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 3ezw_1_F 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 EVYGQTNXXX XXXTRIPISG 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 0.000 176.577 176.600 -0.038 0.000 1.382 2 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 2 E CB 0.000 29.670 29.700 -0.051 0.000 0.812 3 K N 4.256 124.642 120.400 -0.023 0.000 2.266 3 K HA 0.215 4.538 4.320 0.004 0.000 0.274 3 K C 0.544 177.156 176.600 0.020 0.000 1.090 3 K CA -0.255 56.025 56.287 -0.012 0.000 0.925 3 K CB 0.970 33.470 32.500 -0.001 0.000 1.225 3 K HN 0.425 nan 8.250 nan 0.000 0.458 4 K N 0.574 120.906 120.400 -0.114 0.000 2.402 4 K HA 0.111 4.433 4.320 0.004 0.000 0.204 4 K C -0.488 175.975 176.600 -0.228 0.000 1.056 4 K CA -0.107 56.081 56.287 -0.166 0.000 1.069 4 K CB 0.353 32.606 32.500 -0.412 0.000 0.888 4 K HN 0.215 nan 8.250 nan 0.000 0.546 5 Y N 0.597 120.892 120.300 -0.010 0.000 2.570 5 Y HA 0.507 5.059 4.550 0.004 0.000 0.345 5 Y C -0.152 175.487 175.900 -0.435 0.000 1.014 5 Y CA -1.607 56.413 58.100 -0.132 0.000 1.063 5 Y CB 1.390 39.825 38.460 -0.041 0.000 1.272 5 Y HN -0.172 nan 8.280 nan 0.000 0.477 6 I N 2.330 122.791 120.570 -0.182 0.000 2.509 6 I HA 0.424 4.596 4.170 0.004 0.000 0.293 6 I C -0.858 175.245 176.117 -0.024 0.000 1.020 6 I CA -0.903 60.264 61.300 -0.221 0.000 1.088 6 I CB 1.807 39.671 38.000 -0.226 0.000 1.267 6 I HN 0.304 nan 8.210 nan 0.000 0.430 7 V N 4.755 124.653 119.914 -0.027 0.000 2.483 7 V HA 0.712 4.834 4.120 0.004 0.000 0.295 7 V C 0.244 176.347 176.094 0.014 0.000 1.035 7 V CA -0.624 61.672 62.300 -0.006 0.000 0.896 7 V CB 1.787 33.598 31.823 -0.021 0.000 0.986 7 V HN 0.870 nan 8.190 nan 0.000 0.447 8 A N 5.793 128.624 122.820 0.019 0.000 2.331 8 A HA 0.841 5.163 4.320 0.004 0.000 0.320 8 A C -0.858 176.735 177.584 0.014 0.000 1.138 8 A CA -0.554 51.497 52.037 0.024 0.000 0.790 8 A CB 0.736 19.750 19.000 0.024 0.000 1.206 8 A HN 0.796 nan 8.150 nan 0.000 0.470 9 L N 2.405 123.639 121.223 0.019 0.000 2.265 9 L HA 0.378 4.720 4.340 0.004 0.000 0.289 9 L C -0.670 176.217 176.870 0.028 0.000 1.033 9 L CA -0.578 54.272 54.840 0.018 0.000 0.814 9 L CB 1.388 43.459 42.059 0.021 0.000 1.203 9 L HN 0.708 nan 8.230 nan 0.000 0.423 10 D N 3.406 123.825 120.400 0.032 0.000 2.461 10 D HA 0.063 4.706 4.640 0.004 0.000 0.240 10 D C -0.429 175.912 176.300 0.068 0.000 1.094 10 D CA -0.337 53.688 54.000 0.043 0.000 0.868 10 D CB 1.066 41.887 40.800 0.035 0.000 1.062 10 D HN 0.244 nan 8.370 nan 0.000 0.530 11 Q N 2.987 122.836 119.800 0.081 0.000 2.441 11 Q HA 0.431 4.774 4.340 0.004 0.000 0.234 11 Q C -0.034 176.068 176.000 0.169 0.000 1.078 11 Q CA -0.415 55.459 55.803 0.119 0.000 0.907 11 Q CB 0.944 29.745 28.738 0.104 0.000 1.269 11 Q HN 0.650 nan 8.270 nan 0.000 0.502 12 G N 1.768 110.698 108.800 0.216 0.000 2.535 12 G HA2 0.258 4.220 3.960 0.004 0.000 0.303 12 G HA3 0.258 4.220 3.960 0.004 0.000 0.303 12 G C 0.691 175.811 174.900 0.367 0.000 1.237 12 G CA -0.216 45.025 45.100 0.235 0.000 0.986 12 G HN 0.540 nan 8.290 nan 0.000 0.494 13 T N -0.446 114.326 114.554 0.364 0.000 2.857 13 T HA -0.093 4.259 4.350 0.004 0.000 0.266 13 T C 2.448 177.254 174.700 0.177 0.000 1.048 13 T CA 2.107 64.494 62.100 0.478 0.000 1.139 13 T CB -0.215 68.996 68.868 0.571 0.000 0.874 13 T HN 0.698 nan 8.240 nan 0.000 0.455 14 T N -1.173 113.361 114.554 -0.033 0.000 2.971 14 T HA 0.340 4.692 4.350 0.004 0.000 0.252 14 T C 0.696 175.076 174.700 -0.534 0.000 1.022 14 T CA 0.132 61.994 62.100 -0.396 0.000 0.980 14 T CB 0.213 68.996 68.868 -0.142 0.000 1.044 14 T HN 0.408 nan 8.240 nan 0.000 0.501 15 S N 0.023 115.658 115.700 -0.109 0.000 2.625 15 S HA 0.709 5.181 4.470 0.004 0.000 0.271 15 S C -1.246 173.533 174.600 0.299 0.000 1.161 15 S CA -0.817 57.435 58.200 0.088 0.000 0.820 15 S CB 1.794 65.009 63.200 0.026 0.000 1.137 15 S HN 0.132 nan 8.310 nan 0.000 0.470 16 S N 0.567 116.432 115.700 0.276 0.000 2.475 16 S HA 0.698 5.171 4.470 0.004 0.000 0.298 16 S C -0.512 174.136 174.600 0.080 0.000 1.119 16 S CA -0.870 57.424 58.200 0.158 0.000 1.085 16 S CB 0.750 63.999 63.200 0.081 0.000 1.028 16 S HN 0.637 nan 8.310 nan 0.000 0.489 17 R N 1.007 121.540 120.500 0.055 0.000 2.744 17 R HA 0.779 5.121 4.340 0.004 0.000 0.279 17 R C -1.133 175.173 176.300 0.011 0.000 0.977 17 R CA -0.739 55.379 56.100 0.030 0.000 0.906 17 R CB 1.978 32.300 30.300 0.037 0.000 1.197 17 R HN 0.648 nan 8.270 nan 0.000 0.463 18 A N 1.946 124.763 122.820 -0.005 0.000 2.355 18 A HA 0.738 5.061 4.320 0.004 0.000 0.317 18 A C -1.007 176.568 177.584 -0.014 0.000 1.094 18 A CA -0.677 51.350 52.037 -0.015 0.000 0.764 18 A CB 1.550 20.529 19.000 -0.035 0.000 1.230 18 A HN 0.372 nan 8.150 nan 0.000 0.448 19 V N 2.356 122.264 119.914 -0.010 0.000 2.686 19 V HA 0.480 4.602 4.120 0.004 0.000 0.306 19 V C -0.523 175.566 176.094 -0.009 0.000 1.065 19 V CA -0.609 61.687 62.300 -0.007 0.000 0.894 19 V CB 1.739 33.566 31.823 0.007 0.000 1.004 19 V HN 0.697 nan 8.190 nan 0.000 0.424 20 V N 5.575 125.474 119.914 -0.025 0.000 2.435 20 V HA 0.642 4.764 4.120 0.004 0.000 0.290 20 V C -0.139 175.974 176.094 0.032 0.000 1.030 20 V CA -0.319 61.956 62.300 -0.042 0.000 0.881 20 V CB 1.613 33.332 31.823 -0.175 0.000 0.983 20 V HN 0.887 nan 8.190 nan 0.000 0.445 21 M N 3.829 123.507 119.600 0.129 0.000 2.572 21 M HA 0.500 4.983 4.480 0.004 0.000 0.299 21 M C -0.855 175.692 176.300 0.412 0.000 1.205 21 M CA -0.578 54.875 55.300 0.255 0.000 0.876 21 M CB 2.366 35.144 32.600 0.296 0.000 1.728 21 M HN 0.860 nan 8.290 nan 0.000 0.458 22 D N -1.132 119.543 120.400 0.458 0.000 2.564 22 D HA 0.141 4.783 4.640 0.004 0.000 0.273 22 D C 0.631 177.278 176.300 0.579 0.000 1.192 22 D CA -0.165 54.136 54.000 0.501 0.000 1.080 22 D CB 0.151 41.179 40.800 0.380 0.000 1.160 22 D HN 0.675 nan 8.370 nan 0.000 0.607 23 H N -1.003 118.256 119.070 0.315 0.000 2.524 23 H HA -0.031 4.527 4.556 0.004 0.000 0.282 23 H C -0.055 175.514 175.328 0.402 0.000 1.016 23 H CA 0.877 56.998 56.048 0.121 0.000 1.270 23 H CB 0.384 29.933 29.762 -0.356 0.000 1.394 23 H HN 0.331 nan 8.280 nan 0.000 0.568 24 D N -0.038 120.560 120.400 0.330 0.000 2.339 24 D HA 0.158 4.801 4.640 0.004 0.000 0.217 24 D C 1.194 177.643 176.300 0.249 0.000 1.050 24 D CA 0.772 54.915 54.000 0.238 0.000 0.856 24 D CB 0.376 41.282 40.800 0.177 0.000 0.922 24 D HN 0.426 nan 8.370 nan 0.000 0.518 25 A N 0.500 123.557 122.820 0.394 0.000 2.952 25 A HA -0.225 4.098 4.320 0.004 0.000 0.252 25 A C 0.286 178.005 177.584 0.226 0.000 1.323 25 A CA 0.151 52.397 52.037 0.348 0.000 0.957 25 A CB -2.228 16.920 19.000 0.247 0.000 1.130 25 A HN 0.257 nan 8.150 nan 0.000 0.799 26 N N 0.659 119.489 118.700 0.216 0.000 2.454 26 N HA 0.285 5.028 4.740 0.004 0.000 0.254 26 N C 0.309 175.910 175.510 0.152 0.000 1.228 26 N CA 0.226 53.371 53.050 0.159 0.000 0.900 26 N CB 0.294 38.873 38.487 0.154 0.000 1.089 26 N HN 0.435 nan 8.380 nan 0.000 0.449 27 I N 3.781 124.413 120.570 0.104 0.000 2.379 27 I HA 0.016 4.188 4.170 0.004 0.000 0.290 27 I C 1.507 177.662 176.117 0.064 0.000 1.063 27 I CA -0.200 61.147 61.300 0.078 0.000 1.351 27 I CB 0.047 38.078 38.000 0.051 0.000 1.410 27 I HN 0.371 nan 8.210 nan 0.000 0.505 28 I N 3.250 123.850 120.570 0.051 0.000 2.494 28 I HA 0.040 4.212 4.170 0.004 0.000 0.250 28 I C 1.013 177.115 176.117 -0.024 0.000 1.112 28 I CA 0.883 62.193 61.300 0.017 0.000 1.438 28 I CB -0.257 37.724 38.000 -0.032 0.000 1.111 28 I HN 0.597 nan 8.210 nan 0.000 0.431 29 S N -0.237 115.440 115.700 -0.037 0.000 2.548 29 S HA 0.614 5.086 4.470 0.004 0.000 0.278 29 S C -1.308 173.272 174.600 -0.034 0.000 1.150 29 S CA -0.434 57.739 58.200 -0.046 0.000 0.907 29 S CB 1.523 64.672 63.200 -0.085 0.000 1.108 29 S HN -0.154 nan 8.310 nan 0.000 0.459 30 V N 3.021 122.921 119.914 -0.023 0.000 2.760 30 V HA 0.776 4.899 4.120 0.004 0.000 0.309 30 V C -0.393 175.692 176.094 -0.015 0.000 1.077 30 V CA -0.605 61.687 62.300 -0.014 0.000 0.910 30 V CB 2.131 33.954 31.823 -0.000 0.000 1.008 30 V HN 0.827 nan 8.190 nan 0.000 0.424 31 S N 2.917 118.608 115.700 -0.015 0.000 2.536 31 S HA 0.687 5.160 4.470 0.004 0.000 0.287 31 S C -1.079 173.519 174.600 -0.003 0.000 1.101 31 S CA -0.611 57.580 58.200 -0.014 0.000 0.950 31 S CB 2.014 65.198 63.200 -0.027 0.000 1.056 31 S HN 0.797 nan 8.310 nan 0.000 0.481 32 Q N 1.782 121.584 119.800 0.003 0.000 2.305 32 Q HA 0.682 5.024 4.340 0.004 0.000 0.271 32 Q C -1.473 174.537 176.000 0.017 0.000 1.046 32 Q CA -0.812 55.001 55.803 0.017 0.000 0.798 32 Q CB 1.406 30.156 28.738 0.021 0.000 1.286 32 Q HN 0.457 nan 8.270 nan 0.000 0.435 33 R N 2.587 123.108 120.500 0.035 0.000 2.500 33 R HA 0.266 4.609 4.340 0.004 0.000 0.299 33 R C -1.206 175.144 176.300 0.082 0.000 1.038 33 R CA -0.344 55.781 56.100 0.041 0.000 0.903 33 R CB 1.049 31.367 30.300 0.030 0.000 1.177 33 R HN 0.576 nan 8.270 nan 0.000 0.455 34 E N 4.132 124.350 120.200 0.029 0.000 2.392 34 E HA 0.235 4.587 4.350 0.004 0.000 0.259 34 E C -0.193 176.418 176.600 0.018 0.000 1.108 34 E CA 0.109 56.481 56.400 -0.046 0.000 0.916 34 E CB 0.490 30.141 29.700 -0.082 0.000 0.989 34 E HN 0.467 nan 8.360 nan 0.000 0.432 35 F N -2.405 117.501 119.950 -0.073 0.000 2.662 35 F HA 0.433 4.962 4.527 0.003 0.000 0.312 35 F C -0.090 175.639 175.800 -0.120 0.000 1.113 35 F CA -1.439 56.503 58.000 -0.096 0.000 0.951 35 F CB 0.891 39.820 39.000 -0.118 0.000 1.344 35 F HN 0.263 nan 8.300 nan 0.000 0.462 36 E N 1.247 121.479 120.200 0.054 0.000 2.360 36 E HA 0.126 4.478 4.350 0.004 0.000 0.269 36 E C -1.017 175.534 176.600 -0.081 0.000 1.022 36 E CA -0.474 55.897 56.400 -0.049 0.000 0.887 36 E CB 0.701 30.399 29.700 -0.003 0.000 0.990 36 E HN 0.505 nan 8.360 nan 0.000 0.426 37 Q N 4.131 123.815 119.800 -0.194 0.000 2.368 37 Q HA 0.346 4.688 4.340 0.004 0.000 0.256 37 Q C -0.399 175.222 176.000 -0.631 0.000 0.980 37 Q CA -0.308 55.318 55.803 -0.296 0.000 0.887 37 Q CB 0.980 29.535 28.738 -0.306 0.000 1.221 37 Q HN 0.503 nan 8.270 nan 0.000 0.458 38 I N 2.825 123.121 120.570 -0.458 0.000 2.336 38 I HA 0.238 4.410 4.170 0.004 0.000 0.292 38 I C -0.756 175.114 176.117 -0.411 0.000 0.991 38 I CA -0.873 60.203 61.300 -0.373 0.000 1.227 38 I CB 0.646 38.570 38.000 -0.127 0.000 1.366 38 I HN 0.367 nan 8.210 nan 0.000 0.466 39 Y N 6.758 127.072 120.300 0.025 0.000 2.686 39 Y HA 0.352 4.904 4.550 0.003 0.000 0.331 39 Y C -1.902 174.004 175.900 0.009 0.000 0.996 39 Y CA -2.289 55.824 58.100 0.021 0.000 1.293 39 Y CB 0.403 38.861 38.460 -0.003 0.000 1.092 39 Y HN 0.453 nan 8.280 nan 0.000 0.524 40 P HA -0.052 nan 4.420 nan 0.000 0.219 40 P C 0.021 177.255 177.300 -0.110 0.000 1.154 40 P CA 1.118 64.243 63.100 0.041 0.000 0.826 40 P CB 0.532 32.292 31.700 0.100 0.000 0.795 41 K N -1.991 118.260 120.400 -0.247 0.000 2.409 41 K HA 0.488 4.811 4.320 0.004 0.000 0.252 41 K C -3.230 173.253 176.600 -0.195 0.000 1.036 41 K CA -2.529 53.558 56.287 -0.333 0.000 0.871 41 K CB -0.208 31.919 32.500 -0.621 0.000 1.374 41 K HN -0.334 nan 8.250 nan 0.000 0.459 42 P HA 0.039 nan 4.420 nan 0.000 0.261 42 P C 0.595 177.885 177.300 -0.016 0.000 1.183 42 P CA 1.608 64.655 63.100 -0.089 0.000 0.761 42 P CB 0.093 31.744 31.700 -0.081 0.000 0.785 43 G N 1.092 109.897 108.800 0.009 0.000 2.225 43 G HA2 -0.214 3.748 3.960 0.004 0.000 0.254 43 G HA3 -0.214 3.748 3.960 0.004 0.000 0.254 43 G C -0.384 174.631 174.900 0.191 0.000 0.988 43 G CA -0.550 44.587 45.100 0.061 0.000 0.625 43 G HN 0.339 nan 8.290 nan 0.000 0.527 44 W N 0.176 121.425 121.300 -0.086 0.000 2.313 44 W HA 0.660 5.325 4.660 0.008 0.000 0.328 44 W C 0.151 176.671 176.519 0.002 0.000 1.197 44 W CA -0.966 56.325 57.345 -0.089 0.000 1.235 44 W CB 1.371 30.775 29.460 -0.092 0.000 1.158 44 W HN 0.270 nan 8.180 nan 0.000 0.578 45 V N 2.625 122.607 119.914 0.113 0.000 2.612 45 V HA 0.391 4.514 4.120 0.004 0.000 0.301 45 V C -0.519 175.499 176.094 -0.127 0.000 1.059 45 V CA -1.262 61.067 62.300 0.047 0.000 0.886 45 V CB 1.520 33.315 31.823 -0.047 0.000 1.007 45 V HN 0.496 nan 8.190 nan 0.000 0.426 46 E N 2.230 122.355 120.200 -0.126 0.000 2.369 46 E HA 0.654 5.007 4.350 0.004 0.000 0.270 46 E C -1.420 175.167 176.600 -0.022 0.000 0.909 46 E CA -0.954 55.364 56.400 -0.136 0.000 0.775 46 E CB 2.878 32.534 29.700 -0.074 0.000 1.270 46 E HN 0.812 nan 8.360 nan 0.000 0.445 47 H N -0.078 118.976 119.070 -0.026 0.000 2.622 47 H HA 0.192 4.750 4.556 0.004 0.000 0.363 47 H C -1.099 174.200 175.328 -0.050 0.000 1.151 47 H CA -1.131 54.933 56.048 0.027 0.000 1.184 47 H CB 1.839 31.665 29.762 0.107 0.000 1.643 47 H HN 0.363 nan 8.280 nan 0.000 0.531 48 D N 2.941 123.394 120.400 0.089 0.000 2.325 48 D HA 0.064 4.706 4.640 0.004 0.000 0.251 48 D C -1.813 174.467 176.300 -0.032 0.000 1.196 48 D CA -2.352 51.648 54.000 -0.001 0.000 0.866 48 D CB 1.462 42.271 40.800 0.015 0.000 1.101 48 D HN 0.267 nan 8.370 nan 0.000 0.476 49 P HA -0.106 nan 4.420 nan 0.000 0.219 49 P C 1.416 178.851 177.300 0.225 0.000 1.146 49 P CA 0.976 63.971 63.100 -0.176 0.000 0.808 49 P CB 0.175 31.446 31.700 -0.715 0.000 0.779 50 M N -1.398 118.320 119.600 0.196 0.000 2.447 50 M HA -0.018 4.464 4.480 0.004 0.000 0.264 50 M C 1.959 178.381 176.300 0.204 0.000 1.095 50 M CA 1.209 56.694 55.300 0.309 0.000 1.125 50 M CB -1.242 31.486 32.600 0.213 0.000 1.389 50 M HN 0.077 nan 8.290 nan 0.000 0.459 51 E N 0.696 120.942 120.200 0.077 0.000 2.112 51 E HA -0.050 4.302 4.350 0.004 0.000 0.190 51 E C 2.028 178.532 176.600 -0.161 0.000 0.979 51 E CA 0.507 56.899 56.400 -0.015 0.000 0.814 51 E CB 0.194 29.896 29.700 0.004 0.000 0.762 51 E HN 0.402 nan 8.360 nan 0.000 0.460 52 I N 0.880 121.292 120.570 -0.263 0.000 2.163 52 I HA -0.290 3.882 4.170 0.004 0.000 0.243 52 I C 2.427 178.538 176.117 -0.010 0.000 1.085 52 I CA 1.302 62.383 61.300 -0.365 0.000 1.347 52 I CB -0.464 37.404 38.000 -0.220 0.000 1.044 52 I HN 0.442 nan 8.210 nan 0.000 0.408 53 W N 2.021 123.328 121.300 0.012 0.000 2.381 53 W HA -0.215 4.447 4.660 0.003 0.000 0.301 53 W C 2.517 178.990 176.519 -0.076 0.000 1.205 53 W CA 1.307 58.623 57.345 -0.049 0.000 1.285 53 W CB -0.036 29.381 29.460 -0.071 0.000 1.133 53 W HN 0.136 nan 8.180 nan 0.000 0.521 54 A N 1.055 123.747 122.820 -0.215 0.000 1.902 54 A HA -0.270 4.052 4.320 0.004 0.000 0.217 54 A C 1.952 179.347 177.584 -0.315 0.000 1.181 54 A CA 3.117 54.951 52.037 -0.337 0.000 0.623 54 A CB -1.472 17.457 19.000 -0.118 0.000 0.818 54 A HN 0.446 nan 8.150 nan 0.000 0.443 55 T N -3.299 111.135 114.554 -0.201 0.000 2.942 55 T HA -0.083 4.269 4.350 0.004 0.000 0.265 55 T C 1.875 176.481 174.700 -0.156 0.000 1.062 55 T CA 1.458 63.481 62.100 -0.129 0.000 1.139 55 T CB -0.177 68.680 68.868 -0.019 0.000 0.883 55 T HN 0.354 nan 8.240 nan 0.000 0.468 56 Q N 1.175 120.852 119.800 -0.205 0.000 2.172 56 Q HA 0.130 4.472 4.340 0.004 0.000 0.200 56 Q C 2.464 178.300 176.000 -0.273 0.000 0.964 56 Q CA 1.397 57.100 55.803 -0.168 0.000 0.855 56 Q CB -0.697 27.989 28.738 -0.086 0.000 0.918 56 Q HN 0.525 nan 8.270 nan 0.000 0.444 57 S N -0.917 114.478 115.700 -0.509 0.000 2.377 57 S HA -0.086 4.386 4.470 0.004 0.000 0.223 57 S C 1.870 176.253 174.600 -0.362 0.000 1.030 57 S CA 1.108 58.924 58.200 -0.640 0.000 0.970 57 S CB -0.411 62.012 63.200 -1.296 0.000 0.830 57 S HN 0.679 nan 8.310 nan 0.000 0.473 58 S N 1.039 116.555 115.700 -0.306 0.000 2.399 58 S HA -0.121 4.352 4.470 0.004 0.000 0.231 58 S C 1.998 176.518 174.600 -0.133 0.000 1.022 58 S CA 1.791 59.878 58.200 -0.189 0.000 0.983 58 S CB -1.245 61.864 63.200 -0.152 0.000 0.803 58 S HN 0.727 nan 8.310 nan 0.000 0.480 59 T N 0.044 114.524 114.554 -0.123 0.000 2.942 59 T HA 0.117 4.470 4.350 0.004 0.000 0.265 59 T C 1.703 176.355 174.700 -0.081 0.000 1.062 59 T CA 0.835 62.886 62.100 -0.080 0.000 1.139 59 T CB -0.600 68.237 68.868 -0.052 0.000 0.883 59 T HN 0.295 nan 8.240 nan 0.000 0.468 60 L N 1.608 122.770 121.223 -0.103 0.000 2.027 60 L HA 0.110 4.452 4.340 0.004 0.000 0.206 60 L C 2.557 179.376 176.870 -0.085 0.000 1.074 60 L CA 1.379 56.166 54.840 -0.088 0.000 0.745 60 L CB -0.946 41.054 42.059 -0.098 0.000 0.898 60 L HN 0.145 nan 8.230 nan 0.000 0.433 61 V N 0.053 119.907 119.914 -0.100 0.000 2.287 61 V HA -0.324 3.798 4.120 0.004 0.000 0.248 61 V C 2.649 178.701 176.094 -0.070 0.000 1.053 61 V CA 2.121 64.371 62.300 -0.084 0.000 1.027 61 V CB -0.675 31.092 31.823 -0.094 0.000 0.646 61 V HN 0.622 nan 8.190 nan 0.000 0.447 62 E N -0.553 119.605 120.200 -0.071 0.000 2.160 62 E HA -0.211 4.142 4.350 0.004 0.000 0.195 62 E C 2.190 178.756 176.600 -0.055 0.000 0.991 62 E CA 1.458 57.824 56.400 -0.057 0.000 0.810 62 E CB -0.019 29.650 29.700 -0.053 0.000 0.742 62 E HN 0.404 nan 8.360 nan 0.000 0.466 63 V N 0.338 120.215 119.914 -0.062 0.000 2.788 63 V HA -0.098 4.024 4.120 0.004 0.000 0.251 63 V C 1.902 177.947 176.094 -0.082 0.000 1.068 63 V CA 0.932 63.194 62.300 -0.065 0.000 1.090 63 V CB -0.023 31.763 31.823 -0.062 0.000 0.710 63 V HN 0.294 nan 8.190 nan 0.000 0.467 64 L N -0.328 120.847 121.223 -0.080 0.000 2.162 64 L HA 0.117 4.460 4.340 0.004 0.000 0.205 64 L C 2.685 179.515 176.870 -0.067 0.000 1.086 64 L CA 1.195 55.982 54.840 -0.087 0.000 0.778 64 L CB -0.706 41.311 42.059 -0.071 0.000 0.928 64 L HN 0.362 nan 8.230 nan 0.000 0.446 65 A N 1.349 124.137 122.820 -0.054 0.000 1.929 65 A HA -0.189 4.134 4.320 0.004 0.000 0.216 65 A C 2.285 179.846 177.584 -0.038 0.000 1.176 65 A CA 1.591 53.603 52.037 -0.041 0.000 0.628 65 A CB -0.353 18.625 19.000 -0.038 0.000 0.816 65 A HN 0.482 nan 8.150 nan 0.000 0.444 66 K N -0.630 119.744 120.400 -0.042 0.000 2.283 66 K HA 0.139 4.461 4.320 0.004 0.000 0.202 66 K C 1.417 177.995 176.600 -0.037 0.000 1.048 66 K CA 1.296 57.562 56.287 -0.036 0.000 0.948 66 K CB -0.226 32.253 32.500 -0.034 0.000 0.742 66 K HN 0.281 nan 8.250 nan 0.000 0.458 67 A N 1.388 124.177 122.820 -0.052 0.000 2.390 67 A HA 0.075 4.398 4.320 0.004 0.000 0.232 67 A C 0.199 177.757 177.584 -0.044 0.000 1.233 67 A CA 0.362 52.363 52.037 -0.060 0.000 0.907 67 A CB 0.054 18.988 19.000 -0.110 0.000 0.967 67 A HN 0.428 nan 8.150 nan 0.000 0.512 68 D N -1.012 119.368 120.400 -0.033 0.000 2.945 68 D HA -0.154 4.488 4.640 0.004 0.000 0.225 68 D C -0.366 175.932 176.300 -0.003 0.000 1.158 68 D CA 0.757 54.750 54.000 -0.013 0.000 0.805 68 D CB -1.793 39.007 40.800 -0.000 0.000 1.098 68 D HN 0.514 nan 8.370 nan 0.000 0.426 69 I N 0.584 121.135 120.570 -0.031 0.000 2.396 69 I HA 0.290 4.463 4.170 0.004 0.000 0.292 69 I C 1.104 177.222 176.117 0.002 0.000 0.999 69 I CA -0.321 60.972 61.300 -0.011 0.000 1.310 69 I CB 1.570 39.488 38.000 -0.137 0.000 1.404 69 I HN 0.176 nan 8.210 nan 0.000 0.496 70 S N 2.610 118.334 115.700 0.040 0.000 2.704 70 S HA 0.360 4.833 4.470 0.004 0.000 0.305 70 S C 0.836 175.457 174.600 0.035 0.000 1.107 70 S CA -0.645 57.570 58.200 0.025 0.000 0.993 70 S CB 1.684 64.896 63.200 0.021 0.000 1.110 70 S HN 0.564 nan 8.310 nan 0.000 0.534 71 S N 1.403 117.112 115.700 0.015 0.000 2.387 71 S HA -0.171 4.301 4.470 0.004 0.000 0.230 71 S C 1.398 176.009 174.600 0.017 0.000 1.035 71 S CA 1.732 59.938 58.200 0.010 0.000 1.014 71 S CB -0.768 62.432 63.200 0.000 0.000 0.836 71 S HN 0.928 nan 8.310 nan 0.000 0.466 72 D N 0.540 120.953 120.400 0.020 0.000 2.349 72 D HA -0.054 4.588 4.640 0.004 0.000 0.224 72 D C 1.026 177.341 176.300 0.025 0.000 1.029 72 D CA 0.272 54.282 54.000 0.016 0.000 0.879 72 D CB -0.165 40.642 40.800 0.010 0.000 0.906 72 D HN 0.442 nan 8.370 nan 0.000 0.528 73 Q N 0.219 120.054 119.800 0.057 0.000 2.247 73 Q HA 0.297 4.639 4.340 0.004 0.000 0.204 73 Q C 0.106 176.168 176.000 0.103 0.000 0.872 73 Q CA -0.024 55.831 55.803 0.086 0.000 0.951 73 Q CB 1.117 29.969 28.738 0.191 0.000 1.099 73 Q HN 0.341 nan 8.270 nan 0.000 0.501 74 I N 0.238 120.842 120.570 0.057 0.000 2.330 74 I HA 0.246 4.418 4.170 0.004 0.000 0.289 74 I C 0.718 176.798 176.117 -0.062 0.000 1.001 74 I CA -0.433 60.875 61.300 0.012 0.000 1.193 74 I CB 1.660 39.666 38.000 0.010 0.000 1.345 74 I HN -0.001 nan 8.210 nan 0.000 0.461 75 A N 5.251 127.972 122.820 -0.165 0.000 1.970 75 A HA 0.575 4.897 4.320 0.004 0.000 0.216 75 A C 0.996 178.489 177.584 -0.151 0.000 1.170 75 A CA 1.184 53.109 52.037 -0.186 0.000 0.645 75 A CB 0.063 18.830 19.000 -0.390 0.000 0.816 75 A HN 0.843 nan 8.150 nan 0.000 0.447 76 A N -1.742 120.976 122.820 -0.170 0.000 2.569 76 A HA 0.593 4.916 4.320 0.004 0.000 0.292 76 A C -1.434 176.114 177.584 -0.060 0.000 1.032 76 A CA -0.536 51.446 52.037 -0.091 0.000 0.669 76 A CB 0.210 19.162 19.000 -0.080 0.000 1.290 76 A HN 0.251 nan 8.150 nan 0.000 0.422 77 I N 1.066 121.632 120.570 -0.006 0.000 2.433 77 I HA 0.598 4.770 4.170 0.004 0.000 0.292 77 I C 0.731 176.884 176.117 0.060 0.000 1.001 77 I CA -0.450 60.862 61.300 0.020 0.000 1.119 77 I CB 2.294 40.309 38.000 0.025 0.000 1.289 77 I HN 0.832 nan 8.210 nan 0.000 0.438 78 G N 6.405 115.243 108.800 0.063 0.000 2.400 78 G HA2 0.797 4.760 3.960 0.004 0.000 0.333 78 G HA3 0.797 4.760 3.960 0.004 0.000 0.333 78 G C -0.935 174.001 174.900 0.060 0.000 1.143 78 G CA -0.449 44.702 45.100 0.084 0.000 0.914 78 G HN 0.464 nan 8.290 nan 0.000 0.480 79 I N 0.800 121.403 120.570 0.055 0.000 2.466 79 I HA 0.462 4.635 4.170 0.004 0.000 0.289 79 I C -0.091 176.035 176.117 0.015 0.000 1.026 79 I CA -0.493 60.826 61.300 0.030 0.000 1.078 79 I CB 2.634 40.643 38.000 0.015 0.000 1.249 79 I HN 0.479 nan 8.210 nan 0.000 0.429 80 T N 5.773 120.338 114.554 0.018 0.000 2.903 80 T HA 0.609 4.961 4.350 0.004 0.000 0.299 80 T C -1.629 173.085 174.700 0.023 0.000 1.093 80 T CA -0.651 61.454 62.100 0.008 0.000 1.002 80 T CB 1.410 70.279 68.868 0.003 0.000 1.127 80 T HN 0.829 nan 8.240 nan 0.000 0.488 81 N N 1.863 120.574 118.700 0.017 0.000 2.598 81 N HA 0.192 4.934 4.740 0.004 0.000 0.263 81 N C -1.297 174.236 175.510 0.038 0.000 1.254 81 N CA -0.885 52.196 53.050 0.051 0.000 0.863 81 N CB 1.378 39.904 38.487 0.065 0.000 1.586 81 N HN 0.819 nan 8.380 nan 0.000 0.491 82 Q N 0.807 120.665 119.800 0.096 0.000 2.304 82 Q HA 0.098 4.441 4.340 0.004 0.000 0.315 82 Q C -0.411 175.638 176.000 0.082 0.000 1.075 82 Q CA 0.294 56.158 55.803 0.102 0.000 0.988 82 Q CB 0.618 29.558 28.738 0.336 0.000 1.146 82 Q HN 0.391 nan 8.270 nan 0.000 0.383 83 R N 1.943 122.419 120.500 -0.039 0.000 2.546 83 R HA 0.142 4.485 4.340 0.004 0.000 0.266 83 R C 0.077 176.459 176.300 0.138 0.000 1.086 83 R CA -0.296 55.813 56.100 0.014 0.000 1.160 83 R CB 0.474 30.739 30.300 -0.058 0.000 1.138 83 R HN 0.924 nan 8.270 nan 0.000 0.567 84 E N -1.500 118.799 120.200 0.166 0.000 5.052 84 E HA -0.221 4.131 4.350 0.004 0.000 0.167 84 E C -0.493 176.266 176.600 0.265 0.000 1.146 84 E CA 2.142 58.684 56.400 0.238 0.000 2.262 84 E CB -1.393 28.454 29.700 0.247 0.000 1.785 84 E HN 0.702 nan 8.360 nan 0.000 0.455 85 T N 2.106 116.834 114.554 0.290 0.000 2.819 85 T HA 0.162 4.514 4.350 0.004 0.000 0.282 85 T C 0.072 174.864 174.700 0.153 0.000 1.013 85 T CA 1.145 63.368 62.100 0.206 0.000 1.159 85 T CB 0.413 69.417 68.868 0.228 0.000 1.007 85 T HN 0.130 nan 8.240 nan 0.000 0.514 86 T N 4.409 119.040 114.554 0.129 0.000 2.824 86 T HA 0.648 5.001 4.350 0.004 0.000 0.282 86 T C -0.133 174.624 174.700 0.095 0.000 0.993 86 T CA -0.529 61.679 62.100 0.180 0.000 0.967 86 T CB 0.719 69.757 68.868 0.284 0.000 0.960 86 T HN 0.429 nan 8.240 nan 0.000 0.441 87 I N 2.449 123.059 120.570 0.067 0.000 2.582 87 I HA 0.584 4.757 4.170 0.004 0.000 0.292 87 I C -0.947 175.278 176.117 0.179 0.000 1.066 87 I CA -1.125 60.188 61.300 0.021 0.000 1.053 87 I CB 2.369 40.225 38.000 -0.240 0.000 1.241 87 I HN 0.252 nan 8.210 nan 0.000 0.421 88 V N 4.974 124.984 119.914 0.161 0.000 2.531 88 V HA 0.532 4.654 4.120 0.004 0.000 0.301 88 V C -1.234 174.937 176.094 0.129 0.000 1.034 88 V CA -0.434 61.922 62.300 0.094 0.000 0.865 88 V CB 1.546 33.410 31.823 0.068 0.000 0.995 88 V HN 0.857 nan 8.190 nan 0.000 0.424 89 W N 2.414 123.613 121.300 -0.169 0.000 3.029 89 W HA 0.751 5.413 4.660 0.003 0.000 0.339 89 W C -0.674 175.747 176.519 -0.163 0.000 1.198 89 W CA -0.997 56.245 57.345 -0.173 0.000 1.148 89 W CB 0.881 30.210 29.460 -0.218 0.000 1.451 89 W HN 0.467 nan 8.180 nan 0.000 0.564 90 E N 2.177 122.445 120.200 0.114 0.000 2.324 90 E HA -0.022 4.330 4.350 0.004 0.000 0.271 90 E C 1.015 177.656 176.600 0.068 0.000 1.028 90 E CA -0.152 56.269 56.400 0.035 0.000 0.890 90 E CB 1.559 31.321 29.700 0.103 0.000 1.004 90 E HN 0.586 nan 8.360 nan 0.000 0.431 91 K N 3.196 123.550 120.400 -0.076 0.000 2.103 91 K HA -0.249 4.074 4.320 0.004 0.000 0.207 91 K C 1.764 178.550 176.600 0.310 0.000 1.048 91 K CA 1.629 57.950 56.287 0.058 0.000 0.930 91 K CB 0.194 32.685 32.500 -0.015 0.000 0.716 91 K HN 0.307 nan 8.250 nan 0.000 0.444 92 E N -0.169 120.145 120.200 0.190 0.000 2.112 92 E HA -0.089 4.264 4.350 0.004 0.000 0.190 92 E C 1.568 178.292 176.600 0.208 0.000 0.979 92 E CA 1.816 58.322 56.400 0.176 0.000 0.814 92 E CB 0.040 29.801 29.700 0.102 0.000 0.762 92 E HN 0.459 nan 8.360 nan 0.000 0.460 93 T N -4.473 110.218 114.554 0.227 0.000 2.990 93 T HA 0.328 4.681 4.350 0.004 0.000 0.250 93 T C 1.555 176.425 174.700 0.284 0.000 1.041 93 T CA 0.449 62.672 62.100 0.204 0.000 1.010 93 T CB 0.357 69.315 68.868 0.149 0.000 1.003 93 T HN 0.306 nan 8.240 nan 0.000 0.499 94 G N 1.562 110.640 108.800 0.462 0.000 2.162 94 G HA2 -0.281 3.681 3.960 0.004 0.000 0.260 94 G HA3 -0.281 3.681 3.960 0.004 0.000 0.260 94 G C -0.043 175.082 174.900 0.374 0.000 0.976 94 G CA 0.331 45.760 45.100 0.549 0.000 0.655 94 G HN 0.771 nan 8.290 nan 0.000 0.533 95 K N 1.295 121.877 120.400 0.304 0.000 2.297 95 K HA 0.458 4.781 4.320 0.004 0.000 0.286 95 K C -2.273 174.453 176.600 0.211 0.000 1.053 95 K CA -1.974 54.447 56.287 0.223 0.000 0.940 95 K CB 1.018 33.615 32.500 0.162 0.000 1.019 95 K HN 0.045 nan 8.250 nan 0.000 0.475 96 P HA 0.005 nan 4.420 nan 0.000 0.271 96 P C 0.160 177.519 177.300 0.098 0.000 1.218 96 P CA -0.031 63.108 63.100 0.065 0.000 0.780 96 P CB 0.480 32.120 31.700 -0.099 0.000 0.901 97 I N -1.454 119.192 120.570 0.126 0.000 3.968 97 I HA 0.392 4.564 4.170 0.004 0.000 0.328 97 I C -0.174 176.099 176.117 0.260 0.000 1.290 97 I CA 0.322 61.714 61.300 0.153 0.000 1.163 97 I CB 0.076 38.147 38.000 0.118 0.000 1.024 97 I HN 0.150 nan 8.210 nan 0.000 0.413 98 Y N 0.675 121.018 120.300 0.071 0.000 2.689 98 Y HA 0.446 4.998 4.550 0.003 0.000 0.333 98 Y C -0.585 175.323 175.900 0.014 0.000 1.208 98 Y CA -1.145 57.005 58.100 0.083 0.000 1.055 98 Y CB 1.055 39.601 38.460 0.143 0.000 1.304 98 Y HN -0.107 nan 8.280 nan 0.000 0.455 99 N N 1.233 119.662 118.700 -0.451 0.000 2.297 99 N HA 0.358 5.100 4.740 0.004 0.000 0.232 99 N C -0.710 174.785 175.510 -0.025 0.000 1.311 99 N CA 0.583 53.488 53.050 -0.243 0.000 0.897 99 N CB 0.509 38.808 38.487 -0.313 0.000 1.137 99 N HN 0.732 nan 8.380 nan 0.000 0.449 100 A N 0.959 123.737 122.820 -0.069 0.000 2.488 100 A HA 0.242 4.564 4.320 0.004 0.000 0.249 100 A C 0.365 177.923 177.584 -0.044 0.000 1.083 100 A CA -0.017 51.991 52.037 -0.047 0.000 0.768 100 A CB -0.384 18.585 19.000 -0.050 0.000 1.017 100 A HN 0.581 nan 8.150 nan 0.000 0.496 101 I N 3.753 124.305 120.570 -0.029 0.000 2.312 101 I HA 0.191 4.363 4.170 0.004 0.000 0.290 101 I C -0.096 175.944 176.117 -0.129 0.000 1.008 101 I CA -0.494 60.741 61.300 -0.109 0.000 1.226 101 I CB 1.358 39.269 38.000 -0.149 0.000 1.371 101 I HN 0.342 nan 8.210 nan 0.000 0.468 102 V N 6.425 126.195 119.914 -0.240 0.000 2.953 102 V HA 0.018 4.140 4.120 0.004 0.000 0.304 102 V C 1.205 177.212 176.094 -0.145 0.000 1.073 102 V CA -0.391 61.744 62.300 -0.275 0.000 1.064 102 V CB 1.136 32.608 31.823 -0.585 0.000 1.047 102 V HN 0.930 nan 8.190 nan 0.000 0.478 103 W N 1.491 122.789 121.300 -0.003 0.000 2.341 103 W HA -0.211 4.452 4.660 0.006 0.000 0.283 103 W C 1.223 177.726 176.519 -0.026 0.000 1.215 103 W CA 1.186 58.585 57.345 0.090 0.000 1.211 103 W CB -0.698 28.921 29.460 0.264 0.000 1.131 103 W HN 0.660 nan 8.180 nan 0.000 0.552 104 Q N 0.394 119.750 119.800 -0.740 0.000 2.378 104 Q HA -0.002 4.340 4.340 0.004 0.000 0.205 104 Q C 1.237 176.978 176.000 -0.430 0.000 0.954 104 Q CA 0.419 55.742 55.803 -0.801 0.000 0.901 104 Q CB 0.020 28.164 28.738 -0.990 0.000 0.981 104 Q HN 0.115 nan 8.270 nan 0.000 0.483 105 C N 1.546 120.648 119.300 -0.330 0.000 2.642 105 C HA 0.079 4.542 4.460 0.004 0.000 0.420 105 C C 1.178 176.015 174.990 -0.255 0.000 1.349 105 C CA -0.202 58.649 59.018 -0.277 0.000 1.821 105 C CB -0.022 27.513 27.740 -0.341 0.000 2.637 105 C HN 0.387 nan 8.230 nan 0.000 0.605 106 R N 3.304 123.674 120.500 -0.217 0.000 2.432 106 R HA 0.069 4.411 4.340 0.004 0.000 0.260 106 R C 2.088 178.278 176.300 -0.184 0.000 0.935 106 R CA 0.016 56.022 56.100 -0.157 0.000 1.080 106 R CB -0.505 29.747 30.300 -0.081 0.000 1.155 106 R HN 0.869 nan 8.270 nan 0.000 0.531 107 R N 0.404 120.644 120.500 -0.433 0.000 2.152 107 R HA -0.063 4.279 4.340 0.004 0.000 0.232 107 R C 0.761 176.883 176.300 -0.298 0.000 1.117 107 R CA 1.901 57.650 56.100 -0.584 0.000 0.981 107 R CB -0.516 28.794 30.300 -1.651 0.000 0.870 107 R HN -0.008 nan 8.270 nan 0.000 0.451 108 T N -2.862 111.539 114.554 -0.254 0.000 3.235 108 T HA 0.416 4.769 4.350 0.004 0.000 0.251 108 T C 1.666 176.339 174.700 -0.044 0.000 1.060 108 T CA 0.147 62.185 62.100 -0.103 0.000 0.949 108 T CB 0.788 69.610 68.868 -0.077 0.000 1.020 108 T HN 0.320 nan 8.240 nan 0.000 0.564 109 A N 1.928 124.721 122.820 -0.045 0.000 1.978 109 A HA -0.145 4.177 4.320 0.004 0.000 0.220 109 A C 2.303 179.862 177.584 -0.042 0.000 1.170 109 A CA 1.760 53.780 52.037 -0.028 0.000 0.636 109 A CB -0.593 18.394 19.000 -0.022 0.000 0.810 109 A HN 0.688 nan 8.150 nan 0.000 0.448 110 E N -0.398 119.769 120.200 -0.055 0.000 2.112 110 E HA -0.067 4.285 4.350 0.004 0.000 0.190 110 E C 1.813 178.236 176.600 -0.295 0.000 0.979 110 E CA 0.701 57.007 56.400 -0.157 0.000 0.814 110 E CB -0.180 29.454 29.700 -0.109 0.000 0.762 110 E HN 0.642 nan 8.360 nan 0.000 0.460 111 I N 0.669 121.157 120.570 -0.136 0.000 2.361 111 I HA -0.328 3.845 4.170 0.004 0.000 0.251 111 I C 2.304 178.403 176.117 -0.029 0.000 1.133 111 I CA 0.636 61.891 61.300 -0.074 0.000 1.413 111 I CB -0.151 37.859 38.000 0.017 0.000 1.073 111 I HN 0.353 nan 8.210 nan 0.000 0.424 112 C N 0.283 119.571 119.300 -0.020 0.000 2.475 112 C HA -0.085 4.378 4.460 0.004 0.000 0.279 112 C C 2.635 177.643 174.990 0.030 0.000 1.322 112 C CA 0.453 59.487 59.018 0.026 0.000 1.734 112 C CB -0.846 26.917 27.740 0.037 0.000 2.005 112 C HN 0.474 nan 8.230 nan 0.000 0.495 113 E N -0.070 120.122 120.200 -0.013 0.000 2.085 113 E HA -0.217 4.135 4.350 0.004 0.000 0.194 113 E C 1.909 178.586 176.600 0.128 0.000 0.994 113 E CA 1.308 57.724 56.400 0.028 0.000 0.801 113 E CB -0.110 29.581 29.700 -0.014 0.000 0.743 113 E HN 0.683 nan 8.360 nan 0.000 0.453 114 H N -0.001 119.093 119.070 0.040 0.000 2.423 114 H HA -0.037 4.522 4.556 0.004 0.000 0.297 114 H C 2.118 177.461 175.328 0.026 0.000 1.075 114 H CA 0.754 56.821 56.048 0.030 0.000 1.342 114 H CB -0.270 29.508 29.762 0.026 0.000 1.395 114 H HN 0.162 nan 8.280 nan 0.000 0.530 115 L N 0.326 121.639 121.223 0.150 0.000 2.046 115 L HA -0.197 4.146 4.340 0.004 0.000 0.208 115 L C 2.338 179.255 176.870 0.080 0.000 1.077 115 L CA 1.420 56.316 54.840 0.093 0.000 0.747 115 L CB -0.249 41.855 42.059 0.076 0.000 0.896 115 L HN 0.219 nan 8.230 nan 0.000 0.432 116 K N -0.298 120.152 120.400 0.084 0.000 2.025 116 K HA -0.198 4.124 4.320 0.004 0.000 0.207 116 K C 2.202 178.844 176.600 0.070 0.000 1.049 116 K CA 1.152 57.482 56.287 0.072 0.000 0.933 116 K CB -0.270 32.275 32.500 0.075 0.000 0.714 116 K HN 0.156 nan 8.250 nan 0.000 0.438 117 R N 1.388 121.941 120.500 0.088 0.000 2.117 117 R HA -0.190 4.152 4.340 0.004 0.000 0.243 117 R C 0.605 176.929 176.300 0.041 0.000 1.143 117 R CA 2.019 58.161 56.100 0.071 0.000 0.968 117 R CB -0.176 30.182 30.300 0.096 0.000 0.863 117 R HN 0.124 nan 8.270 nan 0.000 0.444 118 D N -0.717 119.709 120.400 0.042 0.000 2.352 118 D HA 0.086 4.729 4.640 0.004 0.000 0.232 118 D C 0.808 177.118 176.300 0.016 0.000 1.055 118 D CA 1.047 55.057 54.000 0.017 0.000 0.891 118 D CB 0.290 41.097 40.800 0.011 0.000 0.897 118 D HN 0.568 nan 8.370 nan 0.000 0.529 119 G N 0.681 109.499 108.800 0.029 0.000 2.160 119 G HA2 -0.311 3.652 3.960 0.004 0.000 0.251 119 G HA3 -0.311 3.652 3.960 0.004 0.000 0.251 119 G C 0.927 175.851 174.900 0.039 0.000 1.008 119 G CA 0.215 45.333 45.100 0.030 0.000 0.724 119 G HN 0.434 nan 8.290 nan 0.000 0.514 120 L N 0.006 121.256 121.223 0.045 0.000 2.599 120 L HA 0.181 4.523 4.340 0.004 0.000 0.230 120 L C 2.366 179.291 176.870 0.091 0.000 1.141 120 L CA 0.999 55.880 54.840 0.068 0.000 0.877 120 L CB -0.063 42.029 42.059 0.055 0.000 1.009 120 L HN 0.550 nan 8.230 nan 0.000 0.447 121 E N 1.139 121.376 120.200 0.061 0.000 2.048 121 E HA -0.354 3.998 4.350 0.004 0.000 0.202 121 E C 1.630 178.253 176.600 0.039 0.000 1.021 121 E CA 2.337 58.762 56.400 0.041 0.000 0.825 121 E CB -0.000 29.717 29.700 0.028 0.000 0.756 121 E HN 0.456 nan 8.360 nan 0.000 0.454 122 D N -1.288 119.140 120.400 0.047 0.000 2.178 122 D HA -0.186 4.457 4.640 0.004 0.000 0.202 122 D C 1.850 178.167 176.300 0.029 0.000 0.974 122 D CA 1.022 55.038 54.000 0.027 0.000 0.841 122 D CB -0.245 40.569 40.800 0.024 0.000 0.953 122 D HN 0.382 nan 8.370 nan 0.000 0.478 123 Y N 0.409 120.699 120.300 -0.015 0.000 2.200 123 Y HA -0.052 4.501 4.550 0.004 0.000 0.290 123 Y C 1.946 177.836 175.900 -0.017 0.000 1.137 123 Y CA 1.412 59.503 58.100 -0.015 0.000 1.163 123 Y CB -0.116 38.338 38.460 -0.011 0.000 0.988 123 Y HN 0.007 nan 8.280 nan 0.000 0.518 124 I N -0.142 120.488 120.570 0.100 0.000 2.252 124 I HA -0.261 3.912 4.170 0.004 0.000 0.245 124 I C 2.673 178.737 176.117 -0.089 0.000 1.102 124 I CA 1.427 62.747 61.300 0.035 0.000 1.385 124 I CB -0.352 37.684 38.000 0.060 0.000 1.064 124 I HN 0.151 nan 8.210 nan 0.000 0.414 125 R N 0.662 121.116 120.500 -0.078 0.000 2.073 125 R HA -0.141 4.201 4.340 0.004 0.000 0.234 125 R C 2.347 178.590 176.300 -0.096 0.000 1.134 125 R CA 1.930 57.977 56.100 -0.089 0.000 0.952 125 R CB -0.095 30.169 30.300 -0.061 0.000 0.850 125 R HN 0.169 nan 8.270 nan 0.000 0.433 126 S N 0.511 116.133 115.700 -0.130 0.000 2.423 126 S HA -0.001 4.471 4.470 0.004 0.000 0.231 126 S C 1.211 175.747 174.600 -0.108 0.000 1.014 126 S CA 1.057 59.177 58.200 -0.134 0.000 0.965 126 S CB -0.070 63.015 63.200 -0.192 0.000 0.785 126 S HN 0.460 nan 8.310 nan 0.000 0.495 127 N N 0.176 118.737 118.700 -0.233 0.000 2.407 127 N HA 0.034 4.776 4.740 0.004 0.000 0.182 127 N C 1.537 176.968 175.510 -0.132 0.000 1.079 127 N CA 1.288 54.224 53.050 -0.191 0.000 0.882 127 N CB 0.391 38.572 38.487 -0.511 0.000 1.106 127 N HN 0.567 nan 8.380 nan 0.000 0.461 128 T N -3.626 110.846 114.554 -0.137 0.000 2.971 128 T HA 0.304 4.656 4.350 0.004 0.000 0.252 128 T C 1.385 176.001 174.700 -0.140 0.000 1.022 128 T CA 0.884 62.915 62.100 -0.115 0.000 0.980 128 T CB 0.805 69.619 68.868 -0.091 0.000 1.044 128 T HN 0.173 nan 8.240 nan 0.000 0.501 129 G N 1.419 110.138 108.800 -0.135 0.000 2.176 129 G HA2 -0.188 3.775 3.960 0.004 0.000 0.253 129 G HA3 -0.188 3.775 3.960 0.004 0.000 0.253 129 G C -0.081 174.720 174.900 -0.164 0.000 0.979 129 G CA 0.405 45.434 45.100 -0.119 0.000 0.641 129 G HN 0.655 nan 8.290 nan 0.000 0.530 130 L N -0.188 120.884 121.223 -0.252 0.000 2.365 130 L HA 0.803 5.146 4.340 0.004 0.000 0.267 130 L C 0.665 177.359 176.870 -0.293 0.000 1.033 130 L CA -1.426 53.162 54.840 -0.420 0.000 0.802 130 L CB 1.690 43.244 42.059 -0.841 0.000 1.267 130 L HN -0.071 nan 8.230 nan 0.000 0.457 131 V N 1.220 120.946 119.914 -0.314 0.000 2.612 131 V HA 0.329 4.452 4.120 0.004 0.000 0.301 131 V C 0.155 176.197 176.094 -0.087 0.000 1.046 131 V CA -0.580 61.551 62.300 -0.282 0.000 0.946 131 V CB 2.050 33.434 31.823 -0.732 0.000 1.003 131 V HN 0.430 nan 8.190 nan 0.000 0.459 132 I N 4.640 125.167 120.570 -0.071 0.000 2.389 132 I HA 0.264 4.436 4.170 0.004 0.000 0.295 132 I C 0.001 176.156 176.117 0.064 0.000 1.117 132 I CA 0.737 62.062 61.300 0.041 0.000 1.317 132 I CB -0.130 37.891 38.000 0.035 0.000 1.431 132 I HN 0.663 nan 8.210 nan 0.000 0.521 133 D N 7.941 128.445 120.400 0.173 0.000 2.654 133 D HA 0.226 4.868 4.640 0.004 0.000 0.231 133 D C -2.447 173.935 176.300 0.138 0.000 1.239 133 D CA -1.475 52.616 54.000 0.152 0.000 0.790 133 D CB 3.039 43.955 40.800 0.192 0.000 1.480 133 D HN -0.002 nan 8.370 nan 0.000 0.442 134 P HA -0.081 nan 4.420 nan 0.000 0.236 134 P C 1.019 178.328 177.300 0.016 0.000 1.172 134 P CA 0.491 63.604 63.100 0.021 0.000 0.759 134 P CB -0.166 31.510 31.700 -0.040 0.000 0.843 135 Y N 0.214 120.366 120.300 -0.247 0.000 2.224 135 Y HA -0.086 4.466 4.550 0.004 0.000 0.289 135 Y C 0.722 176.394 175.900 -0.379 0.000 1.146 135 Y CA 0.249 58.101 58.100 -0.413 0.000 1.182 135 Y CB -0.976 37.048 38.460 -0.728 0.000 0.983 135 Y HN -0.199 nan 8.280 nan 0.000 0.524 136 F N -0.624 119.443 119.950 0.196 0.000 2.370 136 F HA 0.254 4.784 4.527 0.005 0.000 0.319 136 F C 1.867 177.724 175.800 0.096 0.000 1.129 136 F CA -0.077 57.960 58.000 0.061 0.000 1.109 136 F CB 0.484 39.486 39.000 0.004 0.000 1.262 136 F HN -0.365 nan 8.300 nan 0.000 0.534 137 S N 0.474 116.353 115.700 0.298 0.000 2.428 137 S HA -0.055 4.418 4.470 0.004 0.000 0.230 137 S C 2.251 176.921 174.600 0.116 0.000 1.014 137 S CA 0.919 59.260 58.200 0.236 0.000 0.957 137 S CB -0.596 62.821 63.200 0.361 0.000 0.784 137 S HN 0.926 nan 8.310 nan 0.000 0.499 138 G N 2.447 111.305 108.800 0.098 0.000 2.459 138 G HA2 -0.277 3.685 3.960 0.004 0.000 0.217 138 G HA3 -0.277 3.685 3.960 0.004 0.000 0.217 138 G C 1.663 176.565 174.900 0.004 0.000 1.183 138 G CA 1.764 46.865 45.100 0.001 0.000 0.776 138 G HN 0.623 nan 8.290 nan 0.000 0.552 139 T N -0.904 113.681 114.554 0.052 0.000 2.929 139 T HA 0.010 4.362 4.350 0.004 0.000 0.271 139 T C 2.114 176.844 174.700 0.049 0.000 1.085 139 T CA 1.614 63.742 62.100 0.047 0.000 1.125 139 T CB -0.149 68.750 68.868 0.052 0.000 0.874 139 T HN 0.373 nan 8.240 nan 0.000 0.494 140 K N 0.553 120.975 120.400 0.036 0.000 2.076 140 K HA 0.116 4.439 4.320 0.004 0.000 0.204 140 K C 2.402 179.041 176.600 0.066 0.000 1.051 140 K CA 0.880 57.181 56.287 0.023 0.000 0.949 140 K CB -0.320 32.190 32.500 0.017 0.000 0.726 140 K HN 0.190 nan 8.250 nan 0.000 0.443 141 V N 2.418 122.347 119.914 0.025 0.000 2.255 141 V HA -0.311 3.811 4.120 0.004 0.000 0.247 141 V C 2.409 178.495 176.094 -0.013 0.000 1.051 141 V CA 1.950 64.236 62.300 -0.022 0.000 1.018 141 V CB -0.493 31.203 31.823 -0.211 0.000 0.641 141 V HN 0.356 nan 8.190 nan 0.000 0.445 142 K N -1.124 119.267 120.400 -0.016 0.000 2.074 142 K HA -0.294 4.029 4.320 0.004 0.000 0.209 142 K C 2.023 178.624 176.600 0.003 0.000 1.048 142 K CA 2.291 58.569 56.287 -0.016 0.000 0.926 142 K CB -0.374 32.123 32.500 -0.004 0.000 0.713 142 K HN 0.578 nan 8.250 nan 0.000 0.444 143 W N 1.252 122.477 121.300 -0.125 0.000 2.358 143 W HA -0.134 4.527 4.660 0.002 0.000 0.303 143 W C 1.626 178.039 176.519 -0.176 0.000 1.208 143 W CA 1.599 58.846 57.345 -0.164 0.000 1.274 143 W CB -0.122 29.185 29.460 -0.255 0.000 1.138 143 W HN 0.019 nan 8.180 nan 0.000 0.515 144 I N 0.256 120.917 120.570 0.151 0.000 2.179 144 I HA -0.359 3.814 4.170 0.004 0.000 0.242 144 I C 2.382 178.449 176.117 -0.084 0.000 1.088 144 I CA 1.434 62.755 61.300 0.035 0.000 1.357 144 I CB -0.755 37.298 38.000 0.088 0.000 1.051 144 I HN -0.023 nan 8.210 nan 0.000 0.409 145 L N 0.132 121.310 121.223 -0.074 0.000 2.079 145 L HA -0.246 4.097 4.340 0.004 0.000 0.210 145 L C 1.840 178.623 176.870 -0.145 0.000 1.081 145 L CA 1.197 55.980 54.840 -0.095 0.000 0.752 145 L CB -0.678 41.329 42.059 -0.086 0.000 0.896 145 L HN 0.271 nan 8.230 nan 0.000 0.433 146 D N -1.830 118.443 120.400 -0.211 0.000 2.277 146 D HA -0.142 4.501 4.640 0.004 0.000 0.208 146 D C 1.915 178.021 176.300 -0.323 0.000 0.962 146 D CA 0.902 54.754 54.000 -0.248 0.000 0.865 146 D CB 0.088 40.722 40.800 -0.277 0.000 0.939 146 D HN 0.406 nan 8.370 nan 0.000 0.510 147 H N -0.494 118.248 119.070 -0.547 0.000 2.451 147 H HA 0.181 4.738 4.556 0.003 0.000 0.294 147 H C -0.010 175.140 175.328 -0.297 0.000 1.028 147 H CA 0.559 56.240 56.048 -0.612 0.000 1.349 147 H CB 0.423 29.509 29.762 -1.128 0.000 1.444 147 H HN -0.216 nan 8.280 nan 0.000 0.538 148 V N 2.761 122.564 119.914 -0.184 0.000 2.334 148 V HA 0.078 4.200 4.120 0.004 0.000 0.267 148 V C -0.075 175.946 176.094 -0.123 0.000 1.040 148 V CA -0.621 61.605 62.300 -0.123 0.000 0.866 148 V CB 0.620 32.451 31.823 0.014 0.000 1.019 148 V HN 0.436 nan 8.190 nan 0.000 0.468 149 E N 4.283 124.399 120.200 -0.140 0.000 2.465 149 E HA 0.310 4.663 4.350 0.004 0.000 0.260 149 E C 1.305 177.863 176.600 -0.069 0.000 0.980 149 E CA 1.042 57.379 56.400 -0.105 0.000 0.927 149 E CB 0.335 29.976 29.700 -0.098 0.000 0.934 149 E HN 0.972 nan 8.360 nan 0.000 0.459 150 G N 3.011 111.772 108.800 -0.065 0.000 2.179 150 G HA2 -0.380 3.582 3.960 0.004 0.000 0.260 150 G HA3 -0.380 3.582 3.960 0.004 0.000 0.260 150 G C 1.005 175.876 174.900 -0.049 0.000 0.977 150 G CA 0.835 45.905 45.100 -0.050 0.000 0.641 150 G HN 0.782 nan 8.290 nan 0.000 0.533 151 S N 0.080 115.746 115.700 -0.055 0.000 2.368 151 S HA -0.044 4.429 4.470 0.004 0.000 0.225 151 S C 2.041 176.605 174.600 -0.060 0.000 1.030 151 S CA 1.412 59.581 58.200 -0.051 0.000 0.999 151 S CB -0.322 62.850 63.200 -0.047 0.000 0.844 151 S HN 0.595 nan 8.310 nan 0.000 0.459 152 R N 0.974 121.435 120.500 -0.065 0.000 2.091 152 R HA -0.103 4.240 4.340 0.004 0.000 0.238 152 R C 2.554 178.818 176.300 -0.060 0.000 1.136 152 R CA 1.669 57.729 56.100 -0.067 0.000 0.959 152 R CB -0.330 29.930 30.300 -0.067 0.000 0.856 152 R HN 0.456 nan 8.270 nan 0.000 0.437 153 E N 0.673 120.842 120.200 -0.052 0.000 2.106 153 E HA -0.137 4.216 4.350 0.004 0.000 0.192 153 E C 1.821 178.395 176.600 -0.044 0.000 0.984 153 E CA 1.385 57.758 56.400 -0.044 0.000 0.806 153 E CB 0.063 29.741 29.700 -0.038 0.000 0.750 153 E HN 0.182 nan 8.360 nan 0.000 0.458 154 R N -0.128 120.345 120.500 -0.046 0.000 2.066 154 R HA -0.023 4.319 4.340 0.004 0.000 0.232 154 R C 2.399 178.663 176.300 -0.061 0.000 1.131 154 R CA 1.132 57.205 56.100 -0.046 0.000 0.955 154 R CB -0.516 29.758 30.300 -0.044 0.000 0.851 154 R HN 0.224 nan 8.270 nan 0.000 0.432 155 A N 1.517 124.293 122.820 -0.073 0.000 1.892 155 A HA -0.232 4.091 4.320 0.004 0.000 0.218 155 A C 2.153 179.689 177.584 -0.079 0.000 1.188 155 A CA 1.563 53.544 52.037 -0.093 0.000 0.631 155 A CB -0.479 18.462 19.000 -0.099 0.000 0.822 155 A HN 0.244 nan 8.150 nan 0.000 0.447 156 R N -0.847 119.614 120.500 -0.064 0.000 2.096 156 R HA -0.076 4.267 4.340 0.004 0.000 0.235 156 R C 2.235 178.510 176.300 -0.042 0.000 1.127 156 R CA 1.538 57.607 56.100 -0.051 0.000 0.968 156 R CB -0.247 30.027 30.300 -0.043 0.000 0.861 156 R HN 0.494 nan 8.270 nan 0.000 0.440 157 R N -0.592 119.884 120.500 -0.040 0.000 2.307 157 R HA 0.038 4.380 4.340 0.004 0.000 0.199 157 R C 0.907 177.189 176.300 -0.030 0.000 1.000 157 R CA 0.713 56.795 56.100 -0.030 0.000 1.023 157 R CB 0.346 30.631 30.300 -0.025 0.000 0.908 157 R HN 0.446 nan 8.270 nan 0.000 0.473 158 G N 1.286 110.059 108.800 -0.046 0.000 2.131 158 G HA2 -0.266 3.696 3.960 0.004 0.000 0.223 158 G HA3 -0.266 3.696 3.960 0.004 0.000 0.223 158 G C 0.400 175.258 174.900 -0.069 0.000 0.990 158 G CA 0.181 45.249 45.100 -0.053 0.000 0.671 158 G HN 0.429 nan 8.290 nan 0.000 0.521 159 E N -0.744 119.412 120.200 -0.073 0.000 2.442 159 E HA 0.288 4.641 4.350 0.004 0.000 0.195 159 E C 0.840 177.362 176.600 -0.130 0.000 1.030 159 E CA 0.353 56.710 56.400 -0.071 0.000 0.869 159 E CB 0.325 29.999 29.700 -0.044 0.000 0.857 159 E HN 0.538 nan 8.360 nan 0.000 0.505 160 L N 1.742 122.853 121.223 -0.186 0.000 2.385 160 L HA 0.447 4.790 4.340 0.004 0.000 0.273 160 L C -0.768 175.846 176.870 -0.426 0.000 0.990 160 L CA -0.626 54.042 54.840 -0.287 0.000 0.821 160 L CB 1.828 43.774 42.059 -0.188 0.000 1.279 160 L HN -0.065 nan 8.230 nan 0.000 0.412 161 L N 3.108 123.846 121.223 -0.807 0.000 2.317 161 L HA 0.506 4.849 4.340 0.004 0.000 0.281 161 L C -0.593 175.692 176.870 -0.975 0.000 1.024 161 L CA -0.508 53.674 54.840 -1.096 0.000 0.810 161 L CB 1.933 42.807 42.059 -1.975 0.000 1.240 161 L HN 0.416 nan 8.230 nan 0.000 0.427 162 F N 1.710 121.327 119.950 -0.555 0.000 2.432 162 F HA 0.846 5.375 4.527 0.003 0.000 0.329 162 F C 0.133 175.894 175.800 -0.065 0.000 1.076 162 F CA -0.374 57.451 58.000 -0.293 0.000 1.018 162 F CB 1.921 40.812 39.000 -0.181 0.000 1.201 162 F HN 0.382 nan 8.300 nan 0.000 0.489 163 G N 1.998 110.310 108.800 -0.813 0.000 2.702 163 G HA2 0.450 4.413 3.960 0.004 0.000 0.296 163 G HA3 0.450 4.413 3.960 0.004 0.000 0.296 163 G C -1.126 173.344 174.900 -0.716 0.000 1.463 163 G CA -0.383 44.274 45.100 -0.738 0.000 0.890 163 G HN 0.894 nan 8.290 nan 0.000 0.534 164 T N -1.171 113.062 114.554 -0.535 0.000 2.698 164 T HA 0.330 4.682 4.350 0.004 0.000 0.295 164 T C 1.598 176.306 174.700 0.013 0.000 1.007 164 T CA 0.094 62.118 62.100 -0.126 0.000 0.980 164 T CB 1.108 69.972 68.868 -0.007 0.000 1.036 164 T HN 0.462 nan 8.240 nan 0.000 0.526 165 V N 1.922 121.881 119.914 0.075 0.000 2.427 165 V HA -0.143 3.980 4.120 0.004 0.000 0.248 165 V C 2.748 178.928 176.094 0.144 0.000 1.051 165 V CA 2.048 64.438 62.300 0.150 0.000 1.048 165 V CB -1.064 30.855 31.823 0.159 0.000 0.666 165 V HN 1.037 nan 8.190 nan 0.000 0.456 166 D N -0.043 120.398 120.400 0.069 0.000 2.116 166 D HA -0.233 4.409 4.640 0.004 0.000 0.193 166 D C 1.905 178.224 176.300 0.032 0.000 0.998 166 D CA 2.224 56.236 54.000 0.020 0.000 0.836 166 D CB -0.786 39.986 40.800 -0.047 0.000 0.951 166 D HN 0.418 nan 8.370 nan 0.000 0.449 167 T N -0.006 114.586 114.554 0.064 0.000 2.737 167 T HA -0.136 4.216 4.350 0.004 0.000 0.265 167 T C 1.501 176.353 174.700 0.255 0.000 1.038 167 T CA 1.088 63.273 62.100 0.141 0.000 1.144 167 T CB -0.651 68.298 68.868 0.135 0.000 0.866 167 T HN 0.404 nan 8.240 nan 0.000 0.434 168 W N 1.947 123.224 121.300 -0.038 0.000 2.335 168 W HA -0.159 4.504 4.660 0.005 0.000 0.311 168 W C 1.637 178.023 176.519 -0.220 0.000 1.213 168 W CA 0.985 58.134 57.345 -0.327 0.000 1.274 168 W CB -0.504 28.729 29.460 -0.379 0.000 1.148 168 W HN 0.234 nan 8.180 nan 0.000 0.498 169 L N 0.488 121.631 121.223 -0.135 0.000 2.017 169 L HA -0.268 4.074 4.340 0.004 0.000 0.208 169 L C 2.583 179.336 176.870 -0.195 0.000 1.073 169 L CA 1.518 56.240 54.840 -0.196 0.000 0.745 169 L CB -0.891 41.191 42.059 0.037 0.000 0.894 169 L HN -0.045 nan 8.230 nan 0.000 0.432 170 I N -1.767 118.763 120.570 -0.067 0.000 2.315 170 I HA -0.286 3.886 4.170 0.004 0.000 0.248 170 I C 2.334 178.420 176.117 -0.051 0.000 1.117 170 I CA 1.233 62.511 61.300 -0.038 0.000 1.404 170 I CB -0.242 37.749 38.000 -0.015 0.000 1.071 170 I HN 0.367 nan 8.210 nan 0.000 0.419 171 W N 2.040 123.219 121.300 -0.202 0.000 2.358 171 W HA -0.197 4.466 4.660 0.004 0.000 0.303 171 W C 2.415 178.655 176.519 -0.465 0.000 1.208 171 W CA 1.378 58.605 57.345 -0.197 0.000 1.274 171 W CB 0.103 29.539 29.460 -0.039 0.000 1.138 171 W HN -0.174 nan 8.180 nan 0.000 0.515 172 K N -0.237 119.795 120.400 -0.615 0.000 2.103 172 K HA -0.077 4.246 4.320 0.004 0.000 0.204 172 K C 1.953 178.013 176.600 -0.901 0.000 1.052 172 K CA 1.580 57.171 56.287 -1.160 0.000 0.945 172 K CB -0.820 30.352 32.500 -2.214 0.000 0.722 172 K HN 0.338 nan 8.250 nan 0.000 0.443 173 M N 0.525 119.805 119.600 -0.534 0.000 2.419 173 M HA -0.071 4.412 4.480 0.004 0.000 0.264 173 M C 1.336 177.539 176.300 -0.162 0.000 1.082 173 M CA 1.337 56.542 55.300 -0.159 0.000 1.119 173 M CB -0.079 32.524 32.600 0.005 0.000 1.398 173 M HN 0.073 nan 8.290 nan 0.000 0.453 174 T N -3.482 110.922 114.554 -0.250 0.000 3.176 174 T HA 0.196 4.548 4.350 0.004 0.000 0.263 174 T C 0.344 174.846 174.700 -0.329 0.000 1.021 174 T CA -0.383 61.589 62.100 -0.214 0.000 0.905 174 T CB -0.006 68.770 68.868 -0.153 0.000 1.057 174 T HN 0.408 nan 8.240 nan 0.000 0.558 175 Q N 0.548 120.080 119.800 -0.445 0.000 2.434 175 Q HA -0.233 4.109 4.340 0.004 0.000 0.299 175 Q C 1.157 176.717 176.000 -0.732 0.000 1.286 175 Q CA 0.627 56.109 55.803 -0.534 0.000 0.872 175 Q CB -2.064 26.486 28.738 -0.313 0.000 1.193 175 Q HN 1.111 nan 8.270 nan 0.000 0.466 176 G N -0.595 107.494 108.800 -1.186 0.000 2.162 176 G HA2 -0.390 3.573 3.960 0.004 0.000 0.260 176 G HA3 -0.390 3.573 3.960 0.004 0.000 0.260 176 G C 0.739 175.268 174.900 -0.619 0.000 0.976 176 G CA 0.605 44.707 45.100 -1.662 0.000 0.655 176 G HN 0.480 nan 8.290 nan 0.000 0.533 177 R N -0.816 119.461 120.500 -0.373 0.000 2.115 177 R HA 0.182 4.524 4.340 0.004 0.000 0.230 177 R C 0.734 177.031 176.300 -0.005 0.000 1.111 177 R CA 1.418 57.439 56.100 -0.132 0.000 0.976 177 R CB 0.135 30.376 30.300 -0.099 0.000 0.870 177 R HN 0.379 nan 8.270 nan 0.000 0.445 178 V N 0.746 120.667 119.914 0.012 0.000 2.540 178 V HA 0.183 4.305 4.120 0.004 0.000 0.302 178 V C -0.666 175.645 176.094 0.362 0.000 1.035 178 V CA -0.795 61.598 62.300 0.154 0.000 0.873 178 V CB 1.728 33.613 31.823 0.104 0.000 0.992 178 V HN 0.231 nan 8.190 nan 0.000 0.428 179 H N 3.834 123.058 119.070 0.257 0.000 2.791 179 H HA 0.729 5.287 4.556 0.004 0.000 0.272 179 H C -1.777 173.656 175.328 0.175 0.000 1.188 179 H CA -0.207 56.023 56.048 0.303 0.000 1.436 179 H CB 1.769 31.715 29.762 0.306 0.000 1.467 179 H HN 0.501 nan 8.280 nan 0.000 0.500 180 V N 3.803 123.734 119.914 0.028 0.000 3.049 180 V HA 0.500 4.622 4.120 0.004 0.000 0.309 180 V C -0.891 175.114 176.094 -0.149 0.000 1.148 180 V CA -0.297 61.953 62.300 -0.083 0.000 0.990 180 V CB 2.684 34.463 31.823 -0.073 0.000 1.039 180 V HN 0.762 nan 8.190 nan 0.000 0.430 181 T N 2.282 116.725 114.554 -0.185 0.000 2.841 181 T HA 0.519 4.872 4.350 0.004 0.000 0.296 181 T C -1.665 172.839 174.700 -0.327 0.000 1.166 181 T CA -0.327 61.640 62.100 -0.223 0.000 1.007 181 T CB 1.722 70.520 68.868 -0.116 0.000 1.253 181 T HN 1.012 nan 8.240 nan 0.000 0.511 182 D N 0.492 120.693 120.400 -0.332 0.000 2.487 182 D HA 0.230 4.873 4.640 0.004 0.000 0.262 182 D C 0.627 176.676 176.300 -0.420 0.000 1.130 182 D CA -0.476 53.291 54.000 -0.389 0.000 1.038 182 D CB 0.390 41.039 40.800 -0.252 0.000 1.142 182 D HN 0.512 nan 8.370 nan 0.000 0.575 183 Y N -0.388 119.760 120.300 -0.254 0.000 2.242 183 Y HA -0.155 4.397 4.550 0.004 0.000 0.291 183 Y C 2.830 178.546 175.900 -0.307 0.000 1.137 183 Y CA 1.882 59.776 58.100 -0.343 0.000 1.181 183 Y CB -1.057 37.292 38.460 -0.185 0.000 0.989 183 Y HN 0.609 nan 8.280 nan 0.000 0.527 184 T N -2.065 112.451 114.554 -0.064 0.000 2.737 184 T HA -0.183 4.170 4.350 0.004 0.000 0.265 184 T C 1.858 176.507 174.700 -0.085 0.000 1.038 184 T CA 1.545 63.605 62.100 -0.067 0.000 1.144 184 T CB -0.549 68.281 68.868 -0.064 0.000 0.866 184 T HN 0.245 nan 8.240 nan 0.000 0.434 185 N N 2.136 120.771 118.700 -0.109 0.000 2.084 185 N HA -0.000 4.742 4.740 0.004 0.000 0.190 185 N C 2.309 177.773 175.510 -0.077 0.000 1.030 185 N CA 1.614 54.618 53.050 -0.076 0.000 0.849 185 N CB -0.674 37.770 38.487 -0.073 0.000 1.012 185 N HN 0.632 nan 8.380 nan 0.000 0.423 186 A N 0.892 123.569 122.820 -0.238 0.000 2.019 186 A HA -0.124 4.198 4.320 0.004 0.000 0.219 186 A C 2.318 179.770 177.584 -0.220 0.000 1.164 186 A CA 1.833 53.645 52.037 -0.374 0.000 0.644 186 A CB -0.642 17.630 19.000 -1.213 0.000 0.805 186 A HN 0.468 nan 8.150 nan 0.000 0.449 187 S N -0.646 114.959 115.700 -0.157 0.000 2.469 187 S HA -0.091 4.381 4.470 0.004 0.000 0.238 187 S C 1.509 176.123 174.600 0.022 0.000 0.998 187 S CA 0.853 59.078 58.200 0.040 0.000 0.957 187 S CB -0.224 62.998 63.200 0.037 0.000 0.764 187 S HN 0.505 nan 8.310 nan 0.000 0.514 188 R N 1.317 121.838 120.500 0.035 0.000 2.334 188 R HA 0.190 4.533 4.340 0.004 0.000 0.216 188 R C 1.883 178.282 176.300 0.165 0.000 0.905 188 R CA 0.986 57.126 56.100 0.067 0.000 1.064 188 R CB -1.122 29.234 30.300 0.094 0.000 1.046 188 R HN 0.783 nan 8.270 nan 0.000 0.508 189 T N -2.899 111.768 114.554 0.188 0.000 3.054 189 T HA 0.091 4.443 4.350 0.004 0.000 0.259 189 T C 1.331 176.151 174.700 0.200 0.000 1.092 189 T CA 0.360 62.623 62.100 0.272 0.000 1.121 189 T CB 0.097 69.210 68.868 0.408 0.000 0.912 189 T HN 0.177 nan 8.240 nan 0.000 0.489 190 M N -0.551 119.124 119.600 0.125 0.000 2.943 190 M HA -0.160 4.322 4.480 0.004 0.000 0.198 190 M C -0.106 176.281 176.300 0.145 0.000 0.606 190 M CA 0.678 56.021 55.300 0.072 0.000 0.744 190 M CB -1.374 31.269 32.600 0.071 0.000 2.671 190 M HN 0.391 nan 8.290 nan 0.000 0.342 191 L N -1.235 120.141 121.223 0.256 0.000 2.858 191 L HA 0.357 4.699 4.340 0.004 0.000 0.251 191 L C 0.153 177.349 176.870 0.543 0.000 1.149 191 L CA -0.108 54.939 54.840 0.345 0.000 0.955 191 L CB 0.539 42.775 42.059 0.294 0.000 1.289 191 L HN 0.312 nan 8.230 nan 0.000 0.542 192 F N 0.984 121.065 119.950 0.219 0.000 2.507 192 F HA 0.410 4.939 4.527 0.004 0.000 0.325 192 F C 0.160 175.945 175.800 -0.024 0.000 1.116 192 F CA -0.859 57.164 58.000 0.038 0.000 0.930 192 F CB 1.251 40.140 39.000 -0.185 0.000 1.146 192 F HN -0.177 nan 8.300 nan 0.000 0.447 193 N N 6.947 125.302 118.700 -0.574 0.000 2.401 193 N HA 0.086 4.828 4.740 0.004 0.000 0.255 193 N C 0.966 176.093 175.510 -0.638 0.000 1.110 193 N CA -0.087 52.693 53.050 -0.450 0.000 0.949 193 N CB 0.700 39.012 38.487 -0.291 0.000 1.110 193 N HN 0.859 nan 8.380 nan 0.000 0.490 194 I N 1.107 121.461 120.570 -0.361 0.000 3.444 194 I HA -0.009 4.163 4.170 0.004 0.000 0.287 194 I C 0.604 176.534 176.117 -0.312 0.000 1.302 194 I CA 0.535 61.685 61.300 -0.250 0.000 1.368 194 I CB -0.137 37.776 38.000 -0.145 0.000 1.048 194 I HN 0.409 nan 8.210 nan 0.000 0.487 195 H N 1.120 120.112 119.070 -0.129 0.000 2.460 195 H HA 0.085 4.644 4.556 0.004 0.000 0.297 195 H C 2.334 177.589 175.328 -0.122 0.000 1.023 195 H CA 1.715 57.700 56.048 -0.104 0.000 1.321 195 H CB -0.009 29.666 29.762 -0.145 0.000 1.455 195 H HN 0.480 nan 8.280 nan 0.000 0.539 196 T N -0.360 114.154 114.554 -0.067 0.000 3.067 196 T HA 0.072 4.424 4.350 0.004 0.000 0.261 196 T C 1.116 175.711 174.700 -0.174 0.000 1.110 196 T CA 0.045 62.081 62.100 -0.105 0.000 1.113 196 T CB -0.322 68.480 68.868 -0.110 0.000 0.917 196 T HN 0.286 nan 8.240 nan 0.000 0.499 197 L N 1.025 122.056 121.223 -0.320 0.000 3.634 197 L HA -0.149 4.194 4.340 0.004 0.000 0.423 197 L C -0.375 176.349 176.870 -0.243 0.000 1.253 197 L CA 0.469 55.128 54.840 -0.302 0.000 0.885 197 L CB -1.984 39.953 42.059 -0.202 0.000 1.789 197 L HN 0.482 nan 8.230 nan 0.000 0.904 198 D N -1.610 118.407 120.400 -0.638 0.000 2.596 198 D HA 0.434 5.077 4.640 0.004 0.000 0.262 198 D C -0.529 175.475 176.300 -0.494 0.000 1.210 198 D CA -0.457 53.324 54.000 -0.366 0.000 0.873 198 D CB 0.845 41.591 40.800 -0.090 0.000 1.408 198 D HN 0.045 nan 8.370 nan 0.000 0.441 199 W N 0.882 122.227 121.300 0.074 0.000 2.187 199 W HA 0.179 4.842 4.660 0.004 0.000 0.348 199 W C 0.885 177.400 176.519 -0.006 0.000 1.282 199 W CA -0.081 57.321 57.345 0.095 0.000 1.271 199 W CB 0.324 29.869 29.460 0.142 0.000 1.170 199 W HN 0.104 nan 8.180 nan 0.000 0.583 200 D N 2.361 122.927 120.400 0.277 0.000 2.454 200 D HA 0.014 4.656 4.640 0.004 0.000 0.225 200 D C 0.309 176.706 176.300 0.163 0.000 1.081 200 D CA -0.183 53.916 54.000 0.166 0.000 0.864 200 D CB 0.808 41.702 40.800 0.157 0.000 1.040 200 D HN 0.375 nan 8.370 nan 0.000 0.517 201 D N 2.798 123.272 120.400 0.123 0.000 2.182 201 D HA -0.186 4.456 4.640 0.004 0.000 0.201 201 D C 1.688 178.011 176.300 0.038 0.000 0.986 201 D CA 0.887 54.931 54.000 0.073 0.000 0.847 201 D CB 0.286 41.119 40.800 0.055 0.000 0.942 201 D HN 0.516 nan 8.370 nan 0.000 0.467 202 K N -0.006 120.418 120.400 0.040 0.000 2.097 202 K HA -0.103 4.220 4.320 0.004 0.000 0.205 202 K C 1.914 178.490 176.600 -0.041 0.000 1.050 202 K CA 0.799 57.050 56.287 -0.059 0.000 0.938 202 K CB 0.092 32.453 32.500 -0.232 0.000 0.718 202 K HN -0.070 nan 8.250 nan 0.000 0.442 203 M N 0.876 120.508 119.600 0.052 0.000 2.175 203 M HA -0.081 4.402 4.480 0.004 0.000 0.264 203 M C 2.087 178.397 176.300 0.017 0.000 1.063 203 M CA 1.294 56.630 55.300 0.059 0.000 1.119 203 M CB -0.713 31.965 32.600 0.130 0.000 1.377 203 M HN 0.193 nan 8.290 nan 0.000 0.415 204 L N -0.506 120.726 121.223 0.015 0.000 2.141 204 L HA -0.192 4.150 4.340 0.004 0.000 0.209 204 L C 2.241 179.087 176.870 -0.041 0.000 1.094 204 L CA 1.082 55.903 54.840 -0.031 0.000 0.763 204 L CB -0.558 41.480 42.059 -0.035 0.000 0.908 204 L HN 0.355 nan 8.230 nan 0.000 0.437 205 E N -0.044 120.136 120.200 -0.032 0.000 2.046 205 E HA -0.187 4.165 4.350 0.004 0.000 0.190 205 E C 2.248 178.822 176.600 -0.043 0.000 0.982 205 E CA 1.466 57.842 56.400 -0.041 0.000 0.800 205 E CB -0.184 29.489 29.700 -0.044 0.000 0.756 205 E HN 0.417 nan 8.360 nan 0.000 0.449 206 V N -0.217 119.670 119.914 -0.044 0.000 2.626 206 V HA -0.135 3.988 4.120 0.004 0.000 0.252 206 V C 1.749 177.829 176.094 -0.022 0.000 1.067 206 V CA 1.494 63.771 62.300 -0.038 0.000 1.081 206 V CB -0.352 31.446 31.823 -0.040 0.000 0.686 206 V HN 0.182 nan 8.190 nan 0.000 0.468 207 L N -0.007 121.201 121.223 -0.025 0.000 2.554 207 L HA 0.318 4.660 4.340 0.004 0.000 0.225 207 L C 1.002 177.845 176.870 -0.046 0.000 1.104 207 L CA 0.750 55.574 54.840 -0.028 0.000 0.866 207 L CB -0.260 41.780 42.059 -0.032 0.000 1.047 207 L HN 0.416 nan 8.230 nan 0.000 0.468 208 D N 1.544 121.914 120.400 -0.051 0.000 2.746 208 D HA -0.206 4.436 4.640 0.004 0.000 0.241 208 D C -0.437 175.815 176.300 -0.080 0.000 1.140 208 D CA 0.596 54.560 54.000 -0.059 0.000 0.707 208 D CB -0.923 39.845 40.800 -0.053 0.000 1.034 208 D HN 0.205 nan 8.370 nan 0.000 0.423 209 I N 1.157 121.669 120.570 -0.097 0.000 2.330 209 I HA 0.318 4.490 4.170 0.004 0.000 0.289 209 I C -1.932 174.103 176.117 -0.137 0.000 1.001 209 I CA -1.960 59.258 61.300 -0.136 0.000 1.193 209 I CB 1.627 39.512 38.000 -0.192 0.000 1.345 209 I HN -0.114 nan 8.210 nan 0.000 0.461 210 P HA 0.154 nan 4.420 nan 0.000 0.271 210 P C 0.453 177.666 177.300 -0.145 0.000 1.220 210 P CA -0.345 62.687 63.100 -0.114 0.000 0.768 210 P CB 0.732 32.374 31.700 -0.096 0.000 0.848 211 R N 3.032 123.458 120.500 -0.123 0.000 2.193 211 R HA -0.136 4.206 4.340 0.004 0.000 0.229 211 R C 1.493 177.708 176.300 -0.141 0.000 1.110 211 R CA 1.133 57.143 56.100 -0.151 0.000 0.988 211 R CB 0.047 30.299 30.300 -0.080 0.000 0.871 211 R HN 0.496 nan 8.270 nan 0.000 0.458 212 E N 0.125 120.265 120.200 -0.099 0.000 2.338 212 E HA -0.202 4.151 4.350 0.004 0.000 0.197 212 E C 1.574 178.122 176.600 -0.086 0.000 1.007 212 E CA 0.868 57.226 56.400 -0.070 0.000 0.849 212 E CB -0.269 29.399 29.700 -0.054 0.000 0.774 212 E HN 0.485 nan 8.360 nan 0.000 0.506 213 M N 0.579 120.102 119.600 -0.129 0.000 2.476 213 M HA 0.066 4.548 4.480 0.004 0.000 0.262 213 M C 0.844 177.122 176.300 -0.037 0.000 1.079 213 M CA 0.615 55.837 55.300 -0.130 0.000 1.104 213 M CB -0.057 32.452 32.600 -0.152 0.000 1.409 213 M HN -0.028 nan 8.290 nan 0.000 0.467 214 L N 1.986 123.128 121.223 -0.135 0.000 2.350 214 L HA 0.323 4.666 4.340 0.004 0.000 0.275 214 L C -1.963 174.838 176.870 -0.116 0.000 1.099 214 L CA -2.057 52.619 54.840 -0.273 0.000 0.808 214 L CB 0.292 41.821 42.059 -0.883 0.000 1.149 214 L HN -0.112 nan 8.230 nan 0.000 0.442 215 P HA 0.151 nan 4.420 nan 0.000 0.278 215 P C -0.957 176.440 177.300 0.161 0.000 1.266 215 P CA -0.664 62.237 63.100 -0.332 0.000 0.807 215 P CB 0.707 32.056 31.700 -0.584 0.000 1.094 216 E N -0.207 120.043 120.200 0.084 0.000 2.384 216 E HA 0.210 4.563 4.350 0.004 0.000 0.266 216 E C -0.367 176.260 176.600 0.044 0.000 1.012 216 E CA -0.375 56.109 56.400 0.140 0.000 0.901 216 E CB 0.590 30.350 29.700 0.101 0.000 0.967 216 E HN 0.162 nan 8.360 nan 0.000 0.435 217 V N 4.603 124.515 119.914 -0.004 0.000 2.539 217 V HA 0.431 4.553 4.120 0.004 0.000 0.292 217 V C 0.423 176.317 176.094 -0.334 0.000 1.045 217 V CA -0.540 61.609 62.300 -0.252 0.000 0.945 217 V CB 1.201 32.786 31.823 -0.397 0.000 0.993 217 V HN 0.619 nan 8.190 nan 0.000 0.464 218 R N 2.239 122.402 120.500 -0.561 0.000 2.795 218 R HA 0.533 4.876 4.340 0.004 0.000 0.268 218 R C -0.587 175.258 176.300 -0.757 0.000 1.041 218 R CA -1.177 54.635 56.100 -0.479 0.000 0.927 218 R CB 1.737 32.013 30.300 -0.041 0.000 1.235 218 R HN 0.579 nan 8.270 nan 0.000 0.463 219 R N 0.019 120.343 120.500 -0.294 0.000 2.756 219 R HA 0.020 4.363 4.340 0.004 0.000 0.264 219 R C 0.936 177.245 176.300 0.016 0.000 1.026 219 R CA 0.322 56.395 56.100 -0.046 0.000 1.121 219 R CB 0.343 30.682 30.300 0.065 0.000 0.999 219 R HN 0.551 nan 8.270 nan 0.000 0.449 220 S N -0.104 115.610 115.700 0.023 0.000 2.489 220 S HA -0.063 4.410 4.470 0.004 0.000 0.228 220 S C 0.654 175.301 174.600 0.078 0.000 0.995 220 S CA 0.574 58.791 58.200 0.027 0.000 0.934 220 S CB 0.258 63.406 63.200 -0.087 0.000 0.771 220 S HN 0.508 nan 8.310 nan 0.000 0.522 221 S N 1.133 116.852 115.700 0.031 0.000 2.733 221 S HA 0.549 5.022 4.470 0.004 0.000 0.307 221 S C -0.970 173.573 174.600 -0.095 0.000 1.127 221 S CA -0.577 57.620 58.200 -0.005 0.000 1.097 221 S CB 0.586 63.796 63.200 0.015 0.000 1.003 221 S HN 0.409 nan 8.310 nan 0.000 0.477 222 E N 3.174 123.192 120.200 -0.304 0.000 2.470 222 E HA 0.199 4.552 4.350 0.004 0.000 0.287 222 E C -1.755 174.363 176.600 -0.804 0.000 1.126 222 E CA -0.654 55.490 56.400 -0.427 0.000 0.902 222 E CB 0.900 30.393 29.700 -0.346 0.000 1.196 222 E HN 0.393 nan 8.360 nan 0.000 0.430 223 V N 5.262 124.900 119.914 -0.460 0.000 2.439 223 V HA 0.066 4.188 4.120 0.004 0.000 0.271 223 V C 0.224 176.098 176.094 -0.366 0.000 1.040 223 V CA 0.527 62.602 62.300 -0.375 0.000 1.002 223 V CB -0.016 31.713 31.823 -0.156 0.000 1.000 223 V HN 0.663 nan 8.190 nan 0.000 0.477 224 Y N 3.552 123.852 120.300 -0.001 0.000 2.436 224 Y HA 0.471 5.023 4.550 0.004 0.000 0.288 224 Y C 1.528 177.431 175.900 0.004 0.000 1.112 224 Y CA 0.703 58.802 58.100 -0.001 0.000 1.220 224 Y CB 0.480 38.938 38.460 -0.003 0.000 1.073 224 Y HN 0.777 nan 8.280 nan 0.000 0.552 225 G N -0.759 108.114 108.800 0.121 0.000 2.336 225 G HA2 0.379 4.341 3.960 0.004 0.000 0.286 225 G HA3 0.379 4.341 3.960 0.004 0.000 0.286 225 G C -1.952 172.976 174.900 0.047 0.000 1.269 225 G CA -0.906 44.237 45.100 0.072 0.000 0.873 225 G HN -0.089 nan 8.290 nan 0.000 0.494 226 Q N -1.023 118.792 119.800 0.024 0.000 2.340 226 Q HA 0.652 4.995 4.340 0.004 0.000 0.276 226 Q C -1.357 174.641 176.000 -0.003 0.000 1.048 226 Q CA -0.572 55.236 55.803 0.009 0.000 0.832 226 Q CB 2.781 31.519 28.738 -0.001 0.000 1.373 226 Q HN 0.748 nan 8.270 nan 0.000 0.409 227 T N 1.167 115.720 114.554 -0.000 0.000 2.893 227 T HA 0.399 4.751 4.350 0.004 0.000 0.291 227 T C -0.513 174.183 174.700 -0.006 0.000 1.028 227 T CA -0.496 61.601 62.100 -0.006 0.000 0.995 227 T CB 1.165 70.039 68.868 0.010 0.000 1.051 227 T HN 0.730 nan 8.240 nan 0.000 0.470 236 R N 1.879 122.374 120.500 -0.009 0.000 2.265 236 R HA 0.676 5.018 4.340 0.004 0.000 0.314 236 R C -0.058 176.237 176.300 -0.008 0.000 1.053 236 R CA -0.454 55.641 56.100 -0.009 0.000 0.931 236 R CB 0.532 30.826 30.300 -0.011 0.000 1.024 236 R HN 0.575 nan 8.270 nan 0.000 0.457 237 I N 4.730 125.297 120.570 -0.006 0.000 2.353 237 I HA 0.286 4.459 4.170 0.004 0.000 0.293 237 I C -2.012 174.104 176.117 -0.002 0.000 0.992 237 I CA -2.656 58.639 61.300 -0.008 0.000 1.268 237 I CB 1.493 39.489 38.000 -0.008 0.000 1.387 237 I HN 0.310 nan 8.210 nan 0.000 0.478 238 P HA 0.112 nan 4.420 nan 0.000 0.264 238 P C -0.631 176.680 177.300 0.018 0.000 1.193 238 P CA 0.214 63.313 63.100 -0.001 0.000 0.763 238 P CB 0.300 31.989 31.700 -0.018 0.000 0.810 239 I N 2.640 123.241 120.570 0.052 0.000 2.297 239 I HA 0.150 4.323 4.170 0.004 0.000 0.291 239 I C 0.927 177.141 176.117 0.163 0.000 1.033 239 I CA 0.316 61.690 61.300 0.123 0.000 1.253 239 I CB 0.711 38.809 38.000 0.164 0.000 1.396 239 I HN 0.373 nan 8.210 nan 0.000 0.476 240 S N 2.864 118.641 115.700 0.127 0.000 2.911 240 S HA 0.371 4.843 4.470 0.004 0.000 0.261 240 S C 0.147 174.769 174.600 0.037 0.000 1.021 240 S CA -0.318 57.842 58.200 -0.066 0.000 1.222 240 S CB 0.700 63.853 63.200 -0.077 0.000 1.171 240 S HN 0.674 nan 8.310 nan 0.000 0.669 241 G N 0.890 109.856 108.800 0.276 0.000 2.667 241 G HA2 0.731 4.694 3.960 0.004 0.000 0.298 241 G HA3 0.731 4.694 3.960 0.004 0.000 0.298 241 G C -1.587 173.468 174.900 0.258 0.000 1.377 241 G CA -0.770 44.496 45.100 0.277 0.000 0.964 241 G HN 0.328 nan 8.290 nan 0.000 0.493 242 I N 0.625 121.285 120.570 0.150 0.000 2.644 242 I HA 0.677 4.849 4.170 0.004 0.000 0.291 242 I C -0.127 175.959 176.117 -0.052 0.000 1.180 242 I CA -0.756 60.529 61.300 -0.025 0.000 1.040 242 I CB 2.387 40.257 38.000 -0.216 0.000 1.255 242 I HN 0.773 nan 8.210 nan 0.000 0.422 243 A N 3.668 126.455 122.820 -0.055 0.000 2.572 243 A HA 0.850 5.172 4.320 0.004 0.000 0.295 243 A C -0.238 177.314 177.584 -0.054 0.000 1.072 243 A CA -0.565 51.429 52.037 -0.070 0.000 0.691 243 A CB 1.432 20.383 19.000 -0.083 0.000 1.291 243 A HN 0.824 nan 8.150 nan 0.000 0.404 244 G N 0.604 109.369 108.800 -0.057 0.000 2.484 244 G HA2 0.331 4.294 3.960 0.004 0.000 0.235 244 G HA3 0.331 4.294 3.960 0.004 0.000 0.235 244 G C 0.542 175.408 174.900 -0.057 0.000 1.282 244 G CA 0.579 45.647 45.100 -0.053 0.000 0.857 244 G HN 0.914 nan 8.290 nan 0.000 0.571 245 D N 1.213 121.570 120.400 -0.072 0.000 2.126 245 D HA -0.227 4.415 4.640 0.004 0.000 0.190 245 D C 1.867 178.116 176.300 -0.085 0.000 1.001 245 D CA 1.524 55.478 54.000 -0.076 0.000 0.841 245 D CB -0.241 40.502 40.800 -0.095 0.000 0.949 245 D HN 0.360 nan 8.370 nan 0.000 0.446 246 Q N -0.092 119.624 119.800 -0.139 0.000 2.167 246 Q HA -0.100 4.243 4.340 0.004 0.000 0.202 246 Q C 2.298 178.288 176.000 -0.017 0.000 0.970 246 Q CA 1.245 56.988 55.803 -0.099 0.000 0.855 246 Q CB -0.421 28.234 28.738 -0.139 0.000 0.911 246 Q HN 0.494 nan 8.270 nan 0.000 0.438 247 Q N 0.246 120.036 119.800 -0.015 0.000 2.167 247 Q HA 0.012 4.355 4.340 0.004 0.000 0.202 247 Q C 1.967 177.994 176.000 0.045 0.000 0.970 247 Q CA 1.491 57.303 55.803 0.015 0.000 0.855 247 Q CB -0.326 28.402 28.738 -0.016 0.000 0.911 247 Q HN 0.419 nan 8.270 nan 0.000 0.438 248 A N 0.453 123.286 122.820 0.021 0.000 1.930 248 A HA -0.049 4.274 4.320 0.004 0.000 0.217 248 A C 2.229 179.866 177.584 0.089 0.000 1.175 248 A CA 1.504 53.575 52.037 0.057 0.000 0.627 248 A CB -0.877 18.133 19.000 0.015 0.000 0.815 248 A HN 0.373 nan 8.150 nan 0.000 0.443 249 A N -0.560 122.288 122.820 0.046 0.000 1.933 249 A HA -0.034 4.289 4.320 0.004 0.000 0.218 249 A C 2.083 179.710 177.584 0.071 0.000 1.175 249 A CA 1.656 53.720 52.037 0.045 0.000 0.628 249 A CB -0.573 18.443 19.000 0.028 0.000 0.814 249 A HN 0.560 nan 8.150 nan 0.000 0.444 250 L N -1.893 119.383 121.223 0.089 0.000 2.042 250 L HA -0.108 4.234 4.340 0.004 0.000 0.210 250 L C 2.156 179.115 176.870 0.149 0.000 1.076 250 L CA 1.967 56.870 54.840 0.104 0.000 0.749 250 L CB -0.660 41.462 42.059 0.105 0.000 0.893 250 L HN 0.425 nan 8.230 nan 0.000 0.432 251 F N -0.138 119.828 119.950 0.026 0.000 2.128 251 F HA 0.068 4.598 4.527 0.004 0.000 0.295 251 F C 2.290 178.142 175.800 0.087 0.000 1.100 251 F CA 1.364 59.397 58.000 0.055 0.000 1.260 251 F CB -0.877 38.157 39.000 0.057 0.000 1.009 251 F HN 0.106 nan 8.300 nan 0.000 0.476 252 G N -0.824 108.044 108.800 0.113 0.000 2.498 252 G HA2 -0.183 3.779 3.960 0.004 0.000 0.219 252 G HA3 -0.183 3.779 3.960 0.004 0.000 0.219 252 G C 1.373 176.282 174.900 0.015 0.000 1.119 252 G CA 0.373 45.459 45.100 -0.023 0.000 0.766 252 G HN 0.342 nan 8.290 nan 0.000 0.552 253 Q N -0.458 119.352 119.800 0.017 0.000 2.360 253 Q HA 0.261 4.603 4.340 0.004 0.000 0.202 253 Q C 1.036 177.024 176.000 -0.022 0.000 0.915 253 Q CA -0.219 55.591 55.803 0.011 0.000 0.943 253 Q CB 0.294 29.049 28.738 0.028 0.000 1.064 253 Q HN 0.546 nan 8.270 nan 0.000 0.511 254 L N -0.180 120.998 121.223 -0.077 0.000 3.843 254 L HA -0.234 4.108 4.340 0.004 0.000 0.411 254 L C -0.467 176.345 176.870 -0.097 0.000 1.205 254 L CA -0.240 54.500 54.840 -0.165 0.000 0.945 254 L CB -2.289 39.680 42.059 -0.151 0.000 1.929 254 L HN 0.246 nan 8.230 nan 0.000 0.934 255 C N 0.866 120.146 119.300 -0.034 0.000 2.400 255 C HA 0.333 4.796 4.460 0.004 0.000 0.457 255 C C 1.823 176.837 174.990 0.040 0.000 1.020 255 C CA 0.125 59.149 59.018 0.010 0.000 1.258 255 C CB -0.830 26.930 27.740 0.034 0.000 1.532 255 C HN 0.482 nan 8.230 nan 0.000 0.537 256 V N -1.118 118.805 119.914 0.014 0.000 3.380 256 V HA 0.330 4.452 4.120 0.004 0.000 0.307 256 V C 0.361 176.482 176.094 0.045 0.000 1.434 256 V CA 0.064 62.396 62.300 0.053 0.000 1.075 256 V CB -0.624 31.206 31.823 0.011 0.000 0.954 256 V HN 0.584 nan 8.190 nan 0.000 0.444 257 K N 1.022 121.439 120.400 0.030 0.000 2.295 257 K HA 0.495 4.818 4.320 0.004 0.000 0.239 257 K C -0.419 176.202 176.600 0.036 0.000 0.991 257 K CA -0.678 55.627 56.287 0.030 0.000 0.845 257 K CB 2.350 34.860 32.500 0.017 0.000 1.197 257 K HN 0.307 nan 8.250 nan 0.000 0.441 258 E N 0.354 120.577 120.200 0.037 0.000 2.415 258 E HA 0.004 4.356 4.350 0.004 0.000 0.263 258 E C 0.416 177.033 176.600 0.030 0.000 0.995 258 E CA 1.046 57.468 56.400 0.038 0.000 0.915 258 E CB 0.177 29.899 29.700 0.037 0.000 0.951 258 E HN 0.784 nan 8.360 nan 0.000 0.449 259 G N 4.017 112.833 108.800 0.027 0.000 2.213 259 G HA2 -0.270 3.693 3.960 0.004 0.000 0.236 259 G HA3 -0.270 3.693 3.960 0.004 0.000 0.236 259 G C 0.284 175.192 174.900 0.013 0.000 0.991 259 G CA 0.164 45.273 45.100 0.016 0.000 0.629 259 G HN 0.533 nan 8.290 nan 0.000 0.517 260 M N 1.446 121.059 119.600 0.021 0.000 2.184 260 M HA 0.558 5.041 4.480 0.004 0.000 0.351 260 M C 0.399 176.712 176.300 0.022 0.000 1.395 260 M CA 0.599 55.911 55.300 0.020 0.000 1.117 260 M CB 1.190 33.801 32.600 0.020 0.000 1.708 260 M HN 0.554 nan 8.290 nan 0.000 0.468 261 A N 3.770 126.599 122.820 0.016 0.000 2.401 261 A HA 0.896 5.218 4.320 0.004 0.000 0.310 261 A C -1.024 176.572 177.584 0.019 0.000 1.075 261 A CA -0.865 51.181 52.037 0.015 0.000 0.746 261 A CB 1.568 20.567 19.000 -0.002 0.000 1.277 261 A HN 0.746 nan 8.150 nan 0.000 0.425 262 K N 0.570 120.983 120.400 0.022 0.000 2.435 262 K HA 0.680 5.003 4.320 0.004 0.000 0.251 262 K C -1.249 175.352 176.600 0.002 0.000 0.954 262 K CA -0.628 55.675 56.287 0.027 0.000 0.820 262 K CB 1.336 33.860 32.500 0.041 0.000 1.292 262 K HN 0.371 nan 8.250 nan 0.000 0.436 263 N N 0.365 119.059 118.700 -0.010 0.000 2.399 263 N HA 0.371 5.114 4.740 0.004 0.000 0.280 263 N C -1.467 173.983 175.510 -0.100 0.000 1.008 263 N CA -0.388 52.586 53.050 -0.127 0.000 0.894 263 N CB 1.764 40.089 38.487 -0.270 0.000 1.273 263 N HN 0.669 nan 8.380 nan 0.000 0.486 264 T N 3.866 118.369 114.554 -0.085 0.000 2.728 264 T HA 0.246 4.598 4.350 0.004 0.000 0.296 264 T C -0.552 174.098 174.700 -0.083 0.000 0.940 264 T CA 0.044 62.154 62.100 0.018 0.000 1.013 264 T CB -0.187 68.737 68.868 0.093 0.000 0.912 264 T HN 0.240 nan 8.240 nan 0.000 0.484 265 Y N 2.441 122.797 120.300 0.093 0.000 2.425 265 Y HA 0.557 5.110 4.550 0.004 0.000 0.347 265 Y C 1.000 176.973 175.900 0.121 0.000 0.976 265 Y CA -0.325 57.828 58.100 0.088 0.000 1.190 265 Y CB 0.904 39.394 38.460 0.049 0.000 1.136 265 Y HN 0.841 nan 8.280 nan 0.000 0.517 266 G N 0.612 109.563 108.800 0.251 0.000 3.291 266 G HA2 0.118 4.080 3.960 0.004 0.000 0.173 266 G HA3 0.118 4.080 3.960 0.004 0.000 0.173 266 G C 0.684 175.726 174.900 0.238 0.000 1.099 266 G CA -0.346 44.901 45.100 0.245 0.000 0.794 266 G HN 0.336 nan 8.290 nan 0.000 0.651 267 T N 0.214 114.924 114.554 0.260 0.000 2.867 267 T HA 0.190 4.543 4.350 0.004 0.000 0.268 267 T C 1.073 175.921 174.700 0.247 0.000 1.057 267 T CA 1.506 63.756 62.100 0.249 0.000 1.136 267 T CB -0.311 68.715 68.868 0.263 0.000 0.874 267 T HN 0.679 nan 8.240 nan 0.000 0.466 268 G N -1.008 107.961 108.800 0.282 0.000 2.600 268 G HA2 0.504 4.467 3.960 0.004 0.000 0.303 268 G HA3 0.504 4.467 3.960 0.004 0.000 0.303 268 G C -1.073 173.815 174.900 -0.020 0.000 1.253 268 G CA -0.604 44.561 45.100 0.108 0.000 0.974 268 G HN 0.322 nan 8.290 nan 0.000 0.483 269 C N -0.415 118.715 119.300 -0.284 0.000 2.358 269 C HA 0.723 5.185 4.460 0.004 0.000 0.342 269 C C -0.969 173.666 174.990 -0.592 0.000 1.234 269 C CA -0.478 58.338 59.018 -0.336 0.000 1.969 269 C CB -0.195 27.302 27.740 -0.405 0.000 2.346 269 C HN 0.467 nan 8.230 nan 0.000 0.525 270 F N 2.353 122.206 119.950 -0.161 0.000 2.499 270 F HA 0.549 5.078 4.527 0.004 0.000 0.333 270 F C 0.123 175.848 175.800 -0.125 0.000 1.138 270 F CA -0.499 57.431 58.000 -0.117 0.000 0.945 270 F CB 0.940 39.900 39.000 -0.066 0.000 1.181 270 F HN 0.321 nan 8.300 nan 0.000 0.435 271 M N 4.961 124.564 119.600 0.005 0.000 2.205 271 M HA 0.603 5.085 4.480 0.004 0.000 0.344 271 M C -1.401 174.916 176.300 0.030 0.000 1.085 271 M CA -0.477 54.811 55.300 -0.020 0.000 1.001 271 M CB 1.435 33.992 32.600 -0.073 0.000 1.626 271 M HN 0.372 nan 8.290 nan 0.000 0.442 272 L N 3.688 124.932 121.223 0.036 0.000 2.408 272 L HA 0.662 5.004 4.340 0.004 0.000 0.268 272 L C -0.854 176.038 176.870 0.036 0.000 0.986 272 L CA -0.231 54.638 54.840 0.049 0.000 0.820 272 L CB 2.153 44.250 42.059 0.064 0.000 1.303 272 L HN 0.721 nan 8.230 nan 0.000 0.411 273 M N 3.164 122.786 119.600 0.037 0.000 2.243 273 M HA 0.412 4.895 4.480 0.004 0.000 0.324 273 M C -0.642 175.687 176.300 0.049 0.000 1.031 273 M CA -0.523 54.797 55.300 0.033 0.000 0.949 273 M CB 1.398 34.008 32.600 0.017 0.000 1.615 273 M HN 0.684 nan 8.290 nan 0.000 0.430 274 N N 2.443 121.174 118.700 0.052 0.000 2.483 274 N HA 0.040 4.782 4.740 0.004 0.000 0.264 274 N C -0.083 175.464 175.510 0.061 0.000 1.197 274 N CA 0.769 53.857 53.050 0.063 0.000 0.927 274 N CB 0.953 39.478 38.487 0.064 0.000 1.065 274 N HN 0.800 nan 8.380 nan 0.000 0.461 275 T N 0.558 115.162 114.554 0.082 0.000 3.252 275 T HA 0.391 4.743 4.350 0.004 0.000 0.286 275 T C 0.903 175.660 174.700 0.094 0.000 1.013 275 T CA 0.241 62.388 62.100 0.078 0.000 0.914 275 T CB -0.330 68.584 68.868 0.076 0.000 1.131 275 T HN 0.729 nan 8.240 nan 0.000 0.529 276 G N 2.490 111.345 108.800 0.092 0.000 2.547 276 G HA2 -0.276 3.687 3.960 0.004 0.000 0.271 276 G HA3 -0.276 3.687 3.960 0.004 0.000 0.271 276 G C 0.334 175.317 174.900 0.138 0.000 1.209 276 G CA 0.204 45.359 45.100 0.091 0.000 0.959 276 G HN 0.465 nan 8.290 nan 0.000 0.563 277 E N 1.003 121.281 120.200 0.131 0.000 2.489 277 E HA 0.116 4.468 4.350 0.004 0.000 0.193 277 E C 0.521 177.283 176.600 0.270 0.000 1.057 277 E CA 0.467 56.976 56.400 0.181 0.000 0.866 277 E CB 0.097 29.858 29.700 0.102 0.000 0.916 277 E HN 0.387 nan 8.360 nan 0.000 0.500 278 K N 0.745 121.254 120.400 0.183 0.000 2.270 278 K HA 0.527 4.849 4.320 0.004 0.000 0.255 278 K C -0.714 175.823 176.600 -0.104 0.000 0.936 278 K CA -0.659 55.640 56.287 0.019 0.000 0.809 278 K CB 2.117 34.612 32.500 -0.007 0.000 1.131 278 K HN -0.106 nan 8.250 nan 0.000 0.427 279 A N 2.347 124.887 122.820 -0.467 0.000 2.409 279 A HA 0.328 4.651 4.320 0.004 0.000 0.262 279 A C -0.126 177.361 177.584 -0.162 0.000 1.113 279 A CA -0.458 51.308 52.037 -0.451 0.000 0.790 279 A CB 0.223 18.847 19.000 -0.627 0.000 1.046 279 A HN 0.439 nan 8.150 nan 0.000 0.496 280 V N 3.743 123.612 119.914 -0.075 0.000 2.398 280 V HA 0.274 4.397 4.120 0.004 0.000 0.286 280 V C 0.478 176.555 176.094 -0.029 0.000 1.026 280 V CA -0.733 61.545 62.300 -0.038 0.000 0.868 280 V CB 1.248 33.066 31.823 -0.009 0.000 0.982 280 V HN 0.961 nan 8.190 nan 0.000 0.443 281 K N 2.321 122.703 120.400 -0.030 0.000 2.270 281 K HA 0.335 4.657 4.320 0.004 0.000 0.276 281 K C 0.154 176.751 176.600 -0.006 0.000 1.023 281 K CA -0.045 56.229 56.287 -0.021 0.000 0.955 281 K CB 0.862 33.343 32.500 -0.031 0.000 0.975 281 K HN 0.715 nan 8.250 nan 0.000 0.471 282 S N 2.701 118.403 115.700 0.004 0.000 2.438 282 S HA 0.136 4.608 4.470 0.004 0.000 0.293 282 S C 0.147 174.760 174.600 0.021 0.000 1.141 282 S CA -0.616 57.596 58.200 0.020 0.000 1.080 282 S CB 0.724 63.950 63.200 0.043 0.000 0.978 282 S HN 0.633 nan 8.310 nan 0.000 0.479 283 E N 3.503 123.716 120.200 0.022 0.000 2.481 283 E HA 0.149 4.501 4.350 0.004 0.000 0.198 283 E C -0.032 176.591 176.600 0.039 0.000 1.027 283 E CA -0.011 56.405 56.400 0.026 0.000 0.900 283 E CB 0.207 29.918 29.700 0.018 0.000 0.993 283 E HN 0.579 nan 8.360 nan 0.000 0.482 284 N N 0.190 118.917 118.700 0.044 0.000 2.241 284 N HA 0.104 4.846 4.740 0.004 0.000 0.238 284 N C 0.564 176.110 175.510 0.061 0.000 1.244 284 N CA 0.462 53.538 53.050 0.044 0.000 0.880 284 N CB 1.909 40.412 38.487 0.026 0.000 1.179 284 N HN 0.202 nan 8.380 nan 0.000 0.513 285 G N 1.061 109.928 108.800 0.112 0.000 2.131 285 G HA2 -0.194 3.768 3.960 0.004 0.000 0.201 285 G HA3 -0.194 3.768 3.960 0.004 0.000 0.201 285 G C -0.095 175.017 174.900 0.353 0.000 1.000 285 G CA -0.147 45.093 45.100 0.232 0.000 0.680 285 G HN 0.178 nan 8.290 nan 0.000 0.514 286 L N -0.669 120.689 121.223 0.224 0.000 2.421 286 L HA 0.765 5.108 4.340 0.004 0.000 0.267 286 L C 0.863 177.861 176.870 0.214 0.000 1.036 286 L CA -1.353 53.631 54.840 0.240 0.000 0.829 286 L CB 1.085 43.217 42.059 0.122 0.000 1.437 286 L HN -0.004 nan 8.230 nan 0.000 0.488 287 L N -0.188 121.159 121.223 0.207 0.000 2.325 287 L HA 0.479 4.821 4.340 0.004 0.000 0.278 287 L C -0.478 176.436 176.870 0.074 0.000 1.023 287 L CA -0.450 54.467 54.840 0.130 0.000 0.811 287 L CB 1.702 43.875 42.059 0.190 0.000 1.249 287 L HN 0.507 nan 8.230 nan 0.000 0.431 288 T N 0.725 115.293 114.554 0.022 0.000 2.771 288 T HA 0.495 4.847 4.350 0.004 0.000 0.281 288 T C -0.132 174.585 174.700 0.027 0.000 0.982 288 T CA -0.288 61.827 62.100 0.025 0.000 0.978 288 T CB 1.762 70.623 68.868 -0.011 0.000 0.930 288 T HN 0.668 nan 8.240 nan 0.000 0.447 289 T N 2.154 116.754 114.554 0.077 0.000 2.812 289 T HA 0.674 5.026 4.350 0.004 0.000 0.294 289 T C -0.946 173.815 174.700 0.102 0.000 1.159 289 T CA -0.699 61.443 62.100 0.068 0.000 1.008 289 T CB 0.826 69.722 68.868 0.046 0.000 1.289 289 T HN 0.449 nan 8.240 nan 0.000 0.514 290 I N 2.200 122.784 120.570 0.022 0.000 2.440 290 I HA 0.656 4.828 4.170 0.004 0.000 0.294 290 I C 0.485 176.553 176.117 -0.082 0.000 0.995 290 I CA -0.494 60.740 61.300 -0.109 0.000 1.306 290 I CB 1.380 39.298 38.000 -0.137 0.000 1.407 290 I HN 0.770 nan 8.210 nan 0.000 0.501 291 A N 4.777 127.519 122.820 -0.130 0.000 2.504 291 A HA 0.746 5.068 4.320 0.004 0.000 0.285 291 A C -1.476 176.057 177.584 -0.086 0.000 1.261 291 A CA -0.474 51.526 52.037 -0.062 0.000 0.741 291 A CB 1.317 20.320 19.000 0.004 0.000 1.327 291 A HN 0.711 nan 8.150 nan 0.000 0.441 292 C N 0.423 119.699 119.300 -0.041 0.000 2.329 292 C HA 0.741 5.203 4.460 0.004 0.000 0.329 292 C C 1.166 176.227 174.990 0.117 0.000 1.275 292 C CA -0.277 58.695 59.018 -0.076 0.000 1.726 292 C CB 0.279 27.763 27.740 -0.427 0.000 2.291 292 C HN 1.078 nan 8.230 nan 0.000 0.514 293 G N 2.796 111.652 108.800 0.092 0.000 2.557 293 G HA2 0.419 4.382 3.960 0.004 0.000 0.292 293 G HA3 0.419 4.382 3.960 0.004 0.000 0.292 293 G C -1.767 173.289 174.900 0.260 0.000 1.237 293 G CA -0.720 44.468 45.100 0.146 0.000 0.978 293 G HN 0.449 nan 8.290 nan 0.000 0.498 294 P HA -0.039 nan 4.420 nan 0.000 0.221 294 P C 1.507 178.923 177.300 0.194 0.000 1.145 294 P CA 1.925 65.115 63.100 0.150 0.000 0.795 294 P CB 0.227 31.960 31.700 0.054 0.000 0.775 295 T N -6.510 108.149 114.554 0.175 0.000 3.182 295 T HA 0.507 4.859 4.350 0.004 0.000 0.277 295 T C 1.144 175.929 174.700 0.142 0.000 1.013 295 T CA 0.143 62.336 62.100 0.155 0.000 0.900 295 T CB -0.340 68.585 68.868 0.094 0.000 1.098 295 T HN 0.186 nan 8.240 nan 0.000 0.543 296 G N 1.958 110.838 108.800 0.135 0.000 2.144 296 G HA2 -0.206 3.757 3.960 0.004 0.000 0.218 296 G HA3 -0.206 3.757 3.960 0.004 0.000 0.218 296 G C -0.177 174.725 174.900 0.003 0.000 0.988 296 G CA 0.020 45.117 45.100 -0.005 0.000 0.659 296 G HN 0.963 nan 8.290 nan 0.000 0.522 297 E N 0.985 121.204 120.200 0.033 0.000 2.318 297 E HA 0.494 4.846 4.350 0.004 0.000 0.265 297 E C 0.438 177.025 176.600 -0.022 0.000 1.069 297 E CA -0.614 55.800 56.400 0.023 0.000 0.893 297 E CB 1.672 31.389 29.700 0.028 0.000 1.076 297 E HN 0.354 nan 8.360 nan 0.000 0.414 298 V N 3.206 123.083 119.914 -0.062 0.000 2.539 298 V HA -0.076 4.046 4.120 0.004 0.000 0.300 298 V C 0.519 176.486 176.094 -0.213 0.000 1.019 298 V CA 0.773 62.950 62.300 -0.207 0.000 1.160 298 V CB -1.080 30.519 31.823 -0.373 0.000 0.901 298 V HN 0.649 nan 8.190 nan 0.000 0.481 299 N N 2.657 121.197 118.700 -0.265 0.000 2.966 299 N HA 0.657 5.400 4.740 0.004 0.000 0.314 299 N C -1.646 173.586 175.510 -0.464 0.000 1.397 299 N CA -0.800 52.117 53.050 -0.221 0.000 0.776 299 N CB 2.049 40.517 38.487 -0.033 0.000 1.576 299 N HN 0.489 nan 8.380 nan 0.000 0.592 300 Y N -0.052 120.244 120.300 -0.006 0.000 2.602 300 Y HA 0.741 5.294 4.550 0.004 0.000 0.342 300 Y C -0.266 175.636 175.900 0.005 0.000 1.029 300 Y CA -0.649 57.442 58.100 -0.015 0.000 1.080 300 Y CB 2.046 40.490 38.460 -0.028 0.000 1.284 300 Y HN 0.542 nan 8.280 nan 0.000 0.485 301 A N 1.229 124.156 122.820 0.178 0.000 2.609 301 A HA 0.808 5.130 4.320 0.004 0.000 0.291 301 A C -2.074 175.567 177.584 0.096 0.000 1.096 301 A CA -0.761 51.342 52.037 0.109 0.000 0.684 301 A CB 1.270 20.318 19.000 0.080 0.000 1.282 301 A HN 0.680 nan 8.150 nan 0.000 0.412 302 L N 0.831 122.097 121.223 0.072 0.000 2.322 302 L HA 0.705 5.048 4.340 0.004 0.000 0.279 302 L C 0.125 177.037 176.870 0.070 0.000 1.036 302 L CA -0.246 54.633 54.840 0.064 0.000 0.807 302 L CB 1.727 43.814 42.059 0.046 0.000 1.226 302 L HN 0.892 nan 8.230 nan 0.000 0.433 303 E N 1.315 121.570 120.200 0.091 0.000 2.308 303 E HA 0.669 5.021 4.350 0.004 0.000 0.275 303 E C -1.303 175.373 176.600 0.126 0.000 0.890 303 E CA -0.683 55.783 56.400 0.111 0.000 0.754 303 E CB 2.360 32.150 29.700 0.150 0.000 1.207 303 E HN 0.664 nan 8.360 nan 0.000 0.426 304 G N 1.416 110.256 108.800 0.067 0.000 2.638 304 G HA2 0.695 4.657 3.960 0.004 0.000 0.302 304 G HA3 0.695 4.657 3.960 0.004 0.000 0.302 304 G C -1.473 173.349 174.900 -0.130 0.000 1.365 304 G CA -0.368 44.733 45.100 0.002 0.000 0.987 304 G HN 0.528 nan 8.290 nan 0.000 0.495 305 A N 1.010 123.645 122.820 -0.308 0.000 2.350 305 A HA 0.758 5.080 4.320 0.004 0.000 0.324 305 A C -0.582 176.434 177.584 -0.947 0.000 1.118 305 A CA -0.586 51.038 52.037 -0.688 0.000 0.783 305 A CB 1.877 20.392 19.000 -0.808 0.000 1.236 305 A HN 1.009 nan 8.150 nan 0.000 0.457 306 V N 3.496 122.944 119.914 -0.777 0.000 2.333 306 V HA 0.200 4.323 4.120 0.004 0.000 0.274 306 V C 0.307 176.107 176.094 -0.490 0.000 1.028 306 V CA 0.008 61.965 62.300 -0.572 0.000 0.851 306 V CB 0.247 31.884 31.823 -0.311 0.000 1.000 306 V HN 0.887 nan 8.190 nan 0.000 0.456 307 F N 2.990 122.808 119.950 -0.220 0.000 2.234 307 F HA 0.173 4.703 4.527 0.005 0.000 0.296 307 F C 1.332 177.107 175.800 -0.041 0.000 1.089 307 F CA 0.676 58.596 58.000 -0.133 0.000 1.343 307 F CB 0.032 38.970 39.000 -0.103 0.000 1.040 307 F HN 0.288 nan 8.300 nan 0.000 0.498 308 M N 0.068 119.733 119.600 0.110 0.000 2.208 308 M HA 0.438 4.920 4.480 0.004 0.000 0.352 308 M C 0.356 176.695 176.300 0.065 0.000 1.137 308 M CA -0.261 55.094 55.300 0.091 0.000 1.091 308 M CB 0.309 32.906 32.600 -0.004 0.000 1.309 308 M HN 0.116 nan 8.290 nan 0.000 0.408 309 A N 2.364 125.248 122.820 0.106 0.000 2.336 309 A HA 0.611 4.934 4.320 0.004 0.000 0.212 309 A C 1.655 179.342 177.584 0.172 0.000 2.317 309 A CA 0.657 52.764 52.037 0.117 0.000 1.564 309 A CB -1.129 17.926 19.000 0.091 0.000 1.096 309 A HN 0.668 nan 8.150 nan 0.000 0.441 310 G N 0.079 108.993 108.800 0.190 0.000 2.517 310 G HA2 -0.033 3.930 3.960 0.004 0.000 0.222 310 G HA3 -0.033 3.930 3.960 0.004 0.000 0.222 310 G C 1.510 176.537 174.900 0.211 0.000 1.109 310 G CA 1.811 47.029 45.100 0.197 0.000 0.746 310 G HN 1.050 nan 8.290 nan 0.000 0.576 311 A N 1.039 123.990 122.820 0.219 0.000 2.070 311 A HA 0.024 4.347 4.320 0.004 0.000 0.220 311 A C 2.673 180.461 177.584 0.339 0.000 1.159 311 A CA 2.259 54.443 52.037 0.245 0.000 0.656 311 A CB -0.489 18.650 19.000 0.231 0.000 0.800 311 A HN 0.760 nan 8.150 nan 0.000 0.453 312 S N -0.690 115.219 115.700 0.349 0.000 2.461 312 S HA -0.006 4.467 4.470 0.004 0.000 0.228 312 S C 1.640 176.548 174.600 0.513 0.000 1.005 312 S CA 0.896 59.400 58.200 0.506 0.000 0.942 312 S CB -0.294 63.089 63.200 0.304 0.000 0.776 312 S HN 0.294 nan 8.310 nan 0.000 0.514 313 I N 2.429 123.201 120.570 0.337 0.000 2.406 313 I HA -0.036 4.136 4.170 0.004 0.000 0.249 313 I C 2.817 179.070 176.117 0.226 0.000 1.122 313 I CA 1.088 62.543 61.300 0.259 0.000 1.431 313 I CB -1.592 36.526 38.000 0.196 0.000 1.087 313 I HN 0.519 nan 8.210 nan 0.000 0.424 314 Q N -0.115 119.824 119.800 0.231 0.000 2.226 314 Q HA -0.269 4.074 4.340 0.004 0.000 0.204 314 Q C 2.297 178.413 176.000 0.193 0.000 0.975 314 Q CA 1.877 57.788 55.803 0.181 0.000 0.866 314 Q CB -0.340 28.497 28.738 0.166 0.000 0.915 314 Q HN 0.561 nan 8.270 nan 0.000 0.440 315 W N 0.678 122.012 121.300 0.057 0.000 2.453 315 W HA -0.017 4.645 4.660 0.003 0.000 0.289 315 W C 1.353 177.875 176.519 0.005 0.000 1.215 315 W CA 0.893 58.233 57.345 -0.007 0.000 1.297 315 W CB -0.168 29.270 29.460 -0.035 0.000 1.113 315 W HN 0.104 nan 8.180 nan 0.000 0.551 316 L N 0.549 121.717 121.223 -0.091 0.000 2.141 316 L HA -0.134 4.209 4.340 0.004 0.000 0.209 316 L C 2.839 179.567 176.870 -0.237 0.000 1.094 316 L CA 1.579 56.222 54.840 -0.328 0.000 0.763 316 L CB -0.801 41.219 42.059 -0.066 0.000 0.908 316 L HN 0.002 nan 8.230 nan 0.000 0.437 317 R N 0.064 120.512 120.500 -0.087 0.000 2.055 317 R HA -0.122 4.221 4.340 0.004 0.000 0.226 317 R C 1.655 177.906 176.300 -0.082 0.000 1.135 317 R CA 1.738 57.810 56.100 -0.047 0.000 0.959 317 R CB 0.032 30.346 30.300 0.023 0.000 0.854 317 R HN 0.252 nan 8.270 nan 0.000 0.431 318 D N -0.120 120.238 120.400 -0.070 0.000 2.216 318 D HA -0.052 4.590 4.640 0.004 0.000 0.208 318 D C 1.579 177.814 176.300 -0.109 0.000 0.960 318 D CA 0.841 54.805 54.000 -0.059 0.000 0.861 318 D CB 0.197 40.992 40.800 -0.008 0.000 0.985 318 D HN 0.224 nan 8.370 nan 0.000 0.493 319 E N -0.543 119.535 120.200 -0.203 0.000 2.340 319 E HA 0.153 4.505 4.350 0.004 0.000 0.198 319 E C 1.600 177.993 176.600 -0.346 0.000 0.961 319 E CA 0.375 56.634 56.400 -0.236 0.000 0.905 319 E CB 0.456 30.043 29.700 -0.188 0.000 0.884 319 E HN 0.242 nan 8.360 nan 0.000 0.491 320 M N 0.194 119.496 119.600 -0.497 0.000 2.306 320 M HA 0.140 4.622 4.480 0.004 0.000 0.292 320 M C -0.180 175.943 176.300 -0.295 0.000 1.018 320 M CA 0.141 55.175 55.300 -0.445 0.000 1.007 320 M CB 0.469 32.659 32.600 -0.683 0.000 1.510 320 M HN -0.208 nan 8.290 nan 0.000 0.537 321 K N 1.447 121.704 120.400 -0.239 0.000 3.078 321 K HA -0.165 4.158 4.320 0.004 0.000 0.261 321 K C 0.618 177.115 176.600 -0.172 0.000 0.947 321 K CA 0.559 56.751 56.287 -0.158 0.000 0.702 321 K CB -2.652 29.775 32.500 -0.122 0.000 1.318 321 K HN 0.455 nan 8.250 nan 0.000 0.473 322 L N -0.500 120.593 121.223 -0.216 0.000 2.554 322 L HA 0.266 4.608 4.340 0.004 0.000 0.225 322 L C 1.276 177.975 176.870 -0.286 0.000 1.104 322 L CA 0.116 54.797 54.840 -0.265 0.000 0.866 322 L CB 0.141 42.026 42.059 -0.290 0.000 1.047 322 L HN 0.395 nan 8.230 nan 0.000 0.468 323 I N -3.547 116.955 120.570 -0.113 0.000 3.279 323 I HA 0.597 4.769 4.170 0.004 0.000 0.315 323 I C -1.429 174.759 176.117 0.119 0.000 1.187 323 I CA -0.887 60.464 61.300 0.084 0.000 0.953 323 I CB 2.303 40.408 38.000 0.175 0.000 1.279 323 I HN -0.060 nan 8.210 nan 0.000 0.465 324 N N -0.684 118.145 118.700 0.215 0.000 3.277 324 N HA 0.279 5.022 4.740 0.004 0.000 0.278 324 N C -0.561 175.008 175.510 0.099 0.000 1.544 324 N CA -0.597 52.532 53.050 0.131 0.000 0.869 324 N CB 0.520 39.079 38.487 0.119 0.000 1.584 324 N HN 0.621 nan 8.380 nan 0.000 0.564 325 D N -0.411 120.014 120.400 0.042 0.000 2.219 325 D HA -0.067 4.575 4.640 0.004 0.000 0.205 325 D C 1.411 177.664 176.300 -0.078 0.000 0.970 325 D CA 1.678 55.675 54.000 -0.004 0.000 0.851 325 D CB -0.125 40.669 40.800 -0.009 0.000 0.943 325 D HN 0.621 nan 8.370 nan 0.000 0.488 326 A N 0.338 123.090 122.820 -0.113 0.000 1.874 326 A HA -0.071 4.252 4.320 0.004 0.000 0.214 326 A C 0.449 177.615 177.584 -0.697 0.000 1.189 326 A CA 0.710 52.524 52.037 -0.373 0.000 0.615 326 A CB -0.326 18.490 19.000 -0.306 0.000 0.830 326 A HN 0.167 nan 8.150 nan 0.000 0.443 327 Y N 1.364 121.566 120.300 -0.164 0.000 2.712 327 Y HA 0.379 4.931 4.550 0.004 0.000 0.328 327 Y C -0.320 175.604 175.900 0.039 0.000 0.995 327 Y CA -1.744 56.154 58.100 -0.337 0.000 1.283 327 Y CB 0.613 38.867 38.460 -0.343 0.000 1.092 327 Y HN 0.439 nan 8.280 nan 0.000 0.519 328 D N -0.912 119.527 120.400 0.066 0.000 2.466 328 D HA 0.140 4.782 4.640 0.004 0.000 0.262 328 D C 1.332 177.799 176.300 0.278 0.000 1.177 328 D CA -0.310 53.794 54.000 0.172 0.000 1.035 328 D CB 0.747 41.591 40.800 0.073 0.000 1.105 328 D HN 0.313 nan 8.370 nan 0.000 0.551 329 S N -0.904 114.928 115.700 0.219 0.000 2.368 329 S HA -0.276 4.196 4.470 0.004 0.000 0.225 329 S C 1.692 176.369 174.600 0.129 0.000 1.030 329 S CA 1.506 59.832 58.200 0.210 0.000 0.999 329 S CB -0.714 62.579 63.200 0.155 0.000 0.844 329 S HN 0.670 nan 8.310 nan 0.000 0.459 330 E N 0.050 120.307 120.200 0.094 0.000 2.077 330 E HA -0.229 4.124 4.350 0.004 0.000 0.193 330 E C 1.956 178.527 176.600 -0.047 0.000 0.989 330 E CA 1.263 57.678 56.400 0.026 0.000 0.800 330 E CB -0.458 29.292 29.700 0.084 0.000 0.746 330 E HN 0.708 nan 8.360 nan 0.000 0.452 331 Y N 0.194 120.418 120.300 -0.126 0.000 2.069 331 Y HA -0.305 4.247 4.550 0.004 0.000 0.278 331 Y C 1.698 177.416 175.900 -0.304 0.000 1.175 331 Y CA 2.347 60.292 58.100 -0.258 0.000 1.134 331 Y CB -0.559 37.666 38.460 -0.391 0.000 0.965 331 Y HN 0.089 nan 8.280 nan 0.000 0.498 332 F N -0.607 119.257 119.950 -0.144 0.000 2.234 332 F HA 0.023 4.553 4.527 0.004 0.000 0.296 332 F C 2.588 178.202 175.800 -0.309 0.000 1.089 332 F CA 0.691 58.542 58.000 -0.248 0.000 1.343 332 F CB -0.819 38.144 39.000 -0.062 0.000 1.040 332 F HN 0.121 nan 8.300 nan 0.000 0.498 333 A N 0.072 122.801 122.820 -0.151 0.000 1.978 333 A HA -0.212 4.110 4.320 0.004 0.000 0.220 333 A C 2.097 179.382 177.584 -0.498 0.000 1.170 333 A CA 2.143 53.946 52.037 -0.390 0.000 0.636 333 A CB -1.435 17.159 19.000 -0.677 0.000 0.810 333 A HN 0.401 nan 8.150 nan 0.000 0.448 334 T N -3.057 111.234 114.554 -0.439 0.000 3.129 334 T HA 0.161 4.513 4.350 0.004 0.000 0.251 334 T C 1.286 175.838 174.700 -0.247 0.000 1.117 334 T CA 0.797 62.699 62.100 -0.330 0.000 1.034 334 T CB -0.099 68.638 68.868 -0.219 0.000 0.968 334 T HN 0.496 nan 8.240 nan 0.000 0.526 335 K N 1.051 121.287 120.400 -0.273 0.000 2.366 335 K HA 0.167 4.489 4.320 0.004 0.000 0.198 335 K C 0.758 177.263 176.600 -0.158 0.000 1.044 335 K CA 0.317 56.473 56.287 -0.218 0.000 0.973 335 K CB 0.158 32.526 32.500 -0.220 0.000 0.767 335 K HN 0.529 nan 8.250 nan 0.000 0.475 336 V N -2.024 117.793 119.914 -0.162 0.000 2.914 336 V HA 0.259 4.381 4.120 0.004 0.000 0.314 336 V C 0.202 176.275 176.094 -0.036 0.000 1.084 336 V CA -0.984 61.258 62.300 -0.096 0.000 0.963 336 V CB 2.075 33.807 31.823 -0.151 0.000 1.025 336 V HN -0.144 nan 8.190 nan 0.000 0.432 337 Q N 1.977 121.794 119.800 0.029 0.000 2.360 337 Q HA 0.227 4.570 4.340 0.004 0.000 0.202 337 Q C 0.048 176.101 176.000 0.087 0.000 0.915 337 Q CA 0.706 56.543 55.803 0.056 0.000 0.943 337 Q CB -0.119 28.655 28.738 0.061 0.000 1.064 337 Q HN 1.087 nan 8.270 nan 0.000 0.511 338 N N -2.629 116.127 118.700 0.093 0.000 3.339 338 N HA 0.046 4.788 4.740 0.004 0.000 0.275 338 N C -0.117 175.479 175.510 0.143 0.000 1.514 338 N CA -0.092 53.019 53.050 0.102 0.000 0.879 338 N CB 0.063 38.608 38.487 0.097 0.000 1.557 338 N HN -0.167 nan 8.380 nan 0.000 0.524 339 T N -3.664 110.931 114.554 0.068 0.000 3.145 339 T HA 0.213 4.566 4.350 0.004 0.000 0.255 339 T C 0.503 175.122 174.700 -0.135 0.000 1.039 339 T CA 0.270 62.404 62.100 0.057 0.000 0.928 339 T CB -0.844 68.002 68.868 -0.038 0.000 1.029 339 T HN 0.728 nan 8.240 nan 0.000 0.554 340 N N 1.091 119.687 118.700 -0.174 0.000 2.708 340 N HA -0.204 4.538 4.740 0.004 0.000 0.251 340 N C 1.042 176.456 175.510 -0.161 0.000 1.123 340 N CA 1.586 54.464 53.050 -0.287 0.000 0.739 340 N CB -1.524 36.504 38.487 -0.766 0.000 1.113 340 N HN 1.177 nan 8.380 nan 0.000 0.561 341 G N -3.384 105.353 108.800 -0.104 0.000 2.179 341 G HA2 -0.229 3.734 3.960 0.004 0.000 0.220 341 G HA3 -0.229 3.734 3.960 0.004 0.000 0.220 341 G C -0.032 174.833 174.900 -0.057 0.000 0.990 341 G CA 0.082 45.156 45.100 -0.045 0.000 0.646 341 G HN 0.641 nan 8.290 nan 0.000 0.517 342 V N 0.766 120.614 119.914 -0.110 0.000 2.649 342 V HA 0.627 4.749 4.120 0.004 0.000 0.292 342 V C 0.053 176.057 176.094 -0.151 0.000 1.055 342 V CA -0.232 62.054 62.300 -0.024 0.000 1.023 342 V CB 0.947 32.778 31.823 0.013 0.000 0.992 342 V HN 0.246 nan 8.190 nan 0.000 0.480 343 Y N 2.022 122.424 120.300 0.170 0.000 2.425 343 Y HA 0.622 5.175 4.550 0.004 0.000 0.344 343 Y C -0.166 175.879 175.900 0.242 0.000 0.969 343 Y CA -0.906 57.329 58.100 0.226 0.000 1.052 343 Y CB 2.235 40.782 38.460 0.145 0.000 1.215 343 Y HN 0.307 nan 8.280 nan 0.000 0.451 344 V N 4.241 124.406 119.914 0.418 0.000 2.378 344 V HA 0.319 4.441 4.120 0.004 0.000 0.288 344 V C -0.678 175.602 176.094 0.311 0.000 1.016 344 V CA -0.873 61.598 62.300 0.286 0.000 0.840 344 V CB 1.397 33.370 31.823 0.251 0.000 0.994 344 V HN 0.550 nan 8.190 nan 0.000 0.431 345 V N 8.224 128.202 119.914 0.106 0.000 2.270 345 V HA 0.279 4.402 4.120 0.004 0.000 0.263 345 V C -1.740 174.232 176.094 -0.202 0.000 1.066 345 V CA -1.281 61.005 62.300 -0.023 0.000 0.857 345 V CB 1.341 33.035 31.823 -0.216 0.000 1.099 345 V HN 0.756 nan 8.190 nan 0.000 0.476 346 P HA 0.237 nan 4.420 nan 0.000 0.212 346 P C 0.245 176.991 177.300 -0.924 0.000 1.816 346 P CA -0.109 62.460 63.100 -0.885 0.000 0.944 346 P CB 0.616 31.930 31.700 -0.643 0.000 1.896 347 A N 0.560 123.029 122.820 -0.585 0.000 3.197 347 A HA 0.260 4.582 4.320 0.004 0.000 0.263 347 A C 1.089 178.557 177.584 -0.193 0.000 1.524 347 A CA -0.636 51.227 52.037 -0.290 0.000 1.176 347 A CB -1.544 17.358 19.000 -0.163 0.000 1.096 347 A HN 0.234 nan 8.150 nan 0.000 0.655 348 F N 0.081 119.955 119.950 -0.126 0.000 2.202 348 F HA -0.160 4.370 4.527 0.005 0.000 0.301 348 F C 2.391 178.130 175.800 -0.102 0.000 1.082 348 F CA 1.474 59.375 58.000 -0.165 0.000 1.313 348 F CB 0.177 39.045 39.000 -0.219 0.000 1.024 348 F HN 0.483 nan 8.300 nan 0.000 0.495 349 T N -2.196 112.416 114.554 0.096 0.000 3.228 349 T HA 0.605 4.957 4.350 0.004 0.000 0.278 349 T C 0.512 175.226 174.700 0.024 0.000 1.014 349 T CA 0.051 62.173 62.100 0.036 0.000 0.904 349 T CB 0.088 68.956 68.868 0.000 0.000 1.110 349 T HN 0.474 nan 8.240 nan 0.000 0.541 350 G N 1.343 110.158 108.800 0.026 0.000 2.660 350 G HA2 -0.029 3.933 3.960 0.004 0.000 0.247 350 G HA3 -0.029 3.933 3.960 0.004 0.000 0.247 350 G C -1.163 173.758 174.900 0.035 0.000 1.328 350 G CA -0.768 44.348 45.100 0.027 0.000 0.884 350 G HN 0.594 nan 8.290 nan 0.000 0.531 351 L N 1.280 122.532 121.223 0.047 0.000 2.333 351 L HA 0.659 5.001 4.340 0.004 0.000 0.280 351 L C 1.447 178.307 176.870 -0.018 0.000 1.004 351 L CA -0.212 54.649 54.840 0.034 0.000 0.820 351 L CB 1.554 43.638 42.059 0.042 0.000 1.247 351 L HN 1.089 nan 8.230 nan 0.000 0.416 352 G N 1.652 110.326 108.800 -0.209 0.000 2.514 352 G HA2 0.473 4.436 3.960 0.004 0.000 0.245 352 G HA3 0.473 4.436 3.960 0.004 0.000 0.245 352 G C 0.034 174.271 174.900 -1.104 0.000 1.488 352 G CA -0.106 44.529 45.100 -0.775 0.000 1.063 352 G HN 0.747 nan 8.290 nan 0.000 0.557 353 A N 0.458 122.361 122.820 -1.529 0.000 2.561 353 A HA 0.403 4.725 4.320 0.004 0.000 0.234 353 A C -1.208 176.009 177.584 -0.612 0.000 1.055 353 A CA -0.216 51.230 52.037 -0.986 0.000 0.756 353 A CB 0.195 18.915 19.000 -0.466 0.000 0.986 353 A HN 0.406 nan 8.150 nan 0.000 0.505 354 P HA 0.142 nan 4.420 nan 0.000 0.263 354 P C -0.138 176.920 177.300 -0.404 0.000 1.448 354 P CA 0.484 63.297 63.100 -0.479 0.000 0.983 354 P CB 0.041 31.511 31.700 -0.383 0.000 1.481 355 Y N -1.837 118.371 120.300 -0.154 0.000 2.301 355 Y HA 0.161 4.713 4.550 0.004 0.000 0.295 355 Y C 0.669 176.692 175.900 0.206 0.000 1.126 355 Y CA 0.181 58.300 58.100 0.031 0.000 1.154 355 Y CB -0.865 37.587 38.460 -0.014 0.000 1.075 355 Y HN -0.136 nan 8.280 nan 0.000 0.534 356 W N 1.558 122.995 121.300 0.230 0.000 5.324 356 W HA -0.213 4.449 4.660 0.003 0.000 0.404 356 W C -0.651 175.971 176.519 0.172 0.000 1.566 356 W CA 0.335 57.791 57.345 0.186 0.000 0.927 356 W CB -1.311 28.249 29.460 0.167 0.000 2.757 356 W HN 0.053 nan 8.180 nan 0.000 1.382 357 D N 0.875 121.450 120.400 0.292 0.000 2.454 357 D HA 0.272 4.915 4.640 0.004 0.000 0.225 357 D C -0.820 175.549 176.300 0.114 0.000 1.081 357 D CA -2.276 51.856 54.000 0.220 0.000 0.864 357 D CB 1.246 42.156 40.800 0.183 0.000 1.040 357 D HN -0.087 nan 8.370 nan 0.000 0.517 358 P HA -0.041 nan 4.420 nan 0.000 0.241 358 P C 0.490 177.590 177.300 -0.334 0.000 1.191 358 P CA 0.480 63.452 63.100 -0.214 0.000 0.771 358 P CB 0.047 31.509 31.700 -0.397 0.000 0.929 359 Y N -0.155 120.222 120.300 0.128 0.000 2.457 359 Y HA 0.379 4.931 4.550 0.003 0.000 0.263 359 Y C 1.501 177.504 175.900 0.173 0.000 1.164 359 Y CA -0.570 57.623 58.100 0.155 0.000 1.274 359 Y CB -0.162 38.417 38.460 0.198 0.000 1.097 359 Y HN -0.110 nan 8.280 nan 0.000 0.523 360 A N 1.250 124.196 122.820 0.210 0.000 2.388 360 A HA 0.581 4.903 4.320 0.004 0.000 0.257 360 A C 0.184 177.841 177.584 0.120 0.000 1.095 360 A CA -0.398 51.731 52.037 0.153 0.000 0.791 360 A CB 0.408 19.431 19.000 0.039 0.000 1.029 360 A HN 0.137 nan 8.150 nan 0.000 0.489 361 R N 0.725 121.281 120.500 0.094 0.000 2.912 361 R HA 0.573 4.916 4.340 0.004 0.000 0.262 361 R C 0.445 176.655 176.300 -0.149 0.000 1.057 361 R CA -0.303 55.791 56.100 -0.011 0.000 0.981 361 R CB 1.191 31.480 30.300 -0.019 0.000 1.201 361 R HN 0.885 nan 8.270 nan 0.000 0.484 362 G N -0.241 108.466 108.800 -0.154 0.000 2.491 362 G HA2 0.475 4.437 3.960 0.004 0.000 0.242 362 G HA3 0.475 4.437 3.960 0.004 0.000 0.242 362 G C -0.822 173.903 174.900 -0.291 0.000 1.266 362 G CA 0.178 45.131 45.100 -0.246 0.000 0.844 362 G HN 0.594 nan 8.290 nan 0.000 0.571 363 A N 0.906 123.547 122.820 -0.298 0.000 2.606 363 A HA 0.746 5.069 4.320 0.004 0.000 0.293 363 A C -0.984 176.350 177.584 -0.417 0.000 1.082 363 A CA -0.643 51.121 52.037 -0.455 0.000 0.685 363 A CB 1.257 19.901 19.000 -0.593 0.000 1.284 363 A HN 0.709 nan 8.150 nan 0.000 0.408 364 I N 0.663 120.882 120.570 -0.584 0.000 2.498 364 I HA 0.590 4.763 4.170 0.004 0.000 0.290 364 I C -1.400 174.386 176.117 -0.552 0.000 1.032 364 I CA -0.271 60.832 61.300 -0.328 0.000 1.073 364 I CB 1.868 39.808 38.000 -0.099 0.000 1.251 364 I HN 0.580 nan 8.210 nan 0.000 0.426 365 F N 1.924 121.884 119.950 0.016 0.000 2.593 365 F HA 0.681 5.211 4.527 0.004 0.000 0.320 365 F C 0.976 176.812 175.800 0.060 0.000 1.060 365 F CA -0.686 57.323 58.000 0.015 0.000 0.940 365 F CB 2.070 41.060 39.000 -0.017 0.000 1.268 365 F HN 0.635 nan 8.300 nan 0.000 0.475 366 G N 1.371 110.313 108.800 0.236 0.000 2.130 366 G HA2 -0.228 3.734 3.960 0.004 0.000 0.216 366 G HA3 -0.228 3.734 3.960 0.004 0.000 0.216 366 G C -0.445 174.500 174.900 0.075 0.000 0.999 366 G CA -0.646 44.545 45.100 0.151 0.000 0.686 366 G HN 0.541 nan 8.290 nan 0.000 0.515 367 L N 1.526 122.783 121.223 0.057 0.000 2.416 367 L HA 0.575 4.918 4.340 0.004 0.000 0.272 367 L C 1.179 178.057 176.870 0.014 0.000 1.161 367 L CA 0.681 55.534 54.840 0.022 0.000 0.845 367 L CB 0.827 42.892 42.059 0.010 0.000 1.119 367 L HN 0.484 nan 8.230 nan 0.000 0.464 368 T N -1.125 113.429 114.554 -0.000 0.000 2.838 368 T HA 0.386 4.738 4.350 0.004 0.000 0.292 368 T C 0.731 175.431 174.700 -0.001 0.000 1.113 368 T CA -0.999 61.100 62.100 -0.001 0.000 1.008 368 T CB 1.597 70.461 68.868 -0.007 0.000 1.259 368 T HN 0.477 nan 8.240 nan 0.000 0.520 369 R N -0.137 120.364 120.500 0.003 0.000 2.189 369 R HA 0.099 4.441 4.340 0.004 0.000 0.223 369 R C 2.109 178.417 176.300 0.013 0.000 1.092 369 R CA 1.059 57.164 56.100 0.007 0.000 0.989 369 R CB -0.479 29.826 30.300 0.007 0.000 0.876 369 R HN 0.831 nan 8.270 nan 0.000 0.457 370 G N 0.452 109.256 108.800 0.006 0.000 3.088 370 G HA2 0.077 4.039 3.960 0.004 0.000 0.212 370 G HA3 0.077 4.039 3.960 0.004 0.000 0.212 370 G C 0.219 175.136 174.900 0.029 0.000 1.173 370 G CA -0.189 44.922 45.100 0.018 0.000 0.779 370 G HN -0.025 nan 8.290 nan 0.000 0.540 371 V N 1.912 121.837 119.914 0.019 0.000 2.432 371 V HA 0.304 4.426 4.120 0.004 0.000 0.275 371 V C -0.008 176.185 176.094 0.165 0.000 1.043 371 V CA -0.857 61.481 62.300 0.065 0.000 0.925 371 V CB 0.852 32.673 31.823 -0.004 0.000 0.985 371 V HN 0.578 nan 8.190 nan 0.000 0.466 372 N N 4.323 123.230 118.700 0.345 0.000 2.815 372 N HA 0.635 5.378 4.740 0.004 0.000 0.315 372 N C 0.823 176.356 175.510 0.038 0.000 1.320 372 N CA -0.215 52.901 53.050 0.111 0.000 0.846 372 N CB 1.298 39.794 38.487 0.016 0.000 1.344 372 N HN 0.415 nan 8.380 nan 0.000 0.593 373 A N -0.228 122.556 122.820 -0.061 0.000 1.933 373 A HA -0.168 4.155 4.320 0.004 0.000 0.218 373 A C 1.572 179.077 177.584 -0.132 0.000 1.175 373 A CA 1.281 53.253 52.037 -0.109 0.000 0.628 373 A CB -1.007 17.883 19.000 -0.184 0.000 0.814 373 A HN 0.705 nan 8.150 nan 0.000 0.444 374 N N -0.242 118.349 118.700 -0.182 0.000 2.166 374 N HA -0.153 4.589 4.740 0.004 0.000 0.186 374 N C 1.430 176.841 175.510 -0.165 0.000 1.019 374 N CA 1.730 54.666 53.050 -0.189 0.000 0.856 374 N CB -0.676 37.659 38.487 -0.253 0.000 0.993 374 N HN 0.787 nan 8.380 nan 0.000 0.426 375 H N 0.170 119.210 119.070 -0.049 0.000 2.353 375 H HA 0.056 4.614 4.556 0.004 0.000 0.300 375 H C 1.796 177.109 175.328 -0.026 0.000 1.090 375 H CA 0.735 56.758 56.048 -0.042 0.000 1.327 375 H CB 0.222 29.967 29.762 -0.028 0.000 1.383 375 H HN 0.095 nan 8.280 nan 0.000 0.508 376 I N 0.472 121.104 120.570 0.103 0.000 2.233 376 I HA -0.199 3.973 4.170 0.004 0.000 0.243 376 I C 2.276 178.440 176.117 0.078 0.000 1.093 376 I CA 1.240 62.592 61.300 0.086 0.000 1.380 376 I CB -0.820 37.214 38.000 0.057 0.000 1.067 376 I HN 0.298 nan 8.210 nan 0.000 0.413 377 I N 0.503 121.087 120.570 0.023 0.000 2.163 377 I HA -0.326 3.847 4.170 0.004 0.000 0.243 377 I C 2.836 178.973 176.117 0.032 0.000 1.085 377 I CA 1.325 62.644 61.300 0.032 0.000 1.347 377 I CB -0.452 37.547 38.000 -0.001 0.000 1.044 377 I HN 0.187 nan 8.210 nan 0.000 0.408 378 R N 1.132 121.614 120.500 -0.030 0.000 2.103 378 R HA -0.228 4.115 4.340 0.004 0.000 0.242 378 R C 2.319 178.623 176.300 0.006 0.000 1.142 378 R CA 1.854 57.900 56.100 -0.090 0.000 0.960 378 R CB -0.299 29.910 30.300 -0.152 0.000 0.858 378 R HN 0.397 nan 8.270 nan 0.000 0.439 379 A N -0.460 122.392 122.820 0.054 0.000 1.969 379 A HA -0.096 4.227 4.320 0.004 0.000 0.218 379 A C 2.096 179.789 177.584 0.181 0.000 1.169 379 A CA 1.830 53.930 52.037 0.105 0.000 0.635 379 A CB -0.596 18.474 19.000 0.117 0.000 0.810 379 A HN 0.464 nan 8.150 nan 0.000 0.445 380 T N 0.336 114.999 114.554 0.181 0.000 2.821 380 T HA -0.035 4.317 4.350 0.004 0.000 0.267 380 T C 1.788 176.603 174.700 0.191 0.000 1.046 380 T CA 1.287 63.523 62.100 0.225 0.000 1.139 380 T CB -0.300 68.736 68.868 0.280 0.000 0.871 380 T HN 0.357 nan 8.240 nan 0.000 0.454 381 L N 0.681 121.999 121.223 0.159 0.000 2.056 381 L HA -0.066 4.277 4.340 0.004 0.000 0.207 381 L C 2.759 179.698 176.870 0.116 0.000 1.078 381 L CA 1.322 56.260 54.840 0.164 0.000 0.749 381 L CB -0.493 41.708 42.059 0.236 0.000 0.901 381 L HN 0.307 nan 8.230 nan 0.000 0.433 382 E N -0.166 120.062 120.200 0.048 0.000 2.118 382 E HA -0.236 4.117 4.350 0.004 0.000 0.195 382 E C 2.236 178.884 176.600 0.080 0.000 0.992 382 E CA 1.638 57.970 56.400 -0.114 0.000 0.804 382 E CB -0.096 29.449 29.700 -0.258 0.000 0.741 382 E HN 0.554 nan 8.360 nan 0.000 0.458 383 S N 0.522 116.330 115.700 0.180 0.000 2.453 383 S HA -0.075 4.397 4.470 0.004 0.000 0.231 383 S C 1.975 176.568 174.600 -0.012 0.000 1.005 383 S CA 0.456 58.730 58.200 0.123 0.000 0.949 383 S CB -0.322 63.067 63.200 0.316 0.000 0.774 383 S HN 0.176 nan 8.310 nan 0.000 0.510 384 I N 1.882 122.488 120.570 0.059 0.000 2.315 384 I HA -0.076 4.097 4.170 0.004 0.000 0.248 384 I C 2.990 179.122 176.117 0.026 0.000 1.117 384 I CA 1.103 62.444 61.300 0.070 0.000 1.404 384 I CB -0.511 37.576 38.000 0.145 0.000 1.071 384 I HN 0.436 nan 8.210 nan 0.000 0.419 385 A N -0.036 122.778 122.820 -0.010 0.000 1.929 385 A HA -0.174 4.149 4.320 0.004 0.000 0.216 385 A C 2.075 179.510 177.584 -0.249 0.000 1.176 385 A CA 1.216 53.193 52.037 -0.100 0.000 0.628 385 A CB -0.720 18.245 19.000 -0.059 0.000 0.816 385 A HN 0.340 nan 8.150 nan 0.000 0.444 386 Y N 0.330 120.441 120.300 -0.315 0.000 2.200 386 Y HA -0.172 4.381 4.550 0.004 0.000 0.290 386 Y C 2.721 178.273 175.900 -0.579 0.000 1.137 386 Y CA 1.611 59.289 58.100 -0.705 0.000 1.163 386 Y CB -0.549 36.884 38.460 -1.711 0.000 0.988 386 Y HN 0.405 nan 8.280 nan 0.000 0.518 387 Q N -0.889 118.748 119.800 -0.271 0.000 2.084 387 Q HA -0.168 4.175 4.340 0.004 0.000 0.202 387 Q C 2.123 178.103 176.000 -0.033 0.000 0.978 387 Q CA 2.023 57.830 55.803 0.007 0.000 0.844 387 Q CB -0.428 28.336 28.738 0.044 0.000 0.898 387 Q HN 0.410 nan 8.270 nan 0.000 0.426 388 T N 0.717 115.217 114.554 -0.090 0.000 2.708 388 T HA -0.197 4.156 4.350 0.004 0.000 0.266 388 T C 1.715 176.352 174.700 -0.103 0.000 1.037 388 T CA 1.429 63.462 62.100 -0.112 0.000 1.146 388 T CB -0.224 68.586 68.868 -0.097 0.000 0.865 388 T HN 0.271 nan 8.240 nan 0.000 0.435 389 R N 0.863 121.288 120.500 -0.124 0.000 2.117 389 R HA -0.162 4.181 4.340 0.004 0.000 0.243 389 R C 1.909 178.204 176.300 -0.009 0.000 1.143 389 R CA 1.858 57.868 56.100 -0.150 0.000 0.968 389 R CB -0.286 29.818 30.300 -0.328 0.000 0.863 389 R HN 0.284 nan 8.270 nan 0.000 0.444 390 D N -0.418 120.064 120.400 0.137 0.000 2.123 390 D HA -0.141 4.502 4.640 0.004 0.000 0.196 390 D C 1.856 178.160 176.300 0.006 0.000 0.992 390 D CA 1.359 55.478 54.000 0.199 0.000 0.833 390 D CB -0.095 40.878 40.800 0.287 0.000 0.954 390 D HN 0.117 nan 8.370 nan 0.000 0.455 391 V N 0.726 120.607 119.914 -0.054 0.000 2.379 391 V HA -0.144 3.978 4.120 0.004 0.000 0.245 391 V C 2.572 178.626 176.094 -0.067 0.000 1.044 391 V CA 0.930 63.172 62.300 -0.095 0.000 1.036 391 V CB -0.332 31.413 31.823 -0.131 0.000 0.664 391 V HN 0.195 nan 8.190 nan 0.000 0.453 392 L N -0.500 120.680 121.223 -0.071 0.000 2.141 392 L HA -0.092 4.250 4.340 0.004 0.000 0.209 392 L C 2.725 179.560 176.870 -0.057 0.000 1.094 392 L CA 1.102 55.900 54.840 -0.070 0.000 0.763 392 L CB -0.615 41.388 42.059 -0.094 0.000 0.908 392 L HN 0.335 nan 8.230 nan 0.000 0.437 393 E N 0.584 120.758 120.200 -0.043 0.000 2.058 393 E HA -0.227 4.125 4.350 0.004 0.000 0.194 393 E C 2.317 178.918 176.600 0.001 0.000 0.997 393 E CA 1.493 57.888 56.400 -0.009 0.000 0.801 393 E CB -0.175 29.561 29.700 0.062 0.000 0.746 393 E HN 0.465 nan 8.360 nan 0.000 0.450 394 A N 1.151 123.967 122.820 -0.006 0.000 1.908 394 A HA -0.167 4.155 4.320 0.004 0.000 0.218 394 A C 2.212 179.793 177.584 -0.004 0.000 1.181 394 A CA 1.771 53.804 52.037 -0.007 0.000 0.627 394 A CB -0.498 18.485 19.000 -0.028 0.000 0.818 394 A HN 0.239 nan 8.150 nan 0.000 0.445 395 M N -1.188 118.403 119.600 -0.014 0.000 2.200 395 M HA -0.147 4.335 4.480 0.004 0.000 0.265 395 M C 2.370 178.662 176.300 -0.014 0.000 1.066 395 M CA 1.841 57.135 55.300 -0.010 0.000 1.127 395 M CB -0.107 32.483 32.600 -0.017 0.000 1.379 395 M HN 0.644 nan 8.290 nan 0.000 0.420 396 Q N -0.110 119.676 119.800 -0.024 0.000 2.079 396 Q HA -0.156 4.186 4.340 0.004 0.000 0.200 396 Q C 1.859 177.852 176.000 -0.012 0.000 0.974 396 Q CA 1.756 57.542 55.803 -0.027 0.000 0.840 396 Q CB -0.132 28.582 28.738 -0.040 0.000 0.898 396 Q HN 0.625 nan 8.270 nan 0.000 0.430 397 A N 0.829 123.647 122.820 -0.002 0.000 1.902 397 A HA -0.206 4.116 4.320 0.004 0.000 0.217 397 A C 1.666 179.253 177.584 0.006 0.000 1.181 397 A CA 1.806 53.847 52.037 0.007 0.000 0.623 397 A CB -0.539 18.470 19.000 0.016 0.000 0.818 397 A HN 0.437 nan 8.150 nan 0.000 0.443 398 D N -0.400 120.004 120.400 0.006 0.000 2.149 398 D HA -0.082 4.560 4.640 0.004 0.000 0.201 398 D C 2.363 178.664 176.300 0.003 0.000 0.972 398 D CA 1.820 55.825 54.000 0.007 0.000 0.835 398 D CB -0.071 40.736 40.800 0.012 0.000 0.966 398 D HN 0.589 nan 8.370 nan 0.000 0.476 399 S N -1.708 113.992 115.700 0.000 0.000 2.506 399 S HA 0.282 4.755 4.470 0.004 0.000 0.219 399 S C 1.801 176.400 174.600 -0.003 0.000 1.031 399 S CA 0.658 58.858 58.200 -0.001 0.000 0.911 399 S CB 0.786 63.985 63.200 -0.001 0.000 0.812 399 S HN 0.235 nan 8.310 nan 0.000 0.497 400 G N 1.474 110.271 108.800 -0.005 0.000 2.168 400 G HA2 -0.239 3.724 3.960 0.004 0.000 0.257 400 G HA3 -0.239 3.724 3.960 0.004 0.000 0.257 400 G C -0.050 174.845 174.900 -0.010 0.000 0.997 400 G CA 0.544 45.642 45.100 -0.004 0.000 0.708 400 G HN 0.618 nan 8.290 nan 0.000 0.520 401 I N 0.268 120.827 120.570 -0.020 0.000 2.339 401 I HA 0.412 4.585 4.170 0.004 0.000 0.290 401 I C 0.592 176.663 176.117 -0.078 0.000 0.994 401 I CA -1.182 60.097 61.300 -0.035 0.000 1.191 401 I CB 1.444 39.429 38.000 -0.025 0.000 1.343 401 I HN 0.065 nan 8.210 nan 0.000 0.458 402 R N 7.005 127.431 120.500 -0.123 0.000 2.298 402 R HA 0.421 4.763 4.340 0.004 0.000 0.310 402 R C -1.195 174.868 176.300 -0.395 0.000 1.068 402 R CA -0.122 55.837 56.100 -0.236 0.000 0.957 402 R CB 0.433 30.584 30.300 -0.248 0.000 1.003 402 R HN 0.577 nan 8.270 nan 0.000 0.454 403 L N 6.065 127.106 121.223 -0.304 0.000 2.278 403 L HA 0.223 4.565 4.340 0.004 0.000 0.287 403 L C 0.897 177.556 176.870 -0.352 0.000 1.072 403 L CA -0.406 54.269 54.840 -0.275 0.000 0.819 403 L CB 1.000 42.977 42.059 -0.137 0.000 1.176 403 L HN 0.750 nan 8.230 nan 0.000 0.435 404 H N 2.541 121.601 119.070 -0.016 0.000 2.547 404 H HA 0.328 4.887 4.556 0.004 0.000 0.272 404 H C 0.453 175.773 175.328 -0.014 0.000 0.971 404 H CA 0.405 56.443 56.048 -0.017 0.000 1.245 404 H CB 0.814 30.569 29.762 -0.012 0.000 1.440 404 H HN 0.638 nan 8.280 nan 0.000 0.540 405 A N 1.144 124.007 122.820 0.071 0.000 2.449 405 A HA 0.528 4.850 4.320 0.004 0.000 0.302 405 A C -1.569 176.024 177.584 0.016 0.000 1.048 405 A CA -0.589 51.474 52.037 0.044 0.000 0.708 405 A CB 1.996 21.029 19.000 0.055 0.000 1.274 405 A HN 0.121 nan 8.150 nan 0.000 0.410 406 L N 1.625 122.859 121.223 0.019 0.000 2.381 406 L HA 0.629 4.972 4.340 0.004 0.000 0.274 406 L C -0.250 176.646 176.870 0.043 0.000 0.988 406 L CA -0.194 54.656 54.840 0.018 0.000 0.824 406 L CB 1.608 43.669 42.059 0.004 0.000 1.263 406 L HN 0.792 nan 8.230 nan 0.000 0.410 407 R N 3.584 124.111 120.500 0.045 0.000 2.457 407 R HA 0.790 5.132 4.340 0.004 0.000 0.284 407 R C -0.954 175.398 176.300 0.085 0.000 1.024 407 R CA -0.681 55.456 56.100 0.061 0.000 1.025 407 R CB 1.659 31.988 30.300 0.047 0.000 1.063 407 R HN 0.569 nan 8.270 nan 0.000 0.493 408 V N -1.391 118.589 119.914 0.111 0.000 2.962 408 V HA 0.707 4.829 4.120 0.004 0.000 0.313 408 V C -1.101 175.085 176.094 0.154 0.000 1.099 408 V CA -1.020 61.385 62.300 0.175 0.000 0.971 408 V CB 2.143 34.100 31.823 0.223 0.000 1.028 408 V HN 0.986 nan 8.190 nan 0.000 0.430 409 D N 0.190 120.709 120.400 0.198 0.000 2.615 409 D HA 0.828 5.471 4.640 0.004 0.000 0.267 409 D C -0.053 176.370 176.300 0.205 0.000 1.236 409 D CA 0.004 54.096 54.000 0.154 0.000 0.839 409 D CB 1.497 42.358 40.800 0.101 0.000 1.380 409 D HN 1.902 nan 8.370 nan 0.000 0.433 410 G N -1.775 107.116 108.800 0.151 0.000 2.612 410 G HA2 0.336 4.298 3.960 0.004 0.000 0.686 410 G HA3 0.336 4.298 3.960 0.004 0.000 0.686 410 G C 0.740 175.721 174.900 0.135 0.000 1.274 410 G CA -0.018 45.180 45.100 0.163 0.000 0.849 410 G HN 1.212 nan 8.290 nan 0.000 0.595 411 G N -0.044 108.831 108.800 0.125 0.000 2.442 411 G HA2 0.231 4.193 3.960 0.004 0.000 0.219 411 G HA3 0.231 4.193 3.960 0.004 0.000 0.219 411 G C 2.057 176.995 174.900 0.063 0.000 1.141 411 G CA 2.569 47.722 45.100 0.089 0.000 0.763 411 G HN 2.076 nan 8.290 nan 0.000 0.554 412 A N 0.469 123.330 122.820 0.069 0.000 2.216 412 A HA 0.190 4.513 4.320 0.004 0.000 0.214 412 A C 2.480 179.978 177.584 -0.143 0.000 1.160 412 A CA 1.596 53.626 52.037 -0.011 0.000 0.725 412 A CB -0.438 18.570 19.000 0.013 0.000 0.784 412 A HN 0.910 nan 8.150 nan 0.000 0.472 413 V N -3.480 116.365 119.914 -0.116 0.000 3.217 413 V HA 0.147 4.269 4.120 0.004 0.000 0.264 413 V C 2.039 178.095 176.094 -0.063 0.000 1.135 413 V CA 1.418 63.622 62.300 -0.160 0.000 1.142 413 V CB -0.910 30.890 31.823 -0.039 0.000 0.754 413 V HN 0.426 nan 8.190 nan 0.000 0.484 414 A N 0.744 123.555 122.820 -0.015 0.000 2.206 414 A HA 0.080 4.402 4.320 0.004 0.000 0.211 414 A C 1.360 178.960 177.584 0.026 0.000 1.158 414 A CA 0.613 52.667 52.037 0.027 0.000 0.761 414 A CB -0.696 18.324 19.000 0.034 0.000 0.801 414 A HN 0.561 nan 8.150 nan 0.000 0.473 415 N N 1.122 119.809 118.700 -0.022 0.000 2.439 415 N HA 0.071 4.813 4.740 0.004 0.000 0.243 415 N C 0.013 175.499 175.510 -0.040 0.000 1.088 415 N CA -0.219 52.828 53.050 -0.004 0.000 0.940 415 N CB 0.223 38.703 38.487 -0.012 0.000 1.180 415 N HN 0.197 nan 8.380 nan 0.000 0.505 416 N N 2.297 121.033 118.700 0.060 0.000 2.188 416 N HA -0.154 4.589 4.740 0.004 0.000 0.184 416 N C 1.313 176.836 175.510 0.022 0.000 1.018 416 N CA 0.694 53.807 53.050 0.106 0.000 0.858 416 N CB -0.307 38.319 38.487 0.231 0.000 0.989 416 N HN 0.579 nan 8.380 nan 0.000 0.426 417 F N 1.658 121.599 119.950 -0.016 0.000 2.075 417 F HA -0.110 4.419 4.527 0.004 0.000 0.297 417 F C 2.107 177.873 175.800 -0.057 0.000 1.113 417 F CA 0.820 58.810 58.000 -0.016 0.000 1.218 417 F CB -0.560 38.429 39.000 -0.017 0.000 0.984 417 F HN -0.043 nan 8.300 nan 0.000 0.472 418 L N 0.268 121.350 121.223 -0.234 0.000 2.079 418 L HA -0.212 4.130 4.340 0.004 0.000 0.210 418 L C 2.120 178.711 176.870 -0.466 0.000 1.081 418 L CA 1.799 56.438 54.840 -0.335 0.000 0.752 418 L CB -0.797 41.163 42.059 -0.165 0.000 0.896 418 L HN 0.200 nan 8.230 nan 0.000 0.433 419 M N -1.232 118.018 119.600 -0.583 0.000 2.175 419 M HA -0.150 4.332 4.480 0.004 0.000 0.264 419 M C 2.296 178.093 176.300 -0.838 0.000 1.063 419 M CA 1.507 56.271 55.300 -0.892 0.000 1.119 419 M CB -1.106 30.585 32.600 -1.516 0.000 1.377 419 M HN 0.403 nan 8.290 nan 0.000 0.415 420 Q N 0.003 119.424 119.800 -0.632 0.000 2.083 420 Q HA -0.116 4.226 4.340 0.004 0.000 0.198 420 Q C 1.899 177.735 176.000 -0.273 0.000 0.969 420 Q CA 1.514 57.165 55.803 -0.254 0.000 0.838 420 Q CB -0.551 28.181 28.738 -0.010 0.000 0.900 420 Q HN 0.375 nan 8.270 nan 0.000 0.436 421 F N 0.818 120.437 119.950 -0.551 0.000 2.134 421 F HA -0.186 4.344 4.527 0.004 0.000 0.299 421 F C 2.224 177.784 175.800 -0.401 0.000 1.097 421 F CA 1.954 59.643 58.000 -0.517 0.000 1.264 421 F CB -0.451 38.089 39.000 -0.767 0.000 1.001 421 F HN 0.219 nan 8.300 nan 0.000 0.479 422 Q N 0.215 119.749 119.800 -0.443 0.000 2.077 422 Q HA -0.231 4.112 4.340 0.004 0.000 0.206 422 Q C 2.519 178.286 176.000 -0.388 0.000 0.989 422 Q CA 2.530 58.085 55.803 -0.414 0.000 0.853 422 Q CB -0.872 27.700 28.738 -0.277 0.000 0.907 422 Q HN 0.419 nan 8.270 nan 0.000 0.418 423 S N -0.452 115.062 115.700 -0.310 0.000 2.359 423 S HA -0.192 4.280 4.470 0.004 0.000 0.224 423 S C 1.409 175.866 174.600 -0.239 0.000 1.035 423 S CA 1.607 59.686 58.200 -0.202 0.000 1.018 423 S CB -0.593 62.557 63.200 -0.083 0.000 0.876 423 S HN 0.519 nan 8.310 nan 0.000 0.448 424 D N 0.860 121.078 120.400 -0.303 0.000 2.104 424 D HA -0.079 4.563 4.640 0.004 0.000 0.194 424 D C 1.784 177.857 176.300 -0.378 0.000 0.994 424 D CA 1.102 54.926 54.000 -0.292 0.000 0.830 424 D CB -0.506 40.120 40.800 -0.290 0.000 0.959 424 D HN 0.428 nan 8.370 nan 0.000 0.452 425 I N 0.153 120.326 120.570 -0.660 0.000 2.676 425 I HA -0.100 4.073 4.170 0.004 0.000 0.259 425 I C 1.925 177.798 176.117 -0.407 0.000 1.194 425 I CA 0.730 61.665 61.300 -0.608 0.000 1.473 425 I CB 0.111 37.517 38.000 -0.989 0.000 1.096 425 I HN -0.029 nan 8.210 nan 0.000 0.443 426 L N -0.301 120.708 121.223 -0.357 0.000 2.298 426 L HA 0.250 4.592 4.340 0.004 0.000 0.209 426 L C 1.626 178.388 176.870 -0.181 0.000 1.084 426 L CA 0.684 55.366 54.840 -0.262 0.000 0.816 426 L CB -0.623 41.304 42.059 -0.221 0.000 0.967 426 L HN 0.356 nan 8.230 nan 0.000 0.460 427 G N 1.032 109.739 108.800 -0.155 0.000 2.198 427 G HA2 -0.237 3.725 3.960 0.004 0.000 0.257 427 G HA3 -0.237 3.725 3.960 0.004 0.000 0.257 427 G C 0.106 174.971 174.900 -0.059 0.000 1.042 427 G CA 0.437 45.484 45.100 -0.088 0.000 0.791 427 G HN 0.297 nan 8.290 nan 0.000 0.502 428 T N 0.006 114.514 114.554 -0.075 0.000 2.876 428 T HA 0.581 4.934 4.350 0.004 0.000 0.289 428 T C 0.485 175.172 174.700 -0.021 0.000 1.014 428 T CA -0.800 61.273 62.100 -0.044 0.000 0.986 428 T CB 1.401 70.225 68.868 -0.073 0.000 1.021 428 T HN 0.420 nan 8.240 nan 0.000 0.458 429 R N 1.260 121.769 120.500 0.016 0.000 2.543 429 R HA 0.476 4.818 4.340 0.004 0.000 0.277 429 R C -0.729 175.599 176.300 0.046 0.000 1.074 429 R CA -0.433 55.691 56.100 0.039 0.000 1.076 429 R CB 0.555 30.883 30.300 0.046 0.000 0.993 429 R HN 0.288 nan 8.270 nan 0.000 0.459 430 V N 3.465 123.433 119.914 0.090 0.000 2.384 430 V HA 0.157 4.279 4.120 0.004 0.000 0.287 430 V C -0.282 175.923 176.094 0.185 0.000 1.020 430 V CA -0.612 61.750 62.300 0.102 0.000 0.850 430 V CB 1.552 33.388 31.823 0.021 0.000 0.987 430 V HN 0.742 nan 8.190 nan 0.000 0.436 431 E N 4.530 124.805 120.200 0.125 0.000 2.092 431 E HA 0.432 4.785 4.350 0.004 0.000 0.271 431 E C -0.365 176.307 176.600 0.121 0.000 0.919 431 E CA -0.603 55.865 56.400 0.113 0.000 0.760 431 E CB 1.909 31.647 29.700 0.064 0.000 1.106 431 E HN 0.483 nan 8.360 nan 0.000 0.408 432 R N 4.811 125.402 120.500 0.152 0.000 2.207 432 R HA 0.266 4.608 4.340 0.004 0.000 0.334 432 R C -2.375 173.975 176.300 0.083 0.000 1.013 432 R CA -1.859 54.324 56.100 0.138 0.000 0.858 432 R CB 0.723 31.154 30.300 0.219 0.000 1.094 432 R HN 0.283 nan 8.270 nan 0.000 0.457 433 P HA 0.057 nan 4.420 nan 0.000 0.279 433 P C -0.273 177.052 177.300 0.041 0.000 1.252 433 P CA -0.255 62.873 63.100 0.046 0.000 0.811 433 P CB 1.289 33.014 31.700 0.042 0.000 1.035 434 E N 0.816 121.034 120.200 0.030 0.000 2.023 434 E HA -0.084 4.268 4.350 0.004 0.000 0.196 434 E C -0.012 176.607 176.600 0.033 0.000 1.003 434 E CA 1.186 57.603 56.400 0.028 0.000 0.809 434 E CB -0.051 29.662 29.700 0.022 0.000 0.755 434 E HN 0.168 nan 8.360 nan 0.000 0.449 435 V N 2.216 122.150 119.914 0.033 0.000 2.406 435 V HA 0.109 4.232 4.120 0.004 0.000 0.272 435 V C 0.953 177.067 176.094 0.033 0.000 1.043 435 V CA -0.243 62.077 62.300 0.034 0.000 0.915 435 V CB 1.401 33.247 31.823 0.038 0.000 0.988 435 V HN 0.228 nan 8.190 nan 0.000 0.466 436 R N 2.109 122.630 120.500 0.034 0.000 2.223 436 R HA 0.114 4.456 4.340 0.004 0.000 0.198 436 R C 0.797 177.117 176.300 0.033 0.000 0.984 436 R CA 0.194 56.317 56.100 0.039 0.000 1.018 436 R CB 0.203 30.530 30.300 0.044 0.000 0.945 436 R HN 0.632 nan 8.270 nan 0.000 0.479 437 E N 2.533 122.746 120.200 0.021 0.000 2.773 437 E HA -0.013 4.340 4.350 0.004 0.000 0.302 437 E C 1.370 177.961 176.600 -0.016 0.000 1.574 437 E CA 0.030 56.435 56.400 0.009 0.000 1.775 437 E CB 0.071 29.775 29.700 0.007 0.000 1.413 437 E HN 0.087 nan 8.360 nan 0.000 0.471 438 V N -2.080 117.830 119.914 -0.006 0.000 2.667 438 V HA -0.174 3.949 4.120 0.004 0.000 0.252 438 V C 1.905 177.975 176.094 -0.040 0.000 1.065 438 V CA 1.403 63.685 62.300 -0.029 0.000 1.083 438 V CB -0.657 31.169 31.823 0.006 0.000 0.692 438 V HN 0.166 nan 8.190 nan 0.000 0.468 439 T N 1.411 115.957 114.554 -0.013 0.000 2.737 439 T HA -0.013 4.340 4.350 0.004 0.000 0.265 439 T C 2.219 176.902 174.700 -0.029 0.000 1.038 439 T CA 2.015 64.109 62.100 -0.010 0.000 1.144 439 T CB -0.582 68.287 68.868 0.002 0.000 0.866 439 T HN 0.736 nan 8.240 nan 0.000 0.434 440 A N 1.125 123.927 122.820 -0.031 0.000 1.902 440 A HA 0.015 4.337 4.320 0.004 0.000 0.217 440 A C 2.318 179.844 177.584 -0.098 0.000 1.181 440 A CA 1.205 53.221 52.037 -0.035 0.000 0.623 440 A CB -0.877 18.114 19.000 -0.015 0.000 0.818 440 A HN 0.458 nan 8.150 nan 0.000 0.443 441 L N -0.756 120.357 121.223 -0.184 0.000 2.046 441 L HA -0.113 4.230 4.340 0.004 0.000 0.208 441 L C 2.878 179.322 176.870 -0.711 0.000 1.077 441 L CA 1.052 55.606 54.840 -0.477 0.000 0.747 441 L CB -0.867 40.885 42.059 -0.511 0.000 0.896 441 L HN 0.491 nan 8.230 nan 0.000 0.432 442 G N -0.252 108.353 108.800 -0.325 0.000 2.491 442 G HA2 -0.346 3.616 3.960 0.004 0.000 0.218 442 G HA3 -0.346 3.616 3.960 0.004 0.000 0.218 442 G C 1.751 176.709 174.900 0.097 0.000 1.180 442 G CA 1.016 46.119 45.100 0.005 0.000 0.774 442 G HN 0.486 nan 8.290 nan 0.000 0.562 443 A N 1.071 123.905 122.820 0.023 0.000 1.917 443 A HA 0.153 4.476 4.320 0.004 0.000 0.219 443 A C 2.830 180.478 177.584 0.107 0.000 1.182 443 A CA 2.649 54.718 52.037 0.053 0.000 0.633 443 A CB -0.838 18.181 19.000 0.031 0.000 0.819 443 A HN 0.953 nan 8.150 nan 0.000 0.448 444 A N -1.479 121.383 122.820 0.070 0.000 1.930 444 A HA 0.002 4.324 4.320 0.004 0.000 0.217 444 A C 2.078 179.957 177.584 0.492 0.000 1.175 444 A CA 1.480 53.650 52.037 0.221 0.000 0.627 444 A CB -0.700 18.422 19.000 0.204 0.000 0.815 444 A HN 0.549 nan 8.150 nan 0.000 0.443 445 Y N 0.144 120.606 120.300 0.271 0.000 2.200 445 Y HA -0.091 4.462 4.550 0.004 0.000 0.290 445 Y C 2.200 178.333 175.900 0.387 0.000 1.137 445 Y CA 0.543 58.795 58.100 0.253 0.000 1.163 445 Y CB -1.132 37.412 38.460 0.141 0.000 0.988 445 Y HN 0.186 nan 8.280 nan 0.000 0.518 446 L N -0.609 120.885 121.223 0.450 0.000 1.989 446 L HA -0.242 4.101 4.340 0.004 0.000 0.211 446 L C 2.700 179.704 176.870 0.223 0.000 1.071 446 L CA 1.403 56.376 54.840 0.223 0.000 0.749 446 L CB -0.943 41.137 42.059 0.034 0.000 0.890 446 L HN 0.170 nan 8.230 nan 0.000 0.431 447 A N 0.101 123.057 122.820 0.226 0.000 1.902 447 A HA -0.134 4.189 4.320 0.004 0.000 0.217 447 A C 2.373 180.075 177.584 0.197 0.000 1.181 447 A CA 1.838 53.975 52.037 0.166 0.000 0.623 447 A CB -1.237 17.841 19.000 0.130 0.000 0.818 447 A HN 0.470 nan 8.150 nan 0.000 0.443 448 G N -0.557 108.467 108.800 0.373 0.000 2.403 448 G HA2 -0.046 3.916 3.960 0.004 0.000 0.216 448 G HA3 -0.046 3.916 3.960 0.004 0.000 0.216 448 G C 1.536 176.700 174.900 0.440 0.000 1.154 448 G CA 0.785 46.133 45.100 0.415 0.000 0.784 448 G HN 0.410 nan 8.290 nan 0.000 0.538 449 L N 0.722 122.224 121.223 0.466 0.000 2.042 449 L HA -0.108 4.234 4.340 0.004 0.000 0.210 449 L C 3.350 180.333 176.870 0.189 0.000 1.076 449 L CA 1.126 56.159 54.840 0.322 0.000 0.749 449 L CB -0.293 41.936 42.059 0.282 0.000 0.893 449 L HN 0.312 nan 8.230 nan 0.000 0.432 450 A N -0.429 122.472 122.820 0.136 0.000 2.015 450 A HA -0.100 4.222 4.320 0.004 0.000 0.219 450 A C 1.949 179.557 177.584 0.040 0.000 1.163 450 A CA 1.674 53.738 52.037 0.045 0.000 0.646 450 A CB -0.477 18.503 19.000 -0.032 0.000 0.806 450 A HN 0.371 nan 8.150 nan 0.000 0.448 451 V N -4.899 115.058 119.914 0.073 0.000 3.578 451 V HA 0.574 4.697 4.120 0.004 0.000 0.290 451 V C 1.224 177.367 176.094 0.082 0.000 1.376 451 V CA 0.578 62.909 62.300 0.051 0.000 1.083 451 V CB -0.613 31.224 31.823 0.024 0.000 0.911 451 V HN 1.388 nan 8.190 nan 0.000 0.433 452 G N 0.227 109.098 108.800 0.120 0.000 2.143 452 G HA2 -0.364 3.598 3.960 0.004 0.000 0.249 452 G HA3 -0.364 3.598 3.960 0.004 0.000 0.249 452 G C 0.355 175.330 174.900 0.126 0.000 0.981 452 G CA 0.494 45.664 45.100 0.115 0.000 0.665 452 G HN 0.581 nan 8.290 nan 0.000 0.528 453 F N 0.305 120.223 119.950 -0.054 0.000 2.171 453 F HA 0.252 4.782 4.527 0.004 0.000 0.300 453 F C 1.130 176.786 175.800 -0.241 0.000 1.090 453 F CA 1.259 59.120 58.000 -0.230 0.000 1.293 453 F CB 0.123 38.846 39.000 -0.461 0.000 1.013 453 F HN 0.272 nan 8.300 nan 0.000 0.486 454 W N 0.291 121.718 121.300 0.212 0.000 2.761 454 W HA 0.280 4.942 4.660 0.004 0.000 0.340 454 W C 0.810 177.369 176.519 0.067 0.000 1.072 454 W CA -0.653 56.736 57.345 0.073 0.000 1.215 454 W CB 1.217 30.678 29.460 0.002 0.000 1.420 454 W HN -0.192 nan 8.180 nan 0.000 0.519 455 Q N 1.116 121.075 119.800 0.264 0.000 2.250 455 Q HA -0.032 4.311 4.340 0.004 0.000 0.200 455 Q C 0.290 176.365 176.000 0.125 0.000 0.941 455 Q CA 1.175 57.069 55.803 0.151 0.000 0.872 455 Q CB 0.468 29.264 28.738 0.098 0.000 0.965 455 Q HN 0.720 nan 8.270 nan 0.000 0.480 456 N N -2.626 116.140 118.700 0.109 0.000 3.387 456 N HA 0.174 4.917 4.740 0.004 0.000 0.294 456 N C -0.564 174.902 175.510 -0.074 0.000 1.519 456 N CA -0.601 52.469 53.050 0.034 0.000 0.875 456 N CB 0.149 38.642 38.487 0.011 0.000 1.657 456 N HN -0.140 nan 8.380 nan 0.000 0.527 457 L N -0.181 120.945 121.223 -0.162 0.000 2.700 457 L HA 0.323 4.665 4.340 0.004 0.000 0.234 457 L C 0.233 176.931 176.870 -0.287 0.000 1.156 457 L CA -0.051 54.576 54.840 -0.356 0.000 0.946 457 L CB -0.247 41.549 42.059 -0.438 0.000 1.216 457 L HN 0.546 nan 8.230 nan 0.000 0.493 458 D N 0.728 121.026 120.400 -0.169 0.000 2.178 458 D HA -0.194 4.448 4.640 0.004 0.000 0.202 458 D C 1.789 178.016 176.300 -0.122 0.000 0.974 458 D CA 1.166 55.092 54.000 -0.123 0.000 0.841 458 D CB 0.434 41.193 40.800 -0.069 0.000 0.953 458 D HN 0.414 nan 8.370 nan 0.000 0.478 459 E N 0.317 120.442 120.200 -0.125 0.000 2.046 459 E HA -0.055 4.297 4.350 0.004 0.000 0.190 459 E C 2.372 178.883 176.600 -0.148 0.000 0.982 459 E CA 0.194 56.536 56.400 -0.096 0.000 0.800 459 E CB 0.020 29.691 29.700 -0.048 0.000 0.756 459 E HN 0.103 nan 8.360 nan 0.000 0.449 460 L N 0.802 121.866 121.223 -0.266 0.000 2.051 460 L HA -0.312 4.031 4.340 0.004 0.000 0.214 460 L C 2.634 179.365 176.870 -0.232 0.000 1.076 460 L CA 1.639 56.277 54.840 -0.337 0.000 0.758 460 L CB -0.455 41.188 42.059 -0.694 0.000 0.890 460 L HN 0.217 nan 8.230 nan 0.000 0.433 461 Q N -0.698 118.969 119.800 -0.223 0.000 2.016 461 Q HA -0.187 4.155 4.340 0.004 0.000 0.200 461 Q C 2.270 178.211 176.000 -0.099 0.000 0.978 461 Q CA 1.175 56.887 55.803 -0.153 0.000 0.833 461 Q CB -0.143 28.510 28.738 -0.142 0.000 0.895 461 Q HN 0.383 nan 8.270 nan 0.000 0.427 462 E N 1.071 121.218 120.200 -0.087 0.000 2.130 462 E HA -0.187 4.166 4.350 0.004 0.000 0.196 462 E C 1.295 177.868 176.600 -0.046 0.000 0.998 462 E CA 1.322 57.689 56.400 -0.056 0.000 0.806 462 E CB -0.007 29.665 29.700 -0.046 0.000 0.738 462 E HN 0.257 nan 8.360 nan 0.000 0.459 463 K N 0.011 120.379 120.400 -0.053 0.000 2.387 463 K HA 0.224 4.547 4.320 0.004 0.000 0.198 463 K C 0.234 176.817 176.600 -0.028 0.000 1.022 463 K CA -0.041 56.226 56.287 -0.034 0.000 1.128 463 K CB 0.808 33.292 32.500 -0.026 0.000 0.853 463 K HN -0.050 nan 8.250 nan 0.000 0.523 464 A N 1.357 124.153 122.820 -0.039 0.000 2.454 464 A HA 0.226 4.548 4.320 0.004 0.000 0.260 464 A C -0.003 177.574 177.584 -0.013 0.000 1.106 464 A CA -0.253 51.770 52.037 -0.024 0.000 0.780 464 A CB 0.257 19.237 19.000 -0.033 0.000 1.044 464 A HN 0.012 nan 8.150 nan 0.000 0.498 465 V N 4.982 124.895 119.914 -0.002 0.000 2.394 465 V HA 0.192 4.314 4.120 0.004 0.000 0.282 465 V C 0.122 176.218 176.094 0.004 0.000 1.031 465 V CA -0.661 61.639 62.300 -0.000 0.000 0.881 465 V CB 1.223 33.048 31.823 0.003 0.000 0.982 465 V HN 0.675 nan 8.190 nan 0.000 0.451 466 I N 4.403 124.973 120.570 0.000 0.000 2.379 466 I HA 0.154 4.326 4.170 0.004 0.000 0.290 466 I C 1.503 177.617 176.117 -0.005 0.000 1.063 466 I CA 0.441 61.744 61.300 0.004 0.000 1.351 466 I CB 0.889 38.890 38.000 0.001 0.000 1.410 466 I HN 0.802 nan 8.210 nan 0.000 0.505 467 E N 7.088 127.290 120.200 0.004 0.000 2.158 467 E HA -0.056 4.296 4.350 0.004 0.000 0.191 467 E C 0.482 177.056 176.600 -0.043 0.000 0.982 467 E CA 0.704 57.100 56.400 -0.007 0.000 0.823 467 E CB 0.613 30.321 29.700 0.013 0.000 0.766 467 E HN 0.618 nan 8.360 nan 0.000 0.468 468 R N 0.044 120.513 120.500 -0.052 0.000 2.579 468 R HA 0.147 4.489 4.340 0.004 0.000 0.260 468 R C -1.690 174.509 176.300 -0.168 0.000 1.103 468 R CA -0.414 55.579 56.100 -0.178 0.000 0.942 468 R CB 1.294 31.414 30.300 -0.299 0.000 1.251 468 R HN -0.058 nan 8.270 nan 0.000 0.450 469 E N 4.806 124.867 120.200 -0.231 0.000 2.158 469 E HA 0.303 4.655 4.350 0.004 0.000 0.271 469 E C -1.442 175.015 176.600 -0.238 0.000 0.911 469 E CA -0.588 55.744 56.400 -0.114 0.000 0.767 469 E CB 0.823 30.491 29.700 -0.053 0.000 1.120 469 E HN 0.329 nan 8.360 nan 0.000 0.405 470 F N 3.397 123.327 119.950 -0.032 0.000 2.420 470 F HA 0.468 4.997 4.527 0.004 0.000 0.342 470 F C 0.575 176.348 175.800 -0.045 0.000 1.113 470 F CA -0.632 57.342 58.000 -0.043 0.000 1.059 470 F CB 1.279 40.242 39.000 -0.063 0.000 1.128 470 F HN 0.265 nan 8.300 nan 0.000 0.475 471 R N 2.628 123.191 120.500 0.106 0.000 2.778 471 R HA 0.515 4.857 4.340 0.004 0.000 0.277 471 R C -2.810 173.508 176.300 0.031 0.000 0.977 471 R CA -2.208 53.921 56.100 0.047 0.000 0.950 471 R CB 1.153 31.462 30.300 0.015 0.000 1.165 471 R HN 0.262 nan 8.270 nan 0.000 0.474 472 P HA 0.041 nan 4.420 nan 0.000 0.268 472 P C 0.123 177.418 177.300 -0.008 0.000 1.204 472 P CA 0.221 63.307 63.100 -0.023 0.000 0.768 472 P CB 0.744 32.424 31.700 -0.034 0.000 0.842 473 G N 2.475 111.270 108.800 -0.008 0.000 3.324 473 G HA2 0.357 4.320 3.960 0.004 0.000 0.251 473 G HA3 0.357 4.320 3.960 0.004 0.000 0.251 473 G C 0.207 175.117 174.900 0.016 0.000 1.072 473 G CA -0.118 44.989 45.100 0.012 0.000 0.787 473 G HN 0.550 nan 8.290 nan 0.000 0.537 474 I N -3.477 117.095 120.570 0.003 0.000 2.969 474 I HA 0.724 4.897 4.170 0.004 0.000 0.307 474 I C -0.935 175.187 176.117 0.009 0.000 1.149 474 I CA -1.239 60.072 61.300 0.017 0.000 1.008 474 I CB 2.232 40.251 38.000 0.031 0.000 1.232 474 I HN -0.195 nan 8.210 nan 0.000 0.435 475 E N 1.501 121.714 120.200 0.022 0.000 2.302 475 E HA 0.323 4.675 4.350 0.004 0.000 0.255 475 E C 0.335 176.953 176.600 0.030 0.000 1.099 475 E CA -0.716 55.696 56.400 0.020 0.000 0.929 475 E CB 1.260 30.973 29.700 0.021 0.000 1.203 475 E HN 0.663 nan 8.360 nan 0.000 0.459 476 T N 0.111 114.683 114.554 0.030 0.000 2.788 476 T HA -0.137 4.216 4.350 0.004 0.000 0.268 476 T C 1.734 176.474 174.700 0.066 0.000 1.044 476 T CA 1.654 63.777 62.100 0.037 0.000 1.139 476 T CB -0.165 68.722 68.868 0.032 0.000 0.867 476 T HN 0.398 nan 8.240 nan 0.000 0.454 477 T N 1.350 115.944 114.554 0.067 0.000 2.701 477 T HA -0.063 4.289 4.350 0.004 0.000 0.263 477 T C 1.933 176.711 174.700 0.131 0.000 1.040 477 T CA 1.210 63.362 62.100 0.086 0.000 1.147 477 T CB -0.201 68.698 68.868 0.053 0.000 0.865 477 T HN 0.502 nan 8.240 nan 0.000 0.426 478 E N 1.192 121.457 120.200 0.109 0.000 2.051 478 E HA -0.219 4.133 4.350 0.004 0.000 0.192 478 E C 2.427 179.160 176.600 0.220 0.000 0.991 478 E CA 1.139 57.634 56.400 0.158 0.000 0.799 478 E CB -0.057 29.711 29.700 0.114 0.000 0.748 478 E HN 0.473 nan 8.360 nan 0.000 0.449 479 R N 0.241 120.828 120.500 0.144 0.000 2.096 479 R HA -0.103 4.240 4.340 0.004 0.000 0.235 479 R C 1.743 178.163 176.300 0.200 0.000 1.127 479 R CA 1.697 57.873 56.100 0.126 0.000 0.968 479 R CB -0.331 29.973 30.300 0.006 0.000 0.861 479 R HN 0.102 nan 8.270 nan 0.000 0.440 480 N N 0.134 118.951 118.700 0.195 0.000 2.216 480 N HA -0.164 4.579 4.740 0.004 0.000 0.183 480 N C 1.421 177.107 175.510 0.293 0.000 1.017 480 N CA 1.127 54.321 53.050 0.240 0.000 0.861 480 N CB -0.484 38.110 38.487 0.178 0.000 0.986 480 N HN 0.294 nan 8.380 nan 0.000 0.428 481 Y N 2.300 122.701 120.300 0.169 0.000 2.114 481 Y HA -0.111 4.442 4.550 0.004 0.000 0.284 481 Y C 2.269 178.308 175.900 0.231 0.000 1.143 481 Y CA 1.666 59.864 58.100 0.164 0.000 1.135 481 Y CB -0.109 38.433 38.460 0.136 0.000 0.980 481 Y HN -0.069 nan 8.280 nan 0.000 0.499 482 R N -1.408 119.311 120.500 0.365 0.000 2.127 482 R HA -0.239 4.103 4.340 0.004 0.000 0.238 482 R C 2.066 178.644 176.300 0.464 0.000 1.134 482 R CA 1.773 58.130 56.100 0.429 0.000 0.975 482 R CB -0.779 29.851 30.300 0.550 0.000 0.865 482 R HN 0.465 nan 8.270 nan 0.000 0.447 483 Y N 0.914 121.374 120.300 0.265 0.000 2.314 483 Y HA 0.025 4.578 4.550 0.004 0.000 0.294 483 Y C 2.215 178.155 175.900 0.067 0.000 1.119 483 Y CA 0.473 58.713 58.100 0.234 0.000 1.179 483 Y CB -0.323 38.272 38.460 0.225 0.000 1.025 483 Y HN 0.006 nan 8.280 nan 0.000 0.541 484 A N 0.188 123.006 122.820 -0.004 0.000 1.892 484 A HA -0.179 4.144 4.320 0.004 0.000 0.218 484 A C 2.513 179.882 177.584 -0.358 0.000 1.188 484 A CA 2.000 53.921 52.037 -0.193 0.000 0.631 484 A CB -1.671 17.247 19.000 -0.136 0.000 0.822 484 A HN 0.553 nan 8.150 nan 0.000 0.447 485 G N -1.559 107.015 108.800 -0.376 0.000 2.422 485 G HA2 -0.288 3.675 3.960 0.004 0.000 0.218 485 G HA3 -0.288 3.675 3.960 0.004 0.000 0.218 485 G C 1.500 175.700 174.900 -1.166 0.000 1.146 485 G CA 0.916 45.641 45.100 -0.625 0.000 0.769 485 G HN 0.728 nan 8.290 nan 0.000 0.547 486 W N 1.606 122.211 121.300 -1.157 0.000 2.358 486 W HA -0.049 4.613 4.660 0.004 0.000 0.303 486 W C 1.917 177.971 176.519 -0.775 0.000 1.208 486 W CA 1.439 58.127 57.345 -1.095 0.000 1.274 486 W CB -0.015 28.921 29.460 -0.873 0.000 1.138 486 W HN 0.105 nan 8.180 nan 0.000 0.515 487 K N 0.772 120.744 120.400 -0.715 0.000 2.148 487 K HA -0.190 4.133 4.320 0.004 0.000 0.204 487 K C 1.972 178.184 176.600 -0.646 0.000 1.050 487 K CA 1.369 57.264 56.287 -0.653 0.000 0.942 487 K CB -0.470 31.735 32.500 -0.492 0.000 0.724 487 K HN 0.222 nan 8.250 nan 0.000 0.446 488 K N 0.963 120.975 120.400 -0.648 0.000 2.057 488 K HA -0.091 4.232 4.320 0.004 0.000 0.206 488 K C 2.087 178.214 176.600 -0.789 0.000 1.050 488 K CA 1.152 57.083 56.287 -0.594 0.000 0.935 488 K CB -0.036 32.157 32.500 -0.511 0.000 0.715 488 K HN 0.056 nan 8.250 nan 0.000 0.439 489 A N 0.695 122.897 122.820 -1.031 0.000 1.858 489 A HA -0.111 4.212 4.320 0.004 0.000 0.216 489 A C 2.246 179.236 177.584 -0.990 0.000 1.190 489 A CA 1.660 52.909 52.037 -1.314 0.000 0.617 489 A CB -0.825 17.539 19.000 -1.060 0.000 0.827 489 A HN 0.157 nan 8.150 nan 0.000 0.443 490 V N 0.666 119.962 119.914 -1.030 0.000 2.282 490 V HA -0.334 3.789 4.120 0.004 0.000 0.249 490 V C 2.606 178.348 176.094 -0.588 0.000 1.057 490 V CA 2.549 64.340 62.300 -0.848 0.000 1.032 490 V CB -0.697 30.549 31.823 -0.961 0.000 0.645 490 V HN 0.716 nan 8.190 nan 0.000 0.447 491 K N -0.040 120.033 120.400 -0.546 0.000 2.147 491 K HA -0.190 4.132 4.320 0.004 0.000 0.205 491 K C 2.245 178.687 176.600 -0.263 0.000 1.049 491 K CA 1.549 57.616 56.287 -0.367 0.000 0.936 491 K CB -0.103 32.208 32.500 -0.316 0.000 0.722 491 K HN 0.380 nan 8.250 nan 0.000 0.446 492 R N -0.638 119.671 120.500 -0.319 0.000 2.276 492 R HA 0.048 4.391 4.340 0.004 0.000 0.203 492 R C 1.810 178.153 176.300 0.072 0.000 1.017 492 R CA 0.650 56.675 56.100 -0.125 0.000 1.010 492 R CB 0.168 30.337 30.300 -0.220 0.000 0.900 492 R HN 0.170 nan 8.270 nan 0.000 0.469 493 A N 0.221 123.032 122.820 -0.015 0.000 2.195 493 A HA 0.178 4.500 4.320 0.004 0.000 0.210 493 A C 0.842 178.438 177.584 0.021 0.000 1.165 493 A CA 0.013 52.062 52.037 0.020 0.000 0.806 493 A CB 0.125 19.086 19.000 -0.065 0.000 0.847 493 A HN 0.094 nan 8.150 nan 0.000 0.482 494 M N -1.160 118.424 119.600 -0.027 0.000 2.247 494 M HA 0.442 4.924 4.480 0.004 0.000 0.326 494 M C 0.963 177.337 176.300 0.124 0.000 1.134 494 M CA 0.538 55.843 55.300 0.008 0.000 1.136 494 M CB 0.659 33.212 32.600 -0.079 0.000 1.454 494 M HN 0.604 nan 8.290 nan 0.000 0.467 495 A N 1.691 124.619 122.820 0.179 0.000 2.560 495 A HA -0.180 4.142 4.320 0.004 0.000 0.299 495 A C 0.690 178.392 177.584 0.198 0.000 1.484 495 A CA 1.098 53.252 52.037 0.195 0.000 0.749 495 A CB -2.050 17.009 19.000 0.098 0.000 1.072 495 A HN 1.120 nan 8.150 nan 0.000 0.426 496 W N 0.007 121.359 121.300 0.087 0.000 2.560 496 W HA 0.131 4.793 4.660 0.003 0.000 0.303 496 W C 0.748 177.310 176.519 0.071 0.000 1.151 496 W CA 1.082 58.460 57.345 0.055 0.000 1.426 496 W CB -0.103 29.383 29.460 0.043 0.000 1.135 496 W HN 0.582 nan 8.180 nan 0.000 0.522 497 E N 2.681 123.011 120.200 0.216 0.000 2.465 497 E HA -0.065 4.288 4.350 0.004 0.000 0.260 497 E C -0.477 176.151 176.600 0.046 0.000 0.980 497 E CA 0.497 56.990 56.400 0.155 0.000 0.927 497 E CB 0.776 30.709 29.700 0.389 0.000 0.934 497 E HN 0.152 nan 8.360 nan 0.000 0.459 498 E N 2.696 122.843 120.200 -0.088 0.000 2.254 498 E HA 0.550 4.903 4.350 0.004 0.000 0.261 498 E C -0.467 176.078 176.600 -0.092 0.000 1.051 498 E CA -0.430 55.843 56.400 -0.212 0.000 0.902 498 E CB 0.608 30.150 29.700 -0.264 0.000 1.168 498 E HN 0.656 nan 8.360 nan 0.000 0.423 499 H N 0.000 118.918 119.070 -0.253 0.000 2.539 499 H HA 0.000 4.558 4.556 0.004 0.000 0.296 499 H CA 0.000 55.941 56.048 -0.178 0.000 1.023 499 H CB 0.000 29.612 29.762 -0.250 0.000 1.292 499 H HN 0.000 nan 8.280 nan 0.000 0.496