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 1p7g_1_B DATA FIRST_RESID 12 DATA SEQUENCE SVTTKRYTLP PLPYAYNALE PYISAEIXQL HHQKHHQGYV NGANAALEKL DATA SEQUENCE EKFRKGEAQI DIRAVLRDLS FHLNGHILHS IFWPNXAPPG KGGGKPGGKI DATA SEQUENCE ADLINKFFGS FEKFKEEFSQ AAKNVEGVGW AILVYEPLEE QLLILQIEKH DATA SEQUENCE NLXHAADAQV LLALDVWEHA YYLQYKNDRG SYVDNWWNVV NWDDVERRLQ DATA SEQUENCE KALNGQIALK L 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.596 174.600 -0.006 0.000 1.055 12 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 12 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 13 V N 3.012 122.924 119.914 -0.004 0.000 2.577 13 V HA 0.810 4.930 4.120 -0.000 0.000 0.303 13 V C -0.308 175.791 176.094 0.008 0.000 1.042 13 V CA -0.161 62.141 62.300 0.002 0.000 0.872 13 V CB 1.621 33.445 31.823 0.001 0.000 0.998 13 V HN 1.094 nan 8.190 nan 0.000 0.423 14 T N 0.142 114.703 114.554 0.011 0.000 2.916 14 T HA 0.761 5.111 4.350 -0.000 0.000 0.298 14 T C -0.469 174.241 174.700 0.017 0.000 1.031 14 T CA -0.606 61.500 62.100 0.010 0.000 0.993 14 T CB 1.892 70.761 68.868 0.002 0.000 1.045 14 T HN 0.807 nan 8.240 nan 0.000 0.454 15 T N 0.341 114.906 114.554 0.018 0.000 2.841 15 T HA 0.625 4.975 4.350 -0.000 0.000 0.283 15 T C -0.621 174.073 174.700 -0.009 0.000 1.000 15 T CA -1.158 60.957 62.100 0.025 0.000 0.977 15 T CB 1.332 70.234 68.868 0.055 0.000 0.979 15 T HN 0.577 nan 8.240 nan 0.000 0.446 16 K N 3.015 123.391 120.400 -0.040 0.000 2.249 16 K HA 0.429 4.749 4.320 -0.000 0.000 0.280 16 K C 0.139 176.605 176.600 -0.224 0.000 1.033 16 K CA -0.726 55.483 56.287 -0.129 0.000 0.946 16 K CB 0.758 33.161 32.500 -0.163 0.000 1.005 16 K HN 0.507 nan 8.250 nan 0.000 0.469 17 R N 1.706 122.063 120.500 -0.239 0.000 2.674 17 R HA 0.388 4.728 4.340 -0.000 0.000 0.266 17 R C -0.153 175.870 176.300 -0.462 0.000 1.016 17 R CA -0.795 55.166 56.100 -0.232 0.000 1.062 17 R CB 0.226 30.483 30.300 -0.071 0.000 1.142 17 R HN 0.447 nan 8.270 nan 0.000 0.517 18 Y N -0.644 119.635 120.300 -0.035 0.000 2.453 18 Y HA 0.462 5.012 4.550 -0.000 0.000 0.326 18 Y C 0.912 176.732 175.900 -0.134 0.000 1.186 18 Y CA -0.388 57.663 58.100 -0.081 0.000 1.200 18 Y CB 1.668 39.987 38.460 -0.236 0.000 1.247 18 Y HN 0.568 nan 8.280 nan 0.000 0.482 19 T N -0.638 113.928 114.554 0.020 0.000 2.903 19 T HA 0.484 4.834 4.350 -0.000 0.000 0.299 19 T C -1.312 173.413 174.700 0.041 0.000 1.093 19 T CA -0.959 61.136 62.100 -0.008 0.000 1.002 19 T CB 1.413 70.285 68.868 0.007 0.000 1.127 19 T HN 0.482 nan 8.240 nan 0.000 0.488 20 L N 4.258 125.454 121.223 -0.045 0.000 2.433 20 L HA 0.415 4.755 4.340 -0.000 0.000 0.275 20 L C -1.946 174.933 176.870 0.015 0.000 1.128 20 L CA -1.259 53.525 54.840 -0.094 0.000 0.875 20 L CB 0.087 41.999 42.059 -0.245 0.000 1.171 20 L HN 0.544 nan 8.230 nan 0.000 0.463 21 P HA 0.373 nan 4.420 nan 0.000 0.278 21 P C -2.783 174.613 177.300 0.159 0.000 1.238 21 P CA -1.610 61.579 63.100 0.149 0.000 0.794 21 P CB 0.481 32.311 31.700 0.216 0.000 0.955 22 P HA 0.222 nan 4.420 nan 0.000 0.274 22 P C 0.052 177.220 177.300 -0.219 0.000 1.231 22 P CA -0.224 62.864 63.100 -0.019 0.000 0.790 22 P CB 0.465 32.129 31.700 -0.061 0.000 0.951 23 L N 3.946 124.853 121.223 -0.527 0.000 2.467 23 L HA 0.110 4.450 4.340 -0.000 0.000 0.270 23 L C -1.233 175.232 176.870 -0.676 0.000 1.205 23 L CA -1.244 53.096 54.840 -0.833 0.000 0.828 23 L CB 0.169 41.562 42.059 -1.110 0.000 1.101 23 L HN 0.343 nan 8.230 nan 0.000 0.479 24 P HA 0.026 nan 4.420 nan 0.000 0.245 24 P C -1.403 175.627 177.300 -0.450 0.000 1.212 24 P CA 0.636 63.410 63.100 -0.544 0.000 0.774 24 P CB 0.109 31.600 31.700 -0.349 0.000 0.999 25 Y N -4.275 115.932 120.300 -0.155 0.000 2.818 25 Y HA 0.696 5.246 4.550 -0.000 0.000 0.341 25 Y C -0.433 175.336 175.900 -0.219 0.000 1.283 25 Y CA -2.821 55.196 58.100 -0.139 0.000 1.075 25 Y CB -0.112 38.297 38.460 -0.084 0.000 1.370 25 Y HN -0.231 nan 8.280 nan 0.000 0.448 26 A N -0.082 122.792 122.820 0.089 0.000 2.327 26 A HA 0.336 4.656 4.320 -0.000 0.000 0.255 26 A C -0.131 177.464 177.584 0.020 0.000 1.099 26 A CA -0.203 51.802 52.037 -0.054 0.000 0.801 26 A CB -0.335 18.667 19.000 0.003 0.000 1.062 26 A HN 0.800 nan 8.150 nan 0.000 0.496 27 Y N 0.443 120.785 120.300 0.071 0.000 2.574 27 Y HA -0.102 4.448 4.550 -0.000 0.000 0.294 27 Y C 1.978 177.931 175.900 0.088 0.000 1.142 27 Y CA 1.580 59.723 58.100 0.072 0.000 1.314 27 Y CB -0.115 38.374 38.460 0.049 0.000 0.991 27 Y HN 0.798 nan 8.280 nan 0.000 0.555 28 N N -1.093 117.729 118.700 0.203 0.000 2.177 28 N HA 0.161 4.901 4.740 -0.000 0.000 0.218 28 N C 1.354 176.912 175.510 0.080 0.000 1.182 28 N CA 0.669 53.801 53.050 0.137 0.000 0.882 28 N CB -0.251 38.299 38.487 0.105 0.000 1.052 28 N HN 0.089 nan 8.380 nan 0.000 0.519 29 A N 0.963 123.817 122.820 0.058 0.000 2.070 29 A HA 0.057 4.377 4.320 -0.000 0.000 0.220 29 A C 1.942 179.473 177.584 -0.089 0.000 1.159 29 A CA 0.710 52.727 52.037 -0.033 0.000 0.656 29 A CB -0.407 18.548 19.000 -0.075 0.000 0.800 29 A HN 0.318 nan 8.150 nan 0.000 0.453 30 L N -0.320 120.872 121.223 -0.052 0.000 2.607 30 L HA 0.121 4.461 4.340 -0.000 0.000 0.228 30 L C 0.142 177.106 176.870 0.158 0.000 1.123 30 L CA -0.272 54.582 54.840 0.024 0.000 0.890 30 L CB -0.306 41.774 42.059 0.033 0.000 1.103 30 L HN 0.394 nan 8.230 nan 0.000 0.468 31 E N 2.342 122.594 120.200 0.086 0.000 2.404 31 E HA 0.033 4.383 4.350 -0.000 0.000 0.261 31 E C -1.602 174.928 176.600 -0.118 0.000 1.074 31 E CA -1.359 55.053 56.400 0.020 0.000 0.917 31 E CB 0.455 30.166 29.700 0.018 0.000 0.965 31 E HN -0.014 nan 8.360 nan 0.000 0.433 32 P HA 0.008 nan 4.420 nan 0.000 0.249 32 P C -0.304 176.821 177.300 -0.292 0.000 1.544 32 P CA 0.428 63.348 63.100 -0.300 0.000 0.932 32 P CB 0.001 31.513 31.700 -0.314 0.000 1.524 33 Y N 0.188 120.593 120.300 0.175 0.000 2.389 33 Y HA 0.277 4.827 4.550 -0.000 0.000 0.292 33 Y C 1.547 177.699 175.900 0.420 0.000 1.117 33 Y CA 0.410 58.679 58.100 0.282 0.000 1.195 33 Y CB 0.287 38.863 38.460 0.194 0.000 1.076 33 Y HN -0.127 nan 8.280 nan 0.000 0.548 34 I N 0.487 121.331 120.570 0.457 0.000 2.534 34 I HA 0.172 4.342 4.170 -0.000 0.000 0.286 34 I C -0.313 175.994 176.117 0.316 0.000 1.094 34 I CA -0.981 60.602 61.300 0.472 0.000 1.055 34 I CB 1.610 39.920 38.000 0.517 0.000 1.225 34 I HN -0.073 nan 8.210 nan 0.000 0.435 35 S N 4.320 120.181 115.700 0.269 0.000 2.566 35 S HA 0.224 4.694 4.470 -0.000 0.000 0.280 35 S C 1.301 176.017 174.600 0.193 0.000 1.343 35 S CA 0.171 58.479 58.200 0.180 0.000 1.036 35 S CB 1.571 64.852 63.200 0.135 0.000 0.866 35 S HN 0.742 nan 8.310 nan 0.000 0.526 36 A N 1.149 124.058 122.820 0.148 0.000 1.969 36 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 36 A C 2.152 179.793 177.584 0.094 0.000 1.169 36 A CA 1.502 53.632 52.037 0.154 0.000 0.635 36 A CB -1.044 18.037 19.000 0.135 0.000 0.810 36 A HN 1.031 nan 8.150 nan 0.000 0.445 37 E N -0.190 120.055 120.200 0.075 0.000 2.077 37 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 37 E C 0.728 177.374 176.600 0.076 0.000 0.989 37 E CA 0.330 56.753 56.400 0.038 0.000 0.800 37 E CB -0.185 29.543 29.700 0.046 0.000 0.746 37 E HN 0.644 nan 8.360 nan 0.000 0.452 41 L N 1.299 122.495 121.223 -0.046 0.000 1.990 41 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 41 L C 2.382 179.331 176.870 0.133 0.000 1.072 41 L CA 2.232 57.068 54.840 -0.006 0.000 0.755 41 L CB -0.745 41.339 42.059 0.041 0.000 0.889 41 L HN 0.481 nan 8.230 nan 0.000 0.432 42 H N -1.736 117.483 119.070 0.247 0.000 2.422 42 H HA -0.236 4.320 4.556 -0.000 0.000 0.298 42 H C 2.330 177.968 175.328 0.517 0.000 1.098 42 H CA 1.658 57.969 56.048 0.438 0.000 1.315 42 H CB 0.246 30.406 29.762 0.663 0.000 1.382 42 H HN 0.416 nan 8.280 nan 0.000 0.523 43 H N -0.223 119.043 119.070 0.326 0.000 2.300 43 H HA -0.027 4.529 4.556 -0.000 0.000 0.312 43 H C 2.081 177.462 175.328 0.089 0.000 1.057 43 H CA 0.749 56.917 56.048 0.199 0.000 1.380 43 H CB 0.469 30.213 29.762 -0.030 0.000 1.424 43 H HN 0.451 nan 8.280 nan 0.000 0.534 44 Q N 0.116 119.865 119.800 -0.084 0.000 2.119 44 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 44 Q C 2.037 177.917 176.000 -0.200 0.000 0.972 44 Q CA 0.873 56.552 55.803 -0.208 0.000 0.847 44 Q CB 0.386 29.033 28.738 -0.152 0.000 0.903 44 Q HN 0.258 nan 8.270 nan 0.000 0.433 45 K N -0.340 119.932 120.400 -0.212 0.000 2.102 45 K HA 0.047 4.367 4.320 -0.000 0.000 0.206 45 K C 2.001 178.363 176.600 -0.396 0.000 1.031 45 K CA 0.910 56.993 56.287 -0.339 0.000 0.962 45 K CB -0.496 31.707 32.500 -0.495 0.000 0.811 45 K HN 0.251 nan 8.250 nan 0.000 0.453 46 H N 0.314 119.250 119.070 -0.223 0.000 2.261 46 H HA -0.089 4.467 4.556 -0.000 0.000 0.301 46 H C 2.269 177.192 175.328 -0.676 0.000 1.067 46 H CA 1.747 57.517 56.048 -0.463 0.000 1.297 46 H CB -0.642 28.827 29.762 -0.488 0.000 1.377 46 H HN 0.458 nan 8.280 nan 0.000 0.492 47 H N 0.456 119.366 119.070 -0.266 0.000 2.319 47 H HA -0.202 4.354 4.556 -0.000 0.000 0.297 47 H C 2.506 177.736 175.328 -0.163 0.000 1.097 47 H CA 1.516 57.464 56.048 -0.167 0.000 1.285 47 H CB 0.360 30.264 29.762 0.235 0.000 1.368 47 H HN 0.163 nan 8.280 nan 0.000 0.495 48 Q N 0.540 120.291 119.800 -0.082 0.000 2.152 48 Q HA -0.098 4.242 4.340 -0.000 0.000 0.206 48 Q C 2.498 178.395 176.000 -0.173 0.000 0.985 48 Q CA 1.846 57.551 55.803 -0.164 0.000 0.863 48 Q CB -0.843 27.772 28.738 -0.204 0.000 0.904 48 Q HN 0.586 nan 8.270 nan 0.000 0.422 49 G N -1.150 107.482 108.800 -0.280 0.000 2.442 49 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 49 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 49 G C 0.828 175.598 174.900 -0.216 0.000 1.141 49 G CA 1.072 46.005 45.100 -0.279 0.000 0.763 49 G HN 0.418 nan 8.290 nan 0.000 0.554 50 Y N 0.511 120.826 120.300 0.024 0.000 2.220 50 Y HA 0.017 4.567 4.550 -0.000 0.000 0.291 50 Y C 2.973 178.837 175.900 -0.060 0.000 1.129 50 Y CA -0.000 58.121 58.100 0.035 0.000 1.161 50 Y CB -1.028 37.435 38.460 0.005 0.000 0.997 50 Y HN 0.034 nan 8.280 nan 0.000 0.522 51 V N 0.706 120.660 119.914 0.067 0.000 2.287 51 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 51 V C 2.033 178.071 176.094 -0.095 0.000 1.053 51 V CA 2.100 64.323 62.300 -0.129 0.000 1.027 51 V CB -0.676 31.031 31.823 -0.193 0.000 0.646 51 V HN 0.388 nan 8.190 nan 0.000 0.447 52 N N 0.984 119.617 118.700 -0.111 0.000 2.069 52 N HA -0.131 4.609 4.740 -0.000 0.000 0.191 52 N C 1.889 177.303 175.510 -0.160 0.000 1.031 52 N CA 1.737 54.716 53.050 -0.118 0.000 0.852 52 N CB -0.907 37.502 38.487 -0.129 0.000 1.018 52 N HN 0.509 nan 8.380 nan 0.000 0.423 53 G N 0.207 108.789 108.800 -0.362 0.000 2.418 53 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.217 53 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.217 53 G C 1.621 176.464 174.900 -0.095 0.000 1.158 53 G CA 1.138 45.841 45.100 -0.660 0.000 0.771 53 G HN 0.460 nan 8.290 nan 0.000 0.545 54 A N 1.289 124.112 122.820 0.006 0.000 1.902 54 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 54 A C 2.291 179.945 177.584 0.118 0.000 1.181 54 A CA 1.830 53.917 52.037 0.084 0.000 0.623 54 A CB -0.421 18.536 19.000 -0.072 0.000 0.818 54 A HN 0.346 nan 8.150 nan 0.000 0.443 55 N N 0.507 119.267 118.700 0.099 0.000 2.142 55 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 55 N C 1.919 177.474 175.510 0.075 0.000 1.023 55 N CA 1.485 54.600 53.050 0.108 0.000 0.852 55 N CB -0.594 37.931 38.487 0.063 0.000 0.998 55 N HN 0.465 nan 8.380 nan 0.000 0.424 56 A N 1.212 124.059 122.820 0.046 0.000 1.908 56 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 56 A C 2.398 180.030 177.584 0.079 0.000 1.181 56 A CA 2.046 54.112 52.037 0.049 0.000 0.627 56 A CB -0.846 18.172 19.000 0.029 0.000 0.818 56 A HN 0.323 nan 8.150 nan 0.000 0.445 57 A N -0.394 122.492 122.820 0.109 0.000 1.902 57 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 57 A C 2.157 179.805 177.584 0.107 0.000 1.181 57 A CA 1.489 53.597 52.037 0.119 0.000 0.623 57 A CB -0.599 18.495 19.000 0.155 0.000 0.818 57 A HN 0.473 nan 8.150 nan 0.000 0.443 58 L N -0.944 120.350 121.223 0.119 0.000 2.141 58 L HA -0.155 4.184 4.340 -0.000 0.000 0.209 58 L C 2.566 179.496 176.870 0.099 0.000 1.094 58 L CA 1.497 56.410 54.840 0.121 0.000 0.763 58 L CB -0.332 41.817 42.059 0.149 0.000 0.908 58 L HN 0.427 nan 8.230 nan 0.000 0.437 59 E N 0.659 120.910 120.200 0.084 0.000 2.208 59 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 59 E C 2.007 178.654 176.600 0.079 0.000 0.988 59 E CA 1.250 57.692 56.400 0.070 0.000 0.828 59 E CB 0.124 29.856 29.700 0.053 0.000 0.763 59 E HN 0.298 nan 8.360 nan 0.000 0.478 60 K N -0.393 120.057 120.400 0.083 0.000 2.116 60 K HA 0.015 4.335 4.320 -0.000 0.000 0.203 60 K C 2.133 178.810 176.600 0.127 0.000 1.052 60 K CA 0.904 57.243 56.287 0.087 0.000 0.952 60 K CB -0.031 32.506 32.500 0.062 0.000 0.729 60 K HN 0.151 nan 8.250 nan 0.000 0.446 61 L N 0.996 122.295 121.223 0.128 0.000 2.056 61 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 61 L C 2.614 179.614 176.870 0.218 0.000 1.078 61 L CA 1.225 56.177 54.840 0.187 0.000 0.749 61 L CB -0.287 41.859 42.059 0.145 0.000 0.901 61 L HN 0.256 nan 8.230 nan 0.000 0.433 62 E N 0.433 120.716 120.200 0.140 0.000 2.038 62 E HA -0.289 4.061 4.350 -0.000 0.000 0.195 62 E C 2.133 178.789 176.600 0.094 0.000 1.000 62 E CA 1.436 57.897 56.400 0.100 0.000 0.803 62 E CB 0.168 29.910 29.700 0.070 0.000 0.750 62 E HN 0.139 nan 8.360 nan 0.000 0.448 63 K N 0.111 120.574 120.400 0.106 0.000 2.044 63 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 63 K C 1.783 178.454 176.600 0.118 0.000 1.049 63 K CA 1.529 57.872 56.287 0.094 0.000 0.927 63 K CB -0.670 31.890 32.500 0.100 0.000 0.713 63 K HN 0.194 nan 8.250 nan 0.000 0.443 64 F N 1.355 121.319 119.950 0.023 0.000 2.095 64 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 64 F C 1.774 177.586 175.800 0.020 0.000 1.104 64 F CA 1.610 59.623 58.000 0.022 0.000 1.232 64 F CB -0.135 38.880 39.000 0.026 0.000 0.987 64 F HN -0.092 nan 8.300 nan 0.000 0.475 65 R N 0.139 120.573 120.500 -0.108 0.000 2.189 65 R HA -0.070 4.270 4.340 -0.000 0.000 0.223 65 R C 1.582 177.789 176.300 -0.154 0.000 1.092 65 R CA 1.187 57.171 56.100 -0.192 0.000 0.989 65 R CB -0.253 30.033 30.300 -0.022 0.000 0.876 65 R HN 0.268 nan 8.270 nan 0.000 0.457 66 K N -0.244 120.104 120.400 -0.088 0.000 2.476 66 K HA 0.112 4.432 4.320 -0.000 0.000 0.196 66 K C 0.818 177.371 176.600 -0.079 0.000 1.025 66 K CA 0.423 56.673 56.287 -0.061 0.000 1.138 66 K CB 0.714 33.203 32.500 -0.019 0.000 0.860 66 K HN 0.306 nan 8.250 nan 0.000 0.515 67 G N 1.876 110.589 108.800 -0.145 0.000 2.205 67 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.269 67 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.269 67 G C 0.648 175.518 174.900 -0.050 0.000 0.977 67 G CA 0.917 45.940 45.100 -0.128 0.000 0.652 67 G HN 0.532 nan 8.290 nan 0.000 0.539 68 E N 0.089 120.276 120.200 -0.022 0.000 2.418 68 E HA 0.389 4.739 4.350 -0.000 0.000 0.197 68 E C 1.230 177.855 176.600 0.043 0.000 1.026 68 E CA 0.698 57.105 56.400 0.012 0.000 0.862 68 E CB 0.066 29.777 29.700 0.017 0.000 0.799 68 E HN 0.976 nan 8.360 nan 0.000 0.518 69 A N 0.017 122.883 122.820 0.076 0.000 2.581 69 A HA 0.379 4.699 4.320 -0.000 0.000 0.290 69 A C -1.051 176.673 177.584 0.234 0.000 1.119 69 A CA -0.858 51.254 52.037 0.126 0.000 0.670 69 A CB 1.381 20.455 19.000 0.122 0.000 1.280 69 A HN -0.123 nan 8.150 nan 0.000 0.425 70 Q N -0.448 119.471 119.800 0.199 0.000 2.199 70 Q HA 0.752 5.092 4.340 -0.000 0.000 0.205 70 Q C -1.066 175.011 176.000 0.128 0.000 1.001 70 Q CA -0.432 55.502 55.803 0.220 0.000 1.019 70 Q CB 1.965 30.768 28.738 0.108 0.000 1.132 70 Q HN 0.763 nan 8.270 nan 0.000 0.530 71 I N 0.363 120.897 120.570 -0.061 0.000 2.752 71 I HA 0.043 4.213 4.170 -0.000 0.000 0.290 71 I C -1.708 174.268 176.117 -0.235 0.000 1.507 71 I CA -0.352 60.798 61.300 -0.250 0.000 1.038 71 I CB 2.191 39.781 38.000 -0.683 0.000 1.390 71 I HN 0.481 nan 8.210 nan 0.000 0.435 72 D N 7.320 127.630 120.400 -0.150 0.000 2.468 72 D HA 0.112 4.752 4.640 -0.000 0.000 0.218 72 D C 0.928 177.147 176.300 -0.136 0.000 1.155 72 D CA -0.227 53.707 54.000 -0.110 0.000 0.924 72 D CB 1.013 41.778 40.800 -0.060 0.000 1.029 72 D HN 0.549 nan 8.370 nan 0.000 0.515 73 I N 4.465 124.928 120.570 -0.179 0.000 2.248 73 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 73 I C 2.282 178.350 176.117 -0.082 0.000 1.107 73 I CA 1.423 62.623 61.300 -0.165 0.000 1.373 73 I CB -0.145 37.761 38.000 -0.158 0.000 1.055 73 I HN 0.395 nan 8.210 nan 0.000 0.418 74 R N 0.105 120.570 120.500 -0.059 0.000 2.075 74 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 74 R C 2.273 178.557 176.300 -0.026 0.000 1.126 74 R CA 1.379 57.459 56.100 -0.033 0.000 0.963 74 R CB -0.378 29.906 30.300 -0.027 0.000 0.858 74 R HN 0.421 nan 8.270 nan 0.000 0.435 75 A N 0.239 123.039 122.820 -0.032 0.000 1.877 75 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 75 A C 2.221 179.802 177.584 -0.006 0.000 1.186 75 A CA 1.691 53.716 52.037 -0.020 0.000 0.620 75 A CB -0.569 18.419 19.000 -0.021 0.000 0.822 75 A HN 0.222 nan 8.150 nan 0.000 0.443 76 V N 0.130 120.034 119.914 -0.016 0.000 2.427 76 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 76 V C 2.447 178.557 176.094 0.028 0.000 1.051 76 V CA 1.631 63.936 62.300 0.009 0.000 1.048 76 V CB -0.769 31.044 31.823 -0.017 0.000 0.666 76 V HN 0.531 nan 8.190 nan 0.000 0.456 77 L N -0.668 120.560 121.223 0.009 0.000 2.217 77 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 77 L C 2.749 179.643 176.870 0.039 0.000 1.107 77 L CA 1.178 56.034 54.840 0.026 0.000 0.783 77 L CB -0.474 41.592 42.059 0.012 0.000 0.919 77 L HN 0.259 nan 8.230 nan 0.000 0.442 78 R N -0.088 120.429 120.500 0.028 0.000 2.073 78 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 78 R C 1.856 178.187 176.300 0.051 0.000 1.120 78 R CA 1.263 57.382 56.100 0.031 0.000 0.967 78 R CB -0.165 30.136 30.300 0.002 0.000 0.862 78 R HN 0.287 nan 8.270 nan 0.000 0.436 79 D N 0.930 121.360 120.400 0.051 0.000 2.084 79 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 79 D C 1.832 178.227 176.300 0.158 0.000 0.990 79 D CA 0.914 54.962 54.000 0.081 0.000 0.826 79 D CB -0.344 40.541 40.800 0.141 0.000 0.971 79 D HN 0.015 nan 8.370 nan 0.000 0.453 80 L N 0.810 122.124 121.223 0.152 0.000 1.990 80 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 80 L C 2.307 179.244 176.870 0.110 0.000 1.072 80 L CA 2.007 56.935 54.840 0.146 0.000 0.755 80 L CB -1.200 40.920 42.059 0.100 0.000 0.889 80 L HN -0.025 nan 8.230 nan 0.000 0.432 81 S N -1.399 114.356 115.700 0.092 0.000 2.370 81 S HA -0.279 4.191 4.470 -0.000 0.000 0.226 81 S C 2.054 176.714 174.600 0.099 0.000 1.033 81 S CA 1.671 59.916 58.200 0.075 0.000 1.011 81 S CB -0.761 62.487 63.200 0.079 0.000 0.852 81 S HN 0.555 nan 8.310 nan 0.000 0.457 82 F N 1.409 121.350 119.950 -0.016 0.000 2.084 82 F HA -0.013 4.514 4.527 -0.000 0.000 0.296 82 F C 2.120 177.933 175.800 0.022 0.000 1.111 82 F CA 2.240 60.235 58.000 -0.009 0.000 1.224 82 F CB -0.811 38.120 39.000 -0.115 0.000 0.991 82 F HN 0.358 nan 8.300 nan 0.000 0.471 83 H N -0.790 118.363 119.070 0.138 0.000 2.357 83 H HA -0.129 4.427 4.556 -0.000 0.000 0.301 83 H C 2.002 177.256 175.328 -0.124 0.000 1.082 83 H CA 1.296 57.355 56.048 0.019 0.000 1.342 83 H CB -0.231 29.667 29.762 0.226 0.000 1.389 83 H HN 0.311 nan 8.280 nan 0.000 0.511 84 L N 1.133 122.356 121.223 0.000 0.000 2.046 84 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 84 L C 1.363 178.119 176.870 -0.190 0.000 1.077 84 L CA 1.756 56.505 54.840 -0.152 0.000 0.747 84 L CB -0.567 41.391 42.059 -0.167 0.000 0.896 84 L HN 0.156 nan 8.230 nan 0.000 0.432 85 N N -0.567 118.007 118.700 -0.211 0.000 2.188 85 N HA -0.084 4.656 4.740 -0.000 0.000 0.184 85 N C 1.809 177.033 175.510 -0.478 0.000 1.018 85 N CA 1.152 54.035 53.050 -0.279 0.000 0.858 85 N CB -0.507 37.902 38.487 -0.129 0.000 0.989 85 N HN 0.495 nan 8.380 nan 0.000 0.426 86 G N -0.015 108.340 108.800 -0.741 0.000 2.446 86 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.217 86 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.217 86 G C 1.403 176.007 174.900 -0.493 0.000 1.168 86 G CA 1.362 45.627 45.100 -1.391 0.000 0.771 86 G HN 0.398 nan 8.290 nan 0.000 0.551 87 H N 0.815 119.714 119.070 -0.285 0.000 2.293 87 H HA 0.070 4.626 4.556 -0.000 0.000 0.300 87 H C 2.537 177.807 175.328 -0.097 0.000 1.082 87 H CA 1.582 57.604 56.048 -0.043 0.000 1.308 87 H CB -0.332 29.449 29.762 0.033 0.000 1.375 87 H HN 0.339 nan 8.280 nan 0.000 0.495 88 I N -0.079 120.302 120.570 -0.316 0.000 2.142 88 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 88 I C 2.414 178.292 176.117 -0.399 0.000 1.078 88 I CA 1.239 62.322 61.300 -0.362 0.000 1.343 88 I CB -0.307 37.514 38.000 -0.298 0.000 1.046 88 I HN 0.248 nan 8.210 nan 0.000 0.405 89 L N -0.400 120.497 121.223 -0.542 0.000 2.046 89 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 89 L C 2.603 179.056 176.870 -0.696 0.000 1.077 89 L CA 1.560 55.911 54.840 -0.816 0.000 0.747 89 L CB -0.913 40.240 42.059 -1.510 0.000 0.896 89 L HN 0.307 nan 8.230 nan 0.000 0.432 90 H N -1.082 117.644 119.070 -0.574 0.000 2.389 90 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 90 H C 2.540 177.584 175.328 -0.473 0.000 1.081 90 H CA 1.408 57.098 56.048 -0.596 0.000 1.345 90 H CB 0.051 29.252 29.762 -0.936 0.000 1.393 90 H HN 0.161 nan 8.280 nan 0.000 0.520 91 S N -0.227 115.395 115.700 -0.131 0.000 2.399 91 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 91 S C 2.034 176.644 174.600 0.016 0.000 1.022 91 S CA 1.084 59.335 58.200 0.085 0.000 0.983 91 S CB -0.083 63.071 63.200 -0.078 0.000 0.803 91 S HN 0.333 nan 8.310 nan 0.000 0.480 92 I N -0.234 120.279 120.570 -0.095 0.000 2.703 92 I HA -0.025 4.145 4.170 -0.000 0.000 0.259 92 I C 1.975 178.105 176.117 0.022 0.000 1.151 92 I CA 0.526 61.800 61.300 -0.044 0.000 1.470 92 I CB -0.197 37.746 38.000 -0.096 0.000 1.112 92 I HN 0.197 nan 8.210 nan 0.000 0.437 93 F N 1.315 121.117 119.950 -0.246 0.000 2.095 93 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 93 F C 2.015 177.795 175.800 -0.033 0.000 1.104 93 F CA 1.482 59.361 58.000 -0.201 0.000 1.232 93 F CB -0.590 38.148 39.000 -0.436 0.000 0.987 93 F HN 0.029 nan 8.300 nan 0.000 0.475 94 W N 1.493 122.841 121.300 0.080 0.000 2.354 94 W HA -0.139 4.521 4.660 -0.000 0.000 0.315 94 W C -0.200 176.313 176.519 -0.010 0.000 1.206 94 W CA 0.829 58.155 57.345 -0.032 0.000 1.290 94 W CB -2.219 27.212 29.460 -0.049 0.000 1.152 94 W HN 0.023 nan 8.180 nan 0.000 0.489 95 P HA -0.099 nan 4.420 nan 0.000 0.233 95 P C -0.110 177.235 177.300 0.076 0.000 1.167 95 P CA 1.096 64.272 63.100 0.126 0.000 0.770 95 P CB -0.237 31.514 31.700 0.085 0.000 0.837 99 P HA 0.234 nan 4.420 nan 0.000 0.266 99 P C -2.461 174.797 177.300 -0.071 0.000 1.186 99 P CA -0.072 62.933 63.100 -0.158 0.000 0.767 99 P CB -0.286 31.355 31.700 -0.100 0.000 0.820 100 P HA -0.026 nan 4.420 nan 0.000 0.263 100 P C 1.009 178.316 177.300 0.011 0.000 1.175 100 P CA 1.738 64.853 63.100 0.026 0.000 0.761 100 P CB 0.035 31.822 31.700 0.146 0.000 0.794 101 G N 3.000 111.801 108.800 0.002 0.000 2.981 101 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.198 101 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.198 101 G C 1.164 176.064 174.900 -0.001 0.000 1.806 101 G CA 0.290 45.394 45.100 0.006 0.000 1.374 101 G HN 0.552 nan 8.290 nan 0.000 0.555 102 K N 1.560 121.953 120.400 -0.011 0.000 2.167 102 K HA 0.320 4.640 4.320 -0.000 0.000 0.203 102 K C 1.364 177.949 176.600 -0.025 0.000 1.052 102 K CA 1.216 57.498 56.287 -0.008 0.000 0.956 102 K CB -0.243 32.253 32.500 -0.007 0.000 0.735 102 K HN 0.604 nan 8.250 nan 0.000 0.451 103 G N -0.427 108.333 108.800 -0.066 0.000 2.434 103 G HA2 0.540 4.500 3.960 -0.000 0.000 0.330 103 G HA3 0.540 4.500 3.960 -0.000 0.000 0.330 103 G C -0.362 174.484 174.900 -0.091 0.000 1.155 103 G CA -0.161 44.861 45.100 -0.130 0.000 0.917 103 G HN 0.460 nan 8.290 nan 0.000 0.493 104 G N -1.222 107.522 108.800 -0.093 0.000 2.631 104 G HA2 0.539 4.499 3.960 -0.000 0.000 0.504 104 G HA3 0.539 4.499 3.960 -0.000 0.000 0.504 104 G C 0.704 175.704 174.900 0.168 0.000 1.306 104 G CA 0.446 45.548 45.100 0.004 0.000 0.897 104 G HN 2.839 nan 8.290 nan 0.000 0.520 105 G N -0.855 108.022 108.800 0.128 0.000 2.697 105 G HA2 0.107 4.067 3.960 -0.000 0.000 0.240 105 G HA3 0.107 4.067 3.960 -0.000 0.000 0.240 105 G C 0.040 174.899 174.900 -0.067 0.000 1.346 105 G CA 0.777 45.906 45.100 0.049 0.000 0.887 105 G HN 1.331 nan 8.290 nan 0.000 0.569 106 K N 1.318 121.494 120.400 -0.374 0.000 2.095 106 K HA 0.548 4.868 4.320 -0.000 0.000 0.252 106 K C -2.024 173.884 176.600 -1.153 0.000 0.977 106 K CA -1.260 54.427 56.287 -0.999 0.000 0.900 106 K CB 1.769 33.798 32.500 -0.785 0.000 1.060 106 K HN 0.492 nan 8.250 nan 0.000 0.449 107 P HA 0.177 nan 4.420 nan 0.000 0.276 107 P C -0.479 176.426 177.300 -0.659 0.000 1.252 107 P CA -0.290 62.028 63.100 -1.302 0.000 0.802 107 P CB 1.306 31.994 31.700 -1.687 0.000 1.035 108 G N -1.188 107.384 108.800 -0.380 0.000 3.247 108 G HA2 0.588 4.548 3.960 -0.000 0.000 0.199 108 G HA3 0.588 4.548 3.960 -0.000 0.000 0.199 108 G C 0.226 175.029 174.900 -0.162 0.000 1.172 108 G CA -0.172 44.785 45.100 -0.239 0.000 0.844 108 G HN 0.745 nan 8.290 nan 0.000 0.619 109 G N -0.154 108.584 108.800 -0.104 0.000 2.564 109 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.309 109 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.309 109 G C 1.167 176.027 174.900 -0.066 0.000 1.320 109 G CA 0.827 45.886 45.100 -0.068 0.000 0.941 109 G HN 0.657 nan 8.290 nan 0.000 0.543 110 K N -0.914 119.463 120.400 -0.039 0.000 2.057 110 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 110 K C 2.588 179.178 176.600 -0.017 0.000 1.049 110 K CA 1.584 57.856 56.287 -0.025 0.000 0.931 110 K CB -0.484 32.007 32.500 -0.014 0.000 0.714 110 K HN 0.446 nan 8.250 nan 0.000 0.440 111 I N 1.422 121.982 120.570 -0.017 0.000 2.286 111 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 111 I C 2.004 178.059 176.117 -0.103 0.000 1.115 111 I CA 1.306 62.601 61.300 -0.009 0.000 1.392 111 I CB -0.482 37.548 38.000 0.050 0.000 1.065 111 I HN 0.107 nan 8.210 nan 0.000 0.418 112 A N -0.129 122.581 122.820 -0.183 0.000 1.930 112 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 112 A C 1.966 179.476 177.584 -0.124 0.000 1.175 112 A CA 1.913 53.802 52.037 -0.246 0.000 0.627 112 A CB -0.781 18.046 19.000 -0.288 0.000 0.815 112 A HN 0.498 nan 8.150 nan 0.000 0.443 113 D N 0.317 120.668 120.400 -0.082 0.000 2.084 113 D HA -0.108 4.532 4.640 -0.000 0.000 0.196 113 D C 1.995 178.277 176.300 -0.029 0.000 0.985 113 D CA 1.078 55.045 54.000 -0.055 0.000 0.826 113 D CB -0.520 40.251 40.800 -0.049 0.000 0.978 113 D HN 0.418 nan 8.370 nan 0.000 0.456 114 L N 0.608 121.848 121.223 0.028 0.000 2.083 114 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 114 L C 2.610 179.630 176.870 0.250 0.000 1.083 114 L CA 0.577 55.496 54.840 0.132 0.000 0.752 114 L CB -0.251 41.979 42.059 0.285 0.000 0.899 114 L HN 0.009 nan 8.230 nan 0.000 0.433 115 I N -0.111 120.572 120.570 0.189 0.000 2.226 115 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 115 I C 2.255 178.575 176.117 0.339 0.000 1.100 115 I CA 1.166 62.637 61.300 0.284 0.000 1.374 115 I CB -0.284 37.648 38.000 -0.113 0.000 1.057 115 I HN 0.374 nan 8.210 nan 0.000 0.413 116 N N 0.775 119.552 118.700 0.128 0.000 2.142 116 N HA -0.215 4.525 4.740 -0.000 0.000 0.186 116 N C 1.783 177.310 175.510 0.028 0.000 1.023 116 N CA 1.101 54.206 53.050 0.092 0.000 0.852 116 N CB -0.291 38.205 38.487 0.015 0.000 0.998 116 N HN 0.364 nan 8.380 nan 0.000 0.424 117 K N 0.148 120.486 120.400 -0.103 0.000 2.032 117 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 117 K C 1.383 177.744 176.600 -0.397 0.000 1.048 117 K CA 1.316 57.404 56.287 -0.333 0.000 0.927 117 K CB -0.083 32.045 32.500 -0.619 0.000 0.712 117 K HN 0.022 nan 8.250 nan 0.000 0.441 118 F N -0.996 118.933 119.950 -0.036 0.000 2.473 118 F HA 0.118 4.645 4.527 -0.000 0.000 0.294 118 F C 1.219 176.752 175.800 -0.444 0.000 1.103 118 F CA 0.379 58.212 58.000 -0.278 0.000 1.442 118 F CB 0.193 38.922 39.000 -0.453 0.000 1.097 118 F HN -0.053 nan 8.300 nan 0.000 0.547 119 F N -1.217 118.893 119.950 0.267 0.000 2.682 119 F HA 0.466 4.993 4.527 -0.000 0.000 0.308 119 F C 1.862 177.743 175.800 0.136 0.000 1.093 119 F CA 0.326 58.462 58.000 0.227 0.000 1.244 119 F CB 0.204 39.396 39.000 0.321 0.000 1.052 119 F HN 0.043 nan 8.300 nan 0.000 0.573 120 G N 0.670 109.600 108.800 0.216 0.000 2.640 120 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.226 120 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.226 120 G C 0.359 175.335 174.900 0.127 0.000 1.222 120 G CA 0.281 45.458 45.100 0.128 0.000 0.729 120 G HN 0.814 nan 8.290 nan 0.000 0.516 121 S N -1.432 114.378 115.700 0.182 0.000 2.587 121 S HA 0.611 5.081 4.470 -0.000 0.000 0.269 121 S C 0.267 174.980 174.600 0.189 0.000 1.154 121 S CA 0.399 58.686 58.200 0.144 0.000 0.824 121 S CB 1.018 64.269 63.200 0.085 0.000 1.118 121 S HN 1.386 nan 8.310 nan 0.000 0.462 122 F N 1.936 121.883 119.950 -0.004 0.000 2.216 122 F HA 0.092 4.619 4.527 -0.000 0.000 0.300 122 F C 1.856 177.652 175.800 -0.007 0.000 1.085 122 F CA 2.022 59.999 58.000 -0.038 0.000 1.326 122 F CB -0.575 38.320 39.000 -0.174 0.000 1.027 122 F HN 0.739 nan 8.300 nan 0.000 0.497 123 E N 0.557 120.633 120.200 -0.207 0.000 2.051 123 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 123 E C 2.071 178.519 176.600 -0.253 0.000 0.991 123 E CA 1.600 57.811 56.400 -0.316 0.000 0.799 123 E CB -0.399 29.223 29.700 -0.130 0.000 0.748 123 E HN 0.248 nan 8.360 nan 0.000 0.449 124 K N 0.375 120.730 120.400 -0.076 0.000 2.025 124 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 124 K C 1.864 178.448 176.600 -0.027 0.000 1.049 124 K CA 1.054 57.342 56.287 0.001 0.000 0.933 124 K CB -0.695 31.882 32.500 0.128 0.000 0.714 124 K HN 0.171 nan 8.250 nan 0.000 0.438 125 F N 1.723 121.556 119.950 -0.196 0.000 2.065 125 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 125 F C 2.028 177.630 175.800 -0.330 0.000 1.112 125 F CA 2.423 60.133 58.000 -0.484 0.000 1.212 125 F CB -0.489 38.147 39.000 -0.607 0.000 0.975 125 F HN 0.099 nan 8.300 nan 0.000 0.476 126 K N 0.301 120.290 120.400 -0.685 0.000 2.152 126 K HA -0.257 4.063 4.320 -0.000 0.000 0.206 126 K C 2.261 178.634 176.600 -0.380 0.000 1.048 126 K CA 1.732 57.511 56.287 -0.847 0.000 0.933 126 K CB -0.397 31.270 32.500 -1.389 0.000 0.721 126 K HN 0.587 nan 8.250 nan 0.000 0.447 127 E N 0.657 120.681 120.200 -0.294 0.000 2.028 127 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 127 E C 1.932 178.488 176.600 -0.073 0.000 0.988 127 E CA 1.362 57.681 56.400 -0.135 0.000 0.799 127 E CB -0.010 29.634 29.700 -0.093 0.000 0.755 127 E HN 0.396 nan 8.360 nan 0.000 0.447 128 E N -0.448 119.702 120.200 -0.083 0.000 2.058 128 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 128 E C 1.975 178.539 176.600 -0.060 0.000 0.997 128 E CA 1.194 57.576 56.400 -0.030 0.000 0.801 128 E CB -0.256 29.485 29.700 0.069 0.000 0.746 128 E HN 0.253 nan 8.360 nan 0.000 0.450 129 F N 0.941 120.700 119.950 -0.317 0.000 2.102 129 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 129 F C 2.476 178.242 175.800 -0.056 0.000 1.105 129 F CA 1.775 59.638 58.000 -0.227 0.000 1.239 129 F CB -0.302 38.472 39.000 -0.376 0.000 0.991 129 F HN -0.021 nan 8.300 nan 0.000 0.474 130 S N -0.229 115.663 115.700 0.320 0.000 2.368 130 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 130 S C 1.874 176.483 174.600 0.015 0.000 1.030 130 S CA 1.090 59.434 58.200 0.240 0.000 0.999 130 S CB -0.332 63.059 63.200 0.317 0.000 0.844 130 S HN 0.400 nan 8.310 nan 0.000 0.459 131 Q N 1.016 120.808 119.800 -0.014 0.000 2.119 131 Q HA 0.099 4.439 4.340 -0.000 0.000 0.201 131 Q C 2.438 178.379 176.000 -0.099 0.000 0.972 131 Q CA 1.328 57.102 55.803 -0.049 0.000 0.847 131 Q CB -0.756 27.962 28.738 -0.034 0.000 0.903 131 Q HN 0.569 nan 8.270 nan 0.000 0.433 132 A N 0.741 123.472 122.820 -0.149 0.000 1.933 132 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 132 A C 2.261 179.699 177.584 -0.243 0.000 1.175 132 A CA 1.839 53.755 52.037 -0.201 0.000 0.628 132 A CB -0.536 18.298 19.000 -0.277 0.000 0.814 132 A HN 0.348 nan 8.150 nan 0.000 0.444 133 A N -0.295 122.344 122.820 -0.302 0.000 1.897 133 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 133 A C 2.029 179.492 177.584 -0.202 0.000 1.181 133 A CA 1.509 53.369 52.037 -0.296 0.000 0.620 133 A CB -0.323 18.460 19.000 -0.361 0.000 0.821 133 A HN 0.494 nan 8.150 nan 0.000 0.443 134 K N -0.036 120.273 120.400 -0.152 0.000 2.439 134 K HA 0.025 4.345 4.320 -0.000 0.000 0.197 134 K C 0.376 176.914 176.600 -0.105 0.000 1.041 134 K CA 0.736 56.952 56.287 -0.119 0.000 0.970 134 K CB 0.030 32.483 32.500 -0.078 0.000 0.773 134 K HN 0.363 nan 8.250 nan 0.000 0.479 135 N N 0.520 119.153 118.700 -0.112 0.000 2.204 135 N HA 0.044 4.784 4.740 -0.000 0.000 0.219 135 N C -0.582 174.863 175.510 -0.109 0.000 1.151 135 N CA 0.028 53.021 53.050 -0.096 0.000 0.867 135 N CB 1.010 39.449 38.487 -0.080 0.000 1.043 135 N HN -0.138 nan 8.380 nan 0.000 0.516 136 V N 1.792 121.627 119.914 -0.133 0.000 2.673 136 V HA -0.048 4.072 4.120 -0.000 0.000 0.303 136 V C 0.854 176.865 176.094 -0.138 0.000 1.046 136 V CA 0.019 62.233 62.300 -0.143 0.000 1.126 136 V CB 0.885 32.606 31.823 -0.171 0.000 0.934 136 V HN 0.214 nan 8.190 nan 0.000 0.487 137 E N 4.292 124.412 120.200 -0.133 0.000 2.089 137 E HA 0.504 4.854 4.350 -0.000 0.000 0.284 137 E C 0.517 177.014 176.600 -0.171 0.000 1.023 137 E CA 0.600 56.922 56.400 -0.129 0.000 0.819 137 E CB 0.307 29.944 29.700 -0.105 0.000 1.076 137 E HN 0.998 nan 8.360 nan 0.000 0.396 138 G N 2.078 110.766 108.800 -0.187 0.000 2.568 138 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.222 138 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.222 138 G C -0.187 174.491 174.900 -0.370 0.000 1.321 138 G CA -0.449 44.495 45.100 -0.260 0.000 0.893 138 G HN 1.095 nan 8.290 nan 0.000 0.569 139 V N -0.931 118.619 119.914 -0.607 0.000 2.785 139 V HA 0.965 5.084 4.120 -0.000 0.000 0.300 139 V C 1.054 176.606 176.094 -0.902 0.000 1.062 139 V CA 1.064 62.767 62.300 -0.996 0.000 1.029 139 V CB 0.812 31.480 31.823 -1.924 0.000 1.024 139 V HN 2.856 nan 8.190 nan 0.000 0.477 140 G N 1.983 110.329 108.800 -0.757 0.000 2.399 140 G HA2 0.410 4.370 3.960 -0.000 0.000 0.256 140 G HA3 0.410 4.370 3.960 -0.000 0.000 0.256 140 G C -2.156 172.641 174.900 -0.171 0.000 1.236 140 G CA -0.444 44.544 45.100 -0.187 0.000 0.914 140 G HN 0.906 nan 8.290 nan 0.000 0.482 141 W N -0.668 120.572 121.300 -0.100 0.000 3.047 141 W HA 0.810 5.470 4.660 -0.000 0.000 0.341 141 W C -0.065 176.298 176.519 -0.261 0.000 1.225 141 W CA -0.308 56.938 57.345 -0.164 0.000 1.150 141 W CB 2.006 31.381 29.460 -0.142 0.000 1.470 141 W HN 1.073 nan 8.180 nan 0.000 0.578 142 A N 2.167 124.940 122.820 -0.079 0.000 2.330 142 A HA 0.895 5.215 4.320 -0.000 0.000 0.313 142 A C -1.066 176.365 177.584 -0.255 0.000 1.124 142 A CA -0.741 51.046 52.037 -0.417 0.000 0.774 142 A CB 0.474 18.934 19.000 -0.900 0.000 1.198 142 A HN 0.725 nan 8.150 nan 0.000 0.465 143 I N -0.003 120.484 120.570 -0.138 0.000 2.828 143 I HA 0.814 4.984 4.170 -0.000 0.000 0.302 143 I C -1.413 174.885 176.117 0.302 0.000 1.101 143 I CA -1.233 60.160 61.300 0.156 0.000 1.031 143 I CB 2.088 40.147 38.000 0.098 0.000 1.231 143 I HN 0.498 nan 8.210 nan 0.000 0.427 144 L N 6.726 128.248 121.223 0.498 0.000 2.305 144 L HA 0.789 5.129 4.340 -0.000 0.000 0.284 144 L C -0.583 176.492 176.870 0.342 0.000 1.013 144 L CA -0.364 54.787 54.840 0.518 0.000 0.819 144 L CB 1.529 43.997 42.059 0.682 0.000 1.227 144 L HN 0.659 nan 8.230 nan 0.000 0.417 145 V N 2.457 122.539 119.914 0.279 0.000 3.074 145 V HA 0.581 4.701 4.120 -0.000 0.000 0.314 145 V C -1.301 174.926 176.094 0.222 0.000 1.117 145 V CA -0.918 61.510 62.300 0.213 0.000 1.014 145 V CB 1.619 33.526 31.823 0.140 0.000 1.057 145 V HN 0.734 nan 8.190 nan 0.000 0.438 146 Y N 1.390 121.736 120.300 0.075 0.000 2.353 146 Y HA 0.553 5.103 4.550 -0.000 0.000 0.340 146 Y C 0.214 176.123 175.900 0.015 0.000 0.972 146 Y CA -0.667 57.458 58.100 0.042 0.000 1.157 146 Y CB 1.233 39.725 38.460 0.055 0.000 1.157 146 Y HN 0.903 nan 8.280 nan 0.000 0.495 147 E N 8.921 128.825 120.200 -0.493 0.000 2.052 147 E HA 0.186 4.536 4.350 -0.000 0.000 0.283 147 E C -2.138 174.067 176.600 -0.657 0.000 1.071 147 E CA -2.168 53.984 56.400 -0.413 0.000 0.851 147 E CB 1.486 31.012 29.700 -0.291 0.000 1.066 147 E HN 0.545 nan 8.360 nan 0.000 0.396 148 P HA -0.148 nan 4.420 nan 0.000 0.216 148 P C 1.486 178.689 177.300 -0.161 0.000 1.153 148 P CA 0.363 63.310 63.100 -0.254 0.000 0.848 148 P CB 0.235 31.911 31.700 -0.041 0.000 0.787 149 L N -0.092 121.056 121.223 -0.126 0.000 2.013 149 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 149 L C 1.509 178.334 176.870 -0.075 0.000 1.073 149 L CA 2.140 56.935 54.840 -0.075 0.000 0.753 149 L CB -0.977 41.045 42.059 -0.062 0.000 0.890 149 L HN -0.090 nan 8.230 nan 0.000 0.432 150 E N -0.354 119.777 120.200 -0.116 0.000 2.624 150 E HA 0.121 4.471 4.350 -0.000 0.000 0.210 150 E C -0.533 176.007 176.600 -0.100 0.000 0.997 150 E CA -0.053 56.298 56.400 -0.082 0.000 0.999 150 E CB 0.183 29.844 29.700 -0.065 0.000 1.040 150 E HN 0.469 nan 8.360 nan 0.000 0.469 151 E N 1.570 121.644 120.200 -0.210 0.000 2.369 151 E HA -0.251 4.099 4.350 -0.000 0.000 0.165 151 E C -0.123 176.403 176.600 -0.123 0.000 1.622 151 E CA 0.573 56.841 56.400 -0.219 0.000 0.660 151 E CB -1.376 28.394 29.700 0.116 0.000 1.085 151 E HN 0.387 nan 8.360 nan 0.000 0.346 152 Q N 0.069 119.616 119.800 -0.421 0.000 2.522 152 Q HA 0.609 4.949 4.340 -0.000 0.000 0.285 152 Q C -1.035 174.554 176.000 -0.685 0.000 0.982 152 Q CA -1.122 54.229 55.803 -0.754 0.000 0.805 152 Q CB 1.230 29.486 28.738 -0.802 0.000 1.457 152 Q HN 0.207 nan 8.270 nan 0.000 0.394 153 L N 1.915 122.562 121.223 -0.961 0.000 2.371 153 L HA 0.524 4.864 4.340 -0.000 0.000 0.272 153 L C -0.552 176.225 176.870 -0.155 0.000 1.124 153 L CA -0.426 54.291 54.840 -0.205 0.000 0.816 153 L CB 0.587 42.774 42.059 0.214 0.000 1.129 153 L HN 0.533 nan 8.230 nan 0.000 0.448 154 L N 4.088 125.376 121.223 0.109 0.000 2.445 154 L HA 0.538 4.878 4.340 -0.000 0.000 0.262 154 L C -0.780 176.267 176.870 0.295 0.000 0.974 154 L CA -0.475 54.453 54.840 0.147 0.000 0.822 154 L CB 2.773 44.843 42.059 0.020 0.000 1.339 154 L HN 0.465 nan 8.230 nan 0.000 0.409 155 I N 3.237 124.000 120.570 0.322 0.000 2.412 155 I HA 0.513 4.683 4.170 -0.000 0.000 0.296 155 I C -0.696 175.476 176.117 0.091 0.000 0.987 155 I CA -0.457 60.997 61.300 0.256 0.000 1.180 155 I CB 1.714 39.868 38.000 0.256 0.000 1.340 155 I HN 0.343 nan 8.210 nan 0.000 0.455 156 L N 5.520 126.753 121.223 0.018 0.000 2.371 156 L HA 0.481 4.821 4.340 -0.000 0.000 0.262 156 L C -0.661 176.143 176.870 -0.110 0.000 1.006 156 L CA -0.803 54.014 54.840 -0.038 0.000 0.818 156 L CB 2.138 44.183 42.059 -0.023 0.000 1.354 156 L HN 0.497 nan 8.230 nan 0.000 0.415 157 Q N 2.280 122.012 119.800 -0.113 0.000 2.257 157 Q HA 0.544 4.884 4.340 -0.000 0.000 0.255 157 Q C -1.136 174.787 176.000 -0.129 0.000 0.920 157 Q CA -0.657 55.068 55.803 -0.130 0.000 0.927 157 Q CB 2.491 31.158 28.738 -0.118 0.000 1.229 157 Q HN 0.302 nan 8.270 nan 0.000 0.433 158 I N 2.550 123.057 120.570 -0.105 0.000 2.433 158 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 158 I C -0.029 176.076 176.117 -0.021 0.000 1.001 158 I CA -0.492 60.734 61.300 -0.125 0.000 1.119 158 I CB 1.718 39.614 38.000 -0.174 0.000 1.289 158 I HN 0.575 nan 8.210 nan 0.000 0.438 159 E N 6.111 126.282 120.200 -0.049 0.000 2.191 159 E HA 0.430 4.780 4.350 -0.000 0.000 0.278 159 E C -0.166 176.444 176.600 0.016 0.000 0.972 159 E CA -0.676 55.684 56.400 -0.066 0.000 0.804 159 E CB 2.041 31.683 29.700 -0.095 0.000 1.110 159 E HN 0.385 nan 8.360 nan 0.000 0.394 160 K N 0.466 120.837 120.400 -0.047 0.000 1.844 160 K HA -0.330 3.990 4.320 -0.000 0.000 0.160 160 K C 0.711 177.565 176.600 0.422 0.000 1.448 160 K CA 1.809 58.205 56.287 0.182 0.000 0.446 160 K CB -0.732 31.934 32.500 0.277 0.000 0.635 160 K HN 0.754 nan 8.250 nan 0.000 0.848 161 H N 0.168 119.508 119.070 0.449 0.000 3.046 161 H HA 0.117 4.673 4.556 -0.000 0.000 0.262 161 H C 1.024 176.400 175.328 0.079 0.000 1.044 161 H CA 0.375 56.522 56.048 0.165 0.000 1.209 161 H CB 0.253 29.852 29.762 -0.271 0.000 1.507 161 H HN 0.471 nan 8.280 nan 0.000 0.507 162 N N 0.573 119.409 118.700 0.227 0.000 2.159 162 N HA 0.071 4.811 4.740 -0.000 0.000 0.217 162 N C -0.118 175.471 175.510 0.132 0.000 1.223 162 N CA -0.022 53.156 53.050 0.214 0.000 0.896 162 N CB 0.597 39.198 38.487 0.190 0.000 1.064 162 N HN 0.186 nan 8.380 nan 0.000 0.518 166 A N 1.378 124.270 122.820 0.119 0.000 2.289 166 A HA 0.659 4.979 4.320 -0.000 0.000 0.298 166 A C 0.437 178.041 177.584 0.035 0.000 1.208 166 A CA 0.091 52.158 52.037 0.050 0.000 0.845 166 A CB 0.233 19.247 19.000 0.024 0.000 1.125 166 A HN 0.733 nan 8.150 nan 0.000 0.517 167 A N 3.087 125.919 122.820 0.019 0.000 2.548 167 A HA 0.410 4.730 4.320 -0.000 0.000 0.247 167 A C 0.761 178.344 177.584 -0.002 0.000 1.067 167 A CA 0.861 52.902 52.037 0.007 0.000 0.757 167 A CB -0.319 18.684 19.000 0.006 0.000 0.996 167 A HN 1.088 nan 8.150 nan 0.000 0.504 168 D N -0.934 119.463 120.400 -0.005 0.000 2.328 168 D HA -0.191 4.449 4.640 -0.000 0.000 0.167 168 D C 0.632 176.936 176.300 0.008 0.000 1.205 168 D CA 2.070 56.070 54.000 0.000 0.000 1.128 168 D CB -1.884 38.917 40.800 0.001 0.000 1.157 168 D HN 1.279 nan 8.370 nan 0.000 0.468 169 A N 0.354 123.176 122.820 0.004 0.000 2.448 169 A HA 0.352 4.672 4.320 -0.000 0.000 0.239 169 A C 0.472 178.084 177.584 0.046 0.000 1.080 169 A CA 0.420 52.471 52.037 0.022 0.000 0.779 169 A CB 0.401 19.413 19.000 0.019 0.000 1.026 169 A HN 0.039 nan 8.150 nan 0.000 0.499 170 Q N 0.769 120.631 119.800 0.103 0.000 2.325 170 Q HA 0.384 4.724 4.340 -0.000 0.000 0.262 170 Q C -0.754 175.311 176.000 0.108 0.000 0.968 170 Q CA -0.531 55.330 55.803 0.097 0.000 0.877 170 Q CB 1.548 30.367 28.738 0.135 0.000 1.253 170 Q HN 0.445 nan 8.270 nan 0.000 0.448 171 V N 5.090 125.037 119.914 0.056 0.000 2.479 171 V HA 0.030 4.150 4.120 -0.000 0.000 0.281 171 V C 1.471 177.622 176.094 0.096 0.000 1.031 171 V CA 0.425 62.769 62.300 0.073 0.000 1.038 171 V CB 0.167 31.988 31.823 -0.004 0.000 0.981 171 V HN 0.713 nan 8.190 nan 0.000 0.478 172 L N 4.721 126.038 121.223 0.156 0.000 2.362 172 L HA 0.354 4.694 4.340 -0.000 0.000 0.204 172 L C 0.231 177.196 176.870 0.158 0.000 1.060 172 L CA 0.555 55.489 54.840 0.157 0.000 0.827 172 L CB 0.147 42.327 42.059 0.202 0.000 1.027 172 L HN 0.460 nan 8.230 nan 0.000 0.474 173 L N 0.265 121.624 121.223 0.226 0.000 2.436 173 L HA 0.796 5.136 4.340 -0.000 0.000 0.268 173 L C -1.082 175.995 176.870 0.345 0.000 0.974 173 L CA -0.520 54.466 54.840 0.244 0.000 0.826 173 L CB 1.710 43.902 42.059 0.221 0.000 1.291 173 L HN -0.043 nan 8.230 nan 0.000 0.406 174 A N 4.598 127.628 122.820 0.351 0.000 2.356 174 A HA 0.794 5.113 4.320 -0.000 0.000 0.310 174 A C -1.946 175.916 177.584 0.463 0.000 1.075 174 A CA -0.469 51.789 52.037 0.368 0.000 0.746 174 A CB 1.466 20.558 19.000 0.153 0.000 1.221 174 A HN 0.790 nan 8.150 nan 0.000 0.443 175 L N 2.159 123.519 121.223 0.228 0.000 2.372 175 L HA 0.499 4.839 4.340 -0.000 0.000 0.273 175 L C -0.935 175.722 176.870 -0.354 0.000 0.989 175 L CA -0.333 54.324 54.840 -0.306 0.000 0.841 175 L CB 1.553 43.063 42.059 -0.914 0.000 1.225 175 L HN 0.669 nan 8.230 nan 0.000 0.414 176 D N 3.728 123.590 120.400 -0.896 0.000 2.338 176 D HA 0.152 4.792 4.640 -0.000 0.000 0.255 176 D C 0.621 176.574 176.300 -0.579 0.000 1.237 176 D CA 0.069 53.176 54.000 -1.488 0.000 0.883 176 D CB 1.213 40.855 40.800 -1.930 0.000 1.087 176 D HN 0.435 nan 8.370 nan 0.000 0.485 177 V N 1.817 121.459 119.914 -0.454 0.000 3.099 177 V HA 0.373 4.493 4.120 -0.000 0.000 0.356 177 V C 0.175 176.238 176.094 -0.052 0.000 1.364 177 V CA -1.047 61.187 62.300 -0.109 0.000 1.229 177 V CB -1.143 30.591 31.823 -0.149 0.000 1.227 177 V HN 0.252 nan 8.190 nan 0.000 0.493 178 W N 1.370 122.363 121.300 -0.512 0.000 2.170 178 W HA 0.392 5.052 4.660 -0.000 0.000 0.336 178 W C 1.571 177.693 176.519 -0.662 0.000 1.283 178 W CA -0.133 56.846 57.345 -0.611 0.000 1.224 178 W CB 0.629 29.518 29.460 -0.952 0.000 1.132 178 W HN 0.238 nan 8.180 nan 0.000 0.571 179 E N 0.445 120.362 120.200 -0.472 0.000 2.160 179 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 179 E C 1.796 177.979 176.600 -0.696 0.000 0.991 179 E CA 1.594 57.511 56.400 -0.805 0.000 0.810 179 E CB -0.290 29.121 29.700 -0.482 0.000 0.742 179 E HN 0.664 nan 8.360 nan 0.000 0.466 180 H N -0.907 117.943 119.070 -0.367 0.000 2.567 180 H HA 0.215 4.771 4.556 -0.000 0.000 0.276 180 H C 1.463 176.554 175.328 -0.394 0.000 1.016 180 H CA 0.507 56.355 56.048 -0.333 0.000 1.186 180 H CB 0.101 29.586 29.762 -0.461 0.000 1.351 180 H HN 0.090 nan 8.280 nan 0.000 0.605 181 A N 0.505 123.141 122.820 -0.306 0.000 2.267 181 A HA 0.092 4.412 4.320 -0.000 0.000 0.213 181 A C 1.030 178.523 177.584 -0.152 0.000 1.192 181 A CA 0.188 52.122 52.037 -0.172 0.000 0.851 181 A CB -0.270 18.642 19.000 -0.147 0.000 0.881 181 A HN 0.715 nan 8.150 nan 0.000 0.494 182 Y N -7.299 112.833 120.300 -0.279 0.000 2.730 182 Y HA 0.265 4.815 4.550 -0.000 0.000 0.298 182 Y C 1.223 177.139 175.900 0.026 0.000 0.948 182 Y CA -0.583 57.334 58.100 -0.306 0.000 1.127 182 Y CB -0.445 37.332 38.460 -1.138 0.000 1.437 182 Y HN -0.030 nan 8.280 nan 0.000 0.589 183 Y N 1.936 121.969 120.300 -0.445 0.000 2.128 183 Y HA -0.185 4.365 4.550 -0.000 0.000 0.284 183 Y C 2.147 178.061 175.900 0.024 0.000 1.154 183 Y CA 2.607 60.598 58.100 -0.181 0.000 1.149 183 Y CB -0.205 38.083 38.460 -0.288 0.000 0.976 183 Y HN 0.224 nan 8.280 nan 0.000 0.505 184 L N -0.306 121.019 121.223 0.171 0.000 2.129 184 L HA -0.306 4.034 4.340 -0.000 0.000 0.212 184 L C 2.473 179.380 176.870 0.061 0.000 1.087 184 L CA 1.970 56.888 54.840 0.129 0.000 0.757 184 L CB -0.449 41.685 42.059 0.125 0.000 0.896 184 L HN 0.382 nan 8.230 nan 0.000 0.434 185 Q N -1.388 118.466 119.800 0.090 0.000 2.287 185 Q HA -0.076 4.264 4.340 -0.000 0.000 0.201 185 Q C 1.777 177.686 176.000 -0.152 0.000 0.946 185 Q CA 0.619 56.408 55.803 -0.023 0.000 0.868 185 Q CB 0.242 28.984 28.738 0.007 0.000 0.967 185 Q HN 0.434 nan 8.270 nan 0.000 0.516 186 Y N 0.287 120.620 120.300 0.054 0.000 2.462 186 Y HA 0.166 4.716 4.550 -0.000 0.000 0.261 186 Y C 0.717 176.556 175.900 -0.102 0.000 1.146 186 Y CA 0.094 58.220 58.100 0.043 0.000 1.283 186 Y CB 0.525 39.075 38.460 0.150 0.000 1.090 186 Y HN 0.014 nan 8.280 nan 0.000 0.526 187 K N 0.117 120.383 120.400 -0.222 0.000 1.979 187 K HA -0.313 4.007 4.320 -0.000 0.000 0.143 187 K C 0.772 176.922 176.600 -0.750 0.000 1.185 187 K CA 1.899 57.666 56.287 -0.867 0.000 0.336 187 K CB -1.583 30.662 32.500 -0.425 0.000 0.680 187 K HN 0.434 nan 8.250 nan 0.000 0.783 188 N N 1.328 119.855 118.700 -0.288 0.000 2.336 188 N HA -0.027 4.713 4.740 -0.000 0.000 0.189 188 N C -0.356 175.210 175.510 0.094 0.000 1.113 188 N CA 0.565 53.651 53.050 0.060 0.000 0.858 188 N CB 0.248 38.800 38.487 0.109 0.000 0.970 188 N HN 0.368 nan 8.380 nan 0.000 0.471 189 D N 1.884 122.331 120.400 0.078 0.000 2.741 189 D HA 0.076 4.716 4.640 -0.000 0.000 0.233 189 D C 1.335 177.621 176.300 -0.024 0.000 1.160 189 D CA -0.356 53.685 54.000 0.068 0.000 1.003 189 D CB 0.125 40.998 40.800 0.122 0.000 1.064 189 D HN 0.197 nan 8.370 nan 0.000 0.503 190 R N 0.950 121.333 120.500 -0.196 0.000 2.103 190 R HA -0.164 4.176 4.340 -0.000 0.000 0.242 190 R C 1.840 177.972 176.300 -0.280 0.000 1.142 190 R CA 1.860 57.606 56.100 -0.589 0.000 0.960 190 R CB -0.386 29.605 30.300 -0.514 0.000 0.858 190 R HN 0.359 nan 8.270 nan 0.000 0.439 191 G N -0.241 108.479 108.800 -0.134 0.000 2.476 191 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.218 191 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.218 191 G C 1.428 176.309 174.900 -0.033 0.000 1.164 191 G CA 1.048 46.107 45.100 -0.069 0.000 0.768 191 G HN 0.467 nan 8.290 nan 0.000 0.560 192 S N -0.682 115.034 115.700 0.027 0.000 2.382 192 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 192 S C 2.098 176.674 174.600 -0.039 0.000 1.027 192 S CA 1.558 59.834 58.200 0.127 0.000 0.991 192 S CB -0.457 62.941 63.200 0.330 0.000 0.823 192 S HN 0.538 nan 8.310 nan 0.000 0.469 193 Y N 2.298 122.270 120.300 -0.547 0.000 2.097 193 Y HA -0.106 4.444 4.550 -0.000 0.000 0.282 193 Y C 2.148 177.824 175.900 -0.374 0.000 1.152 193 Y CA 1.812 59.312 58.100 -1.001 0.000 1.136 193 Y CB -0.956 36.903 38.460 -1.002 0.000 0.975 193 Y HN 0.111 nan 8.280 nan 0.000 0.498 194 V N 1.048 120.634 119.914 -0.547 0.000 2.332 194 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 194 V C 2.082 178.127 176.094 -0.083 0.000 1.055 194 V CA 2.270 64.293 62.300 -0.462 0.000 1.038 194 V CB -0.786 30.888 31.823 -0.248 0.000 0.651 194 V HN 0.385 nan 8.190 nan 0.000 0.450 195 D N 0.031 120.474 120.400 0.070 0.000 2.117 195 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 195 D C 2.085 178.556 176.300 0.285 0.000 0.987 195 D CA 1.150 55.318 54.000 0.280 0.000 0.829 195 D CB -0.429 40.483 40.800 0.186 0.000 0.961 195 D HN 0.307 nan 8.370 nan 0.000 0.460 196 N N -0.541 118.261 118.700 0.169 0.000 2.331 196 N HA -0.107 4.633 4.740 -0.000 0.000 0.180 196 N C 1.398 176.936 175.510 0.046 0.000 1.019 196 N CA 0.298 53.474 53.050 0.210 0.000 0.881 196 N CB -0.267 38.485 38.487 0.441 0.000 0.972 196 N HN 0.311 nan 8.380 nan 0.000 0.435 197 W N 0.137 121.282 121.300 -0.260 0.000 2.364 197 W HA -0.128 4.532 4.660 -0.000 0.000 0.281 197 W C 1.097 177.412 176.519 -0.341 0.000 1.219 197 W CA 0.871 57.990 57.345 -0.376 0.000 1.220 197 W CB -0.663 28.404 29.460 -0.654 0.000 1.127 197 W HN 0.101 nan 8.180 nan 0.000 0.556 198 W N 0.532 121.704 121.300 -0.214 0.000 2.468 198 W HA -0.114 4.546 4.660 -0.000 0.000 0.262 198 W C 1.666 177.948 176.519 -0.395 0.000 1.241 198 W CA 1.243 58.382 57.345 -0.344 0.000 1.232 198 W CB -0.759 28.690 29.460 -0.018 0.000 1.124 198 W HN -0.075 nan 8.180 nan 0.000 0.597 199 N N -0.564 117.953 118.700 -0.305 0.000 2.467 199 N HA -0.065 4.675 4.740 -0.000 0.000 0.184 199 N C 1.249 176.457 175.510 -0.503 0.000 1.106 199 N CA 1.179 53.945 53.050 -0.473 0.000 0.892 199 N CB 0.093 37.974 38.487 -1.009 0.000 0.969 199 N HN 0.081 nan 8.380 nan 0.000 0.454 200 V N -3.666 115.916 119.914 -0.554 0.000 3.346 200 V HA 0.323 4.443 4.120 -0.000 0.000 0.309 200 V C 0.300 176.053 176.094 -0.568 0.000 1.457 200 V CA -0.439 61.590 62.300 -0.451 0.000 1.069 200 V CB -0.230 31.398 31.823 -0.326 0.000 0.944 200 V HN -0.209 nan 8.190 nan 0.000 0.449 201 V N 3.098 122.540 119.914 -0.787 0.000 2.425 201 V HA 0.046 4.166 4.120 -0.000 0.000 0.276 201 V C 0.851 176.499 176.094 -0.744 0.000 1.017 201 V CA 0.551 62.255 62.300 -0.993 0.000 1.062 201 V CB -0.051 30.968 31.823 -1.340 0.000 0.997 201 V HN 0.740 nan 8.190 nan 0.000 0.476 202 N N 4.245 122.627 118.700 -0.530 0.000 2.466 202 N HA 0.060 4.800 4.740 -0.000 0.000 0.263 202 N C 0.606 175.940 175.510 -0.292 0.000 1.178 202 N CA -0.405 52.470 53.050 -0.292 0.000 0.983 202 N CB 0.208 38.611 38.487 -0.142 0.000 1.331 202 N HN 0.751 nan 8.380 nan 0.000 0.500 203 W N 1.841 123.090 121.300 -0.085 0.000 2.611 203 W HA -0.059 4.601 4.660 -0.000 0.000 0.251 203 W C 1.397 177.883 176.519 -0.055 0.000 1.265 203 W CA -0.248 57.051 57.345 -0.076 0.000 1.295 203 W CB 0.320 29.710 29.460 -0.116 0.000 1.129 203 W HN 0.551 nan 8.180 nan 0.000 0.630 204 D N -0.343 120.132 120.400 0.125 0.000 2.162 204 D HA -0.159 4.481 4.640 -0.000 0.000 0.203 204 D C 1.464 177.797 176.300 0.056 0.000 0.967 204 D CA 1.507 55.555 54.000 0.080 0.000 0.840 204 D CB -0.489 40.339 40.800 0.048 0.000 0.972 204 D HN 0.215 nan 8.370 nan 0.000 0.482 205 D N 0.388 120.804 120.400 0.027 0.000 2.084 205 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 205 D C 2.111 178.432 176.300 0.034 0.000 0.985 205 D CA 0.936 54.947 54.000 0.018 0.000 0.826 205 D CB 0.142 40.939 40.800 -0.005 0.000 0.978 205 D HN -0.123 nan 8.370 nan 0.000 0.456 206 V N 0.399 120.333 119.914 0.033 0.000 2.252 206 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 206 V C 2.443 178.608 176.094 0.118 0.000 1.056 206 V CA 2.262 64.615 62.300 0.087 0.000 1.022 206 V CB -0.869 31.041 31.823 0.144 0.000 0.641 206 V HN 0.284 nan 8.190 nan 0.000 0.445 207 E N 0.476 120.756 120.200 0.133 0.000 2.070 207 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 207 E C 2.348 178.976 176.600 0.046 0.000 1.004 207 E CA 1.727 58.180 56.400 0.088 0.000 0.805 207 E CB -0.283 29.463 29.700 0.077 0.000 0.744 207 E HN 0.475 nan 8.360 nan 0.000 0.451 208 R N -0.313 120.211 120.500 0.040 0.000 2.105 208 R HA -0.070 4.270 4.340 -0.000 0.000 0.239 208 R C 2.603 178.913 176.300 0.016 0.000 1.135 208 R CA 1.645 57.758 56.100 0.022 0.000 0.967 208 R CB -0.238 30.075 30.300 0.022 0.000 0.861 208 R HN 0.161 nan 8.270 nan 0.000 0.442 209 R N 0.238 120.755 120.500 0.028 0.000 2.092 209 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 209 R C 2.291 178.596 176.300 0.008 0.000 1.119 209 R CA 0.916 57.031 56.100 0.026 0.000 0.970 209 R CB -0.389 29.938 30.300 0.045 0.000 0.864 209 R HN 0.105 nan 8.270 nan 0.000 0.440 210 L N 1.191 122.423 121.223 0.014 0.000 2.046 210 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 210 L C 2.292 179.098 176.870 -0.107 0.000 1.077 210 L CA 1.851 56.670 54.840 -0.036 0.000 0.747 210 L CB -0.569 41.498 42.059 0.014 0.000 0.896 210 L HN 0.031 nan 8.230 nan 0.000 0.432 211 Q N 0.058 119.824 119.800 -0.057 0.000 2.135 211 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 211 Q C 2.169 178.125 176.000 -0.073 0.000 0.981 211 Q CA 1.913 57.678 55.803 -0.064 0.000 0.856 211 Q CB -0.153 28.567 28.738 -0.030 0.000 0.902 211 Q HN 0.534 nan 8.270 nan 0.000 0.425 212 K N -0.623 119.746 120.400 -0.051 0.000 2.057 212 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 212 K C 2.047 178.609 176.600 -0.062 0.000 1.049 212 K CA 1.075 57.340 56.287 -0.037 0.000 0.931 212 K CB -0.281 32.212 32.500 -0.011 0.000 0.714 212 K HN 0.265 nan 8.250 nan 0.000 0.440 213 A N 1.795 124.549 122.820 -0.109 0.000 1.883 213 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 213 A C 2.176 179.558 177.584 -0.336 0.000 1.186 213 A CA 1.312 53.247 52.037 -0.170 0.000 0.624 213 A CB -0.741 18.109 19.000 -0.250 0.000 0.822 213 A HN 0.165 nan 8.150 nan 0.000 0.444 214 L N -0.161 120.801 121.223 -0.433 0.000 2.079 214 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 214 L C 1.488 178.293 176.870 -0.107 0.000 1.081 214 L CA 1.117 55.761 54.840 -0.326 0.000 0.752 214 L CB -0.637 41.290 42.059 -0.221 0.000 0.896 214 L HN 0.363 nan 8.230 nan 0.000 0.433 215 N N 0.474 119.129 118.700 -0.074 0.000 2.571 215 N HA -0.018 4.722 4.740 -0.000 0.000 0.189 215 N C 1.336 176.851 175.510 0.007 0.000 1.154 215 N CA 0.985 54.022 53.050 -0.022 0.000 0.907 215 N CB 0.110 38.587 38.487 -0.018 0.000 0.977 215 N HN 0.421 nan 8.380 nan 0.000 0.449 216 G N 0.414 109.229 108.800 0.024 0.000 2.160 216 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.251 216 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.251 216 G C -0.128 174.802 174.900 0.050 0.000 1.008 216 G CA 0.146 45.285 45.100 0.065 0.000 0.724 216 G HN 0.434 nan 8.290 nan 0.000 0.514 217 Q N -0.772 119.047 119.800 0.031 0.000 2.241 217 Q HA 0.682 5.022 4.340 -0.000 0.000 0.262 217 Q C 0.363 176.383 176.000 0.034 0.000 1.014 217 Q CA -1.275 54.544 55.803 0.027 0.000 0.885 217 Q CB 1.420 30.166 28.738 0.013 0.000 1.311 217 Q HN 0.156 nan 8.270 nan 0.000 0.461 218 I N 1.524 122.112 120.570 0.030 0.000 2.556 218 I HA 0.044 4.214 4.170 -0.000 0.000 0.284 218 I C 0.400 176.531 176.117 0.023 0.000 1.114 218 I CA 0.107 61.425 61.300 0.030 0.000 1.418 218 I CB 0.590 38.604 38.000 0.023 0.000 1.394 218 I HN 0.741 nan 8.210 nan 0.000 0.552 219 A N 8.369 131.204 122.820 0.026 0.000 3.074 219 A HA 0.471 4.791 4.320 -0.000 0.000 0.251 219 A C 0.191 177.784 177.584 0.014 0.000 1.695 219 A CA -0.030 52.020 52.037 0.020 0.000 1.343 219 A CB -0.634 18.386 19.000 0.033 0.000 1.078 219 A HN 0.667 nan 8.150 nan 0.000 0.644 220 L N -0.527 120.703 121.223 0.012 0.000 2.277 220 L HA 0.476 4.816 4.340 -0.000 0.000 0.254 220 L C -0.084 176.796 176.870 0.016 0.000 1.044 220 L CA -1.342 53.504 54.840 0.011 0.000 0.842 220 L CB 1.688 43.751 42.059 0.008 0.000 1.422 220 L HN 0.669 nan 8.230 nan 0.000 0.422 221 K N 2.081 122.493 120.400 0.019 0.000 3.974 221 K HA -0.201 4.119 4.320 -0.000 0.000 0.280 221 K C -0.630 175.980 176.600 0.017 0.000 0.949 221 K CA 0.236 56.535 56.287 0.021 0.000 0.817 221 K CB -1.088 31.424 32.500 0.020 0.000 1.535 221 K HN 0.564 nan 8.250 nan 0.000 0.444 222 L N 0.000 121.234 121.223 0.019 0.000 2.949 222 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 222 L CA 0.000 54.850 54.840 0.017 0.000 0.813 222 L CB 0.000 42.067 42.059 0.013 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502