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 1okw_1_C 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 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.407 32.600 -0.322 0.000 1.302 2 E N 1.599 121.777 120.200 -0.037 0.000 2.197 2 E HA -0.192 4.157 4.350 -0.001 0.000 0.205 2 E C 1.169 177.714 176.600 -0.092 0.000 1.029 2 E CA 1.981 58.350 56.400 -0.052 0.000 0.828 2 E CB -0.472 29.196 29.700 -0.052 0.000 0.737 2 E HN 0.458 nan 8.360 nan 0.000 0.464 3 N N -0.449 118.147 118.700 -0.174 0.000 2.398 3 N HA 0.066 4.805 4.740 -0.001 0.000 0.188 3 N C -0.612 174.617 175.510 -0.469 0.000 1.122 3 N CA 0.343 53.192 53.050 -0.336 0.000 0.866 3 N CB 0.234 38.444 38.487 -0.461 0.000 0.970 3 N HN 0.063 nan 8.380 nan 0.000 0.462 4 F N 0.604 120.493 119.950 -0.101 0.000 2.458 4 F HA 0.365 4.891 4.527 -0.001 0.000 0.330 4 F C 0.572 176.315 175.800 -0.094 0.000 1.082 4 F CA -1.036 56.905 58.000 -0.098 0.000 0.995 4 F CB 1.419 40.347 39.000 -0.121 0.000 1.170 4 F HN -0.204 nan 8.300 nan 0.000 0.478 5 Q N 3.356 123.232 119.800 0.126 0.000 2.310 5 Q HA 0.319 4.658 4.340 -0.001 0.000 0.270 5 Q C -1.564 174.448 176.000 0.020 0.000 1.025 5 Q CA -0.822 54.999 55.803 0.031 0.000 0.772 5 Q CB 1.312 30.049 28.738 -0.001 0.000 1.253 5 Q HN 0.405 nan 8.270 nan 0.000 0.450 6 K N 3.581 123.961 120.400 -0.032 0.000 2.379 6 K HA 0.139 4.458 4.320 -0.001 0.000 0.284 6 K C 0.000 176.586 176.600 -0.025 0.000 1.044 6 K CA -0.110 56.140 56.287 -0.061 0.000 0.974 6 K CB 1.378 33.745 32.500 -0.223 0.000 0.962 6 K HN 0.548 nan 8.250 nan 0.000 0.474 7 V N 1.415 121.333 119.914 0.007 0.000 2.949 7 V HA -0.059 4.060 4.120 -0.001 0.000 0.245 7 V C 0.572 176.692 176.094 0.043 0.000 1.086 7 V CA 0.996 63.297 62.300 0.001 0.000 1.097 7 V CB -0.406 31.390 31.823 -0.045 0.000 0.762 7 V HN 1.015 nan 8.190 nan 0.000 0.470 8 E N 0.186 120.458 120.200 0.120 0.000 2.381 8 E HA 0.186 4.535 4.350 -0.001 0.000 0.281 8 E C -1.120 175.642 176.600 0.271 0.000 1.151 8 E CA -0.878 55.624 56.400 0.170 0.000 0.904 8 E CB 0.978 30.723 29.700 0.076 0.000 1.234 8 E HN 0.144 nan 8.360 nan 0.000 0.427 9 K N 2.759 123.273 120.400 0.191 0.000 2.297 9 K HA 0.343 4.663 4.320 -0.001 0.000 0.286 9 K C 0.578 177.127 176.600 -0.085 0.000 1.053 9 K CA -0.138 56.061 56.287 -0.147 0.000 0.940 9 K CB 0.501 32.856 32.500 -0.241 0.000 1.019 9 K HN 0.602 nan 8.250 nan 0.000 0.475 10 I N 0.595 121.106 120.570 -0.098 0.000 3.927 10 I HA 0.494 4.663 4.170 -0.001 0.000 0.332 10 I C 0.328 176.409 176.117 -0.061 0.000 1.485 10 I CA -0.489 60.792 61.300 -0.031 0.000 1.131 10 I CB 0.134 38.169 38.000 0.060 0.000 1.092 10 I HN 0.812 nan 8.210 nan 0.000 0.410 11 G N 1.086 109.823 108.800 -0.106 0.000 2.369 11 G HA2 0.100 4.059 3.960 -0.001 0.000 0.307 11 G HA3 0.100 4.059 3.960 -0.001 0.000 0.307 11 G C -1.846 172.990 174.900 -0.108 0.000 1.327 11 G CA -0.821 44.225 45.100 -0.090 0.000 0.963 11 G HN 0.225 nan 8.290 nan 0.000 0.590 12 E N -1.283 118.867 120.200 -0.084 0.000 2.222 12 E HA 0.761 5.110 4.350 -0.001 0.000 0.267 12 E C 0.517 177.071 176.600 -0.077 0.000 0.963 12 E CA 0.553 56.908 56.400 -0.075 0.000 0.837 12 E CB 1.897 31.561 29.700 -0.059 0.000 1.183 12 E HN 1.182 nan 8.360 nan 0.000 0.403 13 G N -1.012 107.741 108.800 -0.077 0.000 2.606 13 G HA2 0.214 4.173 3.960 -0.001 0.000 0.300 13 G HA3 0.214 4.173 3.960 -0.001 0.000 0.300 13 G C 0.447 175.247 174.900 -0.166 0.000 1.360 13 G CA -0.061 44.964 45.100 -0.124 0.000 0.783 13 G HN 0.488 nan 8.290 nan 0.000 0.484 14 T N -1.439 112.922 114.554 -0.321 0.000 2.778 14 T HA -0.221 4.128 4.350 -0.001 0.000 0.269 14 T C 1.688 176.244 174.700 -0.239 0.000 1.050 14 T CA 2.324 64.212 62.100 -0.353 0.000 1.137 14 T CB -0.366 68.184 68.868 -0.530 0.000 0.860 14 T HN 0.409 nan 8.240 nan 0.000 0.468 15 Y N 1.899 122.203 120.300 0.008 0.000 2.389 15 Y HA 0.531 5.080 4.550 -0.001 0.000 0.292 15 Y C 1.768 177.667 175.900 -0.002 0.000 1.117 15 Y CA -0.286 57.819 58.100 0.009 0.000 1.195 15 Y CB -0.316 38.158 38.460 0.024 0.000 1.076 15 Y HN 0.614 nan 8.280 nan 0.000 0.548 16 G N -0.786 108.086 108.800 0.120 0.000 2.359 16 G HA2 0.261 4.221 3.960 -0.001 0.000 0.293 16 G HA3 0.261 4.221 3.960 -0.001 0.000 0.293 16 G C -1.104 173.804 174.900 0.013 0.000 1.300 16 G CA -0.757 44.378 45.100 0.058 0.000 0.888 16 G HN 0.372 nan 8.290 nan 0.000 0.541 17 V N -1.492 118.396 119.914 -0.042 0.000 2.872 17 V HA 0.416 4.535 4.120 -0.001 0.000 0.302 17 V C 0.629 176.624 176.094 -0.166 0.000 1.166 17 V CA -0.264 61.932 62.300 -0.172 0.000 1.298 17 V CB 0.656 32.273 31.823 -0.342 0.000 0.894 17 V HN 1.153 nan 8.190 nan 0.000 0.509 18 V N 5.501 125.296 119.914 -0.198 0.000 2.435 18 V HA 0.478 4.597 4.120 -0.001 0.000 0.290 18 V C -0.439 175.551 176.094 -0.174 0.000 1.030 18 V CA -0.429 61.827 62.300 -0.073 0.000 0.881 18 V CB 1.298 33.120 31.823 -0.003 0.000 0.983 18 V HN 0.846 nan 8.190 nan 0.000 0.445 19 Y N 2.657 123.009 120.300 0.087 0.000 2.387 19 Y HA 0.427 4.977 4.550 -0.001 0.000 0.336 19 Y C 0.479 176.416 175.900 0.062 0.000 1.067 19 Y CA -0.567 57.571 58.100 0.064 0.000 1.114 19 Y CB 1.589 40.081 38.460 0.052 0.000 1.208 19 Y HN 0.491 nan 8.280 nan 0.000 0.458 20 K N 2.623 123.142 120.400 0.199 0.000 2.312 20 K HA 0.676 4.995 4.320 -0.001 0.000 0.287 20 K C -0.968 175.642 176.600 0.017 0.000 1.062 20 K CA -0.112 56.201 56.287 0.043 0.000 0.934 20 K CB 0.256 32.690 32.500 -0.109 0.000 1.027 20 K HN 0.779 nan 8.250 nan 0.000 0.478 21 A N 4.183 126.999 122.820 -0.006 0.000 2.437 21 A HA 0.709 5.028 4.320 -0.001 0.000 0.292 21 A C -1.263 176.351 177.584 0.050 0.000 1.173 21 A CA -1.020 51.036 52.037 0.032 0.000 0.785 21 A CB 1.254 20.280 19.000 0.043 0.000 1.351 21 A HN 0.909 nan 8.150 nan 0.000 0.431 22 R N 1.162 121.734 120.500 0.120 0.000 2.574 22 R HA 0.359 4.698 4.340 -0.001 0.000 0.288 22 R C -1.322 175.044 176.300 0.111 0.000 1.004 22 R CA -0.655 55.503 56.100 0.097 0.000 0.895 22 R CB 1.175 31.475 30.300 -0.001 0.000 1.191 22 R HN 0.637 nan 8.270 nan 0.000 0.444 23 N N 3.243 121.976 118.700 0.054 0.000 2.434 23 N HA -0.019 4.720 4.740 -0.001 0.000 0.268 23 N C 0.067 175.479 175.510 -0.162 0.000 1.256 23 N CA 0.378 53.298 53.050 -0.217 0.000 0.914 23 N CB 1.059 39.419 38.487 -0.212 0.000 1.088 23 N HN 0.706 nan 8.380 nan 0.000 0.478 24 K N 3.109 123.389 120.400 -0.200 0.000 2.147 24 K HA -0.062 4.257 4.320 -0.001 0.000 0.205 24 K C 1.481 178.007 176.600 -0.123 0.000 1.049 24 K CA 1.053 57.260 56.287 -0.134 0.000 0.936 24 K CB 0.240 32.661 32.500 -0.132 0.000 0.722 24 K HN 0.550 nan 8.250 nan 0.000 0.446 25 L N -0.296 120.833 121.223 -0.157 0.000 2.168 25 L HA -0.053 4.287 4.340 -0.001 0.000 0.203 25 L C 2.372 179.187 176.870 -0.091 0.000 1.078 25 L CA 1.289 56.057 54.840 -0.119 0.000 0.780 25 L CB -0.269 41.708 42.059 -0.136 0.000 0.939 25 L HN 0.280 nan 8.230 nan 0.000 0.451 26 T N -4.751 109.745 114.554 -0.097 0.000 3.001 26 T HA 0.265 4.614 4.350 -0.001 0.000 0.251 26 T C 1.444 176.119 174.700 -0.041 0.000 1.040 26 T CA 0.553 62.617 62.100 -0.061 0.000 0.985 26 T CB 0.942 69.778 68.868 -0.053 0.000 1.011 26 T HN 0.411 nan 8.240 nan 0.000 0.509 27 G N 1.465 110.237 108.800 -0.047 0.000 2.205 27 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.261 27 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.261 27 G C -0.090 174.807 174.900 -0.005 0.000 0.980 27 G CA 0.280 45.364 45.100 -0.026 0.000 0.632 27 G HN 0.869 nan 8.290 nan 0.000 0.533 28 E N 0.392 120.596 120.200 0.008 0.000 2.442 28 E HA 0.345 4.695 4.350 -0.001 0.000 0.262 28 E C 0.176 176.816 176.600 0.068 0.000 1.004 28 E CA -0.123 56.305 56.400 0.047 0.000 0.928 28 E CB 0.551 30.293 29.700 0.069 0.000 0.937 28 E HN 0.187 nan 8.360 nan 0.000 0.446 29 V N 5.956 125.909 119.914 0.065 0.000 2.394 29 V HA 0.349 4.468 4.120 -0.001 0.000 0.282 29 V C 0.067 176.224 176.094 0.105 0.000 1.031 29 V CA -0.392 61.920 62.300 0.019 0.000 0.881 29 V CB 1.010 32.783 31.823 -0.082 0.000 0.982 29 V HN 0.562 nan 8.190 nan 0.000 0.451 30 V N 2.273 122.244 119.914 0.095 0.000 3.102 30 V HA 1.021 5.141 4.120 -0.001 0.000 0.312 30 V C -0.178 176.028 176.094 0.187 0.000 1.135 30 V CA -1.007 61.397 62.300 0.173 0.000 1.022 30 V CB 2.131 34.022 31.823 0.114 0.000 1.056 30 V HN 1.014 nan 8.190 nan 0.000 0.436 31 A N 3.062 126.048 122.820 0.276 0.000 2.249 31 A HA 0.790 5.109 4.320 -0.001 0.000 0.314 31 A C -0.514 177.208 177.584 0.229 0.000 1.290 31 A CA -0.568 51.637 52.037 0.280 0.000 0.893 31 A CB 0.259 19.434 19.000 0.291 0.000 1.165 31 A HN 0.951 nan 8.150 nan 0.000 0.530 32 L N 3.582 124.907 121.223 0.170 0.000 2.255 32 L HA 0.291 4.630 4.340 -0.001 0.000 0.289 32 L C 0.046 177.060 176.870 0.240 0.000 1.046 32 L CA -0.249 54.676 54.840 0.141 0.000 0.816 32 L CB 1.151 43.263 42.059 0.088 0.000 1.197 32 L HN 0.668 nan 8.230 nan 0.000 0.427 33 K N 4.784 125.347 120.400 0.271 0.000 2.248 33 K HA 0.266 4.585 4.320 -0.001 0.000 0.281 33 K C -0.350 176.319 176.600 0.116 0.000 1.054 33 K CA -0.542 55.898 56.287 0.256 0.000 0.903 33 K CB 1.588 34.337 32.500 0.415 0.000 1.077 33 K HN 0.447 nan 8.250 nan 0.000 0.474 34 K N 3.529 123.977 120.400 0.080 0.000 2.182 34 K HA 0.409 4.728 4.320 -0.001 0.000 0.262 34 K C -0.834 175.693 176.600 -0.121 0.000 0.957 34 K CA -0.590 55.615 56.287 -0.137 0.000 0.842 34 K CB 0.927 33.279 32.500 -0.246 0.000 1.099 34 K HN 0.388 nan 8.250 nan 0.000 0.438 35 I N 2.817 123.249 120.570 -0.230 0.000 2.377 35 I HA 0.306 4.475 4.170 -0.001 0.000 0.293 35 I C -0.159 175.868 176.117 -0.150 0.000 0.987 35 I CA -1.051 60.163 61.300 -0.143 0.000 1.185 35 I CB 1.735 39.633 38.000 -0.170 0.000 1.341 35 I HN 0.532 nan 8.210 nan 0.000 0.455 36 R N 5.231 125.686 120.500 -0.074 0.000 2.248 36 R HA 0.324 4.663 4.340 -0.001 0.000 0.337 36 R C -0.218 176.060 176.300 -0.036 0.000 1.106 36 R CA -0.137 55.928 56.100 -0.059 0.000 0.959 36 R CB 0.256 30.541 30.300 -0.024 0.000 1.075 36 R HN 0.582 nan 8.270 nan 0.000 0.480 37 L N 4.437 125.634 121.223 -0.043 0.000 2.672 37 L HA 0.070 4.409 4.340 -0.001 0.000 0.238 37 L C -0.396 176.469 176.870 -0.007 0.000 1.392 37 L CA -0.388 54.441 54.840 -0.018 0.000 1.238 37 L CB -0.678 41.375 42.059 -0.011 0.000 1.548 37 L HN 0.681 nan 8.230 nan 0.000 0.423 38 D N -1.362 119.035 120.400 -0.004 0.000 2.923 38 D HA -0.157 4.482 4.640 -0.001 0.000 0.220 38 D C 0.440 176.743 176.300 0.004 0.000 1.099 38 D CA 0.514 54.516 54.000 0.002 0.000 0.807 38 D CB 0.203 41.006 40.800 0.006 0.000 1.155 38 D HN 0.108 nan 8.370 nan 0.000 0.524 39 T N 1.473 116.030 114.554 0.004 0.000 3.268 39 T HA 0.175 4.525 4.350 -0.001 0.000 0.244 39 T C 0.551 175.254 174.700 0.005 0.000 0.915 39 T CA -0.275 61.827 62.100 0.004 0.000 0.935 39 T CB -0.229 68.639 68.868 0.001 0.000 1.110 39 T HN 0.558 nan 8.240 nan 0.000 0.573 40 E N 0.205 120.409 120.200 0.006 0.000 2.744 40 E HA 0.098 4.447 4.350 -0.001 0.000 0.210 40 E C 1.214 177.819 176.600 0.009 0.000 0.950 40 E CA 0.219 56.623 56.400 0.007 0.000 1.282 40 E CB 0.365 30.069 29.700 0.007 0.000 1.123 40 E HN 0.456 nan 8.360 nan 0.000 0.544 41 T N -1.734 112.826 114.554 0.010 0.000 2.818 41 T HA 0.326 4.675 4.350 -0.001 0.000 0.177 41 T C 0.776 175.484 174.700 0.014 0.000 0.760 41 T CA -0.091 62.017 62.100 0.013 0.000 1.490 41 T CB -0.066 68.812 68.868 0.016 0.000 2.555 41 T HN -0.096 nan 8.240 nan 0.000 0.410 42 E N 0.268 120.478 120.200 0.017 0.000 2.715 42 E HA 0.467 4.816 4.350 -0.001 0.000 0.224 42 E C 0.522 177.135 176.600 0.021 0.000 0.962 42 E CA 0.484 56.896 56.400 0.019 0.000 1.145 42 E CB 0.605 30.318 29.700 0.023 0.000 1.083 42 E HN 0.986 nan 8.360 nan 0.000 0.506 43 G N -0.135 108.676 108.800 0.019 0.000 2.632 43 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.224 43 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.224 43 G C -0.384 174.531 174.900 0.024 0.000 1.341 43 G CA -0.492 44.620 45.100 0.020 0.000 0.880 43 G HN 0.200 nan 8.290 nan 0.000 0.566 44 V N 3.219 123.150 119.914 0.028 0.000 2.493 44 V HA 0.296 4.415 4.120 -0.001 0.000 0.292 44 V C -1.069 175.047 176.094 0.037 0.000 1.016 44 V CA -0.017 62.299 62.300 0.026 0.000 1.097 44 V CB 0.418 32.259 31.823 0.030 0.000 0.947 44 V HN 0.682 nan 8.190 nan 0.000 0.479 45 P HA 0.064 nan 4.420 nan 0.000 0.267 45 P C 0.989 178.342 177.300 0.089 0.000 1.200 45 P CA 0.044 63.192 63.100 0.079 0.000 0.772 45 P CB 0.534 32.311 31.700 0.128 0.000 0.855 46 S N 0.525 116.277 115.700 0.087 0.000 2.442 46 S HA -0.167 4.302 4.470 -0.001 0.000 0.236 46 S C 1.617 176.289 174.600 0.121 0.000 1.007 46 S CA 1.654 59.908 58.200 0.089 0.000 0.965 46 S CB -1.645 61.601 63.200 0.077 0.000 0.773 46 S HN 0.625 nan 8.310 nan 0.000 0.504 47 T N 0.642 115.290 114.554 0.157 0.000 2.708 47 T HA 0.066 4.415 4.350 -0.001 0.000 0.266 47 T C 2.055 176.924 174.700 0.282 0.000 1.037 47 T CA 1.196 63.416 62.100 0.201 0.000 1.146 47 T CB -1.050 67.937 68.868 0.198 0.000 0.865 47 T HN 0.577 nan 8.240 nan 0.000 0.435 48 A N 1.658 124.648 122.820 0.283 0.000 1.930 48 A HA 0.090 4.410 4.320 -0.001 0.000 0.217 48 A C 2.394 180.023 177.584 0.074 0.000 1.175 48 A CA 1.173 53.287 52.037 0.128 0.000 0.627 48 A CB -0.726 18.234 19.000 -0.068 0.000 0.815 48 A HN 0.443 nan 8.150 nan 0.000 0.443 49 I N -0.160 120.453 120.570 0.072 0.000 2.163 49 I HA -0.215 3.954 4.170 -0.001 0.000 0.243 49 I C 2.565 178.723 176.117 0.068 0.000 1.085 49 I CA 1.624 62.956 61.300 0.054 0.000 1.347 49 I CB -1.243 36.791 38.000 0.057 0.000 1.044 49 I HN 0.320 nan 8.210 nan 0.000 0.408 50 R N 0.225 120.785 120.500 0.099 0.000 2.062 50 R HA -0.150 4.189 4.340 -0.001 0.000 0.229 50 R C 2.236 178.612 176.300 0.127 0.000 1.128 50 R CA 1.240 57.405 56.100 0.108 0.000 0.960 50 R CB -0.296 30.074 30.300 0.115 0.000 0.855 50 R HN 0.386 nan 8.270 nan 0.000 0.432 51 E N 0.810 121.112 120.200 0.169 0.000 2.077 51 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 51 E C 1.719 178.380 176.600 0.102 0.000 0.989 51 E CA 1.302 57.827 56.400 0.208 0.000 0.800 51 E CB -0.003 29.897 29.700 0.333 0.000 0.746 51 E HN 0.288 nan 8.360 nan 0.000 0.452 52 I N 0.701 121.304 120.570 0.055 0.000 2.286 52 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 52 I C 2.603 178.705 176.117 -0.024 0.000 1.104 52 I CA 1.159 62.446 61.300 -0.022 0.000 1.397 52 I CB -0.270 37.692 38.000 -0.063 0.000 1.072 52 I HN 0.219 nan 8.210 nan 0.000 0.417 53 S N 1.188 116.890 115.700 0.003 0.000 2.387 53 S HA -0.029 4.440 4.470 -0.001 0.000 0.226 53 S C 1.989 176.590 174.600 0.002 0.000 1.026 53 S CA 0.573 58.773 58.200 0.002 0.000 0.972 53 S CB -0.700 62.510 63.200 0.017 0.000 0.814 53 S HN 0.352 nan 8.310 nan 0.000 0.477 54 L N 0.147 121.381 121.223 0.019 0.000 2.027 54 L HA -0.008 4.331 4.340 -0.001 0.000 0.206 54 L C 2.616 179.436 176.870 -0.083 0.000 1.074 54 L CA 0.810 55.657 54.840 0.012 0.000 0.745 54 L CB -0.718 41.401 42.059 0.100 0.000 0.898 54 L HN 0.293 nan 8.230 nan 0.000 0.433 55 L N 0.302 121.437 121.223 -0.146 0.000 2.083 55 L HA -0.198 4.141 4.340 -0.001 0.000 0.209 55 L C 2.472 179.263 176.870 -0.131 0.000 1.083 55 L CA 1.694 56.396 54.840 -0.230 0.000 0.752 55 L CB -0.785 41.169 42.059 -0.174 0.000 0.899 55 L HN 0.155 nan 8.230 nan 0.000 0.433 56 K N -0.885 119.465 120.400 -0.084 0.000 2.280 56 K HA -0.166 4.153 4.320 -0.001 0.000 0.202 56 K C 1.758 178.333 176.600 -0.041 0.000 1.047 56 K CA 1.069 57.319 56.287 -0.061 0.000 0.942 56 K CB 0.101 32.573 32.500 -0.047 0.000 0.739 56 K HN 0.407 nan 8.250 nan 0.000 0.457 57 E N -0.278 119.899 120.200 -0.038 0.000 2.400 57 E HA 0.056 4.405 4.350 -0.001 0.000 0.195 57 E C -0.345 176.248 176.600 -0.013 0.000 1.012 57 E CA 0.074 56.465 56.400 -0.014 0.000 0.875 57 E CB 0.463 30.164 29.700 0.002 0.000 0.859 57 E HN 0.152 nan 8.360 nan 0.000 0.498 58 L N 2.296 123.499 121.223 -0.032 0.000 2.321 58 L HA 0.275 4.614 4.340 -0.001 0.000 0.272 58 L C -0.178 176.667 176.870 -0.042 0.000 1.050 58 L CA -0.365 54.493 54.840 0.030 0.000 0.893 58 L CB 0.572 42.616 42.059 -0.025 0.000 1.272 58 L HN -0.028 nan 8.230 nan 0.000 0.435 59 N N 3.171 121.849 118.700 -0.036 0.000 2.527 59 N HA 0.214 4.953 4.740 -0.001 0.000 0.236 59 N C -1.323 173.960 175.510 -0.378 0.000 0.999 59 N CA -0.304 52.658 53.050 -0.146 0.000 0.935 59 N CB 0.622 39.068 38.487 -0.070 0.000 1.132 59 N HN 0.611 nan 8.380 nan 0.000 0.511 60 H N 2.768 121.542 119.070 -0.493 0.000 3.086 60 H HA 0.286 4.842 4.556 -0.001 0.000 0.353 60 H C -2.109 173.015 175.328 -0.341 0.000 1.134 60 H CA -1.002 54.672 56.048 -0.623 0.000 1.248 60 H CB 1.899 31.030 29.762 -1.051 0.000 1.878 60 H HN 0.280 nan 8.280 nan 0.000 0.527 61 P HA -0.114 nan 4.420 nan 0.000 0.218 61 P C -0.344 176.918 177.300 -0.063 0.000 1.146 61 P CA 1.484 64.407 63.100 -0.295 0.000 0.820 61 P CB 0.164 31.628 31.700 -0.393 0.000 0.778 62 N N -1.241 117.582 118.700 0.206 0.000 2.389 62 N HA 0.263 5.002 4.740 -0.001 0.000 0.260 62 N C -0.380 175.154 175.510 0.040 0.000 1.191 62 N CA -0.124 52.985 53.050 0.098 0.000 0.885 62 N CB 0.330 38.861 38.487 0.073 0.000 1.162 62 N HN 0.107 nan 8.380 nan 0.000 0.512 63 I N 0.974 121.563 120.570 0.031 0.000 2.533 63 I HA 0.266 4.435 4.170 -0.001 0.000 0.290 63 I C 0.071 176.183 176.117 -0.009 0.000 1.056 63 I CA -1.426 59.884 61.300 0.018 0.000 1.057 63 I CB 2.042 40.021 38.000 -0.035 0.000 1.240 63 I HN -0.176 nan 8.210 nan 0.000 0.423 64 V N 3.467 123.393 119.914 0.020 0.000 2.752 64 V HA -0.008 4.111 4.120 -0.001 0.000 0.306 64 V C 0.456 176.575 176.094 0.042 0.000 1.099 64 V CA -0.272 62.045 62.300 0.029 0.000 1.240 64 V CB -0.534 31.320 31.823 0.052 0.000 0.887 64 V HN 0.682 nan 8.190 nan 0.000 0.499 65 K N 3.157 123.594 120.400 0.062 0.000 2.297 65 K HA 0.434 4.754 4.320 -0.001 0.000 0.286 65 K C -0.585 176.082 176.600 0.112 0.000 1.053 65 K CA -0.739 55.575 56.287 0.045 0.000 0.940 65 K CB 1.322 33.834 32.500 0.021 0.000 1.019 65 K HN 0.581 nan 8.250 nan 0.000 0.475 66 L N 5.400 126.632 121.223 0.015 0.000 2.281 66 L HA 0.139 4.478 4.340 -0.001 0.000 0.285 66 L C 0.431 177.227 176.870 -0.123 0.000 1.074 66 L CA 0.410 55.161 54.840 -0.147 0.000 0.817 66 L CB 0.546 42.468 42.059 -0.229 0.000 1.168 66 L HN 0.718 nan 8.230 nan 0.000 0.434 67 L N 2.731 123.878 121.223 -0.126 0.000 2.145 67 L HA 0.284 4.624 4.340 -0.001 0.000 0.201 67 L C 0.172 176.997 176.870 -0.075 0.000 1.075 67 L CA 0.467 55.273 54.840 -0.057 0.000 0.773 67 L CB 0.006 42.066 42.059 0.001 0.000 0.936 67 L HN 0.617 nan 8.230 nan 0.000 0.451 68 D N -1.979 118.342 120.400 -0.131 0.000 2.623 68 D HA 0.409 5.048 4.640 -0.001 0.000 0.241 68 D C -1.512 174.684 176.300 -0.173 0.000 1.241 68 D CA -0.211 53.725 54.000 -0.106 0.000 0.788 68 D CB 3.007 43.791 40.800 -0.026 0.000 1.413 68 D HN -0.357 nan 8.370 nan 0.000 0.429 69 V N 2.521 122.351 119.914 -0.141 0.000 2.483 69 V HA 0.503 4.622 4.120 -0.001 0.000 0.297 69 V C -0.165 175.858 176.094 -0.118 0.000 1.027 69 V CA -0.562 61.633 62.300 -0.175 0.000 0.855 69 V CB 1.570 33.260 31.823 -0.223 0.000 0.995 69 V HN 0.420 nan 8.190 nan 0.000 0.424 70 I N 4.635 125.170 120.570 -0.058 0.000 2.362 70 I HA 0.423 4.592 4.170 -0.001 0.000 0.289 70 I C -0.497 175.679 176.117 0.098 0.000 0.994 70 I CA -0.522 60.802 61.300 0.040 0.000 1.158 70 I CB 1.169 39.205 38.000 0.060 0.000 1.315 70 I HN 0.538 nan 8.210 nan 0.000 0.451 71 H N 5.027 124.133 119.070 0.059 0.000 2.597 71 H HA 0.380 4.935 4.556 -0.001 0.000 0.303 71 H C -0.144 175.218 175.328 0.057 0.000 1.057 71 H CA -0.302 55.771 56.048 0.042 0.000 1.261 71 H CB 1.166 30.937 29.762 0.015 0.000 1.397 71 H HN 0.644 nan 8.280 nan 0.000 0.461 72 T N -0.407 114.288 114.554 0.235 0.000 2.949 72 T HA 0.220 4.569 4.350 -0.001 0.000 0.287 72 T C 1.358 176.103 174.700 0.076 0.000 1.034 72 T CA -0.883 61.297 62.100 0.134 0.000 1.018 72 T CB 1.974 70.927 68.868 0.142 0.000 1.135 72 T HN 0.545 nan 8.240 nan 0.000 0.532 73 E N 1.128 121.347 120.200 0.032 0.000 2.113 73 E HA -0.287 4.062 4.350 -0.001 0.000 0.210 73 E C 0.976 177.586 176.600 0.017 0.000 1.040 73 E CA 2.350 58.754 56.400 0.008 0.000 0.847 73 E CB -0.108 29.596 29.700 0.007 0.000 0.755 73 E HN 0.815 nan 8.360 nan 0.000 0.459 74 N N -0.874 117.842 118.700 0.028 0.000 2.160 74 N HA 0.168 4.908 4.740 -0.001 0.000 0.226 74 N C -0.723 174.780 175.510 -0.011 0.000 1.256 74 N CA -0.073 52.984 53.050 0.011 0.000 0.890 74 N CB 0.833 39.326 38.487 0.011 0.000 1.116 74 N HN -0.124 nan 8.380 nan 0.000 0.517 75 K N 0.121 120.515 120.400 -0.010 0.000 2.523 75 K HA 0.452 4.771 4.320 -0.001 0.000 0.257 75 K C -2.116 174.413 176.600 -0.118 0.000 0.932 75 K CA -0.767 55.444 56.287 -0.126 0.000 0.812 75 K CB 2.165 34.549 32.500 -0.193 0.000 1.326 75 K HN -0.010 nan 8.250 nan 0.000 0.433 76 L N 3.937 125.015 121.223 -0.243 0.000 2.349 76 L HA 0.485 4.824 4.340 -0.001 0.000 0.278 76 L C -1.798 174.879 176.870 -0.323 0.000 0.996 76 L CA -0.301 54.425 54.840 -0.190 0.000 0.825 76 L CB 0.758 42.714 42.059 -0.171 0.000 1.243 76 L HN 0.515 nan 8.230 nan 0.000 0.412 77 Y N 5.122 125.344 120.300 -0.130 0.000 2.360 77 Y HA 0.571 5.120 4.550 -0.001 0.000 0.337 77 Y C -0.272 175.496 175.900 -0.220 0.000 1.039 77 Y CA -0.792 57.219 58.100 -0.147 0.000 1.109 77 Y CB 1.510 39.894 38.460 -0.125 0.000 1.201 77 Y HN 0.302 nan 8.280 nan 0.000 0.458 78 L N 4.571 125.741 121.223 -0.089 0.000 2.296 78 L HA 0.543 4.882 4.340 -0.001 0.000 0.286 78 L C -0.867 175.842 176.870 -0.268 0.000 1.023 78 L CA -1.012 53.661 54.840 -0.279 0.000 0.812 78 L CB 1.411 43.278 42.059 -0.319 0.000 1.223 78 L HN 0.362 nan 8.230 nan 0.000 0.421 79 V N 4.153 123.842 119.914 -0.374 0.000 2.334 79 V HA 0.413 4.532 4.120 -0.001 0.000 0.281 79 V C -0.274 175.675 176.094 -0.241 0.000 1.016 79 V CA -0.329 61.818 62.300 -0.254 0.000 0.832 79 V CB 1.146 32.819 31.823 -0.250 0.000 0.999 79 V HN 0.420 nan 8.190 nan 0.000 0.439 80 F N 2.401 122.347 119.950 -0.007 0.000 2.470 80 F HA 0.462 4.988 4.527 -0.001 0.000 0.329 80 F C 0.969 176.800 175.800 0.050 0.000 1.072 80 F CA -0.887 57.126 58.000 0.021 0.000 0.989 80 F CB 1.254 40.277 39.000 0.038 0.000 1.193 80 F HN 0.624 nan 8.300 nan 0.000 0.481 81 E N 1.557 121.908 120.200 0.252 0.000 2.459 81 E HA -0.045 4.304 4.350 -0.001 0.000 0.264 81 E C -1.332 175.399 176.600 0.218 0.000 1.055 81 E CA -0.240 56.274 56.400 0.189 0.000 0.957 81 E CB 0.703 30.472 29.700 0.116 0.000 0.952 81 E HN 0.527 nan 8.360 nan 0.000 0.448 82 F N 2.823 122.815 119.950 0.069 0.000 2.420 82 F HA 0.452 4.978 4.527 -0.001 0.000 0.342 82 F C -1.346 174.474 175.800 0.033 0.000 1.113 82 F CA -0.887 57.144 58.000 0.050 0.000 1.059 82 F CB 0.756 39.788 39.000 0.054 0.000 1.128 82 F HN 0.352 nan 8.300 nan 0.000 0.475 83 L N 6.657 127.377 121.223 -0.839 0.000 2.381 83 L HA 0.293 4.632 4.340 -0.001 0.000 0.274 83 L C 0.884 177.182 176.870 -0.955 0.000 0.988 83 L CA -0.795 53.623 54.840 -0.703 0.000 0.824 83 L CB 1.622 43.482 42.059 -0.330 0.000 1.263 83 L HN 0.793 nan 8.230 nan 0.000 0.410 84 H N 2.503 121.119 119.070 -0.757 0.000 2.286 84 H HA -0.250 4.305 4.556 -0.001 0.000 0.284 84 H C 0.502 175.657 175.328 -0.289 0.000 1.116 84 H CA 2.736 58.541 56.048 -0.406 0.000 1.175 84 H CB 0.369 30.027 29.762 -0.174 0.000 1.347 84 H HN 0.714 nan 8.280 nan 0.000 0.475 85 Q N -0.770 118.961 119.800 -0.115 0.000 2.832 85 Q HA 0.235 4.574 4.340 -0.001 0.000 0.329 85 Q C -1.644 174.298 176.000 -0.097 0.000 0.816 85 Q CA -0.562 55.177 55.803 -0.106 0.000 0.804 85 Q CB 1.495 30.234 28.738 0.002 0.000 1.376 85 Q HN 0.351 nan 8.270 nan 0.000 0.503 86 D N -0.381 119.985 120.400 -0.056 0.000 2.340 86 D HA 0.279 4.918 4.640 -0.001 0.000 0.243 86 D C 0.643 176.953 176.300 0.016 0.000 0.988 86 D CA -0.880 53.084 54.000 -0.060 0.000 0.959 86 D CB 1.158 41.915 40.800 -0.072 0.000 1.226 86 D HN 0.586 nan 8.370 nan 0.000 0.509 87 L N -0.222 120.998 121.223 -0.004 0.000 2.013 87 L HA -0.226 4.113 4.340 -0.001 0.000 0.212 87 L C 2.159 179.118 176.870 0.149 0.000 1.073 87 L CA 1.748 56.645 54.840 0.095 0.000 0.753 87 L CB -0.358 41.721 42.059 0.034 0.000 0.890 87 L HN 0.516 nan 8.230 nan 0.000 0.432 88 K N 0.754 121.198 120.400 0.072 0.000 2.015 88 K HA -0.275 4.044 4.320 -0.001 0.000 0.216 88 K C 1.971 178.622 176.600 0.085 0.000 1.052 88 K CA 1.953 58.283 56.287 0.072 0.000 0.937 88 K CB -0.293 32.229 32.500 0.036 0.000 0.719 88 K HN -0.014 nan 8.250 nan 0.000 0.446 89 K N -0.619 119.829 120.400 0.081 0.000 2.074 89 K HA -0.134 4.185 4.320 -0.001 0.000 0.209 89 K C 1.994 178.697 176.600 0.172 0.000 1.048 89 K CA 1.717 58.063 56.287 0.098 0.000 0.926 89 K CB -0.554 31.994 32.500 0.080 0.000 0.713 89 K HN 0.218 nan 8.250 nan 0.000 0.444 90 F N 0.476 120.452 119.950 0.044 0.000 2.186 90 F HA -0.073 4.453 4.527 -0.001 0.000 0.299 90 F C 1.924 177.768 175.800 0.074 0.000 1.090 90 F CA 1.330 59.372 58.000 0.069 0.000 1.307 90 F CB -0.182 38.870 39.000 0.088 0.000 1.019 90 F HN -0.013 nan 8.300 nan 0.000 0.489 91 M N -0.174 119.428 119.600 0.003 0.000 2.099 91 M HA -0.201 4.278 4.480 -0.001 0.000 0.262 91 M C 1.861 178.104 176.300 -0.095 0.000 1.067 91 M CA 1.864 57.105 55.300 -0.097 0.000 1.124 91 M CB -0.436 32.181 32.600 0.028 0.000 1.353 91 M HN -0.046 nan 8.290 nan 0.000 0.410 92 D N 0.542 120.930 120.400 -0.019 0.000 2.092 92 D HA -0.129 4.510 4.640 -0.001 0.000 0.193 92 D C 1.744 178.028 176.300 -0.028 0.000 0.994 92 D CA 1.735 55.730 54.000 -0.008 0.000 0.828 92 D CB -0.401 40.414 40.800 0.025 0.000 0.963 92 D HN 0.362 nan 8.370 nan 0.000 0.450 93 A N -0.279 122.531 122.820 -0.017 0.000 2.272 93 A HA -0.055 4.265 4.320 -0.001 0.000 0.213 93 A C 1.932 179.471 177.584 -0.075 0.000 1.183 93 A CA 1.233 53.264 52.037 -0.009 0.000 0.719 93 A CB -0.082 18.955 19.000 0.061 0.000 0.771 93 A HN 0.119 nan 8.150 nan 0.000 0.484 94 S N -1.832 113.773 115.700 -0.158 0.000 2.728 94 S HA 0.454 4.923 4.470 -0.001 0.000 0.257 94 S C 0.807 175.330 174.600 -0.129 0.000 1.060 94 S CA 0.124 58.198 58.200 -0.211 0.000 1.126 94 S CB 0.248 63.160 63.200 -0.481 0.000 1.099 94 S HN 0.759 nan 8.310 nan 0.000 0.617 95 A N 1.615 124.381 122.820 -0.089 0.000 2.531 95 A HA 0.514 4.833 4.320 -0.001 0.000 0.236 95 A C 0.884 178.443 177.584 -0.040 0.000 1.062 95 A CA 0.530 52.534 52.037 -0.055 0.000 0.760 95 A CB -0.047 18.933 19.000 -0.034 0.000 0.995 95 A HN 0.831 nan 8.150 nan 0.000 0.501 96 L N 0.971 122.172 121.223 -0.036 0.000 2.357 96 L HA -0.257 4.082 4.340 -0.001 0.000 0.487 96 L C 1.789 178.641 176.870 -0.031 0.000 1.817 96 L CA 3.735 58.559 54.840 -0.028 0.000 3.133 96 L CB -1.577 40.471 42.059 -0.018 0.000 1.446 96 L HN 1.188 nan 8.230 nan 0.000 0.816 97 T N -0.841 113.693 114.554 -0.035 0.000 2.978 97 T HA 0.532 4.881 4.350 -0.001 0.000 0.262 97 T C 1.370 176.045 174.700 -0.042 0.000 1.063 97 T CA 1.308 63.388 62.100 -0.033 0.000 1.140 97 T CB -0.642 68.211 68.868 -0.025 0.000 0.886 97 T HN 2.303 nan 8.240 nan 0.000 0.470 98 G N 1.273 110.038 108.800 -0.059 0.000 2.764 98 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.686 98 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.686 98 G C -0.518 174.337 174.900 -0.075 0.000 1.258 98 G CA -0.609 44.454 45.100 -0.062 0.000 0.846 98 G HN 0.680 nan 8.290 nan 0.000 0.596 99 I N 3.758 124.275 120.570 -0.089 0.000 2.668 99 I HA 0.151 4.320 4.170 -0.001 0.000 0.285 99 I C -1.247 174.868 176.117 -0.003 0.000 1.168 99 I CA -1.173 60.092 61.300 -0.058 0.000 1.424 99 I CB 0.632 38.626 38.000 -0.010 0.000 1.377 99 I HN 0.316 nan 8.210 nan 0.000 0.560 100 P HA -0.034 nan 4.420 nan 0.000 0.267 100 P C 0.764 178.070 177.300 0.010 0.000 1.200 100 P CA -0.350 62.753 63.100 0.004 0.000 0.772 100 P CB 0.644 32.346 31.700 0.002 0.000 0.855 101 L N 3.785 125.019 121.223 0.019 0.000 2.017 101 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 101 L C -0.691 176.192 176.870 0.022 0.000 1.073 101 L CA 2.713 57.582 54.840 0.049 0.000 0.745 101 L CB -2.516 39.574 42.059 0.050 0.000 0.894 101 L HN 0.376 nan 8.230 nan 0.000 0.432 102 P HA -0.137 nan 4.420 nan 0.000 0.220 102 P C 1.806 179.056 177.300 -0.083 0.000 1.148 102 P CA 0.761 63.825 63.100 -0.059 0.000 0.803 102 P CB 0.086 31.751 31.700 -0.059 0.000 0.782 103 L N -1.015 120.144 121.223 -0.107 0.000 2.179 103 L HA 0.009 4.348 4.340 -0.001 0.000 0.208 103 L C 2.019 178.718 176.870 -0.285 0.000 1.096 103 L CA 1.388 56.072 54.840 -0.259 0.000 0.779 103 L CB -0.947 40.944 42.059 -0.279 0.000 0.922 103 L HN -0.122 nan 8.230 nan 0.000 0.443 104 I N -0.421 120.112 120.570 -0.061 0.000 2.226 104 I HA -0.317 3.853 4.170 -0.001 0.000 0.245 104 I C 2.488 178.687 176.117 0.135 0.000 1.100 104 I CA 1.506 62.861 61.300 0.092 0.000 1.374 104 I CB -0.384 37.736 38.000 0.201 0.000 1.057 104 I HN 0.303 nan 8.210 nan 0.000 0.413 105 K N 0.606 121.069 120.400 0.105 0.000 2.097 105 K HA -0.192 4.127 4.320 -0.001 0.000 0.205 105 K C 2.343 179.058 176.600 0.190 0.000 1.050 105 K CA 1.717 58.078 56.287 0.124 0.000 0.938 105 K CB -0.069 32.324 32.500 -0.180 0.000 0.718 105 K HN 0.115 nan 8.250 nan 0.000 0.442 106 S N -0.360 115.385 115.700 0.075 0.000 2.356 106 S HA -0.149 4.320 4.470 -0.001 0.000 0.223 106 S C 1.895 176.651 174.600 0.260 0.000 1.032 106 S CA 0.909 59.185 58.200 0.127 0.000 1.005 106 S CB -0.416 62.798 63.200 0.023 0.000 0.867 106 S HN 0.407 nan 8.310 nan 0.000 0.449 107 Y N 1.167 121.523 120.300 0.093 0.000 2.207 107 Y HA -0.052 4.497 4.550 -0.001 0.000 0.287 107 Y C 2.319 178.243 175.900 0.040 0.000 1.156 107 Y CA 0.702 58.836 58.100 0.058 0.000 1.182 107 Y CB -1.216 37.286 38.460 0.070 0.000 0.979 107 Y HN 0.321 nan 8.280 nan 0.000 0.521 108 L N -1.068 120.295 121.223 0.233 0.000 2.072 108 L HA -0.135 4.204 4.340 -0.001 0.000 0.205 108 L C 2.215 179.124 176.870 0.065 0.000 1.079 108 L CA 1.266 56.180 54.840 0.124 0.000 0.752 108 L CB -1.186 40.879 42.059 0.010 0.000 0.906 108 L HN 0.071 nan 8.230 nan 0.000 0.436 109 F N 0.689 120.528 119.950 -0.185 0.000 2.043 109 F HA -0.319 4.207 4.527 -0.001 0.000 0.297 109 F C 2.545 178.170 175.800 -0.291 0.000 1.121 109 F CA 2.306 59.942 58.000 -0.607 0.000 1.199 109 F CB -0.727 37.970 39.000 -0.505 0.000 0.968 109 F HN 0.243 nan 8.300 nan 0.000 0.478 110 Q N 0.043 119.744 119.800 -0.165 0.000 2.045 110 Q HA -0.242 4.097 4.340 -0.001 0.000 0.206 110 Q C 2.387 178.284 176.000 -0.172 0.000 0.991 110 Q CA 2.304 58.002 55.803 -0.175 0.000 0.851 110 Q CB -0.561 28.173 28.738 -0.006 0.000 0.911 110 Q HN 0.476 nan 8.270 nan 0.000 0.418 111 L N 0.300 121.454 121.223 -0.115 0.000 2.043 111 L HA -0.251 4.089 4.340 -0.001 0.000 0.212 111 L C 2.325 179.098 176.870 -0.162 0.000 1.075 111 L CA 1.067 55.830 54.840 -0.128 0.000 0.752 111 L CB -0.463 41.542 42.059 -0.089 0.000 0.891 111 L HN 0.269 nan 8.230 nan 0.000 0.432 112 L N -1.129 119.985 121.223 -0.182 0.000 2.217 112 L HA -0.174 4.165 4.340 -0.001 0.000 0.211 112 L C 2.636 179.369 176.870 -0.229 0.000 1.107 112 L CA 0.899 55.632 54.840 -0.177 0.000 0.783 112 L CB -0.325 41.644 42.059 -0.150 0.000 0.919 112 L HN 0.330 nan 8.230 nan 0.000 0.442 113 Q N -0.496 119.114 119.800 -0.317 0.000 2.083 113 Q HA -0.098 4.241 4.340 -0.001 0.000 0.198 113 Q C 2.315 178.103 176.000 -0.353 0.000 0.969 113 Q CA 1.292 56.928 55.803 -0.280 0.000 0.838 113 Q CB -0.251 28.315 28.738 -0.287 0.000 0.900 113 Q HN 0.581 nan 8.270 nan 0.000 0.436 114 G N 1.002 109.570 108.800 -0.386 0.000 2.418 114 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.217 114 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.217 114 G C 1.378 176.136 174.900 -0.237 0.000 1.158 114 G CA 0.240 45.067 45.100 -0.454 0.000 0.771 114 G HN 0.199 nan 8.290 nan 0.000 0.545 115 L N 0.502 121.592 121.223 -0.223 0.000 2.093 115 L HA -0.032 4.307 4.340 -0.001 0.000 0.208 115 L C 3.252 179.904 176.870 -0.362 0.000 1.085 115 L CA 1.450 56.106 54.840 -0.307 0.000 0.755 115 L CB -0.411 41.469 42.059 -0.297 0.000 0.904 115 L HN 0.353 nan 8.230 nan 0.000 0.435 116 A N -0.853 121.859 122.820 -0.179 0.000 1.969 116 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 116 A C 2.056 179.672 177.584 0.053 0.000 1.169 116 A CA 1.141 53.154 52.037 -0.041 0.000 0.635 116 A CB -0.719 18.282 19.000 0.000 0.000 0.810 116 A HN 0.434 nan 8.150 nan 0.000 0.445 117 F N 0.133 120.009 119.950 -0.125 0.000 2.146 117 F HA -0.210 4.316 4.527 -0.001 0.000 0.298 117 F C 2.470 178.341 175.800 0.117 0.000 1.096 117 F CA 1.645 59.637 58.000 -0.014 0.000 1.275 117 F CB -0.368 38.470 39.000 -0.271 0.000 1.008 117 F HN 0.306 nan 8.300 nan 0.000 0.480 118 C N -0.365 119.045 119.300 0.184 0.000 2.432 118 C HA -0.208 4.252 4.460 -0.001 0.000 0.277 118 C C 2.661 177.834 174.990 0.304 0.000 1.249 118 C CA 1.562 60.719 59.018 0.233 0.000 1.725 118 C CB -1.665 26.217 27.740 0.237 0.000 2.028 118 C HN 0.524 nan 8.230 nan 0.000 0.477 119 H N 0.410 119.600 119.070 0.201 0.000 2.423 119 H HA -0.096 4.459 4.556 -0.001 0.000 0.297 119 H C 2.286 177.716 175.328 0.170 0.000 1.075 119 H CA 1.391 57.602 56.048 0.271 0.000 1.342 119 H CB 0.003 29.890 29.762 0.209 0.000 1.395 119 H HN 0.576 nan 8.280 nan 0.000 0.530 120 S N -0.151 115.649 115.700 0.166 0.000 2.593 120 S HA -0.043 4.426 4.470 -0.001 0.000 0.217 120 S C 0.502 174.897 174.600 -0.342 0.000 0.966 120 S CA 0.154 58.321 58.200 -0.056 0.000 0.914 120 S CB -0.125 63.023 63.200 -0.086 0.000 0.776 120 S HN 0.444 nan 8.310 nan 0.000 0.523 121 H N 1.615 120.582 119.070 -0.171 0.000 2.475 121 H HA 0.360 4.915 4.556 -0.001 0.000 0.276 121 H C 0.397 175.597 175.328 -0.214 0.000 1.126 121 H CA -0.191 55.732 56.048 -0.208 0.000 1.023 121 H CB 0.250 29.864 29.762 -0.245 0.000 1.669 121 H HN 0.477 nan 8.280 nan 0.000 0.573 122 R N -1.449 118.885 120.500 -0.277 0.000 3.502 122 R HA -0.153 4.186 4.340 -0.001 0.000 0.266 122 R C -1.528 174.462 176.300 -0.517 0.000 1.077 122 R CA 0.628 56.187 56.100 -0.902 0.000 0.718 122 R CB -3.216 26.535 30.300 -0.916 0.000 1.120 122 R HN 0.115 nan 8.270 nan 0.000 0.457 123 V N 1.178 121.143 119.914 0.085 0.000 2.357 123 V HA 0.376 4.496 4.120 -0.001 0.000 0.284 123 V C 0.341 176.762 176.094 0.545 0.000 1.018 123 V CA -0.990 61.492 62.300 0.304 0.000 0.841 123 V CB 1.680 33.679 31.823 0.293 0.000 0.991 123 V HN 0.315 nan 8.190 nan 0.000 0.437 124 L N 4.965 126.486 121.223 0.497 0.000 2.290 124 L HA 0.343 4.682 4.340 -0.001 0.000 0.284 124 L C 1.381 178.342 176.870 0.151 0.000 1.078 124 L CA 0.182 55.205 54.840 0.305 0.000 0.815 124 L CB 1.017 43.165 42.059 0.149 0.000 1.162 124 L HN 0.790 nan 8.230 nan 0.000 0.435 125 H N 5.960 125.035 119.070 0.008 0.000 2.343 125 H HA 0.008 4.563 4.556 -0.001 0.000 0.303 125 H C 0.744 175.932 175.328 -0.233 0.000 1.068 125 H CA 1.622 57.536 56.048 -0.223 0.000 1.359 125 H CB 0.631 30.185 29.762 -0.347 0.000 1.402 125 H HN 0.681 nan 8.280 nan 0.000 0.515 126 R N -0.749 119.765 120.500 0.022 0.000 3.785 126 R HA -0.178 4.161 4.340 -0.001 0.000 0.476 126 R C -0.409 175.891 176.300 0.001 0.000 0.905 126 R CA 1.344 57.370 56.100 -0.124 0.000 1.412 126 R CB -1.462 28.598 30.300 -0.401 0.000 2.077 126 R HN 0.377 nan 8.270 nan 0.000 0.504 127 D N 0.224 120.761 120.400 0.229 0.000 2.914 127 D HA 0.229 4.868 4.640 -0.001 0.000 0.349 127 D C -0.469 175.870 176.300 0.065 0.000 1.540 127 D CA -0.160 53.912 54.000 0.120 0.000 0.778 127 D CB 0.368 41.181 40.800 0.022 0.000 1.213 127 D HN 0.091 nan 8.370 nan 0.000 0.451 128 L N 2.044 123.195 121.223 -0.119 0.000 2.534 128 L HA 0.154 4.493 4.340 -0.001 0.000 0.271 128 L C 0.665 177.331 176.870 -0.340 0.000 1.178 128 L CA 0.711 55.335 54.840 -0.359 0.000 0.907 128 L CB 0.078 41.936 42.059 -0.335 0.000 1.164 128 L HN 0.109 nan 8.230 nan 0.000 0.482 129 K N 2.776 122.929 120.400 -0.412 0.000 2.548 129 K HA 0.461 4.780 4.320 -0.001 0.000 0.282 129 K C -2.759 173.602 176.600 -0.399 0.000 1.006 129 K CA -1.691 54.191 56.287 -0.674 0.000 0.892 129 K CB 1.485 33.617 32.500 -0.614 0.000 1.499 129 K HN -0.113 nan 8.250 nan 0.000 0.433 130 P HA -0.150 nan 4.420 nan 0.000 0.218 130 P C 0.709 177.941 177.300 -0.113 0.000 1.149 130 P CA 1.325 64.338 63.100 -0.145 0.000 0.817 130 P CB 0.147 31.829 31.700 -0.029 0.000 0.785 131 Q N -0.875 118.854 119.800 -0.118 0.000 2.291 131 Q HA -0.103 4.236 4.340 -0.001 0.000 0.206 131 Q C 1.179 177.109 176.000 -0.117 0.000 0.976 131 Q CA 1.107 56.849 55.803 -0.100 0.000 0.875 131 Q CB -0.674 28.007 28.738 -0.096 0.000 0.927 131 Q HN 0.295 nan 8.270 nan 0.000 0.450 132 N N -0.621 117.995 118.700 -0.140 0.000 2.203 132 N HA 0.157 4.896 4.740 -0.001 0.000 0.207 132 N C -0.756 174.670 175.510 -0.141 0.000 1.130 132 N CA 0.156 53.131 53.050 -0.125 0.000 0.861 132 N CB 0.759 39.187 38.487 -0.099 0.000 1.005 132 N HN 0.192 nan 8.380 nan 0.000 0.507 133 L N 1.403 122.530 121.223 -0.159 0.000 2.282 133 L HA 0.498 4.838 4.340 -0.001 0.000 0.288 133 L C -0.295 176.474 176.870 -0.169 0.000 1.033 133 L CA -0.505 54.233 54.840 -0.170 0.000 0.807 133 L CB 1.510 43.458 42.059 -0.185 0.000 1.209 133 L HN -0.255 nan 8.230 nan 0.000 0.423 134 L N 5.087 126.200 121.223 -0.182 0.000 2.334 134 L HA 0.663 5.002 4.340 -0.001 0.000 0.276 134 L C -0.236 176.488 176.870 -0.242 0.000 1.014 134 L CA -0.782 53.941 54.840 -0.195 0.000 0.815 134 L CB 2.135 44.083 42.059 -0.186 0.000 1.268 134 L HN 0.578 nan 8.230 nan 0.000 0.428 135 I N -0.352 120.070 120.570 -0.247 0.000 2.646 135 I HA 0.601 4.770 4.170 -0.001 0.000 0.299 135 I C -0.866 175.124 176.117 -0.212 0.000 1.036 135 I CA -0.703 60.426 61.300 -0.286 0.000 1.074 135 I CB 2.071 39.838 38.000 -0.389 0.000 1.258 135 I HN 0.622 nan 8.210 nan 0.000 0.430 136 N N 1.687 120.277 118.700 -0.183 0.000 2.563 136 N HA 0.316 5.055 4.740 -0.001 0.000 0.288 136 N C 0.537 175.940 175.510 -0.179 0.000 1.246 136 N CA -0.155 52.807 53.050 -0.147 0.000 0.946 136 N CB 0.825 39.255 38.487 -0.096 0.000 1.213 136 N HN 0.744 nan 8.380 nan 0.000 0.578 137 T N -3.965 110.488 114.554 -0.168 0.000 3.129 137 T HA 0.183 4.533 4.350 -0.001 0.000 0.251 137 T C 0.156 174.792 174.700 -0.106 0.000 1.117 137 T CA 0.477 62.456 62.100 -0.202 0.000 1.034 137 T CB -0.306 68.443 68.868 -0.198 0.000 0.968 137 T HN 0.546 nan 8.240 nan 0.000 0.526 138 E N 0.575 120.733 120.200 -0.069 0.000 2.476 138 E HA 0.447 4.796 4.350 -0.001 0.000 0.199 138 E C 1.534 178.125 176.600 -0.016 0.000 1.021 138 E CA 0.467 56.846 56.400 -0.034 0.000 0.907 138 E CB 0.406 30.092 29.700 -0.023 0.000 0.974 138 E HN 0.534 nan 8.360 nan 0.000 0.489 139 G N 0.169 108.964 108.800 -0.008 0.000 2.184 139 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.206 139 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.206 139 G C 0.472 175.452 174.900 0.134 0.000 0.995 139 G CA -0.220 44.918 45.100 0.063 0.000 0.651 139 G HN 0.479 nan 8.290 nan 0.000 0.511 140 A N -0.152 122.690 122.820 0.038 0.000 2.366 140 A HA 0.797 5.117 4.320 -0.001 0.000 0.249 140 A C 0.150 177.681 177.584 -0.088 0.000 1.084 140 A CA 0.533 52.571 52.037 0.002 0.000 0.794 140 A CB 0.735 19.711 19.000 -0.041 0.000 1.034 140 A HN 1.421 nan 8.150 nan 0.000 0.491 141 I N -0.086 120.398 120.570 -0.144 0.000 2.769 141 I HA 0.515 4.685 4.170 -0.001 0.000 0.298 141 I C -1.189 174.825 176.117 -0.171 0.000 1.128 141 I CA -0.746 60.383 61.300 -0.284 0.000 1.031 141 I CB 1.982 39.632 38.000 -0.584 0.000 1.235 141 I HN 0.717 nan 8.210 nan 0.000 0.423 142 K N 7.355 127.657 120.400 -0.162 0.000 2.426 142 K HA 0.511 4.831 4.320 -0.001 0.000 0.251 142 K C -1.417 175.139 176.600 -0.074 0.000 0.941 142 K CA -0.888 55.344 56.287 -0.091 0.000 0.808 142 K CB 2.543 35.006 32.500 -0.062 0.000 1.265 142 K HN 0.509 nan 8.250 nan 0.000 0.432 143 L N 1.786 123.002 121.223 -0.011 0.000 2.416 143 L HA 0.421 4.760 4.340 -0.001 0.000 0.272 143 L C 0.301 177.303 176.870 0.220 0.000 1.161 143 L CA -0.120 54.745 54.840 0.042 0.000 0.845 143 L CB 0.647 42.772 42.059 0.109 0.000 1.119 143 L HN 0.802 nan 8.230 nan 0.000 0.464 144 A N 1.607 124.530 122.820 0.171 0.000 2.530 144 A HA 0.614 4.933 4.320 -0.001 0.000 0.288 144 A C -0.746 176.991 177.584 0.255 0.000 1.172 144 A CA -0.445 51.720 52.037 0.213 0.000 0.733 144 A CB 1.298 20.281 19.000 -0.029 0.000 1.320 144 A HN 0.684 nan 8.150 nan 0.000 0.419 145 D N -1.405 119.104 120.400 0.182 0.000 3.187 145 D HA -0.130 4.509 4.640 -0.001 0.000 0.244 145 D C -0.654 175.669 176.300 0.038 0.000 1.114 145 D CA 0.797 54.835 54.000 0.063 0.000 0.920 145 D CB -1.214 39.557 40.800 -0.047 0.000 0.970 145 D HN 0.426 nan 8.370 nan 0.000 0.418 146 F N -0.359 119.553 119.950 -0.063 0.000 2.660 146 F HA 0.334 4.860 4.527 -0.001 0.000 0.297 146 F C 2.198 177.935 175.800 -0.105 0.000 1.132 146 F CA 0.322 58.226 58.000 -0.159 0.000 1.372 146 F CB 0.377 39.361 39.000 -0.027 0.000 1.003 146 F HN 0.314 nan 8.300 nan 0.000 0.524 147 G N -0.251 108.568 108.800 0.032 0.000 2.470 147 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.220 147 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.220 147 G C 1.416 176.307 174.900 -0.015 0.000 1.121 147 G CA 0.533 45.655 45.100 0.036 0.000 0.766 147 G HN 0.410 nan 8.290 nan 0.000 0.553 148 L N 0.360 121.508 121.223 -0.126 0.000 2.728 148 L HA 0.425 4.764 4.340 -0.001 0.000 0.238 148 L C 1.462 178.233 176.870 -0.166 0.000 1.143 148 L CA -0.525 54.239 54.840 -0.127 0.000 0.937 148 L CB 0.301 42.256 42.059 -0.173 0.000 1.225 148 L HN 0.176 nan 8.230 nan 0.000 0.507 149 A N 0.758 123.477 122.820 -0.169 0.000 2.332 149 A HA 0.678 4.997 4.320 -0.001 0.000 0.258 149 A C -0.030 177.575 177.584 0.034 0.000 1.087 149 A CA -0.089 51.877 52.037 -0.119 0.000 0.802 149 A CB 0.436 19.403 19.000 -0.056 0.000 1.042 149 A HN 0.177 nan 8.150 nan 0.000 0.489 150 R N -0.331 120.216 120.500 0.079 0.000 2.584 150 R HA 0.533 4.872 4.340 -0.001 0.000 0.276 150 R C -0.822 175.581 176.300 0.172 0.000 1.046 150 R CA -0.377 55.796 56.100 0.123 0.000 0.906 150 R CB 1.721 32.092 30.300 0.119 0.000 1.215 150 R HN 0.919 nan 8.270 nan 0.000 0.449 151 A N 3.010 125.910 122.820 0.132 0.000 2.409 151 A HA 0.358 4.678 4.320 -0.001 0.000 0.267 151 A C 0.285 177.946 177.584 0.128 0.000 1.127 151 A CA -0.255 51.827 52.037 0.075 0.000 0.795 151 A CB -0.521 18.494 19.000 0.025 0.000 1.061 151 A HN 0.661 nan 8.150 nan 0.000 0.502 152 F N 1.756 121.735 119.950 0.049 0.000 2.925 152 F HA 0.476 5.002 4.527 -0.001 0.000 0.302 152 F C 1.156 176.962 175.800 0.010 0.000 1.189 152 F CA -0.404 57.615 58.000 0.032 0.000 1.346 152 F CB -0.208 38.807 39.000 0.025 0.000 0.954 152 F HN 0.470 nan 8.300 nan 0.000 0.506 153 G N 0.577 109.306 108.800 -0.119 0.000 2.462 153 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.220 153 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.220 153 G C 0.392 175.297 174.900 0.009 0.000 1.121 153 G CA 0.876 45.922 45.100 -0.090 0.000 0.758 153 G HN 0.331 nan 8.290 nan 0.000 0.559 154 V N 0.650 120.594 119.914 0.050 0.000 2.769 154 V HA 0.446 4.565 4.120 -0.001 0.000 0.312 154 V C -2.185 173.961 176.094 0.087 0.000 1.061 154 V CA -1.877 60.454 62.300 0.051 0.000 0.931 154 V CB 2.571 34.419 31.823 0.042 0.000 1.010 154 V HN -0.039 nan 8.190 nan 0.000 0.433 155 P HA 0.163 nan 4.420 nan 0.000 0.271 155 P C -0.993 176.353 177.300 0.075 0.000 1.216 155 P CA 0.001 63.061 63.100 -0.067 0.000 0.771 155 P CB 0.481 31.897 31.700 -0.473 0.000 0.864 156 V N 5.249 125.293 119.914 0.216 0.000 2.406 156 V HA 0.227 4.346 4.120 -0.001 0.000 0.272 156 V C 0.889 177.299 176.094 0.526 0.000 1.043 156 V CA -0.366 62.145 62.300 0.351 0.000 0.915 156 V CB 0.446 32.472 31.823 0.338 0.000 0.988 156 V HN 0.482 nan 8.190 nan 0.000 0.466 157 R N 2.386 123.169 120.500 0.472 0.000 2.582 157 R HA 0.376 4.715 4.340 -0.001 0.000 0.271 157 R C 0.208 176.725 176.300 0.362 0.000 1.078 157 R CA -0.358 55.959 56.100 0.360 0.000 1.127 157 R CB 0.592 31.008 30.300 0.194 0.000 1.038 157 R HN 0.603 nan 8.270 nan 0.000 0.500 158 T N 2.113 116.744 114.554 0.130 0.000 2.856 158 T HA 0.177 4.526 4.350 -0.001 0.000 0.292 158 T C -0.714 174.122 174.700 0.226 0.000 0.980 158 T CA -0.356 61.779 62.100 0.059 0.000 1.091 158 T CB 0.179 68.896 68.868 -0.251 0.000 0.936 158 T HN 0.187 nan 8.240 nan 0.000 0.503 159 Y N 3.655 123.982 120.300 0.045 0.000 2.637 159 Y HA 0.122 4.672 4.550 -0.001 0.000 0.350 159 Y C 1.676 177.532 175.900 -0.073 0.000 1.069 159 Y CA -1.057 57.056 58.100 0.021 0.000 1.397 159 Y CB -0.961 37.554 38.460 0.092 0.000 1.163 159 Y HN 0.671 nan 8.280 nan 0.000 0.527 160 T N 3.562 118.081 114.554 -0.058 0.000 2.328 160 T HA -0.210 4.140 4.350 -0.001 0.000 0.214 160 T C 0.290 174.701 174.700 -0.481 0.000 1.138 160 T CA 0.127 62.040 62.100 -0.311 0.000 2.037 160 T CB -1.146 67.490 68.868 -0.387 0.000 1.069 160 T HN 0.826 nan 8.240 nan 0.000 0.439 161 H N 1.315 120.434 119.070 0.083 0.000 1.799 161 H HA -0.213 4.342 4.556 -0.001 0.000 0.315 161 H C 0.345 175.746 175.328 0.122 0.000 0.805 161 H CA 0.847 56.946 56.048 0.085 0.000 1.047 161 H CB -1.582 28.211 29.762 0.051 0.000 1.526 161 H HN 1.006 nan 8.280 nan 0.000 0.272 162 E N 0.994 121.324 120.200 0.216 0.000 2.718 162 E HA 0.339 4.688 4.350 -0.001 0.000 0.263 162 E C -0.083 176.622 176.600 0.174 0.000 1.434 162 E CA -0.433 56.117 56.400 0.250 0.000 1.106 162 E CB 0.896 30.802 29.700 0.343 0.000 1.029 162 E HN 0.214 nan 8.360 nan 0.000 0.631 163 V N 2.024 122.019 119.914 0.135 0.000 2.235 163 V HA 0.293 4.412 4.120 -0.001 0.000 0.266 163 V C -0.596 175.528 176.094 0.049 0.000 1.055 163 V CA -0.527 61.823 62.300 0.084 0.000 0.844 163 V CB 0.451 32.314 31.823 0.066 0.000 1.097 163 V HN 0.583 nan 8.190 nan 0.000 0.453 164 V N 4.007 123.949 119.914 0.048 0.000 3.513 164 V HA 0.465 4.584 4.120 -0.001 0.000 0.297 164 V C 0.930 177.037 176.094 0.021 0.000 1.058 164 V CA -0.112 62.206 62.300 0.030 0.000 1.003 164 V CB 1.878 33.729 31.823 0.047 0.000 1.236 164 V HN 0.766 nan 8.190 nan 0.000 0.436 165 T N 0.917 115.481 114.554 0.016 0.000 2.904 165 T HA 0.350 4.699 4.350 -0.001 0.000 0.290 165 T C 0.616 175.385 174.700 0.115 0.000 1.018 165 T CA -0.219 61.879 62.100 -0.003 0.000 1.075 165 T CB 0.322 69.138 68.868 -0.087 0.000 0.986 165 T HN 0.580 nan 8.240 nan 0.000 0.523 166 L N 0.674 121.984 121.223 0.144 0.000 2.766 166 L HA 0.424 4.763 4.340 -0.001 0.000 0.242 166 L C 1.482 178.537 176.870 0.308 0.000 1.136 166 L CA -0.510 54.459 54.840 0.215 0.000 0.933 166 L CB -0.161 41.996 42.059 0.163 0.000 1.241 166 L HN 0.522 nan 8.230 nan 0.000 0.522 167 W N 1.217 122.483 121.300 -0.057 0.000 2.364 167 W HA -0.117 4.542 4.660 -0.001 0.000 0.281 167 W C 1.392 177.679 176.519 -0.386 0.000 1.219 167 W CA 0.972 58.123 57.345 -0.325 0.000 1.220 167 W CB -0.766 28.276 29.460 -0.696 0.000 1.127 167 W HN 0.291 nan 8.180 nan 0.000 0.556 168 Y N -1.425 119.138 120.300 0.438 0.000 2.584 168 Y HA 0.309 4.858 4.550 -0.001 0.000 0.254 168 Y C 1.182 177.340 175.900 0.429 0.000 1.177 168 Y CA -0.886 57.459 58.100 0.409 0.000 1.216 168 Y CB -0.493 38.129 38.460 0.269 0.000 1.172 168 Y HN -0.362 nan 8.280 nan 0.000 0.529 169 R N 1.814 122.563 120.500 0.414 0.000 2.491 169 R HA 0.529 4.868 4.340 -0.001 0.000 0.283 169 R C 0.089 176.417 176.300 0.046 0.000 1.072 169 R CA -0.104 56.144 56.100 0.246 0.000 1.048 169 R CB 0.504 30.895 30.300 0.152 0.000 0.983 169 R HN 0.255 nan 8.270 nan 0.000 0.450 170 A N 5.871 128.584 122.820 -0.178 0.000 2.340 170 A HA 0.298 4.617 4.320 -0.001 0.000 0.268 170 A C -1.674 175.581 177.584 -0.548 0.000 1.100 170 A CA -1.501 50.052 52.037 -0.805 0.000 0.803 170 A CB 0.446 19.225 19.000 -0.368 0.000 1.043 170 A HN 0.664 nan 8.150 nan 0.000 0.488 171 P HA -0.206 nan 4.420 nan 0.000 0.216 171 P C 1.089 178.440 177.300 0.086 0.000 1.153 171 P CA 1.579 64.553 63.100 -0.210 0.000 0.848 171 P CB 0.027 31.706 31.700 -0.035 0.000 0.787 172 E N 0.583 120.871 120.200 0.146 0.000 2.209 172 E HA -0.158 4.192 4.350 -0.001 0.000 0.196 172 E C 2.027 178.688 176.600 0.102 0.000 0.993 172 E CA 1.084 57.673 56.400 0.315 0.000 0.819 172 E CB -1.189 28.696 29.700 0.309 0.000 0.745 172 E HN 0.318 nan 8.360 nan 0.000 0.477 173 I N 0.773 121.342 120.570 -0.001 0.000 2.406 173 I HA -0.151 4.018 4.170 -0.001 0.000 0.249 173 I C 2.613 178.720 176.117 -0.017 0.000 1.122 173 I CA 0.469 61.735 61.300 -0.056 0.000 1.431 173 I CB -0.128 37.829 38.000 -0.071 0.000 1.087 173 I HN -0.007 nan 8.210 nan 0.000 0.424 174 L N 0.117 121.338 121.223 -0.003 0.000 2.131 174 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 174 L C 2.009 178.909 176.870 0.050 0.000 1.092 174 L CA 1.251 56.097 54.840 0.010 0.000 0.759 174 L CB -0.230 41.812 42.059 -0.029 0.000 0.903 174 L HN 0.282 nan 8.230 nan 0.000 0.435 175 L N -0.621 120.651 121.223 0.082 0.000 2.612 175 L HA 0.160 4.499 4.340 -0.001 0.000 0.230 175 L C 1.201 178.105 176.870 0.057 0.000 1.140 175 L CA 0.433 55.338 54.840 0.109 0.000 0.896 175 L CB -0.118 42.008 42.059 0.112 0.000 1.065 175 L HN 0.441 nan 8.230 nan 0.000 0.447 176 G N -0.161 108.655 108.800 0.027 0.000 2.131 176 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.223 176 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.223 176 G C 0.381 175.259 174.900 -0.037 0.000 0.990 176 G CA 0.017 45.115 45.100 -0.003 0.000 0.671 176 G HN 0.453 nan 8.290 nan 0.000 0.521 177 C N -0.689 118.590 119.300 -0.035 0.000 2.563 177 C HA 0.808 5.267 4.460 -0.001 0.000 0.358 177 C C 1.926 176.839 174.990 -0.129 0.000 1.336 177 C CA 0.434 59.420 59.018 -0.053 0.000 2.454 177 C CB 1.464 29.212 27.740 0.015 0.000 2.448 177 C HN 0.566 nan 8.230 nan 0.000 0.670 178 K N -0.461 119.831 120.400 -0.180 0.000 2.323 178 K HA 0.204 4.523 4.320 -0.001 0.000 0.197 178 K C -0.592 175.730 176.600 -0.464 0.000 1.043 178 K CA 0.570 56.631 56.287 -0.376 0.000 0.997 178 K CB 0.083 32.263 32.500 -0.534 0.000 0.807 178 K HN 0.773 nan 8.250 nan 0.000 0.497 179 Y N -0.705 119.559 120.300 -0.060 0.000 2.477 179 Y HA 0.297 4.846 4.550 -0.001 0.000 0.347 179 Y C -0.666 175.185 175.900 -0.082 0.000 0.981 179 Y CA -1.491 56.592 58.100 -0.029 0.000 1.033 179 Y CB 0.910 39.387 38.460 0.029 0.000 1.245 179 Y HN -0.146 nan 8.280 nan 0.000 0.455 180 Y N 0.962 121.378 120.300 0.194 0.000 2.357 180 Y HA 0.389 4.939 4.550 -0.001 0.000 0.340 180 Y C 0.940 176.835 175.900 -0.008 0.000 1.260 180 Y CA 0.492 58.635 58.100 0.071 0.000 1.425 180 Y CB 0.995 39.477 38.460 0.036 0.000 1.326 180 Y HN 0.603 nan 8.280 nan 0.000 0.580 181 S N -1.527 114.235 115.700 0.103 0.000 2.732 181 S HA 0.253 4.722 4.470 -0.001 0.000 0.293 181 S C 0.703 175.184 174.600 -0.198 0.000 1.159 181 S CA -0.162 57.968 58.200 -0.116 0.000 0.847 181 S CB 0.957 64.113 63.200 -0.074 0.000 1.169 181 S HN 0.710 nan 8.310 nan 0.000 0.501 182 T N -1.012 113.300 114.554 -0.402 0.000 2.929 182 T HA 0.043 4.393 4.350 -0.001 0.000 0.271 182 T C 1.949 176.562 174.700 -0.146 0.000 1.085 182 T CA 1.142 62.935 62.100 -0.512 0.000 1.125 182 T CB -0.962 67.409 68.868 -0.828 0.000 0.874 182 T HN 1.024 nan 8.240 nan 0.000 0.494 183 A N 1.858 124.646 122.820 -0.054 0.000 2.070 183 A HA 0.063 4.383 4.320 -0.001 0.000 0.220 183 A C 2.651 180.331 177.584 0.159 0.000 1.159 183 A CA 1.543 53.620 52.037 0.066 0.000 0.656 183 A CB -1.048 17.979 19.000 0.044 0.000 0.800 183 A HN 0.757 nan 8.150 nan 0.000 0.453 184 V N -2.160 117.844 119.914 0.150 0.000 2.427 184 V HA -0.178 3.942 4.120 -0.001 0.000 0.248 184 V C 1.728 177.980 176.094 0.263 0.000 1.051 184 V CA 2.302 64.737 62.300 0.224 0.000 1.048 184 V CB -0.770 31.198 31.823 0.242 0.000 0.666 184 V HN 0.367 nan 8.190 nan 0.000 0.456 185 D N 0.873 121.402 120.400 0.214 0.000 2.097 185 D HA -0.074 4.565 4.640 -0.001 0.000 0.197 185 D C 2.244 178.664 176.300 0.200 0.000 0.984 185 D CA 1.643 55.765 54.000 0.204 0.000 0.826 185 D CB -0.184 40.781 40.800 0.274 0.000 0.973 185 D HN 0.412 nan 8.370 nan 0.000 0.460 186 I N 0.457 121.165 120.570 0.231 0.000 2.286 186 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 186 I C 2.354 178.599 176.117 0.212 0.000 1.115 186 I CA 0.732 62.150 61.300 0.196 0.000 1.392 186 I CB -0.956 37.160 38.000 0.193 0.000 1.065 186 I HN 0.298 nan 8.210 nan 0.000 0.418 187 W N 2.195 123.569 121.300 0.123 0.000 2.355 187 W HA -0.211 4.448 4.660 -0.001 0.000 0.309 187 W C 2.559 179.190 176.519 0.187 0.000 1.206 187 W CA 1.786 59.218 57.345 0.145 0.000 1.284 187 W CB -0.337 29.204 29.460 0.135 0.000 1.145 187 W HN 0.097 nan 8.180 nan 0.000 0.502 188 S N 1.440 117.368 115.700 0.380 0.000 2.365 188 S HA -0.244 4.225 4.470 -0.001 0.000 0.225 188 S C 1.716 176.397 174.600 0.135 0.000 1.039 188 S CA 1.707 60.084 58.200 0.294 0.000 1.033 188 S CB -0.859 62.478 63.200 0.228 0.000 0.887 188 S HN 0.146 nan 8.310 nan 0.000 0.447 189 L N 1.681 122.954 121.223 0.085 0.000 2.217 189 L HA 0.089 4.428 4.340 -0.001 0.000 0.211 189 L C 2.382 179.309 176.870 0.095 0.000 1.107 189 L CA 1.223 56.097 54.840 0.057 0.000 0.783 189 L CB -1.390 40.692 42.059 0.037 0.000 0.919 189 L HN 0.364 nan 8.230 nan 0.000 0.442 190 G N -1.385 107.439 108.800 0.040 0.000 2.446 190 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.217 190 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.217 190 G C 1.660 176.523 174.900 -0.062 0.000 1.168 190 G CA 1.127 46.215 45.100 -0.020 0.000 0.771 190 G HN 0.476 nan 8.290 nan 0.000 0.551 191 C N 0.160 119.404 119.300 -0.093 0.000 2.446 191 C HA 0.115 4.574 4.460 -0.001 0.000 0.277 191 C C 2.840 177.888 174.990 0.096 0.000 1.275 191 C CA 0.348 59.339 59.018 -0.045 0.000 1.727 191 C CB -0.973 26.867 27.740 0.167 0.000 2.010 191 C HN 0.464 nan 8.230 nan 0.000 0.486 192 I N 0.337 121.014 120.570 0.179 0.000 2.286 192 I HA -0.190 3.979 4.170 -0.001 0.000 0.248 192 I C 2.443 178.682 176.117 0.203 0.000 1.115 192 I CA 1.379 62.781 61.300 0.170 0.000 1.392 192 I CB -0.501 37.540 38.000 0.069 0.000 1.065 192 I HN 0.264 nan 8.210 nan 0.000 0.418 193 F N 2.183 122.137 119.950 0.006 0.000 2.095 193 F HA -0.222 4.304 4.527 -0.001 0.000 0.298 193 F C 2.398 178.178 175.800 -0.033 0.000 1.104 193 F CA 1.476 59.482 58.000 0.010 0.000 1.232 193 F CB -0.874 38.117 39.000 -0.014 0.000 0.987 193 F HN 0.031 nan 8.300 nan 0.000 0.475 194 A N -0.117 122.636 122.820 -0.111 0.000 1.930 194 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 194 A C 2.262 179.742 177.584 -0.174 0.000 1.175 194 A CA 1.488 53.330 52.037 -0.325 0.000 0.627 194 A CB -0.920 17.834 19.000 -0.410 0.000 0.815 194 A HN 0.579 nan 8.150 nan 0.000 0.443 195 E N -0.519 119.644 120.200 -0.061 0.000 2.107 195 E HA -0.131 4.219 4.350 -0.001 0.000 0.191 195 E C 1.963 178.577 176.600 0.023 0.000 0.982 195 E CA 0.974 57.362 56.400 -0.019 0.000 0.809 195 E CB -0.224 29.526 29.700 0.084 0.000 0.756 195 E HN 0.621 nan 8.360 nan 0.000 0.459 196 M N 0.125 119.777 119.600 0.087 0.000 2.149 196 M HA -0.160 4.319 4.480 -0.001 0.000 0.261 196 M C 2.173 178.504 176.300 0.051 0.000 1.064 196 M CA 1.121 56.486 55.300 0.108 0.000 1.102 196 M CB 0.063 32.788 32.600 0.208 0.000 1.369 196 M HN 0.115 nan 8.290 nan 0.000 0.408 197 V N -0.392 119.528 119.914 0.010 0.000 2.446 197 V HA -0.147 3.972 4.120 -0.001 0.000 0.244 197 V C 2.473 178.522 176.094 -0.074 0.000 1.039 197 V CA 2.117 64.399 62.300 -0.030 0.000 1.045 197 V CB -0.573 31.180 31.823 -0.115 0.000 0.681 197 V HN 0.599 nan 8.190 nan 0.000 0.459 198 T N -2.721 111.765 114.554 -0.113 0.000 3.081 198 T HA 0.027 4.377 4.350 -0.001 0.000 0.255 198 T C 1.066 175.712 174.700 -0.090 0.000 1.113 198 T CA 0.302 62.330 62.100 -0.120 0.000 1.082 198 T CB -0.096 68.669 68.868 -0.171 0.000 0.939 198 T HN 0.507 nan 8.240 nan 0.000 0.506 199 R N -0.194 120.267 120.500 -0.065 0.000 3.872 199 R HA -0.097 4.242 4.340 -0.001 0.000 0.341 199 R C -0.005 176.268 176.300 -0.044 0.000 1.172 199 R CA 0.739 56.811 56.100 -0.046 0.000 0.901 199 R CB -1.809 28.460 30.300 -0.050 0.000 1.422 199 R HN 0.486 nan 8.270 nan 0.000 0.523 200 R N 0.416 120.877 120.500 -0.065 0.000 2.536 200 R HA 0.508 4.848 4.340 -0.001 0.000 0.269 200 R C -1.111 175.113 176.300 -0.127 0.000 1.113 200 R CA 0.154 56.199 56.100 -0.092 0.000 0.948 200 R CB 1.636 31.861 30.300 -0.124 0.000 1.237 200 R HN 0.136 nan 8.270 nan 0.000 0.441 201 A N 3.601 126.340 122.820 -0.135 0.000 2.540 201 A HA 0.019 4.338 4.320 -0.001 0.000 0.239 201 A C 0.991 178.351 177.584 -0.373 0.000 1.061 201 A CA -0.150 51.758 52.037 -0.216 0.000 0.758 201 A CB 0.299 19.077 19.000 -0.371 0.000 0.991 201 A HN 0.715 nan 8.150 nan 0.000 0.502 202 L N 1.909 122.866 121.223 -0.443 0.000 2.044 202 L HA 0.196 4.535 4.340 -0.001 0.000 0.205 202 L C 0.198 176.642 176.870 -0.709 0.000 1.075 202 L CA 1.849 56.256 54.840 -0.722 0.000 0.747 202 L CB -0.223 41.199 42.059 -1.061 0.000 0.903 202 L HN 0.610 nan 8.230 nan 0.000 0.435 203 F N 0.972 120.740 119.950 -0.302 0.000 2.523 203 F HA 0.409 4.936 4.527 -0.001 0.000 0.322 203 F C -2.152 173.339 175.800 -0.515 0.000 1.361 203 F CA -2.945 54.890 58.000 -0.275 0.000 1.151 203 F CB 0.129 39.078 39.000 -0.086 0.000 1.391 203 F HN 0.032 nan 8.300 nan 0.000 0.566 204 P HA 0.191 nan 4.420 nan 0.000 0.219 204 P C 0.601 177.502 177.300 -0.665 0.000 1.832 204 P CA 0.251 62.432 63.100 -1.530 0.000 1.014 204 P CB 0.477 31.246 31.700 -1.552 0.000 1.939 205 G N 0.828 109.474 108.800 -0.257 0.000 2.507 205 G HA2 0.117 4.076 3.960 -0.001 0.000 0.271 205 G HA3 0.117 4.076 3.960 -0.001 0.000 0.271 205 G C 0.355 175.352 174.900 0.160 0.000 1.189 205 G CA -0.361 44.734 45.100 -0.009 0.000 0.859 205 G HN 0.168 nan 8.290 nan 0.000 0.542 206 D N -1.242 119.214 120.400 0.093 0.000 2.389 206 D HA 0.114 4.753 4.640 -0.001 0.000 0.206 206 D C 1.119 177.461 176.300 0.069 0.000 1.055 206 D CA 0.963 55.027 54.000 0.107 0.000 0.856 206 D CB 0.688 41.520 40.800 0.053 0.000 0.957 206 D HN 0.458 nan 8.370 nan 0.000 0.509 207 S N -1.203 114.520 115.700 0.039 0.000 2.636 207 S HA 0.171 4.640 4.470 -0.001 0.000 0.266 207 S C 0.551 175.143 174.600 -0.013 0.000 1.147 207 S CA -0.723 57.481 58.200 0.007 0.000 0.815 207 S CB 2.018 65.201 63.200 -0.028 0.000 1.119 207 S HN -0.174 nan 8.310 nan 0.000 0.470 208 E N -0.185 120.003 120.200 -0.020 0.000 2.038 208 E HA -0.153 4.197 4.350 -0.001 0.000 0.195 208 E C 1.675 178.216 176.600 -0.099 0.000 1.000 208 E CA 1.745 58.126 56.400 -0.032 0.000 0.803 208 E CB -0.243 29.451 29.700 -0.009 0.000 0.750 208 E HN 0.566 nan 8.360 nan 0.000 0.448 209 I N 1.400 121.882 120.570 -0.146 0.000 2.439 209 I HA -0.205 3.964 4.170 -0.001 0.000 0.251 209 I C 1.813 177.665 176.117 -0.441 0.000 1.139 209 I CA 1.339 62.465 61.300 -0.290 0.000 1.438 209 I CB -0.096 37.725 38.000 -0.298 0.000 1.085 209 I HN 0.010 nan 8.210 nan 0.000 0.427 210 D N -0.443 119.791 120.400 -0.278 0.000 2.178 210 D HA -0.241 4.398 4.640 -0.001 0.000 0.202 210 D C 2.091 178.324 176.300 -0.111 0.000 0.974 210 D CA 1.016 54.898 54.000 -0.197 0.000 0.841 210 D CB 0.022 40.762 40.800 -0.100 0.000 0.953 210 D HN 0.350 nan 8.370 nan 0.000 0.478 211 Q N -0.041 119.697 119.800 -0.103 0.000 2.049 211 Q HA 0.026 4.366 4.340 -0.001 0.000 0.198 211 Q C 2.260 178.149 176.000 -0.185 0.000 0.971 211 Q CA 1.077 56.833 55.803 -0.079 0.000 0.833 211 Q CB -0.500 28.226 28.738 -0.020 0.000 0.896 211 Q HN 0.360 nan 8.270 nan 0.000 0.434 212 L N -0.621 120.437 121.223 -0.275 0.000 2.079 212 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 212 L C 1.853 178.301 176.870 -0.704 0.000 1.081 212 L CA 1.014 55.504 54.840 -0.582 0.000 0.752 212 L CB -0.302 41.369 42.059 -0.647 0.000 0.896 212 L HN 0.257 nan 8.230 nan 0.000 0.433 213 F N -0.456 119.186 119.950 -0.513 0.000 2.270 213 F HA -0.026 4.500 4.527 -0.001 0.000 0.295 213 F C 2.616 178.445 175.800 0.048 0.000 1.087 213 F CA 0.668 58.578 58.000 -0.149 0.000 1.365 213 F CB -0.606 38.447 39.000 0.089 0.000 1.056 213 F HN -0.113 nan 8.300 nan 0.000 0.506 214 R N 0.264 120.841 120.500 0.129 0.000 2.096 214 R HA -0.197 4.142 4.340 -0.001 0.000 0.240 214 R C 2.247 178.545 176.300 -0.003 0.000 1.139 214 R CA 1.839 57.985 56.100 0.075 0.000 0.952 214 R CB -0.630 29.701 30.300 0.051 0.000 0.854 214 R HN 0.250 nan 8.270 nan 0.000 0.436 215 I N -0.155 120.227 120.570 -0.314 0.000 2.127 215 I HA -0.302 3.867 4.170 -0.001 0.000 0.241 215 I C 1.871 178.077 176.117 0.148 0.000 1.075 215 I CA 1.185 62.185 61.300 -0.501 0.000 1.334 215 I CB -0.309 37.422 38.000 -0.448 0.000 1.040 215 I HN 0.080 nan 8.210 nan 0.000 0.405 216 F N 1.466 121.509 119.950 0.156 0.000 2.161 216 F HA -0.205 4.321 4.527 -0.001 0.000 0.300 216 F C 2.610 178.611 175.800 0.335 0.000 1.089 216 F CA 1.551 59.721 58.000 0.284 0.000 1.282 216 F CB -1.036 38.080 39.000 0.194 0.000 1.010 216 F HN 0.223 nan 8.300 nan 0.000 0.485 217 R N -1.258 119.470 120.500 0.380 0.000 2.310 217 R HA 0.079 4.418 4.340 -0.001 0.000 0.202 217 R C 1.196 177.496 176.300 0.000 0.000 0.933 217 R CA 1.190 57.253 56.100 -0.063 0.000 1.054 217 R CB -0.747 29.167 30.300 -0.644 0.000 0.985 217 R HN 0.032 nan 8.270 nan 0.000 0.489 218 T N 0.243 114.896 114.554 0.166 0.000 3.046 218 T HA 0.252 4.601 4.350 -0.001 0.000 0.242 218 T C 1.325 176.152 174.700 0.211 0.000 1.018 218 T CA 0.347 62.547 62.100 0.167 0.000 1.131 218 T CB 0.202 69.260 68.868 0.317 0.000 0.904 218 T HN 0.105 nan 8.240 nan 0.000 0.459 219 L N 0.519 121.921 121.223 0.299 0.000 2.664 219 L HA 0.428 4.767 4.340 -0.001 0.000 0.233 219 L C 1.220 178.304 176.870 0.357 0.000 1.113 219 L CA -0.216 54.809 54.840 0.310 0.000 0.896 219 L CB -0.121 42.059 42.059 0.202 0.000 1.163 219 L HN 0.437 nan 8.230 nan 0.000 0.497 220 G N 0.311 109.323 108.800 0.353 0.000 2.756 220 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.678 220 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.678 220 G C -0.377 174.655 174.900 0.220 0.000 1.349 220 G CA -0.722 44.558 45.100 0.300 0.000 0.847 220 G HN -0.052 nan 8.290 nan 0.000 0.548 221 T N 3.793 118.326 114.554 -0.035 0.000 2.743 221 T HA 0.585 4.935 4.350 -0.001 0.000 0.293 221 T C -1.810 172.659 174.700 -0.385 0.000 0.945 221 T CA -0.411 61.405 62.100 -0.473 0.000 1.030 221 T CB 1.534 70.090 68.868 -0.520 0.000 0.912 221 T HN 0.637 nan 8.240 nan 0.000 0.483 222 P HA 0.137 nan 4.420 nan 0.000 0.264 222 P C -0.737 176.421 177.300 -0.238 0.000 1.183 222 P CA -0.054 62.756 63.100 -0.483 0.000 0.763 222 P CB 0.525 31.874 31.700 -0.585 0.000 0.807 223 D N 0.436 120.763 120.400 -0.122 0.000 2.585 223 D HA 0.177 4.816 4.640 -0.001 0.000 0.254 223 D C 0.744 177.003 176.300 -0.068 0.000 1.067 223 D CA -0.634 53.303 54.000 -0.105 0.000 1.090 223 D CB 0.581 41.344 40.800 -0.061 0.000 1.408 223 D HN 0.109 nan 8.370 nan 0.000 0.554 224 E N -0.415 119.735 120.200 -0.084 0.000 2.208 224 E HA -0.028 4.321 4.350 -0.001 0.000 0.193 224 E C 2.032 178.641 176.600 0.015 0.000 0.988 224 E CA 0.549 56.910 56.400 -0.065 0.000 0.828 224 E CB -0.020 29.628 29.700 -0.087 0.000 0.763 224 E HN 0.367 nan 8.360 nan 0.000 0.478 225 V N 1.231 121.158 119.914 0.022 0.000 2.261 225 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 225 V C 2.624 178.776 176.094 0.096 0.000 1.047 225 V CA 1.592 63.922 62.300 0.050 0.000 1.015 225 V CB -0.789 31.054 31.823 0.034 0.000 0.642 225 V HN 0.061 nan 8.190 nan 0.000 0.446 226 V N -2.208 117.769 119.914 0.105 0.000 2.255 226 V HA -0.207 3.912 4.120 -0.001 0.000 0.247 226 V C 1.015 177.283 176.094 0.290 0.000 1.051 226 V CA 1.672 64.068 62.300 0.160 0.000 1.018 226 V CB -0.485 31.428 31.823 0.151 0.000 0.641 226 V HN 0.709 nan 8.190 nan 0.000 0.445 227 W N 2.069 123.382 121.300 0.021 0.000 2.451 227 W HA 0.513 5.172 4.660 -0.001 0.000 0.285 227 W C -3.241 173.265 176.519 -0.021 0.000 1.024 227 W CA -3.592 53.774 57.345 0.036 0.000 1.421 227 W CB 0.584 30.056 29.460 0.020 0.000 1.319 227 W HN 0.079 nan 8.180 nan 0.000 0.366 228 P HA 0.233 nan 4.420 nan 0.000 0.260 228 P C 0.865 178.150 177.300 -0.025 0.000 1.185 228 P CA 2.288 65.429 63.100 0.068 0.000 0.763 228 P CB 0.698 32.457 31.700 0.099 0.000 0.776 229 G N 2.028 110.719 108.800 -0.182 0.000 2.284 229 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.201 229 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.201 229 G C 0.937 175.552 174.900 -0.476 0.000 0.998 229 G CA 0.118 45.067 45.100 -0.252 0.000 0.651 229 G HN 0.494 nan 8.290 nan 0.000 0.489 230 V N 2.230 121.717 119.914 -0.713 0.000 2.515 230 V HA -0.040 4.079 4.120 -0.001 0.000 0.250 230 V C 2.966 178.506 176.094 -0.924 0.000 1.058 230 V CA 3.789 65.482 62.300 -1.012 0.000 1.064 230 V CB -0.500 30.611 31.823 -1.186 0.000 0.675 230 V HN 1.000 nan 8.190 nan 0.000 0.461 231 T N -2.688 111.318 114.554 -0.912 0.000 3.035 231 T HA -0.038 4.312 4.350 -0.001 0.000 0.268 231 T C 1.421 175.811 174.700 -0.518 0.000 1.109 231 T CA 1.224 62.640 62.100 -1.139 0.000 1.119 231 T CB -0.331 68.129 68.868 -0.680 0.000 0.900 231 T HN 0.513 nan 8.240 nan 0.000 0.503 232 S N 0.998 116.479 115.700 -0.365 0.000 2.614 232 S HA 0.427 4.897 4.470 -0.001 0.000 0.230 232 S C 0.295 174.801 174.600 -0.158 0.000 0.952 232 S CA -0.397 57.684 58.200 -0.199 0.000 0.949 232 S CB -0.413 62.693 63.200 -0.157 0.000 0.786 232 S HN 0.494 nan 8.310 nan 0.000 0.478 233 M N 1.576 121.068 119.600 -0.181 0.000 2.367 233 M HA 0.307 4.786 4.480 -0.001 0.000 0.339 233 M C -1.869 174.419 176.300 -0.020 0.000 1.177 233 M CA -2.443 52.788 55.300 -0.115 0.000 1.068 233 M CB 1.047 33.540 32.600 -0.178 0.000 1.602 233 M HN -0.163 nan 8.290 nan 0.000 0.457 234 P HA -0.180 nan 4.420 nan 0.000 0.217 234 P C 0.189 177.506 177.300 0.028 0.000 1.151 234 P CA 1.497 64.596 63.100 -0.001 0.000 0.849 234 P CB 0.208 31.900 31.700 -0.013 0.000 0.787 235 D N -3.637 116.805 120.400 0.070 0.000 2.440 235 D HA 0.051 4.690 4.640 -0.001 0.000 0.216 235 D C 0.014 176.424 176.300 0.183 0.000 1.150 235 D CA -0.339 53.719 54.000 0.097 0.000 0.832 235 D CB 0.120 40.981 40.800 0.102 0.000 0.992 235 D HN 0.194 nan 8.370 nan 0.000 0.502 236 Y N 2.242 122.564 120.300 0.038 0.000 2.411 236 Y HA 0.073 4.622 4.550 -0.001 0.000 0.333 236 Y C 0.064 175.762 175.900 -0.337 0.000 1.186 236 Y CA 0.243 58.353 58.100 0.017 0.000 1.381 236 Y CB 0.517 38.947 38.460 -0.051 0.000 1.273 236 Y HN -0.365 nan 8.280 nan 0.000 0.546 237 K N 6.920 126.291 120.400 -1.714 0.000 2.378 237 K HA 0.260 4.579 4.320 -0.001 0.000 0.252 237 K C -2.458 173.257 176.600 -1.476 0.000 0.931 237 K CA -1.855 53.582 56.287 -1.416 0.000 0.794 237 K CB 1.949 33.639 32.500 -1.349 0.000 1.181 237 K HN 0.358 nan 8.250 nan 0.000 0.425 238 P HA -0.068 nan 4.420 nan 0.000 0.245 238 P C 0.726 177.841 177.300 -0.308 0.000 1.212 238 P CA 0.624 63.525 63.100 -0.331 0.000 0.774 238 P CB 0.187 31.822 31.700 -0.109 0.000 0.999 239 S N -2.316 113.146 115.700 -0.397 0.000 2.577 239 S HA 0.153 4.622 4.470 -0.001 0.000 0.219 239 S C 0.448 174.950 174.600 -0.164 0.000 0.962 239 S CA -0.537 57.520 58.200 -0.238 0.000 0.921 239 S CB -0.938 62.149 63.200 -0.188 0.000 0.789 239 S HN -0.213 nan 8.310 nan 0.000 0.497 240 F N 3.636 123.409 119.950 -0.295 0.000 2.553 240 F HA 0.404 4.930 4.527 -0.001 0.000 0.356 240 F C -1.930 173.577 175.800 -0.488 0.000 1.142 240 F CA -2.490 55.300 58.000 -0.351 0.000 1.322 240 F CB -0.488 38.275 39.000 -0.396 0.000 1.126 240 F HN 0.073 nan 8.300 nan 0.000 0.599 241 P HA 0.019 nan 4.420 nan 0.000 0.269 241 P C -0.755 176.079 177.300 -0.777 0.000 1.217 241 P CA -0.127 62.464 63.100 -0.849 0.000 0.783 241 P CB 0.474 31.127 31.700 -1.746 0.000 0.898 242 K N 2.073 122.138 120.400 -0.559 0.000 2.484 242 K HA 0.288 4.608 4.320 -0.001 0.000 0.226 242 K C -1.270 175.261 176.600 -0.115 0.000 1.031 242 K CA -0.222 55.887 56.287 -0.296 0.000 1.026 242 K CB -0.058 32.351 32.500 -0.152 0.000 1.412 242 K HN 0.397 nan 8.250 nan 0.000 0.492 243 W N 1.239 122.477 121.300 -0.104 0.000 2.578 243 W HA 0.665 5.324 4.660 -0.001 0.000 0.346 243 W C 0.276 176.778 176.519 -0.030 0.000 1.075 243 W CA -1.588 55.724 57.345 -0.054 0.000 1.233 243 W CB 1.235 30.671 29.460 -0.040 0.000 1.358 243 W HN 0.397 nan 8.180 nan 0.000 0.574 244 A N 2.287 125.245 122.820 0.230 0.000 2.294 244 A HA 0.626 4.945 4.320 -0.001 0.000 0.330 244 A C -0.042 177.622 177.584 0.133 0.000 1.133 244 A CA -0.958 51.162 52.037 0.138 0.000 0.836 244 A CB 0.743 19.800 19.000 0.095 0.000 1.190 244 A HN 0.622 nan 8.150 nan 0.000 0.492 245 R N 1.167 121.742 120.500 0.124 0.000 2.345 245 R HA 0.094 4.433 4.340 -0.001 0.000 0.331 245 R C 0.419 176.786 176.300 0.111 0.000 1.067 245 R CA 0.042 56.226 56.100 0.141 0.000 0.962 245 R CB 0.095 30.473 30.300 0.130 0.000 0.987 245 R HN 0.873 nan 8.270 nan 0.000 0.451 246 Q N 2.796 122.659 119.800 0.104 0.000 2.312 246 Q HA 0.097 4.436 4.340 -0.001 0.000 0.236 246 Q C -0.829 175.240 176.000 0.114 0.000 0.965 246 Q CA -0.572 55.271 55.803 0.067 0.000 0.894 246 Q CB 1.189 29.934 28.738 0.011 0.000 1.225 246 Q HN 0.464 nan 8.270 nan 0.000 0.478 247 D N 1.006 121.456 120.400 0.082 0.000 2.264 247 D HA 0.074 4.713 4.640 -0.001 0.000 0.250 247 D C 0.144 176.533 176.300 0.150 0.000 1.113 247 D CA -0.320 53.757 54.000 0.127 0.000 0.871 247 D CB 0.624 41.464 40.800 0.067 0.000 1.167 247 D HN 0.553 nan 8.370 nan 0.000 0.447 248 F N 1.760 121.679 119.950 -0.052 0.000 2.161 248 F HA -0.236 4.290 4.527 -0.001 0.000 0.300 248 F C 2.741 178.488 175.800 -0.088 0.000 1.089 248 F CA 1.114 59.066 58.000 -0.080 0.000 1.282 248 F CB -0.755 38.190 39.000 -0.091 0.000 1.010 248 F HN 0.414 nan 8.300 nan 0.000 0.485 249 S N -0.546 115.202 115.700 0.079 0.000 2.461 249 S HA -0.245 4.224 4.470 -0.001 0.000 0.249 249 S C 1.496 176.064 174.600 -0.054 0.000 1.012 249 S CA 1.477 59.679 58.200 0.003 0.000 0.982 249 S CB -0.431 62.777 63.200 0.013 0.000 0.764 249 S HN 0.455 nan 8.310 nan 0.000 0.506 250 K N -0.210 120.139 120.400 -0.085 0.000 2.450 250 K HA 0.340 4.659 4.320 -0.001 0.000 0.206 250 K C 1.526 178.024 176.600 -0.171 0.000 1.148 250 K CA 0.354 56.577 56.287 -0.106 0.000 1.014 250 K CB 0.294 32.749 32.500 -0.076 0.000 0.966 250 K HN 0.331 nan 8.250 nan 0.000 0.566 251 V N 1.870 121.628 119.914 -0.259 0.000 2.346 251 V HA -0.083 4.036 4.120 -0.001 0.000 0.244 251 V C 1.332 177.199 176.094 -0.378 0.000 1.037 251 V CA 1.201 63.271 62.300 -0.383 0.000 1.029 251 V CB -0.024 31.397 31.823 -0.669 0.000 0.663 251 V HN 0.128 nan 8.190 nan 0.000 0.454 252 V N -2.874 116.818 119.914 -0.371 0.000 2.313 252 V HA 0.419 4.538 4.120 -0.001 0.000 0.262 252 V C -1.940 174.037 176.094 -0.195 0.000 1.011 252 V CA -1.573 60.547 62.300 -0.299 0.000 0.858 252 V CB 0.448 32.048 31.823 -0.372 0.000 1.104 252 V HN 0.202 nan 8.190 nan 0.000 0.456 253 P HA -0.052 nan 4.420 nan 0.000 0.216 253 P C -1.269 175.987 177.300 -0.074 0.000 1.157 253 P CA 1.911 64.952 63.100 -0.098 0.000 0.880 253 P CB -0.984 30.663 31.700 -0.088 0.000 0.791 254 P HA 0.013 nan 4.420 nan 0.000 0.239 254 P C 0.116 177.403 177.300 -0.021 0.000 1.184 254 P CA 0.525 63.599 63.100 -0.043 0.000 0.760 254 P CB -0.106 31.569 31.700 -0.042 0.000 0.884 255 L N 0.907 122.105 121.223 -0.042 0.000 2.344 255 L HA 0.335 4.674 4.340 -0.001 0.000 0.272 255 L C 0.397 177.269 176.870 0.003 0.000 1.035 255 L CA -0.761 54.067 54.840 -0.020 0.000 0.807 255 L CB 0.903 42.891 42.059 -0.119 0.000 1.237 255 L HN -0.140 nan 8.230 nan 0.000 0.442 256 D N 0.744 121.175 120.400 0.051 0.000 2.530 256 D HA 0.171 4.810 4.640 -0.001 0.000 0.282 256 D C 0.485 176.810 176.300 0.042 0.000 1.204 256 D CA -0.152 53.881 54.000 0.055 0.000 1.093 256 D CB 0.310 41.167 40.800 0.095 0.000 1.154 256 D HN 0.549 nan 8.370 nan 0.000 0.593 257 E N -0.992 119.241 120.200 0.055 0.000 2.112 257 E HA -0.090 4.259 4.350 -0.001 0.000 0.190 257 E C 1.064 177.699 176.600 0.059 0.000 0.979 257 E CA 0.676 57.101 56.400 0.043 0.000 0.814 257 E CB 0.060 29.784 29.700 0.040 0.000 0.762 257 E HN 0.377 nan 8.360 nan 0.000 0.460 258 D N 0.213 120.684 120.400 0.118 0.000 2.097 258 D HA -0.096 4.543 4.640 -0.001 0.000 0.197 258 D C 1.994 178.238 176.300 -0.093 0.000 0.984 258 D CA 1.247 55.367 54.000 0.201 0.000 0.826 258 D CB -0.583 40.427 40.800 0.349 0.000 0.973 258 D HN 0.238 nan 8.370 nan 0.000 0.460 259 G N 0.552 109.177 108.800 -0.291 0.000 2.442 259 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.219 259 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.219 259 G C 1.738 176.404 174.900 -0.391 0.000 1.141 259 G CA 0.420 45.042 45.100 -0.797 0.000 0.763 259 G HN 0.223 nan 8.290 nan 0.000 0.554 260 R N 0.074 120.469 120.500 -0.175 0.000 2.075 260 R HA 0.042 4.381 4.340 -0.001 0.000 0.226 260 R C 2.906 179.154 176.300 -0.087 0.000 1.114 260 R CA 1.041 57.107 56.100 -0.057 0.000 0.972 260 R CB -0.508 29.816 30.300 0.040 0.000 0.869 260 R HN 0.390 nan 8.270 nan 0.000 0.437 261 S N 1.318 116.976 115.700 -0.070 0.000 2.374 261 S HA -0.174 4.295 4.470 -0.001 0.000 0.227 261 S C 1.910 176.482 174.600 -0.046 0.000 1.037 261 S CA 1.376 59.566 58.200 -0.015 0.000 1.024 261 S CB -0.158 63.129 63.200 0.146 0.000 0.861 261 S HN 0.242 nan 8.310 nan 0.000 0.456 262 L N 1.265 122.327 121.223 -0.268 0.000 2.044 262 L HA 0.164 4.503 4.340 -0.001 0.000 0.205 262 L C 2.199 179.003 176.870 -0.111 0.000 1.075 262 L CA 1.955 56.563 54.840 -0.387 0.000 0.747 262 L CB -0.987 40.575 42.059 -0.830 0.000 0.903 262 L HN 0.491 nan 8.230 nan 0.000 0.435 263 L N -0.754 120.428 121.223 -0.069 0.000 2.083 263 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 263 L C 2.626 179.513 176.870 0.028 0.000 1.083 263 L CA 2.094 56.939 54.840 0.010 0.000 0.752 263 L CB -0.908 41.034 42.059 -0.195 0.000 0.899 263 L HN 0.504 nan 8.230 nan 0.000 0.433 264 S N -1.193 114.464 115.700 -0.073 0.000 2.402 264 S HA -0.222 4.247 4.470 -0.001 0.000 0.229 264 S C 1.920 176.454 174.600 -0.110 0.000 1.021 264 S CA 1.446 59.468 58.200 -0.297 0.000 0.974 264 S CB -0.336 62.428 63.200 -0.727 0.000 0.800 264 S HN 0.744 nan 8.310 nan 0.000 0.484 265 Q N -0.198 119.588 119.800 -0.024 0.000 2.269 265 Q HA 0.185 4.525 4.340 -0.001 0.000 0.201 265 Q C 2.196 178.249 176.000 0.087 0.000 0.946 265 Q CA 1.109 56.949 55.803 0.063 0.000 0.877 265 Q CB -0.153 28.634 28.738 0.082 0.000 0.963 265 Q HN 0.615 nan 8.270 nan 0.000 0.472 266 M N -0.044 119.593 119.600 0.062 0.000 2.296 266 M HA -0.076 4.403 4.480 -0.001 0.000 0.265 266 M C 1.058 177.382 176.300 0.041 0.000 1.064 266 M CA 1.157 56.500 55.300 0.071 0.000 1.109 266 M CB 0.249 32.891 32.600 0.070 0.000 1.396 266 M HN 0.143 nan 8.290 nan 0.000 0.430 267 L N -1.182 120.034 121.223 -0.013 0.000 2.965 267 L HA 0.197 4.536 4.340 -0.001 0.000 0.254 267 L C 0.504 177.439 176.870 0.108 0.000 1.220 267 L CA -0.465 54.316 54.840 -0.099 0.000 1.023 267 L CB -0.466 41.440 42.059 -0.256 0.000 1.355 267 L HN 0.200 nan 8.230 nan 0.000 0.545 268 H N 0.014 119.105 119.070 0.036 0.000 3.094 268 H HA -0.119 4.436 4.556 -0.001 0.000 0.320 268 H C 0.551 175.872 175.328 -0.011 0.000 1.000 268 H CA 1.002 57.052 56.048 0.003 0.000 1.413 268 H CB 0.802 30.561 29.762 -0.005 0.000 1.405 268 H HN 0.101 nan 8.280 nan 0.000 0.586 269 Y N 1.968 122.222 120.300 -0.076 0.000 2.145 269 Y HA -0.202 4.347 4.550 -0.001 0.000 0.286 269 Y C 1.370 176.753 175.900 -0.862 0.000 1.145 269 Y CA 1.783 59.697 58.100 -0.310 0.000 1.148 269 Y CB -0.089 38.266 38.460 -0.176 0.000 0.981 269 Y HN 0.600 nan 8.280 nan 0.000 0.507 270 D N 0.176 120.345 120.400 -0.385 0.000 2.325 270 D HA 0.086 4.725 4.640 -0.001 0.000 0.251 270 D C -2.075 174.044 176.300 -0.303 0.000 1.196 270 D CA -2.413 51.135 54.000 -0.753 0.000 0.866 270 D CB 1.351 42.019 40.800 -0.220 0.000 1.101 270 D HN -0.006 nan 8.370 nan 0.000 0.476 271 P HA -0.083 nan 4.420 nan 0.000 0.221 271 P C 0.738 178.003 177.300 -0.058 0.000 1.145 271 P CA 0.743 63.785 63.100 -0.097 0.000 0.795 271 P CB 0.278 31.963 31.700 -0.024 0.000 0.775 272 N N -0.616 118.054 118.700 -0.051 0.000 2.409 272 N HA -0.050 4.689 4.740 -0.001 0.000 0.179 272 N C 1.240 176.695 175.510 -0.092 0.000 1.032 272 N CA 0.856 53.883 53.050 -0.038 0.000 0.898 272 N CB -0.041 38.449 38.487 0.004 0.000 0.971 272 N HN 0.197 nan 8.380 nan 0.000 0.441 273 K N 0.721 121.004 120.400 -0.196 0.000 2.354 273 K HA 0.100 4.419 4.320 -0.001 0.000 0.194 273 K C 0.723 177.110 176.600 -0.354 0.000 1.038 273 K CA -0.184 55.889 56.287 -0.358 0.000 1.052 273 K CB 0.643 32.707 32.500 -0.727 0.000 0.861 273 K HN 0.119 nan 8.250 nan 0.000 0.535 274 R N 1.763 122.147 120.500 -0.194 0.000 2.570 274 R HA 0.111 4.450 4.340 -0.001 0.000 0.277 274 R C 0.055 176.356 176.300 0.002 0.000 1.039 274 R CA -0.065 56.015 56.100 -0.034 0.000 1.065 274 R CB 0.212 30.554 30.300 0.070 0.000 0.964 274 R HN 0.050 nan 8.270 nan 0.000 0.428 275 I N 3.599 124.195 120.570 0.044 0.000 2.648 275 I HA -0.063 4.107 4.170 -0.001 0.000 0.284 275 I C 0.405 176.577 176.117 0.091 0.000 1.153 275 I CA 0.394 61.734 61.300 0.067 0.000 1.426 275 I CB 0.808 38.869 38.000 0.102 0.000 1.381 275 I HN 0.836 nan 8.210 nan 0.000 0.571 276 S N 5.880 121.634 115.700 0.089 0.000 2.608 276 S HA 0.331 4.800 4.470 -0.001 0.000 0.261 276 S C 1.164 175.848 174.600 0.140 0.000 1.314 276 S CA -0.120 58.150 58.200 0.117 0.000 0.992 276 S CB 1.570 64.832 63.200 0.103 0.000 0.935 276 S HN 0.826 nan 8.310 nan 0.000 0.564 277 A N 1.668 124.586 122.820 0.163 0.000 1.883 277 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 277 A C 2.226 179.871 177.584 0.102 0.000 1.186 277 A CA 1.917 54.024 52.037 0.117 0.000 0.624 277 A CB -1.115 17.930 19.000 0.074 0.000 0.822 277 A HN 0.930 nan 8.150 nan 0.000 0.444 278 K N -0.537 119.926 120.400 0.106 0.000 2.001 278 K HA -0.154 4.165 4.320 -0.001 0.000 0.214 278 K C 2.270 178.941 176.600 0.118 0.000 1.050 278 K CA 1.581 57.925 56.287 0.095 0.000 0.934 278 K CB -0.379 32.175 32.500 0.089 0.000 0.718 278 K HN 0.443 nan 8.250 nan 0.000 0.443 279 A N 0.719 123.613 122.820 0.123 0.000 1.933 279 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 279 A C 2.272 179.978 177.584 0.204 0.000 1.175 279 A CA 1.900 54.021 52.037 0.140 0.000 0.628 279 A CB -0.785 18.283 19.000 0.114 0.000 0.814 279 A HN 0.411 nan 8.150 nan 0.000 0.444 280 A N -0.107 122.844 122.820 0.219 0.000 1.933 280 A HA -0.070 4.249 4.320 -0.001 0.000 0.218 280 A C 2.077 179.926 177.584 0.441 0.000 1.175 280 A CA 1.458 53.684 52.037 0.314 0.000 0.628 280 A CB -0.643 18.515 19.000 0.263 0.000 0.814 280 A HN 0.487 nan 8.150 nan 0.000 0.444 281 L N -1.114 120.282 121.223 0.289 0.000 2.261 281 L HA -0.202 4.137 4.340 -0.001 0.000 0.216 281 L C 2.532 179.648 176.870 0.409 0.000 1.114 281 L CA 0.973 55.986 54.840 0.288 0.000 0.777 281 L CB -0.299 41.827 42.059 0.111 0.000 0.910 281 L HN 0.455 nan 8.230 nan 0.000 0.440 282 A N -2.646 120.374 122.820 0.333 0.000 2.345 282 A HA 0.017 4.336 4.320 -0.001 0.000 0.225 282 A C 0.735 178.485 177.584 0.275 0.000 1.243 282 A CA -0.275 51.919 52.037 0.261 0.000 0.875 282 A CB -0.462 18.638 19.000 0.166 0.000 0.929 282 A HN 0.259 nan 8.150 nan 0.000 0.502 283 H N 1.328 120.565 119.070 0.279 0.000 2.815 283 H HA 0.102 4.657 4.556 -0.001 0.000 0.350 283 H C -1.541 173.888 175.328 0.168 0.000 1.080 283 H CA -1.051 55.116 56.048 0.198 0.000 1.433 283 H CB 1.339 31.208 29.762 0.178 0.000 1.432 283 H HN 0.088 nan 8.280 nan 0.000 0.592 284 P HA -0.190 nan 4.420 nan 0.000 0.220 284 P C 1.629 179.055 177.300 0.211 0.000 1.148 284 P CA 0.707 63.880 63.100 0.121 0.000 0.803 284 P CB -0.164 31.536 31.700 -0.001 0.000 0.782 285 F N 0.813 120.879 119.950 0.193 0.000 2.111 285 F HA -0.224 4.302 4.527 -0.001 0.000 0.300 285 F C 1.540 177.179 175.800 -0.269 0.000 1.088 285 F CA 1.595 59.503 58.000 -0.153 0.000 1.243 285 F CB -0.991 37.709 39.000 -0.500 0.000 0.996 285 F HN -0.224 nan 8.300 nan 0.000 0.483 286 F N 0.253 120.212 119.950 0.015 0.000 2.731 286 F HA 0.104 4.630 4.527 -0.001 0.000 0.304 286 F C 2.055 177.693 175.800 -0.270 0.000 1.133 286 F CA 0.122 57.971 58.000 -0.251 0.000 1.380 286 F CB -1.087 37.828 39.000 -0.142 0.000 1.079 286 F HN 0.081 nan 8.300 nan 0.000 0.550 287 Q N 0.214 119.998 119.800 -0.026 0.000 2.224 287 Q HA -0.141 4.198 4.340 -0.001 0.000 0.203 287 Q C 0.791 176.734 176.000 -0.094 0.000 0.970 287 Q CA 1.402 57.183 55.803 -0.037 0.000 0.865 287 Q CB -0.033 28.701 28.738 -0.007 0.000 0.922 287 Q HN 0.408 nan 8.270 nan 0.000 0.445 288 D N -0.770 119.546 120.400 -0.139 0.000 2.696 288 D HA 0.043 4.682 4.640 -0.001 0.000 0.269 288 D C -0.293 175.899 176.300 -0.181 0.000 1.319 288 D CA -0.307 53.611 54.000 -0.137 0.000 0.826 288 D CB -0.119 40.614 40.800 -0.111 0.000 1.086 288 D HN -0.110 nan 8.370 nan 0.000 0.481 289 V N 1.491 121.262 119.914 -0.239 0.000 2.614 289 V HA 0.452 4.571 4.120 -0.001 0.000 0.291 289 V C 0.396 176.374 176.094 -0.193 0.000 1.049 289 V CA 0.551 62.690 62.300 -0.268 0.000 1.038 289 V CB 0.964 32.503 31.823 -0.473 0.000 0.980 289 V HN 0.575 nan 8.190 nan 0.000 0.481 290 T N 3.243 117.719 114.554 -0.130 0.000 2.762 290 T HA 0.499 4.848 4.350 -0.001 0.000 0.272 290 T C -0.419 174.256 174.700 -0.042 0.000 0.982 290 T CA -0.835 61.219 62.100 -0.077 0.000 1.013 290 T CB 1.507 70.335 68.868 -0.067 0.000 1.309 290 T HN 0.627 nan 8.240 nan 0.000 0.572 291 K N 2.153 122.540 120.400 -0.022 0.000 2.679 291 K HA 0.375 4.695 4.320 -0.001 0.000 0.188 291 K C -2.504 174.088 176.600 -0.014 0.000 1.055 291 K CA -1.713 54.574 56.287 -0.001 0.000 1.006 291 K CB 0.457 32.969 32.500 0.020 0.000 1.317 291 K HN 0.473 nan 8.250 nan 0.000 0.584 292 P HA 0.083 nan 4.420 nan 0.000 0.276 292 P C -0.469 176.811 177.300 -0.034 0.000 1.244 292 P CA -0.636 62.442 63.100 -0.038 0.000 0.801 292 P CB 1.256 32.923 31.700 -0.055 0.000 1.006 293 V N -0.755 119.148 119.914 -0.019 0.000 2.532 293 V HA 0.594 4.714 4.120 -0.001 0.000 0.295 293 V C -2.406 173.689 176.094 0.001 0.000 1.041 293 V CA -2.197 60.093 62.300 -0.015 0.000 0.926 293 V CB 0.901 32.718 31.823 -0.011 0.000 0.992 293 V HN 0.471 nan 8.190 nan 0.000 0.457 294 P HA 0.185 nan 4.420 nan 0.000 0.275 294 P C -0.686 176.678 177.300 0.107 0.000 1.228 294 P CA -0.064 63.061 63.100 0.040 0.000 0.786 294 P CB 0.368 31.911 31.700 -0.262 0.000 0.927 295 H N 3.850 123.009 119.070 0.149 0.000 2.934 295 H HA 0.144 4.699 4.556 -0.001 0.000 0.273 295 H C -0.444 174.998 175.328 0.189 0.000 1.121 295 H CA -0.463 55.659 56.048 0.123 0.000 1.451 295 H CB 0.432 30.255 29.762 0.102 0.000 1.469 295 H HN 0.178 nan 8.280 nan 0.000 0.476 296 L N 0.000 121.072 121.223 -0.252 0.000 2.949 296 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 296 L CA 0.000 54.765 54.840 -0.125 0.000 0.813 296 L CB 0.000 41.912 42.059 -0.245 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502