4.344 4.320 0.000 0.000 0.237 201 A C 0.952 178.267 177.584 -0.448 0.000 1.053 201 A CA -0.319 51.543 52.037 -0.292 0.000 0.755 201 A CB 0.090 18.735 19.000 -0.591 0.000 0.980 201 A HN 0.887 nan 8.150 nan 0.000 0.506 202 L N 1.062 121.972 121.223 -0.523 0.000 2.072 202 L HA 0.049 4.389 4.340 0.000 0.000 0.205 202 L C -0.139 176.159 176.870 -0.954 0.000 1.079 202 L CA 1.308 55.639 54.840 -0.849 0.000 0.752 202 L CB -0.093 41.264 42.059 -1.171 0.000 0.906 202 L HN 0.748 nan 8.230 nan 0.000 0.436 203 F N 0.171 119.894 119.950 -0.379 0.000 2.710 203 F HA 0.320 4.847 4.527 0.000 0.000 0.345 203 F C -2.191 173.202 175.800 -0.679 0.000 1.362 203 F CA -2.808 54.963 58.000 -0.382 0.000 1.175 203 F CB 0.309 39.201 39.000 -0.179 0.000 1.561 203 F HN -0.079 nan 8.300 nan 0.000 0.593 204 P HA 0.173 nan 4.420 nan 0.000 0.231 204 P C 0.587 177.505 177.300 -0.637 0.000 1.811 204 P CA 0.214 62.322 63.100 -1.653 0.000 1.051 204 P CB 0.451 31.242 31.700 -1.515 0.000 1.951 205 G N 1.490 110.123 108.800 -0.280 0.000 2.442 205 G HA2 0.016 3.976 3.960 0.000 0.000 0.249 205 G HA3 0.016 3.976 3.960 0.000 0.000 0.249 205 G C 0.563 175.561 174.900 0.163 0.000 1.263 205 G CA -0.303 44.790 45.100 -0.012 0.000 0.846 205 G HN 0.230 nan 8.290 nan 0.000 0.555 206 D N -0.487 119.958 120.400 0.075 0.000 2.323 206 D HA 0.038 4.678 4.640 0.000 0.000 0.209 206 D C 1.284 177.605 176.300 0.036 0.000 0.973 206 D CA 1.238 55.288 54.000 0.082 0.000 0.874 206 D CB 0.464 41.288 40.800 0.041 0.000 0.930 206 D HN 0.487 nan 8.370 nan 0.000 0.521 207 S N -1.468 114.231 115.700 -0.002 0.000 2.643 207 S HA 0.227 4.697 4.470 0.000 0.000 0.270 207 S C 0.664 175.218 174.600 -0.075 0.000 1.166 207 S CA -0.829 57.347 58.200 -0.040 0.000 0.815 207 S CB 1.933 65.094 63.200 -0.065 0.000 1.139 207 S HN -0.162 nan 8.310 nan 0.000 0.472 208 E N 0.372 120.519 120.200 -0.089 0.000 2.058 208 E HA -0.093 4.257 4.350 0.000 0.000 0.194 208 E C 1.618 178.091 176.600 -0.212 0.000 0.997 208 E CA 1.683 58.016 56.400 -0.112 0.000 0.801 208 E CB -0.419 29.231 29.700 -0.082 0.000 0.746 208 E HN 0.598 nan 8.360 nan 0.000 0.450 209 I N 1.199 121.604 120.570 -0.274 0.000 2.252 209 I HA -0.223 3.947 4.170 0.000 0.000 0.245 209 I C 2.335 178.028 176.117 -0.706 0.000 1.102 209 I CA 1.115 62.094 61.300 -0.536 0.000 1.385 209 I CB -0.258 37.438 38.000 -0.507 0.000 1.064 209 I HN 0.053 nan 8.210 nan 0.000 0.414 210 D N 0.608 120.767 120.400 -0.402 0.000 2.144 210 D HA -0.254 4.386 4.640 0.000 0.000 0.199 210 D C 2.103 178.273 176.300 -0.216 0.000 0.984 210 D CA 1.311 55.158 54.000 -0.255 0.000 0.834 210 D CB 0.063 40.789 40.800 -0.123 0.000 0.955 210 D HN 0.153 nan 8.370 nan 0.000 0.465 211 Q N 0.072 119.750 119.800 -0.203 0.000 2.020 211 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 211 Q C 2.302 178.117 176.000 -0.310 0.000 0.982 211 Q CA 1.316 57.013 55.803 -0.177 0.000 0.838 211 Q CB -0.599 28.084 28.738 -0.091 0.000 0.899 211 Q HN 0.399 nan 8.270 nan 0.000 0.423 212 L N -0.566 120.406 121.223 -0.417 0.000 2.013 212 L HA -0.209 4.131 4.340 0.000 0.000 0.212 212 L C 2.189 178.528 176.870 -0.885 0.000 1.073 212 L CA 1.275 55.692 54.840 -0.704 0.000 0.753 212 L CB -0.467 41.141 42.059 -0.751 0.000 0.890 212 L HN 0.300 nan 8.230 nan 0.000 0.432 213 F N 0.092 119.610 119.950 -0.720 0.000 2.186 213 F HA -0.136 4.391 4.527 0.000 0.000 0.299 213 F C 2.706 178.172 175.800 -0.558 0.000 1.090 213 F CA 1.004 58.687 58.000 -0.528 0.000 1.307 213 F CB -0.926 37.956 39.000 -0.197 0.000 1.019 213 F HN 0.018 nan 8.300 nan 0.000 0.489 214 R N 0.110 120.471 120.500 -0.231 0.000 2.105 214 R HA -0.157 4.183 4.340 0.000 0.000 0.239 214 R C 2.238 178.408 176.300 -0.218 0.000 1.135 214 R CA 1.507 57.486 56.100 -0.201 0.000 0.967 214 R CB -0.524 29.719 30.300 -0.095 0.000 0.861 214 R HN 0.274 nan 8.270 nan 0.000 0.442 215 I N -0.081 120.206 120.570 -0.472 0.000 2.202 215 I HA -0.261 3.909 4.170 0.000 0.000 0.242 215 I C 1.762 177.889 176.117 0.018 0.000 1.091 215 I CA 1.089 62.024 61.300 -0.609 0.000 1.368 215 I CB -0.282 37.348 38.000 -0.616 0.000 1.058 215 I HN 0.020 nan 8.210 nan 0.000 0.410 216 F N 1.220 121.162 119.950 -0.013 0.000 2.126 216 F HA -0.175 4.352 4.527 0.000 0.000 0.299 216 F C 2.687 178.464 175.800 -0.038 0.000 1.096 216 F CA 1.234 59.304 58.000 0.116 0.000 1.255 216 F CB -1.276 37.865 39.000 0.236 0.000 0.997 216 F HN -0.028 nan 8.300 nan 0.000 0.479 217 R N -0.571 119.755 120.500 -0.290 0.000 2.096 217 R HA -0.119 4.221 4.340 0.000 0.000 0.235 217 R C 2.085 178.321 176.300 -0.106 0.000 1.127 217 R CA 1.896 57.682 56.100 -0.523 0.000 0.968 217 R CB -0.501 29.331 30.300 -0.780 0.000 0.861 217 R HN 0.248 nan 8.270 nan 0.000 0.440 218 T N 0.399 114.972 114.554 0.032 0.000 2.852 218 T HA 0.045 4.395 4.350 0.000 0.000 0.256 218 T C 1.612 176.439 174.700 0.211 0.000 1.038 218 T CA 0.766 62.944 62.100 0.130 0.000 1.141 218 T CB 0.124 69.156 68.868 0.272 0.000 0.869 218 T HN 0.118 nan 8.240 nan 0.000 0.439 219 L N 0.183 121.577 121.223 0.285 0.000 2.590 219 L HA 0.396 4.736 4.340 0.000 0.000 0.227 219 L C 1.091 178.206 176.870 0.409 0.000 1.099 219 L CA -0.202 54.846 54.840 0.347 0.000 0.872 219 L CB -0.101 42.120 42.059 0.271 0.000 1.088 219 L HN 0.452 nan 8.230 nan 0.000 0.479 220 G N 0.207 109.235 108.800 0.379 0.000 2.712 220 G HA2 -0.181 3.780 3.960 0.000 0.000 0.686 220 G HA3 -0.181 3.780 3.960 0.000 0.000 0.686 220 G C -0.320 174.729 174.900 0.250 0.000 1.181 220 G CA -0.877 44.409 45.100 0.310 0.000 0.762 220 G HN -0.092 nan 8.290 nan 0.000 0.641 221 T N 4.687 119.283 114.554 0.071 0.000 2.834 221 T HA 0.491 4.841 4.350 0.000 0.000 0.298 221 T C -1.405 173.084 174.700 -0.352 0.000 0.966 221 T CA 0.073 61.960 62.100 -0.355 0.000 1.141 221 T CB 1.154 69.817 68.868 -0.342 0.000 0.905 221 T HN 0.632 nan 8.240 nan 0.000 0.535 222 P HA 0.319 nan 4.420 nan 0.000 0.275 222 P C -0.911 176.253 177.300 -0.227 0.000 1.227 222 P CA -0.477 62.356 63.100 -0.445 0.000 0.781 222 P CB 0.863 32.175 31.700 -0.647 0.000 0.906 223 D N 0.050 120.369 120.400 -0.134 0.000 2.585 223 D HA 0.165 4.805 4.640 0.000 0.000 0.254 223 D C 0.817 177.059 176.300 -0.097 0.000 1.067 223 D CA -0.655 53.273 54.000 -0.119 0.000 1.090 223 D CB 0.355 41.111 40.800 -0.073 0.000 1.408 223 D HN 0.126 nan 8.370 nan 0.000 0.554 224 E N -0.534 119.599 120.200 -0.112 0.000 2.333 224 E HA -0.050 4.300 4.350 0.000 0.000 0.198 224 E C 1.872 178.469 176.600 -0.005 0.000 1.007 224 E CA 0.588 56.937 56.400 -0.084 0.000 0.845 224 E CB -0.028 29.613 29.700 -0.098 0.000 0.766 224 E HN 0.358 nan 8.360 nan 0.000 0.507 225 V N 0.266 120.184 119.914 0.007 0.000 2.446 225 V HA -0.130 3.990 4.120 0.000 0.000 0.244 225 V C 2.416 178.556 176.094 0.076 0.000 1.039 225 V CA 0.832 63.153 62.300 0.035 0.000 1.045 225 V CB -0.221 31.615 31.823 0.022 0.000 0.681 225 V HN 0.049 nan 8.190 nan 0.000 0.459 226 V N -1.797 118.166 119.914 0.081 0.000 2.453 226 V HA -0.071 4.049 4.120 0.000 0.000 0.247 226 V C 0.792 177.028 176.094 0.237 0.000 1.048 226 V CA 1.220 63.593 62.300 0.121 0.000 1.049 226 V CB -0.047 31.828 31.823 0.087 0.000 0.672 226 V HN 0.746 nan 8.190 nan 0.000 0.457 227 W N 1.867 123.160 121.300 -0.011 0.000 2.258 227 W HA 0.446 5.106 4.660 0.000 0.000 0.287 227 W C -3.201 173.302 176.519 -0.026 0.000 1.024 227 W CA -3.482 53.871 57.345 0.014 0.000 1.377 227 W CB 0.496 29.955 29.460 -0.002 0.000 1.351 227 W HN 0.071 nan 8.180 nan 0.000 0.334 228 P HA 0.203 nan 4.420 nan 0.000 0.257 228 P C 0.910 178.218 177.300 0.012 0.000 1.189 228 P CA 2.417 65.570 63.100 0.089 0.000 0.780 228 P CB 0.366 32.133 31.700 0.111 0.000 0.772 229 G N 1.772 110.472 108.800 -0.165 0.000 2.284 229 G HA2 -0.287 3.673 3.960 0.000 0.000 0.201 229 G HA3 -0.287 3.673 3.960 0.000 0.000 0.201 229 G C 0.932 175.536 174.900 -0.494 0.000 0.998 229 G CA 0.079 45.031 45.100 -0.247 0.000 0.651 229 G HN 0.359 nan 8.290 nan 0.000 0.489 230 V N 0.472 119.913 119.914 -0.789 0.000 2.277 230 V HA -0.209 3.911 4.120 0.000 0.000 0.253 230 V C 3.024 178.550 176.094 -0.946 0.000 1.067 230 V CA 3.469 65.142 62.300 -1.045 0.000 1.047 230 V CB -2.096 29.140 31.823 -0.977 0.000 0.649 230 V HN 1.079 nan 8.190 nan 0.000 0.447 231 T N -1.840 112.153 114.554 -0.934 0.000 3.007 231 T HA -0.067 4.283 4.350 0.000 0.000 0.270 231 T C 1.655 176.071 174.700 -0.472 0.000 1.107 231 T CA 1.413 62.870 62.100 -1.071 0.000 1.118 231 T CB -0.465 68.016 68.868 -0.645 0.000 0.889 231 T HN 0.559 nan 8.240 nan 0.000 0.506 232 S N 0.839 116.333 115.700 -0.343 0.000 2.548 232 S HA 0.362 4.832 4.470 0.000 0.000 0.215 232 S C 0.715 175.232 174.600 -0.139 0.000 0.976 232 S CA -0.188 57.902 58.200 -0.183 0.000 0.908 232 S CB -0.376 62.735 63.200 -0.148 0.000 0.781 232 S HN 0.507 nan 8.310 nan 0.000 0.519 233 M N 1.916 121.409 119.600 -0.179 0.000 2.243 233 M HA 0.153 4.633 4.480 0.000 0.000 0.341 233 M C -1.648 174.643 176.300 -0.014 0.000 1.130 233 M CA -1.838 53.400 55.300 -0.103 0.000 1.162 233 M CB 0.037 32.547 32.600 -0.150 0.000 1.497 233 M HN -0.129 nan 8.290 nan 0.000 0.456 234 P HA -0.190 nan 4.420 nan 0.000 0.216 234 P C 0.187 177.500 177.300 0.021 0.000 1.157 234 P CA 1.472 64.571 63.100 -0.003 0.000 0.880 234 P CB 0.133 31.825 31.700 -0.013 0.000 0.791 235 D N -3.065 117.370 120.400 0.057 0.000 2.358 235 D HA 0.028 4.668 4.640 0.000 0.000 0.224 235 D C 0.110 176.498 176.300 0.147 0.000 1.123 235 D CA -0.173 53.877 54.000 0.083 0.000 0.833 235 D CB -0.448 40.410 40.800 0.096 0.000 0.946 235 D HN 0.236 nan 8.370 nan 0.000 0.505 236 Y N 1.873 122.167 120.300 -0.009 0.000 2.359 236 Y HA 0.182 4.732 4.550 0.000 0.000 0.330 236 Y C -0.000 175.667 175.900 -0.388 0.000 1.143 236 Y CA -0.041 58.010 58.100 -0.082 0.000 1.318 236 Y CB 0.539 38.945 38.460 -0.091 0.000 1.234 236 Y HN -0.356 nan 8.280 nan 0.000 0.522 237 K N 7.534 126.944 120.400 -1.649 0.000 2.324 237 K HA 0.299 4.619 4.320 0.000 0.000 0.253 237 K C -2.228 173.599 176.600 -1.289 0.000 0.932 237 K CA -1.880 53.658 56.287 -1.247 0.000 0.799 237 K CB 1.955 33.764 32.500 -1.152 0.000 1.154 237 K HN 0.353 nan 8.250 nan 0.000 0.425 238 P HA -0.159 nan 4.420 nan 0.000 0.223 238 P C 0.874 178.020 177.300 -0.256 0.000 1.151 238 P CA 0.908 63.853 63.100 -0.259 0.000 0.787 238 P CB 0.208 31.855 31.700 -0.088 0.000 0.788 239 S N -1.893 113.635 115.700 -0.288 0.000 2.547 239 S HA -0.078 4.392 4.470 0.000 0.000 0.235 239 S C 0.684 175.245 174.600 -0.065 0.000 0.980 239 S CA 0.021 58.125 58.200 -0.159 0.000 0.941 239 S CB -1.342 61.790 63.200 -0.113 0.000 0.763 239 S HN -0.140 nan 8.310 nan 0.000 0.532 240 F N 3.756 123.588 119.950 -0.195 0.000 2.612 240 F HA 0.309 4.836 4.527 0.000 0.000 0.389 240 F C -1.907 173.688 175.800 -0.341 0.000 1.055 240 F CA -2.658 55.230 58.000 -0.186 0.000 1.232 240 F CB -0.926 37.963 39.000 -0.184 0.000 1.044 240 F HN 0.079 nan 8.300 nan 0.000 0.560 241 P HA 0.016 nan 4.420 nan 0.000 0.266 241 P C -0.856 176.023 177.300 -0.702 0.000 1.193 241 P CA 0.039 62.684 63.100 -0.759 0.000 0.770 241 P CB 0.402 31.167 31.700 -1.558 0.000 0.836 242 K N 2.388 122.444 120.400 -0.573 0.000 2.354 242 K HA 0.236 4.556 4.320 0.000 0.000 0.257 242 K C -0.498 175.928 176.600 -0.290 0.000 1.062 242 K CA -0.354 55.735 56.287 -0.331 0.000 0.971 242 K CB 0.648 33.031 32.500 -0.194 0.000 1.305 242 K HN 0.468 nan 8.250 nan 0.000 0.449 243 W N 1.196 122.452 121.300 -0.073 0.000 2.359 243 W HA 0.436 5.096 4.660 0.000 0.000 0.344 243 W C 0.404 176.925 176.519 0.003 0.000 1.170 243 W CA -1.001 56.331 57.345 -0.021 0.000 1.296 243 W CB 1.205 30.674 29.460 0.015 0.000 1.197 243 W HN 0.426 nan 8.180 nan 0.000 0.618 244 A N 2.587 125.569 122.820 0.270 0.000 2.304 244 A HA 0.455 4.775 4.320 0.000 0.000 0.301 244 A C 0.127 177.822 177.584 0.185 0.000 1.132 244 A CA -0.728 51.412 52.037 0.172 0.000 0.819 244 A CB 0.539 19.612 19.000 0.121 0.000 1.094 244 A HN 0.656 nan 8.150 nan 0.000 0.492 245 R N 1.573 122.170 120.500 0.162 0.000 2.449 245 R HA 0.122 4.462 4.340 0.000 0.000 0.296 245 R C -0.016 176.369 176.300 0.142 0.000 1.047 245 R CA 0.120 56.323 56.100 0.172 0.000 1.018 245 R CB 0.317 30.711 30.300 0.156 0.000 0.962 245 R HN 0.868 nan 8.270 nan 0.000 0.428 246 Q N 2.654 122.544 119.800 0.150 0.000 2.193 246 Q HA 0.232 4.572 4.340 0.000 0.000 0.246 246 Q C -0.845 175.249 176.000 0.157 0.000 0.959 246 Q CA -1.027 54.847 55.803 0.119 0.000 0.904 246 Q CB 0.887 29.671 28.738 0.077 0.000 1.238 246 Q HN 0.469 nan 8.270 nan 0.000 0.469 247 D N 0.591 121.061 120.400 0.117 0.000 2.458 247 D HA -0.000 4.640 4.640 0.000 0.000 0.243 247 D C 0.091 176.511 176.300 0.200 0.000 1.146 247 D CA 0.107 54.190 54.000 0.138 0.000 0.877 247 D CB 0.286 41.132 40.800 0.077 0.000 1.176 247 D HN 0.399 nan 8.370 nan 0.000 0.461 248 F N 1.144 121.072 119.950 -0.036 0.000 2.293 248 F HA -0.158 4.369 4.527 0.000 0.000 0.300 248 F C 2.565 178.319 175.800 -0.077 0.000 1.086 248 F CA 0.831 58.790 58.000 -0.068 0.000 1.375 248 F CB -0.583 38.372 39.000 -0.076 0.000 1.045 248 F HN 0.331 nan 8.300 nan 0.000 0.516 249 S N -0.733 115.032 115.700 0.109 0.000 2.442 249 S HA -0.176 4.294 4.470 0.000 0.000 0.236 249 S C 1.733 176.320 174.600 -0.022 0.000 1.007 249 S CA 1.014 59.231 58.200 0.029 0.000 0.965 249 S CB -0.397 62.823 63.200 0.033 0.000 0.773 249 S HN 0.433 nan 8.310 nan 0.000 0.504 250 K N 0.287 120.670 120.400 -0.028 0.000 2.348 250 K HA 0.268 4.588 4.320 0.000 0.000 0.194 250 K C 1.680 178.208 176.600 -0.121 0.000 1.052 250 K CA 0.486 56.737 56.287 -0.059 0.000 1.004 250 K CB 0.187 32.667 32.500 -0.032 0.000 0.873 250 K HN 0.245 nan 8.250 nan 0.000 0.523 251 V N 1.277 121.082 119.914 -0.182 0.000 2.407 251 V HA -0.079 4.041 4.120 0.000 0.000 0.245 251 V C 1.201 177.082 176.094 -0.356 0.000 1.041 251 V CA 0.959 63.072 62.300 -0.313 0.000 1.040 251 V CB 0.214 31.737 31.823 -0.500 0.000 0.671 251 V HN 0.139 nan 8.190 nan 0.000 0.455 252 V N -3.244 116.467 119.914 -0.339 0.000 2.405 252 V HA 0.438 4.558 4.120 0.000 0.000 0.253 252 V C -1.913 174.073 176.094 -0.180 0.000 0.963 252 V CA -1.535 60.583 62.300 -0.304 0.000 1.003 252 V CB 0.481 32.052 31.823 -0.420 0.000 1.251 252 V HN 0.182 nan 8.190 nan 0.000 0.520 253 P HA -0.072 nan 4.420 nan 0.000 0.216 253 P C -1.235 176.029 177.300 -0.060 0.000 1.154 253 P CA 2.119 65.171 63.100 -0.081 0.000 0.865 253 P CB -0.937 30.719 31.700 -0.074 0.000 0.789 254 P HA -0.009 nan 4.420 nan 0.000 0.229 254 P C 0.191 177.484 177.300 -0.011 0.000 1.160 254 P CA 0.473 63.552 63.100 -0.035 0.000 0.777 254 P CB -0.144 31.534 31.700 -0.037 0.000 0.814 255 L N 1.828 123.028 121.223 -0.037 0.000 2.426 255 L HA 0.103 4.443 4.340 0.000 0.000 0.271 255 L C 1.032 177.921 176.870 0.033 0.000 1.169 255 L CA -0.032 54.806 54.840 -0.002 0.000 0.836 255 L CB -0.181 41.822 42.059 -0.093 0.000 1.112 255 L HN 0.066 nan 8.230 nan 0.000 0.465 256 D N 2.846 123.299 120.400 0.088 0.000 2.447 256 D HA 0.034 4.674 4.640 0.000 0.000 0.265 256 D C 0.591 176.941 176.300 0.083 0.000 1.250 256 D CA -0.327 53.726 54.000 0.089 0.000 1.046 256 D CB 0.563 41.436 40.800 0.121 0.000 1.095 256 D HN 0.483 nan 8.370 nan 0.000 0.555 257 E N 0.188 120.437 120.200 0.082 0.000 2.077 257 E HA -0.173 4.177 4.350 0.000 0.000 0.193 257 E C 1.384 178.045 176.600 0.102 0.000 0.989 257 E CA 1.164 57.609 56.400 0.074 0.000 0.800 257 E CB -0.410 29.327 29.700 0.061 0.000 0.746 257 E HN 0.484 nan 8.360 nan 0.000 0.452 258 D N 0.734 121.229 120.400 0.158 0.000 2.117 258 D HA -0.073 4.567 4.640 0.000 0.000 0.198 258 D C 2.080 178.451 176.300 0.118 0.000 0.982 258 D CA 1.525 55.679 54.000 0.257 0.000 0.828 258 D CB -0.659 40.352 40.800 0.351 0.000 0.967 258 D HN 0.342 nan 8.370 nan 0.000 0.464 259 G N 0.849 109.656 108.800 0.012 0.000 2.440 259 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 259 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 259 G C 1.713 176.477 174.900 -0.227 0.000 1.154 259 G CA 0.417 45.252 45.100 -0.441 0.000 0.767 259 G HN 0.219 nan 8.290 nan 0.000 0.552 260 R N 0.206 120.675 120.500 -0.052 0.000 2.081 260 R HA -0.056 4.284 4.340 0.000 0.000 0.235 260 R C 2.921 179.226 176.300 0.008 0.000 1.131 260 R CA 1.396 57.537 56.100 0.068 0.000 0.960 260 R CB -0.519 29.848 30.300 0.111 0.000 0.856 260 R HN 0.427 nan 8.270 nan 0.000 0.436 261 S N 0.997 116.688 115.700 -0.015 0.000 2.368 261 S HA -0.129 4.341 4.470 0.000 0.000 0.225 261 S C 1.929 176.478 174.600 -0.085 0.000 1.030 261 S CA 1.002 59.204 58.200 0.003 0.000 0.999 261 S CB -0.149 63.156 63.200 0.175 0.000 0.844 261 S HN 0.219 nan 8.310 nan 0.000 0.459 262 L N 1.337 122.354 121.223 -0.344 0.000 2.017 262 L HA 0.076 4.416 4.340 0.000 0.000 0.208 262 L C 2.208 179.001 176.870 -0.129 0.000 1.073 262 L CA 1.795 56.333 54.840 -0.504 0.000 0.745 262 L CB -1.029 40.540 42.059 -0.816 0.000 0.894 262 L HN 0.450 nan 8.230 nan 0.000 0.432 263 L N -0.523 120.695 121.223 -0.008 0.000 2.046 263 L HA -0.187 4.154 4.340 0.000 0.000 0.208 263 L C 2.766 179.732 176.870 0.160 0.000 1.077 263 L CA 2.178 57.086 54.840 0.114 0.000 0.747 263 L CB -0.931 41.144 42.059 0.027 0.000 0.896 263 L HN 0.616 nan 8.230 nan 0.000 0.432 264 S N -1.541 114.203 115.700 0.073 0.000 2.382 264 S HA -0.253 4.217 4.470 0.000 0.000 0.228 264 S C 1.861 176.456 174.600 -0.008 0.000 1.027 264 S CA 1.238 59.338 58.200 -0.167 0.000 0.991 264 S CB -0.686 62.131 63.200 -0.639 0.000 0.823 264 S HN 0.676 nan 8.310 nan 0.000 0.469 265 Q N 0.402 120.218 119.800 0.026 0.000 2.167 265 Q HA 0.138 4.478 4.340 0.000 0.000 0.202 265 Q C 2.209 178.270 176.000 0.101 0.000 0.970 265 Q CA 1.345 57.202 55.803 0.090 0.000 0.855 265 Q CB -0.362 28.415 28.738 0.066 0.000 0.911 265 Q HN 0.626 nan 8.270 nan 0.000 0.438 266 M N -0.143 119.500 119.600 0.071 0.000 2.419 266 M HA -0.050 4.430 4.480 0.000 0.000 0.264 266 M C 1.121 177.454 176.300 0.055 0.000 1.082 266 M CA 1.021 56.365 55.300 0.073 0.000 1.119 266 M CB 0.322 32.955 32.600 0.055 0.000 1.398 266 M HN 0.132 nan 8.290 nan 0.000 0.453 267 L N -1.240 119.992 121.223 0.014 0.000 2.872 267 L HA 0.175 4.516 4.340 0.000 0.000 0.245 267 L C 0.205 177.166 176.870 0.152 0.000 1.211 267 L CA -0.457 54.330 54.840 -0.088 0.000 1.013 267 L CB -0.662 41.264 42.059 -0.223 0.000 1.326 267 L HN 0.163 nan 8.230 nan 0.000 0.525 268 H N -1.109 118.010 119.070 0.083 0.000 3.034 268 H HA -0.079 4.477 4.556 0.000 0.000 0.324 268 H C 0.741 176.083 175.328 0.023 0.000 1.015 268 H CA 0.663 56.739 56.048 0.048 0.000 1.429 268 H CB 0.613 30.393 29.762 0.030 0.000 1.429 268 H HN 0.041 nan 8.280 nan 0.000 0.585 269 Y N 1.473 121.705 120.300 -0.113 0.000 2.163 269 Y HA -0.168 4.382 4.550 0.000 0.000 0.288 269 Y C 1.288 176.622 175.900 -0.943 0.000 1.136 269 Y CA 1.680 59.581 58.100 -0.331 0.000 1.147 269 Y CB -0.062 38.323 38.460 -0.125 0.000 0.987 269 Y HN 0.665 nan 8.280 nan 0.000 0.509 270 D N 1.878 122.003 120.400 -0.458 0.000 2.346 270 D HA 0.058 4.698 4.640 0.000 0.000 0.260 270 D C -2.396 173.737 176.300 -0.279 0.000 1.252 270 D CA -2.081 51.516 54.000 -0.672 0.000 0.895 270 D CB 0.594 41.343 40.800 -0.085 0.000 1.097 270 D HN 0.045 nan 8.370 nan 0.000 0.489 274 R N 2.307 122.702 120.500 -0.176 0.000 2.570 274 R HA 0.198 4.538 4.340 0.000 0.000 0.277 274 R C 0.156 176.445 176.300 -0.018 0.000 1.039 274 R CA -0.076 56.003 56.100 -0.035 0.000 1.065 274 R CB 0.212 30.560 30.300 0.081 0.000 0.964 274 R HN 0.136 nan 8.270 nan 0.000 0.428 275 I N 3.575 124.154 120.570 0.016 0.000 2.815 275 I HA -0.105 4.065 4.170 0.000 0.000 0.291 275 I C 0.391 176.550 176.117 0.069 0.000 1.209 275 I CA 0.560 61.885 61.300 0.043 0.000 1.431 275 I CB 0.708 38.753 38.000 0.074 0.000 1.351 275 I HN 0.825 nan 8.210 nan 0.000 0.585 276 S N 5.849 121.592 115.700 0.072 0.000 2.603 276 S HA 0.349 4.819 4.470 0.000 0.000 0.268 276 S C 1.098 175.768 174.600 0.117 0.000 1.317 276 S CA -0.188 58.069 58.200 0.095 0.000 1.012 276 S CB 1.673 64.924 63.200 0.085 0.000 0.926 276 S HN 0.807 nan 8.310 nan 0.000 0.539 277 A N 1.833 124.741 122.820 0.145 0.000 1.908 277 A HA -0.133 4.187 4.320 0.000 0.000 0.218 277 A C 2.181 179.805 177.584 0.066 0.000 1.181 277 A CA 1.949 54.044 52.037 0.096 0.000 0.627 277 A CB -1.011 18.031 19.000 0.071 0.000 0.818 277 A HN 0.973 nan 8.150 nan 0.000 0.445 278 K N -0.447 120.000 120.400 0.079 0.000 2.026 278 K HA -0.082 4.238 4.320 0.000 0.000 0.208 278 K C 2.151 178.805 176.600 0.090 0.000 1.048 278 K CA 1.299 57.626 56.287 0.066 0.000 0.929 278 K CB -0.350 32.194 32.500 0.073 0.000 0.713 278 K HN 0.361 nan 8.250 nan 0.000 0.439 279 A N 0.893 123.775 122.820 0.104 0.000 1.933 279 A HA -0.078 4.242 4.320 0.000 0.000 0.218 279 A C 2.295 179.990 177.584 0.184 0.000 1.175 279 A CA 1.769 53.880 52.037 0.125 0.000 0.628 279 A CB -0.760 18.302 19.000 0.103 0.000 0.814 279 A HN 0.490 nan 8.150 nan 0.000 0.444 280 A N -0.230 122.702 122.820 0.187 0.000 1.933 280 A HA -0.030 4.290 4.320 0.000 0.000 0.218 280 A C 2.089 179.917 177.584 0.406 0.000 1.175 280 A CA 1.424 53.625 52.037 0.273 0.000 0.628 280 A CB -0.569 18.556 19.000 0.207 0.000 0.814 280 A HN 0.479 nan 8.150 nan 0.000 0.444 281 L N -1.002 120.354 121.223 0.222 0.000 2.201 281 L HA -0.134 4.206 4.340 0.000 0.000 0.212 281 L C 2.639 179.718 176.870 0.349 0.000 1.105 281 L CA 0.866 55.804 54.840 0.163 0.000 0.775 281 L CB -0.299 41.723 42.059 -0.062 0.000 0.913 281 L HN 0.418 nan 8.230 nan 0.000 0.440 282 A N -2.227 120.767 122.820 0.290 0.000 2.278 282 A HA -0.047 4.273 4.320 0.000 0.000 0.212 282 A C 0.819 178.571 177.584 0.280 0.000 1.213 282 A CA -0.103 52.084 52.037 0.251 0.000 0.840 282 A CB -0.679 18.416 19.000 0.159 0.000 0.866 282 A HN 0.291 nan 8.150 nan 0.000 0.489 283 H N 1.050 120.310 119.070 0.317 0.000 2.683 283 H HA 0.132 4.688 4.556 0.000 0.000 0.339 283 H C -1.630 173.824 175.328 0.210 0.000 1.081 283 H CA -1.349 54.841 56.048 0.237 0.000 1.432 283 H CB 1.377 31.272 29.762 0.222 0.000 1.462 283 H HN 0.070 nan 8.280 nan 0.000 0.557 284 P HA -0.193 nan 4.420 nan 0.000 0.222 284 P C 1.466 178.854 177.300 0.147 0.000 1.142 284 P CA 0.720 63.834 63.100 0.022 0.000 0.788 284 P CB -0.234 31.414 31.700 -0.087 0.000 0.767 285 F N 0.455 120.496 119.950 0.151 0.000 2.202 285 F HA -0.146 4.381 4.527 0.000 0.000 0.301 285 F C 1.431 177.061 175.800 -0.283 0.000 1.082 285 F CA 1.377 59.298 58.000 -0.131 0.000 1.313 285 F CB -0.679 38.089 39.000 -0.388 0.000 1.024 285 F HN -0.233 nan 8.300 nan 0.000 0.495 286 F N -0.125 119.853 119.950 0.047 0.000 2.660 286 F HA 0.191 4.718 4.527 0.000 0.000 0.302 286 F C 1.820 177.504 175.800 -0.194 0.000 1.103 286 F CA 0.009 57.910 58.000 -0.164 0.000 1.340 286 F CB -0.958 38.052 39.000 0.017 0.000 1.048 286 F HN -0.028 nan 8.300 nan 0.000 0.551 287 Q N 0.523 120.325 119.800 0.004 0.000 2.482 287 Q HA -0.080 4.260 4.340 0.000 0.000 0.209 287 Q C 0.242 176.200 176.000 -0.070 0.000 0.961 287 Q CA 0.816 56.610 55.803 -0.014 0.000 0.945 287 Q CB -0.017 28.724 28.738 0.005 0.000 1.012 287 Q HN 0.410 nan 8.270 nan 0.000 0.515 288 D N -2.156 118.169 120.400 -0.125 0.000 2.712 288 D HA 0.022 4.662 4.640 0.000 0.000 0.300 288 D C -0.178 176.017 176.300 -0.174 0.000 1.521 288 D CA -0.352 53.570 54.000 -0.131 0.000 0.790 288 D CB -0.481 40.252 40.800 -0.112 0.000 1.155 288 D HN -0.092 nan 8.370 nan 0.000 0.456 289 V N 1.611 121.384 119.914 -0.235 0.000 2.673 289 V HA 0.425 4.545 4.120 0.000 0.000 0.303 289 V C 0.455 176.413 176.094 -0.227 0.000 1.046 289 V CA 0.966 63.097 62.300 -0.282 0.000 1.126 289 V CB 0.805 32.318 31.823 -0.517 0.000 0.934 289 V HN 0.593 nan 8.190 nan 0.000 0.487 290 T N 3.237 117.694 114.554 -0.162 0.000 2.724 290 T HA 0.501 4.851 4.350 0.000 0.000 0.274 290 T C -0.364 174.288 174.700 -0.080 0.000 0.984 290 T CA -0.801 61.235 62.100 -0.108 0.000 1.024 290 T CB 1.541 70.359 68.868 -0.083 0.000 1.320 290 T HN 0.630 nan 8.240 nan 0.000 0.555 291 K N 1.707 122.078 120.400 -0.050 0.000 2.954 291 K HA 0.394 4.714 4.320 0.000 0.000 0.171 291 K C -2.645 173.937 176.600 -0.030 0.000 1.079 291 K CA -1.623 54.649 56.287 -0.024 0.000 0.908 291 K CB 0.249 32.751 32.500 0.002 0.000 1.142 291 K HN 0.399 nan 8.250 nan 0.000 0.613 292 P HA -0.019 nan 4.420 nan 0.000 0.272 292 P C -0.668 176.608 177.300 -0.040 0.000 1.240 292 P CA -0.632 62.440 63.100 -0.048 0.000 0.791 292 P CB 0.696 32.358 31.700 -0.064 0.000 0.978 293 V N -1.567 118.338 119.914 -0.015 0.000 2.472 293 V HA 0.669 4.789 4.120 0.000 0.000 0.290 293 V C -2.288 173.819 176.094 0.021 0.000 1.037 293 V CA -2.079 60.223 62.300 0.003 0.000 0.908 293 V CB 0.899 32.731 31.823 0.015 0.000 0.985 293 V HN 0.459 nan 8.190 nan 0.000 0.454 294 P HA 0.265 nan 4.420 nan 0.000 0.279 294 P C -0.794 176.624 177.300 0.197 0.000 1.252 294 P CA -0.294 62.860 63.100 0.090 0.000 0.811 294 P CB 0.569 32.176 31.700 -0.156 0.000 1.035 295 H N 2.611 121.806 119.070 0.208 0.000 3.008 295 H HA 0.258 4.814 4.556 0.000 0.000 0.268 295 H C -0.490 174.987 175.328 0.249 0.000 1.323 295 H CA -0.530 55.619 56.048 0.169 0.000 1.401 295 H CB -0.267 29.573 29.762 0.130 0.000 1.556 295 H HN 0.242 nan 8.280 nan 0.000 0.502 296 L N 5.915 127.224 121.223 0.143 0.000 2.315 296 L HA 0.235 4.575 4.340 0.000 0.000 0.283 296 L C 0.495 177.341 176.870 -0.040 0.000 1.089 296 L CA -0.305 54.566 54.840 0.051 0.000 0.833 296 L CB 0.661 42.730 42.059 0.017 0.000 1.170 296 L HN 0.557 nan 8.230 nan 0.000 0.442 297 R N 4.372 124.783 120.500 -0.149 0.000 2.429 297 R HA 0.358 4.698 4.340 0.000 0.000 0.302 297 R C -0.264 176.034 176.300 -0.003 0.000 1.268 297 R CA -0.009 56.030 56.100 -0.102 0.000 1.090 297 R CB 0.075 30.288 30.300 -0.146 0.000 1.102 297 R HN 0.532 nan 8.270 nan 0.000 0.522 298 L N 0.000 121.238 121.223 0.025 0.000 2.949 298 L HA 0.000 4.340 4.340 0.000 0.000 0.249 298 L CA 0.000 54.862 54.840 0.037 0.000 0.813 298 L CB 0.000 42.079 42.059 0.033 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502