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 1bwf_1_O DATA FIRST_RESID 2 DATA SEQUENCE EKKYIVALDQ GTTSSRAVVM DHDANIISVS QREFEQIYPK PGWVEHDPME DATA SEQUENCE IWATQSWTLV EVLAKADISS DQIAAIGITN QRETTIVWEK ETGKPIYNAI DATA SEQUENCE VWQCRRTAEI CEHLKRDGLE DYIRSNTGLV IDPYFSGTKV KWILDHVEGS DATA SEQUENCE RERARRGELL FGTVDTWLIW KMTQGRVHVT DYTNASRTML FNIHTLDWDD DATA SEQUENCE KMLEVLDIPR EMLPEVRRSS EVYGQTNIGX 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 0.000 176.498 176.600 -0.170 0.000 1.382 2 E CA 0.000 56.322 56.400 -0.131 0.000 0.976 2 E CB 0.000 29.643 29.700 -0.095 0.000 0.812 3 K N 3.009 123.310 120.400 -0.166 0.000 2.083 3 K HA 0.188 4.506 4.320 -0.003 0.000 0.246 3 K C 0.775 177.226 176.600 -0.247 0.000 1.160 3 K CA 0.166 56.360 56.287 -0.155 0.000 1.060 3 K CB 0.482 32.938 32.500 -0.075 0.000 1.417 3 K HN 0.110 nan 8.250 nan 0.000 0.329 4 K N 1.031 121.164 120.400 -0.445 0.000 2.305 4 K HA -0.015 4.303 4.320 -0.003 0.000 0.199 4 K C 0.134 176.448 176.600 -0.476 0.000 1.047 4 K CA 1.017 56.939 56.287 -0.608 0.000 0.976 4 K CB 0.230 32.191 32.500 -0.897 0.000 0.765 4 K HN 0.323 nan 8.250 nan 0.000 0.474 5 Y N -0.845 119.593 120.300 0.230 0.000 2.773 5 Y HA 0.554 5.102 4.550 -0.003 0.000 0.323 5 Y C -0.267 175.728 175.900 0.158 0.000 1.183 5 Y CA -1.477 56.756 58.100 0.221 0.000 1.144 5 Y CB 0.950 39.478 38.460 0.113 0.000 1.340 5 Y HN -0.246 nan 8.280 nan 0.000 0.531 6 I N -0.293 120.421 120.570 0.241 0.000 2.994 6 I HA 0.722 4.890 4.170 -0.003 0.000 0.306 6 I C -1.893 174.272 176.117 0.081 0.000 1.195 6 I CA -0.919 60.413 61.300 0.053 0.000 1.001 6 I CB 2.187 40.052 38.000 -0.226 0.000 1.244 6 I HN 0.389 nan 8.210 nan 0.000 0.437 7 V N 5.231 125.182 119.914 0.061 0.000 2.588 7 V HA 0.814 4.932 4.120 -0.003 0.000 0.304 7 V C -0.199 175.920 176.094 0.042 0.000 1.042 7 V CA -0.479 61.851 62.300 0.049 0.000 0.877 7 V CB 1.531 33.381 31.823 0.046 0.000 0.996 7 V HN 0.814 nan 8.190 nan 0.000 0.425 8 A N 5.044 127.884 122.820 0.034 0.000 2.317 8 A HA 0.889 5.207 4.320 -0.003 0.000 0.327 8 A C -1.233 176.360 177.584 0.015 0.000 1.178 8 A CA -0.474 51.579 52.037 0.027 0.000 0.817 8 A CB 0.967 19.982 19.000 0.024 0.000 1.189 8 A HN 0.622 nan 8.150 nan 0.000 0.489 9 L N 2.056 123.285 121.223 0.010 0.000 2.322 9 L HA 0.501 4.839 4.340 -0.003 0.000 0.281 9 L C -0.671 176.203 176.870 0.006 0.000 1.014 9 L CA 0.000 54.841 54.840 0.001 0.000 0.815 9 L CB 1.673 43.728 42.059 -0.007 0.000 1.247 9 L HN 0.700 nan 8.230 nan 0.000 0.421 10 D N 2.669 123.076 120.400 0.012 0.000 2.454 10 D HA 0.146 4.784 4.640 -0.003 0.000 0.247 10 D C -0.798 175.534 176.300 0.053 0.000 1.129 10 D CA -0.359 53.657 54.000 0.026 0.000 0.877 10 D CB 1.009 41.825 40.800 0.026 0.000 1.082 10 D HN 0.214 nan 8.370 nan 0.000 0.537 11 Q N 2.481 122.318 119.800 0.062 0.000 2.406 11 Q HA 0.474 4.813 4.340 -0.003 0.000 0.242 11 Q C -0.268 175.824 176.000 0.152 0.000 1.036 11 Q CA -0.497 55.372 55.803 0.111 0.000 0.904 11 Q CB 0.883 29.674 28.738 0.089 0.000 1.244 11 Q HN 0.574 nan 8.270 nan 0.000 0.478 12 G N 1.853 110.775 108.800 0.203 0.000 2.437 12 G HA2 0.296 4.254 3.960 -0.003 0.000 0.319 12 G HA3 0.296 4.254 3.960 -0.003 0.000 0.319 12 G C 0.724 175.799 174.900 0.292 0.000 1.158 12 G CA -0.343 44.870 45.100 0.188 0.000 0.899 12 G HN 0.580 nan 8.290 nan 0.000 0.502 13 T N 0.111 114.848 114.554 0.304 0.000 2.751 13 T HA -0.213 4.135 4.350 -0.003 0.000 0.268 13 T C 2.261 177.051 174.700 0.150 0.000 1.045 13 T CA 2.325 64.696 62.100 0.452 0.000 1.142 13 T CB -0.214 69.011 68.868 0.595 0.000 0.851 13 T HN 0.768 nan 8.240 nan 0.000 0.474 14 T N -1.950 112.516 114.554 -0.147 0.000 3.043 14 T HA 0.444 4.792 4.350 -0.003 0.000 0.272 14 T C 0.348 174.484 174.700 -0.940 0.000 0.990 14 T CA 0.147 61.926 62.100 -0.535 0.000 0.897 14 T CB 0.311 69.072 68.868 -0.179 0.000 1.111 14 T HN 0.445 nan 8.240 nan 0.000 0.529 15 S N 0.001 115.255 115.700 -0.743 0.000 2.614 15 S HA 0.538 5.006 4.470 -0.003 0.000 0.280 15 S C -1.376 173.349 174.600 0.208 0.000 1.111 15 S CA -0.843 57.172 58.200 -0.309 0.000 0.847 15 S CB 1.138 64.250 63.200 -0.147 0.000 1.079 15 S HN 0.175 nan 8.310 nan 0.000 0.452 16 S N 1.892 117.781 115.700 0.315 0.000 2.525 16 S HA 0.716 5.184 4.470 -0.003 0.000 0.278 16 S C -0.030 174.625 174.600 0.091 0.000 1.234 16 S CA -0.955 57.360 58.200 0.192 0.000 1.058 16 S CB 0.621 63.879 63.200 0.097 0.000 0.983 16 S HN 0.723 nan 8.310 nan 0.000 0.495 17 R N 0.731 121.265 120.500 0.056 0.000 2.912 17 R HA 0.864 5.202 4.340 -0.003 0.000 0.262 17 R C -1.255 175.054 176.300 0.014 0.000 1.057 17 R CA -1.179 54.941 56.100 0.034 0.000 0.981 17 R CB 1.709 32.027 30.300 0.030 0.000 1.201 17 R HN 0.636 nan 8.270 nan 0.000 0.484 18 A N 0.997 123.824 122.820 0.011 0.000 2.429 18 A HA 0.563 4.881 4.320 -0.003 0.000 0.289 18 A C -1.143 176.443 177.584 0.004 0.000 1.043 18 A CA -0.601 51.438 52.037 0.003 0.000 0.722 18 A CB 1.425 20.423 19.000 -0.003 0.000 1.243 18 A HN 0.320 nan 8.150 nan 0.000 0.415 19 V N 1.848 121.765 119.914 0.006 0.000 2.864 19 V HA 0.745 4.863 4.120 -0.003 0.000 0.314 19 V C -0.334 175.763 176.094 0.005 0.000 1.073 19 V CA -0.710 61.593 62.300 0.006 0.000 0.956 19 V CB 1.944 33.776 31.823 0.014 0.000 1.023 19 V HN 0.742 nan 8.190 nan 0.000 0.435 20 V N 3.920 123.829 119.914 -0.009 0.000 2.656 20 V HA 0.743 4.861 4.120 -0.003 0.000 0.307 20 V C -0.386 175.710 176.094 0.003 0.000 1.051 20 V CA -0.404 61.880 62.300 -0.026 0.000 0.893 20 V CB 1.545 33.290 31.823 -0.129 0.000 0.999 20 V HN 0.941 nan 8.190 nan 0.000 0.426 21 M N 2.801 122.447 119.600 0.076 0.000 2.683 21 M HA 0.610 5.088 4.480 -0.003 0.000 0.274 21 M C -1.239 175.253 176.300 0.319 0.000 1.272 21 M CA -0.715 54.678 55.300 0.156 0.000 0.833 21 M CB 2.016 34.720 32.600 0.174 0.000 1.708 21 M HN 0.762 nan 8.290 nan 0.000 0.463 22 D N -1.590 119.016 120.400 0.344 0.000 2.564 22 D HA 0.233 4.871 4.640 -0.003 0.000 0.273 22 D C 0.536 177.088 176.300 0.419 0.000 1.192 22 D CA -0.360 53.899 54.000 0.432 0.000 1.080 22 D CB 0.217 41.241 40.800 0.373 0.000 1.160 22 D HN 0.740 nan 8.370 nan 0.000 0.607 23 H N -1.401 117.872 119.070 0.338 0.000 2.489 23 H HA -0.038 4.516 4.556 -0.003 0.000 0.293 23 H C 0.422 176.004 175.328 0.424 0.000 1.066 23 H CA 1.557 57.819 56.048 0.355 0.000 1.305 23 H CB 0.223 30.051 29.762 0.110 0.000 1.386 23 H HN 0.321 nan 8.280 nan 0.000 0.551 24 D N -0.405 120.214 120.400 0.365 0.000 2.340 24 D HA 0.131 4.769 4.640 -0.003 0.000 0.220 24 D C 0.781 177.210 176.300 0.215 0.000 1.039 24 D CA 0.832 54.986 54.000 0.258 0.000 0.866 24 D CB 0.261 41.174 40.800 0.188 0.000 0.913 24 D HN 0.457 nan 8.370 nan 0.000 0.523 25 A N 1.176 124.174 122.820 0.297 0.000 2.996 25 A HA -0.185 4.133 4.320 -0.003 0.000 0.257 25 A C -0.122 177.566 177.584 0.174 0.000 1.394 25 A CA 0.005 52.194 52.037 0.253 0.000 0.820 25 A CB -2.319 16.754 19.000 0.122 0.000 1.054 25 A HN 0.235 nan 8.150 nan 0.000 0.619 26 N N 0.217 119.022 118.700 0.175 0.000 2.488 26 N HA 0.422 5.160 4.740 -0.003 0.000 0.274 26 N C -0.008 175.568 175.510 0.111 0.000 1.111 26 N CA 0.072 53.197 53.050 0.124 0.000 0.974 26 N CB 1.077 39.634 38.487 0.116 0.000 1.089 26 N HN 0.882 nan 8.380 nan 0.000 0.465 27 I N 2.391 123.008 120.570 0.078 0.000 2.421 27 I HA 0.070 4.238 4.170 -0.003 0.000 0.291 27 I C 0.587 176.723 176.117 0.031 0.000 1.089 27 I CA 0.002 61.335 61.300 0.056 0.000 1.354 27 I CB 0.118 38.146 38.000 0.046 0.000 1.413 27 I HN 0.385 nan 8.210 nan 0.000 0.513 28 I N 5.175 125.750 120.570 0.008 0.000 2.400 28 I HA 0.149 4.317 4.170 -0.003 0.000 0.248 28 I C 0.987 177.075 176.117 -0.048 0.000 1.109 28 I CA 1.060 62.340 61.300 -0.034 0.000 1.425 28 I CB -0.478 37.456 38.000 -0.110 0.000 1.094 28 I HN 0.782 nan 8.210 nan 0.000 0.425 29 S N -1.077 114.593 115.700 -0.049 0.000 2.547 29 S HA 0.644 5.112 4.470 -0.003 0.000 0.270 29 S C -1.548 173.037 174.600 -0.024 0.000 1.150 29 S CA -0.607 57.569 58.200 -0.040 0.000 0.850 29 S CB 1.280 64.443 63.200 -0.062 0.000 1.118 29 S HN -0.231 nan 8.310 nan 0.000 0.461 30 V N 3.134 123.040 119.914 -0.014 0.000 2.482 30 V HA 0.671 4.789 4.120 -0.003 0.000 0.295 30 V C 0.182 176.277 176.094 0.001 0.000 1.026 30 V CA -0.520 61.778 62.300 -0.004 0.000 0.856 30 V CB 1.286 33.110 31.823 0.002 0.000 1.001 30 V HN 0.901 nan 8.190 nan 0.000 0.424 31 S N 4.008 119.712 115.700 0.007 0.000 2.722 31 S HA 0.765 5.233 4.470 -0.003 0.000 0.292 31 S C -0.724 173.892 174.600 0.027 0.000 1.135 31 S CA -0.357 57.854 58.200 0.018 0.000 1.003 31 S CB 1.730 64.946 63.200 0.027 0.000 1.067 31 S HN 0.845 nan 8.310 nan 0.000 0.546 32 Q N 2.364 122.187 119.800 0.039 0.000 2.842 32 Q HA 0.166 4.504 4.340 -0.003 0.000 0.215 32 Q C -1.762 174.273 176.000 0.058 0.000 0.764 32 Q CA -0.260 55.570 55.803 0.045 0.000 0.994 32 Q CB 0.596 29.351 28.738 0.027 0.000 1.554 32 Q HN 0.788 nan 8.270 nan 0.000 0.475 33 R N 1.829 122.388 120.500 0.097 0.000 2.407 33 R HA 0.359 4.697 4.340 -0.003 0.000 0.303 33 R C -0.209 176.152 176.300 0.102 0.000 0.981 33 R CA -0.702 55.465 56.100 0.111 0.000 0.905 33 R CB 1.695 32.103 30.300 0.180 0.000 1.099 33 R HN 0.469 nan 8.270 nan 0.000 0.459 34 E N 3.187 123.409 120.200 0.036 0.000 2.366 34 E HA 0.139 4.487 4.350 -0.003 0.000 0.266 34 E C -0.878 175.709 176.600 -0.021 0.000 1.051 34 E CA -0.052 56.303 56.400 -0.074 0.000 0.884 34 E CB 0.666 30.315 29.700 -0.085 0.000 1.006 34 E HN 0.329 nan 8.360 nan 0.000 0.417 35 F N -0.329 119.609 119.950 -0.020 0.000 2.631 35 F HA 0.464 4.989 4.527 -0.004 0.000 0.328 35 F C 0.027 175.802 175.800 -0.041 0.000 1.067 35 F CA -1.340 56.643 58.000 -0.028 0.000 0.969 35 F CB 0.457 39.425 39.000 -0.055 0.000 1.332 35 F HN 0.264 nan 8.300 nan 0.000 0.490 36 E N 1.300 121.641 120.200 0.234 0.000 2.316 36 E HA 0.123 4.471 4.350 -0.003 0.000 0.275 36 E C -0.944 175.747 176.600 0.153 0.000 1.029 36 E CA -0.611 55.863 56.400 0.124 0.000 0.871 36 E CB 0.717 30.477 29.700 0.101 0.000 1.022 36 E HN 0.518 nan 8.360 nan 0.000 0.418 37 Q N 3.510 123.316 119.800 0.010 0.000 2.261 37 Q HA 0.344 4.682 4.340 -0.003 0.000 0.252 37 Q C -0.447 175.294 176.000 -0.431 0.000 0.915 37 Q CA -0.363 55.356 55.803 -0.140 0.000 0.915 37 Q CB 1.353 29.931 28.738 -0.266 0.000 1.204 37 Q HN 0.495 nan 8.270 nan 0.000 0.421 38 I N 2.643 122.928 120.570 -0.475 0.000 2.382 38 I HA 0.184 4.352 4.170 -0.003 0.000 0.286 38 I C -1.082 174.786 176.117 -0.414 0.000 1.002 38 I CA -0.580 60.495 61.300 -0.376 0.000 1.135 38 I CB 0.878 38.803 38.000 -0.125 0.000 1.288 38 I HN 0.405 nan 8.210 nan 0.000 0.448 39 Y N 7.527 127.857 120.300 0.049 0.000 2.842 39 Y HA 0.335 4.883 4.550 -0.004 0.000 0.334 39 Y C -1.568 174.359 175.900 0.044 0.000 1.019 39 Y CA -2.469 55.660 58.100 0.048 0.000 1.258 39 Y CB -0.032 38.448 38.460 0.032 0.000 1.106 39 Y HN 0.480 nan 8.280 nan 0.000 0.545 40 P HA -0.206 nan 4.420 nan 0.000 0.216 40 P C 0.001 177.302 177.300 0.001 0.000 1.154 40 P CA 1.673 64.846 63.100 0.121 0.000 0.865 40 P CB 0.690 32.545 31.700 0.258 0.000 0.789 41 K N -2.763 117.603 120.400 -0.056 0.000 2.617 41 K HA 0.425 4.743 4.320 -0.003 0.000 0.293 41 K C -3.226 173.268 176.600 -0.177 0.000 1.034 41 K CA -2.091 54.053 56.287 -0.238 0.000 0.884 41 K CB 0.822 32.967 32.500 -0.592 0.000 1.541 41 K HN -0.345 nan 8.250 nan 0.000 0.409 42 P HA -0.003 nan 4.420 nan 0.000 0.260 42 P C 0.602 177.907 177.300 0.009 0.000 1.172 42 P CA 1.810 64.863 63.100 -0.078 0.000 0.760 42 P CB 0.311 31.969 31.700 -0.070 0.000 0.773 43 G N 1.542 110.407 108.800 0.107 0.000 2.253 43 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.251 43 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.251 43 G C -0.620 174.510 174.900 0.383 0.000 0.998 43 G CA -0.451 44.779 45.100 0.216 0.000 0.621 43 G HN 0.392 nan 8.290 nan 0.000 0.524 44 W N 0.563 121.834 121.300 -0.048 0.000 2.433 44 W HA 0.718 5.376 4.660 -0.003 0.000 0.315 44 W C -0.045 176.457 176.519 -0.028 0.000 1.087 44 W CA -1.412 55.888 57.345 -0.075 0.000 1.205 44 W CB 1.465 30.880 29.460 -0.074 0.000 1.288 44 W HN 0.298 nan 8.180 nan 0.000 0.504 45 V N 2.953 122.901 119.914 0.056 0.000 2.686 45 V HA 0.528 4.646 4.120 -0.003 0.000 0.306 45 V C -0.467 175.482 176.094 -0.241 0.000 1.065 45 V CA -1.303 60.947 62.300 -0.083 0.000 0.894 45 V CB 1.644 33.371 31.823 -0.161 0.000 1.004 45 V HN 0.535 nan 8.190 nan 0.000 0.424 46 E N 3.015 123.063 120.200 -0.253 0.000 2.433 46 E HA 0.732 5.080 4.350 -0.003 0.000 0.273 46 E C -1.593 174.853 176.600 -0.256 0.000 0.950 46 E CA -1.082 55.160 56.400 -0.264 0.000 0.796 46 E CB 2.461 32.084 29.700 -0.128 0.000 1.330 46 E HN 0.712 nan 8.360 nan 0.000 0.455 47 H N 0.067 119.094 119.070 -0.072 0.000 2.865 47 H HA 0.239 4.793 4.556 -0.003 0.000 0.372 47 H C -1.200 174.065 175.328 -0.105 0.000 1.173 47 H CA -0.905 55.115 56.048 -0.048 0.000 1.147 47 H CB 1.722 31.467 29.762 -0.029 0.000 1.805 47 H HN 0.524 nan 8.280 nan 0.000 0.553 48 D N 2.866 123.294 120.400 0.046 0.000 2.339 48 D HA 0.085 4.723 4.640 -0.003 0.000 0.241 48 D C -1.702 174.550 176.300 -0.081 0.000 1.183 48 D CA -1.615 52.366 54.000 -0.031 0.000 0.859 48 D CB 1.530 42.330 40.800 -0.000 0.000 1.067 48 D HN 0.148 nan 8.370 nan 0.000 0.484 49 P HA -0.182 nan 4.420 nan 0.000 0.218 49 P C 1.645 178.971 177.300 0.044 0.000 1.146 49 P CA 1.221 64.163 63.100 -0.263 0.000 0.820 49 P CB 0.132 31.454 31.700 -0.630 0.000 0.778 50 M N -0.787 118.881 119.600 0.112 0.000 2.193 50 M HA -0.095 4.383 4.480 -0.003 0.000 0.265 50 M C 2.300 178.733 176.300 0.220 0.000 1.071 50 M CA 1.525 57.007 55.300 0.302 0.000 1.140 50 M CB -1.552 31.189 32.600 0.237 0.000 1.369 50 M HN 0.096 nan 8.290 nan 0.000 0.423 51 E N 1.613 121.858 120.200 0.075 0.000 2.049 51 E HA -0.229 4.119 4.350 -0.003 0.000 0.198 51 E C 1.964 178.474 176.600 -0.150 0.000 1.007 51 E CA 1.858 58.265 56.400 0.011 0.000 0.809 51 E CB -0.356 29.352 29.700 0.014 0.000 0.749 51 E HN 0.446 nan 8.360 nan 0.000 0.450 52 I N 0.849 121.219 120.570 -0.333 0.000 2.145 52 I HA -0.305 3.863 4.170 -0.003 0.000 0.244 52 I C 2.484 178.506 176.117 -0.159 0.000 1.075 52 I CA 2.079 63.070 61.300 -0.515 0.000 1.332 52 I CB -0.567 37.201 38.000 -0.387 0.000 1.033 52 I HN 0.480 nan 8.210 nan 0.000 0.410 53 W N 1.778 123.005 121.300 -0.122 0.000 2.381 53 W HA -0.244 4.415 4.660 -0.003 0.000 0.321 53 W C 2.638 178.911 176.519 -0.411 0.000 1.196 53 W CA 1.450 58.684 57.345 -0.184 0.000 1.304 53 W CB -0.447 28.974 29.460 -0.065 0.000 1.166 53 W HN 0.173 nan 8.180 nan 0.000 0.473 54 A N 1.762 124.212 122.820 -0.617 0.000 1.870 54 A HA -0.403 3.915 4.320 -0.003 0.000 0.219 54 A C 2.038 178.609 177.584 -1.688 0.000 1.224 54 A CA 4.144 55.593 52.037 -0.980 0.000 0.650 54 A CB -1.773 17.272 19.000 0.074 0.000 0.836 54 A HN 0.560 nan 8.150 nan 0.000 0.454 55 T N -2.355 111.846 114.554 -0.589 0.000 2.592 55 T HA -0.378 3.970 4.350 -0.003 0.000 0.267 55 T C 1.881 176.294 174.700 -0.477 0.000 1.060 55 T CA 2.148 64.107 62.100 -0.236 0.000 1.167 55 T CB -0.725 68.214 68.868 0.117 0.000 0.863 55 T HN 0.428 nan 8.240 nan 0.000 0.431 56 Q N 1.974 121.490 119.800 -0.474 0.000 2.118 56 Q HA -0.184 4.154 4.340 -0.003 0.000 0.211 56 Q C 2.482 178.166 176.000 -0.526 0.000 0.998 56 Q CA 2.735 58.303 55.803 -0.393 0.000 0.872 56 Q CB -0.982 27.567 28.738 -0.314 0.000 0.925 56 Q HN 0.834 nan 8.270 nan 0.000 0.414 57 S N -0.934 114.148 115.700 -1.029 0.000 2.356 57 S HA -0.190 4.278 4.470 -0.003 0.000 0.223 57 S C 1.761 176.171 174.600 -0.317 0.000 1.032 57 S CA 1.200 58.850 58.200 -0.917 0.000 1.005 57 S CB -1.252 61.043 63.200 -1.507 0.000 0.867 57 S HN 0.603 nan 8.310 nan 0.000 0.449 58 W N 2.476 123.637 121.300 -0.231 0.000 2.289 58 W HA -0.252 4.406 4.660 -0.003 0.000 0.331 58 W C 2.979 179.436 176.519 -0.104 0.000 1.283 58 W CA 1.101 58.363 57.345 -0.139 0.000 1.252 58 W CB -1.610 27.782 29.460 -0.112 0.000 1.153 58 W HN 0.270 nan 8.180 nan 0.000 0.467 59 T N 1.374 116.029 114.554 0.168 0.000 2.594 59 T HA -0.351 3.997 4.350 -0.003 0.000 0.266 59 T C 1.581 176.295 174.700 0.024 0.000 1.070 59 T CA 1.739 63.876 62.100 0.063 0.000 1.166 59 T CB -1.186 67.690 68.868 0.013 0.000 0.862 59 T HN -0.032 nan 8.240 nan 0.000 0.436 60 L N 1.621 122.827 121.223 -0.029 0.000 1.950 60 L HA -0.162 4.176 4.340 -0.003 0.000 0.233 60 L C 2.668 179.544 176.870 0.009 0.000 1.090 60 L CA 1.615 56.437 54.840 -0.029 0.000 0.809 60 L CB -1.367 40.646 42.059 -0.076 0.000 0.905 60 L HN 0.237 nan 8.230 nan 0.000 0.439 61 V N -0.081 119.851 119.914 0.030 0.000 2.222 61 V HA -0.407 3.711 4.120 -0.003 0.000 0.252 61 V C 2.567 178.689 176.094 0.047 0.000 1.060 61 V CA 2.319 64.652 62.300 0.054 0.000 1.027 61 V CB -0.947 30.939 31.823 0.104 0.000 0.644 61 V HN 0.690 nan 8.190 nan 0.000 0.448 62 E N -0.198 120.044 120.200 0.070 0.000 2.197 62 E HA -0.253 4.095 4.350 -0.003 0.000 0.205 62 E C 1.748 178.358 176.600 0.017 0.000 1.029 62 E CA 2.197 58.623 56.400 0.042 0.000 0.828 62 E CB -0.384 29.351 29.700 0.058 0.000 0.737 62 E HN 0.455 nan 8.360 nan 0.000 0.464 63 V N -0.051 119.871 119.914 0.013 0.000 2.232 63 V HA -0.300 3.818 4.120 -0.003 0.000 0.237 63 V C 2.311 178.394 176.094 -0.018 0.000 1.035 63 V CA 1.996 64.291 62.300 -0.008 0.000 0.988 63 V CB -0.913 30.901 31.823 -0.016 0.000 0.636 63 V HN 0.275 nan 8.190 nan 0.000 0.456 64 L N 1.077 122.290 121.223 -0.016 0.000 2.082 64 L HA -0.308 4.030 4.340 -0.003 0.000 0.223 64 L C 2.596 179.462 176.870 -0.007 0.000 1.086 64 L CA 2.701 57.533 54.840 -0.014 0.000 0.793 64 L CB -1.758 40.309 42.059 0.012 0.000 0.896 64 L HN 0.366 nan 8.230 nan 0.000 0.441 65 A N 0.746 123.567 122.820 0.002 0.000 1.859 65 A HA -0.261 4.057 4.320 -0.003 0.000 0.217 65 A C 2.060 179.640 177.584 -0.007 0.000 1.198 65 A CA 2.343 54.381 52.037 0.001 0.000 0.629 65 A CB -0.793 18.209 19.000 0.002 0.000 0.830 65 A HN 0.639 nan 8.150 nan 0.000 0.446 66 K N -0.503 119.890 120.400 -0.012 0.000 2.668 66 K HA 0.369 4.687 4.320 -0.003 0.000 0.204 66 K C 0.613 177.198 176.600 -0.025 0.000 1.016 66 K CA 0.786 57.063 56.287 -0.017 0.000 1.131 66 K CB -0.188 32.302 32.500 -0.016 0.000 0.891 66 K HN 0.357 nan 8.250 nan 0.000 0.499 67 A N 1.159 123.961 122.820 -0.030 0.000 2.664 67 A HA 0.094 4.412 4.320 -0.003 0.000 0.222 67 A C -0.479 177.093 177.584 -0.019 0.000 1.320 67 A CA -0.152 51.859 52.037 -0.043 0.000 1.029 67 A CB 0.413 19.355 19.000 -0.097 0.000 1.318 67 A HN 0.439 nan 8.150 nan 0.000 0.589 68 D N 0.102 120.500 120.400 -0.004 0.000 2.800 68 D HA -0.149 4.489 4.640 -0.003 0.000 0.232 68 D C -0.371 175.954 176.300 0.041 0.000 1.137 68 D CA 0.843 54.853 54.000 0.017 0.000 0.718 68 D CB -1.246 39.566 40.800 0.020 0.000 1.084 68 D HN 0.295 nan 8.370 nan 0.000 0.432 69 I N 0.668 121.259 120.570 0.035 0.000 2.428 69 I HA 0.290 4.458 4.170 -0.003 0.000 0.296 69 I C 1.029 177.198 176.117 0.086 0.000 0.985 69 I CA -0.929 60.424 61.300 0.090 0.000 1.260 69 I CB 1.648 39.662 38.000 0.022 0.000 1.389 69 I HN -0.147 nan 8.210 nan 0.000 0.484 70 S N 2.404 118.174 115.700 0.116 0.000 2.638 70 S HA 0.371 4.839 4.470 -0.003 0.000 0.302 70 S C 1.052 175.707 174.600 0.093 0.000 1.096 70 S CA -0.649 57.601 58.200 0.083 0.000 0.953 70 S CB 1.527 64.764 63.200 0.060 0.000 1.107 70 S HN 0.588 nan 8.310 nan 0.000 0.503 71 S N 1.941 117.681 115.700 0.067 0.000 2.432 71 S HA -0.267 4.201 4.470 -0.003 0.000 0.243 71 S C 1.434 176.073 174.600 0.064 0.000 1.069 71 S CA 2.089 60.327 58.200 0.063 0.000 1.047 71 S CB -0.746 62.480 63.200 0.044 0.000 0.854 71 S HN 0.915 nan 8.310 nan 0.000 0.474 72 D N 1.698 122.131 120.400 0.055 0.000 2.234 72 D HA -0.139 4.499 4.640 -0.003 0.000 0.205 72 D C 1.726 178.044 176.300 0.031 0.000 0.962 72 D CA 0.764 54.786 54.000 0.036 0.000 0.855 72 D CB -0.429 40.383 40.800 0.020 0.000 0.951 72 D HN 0.650 nan 8.370 nan 0.000 0.500 73 Q N 0.920 120.759 119.800 0.065 0.000 2.280 73 Q HA 0.158 4.496 4.340 -0.003 0.000 0.201 73 Q C 0.571 176.587 176.000 0.026 0.000 0.890 73 Q CA -0.216 55.582 55.803 -0.008 0.000 0.947 73 Q CB -0.156 28.550 28.738 -0.053 0.000 1.081 73 Q HN 0.410 nan 8.270 nan 0.000 0.502 74 I N -2.540 118.115 120.570 0.141 0.000 2.378 74 I HA 0.644 4.812 4.170 -0.003 0.000 0.291 74 I C 0.847 177.054 176.117 0.151 0.000 0.992 74 I CA -0.861 60.560 61.300 0.201 0.000 1.154 74 I CB 1.590 39.737 38.000 0.245 0.000 1.315 74 I HN -0.107 nan 8.210 nan 0.000 0.448 75 A N 4.967 127.916 122.820 0.215 0.000 1.823 75 A HA 0.501 4.819 4.320 -0.003 0.000 0.214 75 A C 1.374 179.047 177.584 0.148 0.000 1.227 75 A CA 1.719 53.886 52.037 0.217 0.000 0.616 75 A CB -0.975 18.317 19.000 0.486 0.000 0.874 75 A HN 1.056 nan 8.150 nan 0.000 0.455 76 A N -1.914 120.985 122.820 0.131 0.000 2.616 76 A HA 0.759 5.077 4.320 -0.003 0.000 0.253 76 A C -0.741 176.887 177.584 0.074 0.000 1.239 76 A CA -0.552 51.539 52.037 0.090 0.000 0.914 76 A CB 0.645 19.697 19.000 0.086 0.000 1.454 76 A HN 0.475 nan 8.150 nan 0.000 0.460 77 I N 0.622 121.236 120.570 0.073 0.000 2.493 77 I HA 0.421 4.589 4.170 -0.003 0.000 0.279 77 I C 0.562 176.725 176.117 0.077 0.000 1.045 77 I CA -0.278 61.062 61.300 0.066 0.000 1.106 77 I CB 1.610 39.646 38.000 0.060 0.000 1.216 77 I HN 0.731 nan 8.210 nan 0.000 0.459 78 G N 6.748 115.590 108.800 0.070 0.000 2.537 78 G HA2 0.758 4.716 3.960 -0.003 0.000 0.273 78 G HA3 0.758 4.716 3.960 -0.003 0.000 0.273 78 G C -0.528 174.399 174.900 0.045 0.000 1.189 78 G CA -0.311 44.832 45.100 0.072 0.000 0.881 78 G HN 0.460 nan 8.290 nan 0.000 0.535 79 I N 0.337 120.923 120.570 0.027 0.000 2.656 79 I HA 0.379 4.547 4.170 -0.003 0.000 0.292 79 I C -0.565 175.539 176.117 -0.023 0.000 1.144 79 I CA -0.662 60.637 61.300 -0.001 0.000 1.038 79 I CB 2.734 40.724 38.000 -0.016 0.000 1.244 79 I HN 0.581 nan 8.210 nan 0.000 0.420 80 T N 2.595 117.138 114.554 -0.018 0.000 2.903 80 T HA 0.659 5.007 4.350 -0.003 0.000 0.299 80 T C -0.803 173.890 174.700 -0.011 0.000 1.093 80 T CA -1.033 61.051 62.100 -0.027 0.000 1.002 80 T CB 2.395 71.245 68.868 -0.030 0.000 1.127 80 T HN 0.851 nan 8.240 nan 0.000 0.488 81 N N -0.069 118.618 118.700 -0.022 0.000 3.277 81 N HA 0.417 5.155 4.740 -0.003 0.000 0.278 81 N C -1.502 173.998 175.510 -0.017 0.000 1.544 81 N CA -1.425 51.630 53.050 0.008 0.000 0.869 81 N CB 0.973 39.478 38.487 0.031 0.000 1.584 81 N HN 0.732 nan 8.380 nan 0.000 0.564 82 Q N -0.349 119.473 119.800 0.037 0.000 2.327 82 Q HA 0.382 4.720 4.340 -0.003 0.000 0.254 82 Q C 0.084 176.075 176.000 -0.015 0.000 0.952 82 Q CA -0.527 55.281 55.803 0.008 0.000 0.884 82 Q CB 1.758 30.621 28.738 0.208 0.000 1.224 82 Q HN 0.514 nan 8.270 nan 0.000 0.422 83 R N 0.972 121.373 120.500 -0.164 0.000 2.210 83 R HA -0.034 4.304 4.340 -0.003 0.000 0.203 83 R C 0.709 177.028 176.300 0.031 0.000 1.010 83 R CA 0.843 56.880 56.100 -0.105 0.000 1.008 83 R CB 0.434 30.605 30.300 -0.215 0.000 0.923 83 R HN 0.676 nan 8.270 nan 0.000 0.469 84 E N -0.829 119.493 120.200 0.203 0.000 2.413 84 E HA 0.083 4.431 4.350 -0.003 0.000 0.203 84 E C -0.246 176.480 176.600 0.211 0.000 0.957 84 E CA 0.210 56.737 56.400 0.211 0.000 0.950 84 E CB 0.522 30.360 29.700 0.230 0.000 0.957 84 E HN -0.011 nan 8.360 nan 0.000 0.497 85 T N 2.011 116.727 114.554 0.269 0.000 2.723 85 T HA -0.031 4.317 4.350 -0.003 0.000 0.260 85 T C 0.075 174.819 174.700 0.073 0.000 1.019 85 T CA 0.740 62.941 62.100 0.167 0.000 1.155 85 T CB 0.117 69.139 68.868 0.257 0.000 1.024 85 T HN -0.036 nan 8.240 nan 0.000 0.491 86 T N 4.520 119.091 114.554 0.029 0.000 2.794 86 T HA 0.633 4.981 4.350 -0.003 0.000 0.280 86 T C 0.047 174.711 174.700 -0.060 0.000 0.987 86 T CA -0.593 61.510 62.100 0.005 0.000 0.993 86 T CB 0.592 69.539 68.868 0.132 0.000 0.939 86 T HN 0.392 nan 8.240 nan 0.000 0.449 87 I N 1.814 122.300 120.570 -0.139 0.000 2.785 87 I HA 0.731 4.899 4.170 -0.003 0.000 0.302 87 I C -0.773 175.410 176.117 0.110 0.000 1.069 87 I CA -1.098 60.148 61.300 -0.090 0.000 1.045 87 I CB 2.251 40.038 38.000 -0.356 0.000 1.236 87 I HN 0.280 nan 8.210 nan 0.000 0.429 88 V N 3.524 123.548 119.914 0.184 0.000 2.624 88 V HA 0.439 4.557 4.120 -0.003 0.000 0.294 88 V C -1.598 174.596 176.094 0.166 0.000 1.077 88 V CA -0.410 61.964 62.300 0.124 0.000 0.905 88 V CB 1.338 33.209 31.823 0.081 0.000 1.025 88 V HN 0.884 nan 8.190 nan 0.000 0.440 89 W N 2.120 123.300 121.300 -0.201 0.000 2.950 89 W HA 0.776 5.434 4.660 -0.003 0.000 0.340 89 W C -0.319 176.089 176.519 -0.184 0.000 1.139 89 W CA -1.048 56.176 57.345 -0.201 0.000 1.188 89 W CB 1.011 30.313 29.460 -0.264 0.000 1.426 89 W HN 0.466 nan 8.180 nan 0.000 0.531 90 E N 2.940 123.165 120.200 0.042 0.000 2.491 90 E HA -0.122 4.226 4.350 -0.003 0.000 0.250 90 E C 1.290 177.900 176.600 0.016 0.000 1.061 90 E CA 0.219 56.617 56.400 -0.002 0.000 0.942 90 E CB 0.787 30.531 29.700 0.074 0.000 0.957 90 E HN 0.458 nan 8.360 nan 0.000 0.480 91 K N 3.561 123.883 120.400 -0.130 0.000 2.155 91 K HA -0.169 4.149 4.320 -0.003 0.000 0.203 91 K C 1.067 177.807 176.600 0.233 0.000 1.052 91 K CA 1.216 57.492 56.287 -0.019 0.000 0.948 91 K CB 0.287 32.715 32.500 -0.119 0.000 0.728 91 K HN 0.417 nan 8.250 nan 0.000 0.448 92 E N -0.356 119.930 120.200 0.144 0.000 2.016 92 E HA -0.139 4.209 4.350 -0.003 0.000 0.190 92 E C 1.897 178.622 176.600 0.208 0.000 0.985 92 E CA 2.035 58.532 56.400 0.162 0.000 0.802 92 E CB -0.234 29.522 29.700 0.093 0.000 0.762 92 E HN 0.407 nan 8.360 nan 0.000 0.448 93 T N -1.481 113.177 114.554 0.174 0.000 2.737 93 T HA -0.141 4.207 4.350 -0.003 0.000 0.269 93 T C 1.537 176.398 174.700 0.268 0.000 1.040 93 T CA 1.580 63.786 62.100 0.177 0.000 1.142 93 T CB -0.607 68.340 68.868 0.131 0.000 0.861 93 T HN 0.407 nan 8.240 nan 0.000 0.456 94 G N 1.460 110.492 108.800 0.387 0.000 2.225 94 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.264 94 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.264 94 G C -0.198 174.920 174.900 0.363 0.000 1.060 94 G CA 0.559 46.016 45.100 0.594 0.000 0.833 94 G HN 1.006 nan 8.290 nan 0.000 0.498 95 K N 0.040 120.623 120.400 0.306 0.000 2.426 95 K HA 0.724 5.042 4.320 -0.003 0.000 0.251 95 K C -2.877 173.847 176.600 0.206 0.000 0.941 95 K CA -2.404 54.008 56.287 0.209 0.000 0.808 95 K CB 3.032 35.623 32.500 0.151 0.000 1.265 95 K HN -0.035 nan 8.250 nan 0.000 0.432 96 P HA 0.088 nan 4.420 nan 0.000 0.271 96 P C 0.247 177.592 177.300 0.075 0.000 1.216 96 P CA -0.213 62.913 63.100 0.042 0.000 0.776 96 P CB 0.310 31.911 31.700 -0.166 0.000 0.881 97 I N -0.574 120.062 120.570 0.109 0.000 3.904 97 I HA 0.477 4.645 4.170 -0.003 0.000 0.333 97 I C -0.633 175.623 176.117 0.233 0.000 1.361 97 I CA -0.253 61.126 61.300 0.131 0.000 1.116 97 I CB -0.236 37.825 38.000 0.101 0.000 1.028 97 I HN 0.125 nan 8.210 nan 0.000 0.398 98 Y N 0.495 120.810 120.300 0.024 0.000 2.484 98 Y HA 0.215 4.763 4.550 -0.003 0.000 0.341 98 Y C -0.729 175.149 175.900 -0.035 0.000 1.333 98 Y CA -1.034 57.084 58.100 0.031 0.000 1.390 98 Y CB 0.447 38.963 38.460 0.094 0.000 1.321 98 Y HN 0.061 nan 8.280 nan 0.000 0.487 99 N N 2.567 121.052 118.700 -0.358 0.000 2.181 99 N HA 0.174 4.912 4.740 -0.003 0.000 0.251 99 N C -0.054 175.436 175.510 -0.033 0.000 1.234 99 N CA 1.268 54.176 53.050 -0.238 0.000 0.835 99 N CB 0.661 38.933 38.487 -0.358 0.000 1.082 99 N HN 0.782 nan 8.380 nan 0.000 0.460 100 A N 2.263 125.024 122.820 -0.099 0.000 2.425 100 A HA 0.385 4.703 4.320 -0.003 0.000 0.242 100 A C 0.384 177.911 177.584 -0.095 0.000 1.077 100 A CA -0.083 51.900 52.037 -0.090 0.000 0.781 100 A CB 0.152 19.076 19.000 -0.126 0.000 1.020 100 A HN 0.646 nan 8.150 nan 0.000 0.494 101 I N 2.436 122.945 120.570 -0.101 0.000 2.420 101 I HA 0.192 4.360 4.170 -0.003 0.000 0.282 101 I C -0.358 175.655 176.117 -0.172 0.000 1.019 101 I CA -0.721 60.466 61.300 -0.188 0.000 1.130 101 I CB 1.508 39.341 38.000 -0.277 0.000 1.262 101 I HN 0.405 nan 8.210 nan 0.000 0.454 102 V N 5.615 125.372 119.914 -0.263 0.000 2.901 102 V HA -0.122 3.996 4.120 -0.003 0.000 0.307 102 V C 1.420 177.374 176.094 -0.232 0.000 1.084 102 V CA -0.222 61.940 62.300 -0.231 0.000 1.184 102 V CB 0.081 31.619 31.823 -0.475 0.000 0.941 102 V HN 0.962 nan 8.190 nan 0.000 0.493 103 W N 2.283 123.598 121.300 0.025 0.000 2.292 103 W HA -0.325 4.333 4.660 -0.004 0.000 0.304 103 W C 1.727 178.250 176.519 0.006 0.000 1.228 103 W CA 1.549 58.973 57.345 0.131 0.000 1.241 103 W CB -1.094 28.572 29.460 0.344 0.000 1.142 103 W HN 0.736 nan 8.180 nan 0.000 0.520 104 Q N 0.925 119.963 119.800 -1.270 0.000 2.077 104 Q HA -0.181 4.157 4.340 -0.003 0.000 0.206 104 Q C 1.380 176.978 176.000 -0.670 0.000 0.989 104 Q CA 2.130 57.169 55.803 -1.274 0.000 0.853 104 Q CB -0.336 27.648 28.738 -1.257 0.000 0.907 104 Q HN 0.268 nan 8.270 nan 0.000 0.418 105 C N 1.596 120.604 119.300 -0.487 0.000 2.611 105 C HA 0.008 4.466 4.460 -0.003 0.000 0.416 105 C C 0.929 175.726 174.990 -0.322 0.000 1.366 105 C CA 0.004 58.812 59.018 -0.350 0.000 1.761 105 C CB -0.272 27.237 27.740 -0.384 0.000 2.619 105 C HN 0.471 nan 8.230 nan 0.000 0.606 106 R N 4.331 124.690 120.500 -0.235 0.000 2.546 106 R HA 0.062 4.400 4.340 -0.003 0.000 0.320 106 R C 2.035 178.213 176.300 -0.203 0.000 1.021 106 R CA -0.316 55.672 56.100 -0.186 0.000 1.088 106 R CB -0.220 30.030 30.300 -0.084 0.000 1.278 106 R HN 0.802 nan 8.270 nan 0.000 0.557 107 R N 1.434 121.597 120.500 -0.562 0.000 2.152 107 R HA -0.076 4.262 4.340 -0.003 0.000 0.232 107 R C 0.606 176.698 176.300 -0.348 0.000 1.117 107 R CA 1.847 57.498 56.100 -0.748 0.000 0.981 107 R CB -0.583 28.393 30.300 -2.207 0.000 0.870 107 R HN -0.042 nan 8.270 nan 0.000 0.451 108 T N -1.558 112.822 114.554 -0.290 0.000 3.658 108 T HA 0.371 4.719 4.350 -0.003 0.000 0.250 108 T C 1.400 176.118 174.700 0.031 0.000 1.060 108 T CA 0.274 62.332 62.100 -0.069 0.000 0.962 108 T CB 0.474 69.310 68.868 -0.054 0.000 1.075 108 T HN 0.346 nan 8.240 nan 0.000 0.610 109 A N 1.519 124.370 122.820 0.052 0.000 1.843 109 A HA 0.047 4.365 4.320 -0.003 0.000 0.213 109 A C 2.207 179.878 177.584 0.145 0.000 1.202 109 A CA 1.198 53.289 52.037 0.090 0.000 0.607 109 A CB -0.697 18.363 19.000 0.101 0.000 0.847 109 A HN 0.546 nan 8.150 nan 0.000 0.445 110 E N 0.186 120.499 120.200 0.188 0.000 2.028 110 E HA -0.244 4.104 4.350 -0.003 0.000 0.217 110 E C 1.709 178.505 176.600 0.326 0.000 1.039 110 E CA 2.143 58.689 56.400 0.245 0.000 0.882 110 E CB -0.448 29.402 29.700 0.249 0.000 0.794 110 E HN 0.529 nan 8.360 nan 0.000 0.488 111 I N 0.230 120.949 120.570 0.249 0.000 2.419 111 I HA -0.548 3.620 4.170 -0.003 0.000 0.229 111 I C 2.558 178.821 176.117 0.243 0.000 0.948 111 I CA 1.881 63.294 61.300 0.188 0.000 1.247 111 I CB -1.037 37.026 38.000 0.104 0.000 0.956 111 I HN 0.445 nan 8.210 nan 0.000 0.388 112 C N 0.416 119.822 119.300 0.177 0.000 2.369 112 C HA -0.235 4.223 4.460 -0.003 0.000 0.273 112 C C 2.760 177.846 174.990 0.160 0.000 1.172 112 C CA 1.350 60.462 59.018 0.157 0.000 1.791 112 C CB -1.248 26.573 27.740 0.135 0.000 2.086 112 C HN 0.536 nan 8.230 nan 0.000 0.459 113 E N -0.193 120.103 120.200 0.160 0.000 2.038 113 E HA -0.162 4.186 4.350 -0.003 0.000 0.195 113 E C 1.786 178.413 176.600 0.045 0.000 1.000 113 E CA 1.269 57.719 56.400 0.084 0.000 0.803 113 E CB -0.841 28.882 29.700 0.037 0.000 0.750 113 E HN 0.744 nan 8.360 nan 0.000 0.448 114 H N 0.602 119.710 119.070 0.063 0.000 2.296 114 H HA -0.209 4.345 4.556 -0.004 0.000 0.291 114 H C 2.375 177.732 175.328 0.047 0.000 1.074 114 H CA 1.900 57.978 56.048 0.050 0.000 1.176 114 H CB -0.589 29.198 29.762 0.043 0.000 1.357 114 H HN 0.066 nan 8.280 nan 0.000 0.520 115 L N 1.286 122.626 121.223 0.195 0.000 2.085 115 L HA -0.278 4.060 4.340 -0.003 0.000 0.218 115 L C 2.515 179.439 176.870 0.091 0.000 1.080 115 L CA 1.690 56.602 54.840 0.120 0.000 0.776 115 L CB -0.894 41.234 42.059 0.114 0.000 0.891 115 L HN 0.191 nan 8.230 nan 0.000 0.437 116 K N -0.287 120.168 120.400 0.091 0.000 2.000 116 K HA -0.225 4.093 4.320 -0.003 0.000 0.218 116 K C 2.241 178.871 176.600 0.051 0.000 1.053 116 K CA 1.637 57.967 56.287 0.072 0.000 0.946 116 K CB -0.413 32.130 32.500 0.072 0.000 0.723 116 K HN 0.174 nan 8.250 nan 0.000 0.446 117 R N 1.541 122.060 120.500 0.031 0.000 2.196 117 R HA -0.174 4.164 4.340 -0.003 0.000 0.234 117 R C 1.781 178.098 176.300 0.028 0.000 1.113 117 R CA 2.177 58.287 56.100 0.016 0.000 0.899 117 R CB -1.072 29.221 30.300 -0.012 0.000 0.863 117 R HN 0.332 nan 8.270 nan 0.000 0.430 118 D N -0.429 119.993 120.400 0.037 0.000 2.421 118 D HA -0.053 4.585 4.640 -0.003 0.000 0.223 118 D C 0.646 176.960 176.300 0.023 0.000 0.979 118 D CA 1.511 55.529 54.000 0.029 0.000 0.959 118 D CB -0.535 40.286 40.800 0.036 0.000 0.874 118 D HN 0.580 nan 8.370 nan 0.000 0.513 119 G N 0.394 109.214 108.800 0.033 0.000 2.326 119 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.286 119 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.286 119 G C 0.630 175.557 174.900 0.044 0.000 1.096 119 G CA 0.216 45.337 45.100 0.035 0.000 1.003 119 G HN 0.431 nan 8.290 nan 0.000 0.503 120 L N -1.052 120.208 121.223 0.061 0.000 2.590 120 L HA 0.270 4.608 4.340 -0.003 0.000 0.227 120 L C 2.316 179.252 176.870 0.110 0.000 1.099 120 L CA 0.624 55.522 54.840 0.096 0.000 0.872 120 L CB -0.006 42.110 42.059 0.095 0.000 1.088 120 L HN 0.392 nan 8.230 nan 0.000 0.479 121 E N 1.435 121.681 120.200 0.076 0.000 2.119 121 E HA -0.336 4.012 4.350 -0.003 0.000 0.221 121 E C 1.631 178.263 176.600 0.053 0.000 1.062 121 E CA 2.434 58.868 56.400 0.057 0.000 0.894 121 E CB -0.021 29.704 29.700 0.043 0.000 0.785 121 E HN 0.339 nan 8.360 nan 0.000 0.472 122 D N -1.359 119.077 120.400 0.060 0.000 2.182 122 D HA -0.178 4.460 4.640 -0.003 0.000 0.201 122 D C 1.762 178.097 176.300 0.058 0.000 0.986 122 D CA 1.102 55.131 54.000 0.048 0.000 0.847 122 D CB -0.285 40.544 40.800 0.049 0.000 0.942 122 D HN 0.340 nan 8.370 nan 0.000 0.467 123 Y N 1.658 121.952 120.300 -0.010 0.000 2.200 123 Y HA -0.169 4.377 4.550 -0.006 0.000 0.290 123 Y C 2.245 178.138 175.900 -0.012 0.000 1.137 123 Y CA 1.160 59.253 58.100 -0.013 0.000 1.163 123 Y CB -0.118 38.337 38.460 -0.009 0.000 0.988 123 Y HN -0.116 nan 8.280 nan 0.000 0.518 124 I N -0.043 120.548 120.570 0.035 0.000 2.113 124 I HA -0.306 3.862 4.170 -0.003 0.000 0.238 124 I C 2.503 178.553 176.117 -0.112 0.000 1.070 124 I CA 1.639 62.911 61.300 -0.046 0.000 1.332 124 I CB -1.322 36.682 38.000 0.007 0.000 1.044 124 I HN 0.198 nan 8.210 nan 0.000 0.402 125 R N 0.869 121.322 120.500 -0.077 0.000 2.117 125 R HA -0.137 4.201 4.340 -0.003 0.000 0.243 125 R C 2.543 178.790 176.300 -0.088 0.000 1.143 125 R CA 1.931 57.979 56.100 -0.087 0.000 0.968 125 R CB -0.048 30.216 30.300 -0.059 0.000 0.863 125 R HN 0.385 nan 8.270 nan 0.000 0.444 126 S N 0.250 115.886 115.700 -0.107 0.000 2.377 126 S HA -0.037 4.431 4.470 -0.003 0.000 0.223 126 S C 1.290 175.814 174.600 -0.127 0.000 1.030 126 S CA 1.343 59.472 58.200 -0.118 0.000 0.970 126 S CB -0.086 63.026 63.200 -0.146 0.000 0.830 126 S HN 0.480 nan 8.310 nan 0.000 0.473 127 N N 0.318 118.860 118.700 -0.264 0.000 2.414 127 N HA 0.030 4.768 4.740 -0.003 0.000 0.177 127 N C 1.477 176.961 175.510 -0.043 0.000 1.062 127 N CA 1.080 53.995 53.050 -0.225 0.000 0.890 127 N CB 0.162 38.278 38.487 -0.619 0.000 1.070 127 N HN 0.425 nan 8.380 nan 0.000 0.454 128 T N -3.567 110.935 114.554 -0.086 0.000 3.014 128 T HA 0.311 4.659 4.350 -0.003 0.000 0.250 128 T C 1.614 176.260 174.700 -0.089 0.000 1.060 128 T CA 0.357 62.428 62.100 -0.048 0.000 1.040 128 T CB 0.381 69.192 68.868 -0.094 0.000 0.971 128 T HN 0.204 nan 8.240 nan 0.000 0.497 129 G N 1.303 110.043 108.800 -0.100 0.000 2.148 129 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.254 129 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.254 129 G C 0.151 174.955 174.900 -0.160 0.000 0.981 129 G CA 0.509 45.545 45.100 -0.106 0.000 0.670 129 G HN 0.528 nan 8.290 nan 0.000 0.528 130 L N -1.658 119.423 121.223 -0.238 0.000 2.926 130 L HA 0.897 5.235 4.340 -0.003 0.000 0.183 130 L C 0.948 177.663 176.870 -0.259 0.000 1.766 130 L CA -0.805 53.809 54.840 -0.377 0.000 2.062 130 L CB 0.754 42.390 42.059 -0.705 0.000 2.755 130 L HN 0.095 nan 8.230 nan 0.000 0.584 131 V N -0.569 119.201 119.914 -0.240 0.000 3.278 131 V HA 0.277 4.395 4.120 -0.003 0.000 0.288 131 V C -0.958 175.164 176.094 0.046 0.000 1.514 131 V CA -0.672 61.544 62.300 -0.139 0.000 1.051 131 V CB 2.667 34.271 31.823 -0.365 0.000 1.163 131 V HN 0.355 nan 8.190 nan 0.000 0.458 132 I N 3.822 124.436 120.570 0.073 0.000 2.496 132 I HA 0.448 4.616 4.170 -0.003 0.000 0.285 132 I C -0.332 175.931 176.117 0.243 0.000 1.080 132 I CA 0.746 62.148 61.300 0.171 0.000 1.404 132 I CB 0.609 38.687 38.000 0.131 0.000 1.403 132 I HN 0.609 nan 8.210 nan 0.000 0.539 133 D N 7.715 128.304 120.400 0.316 0.000 2.766 133 D HA 0.123 4.761 4.640 -0.003 0.000 0.244 133 D C -2.543 173.849 176.300 0.153 0.000 1.198 133 D CA -1.015 53.127 54.000 0.237 0.000 0.739 133 D CB 2.344 43.309 40.800 0.276 0.000 1.379 133 D HN 0.023 nan 8.370 nan 0.000 0.437 134 P HA -0.042 nan 4.420 nan 0.000 0.234 134 P C 1.226 178.523 177.300 -0.004 0.000 1.167 134 P CA 0.369 63.481 63.100 0.020 0.000 0.763 134 P CB -0.097 31.581 31.700 -0.037 0.000 0.835 135 Y N 1.488 121.623 120.300 -0.274 0.000 2.030 135 Y HA -0.157 4.391 4.550 -0.003 0.000 0.274 135 Y C 0.738 176.442 175.900 -0.325 0.000 1.153 135 Y CA 0.457 58.298 58.100 -0.432 0.000 1.115 135 Y CB -1.442 36.584 38.460 -0.723 0.000 0.969 135 Y HN -0.199 nan 8.280 nan 0.000 0.488 136 F N 0.214 120.222 119.950 0.097 0.000 2.410 136 F HA 0.205 4.730 4.527 -0.003 0.000 0.334 136 F C 1.839 177.669 175.800 0.049 0.000 1.134 136 F CA 0.092 58.075 58.000 -0.029 0.000 1.227 136 F CB 0.182 39.143 39.000 -0.066 0.000 1.194 136 F HN -0.151 nan 8.300 nan 0.000 0.571 137 S N 0.861 116.714 115.700 0.255 0.000 2.419 137 S HA -0.125 4.343 4.470 -0.003 0.000 0.233 137 S C 2.317 177.006 174.600 0.150 0.000 1.016 137 S CA 0.720 59.037 58.200 0.196 0.000 0.974 137 S CB -1.123 62.234 63.200 0.262 0.000 0.786 137 S HN 0.970 nan 8.310 nan 0.000 0.492 138 G N 3.062 111.950 108.800 0.147 0.000 2.855 138 G HA2 -0.435 3.523 3.960 -0.003 0.000 0.227 138 G HA3 -0.435 3.523 3.960 -0.003 0.000 0.227 138 G C 1.685 176.615 174.900 0.050 0.000 1.245 138 G CA 2.881 48.023 45.100 0.070 0.000 0.781 138 G HN 0.656 nan 8.290 nan 0.000 0.666 139 T N -0.333 114.271 114.554 0.084 0.000 2.653 139 T HA -0.232 4.116 4.350 -0.003 0.000 0.268 139 T C 2.074 176.809 174.700 0.058 0.000 1.035 139 T CA 1.979 64.121 62.100 0.070 0.000 1.154 139 T CB -0.404 68.515 68.868 0.084 0.000 0.862 139 T HN 0.449 nan 8.240 nan 0.000 0.441 140 K N 0.823 121.246 120.400 0.038 0.000 1.998 140 K HA -0.176 4.142 4.320 -0.003 0.000 0.228 140 K C 2.404 179.035 176.600 0.052 0.000 1.053 140 K CA 2.317 58.601 56.287 -0.005 0.000 0.988 140 K CB -1.174 31.333 32.500 0.011 0.000 0.735 140 K HN 0.335 nan 8.250 nan 0.000 0.448 141 V N 1.213 121.165 119.914 0.064 0.000 2.233 141 V HA -0.406 3.712 4.120 -0.003 0.000 0.252 141 V C 2.285 178.386 176.094 0.013 0.000 1.063 141 V CA 2.538 64.860 62.300 0.038 0.000 1.032 141 V CB -0.898 30.866 31.823 -0.098 0.000 0.645 141 V HN 0.449 nan 8.190 nan 0.000 0.446 142 K N -0.438 119.957 120.400 -0.009 0.000 1.990 142 K HA -0.341 3.977 4.320 -0.003 0.000 0.225 142 K C 1.930 178.539 176.600 0.015 0.000 1.053 142 K CA 2.720 58.997 56.287 -0.017 0.000 0.982 142 K CB -0.769 31.724 32.500 -0.012 0.000 0.734 142 K HN 0.494 nan 8.250 nan 0.000 0.448 143 W N 0.786 121.991 121.300 -0.158 0.000 2.256 143 W HA -0.388 4.269 4.660 -0.004 0.000 0.341 143 W C 1.674 177.966 176.519 -0.378 0.000 1.372 143 W CA 2.705 59.880 57.345 -0.284 0.000 1.342 143 W CB -0.594 28.623 29.460 -0.404 0.000 1.107 143 W HN 0.312 nan 8.180 nan 0.000 0.474 144 I N -0.373 120.333 120.570 0.228 0.000 2.076 144 I HA -0.359 3.809 4.170 -0.003 0.000 0.237 144 I C 2.398 178.461 176.117 -0.091 0.000 1.059 144 I CA 1.434 62.763 61.300 0.048 0.000 1.317 144 I CB -1.712 36.313 38.000 0.042 0.000 1.037 144 I HN 0.007 nan 8.210 nan 0.000 0.398 145 L N 0.631 121.826 121.223 -0.048 0.000 2.113 145 L HA -0.352 3.986 4.340 -0.003 0.000 0.237 145 L C 2.200 179.021 176.870 -0.080 0.000 1.113 145 L CA 2.361 57.162 54.840 -0.066 0.000 0.837 145 L CB -1.728 40.284 42.059 -0.079 0.000 0.929 145 L HN 0.424 nan 8.230 nan 0.000 0.449 146 D N -2.418 117.934 120.400 -0.080 0.000 2.309 146 D HA -0.150 4.488 4.640 -0.003 0.000 0.212 146 D C 1.844 177.981 176.300 -0.271 0.000 0.968 146 D CA 1.008 54.922 54.000 -0.143 0.000 0.882 146 D CB -0.379 40.307 40.800 -0.190 0.000 0.918 146 D HN 0.519 nan 8.370 nan 0.000 0.503 147 H N -0.609 118.169 119.070 -0.488 0.000 2.563 147 H HA 0.207 4.761 4.556 -0.004 0.000 0.264 147 H C 0.265 175.465 175.328 -0.212 0.000 0.957 147 H CA -0.134 55.641 56.048 -0.456 0.000 1.173 147 H CB 0.268 29.541 29.762 -0.816 0.000 1.420 147 H HN -0.046 nan 8.280 nan 0.000 0.551 148 V N 0.802 120.685 119.914 -0.052 0.000 2.472 148 V HA 0.129 4.247 4.120 -0.003 0.000 0.290 148 V C 1.085 177.149 176.094 -0.049 0.000 1.037 148 V CA -0.781 61.512 62.300 -0.011 0.000 0.908 148 V CB 2.358 34.196 31.823 0.025 0.000 0.985 148 V HN 0.112 nan 8.190 nan 0.000 0.454 149 E N 3.766 123.945 120.200 -0.034 0.000 1.996 149 E HA -0.079 4.269 4.350 -0.003 0.000 0.197 149 E C 2.133 178.707 176.600 -0.043 0.000 1.002 149 E CA 1.701 58.074 56.400 -0.044 0.000 0.840 149 E CB -0.759 28.924 29.700 -0.028 0.000 0.786 149 E HN 0.883 nan 8.360 nan 0.000 0.469 150 G N 1.252 110.035 108.800 -0.030 0.000 2.545 150 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.217 150 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.217 150 G C 1.295 176.169 174.900 -0.043 0.000 1.218 150 G CA 3.231 48.311 45.100 -0.032 0.000 0.787 150 G HN 0.447 nan 8.290 nan 0.000 0.571 151 S N 0.581 116.258 115.700 -0.040 0.000 4.152 151 S HA -0.527 3.941 4.470 -0.003 0.000 0.538 151 S C 1.827 176.388 174.600 -0.065 0.000 1.122 151 S CA 2.507 60.676 58.200 -0.050 0.000 3.542 151 S CB -1.329 61.840 63.200 -0.051 0.000 2.163 151 S HN 0.573 nan 8.310 nan 0.000 0.456 152 R N 1.199 121.656 120.500 -0.071 0.000 2.153 152 R HA -0.185 4.153 4.340 -0.003 0.000 0.252 152 R C 2.521 178.779 176.300 -0.070 0.000 1.158 152 R CA 2.011 58.065 56.100 -0.078 0.000 0.975 152 R CB -0.456 29.797 30.300 -0.078 0.000 0.871 152 R HN 0.632 nan 8.270 nan 0.000 0.450 153 E N 0.378 120.543 120.200 -0.059 0.000 2.013 153 E HA -0.223 4.125 4.350 -0.003 0.000 0.202 153 E C 1.996 178.563 176.600 -0.054 0.000 1.018 153 E CA 1.750 58.119 56.400 -0.051 0.000 0.834 153 E CB -0.286 29.389 29.700 -0.041 0.000 0.770 153 E HN 0.427 nan 8.360 nan 0.000 0.459 154 R N 0.781 121.249 120.500 -0.054 0.000 2.096 154 R HA -0.116 4.222 4.340 -0.003 0.000 0.240 154 R C 2.412 178.664 176.300 -0.080 0.000 1.139 154 R CA 1.482 57.546 56.100 -0.060 0.000 0.952 154 R CB -0.908 29.359 30.300 -0.055 0.000 0.854 154 R HN 0.155 nan 8.270 nan 0.000 0.436 155 A N 2.045 124.811 122.820 -0.090 0.000 1.894 155 A HA -0.331 3.987 4.320 -0.003 0.000 0.220 155 A C 2.339 179.863 177.584 -0.100 0.000 1.237 155 A CA 2.314 54.285 52.037 -0.110 0.000 0.660 155 A CB -0.687 18.247 19.000 -0.110 0.000 0.835 155 A HN 0.350 nan 8.150 nan 0.000 0.461 156 R N 0.070 120.521 120.500 -0.081 0.000 2.073 156 R HA -0.104 4.234 4.340 -0.003 0.000 0.234 156 R C 1.957 178.225 176.300 -0.052 0.000 1.134 156 R CA 1.646 57.707 56.100 -0.065 0.000 0.952 156 R CB -0.281 29.985 30.300 -0.057 0.000 0.850 156 R HN 0.614 nan 8.270 nan 0.000 0.433 157 R N 0.150 120.620 120.500 -0.050 0.000 2.346 157 R HA 0.104 4.442 4.340 -0.003 0.000 0.208 157 R C 0.685 176.959 176.300 -0.044 0.000 1.052 157 R CA 0.779 56.855 56.100 -0.039 0.000 1.116 157 R CB -0.761 29.519 30.300 -0.033 0.000 1.003 157 R HN 0.435 nan 8.270 nan 0.000 0.482 158 G N 2.026 110.791 108.800 -0.059 0.000 2.337 158 G HA2 -0.372 3.586 3.960 -0.003 0.000 0.290 158 G HA3 -0.372 3.586 3.960 -0.003 0.000 0.290 158 G C 0.656 175.503 174.900 -0.088 0.000 1.003 158 G CA 1.059 46.117 45.100 -0.071 0.000 0.825 158 G HN 0.609 nan 8.290 nan 0.000 0.509 159 E N -1.284 118.862 120.200 -0.090 0.000 2.170 159 E HA 0.213 4.561 4.350 -0.003 0.000 0.191 159 E C 1.165 177.680 176.600 -0.142 0.000 0.981 159 E CA 0.068 56.416 56.400 -0.087 0.000 0.830 159 E CB 0.042 29.706 29.700 -0.059 0.000 0.775 159 E HN 0.553 nan 8.360 nan 0.000 0.470 160 L N 1.947 123.060 121.223 -0.184 0.000 2.307 160 L HA 0.389 4.727 4.340 -0.003 0.000 0.284 160 L C -0.575 176.048 176.870 -0.412 0.000 1.023 160 L CA -0.599 54.083 54.840 -0.265 0.000 0.810 160 L CB 1.694 43.642 42.059 -0.184 0.000 1.231 160 L HN 0.122 nan 8.230 nan 0.000 0.423 161 L N 3.469 124.253 121.223 -0.731 0.000 2.325 161 L HA 0.514 4.852 4.340 -0.003 0.000 0.278 161 L C -0.886 175.371 176.870 -1.022 0.000 1.023 161 L CA -0.564 53.620 54.840 -1.094 0.000 0.811 161 L CB 1.973 42.889 42.059 -1.904 0.000 1.249 161 L HN 0.448 nan 8.230 nan 0.000 0.431 162 F N 3.026 122.537 119.950 -0.732 0.000 2.538 162 F HA 0.878 5.404 4.527 -0.002 0.000 0.325 162 F C -0.176 175.624 175.800 0.000 0.000 1.066 162 F CA -0.431 57.361 58.000 -0.346 0.000 0.946 162 F CB 2.062 40.953 39.000 -0.182 0.000 1.199 162 F HN 0.394 nan 8.300 nan 0.000 0.473 163 G N 1.341 109.631 108.800 -0.850 0.000 2.576 163 G HA2 0.502 4.460 3.960 -0.003 0.000 0.290 163 G HA3 0.502 4.460 3.960 -0.003 0.000 0.290 163 G C -1.587 172.979 174.900 -0.557 0.000 1.442 163 G CA -0.418 44.411 45.100 -0.453 0.000 0.792 163 G HN 0.856 nan 8.290 nan 0.000 0.491 164 T N -1.414 112.997 114.554 -0.238 0.000 2.923 164 T HA 0.529 4.877 4.350 -0.003 0.000 0.281 164 T C 1.595 176.311 174.700 0.027 0.000 0.995 164 T CA -0.094 61.942 62.100 -0.107 0.000 0.985 164 T CB 1.440 70.285 68.868 -0.039 0.000 1.114 164 T HN 0.477 nan 8.240 nan 0.000 0.548 165 V N 2.017 121.964 119.914 0.056 0.000 2.231 165 V HA -0.266 3.852 4.120 -0.003 0.000 0.250 165 V C 2.711 178.892 176.094 0.145 0.000 1.058 165 V CA 2.611 64.996 62.300 0.141 0.000 1.022 165 V CB -1.126 30.766 31.823 0.115 0.000 0.640 165 V HN 1.073 nan 8.190 nan 0.000 0.445 166 D N -0.188 120.243 120.400 0.052 0.000 2.156 166 D HA -0.249 4.389 4.640 -0.003 0.000 0.190 166 D C 1.956 178.268 176.300 0.020 0.000 0.998 166 D CA 2.345 56.345 54.000 0.000 0.000 0.842 166 D CB -1.404 39.355 40.800 -0.069 0.000 0.974 166 D HN 0.377 nan 8.370 nan 0.000 0.447 167 T N 0.063 114.640 114.554 0.038 0.000 2.635 167 T HA -0.263 4.085 4.350 -0.003 0.000 0.265 167 T C 1.436 176.269 174.700 0.222 0.000 1.058 167 T CA 2.261 64.431 62.100 0.117 0.000 1.162 167 T CB -0.799 68.141 68.868 0.120 0.000 0.859 167 T HN 0.475 nan 8.240 nan 0.000 0.449 168 W N 1.588 122.848 121.300 -0.065 0.000 2.354 168 W HA -0.137 4.521 4.660 -0.003 0.000 0.315 168 W C 1.745 178.122 176.519 -0.236 0.000 1.206 168 W CA 0.474 57.624 57.345 -0.325 0.000 1.290 168 W CB -0.649 28.532 29.460 -0.465 0.000 1.152 168 W HN 0.118 nan 8.180 nan 0.000 0.489 169 L N 1.416 122.446 121.223 -0.321 0.000 1.991 169 L HA -0.294 4.044 4.340 -0.003 0.000 0.221 169 L C 2.649 179.304 176.870 -0.358 0.000 1.079 169 L CA 2.106 56.711 54.840 -0.391 0.000 0.778 169 L CB -1.776 40.249 42.059 -0.058 0.000 0.893 169 L HN 0.075 nan 8.230 nan 0.000 0.437 170 I N -1.610 118.866 120.570 -0.157 0.000 2.091 170 I HA -0.382 3.786 4.170 -0.003 0.000 0.239 170 I C 2.396 178.436 176.117 -0.129 0.000 1.061 170 I CA 1.965 63.205 61.300 -0.101 0.000 1.317 170 I CB -0.415 37.559 38.000 -0.044 0.000 1.031 170 I HN 0.379 nan 8.210 nan 0.000 0.401 171 W N 1.726 122.887 121.300 -0.233 0.000 2.277 171 W HA -0.400 4.259 4.660 -0.003 0.000 0.327 171 W C 2.531 178.795 176.519 -0.425 0.000 1.284 171 W CA 2.217 59.443 57.345 -0.199 0.000 1.277 171 W CB -0.262 29.172 29.460 -0.044 0.000 1.141 171 W HN -0.050 nan 8.180 nan 0.000 0.482 172 K N -0.361 119.674 120.400 -0.608 0.000 2.020 172 K HA -0.237 4.081 4.320 -0.003 0.000 0.212 172 K C 1.912 178.101 176.600 -0.685 0.000 1.050 172 K CA 2.554 58.183 56.287 -1.097 0.000 0.929 172 K CB -1.485 29.620 32.500 -2.326 0.000 0.714 172 K HN 0.377 nan 8.250 nan 0.000 0.443 173 M N 0.605 119.982 119.600 -0.373 0.000 2.082 173 M HA -0.123 4.355 4.480 -0.003 0.000 0.258 173 M C 2.090 178.302 176.300 -0.146 0.000 1.069 173 M CA 2.368 57.606 55.300 -0.103 0.000 1.102 173 M CB -1.800 30.786 32.600 -0.023 0.000 1.336 173 M HN 0.233 nan 8.290 nan 0.000 0.404 174 T N -2.283 112.145 114.554 -0.210 0.000 3.219 174 T HA 0.127 4.475 4.350 -0.003 0.000 0.249 174 T C 1.007 175.508 174.700 -0.331 0.000 1.099 174 T CA 0.291 62.267 62.100 -0.206 0.000 0.988 174 T CB 0.075 68.854 68.868 -0.149 0.000 0.999 174 T HN 0.547 nan 8.240 nan 0.000 0.550 175 Q N -0.254 119.276 119.800 -0.451 0.000 2.905 175 Q HA -0.234 4.104 4.340 -0.003 0.000 0.188 175 Q C 1.331 176.733 176.000 -0.995 0.000 2.676 175 Q CA 1.997 57.465 55.803 -0.558 0.000 0.553 175 Q CB -2.150 26.391 28.738 -0.328 0.000 0.513 175 Q HN 0.824 nan 8.270 nan 0.000 0.638 176 G N -0.987 107.256 108.800 -0.927 0.000 4.491 176 G HA2 0.083 4.041 3.960 -0.003 0.000 0.216 176 G HA3 0.083 4.041 3.960 -0.003 0.000 0.216 176 G C 0.722 175.339 174.900 -0.471 0.000 0.705 176 G CA 0.233 44.614 45.100 -1.200 0.000 0.832 176 G HN 0.114 nan 8.290 nan 0.000 0.602 177 R N 0.029 120.337 120.500 -0.320 0.000 2.082 177 R HA 0.055 4.393 4.340 -0.003 0.000 0.234 177 R C 0.817 177.122 176.300 0.009 0.000 1.136 177 R CA 1.818 57.852 56.100 -0.109 0.000 0.935 177 R CB -0.317 29.930 30.300 -0.087 0.000 0.842 177 R HN 0.300 nan 8.270 nan 0.000 0.430 178 V N -0.284 119.643 119.914 0.021 0.000 2.667 178 V HA 0.242 4.360 4.120 -0.003 0.000 0.308 178 V C -0.792 175.505 176.094 0.338 0.000 1.048 178 V CA -0.923 61.466 62.300 0.148 0.000 0.928 178 V CB 1.621 33.503 31.823 0.099 0.000 1.004 178 V HN 0.252 nan 8.190 nan 0.000 0.444 179 H N 2.044 121.260 119.070 0.244 0.000 2.488 179 H HA 0.743 5.297 4.556 -0.003 0.000 0.237 179 H C -1.294 174.159 175.328 0.209 0.000 1.395 179 H CA -0.142 56.087 56.048 0.302 0.000 1.491 179 H CB 1.079 31.043 29.762 0.336 0.000 1.567 179 H HN 0.562 nan 8.280 nan 0.000 0.508 180 V N 2.616 122.500 119.914 -0.050 0.000 3.158 180 V HA 0.777 4.895 4.120 -0.003 0.000 0.311 180 V C -0.671 175.324 176.094 -0.164 0.000 1.181 180 V CA -0.303 61.926 62.300 -0.117 0.000 1.054 180 V CB 2.546 34.341 31.823 -0.048 0.000 1.085 180 V HN 0.697 nan 8.190 nan 0.000 0.446 181 T N 0.984 115.431 114.554 -0.178 0.000 2.821 181 T HA 0.399 4.747 4.350 -0.003 0.000 0.306 181 T C -1.793 172.736 174.700 -0.285 0.000 1.313 181 T CA -0.414 61.571 62.100 -0.193 0.000 1.012 181 T CB 1.574 70.407 68.868 -0.058 0.000 1.298 181 T HN 1.006 nan 8.240 nan 0.000 0.502 182 D N 0.461 120.678 120.400 -0.306 0.000 2.549 182 D HA 0.233 4.871 4.640 -0.003 0.000 0.270 182 D C 0.594 176.661 176.300 -0.388 0.000 1.181 182 D CA -0.353 53.403 54.000 -0.407 0.000 1.070 182 D CB 0.434 41.044 40.800 -0.316 0.000 1.154 182 D HN 0.439 nan 8.370 nan 0.000 0.602 183 Y N -0.035 120.140 120.300 -0.208 0.000 2.133 183 Y HA -0.158 4.391 4.550 -0.002 0.000 0.287 183 Y C 2.929 178.604 175.900 -0.375 0.000 1.134 183 Y CA 1.915 59.818 58.100 -0.329 0.000 1.133 183 Y CB -1.502 36.823 38.460 -0.225 0.000 0.987 183 Y HN 0.568 nan 8.280 nan 0.000 0.502 184 T N -1.356 113.141 114.554 -0.095 0.000 2.635 184 T HA -0.264 4.084 4.350 -0.003 0.000 0.267 184 T C 1.769 176.378 174.700 -0.153 0.000 1.040 184 T CA 1.818 63.844 62.100 -0.124 0.000 1.156 184 T CB -0.899 67.900 68.868 -0.115 0.000 0.863 184 T HN 0.396 nan 8.240 nan 0.000 0.430 185 N N 1.831 120.441 118.700 -0.150 0.000 2.043 185 N HA -0.115 4.623 4.740 -0.003 0.000 0.193 185 N C 2.414 177.855 175.510 -0.116 0.000 1.037 185 N CA 1.350 54.330 53.050 -0.117 0.000 0.851 185 N CB -0.419 38.007 38.487 -0.102 0.000 1.027 185 N HN 0.574 nan 8.380 nan 0.000 0.422 186 A N 1.269 123.964 122.820 -0.208 0.000 1.892 186 A HA -0.219 4.099 4.320 -0.003 0.000 0.218 186 A C 2.251 179.629 177.584 -0.343 0.000 1.188 186 A CA 2.234 54.101 52.037 -0.284 0.000 0.631 186 A CB -1.088 17.481 19.000 -0.718 0.000 0.822 186 A HN 0.455 nan 8.150 nan 0.000 0.447 187 S N -1.316 114.083 115.700 -0.501 0.000 2.520 187 S HA -0.188 4.280 4.470 -0.003 0.000 0.249 187 S C 1.827 176.337 174.600 -0.152 0.000 0.983 187 S CA 1.457 59.466 58.200 -0.319 0.000 0.958 187 S CB -0.377 62.678 63.200 -0.242 0.000 0.750 187 S HN 0.450 nan 8.310 nan 0.000 0.527 188 R N 0.824 121.260 120.500 -0.107 0.000 2.206 188 R HA 0.126 4.464 4.340 -0.003 0.000 0.198 188 R C 2.642 178.955 176.300 0.022 0.000 0.986 188 R CA 1.397 57.465 56.100 -0.053 0.000 1.029 188 R CB -1.612 28.674 30.300 -0.024 0.000 0.966 188 R HN 0.757 nan 8.270 nan 0.000 0.487 189 T N -2.018 112.592 114.554 0.093 0.000 2.962 189 T HA -0.062 4.286 4.350 -0.003 0.000 0.270 189 T C 1.245 176.023 174.700 0.130 0.000 1.088 189 T CA 1.063 63.272 62.100 0.182 0.000 1.127 189 T CB -0.075 68.969 68.868 0.293 0.000 0.883 189 T HN 0.295 nan 8.240 nan 0.000 0.493 190 M N -0.098 119.529 119.600 0.045 0.000 2.879 190 M HA -0.147 4.331 4.480 -0.003 0.000 0.218 190 M C -1.331 175.030 176.300 0.101 0.000 0.518 190 M CA 0.479 55.775 55.300 -0.006 0.000 0.751 190 M CB -1.510 31.067 32.600 -0.039 0.000 2.742 190 M HN 0.510 nan 8.290 nan 0.000 0.557 191 L N -0.217 121.132 121.223 0.210 0.000 2.527 191 L HA 0.590 4.928 4.340 -0.003 0.000 0.261 191 L C -0.757 176.445 176.870 0.553 0.000 1.534 191 L CA -0.488 54.516 54.840 0.272 0.000 0.757 191 L CB 0.810 42.948 42.059 0.132 0.000 0.999 191 L HN 0.249 nan 8.230 nan 0.000 0.517 192 F N 0.761 120.833 119.950 0.202 0.000 2.775 192 F HA 0.370 4.895 4.527 -0.003 0.000 0.339 192 F C -1.210 174.627 175.800 0.063 0.000 1.159 192 F CA -0.722 57.387 58.000 0.182 0.000 1.145 192 F CB 1.154 40.259 39.000 0.174 0.000 1.408 192 F HN 0.206 nan 8.300 nan 0.000 0.597 193 N N 5.484 124.093 118.700 -0.152 0.000 2.497 193 N HA 0.235 4.973 4.740 -0.003 0.000 0.271 193 N C 0.342 175.858 175.510 0.010 0.000 1.142 193 N CA 0.028 53.050 53.050 -0.047 0.000 0.965 193 N CB 0.975 39.408 38.487 -0.089 0.000 1.077 193 N HN 0.766 nan 8.380 nan 0.000 0.462 194 I N 1.261 121.981 120.570 0.250 0.000 3.731 194 I HA 0.328 4.496 4.170 -0.003 0.000 0.341 194 I C -0.699 175.463 176.117 0.075 0.000 1.532 194 I CA -0.405 61.032 61.300 0.228 0.000 1.163 194 I CB -0.133 37.968 38.000 0.169 0.000 1.339 194 I HN 0.360 nan 8.210 nan 0.000 0.449 195 H N -1.920 117.159 119.070 0.014 0.000 3.591 195 H HA 0.366 4.922 4.556 -0.000 0.000 0.232 195 H C 0.281 175.569 175.328 -0.066 0.000 1.304 195 H CA -0.732 55.316 56.048 -0.000 0.000 1.112 195 H CB -0.604 29.133 29.762 -0.042 0.000 2.909 195 H HN 0.194 nan 8.280 nan 0.000 0.595 196 T N 0.461 115.031 114.554 0.027 0.000 3.286 196 T HA 0.058 4.406 4.350 -0.003 0.000 0.271 196 T C -0.354 174.179 174.700 -0.278 0.000 0.847 196 T CA -0.147 61.881 62.100 -0.121 0.000 0.826 196 T CB 0.243 69.026 68.868 -0.141 0.000 1.250 196 T HN 0.110 nan 8.240 nan 0.000 0.686 197 L N 2.853 123.911 121.223 -0.275 0.000 3.954 197 L HA -0.128 4.210 4.340 -0.003 0.000 0.462 197 L C -0.291 176.079 176.870 -0.833 0.000 1.195 197 L CA 1.337 55.951 54.840 -0.377 0.000 0.739 197 L CB -2.384 39.465 42.059 -0.350 0.000 1.599 197 L HN 0.530 nan 8.230 nan 0.000 0.838 198 D N -2.552 116.886 120.400 -1.604 0.000 2.683 198 D HA 0.390 5.028 4.640 -0.003 0.000 0.246 198 D C -0.170 175.480 176.300 -1.084 0.000 1.238 198 D CA -0.519 52.689 54.000 -1.320 0.000 0.759 198 D CB 0.556 41.030 40.800 -0.542 0.000 1.349 198 D HN 0.077 nan 8.370 nan 0.000 0.426 199 W N 0.845 121.912 121.300 -0.389 0.000 2.325 199 W HA 0.094 4.751 4.660 -0.005 0.000 0.351 199 W C 0.745 177.201 176.519 -0.105 0.000 1.279 199 W CA 0.186 57.474 57.345 -0.096 0.000 1.395 199 W CB 0.271 29.736 29.460 0.008 0.000 1.250 199 W HN 0.141 nan 8.180 nan 0.000 0.629 200 D N 0.402 120.966 120.400 0.273 0.000 2.542 200 D HA 0.067 4.705 4.640 -0.003 0.000 0.252 200 D C 0.060 176.446 176.300 0.143 0.000 1.222 200 D CA -0.307 53.794 54.000 0.169 0.000 0.895 200 D CB 1.111 42.021 40.800 0.184 0.000 1.207 200 D HN 0.377 nan 8.370 nan 0.000 0.558 201 D N 3.470 123.933 120.400 0.104 0.000 2.127 201 D HA -0.258 4.380 4.640 -0.003 0.000 0.190 201 D C 1.783 178.100 176.300 0.029 0.000 1.000 201 D CA 1.084 55.115 54.000 0.052 0.000 0.839 201 D CB 0.152 40.972 40.800 0.034 0.000 0.955 201 D HN 0.311 nan 8.370 nan 0.000 0.446 202 K N -0.253 120.166 120.400 0.032 0.000 2.005 202 K HA -0.248 4.070 4.320 -0.003 0.000 0.229 202 K C 2.113 178.707 176.600 -0.010 0.000 1.050 202 K CA 1.695 57.950 56.287 -0.053 0.000 0.994 202 K CB -0.509 31.869 32.500 -0.204 0.000 0.736 202 K HN 0.171 nan 8.250 nan 0.000 0.448 203 M N 0.696 120.350 119.600 0.090 0.000 2.308 203 M HA -0.246 4.232 4.480 -0.003 0.000 0.257 203 M C 2.496 178.800 176.300 0.007 0.000 1.070 203 M CA 1.612 56.960 55.300 0.081 0.000 1.080 203 M CB -1.498 31.184 32.600 0.136 0.000 1.274 203 M HN 0.236 nan 8.290 nan 0.000 0.434 204 L N -0.184 121.037 121.223 -0.004 0.000 2.010 204 L HA -0.315 4.023 4.340 -0.003 0.000 0.219 204 L C 2.573 179.401 176.870 -0.069 0.000 1.077 204 L CA 2.235 57.036 54.840 -0.065 0.000 0.773 204 L CB -0.762 41.264 42.059 -0.055 0.000 0.892 204 L HN 0.492 nan 8.230 nan 0.000 0.436 205 E N -1.066 119.106 120.200 -0.048 0.000 2.046 205 E HA -0.153 4.195 4.350 -0.003 0.000 0.190 205 E C 2.190 178.758 176.600 -0.053 0.000 0.982 205 E CA 1.125 57.493 56.400 -0.054 0.000 0.800 205 E CB -0.626 29.043 29.700 -0.051 0.000 0.756 205 E HN 0.212 nan 8.360 nan 0.000 0.449 206 V N 1.957 121.843 119.914 -0.046 0.000 2.250 206 V HA -0.257 3.861 4.120 -0.003 0.000 0.250 206 V C 2.308 178.383 176.094 -0.033 0.000 1.060 206 V CA 1.565 63.843 62.300 -0.038 0.000 1.030 206 V CB -0.378 31.428 31.823 -0.029 0.000 0.643 206 V HN 0.376 nan 8.190 nan 0.000 0.445 207 L N -0.593 120.610 121.223 -0.034 0.000 2.552 207 L HA 0.034 4.372 4.340 -0.003 0.000 0.227 207 L C 0.894 177.722 176.870 -0.071 0.000 1.146 207 L CA 1.113 55.927 54.840 -0.044 0.000 0.858 207 L CB -1.411 40.619 42.059 -0.048 0.000 0.969 207 L HN 0.541 nan 8.230 nan 0.000 0.451 208 D N 0.693 121.048 120.400 -0.074 0.000 2.812 208 D HA -0.219 4.419 4.640 -0.003 0.000 0.237 208 D C -0.592 175.642 176.300 -0.110 0.000 1.162 208 D CA 0.481 54.430 54.000 -0.084 0.000 0.740 208 D CB -0.836 39.919 40.800 -0.076 0.000 1.000 208 D HN 0.162 nan 8.370 nan 0.000 0.416 209 I N 1.440 121.928 120.570 -0.137 0.000 2.465 209 I HA 0.390 4.558 4.170 -0.003 0.000 0.291 209 I C -1.989 174.015 176.117 -0.188 0.000 1.014 209 I CA -1.974 59.213 61.300 -0.188 0.000 1.093 209 I CB 2.083 39.919 38.000 -0.274 0.000 1.267 209 I HN -0.105 nan 8.210 nan 0.000 0.431 210 P HA 0.164 nan 4.420 nan 0.000 0.269 210 P C 0.637 177.826 177.300 -0.185 0.000 1.252 210 P CA -0.342 62.668 63.100 -0.150 0.000 0.780 210 P CB 0.636 32.263 31.700 -0.122 0.000 0.829 211 R N 2.607 123.013 120.500 -0.157 0.000 2.226 211 R HA -0.230 4.108 4.340 -0.003 0.000 0.246 211 R C 1.043 177.280 176.300 -0.104 0.000 1.161 211 R CA 1.692 57.697 56.100 -0.158 0.000 0.997 211 R CB 0.008 30.271 30.300 -0.062 0.000 0.870 211 R HN 0.474 nan 8.270 nan 0.000 0.465 212 E N 0.350 120.503 120.200 -0.079 0.000 2.033 212 E HA -0.231 4.117 4.350 -0.003 0.000 0.199 212 E C 1.886 178.459 176.600 -0.046 0.000 1.011 212 E CA 2.132 58.505 56.400 -0.045 0.000 0.815 212 E CB -0.358 29.306 29.700 -0.061 0.000 0.755 212 E HN 0.484 nan 8.360 nan 0.000 0.451 213 M N -0.188 119.347 119.600 -0.109 0.000 2.706 213 M HA 0.024 4.502 4.480 -0.003 0.000 0.251 213 M C -0.373 175.958 176.300 0.052 0.000 1.070 213 M CA 0.476 55.705 55.300 -0.119 0.000 1.073 213 M CB -0.189 32.311 32.600 -0.168 0.000 1.449 213 M HN -0.116 nan 8.290 nan 0.000 0.531 214 L N 1.733 122.979 121.223 0.039 0.000 2.439 214 L HA 0.553 4.891 4.340 -0.003 0.000 0.261 214 L C -2.181 174.985 176.870 0.493 0.000 1.153 214 L CA -2.046 52.893 54.840 0.165 0.000 0.808 214 L CB -0.080 41.788 42.059 -0.319 0.000 1.126 214 L HN 0.037 nan 8.230 nan 0.000 0.460 215 P HA 0.290 nan 4.420 nan 0.000 0.290 215 P C -1.115 176.322 177.300 0.229 0.000 1.302 215 P CA -0.964 62.059 63.100 -0.128 0.000 0.893 215 P CB 0.941 31.978 31.700 -1.105 0.000 1.272 216 E N -0.198 120.049 120.200 0.077 0.000 2.360 216 E HA 0.215 4.563 4.350 -0.003 0.000 0.269 216 E C -0.760 175.846 176.600 0.011 0.000 1.022 216 E CA -0.337 56.114 56.400 0.085 0.000 0.887 216 E CB 0.518 30.268 29.700 0.083 0.000 0.990 216 E HN 0.092 nan 8.360 nan 0.000 0.426 217 V N 6.410 126.311 119.914 -0.022 0.000 2.350 217 V HA 0.318 4.436 4.120 -0.003 0.000 0.276 217 V C 0.375 176.368 176.094 -0.169 0.000 1.028 217 V CA -0.517 61.731 62.300 -0.087 0.000 0.860 217 V CB 0.956 32.784 31.823 0.009 0.000 0.990 217 V HN 0.603 nan 8.190 nan 0.000 0.453 218 R N 3.156 123.456 120.500 -0.334 0.000 2.944 218 R HA 0.582 4.920 4.340 -0.003 0.000 0.233 218 R C 0.158 176.008 176.300 -0.750 0.000 1.346 218 R CA -1.001 54.905 56.100 -0.322 0.000 1.082 218 R CB 1.333 31.688 30.300 0.091 0.000 1.434 218 R HN 0.814 nan 8.270 nan 0.000 0.510 219 R N -0.458 119.841 120.500 -0.334 0.000 2.679 219 R HA 0.189 4.527 4.340 -0.003 0.000 0.269 219 R C 0.269 176.510 176.300 -0.098 0.000 1.076 219 R CA -0.084 55.876 56.100 -0.234 0.000 1.160 219 R CB 0.537 30.836 30.300 -0.003 0.000 1.054 219 R HN 0.443 nan 8.270 nan 0.000 0.507 220 S N 1.045 116.689 115.700 -0.092 0.000 2.345 220 S HA -0.140 4.328 4.470 -0.003 0.000 0.220 220 S C 1.053 175.665 174.600 0.019 0.000 1.031 220 S CA 1.354 59.526 58.200 -0.046 0.000 0.996 220 S CB -0.133 62.973 63.200 -0.156 0.000 0.882 220 S HN 0.756 nan 8.310 nan 0.000 0.445 221 S N 1.874 117.534 115.700 -0.067 0.000 2.955 221 S HA 0.390 4.858 4.470 -0.003 0.000 0.294 221 S C -0.543 173.976 174.600 -0.135 0.000 1.198 221 S CA -0.635 57.528 58.200 -0.061 0.000 1.008 221 S CB -0.327 62.852 63.200 -0.034 0.000 1.279 221 S HN 0.481 nan 8.310 nan 0.000 0.508 222 E N 2.694 122.688 120.200 -0.342 0.000 2.407 222 E HA 0.446 4.794 4.350 -0.003 0.000 0.279 222 E C -1.708 174.304 176.600 -0.979 0.000 1.012 222 E CA -1.046 55.022 56.400 -0.555 0.000 0.800 222 E CB 1.385 30.804 29.700 -0.468 0.000 1.276 222 E HN 0.301 nan 8.360 nan 0.000 0.452 223 V N 3.663 123.234 119.914 -0.571 0.000 2.432 223 V HA 0.144 4.262 4.120 -0.003 0.000 0.271 223 V C -0.374 175.493 176.094 -0.379 0.000 1.046 223 V CA 0.065 62.125 62.300 -0.399 0.000 0.945 223 V CB 0.158 31.888 31.823 -0.155 0.000 0.992 223 V HN 0.685 nan 8.190 nan 0.000 0.471 224 Y N 2.841 123.137 120.300 -0.007 0.000 2.444 224 Y HA 0.619 5.167 4.550 -0.004 0.000 0.252 224 Y C 1.278 177.178 175.900 -0.000 0.000 1.091 224 Y CA 0.340 58.435 58.100 -0.009 0.000 1.276 224 Y CB 0.679 39.129 38.460 -0.017 0.000 1.170 224 Y HN 0.817 nan 8.280 nan 0.000 0.517 225 G N -0.221 108.661 108.800 0.136 0.000 2.343 225 G HA2 0.284 4.242 3.960 -0.003 0.000 0.289 225 G HA3 0.284 4.242 3.960 -0.003 0.000 0.289 225 G C -1.983 172.950 174.900 0.055 0.000 1.295 225 G CA -1.130 44.017 45.100 0.077 0.000 0.869 225 G HN -0.131 nan 8.290 nan 0.000 0.522 226 Q N -0.099 119.719 119.800 0.029 0.000 2.353 226 Q HA 0.608 4.946 4.340 -0.003 0.000 0.268 226 Q C -1.106 174.898 176.000 0.007 0.000 1.045 226 Q CA -0.766 55.050 55.803 0.021 0.000 0.811 226 Q CB 2.396 31.142 28.738 0.014 0.000 1.305 226 Q HN 0.542 nan 8.270 nan 0.000 0.447 227 T N 1.088 115.650 114.554 0.013 0.000 2.771 227 T HA 0.223 4.571 4.350 -0.003 0.000 0.281 227 T C 0.024 174.728 174.700 0.007 0.000 0.982 227 T CA -0.734 61.369 62.100 0.005 0.000 0.978 227 T CB 0.767 69.644 68.868 0.015 0.000 0.930 227 T HN 0.394 nan 8.240 nan 0.000 0.447 228 N N 3.025 121.724 118.700 -0.002 0.000 2.439 228 N HA 0.082 4.820 4.740 -0.003 0.000 0.243 228 N C 0.696 176.215 175.510 0.014 0.000 1.088 228 N CA -0.241 52.812 53.050 0.005 0.000 0.940 228 N CB 0.562 39.049 38.487 0.001 0.000 1.180 228 N HN 0.634 nan 8.380 nan 0.000 0.505 229 I N 3.919 124.501 120.570 0.020 0.000 2.429 229 I HA 0.213 4.381 4.170 -0.003 0.000 0.247 229 I C 1.273 177.406 176.117 0.026 0.000 1.099 229 I CA 0.856 62.171 61.300 0.025 0.000 1.422 229 I CB -0.943 37.074 38.000 0.028 0.000 1.112 229 I HN 0.520 nan 8.210 nan 0.000 0.430 236 R N 2.562 123.071 120.500 0.015 0.000 2.291 236 R HA 0.457 4.795 4.340 -0.003 0.000 0.333 236 R C 0.166 176.480 176.300 0.023 0.000 1.082 236 R CA -0.461 55.648 56.100 0.015 0.000 0.948 236 R CB -0.189 30.117 30.300 0.010 0.000 1.009 236 R HN 0.497 nan 8.270 nan 0.000 0.460 237 I N 5.591 126.179 120.570 0.029 0.000 2.498 237 I HA 0.444 4.612 4.170 -0.003 0.000 0.301 237 I C -2.041 174.100 176.117 0.041 0.000 0.984 237 I CA -3.389 57.934 61.300 0.040 0.000 1.204 237 I CB 1.251 39.280 38.000 0.050 0.000 1.362 237 I HN 0.375 nan 8.210 nan 0.000 0.471 238 P HA 0.496 nan 4.420 nan 0.000 0.281 238 P C -0.714 176.629 177.300 0.073 0.000 1.264 238 P CA -0.433 62.699 63.100 0.053 0.000 0.824 238 P CB 1.331 33.058 31.700 0.045 0.000 1.092 239 I N 1.008 121.636 120.570 0.096 0.000 2.563 239 I HA 0.133 4.301 4.170 -0.003 0.000 0.276 239 I C 0.348 176.593 176.117 0.213 0.000 1.074 239 I CA -0.199 61.194 61.300 0.155 0.000 1.124 239 I CB 1.064 39.160 38.000 0.160 0.000 1.225 239 I HN 0.228 nan 8.210 nan 0.000 0.482 240 S N 1.948 117.722 115.700 0.124 0.000 2.602 240 S HA 0.397 4.865 4.470 -0.003 0.000 0.240 240 S C 0.511 175.184 174.600 0.121 0.000 0.992 240 S CA -0.560 57.639 58.200 -0.000 0.000 0.971 240 S CB 0.821 64.000 63.200 -0.035 0.000 0.855 240 S HN 0.619 nan 8.310 nan 0.000 0.481 241 G N 1.240 110.201 108.800 0.268 0.000 2.643 241 G HA2 0.722 4.680 3.960 -0.003 0.000 0.305 241 G HA3 0.722 4.680 3.960 -0.003 0.000 0.305 241 G C -1.163 173.836 174.900 0.165 0.000 1.387 241 G CA -0.782 44.437 45.100 0.199 0.000 0.982 241 G HN 0.371 nan 8.290 nan 0.000 0.501 242 I N 1.295 121.911 120.570 0.077 0.000 2.654 242 I HA 0.529 4.697 4.170 -0.003 0.000 0.282 242 I C -0.224 175.828 176.117 -0.108 0.000 1.258 242 I CA -0.474 60.781 61.300 -0.074 0.000 1.088 242 I CB 1.752 39.599 38.000 -0.255 0.000 1.316 242 I HN 0.750 nan 8.210 nan 0.000 0.448 243 A N 3.795 126.547 122.820 -0.113 0.000 2.566 243 A HA 0.929 5.247 4.320 -0.003 0.000 0.292 243 A C -0.301 177.217 177.584 -0.110 0.000 1.112 243 A CA -0.583 51.375 52.037 -0.131 0.000 0.707 243 A CB 1.544 20.446 19.000 -0.163 0.000 1.302 243 A HN 0.723 nan 8.150 nan 0.000 0.409 244 G N 0.175 108.907 108.800 -0.113 0.000 2.432 244 G HA2 0.392 4.350 3.960 -0.003 0.000 0.257 244 G HA3 0.392 4.350 3.960 -0.003 0.000 0.257 244 G C 0.525 175.357 174.900 -0.113 0.000 1.238 244 G CA 0.515 45.546 45.100 -0.114 0.000 0.838 244 G HN 0.889 nan 8.290 nan 0.000 0.547 245 D N 1.536 121.866 120.400 -0.115 0.000 2.170 245 D HA -0.262 4.376 4.640 -0.003 0.000 0.193 245 D C 1.784 178.016 176.300 -0.114 0.000 1.004 245 D CA 1.597 55.536 54.000 -0.103 0.000 0.860 245 D CB -0.119 40.620 40.800 -0.102 0.000 0.931 245 D HN 0.378 nan 8.370 nan 0.000 0.448 246 Q N 0.184 119.879 119.800 -0.174 0.000 2.050 246 Q HA -0.123 4.215 4.340 -0.003 0.000 0.202 246 Q C 2.406 178.373 176.000 -0.055 0.000 0.980 246 Q CA 1.487 57.215 55.803 -0.125 0.000 0.840 246 Q CB -0.628 28.017 28.738 -0.155 0.000 0.898 246 Q HN 0.487 nan 8.270 nan 0.000 0.424 247 Q N 0.649 120.411 119.800 -0.064 0.000 2.170 247 Q HA -0.024 4.314 4.340 -0.003 0.000 0.203 247 Q C 2.001 177.993 176.000 -0.014 0.000 0.976 247 Q CA 1.460 57.241 55.803 -0.036 0.000 0.858 247 Q CB -0.459 28.237 28.738 -0.069 0.000 0.907 247 Q HN 0.429 nan 8.270 nan 0.000 0.433 248 A N 0.863 123.657 122.820 -0.044 0.000 1.865 248 A HA -0.177 4.141 4.320 -0.003 0.000 0.217 248 A C 2.282 179.871 177.584 0.009 0.000 1.191 248 A CA 1.880 53.902 52.037 -0.024 0.000 0.623 248 A CB -1.113 17.857 19.000 -0.050 0.000 0.826 248 A HN 0.405 nan 8.150 nan 0.000 0.444 249 A N -0.934 121.879 122.820 -0.011 0.000 1.930 249 A HA 0.016 4.334 4.320 -0.003 0.000 0.217 249 A C 2.075 179.665 177.584 0.011 0.000 1.175 249 A CA 1.649 53.680 52.037 -0.010 0.000 0.627 249 A CB -0.558 18.442 19.000 0.000 0.000 0.815 249 A HN 0.627 nan 8.150 nan 0.000 0.443 250 L N -1.591 119.656 121.223 0.039 0.000 2.079 250 L HA -0.098 4.240 4.340 -0.003 0.000 0.210 250 L C 2.064 178.990 176.870 0.095 0.000 1.081 250 L CA 1.827 56.703 54.840 0.060 0.000 0.752 250 L CB -0.967 41.131 42.059 0.065 0.000 0.896 250 L HN 0.418 nan 8.230 nan 0.000 0.433 251 F N 0.339 120.234 119.950 -0.091 0.000 2.074 251 F HA 0.051 4.576 4.527 -0.003 0.000 0.293 251 F C 2.364 178.057 175.800 -0.178 0.000 1.116 251 F CA 1.543 59.476 58.000 -0.111 0.000 1.212 251 F CB -1.073 37.850 39.000 -0.128 0.000 0.998 251 F HN 0.125 nan 8.300 nan 0.000 0.471 252 G N -1.069 107.587 108.800 -0.239 0.000 2.516 252 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.221 252 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.221 252 G C 1.405 176.157 174.900 -0.248 0.000 1.107 252 G CA 0.948 45.768 45.100 -0.468 0.000 0.747 252 G HN 0.459 nan 8.290 nan 0.000 0.567 253 Q N -0.876 118.837 119.800 -0.145 0.000 2.319 253 Q HA 0.327 4.665 4.340 -0.003 0.000 0.202 253 Q C 0.657 176.609 176.000 -0.081 0.000 0.896 253 Q CA -0.413 55.346 55.803 -0.074 0.000 0.942 253 Q CB -0.017 28.706 28.738 -0.025 0.000 1.083 253 Q HN 0.075 nan 8.270 nan 0.000 0.510 254 L N -0.161 120.966 121.223 -0.160 0.000 3.678 254 L HA -0.262 4.076 4.340 -0.003 0.000 0.425 254 L C -0.807 176.012 176.870 -0.085 0.000 1.240 254 L CA 0.480 55.213 54.840 -0.178 0.000 0.876 254 L CB -2.642 39.341 42.059 -0.128 0.000 1.766 254 L HN 0.394 nan 8.230 nan 0.000 0.917 255 C N -0.634 118.643 119.300 -0.037 0.000 2.687 255 C HA 0.382 4.840 4.460 -0.003 0.000 0.490 255 C C 1.838 176.854 174.990 0.043 0.000 1.265 255 C CA -0.430 58.593 59.018 0.008 0.000 1.569 255 C CB -0.613 27.140 27.740 0.021 0.000 2.080 255 C HN 0.412 nan 8.230 nan 0.000 0.618 256 V N 1.948 121.881 119.914 0.031 0.000 3.421 256 V HA 0.101 4.219 4.120 -0.003 0.000 0.316 256 V C 0.417 176.553 176.094 0.069 0.000 1.347 256 V CA 0.714 63.070 62.300 0.093 0.000 1.183 256 V CB -0.873 31.007 31.823 0.095 0.000 1.092 256 V HN 0.800 nan 8.190 nan 0.000 0.433 257 K N -0.628 119.798 120.400 0.044 0.000 2.502 257 K HA 0.488 4.806 4.320 -0.003 0.000 0.257 257 K C -0.444 176.175 176.600 0.032 0.000 0.938 257 K CA -0.816 55.494 56.287 0.038 0.000 0.819 257 K CB 1.643 34.159 32.500 0.027 0.000 1.333 257 K HN -0.111 nan 8.250 nan 0.000 0.434 258 E N 0.970 121.191 120.200 0.034 0.000 3.557 258 E HA -0.211 4.137 4.350 -0.003 0.000 0.264 258 E C 0.677 177.289 176.600 0.019 0.000 0.847 258 E CA 2.052 58.470 56.400 0.031 0.000 0.966 258 E CB -0.190 29.527 29.700 0.028 0.000 0.905 258 E HN 0.923 nan 8.360 nan 0.000 0.567 259 G N 3.470 112.281 108.800 0.018 0.000 2.159 259 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.256 259 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.256 259 G C 0.230 175.130 174.900 0.001 0.000 0.977 259 G CA 0.355 45.458 45.100 0.004 0.000 0.652 259 G HN 0.454 nan 8.290 nan 0.000 0.531 260 M N 0.628 120.235 119.600 0.012 0.000 2.233 260 M HA 0.650 5.128 4.480 -0.003 0.000 0.355 260 M C 0.282 176.593 176.300 0.018 0.000 1.191 260 M CA 0.239 55.545 55.300 0.011 0.000 1.101 260 M CB 1.881 34.489 32.600 0.014 0.000 1.592 260 M HN 0.627 nan 8.290 nan 0.000 0.461 261 A N 2.832 125.661 122.820 0.014 0.000 2.539 261 A HA 0.887 5.205 4.320 -0.003 0.000 0.296 261 A C -1.457 176.139 177.584 0.020 0.000 1.073 261 A CA -0.909 51.139 52.037 0.018 0.000 0.700 261 A CB 1.683 20.690 19.000 0.011 0.000 1.296 261 A HN 0.779 nan 8.150 nan 0.000 0.405 262 K N 0.335 120.750 120.400 0.025 0.000 2.477 262 K HA 0.716 5.034 4.320 -0.003 0.000 0.255 262 K C -1.085 175.524 176.600 0.015 0.000 0.952 262 K CA -0.631 55.673 56.287 0.030 0.000 0.826 262 K CB 1.536 34.058 32.500 0.036 0.000 1.331 262 K HN 0.480 nan 8.250 nan 0.000 0.437 263 N N 0.266 118.972 118.700 0.011 0.000 2.354 263 N HA 0.398 5.136 4.740 -0.003 0.000 0.287 263 N C -1.492 173.963 175.510 -0.091 0.000 1.016 263 N CA -0.321 52.674 53.050 -0.092 0.000 0.871 263 N CB 2.170 40.541 38.487 -0.193 0.000 1.299 263 N HN 0.681 nan 8.380 nan 0.000 0.482 264 T N 2.881 117.368 114.554 -0.112 0.000 2.902 264 T HA 0.371 4.719 4.350 -0.003 0.000 0.283 264 T C -1.029 173.562 174.700 -0.180 0.000 1.009 264 T CA -0.031 62.070 62.100 0.003 0.000 1.051 264 T CB 0.283 69.221 68.868 0.117 0.000 0.999 264 T HN 0.326 nan 8.240 nan 0.000 0.474 265 Y N 1.747 122.079 120.300 0.053 0.000 2.712 265 Y HA 0.562 5.110 4.550 -0.003 0.000 0.328 265 Y C 0.760 176.702 175.900 0.070 0.000 0.995 265 Y CA -0.583 57.539 58.100 0.036 0.000 1.283 265 Y CB 1.074 39.539 38.460 0.009 0.000 1.092 265 Y HN 0.835 nan 8.280 nan 0.000 0.519 266 G N -0.079 108.847 108.800 0.209 0.000 3.259 266 G HA2 0.089 4.047 3.960 -0.003 0.000 0.178 266 G HA3 0.089 4.047 3.960 -0.003 0.000 0.178 266 G C 0.736 175.758 174.900 0.203 0.000 1.129 266 G CA -0.328 44.894 45.100 0.203 0.000 0.816 266 G HN 0.222 nan 8.290 nan 0.000 0.634 267 T N 0.116 114.816 114.554 0.244 0.000 2.849 267 T HA 0.163 4.511 4.350 -0.003 0.000 0.270 267 T C 1.017 175.877 174.700 0.266 0.000 1.066 267 T CA 1.867 64.124 62.100 0.262 0.000 1.130 267 T CB -0.406 68.667 68.868 0.342 0.000 0.864 267 T HN 0.762 nan 8.240 nan 0.000 0.481 268 G N -1.567 107.394 108.800 0.268 0.000 3.086 268 G HA2 0.506 4.465 3.960 -0.003 0.000 0.282 268 G HA3 0.506 4.465 3.960 -0.003 0.000 0.282 268 G C -1.561 173.200 174.900 -0.232 0.000 1.343 268 G CA -0.425 44.706 45.100 0.052 0.000 0.895 268 G HN 0.249 nan 8.290 nan 0.000 0.557 269 C N -0.163 118.687 119.300 -0.750 0.000 2.408 269 C HA 0.802 5.260 4.460 -0.003 0.000 0.321 269 C C -1.498 172.700 174.990 -1.320 0.000 1.245 269 C CA -0.637 57.917 59.018 -0.775 0.000 1.523 269 C CB -0.356 27.085 27.740 -0.498 0.000 2.178 269 C HN 0.427 nan 8.230 nan 0.000 0.488 270 F N 3.979 123.856 119.950 -0.121 0.000 2.579 270 F HA 0.499 5.024 4.527 -0.004 0.000 0.325 270 F C 0.077 175.825 175.800 -0.088 0.000 1.162 270 F CA -0.612 57.349 58.000 -0.065 0.000 0.946 270 F CB 1.011 39.995 39.000 -0.027 0.000 1.211 270 F HN 0.238 nan 8.300 nan 0.000 0.447 271 M N 5.037 124.675 119.600 0.064 0.000 2.066 271 M HA 0.490 4.968 4.480 -0.003 0.000 0.340 271 M C -1.782 174.561 176.300 0.072 0.000 1.053 271 M CA -0.694 54.617 55.300 0.019 0.000 0.983 271 M CB 1.106 33.680 32.600 -0.044 0.000 1.520 271 M HN 0.544 nan 8.290 nan 0.000 0.428 272 L N 5.046 126.308 121.223 0.066 0.000 2.346 272 L HA 0.631 4.969 4.340 -0.003 0.000 0.276 272 L C -0.502 176.398 176.870 0.050 0.000 1.006 272 L CA -0.063 54.819 54.840 0.070 0.000 0.817 272 L CB 2.053 44.155 42.059 0.073 0.000 1.272 272 L HN 0.705 nan 8.230 nan 0.000 0.421 273 M N 3.740 123.371 119.600 0.051 0.000 2.259 273 M HA 0.384 4.862 4.480 -0.003 0.000 0.304 273 M C -0.872 175.458 176.300 0.049 0.000 1.019 273 M CA -0.441 54.883 55.300 0.040 0.000 0.922 273 M CB 1.392 34.009 32.600 0.028 0.000 1.600 273 M HN 0.685 nan 8.290 nan 0.000 0.433 274 N N 2.660 121.388 118.700 0.047 0.000 2.492 274 N HA 0.065 4.803 4.740 -0.003 0.000 0.262 274 N C 0.004 175.549 175.510 0.059 0.000 1.202 274 N CA 0.677 53.761 53.050 0.057 0.000 0.926 274 N CB 1.008 39.527 38.487 0.054 0.000 1.078 274 N HN 0.809 nan 8.380 nan 0.000 0.454 275 T N 0.533 115.139 114.554 0.086 0.000 3.174 275 T HA 0.322 4.670 4.350 -0.003 0.000 0.269 275 T C 1.178 175.941 174.700 0.105 0.000 1.017 275 T CA 0.036 62.187 62.100 0.085 0.000 0.899 275 T CB 0.059 68.977 68.868 0.083 0.000 1.077 275 T HN 0.731 nan 8.240 nan 0.000 0.552 276 G N 2.883 111.738 108.800 0.092 0.000 2.622 276 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.307 276 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.307 276 G C 0.465 175.438 174.900 0.122 0.000 1.226 276 G CA 0.341 45.489 45.100 0.080 0.000 0.997 276 G HN 0.474 nan 8.290 nan 0.000 0.551 277 E N 1.594 121.866 120.200 0.121 0.000 2.416 277 E HA 0.116 4.464 4.350 -0.003 0.000 0.189 277 E C 0.744 177.510 176.600 0.277 0.000 1.091 277 E CA 0.456 56.953 56.400 0.163 0.000 0.889 277 E CB 0.171 29.926 29.700 0.091 0.000 1.015 277 E HN 0.383 nan 8.360 nan 0.000 0.479 278 K N 0.737 121.317 120.400 0.299 0.000 2.535 278 K HA 0.356 4.674 4.320 -0.003 0.000 0.251 278 K C -1.646 174.807 176.600 -0.245 0.000 0.942 278 K CA -0.573 55.736 56.287 0.036 0.000 0.798 278 K CB 1.975 34.456 32.500 -0.032 0.000 1.267 278 K HN -0.094 nan 8.250 nan 0.000 0.434 279 A N 4.358 126.581 122.820 -0.995 0.000 2.415 279 A HA 0.311 4.629 4.320 -0.003 0.000 0.309 279 A C -0.018 177.321 177.584 -0.408 0.000 1.356 279 A CA -0.527 50.922 52.037 -0.981 0.000 0.998 279 A CB 0.015 17.960 19.000 -1.758 0.000 1.145 279 A HN 0.501 nan 8.150 nan 0.000 0.545 280 V N 3.204 122.996 119.914 -0.203 0.000 2.785 280 V HA 0.594 4.712 4.120 -0.003 0.000 0.300 280 V C 0.165 176.209 176.094 -0.082 0.000 1.062 280 V CA -0.672 61.563 62.300 -0.108 0.000 1.029 280 V CB 1.246 33.036 31.823 -0.055 0.000 1.024 280 V HN 0.916 nan 8.190 nan 0.000 0.477 281 K N 3.992 124.359 120.400 -0.055 0.000 2.227 281 K HA 0.499 4.817 4.320 -0.003 0.000 0.280 281 K C -0.120 176.469 176.600 -0.018 0.000 1.041 281 K CA 0.142 56.407 56.287 -0.038 0.000 0.905 281 K CB 1.359 33.840 32.500 -0.030 0.000 1.068 281 K HN 0.678 nan 8.250 nan 0.000 0.470 282 S N 2.634 118.328 115.700 -0.010 0.000 2.516 282 S HA 0.015 4.483 4.470 -0.003 0.000 0.282 282 S C 0.301 174.908 174.600 0.013 0.000 1.286 282 S CA -0.412 57.794 58.200 0.011 0.000 1.066 282 S CB 0.367 63.586 63.200 0.031 0.000 0.884 282 S HN 0.753 nan 8.310 nan 0.000 0.491 283 E N 3.568 123.779 120.200 0.020 0.000 2.476 283 E HA 0.089 4.437 4.350 -0.003 0.000 0.199 283 E C -0.359 176.261 176.600 0.034 0.000 1.021 283 E CA 0.229 56.641 56.400 0.021 0.000 0.907 283 E CB 0.163 29.873 29.700 0.016 0.000 0.974 283 E HN 0.771 nan 8.360 nan 0.000 0.489 284 N N -0.652 118.075 118.700 0.045 0.000 2.642 284 N HA 0.248 4.986 4.740 -0.003 0.000 0.308 284 N C 0.334 175.903 175.510 0.098 0.000 1.914 284 N CA 0.277 53.362 53.050 0.058 0.000 0.893 284 N CB 1.444 39.956 38.487 0.043 0.000 1.322 284 N HN 0.025 nan 8.380 nan 0.000 0.490 285 G N -0.073 108.807 108.800 0.134 0.000 2.155 285 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.257 285 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.257 285 G C -0.049 175.117 174.900 0.443 0.000 0.983 285 G CA 0.335 45.615 45.100 0.299 0.000 0.676 285 G HN 0.326 nan 8.290 nan 0.000 0.528 286 L N -0.728 120.635 121.223 0.234 0.000 2.492 286 L HA 0.823 5.161 4.340 -0.003 0.000 0.263 286 L C 0.852 177.812 176.870 0.150 0.000 1.062 286 L CA -1.385 53.598 54.840 0.238 0.000 0.817 286 L CB 1.031 43.178 42.059 0.148 0.000 1.441 286 L HN 0.039 nan 8.230 nan 0.000 0.493 287 L N -0.564 120.757 121.223 0.163 0.000 2.354 287 L HA 0.561 4.899 4.340 -0.003 0.000 0.269 287 L C -0.808 176.096 176.870 0.057 0.000 1.005 287 L CA -0.659 54.236 54.840 0.091 0.000 0.819 287 L CB 1.817 43.959 42.059 0.137 0.000 1.311 287 L HN 0.489 nan 8.230 nan 0.000 0.423 288 T N -0.081 114.473 114.554 0.001 0.000 2.756 288 T HA 0.505 4.853 4.350 -0.003 0.000 0.290 288 T C -0.088 174.616 174.700 0.006 0.000 0.985 288 T CA -0.450 61.645 62.100 -0.008 0.000 0.955 288 T CB 1.686 70.514 68.868 -0.065 0.000 0.930 288 T HN 0.680 nan 8.240 nan 0.000 0.451 289 T N 2.071 116.662 114.554 0.060 0.000 2.841 289 T HA 0.641 4.989 4.350 -0.003 0.000 0.296 289 T C -1.005 173.751 174.700 0.092 0.000 1.166 289 T CA -0.668 61.461 62.100 0.048 0.000 1.007 289 T CB 1.028 69.908 68.868 0.020 0.000 1.253 289 T HN 0.444 nan 8.240 nan 0.000 0.511 290 I N 2.783 123.353 120.570 0.000 0.000 2.395 290 I HA 0.611 4.779 4.170 -0.003 0.000 0.289 290 I C 0.567 176.624 176.117 -0.101 0.000 1.023 290 I CA 0.293 61.528 61.300 -0.108 0.000 1.350 290 I CB 1.018 38.927 38.000 -0.152 0.000 1.409 290 I HN 0.821 nan 8.210 nan 0.000 0.507 291 A N 5.009 127.749 122.820 -0.134 0.000 3.042 291 A HA 0.742 5.060 4.320 -0.003 0.000 0.229 291 A C -1.302 176.210 177.584 -0.120 0.000 1.185 291 A CA -0.428 51.553 52.037 -0.093 0.000 0.844 291 A CB 0.927 19.906 19.000 -0.035 0.000 1.403 291 A HN 0.618 nan 8.150 nan 0.000 0.555 292 C N 0.296 119.539 119.300 -0.094 0.000 2.319 292 C HA 0.702 5.160 4.460 -0.003 0.000 0.323 292 C C 1.092 176.080 174.990 -0.004 0.000 1.277 292 C CA -0.338 58.604 59.018 -0.128 0.000 1.517 292 C CB 0.141 27.652 27.740 -0.381 0.000 2.206 292 C HN 1.016 nan 8.230 nan 0.000 0.486 293 G N 3.457 112.250 108.800 -0.011 0.000 2.621 293 G HA2 0.367 4.325 3.960 -0.003 0.000 0.271 293 G HA3 0.367 4.325 3.960 -0.003 0.000 0.271 293 G C -1.625 173.376 174.900 0.169 0.000 1.236 293 G CA -0.641 44.496 45.100 0.063 0.000 0.958 293 G HN 0.487 nan 8.290 nan 0.000 0.512 294 P HA -0.018 nan 4.420 nan 0.000 0.236 294 P C 1.245 178.686 177.300 0.235 0.000 1.172 294 P CA 1.672 64.924 63.100 0.253 0.000 0.759 294 P CB 0.169 31.950 31.700 0.135 0.000 0.843 295 T N -6.817 107.825 114.554 0.145 0.000 3.016 295 T HA 0.436 4.784 4.350 -0.003 0.000 0.271 295 T C 1.231 175.958 174.700 0.045 0.000 0.968 295 T CA 0.600 62.768 62.100 0.113 0.000 0.891 295 T CB 0.030 68.944 68.868 0.076 0.000 1.149 295 T HN 0.147 nan 8.240 nan 0.000 0.524 296 G N 2.064 110.840 108.800 -0.040 0.000 2.205 296 G HA2 -0.101 3.857 3.960 -0.003 0.000 0.180 296 G HA3 -0.101 3.857 3.960 -0.003 0.000 0.180 296 G C -0.277 174.586 174.900 -0.062 0.000 1.004 296 G CA -0.005 45.019 45.100 -0.128 0.000 0.670 296 G HN 0.893 nan 8.290 nan 0.000 0.496 297 E N 1.774 121.960 120.200 -0.024 0.000 2.249 297 E HA 0.526 4.874 4.350 -0.003 0.000 0.280 297 E C 0.564 177.147 176.600 -0.028 0.000 1.016 297 E CA -0.688 55.716 56.400 0.007 0.000 0.830 297 E CB 1.766 31.474 29.700 0.013 0.000 1.081 297 E HN 0.417 nan 8.360 nan 0.000 0.395 298 V N 4.002 123.904 119.914 -0.020 0.000 2.877 298 V HA -0.157 3.961 4.120 -0.003 0.000 0.294 298 V C 0.394 176.335 176.094 -0.255 0.000 1.280 298 V CA 0.969 63.167 62.300 -0.170 0.000 1.372 298 V CB -0.717 30.916 31.823 -0.316 0.000 0.867 298 V HN 0.718 nan 8.190 nan 0.000 0.513 299 N N 1.920 120.398 118.700 -0.371 0.000 2.972 299 N HA 0.614 5.352 4.740 -0.003 0.000 0.262 299 N C -1.485 173.694 175.510 -0.551 0.000 1.478 299 N CA -0.627 52.227 53.050 -0.327 0.000 0.841 299 N CB 1.643 40.066 38.487 -0.107 0.000 1.512 299 N HN 0.453 nan 8.380 nan 0.000 0.548 300 Y N -0.209 120.073 120.300 -0.029 0.000 2.570 300 Y HA 0.825 5.374 4.550 -0.002 0.000 0.345 300 Y C -0.226 175.660 175.900 -0.024 0.000 1.014 300 Y CA -0.777 57.296 58.100 -0.045 0.000 1.063 300 Y CB 2.071 40.492 38.460 -0.064 0.000 1.272 300 Y HN 0.597 nan 8.280 nan 0.000 0.477 301 A N 1.556 124.499 122.820 0.205 0.000 2.594 301 A HA 0.587 4.905 4.320 -0.003 0.000 0.296 301 A C -2.177 175.460 177.584 0.088 0.000 1.061 301 A CA -0.719 51.384 52.037 0.110 0.000 0.689 301 A CB 1.093 20.137 19.000 0.075 0.000 1.280 301 A HN 0.699 nan 8.150 nan 0.000 0.406 302 L N 1.916 123.182 121.223 0.071 0.000 2.283 302 L HA 0.459 4.797 4.340 -0.003 0.000 0.287 302 L C 0.265 177.188 176.870 0.088 0.000 1.073 302 L CA 0.021 54.902 54.840 0.068 0.000 0.822 302 L CB 0.993 43.082 42.059 0.050 0.000 1.186 302 L HN 0.904 nan 8.230 nan 0.000 0.436 303 E N 2.943 123.214 120.200 0.119 0.000 2.222 303 E HA 0.578 4.926 4.350 -0.003 0.000 0.267 303 E C -0.633 176.100 176.600 0.223 0.000 0.884 303 E CA -0.753 55.747 56.400 0.167 0.000 0.764 303 E CB 2.058 31.876 29.700 0.196 0.000 1.169 303 E HN 0.586 nan 8.360 nan 0.000 0.413 304 G N 2.316 111.238 108.800 0.203 0.000 2.588 304 G HA2 0.596 4.554 3.960 -0.003 0.000 0.312 304 G HA3 0.596 4.554 3.960 -0.003 0.000 0.312 304 G C -0.897 174.111 174.900 0.181 0.000 1.257 304 G CA -0.384 44.824 45.100 0.180 0.000 0.994 304 G HN 0.547 nan 8.290 nan 0.000 0.498 305 A N 2.234 125.227 122.820 0.288 0.000 2.292 305 A HA 0.727 5.045 4.320 -0.003 0.000 0.319 305 A C -0.484 176.987 177.584 -0.189 0.000 1.206 305 A CA -0.526 51.660 52.037 0.248 0.000 0.835 305 A CB 1.626 21.097 19.000 0.785 0.000 1.164 305 A HN 0.759 nan 8.150 nan 0.000 0.505 306 V N 4.256 123.896 119.914 -0.455 0.000 2.378 306 V HA 0.244 4.362 4.120 -0.003 0.000 0.288 306 V C 0.289 176.240 176.094 -0.238 0.000 1.016 306 V CA -0.270 61.783 62.300 -0.413 0.000 0.840 306 V CB 0.757 32.371 31.823 -0.348 0.000 0.994 306 V HN 0.885 nan 8.190 nan 0.000 0.431 307 F N 3.197 123.059 119.950 -0.147 0.000 2.134 307 F HA 0.061 4.586 4.527 -0.004 0.000 0.299 307 F C 1.231 177.055 175.800 0.040 0.000 1.097 307 F CA 0.942 58.942 58.000 0.000 0.000 1.264 307 F CB -0.252 38.738 39.000 -0.017 0.000 1.001 307 F HN 0.259 nan 8.300 nan 0.000 0.479 308 M N -0.557 119.158 119.600 0.192 0.000 2.114 308 M HA 0.519 4.997 4.480 -0.003 0.000 0.332 308 M C 0.354 176.696 176.300 0.070 0.000 1.014 308 M CA -0.177 55.189 55.300 0.111 0.000 0.956 308 M CB 1.200 33.853 32.600 0.088 0.000 1.551 308 M HN 0.154 nan 8.290 nan 0.000 0.427 309 A N 2.945 125.807 122.820 0.069 0.000 1.714 309 A HA 0.535 4.853 4.320 -0.003 0.000 0.158 309 A C 1.528 179.169 177.584 0.095 0.000 1.763 309 A CA 0.638 52.724 52.037 0.082 0.000 1.419 309 A CB -0.966 18.076 19.000 0.070 0.000 1.113 309 A HN 0.732 nan 8.150 nan 0.000 0.895 310 G N 0.385 109.255 108.800 0.116 0.000 2.440 310 G HA2 0.010 3.968 3.960 -0.003 0.000 0.218 310 G HA3 0.010 3.968 3.960 -0.003 0.000 0.218 310 G C 1.704 176.656 174.900 0.087 0.000 1.154 310 G CA 2.073 47.241 45.100 0.113 0.000 0.767 310 G HN 1.160 nan 8.290 nan 0.000 0.552 311 A N 1.376 124.240 122.820 0.073 0.000 1.927 311 A HA -0.177 4.141 4.320 -0.003 0.000 0.220 311 A C 2.783 180.347 177.584 -0.033 0.000 1.185 311 A CA 3.157 55.206 52.037 0.019 0.000 0.639 311 A CB -0.990 17.998 19.000 -0.020 0.000 0.820 311 A HN 0.906 nan 8.150 nan 0.000 0.451 312 S N -0.246 115.419 115.700 -0.059 0.000 2.359 312 S HA -0.176 4.292 4.470 -0.003 0.000 0.224 312 S C 1.714 176.395 174.600 0.136 0.000 1.035 312 S CA 1.637 59.807 58.200 -0.050 0.000 1.018 312 S CB -0.641 62.568 63.200 0.015 0.000 0.876 312 S HN 0.273 nan 8.310 nan 0.000 0.448 313 I N 2.738 123.372 120.570 0.107 0.000 2.286 313 I HA -0.125 4.043 4.170 -0.003 0.000 0.248 313 I C 2.798 178.967 176.117 0.086 0.000 1.115 313 I CA 1.163 62.525 61.300 0.103 0.000 1.392 313 I CB -1.222 36.832 38.000 0.090 0.000 1.065 313 I HN 0.398 nan 8.210 nan 0.000 0.418 314 Q N -1.652 118.200 119.800 0.086 0.000 2.224 314 Q HA -0.245 4.093 4.340 -0.003 0.000 0.203 314 Q C 2.056 178.099 176.000 0.072 0.000 0.970 314 Q CA 1.507 57.353 55.803 0.071 0.000 0.865 314 Q CB -0.408 28.373 28.738 0.072 0.000 0.922 314 Q HN 0.630 nan 8.270 nan 0.000 0.445 315 W N 1.149 122.395 121.300 -0.091 0.000 2.358 315 W HA -0.181 4.478 4.660 -0.002 0.000 0.303 315 W C 1.430 177.922 176.519 -0.045 0.000 1.208 315 W CA 1.187 58.470 57.345 -0.102 0.000 1.274 315 W CB -0.344 28.978 29.460 -0.231 0.000 1.138 315 W HN 0.058 nan 8.180 nan 0.000 0.515 316 L N 0.604 121.744 121.223 -0.138 0.000 2.012 316 L HA -0.273 4.065 4.340 -0.003 0.000 0.210 316 L C 2.931 179.634 176.870 -0.277 0.000 1.073 316 L CA 2.350 57.007 54.840 -0.304 0.000 0.748 316 L CB -0.841 41.183 42.059 -0.059 0.000 0.891 316 L HN 0.112 nan 8.230 nan 0.000 0.431 317 R N -0.376 120.043 120.500 -0.135 0.000 2.062 317 R HA -0.128 4.210 4.340 -0.003 0.000 0.226 317 R C 1.677 177.908 176.300 -0.115 0.000 1.125 317 R CA 1.687 57.728 56.100 -0.099 0.000 0.966 317 R CB -0.218 30.068 30.300 -0.022 0.000 0.861 317 R HN 0.303 nan 8.270 nan 0.000 0.433 318 D N 0.123 120.466 120.400 -0.095 0.000 2.194 318 D HA -0.077 4.561 4.640 -0.003 0.000 0.204 318 D C 1.347 177.574 176.300 -0.123 0.000 0.964 318 D CA 1.158 55.114 54.000 -0.073 0.000 0.846 318 D CB 0.171 40.966 40.800 -0.009 0.000 0.962 318 D HN 0.369 nan 8.370 nan 0.000 0.490 319 E N -0.869 119.182 120.200 -0.248 0.000 2.244 319 E HA 0.126 4.474 4.350 -0.003 0.000 0.196 319 E C 1.922 178.298 176.600 -0.375 0.000 0.939 319 E CA 0.132 56.370 56.400 -0.270 0.000 0.884 319 E CB 0.295 29.884 29.700 -0.185 0.000 0.850 319 E HN -0.031 nan 8.360 nan 0.000 0.481 320 M N 0.072 119.300 119.600 -0.619 0.000 2.287 320 M HA 0.095 4.573 4.480 -0.003 0.000 0.266 320 M C 0.343 176.455 176.300 -0.314 0.000 1.079 320 M CA 0.954 55.944 55.300 -0.517 0.000 1.146 320 M CB -0.319 31.830 32.600 -0.751 0.000 1.374 320 M HN -0.098 nan 8.290 nan 0.000 0.435 321 K N -0.137 120.089 120.400 -0.289 0.000 3.291 321 K HA -0.146 4.172 4.320 -0.003 0.000 0.290 321 K C 0.648 177.130 176.600 -0.196 0.000 1.235 321 K CA 0.072 56.243 56.287 -0.194 0.000 0.848 321 K CB -2.182 30.232 32.500 -0.144 0.000 1.295 321 K HN 0.303 nan 8.250 nan 0.000 0.497 322 L N 0.088 121.167 121.223 -0.240 0.000 2.395 322 L HA 0.124 4.462 4.340 -0.003 0.000 0.218 322 L C 1.368 178.064 176.870 -0.290 0.000 1.130 322 L CA 0.773 55.453 54.840 -0.267 0.000 0.826 322 L CB -0.672 41.223 42.059 -0.274 0.000 0.941 322 L HN 0.365 nan 8.230 nan 0.000 0.451 323 I N -5.225 115.233 120.570 -0.187 0.000 3.354 323 I HA 0.372 4.540 4.170 -0.003 0.000 0.316 323 I C -0.129 175.972 176.117 -0.026 0.000 1.182 323 I CA -0.874 60.371 61.300 -0.093 0.000 0.942 323 I CB 1.886 39.886 38.000 0.000 0.000 1.299 323 I HN -0.166 nan 8.210 nan 0.000 0.473 324 N N -0.244 118.487 118.700 0.051 0.000 2.317 324 N HA 0.183 4.921 4.740 -0.003 0.000 0.199 324 N C -0.920 174.629 175.510 0.066 0.000 1.145 324 N CA -0.004 53.074 53.050 0.046 0.000 0.882 324 N CB 0.966 39.487 38.487 0.056 0.000 1.113 324 N HN 0.583 nan 8.380 nan 0.000 0.486 325 D N -0.182 120.283 120.400 0.108 0.000 2.649 325 D HA 0.444 5.082 4.640 -0.003 0.000 0.249 325 D C 0.367 176.754 176.300 0.144 0.000 1.112 325 D CA -0.479 53.606 54.000 0.143 0.000 0.850 325 D CB 2.161 43.099 40.800 0.230 0.000 1.399 325 D HN 0.012 nan 8.370 nan 0.000 0.503 326 A N 2.549 125.450 122.820 0.135 0.000 1.972 326 A HA -0.239 4.079 4.320 -0.003 0.000 0.219 326 A C 1.846 179.516 177.584 0.144 0.000 1.169 326 A CA 1.208 53.318 52.037 0.123 0.000 0.635 326 A CB -0.775 18.293 19.000 0.113 0.000 0.810 326 A HN 0.699 nan 8.150 nan 0.000 0.446 327 Y N 1.692 122.021 120.300 0.048 0.000 2.002 327 Y HA -0.347 4.201 4.550 -0.003 0.000 0.268 327 Y C 1.876 177.806 175.900 0.050 0.000 1.177 327 Y CA 2.307 60.430 58.100 0.038 0.000 1.111 327 Y CB -0.663 37.809 38.460 0.020 0.000 0.952 327 Y HN 0.418 nan 8.280 nan 0.000 0.491 328 D N -0.414 119.953 120.400 -0.056 0.000 2.203 328 D HA -0.246 4.392 4.640 -0.003 0.000 0.199 328 D C 2.508 178.820 176.300 0.019 0.000 0.997 328 D CA 1.746 55.715 54.000 -0.051 0.000 0.863 328 D CB -0.835 40.123 40.800 0.263 0.000 0.928 328 D HN 0.546 nan 8.370 nan 0.000 0.458 329 S N 0.402 116.152 115.700 0.084 0.000 2.409 329 S HA -0.349 4.119 4.470 -0.003 0.000 0.237 329 S C 1.909 176.485 174.600 -0.040 0.000 1.060 329 S CA 1.895 60.150 58.200 0.092 0.000 1.052 329 S CB -0.460 62.774 63.200 0.056 0.000 0.871 329 S HN 0.454 nan 8.310 nan 0.000 0.465 330 E N -0.229 119.878 120.200 -0.154 0.000 2.047 330 E HA -0.173 4.175 4.350 -0.003 0.000 0.191 330 E C 2.007 178.426 176.600 -0.302 0.000 0.987 330 E CA 1.150 57.422 56.400 -0.214 0.000 0.799 330 E CB -0.410 29.192 29.700 -0.163 0.000 0.752 330 E HN 0.758 nan 8.360 nan 0.000 0.449 331 Y N 0.259 120.286 120.300 -0.455 0.000 2.207 331 Y HA -0.258 4.290 4.550 -0.003 0.000 0.287 331 Y C 1.607 177.153 175.900 -0.591 0.000 1.156 331 Y CA 1.756 59.534 58.100 -0.537 0.000 1.182 331 Y CB -0.374 37.687 38.460 -0.665 0.000 0.979 331 Y HN 0.059 nan 8.280 nan 0.000 0.521 332 F N 0.034 119.765 119.950 -0.365 0.000 2.113 332 F HA -0.053 4.471 4.527 -0.003 0.000 0.297 332 F C 2.682 178.222 175.800 -0.433 0.000 1.103 332 F CA 1.261 59.015 58.000 -0.410 0.000 1.248 332 F CB -1.374 37.494 39.000 -0.220 0.000 0.999 332 F HN 0.125 nan 8.300 nan 0.000 0.475 333 A N -0.156 122.503 122.820 -0.268 0.000 1.972 333 A HA -0.194 4.124 4.320 -0.003 0.000 0.219 333 A C 2.204 179.458 177.584 -0.551 0.000 1.169 333 A CA 2.245 54.007 52.037 -0.458 0.000 0.635 333 A CB -1.441 17.154 19.000 -0.675 0.000 0.810 333 A HN 0.440 nan 8.150 nan 0.000 0.446 334 T N -3.349 110.893 114.554 -0.520 0.000 3.067 334 T HA 0.058 4.406 4.350 -0.003 0.000 0.261 334 T C 1.729 176.231 174.700 -0.329 0.000 1.110 334 T CA 0.894 62.748 62.100 -0.408 0.000 1.113 334 T CB -0.053 68.625 68.868 -0.317 0.000 0.917 334 T HN 0.327 nan 8.240 nan 0.000 0.499 335 K N 1.354 121.514 120.400 -0.400 0.000 2.026 335 K HA 0.017 4.335 4.320 -0.003 0.000 0.208 335 K C 1.418 177.891 176.600 -0.211 0.000 1.048 335 K CA 1.223 57.310 56.287 -0.335 0.000 0.929 335 K CB -0.632 31.652 32.500 -0.359 0.000 0.713 335 K HN 0.554 nan 8.250 nan 0.000 0.439 336 V N -1.032 118.758 119.914 -0.207 0.000 3.036 336 V HA 0.117 4.235 4.120 -0.003 0.000 0.308 336 V C 1.211 177.266 176.094 -0.066 0.000 1.070 336 V CA -0.448 61.785 62.300 -0.113 0.000 1.056 336 V CB 1.387 33.151 31.823 -0.097 0.000 1.084 336 V HN 0.156 nan 8.190 nan 0.000 0.471 337 Q N 1.481 121.286 119.800 0.007 0.000 2.269 337 Q HA 0.102 4.440 4.340 -0.003 0.000 0.201 337 Q C 0.043 176.073 176.000 0.051 0.000 0.946 337 Q CA 1.332 57.148 55.803 0.023 0.000 0.877 337 Q CB 0.233 28.990 28.738 0.033 0.000 0.963 337 Q HN 1.055 nan 8.270 nan 0.000 0.472 338 N N -3.206 115.535 118.700 0.068 0.000 3.020 338 N HA -0.030 4.708 4.740 -0.003 0.000 0.248 338 N C -0.023 175.538 175.510 0.086 0.000 1.480 338 N CA -0.278 52.815 53.050 0.072 0.000 0.874 338 N CB 0.438 38.966 38.487 0.068 0.000 1.433 338 N HN -0.222 nan 8.380 nan 0.000 0.530 339 T N -0.940 113.637 114.554 0.039 0.000 3.113 339 T HA -0.047 4.301 4.350 -0.003 0.000 0.263 339 T C 0.462 175.121 174.700 -0.068 0.000 1.143 339 T CA 1.336 63.447 62.100 0.018 0.000 1.090 339 T CB -1.071 67.764 68.868 -0.054 0.000 0.922 339 T HN 0.696 nan 8.240 nan 0.000 0.521 340 N N -0.297 118.323 118.700 -0.134 0.000 2.800 340 N HA -0.189 4.549 4.740 -0.003 0.000 0.250 340 N C 0.896 176.333 175.510 -0.121 0.000 1.078 340 N CA 1.637 54.519 53.050 -0.281 0.000 0.804 340 N CB -1.565 36.362 38.487 -0.933 0.000 1.135 340 N HN 0.986 nan 8.380 nan 0.000 0.565 341 G N -3.047 105.737 108.800 -0.027 0.000 2.195 341 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.246 341 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.246 341 G C 0.116 175.079 174.900 0.105 0.000 0.984 341 G CA 0.245 45.389 45.100 0.073 0.000 0.633 341 G HN 0.721 nan 8.290 nan 0.000 0.525 342 V N 0.280 120.210 119.914 0.026 0.000 2.811 342 V HA 0.550 4.668 4.120 -0.003 0.000 0.302 342 V C 0.127 176.247 176.094 0.042 0.000 1.063 342 V CA 0.154 62.512 62.300 0.095 0.000 1.088 342 V CB 0.880 32.749 31.823 0.077 0.000 0.982 342 V HN 0.271 nan 8.190 nan 0.000 0.485 343 Y N 1.225 121.661 120.300 0.228 0.000 2.433 343 Y HA 0.541 5.089 4.550 -0.003 0.000 0.337 343 Y C -0.319 175.771 175.900 0.316 0.000 1.026 343 Y CA -0.752 57.519 58.100 0.286 0.000 1.037 343 Y CB 2.214 40.788 38.460 0.190 0.000 1.245 343 Y HN 0.333 nan 8.280 nan 0.000 0.443 344 V N 4.521 124.720 119.914 0.475 0.000 2.398 344 V HA 0.503 4.621 4.120 -0.003 0.000 0.286 344 V C -0.637 175.704 176.094 0.412 0.000 1.026 344 V CA -0.840 61.687 62.300 0.379 0.000 0.868 344 V CB 1.587 33.615 31.823 0.342 0.000 0.982 344 V HN 0.510 nan 8.190 nan 0.000 0.443 345 V N 7.536 127.605 119.914 0.258 0.000 2.350 345 V HA 0.334 4.452 4.120 -0.003 0.000 0.285 345 V C -2.057 174.131 176.094 0.157 0.000 1.014 345 V CA -1.614 60.805 62.300 0.198 0.000 0.831 345 V CB 2.024 33.862 31.823 0.025 0.000 1.000 345 V HN 0.769 nan 8.190 nan 0.000 0.433 346 P HA 0.137 nan 4.420 nan 0.000 0.238 346 P C 0.397 177.923 177.300 0.376 0.000 1.714 346 P CA 0.194 63.576 63.100 0.470 0.000 0.908 346 P CB 0.096 31.999 31.700 0.338 0.000 1.893 347 A N -0.412 122.483 122.820 0.124 0.000 2.833 347 A HA 0.235 4.553 4.320 -0.003 0.000 0.293 347 A C 0.994 178.569 177.584 -0.015 0.000 1.338 347 A CA -0.440 51.626 52.037 0.048 0.000 0.959 347 A CB -1.169 17.797 19.000 -0.057 0.000 1.094 347 A HN 0.048 nan 8.150 nan 0.000 0.569 348 F N 0.714 120.593 119.950 -0.117 0.000 2.271 348 F HA -0.168 4.357 4.527 -0.004 0.000 0.302 348 F C 2.206 177.950 175.800 -0.093 0.000 1.063 348 F CA 2.035 59.934 58.000 -0.170 0.000 1.362 348 F CB -0.443 38.410 39.000 -0.246 0.000 1.060 348 F HN 0.427 nan 8.300 nan 0.000 0.521 349 T N -2.788 111.861 114.554 0.158 0.000 3.288 349 T HA 0.606 4.954 4.350 -0.003 0.000 0.293 349 T C 0.666 175.470 174.700 0.175 0.000 1.008 349 T CA -0.029 62.136 62.100 0.108 0.000 0.929 349 T CB -0.138 68.747 68.868 0.028 0.000 1.152 349 T HN 0.515 nan 8.240 nan 0.000 0.517 350 G N 1.259 110.129 108.800 0.116 0.000 2.782 350 G HA2 -0.073 3.885 3.960 -0.003 0.000 0.228 350 G HA3 -0.073 3.885 3.960 -0.003 0.000 0.228 350 G C -0.201 174.761 174.900 0.103 0.000 1.372 350 G CA -0.310 44.844 45.100 0.091 0.000 0.862 350 G HN 0.216 nan 8.290 nan 0.000 0.547 351 L N 1.219 122.428 121.223 -0.024 0.000 2.121 351 L HA 0.607 4.945 4.340 -0.003 0.000 0.200 351 L C 2.319 178.779 176.870 -0.684 0.000 1.132 351 L CA 3.358 58.073 54.840 -0.208 0.000 0.782 351 L CB -1.528 40.462 42.059 -0.115 0.000 0.940 351 L HN 2.667 nan 8.230 nan 0.000 0.458 352 G N -1.729 106.635 108.800 -0.727 0.000 2.526 352 G HA2 0.102 4.060 3.960 -0.003 0.000 0.250 352 G HA3 0.102 4.060 3.960 -0.003 0.000 0.250 352 G C -0.347 173.478 174.900 -1.792 0.000 1.289 352 G CA -0.281 43.828 45.100 -1.652 0.000 0.947 352 G HN 0.682 nan 8.290 nan 0.000 0.517 353 A N 0.476 122.250 122.820 -1.744 0.000 2.366 353 A HA 0.729 5.047 4.320 -0.003 0.000 0.249 353 A C -0.144 177.052 177.584 -0.647 0.000 1.084 353 A CA 0.073 51.408 52.037 -1.171 0.000 0.794 353 A CB 0.308 19.129 19.000 -0.298 0.000 1.034 353 A HN 0.797 nan 8.150 nan 0.000 0.491 354 P HA -0.111 nan 4.420 nan 0.000 0.230 354 P C 0.526 177.609 177.300 -0.361 0.000 1.158 354 P CA 1.247 64.090 63.100 -0.428 0.000 0.769 354 P CB -0.124 31.353 31.700 -0.373 0.000 0.807 355 Y N -1.340 118.814 120.300 -0.245 0.000 2.092 355 Y HA -0.051 4.497 4.550 -0.003 0.000 0.282 355 Y C 0.844 176.762 175.900 0.031 0.000 1.126 355 Y CA 0.857 58.898 58.100 -0.097 0.000 1.111 355 Y CB -1.587 36.799 38.460 -0.123 0.000 0.987 355 Y HN -0.099 nan 8.280 nan 0.000 0.489 356 W N 0.693 122.086 121.300 0.156 0.000 4.926 356 W HA -0.181 4.478 4.660 -0.000 0.000 0.401 356 W C -0.747 175.846 176.519 0.123 0.000 1.555 356 W CA 0.198 57.607 57.345 0.107 0.000 0.877 356 W CB -1.604 27.929 29.460 0.122 0.000 2.743 356 W HN 0.082 nan 8.180 nan 0.000 1.328 357 D N 0.624 121.136 120.400 0.187 0.000 2.441 357 D HA 0.328 4.966 4.640 -0.003 0.000 0.231 357 D C -1.109 175.207 176.300 0.026 0.000 1.073 357 D CA -2.365 51.730 54.000 0.159 0.000 0.850 357 D CB 1.494 42.385 40.800 0.152 0.000 1.062 357 D HN -0.154 nan 8.370 nan 0.000 0.524 358 P HA 0.003 nan 4.420 nan 0.000 0.241 358 P C 0.333 177.139 177.300 -0.824 0.000 1.191 358 P CA 0.522 63.334 63.100 -0.479 0.000 0.771 358 P CB 0.067 31.398 31.700 -0.615 0.000 0.929 359 Y N -0.260 120.119 120.300 0.132 0.000 2.481 359 Y HA 0.416 4.964 4.550 -0.004 0.000 0.258 359 Y C 1.571 177.568 175.900 0.162 0.000 1.103 359 Y CA -0.757 57.431 58.100 0.148 0.000 1.287 359 Y CB -1.067 37.492 38.460 0.165 0.000 1.108 359 Y HN -0.167 nan 8.280 nan 0.000 0.529 360 A N 1.766 124.708 122.820 0.203 0.000 2.587 360 A HA 0.241 4.559 4.320 -0.003 0.000 0.233 360 A C 0.268 177.909 177.584 0.095 0.000 1.049 360 A CA 0.173 52.285 52.037 0.125 0.000 0.754 360 A CB 0.094 19.102 19.000 0.014 0.000 0.977 360 A HN 0.172 nan 8.150 nan 0.000 0.509 361 R N 0.812 121.328 120.500 0.026 0.000 2.807 361 R HA 0.559 4.897 4.340 -0.003 0.000 0.276 361 R C 0.507 176.599 176.300 -0.347 0.000 0.979 361 R CA -0.232 55.771 56.100 -0.161 0.000 0.928 361 R CB 1.362 31.523 30.300 -0.231 0.000 1.191 361 R HN 0.950 nan 8.270 nan 0.000 0.471 362 G N 0.081 108.530 108.800 -0.585 0.000 2.554 362 G HA2 0.458 4.416 3.960 -0.003 0.000 0.238 362 G HA3 0.458 4.416 3.960 -0.003 0.000 0.238 362 G C -0.772 173.766 174.900 -0.604 0.000 1.259 362 G CA 0.361 45.031 45.100 -0.717 0.000 0.843 362 G HN 0.643 nan 8.290 nan 0.000 0.582 363 A N 0.485 123.050 122.820 -0.425 0.000 2.608 363 A HA 0.681 4.999 4.320 -0.003 0.000 0.292 363 A C -0.892 176.466 177.584 -0.377 0.000 1.066 363 A CA -0.689 51.052 52.037 -0.494 0.000 0.676 363 A CB 1.053 19.627 19.000 -0.709 0.000 1.277 363 A HN 0.712 nan 8.150 nan 0.000 0.413 364 I N 0.307 120.568 120.570 -0.515 0.000 2.530 364 I HA 0.665 4.833 4.170 -0.003 0.000 0.297 364 I C -1.249 174.588 176.117 -0.467 0.000 1.011 364 I CA -0.396 60.747 61.300 -0.261 0.000 1.107 364 I CB 1.749 39.699 38.000 -0.084 0.000 1.285 364 I HN 0.573 nan 8.210 nan 0.000 0.436 365 F N 1.006 120.986 119.950 0.049 0.000 2.603 365 F HA 0.598 5.123 4.527 -0.003 0.000 0.317 365 F C 0.860 176.715 175.800 0.091 0.000 1.066 365 F CA -0.681 57.348 58.000 0.047 0.000 0.941 365 F CB 2.021 41.033 39.000 0.020 0.000 1.291 365 F HN 0.658 nan 8.300 nan 0.000 0.472 366 G N 2.037 111.007 108.800 0.284 0.000 2.272 366 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.280 366 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.280 366 G C -0.461 174.503 174.900 0.107 0.000 1.067 366 G CA -0.440 44.770 45.100 0.182 0.000 0.902 366 G HN 0.543 nan 8.290 nan 0.000 0.500 367 L N -0.022 121.246 121.223 0.075 0.000 2.426 367 L HA 0.573 4.911 4.340 -0.003 0.000 0.271 367 L C 0.833 177.722 176.870 0.031 0.000 1.169 367 L CA 0.220 55.085 54.840 0.042 0.000 0.836 367 L CB 1.188 43.260 42.059 0.021 0.000 1.112 367 L HN 0.212 nan 8.230 nan 0.000 0.465 368 T N 1.509 116.074 114.554 0.019 0.000 2.909 368 T HA 0.228 4.576 4.350 -0.003 0.000 0.299 368 T C 0.774 175.481 174.700 0.012 0.000 1.073 368 T CA -0.624 61.483 62.100 0.011 0.000 0.999 368 T CB 2.202 71.070 68.868 -0.000 0.000 1.098 368 T HN 0.600 nan 8.240 nan 0.000 0.477 369 R N 1.756 122.263 120.500 0.011 0.000 2.154 369 R HA -0.112 4.226 4.340 -0.003 0.000 0.248 369 R C 1.914 178.226 176.300 0.020 0.000 1.155 369 R CA 1.964 58.072 56.100 0.013 0.000 0.979 369 R CB -0.409 29.897 30.300 0.010 0.000 0.869 369 R HN 0.704 nan 8.270 nan 0.000 0.452 370 G N -0.482 108.329 108.800 0.019 0.000 3.088 370 G HA2 0.105 4.063 3.960 -0.003 0.000 0.212 370 G HA3 0.105 4.063 3.960 -0.003 0.000 0.212 370 G C 0.162 175.109 174.900 0.078 0.000 1.173 370 G CA -0.307 44.815 45.100 0.037 0.000 0.779 370 G HN 0.030 nan 8.290 nan 0.000 0.540 371 V N 1.641 121.596 119.914 0.068 0.000 2.686 371 V HA 0.310 4.428 4.120 -0.003 0.000 0.295 371 V C 0.222 176.456 176.094 0.232 0.000 1.055 371 V CA -0.404 62.004 62.300 0.180 0.000 1.050 371 V CB 1.109 32.975 31.823 0.071 0.000 0.984 371 V HN 0.671 nan 8.190 nan 0.000 0.482 372 N N 3.106 122.024 118.700 0.363 0.000 2.761 372 N HA 0.604 5.342 4.740 -0.003 0.000 0.283 372 N C 0.628 176.100 175.510 -0.063 0.000 1.377 372 N CA -0.197 52.875 53.050 0.035 0.000 0.791 372 N CB 1.397 39.839 38.487 -0.076 0.000 1.540 372 N HN 0.496 nan 8.380 nan 0.000 0.539 373 A N 0.147 122.898 122.820 -0.114 0.000 1.958 373 A HA -0.298 4.020 4.320 -0.003 0.000 0.221 373 A C 1.548 179.019 177.584 -0.188 0.000 1.178 373 A CA 2.075 54.021 52.037 -0.151 0.000 0.642 373 A CB -1.201 17.679 19.000 -0.200 0.000 0.816 373 A HN 0.733 nan 8.150 nan 0.000 0.453 374 N N -0.530 118.014 118.700 -0.259 0.000 2.080 374 N HA -0.111 4.627 4.740 -0.003 0.000 0.189 374 N C 1.456 176.839 175.510 -0.211 0.000 1.036 374 N CA 1.795 54.692 53.050 -0.255 0.000 0.846 374 N CB -0.860 37.453 38.487 -0.290 0.000 1.015 374 N HN 0.795 nan 8.380 nan 0.000 0.423 375 H N 0.853 119.886 119.070 -0.063 0.000 2.265 375 H HA -0.106 4.448 4.556 -0.003 0.000 0.293 375 H C 1.826 177.136 175.328 -0.029 0.000 1.089 375 H CA 1.472 57.492 56.048 -0.048 0.000 1.244 375 H CB -0.192 29.555 29.762 -0.026 0.000 1.355 375 H HN 0.076 nan 8.280 nan 0.000 0.485 376 I N 0.913 121.536 120.570 0.088 0.000 2.113 376 I HA -0.306 3.862 4.170 -0.003 0.000 0.242 376 I C 2.463 178.613 176.117 0.055 0.000 1.057 376 I CA 1.574 62.917 61.300 0.073 0.000 1.314 376 I CB -1.226 36.801 38.000 0.046 0.000 1.022 376 I HN 0.348 nan 8.210 nan 0.000 0.408 377 I N 0.121 120.684 120.570 -0.011 0.000 2.099 377 I HA -0.345 3.823 4.170 -0.003 0.000 0.239 377 I C 2.825 178.943 176.117 0.002 0.000 1.066 377 I CA 1.640 62.934 61.300 -0.011 0.000 1.324 377 I CB -0.668 37.300 38.000 -0.053 0.000 1.037 377 I HN 0.244 nan 8.210 nan 0.000 0.401 378 R N 1.397 121.866 120.500 -0.052 0.000 2.136 378 R HA -0.268 4.070 4.340 -0.003 0.000 0.242 378 R C 2.423 178.717 176.300 -0.009 0.000 1.131 378 R CA 2.334 58.377 56.100 -0.094 0.000 0.937 378 R CB -0.473 29.738 30.300 -0.149 0.000 0.863 378 R HN 0.396 nan 8.270 nan 0.000 0.435 379 A N -0.063 122.778 122.820 0.035 0.000 1.927 379 A HA -0.226 4.092 4.320 -0.003 0.000 0.220 379 A C 2.250 179.927 177.584 0.156 0.000 1.185 379 A CA 2.368 54.459 52.037 0.091 0.000 0.639 379 A CB -1.193 17.883 19.000 0.126 0.000 0.820 379 A HN 0.595 nan 8.150 nan 0.000 0.451 380 T N 0.727 115.376 114.554 0.158 0.000 2.684 380 T HA -0.161 4.187 4.350 -0.003 0.000 0.267 380 T C 1.811 176.605 174.700 0.156 0.000 1.036 380 T CA 1.677 63.894 62.100 0.196 0.000 1.148 380 T CB -0.521 68.466 68.868 0.198 0.000 0.863 380 T HN 0.442 nan 8.240 nan 0.000 0.436 381 L N 0.738 122.026 121.223 0.109 0.000 2.017 381 L HA -0.105 4.233 4.340 -0.003 0.000 0.208 381 L C 2.768 179.661 176.870 0.039 0.000 1.073 381 L CA 1.516 56.414 54.840 0.097 0.000 0.745 381 L CB -0.818 41.335 42.059 0.157 0.000 0.894 381 L HN 0.290 nan 8.230 nan 0.000 0.432 382 E N 0.613 120.785 120.200 -0.048 0.000 2.086 382 E HA -0.283 4.065 4.350 -0.003 0.000 0.200 382 E C 2.347 178.929 176.600 -0.031 0.000 1.012 382 E CA 1.966 58.255 56.400 -0.186 0.000 0.812 382 E CB -0.219 29.325 29.700 -0.261 0.000 0.743 382 E HN 0.631 nan 8.360 nan 0.000 0.453 383 S N 1.197 117.011 115.700 0.190 0.000 2.374 383 S HA -0.215 4.253 4.470 -0.003 0.000 0.227 383 S C 2.073 176.680 174.600 0.012 0.000 1.037 383 S CA 1.236 59.581 58.200 0.241 0.000 1.024 383 S CB -0.726 62.752 63.200 0.464 0.000 0.861 383 S HN 0.236 nan 8.310 nan 0.000 0.456 384 I N 2.276 122.883 120.570 0.060 0.000 2.315 384 I HA -0.226 3.942 4.170 -0.003 0.000 0.251 384 I C 2.984 179.092 176.117 -0.015 0.000 1.125 384 I CA 1.239 62.572 61.300 0.054 0.000 1.392 384 I CB -0.638 37.431 38.000 0.116 0.000 1.065 384 I HN 0.492 nan 8.210 nan 0.000 0.424 385 A N 0.086 122.841 122.820 -0.108 0.000 1.872 385 A HA -0.179 4.139 4.320 -0.003 0.000 0.214 385 A C 2.097 179.449 177.584 -0.387 0.000 1.187 385 A CA 1.087 52.995 52.037 -0.216 0.000 0.614 385 A CB -0.891 17.970 19.000 -0.231 0.000 0.826 385 A HN 0.305 nan 8.150 nan 0.000 0.442 386 Y N 0.196 120.244 120.300 -0.420 0.000 2.069 386 Y HA -0.327 4.221 4.550 -0.003 0.000 0.278 386 Y C 2.721 178.321 175.900 -0.500 0.000 1.175 386 Y CA 1.880 59.489 58.100 -0.819 0.000 1.134 386 Y CB -1.055 36.024 38.460 -2.300 0.000 0.965 386 Y HN 0.415 nan 8.280 nan 0.000 0.498 387 Q N -0.646 119.005 119.800 -0.248 0.000 2.029 387 Q HA -0.242 4.096 4.340 -0.003 0.000 0.209 387 Q C 2.288 178.281 176.000 -0.012 0.000 0.999 387 Q CA 2.909 58.737 55.803 0.043 0.000 0.857 387 Q CB -0.483 28.288 28.738 0.055 0.000 0.926 387 Q HN 0.434 nan 8.270 nan 0.000 0.415 388 T N -0.047 114.449 114.554 -0.097 0.000 2.737 388 T HA -0.238 4.110 4.350 -0.003 0.000 0.269 388 T C 1.636 176.270 174.700 -0.109 0.000 1.040 388 T CA 1.733 63.760 62.100 -0.122 0.000 1.142 388 T CB -0.242 68.552 68.868 -0.124 0.000 0.861 388 T HN 0.313 nan 8.240 nan 0.000 0.456 389 R N 1.005 121.416 120.500 -0.149 0.000 2.093 389 R HA -0.060 4.278 4.340 -0.003 0.000 0.224 389 R C 1.914 178.194 176.300 -0.033 0.000 1.101 389 R CA 1.459 57.451 56.100 -0.180 0.000 0.979 389 R CB -0.399 29.647 30.300 -0.424 0.000 0.877 389 R HN 0.152 nan 8.270 nan 0.000 0.441 390 D N 0.303 120.781 120.400 0.130 0.000 2.204 390 D HA -0.244 4.394 4.640 -0.003 0.000 0.189 390 D C 1.835 178.186 176.300 0.084 0.000 1.006 390 D CA 2.119 56.282 54.000 0.271 0.000 0.855 390 D CB -0.457 40.536 40.800 0.322 0.000 0.946 390 D HN 0.247 nan 8.370 nan 0.000 0.448 391 V N 0.616 120.540 119.914 0.016 0.000 2.407 391 V HA -0.116 4.002 4.120 -0.003 0.000 0.245 391 V C 2.491 178.580 176.094 -0.009 0.000 1.041 391 V CA 1.446 63.735 62.300 -0.018 0.000 1.040 391 V CB -0.509 31.289 31.823 -0.041 0.000 0.671 391 V HN 0.248 nan 8.190 nan 0.000 0.455 392 L N 0.901 122.108 121.223 -0.028 0.000 2.034 392 L HA -0.264 4.074 4.340 -0.003 0.000 0.217 392 L C 2.725 179.589 176.870 -0.010 0.000 1.077 392 L CA 2.863 57.684 54.840 -0.032 0.000 0.769 392 L CB -0.754 41.269 42.059 -0.060 0.000 0.890 392 L HN 0.493 nan 8.230 nan 0.000 0.435 393 E N 0.272 120.477 120.200 0.008 0.000 2.038 393 E HA -0.294 4.054 4.350 -0.003 0.000 0.195 393 E C 2.225 178.843 176.600 0.029 0.000 1.000 393 E CA 1.447 57.865 56.400 0.031 0.000 0.803 393 E CB -0.581 29.168 29.700 0.081 0.000 0.750 393 E HN 0.741 nan 8.360 nan 0.000 0.448 394 A N 1.443 124.280 122.820 0.028 0.000 1.908 394 A HA -0.240 4.078 4.320 -0.003 0.000 0.218 394 A C 2.268 179.867 177.584 0.025 0.000 1.181 394 A CA 2.036 54.088 52.037 0.026 0.000 0.627 394 A CB -0.594 18.421 19.000 0.025 0.000 0.818 394 A HN 0.199 nan 8.150 nan 0.000 0.445 395 M N -0.209 119.403 119.600 0.020 0.000 2.115 395 M HA -0.282 4.196 4.480 -0.003 0.000 0.258 395 M C 2.395 178.701 176.300 0.009 0.000 1.071 395 M CA 2.323 57.633 55.300 0.017 0.000 1.100 395 M CB -0.488 32.118 32.600 0.010 0.000 1.292 395 M HN 0.553 nan 8.290 nan 0.000 0.415 396 Q N -0.194 119.608 119.800 0.003 0.000 2.029 396 Q HA -0.281 4.057 4.340 -0.003 0.000 0.209 396 Q C 2.159 178.163 176.000 0.006 0.000 0.999 396 Q CA 1.980 57.782 55.803 -0.001 0.000 0.857 396 Q CB -1.020 27.717 28.738 -0.002 0.000 0.926 396 Q HN 0.710 nan 8.270 nan 0.000 0.415 397 A N 2.192 125.021 122.820 0.015 0.000 1.870 397 A HA -0.333 3.985 4.320 -0.003 0.000 0.219 397 A C 1.826 179.419 177.584 0.014 0.000 1.286 397 A CA 2.362 54.410 52.037 0.018 0.000 0.682 397 A CB -1.048 17.967 19.000 0.025 0.000 0.844 397 A HN 0.375 nan 8.150 nan 0.000 0.460 398 D N -0.695 119.715 120.400 0.017 0.000 2.106 398 D HA -0.159 4.479 4.640 -0.003 0.000 0.194 398 D C 2.489 178.794 176.300 0.007 0.000 0.988 398 D CA 2.370 56.378 54.000 0.013 0.000 0.845 398 D CB -0.860 39.952 40.800 0.020 0.000 0.990 398 D HN 0.556 nan 8.370 nan 0.000 0.448 399 S N 0.092 115.796 115.700 0.007 0.000 2.413 399 S HA -0.177 4.291 4.470 -0.003 0.000 0.237 399 S C 1.752 176.350 174.600 -0.003 0.000 1.044 399 S CA 2.234 60.435 58.200 0.002 0.000 1.024 399 S CB -0.785 62.415 63.200 -0.001 0.000 0.829 399 S HN 0.563 nan 8.310 nan 0.000 0.475 400 G N 0.592 109.392 108.800 -0.001 0.000 2.249 400 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.273 400 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.273 400 G C -0.062 174.832 174.900 -0.011 0.000 1.036 400 G CA 0.700 45.799 45.100 -0.002 0.000 0.824 400 G HN 0.715 nan 8.290 nan 0.000 0.504 401 I N -1.423 119.134 120.570 -0.021 0.000 2.934 401 I HA 0.554 4.722 4.170 -0.003 0.000 0.306 401 I C 0.262 176.339 176.117 -0.067 0.000 1.110 401 I CA -1.173 60.100 61.300 -0.045 0.000 1.019 401 I CB 2.003 39.974 38.000 -0.048 0.000 1.227 401 I HN -0.122 nan 8.210 nan 0.000 0.434 402 R N 3.515 123.937 120.500 -0.129 0.000 2.272 402 R HA 0.433 4.771 4.340 -0.003 0.000 0.323 402 R C -1.398 174.687 176.300 -0.358 0.000 1.002 402 R CA -1.082 54.905 56.100 -0.188 0.000 0.900 402 R CB 1.126 31.334 30.300 -0.153 0.000 1.151 402 R HN 0.340 nan 8.270 nan 0.000 0.507 403 L N 3.187 124.294 121.223 -0.192 0.000 2.418 403 L HA 0.077 4.415 4.340 -0.003 0.000 0.274 403 L C 1.359 178.154 176.870 -0.125 0.000 1.135 403 L CA 0.734 55.472 54.840 -0.169 0.000 0.870 403 L CB 0.365 42.383 42.059 -0.067 0.000 1.154 403 L HN 0.582 nan 8.230 nan 0.000 0.462 404 H N 1.859 120.929 119.070 -0.001 0.000 2.562 404 H HA 0.482 5.036 4.556 -0.003 0.000 0.267 404 H C 0.221 175.548 175.328 -0.002 0.000 0.959 404 H CA 0.248 56.294 56.048 -0.003 0.000 1.204 404 H CB 0.673 30.435 29.762 -0.001 0.000 1.430 404 H HN 0.659 nan 8.280 nan 0.000 0.545 405 A N 1.083 123.962 122.820 0.098 0.000 2.488 405 A HA 0.479 4.797 4.320 -0.003 0.000 0.298 405 A C -1.603 176.003 177.584 0.035 0.000 1.044 405 A CA -0.595 51.481 52.037 0.064 0.000 0.693 405 A CB 1.421 20.460 19.000 0.065 0.000 1.272 405 A HN 0.182 nan 8.150 nan 0.000 0.402 406 L N 2.105 123.350 121.223 0.036 0.000 2.322 406 L HA 0.692 5.030 4.340 -0.003 0.000 0.281 406 L C 0.052 176.953 176.870 0.051 0.000 1.014 406 L CA -0.755 54.105 54.840 0.032 0.000 0.815 406 L CB 1.480 43.552 42.059 0.022 0.000 1.247 406 L HN 0.921 nan 8.230 nan 0.000 0.421 407 R N 4.970 125.500 120.500 0.049 0.000 2.215 407 R HA 0.496 4.834 4.340 -0.003 0.000 0.337 407 R C -0.724 175.626 176.300 0.083 0.000 1.010 407 R CA -0.522 55.614 56.100 0.060 0.000 0.871 407 R CB 1.096 31.421 30.300 0.042 0.000 1.134 407 R HN 0.528 nan 8.270 nan 0.000 0.477 408 V N 1.101 121.084 119.914 0.115 0.000 3.463 408 V HA 0.772 4.890 4.120 -0.003 0.000 0.302 408 V C -0.585 175.599 176.094 0.151 0.000 1.097 408 V CA 0.180 62.593 62.300 0.188 0.000 1.003 408 V CB 1.537 33.532 31.823 0.287 0.000 1.229 408 V HN 1.073 nan 8.190 nan 0.000 0.444 409 D N -2.309 118.220 120.400 0.216 0.000 2.997 409 D HA 0.581 5.219 4.640 -0.003 0.000 0.276 409 D C -0.445 175.988 176.300 0.222 0.000 1.141 409 D CA 0.200 54.293 54.000 0.155 0.000 0.727 409 D CB 0.511 41.369 40.800 0.096 0.000 1.306 409 D HN 2.193 nan 8.370 nan 0.000 0.439 410 G N -1.481 107.409 108.800 0.150 0.000 2.459 410 G HA2 0.458 4.416 3.960 -0.003 0.000 0.685 410 G HA3 0.458 4.416 3.960 -0.003 0.000 0.685 410 G C 0.763 175.731 174.900 0.113 0.000 1.303 410 G CA 0.065 45.262 45.100 0.162 0.000 0.907 410 G HN 1.393 nan 8.290 nan 0.000 0.632 411 G N 0.344 109.208 108.800 0.107 0.000 2.586 411 G HA2 0.149 4.107 3.960 -0.003 0.000 0.218 411 G HA3 0.149 4.107 3.960 -0.003 0.000 0.218 411 G C 2.247 177.181 174.900 0.057 0.000 1.216 411 G CA 3.203 48.351 45.100 0.080 0.000 0.786 411 G HN 2.173 nan 8.290 nan 0.000 0.583 412 A N 0.318 123.170 122.820 0.055 0.000 2.139 412 A HA 0.022 4.340 4.320 -0.003 0.000 0.221 412 A C 2.626 180.140 177.584 -0.117 0.000 1.159 412 A CA 2.326 54.353 52.037 -0.015 0.000 0.662 412 A CB -0.754 18.227 19.000 -0.032 0.000 0.796 412 A HN 1.151 nan 8.150 nan 0.000 0.463 413 V N -2.725 117.114 119.914 -0.126 0.000 3.026 413 V HA -0.067 4.051 4.120 -0.003 0.000 0.265 413 V C 2.242 178.289 176.094 -0.077 0.000 1.121 413 V CA 1.753 63.938 62.300 -0.192 0.000 1.142 413 V CB -1.406 30.351 31.823 -0.109 0.000 0.730 413 V HN 0.533 nan 8.190 nan 0.000 0.503 414 A N 1.013 123.830 122.820 -0.005 0.000 1.940 414 A HA -0.201 4.117 4.320 -0.003 0.000 0.219 414 A C 1.577 179.202 177.584 0.068 0.000 1.176 414 A CA 1.516 53.588 52.037 0.058 0.000 0.631 414 A CB -1.075 17.977 19.000 0.086 0.000 0.814 414 A HN 0.753 nan 8.150 nan 0.000 0.446 415 N N 0.711 119.422 118.700 0.019 0.000 2.416 415 N HA -0.006 4.732 4.740 -0.003 0.000 0.271 415 N C 0.757 176.252 175.510 -0.025 0.000 1.245 415 N CA -0.116 52.944 53.050 0.017 0.000 0.940 415 N CB 0.215 38.705 38.487 0.005 0.000 1.175 415 N HN 0.349 nan 8.380 nan 0.000 0.483 416 N N 3.005 121.746 118.700 0.069 0.000 2.106 416 N HA -0.187 4.551 4.740 -0.003 0.000 0.188 416 N C 1.369 176.907 175.510 0.046 0.000 1.029 416 N CA 0.889 54.007 53.050 0.113 0.000 0.848 416 N CB -0.376 38.252 38.487 0.236 0.000 1.007 416 N HN 0.577 nan 8.380 nan 0.000 0.423 417 F N 2.711 122.646 119.950 -0.024 0.000 2.045 417 F HA -0.252 4.273 4.527 -0.003 0.000 0.297 417 F C 2.300 178.062 175.800 -0.063 0.000 1.114 417 F CA 1.343 59.322 58.000 -0.035 0.000 1.207 417 F CB -0.807 38.153 39.000 -0.067 0.000 0.964 417 F HN -0.022 nan 8.300 nan 0.000 0.486 418 L N -0.131 120.941 121.223 -0.251 0.000 1.941 418 L HA -0.361 3.977 4.340 -0.003 0.000 0.224 418 L C 2.646 179.223 176.870 -0.488 0.000 1.081 418 L CA 2.340 56.955 54.840 -0.375 0.000 0.784 418 L CB -0.597 41.344 42.059 -0.196 0.000 0.894 418 L HN 0.281 nan 8.230 nan 0.000 0.436 419 M N -0.888 118.363 119.600 -0.582 0.000 2.103 419 M HA -0.322 4.156 4.480 -0.003 0.000 0.255 419 M C 2.140 177.903 176.300 -0.895 0.000 1.074 419 M CA 2.080 56.820 55.300 -0.934 0.000 1.090 419 M CB -1.540 30.102 32.600 -1.597 0.000 1.325 419 M HN 0.395 nan 8.290 nan 0.000 0.403 420 Q N 0.374 119.765 119.800 -0.682 0.000 1.993 420 Q HA -0.173 4.165 4.340 -0.003 0.000 0.202 420 Q C 1.957 177.795 176.000 -0.270 0.000 0.984 420 Q CA 1.879 57.525 55.803 -0.261 0.000 0.837 420 Q CB -0.834 27.921 28.738 0.027 0.000 0.902 420 Q HN 0.395 nan 8.270 nan 0.000 0.423 421 F N 1.122 120.728 119.950 -0.573 0.000 2.085 421 F HA -0.341 4.184 4.527 -0.003 0.000 0.299 421 F C 2.324 177.873 175.800 -0.418 0.000 1.096 421 F CA 2.456 60.114 58.000 -0.569 0.000 1.227 421 F CB -0.776 37.688 39.000 -0.894 0.000 0.983 421 F HN 0.329 nan 8.300 nan 0.000 0.482 422 Q N 0.364 119.926 119.800 -0.397 0.000 2.077 422 Q HA -0.236 4.102 4.340 -0.003 0.000 0.206 422 Q C 2.518 178.296 176.000 -0.370 0.000 0.989 422 Q CA 2.755 58.326 55.803 -0.387 0.000 0.853 422 Q CB -0.760 27.808 28.738 -0.283 0.000 0.907 422 Q HN 0.504 nan 8.270 nan 0.000 0.418 423 S N -0.443 115.077 115.700 -0.301 0.000 2.356 423 S HA -0.181 4.287 4.470 -0.003 0.000 0.223 423 S C 1.584 176.053 174.600 -0.218 0.000 1.032 423 S CA 1.420 59.506 58.200 -0.189 0.000 1.005 423 S CB -0.600 62.563 63.200 -0.062 0.000 0.867 423 S HN 0.485 nan 8.310 nan 0.000 0.449 424 D N 0.954 121.190 120.400 -0.273 0.000 2.133 424 D HA -0.078 4.560 4.640 -0.003 0.000 0.195 424 D C 1.786 177.877 176.300 -0.347 0.000 0.997 424 D CA 1.220 55.059 54.000 -0.269 0.000 0.840 424 D CB -0.363 40.281 40.800 -0.260 0.000 0.947 424 D HN 0.478 nan 8.370 nan 0.000 0.452 425 I N 0.122 120.355 120.570 -0.562 0.000 3.059 425 I HA -0.143 4.025 4.170 -0.003 0.000 0.270 425 I C 1.728 177.616 176.117 -0.382 0.000 1.238 425 I CA 0.426 61.399 61.300 -0.545 0.000 1.478 425 I CB 0.291 37.778 38.000 -0.854 0.000 1.097 425 I HN -0.086 nan 8.210 nan 0.000 0.455 426 L N 0.441 121.472 121.223 -0.321 0.000 2.307 426 L HA 0.325 4.663 4.340 -0.003 0.000 0.211 426 L C 1.777 178.555 176.870 -0.153 0.000 1.099 426 L CA 1.280 55.980 54.840 -0.232 0.000 0.816 426 L CB -1.474 40.473 42.059 -0.186 0.000 0.952 426 L HN 0.389 nan 8.230 nan 0.000 0.455 427 G N 0.216 108.932 108.800 -0.140 0.000 2.198 427 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.260 427 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.260 427 G C 0.434 175.306 174.900 -0.046 0.000 1.025 427 G CA 0.718 45.769 45.100 -0.082 0.000 0.769 427 G HN 0.374 nan 8.290 nan 0.000 0.507 428 T N -0.649 113.875 114.554 -0.051 0.000 2.903 428 T HA 0.598 4.946 4.350 -0.003 0.000 0.299 428 T C 0.275 174.974 174.700 -0.002 0.000 1.093 428 T CA -0.449 61.645 62.100 -0.010 0.000 1.002 428 T CB 1.534 70.403 68.868 0.000 0.000 1.127 428 T HN 0.661 nan 8.240 nan 0.000 0.488 429 R N 1.915 122.433 120.500 0.030 0.000 2.441 429 R HA 0.606 4.944 4.340 -0.003 0.000 0.284 429 R C -1.305 175.032 176.300 0.060 0.000 1.070 429 R CA -0.271 55.858 56.100 0.049 0.000 1.047 429 R CB 0.405 30.734 30.300 0.049 0.000 1.016 429 R HN 0.343 nan 8.270 nan 0.000 0.477 430 V N 3.309 123.284 119.914 0.102 0.000 2.513 430 V HA 0.304 4.422 4.120 -0.003 0.000 0.299 430 V C -0.637 175.569 176.094 0.187 0.000 1.035 430 V CA -0.741 61.628 62.300 0.115 0.000 0.889 430 V CB 1.806 33.659 31.823 0.051 0.000 0.988 430 V HN 0.869 nan 8.190 nan 0.000 0.440 431 E N 3.528 123.809 120.200 0.136 0.000 2.220 431 E HA 0.478 4.826 4.350 -0.003 0.000 0.256 431 E C -0.709 175.964 176.600 0.122 0.000 0.881 431 E CA -0.632 55.843 56.400 0.126 0.000 0.766 431 E CB 2.245 31.989 29.700 0.073 0.000 1.187 431 E HN 0.488 nan 8.360 nan 0.000 0.419 432 R N 4.124 124.718 120.500 0.156 0.000 2.229 432 R HA 0.299 4.637 4.340 -0.003 0.000 0.328 432 R C -2.345 174.004 176.300 0.081 0.000 1.009 432 R CA -2.154 54.025 56.100 0.131 0.000 0.864 432 R CB 0.660 31.088 30.300 0.213 0.000 1.085 432 R HN 0.270 nan 8.270 nan 0.000 0.453 433 P HA -0.014 nan 4.420 nan 0.000 0.269 433 P C -0.245 177.078 177.300 0.038 0.000 1.215 433 P CA 0.067 63.193 63.100 0.042 0.000 0.780 433 P CB 0.881 32.602 31.700 0.036 0.000 0.898 434 E N 0.961 121.177 120.200 0.027 0.000 2.072 434 E HA -0.069 4.279 4.350 -0.003 0.000 0.191 434 E C 0.771 177.387 176.600 0.027 0.000 0.985 434 E CA 0.784 57.199 56.400 0.024 0.000 0.801 434 E CB -0.170 29.541 29.700 0.018 0.000 0.750 434 E HN 0.195 nan 8.360 nan 0.000 0.452 435 V N -0.165 119.765 119.914 0.027 0.000 3.170 435 V HA 0.200 4.318 4.120 -0.003 0.000 0.309 435 V C 0.695 176.805 176.094 0.028 0.000 1.071 435 V CA -0.319 61.997 62.300 0.027 0.000 1.063 435 V CB 1.509 33.348 31.823 0.028 0.000 1.123 435 V HN 0.165 nan 8.190 nan 0.000 0.464 436 R N 0.942 121.457 120.500 0.026 0.000 2.513 436 R HA 0.251 4.589 4.340 -0.003 0.000 0.245 436 R C 0.074 176.389 176.300 0.025 0.000 0.908 436 R CA 0.065 56.183 56.100 0.029 0.000 1.023 436 R CB 0.263 30.582 30.300 0.032 0.000 1.338 436 R HN 0.650 nan 8.270 nan 0.000 0.575 437 E N 1.685 121.895 120.200 0.016 0.000 2.280 437 E HA 0.071 4.419 4.350 -0.003 0.000 0.279 437 E C 1.297 177.887 176.600 -0.016 0.000 1.325 437 E CA -0.104 56.300 56.400 0.008 0.000 1.486 437 E CB 0.427 30.132 29.700 0.008 0.000 1.466 437 E HN -0.077 nan 8.360 nan 0.000 0.473 438 V N -1.068 118.836 119.914 -0.017 0.000 2.453 438 V HA -0.311 3.807 4.120 -0.003 0.000 0.252 438 V C 2.035 178.081 176.094 -0.080 0.000 1.068 438 V CA 2.007 64.274 62.300 -0.055 0.000 1.070 438 V CB -0.955 30.851 31.823 -0.029 0.000 0.664 438 V HN 0.411 nan 8.190 nan 0.000 0.461 439 T N 0.602 115.132 114.554 -0.039 0.000 2.569 439 T HA -0.173 4.175 4.350 -0.003 0.000 0.263 439 T C 2.177 176.841 174.700 -0.060 0.000 1.074 439 T CA 2.424 64.499 62.100 -0.041 0.000 1.176 439 T CB -0.642 68.216 68.868 -0.016 0.000 0.863 439 T HN 0.681 nan 8.240 nan 0.000 0.410 440 A N 1.218 124.016 122.820 -0.038 0.000 1.881 440 A HA -0.182 4.136 4.320 -0.003 0.000 0.219 440 A C 2.245 179.787 177.584 -0.071 0.000 1.215 440 A CA 2.164 54.183 52.037 -0.031 0.000 0.648 440 A CB -1.343 17.653 19.000 -0.006 0.000 0.832 440 A HN 0.531 nan 8.150 nan 0.000 0.455 441 L N -1.199 119.959 121.223 -0.108 0.000 2.054 441 L HA -0.370 3.968 4.340 -0.003 0.000 0.240 441 L C 2.796 179.339 176.870 -0.544 0.000 1.107 441 L CA 2.067 56.757 54.840 -0.251 0.000 0.833 441 L CB -1.105 40.772 42.059 -0.303 0.000 0.929 441 L HN 0.556 nan 8.230 nan 0.000 0.447 442 G N -1.544 106.955 108.800 -0.502 0.000 2.574 442 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.220 442 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.220 442 G C 1.556 176.425 174.900 -0.051 0.000 1.173 442 G CA 1.253 46.169 45.100 -0.307 0.000 0.772 442 G HN 0.632 nan 8.290 nan 0.000 0.585 443 A N 0.689 123.478 122.820 -0.052 0.000 1.969 443 A HA 0.393 4.711 4.320 -0.003 0.000 0.218 443 A C 2.770 180.391 177.584 0.061 0.000 1.169 443 A CA 2.064 54.104 52.037 0.004 0.000 0.635 443 A CB -0.563 18.433 19.000 -0.008 0.000 0.810 443 A HN 0.842 nan 8.150 nan 0.000 0.445 444 A N -0.692 122.162 122.820 0.057 0.000 1.897 444 A HA 0.093 4.412 4.320 -0.003 0.000 0.215 444 A C 1.978 179.743 177.584 0.302 0.000 1.181 444 A CA 1.235 53.362 52.037 0.151 0.000 0.620 444 A CB -0.693 18.397 19.000 0.150 0.000 0.821 444 A HN 0.486 nan 8.150 nan 0.000 0.443 445 Y N -0.795 119.537 120.300 0.053 0.000 2.108 445 Y HA -0.176 4.372 4.550 -0.003 0.000 0.232 445 Y C 2.160 178.192 175.900 0.219 0.000 1.037 445 Y CA 0.421 58.545 58.100 0.040 0.000 1.027 445 Y CB -1.790 36.647 38.460 -0.038 0.000 0.969 445 Y HN 0.175 nan 8.280 nan 0.000 0.498 446 L N -0.248 121.278 121.223 0.506 0.000 2.411 446 L HA -0.433 3.905 4.340 -0.003 0.000 0.234 446 L C 2.355 179.327 176.870 0.169 0.000 1.140 446 L CA 2.714 57.683 54.840 0.216 0.000 0.850 446 L CB -1.657 40.398 42.059 -0.007 0.000 0.970 446 L HN 0.461 nan 8.230 nan 0.000 0.441 447 A N -1.637 121.283 122.820 0.167 0.000 1.845 447 A HA -0.053 4.265 4.320 -0.003 0.000 0.215 447 A C 2.329 180.011 177.584 0.163 0.000 1.195 447 A CA 2.190 54.309 52.037 0.136 0.000 0.616 447 A CB -1.468 17.604 19.000 0.120 0.000 0.832 447 A HN 0.598 nan 8.150 nan 0.000 0.443 448 G N -0.572 108.361 108.800 0.222 0.000 2.442 448 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.219 448 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.219 448 G C 1.474 176.589 174.900 0.358 0.000 1.141 448 G CA 1.247 46.489 45.100 0.238 0.000 0.763 448 G HN 0.378 nan 8.290 nan 0.000 0.554 449 L N 1.341 122.798 121.223 0.391 0.000 2.017 449 L HA 0.071 4.409 4.340 -0.003 0.000 0.208 449 L C 3.216 180.205 176.870 0.198 0.000 1.073 449 L CA 2.053 57.090 54.840 0.328 0.000 0.745 449 L CB -0.843 41.400 42.059 0.306 0.000 0.894 449 L HN 0.262 nan 8.230 nan 0.000 0.432 450 A N -1.615 121.287 122.820 0.136 0.000 1.917 450 A HA -0.204 4.114 4.320 -0.003 0.000 0.219 450 A C 2.212 179.826 177.584 0.051 0.000 1.182 450 A CA 2.030 54.096 52.037 0.048 0.000 0.633 450 A CB -1.043 17.943 19.000 -0.023 0.000 0.819 450 A HN 0.260 nan 8.150 nan 0.000 0.448 451 V N -0.010 119.960 119.914 0.093 0.000 3.620 451 V HA 0.330 4.448 4.120 -0.003 0.000 0.286 451 V C 1.323 177.484 176.094 0.111 0.000 1.288 451 V CA 0.780 63.135 62.300 0.091 0.000 1.178 451 V CB -1.220 30.670 31.823 0.111 0.000 0.986 451 V HN 1.121 nan 8.190 nan 0.000 0.431 452 G N 0.477 109.356 108.800 0.131 0.000 2.393 452 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.299 452 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.299 452 G C 0.366 175.344 174.900 0.130 0.000 0.990 452 G CA 0.788 45.964 45.100 0.126 0.000 1.118 452 G HN 0.588 nan 8.290 nan 0.000 0.513 453 F N -0.632 119.313 119.950 -0.008 0.000 2.714 453 F HA 0.483 5.008 4.527 -0.003 0.000 0.294 453 F C 0.844 176.426 175.800 -0.362 0.000 1.120 453 F CA -0.754 57.122 58.000 -0.207 0.000 1.398 453 F CB 0.278 39.109 39.000 -0.281 0.000 1.120 453 F HN 0.305 nan 8.300 nan 0.000 0.589 454 W N 0.886 122.373 121.300 0.313 0.000 2.950 454 W HA 0.383 5.041 4.660 -0.003 0.000 0.340 454 W C -0.799 175.786 176.519 0.110 0.000 1.139 454 W CA -0.582 56.865 57.345 0.170 0.000 1.188 454 W CB 1.268 30.757 29.460 0.048 0.000 1.426 454 W HN -0.096 nan 8.180 nan 0.000 0.531 455 Q N 2.722 122.728 119.800 0.343 0.000 3.300 455 Q HA 0.375 4.713 4.340 -0.003 0.000 0.271 455 Q C -0.639 175.457 176.000 0.161 0.000 0.926 455 Q CA -0.206 55.716 55.803 0.198 0.000 0.788 455 Q CB 0.957 29.777 28.738 0.137 0.000 1.385 455 Q HN 0.517 nan 8.270 nan 0.000 0.424 456 N N 0.671 119.450 118.700 0.130 0.000 5.124 456 N HA -0.137 4.601 4.740 -0.003 0.000 0.394 456 N C -1.127 174.355 175.510 -0.045 0.000 1.916 456 N CA -0.221 52.859 53.050 0.050 0.000 2.508 456 N CB -0.347 38.166 38.487 0.045 0.000 0.527 456 N HN 0.341 nan 8.380 nan 0.000 0.550 457 L N 1.499 122.663 121.223 -0.098 0.000 2.408 457 L HA 0.170 4.508 4.340 -0.003 0.000 0.215 457 L C 1.370 178.106 176.870 -0.223 0.000 1.081 457 L CA 1.232 55.931 54.840 -0.236 0.000 0.840 457 L CB -0.825 41.123 42.059 -0.185 0.000 1.002 457 L HN 0.547 nan 8.230 nan 0.000 0.468 458 D N 0.790 121.122 120.400 -0.113 0.000 2.400 458 D HA -0.138 4.500 4.640 -0.003 0.000 0.242 458 D C 0.861 177.112 176.300 -0.081 0.000 1.077 458 D CA 0.453 54.403 54.000 -0.084 0.000 0.943 458 D CB 0.233 41.012 40.800 -0.035 0.000 0.882 458 D HN 0.573 nan 8.370 nan 0.000 0.529 459 E N -0.243 119.880 120.200 -0.128 0.000 2.498 459 E HA 0.104 4.452 4.350 -0.003 0.000 0.203 459 E C 0.605 177.079 176.600 -0.210 0.000 1.013 459 E CA 0.094 56.446 56.400 -0.079 0.000 0.927 459 E CB 0.413 30.166 29.700 0.088 0.000 1.012 459 E HN 0.115 nan 8.360 nan 0.000 0.482 460 L N -0.109 120.893 121.223 -0.369 0.000 3.410 460 L HA 0.162 4.500 4.340 -0.003 0.000 0.309 460 L C 1.443 178.145 176.870 -0.279 0.000 1.254 460 L CA 0.034 54.597 54.840 -0.462 0.000 1.048 460 L CB 0.229 41.658 42.059 -1.049 0.000 1.442 460 L HN -0.059 nan 8.230 nan 0.000 0.615 461 Q N 0.564 120.250 119.800 -0.190 0.000 2.482 461 Q HA -0.056 4.282 4.340 -0.003 0.000 0.209 461 Q C 0.900 176.858 176.000 -0.069 0.000 0.961 461 Q CA 0.598 56.334 55.803 -0.113 0.000 0.945 461 Q CB 0.560 29.243 28.738 -0.091 0.000 1.012 461 Q HN 0.417 nan 8.270 nan 0.000 0.515 462 E N 0.049 120.206 120.200 -0.071 0.000 2.140 462 E HA -0.036 4.312 4.350 -0.003 0.000 0.191 462 E C 1.360 177.945 176.600 -0.024 0.000 0.973 462 E CA 0.536 56.915 56.400 -0.035 0.000 0.829 462 E CB 0.096 29.784 29.700 -0.020 0.000 0.781 462 E HN -0.049 nan 8.360 nan 0.000 0.466 463 K N 0.720 121.099 120.400 -0.035 0.000 2.574 463 K HA 0.094 4.412 4.320 -0.003 0.000 0.193 463 K C 0.269 176.871 176.600 0.003 0.000 1.035 463 K CA 0.288 56.572 56.287 -0.004 0.000 0.982 463 K CB -0.145 32.363 32.500 0.013 0.000 0.795 463 K HN 0.010 nan 8.250 nan 0.000 0.491 464 A N 1.317 124.131 122.820 -0.011 0.000 3.260 464 A HA 0.255 4.573 4.320 -0.003 0.000 0.268 464 A C -0.056 177.526 177.584 -0.003 0.000 1.491 464 A CA -0.509 51.524 52.037 -0.007 0.000 1.181 464 A CB -0.267 18.722 19.000 -0.019 0.000 1.137 464 A HN -0.077 nan 8.150 nan 0.000 0.642 465 V N 0.954 120.870 119.914 0.003 0.000 2.498 465 V HA 0.230 4.348 4.120 -0.003 0.000 0.279 465 V C 0.302 176.402 176.094 0.010 0.000 1.048 465 V CA -0.750 61.553 62.300 0.005 0.000 0.967 465 V CB 0.881 32.708 31.823 0.007 0.000 0.988 465 V HN 0.435 nan 8.190 nan 0.000 0.473 466 I N 4.144 124.719 120.570 0.009 0.000 2.337 466 I HA 0.148 4.316 4.170 -0.003 0.000 0.291 466 I C 1.449 177.572 176.117 0.009 0.000 1.046 466 I CA 0.228 61.537 61.300 0.014 0.000 1.324 466 I CB 0.863 38.872 38.000 0.014 0.000 1.409 466 I HN 0.944 nan 8.210 nan 0.000 0.494 467 E N 6.781 126.992 120.200 0.018 0.000 2.076 467 E HA -0.067 4.281 4.350 -0.003 0.000 0.190 467 E C 0.235 176.824 176.600 -0.018 0.000 0.979 467 E CA 0.738 57.143 56.400 0.007 0.000 0.807 467 E CB 0.583 30.295 29.700 0.021 0.000 0.761 467 E HN 0.329 nan 8.360 nan 0.000 0.454 468 R N 0.908 121.406 120.500 -0.004 0.000 2.574 468 R HA 0.260 4.598 4.340 -0.003 0.000 0.288 468 R C -1.488 174.758 176.300 -0.091 0.000 1.004 468 R CA -0.520 55.519 56.100 -0.102 0.000 0.895 468 R CB 1.771 31.972 30.300 -0.165 0.000 1.191 468 R HN 0.217 nan 8.270 nan 0.000 0.444 469 E N 3.661 123.748 120.200 -0.189 0.000 2.158 469 E HA 0.364 4.712 4.350 -0.003 0.000 0.271 469 E C -1.212 175.276 176.600 -0.186 0.000 0.911 469 E CA -0.421 55.930 56.400 -0.081 0.000 0.767 469 E CB 0.763 30.440 29.700 -0.038 0.000 1.120 469 E HN 0.268 nan 8.360 nan 0.000 0.405 470 F N 3.451 123.384 119.950 -0.028 0.000 2.385 470 F HA 0.446 4.971 4.527 -0.003 0.000 0.360 470 F C 0.478 176.253 175.800 -0.042 0.000 1.122 470 F CA -0.715 57.261 58.000 -0.039 0.000 1.090 470 F CB 1.372 40.338 39.000 -0.057 0.000 1.150 470 F HN 0.322 nan 8.300 nan 0.000 0.472 471 R N 4.068 124.633 120.500 0.108 0.000 2.428 471 R HA 0.442 4.780 4.340 -0.003 0.000 0.294 471 R C -2.501 173.824 176.300 0.042 0.000 1.000 471 R CA -1.873 54.257 56.100 0.050 0.000 0.960 471 R CB 0.837 31.143 30.300 0.009 0.000 1.076 471 R HN 0.265 nan 8.270 nan 0.000 0.475 472 P HA 0.048 nan 4.420 nan 0.000 0.269 472 P C -0.034 177.259 177.300 -0.012 0.000 1.209 472 P CA 0.034 63.120 63.100 -0.023 0.000 0.776 472 P CB 0.796 32.470 31.700 -0.043 0.000 0.876 473 G N 1.442 110.233 108.800 -0.015 0.000 4.658 473 G HA2 0.317 4.275 3.960 -0.003 0.000 0.279 473 G HA3 0.317 4.275 3.960 -0.003 0.000 0.279 473 G C -0.540 174.363 174.900 0.004 0.000 0.997 473 G CA 0.175 45.276 45.100 0.001 0.000 0.765 473 G HN 0.281 nan 8.290 nan 0.000 0.442 474 I N 0.762 121.327 120.570 -0.008 0.000 2.474 474 I HA 0.447 4.615 4.170 -0.003 0.000 0.294 474 I C -0.105 176.017 176.117 0.009 0.000 1.005 474 I CA -2.240 59.063 61.300 0.004 0.000 1.113 474 I CB 1.973 39.967 38.000 -0.009 0.000 1.289 474 I HN 0.020 nan 8.210 nan 0.000 0.436 475 E N 2.099 122.314 120.200 0.024 0.000 2.390 475 E HA 0.129 4.477 4.350 -0.003 0.000 0.261 475 E C 1.099 177.723 176.600 0.039 0.000 1.076 475 E CA 0.295 56.712 56.400 0.027 0.000 0.905 475 E CB 0.862 30.581 29.700 0.031 0.000 0.984 475 E HN 0.663 nan 8.360 nan 0.000 0.427 476 T N 1.696 116.271 114.554 0.036 0.000 2.544 476 T HA -0.255 4.093 4.350 -0.003 0.000 0.264 476 T C 1.375 176.121 174.700 0.077 0.000 1.096 476 T CA 2.580 64.708 62.100 0.046 0.000 1.181 476 T CB -0.467 68.423 68.868 0.037 0.000 0.864 476 T HN 0.784 nan 8.240 nan 0.000 0.415 477 T N 2.153 116.756 114.554 0.082 0.000 2.364 477 T HA -0.278 4.070 4.350 -0.003 0.000 0.234 477 T C 1.632 176.434 174.700 0.169 0.000 1.421 477 T CA 1.671 63.843 62.100 0.119 0.000 1.176 477 T CB -1.022 67.901 68.868 0.092 0.000 0.859 477 T HN 0.343 nan 8.240 nan 0.000 0.407 478 E N 0.993 121.277 120.200 0.141 0.000 2.464 478 E HA -0.323 4.025 4.350 -0.003 0.000 0.250 478 E C 2.264 178.999 176.600 0.225 0.000 1.063 478 E CA 1.966 58.465 56.400 0.166 0.000 1.155 478 E CB -0.577 29.184 29.700 0.101 0.000 1.041 478 E HN 0.473 nan 8.360 nan 0.000 0.495 479 R N -0.105 120.480 120.500 0.142 0.000 2.171 479 R HA -0.179 4.159 4.340 -0.003 0.000 0.232 479 R C 2.168 178.588 176.300 0.200 0.000 1.116 479 R CA 2.055 58.228 56.100 0.121 0.000 0.901 479 R CB -0.587 29.738 30.300 0.042 0.000 0.850 479 R HN 0.369 nan 8.270 nan 0.000 0.431 480 N N -0.299 118.510 118.700 0.183 0.000 2.137 480 N HA -0.252 4.486 4.740 -0.003 0.000 0.190 480 N C 1.788 177.409 175.510 0.186 0.000 1.017 480 N CA 1.434 54.605 53.050 0.201 0.000 0.859 480 N CB -0.516 38.065 38.487 0.155 0.000 1.002 480 N HN 0.330 nan 8.380 nan 0.000 0.428 481 Y N 3.303 123.695 120.300 0.153 0.000 2.030 481 Y HA -0.289 4.259 4.550 -0.003 0.000 0.274 481 Y C 2.445 178.479 175.900 0.222 0.000 1.153 481 Y CA 1.817 60.008 58.100 0.153 0.000 1.115 481 Y CB -0.185 38.354 38.460 0.132 0.000 0.969 481 Y HN -0.048 nan 8.280 nan 0.000 0.488 482 R N -0.427 120.247 120.500 0.291 0.000 2.132 482 R HA -0.296 4.042 4.340 -0.003 0.000 0.233 482 R C 2.088 178.572 176.300 0.307 0.000 1.125 482 R CA 2.050 58.370 56.100 0.367 0.000 0.914 482 R CB -2.142 28.513 30.300 0.591 0.000 0.845 482 R HN 0.500 nan 8.270 nan 0.000 0.431 483 Y N 1.638 122.069 120.300 0.218 0.000 2.133 483 Y HA -0.342 4.206 4.550 -0.004 0.000 0.279 483 Y C 2.484 178.402 175.900 0.030 0.000 1.209 483 Y CA 1.261 59.464 58.100 0.172 0.000 1.152 483 Y CB -0.947 37.618 38.460 0.174 0.000 0.961 483 Y HN 0.274 nan 8.280 nan 0.000 0.512 484 A N -0.388 122.388 122.820 -0.073 0.000 1.841 484 A HA -0.174 4.144 4.320 -0.003 0.000 0.216 484 A C 2.700 180.032 177.584 -0.420 0.000 1.199 484 A CA 2.241 54.117 52.037 -0.269 0.000 0.621 484 A CB -1.657 17.186 19.000 -0.262 0.000 0.835 484 A HN 0.540 nan 8.150 nan 0.000 0.445 485 G N -1.327 107.187 108.800 -0.477 0.000 2.469 485 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.220 485 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.220 485 G C 1.504 175.670 174.900 -1.224 0.000 1.136 485 G CA 1.095 45.774 45.100 -0.702 0.000 0.759 485 G HN 0.753 nan 8.290 nan 0.000 0.562 486 W N 2.098 122.690 121.300 -1.179 0.000 2.363 486 W HA -0.082 4.575 4.660 -0.004 0.000 0.296 486 W C 1.952 178.026 176.519 -0.741 0.000 1.212 486 W CA 1.638 58.338 57.345 -1.075 0.000 1.260 486 W CB -0.030 28.895 29.460 -0.892 0.000 1.131 486 W HN 0.299 nan 8.180 nan 0.000 0.530 487 K N 0.436 120.358 120.400 -0.798 0.000 2.243 487 K HA -0.100 4.218 4.320 -0.003 0.000 0.201 487 K C 2.042 178.210 176.600 -0.719 0.000 1.051 487 K CA 0.687 56.494 56.287 -0.801 0.000 0.970 487 K CB -0.439 31.748 32.500 -0.522 0.000 0.755 487 K HN 0.037 nan 8.250 nan 0.000 0.465 488 K N 1.666 121.664 120.400 -0.670 0.000 2.059 488 K HA -0.218 4.100 4.320 -0.003 0.000 0.212 488 K C 2.221 178.366 176.600 -0.758 0.000 1.050 488 K CA 1.586 57.516 56.287 -0.595 0.000 0.927 488 K CB -0.207 31.976 32.500 -0.529 0.000 0.714 488 K HN 0.180 nan 8.250 nan 0.000 0.447 489 A N 0.735 122.953 122.820 -1.002 0.000 1.851 489 A HA -0.174 4.144 4.320 -0.003 0.000 0.216 489 A C 2.268 179.244 177.584 -1.013 0.000 1.195 489 A CA 2.305 53.572 52.037 -1.282 0.000 0.622 489 A CB -1.007 17.310 19.000 -1.137 0.000 0.831 489 A HN 0.205 nan 8.150 nan 0.000 0.444 490 V N 0.279 119.618 119.914 -0.958 0.000 2.282 490 V HA -0.381 3.737 4.120 -0.003 0.000 0.249 490 V C 2.274 178.049 176.094 -0.532 0.000 1.057 490 V CA 2.528 64.363 62.300 -0.774 0.000 1.032 490 V CB -1.360 29.898 31.823 -0.943 0.000 0.645 490 V HN 0.609 nan 8.190 nan 0.000 0.447 491 K N 0.553 120.661 120.400 -0.486 0.000 2.020 491 K HA -0.248 4.070 4.320 -0.003 0.000 0.212 491 K C 2.375 178.841 176.600 -0.224 0.000 1.050 491 K CA 2.107 58.210 56.287 -0.306 0.000 0.929 491 K CB -0.422 31.929 32.500 -0.248 0.000 0.714 491 K HN 0.328 nan 8.250 nan 0.000 0.443 492 R N 0.584 120.908 120.500 -0.293 0.000 2.127 492 R HA -0.105 4.233 4.340 -0.003 0.000 0.238 492 R C 2.318 178.660 176.300 0.070 0.000 1.134 492 R CA 1.442 57.472 56.100 -0.117 0.000 0.975 492 R CB -0.422 29.749 30.300 -0.215 0.000 0.865 492 R HN 0.321 nan 8.270 nan 0.000 0.447 493 A N 1.106 123.920 122.820 -0.011 0.000 1.930 493 A HA 0.030 4.348 4.320 -0.003 0.000 0.215 493 A C 0.955 178.570 177.584 0.051 0.000 1.176 493 A CA 0.475 52.549 52.037 0.063 0.000 0.632 493 A CB -0.343 18.644 19.000 -0.022 0.000 0.819 493 A HN 0.188 nan 8.150 nan 0.000 0.445 494 M N -1.612 117.964 119.600 -0.040 0.000 2.252 494 M HA 0.365 4.843 4.480 -0.003 0.000 0.329 494 M C 0.722 177.100 176.300 0.130 0.000 1.101 494 M CA 0.664 55.977 55.300 0.021 0.000 1.117 494 M CB -0.572 32.014 32.600 -0.023 0.000 1.563 494 M HN 1.014 nan 8.290 nan 0.000 0.445 495 A N 1.930 124.874 122.820 0.207 0.000 2.648 495 A HA -0.140 4.178 4.320 -0.003 0.000 0.297 495 A C 0.473 178.168 177.584 0.186 0.000 1.467 495 A CA 1.037 53.208 52.037 0.223 0.000 0.731 495 A CB -2.184 16.879 19.000 0.105 0.000 1.085 495 A HN 1.133 nan 8.150 nan 0.000 0.437 496 W N 0.267 121.635 121.300 0.113 0.000 2.644 496 W HA 0.220 4.878 4.660 -0.003 0.000 0.279 496 W C 0.633 177.197 176.519 0.074 0.000 1.164 496 W CA 1.018 58.395 57.345 0.053 0.000 1.457 496 W CB -0.050 29.417 29.460 0.012 0.000 1.087 496 W HN 0.637 nan 8.180 nan 0.000 0.573 497 E N 2.738 123.083 120.200 0.241 0.000 2.415 497 E HA -0.069 4.279 4.350 -0.003 0.000 0.263 497 E C -0.939 175.687 176.600 0.043 0.000 0.995 497 E CA 0.369 56.894 56.400 0.209 0.000 0.915 497 E CB 0.637 30.607 29.700 0.450 0.000 0.951 497 E HN -0.195 nan 8.360 nan 0.000 0.449 498 E N 2.981 123.140 120.200 -0.068 0.000 2.129 498 E HA 0.153 4.501 4.350 -0.003 0.000 0.283 498 E C -0.906 175.674 176.600 -0.034 0.000 1.080 498 E CA 0.099 56.417 56.400 -0.138 0.000 0.867 498 E CB 0.009 29.615 29.700 -0.157 0.000 1.056 498 E HN 0.570 nan 8.360 nan 0.000 0.404 499 H N 0.000 118.942 119.070 -0.214 0.000 2.539 499 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 499 H CA 0.000 55.970 56.048 -0.130 0.000 1.023 499 H CB 0.000 29.666 29.762 -0.159 0.000 1.292 499 H HN 0.000 nan 8.280 nan 0.000 0.496