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 2xso_1_R DATA FIRST_RESID 8 DATA SEQUENCE FFKTFEWPSK AAGLELQNEI EQFYYREAQL LDHRAYEAWF ALLDKDIHYF DATA SEQUENCE MPLRTNRMIR EGELEYSGDQ DLAHFDETHE TMYGRIRKVT SDVGWAENPP DATA SEQUENCE SRTRHLVSNV IVKETATPDT FEVNSAFILY RNRLERQVDI FAGERRDVLR DATA SEQUENCE RADNNLGFSI AKRTILLDAS TLLSNNLSMF F 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.645 175.800 -0.258 0.000 0.967 8 F CA 0.000 58.032 58.000 0.053 0.000 1.383 8 F CB 0.000 39.066 39.000 0.110 0.000 1.145 9 F N 5.183 124.703 119.950 -0.717 0.000 2.427 9 F HA 0.595 5.122 4.527 -0.000 0.000 0.348 9 F C 0.111 175.490 175.800 -0.703 0.000 1.125 9 F CA -0.726 56.911 58.000 -0.605 0.000 0.989 9 F CB 1.696 40.366 39.000 -0.551 0.000 1.165 9 F HN 0.253 nan 8.300 nan 0.000 0.442 10 K N 0.531 120.719 120.400 -0.354 0.000 2.155 10 K HA 0.409 4.729 4.320 -0.000 0.000 0.237 10 K C 0.074 176.657 176.600 -0.028 0.000 1.040 10 K CA -0.646 55.514 56.287 -0.213 0.000 0.912 10 K CB 0.304 32.720 32.500 -0.141 0.000 1.137 10 K HN 0.485 nan 8.250 nan 0.000 0.498 11 T N 1.697 116.261 114.554 0.017 0.000 2.867 11 T HA -0.126 4.224 4.350 -0.000 0.000 0.290 11 T C -0.031 174.733 174.700 0.106 0.000 1.025 11 T CA 0.270 62.431 62.100 0.101 0.000 1.146 11 T CB -0.294 68.616 68.868 0.071 0.000 1.024 11 T HN 0.284 nan 8.240 nan 0.000 0.519 12 F N 3.036 123.040 119.950 0.090 0.000 2.608 12 F HA 0.032 4.559 4.527 -0.000 0.000 0.380 12 F C 0.993 176.811 175.800 0.030 0.000 1.083 12 F CA -0.379 57.682 58.000 0.101 0.000 1.266 12 F CB 0.209 39.318 39.000 0.180 0.000 1.076 12 F HN 0.575 nan 8.300 nan 0.000 0.574 13 E N 7.607 127.385 120.200 -0.704 0.000 1.852 13 E HA 0.012 4.362 4.350 -0.000 0.000 0.276 13 E C -0.942 175.252 176.600 -0.676 0.000 1.163 13 E CA -0.398 55.600 56.400 -0.670 0.000 1.117 13 E CB -0.192 29.207 29.700 -0.501 0.000 1.124 13 E HN 0.548 nan 8.360 nan 0.000 0.458 14 W N 3.119 124.267 121.300 -0.252 0.000 2.231 14 W HA 0.207 4.867 4.660 -0.000 0.000 0.341 14 W C -2.250 174.249 176.519 -0.033 0.000 1.298 14 W CA -2.305 55.028 57.345 -0.022 0.000 1.266 14 W CB -0.357 29.207 29.460 0.173 0.000 1.172 14 W HN 0.139 nan 8.180 nan 0.000 0.568 15 P HA 0.101 nan 4.420 nan 0.000 0.279 15 P C 0.404 177.864 177.300 0.267 0.000 1.239 15 P CA -0.263 62.936 63.100 0.164 0.000 0.789 15 P CB 1.876 33.662 31.700 0.144 0.000 0.933 16 S N 0.959 116.764 115.700 0.175 0.000 2.368 16 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 16 S C 1.007 175.699 174.600 0.153 0.000 1.030 16 S CA 1.103 59.417 58.200 0.191 0.000 0.999 16 S CB -0.257 63.009 63.200 0.110 0.000 0.844 16 S HN 0.454 nan 8.310 nan 0.000 0.459 17 K N 1.938 122.407 120.400 0.115 0.000 2.262 17 K HA 0.438 4.758 4.320 -0.000 0.000 0.282 17 K C -0.352 176.311 176.600 0.106 0.000 1.066 17 K CA -0.346 55.997 56.287 0.094 0.000 0.901 17 K CB 0.821 33.364 32.500 0.071 0.000 1.089 17 K HN 0.209 nan 8.250 nan 0.000 0.476 18 A N 3.265 126.140 122.820 0.092 0.000 2.425 18 A HA 0.348 4.668 4.320 -0.000 0.000 0.242 18 A C 0.074 177.702 177.584 0.073 0.000 1.077 18 A CA -0.035 52.053 52.037 0.085 0.000 0.781 18 A CB 0.277 19.307 19.000 0.050 0.000 1.020 18 A HN 0.883 nan 8.150 nan 0.000 0.494 19 A N 1.688 124.552 122.820 0.073 0.000 2.540 19 A HA 0.472 4.792 4.320 -0.000 0.000 0.239 19 A C 1.129 178.726 177.584 0.022 0.000 1.061 19 A CA 0.327 52.392 52.037 0.047 0.000 0.758 19 A CB -0.590 18.418 19.000 0.013 0.000 0.991 19 A HN 1.937 nan 8.150 nan 0.000 0.502 20 G N 0.327 109.139 108.800 0.020 0.000 2.720 20 G HA2 0.287 4.247 3.960 -0.000 0.000 0.237 20 G HA3 0.287 4.247 3.960 -0.000 0.000 0.237 20 G C 0.828 175.725 174.900 -0.006 0.000 1.239 20 G CA -0.228 44.879 45.100 0.012 0.000 0.847 20 G HN 0.760 nan 8.290 nan 0.000 0.593 21 L N -0.018 121.204 121.223 -0.001 0.000 2.217 21 L HA 0.001 4.341 4.340 -0.000 0.000 0.211 21 L C 2.689 179.552 176.870 -0.011 0.000 1.107 21 L CA 0.932 55.769 54.840 -0.004 0.000 0.783 21 L CB -0.300 41.762 42.059 0.004 0.000 0.919 21 L HN 0.491 nan 8.230 nan 0.000 0.442 22 E N 0.370 120.565 120.200 -0.009 0.000 2.028 22 E HA -0.196 4.154 4.350 -0.000 0.000 0.190 22 E C 1.954 178.536 176.600 -0.030 0.000 0.984 22 E CA 0.850 57.244 56.400 -0.010 0.000 0.800 22 E CB -0.352 29.348 29.700 -0.000 0.000 0.758 22 E HN 0.154 nan 8.360 nan 0.000 0.448 23 L N 0.997 122.187 121.223 -0.056 0.000 2.012 23 L HA -0.266 4.073 4.340 -0.000 0.000 0.210 23 L C 2.303 179.078 176.870 -0.159 0.000 1.073 23 L CA 1.921 56.678 54.840 -0.137 0.000 0.748 23 L CB -0.742 41.201 42.059 -0.193 0.000 0.891 23 L HN 0.092 nan 8.230 nan 0.000 0.431 24 Q N 0.086 119.823 119.800 -0.105 0.000 2.029 24 Q HA -0.297 4.042 4.340 -0.000 0.000 0.209 24 Q C 2.228 178.175 176.000 -0.089 0.000 0.999 24 Q CA 2.544 58.294 55.803 -0.089 0.000 0.857 24 Q CB -0.725 27.988 28.738 -0.042 0.000 0.926 24 Q HN 0.687 nan 8.270 nan 0.000 0.415 25 N N -0.562 118.106 118.700 -0.054 0.000 2.069 25 N HA -0.220 4.520 4.740 -0.000 0.000 0.191 25 N C 1.553 177.027 175.510 -0.060 0.000 1.031 25 N CA 1.644 54.670 53.050 -0.041 0.000 0.852 25 N CB -0.048 38.435 38.487 -0.006 0.000 1.018 25 N HN 0.410 nan 8.380 nan 0.000 0.423 26 E N 0.354 120.532 120.200 -0.036 0.000 2.058 26 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 26 E C 2.115 178.694 176.600 -0.035 0.000 0.997 26 E CA 1.107 57.532 56.400 0.041 0.000 0.801 26 E CB -0.026 29.764 29.700 0.150 0.000 0.746 26 E HN 0.455 nan 8.360 nan 0.000 0.450 27 I N 0.995 121.411 120.570 -0.257 0.000 2.439 27 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 27 I C 2.162 178.086 176.117 -0.322 0.000 1.139 27 I CA 0.914 61.912 61.300 -0.503 0.000 1.438 27 I CB -0.115 37.516 38.000 -0.614 0.000 1.085 27 I HN 0.099 nan 8.210 nan 0.000 0.427 28 E N 0.399 120.441 120.200 -0.263 0.000 2.031 28 E HA -0.241 4.108 4.350 -0.000 0.000 0.193 28 E C 2.198 178.300 176.600 -0.831 0.000 0.994 28 E CA 0.967 57.086 56.400 -0.469 0.000 0.800 28 E CB -0.096 29.369 29.700 -0.391 0.000 0.752 28 E HN 0.416 nan 8.360 nan 0.000 0.447 29 Q N 0.182 119.720 119.800 -0.437 0.000 2.096 29 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 29 Q C 2.050 178.007 176.000 -0.071 0.000 0.982 29 Q CA 1.155 56.841 55.803 -0.195 0.000 0.850 29 Q CB -0.558 28.178 28.738 -0.004 0.000 0.901 29 Q HN 0.323 nan 8.270 nan 0.000 0.422 30 F N 0.377 120.215 119.950 -0.185 0.000 2.095 30 F HA -0.296 4.231 4.527 -0.000 0.000 0.298 30 F C 1.876 177.600 175.800 -0.128 0.000 1.104 30 F CA 1.414 59.323 58.000 -0.152 0.000 1.232 30 F CB -0.365 38.474 39.000 -0.269 0.000 0.987 30 F HN -0.003 nan 8.300 nan 0.000 0.475 31 Y N -0.570 119.633 120.300 -0.161 0.000 2.242 31 Y HA -0.208 4.342 4.550 -0.000 0.000 0.291 31 Y C 2.331 178.204 175.900 -0.045 0.000 1.137 31 Y CA 1.310 59.306 58.100 -0.174 0.000 1.181 31 Y CB -1.263 37.174 38.460 -0.038 0.000 0.989 31 Y HN 0.134 nan 8.280 nan 0.000 0.527 32 Y N -0.293 120.056 120.300 0.082 0.000 2.200 32 Y HA -0.165 4.385 4.550 -0.000 0.000 0.290 32 Y C 2.410 178.293 175.900 -0.029 0.000 1.137 32 Y CA 0.725 58.844 58.100 0.031 0.000 1.163 32 Y CB -1.122 37.363 38.460 0.042 0.000 0.988 32 Y HN 0.039 nan 8.280 nan 0.000 0.518 33 R N 0.105 120.648 120.500 0.072 0.000 2.081 33 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 33 R C 2.218 178.462 176.300 -0.092 0.000 1.131 33 R CA 1.437 57.525 56.100 -0.019 0.000 0.960 33 R CB -0.339 29.931 30.300 -0.050 0.000 0.856 33 R HN 0.400 nan 8.270 nan 0.000 0.436 34 E N 0.673 120.739 120.200 -0.223 0.000 2.150 34 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 34 E C 1.861 178.387 176.600 -0.123 0.000 0.985 34 E CA 1.010 57.298 56.400 -0.186 0.000 0.814 34 E CB 0.044 29.550 29.700 -0.323 0.000 0.752 34 E HN 0.365 nan 8.360 nan 0.000 0.466 35 A N 0.879 123.646 122.820 -0.088 0.000 1.930 35 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 35 A C 2.116 179.655 177.584 -0.075 0.000 1.175 35 A CA 1.007 52.974 52.037 -0.116 0.000 0.627 35 A CB -0.298 18.722 19.000 0.033 0.000 0.815 35 A HN 0.195 nan 8.150 nan 0.000 0.443 36 Q N -0.135 119.661 119.800 -0.007 0.000 2.046 36 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 36 Q C 2.230 178.251 176.000 0.034 0.000 0.975 36 Q CA 1.240 57.078 55.803 0.058 0.000 0.836 36 Q CB -0.510 28.270 28.738 0.069 0.000 0.896 36 Q HN 0.730 nan 8.270 nan 0.000 0.428 37 L N 0.196 121.403 121.223 -0.026 0.000 1.990 37 L HA -0.255 4.085 4.340 -0.000 0.000 0.213 37 L C 2.524 179.290 176.870 -0.174 0.000 1.072 37 L CA 1.311 56.119 54.840 -0.052 0.000 0.755 37 L CB -0.728 41.341 42.059 0.018 0.000 0.889 37 L HN 0.214 nan 8.230 nan 0.000 0.432 38 L N -0.675 120.379 121.223 -0.281 0.000 2.056 38 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 38 L C 2.237 178.940 176.870 -0.279 0.000 1.078 38 L CA 1.038 55.624 54.840 -0.424 0.000 0.749 38 L CB -0.603 41.061 42.059 -0.658 0.000 0.901 38 L HN 0.279 nan 8.230 nan 0.000 0.433 39 D N -1.275 119.019 120.400 -0.177 0.000 2.219 39 D HA -0.134 4.506 4.640 -0.000 0.000 0.205 39 D C 1.556 177.656 176.300 -0.332 0.000 0.970 39 D CA 1.155 55.051 54.000 -0.174 0.000 0.851 39 D CB -0.078 40.645 40.800 -0.128 0.000 0.943 39 D HN 0.388 nan 8.370 nan 0.000 0.488 40 H N 0.219 119.208 119.070 -0.134 0.000 2.507 40 H HA 0.274 4.830 4.556 -0.000 0.000 0.294 40 H C 0.134 175.337 175.328 -0.209 0.000 1.064 40 H CA -0.079 55.892 56.048 -0.129 0.000 1.138 40 H CB 0.282 29.990 29.762 -0.091 0.000 1.515 40 H HN 0.064 nan 8.280 nan 0.000 0.547 41 R N -0.126 120.190 120.500 -0.306 0.000 3.525 41 R HA -0.160 4.180 4.340 -0.000 0.000 0.276 41 R C 0.189 176.120 176.300 -0.615 0.000 1.116 41 R CA 0.534 56.233 56.100 -0.667 0.000 0.745 41 R CB -1.926 28.200 30.300 -0.289 0.000 1.185 41 R HN 0.271 nan 8.270 nan 0.000 0.454 42 A N 0.312 122.883 122.820 -0.414 0.000 3.168 42 A HA 0.298 4.618 4.320 -0.000 0.000 0.260 42 A C 0.783 178.310 177.584 -0.095 0.000 1.598 42 A CA -0.475 51.458 52.037 -0.173 0.000 1.285 42 A CB -0.388 18.573 19.000 -0.066 0.000 1.149 42 A HN 0.448 nan 8.150 nan 0.000 0.630 43 Y N -0.283 120.046 120.300 0.049 0.000 2.274 43 Y HA -0.203 4.347 4.550 -0.000 0.000 0.290 43 Y C 2.359 178.325 175.900 0.110 0.000 1.145 43 Y CA 1.672 59.811 58.100 0.065 0.000 1.203 43 Y CB 0.099 38.564 38.460 0.009 0.000 0.984 43 Y HN 0.557 nan 8.280 nan 0.000 0.533 44 E N 0.073 120.391 120.200 0.196 0.000 2.107 44 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 44 E C 2.267 178.948 176.600 0.134 0.000 0.982 44 E CA 1.004 57.483 56.400 0.131 0.000 0.809 44 E CB -0.246 29.495 29.700 0.068 0.000 0.756 44 E HN 0.360 nan 8.360 nan 0.000 0.459 45 A N -0.441 122.444 122.820 0.107 0.000 1.929 45 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 45 A C 2.002 179.642 177.584 0.092 0.000 1.176 45 A CA 1.203 53.286 52.037 0.075 0.000 0.628 45 A CB -0.992 18.037 19.000 0.048 0.000 0.816 45 A HN 0.539 nan 8.150 nan 0.000 0.444 46 W N -0.412 120.868 121.300 -0.034 0.000 2.379 46 W HA -0.156 4.504 4.660 -0.000 0.000 0.307 46 W C 1.778 178.277 176.519 -0.034 0.000 1.200 46 W CA 1.736 59.044 57.345 -0.062 0.000 1.297 46 W CB -0.487 28.906 29.460 -0.112 0.000 1.140 46 W HN 0.342 nan 8.180 nan 0.000 0.507 47 F N 1.501 121.373 119.950 -0.129 0.000 2.161 47 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 47 F C 2.254 177.888 175.800 -0.275 0.000 1.089 47 F CA 2.379 60.178 58.000 -0.335 0.000 1.282 47 F CB -0.974 37.898 39.000 -0.212 0.000 1.010 47 F HN -0.081 nan 8.300 nan 0.000 0.485 48 A N 0.225 122.938 122.820 -0.177 0.000 2.131 48 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 48 A C 2.146 179.587 177.584 -0.238 0.000 1.158 48 A CA 1.646 53.570 52.037 -0.188 0.000 0.665 48 A CB -1.170 17.801 19.000 -0.047 0.000 0.795 48 A HN 0.537 nan 8.150 nan 0.000 0.460 49 L N -0.671 120.362 121.223 -0.317 0.000 2.313 49 L HA 0.082 4.422 4.340 -0.000 0.000 0.214 49 L C 0.366 177.049 176.870 -0.313 0.000 1.119 49 L CA -0.066 54.618 54.840 -0.259 0.000 0.809 49 L CB -0.430 41.480 42.059 -0.247 0.000 0.933 49 L HN 0.262 nan 8.230 nan 0.000 0.449 50 L N 0.887 121.806 121.223 -0.507 0.000 2.410 50 L HA 0.114 4.454 4.340 -0.000 0.000 0.273 50 L C -0.096 176.636 176.870 -0.230 0.000 1.144 50 L CA -0.289 54.310 54.840 -0.402 0.000 0.863 50 L CB 0.155 41.877 42.059 -0.562 0.000 1.140 50 L HN 0.037 nan 8.230 nan 0.000 0.463 51 D N 2.700 123.022 120.400 -0.130 0.000 2.358 51 D HA 0.056 4.696 4.640 -0.000 0.000 0.244 51 D C 1.032 177.237 176.300 -0.159 0.000 1.163 51 D CA -0.410 53.511 54.000 -0.131 0.000 0.945 51 D CB 1.068 41.821 40.800 -0.079 0.000 1.152 51 D HN 0.319 nan 8.370 nan 0.000 0.451 52 K N 0.701 120.945 120.400 -0.260 0.000 2.113 52 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 52 K C 0.817 177.359 176.600 -0.097 0.000 1.047 52 K CA 1.197 57.295 56.287 -0.315 0.000 0.928 52 K CB -0.223 32.138 32.500 -0.231 0.000 0.716 52 K HN 0.528 nan 8.250 nan 0.000 0.446 53 D N 0.222 120.599 120.400 -0.038 0.000 2.460 53 D HA 0.002 4.642 4.640 -0.000 0.000 0.229 53 D C 0.348 176.698 176.300 0.084 0.000 1.170 53 D CA -0.535 53.479 54.000 0.023 0.000 0.827 53 D CB -0.808 39.995 40.800 0.004 0.000 0.973 53 D HN -0.009 nan 8.370 nan 0.000 0.496 54 I N 1.684 122.322 120.570 0.113 0.000 2.742 54 I HA -0.040 4.130 4.170 -0.000 0.000 0.287 54 I C -0.182 176.104 176.117 0.281 0.000 1.186 54 I CA 0.292 61.696 61.300 0.173 0.000 1.417 54 I CB 0.092 38.177 38.000 0.142 0.000 1.377 54 I HN 0.121 nan 8.210 nan 0.000 0.556 55 H N 7.584 126.757 119.070 0.170 0.000 2.541 55 H HA 0.222 4.778 4.556 -0.000 0.000 0.316 55 H C -1.761 173.752 175.328 0.309 0.000 1.043 55 H CA -0.873 55.298 56.048 0.206 0.000 1.232 55 H CB 0.772 30.607 29.762 0.122 0.000 1.406 55 H HN 0.681 nan 8.280 nan 0.000 0.469 56 Y N 7.007 127.358 120.300 0.084 0.000 2.345 56 Y HA 0.283 4.833 4.550 -0.000 0.000 0.331 56 Y C -1.982 173.988 175.900 0.117 0.000 0.959 56 Y CA -0.973 57.187 58.100 0.099 0.000 1.204 56 Y CB 0.490 39.056 38.460 0.176 0.000 1.135 56 Y HN 0.533 nan 8.280 nan 0.000 0.477 57 F N 7.971 127.686 119.950 -0.392 0.000 2.561 57 F HA 0.589 5.116 4.527 -0.000 0.000 0.313 57 F C -1.536 174.155 175.800 -0.182 0.000 1.126 57 F CA -1.299 56.541 58.000 -0.266 0.000 0.918 57 F CB 1.697 40.442 39.000 -0.424 0.000 1.199 57 F HN 0.479 nan 8.300 nan 0.000 0.444 58 M N 10.006 129.251 119.600 -0.592 0.000 2.035 58 M HA 0.427 4.907 4.480 -0.000 0.000 0.286 58 M C -2.959 172.959 176.300 -0.637 0.000 0.907 58 M CA -1.842 53.164 55.300 -0.490 0.000 0.935 58 M CB 1.731 34.297 32.600 -0.057 0.000 1.557 58 M HN 0.272 nan 8.290 nan 0.000 0.426 59 P HA 0.210 nan 4.420 nan 0.000 0.274 59 P C -0.827 176.407 177.300 -0.109 0.000 1.237 59 P CA -0.303 62.541 63.100 -0.427 0.000 0.793 59 P CB 0.878 32.542 31.700 -0.061 0.000 0.977 60 L N 1.340 122.485 121.223 -0.129 0.000 2.453 60 L HA 0.367 4.707 4.340 -0.000 0.000 0.261 60 L C 1.242 178.112 176.870 0.001 0.000 1.179 60 L CA -0.119 54.631 54.840 -0.149 0.000 0.813 60 L CB 0.008 41.948 42.059 -0.198 0.000 1.110 60 L HN 0.382 nan 8.230 nan 0.000 0.466 61 R N 0.186 120.673 120.500 -0.021 0.000 2.532 61 R HA 0.440 4.780 4.340 -0.000 0.000 0.297 61 R C -0.924 175.317 176.300 -0.097 0.000 0.984 61 R CA -0.398 55.609 56.100 -0.155 0.000 0.884 61 R CB 1.989 32.163 30.300 -0.211 0.000 1.182 61 R HN 0.812 nan 8.270 nan 0.000 0.442 62 T N -0.226 114.261 114.554 -0.112 0.000 2.940 62 T HA 0.411 4.761 4.350 -0.000 0.000 0.288 62 T C -0.147 174.514 174.700 -0.066 0.000 1.033 62 T CA -1.058 61.004 62.100 -0.063 0.000 1.033 62 T CB 1.342 70.187 68.868 -0.039 0.000 1.079 62 T HN 0.380 nan 8.240 nan 0.000 0.496 63 N N 2.548 121.223 118.700 -0.042 0.000 2.411 63 N HA 0.255 4.995 4.740 -0.000 0.000 0.259 63 N C -0.424 175.067 175.510 -0.032 0.000 1.103 63 N CA -0.395 52.635 53.050 -0.034 0.000 0.954 63 N CB 0.638 39.111 38.487 -0.024 0.000 1.085 63 N HN 0.380 nan 8.380 nan 0.000 0.485 64 R N 1.718 122.197 120.500 -0.035 0.000 2.750 64 R HA 0.435 4.775 4.340 -0.000 0.000 0.281 64 R C 0.355 176.636 176.300 -0.033 0.000 0.972 64 R CA -0.861 55.216 56.100 -0.039 0.000 0.912 64 R CB 1.357 31.622 30.300 -0.057 0.000 1.187 64 R HN 0.375 nan 8.270 nan 0.000 0.464 65 M N 2.078 121.660 119.600 -0.030 0.000 2.245 65 M HA 0.054 4.534 4.480 -0.000 0.000 0.312 65 M C 1.951 178.232 176.300 -0.033 0.000 1.070 65 M CA 0.261 55.546 55.300 -0.025 0.000 1.162 65 M CB -0.163 32.423 32.600 -0.022 0.000 1.448 65 M HN 0.591 nan 8.290 nan 0.000 0.446 66 I N 1.198 121.756 120.570 -0.021 0.000 2.194 66 I HA -0.332 3.838 4.170 -0.000 0.000 0.246 66 I C 2.297 178.390 176.117 -0.041 0.000 1.093 66 I CA 1.261 62.548 61.300 -0.021 0.000 1.355 66 I CB -0.367 37.632 38.000 -0.002 0.000 1.046 66 I HN 0.604 nan 8.210 nan 0.000 0.413 67 R N 1.044 121.524 120.500 -0.034 0.000 2.139 67 R HA -0.175 4.165 4.340 -0.000 0.000 0.243 67 R C 1.113 177.376 176.300 -0.062 0.000 1.145 67 R CA 1.330 57.406 56.100 -0.040 0.000 0.976 67 R CB -0.737 29.546 30.300 -0.028 0.000 0.866 67 R HN 0.565 nan 8.270 nan 0.000 0.449 68 E N -0.580 119.577 120.200 -0.071 0.000 2.569 68 E HA 0.132 4.482 4.350 -0.000 0.000 0.205 68 E C 1.370 177.883 176.600 -0.145 0.000 1.006 68 E CA -0.020 56.327 56.400 -0.089 0.000 0.985 68 E CB 0.714 30.378 29.700 -0.060 0.000 1.060 68 E HN 0.348 nan 8.360 nan 0.000 0.460 69 G N 2.412 111.097 108.800 -0.191 0.000 2.432 69 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 69 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 69 G C 1.494 175.971 174.900 -0.705 0.000 1.135 69 G CA 0.587 45.499 45.100 -0.314 0.000 0.767 69 G HN 0.292 nan 8.290 nan 0.000 0.550 70 E N 0.980 120.786 120.200 -0.656 0.000 2.396 70 E HA -0.124 4.226 4.350 -0.000 0.000 0.200 70 E C 1.712 178.126 176.600 -0.311 0.000 1.023 70 E CA 0.622 56.608 56.400 -0.690 0.000 0.857 70 E CB -0.464 29.058 29.700 -0.297 0.000 0.775 70 E HN 0.515 nan 8.360 nan 0.000 0.525 71 L N 0.759 121.864 121.223 -0.197 0.000 2.818 71 L HA 0.267 4.607 4.340 -0.000 0.000 0.243 71 L C 2.132 179.006 176.870 0.007 0.000 1.185 71 L CA -0.133 54.684 54.840 -0.037 0.000 0.988 71 L CB -0.063 41.977 42.059 -0.031 0.000 1.292 71 L HN 0.043 nan 8.230 nan 0.000 0.519 72 E N 1.100 121.302 120.200 0.003 0.000 2.051 72 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 72 E C -0.035 176.541 176.600 -0.041 0.000 0.991 72 E CA 1.250 57.639 56.400 -0.019 0.000 0.799 72 E CB 0.126 29.836 29.700 0.017 0.000 0.748 72 E HN 0.373 nan 8.360 nan 0.000 0.449 73 Y N 0.832 121.299 120.300 0.277 0.000 2.335 73 Y HA 0.148 4.698 4.550 -0.000 0.000 0.323 73 Y C 0.543 176.572 175.900 0.215 0.000 1.224 73 Y CA -0.641 57.623 58.100 0.273 0.000 1.241 73 Y CB 1.444 40.179 38.460 0.459 0.000 1.235 73 Y HN -0.029 nan 8.280 nan 0.000 0.492 74 S N 0.939 116.840 115.700 0.335 0.000 2.564 74 S HA 0.598 5.067 4.470 -0.000 0.000 0.278 74 S C 0.294 175.123 174.600 0.381 0.000 1.333 74 S CA -0.291 58.068 58.200 0.264 0.000 1.048 74 S CB 0.821 64.117 63.200 0.160 0.000 0.900 74 S HN 0.903 nan 8.310 nan 0.000 0.505 75 G N 1.268 110.242 108.800 0.290 0.000 2.671 75 G HA2 0.398 4.358 3.960 -0.000 0.000 0.275 75 G HA3 0.398 4.358 3.960 -0.000 0.000 0.275 75 G C -0.072 174.961 174.900 0.222 0.000 1.368 75 G CA -0.695 44.564 45.100 0.265 0.000 1.044 75 G HN 0.639 nan 8.290 nan 0.000 0.543 76 D N -0.302 120.158 120.400 0.100 0.000 2.172 76 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 76 D C 2.267 178.604 176.300 0.062 0.000 0.999 76 D CA 1.340 55.351 54.000 0.018 0.000 0.856 76 D CB 0.251 41.038 40.800 -0.021 0.000 0.934 76 D HN 0.345 nan 8.370 nan 0.000 0.453 77 Q N 0.065 119.912 119.800 0.079 0.000 2.352 77 Q HA 0.081 4.421 4.340 -0.000 0.000 0.212 77 Q C -0.027 176.024 176.000 0.086 0.000 0.888 77 Q CA 0.226 56.070 55.803 0.068 0.000 0.934 77 Q CB 0.598 29.365 28.738 0.048 0.000 1.093 77 Q HN 0.369 nan 8.270 nan 0.000 0.523 78 D N 0.917 121.385 120.400 0.114 0.000 2.383 78 D HA 0.229 4.869 4.640 -0.000 0.000 0.248 78 D C 0.727 177.098 176.300 0.117 0.000 1.170 78 D CA -0.329 53.734 54.000 0.106 0.000 0.977 78 D CB 1.263 42.131 40.800 0.113 0.000 1.120 78 D HN -0.061 nan 8.370 nan 0.000 0.481 79 L N 0.069 121.336 121.223 0.073 0.000 2.473 79 L HA 0.339 4.679 4.340 -0.000 0.000 0.265 79 L C 0.667 177.559 176.870 0.036 0.000 1.243 79 L CA 0.147 55.018 54.840 0.052 0.000 0.822 79 L CB 0.187 42.249 42.059 0.005 0.000 1.101 79 L HN 0.477 nan 8.230 nan 0.000 0.507 80 A N -0.918 121.896 122.820 -0.010 0.000 2.568 80 A HA 0.435 4.755 4.320 -0.000 0.000 0.291 80 A C 0.185 177.627 177.584 -0.236 0.000 1.159 80 A CA -0.604 51.358 52.037 -0.125 0.000 0.679 80 A CB 0.824 19.848 19.000 0.041 0.000 1.285 80 A HN 0.766 nan 8.150 nan 0.000 0.428 81 H N -0.865 118.116 119.070 -0.148 0.000 2.403 81 H HA 0.225 4.781 4.556 -0.000 0.000 0.298 81 H C -0.519 174.470 175.328 -0.564 0.000 1.059 81 H CA 1.447 57.306 56.048 -0.316 0.000 1.363 81 H CB 0.059 29.645 29.762 -0.293 0.000 1.410 81 H HN 0.453 nan 8.280 nan 0.000 0.528 82 F N -0.068 119.935 119.950 0.089 0.000 2.588 82 F HA 0.332 4.859 4.527 -0.000 0.000 0.310 82 F C -0.566 175.364 175.800 0.217 0.000 1.082 82 F CA -0.981 57.120 58.000 0.168 0.000 0.929 82 F CB 2.605 41.730 39.000 0.207 0.000 1.254 82 F HN -0.212 nan 8.300 nan 0.000 0.455 83 D N 2.196 122.914 120.400 0.530 0.000 2.362 83 D HA 0.159 4.799 4.640 -0.000 0.000 0.232 83 D C -1.401 175.191 176.300 0.487 0.000 1.329 83 D CA -0.179 54.156 54.000 0.559 0.000 0.944 83 D CB 0.704 41.830 40.800 0.543 0.000 1.471 83 D HN 0.430 nan 8.370 nan 0.000 0.533 84 E N 0.851 121.362 120.200 0.518 0.000 2.312 84 E HA 0.530 4.879 4.350 -0.000 0.000 0.267 84 E C 0.226 177.078 176.600 0.420 0.000 0.894 84 E CA -0.693 55.983 56.400 0.459 0.000 0.773 84 E CB 1.954 31.955 29.700 0.501 0.000 1.241 84 E HN 0.440 nan 8.360 nan 0.000 0.432 85 T N -2.785 111.962 114.554 0.323 0.000 2.938 85 T HA 0.223 4.573 4.350 -0.000 0.000 0.285 85 T C 1.102 175.971 174.700 0.282 0.000 1.028 85 T CA -0.577 61.692 62.100 0.282 0.000 1.005 85 T CB 1.378 70.377 68.868 0.219 0.000 1.157 85 T HN 0.536 nan 8.240 nan 0.000 0.550 86 H N 0.124 119.300 119.070 0.177 0.000 2.319 86 H HA -0.136 4.420 4.556 -0.000 0.000 0.297 86 H C 1.894 177.422 175.328 0.334 0.000 1.097 86 H CA 2.548 58.719 56.048 0.206 0.000 1.285 86 H CB 0.058 29.884 29.762 0.106 0.000 1.368 86 H HN 0.917 nan 8.280 nan 0.000 0.495 87 E N -0.075 120.309 120.200 0.306 0.000 2.077 87 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 87 E C 2.110 178.813 176.600 0.172 0.000 0.989 87 E CA 1.960 58.484 56.400 0.207 0.000 0.800 87 E CB -0.003 29.780 29.700 0.138 0.000 0.746 87 E HN 0.607 nan 8.360 nan 0.000 0.452 88 T N -1.526 113.139 114.554 0.185 0.000 3.023 88 T HA -0.022 4.328 4.350 -0.000 0.000 0.266 88 T C 1.846 176.660 174.700 0.191 0.000 1.093 88 T CA 0.419 62.627 62.100 0.179 0.000 1.129 88 T CB 0.055 69.042 68.868 0.198 0.000 0.899 88 T HN 0.023 nan 8.240 nan 0.000 0.491 89 M N 0.049 119.769 119.600 0.200 0.000 2.254 89 M HA 0.146 4.626 4.480 -0.000 0.000 0.265 89 M C 2.039 178.318 176.300 -0.036 0.000 1.066 89 M CA 0.949 56.346 55.300 0.161 0.000 1.123 89 M CB -1.130 31.589 32.600 0.199 0.000 1.388 89 M HN 0.429 nan 8.290 nan 0.000 0.425 90 Y N 1.022 121.174 120.300 -0.246 0.000 2.128 90 Y HA -0.190 4.360 4.550 -0.000 0.000 0.284 90 Y C 2.299 177.986 175.900 -0.355 0.000 1.154 90 Y CA 1.830 59.561 58.100 -0.614 0.000 1.149 90 Y CB -0.416 37.867 38.460 -0.295 0.000 0.976 90 Y HN 0.250 nan 8.280 nan 0.000 0.505 91 G N 0.015 108.919 108.800 0.175 0.000 2.418 91 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 91 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 91 G C 1.652 176.572 174.900 0.033 0.000 1.158 91 G CA 0.830 46.003 45.100 0.121 0.000 0.771 91 G HN 0.353 nan 8.290 nan 0.000 0.545 92 R N -0.302 120.234 120.500 0.060 0.000 2.096 92 R HA -0.004 4.336 4.340 -0.000 0.000 0.235 92 R C 2.434 178.770 176.300 0.060 0.000 1.127 92 R CA 0.857 57.029 56.100 0.119 0.000 0.968 92 R CB -0.267 30.215 30.300 0.304 0.000 0.861 92 R HN 0.287 nan 8.270 nan 0.000 0.440 93 I N 0.475 120.972 120.570 -0.122 0.000 2.252 93 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 93 I C 2.414 178.372 176.117 -0.265 0.000 1.102 93 I CA 1.271 62.404 61.300 -0.279 0.000 1.385 93 I CB -0.810 36.831 38.000 -0.600 0.000 1.064 93 I HN 0.125 nan 8.210 nan 0.000 0.414 94 R N 1.479 121.832 120.500 -0.245 0.000 2.081 94 R HA -0.225 4.115 4.340 -0.000 0.000 0.235 94 R C 2.349 178.578 176.300 -0.119 0.000 1.131 94 R CA 1.876 57.884 56.100 -0.154 0.000 0.960 94 R CB -0.168 30.104 30.300 -0.046 0.000 0.856 94 R HN 0.313 nan 8.270 nan 0.000 0.436 95 K N -0.465 119.876 120.400 -0.099 0.000 2.097 95 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 95 K C 1.783 178.290 176.600 -0.154 0.000 1.050 95 K CA 1.517 57.739 56.287 -0.107 0.000 0.938 95 K CB -0.147 32.313 32.500 -0.067 0.000 0.718 95 K HN 0.146 nan 8.250 nan 0.000 0.442 96 V N 1.562 121.361 119.914 -0.192 0.000 2.788 96 V HA -0.104 4.016 4.120 -0.000 0.000 0.251 96 V C 1.663 177.601 176.094 -0.261 0.000 1.068 96 V CA 2.004 64.131 62.300 -0.288 0.000 1.090 96 V CB -0.129 31.406 31.823 -0.479 0.000 0.710 96 V HN 0.736 nan 8.190 nan 0.000 0.467 97 T N -2.487 111.948 114.554 -0.199 0.000 3.169 97 T HA 0.117 4.467 4.350 -0.000 0.000 0.250 97 T C 0.894 175.542 174.700 -0.087 0.000 1.111 97 T CA 0.622 62.669 62.100 -0.088 0.000 1.010 97 T CB -0.068 68.767 68.868 -0.054 0.000 0.984 97 T HN 0.330 nan 8.240 nan 0.000 0.537 98 S N 0.995 116.616 115.700 -0.133 0.000 2.475 98 S HA 0.220 4.690 4.470 -0.000 0.000 0.281 98 S C 0.762 175.240 174.600 -0.203 0.000 1.198 98 S CA -0.721 57.385 58.200 -0.156 0.000 1.063 98 S CB 0.585 63.677 63.200 -0.181 0.000 0.972 98 S HN 0.176 nan 8.310 nan 0.000 0.486 99 D N 2.898 123.192 120.400 -0.176 0.000 2.228 99 D HA -0.119 4.521 4.640 -0.000 0.000 0.203 99 D C 1.632 177.682 176.300 -0.416 0.000 0.988 99 D CA 1.452 55.334 54.000 -0.197 0.000 0.864 99 D CB -0.094 40.637 40.800 -0.115 0.000 0.928 99 D HN 0.523 nan 8.370 nan 0.000 0.469 100 V N -2.686 116.904 119.914 -0.539 0.000 3.444 100 V HA 0.442 4.561 4.120 -0.000 0.000 0.308 100 V C 1.067 176.429 176.094 -1.222 0.000 1.371 100 V CA -0.029 61.642 62.300 -1.047 0.000 1.141 100 V CB 0.232 31.725 31.823 -0.549 0.000 1.037 100 V HN -0.020 nan 8.190 nan 0.000 0.433 101 G N 0.197 108.562 108.800 -0.725 0.000 2.915 101 G HA2 0.282 4.242 3.960 -0.000 0.000 0.298 101 G HA3 0.282 4.242 3.960 -0.000 0.000 0.298 101 G C 0.245 174.938 174.900 -0.345 0.000 0.837 101 G CA -0.478 44.335 45.100 -0.477 0.000 1.752 101 G HN 0.629 nan 8.290 nan 0.000 0.526 102 W N 2.086 123.379 121.300 -0.011 0.000 2.350 102 W HA -0.074 4.585 4.660 -0.000 0.000 0.289 102 W C 2.473 178.985 176.519 -0.011 0.000 1.215 102 W CA 0.702 58.042 57.345 -0.008 0.000 1.236 102 W CB -0.060 29.397 29.460 -0.005 0.000 1.130 102 W HN 0.539 nan 8.180 nan 0.000 0.541 103 A N 0.438 123.354 122.820 0.161 0.000 1.917 103 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 103 A C 1.601 179.211 177.584 0.044 0.000 1.182 103 A CA 1.735 53.821 52.037 0.082 0.000 0.633 103 A CB -0.375 18.645 19.000 0.033 0.000 0.819 103 A HN 0.201 nan 8.150 nan 0.000 0.448 104 E N -0.626 119.581 120.200 0.011 0.000 2.869 104 E HA 0.161 4.511 4.350 -0.000 0.000 0.207 104 E C -1.025 175.584 176.600 0.016 0.000 0.986 104 E CA -0.146 56.257 56.400 0.004 0.000 1.131 104 E CB 0.052 29.728 29.700 -0.039 0.000 1.098 104 E HN 0.442 nan 8.360 nan 0.000 0.459 105 N N 1.513 120.240 118.700 0.045 0.000 2.571 105 N HA 0.246 4.986 4.740 -0.000 0.000 0.286 105 N C -2.928 172.672 175.510 0.150 0.000 1.138 105 N CA -1.718 51.370 53.050 0.063 0.000 0.859 105 N CB 1.520 39.997 38.487 -0.015 0.000 1.414 105 N HN -0.230 nan 8.380 nan 0.000 0.529 106 P HA 0.175 nan 4.420 nan 0.000 0.267 106 P C -2.543 174.795 177.300 0.063 0.000 1.200 106 P CA -0.545 62.601 63.100 0.075 0.000 0.772 106 P CB 0.120 31.859 31.700 0.065 0.000 0.855 107 P HA 0.121 nan 4.420 nan 0.000 0.276 107 P C -0.453 176.875 177.300 0.046 0.000 1.252 107 P CA -0.167 62.968 63.100 0.058 0.000 0.802 107 P CB 0.764 32.512 31.700 0.081 0.000 1.035 108 S N 0.729 116.454 115.700 0.041 0.000 2.661 108 S HA 0.381 4.851 4.470 -0.000 0.000 0.265 108 S C 0.328 174.941 174.600 0.021 0.000 1.225 108 S CA -0.595 57.621 58.200 0.026 0.000 0.986 108 S CB 0.242 63.451 63.200 0.014 0.000 1.008 108 S HN 0.340 nan 8.310 nan 0.000 0.565 109 R N 1.074 121.584 120.500 0.017 0.000 2.409 109 R HA 0.475 4.815 4.340 -0.000 0.000 0.313 109 R C -0.685 175.630 176.300 0.025 0.000 0.953 109 R CA -0.413 55.693 56.100 0.010 0.000 0.849 109 R CB 1.645 31.960 30.300 0.026 0.000 1.171 109 R HN 0.771 nan 8.270 nan 0.000 0.458 110 T N -0.444 114.105 114.554 -0.009 0.000 2.924 110 T HA 0.639 4.989 4.350 -0.000 0.000 0.291 110 T C -0.472 174.226 174.700 -0.003 0.000 1.045 110 T CA -1.083 61.012 62.100 -0.008 0.000 1.015 110 T CB 2.211 71.032 68.868 -0.078 0.000 1.103 110 T HN 0.303 nan 8.240 nan 0.000 0.496 111 R N 0.618 121.123 120.500 0.008 0.000 2.483 111 R HA 0.453 4.793 4.340 -0.000 0.000 0.303 111 R C -1.716 174.561 176.300 -0.038 0.000 0.987 111 R CA -0.636 55.470 56.100 0.010 0.000 0.881 111 R CB 0.339 30.634 30.300 -0.010 0.000 1.177 111 R HN 0.859 nan 8.270 nan 0.000 0.451 112 H N 3.732 122.788 119.070 -0.024 0.000 2.690 112 H HA 0.305 4.861 4.556 -0.000 0.000 0.289 112 H C -0.633 174.716 175.328 0.035 0.000 1.089 112 H CA -0.464 55.583 56.048 -0.001 0.000 1.299 112 H CB 0.835 30.548 29.762 -0.083 0.000 1.405 112 H HN 0.270 nan 8.280 nan 0.000 0.463 113 L N 5.132 126.448 121.223 0.156 0.000 2.268 113 L HA 0.283 4.623 4.340 -0.000 0.000 0.289 113 L C -0.847 176.117 176.870 0.156 0.000 1.064 113 L CA -0.365 54.541 54.840 0.110 0.000 0.824 113 L CB 0.308 42.405 42.059 0.064 0.000 1.202 113 L HN 0.376 nan 8.230 nan 0.000 0.433 114 V N 4.743 124.748 119.914 0.153 0.000 2.427 114 V HA 0.713 4.832 4.120 -0.000 0.000 0.286 114 V C 0.184 176.389 176.094 0.185 0.000 1.034 114 V CA -0.096 62.314 62.300 0.184 0.000 0.893 114 V CB 1.251 33.214 31.823 0.233 0.000 0.982 114 V HN 0.878 nan 8.190 nan 0.000 0.452 115 S N 3.096 118.873 115.700 0.127 0.000 2.790 115 S HA 0.505 4.975 4.470 -0.000 0.000 0.292 115 S C -0.405 174.229 174.600 0.057 0.000 1.197 115 S CA -0.380 57.885 58.200 0.109 0.000 0.851 115 S CB 1.184 64.426 63.200 0.071 0.000 1.217 115 S HN 0.874 nan 8.310 nan 0.000 0.526 116 N N -0.259 118.464 118.700 0.037 0.000 2.754 116 N HA -0.125 4.615 4.740 -0.000 0.000 0.248 116 N C -0.731 174.771 175.510 -0.013 0.000 1.093 116 N CA 0.896 53.947 53.050 0.002 0.000 0.699 116 N CB -1.812 36.669 38.487 -0.009 0.000 1.016 116 N HN 0.369 nan 8.380 nan 0.000 0.552 117 V N 1.227 121.147 119.914 0.011 0.000 2.446 117 V HA 0.188 4.308 4.120 -0.000 0.000 0.276 117 V C 0.979 177.068 176.094 -0.009 0.000 1.030 117 V CA 0.117 62.423 62.300 0.010 0.000 1.033 117 V CB 0.261 32.122 31.823 0.064 0.000 0.993 117 V HN 0.171 nan 8.190 nan 0.000 0.477 118 I N 5.610 126.153 120.570 -0.045 0.000 2.378 118 I HA 0.471 4.641 4.170 -0.000 0.000 0.291 118 I C -0.502 175.644 176.117 0.048 0.000 0.992 118 I CA -0.709 60.601 61.300 0.017 0.000 1.154 118 I CB 2.016 40.064 38.000 0.079 0.000 1.315 118 I HN 0.247 nan 8.210 nan 0.000 0.448 119 V N 6.439 126.427 119.914 0.123 0.000 2.409 119 V HA 0.397 4.517 4.120 -0.000 0.000 0.291 119 V C -0.156 176.088 176.094 0.250 0.000 1.020 119 V CA -0.711 61.660 62.300 0.119 0.000 0.848 119 V CB 1.679 33.478 31.823 -0.040 0.000 0.990 119 V HN 0.627 nan 8.190 nan 0.000 0.430 120 K N 3.459 124.071 120.400 0.353 0.000 2.292 120 K HA 0.496 4.816 4.320 -0.000 0.000 0.257 120 K C -0.100 176.707 176.600 0.345 0.000 0.940 120 K CA -0.623 55.866 56.287 0.336 0.000 0.811 120 K CB 1.762 34.467 32.500 0.342 0.000 1.120 120 K HN 0.760 nan 8.250 nan 0.000 0.428 121 E N 1.223 121.599 120.200 0.292 0.000 2.418 121 E HA -0.021 4.329 4.350 -0.000 0.000 0.261 121 E C 0.236 176.875 176.600 0.064 0.000 1.070 121 E CA 0.352 56.870 56.400 0.197 0.000 0.931 121 E CB 0.799 30.578 29.700 0.132 0.000 0.954 121 E HN 0.682 nan 8.360 nan 0.000 0.439 122 T N -2.226 112.293 114.554 -0.059 0.000 2.844 122 T HA 0.536 4.886 4.350 -0.000 0.000 0.274 122 T C 0.683 175.341 174.700 -0.070 0.000 0.991 122 T CA -0.345 61.724 62.100 -0.053 0.000 0.983 122 T CB 1.237 70.063 68.868 -0.070 0.000 1.310 122 T HN 0.376 nan 8.240 nan 0.000 0.596 123 A N -0.076 122.709 122.820 -0.058 0.000 2.251 123 A HA 0.381 4.701 4.320 -0.000 0.000 0.209 123 A C 0.918 178.461 177.584 -0.070 0.000 1.187 123 A CA 0.017 52.021 52.037 -0.054 0.000 0.823 123 A CB -0.664 18.313 19.000 -0.039 0.000 0.846 123 A HN 0.753 nan 8.150 nan 0.000 0.486 124 T N 2.484 116.979 114.554 -0.097 0.000 2.770 124 T HA 0.481 4.831 4.350 -0.000 0.000 0.283 124 T C -2.900 171.694 174.700 -0.177 0.000 0.988 124 T CA -1.199 60.834 62.100 -0.112 0.000 0.957 124 T CB 1.600 70.408 68.868 -0.099 0.000 0.930 124 T HN -0.005 nan 8.240 nan 0.000 0.443 125 P HA 0.154 nan 4.420 nan 0.000 0.266 125 P C 0.193 177.353 177.300 -0.234 0.000 1.195 125 P CA 0.261 63.252 63.100 -0.180 0.000 0.768 125 P CB 0.279 31.921 31.700 -0.098 0.000 0.838 126 D N -1.206 118.994 120.400 -0.333 0.000 3.077 126 D HA -0.130 4.510 4.640 -0.000 0.000 0.217 126 D C -0.432 175.649 176.300 -0.364 0.000 1.162 126 D CA 1.413 55.255 54.000 -0.263 0.000 0.943 126 D CB -1.829 38.930 40.800 -0.068 0.000 1.122 126 D HN 0.349 nan 8.370 nan 0.000 0.413 127 T N 0.372 114.564 114.554 -0.602 0.000 2.792 127 T HA 0.620 4.970 4.350 -0.000 0.000 0.280 127 T C -0.176 174.156 174.700 -0.613 0.000 0.990 127 T CA -0.399 61.466 62.100 -0.391 0.000 0.960 127 T CB 0.983 69.737 68.868 -0.190 0.000 0.939 127 T HN -0.092 nan 8.240 nan 0.000 0.439 128 F N 1.200 121.170 119.950 0.032 0.000 2.551 128 F HA 0.462 4.989 4.527 -0.000 0.000 0.316 128 F C 0.485 176.309 175.800 0.040 0.000 1.089 128 F CA -1.127 56.890 58.000 0.029 0.000 0.915 128 F CB 1.745 40.739 39.000 -0.010 0.000 1.186 128 F HN 0.410 nan 8.300 nan 0.000 0.456 129 E N 2.301 122.667 120.200 0.277 0.000 2.146 129 E HA 0.585 4.935 4.350 -0.000 0.000 0.282 129 E C -1.663 175.126 176.600 0.315 0.000 0.989 129 E CA -0.440 56.126 56.400 0.277 0.000 0.799 129 E CB 1.317 31.194 29.700 0.295 0.000 1.088 129 E HN 0.469 nan 8.360 nan 0.000 0.397 130 V N 4.557 124.583 119.914 0.188 0.000 2.531 130 V HA 0.280 4.400 4.120 -0.000 0.000 0.301 130 V C -0.397 175.613 176.094 -0.140 0.000 1.034 130 V CA -1.052 61.282 62.300 0.057 0.000 0.865 130 V CB 1.752 33.632 31.823 0.095 0.000 0.995 130 V HN 0.646 nan 8.190 nan 0.000 0.424 131 N N 2.838 121.224 118.700 -0.523 0.000 2.400 131 N HA 0.724 5.463 4.740 -0.000 0.000 0.288 131 N C -0.610 174.724 175.510 -0.293 0.000 1.024 131 N CA -0.101 52.562 53.050 -0.644 0.000 0.894 131 N CB 1.746 39.305 38.487 -1.548 0.000 1.173 131 N HN 0.907 nan 8.380 nan 0.000 0.487 132 S N 1.525 117.117 115.700 -0.180 0.000 2.579 132 S HA 0.872 5.342 4.470 -0.000 0.000 0.272 132 S C -1.069 173.510 174.600 -0.034 0.000 1.141 132 S CA -1.008 57.121 58.200 -0.118 0.000 0.843 132 S CB 1.137 64.202 63.200 -0.226 0.000 1.122 132 S HN 0.669 nan 8.310 nan 0.000 0.468 133 A N 1.191 124.012 122.820 0.000 0.000 2.294 133 A HA 0.959 5.278 4.320 -0.000 0.000 0.330 133 A C -0.619 177.048 177.584 0.137 0.000 1.133 133 A CA -0.881 51.169 52.037 0.021 0.000 0.836 133 A CB 0.369 19.354 19.000 -0.026 0.000 1.190 133 A HN 1.701 nan 8.150 nan 0.000 0.492 134 F N -0.926 119.029 119.950 0.008 0.000 2.631 134 F HA 0.796 5.323 4.527 -0.000 0.000 0.308 134 F C -1.387 174.450 175.800 0.063 0.000 1.097 134 F CA -1.256 56.766 58.000 0.037 0.000 0.952 134 F CB 1.199 40.236 39.000 0.060 0.000 1.307 134 F HN 0.373 nan 8.300 nan 0.000 0.450 135 I N 3.508 124.212 120.570 0.224 0.000 2.406 135 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 135 I C -1.266 175.039 176.117 0.314 0.000 0.999 135 I CA -0.805 60.606 61.300 0.184 0.000 1.124 135 I CB 2.059 40.113 38.000 0.090 0.000 1.289 135 I HN 0.684 nan 8.210 nan 0.000 0.441 136 L N 7.368 128.812 121.223 0.369 0.000 2.301 136 L HA 0.393 4.733 4.340 -0.000 0.000 0.278 136 L C -1.204 175.785 176.870 0.198 0.000 1.022 136 L CA -0.664 54.259 54.840 0.139 0.000 0.854 136 L CB 0.840 42.853 42.059 -0.076 0.000 1.226 136 L HN 0.525 nan 8.230 nan 0.000 0.429 137 Y N 5.737 126.032 120.300 -0.008 0.000 2.404 137 Y HA 0.328 4.878 4.550 -0.000 0.000 0.344 137 Y C -0.176 175.711 175.900 -0.021 0.000 0.995 137 Y CA -0.220 57.877 58.100 -0.005 0.000 1.201 137 Y CB 0.412 38.855 38.460 -0.028 0.000 1.151 137 Y HN 0.490 nan 8.280 nan 0.000 0.517 138 R N 6.787 127.190 120.500 -0.162 0.000 2.393 138 R HA 0.255 4.595 4.340 -0.000 0.000 0.315 138 R C -1.553 174.621 176.300 -0.210 0.000 0.952 138 R CA -0.385 55.666 56.100 -0.083 0.000 0.842 138 R CB 0.947 31.277 30.300 0.050 0.000 1.163 138 R HN 0.871 nan 8.270 nan 0.000 0.450 139 N N 3.825 122.491 118.700 -0.058 0.000 2.372 139 N HA 0.294 5.034 4.740 -0.000 0.000 0.285 139 N C -1.260 174.249 175.510 -0.001 0.000 1.008 139 N CA -0.380 52.652 53.050 -0.031 0.000 0.880 139 N CB 1.801 40.358 38.487 0.117 0.000 1.239 139 N HN 0.587 nan 8.380 nan 0.000 0.484 140 R N 4.369 124.862 120.500 -0.012 0.000 2.686 140 R HA 0.435 4.775 4.340 -0.000 0.000 0.283 140 R C 0.460 176.764 176.300 0.006 0.000 0.978 140 R CA -0.294 55.808 56.100 0.003 0.000 0.897 140 R CB 1.117 31.418 30.300 0.001 0.000 1.192 140 R HN 0.671 nan 8.270 nan 0.000 0.457 141 L N 0.799 122.032 121.223 0.016 0.000 6.223 141 L HA -0.469 3.871 4.340 -0.000 0.000 0.053 141 L C 1.308 178.185 176.870 0.013 0.000 2.244 141 L CA 1.947 56.796 54.840 0.016 0.000 1.647 141 L CB -0.837 41.230 42.059 0.014 0.000 2.769 141 L HN 0.834 nan 8.230 nan 0.000 1.016 142 E N -0.721 119.484 120.200 0.007 0.000 2.075 142 E HA 0.022 4.371 4.350 -0.000 0.000 0.190 142 E C 1.410 178.013 176.600 0.005 0.000 0.969 142 E CA 1.102 57.506 56.400 0.007 0.000 0.815 142 E CB 0.162 29.864 29.700 0.003 0.000 0.776 142 E HN 0.339 nan 8.360 nan 0.000 0.457 143 R N 0.146 120.645 120.500 -0.002 0.000 2.519 143 R HA 0.139 4.479 4.340 -0.000 0.000 0.375 143 R C -0.187 176.100 176.300 -0.022 0.000 0.926 143 R CA -0.047 56.049 56.100 -0.007 0.000 1.166 143 R CB 0.890 31.185 30.300 -0.008 0.000 1.626 143 R HN 0.078 nan 8.270 nan 0.000 0.529 144 Q N 1.686 121.469 119.800 -0.028 0.000 2.294 144 Q HA 0.295 4.635 4.340 -0.000 0.000 0.257 144 Q C -1.155 174.790 176.000 -0.092 0.000 0.955 144 Q CA 0.011 55.783 55.803 -0.053 0.000 0.936 144 Q CB 1.281 29.996 28.738 -0.039 0.000 1.188 144 Q HN -0.131 nan 8.270 nan 0.000 0.420 145 V N 5.309 125.136 119.914 -0.144 0.000 2.443 145 V HA 0.324 4.444 4.120 -0.000 0.000 0.293 145 V C -0.976 174.933 176.094 -0.309 0.000 1.021 145 V CA -0.759 61.371 62.300 -0.282 0.000 0.848 145 V CB 1.886 33.534 31.823 -0.291 0.000 0.998 145 V HN 0.839 nan 8.190 nan 0.000 0.424 146 D N 5.862 126.049 120.400 -0.356 0.000 2.408 146 D HA 0.510 5.150 4.640 -0.000 0.000 0.243 146 D C -0.532 175.446 176.300 -0.537 0.000 1.075 146 D CA -0.156 53.589 54.000 -0.424 0.000 0.832 146 D CB 2.822 43.436 40.800 -0.310 0.000 1.162 146 D HN 0.328 nan 8.370 nan 0.000 0.515 147 I N 2.221 122.459 120.570 -0.554 0.000 2.336 147 I HA 0.324 4.494 4.170 -0.000 0.000 0.292 147 I C -0.470 175.377 176.117 -0.451 0.000 0.991 147 I CA -0.641 60.441 61.300 -0.365 0.000 1.227 147 I CB 0.716 38.603 38.000 -0.188 0.000 1.366 147 I HN 0.100 nan 8.210 nan 0.000 0.466 148 F N 4.607 124.579 119.950 0.035 0.000 2.495 148 F HA 0.773 5.300 4.527 -0.000 0.000 0.327 148 F C 0.332 176.156 175.800 0.039 0.000 1.103 148 F CA -0.582 57.489 58.000 0.120 0.000 0.949 148 F CB 1.883 41.113 39.000 0.383 0.000 1.142 148 F HN 0.415 nan 8.300 nan 0.000 0.457 149 A N 1.544 124.403 122.820 0.064 0.000 2.454 149 A HA 0.990 5.310 4.320 -0.000 0.000 0.302 149 A C -0.371 176.956 177.584 -0.428 0.000 1.079 149 A CA -0.159 51.722 52.037 -0.260 0.000 0.731 149 A CB 1.704 20.604 19.000 -0.167 0.000 1.299 149 A HN 1.181 nan 8.150 nan 0.000 0.413 150 G N 0.018 108.316 108.800 -0.836 0.000 2.325 150 G HA2 0.541 4.501 3.960 -0.000 0.000 0.295 150 G HA3 0.541 4.501 3.960 -0.000 0.000 0.295 150 G C -1.470 173.118 174.900 -0.520 0.000 1.274 150 G CA -0.021 44.734 45.100 -0.574 0.000 0.857 150 G HN 1.244 nan 8.290 nan 0.000 0.499 151 E N -0.783 119.350 120.200 -0.111 0.000 2.312 151 E HA 0.767 5.117 4.350 -0.000 0.000 0.267 151 E C -0.887 175.819 176.600 0.177 0.000 0.894 151 E CA -1.096 55.332 56.400 0.047 0.000 0.773 151 E CB 2.393 32.080 29.700 -0.022 0.000 1.241 151 E HN 0.483 nan 8.360 nan 0.000 0.432 152 R N 1.606 122.200 120.500 0.157 0.000 2.445 152 R HA 0.458 4.798 4.340 -0.000 0.000 0.308 152 R C -0.516 175.784 176.300 0.000 0.000 0.961 152 R CA -0.868 55.272 56.100 0.067 0.000 0.862 152 R CB 1.849 32.171 30.300 0.037 0.000 1.144 152 R HN 0.424 nan 8.270 nan 0.000 0.447 153 R N 2.010 122.518 120.500 0.013 0.000 2.275 153 R HA 0.256 4.596 4.340 -0.000 0.000 0.326 153 R C -1.040 175.329 176.300 0.114 0.000 0.973 153 R CA -0.683 55.450 56.100 0.055 0.000 0.854 153 R CB 1.033 31.401 30.300 0.113 0.000 1.156 153 R HN 0.463 nan 8.270 nan 0.000 0.487 154 D N 1.473 121.957 120.400 0.140 0.000 2.228 154 D HA 0.297 4.937 4.640 -0.000 0.000 0.247 154 D C -0.514 175.879 176.300 0.155 0.000 0.995 154 D CA -0.567 53.536 54.000 0.171 0.000 0.903 154 D CB 2.430 43.378 40.800 0.246 0.000 1.205 154 D HN 0.034 nan 8.370 nan 0.000 0.459 155 V N 2.547 122.542 119.914 0.134 0.000 2.347 155 V HA 0.386 4.506 4.120 -0.000 0.000 0.280 155 V C -0.146 175.987 176.094 0.065 0.000 1.021 155 V CA -0.590 61.773 62.300 0.106 0.000 0.847 155 V CB 0.913 32.794 31.823 0.096 0.000 0.990 155 V HN 0.289 nan 8.190 nan 0.000 0.444 156 L N 6.036 127.284 121.223 0.042 0.000 2.346 156 L HA 0.699 5.039 4.340 -0.000 0.000 0.274 156 L C -0.074 176.863 176.870 0.113 0.000 1.007 156 L CA -0.775 54.052 54.840 -0.021 0.000 0.818 156 L CB 2.009 43.888 42.059 -0.299 0.000 1.284 156 L HN 0.503 nan 8.230 nan 0.000 0.424 157 R N 2.155 122.722 120.500 0.112 0.000 2.562 157 R HA 0.503 4.843 4.340 -0.000 0.000 0.298 157 R C -0.692 175.681 176.300 0.122 0.000 0.961 157 R CA -1.033 55.132 56.100 0.109 0.000 0.881 157 R CB 2.004 32.306 30.300 0.004 0.000 1.159 157 R HN 0.526 nan 8.270 nan 0.000 0.450 158 R N 1.133 121.650 120.500 0.029 0.000 2.585 158 R HA 0.161 4.501 4.340 -0.000 0.000 0.275 158 R C -0.327 175.826 176.300 -0.244 0.000 1.018 158 R CA 0.445 56.339 56.100 -0.343 0.000 1.072 158 R CB 0.544 30.690 30.300 -0.257 0.000 0.953 158 R HN 0.634 nan 8.270 nan 0.000 0.419 159 A N 1.915 124.548 122.820 -0.311 0.000 2.498 159 A HA 0.190 4.510 4.320 -0.000 0.000 0.298 159 A C -1.081 176.406 177.584 -0.161 0.000 1.075 159 A CA -0.770 51.164 52.037 -0.172 0.000 0.714 159 A CB 1.771 20.706 19.000 -0.108 0.000 1.299 159 A HN 0.607 nan 8.150 nan 0.000 0.407 160 D N 1.478 121.814 120.400 -0.106 0.000 2.631 160 D HA 0.323 4.963 4.640 -0.000 0.000 0.227 160 D C -0.313 175.953 176.300 -0.056 0.000 1.146 160 D CA 0.135 54.086 54.000 -0.082 0.000 1.009 160 D CB -0.419 40.341 40.800 -0.066 0.000 1.057 160 D HN 0.593 nan 8.370 nan 0.000 0.509 161 N N -0.032 118.640 118.700 -0.047 0.000 2.831 161 N HA 0.218 4.958 4.740 -0.000 0.000 0.276 161 N C 0.403 175.914 175.510 0.002 0.000 1.416 161 N CA -0.761 52.279 53.050 -0.017 0.000 0.799 161 N CB 0.098 38.582 38.487 -0.005 0.000 1.554 161 N HN -0.249 nan 8.380 nan 0.000 0.541 162 N N -0.846 117.864 118.700 0.016 0.000 2.443 162 N HA -0.004 4.736 4.740 -0.000 0.000 0.184 162 N C 0.541 176.085 175.510 0.055 0.000 1.037 162 N CA 0.978 54.042 53.050 0.024 0.000 0.896 162 N CB -0.190 38.308 38.487 0.017 0.000 0.959 162 N HN 0.442 nan 8.380 nan 0.000 0.442 163 L N -1.923 119.364 121.223 0.107 0.000 2.638 163 L HA 0.378 4.718 4.340 -0.000 0.000 0.232 163 L C 1.570 178.641 176.870 0.334 0.000 1.099 163 L CA 0.360 55.334 54.840 0.224 0.000 0.883 163 L CB 0.023 42.235 42.059 0.254 0.000 1.136 163 L HN 0.220 nan 8.230 nan 0.000 0.492 164 G N -1.028 107.841 108.800 0.116 0.000 2.199 164 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 164 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 164 G C 0.216 174.791 174.900 -0.541 0.000 0.982 164 G CA 0.124 45.133 45.100 -0.152 0.000 0.632 164 G HN 0.179 nan 8.290 nan 0.000 0.529 165 F N 0.405 120.300 119.950 -0.091 0.000 2.645 165 F HA 0.690 5.217 4.527 -0.000 0.000 0.310 165 F C 0.358 176.047 175.800 -0.185 0.000 1.102 165 F CA -0.261 57.548 58.000 -0.318 0.000 0.952 165 F CB 2.042 40.490 39.000 -0.920 0.000 1.326 165 F HN 0.365 nan 8.300 nan 0.000 0.456 166 S N 0.834 116.533 115.700 -0.002 0.000 2.600 166 S HA 0.828 5.298 4.470 -0.000 0.000 0.300 166 S C -1.016 173.566 174.600 -0.029 0.000 1.087 166 S CA -0.839 57.356 58.200 -0.007 0.000 0.965 166 S CB 1.692 64.866 63.200 -0.044 0.000 1.089 166 S HN 0.488 nan 8.310 nan 0.000 0.496 167 I N 1.813 122.375 120.570 -0.014 0.000 2.312 167 I HA 0.450 4.620 4.170 -0.000 0.000 0.290 167 I C 0.982 177.108 176.117 0.015 0.000 1.008 167 I CA -0.847 60.465 61.300 0.019 0.000 1.226 167 I CB 1.284 39.325 38.000 0.069 0.000 1.371 167 I HN 0.909 nan 8.210 nan 0.000 0.468 168 A N 6.401 129.245 122.820 0.040 0.000 1.997 168 A HA 0.242 4.562 4.320 -0.000 0.000 0.212 168 A C 0.810 178.456 177.584 0.105 0.000 1.178 168 A CA 0.800 52.867 52.037 0.051 0.000 0.698 168 A CB 0.362 19.383 19.000 0.036 0.000 0.842 168 A HN 0.605 nan 8.150 nan 0.000 0.458 169 K N -0.562 119.916 120.400 0.130 0.000 2.525 169 K HA 0.452 4.772 4.320 -0.000 0.000 0.254 169 K C -1.397 175.308 176.600 0.175 0.000 0.934 169 K CA -0.420 55.970 56.287 0.171 0.000 0.802 169 K CB 2.450 35.049 32.500 0.165 0.000 1.295 169 K HN 0.315 nan 8.250 nan 0.000 0.433 170 R N 1.134 121.738 120.500 0.174 0.000 2.514 170 R HA 0.371 4.711 4.340 -0.000 0.000 0.296 170 R C -1.298 175.000 176.300 -0.003 0.000 1.012 170 R CA -0.226 55.944 56.100 0.116 0.000 0.897 170 R CB 1.556 31.964 30.300 0.179 0.000 1.184 170 R HN 0.509 nan 8.270 nan 0.000 0.440 171 T N 6.056 120.623 114.554 0.021 0.000 2.770 171 T HA 0.438 4.788 4.350 -0.000 0.000 0.283 171 T C -0.294 174.328 174.700 -0.129 0.000 0.988 171 T CA -0.391 61.692 62.100 -0.029 0.000 0.957 171 T CB 0.661 69.588 68.868 0.100 0.000 0.930 171 T HN 0.416 nan 8.240 nan 0.000 0.443 172 I N 4.210 124.646 120.570 -0.225 0.000 2.328 172 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 172 I C -0.209 175.784 176.117 -0.207 0.000 1.012 172 I CA -0.379 60.820 61.300 -0.169 0.000 1.195 172 I CB 0.929 38.789 38.000 -0.232 0.000 1.350 172 I HN 0.384 nan 8.210 nan 0.000 0.464 173 L N 7.046 128.174 121.223 -0.159 0.000 2.270 173 L HA 0.419 4.759 4.340 -0.000 0.000 0.286 173 L C -0.442 176.410 176.870 -0.030 0.000 1.059 173 L CA -0.535 54.229 54.840 -0.127 0.000 0.839 173 L CB 0.715 42.647 42.059 -0.211 0.000 1.221 173 L HN 0.446 nan 8.230 nan 0.000 0.431 174 L N 3.264 124.473 121.223 -0.023 0.000 2.312 174 L HA 0.295 4.635 4.340 -0.000 0.000 0.281 174 L C 0.139 177.000 176.870 -0.015 0.000 1.070 174 L CA 0.059 54.876 54.840 -0.038 0.000 0.805 174 L CB 1.051 43.058 42.059 -0.086 0.000 1.174 174 L HN 0.397 nan 8.230 nan 0.000 0.434 175 D N 6.067 126.445 120.400 -0.037 0.000 2.551 175 D HA 0.461 5.101 4.640 -0.000 0.000 0.223 175 D C -0.496 175.790 176.300 -0.023 0.000 1.144 175 D CA 0.341 54.322 54.000 -0.032 0.000 1.025 175 D CB 0.385 41.152 40.800 -0.055 0.000 1.085 175 D HN 0.590 nan 8.370 nan 0.000 0.506 176 A N 0.567 123.376 122.820 -0.017 0.000 2.582 176 A HA 0.451 4.770 4.320 -0.000 0.000 0.297 176 A C 0.596 178.177 177.584 -0.004 0.000 1.059 176 A CA -0.564 51.465 52.037 -0.013 0.000 0.705 176 A CB 1.049 20.046 19.000 -0.005 0.000 1.279 176 A HN 0.225 nan 8.150 nan 0.000 0.404 177 S N 0.637 116.334 115.700 -0.005 0.000 2.500 177 S HA 0.234 4.704 4.470 -0.000 0.000 0.174 177 S C 0.789 175.414 174.600 0.041 0.000 0.857 177 S CA 1.017 59.223 58.200 0.010 0.000 0.905 177 S CB -0.679 62.516 63.200 -0.009 0.000 0.819 177 S HN 0.914 nan 8.310 nan 0.000 0.557 178 T N 4.277 118.843 114.554 0.020 0.000 2.853 178 T HA 0.349 4.698 4.350 -0.000 0.000 0.298 178 T C -0.438 174.265 174.700 0.005 0.000 0.978 178 T CA -0.272 61.841 62.100 0.022 0.000 1.152 178 T CB -0.036 68.835 68.868 0.004 0.000 0.914 178 T HN 0.126 nan 8.240 nan 0.000 0.539 179 L N 4.657 125.884 121.223 0.007 0.000 2.410 179 L HA 0.154 4.493 4.340 -0.000 0.000 0.273 179 L C 1.375 178.235 176.870 -0.017 0.000 1.144 179 L CA 0.148 54.982 54.840 -0.011 0.000 0.863 179 L CB 0.030 42.077 42.059 -0.021 0.000 1.140 179 L HN 0.686 nan 8.230 nan 0.000 0.463 180 L N 1.021 122.210 121.223 -0.056 0.000 2.492 180 L HA 0.056 4.396 4.340 -0.000 0.000 0.223 180 L C 1.239 178.058 176.870 -0.085 0.000 1.132 180 L CA 0.227 55.016 54.840 -0.085 0.000 0.850 180 L CB -0.259 41.723 42.059 -0.129 0.000 0.966 180 L HN 0.677 nan 8.230 nan 0.000 0.454 181 S N 0.945 116.613 115.700 -0.053 0.000 2.586 181 S HA 0.077 4.547 4.470 -0.000 0.000 0.274 181 S C 1.373 175.999 174.600 0.044 0.000 1.281 181 S CA -0.712 57.497 58.200 0.014 0.000 1.035 181 S CB 0.861 64.177 63.200 0.194 0.000 0.962 181 S HN 0.379 nan 8.310 nan 0.000 0.512 182 N N 2.902 121.620 118.700 0.031 0.000 2.309 182 N HA -0.099 4.641 4.740 -0.000 0.000 0.182 182 N C 0.096 175.628 175.510 0.036 0.000 1.018 182 N CA 1.011 54.076 53.050 0.025 0.000 0.876 182 N CB -0.874 37.621 38.487 0.014 0.000 0.972 182 N HN 0.778 nan 8.380 nan 0.000 0.434 183 N N -0.990 117.747 118.700 0.061 0.000 2.853 183 N HA 0.354 5.094 4.740 -0.000 0.000 0.258 183 N C -1.583 173.975 175.510 0.080 0.000 1.444 183 N CA -0.903 52.176 53.050 0.048 0.000 0.837 183 N CB 0.888 39.390 38.487 0.025 0.000 1.489 183 N HN -0.022 nan 8.380 nan 0.000 0.529 184 L N 1.091 122.335 121.223 0.035 0.000 2.679 184 L HA 0.376 4.716 4.340 -0.000 0.000 0.238 184 L C 0.574 177.456 176.870 0.019 0.000 1.330 184 L CA -0.466 54.415 54.840 0.068 0.000 0.935 184 L CB 0.713 42.866 42.059 0.157 0.000 1.243 184 L HN 0.811 nan 8.230 nan 0.000 0.484 185 S N -0.440 115.225 115.700 -0.059 0.000 2.650 185 S HA 0.111 4.581 4.470 -0.000 0.000 0.219 185 S C 0.733 175.160 174.600 -0.288 0.000 0.960 185 S CA -0.351 57.759 58.200 -0.151 0.000 0.925 185 S CB -0.040 63.108 63.200 -0.086 0.000 0.775 185 S HN 0.521 nan 8.310 nan 0.000 0.525 186 M N 0.032 119.452 119.600 -0.300 0.000 2.573 186 M HA 0.641 5.121 4.480 -0.000 0.000 0.309 186 M C -1.470 174.487 176.300 -0.572 0.000 1.202 186 M CA -0.939 54.118 55.300 -0.405 0.000 0.975 186 M CB -0.012 32.331 32.600 -0.428 0.000 1.600 186 M HN -0.001 nan 8.290 nan 0.000 0.479 187 F N 1.153 120.920 119.950 -0.305 0.000 2.443 187 F HA 0.613 5.140 4.527 -0.000 0.000 0.335 187 F C -0.507 175.079 175.800 -0.356 0.000 1.104 187 F CA -0.355 57.432 58.000 -0.355 0.000 1.013 187 F CB 1.356 39.922 39.000 -0.723 0.000 1.136 187 F HN 0.453 nan 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