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 1wx4_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVRKNQATLT ADEKRRFVAA VLELKRSGRY DEFVRTHNEF IMSDTDSGER DATA SEQUENCE TGHRSPSFLP WHRRFLLDFE QALQSVDSSV TLPYWDWSAD RTVRASLWAP DATA SEQUENCE DFLGGTGRST DGRVMDGPFA ASTGNWPINV RVDSRTYLRR SLGGSVAELP DATA SEQUENCE TRAEVESVLA ISAYDLPPYN SASEGFRNHL EGWRGVNLHN RVHVWVGGQM DATA SEQUENCE ATGVSPNDPV FWLHHAYVDK LWAEWQRRHP DSAYVPTGGT PDVVDLNETM DATA SEQUENCE KPWNTVRPAD LLDHTAYYTF DAL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.747 174.700 0.079 0.000 1.109 2 T CA 0.000 62.140 62.100 0.067 0.000 1.349 2 T CB 0.000 68.906 68.868 0.063 0.000 0.612 3 V N 2.331 122.276 119.914 0.052 0.000 2.409 3 V HA 0.568 4.696 4.120 0.013 0.000 0.291 3 V C 0.035 176.160 176.094 0.051 0.000 1.020 3 V CA -0.906 61.429 62.300 0.059 0.000 0.848 3 V CB 1.584 33.447 31.823 0.067 0.000 0.990 3 V HN 0.343 nan 8.190 nan 0.000 0.430 4 R N 4.085 124.612 120.500 0.045 0.000 2.221 4 R HA 0.510 4.858 4.340 0.013 0.000 0.327 4 R C -0.565 175.922 176.300 0.311 0.000 1.033 4 R CA -0.526 55.644 56.100 0.118 0.000 0.887 4 R CB 1.368 31.692 30.300 0.040 0.000 1.057 4 R HN 0.631 nan 8.270 nan 0.000 0.455 5 K N 1.543 122.027 120.400 0.140 0.000 2.166 5 K HA 0.188 4.516 4.320 0.013 0.000 0.245 5 K C -0.083 176.233 176.600 -0.473 0.000 0.967 5 K CA -1.023 55.264 56.287 -0.000 0.000 0.863 5 K CB 1.113 33.593 32.500 -0.032 0.000 1.107 5 K HN 0.324 nan 8.250 nan 0.000 0.436 6 N N 2.348 120.618 118.700 -0.717 0.000 2.447 6 N HA -0.092 4.656 4.740 0.013 0.000 0.263 6 N C 0.723 175.958 175.510 -0.458 0.000 1.226 6 N CA 0.408 52.838 53.050 -1.033 0.000 0.906 6 N CB 1.123 39.317 38.487 -0.489 0.000 1.060 6 N HN 0.613 nan 8.380 nan 0.000 0.468 7 Q N 4.195 123.771 119.800 -0.373 0.000 2.197 7 Q HA -0.164 4.184 4.340 0.013 0.000 0.207 7 Q C 1.536 177.524 176.000 -0.021 0.000 0.984 7 Q CA 2.312 58.051 55.803 -0.107 0.000 0.869 7 Q CB -0.541 28.110 28.738 -0.146 0.000 0.906 7 Q HN 0.589 nan 8.270 nan 0.000 0.426 8 A N 0.627 123.392 122.820 -0.091 0.000 2.121 8 A HA -0.090 4.237 4.320 0.013 0.000 0.218 8 A C 2.116 179.676 177.584 -0.041 0.000 1.154 8 A CA 1.518 53.528 52.037 -0.045 0.000 0.679 8 A CB -0.804 18.166 19.000 -0.049 0.000 0.795 8 A HN 0.649 nan 8.150 nan 0.000 0.458 9 T N -2.666 111.846 114.554 -0.071 0.000 3.069 9 T HA 0.422 4.779 4.350 0.013 0.000 0.252 9 T C 0.452 175.113 174.700 -0.065 0.000 1.053 9 T CA -0.374 61.691 62.100 -0.058 0.000 0.964 9 T CB -0.474 68.360 68.868 -0.057 0.000 1.005 9 T HN 0.208 nan 8.240 nan 0.000 0.532 10 L N 3.516 124.689 121.223 -0.084 0.000 2.456 10 L HA 0.283 4.631 4.340 0.013 0.000 0.272 10 L C 1.291 178.092 176.870 -0.115 0.000 1.189 10 L CA -0.456 54.311 54.840 -0.121 0.000 0.846 10 L CB 0.370 42.302 42.059 -0.211 0.000 1.111 10 L HN 0.368 nan 8.230 nan 0.000 0.475 11 T N -0.782 113.709 114.554 -0.104 0.000 2.816 11 T HA 0.355 4.713 4.350 0.013 0.000 0.282 11 T C 1.161 175.791 174.700 -0.115 0.000 0.993 11 T CA -0.216 61.832 62.100 -0.086 0.000 0.994 11 T CB 1.493 70.324 68.868 -0.061 0.000 1.025 11 T HN 0.633 nan 8.240 nan 0.000 0.529 12 A N 0.324 123.090 122.820 -0.090 0.000 1.908 12 A HA -0.097 4.231 4.320 0.013 0.000 0.218 12 A C 2.014 179.540 177.584 -0.097 0.000 1.181 12 A CA 2.131 54.110 52.037 -0.096 0.000 0.627 12 A CB -1.315 17.647 19.000 -0.063 0.000 0.818 12 A HN 1.006 nan 8.150 nan 0.000 0.445 13 D N -0.802 119.554 120.400 -0.073 0.000 2.144 13 D HA -0.117 4.531 4.640 0.013 0.000 0.200 13 D C 1.944 178.205 176.300 -0.065 0.000 0.978 13 D CA 1.460 55.424 54.000 -0.059 0.000 0.833 13 D CB -0.106 40.669 40.800 -0.042 0.000 0.961 13 D HN 0.618 nan 8.370 nan 0.000 0.470 14 E N -0.101 120.050 120.200 -0.083 0.000 2.072 14 E HA -0.157 4.201 4.350 0.013 0.000 0.191 14 E C 2.088 178.620 176.600 -0.113 0.000 0.985 14 E CA 0.784 57.136 56.400 -0.080 0.000 0.801 14 E CB 0.095 29.737 29.700 -0.097 0.000 0.750 14 E HN 0.252 nan 8.360 nan 0.000 0.452 15 K N 0.542 120.799 120.400 -0.238 0.000 2.026 15 K HA -0.174 4.154 4.320 0.013 0.000 0.208 15 K C 2.293 178.807 176.600 -0.144 0.000 1.048 15 K CA 1.142 57.191 56.287 -0.396 0.000 0.929 15 K CB -0.150 32.011 32.500 -0.566 0.000 0.713 15 K HN -0.014 nan 8.250 nan 0.000 0.439 16 R N 1.435 121.872 120.500 -0.105 0.000 2.083 16 R HA -0.142 4.205 4.340 0.013 0.000 0.237 16 R C 2.146 178.436 176.300 -0.016 0.000 1.137 16 R CA 1.599 57.666 56.100 -0.055 0.000 0.951 16 R CB -0.035 30.232 30.300 -0.055 0.000 0.851 16 R HN 0.111 nan 8.270 nan 0.000 0.434 17 R N -0.672 119.826 120.500 -0.004 0.000 2.092 17 R HA -0.132 4.216 4.340 0.013 0.000 0.231 17 R C 2.217 178.546 176.300 0.049 0.000 1.119 17 R CA 1.493 57.600 56.100 0.011 0.000 0.970 17 R CB -0.430 29.876 30.300 0.008 0.000 0.864 17 R HN 0.269 nan 8.270 nan 0.000 0.440 18 F N 1.179 121.100 119.950 -0.048 0.000 2.113 18 F HA -0.174 4.357 4.527 0.007 0.000 0.297 18 F C 2.004 177.849 175.800 0.076 0.000 1.103 18 F CA 1.203 59.206 58.000 0.006 0.000 1.248 18 F CB -0.305 38.702 39.000 0.012 0.000 0.999 18 F HN -0.299 nan 8.300 nan 0.000 0.475 19 V N 0.869 120.840 119.914 0.096 0.000 2.287 19 V HA -0.324 3.804 4.120 0.013 0.000 0.248 19 V C 2.805 178.868 176.094 -0.053 0.000 1.053 19 V CA 1.930 64.257 62.300 0.046 0.000 1.027 19 V CB -1.624 30.227 31.823 0.046 0.000 0.646 19 V HN 0.512 nan 8.190 nan 0.000 0.447 20 A N -0.133 122.658 122.820 -0.050 0.000 1.902 20 A HA -0.136 4.191 4.320 0.013 0.000 0.217 20 A C 2.410 179.964 177.584 -0.051 0.000 1.181 20 A CA 2.189 54.199 52.037 -0.044 0.000 0.623 20 A CB -0.771 18.208 19.000 -0.035 0.000 0.818 20 A HN 0.587 nan 8.150 nan 0.000 0.443 21 A N -0.665 122.096 122.820 -0.099 0.000 1.898 21 A HA 0.032 4.359 4.320 0.013 0.000 0.216 21 A C 2.226 179.731 177.584 -0.132 0.000 1.181 21 A CA 1.712 53.671 52.037 -0.129 0.000 0.620 21 A CB -0.872 18.022 19.000 -0.176 0.000 0.819 21 A HN 0.378 nan 8.150 nan 0.000 0.442 22 V N 0.198 120.002 119.914 -0.183 0.000 2.343 22 V HA -0.243 3.885 4.120 0.013 0.000 0.247 22 V C 2.539 178.755 176.094 0.203 0.000 1.051 22 V CA 1.878 64.175 62.300 -0.006 0.000 1.036 22 V CB -0.740 31.039 31.823 -0.072 0.000 0.654 22 V HN 0.566 nan 8.190 nan 0.000 0.451 23 L N -0.032 121.300 121.223 0.183 0.000 2.131 23 L HA -0.176 4.171 4.340 0.013 0.000 0.210 23 L C 2.627 179.589 176.870 0.154 0.000 1.092 23 L CA 1.652 56.635 54.840 0.239 0.000 0.759 23 L CB -0.491 41.642 42.059 0.123 0.000 0.903 23 L HN 0.401 nan 8.230 nan 0.000 0.435 24 E N 0.848 121.098 120.200 0.084 0.000 2.107 24 E HA -0.167 4.191 4.350 0.013 0.000 0.191 24 E C 2.175 178.827 176.600 0.086 0.000 0.982 24 E CA 1.207 57.643 56.400 0.061 0.000 0.809 24 E CB -0.234 29.477 29.700 0.019 0.000 0.756 24 E HN 0.372 nan 8.360 nan 0.000 0.459 25 L N 0.125 121.413 121.223 0.109 0.000 2.083 25 L HA -0.154 4.193 4.340 0.013 0.000 0.209 25 L C 2.442 179.460 176.870 0.247 0.000 1.083 25 L CA 1.378 56.323 54.840 0.175 0.000 0.752 25 L CB -0.437 41.747 42.059 0.209 0.000 0.899 25 L HN 0.125 nan 8.230 nan 0.000 0.433 26 K N 0.646 121.172 120.400 0.209 0.000 2.001 26 K HA -0.181 4.146 4.320 0.013 0.000 0.208 26 K C 2.249 178.888 176.600 0.066 0.000 1.048 26 K CA 1.356 57.689 56.287 0.077 0.000 0.932 26 K CB -0.245 32.200 32.500 -0.092 0.000 0.715 26 K HN -0.018 nan 8.250 nan 0.000 0.437 27 R N 0.342 120.890 120.500 0.080 0.000 2.091 27 R HA -0.120 4.228 4.340 0.013 0.000 0.238 27 R C 1.977 178.313 176.300 0.059 0.000 1.136 27 R CA 2.070 58.207 56.100 0.061 0.000 0.959 27 R CB -0.475 29.861 30.300 0.061 0.000 0.856 27 R HN 0.449 nan 8.270 nan 0.000 0.437 28 S N -1.433 114.311 115.700 0.073 0.000 2.555 28 S HA 0.061 4.539 4.470 0.013 0.000 0.230 28 S C 1.373 176.019 174.600 0.076 0.000 0.978 28 S CA 0.790 59.031 58.200 0.067 0.000 0.934 28 S CB 0.327 63.568 63.200 0.068 0.000 0.766 28 S HN 0.633 nan 8.310 nan 0.000 0.533 29 G N 1.659 110.516 108.800 0.095 0.000 2.199 29 G HA2 -0.311 3.656 3.960 0.013 0.000 0.254 29 G HA3 -0.311 3.656 3.960 0.013 0.000 0.254 29 G C 1.008 175.993 174.900 0.141 0.000 0.982 29 G CA 0.303 45.462 45.100 0.098 0.000 0.632 29 G HN 0.535 nan 8.290 nan 0.000 0.529 30 R N -1.119 119.488 120.500 0.179 0.000 2.092 30 R HA 0.048 4.395 4.340 0.013 0.000 0.231 30 R C 2.155 178.695 176.300 0.399 0.000 1.119 30 R CA 1.419 57.656 56.100 0.228 0.000 0.970 30 R CB -0.384 30.055 30.300 0.231 0.000 0.864 30 R HN 0.480 nan 8.270 nan 0.000 0.440 31 Y N 2.379 122.871 120.300 0.320 0.000 2.081 31 Y HA -0.300 4.258 4.550 0.012 0.000 0.280 31 Y C 1.824 177.948 175.900 0.373 0.000 1.163 31 Y CA 1.896 60.251 58.100 0.425 0.000 1.135 31 Y CB -0.182 38.426 38.460 0.247 0.000 0.970 31 Y HN 0.025 nan 8.280 nan 0.000 0.498 32 D N -0.084 120.544 120.400 0.381 0.000 2.221 32 D HA -0.162 4.486 4.640 0.013 0.000 0.204 32 D C 1.924 178.330 176.300 0.177 0.000 0.982 32 D CA 1.297 55.440 54.000 0.238 0.000 0.857 32 D CB -0.142 40.739 40.800 0.136 0.000 0.934 32 D HN 0.457 nan 8.370 nan 0.000 0.475 33 E N -0.350 119.937 120.200 0.145 0.000 2.208 33 E HA -0.084 4.273 4.350 0.013 0.000 0.193 33 E C 2.030 178.660 176.600 0.050 0.000 0.988 33 E CA 0.241 56.667 56.400 0.045 0.000 0.828 33 E CB -0.355 29.312 29.700 -0.054 0.000 0.763 33 E HN 0.408 nan 8.360 nan 0.000 0.478 34 F N 0.320 120.360 119.950 0.150 0.000 2.146 34 F HA -0.163 4.368 4.527 0.006 0.000 0.298 34 F C 2.417 178.411 175.800 0.323 0.000 1.096 34 F CA 0.677 58.839 58.000 0.271 0.000 1.275 34 F CB -0.451 38.609 39.000 0.100 0.000 1.008 34 F HN -0.142 nan 8.300 nan 0.000 0.480 35 V N 0.121 120.221 119.914 0.310 0.000 2.287 35 V HA -0.311 3.816 4.120 0.013 0.000 0.248 35 V C 2.467 178.688 176.094 0.212 0.000 1.053 35 V CA 2.050 64.467 62.300 0.195 0.000 1.027 35 V CB -0.713 31.200 31.823 0.150 0.000 0.646 35 V HN 0.246 nan 8.190 nan 0.000 0.447 36 R N -0.221 120.386 120.500 0.178 0.000 2.081 36 R HA -0.172 4.176 4.340 0.013 0.000 0.235 36 R C 2.453 178.850 176.300 0.162 0.000 1.131 36 R CA 2.125 58.305 56.100 0.134 0.000 0.960 36 R CB -0.499 29.856 30.300 0.090 0.000 0.856 36 R HN 0.554 nan 8.270 nan 0.000 0.436 37 T N 0.021 114.705 114.554 0.216 0.000 2.684 37 T HA -0.208 4.150 4.350 0.013 0.000 0.267 37 T C 1.616 176.497 174.700 0.303 0.000 1.036 37 T CA 1.491 63.750 62.100 0.266 0.000 1.148 37 T CB -0.479 68.563 68.868 0.290 0.000 0.863 37 T HN 0.433 nan 8.240 nan 0.000 0.436 38 H N 1.195 120.363 119.070 0.164 0.000 2.321 38 H HA -0.086 4.478 4.556 0.012 0.000 0.300 38 H C 2.436 177.833 175.328 0.116 0.000 1.087 38 H CA 1.904 57.994 56.048 0.070 0.000 1.319 38 H CB -0.323 29.446 29.762 0.012 0.000 1.379 38 H HN 0.253 nan 8.280 nan 0.000 0.501 39 N N 0.684 119.478 118.700 0.158 0.000 2.149 39 N HA -0.150 4.598 4.740 0.013 0.000 0.188 39 N C 1.920 177.416 175.510 -0.023 0.000 1.019 39 N CA 1.663 54.750 53.050 0.062 0.000 0.857 39 N CB -0.134 38.407 38.487 0.088 0.000 0.997 39 N HN 0.479 nan 8.380 nan 0.000 0.426 40 E N -1.388 118.819 120.200 0.011 0.000 2.077 40 E HA -0.133 4.224 4.350 0.013 0.000 0.193 40 E C 1.521 178.011 176.600 -0.182 0.000 0.989 40 E CA 1.035 57.388 56.400 -0.077 0.000 0.800 40 E CB -0.151 29.509 29.700 -0.068 0.000 0.746 40 E HN 0.423 nan 8.360 nan 0.000 0.452 41 F N 0.253 120.077 119.950 -0.211 0.000 2.234 41 F HA -0.047 4.490 4.527 0.017 0.000 0.296 41 F C 2.213 177.843 175.800 -0.283 0.000 1.089 41 F CA 0.606 58.435 58.000 -0.284 0.000 1.343 41 F CB -0.014 38.687 39.000 -0.499 0.000 1.040 41 F HN 0.009 nan 8.300 nan 0.000 0.498 42 I N -0.314 120.126 120.570 -0.216 0.000 2.361 42 I HA -0.309 3.869 4.170 0.013 0.000 0.251 42 I C 2.062 178.029 176.117 -0.249 0.000 1.133 42 I CA 1.264 62.293 61.300 -0.452 0.000 1.413 42 I CB -0.032 37.596 38.000 -0.619 0.000 1.073 42 I HN 0.143 nan 8.210 nan 0.000 0.424 43 M N -0.548 118.946 119.600 -0.177 0.000 2.419 43 M HA -0.090 4.397 4.480 0.013 0.000 0.264 43 M C 2.176 178.389 176.300 -0.143 0.000 1.082 43 M CA 1.447 56.665 55.300 -0.137 0.000 1.119 43 M CB -0.067 32.468 32.600 -0.108 0.000 1.398 43 M HN 0.361 nan 8.290 nan 0.000 0.453 44 S N -1.772 113.824 115.700 -0.174 0.000 2.475 44 S HA 0.057 4.535 4.470 0.013 0.000 0.224 44 S C 0.477 174.991 174.600 -0.143 0.000 1.042 44 S CA -0.281 57.813 58.200 -0.178 0.000 0.935 44 S CB -0.232 62.812 63.200 -0.259 0.000 0.801 44 S HN 0.235 nan 8.310 nan 0.000 0.509 45 D N 3.708 124.039 120.400 -0.116 0.000 2.472 45 D HA 0.268 4.916 4.640 0.013 0.000 0.248 45 D C 0.243 176.485 176.300 -0.097 0.000 1.174 45 D CA 0.837 54.796 54.000 -0.068 0.000 0.883 45 D CB 0.932 41.741 40.800 0.014 0.000 1.149 45 D HN 0.582 nan 8.370 nan 0.000 0.488 46 T N -1.131 113.365 114.554 -0.097 0.000 2.900 46 T HA 0.237 4.594 4.350 0.013 0.000 0.295 46 T C 0.683 175.309 174.700 -0.122 0.000 1.044 46 T CA -0.915 61.111 62.100 -0.123 0.000 0.995 46 T CB 2.027 70.830 68.868 -0.108 0.000 1.072 46 T HN -0.080 nan 8.240 nan 0.000 0.473 47 D N 1.261 121.563 120.400 -0.165 0.000 2.178 47 D HA -0.079 4.568 4.640 0.013 0.000 0.201 47 D C 2.093 178.331 176.300 -0.102 0.000 0.980 47 D CA 1.834 55.739 54.000 -0.159 0.000 0.842 47 D CB -0.036 40.637 40.800 -0.211 0.000 0.948 47 D HN 0.724 nan 8.370 nan 0.000 0.472 48 S N -1.281 114.364 115.700 -0.091 0.000 2.535 48 S HA 0.343 4.821 4.470 0.013 0.000 0.214 48 S C 0.972 175.543 174.600 -0.048 0.000 0.980 48 S CA 0.144 58.305 58.200 -0.065 0.000 0.907 48 S CB 1.023 64.184 63.200 -0.065 0.000 0.790 48 S HN 0.184 nan 8.310 nan 0.000 0.510 49 G N 0.576 109.346 108.800 -0.051 0.000 3.183 49 G HA2 0.481 4.449 3.960 0.013 0.000 0.247 49 G HA3 0.481 4.449 3.960 0.013 0.000 0.247 49 G C -1.406 173.476 174.900 -0.029 0.000 1.211 49 G CA -0.807 44.270 45.100 -0.038 0.000 0.835 49 G HN 0.293 nan 8.290 nan 0.000 0.604 50 E N 0.716 120.899 120.200 -0.028 0.000 2.480 50 E HA 0.222 4.580 4.350 0.013 0.000 0.258 50 E C -0.151 176.437 176.600 -0.020 0.000 0.984 50 E CA 0.195 56.585 56.400 -0.016 0.000 0.930 50 E CB 0.243 29.928 29.700 -0.025 0.000 0.936 50 E HN 0.441 nan 8.360 nan 0.000 0.466 51 R N 2.520 123.025 120.500 0.008 0.000 2.533 51 R HA 0.367 4.714 4.340 0.013 0.000 0.288 51 R C -0.540 175.790 176.300 0.050 0.000 1.039 51 R CA -0.821 55.288 56.100 0.014 0.000 0.909 51 R CB 1.656 31.958 30.300 0.003 0.000 1.195 51 R HN 0.368 nan 8.270 nan 0.000 0.438 52 T N 0.829 115.410 114.554 0.044 0.000 3.176 52 T HA 0.129 4.486 4.350 0.013 0.000 0.259 52 T C 1.459 176.034 174.700 -0.207 0.000 0.978 52 T CA 0.710 62.828 62.100 0.031 0.000 1.050 52 T CB 0.346 69.304 68.868 0.149 0.000 1.136 52 T HN 0.724 nan 8.240 nan 0.000 0.465 53 G N 0.630 109.101 108.800 -0.548 0.000 2.494 53 G HA2 0.177 4.145 3.960 0.013 0.000 0.216 53 G HA3 0.177 4.145 3.960 0.013 0.000 0.216 53 G C 0.246 174.757 174.900 -0.649 0.000 1.140 53 G CA 0.316 44.684 45.100 -1.221 0.000 0.801 53 G HN 0.479 nan 8.290 nan 0.000 0.536 54 H N -2.491 116.592 119.070 0.022 0.000 2.960 54 H HA 0.478 5.043 4.556 0.014 0.000 0.338 54 H C 0.147 175.515 175.328 0.067 0.000 1.261 54 H CA -0.801 55.359 56.048 0.187 0.000 1.136 54 H CB 0.597 30.461 29.762 0.170 0.000 1.875 54 H HN 0.154 nan 8.280 nan 0.000 0.550 55 R N 0.012 120.620 120.500 0.180 0.000 3.266 55 R HA -0.167 4.181 4.340 0.013 0.000 0.245 55 R C -1.071 175.224 176.300 -0.008 0.000 0.941 55 R CA 0.861 56.961 56.100 0.001 0.000 0.638 55 R CB -2.647 27.504 30.300 -0.247 0.000 1.019 55 R HN 0.727 nan 8.270 nan 0.000 0.462 56 S N -3.119 112.613 115.700 0.053 0.000 2.595 56 S HA 0.483 4.961 4.470 0.013 0.000 0.270 56 S C -2.412 172.257 174.600 0.116 0.000 1.145 56 S CA -1.093 57.157 58.200 0.083 0.000 0.825 56 S CB 2.397 65.650 63.200 0.089 0.000 1.107 56 S HN -0.085 nan 8.310 nan 0.000 0.461 57 P HA -0.123 nan 4.420 nan 0.000 0.217 57 P C 1.367 178.859 177.300 0.319 0.000 1.148 57 P CA 1.944 65.110 63.100 0.110 0.000 0.828 57 P CB -0.422 31.198 31.700 -0.132 0.000 0.783 58 S N -1.647 114.259 115.700 0.343 0.000 2.607 58 S HA -0.085 4.393 4.470 0.013 0.000 0.224 58 S C 1.650 176.445 174.600 0.325 0.000 0.969 58 S CA -0.156 58.278 58.200 0.391 0.000 0.927 58 S CB -1.616 61.785 63.200 0.336 0.000 0.772 58 S HN 0.013 nan 8.310 nan 0.000 0.533 59 F N 2.715 122.727 119.950 0.104 0.000 2.115 59 F HA -0.144 4.394 4.527 0.018 0.000 0.300 59 F C 1.615 177.508 175.800 0.154 0.000 1.092 59 F CA 1.387 59.433 58.000 0.076 0.000 1.245 59 F CB -0.479 38.486 39.000 -0.059 0.000 0.995 59 F HN 0.192 nan 8.300 nan 0.000 0.481 60 L N 0.613 121.707 121.223 -0.215 0.000 2.023 60 L HA -0.085 4.263 4.340 0.013 0.000 0.205 60 L C -0.264 176.513 176.870 -0.155 0.000 1.073 60 L CA 1.226 55.764 54.840 -0.503 0.000 0.745 60 L CB -2.174 39.231 42.059 -1.089 0.000 0.900 60 L HN 0.097 nan 8.230 nan 0.000 0.435 61 P HA -0.225 nan 4.420 nan 0.000 0.218 61 P C 1.319 178.738 177.300 0.198 0.000 1.149 61 P CA 1.403 64.662 63.100 0.265 0.000 0.817 61 P CB -0.112 31.723 31.700 0.225 0.000 0.785 62 W N 0.883 122.220 121.300 0.062 0.000 2.354 62 W HA -0.188 4.487 4.660 0.025 0.000 0.315 62 W C 2.394 178.951 176.519 0.063 0.000 1.206 62 W CA 1.795 59.192 57.345 0.086 0.000 1.290 62 W CB -0.977 28.485 29.460 0.002 0.000 1.152 62 W HN 0.038 nan 8.180 nan 0.000 0.489 63 H N -0.914 118.342 119.070 0.309 0.000 2.457 63 H HA -0.063 4.500 4.556 0.012 0.000 0.294 63 H C 2.155 177.593 175.328 0.182 0.000 1.064 63 H CA 1.970 58.159 56.048 0.235 0.000 1.330 63 H CB -0.233 29.501 29.762 -0.047 0.000 1.395 63 H HN 0.113 nan 8.280 nan 0.000 0.541 64 R N 0.596 121.247 120.500 0.251 0.000 2.073 64 R HA -0.153 4.195 4.340 0.013 0.000 0.234 64 R C 2.248 178.559 176.300 0.018 0.000 1.134 64 R CA 1.497 57.736 56.100 0.232 0.000 0.952 64 R CB 0.054 30.563 30.300 0.349 0.000 0.850 64 R HN 0.084 nan 8.270 nan 0.000 0.433 65 R N -0.088 120.291 120.500 -0.201 0.000 2.092 65 R HA -0.116 4.232 4.340 0.013 0.000 0.231 65 R C 1.930 178.049 176.300 -0.303 0.000 1.119 65 R CA 1.565 57.349 56.100 -0.527 0.000 0.970 65 R CB -0.993 28.599 30.300 -1.180 0.000 0.864 65 R HN 0.312 nan 8.270 nan 0.000 0.440 66 F N 0.227 119.992 119.950 -0.308 0.000 2.095 66 F HA -0.124 4.414 4.527 0.018 0.000 0.298 66 F C 1.592 177.537 175.800 0.243 0.000 1.104 66 F CA 1.373 59.362 58.000 -0.017 0.000 1.232 66 F CB -0.502 38.328 39.000 -0.283 0.000 0.987 66 F HN 0.066 nan 8.300 nan 0.000 0.475 67 L N -0.239 121.129 121.223 0.242 0.000 2.093 67 L HA -0.179 4.169 4.340 0.013 0.000 0.208 67 L C 2.406 179.307 176.870 0.051 0.000 1.085 67 L CA 1.344 56.323 54.840 0.232 0.000 0.755 67 L CB -0.943 41.306 42.059 0.316 0.000 0.904 67 L HN 0.173 nan 8.230 nan 0.000 0.435 68 L N -0.975 120.242 121.223 -0.011 0.000 2.046 68 L HA -0.242 4.106 4.340 0.013 0.000 0.208 68 L C 2.190 179.025 176.870 -0.059 0.000 1.077 68 L CA 1.123 55.921 54.840 -0.071 0.000 0.747 68 L CB -0.542 41.400 42.059 -0.194 0.000 0.896 68 L HN 0.277 nan 8.230 nan 0.000 0.432 69 D N -0.449 119.944 120.400 -0.011 0.000 2.104 69 D HA -0.250 4.397 4.640 0.013 0.000 0.194 69 D C 1.879 178.225 176.300 0.076 0.000 0.994 69 D CA 1.364 55.437 54.000 0.121 0.000 0.830 69 D CB -0.259 40.753 40.800 0.353 0.000 0.959 69 D HN 0.197 nan 8.370 nan 0.000 0.452 70 F N 1.528 121.262 119.950 -0.360 0.000 2.146 70 F HA -0.105 4.434 4.527 0.020 0.000 0.298 70 F C 2.327 177.777 175.800 -0.583 0.000 1.096 70 F CA 1.443 58.866 58.000 -0.962 0.000 1.275 70 F CB -0.131 37.824 39.000 -1.742 0.000 1.008 70 F HN -0.090 nan 8.300 nan 0.000 0.480 71 E N -0.339 119.646 120.200 -0.360 0.000 2.110 71 E HA -0.269 4.089 4.350 0.013 0.000 0.193 71 E C 2.143 178.588 176.600 -0.258 0.000 0.988 71 E CA 1.447 57.669 56.400 -0.297 0.000 0.804 71 E CB -0.126 29.496 29.700 -0.131 0.000 0.745 71 E HN 0.588 nan 8.360 nan 0.000 0.458 72 Q N -0.350 119.345 119.800 -0.175 0.000 2.119 72 Q HA -0.110 4.238 4.340 0.013 0.000 0.201 72 Q C 2.119 178.036 176.000 -0.138 0.000 0.972 72 Q CA 1.228 56.968 55.803 -0.105 0.000 0.847 72 Q CB -0.056 28.660 28.738 -0.036 0.000 0.903 72 Q HN 0.308 nan 8.270 nan 0.000 0.433 73 A N 0.726 123.424 122.820 -0.203 0.000 1.898 73 A HA -0.139 4.189 4.320 0.013 0.000 0.216 73 A C 2.029 179.434 177.584 -0.298 0.000 1.181 73 A CA 0.962 52.884 52.037 -0.191 0.000 0.620 73 A CB -0.589 18.320 19.000 -0.152 0.000 0.819 73 A HN 0.280 nan 8.150 nan 0.000 0.442 74 L N -0.965 119.960 121.223 -0.497 0.000 2.046 74 L HA -0.247 4.100 4.340 0.013 0.000 0.208 74 L C 2.798 179.535 176.870 -0.222 0.000 1.077 74 L CA 1.590 56.175 54.840 -0.426 0.000 0.747 74 L CB -0.544 41.211 42.059 -0.508 0.000 0.896 74 L HN 0.470 nan 8.230 nan 0.000 0.432 75 Q N -0.582 119.112 119.800 -0.176 0.000 2.364 75 Q HA -0.152 4.196 4.340 0.013 0.000 0.207 75 Q C 2.284 178.240 176.000 -0.074 0.000 0.970 75 Q CA 1.475 57.220 55.803 -0.098 0.000 0.888 75 Q CB -0.024 28.671 28.738 -0.071 0.000 0.951 75 Q HN 0.580 nan 8.270 nan 0.000 0.469 76 S N -1.224 114.427 115.700 -0.082 0.000 2.489 76 S HA -0.022 4.456 4.470 0.013 0.000 0.228 76 S C 1.742 176.313 174.600 -0.047 0.000 0.995 76 S CA 0.514 58.683 58.200 -0.051 0.000 0.934 76 S CB 0.135 63.311 63.200 -0.039 0.000 0.771 76 S HN 0.120 nan 8.310 nan 0.000 0.522 77 V N 0.883 120.756 119.914 -0.068 0.000 2.581 77 V HA 0.241 4.369 4.120 0.013 0.000 0.240 77 V C 0.346 176.411 176.094 -0.048 0.000 1.054 77 V CA 1.059 63.326 62.300 -0.055 0.000 1.076 77 V CB -0.149 31.631 31.823 -0.071 0.000 0.748 77 V HN 0.502 nan 8.190 nan 0.000 0.474 78 D N -0.690 119.676 120.400 -0.057 0.000 2.386 78 D HA 0.170 4.818 4.640 0.013 0.000 0.247 78 D C 1.011 177.288 176.300 -0.039 0.000 1.336 78 D CA 0.524 54.500 54.000 -0.041 0.000 0.976 78 D CB 1.800 42.578 40.800 -0.037 0.000 1.257 78 D HN 0.165 nan 8.370 nan 0.000 0.570 79 S N 1.557 117.240 115.700 -0.029 0.000 2.465 79 S HA -0.191 4.287 4.470 0.013 0.000 0.241 79 S C 1.702 176.293 174.600 -0.015 0.000 1.000 79 S CA 1.358 59.544 58.200 -0.024 0.000 0.964 79 S CB -0.238 62.952 63.200 -0.017 0.000 0.763 79 S HN 0.370 nan 8.310 nan 0.000 0.512 80 S N 0.442 116.135 115.700 -0.011 0.000 2.527 80 S HA 0.177 4.654 4.470 0.013 0.000 0.222 80 S C 0.551 175.154 174.600 0.006 0.000 0.985 80 S CA -0.165 58.033 58.200 -0.003 0.000 0.921 80 S CB -0.561 62.637 63.200 -0.004 0.000 0.772 80 S HN 0.311 nan 8.310 nan 0.000 0.529 81 V N 3.316 123.234 119.914 0.006 0.000 2.583 81 V HA 0.496 4.624 4.120 0.013 0.000 0.287 81 V C 0.641 176.755 176.094 0.032 0.000 1.051 81 V CA 0.141 62.464 62.300 0.039 0.000 1.010 81 V CB 0.790 32.637 31.823 0.041 0.000 0.988 81 V HN 0.697 nan 8.190 nan 0.000 0.478 82 T N 2.507 117.099 114.554 0.063 0.000 2.901 82 T HA 0.664 5.021 4.350 0.013 0.000 0.293 82 T C -0.676 174.076 174.700 0.087 0.000 1.084 82 T CA -0.916 61.205 62.100 0.035 0.000 1.008 82 T CB 1.330 70.203 68.868 0.008 0.000 1.170 82 T HN 0.301 nan 8.240 nan 0.000 0.509 83 L N 2.920 124.182 121.223 0.065 0.000 2.361 83 L HA 0.376 4.724 4.340 0.013 0.000 0.278 83 L C -1.931 174.988 176.870 0.081 0.000 1.113 83 L CA -1.832 53.091 54.840 0.139 0.000 0.849 83 L CB 0.644 42.804 42.059 0.168 0.000 1.155 83 L HN 0.523 nan 8.230 nan 0.000 0.452 84 P HA 0.247 nan 4.420 nan 0.000 0.281 84 P C -1.550 175.816 177.300 0.109 0.000 1.264 84 P CA -0.374 62.706 63.100 -0.035 0.000 0.824 84 P CB 0.927 32.527 31.700 -0.165 0.000 1.092 85 Y N -1.827 118.543 120.300 0.117 0.000 2.509 85 Y HA 0.694 5.249 4.550 0.009 0.000 0.341 85 Y C -1.193 174.776 175.900 0.115 0.000 1.038 85 Y CA -1.526 56.676 58.100 0.169 0.000 1.089 85 Y CB 1.030 39.636 38.460 0.244 0.000 1.241 85 Y HN 0.385 nan 8.280 nan 0.000 0.468 86 W N 5.283 126.623 121.300 0.067 0.000 2.278 86 W HA 0.365 5.031 4.660 0.010 0.000 0.317 86 W C -1.047 175.134 176.519 -0.563 0.000 1.030 86 W CA -1.646 55.588 57.345 -0.186 0.000 1.334 86 W CB 1.043 30.440 29.460 -0.104 0.000 1.215 86 W HN 0.697 nan 8.180 nan 0.000 0.405 87 D N 6.726 126.700 120.400 -0.710 0.000 2.435 87 D HA 0.004 4.652 4.640 0.013 0.000 0.230 87 D C 1.267 176.902 176.300 -1.107 0.000 1.215 87 D CA -0.384 52.648 54.000 -1.613 0.000 0.947 87 D CB 0.102 40.347 40.800 -0.924 0.000 1.048 87 D HN 0.656 nan 8.370 nan 0.000 0.512 88 W N 2.710 123.291 121.300 -1.197 0.000 2.721 88 W HA -0.076 4.592 4.660 0.013 0.000 0.245 88 W C 1.276 177.476 176.519 -0.532 0.000 1.276 88 W CA 0.365 57.038 57.345 -1.120 0.000 1.342 88 W CB -1.184 27.322 29.460 -1.589 0.000 1.135 88 W HN 0.401 nan 8.180 nan 0.000 0.654 89 S N 0.585 116.174 115.700 -0.185 0.000 2.470 89 S HA 0.244 4.722 4.470 0.013 0.000 0.225 89 S C 1.906 176.467 174.600 -0.065 0.000 1.006 89 S CA 0.726 58.914 58.200 -0.019 0.000 0.934 89 S CB -0.178 63.027 63.200 0.008 0.000 0.778 89 S HN 0.143 nan 8.310 nan 0.000 0.517 90 A N 1.684 124.427 122.820 -0.128 0.000 1.938 90 A HA 0.274 4.601 4.320 0.013 0.000 0.207 90 A C 0.799 178.388 177.584 0.009 0.000 1.292 90 A CA 0.329 52.331 52.037 -0.058 0.000 0.700 90 A CB -0.063 18.886 19.000 -0.084 0.000 0.947 90 A HN 0.476 nan 8.150 nan 0.000 0.476 91 D N 1.123 121.554 120.400 0.051 0.000 2.522 91 D HA 0.189 4.837 4.640 0.013 0.000 0.218 91 D C 0.438 176.915 176.300 0.296 0.000 1.149 91 D CA -0.074 54.037 54.000 0.186 0.000 0.981 91 D CB 0.322 41.262 40.800 0.233 0.000 1.041 91 D HN 0.554 nan 8.370 nan 0.000 0.518 92 R N -0.429 120.169 120.500 0.164 0.000 2.393 92 R HA 0.072 4.420 4.340 0.013 0.000 0.244 92 R C 0.576 176.985 176.300 0.182 0.000 0.920 92 R CA -0.212 55.940 56.100 0.086 0.000 1.076 92 R CB 0.022 30.315 30.300 -0.012 0.000 1.119 92 R HN 0.131 nan 8.270 nan 0.000 0.524 93 T N -2.665 112.060 114.554 0.286 0.000 2.942 93 T HA 0.268 4.625 4.350 0.013 0.000 0.289 93 T C 1.267 176.214 174.700 0.412 0.000 1.044 93 T CA -0.462 61.834 62.100 0.327 0.000 1.023 93 T CB 1.982 70.974 68.868 0.207 0.000 1.123 93 T HN -0.021 nan 8.240 nan 0.000 0.512 94 V N -0.376 119.714 119.914 0.292 0.000 3.078 94 V HA -0.009 4.119 4.120 0.013 0.000 0.265 94 V C 1.908 178.130 176.094 0.213 0.000 1.122 94 V CA 0.919 63.298 62.300 0.133 0.000 1.141 94 V CB -1.360 30.432 31.823 -0.051 0.000 0.735 94 V HN 0.890 nan 8.190 nan 0.000 0.498 95 R N 1.281 121.910 120.500 0.214 0.000 2.334 95 R HA 0.532 4.880 4.340 0.013 0.000 0.220 95 R C 0.832 177.247 176.300 0.191 0.000 0.917 95 R CA 0.554 56.759 56.100 0.174 0.000 1.073 95 R CB -0.521 29.848 30.300 0.116 0.000 1.056 95 R HN 0.510 nan 8.270 nan 0.000 0.506 96 A N 1.878 124.863 122.820 0.274 0.000 2.498 96 A HA 0.124 4.452 4.320 0.013 0.000 0.239 96 A C 1.452 179.079 177.584 0.072 0.000 1.068 96 A CA 0.126 52.259 52.037 0.161 0.000 0.766 96 A CB 0.502 19.596 19.000 0.156 0.000 1.003 96 A HN 0.459 nan 8.150 nan 0.000 0.497 97 S N 2.112 117.824 115.700 0.020 0.000 2.440 97 S HA -0.215 4.263 4.470 0.013 0.000 0.240 97 S C 1.626 176.206 174.600 -0.033 0.000 1.014 97 S CA 1.386 59.605 58.200 0.032 0.000 0.980 97 S CB -0.637 62.593 63.200 0.050 0.000 0.775 97 S HN 0.945 nan 8.310 nan 0.000 0.499 98 L N 0.543 121.573 121.223 -0.322 0.000 2.079 98 L HA 0.088 4.436 4.340 0.013 0.000 0.210 98 L C 1.576 177.979 176.870 -0.779 0.000 1.081 98 L CA 1.365 55.684 54.840 -0.869 0.000 0.752 98 L CB -0.848 40.356 42.059 -1.424 0.000 0.896 98 L HN 0.499 nan 8.230 nan 0.000 0.433 99 W N 0.053 121.234 121.300 -0.198 0.000 3.400 99 W HA 0.535 5.204 4.660 0.016 0.000 0.347 99 W C 0.951 177.458 176.519 -0.020 0.000 1.218 99 W CA -0.312 56.964 57.345 -0.115 0.000 1.837 99 W CB -0.627 28.781 29.460 -0.087 0.000 1.067 99 W HN 0.132 nan 8.180 nan 0.000 0.701 100 A N 1.223 124.142 122.820 0.166 0.000 2.304 100 A HA 0.284 4.612 4.320 0.013 0.000 0.271 100 A C -1.303 176.371 177.584 0.149 0.000 1.091 100 A CA -1.054 51.072 52.037 0.149 0.000 0.812 100 A CB 0.331 19.406 19.000 0.125 0.000 1.056 100 A HN -0.033 nan 8.150 nan 0.000 0.489 101 P HA -0.121 nan 4.420 nan 0.000 0.222 101 P C 0.457 177.796 177.300 0.065 0.000 1.147 101 P CA 1.493 64.639 63.100 0.077 0.000 0.790 101 P CB 0.055 31.783 31.700 0.046 0.000 0.780 102 D N -2.690 117.757 120.400 0.078 0.000 2.340 102 D HA -0.036 4.612 4.640 0.013 0.000 0.220 102 D C 0.974 177.336 176.300 0.103 0.000 1.039 102 D CA 0.202 54.231 54.000 0.048 0.000 0.866 102 D CB -0.380 40.427 40.800 0.012 0.000 0.913 102 D HN 0.090 nan 8.370 nan 0.000 0.523 103 F N 0.212 120.171 119.950 0.015 0.000 2.007 103 F HA 0.373 4.907 4.527 0.011 0.000 0.214 103 F C 1.300 177.196 175.800 0.160 0.000 1.245 103 F CA -0.301 57.729 58.000 0.051 0.000 1.293 103 F CB -0.251 38.726 39.000 -0.038 0.000 1.849 103 F HN -0.236 nan 8.300 nan 0.000 0.222 104 L N 0.256 121.668 121.223 0.316 0.000 2.616 104 L HA 0.407 4.755 4.340 0.013 0.000 0.229 104 L C 0.577 177.639 176.870 0.321 0.000 1.110 104 L CA 0.464 55.473 54.840 0.281 0.000 0.884 104 L CB -0.489 41.473 42.059 -0.161 0.000 1.115 104 L HN 0.548 nan 8.230 nan 0.000 0.481 105 G N -0.047 108.904 108.800 0.252 0.000 2.781 105 G HA2 -0.079 3.889 3.960 0.013 0.000 0.683 105 G HA3 -0.079 3.889 3.960 0.013 0.000 0.683 105 G C 0.028 175.097 174.900 0.282 0.000 1.390 105 G CA -0.569 44.662 45.100 0.219 0.000 0.850 105 G HN 0.334 nan 8.290 nan 0.000 0.557 106 G N -1.272 107.630 108.800 0.169 0.000 2.695 106 G HA2 0.744 4.712 3.960 0.013 0.000 0.213 106 G HA3 0.744 4.712 3.960 0.013 0.000 0.213 106 G C 0.677 175.532 174.900 -0.074 0.000 1.406 106 G CA 0.916 46.066 45.100 0.085 0.000 1.049 106 G HN 1.433 nan 8.290 nan 0.000 0.573 107 T N -1.263 113.174 114.554 -0.195 0.000 2.788 107 T HA 0.498 4.855 4.350 0.013 0.000 0.287 107 T C 0.855 175.482 174.700 -0.121 0.000 1.007 107 T CA 0.337 62.285 62.100 -0.253 0.000 1.005 107 T CB 0.330 69.012 68.868 -0.311 0.000 1.012 107 T HN 0.679 nan 8.240 nan 0.000 0.530 108 G N 1.208 109.944 108.800 -0.107 0.000 2.448 108 G HA2 0.491 4.459 3.960 0.013 0.000 0.285 108 G HA3 0.491 4.459 3.960 0.013 0.000 0.285 108 G C -0.217 174.656 174.900 -0.046 0.000 1.176 108 G CA -0.873 44.204 45.100 -0.037 0.000 0.852 108 G HN 0.981 nan 8.290 nan 0.000 0.530 109 R N -0.188 120.297 120.500 -0.025 0.000 2.694 109 R HA 0.211 4.559 4.340 0.013 0.000 0.268 109 R C 1.543 177.825 176.300 -0.030 0.000 1.061 109 R CA 0.328 56.409 56.100 -0.032 0.000 1.133 109 R CB 0.562 30.843 30.300 -0.031 0.000 1.020 109 R HN 0.518 nan 8.270 nan 0.000 0.475 110 S N 0.828 116.507 115.700 -0.035 0.000 2.399 110 S HA -0.222 4.256 4.470 0.013 0.000 0.231 110 S C 1.837 176.426 174.600 -0.018 0.000 1.022 110 S CA 1.429 59.610 58.200 -0.033 0.000 0.983 110 S CB -0.850 62.329 63.200 -0.035 0.000 0.803 110 S HN 0.861 nan 8.310 nan 0.000 0.480 111 T N 0.909 115.453 114.554 -0.015 0.000 2.674 111 T HA -0.136 4.222 4.350 0.013 0.000 0.265 111 T C 1.214 175.922 174.700 0.014 0.000 1.039 111 T CA 1.538 63.634 62.100 -0.007 0.000 1.150 111 T CB -0.687 68.171 68.868 -0.016 0.000 0.864 111 T HN 0.708 nan 8.240 nan 0.000 0.427 112 D N -0.498 119.918 120.400 0.028 0.000 2.556 112 D HA 0.302 4.950 4.640 0.013 0.000 0.237 112 D C 1.368 177.765 176.300 0.160 0.000 1.296 112 D CA 0.185 54.244 54.000 0.099 0.000 0.807 112 D CB -0.438 40.429 40.800 0.113 0.000 1.084 112 D HN 0.651 nan 8.370 nan 0.000 0.510 113 G N 1.408 110.258 108.800 0.083 0.000 2.155 113 G HA2 -0.390 3.578 3.960 0.013 0.000 0.257 113 G HA3 -0.390 3.578 3.960 0.013 0.000 0.257 113 G C 0.289 175.272 174.900 0.138 0.000 0.983 113 G CA 0.191 45.337 45.100 0.077 0.000 0.676 113 G HN 0.604 nan 8.290 nan 0.000 0.528 114 R N 0.323 120.915 120.500 0.153 0.000 2.449 114 R HA 0.393 4.741 4.340 0.013 0.000 0.296 114 R C 0.535 176.889 176.300 0.089 0.000 1.047 114 R CA -0.383 55.815 56.100 0.164 0.000 1.018 114 R CB 0.428 30.652 30.300 -0.125 0.000 0.962 114 R HN 0.061 nan 8.270 nan 0.000 0.428 115 V N 7.124 127.119 119.914 0.135 0.000 2.521 115 V HA -0.027 4.101 4.120 0.013 0.000 0.286 115 V C 1.127 177.265 176.094 0.073 0.000 1.034 115 V CA 0.330 62.685 62.300 0.092 0.000 1.045 115 V CB 1.362 33.263 31.823 0.130 0.000 0.974 115 V HN 0.873 nan 8.190 nan 0.000 0.480 116 M N 3.176 122.800 119.600 0.040 0.000 2.333 116 M HA 0.258 4.746 4.480 0.013 0.000 0.257 116 M C 0.187 176.505 176.300 0.029 0.000 1.078 116 M CA 0.102 55.417 55.300 0.025 0.000 1.005 116 M CB -0.411 32.190 32.600 0.002 0.000 1.444 116 M HN 0.869 nan 8.290 nan 0.000 0.496 117 D N -0.810 119.616 120.400 0.043 0.000 2.636 117 D HA 0.640 5.288 4.640 0.013 0.000 0.275 117 D C 0.244 176.573 176.300 0.048 0.000 1.130 117 D CA -0.134 53.889 54.000 0.037 0.000 1.031 117 D CB 1.198 42.020 40.800 0.036 0.000 1.451 117 D HN 0.147 nan 8.370 nan 0.000 0.505 118 G N -0.570 108.244 108.800 0.024 0.000 2.756 118 G HA2 -0.092 3.876 3.960 0.013 0.000 0.678 118 G HA3 -0.092 3.876 3.960 0.013 0.000 0.678 118 G C -2.278 172.545 174.900 -0.129 0.000 1.349 118 G CA -0.283 44.818 45.100 0.001 0.000 0.847 118 G HN 0.531 nan 8.290 nan 0.000 0.548 119 P HA 0.140 nan 4.420 nan 0.000 0.226 119 P C 1.107 177.942 177.300 -0.774 0.000 1.153 119 P CA 1.103 63.821 63.100 -0.636 0.000 0.777 119 P CB -0.049 31.094 31.700 -0.928 0.000 0.794 120 F N -1.031 118.827 119.950 -0.154 0.000 2.664 120 F HA 0.405 4.938 4.527 0.011 0.000 0.303 120 F C 1.287 177.072 175.800 -0.025 0.000 1.092 120 F CA -0.787 57.044 58.000 -0.283 0.000 1.305 120 F CB -0.513 38.009 39.000 -0.796 0.000 1.054 120 F HN -0.211 nan 8.300 nan 0.000 0.565 121 A N 0.759 123.645 122.820 0.110 0.000 2.462 121 A HA 0.499 4.827 4.320 0.013 0.000 0.243 121 A C 1.643 179.334 177.584 0.179 0.000 1.076 121 A CA 0.403 52.524 52.037 0.140 0.000 0.773 121 A CB 0.316 19.361 19.000 0.075 0.000 1.010 121 A HN 0.418 nan 8.150 nan 0.000 0.493 122 A N 2.093 125.038 122.820 0.210 0.000 1.978 122 A HA -0.126 4.201 4.320 0.013 0.000 0.220 122 A C 2.387 180.050 177.584 0.131 0.000 1.170 122 A CA 2.411 54.575 52.037 0.211 0.000 0.636 122 A CB -1.102 18.036 19.000 0.230 0.000 0.810 122 A HN 1.775 nan 8.150 nan 0.000 0.448 123 S N -0.010 115.739 115.700 0.082 0.000 2.440 123 S HA -0.191 4.287 4.470 0.013 0.000 0.238 123 S C 1.832 176.461 174.600 0.049 0.000 1.010 123 S CA 1.943 60.173 58.200 0.049 0.000 0.972 123 S CB -1.442 61.773 63.200 0.025 0.000 0.774 123 S HN 0.862 nan 8.310 nan 0.000 0.501 124 T N -2.164 112.427 114.554 0.060 0.000 2.995 124 T HA 0.309 4.667 4.350 0.013 0.000 0.269 124 T C 1.841 176.578 174.700 0.060 0.000 1.091 124 T CA 1.079 63.206 62.100 0.044 0.000 1.128 124 T CB -1.012 67.872 68.868 0.027 0.000 0.891 124 T HN 1.307 nan 8.240 nan 0.000 0.492 125 G N 1.575 110.428 108.800 0.089 0.000 2.162 125 G HA2 -0.269 3.698 3.960 0.013 0.000 0.260 125 G HA3 -0.269 3.698 3.960 0.013 0.000 0.260 125 G C 0.704 175.668 174.900 0.106 0.000 0.976 125 G CA 0.290 45.443 45.100 0.087 0.000 0.655 125 G HN 0.558 nan 8.290 nan 0.000 0.533 126 N N -0.882 117.905 118.700 0.147 0.000 2.205 126 N HA 0.151 4.899 4.740 0.013 0.000 0.201 126 N C 0.086 175.812 175.510 0.360 0.000 1.128 126 N CA 0.146 53.310 53.050 0.190 0.000 0.867 126 N CB 0.202 38.775 38.487 0.143 0.000 0.996 126 N HN 0.646 nan 8.380 nan 0.000 0.503 127 W N 3.557 124.908 121.300 0.085 0.000 1.809 127 W HA 0.277 4.943 4.660 0.009 0.000 0.298 127 W C -2.942 173.644 176.519 0.112 0.000 0.905 127 W CA -1.182 56.234 57.345 0.118 0.000 1.872 127 W CB 1.334 30.919 29.460 0.207 0.000 2.092 127 W HN -0.153 nan 8.180 nan 0.000 0.403 128 P HA 0.139 nan 4.420 nan 0.000 0.276 128 P C -0.150 177.068 177.300 -0.136 0.000 1.230 128 P CA 0.078 63.166 63.100 -0.020 0.000 0.776 128 P CB 1.661 33.352 31.700 -0.014 0.000 0.888 129 I N 4.230 124.775 120.570 -0.042 0.000 2.281 129 I HA 0.101 4.278 4.170 0.013 0.000 0.293 129 I C 1.296 177.391 176.117 -0.036 0.000 1.085 129 I CA 0.001 61.267 61.300 -0.056 0.000 1.257 129 I CB -0.242 37.756 38.000 -0.004 0.000 1.430 129 I HN 0.318 nan 8.210 nan 0.000 0.489 130 N N 4.366 123.039 118.700 -0.045 0.000 2.428 130 N HA 0.023 4.770 4.740 0.013 0.000 0.181 130 N C 0.498 176.011 175.510 0.004 0.000 1.028 130 N CA 0.612 53.654 53.050 -0.015 0.000 0.877 130 N CB 0.482 38.960 38.487 -0.015 0.000 1.064 130 N HN 0.283 nan 8.380 nan 0.000 0.434 131 V N 4.667 124.592 119.914 0.018 0.000 2.356 131 V HA 0.241 4.369 4.120 0.013 0.000 0.258 131 V C 0.418 176.531 176.094 0.031 0.000 1.065 131 V CA -0.207 62.114 62.300 0.035 0.000 0.935 131 V CB -0.250 31.611 31.823 0.063 0.000 1.061 131 V HN 0.295 nan 8.190 nan 0.000 0.484 132 R N 3.338 123.849 120.500 0.018 0.000 2.795 132 R HA 0.660 5.008 4.340 0.013 0.000 0.268 132 R C -0.015 176.288 176.300 0.006 0.000 1.041 132 R CA -0.483 55.623 56.100 0.010 0.000 0.927 132 R CB 1.895 32.189 30.300 -0.009 0.000 1.235 132 R HN 0.212 nan 8.270 nan 0.000 0.463 133 V N -3.297 116.618 119.914 0.001 0.000 3.621 133 V HA 0.194 4.321 4.120 0.013 0.000 0.263 133 V C -0.068 176.021 176.094 -0.010 0.000 1.272 133 V CA 0.963 63.262 62.300 -0.003 0.000 1.080 133 V CB -0.824 30.999 31.823 0.000 0.000 0.816 133 V HN 0.859 nan 8.190 nan 0.000 0.451 134 D N -0.845 119.544 120.400 -0.018 0.000 2.566 134 D HA 0.389 5.037 4.640 0.013 0.000 0.254 134 D C 1.101 177.385 176.300 -0.027 0.000 1.090 134 D CA 0.137 54.124 54.000 -0.021 0.000 1.034 134 D CB 1.307 42.090 40.800 -0.027 0.000 1.434 134 D HN -0.007 nan 8.370 nan 0.000 0.509 135 S N -0.898 114.791 115.700 -0.019 0.000 2.474 135 S HA -0.085 4.393 4.470 0.013 0.000 0.235 135 S C 0.685 175.268 174.600 -0.027 0.000 0.997 135 S CA -0.052 58.142 58.200 -0.011 0.000 0.949 135 S CB -0.546 62.660 63.200 0.009 0.000 0.766 135 S HN 0.421 nan 8.310 nan 0.000 0.517 136 R N 2.106 122.553 120.500 -0.088 0.000 2.484 136 R HA 0.169 4.517 4.340 0.013 0.000 0.293 136 R C 0.954 177.116 176.300 -0.231 0.000 1.023 136 R CA 0.754 56.718 56.100 -0.227 0.000 1.037 136 R CB 0.209 30.217 30.300 -0.486 0.000 0.951 136 R HN 0.521 nan 8.270 nan 0.000 0.418 137 T N -0.670 113.816 114.554 -0.113 0.000 3.134 137 T HA 0.119 4.477 4.350 0.013 0.000 0.260 137 T C -0.137 174.617 174.700 0.089 0.000 1.027 137 T CA -0.463 61.636 62.100 -0.001 0.000 0.913 137 T CB -0.151 68.763 68.868 0.076 0.000 1.046 137 T HN 0.548 nan 8.240 nan 0.000 0.553 138 Y N -0.203 120.152 120.300 0.091 0.000 2.468 138 Y HA 0.779 5.337 4.550 0.013 0.000 0.342 138 Y C -0.271 175.724 175.900 0.158 0.000 1.021 138 Y CA -2.661 55.516 58.100 0.127 0.000 1.079 138 Y CB 0.644 39.163 38.460 0.100 0.000 1.226 138 Y HN -0.045 nan 8.280 nan 0.000 0.460 139 L N 3.873 125.317 121.223 0.368 0.000 2.453 139 L HA 0.359 4.707 4.340 0.013 0.000 0.272 139 L C -0.504 176.528 176.870 0.269 0.000 1.182 139 L CA 0.206 55.233 54.840 0.313 0.000 0.858 139 L CB 0.131 42.419 42.059 0.380 0.000 1.120 139 L HN 0.832 nan 8.230 nan 0.000 0.474 140 R N 4.844 125.443 120.500 0.166 0.000 2.750 140 R HA 0.761 5.108 4.340 0.013 0.000 0.281 140 R C -0.942 175.400 176.300 0.070 0.000 0.972 140 R CA -0.941 55.239 56.100 0.133 0.000 0.912 140 R CB 2.065 32.412 30.300 0.079 0.000 1.187 140 R HN 0.647 nan 8.270 nan 0.000 0.464 141 R N -0.104 120.404 120.500 0.015 0.000 2.710 141 R HA 0.364 4.712 4.340 0.013 0.000 0.270 141 R C -1.253 174.961 176.300 -0.143 0.000 1.021 141 R CA -0.726 55.328 56.100 -0.077 0.000 0.889 141 R CB 2.390 32.611 30.300 -0.131 0.000 1.243 141 R HN 0.515 nan 8.270 nan 0.000 0.464 142 S N 2.274 117.833 115.700 -0.236 0.000 2.564 142 S HA 0.260 4.738 4.470 0.013 0.000 0.141 142 S C -0.690 173.618 174.600 -0.485 0.000 1.474 142 S CA -0.599 57.432 58.200 -0.282 0.000 1.236 142 S CB 0.101 63.186 63.200 -0.192 0.000 1.481 142 S HN 0.449 nan 8.310 nan 0.000 0.397 143 L N 2.651 123.468 121.223 -0.678 0.000 2.660 143 L HA 0.209 4.557 4.340 0.013 0.000 0.272 143 L C 1.635 177.752 176.870 -1.255 0.000 1.194 143 L CA 0.988 55.097 54.840 -1.219 0.000 0.945 143 L CB -0.308 41.015 42.059 -1.226 0.000 1.212 143 L HN 0.867 nan 8.230 nan 0.000 0.490 144 G N 2.745 110.419 108.800 -1.877 0.000 2.166 144 G HA2 -0.284 3.683 3.960 0.013 0.000 0.260 144 G HA3 -0.284 3.683 3.960 0.013 0.000 0.260 144 G C 0.903 175.521 174.900 -0.471 0.000 0.986 144 G CA 0.393 44.830 45.100 -1.104 0.000 0.683 144 G HN 0.918 nan 8.290 nan 0.000 0.527 145 G N -0.289 108.245 108.800 -0.443 0.000 2.404 145 G HA2 0.141 4.109 3.960 0.013 0.000 0.213 145 G HA3 0.141 4.109 3.960 0.013 0.000 0.213 145 G C 1.793 176.600 174.900 -0.155 0.000 1.189 145 G CA 1.782 46.736 45.100 -0.244 0.000 0.796 145 G HN 0.655 nan 8.290 nan 0.000 0.532 146 S N -1.353 114.261 115.700 -0.145 0.000 2.458 146 S HA 0.270 4.748 4.470 0.013 0.000 0.223 146 S C 0.265 174.842 174.600 -0.040 0.000 1.019 146 S CA 0.041 58.196 58.200 -0.075 0.000 0.937 146 S CB 0.377 63.541 63.200 -0.059 0.000 0.788 146 S HN 0.117 nan 8.310 nan 0.000 0.511 147 V N 0.665 120.566 119.914 -0.022 0.000 2.638 147 V HA 0.687 4.815 4.120 0.013 0.000 0.306 147 V C 0.588 176.758 176.094 0.126 0.000 1.052 147 V CA -0.488 61.845 62.300 0.055 0.000 0.885 147 V CB 1.564 33.441 31.823 0.090 0.000 0.999 147 V HN 0.178 nan 8.190 nan 0.000 0.424 148 A N 5.198 128.078 122.820 0.101 0.000 1.883 148 A HA 0.064 4.392 4.320 0.013 0.000 0.217 148 A C 0.819 178.541 177.584 0.231 0.000 1.186 148 A CA 1.294 53.405 52.037 0.124 0.000 0.624 148 A CB -0.102 18.939 19.000 0.068 0.000 0.822 148 A HN 0.782 nan 8.150 nan 0.000 0.444 149 E N -1.395 118.910 120.200 0.176 0.000 2.343 149 E HA 0.596 4.954 4.350 0.013 0.000 0.270 149 E C -1.287 175.260 176.600 -0.088 0.000 0.895 149 E CA -0.655 55.801 56.400 0.094 0.000 0.767 149 E CB 1.587 31.306 29.700 0.032 0.000 1.248 149 E HN 0.289 nan 8.360 nan 0.000 0.440 150 L N 1.859 122.882 121.223 -0.335 0.000 2.439 150 L HA 0.351 4.698 4.340 0.013 0.000 0.259 150 L C -2.106 174.609 176.870 -0.258 0.000 1.129 150 L CA -1.844 52.682 54.840 -0.524 0.000 0.803 150 L CB 0.450 42.047 42.059 -0.769 0.000 1.161 150 L HN 0.156 nan 8.230 nan 0.000 0.462 151 P HA 0.029 nan 4.420 nan 0.000 0.267 151 P C -0.705 176.629 177.300 0.055 0.000 1.200 151 P CA -0.207 62.859 63.100 -0.056 0.000 0.772 151 P CB 0.407 32.096 31.700 -0.017 0.000 0.855 152 T N -0.784 113.804 114.554 0.056 0.000 2.927 152 T HA 0.370 4.728 4.350 0.013 0.000 0.281 152 T C 1.173 175.924 174.700 0.085 0.000 0.998 152 T CA -0.610 61.524 62.100 0.056 0.000 1.019 152 T CB 1.260 70.149 68.868 0.035 0.000 1.061 152 T HN 0.095 nan 8.240 nan 0.000 0.518 153 R N 1.077 121.613 120.500 0.060 0.000 2.091 153 R HA 0.028 4.375 4.340 0.013 0.000 0.238 153 R C 2.485 178.824 176.300 0.064 0.000 1.136 153 R CA 2.099 58.234 56.100 0.059 0.000 0.959 153 R CB -1.465 28.854 30.300 0.032 0.000 0.856 153 R HN 0.851 nan 8.270 nan 0.000 0.437 154 A N 0.512 123.363 122.820 0.052 0.000 1.908 154 A HA -0.199 4.128 4.320 0.013 0.000 0.218 154 A C 2.031 179.654 177.584 0.064 0.000 1.181 154 A CA 1.859 53.926 52.037 0.050 0.000 0.627 154 A CB -0.547 18.476 19.000 0.039 0.000 0.818 154 A HN 0.553 nan 8.150 nan 0.000 0.445 155 E N -0.532 119.710 120.200 0.070 0.000 2.072 155 E HA -0.107 4.250 4.350 0.013 0.000 0.191 155 E C 1.976 178.644 176.600 0.113 0.000 0.985 155 E CA 1.193 57.641 56.400 0.080 0.000 0.801 155 E CB -0.250 29.491 29.700 0.067 0.000 0.750 155 E HN 0.394 nan 8.360 nan 0.000 0.452 156 V N 1.805 121.802 119.914 0.139 0.000 2.343 156 V HA -0.227 3.901 4.120 0.013 0.000 0.247 156 V C 2.203 178.385 176.094 0.147 0.000 1.051 156 V CA 1.603 64.005 62.300 0.170 0.000 1.036 156 V CB -0.394 31.533 31.823 0.173 0.000 0.654 156 V HN 0.214 nan 8.190 nan 0.000 0.451 157 E N 0.700 120.966 120.200 0.110 0.000 2.110 157 E HA -0.189 4.169 4.350 0.013 0.000 0.193 157 E C 2.537 179.204 176.600 0.112 0.000 0.988 157 E CA 1.729 58.187 56.400 0.096 0.000 0.804 157 E CB -0.445 29.293 29.700 0.063 0.000 0.745 157 E HN 0.768 nan 8.360 nan 0.000 0.458 158 S N 0.404 116.166 115.700 0.103 0.000 2.382 158 S HA -0.113 4.364 4.470 0.013 0.000 0.228 158 S C 2.251 176.925 174.600 0.123 0.000 1.027 158 S CA 1.353 59.609 58.200 0.094 0.000 0.991 158 S CB -0.548 62.696 63.200 0.074 0.000 0.823 158 S HN 0.054 nan 8.310 nan 0.000 0.469 159 V N 1.994 122.008 119.914 0.167 0.000 2.379 159 V HA 0.004 4.132 4.120 0.013 0.000 0.245 159 V C 2.524 178.861 176.094 0.406 0.000 1.044 159 V CA 1.488 63.930 62.300 0.236 0.000 1.036 159 V CB -0.818 31.145 31.823 0.233 0.000 0.664 159 V HN 0.463 nan 8.190 nan 0.000 0.453 160 L N 0.328 121.777 121.223 0.378 0.000 2.265 160 L HA -0.127 4.221 4.340 0.013 0.000 0.215 160 L C 2.486 179.604 176.870 0.413 0.000 1.117 160 L CA 1.226 56.309 54.840 0.406 0.000 0.782 160 L CB -0.603 41.600 42.059 0.240 0.000 0.914 160 L HN 0.375 nan 8.230 nan 0.000 0.441 161 A N -0.180 122.819 122.820 0.298 0.000 2.167 161 A HA 0.090 4.418 4.320 0.013 0.000 0.214 161 A C 1.157 178.895 177.584 0.256 0.000 1.151 161 A CA 0.044 52.244 52.037 0.271 0.000 0.735 161 A CB -0.415 18.670 19.000 0.141 0.000 0.802 161 A HN 0.283 nan 8.150 nan 0.000 0.467 162 I N 1.118 121.819 120.570 0.219 0.000 2.505 162 I HA 0.000 4.178 4.170 0.013 0.000 0.287 162 I C 1.167 177.271 176.117 -0.021 0.000 1.104 162 I CA -0.339 61.025 61.300 0.107 0.000 1.387 162 I CB 1.058 39.126 38.000 0.112 0.000 1.404 162 I HN 0.112 nan 8.210 nan 0.000 0.528 163 S N 4.737 120.342 115.700 -0.158 0.000 2.371 163 S HA -0.025 4.453 4.470 0.013 0.000 0.224 163 S C 1.104 175.740 174.600 0.060 0.000 1.029 163 S CA 0.646 58.641 58.200 -0.341 0.000 0.978 163 S CB 0.016 63.150 63.200 -0.111 0.000 0.833 163 S HN 0.792 nan 8.310 nan 0.000 0.466 164 A N 0.761 123.673 122.820 0.153 0.000 2.450 164 A HA 0.378 4.705 4.320 0.013 0.000 0.255 164 A C 0.634 178.418 177.584 0.332 0.000 1.096 164 A CA -0.361 51.823 52.037 0.246 0.000 0.778 164 A CB -0.163 18.924 19.000 0.146 0.000 1.031 164 A HN 0.464 nan 8.150 nan 0.000 0.494 165 Y N 1.841 122.320 120.300 0.298 0.000 2.145 165 Y HA -0.065 4.492 4.550 0.013 0.000 0.286 165 Y C 0.625 176.529 175.900 0.007 0.000 1.145 165 Y CA 2.438 60.571 58.100 0.055 0.000 1.148 165 Y CB 0.326 38.832 38.460 0.076 0.000 0.981 165 Y HN 0.710 nan 8.280 nan 0.000 0.507 166 D N -1.404 119.071 120.400 0.125 0.000 2.665 166 D HA 0.454 5.102 4.640 0.013 0.000 0.287 166 D C -1.886 174.520 176.300 0.177 0.000 1.266 166 D CA -0.446 53.602 54.000 0.079 0.000 0.830 166 D CB 1.365 42.262 40.800 0.162 0.000 1.356 166 D HN 0.087 nan 8.370 nan 0.000 0.437 167 L N 0.864 122.077 121.223 -0.015 0.000 2.466 167 L HA 0.445 4.793 4.340 0.013 0.000 0.258 167 L C -2.444 173.917 176.870 -0.849 0.000 0.973 167 L CA -1.872 52.793 54.840 -0.292 0.000 0.826 167 L CB 2.771 44.749 42.059 -0.135 0.000 1.372 167 L HN 0.176 nan 8.230 nan 0.000 0.409 168 P HA 0.044 nan 4.420 nan 0.000 0.267 168 P C -2.174 174.865 177.300 -0.434 0.000 1.200 168 P CA -0.732 61.814 63.100 -0.923 0.000 0.772 168 P CB -0.025 31.400 31.700 -0.458 0.000 0.855 169 P HA 0.004 nan 4.420 nan 0.000 0.256 169 P C -0.604 176.638 177.300 -0.096 0.000 1.335 169 P CA -0.178 62.805 63.100 -0.195 0.000 0.808 169 P CB -0.560 31.079 31.700 -0.101 0.000 1.305 170 Y N 0.003 120.281 120.300 -0.037 0.000 3.037 170 Y HA -0.308 4.250 4.550 0.014 0.000 0.204 170 Y C 0.868 176.731 175.900 -0.062 0.000 1.275 170 Y CA 0.481 58.556 58.100 -0.042 0.000 1.066 170 Y CB -2.418 36.032 38.460 -0.016 0.000 1.305 170 Y HN 0.409 nan 8.280 nan 0.000 0.499 171 N N -2.354 116.346 118.700 -0.000 0.000 3.587 171 N HA 0.316 5.063 4.740 0.013 0.000 0.339 171 N C 0.731 176.146 175.510 -0.158 0.000 1.636 171 N CA -0.304 52.697 53.050 -0.082 0.000 0.788 171 N CB -0.195 38.226 38.487 -0.110 0.000 2.205 171 N HN -0.069 nan 8.380 nan 0.000 0.600 172 S N -1.922 113.591 115.700 -0.312 0.000 2.507 172 S HA 0.062 4.539 4.470 0.013 0.000 0.235 172 S C 1.406 175.892 174.600 -0.189 0.000 0.988 172 S CA 0.770 58.724 58.200 -0.411 0.000 0.944 172 S CB -0.796 61.852 63.200 -0.918 0.000 0.762 172 S HN 0.810 nan 8.310 nan 0.000 0.526 173 A N 0.895 123.619 122.820 -0.161 0.000 2.238 173 A HA 0.462 4.790 4.320 0.013 0.000 0.210 173 A C 1.168 178.698 177.584 -0.090 0.000 1.179 173 A CA -0.170 51.800 52.037 -0.112 0.000 0.827 173 A CB -0.299 18.636 19.000 -0.109 0.000 0.856 173 A HN 0.439 nan 8.150 nan 0.000 0.488 174 S N 1.337 116.980 115.700 -0.095 0.000 2.568 174 S HA 0.203 4.681 4.470 0.013 0.000 0.282 174 S C 0.270 174.850 174.600 -0.033 0.000 1.338 174 S CA -0.150 58.000 58.200 -0.083 0.000 1.045 174 S CB 0.537 63.684 63.200 -0.087 0.000 0.873 174 S HN 0.501 nan 8.310 nan 0.000 0.516 175 E N 0.304 120.508 120.200 0.007 0.000 2.267 175 E HA 0.705 5.062 4.350 0.013 0.000 0.258 175 E C 0.574 177.238 176.600 0.106 0.000 1.074 175 E CA 0.014 56.492 56.400 0.130 0.000 0.915 175 E CB 1.276 31.024 29.700 0.081 0.000 1.186 175 E HN 0.914 nan 8.360 nan 0.000 0.439 176 G N -0.034 108.847 108.800 0.135 0.000 2.570 176 G HA2 -0.240 3.728 3.960 0.013 0.000 0.686 176 G HA3 -0.240 3.728 3.960 0.013 0.000 0.686 176 G C 0.058 175.006 174.900 0.079 0.000 1.257 176 G CA -0.268 44.873 45.100 0.068 0.000 0.846 176 G HN 0.385 nan 8.290 nan 0.000 0.627 177 F N 1.335 121.175 119.950 -0.184 0.000 2.043 177 F HA -0.095 4.438 4.527 0.011 0.000 0.297 177 F C 2.766 178.346 175.800 -0.366 0.000 1.121 177 F CA 2.730 60.542 58.000 -0.313 0.000 1.199 177 F CB -0.122 38.473 39.000 -0.675 0.000 0.968 177 F HN 0.602 nan 8.300 nan 0.000 0.478 178 R N 0.796 120.827 120.500 -0.780 0.000 2.112 178 R HA -0.276 4.072 4.340 0.013 0.000 0.242 178 R C 2.054 178.050 176.300 -0.507 0.000 1.137 178 R CA 2.207 57.814 56.100 -0.822 0.000 0.944 178 R CB -1.453 28.370 30.300 -0.795 0.000 0.857 178 R HN 0.375 nan 8.270 nan 0.000 0.435 179 N N -0.287 118.233 118.700 -0.299 0.000 2.244 179 N HA -0.123 4.625 4.740 0.013 0.000 0.183 179 N C 1.558 176.908 175.510 -0.268 0.000 1.016 179 N CA 1.390 54.313 53.050 -0.211 0.000 0.866 179 N CB -0.153 38.262 38.487 -0.120 0.000 0.980 179 N HN 0.369 nan 8.380 nan 0.000 0.430 180 H N -1.048 117.873 119.070 -0.248 0.000 2.395 180 H HA 0.047 4.610 4.556 0.012 0.000 0.299 180 H C 1.616 176.790 175.328 -0.256 0.000 1.070 180 H CA 0.991 56.925 56.048 -0.190 0.000 1.356 180 H CB -0.094 29.604 29.762 -0.106 0.000 1.401 180 H HN 0.127 nan 8.280 nan 0.000 0.524 181 L N 0.911 121.931 121.223 -0.339 0.000 2.027 181 L HA -0.089 4.259 4.340 0.013 0.000 0.206 181 L C 2.146 178.862 176.870 -0.256 0.000 1.074 181 L CA 1.808 56.433 54.840 -0.357 0.000 0.745 181 L CB -0.625 40.985 42.059 -0.747 0.000 0.898 181 L HN 0.273 nan 8.230 nan 0.000 0.433 182 E N -0.823 119.135 120.200 -0.405 0.000 2.085 182 E HA -0.115 4.243 4.350 0.013 0.000 0.194 182 E C 1.448 177.783 176.600 -0.443 0.000 0.994 182 E CA 1.385 57.418 56.400 -0.612 0.000 0.801 182 E CB -0.207 28.928 29.700 -0.942 0.000 0.743 182 E HN 0.671 nan 8.360 nan 0.000 0.453 183 G N -1.045 107.504 108.800 -0.418 0.000 2.192 183 G HA2 -0.224 3.744 3.960 0.013 0.000 0.193 183 G HA3 -0.224 3.744 3.960 0.013 0.000 0.193 183 G C 0.414 175.070 174.900 -0.406 0.000 0.999 183 G CA 0.128 44.989 45.100 -0.398 0.000 0.659 183 G HN 0.347 nan 8.290 nan 0.000 0.503 184 W N 0.831 121.995 121.300 -0.227 0.000 2.421 184 W HA 0.301 4.968 4.660 0.012 0.000 0.270 184 W C 1.527 177.912 176.519 -0.223 0.000 1.233 184 W CA 0.588 57.811 57.345 -0.203 0.000 1.226 184 W CB 0.169 29.507 29.460 -0.203 0.000 1.121 184 W HN 0.032 nan 8.180 nan 0.000 0.579 185 R N -0.187 120.226 120.500 -0.146 0.000 2.744 185 R HA 0.556 4.904 4.340 0.013 0.000 0.279 185 R C 0.369 176.427 176.300 -0.404 0.000 0.977 185 R CA 0.137 56.075 56.100 -0.269 0.000 0.906 185 R CB 1.319 31.401 30.300 -0.364 0.000 1.197 185 R HN 0.104 nan 8.270 nan 0.000 0.463 186 G N 0.003 108.692 108.800 -0.185 0.000 2.568 186 G HA2 -0.293 3.674 3.960 0.013 0.000 0.222 186 G HA3 -0.293 3.674 3.960 0.013 0.000 0.222 186 G C 0.625 175.521 174.900 -0.008 0.000 1.321 186 G CA -0.137 44.955 45.100 -0.014 0.000 0.893 186 G HN 0.604 nan 8.290 nan 0.000 0.569 187 V N -1.821 118.119 119.914 0.045 0.000 2.688 187 V HA 0.077 4.204 4.120 0.013 0.000 0.256 187 V C 1.108 177.174 176.094 -0.047 0.000 1.084 187 V CA 2.226 64.532 62.300 0.009 0.000 1.103 187 V CB -1.243 30.602 31.823 0.036 0.000 0.688 187 V HN 2.652 nan 8.190 nan 0.000 0.480 188 N N -0.500 118.153 118.700 -0.078 0.000 2.407 188 N HA -0.151 4.596 4.740 0.013 0.000 0.284 188 N C -0.211 175.189 175.510 -0.183 0.000 1.508 188 N CA 0.911 53.868 53.050 -0.154 0.000 0.779 188 N CB -1.197 37.189 38.487 -0.168 0.000 0.916 188 N HN 0.508 nan 8.380 nan 0.000 0.474 189 L N 2.287 123.401 121.223 -0.181 0.000 2.370 189 L HA 0.073 4.420 4.340 0.013 0.000 0.191 189 L C 2.245 178.885 176.870 -0.383 0.000 1.203 189 L CA 0.175 54.870 54.840 -0.241 0.000 0.825 189 L CB -0.919 41.139 42.059 -0.003 0.000 1.048 189 L HN 0.719 nan 8.230 nan 0.000 0.487 190 H N 0.975 119.884 119.070 -0.267 0.000 2.319 190 H HA -0.176 4.387 4.556 0.013 0.000 0.299 190 H C 1.834 177.099 175.328 -0.105 0.000 1.092 190 H CA 2.316 58.281 56.048 -0.138 0.000 1.302 190 H CB 0.048 29.772 29.762 -0.064 0.000 1.373 190 H HN 0.274 nan 8.280 nan 0.000 0.497 191 N N 0.872 119.334 118.700 -0.397 0.000 2.084 191 N HA -0.149 4.599 4.740 0.013 0.000 0.190 191 N C 2.306 177.608 175.510 -0.347 0.000 1.030 191 N CA 1.273 54.040 53.050 -0.472 0.000 0.849 191 N CB -0.591 37.527 38.487 -0.616 0.000 1.012 191 N HN 0.424 nan 8.380 nan 0.000 0.423 192 R N 0.690 120.983 120.500 -0.344 0.000 2.105 192 R HA -0.055 4.292 4.340 0.013 0.000 0.239 192 R C 1.686 177.803 176.300 -0.305 0.000 1.135 192 R CA 0.963 56.896 56.100 -0.278 0.000 0.967 192 R CB -0.188 29.947 30.300 -0.275 0.000 0.861 192 R HN -0.001 nan 8.270 nan 0.000 0.442 193 V N 0.469 120.044 119.914 -0.565 0.000 2.343 193 V HA -0.258 3.870 4.120 0.013 0.000 0.247 193 V C 2.240 178.105 176.094 -0.383 0.000 1.051 193 V CA 1.911 63.780 62.300 -0.720 0.000 1.036 193 V CB -0.749 30.148 31.823 -1.544 0.000 0.654 193 V HN 0.473 nan 8.190 nan 0.000 0.451 194 H N -0.269 118.574 119.070 -0.379 0.000 2.319 194 H HA -0.136 4.428 4.556 0.012 0.000 0.299 194 H C 2.412 177.709 175.328 -0.052 0.000 1.092 194 H CA 2.102 58.062 56.048 -0.147 0.000 1.302 194 H CB -0.213 29.463 29.762 -0.143 0.000 1.373 194 H HN 0.308 nan 8.280 nan 0.000 0.497 195 V N -0.043 119.899 119.914 0.045 0.000 2.343 195 V HA -0.261 3.867 4.120 0.013 0.000 0.247 195 V C 2.282 178.413 176.094 0.061 0.000 1.051 195 V CA 1.840 64.157 62.300 0.028 0.000 1.036 195 V CB -0.714 31.098 31.823 -0.019 0.000 0.654 195 V HN 0.484 nan 8.190 nan 0.000 0.451 196 W N 0.351 121.580 121.300 -0.118 0.000 2.363 196 W HA -0.179 4.489 4.660 0.012 0.000 0.296 196 W C 2.266 178.745 176.519 -0.066 0.000 1.212 196 W CA 1.939 59.227 57.345 -0.094 0.000 1.260 196 W CB -0.140 29.253 29.460 -0.111 0.000 1.131 196 W HN 0.041 nan 8.180 nan 0.000 0.530 197 V N 0.964 121.015 119.914 0.228 0.000 2.358 197 V HA 0.033 4.161 4.120 0.013 0.000 0.246 197 V C 1.702 177.734 176.094 -0.103 0.000 1.047 197 V CA 1.600 63.937 62.300 0.061 0.000 1.035 197 V CB -1.552 30.423 31.823 0.253 0.000 0.658 197 V HN 0.513 nan 8.190 nan 0.000 0.452 198 G N -0.986 107.799 108.800 -0.024 0.000 2.645 198 G HA2 0.241 4.209 3.960 0.013 0.000 0.239 198 G HA3 0.241 4.209 3.960 0.013 0.000 0.239 198 G C 0.602 175.507 174.900 0.010 0.000 1.331 198 G CA -0.364 44.714 45.100 -0.037 0.000 0.890 198 G HN 1.724 nan 8.290 nan 0.000 0.572 199 G N -1.794 107.005 108.800 -0.000 0.000 2.574 199 G HA2 -0.107 3.861 3.960 0.013 0.000 0.282 199 G HA3 -0.107 3.861 3.960 0.013 0.000 0.282 199 G C 0.926 175.862 174.900 0.060 0.000 1.257 199 G CA 1.525 46.641 45.100 0.028 0.000 0.956 199 G HN 1.747 nan 8.290 nan 0.000 0.560 200 Q N -1.071 118.779 119.800 0.084 0.000 2.234 200 Q HA 0.104 4.452 4.340 0.013 0.000 0.206 200 Q C 2.836 178.931 176.000 0.160 0.000 0.980 200 Q CA 1.887 57.755 55.803 0.107 0.000 0.869 200 Q CB -0.147 28.667 28.738 0.127 0.000 0.912 200 Q HN 0.482 nan 8.270 nan 0.000 0.436 201 M N -0.707 119.010 119.600 0.194 0.000 2.346 201 M HA -0.052 4.435 4.480 0.013 0.000 0.263 201 M C 1.381 177.884 176.300 0.338 0.000 1.064 201 M CA 1.128 56.608 55.300 0.301 0.000 1.083 201 M CB -0.680 32.078 32.600 0.263 0.000 1.399 201 M HN 0.245 nan 8.290 nan 0.000 0.435 202 A N -0.563 122.367 122.820 0.184 0.000 2.275 202 A HA 0.137 4.465 4.320 0.013 0.000 0.212 202 A C 1.139 178.767 177.584 0.074 0.000 1.201 202 A CA 0.628 52.737 52.037 0.120 0.000 0.843 202 A CB -0.480 18.557 19.000 0.061 0.000 0.873 202 A HN 0.492 nan 8.150 nan 0.000 0.492 203 T N -5.712 108.900 114.554 0.096 0.000 2.905 203 T HA 0.532 4.890 4.350 0.013 0.000 0.283 203 T C 1.336 176.092 174.700 0.094 0.000 1.031 203 T CA 0.174 62.315 62.100 0.069 0.000 1.002 203 T CB 1.155 70.058 68.868 0.058 0.000 1.200 203 T HN 0.235 nan 8.240 nan 0.000 0.560 204 G N -0.211 108.634 108.800 0.074 0.000 2.470 204 G HA2 -0.019 3.949 3.960 0.013 0.000 0.220 204 G HA3 -0.019 3.949 3.960 0.013 0.000 0.220 204 G C 1.046 176.062 174.900 0.192 0.000 1.121 204 G CA 0.927 46.089 45.100 0.103 0.000 0.766 204 G HN 1.284 nan 8.290 nan 0.000 0.553 205 V N 0.201 120.195 119.914 0.134 0.000 3.095 205 V HA 0.280 4.408 4.120 0.013 0.000 0.388 205 V C 1.861 178.008 176.094 0.089 0.000 1.286 205 V CA 0.389 62.761 62.300 0.120 0.000 1.406 205 V CB -0.421 31.454 31.823 0.086 0.000 1.363 205 V HN 0.286 nan 8.190 nan 0.000 0.532 206 S N 1.200 116.966 115.700 0.109 0.000 2.400 206 S HA -0.059 4.419 4.470 0.013 0.000 0.232 206 S C -0.369 174.197 174.600 -0.057 0.000 1.025 206 S CA 1.414 59.708 58.200 0.157 0.000 0.993 206 S CB -1.746 61.727 63.200 0.456 0.000 0.808 206 S HN 0.618 nan 8.310 nan 0.000 0.478 207 P HA 0.030 nan 4.420 nan 0.000 0.236 207 P C 0.847 178.144 177.300 -0.005 0.000 1.172 207 P CA 0.604 63.199 63.100 -0.843 0.000 0.759 207 P CB -0.299 30.747 31.700 -1.091 0.000 0.843 208 N N -0.475 118.319 118.700 0.156 0.000 2.364 208 N HA -0.109 4.639 4.740 0.013 0.000 0.183 208 N C 0.436 176.277 175.510 0.551 0.000 1.022 208 N CA 1.145 54.420 53.050 0.376 0.000 0.883 208 N CB -0.426 38.203 38.487 0.238 0.000 0.965 208 N HN 0.187 nan 8.380 nan 0.000 0.438 209 D N -0.033 120.579 120.400 0.353 0.000 2.274 209 D HA 0.174 4.822 4.640 0.013 0.000 0.239 209 D C -1.827 174.607 176.300 0.224 0.000 1.104 209 D CA -2.216 51.944 54.000 0.266 0.000 0.840 209 D CB 1.761 42.700 40.800 0.231 0.000 1.100 209 D HN -0.057 nan 8.370 nan 0.000 0.477 210 P HA -0.151 nan 4.420 nan 0.000 0.220 210 P C 1.486 178.953 177.300 0.278 0.000 1.144 210 P CA 0.348 63.555 63.100 0.178 0.000 0.800 210 P CB 0.390 31.811 31.700 -0.465 0.000 0.772 211 V N -1.120 118.867 119.914 0.122 0.000 2.720 211 V HA -0.225 3.903 4.120 0.013 0.000 0.256 211 V C 1.935 178.186 176.094 0.262 0.000 1.082 211 V CA 1.289 63.653 62.300 0.106 0.000 1.101 211 V CB -1.291 30.565 31.823 0.053 0.000 0.693 211 V HN -0.005 nan 8.190 nan 0.000 0.479 212 F N 0.306 120.281 119.950 0.042 0.000 2.087 212 F HA -0.251 4.282 4.527 0.009 0.000 0.299 212 F C 1.720 177.516 175.800 -0.006 0.000 1.100 212 F CA 2.408 60.379 58.000 -0.048 0.000 1.226 212 F CB -0.475 38.290 39.000 -0.392 0.000 0.983 212 F HN 0.336 nan 8.300 nan 0.000 0.479 213 W N -0.113 121.462 121.300 0.459 0.000 2.388 213 W HA -0.097 4.576 4.660 0.023 0.000 0.294 213 W C 2.046 178.730 176.519 0.274 0.000 1.212 213 W CA 0.361 57.902 57.345 0.327 0.000 1.271 213 W CB -0.889 28.753 29.460 0.303 0.000 1.126 213 W HN 0.010 nan 8.180 nan 0.000 0.535 214 L N -0.500 120.994 121.223 0.452 0.000 2.093 214 L HA -0.199 4.149 4.340 0.013 0.000 0.208 214 L C 2.473 179.626 176.870 0.472 0.000 1.085 214 L CA 1.943 57.006 54.840 0.372 0.000 0.755 214 L CB -1.576 40.598 42.059 0.192 0.000 0.904 214 L HN 0.084 nan 8.230 nan 0.000 0.435 215 H N -1.054 118.231 119.070 0.358 0.000 2.293 215 H HA -0.159 4.405 4.556 0.014 0.000 0.300 215 H C 2.251 177.677 175.328 0.165 0.000 1.082 215 H CA 1.968 58.219 56.048 0.339 0.000 1.308 215 H CB -0.196 29.637 29.762 0.119 0.000 1.375 215 H HN 0.335 nan 8.280 nan 0.000 0.495 216 H N -0.441 118.552 119.070 -0.129 0.000 2.491 216 H HA 0.049 4.613 4.556 0.012 0.000 0.290 216 H C 2.095 177.462 175.328 0.066 0.000 1.050 216 H CA 0.977 56.913 56.048 -0.188 0.000 1.309 216 H CB -0.172 29.429 29.762 -0.268 0.000 1.392 216 H HN 0.551 nan 8.280 nan 0.000 0.554 217 A N 0.271 123.266 122.820 0.291 0.000 1.968 217 A HA -0.191 4.136 4.320 0.013 0.000 0.217 217 A C 2.125 179.879 177.584 0.285 0.000 1.169 217 A CA 0.995 53.228 52.037 0.326 0.000 0.638 217 A CB -0.620 18.612 19.000 0.386 0.000 0.812 217 A HN 0.408 nan 8.150 nan 0.000 0.446 218 Y N 0.179 120.541 120.300 0.103 0.000 2.286 218 Y HA -0.034 4.523 4.550 0.011 0.000 0.293 218 Y C 2.283 178.099 175.900 -0.140 0.000 1.124 218 Y CA 1.183 59.206 58.100 -0.129 0.000 1.178 218 Y CB -0.266 38.039 38.460 -0.257 0.000 1.010 218 Y HN 0.049 nan 8.280 nan 0.000 0.536 219 V N 0.536 120.382 119.914 -0.114 0.000 2.332 219 V HA -0.312 3.816 4.120 0.013 0.000 0.248 219 V C 2.030 178.092 176.094 -0.053 0.000 1.055 219 V CA 2.374 64.596 62.300 -0.131 0.000 1.038 219 V CB -0.711 30.988 31.823 -0.205 0.000 0.651 219 V HN 0.403 nan 8.190 nan 0.000 0.450 220 D N -0.198 120.240 120.400 0.064 0.000 2.144 220 D HA -0.221 4.426 4.640 0.013 0.000 0.199 220 D C 2.238 178.639 176.300 0.168 0.000 0.984 220 D CA 1.403 55.559 54.000 0.261 0.000 0.834 220 D CB -0.138 40.874 40.800 0.353 0.000 0.955 220 D HN 0.373 nan 8.370 nan 0.000 0.465 221 K N -0.141 120.175 120.400 -0.140 0.000 2.097 221 K HA -0.083 4.245 4.320 0.013 0.000 0.205 221 K C 2.152 178.462 176.600 -0.484 0.000 1.050 221 K CA 0.733 56.623 56.287 -0.663 0.000 0.938 221 K CB -0.099 31.714 32.500 -1.144 0.000 0.718 221 K HN 0.224 nan 8.250 nan 0.000 0.442 222 L N -0.105 120.874 121.223 -0.407 0.000 2.131 222 L HA -0.181 4.167 4.340 0.013 0.000 0.210 222 L C 2.345 179.379 176.870 0.272 0.000 1.092 222 L CA 0.830 55.566 54.840 -0.174 0.000 0.759 222 L CB -0.474 41.455 42.059 -0.217 0.000 0.903 222 L HN 0.446 nan 8.230 nan 0.000 0.435 223 W N 1.133 122.518 121.300 0.142 0.000 2.381 223 W HA -0.161 4.507 4.660 0.014 0.000 0.301 223 W C 2.476 179.171 176.519 0.293 0.000 1.205 223 W CA 1.304 58.863 57.345 0.357 0.000 1.285 223 W CB -0.480 29.161 29.460 0.301 0.000 1.133 223 W HN 0.098 nan 8.180 nan 0.000 0.521 224 A N 0.213 123.091 122.820 0.097 0.000 1.933 224 A HA -0.213 4.115 4.320 0.013 0.000 0.218 224 A C 1.909 179.485 177.584 -0.013 0.000 1.175 224 A CA 1.899 53.886 52.037 -0.084 0.000 0.628 224 A CB -0.762 18.057 19.000 -0.302 0.000 0.814 224 A HN 0.458 nan 8.150 nan 0.000 0.444 225 E N -1.743 118.436 120.200 -0.036 0.000 2.106 225 E HA -0.206 4.151 4.350 0.013 0.000 0.192 225 E C 1.725 178.348 176.600 0.038 0.000 0.984 225 E CA 1.125 57.502 56.400 -0.039 0.000 0.806 225 E CB -0.234 29.412 29.700 -0.090 0.000 0.750 225 E HN 0.873 nan 8.360 nan 0.000 0.458 226 W N 2.034 123.289 121.300 -0.075 0.000 2.363 226 W HA -0.211 4.455 4.660 0.010 0.000 0.296 226 W C 1.928 178.428 176.519 -0.031 0.000 1.212 226 W CA 1.462 58.715 57.345 -0.154 0.000 1.260 226 W CB 0.042 29.102 29.460 -0.666 0.000 1.131 226 W HN 0.013 nan 8.180 nan 0.000 0.530 227 Q N -0.134 119.769 119.800 0.172 0.000 2.124 227 Q HA -0.206 4.142 4.340 0.013 0.000 0.202 227 Q C 2.298 178.182 176.000 -0.193 0.000 0.977 227 Q CA 1.385 57.162 55.803 -0.043 0.000 0.850 227 Q CB -0.285 28.508 28.738 0.091 0.000 0.901 227 Q HN 0.185 nan 8.270 nan 0.000 0.429 228 R N 0.346 120.764 120.500 -0.137 0.000 2.115 228 R HA -0.012 4.335 4.340 0.013 0.000 0.230 228 R C 1.996 178.146 176.300 -0.252 0.000 1.111 228 R CA 0.919 56.930 56.100 -0.149 0.000 0.976 228 R CB -0.213 30.031 30.300 -0.094 0.000 0.870 228 R HN 0.254 nan 8.270 nan 0.000 0.445 229 R N -0.066 120.209 120.500 -0.376 0.000 2.153 229 R HA 0.008 4.356 4.340 0.013 0.000 0.218 229 R C 0.190 175.966 176.300 -0.873 0.000 1.072 229 R CA 0.736 56.478 56.100 -0.596 0.000 0.990 229 R CB 0.136 30.018 30.300 -0.697 0.000 0.889 229 R HN 0.355 nan 8.270 nan 0.000 0.452 230 H N -0.239 118.500 119.070 -0.551 0.000 2.348 230 H HA 0.213 4.776 4.556 0.012 0.000 0.232 230 H C -2.007 173.047 175.328 -0.456 0.000 1.419 230 H CA -1.976 53.728 56.048 -0.574 0.000 1.416 230 H CB 1.365 30.558 29.762 -0.948 0.000 1.510 230 H HN -0.023 nan 8.280 nan 0.000 0.507 231 P HA -0.134 nan 4.420 nan 0.000 0.220 231 P C 1.114 178.367 177.300 -0.078 0.000 1.148 231 P CA 1.129 64.150 63.100 -0.131 0.000 0.803 231 P CB 0.325 31.962 31.700 -0.105 0.000 0.782 232 D N -2.127 118.235 120.400 -0.063 0.000 2.340 232 D HA 0.047 4.694 4.640 0.013 0.000 0.220 232 D C 0.069 176.378 176.300 0.015 0.000 1.039 232 D CA 0.184 54.175 54.000 -0.015 0.000 0.866 232 D CB -0.344 40.453 40.800 -0.005 0.000 0.913 232 D HN -0.025 nan 8.370 nan 0.000 0.523 233 S N -0.379 115.312 115.700 -0.016 0.000 2.509 233 S HA 0.789 5.267 4.470 0.013 0.000 0.297 233 S C -0.342 174.392 174.600 0.224 0.000 1.118 233 S CA -0.554 57.701 58.200 0.093 0.000 1.074 233 S CB 1.907 65.106 63.200 -0.000 0.000 1.038 233 S HN 0.479 nan 8.310 nan 0.000 0.498 234 A N 1.572 124.601 122.820 0.348 0.000 2.583 234 A HA 0.685 5.013 4.320 0.013 0.000 0.289 234 A C -1.465 176.280 177.584 0.268 0.000 1.151 234 A CA -0.772 51.469 52.037 0.340 0.000 0.695 234 A CB 0.366 19.489 19.000 0.206 0.000 1.290 234 A HN 0.763 nan 8.150 nan 0.000 0.419 235 Y N 0.867 121.134 120.300 -0.055 0.000 2.712 235 Y HA 0.325 4.884 4.550 0.016 0.000 0.333 235 Y C 0.234 176.074 175.900 -0.100 0.000 1.225 235 Y CA 1.528 59.386 58.100 -0.404 0.000 1.499 235 Y CB 0.428 38.707 38.460 -0.301 0.000 1.288 235 Y HN 0.854 nan 8.280 nan 0.000 0.575 236 V N 4.923 124.567 119.914 -0.450 0.000 3.078 236 V HA 0.684 4.812 4.120 0.013 0.000 0.311 236 V C -2.822 172.938 176.094 -0.556 0.000 1.138 236 V CA -2.647 59.546 62.300 -0.178 0.000 1.007 236 V CB 1.766 33.656 31.823 0.112 0.000 1.045 236 V HN 0.671 nan 8.190 nan 0.000 0.432 237 P HA 0.273 nan 4.420 nan 0.000 0.274 237 P C 0.144 177.462 177.300 0.029 0.000 1.246 237 P CA 0.142 63.115 63.100 -0.212 0.000 0.795 237 P CB 0.952 32.442 31.700 -0.349 0.000 1.006 238 T N -2.605 111.992 114.554 0.072 0.000 3.268 238 T HA 0.592 4.949 4.350 0.013 0.000 0.258 238 T C 0.310 175.055 174.700 0.076 0.000 0.966 238 T CA -0.398 61.762 62.100 0.100 0.000 0.952 238 T CB -1.195 67.734 68.868 0.103 0.000 1.132 238 T HN 0.804 nan 8.240 nan 0.000 0.536 239 G N -0.639 108.199 108.800 0.064 0.000 2.542 239 G HA2 0.472 4.440 3.960 0.013 0.000 0.391 239 G HA3 0.472 4.440 3.960 0.013 0.000 0.391 239 G C 0.378 175.309 174.900 0.052 0.000 1.551 239 G CA -0.256 44.877 45.100 0.056 0.000 0.946 239 G HN 1.388 nan 8.290 nan 0.000 0.662 240 G N 0.542 109.371 108.800 0.048 0.000 2.295 240 G HA2 0.076 4.044 3.960 0.013 0.000 0.287 240 G HA3 0.076 4.044 3.960 0.013 0.000 0.287 240 G C 0.333 175.263 174.900 0.051 0.000 1.055 240 G CA 1.014 46.142 45.100 0.047 0.000 0.922 240 G HN 1.710 nan 8.290 nan 0.000 0.503 241 T N 2.599 117.181 114.554 0.047 0.000 2.770 241 T HA 0.530 4.888 4.350 0.013 0.000 0.297 241 T C -1.867 172.862 174.700 0.050 0.000 0.997 241 T CA -0.953 61.179 62.100 0.054 0.000 0.949 241 T CB 2.280 71.165 68.868 0.028 0.000 0.941 241 T HN 0.236 nan 8.240 nan 0.000 0.457 242 P HA 0.145 nan 4.420 nan 0.000 0.266 242 P C 0.181 177.507 177.300 0.043 0.000 1.195 242 P CA 0.233 63.358 63.100 0.042 0.000 0.768 242 P CB 0.451 32.172 31.700 0.035 0.000 0.838 243 D N -1.461 118.961 120.400 0.036 0.000 2.978 243 D HA -0.134 4.514 4.640 0.013 0.000 0.205 243 D C -0.038 176.288 176.300 0.044 0.000 1.093 243 D CA 1.024 55.043 54.000 0.032 0.000 1.006 243 D CB -1.402 39.411 40.800 0.022 0.000 1.116 243 D HN 0.188 nan 8.370 nan 0.000 0.419 244 V N 0.654 120.598 119.914 0.049 0.000 2.769 244 V HA 0.449 4.577 4.120 0.013 0.000 0.312 244 V C 0.558 176.690 176.094 0.063 0.000 1.061 244 V CA -0.963 61.366 62.300 0.047 0.000 0.931 244 V CB 2.519 34.343 31.823 0.003 0.000 1.010 244 V HN -0.113 nan 8.190 nan 0.000 0.433 245 V N 3.784 123.763 119.914 0.107 0.000 2.405 245 V HA 0.177 4.305 4.120 0.013 0.000 0.264 245 V C 0.340 176.541 176.094 0.178 0.000 1.048 245 V CA -0.274 62.113 62.300 0.145 0.000 0.966 245 V CB 0.259 32.198 31.823 0.194 0.000 1.015 245 V HN 0.824 nan 8.190 nan 0.000 0.477 246 D N 2.805 123.280 120.400 0.126 0.000 2.358 246 D HA 0.088 4.736 4.640 0.013 0.000 0.244 246 D C 1.181 177.576 176.300 0.159 0.000 1.163 246 D CA -0.455 53.634 54.000 0.149 0.000 0.945 246 D CB 1.860 42.709 40.800 0.082 0.000 1.152 246 D HN 0.395 nan 8.370 nan 0.000 0.451 247 L N 2.347 123.694 121.223 0.206 0.000 2.010 247 L HA -0.263 4.084 4.340 0.013 0.000 0.219 247 L C 1.197 178.033 176.870 -0.057 0.000 1.077 247 L CA 1.933 56.775 54.840 0.004 0.000 0.773 247 L CB -0.365 41.769 42.059 0.125 0.000 0.892 247 L HN 0.329 nan 8.230 nan 0.000 0.436 248 N N -0.112 118.595 118.700 0.012 0.000 2.276 248 N HA 0.099 4.847 4.740 0.013 0.000 0.212 248 N C -0.332 175.193 175.510 0.024 0.000 1.127 248 N CA 0.107 53.162 53.050 0.009 0.000 0.834 248 N CB 0.106 38.606 38.487 0.022 0.000 1.014 248 N HN 0.594 nan 8.380 nan 0.000 0.491 249 E N 0.396 120.617 120.200 0.035 0.000 2.283 249 E HA 0.184 4.542 4.350 0.013 0.000 0.271 249 E C 0.185 176.827 176.600 0.069 0.000 1.031 249 E CA -0.401 56.033 56.400 0.057 0.000 0.868 249 E CB 1.178 30.921 29.700 0.072 0.000 1.094 249 E HN 0.139 nan 8.360 nan 0.000 0.401 250 T N -0.344 114.263 114.554 0.088 0.000 2.904 250 T HA 0.448 4.805 4.350 0.013 0.000 0.290 250 T C 0.223 175.027 174.700 0.174 0.000 1.018 250 T CA -0.636 61.537 62.100 0.121 0.000 1.075 250 T CB 0.692 69.632 68.868 0.120 0.000 0.986 250 T HN 0.286 nan 8.240 nan 0.000 0.523 251 M N 1.864 121.616 119.600 0.253 0.000 2.404 251 M HA 0.397 4.885 4.480 0.013 0.000 0.338 251 M C 0.233 176.764 176.300 0.385 0.000 1.150 251 M CA -0.804 54.712 55.300 0.360 0.000 1.016 251 M CB 1.943 34.848 32.600 0.508 0.000 1.672 251 M HN 0.597 nan 8.290 nan 0.000 0.448 252 K N 2.657 123.251 120.400 0.322 0.000 2.118 252 K HA 0.282 4.610 4.320 0.013 0.000 0.264 252 K C -1.674 174.902 176.600 -0.039 0.000 1.000 252 K CA -1.523 54.904 56.287 0.232 0.000 0.929 252 K CB 0.912 33.624 32.500 0.354 0.000 1.021 252 K HN 0.332 nan 8.250 nan 0.000 0.463 253 P HA -0.097 nan 4.420 nan 0.000 0.235 253 P C 0.558 177.694 177.300 -0.273 0.000 1.177 253 P CA 0.849 63.795 63.100 -0.255 0.000 0.785 253 P CB 0.170 31.710 31.700 -0.266 0.000 0.885 254 W N 1.212 122.558 121.300 0.075 0.000 2.358 254 W HA -0.101 4.573 4.660 0.023 0.000 0.303 254 W C 1.007 177.560 176.519 0.056 0.000 1.208 254 W CA 0.671 58.040 57.345 0.040 0.000 1.274 254 W CB -2.053 27.404 29.460 -0.005 0.000 1.138 254 W HN 0.146 nan 8.180 nan 0.000 0.515 255 N N -1.268 117.616 118.700 0.306 0.000 2.961 255 N HA -0.194 4.554 4.740 0.013 0.000 0.223 255 N C 0.832 176.447 175.510 0.176 0.000 0.866 255 N CA 2.532 55.704 53.050 0.202 0.000 1.030 255 N CB -1.944 36.624 38.487 0.134 0.000 1.037 255 N HN 0.382 nan 8.380 nan 0.000 0.608 256 T N -2.961 111.712 114.554 0.198 0.000 3.092 256 T HA 0.531 4.889 4.350 0.013 0.000 0.258 256 T C 0.332 175.089 174.700 0.095 0.000 1.031 256 T CA 0.047 62.224 62.100 0.128 0.000 0.925 256 T CB 0.736 69.671 68.868 0.113 0.000 1.036 256 T HN 0.109 nan 8.240 nan 0.000 0.544 257 V N 1.109 121.090 119.914 0.111 0.000 2.925 257 V HA 0.723 4.851 4.120 0.013 0.000 0.311 257 V C -1.549 174.578 176.094 0.056 0.000 1.104 257 V CA -1.244 61.078 62.300 0.037 0.000 0.954 257 V CB 2.304 34.078 31.823 -0.082 0.000 1.022 257 V HN 0.484 nan 8.190 nan 0.000 0.427 258 R N 4.764 125.274 120.500 0.017 0.000 2.832 258 R HA 0.542 4.889 4.340 0.013 0.000 0.271 258 R C -2.175 174.093 176.300 -0.054 0.000 0.996 258 R CA -1.848 54.254 56.100 0.002 0.000 0.977 258 R CB 1.034 31.330 30.300 -0.006 0.000 1.168 258 R HN 0.360 nan 8.270 nan 0.000 0.482 259 P HA -0.256 nan 4.420 nan 0.000 0.216 259 P C 0.929 178.115 177.300 -0.191 0.000 1.150 259 P CA 1.822 64.759 63.100 -0.271 0.000 0.843 259 P CB 0.071 31.267 31.700 -0.841 0.000 0.787 260 A N -0.131 122.589 122.820 -0.166 0.000 1.978 260 A HA -0.223 4.105 4.320 0.013 0.000 0.220 260 A C 1.841 179.407 177.584 -0.030 0.000 1.170 260 A CA 1.923 53.913 52.037 -0.079 0.000 0.636 260 A CB -1.244 17.726 19.000 -0.049 0.000 0.810 260 A HN 0.158 nan 8.150 nan 0.000 0.448 261 D N -0.857 119.533 120.400 -0.016 0.000 2.355 261 D HA 0.079 4.727 4.640 0.013 0.000 0.218 261 D C 1.118 177.471 176.300 0.088 0.000 1.004 261 D CA 0.655 54.668 54.000 0.021 0.000 0.880 261 D CB 0.187 41.001 40.800 0.024 0.000 0.911 261 D HN 0.474 nan 8.370 nan 0.000 0.528 262 L N -0.058 121.206 121.223 0.069 0.000 2.858 262 L HA 0.178 4.526 4.340 0.013 0.000 0.251 262 L C 2.067 178.984 176.870 0.079 0.000 1.149 262 L CA 0.016 54.928 54.840 0.120 0.000 0.955 262 L CB 0.427 42.533 42.059 0.080 0.000 1.289 262 L HN -0.129 nan 8.230 nan 0.000 0.542 263 L N -0.413 120.830 121.223 0.033 0.000 2.042 263 L HA -0.128 4.219 4.340 0.013 0.000 0.210 263 L C 0.816 177.561 176.870 -0.207 0.000 1.076 263 L CA 1.078 55.870 54.840 -0.081 0.000 0.749 263 L CB -0.375 41.698 42.059 0.025 0.000 0.893 263 L HN 0.255 nan 8.230 nan 0.000 0.432 264 D N -0.189 120.139 120.400 -0.120 0.000 2.411 264 D HA -0.001 4.647 4.640 0.013 0.000 0.225 264 D C 1.442 177.621 176.300 -0.201 0.000 1.156 264 D CA -0.279 53.613 54.000 -0.180 0.000 0.874 264 D CB 0.563 41.247 40.800 -0.193 0.000 1.034 264 D HN 0.222 nan 8.370 nan 0.000 0.502 265 H N 1.885 120.814 119.070 -0.235 0.000 2.457 265 H HA -0.124 4.438 4.556 0.011 0.000 0.294 265 H C 1.319 176.361 175.328 -0.477 0.000 1.064 265 H CA 1.572 57.400 56.048 -0.365 0.000 1.330 265 H CB -0.830 28.676 29.762 -0.427 0.000 1.395 265 H HN 0.427 nan 8.280 nan 0.000 0.541 266 T N -1.435 112.523 114.554 -0.992 0.000 2.996 266 T HA 0.053 4.411 4.350 0.013 0.000 0.271 266 T C 2.114 176.545 174.700 -0.449 0.000 1.126 266 T CA 0.920 62.628 62.100 -0.653 0.000 1.103 266 T CB -0.526 68.024 68.868 -0.530 0.000 0.870 266 T HN 0.499 nan 8.240 nan 0.000 0.528 267 A N -0.242 122.266 122.820 -0.519 0.000 2.119 267 A HA 0.225 4.553 4.320 0.013 0.000 0.217 267 A C 1.630 178.784 177.584 -0.717 0.000 1.153 267 A CA 0.631 52.289 52.037 -0.631 0.000 0.692 267 A CB -0.522 17.983 19.000 -0.824 0.000 0.799 267 A HN 0.724 nan 8.150 nan 0.000 0.458 268 Y N -2.643 117.483 120.300 -0.289 0.000 2.638 268 Y HA 0.337 4.878 4.550 -0.015 0.000 0.275 268 Y C 0.415 176.295 175.900 -0.033 0.000 1.122 268 Y CA -0.149 57.862 58.100 -0.149 0.000 1.266 268 Y CB 0.363 38.772 38.460 -0.085 0.000 1.317 268 Y HN 0.421 nan 8.280 nan 0.000 0.501 269 Y N -2.338 117.999 120.300 0.062 0.000 2.750 269 Y HA 0.667 5.213 4.550 -0.006 0.000 0.335 269 Y C -0.722 175.134 175.900 -0.072 0.000 1.252 269 Y CA -1.783 56.298 58.100 -0.032 0.000 1.064 269 Y CB 0.742 39.160 38.460 -0.070 0.000 1.321 269 Y HN -0.129 nan 8.280 nan 0.000 0.451 270 T N -1.588 113.018 114.554 0.087 0.000 2.887 270 T HA 0.775 5.132 4.350 0.013 0.000 0.292 270 T C -1.285 173.379 174.700 -0.061 0.000 1.087 270 T CA -0.782 61.345 62.100 0.045 0.000 1.009 270 T CB 1.920 70.829 68.868 0.069 0.000 1.203 270 T HN 0.510 nan 8.240 nan 0.000 0.518 271 F N 1.153 121.259 119.950 0.259 0.000 2.483 271 F HA 0.346 4.890 4.527 0.028 0.000 0.329 271 F C 1.641 177.552 175.800 0.184 0.000 1.064 271 F CA -0.837 57.296 58.000 0.222 0.000 0.986 271 F CB 1.248 40.326 39.000 0.131 0.000 1.218 271 F HN 0.769 nan 8.300 nan 0.000 0.484 272 D N 0.597 121.247 120.400 0.417 0.000 2.178 272 D HA 0.020 4.667 4.640 0.013 0.000 0.201 272 D C 0.110 176.544 176.300 0.222 0.000 0.980 272 D CA 1.095 55.249 54.000 0.256 0.000 0.842 272 D CB -0.107 40.820 40.800 0.212 0.000 0.948 272 D HN 0.440 nan 8.370 nan 0.000 0.472 273 A N -0.797 122.181 122.820 0.264 0.000 2.532 273 A HA 0.545 4.873 4.320 0.013 0.000 0.296 273 A C -1.632 176.021 177.584 0.116 0.000 1.058 273 A CA -0.773 51.363 52.037 0.165 0.000 0.729 273 A CB 1.152 20.226 19.000 0.123 0.000 1.285 273 A HN 0.117 nan 8.150 nan 0.000 0.396 274 L N 0.000 121.271 121.223 0.080 0.000 2.949 274 L HA 0.000 4.348 4.340 0.013 0.000 0.249 274 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 274 L CB 0.000 42.104 42.059 0.075 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502