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 1tbq_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETWEVQPSVL QVVNLPLVER DATA SEQUENCE PVcKASTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDRL GS 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.133 176.117 0.027 0.000 1.063 16 I CA 0.000 61.318 61.300 0.031 0.000 1.566 16 I CB 0.000 38.005 38.000 0.008 0.000 1.214 17 V N 5.891 125.829 119.914 0.040 0.000 2.732 17 V HA 0.228 4.348 4.120 -0.001 0.000 0.297 17 V C 0.888 177.005 176.094 0.038 0.000 1.060 17 V CA -0.127 62.193 62.300 0.034 0.000 1.038 17 V CB 1.176 33.021 31.823 0.038 0.000 1.003 17 V HN 0.852 nan 8.190 nan 0.000 0.481 18 E N 1.586 121.801 120.200 0.026 0.000 2.328 18 E HA -0.203 4.146 4.350 -0.001 0.000 0.233 18 E C 0.389 177.006 176.600 0.029 0.000 1.219 18 E CA 0.999 57.413 56.400 0.025 0.000 0.717 18 E CB -0.872 28.846 29.700 0.030 0.000 1.210 18 E HN 0.998 nan 8.360 nan 0.000 0.381 19 G N -0.194 108.618 108.800 0.019 0.000 3.075 19 G HA2 0.237 4.196 3.960 -0.001 0.000 0.253 19 G HA3 0.237 4.196 3.960 -0.001 0.000 0.253 19 G C -1.180 173.721 174.900 0.002 0.000 1.353 19 G CA -0.350 44.758 45.100 0.014 0.000 1.051 19 G HN -0.162 nan 8.290 nan 0.000 0.553 20 Q N -0.489 119.307 119.800 -0.006 0.000 2.423 20 Q HA 0.388 4.728 4.340 -0.001 0.000 0.278 20 Q C -1.098 174.890 176.000 -0.020 0.000 1.097 20 Q CA -1.020 54.779 55.803 -0.008 0.000 0.809 20 Q CB 1.656 30.393 28.738 -0.003 0.000 1.391 20 Q HN -0.120 nan 8.270 nan 0.000 0.428 21 D N 1.290 121.685 120.400 -0.008 0.000 2.506 21 D HA 0.186 4.825 4.640 -0.001 0.000 0.234 21 D C -0.128 176.158 176.300 -0.022 0.000 1.143 21 D CA 0.602 54.598 54.000 -0.007 0.000 0.871 21 D CB 0.744 41.569 40.800 0.042 0.000 1.190 21 D HN 0.672 nan 8.370 nan 0.000 0.459 22 A N 2.574 125.350 122.820 -0.073 0.000 2.272 22 A HA 0.326 4.645 4.320 -0.001 0.000 0.275 22 A C 0.480 178.089 177.584 0.041 0.000 1.096 22 A CA -0.408 51.575 52.037 -0.090 0.000 0.822 22 A CB 0.515 19.382 19.000 -0.222 0.000 1.088 22 A HN 0.550 nan 8.150 nan 0.000 0.495 23 E N -0.851 119.364 120.200 0.026 0.000 2.267 23 E HA 0.461 4.811 4.350 -0.001 0.000 0.258 23 E C -1.034 175.661 176.600 0.158 0.000 1.074 23 E CA -0.895 55.558 56.400 0.089 0.000 0.915 23 E CB 1.287 30.988 29.700 0.002 0.000 1.186 23 E HN 0.325 nan 8.360 nan 0.000 0.439 24 V N 1.510 121.501 119.914 0.128 0.000 2.455 24 V HA 0.320 4.440 4.120 -0.001 0.000 0.273 24 V C 1.084 177.218 176.094 0.067 0.000 1.045 24 V CA 1.059 63.459 62.300 0.166 0.000 0.976 24 V CB 0.280 32.149 31.823 0.077 0.000 0.993 24 V HN 1.017 nan 8.190 nan 0.000 0.475 25 G N 3.892 112.729 108.800 0.063 0.000 2.141 25 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.242 25 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.242 25 G C 0.554 175.303 174.900 -0.252 0.000 0.982 25 G CA 0.427 45.460 45.100 -0.112 0.000 0.662 25 G HN 0.751 nan 8.290 nan 0.000 0.527 26 L N 1.191 122.267 121.223 -0.245 0.000 2.056 26 L HA 0.148 4.487 4.340 -0.001 0.000 0.207 26 L C 0.670 177.153 176.870 -0.645 0.000 1.078 26 L CA 1.120 55.739 54.840 -0.369 0.000 0.749 26 L CB 0.444 42.338 42.059 -0.275 0.000 0.901 26 L HN -0.186 nan 8.230 nan 0.000 0.433 27 S N 0.427 115.722 115.700 -0.676 0.000 2.130 27 S HA 0.460 4.930 4.470 -0.001 0.000 0.165 27 S C -1.775 172.236 174.600 -0.982 0.000 1.677 27 S CA -0.884 56.646 58.200 -1.116 0.000 1.227 27 S CB 0.381 63.121 63.200 -0.768 0.000 1.115 27 S HN -0.075 nan 8.310 nan 0.000 0.452 28 P HA -0.044 nan 4.420 nan 0.000 0.225 28 P C 0.601 177.817 177.300 -0.139 0.000 1.148 28 P CA 0.707 63.578 63.100 -0.381 0.000 0.779 28 P CB -0.047 31.526 31.700 -0.212 0.000 0.780 29 W N -2.491 118.835 121.300 0.043 0.000 3.220 29 W HA 0.332 4.991 4.660 -0.001 0.000 0.328 29 W C 0.350 176.912 176.519 0.072 0.000 1.205 29 W CA -0.280 57.106 57.345 0.069 0.000 1.773 29 W CB -1.159 28.340 29.460 0.066 0.000 1.086 29 W HN -0.277 nan 8.180 nan 0.000 0.622 30 Q N 2.628 122.397 119.800 -0.052 0.000 2.388 30 Q HA 0.110 4.450 4.340 -0.001 0.000 0.246 30 Q C -0.184 175.925 176.000 0.183 0.000 1.246 30 Q CA 0.262 56.085 55.803 0.033 0.000 0.895 30 Q CB 0.620 29.236 28.738 -0.204 0.000 1.510 30 Q HN 0.073 nan 8.270 nan 0.000 0.503 31 V N 4.074 124.133 119.914 0.242 0.000 2.686 31 V HA 0.337 4.457 4.120 -0.001 0.000 0.295 31 V C 0.413 176.714 176.094 0.344 0.000 1.057 31 V CA -0.320 62.140 62.300 0.267 0.000 1.012 31 V CB 1.552 33.506 31.823 0.219 0.000 1.006 31 V HN 0.681 nan 8.190 nan 0.000 0.477 32 M N 4.721 124.525 119.600 0.340 0.000 2.294 32 M HA 0.469 4.948 4.480 -0.001 0.000 0.335 32 M C -1.418 175.018 176.300 0.226 0.000 1.079 32 M CA -0.599 54.907 55.300 0.344 0.000 0.982 32 M CB 1.200 33.910 32.600 0.183 0.000 1.651 32 M HN 0.441 nan 8.290 nan 0.000 0.437 33 L N 5.755 127.110 121.223 0.220 0.000 2.255 33 L HA 0.407 4.747 4.340 -0.001 0.000 0.289 33 L C -1.492 175.496 176.870 0.197 0.000 1.046 33 L CA -0.104 54.839 54.840 0.172 0.000 0.816 33 L CB 0.748 42.879 42.059 0.121 0.000 1.197 33 L HN 0.712 nan 8.230 nan 0.000 0.427 34 F N 4.852 124.817 119.950 0.024 0.000 2.427 34 F HA 0.424 4.951 4.527 -0.001 0.000 0.346 34 F C 0.593 176.394 175.800 0.001 0.000 1.120 34 F CA -0.648 57.354 58.000 0.004 0.000 1.033 34 F CB 1.151 40.141 39.000 -0.017 0.000 1.126 34 F HN 0.431 nan 8.300 nan 0.000 0.462 35 R N 4.570 124.835 120.500 -0.391 0.000 2.539 35 R HA 0.166 4.506 4.340 -0.001 0.000 0.275 35 R C 0.841 177.016 176.300 -0.209 0.000 1.077 35 R CA -0.209 55.742 56.100 -0.248 0.000 1.097 35 R CB 0.915 31.049 30.300 -0.276 0.000 1.018 35 R HN 0.799 nan 8.270 nan 0.000 0.483 36 K N 2.376 122.747 120.400 -0.048 0.000 2.432 36 K HA 0.069 4.388 4.320 -0.001 0.000 0.196 36 K C -1.546 175.048 176.600 -0.009 0.000 1.038 36 K CA -0.199 56.105 56.287 0.027 0.000 0.986 36 K CB -0.438 32.079 32.500 0.028 0.000 0.782 36 K HN 0.576 nan 8.250 nan 0.000 0.485 37 P HA -0.121 nan 4.420 nan 0.000 0.269 37 P C -0.192 177.012 177.300 -0.160 0.000 1.200 37 P CA 0.335 63.382 63.100 -0.088 0.000 0.779 37 P CB 0.643 32.292 31.700 -0.085 0.000 0.841 38 Q N 1.613 121.351 119.800 -0.104 0.000 2.641 38 Q HA 0.177 4.517 4.340 -0.001 0.000 0.225 38 Q C 0.245 175.996 176.000 -0.415 0.000 1.309 38 Q CA 0.354 56.069 55.803 -0.147 0.000 0.935 38 Q CB -0.623 28.273 28.738 0.263 0.000 1.557 38 Q HN 0.125 nan 8.270 nan 0.000 0.563 39 E N 0.240 119.943 120.200 -0.828 0.000 2.378 39 E HA 0.446 4.795 4.350 -0.001 0.000 0.265 39 E C -1.239 174.928 176.600 -0.721 0.000 0.932 39 E CA -1.350 54.709 56.400 -0.568 0.000 0.795 39 E CB 1.927 31.469 29.700 -0.263 0.000 1.296 39 E HN 0.259 nan 8.360 nan 0.000 0.438 40 L N 2.305 123.391 121.223 -0.228 0.000 2.349 40 L HA 0.186 4.525 4.340 -0.001 0.000 0.275 40 L C -0.250 176.604 176.870 -0.028 0.000 1.115 40 L CA 0.124 54.944 54.840 -0.032 0.000 0.820 40 L CB 0.394 42.526 42.059 0.122 0.000 1.135 40 L HN 0.108 nan 8.230 nan 0.000 0.445 41 L N 3.990 125.219 121.223 0.010 0.000 2.453 41 L HA 0.341 4.681 4.340 -0.001 0.000 0.190 41 L C 0.180 177.091 176.870 0.069 0.000 1.093 41 L CA 0.349 55.197 54.840 0.014 0.000 0.834 41 L CB 0.414 42.468 42.059 -0.008 0.000 1.090 41 L HN 0.383 nan 8.230 nan 0.000 0.489 42 c N -3.100 115.563 118.600 0.105 0.000 3.188 42 c HA 0.765 5.335 4.570 -0.001 0.000 0.375 42 c C 0.205 174.410 174.090 0.192 0.000 2.362 42 c CA -0.569 55.837 56.329 0.128 0.000 1.150 42 c CB 0.793 43.338 42.510 0.058 0.000 2.728 42 c HN 0.434 nan 8.230 nan 0.000 0.419 43 G N -0.628 108.282 108.800 0.183 0.000 2.816 43 G HA2 0.971 4.931 3.960 -0.001 0.000 0.288 43 G HA3 0.971 4.931 3.960 -0.001 0.000 0.288 43 G C -1.155 173.856 174.900 0.186 0.000 1.334 43 G CA 0.238 45.471 45.100 0.223 0.000 0.978 43 G HN 1.666 nan 8.290 nan 0.000 0.493 44 A N -0.936 122.007 122.820 0.205 0.000 2.493 44 A HA 0.904 5.224 4.320 -0.001 0.000 0.300 44 A C -0.434 177.289 177.584 0.233 0.000 1.152 44 A CA 0.200 52.357 52.037 0.200 0.000 0.643 44 A CB 0.987 20.098 19.000 0.185 0.000 1.316 44 A HN 2.036 nan 8.150 nan 0.000 0.469 45 S N -0.988 114.855 115.700 0.237 0.000 2.599 45 S HA 0.783 5.252 4.470 -0.001 0.000 0.287 45 S C -1.221 173.531 174.600 0.252 0.000 1.105 45 S CA -0.578 57.788 58.200 0.276 0.000 0.899 45 S CB 1.530 64.873 63.200 0.238 0.000 1.100 45 S HN 1.449 nan 8.310 nan 0.000 0.482 46 L N 2.026 123.419 121.223 0.284 0.000 2.305 46 L HA 0.585 4.925 4.340 -0.001 0.000 0.284 46 L C 0.355 177.341 176.870 0.193 0.000 1.013 46 L CA -0.627 54.357 54.840 0.241 0.000 0.819 46 L CB 1.059 43.268 42.059 0.250 0.000 1.227 46 L HN 0.900 nan 8.230 nan 0.000 0.417 47 I N 0.712 121.388 120.570 0.176 0.000 4.035 47 I HA 0.403 4.572 4.170 -0.001 0.000 0.321 47 I C 0.340 176.529 176.117 0.119 0.000 1.289 47 I CA 0.152 61.527 61.300 0.125 0.000 1.236 47 I CB 0.272 38.342 38.000 0.117 0.000 1.076 47 I HN 0.561 nan 8.210 nan 0.000 0.418 48 S N 0.502 116.297 115.700 0.160 0.000 2.636 48 S HA 0.198 4.668 4.470 -0.001 0.000 0.268 48 S C -0.087 174.583 174.600 0.116 0.000 1.159 48 S CA -0.057 58.223 58.200 0.133 0.000 0.815 48 S CB 1.133 64.457 63.200 0.207 0.000 1.130 48 S HN 0.255 nan 8.310 nan 0.000 0.471 49 D N 0.491 120.936 120.400 0.075 0.000 2.351 49 D HA -0.130 4.509 4.640 -0.001 0.000 0.216 49 D C 1.334 177.653 176.300 0.031 0.000 0.968 49 D CA 1.297 55.327 54.000 0.050 0.000 0.899 49 D CB -0.284 40.535 40.800 0.031 0.000 0.907 49 D HN 0.725 nan 8.370 nan 0.000 0.514 50 R N -2.119 118.398 120.500 0.028 0.000 2.517 50 R HA 0.206 4.546 4.340 -0.001 0.000 0.265 50 R C -0.336 175.830 176.300 -0.223 0.000 0.921 50 R CA -0.561 55.473 56.100 -0.110 0.000 1.054 50 R CB -0.281 29.907 30.300 -0.187 0.000 1.340 50 R HN 0.044 nan 8.270 nan 0.000 0.551 51 W N 1.460 122.793 121.300 0.055 0.000 2.520 51 W HA 0.570 5.230 4.660 -0.001 0.000 0.323 51 W C -0.623 175.946 176.519 0.083 0.000 1.062 51 W CA -0.650 56.736 57.345 0.068 0.000 1.215 51 W CB 2.122 31.615 29.460 0.056 0.000 1.340 51 W HN -0.307 nan 8.180 nan 0.000 0.516 52 V N 4.723 124.864 119.914 0.378 0.000 2.656 52 V HA 0.458 4.578 4.120 -0.001 0.000 0.307 52 V C -1.062 175.212 176.094 0.299 0.000 1.051 52 V CA -1.104 61.363 62.300 0.277 0.000 0.893 52 V CB 1.799 33.737 31.823 0.191 0.000 0.999 52 V HN 0.337 nan 8.190 nan 0.000 0.426 53 L N 4.848 126.221 121.223 0.251 0.000 2.322 53 L HA 0.910 5.249 4.340 -0.001 0.000 0.281 53 L C 0.176 177.170 176.870 0.207 0.000 1.014 53 L CA 0.682 55.665 54.840 0.238 0.000 0.815 53 L CB 2.037 44.226 42.059 0.217 0.000 1.247 53 L HN 0.925 nan 8.230 nan 0.000 0.421 54 T N 1.681 116.350 114.554 0.192 0.000 2.565 54 T HA 0.849 5.199 4.350 -0.001 0.000 0.266 54 T C -0.862 173.906 174.700 0.113 0.000 0.905 54 T CA -0.424 61.760 62.100 0.141 0.000 1.122 54 T CB 0.931 69.856 68.868 0.095 0.000 1.437 54 T HN 0.688 nan 8.240 nan 0.000 0.506 55 A N -0.112 122.732 122.820 0.039 0.000 2.303 55 A HA 0.789 5.108 4.320 -0.001 0.000 0.320 55 A C 1.359 178.865 177.584 -0.131 0.000 1.192 55 A CA -0.219 51.825 52.037 0.011 0.000 0.821 55 A CB 0.627 19.666 19.000 0.064 0.000 1.188 55 A HN 1.136 nan 8.150 nan 0.000 0.492 56 A N 1.888 124.593 122.820 -0.192 0.000 1.927 56 A HA -0.251 4.069 4.320 -0.001 0.000 0.220 56 A C 1.836 179.188 177.584 -0.387 0.000 1.185 56 A CA 2.124 53.919 52.037 -0.403 0.000 0.639 56 A CB -1.189 17.270 19.000 -0.903 0.000 0.820 56 A HN 1.228 nan 8.150 nan 0.000 0.451 57 H N -1.445 117.461 119.070 -0.274 0.000 2.557 57 H HA -0.099 4.456 4.556 -0.001 0.000 0.287 57 H C 1.680 177.015 175.328 0.012 0.000 1.043 57 H CA 1.386 57.433 56.048 -0.003 0.000 1.226 57 H CB -0.864 28.992 29.762 0.156 0.000 1.361 57 H HN 0.447 nan 8.280 nan 0.000 0.592 58 c N 0.857 119.170 118.600 -0.478 0.000 2.495 58 c HA 0.260 4.829 4.570 -0.001 0.000 0.275 58 c C 1.432 175.451 174.090 -0.118 0.000 1.392 58 c CA -0.218 55.933 56.329 -0.297 0.000 1.766 58 c CB -0.615 41.748 42.510 -0.244 0.000 1.933 58 c HN 0.343 nan 8.230 nan 0.000 0.519 59 L N -0.294 120.871 121.223 -0.098 0.000 2.271 59 L HA 0.499 4.839 4.340 -0.001 0.000 0.265 59 L C 0.648 177.500 176.870 -0.029 0.000 1.013 59 L CA -0.221 54.590 54.840 -0.048 0.000 0.820 59 L CB 1.138 43.178 42.059 -0.032 0.000 1.352 59 L HN 0.058 nan 8.230 nan 0.000 0.443 60 T N -1.436 113.109 114.554 -0.016 0.000 2.884 60 T HA 0.114 4.464 4.350 -0.001 0.000 0.277 60 T C 1.516 176.204 174.700 -0.021 0.000 0.976 60 T CA -1.045 61.044 62.100 -0.018 0.000 0.956 60 T CB 0.572 69.430 68.868 -0.016 0.000 1.113 60 T HN -0.094 nan 8.240 nan 0.000 0.554 61 V N -0.333 119.564 119.914 -0.029 0.000 2.490 61 V HA -0.085 4.034 4.120 -0.001 0.000 0.250 61 V C 0.701 176.784 176.094 -0.019 0.000 1.061 61 V CA 1.236 63.518 62.300 -0.030 0.000 1.064 61 V CB -1.159 30.637 31.823 -0.045 0.000 0.670 61 V HN 0.132 nan 8.190 nan 0.000 0.461 62 D N 0.523 120.913 120.400 -0.017 0.000 2.352 62 D HA -0.021 4.618 4.640 -0.001 0.000 0.232 62 D C 1.119 177.413 176.300 -0.009 0.000 1.055 62 D CA 0.951 54.943 54.000 -0.012 0.000 0.891 62 D CB -0.033 40.760 40.800 -0.013 0.000 0.897 62 D HN 0.638 nan 8.370 nan 0.000 0.529 63 D N 0.111 120.505 120.400 -0.010 0.000 2.433 63 D HA 0.130 4.769 4.640 -0.001 0.000 0.211 63 D C 0.639 176.935 176.300 -0.006 0.000 1.114 63 D CA 0.131 54.123 54.000 -0.012 0.000 0.837 63 D CB 1.350 42.138 40.800 -0.020 0.000 0.984 63 D HN 0.228 nan 8.370 nan 0.000 0.505 64 L N -1.883 119.345 121.223 0.009 0.000 2.671 64 L HA 0.567 4.907 4.340 -0.001 0.000 0.259 64 L C -1.389 175.516 176.870 0.058 0.000 1.021 64 L CA -1.123 53.737 54.840 0.033 0.000 0.871 64 L CB 1.678 43.752 42.059 0.024 0.000 1.472 64 L HN -0.345 nan 8.230 nan 0.000 0.410 65 L N 0.635 121.925 121.223 0.111 0.000 2.309 65 L HA 0.884 5.223 4.340 -0.001 0.000 0.261 65 L C -0.760 176.183 176.870 0.121 0.000 1.021 65 L CA -1.238 53.665 54.840 0.105 0.000 0.823 65 L CB 2.287 44.420 42.059 0.123 0.000 1.366 65 L HN 0.409 nan 8.230 nan 0.000 0.423 66 V N 0.946 120.908 119.914 0.080 0.000 2.769 66 V HA 0.615 4.734 4.120 -0.001 0.000 0.312 66 V C -0.402 175.724 176.094 0.054 0.000 1.058 66 V CA -0.699 61.652 62.300 0.086 0.000 0.952 66 V CB 2.074 33.940 31.823 0.072 0.000 1.019 66 V HN 0.655 nan 8.190 nan 0.000 0.445 67 R N 3.556 124.091 120.500 0.058 0.000 2.515 67 R HA 0.633 4.972 4.340 -0.001 0.000 0.291 67 R C -1.842 174.491 176.300 0.056 0.000 1.046 67 R CA -0.532 55.572 56.100 0.007 0.000 0.914 67 R CB 2.025 32.268 30.300 -0.096 0.000 1.191 67 R HN 0.529 nan 8.270 nan 0.000 0.435 68 I N -0.281 120.324 120.570 0.059 0.000 2.740 68 I HA 0.507 4.676 4.170 -0.001 0.000 0.303 68 I C 1.112 177.275 176.117 0.077 0.000 1.044 68 I CA -0.297 61.063 61.300 0.101 0.000 1.064 68 I CB 2.113 40.180 38.000 0.111 0.000 1.249 68 I HN 0.806 nan 8.210 nan 0.000 0.433 69 G N 1.956 110.823 108.800 0.112 0.000 2.132 69 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.234 69 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.234 69 G C 0.250 175.186 174.900 0.060 0.000 0.989 69 G CA -0.380 44.777 45.100 0.095 0.000 0.676 69 G HN 0.460 nan 8.290 nan 0.000 0.522 70 K N -0.833 119.638 120.400 0.118 0.000 2.098 70 K HA 0.519 4.838 4.320 -0.001 0.000 0.257 70 K C 0.768 177.562 176.600 0.323 0.000 0.999 70 K CA -0.569 55.781 56.287 0.105 0.000 0.924 70 K CB 1.303 33.745 32.500 -0.097 0.000 1.028 70 K HN 0.314 nan 8.250 nan 0.000 0.466 71 H N -0.470 118.704 119.070 0.173 0.000 1.920 71 H HA 0.062 4.618 4.556 -0.001 0.000 0.186 71 H C -0.140 175.357 175.328 0.282 0.000 0.924 71 H CA 0.077 56.270 56.048 0.243 0.000 1.039 71 H CB 0.681 30.491 29.762 0.080 0.000 1.126 71 H HN 0.508 nan 8.280 nan 0.000 0.379 72 S N 1.552 117.416 115.700 0.274 0.000 2.505 72 S HA 0.094 4.563 4.470 -0.001 0.000 0.276 72 S C 1.291 175.821 174.600 -0.117 0.000 1.274 72 S CA -0.464 57.817 58.200 0.134 0.000 1.053 72 S CB 0.480 63.718 63.200 0.062 0.000 0.919 72 S HN 0.587 nan 8.310 nan 0.000 0.490 73 R N 3.533 123.902 120.500 -0.218 0.000 2.339 73 R HA -0.024 4.315 4.340 -0.001 0.000 0.199 73 R C 0.813 176.916 176.300 -0.329 0.000 1.018 73 R CA 0.274 55.997 56.100 -0.628 0.000 1.036 73 R CB 0.065 30.061 30.300 -0.507 0.000 0.899 73 R HN 0.455 nan 8.270 nan 0.000 0.473 74 T N -2.228 112.222 114.554 -0.174 0.000 3.105 74 T HA 0.074 4.423 4.350 -0.001 0.000 0.257 74 T C 1.411 176.061 174.700 -0.085 0.000 0.949 74 T CA -0.714 61.329 62.100 -0.095 0.000 0.959 74 T CB 0.285 69.141 68.868 -0.019 0.000 1.205 74 T HN -0.279 nan 8.240 nan 0.000 0.496 75 R N 1.076 121.529 120.500 -0.079 0.000 2.491 75 R HA 0.297 4.637 4.340 -0.001 0.000 0.283 75 R C 0.406 176.653 176.300 -0.089 0.000 1.072 75 R CA -0.252 55.812 56.100 -0.060 0.000 1.048 75 R CB 0.593 30.857 30.300 -0.060 0.000 0.983 75 R HN 0.245 nan 8.270 nan 0.000 0.450 76 Y N 2.950 123.174 120.300 -0.127 0.000 2.414 76 Y HA -0.011 4.538 4.550 -0.001 0.000 0.421 76 Y C 1.418 177.249 175.900 -0.116 0.000 1.365 76 Y CA 0.261 58.275 58.100 -0.143 0.000 1.949 76 Y CB 0.462 38.846 38.460 -0.128 0.000 1.747 76 Y HN 0.658 nan 8.280 nan 0.000 0.649 77 R N -0.795 119.096 120.500 -1.015 0.000 3.359 77 R HA 0.175 4.515 4.340 -0.001 0.000 0.098 77 R C 1.710 177.830 176.300 -0.300 0.000 0.779 77 R CA 0.073 55.777 56.100 -0.660 0.000 1.967 77 R CB -0.318 29.865 30.300 -0.195 0.000 1.617 77 R HN 0.461 nan 8.270 nan 0.000 0.469 78 K N 1.729 121.972 120.400 -0.262 0.000 2.281 78 K HA -0.073 4.247 4.320 -0.001 0.000 0.203 78 K C 1.492 177.965 176.600 -0.212 0.000 1.046 78 K CA 2.151 58.322 56.287 -0.193 0.000 0.938 78 K CB 0.311 32.697 32.500 -0.190 0.000 0.737 78 K HN 0.335 nan 8.250 nan 0.000 0.458 79 V N -3.666 116.084 119.914 -0.274 0.000 3.245 79 V HA 0.163 4.282 4.120 -0.001 0.000 0.246 79 V C 0.369 176.370 176.094 -0.155 0.000 1.487 79 V CA -0.480 61.672 62.300 -0.246 0.000 1.154 79 V CB -0.007 31.526 31.823 -0.484 0.000 0.971 79 V HN 0.116 nan 8.190 nan 0.000 0.443 80 E N 2.651 122.730 120.200 -0.202 0.000 2.465 80 E HA 0.167 4.516 4.350 -0.001 0.000 0.260 80 E C -0.674 175.912 176.600 -0.025 0.000 0.980 80 E CA -0.020 56.305 56.400 -0.125 0.000 0.927 80 E CB 0.444 30.016 29.700 -0.213 0.000 0.934 80 E HN 0.333 nan 8.360 nan 0.000 0.459 81 K N 5.074 125.481 120.400 0.012 0.000 2.358 81 K HA 0.402 4.721 4.320 -0.001 0.000 0.260 81 K C -0.487 176.133 176.600 0.034 0.000 0.956 81 K CA -0.632 55.677 56.287 0.037 0.000 0.834 81 K CB 1.297 33.821 32.500 0.039 0.000 1.102 81 K HN 0.514 nan 8.250 nan 0.000 0.431 82 I N 2.564 123.154 120.570 0.033 0.000 2.428 82 I HA 0.301 4.471 4.170 -0.001 0.000 0.296 82 I C -0.003 176.118 176.117 0.008 0.000 0.985 82 I CA -0.324 60.982 61.300 0.010 0.000 1.260 82 I CB 1.205 39.198 38.000 -0.012 0.000 1.389 82 I HN -0.041 nan 8.210 nan 0.000 0.484 83 S N 6.048 121.753 115.700 0.009 0.000 2.569 83 S HA 0.395 4.865 4.470 -0.001 0.000 0.280 83 S C -1.071 173.529 174.600 -0.000 0.000 1.111 83 S CA -0.757 57.444 58.200 0.002 0.000 0.887 83 S CB 0.993 64.196 63.200 0.005 0.000 1.095 83 S HN -0.109 nan 8.310 nan 0.000 0.476 84 M N 2.026 121.618 119.600 -0.014 0.000 2.528 84 M HA 0.525 5.005 4.480 -0.001 0.000 0.318 84 M C -1.165 175.115 176.300 -0.034 0.000 1.195 84 M CA -0.562 54.728 55.300 -0.018 0.000 1.000 84 M CB 0.938 33.524 32.600 -0.023 0.000 1.615 84 M HN 0.400 nan 8.290 nan 0.000 0.469 85 L N 0.825 122.025 121.223 -0.038 0.000 2.309 85 L HA 0.265 4.604 4.340 -0.001 0.000 0.282 85 L C 0.291 177.111 176.870 -0.084 0.000 1.036 85 L CA -0.270 54.532 54.840 -0.064 0.000 0.806 85 L CB 1.550 43.579 42.059 -0.050 0.000 1.220 85 L HN 0.738 nan 8.230 nan 0.000 0.429 86 D N 1.149 121.475 120.400 -0.123 0.000 2.202 86 D HA 0.048 4.688 4.640 -0.001 0.000 0.214 86 D C -0.023 176.190 176.300 -0.144 0.000 0.967 86 D CA 1.192 55.119 54.000 -0.122 0.000 0.871 86 D CB 0.593 41.308 40.800 -0.142 0.000 1.020 86 D HN 0.342 nan 8.370 nan 0.000 0.474 87 K N -0.398 119.873 120.400 -0.215 0.000 2.469 87 K HA 0.548 4.868 4.320 -0.001 0.000 0.254 87 K C -1.166 175.186 176.600 -0.414 0.000 0.939 87 K CA -0.528 55.553 56.287 -0.344 0.000 0.812 87 K CB 2.834 35.068 32.500 -0.444 0.000 1.301 87 K HN -0.048 nan 8.250 nan 0.000 0.433 88 I N 2.531 122.829 120.570 -0.453 0.000 2.474 88 I HA 0.355 4.525 4.170 -0.001 0.000 0.294 88 I C -1.206 174.691 176.117 -0.367 0.000 1.005 88 I CA -0.933 60.213 61.300 -0.258 0.000 1.113 88 I CB 1.223 39.170 38.000 -0.089 0.000 1.289 88 I HN 0.501 nan 8.210 nan 0.000 0.436 89 Y N 6.049 126.487 120.300 0.230 0.000 2.426 89 Y HA 0.493 5.043 4.550 -0.001 0.000 0.325 89 Y C 0.027 176.173 175.900 0.410 0.000 0.989 89 Y CA -0.627 57.640 58.100 0.279 0.000 1.284 89 Y CB 1.052 39.639 38.460 0.212 0.000 1.104 89 Y HN 0.335 nan 8.280 nan 0.000 0.481 90 I N 3.214 124.052 120.570 0.445 0.000 2.472 90 I HA 0.119 4.288 4.170 -0.001 0.000 0.290 90 I C 0.635 176.961 176.117 0.349 0.000 1.016 90 I CA -0.758 60.742 61.300 0.334 0.000 1.348 90 I CB 0.704 38.822 38.000 0.196 0.000 1.417 90 I HN 0.552 nan 8.210 nan 0.000 0.521 91 H N 8.082 127.098 119.070 -0.089 0.000 3.004 91 H HA 0.056 4.612 4.556 -0.001 0.000 0.316 91 H C -1.845 173.412 175.328 -0.119 0.000 1.014 91 H CA -1.206 54.506 56.048 -0.559 0.000 1.454 91 H CB 1.350 30.537 29.762 -0.958 0.000 1.472 91 H HN 0.343 nan 8.280 nan 0.000 0.571 92 P HA -0.113 nan 4.420 nan 0.000 0.220 92 P C 0.188 177.535 177.300 0.078 0.000 1.144 92 P CA 1.444 64.523 63.100 -0.034 0.000 0.800 92 P CB 0.246 31.885 31.700 -0.103 0.000 0.772 93 R N -1.207 119.441 120.500 0.247 0.000 2.816 93 R HA 0.233 4.572 4.340 -0.001 0.000 0.382 93 R C -0.512 175.863 176.300 0.125 0.000 1.140 93 R CA -0.408 55.788 56.100 0.159 0.000 1.050 93 R CB -0.573 29.799 30.300 0.119 0.000 1.396 93 R HN 0.044 nan 8.270 nan 0.000 0.583 94 Y N 1.898 122.233 120.300 0.059 0.000 2.584 94 Y HA 0.088 4.638 4.550 -0.001 0.000 0.351 94 Y C 0.027 175.913 175.900 -0.023 0.000 1.030 94 Y CA -2.189 55.919 58.100 0.012 0.000 1.332 94 Y CB -0.061 38.458 38.460 0.099 0.000 1.148 94 Y HN -0.180 nan 8.280 nan 0.000 0.528 95 N N 7.946 126.460 118.700 -0.310 0.000 3.193 95 N HA -0.072 4.667 4.740 -0.001 0.000 0.312 95 N C 0.336 175.515 175.510 -0.553 0.000 1.261 95 N CA -0.269 52.506 53.050 -0.458 0.000 1.208 95 N CB -0.500 37.813 38.487 -0.289 0.000 1.471 95 N HN 0.844 nan 8.380 nan 0.000 0.548 96 W N 1.678 122.461 121.300 -0.862 0.000 2.688 96 W HA 0.022 4.681 4.660 -0.001 0.000 0.377 96 W C 0.331 176.650 176.519 -0.333 0.000 0.970 96 W CA -0.461 56.490 57.345 -0.658 0.000 2.113 96 W CB -0.841 28.185 29.460 -0.723 0.000 0.796 96 W HN 0.291 nan 8.180 nan 0.000 0.636 97 E N 2.120 122.149 120.200 -0.285 0.000 2.370 97 E HA -0.344 4.006 4.350 -0.001 0.000 0.232 97 E C 0.885 177.308 176.600 -0.295 0.000 1.117 97 E CA 2.329 58.579 56.400 -0.250 0.000 0.963 97 E CB -0.374 29.181 29.700 -0.242 0.000 0.810 97 E HN 0.528 nan 8.360 nan 0.000 0.464 98 N N -1.876 116.623 118.700 -0.336 0.000 2.381 98 N HA 0.041 4.781 4.740 -0.001 0.000 0.248 98 N C -0.256 174.989 175.510 -0.442 0.000 1.430 98 N CA 0.018 52.778 53.050 -0.484 0.000 0.993 98 N CB -0.927 37.308 38.487 -0.419 0.000 1.352 98 N HN 0.143 nan 8.380 nan 0.000 0.520 99 L N -0.459 120.593 121.223 -0.284 0.000 3.858 99 L HA -0.275 4.064 4.340 -0.001 0.000 0.425 99 L C -0.257 176.613 176.870 -0.001 0.000 1.177 99 L CA 1.059 55.858 54.840 -0.067 0.000 0.943 99 L CB -1.581 40.460 42.059 -0.031 0.000 1.861 99 L HN 0.341 nan 8.230 nan 0.000 0.985 100 D N 1.613 121.957 120.400 -0.093 0.000 2.455 100 D HA 0.175 4.814 4.640 -0.001 0.000 0.241 100 D C 0.838 177.125 176.300 -0.022 0.000 1.138 100 D CA 0.295 54.259 54.000 -0.061 0.000 0.877 100 D CB 0.442 41.176 40.800 -0.110 0.000 1.187 100 D HN 0.212 nan 8.370 nan 0.000 0.451 101 R N 1.845 122.309 120.500 -0.060 0.000 3.201 101 R HA -0.195 4.145 4.340 -0.001 0.000 0.254 101 R C -0.927 175.368 176.300 -0.008 0.000 0.978 101 R CA 0.450 56.432 56.100 -0.195 0.000 0.661 101 R CB -1.658 28.364 30.300 -0.463 0.000 1.170 101 R HN 0.472 nan 8.270 nan 0.000 0.430 102 D N 1.565 122.019 120.400 0.090 0.000 2.494 102 D HA 0.426 5.065 4.640 -0.001 0.000 0.217 102 D C -0.133 176.171 176.300 0.008 0.000 1.153 102 D CA -0.049 54.027 54.000 0.127 0.000 0.954 102 D CB 0.238 41.189 40.800 0.253 0.000 1.034 102 D HN 0.399 nan 8.370 nan 0.000 0.518 103 I N 1.188 121.701 120.570 -0.095 0.000 3.102 103 I HA 0.734 4.904 4.170 -0.001 0.000 0.310 103 I C -1.804 174.333 176.117 0.033 0.000 1.246 103 I CA -0.780 60.517 61.300 -0.006 0.000 0.979 103 I CB 1.967 39.978 38.000 0.019 0.000 1.267 103 I HN 0.363 nan 8.210 nan 0.000 0.451 104 A N 5.611 128.563 122.820 0.221 0.000 2.594 104 A HA 0.687 5.006 4.320 -0.001 0.000 0.296 104 A C -2.193 175.638 177.584 0.413 0.000 1.056 104 A CA -0.445 51.801 52.037 0.348 0.000 0.693 104 A CB 1.432 20.529 19.000 0.161 0.000 1.278 104 A HN 0.575 nan 8.150 nan 0.000 0.408 105 L N 1.427 122.949 121.223 0.498 0.000 2.330 105 L HA 0.756 5.096 4.340 -0.001 0.000 0.271 105 L C -0.858 176.308 176.870 0.492 0.000 1.013 105 L CA -0.786 54.332 54.840 0.464 0.000 0.816 105 L CB 1.814 44.087 42.059 0.355 0.000 1.287 105 L HN 0.664 nan 8.230 nan 0.000 0.435 106 L N 2.325 123.846 121.223 0.497 0.000 2.431 106 L HA 0.513 4.852 4.340 -0.001 0.000 0.266 106 L C -0.743 176.181 176.870 0.089 0.000 0.978 106 L CA -0.688 54.300 54.840 0.246 0.000 0.822 106 L CB 2.348 44.490 42.059 0.138 0.000 1.310 106 L HN 0.481 nan 8.230 nan 0.000 0.409 107 K N 3.559 123.793 120.400 -0.277 0.000 2.339 107 K HA 0.523 4.843 4.320 -0.001 0.000 0.264 107 K C -0.815 175.556 176.600 -0.382 0.000 0.986 107 K CA -0.660 55.185 56.287 -0.736 0.000 0.866 107 K CB 1.151 33.011 32.500 -1.066 0.000 1.103 107 K HN 0.526 nan 8.250 nan 0.000 0.441 108 L N 4.491 125.533 121.223 -0.302 0.000 2.499 108 L HA 0.015 4.355 4.340 -0.001 0.000 0.273 108 L C 1.633 178.400 176.870 -0.171 0.000 1.195 108 L CA 0.227 54.968 54.840 -0.164 0.000 0.882 108 L CB 0.369 42.365 42.059 -0.105 0.000 1.133 108 L HN 0.673 nan 8.230 nan 0.000 0.483 109 K N 3.046 123.377 120.400 -0.115 0.000 2.519 109 K HA -0.039 4.281 4.320 -0.001 0.000 0.196 109 K C 0.345 176.899 176.600 -0.076 0.000 1.041 109 K CA 0.835 57.065 56.287 -0.094 0.000 0.954 109 K CB 0.196 32.657 32.500 -0.065 0.000 0.774 109 K HN 0.568 nan 8.250 nan 0.000 0.480 110 R N 0.472 120.929 120.500 -0.073 0.000 2.725 110 R HA 0.205 4.545 4.340 -0.001 0.000 0.276 110 R C -2.874 173.400 176.300 -0.044 0.000 1.189 110 R CA -1.385 54.685 56.100 -0.050 0.000 1.083 110 R CB 1.409 31.689 30.300 -0.032 0.000 1.262 110 R HN -0.123 nan 8.270 nan 0.000 0.415 111 P HA -0.049 nan 4.420 nan 0.000 0.263 111 P C -0.548 176.750 177.300 -0.004 0.000 1.175 111 P CA 0.128 63.214 63.100 -0.024 0.000 0.761 111 P CB 0.302 31.994 31.700 -0.013 0.000 0.794 112 I N 0.835 121.410 120.570 0.009 0.000 2.918 112 I HA 0.294 4.463 4.170 -0.001 0.000 0.316 112 I C -0.317 175.819 176.117 0.033 0.000 1.001 112 I CA -1.113 60.201 61.300 0.024 0.000 1.142 112 I CB 0.801 38.822 38.000 0.036 0.000 1.356 112 I HN -0.377 nan 8.210 nan 0.000 0.524 113 E N 1.922 122.147 120.200 0.041 0.000 2.197 113 E HA 0.309 4.658 4.350 -0.001 0.000 0.281 113 E C -0.447 176.193 176.600 0.067 0.000 0.995 113 E CA -0.597 55.832 56.400 0.048 0.000 0.808 113 E CB 0.588 30.316 29.700 0.046 0.000 1.093 113 E HN -0.029 nan 8.360 nan 0.000 0.394 114 L N 1.668 122.934 121.223 0.071 0.000 2.456 114 L HA 0.341 4.681 4.340 -0.001 0.000 0.257 114 L C 0.744 177.688 176.870 0.123 0.000 1.162 114 L CA -0.058 54.846 54.840 0.106 0.000 0.808 114 L CB 0.639 42.753 42.059 0.092 0.000 1.136 114 L HN 0.697 nan 8.230 nan 0.000 0.466 115 S N -1.513 114.279 115.700 0.153 0.000 2.671 115 S HA 0.130 4.599 4.470 -0.001 0.000 0.270 115 S C -0.196 174.425 174.600 0.036 0.000 1.166 115 S CA -0.763 57.505 58.200 0.112 0.000 0.868 115 S CB 0.836 64.126 63.200 0.149 0.000 1.190 115 S HN 0.579 nan 8.310 nan 0.000 0.494 116 D N -0.121 120.228 120.400 -0.085 0.000 2.351 116 D HA 0.101 4.741 4.640 -0.001 0.000 0.216 116 D C 0.209 176.126 176.300 -0.638 0.000 0.968 116 D CA 1.407 55.164 54.000 -0.405 0.000 0.899 116 D CB -0.274 40.167 40.800 -0.598 0.000 0.907 116 D HN 0.519 nan 8.370 nan 0.000 0.514 117 Y N -0.921 119.372 120.300 -0.012 0.000 2.563 117 Y HA 0.396 4.946 4.550 -0.001 0.000 0.250 117 Y C 0.136 176.038 175.900 0.002 0.000 1.126 117 Y CA -0.381 57.704 58.100 -0.025 0.000 1.231 117 Y CB 0.952 39.401 38.460 -0.018 0.000 1.288 117 Y HN -0.162 nan 8.280 nan 0.000 0.537 118 I N 0.548 121.212 120.570 0.158 0.000 2.497 118 I HA 0.320 4.489 4.170 -0.001 0.000 0.284 118 I C -1.321 174.948 176.117 0.253 0.000 1.060 118 I CA -0.418 60.984 61.300 0.171 0.000 1.071 118 I CB 1.498 39.589 38.000 0.152 0.000 1.216 118 I HN 0.078 nan 8.210 nan 0.000 0.442 119 H N 6.776 125.919 119.070 0.121 0.000 3.038 119 H HA 0.447 5.002 4.556 -0.001 0.000 0.362 119 H C -2.812 172.716 175.328 0.332 0.000 1.167 119 H CA -1.047 55.113 56.048 0.187 0.000 1.197 119 H CB 3.290 33.152 29.762 0.167 0.000 1.840 119 H HN 0.205 nan 8.280 nan 0.000 0.540 120 P HA 0.127 nan 4.420 nan 0.000 0.278 120 P C 0.216 177.585 177.300 0.114 0.000 1.238 120 P CA -0.370 62.832 63.100 0.170 0.000 0.794 120 P CB 0.824 32.537 31.700 0.023 0.000 0.955 121 V N 1.584 121.422 119.914 -0.127 0.000 2.904 121 V HA 0.218 4.338 4.120 -0.001 0.000 0.305 121 V C 0.815 176.746 176.094 -0.272 0.000 1.067 121 V CA -1.004 60.956 62.300 -0.566 0.000 1.044 121 V CB -0.025 31.282 31.823 -0.859 0.000 1.050 121 V HN -0.105 nan 8.190 nan 0.000 0.475 122 C N 3.325 122.427 119.300 -0.331 0.000 2.405 122 C HA 0.550 5.010 4.460 -0.001 0.000 0.365 122 C C 0.398 175.392 174.990 0.007 0.000 1.233 122 C CA -0.715 58.175 59.018 -0.213 0.000 2.230 122 C CB -0.027 27.393 27.740 -0.533 0.000 2.443 122 C HN 0.726 nan 8.230 nan 0.000 0.556 123 L N 5.187 126.501 121.223 0.151 0.000 2.350 123 L HA 0.381 4.721 4.340 -0.001 0.000 0.275 123 L C -1.772 175.334 176.870 0.394 0.000 1.099 123 L CA -1.233 53.751 54.840 0.240 0.000 0.808 123 L CB 1.037 43.198 42.059 0.170 0.000 1.149 123 L HN 0.455 nan 8.230 nan 0.000 0.442 124 P HA 0.129 nan 4.420 nan 0.000 0.279 124 P C -1.518 175.794 177.300 0.020 0.000 1.239 124 P CA -0.475 62.605 63.100 -0.033 0.000 0.789 124 P CB 1.094 32.702 31.700 -0.155 0.000 0.933 125 D N 0.479 120.769 120.400 -0.184 0.000 2.478 125 D HA 0.198 4.838 4.640 -0.001 0.000 0.263 125 D C 1.363 177.391 176.300 -0.454 0.000 1.153 125 D CA -0.868 53.101 54.000 -0.050 0.000 1.038 125 D CB 0.993 41.780 40.800 -0.021 0.000 1.120 125 D HN 0.203 nan 8.370 nan 0.000 0.564 126 K N -0.879 119.394 120.400 -0.212 0.000 2.032 126 K HA -0.272 4.047 4.320 -0.001 0.000 0.209 126 K C 1.903 178.288 176.600 -0.359 0.000 1.048 126 K CA 1.327 57.411 56.287 -0.339 0.000 0.927 126 K CB -0.074 32.492 32.500 0.110 0.000 0.712 126 K HN 0.537 nan 8.250 nan 0.000 0.441 127 Q N 0.781 120.444 119.800 -0.228 0.000 2.084 127 Q HA -0.087 4.253 4.340 -0.001 0.000 0.202 127 Q C -0.116 175.710 176.000 -0.289 0.000 0.978 127 Q CA 1.305 56.986 55.803 -0.203 0.000 0.844 127 Q CB -0.352 28.306 28.738 -0.135 0.000 0.898 127 Q HN 0.218 nan 8.270 nan 0.000 0.426 128 T N 2.200 116.523 114.554 -0.385 0.000 2.817 128 T HA 0.220 4.570 4.350 -0.001 0.000 0.295 128 T C 0.995 175.400 174.700 -0.492 0.000 0.958 128 T CA 0.572 62.381 62.100 -0.485 0.000 1.157 128 T CB 0.355 68.764 68.868 -0.765 0.000 0.898 128 T HN 0.444 nan 8.240 nan 0.000 0.536 129 L N 1.339 122.390 121.223 -0.286 0.000 2.072 129 L HA -0.156 4.183 4.340 -0.001 0.000 0.487 129 L C 0.587 177.347 176.870 -0.184 0.000 0.716 129 L CA 0.462 55.222 54.840 -0.132 0.000 3.179 129 L CB -1.111 40.859 42.059 -0.148 0.000 0.702 129 L HN 0.508 nan 8.230 nan 0.000 0.758 130 L N 3.345 124.366 121.223 -0.337 0.000 2.505 130 L HA 0.117 4.456 4.340 -0.001 0.000 0.275 130 L C -0.287 176.432 176.870 -0.253 0.000 1.264 130 L CA 0.537 55.189 54.840 -0.313 0.000 1.148 130 L CB -0.726 41.171 42.059 -0.270 0.000 1.377 130 L HN 0.185 nan 8.230 nan 0.000 0.442 131 H N 1.332 120.181 119.070 -0.368 0.000 2.782 131 H HA 0.408 4.963 4.556 -0.001 0.000 0.347 131 H C -0.064 174.976 175.328 -0.481 0.000 1.038 131 H CA -1.210 54.511 56.048 -0.545 0.000 1.255 131 H CB 1.833 31.011 29.762 -0.973 0.000 1.623 131 H HN 0.473 nan 8.280 nan 0.000 0.525 132 A N 1.523 124.207 122.820 -0.225 0.000 2.584 132 A HA 0.394 4.713 4.320 -0.001 0.000 0.239 132 A C 1.490 178.993 177.584 -0.136 0.000 1.043 132 A CA 1.368 53.300 52.037 -0.174 0.000 0.756 132 A CB -0.614 18.290 19.000 -0.160 0.000 0.963 132 A HN 1.234 nan 8.150 nan 0.000 0.511 133 G N 1.319 110.099 108.800 -0.033 0.000 2.254 133 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.225 133 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.225 133 G C 0.026 175.095 174.900 0.281 0.000 1.003 133 G CA 0.080 45.231 45.100 0.085 0.000 0.622 133 G HN 0.676 nan 8.290 nan 0.000 0.507 134 F N 2.014 121.935 119.950 -0.048 0.000 2.389 134 F HA 0.639 5.165 4.527 -0.001 0.000 0.337 134 F C 0.991 176.758 175.800 -0.055 0.000 1.112 134 F CA -0.928 57.042 58.000 -0.049 0.000 1.192 134 F CB 1.075 40.042 39.000 -0.054 0.000 1.185 134 F HN -0.030 nan 8.300 nan 0.000 0.552 135 K N 0.839 121.273 120.400 0.057 0.000 2.123 135 K HA 0.721 5.041 4.320 -0.001 0.000 0.259 135 K C 0.175 176.750 176.600 -0.042 0.000 0.960 135 K CA -0.666 55.623 56.287 0.004 0.000 0.872 135 K CB 1.799 34.278 32.500 -0.036 0.000 1.079 135 K HN 0.808 nan 8.250 nan 0.000 0.440 136 G N 0.841 109.550 108.800 -0.152 0.000 2.658 136 G HA2 0.506 4.465 3.960 -0.001 0.000 0.292 136 G HA3 0.506 4.465 3.960 -0.001 0.000 0.292 136 G C -1.499 172.966 174.900 -0.724 0.000 1.320 136 G CA -0.679 44.076 45.100 -0.575 0.000 0.933 136 G HN 0.477 nan 8.290 nan 0.000 0.476 137 R N -0.227 119.910 120.500 -0.605 0.000 2.514 137 R HA 0.664 5.003 4.340 -0.001 0.000 0.301 137 R C -1.293 174.833 176.300 -0.291 0.000 0.962 137 R CA -0.426 55.492 56.100 -0.303 0.000 0.882 137 R CB 1.901 32.209 30.300 0.013 0.000 1.143 137 R HN 0.308 nan 8.270 nan 0.000 0.452 138 V N 2.855 122.695 119.914 -0.124 0.000 2.604 138 V HA 0.536 4.655 4.120 -0.001 0.000 0.305 138 V C -0.444 175.651 176.094 0.001 0.000 1.043 138 V CA -0.683 61.640 62.300 0.038 0.000 0.888 138 V CB 1.991 33.930 31.823 0.193 0.000 0.995 138 V HN 1.012 nan 8.190 nan 0.000 0.429 139 T N 0.403 114.949 114.554 -0.013 0.000 2.933 139 T HA 0.922 5.272 4.350 -0.001 0.000 0.305 139 T C -0.302 174.293 174.700 -0.175 0.000 1.092 139 T CA -0.302 61.717 62.100 -0.134 0.000 1.008 139 T CB 2.023 70.766 68.868 -0.209 0.000 1.102 139 T HN 1.373 nan 8.240 nan 0.000 0.469 140 G N 0.175 108.802 108.800 -0.288 0.000 2.523 140 G HA2 0.469 4.429 3.960 -0.001 0.000 0.291 140 G HA3 0.469 4.429 3.960 -0.001 0.000 0.291 140 G C -1.266 173.427 174.900 -0.345 0.000 1.450 140 G CA -0.821 44.107 45.100 -0.286 0.000 0.790 140 G HN 0.644 nan 8.290 nan 0.000 0.496 141 W N 1.142 122.466 121.300 0.041 0.000 3.067 141 W HA 0.394 5.054 4.660 -0.000 0.000 0.417 141 W C 0.928 177.480 176.519 0.055 0.000 1.029 141 W CA -0.233 57.133 57.345 0.035 0.000 1.992 141 W CB 0.840 30.328 29.460 0.047 0.000 1.122 141 W HN 0.758 nan 8.180 nan 0.000 0.681 142 G N 1.058 109.973 108.800 0.193 0.000 2.557 142 G HA2 0.085 4.045 3.960 -0.001 0.000 0.292 142 G HA3 0.085 4.045 3.960 -0.001 0.000 0.292 142 G C 0.301 175.269 174.900 0.114 0.000 1.237 142 G CA -0.581 44.621 45.100 0.170 0.000 0.978 142 G HN -0.142 nan 8.290 nan 0.000 0.498 143 N N -0.612 118.150 118.700 0.102 0.000 2.232 143 N HA -0.055 4.684 4.740 -0.001 0.000 0.251 143 N C 1.369 176.886 175.510 0.011 0.000 1.242 143 N CA 0.353 53.419 53.050 0.026 0.000 0.837 143 N CB 0.753 39.273 38.487 0.055 0.000 1.079 143 N HN 0.515 nan 8.380 nan 0.000 0.461 144 R N 1.011 121.492 120.500 -0.032 0.000 2.265 144 R HA 0.181 4.520 4.340 -0.001 0.000 0.194 144 R C 0.757 177.044 176.300 -0.020 0.000 0.931 144 R CA 0.302 56.390 56.100 -0.020 0.000 1.032 144 R CB 0.571 30.852 30.300 -0.033 0.000 0.980 144 R HN 0.440 nan 8.270 nan 0.000 0.497 145 R N 0.157 120.634 120.500 -0.038 0.000 2.888 145 R HA 0.160 4.499 4.340 -0.001 0.000 0.264 145 R C 0.099 176.401 176.300 0.002 0.000 1.045 145 R CA -0.505 55.581 56.100 -0.023 0.000 0.962 145 R CB 1.800 32.071 30.300 -0.049 0.000 1.210 145 R HN -0.091 nan 8.270 nan 0.000 0.479 146 E N 0.037 120.252 120.200 0.024 0.000 2.044 146 E HA 0.021 4.371 4.350 -0.001 0.000 0.209 146 E C -0.447 176.207 176.600 0.092 0.000 0.917 146 E CA 0.640 57.075 56.400 0.058 0.000 0.963 146 E CB -0.049 29.683 29.700 0.053 0.000 0.919 146 E HN 0.520 nan 8.360 nan 0.000 0.528 147 T N 2.554 117.162 114.554 0.090 0.000 2.761 147 T HA -0.134 4.216 4.350 -0.001 0.000 0.262 147 T C -0.386 174.417 174.700 0.171 0.000 0.968 147 T CA -0.001 62.178 62.100 0.132 0.000 1.235 147 T CB -0.656 68.271 68.868 0.098 0.000 0.925 147 T HN 0.267 nan 8.240 nan 0.000 0.545 148 W N 3.777 125.094 121.300 0.028 0.000 2.499 148 W HA -0.169 4.490 4.660 -0.001 0.000 0.327 148 W C 0.400 176.934 176.519 0.024 0.000 0.769 148 W CA 0.356 57.717 57.345 0.027 0.000 0.781 148 W CB -0.100 29.375 29.460 0.025 0.000 0.973 148 W HN 0.628 nan 8.180 nan 0.000 0.527 149 E N 5.375 125.531 120.200 -0.073 0.000 2.374 149 E HA 0.017 4.367 4.350 -0.001 0.000 0.260 149 E C 0.797 177.303 176.600 -0.158 0.000 1.101 149 E CA -0.156 56.170 56.400 -0.122 0.000 0.907 149 E CB 1.165 30.809 29.700 -0.094 0.000 1.014 149 E HN 0.090 nan 8.360 nan 0.000 0.427 150 V N -0.230 119.521 119.914 -0.272 0.000 3.376 150 V HA 0.366 4.486 4.120 -0.001 0.000 0.313 150 V C 0.063 176.005 176.094 -0.255 0.000 1.393 150 V CA -0.191 61.944 62.300 -0.275 0.000 1.125 150 V CB -0.401 31.191 31.823 -0.386 0.000 1.037 150 V HN 0.087 nan 8.190 nan 0.000 0.440 151 Q N 1.503 121.180 119.800 -0.205 0.000 2.312 151 Q HA 0.434 4.774 4.340 -0.001 0.000 0.263 151 Q C -2.417 173.574 176.000 -0.016 0.000 0.995 151 Q CA -1.839 53.902 55.803 -0.103 0.000 0.853 151 Q CB 0.959 29.644 28.738 -0.089 0.000 1.300 151 Q HN -0.027 nan 8.270 nan 0.000 0.448 152 P HA 0.080 nan 4.420 nan 0.000 0.274 152 P C 0.708 178.077 177.300 0.115 0.000 1.237 152 P CA -0.627 62.522 63.100 0.082 0.000 0.793 152 P CB 0.885 32.656 31.700 0.118 0.000 0.977 153 S N 0.595 116.357 115.700 0.104 0.000 2.475 153 S HA 0.199 4.669 4.470 -0.001 0.000 0.224 153 S C 0.766 175.465 174.600 0.164 0.000 1.042 153 S CA -0.089 58.173 58.200 0.104 0.000 0.935 153 S CB -0.168 63.077 63.200 0.076 0.000 0.801 153 S HN 0.189 nan 8.310 nan 0.000 0.509 154 V N -1.925 118.101 119.914 0.187 0.000 3.155 154 V HA 0.514 4.633 4.120 -0.001 0.000 0.313 154 V C -0.021 176.154 176.094 0.134 0.000 1.162 154 V CA -1.780 60.641 62.300 0.201 0.000 1.048 154 V CB 0.641 32.570 31.823 0.177 0.000 1.092 154 V HN -0.559 nan 8.190 nan 0.000 0.447 155 L N 1.727 122.891 121.223 -0.098 0.000 2.499 155 L HA 0.344 4.683 4.340 -0.001 0.000 0.281 155 L C 0.140 176.808 176.870 -0.336 0.000 1.234 155 L CA 1.097 55.627 54.840 -0.517 0.000 0.839 155 L CB 0.076 41.730 42.059 -0.675 0.000 1.104 155 L HN 0.857 nan 8.230 nan 0.000 0.500 156 Q N 2.843 122.439 119.800 -0.340 0.000 2.416 156 Q HA 0.746 5.085 4.340 -0.001 0.000 0.279 156 Q C -1.214 174.680 176.000 -0.178 0.000 1.101 156 Q CA -0.594 55.098 55.803 -0.185 0.000 0.830 156 Q CB 2.264 30.935 28.738 -0.111 0.000 1.402 156 Q HN 0.606 nan 8.270 nan 0.000 0.445 157 V N -2.070 117.781 119.914 -0.106 0.000 3.087 157 V HA 0.938 5.058 4.120 -0.001 0.000 0.306 157 V C -0.919 175.159 176.094 -0.027 0.000 1.187 157 V CA -0.832 61.420 62.300 -0.081 0.000 0.999 157 V CB 2.043 33.811 31.823 -0.092 0.000 1.049 157 V HN 0.602 nan 8.190 nan 0.000 0.431 158 V N 0.225 120.136 119.914 -0.005 0.000 3.012 158 V HA 0.740 4.860 4.120 -0.001 0.000 0.307 158 V C -1.296 174.811 176.094 0.023 0.000 1.166 158 V CA -0.736 61.586 62.300 0.037 0.000 0.974 158 V CB 2.183 34.050 31.823 0.074 0.000 1.040 158 V HN 0.979 nan 8.190 nan 0.000 0.428 159 N N 2.827 121.560 118.700 0.054 0.000 2.392 159 N HA 0.799 5.538 4.740 -0.001 0.000 0.283 159 N C -1.161 174.369 175.510 0.033 0.000 1.003 159 N CA -0.244 52.815 53.050 0.015 0.000 0.892 159 N CB 2.096 40.609 38.487 0.043 0.000 1.193 159 N HN 0.766 nan 8.380 nan 0.000 0.487 160 L N 2.329 123.519 121.223 -0.055 0.000 2.388 160 L HA 0.583 4.922 4.340 -0.001 0.000 0.264 160 L C -2.464 174.336 176.870 -0.116 0.000 0.998 160 L CA -2.067 52.697 54.840 -0.126 0.000 0.817 160 L CB 2.827 44.910 42.059 0.041 0.000 1.338 160 L HN 0.185 nan 8.230 nan 0.000 0.414 161 P HA 0.259 nan 4.420 nan 0.000 0.280 161 P C -0.751 176.491 177.300 -0.097 0.000 1.244 161 P CA -0.340 62.658 63.100 -0.169 0.000 0.784 161 P CB 0.669 32.195 31.700 -0.289 0.000 0.913 162 L N 2.583 123.764 121.223 -0.071 0.000 2.426 162 L HA 0.237 4.577 4.340 -0.001 0.000 0.271 162 L C 0.294 177.059 176.870 -0.175 0.000 1.169 162 L CA -0.204 54.529 54.840 -0.178 0.000 0.836 162 L CB 0.377 42.296 42.059 -0.234 0.000 1.112 162 L HN 0.107 nan 8.230 nan 0.000 0.465 163 V N 1.887 121.672 119.914 -0.214 0.000 2.667 163 V HA 0.209 4.328 4.120 -0.001 0.000 0.308 163 V C -0.214 175.768 176.094 -0.187 0.000 1.048 163 V CA -0.918 61.234 62.300 -0.246 0.000 0.928 163 V CB 2.060 33.609 31.823 -0.456 0.000 1.004 163 V HN 0.704 nan 8.190 nan 0.000 0.444 164 E N 2.033 122.138 120.200 -0.159 0.000 2.413 164 E HA 0.107 4.456 4.350 -0.001 0.000 0.263 164 E C 1.024 177.578 176.600 -0.076 0.000 1.015 164 E CA -0.008 56.328 56.400 -0.107 0.000 0.916 164 E CB 0.515 30.160 29.700 -0.091 0.000 0.947 164 E HN 0.499 nan 8.360 nan 0.000 0.440 165 R N 3.657 124.140 120.500 -0.028 0.000 2.103 165 R HA -0.157 4.183 4.340 -0.001 0.000 0.242 165 R C -0.803 175.512 176.300 0.026 0.000 1.142 165 R CA 1.669 57.782 56.100 0.020 0.000 0.960 165 R CB -0.876 29.450 30.300 0.045 0.000 0.858 165 R HN 0.459 nan 8.270 nan 0.000 0.439 166 P HA -0.140 nan 4.420 nan 0.000 0.216 166 P C 1.141 178.458 177.300 0.028 0.000 1.150 166 P CA 1.183 64.295 63.100 0.020 0.000 0.837 166 P CB 0.084 31.786 31.700 0.005 0.000 0.786 167 V N -1.069 118.839 119.914 -0.010 0.000 2.453 167 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 167 V C 2.485 178.582 176.094 0.004 0.000 1.048 167 V CA 1.774 64.062 62.300 -0.020 0.000 1.049 167 V CB -1.517 30.231 31.823 -0.125 0.000 0.672 167 V HN 0.206 nan 8.190 nan 0.000 0.457 168 c N -0.104 118.483 118.600 -0.022 0.000 2.432 168 c HA -0.153 4.416 4.570 -0.001 0.000 0.277 168 c C 2.785 177.046 174.090 0.286 0.000 1.249 168 c CA 1.316 57.721 56.329 0.127 0.000 1.725 168 c CB -0.870 41.743 42.510 0.171 0.000 2.028 168 c HN 0.575 nan 8.230 nan 0.000 0.477 169 K N 1.135 121.648 120.400 0.189 0.000 2.097 169 K HA -0.119 4.201 4.320 -0.001 0.000 0.206 169 K C 2.085 178.775 176.600 0.150 0.000 1.049 169 K CA 1.543 57.927 56.287 0.162 0.000 0.933 169 K CB -0.253 32.309 32.500 0.103 0.000 0.717 169 K HN 0.433 nan 8.250 nan 0.000 0.442 170 A N 0.907 123.809 122.820 0.137 0.000 1.930 170 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 170 A C 2.067 179.751 177.584 0.166 0.000 1.175 170 A CA 1.897 54.010 52.037 0.126 0.000 0.627 170 A CB -0.622 18.440 19.000 0.104 0.000 0.815 170 A HN 0.545 nan 8.150 nan 0.000 0.443 171 S N -0.626 115.220 115.700 0.243 0.000 2.423 171 S HA -0.021 4.449 4.470 -0.001 0.000 0.231 171 S C 1.058 175.804 174.600 0.243 0.000 1.014 171 S CA 1.403 59.770 58.200 0.279 0.000 0.965 171 S CB -0.883 62.591 63.200 0.456 0.000 0.785 171 S HN 0.915 nan 8.310 nan 0.000 0.495 172 T N -1.184 113.520 114.554 0.251 0.000 2.916 172 T HA 0.552 4.902 4.350 -0.001 0.000 0.292 172 T C -0.103 174.676 174.700 0.131 0.000 1.064 172 T CA -1.149 61.077 62.100 0.210 0.000 1.011 172 T CB 1.698 70.731 68.868 0.275 0.000 1.152 172 T HN 0.151 nan 8.240 nan 0.000 0.510 173 R N 0.948 121.506 120.500 0.098 0.000 2.609 173 R HA 0.335 4.674 4.340 -0.001 0.000 0.326 173 R C -0.216 176.087 176.300 0.005 0.000 1.090 173 R CA -0.348 55.780 56.100 0.047 0.000 1.072 173 R CB -0.001 30.322 30.300 0.037 0.000 1.330 173 R HN 0.529 nan 8.270 nan 0.000 0.572 174 I N 0.478 121.047 120.570 -0.002 0.000 2.603 174 I HA 0.272 4.441 4.170 -0.001 0.000 0.300 174 I C 0.598 176.665 176.117 -0.084 0.000 1.017 174 I CA -1.157 60.083 61.300 -0.100 0.000 1.098 174 I CB 1.687 39.545 38.000 -0.237 0.000 1.279 174 I HN -0.030 nan 8.210 nan 0.000 0.437 175 R N 4.669 125.099 120.500 -0.117 0.000 2.606 175 R HA 0.164 4.504 4.340 -0.001 0.000 0.276 175 R C -0.144 176.112 176.300 -0.074 0.000 1.416 175 R CA -0.437 55.613 56.100 -0.083 0.000 1.064 175 R CB -0.207 30.036 30.300 -0.095 0.000 1.117 175 R HN 0.353 nan 8.270 nan 0.000 0.543 176 I N 2.602 123.160 120.570 -0.020 0.000 2.948 176 I HA -0.077 4.092 4.170 -0.001 0.000 0.290 176 I C 1.293 177.423 176.117 0.022 0.000 1.226 176 I CA 0.794 62.109 61.300 0.026 0.000 1.413 176 I CB 0.450 38.513 38.000 0.104 0.000 1.352 176 I HN 0.620 nan 8.210 nan 0.000 0.597 177 T N 2.235 116.816 114.554 0.044 0.000 2.858 177 T HA 0.294 4.643 4.350 -0.001 0.000 0.285 177 T C 0.622 175.352 174.700 0.051 0.000 1.052 177 T CA -0.852 61.261 62.100 0.021 0.000 1.009 177 T CB 1.520 70.381 68.868 -0.013 0.000 1.241 177 T HN 0.009 nan 8.240 nan 0.000 0.542 178 D N 0.027 120.438 120.400 0.018 0.000 2.349 178 D HA 0.088 4.728 4.640 -0.001 0.000 0.224 178 D C 1.180 177.470 176.300 -0.016 0.000 1.029 178 D CA 0.007 54.013 54.000 0.009 0.000 0.879 178 D CB 0.365 41.150 40.800 -0.025 0.000 0.906 178 D HN 0.079 nan 8.370 nan 0.000 0.528 179 N N 0.850 119.558 118.700 0.015 0.000 2.273 179 N HA 0.197 4.937 4.740 -0.001 0.000 0.231 179 N C -0.295 175.293 175.510 0.129 0.000 1.134 179 N CA -0.048 53.017 53.050 0.025 0.000 0.856 179 N CB 0.333 38.799 38.487 -0.036 0.000 1.068 179 N HN 0.171 nan 8.380 nan 0.000 0.510 180 M N -0.232 119.483 119.600 0.192 0.000 2.333 180 M HA 0.367 4.846 4.480 -0.001 0.000 0.286 180 M C -1.319 175.143 176.300 0.270 0.000 1.113 180 M CA -0.762 54.646 55.300 0.179 0.000 0.959 180 M CB 0.836 33.559 32.600 0.205 0.000 1.776 180 M HN -0.288 nan 8.290 nan 0.000 0.492 181 F N 1.449 121.538 119.950 0.232 0.000 2.557 181 F HA 0.968 5.495 4.527 -0.000 0.000 0.336 181 F C -0.799 175.040 175.800 0.065 0.000 1.058 181 F CA -1.705 56.360 58.000 0.108 0.000 0.988 181 F CB 0.521 39.482 39.000 -0.065 0.000 1.275 181 F HN 0.454 nan 8.300 nan 0.000 0.488 182 c N 1.079 119.805 118.600 0.209 0.000 2.779 182 c HA 1.015 5.585 4.570 -0.001 0.000 0.314 182 c C -0.585 173.469 174.090 -0.061 0.000 1.231 182 c CA -0.224 55.998 56.329 -0.178 0.000 1.652 182 c CB 0.717 42.746 42.510 -0.801 0.000 2.198 182 c HN 1.441 nan 8.230 nan 0.000 0.483 183 A N 1.268 124.077 122.820 -0.020 0.000 2.515 183 A HA 0.745 5.065 4.320 -0.001 0.000 0.298 183 A C -1.754 175.899 177.584 0.116 0.000 1.059 183 A CA -0.418 51.618 52.037 -0.002 0.000 0.698 183 A CB 0.784 19.779 19.000 -0.008 0.000 1.289 183 A HN 0.904 nan 8.150 nan 0.000 0.404 184 Y N 1.308 121.724 120.300 0.194 0.000 2.316 184 Y HA 0.281 4.831 4.550 -0.001 0.000 0.331 184 Y C 1.463 177.477 175.900 0.191 0.000 1.083 184 Y CA 0.163 58.354 58.100 0.152 0.000 1.206 184 Y CB 1.549 40.063 38.460 0.090 0.000 1.195 184 Y HN 0.821 nan 8.280 nan 0.000 0.497 185 K N 1.980 122.593 120.400 0.355 0.000 2.362 185 K HA -0.098 4.222 4.320 -0.001 0.000 0.200 185 K C 0.151 176.856 176.600 0.174 0.000 1.046 185 K CA 0.543 57.000 56.287 0.283 0.000 0.952 185 K CB -0.076 32.553 32.500 0.215 0.000 0.753 185 K HN 0.639 nan 8.250 nan 0.000 0.466 186 K N 0.185 120.366 120.400 -0.365 0.000 2.239 186 K HA -0.282 4.037 4.320 -0.001 0.000 0.548 186 K C -0.206 176.152 176.600 -0.404 0.000 2.173 186 K CA 1.243 57.182 56.287 -0.579 0.000 1.637 186 K CB -0.086 31.664 32.500 -1.251 0.000 1.787 186 K HN 0.188 nan 8.250 nan 0.000 0.739 187 R N -0.559 119.820 120.500 -0.202 0.000 3.080 187 R HA 0.785 5.125 4.340 -0.001 0.000 0.248 187 R C -0.510 175.889 176.300 0.164 0.000 1.324 187 R CA -0.865 55.259 56.100 0.040 0.000 1.036 187 R CB 1.956 32.264 30.300 0.013 0.000 1.360 187 R HN 0.866 nan 8.270 nan 0.000 0.479 188 G N 0.763 109.653 108.800 0.149 0.000 2.535 188 G HA2 0.264 4.224 3.960 -0.001 0.000 0.662 188 G HA3 0.264 4.224 3.960 -0.001 0.000 0.662 188 G C -1.888 173.104 174.900 0.153 0.000 1.417 188 G CA -0.446 44.745 45.100 0.152 0.000 0.866 188 G HN 0.642 nan 8.290 nan 0.000 0.647 189 D N -0.740 119.732 120.400 0.120 0.000 2.764 189 D HA 0.748 5.388 4.640 -0.001 0.000 0.293 189 D C 0.222 176.584 176.300 0.103 0.000 1.287 189 D CA 0.699 54.770 54.000 0.119 0.000 0.768 189 D CB 1.182 42.028 40.800 0.076 0.000 1.288 189 D HN 1.327 nan 8.370 nan 0.000 0.426 190 A N -0.049 122.829 122.820 0.096 0.000 2.271 190 A HA 0.754 5.073 4.320 -0.001 0.000 0.288 190 A C -0.319 177.297 177.584 0.053 0.000 1.094 190 A CA -0.237 51.844 52.037 0.075 0.000 0.828 190 A CB 0.862 19.888 19.000 0.043 0.000 1.091 190 A HN 0.661 nan 8.150 nan 0.000 0.493 191 c N -0.544 118.096 118.600 0.066 0.000 3.318 191 c HA 0.560 5.130 4.570 -0.001 0.000 0.322 191 c C -0.895 173.260 174.090 0.108 0.000 1.398 191 c CA -0.605 55.771 56.329 0.078 0.000 1.339 191 c CB 1.111 43.664 42.510 0.072 0.000 1.668 191 c HN 0.990 nan 8.230 nan 0.000 0.462 192 E N 1.160 121.438 120.200 0.131 0.000 2.905 192 E HA 0.371 4.721 4.350 -0.001 0.000 0.240 192 E C 0.933 177.643 176.600 0.184 0.000 0.990 192 E CA 1.947 58.446 56.400 0.165 0.000 0.954 192 E CB -0.283 29.530 29.700 0.188 0.000 0.908 192 E HN 1.199 nan 8.360 nan 0.000 0.532 193 G N 3.375 112.282 108.800 0.177 0.000 2.480 193 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.193 193 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.193 193 G C 0.708 175.714 174.900 0.176 0.000 1.004 193 G CA -0.012 45.200 45.100 0.186 0.000 0.696 193 G HN 0.495 nan 8.290 nan 0.000 0.478 194 D N 1.336 121.825 120.400 0.149 0.000 2.323 194 D HA 0.164 4.804 4.640 -0.001 0.000 0.209 194 D C 1.303 177.688 176.300 0.142 0.000 0.973 194 D CA 0.711 54.789 54.000 0.130 0.000 0.874 194 D CB 0.067 40.927 40.800 0.101 0.000 0.930 194 D HN 0.298 nan 8.370 nan 0.000 0.521 195 S N -0.302 115.496 115.700 0.163 0.000 2.715 195 S HA 0.168 4.637 4.470 -0.001 0.000 0.318 195 S C 1.563 176.244 174.600 0.134 0.000 1.242 195 S CA 1.013 59.327 58.200 0.190 0.000 1.044 195 S CB 0.446 63.799 63.200 0.256 0.000 0.760 195 S HN 0.536 nan 8.310 nan 0.000 0.501 196 G N 2.598 111.486 108.800 0.147 0.000 2.241 196 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.244 196 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.244 196 G C 0.404 175.411 174.900 0.177 0.000 0.998 196 G CA -0.047 45.136 45.100 0.138 0.000 0.621 196 G HN 1.193 nan 8.290 nan 0.000 0.519 197 G N 0.971 109.879 108.800 0.181 0.000 2.441 197 G HA2 0.498 4.458 3.960 -0.001 0.000 0.243 197 G HA3 0.498 4.458 3.960 -0.001 0.000 0.243 197 G C -2.086 172.970 174.900 0.260 0.000 1.281 197 G CA -0.323 44.892 45.100 0.192 0.000 0.854 197 G HN 0.266 nan 8.290 nan 0.000 0.560 198 P HA 0.106 nan 4.420 nan 0.000 0.271 198 P C -0.767 176.739 177.300 0.343 0.000 1.220 198 P CA -0.087 63.198 63.100 0.308 0.000 0.768 198 P CB 0.529 32.420 31.700 0.319 0.000 0.848 199 F N 5.831 125.929 119.950 0.248 0.000 2.334 199 F HA 0.387 4.913 4.527 -0.001 0.000 0.367 199 F C -0.273 175.629 175.800 0.170 0.000 1.115 199 F CA -0.759 57.349 58.000 0.181 0.000 1.116 199 F CB 0.404 39.455 39.000 0.085 0.000 1.230 199 F HN 0.094 nan 8.300 nan 0.000 0.484 200 V N 4.591 124.516 119.914 0.018 0.000 2.850 200 V HA 0.695 4.814 4.120 -0.001 0.000 0.315 200 V C -0.518 175.638 176.094 0.103 0.000 1.064 200 V CA -0.856 61.553 62.300 0.181 0.000 0.979 200 V CB 1.956 34.008 31.823 0.383 0.000 1.039 200 V HN 0.826 nan 8.190 nan 0.000 0.452 201 M N 2.551 122.242 119.600 0.153 0.000 2.501 201 M HA 0.515 4.995 4.480 -0.001 0.000 0.293 201 M C -0.987 175.172 176.300 -0.235 0.000 1.192 201 M CA -0.589 54.689 55.300 -0.037 0.000 0.886 201 M CB 2.906 35.509 32.600 0.004 0.000 1.710 201 M HN 0.809 nan 8.290 nan 0.000 0.457 202 K N 1.321 121.384 120.400 -0.561 0.000 2.334 202 K HA 0.382 4.702 4.320 -0.001 0.000 0.265 202 K C 0.015 176.386 176.600 -0.382 0.000 1.039 202 K CA -0.124 55.674 56.287 -0.816 0.000 0.920 202 K CB 1.556 33.239 32.500 -1.363 0.000 1.160 202 K HN 0.746 nan 8.250 nan 0.000 0.451 203 S N 3.752 119.356 115.700 -0.160 0.000 2.110 203 S HA -0.143 4.326 4.470 -0.001 0.000 0.152 203 S C 0.781 175.309 174.600 -0.119 0.000 1.404 203 S CA 1.429 59.592 58.200 -0.062 0.000 2.390 203 S CB -0.179 63.110 63.200 0.147 0.000 0.276 203 S HN 1.006 nan 8.310 nan 0.000 0.349 204 N N 1.721 120.424 118.700 0.005 0.000 2.339 204 N HA -0.347 4.392 4.740 -0.001 0.000 0.233 204 N C 0.348 175.853 175.510 -0.008 0.000 1.347 204 N CA 1.877 54.935 53.050 0.013 0.000 0.817 204 N CB -2.371 36.146 38.487 0.050 0.000 1.269 204 N HN 0.795 nan 8.380 nan 0.000 0.608 205 N N -2.019 116.656 118.700 -0.042 0.000 2.878 205 N HA -0.249 4.491 4.740 -0.001 0.000 0.247 205 N C -1.052 174.400 175.510 -0.096 0.000 1.021 205 N CA 0.926 53.931 53.050 -0.075 0.000 0.873 205 N CB -0.436 38.033 38.487 -0.030 0.000 1.128 205 N HN 0.586 nan 8.380 nan 0.000 0.571 206 R N -0.611 119.825 120.500 -0.107 0.000 2.549 206 R HA 0.288 4.628 4.340 -0.001 0.000 0.267 206 R C -0.608 175.508 176.300 -0.306 0.000 1.045 206 R CA -0.181 55.828 56.100 -0.151 0.000 1.115 206 R CB 0.465 30.615 30.300 -0.249 0.000 1.121 206 R HN 0.070 nan 8.270 nan 0.000 0.543 207 W N 1.016 122.155 121.300 -0.268 0.000 2.391 207 W HA 0.316 4.976 4.660 -0.000 0.000 0.311 207 W C -0.619 175.598 176.519 -0.503 0.000 1.087 207 W CA -0.107 57.085 57.345 -0.255 0.000 1.209 207 W CB 0.606 29.979 29.460 -0.145 0.000 1.273 207 W HN 0.382 nan 8.180 nan 0.000 0.482 208 Y N 1.141 121.427 120.300 -0.023 0.000 2.468 208 Y HA 0.291 4.840 4.550 -0.001 0.000 0.342 208 Y C 0.142 176.037 175.900 -0.009 0.000 1.021 208 Y CA -1.290 56.779 58.100 -0.052 0.000 1.079 208 Y CB 1.915 40.342 38.460 -0.055 0.000 1.226 208 Y HN 0.288 nan 8.280 nan 0.000 0.460 209 Q N 3.038 122.934 119.800 0.161 0.000 2.430 209 Q HA 0.245 4.585 4.340 -0.001 0.000 0.245 209 Q C -0.024 176.123 176.000 0.245 0.000 1.021 209 Q CA -0.543 55.364 55.803 0.174 0.000 0.867 209 Q CB 0.650 29.444 28.738 0.093 0.000 1.210 209 Q HN 0.760 nan 8.270 nan 0.000 0.487 210 M N 1.421 121.196 119.600 0.291 0.000 2.193 210 M HA 0.193 4.673 4.480 -0.001 0.000 0.265 210 M C 0.929 177.454 176.300 0.375 0.000 1.071 210 M CA 1.003 56.448 55.300 0.242 0.000 1.140 210 M CB -0.667 31.979 32.600 0.077 0.000 1.369 210 M HN 0.577 nan 8.290 nan 0.000 0.423 211 G N -0.493 108.596 108.800 0.482 0.000 3.022 211 G HA2 0.736 4.696 3.960 -0.001 0.000 0.284 211 G HA3 0.736 4.696 3.960 -0.001 0.000 0.284 211 G C -1.379 173.733 174.900 0.353 0.000 1.375 211 G CA -0.639 44.670 45.100 0.348 0.000 0.902 211 G HN 0.166 nan 8.290 nan 0.000 0.538 212 I N 0.493 121.231 120.570 0.281 0.000 2.499 212 I HA 0.237 4.406 4.170 -0.001 0.000 0.288 212 I C -0.190 176.074 176.117 0.245 0.000 1.048 212 I CA -0.936 60.535 61.300 0.284 0.000 1.062 212 I CB 2.399 40.519 38.000 0.200 0.000 1.238 212 I HN 0.117 nan 8.210 nan 0.000 0.426 213 V N 5.327 125.388 119.914 0.246 0.000 2.475 213 V HA -0.072 4.047 4.120 -0.001 0.000 0.292 213 V C 0.949 177.041 176.094 -0.003 0.000 1.003 213 V CA 0.905 63.162 62.300 -0.071 0.000 1.120 213 V CB 0.677 32.527 31.823 0.046 0.000 0.937 213 V HN 0.974 nan 8.190 nan 0.000 0.476 214 S N 5.857 121.491 115.700 -0.110 0.000 2.826 214 S HA 0.327 4.796 4.470 -0.001 0.000 0.193 214 S C 0.091 174.763 174.600 0.120 0.000 0.838 214 S CA 0.084 58.361 58.200 0.128 0.000 0.844 214 S CB 0.465 63.796 63.200 0.220 0.000 0.816 214 S HN 0.863 nan 8.310 nan 0.000 0.626 215 W N 0.015 121.268 121.300 -0.080 0.000 2.988 215 W HA 0.675 5.334 4.660 -0.000 0.000 0.355 215 W C -0.430 176.133 176.519 0.074 0.000 1.233 215 W CA -0.482 56.828 57.345 -0.058 0.000 1.176 215 W CB 0.346 29.742 29.460 -0.106 0.000 1.477 215 W HN 0.603 nan 8.180 nan 0.000 0.582 216 G N 0.127 108.911 108.800 -0.026 0.000 2.488 216 G HA2 0.457 4.417 3.960 -0.001 0.000 0.301 216 G HA3 0.457 4.417 3.960 -0.001 0.000 0.301 216 G C -1.910 173.088 174.900 0.163 0.000 1.339 216 G CA -0.853 44.140 45.100 -0.178 0.000 0.803 216 G HN 0.517 nan 8.290 nan 0.000 0.482 220 c N 1.645 120.269 118.600 0.041 0.000 2.541 220 c HA 0.412 4.982 4.570 -0.001 0.000 0.405 220 c C 0.143 174.245 174.090 0.021 0.000 1.345 220 c CA -0.843 55.506 56.329 0.033 0.000 1.677 220 c CB -1.936 40.601 42.510 0.046 0.000 2.361 220 c HN 0.081 nan 8.230 nan 0.000 0.583 221 R N 0.332 120.813 120.500 -0.031 0.000 2.824 221 R HA 0.042 4.382 4.340 -0.001 0.000 0.267 221 R C -1.586 174.663 176.300 -0.085 0.000 1.035 221 R CA -0.227 55.849 56.100 -0.041 0.000 0.887 221 R CB 1.205 31.488 30.300 -0.028 0.000 1.262 221 R HN -0.355 nan 8.270 nan 0.000 0.487 222 D N 0.891 121.252 120.400 -0.064 0.000 2.343 222 D HA 0.063 4.702 4.640 -0.001 0.000 0.255 222 D C 1.173 177.404 176.300 -0.114 0.000 1.187 222 D CA 0.697 54.650 54.000 -0.078 0.000 0.875 222 D CB 0.548 41.328 40.800 -0.033 0.000 1.136 222 D HN 0.334 nan 8.370 nan 0.000 0.469 223 G N 2.079 110.758 108.800 -0.202 0.000 2.176 223 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.253 223 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.253 223 G C 0.246 174.925 174.900 -0.368 0.000 0.979 223 G CA -0.113 44.861 45.100 -0.209 0.000 0.641 223 G HN 0.394 nan 8.290 nan 0.000 0.530 224 K N -0.675 119.422 120.400 -0.505 0.000 2.295 224 K HA 0.785 5.104 4.320 -0.001 0.000 0.239 224 K C -0.795 175.324 176.600 -0.802 0.000 0.991 224 K CA -0.626 55.407 56.287 -0.424 0.000 0.845 224 K CB 1.698 34.118 32.500 -0.134 0.000 1.197 224 K HN 0.178 nan 8.250 nan 0.000 0.441 225 Y N -1.537 118.699 120.300 -0.106 0.000 2.634 225 Y HA 0.481 5.031 4.550 -0.001 0.000 0.340 225 Y C 0.702 176.322 175.900 -0.468 0.000 1.058 225 Y CA -1.128 56.805 58.100 -0.278 0.000 1.081 225 Y CB 1.731 39.960 38.460 -0.386 0.000 1.295 225 Y HN 0.674 nan 8.280 nan 0.000 0.487 226 G N 0.582 109.245 108.800 -0.229 0.000 2.356 226 G HA2 0.535 4.495 3.960 -0.001 0.000 0.298 226 G HA3 0.535 4.495 3.960 -0.001 0.000 0.298 226 G C -1.644 172.885 174.900 -0.618 0.000 1.145 226 G CA -0.295 44.606 45.100 -0.331 0.000 0.850 226 G HN 0.313 nan 8.290 nan 0.000 0.487 227 F N 0.811 120.375 119.950 -0.643 0.000 2.436 227 F HA 0.514 5.041 4.527 -0.000 0.000 0.340 227 F C -0.435 174.976 175.800 -0.649 0.000 1.113 227 F CA -0.479 57.162 58.000 -0.599 0.000 1.022 227 F CB 1.878 40.281 39.000 -0.994 0.000 1.128 227 F HN 0.317 nan 8.300 nan 0.000 0.466 228 Y N 0.980 121.062 120.300 -0.362 0.000 2.485 228 Y HA 0.196 4.746 4.550 -0.000 0.000 0.345 228 Y C 0.390 175.968 175.900 -0.537 0.000 0.998 228 Y CA -1.490 56.302 58.100 -0.513 0.000 1.059 228 Y CB 0.932 38.820 38.460 -0.954 0.000 1.234 228 Y HN -0.083 nan 8.280 nan 0.000 0.461 229 T N 3.754 118.243 114.554 -0.110 0.000 2.799 229 T HA 0.010 4.359 4.350 -0.001 0.000 0.296 229 T C 0.289 174.961 174.700 -0.047 0.000 0.947 229 T CA -0.557 61.533 62.100 -0.018 0.000 1.141 229 T CB 0.085 68.999 68.868 0.078 0.000 0.891 229 T HN -0.161 nan 8.240 nan 0.000 0.533 230 H N 4.948 123.991 119.070 -0.044 0.000 3.232 230 H HA 0.107 4.663 4.556 -0.001 0.000 0.254 230 H C 1.032 176.468 175.328 0.181 0.000 1.213 230 H CA -0.392 55.758 56.048 0.170 0.000 1.503 230 H CB -0.077 29.822 29.762 0.228 0.000 1.563 230 H HN 0.393 nan 8.280 nan 0.000 0.490 231 V N 6.195 126.311 119.914 0.337 0.000 2.255 231 V HA -0.298 3.821 4.120 -0.001 0.000 0.247 231 V C 2.238 178.542 176.094 0.351 0.000 1.051 231 V CA 1.912 64.394 62.300 0.305 0.000 1.018 231 V CB -0.928 31.057 31.823 0.271 0.000 0.641 231 V HN 0.620 nan 8.190 nan 0.000 0.445 232 F N 1.259 121.403 119.950 0.324 0.000 2.115 232 F HA -0.245 4.282 4.527 -0.000 0.000 0.300 232 F C 2.595 178.524 175.800 0.215 0.000 1.092 232 F CA 1.876 60.033 58.000 0.263 0.000 1.245 232 F CB -0.407 38.745 39.000 0.253 0.000 0.995 232 F HN -0.004 nan 8.300 nan 0.000 0.481 233 R N -0.041 120.501 120.500 0.069 0.000 2.083 233 R HA -0.172 4.168 4.340 -0.001 0.000 0.237 233 R C 1.992 178.200 176.300 -0.153 0.000 1.137 233 R CA 1.914 57.899 56.100 -0.191 0.000 0.951 233 R CB -0.861 29.322 30.300 -0.194 0.000 0.851 233 R HN 0.329 nan 8.270 nan 0.000 0.434 234 L N 0.984 122.197 121.223 -0.016 0.000 2.610 234 L HA 0.013 4.352 4.340 -0.001 0.000 0.232 234 L C 2.182 179.123 176.870 0.117 0.000 1.149 234 L CA 0.657 55.533 54.840 0.059 0.000 0.872 234 L CB -0.277 41.831 42.059 0.080 0.000 0.992 234 L HN 0.058 nan 8.230 nan 0.000 0.447 235 K N 0.880 121.263 120.400 -0.029 0.000 2.113 235 K HA -0.232 4.088 4.320 -0.001 0.000 0.208 235 K C 1.920 178.519 176.600 -0.002 0.000 1.047 235 K CA 1.431 57.709 56.287 -0.015 0.000 0.928 235 K CB 0.080 32.517 32.500 -0.104 0.000 0.716 235 K HN 0.296 nan 8.250 nan 0.000 0.446 236 K N -0.607 119.774 120.400 -0.032 0.000 2.113 236 K HA -0.225 4.094 4.320 -0.001 0.000 0.208 236 K C 1.817 178.460 176.600 0.072 0.000 1.047 236 K CA 1.922 58.209 56.287 0.000 0.000 0.928 236 K CB -0.320 32.177 32.500 -0.004 0.000 0.716 236 K HN 0.384 nan 8.250 nan 0.000 0.446 237 W N 1.643 122.919 121.300 -0.040 0.000 2.418 237 W HA -0.040 4.620 4.660 -0.001 0.000 0.292 237 W C 1.480 177.949 176.519 -0.084 0.000 1.213 237 W CA 0.918 58.242 57.345 -0.035 0.000 1.283 237 W CB -0.060 29.442 29.460 0.070 0.000 1.119 237 W HN -0.100 nan 8.180 nan 0.000 0.542 238 I N 0.476 120.998 120.570 -0.080 0.000 2.179 238 I HA -0.353 3.816 4.170 -0.001 0.000 0.242 238 I C 2.771 178.620 176.117 -0.447 0.000 1.088 238 I CA 1.679 62.742 61.300 -0.396 0.000 1.357 238 I CB -0.962 36.949 38.000 -0.147 0.000 1.051 238 I HN 0.093 nan 8.210 nan 0.000 0.409 239 Q N 1.541 121.189 119.800 -0.253 0.000 2.045 239 Q HA -0.320 4.019 4.340 -0.001 0.000 0.206 239 Q C 2.263 178.096 176.000 -0.279 0.000 0.991 239 Q CA 2.352 58.020 55.803 -0.224 0.000 0.851 239 Q CB -0.122 28.543 28.738 -0.122 0.000 0.911 239 Q HN 0.395 nan 8.270 nan 0.000 0.418 240 K N -0.312 119.928 120.400 -0.268 0.000 2.000 240 K HA -0.213 4.107 4.320 -0.001 0.000 0.218 240 K C 2.020 178.374 176.600 -0.409 0.000 1.053 240 K CA 2.194 58.315 56.287 -0.276 0.000 0.946 240 K CB -0.343 32.026 32.500 -0.218 0.000 0.723 240 K HN 0.112 nan 8.250 nan 0.000 0.446 241 V N 1.706 121.218 119.914 -0.670 0.000 2.214 241 V HA -0.328 3.792 4.120 -0.001 0.000 0.247 241 V C 2.431 178.148 176.094 -0.628 0.000 1.051 241 V CA 2.407 64.231 62.300 -0.793 0.000 1.003 241 V CB -0.482 30.628 31.823 -1.189 0.000 0.635 241 V HN 0.384 nan 8.190 nan 0.000 0.447 242 I N 0.266 120.415 120.570 -0.701 0.000 2.151 242 I HA -0.264 3.905 4.170 -0.001 0.000 0.243 242 I C 1.982 177.943 176.117 -0.260 0.000 1.080 242 I CA 1.902 62.859 61.300 -0.571 0.000 1.339 242 I CB -0.517 37.067 38.000 -0.693 0.000 1.039 242 I HN 0.366 nan 8.210 nan 0.000 0.409 243 D N 0.335 120.591 120.400 -0.239 0.000 2.349 243 D HA 0.022 4.661 4.640 -0.001 0.000 0.215 243 D C 1.015 177.248 176.300 -0.112 0.000 1.016 243 D CA 0.423 54.341 54.000 -0.136 0.000 0.870 243 D CB -0.036 40.694 40.800 -0.116 0.000 0.917 243 D HN 0.209 nan 8.370 nan 0.000 0.524 244 R N 1.085 121.495 120.500 -0.150 0.000 4.164 244 R HA 0.214 4.553 4.340 -0.001 0.000 0.195 244 R C 0.014 176.268 176.300 -0.076 0.000 1.712 244 R CA -0.153 55.880 56.100 -0.111 0.000 1.457 244 R CB -0.610 29.608 30.300 -0.137 0.000 1.387 244 R HN 0.126 nan 8.270 nan 0.000 0.785 245 L N 0.270 121.468 121.223 -0.042 0.000 3.634 245 L HA -0.262 4.078 4.340 -0.001 0.000 0.647 245 L C 1.350 178.234 176.870 0.024 0.000 1.199 245 L CA 0.238 55.075 54.840 -0.005 0.000 1.027 245 L CB -1.169 40.890 42.059 -0.000 0.000 1.511 245 L HN 0.684 nan 8.230 nan 0.000 0.855 246 G N -0.347 108.485 108.800 0.053 0.000 2.464 246 G HA2 0.066 4.025 3.960 -0.001 0.000 0.214 246 G HA3 0.066 4.025 3.960 -0.001 0.000 0.214 246 G C 0.707 175.678 174.900 0.118 0.000 1.218 246 G CA 1.210 46.394 45.100 0.139 0.000 0.794 246 G HN 0.492 nan 8.290 nan 0.000 0.542 247 S N 0.000 115.756 115.700 0.093 0.000 2.498 247 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 247 S CA 0.000 58.238 58.200 0.063 0.000 1.107 247 S CB 0.000 63.234 63.200 0.057 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517