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 3cme_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWKNPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.629 177.584 0.075 0.000 1.274 1 A CA 0.000 52.072 52.037 0.058 0.000 0.836 1 A CB 0.000 19.037 19.000 0.062 0.000 0.831 2 R N 1.072 121.629 120.500 0.096 0.000 2.590 2 R HA 0.380 4.720 4.340 0.000 0.000 0.274 2 R C 0.696 177.108 176.300 0.187 0.000 1.061 2 R CA 0.652 56.818 56.100 0.109 0.000 1.081 2 R CB 0.594 30.940 30.300 0.076 0.000 0.984 2 R HN 0.899 nan 8.270 nan 0.000 0.448 3 S N 1.557 117.369 115.700 0.187 0.000 2.565 3 S HA 0.213 4.683 4.470 0.000 0.000 0.274 3 S C 1.369 176.151 174.600 0.304 0.000 1.309 3 S CA -0.329 58.021 58.200 0.250 0.000 1.043 3 S CB 1.850 65.237 63.200 0.310 0.000 0.939 3 S HN 0.698 nan 8.310 nan 0.000 0.504 4 A N 2.648 125.563 122.820 0.158 0.000 1.940 4 A HA -0.157 4.163 4.320 0.000 0.000 0.221 4 A C 1.693 179.328 177.584 0.086 0.000 1.190 4 A CA 2.095 54.139 52.037 0.012 0.000 0.647 4 A CB -1.557 17.287 19.000 -0.260 0.000 0.821 4 A HN 0.989 nan 8.150 nan 0.000 0.457 5 Y N 1.211 121.595 120.300 0.139 0.000 2.097 5 Y HA -0.253 4.297 4.550 0.000 0.000 0.282 5 Y C 3.076 179.049 175.900 0.122 0.000 1.152 5 Y CA 1.603 59.765 58.100 0.104 0.000 1.136 5 Y CB -1.082 37.406 38.460 0.047 0.000 0.975 5 Y HN 0.494 nan 8.280 nan 0.000 0.498 6 S N -0.382 115.484 115.700 0.276 0.000 2.421 6 S HA -0.353 4.117 4.470 0.000 0.000 0.239 6 S C 1.670 176.274 174.600 0.007 0.000 1.054 6 S CA 1.953 60.203 58.200 0.083 0.000 1.035 6 S CB -1.260 61.923 63.200 -0.029 0.000 0.840 6 S HN 0.539 nan 8.310 nan 0.000 0.475 7 Y N 1.448 121.788 120.300 0.067 0.000 2.263 7 Y HA 0.209 4.759 4.550 0.000 0.000 0.292 7 Y C 2.404 178.352 175.900 0.080 0.000 1.130 7 Y CA 0.515 58.647 58.100 0.052 0.000 1.179 7 Y CB -0.484 37.990 38.460 0.023 0.000 0.998 7 Y HN 0.248 nan 8.280 nan 0.000 0.532 8 I N -0.247 120.474 120.570 0.252 0.000 2.113 8 I HA -0.351 3.819 4.170 0.000 0.000 0.238 8 I C 2.656 178.930 176.117 0.262 0.000 1.070 8 I CA 1.574 63.019 61.300 0.242 0.000 1.332 8 I CB -0.464 37.643 38.000 0.178 0.000 1.044 8 I HN 0.087 nan 8.210 nan 0.000 0.402 9 R N 0.905 121.509 120.500 0.174 0.000 2.112 9 R HA -0.280 4.060 4.340 0.000 0.000 0.242 9 R C 2.204 178.588 176.300 0.141 0.000 1.137 9 R CA 2.395 58.574 56.100 0.132 0.000 0.944 9 R CB -0.431 29.911 30.300 0.070 0.000 0.857 9 R HN 0.367 nan 8.270 nan 0.000 0.435 10 D N -0.556 119.894 120.400 0.082 0.000 2.218 10 D HA -0.128 4.512 4.640 0.000 0.000 0.204 10 D C 1.509 177.850 176.300 0.069 0.000 0.976 10 D CA 1.195 55.220 54.000 0.042 0.000 0.853 10 D CB 0.131 40.908 40.800 -0.039 0.000 0.939 10 D HN 0.437 nan 8.370 nan 0.000 0.481 11 A N -0.038 122.852 122.820 0.116 0.000 1.855 11 A HA -0.147 4.173 4.320 0.000 0.000 0.215 11 A C 1.902 179.498 177.584 0.019 0.000 1.191 11 A CA 0.828 52.904 52.037 0.064 0.000 0.613 11 A CB -1.283 17.773 19.000 0.093 0.000 0.829 11 A HN 0.314 nan 8.150 nan 0.000 0.442 12 W N 0.610 121.923 121.300 0.022 0.000 2.825 12 W HA 0.069 4.729 4.660 -0.000 0.000 0.243 12 W C 1.874 178.406 176.519 0.021 0.000 1.293 12 W CA 0.982 58.342 57.345 0.025 0.000 1.403 12 W CB 0.047 29.522 29.460 0.026 0.000 1.134 12 W HN 0.306 nan 8.180 nan 0.000 0.666 13 K N 0.002 120.504 120.400 0.170 0.000 2.280 13 K HA -0.085 4.235 4.320 0.000 0.000 0.202 13 K C 0.228 176.866 176.600 0.063 0.000 1.047 13 K CA 0.807 57.159 56.287 0.107 0.000 0.942 13 K CB -0.138 32.401 32.500 0.065 0.000 0.739 13 K HN 0.064 nan 8.250 nan 0.000 0.457 14 N N 0.527 119.238 118.700 0.018 0.000 2.726 14 N HA 0.085 4.825 4.740 0.000 0.000 0.253 14 N C -2.459 172.991 175.510 -0.100 0.000 1.530 14 N CA -0.801 52.236 53.050 -0.023 0.000 0.772 14 N CB 1.468 39.941 38.487 -0.024 0.000 1.220 14 N HN -0.031 nan 8.380 nan 0.000 0.508 15 P HA -0.055 nan 4.420 nan 0.000 0.234 15 P C 0.918 178.085 177.300 -0.222 0.000 1.162 15 P CA 0.824 63.733 63.100 -0.317 0.000 0.759 15 P CB 0.077 31.603 31.700 -0.289 0.000 0.813 16 G N -1.209 107.516 108.800 -0.124 0.000 3.651 16 G HA2 0.105 4.065 3.960 0.000 0.000 0.279 16 G HA3 0.105 4.065 3.960 0.000 0.000 0.279 16 G C -0.279 174.571 174.900 -0.083 0.000 1.024 16 G CA -0.104 44.944 45.100 -0.088 0.000 0.813 16 G HN 0.119 nan 8.290 nan 0.000 0.518 17 D N -0.197 120.143 120.400 -0.099 0.000 2.601 17 D HA 0.530 5.170 4.640 0.000 0.000 0.230 17 D C 0.824 177.069 176.300 -0.093 0.000 1.106 17 D CA 0.653 54.604 54.000 -0.081 0.000 0.873 17 D CB 2.287 43.051 40.800 -0.059 0.000 1.515 17 D HN 0.329 nan 8.370 nan 0.000 0.468 18 G N 1.250 110.004 108.800 -0.078 0.000 2.601 18 G HA2 -0.335 3.625 3.960 0.000 0.000 0.252 18 G HA3 -0.335 3.625 3.960 0.000 0.000 0.252 18 G C 0.858 175.706 174.900 -0.087 0.000 1.294 18 G CA 0.424 45.480 45.100 -0.073 0.000 0.912 18 G HN 0.545 nan 8.290 nan 0.000 0.574 19 Q N -0.928 118.827 119.800 -0.075 0.000 2.096 19 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 19 Q C 2.815 178.752 176.000 -0.104 0.000 0.982 19 Q CA 1.784 57.542 55.803 -0.075 0.000 0.850 19 Q CB -0.173 28.535 28.738 -0.050 0.000 0.901 19 Q HN 0.512 nan 8.270 nan 0.000 0.422 20 L N 0.908 122.040 121.223 -0.151 0.000 2.079 20 L HA -0.189 4.151 4.340 0.000 0.000 0.210 20 L C 2.216 178.951 176.870 -0.224 0.000 1.081 20 L CA 2.035 56.725 54.840 -0.251 0.000 0.752 20 L CB -0.883 40.914 42.059 -0.437 0.000 0.896 20 L HN 0.178 nan 8.230 nan 0.000 0.433 21 A N -1.090 121.627 122.820 -0.173 0.000 1.908 21 A HA -0.293 4.027 4.320 0.000 0.000 0.218 21 A C 2.364 179.900 177.584 -0.080 0.000 1.181 21 A CA 2.061 54.022 52.037 -0.127 0.000 0.627 21 A CB -0.628 18.306 19.000 -0.111 0.000 0.818 21 A HN 0.630 nan 8.150 nan 0.000 0.445 22 E N -0.558 119.592 120.200 -0.083 0.000 2.086 22 E HA -0.035 4.315 4.350 0.000 0.000 0.190 22 E C 2.005 178.613 176.600 0.013 0.000 0.975 22 E CA 0.410 56.788 56.400 -0.037 0.000 0.813 22 E CB -0.168 29.490 29.700 -0.070 0.000 0.768 22 E HN 0.571 nan 8.360 nan 0.000 0.457 23 L N 0.950 122.141 121.223 -0.054 0.000 2.043 23 L HA -0.257 4.083 4.340 0.000 0.000 0.212 23 L C 2.676 179.466 176.870 -0.134 0.000 1.075 23 L CA 1.265 56.062 54.840 -0.073 0.000 0.752 23 L CB -0.230 41.780 42.059 -0.081 0.000 0.891 23 L HN 0.290 nan 8.230 nan 0.000 0.432 24 Q N -1.416 118.288 119.800 -0.160 0.000 2.079 24 Q HA -0.254 4.086 4.340 0.000 0.000 0.200 24 Q C 1.803 177.697 176.000 -0.176 0.000 0.974 24 Q CA 1.760 57.421 55.803 -0.237 0.000 0.840 24 Q CB -0.566 28.050 28.738 -0.204 0.000 0.898 24 Q HN 0.609 nan 8.270 nan 0.000 0.430 25 W N 2.184 123.354 121.300 -0.216 0.000 2.342 25 W HA -0.225 4.435 4.660 -0.000 0.000 0.297 25 W C 1.982 178.390 176.519 -0.185 0.000 1.213 25 W CA 1.896 59.142 57.345 -0.166 0.000 1.251 25 W CB 0.090 29.480 29.460 -0.116 0.000 1.136 25 W HN 0.226 nan 8.180 nan 0.000 0.526 26 Q N -0.285 119.532 119.800 0.029 0.000 2.020 26 Q HA -0.124 4.216 4.340 0.000 0.000 0.198 26 Q C 2.261 178.062 176.000 -0.332 0.000 0.974 26 Q CA 1.403 57.126 55.803 -0.133 0.000 0.829 26 Q CB -0.532 28.216 28.738 0.017 0.000 0.894 26 Q HN 0.297 nan 8.270 nan 0.000 0.433 27 R N 1.221 121.472 120.500 -0.416 0.000 2.132 27 R HA -0.218 4.122 4.340 0.000 0.000 0.233 27 R C 2.356 178.099 176.300 -0.928 0.000 1.125 27 R CA 2.059 57.733 56.100 -0.710 0.000 0.914 27 R CB -0.496 29.172 30.300 -1.053 0.000 0.845 27 R HN 0.339 nan 8.270 nan 0.000 0.431 28 Q N 0.599 119.756 119.800 -1.072 0.000 2.268 28 Q HA -0.313 4.027 4.340 0.000 0.000 0.213 28 Q C 2.190 177.968 176.000 -0.371 0.000 0.995 28 Q CA 1.843 57.157 55.803 -0.815 0.000 0.901 28 Q CB -0.297 28.114 28.738 -0.544 0.000 0.921 28 Q HN 0.507 nan 8.270 nan 0.000 0.421 29 Q N 0.498 120.069 119.800 -0.381 0.000 2.112 29 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 29 Q C 1.804 177.725 176.000 -0.131 0.000 0.987 29 Q CA 1.579 57.224 55.803 -0.263 0.000 0.858 29 Q CB -0.066 28.456 28.738 -0.361 0.000 0.905 29 Q HN 0.519 nan 8.270 nan 0.000 0.420 30 E N -0.695 119.420 120.200 -0.142 0.000 2.112 30 E HA -0.131 4.219 4.350 0.000 0.000 0.190 30 E C 1.688 178.380 176.600 0.154 0.000 0.979 30 E CA 0.421 56.820 56.400 -0.002 0.000 0.814 30 E CB 0.017 29.721 29.700 0.006 0.000 0.762 30 E HN 0.400 nan 8.360 nan 0.000 0.460 31 W N 1.451 122.650 121.300 -0.169 0.000 2.363 31 W HA -0.091 4.569 4.660 -0.000 0.000 0.296 31 W C 1.828 178.415 176.519 0.113 0.000 1.212 31 W CA 0.698 57.941 57.345 -0.169 0.000 1.260 31 W CB -0.548 28.486 29.460 -0.710 0.000 1.131 31 W HN 0.009 nan 8.180 nan 0.000 0.530 32 R N 0.206 120.933 120.500 0.379 0.000 2.339 32 R HA -0.049 4.291 4.340 0.000 0.000 0.199 32 R C 0.994 177.418 176.300 0.208 0.000 1.018 32 R CA 0.716 57.037 56.100 0.368 0.000 1.036 32 R CB -0.330 30.137 30.300 0.278 0.000 0.899 32 R HN 0.109 nan 8.270 nan 0.000 0.473 33 N N 0.426 119.226 118.700 0.167 0.000 2.184 33 N HA 0.041 4.781 4.740 0.000 0.000 0.206 33 N C -0.400 175.174 175.510 0.107 0.000 1.151 33 N CA 0.233 53.347 53.050 0.107 0.000 0.878 33 N CB 0.735 39.263 38.487 0.068 0.000 1.014 33 N HN 0.325 nan 8.380 nan 0.000 0.512 34 E N -0.173 120.115 120.200 0.146 0.000 2.254 34 E HA 0.451 4.801 4.350 0.000 0.000 0.261 34 E C 0.771 177.434 176.600 0.104 0.000 1.051 34 E CA -0.872 55.595 56.400 0.111 0.000 0.902 34 E CB 1.140 30.899 29.700 0.098 0.000 1.168 34 E HN 0.004 nan 8.360 nan 0.000 0.423 35 G N 0.021 108.861 108.800 0.067 0.000 2.393 35 G HA2 0.118 4.078 3.960 0.000 0.000 0.268 35 G HA3 0.118 4.078 3.960 0.000 0.000 0.268 35 G C 0.579 175.516 174.900 0.062 0.000 1.472 35 G CA 0.480 45.610 45.100 0.051 0.000 1.059 35 G HN 0.512 nan 8.290 nan 0.000 0.555 36 A N -2.391 120.449 122.820 0.032 0.000 2.085 36 A HA 0.550 4.870 4.320 0.000 0.000 0.208 36 A C 0.324 177.923 177.584 0.024 0.000 1.191 36 A CA 0.523 52.574 52.037 0.024 0.000 0.799 36 A CB 0.466 19.465 19.000 -0.001 0.000 0.877 36 A HN 0.574 nan 8.150 nan 0.000 0.473 37 V N 1.991 121.917 119.914 0.019 0.000 2.488 37 V HA 0.361 4.481 4.120 0.000 0.000 0.293 37 V C -1.572 174.551 176.094 0.048 0.000 1.027 37 V CA -0.675 61.647 62.300 0.037 0.000 0.862 37 V CB 1.578 33.410 31.823 0.016 0.000 1.008 37 V HN 0.313 nan 8.190 nan 0.000 0.428 38 E N 3.974 124.201 120.200 0.045 0.000 2.141 38 E HA 0.345 4.695 4.350 0.000 0.000 0.259 38 E C -0.119 176.516 176.600 0.058 0.000 0.883 38 E CA -0.650 55.773 56.400 0.038 0.000 0.744 38 E CB 2.128 31.815 29.700 -0.022 0.000 1.150 38 E HN 0.643 nan 8.360 nan 0.000 0.420 39 R N 3.619 124.204 120.500 0.141 0.000 2.679 39 R HA 0.250 4.590 4.340 0.000 0.000 0.268 39 R C 0.146 176.463 176.300 0.030 0.000 1.044 39 R CA 0.110 56.277 56.100 0.112 0.000 1.105 39 R CB 0.309 30.713 30.300 0.172 0.000 0.989 39 R HN 0.592 nan 8.270 nan 0.000 0.447 40 I N -0.388 120.176 120.570 -0.009 0.000 2.769 40 I HA 0.306 4.476 4.170 0.000 0.000 0.298 40 I C 0.207 176.326 176.117 0.004 0.000 1.128 40 I CA -1.010 60.285 61.300 -0.009 0.000 1.031 40 I CB 2.504 40.481 38.000 -0.037 0.000 1.235 40 I HN 0.672 nan 8.210 nan 0.000 0.423 41 E N 2.216 122.429 120.200 0.022 0.000 2.072 41 E HA 0.023 4.373 4.350 0.000 0.000 0.191 41 E C 0.005 176.637 176.600 0.054 0.000 0.985 41 E CA 1.029 57.452 56.400 0.038 0.000 0.801 41 E CB 0.293 30.017 29.700 0.040 0.000 0.750 41 E HN 0.427 nan 8.360 nan 0.000 0.452 42 R N 0.450 120.966 120.500 0.026 0.000 2.686 42 R HA 0.356 4.696 4.340 0.000 0.000 0.283 42 R C -2.721 173.534 176.300 -0.076 0.000 0.978 42 R CA -2.430 53.666 56.100 -0.005 0.000 0.897 42 R CB 1.203 31.516 30.300 0.021 0.000 1.192 42 R HN -0.099 nan 8.270 nan 0.000 0.457 43 P HA 0.069 nan 4.420 nan 0.000 0.263 43 P C 0.357 177.623 177.300 -0.057 0.000 1.195 43 P CA 0.261 63.258 63.100 -0.172 0.000 0.762 43 P CB 0.546 31.991 31.700 -0.425 0.000 0.799 44 T N 2.661 117.242 114.554 0.046 0.000 3.051 44 T HA -0.068 4.282 4.350 0.000 0.000 0.269 44 T C 0.725 175.408 174.700 -0.028 0.000 1.127 44 T CA 1.127 63.281 62.100 0.090 0.000 1.107 44 T CB -0.289 68.713 68.868 0.223 0.000 0.898 44 T HN 0.346 nan 8.240 nan 0.000 0.517 45 R N 0.563 120.952 120.500 -0.186 0.000 2.639 45 R HA 0.368 4.708 4.340 0.000 0.000 0.273 45 R C 0.741 176.777 176.300 -0.440 0.000 1.732 45 R CA -0.195 55.626 56.100 -0.465 0.000 1.586 45 R CB 0.294 30.041 30.300 -0.923 0.000 1.263 45 R HN 0.183 nan 8.270 nan 0.000 0.615 46 L N 1.513 122.611 121.223 -0.209 0.000 1.990 46 L HA -0.319 4.021 4.340 0.000 0.000 0.213 46 L C 2.095 178.943 176.870 -0.036 0.000 1.072 46 L CA 2.231 57.007 54.840 -0.106 0.000 0.755 46 L CB -0.134 41.957 42.059 0.054 0.000 0.889 46 L HN 0.649 nan 8.230 nan 0.000 0.432 47 D N -0.194 120.238 120.400 0.053 0.000 2.116 47 D HA -0.323 4.317 4.640 0.000 0.000 0.193 47 D C 1.962 178.176 176.300 -0.143 0.000 0.998 47 D CA 1.786 55.813 54.000 0.045 0.000 0.836 47 D CB -0.278 40.579 40.800 0.096 0.000 0.951 47 D HN 0.166 nan 8.370 nan 0.000 0.449 48 K N 1.175 121.402 120.400 -0.287 0.000 2.057 48 K HA 0.047 4.367 4.320 0.000 0.000 0.206 48 K C 2.185 178.568 176.600 -0.361 0.000 1.050 48 K CA 1.642 57.693 56.287 -0.395 0.000 0.935 48 K CB -0.615 31.459 32.500 -0.711 0.000 0.715 48 K HN 0.173 nan 8.250 nan 0.000 0.439 49 A N 1.087 123.652 122.820 -0.426 0.000 1.835 49 A HA -0.169 4.151 4.320 0.000 0.000 0.215 49 A C 2.141 179.745 177.584 0.032 0.000 1.199 49 A CA 1.875 53.810 52.037 -0.170 0.000 0.615 49 A CB -0.651 18.167 19.000 -0.303 0.000 0.838 49 A HN 0.364 nan 8.150 nan 0.000 0.444 50 R N -0.559 119.970 120.500 0.048 0.000 2.117 50 R HA -0.136 4.204 4.340 0.000 0.000 0.243 50 R C 2.603 178.898 176.300 -0.009 0.000 1.143 50 R CA 1.516 57.666 56.100 0.083 0.000 0.968 50 R CB -0.476 29.824 30.300 -0.001 0.000 0.863 50 R HN 0.558 nan 8.270 nan 0.000 0.444 51 S N 0.567 116.227 115.700 -0.067 0.000 2.368 51 S HA -0.175 4.295 4.470 0.000 0.000 0.224 51 S C 1.885 176.477 174.600 -0.014 0.000 1.029 51 S CA 1.181 59.342 58.200 -0.065 0.000 0.988 51 S CB 0.046 63.194 63.200 -0.088 0.000 0.838 51 S HN 0.317 nan 8.310 nan 0.000 0.462 52 Q N -0.802 119.003 119.800 0.007 0.000 2.369 52 Q HA 0.128 4.468 4.340 0.000 0.000 0.206 52 Q C 1.331 177.387 176.000 0.093 0.000 0.963 52 Q CA 0.845 56.682 55.803 0.056 0.000 0.894 52 Q CB 0.126 28.918 28.738 0.089 0.000 0.965 52 Q HN 0.735 nan 8.270 nan 0.000 0.475 53 G N -1.146 107.713 108.800 0.098 0.000 2.672 53 G HA2 -0.245 3.715 3.960 0.000 0.000 0.197 53 G HA3 -0.245 3.715 3.960 0.000 0.000 0.197 53 G C -0.317 174.647 174.900 0.108 0.000 0.995 53 G CA -0.273 44.891 45.100 0.108 0.000 0.754 53 G HN 0.314 nan 8.290 nan 0.000 0.505 54 Y N 2.031 122.335 120.300 0.007 0.000 2.607 54 Y HA 0.482 5.032 4.550 -0.000 0.000 0.348 54 Y C 0.409 176.301 175.900 -0.014 0.000 1.261 54 Y CA 0.859 58.957 58.100 -0.003 0.000 1.480 54 Y CB 0.490 38.956 38.460 0.010 0.000 1.358 54 Y HN 0.142 nan 8.280 nan 0.000 0.630 55 K N 2.598 122.439 120.400 -0.931 0.000 2.569 55 K HA 0.488 4.808 4.320 0.000 0.000 0.259 55 K C -1.481 174.583 176.600 -0.894 0.000 0.932 55 K CA -0.457 55.453 56.287 -0.630 0.000 0.833 55 K CB 1.713 34.022 32.500 -0.318 0.000 1.340 55 K HN 0.665 nan 8.250 nan 0.000 0.429 56 A N 3.349 125.896 122.820 -0.455 0.000 3.052 56 A HA 0.086 4.406 4.320 0.000 0.000 0.266 56 A C -0.053 177.406 177.584 -0.209 0.000 1.855 56 A CA 0.620 52.504 52.037 -0.256 0.000 1.473 56 A CB -0.511 18.470 19.000 -0.033 0.000 1.038 56 A HN 0.544 nan 8.150 nan 0.000 0.619 57 K N 0.099 120.330 120.400 -0.281 0.000 2.400 57 K HA 0.399 4.719 4.320 0.000 0.000 0.246 57 K C -0.482 175.979 176.600 -0.232 0.000 0.995 57 K CA -0.701 55.455 56.287 -0.219 0.000 0.840 57 K CB 1.220 33.589 32.500 -0.219 0.000 1.293 57 K HN 0.562 nan 8.250 nan 0.000 0.445 58 Q N 0.380 120.024 119.800 -0.260 0.000 2.293 58 Q HA 0.259 4.599 4.340 0.000 0.000 0.263 58 Q C 0.343 176.069 176.000 -0.457 0.000 1.002 58 Q CA 0.779 56.364 55.803 -0.363 0.000 0.910 58 Q CB 1.001 29.433 28.738 -0.510 0.000 1.185 58 Q HN 0.945 nan 8.270 nan 0.000 0.401 59 G N 1.513 110.131 108.800 -0.304 0.000 2.168 59 G HA2 -0.201 3.759 3.960 0.000 0.000 0.197 59 G HA3 -0.201 3.759 3.960 0.000 0.000 0.197 59 G C -0.190 174.610 174.900 -0.167 0.000 0.997 59 G CA -0.412 44.563 45.100 -0.208 0.000 0.658 59 G HN 0.471 nan 8.290 nan 0.000 0.513 60 V N 1.546 121.354 119.914 -0.178 0.000 2.357 60 V HA 0.720 4.840 4.120 0.000 0.000 0.284 60 V C -0.024 176.012 176.094 -0.095 0.000 1.018 60 V CA -0.683 61.523 62.300 -0.157 0.000 0.841 60 V CB 1.319 32.991 31.823 -0.251 0.000 0.991 60 V HN 0.260 nan 8.190 nan 0.000 0.437 61 I N 5.096 125.600 120.570 -0.110 0.000 2.693 61 I HA 0.610 4.780 4.170 0.000 0.000 0.303 61 I C -0.237 175.810 176.117 -0.117 0.000 1.025 61 I CA -0.565 60.646 61.300 -0.149 0.000 1.086 61 I CB 2.214 40.007 38.000 -0.346 0.000 1.268 61 I HN 0.264 nan 8.210 nan 0.000 0.440 62 V N 4.094 123.948 119.914 -0.101 0.000 2.525 62 V HA 0.879 4.999 4.120 0.000 0.000 0.299 62 V C -0.463 175.548 176.094 -0.138 0.000 1.034 62 V CA -0.573 61.670 62.300 -0.095 0.000 0.863 62 V CB 1.494 33.291 31.823 -0.043 0.000 0.999 62 V HN 0.868 nan 8.190 nan 0.000 0.423 63 A N 4.881 127.610 122.820 -0.153 0.000 2.435 63 A HA 0.890 5.210 4.320 0.000 0.000 0.304 63 A C -0.617 176.906 177.584 -0.102 0.000 1.064 63 A CA -0.834 51.156 52.037 -0.078 0.000 0.727 63 A CB 1.749 20.774 19.000 0.041 0.000 1.284 63 A HN 0.795 nan 8.150 nan 0.000 0.415 64 R N 1.621 122.054 120.500 -0.112 0.000 2.346 64 R HA 0.657 4.997 4.340 0.000 0.000 0.311 64 R C -1.609 174.661 176.300 -0.049 0.000 0.983 64 R CA -0.228 55.772 56.100 -0.166 0.000 0.880 64 R CB 1.162 31.237 30.300 -0.375 0.000 1.100 64 R HN 0.499 nan 8.270 nan 0.000 0.453 65 V N 3.087 123.005 119.914 0.007 0.000 2.680 65 V HA 0.402 4.522 4.120 0.000 0.000 0.309 65 V C -0.265 175.868 176.094 0.065 0.000 1.052 65 V CA -0.806 61.518 62.300 0.039 0.000 0.908 65 V CB 1.889 33.713 31.823 0.001 0.000 1.001 65 V HN 0.976 nan 8.190 nan 0.000 0.431 66 S N 2.915 118.605 115.700 -0.016 0.000 2.578 66 S HA 0.922 5.392 4.470 0.000 0.000 0.301 66 S C -0.957 173.516 174.600 -0.211 0.000 1.091 66 S CA -0.646 57.376 58.200 -0.297 0.000 1.032 66 S CB 2.015 64.948 63.200 -0.445 0.000 1.064 66 S HN 0.561 nan 8.310 nan 0.000 0.508 67 V N 2.411 122.169 119.914 -0.261 0.000 2.932 67 V HA 0.529 4.649 4.120 0.000 0.000 0.307 67 V C -0.499 175.493 176.094 -0.171 0.000 1.147 67 V CA -1.058 61.144 62.300 -0.164 0.000 0.951 67 V CB 2.227 33.975 31.823 -0.125 0.000 1.031 67 V HN 1.131 nan 8.190 nan 0.000 0.426 68 R N 3.399 123.827 120.500 -0.120 0.000 2.522 68 R HA 0.184 4.524 4.340 0.000 0.000 0.284 68 R C -0.412 175.844 176.300 -0.074 0.000 1.032 68 R CA 0.102 56.143 56.100 -0.097 0.000 1.049 68 R CB -0.074 30.188 30.300 -0.063 0.000 0.956 68 R HN 0.672 nan 8.270 nan 0.000 0.422 69 K N 1.712 122.071 120.400 -0.068 0.000 2.202 69 K HA 0.427 4.747 4.320 0.000 0.000 0.264 69 K C 0.236 176.825 176.600 -0.019 0.000 1.010 69 K CA 0.895 57.161 56.287 -0.036 0.000 0.940 69 K CB 0.728 33.212 32.500 -0.026 0.000 0.983 69 K HN 0.946 nan 8.250 nan 0.000 0.475 70 G N 0.453 109.249 108.800 -0.006 0.000 2.409 70 G HA2 -0.190 3.770 3.960 0.000 0.000 0.421 70 G HA3 -0.190 3.770 3.960 0.000 0.000 0.421 70 G C -0.438 174.462 174.900 -0.000 0.000 1.259 70 G CA -0.342 44.758 45.100 -0.000 0.000 1.011 70 G HN 0.698 nan 8.290 nan 0.000 0.497 71 S N -0.203 115.498 115.700 0.002 0.000 2.661 71 S HA 0.781 5.251 4.470 0.000 0.000 0.265 71 S C 1.010 175.610 174.600 -0.001 0.000 1.225 71 S CA 0.814 59.015 58.200 0.002 0.000 0.986 71 S CB 1.091 64.294 63.200 0.006 0.000 1.008 71 S HN 2.457 nan 8.310 nan 0.000 0.565 72 A N 0.787 123.607 122.820 0.001 0.000 2.540 72 A HA 0.349 4.669 4.320 0.000 0.000 0.239 72 A C 0.196 177.780 177.584 -0.000 0.000 1.061 72 A CA -0.166 51.870 52.037 -0.000 0.000 0.758 72 A CB -0.455 18.547 19.000 0.002 0.000 0.991 72 A HN 0.693 nan 8.150 nan 0.000 0.502 73 R N 1.767 122.265 120.500 -0.003 0.000 2.308 73 R HA 0.292 4.632 4.340 0.000 0.000 0.325 73 R C 0.049 176.349 176.300 0.001 0.000 1.161 73 R CA 0.362 56.460 56.100 -0.002 0.000 1.022 73 R CB 0.287 30.583 30.300 -0.007 0.000 1.091 73 R HN 0.707 nan 8.270 nan 0.000 0.497 74 K N 1.972 122.375 120.400 0.005 0.000 2.267 74 K HA 0.453 4.773 4.320 0.000 0.000 0.246 74 K C -0.551 176.056 176.600 0.011 0.000 0.954 74 K CA -0.867 55.426 56.287 0.009 0.000 0.824 74 K CB 1.352 33.861 32.500 0.014 0.000 1.167 74 K HN 0.405 nan 8.250 nan 0.000 0.431 75 R N 2.588 123.096 120.500 0.013 0.000 2.312 75 R HA 0.253 4.593 4.340 0.000 0.000 0.311 75 R C 0.110 176.425 176.300 0.026 0.000 1.004 75 R CA -0.741 55.366 56.100 0.011 0.000 0.902 75 R CB 1.497 31.800 30.300 0.006 0.000 1.073 75 R HN 0.527 nan 8.270 nan 0.000 0.457 76 R N 2.703 123.215 120.500 0.020 0.000 2.774 76 R HA 0.006 4.346 4.340 0.000 0.000 0.269 76 R C 0.616 176.935 176.300 0.033 0.000 1.068 76 R CA -0.371 55.755 56.100 0.042 0.000 1.180 76 R CB 0.512 30.804 30.300 -0.013 0.000 1.077 76 R HN 0.716 nan 8.270 nan 0.000 0.513 77 H N 1.205 120.274 119.070 -0.002 0.000 0.000 77 H HA 0.462 5.018 4.556 0.000 0.000 0.000 77 H C -0.554 174.773 175.328 -0.002 0.000 0.000 77 H CA 0.339 56.386 56.048 -0.002 0.000 0.000 77 H CB 0.408 30.169 29.762 -0.001 0.000 0.000 77 H HN 0.919 nan 8.280 nan 0.000 0.000 78 K N -0.584 nan 120.400 nan 0.000 0.000 78 K HA 0.630 4.950 4.320 0.000 0.000 0.000 78 K C -1.611 175.015 176.600 0.044 0.000 0.000 78 K CA -0.403 55.903 56.287 0.032 0.000 0.000 78 K CB 0.216 32.716 32.500 0.001 0.000 0.000 78 K HN 0.763 nan 8.250 nan 0.000 0.000 79 A N -0.134 122.745 122.820 0.098 0.000 2.637 79 A HA 0.834 5.154 4.320 0.000 0.000 0.258 79 A C 0.241 177.930 177.584 0.174 0.000 1.250 79 A CA -0.099 51.996 52.037 0.096 0.000 0.931 79 A CB 0.532 19.566 19.000 0.055 0.000 1.488 79 A HN 0.862 nan 8.150 nan 0.000 0.464 80 G N -0.546 108.317 108.800 0.106 0.000 2.380 80 G HA2 0.480 4.440 3.960 0.000 0.000 0.242 80 G HA3 0.480 4.440 3.960 0.000 0.000 0.242 80 G C -0.322 174.585 174.900 0.012 0.000 1.298 80 G CA 0.122 45.273 45.100 0.087 0.000 0.878 80 G HN 0.572 nan 8.290 nan 0.000 0.542 81 R N -0.201 120.252 120.500 -0.079 0.000 2.651 81 R HA 0.340 4.680 4.340 0.000 0.000 0.278 81 R C 0.084 176.292 176.300 -0.153 0.000 1.010 81 R CA -0.886 55.101 56.100 -0.188 0.000 0.896 81 R CB 1.529 31.565 30.300 -0.441 0.000 1.211 81 R HN 0.794 nan 8.270 nan 0.000 0.456 82 R N 1.315 121.753 120.500 -0.104 0.000 2.438 82 R HA 0.147 4.487 4.340 0.000 0.000 0.287 82 R C 0.626 176.876 176.300 -0.083 0.000 1.077 82 R CA 0.407 56.465 56.100 -0.069 0.000 1.034 82 R CB 0.916 31.188 30.300 -0.045 0.000 0.993 82 R HN 0.871 nan 8.270 nan 0.000 0.459 83 S N 2.175 117.841 115.700 -0.056 0.000 2.468 83 S HA -0.343 4.127 4.470 0.000 0.000 0.261 83 S C 1.618 176.189 174.600 -0.050 0.000 1.127 83 S CA 1.818 59.991 58.200 -0.044 0.000 1.092 83 S CB -0.385 62.804 63.200 -0.019 0.000 0.945 83 S HN 0.789 nan 8.310 nan 0.000 0.463 84 K N 0.874 121.246 120.400 -0.047 0.000 2.148 84 K HA 0.000 4.320 4.320 0.000 0.000 0.204 84 K C 1.313 177.881 176.600 -0.053 0.000 1.050 84 K CA 0.878 57.141 56.287 -0.039 0.000 0.942 84 K CB -0.097 32.384 32.500 -0.030 0.000 0.724 84 K HN 0.370 nan 8.250 nan 0.000 0.446 85 R N 0.308 120.757 120.500 -0.085 0.000 2.507 85 R HA 0.133 4.473 4.340 0.000 0.000 0.298 85 R C 1.124 177.315 176.300 -0.181 0.000 0.999 85 R CA 0.077 56.115 56.100 -0.103 0.000 1.082 85 R CB 0.410 30.652 30.300 -0.097 0.000 1.246 85 R HN 0.304 nan 8.270 nan 0.000 0.553 86 Q N -0.043 119.641 119.800 -0.193 0.000 2.392 86 Q HA 0.131 4.471 4.340 0.000 0.000 0.203 86 Q C 0.773 176.772 176.000 -0.000 0.000 0.917 86 Q CA 0.058 55.709 55.803 -0.254 0.000 0.939 86 Q CB 0.681 29.318 28.738 -0.167 0.000 1.063 86 Q HN 0.247 nan 8.270 nan 0.000 0.516 87 G N -0.141 108.654 108.800 -0.008 0.000 2.630 87 G HA2 0.190 4.150 3.960 0.000 0.000 0.236 87 G HA3 0.190 4.150 3.960 0.000 0.000 0.236 87 G C 0.439 175.366 174.900 0.044 0.000 1.248 87 G CA -0.195 44.919 45.100 0.022 0.000 0.844 87 G HN 0.096 nan 8.290 nan 0.000 0.588 88 V N -0.242 119.695 119.914 0.039 0.000 4.397 88 V HA 0.003 4.123 4.120 0.000 0.000 0.158 88 V C 2.553 178.661 176.094 0.024 0.000 1.309 88 V CA 1.083 63.406 62.300 0.038 0.000 1.184 88 V CB -0.421 31.430 31.823 0.046 0.000 1.330 88 V HN 0.655 nan 8.190 nan 0.000 0.607 89 T N 0.734 115.300 114.554 0.021 0.000 2.946 89 T HA -0.145 4.205 4.350 0.000 0.000 0.271 89 T C 1.588 176.296 174.700 0.013 0.000 1.104 89 T CA 1.694 63.803 62.100 0.015 0.000 1.114 89 T CB -0.195 68.682 68.868 0.014 0.000 0.867 89 T HN 0.297 nan 8.240 nan 0.000 0.513 90 R N -0.494 120.014 120.500 0.013 0.000 2.437 90 R HA 0.347 4.687 4.340 0.000 0.000 0.257 90 R C -0.013 176.292 176.300 0.010 0.000 0.927 90 R CA -0.159 55.948 56.100 0.011 0.000 1.078 90 R CB 0.457 30.763 30.300 0.010 0.000 1.161 90 R HN 0.335 nan 8.270 nan 0.000 0.529 91 I N 2.132 122.708 120.570 0.010 0.000 2.496 91 I HA 0.022 4.192 4.170 0.000 0.000 0.285 91 I C 0.578 176.700 176.117 0.008 0.000 1.080 91 I CA 0.285 61.590 61.300 0.008 0.000 1.404 91 I CB 1.117 39.123 38.000 0.009 0.000 1.403 91 I HN 0.067 nan 8.210 nan 0.000 0.539 92 T N 3.970 118.528 114.554 0.007 0.000 2.912 92 T HA 0.538 4.888 4.350 0.000 0.000 0.288 92 T C 0.041 174.745 174.700 0.005 0.000 1.030 92 T CA -1.228 60.876 62.100 0.006 0.000 1.020 92 T CB 1.540 70.412 68.868 0.008 0.000 1.056 92 T HN 0.352 nan 8.240 nan 0.000 0.480 93 R N 1.211 121.713 120.500 0.004 0.000 2.738 93 R HA 0.256 4.596 4.340 0.000 0.000 0.268 93 R C 1.189 177.492 176.300 0.005 0.000 1.062 93 R CA -0.413 55.689 56.100 0.003 0.000 1.158 93 R CB 0.541 30.841 30.300 0.000 0.000 1.046 93 R HN 0.755 nan 8.270 nan 0.000 0.493 94 R N 0.624 121.128 120.500 0.006 0.000 2.299 94 R HA 0.058 4.398 4.340 0.000 0.000 0.197 94 R C 0.443 176.748 176.300 0.007 0.000 0.971 94 R CA 0.510 56.614 56.100 0.007 0.000 1.030 94 R CB 0.233 30.538 30.300 0.007 0.000 0.932 94 R HN 0.308 nan 8.270 nan 0.000 0.477 95 K N 2.126 122.529 120.400 0.005 0.000 2.182 95 K HA 0.058 4.378 4.320 0.000 0.000 0.262 95 K C -0.696 175.901 176.600 -0.004 0.000 0.957 95 K CA -0.654 55.635 56.287 0.002 0.000 0.842 95 K CB 1.187 33.688 32.500 0.003 0.000 1.099 95 K HN 0.002 nan 8.250 nan 0.000 0.438 96 D N 3.495 123.891 120.400 -0.007 0.000 2.344 96 D HA 0.010 4.650 4.640 0.000 0.000 0.244 96 D C 1.280 177.555 176.300 -0.042 0.000 1.134 96 D CA -0.270 53.725 54.000 -0.009 0.000 0.930 96 D CB 0.994 41.798 40.800 0.006 0.000 1.175 96 D HN 0.458 nan 8.370 nan 0.000 0.437 97 I N 0.160 120.701 120.570 -0.047 0.000 2.361 97 I HA -0.314 3.856 4.170 0.000 0.000 0.251 97 I C 2.669 178.623 176.117 -0.272 0.000 1.133 97 I CA 1.272 62.508 61.300 -0.107 0.000 1.413 97 I CB -0.363 37.603 38.000 -0.057 0.000 1.073 97 I HN 0.552 nan 8.210 nan 0.000 0.424 98 Q N 1.376 120.986 119.800 -0.317 0.000 2.170 98 Q HA -0.257 4.083 4.340 0.000 0.000 0.203 98 Q C 2.265 178.091 176.000 -0.290 0.000 0.976 98 Q CA 1.575 57.032 55.803 -0.576 0.000 0.858 98 Q CB -0.073 28.577 28.738 -0.146 0.000 0.907 98 Q HN 0.316 nan 8.270 nan 0.000 0.433 99 R N -0.543 119.867 120.500 -0.149 0.000 2.090 99 R HA -0.045 4.295 4.340 0.000 0.000 0.228 99 R C 2.095 178.343 176.300 -0.087 0.000 1.110 99 R CA 1.190 57.236 56.100 -0.091 0.000 0.973 99 R CB -0.054 30.219 30.300 -0.045 0.000 0.869 99 R HN 0.190 nan 8.270 nan 0.000 0.440 100 V N 0.578 120.435 119.914 -0.095 0.000 2.343 100 V HA -0.217 3.903 4.120 0.000 0.000 0.247 100 V C 2.316 178.366 176.094 -0.074 0.000 1.051 100 V CA 1.899 64.162 62.300 -0.062 0.000 1.036 100 V CB -0.714 31.070 31.823 -0.064 0.000 0.654 100 V HN 0.503 nan 8.190 nan 0.000 0.451 101 A N -0.136 122.597 122.820 -0.144 0.000 1.858 101 A HA -0.251 4.069 4.320 0.000 0.000 0.216 101 A C 2.158 179.692 177.584 -0.083 0.000 1.190 101 A CA 1.887 53.847 52.037 -0.128 0.000 0.617 101 A CB -0.580 18.290 19.000 -0.218 0.000 0.827 101 A HN 0.605 nan 8.150 nan 0.000 0.443 102 E N -0.265 119.870 120.200 -0.108 0.000 2.147 102 E HA -0.261 4.089 4.350 0.000 0.000 0.199 102 E C 2.000 178.544 176.600 -0.092 0.000 1.005 102 E CA 1.598 57.942 56.400 -0.094 0.000 0.810 102 E CB -0.246 29.389 29.700 -0.108 0.000 0.736 102 E HN 0.747 nan 8.360 nan 0.000 0.460 103 E N 0.401 120.562 120.200 -0.066 0.000 2.046 103 E HA -0.119 4.231 4.350 0.000 0.000 0.190 103 E C 2.221 178.895 176.600 0.123 0.000 0.982 103 E CA 0.510 56.917 56.400 0.013 0.000 0.800 103 E CB -0.032 29.763 29.700 0.158 0.000 0.756 103 E HN 0.156 nan 8.360 nan 0.000 0.449 104 R N 0.597 121.139 120.500 0.070 0.000 2.091 104 R HA -0.132 4.208 4.340 0.000 0.000 0.238 104 R C 2.369 178.709 176.300 0.067 0.000 1.136 104 R CA 1.194 57.331 56.100 0.061 0.000 0.959 104 R CB -0.318 29.991 30.300 0.016 0.000 0.856 104 R HN 0.101 nan 8.270 nan 0.000 0.437 105 A N 0.235 123.097 122.820 0.071 0.000 1.858 105 A HA -0.204 4.116 4.320 0.000 0.000 0.216 105 A C 2.181 179.913 177.584 0.247 0.000 1.190 105 A CA 1.937 54.071 52.037 0.161 0.000 0.617 105 A CB -0.769 18.301 19.000 0.118 0.000 0.827 105 A HN 0.319 nan 8.150 nan 0.000 0.443 106 S N -1.071 114.707 115.700 0.131 0.000 2.419 106 S HA -0.149 4.321 4.470 0.000 0.000 0.233 106 S C 2.177 176.912 174.600 0.225 0.000 1.016 106 S CA 1.045 59.328 58.200 0.138 0.000 0.974 106 S CB -0.396 62.730 63.200 -0.125 0.000 0.786 106 S HN 0.515 nan 8.310 nan 0.000 0.492 107 R N 0.394 121.038 120.500 0.241 0.000 2.075 107 R HA -0.023 4.317 4.340 0.000 0.000 0.232 107 R C 2.304 178.615 176.300 0.019 0.000 1.126 107 R CA 1.732 57.944 56.100 0.187 0.000 0.963 107 R CB -1.455 28.928 30.300 0.138 0.000 0.858 107 R HN 0.432 nan 8.270 nan 0.000 0.435 108 T N 0.431 114.932 114.554 -0.089 0.000 2.833 108 T HA -0.098 4.252 4.350 0.000 0.000 0.269 108 T C 0.530 174.854 174.700 -0.625 0.000 1.054 108 T CA 1.111 62.963 62.100 -0.414 0.000 1.135 108 T CB -0.124 68.368 68.868 -0.628 0.000 0.869 108 T HN 0.091 nan 8.240 nan 0.000 0.466 109 F N 1.509 121.476 119.950 0.029 0.000 2.438 109 F HA 0.320 4.848 4.527 0.000 0.000 0.315 109 F C -1.538 174.283 175.800 0.035 0.000 1.258 109 F CA -2.702 55.311 58.000 0.022 0.000 1.180 109 F CB 0.867 39.871 39.000 0.006 0.000 1.412 109 F HN -0.051 nan 8.300 nan 0.000 0.544 110 P HA -0.306 nan 4.420 nan 0.000 0.220 110 P C 1.176 178.546 177.300 0.116 0.000 1.155 110 P CA 1.944 65.113 63.100 0.114 0.000 0.880 110 P CB 0.167 31.902 31.700 0.057 0.000 0.790 111 N N -0.074 118.691 118.700 0.109 0.000 2.354 111 N HA -0.051 4.689 4.740 0.000 0.000 0.179 111 N C 1.170 176.723 175.510 0.072 0.000 1.021 111 N CA 0.478 53.577 53.050 0.081 0.000 0.887 111 N CB -1.070 37.459 38.487 0.070 0.000 0.974 111 N HN 0.223 nan 8.380 nan 0.000 0.437 112 L N 0.223 121.506 121.223 0.100 0.000 2.482 112 L HA 0.338 4.678 4.340 0.000 0.000 0.242 112 L C 0.483 177.365 176.870 0.019 0.000 1.210 112 L CA -0.520 54.344 54.840 0.040 0.000 0.819 112 L CB 0.269 42.339 42.059 0.019 0.000 1.203 112 L HN -0.016 nan 8.230 nan 0.000 0.495 113 R N -0.328 120.149 120.500 -0.037 0.000 2.510 113 R HA 0.351 4.691 4.340 0.000 0.000 0.294 113 R C -1.353 174.899 176.300 -0.079 0.000 1.056 113 R CA -0.735 55.331 56.100 -0.056 0.000 0.918 113 R CB 2.013 32.271 30.300 -0.070 0.000 1.187 113 R HN 0.251 nan 8.270 nan 0.000 0.437 114 V N 4.690 124.553 119.914 -0.085 0.000 2.625 114 V HA -0.127 3.993 4.120 0.000 0.000 0.305 114 V C 1.298 177.374 176.094 -0.031 0.000 1.055 114 V CA 0.638 62.893 62.300 -0.075 0.000 1.209 114 V CB 0.477 32.237 31.823 -0.106 0.000 0.877 114 V HN 0.698 nan 8.190 nan 0.000 0.489 115 L N 3.870 125.087 121.223 -0.010 0.000 2.467 115 L HA 0.428 4.768 4.340 0.000 0.000 0.213 115 L C 0.587 177.514 176.870 0.094 0.000 1.053 115 L CA 1.278 56.151 54.840 0.054 0.000 0.847 115 L CB 0.492 42.563 42.059 0.019 0.000 1.075 115 L HN 0.863 nan 8.230 nan 0.000 0.479 116 N N -0.872 117.863 118.700 0.059 0.000 3.836 116 N HA 0.186 4.926 4.740 0.000 0.000 0.229 116 N C -1.579 173.963 175.510 0.053 0.000 1.375 116 N CA 0.489 53.583 53.050 0.073 0.000 0.838 116 N CB 1.472 40.027 38.487 0.112 0.000 1.447 116 N HN 0.162 nan 8.380 nan 0.000 0.458 117 S N -0.408 115.336 115.700 0.073 0.000 2.588 117 S HA 0.804 5.274 4.470 0.000 0.000 0.269 117 S C -1.774 172.894 174.600 0.113 0.000 1.157 117 S CA -0.769 57.436 58.200 0.008 0.000 0.824 117 S CB 1.863 65.038 63.200 -0.041 0.000 1.126 117 S HN 0.631 nan 8.310 nan 0.000 0.464 118 Y N -1.471 118.849 120.300 0.034 0.000 2.597 118 Y HA 0.839 5.389 4.550 -0.000 0.000 0.340 118 Y C -0.268 175.592 175.900 -0.066 0.000 1.097 118 Y CA -1.026 57.071 58.100 -0.006 0.000 1.037 118 Y CB 1.003 39.409 38.460 -0.090 0.000 1.305 118 Y HN 0.815 nan 8.280 nan 0.000 0.463 119 S N 0.498 116.185 115.700 -0.021 0.000 2.584 119 S HA 0.506 4.976 4.470 0.000 0.000 0.273 119 S C -0.079 174.504 174.600 -0.029 0.000 1.311 119 S CA 0.007 58.014 58.200 -0.323 0.000 1.034 119 S CB 0.702 63.724 63.200 -0.296 0.000 0.939 119 S HN 1.420 nan 8.310 nan 0.000 0.513 120 V N 1.402 121.350 119.914 0.056 0.000 2.771 120 V HA 0.745 4.864 4.120 0.000 0.000 0.355 120 V C 0.585 177.086 176.094 0.678 0.000 1.289 120 V CA 0.229 62.724 62.300 0.326 0.000 1.231 120 V CB -0.787 31.211 31.823 0.291 0.000 1.396 120 V HN 1.431 nan 8.190 nan 0.000 0.628 121 G N 0.990 110.113 108.800 0.537 0.000 2.610 121 G HA2 0.173 4.133 3.960 0.000 0.000 0.304 121 G HA3 0.173 4.133 3.960 0.000 0.000 0.304 121 G C -0.757 174.444 174.900 0.502 0.000 1.309 121 G CA 0.078 45.470 45.100 0.487 0.000 0.906 121 G HN 1.835 nan 8.290 nan 0.000 0.521 122 Q N -1.024 119.066 119.800 0.483 0.000 2.666 122 Q HA 0.573 4.913 4.340 0.000 0.000 0.276 122 Q C -0.975 175.247 176.000 0.371 0.000 0.952 122 Q CA -0.237 55.814 55.803 0.412 0.000 0.850 122 Q CB 1.379 30.234 28.738 0.194 0.000 1.512 122 Q HN 0.878 nan 8.270 nan 0.000 0.395 123 D N 0.888 121.482 120.400 0.323 0.000 2.560 123 D HA 0.389 5.029 4.640 0.000 0.000 0.277 123 D C 1.105 177.477 176.300 0.121 0.000 1.194 123 D CA -0.069 54.081 54.000 0.251 0.000 1.092 123 D CB -0.229 40.752 40.800 0.303 0.000 1.169 123 D HN 0.654 nan 8.370 nan 0.000 0.607 124 G N -1.516 107.341 108.800 0.095 0.000 2.509 124 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 124 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 124 G C 1.008 175.925 174.900 0.028 0.000 1.124 124 G CA 0.704 45.840 45.100 0.059 0.000 0.776 124 G HN 0.605 nan 8.290 nan 0.000 0.547 125 R N -0.726 119.778 120.500 0.006 0.000 2.592 125 R HA 0.337 4.677 4.340 0.000 0.000 0.439 125 R C -0.025 176.219 176.300 -0.093 0.000 0.995 125 R CA -0.367 55.716 56.100 -0.028 0.000 1.141 125 R CB -0.104 30.187 30.300 -0.015 0.000 1.495 125 R HN 0.461 nan 8.270 nan 0.000 0.579 126 Q N 0.175 119.882 119.800 -0.156 0.000 2.804 126 Q HA 0.459 4.799 4.340 0.000 0.000 0.302 126 Q C -1.803 173.988 176.000 -0.348 0.000 0.885 126 Q CA -1.322 54.298 55.803 -0.305 0.000 0.759 126 Q CB 1.331 29.771 28.738 -0.496 0.000 1.465 126 Q HN 0.047 nan 8.270 nan 0.000 0.432 127 K N 0.267 120.434 120.400 -0.388 0.000 2.468 127 K HA 0.499 4.819 4.320 0.000 0.000 0.252 127 K C -1.592 174.918 176.600 -0.150 0.000 0.932 127 K CA -0.616 55.581 56.287 -0.149 0.000 0.794 127 K CB 2.039 34.599 32.500 0.100 0.000 1.241 127 K HN 0.428 nan 8.250 nan 0.000 0.428 128 W N 2.019 123.437 121.300 0.197 0.000 2.529 128 W HA 0.314 4.974 4.660 -0.000 0.000 0.321 128 W C -0.231 176.296 176.519 0.014 0.000 1.047 128 W CA -0.403 57.015 57.345 0.122 0.000 1.216 128 W CB 1.652 31.170 29.460 0.096 0.000 1.357 128 W HN 0.612 nan 8.180 nan 0.000 0.489 129 H N 0.467 119.579 119.070 0.068 0.000 2.806 129 H HA 0.261 4.817 4.556 -0.000 0.000 0.367 129 H C -0.956 174.214 175.328 -0.262 0.000 1.136 129 H CA -0.722 55.267 56.048 -0.099 0.000 1.178 129 H CB 2.161 31.867 29.762 -0.094 0.000 1.718 129 H HN 0.230 nan 8.280 nan 0.000 0.540 130 E N 1.309 121.226 120.200 -0.471 0.000 2.197 130 E HA 0.499 4.849 4.350 0.000 0.000 0.281 130 E C -0.948 175.337 176.600 -0.525 0.000 0.995 130 E CA -0.646 55.399 56.400 -0.592 0.000 0.808 130 E CB 1.372 30.507 29.700 -0.941 0.000 1.093 130 E HN 0.229 nan 8.360 nan 0.000 0.394 131 V N 5.208 124.958 119.914 -0.273 0.000 2.495 131 V HA 0.372 4.492 4.120 0.000 0.000 0.298 131 V C -0.158 175.859 176.094 -0.128 0.000 1.031 131 V CA -0.688 61.512 62.300 -0.167 0.000 0.871 131 V CB 1.466 33.231 31.823 -0.096 0.000 0.988 131 V HN 0.619 nan 8.190 nan 0.000 0.432 132 I N 5.868 126.401 120.570 -0.061 0.000 2.342 132 I HA 0.437 4.607 4.170 0.000 0.000 0.291 132 I C -0.751 175.331 176.117 -0.058 0.000 1.010 132 I CA -0.192 61.101 61.300 -0.012 0.000 1.308 132 I CB 1.225 39.281 38.000 0.094 0.000 1.400 132 I HN 0.368 nan 8.210 nan 0.000 0.488 133 L N 7.261 128.415 121.223 -0.114 0.000 2.333 133 L HA 0.617 4.957 4.340 0.000 0.000 0.263 133 L C -0.616 176.170 176.870 -0.140 0.000 1.014 133 L CA -0.561 54.194 54.840 -0.142 0.000 0.820 133 L CB 1.843 43.766 42.059 -0.225 0.000 1.352 133 L HN 0.300 nan 8.230 nan 0.000 0.421 134 I N 0.440 120.929 120.570 -0.135 0.000 2.730 134 I HA 0.300 4.470 4.170 0.000 0.000 0.298 134 I C -0.864 175.183 176.117 -0.115 0.000 1.089 134 I CA -0.518 60.694 61.300 -0.145 0.000 1.041 134 I CB 1.960 39.842 38.000 -0.197 0.000 1.235 134 I HN 0.553 nan 8.210 nan 0.000 0.423 135 D N 7.539 127.884 120.400 -0.092 0.000 2.380 135 D HA 0.273 4.913 4.640 0.000 0.000 0.230 135 D C -1.642 174.633 176.300 -0.041 0.000 1.154 135 D CA -1.946 52.032 54.000 -0.037 0.000 0.859 135 D CB 1.697 42.509 40.800 0.019 0.000 1.045 135 D HN 0.210 nan 8.370 nan 0.000 0.495 136 P HA -0.024 nan 4.420 nan 0.000 0.237 136 P C 0.350 177.634 177.300 -0.026 0.000 1.178 136 P CA 0.387 63.450 63.100 -0.061 0.000 0.766 136 P CB 0.582 32.245 31.700 -0.062 0.000 0.876 137 N N -1.441 117.258 118.700 -0.001 0.000 2.254 137 N HA -0.019 4.721 4.740 0.000 0.000 0.190 137 N C 0.413 175.923 175.510 0.000 0.000 1.107 137 N CA 0.123 53.171 53.050 -0.004 0.000 0.869 137 N CB -0.109 38.373 38.487 -0.009 0.000 0.983 137 N HN 0.271 nan 8.380 nan 0.000 0.487 138 H N 3.160 122.202 119.070 -0.045 0.000 2.620 138 H HA 0.150 4.706 4.556 -0.000 0.000 0.313 138 H C -1.503 173.796 175.328 -0.049 0.000 1.075 138 H CA -1.583 54.439 56.048 -0.043 0.000 1.397 138 H CB 1.861 31.594 29.762 -0.049 0.000 1.446 138 H HN -0.026 nan 8.280 nan 0.000 0.493 139 P HA -0.107 nan 4.420 nan 0.000 0.222 139 P C 1.051 178.443 177.300 0.152 0.000 1.147 139 P CA 1.061 64.226 63.100 0.108 0.000 0.790 139 P CB 0.143 31.862 31.700 0.033 0.000 0.780 140 A N -0.346 122.671 122.820 0.328 0.000 2.076 140 A HA -0.131 4.189 4.320 0.000 0.000 0.220 140 A C 2.203 179.760 177.584 -0.044 0.000 1.160 140 A CA 1.301 53.360 52.037 0.036 0.000 0.653 140 A CB -1.231 17.609 19.000 -0.266 0.000 0.801 140 A HN 0.227 nan 8.150 nan 0.000 0.455 141 I N -2.278 118.282 120.570 -0.017 0.000 3.445 141 I HA -0.089 4.081 4.170 0.000 0.000 0.288 141 I C 2.269 178.353 176.117 -0.054 0.000 1.198 141 I CA 0.270 61.528 61.300 -0.071 0.000 1.417 141 I CB -0.214 37.727 38.000 -0.100 0.000 1.205 141 I HN 0.262 nan 8.210 nan 0.000 0.448 142 Q N 1.015 120.805 119.800 -0.017 0.000 2.368 142 Q HA -0.153 4.187 4.340 0.000 0.000 0.210 142 Q C 1.368 177.360 176.000 -0.014 0.000 0.982 142 Q CA 1.103 56.894 55.803 -0.020 0.000 0.884 142 Q CB -0.059 28.676 28.738 -0.004 0.000 0.933 142 Q HN 0.507 nan 8.270 nan 0.000 0.460 143 N N 0.125 118.820 118.700 -0.009 0.000 2.414 143 N HA -0.045 4.695 4.740 0.000 0.000 0.177 143 N C 0.061 175.564 175.510 -0.012 0.000 1.062 143 N CA 0.171 53.218 53.050 -0.005 0.000 0.890 143 N CB 0.285 38.773 38.487 0.003 0.000 1.070 143 N HN 0.194 nan 8.380 nan 0.000 0.454 144 D N 2.034 122.416 120.400 -0.030 0.000 2.493 144 D HA -0.074 4.566 4.640 0.000 0.000 0.240 144 D C 0.297 176.591 176.300 -0.009 0.000 1.142 144 D CA 0.363 54.343 54.000 -0.034 0.000 0.872 144 D CB 0.891 41.651 40.800 -0.066 0.000 1.173 144 D HN 0.076 nan 8.370 nan 0.000 0.467 145 D N 2.276 122.681 120.400 0.009 0.000 2.269 145 D HA -0.093 4.547 4.640 0.000 0.000 0.208 145 D C 0.371 176.717 176.300 0.076 0.000 0.963 145 D CA 0.781 54.803 54.000 0.037 0.000 0.864 145 D CB 0.351 41.168 40.800 0.028 0.000 0.936 145 D HN 0.527 nan 8.370 nan 0.000 0.505 146 D N -0.297 120.143 120.400 0.067 0.000 2.395 146 D HA 0.154 4.794 4.640 0.000 0.000 0.213 146 D C 1.589 177.991 176.300 0.169 0.000 1.110 146 D CA 0.055 54.132 54.000 0.129 0.000 0.835 146 D CB 1.192 42.038 40.800 0.077 0.000 0.965 146 D HN 0.247 nan 8.370 nan 0.000 0.505 147 L N -0.162 121.072 121.223 0.018 0.000 3.316 147 L HA -0.022 4.318 4.340 0.000 0.000 0.300 147 L C 2.079 178.681 176.870 -0.447 0.000 1.128 147 L CA 0.179 54.862 54.840 -0.263 0.000 1.111 147 L CB 0.086 42.010 42.059 -0.224 0.000 1.687 147 L HN -0.141 nan 8.230 nan 0.000 0.594 148 S N 1.258 116.859 115.700 -0.165 0.000 2.444 148 S HA -0.226 4.244 4.470 0.000 0.000 0.244 148 S C 1.769 176.299 174.600 -0.116 0.000 1.025 148 S CA 1.505 59.634 58.200 -0.118 0.000 0.995 148 S CB -0.780 62.415 63.200 -0.009 0.000 0.781 148 S HN 0.689 nan 8.310 nan 0.000 0.496 149 W N 1.128 122.424 121.300 -0.008 0.000 2.388 149 W HA 0.141 4.801 4.660 0.000 0.000 0.294 149 W C 1.742 178.259 176.519 -0.004 0.000 1.212 149 W CA 0.200 57.542 57.345 -0.005 0.000 1.271 149 W CB -0.959 28.496 29.460 -0.007 0.000 1.126 149 W HN 0.332 nan 8.180 nan 0.000 0.535 150 I N 1.226 121.197 120.570 -0.998 0.000 3.454 150 I HA -0.146 4.024 4.170 0.000 0.000 0.297 150 I C 1.185 177.111 176.117 -0.318 0.000 1.298 150 I CA 0.468 61.270 61.300 -0.830 0.000 1.297 150 I CB -0.187 37.023 38.000 -1.317 0.000 1.017 150 I HN -0.013 nan 8.210 nan 0.000 0.528 151 C N 0.843 120.028 119.300 -0.192 0.000 2.590 151 C HA 0.341 4.801 4.460 0.000 0.000 0.272 151 C C 1.663 176.640 174.990 -0.021 0.000 1.338 151 C CA -0.156 58.805 59.018 -0.095 0.000 1.746 151 C CB -1.033 26.660 27.740 -0.078 0.000 2.020 151 C HN 0.566 nan 8.230 nan 0.000 0.531 152 A N 1.471 124.306 122.820 0.025 0.000 2.507 152 A HA 0.138 4.458 4.320 0.000 0.000 0.235 152 A C 1.047 178.658 177.584 0.044 0.000 1.070 152 A CA 0.330 52.397 52.037 0.050 0.000 0.768 152 A CB 0.236 19.290 19.000 0.090 0.000 1.011 152 A HN 0.487 nan 8.150 nan 0.000 0.502 153 D N 1.255 121.679 120.400 0.039 0.000 2.106 153 D HA -0.207 4.433 4.640 0.000 0.000 0.191 153 D C 1.250 177.579 176.300 0.049 0.000 0.997 153 D CA 2.137 56.159 54.000 0.037 0.000 0.834 153 D CB -0.601 40.218 40.800 0.032 0.000 0.956 153 D HN 0.832 nan 8.370 nan 0.000 0.448 154 D N 0.389 120.822 120.400 0.055 0.000 2.393 154 D HA -0.163 4.477 4.640 0.000 0.000 0.220 154 D C 1.434 177.782 176.300 0.079 0.000 0.974 154 D CA 0.655 54.692 54.000 0.062 0.000 0.931 154 D CB -0.318 40.518 40.800 0.060 0.000 0.889 154 D HN 0.109 nan 8.370 nan 0.000 0.512 155 Q N -0.108 119.744 119.800 0.087 0.000 2.403 155 Q HA 0.275 4.615 4.340 0.000 0.000 0.203 155 Q C 0.298 176.337 176.000 0.066 0.000 0.932 155 Q CA 0.175 56.040 55.803 0.102 0.000 0.945 155 Q CB 0.267 29.074 28.738 0.114 0.000 1.045 155 Q HN 0.451 nan 8.270 nan 0.000 0.511 156 A N 1.618 124.474 122.820 0.060 0.000 2.450 156 A HA 0.137 4.457 4.320 0.000 0.000 0.255 156 A C 0.246 177.886 177.584 0.093 0.000 1.096 156 A CA -0.035 52.041 52.037 0.064 0.000 0.778 156 A CB 0.141 19.178 19.000 0.063 0.000 1.031 156 A HN 0.413 nan 8.150 nan 0.000 0.494 157 D N 0.755 121.220 120.400 0.109 0.000 3.039 157 D HA -0.259 4.381 4.640 0.000 0.000 0.222 157 D C 1.430 177.769 176.300 0.065 0.000 1.179 157 D CA 1.296 55.405 54.000 0.183 0.000 0.880 157 D CB -0.840 40.183 40.800 0.372 0.000 1.115 157 D HN 0.960 nan 8.370 nan 0.000 0.416 158 R N 0.290 120.806 120.500 0.027 0.000 2.165 158 R HA -0.221 4.119 4.340 0.000 0.000 0.254 158 R C 2.091 178.371 176.300 -0.033 0.000 1.153 158 R CA 1.996 58.111 56.100 0.024 0.000 0.971 158 R CB -1.023 29.309 30.300 0.053 0.000 0.878 158 R HN 0.333 nan 8.270 nan 0.000 0.449 159 V N 1.041 120.854 119.914 -0.168 0.000 2.343 159 V HA -0.179 3.941 4.120 0.000 0.000 0.247 159 V C 1.852 177.822 176.094 -0.207 0.000 1.051 159 V CA 1.593 63.739 62.300 -0.258 0.000 1.036 159 V CB -0.464 31.077 31.823 -0.470 0.000 0.654 159 V HN 0.383 nan 8.190 nan 0.000 0.451 160 F N 0.256 120.218 119.950 0.020 0.000 2.722 160 F HA 0.087 4.614 4.527 -0.000 0.000 0.298 160 F C 2.128 177.935 175.800 0.013 0.000 1.175 160 F CA 0.622 58.630 58.000 0.013 0.000 1.462 160 F CB -0.024 38.983 39.000 0.012 0.000 1.111 160 F HN 0.116 nan 8.300 nan 0.000 0.592 161 R N -0.277 120.305 120.500 0.137 0.000 2.596 161 R HA 0.244 4.584 4.340 0.000 0.000 0.369 161 R C 1.023 177.355 176.300 0.053 0.000 1.042 161 R CA 0.312 56.468 56.100 0.094 0.000 1.120 161 R CB 0.732 31.084 30.300 0.087 0.000 1.353 161 R HN 0.162 nan 8.270 nan 0.000 0.564 162 G N 1.664 110.486 108.800 0.036 0.000 2.273 162 G HA2 -0.264 3.696 3.960 0.000 0.000 0.280 162 G HA3 -0.264 3.696 3.960 0.000 0.000 0.280 162 G C 0.527 175.435 174.900 0.013 0.000 1.047 162 G CA 0.117 45.228 45.100 0.018 0.000 0.869 162 G HN 0.332 nan 8.290 nan 0.000 0.502 163 L N -0.364 120.867 121.223 0.013 0.000 2.567 163 L HA 0.130 4.470 4.340 0.000 0.000 0.225 163 L C 1.741 178.624 176.870 0.021 0.000 1.119 163 L CA 0.428 55.280 54.840 0.021 0.000 0.871 163 L CB -0.171 41.913 42.059 0.041 0.000 1.036 163 L HN 0.252 nan 8.230 nan 0.000 0.459 164 T N -0.068 114.492 114.554 0.010 0.000 2.856 164 T HA 0.121 4.471 4.350 0.000 0.000 0.306 164 T C 1.394 176.103 174.700 0.014 0.000 1.062 164 T CA 0.414 62.523 62.100 0.015 0.000 1.083 164 T CB 1.673 70.536 68.868 -0.009 0.000 0.984 164 T HN 0.345 nan 8.240 nan 0.000 0.542 165 G N 0.694 109.508 108.800 0.023 0.000 2.448 165 G HA2 -0.067 3.893 3.960 0.000 0.000 0.219 165 G HA3 -0.067 3.893 3.960 0.000 0.000 0.219 165 G C 1.649 176.560 174.900 0.019 0.000 1.127 165 G CA 0.750 45.860 45.100 0.017 0.000 0.766 165 G HN 0.777 nan 8.290 nan 0.000 0.552 166 A N 0.727 123.559 122.820 0.021 0.000 1.929 166 A HA 0.273 4.593 4.320 0.000 0.000 0.216 166 A C 2.617 180.206 177.584 0.009 0.000 1.176 166 A CA 1.853 53.902 52.037 0.019 0.000 0.628 166 A CB -0.830 18.179 19.000 0.014 0.000 0.816 166 A HN 0.431 nan 8.150 nan 0.000 0.444 167 G N -0.431 108.370 108.800 0.002 0.000 2.464 167 G HA2 -0.199 3.761 3.960 0.000 0.000 0.214 167 G HA3 -0.199 3.761 3.960 0.000 0.000 0.214 167 G C 1.700 176.604 174.900 0.006 0.000 1.218 167 G CA 0.815 45.916 45.100 0.001 0.000 0.794 167 G HN 0.499 nan 8.290 nan 0.000 0.542 168 R N -0.191 120.312 120.500 0.005 0.000 2.133 168 R HA -0.092 4.248 4.340 0.000 0.000 0.247 168 R C 2.671 178.974 176.300 0.005 0.000 1.151 168 R CA 1.551 57.653 56.100 0.003 0.000 0.971 168 R CB -0.235 30.063 30.300 -0.003 0.000 0.866 168 R HN 0.287 nan 8.270 nan 0.000 0.447 169 R N 0.379 120.883 120.500 0.008 0.000 2.061 169 R HA -0.141 4.199 4.340 0.000 0.000 0.230 169 R C 2.002 178.309 176.300 0.012 0.000 1.140 169 R CA 1.940 58.047 56.100 0.011 0.000 0.940 169 R CB -0.329 29.981 30.300 0.018 0.000 0.839 169 R HN 0.120 nan 8.270 nan 0.000 0.429 170 N N 0.598 119.305 118.700 0.013 0.000 2.258 170 N HA -0.165 4.575 4.740 0.000 0.000 0.187 170 N C 0.837 176.354 175.510 0.010 0.000 1.012 170 N CA 1.253 54.310 53.050 0.012 0.000 0.870 170 N CB 0.060 38.553 38.487 0.010 0.000 0.977 170 N HN 0.189 nan 8.380 nan 0.000 0.434 171 R N -0.685 119.820 120.500 0.009 0.000 2.325 171 R HA 0.170 4.510 4.340 0.000 0.000 0.214 171 R C 0.809 177.113 176.300 0.007 0.000 0.961 171 R CA 0.508 56.613 56.100 0.008 0.000 1.086 171 R CB -0.235 30.070 30.300 0.008 0.000 1.037 171 R HN 0.238 nan 8.270 nan 0.000 0.493 172 G N 1.405 110.210 108.800 0.007 0.000 2.249 172 G HA2 -0.267 3.693 3.960 0.000 0.000 0.273 172 G HA3 -0.267 3.693 3.960 0.000 0.000 0.273 172 G C 0.426 175.329 174.900 0.004 0.000 1.036 172 G CA 0.013 45.116 45.100 0.006 0.000 0.824 172 G HN 0.374 nan 8.290 nan 0.000 0.504 173 L N -0.018 121.206 121.223 0.002 0.000 2.607 173 L HA 0.161 4.501 4.340 0.000 0.000 0.228 173 L C 2.531 179.399 176.870 -0.003 0.000 1.123 173 L CA 0.643 55.482 54.840 -0.001 0.000 0.890 173 L CB 0.121 42.178 42.059 -0.003 0.000 1.103 173 L HN 0.271 nan 8.230 nan 0.000 0.468 174 S N 0.206 115.906 115.700 0.000 0.000 2.353 174 S HA -0.082 4.388 4.470 0.000 0.000 0.222 174 S C 1.277 175.875 174.600 -0.002 0.000 1.035 174 S CA 1.135 59.335 58.200 -0.000 0.000 1.025 174 S CB -0.329 62.873 63.200 0.004 0.000 0.902 174 S HN 0.529 nan 8.310 nan 0.000 0.440 175 G N 0.579 109.378 108.800 -0.001 0.000 2.403 175 G HA2 0.308 4.268 3.960 0.000 0.000 0.259 175 G HA3 0.308 4.268 3.960 0.000 0.000 0.259 175 G C 0.226 175.124 174.900 -0.004 0.000 1.244 175 G CA -0.495 44.604 45.100 -0.002 0.000 0.849 175 G HN 0.318 nan 8.290 nan 0.000 0.532 176 K N 1.635 122.032 120.400 -0.005 0.000 2.393 176 K HA 0.147 4.467 4.320 0.000 0.000 0.193 176 K C 1.500 178.097 176.600 -0.005 0.000 1.026 176 K CA 0.448 56.731 56.287 -0.006 0.000 1.064 176 K CB 0.847 33.342 32.500 -0.008 0.000 0.833 176 K HN 0.535 nan 8.250 nan 0.000 0.521 177 G N 1.023 109.821 108.800 -0.003 0.000 3.392 177 G HA2 0.091 4.051 3.960 0.000 0.000 0.185 177 G HA3 0.091 4.051 3.960 0.000 0.000 0.185 177 G C -1.027 173.873 174.900 -0.001 0.000 1.206 177 G CA -0.497 44.601 45.100 -0.002 0.000 0.776 177 G HN -0.065 nan 8.290 nan 0.000 0.697 178 K N 0.871 121.271 120.400 -0.001 0.000 2.511 178 K HA 0.291 4.611 4.320 0.000 0.000 0.280 178 K C 1.088 177.688 176.600 0.001 0.000 1.008 178 K CA 1.362 57.649 56.287 0.000 0.000 1.050 178 K CB 0.003 32.503 32.500 0.000 0.000 0.889 178 K HN 1.216 nan 8.250 nan 0.000 0.484 179 G N 2.012 110.812 108.800 0.001 0.000 2.232 179 G HA2 -0.280 3.680 3.960 0.000 0.000 0.226 179 G HA3 -0.280 3.680 3.960 0.000 0.000 0.226 179 G C 0.326 175.227 174.900 0.002 0.000 0.996 179 G CA 0.362 45.463 45.100 0.002 0.000 0.626 179 G HN 0.736 nan 8.290 nan 0.000 0.509 180 S N 0.215 115.916 115.700 0.001 0.000 2.561 180 S HA 0.472 4.942 4.470 0.000 0.000 0.245 180 S C 1.107 175.707 174.600 0.000 0.000 1.001 180 S CA 0.737 58.937 58.200 0.001 0.000 1.002 180 S CB 0.787 63.987 63.200 -0.001 0.000 0.805 180 S HN 0.349 nan 8.310 nan 0.000 0.458 181 E N 2.503 122.703 120.200 0.000 0.000 2.150 181 E HA -0.019 4.331 4.350 0.000 0.000 0.193 181 E C 1.153 177.753 176.600 0.001 0.000 0.985 181 E CA 1.004 57.404 56.400 0.000 0.000 0.814 181 E CB -0.085 29.616 29.700 0.000 0.000 0.752 181 E HN 0.611 nan 8.360 nan 0.000 0.466 182 K N -0.290 120.111 120.400 0.001 0.000 2.514 182 K HA 0.169 4.489 4.320 0.000 0.000 0.207 182 K C 0.852 177.453 176.600 0.002 0.000 1.035 182 K CA 0.564 56.852 56.287 0.002 0.000 1.113 182 K CB 1.020 33.521 32.500 0.002 0.000 0.846 182 K HN 0.140 nan 8.250 nan 0.000 0.491 183 T N -2.551 112.004 114.554 0.002 0.000 3.019 183 T HA 0.112 4.462 4.350 0.000 0.000 0.247 183 T C 0.827 175.528 174.700 0.002 0.000 0.992 183 T CA -0.297 61.804 62.100 0.003 0.000 1.036 183 T CB 0.215 69.085 68.868 0.003 0.000 1.063 183 T HN 0.014 nan 8.240 nan 0.000 0.476 184 R N 2.480 122.980 120.500 0.000 0.000 2.428 184 R HA 0.421 4.761 4.340 0.000 0.000 0.294 184 R C -1.704 174.595 176.300 -0.000 0.000 1.000 184 R CA -1.909 54.190 56.100 -0.001 0.000 0.960 184 R CB 1.218 31.516 30.300 -0.003 0.000 1.076 184 R HN 0.063 nan 8.270 nan 0.000 0.475 185 P HA 0.004 nan 4.420 nan 0.000 0.236 185 P C -0.688 176.613 177.300 0.002 0.000 1.177 185 P CA 0.501 63.600 63.100 -0.001 0.000 0.773 185 P CB 0.457 32.157 31.700 -0.001 0.000 0.878 186 S N -1.962 113.740 115.700 0.003 0.000 2.547 186 S HA 0.323 4.793 4.470 0.000 0.000 0.270 186 S C 0.515 175.118 174.600 0.006 0.000 1.150 186 S CA -0.825 57.378 58.200 0.006 0.000 0.850 186 S CB 0.755 63.960 63.200 0.008 0.000 1.118 186 S HN -0.147 nan 8.310 nan 0.000 0.461 187 L N 1.308 122.535 121.223 0.007 0.000 2.046 187 L HA 0.047 4.387 4.340 0.000 0.000 0.208 187 L C 2.962 179.836 176.870 0.007 0.000 1.077 187 L CA 1.368 56.212 54.840 0.007 0.000 0.747 187 L CB -0.356 41.708 42.059 0.008 0.000 0.896 187 L HN 0.846 nan 8.230 nan 0.000 0.432 188 R N 0.130 120.635 120.500 0.008 0.000 2.096 188 R HA -0.148 4.192 4.340 0.000 0.000 0.235 188 R C 2.253 178.557 176.300 0.006 0.000 1.127 188 R CA 1.597 57.702 56.100 0.008 0.000 0.968 188 R CB -0.101 30.204 30.300 0.010 0.000 0.861 188 R HN 0.433 nan 8.270 nan 0.000 0.440 189 S N -0.374 115.329 115.700 0.006 0.000 2.660 189 S HA 0.073 4.543 4.470 0.000 0.000 0.223 189 S C 0.650 175.252 174.600 0.003 0.000 0.963 189 S CA 0.124 58.327 58.200 0.004 0.000 0.932 189 S CB 0.108 63.310 63.200 0.004 0.000 0.775 189 S HN 0.299 nan 8.310 nan 0.000 0.531 190 N N 0.916 119.618 118.700 0.003 0.000 2.238 190 N HA 0.233 4.973 4.740 0.000 0.000 0.235 190 N C 0.854 176.366 175.510 0.003 0.000 1.209 190 N CA 0.549 53.601 53.050 0.003 0.000 0.879 190 N CB 0.905 39.393 38.487 0.003 0.000 1.136 190 N HN 0.582 nan 8.380 nan 0.000 0.517 191 G N 0.970 109.772 108.800 0.003 0.000 2.176 191 G HA2 -0.253 3.707 3.960 0.000 0.000 0.252 191 G HA3 -0.253 3.707 3.960 0.000 0.000 0.252 191 G C 0.761 175.662 174.900 0.003 0.000 1.024 191 G CA 0.484 45.586 45.100 0.002 0.000 0.755 191 G HN 0.642 nan 8.290 nan 0.000 0.507 192 G N -0.645 108.157 108.800 0.004 0.000 2.366 192 G HA2 -0.264 3.696 3.960 0.000 0.000 0.299 192 G HA3 -0.264 3.696 3.960 0.000 0.000 0.299 192 G C 0.589 175.491 174.900 0.003 0.000 1.020 192 G CA 1.141 46.244 45.100 0.004 0.000 1.026 192 G HN 1.087 nan 8.290 nan 0.000 0.512 193 K N -0.185 120.217 120.400 0.003 0.000 2.514 193 K HA 0.369 4.689 4.320 0.000 0.000 0.207 193 K C 1.319 177.921 176.600 0.003 0.000 1.035 193 K CA 0.208 56.496 56.287 0.002 0.000 1.113 193 K CB 1.121 33.622 32.500 0.002 0.000 0.846 193 K HN 0.423 nan 8.250 nan 0.000 0.491 194 G N 0.000 108.802 108.800 0.004 0.000 5.446 194 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 194 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 194 G CA 0.000 45.103 45.100 0.004 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925