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 1bo5_1_Z DATA FIRST_RESID 2 DATA SEQUENCE EKKYIVALDQ GTTSSRAVVM DHDANIISVS QREFEQIYPK PGWVEHDPME DATA SEQUENCE IWATQSSTLV EVLAKADISS DQIAAIGITN QRETTIVWEK ETGKPIYNAI DATA SEQUENCE VWQCRRTAEI CEHLKRDGLE DYIRSNTGLV IDPYFSGTKV KWILDHVEGS DATA SEQUENCE RERARRGELL FGTVDTWLIW KMTQGRVHVT DYTNASRTML FNIHTLDWDD DATA SEQUENCE KMLEVLDIPR EMLPEVRRSS EVYGQTNIGG KGGTRIPISG IAGDQQAALF DATA SEQUENCE GQLCVKEGMA KNTYGTGCFM LMNTGEKAVK SENGLLTTIA CGPTGEVNYA DATA SEQUENCE LEGAVFMAGA SIQWLRDEMK LINDAYDSEY FATKVQNTNG VYVVPAFTGL DATA SEQUENCE GAPYWDPYAR GAIFGLTRGV NANHIIRATL ESIAYQTRDV LEAMQADSGI DATA SEQUENCE RLHALRVDGG AVANNFLMQF QSDILGTRVE RPEVREVTAL GAAYLAGLAV DATA SEQUENCE GFWQNLDELQ EKAVIEREFR PGIETTERNY RYAGWKKAVK RAMAWEEH 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.602 176.600 0.003 0.000 1.382 2 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 2 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 3 K N 2.511 122.919 120.400 0.014 0.000 2.338 3 K HA 0.222 4.542 4.320 0.000 0.000 0.290 3 K C -0.218 176.419 176.600 0.062 0.000 1.069 3 K CA 0.131 56.448 56.287 0.050 0.000 0.941 3 K CB 0.816 33.353 32.500 0.061 0.000 1.023 3 K HN 0.334 nan 8.250 nan 0.000 0.477 4 K N 1.655 122.033 120.400 -0.037 0.000 2.469 4 K HA 0.151 4.471 4.320 0.000 0.000 0.204 4 K C -0.497 175.869 176.600 -0.390 0.000 1.047 4 K CA -0.254 55.921 56.287 -0.187 0.000 1.072 4 K CB 0.475 32.614 32.500 -0.602 0.000 0.863 4 K HN 0.301 nan 8.250 nan 0.000 0.530 5 Y N 0.703 120.986 120.300 -0.028 0.000 2.470 5 Y HA 0.378 4.928 4.550 0.000 0.000 0.341 5 Y C -0.208 175.436 175.900 -0.426 0.000 1.021 5 Y CA -1.432 56.541 58.100 -0.211 0.000 1.025 5 Y CB 1.375 39.796 38.460 -0.065 0.000 1.266 5 Y HN -0.170 nan 8.280 nan 0.000 0.448 6 I N 3.185 123.528 120.570 -0.377 0.000 2.499 6 I HA 0.451 4.621 4.170 0.000 0.000 0.296 6 I C -0.358 175.731 176.117 -0.046 0.000 0.992 6 I CA -0.989 60.135 61.300 -0.292 0.000 1.297 6 I CB 1.533 39.333 38.000 -0.333 0.000 1.410 6 I HN 0.325 nan 8.210 nan 0.000 0.507 7 V N 4.702 124.600 119.914 -0.026 0.000 2.638 7 V HA 0.722 4.842 4.120 0.000 0.000 0.306 7 V C -0.122 175.983 176.094 0.018 0.000 1.052 7 V CA -0.744 61.556 62.300 0.000 0.000 0.885 7 V CB 1.826 33.642 31.823 -0.012 0.000 0.999 7 V HN 0.873 nan 8.190 nan 0.000 0.424 8 A N 5.975 128.809 122.820 0.023 0.000 2.318 8 A HA 0.885 5.205 4.320 0.000 0.000 0.324 8 A C -0.950 176.643 177.584 0.014 0.000 1.170 8 A CA -0.536 51.516 52.037 0.025 0.000 0.810 8 A CB 0.883 19.897 19.000 0.023 0.000 1.198 8 A HN 0.785 nan 8.150 nan 0.000 0.484 9 L N 2.450 123.684 121.223 0.019 0.000 2.280 9 L HA 0.374 4.714 4.340 0.000 0.000 0.287 9 L C -0.753 176.133 176.870 0.026 0.000 1.023 9 L CA -0.596 54.254 54.840 0.017 0.000 0.819 9 L CB 1.524 43.594 42.059 0.019 0.000 1.212 9 L HN 0.652 nan 8.230 nan 0.000 0.420 10 D N 3.625 124.043 120.400 0.030 0.000 2.472 10 D HA 0.062 4.702 4.640 0.000 0.000 0.234 10 D C -0.459 175.883 176.300 0.070 0.000 1.088 10 D CA -0.290 53.736 54.000 0.042 0.000 0.882 10 D CB 1.170 41.991 40.800 0.035 0.000 1.037 10 D HN 0.300 nan 8.370 nan 0.000 0.520 11 Q N 2.796 122.646 119.800 0.084 0.000 2.441 11 Q HA 0.364 4.704 4.340 0.000 0.000 0.234 11 Q C 0.176 176.283 176.000 0.178 0.000 1.078 11 Q CA -0.501 55.377 55.803 0.124 0.000 0.907 11 Q CB 0.803 29.608 28.738 0.113 0.000 1.269 11 Q HN 0.605 nan 8.270 nan 0.000 0.502 12 G N 1.834 110.765 108.800 0.219 0.000 2.651 12 G HA2 0.119 4.079 3.960 0.000 0.000 0.260 12 G HA3 0.119 4.079 3.960 0.000 0.000 0.260 12 G C 0.689 175.802 174.900 0.355 0.000 1.216 12 G CA -0.148 45.093 45.100 0.235 0.000 0.913 12 G HN 0.589 nan 8.290 nan 0.000 0.535 13 T N -0.880 113.867 114.554 0.321 0.000 3.043 13 T HA -0.003 4.347 4.350 0.000 0.000 0.263 13 T C 2.102 176.828 174.700 0.044 0.000 1.094 13 T CA 1.579 63.928 62.100 0.416 0.000 1.127 13 T CB -0.034 69.150 68.868 0.527 0.000 0.905 13 T HN 0.718 nan 8.240 nan 0.000 0.490 14 T N -1.229 113.185 114.554 -0.233 0.000 3.016 14 T HA 0.355 4.705 4.350 0.000 0.000 0.271 14 T C 0.384 174.531 174.700 -0.923 0.000 0.968 14 T CA 0.032 61.699 62.100 -0.721 0.000 0.891 14 T CB 0.291 68.989 68.868 -0.283 0.000 1.149 14 T HN 0.361 nan 8.240 nan 0.000 0.524 15 S N 0.343 115.831 115.700 -0.353 0.000 2.560 15 S HA 0.565 5.035 4.470 0.000 0.000 0.283 15 S C -1.126 173.613 174.600 0.233 0.000 1.141 15 S CA -0.776 57.426 58.200 0.003 0.000 0.902 15 S CB 1.362 64.539 63.200 -0.038 0.000 1.104 15 S HN 0.185 nan 8.310 nan 0.000 0.454 16 S N 3.033 118.908 115.700 0.292 0.000 2.545 16 S HA 0.686 5.156 4.470 0.000 0.000 0.275 16 S C 0.249 174.895 174.600 0.076 0.000 1.299 16 S CA -0.947 57.350 58.200 0.162 0.000 1.048 16 S CB 0.273 63.525 63.200 0.086 0.000 0.938 16 S HN 0.846 nan 8.310 nan 0.000 0.496 17 R N 0.305 120.836 120.500 0.053 0.000 2.867 17 R HA 0.886 5.226 4.340 0.000 0.000 0.268 17 R C -1.435 174.870 176.300 0.008 0.000 1.014 17 R CA -1.294 54.821 56.100 0.025 0.000 0.946 17 R CB 1.619 31.935 30.300 0.027 0.000 1.208 17 R HN 0.571 nan 8.270 nan 0.000 0.477 18 A N 1.036 123.854 122.820 -0.004 0.000 2.422 18 A HA 0.681 5.001 4.320 0.000 0.000 0.302 18 A C -1.196 176.381 177.584 -0.010 0.000 1.041 18 A CA -0.751 51.278 52.037 -0.014 0.000 0.708 18 A CB 2.138 21.117 19.000 -0.034 0.000 1.257 18 A HN 0.379 nan 8.150 nan 0.000 0.414 19 V N 1.682 121.593 119.914 -0.006 0.000 2.841 19 V HA 0.557 4.677 4.120 0.000 0.000 0.310 19 V C -0.635 175.459 176.094 -0.000 0.000 1.090 19 V CA -0.629 61.671 62.300 0.000 0.000 0.930 19 V CB 2.033 33.865 31.823 0.014 0.000 1.014 19 V HN 0.740 nan 8.190 nan 0.000 0.425 20 V N 4.606 124.516 119.914 -0.006 0.000 2.417 20 V HA 0.596 4.716 4.120 0.000 0.000 0.291 20 V C -0.223 175.910 176.094 0.065 0.000 1.024 20 V CA -0.336 61.954 62.300 -0.016 0.000 0.861 20 V CB 1.474 33.221 31.823 -0.125 0.000 0.985 20 V HN 0.887 nan 8.190 nan 0.000 0.436 21 M N 4.358 124.043 119.600 0.142 0.000 2.465 21 M HA 0.515 4.995 4.480 0.000 0.000 0.316 21 M C -0.808 175.728 176.300 0.394 0.000 1.121 21 M CA -0.539 54.909 55.300 0.247 0.000 0.934 21 M CB 2.026 34.786 32.600 0.267 0.000 1.692 21 M HN 0.888 nan 8.290 nan 0.000 0.444 22 D N 0.910 121.566 120.400 0.427 0.000 2.388 22 D HA 0.079 4.719 4.640 0.000 0.000 0.254 22 D C 0.812 177.438 176.300 0.542 0.000 1.111 22 D CA 0.012 54.280 54.000 0.447 0.000 0.993 22 D CB 0.369 41.394 40.800 0.375 0.000 1.118 22 D HN 0.717 nan 8.370 nan 0.000 0.502 23 H N -0.061 119.292 119.070 0.472 0.000 2.426 23 H HA -0.158 4.398 4.556 0.000 0.000 0.298 23 H C 0.045 175.711 175.328 0.564 0.000 1.107 23 H CA 1.701 58.041 56.048 0.488 0.000 1.298 23 H CB 0.161 29.831 29.762 -0.153 0.000 1.377 23 H HN 0.413 nan 8.280 nan 0.000 0.519 24 D N 0.064 120.718 120.400 0.424 0.000 2.358 24 D HA 0.154 4.794 4.640 0.000 0.000 0.241 24 D C 1.009 177.476 176.300 0.279 0.000 1.094 24 D CA 0.872 55.054 54.000 0.304 0.000 0.907 24 D CB -0.282 40.651 40.800 0.221 0.000 0.893 24 D HN 0.485 nan 8.370 nan 0.000 0.528 25 A N 0.041 123.117 122.820 0.427 0.000 2.925 25 A HA -0.234 4.086 4.320 0.000 0.000 0.265 25 A C 0.099 177.838 177.584 0.259 0.000 1.419 25 A CA 0.172 52.432 52.037 0.373 0.000 0.807 25 A CB -2.136 16.958 19.000 0.157 0.000 1.043 25 A HN 0.267 nan 8.150 nan 0.000 0.600 26 N N -0.648 118.207 118.700 0.259 0.000 2.487 26 N HA 0.590 5.330 4.740 0.000 0.000 0.292 26 N C -0.212 175.407 175.510 0.181 0.000 1.108 26 N CA -0.356 52.808 53.050 0.190 0.000 0.956 26 N CB 0.767 39.359 38.487 0.176 0.000 1.176 26 N HN 0.337 nan 8.380 nan 0.000 0.484 27 I N 3.160 123.806 120.570 0.127 0.000 2.421 27 I HA 0.007 4.177 4.170 0.000 0.000 0.291 27 I C 1.572 177.740 176.117 0.085 0.000 1.089 27 I CA -0.036 61.323 61.300 0.099 0.000 1.354 27 I CB 0.388 38.428 38.000 0.066 0.000 1.413 27 I HN 0.437 nan 8.210 nan 0.000 0.513 28 I N 3.250 123.868 120.570 0.079 0.000 2.296 28 I HA 0.012 4.182 4.170 0.000 0.000 0.242 28 I C 1.105 177.221 176.117 -0.002 0.000 1.087 28 I CA 1.036 62.361 61.300 0.043 0.000 1.393 28 I CB -0.950 37.055 38.000 0.009 0.000 1.093 28 I HN 0.667 nan 8.210 nan 0.000 0.421 29 S N -0.430 115.257 115.700 -0.022 0.000 2.596 29 S HA 0.730 5.200 4.470 0.000 0.000 0.270 29 S C -1.139 173.448 174.600 -0.021 0.000 1.155 29 S CA -0.548 57.635 58.200 -0.028 0.000 0.827 29 S CB 2.151 65.320 63.200 -0.053 0.000 1.130 29 S HN -0.136 nan 8.310 nan 0.000 0.467 30 V N 1.195 121.099 119.914 -0.018 0.000 3.012 30 V HA 0.827 4.947 4.120 0.000 0.000 0.307 30 V C -0.790 175.295 176.094 -0.016 0.000 1.166 30 V CA -0.526 61.767 62.300 -0.012 0.000 0.974 30 V CB 2.290 34.114 31.823 0.000 0.000 1.040 30 V HN 1.056 nan 8.190 nan 0.000 0.428 31 S N 2.338 118.029 115.700 -0.015 0.000 2.546 31 S HA 0.682 5.152 4.470 0.000 0.000 0.274 31 S C -1.235 173.360 174.600 -0.008 0.000 1.121 31 S CA -0.652 57.538 58.200 -0.017 0.000 0.887 31 S CB 2.312 65.495 63.200 -0.030 0.000 1.094 31 S HN 0.724 nan 8.310 nan 0.000 0.474 32 Q N 0.664 120.462 119.800 -0.004 0.000 2.423 32 Q HA 0.716 5.056 4.340 0.000 0.000 0.278 32 Q C -1.437 174.568 176.000 0.009 0.000 1.097 32 Q CA -0.812 54.997 55.803 0.009 0.000 0.809 32 Q CB 2.271 31.015 28.738 0.010 0.000 1.391 32 Q HN 0.585 nan 8.270 nan 0.000 0.428 33 R N 1.784 122.303 120.500 0.030 0.000 2.585 33 R HA 0.140 4.480 4.340 0.000 0.000 0.288 33 R C -1.094 175.259 176.300 0.088 0.000 1.194 33 R CA -0.347 55.777 56.100 0.039 0.000 1.006 33 R CB 0.843 31.155 30.300 0.020 0.000 1.229 33 R HN 0.551 nan 8.270 nan 0.000 0.412 34 E N 4.087 124.311 120.200 0.041 0.000 2.391 34 E HA 0.291 4.641 4.350 0.000 0.000 0.255 34 E C -0.251 176.414 176.600 0.109 0.000 1.187 34 E CA -0.233 56.163 56.400 -0.007 0.000 0.941 34 E CB 0.683 30.328 29.700 -0.092 0.000 1.010 34 E HN 0.378 nan 8.360 nan 0.000 0.458 35 F N -2.774 117.146 119.950 -0.049 0.000 2.686 35 F HA 0.391 4.918 4.527 0.000 0.000 0.311 35 F C -0.540 175.225 175.800 -0.059 0.000 1.128 35 F CA -1.524 56.438 58.000 -0.063 0.000 0.946 35 F CB 1.060 40.004 39.000 -0.094 0.000 1.336 35 F HN 0.411 nan 8.300 nan 0.000 0.457 36 E N 1.818 122.151 120.200 0.223 0.000 2.324 36 E HA 0.137 4.487 4.350 0.000 0.000 0.271 36 E C -1.018 175.654 176.600 0.120 0.000 1.028 36 E CA -0.527 55.925 56.400 0.086 0.000 0.890 36 E CB 0.739 30.468 29.700 0.048 0.000 1.004 36 E HN 0.552 nan 8.360 nan 0.000 0.431 37 Q N 4.658 124.418 119.800 -0.066 0.000 2.406 37 Q HA 0.240 4.580 4.340 0.000 0.000 0.242 37 Q C -0.334 175.325 176.000 -0.569 0.000 1.036 37 Q CA -0.374 55.348 55.803 -0.134 0.000 0.904 37 Q CB 0.505 29.187 28.738 -0.093 0.000 1.244 37 Q HN 0.566 nan 8.270 nan 0.000 0.478 38 I N 2.949 123.370 120.570 -0.248 0.000 2.496 38 I HA -0.036 4.134 4.170 0.000 0.000 0.285 38 I C -0.516 175.496 176.117 -0.174 0.000 1.080 38 I CA -0.029 61.114 61.300 -0.262 0.000 1.404 38 I CB 0.237 38.211 38.000 -0.044 0.000 1.403 38 I HN 0.328 nan 8.210 nan 0.000 0.539 39 Y N 7.205 127.526 120.300 0.034 0.000 2.748 39 Y HA 0.341 4.891 4.550 0.000 0.000 0.359 39 Y C -1.680 174.234 175.900 0.022 0.000 1.030 39 Y CA -2.957 55.166 58.100 0.037 0.000 1.169 39 Y CB -0.395 38.079 38.460 0.023 0.000 1.127 39 Y HN 0.519 nan 8.280 nan 0.000 0.644 40 P HA -0.224 nan 4.420 nan 0.000 0.219 40 P C -0.039 177.207 177.300 -0.089 0.000 1.151 40 P CA 1.651 64.789 63.100 0.063 0.000 0.850 40 P CB 0.452 32.252 31.700 0.166 0.000 0.784 41 K N -4.660 115.666 120.400 -0.123 0.000 2.703 41 K HA 0.252 4.572 4.320 0.000 0.000 0.285 41 K C -3.576 172.909 176.600 -0.192 0.000 1.014 41 K CA -1.794 54.335 56.287 -0.263 0.000 0.858 41 K CB 0.479 32.624 32.500 -0.591 0.000 1.467 41 K HN -0.354 nan 8.250 nan 0.000 0.383 42 P HA 0.046 nan 4.420 nan 0.000 0.258 42 P C 0.643 177.931 177.300 -0.021 0.000 1.187 42 P CA 1.724 64.780 63.100 -0.072 0.000 0.767 42 P CB 0.171 31.841 31.700 -0.050 0.000 0.770 43 G N 1.181 109.991 108.800 0.017 0.000 2.201 43 G HA2 -0.170 3.790 3.960 0.000 0.000 0.212 43 G HA3 -0.170 3.790 3.960 0.000 0.000 0.212 43 G C -0.686 174.375 174.900 0.268 0.000 0.994 43 G CA -0.713 44.443 45.100 0.092 0.000 0.644 43 G HN 0.335 nan 8.290 nan 0.000 0.508 44 W N 0.083 121.282 121.300 -0.167 0.000 2.570 44 W HA 0.746 5.406 4.660 0.000 0.000 0.337 44 W C -0.125 176.336 176.519 -0.097 0.000 1.067 44 W CA -1.206 56.045 57.345 -0.157 0.000 1.229 44 W CB 1.928 31.323 29.460 -0.109 0.000 1.355 44 W HN 0.294 nan 8.180 nan 0.000 0.555 45 V N 2.588 122.537 119.914 0.060 0.000 2.567 45 V HA 0.365 4.485 4.120 0.000 0.000 0.298 45 V C -0.371 175.652 176.094 -0.119 0.000 1.047 45 V CA -1.192 61.136 62.300 0.046 0.000 0.880 45 V CB 1.338 33.043 31.823 -0.197 0.000 1.009 45 V HN 0.527 nan 8.190 nan 0.000 0.429 46 E N 2.352 122.520 120.200 -0.052 0.000 2.355 46 E HA 0.725 5.075 4.350 0.000 0.000 0.261 46 E C -1.335 175.195 176.600 -0.118 0.000 0.943 46 E CA -1.018 55.315 56.400 -0.112 0.000 0.806 46 E CB 2.779 32.492 29.700 0.022 0.000 1.286 46 E HN 0.790 nan 8.360 nan 0.000 0.424 47 H N -0.417 118.673 119.070 0.033 0.000 2.930 47 H HA 0.151 4.707 4.556 0.000 0.000 0.371 47 H C -1.376 173.935 175.328 -0.029 0.000 1.169 47 H CA -0.928 55.150 56.048 0.050 0.000 1.157 47 H CB 1.969 31.773 29.762 0.069 0.000 1.789 47 H HN 0.313 nan 8.280 nan 0.000 0.547 48 D N 3.517 123.975 120.400 0.096 0.000 2.365 48 D HA 0.088 4.728 4.640 0.000 0.000 0.237 48 D C -1.728 174.544 176.300 -0.046 0.000 1.190 48 D CA -2.350 51.653 54.000 0.005 0.000 0.867 48 D CB 1.416 42.225 40.800 0.016 0.000 1.050 48 D HN 0.270 nan 8.370 nan 0.000 0.491 49 P HA -0.221 nan 4.420 nan 0.000 0.219 49 P C 1.715 179.141 177.300 0.210 0.000 1.153 49 P CA 1.370 64.356 63.100 -0.190 0.000 0.865 49 P CB 0.148 31.469 31.700 -0.632 0.000 0.788 50 M N -1.339 118.367 119.600 0.177 0.000 2.200 50 M HA -0.113 4.367 4.480 0.000 0.000 0.265 50 M C 2.152 178.556 176.300 0.173 0.000 1.066 50 M CA 1.484 56.944 55.300 0.267 0.000 1.127 50 M CB -1.301 31.408 32.600 0.182 0.000 1.379 50 M HN 0.093 nan 8.290 nan 0.000 0.420 51 E N 0.706 120.934 120.200 0.046 0.000 2.072 51 E HA -0.132 4.218 4.350 0.000 0.000 0.191 51 E C 2.032 178.525 176.600 -0.179 0.000 0.985 51 E CA 0.889 57.263 56.400 -0.042 0.000 0.801 51 E CB 0.011 29.687 29.700 -0.039 0.000 0.750 51 E HN 0.418 nan 8.360 nan 0.000 0.452 52 I N 0.813 121.215 120.570 -0.279 0.000 2.151 52 I HA -0.305 3.865 4.170 0.000 0.000 0.243 52 I C 2.427 178.526 176.117 -0.030 0.000 1.080 52 I CA 1.337 62.401 61.300 -0.393 0.000 1.339 52 I CB -0.458 37.386 38.000 -0.261 0.000 1.039 52 I HN 0.435 nan 8.210 nan 0.000 0.409 53 W N 2.058 123.364 121.300 0.010 0.000 2.378 53 W HA -0.238 4.422 4.660 0.000 0.000 0.313 53 W C 2.606 179.081 176.519 -0.074 0.000 1.197 53 W CA 1.509 58.837 57.345 -0.027 0.000 1.304 53 W CB -0.219 29.221 29.460 -0.034 0.000 1.148 53 W HN 0.149 nan 8.180 nan 0.000 0.494 54 A N 1.335 123.991 122.820 -0.273 0.000 1.917 54 A HA -0.307 4.013 4.320 0.000 0.000 0.219 54 A C 1.979 179.347 177.584 -0.359 0.000 1.182 54 A CA 3.532 55.337 52.037 -0.386 0.000 0.633 54 A CB -1.528 17.404 19.000 -0.114 0.000 0.819 54 A HN 0.497 nan 8.150 nan 0.000 0.448 55 T N -2.396 112.022 114.554 -0.228 0.000 2.746 55 T HA -0.207 4.143 4.350 0.000 0.000 0.267 55 T C 1.947 176.529 174.700 -0.197 0.000 1.039 55 T CA 1.626 63.635 62.100 -0.151 0.000 1.142 55 T CB -0.389 68.451 68.868 -0.048 0.000 0.866 55 T HN 0.419 nan 8.240 nan 0.000 0.444 56 Q N 1.164 120.811 119.800 -0.255 0.000 2.124 56 Q HA -0.012 4.328 4.340 0.000 0.000 0.202 56 Q C 2.554 178.332 176.000 -0.371 0.000 0.977 56 Q CA 1.709 57.369 55.803 -0.238 0.000 0.850 56 Q CB -0.795 27.860 28.738 -0.139 0.000 0.901 56 Q HN 0.534 nan 8.270 nan 0.000 0.429 57 S N -0.656 114.632 115.700 -0.687 0.000 2.344 57 S HA -0.163 4.307 4.470 0.000 0.000 0.217 57 S C 1.910 176.294 174.600 -0.360 0.000 1.033 57 S CA 1.558 59.349 58.200 -0.682 0.000 1.017 57 S CB -0.577 61.977 63.200 -1.076 0.000 0.941 57 S HN 0.722 nan 8.310 nan 0.000 0.430 58 S N 1.245 116.755 115.700 -0.316 0.000 2.392 58 S HA -0.189 4.281 4.470 0.000 0.000 0.232 58 S C 1.995 176.510 174.600 -0.141 0.000 1.041 58 S CA 1.954 60.039 58.200 -0.191 0.000 1.026 58 S CB -1.706 61.400 63.200 -0.156 0.000 0.845 58 S HN 0.782 nan 8.310 nan 0.000 0.465 59 T N 1.980 116.449 114.554 -0.140 0.000 2.777 59 T HA -0.016 4.334 4.350 0.000 0.000 0.266 59 T C 1.753 176.398 174.700 -0.091 0.000 1.040 59 T CA 1.089 63.133 62.100 -0.093 0.000 1.141 59 T CB -0.850 67.977 68.868 -0.068 0.000 0.868 59 T HN 0.337 nan 8.240 nan 0.000 0.444 60 L N 2.191 123.345 121.223 -0.115 0.000 1.990 60 L HA -0.081 4.259 4.340 0.000 0.000 0.213 60 L C 2.475 179.293 176.870 -0.086 0.000 1.072 60 L CA 1.581 56.365 54.840 -0.094 0.000 0.755 60 L CB -1.263 40.734 42.059 -0.103 0.000 0.889 60 L HN 0.181 nan 8.230 nan 0.000 0.432 61 V N 0.104 119.958 119.914 -0.099 0.000 2.252 61 V HA -0.324 3.796 4.120 0.000 0.000 0.249 61 V C 2.691 178.742 176.094 -0.070 0.000 1.056 61 V CA 2.200 64.452 62.300 -0.081 0.000 1.022 61 V CB -0.906 30.864 31.823 -0.088 0.000 0.641 61 V HN 0.563 nan 8.190 nan 0.000 0.445 62 E N -0.308 119.849 120.200 -0.071 0.000 2.065 62 E HA -0.272 4.078 4.350 0.000 0.000 0.201 62 E C 2.326 178.892 176.600 -0.057 0.000 1.016 62 E CA 2.054 58.419 56.400 -0.059 0.000 0.818 62 E CB -0.423 29.243 29.700 -0.056 0.000 0.749 62 E HN 0.407 nan 8.360 nan 0.000 0.453 63 V N 1.087 120.964 119.914 -0.060 0.000 2.332 63 V HA -0.260 3.860 4.120 0.000 0.000 0.248 63 V C 2.316 178.364 176.094 -0.078 0.000 1.055 63 V CA 1.587 63.850 62.300 -0.062 0.000 1.038 63 V CB -0.221 31.567 31.823 -0.057 0.000 0.651 63 V HN 0.236 nan 8.190 nan 0.000 0.450 64 L N -0.268 120.907 121.223 -0.080 0.000 2.027 64 L HA -0.075 4.265 4.340 0.000 0.000 0.206 64 L C 2.771 179.593 176.870 -0.080 0.000 1.074 64 L CA 1.579 56.363 54.840 -0.094 0.000 0.745 64 L CB -0.903 41.109 42.059 -0.079 0.000 0.898 64 L HN 0.402 nan 8.230 nan 0.000 0.433 65 A N 1.455 124.238 122.820 -0.062 0.000 1.869 65 A HA -0.313 4.007 4.320 0.000 0.000 0.218 65 A C 2.269 179.825 177.584 -0.047 0.000 1.203 65 A CA 2.648 54.655 52.037 -0.050 0.000 0.638 65 A CB -0.639 18.335 19.000 -0.043 0.000 0.831 65 A HN 0.551 nan 8.150 nan 0.000 0.450 66 K N -0.250 120.122 120.400 -0.047 0.000 2.057 66 K HA 0.119 4.439 4.320 0.000 0.000 0.207 66 K C 1.864 178.436 176.600 -0.046 0.000 1.049 66 K CA 1.426 57.689 56.287 -0.040 0.000 0.931 66 K CB -0.574 31.904 32.500 -0.037 0.000 0.714 66 K HN 0.307 nan 8.250 nan 0.000 0.440 67 A N 1.635 124.415 122.820 -0.066 0.000 2.216 67 A HA -0.127 4.193 4.320 0.000 0.000 0.214 67 A C 0.328 177.864 177.584 -0.080 0.000 1.160 67 A CA 0.943 52.928 52.037 -0.086 0.000 0.725 67 A CB -0.647 18.271 19.000 -0.138 0.000 0.784 67 A HN 0.533 nan 8.150 nan 0.000 0.472 68 D N -0.930 119.434 120.400 -0.060 0.000 2.705 68 D HA -0.144 4.496 4.640 0.000 0.000 0.240 68 D C -0.544 175.726 176.300 -0.050 0.000 1.137 68 D CA 0.864 54.839 54.000 -0.042 0.000 0.677 68 D CB -1.426 39.361 40.800 -0.021 0.000 1.049 68 D HN 0.528 nan 8.370 nan 0.000 0.427 69 I N 0.317 120.841 120.570 -0.077 0.000 2.608 69 I HA 0.310 4.480 4.170 0.000 0.000 0.295 69 I C 0.442 176.536 176.117 -0.038 0.000 1.049 69 I CA -0.853 60.401 61.300 -0.077 0.000 1.063 69 I CB 2.147 40.023 38.000 -0.207 0.000 1.248 69 I HN -0.061 nan 8.210 nan 0.000 0.424 70 S N 2.079 117.781 115.700 0.004 0.000 2.549 70 S HA 0.271 4.741 4.470 0.000 0.000 0.297 70 S C 1.021 175.634 174.600 0.021 0.000 1.115 70 S CA -0.730 57.476 58.200 0.009 0.000 1.059 70 S CB 1.725 64.934 63.200 0.016 0.000 1.046 70 S HN 0.777 nan 8.310 nan 0.000 0.506 71 S N 1.968 117.674 115.700 0.009 0.000 2.407 71 S HA -0.302 4.168 4.470 0.000 0.000 0.244 71 S C 1.209 175.826 174.600 0.027 0.000 1.077 71 S CA 1.944 60.151 58.200 0.012 0.000 1.159 71 S CB -1.139 62.064 63.200 0.006 0.000 1.045 71 S HN 0.957 nan 8.310 nan 0.000 0.438 72 D N 1.930 122.347 120.400 0.029 0.000 2.636 72 D HA -0.093 4.547 4.640 0.000 0.000 0.256 72 D C 0.787 177.121 176.300 0.057 0.000 1.280 72 D CA 0.367 54.388 54.000 0.035 0.000 0.910 72 D CB -0.413 40.403 40.800 0.026 0.000 1.045 72 D HN 0.841 nan 8.370 nan 0.000 0.472 73 Q N -0.928 118.923 119.800 0.085 0.000 1.982 73 Q HA 0.158 4.498 4.340 0.000 0.000 0.208 73 Q C -0.125 175.983 176.000 0.180 0.000 0.751 73 Q CA -0.612 55.278 55.803 0.145 0.000 0.914 73 Q CB 0.532 29.402 28.738 0.220 0.000 1.207 73 Q HN 0.039 nan 8.270 nan 0.000 0.433 74 I N 2.630 123.266 120.570 0.110 0.000 2.389 74 I HA 0.153 4.323 4.170 0.000 0.000 0.295 74 I C 1.417 177.548 176.117 0.024 0.000 1.117 74 I CA -0.318 61.023 61.300 0.069 0.000 1.317 74 I CB 0.210 38.227 38.000 0.029 0.000 1.431 74 I HN 0.238 nan 8.210 nan 0.000 0.521 75 A N 5.461 128.271 122.820 -0.017 0.000 1.892 75 A HA 0.222 4.542 4.320 0.000 0.000 0.218 75 A C 1.122 178.685 177.584 -0.035 0.000 1.188 75 A CA 1.832 53.854 52.037 -0.025 0.000 0.631 75 A CB -0.069 18.868 19.000 -0.104 0.000 0.822 75 A HN 0.891 nan 8.150 nan 0.000 0.447 76 A N -2.816 119.962 122.820 -0.071 0.000 2.456 76 A HA 0.620 4.940 4.320 0.000 0.000 0.294 76 A C -1.477 176.098 177.584 -0.015 0.000 1.057 76 A CA -0.448 51.575 52.037 -0.023 0.000 0.623 76 A CB 0.122 19.122 19.000 -0.001 0.000 1.338 76 A HN 0.388 nan 8.150 nan 0.000 0.464 77 I N 0.343 120.929 120.570 0.027 0.000 2.533 77 I HA 0.590 4.760 4.170 0.000 0.000 0.290 77 I C 0.497 176.663 176.117 0.081 0.000 1.056 77 I CA -0.471 60.855 61.300 0.043 0.000 1.057 77 I CB 2.434 40.459 38.000 0.042 0.000 1.240 77 I HN 0.895 nan 8.210 nan 0.000 0.423 78 G N 6.668 115.514 108.800 0.077 0.000 2.388 78 G HA2 0.699 4.659 3.960 0.000 0.000 0.330 78 G HA3 0.699 4.659 3.960 0.000 0.000 0.330 78 G C -0.819 174.117 174.900 0.060 0.000 1.142 78 G CA -0.369 44.787 45.100 0.092 0.000 0.908 78 G HN 0.316 nan 8.290 nan 0.000 0.473 79 I N 1.165 121.763 120.570 0.047 0.000 2.404 79 I HA 0.473 4.643 4.170 0.000 0.000 0.293 79 I C 0.056 176.173 176.117 -0.000 0.000 0.992 79 I CA -0.452 60.860 61.300 0.021 0.000 1.149 79 I CB 1.497 39.497 38.000 0.001 0.000 1.315 79 I HN 0.351 nan 8.210 nan 0.000 0.446 80 T N 6.012 120.570 114.554 0.007 0.000 2.900 80 T HA 0.706 5.056 4.350 0.000 0.000 0.295 80 T C -0.746 173.963 174.700 0.016 0.000 1.044 80 T CA -0.592 61.506 62.100 -0.004 0.000 0.995 80 T CB 1.957 70.816 68.868 -0.014 0.000 1.072 80 T HN 0.954 nan 8.240 nan 0.000 0.473 81 N N 1.005 119.710 118.700 0.008 0.000 3.116 81 N HA 0.350 5.090 4.740 0.000 0.000 0.244 81 N C -1.596 173.930 175.510 0.026 0.000 1.485 81 N CA -1.178 51.898 53.050 0.044 0.000 0.884 81 N CB 0.749 39.273 38.487 0.062 0.000 1.415 81 N HN 0.588 nan 8.380 nan 0.000 0.524 82 Q N 0.507 120.366 119.800 0.099 0.000 2.271 82 Q HA 0.296 4.636 4.340 0.000 0.000 0.273 82 Q C -0.469 175.571 176.000 0.068 0.000 1.051 82 Q CA -0.196 55.672 55.803 0.109 0.000 0.901 82 Q CB 0.718 29.692 28.738 0.393 0.000 1.174 82 Q HN 0.389 nan 8.270 nan 0.000 0.385 83 R N 1.937 122.375 120.500 -0.102 0.000 2.652 83 R HA 0.085 4.425 4.340 0.000 0.000 0.271 83 R C 0.214 176.563 176.300 0.082 0.000 1.129 83 R CA -0.274 55.795 56.100 -0.051 0.000 1.200 83 R CB 0.280 30.498 30.300 -0.137 0.000 1.146 83 R HN 0.845 nan 8.270 nan 0.000 0.581 84 E N -1.445 118.818 120.200 0.104 0.000 5.289 84 E HA -0.286 4.064 4.350 0.000 0.000 0.167 84 E C -0.235 176.515 176.600 0.251 0.000 1.276 84 E CA 2.334 58.843 56.400 0.181 0.000 2.067 84 E CB -1.562 28.238 29.700 0.167 0.000 1.871 84 E HN 0.662 nan 8.360 nan 0.000 0.359 85 T N 2.236 116.997 114.554 0.346 0.000 2.765 85 T HA 0.076 4.426 4.350 0.000 0.000 0.275 85 T C 0.017 174.819 174.700 0.170 0.000 1.007 85 T CA 1.166 63.426 62.100 0.267 0.000 1.175 85 T CB 0.127 69.208 68.868 0.355 0.000 0.993 85 T HN 0.154 nan 8.240 nan 0.000 0.510 86 T N 5.276 119.907 114.554 0.128 0.000 2.829 86 T HA 0.658 5.008 4.350 0.000 0.000 0.282 86 T C 0.125 174.864 174.700 0.065 0.000 0.990 86 T CA -0.495 61.697 62.100 0.154 0.000 1.028 86 T CB 0.656 69.658 68.868 0.224 0.000 0.951 86 T HN 0.403 nan 8.240 nan 0.000 0.460 87 I N 1.919 122.504 120.570 0.025 0.000 2.686 87 I HA 0.609 4.779 4.170 0.000 0.000 0.295 87 I C -0.955 175.251 176.117 0.148 0.000 1.114 87 I CA -1.109 60.187 61.300 -0.006 0.000 1.038 87 I CB 2.446 40.273 38.000 -0.289 0.000 1.238 87 I HN 0.252 nan 8.210 nan 0.000 0.420 88 V N 4.629 124.649 119.914 0.176 0.000 2.577 88 V HA 0.553 4.673 4.120 0.000 0.000 0.303 88 V C -1.433 174.794 176.094 0.221 0.000 1.042 88 V CA -0.302 62.061 62.300 0.106 0.000 0.872 88 V CB 1.819 33.684 31.823 0.070 0.000 0.998 88 V HN 0.862 nan 8.190 nan 0.000 0.423 89 W N 2.685 123.889 121.300 -0.160 0.000 3.040 89 W HA 0.750 5.410 4.660 0.000 0.000 0.344 89 W C -0.583 175.875 176.519 -0.103 0.000 1.201 89 W CA -1.050 56.223 57.345 -0.120 0.000 1.119 89 W CB 0.914 30.311 29.460 -0.105 0.000 1.478 89 W HN 0.389 nan 8.180 nan 0.000 0.586 90 E N 2.103 122.438 120.200 0.225 0.000 2.257 90 E HA -0.026 4.325 4.350 0.000 0.000 0.278 90 E C 1.198 177.930 176.600 0.220 0.000 1.049 90 E CA -0.207 56.269 56.400 0.127 0.000 0.876 90 E CB 1.399 31.197 29.700 0.163 0.000 1.035 90 E HN 0.467 nan 8.360 nan 0.000 0.419 91 K N 3.505 123.936 120.400 0.052 0.000 2.057 91 K HA -0.219 4.101 4.320 0.000 0.000 0.207 91 K C 1.399 178.211 176.600 0.354 0.000 1.049 91 K CA 1.299 57.704 56.287 0.197 0.000 0.931 91 K CB 0.232 32.756 32.500 0.039 0.000 0.714 91 K HN 0.338 nan 8.250 nan 0.000 0.440 92 E N 0.476 120.797 120.200 0.201 0.000 2.012 92 E HA -0.160 4.190 4.350 0.000 0.000 0.197 92 E C 1.990 178.709 176.600 0.198 0.000 1.007 92 E CA 2.478 58.977 56.400 0.165 0.000 0.816 92 E CB -0.628 29.133 29.700 0.102 0.000 0.762 92 E HN 0.561 nan 8.360 nan 0.000 0.451 93 T N -3.626 111.052 114.554 0.208 0.000 2.978 93 T HA 0.154 4.504 4.350 0.000 0.000 0.262 93 T C 1.464 176.340 174.700 0.293 0.000 1.063 93 T CA 1.046 63.265 62.100 0.198 0.000 1.140 93 T CB -0.199 68.765 68.868 0.159 0.000 0.886 93 T HN 0.366 nan 8.240 nan 0.000 0.470 94 G N 1.322 110.408 108.800 0.476 0.000 2.198 94 G HA2 -0.213 3.747 3.960 0.000 0.000 0.257 94 G HA3 -0.213 3.747 3.960 0.000 0.000 0.257 94 G C -0.043 175.059 174.900 0.337 0.000 1.042 94 G CA 0.408 45.857 45.100 0.581 0.000 0.791 94 G HN 1.026 nan 8.290 nan 0.000 0.502 95 K N -0.127 120.463 120.400 0.315 0.000 2.159 95 K HA 0.797 5.117 4.320 0.000 0.000 0.266 95 K C -2.693 174.061 176.600 0.258 0.000 0.975 95 K CA -1.618 54.808 56.287 0.232 0.000 0.865 95 K CB 1.968 34.567 32.500 0.165 0.000 1.087 95 K HN 0.098 nan 8.250 nan 0.000 0.446 96 P HA 0.309 nan 4.420 nan 0.000 0.277 96 P C 0.370 177.751 177.300 0.135 0.000 1.240 96 P CA -0.497 62.679 63.100 0.126 0.000 0.798 96 P CB 0.416 32.069 31.700 -0.078 0.000 0.979 97 I N -1.832 118.835 120.570 0.161 0.000 3.976 97 I HA 0.479 4.649 4.170 0.000 0.000 0.337 97 I C -0.641 175.629 176.117 0.255 0.000 1.359 97 I CA -0.010 61.391 61.300 0.169 0.000 1.098 97 I CB -0.013 38.075 38.000 0.147 0.000 1.027 97 I HN 0.098 nan 8.210 nan 0.000 0.394 98 Y N 0.588 120.935 120.300 0.079 0.000 2.452 98 Y HA 0.325 4.875 4.550 0.000 0.000 0.323 98 Y C -0.568 175.342 175.900 0.016 0.000 1.244 98 Y CA -1.182 56.970 58.100 0.087 0.000 1.158 98 Y CB 0.698 39.255 38.460 0.163 0.000 1.332 98 Y HN 0.010 nan 8.280 nan 0.000 0.456 99 N N 2.158 120.793 118.700 -0.109 0.000 2.226 99 N HA 0.166 4.906 4.740 0.000 0.000 0.232 99 N C -0.373 175.228 175.510 0.151 0.000 1.255 99 N CA 1.149 54.194 53.050 -0.009 0.000 0.855 99 N CB 0.529 38.957 38.487 -0.098 0.000 1.095 99 N HN 0.747 nan 8.380 nan 0.000 0.444 100 A N 2.342 125.173 122.820 0.018 0.000 2.454 100 A HA 0.238 4.558 4.320 0.000 0.000 0.260 100 A C 0.543 178.123 177.584 -0.007 0.000 1.106 100 A CA -0.233 51.799 52.037 -0.008 0.000 0.780 100 A CB -0.244 18.747 19.000 -0.016 0.000 1.044 100 A HN 0.617 nan 8.150 nan 0.000 0.498 101 I N 4.365 124.912 120.570 -0.040 0.000 2.308 101 I HA 0.072 4.242 4.170 0.000 0.000 0.293 101 I C -0.001 176.025 176.117 -0.152 0.000 1.078 101 I CA -0.330 60.874 61.300 -0.160 0.000 1.292 101 I CB 0.703 38.540 38.000 -0.273 0.000 1.423 101 I HN 0.339 nan 8.210 nan 0.000 0.493 102 V N 7.254 127.013 119.914 -0.259 0.000 2.872 102 V HA -0.124 3.996 4.120 0.000 0.000 0.307 102 V C 1.413 177.379 176.094 -0.212 0.000 1.072 102 V CA -0.131 61.992 62.300 -0.295 0.000 1.148 102 V CB 0.479 31.927 31.823 -0.626 0.000 0.954 102 V HN 0.892 nan 8.190 nan 0.000 0.490 103 W N 2.787 124.069 121.300 -0.030 0.000 2.290 103 W HA -0.313 4.347 4.660 0.000 0.000 0.318 103 W C 1.558 177.981 176.519 -0.160 0.000 1.248 103 W CA 1.737 59.097 57.345 0.026 0.000 1.263 103 W CB -1.137 28.463 29.460 0.235 0.000 1.147 103 W HN 0.704 nan 8.180 nan 0.000 0.494 104 Q N 0.892 120.307 119.800 -0.643 0.000 2.135 104 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 104 Q C 1.586 177.277 176.000 -0.516 0.000 0.981 104 Q CA 1.208 56.560 55.803 -0.751 0.000 0.856 104 Q CB -0.774 27.390 28.738 -0.958 0.000 0.902 104 Q HN 0.181 nan 8.270 nan 0.000 0.425 105 C N 3.141 122.173 119.300 -0.446 0.000 2.067 105 C HA -0.081 4.379 4.460 0.000 0.000 0.408 105 C C 1.367 176.112 174.990 -0.409 0.000 1.539 105 C CA -0.255 58.508 59.018 -0.426 0.000 1.434 105 C CB -0.517 26.911 27.740 -0.519 0.000 2.621 105 C HN 0.327 nan 8.230 nan 0.000 0.610 106 R N 4.981 125.279 120.500 -0.336 0.000 2.328 106 R HA -0.037 4.303 4.340 0.000 0.000 0.206 106 R C 2.266 178.356 176.300 -0.351 0.000 0.990 106 R CA 0.200 56.130 56.100 -0.283 0.000 1.085 106 R CB -0.617 29.565 30.300 -0.197 0.000 0.998 106 R HN 0.838 nan 8.270 nan 0.000 0.484 107 R N 0.991 121.107 120.500 -0.640 0.000 2.073 107 R HA -0.101 4.239 4.340 0.000 0.000 0.234 107 R C 0.948 177.013 176.300 -0.391 0.000 1.134 107 R CA 2.106 57.773 56.100 -0.722 0.000 0.952 107 R CB -1.189 28.064 30.300 -1.745 0.000 0.850 107 R HN 0.092 nan 8.270 nan 0.000 0.433 108 T N -0.994 113.344 114.554 -0.359 0.000 3.320 108 T HA 0.165 4.515 4.350 0.000 0.000 0.262 108 T C 1.846 176.494 174.700 -0.086 0.000 1.187 108 T CA 0.653 62.667 62.100 -0.143 0.000 1.038 108 T CB -0.156 68.650 68.868 -0.102 0.000 0.939 108 T HN 0.416 nan 8.240 nan 0.000 0.550 109 A N 1.758 124.500 122.820 -0.129 0.000 1.917 109 A HA -0.168 4.152 4.320 0.000 0.000 0.219 109 A C 2.389 179.953 177.584 -0.034 0.000 1.182 109 A CA 1.823 53.797 52.037 -0.105 0.000 0.633 109 A CB -0.678 18.147 19.000 -0.292 0.000 0.819 109 A HN 0.493 nan 8.150 nan 0.000 0.448 110 E N 0.149 120.318 120.200 -0.051 0.000 2.047 110 E HA -0.115 4.235 4.350 0.000 0.000 0.191 110 E C 1.825 178.208 176.600 -0.361 0.000 0.987 110 E CA 1.232 57.551 56.400 -0.135 0.000 0.799 110 E CB -0.386 29.261 29.700 -0.088 0.000 0.752 110 E HN 0.651 nan 8.360 nan 0.000 0.449 111 I N -0.102 120.349 120.570 -0.199 0.000 2.151 111 I HA -0.417 3.753 4.170 0.000 0.000 0.243 111 I C 2.384 178.454 176.117 -0.079 0.000 1.080 111 I CA 1.155 62.370 61.300 -0.142 0.000 1.339 111 I CB -0.575 37.433 38.000 0.014 0.000 1.039 111 I HN 0.220 nan 8.210 nan 0.000 0.409 112 C N 0.694 119.983 119.300 -0.019 0.000 2.403 112 C HA -0.159 4.301 4.460 0.000 0.000 0.277 112 C C 2.749 177.782 174.990 0.071 0.000 1.248 112 C CA 0.778 59.828 59.018 0.054 0.000 1.762 112 C CB -1.075 26.713 27.740 0.081 0.000 2.014 112 C HN 0.493 nan 8.230 nan 0.000 0.486 113 E N 0.062 120.272 120.200 0.016 0.000 2.118 113 E HA -0.166 4.184 4.350 0.000 0.000 0.195 113 E C 1.826 178.530 176.600 0.172 0.000 0.992 113 E CA 1.370 57.820 56.400 0.083 0.000 0.804 113 E CB -0.436 29.305 29.700 0.068 0.000 0.741 113 E HN 0.721 nan 8.360 nan 0.000 0.458 114 H N 0.858 119.993 119.070 0.108 0.000 2.261 114 H HA -0.004 4.552 4.556 0.000 0.000 0.301 114 H C 2.452 177.826 175.328 0.077 0.000 1.067 114 H CA 0.728 56.826 56.048 0.082 0.000 1.297 114 H CB -0.853 28.951 29.762 0.070 0.000 1.377 114 H HN 0.056 nan 8.280 nan 0.000 0.492 115 L N 0.623 121.985 121.223 0.232 0.000 2.082 115 L HA -0.376 3.964 4.340 0.000 0.000 0.223 115 L C 2.598 179.549 176.870 0.136 0.000 1.086 115 L CA 2.315 57.248 54.840 0.155 0.000 0.793 115 L CB -0.894 41.244 42.059 0.130 0.000 0.896 115 L HN 0.175 nan 8.230 nan 0.000 0.441 116 K N 0.040 120.525 120.400 0.141 0.000 1.987 116 K HA -0.245 4.075 4.320 0.000 0.000 0.216 116 K C 2.055 178.720 176.600 0.109 0.000 1.051 116 K CA 2.059 58.419 56.287 0.122 0.000 0.942 116 K CB -0.784 31.796 32.500 0.132 0.000 0.722 116 K HN 0.618 nan 8.250 nan 0.000 0.444 117 R N 1.395 121.971 120.500 0.126 0.000 2.133 117 R HA -0.178 4.162 4.340 0.000 0.000 0.247 117 R C 1.129 177.471 176.300 0.069 0.000 1.151 117 R CA 2.595 58.754 56.100 0.099 0.000 0.971 117 R CB -0.787 29.583 30.300 0.117 0.000 0.866 117 R HN 0.393 nan 8.270 nan 0.000 0.447 118 D N 0.226 120.671 120.400 0.075 0.000 2.324 118 D HA 0.166 4.806 4.640 0.000 0.000 0.235 118 D C 0.358 176.687 176.300 0.048 0.000 1.095 118 D CA 0.826 54.854 54.000 0.047 0.000 0.871 118 D CB 0.417 41.239 40.800 0.037 0.000 0.906 118 D HN 0.534 nan 8.370 nan 0.000 0.522 119 G N 1.102 109.939 108.800 0.061 0.000 2.352 119 G HA2 -0.254 3.706 3.960 0.000 0.000 0.283 119 G HA3 -0.254 3.706 3.960 0.000 0.000 0.283 119 G C 0.329 175.273 174.900 0.073 0.000 0.946 119 G CA -0.063 45.074 45.100 0.062 0.000 1.317 119 G HN 0.343 nan 8.290 nan 0.000 0.478 120 L N 0.064 121.344 121.223 0.094 0.000 2.693 120 L HA 0.307 4.647 4.340 0.000 0.000 0.235 120 L C 2.053 178.998 176.870 0.124 0.000 1.127 120 L CA 0.876 55.796 54.840 0.134 0.000 0.914 120 L CB 0.160 42.318 42.059 0.164 0.000 1.193 120 L HN 0.609 nan 8.230 nan 0.000 0.502 121 E N 1.410 121.661 120.200 0.085 0.000 2.164 121 E HA -0.369 3.981 4.350 0.000 0.000 0.233 121 E C 1.220 177.846 176.600 0.043 0.000 1.073 121 E CA 2.838 59.273 56.400 0.057 0.000 0.941 121 E CB 0.081 29.811 29.700 0.050 0.000 0.820 121 E HN 0.644 nan 8.360 nan 0.000 0.486 122 D N -0.637 119.799 120.400 0.060 0.000 2.075 122 D HA -0.191 4.449 4.640 0.000 0.000 0.196 122 D C 1.834 178.177 176.300 0.072 0.000 0.985 122 D CA 1.393 55.424 54.000 0.052 0.000 0.834 122 D CB -0.935 39.897 40.800 0.053 0.000 0.987 122 D HN 0.322 nan 8.370 nan 0.000 0.452 123 Y N 1.770 122.073 120.300 0.005 0.000 2.029 123 Y HA -0.322 4.228 4.550 0.000 0.000 0.269 123 Y C 2.031 177.936 175.900 0.008 0.000 1.201 123 Y CA 1.463 59.567 58.100 0.007 0.000 1.115 123 Y CB -0.509 37.956 38.460 0.009 0.000 0.945 123 Y HN -0.086 nan 8.280 nan 0.000 0.497 124 I N 0.502 121.020 120.570 -0.088 0.000 2.053 124 I HA -0.399 3.771 4.170 0.000 0.000 0.236 124 I C 2.631 178.621 176.117 -0.212 0.000 1.038 124 I CA 2.349 63.539 61.300 -0.182 0.000 1.304 124 I CB -1.588 36.380 38.000 -0.054 0.000 1.023 124 I HN 0.315 nan 8.210 nan 0.000 0.395 125 R N 1.033 121.459 120.500 -0.122 0.000 2.119 125 R HA -0.196 4.144 4.340 0.000 0.000 0.246 125 R C 2.329 178.571 176.300 -0.096 0.000 1.146 125 R CA 2.430 58.464 56.100 -0.110 0.000 0.962 125 R CB -0.180 30.082 30.300 -0.063 0.000 0.863 125 R HN 0.340 nan 8.270 nan 0.000 0.442 126 S N 0.262 115.901 115.700 -0.103 0.000 2.402 126 S HA -0.055 4.415 4.470 0.000 0.000 0.229 126 S C 1.171 175.760 174.600 -0.020 0.000 1.021 126 S CA 1.597 59.761 58.200 -0.060 0.000 0.974 126 S CB -0.194 62.978 63.200 -0.047 0.000 0.800 126 S HN 0.585 nan 8.310 nan 0.000 0.484 127 N N 0.591 119.166 118.700 -0.208 0.000 2.454 127 N HA 0.013 4.753 4.740 0.000 0.000 0.177 127 N C 1.799 177.206 175.510 -0.171 0.000 1.049 127 N CA 1.145 54.117 53.050 -0.130 0.000 0.887 127 N CB -0.338 37.941 38.487 -0.346 0.000 1.095 127 N HN 0.495 nan 8.380 nan 0.000 0.446 128 T N -3.410 111.019 114.554 -0.208 0.000 2.976 128 T HA 0.281 4.631 4.350 0.000 0.000 0.257 128 T C 1.744 176.337 174.700 -0.179 0.000 1.051 128 T CA 0.761 62.753 62.100 -0.181 0.000 1.141 128 T CB -0.179 68.565 68.868 -0.206 0.000 0.881 128 T HN 0.268 nan 8.240 nan 0.000 0.461 129 G N 0.938 109.644 108.800 -0.157 0.000 2.176 129 G HA2 -0.149 3.811 3.960 0.000 0.000 0.253 129 G HA3 -0.149 3.811 3.960 0.000 0.000 0.253 129 G C -0.213 174.578 174.900 -0.182 0.000 0.979 129 G CA 0.097 45.125 45.100 -0.119 0.000 0.641 129 G HN 0.537 nan 8.290 nan 0.000 0.530 130 L N 0.025 121.075 121.223 -0.288 0.000 2.375 130 L HA 0.843 5.183 4.340 0.000 0.000 0.268 130 L C 0.966 177.640 176.870 -0.326 0.000 1.058 130 L CA -1.055 53.501 54.840 -0.475 0.000 0.803 130 L CB 1.436 43.030 42.059 -0.775 0.000 1.212 130 L HN 0.076 nan 8.230 nan 0.000 0.451 131 V N 2.298 121.997 119.914 -0.360 0.000 3.109 131 V HA 0.461 4.581 4.120 0.000 0.000 0.317 131 V C -0.015 176.050 176.094 -0.048 0.000 1.074 131 V CA -0.811 61.328 62.300 -0.269 0.000 1.033 131 V CB 1.989 33.423 31.823 -0.649 0.000 1.111 131 V HN 0.481 nan 8.190 nan 0.000 0.458 132 I N 3.530 124.095 120.570 -0.008 0.000 2.308 132 I HA 0.390 4.560 4.170 0.000 0.000 0.293 132 I C -0.587 175.643 176.117 0.187 0.000 1.078 132 I CA 0.280 61.651 61.300 0.119 0.000 1.292 132 I CB 0.428 38.491 38.000 0.105 0.000 1.423 132 I HN 0.683 nan 8.210 nan 0.000 0.493 133 D N 7.292 127.859 120.400 0.280 0.000 2.654 133 D HA 0.308 4.948 4.640 0.000 0.000 0.231 133 D C -2.141 174.226 176.300 0.112 0.000 1.239 133 D CA -1.118 53.012 54.000 0.217 0.000 0.790 133 D CB 2.781 43.749 40.800 0.280 0.000 1.480 133 D HN 0.067 nan 8.370 nan 0.000 0.442 134 P HA -0.130 nan 4.420 nan 0.000 0.225 134 P C 1.012 178.280 177.300 -0.052 0.000 1.148 134 P CA 0.566 63.647 63.100 -0.033 0.000 0.779 134 P CB 0.019 31.657 31.700 -0.103 0.000 0.780 135 Y N 1.427 121.560 120.300 -0.279 0.000 2.081 135 Y HA -0.172 4.378 4.550 0.000 0.000 0.280 135 Y C 0.752 176.364 175.900 -0.479 0.000 1.163 135 Y CA 0.460 58.281 58.100 -0.467 0.000 1.135 135 Y CB -1.477 36.584 38.460 -0.665 0.000 0.970 135 Y HN -0.199 nan 8.280 nan 0.000 0.498 136 F N -0.485 119.549 119.950 0.139 0.000 2.382 136 F HA 0.286 4.813 4.527 0.000 0.000 0.331 136 F C 1.930 177.745 175.800 0.025 0.000 1.121 136 F CA 0.119 58.108 58.000 -0.018 0.000 1.183 136 F CB -0.021 38.920 39.000 -0.098 0.000 1.207 136 F HN -0.309 nan 8.300 nan 0.000 0.555 137 S N 1.738 117.574 115.700 0.227 0.000 2.378 137 S HA -0.239 4.231 4.470 0.000 0.000 0.229 137 S C 2.302 176.938 174.600 0.060 0.000 1.052 137 S CA 1.861 60.158 58.200 0.163 0.000 1.084 137 S CB -0.923 62.415 63.200 0.231 0.000 0.950 137 S HN 1.017 nan 8.310 nan 0.000 0.440 138 G N 1.591 110.417 108.800 0.043 0.000 2.777 138 G HA2 -0.372 3.588 3.960 0.000 0.000 0.217 138 G HA3 -0.372 3.588 3.960 0.000 0.000 0.217 138 G C 1.561 176.448 174.900 -0.021 0.000 1.295 138 G CA 2.618 47.697 45.100 -0.034 0.000 0.800 138 G HN 0.600 nan 8.290 nan 0.000 0.637 139 T N 0.464 115.036 114.554 0.031 0.000 2.635 139 T HA -0.331 4.019 4.350 0.000 0.000 0.265 139 T C 2.069 176.786 174.700 0.028 0.000 1.058 139 T CA 2.028 64.149 62.100 0.035 0.000 1.162 139 T CB -0.513 68.377 68.868 0.036 0.000 0.859 139 T HN 0.438 nan 8.240 nan 0.000 0.449 140 K N 0.572 120.967 120.400 -0.009 0.000 2.001 140 K HA -0.141 4.179 4.320 0.000 0.000 0.223 140 K C 2.423 179.040 176.600 0.029 0.000 1.055 140 K CA 1.939 58.203 56.287 -0.038 0.000 0.965 140 K CB -1.049 31.436 32.500 -0.025 0.000 0.730 140 K HN 0.188 nan 8.250 nan 0.000 0.449 141 V N 1.654 121.564 119.914 -0.007 0.000 2.233 141 V HA -0.402 3.718 4.120 0.000 0.000 0.252 141 V C 2.423 178.511 176.094 -0.010 0.000 1.063 141 V CA 2.469 64.744 62.300 -0.042 0.000 1.032 141 V CB -0.580 31.076 31.823 -0.278 0.000 0.645 141 V HN 0.476 nan 8.190 nan 0.000 0.446 142 K N -1.193 119.191 120.400 -0.027 0.000 2.020 142 K HA -0.309 4.011 4.320 0.000 0.000 0.212 142 K C 2.058 178.675 176.600 0.028 0.000 1.050 142 K CA 2.451 58.730 56.287 -0.014 0.000 0.929 142 K CB -0.602 31.892 32.500 -0.010 0.000 0.714 142 K HN 0.585 nan 8.250 nan 0.000 0.443 143 W N 1.779 123.011 121.300 -0.113 0.000 2.304 143 W HA -0.264 4.396 4.660 0.000 0.000 0.315 143 W C 1.649 178.081 176.519 -0.145 0.000 1.233 143 W CA 2.119 59.383 57.345 -0.135 0.000 1.261 143 W CB -0.116 29.217 29.460 -0.213 0.000 1.150 143 W HN 0.067 nan 8.180 nan 0.000 0.494 144 I N -0.200 120.553 120.570 0.305 0.000 2.099 144 I HA -0.349 3.821 4.170 0.000 0.000 0.239 144 I C 2.413 178.492 176.117 -0.064 0.000 1.066 144 I CA 1.114 62.493 61.300 0.132 0.000 1.324 144 I CB -1.311 36.768 38.000 0.132 0.000 1.037 144 I HN 0.048 nan 8.210 nan 0.000 0.401 145 L N 1.016 122.216 121.223 -0.039 0.000 1.976 145 L HA -0.329 4.011 4.340 0.000 0.000 0.223 145 L C 2.292 179.089 176.870 -0.123 0.000 1.081 145 L CA 2.106 56.906 54.840 -0.068 0.000 0.784 145 L CB -1.440 40.578 42.059 -0.068 0.000 0.896 145 L HN 0.274 nan 8.230 nan 0.000 0.438 146 D N -1.713 118.592 120.400 -0.159 0.000 2.133 146 D HA -0.273 4.367 4.640 0.000 0.000 0.192 146 D C 2.162 178.286 176.300 -0.293 0.000 1.001 146 D CA 1.917 55.792 54.000 -0.208 0.000 0.844 146 D CB -0.190 40.468 40.800 -0.235 0.000 0.944 146 D HN 0.664 nan 8.370 nan 0.000 0.447 147 H N -0.580 118.132 119.070 -0.598 0.000 2.529 147 H HA 0.090 4.646 4.556 0.000 0.000 0.277 147 H C 0.238 175.389 175.328 -0.295 0.000 0.999 147 H CA 0.499 56.168 56.048 -0.633 0.000 1.256 147 H CB 0.340 29.313 29.762 -1.315 0.000 1.402 147 H HN -0.013 nan 8.280 nan 0.000 0.566 148 V N 0.087 119.889 119.914 -0.187 0.000 2.350 148 V HA 0.287 4.407 4.120 0.000 0.000 0.285 148 V C 0.820 176.847 176.094 -0.112 0.000 1.014 148 V CA -0.789 61.432 62.300 -0.131 0.000 0.831 148 V CB 1.446 33.309 31.823 0.066 0.000 1.000 148 V HN 0.269 nan 8.190 nan 0.000 0.433 149 E N 5.287 125.407 120.200 -0.134 0.000 2.843 149 E HA -0.305 4.045 4.350 0.000 0.000 0.230 149 E C 1.747 178.307 176.600 -0.067 0.000 0.862 149 E CA 2.844 59.188 56.400 -0.093 0.000 1.153 149 E CB -1.092 28.567 29.700 -0.067 0.000 1.246 149 E HN 1.049 nan 8.360 nan 0.000 0.482 150 G N -0.321 108.452 108.800 -0.045 0.000 2.598 150 G HA2 -0.123 3.837 3.960 0.000 0.000 0.215 150 G HA3 -0.123 3.837 3.960 0.000 0.000 0.215 150 G C 1.457 176.335 174.900 -0.037 0.000 1.131 150 G CA 1.847 46.925 45.100 -0.036 0.000 0.785 150 G HN 0.472 nan 8.290 nan 0.000 0.539 151 S N 1.493 117.171 115.700 -0.037 0.000 2.369 151 S HA -0.447 4.023 4.470 0.000 0.000 0.299 151 S C 2.062 176.634 174.600 -0.047 0.000 1.123 151 S CA 1.819 59.997 58.200 -0.036 0.000 1.430 151 S CB -0.791 62.387 63.200 -0.037 0.000 1.297 151 S HN 0.450 nan 8.310 nan 0.000 0.463 152 R N 1.005 121.473 120.500 -0.053 0.000 2.168 152 R HA -0.191 4.149 4.340 0.000 0.000 0.242 152 R C 2.678 178.947 176.300 -0.050 0.000 1.123 152 R CA 2.094 58.160 56.100 -0.056 0.000 0.928 152 R CB -0.491 29.776 30.300 -0.055 0.000 0.873 152 R HN 0.554 nan 8.270 nan 0.000 0.434 153 E N 0.458 120.633 120.200 -0.043 0.000 2.019 153 E HA -0.240 4.110 4.350 0.000 0.000 0.208 153 E C 1.953 178.531 176.600 -0.037 0.000 1.030 153 E CA 1.974 58.352 56.400 -0.036 0.000 0.856 153 E CB -0.289 29.393 29.700 -0.030 0.000 0.781 153 E HN 0.377 nan 8.360 nan 0.000 0.471 154 R N 0.461 120.940 120.500 -0.035 0.000 2.174 154 R HA -0.199 4.141 4.340 0.000 0.000 0.253 154 R C 2.346 178.615 176.300 -0.052 0.000 1.165 154 R CA 1.574 57.653 56.100 -0.036 0.000 0.984 154 R CB -0.657 29.625 30.300 -0.031 0.000 0.873 154 R HN 0.170 nan 8.270 nan 0.000 0.456 155 A N 2.032 124.815 122.820 -0.062 0.000 1.858 155 A HA -0.164 4.156 4.320 0.000 0.000 0.216 155 A C 2.183 179.724 177.584 -0.071 0.000 1.190 155 A CA 1.320 53.308 52.037 -0.082 0.000 0.617 155 A CB -0.369 18.580 19.000 -0.085 0.000 0.827 155 A HN 0.265 nan 8.150 nan 0.000 0.443 156 R N -0.484 119.982 120.500 -0.056 0.000 2.096 156 R HA -0.067 4.273 4.340 0.000 0.000 0.235 156 R C 1.983 178.261 176.300 -0.035 0.000 1.127 156 R CA 1.226 57.300 56.100 -0.044 0.000 0.968 156 R CB -0.406 29.872 30.300 -0.036 0.000 0.861 156 R HN 0.472 nan 8.270 nan 0.000 0.440 157 R N 0.406 120.886 120.500 -0.034 0.000 2.316 157 R HA 0.006 4.346 4.340 0.000 0.000 0.202 157 R C 0.844 177.126 176.300 -0.030 0.000 1.029 157 R CA 0.674 56.759 56.100 -0.025 0.000 1.018 157 R CB -0.062 30.226 30.300 -0.020 0.000 0.888 157 R HN 0.438 nan 8.270 nan 0.000 0.471 158 G N 2.379 111.151 108.800 -0.048 0.000 2.295 158 G HA2 -0.283 3.677 3.960 0.000 0.000 0.287 158 G HA3 -0.283 3.677 3.960 0.000 0.000 0.287 158 G C 0.337 175.195 174.900 -0.069 0.000 1.055 158 G CA 0.643 45.704 45.100 -0.065 0.000 0.922 158 G HN 0.570 nan 8.290 nan 0.000 0.503 159 E N -1.178 118.981 120.200 -0.067 0.000 2.472 159 E HA 0.294 4.644 4.350 0.000 0.000 0.196 159 E C 1.024 177.562 176.600 -0.102 0.000 1.033 159 E CA -0.119 56.250 56.400 -0.053 0.000 0.886 159 E CB 0.736 30.423 29.700 -0.022 0.000 0.944 159 E HN 0.531 nan 8.360 nan 0.000 0.492 160 L N 1.770 122.901 121.223 -0.153 0.000 2.325 160 L HA 0.504 4.844 4.340 0.000 0.000 0.278 160 L C -0.503 176.135 176.870 -0.387 0.000 1.023 160 L CA -0.765 53.931 54.840 -0.239 0.000 0.811 160 L CB 1.761 43.726 42.059 -0.157 0.000 1.249 160 L HN 0.033 nan 8.230 nan 0.000 0.431 161 L N 2.883 123.694 121.223 -0.687 0.000 2.385 161 L HA 0.471 4.811 4.340 0.000 0.000 0.273 161 L C -0.985 175.265 176.870 -1.033 0.000 0.990 161 L CA -0.530 53.702 54.840 -1.013 0.000 0.821 161 L CB 2.532 43.550 42.059 -1.736 0.000 1.279 161 L HN 0.387 nan 8.230 nan 0.000 0.412 162 F N 2.450 121.996 119.950 -0.673 0.000 2.470 162 F HA 0.889 5.416 4.527 0.000 0.000 0.329 162 F C 0.116 175.792 175.800 -0.206 0.000 1.072 162 F CA -0.394 57.353 58.000 -0.422 0.000 0.989 162 F CB 1.953 40.805 39.000 -0.247 0.000 1.193 162 F HN 0.379 nan 8.300 nan 0.000 0.481 163 G N 1.775 109.514 108.800 -1.768 0.000 2.489 163 G HA2 0.474 4.434 3.960 0.000 0.000 0.291 163 G HA3 0.474 4.434 3.960 0.000 0.000 0.291 163 G C -1.478 172.973 174.900 -0.749 0.000 1.487 163 G CA -0.390 44.023 45.100 -1.145 0.000 0.795 163 G HN 0.865 nan 8.290 nan 0.000 0.513 164 T N -1.527 112.816 114.554 -0.353 0.000 2.910 164 T HA 0.557 4.907 4.350 0.000 0.000 0.279 164 T C 1.682 176.405 174.700 0.039 0.000 0.989 164 T CA 0.040 62.088 62.100 -0.087 0.000 0.968 164 T CB 1.310 70.183 68.868 0.007 0.000 1.135 164 T HN 0.650 nan 8.240 nan 0.000 0.562 165 V N 2.200 122.162 119.914 0.079 0.000 2.222 165 V HA -0.308 3.812 4.120 0.000 0.000 0.252 165 V C 2.797 178.980 176.094 0.149 0.000 1.060 165 V CA 2.650 65.034 62.300 0.140 0.000 1.027 165 V CB -1.167 30.747 31.823 0.153 0.000 0.644 165 V HN 1.089 nan 8.190 nan 0.000 0.448 166 D N -0.083 120.358 120.400 0.069 0.000 2.127 166 D HA -0.254 4.386 4.640 0.000 0.000 0.190 166 D C 1.926 178.247 176.300 0.035 0.000 1.000 166 D CA 2.408 56.420 54.000 0.020 0.000 0.839 166 D CB -1.310 39.455 40.800 -0.058 0.000 0.955 166 D HN 0.464 nan 8.370 nan 0.000 0.446 167 T N 0.077 114.653 114.554 0.036 0.000 2.624 167 T HA -0.236 4.114 4.350 0.000 0.000 0.268 167 T C 1.495 176.322 174.700 0.213 0.000 1.041 167 T CA 1.769 63.918 62.100 0.081 0.000 1.159 167 T CB -0.808 68.079 68.868 0.032 0.000 0.863 167 T HN 0.444 nan 8.240 nan 0.000 0.434 168 W N 1.652 122.930 121.300 -0.037 0.000 2.353 168 W HA -0.115 4.545 4.660 0.000 0.000 0.319 168 W C 1.933 178.351 176.519 -0.169 0.000 1.207 168 W CA 0.877 58.069 57.345 -0.257 0.000 1.291 168 W CB -0.590 28.674 29.460 -0.327 0.000 1.159 168 W HN 0.206 nan 8.180 nan 0.000 0.478 169 L N 0.516 121.720 121.223 -0.030 0.000 2.013 169 L HA -0.304 4.036 4.340 0.000 0.000 0.212 169 L C 2.529 179.335 176.870 -0.107 0.000 1.073 169 L CA 1.769 56.568 54.840 -0.069 0.000 0.753 169 L CB -0.902 41.231 42.059 0.122 0.000 0.890 169 L HN 0.045 nan 8.230 nan 0.000 0.432 170 I N -1.773 118.786 120.570 -0.019 0.000 2.163 170 I HA -0.296 3.874 4.170 0.000 0.000 0.240 170 I C 2.243 178.361 176.117 0.000 0.000 1.081 170 I CA 1.423 62.727 61.300 0.006 0.000 1.353 170 I CB -0.382 37.631 38.000 0.022 0.000 1.054 170 I HN 0.272 nan 8.210 nan 0.000 0.407 171 W N 1.960 123.153 121.300 -0.177 0.000 2.285 171 W HA -0.354 4.306 4.660 0.000 0.000 0.333 171 W C 2.655 178.941 176.519 -0.388 0.000 1.290 171 W CA 1.986 59.223 57.345 -0.180 0.000 1.234 171 W CB -0.472 28.879 29.460 -0.182 0.000 1.154 171 W HN -0.084 nan 8.180 nan 0.000 0.463 172 K N -0.417 119.747 120.400 -0.394 0.000 2.097 172 K HA -0.265 4.055 4.320 0.000 0.000 0.214 172 K C 1.971 178.153 176.600 -0.697 0.000 1.052 172 K CA 2.627 58.326 56.287 -0.979 0.000 0.932 172 K CB -1.145 30.138 32.500 -2.028 0.000 0.716 172 K HN 0.390 nan 8.250 nan 0.000 0.455 173 M N 0.114 119.489 119.600 -0.376 0.000 2.460 173 M HA -0.094 4.386 4.480 0.000 0.000 0.263 173 M C 1.475 177.717 176.300 -0.096 0.000 1.071 173 M CA 1.615 56.885 55.300 -0.051 0.000 1.096 173 M CB -0.234 32.408 32.600 0.071 0.000 1.408 173 M HN 0.152 nan 8.290 nan 0.000 0.463 174 T N -3.316 111.124 114.554 -0.191 0.000 3.182 174 T HA 0.136 4.486 4.350 0.000 0.000 0.277 174 T C 0.160 174.666 174.700 -0.325 0.000 1.013 174 T CA -0.487 61.502 62.100 -0.185 0.000 0.900 174 T CB 0.191 68.990 68.868 -0.115 0.000 1.098 174 T HN 0.405 nan 8.240 nan 0.000 0.543 175 Q N 0.759 120.303 119.800 -0.428 0.000 2.452 175 Q HA -0.207 4.133 4.340 0.000 0.000 0.318 175 Q C 1.132 176.634 176.000 -0.830 0.000 1.386 175 Q CA 0.835 56.313 55.803 -0.542 0.000 0.872 175 Q CB -2.887 25.656 28.738 -0.326 0.000 1.151 175 Q HN 1.358 nan 8.270 nan 0.000 0.417 176 G N 0.895 108.798 108.800 -1.495 0.000 2.212 176 G HA2 -0.424 3.536 3.960 0.000 0.000 0.267 176 G HA3 -0.424 3.536 3.960 0.000 0.000 0.267 176 G C 0.881 175.285 174.900 -0.827 0.000 1.002 176 G CA 1.144 44.816 45.100 -2.379 0.000 0.729 176 G HN 0.753 nan 8.290 nan 0.000 0.517 177 R N -1.151 119.049 120.500 -0.500 0.000 2.276 177 R HA 0.370 4.710 4.340 0.000 0.000 0.196 177 R C 0.107 176.381 176.300 -0.042 0.000 0.961 177 R CA 0.706 56.689 56.100 -0.196 0.000 1.024 177 R CB 0.365 30.581 30.300 -0.140 0.000 0.940 177 R HN 0.426 nan 8.270 nan 0.000 0.480 178 V N 1.873 121.786 119.914 -0.002 0.000 2.482 178 V HA 0.159 4.279 4.120 0.000 0.000 0.295 178 V C -1.565 174.776 176.094 0.411 0.000 1.026 178 V CA -0.977 61.424 62.300 0.168 0.000 0.856 178 V CB 1.255 33.144 31.823 0.109 0.000 1.001 178 V HN 0.320 nan 8.190 nan 0.000 0.424 179 H N 4.496 123.742 119.070 0.292 0.000 2.539 179 H HA 0.729 5.285 4.556 0.000 0.000 0.247 179 H C -0.777 174.652 175.328 0.167 0.000 1.363 179 H CA -0.257 55.977 56.048 0.309 0.000 1.371 179 H CB 1.217 31.183 29.762 0.340 0.000 1.438 179 H HN 0.602 nan 8.280 nan 0.000 0.523 180 V N 1.936 121.794 119.914 -0.094 0.000 3.182 180 V HA 0.803 4.923 4.120 0.000 0.000 0.308 180 V C -1.073 174.907 176.094 -0.191 0.000 1.240 180 V CA -0.186 62.012 62.300 -0.170 0.000 1.063 180 V CB 1.978 33.754 31.823 -0.078 0.000 1.076 180 V HN 0.623 nan 8.190 nan 0.000 0.446 181 T N 0.563 114.996 114.554 -0.202 0.000 2.838 181 T HA 0.534 4.884 4.350 0.000 0.000 0.292 181 T C -1.606 172.893 174.700 -0.334 0.000 1.113 181 T CA 0.069 62.032 62.100 -0.229 0.000 1.008 181 T CB 1.744 70.528 68.868 -0.141 0.000 1.259 181 T HN 1.293 nan 8.240 nan 0.000 0.520 182 D N -0.072 120.119 120.400 -0.349 0.000 2.494 182 D HA 0.252 4.892 4.640 0.000 0.000 0.259 182 D C 0.627 176.635 176.300 -0.487 0.000 1.109 182 D CA -0.460 53.297 54.000 -0.405 0.000 1.040 182 D CB 0.457 41.112 40.800 -0.242 0.000 1.175 182 D HN 0.523 nan 8.370 nan 0.000 0.584 183 Y N -0.059 120.087 120.300 -0.258 0.000 2.089 183 Y HA -0.202 4.348 4.550 0.000 0.000 0.282 183 Y C 2.946 178.644 175.900 -0.337 0.000 1.139 183 Y CA 2.393 60.276 58.100 -0.362 0.000 1.123 183 Y CB -1.288 37.043 38.460 -0.215 0.000 0.980 183 Y HN 0.611 nan 8.280 nan 0.000 0.493 184 T N -1.579 112.956 114.554 -0.032 0.000 2.685 184 T HA -0.306 4.044 4.350 0.000 0.000 0.268 184 T C 1.634 176.265 174.700 -0.115 0.000 1.034 184 T CA 2.050 64.104 62.100 -0.076 0.000 1.149 184 T CB -0.988 67.838 68.868 -0.070 0.000 0.860 184 T HN 0.402 nan 8.240 nan 0.000 0.449 185 N N 1.756 120.368 118.700 -0.146 0.000 2.022 185 N HA 0.113 4.853 4.740 0.000 0.000 0.194 185 N C 2.439 177.872 175.510 -0.128 0.000 1.057 185 N CA 1.346 54.324 53.050 -0.120 0.000 0.849 185 N CB -0.624 37.805 38.487 -0.096 0.000 1.044 185 N HN 0.516 nan 8.380 nan 0.000 0.424 186 A N 0.650 123.314 122.820 -0.260 0.000 1.971 186 A HA -0.259 4.061 4.320 0.000 0.000 0.222 186 A C 2.053 179.472 177.584 -0.274 0.000 1.182 186 A CA 2.302 54.122 52.037 -0.362 0.000 0.649 186 A CB -1.121 17.186 19.000 -1.156 0.000 0.818 186 A HN 0.496 nan 8.150 nan 0.000 0.458 187 S N -0.608 114.937 115.700 -0.259 0.000 2.537 187 S HA -0.098 4.372 4.470 0.000 0.000 0.240 187 S C 1.451 176.027 174.600 -0.040 0.000 0.981 187 S CA 0.974 59.145 58.200 -0.048 0.000 0.948 187 S CB -0.246 62.932 63.200 -0.037 0.000 0.759 187 S HN 0.669 nan 8.310 nan 0.000 0.531 188 R N 1.073 121.559 120.500 -0.023 0.000 2.362 188 R HA 0.149 4.489 4.340 0.000 0.000 0.227 188 R C 2.025 178.374 176.300 0.082 0.000 0.905 188 R CA 0.998 57.091 56.100 -0.012 0.000 1.067 188 R CB -0.914 29.392 30.300 0.010 0.000 1.078 188 R HN 0.705 nan 8.270 nan 0.000 0.516 189 T N -1.686 112.947 114.554 0.131 0.000 2.985 189 T HA -0.025 4.325 4.350 0.000 0.000 0.266 189 T C 1.332 176.109 174.700 0.128 0.000 1.076 189 T CA 0.649 62.861 62.100 0.187 0.000 1.135 189 T CB -0.037 69.008 68.868 0.296 0.000 0.890 189 T HN 0.249 nan 8.240 nan 0.000 0.480 190 M N -0.263 119.377 119.600 0.067 0.000 2.879 190 M HA -0.142 4.338 4.480 0.000 0.000 0.210 190 M C -0.478 175.879 176.300 0.094 0.000 0.550 190 M CA 0.562 55.870 55.300 0.012 0.000 0.732 190 M CB -1.415 31.188 32.600 0.006 0.000 2.662 190 M HN 0.464 nan 8.290 nan 0.000 0.516 191 L N -1.145 120.213 121.223 0.225 0.000 3.217 191 L HA 0.378 4.718 4.340 0.000 0.000 0.288 191 L C -0.094 177.121 176.870 0.575 0.000 1.202 191 L CA -0.220 54.804 54.840 0.306 0.000 1.027 191 L CB 0.623 42.806 42.059 0.207 0.000 1.427 191 L HN 0.325 nan 8.230 nan 0.000 0.600 192 F N 1.198 121.292 119.950 0.240 0.000 2.520 192 F HA 0.444 4.971 4.527 0.000 0.000 0.322 192 F C 0.113 175.879 175.800 -0.057 0.000 1.103 192 F CA -0.775 57.252 58.000 0.045 0.000 0.926 192 F CB 1.408 40.318 39.000 -0.150 0.000 1.154 192 F HN -0.174 nan 8.300 nan 0.000 0.453 193 N N 6.617 124.933 118.700 -0.641 0.000 2.406 193 N HA 0.115 4.855 4.740 0.000 0.000 0.251 193 N C 1.070 176.297 175.510 -0.473 0.000 1.069 193 N CA -0.126 52.662 53.050 -0.437 0.000 0.947 193 N CB 0.765 39.073 38.487 -0.299 0.000 1.111 193 N HN 0.860 nan 8.380 nan 0.000 0.497 194 I N 1.132 121.519 120.570 -0.304 0.000 3.334 194 I HA -0.060 4.110 4.170 0.000 0.000 0.282 194 I C 0.657 176.587 176.117 -0.313 0.000 1.313 194 I CA 0.633 61.784 61.300 -0.247 0.000 1.396 194 I CB -0.180 37.714 38.000 -0.177 0.000 1.054 194 I HN 0.421 nan 8.210 nan 0.000 0.495 195 H N 0.140 119.190 119.070 -0.033 0.000 2.393 195 H HA 0.122 4.678 4.556 0.000 0.000 0.301 195 H C 2.110 177.406 175.328 -0.054 0.000 1.019 195 H CA 1.315 57.352 56.048 -0.018 0.000 1.311 195 H CB -0.265 29.458 29.762 -0.065 0.000 1.475 195 H HN 0.201 nan 8.280 nan 0.000 0.572 196 T N 1.214 115.786 114.554 0.029 0.000 2.788 196 T HA -0.060 4.290 4.350 0.000 0.000 0.268 196 T C 0.378 174.996 174.700 -0.137 0.000 1.044 196 T CA 0.822 62.886 62.100 -0.061 0.000 1.139 196 T CB -0.194 68.605 68.868 -0.115 0.000 0.867 196 T HN 0.134 nan 8.240 nan 0.000 0.454 197 L N 1.573 122.626 121.223 -0.284 0.000 3.371 197 L HA -0.063 4.277 4.340 0.000 0.000 0.501 197 L C -0.523 176.014 176.870 -0.556 0.000 1.313 197 L CA 0.686 55.333 54.840 -0.323 0.000 0.898 197 L CB -1.840 40.208 42.059 -0.019 0.000 1.769 197 L HN 0.544 nan 8.230 nan 0.000 0.816 198 D N -1.726 117.959 120.400 -1.191 0.000 2.694 198 D HA 0.294 4.934 4.640 0.000 0.000 0.260 198 D C -0.673 175.098 176.300 -0.881 0.000 1.250 198 D CA -0.527 52.898 54.000 -0.958 0.000 0.763 198 D CB 0.546 41.157 40.800 -0.314 0.000 1.311 198 D HN 0.065 nan 8.370 nan 0.000 0.420 199 W N 1.809 123.053 121.300 -0.093 0.000 2.513 199 W HA 0.062 4.722 4.660 0.000 0.000 0.339 199 W C 0.864 177.355 176.519 -0.047 0.000 1.257 199 W CA -0.076 57.285 57.345 0.028 0.000 1.280 199 W CB 0.305 29.821 29.460 0.093 0.000 1.214 199 W HN 0.172 nan 8.180 nan 0.000 0.567 200 D N 4.077 124.613 120.400 0.227 0.000 2.374 200 D HA -0.025 4.615 4.640 0.000 0.000 0.240 200 D C 0.541 176.948 176.300 0.178 0.000 1.229 200 D CA 0.053 54.137 54.000 0.140 0.000 0.895 200 D CB 0.560 41.416 40.800 0.092 0.000 1.046 200 D HN 0.427 nan 8.370 nan 0.000 0.498 201 D N 3.292 123.780 120.400 0.147 0.000 2.160 201 D HA -0.273 4.367 4.640 0.000 0.000 0.189 201 D C 1.835 178.196 176.300 0.103 0.000 1.003 201 D CA 1.485 55.554 54.000 0.114 0.000 0.846 201 D CB 0.012 40.862 40.800 0.083 0.000 0.949 201 D HN 0.460 nan 8.370 nan 0.000 0.446 202 K N -0.360 120.111 120.400 0.119 0.000 2.089 202 K HA -0.256 4.064 4.320 0.000 0.000 0.210 202 K C 1.953 178.629 176.600 0.127 0.000 1.048 202 K CA 1.359 57.693 56.287 0.078 0.000 0.926 202 K CB -0.076 32.423 32.500 -0.002 0.000 0.714 202 K HN -0.022 nan 8.250 nan 0.000 0.448 203 M N 0.580 120.304 119.600 0.208 0.000 2.073 203 M HA -0.165 4.315 4.480 0.000 0.000 0.258 203 M C 1.987 178.336 176.300 0.081 0.000 1.070 203 M CA 1.577 56.975 55.300 0.162 0.000 1.103 203 M CB -0.794 31.900 32.600 0.157 0.000 1.321 203 M HN 0.136 nan 8.290 nan 0.000 0.405 204 L N -0.709 120.552 121.223 0.062 0.000 2.141 204 L HA -0.105 4.235 4.340 0.000 0.000 0.209 204 L C 2.332 179.198 176.870 -0.005 0.000 1.094 204 L CA 1.382 56.222 54.840 -0.001 0.000 0.763 204 L CB -1.143 40.899 42.059 -0.029 0.000 0.908 204 L HN 0.389 nan 8.230 nan 0.000 0.437 205 E N -0.044 120.166 120.200 0.016 0.000 2.077 205 E HA -0.194 4.156 4.350 0.000 0.000 0.193 205 E C 2.348 178.950 176.600 0.003 0.000 0.989 205 E CA 1.341 57.743 56.400 0.004 0.000 0.800 205 E CB 0.018 29.721 29.700 0.006 0.000 0.746 205 E HN 0.299 nan 8.360 nan 0.000 0.452 206 V N 0.844 120.770 119.914 0.020 0.000 2.358 206 V HA -0.183 3.937 4.120 0.000 0.000 0.246 206 V C 2.197 178.306 176.094 0.025 0.000 1.047 206 V CA 1.308 63.624 62.300 0.027 0.000 1.035 206 V CB -0.099 31.756 31.823 0.054 0.000 0.658 206 V HN 0.253 nan 8.190 nan 0.000 0.452 207 L N -0.626 120.606 121.223 0.014 0.000 2.567 207 L HA 0.247 4.587 4.340 0.000 0.000 0.225 207 L C 0.659 177.513 176.870 -0.025 0.000 1.119 207 L CA 0.514 55.354 54.840 -0.001 0.000 0.871 207 L CB -0.105 41.943 42.059 -0.018 0.000 1.036 207 L HN 0.319 nan 8.230 nan 0.000 0.459 208 D N 1.606 121.988 120.400 -0.030 0.000 3.026 208 D HA -0.169 4.471 4.640 0.000 0.000 0.248 208 D C -0.584 175.672 176.300 -0.072 0.000 1.100 208 D CA 0.522 54.496 54.000 -0.043 0.000 0.855 208 D CB -0.755 40.024 40.800 -0.036 0.000 1.011 208 D HN 0.174 nan 8.370 nan 0.000 0.423 209 I N 1.543 122.058 120.570 -0.091 0.000 2.623 209 I HA 0.192 4.362 4.170 0.000 0.000 0.275 209 I C -2.102 173.927 176.117 -0.147 0.000 1.108 209 I CA -1.663 59.553 61.300 -0.141 0.000 1.120 209 I CB 1.469 39.344 38.000 -0.207 0.000 1.249 209 I HN -0.143 nan 8.210 nan 0.000 0.500 210 P HA -0.143 nan 4.420 nan 0.000 0.247 210 P C 1.058 178.278 177.300 -0.132 0.000 1.115 210 P CA 0.445 63.483 63.100 -0.103 0.000 0.799 210 P CB 0.196 31.840 31.700 -0.092 0.000 0.721 211 R N 3.189 123.620 120.500 -0.114 0.000 2.226 211 R HA -0.257 4.083 4.340 0.000 0.000 0.246 211 R C 1.209 177.441 176.300 -0.113 0.000 1.161 211 R CA 1.664 57.680 56.100 -0.140 0.000 0.997 211 R CB -0.722 29.526 30.300 -0.087 0.000 0.870 211 R HN 0.250 nan 8.270 nan 0.000 0.465 212 E N 1.381 121.534 120.200 -0.078 0.000 2.130 212 E HA -0.196 4.154 4.350 0.000 0.000 0.196 212 E C 1.933 178.490 176.600 -0.072 0.000 0.998 212 E CA 2.363 58.730 56.400 -0.056 0.000 0.806 212 E CB -0.197 29.470 29.700 -0.056 0.000 0.738 212 E HN 0.674 nan 8.360 nan 0.000 0.459 213 M N -0.020 119.515 119.600 -0.110 0.000 2.556 213 M HA 0.179 4.659 4.480 0.000 0.000 0.245 213 M C 0.191 176.489 176.300 -0.004 0.000 1.128 213 M CA 0.291 55.521 55.300 -0.117 0.000 1.069 213 M CB -0.283 32.235 32.600 -0.135 0.000 1.469 213 M HN -0.128 nan 8.290 nan 0.000 0.494 214 L N 0.719 121.905 121.223 -0.062 0.000 2.468 214 L HA 0.609 4.949 4.340 0.000 0.000 0.254 214 L C -2.469 174.490 176.870 0.149 0.000 1.171 214 L CA -2.159 52.641 54.840 -0.068 0.000 0.809 214 L CB -0.633 40.992 42.059 -0.725 0.000 1.155 214 L HN -0.112 nan 8.230 nan 0.000 0.473 215 P HA 0.351 nan 4.420 nan 0.000 0.290 215 P C -1.750 175.634 177.300 0.139 0.000 1.307 215 P CA -0.959 62.012 63.100 -0.215 0.000 0.948 215 P CB 1.133 32.412 31.700 -0.702 0.000 1.312 216 E N -0.174 120.054 120.200 0.047 0.000 2.324 216 E HA 0.288 4.638 4.350 0.000 0.000 0.271 216 E C -0.268 176.339 176.600 0.010 0.000 1.028 216 E CA -0.458 56.001 56.400 0.099 0.000 0.890 216 E CB 0.016 29.766 29.700 0.082 0.000 1.004 216 E HN 0.055 nan 8.360 nan 0.000 0.431 217 V N 4.538 124.434 119.914 -0.029 0.000 2.546 217 V HA 0.350 4.470 4.120 0.000 0.000 0.284 217 V C 0.597 176.475 176.094 -0.361 0.000 1.050 217 V CA -0.369 61.760 62.300 -0.285 0.000 0.981 217 V CB 0.633 32.178 31.823 -0.465 0.000 0.990 217 V HN 0.652 nan 8.190 nan 0.000 0.474 218 R N 2.559 122.766 120.500 -0.488 0.000 2.906 218 R HA 0.580 4.920 4.340 0.000 0.000 0.258 218 R C -0.784 175.264 176.300 -0.420 0.000 1.156 218 R CA -1.168 54.748 56.100 -0.307 0.000 0.996 218 R CB 1.998 32.345 30.300 0.078 0.000 1.259 218 R HN 0.807 nan 8.270 nan 0.000 0.462 219 R N -0.471 120.066 120.500 0.063 0.000 2.459 219 R HA 0.329 4.669 4.340 0.000 0.000 0.281 219 R C 0.386 176.839 176.300 0.255 0.000 1.050 219 R CA -0.419 55.840 56.100 0.265 0.000 1.055 219 R CB 0.796 31.311 30.300 0.357 0.000 1.045 219 R HN 0.481 nan 8.270 nan 0.000 0.495 220 S N 0.779 116.595 115.700 0.193 0.000 2.423 220 S HA -0.201 4.269 4.470 0.000 0.000 0.238 220 S C 1.006 175.698 174.600 0.154 0.000 1.028 220 S CA 1.746 60.011 58.200 0.107 0.000 1.000 220 S CB -0.172 63.013 63.200 -0.025 0.000 0.797 220 S HN 0.734 nan 8.310 nan 0.000 0.487 221 S N 0.981 116.749 115.700 0.114 0.000 2.259 221 S HA 0.409 4.879 4.470 0.000 0.000 0.181 221 S C -0.786 173.791 174.600 -0.038 0.000 1.589 221 S CA -0.818 57.419 58.200 0.062 0.000 1.234 221 S CB 0.188 63.414 63.200 0.044 0.000 1.119 221 S HN 0.511 nan 8.310 nan 0.000 0.458 222 E N 1.975 122.008 120.200 -0.277 0.000 2.433 222 E HA 0.487 4.837 4.350 0.000 0.000 0.278 222 E C -1.585 174.442 176.600 -0.954 0.000 0.976 222 E CA -0.983 55.132 56.400 -0.475 0.000 0.793 222 E CB 1.600 31.131 29.700 -0.280 0.000 1.311 222 E HN 0.230 nan 8.360 nan 0.000 0.460 223 V N 3.668 123.255 119.914 -0.545 0.000 2.405 223 V HA 0.050 4.170 4.120 0.000 0.000 0.264 223 V C -0.192 175.650 176.094 -0.420 0.000 1.048 223 V CA 0.081 62.111 62.300 -0.451 0.000 0.966 223 V CB -0.236 31.483 31.823 -0.174 0.000 1.015 223 V HN 0.626 nan 8.190 nan 0.000 0.477 224 Y N 3.582 123.891 120.300 0.014 0.000 2.503 224 Y HA 0.547 5.097 4.550 0.000 0.000 0.278 224 Y C 1.395 177.304 175.900 0.015 0.000 1.111 224 Y CA 0.381 58.489 58.100 0.013 0.000 1.270 224 Y CB 0.007 38.471 38.460 0.007 0.000 1.063 224 Y HN 0.727 nan 8.280 nan 0.000 0.548 225 G N -0.231 108.646 108.800 0.128 0.000 2.345 225 G HA2 0.425 4.385 3.960 0.000 0.000 0.285 225 G HA3 0.425 4.385 3.960 0.000 0.000 0.285 225 G C -1.883 173.054 174.900 0.061 0.000 1.297 225 G CA -0.972 44.174 45.100 0.078 0.000 0.875 225 G HN 0.131 nan 8.290 nan 0.000 0.506 226 Q N -1.568 118.253 119.800 0.037 0.000 2.605 226 Q HA 0.830 5.170 4.340 0.000 0.000 0.296 226 Q C -0.889 175.120 176.000 0.015 0.000 1.056 226 Q CA -1.005 54.815 55.803 0.028 0.000 0.778 226 Q CB 2.213 30.962 28.738 0.018 0.000 1.497 226 Q HN 0.667 nan 8.270 nan 0.000 0.443 227 T N 0.190 114.753 114.554 0.015 0.000 2.912 227 T HA 0.384 4.734 4.350 0.000 0.000 0.299 227 T C -1.650 173.053 174.700 0.006 0.000 1.052 227 T CA -0.790 61.316 62.100 0.009 0.000 0.996 227 T CB 1.055 69.940 68.868 0.028 0.000 1.070 227 T HN 0.648 nan 8.240 nan 0.000 0.465 228 N N 4.229 122.928 118.700 -0.002 0.000 2.462 228 N HA 0.322 5.062 4.740 0.000 0.000 0.242 228 N C 0.804 176.315 175.510 0.001 0.000 1.010 228 N CA -0.365 52.683 53.050 -0.004 0.000 0.939 228 N CB 0.409 38.889 38.487 -0.012 0.000 1.127 228 N HN 0.677 nan 8.380 nan 0.000 0.509 229 I N 1.016 121.586 120.570 -0.001 0.000 3.877 229 I HA 0.494 4.664 4.170 0.000 0.000 0.332 229 I C 0.679 176.790 176.117 -0.011 0.000 1.525 229 I CA -0.519 60.777 61.300 -0.006 0.000 1.146 229 I CB 0.070 38.063 38.000 -0.012 0.000 1.137 229 I HN 0.596 nan 8.210 nan 0.000 0.424 230 G N 0.802 109.597 108.800 -0.008 0.000 2.698 230 G HA2 0.285 4.245 3.960 0.000 0.000 0.225 230 G HA3 0.285 4.245 3.960 0.000 0.000 0.225 230 G C 0.125 175.020 174.900 -0.007 0.000 1.345 230 G CA -0.338 44.757 45.100 -0.009 0.000 0.871 230 G HN 1.598 nan 8.290 nan 0.000 0.540 231 G N -1.485 107.310 108.800 -0.007 0.000 2.516 231 G HA2 0.331 4.291 3.960 0.000 0.000 0.220 231 G HA3 0.331 4.291 3.960 0.000 0.000 0.220 231 G C 0.354 175.253 174.900 -0.002 0.000 1.165 231 G CA 1.099 46.197 45.100 -0.005 0.000 1.013 231 G HN 2.249 nan 8.290 nan 0.000 0.590 232 K N 1.421 121.821 120.400 0.001 0.000 2.412 232 K HA 0.532 4.852 4.320 0.000 0.000 0.284 232 K C 1.206 177.806 176.600 0.000 0.000 1.046 232 K CA 0.935 57.223 56.287 0.002 0.000 0.999 232 K CB 0.162 32.665 32.500 0.005 0.000 0.941 232 K HN 2.230 nan 8.250 nan 0.000 0.474 233 G N 2.409 111.208 108.800 -0.001 0.000 2.238 233 G HA2 0.290 4.250 3.960 0.000 0.000 0.234 233 G HA3 0.290 4.250 3.960 0.000 0.000 0.234 233 G C 0.891 175.790 174.900 -0.001 0.000 1.181 233 G CA 0.251 45.350 45.100 -0.002 0.000 0.871 233 G HN 1.982 nan 8.290 nan 0.000 0.490 234 G N 0.816 109.615 108.800 -0.003 0.000 2.387 234 G HA2 0.088 4.048 3.960 0.000 0.000 0.270 234 G HA3 0.088 4.048 3.960 0.000 0.000 0.270 234 G C 0.098 174.998 174.900 0.000 0.000 0.957 234 G CA 0.445 45.543 45.100 -0.002 0.000 1.352 234 G HN 1.187 nan 8.290 nan 0.000 0.457 235 T N 2.668 117.222 114.554 0.001 0.000 2.971 235 T HA 0.681 5.031 4.350 0.000 0.000 0.304 235 T C -0.331 174.371 174.700 0.003 0.000 1.038 235 T CA -0.872 61.230 62.100 0.004 0.000 1.007 235 T CB 1.459 70.331 68.868 0.005 0.000 1.055 235 T HN 0.536 nan 8.240 nan 0.000 0.451 236 R N 2.696 123.199 120.500 0.005 0.000 2.628 236 R HA 0.588 4.928 4.340 0.000 0.000 0.288 236 R C -0.947 175.360 176.300 0.010 0.000 0.980 236 R CA -0.754 55.349 56.100 0.006 0.000 0.891 236 R CB 1.747 32.049 30.300 0.003 0.000 1.188 236 R HN 0.603 nan 8.270 nan 0.000 0.450 237 I N 3.836 124.414 120.570 0.013 0.000 2.354 237 I HA 0.328 4.498 4.170 0.000 0.000 0.292 237 I C -2.021 174.110 176.117 0.024 0.000 0.989 237 I CA -2.384 58.926 61.300 0.017 0.000 1.188 237 I CB 1.894 39.904 38.000 0.016 0.000 1.342 237 I HN 0.140 nan 8.210 nan 0.000 0.457 238 P HA 0.197 nan 4.420 nan 0.000 0.271 238 P C -0.612 176.719 177.300 0.051 0.000 1.216 238 P CA 0.142 63.259 63.100 0.029 0.000 0.776 238 P CB 0.674 32.383 31.700 0.016 0.000 0.881 239 I N 2.170 122.790 120.570 0.083 0.000 2.371 239 I HA 0.151 4.321 4.170 0.000 0.000 0.282 239 I C 0.608 176.845 176.117 0.199 0.000 1.031 239 I CA -0.132 61.264 61.300 0.160 0.000 1.180 239 I CB 0.797 38.909 38.000 0.187 0.000 1.336 239 I HN 0.272 nan 8.210 nan 0.000 0.467 240 S N 2.777 118.556 115.700 0.132 0.000 2.711 240 S HA 0.614 5.084 4.470 0.000 0.000 0.247 240 S C 0.158 174.831 174.600 0.122 0.000 1.079 240 S CA -0.621 57.566 58.200 -0.021 0.000 1.050 240 S CB 0.753 63.935 63.200 -0.029 0.000 0.885 240 S HN 0.725 nan 8.310 nan 0.000 0.498 241 G N 0.811 109.877 108.800 0.442 0.000 2.733 241 G HA2 0.641 4.601 3.960 0.000 0.000 0.297 241 G HA3 0.641 4.601 3.960 0.000 0.000 0.297 241 G C -1.654 173.391 174.900 0.240 0.000 1.452 241 G CA -0.682 44.612 45.100 0.324 0.000 0.940 241 G HN 0.345 nan 8.290 nan 0.000 0.547 242 I N 0.495 121.129 120.570 0.107 0.000 2.710 242 I HA 0.662 4.832 4.170 0.000 0.000 0.290 242 I C -0.315 175.752 176.117 -0.083 0.000 1.318 242 I CA -0.677 60.585 61.300 -0.064 0.000 1.045 242 I CB 2.293 40.128 38.000 -0.276 0.000 1.307 242 I HN 0.967 nan 8.210 nan 0.000 0.424 243 A N 3.715 126.484 122.820 -0.086 0.000 2.594 243 A HA 0.767 5.087 4.320 0.000 0.000 0.296 243 A C -0.352 177.187 177.584 -0.076 0.000 1.061 243 A CA -0.344 51.638 52.037 -0.091 0.000 0.689 243 A CB 1.299 20.233 19.000 -0.110 0.000 1.280 243 A HN 0.896 nan 8.150 nan 0.000 0.406 244 G N 1.175 109.928 108.800 -0.079 0.000 2.321 244 G HA2 0.303 4.263 3.960 0.000 0.000 0.237 244 G HA3 0.303 4.263 3.960 0.000 0.000 0.237 244 G C 0.620 175.469 174.900 -0.085 0.000 1.282 244 G CA 0.700 45.750 45.100 -0.083 0.000 0.886 244 G HN 1.018 nan 8.290 nan 0.000 0.528 245 D N 2.039 122.384 120.400 -0.092 0.000 2.154 245 D HA -0.271 4.369 4.640 0.000 0.000 0.190 245 D C 1.887 178.134 176.300 -0.089 0.000 1.003 245 D CA 1.669 55.620 54.000 -0.082 0.000 0.849 245 D CB -0.296 40.449 40.800 -0.092 0.000 0.942 245 D HN 0.366 nan 8.370 nan 0.000 0.446 246 Q N 0.312 120.016 119.800 -0.160 0.000 2.062 246 Q HA -0.210 4.130 4.340 0.000 0.000 0.209 246 Q C 2.417 178.405 176.000 -0.020 0.000 0.996 246 Q CA 1.923 57.656 55.803 -0.116 0.000 0.859 246 Q CB -0.745 27.880 28.738 -0.188 0.000 0.920 246 Q HN 0.552 nan 8.270 nan 0.000 0.415 247 Q N 0.028 119.812 119.800 -0.026 0.000 2.084 247 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 247 Q C 2.021 178.043 176.000 0.036 0.000 0.978 247 Q CA 1.613 57.422 55.803 0.010 0.000 0.844 247 Q CB -0.457 28.268 28.738 -0.022 0.000 0.898 247 Q HN 0.446 nan 8.270 nan 0.000 0.426 248 A N 0.961 123.779 122.820 -0.004 0.000 1.873 248 A HA -0.243 4.077 4.320 0.000 0.000 0.218 248 A C 2.307 179.934 177.584 0.072 0.000 1.193 248 A CA 2.035 54.079 52.037 0.011 0.000 0.629 248 A CB -1.311 17.675 19.000 -0.023 0.000 0.826 248 A HN 0.420 nan 8.150 nan 0.000 0.447 249 A N -0.667 122.178 122.820 0.042 0.000 1.873 249 A HA -0.148 4.172 4.320 0.000 0.000 0.218 249 A C 2.136 179.774 177.584 0.089 0.000 1.193 249 A CA 2.022 54.090 52.037 0.052 0.000 0.629 249 A CB -0.806 18.222 19.000 0.047 0.000 0.826 249 A HN 0.683 nan 8.150 nan 0.000 0.447 250 L N -1.612 119.677 121.223 0.109 0.000 1.990 250 L HA -0.177 4.163 4.340 0.000 0.000 0.213 250 L C 2.233 179.199 176.870 0.160 0.000 1.072 250 L CA 2.312 57.227 54.840 0.124 0.000 0.755 250 L CB -1.172 40.964 42.059 0.128 0.000 0.889 250 L HN 0.442 nan 8.230 nan 0.000 0.432 251 F N 0.189 120.159 119.950 0.034 0.000 2.069 251 F HA -0.122 4.405 4.527 0.000 0.000 0.298 251 F C 2.338 178.190 175.800 0.086 0.000 1.113 251 F CA 1.897 59.935 58.000 0.064 0.000 1.214 251 F CB -1.025 38.014 39.000 0.065 0.000 0.978 251 F HN 0.178 nan 8.300 nan 0.000 0.474 252 G N -0.550 108.362 108.800 0.188 0.000 2.476 252 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 252 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 252 G C 1.448 176.374 174.900 0.043 0.000 1.164 252 G CA 0.815 45.916 45.100 0.000 0.000 0.768 252 G HN 0.368 nan 8.290 nan 0.000 0.560 253 Q N -0.717 119.109 119.800 0.043 0.000 2.437 253 Q HA 0.040 4.380 4.340 0.000 0.000 0.210 253 Q C 0.892 176.896 176.000 0.007 0.000 0.972 253 Q CA 0.340 56.164 55.803 0.035 0.000 0.903 253 Q CB -0.013 28.753 28.738 0.047 0.000 0.967 253 Q HN 0.342 nan 8.270 nan 0.000 0.486 254 L N -1.364 119.839 121.223 -0.034 0.000 4.140 254 L HA -0.188 4.152 4.340 0.000 0.000 0.406 254 L C -0.564 176.259 176.870 -0.079 0.000 1.175 254 L CA 0.238 55.005 54.840 -0.122 0.000 0.939 254 L CB -2.624 39.377 42.059 -0.096 0.000 2.105 254 L HN 0.238 nan 8.230 nan 0.000 0.803 255 C N -0.251 119.037 119.300 -0.019 0.000 2.518 255 C HA 0.391 4.851 4.460 0.000 0.000 0.456 255 C C 1.920 176.927 174.990 0.028 0.000 1.016 255 C CA 0.134 59.163 59.018 0.018 0.000 1.210 255 C CB -0.695 27.074 27.740 0.048 0.000 1.542 255 C HN 0.396 nan 8.230 nan 0.000 0.545 256 V N 1.660 121.570 119.914 -0.008 0.000 3.528 256 V HA 0.113 4.233 4.120 0.000 0.000 0.294 256 V C 0.639 176.752 176.094 0.033 0.000 1.404 256 V CA 0.788 63.095 62.300 0.012 0.000 1.065 256 V CB -0.026 31.750 31.823 -0.077 0.000 0.904 256 V HN 0.634 nan 8.190 nan 0.000 0.435 257 K N 0.882 121.299 120.400 0.028 0.000 2.316 257 K HA 0.452 4.772 4.320 0.000 0.000 0.251 257 K C -0.301 176.327 176.600 0.047 0.000 0.934 257 K CA -0.700 55.608 56.287 0.035 0.000 0.802 257 K CB 1.883 34.396 32.500 0.021 0.000 1.171 257 K HN 0.685 nan 8.250 nan 0.000 0.426 258 E N 0.303 120.534 120.200 0.052 0.000 2.534 258 E HA 0.137 4.488 4.350 0.000 0.000 0.264 258 E C 0.966 177.597 176.600 0.051 0.000 0.981 258 E CA 0.957 57.392 56.400 0.058 0.000 0.948 258 E CB 0.083 29.816 29.700 0.055 0.000 0.934 258 E HN 0.850 nan 8.360 nan 0.000 0.459 259 G N 3.021 111.855 108.800 0.056 0.000 2.241 259 G HA2 -0.300 3.660 3.960 0.000 0.000 0.244 259 G HA3 -0.300 3.660 3.960 0.000 0.000 0.244 259 G C 0.210 175.144 174.900 0.057 0.000 0.998 259 G CA 0.250 45.382 45.100 0.054 0.000 0.621 259 G HN 0.519 nan 8.290 nan 0.000 0.519 260 M N 1.210 120.843 119.600 0.056 0.000 2.249 260 M HA 0.618 5.098 4.480 0.000 0.000 0.351 260 M C 0.348 176.681 176.300 0.054 0.000 1.180 260 M CA 0.595 55.928 55.300 0.054 0.000 1.127 260 M CB 1.630 34.258 32.600 0.047 0.000 1.546 260 M HN 0.751 nan 8.290 nan 0.000 0.461 261 A N 2.534 125.381 122.820 0.046 0.000 2.587 261 A HA 0.875 5.195 4.320 0.000 0.000 0.293 261 A C -1.434 176.173 177.584 0.039 0.000 1.087 261 A CA -0.927 51.137 52.037 0.046 0.000 0.692 261 A CB 1.708 20.732 19.000 0.040 0.000 1.291 261 A HN 0.753 nan 8.150 nan 0.000 0.407 262 K N 0.164 120.594 120.400 0.051 0.000 2.439 262 K HA 0.784 5.104 4.320 0.000 0.000 0.260 262 K C -1.068 175.567 176.600 0.058 0.000 1.032 262 K CA -0.690 55.631 56.287 0.057 0.000 0.882 262 K CB 1.010 33.552 32.500 0.071 0.000 1.420 262 K HN 0.408 nan 8.250 nan 0.000 0.455 263 N N -0.310 118.438 118.700 0.081 0.000 2.504 263 N HA 0.329 5.069 4.740 0.000 0.000 0.280 263 N C -1.653 173.901 175.510 0.074 0.000 1.052 263 N CA -0.345 52.726 53.050 0.034 0.000 0.887 263 N CB 1.768 40.267 38.487 0.019 0.000 1.323 263 N HN 0.665 nan 8.380 nan 0.000 0.509 264 T N 3.581 118.147 114.554 0.020 0.000 2.780 264 T HA 0.224 4.574 4.350 0.000 0.000 0.294 264 T C -0.466 174.211 174.700 -0.039 0.000 0.949 264 T CA 0.220 62.380 62.100 0.101 0.000 1.074 264 T CB 0.091 69.057 68.868 0.163 0.000 0.910 264 T HN 0.253 nan 8.240 nan 0.000 0.501 265 Y N 2.708 123.062 120.300 0.090 0.000 2.931 265 Y HA 0.530 5.080 4.550 0.000 0.000 0.330 265 Y C 0.947 176.912 175.900 0.107 0.000 1.115 265 Y CA -0.609 57.536 58.100 0.075 0.000 1.283 265 Y CB 0.537 39.016 38.460 0.031 0.000 1.215 265 Y HN 0.868 nan 8.280 nan 0.000 0.534 266 G N -0.151 108.783 108.800 0.223 0.000 3.356 266 G HA2 0.064 4.024 3.960 0.000 0.000 0.178 266 G HA3 0.064 4.024 3.960 0.000 0.000 0.178 266 G C 0.947 175.996 174.900 0.248 0.000 1.130 266 G CA -0.136 45.102 45.100 0.230 0.000 0.800 266 G HN 0.212 nan 8.290 nan 0.000 0.669 267 T N 0.371 115.114 114.554 0.316 0.000 2.699 267 T HA 0.124 4.474 4.350 0.000 0.000 0.268 267 T C 1.135 176.051 174.700 0.361 0.000 1.036 267 T CA 1.782 64.094 62.100 0.353 0.000 1.147 267 T CB -0.421 68.715 68.868 0.447 0.000 0.862 267 T HN 0.706 nan 8.240 nan 0.000 0.446 268 G N -1.419 107.644 108.800 0.437 0.000 3.105 268 G HA2 0.499 4.459 3.960 0.000 0.000 0.277 268 G HA3 0.499 4.459 3.960 0.000 0.000 0.277 268 G C -1.335 173.494 174.900 -0.118 0.000 1.375 268 G CA -0.555 44.647 45.100 0.169 0.000 0.962 268 G HN 0.320 nan 8.290 nan 0.000 0.541 269 C N -0.301 118.672 119.300 -0.543 0.000 2.355 269 C HA 0.738 5.198 4.460 0.000 0.000 0.332 269 C C -1.208 173.202 174.990 -0.967 0.000 1.255 269 C CA -0.415 58.252 59.018 -0.585 0.000 1.792 269 C CB -0.505 26.917 27.740 -0.530 0.000 2.300 269 C HN 0.423 nan 8.230 nan 0.000 0.515 270 F N 3.804 123.658 119.950 -0.159 0.000 2.610 270 F HA 0.427 4.954 4.527 0.000 0.000 0.355 270 F C 0.106 175.864 175.800 -0.069 0.000 1.140 270 F CA -0.470 57.484 58.000 -0.077 0.000 1.037 270 F CB 0.868 39.846 39.000 -0.036 0.000 1.287 270 F HN 0.438 nan 8.300 nan 0.000 0.457 271 M N 5.604 125.237 119.600 0.055 0.000 2.101 271 M HA 0.671 5.151 4.480 0.000 0.000 0.340 271 M C -2.150 174.208 176.300 0.098 0.000 1.057 271 M CA -0.545 54.781 55.300 0.043 0.000 0.984 271 M CB 0.816 33.401 32.600 -0.026 0.000 1.560 271 M HN 0.490 nan 8.290 nan 0.000 0.435 272 L N 5.684 126.968 121.223 0.102 0.000 2.362 272 L HA 0.659 4.999 4.340 0.000 0.000 0.271 272 L C -0.634 176.288 176.870 0.085 0.000 1.002 272 L CA -0.294 54.611 54.840 0.108 0.000 0.818 272 L CB 2.071 44.199 42.059 0.114 0.000 1.298 272 L HN 0.860 nan 8.230 nan 0.000 0.420 273 M N 3.061 122.712 119.600 0.086 0.000 2.253 273 M HA 0.422 4.902 4.480 0.000 0.000 0.314 273 M C -0.723 175.628 176.300 0.086 0.000 1.019 273 M CA -0.520 54.826 55.300 0.076 0.000 0.932 273 M CB 1.360 33.999 32.600 0.065 0.000 1.606 273 M HN 0.638 nan 8.290 nan 0.000 0.430 274 N N 3.148 121.897 118.700 0.081 0.000 2.438 274 N HA 0.023 4.763 4.740 0.000 0.000 0.267 274 N C -0.149 175.415 175.510 0.090 0.000 1.222 274 N CA 0.599 53.702 53.050 0.088 0.000 0.930 274 N CB 0.873 39.407 38.487 0.079 0.000 1.083 274 N HN 0.779 nan 8.380 nan 0.000 0.476 275 T N 1.268 115.891 114.554 0.115 0.000 3.258 275 T HA 0.385 4.735 4.350 0.000 0.000 0.259 275 T C 1.049 175.826 174.700 0.128 0.000 0.963 275 T CA 0.080 62.247 62.100 0.113 0.000 0.919 275 T CB -0.376 68.559 68.868 0.111 0.000 1.110 275 T HN 0.641 nan 8.240 nan 0.000 0.550 276 G N 2.293 111.161 108.800 0.113 0.000 2.596 276 G HA2 -0.340 3.620 3.960 0.000 0.000 0.295 276 G HA3 -0.340 3.620 3.960 0.000 0.000 0.295 276 G C 0.348 175.349 174.900 0.169 0.000 1.240 276 G CA 0.459 45.625 45.100 0.110 0.000 0.985 276 G HN 0.557 nan 8.290 nan 0.000 0.555 277 E N 0.507 120.804 120.200 0.162 0.000 2.465 277 E HA 0.334 4.684 4.350 0.000 0.000 0.195 277 E C 0.081 176.839 176.600 0.264 0.000 1.028 277 E CA 0.460 56.995 56.400 0.225 0.000 0.899 277 E CB 0.062 29.836 29.700 0.123 0.000 1.032 277 E HN 0.424 nan 8.360 nan 0.000 0.468 278 K N -0.261 120.232 120.400 0.156 0.000 2.376 278 K HA 0.698 5.018 4.320 0.000 0.000 0.257 278 K C -0.430 176.042 176.600 -0.212 0.000 0.939 278 K CA -0.558 55.693 56.287 -0.061 0.000 0.809 278 K CB 1.477 33.952 32.500 -0.042 0.000 1.121 278 K HN 0.165 nan 8.250 nan 0.000 0.425 279 A N 1.756 124.211 122.820 -0.608 0.000 2.444 279 A HA 0.427 4.747 4.320 0.000 0.000 0.273 279 A C 0.319 177.788 177.584 -0.192 0.000 1.136 279 A CA -0.388 51.303 52.037 -0.576 0.000 0.799 279 A CB -0.199 18.422 19.000 -0.632 0.000 1.081 279 A HN 1.218 nan 8.150 nan 0.000 0.509 280 V N 3.461 123.333 119.914 -0.070 0.000 2.370 280 V HA 0.552 4.672 4.120 0.000 0.000 0.283 280 V C 0.119 176.210 176.094 -0.004 0.000 1.023 280 V CA -0.839 61.446 62.300 -0.026 0.000 0.857 280 V CB 1.101 32.924 31.823 0.001 0.000 0.985 280 V HN 0.965 nan 8.190 nan 0.000 0.443 281 K N 4.950 125.345 120.400 -0.009 0.000 2.401 281 K HA 0.328 4.648 4.320 0.000 0.000 0.278 281 K C 0.057 176.668 176.600 0.018 0.000 1.018 281 K CA 0.359 56.647 56.287 0.002 0.000 0.981 281 K CB 0.969 33.464 32.500 -0.008 0.000 0.933 281 K HN 0.891 nan 8.250 nan 0.000 0.477 282 S N 2.852 118.569 115.700 0.029 0.000 2.438 282 S HA 0.133 4.603 4.470 0.000 0.000 0.293 282 S C 0.175 174.799 174.600 0.041 0.000 1.141 282 S CA -0.602 57.625 58.200 0.045 0.000 1.080 282 S CB 1.162 64.406 63.200 0.073 0.000 0.978 282 S HN 0.814 nan 8.310 nan 0.000 0.479 283 E N 3.487 123.711 120.200 0.039 0.000 2.476 283 E HA 0.246 4.596 4.350 0.000 0.000 0.196 283 E C 0.232 176.858 176.600 0.044 0.000 1.029 283 E CA 0.143 56.564 56.400 0.035 0.000 0.896 283 E CB 0.193 29.909 29.700 0.026 0.000 1.012 283 E HN 0.798 nan 8.360 nan 0.000 0.475 284 N N -1.023 117.711 118.700 0.057 0.000 2.238 284 N HA 0.199 4.939 4.740 0.000 0.000 0.235 284 N C 0.033 175.597 175.510 0.089 0.000 1.209 284 N CA 0.287 53.373 53.050 0.059 0.000 0.879 284 N CB 1.796 40.312 38.487 0.047 0.000 1.136 284 N HN 0.104 nan 8.380 nan 0.000 0.517 285 G N 0.992 109.870 108.800 0.130 0.000 2.182 285 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 285 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 285 G C -0.274 174.848 174.900 0.370 0.000 1.042 285 G CA 0.044 45.291 45.100 0.245 0.000 0.775 285 G HN 0.187 nan 8.290 nan 0.000 0.501 286 L N -1.306 120.070 121.223 0.256 0.000 2.298 286 L HA 0.808 5.148 4.340 0.000 0.000 0.268 286 L C 0.770 177.784 176.870 0.239 0.000 1.010 286 L CA -1.429 53.578 54.840 0.278 0.000 0.812 286 L CB 1.400 43.563 42.059 0.173 0.000 1.331 286 L HN 0.065 nan 8.230 nan 0.000 0.450 287 L N -0.566 120.810 121.223 0.254 0.000 2.352 287 L HA 0.573 4.913 4.340 0.000 0.000 0.269 287 L C -0.315 176.620 176.870 0.109 0.000 1.034 287 L CA -0.422 54.513 54.840 0.158 0.000 0.806 287 L CB 1.544 43.719 42.059 0.193 0.000 1.244 287 L HN 0.453 nan 8.230 nan 0.000 0.447 288 T N -0.244 114.339 114.554 0.049 0.000 2.770 288 T HA 0.572 4.922 4.350 0.000 0.000 0.283 288 T C -0.213 174.526 174.700 0.065 0.000 0.988 288 T CA -0.467 61.670 62.100 0.063 0.000 0.957 288 T CB 1.478 70.366 68.868 0.034 0.000 0.930 288 T HN 0.627 nan 8.240 nan 0.000 0.443 289 T N 2.136 116.763 114.554 0.121 0.000 2.838 289 T HA 0.623 4.973 4.350 0.000 0.000 0.292 289 T C -0.581 174.173 174.700 0.089 0.000 1.113 289 T CA -0.717 61.439 62.100 0.095 0.000 1.008 289 T CB 0.918 69.807 68.868 0.034 0.000 1.259 289 T HN 0.453 nan 8.240 nan 0.000 0.520 290 I N 1.793 122.345 120.570 -0.031 0.000 2.472 290 I HA 0.650 4.820 4.170 0.000 0.000 0.290 290 I C 0.437 176.480 176.117 -0.124 0.000 1.016 290 I CA -0.513 60.670 61.300 -0.193 0.000 1.348 290 I CB 1.160 39.033 38.000 -0.213 0.000 1.417 290 I HN 0.689 nan 8.210 nan 0.000 0.521 291 A N 5.156 127.876 122.820 -0.167 0.000 2.548 291 A HA 0.802 5.122 4.320 0.000 0.000 0.282 291 A C -1.413 176.132 177.584 -0.066 0.000 1.288 291 A CA -0.468 51.531 52.037 -0.063 0.000 0.748 291 A CB 1.345 20.350 19.000 0.008 0.000 1.339 291 A HN 0.745 nan 8.150 nan 0.000 0.475 292 C N 0.156 119.477 119.300 0.035 0.000 2.379 292 C HA 0.751 5.211 4.460 0.000 0.000 0.323 292 C C 0.988 176.100 174.990 0.203 0.000 1.262 292 C CA -0.607 58.451 59.018 0.067 0.000 1.581 292 C CB 0.357 28.074 27.740 -0.038 0.000 2.221 292 C HN 1.151 nan 8.230 nan 0.000 0.497 293 G N 2.477 111.355 108.800 0.130 0.000 2.569 293 G HA2 0.405 4.365 3.960 0.000 0.000 0.249 293 G HA3 0.405 4.365 3.960 0.000 0.000 0.249 293 G C -1.432 173.628 174.900 0.266 0.000 1.216 293 G CA -0.703 44.485 45.100 0.146 0.000 0.845 293 G HN 0.576 nan 8.290 nan 0.000 0.568 294 P HA -0.074 nan 4.420 nan 0.000 0.235 294 P C 1.003 178.418 177.300 0.192 0.000 1.166 294 P CA 1.649 64.830 63.100 0.135 0.000 0.760 294 P CB -0.044 31.674 31.700 0.031 0.000 0.815 295 T N -7.085 107.613 114.554 0.240 0.000 3.488 295 T HA 0.441 4.791 4.350 0.000 0.000 0.312 295 T C 1.080 175.887 174.700 0.179 0.000 0.931 295 T CA 0.299 62.520 62.100 0.201 0.000 0.982 295 T CB -0.479 68.460 68.868 0.118 0.000 1.198 295 T HN 0.168 nan 8.240 nan 0.000 0.545 296 G N 1.799 110.715 108.800 0.193 0.000 2.143 296 G HA2 -0.224 3.736 3.960 0.000 0.000 0.249 296 G HA3 -0.224 3.736 3.960 0.000 0.000 0.249 296 G C -0.273 174.651 174.900 0.040 0.000 0.981 296 G CA 0.191 45.310 45.100 0.032 0.000 0.665 296 G HN 0.854 nan 8.290 nan 0.000 0.528 297 E N -0.239 119.996 120.200 0.058 0.000 2.371 297 E HA 0.576 4.926 4.350 0.000 0.000 0.257 297 E C 0.885 177.454 176.600 -0.052 0.000 1.134 297 E CA -0.418 55.987 56.400 0.010 0.000 0.919 297 E CB 1.747 31.464 29.700 0.027 0.000 1.025 297 E HN 0.882 nan 8.360 nan 0.000 0.438 298 V N 0.658 120.482 119.914 -0.149 0.000 2.881 298 V HA 0.331 4.451 4.120 0.000 0.000 0.303 298 V C -0.630 175.335 176.094 -0.214 0.000 1.070 298 V CA -0.085 62.058 62.300 -0.262 0.000 1.074 298 V CB 0.972 32.501 31.823 -0.490 0.000 1.012 298 V HN 0.703 nan 8.190 nan 0.000 0.482 299 N N 1.723 120.235 118.700 -0.313 0.000 3.316 299 N HA 0.667 5.407 4.740 0.000 0.000 0.300 299 N C -1.799 173.418 175.510 -0.489 0.000 1.567 299 N CA -0.393 52.537 53.050 -0.199 0.000 0.821 299 N CB 1.359 39.834 38.487 -0.020 0.000 1.748 299 N HN 0.787 nan 8.380 nan 0.000 0.603 300 Y N -0.636 119.673 120.300 0.015 0.000 2.669 300 Y HA 0.864 5.414 4.550 0.000 0.000 0.335 300 Y C -0.326 175.593 175.900 0.032 0.000 1.116 300 Y CA -0.757 57.351 58.100 0.014 0.000 1.081 300 Y CB 1.807 40.273 38.460 0.010 0.000 1.297 300 Y HN 0.622 nan 8.280 nan 0.000 0.484 301 A N 0.321 123.280 122.820 0.231 0.000 2.586 301 A HA 0.726 5.046 4.320 0.000 0.000 0.290 301 A C -2.352 175.316 177.584 0.140 0.000 1.086 301 A CA -0.744 51.384 52.037 0.152 0.000 0.665 301 A CB 1.109 20.178 19.000 0.116 0.000 1.279 301 A HN 0.621 nan 8.150 nan 0.000 0.423 302 L N 0.947 122.240 121.223 0.117 0.000 2.325 302 L HA 0.684 5.024 4.340 0.000 0.000 0.278 302 L C 0.102 177.050 176.870 0.130 0.000 1.023 302 L CA -0.298 54.610 54.840 0.114 0.000 0.811 302 L CB 1.750 43.865 42.059 0.093 0.000 1.249 302 L HN 0.934 nan 8.230 nan 0.000 0.431 303 E N 1.561 121.858 120.200 0.162 0.000 2.343 303 E HA 0.646 4.996 4.350 0.000 0.000 0.270 303 E C -1.157 175.585 176.600 0.235 0.000 0.895 303 E CA -0.793 55.727 56.400 0.201 0.000 0.767 303 E CB 2.481 32.328 29.700 0.245 0.000 1.248 303 E HN 0.645 nan 8.360 nan 0.000 0.440 304 G N 1.222 110.141 108.800 0.198 0.000 2.644 304 G HA2 0.630 4.590 3.960 0.000 0.000 0.300 304 G HA3 0.630 4.590 3.960 0.000 0.000 0.300 304 G C -1.204 173.735 174.900 0.065 0.000 1.395 304 G CA -0.350 44.831 45.100 0.135 0.000 0.964 304 G HN 0.499 nan 8.290 nan 0.000 0.511 305 A N 2.092 124.958 122.820 0.076 0.000 2.288 305 A HA 0.749 5.069 4.320 0.000 0.000 0.320 305 A C -0.550 176.686 177.584 -0.581 0.000 1.217 305 A CA -0.556 51.389 52.037 -0.154 0.000 0.840 305 A CB 1.610 20.909 19.000 0.498 0.000 1.179 305 A HN 0.863 nan 8.150 nan 0.000 0.504 306 V N 4.101 123.532 119.914 -0.805 0.000 2.378 306 V HA 0.237 4.357 4.120 0.000 0.000 0.288 306 V C 0.337 176.198 176.094 -0.389 0.000 1.016 306 V CA -0.302 61.621 62.300 -0.629 0.000 0.840 306 V CB 0.729 32.273 31.823 -0.465 0.000 0.994 306 V HN 0.877 nan 8.190 nan 0.000 0.431 307 F N 2.792 122.627 119.950 -0.190 0.000 2.171 307 F HA 0.074 4.601 4.527 0.000 0.000 0.300 307 F C 1.208 177.069 175.800 0.102 0.000 1.090 307 F CA 0.888 58.924 58.000 0.061 0.000 1.293 307 F CB -0.159 38.861 39.000 0.034 0.000 1.013 307 F HN 0.271 nan 8.300 nan 0.000 0.486 308 M N -0.525 119.177 119.600 0.171 0.000 2.018 308 M HA 0.496 4.976 4.480 0.000 0.000 0.311 308 M C 0.307 176.644 176.300 0.062 0.000 0.928 308 M CA -0.227 55.134 55.300 0.102 0.000 0.911 308 M CB 1.154 33.790 32.600 0.060 0.000 1.447 308 M HN 0.088 nan 8.290 nan 0.000 0.407 309 A N 2.764 125.634 122.820 0.083 0.000 1.962 309 A HA 0.615 4.935 4.320 0.000 0.000 0.202 309 A C 1.599 179.249 177.584 0.110 0.000 2.303 309 A CA 0.765 52.856 52.037 0.090 0.000 1.341 309 A CB -1.028 18.015 19.000 0.072 0.000 1.044 309 A HN 0.726 nan 8.150 nan 0.000 0.583 310 G N 0.064 108.945 108.800 0.135 0.000 2.418 310 G HA2 0.041 4.001 3.960 0.000 0.000 0.217 310 G HA3 0.041 4.001 3.960 0.000 0.000 0.217 310 G C 1.697 176.648 174.900 0.085 0.000 1.158 310 G CA 1.884 47.056 45.100 0.120 0.000 0.771 310 G HN 1.038 nan 8.290 nan 0.000 0.545 311 A N 1.273 124.139 122.820 0.076 0.000 1.915 311 A HA -0.192 4.128 4.320 0.000 0.000 0.220 311 A C 2.718 180.274 177.584 -0.047 0.000 1.198 311 A CA 2.800 54.845 52.037 0.015 0.000 0.647 311 A CB -0.910 18.084 19.000 -0.010 0.000 0.825 311 A HN 0.440 nan 8.150 nan 0.000 0.456 312 S N -0.110 115.543 115.700 -0.079 0.000 2.359 312 S HA -0.187 4.283 4.470 0.000 0.000 0.224 312 S C 1.785 176.465 174.600 0.133 0.000 1.035 312 S CA 1.660 59.801 58.200 -0.098 0.000 1.018 312 S CB -0.591 62.591 63.200 -0.031 0.000 0.876 312 S HN 0.493 nan 8.310 nan 0.000 0.448 313 I N 1.693 122.334 120.570 0.117 0.000 2.113 313 I HA -0.236 3.934 4.170 0.000 0.000 0.238 313 I C 2.817 179.003 176.117 0.115 0.000 1.070 313 I CA 1.376 62.754 61.300 0.130 0.000 1.332 313 I CB -0.482 37.583 38.000 0.108 0.000 1.044 313 I HN 0.226 nan 8.210 nan 0.000 0.402 314 Q N -0.591 119.265 119.800 0.094 0.000 2.142 314 Q HA -0.329 4.011 4.340 0.000 0.000 0.213 314 Q C 1.977 178.037 176.000 0.100 0.000 1.004 314 Q CA 2.856 58.705 55.803 0.077 0.000 0.883 314 Q CB -0.465 28.312 28.738 0.065 0.000 0.939 314 Q HN 0.619 nan 8.270 nan 0.000 0.413 315 W N 0.674 121.919 121.300 -0.090 0.000 2.333 315 W HA -0.221 4.439 4.660 0.000 0.000 0.316 315 W C 1.585 178.077 176.519 -0.046 0.000 1.215 315 W CA 1.450 58.735 57.345 -0.100 0.000 1.278 315 W CB -0.531 28.782 29.460 -0.245 0.000 1.154 315 W HN 0.110 nan 8.180 nan 0.000 0.486 316 L N 0.514 121.738 121.223 0.001 0.000 2.089 316 L HA -0.306 4.035 4.340 0.000 0.000 0.213 316 L C 2.765 179.488 176.870 -0.245 0.000 1.079 316 L CA 2.250 56.937 54.840 -0.256 0.000 0.758 316 L CB -0.961 41.095 42.059 -0.005 0.000 0.891 316 L HN 0.181 nan 8.230 nan 0.000 0.433 317 R N -0.075 120.361 120.500 -0.107 0.000 2.051 317 R HA -0.124 4.216 4.340 0.000 0.000 0.225 317 R C 1.862 178.100 176.300 -0.103 0.000 1.155 317 R CA 1.730 57.785 56.100 -0.075 0.000 0.945 317 R CB -0.065 30.232 30.300 -0.005 0.000 0.840 317 R HN 0.268 nan 8.270 nan 0.000 0.432 318 D N -0.033 120.318 120.400 -0.081 0.000 2.137 318 D HA -0.086 4.554 4.640 0.000 0.000 0.202 318 D C 1.800 178.037 176.300 -0.105 0.000 0.970 318 D CA 1.053 55.014 54.000 -0.065 0.000 0.837 318 D CB -0.027 40.766 40.800 -0.010 0.000 0.981 318 D HN 0.238 nan 8.370 nan 0.000 0.475 319 E N -0.265 119.824 120.200 -0.184 0.000 2.060 319 E HA 0.061 4.411 4.350 0.000 0.000 0.189 319 E C 1.867 178.260 176.600 -0.345 0.000 0.974 319 E CA 0.577 56.849 56.400 -0.213 0.000 0.808 319 E CB -0.005 29.551 29.700 -0.239 0.000 0.768 319 E HN 0.026 nan 8.360 nan 0.000 0.453 320 M N -0.161 119.065 119.600 -0.622 0.000 2.447 320 M HA 0.107 4.587 4.480 0.000 0.000 0.264 320 M C 0.302 176.398 176.300 -0.339 0.000 1.095 320 M CA 0.421 55.383 55.300 -0.563 0.000 1.125 320 M CB -0.321 31.773 32.600 -0.843 0.000 1.389 320 M HN -0.079 nan 8.290 nan 0.000 0.459 321 K N -0.045 120.184 120.400 -0.286 0.000 3.035 321 K HA -0.172 4.148 4.320 0.000 0.000 0.262 321 K C 0.577 177.062 176.600 -0.191 0.000 1.024 321 K CA 0.235 56.413 56.287 -0.182 0.000 0.748 321 K CB -1.608 30.810 32.500 -0.137 0.000 1.247 321 K HN 0.319 nan 8.250 nan 0.000 0.482 322 L N -0.000 121.080 121.223 -0.237 0.000 2.567 322 L HA 0.243 4.583 4.340 0.000 0.000 0.225 322 L C 1.038 177.738 176.870 -0.284 0.000 1.119 322 L CA 0.323 55.001 54.840 -0.269 0.000 0.871 322 L CB -0.086 41.799 42.059 -0.289 0.000 1.036 322 L HN 0.357 nan 8.230 nan 0.000 0.459 323 I N -4.277 116.216 120.570 -0.129 0.000 3.229 323 I HA 0.401 4.571 4.170 0.000 0.000 0.313 323 I C -1.499 174.670 176.117 0.087 0.000 1.317 323 I CA -0.978 60.352 61.300 0.050 0.000 0.940 323 I CB 2.047 40.153 38.000 0.176 0.000 1.315 323 I HN -0.099 nan 8.210 nan 0.000 0.484 324 N N 0.039 118.850 118.700 0.184 0.000 3.439 324 N HA 0.318 5.058 4.740 0.000 0.000 0.343 324 N C -0.480 175.082 175.510 0.086 0.000 1.597 324 N CA -0.651 52.465 53.050 0.110 0.000 0.733 324 N CB 0.830 39.377 38.487 0.099 0.000 1.973 324 N HN 0.628 nan 8.380 nan 0.000 0.646 325 D N 0.062 120.485 120.400 0.038 0.000 2.194 325 D HA 0.049 4.689 4.640 0.000 0.000 0.204 325 D C 1.567 177.834 176.300 -0.056 0.000 0.964 325 D CA 0.841 54.839 54.000 -0.002 0.000 0.846 325 D CB 0.063 40.855 40.800 -0.013 0.000 0.962 325 D HN 0.575 nan 8.370 nan 0.000 0.490 326 A N -0.140 122.639 122.820 -0.070 0.000 1.935 326 A HA -0.044 4.276 4.320 0.000 0.000 0.214 326 A C 0.284 177.538 177.584 -0.550 0.000 1.178 326 A CA 0.654 52.536 52.037 -0.258 0.000 0.640 326 A CB -0.087 18.807 19.000 -0.177 0.000 0.825 326 A HN 0.132 nan 8.150 nan 0.000 0.447 327 Y N 0.672 120.920 120.300 -0.086 0.000 2.447 327 Y HA 0.394 4.944 4.550 0.000 0.000 0.325 327 Y C -0.513 175.442 175.900 0.092 0.000 0.976 327 Y CA -1.536 56.458 58.100 -0.178 0.000 1.280 327 Y CB 0.757 39.135 38.460 -0.136 0.000 1.104 327 Y HN 0.117 nan 8.280 nan 0.000 0.486 328 D N 0.717 121.160 120.400 0.072 0.000 2.382 328 D HA 0.034 4.674 4.640 0.000 0.000 0.240 328 D C 1.051 177.527 176.300 0.293 0.000 1.146 328 D CA 0.430 54.520 54.000 0.150 0.000 0.897 328 D CB 1.335 42.167 40.800 0.053 0.000 1.197 328 D HN 0.580 nan 8.370 nan 0.000 0.432 329 S N 2.188 118.030 115.700 0.237 0.000 2.380 329 S HA -0.329 4.141 4.470 0.000 0.000 0.229 329 S C 1.715 176.403 174.600 0.148 0.000 1.050 329 S CA 1.631 59.960 58.200 0.215 0.000 1.100 329 S CB -0.441 62.842 63.200 0.139 0.000 0.984 329 S HN 0.746 nan 8.310 nan 0.000 0.434 330 E N 0.330 120.584 120.200 0.090 0.000 2.070 330 E HA -0.265 4.085 4.350 0.000 0.000 0.197 330 E C 1.925 178.495 176.600 -0.049 0.000 1.004 330 E CA 1.394 57.804 56.400 0.016 0.000 0.805 330 E CB -0.355 29.395 29.700 0.084 0.000 0.744 330 E HN 0.585 nan 8.360 nan 0.000 0.451 331 Y N 0.416 120.618 120.300 -0.164 0.000 2.002 331 Y HA -0.327 4.223 4.550 0.000 0.000 0.268 331 Y C 1.850 177.520 175.900 -0.383 0.000 1.177 331 Y CA 2.418 60.317 58.100 -0.336 0.000 1.111 331 Y CB -0.898 37.190 38.460 -0.620 0.000 0.952 331 Y HN 0.106 nan 8.280 nan 0.000 0.491 332 F N -0.219 119.624 119.950 -0.178 0.000 2.206 332 F HA 0.017 4.544 4.527 0.000 0.000 0.298 332 F C 2.657 178.237 175.800 -0.367 0.000 1.090 332 F CA 0.972 58.762 58.000 -0.350 0.000 1.323 332 F CB -1.376 37.549 39.000 -0.126 0.000 1.028 332 F HN 0.151 nan 8.300 nan 0.000 0.492 333 A N 0.267 122.994 122.820 -0.154 0.000 1.958 333 A HA -0.279 4.041 4.320 0.000 0.000 0.221 333 A C 2.255 179.511 177.584 -0.547 0.000 1.178 333 A CA 2.594 54.382 52.037 -0.416 0.000 0.642 333 A CB -1.517 17.122 19.000 -0.602 0.000 0.816 333 A HN 0.448 nan 8.150 nan 0.000 0.453 334 T N -3.186 111.094 114.554 -0.457 0.000 3.088 334 T HA 0.057 4.407 4.350 0.000 0.000 0.259 334 T C 1.475 176.015 174.700 -0.267 0.000 1.122 334 T CA 0.809 62.707 62.100 -0.336 0.000 1.095 334 T CB -0.120 68.618 68.868 -0.217 0.000 0.930 334 T HN 0.411 nan 8.240 nan 0.000 0.508 335 K N 1.573 121.780 120.400 -0.322 0.000 2.360 335 K HA 0.065 4.385 4.320 0.000 0.000 0.201 335 K C 1.202 177.681 176.600 -0.202 0.000 1.046 335 K CA 0.691 56.815 56.287 -0.272 0.000 0.940 335 K CB -0.507 31.822 32.500 -0.286 0.000 0.748 335 K HN 0.610 nan 8.250 nan 0.000 0.465 336 V N -2.453 117.331 119.914 -0.216 0.000 3.102 336 V HA 0.273 4.393 4.120 0.000 0.000 0.312 336 V C 0.424 176.460 176.094 -0.095 0.000 1.135 336 V CA -0.843 61.355 62.300 -0.169 0.000 1.022 336 V CB 2.253 33.906 31.823 -0.284 0.000 1.056 336 V HN -0.207 nan 8.190 nan 0.000 0.436 337 Q N 1.803 121.594 119.800 -0.016 0.000 2.432 337 Q HA 0.279 4.619 4.340 0.000 0.000 0.205 337 Q C -0.058 175.998 176.000 0.092 0.000 0.945 337 Q CA 1.158 56.989 55.803 0.047 0.000 0.924 337 Q CB 0.039 28.812 28.738 0.059 0.000 1.016 337 Q HN 1.051 nan 8.270 nan 0.000 0.503 338 N N -4.471 114.286 118.700 0.094 0.000 3.356 338 N HA -0.005 4.735 4.740 0.000 0.000 0.246 338 N C -0.069 175.540 175.510 0.164 0.000 1.480 338 N CA 0.011 53.133 53.050 0.121 0.000 0.877 338 N CB -0.111 38.452 38.487 0.126 0.000 1.431 338 N HN -0.126 nan 8.380 nan 0.000 0.500 339 T N -3.415 111.194 114.554 0.093 0.000 3.113 339 T HA 0.034 4.384 4.350 0.000 0.000 0.263 339 T C 0.616 175.323 174.700 0.012 0.000 1.143 339 T CA 1.001 63.152 62.100 0.085 0.000 1.090 339 T CB -0.717 68.097 68.868 -0.089 0.000 0.922 339 T HN 0.913 nan 8.240 nan 0.000 0.521 340 N N 0.563 119.267 118.700 0.006 0.000 2.747 340 N HA -0.173 4.567 4.740 0.000 0.000 0.249 340 N C 1.000 176.435 175.510 -0.125 0.000 1.107 340 N CA 1.466 54.423 53.050 -0.155 0.000 0.707 340 N CB -1.502 36.568 38.487 -0.696 0.000 1.054 340 N HN 1.021 nan 8.380 nan 0.000 0.555 341 G N -3.212 105.556 108.800 -0.054 0.000 2.175 341 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 341 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 341 G C 0.186 175.102 174.900 0.026 0.000 0.982 341 G CA 0.155 45.256 45.100 0.003 0.000 0.641 341 G HN 0.701 nan 8.290 nan 0.000 0.527 342 V N 0.119 120.001 119.914 -0.054 0.000 3.003 342 V HA 0.662 4.782 4.120 0.000 0.000 0.305 342 V C 0.138 176.219 176.094 -0.022 0.000 1.078 342 V CA -0.004 62.314 62.300 0.031 0.000 1.083 342 V CB 1.217 33.047 31.823 0.011 0.000 1.039 342 V HN 0.274 nan 8.190 nan 0.000 0.481 343 Y N 0.768 121.142 120.300 0.123 0.000 2.513 343 Y HA 0.600 5.150 4.550 0.000 0.000 0.340 343 Y C -0.409 175.610 175.900 0.198 0.000 1.055 343 Y CA -0.747 57.441 58.100 0.147 0.000 1.020 343 Y CB 2.344 40.858 38.460 0.090 0.000 1.301 343 Y HN 0.274 nan 8.280 nan 0.000 0.453 344 V N 3.792 123.934 119.914 0.378 0.000 2.444 344 V HA 0.451 4.571 4.120 0.000 0.000 0.294 344 V C -1.017 175.268 176.094 0.320 0.000 1.022 344 V CA -0.877 61.591 62.300 0.281 0.000 0.850 344 V CB 1.748 33.718 31.823 0.244 0.000 0.992 344 V HN 0.518 nan 8.190 nan 0.000 0.426 345 V N 7.383 127.406 119.914 0.183 0.000 2.277 345 V HA 0.302 4.422 4.120 0.000 0.000 0.269 345 V C -2.029 174.046 176.094 -0.031 0.000 1.036 345 V CA -1.719 60.636 62.300 0.093 0.000 0.821 345 V CB 1.385 33.180 31.823 -0.047 0.000 1.052 345 V HN 0.750 nan 8.190 nan 0.000 0.462 346 P HA 0.090 nan 4.420 nan 0.000 0.262 346 P C 0.823 178.227 177.300 0.172 0.000 1.647 346 P CA 0.192 63.462 63.100 0.283 0.000 0.865 346 P CB -0.025 31.872 31.700 0.328 0.000 1.834 347 A N -0.978 121.753 122.820 -0.148 0.000 2.281 347 A HA 0.056 4.376 4.320 0.000 0.000 0.231 347 A C 1.263 178.758 177.584 -0.149 0.000 1.317 347 A CA -0.214 51.741 52.037 -0.136 0.000 0.959 347 A CB -1.477 17.394 19.000 -0.215 0.000 0.900 347 A HN 0.094 nan 8.150 nan 0.000 0.497 348 F N -0.394 119.433 119.950 -0.204 0.000 2.111 348 F HA -0.192 4.335 4.527 0.000 0.000 0.300 348 F C 2.447 178.124 175.800 -0.204 0.000 1.088 348 F CA 2.144 59.987 58.000 -0.262 0.000 1.243 348 F CB -0.413 38.382 39.000 -0.341 0.000 0.996 348 F HN 0.315 nan 8.300 nan 0.000 0.483 349 T N -0.492 114.108 114.554 0.076 0.000 3.269 349 T HA 0.537 4.887 4.350 0.000 0.000 0.269 349 T C 0.340 175.073 174.700 0.055 0.000 0.993 349 T CA 0.434 62.518 62.100 -0.027 0.000 0.909 349 T CB -1.037 67.768 68.868 -0.106 0.000 1.115 349 T HN 0.628 nan 8.240 nan 0.000 0.543 350 G N 1.420 110.257 108.800 0.061 0.000 2.660 350 G HA2 -0.017 3.943 3.960 0.000 0.000 0.215 350 G HA3 -0.017 3.943 3.960 0.000 0.000 0.215 350 G C -1.471 173.509 174.900 0.133 0.000 1.345 350 G CA -0.577 44.578 45.100 0.091 0.000 0.877 350 G HN 0.515 nan 8.290 nan 0.000 0.549 351 L N 1.117 122.373 121.223 0.056 0.000 2.362 351 L HA 0.826 5.166 4.340 0.000 0.000 0.271 351 L C 1.242 177.852 176.870 -0.433 0.000 1.002 351 L CA 0.698 55.412 54.840 -0.210 0.000 0.818 351 L CB 1.363 43.276 42.059 -0.242 0.000 1.298 351 L HN 1.377 nan 8.230 nan 0.000 0.420 352 G N 0.879 109.015 108.800 -1.107 0.000 2.940 352 G HA2 0.652 4.612 3.960 0.000 0.000 0.164 352 G HA3 0.652 4.612 3.960 0.000 0.000 0.164 352 G C -0.692 173.206 174.900 -1.671 0.000 1.326 352 G CA -0.130 43.891 45.100 -1.798 0.000 1.020 352 G HN 0.819 nan 8.290 nan 0.000 0.586 353 A N 0.590 122.324 122.820 -1.810 0.000 2.511 353 A HA 0.491 4.811 4.320 0.000 0.000 0.242 353 A C -1.316 176.026 177.584 -0.404 0.000 1.069 353 A CA -0.509 50.955 52.037 -0.955 0.000 0.763 353 A CB 0.396 19.266 19.000 -0.217 0.000 1.001 353 A HN 0.373 nan 8.150 nan 0.000 0.498 354 P HA 0.102 nan 4.420 nan 0.000 0.268 354 P C 0.161 177.342 177.300 -0.199 0.000 1.329 354 P CA 0.426 63.389 63.100 -0.228 0.000 0.899 354 P CB 0.043 31.608 31.700 -0.224 0.000 1.378 355 Y N -1.198 118.954 120.300 -0.247 0.000 2.184 355 Y HA 0.016 4.566 4.550 0.000 0.000 0.290 355 Y C 0.679 176.628 175.900 0.083 0.000 1.129 355 Y CA 0.456 58.506 58.100 -0.084 0.000 1.144 355 Y CB -1.381 36.998 38.460 -0.134 0.000 0.995 355 Y HN -0.135 nan 8.280 nan 0.000 0.513 356 W N 1.319 122.745 121.300 0.211 0.000 5.820 356 W HA -0.199 4.461 4.660 0.000 0.000 0.415 356 W C -0.714 175.925 176.519 0.200 0.000 1.627 356 W CA 0.368 57.825 57.345 0.186 0.000 0.991 356 W CB -1.307 28.273 29.460 0.200 0.000 2.842 356 W HN 0.082 nan 8.180 nan 0.000 1.416 357 D N 0.596 121.171 120.400 0.292 0.000 2.454 357 D HA 0.311 4.951 4.640 0.000 0.000 0.247 357 D C -1.210 175.228 176.300 0.230 0.000 1.129 357 D CA -2.337 51.833 54.000 0.283 0.000 0.877 357 D CB 1.473 42.394 40.800 0.201 0.000 1.082 357 D HN -0.147 nan 8.370 nan 0.000 0.537 358 P HA 0.012 nan 4.420 nan 0.000 0.241 358 P C 0.237 177.407 177.300 -0.217 0.000 1.191 358 P CA 0.409 63.498 63.100 -0.017 0.000 0.771 358 P CB -0.027 31.573 31.700 -0.166 0.000 0.929 359 Y N -0.541 119.810 120.300 0.085 0.000 2.524 359 Y HA 0.489 5.039 4.550 0.000 0.000 0.266 359 Y C 1.361 177.338 175.900 0.129 0.000 1.180 359 Y CA -0.835 57.319 58.100 0.090 0.000 1.244 359 Y CB -0.530 37.992 38.460 0.103 0.000 1.125 359 Y HN -0.104 nan 8.280 nan 0.000 0.524 360 A N 1.210 124.141 122.820 0.184 0.000 2.302 360 A HA 0.829 5.149 4.320 0.000 0.000 0.285 360 A C 0.159 177.750 177.584 0.012 0.000 1.105 360 A CA -0.533 51.561 52.037 0.095 0.000 0.816 360 A CB 0.736 19.737 19.000 0.003 0.000 1.067 360 A HN 0.233 nan 8.150 nan 0.000 0.489 361 R N 0.353 120.788 120.500 -0.108 0.000 2.604 361 R HA 0.383 4.723 4.340 0.000 0.000 0.270 361 R C 0.076 176.080 176.300 -0.492 0.000 1.052 361 R CA -0.274 55.661 56.100 -0.274 0.000 0.902 361 R CB 1.576 31.725 30.300 -0.251 0.000 1.233 361 R HN 1.120 nan 8.270 nan 0.000 0.455 362 G N 0.856 109.231 108.800 -0.709 0.000 2.168 362 G HA2 0.232 4.192 3.960 0.000 0.000 0.240 362 G HA3 0.232 4.192 3.960 0.000 0.000 0.240 362 G C -0.394 174.055 174.900 -0.752 0.000 1.080 362 G CA 0.636 45.130 45.100 -1.008 0.000 0.877 362 G HN 0.668 nan 8.290 nan 0.000 0.446 363 A N 1.881 124.364 122.820 -0.562 0.000 2.587 363 A HA 0.786 5.106 4.320 0.000 0.000 0.293 363 A C -0.819 176.489 177.584 -0.461 0.000 1.087 363 A CA -0.698 50.985 52.037 -0.590 0.000 0.692 363 A CB 1.443 20.041 19.000 -0.670 0.000 1.291 363 A HN 0.780 nan 8.150 nan 0.000 0.407 364 I N 0.845 121.027 120.570 -0.647 0.000 2.533 364 I HA 0.603 4.773 4.170 0.000 0.000 0.290 364 I C -1.373 174.459 176.117 -0.476 0.000 1.056 364 I CA -0.158 60.950 61.300 -0.320 0.000 1.057 364 I CB 1.813 39.732 38.000 -0.135 0.000 1.240 364 I HN 0.572 nan 8.210 nan 0.000 0.423 365 F N 2.226 122.181 119.950 0.007 0.000 2.611 365 F HA 0.702 5.229 4.527 0.000 0.000 0.324 365 F C 1.007 176.837 175.800 0.051 0.000 1.061 365 F CA -1.055 56.946 58.000 0.002 0.000 0.954 365 F CB 1.779 40.753 39.000 -0.043 0.000 1.301 365 F HN 0.572 nan 8.300 nan 0.000 0.482 366 G N 1.333 110.278 108.800 0.241 0.000 2.182 366 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 366 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 366 G C -0.563 174.376 174.900 0.066 0.000 1.042 366 G CA -0.532 44.657 45.100 0.148 0.000 0.775 366 G HN 0.542 nan 8.290 nan 0.000 0.501 367 L N 0.878 122.123 121.223 0.036 0.000 2.380 367 L HA 0.578 4.918 4.340 0.000 0.000 0.273 367 L C 0.752 177.618 176.870 -0.006 0.000 1.138 367 L CA 0.076 54.916 54.840 -0.001 0.000 0.832 367 L CB 0.935 42.986 42.059 -0.014 0.000 1.124 367 L HN 0.244 nan 8.230 nan 0.000 0.454 368 T N 0.557 115.096 114.554 -0.025 0.000 2.896 368 T HA 0.333 4.683 4.350 0.000 0.000 0.297 368 T C 0.880 175.565 174.700 -0.025 0.000 1.108 368 T CA -0.920 61.167 62.100 -0.022 0.000 1.004 368 T CB 2.094 70.944 68.868 -0.030 0.000 1.159 368 T HN 0.449 nan 8.240 nan 0.000 0.499 369 R N 0.767 121.259 120.500 -0.013 0.000 2.133 369 R HA -0.134 4.206 4.340 0.000 0.000 0.247 369 R C 2.251 178.548 176.300 -0.005 0.000 1.151 369 R CA 1.883 57.979 56.100 -0.008 0.000 0.971 369 R CB -0.565 29.733 30.300 -0.003 0.000 0.866 369 R HN 0.810 nan 8.270 nan 0.000 0.447 370 G N 0.045 108.838 108.800 -0.012 0.000 2.880 370 G HA2 0.051 4.011 3.960 0.000 0.000 0.209 370 G HA3 0.051 4.011 3.960 0.000 0.000 0.209 370 G C 0.417 175.324 174.900 0.013 0.000 1.157 370 G CA -0.264 44.840 45.100 0.006 0.000 0.779 370 G HN 0.004 nan 8.290 nan 0.000 0.539 371 V N 2.549 122.432 119.914 -0.052 0.000 2.673 371 V HA 0.130 4.250 4.120 0.000 0.000 0.303 371 V C 0.361 176.534 176.094 0.132 0.000 1.046 371 V CA -0.163 62.091 62.300 -0.077 0.000 1.126 371 V CB 0.464 32.220 31.823 -0.111 0.000 0.934 371 V HN 0.634 nan 8.190 nan 0.000 0.487 372 N N 4.034 122.992 118.700 0.431 0.000 3.091 372 N HA 0.527 5.267 4.740 0.000 0.000 0.329 372 N C 0.813 176.385 175.510 0.103 0.000 1.430 372 N CA -0.233 52.925 53.050 0.181 0.000 0.755 372 N CB 2.059 40.587 38.487 0.068 0.000 1.626 372 N HN 0.428 nan 8.380 nan 0.000 0.614 373 A N 0.366 123.170 122.820 -0.026 0.000 1.972 373 A HA -0.181 4.139 4.320 0.000 0.000 0.219 373 A C 1.715 179.231 177.584 -0.113 0.000 1.169 373 A CA 1.410 53.394 52.037 -0.088 0.000 0.635 373 A CB -0.850 18.049 19.000 -0.169 0.000 0.810 373 A HN 0.708 nan 8.150 nan 0.000 0.446 374 N N -0.240 118.360 118.700 -0.167 0.000 2.120 374 N HA -0.137 4.603 4.740 0.000 0.000 0.188 374 N C 1.460 176.860 175.510 -0.185 0.000 1.024 374 N CA 1.780 54.710 53.050 -0.199 0.000 0.852 374 N CB -0.758 37.591 38.487 -0.230 0.000 1.003 374 N HN 0.774 nan 8.380 nan 0.000 0.424 375 H N 0.983 120.017 119.070 -0.061 0.000 2.267 375 H HA -0.018 4.538 4.556 0.000 0.000 0.297 375 H C 2.037 177.343 175.328 -0.037 0.000 1.080 375 H CA 1.384 57.401 56.048 -0.052 0.000 1.278 375 H CB -0.075 29.667 29.762 -0.033 0.000 1.365 375 H HN 0.091 nan 8.280 nan 0.000 0.489 376 I N 0.789 121.437 120.570 0.129 0.000 2.118 376 I HA -0.293 3.877 4.170 0.000 0.000 0.241 376 I C 2.402 178.563 176.117 0.073 0.000 1.070 376 I CA 1.564 62.919 61.300 0.091 0.000 1.327 376 I CB -1.020 37.020 38.000 0.066 0.000 1.034 376 I HN 0.332 nan 8.210 nan 0.000 0.405 377 I N 0.513 121.092 120.570 0.016 0.000 2.118 377 I HA -0.362 3.808 4.170 0.000 0.000 0.241 377 I C 2.893 179.023 176.117 0.022 0.000 1.070 377 I CA 1.768 63.079 61.300 0.019 0.000 1.327 377 I CB -0.626 37.366 38.000 -0.014 0.000 1.034 377 I HN 0.282 nan 8.210 nan 0.000 0.405 378 R N 1.452 121.924 120.500 -0.046 0.000 2.080 378 R HA -0.193 4.147 4.340 0.000 0.000 0.236 378 R C 2.439 178.740 176.300 0.003 0.000 1.137 378 R CA 1.905 57.943 56.100 -0.102 0.000 0.943 378 R CB -0.400 29.790 30.300 -0.184 0.000 0.846 378 R HN 0.341 nan 8.270 nan 0.000 0.431 379 A N -0.005 122.836 122.820 0.036 0.000 1.948 379 A HA -0.186 4.134 4.320 0.000 0.000 0.220 379 A C 2.181 179.847 177.584 0.137 0.000 1.177 379 A CA 2.198 54.276 52.037 0.068 0.000 0.636 379 A CB -1.019 18.032 19.000 0.084 0.000 0.815 379 A HN 0.568 nan 8.150 nan 0.000 0.449 380 T N 0.422 115.067 114.554 0.152 0.000 2.708 380 T HA -0.080 4.270 4.350 0.000 0.000 0.266 380 T C 1.834 176.639 174.700 0.175 0.000 1.037 380 T CA 1.391 63.611 62.100 0.200 0.000 1.146 380 T CB -0.375 68.629 68.868 0.227 0.000 0.865 380 T HN 0.375 nan 8.240 nan 0.000 0.435 381 L N 0.804 122.113 121.223 0.144 0.000 2.017 381 L HA -0.128 4.212 4.340 0.000 0.000 0.208 381 L C 2.821 179.759 176.870 0.114 0.000 1.073 381 L CA 1.573 56.505 54.840 0.154 0.000 0.745 381 L CB -0.679 41.509 42.059 0.215 0.000 0.894 381 L HN 0.377 nan 8.230 nan 0.000 0.432 382 E N 0.044 120.270 120.200 0.043 0.000 2.097 382 E HA -0.269 4.081 4.350 0.000 0.000 0.196 382 E C 2.217 178.963 176.600 0.244 0.000 1.000 382 E CA 1.658 58.024 56.400 -0.056 0.000 0.804 382 E CB -0.231 29.372 29.700 -0.162 0.000 0.740 382 E HN 0.540 nan 8.360 nan 0.000 0.454 383 S N 1.422 117.293 115.700 0.285 0.000 2.409 383 S HA -0.249 4.221 4.470 0.000 0.000 0.237 383 S C 2.034 176.691 174.600 0.095 0.000 1.060 383 S CA 1.412 59.756 58.200 0.240 0.000 1.052 383 S CB -0.713 62.654 63.200 0.278 0.000 0.871 383 S HN 0.251 nan 8.310 nan 0.000 0.465 384 I N 2.424 123.065 120.570 0.119 0.000 2.127 384 I HA -0.179 3.991 4.170 0.000 0.000 0.241 384 I C 3.180 179.323 176.117 0.044 0.000 1.075 384 I CA 1.547 62.903 61.300 0.093 0.000 1.334 384 I CB -1.559 36.536 38.000 0.159 0.000 1.040 384 I HN 0.510 nan 8.210 nan 0.000 0.405 385 A N 0.466 123.314 122.820 0.047 0.000 1.902 385 A HA -0.223 4.097 4.320 0.000 0.000 0.217 385 A C 2.202 179.646 177.584 -0.233 0.000 1.181 385 A CA 1.418 53.425 52.037 -0.050 0.000 0.623 385 A CB -1.065 17.955 19.000 0.033 0.000 0.818 385 A HN 0.387 nan 8.150 nan 0.000 0.443 386 Y N 0.086 120.221 120.300 -0.274 0.000 2.097 386 Y HA -0.294 4.256 4.550 0.000 0.000 0.282 386 Y C 2.809 178.423 175.900 -0.478 0.000 1.152 386 Y CA 2.121 59.846 58.100 -0.626 0.000 1.136 386 Y CB -0.627 36.811 38.460 -1.704 0.000 0.975 386 Y HN 0.397 nan 8.280 nan 0.000 0.498 387 Q N -0.678 118.978 119.800 -0.241 0.000 2.096 387 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 387 Q C 2.203 178.206 176.000 0.004 0.000 0.982 387 Q CA 2.217 58.047 55.803 0.044 0.000 0.850 387 Q CB -0.455 28.316 28.738 0.055 0.000 0.901 387 Q HN 0.453 nan 8.270 nan 0.000 0.422 388 T N 0.683 115.189 114.554 -0.080 0.000 2.597 388 T HA -0.281 4.069 4.350 0.000 0.000 0.267 388 T C 1.661 176.308 174.700 -0.088 0.000 1.053 388 T CA 1.787 63.825 62.100 -0.103 0.000 1.165 388 T CB -0.347 68.474 68.868 -0.078 0.000 0.863 388 T HN 0.287 nan 8.240 nan 0.000 0.427 389 R N 1.579 121.995 120.500 -0.140 0.000 2.136 389 R HA -0.194 4.146 4.340 0.000 0.000 0.242 389 R C 2.195 178.471 176.300 -0.041 0.000 1.131 389 R CA 2.534 58.516 56.100 -0.196 0.000 0.937 389 R CB -0.750 29.285 30.300 -0.441 0.000 0.863 389 R HN 0.626 nan 8.270 nan 0.000 0.435 390 D N 0.115 120.613 120.400 0.163 0.000 2.160 390 D HA -0.234 4.406 4.640 0.000 0.000 0.189 390 D C 1.891 178.239 176.300 0.081 0.000 1.003 390 D CA 2.196 56.353 54.000 0.262 0.000 0.846 390 D CB -0.735 40.315 40.800 0.416 0.000 0.949 390 D HN 0.433 nan 8.370 nan 0.000 0.446 391 V N 0.027 119.959 119.914 0.029 0.000 2.453 391 V HA -0.132 3.988 4.120 0.000 0.000 0.247 391 V C 2.752 178.843 176.094 -0.005 0.000 1.048 391 V CA 1.207 63.504 62.300 -0.004 0.000 1.049 391 V CB -1.090 30.714 31.823 -0.032 0.000 0.672 391 V HN 0.176 nan 8.190 nan 0.000 0.457 392 L N 0.999 122.206 121.223 -0.026 0.000 2.043 392 L HA -0.203 4.137 4.340 0.000 0.000 0.212 392 L C 2.702 179.561 176.870 -0.019 0.000 1.075 392 L CA 2.570 57.391 54.840 -0.032 0.000 0.752 392 L CB -0.574 41.448 42.059 -0.061 0.000 0.891 392 L HN 0.446 nan 8.230 nan 0.000 0.432 393 E N 0.214 120.403 120.200 -0.018 0.000 2.077 393 E HA -0.226 4.124 4.350 0.000 0.000 0.193 393 E C 2.259 178.869 176.600 0.017 0.000 0.989 393 E CA 1.055 57.454 56.400 -0.001 0.000 0.800 393 E CB -0.417 29.288 29.700 0.009 0.000 0.746 393 E HN 0.707 nan 8.360 nan 0.000 0.452 394 A N 1.779 124.612 122.820 0.023 0.000 1.917 394 A HA -0.271 4.049 4.320 0.000 0.000 0.219 394 A C 2.203 179.808 177.584 0.035 0.000 1.182 394 A CA 1.965 54.019 52.037 0.029 0.000 0.633 394 A CB -0.614 18.405 19.000 0.031 0.000 0.819 394 A HN 0.283 nan 8.150 nan 0.000 0.448 395 M N -0.776 118.843 119.600 0.032 0.000 2.067 395 M HA -0.243 4.237 4.480 0.000 0.000 0.260 395 M C 2.313 178.631 176.300 0.030 0.000 1.069 395 M CA 2.122 57.444 55.300 0.037 0.000 1.117 395 M CB -0.272 32.349 32.600 0.035 0.000 1.334 395 M HN 0.531 nan 8.290 nan 0.000 0.407 396 Q N -0.137 119.674 119.800 0.020 0.000 2.170 396 Q HA -0.153 4.187 4.340 0.000 0.000 0.203 396 Q C 2.092 178.105 176.000 0.022 0.000 0.976 396 Q CA 1.588 57.402 55.803 0.018 0.000 0.858 396 Q CB -0.336 28.407 28.738 0.008 0.000 0.907 396 Q HN 0.712 nan 8.270 nan 0.000 0.433 397 A N 1.291 124.125 122.820 0.023 0.000 1.855 397 A HA -0.212 4.108 4.320 0.000 0.000 0.215 397 A C 1.696 179.296 177.584 0.027 0.000 1.191 397 A CA 1.626 53.678 52.037 0.024 0.000 0.613 397 A CB -0.493 18.522 19.000 0.026 0.000 0.829 397 A HN 0.199 nan 8.150 nan 0.000 0.442 398 D N -0.071 120.349 120.400 0.032 0.000 2.116 398 D HA -0.152 4.488 4.640 0.000 0.000 0.193 398 D C 2.524 178.843 176.300 0.031 0.000 0.998 398 D CA 2.107 56.128 54.000 0.035 0.000 0.836 398 D CB -0.226 40.602 40.800 0.046 0.000 0.951 398 D HN 0.538 nan 8.370 nan 0.000 0.449 399 S N -0.973 114.746 115.700 0.033 0.000 2.414 399 S HA 0.084 4.554 4.470 0.000 0.000 0.227 399 S C 1.731 176.348 174.600 0.028 0.000 1.022 399 S CA 1.311 59.531 58.200 0.033 0.000 0.958 399 S CB 0.060 63.282 63.200 0.037 0.000 0.797 399 S HN 0.376 nan 8.310 nan 0.000 0.493 400 G N 1.655 110.470 108.800 0.025 0.000 2.182 400 G HA2 -0.191 3.769 3.960 0.000 0.000 0.248 400 G HA3 -0.191 3.769 3.960 0.000 0.000 0.248 400 G C -0.124 174.789 174.900 0.023 0.000 1.042 400 G CA 0.414 45.527 45.100 0.022 0.000 0.775 400 G HN 1.350 nan 8.290 nan 0.000 0.501 401 I N -2.452 118.133 120.570 0.025 0.000 2.913 401 I HA 0.858 5.028 4.170 0.000 0.000 0.302 401 I C -0.922 175.212 176.117 0.028 0.000 1.246 401 I CA -1.821 59.496 61.300 0.029 0.000 1.010 401 I CB 2.038 40.060 38.000 0.036 0.000 1.259 401 I HN 0.128 nan 8.210 nan 0.000 0.434 402 R N 5.145 125.665 120.500 0.032 0.000 2.229 402 R HA 0.540 4.880 4.340 0.000 0.000 0.332 402 R C -1.496 174.831 176.300 0.045 0.000 0.989 402 R CA -0.479 55.638 56.100 0.028 0.000 0.842 402 R CB 0.917 31.232 30.300 0.025 0.000 1.119 402 R HN 0.621 nan 8.270 nan 0.000 0.456 403 L N 5.923 127.155 121.223 0.016 0.000 2.455 403 L HA 0.050 4.390 4.340 0.000 0.000 0.272 403 L C 1.602 178.462 176.870 -0.017 0.000 1.174 403 L CA 0.515 55.348 54.840 -0.013 0.000 0.869 403 L CB 0.511 42.524 42.059 -0.075 0.000 1.130 403 L HN 0.844 nan 8.230 nan 0.000 0.474 404 H N 2.124 121.193 119.070 -0.002 0.000 2.544 404 H HA 0.439 4.995 4.556 0.000 0.000 0.269 404 H C 0.108 175.433 175.328 -0.004 0.000 0.970 404 H CA 0.508 56.553 56.048 -0.004 0.000 1.219 404 H CB 0.436 30.197 29.762 -0.002 0.000 1.421 404 H HN 0.518 nan 8.280 nan 0.000 0.555 405 A N 1.143 123.562 122.820 -0.668 0.000 2.594 405 A HA 0.438 4.758 4.320 0.000 0.000 0.296 405 A C -1.452 175.957 177.584 -0.291 0.000 1.061 405 A CA -0.774 51.036 52.037 -0.377 0.000 0.689 405 A CB 1.375 20.209 19.000 -0.277 0.000 1.280 405 A HN 0.221 nan 8.150 nan 0.000 0.406 406 L N 2.351 123.488 121.223 -0.144 0.000 2.265 406 L HA 0.476 4.816 4.340 0.000 0.000 0.288 406 L C 0.457 177.302 176.870 -0.041 0.000 1.058 406 L CA -0.350 54.440 54.840 -0.083 0.000 0.809 406 L CB 0.887 42.921 42.059 -0.042 0.000 1.179 406 L HN 0.897 nan 8.230 nan 0.000 0.429 407 R N 4.781 125.268 120.500 -0.022 0.000 2.312 407 R HA 0.636 4.976 4.340 0.000 0.000 0.311 407 R C -1.069 175.270 176.300 0.065 0.000 1.004 407 R CA -0.477 55.633 56.100 0.016 0.000 0.902 407 R CB 1.472 31.782 30.300 0.016 0.000 1.073 407 R HN 0.501 nan 8.270 nan 0.000 0.457 408 V N 0.061 120.023 119.914 0.080 0.000 3.164 408 V HA 0.788 4.908 4.120 0.000 0.000 0.313 408 V C -1.190 174.979 176.094 0.125 0.000 1.188 408 V CA -0.656 61.734 62.300 0.150 0.000 1.058 408 V CB 2.066 33.962 31.823 0.121 0.000 1.110 408 V HN 1.065 nan 8.190 nan 0.000 0.453 409 D N -1.944 118.569 120.400 0.189 0.000 2.755 409 D HA 0.664 5.304 4.640 0.000 0.000 0.277 409 D C -0.336 176.084 176.300 0.201 0.000 1.261 409 D CA 0.193 54.279 54.000 0.143 0.000 0.759 409 D CB 1.015 41.879 40.800 0.107 0.000 1.279 409 D HN 2.186 nan 8.370 nan 0.000 0.420 410 G N -1.529 107.356 108.800 0.141 0.000 2.617 410 G HA2 0.432 4.392 3.960 0.000 0.000 0.686 410 G HA3 0.432 4.392 3.960 0.000 0.000 0.686 410 G C 0.775 175.749 174.900 0.122 0.000 1.214 410 G CA 0.031 45.223 45.100 0.154 0.000 0.796 410 G HN 1.319 nan 8.290 nan 0.000 0.654 411 G N 0.662 109.527 108.800 0.109 0.000 2.599 411 G HA2 0.113 4.073 3.960 0.000 0.000 0.219 411 G HA3 0.113 4.073 3.960 0.000 0.000 0.219 411 G C 2.303 177.243 174.900 0.067 0.000 1.193 411 G CA 3.276 48.425 45.100 0.081 0.000 0.778 411 G HN 2.273 nan 8.290 nan 0.000 0.589 412 A N 0.309 123.186 122.820 0.094 0.000 2.054 412 A HA -0.086 4.234 4.320 0.000 0.000 0.223 412 A C 2.718 180.269 177.584 -0.054 0.000 1.169 412 A CA 2.887 54.957 52.037 0.055 0.000 0.655 412 A CB -0.928 18.147 19.000 0.126 0.000 0.812 412 A HN 1.227 nan 8.150 nan 0.000 0.462 413 V N -2.652 117.212 119.914 -0.084 0.000 2.688 413 V HA -0.084 4.036 4.120 0.000 0.000 0.256 413 V C 2.250 178.300 176.094 -0.073 0.000 1.084 413 V CA 2.008 64.202 62.300 -0.178 0.000 1.103 413 V CB -1.350 30.396 31.823 -0.129 0.000 0.688 413 V HN 0.620 nan 8.190 nan 0.000 0.480 414 A N 0.713 123.530 122.820 -0.006 0.000 2.216 414 A HA -0.012 4.308 4.320 0.000 0.000 0.214 414 A C 1.426 179.038 177.584 0.047 0.000 1.160 414 A CA 0.908 52.967 52.037 0.036 0.000 0.725 414 A CB -0.852 18.171 19.000 0.038 0.000 0.784 414 A HN 0.648 nan 8.150 nan 0.000 0.472 415 N N 0.918 119.624 118.700 0.010 0.000 2.415 415 N HA 0.046 4.786 4.740 0.000 0.000 0.246 415 N C 0.063 175.590 175.510 0.028 0.000 1.078 415 N CA -0.191 52.882 53.050 0.039 0.000 0.942 415 N CB 0.328 38.840 38.487 0.042 0.000 1.140 415 N HN 0.189 nan 8.380 nan 0.000 0.501 416 N N 2.835 121.619 118.700 0.140 0.000 2.120 416 N HA -0.169 4.571 4.740 0.000 0.000 0.188 416 N C 1.316 176.919 175.510 0.154 0.000 1.024 416 N CA 0.863 54.061 53.050 0.248 0.000 0.852 416 N CB -0.434 38.236 38.487 0.305 0.000 1.003 416 N HN 0.609 nan 8.380 nan 0.000 0.424 417 F N 1.799 121.770 119.950 0.036 0.000 2.075 417 F HA -0.077 4.450 4.527 0.000 0.000 0.297 417 F C 2.207 177.990 175.800 -0.029 0.000 1.113 417 F CA 1.052 59.062 58.000 0.017 0.000 1.218 417 F CB -0.557 38.440 39.000 -0.006 0.000 0.984 417 F HN -0.022 nan 8.300 nan 0.000 0.472 418 L N 0.035 121.187 121.223 -0.119 0.000 1.990 418 L HA -0.290 4.050 4.340 0.000 0.000 0.213 418 L C 2.459 179.069 176.870 -0.434 0.000 1.072 418 L CA 1.848 56.527 54.840 -0.269 0.000 0.755 418 L CB -0.484 41.510 42.059 -0.108 0.000 0.889 418 L HN 0.268 nan 8.230 nan 0.000 0.432 419 M N -1.018 118.235 119.600 -0.579 0.000 2.082 419 M HA -0.263 4.217 4.480 0.000 0.000 0.258 419 M C 2.187 177.921 176.300 -0.944 0.000 1.069 419 M CA 1.631 56.304 55.300 -1.044 0.000 1.102 419 M CB -1.481 30.034 32.600 -1.808 0.000 1.336 419 M HN 0.348 nan 8.290 nan 0.000 0.404 420 Q N -0.098 119.343 119.800 -0.598 0.000 1.956 420 Q HA -0.191 4.149 4.340 0.000 0.000 0.208 420 Q C 2.077 177.923 176.000 -0.257 0.000 0.998 420 Q CA 1.838 57.531 55.803 -0.183 0.000 0.855 420 Q CB -0.923 27.854 28.738 0.065 0.000 0.928 420 Q HN 0.447 nan 8.270 nan 0.000 0.418 421 F N 1.661 121.292 119.950 -0.531 0.000 2.039 421 F HA -0.390 4.137 4.527 0.000 0.000 0.296 421 F C 2.674 178.231 175.800 -0.406 0.000 1.119 421 F CA 2.588 60.277 58.000 -0.518 0.000 1.211 421 F CB -0.785 37.742 39.000 -0.789 0.000 0.956 421 F HN 0.213 nan 8.300 nan 0.000 0.496 422 Q N 0.438 120.047 119.800 -0.318 0.000 2.065 422 Q HA -0.317 4.023 4.340 0.000 0.000 0.213 422 Q C 2.498 178.268 176.000 -0.385 0.000 1.012 422 Q CA 2.963 58.565 55.803 -0.334 0.000 0.876 422 Q CB -1.249 27.329 28.738 -0.266 0.000 0.954 422 Q HN 0.517 nan 8.270 nan 0.000 0.413 423 S N -0.572 114.930 115.700 -0.330 0.000 2.365 423 S HA -0.228 4.242 4.470 0.000 0.000 0.225 423 S C 1.461 175.894 174.600 -0.278 0.000 1.039 423 S CA 1.782 59.836 58.200 -0.243 0.000 1.033 423 S CB -0.630 62.482 63.200 -0.147 0.000 0.887 423 S HN 0.539 nan 8.310 nan 0.000 0.447 424 D N 0.987 121.174 120.400 -0.354 0.000 2.087 424 D HA -0.068 4.572 4.640 0.000 0.000 0.192 424 D C 1.824 177.864 176.300 -0.434 0.000 0.993 424 D CA 1.167 54.951 54.000 -0.360 0.000 0.828 424 D CB -0.671 39.884 40.800 -0.407 0.000 0.968 424 D HN 0.420 nan 8.370 nan 0.000 0.448 425 I N 0.449 120.594 120.570 -0.707 0.000 2.567 425 I HA -0.159 4.011 4.170 0.000 0.000 0.257 425 I C 1.714 177.542 176.117 -0.481 0.000 1.184 425 I CA 0.742 61.629 61.300 -0.689 0.000 1.451 425 I CB -0.142 37.205 38.000 -1.088 0.000 1.089 425 I HN -0.037 nan 8.210 nan 0.000 0.441 426 L N 0.661 121.640 121.223 -0.406 0.000 2.202 426 L HA 0.295 4.635 4.340 0.000 0.000 0.205 426 L C 1.605 178.343 176.870 -0.220 0.000 1.083 426 L CA 1.438 56.097 54.840 -0.301 0.000 0.790 426 L CB -1.585 40.327 42.059 -0.245 0.000 0.942 426 L HN 0.439 nan 8.230 nan 0.000 0.452 427 G N 0.734 109.413 108.800 -0.202 0.000 2.289 427 G HA2 -0.231 3.729 3.960 0.000 0.000 0.280 427 G HA3 -0.231 3.729 3.960 0.000 0.000 0.280 427 G C 0.108 174.945 174.900 -0.103 0.000 1.089 427 G CA 0.543 45.562 45.100 -0.135 0.000 0.939 427 G HN 0.374 nan 8.290 nan 0.000 0.499 428 T N -0.910 113.578 114.554 -0.111 0.000 2.894 428 T HA 0.530 4.880 4.350 0.000 0.000 0.309 428 T C 0.172 174.833 174.700 -0.065 0.000 1.208 428 T CA -0.925 61.126 62.100 -0.082 0.000 1.016 428 T CB 1.654 70.465 68.868 -0.096 0.000 1.192 428 T HN 0.466 nan 8.240 nan 0.000 0.491 429 R N 1.078 121.556 120.500 -0.037 0.000 2.491 429 R HA 0.513 4.854 4.340 0.000 0.000 0.283 429 R C -0.764 175.523 176.300 -0.023 0.000 1.072 429 R CA -0.233 55.863 56.100 -0.007 0.000 1.048 429 R CB 0.454 30.763 30.300 0.016 0.000 0.983 429 R HN 0.338 nan 8.270 nan 0.000 0.450 430 V N 3.129 123.057 119.914 0.023 0.000 2.459 430 V HA 0.221 4.341 4.120 0.000 0.000 0.295 430 V C -0.256 175.899 176.094 0.100 0.000 1.029 430 V CA -0.668 61.639 62.300 0.010 0.000 0.874 430 V CB 1.714 33.485 31.823 -0.086 0.000 0.985 430 V HN 0.747 nan 8.190 nan 0.000 0.438 431 E N 3.595 123.828 120.200 0.055 0.000 2.063 431 E HA 0.338 4.688 4.350 0.000 0.000 0.265 431 E C -0.300 176.352 176.600 0.086 0.000 0.919 431 E CA -0.458 55.989 56.400 0.077 0.000 0.756 431 E CB 1.281 31.006 29.700 0.041 0.000 1.120 431 E HN 0.458 nan 8.360 nan 0.000 0.414 432 R N 4.791 125.380 120.500 0.147 0.000 2.202 432 R HA 0.240 4.580 4.340 0.000 0.000 0.334 432 R C -2.321 174.031 176.300 0.087 0.000 1.036 432 R CA -1.780 54.400 56.100 0.133 0.000 0.878 432 R CB 0.629 31.074 30.300 0.242 0.000 1.067 432 R HN 0.269 nan 8.270 nan 0.000 0.457 433 P HA 0.091 nan 4.420 nan 0.000 0.278 433 P C -0.368 176.959 177.300 0.046 0.000 1.258 433 P CA -0.308 62.822 63.100 0.049 0.000 0.811 433 P CB 0.950 32.678 31.700 0.047 0.000 1.063 434 E N 0.195 120.418 120.200 0.038 0.000 2.028 434 E HA -0.162 4.188 4.350 0.000 0.000 0.217 434 E C 0.270 176.892 176.600 0.037 0.000 1.039 434 E CA 1.361 57.781 56.400 0.034 0.000 0.882 434 E CB -1.468 28.252 29.700 0.033 0.000 0.794 434 E HN 0.103 nan 8.360 nan 0.000 0.488 435 V N 3.125 123.062 119.914 0.038 0.000 2.322 435 V HA 0.098 4.218 4.120 0.000 0.000 0.258 435 V C 1.077 177.194 176.094 0.038 0.000 1.074 435 V CA -0.254 62.069 62.300 0.037 0.000 0.909 435 V CB 0.604 32.449 31.823 0.037 0.000 1.090 435 V HN 0.339 nan 8.190 nan 0.000 0.486 436 R N 2.923 123.448 120.500 0.042 0.000 2.341 436 R HA -0.057 4.283 4.340 0.000 0.000 0.213 436 R C 0.231 176.561 176.300 0.050 0.000 1.082 436 R CA 0.625 56.755 56.100 0.050 0.000 1.017 436 R CB 0.226 30.557 30.300 0.052 0.000 0.860 436 R HN 0.561 nan 8.270 nan 0.000 0.473 437 E N 1.320 121.542 120.200 0.036 0.000 2.698 437 E HA 0.033 4.383 4.350 0.000 0.000 0.242 437 E C 0.995 177.597 176.600 0.003 0.000 1.243 437 E CA -0.252 56.165 56.400 0.028 0.000 1.483 437 E CB 1.057 30.774 29.700 0.029 0.000 1.495 437 E HN 0.172 nan 8.360 nan 0.000 0.440 438 V N -2.071 117.845 119.914 0.002 0.000 2.970 438 V HA -0.182 3.938 4.120 0.000 0.000 0.260 438 V C 1.757 177.819 176.094 -0.053 0.000 1.100 438 V CA 1.662 63.941 62.300 -0.035 0.000 1.122 438 V CB -0.751 31.069 31.823 -0.004 0.000 0.721 438 V HN 0.337 nan 8.190 nan 0.000 0.483 439 T N 1.679 116.225 114.554 -0.014 0.000 2.635 439 T HA -0.224 4.127 4.350 0.000 0.000 0.267 439 T C 2.188 176.863 174.700 -0.042 0.000 1.040 439 T CA 2.244 64.335 62.100 -0.014 0.000 1.156 439 T CB -0.806 68.065 68.868 0.004 0.000 0.863 439 T HN 0.787 nan 8.240 nan 0.000 0.430 440 A N 1.638 124.434 122.820 -0.040 0.000 1.883 440 A HA -0.002 4.318 4.320 0.000 0.000 0.217 440 A C 2.403 179.914 177.584 -0.121 0.000 1.186 440 A CA 1.487 53.495 52.037 -0.048 0.000 0.624 440 A CB -1.035 17.953 19.000 -0.020 0.000 0.822 440 A HN 0.485 nan 8.150 nan 0.000 0.444 441 L N -0.431 120.665 121.223 -0.211 0.000 1.971 441 L HA -0.200 4.140 4.340 0.000 0.000 0.215 441 L C 2.884 179.292 176.870 -0.770 0.000 1.072 441 L CA 1.491 56.016 54.840 -0.525 0.000 0.758 441 L CB -1.419 40.280 42.059 -0.600 0.000 0.889 441 L HN 0.475 nan 8.230 nan 0.000 0.433 442 G N -0.166 108.366 108.800 -0.448 0.000 2.732 442 G HA2 -0.412 3.548 3.960 0.000 0.000 0.222 442 G HA3 -0.412 3.548 3.960 0.000 0.000 0.222 442 G C 1.690 176.583 174.900 -0.011 0.000 1.203 442 G CA 1.758 46.811 45.100 -0.078 0.000 0.780 442 G HN 0.546 nan 8.290 nan 0.000 0.621 443 A N 1.142 123.934 122.820 -0.047 0.000 1.859 443 A HA 0.086 4.406 4.320 0.000 0.000 0.217 443 A C 2.949 180.596 177.584 0.105 0.000 1.198 443 A CA 3.201 55.245 52.037 0.013 0.000 0.629 443 A CB -1.294 17.710 19.000 0.007 0.000 0.830 443 A HN 1.378 nan 8.150 nan 0.000 0.446 444 A N -0.915 121.957 122.820 0.085 0.000 1.882 444 A HA -0.253 4.067 4.320 0.000 0.000 0.220 444 A C 2.038 179.959 177.584 0.560 0.000 1.253 444 A CA 2.243 54.439 52.037 0.265 0.000 0.664 444 A CB -1.254 17.903 19.000 0.261 0.000 0.838 444 A HN 0.616 nan 8.150 nan 0.000 0.460 445 Y N -0.771 119.712 120.300 0.305 0.000 1.940 445 Y HA -0.267 4.283 4.550 0.000 0.000 0.250 445 Y C 2.360 178.494 175.900 0.390 0.000 1.132 445 Y CA 1.337 59.630 58.100 0.321 0.000 1.079 445 Y CB -1.758 36.917 38.460 0.358 0.000 0.940 445 Y HN 0.234 nan 8.280 nan 0.000 0.490 446 L N -0.214 121.304 121.223 0.492 0.000 2.012 446 L HA -0.376 3.964 4.340 0.000 0.000 0.236 446 L C 2.666 179.678 176.870 0.236 0.000 1.099 446 L CA 2.718 57.682 54.840 0.208 0.000 0.821 446 L CB -1.618 40.432 42.059 -0.014 0.000 0.918 446 L HN 0.325 nan 8.230 nan 0.000 0.445 447 A N -0.747 122.204 122.820 0.218 0.000 1.869 447 A HA -0.222 4.098 4.320 0.000 0.000 0.218 447 A C 2.393 180.098 177.584 0.202 0.000 1.203 447 A CA 2.379 54.522 52.037 0.177 0.000 0.638 447 A CB -1.648 17.441 19.000 0.148 0.000 0.831 447 A HN 0.552 nan 8.150 nan 0.000 0.450 448 G N -0.837 108.152 108.800 0.315 0.000 2.450 448 G HA2 -0.127 3.833 3.960 0.000 0.000 0.220 448 G HA3 -0.127 3.833 3.960 0.000 0.000 0.220 448 G C 1.422 176.569 174.900 0.411 0.000 1.130 448 G CA 1.215 46.503 45.100 0.313 0.000 0.760 448 G HN 0.358 nan 8.290 nan 0.000 0.557 449 L N 1.438 122.945 121.223 0.472 0.000 1.994 449 L HA 0.079 4.419 4.340 0.000 0.000 0.208 449 L C 3.195 180.194 176.870 0.215 0.000 1.071 449 L CA 1.905 56.960 54.840 0.359 0.000 0.745 449 L CB -1.027 41.230 42.059 0.330 0.000 0.892 449 L HN 0.273 nan 8.230 nan 0.000 0.431 450 A N -2.089 120.827 122.820 0.160 0.000 2.186 450 A HA -0.118 4.202 4.320 0.000 0.000 0.219 450 A C 2.101 179.718 177.584 0.056 0.000 1.159 450 A CA 1.648 53.728 52.037 0.071 0.000 0.680 450 A CB -0.455 18.547 19.000 0.003 0.000 0.787 450 A HN 0.288 nan 8.150 nan 0.000 0.467 451 V N -1.994 117.976 119.914 0.094 0.000 3.432 451 V HA 0.389 4.509 4.120 0.000 0.000 0.298 451 V C 1.507 177.652 176.094 0.085 0.000 1.464 451 V CA 0.910 63.252 62.300 0.071 0.000 1.046 451 V CB -0.034 31.827 31.823 0.064 0.000 0.887 451 V HN 1.044 nan 8.190 nan 0.000 0.441 452 G N 0.230 109.097 108.800 0.111 0.000 2.179 452 G HA2 -0.413 3.547 3.960 0.000 0.000 0.260 452 G HA3 -0.413 3.547 3.960 0.000 0.000 0.260 452 G C 0.794 175.734 174.900 0.065 0.000 0.977 452 G CA 0.651 45.804 45.100 0.089 0.000 0.641 452 G HN 0.493 nan 8.290 nan 0.000 0.533 453 F N 0.326 120.217 119.950 -0.099 0.000 2.147 453 F HA 0.133 4.660 4.527 0.000 0.000 0.301 453 F C 1.201 176.762 175.800 -0.398 0.000 1.084 453 F CA 1.805 59.610 58.000 -0.326 0.000 1.268 453 F CB 0.104 38.753 39.000 -0.585 0.000 1.009 453 F HN 0.293 nan 8.300 nan 0.000 0.486 454 W N -0.671 120.728 121.300 0.166 0.000 2.882 454 W HA 0.266 4.926 4.660 0.000 0.000 0.345 454 W C 0.834 177.377 176.519 0.041 0.000 1.125 454 W CA -0.624 56.746 57.345 0.042 0.000 1.167 454 W CB 0.970 30.422 29.460 -0.014 0.000 1.431 454 W HN -0.302 nan 8.180 nan 0.000 0.543 455 Q N 0.901 120.866 119.800 0.274 0.000 2.250 455 Q HA 0.021 4.361 4.340 0.000 0.000 0.200 455 Q C 0.271 176.342 176.000 0.119 0.000 0.941 455 Q CA 1.172 57.066 55.803 0.152 0.000 0.872 455 Q CB 0.417 29.214 28.738 0.099 0.000 0.965 455 Q HN 0.662 nan 8.270 nan 0.000 0.480 456 N N -2.674 116.081 118.700 0.092 0.000 4.574 456 N HA -0.064 4.676 4.740 0.000 0.000 0.208 456 N C 0.106 175.539 175.510 -0.128 0.000 1.237 456 N CA -0.439 52.614 53.050 0.004 0.000 0.836 456 N CB -0.021 38.470 38.487 0.007 0.000 1.504 456 N HN -0.227 nan 8.380 nan 0.000 0.492 457 L N 0.965 122.077 121.223 -0.186 0.000 2.030 457 L HA -0.289 4.051 4.340 0.000 0.000 0.222 457 L C 1.853 178.567 176.870 -0.260 0.000 1.082 457 L CA 2.624 57.280 54.840 -0.306 0.000 0.785 457 L CB -1.746 40.155 42.059 -0.264 0.000 0.895 457 L HN 0.720 nan 8.230 nan 0.000 0.439 458 D N -0.076 120.230 120.400 -0.157 0.000 2.192 458 D HA -0.283 4.357 4.640 0.000 0.000 0.189 458 D C 1.869 178.086 176.300 -0.138 0.000 1.007 458 D CA 1.575 55.504 54.000 -0.119 0.000 0.859 458 D CB -0.528 40.232 40.800 -0.067 0.000 0.936 458 D HN 0.406 nan 8.370 nan 0.000 0.447 459 E N -0.476 119.642 120.200 -0.136 0.000 2.164 459 E HA -0.186 4.164 4.350 0.000 0.000 0.206 459 E C 1.391 177.867 176.600 -0.206 0.000 1.032 459 E CA 1.019 57.340 56.400 -0.131 0.000 0.832 459 E CB 0.031 29.654 29.700 -0.128 0.000 0.742 459 E HN 0.236 nan 8.360 nan 0.000 0.460 460 L N 0.742 121.762 121.223 -0.339 0.000 2.653 460 L HA 0.084 4.424 4.340 0.000 0.000 0.231 460 L C 1.571 178.306 176.870 -0.225 0.000 1.153 460 L CA 0.385 55.000 54.840 -0.375 0.000 0.933 460 L CB -0.532 41.108 42.059 -0.699 0.000 1.175 460 L HN 0.130 nan 8.230 nan 0.000 0.473 461 Q N 1.188 120.890 119.800 -0.164 0.000 2.016 461 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 461 Q C 2.033 177.992 176.000 -0.069 0.000 0.978 461 Q CA 2.097 57.836 55.803 -0.108 0.000 0.833 461 Q CB -0.250 28.437 28.738 -0.085 0.000 0.895 461 Q HN 0.697 nan 8.270 nan 0.000 0.427 462 E N 1.267 121.433 120.200 -0.056 0.000 2.512 462 E HA -0.070 4.280 4.350 0.000 0.000 0.195 462 E C 1.643 178.230 176.600 -0.021 0.000 1.083 462 E CA 0.798 57.181 56.400 -0.030 0.000 0.873 462 E CB -0.289 29.400 29.700 -0.019 0.000 0.897 462 E HN 0.146 nan 8.360 nan 0.000 0.514 463 K N 0.259 120.638 120.400 -0.036 0.000 2.148 463 K HA 0.177 4.497 4.320 0.000 0.000 0.204 463 K C 1.055 177.662 176.600 0.012 0.000 1.050 463 K CA 0.900 57.180 56.287 -0.012 0.000 0.942 463 K CB -0.074 32.413 32.500 -0.023 0.000 0.724 463 K HN 0.433 nan 8.250 nan 0.000 0.446 464 A N 0.143 122.968 122.820 0.008 0.000 2.316 464 A HA 0.519 4.839 4.320 0.000 0.000 0.284 464 A C -0.899 176.695 177.584 0.018 0.000 1.115 464 A CA -0.603 51.446 52.037 0.019 0.000 0.812 464 A CB 1.001 20.015 19.000 0.022 0.000 1.064 464 A HN -0.012 nan 8.150 nan 0.000 0.489 465 V N 3.097 123.025 119.914 0.023 0.000 2.577 465 V HA 0.239 4.359 4.120 0.000 0.000 0.303 465 V C -0.683 175.425 176.094 0.024 0.000 1.042 465 V CA -0.600 61.712 62.300 0.020 0.000 0.872 465 V CB 1.640 33.474 31.823 0.019 0.000 0.998 465 V HN 0.718 nan 8.190 nan 0.000 0.423 466 I N 4.216 124.798 120.570 0.021 0.000 2.372 466 I HA 0.136 4.306 4.170 0.000 0.000 0.298 466 I C 1.636 177.761 176.117 0.013 0.000 1.137 466 I CA 0.358 61.673 61.300 0.024 0.000 1.314 466 I CB 0.233 38.248 38.000 0.024 0.000 1.444 466 I HN 0.840 nan 8.210 nan 0.000 0.541 467 E N 6.033 126.245 120.200 0.020 0.000 2.077 467 E HA -0.167 4.183 4.350 0.000 0.000 0.193 467 E C 0.660 177.245 176.600 -0.024 0.000 0.989 467 E CA 0.934 57.337 56.400 0.006 0.000 0.800 467 E CB 0.480 30.193 29.700 0.021 0.000 0.746 467 E HN 0.540 nan 8.360 nan 0.000 0.452 468 R N -0.072 120.418 120.500 -0.018 0.000 2.707 468 R HA 0.275 4.615 4.340 0.000 0.000 0.272 468 R C -1.782 174.469 176.300 -0.082 0.000 1.011 468 R CA -0.640 55.383 56.100 -0.129 0.000 0.893 468 R CB 1.458 31.600 30.300 -0.262 0.000 1.233 468 R HN -0.046 nan 8.270 nan 0.000 0.464 469 E N 3.206 123.290 120.200 -0.194 0.000 2.216 469 E HA 0.415 4.765 4.350 0.000 0.000 0.260 469 E C -1.611 174.948 176.600 -0.068 0.000 0.880 469 E CA -0.614 55.761 56.400 -0.042 0.000 0.765 469 E CB 0.695 30.373 29.700 -0.036 0.000 1.174 469 E HN 0.390 nan 8.360 nan 0.000 0.417 470 F N 3.604 123.523 119.950 -0.050 0.000 2.443 470 F HA 0.542 5.069 4.527 0.000 0.000 0.335 470 F C 0.355 176.118 175.800 -0.063 0.000 1.104 470 F CA -0.936 57.029 58.000 -0.059 0.000 1.013 470 F CB 1.179 40.131 39.000 -0.080 0.000 1.136 470 F HN 0.305 nan 8.300 nan 0.000 0.470 471 R N 1.932 122.501 120.500 0.115 0.000 2.637 471 R HA 0.548 4.888 4.340 0.000 0.000 0.291 471 R C -3.114 173.195 176.300 0.016 0.000 0.963 471 R CA -2.205 53.920 56.100 0.042 0.000 0.901 471 R CB 1.015 31.325 30.300 0.015 0.000 1.160 471 R HN 0.245 nan 8.270 nan 0.000 0.457 472 P HA 0.009 nan 4.420 nan 0.000 0.267 472 P C 0.420 177.702 177.300 -0.030 0.000 1.201 472 P CA 0.257 63.326 63.100 -0.051 0.000 0.775 472 P CB 0.444 32.102 31.700 -0.070 0.000 0.854 473 G N 0.476 109.253 108.800 -0.038 0.000 3.581 473 G HA2 0.323 4.283 3.960 0.000 0.000 0.248 473 G HA3 0.323 4.283 3.960 0.000 0.000 0.248 473 G C -0.058 174.834 174.900 -0.014 0.000 1.037 473 G CA -0.029 45.063 45.100 -0.014 0.000 0.902 473 G HN 0.522 nan 8.290 nan 0.000 0.512 474 I N -1.946 118.600 120.570 -0.040 0.000 2.530 474 I HA 0.872 5.042 4.170 0.000 0.000 0.297 474 I C 0.027 176.126 176.117 -0.030 0.000 1.011 474 I CA -1.358 59.925 61.300 -0.029 0.000 1.107 474 I CB 1.473 39.463 38.000 -0.018 0.000 1.285 474 I HN -0.016 nan 8.210 nan 0.000 0.436 475 E N 3.133 123.331 120.200 -0.002 0.000 2.344 475 E HA 0.297 4.647 4.350 0.000 0.000 0.270 475 E C 0.988 177.596 176.600 0.014 0.000 1.021 475 E CA 0.166 56.569 56.400 0.005 0.000 0.887 475 E CB -0.068 29.641 29.700 0.015 0.000 0.997 475 E HN 0.848 nan 8.360 nan 0.000 0.429 476 T N 2.178 116.737 114.554 0.008 0.000 2.731 476 T HA -0.306 4.044 4.350 0.000 0.000 0.263 476 T C 1.980 176.710 174.700 0.049 0.000 1.033 476 T CA 2.464 64.574 62.100 0.017 0.000 1.160 476 T CB -0.533 68.344 68.868 0.015 0.000 0.849 476 T HN 0.747 nan 8.240 nan 0.000 0.469 477 T N 1.142 115.726 114.554 0.050 0.000 2.737 477 T HA -0.047 4.303 4.350 0.000 0.000 0.265 477 T C 1.834 176.612 174.700 0.130 0.000 1.038 477 T CA 1.342 63.485 62.100 0.073 0.000 1.144 477 T CB -0.270 68.618 68.868 0.034 0.000 0.866 477 T HN 0.545 nan 8.240 nan 0.000 0.434 478 E N 1.204 121.473 120.200 0.115 0.000 2.012 478 E HA -0.198 4.152 4.350 0.000 0.000 0.197 478 E C 2.411 179.122 176.600 0.185 0.000 1.007 478 E CA 1.132 57.636 56.400 0.174 0.000 0.816 478 E CB -0.095 29.674 29.700 0.115 0.000 0.762 478 E HN 0.282 nan 8.360 nan 0.000 0.451 479 R N 0.456 121.005 120.500 0.081 0.000 2.191 479 R HA -0.291 4.049 4.340 0.000 0.000 0.248 479 R C 1.969 178.349 176.300 0.133 0.000 1.127 479 R CA 2.675 58.791 56.100 0.026 0.000 0.943 479 R CB -0.426 29.848 30.300 -0.044 0.000 0.891 479 R HN 0.320 nan 8.270 nan 0.000 0.439 480 N N -1.542 117.257 118.700 0.165 0.000 2.062 480 N HA -0.221 4.519 4.740 0.000 0.000 0.191 480 N C 1.700 177.408 175.510 0.330 0.000 1.042 480 N CA 1.192 54.383 53.050 0.234 0.000 0.845 480 N CB -0.413 38.178 38.487 0.173 0.000 1.024 480 N HN 0.177 nan 8.380 nan 0.000 0.424 481 Y N 2.492 122.889 120.300 0.161 0.000 1.993 481 Y HA -0.290 4.260 4.550 0.000 0.000 0.267 481 Y C 2.535 178.587 175.900 0.253 0.000 1.155 481 Y CA 1.634 59.835 58.100 0.170 0.000 1.105 481 Y CB -0.669 37.877 38.460 0.143 0.000 0.960 481 Y HN -0.109 nan 8.280 nan 0.000 0.486 482 R N -1.255 119.399 120.500 0.257 0.000 2.136 482 R HA -0.289 4.051 4.340 0.000 0.000 0.242 482 R C 2.237 178.843 176.300 0.511 0.000 1.131 482 R CA 2.264 58.550 56.100 0.310 0.000 0.937 482 R CB -1.324 29.214 30.300 0.396 0.000 0.863 482 R HN 0.496 nan 8.270 nan 0.000 0.435 483 Y N 0.668 121.195 120.300 0.378 0.000 2.102 483 Y HA -0.318 4.232 4.550 0.000 0.000 0.280 483 Y C 2.133 178.218 175.900 0.309 0.000 1.178 483 Y CA 1.250 59.614 58.100 0.440 0.000 1.146 483 Y CB -1.057 37.574 38.460 0.285 0.000 0.968 483 Y HN 0.190 nan 8.280 nan 0.000 0.504 484 A N -0.057 122.859 122.820 0.159 0.000 1.870 484 A HA -0.288 4.032 4.320 0.000 0.000 0.219 484 A C 2.684 180.131 177.584 -0.229 0.000 1.224 484 A CA 2.662 54.663 52.037 -0.059 0.000 0.650 484 A CB -1.743 17.250 19.000 -0.012 0.000 0.836 484 A HN 0.594 nan 8.150 nan 0.000 0.454 485 G N -1.213 107.433 108.800 -0.256 0.000 2.556 485 G HA2 -0.378 3.582 3.960 0.000 0.000 0.220 485 G HA3 -0.378 3.582 3.960 0.000 0.000 0.220 485 G C 1.527 175.809 174.900 -1.030 0.000 1.156 485 G CA 1.289 46.017 45.100 -0.620 0.000 0.766 485 G HN 0.804 nan 8.290 nan 0.000 0.583 486 W N 1.415 122.185 121.300 -0.884 0.000 2.315 486 W HA -0.161 4.499 4.660 0.000 0.000 0.323 486 W C 2.225 178.366 176.519 -0.629 0.000 1.233 486 W CA 1.732 58.597 57.345 -0.800 0.000 1.267 486 W CB -0.221 28.873 29.460 -0.610 0.000 1.160 486 W HN 0.063 nan 8.180 nan 0.000 0.474 487 K N 0.951 120.956 120.400 -0.658 0.000 2.044 487 K HA -0.248 4.072 4.320 0.000 0.000 0.210 487 K C 1.995 178.207 176.600 -0.648 0.000 1.049 487 K CA 1.928 57.785 56.287 -0.717 0.000 0.927 487 K CB -1.046 31.176 32.500 -0.464 0.000 0.713 487 K HN 0.296 nan 8.250 nan 0.000 0.443 488 K N 0.491 120.542 120.400 -0.581 0.000 2.020 488 K HA -0.170 4.150 4.320 0.000 0.000 0.212 488 K C 2.063 178.238 176.600 -0.708 0.000 1.050 488 K CA 1.624 57.590 56.287 -0.536 0.000 0.929 488 K CB -0.146 32.066 32.500 -0.480 0.000 0.714 488 K HN 0.096 nan 8.250 nan 0.000 0.443 489 A N 0.921 123.176 122.820 -0.941 0.000 1.865 489 A HA -0.159 4.161 4.320 0.000 0.000 0.217 489 A C 2.311 179.280 177.584 -1.024 0.000 1.191 489 A CA 2.044 53.329 52.037 -1.253 0.000 0.623 489 A CB -0.978 17.389 19.000 -1.055 0.000 0.826 489 A HN 0.201 nan 8.150 nan 0.000 0.444 490 V N 0.846 120.171 119.914 -0.981 0.000 2.250 490 V HA -0.418 3.702 4.120 0.000 0.000 0.253 490 V C 2.541 178.300 176.094 -0.559 0.000 1.065 490 V CA 2.666 64.439 62.300 -0.879 0.000 1.039 490 V CB -0.908 30.248 31.823 -1.111 0.000 0.647 490 V HN 0.599 nan 8.190 nan 0.000 0.446 491 K N 0.146 120.262 120.400 -0.474 0.000 2.020 491 K HA -0.216 4.104 4.320 0.000 0.000 0.212 491 K C 2.156 178.615 176.600 -0.235 0.000 1.050 491 K CA 1.842 57.955 56.287 -0.291 0.000 0.929 491 K CB -0.490 31.871 32.500 -0.232 0.000 0.714 491 K HN 0.512 nan 8.250 nan 0.000 0.443 492 R N 0.657 120.962 120.500 -0.325 0.000 2.211 492 R HA -0.102 4.238 4.340 0.000 0.000 0.240 492 R C 2.122 178.467 176.300 0.075 0.000 1.144 492 R CA 1.236 57.255 56.100 -0.137 0.000 0.992 492 R CB -0.475 29.705 30.300 -0.200 0.000 0.869 492 R HN 0.221 nan 8.270 nan 0.000 0.462 493 A N 1.640 124.460 122.820 -0.000 0.000 2.208 493 A HA 0.107 4.427 4.320 0.000 0.000 0.209 493 A C 1.166 178.754 177.584 0.008 0.000 1.161 493 A CA -0.049 52.006 52.037 0.029 0.000 0.782 493 A CB -0.102 18.860 19.000 -0.062 0.000 0.816 493 A HN 0.156 nan 8.150 nan 0.000 0.477 494 M N -2.323 117.271 119.600 -0.010 0.000 2.241 494 M HA 0.518 4.998 4.480 0.000 0.000 0.335 494 M C 0.873 177.255 176.300 0.136 0.000 1.122 494 M CA 0.389 55.714 55.300 0.041 0.000 1.164 494 M CB 0.269 32.871 32.600 0.003 0.000 1.459 494 M HN 0.722 nan 8.290 nan 0.000 0.461 495 A N 0.823 123.757 122.820 0.190 0.000 2.847 495 A HA -0.153 4.167 4.320 0.000 0.000 0.263 495 A C 0.981 178.715 177.584 0.250 0.000 1.391 495 A CA 1.297 53.458 52.037 0.206 0.000 0.866 495 A CB -2.537 16.522 19.000 0.098 0.000 1.057 495 A HN 1.154 nan 8.150 nan 0.000 0.673 496 W N 0.542 121.886 121.300 0.074 0.000 2.355 496 W HA -0.059 4.601 4.660 0.000 0.000 0.309 496 W C 0.564 177.136 176.519 0.089 0.000 1.206 496 W CA 1.728 59.101 57.345 0.048 0.000 1.284 496 W CB -0.075 29.387 29.460 0.003 0.000 1.145 496 W HN 0.507 nan 8.180 nan 0.000 0.502 497 E N 2.220 122.601 120.200 0.302 0.000 2.465 497 E HA -0.097 4.253 4.350 0.000 0.000 0.260 497 E C -0.614 176.100 176.600 0.190 0.000 0.980 497 E CA 0.560 57.079 56.400 0.197 0.000 0.927 497 E CB 0.675 30.534 29.700 0.265 0.000 0.934 497 E HN -0.038 nan 8.360 nan 0.000 0.459 498 E N 3.723 123.946 120.200 0.038 0.000 2.161 498 E HA -0.032 4.318 4.350 0.000 0.000 0.263 498 E C 0.157 176.876 176.600 0.199 0.000 1.185 498 E CA 0.263 56.694 56.400 0.052 0.000 0.938 498 E CB -0.397 29.279 29.700 -0.040 0.000 1.023 498 E HN 0.345 nan 8.360 nan 0.000 0.433 499 H N 0.000 119.126 119.070 0.093 0.000 2.539 499 H HA 0.000 4.556 4.556 0.000 0.000 0.296 499 H CA 0.000 56.152 56.048 0.174 0.000 1.023 499 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 499 H HN 0.000 nan 8.280 nan 0.000 0.496