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 2r3k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AXXXXXXXXX XEVVTLWYRA PEILLGXKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.119 0.000 0.988 1 M CB 0.000 32.396 32.600 -0.340 0.000 1.302 2 E N -0.270 119.903 120.200 -0.045 0.000 2.463 2 E HA -0.092 4.261 4.350 0.006 0.000 0.201 2 E C 0.472 177.013 176.600 -0.098 0.000 1.045 2 E CA 0.990 57.358 56.400 -0.055 0.000 0.872 2 E CB -0.577 29.093 29.700 -0.050 0.000 0.797 2 E HN 0.555 nan 8.360 nan 0.000 0.538 3 N N -0.084 118.523 118.700 -0.156 0.000 2.398 3 N HA 0.082 4.825 4.740 0.006 0.000 0.188 3 N C -0.776 174.323 175.510 -0.685 0.000 1.122 3 N CA 0.303 53.113 53.050 -0.400 0.000 0.866 3 N CB 0.147 38.325 38.487 -0.515 0.000 0.970 3 N HN 0.077 nan 8.380 nan 0.000 0.462 4 F N 0.256 120.144 119.950 -0.104 0.000 2.565 4 F HA 0.311 4.841 4.527 0.006 0.000 0.313 4 F C 0.248 175.995 175.800 -0.088 0.000 1.091 4 F CA -1.008 56.934 58.000 -0.097 0.000 0.915 4 F CB 1.849 40.776 39.000 -0.123 0.000 1.208 4 F HN -0.258 nan 8.300 nan 0.000 0.453 5 Q N 3.682 123.552 119.800 0.116 0.000 2.348 5 Q HA 0.363 4.707 4.340 0.006 0.000 0.265 5 Q C -1.096 174.946 176.000 0.070 0.000 0.998 5 Q CA -0.859 54.977 55.803 0.054 0.000 0.831 5 Q CB 1.237 29.987 28.738 0.019 0.000 1.251 5 Q HN 0.595 nan 8.270 nan 0.000 0.456 6 K N 2.587 123.017 120.400 0.049 0.000 2.379 6 K HA 0.082 4.406 4.320 0.006 0.000 0.284 6 K C 0.345 177.014 176.600 0.114 0.000 1.044 6 K CA -0.175 56.167 56.287 0.091 0.000 0.974 6 K CB 1.125 33.649 32.500 0.040 0.000 0.962 6 K HN 0.521 nan 8.250 nan 0.000 0.474 7 V N 2.728 122.714 119.914 0.120 0.000 2.581 7 V HA -0.005 4.119 4.120 0.006 0.000 0.240 7 V C 0.313 176.457 176.094 0.084 0.000 1.054 7 V CA 0.920 63.259 62.300 0.064 0.000 1.076 7 V CB -0.207 31.612 31.823 -0.008 0.000 0.748 7 V HN 0.956 nan 8.190 nan 0.000 0.474 8 E N -0.354 119.909 120.200 0.105 0.000 2.392 8 E HA 0.251 4.604 4.350 0.006 0.000 0.281 8 E C -1.225 175.258 176.600 -0.195 0.000 1.088 8 E CA -0.818 55.591 56.400 0.015 0.000 0.850 8 E CB 1.389 31.085 29.700 -0.006 0.000 1.267 8 E HN 0.057 nan 8.360 nan 0.000 0.438 9 K N 2.487 122.624 120.400 -0.439 0.000 2.312 9 K HA 0.268 4.592 4.320 0.006 0.000 0.287 9 K C 0.677 177.098 176.600 -0.299 0.000 1.062 9 K CA -0.230 55.613 56.287 -0.740 0.000 0.934 9 K CB 0.353 32.464 32.500 -0.649 0.000 1.027 9 K HN 0.539 nan 8.250 nan 0.000 0.478 10 I N 1.107 121.552 120.570 -0.208 0.000 3.856 10 I HA 0.444 4.617 4.170 0.006 0.000 0.333 10 I C 0.297 176.376 176.117 -0.063 0.000 1.525 10 I CA -0.484 60.777 61.300 -0.065 0.000 1.173 10 I CB 0.164 38.190 38.000 0.043 0.000 1.175 10 I HN 0.717 nan 8.210 nan 0.000 0.424 11 G N 1.713 110.454 108.800 -0.098 0.000 2.353 11 G HA2 0.021 3.984 3.960 0.006 0.000 0.424 11 G HA3 0.021 3.984 3.960 0.006 0.000 0.424 11 G C -1.445 173.425 174.900 -0.051 0.000 1.320 11 G CA -0.861 44.200 45.100 -0.064 0.000 0.995 11 G HN 0.404 nan 8.290 nan 0.000 0.580 12 E N 0.390 120.571 120.200 -0.032 0.000 2.489 12 E HA 0.500 4.854 4.350 0.006 0.000 0.232 12 E C 0.845 177.438 176.600 -0.012 0.000 0.990 12 E CA -0.408 55.986 56.400 -0.010 0.000 0.768 12 E CB 1.413 31.103 29.700 -0.017 0.000 1.270 12 E HN 0.934 nan 8.360 nan 0.000 0.423 13 G N 1.341 110.151 108.800 0.017 0.000 2.744 13 G HA2 -0.081 3.882 3.960 0.006 0.000 0.257 13 G HA3 -0.081 3.882 3.960 0.006 0.000 0.257 13 G C 0.922 175.796 174.900 -0.043 0.000 1.244 13 G CA -0.109 45.001 45.100 0.016 0.000 0.916 13 G HN 0.356 nan 8.290 nan 0.000 0.564 14 T N -0.897 113.572 114.554 -0.142 0.000 2.951 14 T HA -0.067 4.286 4.350 0.006 0.000 0.268 14 T C 1.709 176.145 174.700 -0.439 0.000 1.073 14 T CA 1.566 63.453 62.100 -0.355 0.000 1.134 14 T CB -0.197 68.326 68.868 -0.575 0.000 0.884 14 T HN 0.512 nan 8.240 nan 0.000 0.479 15 Y N 1.210 121.510 120.300 0.001 0.000 2.503 15 Y HA 0.519 5.073 4.550 0.006 0.000 0.277 15 Y C 1.610 177.513 175.900 0.005 0.000 1.102 15 Y CA -0.152 57.948 58.100 0.001 0.000 1.261 15 Y CB 0.383 38.845 38.460 0.003 0.000 1.096 15 Y HN 0.372 nan 8.280 nan 0.000 0.546 16 G N -0.836 108.058 108.800 0.156 0.000 2.428 16 G HA2 0.329 4.292 3.960 0.006 0.000 0.304 16 G HA3 0.329 4.292 3.960 0.006 0.000 0.304 16 G C -1.900 173.074 174.900 0.124 0.000 1.303 16 G CA -0.727 44.442 45.100 0.115 0.000 0.825 16 G HN -0.143 nan 8.290 nan 0.000 0.484 17 V N -0.186 119.821 119.914 0.155 0.000 2.686 17 V HA 0.555 4.678 4.120 0.006 0.000 0.295 17 V C -0.009 176.242 176.094 0.262 0.000 1.055 17 V CA -0.221 62.198 62.300 0.199 0.000 1.050 17 V CB 1.201 33.224 31.823 0.334 0.000 0.984 17 V HN 0.644 nan 8.190 nan 0.000 0.482 18 V N 7.543 127.560 119.914 0.171 0.000 2.435 18 V HA 0.481 4.605 4.120 0.006 0.000 0.290 18 V C -0.914 175.266 176.094 0.143 0.000 1.030 18 V CA -0.549 61.865 62.300 0.190 0.000 0.881 18 V CB 1.433 33.319 31.823 0.104 0.000 0.983 18 V HN 0.814 nan 8.190 nan 0.000 0.445 19 Y N 2.673 123.019 120.300 0.076 0.000 2.446 19 Y HA 0.455 5.008 4.550 0.005 0.000 0.345 19 Y C 0.296 176.234 175.900 0.064 0.000 0.984 19 Y CA -0.939 57.197 58.100 0.060 0.000 1.058 19 Y CB 1.866 40.349 38.460 0.039 0.000 1.220 19 Y HN 0.523 nan 8.280 nan 0.000 0.455 20 K N 2.373 122.865 120.400 0.152 0.000 2.322 20 K HA 0.753 5.077 4.320 0.006 0.000 0.283 20 K C -1.050 175.570 176.600 0.033 0.000 1.042 20 K CA -0.086 56.223 56.287 0.037 0.000 0.958 20 K CB 0.395 32.839 32.500 -0.093 0.000 0.984 20 K HN 0.795 nan 8.250 nan 0.000 0.473 21 A N 4.003 126.812 122.820 -0.018 0.000 2.594 21 A HA 0.535 4.858 4.320 0.006 0.000 0.291 21 A C -1.473 176.141 177.584 0.050 0.000 1.105 21 A CA -0.919 51.146 52.037 0.046 0.000 0.694 21 A CB 1.519 20.567 19.000 0.079 0.000 1.291 21 A HN 0.827 nan 8.150 nan 0.000 0.410 22 R N 1.230 121.789 120.500 0.098 0.000 2.494 22 R HA 0.313 4.656 4.340 0.006 0.000 0.305 22 R C -0.934 175.424 176.300 0.096 0.000 0.959 22 R CA -0.654 55.487 56.100 0.068 0.000 0.864 22 R CB 0.972 31.274 30.300 0.003 0.000 1.159 22 R HN 0.786 nan 8.270 nan 0.000 0.446 23 N N 3.832 122.555 118.700 0.039 0.000 2.406 23 N HA -0.018 4.726 4.740 0.006 0.000 0.265 23 N C 0.055 175.448 175.510 -0.195 0.000 1.203 23 N CA 0.395 53.321 53.050 -0.207 0.000 0.945 23 N CB 0.901 39.294 38.487 -0.158 0.000 1.165 23 N HN 0.631 nan 8.380 nan 0.000 0.485 24 K N 2.822 123.080 120.400 -0.237 0.000 2.362 24 K HA -0.118 4.206 4.320 0.006 0.000 0.202 24 K C 1.251 177.765 176.600 -0.142 0.000 1.045 24 K CA 0.818 57.012 56.287 -0.155 0.000 0.936 24 K CB 0.401 32.812 32.500 -0.149 0.000 0.747 24 K HN 0.530 nan 8.250 nan 0.000 0.467 25 L N -0.054 121.059 121.223 -0.182 0.000 2.140 25 L HA -0.088 4.256 4.340 0.006 0.000 0.201 25 L C 2.632 179.445 176.870 -0.095 0.000 1.191 25 L CA 1.597 56.356 54.840 -0.135 0.000 0.825 25 L CB -1.168 40.798 42.059 -0.155 0.000 0.970 25 L HN 0.259 nan 8.230 nan 0.000 0.477 26 T N -2.163 112.336 114.554 -0.091 0.000 2.897 26 T HA -0.084 4.270 4.350 0.006 0.000 0.271 26 T C 1.403 176.080 174.700 -0.039 0.000 1.084 26 T CA 1.092 63.160 62.100 -0.052 0.000 1.123 26 T CB -0.386 68.460 68.868 -0.036 0.000 0.865 26 T HN 0.714 nan 8.240 nan 0.000 0.496 27 G N 0.898 109.669 108.800 -0.049 0.000 2.179 27 G HA2 -0.281 3.683 3.960 0.006 0.000 0.260 27 G HA3 -0.281 3.683 3.960 0.006 0.000 0.260 27 G C -0.149 174.743 174.900 -0.012 0.000 0.977 27 G CA 0.249 45.330 45.100 -0.032 0.000 0.641 27 G HN 0.811 nan 8.290 nan 0.000 0.533 28 E N 0.020 120.220 120.200 -0.000 0.000 2.442 28 E HA 0.352 4.705 4.350 0.006 0.000 0.262 28 E C 0.170 176.789 176.600 0.032 0.000 1.004 28 E CA -0.138 56.279 56.400 0.027 0.000 0.928 28 E CB 0.649 30.379 29.700 0.050 0.000 0.937 28 E HN 0.121 nan 8.360 nan 0.000 0.446 29 V N 5.766 125.686 119.914 0.009 0.000 2.394 29 V HA 0.310 4.434 4.120 0.006 0.000 0.282 29 V C 0.050 176.135 176.094 -0.015 0.000 1.031 29 V CA -0.298 61.959 62.300 -0.072 0.000 0.881 29 V CB 1.067 32.773 31.823 -0.195 0.000 0.982 29 V HN 0.528 nan 8.190 nan 0.000 0.451 30 V N 2.545 122.463 119.914 0.005 0.000 3.167 30 V HA 1.021 5.144 4.120 0.006 0.000 0.310 30 V C -0.184 176.000 176.094 0.151 0.000 1.207 30 V CA -1.093 61.281 62.300 0.124 0.000 1.059 30 V CB 2.033 33.931 31.823 0.125 0.000 1.079 30 V HN 0.942 nan 8.190 nan 0.000 0.446 31 A N 1.701 124.677 122.820 0.261 0.000 2.276 31 A HA 0.824 5.147 4.320 0.006 0.000 0.316 31 A C -0.927 176.773 177.584 0.195 0.000 1.229 31 A CA -0.435 51.770 52.037 0.279 0.000 0.851 31 A CB 0.804 19.985 19.000 0.300 0.000 1.165 31 A HN 1.244 nan 8.150 nan 0.000 0.513 32 L N 2.553 123.858 121.223 0.137 0.000 2.298 32 L HA 0.478 4.821 4.340 0.006 0.000 0.284 32 L C 0.011 176.988 176.870 0.179 0.000 1.013 32 L CA -0.122 54.748 54.840 0.049 0.000 0.824 32 L CB 1.155 43.140 42.059 -0.123 0.000 1.221 32 L HN 0.679 nan 8.230 nan 0.000 0.418 33 K N 4.804 125.327 120.400 0.206 0.000 2.213 33 K HA 0.328 4.652 4.320 0.006 0.000 0.270 33 K C -0.704 175.999 176.600 0.172 0.000 1.002 33 K CA -0.678 55.744 56.287 0.224 0.000 0.868 33 K CB 0.854 33.523 32.500 0.281 0.000 1.093 33 K HN 0.443 nan 8.250 nan 0.000 0.454 34 K N 6.986 127.478 120.400 0.152 0.000 2.281 34 K HA 0.189 4.513 4.320 0.006 0.000 0.272 34 K C -0.331 176.254 176.600 -0.025 0.000 1.048 34 K CA -0.659 55.633 56.287 0.010 0.000 0.898 34 K CB 0.502 33.037 32.500 0.059 0.000 1.128 34 K HN 0.566 nan 8.250 nan 0.000 0.460 35 I N 2.927 123.432 120.570 -0.108 0.000 2.581 35 I HA 0.389 4.562 4.170 0.006 0.000 0.288 35 I C 0.968 177.052 176.117 -0.055 0.000 1.047 35 I CA 0.295 61.570 61.300 -0.042 0.000 1.374 35 I CB 0.697 38.641 38.000 -0.094 0.000 1.423 35 I HN 0.846 nan 8.210 nan 0.000 0.549 45 P HA 0.305 nan 4.420 nan 0.000 0.267 45 P C 0.900 178.187 177.300 -0.022 0.000 1.205 45 P CA 0.118 63.210 63.100 -0.013 0.000 0.765 45 P CB 0.895 32.585 31.700 -0.015 0.000 0.828 46 S N 1.522 117.222 115.700 0.000 0.000 2.374 46 S HA -0.208 4.266 4.470 0.006 0.000 0.227 46 S C 1.925 176.519 174.600 -0.010 0.000 1.037 46 S CA 2.041 60.243 58.200 0.002 0.000 1.024 46 S CB -0.998 62.210 63.200 0.013 0.000 0.861 46 S HN 0.807 nan 8.310 nan 0.000 0.456 47 T N 1.358 115.907 114.554 -0.008 0.000 2.684 47 T HA -0.114 4.239 4.350 0.006 0.000 0.267 47 T C 1.939 176.626 174.700 -0.022 0.000 1.036 47 T CA 1.377 63.472 62.100 -0.009 0.000 1.148 47 T CB -0.785 68.082 68.868 -0.002 0.000 0.863 47 T HN 0.383 nan 8.240 nan 0.000 0.436 48 A N 2.010 124.808 122.820 -0.037 0.000 1.883 48 A HA 0.028 4.352 4.320 0.006 0.000 0.217 48 A C 2.482 180.020 177.584 -0.076 0.000 1.186 48 A CA 1.615 53.616 52.037 -0.061 0.000 0.624 48 A CB -0.802 18.148 19.000 -0.083 0.000 0.822 48 A HN 0.491 nan 8.150 nan 0.000 0.444 49 I N 0.020 120.540 120.570 -0.084 0.000 2.208 49 I HA -0.232 3.942 4.170 0.006 0.000 0.245 49 I C 2.604 178.695 176.117 -0.043 0.000 1.097 49 I CA 1.548 62.799 61.300 -0.081 0.000 1.363 49 I CB -1.309 36.654 38.000 -0.062 0.000 1.051 49 I HN 0.391 nan 8.210 nan 0.000 0.413 50 R N 0.331 120.816 120.500 -0.025 0.000 2.075 50 R HA -0.195 4.148 4.340 0.006 0.000 0.232 50 R C 2.150 178.444 176.300 -0.011 0.000 1.126 50 R CA 1.345 57.438 56.100 -0.011 0.000 0.963 50 R CB -0.402 29.896 30.300 -0.003 0.000 0.858 50 R HN 0.313 nan 8.270 nan 0.000 0.435 51 E N 1.347 121.538 120.200 -0.015 0.000 2.051 51 E HA -0.169 4.184 4.350 0.006 0.000 0.192 51 E C 1.831 178.423 176.600 -0.013 0.000 0.991 51 E CA 1.170 57.566 56.400 -0.008 0.000 0.799 51 E CB -0.094 29.601 29.700 -0.008 0.000 0.748 51 E HN 0.054 nan 8.360 nan 0.000 0.449 52 I N 0.784 121.334 120.570 -0.034 0.000 2.208 52 I HA -0.221 3.952 4.170 0.006 0.000 0.245 52 I C 2.305 178.404 176.117 -0.030 0.000 1.097 52 I CA 1.265 62.540 61.300 -0.042 0.000 1.363 52 I CB -1.328 36.625 38.000 -0.078 0.000 1.051 52 I HN 0.088 nan 8.210 nan 0.000 0.413 53 S N 0.650 116.333 115.700 -0.027 0.000 2.400 53 S HA -0.139 4.334 4.470 0.006 0.000 0.232 53 S C 2.081 176.677 174.600 -0.006 0.000 1.025 53 S CA 1.067 59.257 58.200 -0.018 0.000 0.993 53 S CB -0.314 62.880 63.200 -0.010 0.000 0.808 53 S HN 0.393 nan 8.310 nan 0.000 0.478 54 L N 0.941 122.164 121.223 0.000 0.000 2.093 54 L HA -0.062 4.281 4.340 0.006 0.000 0.208 54 L C 2.117 178.992 176.870 0.009 0.000 1.085 54 L CA 0.910 55.755 54.840 0.009 0.000 0.755 54 L CB -0.563 41.505 42.059 0.015 0.000 0.904 54 L HN 0.300 nan 8.230 nan 0.000 0.435 55 L N -0.278 120.953 121.223 0.014 0.000 2.187 55 L HA -0.232 4.111 4.340 0.006 0.000 0.213 55 L C 2.503 179.389 176.870 0.027 0.000 1.100 55 L CA 1.217 56.076 54.840 0.031 0.000 0.765 55 L CB -0.552 41.541 42.059 0.056 0.000 0.904 55 L HN 0.277 nan 8.230 nan 0.000 0.437 56 K N 0.126 120.529 120.400 0.005 0.000 2.280 56 K HA -0.159 4.165 4.320 0.006 0.000 0.202 56 K C 1.647 178.253 176.600 0.010 0.000 1.047 56 K CA 1.056 57.341 56.287 -0.003 0.000 0.942 56 K CB 0.103 32.592 32.500 -0.019 0.000 0.739 56 K HN 0.440 nan 8.250 nan 0.000 0.457 57 E N 0.069 120.276 120.200 0.013 0.000 2.447 57 E HA -0.046 4.308 4.350 0.006 0.000 0.195 57 E C -0.046 176.569 176.600 0.026 0.000 1.028 57 E CA -0.095 56.317 56.400 0.019 0.000 0.876 57 E CB 0.293 30.006 29.700 0.021 0.000 0.885 57 E HN 0.023 nan 8.360 nan 0.000 0.500 58 L N 3.134 124.367 121.223 0.017 0.000 2.376 58 L HA 0.074 4.418 4.340 0.006 0.000 0.250 58 L C -0.831 176.121 176.870 0.136 0.000 1.335 58 L CA 0.170 55.040 54.840 0.049 0.000 1.214 58 L CB -0.494 41.553 42.059 -0.021 0.000 1.395 58 L HN -0.111 nan 8.230 nan 0.000 0.424 59 N N 2.645 121.403 118.700 0.097 0.000 2.421 59 N HA 0.354 5.097 4.740 0.006 0.000 0.285 59 N C -1.055 174.273 175.510 -0.303 0.000 1.027 59 N CA -0.413 52.610 53.050 -0.046 0.000 0.918 59 N CB 1.401 39.867 38.487 -0.035 0.000 1.152 59 N HN 0.542 nan 8.380 nan 0.000 0.485 60 H N 0.825 119.631 119.070 -0.440 0.000 3.079 60 H HA 0.265 4.824 4.556 0.006 0.000 0.356 60 H C -2.193 172.942 175.328 -0.322 0.000 1.221 60 H CA -1.038 54.640 56.048 -0.616 0.000 1.185 60 H CB 1.950 31.052 29.762 -1.099 0.000 1.882 60 H HN 0.208 nan 8.280 nan 0.000 0.543 61 P HA -0.052 nan 4.420 nan 0.000 0.221 61 P C -0.219 177.007 177.300 -0.124 0.000 1.145 61 P CA 1.269 64.169 63.100 -0.334 0.000 0.795 61 P CB 0.188 31.645 31.700 -0.405 0.000 0.775 62 N N -1.105 117.649 118.700 0.090 0.000 2.279 62 N HA 0.125 4.868 4.740 0.006 0.000 0.226 62 N C -0.529 175.028 175.510 0.078 0.000 1.126 62 N CA -0.057 53.060 53.050 0.113 0.000 0.846 62 N CB 0.278 38.841 38.487 0.127 0.000 1.050 62 N HN 0.015 nan 8.380 nan 0.000 0.502 63 I N 1.316 121.920 120.570 0.056 0.000 2.447 63 I HA 0.228 4.401 4.170 0.006 0.000 0.287 63 I C 0.066 176.209 176.117 0.042 0.000 1.023 63 I CA -1.122 60.198 61.300 0.034 0.000 1.083 63 I CB 1.607 39.593 38.000 -0.023 0.000 1.245 63 I HN -0.237 nan 8.210 nan 0.000 0.434 64 V N 6.431 126.375 119.914 0.050 0.000 2.509 64 V HA -0.057 4.067 4.120 0.006 0.000 0.297 64 V C 1.004 177.196 176.094 0.164 0.000 1.014 64 V CA -0.082 62.249 62.300 0.052 0.000 1.127 64 V CB -0.021 31.774 31.823 -0.046 0.000 0.925 64 V HN 0.679 nan 8.190 nan 0.000 0.480 65 K N 4.964 125.456 120.400 0.152 0.000 2.416 65 K HA 0.175 4.499 4.320 0.006 0.000 0.283 65 K C -0.439 176.317 176.600 0.260 0.000 1.037 65 K CA -0.678 55.705 56.287 0.159 0.000 0.995 65 K CB 0.554 33.101 32.500 0.079 0.000 0.938 65 K HN 0.537 nan 8.250 nan 0.000 0.475 66 L N 7.022 128.355 121.223 0.184 0.000 2.295 66 L HA 0.134 4.477 4.340 0.006 0.000 0.288 66 L C 0.501 177.301 176.870 -0.116 0.000 1.079 66 L CA 0.248 55.029 54.840 -0.099 0.000 0.830 66 L CB 0.441 42.421 42.059 -0.132 0.000 1.200 66 L HN 0.842 nan 8.230 nan 0.000 0.438 67 L N 2.934 124.079 121.223 -0.131 0.000 2.044 67 L HA 0.145 4.489 4.340 0.006 0.000 0.205 67 L C 0.282 177.113 176.870 -0.066 0.000 1.075 67 L CA 0.837 55.645 54.840 -0.054 0.000 0.747 67 L CB -0.161 41.896 42.059 -0.002 0.000 0.903 67 L HN 0.631 nan 8.230 nan 0.000 0.435 68 D N -2.077 118.251 120.400 -0.121 0.000 2.623 68 D HA 0.367 5.010 4.640 0.006 0.000 0.241 68 D C -1.392 174.834 176.300 -0.123 0.000 1.241 68 D CA -0.243 53.711 54.000 -0.077 0.000 0.788 68 D CB 3.555 44.358 40.800 0.004 0.000 1.413 68 D HN -0.377 nan 8.370 nan 0.000 0.429 69 V N 2.005 121.879 119.914 -0.067 0.000 2.487 69 V HA 0.496 4.620 4.120 0.006 0.000 0.298 69 V C -0.199 175.910 176.094 0.025 0.000 1.028 69 V CA -0.529 61.737 62.300 -0.057 0.000 0.860 69 V CB 1.610 33.394 31.823 -0.065 0.000 0.991 69 V HN 0.349 nan 8.190 nan 0.000 0.427 70 I N 4.803 125.421 120.570 0.079 0.000 2.411 70 I HA 0.400 4.573 4.170 0.006 0.000 0.284 70 I C -0.780 175.490 176.117 0.256 0.000 1.012 70 I CA -0.589 60.810 61.300 0.164 0.000 1.119 70 I CB 1.272 39.381 38.000 0.182 0.000 1.261 70 I HN 0.572 nan 8.210 nan 0.000 0.448 71 H N 5.439 124.556 119.070 0.080 0.000 2.541 71 H HA 0.634 5.194 4.556 0.005 0.000 0.316 71 H C -0.754 174.619 175.328 0.075 0.000 1.043 71 H CA -0.594 55.488 56.048 0.057 0.000 1.232 71 H CB 1.120 30.892 29.762 0.017 0.000 1.406 71 H HN 0.681 nan 8.280 nan 0.000 0.469 72 T N 2.004 116.618 114.554 0.101 0.000 3.041 72 T HA 0.295 4.649 4.350 0.006 0.000 0.321 72 T C -0.565 174.131 174.700 -0.007 0.000 1.184 72 T CA -0.861 61.228 62.100 -0.018 0.000 1.050 72 T CB 1.314 70.233 68.868 0.085 0.000 1.159 72 T HN 0.671 nan 8.240 nan 0.000 0.469 73 E N 1.730 121.884 120.200 -0.076 0.000 2.694 73 E HA -0.243 4.111 4.350 0.006 0.000 0.272 73 E C -0.115 176.471 176.600 -0.024 0.000 1.040 73 E CA 0.570 56.952 56.400 -0.030 0.000 0.809 73 E CB -1.866 27.853 29.700 0.031 0.000 1.389 73 E HN 0.935 nan 8.360 nan 0.000 0.413 74 N N -1.471 117.163 118.700 -0.111 0.000 2.828 74 N HA -0.155 4.588 4.740 0.006 0.000 0.248 74 N C -0.149 175.520 175.510 0.266 0.000 1.044 74 N CA 1.580 54.687 53.050 0.094 0.000 0.851 74 N CB -0.561 37.964 38.487 0.063 0.000 1.136 74 N HN 0.236 nan 8.380 nan 0.000 0.572 75 K N 0.598 121.101 120.400 0.170 0.000 2.098 75 K HA 0.575 4.899 4.320 0.006 0.000 0.258 75 K C -0.353 176.299 176.600 0.087 0.000 0.973 75 K CA -0.775 55.534 56.287 0.037 0.000 0.898 75 K CB 1.181 33.649 32.500 -0.054 0.000 1.057 75 K HN 0.153 nan 8.250 nan 0.000 0.447 76 L N 3.671 124.742 121.223 -0.253 0.000 2.376 76 L HA 0.418 4.761 4.340 0.006 0.000 0.275 76 L C -1.768 174.854 176.870 -0.413 0.000 0.987 76 L CA -0.432 54.267 54.840 -0.236 0.000 0.828 76 L CB 0.947 42.848 42.059 -0.263 0.000 1.249 76 L HN 0.477 nan 8.230 nan 0.000 0.409 77 Y N 5.086 125.369 120.300 -0.028 0.000 2.409 77 Y HA 0.646 5.199 4.550 0.005 0.000 0.343 77 Y C -0.570 175.258 175.900 -0.121 0.000 0.973 77 Y CA -0.844 57.215 58.100 -0.069 0.000 1.064 77 Y CB 1.849 40.253 38.460 -0.093 0.000 1.207 77 Y HN 0.331 nan 8.280 nan 0.000 0.452 78 L N 4.178 125.399 121.223 -0.002 0.000 2.313 78 L HA 0.579 4.922 4.340 0.006 0.000 0.283 78 L C -0.741 175.967 176.870 -0.270 0.000 1.013 78 L CA -1.065 53.652 54.840 -0.205 0.000 0.816 78 L CB 1.749 43.675 42.059 -0.221 0.000 1.236 78 L HN 0.385 nan 8.230 nan 0.000 0.419 79 V N 4.472 124.165 119.914 -0.368 0.000 2.370 79 V HA 0.493 4.617 4.120 0.006 0.000 0.279 79 V C -0.689 175.207 176.094 -0.329 0.000 1.029 79 V CA -0.070 62.066 62.300 -0.272 0.000 0.870 79 V CB 1.108 32.812 31.823 -0.199 0.000 0.984 79 V HN 0.457 nan 8.190 nan 0.000 0.451 80 F N 3.899 123.856 119.950 0.012 0.000 2.575 80 F HA 0.482 5.013 4.527 0.005 0.000 0.330 80 F C 0.506 176.344 175.800 0.063 0.000 1.056 80 F CA -0.747 57.275 58.000 0.036 0.000 0.964 80 F CB 1.338 40.359 39.000 0.035 0.000 1.258 80 F HN 0.601 nan 8.300 nan 0.000 0.484 81 E N 1.471 121.844 120.200 0.289 0.000 2.437 81 E HA 0.003 4.357 4.350 0.006 0.000 0.263 81 E C -1.451 175.276 176.600 0.211 0.000 1.030 81 E CA -0.207 56.313 56.400 0.200 0.000 0.934 81 E CB 0.579 30.360 29.700 0.136 0.000 0.943 81 E HN 0.480 nan 8.360 nan 0.000 0.444 82 F N 4.525 124.493 119.950 0.030 0.000 2.408 82 F HA 0.432 4.961 4.527 0.005 0.000 0.344 82 F C -1.437 174.316 175.800 -0.078 0.000 1.112 82 F CA -0.780 57.198 58.000 -0.036 0.000 1.096 82 F CB 0.712 39.665 39.000 -0.078 0.000 1.129 82 F HN 0.394 nan 8.300 nan 0.000 0.486 83 L N 6.132 126.840 121.223 -0.859 0.000 2.362 83 L HA 0.345 4.689 4.340 0.006 0.000 0.271 83 L C 0.425 176.670 176.870 -1.042 0.000 1.002 83 L CA -0.392 54.048 54.840 -0.667 0.000 0.818 83 L CB 1.866 43.734 42.059 -0.319 0.000 1.298 83 L HN 0.666 nan 8.230 nan 0.000 0.420 84 H N -0.296 118.436 119.070 -0.564 0.000 2.428 84 H HA 0.077 4.637 4.556 0.005 0.000 0.296 84 H C 0.181 175.376 175.328 -0.222 0.000 1.062 84 H CA 0.973 56.819 56.048 -0.338 0.000 1.350 84 H CB 0.312 30.040 29.762 -0.057 0.000 1.403 84 H HN 0.507 nan 8.280 nan 0.000 0.533 85 Q N 0.465 120.206 119.800 -0.098 0.000 2.456 85 Q HA 0.255 4.598 4.340 0.006 0.000 0.283 85 Q C -1.555 174.376 176.000 -0.115 0.000 1.084 85 Q CA -1.071 54.688 55.803 -0.073 0.000 0.801 85 Q CB 2.087 30.807 28.738 -0.029 0.000 1.434 85 Q HN 0.304 nan 8.270 nan 0.000 0.419 86 D N 0.619 120.978 120.400 -0.069 0.000 2.340 86 D HA 0.185 4.828 4.640 0.006 0.000 0.243 86 D C 0.360 176.652 176.300 -0.013 0.000 0.988 86 D CA -0.744 53.208 54.000 -0.079 0.000 0.959 86 D CB 0.907 41.658 40.800 -0.081 0.000 1.226 86 D HN 0.461 nan 8.370 nan 0.000 0.509 87 L N 0.577 121.779 121.223 -0.035 0.000 2.131 87 L HA -0.050 4.294 4.340 0.006 0.000 0.210 87 L C 2.028 178.966 176.870 0.113 0.000 1.092 87 L CA 1.776 56.649 54.840 0.056 0.000 0.759 87 L CB -0.641 41.408 42.059 -0.016 0.000 0.903 87 L HN 0.657 nan 8.230 nan 0.000 0.435 88 K N -0.395 120.034 120.400 0.048 0.000 2.026 88 K HA -0.232 4.092 4.320 0.006 0.000 0.208 88 K C 2.180 178.826 176.600 0.076 0.000 1.048 88 K CA 1.718 58.039 56.287 0.057 0.000 0.929 88 K CB -0.057 32.457 32.500 0.023 0.000 0.713 88 K HN 0.267 nan 8.250 nan 0.000 0.439 89 K N -0.264 120.182 120.400 0.076 0.000 2.057 89 K HA -0.159 4.164 4.320 0.006 0.000 0.207 89 K C 1.979 178.666 176.600 0.145 0.000 1.049 89 K CA 1.590 57.930 56.287 0.088 0.000 0.931 89 K CB -0.264 32.280 32.500 0.074 0.000 0.714 89 K HN 0.122 nan 8.250 nan 0.000 0.440 90 F N 1.337 121.299 119.950 0.021 0.000 2.146 90 F HA -0.102 4.428 4.527 0.005 0.000 0.298 90 F C 1.962 177.798 175.800 0.060 0.000 1.096 90 F CA 1.364 59.392 58.000 0.046 0.000 1.275 90 F CB -0.095 38.946 39.000 0.069 0.000 1.008 90 F HN -0.052 nan 8.300 nan 0.000 0.480 91 M N -0.243 119.371 119.600 0.023 0.000 2.117 91 M HA -0.215 4.269 4.480 0.006 0.000 0.262 91 M C 1.779 178.032 176.300 -0.078 0.000 1.065 91 M CA 1.750 57.010 55.300 -0.067 0.000 1.114 91 M CB -0.623 32.002 32.600 0.043 0.000 1.361 91 M HN 0.029 nan 8.290 nan 0.000 0.408 92 D N 0.610 121.000 120.400 -0.018 0.000 2.097 92 D HA -0.100 4.544 4.640 0.006 0.000 0.195 92 D C 1.942 178.218 176.300 -0.041 0.000 0.989 92 D CA 1.683 55.676 54.000 -0.011 0.000 0.827 92 D CB -0.210 40.601 40.800 0.019 0.000 0.966 92 D HN 0.323 nan 8.370 nan 0.000 0.456 93 A N 0.175 122.965 122.820 -0.050 0.000 1.972 93 A HA -0.091 4.232 4.320 0.006 0.000 0.219 93 A C 2.083 179.593 177.584 -0.124 0.000 1.169 93 A CA 1.383 53.387 52.037 -0.055 0.000 0.635 93 A CB -0.134 18.868 19.000 0.004 0.000 0.810 93 A HN 0.145 nan 8.150 nan 0.000 0.446 94 S N -0.543 115.009 115.700 -0.247 0.000 2.582 94 S HA 0.429 4.903 4.470 0.006 0.000 0.234 94 S C 1.639 176.145 174.600 -0.157 0.000 0.961 94 S CA 0.287 58.329 58.200 -0.265 0.000 0.953 94 S CB 0.278 63.169 63.200 -0.515 0.000 0.800 94 S HN 0.712 nan 8.310 nan 0.000 0.471 95 A N 1.774 124.531 122.820 -0.106 0.000 1.933 95 A HA 0.014 4.337 4.320 0.006 0.000 0.218 95 A C 1.900 179.451 177.584 -0.055 0.000 1.175 95 A CA 1.052 53.048 52.037 -0.069 0.000 0.628 95 A CB -0.504 18.468 19.000 -0.045 0.000 0.814 95 A HN 0.506 nan 8.150 nan 0.000 0.444 96 L N -1.124 120.070 121.223 -0.049 0.000 2.156 96 L HA -0.093 4.251 4.340 0.006 0.000 0.208 96 L C 2.786 179.632 176.870 -0.039 0.000 1.095 96 L CA 1.875 56.693 54.840 -0.037 0.000 0.770 96 L CB -0.546 41.496 42.059 -0.028 0.000 0.914 96 L HN 0.602 nan 8.230 nan 0.000 0.439 97 T N -1.777 112.748 114.554 -0.048 0.000 3.034 97 T HA 0.302 4.655 4.350 0.006 0.000 0.248 97 T C 0.854 175.525 174.700 -0.048 0.000 1.040 97 T CA 0.623 62.698 62.100 -0.043 0.000 1.107 97 T CB 0.245 69.088 68.868 -0.040 0.000 0.932 97 T HN 0.483 nan 8.240 nan 0.000 0.474 98 G N 1.120 109.880 108.800 -0.068 0.000 2.705 98 G HA2 -0.096 3.867 3.960 0.006 0.000 0.686 98 G HA3 -0.096 3.867 3.960 0.006 0.000 0.686 98 G C -0.621 174.236 174.900 -0.072 0.000 1.285 98 G CA -0.479 44.582 45.100 -0.066 0.000 0.800 98 G HN 0.631 nan 8.290 nan 0.000 0.611 99 I N 2.802 123.332 120.570 -0.067 0.000 2.556 99 I HA 0.215 4.389 4.170 0.006 0.000 0.284 99 I C -1.450 174.677 176.117 0.017 0.000 1.114 99 I CA -1.506 59.776 61.300 -0.029 0.000 1.418 99 I CB 0.886 38.915 38.000 0.049 0.000 1.394 99 I HN 0.273 nan 8.210 nan 0.000 0.552 100 P HA -0.071 nan 4.420 nan 0.000 0.265 100 P C 0.585 177.900 177.300 0.025 0.000 1.193 100 P CA -0.258 62.850 63.100 0.014 0.000 0.765 100 P CB 0.576 32.280 31.700 0.005 0.000 0.823 101 L N 7.038 128.282 121.223 0.036 0.000 2.051 101 L HA -0.146 4.198 4.340 0.006 0.000 0.214 101 L C -0.953 175.933 176.870 0.027 0.000 1.076 101 L CA 2.634 57.514 54.840 0.067 0.000 0.758 101 L CB -2.051 40.050 42.059 0.070 0.000 0.890 101 L HN 0.400 nan 8.230 nan 0.000 0.433 102 P HA -0.157 nan 4.420 nan 0.000 0.217 102 P C 1.883 179.135 177.300 -0.080 0.000 1.150 102 P CA 1.114 64.176 63.100 -0.064 0.000 0.832 102 P CB -0.069 31.593 31.700 -0.063 0.000 0.787 103 L N -0.993 120.173 121.223 -0.094 0.000 2.131 103 L HA -0.015 4.329 4.340 0.006 0.000 0.206 103 L C 2.153 178.882 176.870 -0.235 0.000 1.087 103 L CA 1.460 56.158 54.840 -0.235 0.000 0.767 103 L CB -1.100 40.822 42.059 -0.229 0.000 0.917 103 L HN -0.148 nan 8.230 nan 0.000 0.441 104 I N -0.290 120.274 120.570 -0.011 0.000 2.163 104 I HA -0.352 3.821 4.170 0.006 0.000 0.243 104 I C 2.553 178.790 176.117 0.201 0.000 1.085 104 I CA 1.717 63.116 61.300 0.164 0.000 1.347 104 I CB -0.387 37.774 38.000 0.270 0.000 1.044 104 I HN 0.312 nan 8.210 nan 0.000 0.408 105 K N 0.494 120.984 120.400 0.150 0.000 2.057 105 K HA -0.219 4.105 4.320 0.006 0.000 0.207 105 K C 2.358 179.084 176.600 0.210 0.000 1.049 105 K CA 1.842 58.226 56.287 0.162 0.000 0.931 105 K CB -0.124 32.285 32.500 -0.151 0.000 0.714 105 K HN 0.140 nan 8.250 nan 0.000 0.440 106 S N -0.483 115.261 115.700 0.073 0.000 2.356 106 S HA -0.163 4.310 4.470 0.006 0.000 0.223 106 S C 1.915 176.668 174.600 0.255 0.000 1.032 106 S CA 1.048 59.306 58.200 0.096 0.000 1.005 106 S CB -0.395 62.788 63.200 -0.027 0.000 0.867 106 S HN 0.400 nan 8.310 nan 0.000 0.449 107 Y N 1.164 121.531 120.300 0.111 0.000 2.145 107 Y HA -0.014 4.539 4.550 0.006 0.000 0.286 107 Y C 2.341 178.286 175.900 0.075 0.000 1.145 107 Y CA 0.636 58.785 58.100 0.082 0.000 1.148 107 Y CB -1.324 37.190 38.460 0.091 0.000 0.981 107 Y HN 0.295 nan 8.280 nan 0.000 0.507 108 L N -0.784 120.603 121.223 0.273 0.000 2.042 108 L HA -0.228 4.116 4.340 0.006 0.000 0.210 108 L C 2.254 179.184 176.870 0.100 0.000 1.076 108 L CA 1.561 56.492 54.840 0.152 0.000 0.749 108 L CB -1.248 40.851 42.059 0.066 0.000 0.893 108 L HN 0.138 nan 8.230 nan 0.000 0.432 109 F N 0.200 120.084 119.950 -0.110 0.000 2.075 109 F HA -0.264 4.266 4.527 0.006 0.000 0.297 109 F C 2.547 178.205 175.800 -0.237 0.000 1.113 109 F CA 2.059 59.761 58.000 -0.497 0.000 1.218 109 F CB -0.405 38.311 39.000 -0.473 0.000 0.984 109 F HN 0.221 nan 8.300 nan 0.000 0.472 110 Q N 0.048 119.858 119.800 0.017 0.000 2.096 110 Q HA -0.209 4.134 4.340 0.006 0.000 0.204 110 Q C 2.347 178.294 176.000 -0.088 0.000 0.982 110 Q CA 2.053 57.832 55.803 -0.040 0.000 0.850 110 Q CB -0.405 28.380 28.738 0.078 0.000 0.901 110 Q HN 0.467 nan 8.270 nan 0.000 0.422 111 L N 0.246 121.439 121.223 -0.051 0.000 2.046 111 L HA -0.214 4.129 4.340 0.006 0.000 0.208 111 L C 2.306 179.118 176.870 -0.097 0.000 1.077 111 L CA 0.920 55.727 54.840 -0.054 0.000 0.747 111 L CB -0.431 41.612 42.059 -0.027 0.000 0.896 111 L HN 0.255 nan 8.230 nan 0.000 0.432 112 L N -0.810 120.325 121.223 -0.148 0.000 2.083 112 L HA -0.234 4.109 4.340 0.006 0.000 0.209 112 L C 2.732 179.458 176.870 -0.240 0.000 1.083 112 L CA 1.236 55.970 54.840 -0.176 0.000 0.752 112 L CB -0.454 41.479 42.059 -0.209 0.000 0.899 112 L HN 0.345 nan 8.230 nan 0.000 0.433 113 Q N -0.398 119.206 119.800 -0.327 0.000 2.050 113 Q HA -0.160 4.183 4.340 0.006 0.000 0.202 113 Q C 2.329 178.153 176.000 -0.293 0.000 0.980 113 Q CA 1.505 57.143 55.803 -0.276 0.000 0.840 113 Q CB -0.440 28.159 28.738 -0.233 0.000 0.898 113 Q HN 0.615 nan 8.270 nan 0.000 0.424 114 G N 1.047 109.681 108.800 -0.278 0.000 2.446 114 G HA2 -0.246 3.717 3.960 0.006 0.000 0.217 114 G HA3 -0.246 3.717 3.960 0.006 0.000 0.217 114 G C 1.410 176.111 174.900 -0.332 0.000 1.168 114 G CA 0.664 45.524 45.100 -0.400 0.000 0.771 114 G HN 0.173 nan 8.290 nan 0.000 0.551 115 L N 0.636 121.728 121.223 -0.219 0.000 2.046 115 L HA -0.056 4.288 4.340 0.006 0.000 0.208 115 L C 3.464 180.085 176.870 -0.416 0.000 1.077 115 L CA 0.955 55.589 54.840 -0.344 0.000 0.747 115 L CB -0.520 41.377 42.059 -0.270 0.000 0.896 115 L HN 0.319 nan 8.230 nan 0.000 0.432 116 A N 0.115 122.814 122.820 -0.202 0.000 1.917 116 A HA -0.306 4.017 4.320 0.006 0.000 0.219 116 A C 2.168 179.728 177.584 -0.041 0.000 1.182 116 A CA 1.980 53.975 52.037 -0.070 0.000 0.633 116 A CB -0.903 18.062 19.000 -0.058 0.000 0.819 116 A HN 0.413 nan 8.150 nan 0.000 0.448 117 F N 0.494 120.280 119.950 -0.274 0.000 2.051 117 F HA -0.234 4.296 4.527 0.006 0.000 0.296 117 F C 2.573 178.308 175.800 -0.108 0.000 1.122 117 F CA 1.755 59.622 58.000 -0.221 0.000 1.201 117 F CB -0.880 37.803 39.000 -0.529 0.000 0.978 117 F HN 0.313 nan 8.300 nan 0.000 0.472 118 C N 0.374 119.472 119.300 -0.336 0.000 2.413 118 C HA -0.232 4.232 4.460 0.006 0.000 0.276 118 C C 2.689 177.659 174.990 -0.034 0.000 1.236 118 C CA 1.659 60.450 59.018 -0.378 0.000 1.735 118 C CB -1.907 25.431 27.740 -0.670 0.000 2.031 118 C HN 0.574 nan 8.230 nan 0.000 0.474 119 H N 0.834 119.898 119.070 -0.010 0.000 2.387 119 H HA -0.142 4.418 4.556 0.006 0.000 0.299 119 H C 2.465 177.782 175.328 -0.019 0.000 1.090 119 H CA 1.495 57.568 56.048 0.041 0.000 1.332 119 H CB -0.104 29.703 29.762 0.076 0.000 1.386 119 H HN 0.624 nan 8.280 nan 0.000 0.516 120 S N 0.364 116.089 115.700 0.042 0.000 2.442 120 S HA -0.167 4.306 4.470 0.006 0.000 0.236 120 S C 1.233 175.700 174.600 -0.222 0.000 1.007 120 S CA 1.182 59.333 58.200 -0.083 0.000 0.965 120 S CB -0.245 62.883 63.200 -0.120 0.000 0.773 120 S HN 0.514 nan 8.310 nan 0.000 0.504 121 H N 0.420 119.363 119.070 -0.212 0.000 2.529 121 H HA 0.490 5.050 4.556 0.006 0.000 0.277 121 H C 0.523 175.804 175.328 -0.078 0.000 1.004 121 H CA -0.056 55.877 56.048 -0.191 0.000 1.167 121 H CB 0.199 29.766 29.762 -0.325 0.000 1.445 121 H HN 0.246 nan 8.280 nan 0.000 0.554 122 R N -0.878 119.658 120.500 0.060 0.000 3.776 122 R HA -0.119 4.224 4.340 0.006 0.000 0.312 122 R C -1.156 175.218 176.300 0.124 0.000 1.181 122 R CA 0.471 56.616 56.100 0.075 0.000 0.836 122 R CB -2.121 28.201 30.300 0.036 0.000 1.324 122 R HN 0.069 nan 8.270 nan 0.000 0.501 123 V N 1.595 121.615 119.914 0.178 0.000 2.398 123 V HA 0.433 4.557 4.120 0.006 0.000 0.286 123 V C 0.183 176.550 176.094 0.454 0.000 1.026 123 V CA -0.665 61.779 62.300 0.241 0.000 0.868 123 V CB 1.516 33.444 31.823 0.175 0.000 0.982 123 V HN 0.024 nan 8.190 nan 0.000 0.443 124 L N 3.826 125.282 121.223 0.387 0.000 2.344 124 L HA 0.498 4.842 4.340 0.006 0.000 0.272 124 L C 1.211 178.200 176.870 0.200 0.000 1.035 124 L CA -0.062 55.018 54.840 0.400 0.000 0.807 124 L CB 0.999 43.215 42.059 0.261 0.000 1.237 124 L HN 0.634 nan 8.230 nan 0.000 0.442 125 H N 2.023 120.968 119.070 -0.208 0.000 2.320 125 H HA 0.044 4.603 4.556 0.005 0.000 0.309 125 H C 1.506 176.717 175.328 -0.196 0.000 1.057 125 H CA 1.614 57.262 56.048 -0.667 0.000 1.374 125 H CB 0.561 29.669 29.762 -1.090 0.000 1.421 125 H HN 0.634 nan 8.280 nan 0.000 0.532 126 R N 0.002 120.584 120.500 0.138 0.000 3.606 126 R HA -0.188 4.156 4.340 0.006 0.000 0.439 126 R C -0.768 175.607 176.300 0.125 0.000 0.585 126 R CA 1.733 57.907 56.100 0.124 0.000 1.521 126 R CB -1.648 28.738 30.300 0.143 0.000 2.112 126 R HN 0.439 nan 8.270 nan 0.000 0.375 127 D N 0.623 121.194 120.400 0.284 0.000 2.908 127 D HA 0.305 4.949 4.640 0.006 0.000 0.361 127 D C -0.311 175.980 176.300 -0.015 0.000 1.416 127 D CA -0.283 53.815 54.000 0.163 0.000 0.796 127 D CB 0.249 41.132 40.800 0.139 0.000 1.185 127 D HN 0.238 nan 8.370 nan 0.000 0.451 128 L N 1.861 122.923 121.223 -0.267 0.000 2.499 128 L HA 0.169 4.512 4.340 0.006 0.000 0.273 128 L C 0.488 177.143 176.870 -0.358 0.000 1.195 128 L CA 0.705 55.235 54.840 -0.517 0.000 0.882 128 L CB 0.350 42.164 42.059 -0.408 0.000 1.133 128 L HN 0.205 nan 8.230 nan 0.000 0.483 129 K N 2.590 122.729 120.400 -0.434 0.000 2.575 129 K HA 0.389 4.712 4.320 0.006 0.000 0.279 129 K C -2.793 173.549 176.600 -0.430 0.000 0.969 129 K CA -1.588 54.328 56.287 -0.619 0.000 0.868 129 K CB 1.497 33.789 32.500 -0.346 0.000 1.457 129 K HN -0.039 nan 8.250 nan 0.000 0.426 130 P HA -0.274 nan 4.420 nan 0.000 0.217 130 P C 1.313 178.531 177.300 -0.136 0.000 1.151 130 P CA 1.470 64.452 63.100 -0.195 0.000 0.849 130 P CB 0.176 31.829 31.700 -0.078 0.000 0.787 131 Q N 0.071 119.795 119.800 -0.126 0.000 2.226 131 Q HA -0.186 4.158 4.340 0.006 0.000 0.204 131 Q C 0.827 176.762 176.000 -0.108 0.000 0.975 131 Q CA 1.653 57.398 55.803 -0.096 0.000 0.866 131 Q CB -0.387 28.300 28.738 -0.084 0.000 0.915 131 Q HN 0.316 nan 8.270 nan 0.000 0.440 132 N N -0.754 117.866 118.700 -0.132 0.000 2.251 132 N HA 0.121 4.865 4.740 0.006 0.000 0.217 132 N C -0.773 174.656 175.510 -0.134 0.000 1.124 132 N CA 0.015 52.996 53.050 -0.115 0.000 0.843 132 N CB 0.232 38.684 38.487 -0.058 0.000 1.024 132 N HN 0.105 nan 8.380 nan 0.000 0.501 133 L N 1.096 122.226 121.223 -0.155 0.000 2.294 133 L HA 0.472 4.815 4.340 0.006 0.000 0.283 133 L C -0.549 176.213 176.870 -0.180 0.000 1.015 133 L CA -0.718 54.022 54.840 -0.167 0.000 0.831 133 L CB 1.298 43.247 42.059 -0.184 0.000 1.217 133 L HN 0.017 nan 8.230 nan 0.000 0.420 134 L N 5.262 126.375 121.223 -0.183 0.000 2.322 134 L HA 0.652 4.995 4.340 0.006 0.000 0.279 134 L C -0.085 176.645 176.870 -0.233 0.000 1.036 134 L CA -0.709 54.012 54.840 -0.198 0.000 0.807 134 L CB 1.863 43.808 42.059 -0.190 0.000 1.226 134 L HN 0.559 nan 8.230 nan 0.000 0.433 135 I N -0.200 120.227 120.570 -0.239 0.000 2.846 135 I HA 0.670 4.843 4.170 0.006 0.000 0.307 135 I C -0.966 175.050 176.117 -0.168 0.000 1.053 135 I CA -0.705 60.441 61.300 -0.257 0.000 1.050 135 I CB 2.224 40.002 38.000 -0.371 0.000 1.239 135 I HN 0.638 nan 8.210 nan 0.000 0.439 136 N N 0.579 119.208 118.700 -0.120 0.000 2.701 136 N HA 0.354 5.097 4.740 0.006 0.000 0.290 136 N C 0.462 175.932 175.510 -0.067 0.000 1.338 136 N CA -0.147 52.864 53.050 -0.066 0.000 0.799 136 N CB 0.717 39.189 38.487 -0.025 0.000 1.491 136 N HN 0.735 nan 8.380 nan 0.000 0.540 137 T N -3.354 111.168 114.554 -0.053 0.000 3.035 137 T HA 0.006 4.360 4.350 0.006 0.000 0.268 137 T C 0.534 175.219 174.700 -0.024 0.000 1.109 137 T CA 0.825 62.894 62.100 -0.052 0.000 1.119 137 T CB -0.260 68.574 68.868 -0.055 0.000 0.900 137 T HN 0.508 nan 8.240 nan 0.000 0.503 138 E N 1.124 121.316 120.200 -0.013 0.000 2.489 138 E HA 0.223 4.577 4.350 0.006 0.000 0.193 138 E C 1.665 178.273 176.600 0.013 0.000 1.057 138 E CA 0.534 56.934 56.400 -0.001 0.000 0.866 138 E CB -0.146 29.554 29.700 -0.000 0.000 0.916 138 E HN 0.734 nan 8.360 nan 0.000 0.500 139 G N 1.135 109.950 108.800 0.026 0.000 2.157 139 G HA2 -0.277 3.686 3.960 0.006 0.000 0.248 139 G HA3 -0.277 3.686 3.960 0.006 0.000 0.248 139 G C 0.476 175.471 174.900 0.159 0.000 0.979 139 G CA 0.179 45.327 45.100 0.081 0.000 0.650 139 G HN 0.519 nan 8.290 nan 0.000 0.529 140 A N -0.441 122.422 122.820 0.073 0.000 2.322 140 A HA 0.832 5.155 4.320 0.006 0.000 0.269 140 A C 0.056 177.620 177.584 -0.033 0.000 1.094 140 A CA 0.210 52.272 52.037 0.041 0.000 0.807 140 A CB 0.939 19.934 19.000 -0.008 0.000 1.047 140 A HN 1.425 nan 8.150 nan 0.000 0.487 141 I N 0.381 120.901 120.570 -0.083 0.000 2.647 141 I HA 0.546 4.720 4.170 0.006 0.000 0.295 141 I C -0.945 175.090 176.117 -0.138 0.000 1.078 141 I CA -0.559 60.591 61.300 -0.251 0.000 1.048 141 I CB 1.823 39.499 38.000 -0.540 0.000 1.239 141 I HN 0.705 nan 8.210 nan 0.000 0.421 142 K N 7.035 127.350 120.400 -0.140 0.000 2.464 142 K HA 0.520 4.844 4.320 0.006 0.000 0.253 142 K C -1.593 174.979 176.600 -0.047 0.000 0.933 142 K CA -0.804 55.443 56.287 -0.067 0.000 0.801 142 K CB 2.536 35.003 32.500 -0.055 0.000 1.271 142 K HN 0.435 nan 8.250 nan 0.000 0.430 143 L N 2.246 123.493 121.223 0.040 0.000 2.319 143 L HA 0.391 4.734 4.340 0.006 0.000 0.280 143 L C 0.104 177.065 176.870 0.151 0.000 1.099 143 L CA -0.139 54.783 54.840 0.136 0.000 0.828 143 L CB 1.054 43.358 42.059 0.408 0.000 1.150 143 L HN 0.702 nan 8.230 nan 0.000 0.442 144 A N 1.673 124.544 122.820 0.084 0.000 2.337 144 A HA 0.629 4.953 4.320 0.006 0.000 0.331 144 A C -0.002 177.628 177.584 0.076 0.000 1.137 144 A CA -0.440 51.581 52.037 -0.026 0.000 0.807 144 A CB 0.846 19.752 19.000 -0.157 0.000 1.250 144 A HN 0.810 nan 8.150 nan 0.000 0.468 145 D N -1.264 119.062 120.400 -0.123 0.000 2.981 145 D HA -0.156 4.488 4.640 0.006 0.000 0.223 145 D C -0.468 175.677 176.300 -0.258 0.000 1.151 145 D CA 1.173 55.109 54.000 -0.107 0.000 0.827 145 D CB -1.810 38.984 40.800 -0.011 0.000 1.101 145 D HN 0.417 nan 8.370 nan 0.000 0.426 146 F N 0.679 120.511 119.950 -0.198 0.000 2.518 146 F HA 0.378 4.909 4.527 0.006 0.000 0.359 146 F C 2.004 177.714 175.800 -0.151 0.000 1.118 146 F CA 1.790 59.648 58.000 -0.237 0.000 1.287 146 F CB 0.743 39.755 39.000 0.020 0.000 1.132 146 F HN 0.171 nan 8.300 nan 0.000 0.587 147 G N 4.212 113.057 108.800 0.074 0.000 2.196 147 G HA2 -0.336 3.628 3.960 0.006 0.000 0.268 147 G HA3 -0.336 3.628 3.960 0.006 0.000 0.268 147 G C 1.192 176.096 174.900 0.006 0.000 0.975 147 G CA 0.657 45.819 45.100 0.104 0.000 0.648 147 G HN 0.637 nan 8.290 nan 0.000 0.538 148 L N -0.147 121.039 121.223 -0.062 0.000 2.093 148 L HA -0.006 4.337 4.340 0.006 0.000 0.208 148 L C 3.338 180.200 176.870 -0.014 0.000 1.085 148 L CA 1.779 56.548 54.840 -0.118 0.000 0.755 148 L CB -0.910 41.026 42.059 -0.205 0.000 0.904 148 L HN 0.452 nan 8.230 nan 0.000 0.435 149 A N 0.598 123.472 122.820 0.089 0.000 1.865 149 A HA -0.282 4.041 4.320 0.006 0.000 0.217 149 A C 2.406 180.060 177.584 0.117 0.000 1.191 149 A CA 2.037 54.175 52.037 0.168 0.000 0.623 149 A CB -0.667 18.405 19.000 0.119 0.000 0.826 149 A HN 0.387 nan 8.150 nan 0.000 0.444 150 R N -0.825 119.722 120.500 0.078 0.000 2.241 150 R HA 0.180 4.523 4.340 0.006 0.000 0.224 150 R C 0.382 176.706 176.300 0.040 0.000 1.101 150 R CA 1.018 57.157 56.100 0.065 0.000 0.995 150 R CB -0.254 30.084 30.300 0.065 0.000 0.870 150 R HN 0.665 nan 8.270 nan 0.000 0.463 163 V N 1.164 121.034 119.914 -0.073 0.000 2.572 163 V HA 0.389 4.513 4.120 0.006 0.000 0.291 163 V C 0.664 176.691 176.094 -0.111 0.000 1.039 163 V CA -0.506 61.745 62.300 -0.082 0.000 1.055 163 V CB 1.037 32.815 31.823 -0.075 0.000 0.969 163 V HN 0.682 nan 8.190 nan 0.000 0.482 164 V N 4.367 124.218 119.914 -0.105 0.000 2.555 164 V HA 0.104 4.227 4.120 0.006 0.000 0.286 164 V C 0.844 176.854 176.094 -0.139 0.000 1.044 164 V CA 0.071 62.301 62.300 -0.118 0.000 1.026 164 V CB 1.348 33.111 31.823 -0.099 0.000 0.981 164 V HN 1.010 nan 8.190 nan 0.000 0.480 165 T N 5.405 119.844 114.554 -0.192 0.000 2.916 165 T HA 0.248 4.602 4.350 0.006 0.000 0.303 165 T C 0.837 175.463 174.700 -0.122 0.000 1.025 165 T CA 0.005 61.924 62.100 -0.301 0.000 1.142 165 T CB 0.072 68.669 68.868 -0.451 0.000 0.947 165 T HN 0.537 nan 8.240 nan 0.000 0.544 166 L N 3.954 125.136 121.223 -0.069 0.000 2.640 166 L HA 0.192 4.535 4.340 0.006 0.000 0.230 166 L C 1.590 178.554 176.870 0.157 0.000 1.123 166 L CA -0.354 54.519 54.840 0.055 0.000 0.900 166 L CB -0.067 42.025 42.059 0.055 0.000 1.146 166 L HN 0.675 nan 8.230 nan 0.000 0.484 167 W N 0.085 121.277 121.300 -0.181 0.000 2.341 167 W HA -0.193 4.470 4.660 0.006 0.000 0.283 167 W C 1.598 177.815 176.519 -0.504 0.000 1.215 167 W CA 0.702 57.796 57.345 -0.418 0.000 1.211 167 W CB -0.977 28.037 29.460 -0.744 0.000 1.131 167 W HN 0.234 nan 8.180 nan 0.000 0.552 168 Y N -0.874 119.641 120.300 0.359 0.000 2.507 168 Y HA 0.254 4.807 4.550 0.005 0.000 0.254 168 Y C 1.256 177.364 175.900 0.346 0.000 1.171 168 Y CA -0.812 57.485 58.100 0.329 0.000 1.238 168 Y CB -0.592 37.986 38.460 0.197 0.000 1.148 168 Y HN -0.288 nan 8.280 nan 0.000 0.525 169 R N 1.853 122.523 120.500 0.284 0.000 2.389 169 R HA 0.521 4.864 4.340 0.006 0.000 0.295 169 R C 0.207 176.441 176.300 -0.110 0.000 1.075 169 R CA -0.162 55.996 56.100 0.097 0.000 1.005 169 R CB 0.419 30.721 30.300 0.004 0.000 0.987 169 R HN 0.219 nan 8.270 nan 0.000 0.452 170 A N 6.328 128.948 122.820 -0.332 0.000 2.425 170 A HA 0.209 4.532 4.320 0.006 0.000 0.242 170 A C -1.572 175.611 177.584 -0.669 0.000 1.077 170 A CA -1.285 50.185 52.037 -0.944 0.000 0.781 170 A CB 0.144 18.850 19.000 -0.490 0.000 1.020 170 A HN 0.775 nan 8.150 nan 0.000 0.494 171 P HA -0.204 nan 4.420 nan 0.000 0.217 171 P C 1.058 178.427 177.300 0.115 0.000 1.150 171 P CA 1.589 64.565 63.100 -0.206 0.000 0.832 171 P CB 0.007 31.725 31.700 0.030 0.000 0.787 172 E N 0.492 120.798 120.200 0.177 0.000 2.204 172 E HA -0.139 4.215 4.350 0.006 0.000 0.195 172 E C 2.095 178.780 176.600 0.142 0.000 0.990 172 E CA 0.968 57.568 56.400 0.334 0.000 0.821 172 E CB -1.097 28.834 29.700 0.385 0.000 0.750 172 E HN 0.310 nan 8.360 nan 0.000 0.477 173 I N 0.915 121.468 120.570 -0.028 0.000 2.277 173 I HA -0.196 3.977 4.170 0.006 0.000 0.243 173 I C 2.617 178.721 176.117 -0.022 0.000 1.094 173 I CA 0.684 61.936 61.300 -0.081 0.000 1.393 173 I CB -0.213 37.615 38.000 -0.288 0.000 1.078 173 I HN 0.021 nan 8.210 nan 0.000 0.417 174 L N 0.326 121.522 121.223 -0.046 0.000 2.191 174 L HA -0.173 4.171 4.340 0.006 0.000 0.212 174 L C 2.074 178.962 176.870 0.031 0.000 1.103 174 L CA 1.097 55.916 54.840 -0.035 0.000 0.769 174 L CB -0.336 41.670 42.059 -0.089 0.000 0.908 174 L HN 0.288 nan 8.230 nan 0.000 0.438 175 L N -0.398 120.879 121.223 0.090 0.000 2.612 175 L HA 0.235 4.578 4.340 0.006 0.000 0.230 175 L C 1.023 177.952 176.870 0.100 0.000 1.140 175 L CA 0.001 54.924 54.840 0.138 0.000 0.896 175 L CB -0.685 41.471 42.059 0.162 0.000 1.065 175 L HN 0.397 nan 8.230 nan 0.000 0.447 179 Y N 2.109 122.340 120.300 -0.114 0.000 2.631 179 Y HA 0.293 4.847 4.550 0.006 0.000 0.361 179 Y C -0.235 175.570 175.900 -0.160 0.000 0.941 179 Y CA -1.606 56.370 58.100 -0.206 0.000 1.327 179 Y CB -0.555 37.851 38.460 -0.089 0.000 1.299 179 Y HN 0.050 nan 8.280 nan 0.000 0.578 180 Y N -1.923 118.444 120.300 0.110 0.000 2.385 180 Y HA 0.552 5.106 4.550 0.006 0.000 0.346 180 Y C 0.741 176.698 175.900 0.095 0.000 1.270 180 Y CA -0.782 57.380 58.100 0.103 0.000 1.472 180 Y CB 0.246 38.749 38.460 0.073 0.000 1.354 180 Y HN 0.094 nan 8.280 nan 0.000 0.611 181 S N -1.151 114.731 115.700 0.303 0.000 2.998 181 S HA 0.239 4.712 4.470 0.006 0.000 0.307 181 S C 1.278 175.957 174.600 0.131 0.000 1.063 181 S CA -0.180 58.125 58.200 0.175 0.000 0.895 181 S CB 0.403 63.653 63.200 0.084 0.000 1.362 181 S HN 0.955 nan 8.310 nan 0.000 0.657 182 T N 0.593 115.119 114.554 -0.047 0.000 2.822 182 T HA -0.084 4.269 4.350 0.006 0.000 0.270 182 T C 1.767 176.397 174.700 -0.117 0.000 1.064 182 T CA 1.620 63.522 62.100 -0.331 0.000 1.131 182 T CB -0.983 67.374 68.868 -0.851 0.000 0.858 182 T HN 0.682 nan 8.240 nan 0.000 0.483 183 A N 1.865 124.696 122.820 0.019 0.000 2.032 183 A HA 0.010 4.334 4.320 0.006 0.000 0.221 183 A C 2.730 180.416 177.584 0.171 0.000 1.165 183 A CA 1.890 53.995 52.037 0.113 0.000 0.645 183 A CB -1.210 17.857 19.000 0.110 0.000 0.807 183 A HN 0.935 nan 8.150 nan 0.000 0.453 184 V N -1.922 118.077 119.914 0.141 0.000 2.407 184 V HA -0.229 3.895 4.120 0.006 0.000 0.248 184 V C 1.684 177.901 176.094 0.204 0.000 1.055 184 V CA 2.451 64.822 62.300 0.118 0.000 1.049 184 V CB -0.803 31.000 31.823 -0.033 0.000 0.662 184 V HN 0.432 nan 8.190 nan 0.000 0.455 185 D N 0.515 121.050 120.400 0.225 0.000 2.149 185 D HA -0.032 4.611 4.640 0.006 0.000 0.201 185 D C 2.240 178.688 176.300 0.246 0.000 0.972 185 D CA 1.324 55.471 54.000 0.246 0.000 0.835 185 D CB -0.077 40.947 40.800 0.374 0.000 0.966 185 D HN 0.422 nan 8.370 nan 0.000 0.476 186 I N 0.602 121.339 120.570 0.278 0.000 2.179 186 I HA -0.220 3.954 4.170 0.006 0.000 0.242 186 I C 2.393 178.642 176.117 0.220 0.000 1.088 186 I CA 0.757 62.194 61.300 0.228 0.000 1.357 186 I CB -1.122 37.008 38.000 0.216 0.000 1.051 186 I HN 0.267 nan 8.210 nan 0.000 0.409 187 W N 2.298 123.658 121.300 0.099 0.000 2.332 187 W HA -0.267 4.396 4.660 0.005 0.000 0.321 187 W C 2.628 179.228 176.519 0.135 0.000 1.219 187 W CA 2.218 59.622 57.345 0.099 0.000 1.277 187 W CB -0.470 29.037 29.460 0.078 0.000 1.161 187 W HN 0.123 nan 8.180 nan 0.000 0.476 188 S N 1.311 117.256 115.700 0.410 0.000 2.365 188 S HA -0.262 4.212 4.470 0.006 0.000 0.225 188 S C 1.705 176.394 174.600 0.149 0.000 1.039 188 S CA 1.713 60.104 58.200 0.319 0.000 1.033 188 S CB -1.034 62.301 63.200 0.224 0.000 0.887 188 S HN 0.265 nan 8.310 nan 0.000 0.447 189 L N 2.174 123.454 121.223 0.095 0.000 2.141 189 L HA 0.091 4.434 4.340 0.006 0.000 0.209 189 L C 2.226 179.149 176.870 0.089 0.000 1.094 189 L CA 1.718 56.594 54.840 0.060 0.000 0.763 189 L CB -1.356 40.737 42.059 0.056 0.000 0.908 189 L HN 0.303 nan 8.230 nan 0.000 0.437 190 G N -1.345 107.480 108.800 0.041 0.000 2.418 190 G HA2 -0.262 3.702 3.960 0.006 0.000 0.217 190 G HA3 -0.262 3.702 3.960 0.006 0.000 0.217 190 G C 1.607 176.468 174.900 -0.065 0.000 1.158 190 G CA 0.971 46.075 45.100 0.007 0.000 0.771 190 G HN 0.514 nan 8.290 nan 0.000 0.545 191 C N 0.372 119.605 119.300 -0.112 0.000 2.429 191 C HA 0.032 4.496 4.460 0.006 0.000 0.277 191 C C 2.845 177.892 174.990 0.095 0.000 1.262 191 C CA 0.524 59.507 59.018 -0.058 0.000 1.733 191 C CB -0.967 26.865 27.740 0.152 0.000 2.010 191 C HN 0.475 nan 8.230 nan 0.000 0.483 192 I N 0.072 120.744 120.570 0.170 0.000 2.252 192 I HA -0.181 3.993 4.170 0.006 0.000 0.245 192 I C 2.440 178.663 176.117 0.177 0.000 1.102 192 I CA 1.353 62.738 61.300 0.142 0.000 1.385 192 I CB -0.582 37.423 38.000 0.008 0.000 1.064 192 I HN 0.245 nan 8.210 nan 0.000 0.414 193 F N 2.409 122.356 119.950 -0.006 0.000 2.065 193 F HA -0.293 4.237 4.527 0.005 0.000 0.298 193 F C 2.505 178.274 175.800 -0.051 0.000 1.112 193 F CA 1.415 59.413 58.000 -0.004 0.000 1.212 193 F CB -0.987 37.995 39.000 -0.030 0.000 0.975 193 F HN 0.045 nan 8.300 nan 0.000 0.476 194 A N -0.052 122.640 122.820 -0.214 0.000 1.892 194 A HA -0.303 4.020 4.320 0.006 0.000 0.218 194 A C 2.305 179.757 177.584 -0.220 0.000 1.188 194 A CA 2.044 53.854 52.037 -0.378 0.000 0.631 194 A CB -1.215 17.524 19.000 -0.435 0.000 0.822 194 A HN 0.613 nan 8.150 nan 0.000 0.447 195 E N -0.892 119.247 120.200 -0.102 0.000 2.110 195 E HA -0.174 4.180 4.350 0.006 0.000 0.193 195 E C 2.077 178.678 176.600 0.002 0.000 0.988 195 E CA 1.253 57.628 56.400 -0.041 0.000 0.804 195 E CB -0.182 29.559 29.700 0.068 0.000 0.745 195 E HN 0.673 nan 8.360 nan 0.000 0.458 196 M N -0.145 119.494 119.600 0.065 0.000 2.132 196 M HA -0.154 4.329 4.480 0.006 0.000 0.263 196 M C 2.274 178.605 176.300 0.051 0.000 1.065 196 M CA 0.997 56.360 55.300 0.105 0.000 1.122 196 M CB 0.043 32.776 32.600 0.222 0.000 1.365 196 M HN 0.098 nan 8.290 nan 0.000 0.411 197 V N 0.089 120.004 119.914 0.002 0.000 2.307 197 V HA -0.214 3.909 4.120 0.006 0.000 0.245 197 V C 2.553 178.599 176.094 -0.080 0.000 1.045 197 V CA 2.329 64.600 62.300 -0.049 0.000 1.024 197 V CB -1.026 30.692 31.823 -0.176 0.000 0.651 197 V HN 0.625 nan 8.190 nan 0.000 0.449 198 T N -3.047 111.435 114.554 -0.120 0.000 3.067 198 T HA 0.010 4.364 4.350 0.006 0.000 0.257 198 T C 1.130 175.773 174.700 -0.095 0.000 1.105 198 T CA 0.394 62.419 62.100 -0.124 0.000 1.104 198 T CB -0.110 68.653 68.868 -0.175 0.000 0.925 198 T HN 0.483 nan 8.240 nan 0.000 0.498 199 R N -0.350 120.107 120.500 -0.073 0.000 3.872 199 R HA -0.113 4.230 4.340 0.006 0.000 0.341 199 R C 0.018 176.280 176.300 -0.064 0.000 1.172 199 R CA 0.774 56.842 56.100 -0.054 0.000 0.901 199 R CB -1.913 28.355 30.300 -0.053 0.000 1.422 199 R HN 0.574 nan 8.270 nan 0.000 0.523 200 R N 0.083 120.526 120.500 -0.095 0.000 2.626 200 R HA 0.616 4.959 4.340 0.006 0.000 0.274 200 R C -0.972 175.225 176.300 -0.172 0.000 1.031 200 R CA 0.068 56.093 56.100 -0.126 0.000 0.898 200 R CB 1.542 31.750 30.300 -0.153 0.000 1.222 200 R HN 0.171 nan 8.270 nan 0.000 0.455 201 A N 3.476 126.167 122.820 -0.214 0.000 2.540 201 A HA 0.059 4.382 4.320 0.006 0.000 0.239 201 A C 0.817 178.142 177.584 -0.432 0.000 1.061 201 A CA -0.216 51.638 52.037 -0.306 0.000 0.758 201 A CB 0.274 18.900 19.000 -0.623 0.000 0.991 201 A HN 0.782 nan 8.150 nan 0.000 0.502 202 L N 2.048 122.983 121.223 -0.479 0.000 2.005 202 L HA 0.148 4.491 4.340 0.006 0.000 0.207 202 L C 0.123 176.486 176.870 -0.846 0.000 1.072 202 L CA 1.915 56.297 54.840 -0.764 0.000 0.744 202 L CB -0.322 41.135 42.059 -1.003 0.000 0.895 202 L HN 0.600 nan 8.230 nan 0.000 0.433 203 F N 0.922 120.651 119.950 -0.368 0.000 2.686 203 F HA 0.403 4.934 4.527 0.005 0.000 0.365 203 F C -2.188 173.252 175.800 -0.602 0.000 1.196 203 F CA -2.692 55.092 58.000 -0.360 0.000 1.198 203 F CB 0.343 39.240 39.000 -0.172 0.000 1.454 203 F HN 0.007 nan 8.300 nan 0.000 0.539 204 P HA 0.175 nan 4.420 nan 0.000 0.225 204 P C 0.592 177.546 177.300 -0.578 0.000 1.813 204 P CA 0.200 62.307 63.100 -1.655 0.000 1.013 204 P CB 0.452 31.166 31.700 -1.643 0.000 1.961 205 G N 2.095 110.798 108.800 -0.163 0.000 2.527 205 G HA2 0.210 4.173 3.960 0.006 0.000 0.248 205 G HA3 0.210 4.173 3.960 0.006 0.000 0.248 205 G C 0.366 175.392 174.900 0.211 0.000 1.231 205 G CA -0.395 44.725 45.100 0.033 0.000 0.838 205 G HN 0.346 nan 8.290 nan 0.000 0.570 206 D N -1.709 118.753 120.400 0.104 0.000 2.501 206 D HA 0.177 4.821 4.640 0.006 0.000 0.224 206 D C 0.475 176.793 176.300 0.031 0.000 1.202 206 D CA 0.119 54.184 54.000 0.108 0.000 0.829 206 D CB 0.110 40.968 40.800 0.098 0.000 1.023 206 D HN 0.508 nan 8.370 nan 0.000 0.499 207 S N -1.653 114.045 115.700 -0.003 0.000 2.595 207 S HA 0.227 4.700 4.470 0.006 0.000 0.270 207 S C 0.485 175.034 174.600 -0.085 0.000 1.145 207 S CA -0.788 57.384 58.200 -0.046 0.000 0.825 207 S CB 1.448 64.611 63.200 -0.062 0.000 1.107 207 S HN -0.132 nan 8.310 nan 0.000 0.461 208 E N 0.077 120.216 120.200 -0.100 0.000 2.085 208 E HA -0.140 4.213 4.350 0.006 0.000 0.194 208 E C 1.521 177.979 176.600 -0.237 0.000 0.994 208 E CA 1.494 57.814 56.400 -0.133 0.000 0.801 208 E CB -0.246 29.391 29.700 -0.105 0.000 0.743 208 E HN 0.566 nan 8.360 nan 0.000 0.453 209 I N 1.709 122.103 120.570 -0.294 0.000 2.353 209 I HA -0.199 3.975 4.170 0.006 0.000 0.248 209 I C 1.908 177.663 176.117 -0.603 0.000 1.119 209 I CA 1.365 62.330 61.300 -0.558 0.000 1.417 209 I CB -0.180 37.485 38.000 -0.558 0.000 1.078 209 I HN -0.033 nan 8.210 nan 0.000 0.421 210 D N -0.672 119.539 120.400 -0.316 0.000 2.117 210 D HA -0.266 4.378 4.640 0.006 0.000 0.198 210 D C 2.147 178.332 176.300 -0.192 0.000 0.982 210 D CA 1.181 55.066 54.000 -0.191 0.000 0.828 210 D CB -0.017 40.727 40.800 -0.093 0.000 0.967 210 D HN 0.301 nan 8.370 nan 0.000 0.464 211 Q N 0.017 119.705 119.800 -0.187 0.000 2.020 211 Q HA -0.079 4.265 4.340 0.006 0.000 0.202 211 Q C 2.233 178.051 176.000 -0.304 0.000 0.982 211 Q CA 1.361 57.064 55.803 -0.168 0.000 0.838 211 Q CB -0.483 28.196 28.738 -0.098 0.000 0.899 211 Q HN 0.399 nan 8.270 nan 0.000 0.423 212 L N -0.652 120.320 121.223 -0.418 0.000 2.012 212 L HA -0.181 4.163 4.340 0.006 0.000 0.210 212 L C 2.168 178.555 176.870 -0.805 0.000 1.073 212 L CA 1.107 55.544 54.840 -0.672 0.000 0.748 212 L CB -0.503 41.084 42.059 -0.786 0.000 0.891 212 L HN 0.295 nan 8.230 nan 0.000 0.431 213 F N 0.201 119.705 119.950 -0.743 0.000 2.269 213 F HA -0.137 4.394 4.527 0.006 0.000 0.301 213 F C 2.671 178.128 175.800 -0.572 0.000 1.082 213 F CA 0.967 58.603 58.000 -0.606 0.000 1.360 213 F CB -0.924 37.903 39.000 -0.289 0.000 1.041 213 F HN 0.053 nan 8.300 nan 0.000 0.512 214 R N 0.009 120.353 120.500 -0.260 0.000 2.090 214 R HA -0.080 4.263 4.340 0.006 0.000 0.228 214 R C 2.282 178.402 176.300 -0.300 0.000 1.110 214 R CA 1.168 57.130 56.100 -0.229 0.000 0.973 214 R CB -0.380 29.851 30.300 -0.115 0.000 0.869 214 R HN 0.247 nan 8.270 nan 0.000 0.440 215 I N 0.137 120.387 120.570 -0.533 0.000 2.179 215 I HA -0.274 3.899 4.170 0.006 0.000 0.242 215 I C 1.814 177.947 176.117 0.026 0.000 1.088 215 I CA 1.146 62.034 61.300 -0.686 0.000 1.357 215 I CB -0.284 37.438 38.000 -0.462 0.000 1.051 215 I HN 0.045 nan 8.210 nan 0.000 0.409 216 F N 1.350 121.276 119.950 -0.040 0.000 2.126 216 F HA -0.163 4.368 4.527 0.007 0.000 0.299 216 F C 2.682 178.480 175.800 -0.003 0.000 1.096 216 F CA 1.261 59.330 58.000 0.115 0.000 1.255 216 F CB -1.245 37.877 39.000 0.203 0.000 0.997 216 F HN 0.025 nan 8.300 nan 0.000 0.479 217 R N -0.808 119.585 120.500 -0.179 0.000 2.152 217 R HA -0.103 4.240 4.340 0.006 0.000 0.232 217 R C 1.982 178.230 176.300 -0.088 0.000 1.117 217 R CA 1.732 57.572 56.100 -0.433 0.000 0.981 217 R CB -0.489 29.382 30.300 -0.714 0.000 0.870 217 R HN 0.246 nan 8.270 nan 0.000 0.451 218 T N 0.410 114.984 114.554 0.033 0.000 2.925 218 T HA 0.124 4.477 4.350 0.006 0.000 0.245 218 T C 1.572 176.366 174.700 0.156 0.000 1.025 218 T CA 0.516 62.677 62.100 0.102 0.000 1.149 218 T CB 0.199 69.216 68.868 0.248 0.000 0.866 218 T HN 0.078 nan 8.240 nan 0.000 0.437 219 L N 0.759 122.121 121.223 0.231 0.000 2.592 219 L HA 0.374 4.718 4.340 0.006 0.000 0.227 219 L C 1.102 178.209 176.870 0.396 0.000 1.127 219 L CA -0.247 54.762 54.840 0.282 0.000 0.884 219 L CB -0.499 41.660 42.059 0.166 0.000 1.065 219 L HN 0.433 nan 8.230 nan 0.000 0.457 220 G N 0.209 109.228 108.800 0.364 0.000 2.721 220 G HA2 -0.196 3.768 3.960 0.006 0.000 0.686 220 G HA3 -0.196 3.768 3.960 0.006 0.000 0.686 220 G C -0.235 174.820 174.900 0.259 0.000 1.236 220 G CA -0.851 44.441 45.100 0.320 0.000 0.786 220 G HN -0.050 nan 8.290 nan 0.000 0.616 221 T N 5.006 119.606 114.554 0.077 0.000 2.817 221 T HA 0.438 4.791 4.350 0.006 0.000 0.295 221 T C -1.179 173.301 174.700 -0.368 0.000 0.958 221 T CA 0.347 62.216 62.100 -0.385 0.000 1.157 221 T CB 0.941 69.625 68.868 -0.306 0.000 0.898 221 T HN 0.650 nan 8.240 nan 0.000 0.536 222 P HA 0.262 nan 4.420 nan 0.000 0.271 222 P C -0.886 176.294 177.300 -0.200 0.000 1.218 222 P CA -0.319 62.496 63.100 -0.474 0.000 0.780 222 P CB 0.779 32.065 31.700 -0.690 0.000 0.901 223 D N -0.261 120.085 120.400 -0.090 0.000 2.744 223 D HA 0.164 4.808 4.640 0.006 0.000 0.304 223 D C 0.771 177.037 176.300 -0.056 0.000 1.179 223 D CA -0.601 53.352 54.000 -0.078 0.000 1.024 223 D CB 0.162 40.938 40.800 -0.040 0.000 1.453 223 D HN 0.101 nan 8.370 nan 0.000 0.529 224 E N -0.420 119.731 120.200 -0.081 0.000 2.204 224 E HA -0.054 4.299 4.350 0.006 0.000 0.195 224 E C 1.983 178.590 176.600 0.013 0.000 0.990 224 E CA 0.584 56.949 56.400 -0.058 0.000 0.821 224 E CB -0.109 29.543 29.700 -0.080 0.000 0.750 224 E HN 0.357 nan 8.360 nan 0.000 0.477 225 V N 1.200 121.127 119.914 0.022 0.000 2.261 225 V HA -0.214 3.910 4.120 0.006 0.000 0.246 225 V C 2.608 178.749 176.094 0.078 0.000 1.047 225 V CA 1.948 64.273 62.300 0.042 0.000 1.015 225 V CB -0.680 31.165 31.823 0.037 0.000 0.642 225 V HN 0.248 nan 8.190 nan 0.000 0.446 226 V N -4.739 115.244 119.914 0.114 0.000 3.052 226 V HA 0.066 4.190 4.120 0.006 0.000 0.254 226 V C 0.786 177.027 176.094 0.244 0.000 1.100 226 V CA 0.475 62.872 62.300 0.162 0.000 1.112 226 V CB 0.006 31.957 31.823 0.213 0.000 0.738 226 V HN 0.604 nan 8.190 nan 0.000 0.469 227 W N 2.387 123.692 121.300 0.008 0.000 2.162 227 W HA 0.597 5.260 4.660 0.005 0.000 0.292 227 W C -3.341 173.160 176.519 -0.031 0.000 0.998 227 W CA -3.362 53.989 57.345 0.010 0.000 1.570 227 W CB 0.774 30.233 29.460 -0.002 0.000 1.644 227 W HN 0.109 nan 8.180 nan 0.000 0.360 228 P HA 0.196 nan 4.420 nan 0.000 0.262 228 P C 0.913 178.240 177.300 0.044 0.000 1.182 228 P CA 2.533 65.695 63.100 0.104 0.000 0.761 228 P CB 0.724 32.488 31.700 0.106 0.000 0.795 229 G N 1.978 110.712 108.800 -0.110 0.000 2.217 229 G HA2 -0.318 3.645 3.960 0.006 0.000 0.246 229 G HA3 -0.318 3.645 3.960 0.006 0.000 0.246 229 G C 1.043 175.692 174.900 -0.418 0.000 0.990 229 G CA 0.159 45.149 45.100 -0.184 0.000 0.627 229 G HN 0.508 nan 8.290 nan 0.000 0.522 230 V N 1.938 121.439 119.914 -0.688 0.000 2.392 230 V HA -0.134 3.989 4.120 0.006 0.000 0.249 230 V C 3.058 178.625 176.094 -0.880 0.000 1.059 230 V CA 3.940 65.615 62.300 -1.043 0.000 1.051 230 V CB -0.578 30.529 31.823 -1.194 0.000 0.658 230 V HN 1.146 nan 8.190 nan 0.000 0.455 231 T N -3.287 110.738 114.554 -0.882 0.000 3.051 231 T HA -0.056 4.298 4.350 0.006 0.000 0.269 231 T C 1.486 175.829 174.700 -0.596 0.000 1.127 231 T CA 1.398 62.774 62.100 -1.206 0.000 1.107 231 T CB -0.273 68.111 68.868 -0.808 0.000 0.898 231 T HN 0.458 nan 8.240 nan 0.000 0.517 232 S N 1.007 116.482 115.700 -0.375 0.000 2.572 232 S HA 0.412 4.886 4.470 0.006 0.000 0.228 232 S C 0.516 175.042 174.600 -0.123 0.000 0.963 232 S CA -0.448 57.641 58.200 -0.184 0.000 0.939 232 S CB -0.214 62.903 63.200 -0.138 0.000 0.804 232 S HN 0.482 nan 8.310 nan 0.000 0.480 233 M N 1.835 121.341 119.600 -0.157 0.000 2.241 233 M HA 0.218 4.702 4.480 0.006 0.000 0.335 233 M C -1.678 174.639 176.300 0.028 0.000 1.122 233 M CA -2.033 53.232 55.300 -0.059 0.000 1.164 233 M CB -0.207 32.345 32.600 -0.081 0.000 1.459 233 M HN -0.163 nan 8.290 nan 0.000 0.461 234 P HA -0.201 nan 4.420 nan 0.000 0.217 234 P C 0.271 177.595 177.300 0.041 0.000 1.158 234 P CA 1.647 64.764 63.100 0.029 0.000 0.887 234 P CB 0.132 31.846 31.700 0.024 0.000 0.792 235 D N -3.386 117.058 120.400 0.073 0.000 2.368 235 D HA 0.036 4.680 4.640 0.006 0.000 0.218 235 D C 0.201 176.566 176.300 0.108 0.000 1.112 235 D CA -0.229 53.819 54.000 0.080 0.000 0.834 235 D CB -0.561 40.295 40.800 0.093 0.000 0.953 235 D HN 0.230 nan 8.370 nan 0.000 0.505 236 Y N 2.205 122.493 120.300 -0.020 0.000 2.346 236 Y HA 0.174 4.728 4.550 0.006 0.000 0.330 236 Y C -0.066 175.568 175.900 -0.444 0.000 1.178 236 Y CA -0.049 57.978 58.100 -0.122 0.000 1.331 236 Y CB 0.535 38.929 38.460 -0.109 0.000 1.253 236 Y HN -0.360 nan 8.280 nan 0.000 0.529 237 K N 7.338 126.545 120.400 -1.988 0.000 2.443 237 K HA 0.269 4.593 4.320 0.006 0.000 0.252 237 K C -2.457 173.309 176.600 -1.391 0.000 0.933 237 K CA -1.964 53.522 56.287 -1.335 0.000 0.792 237 K CB 1.696 33.601 32.500 -0.992 0.000 1.185 237 K HN 0.365 nan 8.250 nan 0.000 0.425 238 P HA -0.138 nan 4.420 nan 0.000 0.225 238 P C 0.902 178.070 177.300 -0.220 0.000 1.148 238 P CA 1.091 64.066 63.100 -0.208 0.000 0.779 238 P CB 0.258 31.925 31.700 -0.054 0.000 0.780 239 S N -2.604 112.931 115.700 -0.275 0.000 2.603 239 S HA 0.024 4.498 4.470 0.006 0.000 0.220 239 S C 0.620 175.213 174.600 -0.012 0.000 0.967 239 S CA -0.244 57.880 58.200 -0.128 0.000 0.920 239 S CB -1.037 62.109 63.200 -0.089 0.000 0.773 239 S HN -0.146 nan 8.310 nan 0.000 0.529 240 F N 3.711 123.588 119.950 -0.122 0.000 2.607 240 F HA 0.328 4.858 4.527 0.006 0.000 0.374 240 F C -2.007 173.626 175.800 -0.278 0.000 1.104 240 F CA -2.572 55.392 58.000 -0.060 0.000 1.296 240 F CB -0.658 38.339 39.000 -0.006 0.000 1.085 240 F HN 0.062 nan 8.300 nan 0.000 0.584 241 P HA 0.061 nan 4.420 nan 0.000 0.272 241 P C -0.806 176.020 177.300 -0.790 0.000 1.223 241 P CA -0.197 62.419 63.100 -0.807 0.000 0.784 241 P CB 0.482 31.243 31.700 -1.565 0.000 0.923 242 K N 2.706 122.728 120.400 -0.629 0.000 2.300 242 K HA 0.232 4.556 4.320 0.006 0.000 0.264 242 K C -0.553 175.845 176.600 -0.337 0.000 1.083 242 K CA -0.152 55.920 56.287 -0.359 0.000 0.958 242 K CB 0.750 33.131 32.500 -0.198 0.000 1.318 242 K HN 0.516 nan 8.250 nan 0.000 0.448 243 W N 0.941 122.211 121.300 -0.051 0.000 2.449 243 W HA 0.402 5.065 4.660 0.006 0.000 0.331 243 W C 0.423 176.952 176.519 0.016 0.000 1.119 243 W CA -0.959 56.380 57.345 -0.009 0.000 1.240 243 W CB 1.356 30.826 29.460 0.016 0.000 1.251 243 W HN 0.437 nan 8.180 nan 0.000 0.576 244 A N 2.848 125.827 122.820 0.265 0.000 2.322 244 A HA 0.446 4.769 4.320 0.006 0.000 0.269 244 A C 0.221 177.920 177.584 0.192 0.000 1.094 244 A CA -0.561 51.583 52.037 0.178 0.000 0.807 244 A CB 0.435 19.512 19.000 0.128 0.000 1.047 244 A HN 0.691 nan 8.150 nan 0.000 0.487 245 R N 0.970 121.575 120.500 0.176 0.000 2.594 245 R HA 0.228 4.571 4.340 0.006 0.000 0.272 245 R C -0.275 176.113 176.300 0.147 0.000 1.074 245 R CA 0.041 56.253 56.100 0.187 0.000 1.105 245 R CB 0.352 30.775 30.300 0.206 0.000 1.008 245 R HN 0.851 nan 8.270 nan 0.000 0.472 246 Q N 1.487 121.367 119.800 0.134 0.000 2.205 246 Q HA 0.183 4.527 4.340 0.006 0.000 0.249 246 Q C -0.914 175.167 176.000 0.135 0.000 0.948 246 Q CA -0.859 55.000 55.803 0.094 0.000 0.895 246 Q CB 1.445 30.203 28.738 0.035 0.000 1.249 246 Q HN 0.583 nan 8.270 nan 0.000 0.458 247 D N 0.753 121.218 120.400 0.108 0.000 2.302 247 D HA 0.030 4.674 4.640 0.006 0.000 0.248 247 D C 0.447 176.854 176.300 0.178 0.000 1.094 247 D CA 0.063 54.156 54.000 0.155 0.000 0.897 247 D CB 0.674 41.527 40.800 0.087 0.000 1.200 247 D HN 0.417 nan 8.370 nan 0.000 0.429 248 F N 1.194 121.110 119.950 -0.056 0.000 2.269 248 F HA -0.192 4.339 4.527 0.006 0.000 0.301 248 F C 2.687 178.425 175.800 -0.103 0.000 1.082 248 F CA 0.777 58.719 58.000 -0.098 0.000 1.360 248 F CB -0.665 38.263 39.000 -0.120 0.000 1.041 248 F HN 0.309 nan 8.300 nan 0.000 0.512 249 S N -0.422 115.336 115.700 0.098 0.000 2.419 249 S HA -0.253 4.220 4.470 0.006 0.000 0.233 249 S C 2.028 176.613 174.600 -0.026 0.000 1.016 249 S CA 1.341 59.553 58.200 0.021 0.000 0.974 249 S CB -0.548 62.665 63.200 0.020 0.000 0.786 249 S HN 0.513 nan 8.310 nan 0.000 0.492 250 K N 0.700 121.081 120.400 -0.032 0.000 2.262 250 K HA 0.133 4.456 4.320 0.006 0.000 0.200 250 K C 1.730 178.255 176.600 -0.126 0.000 1.049 250 K CA 0.744 56.993 56.287 -0.064 0.000 0.979 250 K CB 0.010 32.484 32.500 -0.043 0.000 0.773 250 K HN 0.335 nan 8.250 nan 0.000 0.474 251 V N 0.984 120.787 119.914 -0.185 0.000 2.407 251 V HA -0.105 4.019 4.120 0.006 0.000 0.245 251 V C 1.437 177.342 176.094 -0.316 0.000 1.041 251 V CA 1.373 63.486 62.300 -0.312 0.000 1.040 251 V CB 0.629 32.126 31.823 -0.543 0.000 0.671 251 V HN 0.336 nan 8.190 nan 0.000 0.455 252 V N -2.011 117.739 119.914 -0.273 0.000 2.711 252 V HA 0.453 4.576 4.120 0.006 0.000 0.335 252 V C -2.581 173.407 176.094 -0.177 0.000 1.235 252 V CA -1.797 60.346 62.300 -0.262 0.000 1.250 252 V CB 0.203 31.812 31.823 -0.357 0.000 1.469 252 V HN 0.303 nan 8.190 nan 0.000 0.646 253 P HA 0.371 nan 4.420 nan 0.000 0.271 253 P C -2.520 174.728 177.300 -0.088 0.000 1.218 253 P CA -0.928 62.119 63.100 -0.089 0.000 0.780 253 P CB 1.004 32.661 31.700 -0.072 0.000 0.901 254 P HA 0.253 nan 4.420 nan 0.000 0.239 254 P C -0.265 177.016 177.300 -0.032 0.000 1.880 254 P CA -0.754 62.321 63.100 -0.042 0.000 1.088 254 P CB 0.044 31.728 31.700 -0.027 0.000 1.721 255 L N 2.287 123.474 121.223 -0.061 0.000 2.525 255 L HA 0.085 4.429 4.340 0.006 0.000 0.278 255 L C 0.457 177.319 176.870 -0.013 0.000 1.218 255 L CA 0.312 55.123 54.840 -0.049 0.000 0.878 255 L CB -0.195 41.766 42.059 -0.163 0.000 1.127 255 L HN 0.138 nan 8.230 nan 0.000 0.492 256 D N 1.875 122.303 120.400 0.047 0.000 2.363 256 D HA 0.014 4.657 4.640 0.006 0.000 0.240 256 D C 0.829 177.151 176.300 0.037 0.000 1.236 256 D CA -0.131 53.903 54.000 0.057 0.000 0.927 256 D CB 0.418 41.280 40.800 0.104 0.000 1.150 256 D HN 0.626 nan 8.370 nan 0.000 0.458 257 E N -0.235 119.988 120.200 0.039 0.000 2.118 257 E HA -0.229 4.124 4.350 0.006 0.000 0.195 257 E C 1.060 177.686 176.600 0.043 0.000 0.992 257 E CA 1.556 57.971 56.400 0.024 0.000 0.804 257 E CB -0.288 29.425 29.700 0.022 0.000 0.741 257 E HN 0.482 nan 8.360 nan 0.000 0.458 258 D N -0.592 119.877 120.400 0.115 0.000 2.084 258 D HA -0.116 4.527 4.640 0.006 0.000 0.194 258 D C 1.866 178.172 176.300 0.009 0.000 0.990 258 D CA 1.621 55.754 54.000 0.221 0.000 0.826 258 D CB -0.798 40.218 40.800 0.359 0.000 0.971 258 D HN 0.386 nan 8.370 nan 0.000 0.453 259 G N 0.925 109.624 108.800 -0.169 0.000 2.446 259 G HA2 -0.297 3.667 3.960 0.006 0.000 0.217 259 G HA3 -0.297 3.667 3.960 0.006 0.000 0.217 259 G C 1.721 176.380 174.900 -0.401 0.000 1.168 259 G CA 0.617 45.262 45.100 -0.758 0.000 0.771 259 G HN 0.237 nan 8.290 nan 0.000 0.551 260 R N 0.224 120.600 120.500 -0.207 0.000 2.096 260 R HA -0.053 4.290 4.340 0.006 0.000 0.235 260 R C 2.938 179.128 176.300 -0.182 0.000 1.127 260 R CA 1.371 57.402 56.100 -0.115 0.000 0.968 260 R CB -0.506 29.777 30.300 -0.029 0.000 0.861 260 R HN 0.442 nan 8.270 nan 0.000 0.440 261 S N 1.132 116.741 115.700 -0.151 0.000 2.356 261 S HA -0.142 4.331 4.470 0.006 0.000 0.223 261 S C 1.954 176.441 174.600 -0.188 0.000 1.032 261 S CA 1.106 59.236 58.200 -0.117 0.000 1.005 261 S CB -0.176 63.079 63.200 0.091 0.000 0.867 261 S HN 0.239 nan 8.310 nan 0.000 0.449 262 L N 1.403 122.386 121.223 -0.401 0.000 2.017 262 L HA 0.057 4.400 4.340 0.006 0.000 0.208 262 L C 2.229 178.962 176.870 -0.230 0.000 1.073 262 L CA 1.869 56.370 54.840 -0.565 0.000 0.745 262 L CB -1.154 40.375 42.059 -0.884 0.000 0.894 262 L HN 0.465 nan 8.230 nan 0.000 0.432 263 L N -0.861 120.284 121.223 -0.130 0.000 2.013 263 L HA -0.223 4.121 4.340 0.006 0.000 0.212 263 L C 2.731 179.592 176.870 -0.014 0.000 1.073 263 L CA 2.228 57.060 54.840 -0.014 0.000 0.753 263 L CB -1.206 40.809 42.059 -0.074 0.000 0.890 263 L HN 0.493 nan 8.230 nan 0.000 0.432 264 S N -1.121 114.469 115.700 -0.184 0.000 2.365 264 S HA -0.282 4.191 4.470 0.006 0.000 0.225 264 S C 1.929 176.217 174.600 -0.520 0.000 1.039 264 S CA 1.784 59.695 58.200 -0.482 0.000 1.033 264 S CB -0.287 62.365 63.200 -0.913 0.000 0.887 264 S HN 0.702 nan 8.310 nan 0.000 0.447 265 Q N -0.272 119.242 119.800 -0.478 0.000 2.226 265 Q HA -0.023 4.321 4.340 0.006 0.000 0.204 265 Q C 2.143 177.990 176.000 -0.256 0.000 0.975 265 Q CA 1.323 56.813 55.803 -0.522 0.000 0.866 265 Q CB -0.229 28.424 28.738 -0.141 0.000 0.915 265 Q HN 0.613 nan 8.270 nan 0.000 0.440 266 M N -0.146 119.367 119.600 -0.144 0.000 2.492 266 M HA -0.010 4.473 4.480 0.006 0.000 0.262 266 M C 1.159 177.418 176.300 -0.070 0.000 1.090 266 M CA 0.856 56.133 55.300 -0.038 0.000 1.110 266 M CB 0.377 32.974 32.600 -0.007 0.000 1.407 266 M HN 0.129 nan 8.290 nan 0.000 0.470 267 L N -0.892 120.226 121.223 -0.174 0.000 2.818 267 L HA 0.181 4.524 4.340 0.006 0.000 0.243 267 L C 0.029 176.912 176.870 0.022 0.000 1.185 267 L CA -0.463 54.224 54.840 -0.255 0.000 0.988 267 L CB -0.456 41.381 42.059 -0.370 0.000 1.292 267 L HN 0.150 nan 8.230 nan 0.000 0.519 268 H N -0.553 118.562 119.070 0.075 0.000 3.001 268 H HA -0.048 4.511 4.556 0.006 0.000 0.334 268 H C 0.610 175.967 175.328 0.047 0.000 1.034 268 H CA 0.501 56.578 56.048 0.049 0.000 1.420 268 H CB 0.756 30.536 29.762 0.031 0.000 1.405 268 H HN 0.027 nan 8.280 nan 0.000 0.593 269 Y N 0.713 121.092 120.300 0.130 0.000 2.114 269 Y HA -0.188 4.366 4.550 0.006 0.000 0.284 269 Y C 1.429 176.710 175.900 -1.033 0.000 1.143 269 Y CA 1.490 59.418 58.100 -0.287 0.000 1.135 269 Y CB -0.052 38.365 38.460 -0.072 0.000 0.980 269 Y HN 0.577 nan 8.280 nan 0.000 0.499 270 D N 0.569 120.584 120.400 -0.641 0.000 2.382 270 D HA 0.006 4.650 4.640 0.006 0.000 0.259 270 D C -1.939 174.156 176.300 -0.342 0.000 1.224 270 D CA -1.624 51.902 54.000 -0.789 0.000 0.894 270 D CB 1.236 41.867 40.800 -0.282 0.000 1.127 270 D HN 0.052 nan 8.370 nan 0.000 0.487 271 P HA -0.101 nan 4.420 nan 0.000 0.219 271 P C 0.914 178.229 177.300 0.026 0.000 1.146 271 P CA 0.867 63.943 63.100 -0.040 0.000 0.808 271 P CB 0.304 32.038 31.700 0.057 0.000 0.779 272 N N -0.941 117.772 118.700 0.022 0.000 2.354 272 N HA -0.066 4.677 4.740 0.006 0.000 0.179 272 N C 1.424 176.954 175.510 0.033 0.000 1.021 272 N CA 0.951 54.027 53.050 0.044 0.000 0.887 272 N CB -0.137 38.384 38.487 0.057 0.000 0.974 272 N HN 0.019 nan 8.380 nan 0.000 0.437 273 K N -0.249 120.151 120.400 0.000 0.000 2.323 273 K HA 0.084 4.407 4.320 0.006 0.000 0.197 273 K C 0.384 177.059 176.600 0.124 0.000 1.043 273 K CA -0.154 56.121 56.287 -0.020 0.000 0.997 273 K CB 0.336 32.716 32.500 -0.200 0.000 0.807 273 K HN 0.075 nan 8.250 nan 0.000 0.497 274 R N 2.072 122.668 120.500 0.161 0.000 2.585 274 R HA 0.035 4.378 4.340 0.006 0.000 0.275 274 R C 0.013 176.426 176.300 0.189 0.000 1.018 274 R CA -0.013 56.225 56.100 0.231 0.000 1.072 274 R CB 0.196 30.607 30.300 0.184 0.000 0.953 274 R HN 0.091 nan 8.270 nan 0.000 0.419 275 I N 3.331 124.011 120.570 0.185 0.000 2.752 275 I HA -0.090 4.083 4.170 0.006 0.000 0.287 275 I C 0.333 176.539 176.117 0.147 0.000 1.188 275 I CA 0.554 61.948 61.300 0.156 0.000 1.427 275 I CB 0.716 38.798 38.000 0.137 0.000 1.365 275 I HN 0.821 nan 8.210 nan 0.000 0.585 276 S N 5.734 121.518 115.700 0.141 0.000 2.645 276 S HA 0.454 4.928 4.470 0.006 0.000 0.266 276 S C 1.026 175.720 174.600 0.157 0.000 1.258 276 S CA -0.225 58.064 58.200 0.149 0.000 0.990 276 S CB 1.616 64.891 63.200 0.126 0.000 0.967 276 S HN 0.814 nan 8.310 nan 0.000 0.556 277 A N 1.504 124.433 122.820 0.182 0.000 1.877 277 A HA -0.085 4.239 4.320 0.006 0.000 0.216 277 A C 2.222 179.851 177.584 0.074 0.000 1.186 277 A CA 1.553 53.660 52.037 0.118 0.000 0.620 277 A CB -0.981 18.070 19.000 0.086 0.000 0.822 277 A HN 0.886 nan 8.150 nan 0.000 0.443 278 K N -0.620 119.829 120.400 0.081 0.000 2.020 278 K HA -0.198 4.126 4.320 0.006 0.000 0.212 278 K C 2.325 178.980 176.600 0.092 0.000 1.050 278 K CA 1.474 57.799 56.287 0.063 0.000 0.929 278 K CB -0.385 32.156 32.500 0.068 0.000 0.714 278 K HN 0.450 nan 8.250 nan 0.000 0.443 279 A N 1.028 123.917 122.820 0.116 0.000 1.933 279 A HA -0.109 4.214 4.320 0.006 0.000 0.218 279 A C 2.288 179.993 177.584 0.201 0.000 1.175 279 A CA 1.865 53.987 52.037 0.142 0.000 0.628 279 A CB -0.563 18.518 19.000 0.136 0.000 0.814 279 A HN 0.411 nan 8.150 nan 0.000 0.444 280 A N -0.205 122.738 122.820 0.205 0.000 1.940 280 A HA -0.063 4.261 4.320 0.006 0.000 0.219 280 A C 2.095 179.934 177.584 0.424 0.000 1.176 280 A CA 1.468 53.680 52.037 0.292 0.000 0.631 280 A CB -0.593 18.543 19.000 0.227 0.000 0.814 280 A HN 0.486 nan 8.150 nan 0.000 0.446 281 L N -1.090 120.267 121.223 0.223 0.000 2.191 281 L HA -0.166 4.177 4.340 0.006 0.000 0.212 281 L C 2.730 179.832 176.870 0.387 0.000 1.103 281 L CA 0.931 55.865 54.840 0.156 0.000 0.769 281 L CB -0.295 41.718 42.059 -0.076 0.000 0.908 281 L HN 0.442 nan 8.230 nan 0.000 0.438 282 A N -2.338 120.675 122.820 0.322 0.000 2.251 282 A HA -0.052 4.272 4.320 0.006 0.000 0.209 282 A C 0.977 178.744 177.584 0.304 0.000 1.187 282 A CA -0.131 52.071 52.037 0.276 0.000 0.823 282 A CB -0.556 18.547 19.000 0.171 0.000 0.846 282 A HN 0.309 nan 8.150 nan 0.000 0.486 283 H N 0.762 120.026 119.070 0.323 0.000 2.897 283 H HA 0.063 4.623 4.556 0.006 0.000 0.347 283 H C -1.706 173.736 175.328 0.191 0.000 1.068 283 H CA -1.017 55.168 56.048 0.229 0.000 1.426 283 H CB 1.064 30.949 29.762 0.206 0.000 1.410 283 H HN 0.002 nan 8.280 nan 0.000 0.597 284 P HA -0.189 nan 4.420 nan 0.000 0.218 284 P C 1.437 178.835 177.300 0.165 0.000 1.146 284 P CA 0.907 64.010 63.100 0.005 0.000 0.813 284 P CB -0.228 31.399 31.700 -0.122 0.000 0.778 285 F N -0.403 119.665 119.950 0.197 0.000 2.192 285 F HA -0.180 4.351 4.527 0.006 0.000 0.301 285 F C 1.448 177.057 175.800 -0.318 0.000 1.079 285 F CA 1.437 59.348 58.000 -0.148 0.000 1.303 285 F CB -0.689 38.035 39.000 -0.460 0.000 1.024 285 F HN -0.173 nan 8.300 nan 0.000 0.494 286 F N -0.177 119.842 119.950 0.116 0.000 2.732 286 F HA 0.096 4.626 4.527 0.005 0.000 0.303 286 F C 2.240 177.932 175.800 -0.180 0.000 1.110 286 F CA 0.035 57.956 58.000 -0.133 0.000 1.355 286 F CB -1.051 37.950 39.000 0.002 0.000 1.081 286 F HN 0.047 nan 8.300 nan 0.000 0.565 287 Q N 1.384 121.190 119.800 0.011 0.000 2.152 287 Q HA -0.216 4.128 4.340 0.006 0.000 0.206 287 Q C 0.783 176.739 176.000 -0.073 0.000 0.985 287 Q CA 2.035 57.830 55.803 -0.014 0.000 0.863 287 Q CB -0.192 28.540 28.738 -0.010 0.000 0.904 287 Q HN 0.504 nan 8.270 nan 0.000 0.422 288 D N -0.558 119.768 120.400 -0.124 0.000 2.525 288 D HA 0.047 4.690 4.640 0.006 0.000 0.229 288 D C 0.286 176.480 176.300 -0.178 0.000 1.202 288 D CA -0.351 53.569 54.000 -0.135 0.000 0.828 288 D CB -0.297 40.431 40.800 -0.119 0.000 1.008 288 D HN -0.039 nan 8.370 nan 0.000 0.493 289 V N 1.285 121.063 119.914 -0.226 0.000 2.872 289 V HA 0.385 4.508 4.120 0.006 0.000 0.307 289 V C 0.415 176.372 176.094 -0.228 0.000 1.072 289 V CA 0.902 63.036 62.300 -0.276 0.000 1.148 289 V CB 0.882 32.404 31.823 -0.502 0.000 0.954 289 V HN 0.640 nan 8.190 nan 0.000 0.490 290 T N 3.156 117.606 114.554 -0.173 0.000 2.696 290 T HA 0.480 4.833 4.350 0.006 0.000 0.291 290 T C -0.688 173.961 174.700 -0.085 0.000 1.095 290 T CA -0.860 61.170 62.100 -0.116 0.000 1.026 290 T CB 1.641 70.455 68.868 -0.089 0.000 1.390 290 T HN 0.651 nan 8.240 nan 0.000 0.513 291 K N 1.896 122.264 120.400 -0.054 0.000 2.624 291 K HA 0.451 4.774 4.320 0.006 0.000 0.200 291 K C -2.665 173.914 176.600 -0.035 0.000 1.036 291 K CA -1.625 54.644 56.287 -0.030 0.000 1.029 291 K CB 0.547 33.046 32.500 -0.002 0.000 1.317 291 K HN 0.422 nan 8.250 nan 0.000 0.555 292 P HA 0.111 nan 4.420 nan 0.000 0.274 292 P C -0.918 176.358 177.300 -0.040 0.000 1.246 292 P CA -0.645 62.425 63.100 -0.049 0.000 0.795 292 P CB 0.837 32.496 31.700 -0.068 0.000 1.006 293 V N 1.954 121.859 119.914 -0.015 0.000 2.439 293 V HA 0.383 4.507 4.120 0.006 0.000 0.282 293 V C -1.732 174.376 176.094 0.023 0.000 1.039 293 V CA -1.497 60.805 62.300 0.003 0.000 0.913 293 V CB 0.649 32.484 31.823 0.019 0.000 0.983 293 V HN 0.620 nan 8.190 nan 0.000 0.460 294 P HA 0.251 nan 4.420 nan 0.000 0.278 294 P C -0.851 176.538 177.300 0.148 0.000 1.266 294 P CA -0.462 62.684 63.100 0.076 0.000 0.807 294 P CB 0.880 32.500 31.700 -0.133 0.000 1.094 295 H N 1.545 120.710 119.070 0.158 0.000 2.597 295 H HA 0.377 4.937 4.556 0.006 0.000 0.303 295 H C -0.895 174.537 175.328 0.174 0.000 1.057 295 H CA -0.497 55.626 56.048 0.125 0.000 1.261 295 H CB 0.267 30.094 29.762 0.109 0.000 1.397 295 H HN 0.258 nan 8.280 nan 0.000 0.461 296 L N 5.577 126.649 121.223 -0.251 0.000 2.322 296 L HA 0.398 4.741 4.340 0.006 0.000 0.281 296 L C 0.291 176.999 176.870 -0.271 0.000 1.014 296 L CA -0.753 53.986 54.840 -0.169 0.000 0.815 296 L CB 2.146 44.128 42.059 -0.129 0.000 1.247 296 L HN 0.472 nan 8.230 nan 0.000 0.421 297 R N 4.030 124.444 120.500 -0.143 0.000 2.280 297 R HA 0.559 4.902 4.340 0.006 0.000 0.326 297 R C -0.945 175.331 176.300 -0.040 0.000 1.080 297 R CA -0.361 55.678 56.100 -0.103 0.000 1.002 297 R CB 0.412 30.689 30.300 -0.039 0.000 1.136 297 R HN 0.598 nan 8.270 nan 0.000 0.509 298 L N 0.000 121.190 121.223 -0.055 0.000 2.949 298 L HA 0.000 4.343 4.340 0.006 0.000 0.249 298 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 298 L CB 0.000 42.001 42.059 -0.097 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502