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 2vae_1_E DATA FIRST_RESID 7 DATA SEQUENCE VIKEFMRFKV RMEGSVNGHE FEIEGEGEGR PYEGTQTAKL KVTKGGPLPF DATA SEQUENCE AWDILSPQFX XXSKVYVKHP ADIPDYKKLS FPEGFKWERV MNFEDGGVVT DATA SEQUENCE VTQDSSLQDG CFIYKVKFIG VNFPSDGPVM QKKTMGWEPS TERLYPRDGV DATA SEQUENCE LKGEIHKALK LKDGGHYLVE FKSIYMAKKP VQLPGYYYVD SKLDITSHNE DATA SEQUENCE DYTIVEQYER AEGRHHLFL 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.075 176.094 -0.031 0.000 1.182 7 V CA 0.000 62.310 62.300 0.017 0.000 1.235 7 V CB 0.000 31.843 31.823 0.034 0.000 1.184 8 I N 4.042 124.632 120.570 0.032 0.000 2.291 8 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 8 I C 0.301 176.516 176.117 0.163 0.000 1.064 8 I CA -0.284 61.020 61.300 0.007 0.000 1.269 8 I CB 0.839 38.845 38.000 0.010 0.000 1.418 8 I HN 0.103 nan 8.210 nan 0.000 0.485 9 K N 5.127 125.575 120.400 0.080 0.000 2.117 9 K HA 0.222 4.542 4.320 -0.000 0.000 0.240 9 K C 0.940 177.709 176.600 0.282 0.000 1.031 9 K CA -0.393 55.987 56.287 0.155 0.000 0.909 9 K CB 0.741 33.291 32.500 0.083 0.000 1.097 9 K HN 0.455 nan 8.250 nan 0.000 0.492 10 E N -0.031 120.334 120.200 0.275 0.000 2.268 10 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 10 E C -0.158 176.655 176.600 0.354 0.000 0.995 10 E CA 0.843 57.448 56.400 0.342 0.000 0.836 10 E CB 0.041 29.874 29.700 0.220 0.000 0.763 10 E HN 0.278 nan 8.360 nan 0.000 0.491 11 F N 0.799 120.835 119.950 0.143 0.000 2.518 11 F HA 0.407 4.933 4.527 -0.000 0.000 0.323 11 F C -0.966 174.898 175.800 0.107 0.000 1.129 11 F CA -0.912 57.171 58.000 0.139 0.000 0.920 11 F CB 1.088 40.148 39.000 0.100 0.000 1.160 11 F HN -0.314 nan 8.300 nan 0.000 0.440 12 M N 5.969 125.210 119.600 -0.599 0.000 2.433 12 M HA 0.458 4.938 4.480 -0.000 0.000 0.290 12 M C -0.713 175.310 176.300 -0.461 0.000 1.173 12 M CA -0.501 54.526 55.300 -0.454 0.000 0.905 12 M CB 2.879 35.348 32.600 -0.219 0.000 1.692 12 M HN 0.641 nan 8.290 nan 0.000 0.462 13 R N 1.311 121.610 120.500 -0.336 0.000 2.596 13 R HA 0.866 5.206 4.340 -0.000 0.000 0.267 13 R C -0.918 175.446 176.300 0.107 0.000 1.026 13 R CA -0.471 55.532 56.100 -0.161 0.000 1.087 13 R CB 1.484 31.693 30.300 -0.151 0.000 1.132 13 R HN 0.617 nan 8.270 nan 0.000 0.531 14 F N -1.882 118.069 119.950 0.002 0.000 2.629 14 F HA 0.637 5.164 4.527 -0.000 0.000 0.316 14 F C -1.187 174.559 175.800 -0.090 0.000 1.081 14 F CA -1.294 56.654 58.000 -0.087 0.000 0.954 14 F CB 1.498 40.329 39.000 -0.281 0.000 1.337 14 F HN 0.124 nan 8.300 nan 0.000 0.474 15 K N 1.737 122.231 120.400 0.157 0.000 2.371 15 K HA 0.757 5.077 4.320 -0.000 0.000 0.251 15 K C -1.821 174.947 176.600 0.280 0.000 0.934 15 K CA -1.239 55.140 56.287 0.154 0.000 0.798 15 K CB 2.915 35.465 32.500 0.084 0.000 1.204 15 K HN 0.655 nan 8.250 nan 0.000 0.427 16 V N 2.284 122.405 119.914 0.346 0.000 2.841 16 V HA 0.591 4.711 4.120 -0.000 0.000 0.310 16 V C -1.582 174.710 176.094 0.329 0.000 1.090 16 V CA -0.727 61.835 62.300 0.437 0.000 0.930 16 V CB 2.032 34.272 31.823 0.694 0.000 1.014 16 V HN 0.815 nan 8.190 nan 0.000 0.425 17 R N 5.863 126.542 120.500 0.299 0.000 2.628 17 R HA 0.702 5.042 4.340 -0.000 0.000 0.288 17 R C -1.436 175.006 176.300 0.237 0.000 0.980 17 R CA -0.677 55.568 56.100 0.241 0.000 0.891 17 R CB 1.979 32.374 30.300 0.158 0.000 1.188 17 R HN 0.861 nan 8.270 nan 0.000 0.450 18 M N 3.378 123.133 119.600 0.258 0.000 2.395 18 M HA 0.397 4.877 4.480 -0.000 0.000 0.307 18 M C -1.466 174.878 176.300 0.073 0.000 1.091 18 M CA -0.436 54.969 55.300 0.176 0.000 0.919 18 M CB 2.182 34.938 32.600 0.261 0.000 1.662 18 M HN 0.646 nan 8.290 nan 0.000 0.440 19 E N 2.901 123.082 120.200 -0.032 0.000 2.145 19 E HA 0.646 4.996 4.350 -0.000 0.000 0.270 19 E C -0.600 175.837 176.600 -0.272 0.000 0.906 19 E CA -0.600 55.715 56.400 -0.142 0.000 0.761 19 E CB 2.132 31.779 29.700 -0.088 0.000 1.116 19 E HN 0.880 nan 8.360 nan 0.000 0.408 20 G N 0.863 109.251 108.800 -0.688 0.000 2.694 20 G HA2 0.543 4.503 3.960 -0.000 0.000 0.290 20 G HA3 0.543 4.503 3.960 -0.000 0.000 0.290 20 G C -1.279 173.093 174.900 -0.880 0.000 1.386 20 G CA -0.495 44.124 45.100 -0.802 0.000 0.872 20 G HN 0.320 nan 8.290 nan 0.000 0.475 21 S N -1.281 114.331 115.700 -0.146 0.000 2.540 21 S HA 0.699 5.169 4.470 -0.000 0.000 0.275 21 S C -1.460 173.356 174.600 0.361 0.000 1.123 21 S CA -0.485 57.804 58.200 0.148 0.000 0.907 21 S CB 1.903 65.140 63.200 0.061 0.000 1.081 21 S HN 0.865 nan 8.310 nan 0.000 0.476 22 V N 4.727 124.836 119.914 0.326 0.000 2.569 22 V HA 0.478 4.598 4.120 -0.000 0.000 0.301 22 V C -0.470 175.702 176.094 0.129 0.000 1.044 22 V CA -0.833 61.505 62.300 0.064 0.000 0.874 22 V CB 1.427 32.850 31.823 -0.665 0.000 1.002 22 V HN 1.046 nan 8.190 nan 0.000 0.424 23 N N 3.875 122.669 118.700 0.156 0.000 2.716 23 N HA -0.215 4.525 4.740 -0.000 0.000 0.250 23 N C 1.179 176.779 175.510 0.151 0.000 1.033 23 N CA 1.912 55.051 53.050 0.148 0.000 0.727 23 N CB -0.975 37.598 38.487 0.144 0.000 0.950 23 N HN 1.560 nan 8.380 nan 0.000 0.541 24 G N -1.595 107.292 108.800 0.144 0.000 2.179 24 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.260 24 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.260 24 G C -0.119 174.882 174.900 0.168 0.000 0.977 24 G CA 0.624 45.798 45.100 0.125 0.000 0.641 24 G HN 0.876 nan 8.290 nan 0.000 0.533 25 H N 1.592 120.762 119.070 0.167 0.000 2.705 25 H HA 0.596 5.151 4.556 -0.000 0.000 0.291 25 H C 0.357 175.886 175.328 0.334 0.000 1.085 25 H CA -0.317 55.871 56.048 0.234 0.000 1.357 25 H CB 0.428 30.359 29.762 0.282 0.000 1.419 25 H HN 0.434 nan 8.280 nan 0.000 0.462 26 E N 5.091 125.265 120.200 -0.043 0.000 2.313 26 E HA 0.288 4.638 4.350 -0.000 0.000 0.272 26 E C -0.882 175.800 176.600 0.137 0.000 1.038 26 E CA -0.515 55.889 56.400 0.007 0.000 0.863 26 E CB 1.340 30.998 29.700 -0.070 0.000 1.060 26 E HN 0.526 nan 8.360 nan 0.000 0.402 27 F N -1.279 118.729 119.950 0.096 0.000 2.713 27 F HA 0.559 5.086 4.527 -0.000 0.000 0.311 27 F C -1.007 174.868 175.800 0.124 0.000 1.141 27 F CA -1.121 56.962 58.000 0.139 0.000 0.939 27 F CB 1.370 40.527 39.000 0.261 0.000 1.325 27 F HN 0.205 nan 8.300 nan 0.000 0.453 28 E N 1.663 122.038 120.200 0.291 0.000 2.293 28 E HA 0.726 5.076 4.350 -0.000 0.000 0.270 28 E C -1.508 175.286 176.600 0.322 0.000 0.879 28 E CA -0.838 55.684 56.400 0.204 0.000 0.756 28 E CB 3.390 33.161 29.700 0.119 0.000 1.208 28 E HN 0.604 nan 8.360 nan 0.000 0.428 29 I N 1.717 122.481 120.570 0.323 0.000 2.619 29 I HA 0.312 4.482 4.170 -0.000 0.000 0.292 29 I C -0.633 175.642 176.117 0.264 0.000 1.100 29 I CA -0.533 60.972 61.300 0.342 0.000 1.043 29 I CB 2.181 40.487 38.000 0.510 0.000 1.239 29 I HN 0.408 nan 8.210 nan 0.000 0.420 30 E N 3.037 123.348 120.200 0.186 0.000 2.312 30 E HA 0.812 5.162 4.350 -0.000 0.000 0.267 30 E C -0.543 176.117 176.600 0.100 0.000 0.894 30 E CA -0.834 55.657 56.400 0.152 0.000 0.773 30 E CB 3.024 32.792 29.700 0.114 0.000 1.241 30 E HN 0.784 nan 8.360 nan 0.000 0.432 31 G N 1.075 109.939 108.800 0.108 0.000 2.548 31 G HA2 0.491 4.451 3.960 -0.000 0.000 0.301 31 G HA3 0.491 4.451 3.960 -0.000 0.000 0.301 31 G C -1.419 173.511 174.900 0.049 0.000 1.349 31 G CA -0.562 44.568 45.100 0.050 0.000 0.792 31 G HN 0.420 nan 8.290 nan 0.000 0.481 32 E N -1.738 118.426 120.200 -0.060 0.000 2.433 32 E HA 0.643 4.993 4.350 -0.000 0.000 0.278 32 E C -0.475 175.796 176.600 -0.549 0.000 0.976 32 E CA -0.833 55.430 56.400 -0.228 0.000 0.793 32 E CB 2.745 32.349 29.700 -0.160 0.000 1.311 32 E HN 0.933 nan 8.360 nan 0.000 0.460 33 G N 0.517 108.626 108.800 -1.151 0.000 2.687 33 G HA2 0.644 4.604 3.960 -0.000 0.000 0.291 33 G HA3 0.644 4.604 3.960 -0.000 0.000 0.291 33 G C -1.632 172.753 174.900 -0.859 0.000 1.420 33 G CA -0.656 43.665 45.100 -1.299 0.000 0.796 33 G HN 0.563 nan 8.290 nan 0.000 0.485 34 E N -1.652 118.289 120.200 -0.432 0.000 2.416 34 E HA 0.715 5.064 4.350 -0.000 0.000 0.280 34 E C -0.315 176.231 176.600 -0.090 0.000 1.055 34 E CA -0.725 55.552 56.400 -0.206 0.000 0.825 34 E CB 1.745 31.417 29.700 -0.047 0.000 1.312 34 E HN 1.681 nan 8.360 nan 0.000 0.452 35 G N 0.412 109.211 108.800 -0.001 0.000 2.348 35 G HA2 0.344 4.303 3.960 -0.000 0.000 0.296 35 G HA3 0.344 4.303 3.960 -0.000 0.000 0.296 35 G C -1.538 173.598 174.900 0.393 0.000 1.258 35 G CA -1.004 44.209 45.100 0.187 0.000 0.868 35 G HN 0.295 nan 8.290 nan 0.000 0.488 36 R N 0.813 121.570 120.500 0.428 0.000 2.363 36 R HA 0.324 4.664 4.340 -0.000 0.000 0.297 36 R C -2.279 174.201 176.300 0.301 0.000 1.208 36 R CA -1.542 54.774 56.100 0.360 0.000 1.121 36 R CB 2.219 32.706 30.300 0.312 0.000 1.124 36 R HN 0.173 nan 8.270 nan 0.000 0.561 37 P HA -0.098 nan 4.420 nan 0.000 0.220 37 P C 0.479 177.625 177.300 -0.256 0.000 1.148 37 P CA 1.196 64.158 63.100 -0.230 0.000 0.803 37 P CB 0.103 31.429 31.700 -0.623 0.000 0.782 38 Y N -0.842 119.510 120.300 0.087 0.000 2.511 38 Y HA 0.094 4.643 4.550 -0.001 0.000 0.279 38 Y C 1.888 177.843 175.900 0.091 0.000 1.157 38 Y CA 0.510 58.658 58.100 0.080 0.000 1.300 38 Y CB -0.348 38.151 38.460 0.065 0.000 1.052 38 Y HN 0.050 nan 8.280 nan 0.000 0.529 39 E N -0.935 119.397 120.200 0.220 0.000 2.460 39 E HA 0.198 4.548 4.350 -0.000 0.000 0.200 39 E C 1.385 178.064 176.600 0.132 0.000 1.011 39 E CA 0.434 56.937 56.400 0.172 0.000 0.912 39 E CB 0.546 30.355 29.700 0.181 0.000 0.953 39 E HN 0.383 nan 8.360 nan 0.000 0.494 40 G N 2.459 111.336 108.800 0.128 0.000 2.149 40 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.235 40 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.235 40 G C 0.273 175.201 174.900 0.048 0.000 1.018 40 G CA 0.612 45.761 45.100 0.082 0.000 0.728 40 G HN 0.318 nan 8.290 nan 0.000 0.508 41 T N -2.500 112.102 114.554 0.080 0.000 2.893 41 T HA 0.805 5.155 4.350 -0.000 0.000 0.291 41 T C -0.650 173.993 174.700 -0.095 0.000 1.028 41 T CA 0.187 62.263 62.100 -0.041 0.000 0.995 41 T CB 2.543 71.479 68.868 0.113 0.000 1.051 41 T HN 1.398 nan 8.240 nan 0.000 0.470 42 Q N 0.060 119.664 119.800 -0.327 0.000 2.578 42 Q HA 0.657 4.997 4.340 -0.000 0.000 0.284 42 Q C -1.418 174.464 176.000 -0.196 0.000 0.960 42 Q CA -1.244 54.390 55.803 -0.281 0.000 0.809 42 Q CB 1.443 29.828 28.738 -0.589 0.000 1.462 42 Q HN 0.841 nan 8.270 nan 0.000 0.392 43 T N -1.714 112.821 114.554 -0.032 0.000 2.916 43 T HA 0.961 5.311 4.350 -0.000 0.000 0.292 43 T C -0.696 174.019 174.700 0.025 0.000 1.064 43 T CA -0.338 61.804 62.100 0.070 0.000 1.011 43 T CB 1.933 70.883 68.868 0.138 0.000 1.152 43 T HN 1.033 nan 8.240 nan 0.000 0.510 44 A N 1.091 123.960 122.820 0.082 0.000 2.539 44 A HA 0.822 5.142 4.320 -0.000 0.000 0.296 44 A C -1.027 176.572 177.584 0.026 0.000 1.073 44 A CA -1.015 51.051 52.037 0.048 0.000 0.700 44 A CB 1.816 21.001 19.000 0.308 0.000 1.296 44 A HN 0.994 nan 8.150 nan 0.000 0.405 45 K N 2.049 122.427 120.400 -0.038 0.000 2.507 45 K HA 0.605 4.925 4.320 -0.000 0.000 0.252 45 K C -1.656 174.906 176.600 -0.063 0.000 0.943 45 K CA -0.599 55.660 56.287 -0.048 0.000 0.808 45 K CB 0.915 33.380 32.500 -0.059 0.000 1.142 45 K HN 0.523 nan 8.250 nan 0.000 0.426 46 L N 3.217 124.388 121.223 -0.086 0.000 2.342 46 L HA 0.569 4.909 4.340 -0.000 0.000 0.271 46 L C -0.535 176.301 176.870 -0.057 0.000 1.008 46 L CA -0.730 54.053 54.840 -0.095 0.000 0.818 46 L CB 1.463 43.435 42.059 -0.146 0.000 1.296 46 L HN 0.673 nan 8.230 nan 0.000 0.427 47 K N 1.273 121.683 120.400 0.017 0.000 2.471 47 K HA 0.494 4.814 4.320 -0.000 0.000 0.252 47 K C -1.069 175.604 176.600 0.121 0.000 0.938 47 K CA -0.743 55.563 56.287 0.033 0.000 0.796 47 K CB 2.793 35.303 32.500 0.017 0.000 1.161 47 K HN 0.211 nan 8.250 nan 0.000 0.425 48 V N 3.103 123.103 119.914 0.143 0.000 2.446 48 V HA -0.030 4.090 4.120 -0.000 0.000 0.276 48 V C 1.340 177.522 176.094 0.146 0.000 1.030 48 V CA 0.562 62.983 62.300 0.200 0.000 1.033 48 V CB 0.524 32.459 31.823 0.187 0.000 0.993 48 V HN 1.022 nan 8.190 nan 0.000 0.477 49 T N 1.263 115.916 114.554 0.164 0.000 2.990 49 T HA 0.261 4.611 4.350 -0.000 0.000 0.250 49 T C 0.392 175.163 174.700 0.118 0.000 1.041 49 T CA -0.098 62.074 62.100 0.120 0.000 1.010 49 T CB 0.355 69.287 68.868 0.107 0.000 1.003 49 T HN 0.497 nan 8.240 nan 0.000 0.499 50 K N -0.278 120.217 120.400 0.158 0.000 2.542 50 K HA 0.489 4.809 4.320 -0.000 0.000 0.259 50 K C 0.202 176.926 176.600 0.207 0.000 0.932 50 K CA -0.061 56.312 56.287 0.142 0.000 0.820 50 K CB 1.344 33.908 32.500 0.108 0.000 1.345 50 K HN 0.206 nan 8.250 nan 0.000 0.432 51 G N 1.444 110.350 108.800 0.176 0.000 2.143 51 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.249 51 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.249 51 G C 0.209 175.305 174.900 0.327 0.000 0.981 51 G CA -0.033 45.214 45.100 0.244 0.000 0.665 51 G HN 0.863 nan 8.290 nan 0.000 0.528 52 G N 0.161 109.078 108.800 0.195 0.000 2.451 52 G HA2 0.736 4.696 3.960 -0.000 0.000 0.303 52 G HA3 0.736 4.696 3.960 -0.000 0.000 0.303 52 G C -1.175 173.774 174.900 0.081 0.000 1.166 52 G CA -0.482 44.687 45.100 0.116 0.000 0.884 52 G HN 0.334 nan 8.290 nan 0.000 0.514 53 P HA 0.239 nan 4.420 nan 0.000 0.275 53 P C -0.259 176.966 177.300 -0.125 0.000 1.228 53 P CA -0.345 62.735 63.100 -0.033 0.000 0.786 53 P CB 1.219 32.895 31.700 -0.040 0.000 0.927 54 L N 4.138 125.202 121.223 -0.266 0.000 2.380 54 L HA 0.183 4.523 4.340 -0.000 0.000 0.273 54 L C -1.193 175.299 176.870 -0.630 0.000 1.138 54 L CA -1.506 52.967 54.840 -0.612 0.000 0.832 54 L CB 0.375 41.776 42.059 -1.096 0.000 1.124 54 L HN 0.317 nan 8.230 nan 0.000 0.454 55 P HA 0.088 nan 4.420 nan 0.000 0.253 55 P C -0.796 176.381 177.300 -0.205 0.000 1.459 55 P CA 0.226 63.120 63.100 -0.343 0.000 0.908 55 P CB -0.225 31.310 31.700 -0.275 0.000 1.470 56 F N -2.690 117.092 119.950 -0.280 0.000 2.715 56 F HA 0.790 5.317 4.527 -0.000 0.000 0.318 56 F C -0.806 174.831 175.800 -0.272 0.000 1.141 56 F CA -2.374 55.454 58.000 -0.287 0.000 0.950 56 F CB 0.323 39.118 39.000 -0.342 0.000 1.374 56 F HN -0.206 nan 8.300 nan 0.000 0.477 57 A N 2.349 125.165 122.820 -0.007 0.000 2.524 57 A HA 0.051 4.370 4.320 -0.000 0.000 0.250 57 A C 0.773 178.358 177.584 0.002 0.000 1.078 57 A CA -0.164 51.818 52.037 -0.092 0.000 0.761 57 A CB -0.370 18.573 19.000 -0.094 0.000 1.012 57 A HN 1.052 nan 8.150 nan 0.000 0.500 58 W N 2.699 123.829 121.300 -0.283 0.000 2.342 58 W HA -0.188 4.472 4.660 -0.000 0.000 0.297 58 W C 0.468 177.038 176.519 0.086 0.000 1.213 58 W CA 2.128 59.401 57.345 -0.121 0.000 1.251 58 W CB -0.094 29.263 29.460 -0.171 0.000 1.136 58 W HN 0.846 nan 8.180 nan 0.000 0.526 59 D N 1.069 121.542 120.400 0.122 0.000 2.190 59 D HA -0.239 4.401 4.640 -0.000 0.000 0.200 59 D C 2.005 178.490 176.300 0.307 0.000 0.992 59 D CA 2.169 56.260 54.000 0.151 0.000 0.854 59 D CB -0.648 40.056 40.800 -0.160 0.000 0.936 59 D HN 0.502 nan 8.370 nan 0.000 0.462 60 I N -2.124 118.585 120.570 0.232 0.000 2.614 60 I HA -0.141 4.029 4.170 -0.000 0.000 0.258 60 I C 1.909 178.213 176.117 0.313 0.000 1.189 60 I CA 0.938 62.510 61.300 0.453 0.000 1.462 60 I CB -0.297 37.904 38.000 0.335 0.000 1.092 60 I HN -0.091 nan 8.210 nan 0.000 0.442 61 L N 1.235 122.416 121.223 -0.070 0.000 2.307 61 L HA 0.006 4.345 4.340 -0.000 0.000 0.211 61 L C 2.906 179.665 176.870 -0.187 0.000 1.099 61 L CA 0.920 55.544 54.840 -0.360 0.000 0.816 61 L CB -0.548 41.076 42.059 -0.725 0.000 0.952 61 L HN 0.392 nan 8.230 nan 0.000 0.455 62 S N 0.766 116.512 115.700 0.077 0.000 2.370 62 S HA -0.084 4.386 4.470 -0.000 0.000 0.226 62 S C -0.738 174.061 174.600 0.332 0.000 1.033 62 S CA 0.930 59.377 58.200 0.412 0.000 1.011 62 S CB -1.788 61.781 63.200 0.616 0.000 0.852 62 S HN 0.253 nan 8.310 nan 0.000 0.457 63 P HA 0.149 nan 4.420 nan 0.000 0.245 63 P C 0.734 178.068 177.300 0.056 0.000 1.212 63 P CA 0.460 63.609 63.100 0.081 0.000 0.774 63 P CB 0.005 31.718 31.700 0.022 0.000 0.999 64 Q N -1.486 118.316 119.800 0.003 0.000 2.384 64 Q HA 0.158 4.498 4.340 -0.000 0.000 0.207 64 Q C 0.592 176.552 176.000 -0.066 0.000 0.904 64 Q CA 0.391 56.219 55.803 0.041 0.000 0.933 64 Q CB -0.337 28.373 28.738 -0.047 0.000 1.077 64 Q HN 0.281 nan 8.270 nan 0.000 0.522 70 K N 0.858 121.214 120.400 -0.072 0.000 2.487 70 K HA 0.185 4.505 4.320 -0.000 0.000 0.192 70 K C 1.649 178.183 176.600 -0.110 0.000 1.027 70 K CA 0.326 56.542 56.287 -0.120 0.000 1.054 70 K CB -0.081 32.241 32.500 -0.298 0.000 0.824 70 K HN 0.457 nan 8.250 nan 0.000 0.510 71 V N 0.482 120.354 119.914 -0.070 0.000 2.913 71 V HA -0.199 3.920 4.120 -0.000 0.000 0.260 71 V C 1.025 176.928 176.094 -0.319 0.000 1.098 71 V CA 1.394 63.544 62.300 -0.250 0.000 1.121 71 V CB -0.453 31.079 31.823 -0.485 0.000 0.714 71 V HN 0.256 nan 8.190 nan 0.000 0.487 72 Y N -0.817 119.385 120.300 -0.164 0.000 2.490 72 Y HA 0.221 4.771 4.550 -0.000 0.000 0.281 72 Y C 1.118 176.969 175.900 -0.082 0.000 1.174 72 Y CA -0.164 57.868 58.100 -0.112 0.000 1.295 72 Y CB 0.036 38.461 38.460 -0.058 0.000 1.062 72 Y HN 0.015 nan 8.280 nan 0.000 0.522 73 V N 2.212 122.155 119.914 0.047 0.000 2.585 73 V HA -0.094 4.026 4.120 -0.000 0.000 0.296 73 V C 0.459 176.596 176.094 0.072 0.000 1.035 73 V CA -0.645 61.670 62.300 0.024 0.000 1.084 73 V CB 0.756 32.576 31.823 -0.004 0.000 0.953 73 V HN 0.147 nan 8.190 nan 0.000 0.483 74 K N 4.217 124.625 120.400 0.014 0.000 2.383 74 K HA 0.178 4.498 4.320 -0.000 0.000 0.286 74 K C -0.697 175.875 176.600 -0.047 0.000 1.051 74 K CA -0.188 56.127 56.287 0.048 0.000 0.974 74 K CB 0.116 32.644 32.500 0.047 0.000 0.968 74 K HN 0.783 nan 8.250 nan 0.000 0.475 75 H N 3.911 122.992 119.070 0.018 0.000 2.495 75 H HA 0.332 4.888 4.556 -0.000 0.000 0.348 75 H C -2.025 173.303 175.328 0.001 0.000 1.113 75 H CA -1.587 54.455 56.048 -0.010 0.000 1.195 75 H CB 1.282 31.014 29.762 -0.050 0.000 1.521 75 H HN 0.605 nan 8.280 nan 0.000 0.509 76 P HA 0.083 nan 4.420 nan 0.000 0.272 76 P C 0.334 177.667 177.300 0.055 0.000 1.230 76 P CA -0.348 62.781 63.100 0.048 0.000 0.788 76 P CB 1.070 32.777 31.700 0.012 0.000 0.949 77 A N 2.097 124.949 122.820 0.054 0.000 2.024 77 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 77 A C 1.530 179.134 177.584 0.033 0.000 1.164 77 A CA 1.988 54.052 52.037 0.045 0.000 0.643 77 A CB -1.093 17.931 19.000 0.040 0.000 0.806 77 A HN 0.710 nan 8.150 nan 0.000 0.451 78 D N -0.884 119.543 120.400 0.045 0.000 2.340 78 D HA 0.087 4.727 4.640 -0.000 0.000 0.220 78 D C 0.261 176.575 176.300 0.024 0.000 1.039 78 D CA 0.066 54.102 54.000 0.060 0.000 0.866 78 D CB -0.230 40.646 40.800 0.126 0.000 0.913 78 D HN 0.447 nan 8.370 nan 0.000 0.523 79 I N 1.424 121.962 120.570 -0.053 0.000 2.382 79 I HA 0.242 4.411 4.170 -0.000 0.000 0.285 79 I C -2.429 173.592 176.117 -0.160 0.000 1.007 79 I CA -2.394 58.803 61.300 -0.171 0.000 1.142 79 I CB 1.948 39.738 38.000 -0.350 0.000 1.289 79 I HN -0.392 nan 8.210 nan 0.000 0.453 80 P HA -0.067 nan 4.420 nan 0.000 0.262 80 P C -0.522 176.618 177.300 -0.266 0.000 1.182 80 P CA 0.095 63.107 63.100 -0.146 0.000 0.761 80 P CB 0.453 32.100 31.700 -0.087 0.000 0.795 81 D N 2.662 122.885 120.400 -0.294 0.000 2.639 81 D HA 0.011 4.651 4.640 -0.000 0.000 0.233 81 D C 0.933 177.056 176.300 -0.295 0.000 1.161 81 D CA -0.526 53.152 54.000 -0.536 0.000 1.003 81 D CB -0.493 40.025 40.800 -0.470 0.000 1.034 81 D HN 0.308 nan 8.370 nan 0.000 0.514 82 Y N 3.125 123.206 120.300 -0.365 0.000 2.102 82 Y HA -0.315 4.234 4.550 -0.000 0.000 0.280 82 Y C 1.728 177.444 175.900 -0.307 0.000 1.178 82 Y CA 1.982 59.921 58.100 -0.268 0.000 1.146 82 Y CB 0.258 38.575 38.460 -0.238 0.000 0.968 82 Y HN 0.180 nan 8.280 nan 0.000 0.504 83 K N -0.081 120.099 120.400 -0.367 0.000 2.057 83 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 83 K C 2.107 178.583 176.600 -0.206 0.000 1.050 83 K CA 1.634 57.556 56.287 -0.608 0.000 0.935 83 K CB -0.157 31.834 32.500 -0.849 0.000 0.715 83 K HN 0.301 nan 8.250 nan 0.000 0.439 84 K N 0.927 121.240 120.400 -0.144 0.000 2.097 84 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 84 K C 2.031 178.689 176.600 0.096 0.000 1.049 84 K CA 1.013 57.319 56.287 0.031 0.000 0.933 84 K CB -0.115 32.334 32.500 -0.085 0.000 0.717 84 K HN 0.094 nan 8.250 nan 0.000 0.442 85 L N 1.266 122.454 121.223 -0.058 0.000 2.275 85 L HA -0.136 4.204 4.340 -0.000 0.000 0.215 85 L C 2.438 179.253 176.870 -0.093 0.000 1.119 85 L CA 0.982 55.787 54.840 -0.058 0.000 0.790 85 L CB -0.558 41.440 42.059 -0.102 0.000 0.919 85 L HN 0.245 nan 8.230 nan 0.000 0.443 86 S N -0.710 114.871 115.700 -0.198 0.000 2.481 86 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 86 S C 0.645 175.087 174.600 -0.264 0.000 0.996 86 S CA 0.034 58.057 58.200 -0.295 0.000 0.942 86 S CB -0.455 62.485 63.200 -0.434 0.000 0.768 86 S HN 0.137 nan 8.310 nan 0.000 0.520 87 F N 2.633 122.606 119.950 0.038 0.000 2.370 87 F HA 0.400 4.927 4.527 -0.000 0.000 0.324 87 F C -0.723 175.108 175.800 0.051 0.000 1.116 87 F CA -2.078 55.978 58.000 0.094 0.000 1.123 87 F CB 0.551 39.655 39.000 0.173 0.000 1.238 87 F HN -0.064 nan 8.300 nan 0.000 0.536 88 P HA -0.146 nan 4.420 nan 0.000 0.223 88 P C 1.090 178.505 177.300 0.192 0.000 1.151 88 P CA 1.164 64.439 63.100 0.292 0.000 0.787 88 P CB 0.089 31.884 31.700 0.158 0.000 0.788 89 E N 0.319 120.525 120.200 0.010 0.000 2.072 89 E HA 0.057 4.406 4.350 -0.000 0.000 0.191 89 E C 1.023 177.507 176.600 -0.194 0.000 0.985 89 E CA 1.112 57.479 56.400 -0.055 0.000 0.801 89 E CB -0.254 29.408 29.700 -0.064 0.000 0.750 89 E HN 0.233 nan 8.360 nan 0.000 0.452 90 G N -0.643 107.833 108.800 -0.540 0.000 2.500 90 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.209 90 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.209 90 G C -0.615 174.055 174.900 -0.384 0.000 1.283 90 G CA -0.394 44.114 45.100 -0.986 0.000 0.960 90 G HN 0.432 nan 8.290 nan 0.000 0.528 91 F N -1.445 118.270 119.950 -0.391 0.000 2.662 91 F HA 0.909 5.436 4.527 -0.000 0.000 0.312 91 F C -0.610 175.171 175.800 -0.032 0.000 1.113 91 F CA -1.456 56.440 58.000 -0.174 0.000 0.951 91 F CB 1.253 40.164 39.000 -0.148 0.000 1.344 91 F HN 0.631 nan 8.300 nan 0.000 0.462 92 K N 1.731 122.168 120.400 0.062 0.000 2.208 92 K HA 0.507 4.827 4.320 -0.000 0.000 0.247 92 K C -1.547 175.199 176.600 0.243 0.000 0.953 92 K CA -0.752 55.502 56.287 -0.056 0.000 0.837 92 K CB 2.289 34.751 32.500 -0.063 0.000 1.131 92 K HN 0.819 nan 8.250 nan 0.000 0.431 93 W N 1.138 122.432 121.300 -0.011 0.000 3.032 93 W HA 0.538 5.198 4.660 -0.001 0.000 0.335 93 W C -1.078 175.378 176.519 -0.105 0.000 1.154 93 W CA -0.641 56.715 57.345 0.019 0.000 1.204 93 W CB 0.947 30.510 29.460 0.172 0.000 1.416 93 W HN 0.523 nan 8.180 nan 0.000 0.521 94 E N 1.868 122.156 120.200 0.146 0.000 2.336 94 E HA 0.659 5.009 4.350 -0.000 0.000 0.267 94 E C -1.299 175.351 176.600 0.084 0.000 0.906 94 E CA -1.231 55.172 56.400 0.005 0.000 0.781 94 E CB 3.681 33.331 29.700 -0.084 0.000 1.261 94 E HN 0.444 nan 8.360 nan 0.000 0.436 95 R N 0.646 121.157 120.500 0.017 0.000 2.629 95 R HA 0.420 4.760 4.340 -0.000 0.000 0.266 95 R C -1.780 174.439 176.300 -0.135 0.000 1.051 95 R CA -0.644 55.435 56.100 -0.035 0.000 0.895 95 R CB 1.784 32.135 30.300 0.085 0.000 1.246 95 R HN 0.382 nan 8.270 nan 0.000 0.459 96 V N 1.156 120.966 119.914 -0.172 0.000 2.555 96 V HA 0.641 4.761 4.120 -0.000 0.000 0.302 96 V C -0.398 175.526 176.094 -0.283 0.000 1.038 96 V CA -0.844 61.339 62.300 -0.196 0.000 0.887 96 V CB 1.763 33.502 31.823 -0.140 0.000 0.991 96 V HN 0.752 nan 8.190 nan 0.000 0.434 97 M N 4.669 124.086 119.600 -0.305 0.000 2.167 97 M HA 0.524 5.004 4.480 -0.000 0.000 0.333 97 M C -0.849 175.328 176.300 -0.205 0.000 1.030 97 M CA -0.364 54.692 55.300 -0.407 0.000 0.963 97 M CB 1.696 33.987 32.600 -0.516 0.000 1.589 97 M HN 0.697 nan 8.290 nan 0.000 0.431 98 N N 3.624 122.192 118.700 -0.219 0.000 2.469 98 N HA 0.416 5.155 4.740 -0.000 0.000 0.253 98 N C -1.383 174.042 175.510 -0.141 0.000 0.970 98 N CA -0.087 52.908 53.050 -0.091 0.000 0.940 98 N CB 0.931 39.381 38.487 -0.063 0.000 1.128 98 N HN 0.385 nan 8.380 nan 0.000 0.503 99 F N 0.843 120.769 119.950 -0.041 0.000 2.375 99 F HA 0.150 4.677 4.527 -0.000 0.000 0.333 99 F C 2.106 177.889 175.800 -0.029 0.000 1.104 99 F CA -0.793 57.176 58.000 -0.051 0.000 1.149 99 F CB 1.119 40.160 39.000 0.069 0.000 1.190 99 F HN 0.474 nan 8.300 nan 0.000 0.533 100 E N -0.065 120.199 120.200 0.107 0.000 2.265 100 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 100 E C 0.522 177.237 176.600 0.191 0.000 0.996 100 E CA 1.501 57.977 56.400 0.126 0.000 0.832 100 E CB -0.362 29.402 29.700 0.106 0.000 0.756 100 E HN 0.672 nan 8.360 nan 0.000 0.491 101 D N -0.460 120.125 120.400 0.308 0.000 2.342 101 D HA 0.128 4.768 4.640 -0.000 0.000 0.221 101 D C 1.234 177.612 176.300 0.129 0.000 1.101 101 D CA 0.352 54.492 54.000 0.234 0.000 0.837 101 D CB 0.576 41.550 40.800 0.289 0.000 0.938 101 D HN 0.345 nan 8.370 nan 0.000 0.508 102 G N -0.748 108.109 108.800 0.095 0.000 2.195 102 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.224 102 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.224 102 G C 0.708 175.520 174.900 -0.146 0.000 0.990 102 G CA -0.155 44.939 45.100 -0.009 0.000 0.639 102 G HN 0.752 nan 8.290 nan 0.000 0.514 103 G N -0.498 108.141 108.800 -0.268 0.000 2.414 103 G HA2 0.548 4.507 3.960 -0.000 0.000 0.236 103 G HA3 0.548 4.507 3.960 -0.000 0.000 0.236 103 G C -0.247 174.408 174.900 -0.408 0.000 1.293 103 G CA 0.731 45.241 45.100 -0.983 0.000 0.869 103 G HN 1.154 nan 8.290 nan 0.000 0.556 104 V N 1.974 121.604 119.914 -0.472 0.000 2.733 104 V HA 0.474 4.593 4.120 -0.000 0.000 0.306 104 V C -0.403 175.622 176.094 -0.115 0.000 1.084 104 V CA -0.664 61.561 62.300 -0.125 0.000 0.905 104 V CB 2.065 33.809 31.823 -0.131 0.000 1.010 104 V HN 0.617 nan 8.190 nan 0.000 0.424 105 V N 3.169 123.061 119.914 -0.037 0.000 2.656 105 V HA 0.734 4.853 4.120 -0.000 0.000 0.307 105 V C 0.089 176.018 176.094 -0.275 0.000 1.051 105 V CA -0.429 61.741 62.300 -0.216 0.000 0.893 105 V CB 2.515 34.168 31.823 -0.282 0.000 0.999 105 V HN 1.039 nan 8.190 nan 0.000 0.426 106 T N 1.501 115.859 114.554 -0.326 0.000 2.888 106 T HA 0.881 5.231 4.350 -0.000 0.000 0.284 106 T C -0.834 173.664 174.700 -0.338 0.000 1.017 106 T CA -0.709 61.225 62.100 -0.276 0.000 1.022 106 T CB 1.857 70.610 68.868 -0.191 0.000 1.013 106 T HN 0.404 nan 8.240 nan 0.000 0.465 107 V N 1.240 121.005 119.914 -0.249 0.000 2.841 107 V HA 0.800 4.920 4.120 -0.000 0.000 0.310 107 V C -0.114 175.804 176.094 -0.293 0.000 1.090 107 V CA -0.807 61.349 62.300 -0.239 0.000 0.930 107 V CB 2.092 33.843 31.823 -0.119 0.000 1.014 107 V HN 1.188 nan 8.190 nan 0.000 0.425 108 T N 3.148 117.484 114.554 -0.362 0.000 2.916 108 T HA 0.574 4.924 4.350 -0.000 0.000 0.298 108 T C -1.438 172.918 174.700 -0.573 0.000 1.031 108 T CA -0.354 61.495 62.100 -0.417 0.000 0.993 108 T CB 1.689 70.405 68.868 -0.253 0.000 1.045 108 T HN 0.743 nan 8.240 nan 0.000 0.454 109 Q N 3.119 122.462 119.800 -0.762 0.000 2.345 109 Q HA 0.325 4.664 4.340 -0.000 0.000 0.275 109 Q C -2.073 173.567 176.000 -0.599 0.000 1.063 109 Q CA -0.576 54.697 55.803 -0.882 0.000 0.819 109 Q CB 2.462 30.058 28.738 -1.903 0.000 1.356 109 Q HN 0.818 nan 8.270 nan 0.000 0.418 110 D N 1.360 121.531 120.400 -0.382 0.000 2.375 110 D HA 0.435 5.075 4.640 -0.000 0.000 0.247 110 D C -1.297 174.891 176.300 -0.187 0.000 1.061 110 D CA -0.151 53.693 54.000 -0.261 0.000 0.834 110 D CB 1.621 42.335 40.800 -0.144 0.000 1.247 110 D HN 0.351 nan 8.370 nan 0.000 0.489 111 S N 1.551 117.092 115.700 -0.265 0.000 2.498 111 S HA 0.528 4.998 4.470 -0.000 0.000 0.317 111 S C -0.230 174.426 174.600 0.093 0.000 1.090 111 S CA -0.652 57.512 58.200 -0.060 0.000 1.089 111 S CB 1.380 64.285 63.200 -0.491 0.000 0.997 111 S HN 0.573 nan 8.310 nan 0.000 0.470 112 S N 2.687 118.577 115.700 0.316 0.000 2.851 112 S HA 0.882 5.352 4.470 -0.000 0.000 0.317 112 S C -1.415 173.493 174.600 0.514 0.000 1.144 112 S CA -0.867 57.533 58.200 0.333 0.000 0.862 112 S CB 1.155 64.449 63.200 0.158 0.000 1.259 112 S HN 0.466 nan 8.310 nan 0.000 0.564 113 L N 0.879 122.317 121.223 0.358 0.000 2.470 113 L HA 0.687 5.027 4.340 -0.000 0.000 0.268 113 L C -1.169 175.761 176.870 0.100 0.000 0.964 113 L CA -0.031 54.946 54.840 0.228 0.000 0.839 113 L CB 1.746 43.965 42.059 0.267 0.000 1.276 113 L HN 1.024 nan 8.230 nan 0.000 0.403 114 Q N 3.253 123.071 119.800 0.030 0.000 2.320 114 Q HA 0.365 4.705 4.340 -0.000 0.000 0.272 114 Q C -1.059 174.932 176.000 -0.016 0.000 1.023 114 Q CA -0.447 55.367 55.803 0.019 0.000 0.855 114 Q CB 1.770 30.530 28.738 0.038 0.000 1.367 114 Q HN 0.773 nan 8.270 nan 0.000 0.406 115 D N 2.609 123.001 120.400 -0.014 0.000 2.811 115 D HA -0.225 4.414 4.640 -0.000 0.000 0.231 115 D C 0.630 176.899 176.300 -0.051 0.000 1.157 115 D CA 1.809 55.795 54.000 -0.022 0.000 0.716 115 D CB -1.364 39.429 40.800 -0.012 0.000 1.077 115 D HN 1.136 nan 8.370 nan 0.000 0.428 116 G N -1.445 107.306 108.800 -0.083 0.000 2.155 116 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.257 116 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.257 116 G C 0.396 175.148 174.900 -0.246 0.000 0.983 116 G CA 0.515 45.526 45.100 -0.148 0.000 0.676 116 G HN 0.606 nan 8.290 nan 0.000 0.528 117 C N 0.100 119.272 119.300 -0.215 0.000 2.417 117 C HA 0.730 5.189 4.460 -0.000 0.000 0.324 117 C C 0.482 175.338 174.990 -0.224 0.000 1.240 117 C CA -1.263 57.618 59.018 -0.229 0.000 1.632 117 C CB 0.435 28.123 27.740 -0.086 0.000 2.241 117 C HN 0.302 nan 8.230 nan 0.000 0.499 118 F N 3.698 123.597 119.950 -0.084 0.000 2.459 118 F HA 0.426 4.953 4.527 -0.000 0.000 0.346 118 F C 0.664 176.375 175.800 -0.148 0.000 1.128 118 F CA -0.124 57.807 58.000 -0.116 0.000 1.268 118 F CB 0.331 39.196 39.000 -0.225 0.000 1.161 118 F HN 0.181 nan 8.300 nan 0.000 0.583 119 I N 4.091 124.768 120.570 0.178 0.000 2.410 119 I HA 0.204 4.374 4.170 -0.000 0.000 0.286 119 I C -1.057 175.228 176.117 0.280 0.000 1.009 119 I CA -0.952 60.431 61.300 0.137 0.000 1.111 119 I CB 1.012 39.096 38.000 0.139 0.000 1.262 119 I HN 0.352 nan 8.210 nan 0.000 0.443 120 Y N 4.912 125.323 120.300 0.184 0.000 2.335 120 Y HA 0.491 5.040 4.550 -0.000 0.000 0.338 120 Y C 0.231 176.179 175.900 0.081 0.000 0.977 120 Y CA -1.533 56.629 58.100 0.104 0.000 1.114 120 Y CB 1.549 40.087 38.460 0.132 0.000 1.182 120 Y HN 0.342 nan 8.280 nan 0.000 0.463 121 K N 3.018 123.505 120.400 0.145 0.000 2.413 121 K HA 0.710 5.030 4.320 -0.000 0.000 0.257 121 K C -1.446 175.117 176.600 -0.061 0.000 0.946 121 K CA -0.723 55.598 56.287 0.055 0.000 0.823 121 K CB 2.300 34.809 32.500 0.017 0.000 1.109 121 K HN 0.325 nan 8.250 nan 0.000 0.427 122 V N 2.713 122.605 119.914 -0.036 0.000 2.604 122 V HA 0.430 4.550 4.120 -0.000 0.000 0.305 122 V C -0.532 175.506 176.094 -0.093 0.000 1.043 122 V CA -1.012 61.207 62.300 -0.136 0.000 0.888 122 V CB 1.780 33.550 31.823 -0.089 0.000 0.995 122 V HN 0.652 nan 8.190 nan 0.000 0.429 123 K N 3.517 123.836 120.400 -0.136 0.000 2.324 123 K HA 0.686 5.006 4.320 -0.000 0.000 0.253 123 K C -1.673 174.914 176.600 -0.020 0.000 0.932 123 K CA -0.560 55.681 56.287 -0.078 0.000 0.799 123 K CB 2.672 35.111 32.500 -0.102 0.000 1.154 123 K HN 0.591 nan 8.250 nan 0.000 0.425 124 F N 3.909 123.758 119.950 -0.168 0.000 2.573 124 F HA 0.501 5.028 4.527 -0.000 0.000 0.316 124 F C -1.488 174.250 175.800 -0.103 0.000 1.148 124 F CA -0.711 57.215 58.000 -0.123 0.000 0.940 124 F CB 0.975 39.923 39.000 -0.087 0.000 1.214 124 F HN 0.356 nan 8.300 nan 0.000 0.448 125 I N 5.374 125.787 120.570 -0.262 0.000 2.447 125 I HA 0.549 4.719 4.170 -0.000 0.000 0.287 125 I C -0.086 175.874 176.117 -0.262 0.000 1.023 125 I CA -0.783 60.435 61.300 -0.137 0.000 1.083 125 I CB 1.944 39.881 38.000 -0.105 0.000 1.245 125 I HN 0.781 nan 8.210 nan 0.000 0.434 126 G N 5.772 114.549 108.800 -0.037 0.000 2.470 126 G HA2 0.693 4.652 3.960 -0.000 0.000 0.320 126 G HA3 0.693 4.652 3.960 -0.000 0.000 0.320 126 G C -0.895 174.094 174.900 0.150 0.000 1.245 126 G CA -0.512 44.642 45.100 0.090 0.000 0.935 126 G HN 0.502 nan 8.290 nan 0.000 0.476 127 V N 0.331 120.239 119.914 -0.011 0.000 3.130 127 V HA 0.799 4.919 4.120 -0.000 0.000 0.310 127 V C 0.337 176.263 176.094 -0.281 0.000 1.158 127 V CA -1.000 61.265 62.300 -0.058 0.000 1.029 127 V CB 1.822 33.605 31.823 -0.066 0.000 1.057 127 V HN 0.884 nan 8.190 nan 0.000 0.436 128 N N -0.097 118.510 118.700 -0.154 0.000 2.818 128 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 128 N C -0.872 174.475 175.510 -0.271 0.000 1.108 128 N CA 0.909 53.847 53.050 -0.187 0.000 0.745 128 N CB -1.632 36.736 38.487 -0.197 0.000 1.104 128 N HN 0.757 nan 8.380 nan 0.000 0.557 129 F N 1.008 120.921 119.950 -0.061 0.000 2.467 129 F HA 0.341 4.868 4.527 -0.000 0.000 0.362 129 F C -1.277 174.497 175.800 -0.044 0.000 1.090 129 F CA -1.645 56.310 58.000 -0.076 0.000 1.202 129 F CB 0.385 39.303 39.000 -0.136 0.000 1.113 129 F HN -0.046 nan 8.300 nan 0.000 0.541 130 P HA -0.010 nan 4.420 nan 0.000 0.265 130 P C 0.605 177.942 177.300 0.063 0.000 1.193 130 P CA 0.158 63.300 63.100 0.070 0.000 0.765 130 P CB 0.761 32.492 31.700 0.051 0.000 0.823 131 S N 1.388 117.114 115.700 0.042 0.000 2.419 131 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 131 S C 1.110 175.712 174.600 0.003 0.000 1.016 131 S CA 1.424 59.641 58.200 0.027 0.000 0.974 131 S CB -0.716 62.499 63.200 0.025 0.000 0.786 131 S HN 0.566 nan 8.310 nan 0.000 0.492 132 D N 0.993 121.392 120.400 -0.002 0.000 2.363 132 D HA 0.271 4.911 4.640 -0.000 0.000 0.214 132 D C 0.849 177.125 176.300 -0.041 0.000 1.093 132 D CA 0.019 54.007 54.000 -0.020 0.000 0.837 132 D CB -0.537 40.256 40.800 -0.012 0.000 0.948 132 D HN 0.427 nan 8.370 nan 0.000 0.507 133 G N 1.303 110.076 108.800 -0.044 0.000 2.580 133 G HA2 0.328 4.288 3.960 -0.000 0.000 0.278 133 G HA3 0.328 4.288 3.960 -0.000 0.000 0.278 133 G C -1.472 173.319 174.900 -0.181 0.000 1.212 133 G CA -1.111 43.929 45.100 -0.098 0.000 0.939 133 G HN -0.109 nan 8.290 nan 0.000 0.513 134 P HA -0.060 nan 4.420 nan 0.000 0.223 134 P C 1.858 178.983 177.300 -0.292 0.000 1.151 134 P CA 0.404 63.291 63.100 -0.355 0.000 0.787 134 P CB 0.154 31.508 31.700 -0.576 0.000 0.788 135 V N -0.024 119.709 119.914 -0.302 0.000 2.255 135 V HA -0.170 3.949 4.120 -0.000 0.000 0.243 135 V C 2.529 178.505 176.094 -0.196 0.000 1.038 135 V CA 1.676 63.811 62.300 -0.275 0.000 1.008 135 V CB -1.088 30.426 31.823 -0.515 0.000 0.645 135 V HN 0.020 nan 8.190 nan 0.000 0.449 136 M N -0.449 119.057 119.600 -0.157 0.000 2.476 136 M HA -0.034 4.446 4.480 -0.000 0.000 0.262 136 M C 1.745 177.997 176.300 -0.080 0.000 1.079 136 M CA 1.220 56.472 55.300 -0.081 0.000 1.104 136 M CB -0.890 31.688 32.600 -0.035 0.000 1.409 136 M HN 0.349 nan 8.290 nan 0.000 0.467 137 Q N 0.357 120.095 119.800 -0.104 0.000 2.282 137 Q HA 0.147 4.487 4.340 -0.000 0.000 0.206 137 Q C -0.125 175.806 176.000 -0.115 0.000 0.878 137 Q CA 0.005 55.750 55.803 -0.096 0.000 0.944 137 Q CB 0.431 29.116 28.738 -0.087 0.000 1.100 137 Q HN 0.451 nan 8.270 nan 0.000 0.509 138 K N 0.961 121.278 120.400 -0.139 0.000 3.244 138 K HA -0.151 4.169 4.320 -0.000 0.000 0.270 138 K C 0.233 176.745 176.600 -0.147 0.000 1.016 138 K CA 0.251 56.441 56.287 -0.162 0.000 0.754 138 K CB -0.505 31.888 32.500 -0.178 0.000 1.326 138 K HN -0.031 nan 8.250 nan 0.000 0.465 139 K N -0.100 120.212 120.400 -0.146 0.000 2.372 139 K HA 0.030 4.349 4.320 -0.000 0.000 0.200 139 K C 0.804 177.333 176.600 -0.119 0.000 1.022 139 K CA 0.568 56.780 56.287 -0.125 0.000 1.125 139 K CB 0.698 33.120 32.500 -0.129 0.000 0.855 139 K HN 0.574 nan 8.250 nan 0.000 0.524 140 T N -1.497 112.979 114.554 -0.130 0.000 2.918 140 T HA 0.542 4.892 4.350 -0.000 0.000 0.283 140 T C 0.624 175.262 174.700 -0.103 0.000 1.001 140 T CA -0.668 61.364 62.100 -0.113 0.000 1.041 140 T CB 1.130 69.923 68.868 -0.126 0.000 1.028 140 T HN -0.006 nan 8.240 nan 0.000 0.511 141 M N 1.599 121.151 119.600 -0.079 0.000 3.404 141 M HA 0.467 4.947 4.480 -0.000 0.000 0.398 141 M C 0.515 176.810 176.300 -0.009 0.000 1.599 141 M CA -0.577 54.702 55.300 -0.035 0.000 0.696 141 M CB 0.613 33.202 32.600 -0.017 0.000 1.427 141 M HN 1.256 nan 8.290 nan 0.000 0.502 142 G N 0.272 109.040 108.800 -0.053 0.000 2.662 142 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.686 142 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.686 142 G C -1.520 173.357 174.900 -0.040 0.000 1.271 142 G CA -1.173 43.931 45.100 0.006 0.000 0.816 142 G HN 0.504 nan 8.290 nan 0.000 0.608 143 W N 0.786 122.178 121.300 0.153 0.000 2.313 143 W HA 0.574 5.234 4.660 -0.000 0.000 0.328 143 W C 0.905 177.487 176.519 0.105 0.000 1.197 143 W CA -0.556 56.864 57.345 0.125 0.000 1.235 143 W CB 0.745 30.258 29.460 0.088 0.000 1.158 143 W HN 0.490 nan 8.180 nan 0.000 0.578 144 E N 3.410 123.825 120.200 0.359 0.000 2.404 144 E HA 0.071 4.420 4.350 -0.000 0.000 0.261 144 E C -1.839 174.862 176.600 0.169 0.000 1.074 144 E CA -1.382 55.153 56.400 0.226 0.000 0.917 144 E CB -0.251 29.546 29.700 0.161 0.000 0.965 144 E HN 0.063 nan 8.360 nan 0.000 0.433 145 P HA -0.024 nan 4.420 nan 0.000 0.269 145 P C -0.432 176.859 177.300 -0.015 0.000 1.215 145 P CA 0.044 63.168 63.100 0.040 0.000 0.780 145 P CB 0.692 32.413 31.700 0.035 0.000 0.898 146 S N 0.122 115.776 115.700 -0.076 0.000 2.697 146 S HA 0.744 5.213 4.470 -0.000 0.000 0.289 146 S C -0.902 173.623 174.600 -0.125 0.000 1.149 146 S CA -0.589 57.536 58.200 -0.124 0.000 0.850 146 S CB 1.435 64.494 63.200 -0.234 0.000 1.151 146 S HN 0.360 nan 8.310 nan 0.000 0.491 147 T N 1.193 115.676 114.554 -0.120 0.000 3.031 147 T HA 0.431 4.781 4.350 -0.000 0.000 0.305 147 T C -1.202 173.458 174.700 -0.066 0.000 0.985 147 T CA -0.482 61.567 62.100 -0.086 0.000 1.008 147 T CB 1.345 70.168 68.868 -0.075 0.000 1.005 147 T HN 0.740 nan 8.240 nan 0.000 0.444 148 E N 2.484 122.618 120.200 -0.110 0.000 2.266 148 E HA 0.374 4.724 4.350 -0.000 0.000 0.277 148 E C -0.228 176.259 176.600 -0.188 0.000 1.018 148 E CA -0.919 55.381 56.400 -0.165 0.000 0.840 148 E CB 0.790 30.349 29.700 -0.234 0.000 1.082 148 E HN 0.262 nan 8.360 nan 0.000 0.395 149 R N 5.038 125.385 120.500 -0.254 0.000 2.229 149 R HA 0.301 4.640 4.340 -0.000 0.000 0.332 149 R C -1.537 174.453 176.300 -0.516 0.000 0.989 149 R CA -0.540 55.221 56.100 -0.566 0.000 0.842 149 R CB -0.067 30.038 30.300 -0.324 0.000 1.119 149 R HN 0.465 nan 8.270 nan 0.000 0.456 150 L N 5.883 126.662 121.223 -0.741 0.000 2.330 150 L HA 0.615 4.955 4.340 -0.000 0.000 0.271 150 L C -0.771 175.870 176.870 -0.382 0.000 1.013 150 L CA -0.876 53.630 54.840 -0.557 0.000 0.816 150 L CB 1.469 43.117 42.059 -0.685 0.000 1.287 150 L HN 0.596 nan 8.230 nan 0.000 0.435 151 Y N 0.029 120.175 120.300 -0.258 0.000 2.624 151 Y HA 0.767 5.317 4.550 -0.001 0.000 0.334 151 Y C -3.133 172.734 175.900 -0.056 0.000 1.155 151 Y CA -2.770 55.269 58.100 -0.101 0.000 1.046 151 Y CB 0.911 39.356 38.460 -0.026 0.000 1.316 151 Y HN 0.319 nan 8.280 nan 0.000 0.457 152 P HA 0.441 nan 4.420 nan 0.000 0.284 152 P C -1.267 176.072 177.300 0.065 0.000 1.253 152 P CA -0.315 62.750 63.100 -0.058 0.000 0.800 152 P CB 2.133 33.823 31.700 -0.016 0.000 0.961 153 R N 2.073 122.564 120.500 -0.015 0.000 2.536 153 R HA 0.215 4.555 4.340 -0.000 0.000 0.269 153 R C -0.933 175.373 176.300 0.010 0.000 1.113 153 R CA -0.334 55.806 56.100 0.066 0.000 0.948 153 R CB 0.747 31.157 30.300 0.183 0.000 1.237 153 R HN 0.320 nan 8.270 nan 0.000 0.441 154 D N 3.101 123.516 120.400 0.025 0.000 2.737 154 D HA -0.188 4.452 4.640 -0.000 0.000 0.233 154 D C 0.731 177.035 176.300 0.007 0.000 1.155 154 D CA 2.246 56.255 54.000 0.015 0.000 0.667 154 D CB -0.972 39.836 40.800 0.014 0.000 1.060 154 D HN 1.071 nan 8.370 nan 0.000 0.427 155 G N -2.367 106.435 108.800 0.002 0.000 2.162 155 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.260 155 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.260 155 G C 0.483 175.387 174.900 0.007 0.000 0.976 155 G CA 1.185 46.293 45.100 0.013 0.000 0.655 155 G HN 1.283 nan 8.290 nan 0.000 0.533 156 V N -2.994 116.887 119.914 -0.055 0.000 3.164 156 V HA 0.941 5.061 4.120 -0.000 0.000 0.313 156 V C 0.004 175.906 176.094 -0.320 0.000 1.188 156 V CA -1.368 60.858 62.300 -0.124 0.000 1.058 156 V CB 2.011 33.827 31.823 -0.012 0.000 1.110 156 V HN 0.830 nan 8.190 nan 0.000 0.453 157 L N 1.545 122.508 121.223 -0.433 0.000 2.307 157 L HA 0.709 5.048 4.340 -0.000 0.000 0.284 157 L C -0.239 176.496 176.870 -0.224 0.000 1.023 157 L CA -0.041 54.553 54.840 -0.410 0.000 0.810 157 L CB 1.114 42.855 42.059 -0.530 0.000 1.231 157 L HN 0.873 nan 8.230 nan 0.000 0.423 158 K N 3.266 123.387 120.400 -0.466 0.000 2.385 158 K HA 0.902 5.222 4.320 -0.000 0.000 0.248 158 K C -0.834 175.429 176.600 -0.563 0.000 0.955 158 K CA -0.995 54.967 56.287 -0.541 0.000 0.816 158 K CB 2.245 34.332 32.500 -0.687 0.000 1.250 158 K HN 0.784 nan 8.250 nan 0.000 0.434 159 G N 1.236 109.859 108.800 -0.296 0.000 2.718 159 G HA2 0.527 4.486 3.960 -0.000 0.000 0.295 159 G HA3 0.527 4.486 3.960 -0.000 0.000 0.295 159 G C -1.620 173.213 174.900 -0.111 0.000 1.421 159 G CA -0.476 44.511 45.100 -0.188 0.000 0.902 159 G HN 0.422 nan 8.290 nan 0.000 0.501 160 E N -0.551 119.591 120.200 -0.098 0.000 2.343 160 E HA 0.743 5.093 4.350 -0.000 0.000 0.270 160 E C -0.661 175.833 176.600 -0.177 0.000 0.895 160 E CA -0.582 55.749 56.400 -0.114 0.000 0.767 160 E CB 2.844 32.483 29.700 -0.102 0.000 1.248 160 E HN 0.525 nan 8.360 nan 0.000 0.440 161 I N 0.545 120.981 120.570 -0.223 0.000 2.656 161 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 161 I C -0.950 174.964 176.117 -0.337 0.000 1.144 161 I CA -0.885 60.250 61.300 -0.276 0.000 1.038 161 I CB 1.983 39.760 38.000 -0.371 0.000 1.244 161 I HN 0.457 nan 8.210 nan 0.000 0.420 162 H N 4.842 123.845 119.070 -0.112 0.000 2.741 162 H HA 0.384 4.939 4.556 -0.000 0.000 0.282 162 H C -0.650 174.598 175.328 -0.132 0.000 1.122 162 H CA -0.293 55.699 56.048 -0.093 0.000 1.293 162 H CB 0.817 30.543 29.762 -0.060 0.000 1.415 162 H HN 0.348 nan 8.280 nan 0.000 0.472 163 K N 1.716 122.084 120.400 -0.054 0.000 2.211 163 K HA 0.859 5.179 4.320 -0.000 0.000 0.237 163 K C -0.822 175.872 176.600 0.157 0.000 1.002 163 K CA -1.140 55.114 56.287 -0.056 0.000 0.885 163 K CB 1.907 34.155 32.500 -0.420 0.000 1.136 163 K HN 0.543 nan 8.250 nan 0.000 0.448 164 A N 1.568 124.583 122.820 0.325 0.000 2.513 164 A HA 0.435 4.755 4.320 -0.000 0.000 0.296 164 A C -1.475 176.316 177.584 0.344 0.000 1.052 164 A CA -0.719 51.484 52.037 0.278 0.000 0.714 164 A CB 0.704 19.771 19.000 0.113 0.000 1.279 164 A HN 0.559 nan 8.150 nan 0.000 0.397 165 L N 2.432 123.742 121.223 0.145 0.000 2.292 165 L HA 0.382 4.721 4.340 -0.000 0.000 0.284 165 L C 0.357 177.297 176.870 0.117 0.000 1.065 165 L CA -0.507 54.298 54.840 -0.058 0.000 0.806 165 L CB 1.520 43.453 42.059 -0.210 0.000 1.175 165 L HN 0.698 nan 8.230 nan 0.000 0.431 166 K N 3.840 124.271 120.400 0.052 0.000 2.326 166 K HA 0.381 4.701 4.320 -0.000 0.000 0.275 166 K C -0.759 175.804 176.600 -0.062 0.000 1.018 166 K CA -0.240 56.020 56.287 -0.045 0.000 0.962 166 K CB 0.780 33.260 32.500 -0.033 0.000 0.953 166 K HN 0.416 nan 8.250 nan 0.000 0.475 167 L N 3.252 124.416 121.223 -0.099 0.000 2.325 167 L HA 0.194 4.534 4.340 -0.000 0.000 0.279 167 L C 1.422 178.249 176.870 -0.072 0.000 1.054 167 L CA -0.435 54.362 54.840 -0.071 0.000 0.804 167 L CB 1.273 43.300 42.059 -0.054 0.000 1.200 167 L HN 0.616 nan 8.230 nan 0.000 0.436 168 K N 0.684 121.047 120.400 -0.062 0.000 2.074 168 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 168 K C 0.414 176.988 176.600 -0.042 0.000 1.048 168 K CA 1.610 57.868 56.287 -0.048 0.000 0.926 168 K CB 0.058 32.530 32.500 -0.048 0.000 0.713 168 K HN 0.584 nan 8.250 nan 0.000 0.444 169 D N -0.527 119.847 120.400 -0.044 0.000 2.325 169 D HA 0.146 4.786 4.640 -0.000 0.000 0.225 169 D C 0.215 176.493 176.300 -0.036 0.000 1.096 169 D CA 0.458 54.437 54.000 -0.035 0.000 0.844 169 D CB 0.606 41.388 40.800 -0.030 0.000 0.925 169 D HN 0.364 nan 8.370 nan 0.000 0.513 170 G N -0.911 107.857 108.800 -0.054 0.000 2.629 170 G HA2 0.419 4.379 3.960 -0.000 0.000 0.686 170 G HA3 0.419 4.379 3.960 -0.000 0.000 0.686 170 G C 0.314 175.162 174.900 -0.088 0.000 1.232 170 G CA -0.558 44.501 45.100 -0.070 0.000 0.803 170 G HN 0.759 nan 8.290 nan 0.000 0.638 171 G N 0.021 108.737 108.800 -0.141 0.000 2.681 171 G HA2 0.317 4.277 3.960 -0.000 0.000 0.220 171 G HA3 0.317 4.277 3.960 -0.000 0.000 0.220 171 G C -0.405 174.311 174.900 -0.306 0.000 1.353 171 G CA 0.770 45.792 45.100 -0.131 0.000 0.872 171 G HN 2.116 nan 8.290 nan 0.000 0.557 172 H N -1.857 117.264 119.070 0.086 0.000 2.768 172 H HA 0.596 5.152 4.556 -0.000 0.000 0.371 172 H C -1.134 174.310 175.328 0.194 0.000 1.151 172 H CA -0.416 55.702 56.048 0.116 0.000 1.165 172 H CB 1.951 31.769 29.762 0.093 0.000 1.722 172 H HN 0.727 nan 8.280 nan 0.000 0.543 173 Y N 3.069 123.478 120.300 0.183 0.000 2.328 173 Y HA 0.405 4.954 4.550 -0.000 0.000 0.333 173 Y C -1.526 174.497 175.900 0.205 0.000 0.958 173 Y CA -1.052 57.148 58.100 0.166 0.000 1.167 173 Y CB 0.444 38.981 38.460 0.128 0.000 1.151 173 Y HN 0.476 nan 8.280 nan 0.000 0.470 174 L N 6.871 128.063 121.223 -0.052 0.000 2.334 174 L HA 0.703 5.042 4.340 -0.000 0.000 0.277 174 L C -0.832 175.911 176.870 -0.213 0.000 1.075 174 L CA -1.095 53.707 54.840 -0.063 0.000 0.804 174 L CB 1.222 43.290 42.059 0.015 0.000 1.174 174 L HN 0.380 nan 8.230 nan 0.000 0.438 175 V N 1.643 121.497 119.914 -0.100 0.000 2.668 175 V HA 0.281 4.401 4.120 -0.000 0.000 0.304 175 V C -0.450 175.632 176.094 -0.020 0.000 1.071 175 V CA -0.731 61.438 62.300 -0.217 0.000 0.894 175 V CB 1.931 33.602 31.823 -0.254 0.000 1.008 175 V HN 0.761 nan 8.190 nan 0.000 0.425 176 E N 3.272 123.444 120.200 -0.047 0.000 2.197 176 E HA 0.537 4.887 4.350 -0.000 0.000 0.281 176 E C -1.712 174.938 176.600 0.082 0.000 0.995 176 E CA -0.523 55.877 56.400 -0.000 0.000 0.808 176 E CB 0.996 30.674 29.700 -0.037 0.000 1.093 176 E HN 0.467 nan 8.360 nan 0.000 0.394 177 F N 3.096 122.892 119.950 -0.256 0.000 2.443 177 F HA 0.410 4.937 4.527 -0.001 0.000 0.335 177 F C 0.139 175.811 175.800 -0.213 0.000 1.104 177 F CA -0.827 57.031 58.000 -0.236 0.000 1.013 177 F CB 1.557 40.402 39.000 -0.258 0.000 1.136 177 F HN 0.248 nan 8.300 nan 0.000 0.470 178 K N 2.444 122.815 120.400 -0.048 0.000 2.463 178 K HA 0.634 4.954 4.320 -0.000 0.000 0.255 178 K C -1.007 175.514 176.600 -0.132 0.000 0.942 178 K CA -0.595 55.642 56.287 -0.084 0.000 0.814 178 K CB 2.153 34.603 32.500 -0.084 0.000 1.122 178 K HN 0.520 nan 8.250 nan 0.000 0.425 179 S N 2.177 117.761 115.700 -0.193 0.000 2.600 179 S HA 0.646 5.116 4.470 -0.000 0.000 0.300 179 S C -0.702 173.589 174.600 -0.515 0.000 1.087 179 S CA -0.796 57.188 58.200 -0.361 0.000 0.965 179 S CB 1.118 64.015 63.200 -0.504 0.000 1.089 179 S HN 0.387 nan 8.310 nan 0.000 0.496 180 I N 1.853 122.084 120.570 -0.565 0.000 2.534 180 I HA 0.396 4.566 4.170 -0.000 0.000 0.288 180 I C -1.668 174.194 176.117 -0.425 0.000 1.077 180 I CA -0.418 60.623 61.300 -0.433 0.000 1.051 180 I CB 1.251 39.142 38.000 -0.182 0.000 1.234 180 I HN 0.511 nan 8.210 nan 0.000 0.425 181 Y N 6.092 126.432 120.300 0.066 0.000 2.328 181 Y HA 0.735 5.285 4.550 -0.001 0.000 0.336 181 Y C -0.434 175.634 175.900 0.280 0.000 0.960 181 Y CA -0.999 57.234 58.100 0.223 0.000 1.134 181 Y CB 1.658 40.172 38.460 0.090 0.000 1.166 181 Y HN 0.393 nan 8.280 nan 0.000 0.464 182 M N 3.197 123.082 119.600 0.475 0.000 2.022 182 M HA 0.589 5.069 4.480 -0.000 0.000 0.298 182 M C -0.146 176.330 176.300 0.293 0.000 0.909 182 M CA -0.468 55.038 55.300 0.343 0.000 0.914 182 M CB 1.487 34.192 32.600 0.176 0.000 1.486 182 M HN 0.672 nan 8.290 nan 0.000 0.415 183 A N 2.630 125.567 122.820 0.195 0.000 2.531 183 A HA 0.196 4.515 4.320 -0.000 0.000 0.236 183 A C 0.981 178.561 177.584 -0.008 0.000 1.062 183 A CA 0.018 52.010 52.037 -0.075 0.000 0.760 183 A CB 0.361 19.100 19.000 -0.436 0.000 0.995 183 A HN 0.946 nan 8.150 nan 0.000 0.501 184 K N 0.303 120.674 120.400 -0.049 0.000 2.148 184 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 184 K C 0.731 177.309 176.600 -0.036 0.000 1.050 184 K CA 1.453 57.716 56.287 -0.040 0.000 0.942 184 K CB 0.026 32.487 32.500 -0.065 0.000 0.724 184 K HN 0.630 nan 8.250 nan 0.000 0.446 185 K N 1.141 121.507 120.400 -0.056 0.000 2.397 185 K HA 0.257 4.577 4.320 -0.000 0.000 0.253 185 K C -2.855 173.719 176.600 -0.044 0.000 0.932 185 K CA -2.424 53.841 56.287 -0.036 0.000 0.795 185 K CB 1.781 34.260 32.500 -0.035 0.000 1.159 185 K HN -0.325 nan 8.250 nan 0.000 0.424 186 P HA -0.087 nan 4.420 nan 0.000 0.260 186 P C -0.764 176.541 177.300 0.009 0.000 1.185 186 P CA -0.263 62.859 63.100 0.037 0.000 0.763 186 P CB 0.504 32.239 31.700 0.058 0.000 0.776 187 V N 0.998 120.911 119.914 -0.002 0.000 3.204 187 V HA 0.463 4.583 4.120 -0.000 0.000 0.316 187 V C -0.042 176.122 176.094 0.116 0.000 1.160 187 V CA -1.225 61.062 62.300 -0.022 0.000 1.044 187 V CB 1.116 32.837 31.823 -0.170 0.000 1.136 187 V HN 0.296 nan 8.190 nan 0.000 0.455 188 Q N 0.800 120.644 119.800 0.074 0.000 2.330 188 Q HA 0.427 4.766 4.340 -0.000 0.000 0.279 188 Q C -0.909 175.189 176.000 0.165 0.000 1.024 188 Q CA 0.250 56.108 55.803 0.092 0.000 0.900 188 Q CB 0.813 29.572 28.738 0.034 0.000 1.221 188 Q HN 0.562 nan 8.270 nan 0.000 0.396 189 L N 4.597 125.868 121.223 0.081 0.000 2.331 189 L HA 0.545 4.885 4.340 -0.000 0.000 0.275 189 L C -1.902 174.939 176.870 -0.048 0.000 1.022 189 L CA -2.071 52.759 54.840 -0.017 0.000 0.812 189 L CB 1.216 43.227 42.059 -0.080 0.000 1.257 189 L HN 0.561 nan 8.230 nan 0.000 0.435 190 P HA 0.247 nan 4.420 nan 0.000 0.282 190 P C -0.338 176.950 177.300 -0.019 0.000 1.287 190 P CA -0.324 62.700 63.100 -0.127 0.000 0.792 190 P CB 0.928 32.417 31.700 -0.351 0.000 1.163 191 G N -1.348 107.476 108.800 0.039 0.000 2.695 191 G HA2 0.208 4.167 3.960 -0.000 0.000 0.213 191 G HA3 0.208 4.167 3.960 -0.000 0.000 0.213 191 G C -1.064 173.995 174.900 0.266 0.000 1.406 191 G CA -0.577 44.612 45.100 0.147 0.000 1.049 191 G HN 0.460 nan 8.290 nan 0.000 0.573 192 Y N 1.298 121.694 120.300 0.161 0.000 2.569 192 Y HA 0.400 4.950 4.550 -0.000 0.000 0.332 192 Y C -0.008 176.028 175.900 0.227 0.000 1.120 192 Y CA 0.357 58.550 58.100 0.155 0.000 1.416 192 Y CB -0.171 38.344 38.460 0.092 0.000 1.210 192 Y HN 0.526 nan 8.280 nan 0.000 0.528 193 Y N 2.967 123.098 120.300 -0.281 0.000 2.853 193 Y HA 0.649 5.199 4.550 -0.000 0.000 0.326 193 Y C -2.430 173.153 175.900 -0.527 0.000 1.384 193 Y CA -2.392 55.593 58.100 -0.192 0.000 1.077 193 Y CB 0.784 39.204 38.460 -0.066 0.000 1.395 193 Y HN 0.353 nan 8.280 nan 0.000 0.451 194 Y N 0.020 120.156 120.300 -0.274 0.000 2.499 194 Y HA 0.717 5.266 4.550 -0.000 0.000 0.347 194 Y C -0.978 174.676 175.900 -0.409 0.000 0.987 194 Y CA -1.319 56.556 58.100 -0.375 0.000 1.044 194 Y CB 2.582 40.941 38.460 -0.168 0.000 1.245 194 Y HN 0.542 nan 8.280 nan 0.000 0.461 195 V N 3.111 122.875 119.914 -0.250 0.000 2.444 195 V HA 0.288 4.408 4.120 -0.000 0.000 0.294 195 V C -0.957 175.050 176.094 -0.145 0.000 1.022 195 V CA -1.003 61.163 62.300 -0.222 0.000 0.850 195 V CB 1.506 33.149 31.823 -0.301 0.000 0.992 195 V HN 0.681 nan 8.190 nan 0.000 0.426 196 D N 3.025 123.357 120.400 -0.113 0.000 2.264 196 D HA 0.579 5.218 4.640 -0.000 0.000 0.250 196 D C -0.200 176.038 176.300 -0.103 0.000 1.113 196 D CA 0.165 54.106 54.000 -0.099 0.000 0.871 196 D CB 1.905 42.660 40.800 -0.076 0.000 1.167 196 D HN 0.506 nan 8.370 nan 0.000 0.447 197 S N 1.367 117.002 115.700 -0.107 0.000 2.570 197 S HA 0.561 5.031 4.470 -0.000 0.000 0.286 197 S C -0.507 174.057 174.600 -0.060 0.000 1.099 197 S CA -0.913 57.226 58.200 -0.102 0.000 0.913 197 S CB 2.653 65.758 63.200 -0.158 0.000 1.085 197 S HN 0.361 nan 8.310 nan 0.000 0.480 198 K N 1.923 122.311 120.400 -0.019 0.000 2.615 198 K HA 0.494 4.814 4.320 -0.000 0.000 0.249 198 K C -2.096 174.555 176.600 0.086 0.000 0.977 198 K CA -0.616 55.700 56.287 0.048 0.000 0.833 198 K CB 1.033 33.587 32.500 0.090 0.000 1.208 198 K HN 0.445 nan 8.250 nan 0.000 0.443 199 L N 4.068 125.358 121.223 0.112 0.000 2.296 199 L HA 0.548 4.888 4.340 -0.000 0.000 0.286 199 L C -1.432 175.605 176.870 0.279 0.000 1.023 199 L CA 0.090 55.033 54.840 0.171 0.000 0.812 199 L CB 1.377 43.514 42.059 0.130 0.000 1.223 199 L HN 0.605 nan 8.230 nan 0.000 0.421 200 D N 5.659 126.243 120.400 0.306 0.000 2.498 200 D HA 0.373 5.013 4.640 -0.000 0.000 0.247 200 D C -0.410 176.075 176.300 0.308 0.000 1.070 200 D CA -0.250 53.929 54.000 0.298 0.000 0.842 200 D CB 2.485 43.446 40.800 0.268 0.000 1.361 200 D HN 0.269 nan 8.370 nan 0.000 0.484 201 I N 2.069 122.816 120.570 0.295 0.000 2.396 201 I HA 0.051 4.220 4.170 -0.000 0.000 0.289 201 I C 1.819 178.053 176.117 0.195 0.000 1.056 201 I CA 0.066 61.527 61.300 0.269 0.000 1.365 201 I CB 0.483 38.661 38.000 0.297 0.000 1.407 201 I HN 0.424 nan 8.210 nan 0.000 0.509 202 T N 0.991 115.635 114.554 0.148 0.000 3.015 202 T HA 0.179 4.528 4.350 -0.000 0.000 0.250 202 T C 0.605 175.318 174.700 0.022 0.000 1.057 202 T CA 0.239 62.390 62.100 0.085 0.000 1.066 202 T CB 0.248 69.162 68.868 0.076 0.000 0.959 202 T HN 0.618 nan 8.240 nan 0.000 0.488 203 S N 0.604 116.302 115.700 -0.002 0.000 2.587 203 S HA 0.651 5.121 4.470 -0.000 0.000 0.269 203 S C -1.481 173.023 174.600 -0.160 0.000 1.154 203 S CA -1.030 57.095 58.200 -0.125 0.000 0.824 203 S CB 1.808 64.921 63.200 -0.145 0.000 1.118 203 S HN 0.983 nan 8.310 nan 0.000 0.462 204 H N -1.149 117.729 119.070 -0.320 0.000 3.024 204 H HA 0.668 5.224 4.556 -0.000 0.000 0.324 204 H C -0.886 174.178 175.328 -0.440 0.000 1.347 204 H CA -0.860 54.882 56.048 -0.509 0.000 1.182 204 H CB 0.021 29.199 29.762 -0.974 0.000 1.889 204 H HN 0.735 nan 8.280 nan 0.000 0.528 205 N N 0.398 118.919 118.700 -0.298 0.000 2.418 205 N HA 0.063 4.803 4.740 -0.000 0.000 0.283 205 N C 0.869 176.303 175.510 -0.127 0.000 1.267 205 N CA -0.288 52.632 53.050 -0.217 0.000 0.975 205 N CB 0.597 38.991 38.487 -0.156 0.000 1.167 205 N HN 0.884 nan 8.380 nan 0.000 0.581 206 E N -1.168 118.986 120.200 -0.077 0.000 2.085 206 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 206 E C 0.030 176.658 176.600 0.047 0.000 0.994 206 E CA 1.818 58.213 56.400 -0.008 0.000 0.801 206 E CB -0.196 29.494 29.700 -0.016 0.000 0.743 206 E HN 0.768 nan 8.360 nan 0.000 0.453 207 D N -2.076 118.339 120.400 0.024 0.000 2.462 207 D HA -0.056 4.584 4.640 -0.000 0.000 0.221 207 D C -0.502 175.879 176.300 0.134 0.000 1.173 207 D CA -0.660 53.386 54.000 0.077 0.000 0.831 207 D CB -0.694 40.117 40.800 0.018 0.000 1.001 207 D HN 0.203 nan 8.370 nan 0.000 0.499 208 Y N 0.322 120.544 120.300 -0.129 0.000 3.589 208 Y HA -0.298 4.252 4.550 -0.000 0.000 0.218 208 Y C 1.647 177.394 175.900 -0.256 0.000 1.234 208 Y CA 0.974 58.918 58.100 -0.260 0.000 1.576 208 Y CB -2.586 35.700 38.460 -0.289 0.000 1.487 208 Y HN 0.331 nan 8.280 nan 0.000 0.616 209 T N -3.229 111.280 114.554 -0.074 0.000 3.081 209 T HA 0.336 4.686 4.350 -0.000 0.000 0.255 209 T C 0.487 175.116 174.700 -0.117 0.000 1.113 209 T CA 0.574 62.640 62.100 -0.057 0.000 1.082 209 T CB 0.492 69.353 68.868 -0.013 0.000 0.939 209 T HN 0.314 nan 8.240 nan 0.000 0.506 210 I N 1.464 121.915 120.570 -0.200 0.000 2.499 210 I HA 0.584 4.754 4.170 -0.000 0.000 0.288 210 I C -1.341 174.581 176.117 -0.326 0.000 1.048 210 I CA -1.262 59.910 61.300 -0.213 0.000 1.062 210 I CB 2.595 40.509 38.000 -0.143 0.000 1.238 210 I HN -0.120 nan 8.210 nan 0.000 0.426 211 V N 5.146 124.832 119.914 -0.380 0.000 2.888 211 V HA 0.441 4.561 4.120 -0.000 0.000 0.309 211 V C -0.628 175.341 176.094 -0.209 0.000 1.114 211 V CA -0.697 61.341 62.300 -0.436 0.000 0.940 211 V CB 2.542 33.773 31.823 -0.987 0.000 1.021 211 V HN 0.680 nan 8.190 nan 0.000 0.426 212 E N 2.507 122.645 120.200 -0.103 0.000 2.227 212 E HA 0.703 5.053 4.350 -0.000 0.000 0.268 212 E C -1.289 175.372 176.600 0.102 0.000 0.907 212 E CA -0.794 55.608 56.400 0.003 0.000 0.786 212 E CB 2.692 32.388 29.700 -0.007 0.000 1.191 212 E HN 0.649 nan 8.360 nan 0.000 0.411 213 Q N 1.152 121.054 119.800 0.170 0.000 2.456 213 Q HA 0.469 4.809 4.340 -0.000 0.000 0.283 213 Q C -1.645 174.521 176.000 0.276 0.000 1.084 213 Q CA -1.003 54.955 55.803 0.258 0.000 0.801 213 Q CB 2.775 31.713 28.738 0.333 0.000 1.434 213 Q HN 0.542 nan 8.270 nan 0.000 0.419 214 Y N 0.231 120.618 120.300 0.144 0.000 2.457 214 Y HA 0.424 4.974 4.550 -0.000 0.000 0.343 214 Y C -1.487 174.481 175.900 0.112 0.000 0.994 214 Y CA -0.465 57.701 58.100 0.110 0.000 1.031 214 Y CB 1.972 40.484 38.460 0.087 0.000 1.246 214 Y HN 0.672 nan 8.280 nan 0.000 0.449 215 E N 6.146 125.990 120.200 -0.593 0.000 2.292 215 E HA 0.395 4.745 4.350 -0.000 0.000 0.272 215 E C -1.722 174.534 176.600 -0.573 0.000 0.881 215 E CA -1.063 55.110 56.400 -0.378 0.000 0.754 215 E CB 1.775 31.379 29.700 -0.159 0.000 1.201 215 E HN 0.815 nan 8.360 nan 0.000 0.425 216 R N 2.606 122.958 120.500 -0.248 0.000 2.494 216 R HA 0.765 5.105 4.340 -0.000 0.000 0.305 216 R C -1.790 174.470 176.300 -0.067 0.000 0.959 216 R CA -0.365 55.667 56.100 -0.113 0.000 0.864 216 R CB 1.728 32.074 30.300 0.077 0.000 1.159 216 R HN 0.454 nan 8.270 nan 0.000 0.446 217 A N 3.904 126.688 122.820 -0.060 0.000 2.488 217 A HA 0.494 4.814 4.320 -0.000 0.000 0.298 217 A C -1.545 175.997 177.584 -0.071 0.000 1.044 217 A CA -0.754 51.237 52.037 -0.076 0.000 0.693 217 A CB 1.750 20.689 19.000 -0.101 0.000 1.272 217 A HN 0.808 nan 8.150 nan 0.000 0.402 218 E N 0.911 121.054 120.200 -0.095 0.000 2.290 218 E HA 0.526 4.875 4.350 -0.000 0.000 0.274 218 E C -0.125 176.377 176.600 -0.165 0.000 0.889 218 E CA -0.839 55.493 56.400 -0.113 0.000 0.760 218 E CB 2.340 32.007 29.700 -0.055 0.000 1.206 218 E HN 0.846 nan 8.360 nan 0.000 0.419 219 G N 2.052 110.684 108.800 -0.280 0.000 2.425 219 G HA2 0.668 4.628 3.960 -0.000 0.000 0.302 219 G HA3 0.668 4.628 3.960 -0.000 0.000 0.302 219 G C -0.404 174.449 174.900 -0.078 0.000 1.159 219 G CA -0.376 44.599 45.100 -0.208 0.000 0.865 219 G HN 0.561 nan 8.290 nan 0.000 0.515 220 R N -0.100 120.439 120.500 0.065 0.000 2.712 220 R HA 0.323 4.663 4.340 -0.000 0.000 0.272 220 R C -1.161 175.206 176.300 0.113 0.000 1.032 220 R CA -1.047 55.065 56.100 0.021 0.000 0.874 220 R CB 0.804 31.121 30.300 0.028 0.000 1.256 220 R HN 0.502 nan 8.270 nan 0.000 0.468 221 H N 0.701 119.901 119.070 0.217 0.000 2.671 221 H HA 0.072 4.628 4.556 -0.000 0.000 0.372 221 H C 0.034 175.532 175.328 0.284 0.000 1.227 221 H CA 0.073 56.292 56.048 0.285 0.000 1.426 221 H CB 0.478 30.368 29.762 0.214 0.000 1.480 221 H HN 0.431 nan 8.280 nan 0.000 0.611 222 H N 1.676 121.004 119.070 0.430 0.000 3.016 222 H HA -0.089 4.467 4.556 -0.000 0.000 0.345 222 H C 1.045 176.427 175.328 0.090 0.000 1.066 222 H CA 0.234 56.371 56.048 0.148 0.000 1.390 222 H CB 0.689 30.569 29.762 0.196 0.000 1.344 222 H HN 0.488 nan 8.280 nan 0.000 0.605 223 L N 4.464 125.496 121.223 -0.318 0.000 2.275 223 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 223 L C 1.911 179.000 176.870 0.366 0.000 1.119 223 L CA 0.881 55.706 54.840 -0.026 0.000 0.790 223 L CB -0.256 41.705 42.059 -0.165 0.000 0.919 223 L HN 0.595 nan 8.230 nan 0.000 0.443 224 F N -0.466 119.706 119.950 0.371 0.000 2.765 224 F HA 0.163 4.690 4.527 -0.001 0.000 0.302 224 F C 1.087 176.980 175.800 0.156 0.000 1.111 224 F CA -0.687 57.461 58.000 0.247 0.000 1.359 224 F CB 0.347 39.494 39.000 0.245 0.000 1.097 224 F HN 0.005 nan 8.300 nan 0.000 0.577 225 L N 0.000 121.432 121.223 0.348 0.000 2.949 225 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 225 L CA 0.000 54.943 54.840 0.172 0.000 0.813 225 L CB 0.000 42.137 42.059 0.130 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502