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_O 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 0.000 176.571 176.600 -0.048 0.000 1.382 2 E CA 0.000 56.376 56.400 -0.040 0.000 0.976 2 E CB 0.000 29.688 29.700 -0.021 0.000 0.812 3 K N 3.461 123.844 120.400 -0.029 0.000 2.245 3 K HA 0.065 4.385 4.320 0.000 0.000 0.281 3 K C 0.299 176.885 176.600 -0.022 0.000 1.079 3 K CA 0.527 56.801 56.287 -0.023 0.000 1.000 3 K CB -0.120 32.379 32.500 -0.001 0.000 1.038 3 K HN 0.286 nan 8.250 nan 0.000 0.430 4 K N 0.879 121.157 120.400 -0.203 0.000 2.438 4 K HA 0.161 4.481 4.320 0.000 0.000 0.205 4 K C -0.554 175.678 176.600 -0.613 0.000 1.033 4 K CA -0.295 55.805 56.287 -0.312 0.000 1.089 4 K CB 0.300 32.467 32.500 -0.556 0.000 0.857 4 K HN 0.169 nan 8.250 nan 0.000 0.522 5 Y N 0.320 120.519 120.300 -0.169 0.000 2.504 5 Y HA 0.444 4.994 4.550 0.000 0.000 0.344 5 Y C -0.648 174.948 175.900 -0.506 0.000 1.023 5 Y CA -1.555 56.370 58.100 -0.293 0.000 1.020 5 Y CB 1.498 39.891 38.460 -0.112 0.000 1.282 5 Y HN -0.128 nan 8.280 nan 0.000 0.454 6 I N 2.131 122.515 120.570 -0.310 0.000 2.525 6 I HA 0.637 4.807 4.170 0.000 0.000 0.301 6 I C -0.937 175.163 176.117 -0.029 0.000 0.992 6 I CA -0.679 60.466 61.300 -0.259 0.000 1.162 6 I CB 1.668 39.471 38.000 -0.328 0.000 1.332 6 I HN 0.344 nan 8.210 nan 0.000 0.458 7 V N 5.451 125.357 119.914 -0.013 0.000 2.588 7 V HA 0.773 4.893 4.120 0.000 0.000 0.304 7 V C -0.334 175.777 176.094 0.028 0.000 1.042 7 V CA -0.673 61.630 62.300 0.006 0.000 0.877 7 V CB 1.699 33.514 31.823 -0.013 0.000 0.996 7 V HN 0.791 nan 8.190 nan 0.000 0.425 8 A N 5.256 128.095 122.820 0.031 0.000 2.317 8 A HA 0.896 5.216 4.320 0.000 0.000 0.327 8 A C -1.262 176.333 177.584 0.020 0.000 1.178 8 A CA -0.478 51.581 52.037 0.035 0.000 0.817 8 A CB 0.923 19.945 19.000 0.037 0.000 1.189 8 A HN 0.627 nan 8.150 nan 0.000 0.489 9 L N 2.617 123.853 121.223 0.022 0.000 2.294 9 L HA 0.397 4.737 4.340 0.000 0.000 0.283 9 L C -0.449 176.434 176.870 0.022 0.000 1.015 9 L CA -0.034 54.815 54.840 0.015 0.000 0.831 9 L CB 1.416 43.482 42.059 0.012 0.000 1.217 9 L HN 0.683 nan 8.230 nan 0.000 0.420 10 D N 3.144 123.560 120.400 0.026 0.000 2.477 10 D HA 0.089 4.729 4.640 0.000 0.000 0.239 10 D C -0.503 175.834 176.300 0.060 0.000 1.102 10 D CA -0.297 53.727 54.000 0.039 0.000 0.901 10 D CB 0.868 41.690 40.800 0.037 0.000 1.026 10 D HN 0.271 nan 8.370 nan 0.000 0.515 11 Q N 2.781 122.620 119.800 0.064 0.000 2.423 11 Q HA 0.374 4.714 4.340 0.000 0.000 0.235 11 Q C 0.106 176.192 176.000 0.143 0.000 1.100 11 Q CA -0.425 55.431 55.803 0.088 0.000 0.908 11 Q CB 0.854 29.625 28.738 0.055 0.000 1.312 11 Q HN 0.604 nan 8.270 nan 0.000 0.497 12 G N 1.874 110.797 108.800 0.204 0.000 2.563 12 G HA2 0.189 4.149 3.960 0.000 0.000 0.283 12 G HA3 0.189 4.149 3.960 0.000 0.000 0.283 12 G C 0.743 175.881 174.900 0.397 0.000 1.309 12 G CA -0.122 45.129 45.100 0.252 0.000 1.022 12 G HN 0.576 nan 8.290 nan 0.000 0.501 13 T N -0.641 114.147 114.554 0.389 0.000 2.857 13 T HA -0.076 4.274 4.350 0.000 0.000 0.266 13 T C 2.281 177.101 174.700 0.199 0.000 1.048 13 T CA 1.845 64.233 62.100 0.479 0.000 1.139 13 T CB -0.212 68.968 68.868 0.520 0.000 0.874 13 T HN 0.687 nan 8.240 nan 0.000 0.455 14 T N -0.856 113.648 114.554 -0.083 0.000 3.044 14 T HA 0.403 4.753 4.350 0.000 0.000 0.260 14 T C 0.457 174.631 174.700 -0.878 0.000 1.019 14 T CA 0.058 61.803 62.100 -0.591 0.000 0.921 14 T CB 0.094 68.824 68.868 -0.230 0.000 1.053 14 T HN 0.438 nan 8.240 nan 0.000 0.533 15 S N -0.151 115.387 115.700 -0.270 0.000 2.580 15 S HA 0.571 5.041 4.470 0.000 0.000 0.281 15 S C -1.285 173.519 174.600 0.339 0.000 1.129 15 S CA -0.818 57.443 58.200 0.101 0.000 0.862 15 S CB 1.374 64.572 63.200 -0.003 0.000 1.090 15 S HN 0.127 nan 8.310 nan 0.000 0.451 16 S N 1.413 117.301 115.700 0.313 0.000 2.554 16 S HA 0.773 5.243 4.470 0.000 0.000 0.278 16 S C -0.093 174.555 174.600 0.079 0.000 1.242 16 S CA -0.773 57.519 58.200 0.153 0.000 1.051 16 S CB 1.068 64.306 63.200 0.064 0.000 0.986 16 S HN 0.779 nan 8.310 nan 0.000 0.502 17 R N 0.441 120.971 120.500 0.050 0.000 2.836 17 R HA 0.776 5.116 4.340 0.000 0.000 0.269 17 R C -1.882 174.423 176.300 0.007 0.000 1.010 17 R CA -0.650 55.466 56.100 0.027 0.000 0.930 17 R CB 1.567 31.890 30.300 0.039 0.000 1.218 17 R HN 0.728 nan 8.270 nan 0.000 0.473 18 A N 1.896 124.713 122.820 -0.004 0.000 2.488 18 A HA 0.614 4.934 4.320 0.000 0.000 0.298 18 A C -1.654 175.923 177.584 -0.013 0.000 1.044 18 A CA -0.573 51.456 52.037 -0.013 0.000 0.693 18 A CB 1.906 20.886 19.000 -0.033 0.000 1.272 18 A HN 0.345 nan 8.150 nan 0.000 0.402 19 V N 2.005 121.915 119.914 -0.006 0.000 2.588 19 V HA 0.526 4.646 4.120 0.000 0.000 0.304 19 V C -0.419 175.673 176.094 -0.005 0.000 1.042 19 V CA -0.696 61.603 62.300 -0.001 0.000 0.877 19 V CB 1.777 33.609 31.823 0.016 0.000 0.996 19 V HN 0.695 nan 8.190 nan 0.000 0.425 20 V N 6.021 125.920 119.914 -0.024 0.000 2.370 20 V HA 0.523 4.643 4.120 0.000 0.000 0.279 20 V C 0.083 176.192 176.094 0.025 0.000 1.029 20 V CA -0.279 61.988 62.300 -0.055 0.000 0.870 20 V CB 1.443 33.154 31.823 -0.186 0.000 0.984 20 V HN 0.893 nan 8.190 nan 0.000 0.451 21 M N 5.535 125.202 119.600 0.112 0.000 2.465 21 M HA 0.603 5.083 4.480 0.000 0.000 0.316 21 M C -1.192 175.351 176.300 0.404 0.000 1.121 21 M CA -0.551 54.898 55.300 0.248 0.000 0.934 21 M CB 2.208 34.966 32.600 0.263 0.000 1.692 21 M HN 0.725 nan 8.290 nan 0.000 0.444 22 D N 1.670 122.352 120.400 0.470 0.000 2.437 22 D HA 0.139 4.779 4.640 0.000 0.000 0.259 22 D C 0.684 177.379 176.300 0.657 0.000 1.118 22 D CA -0.039 54.275 54.000 0.524 0.000 1.017 22 D CB 0.414 41.479 40.800 0.442 0.000 1.120 22 D HN 0.836 nan 8.370 nan 0.000 0.541 23 H N -0.404 118.976 119.070 0.517 0.000 2.456 23 H HA -0.111 4.445 4.556 0.000 0.000 0.296 23 H C 0.143 175.781 175.328 0.517 0.000 1.079 23 H CA 1.151 57.409 56.048 0.349 0.000 1.322 23 H CB 0.394 30.021 29.762 -0.226 0.000 1.388 23 H HN 0.406 nan 8.280 nan 0.000 0.538 24 D N 0.397 121.032 120.400 0.393 0.000 2.352 24 D HA 0.071 4.711 4.640 0.000 0.000 0.232 24 D C 0.899 177.360 176.300 0.269 0.000 1.055 24 D CA 0.779 54.939 54.000 0.266 0.000 0.891 24 D CB -0.041 40.880 40.800 0.202 0.000 0.897 24 D HN 0.466 nan 8.370 nan 0.000 0.529 25 A N 0.934 124.029 122.820 0.458 0.000 2.822 25 A HA -0.227 4.093 4.320 0.000 0.000 0.287 25 A C -0.014 177.735 177.584 0.275 0.000 1.479 25 A CA 0.314 52.605 52.037 0.423 0.000 0.779 25 A CB -2.026 17.075 19.000 0.169 0.000 1.022 25 A HN 0.218 nan 8.150 nan 0.000 0.532 26 N N 0.261 119.124 118.700 0.271 0.000 2.430 26 N HA 0.520 5.260 4.740 0.000 0.000 0.292 26 N C 0.133 175.749 175.510 0.176 0.000 1.051 26 N CA -0.519 52.646 53.050 0.190 0.000 0.917 26 N CB 0.720 39.311 38.487 0.173 0.000 1.164 26 N HN 0.344 nan 8.380 nan 0.000 0.484 27 I N 3.239 123.882 120.570 0.121 0.000 2.517 27 I HA 0.020 4.190 4.170 0.000 0.000 0.285 27 I C 1.489 177.650 176.117 0.073 0.000 1.106 27 I CA 0.131 61.486 61.300 0.092 0.000 1.402 27 I CB 0.059 38.095 38.000 0.060 0.000 1.399 27 I HN 0.498 nan 8.210 nan 0.000 0.535 28 I N 4.062 124.665 120.570 0.055 0.000 2.810 28 I HA -0.019 4.151 4.170 0.000 0.000 0.262 28 I C 0.979 177.082 176.117 -0.022 0.000 1.131 28 I CA 0.726 62.038 61.300 0.020 0.000 1.453 28 I CB 0.219 38.214 38.000 -0.009 0.000 1.161 28 I HN 0.735 nan 8.210 nan 0.000 0.444 29 S N -0.756 114.920 115.700 -0.039 0.000 2.565 29 S HA 0.774 5.244 4.470 0.000 0.000 0.269 29 S C -1.238 173.342 174.600 -0.033 0.000 1.153 29 S CA -0.586 57.587 58.200 -0.045 0.000 0.835 29 S CB 1.569 64.725 63.200 -0.072 0.000 1.122 29 S HN -0.179 nan 8.310 nan 0.000 0.462 30 V N 1.397 121.295 119.914 -0.026 0.000 2.971 30 V HA 0.866 4.986 4.120 0.000 0.000 0.309 30 V C -0.386 175.695 176.094 -0.021 0.000 1.130 30 V CA -0.561 61.728 62.300 -0.018 0.000 0.964 30 V CB 2.180 34.000 31.823 -0.004 0.000 1.029 30 V HN 0.986 nan 8.190 nan 0.000 0.427 31 S N 1.662 117.350 115.700 -0.019 0.000 2.564 31 S HA 0.701 5.171 4.470 0.000 0.000 0.274 31 S C -1.479 173.115 174.600 -0.010 0.000 1.124 31 S CA -0.562 57.625 58.200 -0.021 0.000 0.869 31 S CB 2.131 65.311 63.200 -0.034 0.000 1.105 31 S HN 0.724 nan 8.310 nan 0.000 0.472 32 Q N 1.191 120.986 119.800 -0.007 0.000 2.389 32 Q HA 0.561 4.901 4.340 0.000 0.000 0.277 32 Q C -1.413 174.591 176.000 0.006 0.000 1.082 32 Q CA -0.661 55.145 55.803 0.006 0.000 0.810 32 Q CB 2.664 31.407 28.738 0.008 0.000 1.374 32 Q HN 0.537 nan 8.270 nan 0.000 0.422 33 R N 1.650 122.166 120.500 0.028 0.000 2.512 33 R HA 0.165 4.505 4.340 0.000 0.000 0.291 33 R C -0.907 175.439 176.300 0.077 0.000 1.097 33 R CA -0.388 55.732 56.100 0.035 0.000 0.940 33 R CB 1.288 31.601 30.300 0.022 0.000 1.198 33 R HN 0.537 nan 8.270 nan 0.000 0.429 34 E N 4.067 124.282 120.200 0.024 0.000 2.349 34 E HA 0.255 4.605 4.350 0.000 0.000 0.262 34 E C -0.402 176.229 176.600 0.052 0.000 1.088 34 E CA -0.329 56.047 56.400 -0.039 0.000 0.899 34 E CB 0.901 30.519 29.700 -0.137 0.000 1.044 34 E HN 0.325 nan 8.360 nan 0.000 0.420 35 F N -2.294 117.622 119.950 -0.056 0.000 2.613 35 F HA 0.434 4.961 4.527 0.000 0.000 0.314 35 F C -0.106 175.656 175.800 -0.064 0.000 1.075 35 F CA -1.648 56.311 58.000 -0.068 0.000 0.945 35 F CB 1.028 39.969 39.000 -0.099 0.000 1.310 35 F HN 0.422 nan 8.300 nan 0.000 0.467 36 E N 1.378 121.646 120.200 0.113 0.000 2.376 36 E HA 0.103 4.453 4.350 0.000 0.000 0.266 36 E C -0.976 175.662 176.600 0.063 0.000 1.009 36 E CA -0.395 56.017 56.400 0.020 0.000 0.902 36 E CB 0.845 30.560 29.700 0.024 0.000 0.972 36 E HN 0.677 nan 8.360 nan 0.000 0.439 37 Q N 4.198 123.929 119.800 -0.115 0.000 2.503 37 Q HA 0.283 4.623 4.340 0.000 0.000 0.227 37 Q C -1.030 174.636 176.000 -0.556 0.000 1.109 37 Q CA -0.290 55.393 55.803 -0.201 0.000 0.922 37 Q CB 0.438 29.008 28.738 -0.279 0.000 1.249 37 Q HN 0.544 nan 8.270 nan 0.000 0.530 38 I N 3.444 123.858 120.570 -0.260 0.000 2.471 38 I HA -0.010 4.160 4.170 0.000 0.000 0.286 38 I C -0.610 175.392 176.117 -0.191 0.000 1.079 38 I CA 0.167 61.323 61.300 -0.241 0.000 1.398 38 I CB 0.279 38.248 38.000 -0.052 0.000 1.403 38 I HN 0.469 nan 8.210 nan 0.000 0.530 39 Y N 7.700 128.033 120.300 0.054 0.000 2.747 39 Y HA 0.321 4.871 4.550 0.000 0.000 0.362 39 Y C -1.522 174.428 175.900 0.084 0.000 1.026 39 Y CA -2.889 55.253 58.100 0.070 0.000 1.135 39 Y CB -0.439 38.054 38.460 0.054 0.000 1.175 39 Y HN 0.537 nan 8.280 nan 0.000 0.643 40 P HA -0.231 nan 4.420 nan 0.000 0.219 40 P C -0.041 177.288 177.300 0.049 0.000 1.151 40 P CA 1.664 64.876 63.100 0.188 0.000 0.850 40 P CB 0.495 32.410 31.700 0.358 0.000 0.784 41 K N -4.643 115.774 120.400 0.027 0.000 2.774 41 K HA 0.245 4.566 4.320 0.000 0.000 0.283 41 K C -3.558 172.967 176.600 -0.124 0.000 1.050 41 K CA -1.719 54.478 56.287 -0.151 0.000 0.872 41 K CB 0.323 32.554 32.500 -0.448 0.000 1.434 41 K HN -0.361 nan 8.250 nan 0.000 0.372 42 P HA 0.007 nan 4.420 nan 0.000 0.256 42 P C 0.619 177.915 177.300 -0.007 0.000 1.173 42 P CA 2.031 65.099 63.100 -0.053 0.000 0.768 42 P CB -0.021 31.658 31.700 -0.035 0.000 0.758 43 G N 1.046 109.882 108.800 0.059 0.000 2.159 43 G HA2 -0.178 3.782 3.960 0.000 0.000 0.227 43 G HA3 -0.178 3.782 3.960 0.000 0.000 0.227 43 G C -0.754 174.380 174.900 0.390 0.000 0.986 43 G CA -0.755 44.440 45.100 0.159 0.000 0.651 43 G HN 0.340 nan 8.290 nan 0.000 0.523 44 W N -0.085 121.164 121.300 -0.084 0.000 2.587 44 W HA 0.719 5.379 4.660 0.000 0.000 0.324 44 W C -0.201 176.311 176.519 -0.012 0.000 1.040 44 W CA -1.288 56.010 57.345 -0.077 0.000 1.222 44 W CB 2.005 31.439 29.460 -0.043 0.000 1.381 44 W HN 0.283 nan 8.180 nan 0.000 0.483 45 V N 3.046 122.986 119.914 0.044 0.000 2.577 45 V HA 0.478 4.598 4.120 0.000 0.000 0.303 45 V C -0.298 175.698 176.094 -0.162 0.000 1.042 45 V CA -1.157 61.159 62.300 0.026 0.000 0.872 45 V CB 1.648 33.414 31.823 -0.094 0.000 0.998 45 V HN 0.508 nan 8.190 nan 0.000 0.423 46 E N 1.946 122.065 120.200 -0.135 0.000 2.404 46 E HA 0.725 5.075 4.350 0.000 0.000 0.264 46 E C -1.388 175.102 176.600 -0.183 0.000 0.946 46 E CA -0.997 55.304 56.400 -0.165 0.000 0.806 46 E CB 2.738 32.415 29.700 -0.039 0.000 1.334 46 E HN 0.813 nan 8.360 nan 0.000 0.429 47 H N -0.639 118.431 119.070 0.000 0.000 3.012 47 H HA 0.171 4.727 4.556 0.000 0.000 0.367 47 H C -1.451 173.856 175.328 -0.035 0.000 1.211 47 H CA -0.970 55.098 56.048 0.033 0.000 1.139 47 H CB 1.960 31.755 29.762 0.056 0.000 1.838 47 H HN 0.307 nan 8.280 nan 0.000 0.550 48 D N 2.452 122.915 120.400 0.104 0.000 2.313 48 D HA 0.109 4.749 4.640 0.000 0.000 0.239 48 D C -1.805 174.473 176.300 -0.037 0.000 1.142 48 D CA -2.322 51.684 54.000 0.010 0.000 0.847 48 D CB 1.718 42.533 40.800 0.026 0.000 1.082 48 D HN 0.239 nan 8.370 nan 0.000 0.480 49 P HA -0.154 nan 4.420 nan 0.000 0.217 49 P C 1.631 179.065 177.300 0.224 0.000 1.148 49 P CA 1.203 64.177 63.100 -0.211 0.000 0.828 49 P CB 0.222 31.552 31.700 -0.617 0.000 0.783 50 M N -1.239 118.467 119.600 0.177 0.000 2.160 50 M HA -0.079 4.401 4.480 0.000 0.000 0.264 50 M C 2.106 178.532 176.300 0.209 0.000 1.073 50 M CA 1.499 56.969 55.300 0.284 0.000 1.142 50 M CB -1.448 31.265 32.600 0.189 0.000 1.358 50 M HN 0.053 nan 8.290 nan 0.000 0.422 51 E N 0.539 120.786 120.200 0.078 0.000 2.118 51 E HA -0.166 4.184 4.350 0.000 0.000 0.195 51 E C 2.026 178.561 176.600 -0.109 0.000 0.992 51 E CA 0.973 57.375 56.400 0.003 0.000 0.804 51 E CB 0.066 29.776 29.700 0.016 0.000 0.741 51 E HN 0.419 nan 8.360 nan 0.000 0.458 52 I N 0.486 120.950 120.570 -0.176 0.000 2.076 52 I HA -0.309 3.861 4.170 0.000 0.000 0.237 52 I C 2.516 178.620 176.117 -0.022 0.000 1.059 52 I CA 1.388 62.509 61.300 -0.298 0.000 1.317 52 I CB -1.007 36.903 38.000 -0.151 0.000 1.037 52 I HN 0.473 nan 8.210 nan 0.000 0.398 53 W N 2.478 123.764 121.300 -0.024 0.000 2.290 53 W HA -0.375 4.285 4.660 0.000 0.000 0.323 53 W C 2.611 179.066 176.519 -0.108 0.000 1.260 53 W CA 1.999 59.283 57.345 -0.101 0.000 1.266 53 W CB -0.105 29.306 29.460 -0.083 0.000 1.149 53 W HN 0.205 nan 8.180 nan 0.000 0.482 54 A N 1.112 123.757 122.820 -0.291 0.000 1.851 54 A HA -0.312 4.008 4.320 0.000 0.000 0.216 54 A C 1.966 179.329 177.584 -0.369 0.000 1.195 54 A CA 3.607 55.380 52.037 -0.440 0.000 0.622 54 A CB -1.694 17.218 19.000 -0.146 0.000 0.831 54 A HN 0.507 nan 8.150 nan 0.000 0.444 55 T N -2.479 111.952 114.554 -0.204 0.000 2.759 55 T HA -0.257 4.093 4.350 0.000 0.000 0.269 55 T C 1.911 176.503 174.700 -0.180 0.000 1.042 55 T CA 1.822 63.841 62.100 -0.135 0.000 1.140 55 T CB -0.384 68.474 68.868 -0.017 0.000 0.864 55 T HN 0.407 nan 8.240 nan 0.000 0.455 56 Q N 1.006 120.667 119.800 -0.231 0.000 2.119 56 Q HA 0.029 4.369 4.340 0.000 0.000 0.201 56 Q C 2.529 178.340 176.000 -0.314 0.000 0.972 56 Q CA 1.602 57.282 55.803 -0.205 0.000 0.847 56 Q CB -0.745 27.926 28.738 -0.112 0.000 0.903 56 Q HN 0.577 nan 8.270 nan 0.000 0.433 57 S N -0.780 114.564 115.700 -0.594 0.000 2.335 57 S HA -0.148 4.322 4.470 0.000 0.000 0.216 57 S C 1.928 176.314 174.600 -0.356 0.000 1.032 57 S CA 1.520 59.340 58.200 -0.634 0.000 1.000 57 S CB -0.608 61.929 63.200 -1.105 0.000 0.928 57 S HN 0.701 nan 8.310 nan 0.000 0.434 58 S N 1.254 116.754 115.700 -0.332 0.000 2.392 58 S HA -0.194 4.276 4.470 0.000 0.000 0.232 58 S C 1.985 176.497 174.600 -0.146 0.000 1.041 58 S CA 2.076 60.152 58.200 -0.206 0.000 1.026 58 S CB -1.806 61.288 63.200 -0.177 0.000 0.845 58 S HN 0.768 nan 8.310 nan 0.000 0.465 59 T N 2.486 116.957 114.554 -0.139 0.000 2.737 59 T HA 0.000 4.350 4.350 0.000 0.000 0.265 59 T C 1.787 176.433 174.700 -0.089 0.000 1.038 59 T CA 1.088 63.133 62.100 -0.092 0.000 1.144 59 T CB -0.936 67.891 68.868 -0.070 0.000 0.866 59 T HN 0.360 nan 8.240 nan 0.000 0.434 60 L N 1.915 123.074 121.223 -0.107 0.000 2.021 60 L HA -0.133 4.207 4.340 0.000 0.000 0.215 60 L C 2.401 179.220 176.870 -0.085 0.000 1.074 60 L CA 1.664 56.450 54.840 -0.090 0.000 0.760 60 L CB -1.066 40.932 42.059 -0.102 0.000 0.889 60 L HN 0.171 nan 8.230 nan 0.000 0.433 61 V N -0.189 119.666 119.914 -0.100 0.000 2.237 61 V HA -0.293 3.827 4.120 0.000 0.000 0.245 61 V C 2.602 178.652 176.094 -0.072 0.000 1.046 61 V CA 2.061 64.311 62.300 -0.084 0.000 1.007 61 V CB -0.819 30.949 31.823 -0.091 0.000 0.638 61 V HN 0.595 nan 8.190 nan 0.000 0.445 62 E N 0.223 120.379 120.200 -0.073 0.000 2.065 62 E HA -0.266 4.084 4.350 0.000 0.000 0.201 62 E C 2.151 178.715 176.600 -0.060 0.000 1.016 62 E CA 2.555 58.918 56.400 -0.061 0.000 0.818 62 E CB -0.177 29.488 29.700 -0.057 0.000 0.749 62 E HN 0.537 nan 8.360 nan 0.000 0.453 63 V N 0.418 120.294 119.914 -0.062 0.000 2.278 63 V HA -0.321 3.799 4.120 0.000 0.000 0.251 63 V C 2.481 178.525 176.094 -0.083 0.000 1.062 63 V CA 1.993 64.253 62.300 -0.067 0.000 1.038 63 V CB -0.989 30.793 31.823 -0.069 0.000 0.646 63 V HN 0.235 nan 8.190 nan 0.000 0.447 64 L N 0.504 121.676 121.223 -0.085 0.000 2.027 64 L HA -0.066 4.274 4.340 0.000 0.000 0.206 64 L C 2.947 179.771 176.870 -0.077 0.000 1.074 64 L CA 1.665 56.448 54.840 -0.095 0.000 0.745 64 L CB -0.976 41.036 42.059 -0.078 0.000 0.898 64 L HN 0.356 nan 8.230 nan 0.000 0.433 65 A N 1.272 124.055 122.820 -0.061 0.000 1.859 65 A HA -0.311 4.009 4.320 0.000 0.000 0.218 65 A C 2.345 179.902 177.584 -0.046 0.000 1.209 65 A CA 2.663 54.671 52.037 -0.048 0.000 0.639 65 A CB -0.764 18.208 19.000 -0.045 0.000 0.835 65 A HN 0.531 nan 8.150 nan 0.000 0.450 66 K N -0.454 119.918 120.400 -0.048 0.000 2.103 66 K HA -0.003 4.317 4.320 0.000 0.000 0.207 66 K C 1.745 178.317 176.600 -0.045 0.000 1.048 66 K CA 1.615 57.877 56.287 -0.042 0.000 0.930 66 K CB -0.430 32.046 32.500 -0.040 0.000 0.716 66 K HN 0.349 nan 8.250 nan 0.000 0.444 67 A N 1.506 124.288 122.820 -0.064 0.000 2.238 67 A HA -0.030 4.290 4.320 0.000 0.000 0.208 67 A C 0.183 177.728 177.584 -0.066 0.000 1.177 67 A CA 0.623 52.613 52.037 -0.078 0.000 0.804 67 A CB -0.293 18.628 19.000 -0.132 0.000 0.823 67 A HN 0.548 nan 8.150 nan 0.000 0.482 68 D N -1.148 119.223 120.400 -0.050 0.000 2.699 68 D HA -0.146 4.494 4.640 0.000 0.000 0.239 68 D C -0.483 175.800 176.300 -0.027 0.000 1.136 68 D CA 0.751 54.733 54.000 -0.029 0.000 0.668 68 D CB -1.597 39.196 40.800 -0.011 0.000 1.060 68 D HN 0.478 nan 8.370 nan 0.000 0.429 69 I N 0.200 120.737 120.570 -0.055 0.000 2.648 69 I HA 0.396 4.566 4.170 0.000 0.000 0.304 69 I C 0.567 176.674 176.117 -0.016 0.000 1.009 69 I CA -0.585 60.689 61.300 -0.043 0.000 1.114 69 I CB 1.990 39.888 38.000 -0.170 0.000 1.293 69 I HN -0.012 nan 8.210 nan 0.000 0.449 70 S N 1.577 117.292 115.700 0.025 0.000 2.568 70 S HA 0.293 4.763 4.470 0.000 0.000 0.302 70 S C 0.911 175.528 174.600 0.028 0.000 1.082 70 S CA -0.619 57.592 58.200 0.019 0.000 1.009 70 S CB 1.685 64.899 63.200 0.023 0.000 1.069 70 S HN 0.749 nan 8.310 nan 0.000 0.500 71 S N 1.997 117.704 115.700 0.012 0.000 2.393 71 S HA -0.297 4.173 4.470 0.000 0.000 0.235 71 S C 1.313 175.926 174.600 0.023 0.000 1.061 71 S CA 1.915 60.122 58.200 0.011 0.000 1.129 71 S CB -1.168 62.034 63.200 0.003 0.000 1.011 71 S HN 0.941 nan 8.310 nan 0.000 0.436 72 D N 1.852 122.265 120.400 0.022 0.000 2.408 72 D HA -0.161 4.479 4.640 0.000 0.000 0.248 72 D C 1.055 177.377 176.300 0.036 0.000 1.122 72 D CA 0.666 54.679 54.000 0.022 0.000 0.964 72 D CB -0.454 40.355 40.800 0.016 0.000 0.884 72 D HN 0.820 nan 8.370 nan 0.000 0.524 73 Q N -0.548 119.292 119.800 0.067 0.000 2.140 73 Q HA 0.194 4.534 4.340 0.000 0.000 0.227 73 Q C -0.152 175.919 176.000 0.118 0.000 0.798 73 Q CA -0.596 55.267 55.803 0.099 0.000 0.987 73 Q CB 0.866 29.713 28.738 0.181 0.000 1.161 73 Q HN 0.080 nan 8.270 nan 0.000 0.480 74 I N 1.985 122.603 120.570 0.080 0.000 2.337 74 I HA 0.168 4.338 4.170 0.000 0.000 0.291 74 I C 1.179 177.282 176.117 -0.024 0.000 1.046 74 I CA -0.589 60.736 61.300 0.042 0.000 1.324 74 I CB 0.634 38.645 38.000 0.018 0.000 1.409 74 I HN 0.141 nan 8.210 nan 0.000 0.494 75 A N 5.333 128.090 122.820 -0.106 0.000 1.930 75 A HA 0.456 4.776 4.320 0.000 0.000 0.217 75 A C 1.034 178.559 177.584 -0.099 0.000 1.175 75 A CA 1.477 53.436 52.037 -0.130 0.000 0.627 75 A CB -0.013 18.818 19.000 -0.282 0.000 0.815 75 A HN 0.897 nan 8.150 nan 0.000 0.443 76 A N -2.293 120.456 122.820 -0.117 0.000 2.522 76 A HA 0.601 4.921 4.320 0.000 0.000 0.291 76 A C -1.576 175.995 177.584 -0.023 0.000 1.039 76 A CA -0.520 51.490 52.037 -0.044 0.000 0.643 76 A CB 0.104 19.095 19.000 -0.016 0.000 1.310 76 A HN 0.306 nan 8.150 nan 0.000 0.436 77 I N 0.891 121.478 120.570 0.027 0.000 2.436 77 I HA 0.571 4.741 4.170 0.000 0.000 0.289 77 I C 0.773 176.941 176.117 0.085 0.000 1.010 77 I CA -0.317 61.009 61.300 0.044 0.000 1.098 77 I CB 2.210 40.234 38.000 0.039 0.000 1.266 77 I HN 0.888 nan 8.210 nan 0.000 0.434 78 G N 6.631 115.484 108.800 0.087 0.000 2.477 78 G HA2 0.768 4.728 3.960 0.000 0.000 0.304 78 G HA3 0.768 4.728 3.960 0.000 0.000 0.304 78 G C -0.679 174.258 174.900 0.061 0.000 1.175 78 G CA -0.404 44.759 45.100 0.104 0.000 0.907 78 G HN 0.457 nan 8.290 nan 0.000 0.509 79 I N 0.942 121.535 120.570 0.039 0.000 2.548 79 I HA 0.299 4.469 4.170 0.000 0.000 0.287 79 I C -0.618 175.494 176.117 -0.009 0.000 1.103 79 I CA -0.528 60.775 61.300 0.006 0.000 1.049 79 I CB 2.312 40.296 38.000 -0.026 0.000 1.232 79 I HN 0.468 nan 8.210 nan 0.000 0.429 80 T N 3.723 118.278 114.554 0.003 0.000 2.893 80 T HA 0.661 5.011 4.350 0.000 0.000 0.291 80 T C -0.579 174.126 174.700 0.008 0.000 1.028 80 T CA -0.968 61.130 62.100 -0.005 0.000 0.995 80 T CB 2.412 71.280 68.868 -0.000 0.000 1.051 80 T HN 0.786 nan 8.240 nan 0.000 0.470 81 N N -0.018 118.682 118.700 0.000 0.000 2.972 81 N HA 0.432 5.172 4.740 0.000 0.000 0.262 81 N C -1.572 173.953 175.510 0.025 0.000 1.478 81 N CA -1.350 51.719 53.050 0.031 0.000 0.841 81 N CB 0.889 39.399 38.487 0.037 0.000 1.512 81 N HN 0.654 nan 8.380 nan 0.000 0.548 82 Q N 0.137 119.990 119.800 0.088 0.000 2.304 82 Q HA 0.372 4.712 4.340 0.000 0.000 0.260 82 Q C -0.326 175.706 176.000 0.054 0.000 0.965 82 Q CA -0.573 55.289 55.803 0.097 0.000 0.898 82 Q CB 1.022 29.957 28.738 0.329 0.000 1.196 82 Q HN 0.403 nan 8.270 nan 0.000 0.402 83 R N 1.789 122.227 120.500 -0.104 0.000 2.652 83 R HA 0.139 4.479 4.340 0.000 0.000 0.271 83 R C -0.068 176.249 176.300 0.029 0.000 1.129 83 R CA -0.498 55.552 56.100 -0.082 0.000 1.200 83 R CB 0.074 30.271 30.300 -0.171 0.000 1.146 83 R HN 0.838 nan 8.270 nan 0.000 0.581 84 E N -1.313 118.919 120.200 0.053 0.000 5.289 84 E HA -0.295 4.055 4.350 0.000 0.000 0.167 84 E C 0.137 176.864 176.600 0.211 0.000 1.276 84 E CA 2.376 58.856 56.400 0.133 0.000 2.067 84 E CB -1.650 28.095 29.700 0.074 0.000 1.871 84 E HN 0.887 nan 8.360 nan 0.000 0.359 85 T N 0.273 114.995 114.554 0.281 0.000 2.822 85 T HA 0.191 4.541 4.350 0.000 0.000 0.288 85 T C 0.196 174.983 174.700 0.145 0.000 0.991 85 T CA 0.667 62.902 62.100 0.224 0.000 1.176 85 T CB 0.618 69.656 68.868 0.283 0.000 0.951 85 T HN 0.139 nan 8.240 nan 0.000 0.526 86 T N 5.475 120.105 114.554 0.126 0.000 2.902 86 T HA 0.668 5.018 4.350 0.000 0.000 0.283 86 T C -0.083 174.655 174.700 0.063 0.000 1.009 86 T CA -0.597 61.595 62.100 0.153 0.000 1.051 86 T CB 0.465 69.474 68.868 0.235 0.000 0.999 86 T HN 0.688 nan 8.240 nan 0.000 0.474 87 I N 1.685 122.273 120.570 0.030 0.000 2.722 87 I HA 0.525 4.695 4.170 0.000 0.000 0.295 87 I C -1.169 175.079 176.117 0.220 0.000 1.161 87 I CA -1.145 60.152 61.300 -0.005 0.000 1.032 87 I CB 2.460 40.248 38.000 -0.354 0.000 1.244 87 I HN 0.234 nan 8.210 nan 0.000 0.421 88 V N 4.644 124.696 119.914 0.230 0.000 2.482 88 V HA 0.480 4.600 4.120 0.000 0.000 0.295 88 V C -1.132 175.122 176.094 0.267 0.000 1.026 88 V CA -0.385 62.042 62.300 0.213 0.000 0.856 88 V CB 1.421 33.315 31.823 0.119 0.000 1.001 88 V HN 0.873 nan 8.190 nan 0.000 0.424 89 W N 2.330 123.503 121.300 -0.212 0.000 3.017 89 W HA 0.768 5.428 4.660 0.000 0.000 0.341 89 W C -0.429 175.999 176.519 -0.151 0.000 1.180 89 W CA -1.056 56.180 57.345 -0.182 0.000 1.097 89 W CB 0.946 30.269 29.460 -0.228 0.000 1.468 89 W HN 0.357 nan 8.180 nan 0.000 0.584 90 E N 2.130 122.420 120.200 0.149 0.000 2.299 90 E HA -0.046 4.304 4.350 0.000 0.000 0.272 90 E C 1.150 177.795 176.600 0.076 0.000 1.043 90 E CA -0.189 56.240 56.400 0.049 0.000 0.895 90 E CB 1.462 31.235 29.700 0.122 0.000 1.011 90 E HN 0.447 nan 8.360 nan 0.000 0.432 91 K N 3.679 124.034 120.400 -0.075 0.000 2.057 91 K HA -0.197 4.123 4.320 0.000 0.000 0.207 91 K C 1.271 178.038 176.600 0.279 0.000 1.049 91 K CA 1.208 57.522 56.287 0.044 0.000 0.931 91 K CB 0.254 32.724 32.500 -0.051 0.000 0.714 91 K HN 0.388 nan 8.250 nan 0.000 0.440 92 E N 0.283 120.577 120.200 0.158 0.000 2.023 92 E HA -0.151 4.199 4.350 0.000 0.000 0.196 92 E C 2.001 178.719 176.600 0.196 0.000 1.003 92 E CA 2.205 58.695 56.400 0.150 0.000 0.809 92 E CB -0.410 29.342 29.700 0.087 0.000 0.755 92 E HN 0.613 nan 8.360 nan 0.000 0.449 93 T N -3.908 110.773 114.554 0.211 0.000 3.037 93 T HA 0.252 4.602 4.350 0.000 0.000 0.251 93 T C 1.425 176.316 174.700 0.319 0.000 1.079 93 T CA 0.875 63.101 62.100 0.211 0.000 1.067 93 T CB 0.319 69.284 68.868 0.162 0.000 0.948 93 T HN 0.273 nan 8.240 nan 0.000 0.496 94 G N 1.400 110.503 108.800 0.504 0.000 2.160 94 G HA2 -0.255 3.705 3.960 0.000 0.000 0.251 94 G HA3 -0.255 3.705 3.960 0.000 0.000 0.251 94 G C 0.016 175.152 174.900 0.393 0.000 1.008 94 G CA 0.386 45.880 45.100 0.657 0.000 0.724 94 G HN 0.954 nan 8.290 nan 0.000 0.514 95 K N 0.548 121.141 120.400 0.322 0.000 2.234 95 K HA 0.647 4.967 4.320 0.000 0.000 0.277 95 K C -2.243 174.484 176.600 0.211 0.000 1.038 95 K CA -1.602 54.815 56.287 0.216 0.000 0.888 95 K CB 1.114 33.709 32.500 0.158 0.000 1.091 95 K HN 0.141 nan 8.250 nan 0.000 0.467 96 P HA 0.099 nan 4.420 nan 0.000 0.267 96 P C 0.649 178.018 177.300 0.115 0.000 1.200 96 P CA -0.014 63.131 63.100 0.075 0.000 0.772 96 P CB 0.253 31.888 31.700 -0.108 0.000 0.855 97 I N -1.438 119.223 120.570 0.152 0.000 3.883 97 I HA 0.379 4.549 4.170 0.000 0.000 0.326 97 I C -0.261 176.016 176.117 0.268 0.000 1.283 97 I CA 0.248 61.648 61.300 0.166 0.000 1.161 97 I CB -0.117 37.968 38.000 0.142 0.000 1.012 97 I HN 0.106 nan 8.210 nan 0.000 0.421 98 Y N 0.983 121.326 120.300 0.073 0.000 2.380 98 Y HA 0.297 4.848 4.550 0.000 0.000 0.320 98 Y C -0.566 175.343 175.900 0.015 0.000 1.272 98 Y CA -1.307 56.846 58.100 0.089 0.000 1.165 98 Y CB 0.521 39.092 38.460 0.185 0.000 1.319 98 Y HN 0.005 nan 8.280 nan 0.000 0.443 99 N N 2.503 121.083 118.700 -0.200 0.000 2.058 99 N HA 0.070 4.810 4.740 0.000 0.000 0.272 99 N C -0.342 175.210 175.510 0.071 0.000 1.224 99 N CA 1.370 54.343 53.050 -0.128 0.000 0.826 99 N CB 0.530 38.833 38.487 -0.307 0.000 1.062 99 N HN 0.773 nan 8.380 nan 0.000 0.472 100 A N 3.102 125.907 122.820 -0.026 0.000 2.492 100 A HA 0.263 4.583 4.320 0.000 0.000 0.254 100 A C 0.481 178.059 177.584 -0.009 0.000 1.091 100 A CA -0.174 51.852 52.037 -0.017 0.000 0.768 100 A CB -0.154 18.826 19.000 -0.033 0.000 1.028 100 A HN 0.641 nan 8.150 nan 0.000 0.498 101 I N 4.124 124.676 120.570 -0.031 0.000 2.291 101 I HA 0.129 4.299 4.170 0.000 0.000 0.292 101 I C 0.539 176.579 176.117 -0.130 0.000 1.064 101 I CA -0.334 60.877 61.300 -0.148 0.000 1.269 101 I CB 1.054 38.902 38.000 -0.254 0.000 1.418 101 I HN 0.546 nan 8.210 nan 0.000 0.485 102 V N 8.608 128.391 119.914 -0.218 0.000 3.139 102 V HA -0.013 4.107 4.120 0.000 0.000 0.307 102 V C 1.245 177.267 176.094 -0.120 0.000 1.095 102 V CA 0.031 62.204 62.300 -0.213 0.000 1.160 102 V CB 0.784 32.312 31.823 -0.492 0.000 1.003 102 V HN 0.938 nan 8.190 nan 0.000 0.489 103 W N 3.128 124.417 121.300 -0.018 0.000 2.321 103 W HA -0.276 4.384 4.660 0.000 0.000 0.306 103 W C 1.555 177.996 176.519 -0.130 0.000 1.217 103 W CA 1.511 58.875 57.345 0.031 0.000 1.257 103 W CB -1.121 28.461 29.460 0.203 0.000 1.145 103 W HN 0.749 nan 8.180 nan 0.000 0.509 104 Q N 0.729 120.181 119.800 -0.581 0.000 2.364 104 Q HA -0.040 4.300 4.340 0.000 0.000 0.207 104 Q C 1.515 177.273 176.000 -0.403 0.000 0.970 104 Q CA 0.736 56.140 55.803 -0.665 0.000 0.888 104 Q CB -0.475 27.723 28.738 -0.900 0.000 0.951 104 Q HN 0.158 nan 8.270 nan 0.000 0.469 105 C N 1.908 120.999 119.300 -0.349 0.000 2.538 105 C HA -0.007 4.453 4.460 0.000 0.000 0.408 105 C C 1.370 176.178 174.990 -0.304 0.000 1.421 105 C CA -0.174 58.640 59.018 -0.341 0.000 1.642 105 C CB -0.004 27.460 27.740 -0.459 0.000 2.553 105 C HN 0.404 nan 8.230 nan 0.000 0.604 106 R N 3.844 124.198 120.500 -0.243 0.000 2.334 106 R HA 0.038 4.378 4.340 0.000 0.000 0.216 106 R C 2.342 178.530 176.300 -0.187 0.000 0.905 106 R CA 0.125 56.126 56.100 -0.164 0.000 1.064 106 R CB -0.454 29.811 30.300 -0.059 0.000 1.046 106 R HN 0.854 nan 8.270 nan 0.000 0.508 107 R N 0.811 121.053 120.500 -0.430 0.000 2.105 107 R HA -0.090 4.250 4.340 0.000 0.000 0.239 107 R C 0.810 176.986 176.300 -0.206 0.000 1.135 107 R CA 2.033 57.919 56.100 -0.356 0.000 0.967 107 R CB -1.210 28.451 30.300 -1.065 0.000 0.861 107 R HN 0.026 nan 8.270 nan 0.000 0.442 108 T N -1.335 113.060 114.554 -0.264 0.000 3.320 108 T HA 0.194 4.544 4.350 0.000 0.000 0.262 108 T C 1.807 176.472 174.700 -0.059 0.000 1.187 108 T CA 0.620 62.656 62.100 -0.107 0.000 1.038 108 T CB -0.042 68.777 68.868 -0.082 0.000 0.939 108 T HN 0.399 nan 8.240 nan 0.000 0.550 109 A N 1.802 124.576 122.820 -0.077 0.000 1.902 109 A HA -0.106 4.214 4.320 0.000 0.000 0.217 109 A C 2.359 179.913 177.584 -0.049 0.000 1.181 109 A CA 1.673 53.658 52.037 -0.088 0.000 0.623 109 A CB -0.738 18.128 19.000 -0.224 0.000 0.818 109 A HN 0.499 nan 8.150 nan 0.000 0.443 110 E N 0.355 120.539 120.200 -0.026 0.000 2.070 110 E HA -0.182 4.168 4.350 0.000 0.000 0.197 110 E C 1.792 178.124 176.600 -0.447 0.000 1.004 110 E CA 1.583 57.911 56.400 -0.120 0.000 0.805 110 E CB -0.372 29.325 29.700 -0.006 0.000 0.744 110 E HN 0.667 nan 8.360 nan 0.000 0.451 111 I N -0.234 120.181 120.570 -0.259 0.000 2.127 111 I HA -0.376 3.794 4.170 0.000 0.000 0.241 111 I C 2.369 178.384 176.117 -0.171 0.000 1.075 111 I CA 1.119 62.273 61.300 -0.242 0.000 1.334 111 I CB -0.743 37.243 38.000 -0.024 0.000 1.040 111 I HN 0.229 nan 8.210 nan 0.000 0.405 112 C N 0.801 120.062 119.300 -0.066 0.000 2.396 112 C HA -0.172 4.288 4.460 0.000 0.000 0.277 112 C C 2.744 177.748 174.990 0.022 0.000 1.231 112 C CA 0.758 59.783 59.018 0.013 0.000 1.775 112 C CB -1.110 26.656 27.740 0.044 0.000 2.036 112 C HN 0.505 nan 8.230 nan 0.000 0.484 113 E N 0.363 120.532 120.200 -0.053 0.000 2.023 113 E HA -0.178 4.172 4.350 0.000 0.000 0.196 113 E C 1.886 178.609 176.600 0.205 0.000 1.003 113 E CA 1.596 58.027 56.400 0.051 0.000 0.809 113 E CB -0.581 29.155 29.700 0.061 0.000 0.755 113 E HN 0.708 nan 8.360 nan 0.000 0.449 114 H N 0.524 119.651 119.070 0.095 0.000 2.253 114 H HA -0.122 4.434 4.556 0.000 0.000 0.296 114 H C 2.233 177.599 175.328 0.063 0.000 1.074 114 H CA 0.791 56.882 56.048 0.071 0.000 1.263 114 H CB -0.899 28.899 29.762 0.059 0.000 1.363 114 H HN 0.053 nan 8.280 nan 0.000 0.489 115 L N 1.120 122.460 121.223 0.195 0.000 2.077 115 L HA -0.346 3.994 4.340 0.000 0.000 0.231 115 L C 2.545 179.486 176.870 0.119 0.000 1.100 115 L CA 1.974 56.888 54.840 0.124 0.000 0.819 115 L CB -1.505 40.610 42.059 0.094 0.000 0.913 115 L HN 0.157 nan 8.230 nan 0.000 0.446 116 K N -1.294 119.183 120.400 0.128 0.000 2.015 116 K HA -0.223 4.097 4.320 0.000 0.000 0.216 116 K C 2.102 178.768 176.600 0.111 0.000 1.052 116 K CA 1.457 57.816 56.287 0.119 0.000 0.937 116 K CB -0.727 31.854 32.500 0.134 0.000 0.719 116 K HN 0.373 nan 8.250 nan 0.000 0.446 117 R N 1.270 121.850 120.500 0.134 0.000 2.133 117 R HA -0.216 4.124 4.340 0.000 0.000 0.245 117 R C 1.532 177.875 176.300 0.071 0.000 1.137 117 R CA 2.657 58.822 56.100 0.108 0.000 0.947 117 R CB -0.878 29.505 30.300 0.137 0.000 0.865 117 R HN 0.568 nan 8.270 nan 0.000 0.437 118 D N -1.052 119.391 120.400 0.071 0.000 2.352 118 D HA 0.111 4.751 4.640 0.000 0.000 0.232 118 D C 0.685 177.009 176.300 0.040 0.000 1.055 118 D CA 0.776 54.801 54.000 0.041 0.000 0.891 118 D CB -0.014 40.803 40.800 0.030 0.000 0.897 118 D HN 0.495 nan 8.370 nan 0.000 0.529 119 G N 0.939 109.773 108.800 0.056 0.000 2.363 119 G HA2 -0.255 3.705 3.960 0.000 0.000 0.286 119 G HA3 -0.255 3.705 3.960 0.000 0.000 0.286 119 G C 0.428 175.365 174.900 0.062 0.000 0.975 119 G CA 0.024 45.158 45.100 0.057 0.000 1.309 119 G HN 0.333 nan 8.290 nan 0.000 0.491 120 L N 0.148 121.415 121.223 0.074 0.000 2.556 120 L HA 0.271 4.611 4.340 0.000 0.000 0.226 120 L C 2.280 179.224 176.870 0.123 0.000 1.089 120 L CA 0.687 55.589 54.840 0.104 0.000 0.864 120 L CB -0.244 41.865 42.059 0.083 0.000 1.067 120 L HN 0.422 nan 8.230 nan 0.000 0.477 121 E N 1.251 121.504 120.200 0.087 0.000 2.755 121 E HA -0.407 3.943 4.350 0.000 0.000 0.241 121 E C 1.392 178.028 176.600 0.060 0.000 0.977 121 E CA 2.913 59.353 56.400 0.066 0.000 1.398 121 E CB -0.338 29.395 29.700 0.055 0.000 1.343 121 E HN 0.660 nan 8.360 nan 0.000 0.482 122 D N -0.876 119.562 120.400 0.062 0.000 2.075 122 D HA -0.154 4.486 4.640 0.000 0.000 0.196 122 D C 1.841 178.160 176.300 0.031 0.000 0.985 122 D CA 1.461 55.482 54.000 0.034 0.000 0.834 122 D CB -0.894 39.922 40.800 0.028 0.000 0.987 122 D HN 0.329 nan 8.370 nan 0.000 0.452 123 Y N 1.188 121.484 120.300 -0.007 0.000 1.980 123 Y HA -0.402 4.148 4.550 0.000 0.000 0.249 123 Y C 2.123 178.018 175.900 -0.009 0.000 1.215 123 Y CA 1.763 59.858 58.100 -0.008 0.000 1.075 123 Y CB -0.772 37.687 38.460 -0.001 0.000 0.894 123 Y HN -0.053 nan 8.280 nan 0.000 0.503 124 I N 0.207 120.910 120.570 0.221 0.000 2.068 124 I HA -0.410 3.760 4.170 0.000 0.000 0.238 124 I C 2.769 178.857 176.117 -0.048 0.000 1.046 124 I CA 2.376 63.742 61.300 0.110 0.000 1.306 124 I CB -0.690 37.368 38.000 0.097 0.000 1.023 124 I HN 0.252 nan 8.210 nan 0.000 0.399 125 R N 0.447 120.923 120.500 -0.039 0.000 2.103 125 R HA -0.202 4.138 4.340 0.000 0.000 0.242 125 R C 2.254 178.510 176.300 -0.073 0.000 1.142 125 R CA 2.203 58.266 56.100 -0.061 0.000 0.960 125 R CB -0.260 30.015 30.300 -0.041 0.000 0.858 125 R HN 0.344 nan 8.270 nan 0.000 0.439 126 S N 0.329 115.955 115.700 -0.123 0.000 2.368 126 S HA -0.066 4.404 4.470 0.000 0.000 0.224 126 S C 1.437 175.942 174.600 -0.158 0.000 1.029 126 S CA 1.704 59.805 58.200 -0.164 0.000 0.988 126 S CB -0.302 62.771 63.200 -0.212 0.000 0.838 126 S HN 0.566 nan 8.310 nan 0.000 0.462 127 N N 0.502 119.025 118.700 -0.296 0.000 2.336 127 N HA -0.019 4.721 4.740 0.000 0.000 0.177 127 N C 1.959 177.428 175.510 -0.068 0.000 1.018 127 N CA 1.371 54.294 53.050 -0.211 0.000 0.878 127 N CB -0.065 38.112 38.487 -0.518 0.000 0.997 127 N HN 0.537 nan 8.380 nan 0.000 0.433 128 T N -3.731 110.777 114.554 -0.077 0.000 2.983 128 T HA 0.335 4.685 4.350 0.000 0.000 0.250 128 T C 1.686 176.334 174.700 -0.087 0.000 1.037 128 T CA 0.921 62.981 62.100 -0.068 0.000 1.142 128 T CB 0.255 69.070 68.868 -0.089 0.000 0.876 128 T HN 0.252 nan 8.240 nan 0.000 0.455 129 G N 1.185 109.935 108.800 -0.082 0.000 2.238 129 G HA2 -0.132 3.829 3.960 0.000 0.000 0.217 129 G HA3 -0.132 3.829 3.960 0.000 0.000 0.217 129 G C 0.044 174.875 174.900 -0.114 0.000 0.996 129 G CA 0.022 45.084 45.100 -0.064 0.000 0.632 129 G HN 0.607 nan 8.290 nan 0.000 0.503 130 L N 0.300 121.391 121.223 -0.219 0.000 2.479 130 L HA 0.734 5.074 4.340 0.000 0.000 0.248 130 L C 0.772 177.502 176.870 -0.234 0.000 1.205 130 L CA -0.707 53.909 54.840 -0.374 0.000 0.817 130 L CB 0.982 42.564 42.059 -0.795 0.000 1.162 130 L HN -0.002 nan 8.230 nan 0.000 0.486 131 V N 0.855 120.634 119.914 -0.225 0.000 2.864 131 V HA 0.367 4.487 4.120 0.000 0.000 0.314 131 V C 0.086 176.186 176.094 0.009 0.000 1.073 131 V CA -0.691 61.494 62.300 -0.192 0.000 0.956 131 V CB 2.459 33.925 31.823 -0.594 0.000 1.023 131 V HN 0.420 nan 8.190 nan 0.000 0.435 132 I N 4.568 125.151 120.570 0.022 0.000 2.494 132 I HA 0.259 4.429 4.170 0.000 0.000 0.289 132 I C -0.164 176.055 176.117 0.170 0.000 1.106 132 I CA 0.785 62.158 61.300 0.121 0.000 1.369 132 I CB -0.082 37.980 38.000 0.103 0.000 1.410 132 I HN 0.560 nan 8.210 nan 0.000 0.523 133 D N 8.331 128.886 120.400 0.260 0.000 2.706 133 D HA 0.217 4.857 4.640 0.000 0.000 0.225 133 D C -2.331 174.064 176.300 0.157 0.000 1.241 133 D CA -1.285 52.842 54.000 0.211 0.000 0.784 133 D CB 3.160 44.090 40.800 0.216 0.000 1.521 133 D HN 0.026 nan 8.370 nan 0.000 0.461 134 P HA -0.097 nan 4.420 nan 0.000 0.228 134 P C 1.262 178.571 177.300 0.015 0.000 1.151 134 P CA 0.514 63.620 63.100 0.011 0.000 0.770 134 P CB -0.035 31.625 31.700 -0.067 0.000 0.786 135 Y N 0.709 120.887 120.300 -0.203 0.000 2.207 135 Y HA -0.119 4.431 4.550 0.000 0.000 0.287 135 Y C 0.538 176.230 175.900 -0.347 0.000 1.156 135 Y CA 0.285 58.154 58.100 -0.385 0.000 1.182 135 Y CB -1.082 36.959 38.460 -0.700 0.000 0.979 135 Y HN -0.200 nan 8.280 nan 0.000 0.521 136 F N -0.894 119.152 119.950 0.158 0.000 2.397 136 F HA 0.339 4.866 4.527 0.000 0.000 0.331 136 F C 1.794 177.612 175.800 0.029 0.000 1.090 136 F CA -0.279 57.719 58.000 -0.002 0.000 1.065 136 F CB 0.601 39.572 39.000 -0.049 0.000 1.184 136 F HN -0.376 nan 8.300 nan 0.000 0.499 137 S N 1.830 117.686 115.700 0.259 0.000 2.401 137 S HA -0.272 4.198 4.470 0.000 0.000 0.236 137 S C 2.332 176.986 174.600 0.090 0.000 1.058 137 S CA 2.024 60.336 58.200 0.187 0.000 1.151 137 S CB -0.981 62.367 63.200 0.246 0.000 1.049 137 S HN 1.040 nan 8.310 nan 0.000 0.432 138 G N 1.699 110.537 108.800 0.063 0.000 2.839 138 G HA2 -0.411 3.549 3.960 0.000 0.000 0.221 138 G HA3 -0.411 3.549 3.960 0.000 0.000 0.221 138 G C 1.553 176.455 174.900 0.003 0.000 1.271 138 G CA 2.816 47.912 45.100 -0.006 0.000 0.789 138 G HN 0.620 nan 8.290 nan 0.000 0.659 139 T N 0.570 115.155 114.554 0.051 0.000 2.594 139 T HA -0.299 4.051 4.350 0.000 0.000 0.266 139 T C 2.042 176.768 174.700 0.043 0.000 1.070 139 T CA 1.966 64.095 62.100 0.049 0.000 1.166 139 T CB -0.562 68.338 68.868 0.054 0.000 0.862 139 T HN 0.479 nan 8.240 nan 0.000 0.436 140 K N 0.635 121.043 120.400 0.012 0.000 2.005 140 K HA -0.201 4.119 4.320 0.000 0.000 0.229 140 K C 2.370 179.002 176.600 0.054 0.000 1.050 140 K CA 2.181 58.453 56.287 -0.026 0.000 0.994 140 K CB -1.214 31.276 32.500 -0.016 0.000 0.736 140 K HN 0.215 nan 8.250 nan 0.000 0.448 141 V N 1.370 121.308 119.914 0.041 0.000 2.236 141 V HA -0.404 3.716 4.120 0.000 0.000 0.255 141 V C 2.388 178.503 176.094 0.035 0.000 1.068 141 V CA 2.513 64.826 62.300 0.021 0.000 1.044 141 V CB -0.644 31.097 31.823 -0.138 0.000 0.653 141 V HN 0.455 nan 8.190 nan 0.000 0.448 142 K N -1.115 119.293 120.400 0.014 0.000 2.015 142 K HA -0.319 4.001 4.320 0.000 0.000 0.216 142 K C 2.029 178.674 176.600 0.076 0.000 1.052 142 K CA 2.614 58.914 56.287 0.020 0.000 0.937 142 K CB -0.539 31.975 32.500 0.024 0.000 0.719 142 K HN 0.581 nan 8.250 nan 0.000 0.446 143 W N 1.661 122.906 121.300 -0.091 0.000 2.304 143 W HA -0.262 4.398 4.660 0.000 0.000 0.315 143 W C 1.614 178.061 176.519 -0.121 0.000 1.233 143 W CA 2.012 59.293 57.345 -0.107 0.000 1.261 143 W CB -0.086 29.274 29.460 -0.167 0.000 1.150 143 W HN 0.097 nan 8.180 nan 0.000 0.494 144 I N 0.281 121.056 120.570 0.343 0.000 2.163 144 I HA -0.345 3.825 4.170 0.000 0.000 0.243 144 I C 2.371 178.469 176.117 -0.032 0.000 1.085 144 I CA 1.560 62.958 61.300 0.163 0.000 1.347 144 I CB -1.294 36.788 38.000 0.136 0.000 1.044 144 I HN 0.113 nan 8.210 nan 0.000 0.408 145 L N 0.367 121.574 121.223 -0.028 0.000 2.046 145 L HA -0.239 4.101 4.340 0.000 0.000 0.208 145 L C 2.315 179.110 176.870 -0.125 0.000 1.077 145 L CA 1.366 56.165 54.840 -0.068 0.000 0.747 145 L CB -0.672 41.350 42.059 -0.061 0.000 0.896 145 L HN 0.222 nan 8.230 nan 0.000 0.432 146 D N -1.086 119.225 120.400 -0.148 0.000 2.104 146 D HA -0.243 4.397 4.640 0.000 0.000 0.194 146 D C 2.064 178.187 176.300 -0.294 0.000 0.994 146 D CA 1.342 55.226 54.000 -0.194 0.000 0.830 146 D CB -0.280 40.406 40.800 -0.189 0.000 0.959 146 D HN 0.387 nan 8.370 nan 0.000 0.452 147 H N 0.537 119.259 119.070 -0.580 0.000 2.423 147 H HA -0.028 4.528 4.556 0.000 0.000 0.297 147 H C -0.011 175.124 175.328 -0.321 0.000 1.075 147 H CA 0.677 56.328 56.048 -0.663 0.000 1.342 147 H CB 0.171 29.096 29.762 -1.396 0.000 1.395 147 H HN -0.110 nan 8.280 nan 0.000 0.530 148 V N 2.733 122.446 119.914 -0.334 0.000 2.509 148 V HA 0.021 4.141 4.120 0.000 0.000 0.284 148 V C 1.423 177.401 176.094 -0.193 0.000 1.047 148 V CA -0.525 61.620 62.300 -0.259 0.000 0.952 148 V CB 2.017 33.799 31.823 -0.069 0.000 0.988 148 V HN 0.331 nan 8.190 nan 0.000 0.469 149 E N 3.901 123.997 120.200 -0.174 0.000 2.028 149 E HA -0.245 4.105 4.350 0.000 0.000 0.217 149 E C 1.983 178.532 176.600 -0.085 0.000 1.039 149 E CA 2.171 58.498 56.400 -0.120 0.000 0.882 149 E CB -0.344 29.299 29.700 -0.095 0.000 0.794 149 E HN 0.942 nan 8.360 nan 0.000 0.488 150 G N 0.235 108.998 108.800 -0.061 0.000 2.551 150 G HA2 -0.122 3.839 3.960 0.000 0.000 0.216 150 G HA3 -0.122 3.839 3.960 0.000 0.000 0.216 150 G C 1.513 176.383 174.900 -0.050 0.000 1.137 150 G CA 0.990 46.060 45.100 -0.049 0.000 0.798 150 G HN 0.285 nan 8.290 nan 0.000 0.536 151 S N 1.447 117.116 115.700 -0.052 0.000 2.343 151 S HA -0.458 4.012 4.470 0.000 0.000 0.324 151 S C 2.054 176.619 174.600 -0.058 0.000 1.144 151 S CA 1.818 59.987 58.200 -0.051 0.000 1.548 151 S CB -0.756 62.412 63.200 -0.054 0.000 1.368 151 S HN 0.480 nan 8.310 nan 0.000 0.477 152 R N 1.038 121.500 120.500 -0.063 0.000 2.162 152 R HA -0.199 4.141 4.340 0.000 0.000 0.245 152 R C 2.636 178.902 176.300 -0.057 0.000 1.129 152 R CA 2.041 58.103 56.100 -0.063 0.000 0.940 152 R CB -0.401 29.862 30.300 -0.061 0.000 0.875 152 R HN 0.501 nan 8.270 nan 0.000 0.437 153 E N 0.350 120.520 120.200 -0.050 0.000 2.013 153 E HA -0.232 4.118 4.350 0.000 0.000 0.202 153 E C 1.970 178.543 176.600 -0.045 0.000 1.018 153 E CA 1.864 58.238 56.400 -0.043 0.000 0.834 153 E CB -0.234 29.444 29.700 -0.036 0.000 0.770 153 E HN 0.396 nan 8.360 nan 0.000 0.459 154 R N 0.547 121.021 120.500 -0.044 0.000 2.174 154 R HA -0.177 4.163 4.340 0.000 0.000 0.253 154 R C 2.323 178.586 176.300 -0.061 0.000 1.165 154 R CA 1.411 57.484 56.100 -0.045 0.000 0.984 154 R CB -0.652 29.623 30.300 -0.042 0.000 0.873 154 R HN 0.131 nan 8.270 nan 0.000 0.456 155 A N 1.992 124.770 122.820 -0.070 0.000 1.877 155 A HA -0.165 4.155 4.320 0.000 0.000 0.216 155 A C 2.221 179.756 177.584 -0.081 0.000 1.186 155 A CA 1.292 53.276 52.037 -0.089 0.000 0.620 155 A CB -0.344 18.602 19.000 -0.090 0.000 0.822 155 A HN 0.261 nan 8.150 nan 0.000 0.443 156 R N -0.665 119.797 120.500 -0.064 0.000 2.066 156 R HA -0.038 4.302 4.340 0.000 0.000 0.232 156 R C 2.194 178.469 176.300 -0.042 0.000 1.131 156 R CA 1.250 57.319 56.100 -0.052 0.000 0.955 156 R CB -0.400 29.874 30.300 -0.044 0.000 0.851 156 R HN 0.476 nan 8.270 nan 0.000 0.432 157 R N 0.216 120.692 120.500 -0.040 0.000 2.293 157 R HA -0.039 4.301 4.340 0.000 0.000 0.219 157 R C 1.033 177.312 176.300 -0.036 0.000 1.091 157 R CA 0.751 56.832 56.100 -0.031 0.000 1.004 157 R CB -0.200 30.084 30.300 -0.027 0.000 0.865 157 R HN 0.485 nan 8.270 nan 0.000 0.469 158 G N 1.876 110.644 108.800 -0.053 0.000 2.221 158 G HA2 -0.298 3.662 3.960 0.000 0.000 0.265 158 G HA3 -0.298 3.662 3.960 0.000 0.000 0.265 158 G C 0.429 175.282 174.900 -0.078 0.000 1.041 158 G CA 0.686 45.745 45.100 -0.069 0.000 0.807 158 G HN 0.593 nan 8.290 nan 0.000 0.502 159 E N -1.059 119.097 120.200 -0.074 0.000 2.442 159 E HA 0.249 4.599 4.350 0.000 0.000 0.195 159 E C 1.157 177.685 176.600 -0.121 0.000 1.030 159 E CA -0.036 56.324 56.400 -0.067 0.000 0.869 159 E CB 0.583 30.262 29.700 -0.035 0.000 0.857 159 E HN 0.542 nan 8.360 nan 0.000 0.505 160 L N 1.949 123.079 121.223 -0.155 0.000 2.307 160 L HA 0.414 4.754 4.340 0.000 0.000 0.282 160 L C -0.324 176.328 176.870 -0.363 0.000 1.051 160 L CA -0.564 54.138 54.840 -0.230 0.000 0.804 160 L CB 1.429 43.394 42.059 -0.156 0.000 1.197 160 L HN 0.073 nan 8.230 nan 0.000 0.431 161 L N 3.159 124.005 121.223 -0.629 0.000 2.381 161 L HA 0.511 4.851 4.340 0.000 0.000 0.268 161 L C -1.121 175.155 176.870 -0.990 0.000 0.997 161 L CA -0.598 53.646 54.840 -0.993 0.000 0.818 161 L CB 2.528 43.535 42.059 -1.753 0.000 1.310 161 L HN 0.413 nan 8.230 nan 0.000 0.416 162 F N 2.112 121.625 119.950 -0.728 0.000 2.546 162 F HA 0.870 5.397 4.527 0.000 0.000 0.320 162 F C -0.147 175.605 175.800 -0.081 0.000 1.076 162 F CA -0.402 57.382 58.000 -0.360 0.000 0.928 162 F CB 2.136 41.017 39.000 -0.199 0.000 1.189 162 F HN 0.377 nan 8.300 nan 0.000 0.465 163 G N 2.009 110.059 108.800 -1.249 0.000 2.547 163 G HA2 0.477 4.437 3.960 0.000 0.000 0.291 163 G HA3 0.477 4.437 3.960 0.000 0.000 0.291 163 G C -1.414 173.016 174.900 -0.783 0.000 1.471 163 G CA -0.412 44.041 45.100 -1.078 0.000 0.798 163 G HN 0.834 nan 8.290 nan 0.000 0.504 164 T N -1.199 113.077 114.554 -0.463 0.000 2.849 164 T HA 0.499 4.849 4.350 0.000 0.000 0.276 164 T C 1.653 176.338 174.700 -0.025 0.000 0.971 164 T CA -0.037 61.976 62.100 -0.145 0.000 0.949 164 T CB 1.343 70.193 68.868 -0.030 0.000 1.093 164 T HN 0.464 nan 8.240 nan 0.000 0.545 165 V N 2.216 122.149 119.914 0.032 0.000 2.231 165 V HA -0.256 3.864 4.120 0.000 0.000 0.248 165 V C 2.803 178.953 176.094 0.093 0.000 1.054 165 V CA 2.576 64.930 62.300 0.091 0.000 1.015 165 V CB -1.068 30.818 31.823 0.104 0.000 0.638 165 V HN 1.085 nan 8.190 nan 0.000 0.444 166 D N -0.318 120.099 120.400 0.028 0.000 2.157 166 D HA -0.255 4.385 4.640 0.000 0.000 0.191 166 D C 1.901 178.205 176.300 0.005 0.000 1.004 166 D CA 2.376 56.368 54.000 -0.014 0.000 0.854 166 D CB -1.166 39.585 40.800 -0.082 0.000 0.936 166 D HN 0.465 nan 8.370 nan 0.000 0.446 167 T N 0.248 114.817 114.554 0.025 0.000 2.580 167 T HA -0.220 4.130 4.350 0.000 0.000 0.265 167 T C 1.517 176.344 174.700 0.211 0.000 1.063 167 T CA 1.611 63.770 62.100 0.099 0.000 1.170 167 T CB -0.944 67.969 68.868 0.075 0.000 0.863 167 T HN 0.455 nan 8.240 nan 0.000 0.418 168 W N 1.958 123.214 121.300 -0.073 0.000 2.301 168 W HA -0.217 4.443 4.660 0.000 0.000 0.325 168 W C 1.950 178.356 176.519 -0.189 0.000 1.250 168 W CA 1.146 58.307 57.345 -0.307 0.000 1.261 168 W CB -0.673 28.518 29.460 -0.448 0.000 1.157 168 W HN 0.205 nan 8.180 nan 0.000 0.473 169 L N 0.512 121.663 121.223 -0.120 0.000 1.978 169 L HA -0.332 4.008 4.340 0.000 0.000 0.218 169 L C 2.663 179.444 176.870 -0.149 0.000 1.075 169 L CA 2.169 56.905 54.840 -0.173 0.000 0.767 169 L CB -1.205 40.875 42.059 0.036 0.000 0.890 169 L HN 0.079 nan 8.230 nan 0.000 0.434 170 I N -1.480 119.074 120.570 -0.028 0.000 2.151 170 I HA -0.364 3.806 4.170 0.000 0.000 0.243 170 I C 2.341 178.470 176.117 0.021 0.000 1.080 170 I CA 1.872 63.174 61.300 0.004 0.000 1.339 170 I CB -0.294 37.715 38.000 0.016 0.000 1.039 170 I HN 0.370 nan 8.210 nan 0.000 0.409 171 W N 1.745 122.955 121.300 -0.150 0.000 2.318 171 W HA -0.291 4.369 4.660 -0.000 0.000 0.313 171 W C 2.486 178.801 176.519 -0.340 0.000 1.221 171 W CA 1.678 58.946 57.345 -0.129 0.000 1.266 171 W CB -0.118 29.332 29.460 -0.017 0.000 1.150 171 W HN -0.116 nan 8.180 nan 0.000 0.496 172 K N -0.126 120.061 120.400 -0.356 0.000 2.063 172 K HA -0.164 4.156 4.320 0.000 0.000 0.208 172 K C 1.874 178.118 176.600 -0.592 0.000 1.048 172 K CA 2.168 57.913 56.287 -0.903 0.000 0.928 172 K CB -1.085 30.127 32.500 -2.147 0.000 0.713 172 K HN 0.392 nan 8.250 nan 0.000 0.442 173 M N 0.626 120.052 119.600 -0.289 0.000 2.460 173 M HA -0.064 4.416 4.480 0.000 0.000 0.263 173 M C 1.098 177.343 176.300 -0.092 0.000 1.071 173 M CA 1.377 56.659 55.300 -0.030 0.000 1.096 173 M CB -0.511 32.125 32.600 0.060 0.000 1.408 173 M HN 0.033 nan 8.290 nan 0.000 0.463 174 T N -2.630 111.812 114.554 -0.187 0.000 3.293 174 T HA 0.172 4.523 4.350 0.000 0.000 0.276 174 T C 0.230 174.737 174.700 -0.321 0.000 1.003 174 T CA -0.598 61.389 62.100 -0.189 0.000 0.916 174 T CB 0.075 68.866 68.868 -0.129 0.000 1.134 174 T HN 0.395 nan 8.240 nan 0.000 0.530 175 Q N 0.717 120.287 119.800 -0.385 0.000 2.411 175 Q HA -0.258 4.082 4.340 0.000 0.000 0.305 175 Q C 1.211 176.773 176.000 -0.731 0.000 1.273 175 Q CA 1.068 56.588 55.803 -0.471 0.000 0.895 175 Q CB -2.936 25.639 28.738 -0.272 0.000 1.198 175 Q HN 1.466 nan 8.270 nan 0.000 0.470 176 G N -0.156 107.901 108.800 -1.240 0.000 2.187 176 G HA2 -0.418 3.542 3.960 0.000 0.000 0.261 176 G HA3 -0.418 3.542 3.960 0.000 0.000 0.261 176 G C 0.980 175.439 174.900 -0.736 0.000 1.000 176 G CA 0.863 44.781 45.100 -1.970 0.000 0.718 176 G HN 0.533 nan 8.290 nan 0.000 0.519 177 R N -0.984 119.255 120.500 -0.436 0.000 2.148 177 R HA 0.250 4.590 4.340 0.000 0.000 0.223 177 R C 1.269 177.544 176.300 -0.041 0.000 1.088 177 R CA 1.374 57.369 56.100 -0.175 0.000 0.985 177 R CB 0.235 30.460 30.300 -0.125 0.000 0.880 177 R HN 0.787 nan 8.270 nan 0.000 0.451 178 V N 0.136 120.045 119.914 -0.009 0.000 2.638 178 V HA 0.310 4.430 4.120 0.000 0.000 0.306 178 V C -1.704 174.622 176.094 0.387 0.000 1.052 178 V CA -0.920 61.476 62.300 0.160 0.000 0.885 178 V CB 1.742 33.637 31.823 0.119 0.000 0.999 178 V HN 0.183 nan 8.190 nan 0.000 0.424 179 H N 5.140 124.373 119.070 0.272 0.000 2.541 179 H HA 0.750 5.306 4.556 0.000 0.000 0.246 179 H C -0.976 174.460 175.328 0.179 0.000 1.341 179 H CA 0.306 56.538 56.048 0.306 0.000 1.469 179 H CB 1.095 31.041 29.762 0.307 0.000 1.472 179 H HN 0.852 nan 8.280 nan 0.000 0.503 180 V N 2.870 122.791 119.914 0.012 0.000 3.160 180 V HA 0.811 4.931 4.120 0.000 0.000 0.310 180 V C -1.072 174.946 176.094 -0.126 0.000 1.181 180 V CA 0.078 62.321 62.300 -0.095 0.000 1.047 180 V CB 2.144 33.964 31.823 -0.005 0.000 1.068 180 V HN 0.691 nan 8.190 nan 0.000 0.441 181 T N 0.823 115.283 114.554 -0.157 0.000 2.716 181 T HA 0.555 4.905 4.350 0.000 0.000 0.286 181 T C -1.465 173.060 174.700 -0.292 0.000 1.052 181 T CA 0.056 62.041 62.100 -0.190 0.000 1.024 181 T CB 1.743 70.545 68.868 -0.111 0.000 1.349 181 T HN 1.199 nan 8.240 nan 0.000 0.525 182 D N -0.518 119.694 120.400 -0.313 0.000 2.592 182 D HA 0.267 4.907 4.640 0.000 0.000 0.259 182 D C 0.551 176.578 176.300 -0.455 0.000 1.144 182 D CA -0.499 53.279 54.000 -0.369 0.000 1.080 182 D CB 0.387 41.047 40.800 -0.232 0.000 1.225 182 D HN 0.500 nan 8.370 nan 0.000 0.619 183 Y N 0.147 120.292 120.300 -0.257 0.000 2.092 183 Y HA -0.192 4.358 4.550 0.000 0.000 0.282 183 Y C 2.945 178.651 175.900 -0.322 0.000 1.126 183 Y CA 2.458 60.349 58.100 -0.348 0.000 1.111 183 Y CB -1.315 37.018 38.460 -0.212 0.000 0.987 183 Y HN 0.617 nan 8.280 nan 0.000 0.489 184 T N -1.304 113.218 114.554 -0.054 0.000 2.624 184 T HA -0.356 3.994 4.350 0.000 0.000 0.266 184 T C 1.700 176.332 174.700 -0.114 0.000 1.050 184 T CA 2.150 64.200 62.100 -0.084 0.000 1.163 184 T CB -1.169 67.648 68.868 -0.084 0.000 0.861 184 T HN 0.393 nan 8.240 nan 0.000 0.443 185 N N 1.895 120.511 118.700 -0.140 0.000 2.025 185 N HA 0.011 4.751 4.740 0.000 0.000 0.194 185 N C 2.397 177.828 175.510 -0.132 0.000 1.044 185 N CA 1.552 54.529 53.050 -0.122 0.000 0.851 185 N CB -0.605 37.814 38.487 -0.113 0.000 1.036 185 N HN 0.593 nan 8.380 nan 0.000 0.422 186 A N 0.489 123.129 122.820 -0.301 0.000 1.908 186 A HA -0.201 4.119 4.320 0.000 0.000 0.218 186 A C 2.096 179.509 177.584 -0.285 0.000 1.181 186 A CA 2.047 53.813 52.037 -0.451 0.000 0.627 186 A CB -1.115 17.063 19.000 -1.370 0.000 0.818 186 A HN 0.462 nan 8.150 nan 0.000 0.445 187 S N -0.955 114.602 115.700 -0.238 0.000 2.571 187 S HA -0.111 4.359 4.470 0.000 0.000 0.245 187 S C 1.471 176.062 174.600 -0.015 0.000 0.976 187 S CA 1.116 59.328 58.200 0.021 0.000 0.954 187 S CB -0.335 62.876 63.200 0.018 0.000 0.756 187 S HN 0.562 nan 8.310 nan 0.000 0.535 188 R N 0.406 120.891 120.500 -0.025 0.000 2.437 188 R HA 0.138 4.478 4.340 0.000 0.000 0.257 188 R C 1.991 178.307 176.300 0.027 0.000 0.927 188 R CA 0.959 57.032 56.100 -0.045 0.000 1.078 188 R CB -0.192 30.101 30.300 -0.011 0.000 1.161 188 R HN 0.751 nan 8.270 nan 0.000 0.529 189 T N -2.168 112.454 114.554 0.114 0.000 3.014 189 T HA 0.030 4.380 4.350 0.000 0.000 0.263 189 T C 1.336 176.105 174.700 0.116 0.000 1.078 189 T CA 0.457 62.671 62.100 0.190 0.000 1.135 189 T CB 0.144 69.213 68.868 0.334 0.000 0.895 189 T HN 0.188 nan 8.240 nan 0.000 0.480 190 M N -0.467 119.167 119.600 0.057 0.000 3.011 190 M HA -0.136 4.344 4.480 0.000 0.000 0.216 190 M C -0.496 175.877 176.300 0.122 0.000 0.564 190 M CA 0.503 55.811 55.300 0.013 0.000 0.816 190 M CB -1.427 31.161 32.600 -0.019 0.000 2.914 190 M HN 0.431 nan 8.290 nan 0.000 0.348 191 L N -0.884 120.487 121.223 0.248 0.000 3.229 191 L HA 0.413 4.753 4.340 0.000 0.000 0.286 191 L C -0.311 176.920 176.870 0.601 0.000 1.239 191 L CA -0.197 54.851 54.840 0.346 0.000 1.035 191 L CB 0.629 42.840 42.059 0.253 0.000 1.408 191 L HN 0.252 nan 8.230 nan 0.000 0.593 192 F N 1.154 121.225 119.950 0.202 0.000 2.539 192 F HA 0.440 4.967 4.527 0.000 0.000 0.318 192 F C -0.024 175.763 175.800 -0.023 0.000 1.135 192 F CA -0.845 57.166 58.000 0.018 0.000 0.915 192 F CB 1.379 40.258 39.000 -0.202 0.000 1.176 192 F HN -0.129 nan 8.300 nan 0.000 0.440 193 N N 6.452 124.852 118.700 -0.500 0.000 2.405 193 N HA 0.073 4.813 4.740 0.000 0.000 0.260 193 N C 1.001 176.202 175.510 -0.515 0.000 1.152 193 N CA -0.001 52.825 53.050 -0.374 0.000 0.948 193 N CB 0.688 39.008 38.487 -0.278 0.000 1.111 193 N HN 0.851 nan 8.380 nan 0.000 0.485 194 I N 1.387 121.793 120.570 -0.273 0.000 3.444 194 I HA 0.013 4.183 4.170 0.000 0.000 0.287 194 I C 0.697 176.552 176.117 -0.437 0.000 1.302 194 I CA 0.740 61.880 61.300 -0.266 0.000 1.368 194 I CB -0.121 37.795 38.000 -0.140 0.000 1.048 194 I HN 0.443 nan 8.210 nan 0.000 0.487 195 H N -0.617 118.399 119.070 -0.091 0.000 2.695 195 H HA 0.181 4.737 4.556 0.000 0.000 0.267 195 H C 1.766 177.035 175.328 -0.098 0.000 0.973 195 H CA 0.944 56.955 56.048 -0.061 0.000 1.223 195 H CB 0.300 30.000 29.762 -0.104 0.000 1.442 195 H HN 0.271 nan 8.280 nan 0.000 0.478 196 T N 0.939 115.475 114.554 -0.031 0.000 2.937 196 T HA 0.038 4.388 4.350 0.000 0.000 0.260 196 T C 0.351 174.945 174.700 -0.176 0.000 1.051 196 T CA 0.478 62.521 62.100 -0.095 0.000 1.141 196 T CB 0.031 68.825 68.868 -0.124 0.000 0.879 196 T HN 0.147 nan 8.240 nan 0.000 0.459 197 L N 1.569 122.581 121.223 -0.352 0.000 3.471 197 L HA -0.062 4.278 4.340 0.000 0.000 0.454 197 L C -0.556 176.024 176.870 -0.482 0.000 1.286 197 L CA 0.288 54.885 54.840 -0.405 0.000 0.872 197 L CB -2.249 39.733 42.059 -0.129 0.000 1.842 197 L HN 0.373 nan 8.230 nan 0.000 0.801 198 D N -1.849 117.964 120.400 -0.977 0.000 2.622 198 D HA 0.467 5.107 4.640 0.000 0.000 0.255 198 D C -0.665 175.250 176.300 -0.642 0.000 1.246 198 D CA -0.545 53.091 54.000 -0.608 0.000 0.795 198 D CB 0.756 41.462 40.800 -0.156 0.000 1.369 198 D HN 0.065 nan 8.370 nan 0.000 0.425 199 W N 1.468 122.797 121.300 0.048 0.000 2.314 199 W HA 0.097 4.757 4.660 0.000 0.000 0.339 199 W C 0.826 177.342 176.519 -0.005 0.000 1.293 199 W CA -0.060 57.346 57.345 0.102 0.000 1.288 199 W CB 0.352 29.891 29.460 0.133 0.000 1.186 199 W HN 0.166 nan 8.180 nan 0.000 0.566 200 D N 4.028 124.594 120.400 0.277 0.000 2.393 200 D HA -0.038 4.602 4.640 0.000 0.000 0.232 200 D C 0.820 177.218 176.300 0.163 0.000 1.192 200 D CA 0.023 54.129 54.000 0.177 0.000 0.882 200 D CB 0.543 41.455 40.800 0.186 0.000 1.038 200 D HN 0.432 nan 8.370 nan 0.000 0.499 201 D N 3.421 123.897 120.400 0.125 0.000 2.126 201 D HA -0.251 4.390 4.640 0.000 0.000 0.190 201 D C 1.647 177.971 176.300 0.039 0.000 1.001 201 D CA 1.121 55.167 54.000 0.077 0.000 0.841 201 D CB 0.214 41.049 40.800 0.058 0.000 0.949 201 D HN 0.531 nan 8.370 nan 0.000 0.446 202 K N -0.070 120.352 120.400 0.036 0.000 2.044 202 K HA -0.212 4.108 4.320 0.000 0.000 0.210 202 K C 2.176 178.729 176.600 -0.078 0.000 1.049 202 K CA 1.169 57.409 56.287 -0.078 0.000 0.927 202 K CB -0.046 32.295 32.500 -0.265 0.000 0.713 202 K HN -0.073 nan 8.250 nan 0.000 0.443 203 M N 0.947 120.561 119.600 0.023 0.000 2.163 203 M HA -0.197 4.283 4.480 0.000 0.000 0.258 203 M C 2.225 178.530 176.300 0.009 0.000 1.071 203 M CA 1.605 56.935 55.300 0.051 0.000 1.093 203 M CB -1.134 31.559 32.600 0.154 0.000 1.285 203 M HN 0.153 nan 8.290 nan 0.000 0.420 204 L N -0.481 120.754 121.223 0.020 0.000 2.081 204 L HA -0.222 4.118 4.340 0.000 0.000 0.212 204 L C 2.524 179.368 176.870 -0.043 0.000 1.080 204 L CA 2.041 56.862 54.840 -0.032 0.000 0.754 204 L CB -1.372 40.664 42.059 -0.039 0.000 0.893 204 L HN 0.390 nan 8.230 nan 0.000 0.433 205 E N -0.167 120.012 120.200 -0.035 0.000 2.033 205 E HA -0.242 4.108 4.350 0.000 0.000 0.199 205 E C 2.343 178.913 176.600 -0.049 0.000 1.011 205 E CA 1.682 58.056 56.400 -0.044 0.000 0.815 205 E CB -0.747 28.923 29.700 -0.050 0.000 0.755 205 E HN 0.414 nan 8.360 nan 0.000 0.451 206 V N -0.097 119.783 119.914 -0.058 0.000 2.515 206 V HA -0.048 4.072 4.120 0.000 0.000 0.250 206 V C 2.398 178.477 176.094 -0.026 0.000 1.058 206 V CA 2.286 64.558 62.300 -0.048 0.000 1.064 206 V CB -0.439 31.345 31.823 -0.066 0.000 0.675 206 V HN 0.526 nan 8.190 nan 0.000 0.461 207 L N 0.124 121.330 121.223 -0.029 0.000 2.492 207 L HA 0.223 4.563 4.340 0.000 0.000 0.223 207 L C 0.834 177.682 176.870 -0.038 0.000 1.132 207 L CA 0.938 55.764 54.840 -0.024 0.000 0.850 207 L CB -0.281 41.759 42.059 -0.032 0.000 0.966 207 L HN 0.449 nan 8.230 nan 0.000 0.454 208 D N 1.312 121.684 120.400 -0.047 0.000 3.241 208 D HA -0.168 4.472 4.640 0.000 0.000 0.248 208 D C -0.761 175.492 176.300 -0.078 0.000 1.093 208 D CA 0.412 54.380 54.000 -0.054 0.000 0.940 208 D CB -0.691 40.084 40.800 -0.043 0.000 0.980 208 D HN 0.101 nan 8.370 nan 0.000 0.421 209 I N 2.359 122.870 120.570 -0.098 0.000 2.623 209 I HA 0.211 4.381 4.170 0.000 0.000 0.275 209 I C -2.098 173.930 176.117 -0.147 0.000 1.108 209 I CA -1.631 59.584 61.300 -0.142 0.000 1.120 209 I CB 1.357 39.235 38.000 -0.203 0.000 1.249 209 I HN -0.063 nan 8.210 nan 0.000 0.500 210 P HA -0.113 nan 4.420 nan 0.000 0.252 210 P C 1.041 178.256 177.300 -0.142 0.000 1.136 210 P CA 0.524 63.559 63.100 -0.109 0.000 0.778 210 P CB 0.364 32.005 31.700 -0.097 0.000 0.722 211 R N 3.616 124.042 120.500 -0.124 0.000 2.170 211 R HA -0.241 4.099 4.340 0.000 0.000 0.242 211 R C 1.353 177.572 176.300 -0.135 0.000 1.145 211 R CA 1.649 57.657 56.100 -0.153 0.000 0.984 211 R CB -0.168 30.090 30.300 -0.070 0.000 0.869 211 R HN 0.318 nan 8.270 nan 0.000 0.455 212 E N -0.293 119.853 120.200 -0.089 0.000 2.339 212 E HA -0.208 4.142 4.350 0.000 0.000 0.201 212 E C 1.544 178.096 176.600 -0.081 0.000 1.015 212 E CA 1.336 57.697 56.400 -0.065 0.000 0.841 212 E CB -0.013 29.649 29.700 -0.064 0.000 0.754 212 E HN 0.443 nan 8.360 nan 0.000 0.508 213 M N -0.257 119.271 119.600 -0.120 0.000 2.486 213 M HA 0.115 4.595 4.480 0.000 0.000 0.264 213 M C 0.526 176.821 176.300 -0.009 0.000 1.125 213 M CA 0.301 55.529 55.300 -0.120 0.000 1.144 213 M CB 0.034 32.538 32.600 -0.160 0.000 1.353 213 M HN 0.037 nan 8.290 nan 0.000 0.466 214 L N 0.249 121.417 121.223 -0.091 0.000 2.479 214 L HA 0.480 4.820 4.340 0.000 0.000 0.249 214 L C -2.462 174.436 176.870 0.047 0.000 1.178 214 L CA -1.963 52.816 54.840 -0.102 0.000 0.811 214 L CB -0.755 40.815 42.059 -0.816 0.000 1.187 214 L HN -0.144 nan 8.230 nan 0.000 0.480 215 P HA 0.338 nan 4.420 nan 0.000 0.290 215 P C -1.716 175.633 177.300 0.082 0.000 1.307 215 P CA -0.904 61.938 63.100 -0.429 0.000 0.948 215 P CB 1.156 32.330 31.700 -0.877 0.000 1.312 216 E N -0.119 120.088 120.200 0.012 0.000 2.328 216 E HA 0.224 4.574 4.350 0.000 0.000 0.265 216 E C -0.326 176.275 176.600 0.001 0.000 1.057 216 E CA -0.201 56.247 56.400 0.081 0.000 0.916 216 E CB -0.217 29.525 29.700 0.071 0.000 0.993 216 E HN 0.066 nan 8.360 nan 0.000 0.446 217 V N 5.415 125.304 119.914 -0.041 0.000 2.427 217 V HA 0.179 4.299 4.120 0.000 0.000 0.268 217 V C 0.652 176.495 176.094 -0.420 0.000 1.046 217 V CA -0.204 61.904 62.300 -0.322 0.000 0.970 217 V CB -0.034 31.459 31.823 -0.549 0.000 1.001 217 V HN 0.603 nan 8.190 nan 0.000 0.476 218 R N 3.621 123.864 120.500 -0.429 0.000 3.055 218 R HA 0.644 4.984 4.340 0.000 0.000 0.231 218 R C -0.274 175.797 176.300 -0.382 0.000 1.443 218 R CA -1.202 54.725 56.100 -0.290 0.000 1.063 218 R CB 1.571 31.908 30.300 0.061 0.000 1.514 218 R HN 0.768 nan 8.270 nan 0.000 0.510 219 R N -0.498 119.997 120.500 -0.009 0.000 2.308 219 R HA 0.246 4.586 4.340 0.000 0.000 0.305 219 R C 0.415 176.817 176.300 0.169 0.000 1.053 219 R CA -0.263 55.915 56.100 0.131 0.000 0.957 219 R CB 0.872 31.315 30.300 0.239 0.000 1.022 219 R HN 0.508 nan 8.270 nan 0.000 0.461 220 S N 1.517 117.283 115.700 0.110 0.000 2.434 220 S HA -0.249 4.221 4.470 0.000 0.000 0.243 220 S C 0.954 175.637 174.600 0.137 0.000 1.045 220 S CA 1.747 59.983 58.200 0.061 0.000 1.019 220 S CB -0.299 62.861 63.200 -0.067 0.000 0.811 220 S HN 0.786 nan 8.310 nan 0.000 0.485 221 S N 0.258 116.017 115.700 0.100 0.000 2.652 221 S HA 0.617 5.087 4.470 0.000 0.000 0.252 221 S C -0.963 173.615 174.600 -0.038 0.000 1.219 221 S CA -0.706 57.542 58.200 0.081 0.000 1.151 221 S CB 0.942 64.186 63.200 0.074 0.000 1.080 221 S HN 0.377 nan 8.310 nan 0.000 0.481 222 E N 2.210 122.240 120.200 -0.283 0.000 2.447 222 E HA 0.437 4.787 4.350 0.000 0.000 0.279 222 E C -1.631 174.419 176.600 -0.918 0.000 1.053 222 E CA -0.859 55.235 56.400 -0.510 0.000 0.840 222 E CB 1.893 31.272 29.700 -0.535 0.000 1.409 222 E HN 0.421 nan 8.360 nan 0.000 0.461 223 V N 3.288 122.852 119.914 -0.585 0.000 2.368 223 V HA 0.129 4.249 4.120 0.000 0.000 0.266 223 V C -0.315 175.537 176.094 -0.403 0.000 1.045 223 V CA 0.166 62.202 62.300 -0.440 0.000 0.899 223 V CB 0.215 31.936 31.823 -0.169 0.000 1.006 223 V HN 0.628 nan 8.190 nan 0.000 0.470 224 Y N 3.513 123.819 120.300 0.011 0.000 2.503 224 Y HA 0.568 5.118 4.550 0.000 0.000 0.278 224 Y C 1.439 177.347 175.900 0.013 0.000 1.111 224 Y CA 0.451 58.556 58.100 0.009 0.000 1.270 224 Y CB 0.257 38.721 38.460 0.006 0.000 1.063 224 Y HN 0.715 nan 8.280 nan 0.000 0.548 225 G N -0.281 108.605 108.800 0.142 0.000 2.399 225 G HA2 0.488 4.449 3.960 0.000 0.000 0.256 225 G HA3 0.488 4.449 3.960 0.000 0.000 0.256 225 G C -1.916 173.021 174.900 0.062 0.000 1.236 225 G CA -0.896 44.254 45.100 0.084 0.000 0.914 225 G HN 0.109 nan 8.290 nan 0.000 0.482 226 Q N -1.504 118.320 119.800 0.039 0.000 2.522 226 Q HA 0.735 5.075 4.340 0.000 0.000 0.285 226 Q C -1.083 174.924 176.000 0.012 0.000 0.982 226 Q CA -0.870 54.949 55.803 0.027 0.000 0.805 226 Q CB 2.024 30.771 28.738 0.016 0.000 1.457 226 Q HN 0.673 nan 8.270 nan 0.000 0.394 227 T N 0.641 115.202 114.554 0.012 0.000 2.900 227 T HA 0.554 4.904 4.350 0.000 0.000 0.295 227 T C -1.580 173.121 174.700 0.001 0.000 1.044 227 T CA -0.663 61.440 62.100 0.005 0.000 0.995 227 T CB 1.125 70.004 68.868 0.020 0.000 1.072 227 T HN 0.611 nan 8.240 nan 0.000 0.473 228 N N 3.452 122.149 118.700 -0.005 0.000 2.457 228 N HA 0.332 5.072 4.740 0.000 0.000 0.250 228 N C 0.550 176.058 175.510 -0.004 0.000 0.982 228 N CA -0.788 52.258 53.050 -0.007 0.000 0.941 228 N CB 0.216 38.696 38.487 -0.013 0.000 1.120 228 N HN 0.688 nan 8.380 nan 0.000 0.505 229 I N 0.678 121.244 120.570 -0.006 0.000 3.927 229 I HA 0.567 4.737 4.170 0.000 0.000 0.332 229 I C 0.757 176.865 176.117 -0.015 0.000 1.485 229 I CA -0.457 60.836 61.300 -0.012 0.000 1.131 229 I CB -0.289 37.700 38.000 -0.018 0.000 1.092 229 I HN 0.525 nan 8.210 nan 0.000 0.410 230 G N 1.072 109.865 108.800 -0.012 0.000 2.660 230 G HA2 0.277 4.237 3.960 0.000 0.000 0.215 230 G HA3 0.277 4.237 3.960 0.000 0.000 0.215 230 G C 0.142 175.036 174.900 -0.010 0.000 1.345 230 G CA -0.275 44.818 45.100 -0.012 0.000 0.877 230 G HN 1.653 nan 8.290 nan 0.000 0.549 231 G N -2.113 106.681 108.800 -0.010 0.000 2.482 231 G HA2 0.510 4.470 3.960 0.000 0.000 0.214 231 G HA3 0.510 4.470 3.960 0.000 0.000 0.214 231 G C 0.523 175.420 174.900 -0.005 0.000 1.271 231 G CA 1.329 46.425 45.100 -0.007 0.000 0.944 231 G HN 2.674 nan 8.290 nan 0.000 0.568 232 K N 0.323 120.721 120.400 -0.002 0.000 2.436 232 K HA 0.634 4.954 4.320 0.000 0.000 0.282 232 K C 1.370 177.969 176.600 -0.002 0.000 1.044 232 K CA 1.149 57.435 56.287 -0.001 0.000 1.028 232 K CB -0.113 32.387 32.500 0.001 0.000 0.919 232 K HN 2.399 nan 8.250 nan 0.000 0.474 233 G N 0.331 109.129 108.800 -0.003 0.000 2.460 233 G HA2 0.436 4.396 3.960 0.000 0.000 0.230 233 G HA3 0.436 4.396 3.960 0.000 0.000 0.230 233 G C 1.310 176.208 174.900 -0.004 0.000 1.248 233 G CA 0.698 45.796 45.100 -0.004 0.000 0.863 233 G HN 2.220 nan 8.290 nan 0.000 0.549 234 G N 0.297 109.094 108.800 -0.005 0.000 2.246 234 G HA2 -0.153 3.807 3.960 0.000 0.000 0.273 234 G HA3 -0.153 3.807 3.960 0.000 0.000 0.273 234 G C 0.349 175.247 174.900 -0.004 0.000 1.055 234 G CA 0.609 45.707 45.100 -0.005 0.000 0.851 234 G HN 1.064 nan 8.290 nan 0.000 0.500 235 T N 0.891 115.443 114.554 -0.003 0.000 2.797 235 T HA 0.701 5.051 4.350 0.000 0.000 0.279 235 T C 0.021 174.720 174.700 -0.002 0.000 0.991 235 T CA -0.650 61.450 62.100 -0.002 0.000 0.979 235 T CB 1.245 70.113 68.868 0.000 0.000 0.943 235 T HN 0.335 nan 8.240 nan 0.000 0.444 236 R N 2.948 123.448 120.500 -0.001 0.000 2.628 236 R HA 0.539 4.879 4.340 0.000 0.000 0.288 236 R C -0.771 175.531 176.300 0.003 0.000 0.980 236 R CA -0.712 55.388 56.100 -0.000 0.000 0.891 236 R CB 1.755 32.054 30.300 -0.001 0.000 1.188 236 R HN 0.604 nan 8.270 nan 0.000 0.450 237 I N 3.530 124.103 120.570 0.006 0.000 2.359 237 I HA 0.342 4.512 4.170 0.000 0.000 0.294 237 I C -2.034 174.094 176.117 0.019 0.000 0.987 237 I CA -2.438 58.867 61.300 0.009 0.000 1.225 237 I CB 1.735 39.740 38.000 0.007 0.000 1.366 237 I HN 0.117 nan 8.210 nan 0.000 0.466 238 P HA 0.252 nan 4.420 nan 0.000 0.275 238 P C -0.634 176.703 177.300 0.062 0.000 1.228 238 P CA 0.009 63.128 63.100 0.033 0.000 0.786 238 P CB 0.923 32.633 31.700 0.017 0.000 0.927 239 I N 1.889 122.523 120.570 0.108 0.000 2.359 239 I HA 0.168 4.338 4.170 0.000 0.000 0.284 239 I C 0.641 176.943 176.117 0.307 0.000 1.018 239 I CA -0.243 61.174 61.300 0.194 0.000 1.173 239 I CB 1.034 39.151 38.000 0.195 0.000 1.326 239 I HN 0.303 nan 8.210 nan 0.000 0.462 240 S N 2.934 118.782 115.700 0.246 0.000 2.843 240 S HA 0.581 5.051 4.470 0.000 0.000 0.249 240 S C 0.117 174.901 174.600 0.308 0.000 1.047 240 S CA -0.599 57.681 58.200 0.133 0.000 1.042 240 S CB 0.778 63.988 63.200 0.017 0.000 0.936 240 S HN 0.779 nan 8.310 nan 0.000 0.531 241 G N 0.975 110.121 108.800 0.578 0.000 2.733 241 G HA2 0.622 4.582 3.960 0.000 0.000 0.297 241 G HA3 0.622 4.582 3.960 0.000 0.000 0.297 241 G C -1.619 173.378 174.900 0.161 0.000 1.452 241 G CA -0.718 44.590 45.100 0.345 0.000 0.940 241 G HN 0.371 nan 8.290 nan 0.000 0.547 242 I N 0.803 121.404 120.570 0.053 0.000 2.651 242 I HA 0.608 4.778 4.170 0.000 0.000 0.287 242 I C -0.178 175.887 176.117 -0.088 0.000 1.244 242 I CA -0.708 60.533 61.300 -0.098 0.000 1.061 242 I CB 1.963 39.784 38.000 -0.298 0.000 1.286 242 I HN 0.852 nan 8.210 nan 0.000 0.434 243 A N 3.818 126.592 122.820 -0.077 0.000 2.539 243 A HA 0.894 5.214 4.320 0.000 0.000 0.296 243 A C -0.212 177.328 177.584 -0.072 0.000 1.073 243 A CA -0.587 51.399 52.037 -0.085 0.000 0.700 243 A CB 1.590 20.535 19.000 -0.092 0.000 1.296 243 A HN 0.799 nan 8.150 nan 0.000 0.405 244 G N 0.561 109.313 108.800 -0.080 0.000 2.441 244 G HA2 0.357 4.317 3.960 0.000 0.000 0.243 244 G HA3 0.357 4.317 3.960 0.000 0.000 0.243 244 G C 0.543 175.396 174.900 -0.079 0.000 1.281 244 G CA 0.555 45.605 45.100 -0.084 0.000 0.854 244 G HN 0.898 nan 8.290 nan 0.000 0.560 245 D N 1.744 122.095 120.400 -0.081 0.000 2.154 245 D HA -0.278 4.362 4.640 0.000 0.000 0.190 245 D C 1.854 178.108 176.300 -0.077 0.000 1.003 245 D CA 1.604 55.565 54.000 -0.066 0.000 0.849 245 D CB -0.329 40.430 40.800 -0.069 0.000 0.942 245 D HN 0.336 nan 8.370 nan 0.000 0.446 246 Q N 0.350 120.056 119.800 -0.156 0.000 2.029 246 Q HA -0.202 4.138 4.340 0.000 0.000 0.209 246 Q C 2.432 178.414 176.000 -0.030 0.000 0.999 246 Q CA 1.962 57.685 55.803 -0.132 0.000 0.857 246 Q CB -0.767 27.821 28.738 -0.251 0.000 0.926 246 Q HN 0.554 nan 8.270 nan 0.000 0.415 247 Q N -0.102 119.677 119.800 -0.035 0.000 2.170 247 Q HA -0.038 4.302 4.340 0.000 0.000 0.203 247 Q C 1.953 177.978 176.000 0.042 0.000 0.976 247 Q CA 1.513 57.318 55.803 0.004 0.000 0.858 247 Q CB -0.409 28.311 28.738 -0.031 0.000 0.907 247 Q HN 0.443 nan 8.270 nan 0.000 0.433 248 A N 0.822 123.653 122.820 0.019 0.000 1.883 248 A HA -0.187 4.133 4.320 0.000 0.000 0.217 248 A C 2.274 179.915 177.584 0.095 0.000 1.186 248 A CA 1.809 53.879 52.037 0.055 0.000 0.624 248 A CB -1.102 17.907 19.000 0.015 0.000 0.822 248 A HN 0.407 nan 8.150 nan 0.000 0.444 249 A N -0.538 122.315 122.820 0.056 0.000 1.865 249 A HA -0.085 4.235 4.320 0.000 0.000 0.217 249 A C 2.090 179.727 177.584 0.088 0.000 1.191 249 A CA 1.824 53.894 52.037 0.056 0.000 0.623 249 A CB -0.778 18.255 19.000 0.055 0.000 0.826 249 A HN 0.658 nan 8.150 nan 0.000 0.444 250 L N -1.599 119.688 121.223 0.106 0.000 2.089 250 L HA -0.182 4.158 4.340 0.000 0.000 0.213 250 L C 2.145 179.120 176.870 0.176 0.000 1.079 250 L CA 2.088 57.003 54.840 0.125 0.000 0.758 250 L CB -1.065 41.067 42.059 0.120 0.000 0.891 250 L HN 0.445 nan 8.230 nan 0.000 0.433 251 F N 0.032 120.000 119.950 0.029 0.000 2.074 251 F HA 0.045 4.572 4.527 0.000 0.000 0.293 251 F C 2.381 178.228 175.800 0.078 0.000 1.116 251 F CA 1.537 59.571 58.000 0.057 0.000 1.212 251 F CB -1.056 37.979 39.000 0.059 0.000 0.998 251 F HN 0.129 nan 8.300 nan 0.000 0.471 252 G N -0.357 108.487 108.800 0.073 0.000 2.507 252 G HA2 -0.281 3.679 3.960 0.000 0.000 0.221 252 G HA3 -0.281 3.679 3.960 0.000 0.000 0.221 252 G C 1.492 176.383 174.900 -0.015 0.000 1.119 252 G CA 0.797 45.825 45.100 -0.119 0.000 0.751 252 G HN 0.353 nan 8.290 nan 0.000 0.574 253 Q N -0.876 118.931 119.800 0.012 0.000 2.436 253 Q HA 0.098 4.438 4.340 0.000 0.000 0.209 253 Q C 1.095 177.093 176.000 -0.004 0.000 0.965 253 Q CA 0.246 56.060 55.803 0.020 0.000 0.910 253 Q CB 0.103 28.868 28.738 0.045 0.000 0.980 253 Q HN 0.350 nan 8.270 nan 0.000 0.491 254 L N -1.887 119.306 121.223 -0.050 0.000 4.800 254 L HA -0.206 4.134 4.340 0.000 0.000 0.412 254 L C -0.371 176.474 176.870 -0.042 0.000 1.063 254 L CA 0.389 55.164 54.840 -0.107 0.000 1.114 254 L CB -2.789 39.210 42.059 -0.101 0.000 2.089 254 L HN 0.201 nan 8.230 nan 0.000 0.686 255 C N 0.454 119.764 119.300 0.018 0.000 2.365 255 C HA 0.464 4.924 4.460 0.000 0.000 0.412 255 C C 2.071 177.113 174.990 0.086 0.000 1.023 255 C CA -0.078 58.970 59.018 0.050 0.000 1.287 255 C CB -1.277 26.502 27.740 0.065 0.000 1.675 255 C HN 0.431 nan 8.230 nan 0.000 0.520 256 V N -1.234 118.720 119.914 0.067 0.000 3.621 256 V HA 0.244 4.364 4.120 0.000 0.000 0.285 256 V C 0.529 176.673 176.094 0.085 0.000 1.346 256 V CA 0.484 62.853 62.300 0.115 0.000 1.104 256 V CB -0.466 31.440 31.823 0.138 0.000 0.913 256 V HN 0.597 nan 8.190 nan 0.000 0.432 257 K N 2.562 122.998 120.400 0.061 0.000 2.221 257 K HA 0.405 4.725 4.320 0.000 0.000 0.258 257 K C -0.122 176.512 176.600 0.056 0.000 0.944 257 K CA -0.318 56.000 56.287 0.052 0.000 0.823 257 K CB 2.573 35.094 32.500 0.035 0.000 1.113 257 K HN 0.685 nan 8.250 nan 0.000 0.431 258 E N 0.088 120.322 120.200 0.058 0.000 2.467 258 E HA 0.049 4.399 4.350 0.000 0.000 0.264 258 E C 0.640 177.271 176.600 0.051 0.000 1.020 258 E CA 0.742 57.178 56.400 0.060 0.000 0.945 258 E CB 0.113 29.849 29.700 0.059 0.000 0.942 258 E HN 0.767 nan 8.360 nan 0.000 0.449 259 G N 2.885 111.717 108.800 0.055 0.000 2.179 259 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 259 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 259 G C 0.150 175.081 174.900 0.051 0.000 0.977 259 G CA 0.348 45.478 45.100 0.050 0.000 0.641 259 G HN 0.521 nan 8.290 nan 0.000 0.533 260 M N 1.028 120.661 119.600 0.054 0.000 2.180 260 M HA 0.607 5.087 4.480 0.000 0.000 0.358 260 M C 0.330 176.666 176.300 0.061 0.000 1.233 260 M CA 0.610 55.941 55.300 0.053 0.000 1.114 260 M CB 1.506 34.135 32.600 0.049 0.000 1.594 260 M HN 0.711 nan 8.290 nan 0.000 0.467 261 A N 3.175 126.030 122.820 0.058 0.000 2.606 261 A HA 0.888 5.208 4.320 0.000 0.000 0.293 261 A C -1.585 176.036 177.584 0.061 0.000 1.082 261 A CA -0.905 51.170 52.037 0.062 0.000 0.685 261 A CB 1.757 20.792 19.000 0.059 0.000 1.284 261 A HN 0.741 nan 8.150 nan 0.000 0.408 262 K N 0.213 120.653 120.400 0.066 0.000 2.522 262 K HA 0.733 5.053 4.320 0.000 0.000 0.275 262 K C -1.256 175.382 176.600 0.063 0.000 1.006 262 K CA -0.665 55.664 56.287 0.069 0.000 0.890 262 K CB 1.216 33.761 32.500 0.075 0.000 1.475 262 K HN 0.441 nan 8.250 nan 0.000 0.441 263 N N -0.259 118.482 118.700 0.068 0.000 2.354 263 N HA 0.420 5.160 4.740 0.000 0.000 0.287 263 N C -1.589 173.942 175.510 0.035 0.000 1.016 263 N CA -0.372 52.681 53.050 0.006 0.000 0.871 263 N CB 2.118 40.570 38.487 -0.057 0.000 1.299 263 N HN 0.651 nan 8.380 nan 0.000 0.482 264 T N 3.788 118.314 114.554 -0.047 0.000 2.756 264 T HA 0.288 4.638 4.350 0.000 0.000 0.290 264 T C -0.738 173.881 174.700 -0.135 0.000 0.985 264 T CA -0.093 62.033 62.100 0.043 0.000 0.955 264 T CB -0.070 68.884 68.868 0.144 0.000 0.930 264 T HN 0.267 nan 8.240 nan 0.000 0.451 265 Y N 3.004 123.353 120.300 0.082 0.000 2.802 265 Y HA 0.533 5.083 4.550 0.000 0.000 0.330 265 Y C 1.012 176.972 175.900 0.101 0.000 1.193 265 Y CA -0.341 57.797 58.100 0.064 0.000 1.427 265 Y CB 0.557 39.031 38.460 0.023 0.000 1.357 265 Y HN 0.839 nan 8.280 nan 0.000 0.501 266 G N -0.132 108.799 108.800 0.218 0.000 3.340 266 G HA2 0.060 4.020 3.960 0.000 0.000 0.176 266 G HA3 0.060 4.020 3.960 0.000 0.000 0.176 266 G C 0.865 175.919 174.900 0.257 0.000 1.103 266 G CA -0.174 45.068 45.100 0.237 0.000 0.779 266 G HN 0.208 nan 8.290 nan 0.000 0.673 267 T N 0.371 115.119 114.554 0.324 0.000 2.699 267 T HA 0.106 4.456 4.350 0.000 0.000 0.268 267 T C 1.202 176.133 174.700 0.385 0.000 1.036 267 T CA 1.889 64.206 62.100 0.361 0.000 1.147 267 T CB -0.489 68.648 68.868 0.448 0.000 0.862 267 T HN 0.693 nan 8.240 nan 0.000 0.446 268 G N -1.440 107.640 108.800 0.466 0.000 3.108 268 G HA2 0.492 4.452 3.960 0.000 0.000 0.268 268 G HA3 0.492 4.452 3.960 0.000 0.000 0.268 268 G C -1.275 173.529 174.900 -0.160 0.000 1.361 268 G CA -0.509 44.703 45.100 0.186 0.000 1.047 268 G HN 0.337 nan 8.290 nan 0.000 0.540 269 C N -0.294 118.652 119.300 -0.590 0.000 2.329 269 C HA 0.772 5.232 4.460 0.000 0.000 0.329 269 C C -1.300 173.067 174.990 -1.037 0.000 1.275 269 C CA -0.513 58.138 59.018 -0.613 0.000 1.726 269 C CB -0.628 26.817 27.740 -0.491 0.000 2.291 269 C HN 0.415 nan 8.230 nan 0.000 0.514 270 F N 4.484 124.345 119.950 -0.148 0.000 2.612 270 F HA 0.461 4.988 4.527 0.000 0.000 0.332 270 F C 0.045 175.801 175.800 -0.074 0.000 1.167 270 F CA -0.473 57.486 58.000 -0.068 0.000 0.970 270 F CB 1.027 40.013 39.000 -0.023 0.000 1.234 270 F HN 0.393 nan 8.300 nan 0.000 0.453 271 M N 5.730 125.377 119.600 0.078 0.000 2.114 271 M HA 0.702 5.182 4.480 0.000 0.000 0.332 271 M C -2.212 174.150 176.300 0.104 0.000 1.014 271 M CA -0.560 54.771 55.300 0.051 0.000 0.956 271 M CB 1.095 33.684 32.600 -0.017 0.000 1.551 271 M HN 0.583 nan 8.290 nan 0.000 0.427 272 L N 5.414 126.699 121.223 0.103 0.000 2.370 272 L HA 0.703 5.043 4.340 0.000 0.000 0.266 272 L C -0.742 176.183 176.870 0.090 0.000 1.002 272 L CA -0.307 54.599 54.840 0.110 0.000 0.818 272 L CB 2.270 44.398 42.059 0.115 0.000 1.325 272 L HN 0.858 nan 8.230 nan 0.000 0.418 273 M N 2.720 122.375 119.600 0.091 0.000 2.327 273 M HA 0.434 4.914 4.480 0.000 0.000 0.298 273 M C -1.139 175.214 176.300 0.089 0.000 1.065 273 M CA -0.546 54.803 55.300 0.081 0.000 0.916 273 M CB 1.774 34.415 32.600 0.069 0.000 1.630 273 M HN 0.670 nan 8.290 nan 0.000 0.442 274 N N 2.805 121.556 118.700 0.086 0.000 2.468 274 N HA 0.030 4.770 4.740 0.000 0.000 0.265 274 N C -0.014 175.552 175.510 0.094 0.000 1.199 274 N CA 0.800 53.906 53.050 0.092 0.000 0.928 274 N CB 0.979 39.518 38.487 0.087 0.000 1.059 274 N HN 0.795 nan 8.380 nan 0.000 0.467 275 T N 1.030 115.655 114.554 0.119 0.000 3.248 275 T HA 0.379 4.730 4.350 0.000 0.000 0.271 275 T C 1.054 175.828 174.700 0.123 0.000 1.005 275 T CA 0.140 62.307 62.100 0.112 0.000 0.902 275 T CB -0.361 68.570 68.868 0.105 0.000 1.102 275 T HN 0.696 nan 8.240 nan 0.000 0.548 276 G N 3.073 111.941 108.800 0.115 0.000 2.583 276 G HA2 -0.334 3.626 3.960 0.000 0.000 0.292 276 G HA3 -0.334 3.626 3.960 0.000 0.000 0.292 276 G C 0.559 175.555 174.900 0.159 0.000 1.203 276 G CA 0.386 45.551 45.100 0.107 0.000 0.987 276 G HN 0.718 nan 8.290 nan 0.000 0.554 277 E N 1.233 121.522 120.200 0.148 0.000 2.476 277 E HA 0.277 4.627 4.350 0.000 0.000 0.196 277 E C 0.659 177.409 176.600 0.249 0.000 1.029 277 E CA 0.446 56.966 56.400 0.200 0.000 0.896 277 E CB 0.126 29.892 29.700 0.110 0.000 1.012 277 E HN 0.589 nan 8.360 nan 0.000 0.475 278 K N 0.685 121.182 120.400 0.162 0.000 2.182 278 K HA 0.642 4.962 4.320 0.000 0.000 0.262 278 K C -0.752 175.715 176.600 -0.223 0.000 0.957 278 K CA -0.623 55.651 56.287 -0.021 0.000 0.842 278 K CB 1.997 34.487 32.500 -0.017 0.000 1.099 278 K HN 0.123 nan 8.250 nan 0.000 0.438 279 A N 2.426 124.914 122.820 -0.554 0.000 2.328 279 A HA 0.430 4.750 4.320 0.000 0.000 0.284 279 A C -0.466 176.981 177.584 -0.228 0.000 1.160 279 A CA -0.532 51.109 52.037 -0.659 0.000 0.818 279 A CB 0.442 18.972 19.000 -0.784 0.000 1.087 279 A HN 0.436 nan 8.150 nan 0.000 0.504 280 V N 3.489 123.329 119.914 -0.122 0.000 2.448 280 V HA 0.305 4.425 4.120 0.000 0.000 0.295 280 V C 0.358 176.438 176.094 -0.022 0.000 1.025 280 V CA -0.909 61.363 62.300 -0.047 0.000 0.859 280 V CB 1.446 33.265 31.823 -0.007 0.000 0.988 280 V HN 0.922 nan 8.190 nan 0.000 0.431 281 K N 1.892 122.279 120.400 -0.022 0.000 2.270 281 K HA 0.332 4.652 4.320 0.000 0.000 0.276 281 K C 0.202 176.809 176.600 0.011 0.000 1.023 281 K CA 0.034 56.315 56.287 -0.010 0.000 0.955 281 K CB 1.161 33.648 32.500 -0.022 0.000 0.975 281 K HN 0.739 nan 8.250 nan 0.000 0.471 282 S N 2.626 118.339 115.700 0.021 0.000 2.457 282 S HA 0.128 4.598 4.470 0.000 0.000 0.289 282 S C 0.417 175.038 174.600 0.036 0.000 1.163 282 S CA -0.481 57.744 58.200 0.041 0.000 1.078 282 S CB 0.709 63.952 63.200 0.070 0.000 0.987 282 S HN 0.557 nan 8.310 nan 0.000 0.482 283 E N 3.728 123.951 120.200 0.038 0.000 2.473 283 E HA 0.087 4.437 4.350 0.000 0.000 0.204 283 E C 0.084 176.711 176.600 0.046 0.000 0.994 283 E CA 0.202 56.623 56.400 0.034 0.000 0.945 283 E CB 0.144 29.858 29.700 0.024 0.000 0.990 283 E HN 0.730 nan 8.360 nan 0.000 0.493 284 N N 0.193 118.928 118.700 0.057 0.000 2.273 284 N HA 0.156 4.896 4.740 0.000 0.000 0.231 284 N C 0.328 175.896 175.510 0.097 0.000 1.134 284 N CA 0.251 53.339 53.050 0.062 0.000 0.856 284 N CB 1.348 39.862 38.487 0.045 0.000 1.068 284 N HN 0.061 nan 8.380 nan 0.000 0.510 285 G N 1.013 109.893 108.800 0.132 0.000 2.272 285 G HA2 -0.249 3.711 3.960 0.000 0.000 0.280 285 G HA3 -0.249 3.711 3.960 0.000 0.000 0.280 285 G C -0.208 174.921 174.900 0.383 0.000 1.067 285 G CA 0.137 45.385 45.100 0.246 0.000 0.902 285 G HN 0.222 nan 8.290 nan 0.000 0.500 286 L N -1.613 119.767 121.223 0.262 0.000 2.267 286 L HA 0.807 5.147 4.340 0.000 0.000 0.264 286 L C 0.749 177.766 176.870 0.245 0.000 1.021 286 L CA -1.343 53.671 54.840 0.291 0.000 0.861 286 L CB 1.467 43.636 42.059 0.182 0.000 1.443 286 L HN 0.112 nan 8.230 nan 0.000 0.475 287 L N -0.732 120.645 121.223 0.257 0.000 2.333 287 L HA 0.579 4.919 4.340 0.000 0.000 0.269 287 L C -0.562 176.385 176.870 0.128 0.000 1.010 287 L CA -0.549 54.400 54.840 0.182 0.000 0.818 287 L CB 1.816 44.023 42.059 0.247 0.000 1.306 287 L HN 0.450 nan 8.230 nan 0.000 0.430 288 T N 0.038 114.636 114.554 0.073 0.000 2.772 288 T HA 0.654 5.004 4.350 0.000 0.000 0.288 288 T C -0.067 174.683 174.700 0.084 0.000 0.994 288 T CA -0.695 61.449 62.100 0.072 0.000 0.951 288 T CB 1.216 70.101 68.868 0.028 0.000 0.933 288 T HN 0.822 nan 8.240 nan 0.000 0.447 289 T N -0.033 114.604 114.554 0.139 0.000 2.778 289 T HA 0.707 5.057 4.350 0.000 0.000 0.293 289 T C -0.310 174.472 174.700 0.137 0.000 1.144 289 T CA -1.068 61.106 62.100 0.124 0.000 1.010 289 T CB 0.917 69.819 68.868 0.057 0.000 1.325 289 T HN 0.458 nan 8.240 nan 0.000 0.515 290 I N 1.405 121.972 120.570 -0.006 0.000 2.519 290 I HA 0.603 4.773 4.170 0.000 0.000 0.287 290 I C 0.637 176.676 176.117 -0.130 0.000 1.047 290 I CA -0.617 60.568 61.300 -0.190 0.000 1.381 290 I CB 0.992 38.878 38.000 -0.191 0.000 1.417 290 I HN 1.033 nan 8.210 nan 0.000 0.540 291 A N 5.182 127.893 122.820 -0.181 0.000 2.681 291 A HA 0.672 4.992 4.320 0.000 0.000 0.278 291 A C -1.465 176.048 177.584 -0.118 0.000 1.272 291 A CA -0.395 51.586 52.037 -0.093 0.000 0.750 291 A CB 1.150 20.140 19.000 -0.016 0.000 1.351 291 A HN 0.685 nan 8.150 nan 0.000 0.514 292 C N 0.874 120.137 119.300 -0.062 0.000 2.281 292 C HA 0.678 5.138 4.460 0.000 0.000 0.325 292 C C 1.229 176.248 174.990 0.048 0.000 1.282 292 C CA -0.399 58.558 59.018 -0.101 0.000 1.640 292 C CB -0.055 27.441 27.740 -0.407 0.000 2.288 292 C HN 1.052 nan 8.230 nan 0.000 0.507 293 G N 3.919 112.726 108.800 0.011 0.000 2.716 293 G HA2 0.244 4.204 3.960 0.000 0.000 0.251 293 G HA3 0.244 4.204 3.960 0.000 0.000 0.251 293 G C -1.182 173.849 174.900 0.219 0.000 1.224 293 G CA -0.496 44.652 45.100 0.079 0.000 0.891 293 G HN 0.538 nan 8.290 nan 0.000 0.561 294 P HA -0.038 nan 4.420 nan 0.000 0.227 294 P C 0.799 178.277 177.300 0.296 0.000 1.145 294 P CA 1.705 64.939 63.100 0.223 0.000 0.769 294 P CB 0.076 31.837 31.700 0.101 0.000 0.769 295 T N -6.610 108.118 114.554 0.289 0.000 4.242 295 T HA 0.485 4.835 4.350 0.000 0.000 0.288 295 T C 0.898 175.683 174.700 0.141 0.000 0.931 295 T CA 0.013 62.273 62.100 0.266 0.000 1.071 295 T CB -0.572 68.392 68.868 0.159 0.000 1.054 295 T HN 0.180 nan 8.240 nan 0.000 0.481 296 G N 2.029 110.839 108.800 0.017 0.000 2.148 296 G HA2 -0.258 3.702 3.960 0.000 0.000 0.254 296 G HA3 -0.258 3.702 3.960 0.000 0.000 0.254 296 G C -0.020 174.841 174.900 -0.065 0.000 0.981 296 G CA 0.334 45.325 45.100 -0.181 0.000 0.670 296 G HN 0.968 nan 8.290 nan 0.000 0.528 297 E N 0.085 120.275 120.200 -0.016 0.000 2.351 297 E HA 0.530 4.880 4.350 0.000 0.000 0.255 297 E C 0.615 177.169 176.600 -0.076 0.000 1.188 297 E CA -0.813 55.575 56.400 -0.020 0.000 0.940 297 E CB 1.031 30.730 29.700 -0.001 0.000 1.094 297 E HN 0.208 nan 8.360 nan 0.000 0.474 298 V N 1.927 121.760 119.914 -0.134 0.000 2.763 298 V HA 0.015 4.135 4.120 0.000 0.000 0.306 298 V C 0.140 176.089 176.094 -0.241 0.000 1.059 298 V CA 0.513 62.656 62.300 -0.261 0.000 1.138 298 V CB 0.168 31.753 31.823 -0.397 0.000 0.940 298 V HN 0.619 nan 8.190 nan 0.000 0.489 299 N N 1.687 120.181 118.700 -0.343 0.000 3.316 299 N HA 0.618 5.358 4.740 0.000 0.000 0.300 299 N C -1.628 173.575 175.510 -0.511 0.000 1.567 299 N CA -0.591 52.311 53.050 -0.246 0.000 0.821 299 N CB 1.487 39.943 38.487 -0.051 0.000 1.748 299 N HN 0.481 nan 8.380 nan 0.000 0.603 300 Y N -0.613 119.682 120.300 -0.008 0.000 2.638 300 Y HA 0.826 5.376 4.550 0.000 0.000 0.339 300 Y C -0.355 175.555 175.900 0.016 0.000 1.084 300 Y CA -0.816 57.278 58.100 -0.010 0.000 1.068 300 Y CB 2.000 40.449 38.460 -0.019 0.000 1.294 300 Y HN 0.625 nan 8.280 nan 0.000 0.480 301 A N 0.788 123.745 122.820 0.230 0.000 2.601 301 A HA 0.765 5.085 4.320 0.000 0.000 0.291 301 A C -2.311 175.359 177.584 0.143 0.000 1.075 301 A CA -0.746 51.382 52.037 0.152 0.000 0.671 301 A CB 1.206 20.273 19.000 0.113 0.000 1.277 301 A HN 0.647 nan 8.150 nan 0.000 0.417 302 L N 1.096 122.391 121.223 0.120 0.000 2.295 302 L HA 0.665 5.005 4.340 0.000 0.000 0.285 302 L C 0.130 177.082 176.870 0.136 0.000 1.035 302 L CA -0.236 54.675 54.840 0.118 0.000 0.806 302 L CB 1.698 43.814 42.059 0.095 0.000 1.214 302 L HN 0.908 nan 8.230 nan 0.000 0.426 303 E N 1.949 122.252 120.200 0.172 0.000 2.317 303 E HA 0.649 4.999 4.350 0.000 0.000 0.270 303 E C -0.989 175.763 176.600 0.252 0.000 0.885 303 E CA -0.812 55.716 56.400 0.214 0.000 0.760 303 E CB 2.246 32.101 29.700 0.258 0.000 1.227 303 E HN 0.622 nan 8.360 nan 0.000 0.434 304 G N 1.617 110.545 108.800 0.213 0.000 2.502 304 G HA2 0.625 4.585 3.960 0.000 0.000 0.311 304 G HA3 0.625 4.585 3.960 0.000 0.000 0.311 304 G C -1.128 173.841 174.900 0.115 0.000 1.270 304 G CA -0.438 44.753 45.100 0.152 0.000 0.948 304 G HN 0.513 nan 8.290 nan 0.000 0.487 305 A N 2.355 125.245 122.820 0.116 0.000 2.273 305 A HA 0.683 5.003 4.320 0.000 0.000 0.315 305 A C -0.532 176.777 177.584 -0.458 0.000 1.256 305 A CA -0.535 51.490 52.037 -0.020 0.000 0.851 305 A CB 1.425 20.787 19.000 0.605 0.000 1.172 305 A HN 0.886 nan 8.150 nan 0.000 0.508 306 V N 4.288 123.797 119.914 -0.675 0.000 2.326 306 V HA 0.226 4.346 4.120 0.000 0.000 0.281 306 V C 0.567 176.482 176.094 -0.298 0.000 1.015 306 V CA -0.402 61.570 62.300 -0.547 0.000 0.823 306 V CB 0.184 31.755 31.823 -0.420 0.000 1.009 306 V HN 0.841 nan 8.190 nan 0.000 0.436 307 F N 2.316 122.175 119.950 -0.151 0.000 2.120 307 F HA -0.017 4.510 4.527 0.000 0.000 0.300 307 F C 1.243 177.156 175.800 0.188 0.000 1.095 307 F CA 1.069 59.163 58.000 0.156 0.000 1.249 307 F CB -0.289 38.782 39.000 0.118 0.000 0.995 307 F HN 0.285 nan 8.300 nan 0.000 0.480 308 M N -0.784 118.964 119.600 0.247 0.000 2.125 308 M HA 0.543 5.023 4.480 0.000 0.000 0.321 308 M C 0.261 176.630 176.300 0.115 0.000 0.983 308 M CA -0.247 55.156 55.300 0.171 0.000 0.934 308 M CB 1.254 33.963 32.600 0.182 0.000 1.542 308 M HN 0.114 nan 8.290 nan 0.000 0.424 309 A N 2.881 125.774 122.820 0.121 0.000 2.043 309 A HA 0.647 4.967 4.320 0.000 0.000 0.183 309 A C 1.410 179.075 177.584 0.135 0.000 1.568 309 A CA 0.542 52.653 52.037 0.123 0.000 1.796 309 A CB -0.986 18.077 19.000 0.104 0.000 1.908 309 A HN 0.725 nan 8.150 nan 0.000 0.851 310 G N 0.373 109.266 108.800 0.155 0.000 2.547 310 G HA2 -0.073 3.887 3.960 0.000 0.000 0.221 310 G HA3 -0.073 3.887 3.960 0.000 0.000 0.221 310 G C 1.675 176.639 174.900 0.106 0.000 1.140 310 G CA 2.399 47.582 45.100 0.138 0.000 0.760 310 G HN 1.329 nan 8.290 nan 0.000 0.583 311 A N 1.015 123.892 122.820 0.095 0.000 1.884 311 A HA -0.159 4.162 4.320 0.000 0.000 0.219 311 A C 2.737 180.304 177.584 -0.029 0.000 1.197 311 A CA 2.767 54.821 52.037 0.028 0.000 0.637 311 A CB -0.970 18.026 19.000 -0.007 0.000 0.827 311 A HN 0.444 nan 8.150 nan 0.000 0.450 312 S N 0.023 115.695 115.700 -0.047 0.000 2.368 312 S HA -0.239 4.231 4.470 0.000 0.000 0.226 312 S C 1.800 176.494 174.600 0.157 0.000 1.044 312 S CA 1.778 59.958 58.200 -0.034 0.000 1.062 312 S CB -0.678 62.578 63.200 0.094 0.000 0.931 312 S HN 0.482 nan 8.310 nan 0.000 0.440 313 I N 2.137 122.794 120.570 0.144 0.000 2.151 313 I HA -0.297 3.873 4.170 0.000 0.000 0.243 313 I C 2.811 179.004 176.117 0.126 0.000 1.080 313 I CA 1.538 62.927 61.300 0.148 0.000 1.339 313 I CB -0.464 37.613 38.000 0.127 0.000 1.039 313 I HN 0.358 nan 8.210 nan 0.000 0.409 314 Q N -0.972 118.891 119.800 0.106 0.000 2.096 314 Q HA -0.292 4.048 4.340 0.000 0.000 0.204 314 Q C 2.109 178.172 176.000 0.105 0.000 0.982 314 Q CA 2.210 58.064 55.803 0.084 0.000 0.850 314 Q CB -0.589 28.191 28.738 0.069 0.000 0.901 314 Q HN 0.670 nan 8.270 nan 0.000 0.422 315 W N 1.926 123.168 121.300 -0.097 0.000 2.338 315 W HA -0.195 4.465 4.660 0.000 0.000 0.304 315 W C 1.630 178.122 176.519 -0.044 0.000 1.212 315 W CA 1.282 58.558 57.345 -0.116 0.000 1.264 315 W CB -0.283 28.996 29.460 -0.301 0.000 1.142 315 W HN 0.017 nan 8.180 nan 0.000 0.512 316 L N 0.488 121.717 121.223 0.009 0.000 1.989 316 L HA -0.281 4.059 4.340 0.000 0.000 0.211 316 L C 2.897 179.624 176.870 -0.239 0.000 1.071 316 L CA 2.234 56.933 54.840 -0.234 0.000 0.749 316 L CB -1.136 40.932 42.059 0.016 0.000 0.890 316 L HN 0.072 nan 8.230 nan 0.000 0.431 317 R N 0.192 120.642 120.500 -0.083 0.000 2.066 317 R HA -0.161 4.179 4.340 0.000 0.000 0.232 317 R C 1.649 177.898 176.300 -0.086 0.000 1.131 317 R CA 2.098 58.168 56.100 -0.050 0.000 0.955 317 R CB -0.226 30.083 30.300 0.016 0.000 0.851 317 R HN 0.455 nan 8.270 nan 0.000 0.432 318 D N -0.630 119.720 120.400 -0.084 0.000 2.277 318 D HA -0.053 4.587 4.640 0.000 0.000 0.209 318 D C 1.468 177.696 176.300 -0.120 0.000 0.970 318 D CA 0.625 54.584 54.000 -0.069 0.000 0.874 318 D CB 0.099 40.892 40.800 -0.012 0.000 0.982 318 D HN 0.258 nan 8.370 nan 0.000 0.504 319 E N 0.328 120.380 120.200 -0.247 0.000 2.045 319 E HA 0.066 4.417 4.350 0.000 0.000 0.190 319 E C 2.060 178.419 176.600 -0.403 0.000 0.968 319 E CA 0.530 56.743 56.400 -0.311 0.000 0.813 319 E CB 0.004 29.452 29.700 -0.421 0.000 0.780 319 E HN -0.025 nan 8.360 nan 0.000 0.455 320 M N 0.203 119.387 119.600 -0.694 0.000 2.394 320 M HA 0.017 4.497 4.480 0.000 0.000 0.264 320 M C 0.316 176.429 176.300 -0.311 0.000 1.073 320 M CA 0.867 55.838 55.300 -0.549 0.000 1.111 320 M CB -0.530 31.574 32.600 -0.826 0.000 1.401 320 M HN 0.029 nan 8.290 nan 0.000 0.448 321 K N -0.129 120.113 120.400 -0.264 0.000 3.069 321 K HA -0.174 4.146 4.320 0.000 0.000 0.267 321 K C 0.628 177.136 176.600 -0.153 0.000 1.082 321 K CA 0.068 56.261 56.287 -0.157 0.000 0.782 321 K CB -1.898 30.532 32.500 -0.117 0.000 1.230 321 K HN 0.330 nan 8.250 nan 0.000 0.488 322 L N 0.289 121.396 121.223 -0.194 0.000 2.492 322 L HA 0.175 4.515 4.340 0.000 0.000 0.223 322 L C 1.170 177.924 176.870 -0.194 0.000 1.132 322 L CA 0.476 55.189 54.840 -0.212 0.000 0.850 322 L CB -0.257 41.667 42.059 -0.226 0.000 0.966 322 L HN 0.320 nan 8.230 nan 0.000 0.454 323 I N -4.658 115.892 120.570 -0.034 0.000 3.181 323 I HA 0.425 4.595 4.170 0.000 0.000 0.311 323 I C -1.265 174.943 176.117 0.152 0.000 1.287 323 I CA -1.015 60.397 61.300 0.187 0.000 0.958 323 I CB 1.981 40.191 38.000 0.349 0.000 1.294 323 I HN -0.142 nan 8.210 nan 0.000 0.467 324 N N 0.609 119.449 118.700 0.234 0.000 3.312 324 N HA 0.404 5.144 4.740 0.000 0.000 0.361 324 N C -0.048 175.513 175.510 0.084 0.000 1.476 324 N CA 0.208 53.331 53.050 0.123 0.000 0.669 324 N CB 0.078 38.630 38.487 0.110 0.000 1.629 324 N HN 0.787 nan 8.380 nan 0.000 0.612 325 D N -1.507 118.906 120.400 0.022 0.000 2.431 325 D HA 0.549 5.189 4.640 0.000 0.000 0.213 325 D C 1.165 177.416 176.300 -0.081 0.000 1.130 325 D CA 0.362 54.353 54.000 -0.014 0.000 0.834 325 D CB 0.070 40.861 40.800 -0.016 0.000 0.985 325 D HN 0.590 nan 8.370 nan 0.000 0.504 326 A N -0.493 122.257 122.820 -0.117 0.000 1.924 326 A HA 0.432 4.752 4.320 0.000 0.000 0.211 326 A C 0.171 177.407 177.584 -0.580 0.000 1.198 326 A CA 0.611 52.455 52.037 -0.323 0.000 0.657 326 A CB 0.196 19.009 19.000 -0.310 0.000 0.852 326 A HN 0.395 nan 8.150 nan 0.000 0.454 327 Y N 0.739 120.990 120.300 -0.082 0.000 2.338 327 Y HA 0.462 5.012 4.550 0.000 0.000 0.328 327 Y C -0.609 175.250 175.900 -0.067 0.000 0.965 327 Y CA -1.908 56.076 58.100 -0.194 0.000 1.208 327 Y CB 0.873 39.337 38.460 0.007 0.000 1.132 327 Y HN 0.141 nan 8.280 nan 0.000 0.469 328 D N 0.560 120.930 120.400 -0.049 0.000 2.339 328 D HA 0.088 4.728 4.640 0.000 0.000 0.245 328 D C 1.163 177.505 176.300 0.071 0.000 1.115 328 D CA 0.359 54.370 54.000 0.018 0.000 0.917 328 D CB 1.376 42.165 40.800 -0.019 0.000 1.192 328 D HN 0.570 nan 8.370 nan 0.000 0.428 329 S N 2.103 117.903 115.700 0.167 0.000 2.359 329 S HA -0.300 4.170 4.470 0.000 0.000 0.223 329 S C 1.715 176.376 174.600 0.102 0.000 1.039 329 S CA 1.483 59.808 58.200 0.209 0.000 1.042 329 S CB -0.473 62.824 63.200 0.161 0.000 0.915 329 S HN 0.717 nan 8.310 nan 0.000 0.439 330 E N 0.272 120.504 120.200 0.054 0.000 2.049 330 E HA -0.260 4.090 4.350 0.000 0.000 0.198 330 E C 1.892 178.446 176.600 -0.077 0.000 1.007 330 E CA 1.492 57.890 56.400 -0.004 0.000 0.809 330 E CB -0.384 29.354 29.700 0.063 0.000 0.749 330 E HN 0.585 nan 8.360 nan 0.000 0.450 331 Y N 0.600 120.737 120.300 -0.272 0.000 1.967 331 Y HA -0.349 4.201 4.550 0.000 0.000 0.260 331 Y C 1.914 177.554 175.900 -0.432 0.000 1.181 331 Y CA 2.342 60.180 58.100 -0.436 0.000 1.097 331 Y CB -1.094 36.854 38.460 -0.853 0.000 0.934 331 Y HN 0.100 nan 8.280 nan 0.000 0.492 332 F N -0.128 119.690 119.950 -0.221 0.000 2.075 332 F HA -0.074 4.453 4.527 0.000 0.000 0.297 332 F C 2.795 178.381 175.800 -0.356 0.000 1.113 332 F CA 1.258 59.025 58.000 -0.388 0.000 1.218 332 F CB -1.702 37.190 39.000 -0.179 0.000 0.984 332 F HN 0.146 nan 8.300 nan 0.000 0.472 333 A N 0.032 122.797 122.820 -0.093 0.000 1.971 333 A HA -0.304 4.016 4.320 0.000 0.000 0.222 333 A C 2.165 179.464 177.584 -0.476 0.000 1.182 333 A CA 2.688 54.534 52.037 -0.319 0.000 0.649 333 A CB -1.634 17.081 19.000 -0.474 0.000 0.818 333 A HN 0.487 nan 8.150 nan 0.000 0.458 334 T N -3.525 110.771 114.554 -0.429 0.000 3.129 334 T HA 0.119 4.469 4.350 0.000 0.000 0.251 334 T C 1.384 175.921 174.700 -0.271 0.000 1.117 334 T CA 0.666 62.553 62.100 -0.355 0.000 1.034 334 T CB -0.020 68.696 68.868 -0.254 0.000 0.968 334 T HN 0.417 nan 8.240 nan 0.000 0.526 335 K N 1.378 121.596 120.400 -0.303 0.000 2.217 335 K HA 0.142 4.462 4.320 0.000 0.000 0.202 335 K C 1.400 177.880 176.600 -0.201 0.000 1.051 335 K CA 0.678 56.803 56.287 -0.269 0.000 0.952 335 K CB -0.305 32.017 32.500 -0.298 0.000 0.736 335 K HN 0.582 nan 8.250 nan 0.000 0.453 336 V N -0.945 118.847 119.914 -0.203 0.000 3.234 336 V HA 0.257 4.377 4.120 0.000 0.000 0.317 336 V C 0.153 176.196 176.094 -0.085 0.000 1.147 336 V CA -0.734 61.481 62.300 -0.141 0.000 1.037 336 V CB 1.975 33.691 31.823 -0.177 0.000 1.148 336 V HN 0.006 nan 8.190 nan 0.000 0.455 337 Q N 1.571 121.368 119.800 -0.005 0.000 2.179 337 Q HA 0.340 4.680 4.340 0.000 0.000 0.213 337 Q C -0.677 175.354 176.000 0.051 0.000 0.833 337 Q CA 0.035 55.851 55.803 0.020 0.000 0.990 337 Q CB -0.034 28.726 28.738 0.036 0.000 1.132 337 Q HN 1.058 nan 8.270 nan 0.000 0.493 338 N N -2.414 116.323 118.700 0.061 0.000 4.173 338 N HA -0.096 4.644 4.740 0.000 0.000 0.218 338 N C 0.209 175.773 175.510 0.090 0.000 1.312 338 N CA 0.121 53.205 53.050 0.056 0.000 0.834 338 N CB -0.293 38.221 38.487 0.044 0.000 1.467 338 N HN -0.137 nan 8.380 nan 0.000 0.468 339 T N -2.955 111.597 114.554 -0.003 0.000 3.098 339 T HA -0.013 4.337 4.350 0.000 0.000 0.266 339 T C 0.609 175.193 174.700 -0.193 0.000 1.145 339 T CA 1.142 63.228 62.100 -0.023 0.000 1.092 339 T CB -0.800 67.993 68.868 -0.124 0.000 0.908 339 T HN 1.012 nan 8.240 nan 0.000 0.526 340 N N 0.301 118.870 118.700 -0.218 0.000 2.754 340 N HA -0.165 4.575 4.740 0.000 0.000 0.248 340 N C 0.977 176.347 175.510 -0.233 0.000 1.093 340 N CA 1.359 54.191 53.050 -0.362 0.000 0.699 340 N CB -1.492 36.338 38.487 -1.095 0.000 1.016 340 N HN 1.025 nan 8.380 nan 0.000 0.552 341 G N -2.821 105.884 108.800 -0.157 0.000 2.179 341 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 341 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 341 G C 0.224 175.076 174.900 -0.080 0.000 0.977 341 G CA 0.224 45.263 45.100 -0.101 0.000 0.641 341 G HN 0.724 nan 8.290 nan 0.000 0.533 342 V N 0.150 119.993 119.914 -0.119 0.000 2.775 342 V HA 0.588 4.708 4.120 0.000 0.000 0.299 342 V C 0.153 176.211 176.094 -0.061 0.000 1.062 342 V CA 0.021 62.311 62.300 -0.017 0.000 1.063 342 V CB 1.115 32.936 31.823 -0.003 0.000 0.994 342 V HN 0.258 nan 8.190 nan 0.000 0.483 343 Y N 1.500 121.874 120.300 0.123 0.000 2.492 343 Y HA 0.584 5.134 4.550 0.000 0.000 0.346 343 Y C -0.259 175.775 175.900 0.224 0.000 0.997 343 Y CA -0.747 57.444 58.100 0.151 0.000 1.025 343 Y CB 2.323 40.817 38.460 0.056 0.000 1.263 343 Y HN 0.293 nan 8.280 nan 0.000 0.454 344 V N 4.300 124.470 119.914 0.427 0.000 2.384 344 V HA 0.389 4.509 4.120 0.000 0.000 0.287 344 V C -0.809 175.488 176.094 0.337 0.000 1.020 344 V CA -0.863 61.630 62.300 0.323 0.000 0.850 344 V CB 1.541 33.530 31.823 0.276 0.000 0.987 344 V HN 0.520 nan 8.190 nan 0.000 0.436 345 V N 8.024 128.051 119.914 0.189 0.000 2.277 345 V HA 0.282 4.402 4.120 0.000 0.000 0.269 345 V C -1.899 174.141 176.094 -0.090 0.000 1.036 345 V CA -1.638 60.709 62.300 0.077 0.000 0.821 345 V CB 1.435 33.218 31.823 -0.067 0.000 1.052 345 V HN 0.766 nan 8.190 nan 0.000 0.462 346 P HA 0.082 nan 4.420 nan 0.000 0.246 346 P C 0.512 177.828 177.300 0.028 0.000 1.675 346 P CA 0.218 63.398 63.100 0.134 0.000 0.908 346 P CB -0.020 31.881 31.700 0.335 0.000 1.890 347 A N -0.386 122.273 122.820 -0.267 0.000 3.105 347 A HA 0.229 4.549 4.320 0.000 0.000 0.272 347 A C 0.979 178.433 177.584 -0.216 0.000 1.466 347 A CA -0.483 51.442 52.037 -0.186 0.000 1.101 347 A CB -1.430 17.443 19.000 -0.210 0.000 1.065 347 A HN 0.102 nan 8.150 nan 0.000 0.643 348 F N 0.382 120.230 119.950 -0.168 0.000 2.269 348 F HA -0.101 4.426 4.527 0.000 0.000 0.301 348 F C 1.928 177.634 175.800 -0.157 0.000 1.082 348 F CA 1.926 59.788 58.000 -0.229 0.000 1.360 348 F CB 0.084 38.897 39.000 -0.312 0.000 1.041 348 F HN 0.409 nan 8.300 nan 0.000 0.512 349 T N -2.251 112.372 114.554 0.116 0.000 3.533 349 T HA 0.617 4.967 4.350 0.000 0.000 0.275 349 T C 0.532 175.327 174.700 0.160 0.000 1.000 349 T CA -0.160 61.984 62.100 0.073 0.000 1.015 349 T CB -0.085 68.795 68.868 0.019 0.000 1.153 349 T HN 0.476 nan 8.240 nan 0.000 0.504 350 G N 1.329 110.178 108.800 0.081 0.000 2.698 350 G HA2 -0.179 3.781 3.960 0.000 0.000 0.233 350 G HA3 -0.179 3.781 3.960 0.000 0.000 0.233 350 G C -0.024 174.906 174.900 0.049 0.000 1.352 350 G CA -0.113 45.030 45.100 0.071 0.000 0.879 350 G HN 0.445 nan 8.290 nan 0.000 0.567 351 L N 0.783 121.983 121.223 -0.039 0.000 2.428 351 L HA 0.653 4.993 4.340 0.000 0.000 0.190 351 L C 1.939 178.327 176.870 -0.802 0.000 1.255 351 L CA 1.397 56.063 54.840 -0.290 0.000 0.848 351 L CB -0.889 41.001 42.059 -0.282 0.000 1.088 351 L HN 2.433 nan 8.230 nan 0.000 0.500 352 G N -0.825 107.523 108.800 -0.753 0.000 2.566 352 G HA2 0.100 4.060 3.960 0.000 0.000 0.599 352 G HA3 0.100 4.060 3.960 0.000 0.000 0.599 352 G C -0.547 173.308 174.900 -1.741 0.000 1.292 352 G CA -0.711 43.358 45.100 -1.718 0.000 0.922 352 G HN 0.598 nan 8.290 nan 0.000 0.514 353 A N 0.623 122.303 122.820 -1.901 0.000 2.546 353 A HA 0.566 4.886 4.320 0.000 0.000 0.243 353 A C -0.677 176.597 177.584 -0.517 0.000 1.063 353 A CA 0.461 51.890 52.037 -1.013 0.000 0.757 353 A CB 0.200 19.059 19.000 -0.234 0.000 0.991 353 A HN 0.816 nan 8.150 nan 0.000 0.503 354 P HA 0.177 nan 4.420 nan 0.000 0.266 354 P C -0.115 176.962 177.300 -0.371 0.000 1.561 354 P CA 0.251 63.142 63.100 -0.349 0.000 1.089 354 P CB -0.010 31.541 31.700 -0.249 0.000 1.534 355 Y N -1.413 118.695 120.300 -0.320 0.000 2.201 355 Y HA 0.089 4.639 4.550 0.000 0.000 0.292 355 Y C 0.646 176.571 175.900 0.042 0.000 1.119 355 Y CA 0.538 58.567 58.100 -0.119 0.000 1.127 355 Y CB -0.961 37.404 38.460 -0.158 0.000 1.019 355 Y HN -0.126 nan 8.280 nan 0.000 0.514 356 W N 1.500 122.901 121.300 0.168 0.000 5.432 356 W HA -0.191 4.469 4.660 -0.000 0.000 0.413 356 W C -0.671 175.932 176.519 0.140 0.000 1.618 356 W CA 0.240 57.665 57.345 0.133 0.000 0.942 356 W CB -1.421 28.131 29.460 0.153 0.000 2.830 356 W HN 0.066 nan 8.180 nan 0.000 1.362 357 D N 0.451 120.980 120.400 0.216 0.000 2.362 357 D HA 0.486 5.126 4.640 0.000 0.000 0.247 357 D C -1.897 174.456 176.300 0.089 0.000 1.050 357 D CA -2.408 51.703 54.000 0.186 0.000 0.839 357 D CB 2.081 42.979 40.800 0.164 0.000 1.283 357 D HN -0.198 nan 8.370 nan 0.000 0.477 358 P HA 0.225 nan 4.420 nan 0.000 0.302 358 P C -0.353 176.691 177.300 -0.427 0.000 1.455 358 P CA 0.070 63.007 63.100 -0.273 0.000 1.200 358 P CB 0.254 31.659 31.700 -0.491 0.000 1.586 359 Y N -0.908 119.445 120.300 0.088 0.000 2.471 359 Y HA 0.499 5.049 4.550 0.000 0.000 0.249 359 Y C 1.288 177.282 175.900 0.157 0.000 1.116 359 Y CA -0.669 57.494 58.100 0.106 0.000 1.240 359 Y CB -0.197 38.327 38.460 0.106 0.000 1.251 359 Y HN -0.159 nan 8.280 nan 0.000 0.527 360 A N 1.559 124.506 122.820 0.213 0.000 2.386 360 A HA 0.689 5.009 4.320 0.000 0.000 0.248 360 A C 0.190 177.816 177.584 0.070 0.000 1.082 360 A CA -0.111 52.001 52.037 0.124 0.000 0.789 360 A CB 0.405 19.407 19.000 0.003 0.000 1.025 360 A HN 0.213 nan 8.150 nan 0.000 0.490 361 R N 0.293 120.773 120.500 -0.035 0.000 2.594 361 R HA 0.327 4.667 4.340 0.000 0.000 0.265 361 R C 0.039 176.076 176.300 -0.440 0.000 1.070 361 R CA -0.085 55.885 56.100 -0.216 0.000 0.909 361 R CB 1.284 31.458 30.300 -0.210 0.000 1.243 361 R HN 1.201 nan 8.270 nan 0.000 0.455 362 G N 1.022 109.449 108.800 -0.623 0.000 2.228 362 G HA2 0.232 4.192 3.960 0.000 0.000 0.242 362 G HA3 0.232 4.192 3.960 0.000 0.000 0.242 362 G C -0.372 174.112 174.900 -0.694 0.000 0.987 362 G CA 0.746 45.311 45.100 -0.891 0.000 0.893 362 G HN 0.666 nan 8.290 nan 0.000 0.418 363 A N 2.274 124.784 122.820 -0.516 0.000 2.572 363 A HA 0.780 5.100 4.320 0.000 0.000 0.295 363 A C -0.649 176.733 177.584 -0.336 0.000 1.072 363 A CA -0.723 51.005 52.037 -0.515 0.000 0.691 363 A CB 1.411 20.098 19.000 -0.522 0.000 1.291 363 A HN 0.759 nan 8.150 nan 0.000 0.404 364 I N 1.042 121.317 120.570 -0.493 0.000 2.509 364 I HA 0.625 4.795 4.170 0.000 0.000 0.293 364 I C -1.349 174.577 176.117 -0.318 0.000 1.020 364 I CA -0.372 60.816 61.300 -0.186 0.000 1.088 364 I CB 1.807 39.759 38.000 -0.080 0.000 1.267 364 I HN 0.543 nan 8.210 nan 0.000 0.430 365 F N 1.772 121.730 119.950 0.013 0.000 2.593 365 F HA 0.675 5.202 4.527 0.000 0.000 0.320 365 F C 0.841 176.664 175.800 0.039 0.000 1.060 365 F CA -1.767 56.238 58.000 0.007 0.000 0.940 365 F CB 1.339 40.318 39.000 -0.036 0.000 1.268 365 F HN 0.603 nan 8.300 nan 0.000 0.475 366 G N 2.140 111.087 108.800 0.245 0.000 2.374 366 G HA2 -0.236 3.724 3.960 0.000 0.000 0.289 366 G HA3 -0.236 3.724 3.960 0.000 0.000 0.289 366 G C -0.748 174.191 174.900 0.065 0.000 1.004 366 G CA -0.422 44.757 45.100 0.131 0.000 1.292 366 G HN 0.582 nan 8.290 nan 0.000 0.502 367 L N 0.290 121.534 121.223 0.035 0.000 2.375 367 L HA 0.725 5.065 4.340 0.000 0.000 0.271 367 L C 0.845 177.713 176.870 -0.002 0.000 1.107 367 L CA -0.365 54.478 54.840 0.006 0.000 0.806 367 L CB 1.748 43.803 42.059 -0.007 0.000 1.146 367 L HN 0.319 nan 8.230 nan 0.000 0.447 368 T N 0.785 115.331 114.554 -0.013 0.000 2.896 368 T HA 0.290 4.640 4.350 0.000 0.000 0.297 368 T C 0.831 175.526 174.700 -0.007 0.000 1.108 368 T CA -0.732 61.361 62.100 -0.012 0.000 1.004 368 T CB 2.082 70.935 68.868 -0.026 0.000 1.159 368 T HN 0.486 nan 8.240 nan 0.000 0.499 369 R N 1.188 121.686 120.500 -0.003 0.000 2.174 369 R HA -0.117 4.223 4.340 0.000 0.000 0.253 369 R C 1.891 178.195 176.300 0.008 0.000 1.165 369 R CA 1.769 57.870 56.100 0.001 0.000 0.984 369 R CB -0.773 29.527 30.300 0.001 0.000 0.873 369 R HN 0.741 nan 8.270 nan 0.000 0.456 370 G N -0.067 108.739 108.800 0.010 0.000 3.088 370 G HA2 0.132 4.092 3.960 0.000 0.000 0.217 370 G HA3 0.132 4.092 3.960 0.000 0.000 0.217 370 G C 0.336 175.286 174.900 0.082 0.000 1.159 370 G CA -0.327 44.793 45.100 0.034 0.000 0.760 370 G HN -0.006 nan 8.290 nan 0.000 0.550 371 V N 1.938 121.884 119.914 0.054 0.000 2.637 371 V HA 0.251 4.371 4.120 0.000 0.000 0.296 371 V C 0.166 176.379 176.094 0.197 0.000 1.046 371 V CA -0.274 62.113 62.300 0.145 0.000 1.066 371 V CB 0.753 32.593 31.823 0.028 0.000 0.968 371 V HN 0.685 nan 8.190 nan 0.000 0.483 372 N N 3.476 122.369 118.700 0.322 0.000 2.577 372 N HA 0.679 5.419 4.740 0.000 0.000 0.285 372 N C 0.717 176.212 175.510 -0.025 0.000 1.309 372 N CA -0.227 52.849 53.050 0.042 0.000 0.798 372 N CB 1.443 39.879 38.487 -0.084 0.000 1.463 372 N HN 0.511 nan 8.380 nan 0.000 0.518 373 A N 0.880 123.642 122.820 -0.096 0.000 1.893 373 A HA -0.401 3.919 4.320 0.000 0.000 0.222 373 A C 1.713 179.209 177.584 -0.148 0.000 1.309 373 A CA 2.646 54.600 52.037 -0.138 0.000 0.681 373 A CB -1.580 17.282 19.000 -0.231 0.000 0.842 373 A HN 0.801 nan 8.150 nan 0.000 0.468 374 N N -0.729 117.832 118.700 -0.232 0.000 2.061 374 N HA -0.182 4.558 4.740 0.000 0.000 0.193 374 N C 1.447 176.864 175.510 -0.156 0.000 1.030 374 N CA 1.905 54.827 53.050 -0.215 0.000 0.856 374 N CB -0.909 37.419 38.487 -0.264 0.000 1.023 374 N HN 0.834 nan 8.380 nan 0.000 0.424 375 H N 0.524 119.553 119.070 -0.068 0.000 2.252 375 H HA -0.093 4.463 4.556 0.000 0.000 0.292 375 H C 1.990 177.301 175.328 -0.029 0.000 1.082 375 H CA 1.494 57.510 56.048 -0.054 0.000 1.229 375 H CB -0.063 29.674 29.762 -0.042 0.000 1.353 375 H HN 0.087 nan 8.280 nan 0.000 0.488 376 I N 0.451 121.099 120.570 0.130 0.000 2.068 376 I HA -0.302 3.868 4.170 0.000 0.000 0.238 376 I C 2.437 178.614 176.117 0.101 0.000 1.046 376 I CA 1.511 62.875 61.300 0.107 0.000 1.306 376 I CB -1.048 37.003 38.000 0.084 0.000 1.023 376 I HN 0.251 nan 8.210 nan 0.000 0.399 377 I N 0.604 121.207 120.570 0.054 0.000 2.091 377 I HA -0.386 3.784 4.170 0.000 0.000 0.240 377 I C 2.928 179.096 176.117 0.084 0.000 1.046 377 I CA 2.152 63.496 61.300 0.075 0.000 1.306 377 I CB -0.510 37.524 38.000 0.056 0.000 1.018 377 I HN 0.223 nan 8.210 nan 0.000 0.404 378 R N 0.704 121.216 120.500 0.020 0.000 2.080 378 R HA -0.248 4.092 4.340 0.000 0.000 0.236 378 R C 2.356 178.696 176.300 0.066 0.000 1.137 378 R CA 1.914 58.008 56.100 -0.011 0.000 0.943 378 R CB -0.530 29.710 30.300 -0.099 0.000 0.846 378 R HN 0.390 nan 8.270 nan 0.000 0.431 379 A N 0.191 123.053 122.820 0.070 0.000 1.896 379 A HA -0.272 4.048 4.320 0.000 0.000 0.220 379 A C 2.270 179.958 177.584 0.173 0.000 1.206 379 A CA 2.543 54.638 52.037 0.097 0.000 0.647 379 A CB -1.418 17.650 19.000 0.113 0.000 0.828 379 A HN 0.590 nan 8.150 nan 0.000 0.455 380 T N 0.384 115.055 114.554 0.196 0.000 2.622 380 T HA -0.145 4.205 4.350 0.000 0.000 0.266 380 T C 1.854 176.683 174.700 0.215 0.000 1.047 380 T CA 1.536 63.781 62.100 0.242 0.000 1.159 380 T CB -0.506 68.522 68.868 0.266 0.000 0.863 380 T HN 0.372 nan 8.240 nan 0.000 0.422 381 L N 0.835 122.173 121.223 0.191 0.000 2.013 381 L HA -0.208 4.132 4.340 0.000 0.000 0.212 381 L C 2.787 179.741 176.870 0.139 0.000 1.073 381 L CA 1.738 56.692 54.840 0.190 0.000 0.753 381 L CB -0.722 41.495 42.059 0.263 0.000 0.890 381 L HN 0.438 nan 8.230 nan 0.000 0.432 382 E N -0.150 120.096 120.200 0.078 0.000 2.118 382 E HA -0.233 4.117 4.350 0.000 0.000 0.195 382 E C 2.204 178.930 176.600 0.211 0.000 0.992 382 E CA 1.474 57.868 56.400 -0.011 0.000 0.804 382 E CB -0.246 29.329 29.700 -0.208 0.000 0.741 382 E HN 0.594 nan 8.360 nan 0.000 0.458 383 S N 1.766 117.642 115.700 0.293 0.000 2.389 383 S HA -0.268 4.202 4.470 0.000 0.000 0.231 383 S C 2.070 176.696 174.600 0.042 0.000 1.052 383 S CA 1.372 59.722 58.200 0.250 0.000 1.053 383 S CB -0.823 62.570 63.200 0.321 0.000 0.886 383 S HN 0.248 nan 8.310 nan 0.000 0.456 384 I N 2.916 123.546 120.570 0.100 0.000 2.068 384 I HA -0.284 3.886 4.170 0.000 0.000 0.238 384 I C 3.180 179.307 176.117 0.015 0.000 1.046 384 I CA 1.777 63.127 61.300 0.082 0.000 1.306 384 I CB -1.556 36.536 38.000 0.153 0.000 1.023 384 I HN 0.513 nan 8.210 nan 0.000 0.399 385 A N 0.342 123.161 122.820 -0.002 0.000 1.883 385 A HA -0.247 4.073 4.320 0.000 0.000 0.217 385 A C 2.196 179.598 177.584 -0.302 0.000 1.186 385 A CA 1.677 53.636 52.037 -0.130 0.000 0.624 385 A CB -1.147 17.759 19.000 -0.156 0.000 0.822 385 A HN 0.395 nan 8.150 nan 0.000 0.444 386 Y N -0.240 119.873 120.300 -0.312 0.000 1.993 386 Y HA -0.335 4.215 4.550 0.000 0.000 0.267 386 Y C 2.796 178.397 175.900 -0.497 0.000 1.155 386 Y CA 2.163 59.851 58.100 -0.687 0.000 1.105 386 Y CB -1.102 36.222 38.460 -1.892 0.000 0.960 386 Y HN 0.403 nan 8.280 nan 0.000 0.486 387 Q N -0.580 119.033 119.800 -0.312 0.000 2.047 387 Q HA -0.283 4.057 4.340 0.000 0.000 0.211 387 Q C 2.223 178.225 176.000 0.005 0.000 1.005 387 Q CA 3.111 58.938 55.803 0.040 0.000 0.866 387 Q CB -0.704 28.050 28.738 0.028 0.000 0.938 387 Q HN 0.478 nan 8.270 nan 0.000 0.414 388 T N 0.210 114.717 114.554 -0.078 0.000 2.624 388 T HA -0.333 4.017 4.350 0.000 0.000 0.266 388 T C 1.607 176.259 174.700 -0.080 0.000 1.050 388 T CA 1.979 64.022 62.100 -0.095 0.000 1.163 388 T CB -0.415 68.411 68.868 -0.070 0.000 0.861 388 T HN 0.333 nan 8.240 nan 0.000 0.443 389 R N 1.242 121.672 120.500 -0.117 0.000 2.115 389 R HA -0.184 4.156 4.340 0.000 0.000 0.239 389 R C 1.975 178.254 176.300 -0.035 0.000 1.133 389 R CA 2.395 58.398 56.100 -0.161 0.000 0.935 389 R CB -0.692 29.417 30.300 -0.318 0.000 0.853 389 R HN 0.335 nan 8.270 nan 0.000 0.433 390 D N -0.109 120.375 120.400 0.141 0.000 2.204 390 D HA -0.227 4.413 4.640 0.000 0.000 0.189 390 D C 1.942 178.278 176.300 0.060 0.000 1.006 390 D CA 2.388 56.519 54.000 0.218 0.000 0.855 390 D CB -0.700 40.277 40.800 0.295 0.000 0.946 390 D HN 0.381 nan 8.370 nan 0.000 0.448 391 V N -0.466 119.456 119.914 0.014 0.000 2.323 391 V HA -0.107 4.013 4.120 0.000 0.000 0.244 391 V C 2.557 178.647 176.094 -0.007 0.000 1.041 391 V CA 1.262 63.556 62.300 -0.011 0.000 1.025 391 V CB -1.183 30.619 31.823 -0.035 0.000 0.656 391 V HN 0.190 nan 8.190 nan 0.000 0.451 392 L N 0.402 121.610 121.223 -0.027 0.000 2.064 392 L HA -0.281 4.059 4.340 0.000 0.000 0.216 392 L C 2.685 179.542 176.870 -0.022 0.000 1.077 392 L CA 2.560 57.383 54.840 -0.030 0.000 0.766 392 L CB -0.378 41.646 42.059 -0.058 0.000 0.890 392 L HN 0.454 nan 8.230 nan 0.000 0.435 393 E N -0.267 119.918 120.200 -0.025 0.000 2.001 393 E HA -0.259 4.091 4.350 0.000 0.000 0.195 393 E C 2.231 178.835 176.600 0.007 0.000 1.002 393 E CA 1.189 57.581 56.400 -0.015 0.000 0.819 393 E CB -0.422 29.270 29.700 -0.012 0.000 0.769 393 E HN 0.670 nan 8.360 nan 0.000 0.454 394 A N 1.002 123.832 122.820 0.017 0.000 2.009 394 A HA -0.322 3.998 4.320 0.000 0.000 0.222 394 A C 2.135 179.737 177.584 0.029 0.000 1.175 394 A CA 2.184 54.236 52.037 0.024 0.000 0.651 394 A CB -0.651 18.365 19.000 0.026 0.000 0.815 394 A HN 0.304 nan 8.150 nan 0.000 0.459 395 M N -0.236 119.380 119.600 0.027 0.000 2.065 395 M HA -0.258 4.222 4.480 0.000 0.000 0.259 395 M C 2.355 178.671 176.300 0.026 0.000 1.069 395 M CA 2.340 57.661 55.300 0.034 0.000 1.110 395 M CB -0.408 32.211 32.600 0.031 0.000 1.328 395 M HN 0.586 nan 8.290 nan 0.000 0.405 396 Q N -0.061 119.747 119.800 0.013 0.000 2.002 396 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 396 Q C 2.232 178.240 176.000 0.014 0.000 0.988 396 Q CA 1.726 57.535 55.803 0.010 0.000 0.843 396 Q CB -0.925 27.812 28.738 -0.003 0.000 0.908 396 Q HN 0.685 nan 8.270 nan 0.000 0.420 397 A N 2.224 125.052 122.820 0.014 0.000 1.906 397 A HA -0.342 3.978 4.320 0.000 0.000 0.222 397 A C 1.794 179.391 177.584 0.021 0.000 1.282 397 A CA 2.459 54.506 52.037 0.017 0.000 0.675 397 A CB -0.972 18.041 19.000 0.021 0.000 0.838 397 A HN 0.350 nan 8.150 nan 0.000 0.469 398 D N -0.815 119.602 120.400 0.028 0.000 2.084 398 D HA -0.102 4.538 4.640 0.000 0.000 0.196 398 D C 2.590 178.906 176.300 0.026 0.000 0.985 398 D CA 2.098 56.117 54.000 0.030 0.000 0.826 398 D CB -0.454 40.372 40.800 0.043 0.000 0.978 398 D HN 0.597 nan 8.370 nan 0.000 0.456 399 S N -0.680 115.038 115.700 0.029 0.000 2.419 399 S HA -0.011 4.459 4.470 0.000 0.000 0.233 399 S C 1.918 176.531 174.600 0.022 0.000 1.016 399 S CA 1.479 59.696 58.200 0.029 0.000 0.974 399 S CB -0.369 62.851 63.200 0.034 0.000 0.786 399 S HN 0.404 nan 8.310 nan 0.000 0.492 400 G N 0.926 109.736 108.800 0.018 0.000 2.148 400 G HA2 -0.227 3.733 3.960 0.000 0.000 0.254 400 G HA3 -0.227 3.733 3.960 0.000 0.000 0.254 400 G C -0.017 174.892 174.900 0.015 0.000 0.981 400 G CA 0.472 45.581 45.100 0.014 0.000 0.670 400 G HN 0.705 nan 8.290 nan 0.000 0.528 401 I N -0.568 120.012 120.570 0.016 0.000 2.533 401 I HA 0.732 4.902 4.170 0.000 0.000 0.290 401 I C 0.498 176.619 176.117 0.006 0.000 1.056 401 I CA -0.983 60.327 61.300 0.017 0.000 1.057 401 I CB 1.852 39.868 38.000 0.028 0.000 1.240 401 I HN 0.242 nan 8.210 nan 0.000 0.423 402 R N 5.054 125.550 120.500 -0.006 0.000 2.308 402 R HA 0.637 4.977 4.340 0.000 0.000 0.305 402 R C -1.022 175.260 176.300 -0.030 0.000 1.053 402 R CA -0.485 55.591 56.100 -0.040 0.000 0.957 402 R CB 0.518 30.767 30.300 -0.086 0.000 1.022 402 R HN 0.466 nan 8.270 nan 0.000 0.461 403 L N 2.038 123.240 121.223 -0.035 0.000 2.292 403 L HA 0.317 4.657 4.340 0.000 0.000 0.284 403 L C 1.178 178.029 176.870 -0.032 0.000 1.065 403 L CA -0.414 54.427 54.840 0.002 0.000 0.806 403 L CB 1.259 43.324 42.059 0.010 0.000 1.175 403 L HN 0.897 nan 8.230 nan 0.000 0.431 404 H N 1.808 120.878 119.070 0.000 0.000 2.395 404 H HA 0.331 4.887 4.556 0.000 0.000 0.299 404 H C 0.270 175.597 175.328 -0.002 0.000 1.070 404 H CA 1.169 57.217 56.048 -0.001 0.000 1.356 404 H CB 0.537 30.300 29.762 0.002 0.000 1.401 404 H HN 0.686 nan 8.280 nan 0.000 0.524 405 A N -0.265 122.630 122.820 0.124 0.000 2.572 405 A HA 0.426 4.746 4.320 0.000 0.000 0.295 405 A C -1.559 176.055 177.584 0.051 0.000 1.072 405 A CA -0.710 51.371 52.037 0.073 0.000 0.691 405 A CB 1.191 20.241 19.000 0.083 0.000 1.291 405 A HN 0.138 nan 8.150 nan 0.000 0.404 406 L N 1.575 122.818 121.223 0.034 0.000 2.264 406 L HA 0.467 4.807 4.340 0.000 0.000 0.289 406 L C 0.167 177.068 176.870 0.050 0.000 1.044 406 L CA -0.494 54.367 54.840 0.035 0.000 0.807 406 L CB 1.076 43.147 42.059 0.020 0.000 1.192 406 L HN 0.909 nan 8.230 nan 0.000 0.425 407 R N 2.913 123.449 120.500 0.061 0.000 2.308 407 R HA 0.509 4.849 4.340 0.000 0.000 0.305 407 R C -0.648 175.710 176.300 0.096 0.000 1.053 407 R CA -0.226 55.915 56.100 0.068 0.000 0.957 407 R CB 1.057 31.395 30.300 0.062 0.000 1.022 407 R HN 0.503 nan 8.270 nan 0.000 0.461 408 V N -0.179 119.793 119.914 0.097 0.000 3.158 408 V HA 0.849 4.969 4.120 0.000 0.000 0.311 408 V C -1.212 174.964 176.094 0.136 0.000 1.181 408 V CA -0.773 61.623 62.300 0.160 0.000 1.054 408 V CB 2.377 34.291 31.823 0.151 0.000 1.085 408 V HN 0.983 nan 8.190 nan 0.000 0.446 409 D N -1.920 118.607 120.400 0.213 0.000 2.807 409 D HA 0.645 5.285 4.640 0.000 0.000 0.279 409 D C -0.335 176.098 176.300 0.221 0.000 1.247 409 D CA 0.247 54.342 54.000 0.158 0.000 0.749 409 D CB 0.846 41.711 40.800 0.109 0.000 1.264 409 D HN 2.263 nan 8.370 nan 0.000 0.421 410 G N -1.518 107.374 108.800 0.153 0.000 2.617 410 G HA2 0.448 4.408 3.960 0.000 0.000 0.686 410 G HA3 0.448 4.408 3.960 0.000 0.000 0.686 410 G C 0.783 175.756 174.900 0.123 0.000 1.214 410 G CA 0.066 45.261 45.100 0.159 0.000 0.796 410 G HN 1.352 nan 8.290 nan 0.000 0.654 411 G N 0.899 109.761 108.800 0.104 0.000 2.672 411 G HA2 0.108 4.068 3.960 0.000 0.000 0.218 411 G HA3 0.108 4.068 3.960 0.000 0.000 0.218 411 G C 2.370 177.305 174.900 0.059 0.000 1.238 411 G CA 3.497 48.642 45.100 0.075 0.000 0.791 411 G HN 2.407 nan 8.290 nan 0.000 0.606 412 A N 0.049 122.920 122.820 0.085 0.000 2.016 412 A HA -0.222 4.098 4.320 0.000 0.000 0.225 412 A C 2.758 180.289 177.584 -0.089 0.000 1.230 412 A CA 3.619 55.680 52.037 0.039 0.000 0.678 412 A CB -1.226 17.842 19.000 0.114 0.000 0.826 412 A HN 1.373 nan 8.150 nan 0.000 0.484 413 V N -2.707 117.138 119.914 -0.116 0.000 2.867 413 V HA 0.025 4.145 4.120 0.000 0.000 0.260 413 V C 2.254 178.274 176.094 -0.123 0.000 1.099 413 V CA 2.052 64.213 62.300 -0.232 0.000 1.122 413 V CB -1.268 30.450 31.823 -0.175 0.000 0.708 413 V HN 0.727 nan 8.190 nan 0.000 0.490 414 A N 0.755 123.553 122.820 -0.037 0.000 2.067 414 A HA -0.063 4.257 4.320 0.000 0.000 0.219 414 A C 1.612 179.213 177.584 0.029 0.000 1.158 414 A CA 1.080 53.125 52.037 0.014 0.000 0.661 414 A CB -0.811 18.206 19.000 0.028 0.000 0.801 414 A HN 0.618 nan 8.150 nan 0.000 0.452 415 N N 1.525 120.225 118.700 -0.000 0.000 2.410 415 N HA -0.021 4.719 4.740 0.000 0.000 0.281 415 N C 0.239 175.767 175.510 0.031 0.000 1.241 415 N CA -0.014 53.060 53.050 0.039 0.000 0.998 415 N CB -0.203 38.310 38.487 0.044 0.000 1.376 415 N HN 0.304 nan 8.380 nan 0.000 0.490 416 N N 2.210 120.991 118.700 0.135 0.000 2.137 416 N HA -0.221 4.519 4.740 0.000 0.000 0.190 416 N C 1.332 176.984 175.510 0.236 0.000 1.017 416 N CA 0.943 54.150 53.050 0.262 0.000 0.859 416 N CB -0.266 38.397 38.487 0.294 0.000 1.002 416 N HN 0.565 nan 8.380 nan 0.000 0.428 417 F N 2.057 122.047 119.950 0.066 0.000 2.051 417 F HA -0.085 4.442 4.527 0.000 0.000 0.296 417 F C 2.342 178.157 175.800 0.024 0.000 1.122 417 F CA 0.961 58.992 58.000 0.050 0.000 1.201 417 F CB -0.811 38.197 39.000 0.012 0.000 0.978 417 F HN -0.066 nan 8.300 nan 0.000 0.472 418 L N 0.042 121.097 121.223 -0.280 0.000 2.021 418 L HA -0.328 4.012 4.340 0.000 0.000 0.215 418 L C 2.425 179.043 176.870 -0.420 0.000 1.074 418 L CA 1.905 56.523 54.840 -0.371 0.000 0.760 418 L CB -0.474 41.477 42.059 -0.179 0.000 0.889 418 L HN 0.304 nan 8.230 nan 0.000 0.433 419 M N -1.156 118.149 119.600 -0.492 0.000 2.065 419 M HA -0.246 4.234 4.480 0.000 0.000 0.259 419 M C 2.199 178.156 176.300 -0.572 0.000 1.071 419 M CA 1.626 56.427 55.300 -0.832 0.000 1.109 419 M CB -1.573 30.019 32.600 -1.679 0.000 1.313 419 M HN 0.293 nan 8.290 nan 0.000 0.408 420 Q N -0.033 119.643 119.800 -0.207 0.000 1.998 420 Q HA -0.197 4.143 4.340 0.000 0.000 0.209 420 Q C 2.065 178.005 176.000 -0.101 0.000 1.002 420 Q CA 1.833 57.682 55.803 0.077 0.000 0.858 420 Q CB -1.027 27.827 28.738 0.195 0.000 0.932 420 Q HN 0.451 nan 8.270 nan 0.000 0.416 421 F N 1.686 121.381 119.950 -0.423 0.000 2.048 421 F HA -0.367 4.160 4.527 0.000 0.000 0.296 421 F C 2.563 178.148 175.800 -0.358 0.000 1.109 421 F CA 2.503 60.229 58.000 -0.457 0.000 1.214 421 F CB -0.859 37.678 39.000 -0.773 0.000 0.963 421 F HN 0.208 nan 8.300 nan 0.000 0.491 422 Q N 0.420 119.978 119.800 -0.404 0.000 2.047 422 Q HA -0.275 4.065 4.340 0.000 0.000 0.211 422 Q C 2.535 178.300 176.000 -0.392 0.000 1.005 422 Q CA 2.791 58.340 55.803 -0.422 0.000 0.866 422 Q CB -1.260 27.291 28.738 -0.312 0.000 0.938 422 Q HN 0.506 nan 8.270 nan 0.000 0.414 423 S N -0.459 115.072 115.700 -0.281 0.000 2.369 423 S HA -0.234 4.236 4.470 0.000 0.000 0.225 423 S C 1.474 175.946 174.600 -0.212 0.000 1.043 423 S CA 1.781 59.876 58.200 -0.175 0.000 1.074 423 S CB -0.702 62.474 63.200 -0.040 0.000 0.962 423 S HN 0.549 nan 8.310 nan 0.000 0.433 424 D N 0.919 121.172 120.400 -0.244 0.000 2.108 424 D HA -0.103 4.537 4.640 0.000 0.000 0.190 424 D C 1.816 177.919 176.300 -0.328 0.000 0.995 424 D CA 1.283 55.142 54.000 -0.235 0.000 0.834 424 D CB -0.733 39.931 40.800 -0.227 0.000 0.967 424 D HN 0.420 nan 8.370 nan 0.000 0.446 425 I N 0.336 120.544 120.570 -0.604 0.000 2.657 425 I HA -0.151 4.019 4.170 0.000 0.000 0.261 425 I C 1.880 177.730 176.117 -0.446 0.000 1.212 425 I CA 0.904 61.815 61.300 -0.648 0.000 1.453 425 I CB -0.165 37.116 38.000 -1.197 0.000 1.092 425 I HN 0.016 nan 8.210 nan 0.000 0.452 426 L N -0.396 120.603 121.223 -0.372 0.000 2.357 426 L HA 0.295 4.635 4.340 0.000 0.000 0.211 426 L C 1.442 178.193 176.870 -0.197 0.000 1.075 426 L CA 0.633 55.306 54.840 -0.278 0.000 0.830 426 L CB -0.356 41.569 42.059 -0.224 0.000 0.996 426 L HN 0.330 nan 8.230 nan 0.000 0.467 427 G N 1.311 110.007 108.800 -0.173 0.000 2.248 427 G HA2 -0.209 3.751 3.960 0.000 0.000 0.263 427 G HA3 -0.209 3.751 3.960 0.000 0.000 0.263 427 G C -0.041 174.804 174.900 -0.092 0.000 1.082 427 G CA 0.317 45.349 45.100 -0.113 0.000 0.863 427 G HN 0.273 nan 8.290 nan 0.000 0.495 428 T N -0.790 113.710 114.554 -0.089 0.000 2.923 428 T HA 0.493 4.843 4.350 0.000 0.000 0.311 428 T C 0.131 174.815 174.700 -0.026 0.000 1.183 428 T CA -0.884 61.180 62.100 -0.059 0.000 1.020 428 T CB 1.726 70.551 68.868 -0.071 0.000 1.165 428 T HN 0.450 nan 8.240 nan 0.000 0.482 429 R N 1.472 121.978 120.500 0.009 0.000 2.449 429 R HA 0.427 4.767 4.340 0.000 0.000 0.296 429 R C -0.868 175.460 176.300 0.047 0.000 1.047 429 R CA -0.038 56.089 56.100 0.045 0.000 1.018 429 R CB 0.261 30.598 30.300 0.061 0.000 0.962 429 R HN 0.334 nan 8.270 nan 0.000 0.428 430 V N 4.801 124.762 119.914 0.079 0.000 2.448 430 V HA 0.184 4.304 4.120 0.000 0.000 0.295 430 V C -0.373 175.798 176.094 0.129 0.000 1.025 430 V CA -0.697 61.632 62.300 0.048 0.000 0.859 430 V CB 1.722 33.504 31.823 -0.069 0.000 0.988 430 V HN 0.767 nan 8.190 nan 0.000 0.431 431 E N 4.650 124.901 120.200 0.085 0.000 2.114 431 E HA 0.522 4.872 4.350 0.000 0.000 0.266 431 E C -0.522 176.132 176.600 0.091 0.000 0.896 431 E CA -0.799 55.667 56.400 0.109 0.000 0.750 431 E CB 1.933 31.680 29.700 0.079 0.000 1.121 431 E HN 0.522 nan 8.360 nan 0.000 0.413 432 R N 4.451 125.036 120.500 0.142 0.000 2.204 432 R HA 0.259 4.599 4.340 0.000 0.000 0.341 432 R C -2.344 174.015 176.300 0.098 0.000 1.035 432 R CA -1.964 54.204 56.100 0.114 0.000 0.887 432 R CB 0.737 31.150 30.300 0.188 0.000 1.114 432 R HN 0.355 nan 8.270 nan 0.000 0.473 433 P HA 0.051 nan 4.420 nan 0.000 0.274 433 P C -0.288 177.042 177.300 0.050 0.000 1.256 433 P CA -0.247 62.885 63.100 0.053 0.000 0.795 433 P CB 0.836 32.563 31.700 0.045 0.000 1.038 434 E N 0.115 120.340 120.200 0.041 0.000 2.017 434 E HA -0.177 4.173 4.350 0.000 0.000 0.220 434 E C 0.278 176.900 176.600 0.038 0.000 1.032 434 E CA 1.290 57.713 56.400 0.037 0.000 0.888 434 E CB -1.596 28.123 29.700 0.033 0.000 0.801 434 E HN 0.108 nan 8.360 nan 0.000 0.503 435 V N 2.543 122.479 119.914 0.036 0.000 2.372 435 V HA 0.095 4.215 4.120 0.000 0.000 0.261 435 V C 0.796 176.911 176.094 0.035 0.000 1.055 435 V CA -0.052 62.269 62.300 0.034 0.000 0.930 435 V CB 0.709 32.551 31.823 0.032 0.000 1.031 435 V HN 0.330 nan 8.190 nan 0.000 0.479 436 R N 2.992 123.515 120.500 0.039 0.000 2.341 436 R HA -0.040 4.300 4.340 0.000 0.000 0.213 436 R C 0.258 176.587 176.300 0.048 0.000 1.082 436 R CA 0.828 56.956 56.100 0.047 0.000 1.017 436 R CB 0.044 30.373 30.300 0.049 0.000 0.860 436 R HN 0.701 nan 8.270 nan 0.000 0.473 437 E N 1.002 121.222 120.200 0.034 0.000 2.969 437 E HA 0.047 4.397 4.350 0.000 0.000 0.213 437 E C 0.702 177.300 176.600 -0.003 0.000 1.107 437 E CA -0.196 56.219 56.400 0.026 0.000 1.007 437 E CB 1.258 30.977 29.700 0.032 0.000 1.326 437 E HN 0.101 nan 8.360 nan 0.000 0.432 438 V N -1.381 118.528 119.914 -0.008 0.000 2.488 438 V HA -0.189 3.931 4.120 0.000 0.000 0.246 438 V C 2.169 178.218 176.094 -0.074 0.000 1.046 438 V CA 1.636 63.901 62.300 -0.058 0.000 1.053 438 V CB -0.568 31.239 31.823 -0.026 0.000 0.679 438 V HN 0.425 nan 8.190 nan 0.000 0.458 439 T N 0.943 115.486 114.554 -0.017 0.000 2.668 439 T HA -0.364 3.986 4.350 0.000 0.000 0.265 439 T C 1.967 176.647 174.700 -0.033 0.000 1.041 439 T CA 3.112 65.207 62.100 -0.008 0.000 1.160 439 T CB -0.627 68.252 68.868 0.018 0.000 0.857 439 T HN 0.878 nan 8.240 nan 0.000 0.455 440 A N 0.539 123.335 122.820 -0.039 0.000 1.898 440 A HA 0.077 4.397 4.320 0.000 0.000 0.216 440 A C 2.325 179.840 177.584 -0.114 0.000 1.181 440 A CA 1.303 53.316 52.037 -0.041 0.000 0.620 440 A CB -0.720 18.272 19.000 -0.013 0.000 0.819 440 A HN 0.564 nan 8.150 nan 0.000 0.442 441 L N -0.406 120.677 121.223 -0.233 0.000 1.997 441 L HA -0.244 4.096 4.340 0.000 0.000 0.216 441 L C 2.844 179.220 176.870 -0.823 0.000 1.074 441 L CA 1.418 55.894 54.840 -0.607 0.000 0.763 441 L CB -1.522 40.090 42.059 -0.745 0.000 0.890 441 L HN 0.504 nan 8.230 nan 0.000 0.434 442 G N 0.068 108.592 108.800 -0.460 0.000 2.802 442 G HA2 -0.411 3.549 3.960 0.000 0.000 0.222 442 G HA3 -0.411 3.549 3.960 0.000 0.000 0.222 442 G C 1.700 176.668 174.900 0.112 0.000 1.248 442 G CA 1.703 46.775 45.100 -0.046 0.000 0.787 442 G HN 0.528 nan 8.290 nan 0.000 0.643 443 A N 0.903 123.755 122.820 0.054 0.000 1.927 443 A HA 0.055 4.375 4.320 0.000 0.000 0.220 443 A C 2.867 180.557 177.584 0.177 0.000 1.185 443 A CA 3.058 55.153 52.037 0.096 0.000 0.639 443 A CB -1.049 17.985 19.000 0.056 0.000 0.820 443 A HN 1.261 nan 8.150 nan 0.000 0.451 444 A N -0.896 122.022 122.820 0.163 0.000 1.829 444 A HA -0.115 4.205 4.320 0.000 0.000 0.216 444 A C 1.991 179.959 177.584 0.640 0.000 1.207 444 A CA 1.762 54.009 52.037 0.350 0.000 0.622 444 A CB -1.181 18.037 19.000 0.364 0.000 0.846 444 A HN 0.555 nan 8.150 nan 0.000 0.447 445 Y N -0.387 120.120 120.300 0.344 0.000 2.073 445 Y HA -0.283 4.267 4.550 0.000 0.000 0.270 445 Y C 2.276 178.461 175.900 0.474 0.000 1.226 445 Y CA 1.427 59.710 58.100 0.305 0.000 1.117 445 Y CB -1.559 37.003 38.460 0.170 0.000 0.939 445 Y HN 0.218 nan 8.280 nan 0.000 0.504 446 L N -0.487 121.099 121.223 0.604 0.000 1.921 446 L HA -0.224 4.116 4.340 0.000 0.000 0.219 446 L C 2.745 179.811 176.870 0.326 0.000 1.081 446 L CA 2.165 57.230 54.840 0.373 0.000 0.771 446 L CB -1.407 40.747 42.059 0.157 0.000 0.888 446 L HN 0.163 nan 8.230 nan 0.000 0.433 447 A N -0.366 122.621 122.820 0.278 0.000 1.927 447 A HA -0.236 4.084 4.320 0.000 0.000 0.220 447 A C 2.359 180.086 177.584 0.237 0.000 1.185 447 A CA 2.159 54.328 52.037 0.220 0.000 0.639 447 A CB -1.673 17.434 19.000 0.179 0.000 0.820 447 A HN 0.554 nan 8.150 nan 0.000 0.451 448 G N -0.443 108.581 108.800 0.374 0.000 2.446 448 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 448 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 448 G C 1.396 176.565 174.900 0.447 0.000 1.168 448 G CA 1.192 46.525 45.100 0.387 0.000 0.771 448 G HN 0.346 nan 8.290 nan 0.000 0.551 449 L N 1.577 123.118 121.223 0.530 0.000 1.989 449 L HA -0.005 4.335 4.340 0.000 0.000 0.211 449 L C 3.285 180.296 176.870 0.235 0.000 1.071 449 L CA 1.775 56.844 54.840 0.381 0.000 0.749 449 L CB -1.321 40.939 42.059 0.335 0.000 0.890 449 L HN 0.320 nan 8.230 nan 0.000 0.431 450 A N -2.003 120.933 122.820 0.192 0.000 2.194 450 A HA -0.120 4.200 4.320 0.000 0.000 0.220 450 A C 1.927 179.553 177.584 0.070 0.000 1.162 450 A CA 1.567 53.660 52.037 0.094 0.000 0.674 450 A CB -0.380 18.642 19.000 0.037 0.000 0.789 450 A HN 0.265 nan 8.150 nan 0.000 0.470 451 V N -1.671 118.309 119.914 0.110 0.000 3.172 451 V HA 0.426 4.546 4.120 0.000 0.000 0.343 451 V C 1.254 177.408 176.094 0.100 0.000 1.429 451 V CA 0.705 63.053 62.300 0.079 0.000 1.149 451 V CB -0.288 31.571 31.823 0.061 0.000 1.106 451 V HN 1.118 nan 8.190 nan 0.000 0.526 452 G N 0.561 109.434 108.800 0.120 0.000 2.186 452 G HA2 -0.427 3.533 3.960 0.000 0.000 0.266 452 G HA3 -0.427 3.533 3.960 0.000 0.000 0.266 452 G C 0.769 175.726 174.900 0.094 0.000 0.982 452 G CA 0.987 46.150 45.100 0.104 0.000 0.670 452 G HN 0.617 nan 8.290 nan 0.000 0.533 453 F N 0.029 119.938 119.950 -0.068 0.000 2.147 453 F HA 0.125 4.652 4.527 0.000 0.000 0.301 453 F C 1.252 176.900 175.800 -0.253 0.000 1.084 453 F CA 1.641 59.482 58.000 -0.266 0.000 1.268 453 F CB 0.086 38.765 39.000 -0.536 0.000 1.009 453 F HN 0.312 nan 8.300 nan 0.000 0.486 454 W N -0.701 120.681 121.300 0.137 0.000 2.962 454 W HA 0.281 4.941 4.660 0.000 0.000 0.341 454 W C 0.783 177.321 176.519 0.031 0.000 1.155 454 W CA -0.596 56.758 57.345 0.015 0.000 1.165 454 W CB 0.922 30.349 29.460 -0.054 0.000 1.435 454 W HN -0.290 nan 8.180 nan 0.000 0.546 455 Q N 0.934 120.881 119.800 0.246 0.000 2.259 455 Q HA 0.006 4.346 4.340 0.000 0.000 0.201 455 Q C 0.304 176.367 176.000 0.104 0.000 0.938 455 Q CA 1.154 57.040 55.803 0.138 0.000 0.872 455 Q CB 0.290 29.079 28.738 0.085 0.000 0.971 455 Q HN 0.655 nan 8.270 nan 0.000 0.494 456 N N -2.419 116.317 118.700 0.060 0.000 3.533 456 N HA 0.014 4.754 4.740 0.000 0.000 0.229 456 N C -0.075 175.333 175.510 -0.170 0.000 1.418 456 N CA -0.464 52.571 53.050 -0.025 0.000 0.880 456 N CB -0.044 38.436 38.487 -0.012 0.000 1.415 456 N HN -0.107 nan 8.380 nan 0.000 0.491 457 L N -0.225 120.858 121.223 -0.233 0.000 2.450 457 L HA -0.076 4.264 4.340 0.000 0.000 0.224 457 L C 0.599 177.293 176.870 -0.293 0.000 1.149 457 L CA 1.083 55.693 54.840 -0.383 0.000 0.816 457 L CB -0.724 41.106 42.059 -0.382 0.000 0.932 457 L HN 0.518 nan 8.230 nan 0.000 0.449 458 D N 0.978 121.267 120.400 -0.185 0.000 2.087 458 D HA -0.208 4.432 4.640 0.000 0.000 0.192 458 D C 2.013 178.225 176.300 -0.147 0.000 0.993 458 D CA 1.459 55.380 54.000 -0.133 0.000 0.828 458 D CB -0.146 40.608 40.800 -0.077 0.000 0.968 458 D HN 0.460 nan 8.370 nan 0.000 0.448 459 E N 0.442 120.552 120.200 -0.152 0.000 2.187 459 E HA -0.162 4.188 4.350 0.000 0.000 0.199 459 E C 1.582 178.055 176.600 -0.211 0.000 1.004 459 E CA 0.648 56.962 56.400 -0.143 0.000 0.813 459 E CB -0.274 29.357 29.700 -0.116 0.000 0.736 459 E HN 0.358 nan 8.360 nan 0.000 0.468 460 L N 1.010 122.033 121.223 -0.334 0.000 2.653 460 L HA 0.069 4.409 4.340 0.000 0.000 0.232 460 L C 1.834 178.561 176.870 -0.238 0.000 1.169 460 L CA -0.134 54.481 54.840 -0.376 0.000 0.951 460 L CB -0.123 41.519 42.059 -0.694 0.000 1.181 460 L HN 0.035 nan 8.230 nan 0.000 0.460 461 Q N 1.254 120.948 119.800 -0.175 0.000 1.990 461 Q HA -0.176 4.164 4.340 0.000 0.000 0.200 461 Q C 2.425 178.376 176.000 -0.083 0.000 0.980 461 Q CA 2.217 57.949 55.803 -0.119 0.000 0.832 461 Q CB -0.425 28.259 28.738 -0.091 0.000 0.897 461 Q HN 0.618 nan 8.270 nan 0.000 0.427 462 E N 1.153 121.310 120.200 -0.071 0.000 2.393 462 E HA -0.226 4.124 4.350 0.000 0.000 0.201 462 E C 1.781 178.359 176.600 -0.035 0.000 1.025 462 E CA 1.598 57.971 56.400 -0.044 0.000 0.856 462 E CB -0.465 29.214 29.700 -0.035 0.000 0.771 462 E HN 0.150 nan 8.360 nan 0.000 0.526 463 K N 0.150 120.519 120.400 -0.052 0.000 2.032 463 K HA 0.118 4.439 4.320 0.000 0.000 0.209 463 K C 1.170 177.769 176.600 -0.001 0.000 1.048 463 K CA 0.982 57.252 56.287 -0.028 0.000 0.927 463 K CB -0.426 32.048 32.500 -0.043 0.000 0.712 463 K HN 0.465 nan 8.250 nan 0.000 0.441 464 A N 0.533 123.350 122.820 -0.005 0.000 2.362 464 A HA 0.368 4.688 4.320 0.000 0.000 0.276 464 A C -0.728 176.861 177.584 0.009 0.000 1.153 464 A CA -0.477 51.565 52.037 0.008 0.000 0.813 464 A CB 0.625 19.632 19.000 0.012 0.000 1.081 464 A HN 0.009 nan 8.150 nan 0.000 0.507 465 V N 5.046 124.970 119.914 0.018 0.000 2.328 465 V HA 0.149 4.269 4.120 0.000 0.000 0.278 465 V C -0.213 175.897 176.094 0.026 0.000 1.021 465 V CA -0.561 61.751 62.300 0.019 0.000 0.838 465 V CB 1.049 32.884 31.823 0.021 0.000 0.999 465 V HN 0.715 nan 8.190 nan 0.000 0.447 466 I N 5.114 125.699 120.570 0.025 0.000 2.372 466 I HA 0.092 4.262 4.170 0.000 0.000 0.298 466 I C 1.663 177.801 176.117 0.035 0.000 1.137 466 I CA 0.386 61.707 61.300 0.036 0.000 1.314 466 I CB 0.271 38.291 38.000 0.033 0.000 1.444 466 I HN 0.753 nan 8.210 nan 0.000 0.541 467 E N 6.405 126.633 120.200 0.046 0.000 2.152 467 E HA -0.103 4.247 4.350 0.000 0.000 0.192 467 E C 0.524 177.142 176.600 0.030 0.000 0.983 467 E CA 0.943 57.366 56.400 0.038 0.000 0.818 467 E CB 0.566 30.295 29.700 0.048 0.000 0.758 467 E HN 0.389 nan 8.360 nan 0.000 0.467 468 R N 0.190 120.730 120.500 0.067 0.000 2.739 468 R HA 0.287 4.627 4.340 0.000 0.000 0.271 468 R C -1.412 174.929 176.300 0.068 0.000 1.010 468 R CA -0.512 55.596 56.100 0.012 0.000 0.897 468 R CB 1.755 32.084 30.300 0.048 0.000 1.236 468 R HN 0.107 nan 8.270 nan 0.000 0.466 469 E N 2.536 122.680 120.200 -0.093 0.000 2.246 469 E HA 0.395 4.746 4.350 0.000 0.000 0.266 469 E C -1.449 175.135 176.600 -0.027 0.000 0.880 469 E CA -0.475 55.952 56.400 0.045 0.000 0.762 469 E CB 0.954 30.666 29.700 0.019 0.000 1.180 469 E HN 0.231 nan 8.360 nan 0.000 0.416 470 F N 4.130 124.062 119.950 -0.030 0.000 2.411 470 F HA 0.452 4.979 4.527 0.000 0.000 0.352 470 F C 0.360 176.136 175.800 -0.041 0.000 1.123 470 F CA -0.879 57.097 58.000 -0.039 0.000 1.044 470 F CB 1.072 40.036 39.000 -0.060 0.000 1.135 470 F HN 0.316 nan 8.300 nan 0.000 0.461 471 R N 2.517 123.078 120.500 0.101 0.000 2.664 471 R HA 0.635 4.975 4.340 0.000 0.000 0.286 471 R C -3.129 173.193 176.300 0.036 0.000 0.967 471 R CA -2.114 54.017 56.100 0.051 0.000 0.933 471 R CB 1.034 31.346 30.300 0.021 0.000 1.146 471 R HN 0.213 nan 8.270 nan 0.000 0.468 472 P HA 0.033 nan 4.420 nan 0.000 0.269 472 P C 0.301 177.602 177.300 0.001 0.000 1.217 472 P CA 0.091 63.182 63.100 -0.015 0.000 0.783 472 P CB 0.456 32.131 31.700 -0.042 0.000 0.898 473 G N -0.103 108.699 108.800 0.004 0.000 3.738 473 G HA2 0.336 4.296 3.960 0.000 0.000 0.241 473 G HA3 0.336 4.296 3.960 0.000 0.000 0.241 473 G C -0.121 174.796 174.900 0.028 0.000 1.068 473 G CA -0.062 45.051 45.100 0.021 0.000 0.899 473 G HN 0.512 nan 8.290 nan 0.000 0.519 474 I N -1.918 118.662 120.570 0.016 0.000 2.530 474 I HA 0.766 4.936 4.170 0.000 0.000 0.297 474 I C -0.608 175.518 176.117 0.015 0.000 1.011 474 I CA -1.266 60.052 61.300 0.029 0.000 1.107 474 I CB 2.221 40.248 38.000 0.045 0.000 1.285 474 I HN -0.186 nan 8.210 nan 0.000 0.436 475 E N 2.848 123.065 120.200 0.030 0.000 2.319 475 E HA 0.247 4.597 4.350 0.000 0.000 0.268 475 E C 0.848 177.466 176.600 0.030 0.000 1.050 475 E CA 0.322 56.736 56.400 0.023 0.000 0.878 475 E CB 1.619 31.333 29.700 0.024 0.000 1.066 475 E HN 0.895 nan 8.360 nan 0.000 0.406 476 T N 2.072 116.637 114.554 0.018 0.000 2.522 476 T HA -0.360 3.991 4.350 0.000 0.000 0.253 476 T C 1.945 176.677 174.700 0.054 0.000 1.218 476 T CA 2.878 64.992 62.100 0.024 0.000 1.155 476 T CB -1.225 67.652 68.868 0.016 0.000 0.855 476 T HN 0.821 nan 8.240 nan 0.000 0.435 477 T N 1.564 116.147 114.554 0.049 0.000 2.594 477 T HA -0.300 4.050 4.350 0.000 0.000 0.266 477 T C 1.702 176.472 174.700 0.117 0.000 1.070 477 T CA 2.009 64.143 62.100 0.057 0.000 1.166 477 T CB -0.744 68.138 68.868 0.022 0.000 0.862 477 T HN 0.615 nan 8.240 nan 0.000 0.436 478 E N 1.061 121.336 120.200 0.124 0.000 2.013 478 E HA -0.253 4.097 4.350 0.000 0.000 0.202 478 E C 2.553 179.290 176.600 0.229 0.000 1.018 478 E CA 1.221 57.739 56.400 0.198 0.000 0.834 478 E CB -0.166 29.623 29.700 0.148 0.000 0.770 478 E HN 0.312 nan 8.360 nan 0.000 0.459 479 R N 0.218 120.800 120.500 0.137 0.000 2.191 479 R HA -0.266 4.074 4.340 0.000 0.000 0.248 479 R C 2.044 178.464 176.300 0.200 0.000 1.127 479 R CA 2.369 58.529 56.100 0.101 0.000 0.943 479 R CB -0.624 29.683 30.300 0.010 0.000 0.891 479 R HN 0.370 nan 8.270 nan 0.000 0.439 480 N N -0.561 118.257 118.700 0.197 0.000 2.120 480 N HA -0.219 4.521 4.740 0.000 0.000 0.188 480 N C 1.780 177.513 175.510 0.371 0.000 1.024 480 N CA 1.245 54.454 53.050 0.264 0.000 0.852 480 N CB -0.622 37.977 38.487 0.186 0.000 1.003 480 N HN 0.277 nan 8.380 nan 0.000 0.424 481 Y N 3.156 123.562 120.300 0.176 0.000 2.014 481 Y HA -0.222 4.328 4.550 0.000 0.000 0.272 481 Y C 2.448 178.498 175.900 0.249 0.000 1.164 481 Y CA 1.604 59.808 58.100 0.174 0.000 1.114 481 Y CB -0.572 37.977 38.460 0.148 0.000 0.961 481 Y HN -0.010 nan 8.280 nan 0.000 0.489 482 R N -1.348 119.359 120.500 0.345 0.000 2.112 482 R HA -0.290 4.050 4.340 0.000 0.000 0.242 482 R C 2.172 178.790 176.300 0.531 0.000 1.137 482 R CA 2.006 58.335 56.100 0.382 0.000 0.944 482 R CB -1.625 28.968 30.300 0.488 0.000 0.857 482 R HN 0.452 nan 8.270 nan 0.000 0.435 483 Y N 1.649 122.198 120.300 0.416 0.000 2.151 483 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 483 Y C 2.436 178.495 175.900 0.265 0.000 1.166 483 Y CA 1.090 59.449 58.100 0.432 0.000 1.163 483 Y CB -0.692 37.956 38.460 0.313 0.000 0.974 483 Y HN 0.145 nan 8.280 nan 0.000 0.511 484 A N -0.285 122.626 122.820 0.152 0.000 1.908 484 A HA -0.157 4.163 4.320 0.000 0.000 0.218 484 A C 2.604 180.033 177.584 -0.257 0.000 1.181 484 A CA 1.928 53.932 52.037 -0.055 0.000 0.627 484 A CB -1.626 17.423 19.000 0.082 0.000 0.818 484 A HN 0.554 nan 8.150 nan 0.000 0.445 485 G N -1.236 107.417 108.800 -0.245 0.000 2.418 485 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 485 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 485 G C 1.496 175.656 174.900 -1.234 0.000 1.158 485 G CA 0.926 45.657 45.100 -0.615 0.000 0.771 485 G HN 0.763 nan 8.290 nan 0.000 0.545 486 W N 1.545 122.142 121.300 -1.172 0.000 2.302 486 W HA -0.209 4.451 4.660 0.000 0.000 0.320 486 W C 2.209 178.209 176.519 -0.866 0.000 1.241 486 W CA 1.777 58.420 57.345 -1.169 0.000 1.264 486 W CB -0.173 28.678 29.460 -1.016 0.000 1.154 486 W HN 0.160 nan 8.180 nan 0.000 0.483 487 K N 0.873 120.711 120.400 -0.937 0.000 2.009 487 K HA -0.242 4.079 4.320 0.000 0.000 0.210 487 K C 2.211 178.351 176.600 -0.767 0.000 1.049 487 K CA 2.445 58.198 56.287 -0.889 0.000 0.929 487 K CB -0.847 31.308 32.500 -0.576 0.000 0.714 487 K HN 0.112 nan 8.250 nan 0.000 0.440 488 K N -0.161 119.844 120.400 -0.659 0.000 2.059 488 K HA -0.232 4.088 4.320 0.000 0.000 0.212 488 K C 1.898 178.048 176.600 -0.749 0.000 1.050 488 K CA 1.737 57.679 56.287 -0.576 0.000 0.927 488 K CB -0.322 31.877 32.500 -0.501 0.000 0.714 488 K HN 0.183 nan 8.250 nan 0.000 0.447 489 A N 0.629 122.839 122.820 -1.017 0.000 1.851 489 A HA -0.155 4.165 4.320 0.000 0.000 0.216 489 A C 2.256 179.162 177.584 -1.129 0.000 1.195 489 A CA 2.075 53.330 52.037 -1.303 0.000 0.622 489 A CB -1.022 17.282 19.000 -1.161 0.000 0.831 489 A HN 0.181 nan 8.150 nan 0.000 0.444 490 V N 1.000 120.253 119.914 -1.102 0.000 2.252 490 V HA -0.392 3.728 4.120 0.000 0.000 0.255 490 V C 2.753 178.470 176.094 -0.628 0.000 1.071 490 V CA 2.961 64.675 62.300 -0.976 0.000 1.050 490 V CB -1.539 29.543 31.823 -1.235 0.000 0.654 490 V HN 0.699 nan 8.190 nan 0.000 0.448 491 K N 0.089 120.176 120.400 -0.522 0.000 2.057 491 K HA -0.110 4.210 4.320 0.000 0.000 0.207 491 K C 1.974 178.446 176.600 -0.213 0.000 1.049 491 K CA 1.348 57.452 56.287 -0.306 0.000 0.931 491 K CB -0.900 31.456 32.500 -0.239 0.000 0.714 491 K HN 0.676 nan 8.250 nan 0.000 0.440 492 R N 0.666 120.995 120.500 -0.285 0.000 2.293 492 R HA 0.094 4.434 4.340 0.000 0.000 0.219 492 R C 2.294 178.678 176.300 0.140 0.000 1.091 492 R CA 1.055 57.118 56.100 -0.062 0.000 1.004 492 R CB -0.495 29.774 30.300 -0.052 0.000 0.865 492 R HN 0.472 nan 8.270 nan 0.000 0.469 493 A N 1.168 124.006 122.820 0.029 0.000 2.115 493 A HA 0.150 4.470 4.320 0.000 0.000 0.211 493 A C 1.146 178.767 177.584 0.063 0.000 1.169 493 A CA -0.258 51.815 52.037 0.060 0.000 0.787 493 A CB 0.104 19.077 19.000 -0.045 0.000 0.858 493 A HN 0.113 nan 8.150 nan 0.000 0.474 494 M N -2.354 117.248 119.600 0.002 0.000 2.226 494 M HA 0.491 4.971 4.480 0.000 0.000 0.324 494 M C 1.033 177.423 176.300 0.151 0.000 1.112 494 M CA 0.461 55.796 55.300 0.059 0.000 1.176 494 M CB 0.013 32.620 32.600 0.012 0.000 1.430 494 M HN 0.823 nan 8.290 nan 0.000 0.462 495 A N 0.029 122.974 122.820 0.208 0.000 3.413 495 A HA -0.162 4.158 4.320 0.000 0.000 0.268 495 A C 1.163 178.848 177.584 0.167 0.000 1.128 495 A CA 1.459 53.609 52.037 0.189 0.000 1.062 495 A CB -2.609 16.441 19.000 0.084 0.000 1.121 495 A HN 1.152 nan 8.150 nan 0.000 0.895 496 W N 0.809 122.150 121.300 0.070 0.000 2.302 496 W HA -0.125 4.535 4.660 0.000 0.000 0.320 496 W C 0.748 177.313 176.519 0.078 0.000 1.241 496 W CA 2.161 59.531 57.345 0.041 0.000 1.264 496 W CB -0.360 29.101 29.460 0.002 0.000 1.154 496 W HN 0.642 nan 8.180 nan 0.000 0.483 497 E N 2.146 122.439 120.200 0.155 0.000 2.392 497 E HA -0.042 4.308 4.350 0.000 0.000 0.264 497 E C -0.729 175.906 176.600 0.058 0.000 1.024 497 E CA 0.150 56.603 56.400 0.090 0.000 0.903 497 E CB 0.682 30.584 29.700 0.336 0.000 0.963 497 E HN -0.139 nan 8.360 nan 0.000 0.432 498 E N 2.403 122.583 120.200 -0.035 0.000 2.392 498 E HA 0.069 4.419 4.350 0.000 0.000 0.264 498 E C -0.453 176.258 176.600 0.185 0.000 1.024 498 E CA 0.288 56.691 56.400 0.005 0.000 0.903 498 E CB 0.328 29.997 29.700 -0.052 0.000 0.963 498 E HN 0.508 nan 8.360 nan 0.000 0.432 499 H N 0.000 119.032 119.070 -0.064 0.000 2.539 499 H HA 0.000 4.556 4.556 0.000 0.000 0.296 499 H CA 0.000 56.063 56.048 0.025 0.000 1.023 499 H CB 0.000 29.707 29.762 -0.091 0.000 1.292 499 H HN 0.000 nan 8.280 nan 0.000 0.496