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 2zwe_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 DALEHH 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 0.000 174.742 174.700 0.070 0.000 1.109 2 T CA 0.000 62.136 62.100 0.060 0.000 1.349 2 T CB 0.000 68.916 68.868 0.081 0.000 0.612 3 V N 3.548 123.491 119.914 0.047 0.000 2.384 3 V HA 0.569 4.696 4.120 0.013 0.000 0.287 3 V C 0.401 176.520 176.094 0.043 0.000 1.020 3 V CA -0.926 61.406 62.300 0.053 0.000 0.850 3 V CB 1.561 33.423 31.823 0.064 0.000 0.987 3 V HN 0.844 nan 8.190 nan 0.000 0.436 4 R N 3.886 124.404 120.500 0.030 0.000 2.254 4 R HA 0.523 4.871 4.340 0.013 0.000 0.318 4 R C -0.548 175.934 176.300 0.303 0.000 1.031 4 R CA -0.518 55.647 56.100 0.108 0.000 0.905 4 R CB 1.348 31.666 30.300 0.030 0.000 1.050 4 R HN 0.616 nan 8.270 nan 0.000 0.456 5 K N 1.637 122.121 120.400 0.141 0.000 2.203 5 K HA 0.172 4.500 4.320 0.013 0.000 0.251 5 K C -0.209 176.110 176.600 -0.469 0.000 0.944 5 K CA -1.025 55.260 56.287 -0.002 0.000 0.829 5 K CB 1.293 33.768 32.500 -0.040 0.000 1.125 5 K HN 0.356 nan 8.250 nan 0.000 0.430 6 N N 2.612 120.826 118.700 -0.811 0.000 2.411 6 N HA -0.107 4.640 4.740 0.013 0.000 0.265 6 N C 0.813 176.048 175.510 -0.459 0.000 1.266 6 N CA 0.499 52.912 53.050 -1.062 0.000 0.889 6 N CB 1.069 39.260 38.487 -0.493 0.000 1.069 6 N HN 0.588 nan 8.380 nan 0.000 0.476 7 Q N 4.350 123.934 119.800 -0.359 0.000 2.173 7 Q HA -0.182 4.166 4.340 0.013 0.000 0.208 7 Q C 1.559 177.552 176.000 -0.010 0.000 0.989 7 Q CA 2.375 58.124 55.803 -0.091 0.000 0.872 7 Q CB -0.616 28.048 28.738 -0.122 0.000 0.909 7 Q HN 0.585 nan 8.270 nan 0.000 0.420 8 A N 0.548 123.319 122.820 -0.082 0.000 2.125 8 A HA -0.103 4.225 4.320 0.013 0.000 0.219 8 A C 2.112 179.674 177.584 -0.036 0.000 1.156 8 A CA 1.596 53.611 52.037 -0.037 0.000 0.671 8 A CB -0.843 18.130 19.000 -0.045 0.000 0.794 8 A HN 0.669 nan 8.150 nan 0.000 0.459 9 T N -2.867 111.647 114.554 -0.067 0.000 3.069 9 T HA 0.438 4.795 4.350 0.013 0.000 0.252 9 T C 0.419 175.080 174.700 -0.065 0.000 1.053 9 T CA -0.368 61.698 62.100 -0.057 0.000 0.964 9 T CB -0.436 68.398 68.868 -0.057 0.000 1.005 9 T HN 0.200 nan 8.240 nan 0.000 0.532 10 L N 3.517 124.688 121.223 -0.086 0.000 2.456 10 L HA 0.304 4.652 4.340 0.013 0.000 0.272 10 L C 1.290 178.091 176.870 -0.116 0.000 1.189 10 L CA -0.556 54.210 54.840 -0.124 0.000 0.846 10 L CB 0.579 42.504 42.059 -0.224 0.000 1.111 10 L HN 0.370 nan 8.230 nan 0.000 0.475 11 T N -0.650 113.843 114.554 -0.102 0.000 2.788 11 T HA 0.293 4.651 4.350 0.013 0.000 0.287 11 T C 1.219 175.851 174.700 -0.115 0.000 1.007 11 T CA -0.198 61.850 62.100 -0.086 0.000 1.005 11 T CB 1.400 70.231 68.868 -0.061 0.000 1.012 11 T HN 0.650 nan 8.240 nan 0.000 0.530 12 A N 0.522 123.289 122.820 -0.089 0.000 1.917 12 A HA -0.140 4.188 4.320 0.013 0.000 0.219 12 A C 2.025 179.552 177.584 -0.095 0.000 1.182 12 A CA 2.260 54.240 52.037 -0.095 0.000 0.633 12 A CB -1.342 17.621 19.000 -0.062 0.000 0.819 12 A HN 1.019 nan 8.150 nan 0.000 0.448 13 D N -0.847 119.509 120.400 -0.072 0.000 2.117 13 D HA -0.118 4.529 4.640 0.013 0.000 0.198 13 D C 1.950 178.211 176.300 -0.065 0.000 0.982 13 D CA 1.487 55.452 54.000 -0.058 0.000 0.828 13 D CB -0.137 40.638 40.800 -0.041 0.000 0.967 13 D HN 0.620 nan 8.370 nan 0.000 0.464 14 E N -0.029 120.122 120.200 -0.081 0.000 2.077 14 E HA -0.185 4.173 4.350 0.013 0.000 0.193 14 E C 2.104 178.633 176.600 -0.118 0.000 0.989 14 E CA 0.877 57.227 56.400 -0.083 0.000 0.800 14 E CB 0.060 29.700 29.700 -0.101 0.000 0.746 14 E HN 0.273 nan 8.360 nan 0.000 0.452 15 K N 0.532 120.789 120.400 -0.239 0.000 2.032 15 K HA -0.185 4.142 4.320 0.013 0.000 0.209 15 K C 2.285 178.805 176.600 -0.134 0.000 1.048 15 K CA 1.169 57.229 56.287 -0.378 0.000 0.927 15 K CB -0.169 32.005 32.500 -0.543 0.000 0.712 15 K HN -0.006 nan 8.250 nan 0.000 0.441 16 R N 1.406 121.845 120.500 -0.102 0.000 2.083 16 R HA -0.146 4.201 4.340 0.013 0.000 0.237 16 R C 2.162 178.452 176.300 -0.016 0.000 1.137 16 R CA 1.647 57.716 56.100 -0.052 0.000 0.951 16 R CB -0.014 30.254 30.300 -0.052 0.000 0.851 16 R HN 0.125 nan 8.270 nan 0.000 0.434 17 R N -0.761 119.737 120.500 -0.003 0.000 2.115 17 R HA -0.114 4.234 4.340 0.013 0.000 0.226 17 R C 2.178 178.507 176.300 0.049 0.000 1.100 17 R CA 1.426 57.532 56.100 0.011 0.000 0.980 17 R CB -0.413 29.892 30.300 0.009 0.000 0.875 17 R HN 0.250 nan 8.270 nan 0.000 0.445 18 F N 1.090 121.012 119.950 -0.046 0.000 2.113 18 F HA -0.179 4.352 4.527 0.007 0.000 0.297 18 F C 1.958 177.805 175.800 0.079 0.000 1.103 18 F CA 1.228 59.233 58.000 0.008 0.000 1.248 18 F CB -0.267 38.739 39.000 0.011 0.000 0.999 18 F HN -0.289 nan 8.300 nan 0.000 0.475 19 V N 0.738 120.707 119.914 0.092 0.000 2.295 19 V HA -0.317 3.810 4.120 0.013 0.000 0.246 19 V C 2.771 178.835 176.094 -0.050 0.000 1.049 19 V CA 1.912 64.238 62.300 0.044 0.000 1.024 19 V CB -1.541 30.304 31.823 0.037 0.000 0.648 19 V HN 0.511 nan 8.190 nan 0.000 0.447 20 A N -0.229 122.563 122.820 -0.047 0.000 1.930 20 A HA -0.069 4.258 4.320 0.013 0.000 0.217 20 A C 2.405 179.963 177.584 -0.044 0.000 1.175 20 A CA 1.940 53.953 52.037 -0.040 0.000 0.627 20 A CB -0.714 18.267 19.000 -0.032 0.000 0.815 20 A HN 0.568 nan 8.150 nan 0.000 0.443 21 A N -0.574 122.193 122.820 -0.088 0.000 1.933 21 A HA 0.018 4.346 4.320 0.013 0.000 0.218 21 A C 2.214 179.730 177.584 -0.113 0.000 1.175 21 A CA 1.713 53.682 52.037 -0.114 0.000 0.628 21 A CB -0.852 18.054 19.000 -0.156 0.000 0.814 21 A HN 0.360 nan 8.150 nan 0.000 0.444 22 V N 0.110 119.928 119.914 -0.160 0.000 2.343 22 V HA -0.241 3.887 4.120 0.013 0.000 0.247 22 V C 2.532 178.759 176.094 0.222 0.000 1.051 22 V CA 1.907 64.220 62.300 0.023 0.000 1.036 22 V CB -0.674 31.121 31.823 -0.047 0.000 0.654 22 V HN 0.574 nan 8.190 nan 0.000 0.451 23 L N -0.125 121.213 121.223 0.193 0.000 2.141 23 L HA -0.156 4.192 4.340 0.013 0.000 0.209 23 L C 2.604 179.569 176.870 0.159 0.000 1.094 23 L CA 1.531 56.521 54.840 0.250 0.000 0.763 23 L CB -0.458 41.678 42.059 0.128 0.000 0.908 23 L HN 0.398 nan 8.230 nan 0.000 0.437 24 E N 0.904 121.157 120.200 0.089 0.000 2.072 24 E HA -0.173 4.184 4.350 0.013 0.000 0.191 24 E C 2.184 178.838 176.600 0.090 0.000 0.985 24 E CA 1.214 57.654 56.400 0.066 0.000 0.801 24 E CB -0.247 29.468 29.700 0.025 0.000 0.750 24 E HN 0.364 nan 8.360 nan 0.000 0.452 25 L N 0.188 121.478 121.223 0.112 0.000 2.079 25 L HA -0.185 4.163 4.340 0.013 0.000 0.210 25 L C 2.501 179.520 176.870 0.249 0.000 1.081 25 L CA 1.531 56.479 54.840 0.180 0.000 0.752 25 L CB -0.490 41.704 42.059 0.224 0.000 0.896 25 L HN 0.133 nan 8.230 nan 0.000 0.433 26 K N 0.651 121.181 120.400 0.217 0.000 2.001 26 K HA -0.197 4.131 4.320 0.013 0.000 0.208 26 K C 2.273 178.911 176.600 0.063 0.000 1.048 26 K CA 1.332 57.662 56.287 0.072 0.000 0.932 26 K CB -0.227 32.219 32.500 -0.089 0.000 0.715 26 K HN -0.001 nan 8.250 nan 0.000 0.437 27 R N 0.274 120.822 120.500 0.080 0.000 2.103 27 R HA -0.127 4.221 4.340 0.013 0.000 0.242 27 R C 1.903 178.238 176.300 0.059 0.000 1.142 27 R CA 2.068 58.205 56.100 0.061 0.000 0.960 27 R CB -0.419 29.918 30.300 0.061 0.000 0.858 27 R HN 0.443 nan 8.270 nan 0.000 0.439 28 S N -1.677 114.068 115.700 0.075 0.000 2.562 28 S HA 0.109 4.587 4.470 0.013 0.000 0.221 28 S C 1.314 175.960 174.600 0.076 0.000 0.975 28 S CA 0.637 58.878 58.200 0.068 0.000 0.918 28 S CB 0.578 63.820 63.200 0.069 0.000 0.772 28 S HN 0.619 nan 8.310 nan 0.000 0.531 29 G N 1.689 110.545 108.800 0.093 0.000 2.195 29 G HA2 -0.295 3.673 3.960 0.013 0.000 0.246 29 G HA3 -0.295 3.673 3.960 0.013 0.000 0.246 29 G C 1.024 176.010 174.900 0.143 0.000 0.984 29 G CA 0.254 45.412 45.100 0.097 0.000 0.633 29 G HN 0.518 nan 8.290 nan 0.000 0.525 30 R N -1.078 119.531 120.500 0.181 0.000 2.090 30 R HA 0.059 4.406 4.340 0.013 0.000 0.228 30 R C 2.154 178.696 176.300 0.403 0.000 1.110 30 R CA 1.410 57.651 56.100 0.234 0.000 0.973 30 R CB -0.368 30.075 30.300 0.238 0.000 0.869 30 R HN 0.486 nan 8.270 nan 0.000 0.440 31 Y N 2.244 122.729 120.300 0.307 0.000 2.128 31 Y HA -0.279 4.278 4.550 0.012 0.000 0.284 31 Y C 1.760 177.883 175.900 0.371 0.000 1.154 31 Y CA 1.823 60.167 58.100 0.408 0.000 1.149 31 Y CB -0.118 38.481 38.460 0.232 0.000 0.976 31 Y HN 0.011 nan 8.280 nan 0.000 0.505 32 D N -0.165 120.465 120.400 0.384 0.000 2.218 32 D HA -0.141 4.507 4.640 0.013 0.000 0.204 32 D C 1.877 178.293 176.300 0.193 0.000 0.976 32 D CA 1.119 55.272 54.000 0.255 0.000 0.853 32 D CB -0.096 40.789 40.800 0.142 0.000 0.939 32 D HN 0.486 nan 8.370 nan 0.000 0.481 33 E N -0.256 120.039 120.200 0.159 0.000 2.208 33 E HA -0.081 4.277 4.350 0.013 0.000 0.193 33 E C 1.981 178.621 176.600 0.066 0.000 0.988 33 E CA 0.193 56.630 56.400 0.062 0.000 0.828 33 E CB -0.316 29.363 29.700 -0.036 0.000 0.763 33 E HN 0.404 nan 8.360 nan 0.000 0.478 34 F N 0.628 120.669 119.950 0.152 0.000 2.186 34 F HA -0.173 4.358 4.527 0.006 0.000 0.299 34 F C 2.445 178.439 175.800 0.324 0.000 1.090 34 F CA 0.713 58.875 58.000 0.270 0.000 1.307 34 F CB -0.583 38.468 39.000 0.085 0.000 1.019 34 F HN -0.143 nan 8.300 nan 0.000 0.489 35 V N 0.081 120.187 119.914 0.319 0.000 2.343 35 V HA -0.296 3.832 4.120 0.013 0.000 0.247 35 V C 2.495 178.729 176.094 0.233 0.000 1.051 35 V CA 2.022 64.451 62.300 0.215 0.000 1.036 35 V CB -0.678 31.248 31.823 0.172 0.000 0.654 35 V HN 0.261 nan 8.190 nan 0.000 0.451 36 R N -0.267 120.350 120.500 0.194 0.000 2.075 36 R HA -0.143 4.205 4.340 0.013 0.000 0.232 36 R C 2.453 178.853 176.300 0.167 0.000 1.126 36 R CA 1.924 58.110 56.100 0.142 0.000 0.963 36 R CB -0.444 29.912 30.300 0.094 0.000 0.858 36 R HN 0.536 nan 8.270 nan 0.000 0.435 37 T N 0.251 114.940 114.554 0.224 0.000 2.684 37 T HA -0.220 4.138 4.350 0.013 0.000 0.267 37 T C 1.620 176.512 174.700 0.320 0.000 1.036 37 T CA 1.591 63.856 62.100 0.275 0.000 1.148 37 T CB -0.508 68.540 68.868 0.301 0.000 0.863 37 T HN 0.449 nan 8.240 nan 0.000 0.436 38 H N 1.164 120.356 119.070 0.203 0.000 2.353 38 H HA -0.089 4.474 4.556 0.012 0.000 0.300 38 H C 2.379 177.784 175.328 0.128 0.000 1.090 38 H CA 1.872 57.990 56.048 0.116 0.000 1.327 38 H CB -0.316 29.488 29.762 0.070 0.000 1.383 38 H HN 0.245 nan 8.280 nan 0.000 0.508 39 N N 0.641 119.401 118.700 0.100 0.000 2.166 39 N HA -0.133 4.615 4.740 0.013 0.000 0.186 39 N C 1.888 177.348 175.510 -0.084 0.000 1.019 39 N CA 1.503 54.553 53.050 0.000 0.000 0.856 39 N CB -0.101 38.433 38.487 0.078 0.000 0.993 39 N HN 0.514 nan 8.380 nan 0.000 0.426 40 E N -1.147 119.030 120.200 -0.038 0.000 2.051 40 E HA -0.164 4.193 4.350 0.013 0.000 0.192 40 E C 1.644 178.080 176.600 -0.273 0.000 0.991 40 E CA 1.008 57.323 56.400 -0.141 0.000 0.799 40 E CB -0.231 29.394 29.700 -0.124 0.000 0.748 40 E HN 0.432 nan 8.360 nan 0.000 0.449 41 F N 0.760 120.564 119.950 -0.243 0.000 2.146 41 F HA -0.129 4.408 4.527 0.016 0.000 0.298 41 F C 2.325 177.920 175.800 -0.342 0.000 1.096 41 F CA 0.660 58.471 58.000 -0.316 0.000 1.275 41 F CB -0.041 38.644 39.000 -0.525 0.000 1.008 41 F HN 0.023 nan 8.300 nan 0.000 0.480 42 I N -0.098 120.275 120.570 -0.329 0.000 2.286 42 I HA -0.310 3.868 4.170 0.013 0.000 0.248 42 I C 2.052 177.999 176.117 -0.282 0.000 1.115 42 I CA 1.590 62.589 61.300 -0.502 0.000 1.392 42 I CB -0.334 37.290 38.000 -0.626 0.000 1.065 42 I HN 0.227 nan 8.210 nan 0.000 0.418 43 M N -0.536 118.933 119.600 -0.218 0.000 2.492 43 M HA -0.087 4.401 4.480 0.013 0.000 0.262 43 M C 2.040 178.237 176.300 -0.171 0.000 1.090 43 M CA 1.198 56.399 55.300 -0.165 0.000 1.110 43 M CB -0.073 32.447 32.600 -0.133 0.000 1.407 43 M HN 0.254 nan 8.290 nan 0.000 0.470 44 S N -2.147 113.428 115.700 -0.208 0.000 2.514 44 S HA 0.089 4.566 4.470 0.013 0.000 0.223 44 S C 0.408 174.908 174.600 -0.166 0.000 1.046 44 S CA -0.438 57.639 58.200 -0.206 0.000 0.914 44 S CB -0.009 63.015 63.200 -0.295 0.000 0.807 44 S HN 0.199 nan 8.310 nan 0.000 0.497 45 D N 3.880 124.194 120.400 -0.143 0.000 2.389 45 D HA 0.283 4.930 4.640 0.013 0.000 0.263 45 D C 0.211 176.444 176.300 -0.112 0.000 1.255 45 D CA 0.786 54.734 54.000 -0.087 0.000 0.914 45 D CB 0.991 41.782 40.800 -0.014 0.000 1.116 45 D HN 0.598 nan 8.370 nan 0.000 0.502 46 T N -1.147 113.342 114.554 -0.107 0.000 2.907 46 T HA 0.252 4.610 4.350 0.013 0.000 0.292 46 T C 0.716 175.341 174.700 -0.126 0.000 1.043 46 T CA -0.912 61.110 62.100 -0.130 0.000 1.003 46 T CB 2.046 70.846 68.868 -0.115 0.000 1.084 46 T HN -0.075 nan 8.240 nan 0.000 0.483 47 D N 1.047 121.349 120.400 -0.163 0.000 2.219 47 D HA -0.052 4.595 4.640 0.013 0.000 0.205 47 D C 1.975 178.215 176.300 -0.099 0.000 0.970 47 D CA 1.624 55.531 54.000 -0.155 0.000 0.851 47 D CB 0.030 40.709 40.800 -0.201 0.000 0.943 47 D HN 0.711 nan 8.370 nan 0.000 0.488 48 S N -1.254 114.392 115.700 -0.089 0.000 2.539 48 S HA 0.392 4.870 4.470 0.013 0.000 0.221 48 S C 0.880 175.451 174.600 -0.048 0.000 0.987 48 S CA -0.055 58.108 58.200 -0.063 0.000 0.929 48 S CB 1.179 64.339 63.200 -0.066 0.000 0.832 48 S HN 0.159 nan 8.310 nan 0.000 0.492 49 G N 0.558 109.327 108.800 -0.052 0.000 3.166 49 G HA2 0.509 4.477 3.960 0.013 0.000 0.267 49 G HA3 0.509 4.477 3.960 0.013 0.000 0.267 49 G C -1.413 173.467 174.900 -0.033 0.000 1.256 49 G CA -0.812 44.263 45.100 -0.042 0.000 0.859 49 G HN 0.296 nan 8.290 nan 0.000 0.590 50 E N 0.402 120.582 120.200 -0.033 0.000 2.465 50 E HA 0.256 4.614 4.350 0.013 0.000 0.260 50 E C -0.103 176.483 176.600 -0.024 0.000 0.980 50 E CA 0.180 56.568 56.400 -0.019 0.000 0.927 50 E CB 0.287 29.970 29.700 -0.027 0.000 0.934 50 E HN 0.467 nan 8.360 nan 0.000 0.459 51 R N 2.326 122.829 120.500 0.005 0.000 2.522 51 R HA 0.372 4.719 4.340 0.013 0.000 0.283 51 R C -0.620 175.707 176.300 0.044 0.000 1.074 51 R CA -0.810 55.295 56.100 0.008 0.000 0.925 51 R CB 1.638 31.933 30.300 -0.007 0.000 1.205 51 R HN 0.399 nan 8.270 nan 0.000 0.436 52 T N 0.873 115.450 114.554 0.039 0.000 3.250 52 T HA 0.143 4.500 4.350 0.013 0.000 0.265 52 T C 1.382 175.956 174.700 -0.209 0.000 0.973 52 T CA 0.665 62.779 62.100 0.022 0.000 1.040 52 T CB 0.421 69.359 68.868 0.116 0.000 1.167 52 T HN 0.715 nan 8.240 nan 0.000 0.471 53 G N 0.468 108.969 108.800 -0.498 0.000 2.603 53 G HA2 0.191 4.159 3.960 0.013 0.000 0.214 53 G HA3 0.191 4.159 3.960 0.013 0.000 0.214 53 G C 0.225 174.834 174.900 -0.486 0.000 1.140 53 G CA 0.290 44.686 45.100 -1.173 0.000 0.800 53 G HN 0.460 nan 8.290 nan 0.000 0.533 54 H N -2.343 116.738 119.070 0.018 0.000 2.949 54 H HA 0.481 5.046 4.556 0.014 0.000 0.356 54 H C 0.216 175.573 175.328 0.048 0.000 1.212 54 H CA -0.660 55.490 56.048 0.169 0.000 1.136 54 H CB 0.821 30.674 29.762 0.151 0.000 1.869 54 H HN 0.168 nan 8.280 nan 0.000 0.556 55 R N -0.036 120.544 120.500 0.132 0.000 3.405 55 R HA -0.172 4.175 4.340 0.013 0.000 0.258 55 R C -1.126 175.157 176.300 -0.029 0.000 1.030 55 R CA 0.864 56.947 56.100 -0.029 0.000 0.691 55 R CB -2.783 27.371 30.300 -0.242 0.000 1.093 55 R HN 0.755 nan 8.270 nan 0.000 0.448 56 S N -3.194 112.524 115.700 0.031 0.000 2.595 56 S HA 0.495 4.973 4.470 0.013 0.000 0.270 56 S C -2.494 172.166 174.600 0.100 0.000 1.145 56 S CA -1.029 57.212 58.200 0.068 0.000 0.825 56 S CB 2.341 65.588 63.200 0.077 0.000 1.107 56 S HN -0.105 nan 8.310 nan 0.000 0.461 57 P HA -0.087 nan 4.420 nan 0.000 0.218 57 P C 1.370 178.851 177.300 0.302 0.000 1.148 57 P CA 1.862 65.020 63.100 0.097 0.000 0.822 57 P CB -0.386 31.237 31.700 -0.127 0.000 0.784 58 S N -1.784 114.113 115.700 0.329 0.000 2.607 58 S HA -0.065 4.413 4.470 0.013 0.000 0.224 58 S C 1.652 176.443 174.600 0.318 0.000 0.969 58 S CA -0.247 58.184 58.200 0.385 0.000 0.927 58 S CB -1.593 61.809 63.200 0.337 0.000 0.772 58 S HN -0.018 nan 8.310 nan 0.000 0.533 59 F N 2.667 122.672 119.950 0.091 0.000 2.115 59 F HA -0.160 4.378 4.527 0.017 0.000 0.300 59 F C 1.588 177.467 175.800 0.132 0.000 1.092 59 F CA 1.384 59.427 58.000 0.072 0.000 1.245 59 F CB -0.446 38.512 39.000 -0.070 0.000 0.995 59 F HN 0.203 nan 8.300 nan 0.000 0.481 60 L N 0.543 121.645 121.223 -0.202 0.000 2.034 60 L HA -0.074 4.274 4.340 0.013 0.000 0.203 60 L C -0.263 176.469 176.870 -0.229 0.000 1.074 60 L CA 1.151 55.665 54.840 -0.544 0.000 0.748 60 L CB -2.090 39.278 42.059 -1.151 0.000 0.905 60 L HN 0.070 nan 8.230 nan 0.000 0.439 61 P HA -0.228 nan 4.420 nan 0.000 0.218 61 P C 1.303 178.717 177.300 0.191 0.000 1.149 61 P CA 1.413 64.655 63.100 0.237 0.000 0.817 61 P CB -0.112 31.722 31.700 0.222 0.000 0.785 62 W N 0.897 122.230 121.300 0.056 0.000 2.355 62 W HA -0.185 4.489 4.660 0.025 0.000 0.309 62 W C 2.385 178.931 176.519 0.045 0.000 1.206 62 W CA 1.771 59.166 57.345 0.083 0.000 1.284 62 W CB -0.939 28.517 29.460 -0.006 0.000 1.145 62 W HN 0.041 nan 8.180 nan 0.000 0.502 63 H N -0.928 118.327 119.070 0.309 0.000 2.457 63 H HA -0.066 4.497 4.556 0.012 0.000 0.294 63 H C 2.171 177.600 175.328 0.169 0.000 1.064 63 H CA 1.992 58.171 56.048 0.219 0.000 1.330 63 H CB -0.260 29.475 29.762 -0.045 0.000 1.395 63 H HN 0.101 nan 8.280 nan 0.000 0.541 64 R N 0.578 121.226 120.500 0.246 0.000 2.073 64 R HA -0.159 4.189 4.340 0.013 0.000 0.234 64 R C 2.202 178.508 176.300 0.010 0.000 1.134 64 R CA 1.493 57.727 56.100 0.223 0.000 0.952 64 R CB 0.062 30.572 30.300 0.351 0.000 0.850 64 R HN 0.073 nan 8.270 nan 0.000 0.433 65 R N -0.209 120.173 120.500 -0.196 0.000 2.090 65 R HA -0.090 4.258 4.340 0.013 0.000 0.228 65 R C 1.914 178.052 176.300 -0.270 0.000 1.110 65 R CA 1.410 57.201 56.100 -0.515 0.000 0.973 65 R CB -0.908 28.684 30.300 -1.179 0.000 0.869 65 R HN 0.289 nan 8.270 nan 0.000 0.440 66 F N 0.181 119.962 119.950 -0.282 0.000 2.126 66 F HA -0.124 4.412 4.527 0.016 0.000 0.299 66 F C 1.542 177.499 175.800 0.262 0.000 1.096 66 F CA 1.289 59.298 58.000 0.015 0.000 1.255 66 F CB -0.431 38.404 39.000 -0.274 0.000 0.997 66 F HN 0.043 nan 8.300 nan 0.000 0.479 67 L N -0.198 121.191 121.223 0.276 0.000 2.083 67 L HA -0.188 4.160 4.340 0.013 0.000 0.209 67 L C 2.400 179.309 176.870 0.066 0.000 1.083 67 L CA 1.390 56.379 54.840 0.249 0.000 0.752 67 L CB -0.955 41.292 42.059 0.314 0.000 0.899 67 L HN 0.170 nan 8.230 nan 0.000 0.433 68 L N -0.956 120.267 121.223 -0.001 0.000 2.046 68 L HA -0.232 4.116 4.340 0.013 0.000 0.208 68 L C 2.165 179.009 176.870 -0.044 0.000 1.077 68 L CA 1.050 55.850 54.840 -0.066 0.000 0.747 68 L CB -0.572 41.372 42.059 -0.191 0.000 0.896 68 L HN 0.284 nan 8.230 nan 0.000 0.432 69 D N -0.406 120.006 120.400 0.019 0.000 2.123 69 D HA -0.242 4.406 4.640 0.013 0.000 0.196 69 D C 1.887 178.243 176.300 0.094 0.000 0.992 69 D CA 1.318 55.409 54.000 0.151 0.000 0.833 69 D CB -0.253 40.791 40.800 0.407 0.000 0.954 69 D HN 0.201 nan 8.370 nan 0.000 0.455 70 F N 1.568 121.318 119.950 -0.334 0.000 2.146 70 F HA -0.098 4.442 4.527 0.020 0.000 0.298 70 F C 2.323 177.780 175.800 -0.572 0.000 1.096 70 F CA 1.369 58.807 58.000 -0.937 0.000 1.275 70 F CB -0.098 37.880 39.000 -1.703 0.000 1.008 70 F HN -0.105 nan 8.300 nan 0.000 0.480 71 E N -0.255 119.721 120.200 -0.373 0.000 2.085 71 E HA -0.282 4.076 4.350 0.013 0.000 0.194 71 E C 2.148 178.594 176.600 -0.257 0.000 0.994 71 E CA 1.598 57.818 56.400 -0.300 0.000 0.801 71 E CB -0.143 29.476 29.700 -0.135 0.000 0.743 71 E HN 0.585 nan 8.360 nan 0.000 0.453 72 Q N -0.256 119.443 119.800 -0.169 0.000 2.124 72 Q HA -0.140 4.208 4.340 0.013 0.000 0.202 72 Q C 2.148 178.065 176.000 -0.139 0.000 0.977 72 Q CA 1.356 57.097 55.803 -0.103 0.000 0.850 72 Q CB -0.115 28.603 28.738 -0.032 0.000 0.901 72 Q HN 0.321 nan 8.270 nan 0.000 0.429 73 A N 0.785 123.483 122.820 -0.204 0.000 1.898 73 A HA -0.143 4.184 4.320 0.013 0.000 0.216 73 A C 2.056 179.456 177.584 -0.306 0.000 1.181 73 A CA 0.984 52.901 52.037 -0.199 0.000 0.620 73 A CB -0.633 18.276 19.000 -0.153 0.000 0.819 73 A HN 0.282 nan 8.150 nan 0.000 0.442 74 L N -0.897 120.019 121.223 -0.512 0.000 2.042 74 L HA -0.275 4.073 4.340 0.013 0.000 0.210 74 L C 2.826 179.568 176.870 -0.214 0.000 1.076 74 L CA 1.732 56.323 54.840 -0.416 0.000 0.749 74 L CB -0.583 41.194 42.059 -0.469 0.000 0.893 74 L HN 0.475 nan 8.230 nan 0.000 0.432 75 Q N -0.616 119.080 119.800 -0.174 0.000 2.291 75 Q HA -0.157 4.191 4.340 0.013 0.000 0.205 75 Q C 2.380 178.337 176.000 -0.072 0.000 0.970 75 Q CA 1.486 57.231 55.803 -0.096 0.000 0.876 75 Q CB -0.057 28.638 28.738 -0.071 0.000 0.935 75 Q HN 0.600 nan 8.270 nan 0.000 0.455 76 S N -0.741 114.911 115.700 -0.079 0.000 2.423 76 S HA -0.076 4.402 4.470 0.013 0.000 0.231 76 S C 1.869 176.442 174.600 -0.045 0.000 1.014 76 S CA 0.934 59.105 58.200 -0.049 0.000 0.965 76 S CB -0.112 63.065 63.200 -0.038 0.000 0.785 76 S HN 0.149 nan 8.310 nan 0.000 0.495 77 V N 1.082 120.957 119.914 -0.065 0.000 2.500 77 V HA 0.195 4.322 4.120 0.013 0.000 0.243 77 V C 0.540 176.608 176.094 -0.044 0.000 1.039 77 V CA 1.259 63.529 62.300 -0.050 0.000 1.053 77 V CB -0.386 31.399 31.823 -0.064 0.000 0.695 77 V HN 0.556 nan 8.190 nan 0.000 0.463 78 D N -0.798 119.570 120.400 -0.053 0.000 2.478 78 D HA 0.160 4.808 4.640 0.013 0.000 0.240 78 D C 0.810 177.089 176.300 -0.036 0.000 1.364 78 D CA 0.401 54.379 54.000 -0.037 0.000 0.987 78 D CB 1.823 42.603 40.800 -0.033 0.000 1.328 78 D HN 0.155 nan 8.370 nan 0.000 0.584 79 S N 1.387 117.071 115.700 -0.026 0.000 2.555 79 S HA -0.122 4.356 4.470 0.013 0.000 0.230 79 S C 1.658 176.249 174.600 -0.015 0.000 0.978 79 S CA 0.873 59.059 58.200 -0.023 0.000 0.934 79 S CB -0.214 62.976 63.200 -0.016 0.000 0.766 79 S HN 0.367 nan 8.310 nan 0.000 0.533 80 S N 0.507 116.200 115.700 -0.011 0.000 2.496 80 S HA 0.162 4.639 4.470 0.013 0.000 0.224 80 S C 0.559 175.162 174.600 0.005 0.000 0.996 80 S CA -0.230 57.968 58.200 -0.004 0.000 0.927 80 S CB -0.496 62.702 63.200 -0.004 0.000 0.774 80 S HN 0.298 nan 8.310 nan 0.000 0.524 81 V N 3.188 123.105 119.914 0.005 0.000 2.546 81 V HA 0.531 4.658 4.120 0.013 0.000 0.284 81 V C 0.588 176.700 176.094 0.030 0.000 1.050 81 V CA 0.050 62.373 62.300 0.038 0.000 0.981 81 V CB 1.025 32.874 31.823 0.042 0.000 0.990 81 V HN 0.693 nan 8.190 nan 0.000 0.474 82 T N 2.351 116.940 114.554 0.058 0.000 2.901 82 T HA 0.664 5.022 4.350 0.013 0.000 0.293 82 T C -0.633 174.116 174.700 0.082 0.000 1.084 82 T CA -0.905 61.214 62.100 0.032 0.000 1.008 82 T CB 1.279 70.148 68.868 0.002 0.000 1.170 82 T HN 0.308 nan 8.240 nan 0.000 0.509 83 L N 2.791 124.053 121.223 0.065 0.000 2.410 83 L HA 0.347 4.694 4.340 0.013 0.000 0.273 83 L C -1.956 174.953 176.870 0.064 0.000 1.144 83 L CA -1.779 53.140 54.840 0.132 0.000 0.863 83 L CB 0.343 42.503 42.059 0.168 0.000 1.140 83 L HN 0.519 nan 8.230 nan 0.000 0.463 84 P HA 0.225 nan 4.420 nan 0.000 0.278 84 P C -1.469 175.899 177.300 0.112 0.000 1.258 84 P CA -0.327 62.748 63.100 -0.041 0.000 0.811 84 P CB 0.679 32.273 31.700 -0.176 0.000 1.063 85 Y N -2.045 118.321 120.300 0.110 0.000 2.509 85 Y HA 0.693 5.248 4.550 0.009 0.000 0.341 85 Y C -1.200 174.766 175.900 0.109 0.000 1.038 85 Y CA -1.513 56.683 58.100 0.160 0.000 1.089 85 Y CB 1.018 39.621 38.460 0.237 0.000 1.241 85 Y HN 0.376 nan 8.280 nan 0.000 0.468 86 W N 5.372 126.702 121.300 0.051 0.000 2.278 86 W HA 0.353 5.019 4.660 0.010 0.000 0.317 86 W C -0.982 175.207 176.519 -0.551 0.000 1.030 86 W CA -1.673 55.557 57.345 -0.192 0.000 1.334 86 W CB 0.941 30.330 29.460 -0.118 0.000 1.215 86 W HN 0.700 nan 8.180 nan 0.000 0.405 87 D N 6.585 126.572 120.400 -0.689 0.000 2.435 87 D HA -0.014 4.634 4.640 0.013 0.000 0.230 87 D C 1.290 176.898 176.300 -1.153 0.000 1.215 87 D CA -0.369 52.675 54.000 -1.593 0.000 0.947 87 D CB 0.087 40.300 40.800 -0.978 0.000 1.048 87 D HN 0.643 nan 8.370 nan 0.000 0.512 88 W N 2.728 123.296 121.300 -1.220 0.000 2.699 88 W HA -0.074 4.594 4.660 0.013 0.000 0.249 88 W C 1.357 177.547 176.519 -0.548 0.000 1.280 88 W CA 0.350 57.009 57.345 -1.144 0.000 1.345 88 W CB -1.204 27.269 29.460 -1.646 0.000 1.128 88 W HN 0.405 nan 8.180 nan 0.000 0.642 89 S N 1.195 116.765 115.700 -0.216 0.000 2.428 89 S HA 0.065 4.543 4.470 0.013 0.000 0.230 89 S C 1.994 176.555 174.600 -0.064 0.000 1.014 89 S CA 1.135 59.322 58.200 -0.021 0.000 0.957 89 S CB -0.401 62.798 63.200 -0.002 0.000 0.784 89 S HN 0.190 nan 8.310 nan 0.000 0.499 90 A N 1.535 124.280 122.820 -0.125 0.000 1.920 90 A HA 0.253 4.581 4.320 0.013 0.000 0.209 90 A C 0.798 178.388 177.584 0.010 0.000 1.229 90 A CA 0.360 52.364 52.037 -0.056 0.000 0.671 90 A CB -0.034 18.918 19.000 -0.080 0.000 0.886 90 A HN 0.469 nan 8.150 nan 0.000 0.461 91 D N 0.882 121.312 120.400 0.050 0.000 2.522 91 D HA 0.203 4.851 4.640 0.013 0.000 0.218 91 D C 0.597 177.086 176.300 0.314 0.000 1.149 91 D CA -0.047 54.072 54.000 0.198 0.000 0.981 91 D CB 0.370 41.321 40.800 0.252 0.000 1.041 91 D HN 0.604 nan 8.370 nan 0.000 0.518 92 R N -0.416 120.194 120.500 0.184 0.000 2.437 92 R HA 0.079 4.427 4.340 0.013 0.000 0.257 92 R C 0.418 176.829 176.300 0.185 0.000 0.927 92 R CA -0.223 55.928 56.100 0.086 0.000 1.078 92 R CB 0.215 30.515 30.300 0.001 0.000 1.161 92 R HN 0.153 nan 8.270 nan 0.000 0.529 93 T N -2.428 112.299 114.554 0.288 0.000 2.942 93 T HA 0.263 4.621 4.350 0.013 0.000 0.289 93 T C 1.243 176.192 174.700 0.415 0.000 1.044 93 T CA -0.379 61.920 62.100 0.332 0.000 1.023 93 T CB 1.915 70.908 68.868 0.209 0.000 1.123 93 T HN 0.014 nan 8.240 nan 0.000 0.512 94 V N -0.317 119.768 119.914 0.285 0.000 3.241 94 V HA 0.002 4.130 4.120 0.013 0.000 0.269 94 V C 2.008 178.223 176.094 0.202 0.000 1.151 94 V CA 1.372 63.739 62.300 0.111 0.000 1.158 94 V CB -1.403 30.372 31.823 -0.079 0.000 0.764 94 V HN 0.938 nan 8.190 nan 0.000 0.508 95 R N 1.003 121.628 120.500 0.208 0.000 2.334 95 R HA 0.497 4.845 4.340 0.013 0.000 0.216 95 R C 0.847 177.258 176.300 0.186 0.000 0.905 95 R CA 0.478 56.679 56.100 0.167 0.000 1.064 95 R CB -0.303 30.065 30.300 0.113 0.000 1.046 95 R HN 0.484 nan 8.270 nan 0.000 0.508 96 A N 1.819 124.799 122.820 0.267 0.000 2.540 96 A HA 0.090 4.417 4.320 0.013 0.000 0.239 96 A C 1.384 179.025 177.584 0.095 0.000 1.061 96 A CA 0.309 52.448 52.037 0.171 0.000 0.758 96 A CB 0.494 19.588 19.000 0.155 0.000 0.991 96 A HN 0.550 nan 8.150 nan 0.000 0.502 97 S N 2.445 118.169 115.700 0.041 0.000 2.440 97 S HA -0.216 4.261 4.470 0.013 0.000 0.240 97 S C 1.651 176.229 174.600 -0.037 0.000 1.014 97 S CA 1.363 59.588 58.200 0.042 0.000 0.980 97 S CB -0.653 62.582 63.200 0.059 0.000 0.775 97 S HN 1.008 nan 8.310 nan 0.000 0.499 98 L N 0.535 121.564 121.223 -0.323 0.000 2.051 98 L HA -0.028 4.319 4.340 0.013 0.000 0.214 98 L C 1.647 178.059 176.870 -0.765 0.000 1.076 98 L CA 1.523 55.827 54.840 -0.894 0.000 0.758 98 L CB -1.011 40.180 42.059 -1.446 0.000 0.890 98 L HN 0.572 nan 8.230 nan 0.000 0.433 99 W N -0.573 120.613 121.300 -0.190 0.000 3.330 99 W HA 0.550 5.220 4.660 0.016 0.000 0.348 99 W C 0.984 177.488 176.519 -0.024 0.000 1.205 99 W CA -0.281 56.995 57.345 -0.115 0.000 1.841 99 W CB -0.459 28.946 29.460 -0.091 0.000 1.084 99 W HN 0.129 nan 8.180 nan 0.000 0.665 100 A N 1.266 124.180 122.820 0.158 0.000 2.332 100 A HA 0.258 4.586 4.320 0.013 0.000 0.258 100 A C -1.308 176.361 177.584 0.142 0.000 1.087 100 A CA -0.970 51.153 52.037 0.143 0.000 0.802 100 A CB 0.210 19.282 19.000 0.120 0.000 1.042 100 A HN -0.045 nan 8.150 nan 0.000 0.489 101 P HA -0.116 nan 4.420 nan 0.000 0.225 101 P C 0.359 177.698 177.300 0.065 0.000 1.148 101 P CA 1.479 64.624 63.100 0.075 0.000 0.779 101 P CB 0.032 31.758 31.700 0.044 0.000 0.780 102 D N -2.834 117.614 120.400 0.080 0.000 2.340 102 D HA -0.027 4.621 4.640 0.013 0.000 0.220 102 D C 0.891 177.261 176.300 0.118 0.000 1.039 102 D CA 0.144 54.175 54.000 0.053 0.000 0.866 102 D CB -0.357 40.452 40.800 0.015 0.000 0.913 102 D HN 0.093 nan 8.370 nan 0.000 0.523 103 F N 0.117 120.077 119.950 0.017 0.000 1.964 103 F HA 0.366 4.900 4.527 0.011 0.000 0.217 103 F C 0.843 176.733 175.800 0.151 0.000 1.267 103 F CA -0.388 57.643 58.000 0.051 0.000 1.271 103 F CB -0.252 38.726 39.000 -0.037 0.000 1.937 103 F HN -0.221 nan 8.300 nan 0.000 0.147 104 L N 0.586 121.970 121.223 0.268 0.000 2.616 104 L HA 0.426 4.774 4.340 0.013 0.000 0.229 104 L C 0.618 177.670 176.870 0.303 0.000 1.110 104 L CA 0.433 55.430 54.840 0.262 0.000 0.884 104 L CB -0.496 41.470 42.059 -0.154 0.000 1.115 104 L HN 0.580 nan 8.230 nan 0.000 0.481 105 G N -0.013 108.928 108.800 0.236 0.000 2.814 105 G HA2 -0.081 3.886 3.960 0.013 0.000 0.677 105 G HA3 -0.081 3.886 3.960 0.013 0.000 0.677 105 G C 0.024 175.092 174.900 0.279 0.000 1.429 105 G CA -0.550 44.676 45.100 0.211 0.000 0.868 105 G HN 0.348 nan 8.290 nan 0.000 0.553 106 G N -1.351 107.551 108.800 0.171 0.000 2.695 106 G HA2 0.765 4.733 3.960 0.013 0.000 0.213 106 G HA3 0.765 4.733 3.960 0.013 0.000 0.213 106 G C 0.637 175.502 174.900 -0.058 0.000 1.406 106 G CA 0.892 46.050 45.100 0.097 0.000 1.049 106 G HN 1.431 nan 8.290 nan 0.000 0.573 107 T N -1.233 113.207 114.554 -0.190 0.000 2.788 107 T HA 0.488 4.846 4.350 0.013 0.000 0.287 107 T C 0.890 175.518 174.700 -0.119 0.000 1.007 107 T CA 0.369 62.321 62.100 -0.246 0.000 1.005 107 T CB 0.267 68.946 68.868 -0.316 0.000 1.012 107 T HN 0.691 nan 8.240 nan 0.000 0.530 108 G N 1.295 110.031 108.800 -0.107 0.000 2.476 108 G HA2 0.481 4.449 3.960 0.013 0.000 0.269 108 G HA3 0.481 4.449 3.960 0.013 0.000 0.269 108 G C -0.083 174.787 174.900 -0.050 0.000 1.195 108 G CA -0.851 44.226 45.100 -0.039 0.000 0.843 108 G HN 0.994 nan 8.290 nan 0.000 0.545 109 R N -0.347 120.135 120.500 -0.029 0.000 2.827 109 R HA 0.177 4.524 4.340 0.013 0.000 0.269 109 R C 1.357 177.637 176.300 -0.033 0.000 1.048 109 R CA 0.374 56.453 56.100 -0.036 0.000 1.173 109 R CB 0.391 30.670 30.300 -0.035 0.000 1.070 109 R HN 0.468 nan 8.270 nan 0.000 0.498 110 S N -0.088 115.590 115.700 -0.036 0.000 2.436 110 S HA -0.173 4.304 4.470 0.013 0.000 0.228 110 S C 1.867 176.455 174.600 -0.019 0.000 1.014 110 S CA 0.891 59.071 58.200 -0.034 0.000 0.950 110 S CB -0.648 62.531 63.200 -0.037 0.000 0.784 110 S HN 0.855 nan 8.310 nan 0.000 0.504 111 T N 1.411 115.955 114.554 -0.016 0.000 2.674 111 T HA -0.153 4.204 4.350 0.013 0.000 0.265 111 T C 1.212 175.920 174.700 0.014 0.000 1.039 111 T CA 1.609 63.705 62.100 -0.007 0.000 1.150 111 T CB -0.653 68.206 68.868 -0.015 0.000 0.864 111 T HN 0.654 nan 8.240 nan 0.000 0.427 112 D N -0.531 119.884 120.400 0.026 0.000 2.556 112 D HA 0.287 4.934 4.640 0.013 0.000 0.237 112 D C 1.384 177.780 176.300 0.161 0.000 1.296 112 D CA 0.243 54.299 54.000 0.094 0.000 0.807 112 D CB -0.406 40.455 40.800 0.102 0.000 1.084 112 D HN 0.676 nan 8.370 nan 0.000 0.510 113 G N 1.411 110.262 108.800 0.085 0.000 2.168 113 G HA2 -0.386 3.582 3.960 0.013 0.000 0.263 113 G HA3 -0.386 3.582 3.960 0.013 0.000 0.263 113 G C 0.319 175.300 174.900 0.135 0.000 0.977 113 G CA 0.197 45.347 45.100 0.083 0.000 0.659 113 G HN 0.587 nan 8.290 nan 0.000 0.533 114 R N 0.408 120.991 120.500 0.138 0.000 2.449 114 R HA 0.385 4.732 4.340 0.013 0.000 0.296 114 R C 0.629 176.976 176.300 0.078 0.000 1.047 114 R CA -0.334 55.849 56.100 0.138 0.000 1.018 114 R CB 0.398 30.595 30.300 -0.171 0.000 0.962 114 R HN 0.070 nan 8.270 nan 0.000 0.428 115 V N 7.036 127.025 119.914 0.126 0.000 2.529 115 V HA -0.052 4.075 4.120 0.013 0.000 0.292 115 V C 1.095 177.229 176.094 0.067 0.000 1.028 115 V CA 0.440 62.793 62.300 0.088 0.000 1.074 115 V CB 1.291 33.191 31.823 0.128 0.000 0.958 115 V HN 0.868 nan 8.190 nan 0.000 0.481 116 M N 3.043 122.664 119.600 0.036 0.000 2.337 116 M HA 0.252 4.740 4.480 0.013 0.000 0.256 116 M C 0.226 176.541 176.300 0.025 0.000 1.075 116 M CA 0.072 55.383 55.300 0.019 0.000 1.024 116 M CB -0.323 32.275 32.600 -0.003 0.000 1.429 116 M HN 0.893 nan 8.290 nan 0.000 0.497 117 D N -0.918 119.505 120.400 0.039 0.000 2.636 117 D HA 0.632 5.280 4.640 0.013 0.000 0.275 117 D C 0.280 176.606 176.300 0.044 0.000 1.130 117 D CA -0.112 53.908 54.000 0.033 0.000 1.031 117 D CB 1.059 41.879 40.800 0.033 0.000 1.451 117 D HN 0.151 nan 8.370 nan 0.000 0.505 118 G N -0.641 108.171 108.800 0.021 0.000 2.795 118 G HA2 -0.103 3.864 3.960 0.013 0.000 0.664 118 G HA3 -0.103 3.864 3.960 0.013 0.000 0.664 118 G C -2.271 172.551 174.900 -0.129 0.000 1.381 118 G CA -0.283 44.815 45.100 -0.004 0.000 0.853 118 G HN 0.528 nan 8.290 nan 0.000 0.545 119 P HA 0.158 nan 4.420 nan 0.000 0.233 119 P C 1.113 177.950 177.300 -0.772 0.000 1.167 119 P CA 1.065 63.794 63.100 -0.618 0.000 0.770 119 P CB -0.036 31.069 31.700 -0.991 0.000 0.837 120 F N -1.131 118.724 119.950 -0.158 0.000 2.653 120 F HA 0.389 4.923 4.527 0.011 0.000 0.304 120 F C 1.302 177.079 175.800 -0.038 0.000 1.092 120 F CA -0.748 57.068 58.000 -0.306 0.000 1.279 120 F CB -0.405 38.122 39.000 -0.787 0.000 1.044 120 F HN -0.228 nan 8.300 nan 0.000 0.564 121 A N 0.805 123.688 122.820 0.104 0.000 2.498 121 A HA 0.442 4.769 4.320 0.013 0.000 0.239 121 A C 1.648 179.337 177.584 0.175 0.000 1.068 121 A CA 0.477 52.595 52.037 0.135 0.000 0.766 121 A CB 0.249 19.292 19.000 0.070 0.000 1.003 121 A HN 0.423 nan 8.150 nan 0.000 0.497 122 A N 2.127 125.069 122.820 0.204 0.000 1.940 122 A HA -0.114 4.214 4.320 0.013 0.000 0.219 122 A C 2.386 180.046 177.584 0.127 0.000 1.176 122 A CA 2.364 54.526 52.037 0.208 0.000 0.631 122 A CB -1.074 18.062 19.000 0.226 0.000 0.814 122 A HN 1.768 nan 8.150 nan 0.000 0.446 123 S N 0.010 115.757 115.700 0.079 0.000 2.442 123 S HA -0.177 4.301 4.470 0.013 0.000 0.236 123 S C 1.825 176.454 174.600 0.048 0.000 1.007 123 S CA 1.861 60.089 58.200 0.047 0.000 0.965 123 S CB -1.442 61.771 63.200 0.022 0.000 0.773 123 S HN 0.847 nan 8.310 nan 0.000 0.504 124 T N -2.054 112.534 114.554 0.058 0.000 2.962 124 T HA 0.277 4.634 4.350 0.013 0.000 0.270 124 T C 1.872 176.606 174.700 0.058 0.000 1.088 124 T CA 1.188 63.313 62.100 0.042 0.000 1.127 124 T CB -1.044 67.838 68.868 0.024 0.000 0.883 124 T HN 1.278 nan 8.240 nan 0.000 0.493 125 G N 1.497 110.348 108.800 0.085 0.000 2.179 125 G HA2 -0.277 3.691 3.960 0.013 0.000 0.260 125 G HA3 -0.277 3.691 3.960 0.013 0.000 0.260 125 G C 0.755 175.718 174.900 0.105 0.000 0.977 125 G CA 0.292 45.442 45.100 0.083 0.000 0.641 125 G HN 0.556 nan 8.290 nan 0.000 0.533 126 N N -0.915 117.873 118.700 0.147 0.000 2.205 126 N HA 0.169 4.917 4.740 0.013 0.000 0.201 126 N C 0.021 175.745 175.510 0.357 0.000 1.128 126 N CA 0.117 53.278 53.050 0.185 0.000 0.867 126 N CB 0.206 38.773 38.487 0.134 0.000 0.996 126 N HN 0.640 nan 8.380 nan 0.000 0.503 127 W N 3.536 124.884 121.300 0.078 0.000 1.485 127 W HA 0.269 4.934 4.660 0.009 0.000 0.305 127 W C -2.906 173.676 176.519 0.105 0.000 0.879 127 W CA -1.154 56.258 57.345 0.111 0.000 1.822 127 W CB 1.241 30.821 29.460 0.200 0.000 1.990 127 W HN -0.153 nan 8.180 nan 0.000 0.441 128 P HA 0.093 nan 4.420 nan 0.000 0.271 128 P C -0.098 177.111 177.300 -0.152 0.000 1.216 128 P CA 0.258 63.341 63.100 -0.029 0.000 0.771 128 P CB 1.555 33.239 31.700 -0.026 0.000 0.864 129 I N 4.099 124.642 120.570 -0.046 0.000 2.291 129 I HA 0.110 4.287 4.170 0.013 0.000 0.292 129 I C 1.249 177.343 176.117 -0.039 0.000 1.064 129 I CA -0.004 61.259 61.300 -0.062 0.000 1.269 129 I CB -0.117 37.881 38.000 -0.004 0.000 1.418 129 I HN 0.329 nan 8.210 nan 0.000 0.485 130 N N 4.207 122.879 118.700 -0.047 0.000 2.482 130 N HA 0.042 4.790 4.740 0.013 0.000 0.179 130 N C 0.390 175.903 175.510 0.004 0.000 1.039 130 N CA 0.552 53.592 53.050 -0.017 0.000 0.884 130 N CB 0.814 39.291 38.487 -0.017 0.000 1.113 130 N HN 0.281 nan 8.380 nan 0.000 0.440 131 V N 4.210 124.135 119.914 0.018 0.000 2.334 131 V HA 0.353 4.481 4.120 0.013 0.000 0.267 131 V C 0.197 176.311 176.094 0.035 0.000 1.040 131 V CA -0.373 61.949 62.300 0.037 0.000 0.866 131 V CB 0.249 32.113 31.823 0.067 0.000 1.019 131 V HN 0.301 nan 8.190 nan 0.000 0.468 132 R N 3.104 123.617 120.500 0.021 0.000 2.716 132 R HA 0.641 4.989 4.340 0.013 0.000 0.271 132 R C -0.553 175.750 176.300 0.006 0.000 1.028 132 R CA -0.614 55.493 56.100 0.011 0.000 0.883 132 R CB 1.968 32.263 30.300 -0.008 0.000 1.250 132 R HN 0.239 nan 8.270 nan 0.000 0.465 133 V N -3.041 116.873 119.914 0.001 0.000 3.477 133 V HA 0.295 4.423 4.120 0.013 0.000 0.297 133 V C -0.455 175.633 176.094 -0.010 0.000 1.433 133 V CA 0.782 63.081 62.300 -0.002 0.000 1.052 133 V CB -0.853 30.971 31.823 0.002 0.000 0.895 133 V HN 0.872 nan 8.190 nan 0.000 0.438 134 D N -1.248 119.141 120.400 -0.019 0.000 2.752 134 D HA 0.353 5.000 4.640 0.013 0.000 0.313 134 D C 1.114 177.398 176.300 -0.028 0.000 1.225 134 D CA 0.207 54.194 54.000 -0.022 0.000 0.976 134 D CB 0.975 41.759 40.800 -0.027 0.000 1.443 134 D HN -0.028 nan 8.370 nan 0.000 0.515 135 S N -1.158 114.529 115.700 -0.021 0.000 2.447 135 S HA -0.056 4.422 4.470 0.013 0.000 0.233 135 S C 0.672 175.252 174.600 -0.032 0.000 1.006 135 S CA 0.059 58.252 58.200 -0.011 0.000 0.957 135 S CB -0.536 62.669 63.200 0.009 0.000 0.773 135 S HN 0.428 nan 8.310 nan 0.000 0.507 136 R N 1.833 122.276 120.500 -0.096 0.000 2.491 136 R HA 0.283 4.630 4.340 0.013 0.000 0.283 136 R C 0.830 176.989 176.300 -0.236 0.000 1.072 136 R CA 0.654 56.620 56.100 -0.224 0.000 1.048 136 R CB 0.442 30.433 30.300 -0.515 0.000 0.983 136 R HN 0.487 nan 8.270 nan 0.000 0.450 137 T N -1.237 113.240 114.554 -0.130 0.000 3.174 137 T HA 0.144 4.502 4.350 0.013 0.000 0.269 137 T C -0.233 174.516 174.700 0.081 0.000 1.017 137 T CA -0.499 61.596 62.100 -0.009 0.000 0.899 137 T CB -0.184 68.723 68.868 0.065 0.000 1.077 137 T HN 0.554 nan 8.240 nan 0.000 0.552 138 Y N -0.151 120.203 120.300 0.090 0.000 2.468 138 Y HA 0.786 5.344 4.550 0.013 0.000 0.342 138 Y C -0.274 175.720 175.900 0.157 0.000 1.021 138 Y CA -2.655 55.521 58.100 0.126 0.000 1.079 138 Y CB 0.656 39.175 38.460 0.099 0.000 1.226 138 Y HN -0.041 nan 8.280 nan 0.000 0.460 139 L N 4.029 125.481 121.223 0.382 0.000 2.455 139 L HA 0.351 4.699 4.340 0.013 0.000 0.272 139 L C -0.505 176.536 176.870 0.285 0.000 1.174 139 L CA 0.223 55.257 54.840 0.322 0.000 0.869 139 L CB 0.129 42.419 42.059 0.384 0.000 1.130 139 L HN 0.834 nan 8.230 nan 0.000 0.474 140 R N 4.914 125.523 120.500 0.182 0.000 2.750 140 R HA 0.782 5.130 4.340 0.013 0.000 0.281 140 R C -0.990 175.358 176.300 0.080 0.000 0.972 140 R CA -0.941 55.247 56.100 0.146 0.000 0.912 140 R CB 2.031 32.389 30.300 0.097 0.000 1.187 140 R HN 0.626 nan 8.270 nan 0.000 0.464 141 R N 0.152 120.665 120.500 0.021 0.000 2.680 141 R HA 0.388 4.736 4.340 0.013 0.000 0.269 141 R C -1.277 174.941 176.300 -0.137 0.000 1.026 141 R CA -0.787 55.271 56.100 -0.069 0.000 0.889 141 R CB 2.555 32.776 30.300 -0.132 0.000 1.241 141 R HN 0.478 nan 8.270 nan 0.000 0.463 142 S N 2.328 117.902 115.700 -0.211 0.000 2.216 142 S HA 0.275 4.752 4.470 0.013 0.000 0.156 142 S C -0.312 174.005 174.600 -0.472 0.000 1.665 142 S CA -0.673 57.365 58.200 -0.271 0.000 1.262 142 S CB 0.305 63.394 63.200 -0.185 0.000 1.207 142 S HN 0.331 nan 8.310 nan 0.000 0.427 143 L N 2.168 123.000 121.223 -0.651 0.000 2.615 143 L HA 0.237 4.584 4.340 0.013 0.000 0.271 143 L C 1.457 177.596 176.870 -1.220 0.000 1.183 143 L CA 0.439 54.575 54.840 -1.173 0.000 0.933 143 L CB -0.331 40.999 42.059 -1.214 0.000 1.199 143 L HN 0.875 nan 8.230 nan 0.000 0.487 144 G N 2.649 110.413 108.800 -1.726 0.000 2.162 144 G HA2 -0.276 3.692 3.960 0.013 0.000 0.260 144 G HA3 -0.276 3.692 3.960 0.013 0.000 0.260 144 G C 0.895 175.519 174.900 -0.459 0.000 0.976 144 G CA 0.329 44.835 45.100 -0.989 0.000 0.655 144 G HN 0.883 nan 8.290 nan 0.000 0.533 145 G N -0.286 108.261 108.800 -0.421 0.000 2.394 145 G HA2 0.165 4.132 3.960 0.013 0.000 0.214 145 G HA3 0.165 4.132 3.960 0.013 0.000 0.214 145 G C 1.697 176.506 174.900 -0.151 0.000 1.176 145 G CA 1.919 46.878 45.100 -0.235 0.000 0.786 145 G HN 0.730 nan 8.290 nan 0.000 0.533 146 S N -1.562 114.055 115.700 -0.139 0.000 2.502 146 S HA 0.409 4.887 4.470 0.013 0.000 0.215 146 S C -0.137 174.440 174.600 -0.039 0.000 1.009 146 S CA -0.150 58.006 58.200 -0.073 0.000 0.908 146 S CB 0.809 63.974 63.200 -0.058 0.000 0.801 146 S HN 0.113 nan 8.310 nan 0.000 0.505 147 V N 0.596 120.495 119.914 -0.025 0.000 2.808 147 V HA 0.679 4.806 4.120 0.013 0.000 0.308 147 V C 0.367 176.526 176.094 0.108 0.000 1.099 147 V CA -0.421 61.904 62.300 0.043 0.000 0.920 147 V CB 1.740 33.602 31.823 0.064 0.000 1.014 147 V HN 0.136 nan 8.190 nan 0.000 0.425 148 A N 4.678 127.558 122.820 0.100 0.000 1.929 148 A HA 0.226 4.554 4.320 0.013 0.000 0.216 148 A C 0.710 178.453 177.584 0.264 0.000 1.176 148 A CA 1.009 53.121 52.037 0.124 0.000 0.628 148 A CB 0.004 19.046 19.000 0.071 0.000 0.816 148 A HN 0.749 nan 8.150 nan 0.000 0.444 149 E N -0.938 119.393 120.200 0.219 0.000 2.293 149 E HA 0.528 4.885 4.350 0.013 0.000 0.270 149 E C -1.261 175.293 176.600 -0.076 0.000 0.879 149 E CA -0.595 55.880 56.400 0.124 0.000 0.756 149 E CB 1.670 31.397 29.700 0.044 0.000 1.208 149 E HN 0.273 nan 8.360 nan 0.000 0.428 150 L N 2.349 123.374 121.223 -0.330 0.000 2.466 150 L HA 0.261 4.609 4.340 0.013 0.000 0.257 150 L C -2.011 174.703 176.870 -0.260 0.000 1.189 150 L CA -1.593 52.934 54.840 -0.520 0.000 0.813 150 L CB 0.070 41.686 42.059 -0.737 0.000 1.118 150 L HN 0.163 nan 8.230 nan 0.000 0.471 151 P HA 0.044 nan 4.420 nan 0.000 0.268 151 P C -0.734 176.592 177.300 0.044 0.000 1.208 151 P CA -0.235 62.822 63.100 -0.072 0.000 0.777 151 P CB 0.463 32.144 31.700 -0.031 0.000 0.875 152 T N -1.053 113.534 114.554 0.055 0.000 2.912 152 T HA 0.369 4.727 4.350 0.013 0.000 0.280 152 T C 1.174 175.926 174.700 0.086 0.000 0.989 152 T CA -0.603 61.532 62.100 0.058 0.000 0.995 152 T CB 1.217 70.107 68.868 0.037 0.000 1.077 152 T HN 0.106 nan 8.240 nan 0.000 0.531 153 R N 1.063 121.600 120.500 0.061 0.000 2.091 153 R HA -0.002 4.345 4.340 0.013 0.000 0.238 153 R C 2.460 178.801 176.300 0.067 0.000 1.136 153 R CA 2.178 58.314 56.100 0.060 0.000 0.959 153 R CB -1.489 28.832 30.300 0.034 0.000 0.856 153 R HN 0.844 nan 8.270 nan 0.000 0.437 154 A N 0.442 123.296 122.820 0.056 0.000 1.940 154 A HA -0.182 4.146 4.320 0.013 0.000 0.219 154 A C 2.036 179.661 177.584 0.069 0.000 1.176 154 A CA 1.802 53.872 52.037 0.055 0.000 0.631 154 A CB -0.509 18.516 19.000 0.042 0.000 0.814 154 A HN 0.568 nan 8.150 nan 0.000 0.446 155 E N -0.520 119.726 120.200 0.075 0.000 2.072 155 E HA -0.110 4.248 4.350 0.013 0.000 0.191 155 E C 1.997 178.669 176.600 0.121 0.000 0.985 155 E CA 1.212 57.664 56.400 0.086 0.000 0.801 155 E CB -0.244 29.498 29.700 0.071 0.000 0.750 155 E HN 0.394 nan 8.360 nan 0.000 0.452 156 V N 1.859 121.861 119.914 0.146 0.000 2.295 156 V HA -0.236 3.891 4.120 0.013 0.000 0.246 156 V C 2.195 178.381 176.094 0.154 0.000 1.049 156 V CA 1.660 64.065 62.300 0.176 0.000 1.024 156 V CB -0.423 31.507 31.823 0.178 0.000 0.648 156 V HN 0.216 nan 8.190 nan 0.000 0.447 157 E N 0.637 120.907 120.200 0.116 0.000 2.118 157 E HA -0.208 4.149 4.350 0.013 0.000 0.195 157 E C 2.531 179.202 176.600 0.119 0.000 0.992 157 E CA 1.750 58.212 56.400 0.104 0.000 0.804 157 E CB -0.511 29.231 29.700 0.070 0.000 0.741 157 E HN 0.756 nan 8.360 nan 0.000 0.458 158 S N 0.351 116.118 115.700 0.111 0.000 2.382 158 S HA -0.112 4.366 4.470 0.013 0.000 0.228 158 S C 2.228 176.908 174.600 0.133 0.000 1.027 158 S CA 1.377 59.639 58.200 0.103 0.000 0.991 158 S CB -0.437 62.813 63.200 0.084 0.000 0.823 158 S HN 0.071 nan 8.310 nan 0.000 0.469 159 V N 1.813 121.835 119.914 0.179 0.000 2.407 159 V HA 0.039 4.166 4.120 0.013 0.000 0.245 159 V C 2.528 178.872 176.094 0.417 0.000 1.041 159 V CA 1.437 63.886 62.300 0.248 0.000 1.040 159 V CB -0.737 31.227 31.823 0.236 0.000 0.671 159 V HN 0.474 nan 8.190 nan 0.000 0.455 160 L N 0.325 121.780 121.223 0.388 0.000 2.191 160 L HA -0.116 4.231 4.340 0.013 0.000 0.212 160 L C 2.469 179.586 176.870 0.413 0.000 1.103 160 L CA 1.312 56.402 54.840 0.417 0.000 0.769 160 L CB -0.607 41.605 42.059 0.256 0.000 0.908 160 L HN 0.371 nan 8.230 nan 0.000 0.438 161 A N -0.185 122.811 122.820 0.295 0.000 2.206 161 A HA 0.114 4.442 4.320 0.013 0.000 0.211 161 A C 1.105 178.847 177.584 0.264 0.000 1.158 161 A CA 0.009 52.209 52.037 0.270 0.000 0.761 161 A CB -0.468 18.621 19.000 0.149 0.000 0.801 161 A HN 0.285 nan 8.150 nan 0.000 0.473 162 I N 0.681 121.395 120.570 0.240 0.000 2.517 162 I HA 0.033 4.210 4.170 0.013 0.000 0.285 162 I C 1.188 177.314 176.117 0.015 0.000 1.106 162 I CA -0.303 61.075 61.300 0.129 0.000 1.402 162 I CB 1.211 39.282 38.000 0.117 0.000 1.399 162 I HN 0.067 nan 8.210 nan 0.000 0.535 163 S N 4.573 120.198 115.700 -0.124 0.000 2.395 163 S HA 0.036 4.514 4.470 0.013 0.000 0.225 163 S C 1.053 175.668 174.600 0.026 0.000 1.027 163 S CA 0.423 58.406 58.200 -0.363 0.000 0.965 163 S CB 0.102 63.241 63.200 -0.101 0.000 0.812 163 S HN 0.787 nan 8.310 nan 0.000 0.482 164 A N 0.648 123.552 122.820 0.140 0.000 2.409 164 A HA 0.378 4.705 4.320 0.013 0.000 0.262 164 A C 0.614 178.402 177.584 0.341 0.000 1.113 164 A CA -0.356 51.824 52.037 0.237 0.000 0.790 164 A CB -0.147 18.939 19.000 0.144 0.000 1.046 164 A HN 0.486 nan 8.150 nan 0.000 0.496 165 Y N 1.879 122.368 120.300 0.314 0.000 2.128 165 Y HA -0.092 4.466 4.550 0.013 0.000 0.284 165 Y C 0.630 176.543 175.900 0.021 0.000 1.154 165 Y CA 2.519 60.664 58.100 0.075 0.000 1.149 165 Y CB 0.310 38.832 38.460 0.104 0.000 0.976 165 Y HN 0.714 nan 8.280 nan 0.000 0.505 166 D N -1.483 118.975 120.400 0.095 0.000 2.671 166 D HA 0.434 5.082 4.640 0.013 0.000 0.273 166 D C -1.889 174.499 176.300 0.146 0.000 1.264 166 D CA -0.462 53.558 54.000 0.033 0.000 0.788 166 D CB 1.233 42.074 40.800 0.068 0.000 1.324 166 D HN 0.082 nan 8.370 nan 0.000 0.424 167 L N 0.882 122.078 121.223 -0.044 0.000 2.424 167 L HA 0.480 4.828 4.340 0.013 0.000 0.258 167 L C -2.401 173.943 176.870 -0.876 0.000 0.995 167 L CA -2.012 52.649 54.840 -0.298 0.000 0.821 167 L CB 2.611 44.582 42.059 -0.146 0.000 1.383 167 L HN 0.175 nan 8.230 nan 0.000 0.410 168 P HA -0.008 nan 4.420 nan 0.000 0.264 168 P C -2.178 174.864 177.300 -0.431 0.000 1.179 168 P CA -0.450 62.111 63.100 -0.898 0.000 0.763 168 P CB 0.031 31.477 31.700 -0.423 0.000 0.806 169 P HA 0.090 nan 4.420 nan 0.000 0.253 169 P C -0.682 176.559 177.300 -0.097 0.000 1.459 169 P CA -0.365 62.614 63.100 -0.202 0.000 0.908 169 P CB -0.348 31.291 31.700 -0.101 0.000 1.470 170 Y N -0.126 120.149 120.300 -0.041 0.000 3.234 170 Y HA -0.304 4.254 4.550 0.014 0.000 0.207 170 Y C 0.782 176.642 175.900 -0.066 0.000 1.316 170 Y CA 0.426 58.497 58.100 -0.047 0.000 1.309 170 Y CB -2.436 36.012 38.460 -0.021 0.000 1.408 170 Y HN 0.387 nan 8.280 nan 0.000 0.544 171 N N -2.205 116.491 118.700 -0.007 0.000 3.522 171 N HA 0.343 5.090 4.740 0.013 0.000 0.328 171 N C 0.678 176.093 175.510 -0.158 0.000 1.623 171 N CA -0.340 52.659 53.050 -0.084 0.000 0.812 171 N CB -0.101 38.322 38.487 -0.108 0.000 2.008 171 N HN -0.070 nan 8.380 nan 0.000 0.601 172 S N -2.096 113.423 115.700 -0.303 0.000 2.555 172 S HA 0.109 4.587 4.470 0.013 0.000 0.230 172 S C 1.304 175.790 174.600 -0.190 0.000 0.978 172 S CA 0.601 58.562 58.200 -0.398 0.000 0.934 172 S CB -0.763 61.892 63.200 -0.909 0.000 0.766 172 S HN 0.813 nan 8.310 nan 0.000 0.533 173 A N 0.849 123.575 122.820 -0.157 0.000 2.275 173 A HA 0.490 4.818 4.320 0.013 0.000 0.212 173 A C 1.029 178.562 177.584 -0.086 0.000 1.201 173 A CA -0.298 51.675 52.037 -0.106 0.000 0.843 173 A CB -0.213 18.724 19.000 -0.105 0.000 0.873 173 A HN 0.423 nan 8.150 nan 0.000 0.492 174 S N 1.569 117.215 115.700 -0.090 0.000 2.572 174 S HA 0.212 4.690 4.470 0.013 0.000 0.279 174 S C 0.334 174.918 174.600 -0.026 0.000 1.341 174 S CA -0.335 57.816 58.200 -0.080 0.000 1.043 174 S CB 0.556 63.703 63.200 -0.088 0.000 0.887 174 S HN 0.516 nan 8.310 nan 0.000 0.516 175 E N 0.607 120.811 120.200 0.007 0.000 2.385 175 E HA 0.597 4.955 4.350 0.013 0.000 0.254 175 E C 0.763 177.421 176.600 0.097 0.000 1.228 175 E CA 0.135 56.605 56.400 0.117 0.000 0.956 175 E CB 0.536 30.283 29.700 0.078 0.000 1.116 175 E HN 0.916 nan 8.360 nan 0.000 0.507 176 G N -0.348 108.520 108.800 0.113 0.000 2.612 176 G HA2 -0.259 3.709 3.960 0.013 0.000 0.686 176 G HA3 -0.259 3.709 3.960 0.013 0.000 0.686 176 G C 0.016 174.957 174.900 0.068 0.000 1.274 176 G CA -0.210 44.923 45.100 0.055 0.000 0.849 176 G HN 0.395 nan 8.290 nan 0.000 0.595 177 F N 1.173 121.014 119.950 -0.181 0.000 2.069 177 F HA -0.033 4.500 4.527 0.011 0.000 0.298 177 F C 2.743 178.336 175.800 -0.345 0.000 1.113 177 F CA 2.615 60.441 58.000 -0.290 0.000 1.214 177 F CB -0.129 38.505 39.000 -0.609 0.000 0.978 177 F HN 0.583 nan 8.300 nan 0.000 0.474 178 R N 0.854 120.919 120.500 -0.724 0.000 2.096 178 R HA -0.253 4.094 4.340 0.013 0.000 0.240 178 R C 1.959 177.954 176.300 -0.508 0.000 1.139 178 R CA 2.137 57.747 56.100 -0.817 0.000 0.952 178 R CB -1.401 28.409 30.300 -0.817 0.000 0.854 178 R HN 0.374 nan 8.270 nan 0.000 0.436 179 N N -0.306 118.216 118.700 -0.298 0.000 2.354 179 N HA -0.098 4.650 4.740 0.013 0.000 0.179 179 N C 1.483 176.848 175.510 -0.242 0.000 1.021 179 N CA 1.119 54.047 53.050 -0.203 0.000 0.887 179 N CB -0.088 38.336 38.487 -0.106 0.000 0.974 179 N HN 0.349 nan 8.380 nan 0.000 0.437 180 H N -0.902 118.022 119.070 -0.243 0.000 2.395 180 H HA 0.038 4.601 4.556 0.012 0.000 0.299 180 H C 1.641 176.824 175.328 -0.243 0.000 1.070 180 H CA 1.069 57.008 56.048 -0.181 0.000 1.356 180 H CB -0.096 29.609 29.762 -0.095 0.000 1.401 180 H HN 0.123 nan 8.280 nan 0.000 0.524 181 L N 0.874 121.906 121.223 -0.318 0.000 2.027 181 L HA -0.112 4.235 4.340 0.013 0.000 0.206 181 L C 2.182 178.910 176.870 -0.238 0.000 1.074 181 L CA 1.830 56.469 54.840 -0.335 0.000 0.745 181 L CB -0.572 41.052 42.059 -0.724 0.000 0.898 181 L HN 0.288 nan 8.230 nan 0.000 0.433 182 E N -0.917 119.057 120.200 -0.377 0.000 2.051 182 E HA -0.110 4.247 4.350 0.013 0.000 0.192 182 E C 1.367 177.710 176.600 -0.429 0.000 0.991 182 E CA 1.326 57.390 56.400 -0.560 0.000 0.799 182 E CB -0.168 28.991 29.700 -0.902 0.000 0.748 182 E HN 0.656 nan 8.360 nan 0.000 0.449 183 G N -1.118 107.426 108.800 -0.427 0.000 2.227 183 G HA2 -0.183 3.785 3.960 0.013 0.000 0.168 183 G HA3 -0.183 3.785 3.960 0.013 0.000 0.168 183 G C 0.303 174.961 174.900 -0.404 0.000 1.006 183 G CA 0.082 44.948 45.100 -0.390 0.000 0.684 183 G HN 0.310 nan 8.290 nan 0.000 0.489 184 W N 0.811 121.976 121.300 -0.225 0.000 2.519 184 W HA 0.366 5.034 4.660 0.012 0.000 0.266 184 W C 1.423 177.808 176.519 -0.224 0.000 1.253 184 W CA 0.319 57.546 57.345 -0.197 0.000 1.274 184 W CB 0.232 29.576 29.460 -0.193 0.000 1.114 184 W HN -0.012 nan 8.180 nan 0.000 0.596 185 R N 0.060 120.472 120.500 -0.148 0.000 2.740 185 R HA 0.591 4.939 4.340 0.013 0.000 0.282 185 R C 0.451 176.491 176.300 -0.434 0.000 0.969 185 R CA 0.096 56.022 56.100 -0.290 0.000 0.918 185 R CB 1.128 31.187 30.300 -0.402 0.000 1.175 185 R HN 0.118 nan 8.270 nan 0.000 0.464 186 G N 0.029 108.705 108.800 -0.207 0.000 2.568 186 G HA2 -0.291 3.676 3.960 0.013 0.000 0.222 186 G HA3 -0.291 3.676 3.960 0.013 0.000 0.222 186 G C 0.599 175.485 174.900 -0.025 0.000 1.321 186 G CA -0.163 44.911 45.100 -0.044 0.000 0.893 186 G HN 0.575 nan 8.290 nan 0.000 0.569 187 V N -1.857 118.079 119.914 0.037 0.000 2.720 187 V HA 0.151 4.278 4.120 0.013 0.000 0.256 187 V C 1.051 177.118 176.094 -0.045 0.000 1.082 187 V CA 2.150 64.454 62.300 0.008 0.000 1.101 187 V CB -1.190 30.656 31.823 0.038 0.000 0.693 187 V HN 2.666 nan 8.190 nan 0.000 0.479 188 N N -0.590 118.064 118.700 -0.077 0.000 2.552 188 N HA -0.142 4.605 4.740 0.013 0.000 0.276 188 N C -0.251 175.153 175.510 -0.176 0.000 1.526 188 N CA 0.874 53.833 53.050 -0.152 0.000 1.048 188 N CB -1.248 37.137 38.487 -0.169 0.000 0.866 188 N HN 0.470 nan 8.380 nan 0.000 0.477 189 L N 2.274 123.394 121.223 -0.171 0.000 2.370 189 L HA 0.095 4.442 4.340 0.013 0.000 0.191 189 L C 2.237 178.895 176.870 -0.352 0.000 1.203 189 L CA 0.248 54.951 54.840 -0.229 0.000 0.825 189 L CB -0.863 41.205 42.059 0.015 0.000 1.048 189 L HN 0.727 nan 8.230 nan 0.000 0.487 190 H N 0.767 119.689 119.070 -0.247 0.000 2.357 190 H HA -0.108 4.455 4.556 0.012 0.000 0.301 190 H C 1.740 177.025 175.328 -0.071 0.000 1.082 190 H CA 1.843 57.827 56.048 -0.107 0.000 1.342 190 H CB 0.101 29.848 29.762 -0.025 0.000 1.389 190 H HN 0.263 nan 8.280 nan 0.000 0.511 191 N N 1.079 119.578 118.700 -0.334 0.000 2.120 191 N HA -0.138 4.610 4.740 0.013 0.000 0.188 191 N C 2.277 177.594 175.510 -0.322 0.000 1.024 191 N CA 1.116 53.910 53.050 -0.428 0.000 0.852 191 N CB -0.518 37.606 38.487 -0.606 0.000 1.003 191 N HN 0.444 nan 8.380 nan 0.000 0.424 192 R N 0.745 121.045 120.500 -0.333 0.000 2.120 192 R HA -0.020 4.328 4.340 0.013 0.000 0.234 192 R C 1.646 177.765 176.300 -0.302 0.000 1.123 192 R CA 0.823 56.762 56.100 -0.269 0.000 0.975 192 R CB -0.118 30.019 30.300 -0.272 0.000 0.866 192 R HN -0.029 nan 8.270 nan 0.000 0.446 193 V N 0.670 120.244 119.914 -0.567 0.000 2.343 193 V HA -0.262 3.865 4.120 0.013 0.000 0.247 193 V C 2.224 178.097 176.094 -0.369 0.000 1.051 193 V CA 1.909 63.789 62.300 -0.701 0.000 1.036 193 V CB -0.768 30.151 31.823 -1.506 0.000 0.654 193 V HN 0.473 nan 8.190 nan 0.000 0.451 194 H N -0.281 118.566 119.070 -0.372 0.000 2.319 194 H HA -0.137 4.426 4.556 0.012 0.000 0.299 194 H C 2.420 177.721 175.328 -0.045 0.000 1.092 194 H CA 2.087 58.051 56.048 -0.139 0.000 1.302 194 H CB -0.225 29.458 29.762 -0.132 0.000 1.373 194 H HN 0.319 nan 8.280 nan 0.000 0.497 195 V N -0.009 119.936 119.914 0.052 0.000 2.343 195 V HA -0.256 3.871 4.120 0.013 0.000 0.247 195 V C 2.261 178.394 176.094 0.066 0.000 1.051 195 V CA 1.819 64.138 62.300 0.033 0.000 1.036 195 V CB -0.678 31.136 31.823 -0.015 0.000 0.654 195 V HN 0.487 nan 8.190 nan 0.000 0.451 196 W N 0.282 121.513 121.300 -0.115 0.000 2.388 196 W HA -0.144 4.524 4.660 0.012 0.000 0.294 196 W C 2.224 178.701 176.519 -0.070 0.000 1.212 196 W CA 1.672 58.961 57.345 -0.093 0.000 1.271 196 W CB -0.079 29.315 29.460 -0.110 0.000 1.126 196 W HN 0.037 nan 8.180 nan 0.000 0.535 197 V N 1.209 121.266 119.914 0.238 0.000 2.427 197 V HA 0.014 4.142 4.120 0.013 0.000 0.248 197 V C 1.730 177.763 176.094 -0.102 0.000 1.051 197 V CA 1.597 63.931 62.300 0.056 0.000 1.048 197 V CB -1.591 30.378 31.823 0.243 0.000 0.666 197 V HN 0.511 nan 8.190 nan 0.000 0.456 198 G N -0.931 107.854 108.800 -0.026 0.000 2.645 198 G HA2 0.224 4.192 3.960 0.013 0.000 0.239 198 G HA3 0.224 4.192 3.960 0.013 0.000 0.239 198 G C 0.626 175.533 174.900 0.013 0.000 1.331 198 G CA -0.317 44.763 45.100 -0.034 0.000 0.890 198 G HN 1.726 nan 8.290 nan 0.000 0.572 199 G N -1.837 106.965 108.800 0.004 0.000 2.574 199 G HA2 -0.113 3.855 3.960 0.013 0.000 0.282 199 G HA3 -0.113 3.855 3.960 0.013 0.000 0.282 199 G C 0.916 175.855 174.900 0.066 0.000 1.257 199 G CA 1.537 46.658 45.100 0.034 0.000 0.956 199 G HN 1.727 nan 8.290 nan 0.000 0.560 200 Q N -1.192 118.663 119.800 0.091 0.000 2.226 200 Q HA 0.095 4.442 4.340 0.013 0.000 0.204 200 Q C 2.639 178.737 176.000 0.164 0.000 0.975 200 Q CA 2.132 58.003 55.803 0.113 0.000 0.866 200 Q CB -0.164 28.651 28.738 0.129 0.000 0.915 200 Q HN 0.559 nan 8.270 nan 0.000 0.440 201 M N -0.255 119.464 119.600 0.197 0.000 2.358 201 M HA -0.045 4.443 4.480 0.013 0.000 0.264 201 M C 1.333 177.838 176.300 0.341 0.000 1.064 201 M CA 1.280 56.763 55.300 0.303 0.000 1.093 201 M CB -0.123 32.630 32.600 0.255 0.000 1.401 201 M HN 0.149 nan 8.290 nan 0.000 0.440 202 A N -0.839 122.095 122.820 0.189 0.000 2.251 202 A HA 0.223 4.550 4.320 0.013 0.000 0.209 202 A C 1.056 178.695 177.584 0.092 0.000 1.187 202 A CA 0.701 52.816 52.037 0.130 0.000 0.823 202 A CB -0.961 18.079 19.000 0.067 0.000 0.846 202 A HN 0.555 nan 8.150 nan 0.000 0.486 203 T N -5.938 108.684 114.554 0.114 0.000 2.927 203 T HA 0.531 4.888 4.350 0.013 0.000 0.286 203 T C 1.256 176.029 174.700 0.122 0.000 1.040 203 T CA 0.136 62.288 62.100 0.088 0.000 1.010 203 T CB 1.245 70.157 68.868 0.072 0.000 1.177 203 T HN 0.256 nan 8.240 nan 0.000 0.546 204 G N -0.232 108.627 108.800 0.098 0.000 2.498 204 G HA2 0.020 3.988 3.960 0.013 0.000 0.219 204 G HA3 0.020 3.988 3.960 0.013 0.000 0.219 204 G C 0.960 175.998 174.900 0.229 0.000 1.119 204 G CA 0.870 46.051 45.100 0.134 0.000 0.766 204 G HN 1.331 nan 8.290 nan 0.000 0.552 205 V N -0.286 119.724 119.914 0.159 0.000 2.955 205 V HA 0.327 4.455 4.120 0.013 0.000 0.379 205 V C 1.690 177.841 176.094 0.096 0.000 1.288 205 V CA 0.327 62.712 62.300 0.142 0.000 1.358 205 V CB -0.258 31.626 31.823 0.100 0.000 1.406 205 V HN 0.249 nan 8.190 nan 0.000 0.569 206 S N 0.963 116.714 115.700 0.084 0.000 2.419 206 S HA 0.010 4.487 4.470 0.013 0.000 0.233 206 S C -0.468 174.077 174.600 -0.092 0.000 1.016 206 S CA 1.159 59.433 58.200 0.123 0.000 0.974 206 S CB -1.482 61.959 63.200 0.403 0.000 0.786 206 S HN 0.613 nan 8.310 nan 0.000 0.492 207 P HA 0.066 nan 4.420 nan 0.000 0.239 207 P C 0.858 178.184 177.300 0.043 0.000 1.184 207 P CA 0.492 63.146 63.100 -0.743 0.000 0.760 207 P CB -0.274 30.800 31.700 -1.043 0.000 0.884 208 N N -0.353 118.450 118.700 0.171 0.000 2.272 208 N HA -0.127 4.621 4.740 0.013 0.000 0.185 208 N C 0.524 176.360 175.510 0.544 0.000 1.014 208 N CA 1.231 54.509 53.050 0.381 0.000 0.870 208 N CB -0.508 38.123 38.487 0.240 0.000 0.975 208 N HN 0.208 nan 8.380 nan 0.000 0.433 209 D N 0.034 120.648 120.400 0.357 0.000 2.274 209 D HA 0.160 4.808 4.640 0.013 0.000 0.239 209 D C -1.826 174.614 176.300 0.233 0.000 1.104 209 D CA -2.227 51.937 54.000 0.273 0.000 0.840 209 D CB 1.693 42.630 40.800 0.227 0.000 1.100 209 D HN -0.053 nan 8.370 nan 0.000 0.477 210 P HA -0.140 nan 4.420 nan 0.000 0.221 210 P C 1.484 178.946 177.300 0.270 0.000 1.145 210 P CA 0.311 63.536 63.100 0.208 0.000 0.795 210 P CB 0.375 31.830 31.700 -0.409 0.000 0.775 211 V N -1.122 118.855 119.914 0.105 0.000 2.720 211 V HA -0.229 3.899 4.120 0.013 0.000 0.256 211 V C 1.932 178.171 176.094 0.241 0.000 1.082 211 V CA 1.264 63.620 62.300 0.093 0.000 1.101 211 V CB -1.314 30.518 31.823 0.016 0.000 0.693 211 V HN -0.004 nan 8.190 nan 0.000 0.479 212 F N 0.293 120.259 119.950 0.027 0.000 2.087 212 F HA -0.280 4.253 4.527 0.009 0.000 0.299 212 F C 1.736 177.543 175.800 0.012 0.000 1.100 212 F CA 2.549 60.513 58.000 -0.060 0.000 1.226 212 F CB -0.452 38.293 39.000 -0.426 0.000 0.983 212 F HN 0.334 nan 8.300 nan 0.000 0.479 213 W N -0.228 121.317 121.300 0.408 0.000 2.388 213 W HA -0.109 4.565 4.660 0.023 0.000 0.294 213 W C 2.028 178.704 176.519 0.263 0.000 1.212 213 W CA 0.348 57.871 57.345 0.297 0.000 1.271 213 W CB -0.799 28.838 29.460 0.294 0.000 1.126 213 W HN 0.018 nan 8.180 nan 0.000 0.535 214 L N -0.753 120.736 121.223 0.443 0.000 2.131 214 L HA -0.152 4.195 4.340 0.013 0.000 0.206 214 L C 2.427 179.577 176.870 0.467 0.000 1.087 214 L CA 1.773 56.834 54.840 0.369 0.000 0.767 214 L CB -1.577 40.598 42.059 0.193 0.000 0.917 214 L HN 0.055 nan 8.230 nan 0.000 0.441 215 H N -0.695 118.587 119.070 0.354 0.000 2.267 215 H HA -0.184 4.380 4.556 0.014 0.000 0.297 215 H C 2.274 177.686 175.328 0.141 0.000 1.080 215 H CA 2.083 58.317 56.048 0.310 0.000 1.278 215 H CB -0.212 29.598 29.762 0.081 0.000 1.365 215 H HN 0.331 nan 8.280 nan 0.000 0.489 216 H N -0.494 118.499 119.070 -0.129 0.000 2.457 216 H HA 0.021 4.584 4.556 0.012 0.000 0.294 216 H C 2.125 177.485 175.328 0.054 0.000 1.064 216 H CA 1.007 56.937 56.048 -0.197 0.000 1.330 216 H CB -0.229 29.361 29.762 -0.286 0.000 1.395 216 H HN 0.539 nan 8.280 nan 0.000 0.541 217 A N 0.332 123.325 122.820 0.289 0.000 2.015 217 A HA -0.198 4.129 4.320 0.013 0.000 0.219 217 A C 2.136 179.883 177.584 0.270 0.000 1.163 217 A CA 1.073 53.299 52.037 0.315 0.000 0.646 217 A CB -0.644 18.578 19.000 0.370 0.000 0.806 217 A HN 0.432 nan 8.150 nan 0.000 0.448 218 Y N 0.159 120.513 120.300 0.091 0.000 2.314 218 Y HA -0.034 4.523 4.550 0.011 0.000 0.294 218 Y C 2.258 178.066 175.900 -0.152 0.000 1.119 218 Y CA 1.193 59.207 58.100 -0.144 0.000 1.179 218 Y CB -0.257 38.052 38.460 -0.252 0.000 1.025 218 Y HN 0.045 nan 8.280 nan 0.000 0.541 219 V N 0.655 120.488 119.914 -0.135 0.000 2.324 219 V HA -0.342 3.786 4.120 0.013 0.000 0.250 219 V C 2.034 178.082 176.094 -0.076 0.000 1.060 219 V CA 2.436 64.647 62.300 -0.149 0.000 1.042 219 V CB -0.743 30.950 31.823 -0.216 0.000 0.650 219 V HN 0.434 nan 8.190 nan 0.000 0.450 220 D N -0.350 120.075 120.400 0.042 0.000 2.144 220 D HA -0.204 4.444 4.640 0.013 0.000 0.200 220 D C 2.237 178.629 176.300 0.154 0.000 0.978 220 D CA 1.305 55.450 54.000 0.242 0.000 0.833 220 D CB -0.147 40.854 40.800 0.336 0.000 0.961 220 D HN 0.363 nan 8.370 nan 0.000 0.470 221 K N -0.103 120.200 120.400 -0.162 0.000 2.057 221 K HA -0.104 4.223 4.320 0.013 0.000 0.207 221 K C 2.145 178.449 176.600 -0.493 0.000 1.049 221 K CA 0.852 56.718 56.287 -0.701 0.000 0.931 221 K CB -0.112 31.671 32.500 -1.195 0.000 0.714 221 K HN 0.229 nan 8.250 nan 0.000 0.440 222 L N -0.234 120.727 121.223 -0.437 0.000 2.131 222 L HA -0.187 4.160 4.340 0.013 0.000 0.210 222 L C 2.360 179.386 176.870 0.260 0.000 1.092 222 L CA 0.839 55.570 54.840 -0.182 0.000 0.759 222 L CB -0.509 41.426 42.059 -0.207 0.000 0.903 222 L HN 0.439 nan 8.230 nan 0.000 0.435 223 W N 1.255 122.637 121.300 0.137 0.000 2.355 223 W HA -0.207 4.461 4.660 0.013 0.000 0.309 223 W C 2.543 179.232 176.519 0.283 0.000 1.206 223 W CA 1.474 59.026 57.345 0.343 0.000 1.284 223 W CB -0.567 29.067 29.460 0.289 0.000 1.145 223 W HN 0.115 nan 8.180 nan 0.000 0.502 224 A N 0.215 123.101 122.820 0.111 0.000 1.940 224 A HA -0.245 4.082 4.320 0.013 0.000 0.219 224 A C 1.914 179.490 177.584 -0.013 0.000 1.176 224 A CA 2.027 54.024 52.037 -0.068 0.000 0.631 224 A CB -0.839 18.000 19.000 -0.268 0.000 0.814 224 A HN 0.483 nan 8.150 nan 0.000 0.446 225 E N -1.770 118.410 120.200 -0.034 0.000 2.072 225 E HA -0.227 4.131 4.350 0.013 0.000 0.191 225 E C 1.764 178.393 176.600 0.048 0.000 0.985 225 E CA 1.244 57.620 56.400 -0.039 0.000 0.801 225 E CB -0.262 29.386 29.700 -0.086 0.000 0.750 225 E HN 0.870 nan 8.360 nan 0.000 0.452 226 W N 2.070 123.335 121.300 -0.058 0.000 2.338 226 W HA -0.230 4.436 4.660 0.010 0.000 0.304 226 W C 1.978 178.485 176.519 -0.019 0.000 1.212 226 W CA 1.614 58.886 57.345 -0.122 0.000 1.264 226 W CB 0.030 29.120 29.460 -0.617 0.000 1.142 226 W HN 0.029 nan 8.180 nan 0.000 0.512 227 Q N -0.209 119.690 119.800 0.165 0.000 2.124 227 Q HA -0.207 4.140 4.340 0.013 0.000 0.202 227 Q C 2.248 178.116 176.000 -0.220 0.000 0.977 227 Q CA 1.300 57.058 55.803 -0.076 0.000 0.850 227 Q CB -0.286 28.469 28.738 0.029 0.000 0.901 227 Q HN 0.149 nan 8.270 nan 0.000 0.429 228 R N 0.539 120.949 120.500 -0.149 0.000 2.090 228 R HA -0.016 4.332 4.340 0.013 0.000 0.228 228 R C 1.960 178.177 176.300 -0.139 0.000 1.110 228 R CA 1.070 57.093 56.100 -0.127 0.000 0.973 228 R CB -0.267 29.985 30.300 -0.080 0.000 0.869 228 R HN 0.265 nan 8.270 nan 0.000 0.440 229 R N -0.265 120.068 120.500 -0.278 0.000 2.189 229 R HA 0.007 4.354 4.340 0.013 0.000 0.218 229 R C 0.204 176.037 176.300 -0.779 0.000 1.074 229 R CA 0.756 56.586 56.100 -0.451 0.000 0.991 229 R CB 0.106 30.030 30.300 -0.626 0.000 0.883 229 R HN 0.314 nan 8.270 nan 0.000 0.457 230 H N -0.156 118.603 119.070 -0.517 0.000 2.379 230 H HA 0.167 4.730 4.556 0.012 0.000 0.229 230 H C -1.983 173.032 175.328 -0.521 0.000 1.423 230 H CA -1.818 53.877 56.048 -0.589 0.000 1.375 230 H CB 1.189 30.386 29.762 -0.942 0.000 1.592 230 H HN 0.052 nan 8.280 nan 0.000 0.507 231 P HA -0.112 nan 4.420 nan 0.000 0.225 231 P C 0.869 178.057 177.300 -0.188 0.000 1.148 231 P CA 0.987 63.897 63.100 -0.317 0.000 0.779 231 P CB 0.356 31.789 31.700 -0.446 0.000 0.780 232 D N -1.450 118.858 120.400 -0.152 0.000 2.339 232 D HA 0.034 4.682 4.640 0.013 0.000 0.217 232 D C 0.077 176.367 176.300 -0.017 0.000 1.050 232 D CA 0.043 54.003 54.000 -0.066 0.000 0.856 232 D CB -0.250 40.523 40.800 -0.045 0.000 0.922 232 D HN -0.016 nan 8.370 nan 0.000 0.518 233 S N -0.352 115.326 115.700 -0.037 0.000 2.537 233 S HA 0.810 5.288 4.470 0.013 0.000 0.301 233 S C -0.336 174.383 174.600 0.198 0.000 1.092 233 S CA -0.589 57.661 58.200 0.084 0.000 1.048 233 S CB 2.041 65.276 63.200 0.058 0.000 1.053 233 S HN 0.488 nan 8.310 nan 0.000 0.501 234 A N 1.300 124.310 122.820 0.316 0.000 2.583 234 A HA 0.690 5.018 4.320 0.013 0.000 0.289 234 A C -1.432 176.297 177.584 0.243 0.000 1.151 234 A CA -0.811 51.409 52.037 0.306 0.000 0.695 234 A CB 0.339 19.447 19.000 0.179 0.000 1.290 234 A HN 0.766 nan 8.150 nan 0.000 0.419 235 Y N 0.826 121.075 120.300 -0.085 0.000 2.811 235 Y HA 0.308 4.867 4.550 0.015 0.000 0.334 235 Y C 0.229 176.078 175.900 -0.084 0.000 1.247 235 Y CA 1.607 59.449 58.100 -0.430 0.000 1.526 235 Y CB 0.440 38.729 38.460 -0.284 0.000 1.284 235 Y HN 0.914 nan 8.280 nan 0.000 0.586 236 V N 4.888 124.589 119.914 -0.356 0.000 3.007 236 V HA 0.691 4.819 4.120 0.013 0.000 0.311 236 V C -2.851 172.942 176.094 -0.502 0.000 1.120 236 V CA -2.536 59.678 62.300 -0.144 0.000 0.980 236 V CB 1.799 33.700 31.823 0.131 0.000 1.033 236 V HN 0.686 nan 8.190 nan 0.000 0.429 237 P HA 0.333 nan 4.420 nan 0.000 0.278 237 P C 0.057 177.377 177.300 0.034 0.000 1.258 237 P CA -0.043 62.937 63.100 -0.199 0.000 0.811 237 P CB 1.220 32.707 31.700 -0.354 0.000 1.063 238 T N -2.806 111.792 114.554 0.073 0.000 3.313 238 T HA 0.602 4.960 4.350 0.013 0.000 0.263 238 T C 0.325 175.069 174.700 0.074 0.000 0.983 238 T CA -0.432 61.728 62.100 0.100 0.000 0.963 238 T CB -1.149 67.780 68.868 0.101 0.000 1.141 238 T HN 0.813 nan 8.240 nan 0.000 0.526 239 G N -0.753 108.084 108.800 0.061 0.000 2.462 239 G HA2 0.473 4.441 3.960 0.013 0.000 0.424 239 G HA3 0.473 4.441 3.960 0.013 0.000 0.424 239 G C 0.381 175.311 174.900 0.049 0.000 1.573 239 G CA -0.216 44.916 45.100 0.054 0.000 0.913 239 G HN 1.407 nan 8.290 nan 0.000 0.672 240 G N 0.155 108.982 108.800 0.045 0.000 2.160 240 G HA2 0.047 4.014 3.960 0.013 0.000 0.244 240 G HA3 0.047 4.014 3.960 0.013 0.000 0.244 240 G C 0.360 175.288 174.900 0.047 0.000 1.022 240 G CA 1.009 46.135 45.100 0.044 0.000 0.741 240 G HN 1.745 nan 8.290 nan 0.000 0.508 241 T N 2.116 116.696 114.554 0.043 0.000 2.733 241 T HA 0.511 4.869 4.350 0.013 0.000 0.294 241 T C -2.068 172.660 174.700 0.046 0.000 0.956 241 T CA -0.896 61.233 62.100 0.050 0.000 0.987 241 T CB 1.980 70.859 68.868 0.018 0.000 0.920 241 T HN 0.097 nan 8.240 nan 0.000 0.470 242 P HA 0.193 nan 4.420 nan 0.000 0.268 242 P C 0.306 177.631 177.300 0.040 0.000 1.205 242 P CA 0.272 63.395 63.100 0.039 0.000 0.771 242 P CB 0.342 32.063 31.700 0.034 0.000 0.858 243 D N -0.879 119.541 120.400 0.034 0.000 2.837 243 D HA -0.127 4.520 4.640 0.013 0.000 0.195 243 D C -0.306 176.018 176.300 0.041 0.000 1.033 243 D CA 1.010 55.028 54.000 0.030 0.000 1.021 243 D CB -1.230 39.582 40.800 0.020 0.000 1.101 243 D HN 0.139 nan 8.370 nan 0.000 0.431 244 V N 0.861 120.802 119.914 0.045 0.000 2.680 244 V HA 0.445 4.573 4.120 0.013 0.000 0.309 244 V C 0.537 176.667 176.094 0.060 0.000 1.052 244 V CA -0.935 61.390 62.300 0.041 0.000 0.908 244 V CB 2.435 34.255 31.823 -0.004 0.000 1.001 244 V HN -0.096 nan 8.190 nan 0.000 0.431 245 V N 4.257 124.236 119.914 0.108 0.000 2.397 245 V HA 0.145 4.273 4.120 0.013 0.000 0.262 245 V C 0.439 176.641 176.094 0.181 0.000 1.047 245 V CA -0.255 62.133 62.300 0.147 0.000 1.003 245 V CB 0.007 31.946 31.823 0.192 0.000 1.037 245 V HN 0.820 nan 8.190 nan 0.000 0.480 246 D N 2.852 123.327 120.400 0.125 0.000 2.360 246 D HA 0.065 4.713 4.640 0.013 0.000 0.242 246 D C 1.194 177.589 176.300 0.159 0.000 1.184 246 D CA -0.472 53.620 54.000 0.154 0.000 0.930 246 D CB 1.651 42.500 40.800 0.082 0.000 1.161 246 D HN 0.386 nan 8.370 nan 0.000 0.447 247 L N 2.141 123.482 121.223 0.197 0.000 2.034 247 L HA -0.254 4.094 4.340 0.013 0.000 0.217 247 L C 1.200 178.035 176.870 -0.058 0.000 1.077 247 L CA 1.949 56.790 54.840 0.002 0.000 0.769 247 L CB -0.409 41.718 42.059 0.113 0.000 0.890 247 L HN 0.329 nan 8.230 nan 0.000 0.435 248 N N -0.233 118.473 118.700 0.010 0.000 2.251 248 N HA 0.066 4.814 4.740 0.013 0.000 0.217 248 N C -0.104 175.419 175.510 0.022 0.000 1.124 248 N CA 0.056 53.109 53.050 0.006 0.000 0.843 248 N CB 0.082 38.580 38.487 0.019 0.000 1.024 248 N HN 0.595 nan 8.380 nan 0.000 0.501 249 E N 0.884 121.104 120.200 0.034 0.000 2.283 249 E HA 0.167 4.525 4.350 0.013 0.000 0.271 249 E C -0.127 176.514 176.600 0.067 0.000 1.031 249 E CA -0.441 55.992 56.400 0.055 0.000 0.868 249 E CB 1.115 30.857 29.700 0.069 0.000 1.094 249 E HN 0.138 nan 8.360 nan 0.000 0.401 250 T N 0.893 115.499 114.554 0.086 0.000 2.849 250 T HA 0.423 4.781 4.350 0.013 0.000 0.284 250 T C 0.319 175.122 174.700 0.171 0.000 1.004 250 T CA -0.632 61.540 62.100 0.120 0.000 1.021 250 T CB 0.769 69.709 68.868 0.120 0.000 1.013 250 T HN 0.421 nan 8.240 nan 0.000 0.527 251 M N 1.673 121.424 119.600 0.252 0.000 2.294 251 M HA 0.379 4.867 4.480 0.013 0.000 0.335 251 M C 0.088 176.612 176.300 0.374 0.000 1.079 251 M CA -0.782 54.730 55.300 0.355 0.000 0.982 251 M CB 2.030 34.947 32.600 0.528 0.000 1.651 251 M HN 0.606 nan 8.290 nan 0.000 0.437 252 K N 3.462 124.036 120.400 0.290 0.000 2.258 252 K HA 0.153 4.480 4.320 0.013 0.000 0.264 252 K C -1.597 174.953 176.600 -0.084 0.000 1.007 252 K CA -1.197 55.209 56.287 0.198 0.000 0.941 252 K CB 0.580 33.275 32.500 0.325 0.000 0.966 252 K HN 0.360 nan 8.250 nan 0.000 0.480 253 P HA -0.101 nan 4.420 nan 0.000 0.240 253 P C 0.419 177.541 177.300 -0.296 0.000 1.190 253 P CA 0.860 63.771 63.100 -0.315 0.000 0.781 253 P CB 0.217 31.687 31.700 -0.384 0.000 0.931 254 W N 1.074 122.417 121.300 0.070 0.000 2.418 254 W HA -0.021 4.653 4.660 0.023 0.000 0.292 254 W C 1.009 177.559 176.519 0.052 0.000 1.213 254 W CA 0.342 57.709 57.345 0.036 0.000 1.283 254 W CB -1.720 27.738 29.460 -0.005 0.000 1.119 254 W HN 0.140 nan 8.180 nan 0.000 0.542 255 N N -0.898 117.973 118.700 0.284 0.000 2.922 255 N HA -0.196 4.551 4.740 0.013 0.000 0.231 255 N C 0.789 176.405 175.510 0.177 0.000 0.889 255 N CA 2.465 55.632 53.050 0.195 0.000 1.027 255 N CB -1.924 36.639 38.487 0.127 0.000 1.059 255 N HN 0.360 nan 8.380 nan 0.000 0.613 256 T N -3.143 111.531 114.554 0.200 0.000 3.129 256 T HA 0.541 4.898 4.350 0.013 0.000 0.267 256 T C 0.222 174.980 174.700 0.095 0.000 1.018 256 T CA -0.071 62.106 62.100 0.128 0.000 0.903 256 T CB 0.853 69.789 68.868 0.114 0.000 1.067 256 T HN 0.104 nan 8.240 nan 0.000 0.549 257 V N 1.031 121.010 119.914 0.109 0.000 2.971 257 V HA 0.699 4.827 4.120 0.013 0.000 0.309 257 V C -1.638 174.487 176.094 0.053 0.000 1.130 257 V CA -1.191 61.128 62.300 0.032 0.000 0.964 257 V CB 2.368 34.138 31.823 -0.087 0.000 1.029 257 V HN 0.441 nan 8.190 nan 0.000 0.427 258 R N 4.838 125.347 120.500 0.014 0.000 2.832 258 R HA 0.519 4.866 4.340 0.013 0.000 0.271 258 R C -2.116 174.150 176.300 -0.055 0.000 0.996 258 R CA -1.830 54.269 56.100 -0.000 0.000 0.977 258 R CB 1.278 31.570 30.300 -0.013 0.000 1.168 258 R HN 0.390 nan 8.270 nan 0.000 0.482 259 P HA -0.271 nan 4.420 nan 0.000 0.216 259 P C 0.943 178.126 177.300 -0.195 0.000 1.154 259 P CA 1.840 64.775 63.100 -0.275 0.000 0.865 259 P CB 0.088 31.275 31.700 -0.855 0.000 0.789 260 A N -0.173 122.546 122.820 -0.169 0.000 1.986 260 A HA -0.232 4.096 4.320 0.013 0.000 0.220 260 A C 1.875 179.437 177.584 -0.038 0.000 1.171 260 A CA 1.989 53.975 52.037 -0.085 0.000 0.640 260 A CB -1.284 17.684 19.000 -0.054 0.000 0.811 260 A HN 0.163 nan 8.150 nan 0.000 0.451 261 D N -0.961 119.426 120.400 -0.022 0.000 2.355 261 D HA 0.090 4.737 4.640 0.013 0.000 0.218 261 D C 1.136 177.486 176.300 0.082 0.000 1.004 261 D CA 0.610 54.620 54.000 0.015 0.000 0.880 261 D CB 0.215 41.027 40.800 0.020 0.000 0.911 261 D HN 0.461 nan 8.370 nan 0.000 0.528 262 L N 0.000 121.261 121.223 0.064 0.000 2.858 262 L HA 0.183 4.530 4.340 0.013 0.000 0.251 262 L C 2.008 178.919 176.870 0.068 0.000 1.149 262 L CA 0.031 54.939 54.840 0.114 0.000 0.955 262 L CB 0.532 42.638 42.059 0.078 0.000 1.289 262 L HN -0.122 nan 8.230 nan 0.000 0.542 263 L N -0.575 120.652 121.223 0.006 0.000 2.093 263 L HA -0.082 4.266 4.340 0.013 0.000 0.208 263 L C 0.714 177.438 176.870 -0.243 0.000 1.085 263 L CA 0.894 55.657 54.840 -0.128 0.000 0.755 263 L CB -0.240 41.803 42.059 -0.027 0.000 0.904 263 L HN 0.213 nan 8.230 nan 0.000 0.435 264 D N -0.115 120.197 120.400 -0.146 0.000 2.428 264 D HA 0.008 4.656 4.640 0.013 0.000 0.221 264 D C 1.439 177.598 176.300 -0.235 0.000 1.123 264 D CA -0.304 53.565 54.000 -0.219 0.000 0.869 264 D CB 0.556 41.223 40.800 -0.221 0.000 1.032 264 D HN 0.226 nan 8.370 nan 0.000 0.506 265 H N 1.745 120.666 119.070 -0.248 0.000 2.489 265 H HA -0.119 4.442 4.556 0.010 0.000 0.293 265 H C 1.181 176.236 175.328 -0.456 0.000 1.066 265 H CA 1.530 57.352 56.048 -0.376 0.000 1.305 265 H CB -0.672 28.811 29.762 -0.465 0.000 1.386 265 H HN 0.391 nan 8.280 nan 0.000 0.551 266 T N -1.741 112.264 114.554 -0.916 0.000 3.007 266 T HA 0.165 4.522 4.350 0.013 0.000 0.270 266 T C 2.190 176.631 174.700 -0.432 0.000 1.107 266 T CA 0.700 62.427 62.100 -0.620 0.000 1.118 266 T CB -0.436 68.124 68.868 -0.512 0.000 0.889 266 T HN 0.471 nan 8.240 nan 0.000 0.506 267 A N 0.092 122.610 122.820 -0.503 0.000 2.125 267 A HA 0.100 4.428 4.320 0.013 0.000 0.219 267 A C 1.667 178.834 177.584 -0.694 0.000 1.156 267 A CA 0.940 52.598 52.037 -0.632 0.000 0.671 267 A CB -0.664 17.825 19.000 -0.850 0.000 0.794 267 A HN 0.740 nan 8.150 nan 0.000 0.459 268 Y N -3.049 117.086 120.300 -0.275 0.000 2.585 268 Y HA 0.331 4.873 4.550 -0.013 0.000 0.272 268 Y C 0.291 176.188 175.900 -0.005 0.000 1.119 268 Y CA -0.158 57.864 58.100 -0.129 0.000 1.255 268 Y CB 0.499 38.916 38.460 -0.073 0.000 1.284 268 Y HN 0.419 nan 8.280 nan 0.000 0.499 269 Y N -2.225 118.120 120.300 0.076 0.000 2.677 269 Y HA 0.643 5.189 4.550 -0.006 0.000 0.334 269 Y C -0.705 175.164 175.900 -0.051 0.000 1.196 269 Y CA -1.824 56.264 58.100 -0.021 0.000 1.059 269 Y CB 0.680 39.097 38.460 -0.071 0.000 1.315 269 Y HN -0.112 nan 8.280 nan 0.000 0.455 270 T N -1.386 113.216 114.554 0.080 0.000 2.926 270 T HA 0.771 5.128 4.350 0.013 0.000 0.289 270 T C -1.093 173.550 174.700 -0.096 0.000 1.054 270 T CA -0.749 61.375 62.100 0.040 0.000 1.015 270 T CB 1.719 70.634 68.868 0.078 0.000 1.167 270 T HN 0.491 nan 8.240 nan 0.000 0.526 271 F N 1.223 121.311 119.950 0.231 0.000 2.440 271 F HA 0.324 4.867 4.527 0.028 0.000 0.328 271 F C 1.758 177.661 175.800 0.172 0.000 1.070 271 F CA -0.803 57.314 58.000 0.196 0.000 1.011 271 F CB 1.065 40.122 39.000 0.096 0.000 1.226 271 F HN 0.767 nan 8.300 nan 0.000 0.491 272 D N 0.691 121.339 120.400 0.413 0.000 2.144 272 D HA -0.026 4.622 4.640 0.013 0.000 0.199 272 D C 0.163 176.599 176.300 0.226 0.000 0.984 272 D CA 1.191 55.345 54.000 0.258 0.000 0.834 272 D CB -0.200 40.732 40.800 0.221 0.000 0.955 272 D HN 0.414 nan 8.370 nan 0.000 0.465 273 A N -0.707 122.268 122.820 0.258 0.000 2.488 273 A HA 0.602 4.929 4.320 0.013 0.000 0.295 273 A C -1.931 175.719 177.584 0.111 0.000 1.045 273 A CA -0.747 51.388 52.037 0.163 0.000 0.703 273 A CB 1.476 20.547 19.000 0.119 0.000 1.271 273 A HN 0.139 nan 8.150 nan 0.000 0.400 274 L N 1.635 122.910 121.223 0.086 0.000 2.541 274 L HA 0.410 4.758 4.340 0.013 0.000 0.266 274 L C -0.185 176.688 176.870 0.006 0.000 0.966 274 L CA 0.045 54.890 54.840 0.008 0.000 0.871 274 L CB 1.631 43.728 42.059 0.065 0.000 1.232 274 L HN 0.825 nan 8.230 nan 0.000 0.408 275 E N 2.921 123.112 120.200 -0.014 0.000 2.437 275 E HA 0.019 4.377 4.350 0.013 0.000 0.263 275 E C -0.562 176.041 176.600 0.005 0.000 1.030 275 E CA 0.130 56.537 56.400 0.012 0.000 0.934 275 E CB 0.535 30.233 29.700 -0.003 0.000 0.943 275 E HN 0.488 nan 8.360 nan 0.000 0.444 276 H N 0.920 119.992 119.070 0.004 0.000 2.509 276 H HA 0.073 4.637 4.556 0.013 0.000 0.359 276 H C 0.016 175.351 175.328 0.012 0.000 1.253 276 H CA -0.290 55.767 56.048 0.016 0.000 1.373 276 H CB 0.868 30.637 29.762 0.012 0.000 1.555 276 H HN 0.555 nan 8.280 nan 0.000 0.586 277 H N 0.000 119.167 119.070 0.161 0.000 2.539 277 H HA 0.000 4.563 4.556 0.012 0.000 0.296 277 H CA 0.000 56.068 56.048 0.034 0.000 1.023 277 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496