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 3cqk_1_B DATA FIRST_RESID 5 DATA SEQUENCE QIPLGIYEKA LPAGECWLER LQLAKTLGFD FVEMSVDETD ERLSRLDWSR DATA SEQUENCE EQRLALVNAI VETGVRVPSM CLSAHRRFPL GSEDDAVRAQ GLEIMRKAIQ DATA SEQUENCE FAQDVGIRVI QLAGYDVYYQ EANNETRRRF RDGLKESVEM ASRAQVTLAM DATA SEQUENCE EIMDYPLMNS ISKALGYAHY LNNPWFQLYP DIGNLSAWDN DVQMELQAGI DATA SEQUENCE GHIVAVHVKD TKPGVFKNVP FGEGVVDFER CFETLKQSGY CGPYLIEMWS DATA SEQUENCE ETAEDPAAEV AKARDWVKAR MAKAGM 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.010 176.000 0.017 0.000 1.003 5 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 5 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 6 I N 2.959 123.549 120.570 0.032 0.000 2.354 6 I HA 0.351 4.522 4.170 0.002 0.000 0.286 6 I C -2.241 173.958 176.117 0.136 0.000 1.007 6 I CA -2.009 59.342 61.300 0.083 0.000 1.167 6 I CB 1.348 39.375 38.000 0.045 0.000 1.320 6 I HN 0.273 nan 8.210 nan 0.000 0.458 7 P HA 0.164 nan 4.420 nan 0.000 0.271 7 P C -0.887 176.668 177.300 0.424 0.000 1.233 7 P CA -0.295 62.985 63.100 0.300 0.000 0.764 7 P CB 0.637 32.514 31.700 0.296 0.000 0.825 8 L N 3.873 125.272 121.223 0.293 0.000 2.322 8 L HA 0.788 5.129 4.340 0.002 0.000 0.281 8 L C 0.220 177.065 176.870 -0.042 0.000 1.014 8 L CA -0.032 54.930 54.840 0.203 0.000 0.815 8 L CB 1.345 43.480 42.059 0.127 0.000 1.247 8 L HN 0.516 nan 8.230 nan 0.000 0.421 9 G N 3.972 112.477 108.800 -0.491 0.000 2.630 9 G HA2 0.656 4.617 3.960 0.002 0.000 0.296 9 G HA3 0.656 4.617 3.960 0.002 0.000 0.296 9 G C -1.868 172.572 174.900 -0.767 0.000 1.285 9 G CA -0.487 43.811 45.100 -1.336 0.000 0.958 9 G HN 0.564 nan 8.290 nan 0.000 0.479 10 I N -0.276 119.801 120.570 -0.821 0.000 2.533 10 I HA 0.478 4.650 4.170 0.002 0.000 0.290 10 I C -1.131 174.809 176.117 -0.295 0.000 1.056 10 I CA -1.258 59.581 61.300 -0.769 0.000 1.057 10 I CB 1.757 38.948 38.000 -1.348 0.000 1.240 10 I HN 0.492 nan 8.210 nan 0.000 0.423 11 Y N 5.920 126.007 120.300 -0.355 0.000 2.610 11 Y HA 0.027 4.579 4.550 0.002 0.000 0.332 11 Y C 1.648 177.418 175.900 -0.216 0.000 1.201 11 Y CA 0.836 58.783 58.100 -0.256 0.000 1.465 11 Y CB 0.649 38.868 38.460 -0.402 0.000 1.283 11 Y HN 0.828 nan 8.280 nan 0.000 0.563 12 E N 3.704 123.618 120.200 -0.478 0.000 2.086 12 E HA -0.298 4.053 4.350 0.002 0.000 0.205 12 E C 1.090 177.439 176.600 -0.418 0.000 1.027 12 E CA 2.269 58.420 56.400 -0.415 0.000 0.830 12 E CB 0.024 29.516 29.700 -0.347 0.000 0.751 12 E HN 0.753 nan 8.360 nan 0.000 0.456 13 K N -0.391 119.665 120.400 -0.573 0.000 2.555 13 K HA 0.021 4.342 4.320 0.002 0.000 0.193 13 K C 1.517 178.032 176.600 -0.141 0.000 1.032 13 K CA 0.475 56.607 56.287 -0.258 0.000 1.004 13 K CB 0.281 32.725 32.500 -0.094 0.000 0.804 13 K HN 0.152 nan 8.250 nan 0.000 0.496 14 A N 0.973 123.683 122.820 -0.183 0.000 2.208 14 A HA 0.139 4.460 4.320 0.002 0.000 0.209 14 A C 0.706 178.237 177.584 -0.089 0.000 1.161 14 A CA 0.236 52.203 52.037 -0.116 0.000 0.782 14 A CB -0.013 18.897 19.000 -0.149 0.000 0.816 14 A HN 0.115 nan 8.150 nan 0.000 0.477 15 L N -0.727 120.423 121.223 -0.122 0.000 2.341 15 L HA 0.440 4.781 4.340 0.002 0.000 0.267 15 L C -2.675 174.133 176.870 -0.103 0.000 1.009 15 L CA -2.674 52.103 54.840 -0.106 0.000 0.819 15 L CB 1.476 43.451 42.059 -0.140 0.000 1.323 15 L HN -0.176 nan 8.230 nan 0.000 0.425 16 P HA -0.045 nan 4.420 nan 0.000 0.263 16 P C -0.538 176.698 177.300 -0.107 0.000 1.168 16 P CA 0.190 63.249 63.100 -0.069 0.000 0.759 16 P CB 0.481 32.149 31.700 -0.053 0.000 0.782 17 A N 2.973 125.743 122.820 -0.083 0.000 2.327 17 A HA 0.691 5.012 4.320 0.002 0.000 0.255 17 A C 0.785 178.311 177.584 -0.097 0.000 1.099 17 A CA 0.708 52.688 52.037 -0.094 0.000 0.801 17 A CB -0.371 18.601 19.000 -0.048 0.000 1.062 17 A HN 0.788 nan 8.150 nan 0.000 0.496 18 G N -1.104 107.640 108.800 -0.093 0.000 2.343 18 G HA2 0.256 4.217 3.960 0.002 0.000 0.465 18 G HA3 0.256 4.217 3.960 0.002 0.000 0.465 18 G C -0.315 174.538 174.900 -0.079 0.000 1.282 18 G CA 0.265 45.326 45.100 -0.065 0.000 0.996 18 G HN 0.781 nan 8.290 nan 0.000 0.521 19 E N -1.144 119.053 120.200 -0.005 0.000 2.562 19 E HA 0.261 4.613 4.350 0.002 0.000 0.214 19 E C 0.789 177.457 176.600 0.112 0.000 0.979 19 E CA 0.078 56.540 56.400 0.104 0.000 1.002 19 E CB 0.364 30.191 29.700 0.212 0.000 1.048 19 E HN 0.719 nan 8.360 nan 0.000 0.488 20 C N 1.430 120.738 119.300 0.013 0.000 2.492 20 C HA 0.122 4.583 4.460 0.002 0.000 0.362 20 C C 1.105 176.099 174.990 0.007 0.000 1.207 20 C CA -0.385 58.656 59.018 0.039 0.000 1.626 20 C CB -1.572 26.175 27.740 0.012 0.000 2.239 20 C HN 0.615 nan 8.230 nan 0.000 0.547 21 W N 3.468 124.803 121.300 0.059 0.000 2.518 21 W HA 0.056 4.717 4.660 0.002 0.000 0.273 21 W C 2.000 178.555 176.519 0.060 0.000 1.247 21 W CA 0.195 57.589 57.345 0.083 0.000 1.288 21 W CB -0.172 29.369 29.460 0.135 0.000 1.107 21 W HN 0.677 nan 8.180 nan 0.000 0.586 22 L N 0.935 122.297 121.223 0.232 0.000 2.012 22 L HA -0.205 4.137 4.340 0.002 0.000 0.210 22 L C 2.268 179.193 176.870 0.092 0.000 1.073 22 L CA 2.244 57.171 54.840 0.146 0.000 0.748 22 L CB -1.166 40.952 42.059 0.097 0.000 0.891 22 L HN 0.080 nan 8.230 nan 0.000 0.431 23 E N -0.692 119.537 120.200 0.049 0.000 2.058 23 E HA -0.318 4.034 4.350 0.002 0.000 0.194 23 E C 2.423 179.020 176.600 -0.004 0.000 0.997 23 E CA 1.373 57.781 56.400 0.014 0.000 0.801 23 E CB -0.132 29.561 29.700 -0.011 0.000 0.746 23 E HN 0.459 nan 8.360 nan 0.000 0.450 24 R N 0.267 120.737 120.500 -0.050 0.000 2.073 24 R HA -0.139 4.202 4.340 0.002 0.000 0.234 24 R C 2.508 178.812 176.300 0.006 0.000 1.134 24 R CA 1.493 57.531 56.100 -0.102 0.000 0.952 24 R CB -0.275 29.824 30.300 -0.335 0.000 0.850 24 R HN 0.213 nan 8.270 nan 0.000 0.433 25 L N 0.341 121.626 121.223 0.105 0.000 2.046 25 L HA -0.197 4.144 4.340 0.002 0.000 0.208 25 L C 2.729 179.666 176.870 0.112 0.000 1.077 25 L CA 1.506 56.441 54.840 0.158 0.000 0.747 25 L CB -0.535 41.658 42.059 0.224 0.000 0.896 25 L HN 0.364 nan 8.230 nan 0.000 0.432 26 Q N -0.383 119.469 119.800 0.086 0.000 2.096 26 Q HA -0.266 4.075 4.340 0.002 0.000 0.204 26 Q C 2.247 178.282 176.000 0.058 0.000 0.982 26 Q CA 1.589 57.431 55.803 0.066 0.000 0.850 26 Q CB -0.279 28.489 28.738 0.050 0.000 0.901 26 Q HN 0.317 nan 8.270 nan 0.000 0.422 27 L N 0.663 121.913 121.223 0.045 0.000 1.989 27 L HA -0.164 4.178 4.340 0.002 0.000 0.211 27 L C 2.175 179.095 176.870 0.083 0.000 1.071 27 L CA 2.322 57.188 54.840 0.044 0.000 0.749 27 L CB -1.038 41.029 42.059 0.013 0.000 0.890 27 L HN 0.143 nan 8.230 nan 0.000 0.431 28 A N -0.810 122.069 122.820 0.100 0.000 1.940 28 A HA -0.279 4.042 4.320 0.002 0.000 0.219 28 A C 2.457 180.164 177.584 0.204 0.000 1.176 28 A CA 2.037 54.185 52.037 0.185 0.000 0.631 28 A CB -0.644 18.436 19.000 0.132 0.000 0.814 28 A HN 0.543 nan 8.150 nan 0.000 0.446 29 K N -0.460 120.019 120.400 0.131 0.000 2.002 29 K HA -0.161 4.160 4.320 0.002 0.000 0.209 29 K C 2.082 178.716 176.600 0.057 0.000 1.048 29 K CA 2.037 58.381 56.287 0.095 0.000 0.930 29 K CB -0.378 32.169 32.500 0.079 0.000 0.714 29 K HN 0.610 nan 8.250 nan 0.000 0.438 30 T N 0.310 114.894 114.554 0.051 0.000 2.881 30 T HA -0.089 4.262 4.350 0.002 0.000 0.270 30 T C 1.817 176.524 174.700 0.011 0.000 1.068 30 T CA 0.909 63.024 62.100 0.026 0.000 1.131 30 T CB -0.205 68.677 68.868 0.025 0.000 0.871 30 T HN 0.163 nan 8.240 nan 0.000 0.479 31 L N 0.662 121.910 121.223 0.041 0.000 2.552 31 L HA 0.303 4.645 4.340 0.002 0.000 0.227 31 L C 2.009 178.760 176.870 -0.198 0.000 1.146 31 L CA 0.578 55.421 54.840 0.006 0.000 0.858 31 L CB -0.518 41.653 42.059 0.188 0.000 0.969 31 L HN 0.586 nan 8.230 nan 0.000 0.451 32 G N -0.686 108.023 108.800 -0.150 0.000 2.130 32 G HA2 -0.265 3.696 3.960 0.002 0.000 0.216 32 G HA3 -0.265 3.696 3.960 0.002 0.000 0.216 32 G C -0.053 174.653 174.900 -0.323 0.000 0.999 32 G CA -0.599 44.358 45.100 -0.238 0.000 0.686 32 G HN 0.109 nan 8.290 nan 0.000 0.515 33 F N 0.961 120.897 119.950 -0.023 0.000 2.385 33 F HA 0.451 4.979 4.527 0.002 0.000 0.336 33 F C 1.315 177.113 175.800 -0.003 0.000 1.100 33 F CA -0.826 57.143 58.000 -0.050 0.000 1.116 33 F CB 1.087 40.032 39.000 -0.093 0.000 1.166 33 F HN -0.042 nan 8.300 nan 0.000 0.511 34 D N 2.076 122.608 120.400 0.220 0.000 2.317 34 D HA -0.015 4.627 4.640 0.002 0.000 0.211 34 D C -0.174 176.348 176.300 0.369 0.000 0.966 34 D CA 1.225 55.381 54.000 0.260 0.000 0.876 34 D CB 0.207 41.196 40.800 0.315 0.000 0.927 34 D HN 0.332 nan 8.370 nan 0.000 0.519 35 F N -1.776 118.297 119.950 0.204 0.000 2.719 35 F HA 0.488 5.016 4.527 0.002 0.000 0.309 35 F C -1.853 174.034 175.800 0.145 0.000 1.138 35 F CA -1.326 56.773 58.000 0.165 0.000 0.943 35 F CB 1.019 40.106 39.000 0.145 0.000 1.304 35 F HN -0.393 nan 8.300 nan 0.000 0.445 36 V N 1.456 121.592 119.914 0.369 0.000 2.540 36 V HA 0.430 4.552 4.120 0.002 0.000 0.302 36 V C -0.731 175.612 176.094 0.415 0.000 1.035 36 V CA -0.697 61.755 62.300 0.254 0.000 0.873 36 V CB 1.604 33.593 31.823 0.277 0.000 0.992 36 V HN 0.878 nan 8.190 nan 0.000 0.428 37 E N 4.764 125.177 120.200 0.356 0.000 2.130 37 E HA 0.400 4.751 4.350 0.002 0.000 0.284 37 E C -0.186 176.573 176.600 0.266 0.000 1.018 37 E CA -0.517 56.120 56.400 0.395 0.000 0.817 37 E CB 1.115 31.127 29.700 0.520 0.000 1.078 37 E HN 0.736 nan 8.360 nan 0.000 0.396 38 M N 3.829 123.587 119.600 0.263 0.000 2.243 38 M HA 0.113 4.595 4.480 0.002 0.000 0.341 38 M C -0.528 175.840 176.300 0.114 0.000 1.130 38 M CA 0.160 55.601 55.300 0.234 0.000 1.162 38 M CB 1.087 33.764 32.600 0.128 0.000 1.497 38 M HN 0.480 nan 8.290 nan 0.000 0.456 39 S N 3.385 119.108 115.700 0.038 0.000 2.449 39 S HA 0.582 5.054 4.470 0.002 0.000 0.310 39 S C -1.102 173.486 174.600 -0.020 0.000 1.096 39 S CA -0.768 57.442 58.200 0.017 0.000 1.095 39 S CB 0.988 64.144 63.200 -0.074 0.000 1.007 39 S HN 0.592 nan 8.310 nan 0.000 0.474 40 V N 6.255 126.146 119.914 -0.037 0.000 2.276 40 V HA 0.300 4.421 4.120 0.002 0.000 0.268 40 V C -0.141 175.926 176.094 -0.045 0.000 1.032 40 V CA -0.789 61.448 62.300 -0.105 0.000 0.810 40 V CB 0.392 32.085 31.823 -0.216 0.000 1.060 40 V HN 0.973 nan 8.190 nan 0.000 0.446 41 D N 2.225 122.622 120.400 -0.006 0.000 2.475 41 D HA 0.182 4.823 4.640 0.002 0.000 0.286 41 D C 0.841 177.158 176.300 0.028 0.000 1.205 41 D CA -0.559 53.459 54.000 0.031 0.000 1.092 41 D CB 0.812 41.651 40.800 0.065 0.000 1.147 41 D HN 0.308 nan 8.370 nan 0.000 0.575 42 E N -1.157 119.064 120.200 0.035 0.000 2.481 42 E HA 0.046 4.397 4.350 0.002 0.000 0.195 42 E C 0.153 176.772 176.600 0.032 0.000 1.047 42 E CA 0.334 56.751 56.400 0.029 0.000 0.867 42 E CB -0.061 29.644 29.700 0.008 0.000 0.858 42 E HN 0.581 nan 8.360 nan 0.000 0.513 43 T N -0.672 113.901 114.554 0.031 0.000 2.884 43 T HA 0.044 4.396 4.350 0.002 0.000 0.298 43 T C 0.558 175.282 174.700 0.040 0.000 0.998 43 T CA -0.747 61.371 62.100 0.030 0.000 1.124 43 T CB 1.355 70.239 68.868 0.027 0.000 0.931 43 T HN -0.235 nan 8.240 nan 0.000 0.531 44 D N 1.367 121.796 120.400 0.048 0.000 2.158 44 D HA -0.130 4.512 4.640 0.002 0.000 0.197 44 D C 1.778 178.098 176.300 0.034 0.000 0.995 44 D CA 1.495 55.525 54.000 0.050 0.000 0.846 44 D CB -0.130 40.700 40.800 0.051 0.000 0.941 44 D HN 0.911 nan 8.370 nan 0.000 0.456 45 E N 0.241 120.463 120.200 0.036 0.000 2.023 45 E HA -0.177 4.175 4.350 0.002 0.000 0.196 45 E C 2.085 178.704 176.600 0.031 0.000 1.003 45 E CA 1.109 57.537 56.400 0.047 0.000 0.809 45 E CB 0.159 29.888 29.700 0.048 0.000 0.755 45 E HN 0.154 nan 8.360 nan 0.000 0.449 46 R N -0.187 120.316 120.500 0.004 0.000 2.119 46 R HA 0.002 4.344 4.340 0.002 0.000 0.222 46 R C 2.546 178.764 176.300 -0.137 0.000 1.088 46 R CA 0.591 56.661 56.100 -0.050 0.000 0.984 46 R CB -0.131 30.151 30.300 -0.031 0.000 0.884 46 R HN 0.261 nan 8.270 nan 0.000 0.447 47 L N 0.858 122.029 121.223 -0.087 0.000 2.131 47 L HA -0.177 4.164 4.340 0.002 0.000 0.210 47 L C 2.439 179.214 176.870 -0.158 0.000 1.092 47 L CA 1.462 56.231 54.840 -0.119 0.000 0.759 47 L CB -0.440 41.600 42.059 -0.031 0.000 0.903 47 L HN 0.277 nan 8.230 nan 0.000 0.435 48 S N -0.479 115.165 115.700 -0.094 0.000 2.507 48 S HA -0.158 4.313 4.470 0.002 0.000 0.235 48 S C 1.914 176.417 174.600 -0.163 0.000 0.988 48 S CA 0.453 58.623 58.200 -0.050 0.000 0.944 48 S CB -0.343 62.893 63.200 0.060 0.000 0.762 48 S HN 0.385 nan 8.310 nan 0.000 0.526 49 R N 0.949 121.173 120.500 -0.459 0.000 2.105 49 R HA 0.062 4.404 4.340 0.002 0.000 0.239 49 R C 2.025 177.802 176.300 -0.872 0.000 1.135 49 R CA 1.625 57.003 56.100 -1.203 0.000 0.967 49 R CB -0.729 28.773 30.300 -1.330 0.000 0.861 49 R HN 0.440 nan 8.270 nan 0.000 0.442 50 L N 0.558 121.447 121.223 -0.558 0.000 2.456 50 L HA -0.131 4.210 4.340 0.002 0.000 0.224 50 L C 0.685 177.535 176.870 -0.034 0.000 1.148 50 L CA 0.817 55.479 54.840 -0.297 0.000 0.825 50 L CB -0.178 41.729 42.059 -0.253 0.000 0.937 50 L HN 0.152 nan 8.230 nan 0.000 0.450 51 D N -2.090 118.307 120.400 -0.004 0.000 2.431 51 D HA 0.010 4.651 4.640 0.002 0.000 0.213 51 D C 0.427 176.880 176.300 0.255 0.000 1.130 51 D CA -0.188 53.874 54.000 0.104 0.000 0.834 51 D CB 0.211 41.052 40.800 0.067 0.000 0.985 51 D HN 0.030 nan 8.370 nan 0.000 0.504 52 W N 2.894 124.266 121.300 0.120 0.000 2.253 52 W HA 0.006 4.667 4.660 0.001 0.000 0.348 52 W C 1.460 178.024 176.519 0.075 0.000 1.267 52 W CA -0.891 56.526 57.345 0.119 0.000 1.298 52 W CB 0.045 29.625 29.460 0.200 0.000 1.181 52 W HN -0.187 nan 8.180 nan 0.000 0.585 53 S N 2.119 117.954 115.700 0.225 0.000 2.645 53 S HA 0.372 4.844 4.470 0.002 0.000 0.266 53 S C 1.185 175.827 174.600 0.070 0.000 1.258 53 S CA -0.558 57.703 58.200 0.102 0.000 0.990 53 S CB 1.316 64.535 63.200 0.032 0.000 0.967 53 S HN 0.486 nan 8.310 nan 0.000 0.556 54 R N 0.634 121.153 120.500 0.031 0.000 2.103 54 R HA -0.146 4.195 4.340 0.002 0.000 0.242 54 R C 2.008 178.290 176.300 -0.029 0.000 1.142 54 R CA 1.993 58.093 56.100 0.001 0.000 0.960 54 R CB -0.534 29.761 30.300 -0.008 0.000 0.858 54 R HN 0.711 nan 8.270 nan 0.000 0.439 55 E N 0.680 120.855 120.200 -0.043 0.000 2.077 55 E HA -0.185 4.166 4.350 0.002 0.000 0.193 55 E C 2.051 178.572 176.600 -0.132 0.000 0.989 55 E CA 1.236 57.592 56.400 -0.074 0.000 0.800 55 E CB -0.034 29.625 29.700 -0.067 0.000 0.746 55 E HN 0.372 nan 8.360 nan 0.000 0.452 56 Q N 0.004 119.691 119.800 -0.190 0.000 2.079 56 Q HA -0.088 4.253 4.340 0.002 0.000 0.200 56 Q C 2.259 178.066 176.000 -0.322 0.000 0.974 56 Q CA 1.199 56.747 55.803 -0.426 0.000 0.840 56 Q CB -0.114 28.172 28.738 -0.753 0.000 0.898 56 Q HN 0.174 nan 8.270 nan 0.000 0.430 57 R N 0.385 120.856 120.500 -0.049 0.000 2.073 57 R HA -0.116 4.225 4.340 0.002 0.000 0.234 57 R C 2.317 178.565 176.300 -0.086 0.000 1.134 57 R CA 1.174 57.271 56.100 -0.004 0.000 0.952 57 R CB -0.376 29.888 30.300 -0.061 0.000 0.850 57 R HN 0.200 nan 8.270 nan 0.000 0.433 58 L N 0.166 121.339 121.223 -0.085 0.000 2.083 58 L HA -0.148 4.193 4.340 0.002 0.000 0.209 58 L C 2.665 179.491 176.870 -0.072 0.000 1.083 58 L CA 1.215 56.010 54.840 -0.075 0.000 0.752 58 L CB -0.562 41.461 42.059 -0.060 0.000 0.899 58 L HN 0.263 nan 8.230 nan 0.000 0.433 59 A N -0.090 122.672 122.820 -0.097 0.000 1.933 59 A HA -0.213 4.108 4.320 0.002 0.000 0.218 59 A C 2.209 179.763 177.584 -0.050 0.000 1.175 59 A CA 1.648 53.636 52.037 -0.082 0.000 0.628 59 A CB -0.603 18.325 19.000 -0.121 0.000 0.814 59 A HN 0.326 nan 8.150 nan 0.000 0.444 60 L N 0.070 121.250 121.223 -0.071 0.000 2.005 60 L HA -0.103 4.238 4.340 0.002 0.000 0.207 60 L C 2.395 179.246 176.870 -0.032 0.000 1.072 60 L CA 2.062 56.879 54.840 -0.039 0.000 0.744 60 L CB -0.713 41.319 42.059 -0.046 0.000 0.895 60 L HN 0.157 nan 8.230 nan 0.000 0.433 61 V N 0.670 120.551 119.914 -0.054 0.000 2.282 61 V HA -0.351 3.770 4.120 0.002 0.000 0.249 61 V C 2.446 178.532 176.094 -0.013 0.000 1.057 61 V CA 2.038 64.313 62.300 -0.041 0.000 1.032 61 V CB -1.167 30.622 31.823 -0.057 0.000 0.645 61 V HN 0.525 nan 8.190 nan 0.000 0.447 62 N N 0.745 119.437 118.700 -0.013 0.000 2.061 62 N HA -0.174 4.567 4.740 0.002 0.000 0.193 62 N C 1.861 177.386 175.510 0.024 0.000 1.030 62 N CA 1.918 54.969 53.050 0.001 0.000 0.856 62 N CB -0.699 37.785 38.487 -0.005 0.000 1.023 62 N HN 0.532 nan 8.380 nan 0.000 0.424 63 A N 0.821 123.665 122.820 0.041 0.000 1.898 63 A HA -0.027 4.294 4.320 0.002 0.000 0.216 63 A C 2.362 179.998 177.584 0.087 0.000 1.181 63 A CA 0.828 52.911 52.037 0.077 0.000 0.620 63 A CB -0.632 18.443 19.000 0.125 0.000 0.819 63 A HN 0.215 nan 8.150 nan 0.000 0.442 64 I N -0.568 120.048 120.570 0.077 0.000 2.127 64 I HA -0.232 3.939 4.170 0.002 0.000 0.241 64 I C 2.385 178.539 176.117 0.063 0.000 1.075 64 I CA 1.303 62.651 61.300 0.080 0.000 1.334 64 I CB -0.339 37.693 38.000 0.053 0.000 1.040 64 I HN 0.156 nan 8.210 nan 0.000 0.405 65 V N 0.527 120.465 119.914 0.041 0.000 2.295 65 V HA -0.309 3.812 4.120 0.002 0.000 0.246 65 V C 2.467 178.583 176.094 0.036 0.000 1.049 65 V CA 2.111 64.430 62.300 0.032 0.000 1.024 65 V CB -0.640 31.193 31.823 0.017 0.000 0.648 65 V HN 0.479 nan 8.190 nan 0.000 0.447 66 E N 0.424 120.647 120.200 0.038 0.000 2.033 66 E HA -0.284 4.067 4.350 0.002 0.000 0.199 66 E C 2.311 178.939 176.600 0.047 0.000 1.011 66 E CA 2.359 58.782 56.400 0.039 0.000 0.815 66 E CB -0.177 29.546 29.700 0.039 0.000 0.755 66 E HN 0.785 nan 8.360 nan 0.000 0.451 67 T N -3.424 111.168 114.554 0.063 0.000 2.942 67 T HA 0.096 4.447 4.350 0.002 0.000 0.265 67 T C 1.621 176.365 174.700 0.072 0.000 1.062 67 T CA 1.164 63.307 62.100 0.071 0.000 1.139 67 T CB 0.013 68.937 68.868 0.094 0.000 0.883 67 T HN 0.437 nan 8.240 nan 0.000 0.468 68 G N 0.464 109.308 108.800 0.074 0.000 2.176 68 G HA2 -0.207 3.754 3.960 0.002 0.000 0.253 68 G HA3 -0.207 3.754 3.960 0.002 0.000 0.253 68 G C 0.062 175.024 174.900 0.104 0.000 0.979 68 G CA -0.021 45.124 45.100 0.076 0.000 0.641 68 G HN 0.796 nan 8.290 nan 0.000 0.530 69 V N 3.165 123.155 119.914 0.126 0.000 2.368 69 V HA 0.483 4.605 4.120 0.002 0.000 0.266 69 V C 0.883 177.087 176.094 0.184 0.000 1.045 69 V CA -1.014 61.389 62.300 0.171 0.000 0.899 69 V CB 1.043 32.974 31.823 0.180 0.000 1.006 69 V HN 0.317 nan 8.190 nan 0.000 0.470 70 R N 3.349 123.973 120.500 0.207 0.000 2.615 70 R HA 0.429 4.770 4.340 0.002 0.000 0.270 70 R C -0.440 175.993 176.300 0.222 0.000 1.081 70 R CA -0.490 55.713 56.100 0.171 0.000 1.154 70 R CB 1.056 31.431 30.300 0.125 0.000 1.063 70 R HN 0.440 nan 8.270 nan 0.000 0.519 71 V N 4.227 124.226 119.914 0.141 0.000 2.260 71 V HA 0.148 4.269 4.120 0.002 0.000 0.263 71 V C -1.447 174.697 176.094 0.084 0.000 1.036 71 V CA -0.962 61.427 62.300 0.149 0.000 0.874 71 V CB 1.217 33.071 31.823 0.051 0.000 1.116 71 V HN 0.660 nan 8.190 nan 0.000 0.454 72 P HA 0.056 nan 4.420 nan 0.000 0.235 72 P C 0.415 177.718 177.300 0.005 0.000 1.177 72 P CA 0.631 63.702 63.100 -0.049 0.000 0.785 72 P CB 0.624 32.176 31.700 -0.245 0.000 0.885 73 S N -0.740 115.018 115.700 0.097 0.000 2.595 73 S HA 0.698 5.169 4.470 0.002 0.000 0.281 73 S C -0.732 173.988 174.600 0.199 0.000 1.117 73 S CA -0.878 57.424 58.200 0.170 0.000 0.873 73 S CB 1.988 65.351 63.200 0.272 0.000 1.108 73 S HN -0.050 nan 8.310 nan 0.000 0.477 74 M N 2.167 121.873 119.600 0.176 0.000 2.197 74 M HA 0.435 4.916 4.480 0.002 0.000 0.301 74 M C -1.279 175.100 176.300 0.132 0.000 0.987 74 M CA -0.572 54.809 55.300 0.136 0.000 0.921 74 M CB 1.337 33.982 32.600 0.074 0.000 1.569 74 M HN 0.992 nan 8.290 nan 0.000 0.431 75 C N 6.140 125.537 119.300 0.162 0.000 2.555 75 C HA 0.369 4.830 4.460 0.002 0.000 0.385 75 C C 0.196 175.232 174.990 0.078 0.000 1.296 75 C CA -0.468 58.632 59.018 0.136 0.000 1.757 75 C CB -0.653 27.263 27.740 0.294 0.000 2.445 75 C HN 0.804 nan 8.230 nan 0.000 0.571 76 L N 6.955 128.204 121.223 0.043 0.000 2.701 76 L HA 0.301 4.642 4.340 0.002 0.000 0.237 76 L C 1.555 178.442 176.870 0.029 0.000 1.204 76 L CA 0.560 55.405 54.840 0.009 0.000 1.109 76 L CB 0.331 42.388 42.059 -0.003 0.000 1.409 76 L HN 0.888 nan 8.230 nan 0.000 0.428 77 S N -0.045 115.683 115.700 0.047 0.000 2.603 77 S HA -0.028 4.444 4.470 0.002 0.000 0.229 77 S C 1.946 176.568 174.600 0.036 0.000 0.972 77 S CA 0.479 58.715 58.200 0.060 0.000 0.935 77 S CB -0.196 63.051 63.200 0.078 0.000 0.769 77 S HN 0.580 nan 8.310 nan 0.000 0.536 78 A N 1.855 124.668 122.820 -0.011 0.000 1.978 78 A HA -0.150 4.172 4.320 0.002 0.000 0.220 78 A C 1.814 179.442 177.584 0.072 0.000 1.170 78 A CA 1.608 53.649 52.037 0.008 0.000 0.636 78 A CB -1.142 17.825 19.000 -0.055 0.000 0.810 78 A HN 0.747 nan 8.150 nan 0.000 0.448 79 H N -1.341 117.815 119.070 0.144 0.000 2.518 79 H HA -0.035 4.522 4.556 0.002 0.000 0.289 79 H C 2.268 177.653 175.328 0.095 0.000 1.051 79 H CA 0.959 57.102 56.048 0.159 0.000 1.280 79 H CB 0.031 29.888 29.762 0.159 0.000 1.380 79 H HN 0.441 nan 8.280 nan 0.000 0.566 80 R N 0.188 120.746 120.500 0.097 0.000 2.096 80 R HA -0.112 4.229 4.340 0.002 0.000 0.235 80 R C 2.343 178.658 176.300 0.026 0.000 1.127 80 R CA 1.351 57.366 56.100 -0.142 0.000 0.968 80 R CB 0.022 30.060 30.300 -0.437 0.000 0.861 80 R HN 0.262 nan 8.270 nan 0.000 0.440 81 R N -0.730 119.782 120.500 0.019 0.000 2.140 81 R HA 0.019 4.360 4.340 0.002 0.000 0.213 81 R C -0.265 175.784 176.300 -0.418 0.000 1.059 81 R CA 0.848 56.825 56.100 -0.205 0.000 1.000 81 R CB 0.417 30.448 30.300 -0.448 0.000 0.910 81 R HN 0.041 nan 8.270 nan 0.000 0.455 82 F N 2.503 122.537 119.950 0.140 0.000 2.523 82 F HA 0.443 4.971 4.527 0.001 0.000 0.322 82 F C -2.283 173.659 175.800 0.237 0.000 1.361 82 F CA -3.006 55.085 58.000 0.152 0.000 1.151 82 F CB 1.345 40.414 39.000 0.116 0.000 1.391 82 F HN -0.073 nan 8.300 nan 0.000 0.566 83 P HA 0.131 nan 4.420 nan 0.000 0.275 83 P C 0.920 178.335 177.300 0.192 0.000 1.227 83 P CA -0.119 63.116 63.100 0.225 0.000 0.781 83 P CB 1.569 33.345 31.700 0.127 0.000 0.906 84 L N 1.742 123.050 121.223 0.140 0.000 2.275 84 L HA -0.028 4.313 4.340 0.002 0.000 0.215 84 L C 2.379 179.355 176.870 0.176 0.000 1.119 84 L CA 1.624 56.529 54.840 0.108 0.000 0.790 84 L CB -0.953 41.092 42.059 -0.024 0.000 0.919 84 L HN 0.538 nan 8.230 nan 0.000 0.443 85 G N -1.083 107.858 108.800 0.235 0.000 2.920 85 G HA2 -0.104 3.857 3.960 0.002 0.000 0.208 85 G HA3 -0.104 3.857 3.960 0.002 0.000 0.208 85 G C 0.748 175.720 174.900 0.120 0.000 1.159 85 G CA -0.087 45.128 45.100 0.191 0.000 0.784 85 G HN 0.215 nan 8.290 nan 0.000 0.535 86 S N 0.221 115.990 115.700 0.115 0.000 2.544 86 S HA 0.028 4.499 4.470 0.002 0.000 0.290 86 S C 1.327 175.975 174.600 0.081 0.000 1.276 86 S CA -0.090 58.167 58.200 0.096 0.000 1.075 86 S CB 0.543 63.811 63.200 0.112 0.000 0.849 86 S HN 0.515 nan 8.310 nan 0.000 0.494 87 E N 2.270 122.510 120.200 0.066 0.000 2.478 87 E HA -0.059 4.293 4.350 0.002 0.000 0.198 87 E C -0.123 176.509 176.600 0.053 0.000 1.046 87 E CA 0.215 56.648 56.400 0.055 0.000 0.870 87 E CB 0.125 29.852 29.700 0.045 0.000 0.818 87 E HN 0.587 nan 8.360 nan 0.000 0.527 88 D N 1.017 121.454 120.400 0.061 0.000 2.352 88 D HA -0.018 4.623 4.640 0.002 0.000 0.245 88 D C 0.240 176.581 176.300 0.069 0.000 1.224 88 D CA -0.160 53.877 54.000 0.061 0.000 0.879 88 D CB 0.864 41.703 40.800 0.065 0.000 1.057 88 D HN -0.166 nan 8.370 nan 0.000 0.491 89 D N 2.979 123.413 120.400 0.056 0.000 2.158 89 D HA -0.174 4.467 4.640 0.002 0.000 0.197 89 D C 1.754 178.089 176.300 0.058 0.000 0.995 89 D CA 1.414 55.446 54.000 0.053 0.000 0.846 89 D CB 0.039 40.862 40.800 0.040 0.000 0.941 89 D HN 0.563 nan 8.370 nan 0.000 0.456 90 A N 0.135 122.991 122.820 0.061 0.000 1.930 90 A HA -0.106 4.215 4.320 0.002 0.000 0.217 90 A C 2.459 180.101 177.584 0.097 0.000 1.175 90 A CA 1.048 53.123 52.037 0.064 0.000 0.627 90 A CB -0.528 18.508 19.000 0.061 0.000 0.815 90 A HN 0.161 nan 8.150 nan 0.000 0.443 91 V N -0.272 119.721 119.914 0.133 0.000 2.453 91 V HA -0.194 3.927 4.120 0.002 0.000 0.247 91 V C 2.584 178.801 176.094 0.206 0.000 1.048 91 V CA 2.108 64.539 62.300 0.219 0.000 1.049 91 V CB -0.772 31.170 31.823 0.199 0.000 0.672 91 V HN 0.635 nan 8.190 nan 0.000 0.457 92 R N 0.349 120.933 120.500 0.140 0.000 2.073 92 R HA -0.158 4.183 4.340 0.002 0.000 0.234 92 R C 2.364 178.719 176.300 0.092 0.000 1.134 92 R CA 1.705 57.876 56.100 0.119 0.000 0.952 92 R CB -0.545 29.808 30.300 0.088 0.000 0.850 92 R HN 0.469 nan 8.270 nan 0.000 0.433 93 A N 0.681 123.539 122.820 0.063 0.000 1.917 93 A HA -0.264 4.057 4.320 0.002 0.000 0.219 93 A C 2.079 179.668 177.584 0.007 0.000 1.182 93 A CA 1.716 53.772 52.037 0.032 0.000 0.633 93 A CB -0.605 18.408 19.000 0.021 0.000 0.819 93 A HN 0.523 nan 8.150 nan 0.000 0.448 94 Q N -1.010 118.783 119.800 -0.012 0.000 2.061 94 Q HA -0.140 4.201 4.340 0.002 0.000 0.204 94 Q C 2.276 178.202 176.000 -0.123 0.000 0.984 94 Q CA 1.340 57.052 55.803 -0.152 0.000 0.846 94 Q CB -0.516 28.037 28.738 -0.308 0.000 0.902 94 Q HN 0.702 nan 8.270 nan 0.000 0.421 95 G N 0.810 109.660 108.800 0.084 0.000 2.440 95 G HA2 -0.240 3.721 3.960 0.002 0.000 0.218 95 G HA3 -0.240 3.721 3.960 0.002 0.000 0.218 95 G C 1.391 176.447 174.900 0.260 0.000 1.154 95 G CA 0.618 45.884 45.100 0.277 0.000 0.767 95 G HN 0.177 nan 8.290 nan 0.000 0.552 96 L N -0.054 121.245 121.223 0.126 0.000 2.046 96 L HA -0.049 4.292 4.340 0.002 0.000 0.208 96 L C 2.801 179.699 176.870 0.047 0.000 1.077 96 L CA 1.447 56.334 54.840 0.079 0.000 0.747 96 L CB -0.280 41.802 42.059 0.038 0.000 0.896 96 L HN 0.238 nan 8.230 nan 0.000 0.432 97 E N 0.877 121.081 120.200 0.006 0.000 2.051 97 E HA -0.222 4.129 4.350 0.002 0.000 0.192 97 E C 2.055 178.630 176.600 -0.043 0.000 0.991 97 E CA 1.506 57.888 56.400 -0.029 0.000 0.799 97 E CB -0.256 29.405 29.700 -0.065 0.000 0.748 97 E HN 0.378 nan 8.360 nan 0.000 0.449 98 I N -0.093 120.434 120.570 -0.071 0.000 2.151 98 I HA -0.320 3.852 4.170 0.002 0.000 0.243 98 I C 2.443 178.535 176.117 -0.042 0.000 1.080 98 I CA 1.515 62.753 61.300 -0.103 0.000 1.339 98 I CB -0.281 37.605 38.000 -0.189 0.000 1.039 98 I HN 0.274 nan 8.210 nan 0.000 0.409 99 M N 0.596 120.239 119.600 0.072 0.000 2.080 99 M HA -0.243 4.238 4.480 0.002 0.000 0.260 99 M C 2.369 178.697 176.300 0.047 0.000 1.068 99 M CA 1.829 57.198 55.300 0.115 0.000 1.109 99 M CB -0.464 32.245 32.600 0.183 0.000 1.342 99 M HN 0.015 nan 8.290 nan 0.000 0.405 100 R N -0.126 120.391 120.500 0.028 0.000 2.083 100 R HA -0.181 4.160 4.340 0.002 0.000 0.237 100 R C 2.077 178.381 176.300 0.007 0.000 1.137 100 R CA 1.973 58.079 56.100 0.010 0.000 0.951 100 R CB -0.255 30.047 30.300 0.002 0.000 0.851 100 R HN 0.385 nan 8.270 nan 0.000 0.434 101 K N -0.325 120.072 120.400 -0.005 0.000 2.211 101 K HA -0.055 4.266 4.320 0.002 0.000 0.203 101 K C 1.968 178.579 176.600 0.019 0.000 1.050 101 K CA 1.089 57.376 56.287 0.000 0.000 0.945 101 K CB 0.013 32.494 32.500 -0.033 0.000 0.732 101 K HN 0.258 nan 8.250 nan 0.000 0.451 102 A N 1.166 123.980 122.820 -0.010 0.000 1.929 102 A HA -0.077 4.244 4.320 0.002 0.000 0.216 102 A C 2.037 179.660 177.584 0.065 0.000 1.176 102 A CA 0.962 52.998 52.037 -0.002 0.000 0.628 102 A CB -0.360 18.616 19.000 -0.039 0.000 0.816 102 A HN 0.129 nan 8.150 nan 0.000 0.444 103 I N -0.533 120.061 120.570 0.040 0.000 2.179 103 I HA -0.307 3.864 4.170 0.002 0.000 0.242 103 I C 2.801 178.932 176.117 0.023 0.000 1.088 103 I CA 1.864 63.178 61.300 0.023 0.000 1.357 103 I CB -0.268 37.729 38.000 -0.005 0.000 1.051 103 I HN 0.529 nan 8.210 nan 0.000 0.409 104 Q N 0.625 120.444 119.800 0.032 0.000 2.084 104 Q HA -0.261 4.080 4.340 0.002 0.000 0.202 104 Q C 2.286 178.316 176.000 0.050 0.000 0.978 104 Q CA 1.814 57.632 55.803 0.024 0.000 0.844 104 Q CB -0.226 28.527 28.738 0.025 0.000 0.898 104 Q HN 0.447 nan 8.270 nan 0.000 0.426 105 F N 0.708 120.626 119.950 -0.055 0.000 2.095 105 F HA -0.221 4.308 4.527 0.002 0.000 0.298 105 F C 2.108 177.870 175.800 -0.063 0.000 1.104 105 F CA 1.652 59.612 58.000 -0.065 0.000 1.232 105 F CB -0.466 38.467 39.000 -0.111 0.000 0.987 105 F HN 0.205 nan 8.300 nan 0.000 0.475 106 A N -0.171 122.745 122.820 0.160 0.000 1.908 106 A HA -0.270 4.051 4.320 0.002 0.000 0.218 106 A C 2.101 179.658 177.584 -0.046 0.000 1.181 106 A CA 1.976 54.046 52.037 0.055 0.000 0.627 106 A CB -0.928 18.110 19.000 0.063 0.000 0.818 106 A HN 0.605 nan 8.150 nan 0.000 0.445 107 Q N -0.485 119.282 119.800 -0.054 0.000 2.002 107 Q HA -0.212 4.129 4.340 0.002 0.000 0.204 107 Q C 1.742 177.679 176.000 -0.104 0.000 0.988 107 Q CA 1.631 57.387 55.803 -0.078 0.000 0.843 107 Q CB -0.314 28.382 28.738 -0.071 0.000 0.908 107 Q HN 0.597 nan 8.270 nan 0.000 0.420 108 D N -0.291 120.028 120.400 -0.135 0.000 2.133 108 D HA -0.131 4.510 4.640 0.002 0.000 0.195 108 D C 1.688 177.861 176.300 -0.211 0.000 0.997 108 D CA 1.143 55.041 54.000 -0.170 0.000 0.840 108 D CB 0.037 40.714 40.800 -0.205 0.000 0.947 108 D HN 0.077 nan 8.370 nan 0.000 0.452 109 V N -1.050 118.686 119.914 -0.297 0.000 3.660 109 V HA 0.248 4.369 4.120 0.002 0.000 0.276 109 V C 1.365 177.366 176.094 -0.154 0.000 1.317 109 V CA 0.688 62.819 62.300 -0.282 0.000 1.097 109 V CB 0.545 32.074 31.823 -0.490 0.000 0.863 109 V HN 0.377 nan 8.190 nan 0.000 0.438 110 G N 1.160 109.893 108.800 -0.113 0.000 2.142 110 G HA2 -0.219 3.742 3.960 0.002 0.000 0.225 110 G HA3 -0.219 3.742 3.960 0.002 0.000 0.225 110 G C 0.023 174.901 174.900 -0.037 0.000 1.015 110 G CA -0.050 45.012 45.100 -0.063 0.000 0.716 110 G HN 0.455 nan 8.290 nan 0.000 0.508 111 I N 0.376 120.931 120.570 -0.026 0.000 2.556 111 I HA 0.180 4.351 4.170 0.002 0.000 0.284 111 I C 1.839 177.966 176.117 0.017 0.000 1.114 111 I CA -0.869 60.439 61.300 0.015 0.000 1.418 111 I CB 0.783 38.821 38.000 0.063 0.000 1.394 111 I HN 0.043 nan 8.210 nan 0.000 0.552 112 R N 4.563 125.074 120.500 0.017 0.000 2.066 112 R HA 0.168 4.510 4.340 0.002 0.000 0.224 112 R C -0.044 176.290 176.300 0.057 0.000 1.122 112 R CA 0.852 56.967 56.100 0.025 0.000 0.974 112 R CB -0.323 29.973 30.300 -0.007 0.000 0.871 112 R HN 0.402 nan 8.270 nan 0.000 0.435 113 V N 2.237 122.190 119.914 0.064 0.000 2.577 113 V HA 0.384 4.505 4.120 0.002 0.000 0.303 113 V C -0.205 175.965 176.094 0.126 0.000 1.042 113 V CA -0.750 61.609 62.300 0.097 0.000 0.872 113 V CB 2.512 34.385 31.823 0.083 0.000 0.998 113 V HN 0.029 nan 8.190 nan 0.000 0.423 114 I N 4.012 124.653 120.570 0.118 0.000 2.304 114 I HA 0.348 4.519 4.170 0.002 0.000 0.291 114 I C 0.338 176.525 176.117 0.117 0.000 1.018 114 I CA -0.177 61.191 61.300 0.112 0.000 1.260 114 I CB 1.304 39.358 38.000 0.091 0.000 1.390 114 I HN 0.661 nan 8.210 nan 0.000 0.475 115 Q N 7.320 127.183 119.800 0.105 0.000 2.323 115 Q HA 0.351 4.692 4.340 0.002 0.000 0.257 115 Q C -1.078 174.923 176.000 0.002 0.000 1.022 115 Q CA -0.425 55.388 55.803 0.017 0.000 0.919 115 Q CB 0.740 29.350 28.738 -0.213 0.000 1.220 115 Q HN 0.612 nan 8.270 nan 0.000 0.427 116 L N 2.650 123.886 121.223 0.023 0.000 2.375 116 L HA 0.472 4.813 4.340 0.002 0.000 0.271 116 L C 0.192 177.067 176.870 0.009 0.000 1.107 116 L CA -0.797 54.089 54.840 0.076 0.000 0.806 116 L CB 1.130 43.260 42.059 0.119 0.000 1.146 116 L HN 0.662 nan 8.230 nan 0.000 0.447 117 A N 1.538 124.392 122.820 0.057 0.000 2.354 117 A HA 0.448 4.769 4.320 0.002 0.000 0.281 117 A C 0.763 178.244 177.584 -0.173 0.000 1.174 117 A CA -0.141 51.839 52.037 -0.096 0.000 0.828 117 A CB 0.222 19.270 19.000 0.079 0.000 1.099 117 A HN 0.894 nan 8.150 nan 0.000 0.516 118 G N 2.250 110.800 108.800 -0.417 0.000 3.541 118 G HA2 0.458 4.419 3.960 0.002 0.000 0.253 118 G HA3 0.458 4.419 3.960 0.002 0.000 0.253 118 G C -0.664 173.859 174.900 -0.629 0.000 1.017 118 G CA -0.006 44.889 45.100 -0.342 0.000 1.832 118 G HN 0.575 nan 8.290 nan 0.000 0.649 119 Y N 0.629 120.678 120.300 -0.418 0.000 2.331 119 Y HA 0.217 4.768 4.550 0.002 0.000 0.334 119 Y C 1.047 176.474 175.900 -0.787 0.000 0.960 119 Y CA -1.861 55.836 58.100 -0.672 0.000 1.130 119 Y CB 1.671 39.739 38.460 -0.653 0.000 1.164 119 Y HN 0.299 nan 8.280 nan 0.000 0.458 120 D N 1.321 121.286 120.400 -0.725 0.000 2.097 120 D HA -0.091 4.550 4.640 0.002 0.000 0.195 120 D C 0.367 176.601 176.300 -0.110 0.000 0.989 120 D CA 1.534 55.233 54.000 -0.500 0.000 0.827 120 D CB -0.153 40.495 40.800 -0.252 0.000 0.966 120 D HN 0.247 nan 8.370 nan 0.000 0.456 121 V N -4.354 115.497 119.914 -0.105 0.000 3.114 121 V HA 0.504 4.625 4.120 0.002 0.000 0.308 121 V C -0.298 175.646 176.094 -0.251 0.000 1.168 121 V CA -1.069 61.179 62.300 -0.085 0.000 1.015 121 V CB 1.776 33.590 31.823 -0.014 0.000 1.050 121 V HN 0.086 nan 8.190 nan 0.000 0.433 122 Y N 1.155 121.172 120.300 -0.470 0.000 2.701 122 Y HA 0.365 4.916 4.550 0.002 0.000 0.275 122 Y C 1.545 177.074 175.900 -0.618 0.000 1.133 122 Y CA 0.772 58.386 58.100 -0.810 0.000 1.241 122 Y CB 0.632 38.309 38.460 -1.303 0.000 1.389 122 Y HN 0.608 nan 8.280 nan 0.000 0.486 123 Y N 0.993 121.181 120.300 -0.186 0.000 2.466 123 Y HA 0.328 4.879 4.550 0.003 0.000 0.272 123 Y C 0.408 176.230 175.900 -0.130 0.000 1.169 123 Y CA -0.106 57.885 58.100 -0.182 0.000 1.285 123 Y CB 0.075 38.483 38.460 -0.086 0.000 1.078 123 Y HN 0.066 nan 8.280 nan 0.000 0.523 124 Q N -0.236 119.561 119.800 -0.006 0.000 2.445 124 Q HA 0.304 4.645 4.340 0.002 0.000 0.281 124 Q C -0.868 175.122 176.000 -0.017 0.000 1.101 124 Q CA -0.996 54.808 55.803 0.001 0.000 0.833 124 Q CB 2.114 30.866 28.738 0.023 0.000 1.416 124 Q HN 0.147 nan 8.270 nan 0.000 0.451 125 E N 0.243 120.444 120.200 0.001 0.000 2.283 125 E HA 0.436 4.787 4.350 0.002 0.000 0.278 125 E C -1.116 175.501 176.600 0.029 0.000 1.027 125 E CA -0.354 56.053 56.400 0.012 0.000 0.843 125 E CB 1.069 30.772 29.700 0.005 0.000 1.062 125 E HN 0.594 nan 8.360 nan 0.000 0.401 126 A N 4.042 126.893 122.820 0.051 0.000 2.386 126 A HA 0.338 4.659 4.320 0.002 0.000 0.248 126 A C -0.307 177.296 177.584 0.032 0.000 1.082 126 A CA -0.308 51.764 52.037 0.058 0.000 0.789 126 A CB 0.203 19.259 19.000 0.093 0.000 1.025 126 A HN 0.805 nan 8.150 nan 0.000 0.490 127 N N -0.292 118.428 118.700 0.033 0.000 3.039 127 N HA 0.233 4.975 4.740 0.002 0.000 0.257 127 N C -0.026 175.501 175.510 0.027 0.000 1.497 127 N CA -0.805 52.258 53.050 0.023 0.000 0.861 127 N CB 0.191 38.691 38.487 0.020 0.000 1.479 127 N HN 0.236 nan 8.380 nan 0.000 0.547 128 N N -0.197 118.514 118.700 0.019 0.000 2.137 128 N HA -0.197 4.544 4.740 0.002 0.000 0.190 128 N C 1.017 176.547 175.510 0.033 0.000 1.017 128 N CA 1.462 54.524 53.050 0.020 0.000 0.859 128 N CB -0.254 38.239 38.487 0.010 0.000 1.002 128 N HN 0.755 nan 8.380 nan 0.000 0.428 129 E N 0.159 120.379 120.200 0.035 0.000 2.072 129 E HA -0.082 4.269 4.350 0.002 0.000 0.190 129 E C 1.897 178.534 176.600 0.062 0.000 0.982 129 E CA 1.598 58.024 56.400 0.042 0.000 0.803 129 E CB -0.504 29.218 29.700 0.036 0.000 0.755 129 E HN 0.497 nan 8.360 nan 0.000 0.453 130 T N -1.698 112.896 114.554 0.066 0.000 2.821 130 T HA -0.089 4.263 4.350 0.002 0.000 0.267 130 T C 2.017 176.796 174.700 0.132 0.000 1.046 130 T CA 1.002 63.156 62.100 0.089 0.000 1.139 130 T CB -0.259 68.651 68.868 0.070 0.000 0.871 130 T HN 0.073 nan 8.240 nan 0.000 0.454 131 R N 0.519 121.086 120.500 0.113 0.000 2.081 131 R HA 0.053 4.394 4.340 0.002 0.000 0.235 131 R C 2.913 179.320 176.300 0.178 0.000 1.131 131 R CA 1.477 57.671 56.100 0.157 0.000 0.960 131 R CB -0.300 30.058 30.300 0.096 0.000 0.856 131 R HN 0.431 nan 8.270 nan 0.000 0.436 132 R N 0.883 121.445 120.500 0.103 0.000 2.073 132 R HA -0.122 4.219 4.340 0.002 0.000 0.234 132 R C 2.177 178.526 176.300 0.082 0.000 1.134 132 R CA 1.552 57.694 56.100 0.069 0.000 0.952 132 R CB -0.033 30.293 30.300 0.044 0.000 0.850 132 R HN 0.102 nan 8.270 nan 0.000 0.433 133 R N -0.677 119.882 120.500 0.098 0.000 2.096 133 R HA -0.148 4.193 4.340 0.002 0.000 0.235 133 R C 2.168 178.536 176.300 0.114 0.000 1.127 133 R CA 1.663 57.818 56.100 0.092 0.000 0.968 133 R CB -0.420 29.936 30.300 0.094 0.000 0.861 133 R HN 0.248 nan 8.270 nan 0.000 0.440 134 F N 1.650 121.608 119.950 0.013 0.000 2.146 134 F HA -0.142 4.386 4.527 0.002 0.000 0.298 134 F C 2.501 178.298 175.800 -0.006 0.000 1.096 134 F CA 1.401 59.395 58.000 -0.011 0.000 1.275 134 F CB -0.155 38.841 39.000 -0.007 0.000 1.008 134 F HN -0.191 nan 8.300 nan 0.000 0.480 135 R N 0.400 120.912 120.500 0.020 0.000 2.096 135 R HA -0.195 4.146 4.340 0.002 0.000 0.240 135 R C 1.833 178.091 176.300 -0.069 0.000 1.139 135 R CA 2.303 58.378 56.100 -0.042 0.000 0.952 135 R CB -0.617 29.681 30.300 -0.003 0.000 0.854 135 R HN 0.281 nan 8.270 nan 0.000 0.436 136 D N -0.944 119.440 120.400 -0.025 0.000 2.183 136 D HA -0.059 4.582 4.640 0.002 0.000 0.203 136 D C 1.715 177.983 176.300 -0.054 0.000 0.969 136 D CA 1.308 55.304 54.000 -0.006 0.000 0.842 136 D CB -0.381 40.430 40.800 0.018 0.000 0.957 136 D HN 0.516 nan 8.370 nan 0.000 0.484 137 G N 0.971 109.707 108.800 -0.105 0.000 2.418 137 G HA2 -0.214 3.748 3.960 0.002 0.000 0.217 137 G HA3 -0.214 3.748 3.960 0.002 0.000 0.217 137 G C 1.606 176.383 174.900 -0.206 0.000 1.158 137 G CA 0.228 45.246 45.100 -0.137 0.000 0.771 137 G HN 0.169 nan 8.290 nan 0.000 0.545 138 L N 0.571 121.583 121.223 -0.352 0.000 2.046 138 L HA 0.054 4.395 4.340 0.002 0.000 0.208 138 L C 2.707 179.484 176.870 -0.156 0.000 1.077 138 L CA 1.861 56.495 54.840 -0.342 0.000 0.747 138 L CB -0.496 41.237 42.059 -0.544 0.000 0.896 138 L HN 0.175 nan 8.230 nan 0.000 0.432 139 K N -0.725 119.620 120.400 -0.092 0.000 2.026 139 K HA -0.238 4.083 4.320 0.002 0.000 0.208 139 K C 2.118 178.702 176.600 -0.027 0.000 1.048 139 K CA 1.688 57.956 56.287 -0.033 0.000 0.929 139 K CB -0.077 32.435 32.500 0.021 0.000 0.713 139 K HN 0.369 nan 8.250 nan 0.000 0.439 140 E N -0.009 120.173 120.200 -0.031 0.000 2.085 140 E HA -0.167 4.184 4.350 0.002 0.000 0.194 140 E C 1.801 178.394 176.600 -0.013 0.000 0.994 140 E CA 1.491 57.879 56.400 -0.019 0.000 0.801 140 E CB 0.098 29.786 29.700 -0.019 0.000 0.743 140 E HN 0.196 nan 8.360 nan 0.000 0.453 141 S N -0.228 115.458 115.700 -0.023 0.000 2.368 141 S HA -0.131 4.340 4.470 0.002 0.000 0.225 141 S C 1.983 176.604 174.600 0.035 0.000 1.030 141 S CA 1.066 59.269 58.200 0.004 0.000 0.999 141 S CB -0.072 63.123 63.200 -0.008 0.000 0.844 141 S HN 0.140 nan 8.310 nan 0.000 0.459 142 V N 1.769 121.707 119.914 0.041 0.000 2.548 142 V HA -0.120 4.001 4.120 0.002 0.000 0.249 142 V C 2.228 178.367 176.094 0.074 0.000 1.055 142 V CA 1.460 63.817 62.300 0.095 0.000 1.065 142 V CB -0.591 31.291 31.823 0.097 0.000 0.681 142 V HN 0.476 nan 8.190 nan 0.000 0.462 143 E N -0.340 119.880 120.200 0.033 0.000 2.072 143 E HA -0.198 4.153 4.350 0.002 0.000 0.191 143 E C 2.260 178.858 176.600 -0.003 0.000 0.985 143 E CA 1.346 57.758 56.400 0.020 0.000 0.801 143 E CB -0.209 29.494 29.700 0.006 0.000 0.750 143 E HN 0.520 nan 8.360 nan 0.000 0.452 144 M N 0.470 120.065 119.600 -0.009 0.000 2.108 144 M HA -0.176 4.306 4.480 0.002 0.000 0.261 144 M C 2.499 178.758 176.300 -0.067 0.000 1.066 144 M CA 1.495 56.778 55.300 -0.028 0.000 1.107 144 M CB -0.283 32.309 32.600 -0.013 0.000 1.356 144 M HN 0.140 nan 8.290 nan 0.000 0.406 145 A N -0.636 122.152 122.820 -0.054 0.000 1.969 145 A HA -0.096 4.225 4.320 0.002 0.000 0.218 145 A C 2.274 179.641 177.584 -0.362 0.000 1.169 145 A CA 1.824 53.783 52.037 -0.131 0.000 0.635 145 A CB -0.602 18.404 19.000 0.010 0.000 0.810 145 A HN 0.425 nan 8.150 nan 0.000 0.445 146 S N -0.474 115.101 115.700 -0.208 0.000 2.383 146 S HA -0.111 4.360 4.470 0.002 0.000 0.227 146 S C 2.087 176.553 174.600 -0.224 0.000 1.026 146 S CA 1.146 59.220 58.200 -0.210 0.000 0.981 146 S CB -0.248 63.008 63.200 0.094 0.000 0.818 146 S HN 0.612 nan 8.310 nan 0.000 0.472 147 R N 1.117 121.525 120.500 -0.153 0.000 2.075 147 R HA 0.066 4.407 4.340 0.002 0.000 0.232 147 R C 2.374 178.565 176.300 -0.181 0.000 1.126 147 R CA 1.321 57.348 56.100 -0.121 0.000 0.963 147 R CB -0.374 29.881 30.300 -0.075 0.000 0.858 147 R HN 0.378 nan 8.270 nan 0.000 0.435 148 A N 0.491 123.167 122.820 -0.240 0.000 2.123 148 A HA -0.049 4.272 4.320 0.002 0.000 0.214 148 A C 0.434 177.781 177.584 -0.395 0.000 1.152 148 A CA 0.113 52.003 52.037 -0.245 0.000 0.728 148 A CB 0.098 18.985 19.000 -0.189 0.000 0.814 148 A HN 0.365 nan 8.150 nan 0.000 0.464 149 Q N -1.028 118.343 119.800 -0.715 0.000 2.464 149 Q HA -0.123 4.218 4.340 0.002 0.000 0.304 149 Q C -1.074 174.198 176.000 -1.212 0.000 1.401 149 Q CA 0.462 55.438 55.803 -1.379 0.000 0.806 149 Q CB -1.877 26.443 28.738 -0.696 0.000 1.134 149 Q HN 0.350 nan 8.270 nan 0.000 0.411 150 V N 0.667 120.056 119.914 -0.876 0.000 2.540 150 V HA 0.349 4.470 4.120 0.002 0.000 0.302 150 V C 0.528 176.620 176.094 -0.004 0.000 1.035 150 V CA -0.551 61.568 62.300 -0.301 0.000 0.873 150 V CB 2.236 33.969 31.823 -0.150 0.000 0.992 150 V HN 0.242 nan 8.190 nan 0.000 0.428 151 T N 6.625 121.332 114.554 0.255 0.000 2.794 151 T HA 0.493 4.845 4.350 0.002 0.000 0.296 151 T C -0.172 174.643 174.700 0.192 0.000 0.949 151 T CA 0.002 62.318 62.100 0.359 0.000 1.101 151 T CB 0.099 69.139 68.868 0.287 0.000 0.905 151 T HN 0.345 nan 8.240 nan 0.000 0.516 152 L N 2.921 124.259 121.223 0.191 0.000 2.282 152 L HA 0.693 5.034 4.340 0.002 0.000 0.288 152 L C 0.234 177.101 176.870 -0.006 0.000 1.033 152 L CA -0.987 53.931 54.840 0.129 0.000 0.807 152 L CB 1.198 43.375 42.059 0.196 0.000 1.209 152 L HN 0.643 nan 8.230 nan 0.000 0.423 153 A N 4.299 127.109 122.820 -0.017 0.000 2.311 153 A HA 0.639 4.960 4.320 0.002 0.000 0.306 153 A C -0.509 177.010 177.584 -0.109 0.000 1.189 153 A CA -0.621 51.345 52.037 -0.118 0.000 0.791 153 A CB 1.273 20.301 19.000 0.047 0.000 1.172 153 A HN 0.660 nan 8.150 nan 0.000 0.481 154 M N 2.516 121.941 119.600 -0.292 0.000 2.251 154 M HA 0.137 4.619 4.480 0.002 0.000 0.346 154 M C 0.369 176.631 176.300 -0.062 0.000 1.499 154 M CA 0.104 55.334 55.300 -0.115 0.000 1.128 154 M CB -0.364 32.217 32.600 -0.032 0.000 1.809 154 M HN 0.736 nan 8.290 nan 0.000 0.464 155 E N 3.761 123.904 120.200 -0.095 0.000 2.354 155 E HA 0.151 4.503 4.350 0.002 0.000 0.269 155 E C -0.838 175.712 176.600 -0.084 0.000 1.036 155 E CA -0.659 55.659 56.400 -0.135 0.000 0.876 155 E CB 0.687 30.226 29.700 -0.269 0.000 1.009 155 E HN 0.521 nan 8.360 nan 0.000 0.416 156 I N 4.943 125.493 120.570 -0.034 0.000 2.436 156 I HA 0.054 4.225 4.170 0.002 0.000 0.289 156 I C 0.386 176.509 176.117 0.009 0.000 1.083 156 I CA 0.030 61.329 61.300 -0.003 0.000 1.372 156 I CB -0.099 37.926 38.000 0.043 0.000 1.408 156 I HN 0.480 nan 8.210 nan 0.000 0.516 157 M N 5.246 124.831 119.600 -0.024 0.000 2.471 157 M HA 0.212 4.693 4.480 0.002 0.000 0.309 157 M C 0.766 177.139 176.300 0.122 0.000 1.186 157 M CA -0.728 54.551 55.300 -0.036 0.000 1.008 157 M CB 0.664 33.158 32.600 -0.177 0.000 1.551 157 M HN 0.488 nan 8.290 nan 0.000 0.477 158 D N 0.420 120.817 120.400 -0.005 0.000 2.652 158 D HA 0.011 4.653 4.640 0.002 0.000 0.247 158 D C -0.878 175.448 176.300 0.044 0.000 1.232 158 D CA 0.260 53.979 54.000 -0.467 0.000 0.863 158 D CB -0.755 39.485 40.800 -0.934 0.000 1.023 158 D HN 0.448 nan 8.370 nan 0.000 0.474 159 Y N -0.410 120.012 120.300 0.203 0.000 2.442 159 Y HA 0.294 4.846 4.550 0.002 0.000 0.330 159 Y C -2.302 173.540 175.900 -0.098 0.000 1.100 159 Y CA -2.139 56.067 58.100 0.177 0.000 1.034 159 Y CB 2.144 40.773 38.460 0.282 0.000 1.285 159 Y HN -0.289 nan 8.280 nan 0.000 0.440 160 P HA -0.175 nan 4.420 nan 0.000 0.219 160 P C 1.557 178.543 177.300 -0.524 0.000 1.146 160 P CA 1.237 63.923 63.100 -0.689 0.000 0.808 160 P CB 0.347 31.752 31.700 -0.493 0.000 0.779 161 L N -2.290 118.647 121.223 -0.476 0.000 2.201 161 L HA 0.073 4.415 4.340 0.002 0.000 0.212 161 L C 1.547 178.376 176.870 -0.069 0.000 1.105 161 L CA 1.908 56.640 54.840 -0.180 0.000 0.775 161 L CB -0.361 41.687 42.059 -0.020 0.000 0.913 161 L HN -0.098 nan 8.230 nan 0.000 0.440 162 M N -0.395 119.142 119.600 -0.105 0.000 3.181 162 M HA 0.233 4.714 4.480 0.002 0.000 0.422 162 M C 0.330 176.535 176.300 -0.158 0.000 1.481 162 M CA -0.095 55.158 55.300 -0.077 0.000 0.783 162 M CB -0.041 32.520 32.600 -0.064 0.000 1.437 162 M HN 0.269 nan 8.290 nan 0.000 0.505 163 N N -0.829 117.664 118.700 -0.345 0.000 2.370 163 N HA 0.121 4.862 4.740 0.002 0.000 0.198 163 N C -0.524 174.758 175.510 -0.380 0.000 1.156 163 N CA 0.449 53.158 53.050 -0.569 0.000 0.839 163 N CB 0.067 37.579 38.487 -1.625 0.000 0.989 163 N HN 0.342 nan 8.380 nan 0.000 0.468 164 S N -1.752 113.831 115.700 -0.194 0.000 2.638 164 S HA 0.473 4.945 4.470 0.002 0.000 0.274 164 S C 0.696 175.278 174.600 -0.030 0.000 1.157 164 S CA -0.942 57.206 58.200 -0.087 0.000 0.826 164 S CB 0.448 63.592 63.200 -0.094 0.000 1.139 164 S HN -0.070 nan 8.310 nan 0.000 0.474 165 I N 1.335 121.903 120.570 -0.004 0.000 2.226 165 I HA -0.190 3.981 4.170 0.002 0.000 0.245 165 I C 2.544 178.666 176.117 0.008 0.000 1.100 165 I CA 1.465 62.771 61.300 0.010 0.000 1.374 165 I CB -0.530 37.479 38.000 0.015 0.000 1.057 165 I HN 0.750 nan 8.210 nan 0.000 0.413 166 S N 0.754 116.449 115.700 -0.009 0.000 2.380 166 S HA -0.221 4.250 4.470 0.002 0.000 0.229 166 S C 1.950 176.543 174.600 -0.012 0.000 1.043 166 S CA 1.355 59.541 58.200 -0.023 0.000 1.038 166 S CB -0.223 62.953 63.200 -0.040 0.000 0.872 166 S HN 0.353 nan 8.310 nan 0.000 0.456 167 K N 1.619 122.019 120.400 0.000 0.000 2.025 167 K HA 0.086 4.407 4.320 0.002 0.000 0.207 167 K C 2.430 179.147 176.600 0.196 0.000 1.049 167 K CA 1.242 57.562 56.287 0.056 0.000 0.933 167 K CB -0.806 31.710 32.500 0.026 0.000 0.714 167 K HN 0.389 nan 8.250 nan 0.000 0.438 168 A N 1.859 124.782 122.820 0.171 0.000 1.902 168 A HA -0.104 4.217 4.320 0.002 0.000 0.217 168 A C 2.367 180.113 177.584 0.270 0.000 1.181 168 A CA 1.163 53.358 52.037 0.264 0.000 0.623 168 A CB -0.711 18.373 19.000 0.140 0.000 0.818 168 A HN 0.170 nan 8.150 nan 0.000 0.443 169 L N -0.650 120.638 121.223 0.109 0.000 2.079 169 L HA -0.160 4.181 4.340 0.002 0.000 0.210 169 L C 2.829 179.757 176.870 0.097 0.000 1.081 169 L CA 1.043 55.913 54.840 0.051 0.000 0.752 169 L CB -0.898 41.153 42.059 -0.013 0.000 0.896 169 L HN 0.507 nan 8.230 nan 0.000 0.433 170 G N -0.807 108.010 108.800 0.027 0.000 2.446 170 G HA2 -0.308 3.653 3.960 0.002 0.000 0.217 170 G HA3 -0.308 3.653 3.960 0.002 0.000 0.217 170 G C 1.336 176.220 174.900 -0.027 0.000 1.168 170 G CA 0.794 45.856 45.100 -0.063 0.000 0.771 170 G HN 0.279 nan 8.290 nan 0.000 0.551 171 Y N 1.249 121.589 120.300 0.067 0.000 2.181 171 Y HA -0.004 4.548 4.550 0.002 0.000 0.288 171 Y C 3.209 179.084 175.900 -0.042 0.000 1.146 171 Y CA 1.011 59.110 58.100 -0.002 0.000 1.164 171 Y CB -0.283 38.140 38.460 -0.060 0.000 0.982 171 Y HN 0.276 nan 8.280 nan 0.000 0.515 172 A N -0.324 122.674 122.820 0.297 0.000 1.883 172 A HA -0.280 4.041 4.320 0.002 0.000 0.217 172 A C 1.757 179.453 177.584 0.186 0.000 1.186 172 A CA 2.245 54.474 52.037 0.319 0.000 0.624 172 A CB -1.074 18.082 19.000 0.259 0.000 0.822 172 A HN 0.531 nan 8.150 nan 0.000 0.444 173 H N -2.711 116.400 119.070 0.068 0.000 2.353 173 H HA -0.149 4.408 4.556 0.002 0.000 0.300 173 H C 1.851 177.204 175.328 0.042 0.000 1.090 173 H CA 2.138 58.218 56.048 0.053 0.000 1.327 173 H CB -0.383 29.400 29.762 0.036 0.000 1.383 173 H HN 0.684 nan 8.280 nan 0.000 0.508 174 Y N 0.564 120.895 120.300 0.051 0.000 2.181 174 Y HA -0.167 4.385 4.550 0.002 0.000 0.288 174 Y C 1.910 177.783 175.900 -0.045 0.000 1.146 174 Y CA 1.381 59.463 58.100 -0.030 0.000 1.164 174 Y CB -0.336 38.060 38.460 -0.106 0.000 0.982 174 Y HN 0.114 nan 8.280 nan 0.000 0.515 175 L N -0.045 121.104 121.223 -0.124 0.000 2.209 175 L HA -0.101 4.240 4.340 0.002 0.000 0.207 175 L C 0.962 177.750 176.870 -0.136 0.000 1.094 175 L CA 1.068 55.781 54.840 -0.212 0.000 0.790 175 L CB -0.593 41.350 42.059 -0.194 0.000 0.932 175 L HN 0.262 nan 8.230 nan 0.000 0.447 176 N N 1.596 120.260 118.700 -0.060 0.000 2.705 176 N HA -0.250 4.492 4.740 0.002 0.000 0.255 176 N C -0.547 174.951 175.510 -0.020 0.000 1.008 176 N CA 0.352 53.373 53.050 -0.050 0.000 0.742 176 N CB -1.131 37.303 38.487 -0.089 0.000 0.906 176 N HN 0.439 nan 8.380 nan 0.000 0.541 177 N N -0.039 118.685 118.700 0.040 0.000 2.310 177 N HA 0.368 5.110 4.740 0.002 0.000 0.292 177 N C -2.143 173.393 175.510 0.043 0.000 1.049 177 N CA -1.502 51.584 53.050 0.060 0.000 0.849 177 N CB 1.771 40.329 38.487 0.119 0.000 1.532 177 N HN -0.070 nan 8.380 nan 0.000 0.479 178 P HA 0.007 nan 4.420 nan 0.000 0.226 178 P C 0.521 177.560 177.300 -0.436 0.000 1.153 178 P CA 0.880 63.776 63.100 -0.340 0.000 0.777 178 P CB 0.051 31.404 31.700 -0.579 0.000 0.794 179 W N -1.466 119.889 121.300 0.091 0.000 3.290 179 W HA 0.232 4.893 4.660 0.002 0.000 0.287 179 W C 0.543 177.149 176.519 0.145 0.000 1.288 179 W CA -0.643 56.756 57.345 0.089 0.000 1.725 179 W CB -0.284 29.218 29.460 0.070 0.000 1.103 179 W HN -0.180 nan 8.180 nan 0.000 0.670 180 F N 2.825 122.875 119.950 0.166 0.000 2.361 180 F HA 0.346 4.874 4.527 0.002 0.000 0.364 180 F C 0.297 176.173 175.800 0.127 0.000 1.120 180 F CA -0.558 57.525 58.000 0.138 0.000 1.102 180 F CB 0.302 39.372 39.000 0.115 0.000 1.183 180 F HN -0.251 nan 8.300 nan 0.000 0.476 181 Q N 4.044 123.605 119.800 -0.399 0.000 3.274 181 Q HA 0.577 4.918 4.340 0.002 0.000 0.303 181 Q C -1.631 174.113 176.000 -0.427 0.000 1.005 181 Q CA -1.014 54.642 55.803 -0.244 0.000 0.831 181 Q CB 1.908 30.603 28.738 -0.071 0.000 1.538 181 Q HN 0.602 nan 8.270 nan 0.000 0.481 182 L N 0.275 121.400 121.223 -0.163 0.000 2.386 182 L HA 0.408 4.749 4.340 0.002 0.000 0.271 182 L C -1.317 175.533 176.870 -0.033 0.000 0.993 182 L CA -0.302 54.471 54.840 -0.112 0.000 0.819 182 L CB 1.632 43.667 42.059 -0.038 0.000 1.294 182 L HN 0.526 nan 8.230 nan 0.000 0.414 183 Y N 4.786 125.005 120.300 -0.136 0.000 2.662 183 Y HA 0.397 4.948 4.550 0.002 0.000 0.358 183 Y C -2.267 173.559 175.900 -0.122 0.000 1.041 183 Y CA -2.290 55.731 58.100 -0.132 0.000 1.184 183 Y CB 1.299 39.659 38.460 -0.167 0.000 1.114 183 Y HN 0.404 nan 8.280 nan 0.000 0.650 184 P HA -0.002 nan 4.420 nan 0.000 0.276 184 P C -0.800 176.612 177.300 0.186 0.000 1.230 184 P CA 0.206 63.372 63.100 0.109 0.000 0.776 184 P CB 1.321 33.046 31.700 0.040 0.000 0.888 185 D N 3.139 123.635 120.400 0.161 0.000 2.317 185 D HA 0.111 4.753 4.640 0.002 0.000 0.234 185 D C 1.423 177.837 176.300 0.190 0.000 1.112 185 D CA -0.556 53.582 54.000 0.231 0.000 0.840 185 D CB 0.766 41.695 40.800 0.214 0.000 1.078 185 D HN 0.296 nan 8.370 nan 0.000 0.486 186 I N 1.491 122.176 120.570 0.191 0.000 2.676 186 I HA 0.120 4.291 4.170 0.002 0.000 0.259 186 I C 1.825 177.977 176.117 0.059 0.000 1.194 186 I CA 0.406 61.764 61.300 0.096 0.000 1.473 186 I CB -0.190 37.834 38.000 0.040 0.000 1.096 186 I HN 0.328 nan 8.210 nan 0.000 0.443 187 G N 2.297 111.169 108.800 0.120 0.000 2.511 187 G HA2 -0.266 3.695 3.960 0.002 0.000 0.216 187 G HA3 -0.266 3.695 3.960 0.002 0.000 0.216 187 G C 1.330 176.330 174.900 0.166 0.000 1.218 187 G CA 1.079 46.248 45.100 0.114 0.000 0.788 187 G HN 0.396 nan 8.290 nan 0.000 0.560 188 N N 0.330 119.177 118.700 0.245 0.000 2.223 188 N HA -0.073 4.669 4.740 0.002 0.000 0.185 188 N C 1.952 177.714 175.510 0.421 0.000 1.016 188 N CA 0.642 53.912 53.050 0.366 0.000 0.863 188 N CB -0.429 38.249 38.487 0.318 0.000 0.983 188 N HN 0.251 nan 8.380 nan 0.000 0.429 189 L N 0.638 122.023 121.223 0.269 0.000 2.201 189 L HA 0.051 4.392 4.340 0.002 0.000 0.212 189 L C 1.606 178.606 176.870 0.217 0.000 1.105 189 L CA 1.341 56.320 54.840 0.231 0.000 0.775 189 L CB -0.350 41.784 42.059 0.125 0.000 0.913 189 L HN -0.016 nan 8.230 nan 0.000 0.440 190 S N -0.916 114.873 115.700 0.148 0.000 2.503 190 S HA 0.217 4.688 4.470 0.002 0.000 0.217 190 S C 1.715 176.345 174.600 0.050 0.000 0.999 190 S CA 0.465 58.706 58.200 0.068 0.000 0.914 190 S CB 0.044 63.229 63.200 -0.025 0.000 0.782 190 S HN 0.494 nan 8.310 nan 0.000 0.520 191 A N 0.159 123.011 122.820 0.054 0.000 2.276 191 A HA 0.305 4.626 4.320 0.002 0.000 0.212 191 A C 0.262 177.628 177.584 -0.363 0.000 1.230 191 A CA -0.118 51.797 52.037 -0.203 0.000 0.844 191 A CB -0.295 18.508 19.000 -0.328 0.000 0.860 191 A HN 0.515 nan 8.150 nan 0.000 0.486 192 W N -1.356 119.983 121.300 0.064 0.000 2.987 192 W HA 0.437 5.098 4.660 0.002 0.000 0.585 192 W C -0.267 176.264 176.519 0.020 0.000 1.338 192 W CA -0.437 56.944 57.345 0.059 0.000 0.939 192 W CB 0.384 29.895 29.460 0.086 0.000 3.083 192 W HN -0.049 nan 8.180 nan 0.000 0.720 193 D N 0.943 121.540 120.400 0.329 0.000 2.894 193 D HA 0.165 4.806 4.640 0.002 0.000 0.273 193 D C -0.624 175.752 176.300 0.126 0.000 1.328 193 D CA 0.043 54.142 54.000 0.165 0.000 0.845 193 D CB -0.508 40.368 40.800 0.127 0.000 1.072 193 D HN 0.095 nan 8.370 nan 0.000 0.484 194 N N 0.854 119.642 118.700 0.145 0.000 2.515 194 N HA 0.040 4.782 4.740 0.002 0.000 0.279 194 N C -0.039 175.507 175.510 0.060 0.000 1.164 194 N CA -0.177 52.926 53.050 0.089 0.000 0.982 194 N CB 1.295 39.842 38.487 0.100 0.000 1.170 194 N HN -0.017 nan 8.380 nan 0.000 0.474 195 D N 1.679 122.102 120.400 0.038 0.000 2.453 195 D HA 0.096 4.738 4.640 0.002 0.000 0.223 195 D C 1.061 177.377 176.300 0.027 0.000 1.183 195 D CA -0.331 53.686 54.000 0.028 0.000 0.933 195 D CB 0.258 41.070 40.800 0.020 0.000 1.038 195 D HN 0.128 nan 8.370 nan 0.000 0.513 196 V N 3.651 123.582 119.914 0.028 0.000 2.252 196 V HA -0.282 3.839 4.120 0.002 0.000 0.249 196 V C 2.328 178.432 176.094 0.017 0.000 1.056 196 V CA 1.540 63.854 62.300 0.024 0.000 1.022 196 V CB -0.368 31.460 31.823 0.010 0.000 0.641 196 V HN 0.528 nan 8.190 nan 0.000 0.445 197 Q N -1.083 118.725 119.800 0.014 0.000 2.167 197 Q HA -0.112 4.230 4.340 0.002 0.000 0.202 197 Q C 2.077 178.091 176.000 0.024 0.000 0.970 197 Q CA 1.344 57.158 55.803 0.018 0.000 0.855 197 Q CB -0.565 28.184 28.738 0.018 0.000 0.911 197 Q HN 0.590 nan 8.270 nan 0.000 0.438 198 M N 0.657 120.270 119.600 0.022 0.000 2.099 198 M HA -0.157 4.324 4.480 0.002 0.000 0.262 198 M C 1.509 177.823 176.300 0.023 0.000 1.067 198 M CA 1.498 56.811 55.300 0.022 0.000 1.124 198 M CB -0.061 32.550 32.600 0.018 0.000 1.353 198 M HN 0.081 nan 8.290 nan 0.000 0.410 199 E N 0.625 120.837 120.200 0.022 0.000 2.058 199 E HA -0.214 4.137 4.350 0.002 0.000 0.194 199 E C 2.111 178.725 176.600 0.023 0.000 0.997 199 E CA 1.436 57.849 56.400 0.021 0.000 0.801 199 E CB -0.620 29.092 29.700 0.021 0.000 0.746 199 E HN 0.565 nan 8.360 nan 0.000 0.450 200 L N 0.625 121.861 121.223 0.021 0.000 2.093 200 L HA -0.204 4.137 4.340 0.002 0.000 0.208 200 L C 2.698 179.584 176.870 0.026 0.000 1.085 200 L CA 1.119 55.968 54.840 0.015 0.000 0.755 200 L CB -0.348 41.720 42.059 0.015 0.000 0.904 200 L HN 0.117 nan 8.230 nan 0.000 0.435 201 Q N -0.326 119.496 119.800 0.036 0.000 2.079 201 Q HA -0.178 4.163 4.340 0.002 0.000 0.200 201 Q C 2.472 178.503 176.000 0.051 0.000 0.974 201 Q CA 1.564 57.395 55.803 0.045 0.000 0.840 201 Q CB -0.252 28.512 28.738 0.043 0.000 0.898 201 Q HN 0.554 nan 8.270 nan 0.000 0.430 202 A N 0.499 123.347 122.820 0.046 0.000 1.940 202 A HA -0.133 4.188 4.320 0.002 0.000 0.219 202 A C 2.073 179.709 177.584 0.087 0.000 1.176 202 A CA 1.724 53.795 52.037 0.057 0.000 0.631 202 A CB -0.811 18.213 19.000 0.039 0.000 0.814 202 A HN 0.482 nan 8.150 nan 0.000 0.446 203 G N -1.264 107.583 108.800 0.077 0.000 3.042 203 G HA2 0.172 4.133 3.960 0.002 0.000 0.212 203 G HA3 0.172 4.133 3.960 0.002 0.000 0.212 203 G C 1.192 176.172 174.900 0.133 0.000 1.166 203 G CA 0.290 45.458 45.100 0.112 0.000 0.767 203 G HN 0.296 nan 8.290 nan 0.000 0.546 204 I N 2.281 122.906 120.570 0.091 0.000 2.151 204 I HA -0.136 4.036 4.170 0.002 0.000 0.243 204 I C 2.590 178.744 176.117 0.063 0.000 1.080 204 I CA 1.634 62.977 61.300 0.071 0.000 1.339 204 I CB -0.926 37.116 38.000 0.071 0.000 1.039 204 I HN 0.224 nan 8.210 nan 0.000 0.409 205 G N -1.188 107.629 108.800 0.028 0.000 2.882 205 G HA2 -0.157 3.804 3.960 0.002 0.000 0.206 205 G HA3 -0.157 3.804 3.960 0.002 0.000 0.206 205 G C 1.227 175.990 174.900 -0.230 0.000 1.155 205 G CA 0.107 45.154 45.100 -0.088 0.000 0.800 205 G HN 0.519 nan 8.290 nan 0.000 0.524 206 H N -0.833 118.240 119.070 0.005 0.000 3.170 206 H HA 0.256 4.813 4.556 0.002 0.000 0.264 206 H C 0.420 175.724 175.328 -0.039 0.000 1.113 206 H CA -0.383 55.656 56.048 -0.014 0.000 1.194 206 H CB 1.128 30.895 29.762 0.009 0.000 1.553 206 H HN 0.258 nan 8.280 nan 0.000 0.538 207 I N 3.014 123.626 120.570 0.070 0.000 2.337 207 I HA -0.041 4.130 4.170 0.002 0.000 0.291 207 I C 1.622 177.754 176.117 0.024 0.000 1.046 207 I CA -0.127 61.166 61.300 -0.013 0.000 1.324 207 I CB 1.440 39.360 38.000 -0.133 0.000 1.409 207 I HN -0.057 nan 8.210 nan 0.000 0.494 208 V N 3.242 123.118 119.914 -0.063 0.000 3.565 208 V HA 0.576 4.697 4.120 0.002 0.000 0.260 208 V C 0.677 176.673 176.094 -0.163 0.000 1.231 208 V CA 0.484 62.737 62.300 -0.078 0.000 1.100 208 V CB -0.073 31.685 31.823 -0.108 0.000 0.807 208 V HN 0.724 nan 8.190 nan 0.000 0.454 209 A N -0.671 121.932 122.820 -0.361 0.000 2.601 209 A HA 0.797 5.118 4.320 0.002 0.000 0.291 209 A C -1.401 175.872 177.584 -0.518 0.000 1.075 209 A CA -0.286 51.425 52.037 -0.543 0.000 0.671 209 A CB 1.907 20.233 19.000 -1.123 0.000 1.277 209 A HN 0.560 nan 8.150 nan 0.000 0.417 210 V N 1.717 121.514 119.914 -0.196 0.000 2.524 210 V HA 0.352 4.473 4.120 0.002 0.000 0.297 210 V C -0.521 175.879 176.094 0.510 0.000 1.035 210 V CA -0.391 61.961 62.300 0.087 0.000 0.867 210 V CB 1.480 33.233 31.823 -0.116 0.000 1.004 210 V HN 0.928 nan 8.190 nan 0.000 0.426 211 H N 2.728 122.085 119.070 0.479 0.000 2.646 211 H HA 0.481 5.038 4.556 0.002 0.000 0.325 211 H C -0.717 174.837 175.328 0.377 0.000 1.075 211 H CA -0.398 55.881 56.048 0.385 0.000 1.421 211 H CB 1.772 31.665 29.762 0.217 0.000 1.461 211 H HN 0.416 nan 8.280 nan 0.000 0.525 212 V N 5.782 125.989 119.914 0.489 0.000 2.378 212 V HA 0.270 4.392 4.120 0.002 0.000 0.288 212 V C -0.125 176.331 176.094 0.604 0.000 1.016 212 V CA -0.416 62.244 62.300 0.600 0.000 0.840 212 V CB 1.085 33.319 31.823 0.686 0.000 0.994 212 V HN 0.824 nan 8.190 nan 0.000 0.431 213 K N 2.437 123.211 120.400 0.623 0.000 2.499 213 K HA 0.687 5.008 4.320 0.002 0.000 0.284 213 K C -1.873 174.961 176.600 0.391 0.000 1.039 213 K CA -1.032 55.490 56.287 0.393 0.000 0.873 213 K CB 2.021 34.601 32.500 0.133 0.000 1.545 213 K HN 0.329 nan 8.250 nan 0.000 0.402 214 D N 0.638 121.064 120.400 0.043 0.000 2.498 214 D HA 0.506 5.148 4.640 0.002 0.000 0.247 214 D C -1.256 175.047 176.300 0.006 0.000 1.070 214 D CA 0.035 54.103 54.000 0.114 0.000 0.842 214 D CB 2.210 43.076 40.800 0.109 0.000 1.361 214 D HN 0.694 nan 8.370 nan 0.000 0.484 215 T N -0.697 113.855 114.554 -0.003 0.000 2.831 215 T HA 0.748 5.099 4.350 0.002 0.000 0.287 215 T C -0.380 174.256 174.700 -0.108 0.000 1.070 215 T CA -0.868 61.197 62.100 -0.058 0.000 1.010 215 T CB 2.060 70.904 68.868 -0.039 0.000 1.264 215 T HN 0.245 nan 8.240 nan 0.000 0.532 216 K N 0.195 120.480 120.400 -0.192 0.000 2.444 216 K HA 0.571 4.892 4.320 0.002 0.000 0.252 216 K C -3.067 173.347 176.600 -0.309 0.000 0.993 216 K CA -2.557 53.611 56.287 -0.199 0.000 0.847 216 K CB 1.866 34.268 32.500 -0.164 0.000 1.340 216 K HN 0.314 nan 8.250 nan 0.000 0.446 217 P HA -0.032 nan 4.420 nan 0.000 0.259 217 P C 0.407 177.473 177.300 -0.389 0.000 1.211 217 P CA 1.108 64.029 63.100 -0.297 0.000 0.810 217 P CB 0.114 31.709 31.700 -0.176 0.000 0.815 218 G N 2.040 110.454 108.800 -0.643 0.000 2.345 218 G HA2 -0.214 3.747 3.960 0.002 0.000 0.218 218 G HA3 -0.214 3.747 3.960 0.002 0.000 0.218 218 G C -0.022 174.340 174.900 -0.896 0.000 1.058 218 G CA -0.242 44.453 45.100 -0.675 0.000 0.632 218 G HN 0.484 nan 8.290 nan 0.000 0.508 219 V N 2.295 121.785 119.914 -0.706 0.000 2.432 219 V HA 0.647 4.769 4.120 0.002 0.000 0.275 219 V C 0.895 176.624 176.094 -0.608 0.000 1.043 219 V CA -0.001 61.987 62.300 -0.520 0.000 0.925 219 V CB 1.102 32.761 31.823 -0.273 0.000 0.985 219 V HN 0.256 nan 8.190 nan 0.000 0.466 220 F N 1.996 121.881 119.950 -0.108 0.000 2.602 220 F HA 0.343 4.871 4.527 0.002 0.000 0.284 220 F C 1.191 176.961 175.800 -0.049 0.000 1.111 220 F CA 0.055 58.014 58.000 -0.070 0.000 1.405 220 F CB 0.316 39.301 39.000 -0.026 0.000 1.121 220 F HN 0.279 nan 8.300 nan 0.000 0.603 221 K N 1.251 121.685 120.400 0.057 0.000 2.208 221 K HA 0.224 4.545 4.320 0.002 0.000 0.247 221 K C -0.334 176.184 176.600 -0.137 0.000 0.953 221 K CA -0.827 55.407 56.287 -0.088 0.000 0.837 221 K CB 1.011 33.347 32.500 -0.273 0.000 1.131 221 K HN 0.105 nan 8.250 nan 0.000 0.431 222 N N 0.141 118.762 118.700 -0.130 0.000 2.777 222 N HA -0.196 4.546 4.740 0.002 0.000 0.290 222 N C -0.876 174.591 175.510 -0.072 0.000 1.040 222 N CA 0.025 53.055 53.050 -0.033 0.000 0.819 222 N CB -1.269 37.192 38.487 -0.043 0.000 0.952 222 N HN 0.074 nan 8.380 nan 0.000 0.584 223 V N 1.267 121.128 119.914 -0.088 0.000 2.398 223 V HA 0.352 4.473 4.120 0.002 0.000 0.286 223 V C -1.653 174.330 176.094 -0.186 0.000 1.026 223 V CA -1.600 60.633 62.300 -0.112 0.000 0.868 223 V CB 1.556 33.321 31.823 -0.096 0.000 0.982 223 V HN 0.305 nan 8.190 nan 0.000 0.443 224 P HA 0.080 nan 4.420 nan 0.000 0.268 224 P C -0.426 176.680 177.300 -0.324 0.000 1.208 224 P CA -0.202 62.761 63.100 -0.227 0.000 0.777 224 P CB 0.236 31.854 31.700 -0.136 0.000 0.875 225 F N 1.509 121.229 119.950 -0.384 0.000 2.557 225 F HA 0.276 4.804 4.527 0.002 0.000 0.384 225 F C 1.886 177.098 175.800 -0.980 0.000 1.057 225 F CA 2.100 59.624 58.000 -0.793 0.000 1.169 225 F CB -0.773 37.489 39.000 -1.229 0.000 1.070 225 F HN 0.646 nan 8.300 nan 0.000 0.554 226 G N 2.550 111.176 108.800 -0.289 0.000 2.218 226 G HA2 -0.262 3.700 3.960 0.002 0.000 0.216 226 G HA3 -0.262 3.700 3.960 0.002 0.000 0.216 226 G C 0.918 175.896 174.900 0.131 0.000 0.994 226 G CA 0.059 45.223 45.100 0.106 0.000 0.637 226 G HN 0.580 nan 8.290 nan 0.000 0.505 227 E N 0.501 120.717 120.200 0.026 0.000 2.474 227 E HA 0.353 4.704 4.350 0.002 0.000 0.195 227 E C 1.676 178.290 176.600 0.024 0.000 1.039 227 E CA 0.253 56.664 56.400 0.019 0.000 0.881 227 E CB 0.587 30.269 29.700 -0.029 0.000 0.970 227 E HN 0.534 nan 8.360 nan 0.000 0.486 228 G N 0.511 109.345 108.800 0.056 0.000 2.702 228 G HA2 0.232 4.193 3.960 0.002 0.000 0.254 228 G HA3 0.232 4.193 3.960 0.002 0.000 0.254 228 G C 0.784 175.710 174.900 0.044 0.000 1.380 228 G CA -0.197 44.919 45.100 0.028 0.000 1.042 228 G HN 0.080 nan 8.290 nan 0.000 0.557 229 V N -2.048 117.863 119.914 -0.005 0.000 3.647 229 V HA 0.271 4.393 4.120 0.002 0.000 0.279 229 V C 0.550 176.616 176.094 -0.047 0.000 1.314 229 V CA -0.331 61.960 62.300 -0.015 0.000 1.125 229 V CB -0.299 31.499 31.823 -0.041 0.000 0.907 229 V HN 0.218 nan 8.190 nan 0.000 0.434 230 V N 2.471 122.326 119.914 -0.099 0.000 2.521 230 V HA 0.188 4.309 4.120 0.002 0.000 0.286 230 V C 0.403 176.318 176.094 -0.299 0.000 1.034 230 V CA 0.337 62.435 62.300 -0.337 0.000 1.045 230 V CB 0.865 32.235 31.823 -0.755 0.000 0.974 230 V HN 0.474 nan 8.190 nan 0.000 0.480 231 D N 4.284 124.533 120.400 -0.251 0.000 2.524 231 D HA 0.222 4.863 4.640 0.002 0.000 0.222 231 D C 0.764 176.951 176.300 -0.188 0.000 1.142 231 D CA -0.216 53.720 54.000 -0.106 0.000 0.973 231 D CB 0.259 41.027 40.800 -0.052 0.000 1.025 231 D HN 0.395 nan 8.370 nan 0.000 0.519 232 F N 1.340 121.244 119.950 -0.077 0.000 2.095 232 F HA -0.140 4.388 4.527 0.002 0.000 0.298 232 F C 2.259 177.810 175.800 -0.415 0.000 1.104 232 F CA 1.059 58.851 58.000 -0.347 0.000 1.232 232 F CB -0.127 38.795 39.000 -0.130 0.000 0.987 232 F HN 0.310 nan 8.300 nan 0.000 0.475 233 E N -0.255 119.997 120.200 0.087 0.000 2.118 233 E HA -0.256 4.095 4.350 0.002 0.000 0.195 233 E C 2.180 178.827 176.600 0.078 0.000 0.992 233 E CA 1.319 57.793 56.400 0.123 0.000 0.804 233 E CB -0.182 29.569 29.700 0.085 0.000 0.741 233 E HN 0.253 nan 8.360 nan 0.000 0.458 234 R N 0.190 120.698 120.500 0.014 0.000 2.073 234 R HA -0.068 4.274 4.340 0.002 0.000 0.229 234 R C 2.201 178.504 176.300 0.004 0.000 1.120 234 R CA 1.399 57.508 56.100 0.014 0.000 0.967 234 R CB -0.495 29.805 30.300 0.000 0.000 0.862 234 R HN 0.181 nan 8.270 nan 0.000 0.436 235 C N 0.303 119.549 119.300 -0.090 0.000 2.413 235 C HA -0.097 4.364 4.460 0.002 0.000 0.276 235 C C 2.327 177.358 174.990 0.069 0.000 1.236 235 C CA 0.581 59.544 59.018 -0.091 0.000 1.735 235 C CB -1.148 26.434 27.740 -0.263 0.000 2.031 235 C HN 0.467 nan 8.230 nan 0.000 0.474 236 F N 0.989 121.021 119.950 0.136 0.000 2.234 236 F HA -0.070 4.459 4.527 0.002 0.000 0.299 236 F C 2.370 178.238 175.800 0.113 0.000 1.087 236 F CA 1.441 59.518 58.000 0.128 0.000 1.340 236 F CB -1.165 37.865 39.000 0.049 0.000 1.031 236 F HN 0.391 nan 8.300 nan 0.000 0.500 237 E N 0.047 120.393 120.200 0.244 0.000 2.028 237 E HA -0.166 4.186 4.350 0.002 0.000 0.191 237 E C 2.054 178.740 176.600 0.144 0.000 0.988 237 E CA 1.880 58.376 56.400 0.160 0.000 0.799 237 E CB -0.080 29.684 29.700 0.107 0.000 0.755 237 E HN 0.259 nan 8.360 nan 0.000 0.447 238 T N 1.559 116.187 114.554 0.124 0.000 2.665 238 T HA -0.207 4.145 4.350 0.002 0.000 0.268 238 T C 1.892 176.677 174.700 0.141 0.000 1.035 238 T CA 1.512 63.676 62.100 0.107 0.000 1.151 238 T CB -0.273 68.641 68.868 0.075 0.000 0.862 238 T HN 0.137 nan 8.240 nan 0.000 0.438 239 L N 0.242 121.587 121.223 0.203 0.000 2.044 239 L HA -0.035 4.306 4.340 0.002 0.000 0.205 239 L C 2.667 179.715 176.870 0.297 0.000 1.075 239 L CA 1.053 56.051 54.840 0.262 0.000 0.747 239 L CB -0.434 41.838 42.059 0.354 0.000 0.903 239 L HN 0.104 nan 8.230 nan 0.000 0.435 240 K N 0.114 120.682 120.400 0.280 0.000 2.044 240 K HA -0.207 4.114 4.320 0.002 0.000 0.210 240 K C 2.171 178.857 176.600 0.143 0.000 1.049 240 K CA 1.633 58.041 56.287 0.203 0.000 0.927 240 K CB -0.210 32.386 32.500 0.160 0.000 0.713 240 K HN 0.201 nan 8.250 nan 0.000 0.443 241 Q N -0.287 119.588 119.800 0.125 0.000 2.230 241 Q HA 0.012 4.353 4.340 0.002 0.000 0.202 241 Q C 1.921 177.973 176.000 0.087 0.000 0.963 241 Q CA 1.262 57.119 55.803 0.090 0.000 0.866 241 Q CB 0.100 28.884 28.738 0.077 0.000 0.931 241 Q HN 0.258 nan 8.270 nan 0.000 0.452 242 S N -0.760 115.004 115.700 0.108 0.000 2.527 242 S HA 0.169 4.640 4.470 0.002 0.000 0.222 242 S C 1.214 175.876 174.600 0.103 0.000 0.985 242 S CA 0.673 58.932 58.200 0.098 0.000 0.921 242 S CB 0.456 63.717 63.200 0.102 0.000 0.772 242 S HN 0.603 nan 8.310 nan 0.000 0.529 243 G N 0.847 109.718 108.800 0.119 0.000 2.134 243 G HA2 -0.270 3.692 3.960 0.002 0.000 0.209 243 G HA3 -0.270 3.692 3.960 0.002 0.000 0.209 243 G C -0.179 174.796 174.900 0.125 0.000 0.993 243 G CA -0.374 44.783 45.100 0.095 0.000 0.669 243 G HN 0.488 nan 8.290 nan 0.000 0.519 244 Y N 0.422 120.752 120.300 0.050 0.000 2.496 244 Y HA 0.460 5.012 4.550 0.002 0.000 0.334 244 Y C 1.080 177.008 175.900 0.047 0.000 1.080 244 Y CA -0.142 57.981 58.100 0.038 0.000 1.355 244 Y CB 0.705 39.200 38.460 0.057 0.000 1.193 244 Y HN 0.164 nan 8.280 nan 0.000 0.523 245 C N 5.409 124.349 119.300 -0.601 0.000 3.115 245 C HA 0.447 4.908 4.460 0.002 0.000 0.277 245 C C 1.205 175.818 174.990 -0.628 0.000 1.460 245 C CA -0.030 58.708 59.018 -0.467 0.000 1.789 245 C CB -1.040 26.569 27.740 -0.218 0.000 2.674 245 C HN 1.086 nan 8.230 nan 0.000 0.582 246 G N 1.819 109.815 108.800 -1.340 0.000 2.537 246 G HA2 0.562 4.523 3.960 0.002 0.000 0.297 246 G HA3 0.562 4.523 3.960 0.002 0.000 0.297 246 G C -2.595 172.077 174.900 -0.380 0.000 1.310 246 G CA -0.653 43.992 45.100 -0.758 0.000 1.027 246 G HN 0.095 nan 8.290 nan 0.000 0.505 247 P HA 0.215 nan 4.420 nan 0.000 0.274 247 P C -1.578 175.822 177.300 0.168 0.000 1.237 247 P CA -0.033 63.164 63.100 0.162 0.000 0.793 247 P CB 0.697 32.456 31.700 0.099 0.000 0.977 248 Y N 0.282 120.837 120.300 0.425 0.000 2.376 248 Y HA 0.386 4.937 4.550 0.002 0.000 0.340 248 Y C 0.283 176.423 175.900 0.401 0.000 0.965 248 Y CA -0.984 57.360 58.100 0.406 0.000 1.078 248 Y CB 1.990 40.632 38.460 0.303 0.000 1.193 248 Y HN 0.144 nan 8.280 nan 0.000 0.452 249 L N 5.828 127.384 121.223 0.554 0.000 2.298 249 L HA 0.530 4.871 4.340 0.002 0.000 0.284 249 L C -0.845 176.150 176.870 0.209 0.000 1.013 249 L CA -0.555 54.498 54.840 0.355 0.000 0.824 249 L CB 0.743 43.135 42.059 0.554 0.000 1.221 249 L HN 0.703 nan 8.230 nan 0.000 0.418 250 I N 4.622 125.240 120.570 0.079 0.000 2.436 250 I HA 0.116 4.287 4.170 0.002 0.000 0.289 250 I C 0.551 176.621 176.117 -0.078 0.000 1.083 250 I CA 0.109 61.464 61.300 0.092 0.000 1.372 250 I CB 0.844 38.899 38.000 0.093 0.000 1.408 250 I HN 0.604 nan 8.210 nan 0.000 0.516 251 E N 8.234 128.366 120.200 -0.113 0.000 2.115 251 E HA 0.569 4.920 4.350 0.002 0.000 0.282 251 E C -0.984 175.337 176.600 -0.465 0.000 0.987 251 E CA -0.408 55.688 56.400 -0.507 0.000 0.797 251 E CB 0.891 30.183 29.700 -0.679 0.000 1.086 251 E HN 0.517 nan 8.360 nan 0.000 0.397 252 M N 2.920 122.141 119.600 -0.631 0.000 2.569 252 M HA 0.310 4.791 4.480 0.002 0.000 0.279 252 M C -0.784 175.206 176.300 -0.516 0.000 1.253 252 M CA -0.692 54.383 55.300 -0.373 0.000 0.867 252 M CB 1.882 34.453 32.600 -0.049 0.000 1.727 252 M HN 0.610 nan 8.290 nan 0.000 0.467 253 W N -0.094 121.244 121.300 0.062 0.000 2.653 253 W HA 0.179 4.840 4.660 0.002 0.000 0.391 253 W C 0.942 177.481 176.519 0.032 0.000 0.962 253 W CA -0.047 57.337 57.345 0.065 0.000 1.900 253 W CB 0.326 29.819 29.460 0.053 0.000 1.176 253 W HN 0.759 nan 8.180 nan 0.000 0.582 254 S N 1.007 116.800 115.700 0.156 0.000 2.465 254 S HA -0.409 4.062 4.470 0.002 0.000 0.263 254 S C 1.514 176.160 174.600 0.075 0.000 1.135 254 S CA 2.293 60.550 58.200 0.095 0.000 1.118 254 S CB -0.732 62.502 63.200 0.057 0.000 0.994 254 S HN 0.498 nan 8.310 nan 0.000 0.455 255 E N 1.470 121.707 120.200 0.061 0.000 2.312 255 E HA -0.213 4.138 4.350 0.002 0.000 0.209 255 E C -0.394 176.244 176.600 0.063 0.000 1.047 255 E CA 1.469 57.896 56.400 0.045 0.000 0.840 255 E CB -0.093 29.631 29.700 0.040 0.000 0.738 255 E HN 0.610 nan 8.360 nan 0.000 0.478 256 T N -0.469 114.145 114.554 0.100 0.000 2.881 256 T HA 0.642 4.993 4.350 0.002 0.000 0.291 256 T C -1.046 173.701 174.700 0.078 0.000 0.990 256 T CA -0.103 62.044 62.100 0.077 0.000 0.976 256 T CB 1.838 70.744 68.868 0.063 0.000 0.970 256 T HN 0.310 nan 8.240 nan 0.000 0.438 257 A N 2.326 125.176 122.820 0.051 0.000 2.207 257 A HA 0.384 4.705 4.320 0.002 0.000 0.393 257 A C 0.358 177.964 177.584 0.036 0.000 0.655 257 A CA 0.287 52.349 52.037 0.043 0.000 1.467 257 A CB -1.828 17.205 19.000 0.055 0.000 2.042 257 A HN 1.015 nan 8.150 nan 0.000 0.733 258 E N 0.228 120.444 120.200 0.026 0.000 3.388 258 E HA -0.241 4.111 4.350 0.002 0.000 0.343 258 E C -0.093 176.519 176.600 0.021 0.000 1.358 258 E CA 2.488 58.901 56.400 0.021 0.000 1.559 258 E CB -0.904 28.808 29.700 0.020 0.000 1.639 258 E HN 1.348 nan 8.360 nan 0.000 0.432 259 D N 0.881 121.295 120.400 0.024 0.000 2.462 259 D HA 0.300 4.941 4.640 0.002 0.000 0.249 259 D C -1.936 174.382 176.300 0.030 0.000 1.117 259 D CA -1.563 52.451 54.000 0.023 0.000 0.900 259 D CB 1.121 41.934 40.800 0.021 0.000 1.039 259 D HN 0.009 nan 8.370 nan 0.000 0.516 260 P HA -0.220 nan 4.420 nan 0.000 0.216 260 P C 1.173 178.496 177.300 0.040 0.000 1.157 260 P CA 1.366 64.486 63.100 0.034 0.000 0.880 260 P CB 0.250 31.963 31.700 0.022 0.000 0.791 261 A N 0.352 123.193 122.820 0.034 0.000 1.902 261 A HA -0.080 4.241 4.320 0.002 0.000 0.217 261 A C 2.496 180.111 177.584 0.052 0.000 1.181 261 A CA 2.423 54.487 52.037 0.045 0.000 0.623 261 A CB -1.554 17.466 19.000 0.033 0.000 0.818 261 A HN 0.249 nan 8.150 nan 0.000 0.443 262 A N -0.700 122.145 122.820 0.040 0.000 2.014 262 A HA -0.071 4.251 4.320 0.002 0.000 0.218 262 A C 1.913 179.525 177.584 0.048 0.000 1.163 262 A CA 1.426 53.486 52.037 0.038 0.000 0.652 262 A CB -0.310 18.707 19.000 0.029 0.000 0.808 262 A HN 0.480 nan 8.150 nan 0.000 0.449 263 E N 0.001 120.233 120.200 0.054 0.000 2.107 263 E HA -0.125 4.226 4.350 0.002 0.000 0.191 263 E C 2.276 178.931 176.600 0.091 0.000 0.982 263 E CA 1.643 58.081 56.400 0.065 0.000 0.809 263 E CB -0.575 29.163 29.700 0.063 0.000 0.756 263 E HN 0.644 nan 8.360 nan 0.000 0.459 264 V N -1.048 118.929 119.914 0.105 0.000 2.667 264 V HA 0.080 4.201 4.120 0.002 0.000 0.252 264 V C 2.230 178.431 176.094 0.179 0.000 1.065 264 V CA 1.453 63.851 62.300 0.163 0.000 1.083 264 V CB -0.536 31.393 31.823 0.177 0.000 0.692 264 V HN 0.110 nan 8.190 nan 0.000 0.468 265 A N 0.204 123.088 122.820 0.106 0.000 1.929 265 A HA -0.041 4.281 4.320 0.002 0.000 0.216 265 A C 2.344 179.947 177.584 0.032 0.000 1.176 265 A CA 1.663 53.725 52.037 0.041 0.000 0.628 265 A CB -0.468 18.544 19.000 0.019 0.000 0.816 265 A HN 0.540 nan 8.150 nan 0.000 0.444 266 K N -0.374 120.059 120.400 0.054 0.000 2.025 266 K HA -0.053 4.268 4.320 0.002 0.000 0.207 266 K C 2.265 178.915 176.600 0.085 0.000 1.049 266 K CA 1.151 57.477 56.287 0.065 0.000 0.933 266 K CB -0.262 32.275 32.500 0.061 0.000 0.714 266 K HN 0.424 nan 8.250 nan 0.000 0.438 267 A N 1.539 124.404 122.820 0.075 0.000 2.014 267 A HA -0.143 4.179 4.320 0.002 0.000 0.218 267 A C 2.058 179.622 177.584 -0.033 0.000 1.163 267 A CA 1.008 53.052 52.037 0.012 0.000 0.652 267 A CB -0.381 18.683 19.000 0.108 0.000 0.808 267 A HN 0.221 nan 8.150 nan 0.000 0.449 268 R N -0.016 120.509 120.500 0.042 0.000 2.073 268 R HA -0.163 4.178 4.340 0.002 0.000 0.234 268 R C 1.043 177.296 176.300 -0.078 0.000 1.134 268 R CA 1.958 58.047 56.100 -0.018 0.000 0.952 268 R CB -0.383 29.828 30.300 -0.148 0.000 0.850 268 R HN 0.409 nan 8.270 nan 0.000 0.433 269 D N -0.682 119.690 120.400 -0.046 0.000 2.224 269 D HA -0.160 4.482 4.640 0.002 0.000 0.205 269 D C 1.468 177.748 176.300 -0.033 0.000 0.965 269 D CA 0.763 54.731 54.000 -0.054 0.000 0.852 269 D CB -0.378 40.403 40.800 -0.032 0.000 0.947 269 D HN 0.361 nan 8.370 nan 0.000 0.494 270 W N 1.457 122.655 121.300 -0.171 0.000 2.381 270 W HA -0.184 4.477 4.660 0.002 0.000 0.301 270 W C 2.127 178.490 176.519 -0.261 0.000 1.205 270 W CA 1.074 58.301 57.345 -0.196 0.000 1.285 270 W CB -0.159 29.173 29.460 -0.212 0.000 1.133 270 W HN -0.260 nan 8.180 nan 0.000 0.521 271 V N 0.993 120.884 119.914 -0.038 0.000 2.358 271 V HA -0.306 3.815 4.120 0.002 0.000 0.246 271 V C 2.174 178.135 176.094 -0.221 0.000 1.047 271 V CA 2.269 64.487 62.300 -0.135 0.000 1.035 271 V CB -0.840 30.889 31.823 -0.157 0.000 0.658 271 V HN 0.127 nan 8.190 nan 0.000 0.452 272 K N 0.293 120.564 120.400 -0.215 0.000 2.147 272 K HA -0.090 4.232 4.320 0.002 0.000 0.205 272 K C 2.278 178.742 176.600 -0.227 0.000 1.049 272 K CA 1.347 57.493 56.287 -0.234 0.000 0.936 272 K CB -0.377 32.011 32.500 -0.186 0.000 0.722 272 K HN 0.479 nan 8.250 nan 0.000 0.446 273 A N 1.410 124.085 122.820 -0.242 0.000 1.902 273 A HA -0.160 4.161 4.320 0.002 0.000 0.217 273 A C 2.085 179.516 177.584 -0.255 0.000 1.181 273 A CA 1.381 53.267 52.037 -0.251 0.000 0.623 273 A CB -0.312 18.505 19.000 -0.305 0.000 0.818 273 A HN 0.086 nan 8.150 nan 0.000 0.443 274 R N -0.819 119.489 120.500 -0.319 0.000 2.096 274 R HA 0.033 4.374 4.340 0.002 0.000 0.235 274 R C 2.184 178.524 176.300 0.066 0.000 1.127 274 R CA 1.727 57.738 56.100 -0.149 0.000 0.968 274 R CB -0.494 29.725 30.300 -0.135 0.000 0.861 274 R HN 0.634 nan 8.270 nan 0.000 0.440 275 M N -1.136 118.388 119.600 -0.126 0.000 2.175 275 M HA -0.055 4.427 4.480 0.002 0.000 0.264 275 M C 2.166 178.381 176.300 -0.141 0.000 1.063 275 M CA 1.736 56.863 55.300 -0.289 0.000 1.119 275 M CB -0.159 32.069 32.600 -0.621 0.000 1.377 275 M HN 0.223 nan 8.290 nan 0.000 0.415 276 A N 0.136 122.875 122.820 -0.135 0.000 1.968 276 A HA -0.098 4.223 4.320 0.002 0.000 0.217 276 A C 2.067 179.617 177.584 -0.056 0.000 1.169 276 A CA 1.250 53.230 52.037 -0.095 0.000 0.638 276 A CB -0.398 18.540 19.000 -0.103 0.000 0.812 276 A HN 0.368 nan 8.150 nan 0.000 0.446 277 K N -0.363 120.008 120.400 -0.049 0.000 2.283 277 K HA 0.038 4.359 4.320 0.002 0.000 0.202 277 K C 1.433 178.041 176.600 0.014 0.000 1.048 277 K CA 0.847 57.120 56.287 -0.023 0.000 0.948 277 K CB -0.119 32.361 32.500 -0.033 0.000 0.742 277 K HN 0.417 nan 8.250 nan 0.000 0.458 278 A N 0.125 122.969 122.820 0.039 0.000 2.415 278 A HA 0.315 4.636 4.320 0.002 0.000 0.248 278 A C 1.174 178.791 177.584 0.055 0.000 1.299 278 A CA 0.607 52.691 52.037 0.079 0.000 0.899 278 A CB -0.102 19.005 19.000 0.177 0.000 0.997 278 A HN 0.371 nan 8.150 nan 0.000 0.506 279 G N -1.089 107.722 108.800 0.020 0.000 2.234 279 G HA2 -0.277 3.684 3.960 0.002 0.000 0.235 279 G HA3 -0.277 3.684 3.960 0.002 0.000 0.235 279 G C 0.452 175.349 174.900 -0.004 0.000 0.997 279 G CA 0.343 45.450 45.100 0.013 0.000 0.623 279 G HN 0.407 nan 8.290 nan 0.000 0.514 280 M N 0.000 119.587 119.600 -0.021 0.000 2.572 280 M HA 0.000 4.481 4.480 0.002 0.000 0.227 280 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 280 M CB 0.000 32.534 32.600 -0.110 0.000 1.302 280 M HN 0.000 nan 8.290 nan 0.000 0.411