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 3ccq_1_N DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL 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 0.000 177.326 177.584 -0.431 0.000 1.274 1 A CA 0.000 51.735 52.037 -0.503 0.000 0.836 1 A CB 0.000 18.529 19.000 -0.786 0.000 0.831 2 T N 0.441 114.617 114.554 -0.630 0.000 2.622 2 T HA 0.335 4.685 4.350 0.000 0.000 0.266 2 T C 1.125 175.774 174.700 -0.084 0.000 1.047 2 T CA 2.113 64.067 62.100 -0.244 0.000 1.159 2 T CB -0.465 68.353 68.868 -0.085 0.000 0.863 2 T HN 1.405 nan 8.240 nan 0.000 0.422 3 G N -0.255 108.544 108.800 -0.001 0.000 2.815 3 G HA2 0.488 4.448 3.960 0.000 0.000 0.305 3 G HA3 0.488 4.448 3.960 0.000 0.000 0.305 3 G C -2.266 172.677 174.900 0.072 0.000 1.277 3 G CA -0.693 44.429 45.100 0.036 0.000 0.795 3 G HN -0.022 nan 8.290 nan 0.000 0.528 4 P HA 0.105 nan 4.420 nan 0.000 0.218 4 P C 1.685 179.028 177.300 0.072 0.000 1.152 4 P CA 0.469 63.602 63.100 0.055 0.000 0.826 4 P CB 0.297 32.017 31.700 0.033 0.000 0.790 5 R N -1.516 119.029 120.500 0.075 0.000 2.148 5 R HA -0.070 4.270 4.340 0.000 0.000 0.227 5 R C 0.636 176.980 176.300 0.073 0.000 1.103 5 R CA 0.126 56.261 56.100 0.059 0.000 0.983 5 R CB -0.640 29.689 30.300 0.047 0.000 0.874 5 R HN 0.138 nan 8.270 nan 0.000 0.451 6 Y N 1.474 121.773 120.300 -0.002 0.000 2.788 6 Y HA -0.156 4.394 4.550 0.000 0.000 0.341 6 Y C -0.131 175.767 175.900 -0.003 0.000 1.258 6 Y CA 0.743 58.842 58.100 -0.002 0.000 1.503 6 Y CB 0.451 38.911 38.460 -0.001 0.000 1.325 6 Y HN -0.164 nan 8.280 nan 0.000 0.614 7 K N 4.170 124.260 120.400 -0.517 0.000 2.483 7 K HA 0.488 4.808 4.320 0.000 0.000 0.256 7 K C -2.151 174.301 176.600 -0.246 0.000 0.961 7 K CA -0.535 55.586 56.287 -0.277 0.000 0.873 7 K CB 0.817 33.166 32.500 -0.250 0.000 1.107 7 K HN 0.385 nan 8.250 nan 0.000 0.432 8 V N 6.797 126.731 119.914 0.033 0.000 2.407 8 V HA 0.388 4.508 4.120 0.000 0.000 0.278 8 V C -1.859 174.253 176.094 0.030 0.000 1.037 8 V CA -1.756 60.614 62.300 0.117 0.000 0.900 8 V CB 0.936 32.856 31.823 0.162 0.000 0.983 8 V HN 0.815 nan 8.190 nan 0.000 0.459 9 P HA 0.111 nan 4.420 nan 0.000 0.269 9 P C 0.090 177.393 177.300 0.005 0.000 1.217 9 P CA -0.122 62.983 63.100 0.008 0.000 0.783 9 P CB 0.359 32.080 31.700 0.035 0.000 0.898 10 M N 1.507 121.088 119.600 -0.032 0.000 2.249 10 M HA 0.006 4.486 4.480 0.000 0.000 0.340 10 M C 1.997 178.324 176.300 0.046 0.000 1.166 10 M CA 0.446 55.718 55.300 -0.047 0.000 1.115 10 M CB 0.230 32.700 32.600 -0.217 0.000 1.606 10 M HN 0.395 nan 8.290 nan 0.000 0.448 11 R N 1.741 122.272 120.500 0.053 0.000 2.133 11 R HA -0.199 4.141 4.340 0.000 0.000 0.245 11 R C 1.699 178.063 176.300 0.108 0.000 1.137 11 R CA 2.095 58.239 56.100 0.073 0.000 0.947 11 R CB -0.045 30.291 30.300 0.060 0.000 0.865 11 R HN 0.607 nan 8.270 nan 0.000 0.437 12 R N -0.521 120.086 120.500 0.178 0.000 2.316 12 R HA -0.084 4.256 4.340 0.000 0.000 0.202 12 R C 2.034 178.441 176.300 0.178 0.000 1.029 12 R CA 0.674 56.875 56.100 0.168 0.000 1.018 12 R CB -0.008 30.376 30.300 0.139 0.000 0.888 12 R HN 0.055 nan 8.270 nan 0.000 0.471 13 R N 0.752 121.392 120.500 0.232 0.000 2.156 13 R HA 0.087 4.427 4.340 0.000 0.000 0.207 13 R C 1.904 178.268 176.300 0.105 0.000 1.040 13 R CA 0.901 57.112 56.100 0.185 0.000 1.013 13 R CB -0.157 30.263 30.300 0.200 0.000 0.931 13 R HN -0.058 nan 8.270 nan 0.000 0.465 14 R N 0.621 121.176 120.500 0.092 0.000 2.073 14 R HA -0.072 4.268 4.340 0.000 0.000 0.234 14 R C 1.455 177.789 176.300 0.058 0.000 1.134 14 R CA 2.025 58.166 56.100 0.068 0.000 0.952 14 R CB -0.084 30.254 30.300 0.062 0.000 0.850 14 R HN 0.328 nan 8.270 nan 0.000 0.433 15 E N -0.511 119.724 120.200 0.058 0.000 2.418 15 E HA -0.028 4.322 4.350 0.000 0.000 0.197 15 E C 0.343 176.964 176.600 0.034 0.000 1.026 15 E CA 0.477 56.901 56.400 0.042 0.000 0.862 15 E CB 0.189 29.912 29.700 0.038 0.000 0.799 15 E HN 0.461 nan 8.360 nan 0.000 0.518 16 A N 1.067 123.912 122.820 0.042 0.000 2.846 16 A HA -0.288 4.032 4.320 0.000 0.000 0.287 16 A C 1.038 178.629 177.584 0.012 0.000 1.469 16 A CA 1.240 53.296 52.037 0.031 0.000 0.757 16 A CB -1.818 17.198 19.000 0.026 0.000 1.033 16 A HN 0.368 nan 8.150 nan 0.000 0.516 17 R N -1.376 119.126 120.500 0.003 0.000 2.435 17 R HA 0.147 4.487 4.340 0.000 0.000 0.221 17 R C -0.073 176.187 176.300 -0.067 0.000 0.885 17 R CA 0.920 57.005 56.100 -0.024 0.000 1.018 17 R CB 0.629 30.919 30.300 -0.018 0.000 1.259 17 R HN 0.453 nan 8.270 nan 0.000 0.597 18 T N 0.893 115.386 114.554 -0.102 0.000 2.812 18 T HA 0.127 4.477 4.350 0.000 0.000 0.282 18 T C -1.299 173.265 174.700 -0.226 0.000 0.990 18 T CA -0.606 61.343 62.100 -0.251 0.000 0.960 18 T CB 2.148 70.698 68.868 -0.531 0.000 0.948 18 T HN -0.102 nan 8.240 nan 0.000 0.438 19 D N 1.884 122.178 120.400 -0.177 0.000 2.479 19 D HA 0.202 4.842 4.640 0.000 0.000 0.218 19 D C 0.434 176.695 176.300 -0.064 0.000 1.131 19 D CA -0.566 53.406 54.000 -0.047 0.000 0.916 19 D CB 0.138 40.935 40.800 -0.005 0.000 1.022 19 D HN 0.510 nan 8.370 nan 0.000 0.515 20 Y N 1.469 121.781 120.300 0.020 0.000 2.315 20 Y HA -0.197 4.354 4.550 0.000 0.000 0.288 20 Y C 2.296 178.155 175.900 -0.068 0.000 1.154 20 Y CA 1.096 59.176 58.100 -0.034 0.000 1.229 20 Y CB 0.017 38.434 38.460 -0.072 0.000 0.980 20 Y HN 0.609 nan 8.280 nan 0.000 0.540 21 H N -0.549 118.603 119.070 0.137 0.000 2.357 21 H HA -0.167 4.389 4.556 0.000 0.000 0.301 21 H C 2.104 177.461 175.328 0.047 0.000 1.082 21 H CA 1.741 57.836 56.048 0.079 0.000 1.342 21 H CB -0.053 29.743 29.762 0.056 0.000 1.389 21 H HN 0.450 nan 8.280 nan 0.000 0.511 22 Q N 0.992 120.875 119.800 0.138 0.000 2.172 22 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 22 Q C 2.416 178.435 176.000 0.031 0.000 0.964 22 Q CA 0.643 56.487 55.803 0.069 0.000 0.855 22 Q CB 0.211 28.973 28.738 0.040 0.000 0.918 22 Q HN 0.257 nan 8.270 nan 0.000 0.444 23 R N -0.010 120.494 120.500 0.008 0.000 2.081 23 R HA -0.167 4.173 4.340 0.000 0.000 0.235 23 R C 2.222 178.530 176.300 0.014 0.000 1.131 23 R CA 1.210 57.300 56.100 -0.018 0.000 0.960 23 R CB -0.223 30.032 30.300 -0.076 0.000 0.856 23 R HN 0.312 nan 8.270 nan 0.000 0.436 24 L N 1.077 122.319 121.223 0.032 0.000 2.027 24 L HA -0.077 4.263 4.340 0.000 0.000 0.206 24 L C 2.151 179.036 176.870 0.026 0.000 1.074 24 L CA 1.769 56.625 54.840 0.027 0.000 0.745 24 L CB -0.423 41.644 42.059 0.013 0.000 0.898 24 L HN 0.060 nan 8.230 nan 0.000 0.433 25 R N -1.332 119.190 120.500 0.036 0.000 2.127 25 R HA -0.157 4.183 4.340 0.000 0.000 0.238 25 R C 2.020 178.334 176.300 0.024 0.000 1.134 25 R CA 1.177 57.297 56.100 0.034 0.000 0.975 25 R CB -0.401 29.925 30.300 0.044 0.000 0.865 25 R HN 0.258 nan 8.270 nan 0.000 0.447 26 L N 0.377 121.612 121.223 0.020 0.000 2.007 26 L HA -0.075 4.265 4.340 0.000 0.000 0.205 26 L C 1.904 178.781 176.870 0.011 0.000 1.073 26 L CA 1.622 56.470 54.840 0.013 0.000 0.744 26 L CB -0.697 41.364 42.059 0.004 0.000 0.898 26 L HN 0.172 nan 8.230 nan 0.000 0.435 27 L N -0.762 120.467 121.223 0.010 0.000 2.187 27 L HA -0.267 4.074 4.340 0.000 0.000 0.213 27 L C 2.372 179.248 176.870 0.010 0.000 1.100 27 L CA 1.052 55.898 54.840 0.009 0.000 0.765 27 L CB -0.575 41.491 42.059 0.012 0.000 0.904 27 L HN 0.289 nan 8.230 nan 0.000 0.437 28 K N -0.023 120.384 120.400 0.012 0.000 2.281 28 K HA -0.156 4.164 4.320 0.000 0.000 0.203 28 K C 2.298 178.904 176.600 0.009 0.000 1.046 28 K CA 1.515 57.808 56.287 0.011 0.000 0.938 28 K CB -0.123 32.385 32.500 0.013 0.000 0.737 28 K HN 0.453 nan 8.250 nan 0.000 0.458 29 S N -0.660 115.046 115.700 0.009 0.000 2.402 29 S HA -0.058 4.412 4.470 0.000 0.000 0.229 29 S C 1.751 176.355 174.600 0.006 0.000 1.021 29 S CA 1.038 59.242 58.200 0.007 0.000 0.974 29 S CB -0.252 62.953 63.200 0.009 0.000 0.800 29 S HN 0.459 nan 8.310 nan 0.000 0.484 30 G N 1.015 109.819 108.800 0.006 0.000 2.217 30 G HA2 -0.248 3.712 3.960 0.000 0.000 0.246 30 G HA3 -0.248 3.712 3.960 0.000 0.000 0.246 30 G C 0.047 174.949 174.900 0.004 0.000 0.990 30 G CA 0.347 45.450 45.100 0.004 0.000 0.627 30 G HN 0.643 nan 8.290 nan 0.000 0.522 31 K N 0.820 121.223 120.400 0.004 0.000 2.090 31 K HA 0.553 4.873 4.320 0.000 0.000 0.249 31 K C -2.528 174.073 176.600 0.003 0.000 0.995 31 K CA -1.879 54.410 56.287 0.004 0.000 0.914 31 K CB 0.886 33.389 32.500 0.006 0.000 1.057 31 K HN 0.016 nan 8.250 nan 0.000 0.462 32 P HA 0.162 nan 4.420 nan 0.000 0.274 32 P C -0.985 176.314 177.300 -0.001 0.000 1.237 32 P CA -0.340 62.760 63.100 -0.001 0.000 0.793 32 P CB 0.620 32.318 31.700 -0.003 0.000 0.977 33 R N 1.246 121.743 120.500 -0.005 0.000 2.349 33 R HA 0.395 4.735 4.340 0.000 0.000 0.299 33 R C -0.419 175.875 176.300 -0.011 0.000 1.027 33 R CA -0.893 55.203 56.100 -0.006 0.000 0.958 33 R CB 0.489 30.782 30.300 -0.012 0.000 1.047 33 R HN 0.348 nan 8.270 nan 0.000 0.468 34 L N 4.536 125.753 121.223 -0.009 0.000 2.397 34 L HA 0.188 4.528 4.340 0.000 0.000 0.263 34 L C -0.736 176.120 176.870 -0.023 0.000 1.136 34 L CA -0.296 54.535 54.840 -0.016 0.000 1.019 34 L CB 0.855 42.907 42.059 -0.012 0.000 1.352 34 L HN 0.330 nan 8.230 nan 0.000 0.420 35 V N 4.830 124.727 119.914 -0.028 0.000 2.420 35 V HA 0.190 4.310 4.120 0.000 0.000 0.274 35 V C 1.065 177.131 176.094 -0.046 0.000 1.003 35 V CA 0.436 62.715 62.300 -0.036 0.000 1.092 35 V CB -0.249 31.553 31.823 -0.035 0.000 1.002 35 V HN 0.854 nan 8.190 nan 0.000 0.473 36 A N 8.017 130.805 122.820 -0.053 0.000 2.341 36 A HA 0.696 5.016 4.320 0.000 0.000 0.326 36 A C 0.138 177.676 177.584 -0.076 0.000 1.402 36 A CA -0.664 51.333 52.037 -0.068 0.000 0.957 36 A CB 0.147 19.102 19.000 -0.074 0.000 1.151 36 A HN 0.664 nan 8.150 nan 0.000 0.533 37 R N 1.702 122.158 120.500 -0.075 0.000 2.711 37 R HA 0.614 4.955 4.340 0.000 0.000 0.284 37 R C -0.782 175.470 176.300 -0.080 0.000 0.968 37 R CA -0.496 55.562 56.100 -0.071 0.000 0.924 37 R CB 2.146 32.413 30.300 -0.057 0.000 1.162 37 R HN 0.882 nan 8.270 nan 0.000 0.465 38 K N -1.100 119.260 120.400 -0.066 0.000 2.469 38 K HA 0.583 4.903 4.320 0.000 0.000 0.254 38 K C -0.588 175.993 176.600 -0.032 0.000 0.939 38 K CA -0.789 55.463 56.287 -0.059 0.000 0.812 38 K CB 2.261 34.727 32.500 -0.057 0.000 1.301 38 K HN 0.410 nan 8.250 nan 0.000 0.433 39 S N 0.097 115.790 115.700 -0.012 0.000 2.798 39 S HA 0.290 4.760 4.470 0.000 0.000 0.312 39 S C 0.235 174.841 174.600 0.011 0.000 1.122 39 S CA -0.681 57.530 58.200 0.018 0.000 0.949 39 S CB 0.983 64.224 63.200 0.069 0.000 1.235 39 S HN 0.698 nan 8.310 nan 0.000 0.552 40 N N 0.991 119.702 118.700 0.018 0.000 2.142 40 N HA 0.052 4.793 4.740 0.000 0.000 0.186 40 N C 1.206 176.703 175.510 -0.022 0.000 1.023 40 N CA 1.385 54.436 53.050 0.003 0.000 0.852 40 N CB -0.132 38.360 38.487 0.009 0.000 0.998 40 N HN 0.499 nan 8.380 nan 0.000 0.424 41 K N -1.332 119.051 120.400 -0.029 0.000 2.313 41 K HA 0.138 4.458 4.320 0.000 0.000 0.197 41 K C 0.230 176.638 176.600 -0.320 0.000 1.061 41 K CA 0.373 56.562 56.287 -0.163 0.000 0.980 41 K CB 0.454 32.849 32.500 -0.175 0.000 0.888 41 K HN 0.247 nan 8.250 nan 0.000 0.502 42 H N -0.725 118.359 119.070 0.023 0.000 2.824 42 H HA 0.466 5.022 4.556 0.000 0.000 0.345 42 H C -0.941 174.312 175.328 -0.126 0.000 1.252 42 H CA -0.801 55.238 56.048 -0.014 0.000 1.246 42 H CB 2.026 31.852 29.762 0.106 0.000 1.908 42 H HN -0.300 nan 8.280 nan 0.000 0.601 43 V N 1.240 121.102 119.914 -0.087 0.000 2.623 43 V HA 0.304 4.424 4.120 0.000 0.000 0.304 43 V C -0.287 175.609 176.094 -0.329 0.000 1.054 43 V CA -0.747 61.453 62.300 -0.166 0.000 0.882 43 V CB 2.621 34.391 31.823 -0.088 0.000 1.002 43 V HN 0.641 nan 8.190 nan 0.000 0.424 44 R N 3.467 123.800 120.500 -0.278 0.000 2.711 44 R HA 0.903 5.243 4.340 0.000 0.000 0.284 44 R C -0.918 175.311 176.300 -0.119 0.000 0.968 44 R CA -0.249 55.708 56.100 -0.238 0.000 0.924 44 R CB 2.058 32.237 30.300 -0.201 0.000 1.162 44 R HN 0.880 nan 8.270 nan 0.000 0.465 45 A N 3.798 126.569 122.820 -0.083 0.000 2.414 45 A HA 0.401 4.721 4.320 0.000 0.000 0.286 45 A C -1.445 176.115 177.584 -0.042 0.000 1.073 45 A CA -0.725 51.273 52.037 -0.063 0.000 0.727 45 A CB 1.623 20.579 19.000 -0.073 0.000 1.215 45 A HN 0.753 nan 8.150 nan 0.000 0.430 46 Q N 1.655 121.434 119.800 -0.034 0.000 2.365 46 Q HA 0.530 4.870 4.340 0.000 0.000 0.269 46 Q C -1.155 174.831 176.000 -0.023 0.000 1.061 46 Q CA -0.896 54.893 55.803 -0.023 0.000 0.816 46 Q CB 2.647 31.375 28.738 -0.017 0.000 1.325 46 Q HN 0.548 nan 8.270 nan 0.000 0.446 47 L N 3.242 124.454 121.223 -0.019 0.000 2.287 47 L HA 0.397 4.737 4.340 0.000 0.000 0.280 47 L C -0.845 176.017 176.870 -0.012 0.000 1.055 47 L CA -0.242 54.588 54.840 -0.017 0.000 0.863 47 L CB 0.929 42.978 42.059 -0.017 0.000 1.245 47 L HN 0.466 nan 8.230 nan 0.000 0.432 48 V N 2.668 122.575 119.914 -0.013 0.000 2.532 48 V HA 0.586 4.706 4.120 0.000 0.000 0.295 48 V C 0.460 176.550 176.094 -0.007 0.000 1.041 48 V CA -0.430 61.864 62.300 -0.010 0.000 0.926 48 V CB 1.992 33.807 31.823 -0.013 0.000 0.992 48 V HN 0.737 nan 8.190 nan 0.000 0.457 49 T N 3.159 117.710 114.554 -0.005 0.000 2.888 49 T HA 0.662 5.012 4.350 0.000 0.000 0.288 49 T C -1.053 173.647 174.700 -0.001 0.000 1.063 49 T CA -0.516 61.583 62.100 -0.003 0.000 1.010 49 T CB 1.442 70.309 68.868 -0.002 0.000 1.214 49 T HN 0.344 nan 8.240 nan 0.000 0.533 50 L N 1.771 122.995 121.223 0.001 0.000 2.375 50 L HA 0.764 5.104 4.340 0.000 0.000 0.271 50 L C 0.601 177.474 176.870 0.005 0.000 1.107 50 L CA 0.444 55.286 54.840 0.004 0.000 0.806 50 L CB 0.981 43.044 42.059 0.006 0.000 1.146 50 L HN 0.841 nan 8.230 nan 0.000 0.447 51 G N 2.838 111.642 108.800 0.006 0.000 2.660 51 G HA2 0.523 4.483 3.960 0.000 0.000 0.294 51 G HA3 0.523 4.483 3.960 0.000 0.000 0.294 51 G C -2.354 172.551 174.900 0.007 0.000 1.369 51 G CA -0.757 44.346 45.100 0.006 0.000 0.912 51 G HN 0.468 nan 8.290 nan 0.000 0.479 52 P HA -0.086 nan 4.420 nan 0.000 0.217 52 P C 1.000 178.304 177.300 0.007 0.000 1.148 52 P CA 1.162 64.265 63.100 0.006 0.000 0.828 52 P CB 0.326 32.029 31.700 0.004 0.000 0.783 53 N N -1.884 116.821 118.700 0.008 0.000 2.171 53 N HA 0.261 5.001 4.740 0.000 0.000 0.212 53 N C 0.769 176.286 175.510 0.012 0.000 1.184 53 N CA 0.561 53.617 53.050 0.009 0.000 0.888 53 N CB 1.719 40.211 38.487 0.007 0.000 1.038 53 N HN 0.142 nan 8.380 nan 0.000 0.517 54 G N 0.630 109.438 108.800 0.013 0.000 2.356 54 G HA2 -0.032 3.928 3.960 0.000 0.000 0.300 54 G HA3 -0.032 3.928 3.960 0.000 0.000 0.300 54 G C -2.041 172.866 174.900 0.010 0.000 1.331 54 G CA -0.844 44.265 45.100 0.015 0.000 0.905 54 G HN -0.086 nan 8.290 nan 0.000 0.587 55 D N 0.223 120.628 120.400 0.008 0.000 2.368 55 D HA 0.478 5.118 4.640 0.000 0.000 0.240 55 D C -0.363 175.938 176.300 0.001 0.000 1.169 55 D CA 0.517 54.519 54.000 0.003 0.000 0.906 55 D CB 0.754 41.552 40.800 -0.002 0.000 1.187 55 D HN 0.266 nan 8.370 nan 0.000 0.435 56 D N -0.059 120.341 120.400 -0.000 0.000 2.502 56 D HA 0.233 4.873 4.640 0.000 0.000 0.249 56 D C -0.740 175.559 176.300 -0.003 0.000 1.092 56 D CA -0.384 53.616 54.000 -0.001 0.000 0.839 56 D CB 1.485 42.285 40.800 0.000 0.000 1.264 56 D HN 0.059 nan 8.370 nan 0.000 0.511 57 T N 3.361 117.913 114.554 -0.002 0.000 2.727 57 T HA 0.140 4.490 4.350 0.000 0.000 0.298 57 T C 1.504 176.203 174.700 -0.003 0.000 0.942 57 T CA -0.410 61.688 62.100 -0.004 0.000 0.997 57 T CB 0.911 69.777 68.868 -0.003 0.000 0.917 57 T HN 0.100 nan 8.240 nan 0.000 0.487 58 L N 2.577 123.798 121.223 -0.004 0.000 2.162 58 L HA 0.426 4.766 4.340 0.000 0.000 0.205 58 L C 1.282 178.149 176.870 -0.004 0.000 1.086 58 L CA 0.960 55.798 54.840 -0.004 0.000 0.778 58 L CB -0.574 41.483 42.059 -0.005 0.000 0.928 58 L HN 0.737 nan 8.230 nan 0.000 0.446 59 A N -1.921 120.896 122.820 -0.006 0.000 2.569 59 A HA 0.845 5.165 4.320 0.000 0.000 0.290 59 A C -0.648 176.931 177.584 -0.008 0.000 1.136 59 A CA 0.243 52.276 52.037 -0.007 0.000 0.710 59 A CB 1.586 20.578 19.000 -0.013 0.000 1.303 59 A HN 0.084 nan 8.150 nan 0.000 0.413 60 S N -1.276 114.421 115.700 -0.005 0.000 2.643 60 S HA 0.901 5.371 4.470 0.000 0.000 0.266 60 S C -0.880 173.722 174.600 0.003 0.000 1.130 60 S CA -0.071 58.127 58.200 -0.003 0.000 0.817 60 S CB 0.832 64.037 63.200 0.008 0.000 1.107 60 S HN 2.652 nan 8.310 nan 0.000 0.471 61 A N 0.998 123.823 122.820 0.008 0.000 2.555 61 A HA 0.738 5.058 4.320 0.000 0.000 0.297 61 A C -1.631 175.981 177.584 0.047 0.000 1.060 61 A CA -0.488 51.562 52.037 0.022 0.000 0.710 61 A CB 1.250 20.236 19.000 -0.023 0.000 1.282 61 A HN 1.098 nan 8.150 nan 0.000 0.399 62 H N 1.650 120.705 119.070 -0.025 0.000 2.600 62 H HA 0.451 5.007 4.556 0.000 0.000 0.357 62 H C 1.283 176.604 175.328 -0.012 0.000 1.106 62 H CA 0.271 56.301 56.048 -0.030 0.000 1.193 62 H CB 2.397 32.123 29.762 -0.060 0.000 1.594 62 H HN 0.825 nan 8.280 nan 0.000 0.526 63 S N 2.307 118.060 115.700 0.088 0.000 2.420 63 S HA -0.247 4.223 4.470 0.000 0.000 0.237 63 S C 2.060 176.851 174.600 0.319 0.000 1.023 63 S CA 1.498 59.795 58.200 0.162 0.000 0.991 63 S CB -0.368 62.918 63.200 0.145 0.000 0.792 63 S HN 0.647 nan 8.310 nan 0.000 0.488 64 S N 3.543 119.516 115.700 0.455 0.000 2.348 64 S HA -0.220 4.250 4.470 0.000 0.000 0.221 64 S C 1.384 176.056 174.600 0.120 0.000 1.033 64 S CA 1.268 59.566 58.200 0.163 0.000 1.010 64 S CB -1.248 61.764 63.200 -0.312 0.000 0.891 64 S HN 0.803 nan 8.310 nan 0.000 0.442 65 D N 0.709 121.165 120.400 0.094 0.000 2.358 65 D HA 0.087 4.727 4.640 0.000 0.000 0.241 65 D C 1.381 177.792 176.300 0.185 0.000 1.094 65 D CA -0.014 54.045 54.000 0.099 0.000 0.907 65 D CB -0.184 40.663 40.800 0.079 0.000 0.893 65 D HN 0.364 nan 8.370 nan 0.000 0.528 66 L N 0.415 121.739 121.223 0.167 0.000 2.179 66 L HA 0.253 4.593 4.340 0.000 0.000 0.208 66 L C 2.248 179.287 176.870 0.282 0.000 1.096 66 L CA 1.094 56.023 54.840 0.149 0.000 0.779 66 L CB -0.769 41.211 42.059 -0.132 0.000 0.922 66 L HN 0.167 nan 8.230 nan 0.000 0.443 67 A N -1.032 121.955 122.820 0.277 0.000 2.019 67 A HA -0.245 4.075 4.320 0.000 0.000 0.219 67 A C 2.226 179.912 177.584 0.171 0.000 1.164 67 A CA 1.518 53.729 52.037 0.289 0.000 0.644 67 A CB -0.649 18.479 19.000 0.213 0.000 0.805 67 A HN 0.571 nan 8.150 nan 0.000 0.449 68 E N -1.452 118.788 120.200 0.067 0.000 2.331 68 E HA -0.194 4.156 4.350 0.000 0.000 0.199 68 E C 0.315 176.711 176.600 -0.341 0.000 1.008 68 E CA 0.974 57.273 56.400 -0.167 0.000 0.843 68 E CB -0.106 29.417 29.700 -0.295 0.000 0.761 68 E HN 0.823 nan 8.360 nan 0.000 0.507 69 Y N -1.035 119.332 120.300 0.112 0.000 2.584 69 Y HA 0.339 4.889 4.550 0.000 0.000 0.254 69 Y C 0.717 176.724 175.900 0.178 0.000 1.177 69 Y CA 0.161 58.330 58.100 0.115 0.000 1.216 69 Y CB 1.601 40.112 38.460 0.085 0.000 1.172 69 Y HN 0.075 nan 8.280 nan 0.000 0.529 70 G N 0.287 109.269 108.800 0.303 0.000 2.683 70 G HA2 -0.232 3.728 3.960 0.000 0.000 0.234 70 G HA3 -0.232 3.728 3.960 0.000 0.000 0.234 70 G C -0.755 174.468 174.900 0.539 0.000 1.135 70 G CA -0.633 44.672 45.100 0.340 0.000 0.975 70 G HN 0.387 nan 8.290 nan 0.000 0.511 71 W N 1.742 123.149 121.300 0.178 0.000 2.338 71 W HA 0.558 5.218 4.660 0.000 0.000 0.315 71 W C 0.237 176.736 176.519 -0.034 0.000 1.005 71 W CA -0.693 56.672 57.345 0.032 0.000 1.380 71 W CB 1.203 30.664 29.460 0.001 0.000 1.235 71 W HN 0.399 nan 8.180 nan 0.000 0.409 72 E N 3.267 123.254 120.200 -0.354 0.000 2.463 72 E HA 0.183 4.533 4.350 0.000 0.000 0.193 72 E C 0.671 176.747 176.600 -0.872 0.000 1.041 72 E CA 0.049 56.289 56.400 -0.265 0.000 0.879 72 E CB 0.494 30.322 29.700 0.213 0.000 0.997 72 E HN 0.368 nan 8.360 nan 0.000 0.478 73 A N 1.286 123.122 122.820 -1.640 0.000 2.239 73 A HA 0.548 4.868 4.320 0.000 0.000 0.303 73 A C -2.318 174.773 177.584 -0.822 0.000 1.114 73 A CA -1.280 49.709 52.037 -1.746 0.000 0.871 73 A CB 0.160 17.952 19.000 -2.014 0.000 1.201 73 A HN 0.005 nan 8.150 nan 0.000 0.506 74 P HA 0.209 nan 4.420 nan 0.000 0.280 74 P C 0.504 177.826 177.300 0.037 0.000 1.278 74 P CA 0.748 63.676 63.100 -0.285 0.000 0.787 74 P CB 0.359 31.867 31.700 -0.318 0.000 1.163 75 T N -5.884 108.653 114.554 -0.027 0.000 3.209 75 T HA 0.331 4.681 4.350 0.000 0.000 0.295 75 T C 0.916 175.594 174.700 -0.036 0.000 0.977 75 T CA -0.033 62.086 62.100 0.031 0.000 0.922 75 T CB -0.568 68.295 68.868 -0.009 0.000 1.152 75 T HN 0.428 nan 8.240 nan 0.000 0.527 76 G N 1.999 110.775 108.800 -0.041 0.000 3.899 76 G HA2 0.415 4.375 3.960 0.000 0.000 0.293 76 G HA3 0.415 4.375 3.960 0.000 0.000 0.293 76 G C -0.159 174.757 174.900 0.027 0.000 1.054 76 G CA -0.712 44.372 45.100 -0.026 0.000 0.846 76 G HN 0.602 nan 8.290 nan 0.000 0.525 77 N N -1.266 117.477 118.700 0.071 0.000 2.815 77 N HA 0.446 5.187 4.740 0.000 0.000 0.315 77 N C 1.389 176.970 175.510 0.118 0.000 1.320 77 N CA -1.054 52.063 53.050 0.113 0.000 0.846 77 N CB 0.642 39.218 38.487 0.147 0.000 1.344 77 N HN -0.266 nan 8.380 nan 0.000 0.593 78 M N -0.832 118.857 119.600 0.147 0.000 2.065 78 M HA -0.026 4.454 4.480 0.000 0.000 0.259 78 M C -0.857 175.502 176.300 0.097 0.000 1.069 78 M CA 1.886 57.247 55.300 0.102 0.000 1.110 78 M CB -2.374 30.268 32.600 0.071 0.000 1.328 78 M HN 0.465 nan 8.290 nan 0.000 0.405 79 P HA -0.088 nan 4.420 nan 0.000 0.217 79 P C 1.909 179.336 177.300 0.212 0.000 1.150 79 P CA 1.476 64.666 63.100 0.151 0.000 0.832 79 P CB -0.077 31.798 31.700 0.293 0.000 0.787 80 S N -0.745 115.034 115.700 0.131 0.000 2.348 80 S HA -0.189 4.281 4.470 0.000 0.000 0.221 80 S C 1.992 176.572 174.600 -0.033 0.000 1.033 80 S CA 1.534 59.700 58.200 -0.056 0.000 1.010 80 S CB -1.148 62.092 63.200 0.066 0.000 0.891 80 S HN 0.065 nan 8.310 nan 0.000 0.442 81 A N 0.480 123.326 122.820 0.044 0.000 1.873 81 A HA -0.136 4.184 4.320 0.000 0.000 0.218 81 A C 2.053 179.678 177.584 0.070 0.000 1.193 81 A CA 2.006 54.064 52.037 0.034 0.000 0.629 81 A CB -1.525 17.502 19.000 0.045 0.000 0.826 81 A HN 0.802 nan 8.150 nan 0.000 0.447 82 Y N 0.496 120.826 120.300 0.051 0.000 2.053 82 Y HA -0.251 4.299 4.550 0.000 0.000 0.277 82 Y C 2.057 177.997 175.900 0.067 0.000 1.159 82 Y CA 2.189 60.358 58.100 0.115 0.000 1.125 82 Y CB -0.405 38.209 38.460 0.257 0.000 0.969 82 Y HN 0.227 nan 8.280 nan 0.000 0.492 83 L N -0.520 120.878 121.223 0.291 0.000 2.042 83 L HA -0.290 4.050 4.340 0.000 0.000 0.210 83 L C 2.402 179.182 176.870 -0.151 0.000 1.076 83 L CA 1.993 56.846 54.840 0.021 0.000 0.749 83 L CB -1.019 40.938 42.059 -0.169 0.000 0.893 83 L HN 0.274 nan 8.230 nan 0.000 0.432 84 T N -0.465 114.004 114.554 -0.141 0.000 2.788 84 T HA -0.142 4.208 4.350 0.000 0.000 0.268 84 T C 1.833 176.450 174.700 -0.139 0.000 1.044 84 T CA 1.335 63.356 62.100 -0.132 0.000 1.139 84 T CB -0.570 68.234 68.868 -0.106 0.000 0.867 84 T HN 0.592 nan 8.240 nan 0.000 0.454 85 G N 1.491 110.192 108.800 -0.164 0.000 2.421 85 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 85 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 85 G C 1.512 176.278 174.900 -0.222 0.000 1.171 85 G CA 0.759 45.748 45.100 -0.184 0.000 0.775 85 G HN 0.431 nan 8.290 nan 0.000 0.543 86 L N 0.198 121.232 121.223 -0.314 0.000 2.083 86 L HA 0.066 4.406 4.340 0.000 0.000 0.209 86 L C 2.480 179.239 176.870 -0.186 0.000 1.083 86 L CA 1.548 56.224 54.840 -0.275 0.000 0.752 86 L CB -0.641 41.243 42.059 -0.292 0.000 0.899 86 L HN 0.192 nan 8.230 nan 0.000 0.433 87 L N 0.137 121.249 121.223 -0.185 0.000 1.976 87 L HA -0.065 4.275 4.340 0.000 0.000 0.209 87 L C 2.566 179.363 176.870 -0.122 0.000 1.071 87 L CA 2.232 56.966 54.840 -0.177 0.000 0.746 87 L CB -1.306 40.644 42.059 -0.183 0.000 0.890 87 L HN 0.280 nan 8.230 nan 0.000 0.432 88 A N -0.491 122.267 122.820 -0.103 0.000 1.908 88 A HA -0.148 4.172 4.320 0.000 0.000 0.218 88 A C 2.339 179.879 177.584 -0.073 0.000 1.181 88 A CA 1.800 53.794 52.037 -0.073 0.000 0.627 88 A CB -1.699 17.260 19.000 -0.068 0.000 0.818 88 A HN 0.574 nan 8.150 nan 0.000 0.445 89 G N -0.427 108.317 108.800 -0.094 0.000 2.422 89 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 89 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 89 G C 1.550 176.409 174.900 -0.069 0.000 1.146 89 G CA 1.062 46.113 45.100 -0.083 0.000 0.769 89 G HN 0.449 nan 8.290 nan 0.000 0.547 90 L N -0.370 120.805 121.223 -0.080 0.000 2.044 90 L HA 0.015 4.355 4.340 0.000 0.000 0.205 90 L C 3.145 179.987 176.870 -0.047 0.000 1.075 90 L CA 0.904 55.704 54.840 -0.066 0.000 0.747 90 L CB -0.324 41.684 42.059 -0.086 0.000 0.903 90 L HN 0.109 nan 8.230 nan 0.000 0.435 91 R N 0.019 120.492 120.500 -0.046 0.000 2.127 91 R HA -0.147 4.193 4.340 0.000 0.000 0.238 91 R C 2.385 178.672 176.300 -0.021 0.000 1.134 91 R CA 1.208 57.293 56.100 -0.025 0.000 0.975 91 R CB -0.532 29.757 30.300 -0.017 0.000 0.865 91 R HN 0.372 nan 8.270 nan 0.000 0.447 92 A N 1.136 123.939 122.820 -0.028 0.000 1.877 92 A HA -0.187 4.133 4.320 0.000 0.000 0.216 92 A C 2.086 179.658 177.584 -0.019 0.000 1.186 92 A CA 1.050 53.073 52.037 -0.023 0.000 0.620 92 A CB -0.323 18.660 19.000 -0.028 0.000 0.822 92 A HN 0.186 nan 8.150 nan 0.000 0.443 93 Q N -0.454 119.332 119.800 -0.023 0.000 2.077 93 Q HA -0.204 4.136 4.340 0.000 0.000 0.206 93 Q C 1.998 177.990 176.000 -0.013 0.000 0.989 93 Q CA 1.597 57.388 55.803 -0.019 0.000 0.853 93 Q CB -0.398 28.327 28.738 -0.022 0.000 0.907 93 Q HN 0.645 nan 8.270 nan 0.000 0.418 94 E N 0.210 120.402 120.200 -0.012 0.000 2.077 94 E HA -0.113 4.237 4.350 0.000 0.000 0.193 94 E C 1.651 178.248 176.600 -0.004 0.000 0.989 94 E CA 1.079 57.475 56.400 -0.007 0.000 0.800 94 E CB -0.098 29.600 29.700 -0.004 0.000 0.746 94 E HN 0.307 nan 8.360 nan 0.000 0.452 95 A N -0.457 122.359 122.820 -0.006 0.000 2.239 95 A HA 0.155 4.475 4.320 0.000 0.000 0.209 95 A C 1.684 179.265 177.584 -0.004 0.000 1.171 95 A CA 1.406 53.440 52.037 -0.004 0.000 0.768 95 A CB -0.258 18.740 19.000 -0.004 0.000 0.790 95 A HN 0.339 nan 8.150 nan 0.000 0.478 96 G N -2.129 106.668 108.800 -0.005 0.000 2.213 96 G HA2 -0.208 3.752 3.960 0.000 0.000 0.226 96 G HA3 -0.208 3.752 3.960 0.000 0.000 0.226 96 G C 0.238 175.135 174.900 -0.005 0.000 0.992 96 G CA -0.005 45.093 45.100 -0.004 0.000 0.632 96 G HN 0.752 nan 8.290 nan 0.000 0.511 97 V N 1.315 121.225 119.914 -0.007 0.000 2.529 97 V HA 0.296 4.416 4.120 0.000 0.000 0.292 97 V C 1.232 177.321 176.094 -0.009 0.000 1.028 97 V CA 1.236 63.531 62.300 -0.008 0.000 1.074 97 V CB 1.333 33.150 31.823 -0.010 0.000 0.958 97 V HN 0.484 nan 8.190 nan 0.000 0.481 98 E N 2.792 122.988 120.200 -0.006 0.000 2.453 98 E HA 0.143 4.493 4.350 0.000 0.000 0.211 98 E C 0.227 176.825 176.600 -0.003 0.000 0.897 98 E CA 0.098 56.494 56.400 -0.005 0.000 1.063 98 E CB 0.936 30.634 29.700 -0.003 0.000 1.080 98 E HN 0.939 nan 8.360 nan 0.000 0.512 99 E N 0.091 120.291 120.200 -0.001 0.000 2.408 99 E HA 0.782 5.132 4.350 0.000 0.000 0.275 99 E C -1.165 175.437 176.600 0.004 0.000 0.935 99 E CA -1.152 55.251 56.400 0.004 0.000 0.775 99 E CB 2.492 32.196 29.700 0.007 0.000 1.277 99 E HN 0.004 nan 8.360 nan 0.000 0.455 100 A N 0.876 123.702 122.820 0.009 0.000 2.586 100 A HA 0.600 4.920 4.320 0.000 0.000 0.290 100 A C -1.588 176.007 177.584 0.019 0.000 1.086 100 A CA -0.724 51.318 52.037 0.009 0.000 0.665 100 A CB 1.661 20.662 19.000 0.001 0.000 1.279 100 A HN 0.355 nan 8.150 nan 0.000 0.423 101 V N 0.990 120.914 119.914 0.017 0.000 2.495 101 V HA 0.483 4.603 4.120 0.000 0.000 0.298 101 V C -0.286 175.824 176.094 0.027 0.000 1.031 101 V CA -0.575 61.741 62.300 0.026 0.000 0.871 101 V CB 1.438 33.274 31.823 0.021 0.000 0.988 101 V HN 0.900 nan 8.190 nan 0.000 0.432 102 L N 4.217 125.467 121.223 0.045 0.000 2.477 102 L HA 0.322 4.662 4.340 0.000 0.000 0.272 102 L C 0.018 176.905 176.870 0.029 0.000 1.157 102 L CA 0.816 55.683 54.840 0.045 0.000 0.889 102 L CB 0.278 42.392 42.059 0.092 0.000 1.158 102 L HN 0.753 nan 8.230 nan 0.000 0.473 103 D N 5.507 125.908 120.400 0.003 0.000 2.441 103 D HA 0.153 4.793 4.640 0.000 0.000 0.231 103 D C 0.685 176.965 176.300 -0.034 0.000 1.073 103 D CA -0.360 53.632 54.000 -0.013 0.000 0.850 103 D CB 0.903 41.690 40.800 -0.023 0.000 1.062 103 D HN 0.661 nan 8.370 nan 0.000 0.524 104 I N 1.158 121.703 120.570 -0.042 0.000 3.875 104 I HA 0.371 4.542 4.170 0.000 0.000 0.329 104 I C 1.129 177.202 176.117 -0.073 0.000 1.295 104 I CA -0.158 61.094 61.300 -0.080 0.000 1.129 104 I CB -0.015 37.907 38.000 -0.129 0.000 1.008 104 I HN 0.453 nan 8.210 nan 0.000 0.413 105 G N 2.905 111.670 108.800 -0.058 0.000 2.622 105 G HA2 -0.343 3.617 3.960 0.000 0.000 0.307 105 G HA3 -0.343 3.617 3.960 0.000 0.000 0.307 105 G C 0.338 175.208 174.900 -0.052 0.000 1.226 105 G CA 0.582 45.647 45.100 -0.059 0.000 0.997 105 G HN 0.385 nan 8.290 nan 0.000 0.551 106 L N 1.528 122.721 121.223 -0.049 0.000 2.629 106 L HA 0.252 4.592 4.340 0.000 0.000 0.230 106 L C 1.012 177.856 176.870 -0.043 0.000 1.151 106 L CA -0.218 54.599 54.840 -0.038 0.000 0.924 106 L CB -0.501 41.541 42.059 -0.029 0.000 1.137 106 L HN 0.331 nan 8.230 nan 0.000 0.457 107 N N -0.791 117.872 118.700 -0.061 0.000 2.424 107 N HA 0.161 4.901 4.740 0.000 0.000 0.257 107 N C -0.160 175.302 175.510 -0.079 0.000 1.250 107 N CA 0.042 53.045 53.050 -0.079 0.000 0.946 107 N CB 0.808 39.226 38.487 -0.115 0.000 1.175 107 N HN -0.080 nan 8.380 nan 0.000 0.477 108 S N 0.904 116.555 115.700 -0.081 0.000 2.554 108 S HA 0.312 4.782 4.470 0.000 0.000 0.278 108 S C -2.187 172.357 174.600 -0.094 0.000 1.242 108 S CA -0.976 57.189 58.200 -0.057 0.000 1.051 108 S CB 1.301 64.484 63.200 -0.029 0.000 0.986 108 S HN 0.417 nan 8.310 nan 0.000 0.502 109 P HA 0.145 nan 4.420 nan 0.000 0.246 109 P C -0.595 176.866 177.300 0.268 0.000 1.686 109 P CA -0.081 63.086 63.100 0.112 0.000 0.867 109 P CB -0.732 31.107 31.700 0.230 0.000 1.733 110 T N 2.322 116.947 114.554 0.117 0.000 2.870 110 T HA 0.160 4.510 4.350 0.000 0.000 0.300 110 T C -2.234 172.657 174.700 0.318 0.000 0.989 110 T CA -1.100 61.093 62.100 0.156 0.000 1.139 110 T CB -0.133 68.765 68.868 0.051 0.000 0.920 110 T HN 0.030 nan 8.240 nan 0.000 0.537 111 P HA 0.153 nan 4.420 nan 0.000 0.264 111 P C 1.067 178.478 177.300 0.184 0.000 1.183 111 P CA 0.846 64.066 63.100 0.199 0.000 0.763 111 P CB 0.240 31.981 31.700 0.070 0.000 0.807 112 G N 1.731 110.664 108.800 0.222 0.000 2.168 112 G HA2 -0.272 3.688 3.960 0.000 0.000 0.263 112 G HA3 -0.272 3.688 3.960 0.000 0.000 0.263 112 G C 0.594 175.570 174.900 0.127 0.000 0.977 112 G CA 0.310 45.496 45.100 0.144 0.000 0.659 112 G HN 0.563 nan 8.290 nan 0.000 0.533 113 S N -0.634 115.168 115.700 0.170 0.000 2.617 113 S HA 0.315 4.785 4.470 0.000 0.000 0.255 113 S C 1.618 176.218 174.600 0.000 0.000 1.318 113 S CA 0.459 58.667 58.200 0.014 0.000 0.978 113 S CB 0.766 63.901 63.200 -0.109 0.000 0.961 113 S HN 0.426 nan 8.310 nan 0.000 0.582 114 K N 0.536 120.906 120.400 -0.050 0.000 2.155 114 K HA -0.066 4.255 4.320 0.000 0.000 0.203 114 K C 2.017 178.584 176.600 -0.055 0.000 1.052 114 K CA 1.114 57.385 56.287 -0.026 0.000 0.948 114 K CB -0.455 32.028 32.500 -0.028 0.000 0.728 114 K HN 0.546 nan 8.250 nan 0.000 0.448 115 V N -1.426 118.386 119.914 -0.170 0.000 2.515 115 V HA -0.177 3.943 4.120 0.000 0.000 0.250 115 V C 1.851 177.870 176.094 -0.125 0.000 1.058 115 V CA 1.389 63.564 62.300 -0.208 0.000 1.064 115 V CB -0.915 30.706 31.823 -0.337 0.000 0.675 115 V HN 0.140 nan 8.190 nan 0.000 0.461 116 F N 1.126 121.085 119.950 0.014 0.000 2.325 116 F HA 0.203 4.731 4.527 0.000 0.000 0.299 116 F C 2.722 178.548 175.800 0.043 0.000 1.090 116 F CA 0.809 58.824 58.000 0.025 0.000 1.392 116 F CB -0.328 38.690 39.000 0.030 0.000 1.053 116 F HN 0.254 nan 8.300 nan 0.000 0.521 117 A N 0.771 123.721 122.820 0.217 0.000 1.898 117 A HA -0.126 4.194 4.320 0.000 0.000 0.216 117 A C 2.127 179.792 177.584 0.135 0.000 1.181 117 A CA 1.243 53.413 52.037 0.222 0.000 0.620 117 A CB -0.929 18.186 19.000 0.192 0.000 0.819 117 A HN 0.363 nan 8.150 nan 0.000 0.442 118 I N -0.469 120.131 120.570 0.050 0.000 2.208 118 I HA -0.321 3.849 4.170 0.000 0.000 0.245 118 I C 2.836 178.923 176.117 -0.049 0.000 1.097 118 I CA 1.901 63.181 61.300 -0.033 0.000 1.363 118 I CB -0.365 37.607 38.000 -0.046 0.000 1.051 118 I HN 0.562 nan 8.210 nan 0.000 0.413 119 Q N 1.069 120.883 119.800 0.024 0.000 2.084 119 Q HA -0.282 4.058 4.340 0.000 0.000 0.202 119 Q C 2.148 178.133 176.000 -0.025 0.000 0.978 119 Q CA 1.849 57.669 55.803 0.029 0.000 0.844 119 Q CB -0.066 28.754 28.738 0.136 0.000 0.898 119 Q HN 0.493 nan 8.270 nan 0.000 0.426 120 E N -0.846 119.365 120.200 0.018 0.000 2.110 120 E HA -0.167 4.183 4.350 0.000 0.000 0.193 120 E C 1.815 178.341 176.600 -0.122 0.000 0.988 120 E CA 1.130 57.532 56.400 0.005 0.000 0.804 120 E CB -0.282 29.540 29.700 0.203 0.000 0.745 120 E HN 0.532 nan 8.360 nan 0.000 0.458 121 G N 0.719 109.301 108.800 -0.363 0.000 2.421 121 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 121 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 121 G C 1.665 176.355 174.900 -0.351 0.000 1.171 121 G CA 0.940 45.599 45.100 -0.735 0.000 0.775 121 G HN 0.411 nan 8.290 nan 0.000 0.543 122 A N 0.714 123.400 122.820 -0.224 0.000 1.933 122 A HA 0.025 4.345 4.320 0.000 0.000 0.218 122 A C 2.410 179.926 177.584 -0.113 0.000 1.175 122 A CA 1.347 53.299 52.037 -0.142 0.000 0.628 122 A CB -0.362 18.580 19.000 -0.096 0.000 0.814 122 A HN 0.395 nan 8.150 nan 0.000 0.444 123 I N -0.289 120.210 120.570 -0.118 0.000 2.226 123 I HA -0.239 3.931 4.170 0.000 0.000 0.245 123 I C 1.829 177.888 176.117 -0.096 0.000 1.100 123 I CA 1.603 62.837 61.300 -0.111 0.000 1.374 123 I CB -0.496 37.389 38.000 -0.192 0.000 1.057 123 I HN 0.209 nan 8.210 nan 0.000 0.413 124 D N 1.091 121.430 120.400 -0.101 0.000 2.178 124 D HA -0.117 4.523 4.640 0.000 0.000 0.201 124 D C 2.108 178.375 176.300 -0.055 0.000 0.980 124 D CA 1.242 55.207 54.000 -0.059 0.000 0.842 124 D CB -0.110 40.694 40.800 0.007 0.000 0.948 124 D HN 0.321 nan 8.370 nan 0.000 0.472 125 A N -0.585 122.186 122.820 -0.082 0.000 2.216 125 A HA 0.333 4.653 4.320 0.000 0.000 0.214 125 A C 1.798 179.351 177.584 -0.051 0.000 1.160 125 A CA 1.348 53.343 52.037 -0.072 0.000 0.725 125 A CB -0.280 18.664 19.000 -0.094 0.000 0.784 125 A HN 0.298 nan 8.150 nan 0.000 0.472 126 G N -2.623 106.149 108.800 -0.047 0.000 2.168 126 G HA2 -0.111 3.850 3.960 0.000 0.000 0.197 126 G HA3 -0.111 3.850 3.960 0.000 0.000 0.197 126 G C -0.165 174.719 174.900 -0.026 0.000 0.997 126 G CA 0.023 45.104 45.100 -0.032 0.000 0.658 126 G HN 0.381 nan 8.290 nan 0.000 0.513 127 L N 1.966 123.169 121.223 -0.033 0.000 2.350 127 L HA 0.525 4.865 4.340 0.000 0.000 0.275 127 L C -0.281 176.585 176.870 -0.006 0.000 1.099 127 L CA -0.594 54.233 54.840 -0.022 0.000 0.808 127 L CB 1.068 43.109 42.059 -0.030 0.000 1.149 127 L HN 0.088 nan 8.230 nan 0.000 0.442 128 D N 5.774 126.179 120.400 0.009 0.000 2.411 128 D HA 0.330 4.970 4.640 0.000 0.000 0.225 128 D C -0.427 175.900 176.300 0.046 0.000 1.156 128 D CA 0.259 54.279 54.000 0.033 0.000 0.874 128 D CB 0.685 41.500 40.800 0.025 0.000 1.034 128 D HN 0.284 nan 8.370 nan 0.000 0.502 129 I N 2.953 123.573 120.570 0.084 0.000 2.447 129 I HA 0.212 4.382 4.170 0.000 0.000 0.287 129 I C -2.362 173.863 176.117 0.180 0.000 1.023 129 I CA -2.309 59.049 61.300 0.097 0.000 1.083 129 I CB 2.343 40.384 38.000 0.069 0.000 1.245 129 I HN -0.129 nan 8.210 nan 0.000 0.434 130 P HA 0.011 nan 4.420 nan 0.000 0.258 130 P C -0.968 176.380 177.300 0.081 0.000 1.187 130 P CA 0.666 63.788 63.100 0.036 0.000 0.767 130 P CB 0.050 31.756 31.700 0.012 0.000 0.770 131 H N 1.831 120.893 119.070 -0.014 0.000 2.960 131 H HA 0.517 5.073 4.556 0.000 0.000 0.303 131 H C -1.316 173.977 175.328 -0.059 0.000 1.412 131 H CA -1.014 55.016 56.048 -0.030 0.000 1.227 131 H CB 1.691 31.440 29.762 -0.023 0.000 1.912 131 H HN 0.234 nan 8.280 nan 0.000 0.583 132 N N 0.424 119.144 118.700 0.034 0.000 2.594 132 N HA 0.029 4.769 4.740 0.000 0.000 0.280 132 N C -0.419 175.087 175.510 -0.006 0.000 1.156 132 N CA -0.346 52.671 53.050 -0.055 0.000 0.831 132 N CB 1.553 39.970 38.487 -0.117 0.000 1.379 132 N HN 0.494 nan 8.380 nan 0.000 0.536 133 D N 1.630 122.081 120.400 0.085 0.000 2.172 133 D HA -0.223 4.417 4.640 0.000 0.000 0.196 133 D C 0.627 176.915 176.300 -0.021 0.000 0.999 133 D CA 1.769 55.801 54.000 0.054 0.000 0.856 133 D CB 0.139 40.977 40.800 0.063 0.000 0.934 133 D HN 0.738 nan 8.370 nan 0.000 0.453 134 D N -0.190 120.182 120.400 -0.046 0.000 2.336 134 D HA -0.034 4.606 4.640 0.000 0.000 0.229 134 D C 1.380 177.622 176.300 -0.095 0.000 1.061 134 D CA -0.004 53.963 54.000 -0.054 0.000 0.875 134 D CB 0.332 41.108 40.800 -0.040 0.000 0.904 134 D HN 0.044 nan 8.370 nan 0.000 0.525 135 V N -0.095 119.711 119.914 -0.180 0.000 3.643 135 V HA 0.240 4.361 4.120 0.000 0.000 0.280 135 V C 0.263 176.167 176.094 -0.317 0.000 1.351 135 V CA -0.108 62.002 62.300 -0.317 0.000 1.073 135 V CB -0.048 31.421 31.823 -0.589 0.000 0.863 135 V HN 0.197 nan 8.190 nan 0.000 0.436 136 L N 1.303 122.425 121.223 -0.168 0.000 2.375 136 L HA 0.630 4.970 4.340 0.000 0.000 0.271 136 L C 0.716 177.611 176.870 0.042 0.000 1.107 136 L CA -0.074 54.756 54.840 -0.017 0.000 0.806 136 L CB 0.982 43.055 42.059 0.022 0.000 1.146 136 L HN 0.183 nan 8.230 nan 0.000 0.447 137 A N 1.839 124.714 122.820 0.093 0.000 2.425 137 A HA 0.143 4.463 4.320 0.000 0.000 0.242 137 A C -0.089 177.545 177.584 0.084 0.000 1.077 137 A CA -0.524 51.550 52.037 0.061 0.000 0.781 137 A CB 0.095 19.114 19.000 0.031 0.000 1.020 137 A HN 0.831 nan 8.150 nan 0.000 0.494 138 D N 1.143 121.580 120.400 0.061 0.000 2.382 138 D HA -0.113 4.527 4.640 0.000 0.000 0.245 138 D C 1.103 177.503 176.300 0.166 0.000 1.120 138 D CA -0.487 53.577 54.000 0.107 0.000 0.890 138 D CB 0.421 41.263 40.800 0.071 0.000 1.201 138 D HN 0.813 nan 8.370 nan 0.000 0.433 139 W N 2.170 123.445 121.300 -0.043 0.000 2.231 139 W HA -0.353 4.307 4.660 0.000 0.000 0.323 139 W C 1.574 178.029 176.519 -0.107 0.000 1.306 139 W CA 1.060 58.365 57.345 -0.067 0.000 1.323 139 W CB 0.181 29.624 29.460 -0.029 0.000 1.120 139 W HN 0.499 nan 8.180 nan 0.000 0.503 140 Q N -0.263 119.492 119.800 -0.074 0.000 2.079 140 Q HA -0.205 4.135 4.340 0.000 0.000 0.200 140 Q C 2.167 178.036 176.000 -0.219 0.000 0.974 140 Q CA 1.668 57.348 55.803 -0.206 0.000 0.840 140 Q CB -0.828 27.869 28.738 -0.068 0.000 0.898 140 Q HN 0.462 nan 8.270 nan 0.000 0.430 141 R N 0.193 120.612 120.500 -0.135 0.000 2.148 141 R HA -0.075 4.265 4.340 0.000 0.000 0.227 141 R C 1.811 177.987 176.300 -0.207 0.000 1.103 141 R CA 1.466 57.486 56.100 -0.133 0.000 0.983 141 R CB 0.093 30.271 30.300 -0.205 0.000 0.874 141 R HN 0.174 nan 8.270 nan 0.000 0.451 142 T N 0.269 114.643 114.554 -0.299 0.000 2.821 142 T HA -0.059 4.291 4.350 0.000 0.000 0.267 142 T C 1.729 175.878 174.700 -0.918 0.000 1.046 142 T CA 1.047 62.892 62.100 -0.425 0.000 1.139 142 T CB -0.127 68.541 68.868 -0.333 0.000 0.871 142 T HN 0.326 nan 8.240 nan 0.000 0.454 143 R N 0.334 120.151 120.500 -1.139 0.000 2.115 143 R HA 0.063 4.403 4.340 0.000 0.000 0.230 143 R C 1.723 177.654 176.300 -0.615 0.000 1.111 143 R CA 0.999 56.280 56.100 -1.366 0.000 0.976 143 R CB -0.093 29.695 30.300 -0.853 0.000 0.870 143 R HN 0.535 nan 8.270 nan 0.000 0.445 144 G N -1.441 107.196 108.800 -0.273 0.000 2.141 144 G HA2 -0.197 3.763 3.960 0.000 0.000 0.164 144 G HA3 -0.197 3.763 3.960 0.000 0.000 0.164 144 G C 0.625 175.481 174.900 -0.073 0.000 1.009 144 G CA 0.102 45.169 45.100 -0.055 0.000 0.677 144 G HN 0.392 nan 8.290 nan 0.000 0.508 145 A N 0.634 123.437 122.820 -0.028 0.000 2.015 145 A HA 0.068 4.388 4.320 0.000 0.000 0.219 145 A C 2.023 179.612 177.584 0.008 0.000 1.163 145 A CA 2.120 54.141 52.037 -0.028 0.000 0.646 145 A CB -0.689 18.288 19.000 -0.038 0.000 0.806 145 A HN 1.197 nan 8.150 nan 0.000 0.448 146 H N -0.926 118.110 119.070 -0.058 0.000 2.457 146 H HA 0.024 4.580 4.556 0.000 0.000 0.294 146 H C 1.820 177.148 175.328 0.000 0.000 1.064 146 H CA 1.351 57.377 56.048 -0.036 0.000 1.330 146 H CB -0.620 29.109 29.762 -0.055 0.000 1.395 146 H HN 0.505 nan 8.280 nan 0.000 0.541 147 I N 0.636 120.877 120.570 -0.549 0.000 2.703 147 I HA 0.013 4.183 4.170 0.000 0.000 0.259 147 I C 2.470 178.515 176.117 -0.121 0.000 1.151 147 I CA 0.824 61.931 61.300 -0.321 0.000 1.470 147 I CB -0.297 37.473 38.000 -0.383 0.000 1.112 147 I HN 0.266 nan 8.210 nan 0.000 0.437 148 A N 0.594 123.342 122.820 -0.120 0.000 1.898 148 A HA -0.208 4.112 4.320 0.000 0.000 0.216 148 A C 2.059 179.614 177.584 -0.049 0.000 1.181 148 A CA 1.600 53.585 52.037 -0.087 0.000 0.620 148 A CB -0.572 18.389 19.000 -0.064 0.000 0.819 148 A HN 0.532 nan 8.150 nan 0.000 0.442 149 E N -1.863 118.330 120.200 -0.012 0.000 2.347 149 E HA -0.149 4.201 4.350 0.000 0.000 0.196 149 E C 1.641 178.287 176.600 0.077 0.000 1.008 149 E CA 0.870 57.282 56.400 0.021 0.000 0.852 149 E CB -0.171 29.549 29.700 0.033 0.000 0.783 149 E HN 0.771 nan 8.360 nan 0.000 0.505 150 Y N 1.652 121.903 120.300 -0.081 0.000 2.286 150 Y HA -0.101 4.449 4.550 0.000 0.000 0.293 150 Y C 1.804 177.654 175.900 -0.083 0.000 1.124 150 Y CA 0.967 59.024 58.100 -0.071 0.000 1.178 150 Y CB 0.060 38.471 38.460 -0.083 0.000 1.010 150 Y HN -0.056 nan 8.280 nan 0.000 0.536 151 D N -0.184 120.137 120.400 -0.133 0.000 2.312 151 D HA -0.157 4.484 4.640 0.000 0.000 0.211 151 D C 1.549 177.751 176.300 -0.162 0.000 0.964 151 D CA 0.736 54.597 54.000 -0.230 0.000 0.877 151 D CB 0.219 40.884 40.800 -0.224 0.000 0.924 151 D HN 0.393 nan 8.370 nan 0.000 0.515 152 E N 0.722 120.863 120.200 -0.098 0.000 2.106 152 E HA -0.103 4.247 4.350 0.000 0.000 0.192 152 E C 0.728 177.284 176.600 -0.074 0.000 0.984 152 E CA 0.818 57.177 56.400 -0.069 0.000 0.806 152 E CB -0.117 29.563 29.700 -0.033 0.000 0.750 152 E HN 0.294 nan 8.360 nan 0.000 0.458 153 Q N 0.634 120.383 119.800 -0.084 0.000 3.179 153 Q HA 0.068 4.408 4.340 0.000 0.000 0.328 153 Q C 0.347 176.257 176.000 -0.150 0.000 1.336 153 Q CA -0.525 55.228 55.803 -0.085 0.000 0.939 153 Q CB 0.179 28.890 28.738 -0.045 0.000 1.658 153 Q HN 0.202 nan 8.270 nan 0.000 0.486 154 L N 0.870 122.016 121.223 -0.128 0.000 2.008 154 L HA -0.157 4.183 4.340 0.000 0.000 0.236 154 L C 1.538 178.345 176.870 -0.106 0.000 1.082 154 L CA 2.267 57.028 54.840 -0.133 0.000 1.932 154 L CB -0.237 41.760 42.059 -0.103 0.000 1.627 154 L HN 0.696 nan 8.230 nan 0.000 0.843 155 E N -1.932 118.222 120.200 -0.076 0.000 4.851 155 E HA -0.255 4.095 4.350 0.000 0.000 0.236 155 E C -0.380 176.186 176.600 -0.056 0.000 0.875 155 E CA 1.385 57.751 56.400 -0.057 0.000 1.939 155 E CB -0.849 28.821 29.700 -0.051 0.000 1.780 155 E HN 0.699 nan 8.360 nan 0.000 0.453 156 E N 0.248 120.404 120.200 -0.074 0.000 2.321 156 E HA 0.385 4.735 4.350 0.000 0.000 0.278 156 E C -2.788 173.761 176.600 -0.084 0.000 0.902 156 E CA -1.953 54.408 56.400 -0.064 0.000 0.758 156 E CB 2.168 31.834 29.700 -0.056 0.000 1.213 156 E HN -0.056 nan 8.360 nan 0.000 0.426 157 P HA -0.033 nan 4.420 nan 0.000 0.268 157 P C 0.166 177.431 177.300 -0.059 0.000 1.204 157 P CA -0.197 62.867 63.100 -0.060 0.000 0.768 157 P CB 0.604 32.293 31.700 -0.018 0.000 0.842 158 L N 4.402 125.558 121.223 -0.111 0.000 2.044 158 L HA 0.013 4.353 4.340 0.000 0.000 0.205 158 L C 0.321 177.271 176.870 0.134 0.000 1.075 158 L CA 1.734 56.518 54.840 -0.093 0.000 0.747 158 L CB -0.754 41.149 42.059 -0.260 0.000 0.903 158 L HN 0.233 nan 8.230 nan 0.000 0.435 159 Y N -0.153 120.144 120.300 -0.003 0.000 2.313 159 Y HA 0.244 4.794 4.550 0.000 0.000 0.332 159 Y C 1.651 177.558 175.900 0.011 0.000 1.071 159 Y CA -0.565 57.546 58.100 0.018 0.000 1.169 159 Y CB 1.111 39.609 38.460 0.063 0.000 1.192 159 Y HN 0.073 nan 8.280 nan 0.000 0.487 160 S N 2.861 118.651 115.700 0.149 0.000 2.326 160 S HA 0.035 4.505 4.470 0.000 0.000 0.211 160 S C 1.126 175.765 174.600 0.065 0.000 1.031 160 S CA 0.721 58.965 58.200 0.074 0.000 0.985 160 S CB -0.657 62.563 63.200 0.034 0.000 0.961 160 S HN 0.932 nan 8.310 nan 0.000 0.436 161 G N 1.008 109.829 108.800 0.035 0.000 2.491 161 G HA2 0.199 4.160 3.960 0.000 0.000 0.238 161 G HA3 0.199 4.160 3.960 0.000 0.000 0.238 161 G C -0.746 174.205 174.900 0.085 0.000 1.277 161 G CA -0.261 44.859 45.100 0.033 0.000 0.851 161 G HN 0.559 nan 8.290 nan 0.000 0.573 162 D N 1.106 121.554 120.400 0.079 0.000 2.383 162 D HA 0.154 4.794 4.640 0.000 0.000 0.245 162 D C 0.702 177.094 176.300 0.154 0.000 1.263 162 D CA -0.348 53.712 54.000 0.099 0.000 0.936 162 D CB 0.090 40.919 40.800 0.049 0.000 1.053 162 D HN 0.189 nan 8.370 nan 0.000 0.507 163 F N 3.327 123.306 119.950 0.049 0.000 2.274 163 F HA 0.178 4.706 4.527 0.000 0.000 0.288 163 F C -0.286 175.548 175.800 0.057 0.000 1.069 163 F CA 0.483 58.508 58.000 0.042 0.000 1.343 163 F CB 0.231 39.281 39.000 0.082 0.000 1.089 163 F HN 0.395 nan 8.300 nan 0.000 0.517 164 D N -1.731 118.638 120.400 -0.052 0.000 2.993 164 D HA 0.266 4.906 4.640 0.000 0.000 0.284 164 D C 0.066 176.325 176.300 -0.068 0.000 1.172 164 D CA -0.009 53.882 54.000 -0.181 0.000 0.729 164 D CB 0.264 40.804 40.800 -0.433 0.000 1.270 164 D HN 0.139 nan 8.370 nan 0.000 0.436 165 A N 0.248 123.011 122.820 -0.095 0.000 1.844 165 A HA 0.475 4.795 4.320 0.000 0.000 0.212 165 A C 2.022 179.532 177.584 -0.123 0.000 1.221 165 A CA 2.133 54.120 52.037 -0.084 0.000 0.607 165 A CB -1.104 17.852 19.000 -0.073 0.000 0.878 165 A HN 1.044 nan 8.150 nan 0.000 0.451 166 A N -1.080 121.665 122.820 -0.126 0.000 2.208 166 A HA 0.329 4.650 4.320 0.000 0.000 0.209 166 A C -0.051 177.449 177.584 -0.140 0.000 1.161 166 A CA 0.703 52.663 52.037 -0.127 0.000 0.782 166 A CB -0.392 18.549 19.000 -0.098 0.000 0.816 166 A HN 0.553 nan 8.150 nan 0.000 0.477 167 D N -2.331 117.977 120.400 -0.153 0.000 10.806 167 D HA -0.135 4.506 4.640 0.000 0.000 0.351 167 D C -0.801 175.473 176.300 -0.042 0.000 3.130 167 D CA 1.034 54.983 54.000 -0.085 0.000 2.646 167 D CB -0.595 40.128 40.800 -0.128 0.000 1.204 167 D HN 0.271 nan 8.370 nan 0.000 0.941 168 L N 1.343 122.615 121.223 0.082 0.000 2.442 168 L HA 0.298 4.638 4.340 0.000 0.000 0.261 168 L C -1.776 175.218 176.870 0.206 0.000 1.000 168 L CA -1.591 53.307 54.840 0.097 0.000 0.882 168 L CB 2.049 44.127 42.059 0.033 0.000 1.207 168 L HN 0.114 nan 8.230 nan 0.000 0.443 169 P HA -0.034 nan 4.420 nan 0.000 0.237 169 P C 0.775 178.209 177.300 0.223 0.000 1.178 169 P CA 0.630 63.815 63.100 0.143 0.000 0.766 169 P CB 0.445 32.154 31.700 0.015 0.000 0.876 170 E N -2.061 118.247 120.200 0.180 0.000 2.274 170 E HA -0.162 4.188 4.350 0.000 0.000 0.194 170 E C 1.718 178.462 176.600 0.239 0.000 0.996 170 E CA 0.741 57.241 56.400 0.165 0.000 0.840 170 E CB -0.763 28.986 29.700 0.081 0.000 0.772 170 E HN 0.478 nan 8.360 nan 0.000 0.491 171 H N -1.283 117.910 119.070 0.205 0.000 2.423 171 H HA -0.109 4.447 4.556 0.000 0.000 0.297 171 H C 1.699 177.273 175.328 0.410 0.000 1.075 171 H CA 1.019 57.214 56.048 0.244 0.000 1.342 171 H CB 0.049 29.933 29.762 0.205 0.000 1.395 171 H HN 0.244 nan 8.280 nan 0.000 0.530 172 F N 1.490 121.723 119.950 0.471 0.000 2.075 172 F HA -0.158 4.369 4.527 0.000 0.000 0.297 172 F C 1.612 177.556 175.800 0.241 0.000 1.113 172 F CA 2.027 60.266 58.000 0.399 0.000 1.218 172 F CB -0.358 38.748 39.000 0.177 0.000 0.984 172 F HN 0.165 nan 8.300 nan 0.000 0.472 173 D N 0.163 120.682 120.400 0.197 0.000 2.149 173 D HA -0.195 4.445 4.640 0.000 0.000 0.198 173 D C 2.071 178.390 176.300 0.032 0.000 0.990 173 D CA 1.812 55.847 54.000 0.058 0.000 0.839 173 D CB -0.232 40.657 40.800 0.149 0.000 0.948 173 D HN 0.502 nan 8.370 nan 0.000 0.460 174 E N -0.210 120.058 120.200 0.113 0.000 2.051 174 E HA -0.149 4.201 4.350 0.000 0.000 0.192 174 E C 1.922 178.592 176.600 0.117 0.000 0.991 174 E CA 0.439 56.902 56.400 0.104 0.000 0.799 174 E CB -0.057 29.697 29.700 0.089 0.000 0.748 174 E HN 0.166 nan 8.360 nan 0.000 0.449 175 L N 1.542 122.880 121.223 0.191 0.000 2.027 175 L HA -0.138 4.202 4.340 0.000 0.000 0.206 175 L C 2.407 179.257 176.870 -0.034 0.000 1.074 175 L CA 1.718 56.646 54.840 0.147 0.000 0.745 175 L CB -0.485 41.723 42.059 0.247 0.000 0.898 175 L HN -0.058 nan 8.230 nan 0.000 0.433 176 R N -0.369 120.017 120.500 -0.190 0.000 2.096 176 R HA -0.275 4.065 4.340 0.000 0.000 0.240 176 R C 2.233 178.499 176.300 -0.057 0.000 1.139 176 R CA 1.957 57.948 56.100 -0.182 0.000 0.952 176 R CB -0.353 29.741 30.300 -0.345 0.000 0.854 176 R HN 0.544 nan 8.270 nan 0.000 0.436 177 E N -0.075 120.107 120.200 -0.029 0.000 2.085 177 E HA -0.158 4.192 4.350 0.000 0.000 0.194 177 E C 1.626 178.236 176.600 0.016 0.000 0.994 177 E CA 2.475 58.882 56.400 0.012 0.000 0.801 177 E CB -0.322 29.396 29.700 0.030 0.000 0.743 177 E HN 0.348 nan 8.360 nan 0.000 0.453 178 T N 0.772 115.341 114.554 0.024 0.000 2.777 178 T HA -0.070 4.280 4.350 0.000 0.000 0.266 178 T C 1.776 176.475 174.700 -0.001 0.000 1.040 178 T CA 1.373 63.497 62.100 0.039 0.000 1.141 178 T CB -0.190 68.732 68.868 0.090 0.000 0.868 178 T HN 0.136 nan 8.240 nan 0.000 0.444 179 L N 0.155 121.346 121.223 -0.054 0.000 2.072 179 L HA 0.009 4.349 4.340 0.000 0.000 0.205 179 L C 2.221 179.053 176.870 -0.064 0.000 1.079 179 L CA 0.704 55.477 54.840 -0.111 0.000 0.752 179 L CB -0.585 41.380 42.059 -0.158 0.000 0.906 179 L HN 0.202 nan 8.230 nan 0.000 0.436 180 L N -0.041 121.163 121.223 -0.032 0.000 2.353 180 L HA -0.113 4.227 4.340 0.000 0.000 0.220 180 L C 0.786 177.653 176.870 -0.007 0.000 1.133 180 L CA 0.947 55.779 54.840 -0.014 0.000 0.798 180 L CB -0.974 41.088 42.059 0.006 0.000 0.922 180 L HN 0.198 nan 8.230 nan 0.000 0.445 181 D N -0.822 119.578 120.400 -0.001 0.000 2.458 181 D HA 0.101 4.741 4.640 0.000 0.000 0.243 181 D C 1.626 177.931 176.300 0.007 0.000 1.146 181 D CA 0.732 54.737 54.000 0.010 0.000 0.877 181 D CB 1.206 42.019 40.800 0.022 0.000 1.176 181 D HN 0.119 nan 8.370 nan 0.000 0.461 182 G N 3.672 112.478 108.800 0.009 0.000 2.462 182 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 182 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 182 G C 0.935 175.844 174.900 0.015 0.000 1.121 182 G CA 0.707 45.812 45.100 0.009 0.000 0.758 182 G HN 0.607 nan 8.290 nan 0.000 0.559 183 D N -0.084 120.330 120.400 0.023 0.000 1.865 183 D HA -0.030 4.610 4.640 0.000 0.000 0.279 183 D C 1.250 177.577 176.300 0.045 0.000 1.015 183 D CA 0.501 54.521 54.000 0.033 0.000 0.925 183 D CB -0.218 40.605 40.800 0.038 0.000 1.252 183 D HN 0.183 nan 8.370 nan 0.000 0.480 184 I N 1.485 122.096 120.570 0.068 0.000 4.558 184 I HA -0.288 3.882 4.170 0.000 0.000 0.126 184 I C -0.781 175.413 176.117 0.128 0.000 1.117 184 I CA 0.379 61.748 61.300 0.116 0.000 2.681 184 I CB 0.161 38.212 38.000 0.086 0.000 1.727 184 I HN 0.228 nan 8.210 nan 0.000 0.330 185 E N 8.444 128.744 120.200 0.167 0.000 1.858 185 E HA 0.274 4.624 4.350 0.000 0.000 0.267 185 E C 0.137 176.861 176.600 0.208 0.000 1.215 185 E CA -0.410 56.070 56.400 0.132 0.000 0.952 185 E CB 0.451 30.198 29.700 0.077 0.000 1.058 185 E HN 0.415 nan 8.360 nan 0.000 0.407 186 L N 0.000 121.312 121.223 0.148 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.927 54.840 0.145 0.000 0.813 186 L CB 0.000 42.091 42.059 0.054 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502