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 3bve_1_F DATA FIRST_RESID 0 DATA SEQUENCE PMLSKDIIKL LNEQVNKEMN SSNLYMSMSS WCYTHSLDGA GLFLFDHAAE DATA SEQUENCE EYEHAKKLII FLNENNVPVQ LTSISAPEHK FEGLTQIFQK AYEHEQHISE DATA SEQUENCE SINNIVDHAI KSKDHATFNF LQWYVAEQHE EEVLFKDILD KIELIGNENH DATA SEQUENCE GLYLADQYVK GIAKSRKSXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XDQSHH 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 0 P HA 0.000 nan 4.420 nan 0.000 0.216 0 P C 0.000 177.264 177.300 -0.059 0.000 1.155 0 P CA 0.000 63.061 63.100 -0.066 0.000 0.800 0 P CB 0.000 31.668 31.700 -0.054 0.000 0.726 1 M N 0.197 119.746 119.600 -0.086 0.000 2.595 1 M HA 0.172 4.652 4.480 0.000 0.000 0.248 1 M C 0.274 176.542 176.300 -0.053 0.000 1.119 1 M CA 0.803 56.060 55.300 -0.072 0.000 1.079 1 M CB 0.076 32.616 32.600 -0.100 0.000 1.472 1 M HN 0.222 nan 8.290 nan 0.000 0.501 2 L N -0.533 120.655 121.223 -0.058 0.000 2.332 2 L HA 0.422 4.762 4.340 0.000 0.000 0.269 2 L C 0.648 177.522 176.870 0.005 0.000 1.016 2 L CA -0.976 53.855 54.840 -0.015 0.000 0.809 2 L CB 1.621 43.669 42.059 -0.018 0.000 1.280 2 L HN 0.060 nan 8.230 nan 0.000 0.447 3 S N -0.151 115.569 115.700 0.034 0.000 2.603 3 S HA 0.195 4.665 4.470 0.000 0.000 0.268 3 S C 0.775 175.395 174.600 0.033 0.000 1.317 3 S CA -0.635 57.590 58.200 0.040 0.000 1.012 3 S CB 1.175 64.416 63.200 0.068 0.000 0.926 3 S HN 0.625 nan 8.310 nan 0.000 0.539 4 K N 0.863 121.279 120.400 0.027 0.000 2.059 4 K HA -0.183 4.137 4.320 0.000 0.000 0.212 4 K C 1.323 177.924 176.600 0.002 0.000 1.050 4 K CA 2.127 58.422 56.287 0.013 0.000 0.927 4 K CB -0.400 32.108 32.500 0.014 0.000 0.714 4 K HN 0.641 nan 8.250 nan 0.000 0.447 5 D N 0.688 121.096 120.400 0.014 0.000 2.117 5 D HA -0.108 4.532 4.640 0.000 0.000 0.198 5 D C 1.952 178.165 176.300 -0.145 0.000 0.982 5 D CA 0.829 54.785 54.000 -0.073 0.000 0.828 5 D CB -0.096 40.684 40.800 -0.034 0.000 0.967 5 D HN 0.085 nan 8.370 nan 0.000 0.464 6 I N 1.077 121.629 120.570 -0.031 0.000 2.202 6 I HA -0.178 3.992 4.170 0.000 0.000 0.242 6 I C 2.544 178.670 176.117 0.015 0.000 1.091 6 I CA 0.646 61.952 61.300 0.011 0.000 1.368 6 I CB -0.746 37.321 38.000 0.111 0.000 1.058 6 I HN 0.019 nan 8.210 nan 0.000 0.410 7 I N 0.813 121.391 120.570 0.014 0.000 2.113 7 I HA -0.396 3.774 4.170 0.000 0.000 0.242 7 I C 2.662 178.779 176.117 -0.001 0.000 1.064 7 I CA 1.736 63.040 61.300 0.007 0.000 1.320 7 I CB -0.446 37.550 38.000 -0.006 0.000 1.028 7 I HN 0.229 nan 8.210 nan 0.000 0.406 8 K N 1.111 121.499 120.400 -0.021 0.000 2.026 8 K HA -0.157 4.163 4.320 0.000 0.000 0.208 8 K C 2.176 178.761 176.600 -0.025 0.000 1.048 8 K CA 1.292 57.565 56.287 -0.024 0.000 0.929 8 K CB -0.082 32.396 32.500 -0.036 0.000 0.713 8 K HN 0.229 nan 8.250 nan 0.000 0.439 9 L N 0.767 121.958 121.223 -0.053 0.000 2.083 9 L HA -0.203 4.137 4.340 0.000 0.000 0.209 9 L C 2.324 179.199 176.870 0.008 0.000 1.083 9 L CA 1.042 55.856 54.840 -0.044 0.000 0.752 9 L CB -0.309 41.693 42.059 -0.095 0.000 0.899 9 L HN 0.250 nan 8.230 nan 0.000 0.433 10 L N -0.748 120.495 121.223 0.034 0.000 2.072 10 L HA -0.181 4.159 4.340 0.000 0.000 0.205 10 L C 2.103 179.009 176.870 0.060 0.000 1.079 10 L CA 1.391 56.275 54.840 0.074 0.000 0.752 10 L CB -0.517 41.614 42.059 0.120 0.000 0.906 10 L HN 0.306 nan 8.230 nan 0.000 0.436 11 N N -0.197 118.526 118.700 0.039 0.000 2.120 11 N HA -0.207 4.533 4.740 0.000 0.000 0.188 11 N C 1.711 177.243 175.510 0.036 0.000 1.024 11 N CA 1.140 54.209 53.050 0.032 0.000 0.852 11 N CB 0.045 38.544 38.487 0.018 0.000 1.003 11 N HN 0.304 nan 8.380 nan 0.000 0.424 12 E N 0.104 120.322 120.200 0.030 0.000 2.110 12 E HA -0.249 4.101 4.350 0.000 0.000 0.193 12 E C 1.846 178.477 176.600 0.051 0.000 0.988 12 E CA 0.870 57.291 56.400 0.035 0.000 0.804 12 E CB 0.033 29.745 29.700 0.020 0.000 0.745 12 E HN 0.262 nan 8.360 nan 0.000 0.458 13 Q N 0.294 120.127 119.800 0.056 0.000 2.119 13 Q HA -0.111 4.229 4.340 0.000 0.000 0.201 13 Q C 2.050 178.104 176.000 0.088 0.000 0.972 13 Q CA 1.014 56.866 55.803 0.081 0.000 0.847 13 Q CB -0.034 28.768 28.738 0.107 0.000 0.903 13 Q HN 0.118 nan 8.270 nan 0.000 0.433 14 V N 1.313 121.268 119.914 0.067 0.000 2.287 14 V HA -0.291 3.829 4.120 0.000 0.000 0.248 14 V C 1.905 178.043 176.094 0.073 0.000 1.053 14 V CA 2.061 64.395 62.300 0.056 0.000 1.027 14 V CB -0.667 31.180 31.823 0.040 0.000 0.646 14 V HN 0.464 nan 8.190 nan 0.000 0.447 15 N N -0.111 118.632 118.700 0.072 0.000 2.244 15 N HA -0.128 4.612 4.740 0.000 0.000 0.183 15 N C 1.869 177.438 175.510 0.099 0.000 1.016 15 N CA 1.050 54.148 53.050 0.078 0.000 0.866 15 N CB -0.179 38.345 38.487 0.062 0.000 0.980 15 N HN 0.521 nan 8.380 nan 0.000 0.430 16 K N 1.002 121.466 120.400 0.108 0.000 2.057 16 K HA -0.086 4.234 4.320 0.000 0.000 0.207 16 K C 1.657 178.358 176.600 0.169 0.000 1.049 16 K CA 0.913 57.284 56.287 0.140 0.000 0.931 16 K CB 0.104 32.679 32.500 0.124 0.000 0.714 16 K HN 0.136 nan 8.250 nan 0.000 0.440 17 E N 0.470 120.767 120.200 0.162 0.000 2.106 17 E HA -0.124 4.226 4.350 0.000 0.000 0.192 17 E C 2.000 178.707 176.600 0.179 0.000 0.984 17 E CA 1.044 57.557 56.400 0.188 0.000 0.806 17 E CB -0.074 29.732 29.700 0.178 0.000 0.750 17 E HN 0.356 nan 8.360 nan 0.000 0.458 18 M N 0.701 120.397 119.600 0.160 0.000 2.086 18 M HA -0.155 4.325 4.480 0.000 0.000 0.261 18 M C 1.999 178.378 176.300 0.131 0.000 1.067 18 M CA 1.099 56.504 55.300 0.174 0.000 1.116 18 M CB -0.295 32.400 32.600 0.158 0.000 1.348 18 M HN 0.025 nan 8.290 nan 0.000 0.407 19 N N -0.136 118.634 118.700 0.115 0.000 2.104 19 N HA -0.157 4.583 4.740 0.000 0.000 0.190 19 N C 1.845 177.395 175.510 0.066 0.000 1.024 19 N CA 1.622 54.722 53.050 0.083 0.000 0.853 19 N CB -0.310 38.228 38.487 0.085 0.000 1.008 19 N HN 0.259 nan 8.380 nan 0.000 0.424 20 S N 0.341 116.129 115.700 0.146 0.000 2.356 20 S HA -0.127 4.343 4.470 0.000 0.000 0.223 20 S C 2.176 176.864 174.600 0.146 0.000 1.032 20 S CA 1.632 59.937 58.200 0.176 0.000 1.005 20 S CB -0.400 63.069 63.200 0.449 0.000 0.867 20 S HN 0.344 nan 8.310 nan 0.000 0.449 21 S N 1.390 117.195 115.700 0.175 0.000 2.365 21 S HA -0.154 4.316 4.470 0.000 0.000 0.225 21 S C 1.864 176.518 174.600 0.090 0.000 1.039 21 S CA 1.765 60.050 58.200 0.142 0.000 1.033 21 S CB -0.790 62.483 63.200 0.121 0.000 0.887 21 S HN 0.638 nan 8.310 nan 0.000 0.447 22 N N 1.301 120.033 118.700 0.053 0.000 2.120 22 N HA -0.065 4.675 4.740 0.000 0.000 0.188 22 N C 1.656 177.183 175.510 0.028 0.000 1.024 22 N CA 1.180 54.252 53.050 0.036 0.000 0.852 22 N CB -0.860 37.644 38.487 0.029 0.000 1.003 22 N HN 0.391 nan 8.380 nan 0.000 0.424 23 L N 0.145 121.334 121.223 -0.056 0.000 2.012 23 L HA -0.169 4.171 4.340 0.000 0.000 0.210 23 L C 1.719 178.500 176.870 -0.148 0.000 1.073 23 L CA 1.692 56.433 54.840 -0.164 0.000 0.748 23 L CB -0.875 40.917 42.059 -0.444 0.000 0.891 23 L HN 0.115 nan 8.230 nan 0.000 0.431 24 Y N -1.468 118.831 120.300 -0.001 0.000 2.293 24 Y HA -0.182 4.368 4.550 0.000 0.000 0.291 24 Y C 2.469 178.413 175.900 0.073 0.000 1.137 24 Y CA 1.146 59.265 58.100 0.032 0.000 1.202 24 Y CB -0.512 37.998 38.460 0.083 0.000 0.990 24 Y HN 0.159 nan 8.280 nan 0.000 0.537 25 M N -1.018 118.706 119.600 0.206 0.000 2.108 25 M HA -0.212 4.268 4.480 0.000 0.000 0.261 25 M C 2.502 178.947 176.300 0.242 0.000 1.066 25 M CA 1.542 56.963 55.300 0.202 0.000 1.107 25 M CB -1.381 31.294 32.600 0.125 0.000 1.356 25 M HN 0.234 nan 8.290 nan 0.000 0.406 26 S N -0.075 115.752 115.700 0.211 0.000 2.368 26 S HA -0.073 4.397 4.470 0.000 0.000 0.224 26 S C 1.975 176.778 174.600 0.338 0.000 1.029 26 S CA 0.997 59.372 58.200 0.291 0.000 0.988 26 S CB -0.000 63.381 63.200 0.302 0.000 0.838 26 S HN 0.424 nan 8.310 nan 0.000 0.462 27 M N 0.736 120.421 119.600 0.142 0.000 2.117 27 M HA -0.075 4.405 4.480 0.000 0.000 0.262 27 M C 2.575 178.952 176.300 0.128 0.000 1.065 27 M CA 1.617 56.840 55.300 -0.129 0.000 1.114 27 M CB -0.576 31.843 32.600 -0.302 0.000 1.361 27 M HN 0.448 nan 8.290 nan 0.000 0.408 28 S N -0.299 115.545 115.700 0.239 0.000 2.359 28 S HA -0.190 4.280 4.470 0.000 0.000 0.224 28 S C 2.079 176.929 174.600 0.415 0.000 1.035 28 S CA 2.078 60.469 58.200 0.318 0.000 1.018 28 S CB -0.347 63.108 63.200 0.424 0.000 0.876 28 S HN 0.488 nan 8.310 nan 0.000 0.448 29 S N -0.558 115.402 115.700 0.433 0.000 2.368 29 S HA -0.162 4.308 4.470 0.000 0.000 0.225 29 S C 1.434 176.293 174.600 0.431 0.000 1.030 29 S CA 1.617 60.072 58.200 0.425 0.000 0.999 29 S CB -0.825 62.574 63.200 0.331 0.000 0.844 29 S HN 0.788 nan 8.310 nan 0.000 0.459 30 W N 1.326 122.802 121.300 0.293 0.000 2.318 30 W HA -0.241 4.419 4.660 0.000 0.000 0.313 30 W C 2.566 179.277 176.519 0.320 0.000 1.221 30 W CA 1.862 59.402 57.345 0.324 0.000 1.266 30 W CB -0.877 28.735 29.460 0.253 0.000 1.150 30 W HN 0.359 nan 8.180 nan 0.000 0.496 31 C N -1.212 118.411 119.300 0.538 0.000 2.432 31 C HA -0.214 4.246 4.460 0.000 0.000 0.277 31 C C 2.431 177.526 174.990 0.175 0.000 1.249 31 C CA 1.100 60.331 59.018 0.355 0.000 1.725 31 C CB -1.756 26.123 27.740 0.231 0.000 2.028 31 C HN 0.414 nan 8.230 nan 0.000 0.477 32 Y N 1.351 121.759 120.300 0.180 0.000 2.274 32 Y HA -0.201 4.349 4.550 0.000 0.000 0.290 32 Y C 2.807 178.720 175.900 0.021 0.000 1.145 32 Y CA 1.698 59.855 58.100 0.096 0.000 1.203 32 Y CB -0.323 38.189 38.460 0.086 0.000 0.984 32 Y HN 0.496 nan 8.280 nan 0.000 0.533 33 T N -3.840 110.801 114.554 0.146 0.000 3.129 33 T HA -0.013 4.337 4.350 0.000 0.000 0.251 33 T C 0.620 175.085 174.700 -0.392 0.000 1.117 33 T CA 0.570 62.616 62.100 -0.090 0.000 1.034 33 T CB -0.201 68.600 68.868 -0.111 0.000 0.968 33 T HN 0.402 nan 8.240 nan 0.000 0.526 34 H N 0.720 119.637 119.070 -0.256 0.000 2.510 34 H HA 0.397 4.953 4.556 0.000 0.000 0.266 34 H C 0.297 175.564 175.328 -0.103 0.000 1.146 34 H CA -0.196 55.659 56.048 -0.321 0.000 0.993 34 H CB 0.524 29.801 29.762 -0.809 0.000 1.727 34 H HN 0.301 nan 8.280 nan 0.000 0.590 35 S N 0.642 116.363 115.700 0.035 0.000 3.490 35 S HA -0.170 4.300 4.470 0.000 0.000 0.301 35 S C 0.427 175.091 174.600 0.105 0.000 1.233 35 S CA 0.332 58.576 58.200 0.072 0.000 0.914 35 S CB -1.635 61.602 63.200 0.061 0.000 1.047 35 S HN 0.418 nan 8.310 nan 0.000 0.602 36 L N 2.163 123.449 121.223 0.106 0.000 2.603 36 L HA 0.276 4.616 4.340 0.000 0.000 0.242 36 L C 1.267 178.123 176.870 -0.024 0.000 1.169 36 L CA -0.408 54.486 54.840 0.091 0.000 1.029 36 L CB 0.395 42.553 42.059 0.165 0.000 1.361 36 L HN 0.232 nan 8.230 nan 0.000 0.439 37 D N 0.243 120.632 120.400 -0.018 0.000 2.312 37 D HA -0.102 4.538 4.640 0.000 0.000 0.211 37 D C 1.645 177.852 176.300 -0.155 0.000 0.964 37 D CA 0.919 54.839 54.000 -0.135 0.000 0.877 37 D CB 0.306 41.198 40.800 0.154 0.000 0.924 37 D HN 0.412 nan 8.370 nan 0.000 0.515 38 G N 0.967 109.738 108.800 -0.049 0.000 2.394 38 G HA2 -0.072 3.888 3.960 0.000 0.000 0.214 38 G HA3 -0.072 3.888 3.960 0.000 0.000 0.214 38 G C 1.812 176.718 174.900 0.009 0.000 1.176 38 G CA 1.266 46.354 45.100 -0.021 0.000 0.786 38 G HN 0.464 nan 8.290 nan 0.000 0.533 39 A N 0.915 123.749 122.820 0.022 0.000 1.930 39 A HA 0.190 4.510 4.320 0.000 0.000 0.217 39 A C 2.683 180.337 177.584 0.118 0.000 1.175 39 A CA 1.995 54.129 52.037 0.162 0.000 0.627 39 A CB -1.078 18.073 19.000 0.251 0.000 0.815 39 A HN 0.518 nan 8.150 nan 0.000 0.443 40 G N 0.181 108.853 108.800 -0.214 0.000 2.491 40 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 40 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 40 G C 1.510 176.244 174.900 -0.277 0.000 1.180 40 G CA 1.396 46.096 45.100 -0.666 0.000 0.774 40 G HN 0.530 nan 8.290 nan 0.000 0.562 41 L N -0.331 120.796 121.223 -0.160 0.000 2.017 41 L HA 0.089 4.429 4.340 0.000 0.000 0.208 41 L C 2.497 179.528 176.870 0.268 0.000 1.073 41 L CA 1.897 56.857 54.840 0.201 0.000 0.745 41 L CB -0.823 41.337 42.059 0.169 0.000 0.894 41 L HN 0.233 nan 8.230 nan 0.000 0.432 42 F N -0.212 119.794 119.950 0.094 0.000 2.065 42 F HA -0.274 4.253 4.527 0.000 0.000 0.298 42 F C 2.071 177.968 175.800 0.163 0.000 1.112 42 F CA 2.142 60.200 58.000 0.098 0.000 1.212 42 F CB -0.323 38.706 39.000 0.049 0.000 0.975 42 F HN 0.078 nan 8.300 nan 0.000 0.476 43 L N -1.268 120.126 121.223 0.285 0.000 2.156 43 L HA -0.154 4.186 4.340 0.000 0.000 0.208 43 L C 2.345 179.335 176.870 0.200 0.000 1.095 43 L CA 1.036 56.008 54.840 0.221 0.000 0.770 43 L CB -0.802 41.447 42.059 0.316 0.000 0.914 43 L HN 0.236 nan 8.230 nan 0.000 0.439 44 F N 1.372 121.408 119.950 0.143 0.000 2.075 44 F HA -0.276 4.251 4.527 0.000 0.000 0.297 44 F C 2.196 178.028 175.800 0.053 0.000 1.113 44 F CA 1.893 59.980 58.000 0.145 0.000 1.218 44 F CB -0.132 39.005 39.000 0.227 0.000 0.984 44 F HN 0.096 nan 8.300 nan 0.000 0.472 45 D N -1.210 119.304 120.400 0.192 0.000 2.178 45 D HA -0.194 4.446 4.640 0.000 0.000 0.202 45 D C 1.988 178.203 176.300 -0.143 0.000 0.974 45 D CA 1.559 55.575 54.000 0.027 0.000 0.841 45 D CB -0.546 40.295 40.800 0.069 0.000 0.953 45 D HN 0.456 nan 8.370 nan 0.000 0.478 46 H N 0.644 119.515 119.070 -0.331 0.000 2.357 46 H HA 0.074 4.630 4.556 0.000 0.000 0.301 46 H C 1.877 177.042 175.328 -0.273 0.000 1.082 46 H CA 1.799 57.621 56.048 -0.378 0.000 1.342 46 H CB -0.104 29.323 29.762 -0.559 0.000 1.389 46 H HN 0.035 nan 8.280 nan 0.000 0.511 47 A N 0.848 123.524 122.820 -0.241 0.000 1.908 47 A HA -0.131 4.189 4.320 0.000 0.000 0.218 47 A C 2.610 180.059 177.584 -0.224 0.000 1.181 47 A CA 1.897 53.841 52.037 -0.155 0.000 0.627 47 A CB -1.385 17.581 19.000 -0.057 0.000 0.818 47 A HN 0.608 nan 8.150 nan 0.000 0.445 48 A N -0.544 122.083 122.820 -0.322 0.000 1.933 48 A HA -0.142 4.178 4.320 0.000 0.000 0.218 48 A C 1.971 179.452 177.584 -0.171 0.000 1.175 48 A CA 2.130 54.018 52.037 -0.248 0.000 0.628 48 A CB -0.453 18.370 19.000 -0.296 0.000 0.814 48 A HN 0.519 nan 8.150 nan 0.000 0.444 49 E N 0.308 120.353 120.200 -0.258 0.000 2.110 49 E HA -0.162 4.189 4.350 0.000 0.000 0.193 49 E C 1.880 178.144 176.600 -0.561 0.000 0.988 49 E CA 1.457 57.649 56.400 -0.347 0.000 0.804 49 E CB -0.149 29.374 29.700 -0.294 0.000 0.745 49 E HN 0.569 nan 8.360 nan 0.000 0.458 50 E N -0.426 119.520 120.200 -0.425 0.000 2.077 50 E HA -0.203 4.147 4.350 0.000 0.000 0.193 50 E C 1.975 178.533 176.600 -0.071 0.000 0.989 50 E CA 0.997 57.260 56.400 -0.229 0.000 0.800 50 E CB -0.710 28.961 29.700 -0.048 0.000 0.746 50 E HN 0.436 nan 8.360 nan 0.000 0.452 51 Y N 2.407 122.620 120.300 -0.145 0.000 2.224 51 Y HA -0.189 4.361 4.550 0.000 0.000 0.289 51 Y C 2.074 177.927 175.900 -0.078 0.000 1.146 51 Y CA 1.515 59.567 58.100 -0.080 0.000 1.182 51 Y CB 0.140 38.550 38.460 -0.083 0.000 0.983 51 Y HN -0.068 nan 8.280 nan 0.000 0.524 52 E N -0.356 119.756 120.200 -0.148 0.000 2.085 52 E HA -0.245 4.105 4.350 0.000 0.000 0.194 52 E C 2.007 178.535 176.600 -0.121 0.000 0.994 52 E CA 1.964 58.255 56.400 -0.182 0.000 0.801 52 E CB -0.641 28.964 29.700 -0.159 0.000 0.743 52 E HN 0.755 nan 8.360 nan 0.000 0.453 53 H N 0.301 119.355 119.070 -0.025 0.000 2.353 53 H HA -0.020 4.536 4.556 0.000 0.000 0.300 53 H C 2.115 177.400 175.328 -0.072 0.000 1.090 53 H CA 0.889 56.962 56.048 0.042 0.000 1.327 53 H CB 0.036 29.872 29.762 0.123 0.000 1.383 53 H HN 0.198 nan 8.280 nan 0.000 0.508 54 A N 1.660 124.469 122.820 -0.018 0.000 1.883 54 A HA -0.229 4.091 4.320 0.000 0.000 0.217 54 A C 2.125 179.607 177.584 -0.169 0.000 1.186 54 A CA 1.768 53.743 52.037 -0.103 0.000 0.624 54 A CB -0.343 18.568 19.000 -0.148 0.000 0.822 54 A HN 0.327 nan 8.150 nan 0.000 0.444 55 K N -0.369 119.839 120.400 -0.321 0.000 2.057 55 K HA -0.136 4.184 4.320 0.000 0.000 0.207 55 K C 2.099 178.645 176.600 -0.090 0.000 1.049 55 K CA 1.601 57.736 56.287 -0.254 0.000 0.931 55 K CB -0.175 32.137 32.500 -0.314 0.000 0.714 55 K HN 0.431 nan 8.250 nan 0.000 0.440 56 K N 0.808 121.180 120.400 -0.047 0.000 2.097 56 K HA -0.076 4.244 4.320 0.000 0.000 0.205 56 K C 2.112 178.863 176.600 0.252 0.000 1.050 56 K CA 0.979 57.286 56.287 0.034 0.000 0.938 56 K CB -0.082 32.325 32.500 -0.155 0.000 0.718 56 K HN 0.085 nan 8.250 nan 0.000 0.442 57 L N 0.692 122.045 121.223 0.217 0.000 2.046 57 L HA -0.178 4.162 4.340 0.000 0.000 0.208 57 L C 2.311 179.267 176.870 0.142 0.000 1.077 57 L CA 1.092 56.070 54.840 0.229 0.000 0.747 57 L CB -0.440 41.673 42.059 0.090 0.000 0.896 57 L HN 0.155 nan 8.230 nan 0.000 0.432 58 I N -0.030 120.573 120.570 0.055 0.000 2.208 58 I HA -0.330 3.840 4.170 0.000 0.000 0.245 58 I C 2.458 178.582 176.117 0.012 0.000 1.097 58 I CA 1.566 62.876 61.300 0.016 0.000 1.363 58 I CB -0.227 37.760 38.000 -0.023 0.000 1.051 58 I HN 0.174 nan 8.210 nan 0.000 0.413 59 I N -0.059 120.527 120.570 0.027 0.000 2.208 59 I HA -0.344 3.826 4.170 0.000 0.000 0.245 59 I C 2.482 178.600 176.117 0.002 0.000 1.097 59 I CA 1.598 62.907 61.300 0.015 0.000 1.363 59 I CB -0.370 37.646 38.000 0.027 0.000 1.051 59 I HN 0.166 nan 8.210 nan 0.000 0.413 60 F N 1.418 121.260 119.950 -0.180 0.000 2.134 60 F HA -0.186 4.341 4.527 0.000 0.000 0.299 60 F C 2.194 177.842 175.800 -0.255 0.000 1.097 60 F CA 1.568 59.333 58.000 -0.392 0.000 1.264 60 F CB -0.289 38.129 39.000 -0.970 0.000 1.001 60 F HN -0.120 nan 8.300 nan 0.000 0.479 61 L N 0.129 121.263 121.223 -0.149 0.000 2.012 61 L HA -0.304 4.036 4.340 0.000 0.000 0.210 61 L C 2.340 179.090 176.870 -0.199 0.000 1.073 61 L CA 1.514 56.242 54.840 -0.186 0.000 0.748 61 L CB -1.025 41.000 42.059 -0.056 0.000 0.891 61 L HN 0.151 nan 8.230 nan 0.000 0.431 62 N N 0.382 119.002 118.700 -0.133 0.000 2.094 62 N HA -0.241 4.499 4.740 0.000 0.000 0.191 62 N C 1.712 177.135 175.510 -0.146 0.000 1.023 62 N CA 1.846 54.829 53.050 -0.112 0.000 0.857 62 N CB -0.330 38.115 38.487 -0.069 0.000 1.013 62 N HN 0.584 nan 8.380 nan 0.000 0.426 63 E N 0.021 120.106 120.200 -0.192 0.000 2.268 63 E HA -0.063 4.287 4.350 0.000 0.000 0.195 63 E C 0.596 177.051 176.600 -0.242 0.000 0.995 63 E CA 0.793 57.079 56.400 -0.189 0.000 0.836 63 E CB -0.148 29.451 29.700 -0.168 0.000 0.763 63 E HN 0.233 nan 8.360 nan 0.000 0.491 64 N N 1.038 119.528 118.700 -0.350 0.000 2.314 64 N HA 0.015 4.756 4.740 0.000 0.000 0.200 64 N C -0.453 174.933 175.510 -0.205 0.000 1.135 64 N CA 0.125 52.978 53.050 -0.328 0.000 0.835 64 N CB 0.207 38.390 38.487 -0.507 0.000 0.989 64 N HN 0.126 nan 8.380 nan 0.000 0.478 65 N N 0.021 118.624 118.700 -0.163 0.000 2.735 65 N HA -0.147 4.593 4.740 0.000 0.000 0.248 65 N C -1.164 174.281 175.510 -0.108 0.000 1.083 65 N CA 0.439 53.419 53.050 -0.118 0.000 0.703 65 N CB -1.386 37.040 38.487 -0.102 0.000 1.005 65 N HN 0.000 nan 8.380 nan 0.000 0.550 66 V N 0.672 120.512 119.914 -0.123 0.000 2.370 66 V HA 0.365 4.485 4.120 0.000 0.000 0.279 66 V C -1.824 174.228 176.094 -0.068 0.000 1.029 66 V CA -1.504 60.739 62.300 -0.095 0.000 0.870 66 V CB 1.633 33.391 31.823 -0.108 0.000 0.984 66 V HN -0.031 nan 8.190 nan 0.000 0.451 67 P HA 0.088 nan 4.420 nan 0.000 0.264 67 P C -0.427 176.858 177.300 -0.025 0.000 1.193 67 P CA 0.041 63.120 63.100 -0.035 0.000 0.763 67 P CB 0.442 32.125 31.700 -0.028 0.000 0.810 68 V N 5.158 125.061 119.914 -0.019 0.000 2.455 68 V HA 0.090 4.210 4.120 0.000 0.000 0.273 68 V C 0.553 176.647 176.094 0.001 0.000 1.045 68 V CA 0.069 62.365 62.300 -0.007 0.000 0.976 68 V CB 0.495 32.316 31.823 -0.003 0.000 0.993 68 V HN 0.435 nan 8.190 nan 0.000 0.475 69 Q N 5.215 125.018 119.800 0.006 0.000 2.466 69 Q HA 0.466 4.806 4.340 0.000 0.000 0.242 69 Q C -0.798 175.213 176.000 0.018 0.000 1.046 69 Q CA -0.167 55.642 55.803 0.010 0.000 0.841 69 Q CB 1.681 30.423 28.738 0.007 0.000 1.193 69 Q HN 0.645 nan 8.270 nan 0.000 0.508 70 L N 2.714 123.950 121.223 0.022 0.000 2.281 70 L HA 0.327 4.667 4.340 0.000 0.000 0.285 70 L C 1.093 177.980 176.870 0.028 0.000 1.074 70 L CA -0.363 54.496 54.840 0.031 0.000 0.817 70 L CB 0.778 42.859 42.059 0.037 0.000 1.168 70 L HN 0.487 nan 8.230 nan 0.000 0.434 71 T N -0.578 113.994 114.554 0.031 0.000 2.849 71 T HA 0.321 4.671 4.350 0.000 0.000 0.276 71 T C 0.412 175.130 174.700 0.029 0.000 0.971 71 T CA -0.834 61.283 62.100 0.027 0.000 0.949 71 T CB 1.116 70.001 68.868 0.028 0.000 1.093 71 T HN 0.449 nan 8.240 nan 0.000 0.545 72 S N 0.471 116.185 115.700 0.024 0.000 2.549 72 S HA 0.266 4.736 4.470 0.000 0.000 0.286 72 S C 0.128 174.744 174.600 0.028 0.000 1.314 72 S CA -0.521 57.693 58.200 0.023 0.000 1.062 72 S CB -0.483 62.727 63.200 0.017 0.000 0.865 72 S HN 0.516 nan 8.310 nan 0.000 0.498 73 I N 2.894 123.482 120.570 0.029 0.000 2.304 73 I HA 0.136 4.306 4.170 0.000 0.000 0.291 73 I C 0.422 176.553 176.117 0.024 0.000 1.018 73 I CA -0.292 61.028 61.300 0.033 0.000 1.260 73 I CB 0.993 39.018 38.000 0.042 0.000 1.390 73 I HN 0.494 nan 8.210 nan 0.000 0.475 74 S N 4.941 120.654 115.700 0.021 0.000 2.560 74 S HA 0.282 4.752 4.470 0.000 0.000 0.284 74 S C 0.523 175.131 174.600 0.013 0.000 1.327 74 S CA -0.862 57.347 58.200 0.014 0.000 1.055 74 S CB 0.913 64.119 63.200 0.009 0.000 0.868 74 S HN 0.728 nan 8.310 nan 0.000 0.506 75 A N 4.702 127.529 122.820 0.011 0.000 2.524 75 A HA 0.380 4.700 4.320 0.000 0.000 0.250 75 A C -1.416 176.184 177.584 0.026 0.000 1.078 75 A CA -0.989 51.057 52.037 0.015 0.000 0.761 75 A CB -0.673 18.330 19.000 0.006 0.000 1.012 75 A HN 0.613 nan 8.150 nan 0.000 0.500 76 P HA 0.172 nan 4.420 nan 0.000 0.274 76 P C -0.363 176.984 177.300 0.078 0.000 1.237 76 P CA -0.431 62.693 63.100 0.040 0.000 0.793 76 P CB 0.497 32.229 31.700 0.053 0.000 0.977 77 E N 0.828 121.040 120.200 0.020 0.000 2.502 77 E HA -0.093 4.257 4.350 0.000 0.000 0.261 77 E C 0.974 177.530 176.600 -0.073 0.000 0.974 77 E CA 0.398 56.734 56.400 -0.106 0.000 0.936 77 E CB 0.128 29.670 29.700 -0.263 0.000 0.926 77 E HN 0.628 nan 8.360 nan 0.000 0.459 78 H N 1.560 120.470 119.070 -0.267 0.000 3.255 78 H HA 0.246 4.802 4.556 0.000 0.000 0.256 78 H C -0.243 174.978 175.328 -0.177 0.000 1.049 78 H CA -0.256 55.749 56.048 -0.071 0.000 1.202 78 H CB 0.565 30.359 29.762 0.054 0.000 1.497 78 H HN 0.147 nan 8.280 nan 0.000 0.503 79 K N 1.012 120.871 120.400 -0.901 0.000 2.183 79 K HA 0.468 4.788 4.320 0.000 0.000 0.274 79 K C -1.454 174.581 176.600 -0.942 0.000 1.009 79 K CA -0.419 55.524 56.287 -0.574 0.000 0.888 79 K CB 1.600 33.828 32.500 -0.454 0.000 1.078 79 K HN -0.064 nan 8.250 nan 0.000 0.459 80 F N 0.111 119.873 119.950 -0.314 0.000 2.613 80 F HA 0.236 4.763 4.527 0.000 0.000 0.314 80 F C 1.237 176.717 175.800 -0.533 0.000 1.075 80 F CA -0.811 56.809 58.000 -0.633 0.000 0.945 80 F CB 1.912 40.221 39.000 -1.153 0.000 1.310 80 F HN 0.523 nan 8.300 nan 0.000 0.467 81 E N 0.657 120.718 120.200 -0.231 0.000 2.190 81 E HA 0.363 4.713 4.350 0.000 0.000 0.191 81 E C 0.616 177.142 176.600 -0.123 0.000 0.978 81 E CA 0.419 56.758 56.400 -0.101 0.000 0.839 81 E CB 0.565 30.234 29.700 -0.053 0.000 0.787 81 E HN 0.778 nan 8.360 nan 0.000 0.473 82 G N -0.284 108.270 108.800 -0.410 0.000 2.315 82 G HA2 0.067 4.027 3.960 0.000 0.000 0.294 82 G HA3 0.067 4.027 3.960 0.000 0.000 0.294 82 G C -0.335 174.401 174.900 -0.275 0.000 1.300 82 G CA -0.686 44.261 45.100 -0.256 0.000 0.843 82 G HN 0.021 nan 8.290 nan 0.000 0.527 83 L N 0.288 121.516 121.223 0.008 0.000 2.046 83 L HA 0.082 4.422 4.340 0.000 0.000 0.208 83 L C 2.899 179.856 176.870 0.146 0.000 1.077 83 L CA 3.482 58.393 54.840 0.119 0.000 0.747 83 L CB -0.766 41.403 42.059 0.183 0.000 0.896 83 L HN 0.689 nan 8.230 nan 0.000 0.432 84 T N -0.960 113.641 114.554 0.079 0.000 2.708 84 T HA -0.255 4.095 4.350 0.000 0.000 0.266 84 T C 1.756 176.501 174.700 0.075 0.000 1.037 84 T CA 1.654 63.803 62.100 0.082 0.000 1.146 84 T CB -0.275 68.616 68.868 0.039 0.000 0.865 84 T HN 0.479 nan 8.240 nan 0.000 0.435 85 Q N 0.400 120.201 119.800 0.002 0.000 2.084 85 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 85 Q C 2.372 178.341 176.000 -0.053 0.000 0.978 85 Q CA 1.306 57.098 55.803 -0.019 0.000 0.844 85 Q CB -0.324 28.384 28.738 -0.051 0.000 0.898 85 Q HN 0.533 nan 8.270 nan 0.000 0.426 86 I N -0.004 120.462 120.570 -0.173 0.000 2.163 86 I HA -0.295 3.875 4.170 0.000 0.000 0.243 86 I C 1.868 177.849 176.117 -0.225 0.000 1.085 86 I CA 1.368 62.453 61.300 -0.359 0.000 1.347 86 I CB -0.237 37.421 38.000 -0.570 0.000 1.044 86 I HN 0.191 nan 8.210 nan 0.000 0.408 87 F N 0.076 120.035 119.950 0.014 0.000 2.367 87 F HA -0.134 4.393 4.527 0.000 0.000 0.298 87 F C 2.668 178.576 175.800 0.179 0.000 1.094 87 F CA 0.923 59.009 58.000 0.143 0.000 1.409 87 F CB -0.338 38.713 39.000 0.085 0.000 1.064 87 F HN 0.044 nan 8.300 nan 0.000 0.528 88 Q N 0.689 120.635 119.800 0.243 0.000 2.050 88 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 88 Q C 2.184 178.282 176.000 0.163 0.000 0.980 88 Q CA 1.427 57.355 55.803 0.209 0.000 0.840 88 Q CB -0.279 28.537 28.738 0.129 0.000 0.898 88 Q HN 0.413 nan 8.270 nan 0.000 0.424 89 K N 0.002 120.449 120.400 0.078 0.000 2.057 89 K HA -0.112 4.208 4.320 0.000 0.000 0.207 89 K C 2.053 178.674 176.600 0.034 0.000 1.049 89 K CA 1.209 57.513 56.287 0.028 0.000 0.931 89 K CB -0.126 32.364 32.500 -0.017 0.000 0.714 89 K HN 0.126 nan 8.250 nan 0.000 0.440 90 A N 0.583 123.428 122.820 0.041 0.000 1.898 90 A HA -0.193 4.127 4.320 0.000 0.000 0.216 90 A C 2.052 179.707 177.584 0.118 0.000 1.181 90 A CA 1.222 53.292 52.037 0.055 0.000 0.620 90 A CB -0.708 18.363 19.000 0.118 0.000 0.819 90 A HN 0.398 nan 8.150 nan 0.000 0.442 91 Y N 1.075 121.456 120.300 0.136 0.000 2.145 91 Y HA -0.177 4.373 4.550 0.000 0.000 0.286 91 Y C 2.163 178.112 175.900 0.080 0.000 1.145 91 Y CA 1.973 60.161 58.100 0.147 0.000 1.148 91 Y CB -0.583 38.003 38.460 0.210 0.000 0.981 91 Y HN 0.505 nan 8.280 nan 0.000 0.507 92 E N -1.366 118.805 120.200 -0.048 0.000 2.118 92 E HA -0.308 4.042 4.350 0.000 0.000 0.195 92 E C 2.030 178.600 176.600 -0.050 0.000 0.992 92 E CA 1.465 57.791 56.400 -0.125 0.000 0.804 92 E CB -0.385 29.295 29.700 -0.034 0.000 0.741 92 E HN 0.607 nan 8.360 nan 0.000 0.458 93 H N 1.036 120.059 119.070 -0.080 0.000 2.321 93 H HA -0.087 4.469 4.556 0.000 0.000 0.300 93 H C 1.930 177.257 175.328 -0.001 0.000 1.087 93 H CA 1.572 57.592 56.048 -0.047 0.000 1.319 93 H CB 0.215 29.911 29.762 -0.110 0.000 1.379 93 H HN 0.020 nan 8.280 nan 0.000 0.501 94 E N 0.641 120.787 120.200 -0.089 0.000 2.077 94 E HA -0.189 4.161 4.350 0.000 0.000 0.193 94 E C 2.264 178.778 176.600 -0.144 0.000 0.989 94 E CA 1.067 57.396 56.400 -0.118 0.000 0.800 94 E CB -0.232 29.442 29.700 -0.043 0.000 0.746 94 E HN 0.696 nan 8.360 nan 0.000 0.452 95 Q N -0.242 119.444 119.800 -0.190 0.000 2.112 95 Q HA -0.206 4.134 4.340 0.000 0.000 0.206 95 Q C 2.302 178.224 176.000 -0.130 0.000 0.987 95 Q CA 1.523 57.211 55.803 -0.192 0.000 0.858 95 Q CB -0.364 28.201 28.738 -0.289 0.000 0.905 95 Q HN 0.497 nan 8.270 nan 0.000 0.420 96 H N 0.439 119.388 119.070 -0.202 0.000 2.357 96 H HA -0.105 4.451 4.556 0.000 0.000 0.301 96 H C 1.885 177.096 175.328 -0.195 0.000 1.082 96 H CA 1.090 57.032 56.048 -0.176 0.000 1.342 96 H CB 0.267 29.933 29.762 -0.160 0.000 1.389 96 H HN 0.164 nan 8.280 nan 0.000 0.511 97 I N 0.880 121.220 120.570 -0.383 0.000 2.179 97 I HA -0.217 3.953 4.170 0.000 0.000 0.242 97 I C 2.658 178.574 176.117 -0.335 0.000 1.088 97 I CA 0.853 61.925 61.300 -0.380 0.000 1.357 97 I CB -1.293 36.551 38.000 -0.260 0.000 1.051 97 I HN 0.213 nan 8.210 nan 0.000 0.409 98 S N 0.270 115.815 115.700 -0.258 0.000 2.365 98 S HA -0.263 4.207 4.470 0.000 0.000 0.225 98 S C 1.957 176.422 174.600 -0.225 0.000 1.039 98 S CA 1.631 59.695 58.200 -0.227 0.000 1.033 98 S CB -0.322 62.796 63.200 -0.136 0.000 0.887 98 S HN 0.471 nan 8.310 nan 0.000 0.447 99 E N 0.866 120.939 120.200 -0.212 0.000 2.085 99 E HA -0.171 4.179 4.350 0.000 0.000 0.194 99 E C 2.222 178.698 176.600 -0.207 0.000 0.994 99 E CA 1.450 57.742 56.400 -0.180 0.000 0.801 99 E CB -0.118 29.496 29.700 -0.143 0.000 0.743 99 E HN 0.641 nan 8.360 nan 0.000 0.453 100 S N 0.321 115.839 115.700 -0.303 0.000 2.383 100 S HA -0.141 4.329 4.470 0.000 0.000 0.227 100 S C 2.051 176.534 174.600 -0.195 0.000 1.026 100 S CA 0.983 59.029 58.200 -0.256 0.000 0.981 100 S CB -0.538 62.463 63.200 -0.332 0.000 0.818 100 S HN 0.294 nan 8.310 nan 0.000 0.472 101 I N 2.510 122.925 120.570 -0.258 0.000 2.179 101 I HA -0.178 3.992 4.170 0.000 0.000 0.242 101 I C 2.460 178.450 176.117 -0.211 0.000 1.088 101 I CA 1.209 62.336 61.300 -0.288 0.000 1.357 101 I CB -0.723 36.957 38.000 -0.533 0.000 1.051 101 I HN 0.267 nan 8.210 nan 0.000 0.409 102 N N 1.152 119.738 118.700 -0.189 0.000 2.094 102 N HA -0.259 4.481 4.740 0.000 0.000 0.191 102 N C 1.591 177.060 175.510 -0.069 0.000 1.023 102 N CA 1.513 54.489 53.050 -0.124 0.000 0.857 102 N CB -0.867 37.557 38.487 -0.104 0.000 1.013 102 N HN 0.469 nan 8.380 nan 0.000 0.426 103 N N 0.879 119.539 118.700 -0.066 0.000 2.120 103 N HA -0.102 4.638 4.740 0.000 0.000 0.188 103 N C 1.714 177.233 175.510 0.015 0.000 1.024 103 N CA 0.882 53.920 53.050 -0.021 0.000 0.852 103 N CB 0.015 38.480 38.487 -0.037 0.000 1.003 103 N HN 0.210 nan 8.380 nan 0.000 0.424 104 I N 0.700 121.260 120.570 -0.017 0.000 2.202 104 I HA -0.207 3.963 4.170 0.000 0.000 0.242 104 I C 2.328 178.476 176.117 0.052 0.000 1.091 104 I CA 0.703 62.014 61.300 0.019 0.000 1.368 104 I CB -0.337 37.662 38.000 -0.001 0.000 1.058 104 I HN -0.028 nan 8.210 nan 0.000 0.410 105 V N 1.053 120.962 119.914 -0.009 0.000 2.343 105 V HA -0.326 3.794 4.120 0.000 0.000 0.247 105 V C 2.225 178.392 176.094 0.121 0.000 1.051 105 V CA 2.394 64.702 62.300 0.013 0.000 1.036 105 V CB -0.732 31.021 31.823 -0.117 0.000 0.654 105 V HN 0.459 nan 8.190 nan 0.000 0.451 106 D N -0.660 119.788 120.400 0.079 0.000 2.123 106 D HA -0.249 4.391 4.640 0.000 0.000 0.196 106 D C 2.078 178.421 176.300 0.072 0.000 0.992 106 D CA 1.799 55.844 54.000 0.075 0.000 0.833 106 D CB -0.154 40.674 40.800 0.046 0.000 0.954 106 D HN 0.642 nan 8.370 nan 0.000 0.455 107 H N -0.716 118.363 119.070 0.016 0.000 2.353 107 H HA 0.037 4.593 4.556 0.000 0.000 0.300 107 H C 1.927 177.260 175.328 0.008 0.000 1.090 107 H CA 1.803 57.857 56.048 0.011 0.000 1.327 107 H CB -0.199 29.569 29.762 0.010 0.000 1.383 107 H HN 0.182 nan 8.280 nan 0.000 0.508 108 A N 0.750 123.655 122.820 0.142 0.000 1.883 108 A HA -0.178 4.142 4.320 0.000 0.000 0.217 108 A C 2.492 180.018 177.584 -0.096 0.000 1.186 108 A CA 1.811 53.888 52.037 0.067 0.000 0.624 108 A CB -0.875 18.209 19.000 0.140 0.000 0.822 108 A HN 0.521 nan 8.150 nan 0.000 0.444 109 I N -0.624 119.915 120.570 -0.051 0.000 2.163 109 I HA -0.301 3.869 4.170 0.000 0.000 0.243 109 I C 2.491 178.529 176.117 -0.132 0.000 1.085 109 I CA 1.862 63.079 61.300 -0.138 0.000 1.347 109 I CB -0.351 37.634 38.000 -0.025 0.000 1.044 109 I HN 0.327 nan 8.210 nan 0.000 0.408 110 K N 0.514 120.836 120.400 -0.130 0.000 2.147 110 K HA -0.125 4.195 4.320 0.000 0.000 0.205 110 K C 1.936 178.433 176.600 -0.172 0.000 1.049 110 K CA 1.793 57.987 56.287 -0.156 0.000 0.936 110 K CB -0.155 32.219 32.500 -0.210 0.000 0.722 110 K HN 0.388 nan 8.250 nan 0.000 0.446 111 S N 0.177 115.754 115.700 -0.205 0.000 2.556 111 S HA 0.131 4.601 4.470 0.000 0.000 0.216 111 S C 0.119 174.672 174.600 -0.079 0.000 0.970 111 S CA -0.279 57.841 58.200 -0.134 0.000 0.912 111 S CB -0.022 63.111 63.200 -0.112 0.000 0.790 111 S HN 0.184 nan 8.310 nan 0.000 0.504 112 K N 0.668 120.995 120.400 -0.122 0.000 3.192 112 K HA -0.150 4.170 4.320 0.000 0.000 0.278 112 K C -0.904 175.626 176.600 -0.118 0.000 1.164 112 K CA 0.868 57.097 56.287 -0.097 0.000 0.816 112 K CB -1.787 30.736 32.500 0.039 0.000 1.256 112 K HN 0.477 nan 8.250 nan 0.000 0.497 113 D N 0.660 120.944 120.400 -0.194 0.000 2.522 113 D HA 0.087 4.727 4.640 0.000 0.000 0.218 113 D C 0.840 177.086 176.300 -0.090 0.000 1.149 113 D CA -0.183 53.785 54.000 -0.053 0.000 0.981 113 D CB 0.296 41.122 40.800 0.044 0.000 1.041 113 D HN 0.206 nan 8.370 nan 0.000 0.518 114 H N 1.717 120.863 119.070 0.127 0.000 2.551 114 H HA 0.112 4.668 4.556 0.000 0.000 0.266 114 H C 1.683 177.146 175.328 0.226 0.000 0.964 114 H CA 0.722 56.865 56.048 0.159 0.000 1.180 114 H CB 0.550 30.341 29.762 0.047 0.000 1.408 114 H HN 0.487 nan 8.280 nan 0.000 0.563 115 A N 0.692 123.683 122.820 0.285 0.000 1.877 115 A HA -0.150 4.170 4.320 0.000 0.000 0.216 115 A C 2.505 180.302 177.584 0.356 0.000 1.186 115 A CA 2.045 54.265 52.037 0.304 0.000 0.620 115 A CB -0.730 18.431 19.000 0.269 0.000 0.822 115 A HN 0.297 nan 8.150 nan 0.000 0.443 116 T N -1.030 113.725 114.554 0.336 0.000 2.812 116 T HA -0.061 4.289 4.350 0.000 0.000 0.264 116 T C 1.607 176.410 174.700 0.171 0.000 1.042 116 T CA 1.277 63.534 62.100 0.262 0.000 1.140 116 T CB -0.407 68.630 68.868 0.282 0.000 0.870 116 T HN 0.447 nan 8.240 nan 0.000 0.445 117 F N 3.109 123.094 119.950 0.059 0.000 2.043 117 F HA -0.235 4.292 4.527 0.000 0.000 0.297 117 F C 2.407 178.233 175.800 0.042 0.000 1.121 117 F CA 1.776 59.794 58.000 0.030 0.000 1.199 117 F CB -0.368 38.659 39.000 0.045 0.000 0.968 117 F HN 0.111 nan 8.300 nan 0.000 0.478 118 N N 0.179 119.091 118.700 0.353 0.000 2.084 118 N HA -0.291 4.449 4.740 0.000 0.000 0.190 118 N C 2.200 177.755 175.510 0.076 0.000 1.030 118 N CA 1.812 55.002 53.050 0.233 0.000 0.849 118 N CB -0.705 37.956 38.487 0.290 0.000 1.012 118 N HN 0.476 nan 8.380 nan 0.000 0.423 119 F N 1.692 121.610 119.950 -0.053 0.000 2.126 119 F HA -0.086 4.441 4.527 0.000 0.000 0.299 119 F C 2.046 177.729 175.800 -0.197 0.000 1.096 119 F CA 1.119 59.034 58.000 -0.143 0.000 1.255 119 F CB -0.229 38.426 39.000 -0.575 0.000 0.997 119 F HN 0.008 nan 8.300 nan 0.000 0.479 120 L N 0.359 121.256 121.223 -0.543 0.000 2.551 120 L HA -0.117 4.223 4.340 0.000 0.000 0.228 120 L C 2.178 178.558 176.870 -0.818 0.000 1.153 120 L CA 0.076 54.441 54.840 -0.792 0.000 0.851 120 L CB -0.588 41.202 42.059 -0.449 0.000 0.959 120 L HN 0.215 nan 8.230 nan 0.000 0.451 121 Q N 0.168 119.620 119.800 -0.580 0.000 2.124 121 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 121 Q C 2.045 177.846 176.000 -0.333 0.000 0.977 121 Q CA 1.657 57.212 55.803 -0.412 0.000 0.850 121 Q CB -0.419 28.183 28.738 -0.226 0.000 0.901 121 Q HN 0.750 nan 8.270 nan 0.000 0.429 122 W N -0.474 120.670 121.300 -0.260 0.000 2.363 122 W HA -0.205 4.455 4.660 0.000 0.000 0.296 122 W C 1.624 178.054 176.519 -0.148 0.000 1.212 122 W CA 0.798 58.030 57.345 -0.189 0.000 1.260 122 W CB -1.251 28.083 29.460 -0.211 0.000 1.131 122 W HN 0.091 nan 8.180 nan 0.000 0.530 123 Y N 2.263 121.654 120.300 -1.515 0.000 2.243 123 Y HA -0.091 4.459 4.550 0.000 0.000 0.293 123 Y C 2.664 178.116 175.900 -0.747 0.000 1.124 123 Y CA 1.500 58.665 58.100 -1.557 0.000 1.159 123 Y CB -0.961 36.248 38.460 -2.085 0.000 1.008 123 Y HN -0.186 nan 8.280 nan 0.000 0.527 124 V N 0.531 120.070 119.914 -0.625 0.000 2.287 124 V HA -0.347 3.773 4.120 0.000 0.000 0.248 124 V C 2.709 178.648 176.094 -0.257 0.000 1.053 124 V CA 2.011 64.039 62.300 -0.453 0.000 1.027 124 V CB -1.657 29.933 31.823 -0.388 0.000 0.646 124 V HN 0.483 nan 8.190 nan 0.000 0.447 125 A N -0.442 122.269 122.820 -0.181 0.000 1.858 125 A HA -0.251 4.069 4.320 0.000 0.000 0.216 125 A C 2.187 179.785 177.584 0.023 0.000 1.190 125 A CA 1.957 53.970 52.037 -0.039 0.000 0.617 125 A CB -0.569 18.427 19.000 -0.006 0.000 0.827 125 A HN 0.615 nan 8.150 nan 0.000 0.443 126 E N -1.103 119.105 120.200 0.013 0.000 2.110 126 E HA -0.261 4.089 4.350 0.000 0.000 0.193 126 E C 2.262 178.885 176.600 0.039 0.000 0.988 126 E CA 1.414 57.862 56.400 0.081 0.000 0.804 126 E CB -0.117 29.692 29.700 0.181 0.000 0.745 126 E HN 0.661 nan 8.360 nan 0.000 0.458 127 Q N 0.336 120.069 119.800 -0.111 0.000 2.119 127 Q HA -0.212 4.128 4.340 0.000 0.000 0.201 127 Q C 1.856 177.847 176.000 -0.015 0.000 0.972 127 Q CA 1.911 57.645 55.803 -0.116 0.000 0.847 127 Q CB -0.346 28.170 28.738 -0.370 0.000 0.903 127 Q HN 0.406 nan 8.270 nan 0.000 0.433 128 H N 0.070 119.090 119.070 -0.083 0.000 2.352 128 H HA -0.072 4.484 4.556 0.000 0.000 0.299 128 H C 1.836 177.190 175.328 0.043 0.000 1.097 128 H CA 2.020 58.052 56.048 -0.026 0.000 1.311 128 H CB 0.007 29.743 29.762 -0.044 0.000 1.377 128 H HN 0.320 nan 8.280 nan 0.000 0.504 129 E N 0.786 120.960 120.200 -0.044 0.000 2.077 129 E HA -0.186 4.164 4.350 0.000 0.000 0.193 129 E C 1.995 178.610 176.600 0.025 0.000 0.989 129 E CA 1.432 57.807 56.400 -0.041 0.000 0.800 129 E CB 0.002 29.742 29.700 0.067 0.000 0.746 129 E HN 0.727 nan 8.360 nan 0.000 0.452 130 E N 0.388 120.660 120.200 0.121 0.000 2.077 130 E HA -0.188 4.162 4.350 0.000 0.000 0.193 130 E C 2.120 178.902 176.600 0.303 0.000 0.989 130 E CA 1.059 57.617 56.400 0.264 0.000 0.800 130 E CB -0.099 29.820 29.700 0.366 0.000 0.746 130 E HN 0.316 nan 8.360 nan 0.000 0.452 131 E N 0.556 120.855 120.200 0.166 0.000 2.051 131 E HA -0.192 4.158 4.350 0.000 0.000 0.192 131 E C 2.142 178.865 176.600 0.204 0.000 0.991 131 E CA 1.195 57.719 56.400 0.207 0.000 0.799 131 E CB 0.139 29.903 29.700 0.106 0.000 0.748 131 E HN 0.038 nan 8.360 nan 0.000 0.449 132 V N 1.357 121.259 119.914 -0.019 0.000 2.287 132 V HA -0.276 3.844 4.120 0.000 0.000 0.248 132 V C 2.486 178.578 176.094 -0.005 0.000 1.053 132 V CA 1.688 63.949 62.300 -0.064 0.000 1.027 132 V CB -0.567 31.125 31.823 -0.219 0.000 0.646 132 V HN 0.359 nan 8.190 nan 0.000 0.447 133 L N -0.463 120.785 121.223 0.042 0.000 2.013 133 L HA -0.179 4.161 4.340 0.000 0.000 0.212 133 L C 2.153 178.994 176.870 -0.049 0.000 1.073 133 L CA 2.182 57.028 54.840 0.009 0.000 0.753 133 L CB -0.717 41.378 42.059 0.061 0.000 0.890 133 L HN 0.258 nan 8.230 nan 0.000 0.432 134 F N -0.081 119.904 119.950 0.059 0.000 2.234 134 F HA -0.151 4.376 4.527 0.000 0.000 0.299 134 F C 2.520 178.221 175.800 -0.166 0.000 1.087 134 F CA 1.562 59.619 58.000 0.095 0.000 1.340 134 F CB -0.542 38.623 39.000 0.275 0.000 1.031 134 F HN 0.095 nan 8.300 nan 0.000 0.500 135 K N 0.770 121.046 120.400 -0.206 0.000 2.032 135 K HA -0.205 4.115 4.320 0.000 0.000 0.209 135 K C 1.481 177.884 176.600 -0.329 0.000 1.048 135 K CA 2.072 57.983 56.287 -0.626 0.000 0.927 135 K CB -0.569 31.678 32.500 -0.421 0.000 0.712 135 K HN 0.157 nan 8.250 nan 0.000 0.441 136 D N 0.762 121.045 120.400 -0.196 0.000 2.117 136 D HA -0.109 4.531 4.640 0.000 0.000 0.197 136 D C 2.123 178.306 176.300 -0.194 0.000 0.987 136 D CA 1.071 54.976 54.000 -0.158 0.000 0.829 136 D CB -0.183 40.559 40.800 -0.098 0.000 0.961 136 D HN 0.297 nan 8.370 nan 0.000 0.460 137 I N 0.367 120.783 120.570 -0.257 0.000 2.252 137 I HA -0.229 3.941 4.170 0.000 0.000 0.245 137 I C 2.322 178.210 176.117 -0.381 0.000 1.102 137 I CA 0.407 61.474 61.300 -0.389 0.000 1.385 137 I CB -0.117 37.461 38.000 -0.703 0.000 1.064 137 I HN 0.010 nan 8.210 nan 0.000 0.414 138 L N 0.969 122.038 121.223 -0.256 0.000 2.012 138 L HA -0.266 4.074 4.340 0.000 0.000 0.210 138 L C 1.959 178.723 176.870 -0.178 0.000 1.073 138 L CA 2.048 56.794 54.840 -0.157 0.000 0.748 138 L CB -0.920 41.089 42.059 -0.082 0.000 0.891 138 L HN 0.176 nan 8.230 nan 0.000 0.431 139 D N -0.494 119.786 120.400 -0.201 0.000 2.133 139 D HA -0.220 4.420 4.640 0.000 0.000 0.195 139 D C 2.202 178.380 176.300 -0.205 0.000 0.997 139 D CA 1.216 55.111 54.000 -0.174 0.000 0.840 139 D CB 0.011 40.713 40.800 -0.164 0.000 0.947 139 D HN 0.163 nan 8.370 nan 0.000 0.452 140 K N 0.397 120.631 120.400 -0.276 0.000 2.057 140 K HA 0.045 4.365 4.320 0.000 0.000 0.206 140 K C 2.105 178.504 176.600 -0.335 0.000 1.050 140 K CA 0.566 56.620 56.287 -0.390 0.000 0.935 140 K CB -0.432 31.683 32.500 -0.642 0.000 0.715 140 K HN 0.152 nan 8.250 nan 0.000 0.439 141 I N 0.739 121.132 120.570 -0.295 0.000 2.226 141 I HA -0.291 3.879 4.170 0.000 0.000 0.245 141 I C 1.927 177.958 176.117 -0.142 0.000 1.100 141 I CA 1.479 62.647 61.300 -0.219 0.000 1.374 141 I CB -0.282 37.587 38.000 -0.219 0.000 1.057 141 I HN 0.272 nan 8.210 nan 0.000 0.413 142 E N 0.572 120.698 120.200 -0.124 0.000 2.085 142 E HA -0.268 4.082 4.350 0.000 0.000 0.194 142 E C 2.128 178.673 176.600 -0.091 0.000 0.994 142 E CA 1.269 57.618 56.400 -0.084 0.000 0.801 142 E CB -0.227 29.431 29.700 -0.069 0.000 0.743 142 E HN 0.329 nan 8.360 nan 0.000 0.453 143 L N 0.981 122.129 121.223 -0.125 0.000 2.056 143 L HA -0.121 4.219 4.340 0.000 0.000 0.207 143 L C 2.009 178.811 176.870 -0.114 0.000 1.078 143 L CA 1.481 56.249 54.840 -0.120 0.000 0.749 143 L CB -0.122 41.846 42.059 -0.152 0.000 0.901 143 L HN 0.084 nan 8.230 nan 0.000 0.433 144 I N -0.409 120.078 120.570 -0.139 0.000 2.193 144 I HA 0.080 4.250 4.170 0.000 0.000 0.240 144 I C 1.440 177.517 176.117 -0.067 0.000 1.084 144 I CA 0.764 61.997 61.300 -0.112 0.000 1.365 144 I CB -0.889 37.027 38.000 -0.139 0.000 1.064 144 I HN 0.479 nan 8.210 nan 0.000 0.410 145 G N 0.694 109.457 108.800 -0.062 0.000 2.728 145 G HA2 -0.266 3.694 3.960 0.000 0.000 0.294 145 G HA3 -0.266 3.694 3.960 0.000 0.000 0.294 145 G C -0.149 174.742 174.900 -0.015 0.000 1.342 145 G CA 0.147 45.226 45.100 -0.034 0.000 0.866 145 G HN 0.330 nan 8.290 nan 0.000 0.534 146 N N 0.144 118.843 118.700 -0.001 0.000 2.368 146 N HA 0.166 4.906 4.740 0.000 0.000 0.178 146 N C 0.756 176.272 175.510 0.011 0.000 1.076 146 N CA 0.459 53.520 53.050 0.018 0.000 0.889 146 N CB 0.393 38.897 38.487 0.029 0.000 1.040 146 N HN 0.672 nan 8.380 nan 0.000 0.463 147 E N 1.661 121.856 120.200 -0.008 0.000 2.408 147 E HA 0.004 4.354 4.350 0.000 0.000 0.259 147 E C -0.326 176.237 176.600 -0.061 0.000 1.110 147 E CA -0.388 55.994 56.400 -0.030 0.000 0.929 147 E CB 0.210 29.891 29.700 -0.032 0.000 0.971 147 E HN 0.333 nan 8.360 nan 0.000 0.438 148 N N 2.074 120.695 118.700 -0.131 0.000 2.117 148 N HA -0.300 4.440 4.740 0.000 0.000 0.364 148 N C -0.732 174.591 175.510 -0.312 0.000 1.148 148 N CA 1.483 54.334 53.050 -0.332 0.000 0.752 148 N CB -0.831 37.411 38.487 -0.407 0.000 0.995 148 N HN 0.828 nan 8.380 nan 0.000 0.561 149 H N -1.363 117.743 119.070 0.060 0.000 3.612 149 H HA -0.226 4.330 4.556 0.000 0.000 0.212 149 H C 1.737 177.140 175.328 0.125 0.000 1.041 149 H CA 1.057 57.173 56.048 0.114 0.000 1.205 149 H CB -1.448 28.389 29.762 0.126 0.000 1.159 149 H HN 0.753 nan 8.280 nan 0.000 0.323 150 G N 1.283 110.158 108.800 0.125 0.000 2.491 150 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 150 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 150 G C 1.577 176.523 174.900 0.075 0.000 1.180 150 G CA 1.261 46.403 45.100 0.070 0.000 0.774 150 G HN 0.216 nan 8.290 nan 0.000 0.562 151 L N -0.354 120.932 121.223 0.106 0.000 2.013 151 L HA -0.115 4.225 4.340 0.000 0.000 0.212 151 L C 2.541 179.494 176.870 0.138 0.000 1.073 151 L CA 1.896 56.806 54.840 0.116 0.000 0.753 151 L CB -1.420 40.726 42.059 0.145 0.000 0.890 151 L HN 0.431 nan 8.230 nan 0.000 0.432 152 Y N 0.348 120.691 120.300 0.070 0.000 2.097 152 Y HA -0.256 4.294 4.550 -0.000 0.000 0.282 152 Y C 2.565 178.489 175.900 0.039 0.000 1.152 152 Y CA 1.575 59.710 58.100 0.057 0.000 1.136 152 Y CB -0.461 38.038 38.460 0.064 0.000 0.975 152 Y HN 0.056 nan 8.280 nan 0.000 0.498 153 L N -0.233 120.944 121.223 -0.077 0.000 2.012 153 L HA -0.261 4.079 4.340 0.000 0.000 0.210 153 L C 2.816 179.591 176.870 -0.158 0.000 1.073 153 L CA 1.380 56.113 54.840 -0.178 0.000 0.748 153 L CB -1.121 40.917 42.059 -0.034 0.000 0.891 153 L HN 0.363 nan 8.230 nan 0.000 0.431 154 A N -0.229 122.529 122.820 -0.103 0.000 1.902 154 A HA -0.296 4.024 4.320 0.000 0.000 0.217 154 A C 1.963 179.486 177.584 -0.103 0.000 1.181 154 A CA 2.220 54.189 52.037 -0.114 0.000 0.623 154 A CB -0.686 18.247 19.000 -0.112 0.000 0.818 154 A HN 0.450 nan 8.150 nan 0.000 0.443 155 D N -1.314 119.031 120.400 -0.092 0.000 2.144 155 D HA -0.132 4.508 4.640 0.000 0.000 0.200 155 D C 2.135 178.358 176.300 -0.128 0.000 0.978 155 D CA 1.145 55.097 54.000 -0.079 0.000 0.833 155 D CB -0.010 40.787 40.800 -0.006 0.000 0.961 155 D HN 0.315 nan 8.370 nan 0.000 0.470 156 Q N -0.799 118.866 119.800 -0.226 0.000 2.119 156 Q HA -0.170 4.170 4.340 0.000 0.000 0.201 156 Q C 1.896 177.807 176.000 -0.148 0.000 0.972 156 Q CA 0.831 56.491 55.803 -0.238 0.000 0.847 156 Q CB -0.567 27.907 28.738 -0.439 0.000 0.903 156 Q HN 0.531 nan 8.270 nan 0.000 0.433 157 Y N 1.024 121.180 120.300 -0.239 0.000 2.181 157 Y HA -0.210 4.340 4.550 0.000 0.000 0.288 157 Y C 2.171 177.923 175.900 -0.246 0.000 1.146 157 Y CA 1.209 59.176 58.100 -0.222 0.000 1.164 157 Y CB -0.082 38.237 38.460 -0.234 0.000 0.982 157 Y HN -0.150 nan 8.280 nan 0.000 0.515 158 V N 0.651 120.434 119.914 -0.219 0.000 2.427 158 V HA -0.267 3.853 4.120 0.000 0.000 0.248 158 V C 2.375 178.323 176.094 -0.242 0.000 1.051 158 V CA 2.129 64.208 62.300 -0.368 0.000 1.048 158 V CB -0.633 30.958 31.823 -0.386 0.000 0.666 158 V HN 0.316 nan 8.190 nan 0.000 0.456 159 K N 0.392 120.702 120.400 -0.151 0.000 2.063 159 K HA -0.162 4.158 4.320 0.000 0.000 0.208 159 K C 2.178 178.718 176.600 -0.100 0.000 1.048 159 K CA 1.637 57.878 56.287 -0.076 0.000 0.928 159 K CB -0.587 31.877 32.500 -0.061 0.000 0.713 159 K HN 0.500 nan 8.250 nan 0.000 0.442 160 G N 1.369 110.058 108.800 -0.185 0.000 2.440 160 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 160 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 160 G C 1.494 176.278 174.900 -0.194 0.000 1.154 160 G CA 1.029 46.011 45.100 -0.197 0.000 0.767 160 G HN 0.263 nan 8.290 nan 0.000 0.552 161 I N 1.413 121.812 120.570 -0.284 0.000 2.142 161 I HA -0.185 3.985 4.170 0.000 0.000 0.240 161 I C 3.343 179.466 176.117 0.011 0.000 1.078 161 I CA 0.999 62.183 61.300 -0.193 0.000 1.343 161 I CB -0.342 37.467 38.000 -0.318 0.000 1.046 161 I HN 0.244 nan 8.210 nan 0.000 0.405 162 A N 0.852 123.735 122.820 0.106 0.000 1.892 162 A HA -0.280 4.040 4.320 0.000 0.000 0.218 162 A C 2.319 179.953 177.584 0.085 0.000 1.188 162 A CA 2.063 54.216 52.037 0.193 0.000 0.631 162 A CB -0.544 18.586 19.000 0.217 0.000 0.822 162 A HN 0.359 nan 8.150 nan 0.000 0.447 163 K N -0.107 120.314 120.400 0.035 0.000 2.155 163 K HA -0.078 4.242 4.320 0.000 0.000 0.203 163 K C 2.383 178.988 176.600 0.008 0.000 1.052 163 K CA 1.303 57.602 56.287 0.020 0.000 0.948 163 K CB -0.131 32.371 32.500 0.004 0.000 0.728 163 K HN 0.665 nan 8.250 nan 0.000 0.448 164 S N 0.821 116.514 115.700 -0.010 0.000 2.423 164 S HA -0.095 4.375 4.470 0.000 0.000 0.231 164 S C 1.834 176.438 174.600 0.006 0.000 1.014 164 S CA 0.661 58.852 58.200 -0.015 0.000 0.965 164 S CB -0.088 63.085 63.200 -0.044 0.000 0.785 164 S HN 0.222 nan 8.310 nan 0.000 0.495 165 R N 0.913 121.426 120.500 0.023 0.000 2.210 165 R HA 0.222 4.562 4.340 0.000 0.000 0.203 165 R C 2.258 178.577 176.300 0.032 0.000 1.010 165 R CA 0.657 56.777 56.100 0.034 0.000 1.008 165 R CB -0.050 30.281 30.300 0.051 0.000 0.923 165 R HN 0.458 nan 8.270 nan 0.000 0.469 166 K N 0.018 120.438 120.400 0.033 0.000 1.973 166 K HA 0.001 4.321 4.320 0.000 0.000 0.210 166 K C 1.101 177.716 176.600 0.024 0.000 1.045 166 K CA 1.066 57.373 56.287 0.033 0.000 0.937 166 K CB -0.026 32.497 32.500 0.038 0.000 0.721 166 K HN -0.075 nan 8.250 nan 0.000 0.438 1002 Q N 0.382 120.002 119.800 -0.301 0.000 2.181 1002 Q HA -0.231 4.109 4.340 0.000 0.000 0.313 1002 Q C 0.582 176.498 176.000 -0.139 0.000 1.105 1002 Q CA 0.909 56.604 55.803 -0.181 0.000 0.984 1002 Q CB -1.897 26.800 28.738 -0.068 0.000 1.314 1002 Q HN 0.273 nan 8.270 nan 0.000 0.525 1003 S N -0.215 115.175 115.700 -0.516 0.000 2.993 1003 S HA -0.282 4.188 4.470 0.000 0.000 0.434 1003 S C 0.829 175.067 174.600 -0.604 0.000 0.945 1003 S CA 1.138 59.106 58.200 -0.386 0.000 1.149 1003 S CB -1.237 61.847 63.200 -0.192 0.000 0.823 1003 S HN 0.697 nan 8.310 nan 0.000 0.473 1004 H N 2.146 121.236 119.070 0.034 0.000 2.132 1004 H HA -0.287 4.269 4.556 0.000 0.000 0.346 1004 H C 1.182 176.528 175.328 0.031 0.000 0.885 1004 H CA 1.247 57.284 56.048 -0.019 0.000 1.125 1004 H CB -1.397 28.366 29.762 0.001 0.000 1.535 1004 H HN 0.870 nan 8.280 nan 0.000 0.363 1005 H N 0.000 119.089 119.070 0.032 0.000 2.539 1005 H HA 0.000 4.556 4.556 0.000 0.000 0.296 1005 H CA 0.000 56.077 56.048 0.048 0.000 1.023 1005 H CB 0.000 29.777 29.762 0.025 0.000 1.292 1005 H HN 0.000 nan 8.280 nan 0.000 0.496