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 2zwg_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 0.000 174.741 174.700 0.068 0.000 1.109 2 T CA 0.000 62.134 62.100 0.056 0.000 1.349 2 T CB 0.000 68.897 68.868 0.048 0.000 0.612 3 V N 2.748 122.690 119.914 0.047 0.000 2.370 3 V HA 0.585 4.712 4.120 0.012 0.000 0.283 3 V C 0.087 176.211 176.094 0.050 0.000 1.023 3 V CA -0.859 61.474 62.300 0.054 0.000 0.857 3 V CB 1.376 33.237 31.823 0.063 0.000 0.985 3 V HN 0.330 nan 8.190 nan 0.000 0.443 4 R N 4.081 124.611 120.500 0.050 0.000 2.254 4 R HA 0.534 4.881 4.340 0.012 0.000 0.318 4 R C -0.550 175.941 176.300 0.318 0.000 1.031 4 R CA -0.553 55.624 56.100 0.129 0.000 0.905 4 R CB 1.446 31.794 30.300 0.080 0.000 1.050 4 R HN 0.616 nan 8.270 nan 0.000 0.456 5 K N 1.621 122.113 120.400 0.154 0.000 2.208 5 K HA 0.180 4.507 4.320 0.012 0.000 0.247 5 K C -0.240 176.094 176.600 -0.444 0.000 0.953 5 K CA -1.047 55.245 56.287 0.008 0.000 0.837 5 K CB 1.309 33.788 32.500 -0.035 0.000 1.131 5 K HN 0.353 nan 8.250 nan 0.000 0.431 6 N N 2.580 120.836 118.700 -0.739 0.000 2.440 6 N HA -0.099 4.648 4.740 0.012 0.000 0.265 6 N C 0.807 176.046 175.510 -0.452 0.000 1.239 6 N CA 0.497 52.930 53.050 -1.028 0.000 0.909 6 N CB 1.095 39.275 38.487 -0.511 0.000 1.066 6 N HN 0.582 nan 8.380 nan 0.000 0.474 7 Q N 4.272 123.861 119.800 -0.352 0.000 2.173 7 Q HA -0.193 4.154 4.340 0.012 0.000 0.208 7 Q C 1.522 177.519 176.000 -0.004 0.000 0.989 7 Q CA 2.400 58.154 55.803 -0.081 0.000 0.872 7 Q CB -0.586 28.090 28.738 -0.102 0.000 0.909 7 Q HN 0.584 nan 8.270 nan 0.000 0.420 8 A N 0.546 123.317 122.820 -0.082 0.000 2.121 8 A HA -0.084 4.243 4.320 0.012 0.000 0.218 8 A C 2.123 179.684 177.584 -0.039 0.000 1.154 8 A CA 1.510 53.524 52.037 -0.038 0.000 0.679 8 A CB -0.795 18.178 19.000 -0.045 0.000 0.795 8 A HN 0.659 nan 8.150 nan 0.000 0.458 9 T N -2.714 111.798 114.554 -0.070 0.000 3.069 9 T HA 0.416 4.773 4.350 0.012 0.000 0.252 9 T C 0.496 175.155 174.700 -0.069 0.000 1.053 9 T CA -0.359 61.705 62.100 -0.060 0.000 0.964 9 T CB -0.457 68.376 68.868 -0.059 0.000 1.005 9 T HN 0.207 nan 8.240 nan 0.000 0.532 10 L N 3.469 124.637 121.223 -0.092 0.000 2.483 10 L HA 0.278 4.625 4.340 0.012 0.000 0.276 10 L C 1.315 178.113 176.870 -0.119 0.000 1.213 10 L CA -0.478 54.283 54.840 -0.132 0.000 0.843 10 L CB 0.368 42.283 42.059 -0.241 0.000 1.107 10 L HN 0.362 nan 8.230 nan 0.000 0.487 11 T N -0.796 113.694 114.554 -0.106 0.000 2.788 11 T HA 0.308 4.665 4.350 0.012 0.000 0.287 11 T C 1.201 175.832 174.700 -0.116 0.000 1.007 11 T CA -0.215 61.833 62.100 -0.088 0.000 1.005 11 T CB 1.422 70.252 68.868 -0.063 0.000 1.012 11 T HN 0.651 nan 8.240 nan 0.000 0.530 12 A N 0.628 123.395 122.820 -0.089 0.000 1.917 12 A HA -0.145 4.182 4.320 0.012 0.000 0.219 12 A C 2.029 179.556 177.584 -0.095 0.000 1.182 12 A CA 2.277 54.257 52.037 -0.095 0.000 0.633 12 A CB -1.380 17.584 19.000 -0.061 0.000 0.819 12 A HN 1.019 nan 8.150 nan 0.000 0.448 13 D N -0.840 119.517 120.400 -0.072 0.000 2.117 13 D HA -0.128 4.519 4.640 0.012 0.000 0.197 13 D C 1.969 178.229 176.300 -0.067 0.000 0.987 13 D CA 1.546 55.511 54.000 -0.059 0.000 0.829 13 D CB -0.132 40.643 40.800 -0.041 0.000 0.961 13 D HN 0.630 nan 8.370 nan 0.000 0.460 14 E N -0.028 120.122 120.200 -0.084 0.000 2.077 14 E HA -0.183 4.174 4.350 0.012 0.000 0.193 14 E C 2.106 178.631 176.600 -0.124 0.000 0.989 14 E CA 0.845 57.194 56.400 -0.086 0.000 0.800 14 E CB 0.060 29.696 29.700 -0.107 0.000 0.746 14 E HN 0.265 nan 8.360 nan 0.000 0.452 15 K N 0.517 120.771 120.400 -0.243 0.000 2.032 15 K HA -0.181 4.146 4.320 0.012 0.000 0.209 15 K C 2.291 178.813 176.600 -0.131 0.000 1.048 15 K CA 1.116 57.176 56.287 -0.379 0.000 0.927 15 K CB -0.160 32.011 32.500 -0.548 0.000 0.712 15 K HN 0.001 nan 8.250 nan 0.000 0.441 16 R N 1.394 121.836 120.500 -0.096 0.000 2.081 16 R HA -0.132 4.215 4.340 0.012 0.000 0.235 16 R C 2.120 178.413 176.300 -0.012 0.000 1.131 16 R CA 1.507 57.578 56.100 -0.048 0.000 0.960 16 R CB 0.006 30.276 30.300 -0.049 0.000 0.856 16 R HN 0.118 nan 8.270 nan 0.000 0.436 17 R N -0.741 119.760 120.500 0.002 0.000 2.090 17 R HA -0.112 4.235 4.340 0.012 0.000 0.228 17 R C 2.164 178.499 176.300 0.058 0.000 1.110 17 R CA 1.408 57.518 56.100 0.017 0.000 0.973 17 R CB -0.388 29.921 30.300 0.013 0.000 0.869 17 R HN 0.237 nan 8.270 nan 0.000 0.440 18 F N 1.172 121.096 119.950 -0.045 0.000 2.084 18 F HA -0.190 4.340 4.527 0.006 0.000 0.296 18 F C 2.002 177.851 175.800 0.081 0.000 1.111 18 F CA 1.260 59.266 58.000 0.009 0.000 1.224 18 F CB -0.380 38.627 39.000 0.011 0.000 0.991 18 F HN -0.297 nan 8.300 nan 0.000 0.471 19 V N 0.889 120.860 119.914 0.095 0.000 2.282 19 V HA -0.360 3.768 4.120 0.012 0.000 0.249 19 V C 2.788 178.850 176.094 -0.054 0.000 1.057 19 V CA 2.088 64.407 62.300 0.032 0.000 1.032 19 V CB -1.655 30.188 31.823 0.034 0.000 0.645 19 V HN 0.520 nan 8.190 nan 0.000 0.447 20 A N -0.369 122.425 122.820 -0.043 0.000 1.933 20 A HA -0.070 4.257 4.320 0.012 0.000 0.218 20 A C 2.378 179.938 177.584 -0.040 0.000 1.175 20 A CA 2.002 54.017 52.037 -0.038 0.000 0.628 20 A CB -0.678 18.304 19.000 -0.029 0.000 0.814 20 A HN 0.590 nan 8.150 nan 0.000 0.444 21 A N -0.650 122.122 122.820 -0.081 0.000 1.930 21 A HA 0.064 4.391 4.320 0.012 0.000 0.217 21 A C 2.196 179.717 177.584 -0.104 0.000 1.175 21 A CA 1.574 53.550 52.037 -0.103 0.000 0.627 21 A CB -0.784 18.133 19.000 -0.138 0.000 0.815 21 A HN 0.342 nan 8.150 nan 0.000 0.443 22 V N 0.179 120.002 119.914 -0.152 0.000 2.343 22 V HA -0.245 3.882 4.120 0.012 0.000 0.247 22 V C 2.532 178.758 176.094 0.221 0.000 1.051 22 V CA 1.924 64.242 62.300 0.029 0.000 1.036 22 V CB -0.685 31.109 31.823 -0.049 0.000 0.654 22 V HN 0.573 nan 8.190 nan 0.000 0.451 23 L N -0.120 121.212 121.223 0.182 0.000 2.141 23 L HA -0.152 4.195 4.340 0.012 0.000 0.209 23 L C 2.606 179.573 176.870 0.162 0.000 1.094 23 L CA 1.526 56.515 54.840 0.249 0.000 0.763 23 L CB -0.473 41.663 42.059 0.129 0.000 0.908 23 L HN 0.392 nan 8.230 nan 0.000 0.437 24 E N 0.920 121.174 120.200 0.090 0.000 2.106 24 E HA -0.174 4.183 4.350 0.012 0.000 0.192 24 E C 2.168 178.822 176.600 0.091 0.000 0.984 24 E CA 1.246 57.686 56.400 0.067 0.000 0.806 24 E CB -0.252 29.463 29.700 0.026 0.000 0.750 24 E HN 0.374 nan 8.360 nan 0.000 0.458 25 L N 0.152 121.443 121.223 0.114 0.000 2.083 25 L HA -0.163 4.184 4.340 0.012 0.000 0.209 25 L C 2.484 179.501 176.870 0.245 0.000 1.083 25 L CA 1.460 56.408 54.840 0.179 0.000 0.752 25 L CB -0.469 41.720 42.059 0.218 0.000 0.899 25 L HN 0.130 nan 8.230 nan 0.000 0.433 26 K N 0.688 121.217 120.400 0.215 0.000 2.001 26 K HA -0.196 4.131 4.320 0.012 0.000 0.208 26 K C 2.274 178.911 176.600 0.062 0.000 1.048 26 K CA 1.348 57.679 56.287 0.073 0.000 0.932 26 K CB -0.223 32.213 32.500 -0.106 0.000 0.715 26 K HN -0.002 nan 8.250 nan 0.000 0.437 27 R N 0.293 120.840 120.500 0.079 0.000 2.091 27 R HA -0.121 4.226 4.340 0.012 0.000 0.238 27 R C 1.955 178.290 176.300 0.058 0.000 1.136 27 R CA 2.049 58.184 56.100 0.059 0.000 0.959 27 R CB -0.443 29.893 30.300 0.060 0.000 0.856 27 R HN 0.445 nan 8.270 nan 0.000 0.437 28 S N -1.589 114.156 115.700 0.075 0.000 2.561 28 S HA 0.089 4.566 4.470 0.012 0.000 0.225 28 S C 1.323 175.969 174.600 0.076 0.000 0.977 28 S CA 0.730 58.971 58.200 0.068 0.000 0.926 28 S CB 0.490 63.732 63.200 0.069 0.000 0.769 28 S HN 0.630 nan 8.310 nan 0.000 0.533 29 G N 1.583 110.440 108.800 0.094 0.000 2.194 29 G HA2 -0.282 3.685 3.960 0.012 0.000 0.236 29 G HA3 -0.282 3.685 3.960 0.012 0.000 0.236 29 G C 1.015 176.003 174.900 0.146 0.000 0.987 29 G CA 0.211 45.369 45.100 0.098 0.000 0.635 29 G HN 0.519 nan 8.290 nan 0.000 0.520 30 R N -1.042 119.570 120.500 0.187 0.000 2.090 30 R HA 0.084 4.431 4.340 0.012 0.000 0.228 30 R C 2.154 178.701 176.300 0.412 0.000 1.110 30 R CA 1.373 57.617 56.100 0.239 0.000 0.973 30 R CB -0.374 30.071 30.300 0.241 0.000 0.869 30 R HN 0.468 nan 8.270 nan 0.000 0.440 31 Y N 2.339 122.829 120.300 0.317 0.000 2.128 31 Y HA -0.284 4.273 4.550 0.011 0.000 0.284 31 Y C 1.749 177.876 175.900 0.378 0.000 1.154 31 Y CA 1.830 60.184 58.100 0.424 0.000 1.149 31 Y CB -0.137 38.471 38.460 0.247 0.000 0.976 31 Y HN 0.019 nan 8.280 nan 0.000 0.505 32 D N -0.092 120.542 120.400 0.391 0.000 2.221 32 D HA -0.155 4.492 4.640 0.012 0.000 0.204 32 D C 1.882 178.297 176.300 0.192 0.000 0.982 32 D CA 1.257 55.409 54.000 0.254 0.000 0.857 32 D CB -0.128 40.756 40.800 0.140 0.000 0.934 32 D HN 0.491 nan 8.370 nan 0.000 0.475 33 E N -0.284 120.009 120.200 0.155 0.000 2.274 33 E HA -0.082 4.275 4.350 0.012 0.000 0.194 33 E C 1.994 178.626 176.600 0.053 0.000 0.996 33 E CA 0.208 56.641 56.400 0.054 0.000 0.840 33 E CB -0.299 29.374 29.700 -0.045 0.000 0.772 33 E HN 0.409 nan 8.360 nan 0.000 0.491 34 F N 0.530 120.573 119.950 0.155 0.000 2.146 34 F HA -0.157 4.374 4.527 0.006 0.000 0.298 34 F C 2.453 178.442 175.800 0.317 0.000 1.096 34 F CA 0.639 58.803 58.000 0.273 0.000 1.275 34 F CB -0.642 38.413 39.000 0.091 0.000 1.008 34 F HN -0.150 nan 8.300 nan 0.000 0.480 35 V N 0.200 120.301 119.914 0.313 0.000 2.287 35 V HA -0.306 3.821 4.120 0.012 0.000 0.248 35 V C 2.516 178.745 176.094 0.225 0.000 1.053 35 V CA 2.076 64.498 62.300 0.204 0.000 1.027 35 V CB -0.686 31.238 31.823 0.167 0.000 0.646 35 V HN 0.258 nan 8.190 nan 0.000 0.447 36 R N -0.265 120.348 120.500 0.189 0.000 2.081 36 R HA -0.161 4.186 4.340 0.012 0.000 0.235 36 R C 2.445 178.846 176.300 0.168 0.000 1.131 36 R CA 2.054 58.238 56.100 0.141 0.000 0.960 36 R CB -0.489 29.867 30.300 0.094 0.000 0.856 36 R HN 0.539 nan 8.270 nan 0.000 0.436 37 T N 0.324 115.011 114.554 0.222 0.000 2.684 37 T HA -0.221 4.136 4.350 0.012 0.000 0.267 37 T C 1.620 176.506 174.700 0.309 0.000 1.036 37 T CA 1.615 63.878 62.100 0.272 0.000 1.148 37 T CB -0.521 68.518 68.868 0.285 0.000 0.863 37 T HN 0.456 nan 8.240 nan 0.000 0.436 38 H N 1.240 120.416 119.070 0.176 0.000 2.353 38 H HA -0.084 4.479 4.556 0.011 0.000 0.300 38 H C 2.361 177.756 175.328 0.111 0.000 1.090 38 H CA 1.908 58.007 56.048 0.084 0.000 1.327 38 H CB -0.378 29.404 29.762 0.033 0.000 1.383 38 H HN 0.245 nan 8.280 nan 0.000 0.508 39 N N 0.631 119.405 118.700 0.123 0.000 2.120 39 N HA -0.137 4.610 4.740 0.012 0.000 0.188 39 N C 1.904 177.370 175.510 -0.073 0.000 1.024 39 N CA 1.583 54.644 53.050 0.019 0.000 0.852 39 N CB -0.119 38.423 38.487 0.092 0.000 1.003 39 N HN 0.520 nan 8.380 nan 0.000 0.424 40 E N -1.031 119.154 120.200 -0.025 0.000 2.058 40 E HA -0.189 4.168 4.350 0.012 0.000 0.194 40 E C 1.746 178.196 176.600 -0.251 0.000 0.997 40 E CA 1.114 57.441 56.400 -0.121 0.000 0.801 40 E CB -0.284 29.356 29.700 -0.100 0.000 0.746 40 E HN 0.429 nan 8.360 nan 0.000 0.450 41 F N 0.735 120.539 119.950 -0.243 0.000 2.146 41 F HA -0.127 4.409 4.527 0.015 0.000 0.298 41 F C 2.350 177.947 175.800 -0.339 0.000 1.096 41 F CA 0.854 58.659 58.000 -0.325 0.000 1.275 41 F CB -0.079 38.594 39.000 -0.544 0.000 1.008 41 F HN 0.002 nan 8.300 nan 0.000 0.480 42 I N -0.320 120.059 120.570 -0.318 0.000 2.676 42 I HA -0.254 3.923 4.170 0.012 0.000 0.259 42 I C 1.901 177.863 176.117 -0.259 0.000 1.194 42 I CA 0.983 62.013 61.300 -0.450 0.000 1.473 42 I CB -0.028 37.540 38.000 -0.719 0.000 1.096 42 I HN 0.161 nan 8.210 nan 0.000 0.443 43 M N -0.501 118.975 119.600 -0.206 0.000 2.492 43 M HA -0.084 4.403 4.480 0.012 0.000 0.262 43 M C 2.015 178.216 176.300 -0.164 0.000 1.090 43 M CA 1.312 56.518 55.300 -0.157 0.000 1.110 43 M CB -0.063 32.461 32.600 -0.127 0.000 1.407 43 M HN 0.333 nan 8.290 nan 0.000 0.470 44 S N -2.173 113.406 115.700 -0.201 0.000 2.506 44 S HA 0.079 4.556 4.470 0.012 0.000 0.219 44 S C 0.386 174.887 174.600 -0.164 0.000 1.031 44 S CA -0.427 57.651 58.200 -0.202 0.000 0.911 44 S CB 0.020 63.043 63.200 -0.295 0.000 0.812 44 S HN 0.196 nan 8.310 nan 0.000 0.497 45 D N 4.058 124.375 120.400 -0.139 0.000 2.357 45 D HA 0.236 4.883 4.640 0.012 0.000 0.265 45 D C 0.229 176.467 176.300 -0.102 0.000 1.334 45 D CA 0.662 54.614 54.000 -0.081 0.000 0.984 45 D CB 0.709 41.510 40.800 0.002 0.000 1.077 45 D HN 0.605 nan 8.370 nan 0.000 0.514 46 T N -1.372 113.119 114.554 -0.104 0.000 2.912 46 T HA 0.245 4.602 4.350 0.012 0.000 0.288 46 T C 0.847 175.473 174.700 -0.124 0.000 1.030 46 T CA -0.918 61.106 62.100 -0.127 0.000 1.020 46 T CB 2.107 70.907 68.868 -0.114 0.000 1.056 46 T HN -0.098 nan 8.240 nan 0.000 0.480 47 D N 1.099 121.402 120.400 -0.162 0.000 2.264 47 D HA -0.052 4.595 4.640 0.012 0.000 0.208 47 D C 1.832 178.072 176.300 -0.100 0.000 0.966 47 D CA 1.485 55.393 54.000 -0.153 0.000 0.864 47 D CB 0.004 40.683 40.800 -0.201 0.000 0.933 47 D HN 0.722 nan 8.370 nan 0.000 0.499 48 S N -1.192 114.454 115.700 -0.090 0.000 2.554 48 S HA 0.467 4.944 4.470 0.012 0.000 0.226 48 S C 0.782 175.351 174.600 -0.051 0.000 0.980 48 S CA -0.197 57.964 58.200 -0.066 0.000 0.939 48 S CB 1.280 64.440 63.200 -0.067 0.000 0.832 48 S HN 0.188 nan 8.310 nan 0.000 0.486 49 G N 0.567 109.336 108.800 -0.052 0.000 2.846 49 G HA2 0.483 4.450 3.960 0.012 0.000 0.299 49 G HA3 0.483 4.450 3.960 0.012 0.000 0.299 49 G C -1.564 173.315 174.900 -0.035 0.000 1.242 49 G CA -0.814 44.260 45.100 -0.043 0.000 0.800 49 G HN 0.242 nan 8.290 nan 0.000 0.538 50 E N 0.566 120.745 120.200 -0.035 0.000 2.529 50 E HA 0.224 4.581 4.350 0.012 0.000 0.259 50 E C -0.021 176.561 176.600 -0.029 0.000 0.966 50 E CA 0.306 56.691 56.400 -0.025 0.000 0.937 50 E CB 0.243 29.921 29.700 -0.036 0.000 0.923 50 E HN 0.465 nan 8.360 nan 0.000 0.468 51 R N 2.396 122.896 120.500 -0.001 0.000 2.533 51 R HA 0.378 4.725 4.340 0.012 0.000 0.288 51 R C -0.586 175.738 176.300 0.039 0.000 1.039 51 R CA -0.824 55.278 56.100 0.003 0.000 0.909 51 R CB 1.684 31.980 30.300 -0.007 0.000 1.195 51 R HN 0.379 nan 8.270 nan 0.000 0.438 52 T N 0.865 115.438 114.554 0.031 0.000 3.313 52 T HA 0.142 4.499 4.350 0.012 0.000 0.266 52 T C 1.378 175.964 174.700 -0.190 0.000 0.987 52 T CA 0.683 62.798 62.100 0.025 0.000 1.086 52 T CB 0.357 69.300 68.868 0.125 0.000 1.159 52 T HN 0.724 nan 8.240 nan 0.000 0.450 53 G N 0.425 108.933 108.800 -0.487 0.000 2.603 53 G HA2 0.197 4.164 3.960 0.012 0.000 0.214 53 G HA3 0.197 4.164 3.960 0.012 0.000 0.214 53 G C 0.183 174.765 174.900 -0.531 0.000 1.140 53 G CA 0.241 44.673 45.100 -1.112 0.000 0.800 53 G HN 0.459 nan 8.290 nan 0.000 0.533 54 H N -2.197 116.896 119.070 0.038 0.000 2.949 54 H HA 0.480 5.043 4.556 0.013 0.000 0.356 54 H C 0.228 175.590 175.328 0.057 0.000 1.212 54 H CA -0.658 55.498 56.048 0.179 0.000 1.136 54 H CB 0.922 30.777 29.762 0.155 0.000 1.869 54 H HN 0.165 nan 8.280 nan 0.000 0.556 55 R N 0.005 120.589 120.500 0.140 0.000 3.405 55 R HA -0.174 4.173 4.340 0.012 0.000 0.258 55 R C -1.167 175.119 176.300 -0.024 0.000 1.030 55 R CA 0.869 56.955 56.100 -0.024 0.000 0.691 55 R CB -2.847 27.311 30.300 -0.238 0.000 1.093 55 R HN 0.750 nan 8.270 nan 0.000 0.448 56 S N -3.116 112.605 115.700 0.036 0.000 2.595 56 S HA 0.503 4.980 4.470 0.012 0.000 0.270 56 S C -2.477 172.187 174.600 0.106 0.000 1.145 56 S CA -1.005 57.238 58.200 0.072 0.000 0.825 56 S CB 2.405 65.653 63.200 0.079 0.000 1.107 56 S HN -0.105 nan 8.310 nan 0.000 0.461 57 P HA -0.084 nan 4.420 nan 0.000 0.218 57 P C 1.321 178.811 177.300 0.318 0.000 1.148 57 P CA 1.801 64.966 63.100 0.108 0.000 0.822 57 P CB -0.381 31.244 31.700 -0.124 0.000 0.784 58 S N -1.907 113.993 115.700 0.333 0.000 2.603 58 S HA -0.047 4.430 4.470 0.012 0.000 0.220 58 S C 1.617 176.407 174.600 0.318 0.000 0.967 58 S CA -0.348 58.084 58.200 0.386 0.000 0.920 58 S CB -1.579 61.825 63.200 0.340 0.000 0.773 58 S HN -0.043 nan 8.310 nan 0.000 0.529 59 F N 2.615 122.620 119.950 0.091 0.000 2.111 59 F HA -0.176 4.361 4.527 0.016 0.000 0.300 59 F C 1.597 177.480 175.800 0.139 0.000 1.088 59 F CA 1.453 59.490 58.000 0.062 0.000 1.243 59 F CB -0.450 38.503 39.000 -0.079 0.000 0.996 59 F HN 0.221 nan 8.300 nan 0.000 0.483 60 L N 0.414 121.533 121.223 -0.174 0.000 2.049 60 L HA -0.068 4.279 4.340 0.012 0.000 0.203 60 L C -0.291 176.464 176.870 -0.191 0.000 1.074 60 L CA 1.101 55.639 54.840 -0.503 0.000 0.749 60 L CB -2.022 39.406 42.059 -1.052 0.000 0.907 60 L HN 0.074 nan 8.230 nan 0.000 0.439 61 P HA -0.229 nan 4.420 nan 0.000 0.218 61 P C 1.295 178.709 177.300 0.190 0.000 1.149 61 P CA 1.419 64.663 63.100 0.241 0.000 0.817 61 P CB -0.112 31.714 31.700 0.210 0.000 0.785 62 W N 0.885 122.221 121.300 0.059 0.000 2.355 62 W HA -0.182 4.492 4.660 0.023 0.000 0.309 62 W C 2.374 178.924 176.519 0.051 0.000 1.206 62 W CA 1.757 59.159 57.345 0.095 0.000 1.284 62 W CB -0.943 28.519 29.460 0.002 0.000 1.145 62 W HN 0.038 nan 8.180 nan 0.000 0.502 63 H N -0.904 118.347 119.070 0.301 0.000 2.457 63 H HA -0.064 4.499 4.556 0.011 0.000 0.294 63 H C 2.166 177.594 175.328 0.167 0.000 1.064 63 H CA 1.978 58.152 56.048 0.209 0.000 1.330 63 H CB -0.251 29.468 29.762 -0.070 0.000 1.395 63 H HN 0.110 nan 8.280 nan 0.000 0.541 64 R N 0.584 121.229 120.500 0.241 0.000 2.073 64 R HA -0.152 4.195 4.340 0.012 0.000 0.234 64 R C 2.230 178.535 176.300 0.007 0.000 1.134 64 R CA 1.479 57.710 56.100 0.218 0.000 0.952 64 R CB 0.062 30.560 30.300 0.329 0.000 0.850 64 R HN 0.083 nan 8.270 nan 0.000 0.433 65 R N -0.168 120.211 120.500 -0.202 0.000 2.075 65 R HA -0.106 4.241 4.340 0.012 0.000 0.232 65 R C 1.938 178.078 176.300 -0.267 0.000 1.126 65 R CA 1.501 57.293 56.100 -0.513 0.000 0.963 65 R CB -0.925 28.661 30.300 -1.189 0.000 0.858 65 R HN 0.289 nan 8.270 nan 0.000 0.435 66 F N 0.225 120.006 119.950 -0.282 0.000 2.126 66 F HA -0.148 4.388 4.527 0.015 0.000 0.299 66 F C 1.563 177.515 175.800 0.254 0.000 1.096 66 F CA 1.377 59.378 58.000 0.002 0.000 1.255 66 F CB -0.470 38.342 39.000 -0.313 0.000 0.997 66 F HN 0.059 nan 8.300 nan 0.000 0.479 67 L N -0.238 121.143 121.223 0.263 0.000 2.093 67 L HA -0.178 4.169 4.340 0.012 0.000 0.208 67 L C 2.393 179.300 176.870 0.061 0.000 1.085 67 L CA 1.381 56.366 54.840 0.242 0.000 0.755 67 L CB -0.946 41.299 42.059 0.310 0.000 0.904 67 L HN 0.176 nan 8.230 nan 0.000 0.435 68 L N -1.006 120.214 121.223 -0.007 0.000 2.093 68 L HA -0.220 4.127 4.340 0.012 0.000 0.208 68 L C 2.127 178.968 176.870 -0.049 0.000 1.085 68 L CA 0.983 55.781 54.840 -0.070 0.000 0.755 68 L CB -0.516 41.429 42.059 -0.190 0.000 0.904 68 L HN 0.268 nan 8.230 nan 0.000 0.435 69 D N -0.446 119.963 120.400 0.014 0.000 2.123 69 D HA -0.238 4.409 4.640 0.012 0.000 0.196 69 D C 1.860 178.208 176.300 0.079 0.000 0.992 69 D CA 1.280 55.366 54.000 0.142 0.000 0.833 69 D CB -0.204 40.834 40.800 0.396 0.000 0.954 69 D HN 0.205 nan 8.370 nan 0.000 0.455 70 F N 1.532 121.278 119.950 -0.340 0.000 2.146 70 F HA -0.081 4.458 4.527 0.019 0.000 0.298 70 F C 2.298 177.753 175.800 -0.576 0.000 1.096 70 F CA 1.344 58.781 58.000 -0.937 0.000 1.275 70 F CB -0.103 37.875 39.000 -1.704 0.000 1.008 70 F HN -0.113 nan 8.300 nan 0.000 0.480 71 E N -0.209 119.766 120.200 -0.375 0.000 2.085 71 E HA -0.285 4.072 4.350 0.012 0.000 0.194 71 E C 2.139 178.582 176.600 -0.261 0.000 0.994 71 E CA 1.675 57.893 56.400 -0.303 0.000 0.801 71 E CB -0.154 29.463 29.700 -0.139 0.000 0.743 71 E HN 0.599 nan 8.360 nan 0.000 0.453 72 Q N -0.274 119.423 119.800 -0.172 0.000 2.119 72 Q HA -0.126 4.221 4.340 0.012 0.000 0.201 72 Q C 2.180 178.096 176.000 -0.139 0.000 0.972 72 Q CA 1.241 56.982 55.803 -0.104 0.000 0.847 72 Q CB -0.107 28.611 28.738 -0.032 0.000 0.903 72 Q HN 0.321 nan 8.270 nan 0.000 0.433 73 A N 0.968 123.668 122.820 -0.200 0.000 1.902 73 A HA -0.153 4.174 4.320 0.012 0.000 0.217 73 A C 2.072 179.470 177.584 -0.311 0.000 1.181 73 A CA 1.006 52.924 52.037 -0.199 0.000 0.623 73 A CB -0.679 18.238 19.000 -0.139 0.000 0.818 73 A HN 0.284 nan 8.150 nan 0.000 0.443 74 L N -0.911 120.001 121.223 -0.519 0.000 2.042 74 L HA -0.282 4.065 4.340 0.012 0.000 0.210 74 L C 2.834 179.578 176.870 -0.211 0.000 1.076 74 L CA 1.771 56.363 54.840 -0.413 0.000 0.749 74 L CB -0.543 41.233 42.059 -0.472 0.000 0.893 74 L HN 0.499 nan 8.230 nan 0.000 0.432 75 Q N -0.763 118.934 119.800 -0.171 0.000 2.297 75 Q HA -0.142 4.205 4.340 0.012 0.000 0.204 75 Q C 2.365 178.323 176.000 -0.069 0.000 0.962 75 Q CA 1.415 57.162 55.803 -0.093 0.000 0.879 75 Q CB -0.011 28.686 28.738 -0.069 0.000 0.947 75 Q HN 0.592 nan 8.270 nan 0.000 0.462 76 S N -0.668 114.986 115.700 -0.076 0.000 2.423 76 S HA -0.083 4.394 4.470 0.012 0.000 0.231 76 S C 1.894 176.468 174.600 -0.043 0.000 1.014 76 S CA 0.965 59.137 58.200 -0.046 0.000 0.965 76 S CB -0.177 63.001 63.200 -0.036 0.000 0.785 76 S HN 0.146 nan 8.310 nan 0.000 0.495 77 V N 1.149 121.026 119.914 -0.061 0.000 2.446 77 V HA 0.177 4.304 4.120 0.012 0.000 0.244 77 V C 0.574 176.644 176.094 -0.040 0.000 1.039 77 V CA 1.341 63.613 62.300 -0.047 0.000 1.045 77 V CB -0.440 31.348 31.823 -0.059 0.000 0.681 77 V HN 0.551 nan 8.190 nan 0.000 0.459 78 D N -0.928 119.442 120.400 -0.049 0.000 2.478 78 D HA 0.166 4.813 4.640 0.012 0.000 0.240 78 D C 0.899 177.179 176.300 -0.033 0.000 1.364 78 D CA 0.453 54.433 54.000 -0.034 0.000 0.987 78 D CB 1.812 42.595 40.800 -0.028 0.000 1.328 78 D HN 0.148 nan 8.370 nan 0.000 0.584 79 S N 1.480 117.165 115.700 -0.025 0.000 2.507 79 S HA -0.150 4.327 4.470 0.012 0.000 0.235 79 S C 1.673 176.265 174.600 -0.014 0.000 0.988 79 S CA 1.111 59.298 58.200 -0.022 0.000 0.944 79 S CB -0.225 62.966 63.200 -0.015 0.000 0.762 79 S HN 0.366 nan 8.310 nan 0.000 0.526 80 S N 0.437 116.131 115.700 -0.010 0.000 2.496 80 S HA 0.177 4.654 4.470 0.012 0.000 0.224 80 S C 0.560 175.163 174.600 0.005 0.000 0.996 80 S CA -0.214 57.984 58.200 -0.003 0.000 0.927 80 S CB -0.517 62.680 63.200 -0.004 0.000 0.774 80 S HN 0.301 nan 8.310 nan 0.000 0.524 81 V N 3.217 123.135 119.914 0.007 0.000 2.583 81 V HA 0.510 4.637 4.120 0.012 0.000 0.287 81 V C 0.638 176.750 176.094 0.031 0.000 1.051 81 V CA 0.074 62.398 62.300 0.041 0.000 1.010 81 V CB 1.055 32.909 31.823 0.052 0.000 0.988 81 V HN 0.699 nan 8.190 nan 0.000 0.478 82 T N 2.364 116.950 114.554 0.053 0.000 2.916 82 T HA 0.669 5.026 4.350 0.012 0.000 0.292 82 T C -0.607 174.136 174.700 0.073 0.000 1.064 82 T CA -0.913 61.204 62.100 0.028 0.000 1.011 82 T CB 1.261 70.130 68.868 0.001 0.000 1.152 82 T HN 0.301 nan 8.240 nan 0.000 0.510 83 L N 2.878 124.136 121.223 0.058 0.000 2.418 83 L HA 0.345 4.692 4.340 0.012 0.000 0.274 83 L C -1.887 175.019 176.870 0.060 0.000 1.135 83 L CA -1.781 53.132 54.840 0.121 0.000 0.870 83 L CB 0.392 42.550 42.059 0.165 0.000 1.154 83 L HN 0.524 nan 8.230 nan 0.000 0.462 84 P HA 0.219 nan 4.420 nan 0.000 0.278 84 P C -1.518 175.852 177.300 0.117 0.000 1.266 84 P CA -0.312 62.764 63.100 -0.039 0.000 0.807 84 P CB 0.709 32.302 31.700 -0.178 0.000 1.094 85 Y N -2.560 117.805 120.300 0.108 0.000 2.524 85 Y HA 0.687 5.242 4.550 0.008 0.000 0.344 85 Y C -1.241 174.727 175.900 0.113 0.000 1.012 85 Y CA -1.500 56.697 58.100 0.160 0.000 1.068 85 Y CB 1.033 39.629 38.460 0.227 0.000 1.249 85 Y HN 0.374 nan 8.280 nan 0.000 0.468 86 W N 5.238 126.571 121.300 0.055 0.000 2.278 86 W HA 0.363 5.028 4.660 0.009 0.000 0.317 86 W C -0.964 175.230 176.519 -0.541 0.000 1.030 86 W CA -1.650 55.584 57.345 -0.184 0.000 1.334 86 W CB 0.995 30.400 29.460 -0.091 0.000 1.215 86 W HN 0.697 nan 8.180 nan 0.000 0.405 87 D N 6.602 126.582 120.400 -0.701 0.000 2.416 87 D HA -0.015 4.632 4.640 0.012 0.000 0.240 87 D C 1.267 176.913 176.300 -1.089 0.000 1.250 87 D CA -0.330 52.742 54.000 -1.547 0.000 0.967 87 D CB 0.087 40.333 40.800 -0.923 0.000 1.059 87 D HN 0.651 nan 8.370 nan 0.000 0.512 88 W N 2.710 123.314 121.300 -1.161 0.000 2.937 88 W HA -0.059 4.608 4.660 0.012 0.000 0.245 88 W C 1.352 177.545 176.519 -0.543 0.000 1.306 88 W CA 0.292 56.969 57.345 -1.114 0.000 1.470 88 W CB -1.150 27.319 29.460 -1.651 0.000 1.132 88 W HN 0.390 nan 8.180 nan 0.000 0.675 89 S N 1.255 116.832 115.700 -0.204 0.000 2.406 89 S HA 0.055 4.532 4.470 0.012 0.000 0.228 89 S C 2.018 176.577 174.600 -0.068 0.000 1.020 89 S CA 1.144 59.326 58.200 -0.030 0.000 0.965 89 S CB -0.434 62.760 63.200 -0.011 0.000 0.798 89 S HN 0.183 nan 8.310 nan 0.000 0.488 90 A N 1.683 124.426 122.820 -0.129 0.000 1.909 90 A HA 0.235 4.562 4.320 0.012 0.000 0.209 90 A C 0.902 178.490 177.584 0.007 0.000 1.247 90 A CA 0.476 52.478 52.037 -0.059 0.000 0.660 90 A CB -0.143 18.806 19.000 -0.085 0.000 0.910 90 A HN 0.477 nan 8.150 nan 0.000 0.465 91 D N 0.937 121.365 120.400 0.046 0.000 2.563 91 D HA 0.177 4.824 4.640 0.012 0.000 0.222 91 D C 0.573 177.065 176.300 0.320 0.000 1.145 91 D CA -0.030 54.087 54.000 0.196 0.000 1.001 91 D CB 0.242 41.193 40.800 0.251 0.000 1.049 91 D HN 0.601 nan 8.370 nan 0.000 0.515 92 R N -0.666 119.942 120.500 0.179 0.000 2.472 92 R HA 0.083 4.430 4.340 0.012 0.000 0.279 92 R C 0.387 176.793 176.300 0.178 0.000 0.953 92 R CA -0.241 55.911 56.100 0.087 0.000 1.088 92 R CB 0.080 30.374 30.300 -0.011 0.000 1.197 92 R HN 0.088 nan 8.270 nan 0.000 0.536 93 T N -3.092 111.636 114.554 0.289 0.000 2.950 93 T HA 0.291 4.648 4.350 0.012 0.000 0.288 93 T C 1.174 176.123 174.700 0.416 0.000 1.035 93 T CA -0.841 61.455 62.100 0.327 0.000 1.028 93 T CB 2.039 71.033 68.868 0.209 0.000 1.109 93 T HN -0.157 nan 8.240 nan 0.000 0.514 94 V N 0.860 120.944 119.914 0.284 0.000 3.026 94 V HA -0.058 4.069 4.120 0.012 0.000 0.265 94 V C 2.561 178.786 176.094 0.218 0.000 1.121 94 V CA 1.426 63.802 62.300 0.125 0.000 1.142 94 V CB -1.153 30.646 31.823 -0.040 0.000 0.730 94 V HN 0.806 nan 8.190 nan 0.000 0.503 95 R N 0.033 120.660 120.500 0.213 0.000 2.297 95 R HA 0.289 4.636 4.340 0.012 0.000 0.197 95 R C 1.106 177.516 176.300 0.184 0.000 0.943 95 R CA 0.343 56.544 56.100 0.168 0.000 1.038 95 R CB -0.005 30.366 30.300 0.119 0.000 0.957 95 R HN 0.492 nan 8.270 nan 0.000 0.484 96 A N 0.699 123.678 122.820 0.264 0.000 2.498 96 A HA 0.017 4.344 4.320 0.012 0.000 0.239 96 A C 1.295 178.930 177.584 0.085 0.000 1.068 96 A CA 0.370 52.506 52.037 0.164 0.000 0.766 96 A CB 0.383 19.477 19.000 0.157 0.000 1.003 96 A HN 0.420 nan 8.150 nan 0.000 0.497 97 S N 2.172 117.890 115.700 0.030 0.000 2.465 97 S HA -0.182 4.295 4.470 0.012 0.000 0.241 97 S C 1.637 176.207 174.600 -0.050 0.000 1.000 97 S CA 1.230 59.450 58.200 0.034 0.000 0.964 97 S CB -0.595 62.638 63.200 0.056 0.000 0.763 97 S HN 0.910 nan 8.310 nan 0.000 0.512 98 L N 0.570 121.592 121.223 -0.334 0.000 2.051 98 L HA -0.020 4.327 4.340 0.012 0.000 0.214 98 L C 1.560 177.957 176.870 -0.788 0.000 1.076 98 L CA 1.506 55.808 54.840 -0.896 0.000 0.758 98 L CB -0.992 40.174 42.059 -1.489 0.000 0.890 98 L HN 0.578 nan 8.230 nan 0.000 0.433 99 W N -0.698 120.490 121.300 -0.187 0.000 3.223 99 W HA 0.560 5.229 4.660 0.015 0.000 0.389 99 W C 0.919 177.424 176.519 -0.024 0.000 1.118 99 W CA -0.272 57.004 57.345 -0.115 0.000 1.902 99 W CB -0.437 28.970 29.460 -0.088 0.000 1.094 99 W HN 0.108 nan 8.180 nan 0.000 0.666 100 A N 1.415 124.327 122.820 0.153 0.000 2.332 100 A HA 0.273 4.600 4.320 0.012 0.000 0.258 100 A C -1.308 176.360 177.584 0.140 0.000 1.087 100 A CA -0.981 51.140 52.037 0.141 0.000 0.802 100 A CB 0.253 19.324 19.000 0.119 0.000 1.042 100 A HN -0.043 nan 8.150 nan 0.000 0.489 101 P HA -0.087 nan 4.420 nan 0.000 0.226 101 P C 0.327 177.666 177.300 0.066 0.000 1.153 101 P CA 1.313 64.459 63.100 0.076 0.000 0.777 101 P CB 0.022 31.749 31.700 0.045 0.000 0.794 102 D N -2.708 117.741 120.400 0.082 0.000 2.340 102 D HA -0.034 4.613 4.640 0.012 0.000 0.220 102 D C 0.949 177.325 176.300 0.127 0.000 1.039 102 D CA 0.156 54.191 54.000 0.059 0.000 0.866 102 D CB -0.364 40.450 40.800 0.023 0.000 0.913 102 D HN 0.088 nan 8.370 nan 0.000 0.523 103 F N 0.174 120.136 119.950 0.019 0.000 1.963 103 F HA 0.370 4.903 4.527 0.010 0.000 0.218 103 F C 0.987 176.882 175.800 0.159 0.000 1.249 103 F CA -0.315 57.720 58.000 0.058 0.000 1.294 103 F CB -0.248 38.735 39.000 -0.028 0.000 1.877 103 F HN -0.218 nan 8.300 nan 0.000 0.210 104 L N 0.455 121.830 121.223 0.254 0.000 2.640 104 L HA 0.433 4.780 4.340 0.012 0.000 0.230 104 L C 0.572 177.626 176.870 0.306 0.000 1.123 104 L CA 0.403 55.401 54.840 0.264 0.000 0.900 104 L CB -0.396 41.582 42.059 -0.135 0.000 1.146 104 L HN 0.547 nan 8.230 nan 0.000 0.484 105 G N -0.001 108.940 108.800 0.235 0.000 2.781 105 G HA2 -0.079 3.888 3.960 0.012 0.000 0.683 105 G HA3 -0.079 3.888 3.960 0.012 0.000 0.683 105 G C 0.034 175.104 174.900 0.283 0.000 1.390 105 G CA -0.571 44.656 45.100 0.211 0.000 0.850 105 G HN 0.340 nan 8.290 nan 0.000 0.557 106 G N -1.246 107.659 108.800 0.175 0.000 2.641 106 G HA2 0.749 4.716 3.960 0.012 0.000 0.239 106 G HA3 0.749 4.716 3.960 0.012 0.000 0.239 106 G C 0.678 175.540 174.900 -0.063 0.000 1.402 106 G CA 0.883 46.040 45.100 0.096 0.000 1.046 106 G HN 1.450 nan 8.290 nan 0.000 0.565 107 T N -1.322 113.115 114.554 -0.196 0.000 2.766 107 T HA 0.482 4.839 4.350 0.012 0.000 0.295 107 T C 0.911 175.538 174.700 -0.123 0.000 1.024 107 T CA 0.377 62.325 62.100 -0.254 0.000 1.018 107 T CB 0.236 68.914 68.868 -0.317 0.000 1.002 107 T HN 0.697 nan 8.240 nan 0.000 0.532 108 G N 1.290 110.026 108.800 -0.107 0.000 2.476 108 G HA2 0.493 4.460 3.960 0.012 0.000 0.286 108 G HA3 0.493 4.460 3.960 0.012 0.000 0.286 108 G C -0.142 174.729 174.900 -0.048 0.000 1.177 108 G CA -0.872 44.205 45.100 -0.038 0.000 0.870 108 G HN 0.998 nan 8.290 nan 0.000 0.528 109 R N -0.243 120.242 120.500 -0.025 0.000 2.738 109 R HA 0.201 4.548 4.340 0.012 0.000 0.268 109 R C 1.643 177.925 176.300 -0.030 0.000 1.062 109 R CA 0.332 56.412 56.100 -0.032 0.000 1.158 109 R CB 0.423 30.705 30.300 -0.030 0.000 1.046 109 R HN 0.512 nan 8.270 nan 0.000 0.493 110 S N 0.873 116.552 115.700 -0.035 0.000 2.372 110 S HA -0.289 4.188 4.470 0.012 0.000 0.227 110 S C 1.931 176.519 174.600 -0.020 0.000 1.044 110 S CA 1.855 60.035 58.200 -0.033 0.000 1.050 110 S CB -1.215 61.966 63.200 -0.031 0.000 0.901 110 S HN 0.882 nan 8.310 nan 0.000 0.447 111 T N 1.113 115.658 114.554 -0.016 0.000 2.701 111 T HA -0.103 4.254 4.350 0.012 0.000 0.263 111 T C 1.220 175.928 174.700 0.014 0.000 1.040 111 T CA 1.421 63.517 62.100 -0.007 0.000 1.147 111 T CB -0.649 68.210 68.868 -0.015 0.000 0.865 111 T HN 0.686 nan 8.240 nan 0.000 0.426 112 D N -0.236 120.181 120.400 0.028 0.000 2.540 112 D HA 0.288 4.935 4.640 0.012 0.000 0.229 112 D C 1.389 177.785 176.300 0.160 0.000 1.250 112 D CA 0.150 54.208 54.000 0.097 0.000 0.817 112 D CB -0.480 40.382 40.800 0.103 0.000 1.060 112 D HN 0.641 nan 8.370 nan 0.000 0.508 113 G N 1.448 110.299 108.800 0.084 0.000 2.180 113 G HA2 -0.401 3.566 3.960 0.012 0.000 0.263 113 G HA3 -0.401 3.566 3.960 0.012 0.000 0.263 113 G C 0.327 175.309 174.900 0.136 0.000 0.989 113 G CA 0.280 45.425 45.100 0.076 0.000 0.692 113 G HN 0.592 nan 8.290 nan 0.000 0.526 114 R N 0.151 120.742 120.500 0.150 0.000 2.489 114 R HA 0.380 4.727 4.340 0.012 0.000 0.287 114 R C 0.573 176.927 176.300 0.089 0.000 1.053 114 R CA -0.385 55.812 56.100 0.163 0.000 1.036 114 R CB 0.429 30.668 30.300 -0.101 0.000 0.966 114 R HN 0.059 nan 8.270 nan 0.000 0.432 115 V N 6.955 126.950 119.914 0.134 0.000 2.521 115 V HA -0.025 4.103 4.120 0.012 0.000 0.286 115 V C 1.039 177.178 176.094 0.075 0.000 1.034 115 V CA 0.351 62.707 62.300 0.094 0.000 1.045 115 V CB 1.363 33.263 31.823 0.128 0.000 0.974 115 V HN 0.864 nan 8.190 nan 0.000 0.480 116 M N 3.105 122.731 119.600 0.043 0.000 2.308 116 M HA 0.266 4.753 4.480 0.012 0.000 0.269 116 M C 0.114 176.431 176.300 0.029 0.000 1.040 116 M CA 0.018 55.333 55.300 0.025 0.000 1.024 116 M CB -0.284 32.317 32.600 0.003 0.000 1.465 116 M HN 0.892 nan 8.290 nan 0.000 0.517 117 D N -1.055 119.371 120.400 0.043 0.000 2.652 117 D HA 0.644 5.291 4.640 0.012 0.000 0.285 117 D C 0.273 176.600 176.300 0.046 0.000 1.173 117 D CA -0.121 53.901 54.000 0.036 0.000 0.981 117 D CB 0.929 41.750 40.800 0.035 0.000 1.440 117 D HN 0.146 nan 8.370 nan 0.000 0.485 118 G N -0.622 108.191 108.800 0.022 0.000 2.795 118 G HA2 -0.094 3.873 3.960 0.012 0.000 0.664 118 G HA3 -0.094 3.873 3.960 0.012 0.000 0.664 118 G C -2.248 172.572 174.900 -0.133 0.000 1.381 118 G CA -0.289 44.808 45.100 -0.006 0.000 0.853 118 G HN 0.552 nan 8.290 nan 0.000 0.545 119 P HA 0.167 nan 4.420 nan 0.000 0.233 119 P C 1.111 177.948 177.300 -0.770 0.000 1.167 119 P CA 1.048 63.777 63.100 -0.619 0.000 0.770 119 P CB -0.031 31.109 31.700 -0.933 0.000 0.837 120 F N -1.014 118.838 119.950 -0.164 0.000 2.678 120 F HA 0.392 4.925 4.527 0.010 0.000 0.305 120 F C 1.328 177.106 175.800 -0.036 0.000 1.090 120 F CA -0.738 57.073 58.000 -0.316 0.000 1.272 120 F CB -0.340 38.190 39.000 -0.783 0.000 1.060 120 F HN -0.218 nan 8.300 nan 0.000 0.576 121 A N 0.753 123.636 122.820 0.104 0.000 2.498 121 A HA 0.462 4.790 4.320 0.012 0.000 0.239 121 A C 1.615 179.306 177.584 0.179 0.000 1.068 121 A CA 0.459 52.579 52.037 0.139 0.000 0.766 121 A CB 0.284 19.329 19.000 0.075 0.000 1.003 121 A HN 0.404 nan 8.150 nan 0.000 0.497 122 A N 1.895 124.838 122.820 0.206 0.000 1.972 122 A HA -0.088 4.239 4.320 0.012 0.000 0.219 122 A C 2.371 180.033 177.584 0.131 0.000 1.169 122 A CA 2.262 54.427 52.037 0.213 0.000 0.635 122 A CB -1.069 18.072 19.000 0.234 0.000 0.810 122 A HN 1.736 nan 8.150 nan 0.000 0.446 123 S N 0.117 115.867 115.700 0.082 0.000 2.442 123 S HA -0.184 4.293 4.470 0.012 0.000 0.236 123 S C 1.832 176.461 174.600 0.049 0.000 1.007 123 S CA 1.884 60.113 58.200 0.048 0.000 0.965 123 S CB -1.473 61.741 63.200 0.024 0.000 0.773 123 S HN 0.839 nan 8.310 nan 0.000 0.504 124 T N -1.974 112.615 114.554 0.058 0.000 2.962 124 T HA 0.266 4.623 4.350 0.012 0.000 0.270 124 T C 1.864 176.598 174.700 0.058 0.000 1.088 124 T CA 1.133 63.258 62.100 0.042 0.000 1.127 124 T CB -1.099 67.784 68.868 0.025 0.000 0.883 124 T HN 1.281 nan 8.240 nan 0.000 0.493 125 G N 1.531 110.381 108.800 0.084 0.000 2.184 125 G HA2 -0.285 3.682 3.960 0.012 0.000 0.264 125 G HA3 -0.285 3.682 3.960 0.012 0.000 0.264 125 G C 0.747 175.710 174.900 0.105 0.000 0.975 125 G CA 0.321 45.471 45.100 0.084 0.000 0.642 125 G HN 0.558 nan 8.290 nan 0.000 0.536 126 N N -0.923 117.864 118.700 0.146 0.000 2.205 126 N HA 0.160 4.907 4.740 0.012 0.000 0.201 126 N C 0.061 175.781 175.510 0.350 0.000 1.128 126 N CA 0.114 53.274 53.050 0.183 0.000 0.867 126 N CB 0.168 38.737 38.487 0.136 0.000 0.996 126 N HN 0.649 nan 8.380 nan 0.000 0.503 127 W N 3.517 124.862 121.300 0.075 0.000 1.485 127 W HA 0.269 4.934 4.660 0.008 0.000 0.305 127 W C -2.896 173.685 176.519 0.103 0.000 0.879 127 W CA -1.162 56.248 57.345 0.108 0.000 1.822 127 W CB 1.255 30.833 29.460 0.196 0.000 1.990 127 W HN -0.150 nan 8.180 nan 0.000 0.441 128 P HA 0.106 nan 4.420 nan 0.000 0.271 128 P C -0.123 177.082 177.300 -0.158 0.000 1.216 128 P CA 0.225 63.305 63.100 -0.033 0.000 0.771 128 P CB 1.631 33.316 31.700 -0.025 0.000 0.864 129 I N 4.130 124.669 120.570 -0.052 0.000 2.291 129 I HA 0.110 4.287 4.170 0.012 0.000 0.292 129 I C 1.269 177.361 176.117 -0.042 0.000 1.064 129 I CA -0.039 61.219 61.300 -0.069 0.000 1.269 129 I CB -0.086 37.907 38.000 -0.013 0.000 1.418 129 I HN 0.332 nan 8.210 nan 0.000 0.485 130 N N 4.272 122.942 118.700 -0.049 0.000 2.499 130 N HA 0.037 4.784 4.740 0.012 0.000 0.182 130 N C 0.409 175.921 175.510 0.003 0.000 1.034 130 N CA 0.593 53.632 53.050 -0.019 0.000 0.882 130 N CB 0.691 39.167 38.487 -0.019 0.000 1.125 130 N HN 0.289 nan 8.380 nan 0.000 0.436 131 V N 4.203 124.127 119.914 0.016 0.000 2.353 131 V HA 0.343 4.470 4.120 0.012 0.000 0.264 131 V C 0.270 176.383 176.094 0.032 0.000 1.049 131 V CA -0.371 61.950 62.300 0.035 0.000 0.896 131 V CB 0.231 32.093 31.823 0.065 0.000 1.025 131 V HN 0.304 nan 8.190 nan 0.000 0.475 132 R N 3.020 123.531 120.500 0.019 0.000 2.716 132 R HA 0.629 4.976 4.340 0.012 0.000 0.271 132 R C -1.241 175.062 176.300 0.005 0.000 1.028 132 R CA -0.823 55.283 56.100 0.010 0.000 0.883 132 R CB 1.851 32.146 30.300 -0.009 0.000 1.250 132 R HN 0.089 nan 8.270 nan 0.000 0.465 133 V N -0.043 119.871 119.914 -0.000 0.000 3.578 133 V HA 0.110 4.237 4.120 0.012 0.000 0.290 133 V C -0.322 175.765 176.094 -0.011 0.000 1.376 133 V CA 1.021 63.319 62.300 -0.003 0.000 1.083 133 V CB -0.846 30.977 31.823 0.000 0.000 0.911 133 V HN 0.888 nan 8.190 nan 0.000 0.433 134 D N -2.246 118.142 120.400 -0.019 0.000 2.752 134 D HA 0.220 4.867 4.640 0.012 0.000 0.313 134 D C 1.108 177.393 176.300 -0.025 0.000 1.225 134 D CA 0.228 54.216 54.000 -0.021 0.000 0.976 134 D CB 0.892 41.676 40.800 -0.026 0.000 1.443 134 D HN -0.137 nan 8.370 nan 0.000 0.515 135 S N -1.235 114.455 115.700 -0.018 0.000 2.481 135 S HA -0.025 4.452 4.470 0.012 0.000 0.231 135 S C 0.583 175.169 174.600 -0.024 0.000 0.996 135 S CA -0.044 58.153 58.200 -0.006 0.000 0.942 135 S CB -0.471 62.737 63.200 0.014 0.000 0.768 135 S HN 0.404 nan 8.310 nan 0.000 0.520 136 R N 1.829 122.277 120.500 -0.087 0.000 2.389 136 R HA 0.283 4.630 4.340 0.012 0.000 0.295 136 R C 0.791 176.954 176.300 -0.230 0.000 1.075 136 R CA 0.623 56.598 56.100 -0.209 0.000 1.005 136 R CB 0.571 30.575 30.300 -0.493 0.000 0.987 136 R HN 0.462 nan 8.270 nan 0.000 0.452 137 T N -1.034 113.463 114.554 -0.095 0.000 3.174 137 T HA 0.152 4.509 4.350 0.012 0.000 0.269 137 T C -0.252 174.503 174.700 0.092 0.000 1.017 137 T CA -0.509 61.593 62.100 0.003 0.000 0.899 137 T CB -0.258 68.656 68.868 0.077 0.000 1.077 137 T HN 0.551 nan 8.240 nan 0.000 0.552 138 Y N -0.337 120.015 120.300 0.088 0.000 2.468 138 Y HA 0.780 5.336 4.550 0.012 0.000 0.342 138 Y C -0.268 175.725 175.900 0.156 0.000 1.021 138 Y CA -2.608 55.567 58.100 0.125 0.000 1.079 138 Y CB 0.674 39.193 38.460 0.098 0.000 1.226 138 Y HN -0.043 nan 8.280 nan 0.000 0.460 139 L N 4.078 125.519 121.223 0.364 0.000 2.499 139 L HA 0.326 4.673 4.340 0.012 0.000 0.273 139 L C -0.481 176.544 176.870 0.258 0.000 1.195 139 L CA 0.311 55.335 54.840 0.307 0.000 0.882 139 L CB 0.089 42.373 42.059 0.376 0.000 1.133 139 L HN 0.837 nan 8.230 nan 0.000 0.483 140 R N 4.897 125.490 120.500 0.155 0.000 2.807 140 R HA 0.790 5.137 4.340 0.012 0.000 0.276 140 R C -0.978 175.361 176.300 0.065 0.000 0.979 140 R CA -0.965 55.210 56.100 0.124 0.000 0.928 140 R CB 2.032 32.374 30.300 0.070 0.000 1.191 140 R HN 0.622 nan 8.270 nan 0.000 0.471 141 R N -0.093 120.413 120.500 0.011 0.000 2.680 141 R HA 0.331 4.678 4.340 0.012 0.000 0.269 141 R C -1.308 174.903 176.300 -0.147 0.000 1.026 141 R CA -0.730 55.322 56.100 -0.080 0.000 0.889 141 R CB 2.405 32.621 30.300 -0.141 0.000 1.241 141 R HN 0.492 nan 8.270 nan 0.000 0.463 142 S N 2.715 118.280 115.700 -0.225 0.000 2.216 142 S HA 0.310 4.787 4.470 0.012 0.000 0.156 142 S C -0.564 173.744 174.600 -0.486 0.000 1.665 142 S CA -0.632 57.399 58.200 -0.282 0.000 1.262 142 S CB 0.156 63.237 63.200 -0.197 0.000 1.207 142 S HN 0.439 nan 8.310 nan 0.000 0.427 143 L N 3.088 123.914 121.223 -0.662 0.000 2.615 143 L HA 0.248 4.595 4.340 0.012 0.000 0.271 143 L C 1.605 177.728 176.870 -1.246 0.000 1.183 143 L CA 0.820 54.947 54.840 -1.188 0.000 0.933 143 L CB -0.170 41.169 42.059 -1.199 0.000 1.199 143 L HN 0.904 nan 8.230 nan 0.000 0.487 144 G N 2.701 110.412 108.800 -1.814 0.000 2.162 144 G HA2 -0.280 3.687 3.960 0.012 0.000 0.260 144 G HA3 -0.280 3.687 3.960 0.012 0.000 0.260 144 G C 0.906 175.518 174.900 -0.479 0.000 0.976 144 G CA 0.345 44.793 45.100 -1.087 0.000 0.655 144 G HN 0.887 nan 8.290 nan 0.000 0.533 145 G N -0.277 108.264 108.800 -0.431 0.000 2.394 145 G HA2 0.153 4.120 3.960 0.012 0.000 0.215 145 G HA3 0.153 4.120 3.960 0.012 0.000 0.215 145 G C 1.696 176.503 174.900 -0.154 0.000 1.165 145 G CA 1.871 46.829 45.100 -0.238 0.000 0.784 145 G HN 0.729 nan 8.290 nan 0.000 0.535 146 S N -1.486 114.130 115.700 -0.141 0.000 2.517 146 S HA 0.418 4.896 4.470 0.012 0.000 0.214 146 S C -0.161 174.415 174.600 -0.041 0.000 0.991 146 S CA -0.097 58.058 58.200 -0.076 0.000 0.906 146 S CB 0.773 63.936 63.200 -0.062 0.000 0.789 146 S HN 0.144 nan 8.310 nan 0.000 0.513 147 V N 0.321 120.219 119.914 -0.027 0.000 2.891 147 V HA 0.664 4.791 4.120 0.012 0.000 0.304 147 V C 0.191 176.352 176.094 0.111 0.000 1.171 147 V CA -0.402 61.923 62.300 0.042 0.000 0.943 147 V CB 1.722 33.582 31.823 0.061 0.000 1.037 147 V HN 0.092 nan 8.190 nan 0.000 0.427 148 A N 4.503 127.387 122.820 0.107 0.000 1.930 148 A HA 0.301 4.628 4.320 0.012 0.000 0.215 148 A C 0.678 178.426 177.584 0.274 0.000 1.176 148 A CA 0.907 53.025 52.037 0.135 0.000 0.632 148 A CB 0.015 19.061 19.000 0.075 0.000 0.819 148 A HN 0.741 nan 8.150 nan 0.000 0.445 149 E N -0.705 119.624 120.200 0.215 0.000 2.272 149 E HA 0.522 4.879 4.350 0.012 0.000 0.269 149 E C -1.185 175.361 176.600 -0.089 0.000 0.877 149 E CA -0.559 55.904 56.400 0.106 0.000 0.755 149 E CB 1.669 31.391 29.700 0.037 0.000 1.192 149 E HN 0.284 nan 8.360 nan 0.000 0.422 150 L N 2.688 123.689 121.223 -0.370 0.000 2.464 150 L HA 0.222 4.569 4.340 0.012 0.000 0.264 150 L C -1.976 174.733 176.870 -0.269 0.000 1.199 150 L CA -1.526 52.986 54.840 -0.548 0.000 0.818 150 L CB -0.005 41.606 42.059 -0.746 0.000 1.102 150 L HN 0.163 nan 8.230 nan 0.000 0.473 151 P HA 0.012 nan 4.420 nan 0.000 0.268 151 P C -0.667 176.659 177.300 0.044 0.000 1.208 151 P CA -0.150 62.910 63.100 -0.066 0.000 0.777 151 P CB 0.401 32.096 31.700 -0.008 0.000 0.875 152 T N -0.929 113.657 114.554 0.053 0.000 2.912 152 T HA 0.356 4.713 4.350 0.012 0.000 0.280 152 T C 1.193 175.945 174.700 0.087 0.000 0.989 152 T CA -0.622 61.513 62.100 0.059 0.000 0.995 152 T CB 1.092 69.982 68.868 0.037 0.000 1.077 152 T HN 0.148 nan 8.240 nan 0.000 0.531 153 R N 0.760 121.297 120.500 0.061 0.000 2.105 153 R HA -0.012 4.335 4.340 0.012 0.000 0.239 153 R C 2.443 178.783 176.300 0.067 0.000 1.135 153 R CA 1.981 58.118 56.100 0.061 0.000 0.967 153 R CB -1.264 29.057 30.300 0.034 0.000 0.861 153 R HN 0.828 nan 8.270 nan 0.000 0.442 154 A N 0.356 123.210 122.820 0.056 0.000 1.930 154 A HA -0.150 4.177 4.320 0.012 0.000 0.217 154 A C 1.923 179.549 177.584 0.070 0.000 1.175 154 A CA 1.636 53.707 52.037 0.055 0.000 0.627 154 A CB -0.428 18.598 19.000 0.043 0.000 0.815 154 A HN 0.546 nan 8.150 nan 0.000 0.443 155 E N -0.353 119.892 120.200 0.076 0.000 2.077 155 E HA -0.117 4.240 4.350 0.012 0.000 0.193 155 E C 1.960 178.633 176.600 0.122 0.000 0.989 155 E CA 1.223 57.676 56.400 0.088 0.000 0.800 155 E CB -0.296 29.448 29.700 0.073 0.000 0.746 155 E HN 0.378 nan 8.360 nan 0.000 0.452 156 V N 1.996 121.998 119.914 0.146 0.000 2.287 156 V HA -0.257 3.870 4.120 0.012 0.000 0.248 156 V C 2.227 178.413 176.094 0.152 0.000 1.053 156 V CA 1.784 64.189 62.300 0.176 0.000 1.027 156 V CB -0.447 31.480 31.823 0.173 0.000 0.646 156 V HN 0.239 nan 8.190 nan 0.000 0.447 157 E N 0.614 120.883 120.200 0.115 0.000 2.118 157 E HA -0.202 4.155 4.350 0.012 0.000 0.195 157 E C 2.503 179.174 176.600 0.119 0.000 0.992 157 E CA 1.743 58.205 56.400 0.103 0.000 0.804 157 E CB -0.423 29.319 29.700 0.070 0.000 0.741 157 E HN 0.772 nan 8.360 nan 0.000 0.458 158 S N 0.528 116.294 115.700 0.110 0.000 2.382 158 S HA -0.108 4.369 4.470 0.012 0.000 0.228 158 S C 2.254 176.932 174.600 0.130 0.000 1.027 158 S CA 1.273 59.534 58.200 0.102 0.000 0.991 158 S CB -0.499 62.751 63.200 0.083 0.000 0.823 158 S HN 0.058 nan 8.310 nan 0.000 0.469 159 V N 1.946 121.964 119.914 0.174 0.000 2.379 159 V HA 0.002 4.129 4.120 0.012 0.000 0.245 159 V C 2.528 178.860 176.094 0.395 0.000 1.044 159 V CA 1.507 63.953 62.300 0.243 0.000 1.036 159 V CB -0.791 31.179 31.823 0.245 0.000 0.664 159 V HN 0.470 nan 8.190 nan 0.000 0.453 160 L N 0.292 121.733 121.223 0.363 0.000 2.265 160 L HA -0.113 4.234 4.340 0.012 0.000 0.215 160 L C 2.474 179.586 176.870 0.402 0.000 1.117 160 L CA 1.233 56.310 54.840 0.395 0.000 0.782 160 L CB -0.596 41.607 42.059 0.240 0.000 0.914 160 L HN 0.369 nan 8.230 nan 0.000 0.441 161 A N -0.190 122.804 122.820 0.289 0.000 2.167 161 A HA 0.100 4.427 4.320 0.012 0.000 0.214 161 A C 1.114 178.866 177.584 0.281 0.000 1.151 161 A CA 0.067 52.265 52.037 0.269 0.000 0.735 161 A CB -0.459 18.630 19.000 0.148 0.000 0.802 161 A HN 0.285 nan 8.150 nan 0.000 0.467 162 I N 0.695 121.416 120.570 0.252 0.000 2.452 162 I HA 0.036 4.213 4.170 0.012 0.000 0.287 162 I C 1.158 177.292 176.117 0.028 0.000 1.079 162 I CA -0.299 61.079 61.300 0.130 0.000 1.387 162 I CB 1.281 39.338 38.000 0.095 0.000 1.404 162 I HN 0.069 nan 8.210 nan 0.000 0.522 163 S N 4.545 120.178 115.700 -0.112 0.000 2.395 163 S HA 0.055 4.532 4.470 0.012 0.000 0.225 163 S C 1.023 175.634 174.600 0.018 0.000 1.027 163 S CA 0.339 58.315 58.200 -0.374 0.000 0.965 163 S CB 0.117 63.249 63.200 -0.112 0.000 0.812 163 S HN 0.781 nan 8.310 nan 0.000 0.482 164 A N 0.633 123.531 122.820 0.130 0.000 2.409 164 A HA 0.401 4.728 4.320 0.012 0.000 0.262 164 A C 0.602 178.374 177.584 0.313 0.000 1.113 164 A CA -0.377 51.797 52.037 0.229 0.000 0.790 164 A CB -0.112 18.969 19.000 0.136 0.000 1.046 164 A HN 0.475 nan 8.150 nan 0.000 0.496 165 Y N 1.789 122.256 120.300 0.278 0.000 2.145 165 Y HA -0.083 4.474 4.550 0.012 0.000 0.286 165 Y C 0.590 176.492 175.900 0.003 0.000 1.145 165 Y CA 2.467 60.590 58.100 0.040 0.000 1.148 165 Y CB 0.326 38.831 38.460 0.076 0.000 0.981 165 Y HN 0.702 nan 8.280 nan 0.000 0.507 166 D N -1.382 119.086 120.400 0.113 0.000 2.639 166 D HA 0.428 5.075 4.640 0.012 0.000 0.271 166 D C -1.867 174.519 176.300 0.143 0.000 1.254 166 D CA -0.462 53.568 54.000 0.049 0.000 0.810 166 D CB 1.371 42.241 40.800 0.117 0.000 1.351 166 D HN 0.092 nan 8.370 nan 0.000 0.427 167 L N 1.025 122.222 121.223 -0.043 0.000 2.434 167 L HA 0.473 4.820 4.340 0.012 0.000 0.260 167 L C -2.396 173.952 176.870 -0.870 0.000 0.983 167 L CA -2.010 52.652 54.840 -0.296 0.000 0.820 167 L CB 2.657 44.626 42.059 -0.150 0.000 1.361 167 L HN 0.159 nan 8.230 nan 0.000 0.410 168 P HA 0.007 nan 4.420 nan 0.000 0.265 168 P C -2.199 174.844 177.300 -0.428 0.000 1.187 168 P CA -0.502 62.054 63.100 -0.906 0.000 0.766 168 P CB 0.027 31.461 31.700 -0.444 0.000 0.820 169 P HA 0.100 nan 4.420 nan 0.000 0.253 169 P C -0.693 176.542 177.300 -0.107 0.000 1.459 169 P CA -0.426 62.546 63.100 -0.213 0.000 0.908 169 P CB -0.389 31.248 31.700 -0.105 0.000 1.470 170 Y N -0.150 120.125 120.300 -0.043 0.000 3.168 170 Y HA -0.304 4.253 4.550 0.013 0.000 0.207 170 Y C 0.769 176.629 175.900 -0.067 0.000 1.280 170 Y CA 0.438 58.509 58.100 -0.048 0.000 1.235 170 Y CB -2.451 35.995 38.460 -0.023 0.000 1.370 170 Y HN 0.387 nan 8.280 nan 0.000 0.537 171 N N -2.195 116.502 118.700 -0.005 0.000 3.506 171 N HA 0.360 5.107 4.740 0.012 0.000 0.331 171 N C 0.666 176.078 175.510 -0.163 0.000 1.631 171 N CA -0.391 52.606 53.050 -0.088 0.000 0.786 171 N CB -0.007 38.411 38.487 -0.114 0.000 2.023 171 N HN -0.069 nan 8.380 nan 0.000 0.621 172 S N -2.152 113.357 115.700 -0.317 0.000 2.547 172 S HA 0.080 4.557 4.470 0.012 0.000 0.235 172 S C 1.300 175.780 174.600 -0.200 0.000 0.980 172 S CA 0.601 58.545 58.200 -0.426 0.000 0.941 172 S CB -0.798 61.806 63.200 -0.992 0.000 0.763 172 S HN 0.810 nan 8.310 nan 0.000 0.532 173 A N 0.841 123.563 122.820 -0.163 0.000 2.275 173 A HA 0.482 4.809 4.320 0.012 0.000 0.212 173 A C 1.034 178.566 177.584 -0.087 0.000 1.201 173 A CA -0.290 51.681 52.037 -0.110 0.000 0.843 173 A CB -0.207 18.729 19.000 -0.107 0.000 0.873 173 A HN 0.429 nan 8.150 nan 0.000 0.492 174 S N 1.614 117.260 115.700 -0.090 0.000 2.572 174 S HA 0.198 4.675 4.470 0.012 0.000 0.279 174 S C 0.301 174.887 174.600 -0.024 0.000 1.341 174 S CA -0.358 57.795 58.200 -0.079 0.000 1.043 174 S CB 0.566 63.714 63.200 -0.087 0.000 0.887 174 S HN 0.521 nan 8.310 nan 0.000 0.516 175 E N 0.644 120.847 120.200 0.006 0.000 2.376 175 E HA 0.539 4.896 4.350 0.012 0.000 0.254 175 E C 0.777 177.433 176.600 0.094 0.000 1.213 175 E CA 0.230 56.694 56.400 0.106 0.000 0.945 175 E CB 0.604 30.344 29.700 0.066 0.000 1.057 175 E HN 0.909 nan 8.360 nan 0.000 0.479 176 G N -0.143 108.725 108.800 0.113 0.000 2.592 176 G HA2 -0.266 3.701 3.960 0.012 0.000 0.684 176 G HA3 -0.266 3.701 3.960 0.012 0.000 0.684 176 G C 0.003 174.941 174.900 0.063 0.000 1.291 176 G CA -0.198 44.931 45.100 0.049 0.000 0.891 176 G HN 0.416 nan 8.290 nan 0.000 0.544 177 F N 1.159 120.990 119.950 -0.199 0.000 2.051 177 F HA -0.016 4.516 4.527 0.010 0.000 0.296 177 F C 2.768 178.357 175.800 -0.351 0.000 1.122 177 F CA 2.629 60.442 58.000 -0.313 0.000 1.201 177 F CB -0.177 38.423 39.000 -0.667 0.000 0.978 177 F HN 0.575 nan 8.300 nan 0.000 0.472 178 R N 0.823 120.875 120.500 -0.746 0.000 2.096 178 R HA -0.258 4.089 4.340 0.012 0.000 0.240 178 R C 1.968 177.963 176.300 -0.508 0.000 1.139 178 R CA 2.146 57.740 56.100 -0.844 0.000 0.952 178 R CB -1.385 28.413 30.300 -0.837 0.000 0.854 178 R HN 0.375 nan 8.270 nan 0.000 0.436 179 N N -0.324 118.203 118.700 -0.288 0.000 2.354 179 N HA -0.097 4.650 4.740 0.012 0.000 0.179 179 N C 1.475 176.857 175.510 -0.214 0.000 1.021 179 N CA 1.120 54.059 53.050 -0.185 0.000 0.887 179 N CB -0.084 38.349 38.487 -0.090 0.000 0.974 179 N HN 0.349 nan 8.380 nan 0.000 0.437 180 H N -0.879 118.056 119.070 -0.225 0.000 2.395 180 H HA 0.036 4.599 4.556 0.011 0.000 0.299 180 H C 1.641 176.831 175.328 -0.230 0.000 1.070 180 H CA 1.071 57.018 56.048 -0.168 0.000 1.356 180 H CB -0.119 29.592 29.762 -0.084 0.000 1.401 180 H HN 0.125 nan 8.280 nan 0.000 0.524 181 L N 0.918 121.963 121.223 -0.297 0.000 2.027 181 L HA -0.117 4.230 4.340 0.012 0.000 0.206 181 L C 2.201 178.935 176.870 -0.228 0.000 1.074 181 L CA 1.868 56.512 54.840 -0.326 0.000 0.745 181 L CB -0.645 40.979 42.059 -0.725 0.000 0.898 181 L HN 0.295 nan 8.230 nan 0.000 0.433 182 E N -0.843 119.137 120.200 -0.365 0.000 2.058 182 E HA -0.132 4.225 4.350 0.012 0.000 0.194 182 E C 1.341 177.700 176.600 -0.403 0.000 0.997 182 E CA 1.430 57.497 56.400 -0.555 0.000 0.801 182 E CB -0.214 28.934 29.700 -0.920 0.000 0.746 182 E HN 0.668 nan 8.360 nan 0.000 0.450 183 G N -1.238 107.318 108.800 -0.407 0.000 2.198 183 G HA2 -0.180 3.787 3.960 0.012 0.000 0.156 183 G HA3 -0.180 3.787 3.960 0.012 0.000 0.156 183 G C 0.255 174.919 174.900 -0.394 0.000 1.012 183 G CA 0.087 44.960 45.100 -0.378 0.000 0.692 183 G HN 0.315 nan 8.290 nan 0.000 0.492 184 W N 0.825 121.992 121.300 -0.222 0.000 2.595 184 W HA 0.377 5.043 4.660 0.011 0.000 0.257 184 W C 1.414 177.800 176.519 -0.222 0.000 1.267 184 W CA 0.271 57.499 57.345 -0.195 0.000 1.300 184 W CB 0.293 29.639 29.460 -0.190 0.000 1.120 184 W HN -0.014 nan 8.180 nan 0.000 0.618 185 R N -0.007 120.406 120.500 -0.146 0.000 2.750 185 R HA 0.567 4.914 4.340 0.012 0.000 0.281 185 R C 0.440 176.469 176.300 -0.452 0.000 0.972 185 R CA 0.165 56.089 56.100 -0.293 0.000 0.912 185 R CB 1.274 31.339 30.300 -0.392 0.000 1.187 185 R HN 0.124 nan 8.270 nan 0.000 0.464 186 G N 0.345 109.010 108.800 -0.224 0.000 2.527 186 G HA2 -0.307 3.660 3.960 0.012 0.000 0.227 186 G HA3 -0.307 3.660 3.960 0.012 0.000 0.227 186 G C 0.389 175.272 174.900 -0.027 0.000 1.291 186 G CA -0.140 44.928 45.100 -0.054 0.000 0.904 186 G HN 0.449 nan 8.290 nan 0.000 0.577 187 V N 1.263 121.201 119.914 0.040 0.000 3.141 187 V HA 0.192 4.319 4.120 0.012 0.000 0.265 187 V C 1.048 177.116 176.094 -0.043 0.000 1.126 187 V CA 2.341 64.647 62.300 0.009 0.000 1.141 187 V CB -1.297 30.550 31.823 0.042 0.000 0.743 187 V HN 2.182 nan 8.190 nan 0.000 0.492 188 N N -0.713 117.943 118.700 -0.073 0.000 2.552 188 N HA -0.154 4.593 4.740 0.012 0.000 0.276 188 N C -0.226 175.179 175.510 -0.176 0.000 1.526 188 N CA 0.897 53.858 53.050 -0.149 0.000 1.048 188 N CB -1.228 37.158 38.487 -0.168 0.000 0.866 188 N HN 0.359 nan 8.380 nan 0.000 0.477 189 L N 2.204 123.328 121.223 -0.166 0.000 2.370 189 L HA 0.095 4.442 4.340 0.012 0.000 0.191 189 L C 2.252 178.911 176.870 -0.352 0.000 1.203 189 L CA 0.267 54.971 54.840 -0.226 0.000 0.825 189 L CB -0.889 41.186 42.059 0.027 0.000 1.048 189 L HN 0.715 nan 8.230 nan 0.000 0.487 190 H N 0.729 119.656 119.070 -0.239 0.000 2.389 190 H HA -0.115 4.448 4.556 0.012 0.000 0.299 190 H C 1.746 177.033 175.328 -0.069 0.000 1.081 190 H CA 1.858 57.842 56.048 -0.107 0.000 1.345 190 H CB 0.094 29.848 29.762 -0.013 0.000 1.393 190 H HN 0.276 nan 8.280 nan 0.000 0.520 191 N N 1.109 119.594 118.700 -0.359 0.000 2.120 191 N HA -0.135 4.612 4.740 0.012 0.000 0.188 191 N C 2.273 177.581 175.510 -0.337 0.000 1.024 191 N CA 1.095 53.879 53.050 -0.443 0.000 0.852 191 N CB -0.538 37.596 38.487 -0.590 0.000 1.003 191 N HN 0.421 nan 8.380 nan 0.000 0.424 192 R N 0.700 120.995 120.500 -0.342 0.000 2.120 192 R HA -0.042 4.305 4.340 0.012 0.000 0.234 192 R C 1.665 177.781 176.300 -0.307 0.000 1.123 192 R CA 0.870 56.805 56.100 -0.275 0.000 0.975 192 R CB -0.106 30.028 30.300 -0.276 0.000 0.866 192 R HN -0.006 nan 8.270 nan 0.000 0.446 193 V N 0.464 120.033 119.914 -0.576 0.000 2.343 193 V HA -0.255 3.872 4.120 0.012 0.000 0.247 193 V C 2.195 178.059 176.094 -0.383 0.000 1.051 193 V CA 1.849 63.720 62.300 -0.714 0.000 1.036 193 V CB -0.745 30.158 31.823 -1.533 0.000 0.654 193 V HN 0.469 nan 8.190 nan 0.000 0.451 194 H N -0.263 118.569 119.070 -0.397 0.000 2.352 194 H HA -0.129 4.433 4.556 0.011 0.000 0.299 194 H C 2.406 177.699 175.328 -0.058 0.000 1.097 194 H CA 2.056 58.010 56.048 -0.156 0.000 1.311 194 H CB -0.204 29.475 29.762 -0.140 0.000 1.377 194 H HN 0.326 nan 8.280 nan 0.000 0.504 195 V N -0.067 119.871 119.914 0.040 0.000 2.427 195 V HA -0.242 3.885 4.120 0.012 0.000 0.248 195 V C 2.248 178.375 176.094 0.057 0.000 1.051 195 V CA 1.664 63.978 62.300 0.023 0.000 1.048 195 V CB -0.649 31.159 31.823 -0.024 0.000 0.666 195 V HN 0.470 nan 8.190 nan 0.000 0.456 196 W N 0.365 121.592 121.300 -0.123 0.000 2.388 196 W HA -0.147 4.520 4.660 0.011 0.000 0.294 196 W C 2.231 178.706 176.519 -0.073 0.000 1.212 196 W CA 1.719 59.005 57.345 -0.099 0.000 1.271 196 W CB -0.082 29.308 29.460 -0.116 0.000 1.126 196 W HN 0.041 nan 8.180 nan 0.000 0.535 197 V N 1.145 121.195 119.914 0.227 0.000 2.427 197 V HA 0.024 4.151 4.120 0.012 0.000 0.248 197 V C 1.705 177.732 176.094 -0.111 0.000 1.051 197 V CA 1.562 63.892 62.300 0.049 0.000 1.048 197 V CB -1.600 30.366 31.823 0.237 0.000 0.666 197 V HN 0.501 nan 8.190 nan 0.000 0.456 198 G N -0.913 107.865 108.800 -0.036 0.000 2.645 198 G HA2 0.228 4.195 3.960 0.012 0.000 0.239 198 G HA3 0.228 4.195 3.960 0.012 0.000 0.239 198 G C 0.615 175.516 174.900 0.002 0.000 1.331 198 G CA -0.341 44.732 45.100 -0.045 0.000 0.890 198 G HN 1.716 nan 8.290 nan 0.000 0.572 199 G N -1.812 106.984 108.800 -0.006 0.000 2.574 199 G HA2 -0.114 3.853 3.960 0.012 0.000 0.282 199 G HA3 -0.114 3.853 3.960 0.012 0.000 0.282 199 G C 0.922 175.854 174.900 0.053 0.000 1.257 199 G CA 1.554 46.667 45.100 0.022 0.000 0.956 199 G HN 1.737 nan 8.290 nan 0.000 0.560 200 Q N -1.181 118.665 119.800 0.078 0.000 2.226 200 Q HA 0.095 4.442 4.340 0.012 0.000 0.204 200 Q C 2.607 178.696 176.000 0.148 0.000 0.975 200 Q CA 2.072 57.935 55.803 0.099 0.000 0.866 200 Q CB -0.154 28.654 28.738 0.118 0.000 0.915 200 Q HN 0.550 nan 8.270 nan 0.000 0.440 201 M N -0.411 119.301 119.600 0.187 0.000 2.446 201 M HA -0.001 4.486 4.480 0.012 0.000 0.263 201 M C 1.241 177.732 176.300 0.319 0.000 1.066 201 M CA 1.046 56.524 55.300 0.296 0.000 1.087 201 M CB -0.070 32.689 32.600 0.265 0.000 1.406 201 M HN 0.142 nan 8.290 nan 0.000 0.459 202 A N -0.856 122.066 122.820 0.171 0.000 2.251 202 A HA 0.246 4.573 4.320 0.012 0.000 0.209 202 A C 1.018 178.642 177.584 0.067 0.000 1.187 202 A CA 0.667 52.770 52.037 0.109 0.000 0.823 202 A CB -0.873 18.159 19.000 0.053 0.000 0.846 202 A HN 0.539 nan 8.150 nan 0.000 0.486 203 T N -6.110 108.499 114.554 0.090 0.000 2.910 203 T HA 0.537 4.894 4.350 0.012 0.000 0.287 203 T C 1.299 176.064 174.700 0.109 0.000 1.050 203 T CA 0.144 62.286 62.100 0.071 0.000 1.011 203 T CB 1.184 70.088 68.868 0.060 0.000 1.195 203 T HN 0.261 nan 8.240 nan 0.000 0.540 204 G N -0.100 108.757 108.800 0.096 0.000 2.462 204 G HA2 -0.064 3.903 3.960 0.012 0.000 0.220 204 G HA3 -0.064 3.903 3.960 0.012 0.000 0.220 204 G C 1.071 176.125 174.900 0.257 0.000 1.121 204 G CA 1.064 46.255 45.100 0.152 0.000 0.758 204 G HN 1.382 nan 8.290 nan 0.000 0.559 205 V N 0.048 120.054 119.914 0.152 0.000 3.140 205 V HA 0.299 4.426 4.120 0.012 0.000 0.379 205 V C 1.879 178.013 176.094 0.067 0.000 1.296 205 V CA 0.461 62.835 62.300 0.124 0.000 1.351 205 V CB -0.355 31.523 31.823 0.091 0.000 1.311 205 V HN 0.295 nan 8.190 nan 0.000 0.508 206 S N 1.073 116.799 115.700 0.043 0.000 2.400 206 S HA -0.039 4.438 4.470 0.012 0.000 0.232 206 S C -0.399 174.143 174.600 -0.096 0.000 1.025 206 S CA 1.366 59.626 58.200 0.099 0.000 0.993 206 S CB -1.655 61.762 63.200 0.362 0.000 0.808 206 S HN 0.618 nan 8.310 nan 0.000 0.478 207 P HA 0.063 nan 4.420 nan 0.000 0.234 207 P C 0.852 178.177 177.300 0.042 0.000 1.167 207 P CA 0.512 63.162 63.100 -0.750 0.000 0.763 207 P CB -0.276 30.816 31.700 -1.013 0.000 0.835 208 N N -0.377 118.425 118.700 0.170 0.000 2.272 208 N HA -0.124 4.623 4.740 0.012 0.000 0.185 208 N C 0.503 176.335 175.510 0.536 0.000 1.014 208 N CA 1.213 54.492 53.050 0.382 0.000 0.870 208 N CB -0.502 38.127 38.487 0.237 0.000 0.975 208 N HN 0.207 nan 8.380 nan 0.000 0.433 209 D N -0.042 120.568 120.400 0.350 0.000 2.274 209 D HA 0.163 4.810 4.640 0.012 0.000 0.239 209 D C -1.822 174.616 176.300 0.229 0.000 1.104 209 D CA -2.213 51.946 54.000 0.265 0.000 0.840 209 D CB 1.731 42.666 40.800 0.225 0.000 1.100 209 D HN -0.057 nan 8.370 nan 0.000 0.477 210 P HA -0.142 nan 4.420 nan 0.000 0.221 210 P C 1.489 178.950 177.300 0.268 0.000 1.145 210 P CA 0.325 63.539 63.100 0.190 0.000 0.795 210 P CB 0.392 31.831 31.700 -0.434 0.000 0.775 211 V N -1.136 118.843 119.914 0.108 0.000 2.720 211 V HA -0.232 3.895 4.120 0.012 0.000 0.256 211 V C 1.926 178.165 176.094 0.242 0.000 1.082 211 V CA 1.282 63.642 62.300 0.100 0.000 1.101 211 V CB -1.303 30.539 31.823 0.032 0.000 0.693 211 V HN 0.003 nan 8.190 nan 0.000 0.479 212 F N 0.284 120.254 119.950 0.032 0.000 2.085 212 F HA -0.285 4.247 4.527 0.008 0.000 0.299 212 F C 1.740 177.543 175.800 0.006 0.000 1.096 212 F CA 2.589 60.552 58.000 -0.063 0.000 1.227 212 F CB -0.436 38.292 39.000 -0.453 0.000 0.983 212 F HN 0.336 nan 8.300 nan 0.000 0.482 213 W N -0.299 121.235 121.300 0.390 0.000 2.388 213 W HA -0.101 4.572 4.660 0.022 0.000 0.294 213 W C 2.013 178.687 176.519 0.258 0.000 1.212 213 W CA 0.269 57.787 57.345 0.288 0.000 1.271 213 W CB -0.808 28.827 29.460 0.291 0.000 1.126 213 W HN 0.015 nan 8.180 nan 0.000 0.535 214 L N -0.677 120.812 121.223 0.443 0.000 2.109 214 L HA -0.156 4.191 4.340 0.012 0.000 0.207 214 L C 2.440 179.593 176.870 0.472 0.000 1.086 214 L CA 1.838 56.902 54.840 0.373 0.000 0.760 214 L CB -1.612 40.570 42.059 0.205 0.000 0.910 214 L HN 0.068 nan 8.230 nan 0.000 0.437 215 H N -0.899 118.386 119.070 0.358 0.000 2.293 215 H HA -0.162 4.402 4.556 0.013 0.000 0.300 215 H C 2.260 177.680 175.328 0.153 0.000 1.082 215 H CA 2.023 58.268 56.048 0.329 0.000 1.308 215 H CB -0.179 29.643 29.762 0.100 0.000 1.375 215 H HN 0.340 nan 8.280 nan 0.000 0.495 216 H N -0.506 118.480 119.070 -0.140 0.000 2.457 216 H HA 0.036 4.599 4.556 0.011 0.000 0.294 216 H C 2.119 177.480 175.328 0.055 0.000 1.064 216 H CA 0.988 56.917 56.048 -0.198 0.000 1.330 216 H CB -0.177 29.432 29.762 -0.254 0.000 1.395 216 H HN 0.543 nan 8.280 nan 0.000 0.541 217 A N 0.372 123.363 122.820 0.285 0.000 2.015 217 A HA -0.198 4.129 4.320 0.012 0.000 0.219 217 A C 2.128 179.871 177.584 0.266 0.000 1.163 217 A CA 1.067 53.291 52.037 0.312 0.000 0.646 217 A CB -0.646 18.574 19.000 0.367 0.000 0.806 217 A HN 0.434 nan 8.150 nan 0.000 0.448 218 Y N 0.146 120.500 120.300 0.090 0.000 2.314 218 Y HA -0.029 4.527 4.550 0.010 0.000 0.294 218 Y C 2.240 178.050 175.900 -0.151 0.000 1.119 218 Y CA 1.165 59.181 58.100 -0.140 0.000 1.179 218 Y CB -0.242 38.071 38.460 -0.246 0.000 1.025 218 Y HN 0.044 nan 8.280 nan 0.000 0.541 219 V N 0.646 120.488 119.914 -0.120 0.000 2.324 219 V HA -0.341 3.786 4.120 0.012 0.000 0.250 219 V C 2.041 178.097 176.094 -0.064 0.000 1.060 219 V CA 2.429 64.648 62.300 -0.136 0.000 1.042 219 V CB -0.742 30.955 31.823 -0.211 0.000 0.650 219 V HN 0.428 nan 8.190 nan 0.000 0.450 220 D N -0.334 120.096 120.400 0.051 0.000 2.117 220 D HA -0.210 4.437 4.640 0.012 0.000 0.198 220 D C 2.252 178.642 176.300 0.150 0.000 0.982 220 D CA 1.363 55.512 54.000 0.249 0.000 0.828 220 D CB -0.152 40.851 40.800 0.338 0.000 0.967 220 D HN 0.344 nan 8.370 nan 0.000 0.464 221 K N -0.157 120.142 120.400 -0.169 0.000 2.097 221 K HA -0.106 4.221 4.320 0.012 0.000 0.206 221 K C 2.165 178.461 176.600 -0.507 0.000 1.049 221 K CA 0.826 56.687 56.287 -0.710 0.000 0.933 221 K CB -0.104 31.684 32.500 -1.188 0.000 0.717 221 K HN 0.234 nan 8.250 nan 0.000 0.442 222 L N -0.305 120.654 121.223 -0.441 0.000 2.083 222 L HA -0.189 4.158 4.340 0.012 0.000 0.209 222 L C 2.349 179.380 176.870 0.269 0.000 1.083 222 L CA 0.853 55.583 54.840 -0.183 0.000 0.752 222 L CB -0.529 41.401 42.059 -0.214 0.000 0.899 222 L HN 0.432 nan 8.230 nan 0.000 0.433 223 W N 1.304 122.700 121.300 0.159 0.000 2.335 223 W HA -0.240 4.427 4.660 0.012 0.000 0.311 223 W C 2.518 179.224 176.519 0.311 0.000 1.213 223 W CA 1.563 59.136 57.345 0.379 0.000 1.274 223 W CB -0.522 29.126 29.460 0.313 0.000 1.148 223 W HN 0.125 nan 8.180 nan 0.000 0.498 224 A N 0.151 123.047 122.820 0.127 0.000 1.902 224 A HA -0.229 4.098 4.320 0.012 0.000 0.217 224 A C 1.904 179.486 177.584 -0.003 0.000 1.181 224 A CA 1.957 53.962 52.037 -0.053 0.000 0.623 224 A CB -0.816 18.041 19.000 -0.237 0.000 0.818 224 A HN 0.472 nan 8.150 nan 0.000 0.443 225 E N -1.668 118.512 120.200 -0.034 0.000 2.051 225 E HA -0.236 4.121 4.350 0.012 0.000 0.192 225 E C 1.752 178.378 176.600 0.044 0.000 0.991 225 E CA 1.269 57.648 56.400 -0.036 0.000 0.799 225 E CB -0.282 29.368 29.700 -0.082 0.000 0.748 225 E HN 0.855 nan 8.360 nan 0.000 0.449 226 W N 2.152 123.417 121.300 -0.059 0.000 2.321 226 W HA -0.261 4.405 4.660 0.009 0.000 0.306 226 W C 2.003 178.507 176.519 -0.024 0.000 1.217 226 W CA 1.842 59.108 57.345 -0.131 0.000 1.257 226 W CB -0.034 29.054 29.460 -0.620 0.000 1.145 226 W HN 0.036 nan 8.180 nan 0.000 0.509 227 Q N -0.316 119.559 119.800 0.124 0.000 2.124 227 Q HA -0.211 4.136 4.340 0.012 0.000 0.202 227 Q C 2.286 178.134 176.000 -0.254 0.000 0.977 227 Q CA 1.396 57.130 55.803 -0.116 0.000 0.850 227 Q CB -0.317 28.437 28.738 0.027 0.000 0.901 227 Q HN 0.202 nan 8.270 nan 0.000 0.429 228 R N 0.481 120.879 120.500 -0.169 0.000 2.090 228 R HA -0.005 4.342 4.340 0.012 0.000 0.228 228 R C 2.035 178.207 176.300 -0.214 0.000 1.110 228 R CA 0.956 56.966 56.100 -0.150 0.000 0.973 228 R CB -0.237 30.018 30.300 -0.074 0.000 0.869 228 R HN 0.248 nan 8.270 nan 0.000 0.440 229 R N -0.281 120.027 120.500 -0.320 0.000 2.148 229 R HA -0.032 4.315 4.340 0.012 0.000 0.227 229 R C 0.285 176.085 176.300 -0.834 0.000 1.103 229 R CA 0.890 56.690 56.100 -0.500 0.000 0.983 229 R CB 0.053 29.944 30.300 -0.680 0.000 0.874 229 R HN 0.305 nan 8.270 nan 0.000 0.451 230 H N -0.525 118.183 119.070 -0.604 0.000 2.379 230 H HA 0.177 4.739 4.556 0.011 0.000 0.229 230 H C -1.998 172.982 175.328 -0.580 0.000 1.423 230 H CA -1.915 53.738 56.048 -0.659 0.000 1.375 230 H CB 1.237 30.383 29.762 -1.027 0.000 1.592 230 H HN 0.062 nan 8.280 nan 0.000 0.507 231 P HA -0.103 nan 4.420 nan 0.000 0.228 231 P C 0.943 178.127 177.300 -0.193 0.000 1.151 231 P CA 0.983 63.882 63.100 -0.335 0.000 0.770 231 P CB 0.318 31.764 31.700 -0.424 0.000 0.786 232 D N -1.745 118.557 120.400 -0.163 0.000 2.340 232 D HA 0.055 4.702 4.640 0.012 0.000 0.217 232 D C 0.009 176.294 176.300 -0.025 0.000 1.081 232 D CA -0.019 53.938 54.000 -0.071 0.000 0.842 232 D CB -0.106 40.665 40.800 -0.048 0.000 0.934 232 D HN -0.024 nan 8.370 nan 0.000 0.511 233 S N -0.506 115.164 115.700 -0.051 0.000 2.568 233 S HA 0.852 5.329 4.470 0.012 0.000 0.302 233 S C -0.455 174.253 174.600 0.180 0.000 1.082 233 S CA -0.565 57.679 58.200 0.073 0.000 1.009 233 S CB 2.167 65.414 63.200 0.080 0.000 1.069 233 S HN 0.483 nan 8.310 nan 0.000 0.500 234 A N 0.855 123.863 122.820 0.314 0.000 2.588 234 A HA 0.682 5.009 4.320 0.012 0.000 0.290 234 A C -1.590 176.138 177.584 0.239 0.000 1.136 234 A CA -0.791 51.433 52.037 0.312 0.000 0.681 234 A CB 0.224 19.334 19.000 0.183 0.000 1.282 234 A HN 0.762 nan 8.150 nan 0.000 0.421 235 Y N 0.807 121.055 120.300 -0.087 0.000 2.811 235 Y HA 0.302 4.861 4.550 0.015 0.000 0.334 235 Y C 0.283 176.127 175.900 -0.092 0.000 1.247 235 Y CA 1.687 59.526 58.100 -0.434 0.000 1.526 235 Y CB 0.427 38.716 38.460 -0.285 0.000 1.284 235 Y HN 0.968 nan 8.280 nan 0.000 0.586 236 V N 5.075 124.754 119.914 -0.390 0.000 3.007 236 V HA 0.707 4.834 4.120 0.012 0.000 0.311 236 V C -2.848 172.922 176.094 -0.540 0.000 1.120 236 V CA -2.539 59.657 62.300 -0.172 0.000 0.980 236 V CB 1.833 33.723 31.823 0.110 0.000 1.033 236 V HN 0.681 nan 8.190 nan 0.000 0.429 237 P HA 0.344 nan 4.420 nan 0.000 0.278 237 P C 0.065 177.377 177.300 0.020 0.000 1.266 237 P CA -0.042 62.928 63.100 -0.216 0.000 0.807 237 P CB 1.254 32.728 31.700 -0.377 0.000 1.094 238 T N -3.080 111.512 114.554 0.063 0.000 3.308 238 T HA 0.601 4.958 4.350 0.012 0.000 0.270 238 T C 0.334 175.077 174.700 0.072 0.000 0.992 238 T CA -0.386 61.772 62.100 0.096 0.000 0.931 238 T CB -1.073 67.854 68.868 0.098 0.000 1.142 238 T HN 0.815 nan 8.240 nan 0.000 0.525 239 G N -0.760 108.075 108.800 0.058 0.000 2.397 239 G HA2 0.475 4.442 3.960 0.012 0.000 0.453 239 G HA3 0.475 4.442 3.960 0.012 0.000 0.453 239 G C 0.348 175.276 174.900 0.048 0.000 1.579 239 G CA -0.213 44.919 45.100 0.052 0.000 0.906 239 G HN 1.380 nan 8.290 nan 0.000 0.675 240 G N 0.057 108.883 108.800 0.044 0.000 2.198 240 G HA2 0.084 4.051 3.960 0.012 0.000 0.257 240 G HA3 0.084 4.051 3.960 0.012 0.000 0.257 240 G C 0.291 175.218 174.900 0.046 0.000 1.042 240 G CA 0.982 46.108 45.100 0.043 0.000 0.791 240 G HN 1.741 nan 8.290 nan 0.000 0.502 241 T N 1.973 116.551 114.554 0.040 0.000 2.770 241 T HA 0.523 4.880 4.350 0.012 0.000 0.297 241 T C -2.189 172.537 174.700 0.044 0.000 0.997 241 T CA -1.029 61.099 62.100 0.047 0.000 0.949 241 T CB 2.144 71.019 68.868 0.012 0.000 0.941 241 T HN 0.101 nan 8.240 nan 0.000 0.457 242 P HA 0.181 nan 4.420 nan 0.000 0.265 242 P C 0.284 177.607 177.300 0.039 0.000 1.193 242 P CA 0.421 63.543 63.100 0.038 0.000 0.765 242 P CB 0.315 32.035 31.700 0.033 0.000 0.823 243 D N -0.685 119.734 120.400 0.032 0.000 2.792 243 D HA -0.126 4.521 4.640 0.012 0.000 0.192 243 D C -0.222 176.101 176.300 0.037 0.000 1.007 243 D CA 0.946 54.962 54.000 0.027 0.000 1.020 243 D CB -1.240 39.571 40.800 0.018 0.000 1.089 243 D HN 0.167 nan 8.370 nan 0.000 0.438 244 V N 0.777 120.716 119.914 0.042 0.000 2.769 244 V HA 0.467 4.594 4.120 0.012 0.000 0.312 244 V C 0.384 176.513 176.094 0.057 0.000 1.061 244 V CA -0.894 61.430 62.300 0.040 0.000 0.931 244 V CB 2.501 34.324 31.823 -0.000 0.000 1.010 244 V HN -0.096 nan 8.190 nan 0.000 0.433 245 V N 4.294 124.271 119.914 0.106 0.000 2.387 245 V HA 0.188 4.315 4.120 0.012 0.000 0.260 245 V C 0.396 176.599 176.094 0.181 0.000 1.054 245 V CA -0.392 61.995 62.300 0.145 0.000 0.967 245 V CB 0.233 32.171 31.823 0.191 0.000 1.036 245 V HN 0.819 nan 8.190 nan 0.000 0.481 246 D N 2.739 123.214 120.400 0.124 0.000 2.371 246 D HA 0.053 4.700 4.640 0.012 0.000 0.242 246 D C 1.204 177.609 176.300 0.174 0.000 1.218 246 D CA -0.436 53.656 54.000 0.152 0.000 0.945 246 D CB 1.586 42.435 40.800 0.081 0.000 1.137 246 D HN 0.394 nan 8.370 nan 0.000 0.464 247 L N 1.876 123.227 121.223 0.214 0.000 2.021 247 L HA -0.230 4.117 4.340 0.012 0.000 0.215 247 L C 1.178 178.021 176.870 -0.045 0.000 1.074 247 L CA 1.905 56.763 54.840 0.029 0.000 0.760 247 L CB -0.367 41.771 42.059 0.130 0.000 0.889 247 L HN 0.305 nan 8.230 nan 0.000 0.433 248 N N -0.134 118.577 118.700 0.018 0.000 2.251 248 N HA 0.115 4.862 4.740 0.012 0.000 0.217 248 N C -0.401 175.125 175.510 0.026 0.000 1.124 248 N CA 0.056 53.113 53.050 0.011 0.000 0.843 248 N CB 0.188 38.688 38.487 0.022 0.000 1.024 248 N HN 0.586 nan 8.380 nan 0.000 0.501 249 E N 0.312 120.534 120.200 0.038 0.000 2.283 249 E HA 0.198 4.555 4.350 0.012 0.000 0.271 249 E C 0.293 176.935 176.600 0.070 0.000 1.031 249 E CA -0.424 56.010 56.400 0.057 0.000 0.868 249 E CB 1.119 30.862 29.700 0.072 0.000 1.094 249 E HN 0.131 nan 8.360 nan 0.000 0.401 250 T N -0.721 113.886 114.554 0.089 0.000 2.899 250 T HA 0.468 4.825 4.350 0.012 0.000 0.284 250 T C 0.178 174.984 174.700 0.176 0.000 1.004 250 T CA -0.679 61.495 62.100 0.123 0.000 1.043 250 T CB 0.665 69.607 68.868 0.123 0.000 1.013 250 T HN 0.283 nan 8.240 nan 0.000 0.518 251 M N 1.688 121.445 119.600 0.261 0.000 2.336 251 M HA 0.386 4.873 4.480 0.012 0.000 0.342 251 M C 0.173 176.707 176.300 0.391 0.000 1.128 251 M CA -0.797 54.724 55.300 0.367 0.000 1.016 251 M CB 1.958 34.885 32.600 0.544 0.000 1.665 251 M HN 0.597 nan 8.290 nan 0.000 0.445 252 K N 3.169 123.750 120.400 0.302 0.000 2.258 252 K HA 0.185 4.512 4.320 0.012 0.000 0.264 252 K C -1.617 174.919 176.600 -0.107 0.000 1.007 252 K CA -1.288 55.120 56.287 0.202 0.000 0.941 252 K CB 0.655 33.353 32.500 0.329 0.000 0.966 252 K HN 0.351 nan 8.250 nan 0.000 0.480 253 P HA -0.088 nan 4.420 nan 0.000 0.245 253 P C 0.368 177.487 177.300 -0.303 0.000 1.206 253 P CA 0.779 63.692 63.100 -0.311 0.000 0.781 253 P CB 0.227 31.704 31.700 -0.371 0.000 0.994 254 W N 0.950 122.293 121.300 0.072 0.000 2.418 254 W HA -0.002 4.671 4.660 0.022 0.000 0.292 254 W C 0.968 177.519 176.519 0.053 0.000 1.213 254 W CA 0.191 57.559 57.345 0.039 0.000 1.283 254 W CB -1.755 27.704 29.460 -0.002 0.000 1.119 254 W HN 0.130 nan 8.180 nan 0.000 0.542 255 N N -0.775 118.104 118.700 0.298 0.000 2.922 255 N HA -0.201 4.546 4.740 0.012 0.000 0.231 255 N C 0.842 176.462 175.510 0.182 0.000 0.889 255 N CA 2.558 55.731 53.050 0.205 0.000 1.027 255 N CB -1.906 36.661 38.487 0.133 0.000 1.059 255 N HN 0.357 nan 8.380 nan 0.000 0.613 256 T N -3.013 111.661 114.554 0.200 0.000 3.134 256 T HA 0.527 4.884 4.350 0.012 0.000 0.260 256 T C 0.325 175.081 174.700 0.094 0.000 1.027 256 T CA -0.045 62.131 62.100 0.127 0.000 0.913 256 T CB 0.789 69.723 68.868 0.111 0.000 1.046 256 T HN 0.108 nan 8.240 nan 0.000 0.553 257 V N 0.864 120.843 119.914 0.110 0.000 2.925 257 V HA 0.706 4.833 4.120 0.012 0.000 0.311 257 V C -1.533 174.592 176.094 0.052 0.000 1.104 257 V CA -1.261 61.058 62.300 0.031 0.000 0.954 257 V CB 2.375 34.143 31.823 -0.091 0.000 1.022 257 V HN 0.423 nan 8.190 nan 0.000 0.427 258 R N 4.560 125.067 120.500 0.013 0.000 2.832 258 R HA 0.510 4.858 4.340 0.012 0.000 0.271 258 R C -2.112 174.155 176.300 -0.056 0.000 0.996 258 R CA -1.786 54.314 56.100 0.000 0.000 0.977 258 R CB 1.332 31.624 30.300 -0.013 0.000 1.168 258 R HN 0.399 nan 8.270 nan 0.000 0.482 259 P HA -0.235 nan 4.420 nan 0.000 0.216 259 P C 0.899 178.083 177.300 -0.193 0.000 1.150 259 P CA 1.671 64.607 63.100 -0.275 0.000 0.843 259 P CB 0.106 31.301 31.700 -0.842 0.000 0.787 260 A N -0.080 122.642 122.820 -0.163 0.000 2.032 260 A HA -0.234 4.093 4.320 0.012 0.000 0.221 260 A C 1.839 179.403 177.584 -0.033 0.000 1.165 260 A CA 1.987 53.977 52.037 -0.079 0.000 0.645 260 A CB -1.290 17.682 19.000 -0.048 0.000 0.807 260 A HN 0.161 nan 8.150 nan 0.000 0.453 261 D N -0.973 119.416 120.400 -0.019 0.000 2.355 261 D HA 0.096 4.743 4.640 0.012 0.000 0.218 261 D C 1.080 177.430 176.300 0.085 0.000 1.004 261 D CA 0.625 54.637 54.000 0.019 0.000 0.880 261 D CB 0.210 41.023 40.800 0.021 0.000 0.911 261 D HN 0.473 nan 8.370 nan 0.000 0.528 262 L N 0.000 121.260 121.223 0.062 0.000 2.966 262 L HA 0.194 4.541 4.340 0.012 0.000 0.262 262 L C 1.968 178.878 176.870 0.066 0.000 1.165 262 L CA 0.026 54.928 54.840 0.104 0.000 0.978 262 L CB 0.564 42.660 42.059 0.061 0.000 1.337 262 L HN -0.131 nan 8.230 nan 0.000 0.563 263 L N -0.531 120.700 121.223 0.013 0.000 2.093 263 L HA -0.065 4.282 4.340 0.012 0.000 0.208 263 L C 0.732 177.467 176.870 -0.225 0.000 1.085 263 L CA 0.927 55.701 54.840 -0.109 0.000 0.755 263 L CB -0.226 41.826 42.059 -0.011 0.000 0.904 263 L HN 0.230 nan 8.230 nan 0.000 0.435 264 D N -0.113 120.206 120.400 -0.134 0.000 2.428 264 D HA 0.009 4.656 4.640 0.012 0.000 0.221 264 D C 1.468 177.636 176.300 -0.219 0.000 1.123 264 D CA -0.318 53.558 54.000 -0.208 0.000 0.869 264 D CB 0.572 41.246 40.800 -0.209 0.000 1.032 264 D HN 0.216 nan 8.370 nan 0.000 0.506 265 H N 1.808 120.722 119.070 -0.261 0.000 2.456 265 H HA -0.135 4.426 4.556 0.009 0.000 0.296 265 H C 1.208 176.268 175.328 -0.446 0.000 1.079 265 H CA 1.596 57.404 56.048 -0.399 0.000 1.322 265 H CB -0.839 28.595 29.762 -0.547 0.000 1.388 265 H HN 0.409 nan 8.280 nan 0.000 0.538 266 T N -1.673 112.373 114.554 -0.847 0.000 3.051 266 T HA 0.161 4.518 4.350 0.012 0.000 0.269 266 T C 2.184 176.634 174.700 -0.417 0.000 1.127 266 T CA 0.736 62.474 62.100 -0.604 0.000 1.107 266 T CB -0.452 68.103 68.868 -0.521 0.000 0.898 266 T HN 0.488 nan 8.240 nan 0.000 0.517 267 A N 0.117 122.647 122.820 -0.484 0.000 2.070 267 A HA 0.105 4.432 4.320 0.012 0.000 0.220 267 A C 1.665 178.831 177.584 -0.697 0.000 1.159 267 A CA 0.927 52.589 52.037 -0.626 0.000 0.656 267 A CB -0.642 17.855 19.000 -0.839 0.000 0.800 267 A HN 0.735 nan 8.150 nan 0.000 0.453 268 Y N -3.063 117.087 120.300 -0.249 0.000 2.585 268 Y HA 0.330 4.872 4.550 -0.013 0.000 0.272 268 Y C 0.296 176.214 175.900 0.031 0.000 1.119 268 Y CA -0.200 57.842 58.100 -0.097 0.000 1.255 268 Y CB 0.474 38.923 38.460 -0.019 0.000 1.284 268 Y HN 0.418 nan 8.280 nan 0.000 0.499 269 Y N -2.341 118.004 120.300 0.076 0.000 2.713 269 Y HA 0.650 5.196 4.550 -0.007 0.000 0.335 269 Y C -0.653 175.206 175.900 -0.067 0.000 1.222 269 Y CA -1.761 56.324 58.100 -0.026 0.000 1.061 269 Y CB 0.748 39.161 38.460 -0.079 0.000 1.314 269 Y HN -0.130 nan 8.280 nan 0.000 0.453 270 T N -1.534 113.060 114.554 0.066 0.000 2.926 270 T HA 0.757 5.114 4.350 0.012 0.000 0.289 270 T C -1.164 173.452 174.700 -0.140 0.000 1.054 270 T CA -0.786 61.315 62.100 0.001 0.000 1.015 270 T CB 1.746 70.647 68.868 0.054 0.000 1.167 270 T HN 0.490 nan 8.240 nan 0.000 0.526 271 F N 1.415 121.498 119.950 0.222 0.000 2.399 271 F HA 0.308 4.851 4.527 0.027 0.000 0.328 271 F C 1.773 177.672 175.800 0.165 0.000 1.084 271 F CA -0.784 57.328 58.000 0.186 0.000 1.053 271 F CB 1.133 40.182 39.000 0.082 0.000 1.209 271 F HN 0.787 nan 8.300 nan 0.000 0.502 272 D N 0.904 121.539 120.400 0.391 0.000 2.158 272 D HA -0.088 4.559 4.640 0.012 0.000 0.197 272 D C 0.178 176.613 176.300 0.224 0.000 0.995 272 D CA 1.302 55.453 54.000 0.252 0.000 0.846 272 D CB -0.187 40.742 40.800 0.216 0.000 0.941 272 D HN 0.412 nan 8.370 nan 0.000 0.456 273 A N -0.750 122.224 122.820 0.257 0.000 2.465 273 A HA 0.601 4.928 4.320 0.012 0.000 0.292 273 A C -1.892 175.757 177.584 0.109 0.000 1.041 273 A CA -0.750 51.384 52.037 0.161 0.000 0.718 273 A CB 1.472 20.544 19.000 0.120 0.000 1.266 273 A HN 0.140 nan 8.150 nan 0.000 0.403 274 L N 1.695 122.964 121.223 0.077 0.000 2.541 274 L HA 0.400 4.747 4.340 0.012 0.000 0.266 274 L C -0.226 176.623 176.870 -0.035 0.000 0.966 274 L CA -0.006 54.833 54.840 -0.001 0.000 0.871 274 L CB 1.648 43.747 42.059 0.067 0.000 1.232 274 L HN 0.798 nan 8.230 nan 0.000 0.408 275 E N 3.384 123.561 120.200 -0.039 0.000 2.502 275 E HA -0.029 4.328 4.350 0.012 0.000 0.261 275 E C -0.367 176.207 176.600 -0.045 0.000 0.974 275 E CA 0.400 56.791 56.400 -0.015 0.000 0.936 275 E CB 0.422 30.112 29.700 -0.017 0.000 0.926 275 E HN 0.475 nan 8.360 nan 0.000 0.459 276 H N 1.363 120.436 119.070 0.005 0.000 2.603 276 H HA 0.007 4.570 4.556 0.012 0.000 0.370 276 H C 0.529 175.865 175.328 0.013 0.000 1.225 276 H CA -0.151 55.905 56.048 0.014 0.000 1.410 276 H CB 0.694 30.457 29.762 0.002 0.000 1.495 276 H HN 0.568 nan 8.280 nan 0.000 0.602 277 H N 0.000 119.111 119.070 0.068 0.000 2.539 277 H HA 0.000 4.563 4.556 0.011 0.000 0.296 277 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 277 H CB 0.000 29.733 29.762 -0.048 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496