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 2zwd_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 0.000 174.743 174.700 0.071 0.000 1.109 2 T CA 0.000 62.138 62.100 0.062 0.000 1.349 2 T CB 0.000 68.906 68.868 0.063 0.000 0.612 3 V N 2.142 122.083 119.914 0.046 0.000 2.417 3 V HA 0.573 4.701 4.120 0.013 0.000 0.291 3 V C 0.120 176.235 176.094 0.035 0.000 1.024 3 V CA -0.903 61.427 62.300 0.050 0.000 0.861 3 V CB 1.595 33.453 31.823 0.058 0.000 0.985 3 V HN 0.361 nan 8.190 nan 0.000 0.436 4 R N 3.906 124.419 120.500 0.021 0.000 2.254 4 R HA 0.528 4.876 4.340 0.013 0.000 0.318 4 R C -0.581 175.882 176.300 0.272 0.000 1.031 4 R CA -0.538 55.611 56.100 0.082 0.000 0.905 4 R CB 1.407 31.697 30.300 -0.017 0.000 1.050 4 R HN 0.621 nan 8.270 nan 0.000 0.456 5 K N 1.619 122.084 120.400 0.108 0.000 2.208 5 K HA 0.179 4.507 4.320 0.013 0.000 0.247 5 K C -0.197 176.109 176.600 -0.490 0.000 0.953 5 K CA -1.027 55.239 56.287 -0.035 0.000 0.837 5 K CB 1.280 33.746 32.500 -0.057 0.000 1.131 5 K HN 0.346 nan 8.250 nan 0.000 0.431 6 N N 2.526 120.744 118.700 -0.803 0.000 2.411 6 N HA -0.103 4.645 4.740 0.013 0.000 0.261 6 N C 0.784 176.021 175.510 -0.454 0.000 1.248 6 N CA 0.489 52.904 53.050 -1.059 0.000 0.885 6 N CB 1.094 39.268 38.487 -0.523 0.000 1.062 6 N HN 0.591 nan 8.380 nan 0.000 0.471 7 Q N 4.292 123.887 119.800 -0.342 0.000 2.173 7 Q HA -0.191 4.157 4.340 0.013 0.000 0.208 7 Q C 1.553 177.549 176.000 -0.006 0.000 0.989 7 Q CA 2.433 58.188 55.803 -0.079 0.000 0.872 7 Q CB -0.654 28.024 28.738 -0.099 0.000 0.909 7 Q HN 0.592 nan 8.270 nan 0.000 0.420 8 A N 0.528 123.303 122.820 -0.074 0.000 2.121 8 A HA -0.084 4.244 4.320 0.013 0.000 0.218 8 A C 2.076 179.637 177.584 -0.038 0.000 1.154 8 A CA 1.520 53.538 52.037 -0.032 0.000 0.679 8 A CB -0.790 18.187 19.000 -0.038 0.000 0.795 8 A HN 0.658 nan 8.150 nan 0.000 0.458 9 T N -2.772 111.740 114.554 -0.071 0.000 3.069 9 T HA 0.448 4.806 4.350 0.013 0.000 0.252 9 T C 0.433 175.090 174.700 -0.072 0.000 1.053 9 T CA -0.379 61.684 62.100 -0.062 0.000 0.964 9 T CB -0.444 68.387 68.868 -0.062 0.000 1.005 9 T HN 0.201 nan 8.240 nan 0.000 0.532 10 L N 3.383 124.549 121.223 -0.095 0.000 2.461 10 L HA 0.310 4.658 4.340 0.013 0.000 0.272 10 L C 1.319 178.116 176.870 -0.123 0.000 1.197 10 L CA -0.570 54.190 54.840 -0.133 0.000 0.836 10 L CB 0.471 42.390 42.059 -0.233 0.000 1.105 10 L HN 0.352 nan 8.230 nan 0.000 0.477 11 T N -0.942 113.546 114.554 -0.109 0.000 2.816 11 T HA 0.310 4.668 4.350 0.013 0.000 0.282 11 T C 1.184 175.811 174.700 -0.121 0.000 0.993 11 T CA -0.206 61.840 62.100 -0.091 0.000 0.994 11 T CB 1.352 70.181 68.868 -0.065 0.000 1.025 11 T HN 0.643 nan 8.240 nan 0.000 0.529 12 A N 0.309 123.073 122.820 -0.093 0.000 1.940 12 A HA -0.116 4.212 4.320 0.013 0.000 0.219 12 A C 2.021 179.546 177.584 -0.098 0.000 1.176 12 A CA 2.190 54.167 52.037 -0.099 0.000 0.631 12 A CB -1.290 17.672 19.000 -0.065 0.000 0.814 12 A HN 1.009 nan 8.150 nan 0.000 0.446 13 D N -0.759 119.596 120.400 -0.075 0.000 2.117 13 D HA -0.117 4.531 4.640 0.013 0.000 0.198 13 D C 1.929 178.189 176.300 -0.067 0.000 0.982 13 D CA 1.477 55.441 54.000 -0.060 0.000 0.828 13 D CB -0.173 40.601 40.800 -0.043 0.000 0.967 13 D HN 0.597 nan 8.370 nan 0.000 0.464 14 E N -0.063 120.087 120.200 -0.083 0.000 2.110 14 E HA -0.188 4.170 4.350 0.013 0.000 0.193 14 E C 2.100 178.626 176.600 -0.122 0.000 0.988 14 E CA 0.871 57.220 56.400 -0.086 0.000 0.804 14 E CB 0.066 29.703 29.700 -0.106 0.000 0.745 14 E HN 0.279 nan 8.360 nan 0.000 0.458 15 K N 0.473 120.731 120.400 -0.237 0.000 2.026 15 K HA -0.163 4.165 4.320 0.013 0.000 0.208 15 K C 2.274 178.798 176.600 -0.127 0.000 1.048 15 K CA 1.090 57.154 56.287 -0.373 0.000 0.929 15 K CB -0.143 32.023 32.500 -0.556 0.000 0.713 15 K HN -0.020 nan 8.250 nan 0.000 0.439 16 R N 1.355 121.796 120.500 -0.098 0.000 2.091 16 R HA -0.151 4.197 4.340 0.013 0.000 0.238 16 R C 2.115 178.406 176.300 -0.014 0.000 1.136 16 R CA 1.629 57.699 56.100 -0.050 0.000 0.959 16 R CB -0.004 30.266 30.300 -0.051 0.000 0.856 16 R HN 0.114 nan 8.270 nan 0.000 0.437 17 R N -0.817 119.683 120.500 0.000 0.000 2.090 17 R HA -0.100 4.248 4.340 0.013 0.000 0.228 17 R C 2.179 178.512 176.300 0.055 0.000 1.110 17 R CA 1.371 57.480 56.100 0.014 0.000 0.973 17 R CB -0.381 29.925 30.300 0.011 0.000 0.869 17 R HN 0.242 nan 8.270 nan 0.000 0.440 18 F N 1.130 121.055 119.950 -0.041 0.000 2.102 18 F HA -0.188 4.343 4.527 0.007 0.000 0.298 18 F C 1.968 177.820 175.800 0.087 0.000 1.105 18 F CA 1.248 59.257 58.000 0.015 0.000 1.239 18 F CB -0.299 38.715 39.000 0.024 0.000 0.991 18 F HN -0.292 nan 8.300 nan 0.000 0.474 19 V N 0.772 120.725 119.914 0.066 0.000 2.287 19 V HA -0.326 3.802 4.120 0.013 0.000 0.248 19 V C 2.787 178.840 176.094 -0.067 0.000 1.053 19 V CA 1.925 64.232 62.300 0.012 0.000 1.027 19 V CB -1.562 30.277 31.823 0.027 0.000 0.646 19 V HN 0.515 nan 8.190 nan 0.000 0.447 20 A N -0.185 122.603 122.820 -0.054 0.000 1.902 20 A HA -0.124 4.204 4.320 0.013 0.000 0.217 20 A C 2.407 179.965 177.584 -0.044 0.000 1.181 20 A CA 2.133 54.144 52.037 -0.043 0.000 0.623 20 A CB -0.763 18.217 19.000 -0.033 0.000 0.818 20 A HN 0.584 nan 8.150 nan 0.000 0.443 21 A N -0.641 122.128 122.820 -0.085 0.000 1.898 21 A HA 0.030 4.358 4.320 0.013 0.000 0.216 21 A C 2.220 179.743 177.584 -0.102 0.000 1.181 21 A CA 1.706 53.680 52.037 -0.105 0.000 0.620 21 A CB -0.862 18.051 19.000 -0.144 0.000 0.819 21 A HN 0.376 nan 8.150 nan 0.000 0.442 22 V N 0.143 119.964 119.914 -0.154 0.000 2.343 22 V HA -0.241 3.887 4.120 0.013 0.000 0.247 22 V C 2.531 178.757 176.094 0.220 0.000 1.051 22 V CA 1.873 64.191 62.300 0.029 0.000 1.036 22 V CB -0.714 31.081 31.823 -0.048 0.000 0.654 22 V HN 0.567 nan 8.190 nan 0.000 0.451 23 L N -0.087 121.248 121.223 0.186 0.000 2.141 23 L HA -0.164 4.184 4.340 0.013 0.000 0.209 23 L C 2.618 179.584 176.870 0.161 0.000 1.094 23 L CA 1.580 56.566 54.840 0.244 0.000 0.763 23 L CB -0.454 41.675 42.059 0.117 0.000 0.908 23 L HN 0.397 nan 8.230 nan 0.000 0.437 24 E N 0.808 121.063 120.200 0.091 0.000 2.107 24 E HA -0.168 4.190 4.350 0.013 0.000 0.191 24 E C 2.171 178.829 176.600 0.097 0.000 0.982 24 E CA 1.164 57.606 56.400 0.071 0.000 0.809 24 E CB -0.210 29.508 29.700 0.029 0.000 0.756 24 E HN 0.376 nan 8.360 nan 0.000 0.459 25 L N 0.224 121.522 121.223 0.125 0.000 2.083 25 L HA -0.162 4.186 4.340 0.013 0.000 0.209 25 L C 2.451 179.473 176.870 0.254 0.000 1.083 25 L CA 1.453 56.408 54.840 0.192 0.000 0.752 25 L CB -0.518 41.687 42.059 0.245 0.000 0.899 25 L HN 0.127 nan 8.230 nan 0.000 0.433 26 K N 0.828 121.360 120.400 0.221 0.000 2.025 26 K HA -0.197 4.131 4.320 0.013 0.000 0.207 26 K C 2.229 178.870 176.600 0.068 0.000 1.049 26 K CA 1.433 57.765 56.287 0.076 0.000 0.933 26 K CB -0.305 32.125 32.500 -0.116 0.000 0.714 26 K HN -0.005 nan 8.250 nan 0.000 0.438 27 R N 0.372 120.923 120.500 0.085 0.000 2.117 27 R HA -0.116 4.232 4.340 0.013 0.000 0.243 27 R C 1.895 178.232 176.300 0.061 0.000 1.143 27 R CA 2.027 58.166 56.100 0.064 0.000 0.968 27 R CB -0.435 29.903 30.300 0.064 0.000 0.863 27 R HN 0.478 nan 8.270 nan 0.000 0.444 28 S N -1.679 114.067 115.700 0.077 0.000 2.562 28 S HA 0.107 4.585 4.470 0.013 0.000 0.221 28 S C 1.309 175.955 174.600 0.077 0.000 0.975 28 S CA 0.622 58.864 58.200 0.070 0.000 0.918 28 S CB 0.586 63.829 63.200 0.072 0.000 0.772 28 S HN 0.605 nan 8.310 nan 0.000 0.531 29 G N 1.669 110.526 108.800 0.095 0.000 2.195 29 G HA2 -0.296 3.672 3.960 0.013 0.000 0.246 29 G HA3 -0.296 3.672 3.960 0.013 0.000 0.246 29 G C 0.999 175.983 174.900 0.141 0.000 0.984 29 G CA 0.265 45.423 45.100 0.097 0.000 0.633 29 G HN 0.527 nan 8.290 nan 0.000 0.525 30 R N -1.128 119.480 120.500 0.180 0.000 2.090 30 R HA 0.090 4.438 4.340 0.013 0.000 0.228 30 R C 2.158 178.697 176.300 0.398 0.000 1.110 30 R CA 1.350 57.586 56.100 0.228 0.000 0.973 30 R CB -0.359 30.082 30.300 0.235 0.000 0.869 30 R HN 0.479 nan 8.270 nan 0.000 0.440 31 Y N 2.314 122.802 120.300 0.314 0.000 2.128 31 Y HA -0.275 4.282 4.550 0.013 0.000 0.284 31 Y C 1.696 177.821 175.900 0.375 0.000 1.154 31 Y CA 1.816 60.167 58.100 0.420 0.000 1.149 31 Y CB -0.138 38.469 38.460 0.245 0.000 0.976 31 Y HN 0.007 nan 8.280 nan 0.000 0.505 32 D N -0.089 120.543 120.400 0.386 0.000 2.218 32 D HA -0.148 4.500 4.640 0.013 0.000 0.204 32 D C 1.876 178.289 176.300 0.187 0.000 0.976 32 D CA 1.197 55.346 54.000 0.249 0.000 0.853 32 D CB -0.110 40.773 40.800 0.139 0.000 0.939 32 D HN 0.492 nan 8.370 nan 0.000 0.481 33 E N -0.309 119.983 120.200 0.153 0.000 2.208 33 E HA -0.072 4.286 4.350 0.013 0.000 0.193 33 E C 1.987 178.622 176.600 0.058 0.000 0.988 33 E CA 0.181 56.613 56.400 0.054 0.000 0.828 33 E CB -0.311 29.363 29.700 -0.043 0.000 0.763 33 E HN 0.406 nan 8.360 nan 0.000 0.478 34 F N 0.604 120.647 119.950 0.156 0.000 2.186 34 F HA -0.167 4.364 4.527 0.007 0.000 0.299 34 F C 2.439 178.431 175.800 0.319 0.000 1.090 34 F CA 0.687 58.856 58.000 0.282 0.000 1.307 34 F CB -0.574 38.489 39.000 0.105 0.000 1.019 34 F HN -0.143 nan 8.300 nan 0.000 0.489 35 V N 0.091 120.192 119.914 0.311 0.000 2.343 35 V HA -0.292 3.836 4.120 0.013 0.000 0.247 35 V C 2.492 178.719 176.094 0.222 0.000 1.051 35 V CA 2.002 64.423 62.300 0.202 0.000 1.036 35 V CB -0.676 31.244 31.823 0.162 0.000 0.654 35 V HN 0.259 nan 8.190 nan 0.000 0.451 36 R N -0.243 120.369 120.500 0.187 0.000 2.075 36 R HA -0.147 4.201 4.340 0.013 0.000 0.232 36 R C 2.462 178.861 176.300 0.165 0.000 1.126 36 R CA 1.951 58.135 56.100 0.140 0.000 0.963 36 R CB -0.466 29.890 30.300 0.094 0.000 0.858 36 R HN 0.536 nan 8.270 nan 0.000 0.435 37 T N 0.214 114.898 114.554 0.217 0.000 2.665 37 T HA -0.229 4.129 4.350 0.013 0.000 0.268 37 T C 1.625 176.510 174.700 0.309 0.000 1.035 37 T CA 1.643 63.902 62.100 0.266 0.000 1.151 37 T CB -0.513 68.526 68.868 0.285 0.000 0.862 37 T HN 0.452 nan 8.240 nan 0.000 0.438 38 H N 1.032 120.210 119.070 0.179 0.000 2.353 38 H HA -0.072 4.491 4.556 0.013 0.000 0.300 38 H C 2.399 177.798 175.328 0.118 0.000 1.090 38 H CA 1.816 57.920 56.048 0.093 0.000 1.327 38 H CB -0.295 29.492 29.762 0.042 0.000 1.383 38 H HN 0.238 nan 8.280 nan 0.000 0.508 39 N N 0.677 119.442 118.700 0.109 0.000 2.166 39 N HA -0.136 4.612 4.740 0.013 0.000 0.186 39 N C 1.857 177.335 175.510 -0.055 0.000 1.019 39 N CA 1.510 54.561 53.050 0.002 0.000 0.856 39 N CB -0.092 38.432 38.487 0.062 0.000 0.993 39 N HN 0.520 nan 8.380 nan 0.000 0.426 40 E N -1.185 119.012 120.200 -0.005 0.000 2.077 40 E HA -0.161 4.197 4.350 0.013 0.000 0.193 40 E C 1.594 178.074 176.600 -0.200 0.000 0.989 40 E CA 1.008 57.350 56.400 -0.096 0.000 0.800 40 E CB -0.222 29.433 29.700 -0.076 0.000 0.746 40 E HN 0.437 nan 8.360 nan 0.000 0.452 41 F N 0.608 120.431 119.950 -0.212 0.000 2.206 41 F HA -0.139 4.398 4.527 0.017 0.000 0.298 41 F C 2.261 177.892 175.800 -0.281 0.000 1.090 41 F CA 0.441 58.272 58.000 -0.283 0.000 1.323 41 F CB -0.004 38.698 39.000 -0.497 0.000 1.028 41 F HN 0.024 nan 8.300 nan 0.000 0.492 42 I N -0.030 120.400 120.570 -0.233 0.000 2.208 42 I HA -0.323 3.855 4.170 0.013 0.000 0.245 42 I C 2.127 178.113 176.117 -0.218 0.000 1.097 42 I CA 1.832 62.909 61.300 -0.372 0.000 1.363 42 I CB -0.808 36.922 38.000 -0.451 0.000 1.051 42 I HN 0.234 nan 8.210 nan 0.000 0.413 43 M N -0.390 119.105 119.600 -0.175 0.000 2.558 43 M HA -0.070 4.418 4.480 0.013 0.000 0.255 43 M C 1.971 178.180 176.300 -0.151 0.000 1.113 43 M CA 1.017 56.232 55.300 -0.141 0.000 1.097 43 M CB -0.121 32.409 32.600 -0.116 0.000 1.426 43 M HN 0.277 nan 8.290 nan 0.000 0.488 44 S N -2.192 113.397 115.700 -0.184 0.000 2.539 44 S HA 0.090 4.568 4.470 0.013 0.000 0.226 44 S C 0.377 174.885 174.600 -0.154 0.000 1.054 44 S CA -0.440 57.646 58.200 -0.190 0.000 0.910 44 S CB 0.021 63.055 63.200 -0.277 0.000 0.818 44 S HN 0.196 nan 8.310 nan 0.000 0.490 45 D N 3.929 124.255 120.400 -0.124 0.000 2.363 45 D HA 0.294 4.942 4.640 0.013 0.000 0.263 45 D C 0.241 176.479 176.300 -0.103 0.000 1.258 45 D CA 0.734 54.688 54.000 -0.076 0.000 0.907 45 D CB 0.960 41.764 40.800 0.005 0.000 1.107 45 D HN 0.597 nan 8.370 nan 0.000 0.495 46 T N -1.230 113.261 114.554 -0.104 0.000 2.916 46 T HA 0.265 4.623 4.350 0.013 0.000 0.292 46 T C 0.706 175.331 174.700 -0.126 0.000 1.055 46 T CA -0.907 61.116 62.100 -0.128 0.000 1.009 46 T CB 2.017 70.817 68.868 -0.113 0.000 1.118 46 T HN -0.080 nan 8.240 nan 0.000 0.497 47 D N 0.843 121.146 120.400 -0.162 0.000 2.264 47 D HA -0.029 4.619 4.640 0.013 0.000 0.208 47 D C 1.927 178.168 176.300 -0.099 0.000 0.966 47 D CA 1.455 55.363 54.000 -0.153 0.000 0.864 47 D CB 0.074 40.755 40.800 -0.198 0.000 0.933 47 D HN 0.698 nan 8.370 nan 0.000 0.499 48 S N -1.313 114.334 115.700 -0.088 0.000 2.539 48 S HA 0.379 4.857 4.470 0.013 0.000 0.221 48 S C 0.922 175.493 174.600 -0.047 0.000 0.987 48 S CA -0.142 58.021 58.200 -0.062 0.000 0.929 48 S CB 1.231 64.393 63.200 -0.064 0.000 0.832 48 S HN 0.138 nan 8.310 nan 0.000 0.492 49 G N 0.632 109.401 108.800 -0.051 0.000 3.251 49 G HA2 0.524 4.492 3.960 0.013 0.000 0.248 49 G HA3 0.524 4.492 3.960 0.013 0.000 0.248 49 G C -1.277 173.602 174.900 -0.034 0.000 1.320 49 G CA -0.845 44.230 45.100 -0.042 0.000 0.982 49 G HN 0.306 nan 8.290 nan 0.000 0.575 50 E N 0.310 120.490 120.200 -0.034 0.000 2.529 50 E HA 0.189 4.547 4.350 0.013 0.000 0.259 50 E C -0.097 176.486 176.600 -0.027 0.000 0.966 50 E CA 0.300 56.687 56.400 -0.022 0.000 0.937 50 E CB 0.259 29.940 29.700 -0.032 0.000 0.923 50 E HN 0.465 nan 8.360 nan 0.000 0.468 51 R N 2.297 122.798 120.500 0.000 0.000 2.522 51 R HA 0.376 4.724 4.340 0.013 0.000 0.283 51 R C -0.607 175.716 176.300 0.037 0.000 1.074 51 R CA -0.824 55.278 56.100 0.003 0.000 0.925 51 R CB 1.646 31.940 30.300 -0.010 0.000 1.205 51 R HN 0.392 nan 8.270 nan 0.000 0.436 52 T N 0.810 115.380 114.554 0.027 0.000 3.313 52 T HA 0.144 4.502 4.350 0.013 0.000 0.266 52 T C 1.386 175.955 174.700 -0.217 0.000 0.987 52 T CA 0.654 62.764 62.100 0.016 0.000 1.086 52 T CB 0.356 69.298 68.868 0.124 0.000 1.159 52 T HN 0.716 nan 8.240 nan 0.000 0.450 53 G N 0.463 108.932 108.800 -0.552 0.000 2.603 53 G HA2 0.205 4.173 3.960 0.013 0.000 0.214 53 G HA3 0.205 4.173 3.960 0.013 0.000 0.214 53 G C 0.225 174.711 174.900 -0.689 0.000 1.140 53 G CA 0.294 44.614 45.100 -1.301 0.000 0.800 53 G HN 0.473 nan 8.290 nan 0.000 0.533 54 H N -2.471 116.612 119.070 0.022 0.000 2.960 54 H HA 0.477 5.041 4.556 0.014 0.000 0.338 54 H C 0.210 175.575 175.328 0.061 0.000 1.261 54 H CA -0.659 55.504 56.048 0.192 0.000 1.136 54 H CB 0.792 30.653 29.762 0.166 0.000 1.875 54 H HN 0.153 nan 8.280 nan 0.000 0.550 55 R N -0.053 120.538 120.500 0.151 0.000 3.405 55 R HA -0.170 4.177 4.340 0.013 0.000 0.258 55 R C -1.156 175.130 176.300 -0.024 0.000 1.030 55 R CA 0.857 56.942 56.100 -0.025 0.000 0.691 55 R CB -2.841 27.320 30.300 -0.233 0.000 1.093 55 R HN 0.784 nan 8.270 nan 0.000 0.448 56 S N -3.241 112.479 115.700 0.034 0.000 2.597 56 S HA 0.464 4.942 4.470 0.013 0.000 0.274 56 S C -2.438 172.223 174.600 0.102 0.000 1.132 56 S CA -0.976 57.266 58.200 0.069 0.000 0.835 56 S CB 2.316 65.562 63.200 0.076 0.000 1.092 56 S HN -0.103 nan 8.310 nan 0.000 0.457 57 P HA -0.121 nan 4.420 nan 0.000 0.217 57 P C 1.387 178.877 177.300 0.318 0.000 1.148 57 P CA 1.978 65.136 63.100 0.097 0.000 0.828 57 P CB -0.405 31.214 31.700 -0.135 0.000 0.783 58 S N -1.688 114.215 115.700 0.338 0.000 2.607 58 S HA -0.079 4.399 4.470 0.013 0.000 0.224 58 S C 1.660 176.455 174.600 0.326 0.000 0.969 58 S CA -0.182 58.254 58.200 0.394 0.000 0.927 58 S CB -1.597 61.805 63.200 0.337 0.000 0.772 58 S HN -0.016 nan 8.310 nan 0.000 0.533 59 F N 2.653 122.662 119.950 0.099 0.000 2.115 59 F HA -0.149 4.389 4.527 0.018 0.000 0.300 59 F C 1.601 177.497 175.800 0.159 0.000 1.092 59 F CA 1.349 59.401 58.000 0.087 0.000 1.245 59 F CB -0.447 38.522 39.000 -0.052 0.000 0.995 59 F HN 0.200 nan 8.300 nan 0.000 0.481 60 L N 0.558 121.692 121.223 -0.148 0.000 2.049 60 L HA -0.069 4.279 4.340 0.013 0.000 0.203 60 L C -0.283 176.466 176.870 -0.202 0.000 1.074 60 L CA 1.127 55.673 54.840 -0.491 0.000 0.749 60 L CB -2.070 39.351 42.059 -1.065 0.000 0.907 60 L HN 0.079 nan 8.230 nan 0.000 0.439 61 P HA -0.224 nan 4.420 nan 0.000 0.219 61 P C 1.328 178.750 177.300 0.204 0.000 1.150 61 P CA 1.351 64.602 63.100 0.251 0.000 0.814 61 P CB -0.102 31.734 31.700 0.228 0.000 0.787 62 W N 0.982 122.323 121.300 0.069 0.000 2.355 62 W HA -0.189 4.486 4.660 0.025 0.000 0.309 62 W C 2.340 178.892 176.519 0.056 0.000 1.206 62 W CA 1.776 59.181 57.345 0.099 0.000 1.284 62 W CB -0.908 28.549 29.460 -0.005 0.000 1.145 62 W HN 0.040 nan 8.180 nan 0.000 0.502 63 H N -0.950 118.299 119.070 0.299 0.000 2.457 63 H HA -0.048 4.515 4.556 0.013 0.000 0.294 63 H C 2.168 177.599 175.328 0.171 0.000 1.064 63 H CA 1.935 58.112 56.048 0.215 0.000 1.330 63 H CB -0.260 29.481 29.762 -0.035 0.000 1.395 63 H HN 0.100 nan 8.280 nan 0.000 0.541 64 R N 0.591 121.243 120.500 0.252 0.000 2.081 64 R HA -0.157 4.191 4.340 0.013 0.000 0.235 64 R C 2.214 178.521 176.300 0.011 0.000 1.131 64 R CA 1.491 57.727 56.100 0.226 0.000 0.960 64 R CB 0.072 30.581 30.300 0.348 0.000 0.856 64 R HN 0.090 nan 8.270 nan 0.000 0.436 65 R N -0.225 120.160 120.500 -0.193 0.000 2.073 65 R HA -0.094 4.253 4.340 0.013 0.000 0.229 65 R C 1.922 178.061 176.300 -0.269 0.000 1.120 65 R CA 1.441 57.233 56.100 -0.512 0.000 0.967 65 R CB -0.915 28.683 30.300 -1.171 0.000 0.862 65 R HN 0.271 nan 8.270 nan 0.000 0.436 66 F N 0.303 120.088 119.950 -0.275 0.000 2.126 66 F HA -0.141 4.396 4.527 0.017 0.000 0.299 66 F C 1.549 177.492 175.800 0.239 0.000 1.096 66 F CA 1.371 59.373 58.000 0.003 0.000 1.255 66 F CB -0.467 38.361 39.000 -0.286 0.000 0.997 66 F HN 0.059 nan 8.300 nan 0.000 0.479 67 L N -0.239 121.133 121.223 0.248 0.000 2.083 67 L HA -0.185 4.163 4.340 0.013 0.000 0.209 67 L C 2.401 179.300 176.870 0.048 0.000 1.083 67 L CA 1.381 56.353 54.840 0.221 0.000 0.752 67 L CB -0.954 41.280 42.059 0.291 0.000 0.899 67 L HN 0.172 nan 8.230 nan 0.000 0.433 68 L N -0.995 120.220 121.223 -0.012 0.000 2.093 68 L HA -0.221 4.127 4.340 0.013 0.000 0.208 68 L C 2.149 178.986 176.870 -0.056 0.000 1.085 68 L CA 0.976 55.772 54.840 -0.073 0.000 0.755 68 L CB -0.545 41.397 42.059 -0.194 0.000 0.904 68 L HN 0.276 nan 8.230 nan 0.000 0.435 69 D N -0.382 120.020 120.400 0.003 0.000 2.104 69 D HA -0.242 4.406 4.640 0.013 0.000 0.194 69 D C 1.872 178.214 176.300 0.071 0.000 0.994 69 D CA 1.336 55.416 54.000 0.134 0.000 0.830 69 D CB -0.230 40.800 40.800 0.385 0.000 0.959 69 D HN 0.208 nan 8.370 nan 0.000 0.452 70 F N 1.534 121.274 119.950 -0.351 0.000 2.146 70 F HA -0.083 4.457 4.527 0.021 0.000 0.298 70 F C 2.314 177.779 175.800 -0.558 0.000 1.096 70 F CA 1.359 58.802 58.000 -0.929 0.000 1.275 70 F CB -0.097 37.864 39.000 -1.731 0.000 1.008 70 F HN -0.113 nan 8.300 nan 0.000 0.480 71 E N -0.247 119.718 120.200 -0.391 0.000 2.110 71 E HA -0.274 4.084 4.350 0.013 0.000 0.193 71 E C 2.147 178.589 176.600 -0.264 0.000 0.988 71 E CA 1.495 57.704 56.400 -0.319 0.000 0.804 71 E CB -0.143 29.469 29.700 -0.145 0.000 0.745 71 E HN 0.591 nan 8.360 nan 0.000 0.458 72 Q N -0.254 119.441 119.800 -0.175 0.000 2.124 72 Q HA -0.146 4.202 4.340 0.013 0.000 0.202 72 Q C 2.150 178.068 176.000 -0.137 0.000 0.977 72 Q CA 1.373 57.113 55.803 -0.105 0.000 0.850 72 Q CB -0.114 28.603 28.738 -0.035 0.000 0.901 72 Q HN 0.324 nan 8.270 nan 0.000 0.429 73 A N 0.747 123.447 122.820 -0.199 0.000 1.898 73 A HA -0.146 4.182 4.320 0.013 0.000 0.216 73 A C 2.053 179.467 177.584 -0.283 0.000 1.181 73 A CA 0.985 52.912 52.037 -0.183 0.000 0.620 73 A CB -0.638 18.287 19.000 -0.125 0.000 0.819 73 A HN 0.280 nan 8.150 nan 0.000 0.442 74 L N -0.854 120.075 121.223 -0.490 0.000 2.012 74 L HA -0.279 4.069 4.340 0.013 0.000 0.210 74 L C 2.820 179.566 176.870 -0.206 0.000 1.073 74 L CA 1.778 56.377 54.840 -0.401 0.000 0.748 74 L CB -0.617 41.161 42.059 -0.469 0.000 0.891 74 L HN 0.472 nan 8.230 nan 0.000 0.431 75 Q N -0.567 119.132 119.800 -0.168 0.000 2.364 75 Q HA -0.151 4.197 4.340 0.013 0.000 0.207 75 Q C 2.340 178.298 176.000 -0.069 0.000 0.970 75 Q CA 1.449 57.196 55.803 -0.092 0.000 0.888 75 Q CB -0.086 28.611 28.738 -0.068 0.000 0.951 75 Q HN 0.602 nan 8.270 nan 0.000 0.469 76 S N -0.791 114.865 115.700 -0.074 0.000 2.447 76 S HA -0.063 4.415 4.470 0.013 0.000 0.233 76 S C 1.832 176.407 174.600 -0.041 0.000 1.006 76 S CA 0.808 58.981 58.200 -0.045 0.000 0.957 76 S CB -0.042 63.138 63.200 -0.034 0.000 0.773 76 S HN 0.147 nan 8.310 nan 0.000 0.507 77 V N 0.967 120.845 119.914 -0.060 0.000 2.575 77 V HA 0.223 4.351 4.120 0.013 0.000 0.242 77 V C 0.431 176.501 176.094 -0.040 0.000 1.045 77 V CA 1.139 63.412 62.300 -0.046 0.000 1.065 77 V CB -0.268 31.522 31.823 -0.055 0.000 0.717 77 V HN 0.552 nan 8.190 nan 0.000 0.467 78 D N -0.876 119.494 120.400 -0.050 0.000 2.470 78 D HA 0.147 4.795 4.640 0.013 0.000 0.233 78 D C 0.838 177.118 176.300 -0.033 0.000 1.372 78 D CA 0.503 54.482 54.000 -0.035 0.000 0.994 78 D CB 1.861 42.644 40.800 -0.030 0.000 1.377 78 D HN 0.140 nan 8.370 nan 0.000 0.586 79 S N 1.479 117.164 115.700 -0.025 0.000 2.515 79 S HA -0.139 4.339 4.470 0.013 0.000 0.231 79 S C 1.713 176.304 174.600 -0.015 0.000 0.987 79 S CA 1.075 59.262 58.200 -0.022 0.000 0.936 79 S CB -0.215 62.976 63.200 -0.016 0.000 0.766 79 S HN 0.375 nan 8.310 nan 0.000 0.528 80 S N 0.633 116.326 115.700 -0.012 0.000 2.489 80 S HA 0.137 4.615 4.470 0.013 0.000 0.228 80 S C 0.596 175.197 174.600 0.002 0.000 0.995 80 S CA -0.124 58.073 58.200 -0.005 0.000 0.934 80 S CB -0.605 62.592 63.200 -0.005 0.000 0.771 80 S HN 0.312 nan 8.310 nan 0.000 0.522 81 V N 3.115 123.031 119.914 0.003 0.000 2.546 81 V HA 0.522 4.650 4.120 0.013 0.000 0.284 81 V C 0.625 176.733 176.094 0.024 0.000 1.050 81 V CA 0.036 62.357 62.300 0.034 0.000 0.981 81 V CB 1.042 32.890 31.823 0.043 0.000 0.990 81 V HN 0.690 nan 8.190 nan 0.000 0.474 82 T N 2.343 116.924 114.554 0.045 0.000 2.916 82 T HA 0.678 5.036 4.350 0.013 0.000 0.292 82 T C -0.625 174.109 174.700 0.056 0.000 1.064 82 T CA -0.907 61.203 62.100 0.017 0.000 1.011 82 T CB 1.275 70.137 68.868 -0.009 0.000 1.152 82 T HN 0.308 nan 8.240 nan 0.000 0.510 83 L N 2.906 124.152 121.223 0.039 0.000 2.410 83 L HA 0.359 4.707 4.340 0.013 0.000 0.273 83 L C -1.865 175.030 176.870 0.041 0.000 1.144 83 L CA -1.806 53.097 54.840 0.105 0.000 0.863 83 L CB 0.407 42.562 42.059 0.159 0.000 1.140 83 L HN 0.528 nan 8.230 nan 0.000 0.463 84 P HA 0.209 nan 4.420 nan 0.000 0.278 84 P C -1.532 175.828 177.300 0.101 0.000 1.266 84 P CA -0.333 62.734 63.100 -0.054 0.000 0.807 84 P CB 0.789 32.380 31.700 -0.181 0.000 1.094 85 Y N -2.069 118.293 120.300 0.103 0.000 2.468 85 Y HA 0.670 5.226 4.550 0.009 0.000 0.342 85 Y C -1.169 174.800 175.900 0.115 0.000 1.021 85 Y CA -1.566 56.630 58.100 0.160 0.000 1.079 85 Y CB 0.976 39.578 38.460 0.236 0.000 1.226 85 Y HN 0.374 nan 8.280 nan 0.000 0.460 86 W N 5.522 126.860 121.300 0.063 0.000 2.278 86 W HA 0.351 5.017 4.660 0.011 0.000 0.317 86 W C -0.936 175.266 176.519 -0.527 0.000 1.030 86 W CA -1.631 55.611 57.345 -0.172 0.000 1.334 86 W CB 0.878 30.278 29.460 -0.100 0.000 1.215 86 W HN 0.702 nan 8.180 nan 0.000 0.405 87 D N 6.606 126.614 120.400 -0.655 0.000 2.435 87 D HA -0.015 4.633 4.640 0.013 0.000 0.230 87 D C 1.295 176.900 176.300 -1.158 0.000 1.215 87 D CA -0.376 52.667 54.000 -1.595 0.000 0.947 87 D CB 0.111 40.323 40.800 -0.980 0.000 1.048 87 D HN 0.635 nan 8.370 nan 0.000 0.512 88 W N 2.754 123.317 121.300 -1.228 0.000 2.699 88 W HA -0.075 4.593 4.660 0.013 0.000 0.249 88 W C 1.325 177.517 176.519 -0.544 0.000 1.280 88 W CA 0.382 57.043 57.345 -1.139 0.000 1.345 88 W CB -1.233 27.258 29.460 -1.615 0.000 1.128 88 W HN 0.411 nan 8.180 nan 0.000 0.642 89 S N 1.060 116.626 115.700 -0.223 0.000 2.428 89 S HA 0.111 4.589 4.470 0.013 0.000 0.230 89 S C 1.991 176.550 174.600 -0.068 0.000 1.014 89 S CA 1.017 59.202 58.200 -0.026 0.000 0.957 89 S CB -0.388 62.814 63.200 0.003 0.000 0.784 89 S HN 0.185 nan 8.310 nan 0.000 0.499 90 A N 1.568 124.310 122.820 -0.131 0.000 1.920 90 A HA 0.245 4.573 4.320 0.013 0.000 0.209 90 A C 0.856 178.443 177.584 0.006 0.000 1.229 90 A CA 0.362 52.365 52.037 -0.058 0.000 0.671 90 A CB -0.042 18.911 19.000 -0.077 0.000 0.886 90 A HN 0.453 nan 8.150 nan 0.000 0.461 91 D N 0.879 121.303 120.400 0.039 0.000 2.524 91 D HA 0.212 4.860 4.640 0.013 0.000 0.222 91 D C 0.513 176.992 176.300 0.297 0.000 1.142 91 D CA -0.039 54.075 54.000 0.190 0.000 0.973 91 D CB 0.347 41.297 40.800 0.251 0.000 1.025 91 D HN 0.589 nan 8.370 nan 0.000 0.519 92 R N -0.563 120.044 120.500 0.179 0.000 2.472 92 R HA 0.093 4.441 4.340 0.013 0.000 0.279 92 R C 0.517 176.933 176.300 0.193 0.000 0.953 92 R CA -0.272 55.883 56.100 0.092 0.000 1.088 92 R CB 0.175 30.476 30.300 0.001 0.000 1.197 92 R HN 0.131 nan 8.270 nan 0.000 0.536 93 T N -3.079 111.655 114.554 0.299 0.000 2.942 93 T HA 0.298 4.656 4.350 0.013 0.000 0.289 93 T C 1.095 176.044 174.700 0.415 0.000 1.044 93 T CA -0.820 61.483 62.100 0.338 0.000 1.023 93 T CB 2.013 71.008 68.868 0.213 0.000 1.123 93 T HN -0.149 nan 8.240 nan 0.000 0.512 94 V N 1.205 121.286 119.914 0.278 0.000 3.383 94 V HA -0.049 4.079 4.120 0.013 0.000 0.272 94 V C 2.297 178.521 176.094 0.217 0.000 1.181 94 V CA 1.533 63.911 62.300 0.130 0.000 1.171 94 V CB -1.631 30.162 31.823 -0.051 0.000 0.800 94 V HN 0.900 nan 8.190 nan 0.000 0.515 95 R N 0.633 121.266 120.500 0.222 0.000 2.432 95 R HA 0.483 4.831 4.340 0.013 0.000 0.260 95 R C 0.780 177.189 176.300 0.182 0.000 0.935 95 R CA 0.309 56.513 56.100 0.174 0.000 1.080 95 R CB -0.013 30.355 30.300 0.115 0.000 1.155 95 R HN 0.282 nan 8.270 nan 0.000 0.531 96 A N 1.951 124.922 122.820 0.252 0.000 2.567 96 A HA 0.064 4.392 4.320 0.013 0.000 0.240 96 A C 1.455 179.100 177.584 0.102 0.000 1.053 96 A CA 0.356 52.493 52.037 0.166 0.000 0.755 96 A CB 0.398 19.492 19.000 0.157 0.000 0.978 96 A HN 0.550 nan 8.150 nan 0.000 0.507 97 S N 2.597 118.329 115.700 0.054 0.000 2.441 97 S HA -0.236 4.242 4.470 0.013 0.000 0.242 97 S C 1.651 176.249 174.600 -0.004 0.000 1.018 97 S CA 1.370 59.604 58.200 0.057 0.000 0.988 97 S CB -0.655 62.586 63.200 0.068 0.000 0.778 97 S HN 0.998 nan 8.310 nan 0.000 0.498 98 L N 0.590 121.654 121.223 -0.265 0.000 2.051 98 L HA -0.030 4.318 4.340 0.013 0.000 0.214 98 L C 1.650 178.095 176.870 -0.708 0.000 1.076 98 L CA 1.485 55.844 54.840 -0.801 0.000 0.758 98 L CB -1.023 40.213 42.059 -1.372 0.000 0.890 98 L HN 0.562 nan 8.230 nan 0.000 0.433 99 W N -0.497 120.700 121.300 -0.172 0.000 3.325 99 W HA 0.551 5.220 4.660 0.016 0.000 0.370 99 W C 0.919 177.428 176.519 -0.017 0.000 1.169 99 W CA -0.314 56.967 57.345 -0.105 0.000 1.874 99 W CB -0.426 28.985 29.460 -0.081 0.000 1.076 99 W HN 0.135 nan 8.180 nan 0.000 0.684 100 A N 1.583 124.503 122.820 0.168 0.000 2.332 100 A HA 0.261 4.589 4.320 0.013 0.000 0.258 100 A C -1.185 176.487 177.584 0.147 0.000 1.087 100 A CA -1.038 51.089 52.037 0.149 0.000 0.802 100 A CB 0.262 19.339 19.000 0.127 0.000 1.042 100 A HN -0.048 nan 8.150 nan 0.000 0.489 101 P HA -0.118 nan 4.420 nan 0.000 0.225 101 P C 0.372 177.713 177.300 0.068 0.000 1.148 101 P CA 1.425 64.572 63.100 0.078 0.000 0.779 101 P CB -0.030 31.698 31.700 0.046 0.000 0.780 102 D N -2.744 117.706 120.400 0.082 0.000 2.340 102 D HA -0.040 4.608 4.640 0.013 0.000 0.220 102 D C 0.995 177.370 176.300 0.124 0.000 1.039 102 D CA 0.120 54.154 54.000 0.056 0.000 0.866 102 D CB -0.381 40.429 40.800 0.017 0.000 0.913 102 D HN 0.084 nan 8.370 nan 0.000 0.523 103 F N 0.195 120.156 119.950 0.020 0.000 1.981 103 F HA 0.373 4.907 4.527 0.011 0.000 0.215 103 F C 1.094 176.988 175.800 0.156 0.000 1.260 103 F CA -0.354 57.680 58.000 0.057 0.000 1.284 103 F CB -0.284 38.702 39.000 -0.025 0.000 1.898 103 F HN -0.220 nan 8.300 nan 0.000 0.175 104 L N 0.454 121.828 121.223 0.252 0.000 2.616 104 L HA 0.403 4.751 4.340 0.013 0.000 0.229 104 L C 0.657 177.711 176.870 0.306 0.000 1.110 104 L CA 0.432 55.423 54.840 0.252 0.000 0.884 104 L CB -0.526 41.430 42.059 -0.173 0.000 1.115 104 L HN 0.558 nan 8.230 nan 0.000 0.481 105 G N -0.033 108.911 108.800 0.240 0.000 2.829 105 G HA2 -0.100 3.868 3.960 0.013 0.000 0.628 105 G HA3 -0.100 3.868 3.960 0.013 0.000 0.628 105 G C 0.048 175.118 174.900 0.282 0.000 1.412 105 G CA -0.559 44.669 45.100 0.213 0.000 0.864 105 G HN 0.354 nan 8.290 nan 0.000 0.544 106 G N -1.422 107.479 108.800 0.169 0.000 2.606 106 G HA2 0.747 4.715 3.960 0.013 0.000 0.262 106 G HA3 0.747 4.715 3.960 0.013 0.000 0.262 106 G C 0.622 175.476 174.900 -0.077 0.000 1.394 106 G CA 0.891 46.039 45.100 0.079 0.000 1.044 106 G HN 1.440 nan 8.290 nan 0.000 0.553 107 T N -1.343 113.087 114.554 -0.208 0.000 2.766 107 T HA 0.486 4.844 4.350 0.013 0.000 0.295 107 T C 0.909 175.531 174.700 -0.130 0.000 1.024 107 T CA 0.377 62.320 62.100 -0.262 0.000 1.018 107 T CB 0.258 68.932 68.868 -0.324 0.000 1.002 107 T HN 0.703 nan 8.240 nan 0.000 0.532 108 G N 1.410 110.142 108.800 -0.114 0.000 2.476 108 G HA2 0.493 4.461 3.960 0.013 0.000 0.286 108 G HA3 0.493 4.461 3.960 0.013 0.000 0.286 108 G C -0.143 174.727 174.900 -0.050 0.000 1.177 108 G CA -0.887 44.188 45.100 -0.042 0.000 0.870 108 G HN 1.001 nan 8.290 nan 0.000 0.528 109 R N -0.446 120.038 120.500 -0.027 0.000 2.738 109 R HA 0.208 4.556 4.340 0.013 0.000 0.268 109 R C 1.453 177.735 176.300 -0.031 0.000 1.062 109 R CA 0.336 56.416 56.100 -0.034 0.000 1.158 109 R CB 0.467 30.747 30.300 -0.033 0.000 1.046 109 R HN 0.483 nan 8.270 nan 0.000 0.493 110 S N 0.281 115.960 115.700 -0.035 0.000 2.406 110 S HA -0.204 4.274 4.470 0.013 0.000 0.228 110 S C 1.911 176.500 174.600 -0.018 0.000 1.020 110 S CA 1.116 59.296 58.200 -0.033 0.000 0.965 110 S CB -0.834 62.345 63.200 -0.035 0.000 0.798 110 S HN 0.862 nan 8.310 nan 0.000 0.488 111 T N 1.491 116.036 114.554 -0.015 0.000 2.607 111 T HA -0.187 4.171 4.350 0.013 0.000 0.267 111 T C 1.245 175.954 174.700 0.015 0.000 1.049 111 T CA 1.698 63.795 62.100 -0.006 0.000 1.162 111 T CB -0.736 68.124 68.868 -0.014 0.000 0.863 111 T HN 0.682 nan 8.240 nan 0.000 0.424 112 D N -0.492 119.927 120.400 0.032 0.000 2.556 112 D HA 0.285 4.933 4.640 0.013 0.000 0.237 112 D C 1.376 177.776 176.300 0.167 0.000 1.296 112 D CA 0.254 54.315 54.000 0.103 0.000 0.807 112 D CB -0.438 40.431 40.800 0.114 0.000 1.084 112 D HN 0.704 nan 8.370 nan 0.000 0.510 113 G N 1.481 110.334 108.800 0.088 0.000 2.175 113 G HA2 -0.394 3.574 3.960 0.013 0.000 0.265 113 G HA3 -0.394 3.574 3.960 0.013 0.000 0.265 113 G C 0.314 175.295 174.900 0.135 0.000 0.979 113 G CA 0.246 45.392 45.100 0.077 0.000 0.663 113 G HN 0.607 nan 8.290 nan 0.000 0.533 114 R N 0.281 120.873 120.500 0.154 0.000 2.449 114 R HA 0.382 4.729 4.340 0.013 0.000 0.296 114 R C 0.611 176.962 176.300 0.086 0.000 1.047 114 R CA -0.347 55.850 56.100 0.162 0.000 1.018 114 R CB 0.404 30.622 30.300 -0.137 0.000 0.962 114 R HN 0.068 nan 8.270 nan 0.000 0.428 115 V N 7.023 127.015 119.914 0.131 0.000 2.529 115 V HA -0.032 4.096 4.120 0.013 0.000 0.292 115 V C 1.056 177.191 176.094 0.068 0.000 1.028 115 V CA 0.369 62.722 62.300 0.088 0.000 1.074 115 V CB 1.344 33.242 31.823 0.124 0.000 0.958 115 V HN 0.873 nan 8.190 nan 0.000 0.481 116 M N 3.077 122.699 119.600 0.037 0.000 2.308 116 M HA 0.261 4.749 4.480 0.013 0.000 0.269 116 M C 0.182 176.497 176.300 0.025 0.000 1.040 116 M CA 0.045 55.357 55.300 0.020 0.000 1.024 116 M CB -0.264 32.335 32.600 -0.002 0.000 1.465 116 M HN 0.882 nan 8.290 nan 0.000 0.517 117 D N -0.881 119.543 120.400 0.039 0.000 2.636 117 D HA 0.631 5.279 4.640 0.013 0.000 0.275 117 D C 0.328 176.655 176.300 0.044 0.000 1.130 117 D CA -0.085 53.935 54.000 0.034 0.000 1.031 117 D CB 1.112 41.932 40.800 0.034 0.000 1.451 117 D HN 0.149 nan 8.370 nan 0.000 0.505 118 G N -0.488 108.325 108.800 0.021 0.000 2.828 118 G HA2 -0.123 3.845 3.960 0.013 0.000 0.463 118 G HA3 -0.123 3.845 3.960 0.013 0.000 0.463 118 G C -2.243 172.581 174.900 -0.126 0.000 1.394 118 G CA -0.239 44.858 45.100 -0.006 0.000 0.862 118 G HN 0.537 nan 8.290 nan 0.000 0.540 119 P HA 0.170 nan 4.420 nan 0.000 0.229 119 P C 1.136 177.998 177.300 -0.730 0.000 1.160 119 P CA 1.048 63.791 63.100 -0.595 0.000 0.777 119 P CB -0.032 31.110 31.700 -0.929 0.000 0.814 120 F N -1.037 118.813 119.950 -0.165 0.000 2.664 120 F HA 0.392 4.926 4.527 0.012 0.000 0.303 120 F C 1.315 177.092 175.800 -0.038 0.000 1.092 120 F CA -0.751 57.064 58.000 -0.308 0.000 1.305 120 F CB -0.507 38.000 39.000 -0.822 0.000 1.054 120 F HN -0.218 nan 8.300 nan 0.000 0.565 121 A N 0.789 123.671 122.820 0.103 0.000 2.498 121 A HA 0.468 4.796 4.320 0.013 0.000 0.239 121 A C 1.654 179.342 177.584 0.173 0.000 1.068 121 A CA 0.429 52.548 52.037 0.136 0.000 0.766 121 A CB 0.269 19.313 19.000 0.073 0.000 1.003 121 A HN 0.413 nan 8.150 nan 0.000 0.497 122 A N 1.985 124.926 122.820 0.201 0.000 1.978 122 A HA -0.112 4.216 4.320 0.013 0.000 0.220 122 A C 2.383 180.041 177.584 0.124 0.000 1.170 122 A CA 2.367 54.526 52.037 0.204 0.000 0.636 122 A CB -1.076 18.055 19.000 0.219 0.000 0.810 122 A HN 1.769 nan 8.150 nan 0.000 0.448 123 S N 0.008 115.753 115.700 0.076 0.000 2.442 123 S HA -0.179 4.299 4.470 0.013 0.000 0.236 123 S C 1.832 176.459 174.600 0.046 0.000 1.007 123 S CA 1.889 60.115 58.200 0.044 0.000 0.965 123 S CB -1.421 61.791 63.200 0.020 0.000 0.773 123 S HN 0.841 nan 8.310 nan 0.000 0.504 124 T N -2.151 112.437 114.554 0.056 0.000 2.962 124 T HA 0.301 4.659 4.350 0.013 0.000 0.270 124 T C 1.861 176.595 174.700 0.056 0.000 1.088 124 T CA 1.132 63.257 62.100 0.041 0.000 1.127 124 T CB -1.006 67.877 68.868 0.024 0.000 0.883 124 T HN 1.289 nan 8.240 nan 0.000 0.493 125 G N 1.487 110.337 108.800 0.084 0.000 2.179 125 G HA2 -0.269 3.699 3.960 0.013 0.000 0.260 125 G HA3 -0.269 3.699 3.960 0.013 0.000 0.260 125 G C 0.733 175.697 174.900 0.107 0.000 0.977 125 G CA 0.269 45.419 45.100 0.084 0.000 0.641 125 G HN 0.548 nan 8.290 nan 0.000 0.533 126 N N -0.863 117.927 118.700 0.149 0.000 2.205 126 N HA 0.169 4.917 4.740 0.013 0.000 0.201 126 N C 0.005 175.733 175.510 0.363 0.000 1.128 126 N CA 0.116 53.279 53.050 0.189 0.000 0.867 126 N CB 0.189 38.758 38.487 0.135 0.000 0.996 126 N HN 0.642 nan 8.380 nan 0.000 0.503 127 W N 3.458 124.805 121.300 0.079 0.000 1.713 127 W HA 0.267 4.933 4.660 0.010 0.000 0.303 127 W C -2.905 173.677 176.519 0.104 0.000 0.915 127 W CA -1.166 56.245 57.345 0.110 0.000 1.751 127 W CB 1.281 30.859 29.460 0.197 0.000 1.955 127 W HN -0.153 nan 8.180 nan 0.000 0.405 128 P HA 0.099 nan 4.420 nan 0.000 0.271 128 P C -0.099 177.110 177.300 -0.152 0.000 1.216 128 P CA 0.231 63.312 63.100 -0.031 0.000 0.771 128 P CB 1.517 33.199 31.700 -0.031 0.000 0.864 129 I N 4.123 124.663 120.570 -0.049 0.000 2.291 129 I HA 0.105 4.282 4.170 0.013 0.000 0.292 129 I C 1.266 177.359 176.117 -0.040 0.000 1.064 129 I CA 0.004 61.266 61.300 -0.064 0.000 1.269 129 I CB -0.095 37.901 38.000 -0.006 0.000 1.418 129 I HN 0.326 nan 8.210 nan 0.000 0.485 130 N N 4.329 123.001 118.700 -0.047 0.000 2.508 130 N HA 0.035 4.783 4.740 0.013 0.000 0.186 130 N C 0.446 175.958 175.510 0.003 0.000 1.034 130 N CA 0.590 53.630 53.050 -0.017 0.000 0.885 130 N CB 0.498 38.975 38.487 -0.017 0.000 1.135 130 N HN 0.286 nan 8.380 nan 0.000 0.435 131 V N 4.348 124.273 119.914 0.018 0.000 2.372 131 V HA 0.274 4.402 4.120 0.013 0.000 0.261 131 V C 0.348 176.461 176.094 0.031 0.000 1.055 131 V CA -0.197 62.124 62.300 0.035 0.000 0.930 131 V CB -0.156 31.706 31.823 0.065 0.000 1.031 131 V HN 0.327 nan 8.190 nan 0.000 0.479 132 R N 2.976 123.488 120.500 0.019 0.000 2.716 132 R HA 0.640 4.988 4.340 0.013 0.000 0.271 132 R C -1.486 174.816 176.300 0.003 0.000 1.028 132 R CA -0.888 55.218 56.100 0.009 0.000 0.883 132 R CB 1.933 32.227 30.300 -0.009 0.000 1.250 132 R HN 0.087 nan 8.270 nan 0.000 0.465 133 V N 0.682 120.595 119.914 -0.002 0.000 3.121 133 V HA 0.181 4.309 4.120 0.013 0.000 0.344 133 V C -0.874 175.212 176.094 -0.013 0.000 1.390 133 V CA 0.531 62.828 62.300 -0.005 0.000 1.177 133 V CB -1.088 30.734 31.823 -0.002 0.000 1.163 133 V HN 0.908 nan 8.190 nan 0.000 0.484 134 D N -2.864 117.524 120.400 -0.020 0.000 2.738 134 D HA 0.120 4.768 4.640 0.013 0.000 0.308 134 D C 0.875 177.158 176.300 -0.029 0.000 1.311 134 D CA 0.195 54.181 54.000 -0.024 0.000 0.799 134 D CB 0.566 41.348 40.800 -0.029 0.000 1.332 134 D HN -0.111 nan 8.370 nan 0.000 0.441 135 S N -1.346 114.341 115.700 -0.022 0.000 2.481 135 S HA 0.003 4.481 4.470 0.013 0.000 0.231 135 S C 0.645 175.229 174.600 -0.027 0.000 0.996 135 S CA -0.054 58.140 58.200 -0.010 0.000 0.942 135 S CB -0.518 62.688 63.200 0.009 0.000 0.768 135 S HN 0.441 nan 8.310 nan 0.000 0.520 136 R N 2.103 122.550 120.500 -0.089 0.000 2.347 136 R HA 0.257 4.605 4.340 0.013 0.000 0.304 136 R C 0.717 176.876 176.300 -0.235 0.000 1.072 136 R CA 0.618 56.583 56.100 -0.224 0.000 0.980 136 R CB 0.373 30.401 30.300 -0.453 0.000 0.986 136 R HN 0.480 nan 8.270 nan 0.000 0.448 137 T N -0.956 113.520 114.554 -0.130 0.000 3.174 137 T HA 0.134 4.492 4.350 0.013 0.000 0.269 137 T C -0.172 174.578 174.700 0.083 0.000 1.017 137 T CA -0.500 61.595 62.100 -0.008 0.000 0.899 137 T CB -0.168 68.739 68.868 0.066 0.000 1.077 137 T HN 0.548 nan 8.240 nan 0.000 0.552 138 Y N -0.116 120.237 120.300 0.087 0.000 2.468 138 Y HA 0.782 5.340 4.550 0.013 0.000 0.342 138 Y C -0.226 175.767 175.900 0.155 0.000 1.021 138 Y CA -2.584 55.590 58.100 0.124 0.000 1.079 138 Y CB 0.663 39.181 38.460 0.097 0.000 1.226 138 Y HN -0.043 nan 8.280 nan 0.000 0.460 139 L N 4.157 125.604 121.223 0.374 0.000 2.499 139 L HA 0.334 4.682 4.340 0.013 0.000 0.273 139 L C -0.509 176.524 176.870 0.271 0.000 1.195 139 L CA 0.225 55.255 54.840 0.317 0.000 0.882 139 L CB 0.102 42.389 42.059 0.380 0.000 1.133 139 L HN 0.827 nan 8.230 nan 0.000 0.483 140 R N 5.040 125.642 120.500 0.170 0.000 2.750 140 R HA 0.767 5.115 4.340 0.013 0.000 0.281 140 R C -0.962 175.381 176.300 0.071 0.000 0.972 140 R CA -0.932 55.248 56.100 0.133 0.000 0.912 140 R CB 2.064 32.412 30.300 0.081 0.000 1.187 140 R HN 0.633 nan 8.270 nan 0.000 0.464 141 R N -0.021 120.488 120.500 0.015 0.000 2.707 141 R HA 0.365 4.713 4.340 0.013 0.000 0.272 141 R C -1.201 175.015 176.300 -0.141 0.000 1.011 141 R CA -0.793 55.261 56.100 -0.076 0.000 0.893 141 R CB 2.404 32.618 30.300 -0.143 0.000 1.233 141 R HN 0.506 nan 8.270 nan 0.000 0.464 142 S N 2.524 118.093 115.700 -0.219 0.000 2.293 142 S HA 0.298 4.776 4.470 0.013 0.000 0.154 142 S C -0.548 173.769 174.600 -0.472 0.000 1.602 142 S CA -0.666 57.369 58.200 -0.274 0.000 1.260 142 S CB 0.115 63.202 63.200 -0.188 0.000 1.270 142 S HN 0.460 nan 8.310 nan 0.000 0.416 143 L N 3.136 123.965 121.223 -0.657 0.000 2.615 143 L HA 0.243 4.591 4.340 0.013 0.000 0.271 143 L C 1.630 177.789 176.870 -1.185 0.000 1.183 143 L CA 0.845 54.986 54.840 -1.165 0.000 0.933 143 L CB -0.238 41.117 42.059 -1.173 0.000 1.199 143 L HN 0.917 nan 8.230 nan 0.000 0.487 144 G N 2.700 110.443 108.800 -1.762 0.000 2.155 144 G HA2 -0.286 3.682 3.960 0.013 0.000 0.257 144 G HA3 -0.286 3.682 3.960 0.013 0.000 0.257 144 G C 0.917 175.540 174.900 -0.461 0.000 0.983 144 G CA 0.385 44.872 45.100 -1.022 0.000 0.676 144 G HN 0.908 nan 8.290 nan 0.000 0.528 145 G N -0.373 108.177 108.800 -0.416 0.000 2.394 145 G HA2 0.156 4.124 3.960 0.013 0.000 0.215 145 G HA3 0.156 4.124 3.960 0.013 0.000 0.215 145 G C 1.670 176.481 174.900 -0.150 0.000 1.165 145 G CA 1.817 46.778 45.100 -0.232 0.000 0.784 145 G HN 0.727 nan 8.290 nan 0.000 0.535 146 S N -1.429 114.188 115.700 -0.139 0.000 2.524 146 S HA 0.437 4.914 4.470 0.013 0.000 0.215 146 S C -0.247 174.331 174.600 -0.037 0.000 0.986 146 S CA -0.143 58.013 58.200 -0.073 0.000 0.911 146 S CB 0.838 64.004 63.200 -0.057 0.000 0.805 146 S HN 0.116 nan 8.310 nan 0.000 0.501 147 V N 0.564 120.463 119.914 -0.024 0.000 2.891 147 V HA 0.653 4.781 4.120 0.013 0.000 0.304 147 V C -0.397 175.766 176.094 0.114 0.000 1.171 147 V CA -0.510 61.818 62.300 0.047 0.000 0.943 147 V CB 1.826 33.690 31.823 0.068 0.000 1.037 147 V HN 0.080 nan 8.190 nan 0.000 0.427 148 A N 4.575 127.458 122.820 0.106 0.000 2.275 148 A HA 0.529 4.857 4.320 0.013 0.000 0.212 148 A C 0.423 178.151 177.584 0.240 0.000 1.201 148 A CA 0.291 52.409 52.037 0.134 0.000 0.843 148 A CB 0.076 19.116 19.000 0.067 0.000 0.873 148 A HN 0.680 nan 8.150 nan 0.000 0.492 149 E N -0.683 119.655 120.200 0.230 0.000 2.321 149 E HA 0.449 4.807 4.350 0.013 0.000 0.278 149 E C -1.192 175.371 176.600 -0.062 0.000 0.902 149 E CA -0.473 56.002 56.400 0.126 0.000 0.758 149 E CB 1.591 31.322 29.700 0.051 0.000 1.213 149 E HN 0.241 nan 8.360 nan 0.000 0.426 150 L N 2.458 123.474 121.223 -0.345 0.000 2.472 150 L HA 0.282 4.630 4.340 0.013 0.000 0.260 150 L C -1.958 174.761 176.870 -0.252 0.000 1.209 150 L CA -1.542 52.987 54.840 -0.518 0.000 0.817 150 L CB -0.010 41.607 42.059 -0.737 0.000 1.106 150 L HN 0.178 nan 8.230 nan 0.000 0.479 151 P HA 0.038 nan 4.420 nan 0.000 0.268 151 P C -0.688 176.643 177.300 0.051 0.000 1.208 151 P CA -0.221 62.844 63.100 -0.058 0.000 0.777 151 P CB 0.466 32.165 31.700 -0.002 0.000 0.875 152 T N -0.828 113.759 114.554 0.057 0.000 2.912 152 T HA 0.362 4.720 4.350 0.013 0.000 0.280 152 T C 1.189 175.941 174.700 0.087 0.000 0.989 152 T CA -0.592 61.544 62.100 0.059 0.000 0.995 152 T CB 1.204 70.094 68.868 0.037 0.000 1.077 152 T HN 0.101 nan 8.240 nan 0.000 0.531 153 R N 1.084 121.621 120.500 0.061 0.000 2.105 153 R HA 0.019 4.367 4.340 0.013 0.000 0.239 153 R C 2.440 178.778 176.300 0.063 0.000 1.135 153 R CA 2.117 58.252 56.100 0.058 0.000 0.967 153 R CB -1.451 28.868 30.300 0.031 0.000 0.861 153 R HN 0.845 nan 8.270 nan 0.000 0.442 154 A N 0.332 123.184 122.820 0.052 0.000 1.972 154 A HA -0.151 4.177 4.320 0.013 0.000 0.219 154 A C 1.966 179.588 177.584 0.064 0.000 1.169 154 A CA 1.669 53.737 52.037 0.050 0.000 0.635 154 A CB -0.426 18.598 19.000 0.039 0.000 0.810 154 A HN 0.554 nan 8.150 nan 0.000 0.446 155 E N -0.450 119.794 120.200 0.072 0.000 2.072 155 E HA -0.102 4.256 4.350 0.013 0.000 0.191 155 E C 1.973 178.644 176.600 0.117 0.000 0.985 155 E CA 1.160 57.610 56.400 0.084 0.000 0.801 155 E CB -0.255 29.489 29.700 0.072 0.000 0.750 155 E HN 0.376 nan 8.360 nan 0.000 0.452 156 V N 2.057 122.056 119.914 0.142 0.000 2.332 156 V HA -0.252 3.876 4.120 0.013 0.000 0.248 156 V C 2.203 178.384 176.094 0.145 0.000 1.055 156 V CA 1.738 64.139 62.300 0.168 0.000 1.038 156 V CB -0.435 31.485 31.823 0.161 0.000 0.651 156 V HN 0.235 nan 8.190 nan 0.000 0.450 157 E N 0.588 120.852 120.200 0.107 0.000 2.110 157 E HA -0.184 4.174 4.350 0.013 0.000 0.193 157 E C 2.509 179.174 176.600 0.109 0.000 0.988 157 E CA 1.671 58.127 56.400 0.093 0.000 0.804 157 E CB -0.445 29.292 29.700 0.061 0.000 0.745 157 E HN 0.768 nan 8.360 nan 0.000 0.458 158 S N 0.494 116.255 115.700 0.101 0.000 2.399 158 S HA -0.102 4.376 4.470 0.013 0.000 0.231 158 S C 2.229 176.900 174.600 0.119 0.000 1.022 158 S CA 1.225 59.481 58.200 0.092 0.000 0.983 158 S CB -0.433 62.810 63.200 0.073 0.000 0.803 158 S HN 0.052 nan 8.310 nan 0.000 0.480 159 V N 1.894 121.907 119.914 0.166 0.000 2.407 159 V HA 0.037 4.165 4.120 0.013 0.000 0.245 159 V C 2.527 178.859 176.094 0.397 0.000 1.041 159 V CA 1.415 63.858 62.300 0.238 0.000 1.040 159 V CB -0.776 31.190 31.823 0.237 0.000 0.671 159 V HN 0.464 nan 8.190 nan 0.000 0.455 160 L N 0.391 121.836 121.223 0.371 0.000 2.261 160 L HA -0.152 4.196 4.340 0.013 0.000 0.216 160 L C 2.444 179.557 176.870 0.405 0.000 1.114 160 L CA 1.329 56.402 54.840 0.390 0.000 0.777 160 L CB -0.601 41.596 42.059 0.229 0.000 0.910 160 L HN 0.388 nan 8.230 nan 0.000 0.440 161 A N -0.297 122.697 122.820 0.290 0.000 2.208 161 A HA 0.123 4.451 4.320 0.013 0.000 0.209 161 A C 1.104 178.853 177.584 0.274 0.000 1.161 161 A CA -0.021 52.178 52.037 0.269 0.000 0.782 161 A CB -0.386 18.699 19.000 0.141 0.000 0.816 161 A HN 0.282 nan 8.150 nan 0.000 0.477 162 I N 1.145 121.860 120.570 0.242 0.000 2.436 162 I HA 0.025 4.203 4.170 0.013 0.000 0.289 162 I C 1.015 177.148 176.117 0.027 0.000 1.083 162 I CA -0.292 61.084 61.300 0.127 0.000 1.372 162 I CB 1.245 39.309 38.000 0.108 0.000 1.408 162 I HN 0.110 nan 8.210 nan 0.000 0.516 163 S N 4.527 120.156 115.700 -0.118 0.000 2.414 163 S HA 0.050 4.528 4.470 0.013 0.000 0.227 163 S C 1.047 175.677 174.600 0.051 0.000 1.022 163 S CA 0.191 58.167 58.200 -0.373 0.000 0.958 163 S CB 0.073 63.187 63.200 -0.142 0.000 0.797 163 S HN 0.771 nan 8.310 nan 0.000 0.493 164 A N 0.866 123.773 122.820 0.144 0.000 2.409 164 A HA 0.435 4.763 4.320 0.013 0.000 0.262 164 A C 0.625 178.399 177.584 0.318 0.000 1.113 164 A CA -0.444 51.732 52.037 0.232 0.000 0.790 164 A CB -0.085 18.997 19.000 0.137 0.000 1.046 164 A HN 0.424 nan 8.150 nan 0.000 0.496 165 Y N 1.747 122.219 120.300 0.287 0.000 2.145 165 Y HA -0.055 4.503 4.550 0.013 0.000 0.286 165 Y C 0.570 176.475 175.900 0.009 0.000 1.145 165 Y CA 2.372 60.511 58.100 0.065 0.000 1.148 165 Y CB 0.337 38.864 38.460 0.110 0.000 0.981 165 Y HN 0.702 nan 8.280 nan 0.000 0.507 166 D N -1.317 119.135 120.400 0.087 0.000 2.639 166 D HA 0.426 5.074 4.640 0.013 0.000 0.271 166 D C -1.878 174.502 176.300 0.134 0.000 1.254 166 D CA -0.463 53.550 54.000 0.021 0.000 0.810 166 D CB 1.373 42.197 40.800 0.039 0.000 1.351 166 D HN 0.092 nan 8.370 nan 0.000 0.427 167 L N 1.058 122.251 121.223 -0.050 0.000 2.424 167 L HA 0.499 4.847 4.340 0.013 0.000 0.258 167 L C -2.357 173.987 176.870 -0.876 0.000 0.995 167 L CA -2.032 52.631 54.840 -0.296 0.000 0.821 167 L CB 2.581 44.549 42.059 -0.152 0.000 1.383 167 L HN 0.182 nan 8.230 nan 0.000 0.410 168 P HA -0.007 nan 4.420 nan 0.000 0.264 168 P C -2.176 174.865 177.300 -0.432 0.000 1.179 168 P CA -0.527 62.020 63.100 -0.922 0.000 0.763 168 P CB -0.030 31.399 31.700 -0.452 0.000 0.806 169 P HA 0.060 nan 4.420 nan 0.000 0.253 169 P C -0.638 176.605 177.300 -0.094 0.000 1.459 169 P CA -0.329 62.653 63.100 -0.197 0.000 0.908 169 P CB -0.382 31.258 31.700 -0.100 0.000 1.470 170 Y N -0.097 120.177 120.300 -0.043 0.000 3.168 170 Y HA -0.305 4.253 4.550 0.014 0.000 0.207 170 Y C 0.822 176.681 175.900 -0.067 0.000 1.280 170 Y CA 0.450 58.521 58.100 -0.049 0.000 1.235 170 Y CB -2.429 36.017 38.460 -0.023 0.000 1.370 170 Y HN 0.395 nan 8.280 nan 0.000 0.537 171 N N -2.167 116.530 118.700 -0.005 0.000 3.574 171 N HA 0.351 5.099 4.740 0.013 0.000 0.340 171 N C 0.761 176.179 175.510 -0.153 0.000 1.650 171 N CA -0.301 52.700 53.050 -0.081 0.000 0.762 171 N CB -0.142 38.280 38.487 -0.107 0.000 2.206 171 N HN -0.070 nan 8.380 nan 0.000 0.621 172 S N -1.938 113.588 115.700 -0.290 0.000 2.507 172 S HA 0.077 4.555 4.470 0.013 0.000 0.235 172 S C 1.367 175.853 174.600 -0.190 0.000 0.988 172 S CA 0.676 58.640 58.200 -0.393 0.000 0.944 172 S CB -0.800 61.870 63.200 -0.883 0.000 0.762 172 S HN 0.805 nan 8.310 nan 0.000 0.526 173 A N 0.847 123.572 122.820 -0.158 0.000 2.275 173 A HA 0.479 4.807 4.320 0.013 0.000 0.212 173 A C 1.072 178.603 177.584 -0.089 0.000 1.201 173 A CA -0.241 51.731 52.037 -0.108 0.000 0.843 173 A CB -0.274 18.663 19.000 -0.105 0.000 0.873 173 A HN 0.434 nan 8.150 nan 0.000 0.492 174 S N 1.495 117.138 115.700 -0.093 0.000 2.572 174 S HA 0.219 4.697 4.470 0.013 0.000 0.279 174 S C 0.334 174.912 174.600 -0.036 0.000 1.341 174 S CA -0.357 57.792 58.200 -0.085 0.000 1.043 174 S CB 0.538 63.682 63.200 -0.093 0.000 0.887 174 S HN 0.511 nan 8.310 nan 0.000 0.516 175 E N 0.609 120.809 120.200 0.000 0.000 2.385 175 E HA 0.593 4.951 4.350 0.013 0.000 0.254 175 E C 0.825 177.481 176.600 0.093 0.000 1.228 175 E CA 0.211 56.675 56.400 0.107 0.000 0.956 175 E CB 0.504 30.247 29.700 0.071 0.000 1.116 175 E HN 0.910 nan 8.360 nan 0.000 0.507 176 G N -0.280 108.591 108.800 0.118 0.000 2.655 176 G HA2 -0.273 3.695 3.960 0.013 0.000 0.680 176 G HA3 -0.273 3.695 3.960 0.013 0.000 0.680 176 G C 0.043 174.985 174.900 0.069 0.000 1.302 176 G CA -0.165 44.969 45.100 0.057 0.000 0.872 176 G HN 0.401 nan 8.290 nan 0.000 0.540 177 F N 1.112 120.946 119.950 -0.193 0.000 2.084 177 F HA 0.052 4.586 4.527 0.011 0.000 0.296 177 F C 2.743 178.332 175.800 -0.352 0.000 1.111 177 F CA 2.471 60.291 58.000 -0.301 0.000 1.224 177 F CB -0.212 38.410 39.000 -0.630 0.000 0.991 177 F HN 0.561 nan 8.300 nan 0.000 0.471 178 R N 0.882 120.916 120.500 -0.777 0.000 2.096 178 R HA -0.253 4.095 4.340 0.013 0.000 0.240 178 R C 1.943 177.927 176.300 -0.527 0.000 1.139 178 R CA 2.116 57.701 56.100 -0.858 0.000 0.952 178 R CB -1.382 28.416 30.300 -0.837 0.000 0.854 178 R HN 0.368 nan 8.270 nan 0.000 0.436 179 N N -0.277 118.237 118.700 -0.311 0.000 2.331 179 N HA -0.100 4.648 4.740 0.013 0.000 0.180 179 N C 1.469 176.829 175.510 -0.251 0.000 1.019 179 N CA 1.128 54.050 53.050 -0.214 0.000 0.881 179 N CB -0.084 38.331 38.487 -0.120 0.000 0.972 179 N HN 0.353 nan 8.380 nan 0.000 0.435 180 H N -0.954 117.971 119.070 -0.242 0.000 2.395 180 H HA 0.039 4.602 4.556 0.013 0.000 0.299 180 H C 1.624 176.811 175.328 -0.236 0.000 1.070 180 H CA 1.069 57.010 56.048 -0.178 0.000 1.356 180 H CB -0.074 29.633 29.762 -0.091 0.000 1.401 180 H HN 0.122 nan 8.280 nan 0.000 0.524 181 L N 0.932 121.969 121.223 -0.309 0.000 2.027 181 L HA -0.108 4.240 4.340 0.013 0.000 0.206 181 L C 2.166 178.899 176.870 -0.229 0.000 1.074 181 L CA 1.830 56.480 54.840 -0.317 0.000 0.745 181 L CB -0.674 40.971 42.059 -0.689 0.000 0.898 181 L HN 0.278 nan 8.230 nan 0.000 0.433 182 E N -0.847 119.123 120.200 -0.383 0.000 2.058 182 E HA -0.143 4.215 4.350 0.013 0.000 0.194 182 E C 1.359 177.699 176.600 -0.432 0.000 0.997 182 E CA 1.499 57.552 56.400 -0.578 0.000 0.801 182 E CB -0.225 28.932 29.700 -0.905 0.000 0.746 182 E HN 0.678 nan 8.360 nan 0.000 0.450 183 G N -1.359 107.185 108.800 -0.426 0.000 2.205 183 G HA2 -0.185 3.783 3.960 0.013 0.000 0.180 183 G HA3 -0.185 3.783 3.960 0.013 0.000 0.180 183 G C 0.303 174.958 174.900 -0.409 0.000 1.004 183 G CA 0.101 44.966 45.100 -0.392 0.000 0.670 183 G HN 0.313 nan 8.290 nan 0.000 0.496 184 W N 0.863 122.027 121.300 -0.226 0.000 2.519 184 W HA 0.370 5.038 4.660 0.012 0.000 0.266 184 W C 1.428 177.810 176.519 -0.229 0.000 1.253 184 W CA 0.328 57.553 57.345 -0.200 0.000 1.274 184 W CB 0.234 29.577 29.460 -0.195 0.000 1.114 184 W HN -0.007 nan 8.180 nan 0.000 0.596 185 R N 0.081 120.484 120.500 -0.162 0.000 2.750 185 R HA 0.587 4.935 4.340 0.013 0.000 0.281 185 R C 0.450 176.482 176.300 -0.446 0.000 0.972 185 R CA 0.140 56.057 56.100 -0.305 0.000 0.912 185 R CB 1.189 31.241 30.300 -0.414 0.000 1.187 185 R HN 0.122 nan 8.270 nan 0.000 0.464 186 G N 0.065 108.745 108.800 -0.201 0.000 2.568 186 G HA2 -0.297 3.671 3.960 0.013 0.000 0.222 186 G HA3 -0.297 3.671 3.960 0.013 0.000 0.222 186 G C 0.575 175.469 174.900 -0.010 0.000 1.321 186 G CA -0.144 44.945 45.100 -0.020 0.000 0.893 186 G HN 0.566 nan 8.290 nan 0.000 0.569 187 V N -1.716 118.228 119.914 0.050 0.000 2.913 187 V HA 0.198 4.326 4.120 0.013 0.000 0.260 187 V C 1.015 177.086 176.094 -0.037 0.000 1.098 187 V CA 2.022 64.332 62.300 0.016 0.000 1.121 187 V CB -1.196 30.653 31.823 0.043 0.000 0.714 187 V HN 2.667 nan 8.190 nan 0.000 0.487 188 N N -0.539 118.120 118.700 -0.067 0.000 2.883 188 N HA -0.150 4.598 4.740 0.013 0.000 0.277 188 N C -0.243 175.166 175.510 -0.167 0.000 1.707 188 N CA 0.878 53.841 53.050 -0.145 0.000 1.494 188 N CB -1.237 37.150 38.487 -0.166 0.000 0.821 188 N HN 0.461 nan 8.380 nan 0.000 0.482 189 L N 2.345 123.473 121.223 -0.158 0.000 2.370 189 L HA 0.082 4.430 4.340 0.013 0.000 0.191 189 L C 2.228 178.892 176.870 -0.344 0.000 1.203 189 L CA 0.303 55.017 54.840 -0.211 0.000 0.825 189 L CB -0.856 41.230 42.059 0.045 0.000 1.048 189 L HN 0.743 nan 8.230 nan 0.000 0.487 190 H N 0.768 119.699 119.070 -0.231 0.000 2.357 190 H HA -0.121 4.442 4.556 0.013 0.000 0.301 190 H C 1.759 177.040 175.328 -0.078 0.000 1.082 190 H CA 1.919 57.912 56.048 -0.091 0.000 1.342 190 H CB 0.127 29.889 29.762 -0.000 0.000 1.389 190 H HN 0.267 nan 8.280 nan 0.000 0.511 191 N N 1.021 119.516 118.700 -0.342 0.000 2.120 191 N HA -0.136 4.612 4.740 0.013 0.000 0.188 191 N C 2.275 177.588 175.510 -0.329 0.000 1.024 191 N CA 1.077 53.865 53.050 -0.437 0.000 0.852 191 N CB -0.529 37.591 38.487 -0.613 0.000 1.003 191 N HN 0.434 nan 8.380 nan 0.000 0.424 192 R N 0.748 121.047 120.500 -0.335 0.000 2.096 192 R HA -0.032 4.316 4.340 0.013 0.000 0.235 192 R C 1.649 177.770 176.300 -0.298 0.000 1.127 192 R CA 0.896 56.835 56.100 -0.269 0.000 0.968 192 R CB -0.154 29.987 30.300 -0.265 0.000 0.861 192 R HN -0.026 nan 8.270 nan 0.000 0.440 193 V N 0.553 120.132 119.914 -0.558 0.000 2.358 193 V HA -0.249 3.879 4.120 0.013 0.000 0.246 193 V C 2.218 178.098 176.094 -0.357 0.000 1.047 193 V CA 1.881 63.763 62.300 -0.697 0.000 1.035 193 V CB -0.733 30.196 31.823 -1.489 0.000 0.658 193 V HN 0.473 nan 8.190 nan 0.000 0.452 194 H N -0.340 118.508 119.070 -0.371 0.000 2.352 194 H HA -0.128 4.436 4.556 0.013 0.000 0.299 194 H C 2.414 177.715 175.328 -0.046 0.000 1.097 194 H CA 2.038 58.004 56.048 -0.138 0.000 1.311 194 H CB -0.192 29.491 29.762 -0.131 0.000 1.377 194 H HN 0.310 nan 8.280 nan 0.000 0.504 195 V N -0.005 119.939 119.914 0.051 0.000 2.407 195 V HA -0.253 3.875 4.120 0.013 0.000 0.248 195 V C 2.263 178.396 176.094 0.064 0.000 1.055 195 V CA 1.770 64.088 62.300 0.031 0.000 1.049 195 V CB -0.641 31.172 31.823 -0.017 0.000 0.662 195 V HN 0.476 nan 8.190 nan 0.000 0.455 196 W N 0.347 121.579 121.300 -0.112 0.000 2.381 196 W HA -0.158 4.510 4.660 0.013 0.000 0.301 196 W C 2.265 178.746 176.519 -0.064 0.000 1.205 196 W CA 1.874 59.166 57.345 -0.089 0.000 1.285 196 W CB -0.152 29.245 29.460 -0.105 0.000 1.133 196 W HN 0.039 nan 8.180 nan 0.000 0.521 197 V N 1.149 121.209 119.914 0.243 0.000 2.358 197 V HA 0.006 4.134 4.120 0.013 0.000 0.246 197 V C 1.694 177.728 176.094 -0.100 0.000 1.047 197 V CA 1.692 64.027 62.300 0.057 0.000 1.035 197 V CB -1.657 30.315 31.823 0.249 0.000 0.658 197 V HN 0.537 nan 8.190 nan 0.000 0.452 198 G N -1.132 107.655 108.800 -0.021 0.000 2.642 198 G HA2 0.256 4.224 3.960 0.013 0.000 0.231 198 G HA3 0.256 4.224 3.960 0.013 0.000 0.231 198 G C 0.585 175.492 174.900 0.011 0.000 1.338 198 G CA -0.365 44.713 45.100 -0.036 0.000 0.883 198 G HN 1.720 nan 8.290 nan 0.000 0.570 199 G N -1.662 107.138 108.800 -0.000 0.000 2.581 199 G HA2 -0.126 3.842 3.960 0.013 0.000 0.291 199 G HA3 -0.126 3.842 3.960 0.013 0.000 0.291 199 G C 0.954 175.890 174.900 0.059 0.000 1.277 199 G CA 1.601 46.718 45.100 0.028 0.000 0.959 199 G HN 1.742 nan 8.290 nan 0.000 0.554 200 Q N -0.862 118.989 119.800 0.085 0.000 2.226 200 Q HA 0.150 4.498 4.340 0.013 0.000 0.204 200 Q C 2.894 178.989 176.000 0.158 0.000 0.975 200 Q CA 1.796 57.663 55.803 0.106 0.000 0.866 200 Q CB -0.131 28.681 28.738 0.124 0.000 0.915 200 Q HN 0.505 nan 8.270 nan 0.000 0.440 201 M N -0.675 119.042 119.600 0.196 0.000 2.358 201 M HA -0.058 4.430 4.480 0.013 0.000 0.264 201 M C 1.427 177.925 176.300 0.329 0.000 1.064 201 M CA 1.072 56.557 55.300 0.310 0.000 1.093 201 M CB -0.623 32.141 32.600 0.273 0.000 1.401 201 M HN 0.234 nan 8.290 nan 0.000 0.440 202 A N -0.051 122.876 122.820 0.178 0.000 2.278 202 A HA 0.115 4.443 4.320 0.013 0.000 0.212 202 A C 1.119 178.749 177.584 0.076 0.000 1.213 202 A CA 0.607 52.714 52.037 0.117 0.000 0.840 202 A CB -0.557 18.479 19.000 0.060 0.000 0.866 202 A HN 0.496 nan 8.150 nan 0.000 0.489 203 T N -5.959 108.654 114.554 0.098 0.000 2.905 203 T HA 0.534 4.892 4.350 0.013 0.000 0.283 203 T C 1.278 176.036 174.700 0.097 0.000 1.031 203 T CA 0.145 62.288 62.100 0.071 0.000 1.002 203 T CB 1.218 70.123 68.868 0.061 0.000 1.200 203 T HN 0.248 nan 8.240 nan 0.000 0.560 204 G N -0.218 108.624 108.800 0.070 0.000 2.498 204 G HA2 -0.003 3.965 3.960 0.013 0.000 0.219 204 G HA3 -0.003 3.965 3.960 0.013 0.000 0.219 204 G C 1.025 176.036 174.900 0.185 0.000 1.119 204 G CA 0.898 46.049 45.100 0.084 0.000 0.766 204 G HN 1.303 nan 8.290 nan 0.000 0.552 205 V N -0.052 119.946 119.914 0.141 0.000 3.063 205 V HA 0.282 4.410 4.120 0.013 0.000 0.379 205 V C 1.842 177.992 176.094 0.093 0.000 1.310 205 V CA 0.417 62.796 62.300 0.132 0.000 1.333 205 V CB -0.351 31.527 31.823 0.090 0.000 1.331 205 V HN 0.271 nan 8.190 nan 0.000 0.527 206 S N 1.027 116.790 115.700 0.105 0.000 2.419 206 S HA -0.026 4.452 4.470 0.013 0.000 0.233 206 S C -0.438 174.089 174.600 -0.122 0.000 1.016 206 S CA 1.278 59.556 58.200 0.131 0.000 0.974 206 S CB -1.609 61.852 63.200 0.436 0.000 0.786 206 S HN 0.613 nan 8.310 nan 0.000 0.492 207 P HA 0.071 nan 4.420 nan 0.000 0.239 207 P C 0.835 178.146 177.300 0.019 0.000 1.184 207 P CA 0.475 63.102 63.100 -0.787 0.000 0.760 207 P CB -0.276 30.770 31.700 -1.090 0.000 0.884 208 N N -0.382 118.414 118.700 0.160 0.000 2.272 208 N HA -0.120 4.628 4.740 0.013 0.000 0.185 208 N C 0.512 176.341 175.510 0.530 0.000 1.014 208 N CA 1.204 54.474 53.050 0.367 0.000 0.870 208 N CB -0.461 38.164 38.487 0.230 0.000 0.975 208 N HN 0.204 nan 8.380 nan 0.000 0.433 209 D N 0.162 120.771 120.400 0.349 0.000 2.280 209 D HA 0.156 4.804 4.640 0.013 0.000 0.243 209 D C -1.790 174.645 176.300 0.226 0.000 1.129 209 D CA -2.213 51.946 54.000 0.266 0.000 0.848 209 D CB 1.683 42.617 40.800 0.223 0.000 1.107 209 D HN -0.051 nan 8.370 nan 0.000 0.471 210 P HA -0.152 nan 4.420 nan 0.000 0.220 210 P C 1.466 178.920 177.300 0.257 0.000 1.144 210 P CA 0.352 63.567 63.100 0.192 0.000 0.800 210 P CB 0.374 31.814 31.700 -0.434 0.000 0.772 211 V N -1.266 118.706 119.914 0.096 0.000 2.867 211 V HA -0.217 3.911 4.120 0.013 0.000 0.260 211 V C 1.911 178.144 176.094 0.232 0.000 1.099 211 V CA 1.168 63.515 62.300 0.078 0.000 1.122 211 V CB -1.325 30.498 31.823 -0.000 0.000 0.708 211 V HN -0.008 nan 8.190 nan 0.000 0.490 212 F N 0.287 120.252 119.950 0.026 0.000 2.087 212 F HA -0.278 4.255 4.527 0.010 0.000 0.299 212 F C 1.742 177.552 175.800 0.016 0.000 1.100 212 F CA 2.617 60.580 58.000 -0.062 0.000 1.226 212 F CB -0.402 38.322 39.000 -0.459 0.000 0.983 212 F HN 0.334 nan 8.300 nan 0.000 0.479 213 W N -0.242 121.272 121.300 0.356 0.000 2.388 213 W HA -0.102 4.572 4.660 0.023 0.000 0.294 213 W C 2.015 178.674 176.519 0.234 0.000 1.212 213 W CA 0.289 57.784 57.345 0.250 0.000 1.271 213 W CB -0.839 28.775 29.460 0.256 0.000 1.126 213 W HN 0.009 nan 8.180 nan 0.000 0.535 214 L N -0.623 120.856 121.223 0.425 0.000 2.109 214 L HA -0.161 4.187 4.340 0.013 0.000 0.207 214 L C 2.430 179.576 176.870 0.461 0.000 1.086 214 L CA 1.861 56.916 54.840 0.357 0.000 0.760 214 L CB -1.594 40.576 42.059 0.185 0.000 0.910 214 L HN 0.078 nan 8.230 nan 0.000 0.437 215 H N -0.963 118.321 119.070 0.356 0.000 2.293 215 H HA -0.161 4.404 4.556 0.014 0.000 0.300 215 H C 2.274 177.687 175.328 0.142 0.000 1.082 215 H CA 2.012 58.258 56.048 0.329 0.000 1.308 215 H CB -0.187 29.656 29.762 0.135 0.000 1.375 215 H HN 0.334 nan 8.280 nan 0.000 0.495 216 H N -0.471 118.493 119.070 -0.176 0.000 2.456 216 H HA 0.012 4.575 4.556 0.013 0.000 0.296 216 H C 2.140 177.493 175.328 0.042 0.000 1.079 216 H CA 1.073 56.988 56.048 -0.220 0.000 1.322 216 H CB -0.242 29.343 29.762 -0.295 0.000 1.388 216 H HN 0.556 nan 8.280 nan 0.000 0.538 217 A N 0.361 123.345 122.820 0.273 0.000 2.015 217 A HA -0.197 4.131 4.320 0.013 0.000 0.219 217 A C 2.141 179.889 177.584 0.274 0.000 1.163 217 A CA 1.062 53.281 52.037 0.304 0.000 0.646 217 A CB -0.641 18.570 19.000 0.352 0.000 0.806 217 A HN 0.426 nan 8.150 nan 0.000 0.448 218 Y N 0.253 120.608 120.300 0.092 0.000 2.243 218 Y HA -0.048 4.509 4.550 0.012 0.000 0.293 218 Y C 2.278 178.091 175.900 -0.144 0.000 1.124 218 Y CA 1.248 59.269 58.100 -0.132 0.000 1.159 218 Y CB -0.296 38.019 38.460 -0.242 0.000 1.008 218 Y HN 0.047 nan 8.280 nan 0.000 0.527 219 V N 0.652 120.489 119.914 -0.129 0.000 2.324 219 V HA -0.340 3.788 4.120 0.013 0.000 0.250 219 V C 2.036 178.099 176.094 -0.052 0.000 1.060 219 V CA 2.401 64.620 62.300 -0.137 0.000 1.042 219 V CB -0.777 30.936 31.823 -0.183 0.000 0.650 219 V HN 0.433 nan 8.190 nan 0.000 0.450 220 D N -0.287 120.150 120.400 0.062 0.000 2.144 220 D HA -0.212 4.436 4.640 0.013 0.000 0.200 220 D C 2.234 178.643 176.300 0.183 0.000 0.978 220 D CA 1.344 55.504 54.000 0.265 0.000 0.833 220 D CB -0.134 40.875 40.800 0.348 0.000 0.961 220 D HN 0.373 nan 8.370 nan 0.000 0.470 221 K N -0.125 120.200 120.400 -0.125 0.000 2.057 221 K HA -0.096 4.232 4.320 0.013 0.000 0.207 221 K C 2.167 178.491 176.600 -0.460 0.000 1.049 221 K CA 0.820 56.717 56.287 -0.650 0.000 0.931 221 K CB -0.110 31.726 32.500 -1.107 0.000 0.714 221 K HN 0.221 nan 8.250 nan 0.000 0.440 222 L N -0.197 120.784 121.223 -0.405 0.000 2.131 222 L HA -0.200 4.148 4.340 0.013 0.000 0.210 222 L C 2.360 179.401 176.870 0.285 0.000 1.092 222 L CA 0.971 55.720 54.840 -0.150 0.000 0.759 222 L CB -0.514 41.430 42.059 -0.192 0.000 0.903 222 L HN 0.454 nan 8.230 nan 0.000 0.435 223 W N 1.157 122.554 121.300 0.162 0.000 2.358 223 W HA -0.182 4.486 4.660 0.013 0.000 0.303 223 W C 2.518 179.228 176.519 0.319 0.000 1.208 223 W CA 1.368 58.943 57.345 0.384 0.000 1.274 223 W CB -0.515 29.146 29.460 0.336 0.000 1.138 223 W HN 0.108 nan 8.180 nan 0.000 0.515 224 A N 0.263 123.157 122.820 0.123 0.000 1.940 224 A HA -0.234 4.094 4.320 0.013 0.000 0.219 224 A C 1.907 179.491 177.584 -0.001 0.000 1.176 224 A CA 1.972 53.983 52.037 -0.043 0.000 0.631 224 A CB -0.786 18.077 19.000 -0.228 0.000 0.814 224 A HN 0.482 nan 8.150 nan 0.000 0.446 225 E N -1.771 118.412 120.200 -0.028 0.000 2.072 225 E HA -0.217 4.141 4.350 0.013 0.000 0.191 225 E C 1.761 178.378 176.600 0.028 0.000 0.985 225 E CA 1.168 57.543 56.400 -0.041 0.000 0.801 225 E CB -0.256 29.391 29.700 -0.089 0.000 0.750 225 E HN 0.876 nan 8.360 nan 0.000 0.452 226 W N 2.194 123.453 121.300 -0.068 0.000 2.338 226 W HA -0.233 4.433 4.660 0.011 0.000 0.304 226 W C 2.002 178.511 176.519 -0.017 0.000 1.212 226 W CA 1.687 58.949 57.345 -0.138 0.000 1.264 226 W CB -0.026 29.061 29.460 -0.622 0.000 1.142 226 W HN 0.010 nan 8.180 nan 0.000 0.512 227 Q N -0.183 119.681 119.800 0.108 0.000 2.135 227 Q HA -0.221 4.127 4.340 0.013 0.000 0.204 227 Q C 2.277 178.143 176.000 -0.223 0.000 0.981 227 Q CA 1.382 57.116 55.803 -0.114 0.000 0.856 227 Q CB -0.342 28.421 28.738 0.042 0.000 0.902 227 Q HN 0.144 nan 8.270 nan 0.000 0.425 228 R N 0.590 120.998 120.500 -0.155 0.000 2.092 228 R HA -0.035 4.312 4.340 0.013 0.000 0.231 228 R C 1.994 178.134 176.300 -0.266 0.000 1.119 228 R CA 1.146 57.148 56.100 -0.163 0.000 0.970 228 R CB -0.287 29.950 30.300 -0.104 0.000 0.864 228 R HN 0.269 nan 8.270 nan 0.000 0.440 229 R N -0.370 119.897 120.500 -0.389 0.000 2.189 229 R HA -0.004 4.344 4.340 0.013 0.000 0.218 229 R C 0.175 175.949 176.300 -0.877 0.000 1.074 229 R CA 0.801 56.531 56.100 -0.617 0.000 0.991 229 R CB 0.112 29.965 30.300 -0.745 0.000 0.883 229 R HN 0.339 nan 8.270 nan 0.000 0.457 230 H N -0.319 118.441 119.070 -0.517 0.000 2.429 230 H HA 0.165 4.728 4.556 0.013 0.000 0.231 230 H C -2.033 173.036 175.328 -0.433 0.000 1.416 230 H CA -1.807 53.927 56.048 -0.523 0.000 1.443 230 H CB 1.253 30.532 29.762 -0.805 0.000 1.591 230 H HN 0.036 nan 8.280 nan 0.000 0.507 231 P HA -0.135 nan 4.420 nan 0.000 0.223 231 P C 0.842 178.094 177.300 -0.080 0.000 1.144 231 P CA 1.113 64.134 63.100 -0.132 0.000 0.783 231 P CB 0.337 31.974 31.700 -0.105 0.000 0.771 232 D N -1.773 118.589 120.400 -0.063 0.000 2.349 232 D HA 0.058 4.706 4.640 0.013 0.000 0.214 232 D C 0.111 176.420 176.300 0.015 0.000 1.063 232 D CA -0.042 53.949 54.000 -0.016 0.000 0.847 232 D CB -0.192 40.605 40.800 -0.006 0.000 0.933 232 D HN -0.044 nan 8.370 nan 0.000 0.513 233 S N -0.355 115.340 115.700 -0.009 0.000 2.501 233 S HA 0.802 5.280 4.470 0.013 0.000 0.301 233 S C -0.409 174.315 174.600 0.206 0.000 1.096 233 S CA -0.536 57.720 58.200 0.095 0.000 1.063 233 S CB 1.948 65.166 63.200 0.030 0.000 1.042 233 S HN 0.490 nan 8.310 nan 0.000 0.494 234 A N 1.503 124.520 122.820 0.329 0.000 2.583 234 A HA 0.682 5.010 4.320 0.013 0.000 0.289 234 A C -1.421 176.320 177.584 0.260 0.000 1.151 234 A CA -0.787 51.448 52.037 0.330 0.000 0.695 234 A CB 0.267 19.388 19.000 0.202 0.000 1.290 234 A HN 0.744 nan 8.150 nan 0.000 0.419 235 Y N 0.712 120.962 120.300 -0.083 0.000 2.987 235 Y HA 0.241 4.801 4.550 0.016 0.000 0.339 235 Y C 0.317 176.184 175.900 -0.056 0.000 1.272 235 Y CA 1.883 59.742 58.100 -0.401 0.000 1.562 235 Y CB 0.330 38.640 38.460 -0.249 0.000 1.253 235 Y HN 0.925 nan 8.280 nan 0.000 0.604 236 V N 5.013 124.713 119.914 -0.356 0.000 3.007 236 V HA 0.697 4.825 4.120 0.013 0.000 0.311 236 V C -2.825 172.974 176.094 -0.491 0.000 1.120 236 V CA -2.512 59.703 62.300 -0.141 0.000 0.980 236 V CB 1.874 33.775 31.823 0.131 0.000 1.033 236 V HN 0.661 nan 8.190 nan 0.000 0.429 237 P HA 0.338 nan 4.420 nan 0.000 0.276 237 P C 0.043 177.360 177.300 0.028 0.000 1.261 237 P CA -0.013 62.968 63.100 -0.200 0.000 0.800 237 P CB 1.218 32.702 31.700 -0.360 0.000 1.066 238 T N -3.073 111.524 114.554 0.072 0.000 3.308 238 T HA 0.604 4.962 4.350 0.013 0.000 0.270 238 T C 0.302 175.049 174.700 0.078 0.000 0.992 238 T CA -0.367 61.794 62.100 0.103 0.000 0.931 238 T CB -1.106 67.826 68.868 0.107 0.000 1.142 238 T HN 0.821 nan 8.240 nan 0.000 0.525 239 G N -0.815 108.023 108.800 0.064 0.000 2.521 239 G HA2 0.471 4.439 3.960 0.013 0.000 0.589 239 G HA3 0.471 4.439 3.960 0.013 0.000 0.589 239 G C 0.378 175.308 174.900 0.051 0.000 1.501 239 G CA -0.162 44.972 45.100 0.056 0.000 0.887 239 G HN 1.421 nan 8.290 nan 0.000 0.654 240 G N -0.134 108.694 108.800 0.047 0.000 2.147 240 G HA2 0.039 4.007 3.960 0.013 0.000 0.244 240 G HA3 0.039 4.007 3.960 0.013 0.000 0.244 240 G C 0.377 175.305 174.900 0.047 0.000 1.005 240 G CA 1.056 46.184 45.100 0.045 0.000 0.713 240 G HN 1.781 nan 8.290 nan 0.000 0.515 241 T N 2.549 117.129 114.554 0.043 0.000 2.738 241 T HA 0.517 4.875 4.350 0.013 0.000 0.298 241 T C -2.112 172.615 174.700 0.045 0.000 0.962 241 T CA -0.932 61.197 62.100 0.048 0.000 0.972 241 T CB 1.963 70.840 68.868 0.015 0.000 0.928 241 T HN 0.123 nan 8.240 nan 0.000 0.474 242 P HA 0.207 nan 4.420 nan 0.000 0.268 242 P C 0.280 177.603 177.300 0.039 0.000 1.204 242 P CA 0.290 63.413 63.100 0.038 0.000 0.768 242 P CB 0.334 32.054 31.700 0.033 0.000 0.842 243 D N -0.745 119.674 120.400 0.033 0.000 2.792 243 D HA -0.123 4.525 4.640 0.013 0.000 0.192 243 D C -0.295 176.028 176.300 0.038 0.000 1.007 243 D CA 0.997 55.014 54.000 0.028 0.000 1.020 243 D CB -1.294 39.518 40.800 0.019 0.000 1.089 243 D HN 0.168 nan 8.370 nan 0.000 0.438 244 V N 0.859 120.798 119.914 0.042 0.000 2.680 244 V HA 0.465 4.593 4.120 0.013 0.000 0.309 244 V C 0.515 176.643 176.094 0.057 0.000 1.052 244 V CA -0.948 61.376 62.300 0.039 0.000 0.908 244 V CB 2.441 34.260 31.823 -0.006 0.000 1.001 244 V HN -0.090 nan 8.190 nan 0.000 0.431 245 V N 4.238 124.215 119.914 0.105 0.000 2.415 245 V HA 0.153 4.281 4.120 0.013 0.000 0.267 245 V C 0.419 176.624 176.094 0.185 0.000 1.042 245 V CA -0.257 62.131 62.300 0.146 0.000 1.000 245 V CB 0.150 32.089 31.823 0.195 0.000 1.015 245 V HN 0.822 nan 8.190 nan 0.000 0.478 246 D N 2.894 123.373 120.400 0.131 0.000 2.360 246 D HA 0.072 4.720 4.640 0.013 0.000 0.242 246 D C 1.193 177.599 176.300 0.177 0.000 1.184 246 D CA -0.494 53.602 54.000 0.161 0.000 0.930 246 D CB 1.666 42.518 40.800 0.087 0.000 1.161 246 D HN 0.396 nan 8.370 nan 0.000 0.447 247 L N 2.002 123.358 121.223 0.222 0.000 2.064 247 L HA -0.241 4.107 4.340 0.013 0.000 0.216 247 L C 1.161 178.009 176.870 -0.037 0.000 1.077 247 L CA 1.931 56.795 54.840 0.041 0.000 0.766 247 L CB -0.366 41.778 42.059 0.142 0.000 0.890 247 L HN 0.318 nan 8.230 nan 0.000 0.435 248 N N -0.344 118.370 118.700 0.024 0.000 2.214 248 N HA 0.121 4.869 4.740 0.013 0.000 0.214 248 N C -0.383 175.146 175.510 0.031 0.000 1.132 248 N CA 0.049 53.109 53.050 0.017 0.000 0.856 248 N CB 0.247 38.750 38.487 0.027 0.000 1.020 248 N HN 0.577 nan 8.380 nan 0.000 0.509 249 E N 0.310 120.536 120.200 0.042 0.000 2.283 249 E HA 0.215 4.572 4.350 0.013 0.000 0.271 249 E C 0.247 176.890 176.600 0.073 0.000 1.031 249 E CA -0.441 55.996 56.400 0.061 0.000 0.868 249 E CB 1.142 30.887 29.700 0.075 0.000 1.094 249 E HN 0.122 nan 8.360 nan 0.000 0.401 250 T N -0.683 113.927 114.554 0.092 0.000 2.874 250 T HA 0.484 4.842 4.350 0.013 0.000 0.281 250 T C 0.175 174.983 174.700 0.179 0.000 0.994 250 T CA -0.704 61.472 62.100 0.126 0.000 1.015 250 T CB 0.667 69.611 68.868 0.126 0.000 1.028 250 T HN 0.283 nan 8.240 nan 0.000 0.523 251 M N 1.566 121.324 119.600 0.263 0.000 2.364 251 M HA 0.382 4.870 4.480 0.013 0.000 0.334 251 M C 0.049 176.576 176.300 0.378 0.000 1.107 251 M CA -0.806 54.713 55.300 0.365 0.000 0.988 251 M CB 2.004 34.930 32.600 0.544 0.000 1.673 251 M HN 0.591 nan 8.290 nan 0.000 0.441 252 K N 3.315 123.895 120.400 0.301 0.000 2.258 252 K HA 0.149 4.477 4.320 0.013 0.000 0.264 252 K C -1.605 174.988 176.600 -0.011 0.000 1.007 252 K CA -1.171 55.250 56.287 0.222 0.000 0.941 252 K CB 0.543 33.236 32.500 0.323 0.000 0.966 252 K HN 0.358 nan 8.250 nan 0.000 0.480 253 P HA -0.093 nan 4.420 nan 0.000 0.240 253 P C 0.391 177.523 177.300 -0.281 0.000 1.190 253 P CA 0.819 63.752 63.100 -0.280 0.000 0.781 253 P CB 0.228 31.711 31.700 -0.360 0.000 0.931 254 W N 1.068 122.418 121.300 0.084 0.000 2.388 254 W HA -0.025 4.650 4.660 0.024 0.000 0.294 254 W C 0.957 177.511 176.519 0.058 0.000 1.212 254 W CA 0.345 57.717 57.345 0.046 0.000 1.271 254 W CB -1.832 27.631 29.460 0.005 0.000 1.126 254 W HN 0.143 nan 8.180 nan 0.000 0.535 255 N N -0.887 117.992 118.700 0.298 0.000 2.895 255 N HA -0.197 4.551 4.740 0.013 0.000 0.237 255 N C 0.809 176.428 175.510 0.182 0.000 0.934 255 N CA 2.464 55.636 53.050 0.203 0.000 0.984 255 N CB -1.886 36.681 38.487 0.133 0.000 1.089 255 N HN 0.376 nan 8.380 nan 0.000 0.604 256 T N -3.425 111.250 114.554 0.201 0.000 3.085 256 T HA 0.520 4.878 4.350 0.013 0.000 0.264 256 T C 0.296 175.053 174.700 0.096 0.000 1.019 256 T CA 0.002 62.179 62.100 0.128 0.000 0.910 256 T CB 0.869 69.805 68.868 0.113 0.000 1.059 256 T HN 0.093 nan 8.240 nan 0.000 0.542 257 V N 1.037 121.019 119.914 0.113 0.000 2.925 257 V HA 0.724 4.852 4.120 0.013 0.000 0.311 257 V C -1.597 174.532 176.094 0.059 0.000 1.104 257 V CA -1.237 61.085 62.300 0.036 0.000 0.954 257 V CB 2.340 34.113 31.823 -0.082 0.000 1.022 257 V HN 0.427 nan 8.190 nan 0.000 0.427 258 R N 4.622 125.133 120.500 0.019 0.000 2.832 258 R HA 0.518 4.866 4.340 0.013 0.000 0.271 258 R C -2.122 174.149 176.300 -0.049 0.000 0.996 258 R CA -1.804 54.300 56.100 0.006 0.000 0.977 258 R CB 1.284 31.580 30.300 -0.006 0.000 1.168 258 R HN 0.391 nan 8.270 nan 0.000 0.482 259 P HA -0.269 nan 4.420 nan 0.000 0.216 259 P C 0.933 178.119 177.300 -0.190 0.000 1.154 259 P CA 1.850 64.785 63.100 -0.275 0.000 0.865 259 P CB 0.091 31.270 31.700 -0.868 0.000 0.789 260 A N -0.143 122.581 122.820 -0.161 0.000 1.986 260 A HA -0.237 4.091 4.320 0.013 0.000 0.220 260 A C 1.852 179.420 177.584 -0.027 0.000 1.171 260 A CA 2.011 54.005 52.037 -0.072 0.000 0.640 260 A CB -1.315 17.659 19.000 -0.043 0.000 0.811 260 A HN 0.170 nan 8.150 nan 0.000 0.451 261 D N -0.966 119.426 120.400 -0.014 0.000 2.349 261 D HA 0.095 4.743 4.640 0.013 0.000 0.224 261 D C 1.058 177.411 176.300 0.089 0.000 1.029 261 D CA 0.601 54.614 54.000 0.021 0.000 0.879 261 D CB 0.209 41.024 40.800 0.024 0.000 0.906 261 D HN 0.468 nan 8.370 nan 0.000 0.528 262 L N 0.008 121.276 121.223 0.075 0.000 2.966 262 L HA 0.187 4.535 4.340 0.013 0.000 0.262 262 L C 1.962 178.889 176.870 0.095 0.000 1.165 262 L CA 0.033 54.952 54.840 0.133 0.000 0.978 262 L CB 0.526 42.641 42.059 0.093 0.000 1.337 262 L HN -0.126 nan 8.230 nan 0.000 0.563 263 L N -0.611 120.633 121.223 0.035 0.000 2.141 263 L HA -0.056 4.292 4.340 0.013 0.000 0.209 263 L C 0.672 177.420 176.870 -0.203 0.000 1.094 263 L CA 0.859 55.648 54.840 -0.085 0.000 0.763 263 L CB -0.236 41.831 42.059 0.013 0.000 0.908 263 L HN 0.212 nan 8.230 nan 0.000 0.437 264 D N -0.120 120.205 120.400 -0.125 0.000 2.428 264 D HA 0.018 4.666 4.640 0.013 0.000 0.221 264 D C 1.405 177.567 176.300 -0.229 0.000 1.123 264 D CA -0.346 53.530 54.000 -0.207 0.000 0.869 264 D CB 0.594 41.266 40.800 -0.215 0.000 1.032 264 D HN 0.210 nan 8.370 nan 0.000 0.506 265 H N 1.724 120.654 119.070 -0.233 0.000 2.521 265 H HA -0.105 4.457 4.556 0.010 0.000 0.286 265 H C 1.187 176.245 175.328 -0.450 0.000 1.034 265 H CA 1.461 57.294 56.048 -0.359 0.000 1.278 265 H CB -0.657 28.823 29.762 -0.470 0.000 1.386 265 H HN 0.401 nan 8.280 nan 0.000 0.567 266 T N -1.728 112.292 114.554 -0.890 0.000 3.007 266 T HA 0.157 4.515 4.350 0.013 0.000 0.270 266 T C 2.205 176.650 174.700 -0.425 0.000 1.107 266 T CA 0.698 62.438 62.100 -0.600 0.000 1.118 266 T CB -0.434 68.138 68.868 -0.493 0.000 0.889 266 T HN 0.457 nan 8.240 nan 0.000 0.506 267 A N 0.099 122.615 122.820 -0.507 0.000 2.125 267 A HA 0.083 4.411 4.320 0.013 0.000 0.219 267 A C 1.702 178.875 177.584 -0.685 0.000 1.156 267 A CA 0.992 52.652 52.037 -0.629 0.000 0.671 267 A CB -0.700 17.782 19.000 -0.864 0.000 0.794 267 A HN 0.747 nan 8.150 nan 0.000 0.459 268 Y N -2.993 117.146 120.300 -0.269 0.000 2.638 268 Y HA 0.330 4.872 4.550 -0.014 0.000 0.275 268 Y C 0.287 176.171 175.900 -0.026 0.000 1.122 268 Y CA -0.101 57.913 58.100 -0.143 0.000 1.266 268 Y CB 0.510 38.900 38.460 -0.116 0.000 1.317 268 Y HN 0.418 nan 8.280 nan 0.000 0.501 269 Y N -2.263 118.085 120.300 0.079 0.000 2.677 269 Y HA 0.614 5.160 4.550 -0.005 0.000 0.334 269 Y C -0.685 175.196 175.900 -0.031 0.000 1.196 269 Y CA -1.844 56.248 58.100 -0.013 0.000 1.059 269 Y CB 0.654 39.068 38.460 -0.077 0.000 1.315 269 Y HN -0.118 nan 8.280 nan 0.000 0.455 270 T N -1.363 113.250 114.554 0.099 0.000 2.940 270 T HA 0.768 5.126 4.350 0.013 0.000 0.288 270 T C -1.043 173.620 174.700 -0.062 0.000 1.045 270 T CA -0.737 61.405 62.100 0.070 0.000 1.018 270 T CB 1.579 70.505 68.868 0.096 0.000 1.151 270 T HN 0.473 nan 8.240 nan 0.000 0.529 271 F N 1.402 121.496 119.950 0.240 0.000 2.403 271 F HA 0.303 4.847 4.527 0.028 0.000 0.326 271 F C 1.818 177.722 175.800 0.173 0.000 1.081 271 F CA -0.786 57.336 58.000 0.202 0.000 1.041 271 F CB 0.922 39.988 39.000 0.109 0.000 1.234 271 F HN 0.770 nan 8.300 nan 0.000 0.503 272 D N 0.743 121.382 120.400 0.397 0.000 2.123 272 D HA -0.068 4.580 4.640 0.013 0.000 0.196 272 D C 0.211 176.640 176.300 0.216 0.000 0.992 272 D CA 1.382 55.530 54.000 0.247 0.000 0.833 272 D CB -0.250 40.677 40.800 0.213 0.000 0.954 272 D HN 0.432 nan 8.370 nan 0.000 0.455 273 A N -0.867 122.105 122.820 0.254 0.000 2.488 273 A HA 0.607 4.935 4.320 0.013 0.000 0.298 273 A C -1.475 176.183 177.584 0.122 0.000 1.044 273 A CA -0.768 51.364 52.037 0.160 0.000 0.693 273 A CB 1.509 20.575 19.000 0.110 0.000 1.272 273 A HN 0.189 nan 8.150 nan 0.000 0.402 274 L N 0.000 121.274 121.223 0.084 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 42.112 42.059 0.089 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502