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 1pc3_1_B DATA FIRST_RESID 19 DATA SEQUENCE VATTPASSPV TLAETGSTLL YPLFNLWGPA FHERYPNVTI TAQGTGSGAG DATA SEQUENCE IAQAAAGTVN IGASDAYLSE GDMAAHKGLM NIALAISAQQ VNYNLPGVSE DATA SEQUENCE HLKLNGKVLA AMYQGTIKTW DDPQIAALNP GVNLPGTAVV PLHRSDGSGD DATA SEQUENCE TFLFTQYLSK QDPEGWGKSP GFGTTVDFPA VPGALGENGN GGMVTGCAET DATA SEQUENCE PGCVAYIGIS FLDQASQRGL GEAQLGNSSG NFLLPDAQSI QAAAAGFASK DATA SEQUENCE TPANQAISMI DGPAPDGYPI INYEYAIVNN RQKDAATAQT LQAFLHWAIT DATA SEQUENCE DGNKASFLDQ VHFQPLPPAV VKLSDALIAT ISS 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 19 V HA 0.000 nan 4.120 nan 0.000 0.244 19 V C 0.000 176.003 176.094 -0.152 0.000 1.182 19 V CA 0.000 62.224 62.300 -0.127 0.000 1.235 19 V CB 0.000 31.705 31.823 -0.197 0.000 1.184 20 A N 4.555 127.315 122.820 -0.100 0.000 2.547 20 A HA 0.592 4.912 4.320 0.000 0.000 0.233 20 A C 1.153 178.681 177.584 -0.092 0.000 1.067 20 A CA 0.882 52.877 52.037 -0.069 0.000 0.763 20 A CB 0.384 19.367 19.000 -0.029 0.000 1.007 20 A HN 2.166 nan 8.150 nan 0.000 0.506 21 T N -2.640 111.899 114.554 -0.025 0.000 3.328 21 T HA 0.295 4.645 4.350 0.000 0.000 0.297 21 T C 0.015 174.769 174.700 0.091 0.000 0.882 21 T CA 0.526 62.665 62.100 0.066 0.000 0.906 21 T CB -0.169 68.736 68.868 0.061 0.000 1.210 21 T HN 0.640 nan 8.240 nan 0.000 0.631 22 T N 4.048 118.609 114.554 0.012 0.000 2.881 22 T HA 0.591 4.941 4.350 0.000 0.000 0.291 22 T C -3.039 171.576 174.700 -0.141 0.000 0.990 22 T CA -1.112 60.949 62.100 -0.064 0.000 0.976 22 T CB 1.999 70.854 68.868 -0.021 0.000 0.970 22 T HN -0.061 nan 8.240 nan 0.000 0.438 23 P HA 0.327 nan 4.420 nan 0.000 0.268 23 P C -0.390 176.804 177.300 -0.176 0.000 1.205 23 P CA -0.323 62.609 63.100 -0.279 0.000 0.771 23 P CB 0.376 31.732 31.700 -0.573 0.000 0.858 24 A N 2.386 125.150 122.820 -0.094 0.000 2.448 24 A HA 0.172 4.492 4.320 0.000 0.000 0.239 24 A C 1.693 179.244 177.584 -0.055 0.000 1.080 24 A CA 0.666 52.669 52.037 -0.058 0.000 0.779 24 A CB -0.340 18.639 19.000 -0.035 0.000 1.026 24 A HN 0.625 nan 8.150 nan 0.000 0.499 25 S N 0.688 116.369 115.700 -0.032 0.000 2.387 25 S HA -0.045 4.425 4.470 0.000 0.000 0.226 25 S C 1.118 175.708 174.600 -0.016 0.000 1.026 25 S CA 0.790 58.979 58.200 -0.018 0.000 0.972 25 S CB -0.978 62.218 63.200 -0.008 0.000 0.814 25 S HN 1.466 nan 8.310 nan 0.000 0.477 26 S N 3.606 119.296 115.700 -0.016 0.000 2.579 26 S HA 0.370 4.840 4.470 0.000 0.000 0.275 26 S C -2.527 172.063 174.600 -0.017 0.000 1.345 26 S CA -1.295 56.898 58.200 -0.012 0.000 1.031 26 S CB -0.229 62.966 63.200 -0.009 0.000 0.892 26 S HN 0.387 nan 8.310 nan 0.000 0.529 27 P HA 0.241 nan 4.420 nan 0.000 0.267 27 P C -1.056 176.235 177.300 -0.015 0.000 1.205 27 P CA -0.229 62.861 63.100 -0.016 0.000 0.765 27 P CB 0.544 32.240 31.700 -0.006 0.000 0.828 28 V N 3.769 123.671 119.914 -0.020 0.000 2.668 28 V HA 0.238 4.358 4.120 0.000 0.000 0.304 28 V C 0.052 176.134 176.094 -0.020 0.000 1.071 28 V CA -0.345 61.945 62.300 -0.017 0.000 0.894 28 V CB 2.365 34.178 31.823 -0.017 0.000 1.008 28 V HN 0.479 nan 8.190 nan 0.000 0.425 29 T N 6.572 121.117 114.554 -0.014 0.000 2.749 29 T HA 0.620 4.970 4.350 0.000 0.000 0.287 29 T C -0.303 174.379 174.700 -0.030 0.000 0.970 29 T CA -0.183 61.909 62.100 -0.013 0.000 0.980 29 T CB 0.580 69.449 68.868 0.002 0.000 0.924 29 T HN 0.339 nan 8.240 nan 0.000 0.456 30 L N 2.904 124.093 121.223 -0.056 0.000 2.295 30 L HA 0.717 5.057 4.340 0.000 0.000 0.285 30 L C 0.303 177.130 176.870 -0.072 0.000 1.035 30 L CA -0.991 53.797 54.840 -0.087 0.000 0.806 30 L CB 1.294 43.238 42.059 -0.191 0.000 1.214 30 L HN 0.631 nan 8.230 nan 0.000 0.426 31 A N 3.411 126.195 122.820 -0.060 0.000 2.288 31 A HA 0.642 4.962 4.320 0.000 0.000 0.320 31 A C -0.655 176.872 177.584 -0.095 0.000 1.217 31 A CA -0.426 51.576 52.037 -0.058 0.000 0.840 31 A CB 1.278 20.258 19.000 -0.034 0.000 1.179 31 A HN 0.649 nan 8.150 nan 0.000 0.504 32 E N 1.033 121.143 120.200 -0.151 0.000 2.312 32 E HA 0.748 5.098 4.350 0.000 0.000 0.267 32 E C -1.392 175.100 176.600 -0.180 0.000 0.894 32 E CA -0.234 56.007 56.400 -0.265 0.000 0.773 32 E CB 2.281 31.547 29.700 -0.722 0.000 1.241 32 E HN 0.654 nan 8.360 nan 0.000 0.432 33 T N 0.890 115.357 114.554 -0.146 0.000 3.003 33 T HA 0.622 4.972 4.350 0.000 0.000 0.354 33 T C -0.538 174.137 174.700 -0.041 0.000 1.651 33 T CA 0.521 62.580 62.100 -0.068 0.000 1.103 33 T CB 0.775 69.616 68.868 -0.045 0.000 1.450 33 T HN 0.857 nan 8.240 nan 0.000 0.484 34 G N 1.607 110.400 108.800 -0.012 0.000 2.240 34 G HA2 0.312 4.272 3.960 0.000 0.000 0.199 34 G HA3 0.312 4.272 3.960 0.000 0.000 0.199 34 G C -0.040 174.891 174.900 0.052 0.000 1.342 34 G CA 0.317 45.426 45.100 0.015 0.000 1.145 34 G HN 1.828 nan 8.290 nan 0.000 0.477 35 S N 0.492 116.245 115.700 0.088 0.000 4.045 35 S HA 0.117 4.587 4.470 0.000 0.000 0.485 35 S C 1.914 176.613 174.600 0.165 0.000 1.097 35 S CA 1.938 60.215 58.200 0.128 0.000 0.930 35 S CB -0.200 63.102 63.200 0.171 0.000 0.685 35 S HN 2.165 nan 8.310 nan 0.000 0.484 36 T N 3.447 118.074 114.554 0.123 0.000 3.118 36 T HA -0.019 4.331 4.350 0.000 0.000 0.260 36 T C 1.511 176.409 174.700 0.329 0.000 1.139 36 T CA 0.699 62.898 62.100 0.165 0.000 1.085 36 T CB -0.081 68.795 68.868 0.013 0.000 0.934 36 T HN 0.541 nan 8.240 nan 0.000 0.518 37 L N -0.016 121.371 121.223 0.273 0.000 2.209 37 L HA 0.442 4.782 4.340 0.000 0.000 0.207 37 L C 1.871 179.005 176.870 0.440 0.000 1.094 37 L CA 1.184 56.242 54.840 0.364 0.000 0.790 37 L CB -0.728 41.483 42.059 0.254 0.000 0.932 37 L HN 0.327 nan 8.230 nan 0.000 0.447 38 L N -2.026 119.417 121.223 0.367 0.000 2.554 38 L HA 0.042 4.382 4.340 0.000 0.000 0.225 38 L C 2.071 179.105 176.870 0.273 0.000 1.104 38 L CA 0.789 55.835 54.840 0.343 0.000 0.866 38 L CB -0.635 41.628 42.059 0.340 0.000 1.047 38 L HN 0.337 nan 8.230 nan 0.000 0.468 39 Y N 1.792 122.199 120.300 0.178 0.000 2.081 39 Y HA -0.200 4.350 4.550 0.000 0.000 0.280 39 Y C -0.639 175.316 175.900 0.092 0.000 1.163 39 Y CA 2.211 60.397 58.100 0.142 0.000 1.135 39 Y CB -1.632 36.911 38.460 0.139 0.000 0.970 39 Y HN 0.215 nan 8.280 nan 0.000 0.498 40 P HA -0.209 nan 4.420 nan 0.000 0.216 40 P C 1.749 178.881 177.300 -0.279 0.000 1.153 40 P CA 1.685 64.684 63.100 -0.167 0.000 0.858 40 P CB -0.164 31.451 31.700 -0.141 0.000 0.789 41 L N -2.143 118.877 121.223 -0.338 0.000 2.156 41 L HA 0.031 4.371 4.340 0.000 0.000 0.208 41 L C 2.011 178.475 176.870 -0.676 0.000 1.095 41 L CA 1.580 56.059 54.840 -0.602 0.000 0.770 41 L CB -1.343 40.224 42.059 -0.820 0.000 0.914 41 L HN -0.161 nan 8.230 nan 0.000 0.439 42 F N -0.184 119.487 119.950 -0.465 0.000 2.502 42 F HA -0.069 4.458 4.527 0.000 0.000 0.298 42 F C 2.149 177.857 175.800 -0.153 0.000 1.111 42 F CA 0.930 58.811 58.000 -0.200 0.000 1.445 42 F CB -0.251 38.741 39.000 -0.013 0.000 1.081 42 F HN 0.278 nan 8.300 nan 0.000 0.558 43 N N -0.351 118.262 118.700 -0.144 0.000 2.409 43 N HA -0.027 4.713 4.740 0.000 0.000 0.179 43 N C 1.656 177.132 175.510 -0.057 0.000 1.032 43 N CA 0.819 53.770 53.050 -0.163 0.000 0.898 43 N CB 0.022 38.310 38.487 -0.333 0.000 0.971 43 N HN 0.286 nan 8.380 nan 0.000 0.441 44 L N -1.471 119.698 121.223 -0.090 0.000 2.202 44 L HA 0.055 4.395 4.340 0.000 0.000 0.205 44 L C 1.683 178.625 176.870 0.119 0.000 1.083 44 L CA 0.207 55.069 54.840 0.037 0.000 0.790 44 L CB -0.284 41.812 42.059 0.060 0.000 0.942 44 L HN 0.235 nan 8.230 nan 0.000 0.452 45 W N 1.004 122.195 121.300 -0.181 0.000 2.353 45 W HA -0.038 4.622 4.660 0.000 0.000 0.319 45 W C 2.480 178.981 176.519 -0.030 0.000 1.207 45 W CA 1.135 58.359 57.345 -0.202 0.000 1.291 45 W CB -1.530 27.764 29.460 -0.276 0.000 1.159 45 W HN 0.164 nan 8.180 nan 0.000 0.478 46 G N 1.294 110.256 108.800 0.271 0.000 2.808 46 G HA2 -0.314 3.646 3.960 0.000 0.000 0.225 46 G HA3 -0.314 3.646 3.960 0.000 0.000 0.225 46 G C -0.638 174.403 174.900 0.235 0.000 1.210 46 G CA 2.078 47.327 45.100 0.249 0.000 0.777 46 G HN 0.190 nan 8.290 nan 0.000 0.640 47 P HA 0.017 nan 4.420 nan 0.000 0.216 47 P C 2.268 179.666 177.300 0.163 0.000 1.153 47 P CA 2.045 65.231 63.100 0.144 0.000 0.848 47 P CB -0.230 31.525 31.700 0.092 0.000 0.787 48 A N -0.854 122.088 122.820 0.204 0.000 1.851 48 A HA -0.238 4.082 4.320 0.000 0.000 0.216 48 A C 2.158 179.769 177.584 0.046 0.000 1.195 48 A CA 1.687 53.862 52.037 0.230 0.000 0.622 48 A CB -1.903 17.385 19.000 0.480 0.000 0.831 48 A HN 0.143 nan 8.150 nan 0.000 0.444 49 F N -0.230 119.546 119.950 -0.290 0.000 2.171 49 F HA -0.183 4.344 4.527 0.000 0.000 0.300 49 F C 2.372 178.091 175.800 -0.134 0.000 1.090 49 F CA 2.057 59.760 58.000 -0.494 0.000 1.293 49 F CB -0.274 38.358 39.000 -0.614 0.000 1.013 49 F HN 0.497 nan 8.300 nan 0.000 0.486 50 H N 0.131 119.209 119.070 0.013 0.000 2.387 50 H HA -0.157 4.399 4.556 0.000 0.000 0.299 50 H C 2.127 177.394 175.328 -0.102 0.000 1.090 50 H CA 1.905 57.950 56.048 -0.005 0.000 1.332 50 H CB -0.175 29.615 29.762 0.046 0.000 1.386 50 H HN 0.362 nan 8.280 nan 0.000 0.516 51 E N 0.817 121.076 120.200 0.099 0.000 2.028 51 E HA -0.126 4.224 4.350 0.000 0.000 0.191 51 E C 2.463 178.952 176.600 -0.184 0.000 0.988 51 E CA 0.886 57.289 56.400 0.006 0.000 0.799 51 E CB -0.267 29.428 29.700 -0.008 0.000 0.755 51 E HN 0.112 nan 8.360 nan 0.000 0.447 52 R N -0.726 119.545 120.500 -0.381 0.000 2.119 52 R HA -0.152 4.188 4.340 0.000 0.000 0.246 52 R C 0.181 175.857 176.300 -1.041 0.000 1.146 52 R CA 1.258 56.900 56.100 -0.764 0.000 0.962 52 R CB -0.301 29.364 30.300 -1.057 0.000 0.863 52 R HN 0.293 nan 8.270 nan 0.000 0.442 53 Y N -1.200 118.843 120.300 -0.428 0.000 2.628 53 Y HA 0.310 4.860 4.550 0.000 0.000 0.354 53 Y C -1.816 173.896 175.900 -0.314 0.000 1.061 53 Y CA -2.476 55.406 58.100 -0.364 0.000 1.251 53 Y CB 1.719 39.884 38.460 -0.492 0.000 1.098 53 Y HN -0.012 nan 8.280 nan 0.000 0.626 54 P HA -0.187 nan 4.420 nan 0.000 0.222 54 P C 1.162 178.363 177.300 -0.165 0.000 1.142 54 P CA 1.537 64.595 63.100 -0.070 0.000 0.788 54 P CB 0.303 32.027 31.700 0.039 0.000 0.767 55 N N -0.937 117.697 118.700 -0.111 0.000 2.515 55 N HA -0.027 4.713 4.740 0.000 0.000 0.185 55 N C -0.090 175.342 175.510 -0.129 0.000 1.109 55 N CA 0.499 53.498 53.050 -0.085 0.000 0.903 55 N CB -0.171 38.295 38.487 -0.035 0.000 0.969 55 N HN 0.006 nan 8.380 nan 0.000 0.450 56 V N 1.054 120.828 119.914 -0.232 0.000 2.513 56 V HA 0.346 4.466 4.120 0.000 0.000 0.299 56 V C -0.160 175.755 176.094 -0.299 0.000 1.035 56 V CA -0.609 61.590 62.300 -0.167 0.000 0.889 56 V CB 1.714 33.542 31.823 0.009 0.000 0.988 56 V HN 0.072 nan 8.190 nan 0.000 0.440 57 T N 5.702 120.205 114.554 -0.085 0.000 2.792 57 T HA 0.697 5.047 4.350 0.000 0.000 0.280 57 T C -0.598 174.141 174.700 0.064 0.000 0.990 57 T CA -0.194 61.946 62.100 0.066 0.000 0.960 57 T CB 1.190 70.120 68.868 0.104 0.000 0.939 57 T HN 0.314 nan 8.240 nan 0.000 0.439 58 I N 3.620 124.266 120.570 0.126 0.000 2.382 58 I HA 0.326 4.496 4.170 0.000 0.000 0.285 58 I C 0.726 176.909 176.117 0.110 0.000 1.007 58 I CA -0.470 60.870 61.300 0.066 0.000 1.142 58 I CB 1.478 39.510 38.000 0.053 0.000 1.289 58 I HN 0.689 nan 8.210 nan 0.000 0.453 59 T N 2.959 117.551 114.554 0.063 0.000 2.867 59 T HA 0.958 5.308 4.350 0.000 0.000 0.282 59 T C -0.281 174.439 174.700 0.034 0.000 1.000 59 T CA -0.704 61.435 62.100 0.065 0.000 1.042 59 T CB 1.883 70.777 68.868 0.044 0.000 0.973 59 T HN 0.670 nan 8.240 nan 0.000 0.465 60 A N 2.479 125.345 122.820 0.077 0.000 2.556 60 A HA 0.804 5.124 4.320 0.000 0.000 0.294 60 A C -1.142 176.593 177.584 0.251 0.000 1.091 60 A CA -1.060 51.010 52.037 0.054 0.000 0.704 60 A CB 1.744 20.750 19.000 0.010 0.000 1.300 60 A HN 0.871 nan 8.150 nan 0.000 0.406 61 Q N -0.180 119.750 119.800 0.217 0.000 2.377 61 Q HA 0.540 4.880 4.340 0.000 0.000 0.279 61 Q C -0.452 175.466 176.000 -0.136 0.000 1.049 61 Q CA -0.820 55.028 55.803 0.074 0.000 0.825 61 Q CB 2.384 31.114 28.738 -0.013 0.000 1.401 61 Q HN 0.990 nan 8.270 nan 0.000 0.404 62 G N 0.560 108.967 108.800 -0.655 0.000 2.475 62 G HA2 0.400 4.360 3.960 0.000 0.000 0.322 62 G HA3 0.400 4.360 3.960 0.000 0.000 0.322 62 G C 0.321 175.078 174.900 -0.239 0.000 1.044 62 G CA -0.299 44.502 45.100 -0.498 0.000 1.047 62 G HN 0.594 nan 8.290 nan 0.000 0.436 63 T N -0.966 113.521 114.554 -0.111 0.000 3.337 63 T HA 0.542 4.892 4.350 0.000 0.000 0.299 63 T C 0.895 175.579 174.700 -0.027 0.000 0.998 63 T CA 0.248 62.308 62.100 -0.067 0.000 0.948 63 T CB 0.187 69.024 68.868 -0.052 0.000 1.170 63 T HN 1.889 nan 8.240 nan 0.000 0.508 64 G N 0.976 109.769 108.800 -0.012 0.000 2.716 64 G HA2 -0.161 3.799 3.960 0.000 0.000 0.686 64 G HA3 -0.161 3.799 3.960 0.000 0.000 0.686 64 G C 0.495 175.413 174.900 0.031 0.000 1.337 64 G CA -0.353 44.758 45.100 0.019 0.000 0.829 64 G HN 0.273 nan 8.290 nan 0.000 0.599 65 S N 0.792 116.523 115.700 0.051 0.000 2.423 65 S HA -0.002 4.468 4.470 0.000 0.000 0.231 65 S C 2.712 177.320 174.600 0.014 0.000 1.014 65 S CA 2.051 60.278 58.200 0.046 0.000 0.965 65 S CB -0.402 62.836 63.200 0.063 0.000 0.785 65 S HN 1.653 nan 8.310 nan 0.000 0.495 66 G N 1.788 110.596 108.800 0.014 0.000 2.491 66 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 66 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 66 G C 1.562 176.455 174.900 -0.012 0.000 1.180 66 G CA 1.010 46.109 45.100 -0.002 0.000 0.774 66 G HN 0.590 nan 8.290 nan 0.000 0.562 67 A N 0.708 123.525 122.820 -0.005 0.000 1.969 67 A HA 0.198 4.519 4.320 0.000 0.000 0.218 67 A C 2.694 180.266 177.584 -0.020 0.000 1.169 67 A CA 1.985 54.014 52.037 -0.013 0.000 0.635 67 A CB -0.980 18.013 19.000 -0.012 0.000 0.810 67 A HN 0.570 nan 8.150 nan 0.000 0.445 68 G N 0.350 109.143 108.800 -0.012 0.000 2.446 68 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 68 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 68 G C 1.512 176.397 174.900 -0.026 0.000 1.168 68 G CA 1.244 46.337 45.100 -0.010 0.000 0.771 68 G HN 0.497 nan 8.290 nan 0.000 0.551 69 I N 1.236 121.783 120.570 -0.040 0.000 2.202 69 I HA -0.101 4.069 4.170 0.000 0.000 0.242 69 I C 3.297 179.348 176.117 -0.110 0.000 1.091 69 I CA 0.919 62.173 61.300 -0.077 0.000 1.368 69 I CB -0.298 37.647 38.000 -0.092 0.000 1.058 69 I HN 0.241 nan 8.210 nan 0.000 0.410 70 A N 0.512 123.282 122.820 -0.084 0.000 1.858 70 A HA -0.238 4.082 4.320 0.000 0.000 0.216 70 A C 2.265 179.807 177.584 -0.070 0.000 1.190 70 A CA 1.507 53.494 52.037 -0.083 0.000 0.617 70 A CB -0.704 18.270 19.000 -0.043 0.000 0.827 70 A HN 0.470 nan 8.150 nan 0.000 0.443 71 Q N -0.755 119.017 119.800 -0.047 0.000 2.291 71 Q HA -0.052 4.288 4.340 0.000 0.000 0.206 71 Q C 2.242 178.219 176.000 -0.039 0.000 0.976 71 Q CA 1.113 56.896 55.803 -0.034 0.000 0.875 71 Q CB -0.291 28.431 28.738 -0.026 0.000 0.927 71 Q HN 0.703 nan 8.270 nan 0.000 0.450 72 A N 0.970 123.758 122.820 -0.054 0.000 1.903 72 A HA 0.120 4.440 4.320 0.000 0.000 0.213 72 A C 2.323 179.861 177.584 -0.077 0.000 1.185 72 A CA 0.976 52.983 52.037 -0.049 0.000 0.628 72 A CB -0.570 18.407 19.000 -0.040 0.000 0.830 72 A HN 0.334 nan 8.150 nan 0.000 0.446 73 A N 0.237 122.957 122.820 -0.166 0.000 1.948 73 A HA 0.090 4.410 4.320 0.000 0.000 0.220 73 A C 2.382 179.912 177.584 -0.090 0.000 1.177 73 A CA 2.347 54.187 52.037 -0.328 0.000 0.636 73 A CB -0.973 17.567 19.000 -0.766 0.000 0.815 73 A HN 0.926 nan 8.150 nan 0.000 0.449 74 A N -1.860 120.936 122.820 -0.041 0.000 1.833 74 A HA 0.395 4.715 4.320 0.000 0.000 0.215 74 A C 1.860 179.460 177.584 0.026 0.000 1.275 74 A CA 1.954 54.009 52.037 0.030 0.000 0.602 74 A CB -0.774 18.236 19.000 0.016 0.000 0.929 74 A HN 1.584 nan 8.150 nan 0.000 0.462 75 G N -3.577 105.228 108.800 0.008 0.000 4.681 75 G HA2 0.151 4.111 3.960 0.000 0.000 0.220 75 G HA3 0.151 4.111 3.960 0.000 0.000 0.220 75 G C 0.663 175.563 174.900 0.001 0.000 0.713 75 G CA 0.864 45.968 45.100 0.008 0.000 1.021 75 G HN 0.361 nan 8.290 nan 0.000 0.751 76 T N 0.865 115.416 114.554 -0.005 0.000 2.486 76 T HA 0.016 4.366 4.350 0.000 0.000 0.257 76 T C 1.641 176.334 174.700 -0.011 0.000 1.175 76 T CA 2.209 64.304 62.100 -0.008 0.000 1.207 76 T CB -0.501 68.359 68.868 -0.013 0.000 0.864 76 T HN 1.093 nan 8.240 nan 0.000 0.405 77 V N -0.177 119.726 119.914 -0.017 0.000 3.096 77 V HA 0.493 4.613 4.120 0.000 0.000 0.319 77 V C 0.528 176.612 176.094 -0.016 0.000 1.082 77 V CA -0.927 61.359 62.300 -0.023 0.000 1.022 77 V CB 1.367 33.166 31.823 -0.039 0.000 1.103 77 V HN 0.294 nan 8.190 nan 0.000 0.455 78 N N 0.559 119.248 118.700 -0.018 0.000 2.416 78 N HA 0.308 5.048 4.740 0.000 0.000 0.177 78 N C -0.084 175.437 175.510 0.018 0.000 1.036 78 N CA 0.771 53.820 53.050 -0.002 0.000 0.901 78 N CB -0.035 38.445 38.487 -0.011 0.000 0.976 78 N HN 0.676 nan 8.380 nan 0.000 0.444 79 I N 0.156 120.727 120.570 0.001 0.000 2.468 79 I HA 0.356 4.526 4.170 0.000 0.000 0.285 79 I C -0.422 175.692 176.117 -0.006 0.000 1.039 79 I CA -0.988 60.333 61.300 0.035 0.000 1.074 79 I CB 2.078 40.129 38.000 0.085 0.000 1.228 79 I HN -0.097 nan 8.210 nan 0.000 0.436 80 G N 4.849 113.669 108.800 0.033 0.000 2.377 80 G HA2 0.628 4.588 3.960 0.000 0.000 0.316 80 G HA3 0.628 4.588 3.960 0.000 0.000 0.316 80 G C -0.103 174.840 174.900 0.070 0.000 1.115 80 G CA -0.344 44.768 45.100 0.020 0.000 0.952 80 G HN 0.735 nan 8.290 nan 0.000 0.441 81 A N 2.349 125.203 122.820 0.058 0.000 2.409 81 A HA 0.711 5.031 4.320 0.000 0.000 0.262 81 A C 0.503 178.168 177.584 0.135 0.000 1.113 81 A CA -0.097 52.019 52.037 0.132 0.000 0.790 81 A CB 0.861 19.930 19.000 0.116 0.000 1.046 81 A HN 1.214 nan 8.150 nan 0.000 0.496 82 S N 0.751 116.568 115.700 0.195 0.000 2.562 82 S HA 0.351 4.821 4.470 0.000 0.000 0.274 82 S C -0.456 174.302 174.600 0.263 0.000 1.160 82 S CA -0.687 57.621 58.200 0.180 0.000 0.933 82 S CB 1.038 64.313 63.200 0.124 0.000 1.100 82 S HN 0.650 nan 8.310 nan 0.000 0.468 83 D N 2.362 122.885 120.400 0.206 0.000 2.349 83 D HA 0.217 4.857 4.640 0.000 0.000 0.215 83 D C 0.636 177.119 176.300 0.304 0.000 1.016 83 D CA 0.372 54.493 54.000 0.202 0.000 0.870 83 D CB 0.439 41.323 40.800 0.141 0.000 0.917 83 D HN 0.529 nan 8.370 nan 0.000 0.524 84 A N 0.834 123.801 122.820 0.245 0.000 2.330 84 A HA 0.488 4.808 4.320 0.000 0.000 0.327 84 A C -0.537 176.999 177.584 -0.079 0.000 1.155 84 A CA -0.864 51.192 52.037 0.031 0.000 0.803 84 A CB 0.545 19.266 19.000 -0.465 0.000 1.208 84 A HN 0.063 nan 8.150 nan 0.000 0.477 85 Y N 0.933 121.246 120.300 0.021 0.000 2.299 85 Y HA 0.587 5.137 4.550 0.000 0.000 0.335 85 Y C -0.004 175.739 175.900 -0.263 0.000 1.287 85 Y CA -1.341 56.529 58.100 -0.383 0.000 1.424 85 Y CB 0.146 38.432 38.460 -0.290 0.000 1.326 85 Y HN 0.471 nan 8.280 nan 0.000 0.567 86 L N 3.195 124.395 121.223 -0.038 0.000 2.380 86 L HA 0.215 4.555 4.340 0.000 0.000 0.273 86 L C 0.610 177.542 176.870 0.104 0.000 1.138 86 L CA -0.440 54.383 54.840 -0.028 0.000 0.832 86 L CB 0.783 42.817 42.059 -0.042 0.000 1.124 86 L HN 0.967 nan 8.230 nan 0.000 0.454 87 S N 0.690 116.420 115.700 0.049 0.000 2.614 87 S HA 0.073 4.543 4.470 0.000 0.000 0.265 87 S C 0.955 175.606 174.600 0.086 0.000 1.303 87 S CA -0.529 57.739 58.200 0.113 0.000 1.000 87 S CB 1.083 64.325 63.200 0.070 0.000 0.935 87 S HN 0.774 nan 8.310 nan 0.000 0.551 88 E N 0.787 121.043 120.200 0.094 0.000 2.267 88 E HA -0.072 4.278 4.350 0.000 0.000 0.197 88 E C 1.675 178.305 176.600 0.050 0.000 0.998 88 E CA 1.098 57.536 56.400 0.064 0.000 0.830 88 E CB -0.877 28.860 29.700 0.061 0.000 0.751 88 E HN 0.774 nan 8.360 nan 0.000 0.491 89 G N 1.511 110.342 108.800 0.050 0.000 2.395 89 G HA2 -0.205 3.755 3.960 0.000 0.000 0.214 89 G HA3 -0.205 3.755 3.960 0.000 0.000 0.214 89 G C 1.284 176.219 174.900 0.058 0.000 1.177 89 G CA 0.781 45.905 45.100 0.041 0.000 0.794 89 G HN 0.167 nan 8.290 nan 0.000 0.532 90 D N 0.512 120.949 120.400 0.063 0.000 2.264 90 D HA -0.047 4.593 4.640 0.000 0.000 0.208 90 D C 2.531 178.907 176.300 0.128 0.000 0.966 90 D CA 0.625 54.686 54.000 0.102 0.000 0.864 90 D CB -0.050 40.765 40.800 0.026 0.000 0.933 90 D HN 0.343 nan 8.370 nan 0.000 0.499 91 M N 0.516 120.161 119.600 0.075 0.000 2.123 91 M HA -0.051 4.429 4.480 0.000 0.000 0.263 91 M C 2.339 178.674 176.300 0.057 0.000 1.069 91 M CA 1.154 56.491 55.300 0.062 0.000 1.133 91 M CB -0.157 32.467 32.600 0.040 0.000 1.356 91 M HN -0.080 nan 8.290 nan 0.000 0.415 92 A N 0.029 122.872 122.820 0.039 0.000 2.167 92 A HA 0.228 4.548 4.320 0.000 0.000 0.214 92 A C 2.205 179.780 177.584 -0.015 0.000 1.151 92 A CA 1.301 53.346 52.037 0.013 0.000 0.735 92 A CB -0.585 18.419 19.000 0.007 0.000 0.802 92 A HN 0.478 nan 8.150 nan 0.000 0.467 93 A N -1.157 121.666 122.820 0.005 0.000 2.072 93 A HA 0.194 4.514 4.320 0.000 0.000 0.216 93 A C 0.441 177.779 177.584 -0.410 0.000 1.156 93 A CA 0.695 52.658 52.037 -0.122 0.000 0.701 93 A CB -0.178 18.834 19.000 0.020 0.000 0.816 93 A HN 0.550 nan 8.150 nan 0.000 0.458 94 H N -0.225 118.843 119.070 -0.003 0.000 2.808 94 H HA 0.299 4.855 4.556 0.000 0.000 0.268 94 H C -0.845 174.483 175.328 -0.001 0.000 1.306 94 H CA -0.698 55.348 56.048 -0.002 0.000 1.565 94 H CB 0.544 30.304 29.762 -0.004 0.000 1.632 94 H HN 0.183 nan 8.280 nan 0.000 0.525 95 K N 0.572 121.007 120.400 0.058 0.000 2.414 95 K HA 0.293 4.613 4.320 0.000 0.000 0.272 95 K C 1.069 177.700 176.600 0.052 0.000 0.993 95 K CA 0.923 57.236 56.287 0.042 0.000 0.964 95 K CB 0.563 33.072 32.500 0.016 0.000 0.925 95 K HN 0.902 nan 8.250 nan 0.000 0.487 96 G N 1.199 110.023 108.800 0.039 0.000 2.199 96 G HA2 -0.258 3.702 3.960 0.000 0.000 0.254 96 G HA3 -0.258 3.702 3.960 0.000 0.000 0.254 96 G C -0.297 174.625 174.900 0.038 0.000 0.982 96 G CA -0.152 44.969 45.100 0.035 0.000 0.632 96 G HN 0.424 nan 8.290 nan 0.000 0.529 97 L N 2.155 123.407 121.223 0.048 0.000 2.281 97 L HA 0.805 5.145 4.340 0.000 0.000 0.285 97 L C 0.592 177.472 176.870 0.016 0.000 1.074 97 L CA -0.248 54.612 54.840 0.033 0.000 0.817 97 L CB 0.762 42.844 42.059 0.039 0.000 1.168 97 L HN 0.401 nan 8.230 nan 0.000 0.434 98 M N 3.294 122.900 119.600 0.010 0.000 2.572 98 M HA 0.509 4.989 4.480 0.000 0.000 0.299 98 M C -1.168 175.128 176.300 -0.007 0.000 1.205 98 M CA -0.738 54.562 55.300 -0.000 0.000 0.876 98 M CB 2.042 34.649 32.600 0.012 0.000 1.728 98 M HN 0.596 nan 8.290 nan 0.000 0.458 99 N N 2.322 120.992 118.700 -0.050 0.000 2.501 99 N HA 0.544 5.284 4.740 0.000 0.000 0.245 99 N C -1.285 174.250 175.510 0.042 0.000 0.974 99 N CA -0.752 52.249 53.050 -0.082 0.000 0.941 99 N CB 1.462 39.715 38.487 -0.390 0.000 1.122 99 N HN 0.765 nan 8.380 nan 0.000 0.507 100 I N 0.069 120.743 120.570 0.174 0.000 2.331 100 I HA 0.581 4.751 4.170 0.000 0.000 0.292 100 I C 0.226 176.536 176.117 0.322 0.000 0.998 100 I CA -0.717 60.704 61.300 0.201 0.000 1.267 100 I CB 1.139 39.212 38.000 0.121 0.000 1.386 100 I HN 0.538 nan 8.210 nan 0.000 0.476 101 A N 6.556 129.509 122.820 0.220 0.000 2.425 101 A HA 0.523 4.843 4.320 0.000 0.000 0.249 101 A C 0.617 178.214 177.584 0.021 0.000 1.084 101 A CA -0.223 51.817 52.037 0.004 0.000 0.781 101 A CB 0.253 19.008 19.000 -0.408 0.000 1.019 101 A HN 0.991 nan 8.150 nan 0.000 0.490 102 L N 0.591 121.860 121.223 0.076 0.000 2.600 102 L HA 0.494 4.834 4.340 0.000 0.000 0.213 102 L C 0.995 177.978 176.870 0.187 0.000 1.045 102 L CA 0.895 55.832 54.840 0.162 0.000 0.863 102 L CB -0.120 42.161 42.059 0.370 0.000 1.189 102 L HN 0.813 nan 8.230 nan 0.000 0.484 103 A N -0.219 122.717 122.820 0.193 0.000 2.515 103 A HA 0.714 5.034 4.320 0.000 0.000 0.299 103 A C -1.657 175.995 177.584 0.113 0.000 1.179 103 A CA -0.454 51.704 52.037 0.203 0.000 0.656 103 A CB 1.090 20.296 19.000 0.344 0.000 1.306 103 A HN -0.003 nan 8.150 nan 0.000 0.459 104 I N 1.995 122.582 120.570 0.029 0.000 2.355 104 I HA 0.451 4.621 4.170 0.000 0.000 0.288 104 I C 0.451 176.340 176.117 -0.380 0.000 0.999 104 I CA -0.268 60.948 61.300 -0.140 0.000 1.163 104 I CB 1.714 39.660 38.000 -0.089 0.000 1.316 104 I HN 0.744 nan 8.210 nan 0.000 0.454 105 S N 5.114 120.465 115.700 -0.581 0.000 2.759 105 S HA 0.975 5.445 4.470 0.000 0.000 0.310 105 S C -0.410 173.976 174.600 -0.356 0.000 1.123 105 S CA -0.619 57.088 58.200 -0.822 0.000 0.959 105 S CB 2.508 64.922 63.200 -1.310 0.000 1.172 105 S HN 0.718 nan 8.310 nan 0.000 0.539 106 A N -0.290 122.398 122.820 -0.220 0.000 2.552 106 A HA 0.845 5.165 4.320 0.000 0.000 0.288 106 A C -1.475 176.113 177.584 0.007 0.000 1.193 106 A CA -0.767 51.223 52.037 -0.079 0.000 0.713 106 A CB 1.500 20.428 19.000 -0.121 0.000 1.305 106 A HN 0.909 nan 8.150 nan 0.000 0.424 107 Q N 0.046 119.902 119.800 0.094 0.000 2.309 107 Q HA 0.478 4.819 4.340 0.000 0.000 0.273 107 Q C -1.727 174.398 176.000 0.209 0.000 1.040 107 Q CA -0.700 55.181 55.803 0.130 0.000 0.834 107 Q CB 1.876 30.690 28.738 0.128 0.000 1.345 107 Q HN 0.879 nan 8.270 nan 0.000 0.414 108 Q N 1.433 121.325 119.800 0.155 0.000 2.416 108 Q HA 0.545 4.885 4.340 0.000 0.000 0.279 108 Q C -1.442 174.665 176.000 0.178 0.000 1.101 108 Q CA -0.737 55.182 55.803 0.193 0.000 0.830 108 Q CB 1.803 30.588 28.738 0.079 0.000 1.402 108 Q HN 0.390 nan 8.270 nan 0.000 0.445 109 V N 2.756 122.802 119.914 0.219 0.000 2.333 109 V HA 0.327 4.447 4.120 0.000 0.000 0.274 109 V C -0.682 175.572 176.094 0.266 0.000 1.028 109 V CA -0.637 61.806 62.300 0.238 0.000 0.851 109 V CB 0.660 32.675 31.823 0.320 0.000 1.000 109 V HN 0.684 nan 8.190 nan 0.000 0.456 110 N N 4.001 122.810 118.700 0.181 0.000 2.456 110 N HA 0.735 5.475 4.740 0.000 0.000 0.296 110 N C -0.952 174.696 175.510 0.230 0.000 1.102 110 N CA -0.480 52.637 53.050 0.112 0.000 0.924 110 N CB 1.494 39.970 38.487 -0.019 0.000 1.186 110 N HN 0.680 nan 8.380 nan 0.000 0.492 111 Y N -1.788 118.534 120.300 0.037 0.000 2.609 111 Y HA 0.595 5.145 4.550 0.000 0.000 0.342 111 Y C -1.041 174.796 175.900 -0.105 0.000 1.058 111 Y CA -1.409 56.699 58.100 0.013 0.000 1.055 111 Y CB 1.136 39.594 38.460 -0.003 0.000 1.292 111 Y HN 0.306 nan 8.280 nan 0.000 0.476 112 N N 1.966 120.652 118.700 -0.024 0.000 2.558 112 N HA 0.399 5.139 4.740 0.000 0.000 0.242 112 N C -1.940 173.466 175.510 -0.173 0.000 0.979 112 N CA -0.280 52.700 53.050 -0.116 0.000 0.931 112 N CB 0.444 38.898 38.487 -0.056 0.000 1.122 112 N HN 0.827 nan 8.380 nan 0.000 0.508 113 L N 5.077 126.187 121.223 -0.189 0.000 2.514 113 L HA 0.363 4.703 4.340 0.000 0.000 0.257 113 L C -2.212 174.584 176.870 -0.122 0.000 1.101 113 L CA -1.377 53.343 54.840 -0.201 0.000 0.911 113 L CB 2.097 43.987 42.059 -0.281 0.000 1.162 113 L HN 0.298 nan 8.230 nan 0.000 0.477 114 P HA 0.149 nan 4.420 nan 0.000 0.267 114 P C 0.774 178.044 177.300 -0.050 0.000 1.205 114 P CA 0.986 64.046 63.100 -0.066 0.000 0.765 114 P CB 1.733 33.401 31.700 -0.053 0.000 0.828 115 G N 2.254 111.032 108.800 -0.037 0.000 2.493 115 G HA2 -0.220 3.740 3.960 0.000 0.000 0.206 115 G HA3 -0.220 3.740 3.960 0.000 0.000 0.206 115 G C -0.110 174.782 174.900 -0.013 0.000 1.109 115 G CA -0.119 44.967 45.100 -0.023 0.000 0.689 115 G HN 0.536 nan 8.290 nan 0.000 0.516 116 V N 3.050 122.957 119.914 -0.011 0.000 2.403 116 V HA 0.378 4.498 4.120 0.000 0.000 0.265 116 V C 1.505 177.619 176.094 0.034 0.000 1.034 116 V CA 1.189 63.500 62.300 0.019 0.000 1.036 116 V CB 1.019 32.866 31.823 0.040 0.000 1.032 116 V HN 0.427 nan 8.190 nan 0.000 0.478 117 S N 3.072 118.787 115.700 0.025 0.000 2.425 117 S HA 0.007 4.477 4.470 0.000 0.000 0.225 117 S C 0.745 175.367 174.600 0.037 0.000 1.024 117 S CA 0.274 58.486 58.200 0.021 0.000 0.951 117 S CB 0.042 63.239 63.200 -0.005 0.000 0.796 117 S HN 0.856 nan 8.310 nan 0.000 0.498 118 E N 1.421 121.646 120.200 0.042 0.000 2.383 118 E HA 0.144 4.494 4.350 0.000 0.000 0.264 118 E C -0.369 176.355 176.600 0.207 0.000 1.050 118 E CA 0.202 56.624 56.400 0.036 0.000 0.896 118 E CB 0.075 29.793 29.700 0.030 0.000 0.982 118 E HN 0.459 nan 8.360 nan 0.000 0.424 119 H N 2.203 121.346 119.070 0.121 0.000 3.067 119 H HA 0.124 4.680 4.556 0.000 0.000 0.265 119 H C 0.000 175.452 175.328 0.207 0.000 1.234 119 H CA -0.723 55.440 56.048 0.192 0.000 1.452 119 H CB -0.044 29.804 29.762 0.145 0.000 1.527 119 H HN 0.193 nan 8.280 nan 0.000 0.486 120 L N 3.395 124.842 121.223 0.373 0.000 2.543 120 L HA -0.068 4.272 4.340 0.000 0.000 0.285 120 L C 0.564 177.558 176.870 0.205 0.000 1.236 120 L CA 0.716 55.663 54.840 0.180 0.000 0.871 120 L CB 0.170 42.204 42.059 -0.041 0.000 1.121 120 L HN 0.522 nan 8.230 nan 0.000 0.501 121 K N 4.317 124.801 120.400 0.140 0.000 2.183 121 K HA 0.724 5.044 4.320 0.000 0.000 0.274 121 K C -0.828 175.958 176.600 0.310 0.000 1.009 121 K CA -0.481 55.936 56.287 0.216 0.000 0.888 121 K CB 1.438 33.805 32.500 -0.222 0.000 1.078 121 K HN 0.389 nan 8.250 nan 0.000 0.459 122 L N 1.809 123.340 121.223 0.513 0.000 2.491 122 L HA 0.480 4.820 4.340 0.000 0.000 0.254 122 L C -0.980 176.097 176.870 0.344 0.000 1.048 122 L CA -1.203 53.866 54.840 0.382 0.000 0.855 122 L CB 2.238 44.452 42.059 0.258 0.000 1.466 122 L HN 0.745 nan 8.230 nan 0.000 0.409 123 N N -1.473 117.354 118.700 0.211 0.000 2.610 123 N HA 0.361 5.101 4.740 0.000 0.000 0.264 123 N C 0.390 175.879 175.510 -0.035 0.000 1.348 123 N CA -0.310 52.789 53.050 0.083 0.000 0.819 123 N CB 1.170 39.653 38.487 -0.005 0.000 1.521 123 N HN 0.538 nan 8.380 nan 0.000 0.497 124 G N 0.196 108.769 108.800 -0.378 0.000 2.503 124 G HA2 -0.389 3.571 3.960 0.000 0.000 0.221 124 G HA3 -0.389 3.571 3.960 0.000 0.000 0.221 124 G C 1.268 175.947 174.900 -0.367 0.000 1.131 124 G CA 1.538 46.206 45.100 -0.720 0.000 0.756 124 G HN 0.697 nan 8.290 nan 0.000 0.572 125 K N 0.199 120.458 120.400 -0.234 0.000 2.009 125 K HA -0.047 4.273 4.320 0.000 0.000 0.210 125 K C 2.559 179.126 176.600 -0.055 0.000 1.049 125 K CA 1.581 57.797 56.287 -0.118 0.000 0.929 125 K CB -0.700 31.761 32.500 -0.065 0.000 0.714 125 K HN 0.182 nan 8.250 nan 0.000 0.440 126 V N 0.898 120.800 119.914 -0.020 0.000 2.358 126 V HA -0.186 3.934 4.120 0.000 0.000 0.246 126 V C 2.319 178.424 176.094 0.019 0.000 1.047 126 V CA 1.658 63.963 62.300 0.007 0.000 1.035 126 V CB -0.421 31.423 31.823 0.035 0.000 0.658 126 V HN 0.268 nan 8.190 nan 0.000 0.452 127 L N 0.120 121.370 121.223 0.045 0.000 2.046 127 L HA -0.172 4.168 4.340 0.000 0.000 0.208 127 L C 2.771 179.742 176.870 0.167 0.000 1.077 127 L CA 1.570 56.510 54.840 0.166 0.000 0.747 127 L CB -0.839 41.360 42.059 0.234 0.000 0.896 127 L HN 0.361 nan 8.230 nan 0.000 0.432 128 A N 0.231 123.026 122.820 -0.041 0.000 1.859 128 A HA -0.280 4.040 4.320 0.000 0.000 0.217 128 A C 2.556 180.263 177.584 0.205 0.000 1.198 128 A CA 2.193 54.216 52.037 -0.023 0.000 0.629 128 A CB -1.032 17.938 19.000 -0.051 0.000 0.830 128 A HN 0.414 nan 8.150 nan 0.000 0.446 129 A N -0.771 122.121 122.820 0.120 0.000 1.892 129 A HA -0.239 4.081 4.320 0.000 0.000 0.218 129 A C 2.304 179.950 177.584 0.102 0.000 1.188 129 A CA 2.219 54.320 52.037 0.106 0.000 0.631 129 A CB -0.655 18.369 19.000 0.040 0.000 0.822 129 A HN 0.576 nan 8.150 nan 0.000 0.447 130 M N -2.307 117.329 119.600 0.060 0.000 2.073 130 M HA -0.212 4.268 4.480 0.000 0.000 0.258 130 M C 1.986 178.280 176.300 -0.010 0.000 1.070 130 M CA 1.853 57.125 55.300 -0.046 0.000 1.103 130 M CB -0.514 32.010 32.600 -0.126 0.000 1.321 130 M HN 0.541 nan 8.290 nan 0.000 0.405 131 Y N 0.006 120.415 120.300 0.181 0.000 2.583 131 Y HA -0.096 4.455 4.550 0.000 0.000 0.293 131 Y C 2.094 178.244 175.900 0.415 0.000 1.157 131 Y CA 0.847 59.150 58.100 0.338 0.000 1.315 131 Y CB -0.214 38.511 38.460 0.442 0.000 1.021 131 Y HN 0.344 nan 8.280 nan 0.000 0.536 132 Q N -1.432 118.613 119.800 0.408 0.000 2.384 132 Q HA 0.199 4.539 4.340 0.000 0.000 0.207 132 Q C 1.656 177.746 176.000 0.150 0.000 0.904 132 Q CA 0.583 56.560 55.803 0.290 0.000 0.933 132 Q CB 0.697 29.584 28.738 0.248 0.000 1.077 132 Q HN 0.516 nan 8.270 nan 0.000 0.522 133 G N 0.910 109.772 108.800 0.104 0.000 2.176 133 G HA2 -0.319 3.641 3.960 0.000 0.000 0.232 133 G HA3 -0.319 3.641 3.960 0.000 0.000 0.232 133 G C 0.978 175.891 174.900 0.021 0.000 0.986 133 G CA 0.686 45.813 45.100 0.045 0.000 0.643 133 G HN 0.427 nan 8.290 nan 0.000 0.522 134 T N -1.289 113.282 114.554 0.028 0.000 2.812 134 T HA 0.299 4.649 4.350 0.000 0.000 0.264 134 T C 1.067 175.757 174.700 -0.016 0.000 1.042 134 T CA 1.301 63.408 62.100 0.011 0.000 1.140 134 T CB 0.257 69.138 68.868 0.022 0.000 0.870 134 T HN 0.321 nan 8.240 nan 0.000 0.445 135 I N 2.119 122.665 120.570 -0.041 0.000 2.297 135 I HA 0.328 4.498 4.170 0.000 0.000 0.291 135 I C 0.850 176.898 176.117 -0.115 0.000 1.033 135 I CA -0.488 60.760 61.300 -0.086 0.000 1.253 135 I CB 1.568 39.489 38.000 -0.132 0.000 1.396 135 I HN 0.103 nan 8.210 nan 0.000 0.476 136 K N 3.084 123.433 120.400 -0.086 0.000 2.353 136 K HA 0.199 4.519 4.320 0.000 0.000 0.195 136 K C 0.169 176.723 176.600 -0.077 0.000 1.031 136 K CA 0.198 56.440 56.287 -0.076 0.000 1.079 136 K CB 0.336 32.816 32.500 -0.032 0.000 0.857 136 K HN 0.721 nan 8.250 nan 0.000 0.535 137 T N -3.998 110.500 114.554 -0.095 0.000 2.896 137 T HA 0.234 4.584 4.350 0.000 0.000 0.297 137 T C -0.293 174.355 174.700 -0.086 0.000 1.108 137 T CA -0.917 61.163 62.100 -0.034 0.000 1.004 137 T CB 0.875 69.762 68.868 0.032 0.000 1.159 137 T HN 0.154 nan 8.240 nan 0.000 0.499 138 W N 1.092 122.387 121.300 -0.009 0.000 2.825 138 W HA 0.115 4.775 4.660 0.000 0.000 0.243 138 W C 0.971 177.481 176.519 -0.015 0.000 1.293 138 W CA 0.488 57.822 57.345 -0.018 0.000 1.403 138 W CB 0.125 29.575 29.460 -0.016 0.000 1.134 138 W HN 0.827 nan 8.180 nan 0.000 0.666 139 D N -0.904 119.591 120.400 0.159 0.000 2.738 139 D HA 0.016 4.656 4.640 0.000 0.000 0.246 139 D C -0.595 175.733 176.300 0.046 0.000 1.270 139 D CA -0.321 53.739 54.000 0.100 0.000 0.833 139 D CB -0.779 40.072 40.800 0.086 0.000 1.040 139 D HN 0.019 nan 8.370 nan 0.000 0.487 140 D N 0.390 120.800 120.400 0.015 0.000 2.341 140 D HA 0.125 4.765 4.640 0.000 0.000 0.245 140 D C -1.419 174.881 176.300 0.001 0.000 1.106 140 D CA -1.782 52.213 54.000 -0.009 0.000 0.905 140 D CB 1.573 42.344 40.800 -0.049 0.000 1.202 140 D HN -0.178 nan 8.370 nan 0.000 0.426 141 P HA -0.163 nan 4.420 nan 0.000 0.219 141 P C 0.754 178.056 177.300 0.004 0.000 1.146 141 P CA 1.247 64.350 63.100 0.005 0.000 0.808 141 P CB 0.145 31.847 31.700 0.004 0.000 0.779 142 Q N -1.438 118.361 119.800 -0.002 0.000 2.172 142 Q HA -0.067 4.273 4.340 0.000 0.000 0.200 142 Q C 1.807 177.812 176.000 0.008 0.000 0.964 142 Q CA 1.007 56.812 55.803 0.003 0.000 0.855 142 Q CB -0.351 28.385 28.738 -0.003 0.000 0.918 142 Q HN 0.292 nan 8.270 nan 0.000 0.444 143 I N 0.384 120.955 120.570 0.001 0.000 2.400 143 I HA -0.119 4.051 4.170 0.000 0.000 0.248 143 I C 2.236 178.369 176.117 0.026 0.000 1.109 143 I CA 0.954 62.264 61.300 0.016 0.000 1.425 143 I CB -0.492 37.517 38.000 0.014 0.000 1.094 143 I HN 0.033 nan 8.210 nan 0.000 0.425 144 A N 0.430 123.265 122.820 0.024 0.000 1.972 144 A HA -0.096 4.224 4.320 0.000 0.000 0.219 144 A C 2.433 180.019 177.584 0.005 0.000 1.169 144 A CA 1.696 53.746 52.037 0.021 0.000 0.635 144 A CB -0.945 18.068 19.000 0.022 0.000 0.810 144 A HN 0.382 nan 8.150 nan 0.000 0.446 145 A N -0.842 121.979 122.820 0.002 0.000 2.119 145 A HA 0.191 4.511 4.320 0.000 0.000 0.217 145 A C 1.892 179.461 177.584 -0.025 0.000 1.153 145 A CA 1.082 53.115 52.037 -0.006 0.000 0.692 145 A CB -0.348 18.654 19.000 0.002 0.000 0.799 145 A HN 0.471 nan 8.150 nan 0.000 0.458 146 L N -0.861 120.342 121.223 -0.032 0.000 2.513 146 L HA 0.132 4.472 4.340 0.000 0.000 0.222 146 L C -0.201 176.596 176.870 -0.121 0.000 1.096 146 L CA 0.029 54.812 54.840 -0.095 0.000 0.857 146 L CB 0.052 42.074 42.059 -0.062 0.000 1.026 146 L HN 0.252 nan 8.230 nan 0.000 0.469 147 N N 0.192 118.859 118.700 -0.054 0.000 2.813 147 N HA 0.274 5.014 4.740 0.000 0.000 0.282 147 N C -2.612 172.885 175.510 -0.022 0.000 1.748 147 N CA -1.220 51.807 53.050 -0.039 0.000 0.860 147 N CB 0.536 39.023 38.487 0.000 0.000 1.204 147 N HN -0.105 nan 8.380 nan 0.000 0.490 148 P HA 0.085 nan 4.420 nan 0.000 0.264 148 P C 0.694 177.987 177.300 -0.012 0.000 1.193 148 P CA 0.604 63.692 63.100 -0.020 0.000 0.763 148 P CB 0.430 32.115 31.700 -0.026 0.000 0.810 149 G N 2.347 111.145 108.800 -0.004 0.000 2.342 149 G HA2 -0.145 3.815 3.960 0.000 0.000 0.267 149 G HA3 -0.145 3.815 3.960 0.000 0.000 0.267 149 G C 0.338 175.238 174.900 0.001 0.000 0.922 149 G CA 0.106 45.206 45.100 -0.001 0.000 1.342 149 G HN 0.424 nan 8.290 nan 0.000 0.430 150 V N 1.027 120.946 119.914 0.008 0.000 3.356 150 V HA 0.167 4.287 4.120 0.000 0.000 0.274 150 V C 0.815 176.921 176.094 0.019 0.000 1.631 150 V CA 0.155 62.464 62.300 0.014 0.000 1.025 150 V CB -0.109 31.726 31.823 0.021 0.000 0.840 150 V HN 0.853 nan 8.190 nan 0.000 0.419 151 N N 1.734 120.446 118.700 0.020 0.000 2.408 151 N HA -0.138 4.602 4.740 0.000 0.000 0.293 151 N C -0.908 174.622 175.510 0.033 0.000 1.433 151 N CA 0.618 53.681 53.050 0.023 0.000 0.637 151 N CB -0.594 37.902 38.487 0.016 0.000 0.941 151 N HN 0.409 nan 8.380 nan 0.000 0.499 152 L N 3.522 124.773 121.223 0.047 0.000 2.296 152 L HA 0.528 4.868 4.340 0.000 0.000 0.286 152 L C -1.359 175.557 176.870 0.077 0.000 1.023 152 L CA -1.592 53.291 54.840 0.073 0.000 0.812 152 L CB 1.522 43.646 42.059 0.109 0.000 1.223 152 L HN 0.269 nan 8.230 nan 0.000 0.421 153 P HA 0.046 nan 4.420 nan 0.000 0.271 153 P C 0.509 177.878 177.300 0.114 0.000 1.233 153 P CA -0.301 62.840 63.100 0.069 0.000 0.789 153 P CB 0.964 32.683 31.700 0.033 0.000 0.951 154 G N 0.392 109.245 108.800 0.089 0.000 3.088 154 G HA2 -0.008 3.952 3.960 0.000 0.000 0.212 154 G HA3 -0.008 3.952 3.960 0.000 0.000 0.212 154 G C 0.439 175.412 174.900 0.120 0.000 1.173 154 G CA -0.023 45.133 45.100 0.094 0.000 0.779 154 G HN 0.496 nan 8.290 nan 0.000 0.540 155 T N 1.580 116.223 114.554 0.149 0.000 2.934 155 T HA 0.324 4.674 4.350 0.000 0.000 0.321 155 T C 0.842 175.695 174.700 0.255 0.000 1.080 155 T CA 0.426 62.633 62.100 0.179 0.000 1.132 155 T CB 0.912 69.877 68.868 0.161 0.000 1.039 155 T HN 0.390 nan 8.240 nan 0.000 0.543 156 A N 2.933 125.862 122.820 0.181 0.000 2.371 156 A HA 0.507 4.827 4.320 0.000 0.000 0.257 156 A C 0.151 177.843 177.584 0.179 0.000 1.089 156 A CA -0.664 51.450 52.037 0.128 0.000 0.794 156 A CB 0.383 19.426 19.000 0.071 0.000 1.029 156 A HN 0.691 nan 8.150 nan 0.000 0.488 157 V N 2.647 122.568 119.914 0.013 0.000 2.461 157 V HA 0.282 4.402 4.120 0.000 0.000 0.275 157 V C -0.150 175.926 176.094 -0.031 0.000 1.047 157 V CA -0.175 62.080 62.300 -0.076 0.000 0.955 157 V CB 1.158 32.745 31.823 -0.394 0.000 0.988 157 V HN 0.548 nan 8.190 nan 0.000 0.471 158 V N 8.008 127.944 119.914 0.037 0.000 2.284 158 V HA 0.303 4.423 4.120 0.000 0.000 0.274 158 V C -2.172 173.873 176.094 -0.082 0.000 1.023 158 V CA -1.641 60.650 62.300 -0.014 0.000 0.808 158 V CB 1.597 33.435 31.823 0.025 0.000 1.035 158 V HN 0.755 nan 8.190 nan 0.000 0.445 159 P HA 0.252 nan 4.420 nan 0.000 0.277 159 P C -0.331 176.903 177.300 -0.110 0.000 1.354 159 P CA -0.009 62.831 63.100 -0.434 0.000 0.891 159 P CB 0.783 31.939 31.700 -0.906 0.000 1.058 160 L N 5.233 126.428 121.223 -0.047 0.000 2.418 160 L HA 0.431 4.771 4.340 0.000 0.000 0.265 160 L C 0.961 177.755 176.870 -0.126 0.000 1.143 160 L CA -0.381 54.377 54.840 -0.136 0.000 0.809 160 L CB 0.044 41.989 42.059 -0.190 0.000 1.124 160 L HN 0.575 nan 8.230 nan 0.000 0.456 161 H N -0.669 118.221 119.070 -0.301 0.000 3.038 161 H HA 0.466 5.022 4.556 0.000 0.000 0.362 161 H C -0.984 174.202 175.328 -0.237 0.000 1.167 161 H CA -1.153 54.634 56.048 -0.435 0.000 1.197 161 H CB 0.798 29.831 29.762 -1.215 0.000 1.840 161 H HN 0.350 nan 8.280 nan 0.000 0.540 162 R N 0.808 121.373 120.500 0.109 0.000 2.570 162 R HA 0.140 4.480 4.340 0.000 0.000 0.277 162 R C 0.707 177.163 176.300 0.260 0.000 1.039 162 R CA 0.804 56.980 56.100 0.127 0.000 1.065 162 R CB 0.526 30.941 30.300 0.192 0.000 0.964 162 R HN 0.933 nan 8.270 nan 0.000 0.428 163 S N 0.581 116.353 115.700 0.120 0.000 2.524 163 S HA -0.038 4.432 4.470 0.000 0.000 0.216 163 S C 0.353 175.032 174.600 0.132 0.000 0.987 163 S CA -0.059 58.228 58.200 0.145 0.000 0.909 163 S CB -0.025 63.207 63.200 0.053 0.000 0.781 163 S HN 0.706 nan 8.310 nan 0.000 0.521 164 D N 0.976 121.441 120.400 0.109 0.000 2.326 164 D HA 0.418 5.058 4.640 0.000 0.000 0.248 164 D C 0.304 176.670 176.300 0.109 0.000 1.001 164 D CA -0.644 53.408 54.000 0.085 0.000 0.961 164 D CB 0.949 41.776 40.800 0.045 0.000 1.183 164 D HN 0.117 nan 8.370 nan 0.000 0.502 165 G N -0.412 108.437 108.800 0.081 0.000 2.254 165 G HA2 0.347 4.307 3.960 0.000 0.000 0.253 165 G HA3 0.347 4.307 3.960 0.000 0.000 0.253 165 G C -0.150 174.802 174.900 0.087 0.000 1.246 165 G CA -0.025 45.123 45.100 0.080 0.000 0.946 165 G HN 0.425 nan 8.290 nan 0.000 0.474 166 S N 0.910 116.685 115.700 0.124 0.000 2.549 166 S HA 0.643 5.113 4.470 0.000 0.000 0.280 166 S C 1.214 175.906 174.600 0.153 0.000 1.109 166 S CA 0.097 58.379 58.200 0.137 0.000 0.905 166 S CB 1.735 65.046 63.200 0.185 0.000 1.081 166 S HN 0.819 nan 8.310 nan 0.000 0.477 167 G N 1.643 110.528 108.800 0.141 0.000 2.494 167 G HA2 -0.014 3.946 3.960 0.000 0.000 0.216 167 G HA3 -0.014 3.946 3.960 0.000 0.000 0.216 167 G C 0.850 175.871 174.900 0.203 0.000 1.140 167 G CA 0.372 45.577 45.100 0.174 0.000 0.801 167 G HN 0.766 nan 8.290 nan 0.000 0.536 168 D N 0.583 121.091 120.400 0.180 0.000 2.117 168 D HA -0.085 4.555 4.640 0.000 0.000 0.198 168 D C 2.575 178.936 176.300 0.101 0.000 0.982 168 D CA 1.286 55.391 54.000 0.175 0.000 0.828 168 D CB -0.041 40.912 40.800 0.256 0.000 0.967 168 D HN 0.174 nan 8.370 nan 0.000 0.464 169 T N 0.898 115.560 114.554 0.179 0.000 2.684 169 T HA -0.175 4.175 4.350 0.000 0.000 0.267 169 T C 1.683 176.451 174.700 0.114 0.000 1.036 169 T CA 0.706 62.877 62.100 0.119 0.000 1.148 169 T CB -0.438 68.623 68.868 0.322 0.000 0.863 169 T HN 0.100 nan 8.240 nan 0.000 0.436 170 F N 1.901 121.861 119.950 0.016 0.000 2.102 170 F HA -0.025 4.502 4.527 0.000 0.000 0.298 170 F C 1.944 177.700 175.800 -0.074 0.000 1.105 170 F CA 1.053 59.046 58.000 -0.012 0.000 1.239 170 F CB -0.666 38.311 39.000 -0.039 0.000 0.991 170 F HN 0.056 nan 8.300 nan 0.000 0.474 171 L N -1.237 119.920 121.223 -0.109 0.000 2.042 171 L HA -0.231 4.109 4.340 0.000 0.000 0.210 171 L C 2.452 179.200 176.870 -0.203 0.000 1.076 171 L CA 1.510 56.216 54.840 -0.224 0.000 0.749 171 L CB -0.946 41.080 42.059 -0.056 0.000 0.893 171 L HN 0.206 nan 8.230 nan 0.000 0.432 172 F N 1.275 121.026 119.950 -0.331 0.000 2.206 172 F HA -0.170 4.357 4.527 0.000 0.000 0.298 172 F C 2.719 178.282 175.800 -0.394 0.000 1.090 172 F CA 1.712 59.476 58.000 -0.393 0.000 1.323 172 F CB -0.418 38.122 39.000 -0.767 0.000 1.028 172 F HN 0.095 nan 8.300 nan 0.000 0.492 173 T N -2.304 112.012 114.554 -0.397 0.000 3.072 173 T HA -0.099 4.251 4.350 0.000 0.000 0.266 173 T C 1.685 176.192 174.700 -0.321 0.000 1.127 173 T CA 0.988 62.846 62.100 -0.403 0.000 1.107 173 T CB -0.307 68.544 68.868 -0.029 0.000 0.910 173 T HN 0.424 nan 8.240 nan 0.000 0.513 174 Q N -0.787 118.753 119.800 -0.433 0.000 2.163 174 Q HA 0.048 4.388 4.340 0.000 0.000 0.198 174 Q C 1.873 177.656 176.000 -0.361 0.000 0.954 174 Q CA 0.809 56.308 55.803 -0.506 0.000 0.851 174 Q CB -0.177 28.084 28.738 -0.795 0.000 0.928 174 Q HN 0.655 nan 8.270 nan 0.000 0.459 175 Y N 0.944 120.944 120.300 -0.500 0.000 2.242 175 Y HA -0.174 4.376 4.550 0.000 0.000 0.291 175 Y C 1.648 177.263 175.900 -0.474 0.000 1.137 175 Y CA 0.956 58.786 58.100 -0.449 0.000 1.181 175 Y CB -0.051 38.142 38.460 -0.445 0.000 0.989 175 Y HN 0.009 nan 8.280 nan 0.000 0.527 176 L N -0.785 119.929 121.223 -0.848 0.000 2.109 176 L HA -0.106 4.234 4.340 0.000 0.000 0.207 176 L C 2.534 179.092 176.870 -0.519 0.000 1.086 176 L CA 1.721 56.015 54.840 -0.910 0.000 0.760 176 L CB -0.924 40.339 42.059 -1.328 0.000 0.910 176 L HN 0.068 nan 8.230 nan 0.000 0.437 177 S N -0.954 114.555 115.700 -0.318 0.000 2.436 177 S HA -0.081 4.389 4.470 0.000 0.000 0.228 177 S C 1.855 176.418 174.600 -0.063 0.000 1.014 177 S CA 0.823 59.014 58.200 -0.015 0.000 0.950 177 S CB -0.022 63.311 63.200 0.221 0.000 0.784 177 S HN 0.386 nan 8.310 nan 0.000 0.504 178 K N 0.819 121.122 120.400 -0.162 0.000 2.243 178 K HA 0.114 4.434 4.320 0.000 0.000 0.201 178 K C 1.791 178.297 176.600 -0.158 0.000 1.051 178 K CA 0.612 56.822 56.287 -0.128 0.000 0.970 178 K CB 0.018 32.443 32.500 -0.125 0.000 0.755 178 K HN 0.346 nan 8.250 nan 0.000 0.465 179 Q N 0.218 119.851 119.800 -0.279 0.000 2.392 179 Q HA -0.023 4.317 4.340 0.000 0.000 0.203 179 Q C -0.218 175.667 176.000 -0.193 0.000 0.917 179 Q CA 0.548 56.189 55.803 -0.271 0.000 0.939 179 Q CB 0.570 29.030 28.738 -0.464 0.000 1.063 179 Q HN 0.086 nan 8.270 nan 0.000 0.516 180 D N -0.393 119.915 120.400 -0.155 0.000 2.849 180 D HA 0.179 4.819 4.640 0.000 0.000 0.314 180 D C -2.237 174.056 176.300 -0.013 0.000 1.210 180 D CA -1.956 52.001 54.000 -0.071 0.000 0.756 180 D CB 1.024 41.791 40.800 -0.056 0.000 1.222 180 D HN -0.176 nan 8.370 nan 0.000 0.521 181 P HA -0.145 nan 4.420 nan 0.000 0.213 181 P C 0.775 178.082 177.300 0.012 0.000 1.170 181 P CA 1.294 64.398 63.100 0.007 0.000 0.902 181 P CB 0.361 32.060 31.700 -0.002 0.000 0.789 182 E N -1.028 119.173 120.200 0.002 0.000 2.472 182 E HA 0.022 4.372 4.350 0.000 0.000 0.200 182 E C 1.585 178.185 176.600 -0.000 0.000 1.046 182 E CA 1.017 57.415 56.400 -0.002 0.000 0.871 182 E CB -0.835 28.862 29.700 -0.005 0.000 0.806 182 E HN 0.310 nan 8.360 nan 0.000 0.533 183 G N -0.600 108.211 108.800 0.019 0.000 2.694 183 G HA2 -0.100 3.860 3.960 0.000 0.000 0.212 183 G HA3 -0.100 3.860 3.960 0.000 0.000 0.212 183 G C 0.633 175.562 174.900 0.049 0.000 2.030 183 G CA -0.163 44.956 45.100 0.031 0.000 0.731 183 G HN 0.267 nan 8.290 nan 0.000 0.795 184 W N 2.511 123.765 121.300 -0.077 0.000 2.350 184 W HA -0.080 4.580 4.660 0.000 0.000 0.289 184 W C 2.153 178.615 176.519 -0.096 0.000 1.215 184 W CA 1.929 59.218 57.345 -0.094 0.000 1.236 184 W CB -0.654 28.732 29.460 -0.123 0.000 1.130 184 W HN 0.339 nan 8.180 nan 0.000 0.541 185 G N 0.903 109.812 108.800 0.181 0.000 2.476 185 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 185 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 185 G C 1.657 176.567 174.900 0.018 0.000 1.164 185 G CA 1.265 46.434 45.100 0.116 0.000 0.768 185 G HN 0.286 nan 8.290 nan 0.000 0.560 186 K N -0.655 119.728 120.400 -0.029 0.000 2.155 186 K HA 0.146 4.466 4.320 0.000 0.000 0.203 186 K C 0.565 177.077 176.600 -0.145 0.000 1.052 186 K CA 0.770 57.013 56.287 -0.075 0.000 0.948 186 K CB 0.083 32.545 32.500 -0.064 0.000 0.728 186 K HN 0.247 nan 8.250 nan 0.000 0.448 187 S N -0.629 114.939 115.700 -0.221 0.000 2.578 187 S HA 0.168 4.638 4.470 0.000 0.000 0.285 187 S C -2.884 171.294 174.600 -0.704 0.000 1.126 187 S CA -1.134 56.850 58.200 -0.359 0.000 0.878 187 S CB 1.635 64.670 63.200 -0.275 0.000 1.091 187 S HN -0.112 nan 8.310 nan 0.000 0.450 188 P HA 0.293 nan 4.420 nan 0.000 0.228 188 P C 1.087 178.149 177.300 -0.397 0.000 1.764 188 P CA 0.638 63.386 63.100 -0.588 0.000 0.929 188 P CB -0.476 30.871 31.700 -0.588 0.000 1.675 189 G N 1.798 110.416 108.800 -0.304 0.000 2.602 189 G HA2 -0.260 3.700 3.960 0.000 0.000 0.306 189 G HA3 -0.260 3.700 3.960 0.000 0.000 0.306 189 G C -0.347 174.597 174.900 0.072 0.000 1.301 189 G CA 0.618 45.626 45.100 -0.153 0.000 0.974 189 G HN 0.460 nan 8.290 nan 0.000 0.547 190 F N -1.736 118.254 119.950 0.067 0.000 2.629 190 F HA 0.901 5.428 4.527 0.000 0.000 0.316 190 F C 0.444 176.342 175.800 0.163 0.000 1.081 190 F CA -0.294 57.753 58.000 0.078 0.000 0.954 190 F CB 1.497 40.480 39.000 -0.028 0.000 1.337 190 F HN 1.825 nan 8.300 nan 0.000 0.474 191 G N -0.299 108.845 108.800 0.573 0.000 2.324 191 G HA2 0.378 4.338 3.960 0.000 0.000 0.293 191 G HA3 0.378 4.338 3.960 0.000 0.000 0.293 191 G C -0.121 174.971 174.900 0.321 0.000 1.297 191 G CA -0.184 45.186 45.100 0.451 0.000 0.853 191 G HN 1.226 nan 8.290 nan 0.000 0.535 192 T N -2.990 111.634 114.554 0.116 0.000 3.014 192 T HA 0.284 4.634 4.350 0.000 0.000 0.263 192 T C 0.894 175.670 174.700 0.126 0.000 1.078 192 T CA 1.741 63.900 62.100 0.098 0.000 1.135 192 T CB 0.141 69.002 68.868 -0.011 0.000 0.895 192 T HN 0.655 nan 8.240 nan 0.000 0.480 193 T N 1.783 116.392 114.554 0.092 0.000 2.881 193 T HA 0.658 5.008 4.350 0.000 0.000 0.291 193 T C -1.176 173.549 174.700 0.041 0.000 0.990 193 T CA -0.562 61.593 62.100 0.092 0.000 0.976 193 T CB 1.968 70.873 68.868 0.062 0.000 0.970 193 T HN 0.110 nan 8.240 nan 0.000 0.438 194 V N 2.440 122.362 119.914 0.013 0.000 2.876 194 V HA 0.412 4.532 4.120 0.000 0.000 0.312 194 V C -0.614 175.389 176.094 -0.151 0.000 1.085 194 V CA -1.173 61.045 62.300 -0.136 0.000 0.945 194 V CB 2.360 33.993 31.823 -0.317 0.000 1.017 194 V HN 0.784 nan 8.190 nan 0.000 0.428 195 D N 3.037 123.334 120.400 -0.172 0.000 2.455 195 D HA 0.213 4.853 4.640 0.000 0.000 0.234 195 D C -0.342 175.865 176.300 -0.154 0.000 1.224 195 D CA 0.259 54.191 54.000 -0.114 0.000 0.999 195 D CB 0.142 40.868 40.800 -0.123 0.000 1.072 195 D HN 0.258 nan 8.370 nan 0.000 0.514 196 F N 2.118 122.016 119.950 -0.087 0.000 2.538 196 F HA 0.130 4.657 4.527 0.000 0.000 0.371 196 F C -1.291 174.519 175.800 0.016 0.000 1.087 196 F CA -1.659 56.328 58.000 -0.021 0.000 1.250 196 F CB 0.049 38.910 39.000 -0.232 0.000 1.110 196 F HN 0.085 nan 8.300 nan 0.000 0.570 197 P HA -0.069 nan 4.420 nan 0.000 0.261 197 P C -0.256 177.159 177.300 0.192 0.000 1.165 197 P CA 0.284 63.470 63.100 0.144 0.000 0.759 197 P CB 0.526 32.333 31.700 0.179 0.000 0.772 198 A N 3.538 126.428 122.820 0.117 0.000 2.268 198 A HA 0.136 4.456 4.320 0.000 0.000 0.221 198 A C 0.900 178.545 177.584 0.100 0.000 1.287 198 A CA -0.117 51.988 52.037 0.113 0.000 0.902 198 A CB -1.315 17.729 19.000 0.073 0.000 0.877 198 A HN 0.506 nan 8.150 nan 0.000 0.487 199 V N -3.600 116.383 119.914 0.115 0.000 3.681 199 V HA 0.229 4.349 4.120 0.000 0.000 0.298 199 V C -2.417 173.720 176.094 0.071 0.000 1.097 199 V CA -1.920 60.431 62.300 0.085 0.000 1.125 199 V CB -0.694 31.184 31.823 0.091 0.000 1.140 199 V HN 0.257 nan 8.190 nan 0.000 0.476 200 P HA 0.309 nan 4.420 nan 0.000 0.264 200 P C 0.732 178.044 177.300 0.020 0.000 1.193 200 P CA 1.688 64.805 63.100 0.028 0.000 0.763 200 P CB 0.499 32.208 31.700 0.016 0.000 0.810 201 G N 3.009 111.820 108.800 0.017 0.000 2.198 201 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 201 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 201 G C 0.538 175.439 174.900 0.001 0.000 1.025 201 G CA 0.039 45.138 45.100 -0.000 0.000 0.769 201 G HN 0.787 nan 8.290 nan 0.000 0.507 202 A N 0.325 123.180 122.820 0.058 0.000 3.202 202 A HA 0.652 4.972 4.320 0.000 0.000 0.258 202 A C 1.092 178.728 177.584 0.086 0.000 1.572 202 A CA 0.293 52.418 52.037 0.147 0.000 1.241 202 A CB -0.512 18.643 19.000 0.258 0.000 1.127 202 A HN 1.527 nan 8.150 nan 0.000 0.648 203 L N -1.888 119.262 121.223 -0.121 0.000 2.475 203 L HA 0.878 5.218 4.340 0.000 0.000 0.253 203 L C 0.399 176.800 176.870 -0.783 0.000 1.198 203 L CA -0.545 54.131 54.840 -0.274 0.000 0.814 203 L CB 0.587 42.541 42.059 -0.175 0.000 1.134 203 L HN 0.216 nan 8.230 nan 0.000 0.478 204 G N 0.051 108.525 108.800 -0.542 0.000 2.420 204 G HA2 0.612 4.572 3.960 0.000 0.000 0.331 204 G HA3 0.612 4.572 3.960 0.000 0.000 0.331 204 G C -1.071 173.673 174.900 -0.261 0.000 1.168 204 G CA -0.458 44.327 45.100 -0.525 0.000 0.936 204 G HN 0.633 nan 8.290 nan 0.000 0.479 205 E N -0.062 120.010 120.200 -0.214 0.000 2.392 205 E HA 0.234 4.584 4.350 0.000 0.000 0.269 205 E C -1.036 175.508 176.600 -0.093 0.000 0.924 205 E CA -1.018 55.295 56.400 -0.146 0.000 0.784 205 E CB 2.502 32.096 29.700 -0.176 0.000 1.292 205 E HN 0.494 nan 8.360 nan 0.000 0.447 206 N N 0.163 118.818 118.700 -0.075 0.000 2.426 206 N HA 0.411 5.151 4.740 0.000 0.000 0.257 206 N C -0.009 175.456 175.510 -0.074 0.000 1.002 206 N CA 0.687 53.705 53.050 -0.054 0.000 0.942 206 N CB 0.774 39.237 38.487 -0.040 0.000 1.112 206 N HN 0.683 nan 8.380 nan 0.000 0.499 207 G N 3.079 111.833 108.800 -0.075 0.000 2.915 207 G HA2 -0.327 3.633 3.960 0.000 0.000 0.337 207 G HA3 -0.327 3.633 3.960 0.000 0.000 0.337 207 G C 0.616 175.388 174.900 -0.213 0.000 1.477 207 G CA -0.193 44.836 45.100 -0.119 0.000 0.916 207 G HN 0.660 nan 8.290 nan 0.000 0.550 208 N N 0.611 119.077 118.700 -0.389 0.000 2.104 208 N HA -0.156 4.584 4.740 0.000 0.000 0.190 208 N C 2.582 177.810 175.510 -0.469 0.000 1.024 208 N CA 2.172 54.825 53.050 -0.662 0.000 0.853 208 N CB -0.634 36.890 38.487 -1.605 0.000 1.008 208 N HN 0.964 nan 8.380 nan 0.000 0.424 209 G N 0.316 108.952 108.800 -0.274 0.000 2.450 209 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 209 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 209 G C 1.563 176.450 174.900 -0.023 0.000 1.130 209 G CA 1.174 46.303 45.100 0.049 0.000 0.760 209 G HN 0.435 nan 8.290 nan 0.000 0.557 210 G N 0.261 109.012 108.800 -0.082 0.000 2.403 210 G HA2 -0.091 3.869 3.960 0.000 0.000 0.216 210 G HA3 -0.091 3.869 3.960 0.000 0.000 0.216 210 G C 1.806 176.640 174.900 -0.110 0.000 1.154 210 G CA 0.863 45.913 45.100 -0.082 0.000 0.784 210 G HN 0.281 nan 8.290 nan 0.000 0.538 211 M N 0.597 120.102 119.600 -0.158 0.000 2.156 211 M HA 0.021 4.501 4.480 0.000 0.000 0.264 211 M C 2.777 179.005 176.300 -0.121 0.000 1.067 211 M CA 0.668 55.857 55.300 -0.186 0.000 1.131 211 M CB -1.070 31.363 32.600 -0.278 0.000 1.368 211 M HN 0.102 nan 8.290 nan 0.000 0.416 212 V N 0.335 120.202 119.914 -0.079 0.000 2.252 212 V HA -0.285 3.835 4.120 0.000 0.000 0.249 212 V C 2.447 178.527 176.094 -0.024 0.000 1.056 212 V CA 2.370 64.659 62.300 -0.018 0.000 1.022 212 V CB -1.433 30.433 31.823 0.071 0.000 0.641 212 V HN 0.465 nan 8.190 nan 0.000 0.445 213 T N 0.132 114.673 114.554 -0.022 0.000 2.770 213 T HA -0.041 4.309 4.350 0.000 0.000 0.263 213 T C 1.941 176.617 174.700 -0.039 0.000 1.039 213 T CA 1.398 63.484 62.100 -0.023 0.000 1.142 213 T CB -0.687 68.171 68.868 -0.016 0.000 0.868 213 T HN 0.617 nan 8.240 nan 0.000 0.435 214 G N 0.186 108.951 108.800 -0.058 0.000 2.446 214 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 214 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 214 G C 1.992 176.857 174.900 -0.058 0.000 1.168 214 G CA 1.079 46.139 45.100 -0.067 0.000 0.771 214 G HN 0.567 nan 8.290 nan 0.000 0.551 215 C N 0.818 120.081 119.300 -0.062 0.000 2.425 215 C HA 0.284 4.744 4.460 0.000 0.000 0.277 215 C C 3.386 178.355 174.990 -0.034 0.000 1.280 215 C CA 1.444 60.437 59.018 -0.042 0.000 1.744 215 C CB -0.951 26.761 27.740 -0.046 0.000 1.989 215 C HN 0.513 nan 8.230 nan 0.000 0.491 216 A N -0.471 122.325 122.820 -0.039 0.000 2.119 216 A HA -0.022 4.298 4.320 0.000 0.000 0.216 216 A C 1.883 179.448 177.584 -0.031 0.000 1.152 216 A CA 1.514 53.528 52.037 -0.039 0.000 0.708 216 A CB -0.561 18.418 19.000 -0.036 0.000 0.805 216 A HN 0.715 nan 8.150 nan 0.000 0.460 217 E N -0.084 120.099 120.200 -0.029 0.000 2.049 217 E HA -0.115 4.235 4.350 0.000 0.000 0.198 217 E C 0.676 177.264 176.600 -0.019 0.000 1.007 217 E CA 1.785 58.170 56.400 -0.024 0.000 0.809 217 E CB -0.096 29.588 29.700 -0.027 0.000 0.749 217 E HN 0.339 nan 8.360 nan 0.000 0.450 218 T N -0.309 114.236 114.554 -0.015 0.000 2.912 218 T HA 0.451 4.801 4.350 0.000 0.000 0.299 218 T C -2.898 171.801 174.700 -0.002 0.000 1.052 218 T CA -2.302 59.793 62.100 -0.007 0.000 0.996 218 T CB 1.399 70.266 68.868 -0.000 0.000 1.070 218 T HN -0.180 nan 8.240 nan 0.000 0.465 219 P HA 0.352 nan 4.420 nan 0.000 0.267 219 P C 0.758 178.073 177.300 0.025 0.000 1.205 219 P CA 0.934 64.023 63.100 -0.017 0.000 0.765 219 P CB 0.586 32.269 31.700 -0.028 0.000 0.828 220 G N 1.288 110.106 108.800 0.030 0.000 2.231 220 G HA2 -0.213 3.747 3.960 0.000 0.000 0.206 220 G HA3 -0.213 3.747 3.960 0.000 0.000 0.206 220 G C 0.295 175.430 174.900 0.392 0.000 0.996 220 G CA -0.377 44.865 45.100 0.236 0.000 0.645 220 G HN 0.628 nan 8.290 nan 0.000 0.498 221 C N 0.940 120.358 119.300 0.198 0.000 2.689 221 C HA 0.579 5.039 4.460 0.000 0.000 0.409 221 C C 0.997 176.156 174.990 0.282 0.000 1.293 221 C CA -0.011 59.107 59.018 0.166 0.000 2.136 221 C CB 0.863 28.638 27.740 0.059 0.000 2.719 221 C HN 0.495 nan 8.230 nan 0.000 0.644 222 V N 1.758 121.794 119.914 0.203 0.000 2.735 222 V HA 0.903 5.023 4.120 0.000 0.000 0.310 222 V C 0.015 176.191 176.094 0.136 0.000 1.061 222 V CA -0.293 62.168 62.300 0.268 0.000 0.913 222 V CB 1.553 33.483 31.823 0.179 0.000 1.005 222 V HN 1.208 nan 8.190 nan 0.000 0.428 223 A N 3.203 126.093 122.820 0.117 0.000 2.594 223 A HA 0.819 5.139 4.320 0.000 0.000 0.296 223 A C -1.641 175.863 177.584 -0.134 0.000 1.061 223 A CA -0.673 51.298 52.037 -0.110 0.000 0.689 223 A CB 1.527 20.414 19.000 -0.187 0.000 1.280 223 A HN 1.253 nan 8.150 nan 0.000 0.406 224 Y N 0.215 120.375 120.300 -0.233 0.000 2.335 224 Y HA 0.827 5.377 4.550 0.000 0.000 0.339 224 Y C -0.735 175.081 175.900 -0.141 0.000 0.987 224 Y CA -1.447 56.491 58.100 -0.270 0.000 1.140 224 Y CB 0.428 38.510 38.460 -0.630 0.000 1.173 224 Y HN 0.360 nan 8.280 nan 0.000 0.486 225 I N 2.602 123.192 120.570 0.033 0.000 2.730 225 I HA 0.611 4.781 4.170 0.000 0.000 0.298 225 I C 0.648 176.806 176.117 0.069 0.000 1.089 225 I CA -0.978 60.316 61.300 -0.010 0.000 1.041 225 I CB 2.239 40.218 38.000 -0.034 0.000 1.235 225 I HN 0.936 nan 8.210 nan 0.000 0.423 226 G N 3.439 112.270 108.800 0.053 0.000 2.491 226 G HA2 0.222 4.182 3.960 0.000 0.000 0.242 226 G HA3 0.222 4.182 3.960 0.000 0.000 0.242 226 G C 0.884 175.926 174.900 0.237 0.000 1.266 226 G CA -0.189 45.006 45.100 0.158 0.000 0.844 226 G HN 0.827 nan 8.290 nan 0.000 0.571 227 I N 1.529 122.225 120.570 0.209 0.000 2.756 227 I HA -0.173 3.997 4.170 0.000 0.000 0.262 227 I C 2.583 178.859 176.117 0.264 0.000 1.225 227 I CA 1.399 62.799 61.300 0.167 0.000 1.472 227 I CB 0.149 38.209 38.000 0.099 0.000 1.094 227 I HN 0.562 nan 8.210 nan 0.000 0.454 228 S N -0.447 115.500 115.700 0.412 0.000 2.603 228 S HA -0.031 4.439 4.470 0.000 0.000 0.229 228 S C 1.079 175.763 174.600 0.139 0.000 0.972 228 S CA 0.424 58.800 58.200 0.294 0.000 0.935 228 S CB -0.447 62.928 63.200 0.292 0.000 0.769 228 S HN 0.428 nan 8.310 nan 0.000 0.536 229 F N 0.297 120.298 119.950 0.085 0.000 2.683 229 F HA 0.480 5.007 4.527 0.000 0.000 0.306 229 F C 1.219 177.021 175.800 0.004 0.000 1.102 229 F CA -0.998 57.029 58.000 0.044 0.000 1.244 229 F CB 0.157 39.180 39.000 0.039 0.000 1.029 229 F HN 0.162 nan 8.300 nan 0.000 0.545 230 L N 0.457 121.742 121.223 0.103 0.000 1.970 230 L HA -0.208 4.132 4.340 0.000 0.000 0.212 230 L C 1.873 178.726 176.870 -0.029 0.000 1.071 230 L CA 2.141 56.969 54.840 -0.020 0.000 0.751 230 L CB -0.644 41.303 42.059 -0.187 0.000 0.889 230 L HN -0.023 nan 8.230 nan 0.000 0.432 231 D N -0.691 119.698 120.400 -0.019 0.000 2.127 231 D HA -0.257 4.383 4.640 0.000 0.000 0.190 231 D C 2.212 178.503 176.300 -0.016 0.000 1.000 231 D CA 1.709 55.703 54.000 -0.010 0.000 0.839 231 D CB -0.308 40.500 40.800 0.013 0.000 0.955 231 D HN 0.411 nan 8.370 nan 0.000 0.446 232 Q N -0.056 119.735 119.800 -0.015 0.000 2.291 232 Q HA 0.029 4.369 4.340 0.000 0.000 0.206 232 Q C 1.925 177.936 176.000 0.020 0.000 0.976 232 Q CA 1.393 57.197 55.803 0.001 0.000 0.875 232 Q CB -0.238 28.505 28.738 0.009 0.000 0.927 232 Q HN 0.327 nan 8.270 nan 0.000 0.450 233 A N -0.576 122.259 122.820 0.025 0.000 1.898 233 A HA -0.066 4.254 4.320 0.000 0.000 0.214 233 A C 2.189 179.747 177.584 -0.044 0.000 1.183 233 A CA 1.256 53.291 52.037 -0.002 0.000 0.622 233 A CB -0.340 18.661 19.000 0.001 0.000 0.824 233 A HN 0.275 nan 8.150 nan 0.000 0.444 234 S N 0.073 115.744 115.700 -0.049 0.000 2.355 234 S HA -0.184 4.286 4.470 0.000 0.000 0.222 234 S C 2.062 176.634 174.600 -0.046 0.000 1.031 234 S CA 1.471 59.635 58.200 -0.061 0.000 0.993 234 S CB -0.365 62.801 63.200 -0.057 0.000 0.859 234 S HN 0.666 nan 8.310 nan 0.000 0.453 235 Q N 0.189 119.969 119.800 -0.032 0.000 2.291 235 Q HA 0.004 4.344 4.340 0.000 0.000 0.206 235 Q C 1.912 177.895 176.000 -0.029 0.000 0.976 235 Q CA 0.781 56.568 55.803 -0.026 0.000 0.875 235 Q CB -0.108 28.618 28.738 -0.020 0.000 0.927 235 Q HN 0.136 nan 8.270 nan 0.000 0.450 236 R N -0.321 120.160 120.500 -0.031 0.000 2.313 236 R HA 0.006 4.346 4.340 0.000 0.000 0.199 236 R C 0.887 177.158 176.300 -0.048 0.000 0.958 236 R CA 0.862 56.943 56.100 -0.032 0.000 1.047 236 R CB -0.267 30.018 30.300 -0.025 0.000 0.955 236 R HN 0.378 nan 8.270 nan 0.000 0.481 237 G N -0.499 108.266 108.800 -0.058 0.000 2.176 237 G HA2 -0.267 3.693 3.960 0.000 0.000 0.253 237 G HA3 -0.267 3.693 3.960 0.000 0.000 0.253 237 G C -0.050 174.781 174.900 -0.114 0.000 0.979 237 G CA 0.151 45.207 45.100 -0.073 0.000 0.641 237 G HN 0.249 nan 8.290 nan 0.000 0.530 238 L N 1.396 122.543 121.223 -0.127 0.000 2.455 238 L HA 0.488 4.828 4.340 0.000 0.000 0.272 238 L C 1.491 178.188 176.870 -0.288 0.000 1.174 238 L CA 0.227 54.949 54.840 -0.196 0.000 0.869 238 L CB 0.660 42.629 42.059 -0.150 0.000 1.130 238 L HN 0.235 nan 8.230 nan 0.000 0.474 239 G N 2.456 110.950 108.800 -0.510 0.000 2.476 239 G HA2 0.300 4.260 3.960 0.000 0.000 0.269 239 G HA3 0.300 4.260 3.960 0.000 0.000 0.269 239 G C -0.796 173.663 174.900 -0.735 0.000 1.195 239 G CA -0.330 44.375 45.100 -0.657 0.000 0.843 239 G HN 0.680 nan 8.290 nan 0.000 0.545 240 E N -0.156 119.784 120.200 -0.433 0.000 2.227 240 E HA 0.610 4.960 4.350 0.000 0.000 0.268 240 E C -0.183 176.485 176.600 0.112 0.000 0.907 240 E CA -0.861 55.418 56.400 -0.202 0.000 0.786 240 E CB 1.793 31.321 29.700 -0.286 0.000 1.191 240 E HN 0.612 nan 8.360 nan 0.000 0.411 241 A N 2.998 126.016 122.820 0.330 0.000 2.281 241 A HA 0.433 4.753 4.320 0.000 0.000 0.329 241 A C -0.867 176.892 177.584 0.291 0.000 1.122 241 A CA -0.600 51.682 52.037 0.408 0.000 0.850 241 A CB 1.104 20.360 19.000 0.427 0.000 1.207 241 A HN 0.669 nan 8.150 nan 0.000 0.495 242 Q N 0.707 120.706 119.800 0.331 0.000 2.325 242 Q HA 0.529 4.869 4.340 0.000 0.000 0.262 242 Q C -1.298 174.919 176.000 0.360 0.000 0.968 242 Q CA -0.165 55.844 55.803 0.343 0.000 0.877 242 Q CB 1.731 30.693 28.738 0.374 0.000 1.253 242 Q HN 0.602 nan 8.270 nan 0.000 0.448 243 L N 1.334 122.662 121.223 0.175 0.000 2.325 243 L HA 0.571 4.911 4.340 0.000 0.000 0.279 243 L C 0.696 177.320 176.870 -0.410 0.000 1.054 243 L CA -0.865 53.933 54.840 -0.071 0.000 0.804 243 L CB 1.137 43.034 42.059 -0.269 0.000 1.200 243 L HN 0.669 nan 8.230 nan 0.000 0.436 244 G N 1.354 109.641 108.800 -0.854 0.000 2.353 244 G HA2 0.348 4.308 3.960 0.000 0.000 0.284 244 G HA3 0.348 4.308 3.960 0.000 0.000 0.284 244 G C -0.343 174.272 174.900 -0.475 0.000 1.172 244 G CA -0.481 43.877 45.100 -1.237 0.000 0.854 244 G HN 0.766 nan 8.290 nan 0.000 0.485 245 N N -0.494 118.009 118.700 -0.329 0.000 2.478 245 N HA 0.283 5.023 4.740 0.000 0.000 0.275 245 N C 0.962 176.412 175.510 -0.101 0.000 1.221 245 N CA -0.326 52.628 53.050 -0.160 0.000 0.979 245 N CB 1.037 39.451 38.487 -0.121 0.000 1.202 245 N HN 0.286 nan 8.380 nan 0.000 0.564 246 S N -2.015 113.655 115.700 -0.051 0.000 2.881 246 S HA 0.051 4.521 4.470 0.000 0.000 0.228 246 S C 0.168 174.757 174.600 -0.018 0.000 0.965 246 S CA -0.230 57.951 58.200 -0.032 0.000 0.998 246 S CB -0.972 62.215 63.200 -0.021 0.000 0.795 246 S HN 0.491 nan 8.310 nan 0.000 0.518 247 S N 0.081 115.771 115.700 -0.016 0.000 2.559 247 S HA 0.522 4.992 4.470 0.000 0.000 0.226 247 S C 1.213 175.830 174.600 0.028 0.000 1.030 247 S CA 0.007 58.210 58.200 0.006 0.000 0.956 247 S CB 0.709 63.914 63.200 0.009 0.000 0.900 247 S HN 1.020 nan 8.310 nan 0.000 0.510 248 G N 2.110 110.927 108.800 0.029 0.000 2.131 248 G HA2 -0.186 3.774 3.960 0.000 0.000 0.201 248 G HA3 -0.186 3.774 3.960 0.000 0.000 0.201 248 G C -0.570 174.439 174.900 0.182 0.000 1.000 248 G CA -0.485 44.676 45.100 0.102 0.000 0.680 248 G HN 0.496 nan 8.290 nan 0.000 0.514 249 N N -0.710 118.057 118.700 0.112 0.000 2.272 249 N HA 0.757 5.497 4.740 0.000 0.000 0.305 249 N C -1.060 174.538 175.510 0.147 0.000 1.103 249 N CA -0.678 52.493 53.050 0.202 0.000 0.791 249 N CB 1.168 39.723 38.487 0.113 0.000 1.356 249 N HN 0.017 nan 8.380 nan 0.000 0.486 250 F N 1.820 121.804 119.950 0.057 0.000 2.311 250 F HA 0.379 4.906 4.527 0.000 0.000 0.371 250 F C -0.613 175.246 175.800 0.099 0.000 1.083 250 F CA -0.724 57.320 58.000 0.073 0.000 1.113 250 F CB 0.445 39.494 39.000 0.082 0.000 1.349 250 F HN 0.116 nan 8.300 nan 0.000 0.470 251 L N 3.368 124.710 121.223 0.198 0.000 2.375 251 L HA 0.472 4.812 4.340 0.000 0.000 0.268 251 L C -0.327 176.723 176.870 0.299 0.000 1.058 251 L CA -1.032 53.944 54.840 0.228 0.000 0.803 251 L CB 1.474 43.660 42.059 0.212 0.000 1.212 251 L HN 0.333 nan 8.230 nan 0.000 0.451 252 L N 4.341 125.694 121.223 0.216 0.000 2.295 252 L HA 0.484 4.824 4.340 0.000 0.000 0.285 252 L C -2.008 174.818 176.870 -0.073 0.000 1.035 252 L CA -1.760 53.157 54.840 0.127 0.000 0.806 252 L CB 1.420 43.538 42.059 0.100 0.000 1.214 252 L HN 0.315 nan 8.230 nan 0.000 0.426 253 P HA 0.080 nan 4.420 nan 0.000 0.262 253 P C -1.486 175.589 177.300 -0.374 0.000 1.455 253 P CA -0.045 62.542 63.100 -0.855 0.000 1.217 253 P CB -0.268 30.726 31.700 -1.178 0.000 1.625 254 D N 1.348 121.622 120.400 -0.211 0.000 2.525 254 D HA 0.469 5.109 4.640 0.000 0.000 0.249 254 D C 1.363 177.635 176.300 -0.047 0.000 1.072 254 D CA -1.096 52.849 54.000 -0.091 0.000 1.067 254 D CB 0.296 41.077 40.800 -0.032 0.000 1.282 254 D HN -0.006 nan 8.370 nan 0.000 0.587 255 A N -0.585 122.241 122.820 0.009 0.000 1.940 255 A HA -0.244 4.076 4.320 0.000 0.000 0.219 255 A C 1.926 179.523 177.584 0.020 0.000 1.176 255 A CA 1.646 53.699 52.037 0.027 0.000 0.631 255 A CB -0.942 18.085 19.000 0.045 0.000 0.814 255 A HN 0.635 nan 8.150 nan 0.000 0.446 256 Q N -0.113 119.699 119.800 0.019 0.000 2.172 256 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 256 Q C 2.349 178.369 176.000 0.032 0.000 0.964 256 Q CA 1.640 57.459 55.803 0.027 0.000 0.855 256 Q CB -0.224 28.532 28.738 0.030 0.000 0.918 256 Q HN 0.842 nan 8.270 nan 0.000 0.444 257 S N 0.286 116.002 115.700 0.027 0.000 2.446 257 S HA -0.077 4.393 4.470 0.000 0.000 0.225 257 S C 1.897 176.534 174.600 0.062 0.000 1.016 257 S CA 0.412 58.647 58.200 0.057 0.000 0.943 257 S CB -0.125 63.123 63.200 0.081 0.000 0.786 257 S HN 0.310 nan 8.310 nan 0.000 0.508 258 I N 2.351 122.930 120.570 0.016 0.000 2.193 258 I HA -0.068 4.102 4.170 0.000 0.000 0.240 258 I C 2.397 178.530 176.117 0.026 0.000 1.084 258 I CA 1.487 62.794 61.300 0.011 0.000 1.365 258 I CB -0.836 37.148 38.000 -0.027 0.000 1.064 258 I HN 0.253 nan 8.210 nan 0.000 0.410 259 Q N 0.832 120.649 119.800 0.029 0.000 2.248 259 Q HA -0.202 4.138 4.340 0.000 0.000 0.208 259 Q C 2.254 178.282 176.000 0.047 0.000 0.984 259 Q CA 1.708 57.533 55.803 0.037 0.000 0.875 259 Q CB -0.520 28.240 28.738 0.036 0.000 0.910 259 Q HN 0.715 nan 8.270 nan 0.000 0.433 260 A N 1.500 124.351 122.820 0.050 0.000 1.828 260 A HA -0.137 4.183 4.320 0.000 0.000 0.215 260 A C 2.387 180.017 177.584 0.075 0.000 1.203 260 A CA 1.666 53.737 52.037 0.057 0.000 0.614 260 A CB -1.160 17.875 19.000 0.059 0.000 0.844 260 A HN 0.402 nan 8.150 nan 0.000 0.445 261 A N -0.374 122.500 122.820 0.090 0.000 1.986 261 A HA 0.076 4.396 4.320 0.000 0.000 0.220 261 A C 2.463 180.168 177.584 0.202 0.000 1.171 261 A CA 2.406 54.522 52.037 0.133 0.000 0.640 261 A CB -1.022 18.032 19.000 0.090 0.000 0.811 261 A HN 1.162 nan 8.150 nan 0.000 0.451 262 A N -0.140 122.748 122.820 0.114 0.000 1.902 262 A HA 0.167 4.487 4.320 0.000 0.000 0.217 262 A C 2.512 180.199 177.584 0.171 0.000 1.181 262 A CA 2.004 54.114 52.037 0.120 0.000 0.623 262 A CB -1.123 17.903 19.000 0.044 0.000 0.818 262 A HN 1.224 nan 8.150 nan 0.000 0.443 263 A N -0.516 122.367 122.820 0.104 0.000 2.009 263 A HA -0.038 4.282 4.320 0.000 0.000 0.222 263 A C 2.215 179.814 177.584 0.025 0.000 1.175 263 A CA 2.028 54.102 52.037 0.062 0.000 0.651 263 A CB -1.269 17.753 19.000 0.036 0.000 0.815 263 A HN 0.889 nan 8.150 nan 0.000 0.459 264 G N -3.124 105.682 108.800 0.010 0.000 2.920 264 G HA2 0.249 4.209 3.960 0.000 0.000 0.208 264 G HA3 0.249 4.209 3.960 0.000 0.000 0.208 264 G C 0.526 175.081 174.900 -0.576 0.000 1.159 264 G CA 0.548 45.486 45.100 -0.271 0.000 0.784 264 G HN 0.458 nan 8.290 nan 0.000 0.535 265 F N -0.797 119.154 119.950 0.002 0.000 2.859 265 F HA 0.442 4.969 4.527 0.000 0.000 0.324 265 F C 1.716 177.560 175.800 0.074 0.000 1.158 265 F CA -0.431 57.584 58.000 0.024 0.000 1.147 265 F CB 0.460 39.456 39.000 -0.006 0.000 1.137 265 F HN 0.090 nan 8.300 nan 0.000 0.516 266 A N -0.837 122.093 122.820 0.183 0.000 2.132 266 A HA 0.157 4.477 4.320 0.000 0.000 0.213 266 A C 1.575 179.223 177.584 0.107 0.000 1.154 266 A CA 0.977 53.110 52.037 0.160 0.000 0.753 266 A CB -0.191 18.878 19.000 0.115 0.000 0.826 266 A HN 0.135 nan 8.150 nan 0.000 0.469 267 S N -0.919 114.823 115.700 0.069 0.000 2.754 267 S HA 0.255 4.725 4.470 0.000 0.000 0.247 267 S C 0.352 174.973 174.600 0.034 0.000 1.031 267 S CA -0.285 57.940 58.200 0.041 0.000 1.014 267 S CB 0.200 63.408 63.200 0.014 0.000 0.918 267 S HN 0.550 nan 8.310 nan 0.000 0.519 268 K N 1.345 121.784 120.400 0.064 0.000 2.609 268 K HA 0.102 4.422 4.320 0.000 0.000 0.195 268 K C -0.568 176.097 176.600 0.108 0.000 1.144 268 K CA -0.072 56.250 56.287 0.058 0.000 1.084 268 K CB 1.037 33.545 32.500 0.013 0.000 0.877 268 K HN 0.201 nan 8.250 nan 0.000 0.540 269 T N 1.788 116.420 114.554 0.130 0.000 2.799 269 T HA 0.227 4.577 4.350 0.000 0.000 0.296 269 T C -2.228 172.517 174.700 0.074 0.000 0.947 269 T CA -1.367 60.817 62.100 0.139 0.000 1.141 269 T CB 0.522 69.472 68.868 0.138 0.000 0.891 269 T HN -0.134 nan 8.240 nan 0.000 0.533 270 P HA 0.284 nan 4.420 nan 0.000 0.271 270 P C 0.871 178.181 177.300 0.016 0.000 1.244 270 P CA -0.529 62.587 63.100 0.026 0.000 0.793 270 P CB 0.291 31.994 31.700 0.005 0.000 0.984 271 A N 1.551 124.376 122.820 0.009 0.000 1.969 271 A HA -0.173 4.147 4.320 0.000 0.000 0.218 271 A C 1.535 179.120 177.584 0.001 0.000 1.169 271 A CA 1.776 53.816 52.037 0.005 0.000 0.635 271 A CB -1.354 17.649 19.000 0.005 0.000 0.810 271 A HN 0.813 nan 8.150 nan 0.000 0.445 272 N N -1.592 117.106 118.700 -0.005 0.000 2.322 272 N HA 0.037 4.777 4.740 0.000 0.000 0.194 272 N C 0.050 175.551 175.510 -0.016 0.000 1.126 272 N CA 0.493 53.536 53.050 -0.011 0.000 0.845 272 N CB -0.098 38.378 38.487 -0.018 0.000 0.976 272 N HN 0.486 nan 8.380 nan 0.000 0.475 273 Q N -1.385 118.416 119.800 0.000 0.000 2.393 273 Q HA -0.207 4.133 4.340 0.000 0.000 0.235 273 Q C -0.457 175.572 176.000 0.048 0.000 0.823 273 Q CA 0.722 56.548 55.803 0.038 0.000 1.284 273 Q CB -1.631 27.148 28.738 0.069 0.000 1.669 273 Q HN 0.642 nan 8.270 nan 0.000 0.597 274 A N 1.173 123.944 122.820 -0.082 0.000 2.539 274 A HA 0.614 4.934 4.320 0.000 0.000 0.306 274 A C -0.117 177.202 177.584 -0.441 0.000 1.392 274 A CA -0.024 51.838 52.037 -0.292 0.000 1.060 274 A CB 0.112 18.970 19.000 -0.237 0.000 1.134 274 A HN 0.394 nan 8.150 nan 0.000 0.542 275 I N 1.393 121.702 120.570 -0.435 0.000 2.841 275 I HA 0.449 4.619 4.170 0.000 0.000 0.298 275 I C -0.521 175.543 176.117 -0.089 0.000 1.304 275 I CA -0.348 60.795 61.300 -0.261 0.000 1.019 275 I CB 2.200 40.227 38.000 0.046 0.000 1.282 275 I HN 0.448 nan 8.210 nan 0.000 0.432 276 S N 6.162 121.841 115.700 -0.034 0.000 2.578 276 S HA 0.593 5.063 4.470 0.000 0.000 0.283 276 S C 0.035 174.452 174.600 -0.304 0.000 1.195 276 S CA -0.596 57.620 58.200 0.027 0.000 1.050 276 S CB 1.218 64.441 63.200 0.038 0.000 1.012 276 S HN 0.688 nan 8.310 nan 0.000 0.511 277 M N 3.745 123.020 119.600 -0.542 0.000 2.596 277 M HA 0.304 4.784 4.480 0.000 0.000 0.364 277 M C -1.080 174.831 176.300 -0.648 0.000 1.158 277 M CA -0.271 54.295 55.300 -1.224 0.000 0.940 277 M CB 0.321 32.161 32.600 -1.267 0.000 1.388 277 M HN 0.430 nan 8.290 nan 0.000 0.522 278 I N 1.383 121.744 120.570 -0.350 0.000 2.441 278 I HA 0.052 4.222 4.170 0.000 0.000 0.287 278 I C 0.585 176.645 176.117 -0.095 0.000 1.049 278 I CA 0.372 61.537 61.300 -0.225 0.000 1.381 278 I CB 0.270 38.136 38.000 -0.224 0.000 1.409 278 I HN 0.244 nan 8.210 nan 0.000 0.523 279 D N 3.899 124.250 120.400 -0.082 0.000 2.735 279 D HA -0.142 4.498 4.640 0.000 0.000 0.235 279 D C 0.614 176.955 176.300 0.067 0.000 1.175 279 D CA 1.000 54.995 54.000 -0.007 0.000 0.683 279 D CB -0.558 40.275 40.800 0.055 0.000 1.008 279 D HN 0.828 nan 8.370 nan 0.000 0.416 280 G N 0.709 109.601 108.800 0.153 0.000 2.570 280 G HA2 0.385 4.345 3.960 0.000 0.000 0.276 280 G HA3 0.385 4.345 3.960 0.000 0.000 0.276 280 G C -1.000 173.946 174.900 0.076 0.000 1.346 280 G CA -0.083 45.176 45.100 0.265 0.000 1.034 280 G HN 0.277 nan 8.290 nan 0.000 0.512 281 P HA 0.199 nan 4.420 nan 0.000 0.257 281 P C 0.569 177.856 177.300 -0.021 0.000 1.241 281 P CA 0.298 63.380 63.100 -0.030 0.000 0.816 281 P CB 0.274 31.931 31.700 -0.072 0.000 1.150 282 A N 2.440 125.257 122.820 -0.006 0.000 2.537 282 A HA 0.137 4.457 4.320 0.000 0.000 0.260 282 A C -1.096 176.497 177.584 0.014 0.000 1.082 282 A CA -0.559 51.482 52.037 0.007 0.000 0.765 282 A CB -0.646 18.376 19.000 0.038 0.000 1.019 282 A HN 0.060 nan 8.150 nan 0.000 0.507 283 P HA -0.156 nan 4.420 nan 0.000 0.216 283 P C 0.369 177.686 177.300 0.029 0.000 1.154 283 P CA 1.781 64.891 63.100 0.018 0.000 0.865 283 P CB 0.208 31.918 31.700 0.016 0.000 0.789 284 D N -2.050 118.371 120.400 0.036 0.000 2.593 284 D HA 0.241 4.881 4.640 0.000 0.000 0.241 284 D C 0.448 176.785 176.300 0.061 0.000 1.257 284 D CA -0.117 53.913 54.000 0.050 0.000 0.828 284 D CB -0.243 40.587 40.800 0.050 0.000 1.049 284 D HN -0.031 nan 8.370 nan 0.000 0.490 285 G N 0.165 108.998 108.800 0.054 0.000 2.377 285 G HA2 0.241 4.201 3.960 0.000 0.000 0.299 285 G HA3 0.241 4.201 3.960 0.000 0.000 0.299 285 G C -0.788 174.155 174.900 0.072 0.000 1.150 285 G CA -0.427 44.717 45.100 0.073 0.000 0.847 285 G HN 0.090 nan 8.290 nan 0.000 0.501 286 Y N 4.295 124.570 120.300 -0.041 0.000 2.511 286 Y HA 0.214 4.764 4.550 0.000 0.000 0.332 286 Y C -0.839 174.983 175.900 -0.130 0.000 1.177 286 Y CA -1.603 56.445 58.100 -0.087 0.000 1.422 286 Y CB 1.581 39.990 38.460 -0.086 0.000 1.271 286 Y HN 0.394 nan 8.280 nan 0.000 0.550 287 P HA -0.080 nan 4.420 nan 0.000 0.221 287 P C -0.260 176.690 177.300 -0.584 0.000 1.150 287 P CA 1.469 64.213 63.100 -0.593 0.000 0.800 287 P CB 0.525 31.780 31.700 -0.742 0.000 0.787 288 I N 1.773 121.914 120.570 -0.714 0.000 2.428 288 I HA 0.329 4.499 4.170 0.000 0.000 0.279 288 I C 0.661 176.789 176.117 0.018 0.000 1.040 288 I CA -0.914 60.198 61.300 -0.314 0.000 1.171 288 I CB 0.750 38.577 38.000 -0.289 0.000 1.312 288 I HN -0.124 nan 8.210 nan 0.000 0.470 289 I N 3.527 124.036 120.570 -0.102 0.000 3.516 289 I HA 0.738 4.908 4.170 0.000 0.000 0.297 289 I C -1.010 174.969 176.117 -0.230 0.000 1.139 289 I CA -0.788 60.435 61.300 -0.129 0.000 1.020 289 I CB 2.352 40.256 38.000 -0.160 0.000 1.341 289 I HN 0.557 nan 8.210 nan 0.000 0.490 290 N N -0.553 117.964 118.700 -0.305 0.000 3.951 290 N HA 0.122 4.862 4.740 0.000 0.000 0.222 290 N C -2.317 172.968 175.510 -0.375 0.000 1.352 290 N CA -0.668 52.196 53.050 -0.309 0.000 0.852 290 N CB 0.720 39.121 38.487 -0.144 0.000 1.444 290 N HN 0.607 nan 8.380 nan 0.000 0.473 291 Y N 0.919 121.036 120.300 -0.305 0.000 2.385 291 Y HA 0.284 4.834 4.550 0.000 0.000 0.341 291 Y C 0.443 175.911 175.900 -0.719 0.000 0.965 291 Y CA -0.346 57.449 58.100 -0.509 0.000 1.180 291 Y CB 0.662 38.740 38.460 -0.637 0.000 1.139 291 Y HN 0.267 nan 8.280 nan 0.000 0.502 292 E N 3.129 123.194 120.200 -0.225 0.000 2.415 292 E HA -0.024 4.326 4.350 0.000 0.000 0.263 292 E C -1.081 175.446 176.600 -0.121 0.000 0.995 292 E CA 0.428 56.768 56.400 -0.101 0.000 0.915 292 E CB 0.441 30.179 29.700 0.064 0.000 0.951 292 E HN 0.469 nan 8.360 nan 0.000 0.449 293 Y N -0.306 120.117 120.300 0.206 0.000 2.487 293 Y HA 0.478 5.028 4.550 0.000 0.000 0.337 293 Y C 0.314 176.336 175.900 0.204 0.000 1.076 293 Y CA -1.160 57.052 58.100 0.188 0.000 1.115 293 Y CB 1.857 40.411 38.460 0.157 0.000 1.235 293 Y HN 0.461 nan 8.280 nan 0.000 0.468 294 A N 3.350 126.407 122.820 0.395 0.000 2.644 294 A HA 0.546 4.866 4.320 0.000 0.000 0.343 294 A C -1.092 176.621 177.584 0.215 0.000 1.324 294 A CA -0.535 51.690 52.037 0.314 0.000 0.846 294 A CB -0.840 18.362 19.000 0.336 0.000 1.128 294 A HN 0.583 nan 8.150 nan 0.000 0.484 295 I N 2.727 123.392 120.570 0.159 0.000 2.505 295 I HA 0.231 4.401 4.170 0.000 0.000 0.287 295 I C 0.425 176.583 176.117 0.068 0.000 1.104 295 I CA 0.661 62.008 61.300 0.079 0.000 1.387 295 I CB 0.678 38.696 38.000 0.030 0.000 1.404 295 I HN 0.466 nan 8.210 nan 0.000 0.528 296 V N 4.242 124.192 119.914 0.060 0.000 3.007 296 V HA 0.656 4.776 4.120 0.000 0.000 0.311 296 V C -0.487 175.629 176.094 0.037 0.000 1.120 296 V CA -0.949 61.383 62.300 0.054 0.000 0.980 296 V CB 2.061 33.931 31.823 0.078 0.000 1.033 296 V HN 0.676 nan 8.190 nan 0.000 0.429 297 N N 1.875 120.594 118.700 0.031 0.000 2.508 297 N HA 0.240 4.980 4.740 0.000 0.000 0.285 297 N C 0.655 176.183 175.510 0.031 0.000 1.144 297 N CA 0.012 53.080 53.050 0.029 0.000 0.978 297 N CB 1.862 40.366 38.487 0.029 0.000 1.180 297 N HN 0.952 nan 8.380 nan 0.000 0.484 298 N N 1.266 119.983 118.700 0.029 0.000 2.104 298 N HA -0.094 4.646 4.740 0.000 0.000 0.190 298 N C -0.206 175.317 175.510 0.022 0.000 1.024 298 N CA 1.411 54.476 53.050 0.025 0.000 0.853 298 N CB 0.251 38.751 38.487 0.022 0.000 1.008 298 N HN 0.484 nan 8.380 nan 0.000 0.424 299 R N 0.299 120.812 120.500 0.022 0.000 2.474 299 R HA 0.320 4.660 4.340 0.000 0.000 0.295 299 R C -0.479 175.832 176.300 0.018 0.000 0.980 299 R CA -0.629 55.481 56.100 0.018 0.000 0.934 299 R CB 1.397 31.707 30.300 0.016 0.000 1.101 299 R HN 0.199 nan 8.270 nan 0.000 0.469 300 Q N 1.261 121.070 119.800 0.015 0.000 2.378 300 Q HA 0.158 4.498 4.340 0.000 0.000 0.276 300 Q C 0.474 176.480 176.000 0.009 0.000 1.083 300 Q CA -0.757 55.054 55.803 0.013 0.000 0.856 300 Q CB 1.682 30.428 28.738 0.013 0.000 1.383 300 Q HN 0.281 nan 8.270 nan 0.000 0.458 301 K N 0.775 121.180 120.400 0.007 0.000 2.063 301 K HA -0.160 4.160 4.320 0.000 0.000 0.208 301 K C -0.206 176.396 176.600 0.004 0.000 1.048 301 K CA 2.226 58.516 56.287 0.006 0.000 0.928 301 K CB 0.069 32.571 32.500 0.004 0.000 0.713 301 K HN 0.751 nan 8.250 nan 0.000 0.442 302 D N -4.468 115.934 120.400 0.003 0.000 2.677 302 D HA 0.395 5.035 4.640 0.000 0.000 0.298 302 D C 0.240 176.541 176.300 0.002 0.000 1.250 302 D CA -0.168 53.833 54.000 0.002 0.000 0.888 302 D CB 0.408 41.209 40.800 0.001 0.000 1.397 302 D HN -0.107 nan 8.370 nan 0.000 0.461 303 A N 0.058 122.878 122.820 0.000 0.000 1.898 303 A HA 0.199 4.519 4.320 0.000 0.000 0.216 303 A C 2.175 179.757 177.584 -0.003 0.000 1.181 303 A CA 2.398 54.435 52.037 -0.001 0.000 0.620 303 A CB -1.421 17.578 19.000 -0.002 0.000 0.819 303 A HN 0.743 nan 8.150 nan 0.000 0.442 304 A N -0.678 122.139 122.820 -0.005 0.000 1.873 304 A HA -0.158 4.162 4.320 0.000 0.000 0.218 304 A C 2.332 179.912 177.584 -0.007 0.000 1.193 304 A CA 2.552 54.584 52.037 -0.008 0.000 0.629 304 A CB -1.424 17.570 19.000 -0.009 0.000 0.826 304 A HN 0.446 nan 8.150 nan 0.000 0.447 305 T N 0.215 114.767 114.554 -0.003 0.000 2.777 305 T HA 0.027 4.377 4.350 0.000 0.000 0.266 305 T C 2.223 176.926 174.700 0.005 0.000 1.040 305 T CA 1.561 63.660 62.100 -0.002 0.000 1.141 305 T CB -0.495 68.372 68.868 -0.001 0.000 0.868 305 T HN 0.617 nan 8.240 nan 0.000 0.444 306 A N 1.142 123.966 122.820 0.007 0.000 1.933 306 A HA -0.171 4.149 4.320 0.000 0.000 0.218 306 A C 2.246 179.839 177.584 0.014 0.000 1.175 306 A CA 1.832 53.876 52.037 0.013 0.000 0.628 306 A CB -0.687 18.319 19.000 0.010 0.000 0.814 306 A HN 0.550 nan 8.150 nan 0.000 0.444 307 Q N -1.228 118.576 119.800 0.006 0.000 2.187 307 Q HA -0.093 4.247 4.340 0.000 0.000 0.199 307 Q C 1.788 177.793 176.000 0.009 0.000 0.957 307 Q CA 1.594 57.398 55.803 0.003 0.000 0.857 307 Q CB -0.067 28.666 28.738 -0.009 0.000 0.929 307 Q HN 0.584 nan 8.270 nan 0.000 0.453 308 T N 0.968 115.526 114.554 0.008 0.000 2.942 308 T HA -0.076 4.274 4.350 0.000 0.000 0.265 308 T C 1.529 176.258 174.700 0.047 0.000 1.062 308 T CA 0.621 62.733 62.100 0.020 0.000 1.139 308 T CB -0.040 68.832 68.868 0.006 0.000 0.883 308 T HN 0.188 nan 8.240 nan 0.000 0.468 309 L N 1.320 122.568 121.223 0.042 0.000 2.072 309 L HA 0.043 4.383 4.340 0.000 0.000 0.205 309 L C 2.345 179.281 176.870 0.110 0.000 1.079 309 L CA 1.712 56.596 54.840 0.073 0.000 0.752 309 L CB -0.763 41.330 42.059 0.056 0.000 0.906 309 L HN 0.189 nan 8.230 nan 0.000 0.436 310 Q N -0.605 119.239 119.800 0.073 0.000 2.050 310 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 310 Q C 2.247 178.304 176.000 0.095 0.000 0.980 310 Q CA 1.680 57.525 55.803 0.069 0.000 0.840 310 Q CB -0.364 28.394 28.738 0.033 0.000 0.898 310 Q HN 0.677 nan 8.270 nan 0.000 0.424 311 A N 0.678 123.554 122.820 0.093 0.000 1.908 311 A HA -0.223 4.097 4.320 0.000 0.000 0.218 311 A C 1.858 179.526 177.584 0.139 0.000 1.181 311 A CA 1.441 53.565 52.037 0.145 0.000 0.627 311 A CB -0.801 18.264 19.000 0.108 0.000 0.818 311 A HN 0.464 nan 8.150 nan 0.000 0.445 312 F N 0.084 119.917 119.950 -0.195 0.000 2.060 312 F HA -0.084 4.443 4.527 0.000 0.000 0.295 312 F C 1.815 177.449 175.800 -0.275 0.000 1.120 312 F CA 1.585 59.220 58.000 -0.608 0.000 1.205 312 F CB -0.428 38.157 39.000 -0.692 0.000 0.986 312 F HN 0.128 nan 8.300 nan 0.000 0.470 313 L N 0.503 121.633 121.223 -0.154 0.000 2.013 313 L HA -0.263 4.077 4.340 0.000 0.000 0.212 313 L C 2.524 179.265 176.870 -0.215 0.000 1.073 313 L CA 2.335 57.056 54.840 -0.198 0.000 0.753 313 L CB -1.601 40.488 42.059 0.050 0.000 0.890 313 L HN 0.363 nan 8.230 nan 0.000 0.432 314 H N -2.497 116.489 119.070 -0.139 0.000 2.421 314 H HA -0.267 4.289 4.556 0.000 0.000 0.298 314 H C 1.991 177.241 175.328 -0.130 0.000 1.087 314 H CA 1.783 57.771 56.048 -0.100 0.000 1.330 314 H CB -0.286 29.465 29.762 -0.019 0.000 1.388 314 H HN 0.464 nan 8.280 nan 0.000 0.526 315 W N 0.732 121.773 121.300 -0.432 0.000 2.418 315 W HA 0.001 4.661 4.660 0.000 0.000 0.292 315 W C 2.451 178.555 176.519 -0.691 0.000 1.213 315 W CA 1.959 59.033 57.345 -0.451 0.000 1.283 315 W CB -0.411 28.929 29.460 -0.200 0.000 1.119 315 W HN 0.246 nan 8.180 nan 0.000 0.542 316 A N 1.196 123.519 122.820 -0.828 0.000 1.933 316 A HA -0.164 4.156 4.320 0.000 0.000 0.218 316 A C 1.951 178.950 177.584 -0.974 0.000 1.175 316 A CA 1.786 52.969 52.037 -1.423 0.000 0.628 316 A CB -1.411 16.502 19.000 -1.812 0.000 0.814 316 A HN 0.580 nan 8.150 nan 0.000 0.444 317 I N -2.154 118.043 120.570 -0.623 0.000 3.646 317 I HA 0.065 4.235 4.170 0.000 0.000 0.301 317 I C 1.233 177.126 176.117 -0.373 0.000 1.276 317 I CA 1.137 62.217 61.300 -0.368 0.000 1.254 317 I CB -0.513 37.350 38.000 -0.228 0.000 1.020 317 I HN 0.356 nan 8.210 nan 0.000 0.473 318 T N -2.706 111.519 114.554 -0.549 0.000 3.216 318 T HA 0.184 4.534 4.350 0.000 0.000 0.167 318 T C 1.040 175.432 174.700 -0.512 0.000 0.905 318 T CA 0.551 62.374 62.100 -0.463 0.000 1.042 318 T CB -0.457 68.112 68.868 -0.498 0.000 1.787 318 T HN 0.091 nan 8.240 nan 0.000 0.355 319 D N 1.875 121.839 120.400 -0.728 0.000 2.158 319 D HA 0.041 4.681 4.640 0.000 0.000 0.197 319 D C 2.196 178.113 176.300 -0.639 0.000 0.995 319 D CA 1.745 55.342 54.000 -0.671 0.000 0.846 319 D CB -0.732 39.555 40.800 -0.854 0.000 0.941 319 D HN 0.609 nan 8.370 nan 0.000 0.456 320 G N 0.262 108.339 108.800 -1.205 0.000 2.421 320 G HA2 -0.285 3.675 3.960 0.000 0.000 0.216 320 G HA3 -0.285 3.675 3.960 0.000 0.000 0.216 320 G C 1.423 176.337 174.900 0.022 0.000 1.171 320 G CA 0.385 45.013 45.100 -0.787 0.000 0.775 320 G HN 0.254 nan 8.290 nan 0.000 0.543 321 N N 0.644 119.280 118.700 -0.106 0.000 2.519 321 N HA -0.043 4.697 4.740 0.000 0.000 0.186 321 N C 0.370 175.922 175.510 0.070 0.000 1.062 321 N CA 0.384 53.465 53.050 0.051 0.000 0.910 321 N CB 0.017 38.491 38.487 -0.022 0.000 0.958 321 N HN 0.383 nan 8.380 nan 0.000 0.445 322 K N 0.577 121.006 120.400 0.049 0.000 2.436 322 K HA 0.074 4.394 4.320 0.000 0.000 0.275 322 K C 1.210 177.832 176.600 0.037 0.000 0.999 322 K CA -0.311 55.988 56.287 0.020 0.000 0.980 322 K CB 0.631 33.118 32.500 -0.022 0.000 0.919 322 K HN -0.042 nan 8.250 nan 0.000 0.484 323 A N 2.684 125.499 122.820 -0.009 0.000 1.971 323 A HA -0.262 4.058 4.320 0.000 0.000 0.222 323 A C 2.044 179.580 177.584 -0.080 0.000 1.182 323 A CA 2.315 54.336 52.037 -0.027 0.000 0.649 323 A CB -0.707 18.269 19.000 -0.039 0.000 0.818 323 A HN 0.802 nan 8.150 nan 0.000 0.458 324 S N -0.783 114.819 115.700 -0.163 0.000 2.389 324 S HA -0.233 4.237 4.470 0.000 0.000 0.231 324 S C 1.489 175.861 174.600 -0.380 0.000 1.052 324 S CA 2.016 60.014 58.200 -0.335 0.000 1.053 324 S CB -0.541 62.335 63.200 -0.541 0.000 0.886 324 S HN 0.592 nan 8.310 nan 0.000 0.456 325 F N 0.727 120.668 119.950 -0.015 0.000 2.293 325 F HA 0.325 4.852 4.527 0.000 0.000 0.272 325 F C 2.105 177.834 175.800 -0.119 0.000 1.053 325 F CA -0.052 57.929 58.000 -0.032 0.000 1.152 325 F CB -1.075 37.986 39.000 0.100 0.000 1.119 325 F HN -0.015 nan 8.300 nan 0.000 0.564 326 L N 0.400 121.717 121.223 0.155 0.000 2.211 326 L HA -0.290 4.050 4.340 0.000 0.000 0.216 326 L C 1.806 178.639 176.870 -0.062 0.000 1.092 326 L CA 1.976 56.833 54.840 0.029 0.000 0.767 326 L CB -0.848 41.299 42.059 0.146 0.000 0.894 326 L HN 0.272 nan 8.230 nan 0.000 0.437 327 D N -0.385 119.969 120.400 -0.076 0.000 2.224 327 D HA -0.175 4.465 4.640 0.000 0.000 0.205 327 D C 2.206 178.326 176.300 -0.300 0.000 0.965 327 D CA 0.816 54.728 54.000 -0.147 0.000 0.852 327 D CB 0.135 40.867 40.800 -0.114 0.000 0.947 327 D HN 0.324 nan 8.370 nan 0.000 0.494 328 Q N -0.621 119.025 119.800 -0.257 0.000 2.369 328 Q HA -0.038 4.302 4.340 0.000 0.000 0.206 328 Q C 1.662 177.438 176.000 -0.374 0.000 0.963 328 Q CA 1.073 56.702 55.803 -0.291 0.000 0.894 328 Q CB 0.501 29.130 28.738 -0.182 0.000 0.965 328 Q HN 0.428 nan 8.270 nan 0.000 0.475 329 V N -5.223 114.443 119.914 -0.413 0.000 3.477 329 V HA 0.217 4.337 4.120 0.000 0.000 0.297 329 V C -0.574 175.473 176.094 -0.077 0.000 1.433 329 V CA -0.233 61.849 62.300 -0.363 0.000 1.052 329 V CB -0.454 30.920 31.823 -0.747 0.000 0.895 329 V HN 0.367 nan 8.190 nan 0.000 0.438 330 H N -1.389 117.657 119.070 -0.039 0.000 2.931 330 H HA -0.118 4.438 4.556 0.000 0.000 0.290 330 H C -0.243 175.285 175.328 0.332 0.000 1.264 330 H CA 0.789 56.901 56.048 0.106 0.000 1.140 330 H CB -2.347 27.465 29.762 0.083 0.000 1.343 330 H HN 0.511 nan 8.280 nan 0.000 0.403 331 F N 0.292 120.266 119.950 0.040 0.000 2.411 331 F HA 0.576 5.103 4.527 0.000 0.000 0.324 331 F C 0.810 176.629 175.800 0.031 0.000 1.086 331 F CA -0.926 57.094 58.000 0.035 0.000 1.028 331 F CB 0.949 39.965 39.000 0.026 0.000 1.284 331 F HN 0.028 nan 8.300 nan 0.000 0.501 332 Q N 1.847 121.779 119.800 0.219 0.000 2.365 332 Q HA 0.370 4.710 4.340 0.000 0.000 0.269 332 Q C -2.565 173.516 176.000 0.135 0.000 1.061 332 Q CA -2.026 53.856 55.803 0.132 0.000 0.816 332 Q CB 2.254 31.035 28.738 0.072 0.000 1.325 332 Q HN 0.215 nan 8.270 nan 0.000 0.446 333 P HA 0.114 nan 4.420 nan 0.000 0.272 333 P C -0.334 177.025 177.300 0.098 0.000 1.230 333 P CA -0.185 62.974 63.100 0.098 0.000 0.788 333 P CB 0.855 32.592 31.700 0.061 0.000 0.949 334 L N 3.313 124.592 121.223 0.093 0.000 2.397 334 L HA 0.266 4.606 4.340 0.000 0.000 0.271 334 L C -1.442 175.474 176.870 0.076 0.000 1.148 334 L CA -1.947 52.958 54.840 0.109 0.000 0.825 334 L CB -0.145 41.949 42.059 0.058 0.000 1.117 334 L HN 0.303 nan 8.230 nan 0.000 0.456 335 P HA 0.072 nan 4.420 nan 0.000 0.269 335 P C -2.184 175.143 177.300 0.044 0.000 1.215 335 P CA -1.369 61.773 63.100 0.070 0.000 0.780 335 P CB 0.197 31.951 31.700 0.090 0.000 0.898 336 P HA -0.194 nan 4.420 nan 0.000 0.219 336 P C 1.281 178.593 177.300 0.019 0.000 1.146 336 P CA 1.584 64.695 63.100 0.017 0.000 0.808 336 P CB -0.286 31.423 31.700 0.014 0.000 0.779 337 A N 0.036 122.874 122.820 0.029 0.000 1.898 337 A HA -0.086 4.234 4.320 0.000 0.000 0.216 337 A C 2.429 180.025 177.584 0.020 0.000 1.181 337 A CA 1.711 53.765 52.037 0.028 0.000 0.620 337 A CB -1.479 17.544 19.000 0.038 0.000 0.819 337 A HN 0.096 nan 8.150 nan 0.000 0.442 338 V N -0.361 119.566 119.914 0.022 0.000 2.548 338 V HA -0.160 3.960 4.120 0.000 0.000 0.249 338 V C 2.505 178.576 176.094 -0.037 0.000 1.055 338 V CA 1.562 63.849 62.300 -0.020 0.000 1.065 338 V CB -0.545 31.255 31.823 -0.038 0.000 0.681 338 V HN 0.349 nan 8.190 nan 0.000 0.462 339 V N 0.225 120.130 119.914 -0.016 0.000 2.392 339 V HA -0.317 3.803 4.120 0.000 0.000 0.249 339 V C 2.429 178.522 176.094 -0.001 0.000 1.059 339 V CA 2.402 64.690 62.300 -0.019 0.000 1.051 339 V CB -0.675 31.138 31.823 -0.017 0.000 0.658 339 V HN 0.558 nan 8.190 nan 0.000 0.455 340 K N -0.002 120.401 120.400 0.006 0.000 2.002 340 K HA -0.153 4.167 4.320 0.000 0.000 0.209 340 K C 2.166 178.771 176.600 0.009 0.000 1.048 340 K CA 1.609 57.905 56.287 0.014 0.000 0.930 340 K CB -0.270 32.238 32.500 0.013 0.000 0.714 340 K HN 0.371 nan 8.250 nan 0.000 0.438 341 L N 0.711 121.933 121.223 -0.001 0.000 2.081 341 L HA -0.230 4.110 4.340 0.000 0.000 0.212 341 L C 2.497 179.365 176.870 -0.004 0.000 1.080 341 L CA 1.186 56.023 54.840 -0.005 0.000 0.754 341 L CB -0.409 41.642 42.059 -0.014 0.000 0.893 341 L HN 0.228 nan 8.230 nan 0.000 0.433 342 S N -0.437 115.256 115.700 -0.011 0.000 2.343 342 S HA -0.198 4.272 4.470 0.000 0.000 0.219 342 S C 1.606 176.221 174.600 0.024 0.000 1.033 342 S CA 1.349 59.550 58.200 0.002 0.000 1.014 342 S CB -0.286 62.907 63.200 -0.012 0.000 0.915 342 S HN 0.440 nan 8.310 nan 0.000 0.435 343 D N 1.582 122.004 120.400 0.038 0.000 2.158 343 D HA -0.120 4.520 4.640 0.000 0.000 0.197 343 D C 2.096 178.406 176.300 0.018 0.000 0.995 343 D CA 1.240 55.269 54.000 0.049 0.000 0.846 343 D CB -0.408 40.428 40.800 0.061 0.000 0.941 343 D HN 0.371 nan 8.370 nan 0.000 0.456 344 A N 0.864 123.692 122.820 0.013 0.000 1.873 344 A HA -0.191 4.129 4.320 0.000 0.000 0.218 344 A C 2.475 180.065 177.584 0.010 0.000 1.193 344 A CA 1.201 53.242 52.037 0.006 0.000 0.629 344 A CB -0.897 18.107 19.000 0.006 0.000 0.826 344 A HN 0.241 nan 8.150 nan 0.000 0.447 345 L N -0.349 120.883 121.223 0.016 0.000 2.046 345 L HA -0.182 4.158 4.340 0.000 0.000 0.208 345 L C 2.502 179.388 176.870 0.027 0.000 1.077 345 L CA 0.790 55.643 54.840 0.021 0.000 0.747 345 L CB -0.519 41.557 42.059 0.028 0.000 0.896 345 L HN 0.353 nan 8.230 nan 0.000 0.432 346 I N 0.448 121.037 120.570 0.032 0.000 2.091 346 I HA -0.319 3.851 4.170 0.000 0.000 0.239 346 I C 2.918 179.046 176.117 0.020 0.000 1.061 346 I CA 1.768 63.090 61.300 0.036 0.000 1.317 346 I CB -1.676 36.352 38.000 0.047 0.000 1.031 346 I HN 0.209 nan 8.210 nan 0.000 0.401 347 A N 1.206 124.028 122.820 0.003 0.000 1.971 347 A HA -0.305 4.015 4.320 0.000 0.000 0.222 347 A C 2.404 179.988 177.584 -0.000 0.000 1.182 347 A CA 3.185 55.216 52.037 -0.009 0.000 0.649 347 A CB -1.409 17.580 19.000 -0.018 0.000 0.818 347 A HN 0.641 nan 8.150 nan 0.000 0.458 348 T N -1.891 112.667 114.554 0.007 0.000 2.929 348 T HA 0.008 4.358 4.350 0.000 0.000 0.271 348 T C 0.847 175.555 174.700 0.012 0.000 1.085 348 T CA 0.561 62.666 62.100 0.009 0.000 1.125 348 T CB -0.677 68.198 68.868 0.012 0.000 0.874 348 T HN 0.227 nan 8.240 nan 0.000 0.494 349 I N 2.743 123.323 120.570 0.018 0.000 2.919 349 I HA 0.238 4.408 4.170 0.000 0.000 0.299 349 I C 0.715 176.841 176.117 0.014 0.000 1.221 349 I CA 0.333 61.646 61.300 0.021 0.000 1.424 349 I CB -0.934 37.084 38.000 0.030 0.000 1.358 349 I HN 0.332 nan 8.210 nan 0.000 0.551 350 S N 4.348 120.056 115.700 0.014 0.000 2.819 350 S HA 0.825 5.295 4.470 0.000 0.000 0.299 350 S C -0.422 174.184 174.600 0.010 0.000 1.192 350 S CA -0.079 58.127 58.200 0.009 0.000 0.847 350 S CB 1.754 64.958 63.200 0.007 0.000 1.224 350 S HN 0.769 nan 8.310 nan 0.000 0.537 351 S N 0.000 115.704 115.700 0.007 0.000 2.498 351 S HA 0.000 4.470 4.470 0.000 0.000 0.327 351 S CA 0.000 58.204 58.200 0.007 0.000 1.107 351 S CB 0.000 63.203 63.200 0.005 0.000 0.593 351 S HN 0.000 nan 8.310 nan 0.000 0.517