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 3pwq_1_K DATA FIRST_RESID 5 DATA SEQUENCE TAYTLRLGDN CLVLSQRLGE WCGHAPELEI DLALANIGLD LLGQARNFLS DATA SEQUENCE YAAELAGEGD EDTLAFTRDE RQFSNLLLVE QPNGNFADTI ARQYFIDAWH DATA SEQUENCE VALFTRLMES RDPQLAAISA KAIKEARYHL RFSRGWLERL GNGTDVSGQK DATA SEQUENCE MQQAINKLWR FTAELFDADE IDIALSEEGI AVDPRTLRAA WEAEVFAGIN DATA SEQUENCE EATLNVPQEQ AYRTGGKKGL HTEHLGPMLA EMQY 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.707 174.700 0.011 0.000 1.109 5 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 5 T CB 0.000 68.835 68.868 -0.055 0.000 0.612 6 A N 0.581 123.421 122.820 0.033 0.000 1.933 6 A HA 0.003 4.321 4.320 -0.003 0.000 0.218 6 A C 1.867 179.486 177.584 0.059 0.000 1.175 6 A CA 1.955 54.011 52.037 0.031 0.000 0.628 6 A CB -0.916 18.105 19.000 0.035 0.000 0.814 6 A HN 0.568 nan 8.150 nan 0.000 0.444 7 Y N 1.344 121.644 120.300 -0.001 0.000 2.181 7 Y HA -0.188 4.361 4.550 -0.003 0.000 0.288 7 Y C 2.697 178.607 175.900 0.017 0.000 1.146 7 Y CA 2.342 60.452 58.100 0.016 0.000 1.164 7 Y CB -0.496 37.989 38.460 0.042 0.000 0.982 7 Y HN 0.343 nan 8.280 nan 0.000 0.515 8 T N 0.642 115.299 114.554 0.171 0.000 2.777 8 T HA -0.208 4.140 4.350 -0.003 0.000 0.266 8 T C 2.343 177.044 174.700 0.000 0.000 1.040 8 T CA 1.878 64.080 62.100 0.171 0.000 1.141 8 T CB -1.152 67.880 68.868 0.273 0.000 0.868 8 T HN 0.334 nan 8.240 nan 0.000 0.444 9 L N 1.866 123.071 121.223 -0.031 0.000 2.042 9 L HA -0.006 4.332 4.340 -0.003 0.000 0.210 9 L C 2.684 179.461 176.870 -0.154 0.000 1.076 9 L CA 2.274 57.062 54.840 -0.086 0.000 0.749 9 L CB -1.709 40.292 42.059 -0.097 0.000 0.893 9 L HN 0.303 nan 8.230 nan 0.000 0.432 10 R N -0.309 120.084 120.500 -0.179 0.000 2.083 10 R HA -0.101 4.238 4.340 -0.003 0.000 0.237 10 R C 2.317 178.479 176.300 -0.229 0.000 1.137 10 R CA 1.630 57.617 56.100 -0.190 0.000 0.951 10 R CB -0.662 29.509 30.300 -0.215 0.000 0.851 10 R HN 0.661 nan 8.270 nan 0.000 0.434 11 L N -0.196 120.788 121.223 -0.398 0.000 2.083 11 L HA -0.094 4.244 4.340 -0.003 0.000 0.209 11 L C 2.629 179.209 176.870 -0.484 0.000 1.083 11 L CA 1.382 55.889 54.840 -0.555 0.000 0.752 11 L CB -0.891 40.504 42.059 -1.107 0.000 0.899 11 L HN 0.401 nan 8.230 nan 0.000 0.433 12 G N -0.205 108.377 108.800 -0.362 0.000 2.421 12 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.216 12 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.216 12 G C 1.132 176.037 174.900 0.008 0.000 1.171 12 G CA 0.895 45.999 45.100 0.006 0.000 0.775 12 G HN 0.287 nan 8.290 nan 0.000 0.543 13 D N 1.018 121.381 120.400 -0.061 0.000 2.104 13 D HA -0.114 4.524 4.640 -0.003 0.000 0.194 13 D C 2.434 178.783 176.300 0.083 0.000 0.994 13 D CA 0.892 54.895 54.000 0.004 0.000 0.830 13 D CB -0.298 40.477 40.800 -0.041 0.000 0.959 13 D HN 0.149 nan 8.370 nan 0.000 0.452 14 N N 0.453 119.177 118.700 0.040 0.000 2.036 14 N HA -0.151 4.587 4.740 -0.003 0.000 0.195 14 N C 2.110 177.707 175.510 0.145 0.000 1.037 14 N CA 1.100 54.192 53.050 0.070 0.000 0.855 14 N CB -0.964 37.578 38.487 0.091 0.000 1.033 14 N HN 0.275 nan 8.380 nan 0.000 0.423 15 C N 0.592 120.010 119.300 0.197 0.000 2.429 15 C HA 0.008 4.466 4.460 -0.003 0.000 0.277 15 C C 2.784 177.869 174.990 0.159 0.000 1.262 15 C CA -0.118 59.038 59.018 0.231 0.000 1.733 15 C CB -1.271 26.628 27.740 0.266 0.000 2.010 15 C HN 0.389 nan 8.230 nan 0.000 0.483 16 L N 1.198 122.501 121.223 0.135 0.000 1.994 16 L HA -0.087 4.251 4.340 -0.003 0.000 0.208 16 L C 2.544 179.473 176.870 0.099 0.000 1.071 16 L CA 1.940 56.847 54.840 0.111 0.000 0.745 16 L CB -0.835 41.293 42.059 0.114 0.000 0.892 16 L HN 0.202 nan 8.230 nan 0.000 0.431 17 V N -0.492 119.486 119.914 0.107 0.000 2.343 17 V HA -0.270 3.848 4.120 -0.003 0.000 0.247 17 V C 2.497 178.614 176.094 0.039 0.000 1.051 17 V CA 1.757 64.085 62.300 0.046 0.000 1.036 17 V CB -0.736 31.101 31.823 0.023 0.000 0.654 17 V HN 0.494 nan 8.190 nan 0.000 0.451 18 L N 1.066 122.328 121.223 0.065 0.000 2.093 18 L HA -0.122 4.217 4.340 -0.003 0.000 0.208 18 L C 2.729 179.645 176.870 0.076 0.000 1.085 18 L CA 2.374 57.257 54.840 0.070 0.000 0.755 18 L CB -0.778 41.340 42.059 0.098 0.000 0.904 18 L HN 0.531 nan 8.230 nan 0.000 0.435 19 S N -1.809 113.940 115.700 0.081 0.000 2.368 19 S HA -0.233 4.236 4.470 -0.003 0.000 0.225 19 S C 1.914 176.553 174.600 0.065 0.000 1.030 19 S CA 0.924 59.166 58.200 0.070 0.000 0.999 19 S CB -0.608 62.636 63.200 0.074 0.000 0.844 19 S HN 0.518 nan 8.310 nan 0.000 0.459 20 Q N 1.086 120.920 119.800 0.056 0.000 2.084 20 Q HA 0.034 4.372 4.340 -0.003 0.000 0.202 20 Q C 2.491 178.521 176.000 0.052 0.000 0.978 20 Q CA 1.165 56.996 55.803 0.046 0.000 0.844 20 Q CB -0.437 28.312 28.738 0.019 0.000 0.898 20 Q HN 0.494 nan 8.270 nan 0.000 0.426 21 R N 0.385 120.919 120.500 0.056 0.000 2.073 21 R HA -0.050 4.288 4.340 -0.003 0.000 0.234 21 R C 2.451 178.850 176.300 0.165 0.000 1.134 21 R CA 0.884 57.031 56.100 0.079 0.000 0.952 21 R CB -0.812 29.533 30.300 0.075 0.000 0.850 21 R HN 0.300 nan 8.270 nan 0.000 0.433 22 L N -0.576 120.753 121.223 0.176 0.000 2.093 22 L HA -0.063 4.276 4.340 -0.003 0.000 0.208 22 L C 2.508 179.503 176.870 0.207 0.000 1.085 22 L CA 1.277 56.261 54.840 0.240 0.000 0.755 22 L CB -0.854 41.269 42.059 0.107 0.000 0.904 22 L HN 0.305 nan 8.230 nan 0.000 0.435 23 G N -0.015 108.856 108.800 0.118 0.000 2.469 23 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.220 23 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.220 23 G C 1.349 176.294 174.900 0.075 0.000 1.136 23 G CA 0.679 45.828 45.100 0.082 0.000 0.759 23 G HN 0.464 nan 8.290 nan 0.000 0.562 24 E N -0.807 119.435 120.200 0.069 0.000 2.409 24 E HA -0.098 4.250 4.350 -0.003 0.000 0.198 24 E C 1.835 178.409 176.600 -0.044 0.000 1.024 24 E CA 0.306 56.709 56.400 0.005 0.000 0.861 24 E CB -0.131 29.540 29.700 -0.049 0.000 0.788 24 E HN 0.757 nan 8.360 nan 0.000 0.521 25 W N 0.513 121.756 121.300 -0.095 0.000 2.770 25 W HA 0.066 4.724 4.660 -0.003 0.000 0.256 25 W C 0.886 177.078 176.519 -0.545 0.000 1.291 25 W CA -0.471 56.698 57.345 -0.294 0.000 1.396 25 W CB 0.015 29.392 29.460 -0.140 0.000 1.114 25 W HN -0.060 nan 8.180 nan 0.000 0.637 26 C N 1.754 121.006 119.300 -0.080 0.000 2.067 26 C HA 0.190 4.649 4.460 -0.003 0.000 0.397 26 C C 1.801 176.686 174.990 -0.175 0.000 1.545 26 C CA 1.816 60.779 59.018 -0.092 0.000 1.460 26 C CB -0.936 26.784 27.740 -0.033 0.000 2.591 26 C HN 0.894 nan 8.230 nan 0.000 0.585 27 G N 4.622 113.361 108.800 -0.101 0.000 2.579 27 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.222 27 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.222 27 G C 0.547 175.453 174.900 0.009 0.000 1.201 27 G CA 0.587 45.665 45.100 -0.036 0.000 0.710 27 G HN 1.556 nan 8.290 nan 0.000 0.516 28 H N 0.864 119.992 119.070 0.098 0.000 2.503 28 H HA 0.763 5.318 4.556 -0.002 0.000 0.296 28 H C 0.908 176.361 175.328 0.208 0.000 1.097 28 H CA 0.390 56.501 56.048 0.105 0.000 1.055 28 H CB -0.259 29.539 29.762 0.060 0.000 1.580 28 H HN 0.864 nan 8.280 nan 0.000 0.546 29 A N 2.343 125.252 122.820 0.149 0.000 2.406 29 A HA 0.196 4.514 4.320 -0.003 0.000 0.243 29 A C -1.109 176.442 177.584 -0.055 0.000 1.082 29 A CA -1.083 50.975 52.037 0.035 0.000 0.786 29 A CB 0.333 19.208 19.000 -0.209 0.000 1.029 29 A HN 0.243 nan 8.150 nan 0.000 0.495 30 P HA -0.016 nan 4.420 nan 0.000 0.222 30 P C 0.074 177.283 177.300 -0.152 0.000 1.147 30 P CA 1.279 64.266 63.100 -0.188 0.000 0.790 30 P CB 0.268 31.763 31.700 -0.342 0.000 0.780 31 E N -2.618 117.465 120.200 -0.195 0.000 2.429 31 E HA 0.205 4.553 4.350 -0.003 0.000 0.276 31 E C 0.077 176.633 176.600 -0.073 0.000 0.953 31 E CA -0.822 55.523 56.400 -0.093 0.000 0.787 31 E CB 1.558 31.226 29.700 -0.053 0.000 1.307 31 E HN -0.249 nan 8.360 nan 0.000 0.458 32 L N 1.896 123.106 121.223 -0.022 0.000 2.017 32 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 32 L C 2.118 178.987 176.870 -0.000 0.000 1.073 32 L CA 2.216 57.050 54.840 -0.011 0.000 0.745 32 L CB -0.375 41.688 42.059 0.007 0.000 0.894 32 L HN 0.687 nan 8.230 nan 0.000 0.432 33 E N 0.208 120.430 120.200 0.037 0.000 2.048 33 E HA -0.279 4.069 4.350 -0.003 0.000 0.202 33 E C 2.037 178.688 176.600 0.084 0.000 1.021 33 E CA 2.621 59.075 56.400 0.090 0.000 0.825 33 E CB -0.554 29.249 29.700 0.172 0.000 0.756 33 E HN 0.630 nan 8.360 nan 0.000 0.454 34 I N 0.648 121.241 120.570 0.038 0.000 2.226 34 I HA -0.253 3.915 4.170 -0.003 0.000 0.245 34 I C 2.299 178.336 176.117 -0.134 0.000 1.100 34 I CA 1.423 62.691 61.300 -0.053 0.000 1.374 34 I CB -0.463 37.276 38.000 -0.435 0.000 1.057 34 I HN 0.204 nan 8.210 nan 0.000 0.413 35 D N 1.073 121.393 120.400 -0.133 0.000 2.106 35 D HA -0.171 4.468 4.640 -0.003 0.000 0.191 35 D C 2.356 178.607 176.300 -0.083 0.000 0.997 35 D CA 1.534 55.469 54.000 -0.108 0.000 0.834 35 D CB -0.070 40.689 40.800 -0.069 0.000 0.956 35 D HN 0.270 nan 8.370 nan 0.000 0.448 36 L N 0.535 121.726 121.223 -0.054 0.000 2.083 36 L HA -0.154 4.184 4.340 -0.003 0.000 0.209 36 L C 2.683 179.503 176.870 -0.083 0.000 1.083 36 L CA 1.059 55.870 54.840 -0.047 0.000 0.752 36 L CB -0.381 41.667 42.059 -0.019 0.000 0.899 36 L HN -0.023 nan 8.230 nan 0.000 0.433 37 A N 0.245 122.997 122.820 -0.112 0.000 1.873 37 A HA -0.142 4.176 4.320 -0.003 0.000 0.215 37 A C 2.254 179.622 177.584 -0.360 0.000 1.186 37 A CA 1.320 53.204 52.037 -0.255 0.000 0.616 37 A CB -0.653 18.145 19.000 -0.336 0.000 0.823 37 A HN 0.333 nan 8.150 nan 0.000 0.442 38 L N -0.752 120.293 121.223 -0.296 0.000 2.017 38 L HA -0.199 4.139 4.340 -0.003 0.000 0.208 38 L C 3.138 179.929 176.870 -0.133 0.000 1.073 38 L CA 1.065 55.766 54.840 -0.233 0.000 0.745 38 L CB -0.673 41.259 42.059 -0.211 0.000 0.894 38 L HN 0.445 nan 8.230 nan 0.000 0.432 39 A N 0.340 123.105 122.820 -0.092 0.000 1.892 39 A HA -0.287 4.031 4.320 -0.003 0.000 0.218 39 A C 2.057 179.608 177.584 -0.054 0.000 1.188 39 A CA 2.458 54.467 52.037 -0.048 0.000 0.631 39 A CB -0.768 18.211 19.000 -0.035 0.000 0.822 39 A HN 0.432 nan 8.150 nan 0.000 0.447 40 N N -0.191 118.461 118.700 -0.079 0.000 2.120 40 N HA -0.073 4.665 4.740 -0.003 0.000 0.188 40 N C 1.528 177.009 175.510 -0.048 0.000 1.024 40 N CA 1.602 54.614 53.050 -0.063 0.000 0.852 40 N CB -0.378 38.063 38.487 -0.076 0.000 1.003 40 N HN 0.554 nan 8.380 nan 0.000 0.424 41 I N -0.276 120.228 120.570 -0.110 0.000 2.208 41 I HA -0.192 3.976 4.170 -0.003 0.000 0.245 41 I C 2.348 178.390 176.117 -0.127 0.000 1.097 41 I CA 1.248 62.439 61.300 -0.181 0.000 1.363 41 I CB -0.784 37.002 38.000 -0.358 0.000 1.051 41 I HN 0.200 nan 8.210 nan 0.000 0.413 42 G N 1.315 110.072 108.800 -0.072 0.000 2.491 42 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.218 42 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.218 42 G C 1.627 176.537 174.900 0.016 0.000 1.180 42 G CA 0.789 45.883 45.100 -0.011 0.000 0.774 42 G HN 0.214 nan 8.290 nan 0.000 0.562 43 L N 0.822 122.051 121.223 0.010 0.000 2.083 43 L HA -0.047 4.291 4.340 -0.003 0.000 0.209 43 L C 2.529 179.420 176.870 0.037 0.000 1.083 43 L CA 1.638 56.490 54.840 0.021 0.000 0.752 43 L CB -0.340 41.723 42.059 0.007 0.000 0.899 43 L HN 0.106 nan 8.230 nan 0.000 0.433 44 D N -0.315 120.121 120.400 0.059 0.000 2.104 44 D HA -0.195 4.443 4.640 -0.003 0.000 0.194 44 D C 2.351 178.719 176.300 0.113 0.000 0.994 44 D CA 1.409 55.474 54.000 0.109 0.000 0.830 44 D CB -0.287 40.683 40.800 0.283 0.000 0.959 44 D HN 0.272 nan 8.370 nan 0.000 0.452 45 L N 0.115 121.409 121.223 0.119 0.000 2.083 45 L HA -0.148 4.190 4.340 -0.003 0.000 0.209 45 L C 2.441 179.380 176.870 0.115 0.000 1.083 45 L CA 0.282 55.205 54.840 0.138 0.000 0.752 45 L CB -0.334 41.805 42.059 0.133 0.000 0.899 45 L HN 0.047 nan 8.230 nan 0.000 0.433 46 L N 0.348 121.620 121.223 0.082 0.000 1.989 46 L HA -0.127 4.212 4.340 -0.003 0.000 0.211 46 L C 2.438 179.345 176.870 0.060 0.000 1.071 46 L CA 2.285 57.167 54.840 0.071 0.000 0.749 46 L CB -1.245 40.849 42.059 0.058 0.000 0.890 46 L HN 0.170 nan 8.230 nan 0.000 0.431 47 G N -1.584 107.240 108.800 0.040 0.000 2.476 47 G HA2 -0.329 3.630 3.960 -0.003 0.000 0.218 47 G HA3 -0.329 3.630 3.960 -0.003 0.000 0.218 47 G C 1.446 176.343 174.900 -0.006 0.000 1.164 47 G CA 0.935 46.041 45.100 0.009 0.000 0.768 47 G HN 0.573 nan 8.290 nan 0.000 0.560 48 Q N 0.204 120.012 119.800 0.015 0.000 2.061 48 Q HA -0.086 4.252 4.340 -0.003 0.000 0.204 48 Q C 3.050 179.137 176.000 0.145 0.000 0.984 48 Q CA 1.392 57.202 55.803 0.011 0.000 0.846 48 Q CB -0.324 28.470 28.738 0.093 0.000 0.902 48 Q HN 0.497 nan 8.270 nan 0.000 0.421 49 A N 1.347 124.284 122.820 0.194 0.000 1.877 49 A HA -0.212 4.106 4.320 -0.003 0.000 0.216 49 A C 2.015 179.690 177.584 0.151 0.000 1.186 49 A CA 1.396 53.569 52.037 0.226 0.000 0.620 49 A CB -0.476 18.609 19.000 0.142 0.000 0.822 49 A HN 0.226 nan 8.150 nan 0.000 0.443 50 R N -0.197 120.348 120.500 0.075 0.000 2.103 50 R HA -0.185 4.153 4.340 -0.003 0.000 0.242 50 R C 2.022 178.334 176.300 0.021 0.000 1.142 50 R CA 1.829 57.954 56.100 0.042 0.000 0.960 50 R CB -0.572 29.744 30.300 0.026 0.000 0.858 50 R HN 0.733 nan 8.270 nan 0.000 0.439 51 N N -0.225 118.447 118.700 -0.046 0.000 2.058 51 N HA -0.148 4.591 4.740 -0.003 0.000 0.191 51 N C 1.557 177.009 175.510 -0.097 0.000 1.037 51 N CA 1.237 54.196 53.050 -0.153 0.000 0.848 51 N CB -0.217 38.058 38.487 -0.353 0.000 1.021 51 N HN 0.047 nan 8.380 nan 0.000 0.422 52 F N 0.872 120.851 119.950 0.049 0.000 2.102 52 F HA -0.085 4.441 4.527 -0.001 0.000 0.298 52 F C 1.975 177.823 175.800 0.081 0.000 1.105 52 F CA 0.692 58.749 58.000 0.095 0.000 1.239 52 F CB -0.536 38.507 39.000 0.072 0.000 0.991 52 F HN -0.021 nan 8.300 nan 0.000 0.474 53 L N -0.583 120.773 121.223 0.222 0.000 2.017 53 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 53 L C 2.528 179.446 176.870 0.079 0.000 1.073 53 L CA 1.579 56.478 54.840 0.098 0.000 0.745 53 L CB -1.425 40.656 42.059 0.037 0.000 0.894 53 L HN -0.007 nan 8.230 nan 0.000 0.432 54 S N -1.711 114.040 115.700 0.085 0.000 2.365 54 S HA -0.266 4.203 4.470 -0.003 0.000 0.225 54 S C 1.958 176.634 174.600 0.126 0.000 1.039 54 S CA 1.507 59.755 58.200 0.080 0.000 1.033 54 S CB -0.522 62.714 63.200 0.060 0.000 0.887 54 S HN 0.464 nan 8.310 nan 0.000 0.447 55 Y N 2.173 122.483 120.300 0.017 0.000 2.242 55 Y HA -0.008 4.541 4.550 -0.002 0.000 0.291 55 Y C 2.362 178.292 175.900 0.050 0.000 1.137 55 Y CA 0.654 58.771 58.100 0.028 0.000 1.181 55 Y CB -0.948 37.528 38.460 0.027 0.000 0.989 55 Y HN 0.201 nan 8.280 nan 0.000 0.527 56 A N 0.340 123.142 122.820 -0.030 0.000 1.902 56 A HA -0.080 4.238 4.320 -0.003 0.000 0.217 56 A C 2.472 179.992 177.584 -0.107 0.000 1.181 56 A CA 1.870 53.839 52.037 -0.114 0.000 0.623 56 A CB -1.418 17.570 19.000 -0.019 0.000 0.818 56 A HN 0.545 nan 8.150 nan 0.000 0.443 57 A N -0.679 122.113 122.820 -0.047 0.000 1.902 57 A HA 0.040 4.359 4.320 -0.003 0.000 0.217 57 A C 2.178 179.737 177.584 -0.041 0.000 1.181 57 A CA 2.453 54.470 52.037 -0.033 0.000 0.623 57 A CB -1.116 17.883 19.000 -0.002 0.000 0.818 57 A HN 0.757 nan 8.150 nan 0.000 0.443 58 E N -0.048 120.129 120.200 -0.038 0.000 2.110 58 E HA -0.070 4.279 4.350 -0.003 0.000 0.193 58 E C 1.924 178.478 176.600 -0.076 0.000 0.988 58 E CA 1.349 57.733 56.400 -0.027 0.000 0.804 58 E CB -0.856 28.867 29.700 0.038 0.000 0.745 58 E HN 0.642 nan 8.360 nan 0.000 0.458 59 L N -0.398 120.718 121.223 -0.178 0.000 2.093 59 L HA 0.004 4.343 4.340 -0.003 0.000 0.208 59 L C 3.054 179.864 176.870 -0.101 0.000 1.085 59 L CA 1.084 55.813 54.840 -0.186 0.000 0.755 59 L CB -0.182 41.685 42.059 -0.320 0.000 0.904 59 L HN 0.434 nan 8.230 nan 0.000 0.435 60 A N -0.641 122.128 122.820 -0.085 0.000 2.016 60 A HA 0.144 4.462 4.320 -0.003 0.000 0.217 60 A C 1.915 179.479 177.584 -0.034 0.000 1.162 60 A CA 1.113 53.119 52.037 -0.052 0.000 0.662 60 A CB -0.484 18.488 19.000 -0.046 0.000 0.812 60 A HN 0.531 nan 8.150 nan 0.000 0.450 61 G N -3.176 105.606 108.800 -0.031 0.000 2.176 61 G HA2 0.189 4.147 3.960 -0.003 0.000 0.253 61 G HA3 0.189 4.147 3.960 -0.003 0.000 0.253 61 G C 0.128 175.022 174.900 -0.009 0.000 0.979 61 G CA 1.191 46.281 45.100 -0.016 0.000 0.641 61 G HN 1.638 nan 8.290 nan 0.000 0.530 62 E N -0.923 119.270 120.200 -0.011 0.000 2.413 62 E HA 0.921 5.269 4.350 -0.003 0.000 0.277 62 E C 1.269 177.868 176.600 -0.002 0.000 0.958 62 E CA 0.795 57.193 56.400 -0.003 0.000 0.779 62 E CB 0.829 30.528 29.700 -0.003 0.000 1.278 62 E HN 2.254 nan 8.360 nan 0.000 0.456 63 G N 0.586 109.390 108.800 0.007 0.000 2.752 63 G HA2 0.252 4.211 3.960 -0.003 0.000 0.234 63 G HA3 0.252 4.211 3.960 -0.003 0.000 0.234 63 G C -0.157 174.752 174.900 0.016 0.000 1.367 63 G CA 1.006 46.114 45.100 0.013 0.000 0.879 63 G HN 1.851 nan 8.290 nan 0.000 0.563 64 D N -2.583 117.833 120.400 0.025 0.000 2.867 64 D HA 0.447 5.085 4.640 -0.003 0.000 0.308 64 D C 1.389 177.708 176.300 0.031 0.000 1.202 64 D CA 0.231 54.249 54.000 0.030 0.000 1.035 64 D CB -0.179 40.645 40.800 0.040 0.000 1.427 64 D HN 0.746 nan 8.370 nan 0.000 0.570 65 E N -0.155 120.068 120.200 0.039 0.000 2.209 65 E HA -0.245 4.103 4.350 -0.003 0.000 0.196 65 E C 0.228 176.854 176.600 0.043 0.000 0.993 65 E CA 1.346 57.765 56.400 0.031 0.000 0.819 65 E CB -0.282 29.444 29.700 0.043 0.000 0.745 65 E HN 0.350 nan 8.360 nan 0.000 0.477 66 D N 1.158 121.624 120.400 0.111 0.000 2.137 66 D HA -0.114 4.525 4.640 -0.003 0.000 0.202 66 D C 2.306 178.747 176.300 0.235 0.000 0.970 66 D CA 2.328 56.477 54.000 0.248 0.000 0.837 66 D CB -0.507 40.441 40.800 0.246 0.000 0.981 66 D HN 0.456 nan 8.370 nan 0.000 0.475 67 T N -0.485 114.145 114.554 0.127 0.000 2.777 67 T HA -0.084 4.265 4.350 -0.003 0.000 0.266 67 T C 2.331 177.061 174.700 0.049 0.000 1.040 67 T CA 0.683 62.842 62.100 0.098 0.000 1.141 67 T CB -0.661 68.241 68.868 0.057 0.000 0.868 67 T HN 0.082 nan 8.240 nan 0.000 0.444 68 L N 0.978 122.196 121.223 -0.009 0.000 2.093 68 L HA 0.076 4.414 4.340 -0.003 0.000 0.208 68 L C 3.329 180.109 176.870 -0.150 0.000 1.085 68 L CA 1.247 56.032 54.840 -0.091 0.000 0.755 68 L CB -0.694 41.300 42.059 -0.109 0.000 0.904 68 L HN 0.409 nan 8.230 nan 0.000 0.435 69 A N -0.578 122.125 122.820 -0.195 0.000 1.897 69 A HA -0.101 4.218 4.320 -0.003 0.000 0.215 69 A C 1.694 179.016 177.584 -0.437 0.000 1.181 69 A CA 1.442 53.215 52.037 -0.440 0.000 0.620 69 A CB -0.380 18.092 19.000 -0.881 0.000 0.821 69 A HN 0.393 nan 8.150 nan 0.000 0.443 70 F N -1.056 118.958 119.950 0.107 0.000 2.728 70 F HA 0.141 4.666 4.527 -0.003 0.000 0.314 70 F C 1.951 177.798 175.800 0.078 0.000 1.094 70 F CA 0.885 58.939 58.000 0.090 0.000 1.217 70 F CB 0.332 39.365 39.000 0.056 0.000 1.056 70 F HN 0.227 nan 8.300 nan 0.000 0.577 71 T N -2.715 111.962 114.554 0.205 0.000 3.040 71 T HA 0.329 4.677 4.350 -0.003 0.000 0.266 71 T C 0.668 175.438 174.700 0.116 0.000 1.005 71 T CA -0.233 61.952 62.100 0.142 0.000 0.906 71 T CB 0.100 69.032 68.868 0.107 0.000 1.082 71 T HN -0.069 nan 8.240 nan 0.000 0.531 72 R N 2.222 122.812 120.500 0.150 0.000 2.428 72 R HA 0.527 4.866 4.340 -0.003 0.000 0.294 72 R C -0.555 175.886 176.300 0.235 0.000 1.000 72 R CA -0.651 55.551 56.100 0.169 0.000 0.960 72 R CB 0.937 31.308 30.300 0.119 0.000 1.076 72 R HN 0.494 nan 8.270 nan 0.000 0.475 73 D N -0.026 120.475 120.400 0.168 0.000 2.478 73 D HA -0.016 4.623 4.640 -0.003 0.000 0.263 73 D C 0.767 177.153 176.300 0.143 0.000 1.153 73 D CA -0.618 53.447 54.000 0.107 0.000 1.038 73 D CB 0.432 41.263 40.800 0.052 0.000 1.120 73 D HN 0.596 nan 8.370 nan 0.000 0.564 74 E N 0.043 120.244 120.200 0.001 0.000 2.118 74 E HA -0.317 4.032 4.350 -0.003 0.000 0.195 74 E C 1.620 178.295 176.600 0.125 0.000 0.992 74 E CA 1.057 57.411 56.400 -0.078 0.000 0.804 74 E CB -0.498 29.102 29.700 -0.168 0.000 0.741 74 E HN 0.558 nan 8.360 nan 0.000 0.458 75 R N 0.761 121.352 120.500 0.152 0.000 2.237 75 R HA -0.052 4.286 4.340 -0.003 0.000 0.219 75 R C 1.940 178.341 176.300 0.168 0.000 1.080 75 R CA 1.246 57.451 56.100 0.176 0.000 0.995 75 R CB -0.300 30.064 30.300 0.105 0.000 0.875 75 R HN 0.279 nan 8.270 nan 0.000 0.462 76 Q N 0.159 120.061 119.800 0.171 0.000 2.398 76 Q HA 0.140 4.478 4.340 -0.003 0.000 0.204 76 Q C -0.274 175.779 176.000 0.089 0.000 0.932 76 Q CA 0.135 56.004 55.803 0.110 0.000 0.916 76 Q CB 0.249 29.031 28.738 0.074 0.000 1.024 76 Q HN 0.201 nan 8.270 nan 0.000 0.504 77 F N 0.710 120.674 119.950 0.023 0.000 2.429 77 F HA 0.027 4.553 4.527 -0.002 0.000 0.348 77 F C 0.757 176.653 175.800 0.161 0.000 1.109 77 F CA 0.032 58.042 58.000 0.017 0.000 1.232 77 F CB 1.244 40.167 39.000 -0.129 0.000 1.157 77 F HN -0.121 nan 8.300 nan 0.000 0.564 78 S N 1.189 117.006 115.700 0.195 0.000 2.977 78 S HA 0.117 4.586 4.470 -0.003 0.000 0.250 78 S C -0.362 174.286 174.600 0.081 0.000 1.005 78 S CA -0.994 57.284 58.200 0.131 0.000 1.081 78 S CB -0.765 62.443 63.200 0.013 0.000 1.018 78 S HN 0.650 nan 8.310 nan 0.000 0.539 79 N N 1.761 120.573 118.700 0.186 0.000 2.415 79 N HA 0.166 4.905 4.740 -0.003 0.000 0.248 79 N C -0.225 175.284 175.510 -0.002 0.000 1.271 79 N CA -0.362 52.737 53.050 0.081 0.000 0.913 79 N CB 0.674 39.239 38.487 0.130 0.000 1.129 79 N HN 0.281 nan 8.380 nan 0.000 0.444 80 L N 0.972 122.111 121.223 -0.140 0.000 2.456 80 L HA 0.041 4.379 4.340 -0.003 0.000 0.272 80 L C 1.999 178.755 176.870 -0.190 0.000 1.189 80 L CA -0.439 54.258 54.840 -0.239 0.000 0.846 80 L CB 0.433 42.230 42.059 -0.436 0.000 1.111 80 L HN 0.487 nan 8.230 nan 0.000 0.475 81 L N 2.057 123.162 121.223 -0.197 0.000 2.187 81 L HA -0.230 4.108 4.340 -0.003 0.000 0.213 81 L C 2.178 178.753 176.870 -0.491 0.000 1.100 81 L CA 0.659 55.347 54.840 -0.253 0.000 0.765 81 L CB -0.381 41.587 42.059 -0.151 0.000 0.904 81 L HN 0.644 nan 8.230 nan 0.000 0.437 82 L N 0.323 121.308 121.223 -0.397 0.000 2.083 82 L HA -0.148 4.191 4.340 -0.003 0.000 0.209 82 L C 2.445 179.160 176.870 -0.259 0.000 1.083 82 L CA 1.854 56.484 54.840 -0.351 0.000 0.752 82 L CB -0.397 41.554 42.059 -0.181 0.000 0.899 82 L HN 0.205 nan 8.230 nan 0.000 0.433 83 V N -2.002 117.790 119.914 -0.203 0.000 3.041 83 V HA -0.083 4.036 4.120 -0.003 0.000 0.260 83 V C 1.968 177.996 176.094 -0.110 0.000 1.105 83 V CA 1.354 63.585 62.300 -0.114 0.000 1.125 83 V CB -1.122 30.662 31.823 -0.065 0.000 0.730 83 V HN 0.750 nan 8.190 nan 0.000 0.479 84 E N -0.502 119.599 120.200 -0.164 0.000 2.474 84 E HA 0.061 4.409 4.350 -0.003 0.000 0.194 84 E C 0.411 176.890 176.600 -0.200 0.000 1.041 84 E CA -0.488 55.827 56.400 -0.141 0.000 0.874 84 E CB -0.081 29.556 29.700 -0.105 0.000 0.914 84 E HN 0.563 nan 8.360 nan 0.000 0.498 85 Q N 2.617 122.234 119.800 -0.305 0.000 2.386 85 Q HA 0.136 4.474 4.340 -0.003 0.000 0.282 85 Q C -2.063 173.785 176.000 -0.253 0.000 1.050 85 Q CA -1.732 53.835 55.803 -0.392 0.000 0.918 85 Q CB 0.061 28.594 28.738 -0.342 0.000 1.266 85 Q HN 0.189 nan 8.270 nan 0.000 0.423 86 P HA 0.037 nan 4.420 nan 0.000 0.270 86 P C 0.350 177.632 177.300 -0.030 0.000 1.223 86 P CA -0.237 62.796 63.100 -0.111 0.000 0.785 86 P CB 0.611 32.278 31.700 -0.055 0.000 0.923 87 N N 0.735 119.433 118.700 -0.003 0.000 2.104 87 N HA -0.133 4.606 4.740 -0.003 0.000 0.190 87 N C 1.486 177.073 175.510 0.129 0.000 1.024 87 N CA 1.722 54.828 53.050 0.094 0.000 0.853 87 N CB -1.085 37.338 38.487 -0.107 0.000 1.008 87 N HN 0.733 nan 8.380 nan 0.000 0.424 88 G N 1.118 109.934 108.800 0.028 0.000 2.582 88 G HA2 -0.378 3.581 3.960 -0.003 0.000 0.288 88 G HA3 -0.378 3.581 3.960 -0.003 0.000 0.288 88 G C 0.040 175.015 174.900 0.126 0.000 1.247 88 G CA 0.621 45.756 45.100 0.057 0.000 0.972 88 G HN 0.682 nan 8.290 nan 0.000 0.557 89 N N -0.341 118.469 118.700 0.185 0.000 2.413 89 N HA 0.508 5.247 4.740 -0.003 0.000 0.266 89 N C 0.968 176.749 175.510 0.452 0.000 1.238 89 N CA 0.122 53.351 53.050 0.299 0.000 0.972 89 N CB 0.197 38.801 38.487 0.194 0.000 1.210 89 N HN 0.647 nan 8.380 nan 0.000 0.547 90 F N 0.149 120.280 119.950 0.302 0.000 2.154 90 F HA -0.117 4.408 4.527 -0.003 0.000 0.301 90 F C 2.155 177.936 175.800 -0.032 0.000 1.087 90 F CA 1.731 59.751 58.000 0.033 0.000 1.274 90 F CB -0.926 37.965 39.000 -0.182 0.000 1.009 90 F HN 0.628 nan 8.300 nan 0.000 0.485 91 A N 0.192 122.943 122.820 -0.116 0.000 1.877 91 A HA -0.207 4.112 4.320 -0.003 0.000 0.216 91 A C 2.085 179.585 177.584 -0.140 0.000 1.186 91 A CA 1.923 53.835 52.037 -0.208 0.000 0.620 91 A CB -1.079 17.887 19.000 -0.057 0.000 0.822 91 A HN 0.452 nan 8.150 nan 0.000 0.443 92 D N -0.450 119.950 120.400 0.000 0.000 2.133 92 D HA -0.125 4.513 4.640 -0.003 0.000 0.195 92 D C 1.961 178.279 176.300 0.030 0.000 0.997 92 D CA 1.921 55.949 54.000 0.046 0.000 0.840 92 D CB -0.774 40.089 40.800 0.104 0.000 0.947 92 D HN 0.409 nan 8.370 nan 0.000 0.452 93 T N 1.546 116.139 114.554 0.065 0.000 2.708 93 T HA -0.105 4.244 4.350 -0.003 0.000 0.266 93 T C 2.022 176.663 174.700 -0.098 0.000 1.037 93 T CA 0.432 62.573 62.100 0.069 0.000 1.146 93 T CB -0.024 68.956 68.868 0.187 0.000 0.865 93 T HN 0.058 nan 8.240 nan 0.000 0.435 94 I N 1.723 122.103 120.570 -0.318 0.000 2.179 94 I HA -0.131 4.037 4.170 -0.003 0.000 0.242 94 I C 2.927 178.923 176.117 -0.203 0.000 1.088 94 I CA 1.172 62.277 61.300 -0.324 0.000 1.357 94 I CB -1.696 35.966 38.000 -0.563 0.000 1.051 94 I HN 0.181 nan 8.210 nan 0.000 0.409 95 A N 0.730 123.404 122.820 -0.243 0.000 1.892 95 A HA -0.276 4.042 4.320 -0.003 0.000 0.218 95 A C 2.573 179.855 177.584 -0.504 0.000 1.188 95 A CA 2.148 53.938 52.037 -0.412 0.000 0.631 95 A CB -0.781 18.068 19.000 -0.251 0.000 0.822 95 A HN 0.383 nan 8.150 nan 0.000 0.447 96 R N -1.128 119.276 120.500 -0.159 0.000 2.081 96 R HA -0.220 4.119 4.340 -0.003 0.000 0.235 96 R C 2.398 178.717 176.300 0.032 0.000 1.131 96 R CA 1.971 58.070 56.100 -0.002 0.000 0.960 96 R CB -0.289 30.040 30.300 0.047 0.000 0.856 96 R HN 0.532 nan 8.270 nan 0.000 0.436 97 Q N -0.318 119.503 119.800 0.035 0.000 2.020 97 Q HA -0.214 4.125 4.340 -0.003 0.000 0.202 97 Q C 1.752 177.866 176.000 0.189 0.000 0.982 97 Q CA 1.940 57.817 55.803 0.123 0.000 0.838 97 Q CB -0.662 28.169 28.738 0.154 0.000 0.899 97 Q HN 0.447 nan 8.270 nan 0.000 0.423 98 Y N -0.151 120.136 120.300 -0.022 0.000 2.097 98 Y HA -0.269 4.280 4.550 -0.003 0.000 0.282 98 Y C 1.712 177.740 175.900 0.215 0.000 1.152 98 Y CA 1.792 59.907 58.100 0.026 0.000 1.136 98 Y CB -0.606 37.783 38.460 -0.118 0.000 0.975 98 Y HN 0.159 nan 8.280 nan 0.000 0.498 99 F N -0.676 119.388 119.950 0.189 0.000 2.126 99 F HA -0.204 4.321 4.527 -0.003 0.000 0.299 99 F C 2.402 178.387 175.800 0.308 0.000 1.096 99 F CA 1.147 59.320 58.000 0.288 0.000 1.255 99 F CB -1.518 37.697 39.000 0.360 0.000 0.997 99 F HN 0.155 nan 8.300 nan 0.000 0.479 100 I N 0.403 121.164 120.570 0.319 0.000 2.252 100 I HA -0.227 3.942 4.170 -0.003 0.000 0.245 100 I C 1.980 178.191 176.117 0.157 0.000 1.102 100 I CA 1.551 62.927 61.300 0.127 0.000 1.385 100 I CB -0.671 37.330 38.000 0.002 0.000 1.064 100 I HN -0.064 nan 8.210 nan 0.000 0.414 101 D N 0.972 121.516 120.400 0.240 0.000 2.104 101 D HA -0.178 4.460 4.640 -0.003 0.000 0.194 101 D C 2.277 178.730 176.300 0.255 0.000 0.994 101 D CA 1.686 55.879 54.000 0.322 0.000 0.830 101 D CB -0.552 40.455 40.800 0.344 0.000 0.959 101 D HN 0.453 nan 8.370 nan 0.000 0.452 102 A N 0.328 123.226 122.820 0.129 0.000 1.917 102 A HA -0.207 4.112 4.320 -0.003 0.000 0.219 102 A C 2.182 179.975 177.584 0.348 0.000 1.182 102 A CA 1.724 53.803 52.037 0.070 0.000 0.633 102 A CB -1.300 17.496 19.000 -0.340 0.000 0.819 102 A HN 0.419 nan 8.150 nan 0.000 0.448 103 W N -0.052 121.446 121.300 0.329 0.000 2.381 103 W HA -0.152 4.507 4.660 -0.002 0.000 0.301 103 W C 2.202 178.718 176.519 -0.006 0.000 1.205 103 W CA 1.987 59.437 57.345 0.176 0.000 1.285 103 W CB -0.477 28.917 29.460 -0.110 0.000 1.133 103 W HN 0.602 nan 8.180 nan 0.000 0.521 104 H N -1.696 117.392 119.070 0.030 0.000 2.321 104 H HA -0.190 4.365 4.556 -0.002 0.000 0.300 104 H C 2.231 177.372 175.328 -0.311 0.000 1.087 104 H CA 1.895 57.740 56.048 -0.337 0.000 1.319 104 H CB -0.239 29.579 29.762 0.094 0.000 1.379 104 H HN -0.068 nan 8.280 nan 0.000 0.501 105 V N 0.868 120.851 119.914 0.115 0.000 2.261 105 V HA -0.307 3.811 4.120 -0.003 0.000 0.246 105 V C 2.672 178.767 176.094 0.002 0.000 1.047 105 V CA 1.700 64.061 62.300 0.101 0.000 1.015 105 V CB -0.937 30.957 31.823 0.118 0.000 0.642 105 V HN 0.559 nan 8.190 nan 0.000 0.446 106 A N -0.282 122.517 122.820 -0.034 0.000 1.892 106 A HA -0.260 4.059 4.320 -0.003 0.000 0.218 106 A C 2.190 179.664 177.584 -0.183 0.000 1.188 106 A CA 2.503 54.499 52.037 -0.069 0.000 0.631 106 A CB -0.646 18.352 19.000 -0.004 0.000 0.822 106 A HN 0.484 nan 8.150 nan 0.000 0.447 107 L N -1.700 119.263 121.223 -0.433 0.000 1.988 107 L HA -0.023 4.315 4.340 -0.003 0.000 0.207 107 L C 2.237 178.969 176.870 -0.230 0.000 1.071 107 L CA 2.034 56.557 54.840 -0.528 0.000 0.744 107 L CB -0.688 40.708 42.059 -1.105 0.000 0.893 107 L HN 0.303 nan 8.230 nan 0.000 0.433 108 F N 0.074 119.979 119.950 -0.076 0.000 2.171 108 F HA -0.162 4.364 4.527 -0.002 0.000 0.300 108 F C 2.527 178.324 175.800 -0.005 0.000 1.090 108 F CA 1.424 59.418 58.000 -0.009 0.000 1.293 108 F CB -1.921 37.085 39.000 0.010 0.000 1.013 108 F HN 0.084 nan 8.300 nan 0.000 0.486 109 T N -0.041 114.604 114.554 0.152 0.000 2.624 109 T HA -0.254 4.094 4.350 -0.003 0.000 0.268 109 T C 2.206 176.943 174.700 0.063 0.000 1.041 109 T CA 1.764 63.915 62.100 0.085 0.000 1.159 109 T CB -0.232 68.664 68.868 0.047 0.000 0.863 109 T HN 0.213 nan 8.240 nan 0.000 0.434 110 R N -0.127 120.397 120.500 0.041 0.000 2.153 110 R HA 0.146 4.484 4.340 -0.003 0.000 0.218 110 R C 2.177 178.511 176.300 0.056 0.000 1.072 110 R CA 0.496 56.616 56.100 0.032 0.000 0.990 110 R CB -0.308 29.996 30.300 0.007 0.000 0.889 110 R HN 0.241 nan 8.270 nan 0.000 0.452 111 L N 1.388 122.671 121.223 0.101 0.000 2.478 111 L HA -0.016 4.322 4.340 -0.003 0.000 0.223 111 L C 2.120 179.058 176.870 0.114 0.000 1.140 111 L CA 1.073 55.997 54.840 0.141 0.000 0.842 111 L CB -0.083 42.129 42.059 0.255 0.000 0.953 111 L HN 0.132 nan 8.230 nan 0.000 0.452 112 M N -2.001 117.652 119.600 0.089 0.000 2.492 112 M HA 0.137 4.616 4.480 -0.003 0.000 0.262 112 M C 1.110 177.424 176.300 0.022 0.000 1.090 112 M CA 1.379 56.704 55.300 0.041 0.000 1.110 112 M CB -0.959 31.657 32.600 0.027 0.000 1.407 112 M HN 0.174 nan 8.290 nan 0.000 0.470 113 E N 1.859 122.076 120.200 0.028 0.000 2.364 113 E HA 0.371 4.720 4.350 -0.003 0.000 0.270 113 E C -0.091 176.518 176.600 0.015 0.000 1.398 113 E CA -0.046 56.363 56.400 0.015 0.000 1.721 113 E CB -0.264 29.443 29.700 0.013 0.000 1.525 113 E HN 0.498 nan 8.360 nan 0.000 0.446 114 S N -0.813 114.897 115.700 0.017 0.000 2.509 114 S HA 0.556 5.025 4.470 -0.003 0.000 0.297 114 S C 1.606 176.209 174.600 0.006 0.000 1.118 114 S CA 0.342 58.552 58.200 0.016 0.000 1.074 114 S CB 1.419 64.642 63.200 0.038 0.000 1.038 114 S HN 0.729 nan 8.310 nan 0.000 0.498 115 R N 2.359 122.860 120.500 0.003 0.000 2.293 115 R HA 0.014 4.352 4.340 -0.003 0.000 0.219 115 R C 0.588 176.893 176.300 0.008 0.000 1.091 115 R CA 1.632 57.733 56.100 0.002 0.000 1.004 115 R CB -1.132 29.167 30.300 -0.001 0.000 0.865 115 R HN 0.832 nan 8.270 nan 0.000 0.469 116 D N -0.016 120.394 120.400 0.017 0.000 2.359 116 D HA 0.133 4.771 4.640 -0.003 0.000 0.230 116 D C -1.726 174.565 176.300 -0.016 0.000 1.118 116 D CA -2.091 51.926 54.000 0.028 0.000 0.844 116 D CB 1.957 42.807 40.800 0.083 0.000 1.059 116 D HN 0.055 nan 8.370 nan 0.000 0.493 117 P HA -0.153 nan 4.420 nan 0.000 0.217 117 P C 1.019 178.233 177.300 -0.144 0.000 1.150 117 P CA 1.072 64.129 63.100 -0.072 0.000 0.832 117 P CB 0.639 32.305 31.700 -0.057 0.000 0.787 118 Q N -0.328 119.324 119.800 -0.247 0.000 2.079 118 Q HA -0.041 4.298 4.340 -0.003 0.000 0.200 118 Q C 2.461 178.215 176.000 -0.409 0.000 0.974 118 Q CA 1.167 56.687 55.803 -0.472 0.000 0.840 118 Q CB -1.047 27.057 28.738 -1.056 0.000 0.898 118 Q HN 0.223 nan 8.270 nan 0.000 0.430 119 L N -0.245 120.826 121.223 -0.253 0.000 2.017 119 L HA -0.197 4.141 4.340 -0.003 0.000 0.208 119 L C 2.317 179.165 176.870 -0.036 0.000 1.073 119 L CA 1.047 55.864 54.840 -0.039 0.000 0.745 119 L CB -0.717 41.428 42.059 0.143 0.000 0.894 119 L HN 0.278 nan 8.230 nan 0.000 0.432 120 A N 0.142 122.935 122.820 -0.045 0.000 1.873 120 A HA -0.278 4.040 4.320 -0.003 0.000 0.218 120 A C 2.512 180.045 177.584 -0.085 0.000 1.193 120 A CA 2.151 54.164 52.037 -0.040 0.000 0.629 120 A CB -0.853 18.125 19.000 -0.037 0.000 0.826 120 A HN 0.446 nan 8.150 nan 0.000 0.447 121 A N -0.314 122.427 122.820 -0.131 0.000 1.877 121 A HA -0.099 4.219 4.320 -0.003 0.000 0.216 121 A C 2.151 179.613 177.584 -0.203 0.000 1.186 121 A CA 1.644 53.589 52.037 -0.154 0.000 0.620 121 A CB -0.650 18.249 19.000 -0.168 0.000 0.822 121 A HN 0.519 nan 8.150 nan 0.000 0.443 122 I N -0.055 120.350 120.570 -0.274 0.000 2.179 122 I HA -0.225 3.944 4.170 -0.003 0.000 0.242 122 I C 2.647 178.516 176.117 -0.414 0.000 1.088 122 I CA 1.493 62.546 61.300 -0.411 0.000 1.357 122 I CB -0.307 37.306 38.000 -0.645 0.000 1.051 122 I HN 0.224 nan 8.210 nan 0.000 0.409 123 S N 0.901 116.439 115.700 -0.271 0.000 2.383 123 S HA -0.182 4.286 4.470 -0.003 0.000 0.229 123 S C 2.258 176.738 174.600 -0.200 0.000 1.030 123 S CA 1.268 59.327 58.200 -0.234 0.000 1.002 123 S CB -0.446 62.789 63.200 0.059 0.000 0.829 123 S HN 0.549 nan 8.310 nan 0.000 0.467 124 A N 1.925 124.659 122.820 -0.142 0.000 1.877 124 A HA -0.126 4.192 4.320 -0.003 0.000 0.216 124 A C 2.094 179.605 177.584 -0.122 0.000 1.186 124 A CA 1.511 53.489 52.037 -0.099 0.000 0.620 124 A CB -0.435 18.516 19.000 -0.082 0.000 0.822 124 A HN 0.446 nan 8.150 nan 0.000 0.443 125 K N -0.456 119.843 120.400 -0.170 0.000 2.097 125 K HA 0.004 4.322 4.320 -0.003 0.000 0.205 125 K C 2.251 178.736 176.600 -0.190 0.000 1.050 125 K CA 1.045 57.234 56.287 -0.163 0.000 0.938 125 K CB -0.258 32.134 32.500 -0.180 0.000 0.718 125 K HN 0.442 nan 8.250 nan 0.000 0.442 126 A N 1.205 123.836 122.820 -0.314 0.000 1.929 126 A HA -0.110 4.208 4.320 -0.003 0.000 0.216 126 A C 2.067 179.510 177.584 -0.236 0.000 1.176 126 A CA 0.875 52.663 52.037 -0.415 0.000 0.628 126 A CB -0.367 18.069 19.000 -0.940 0.000 0.816 126 A HN 0.251 nan 8.150 nan 0.000 0.444 127 I N -0.017 120.474 120.570 -0.132 0.000 2.335 127 I HA -0.227 3.941 4.170 -0.003 0.000 0.251 127 I C 2.054 178.206 176.117 0.058 0.000 1.129 127 I CA 1.687 63.033 61.300 0.077 0.000 1.402 127 I CB -0.224 37.839 38.000 0.105 0.000 1.069 127 I HN 0.261 nan 8.210 nan 0.000 0.424 128 K N 0.199 120.609 120.400 0.017 0.000 2.026 128 K HA -0.188 4.130 4.320 -0.003 0.000 0.208 128 K C 2.035 178.703 176.600 0.114 0.000 1.048 128 K CA 1.989 58.316 56.287 0.067 0.000 0.929 128 K CB -0.248 32.277 32.500 0.043 0.000 0.713 128 K HN 0.421 nan 8.250 nan 0.000 0.439 129 E N 0.550 120.738 120.200 -0.019 0.000 2.047 129 E HA -0.171 4.178 4.350 -0.003 0.000 0.191 129 E C 2.087 178.427 176.600 -0.434 0.000 0.987 129 E CA 1.012 57.306 56.400 -0.177 0.000 0.799 129 E CB -0.151 29.449 29.700 -0.166 0.000 0.752 129 E HN 0.335 nan 8.360 nan 0.000 0.449 130 A N 1.640 124.351 122.820 -0.182 0.000 1.917 130 A HA -0.272 4.047 4.320 -0.003 0.000 0.219 130 A C 2.051 179.677 177.584 0.070 0.000 1.182 130 A CA 1.638 53.686 52.037 0.019 0.000 0.633 130 A CB -0.521 18.666 19.000 0.313 0.000 0.819 130 A HN 0.106 nan 8.150 nan 0.000 0.448 131 R N -2.033 118.512 120.500 0.074 0.000 2.091 131 R HA -0.178 4.161 4.340 -0.003 0.000 0.238 131 R C 2.056 178.385 176.300 0.049 0.000 1.136 131 R CA 1.871 58.006 56.100 0.059 0.000 0.959 131 R CB -0.542 29.757 30.300 -0.002 0.000 0.856 131 R HN 0.708 nan 8.270 nan 0.000 0.437 132 Y N 0.021 120.310 120.300 -0.017 0.000 2.145 132 Y HA -0.226 4.323 4.550 -0.003 0.000 0.286 132 Y C 2.372 178.404 175.900 0.220 0.000 1.145 132 Y CA 1.828 59.966 58.100 0.063 0.000 1.148 132 Y CB -0.446 38.021 38.460 0.012 0.000 0.981 132 Y HN 0.267 nan 8.280 nan 0.000 0.507 133 H N -1.346 117.945 119.070 0.369 0.000 2.319 133 H HA -0.221 4.333 4.556 -0.002 0.000 0.299 133 H C 2.100 177.658 175.328 0.383 0.000 1.092 133 H CA 1.091 57.352 56.048 0.356 0.000 1.302 133 H CB -0.333 29.619 29.762 0.317 0.000 1.373 133 H HN 0.196 nan 8.280 nan 0.000 0.497 134 L N 1.499 122.976 121.223 0.423 0.000 2.012 134 L HA -0.241 4.097 4.340 -0.003 0.000 0.210 134 L C 2.767 179.819 176.870 0.304 0.000 1.073 134 L CA 2.284 57.330 54.840 0.342 0.000 0.748 134 L CB -0.944 41.259 42.059 0.239 0.000 0.891 134 L HN 0.247 nan 8.230 nan 0.000 0.431 135 R N -0.702 119.940 120.500 0.236 0.000 2.091 135 R HA -0.238 4.100 4.340 -0.003 0.000 0.238 135 R C 2.229 178.657 176.300 0.214 0.000 1.136 135 R CA 2.109 58.308 56.100 0.165 0.000 0.959 135 R CB -2.192 28.157 30.300 0.083 0.000 0.856 135 R HN 0.604 nan 8.270 nan 0.000 0.437 136 F N 1.991 122.061 119.950 0.200 0.000 2.113 136 F HA -0.178 4.347 4.527 -0.002 0.000 0.297 136 F C 2.732 178.698 175.800 0.277 0.000 1.103 136 F CA 2.284 60.430 58.000 0.244 0.000 1.248 136 F CB -0.175 39.010 39.000 0.308 0.000 0.999 136 F HN 0.314 nan 8.300 nan 0.000 0.475 137 S N 0.256 116.131 115.700 0.293 0.000 2.387 137 S HA -0.151 4.317 4.470 -0.003 0.000 0.226 137 S C 2.230 176.823 174.600 -0.013 0.000 1.026 137 S CA 0.808 59.098 58.200 0.150 0.000 0.972 137 S CB -0.736 62.674 63.200 0.349 0.000 0.814 137 S HN 0.518 nan 8.310 nan 0.000 0.477 138 R N 1.490 122.023 120.500 0.056 0.000 2.081 138 R HA -0.024 4.314 4.340 -0.003 0.000 0.235 138 R C 2.513 178.681 176.300 -0.221 0.000 1.131 138 R CA 1.507 57.495 56.100 -0.187 0.000 0.960 138 R CB -1.117 29.227 30.300 0.074 0.000 0.856 138 R HN 0.533 nan 8.270 nan 0.000 0.436 139 G N -0.272 108.425 108.800 -0.172 0.000 2.440 139 G HA2 -0.280 3.679 3.960 -0.003 0.000 0.218 139 G HA3 -0.280 3.679 3.960 -0.003 0.000 0.218 139 G C 1.007 175.681 174.900 -0.376 0.000 1.154 139 G CA 0.743 45.676 45.100 -0.279 0.000 0.767 139 G HN 0.480 nan 8.290 nan 0.000 0.552 140 W N -0.129 120.961 121.300 -0.351 0.000 2.518 140 W HA 0.197 4.855 4.660 -0.003 0.000 0.273 140 W C 2.360 178.695 176.519 -0.306 0.000 1.247 140 W CA -0.013 57.129 57.345 -0.337 0.000 1.288 140 W CB -0.111 29.061 29.460 -0.480 0.000 1.107 140 W HN 0.194 nan 8.180 nan 0.000 0.586 141 L N 1.042 122.179 121.223 -0.144 0.000 2.012 141 L HA -0.222 4.116 4.340 -0.003 0.000 0.210 141 L C 2.019 178.793 176.870 -0.160 0.000 1.073 141 L CA 2.154 56.860 54.840 -0.223 0.000 0.748 141 L CB -0.961 40.820 42.059 -0.464 0.000 0.891 141 L HN -0.111 nan 8.230 nan 0.000 0.431 142 E N -0.466 119.626 120.200 -0.180 0.000 2.017 142 E HA -0.200 4.149 4.350 -0.003 0.000 0.193 142 E C 2.384 178.922 176.600 -0.103 0.000 0.997 142 E CA 1.509 57.826 56.400 -0.139 0.000 0.804 142 E CB -0.236 29.374 29.700 -0.151 0.000 0.757 142 E HN 0.330 nan 8.360 nan 0.000 0.448 143 R N -0.071 120.347 120.500 -0.138 0.000 2.133 143 R HA -0.185 4.154 4.340 -0.003 0.000 0.247 143 R C 2.297 178.620 176.300 0.037 0.000 1.151 143 R CA 1.305 57.343 56.100 -0.103 0.000 0.971 143 R CB -0.334 29.789 30.300 -0.295 0.000 0.866 143 R HN 0.211 nan 8.270 nan 0.000 0.447 144 L N -1.721 119.556 121.223 0.089 0.000 2.068 144 L HA -0.001 4.337 4.340 -0.003 0.000 0.204 144 L C 2.514 179.404 176.870 0.033 0.000 1.076 144 L CA 1.204 56.104 54.840 0.100 0.000 0.753 144 L CB -0.498 41.613 42.059 0.087 0.000 0.910 144 L HN 0.322 nan 8.230 nan 0.000 0.439 145 G N -0.769 108.027 108.800 -0.006 0.000 2.448 145 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.218 145 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.218 145 G C 1.340 176.232 174.900 -0.014 0.000 1.135 145 G CA 0.296 45.386 45.100 -0.016 0.000 0.784 145 G HN 0.242 nan 8.290 nan 0.000 0.543 146 N N 0.818 119.506 118.700 -0.020 0.000 2.412 146 N HA 0.066 4.805 4.740 -0.003 0.000 0.184 146 N C 1.657 177.163 175.510 -0.007 0.000 1.101 146 N CA 0.525 53.563 53.050 -0.020 0.000 0.881 146 N CB 0.374 38.839 38.487 -0.037 0.000 0.969 146 N HN 0.297 nan 8.380 nan 0.000 0.459 147 G N 0.140 108.947 108.800 0.011 0.000 2.935 147 G HA2 0.034 3.992 3.960 -0.003 0.000 0.157 147 G HA3 0.034 3.992 3.960 -0.003 0.000 0.157 147 G C 0.514 175.429 174.900 0.024 0.000 1.712 147 G CA 0.284 45.400 45.100 0.027 0.000 1.071 147 G HN 0.281 nan 8.290 nan 0.000 0.539 148 T N -2.013 112.563 114.554 0.036 0.000 2.689 148 T HA 0.169 4.518 4.350 -0.003 0.000 0.308 148 T C 0.819 175.533 174.700 0.024 0.000 1.021 148 T CA 0.617 62.735 62.100 0.029 0.000 0.973 148 T CB 0.668 69.557 68.868 0.036 0.000 1.113 148 T HN 0.198 nan 8.240 nan 0.000 0.522 149 D N -0.216 120.196 120.400 0.021 0.000 2.137 149 D HA -0.013 4.626 4.640 -0.003 0.000 0.202 149 D C 2.353 178.666 176.300 0.021 0.000 0.970 149 D CA 0.710 54.720 54.000 0.017 0.000 0.837 149 D CB -0.588 40.220 40.800 0.013 0.000 0.981 149 D HN 0.367 nan 8.370 nan 0.000 0.475 150 V N 1.693 121.624 119.914 0.027 0.000 2.231 150 V HA -0.290 3.828 4.120 -0.003 0.000 0.248 150 V C 2.641 178.758 176.094 0.039 0.000 1.054 150 V CA 2.318 64.638 62.300 0.033 0.000 1.015 150 V CB -1.038 30.807 31.823 0.037 0.000 0.638 150 V HN 0.254 nan 8.190 nan 0.000 0.444 151 S N 0.990 116.718 115.700 0.047 0.000 2.383 151 S HA -0.083 4.385 4.470 -0.003 0.000 0.227 151 S C 2.092 176.715 174.600 0.037 0.000 1.026 151 S CA 1.295 59.528 58.200 0.055 0.000 0.981 151 S CB -1.032 62.216 63.200 0.080 0.000 0.818 151 S HN 0.588 nan 8.310 nan 0.000 0.472 152 G N 0.825 109.641 108.800 0.027 0.000 2.443 152 G HA2 -0.164 3.795 3.960 -0.003 0.000 0.219 152 G HA3 -0.164 3.795 3.960 -0.003 0.000 0.219 152 G C 1.460 176.367 174.900 0.011 0.000 1.131 152 G CA 0.729 45.838 45.100 0.014 0.000 0.775 152 G HN 0.593 nan 8.290 nan 0.000 0.547 153 Q N 0.081 119.891 119.800 0.017 0.000 2.062 153 Q HA -0.007 4.332 4.340 -0.003 0.000 0.196 153 Q C 2.993 179.007 176.000 0.023 0.000 0.967 153 Q CA 1.795 57.608 55.803 0.016 0.000 0.832 153 Q CB -0.218 28.530 28.738 0.017 0.000 0.899 153 Q HN 0.444 nan 8.270 nan 0.000 0.442 154 K N 0.253 120.671 120.400 0.030 0.000 2.103 154 K HA -0.171 4.147 4.320 -0.003 0.000 0.207 154 K C 1.603 178.220 176.600 0.028 0.000 1.048 154 K CA 1.710 58.018 56.287 0.036 0.000 0.930 154 K CB -0.741 31.787 32.500 0.047 0.000 0.716 154 K HN 0.295 nan 8.250 nan 0.000 0.444 155 M N 0.465 120.074 119.600 0.015 0.000 2.200 155 M HA -0.026 4.453 4.480 -0.003 0.000 0.265 155 M C 2.389 178.701 176.300 0.019 0.000 1.066 155 M CA 1.938 57.237 55.300 -0.002 0.000 1.127 155 M CB 0.008 32.597 32.600 -0.019 0.000 1.379 155 M HN 0.489 nan 8.290 nan 0.000 0.420 156 Q N 0.124 119.936 119.800 0.020 0.000 2.050 156 Q HA -0.196 4.143 4.340 -0.003 0.000 0.202 156 Q C 1.996 178.025 176.000 0.047 0.000 0.980 156 Q CA 2.167 57.984 55.803 0.024 0.000 0.840 156 Q CB -0.337 28.404 28.738 0.004 0.000 0.898 156 Q HN 0.679 nan 8.270 nan 0.000 0.424 157 Q N -0.620 119.207 119.800 0.045 0.000 2.096 157 Q HA -0.188 4.151 4.340 -0.003 0.000 0.204 157 Q C 2.052 178.108 176.000 0.093 0.000 0.982 157 Q CA 1.591 57.429 55.803 0.059 0.000 0.850 157 Q CB -0.368 28.400 28.738 0.050 0.000 0.901 157 Q HN 0.526 nan 8.270 nan 0.000 0.422 158 A N 0.869 123.743 122.820 0.090 0.000 1.883 158 A HA -0.211 4.108 4.320 -0.003 0.000 0.217 158 A C 2.041 179.748 177.584 0.206 0.000 1.186 158 A CA 1.432 53.538 52.037 0.115 0.000 0.624 158 A CB -0.744 18.288 19.000 0.054 0.000 0.822 158 A HN 0.341 nan 8.150 nan 0.000 0.444 159 I N 0.128 120.833 120.570 0.225 0.000 2.226 159 I HA -0.285 3.884 4.170 -0.003 0.000 0.245 159 I C 2.164 178.536 176.117 0.425 0.000 1.100 159 I CA 1.291 62.850 61.300 0.433 0.000 1.374 159 I CB -0.508 37.704 38.000 0.353 0.000 1.057 159 I HN 0.325 nan 8.210 nan 0.000 0.413 160 N N 1.056 119.891 118.700 0.224 0.000 2.080 160 N HA -0.188 4.551 4.740 -0.003 0.000 0.189 160 N C 1.772 177.402 175.510 0.201 0.000 1.036 160 N CA 1.169 54.315 53.050 0.161 0.000 0.846 160 N CB -0.424 38.103 38.487 0.067 0.000 1.015 160 N HN 0.280 nan 8.380 nan 0.000 0.423 161 K N 0.555 121.066 120.400 0.186 0.000 2.107 161 K HA -0.084 4.234 4.320 -0.003 0.000 0.211 161 K C 1.551 178.300 176.600 0.250 0.000 1.049 161 K CA 1.185 57.583 56.287 0.185 0.000 0.927 161 K CB -0.093 32.514 32.500 0.179 0.000 0.714 161 K HN 0.144 nan 8.250 nan 0.000 0.452 162 L N -0.773 120.676 121.223 0.378 0.000 2.616 162 L HA 0.014 4.352 4.340 -0.003 0.000 0.229 162 L C 1.822 178.950 176.870 0.429 0.000 1.110 162 L CA -0.388 54.760 54.840 0.514 0.000 0.884 162 L CB -0.102 42.321 42.059 0.606 0.000 1.115 162 L HN 0.411 nan 8.230 nan 0.000 0.481 163 W N 2.713 124.108 121.300 0.157 0.000 2.374 163 W HA -0.185 4.474 4.660 -0.002 0.000 0.288 163 W C 2.252 178.788 176.519 0.028 0.000 1.218 163 W CA 1.442 58.828 57.345 0.068 0.000 1.245 163 W CB 0.057 29.563 29.460 0.077 0.000 1.126 163 W HN 0.285 nan 8.180 nan 0.000 0.545 164 R N -0.473 119.998 120.500 -0.047 0.000 2.241 164 R HA -0.170 4.168 4.340 -0.003 0.000 0.224 164 R C 1.320 177.424 176.300 -0.328 0.000 1.101 164 R CA 1.222 57.201 56.100 -0.202 0.000 0.995 164 R CB -1.402 28.638 30.300 -0.432 0.000 0.870 164 R HN 0.139 nan 8.270 nan 0.000 0.463 165 F N 1.782 121.697 119.950 -0.058 0.000 2.765 165 F HA 0.131 4.656 4.527 -0.003 0.000 0.302 165 F C 2.192 177.739 175.800 -0.421 0.000 1.111 165 F CA 0.770 58.659 58.000 -0.185 0.000 1.359 165 F CB 0.133 39.057 39.000 -0.127 0.000 1.097 165 F HN 0.082 nan 8.300 nan 0.000 0.577 166 T N -2.772 111.494 114.554 -0.481 0.000 3.014 166 T HA 0.074 4.422 4.350 -0.003 0.000 0.263 166 T C 2.222 176.350 174.700 -0.952 0.000 1.078 166 T CA 0.810 62.381 62.100 -0.881 0.000 1.135 166 T CB -0.401 67.695 68.868 -1.287 0.000 0.895 166 T HN 0.143 nan 8.240 nan 0.000 0.480 167 A N 1.679 123.990 122.820 -0.848 0.000 2.019 167 A HA -0.036 4.282 4.320 -0.003 0.000 0.219 167 A C 2.253 179.476 177.584 -0.601 0.000 1.164 167 A CA 1.520 53.068 52.037 -0.815 0.000 0.644 167 A CB -0.754 17.466 19.000 -1.300 0.000 0.805 167 A HN 0.651 nan 8.150 nan 0.000 0.449 168 E N -0.043 119.820 120.200 -0.561 0.000 2.268 168 E HA -0.123 4.225 4.350 -0.003 0.000 0.195 168 E C 1.659 177.864 176.600 -0.657 0.000 0.995 168 E CA 0.586 56.705 56.400 -0.468 0.000 0.836 168 E CB -0.216 29.274 29.700 -0.350 0.000 0.763 168 E HN 0.690 nan 8.360 nan 0.000 0.491 169 L N -0.310 120.262 121.223 -1.085 0.000 2.187 169 L HA -0.166 4.172 4.340 -0.003 0.000 0.213 169 L C 1.220 177.455 176.870 -1.058 0.000 1.100 169 L CA 0.973 54.910 54.840 -1.504 0.000 0.765 169 L CB -0.178 40.504 42.059 -2.296 0.000 0.904 169 L HN 0.200 nan 8.230 nan 0.000 0.437 170 F N -2.389 117.388 119.950 -0.289 0.000 2.706 170 F HA 0.208 4.733 4.527 -0.003 0.000 0.313 170 F C 0.952 176.680 175.800 -0.120 0.000 1.096 170 F CA -1.262 56.649 58.000 -0.149 0.000 1.219 170 F CB -0.220 38.666 39.000 -0.191 0.000 1.051 170 F HN -0.085 nan 8.300 nan 0.000 0.568 171 D N 2.186 122.538 120.400 -0.080 0.000 2.424 171 D HA 0.353 4.991 4.640 -0.003 0.000 0.244 171 D C -0.425 175.866 176.300 -0.015 0.000 1.134 171 D CA 0.356 54.319 54.000 -0.062 0.000 0.881 171 D CB 1.396 42.121 40.800 -0.124 0.000 1.191 171 D HN 0.185 nan 8.370 nan 0.000 0.445 172 A N 3.576 126.401 122.820 0.008 0.000 2.343 172 A HA 0.470 4.788 4.320 -0.003 0.000 0.308 172 A C -0.649 176.946 177.584 0.019 0.000 1.092 172 A CA -0.832 51.224 52.037 0.031 0.000 0.751 172 A CB 1.391 20.418 19.000 0.045 0.000 1.203 172 A HN 0.664 nan 8.150 nan 0.000 0.452 173 D N 1.678 122.094 120.400 0.027 0.000 2.506 173 D HA 0.558 5.197 4.640 -0.003 0.000 0.254 173 D C 1.078 177.394 176.300 0.026 0.000 1.089 173 D CA 0.107 54.118 54.000 0.019 0.000 1.050 173 D CB 0.271 41.078 40.800 0.012 0.000 1.221 173 D HN 0.434 nan 8.370 nan 0.000 0.589 174 E N -0.151 120.060 120.200 0.018 0.000 2.160 174 E HA -0.123 4.225 4.350 -0.003 0.000 0.195 174 E C 1.957 178.569 176.600 0.021 0.000 0.991 174 E CA 1.747 58.157 56.400 0.015 0.000 0.810 174 E CB -1.007 28.699 29.700 0.010 0.000 0.742 174 E HN 0.580 nan 8.360 nan 0.000 0.466 175 I N 0.972 121.563 120.570 0.036 0.000 2.202 175 I HA -0.195 3.973 4.170 -0.003 0.000 0.242 175 I C 2.279 178.430 176.117 0.056 0.000 1.091 175 I CA 1.552 62.884 61.300 0.053 0.000 1.368 175 I CB -0.154 37.897 38.000 0.085 0.000 1.058 175 I HN 0.215 nan 8.210 nan 0.000 0.410 176 D N 0.988 121.441 120.400 0.088 0.000 2.092 176 D HA -0.177 4.461 4.640 -0.003 0.000 0.193 176 D C 2.291 178.598 176.300 0.012 0.000 0.994 176 D CA 1.656 55.710 54.000 0.089 0.000 0.828 176 D CB -0.264 40.609 40.800 0.122 0.000 0.963 176 D HN 0.312 nan 8.370 nan 0.000 0.450 177 I N 1.445 122.024 120.570 0.016 0.000 2.127 177 I HA -0.277 3.892 4.170 -0.003 0.000 0.241 177 I C 2.643 178.750 176.117 -0.016 0.000 1.075 177 I CA 1.225 62.526 61.300 0.001 0.000 1.334 177 I CB -0.330 37.674 38.000 0.007 0.000 1.040 177 I HN -0.083 nan 8.210 nan 0.000 0.405 178 A N 0.933 123.745 122.820 -0.014 0.000 1.883 178 A HA -0.188 4.131 4.320 -0.003 0.000 0.217 178 A C 2.294 179.853 177.584 -0.042 0.000 1.186 178 A CA 1.704 53.728 52.037 -0.021 0.000 0.624 178 A CB -0.979 18.013 19.000 -0.012 0.000 0.822 178 A HN 0.426 nan 8.150 nan 0.000 0.444 179 L N -0.664 120.515 121.223 -0.073 0.000 2.313 179 L HA -0.075 4.263 4.340 -0.003 0.000 0.214 179 L C 2.825 179.616 176.870 -0.131 0.000 1.119 179 L CA 1.074 55.840 54.840 -0.124 0.000 0.809 179 L CB -0.280 41.643 42.059 -0.227 0.000 0.933 179 L HN 0.533 nan 8.230 nan 0.000 0.449 180 S N 0.285 115.923 115.700 -0.104 0.000 2.368 180 S HA -0.194 4.274 4.470 -0.003 0.000 0.224 180 S C 1.790 176.362 174.600 -0.045 0.000 1.029 180 S CA 1.379 59.536 58.200 -0.072 0.000 0.988 180 S CB -0.030 63.146 63.200 -0.040 0.000 0.838 180 S HN 0.460 nan 8.310 nan 0.000 0.462 181 E N 0.426 120.605 120.200 -0.035 0.000 2.204 181 E HA -0.047 4.301 4.350 -0.003 0.000 0.194 181 E C 2.226 178.812 176.600 -0.024 0.000 0.989 181 E CA 1.199 57.585 56.400 -0.023 0.000 0.824 181 E CB -0.228 29.462 29.700 -0.017 0.000 0.756 181 E HN 0.826 nan 8.360 nan 0.000 0.477 182 E N 0.346 120.526 120.200 -0.032 0.000 2.502 182 E HA 0.122 4.471 4.350 -0.003 0.000 0.194 182 E C 1.436 178.019 176.600 -0.029 0.000 1.062 182 E CA 0.614 56.997 56.400 -0.027 0.000 0.867 182 E CB -0.688 28.995 29.700 -0.029 0.000 0.888 182 E HN 0.351 nan 8.360 nan 0.000 0.510 183 G N -0.128 108.651 108.800 -0.035 0.000 2.153 183 G HA2 -0.316 3.643 3.960 -0.003 0.000 0.252 183 G HA3 -0.316 3.643 3.960 -0.003 0.000 0.252 183 G C 1.147 176.025 174.900 -0.037 0.000 0.994 183 G CA 0.610 45.692 45.100 -0.031 0.000 0.698 183 G HN 0.587 nan 8.290 nan 0.000 0.521 184 I N 0.038 120.571 120.570 -0.061 0.000 2.731 184 I HA 0.394 4.562 4.170 -0.003 0.000 0.260 184 I C 1.717 177.759 176.117 -0.125 0.000 1.138 184 I CA 1.052 62.311 61.300 -0.067 0.000 1.461 184 I CB -0.016 37.946 38.000 -0.064 0.000 1.128 184 I HN 0.413 nan 8.210 nan 0.000 0.438 185 A N 0.562 123.248 122.820 -0.223 0.000 2.350 185 A HA 0.690 5.009 4.320 -0.003 0.000 0.318 185 A C -0.644 176.860 177.584 -0.134 0.000 1.132 185 A CA -0.397 51.421 52.037 -0.363 0.000 0.811 185 A CB 1.230 19.698 19.000 -0.888 0.000 1.313 185 A HN -0.103 nan 8.150 nan 0.000 0.454 186 V N 1.934 121.839 119.914 -0.016 0.000 2.432 186 V HA 0.184 4.302 4.120 -0.003 0.000 0.275 186 V C -0.088 176.047 176.094 0.068 0.000 1.043 186 V CA -0.417 61.905 62.300 0.036 0.000 0.925 186 V CB 1.273 33.125 31.823 0.048 0.000 0.985 186 V HN 0.899 nan 8.190 nan 0.000 0.466 187 D N 7.174 127.599 120.400 0.041 0.000 2.346 187 D HA 0.163 4.801 4.640 -0.003 0.000 0.260 187 D C -1.573 174.782 176.300 0.091 0.000 1.252 187 D CA -1.918 52.118 54.000 0.061 0.000 0.895 187 D CB 1.827 42.647 40.800 0.033 0.000 1.097 187 D HN 0.213 nan 8.370 nan 0.000 0.489 188 P HA -0.146 nan 4.420 nan 0.000 0.219 188 P C 1.148 178.586 177.300 0.230 0.000 1.146 188 P CA 1.138 64.359 63.100 0.201 0.000 0.808 188 P CB 0.009 31.832 31.700 0.205 0.000 0.779 189 R N -0.211 120.374 120.500 0.142 0.000 2.152 189 R HA -0.081 4.257 4.340 -0.003 0.000 0.232 189 R C 1.776 178.098 176.300 0.037 0.000 1.117 189 R CA 2.043 58.200 56.100 0.096 0.000 0.981 189 R CB -2.092 28.236 30.300 0.046 0.000 0.870 189 R HN 0.214 nan 8.270 nan 0.000 0.451 190 T N -0.848 113.732 114.554 0.044 0.000 3.055 190 T HA 0.096 4.444 4.350 -0.003 0.000 0.265 190 T C 1.799 176.506 174.700 0.012 0.000 1.111 190 T CA 0.416 62.522 62.100 0.011 0.000 1.118 190 T CB -0.112 68.763 68.868 0.011 0.000 0.909 190 T HN 0.224 nan 8.240 nan 0.000 0.501 191 L N 0.133 121.401 121.223 0.074 0.000 2.552 191 L HA 0.255 4.594 4.340 -0.003 0.000 0.227 191 L C 2.965 179.879 176.870 0.073 0.000 1.146 191 L CA 0.227 55.135 54.840 0.113 0.000 0.858 191 L CB -0.475 41.693 42.059 0.182 0.000 0.969 191 L HN 0.243 nan 8.230 nan 0.000 0.451 192 R N 0.977 121.352 120.500 -0.209 0.000 2.070 192 R HA -0.200 4.138 4.340 -0.003 0.000 0.233 192 R C 2.384 178.477 176.300 -0.345 0.000 1.137 192 R CA 1.659 57.308 56.100 -0.752 0.000 0.945 192 R CB -0.223 29.608 30.300 -0.781 0.000 0.845 192 R HN 0.310 nan 8.270 nan 0.000 0.430 193 A N 0.871 123.574 122.820 -0.196 0.000 1.865 193 A HA -0.167 4.151 4.320 -0.003 0.000 0.217 193 A C 2.430 179.958 177.584 -0.093 0.000 1.191 193 A CA 2.016 53.970 52.037 -0.139 0.000 0.623 193 A CB -1.093 17.852 19.000 -0.091 0.000 0.826 193 A HN 0.584 nan 8.150 nan 0.000 0.444 194 A N -1.882 120.920 122.820 -0.030 0.000 1.908 194 A HA -0.204 4.115 4.320 -0.003 0.000 0.218 194 A C 2.025 179.633 177.584 0.039 0.000 1.181 194 A CA 1.698 53.738 52.037 0.005 0.000 0.627 194 A CB -0.946 18.069 19.000 0.026 0.000 0.818 194 A HN 0.867 nan 8.150 nan 0.000 0.445 195 W N 0.727 121.988 121.300 -0.066 0.000 2.379 195 W HA -0.127 4.531 4.660 -0.003 0.000 0.307 195 W C 2.098 178.556 176.519 -0.102 0.000 1.200 195 W CA 1.876 59.226 57.345 0.007 0.000 1.297 195 W CB -0.047 29.562 29.460 0.250 0.000 1.140 195 W HN 0.459 nan 8.180 nan 0.000 0.507 196 E N -0.125 120.031 120.200 -0.073 0.000 2.106 196 E HA -0.175 4.173 4.350 -0.003 0.000 0.192 196 E C 2.300 178.536 176.600 -0.606 0.000 0.984 196 E CA 1.062 57.079 56.400 -0.638 0.000 0.806 196 E CB -0.513 28.670 29.700 -0.863 0.000 0.750 196 E HN 0.319 nan 8.360 nan 0.000 0.458 197 A N 1.619 124.260 122.820 -0.299 0.000 1.883 197 A HA -0.280 4.039 4.320 -0.003 0.000 0.217 197 A C 2.107 179.636 177.584 -0.092 0.000 1.186 197 A CA 2.001 53.948 52.037 -0.150 0.000 0.624 197 A CB -0.397 18.552 19.000 -0.085 0.000 0.822 197 A HN 0.186 nan 8.150 nan 0.000 0.444 198 E N -0.352 119.767 120.200 -0.135 0.000 2.051 198 E HA -0.066 4.282 4.350 -0.003 0.000 0.189 198 E C 1.803 178.376 176.600 -0.044 0.000 0.979 198 E CA 1.593 57.940 56.400 -0.089 0.000 0.803 198 E CB -0.413 29.202 29.700 -0.141 0.000 0.761 198 E HN 0.210 nan 8.360 nan 0.000 0.451 199 V N 0.512 120.269 119.914 -0.261 0.000 2.323 199 V HA -0.156 3.962 4.120 -0.003 0.000 0.244 199 V C 2.132 178.435 176.094 0.349 0.000 1.041 199 V CA 1.569 63.821 62.300 -0.080 0.000 1.025 199 V CB -0.687 30.675 31.823 -0.768 0.000 0.656 199 V HN 0.218 nan 8.190 nan 0.000 0.451 200 F N 1.260 121.218 119.950 0.013 0.000 2.095 200 F HA -0.195 4.331 4.527 -0.002 0.000 0.298 200 F C 2.525 178.360 175.800 0.058 0.000 1.104 200 F CA 1.172 59.212 58.000 0.067 0.000 1.232 200 F CB -1.600 37.436 39.000 0.060 0.000 0.987 200 F HN 0.135 nan 8.300 nan 0.000 0.475 201 A N 0.238 123.208 122.820 0.250 0.000 1.908 201 A HA -0.081 4.237 4.320 -0.003 0.000 0.218 201 A C 2.641 180.300 177.584 0.124 0.000 1.181 201 A CA 1.954 54.079 52.037 0.146 0.000 0.627 201 A CB -1.542 17.518 19.000 0.101 0.000 0.818 201 A HN 0.406 nan 8.150 nan 0.000 0.445 202 G N -0.036 108.874 108.800 0.183 0.000 2.421 202 G HA2 -0.181 3.778 3.960 -0.003 0.000 0.216 202 G HA3 -0.181 3.778 3.960 -0.003 0.000 0.216 202 G C 1.541 176.453 174.900 0.020 0.000 1.171 202 G CA 1.096 46.259 45.100 0.105 0.000 0.775 202 G HN 0.471 nan 8.290 nan 0.000 0.543 203 I N 1.053 121.697 120.570 0.124 0.000 2.208 203 I HA -0.210 3.959 4.170 -0.003 0.000 0.245 203 I C 2.593 178.718 176.117 0.012 0.000 1.097 203 I CA 1.068 62.410 61.300 0.071 0.000 1.363 203 I CB -0.299 37.776 38.000 0.126 0.000 1.051 203 I HN 0.074 nan 8.210 nan 0.000 0.413 204 N N 0.754 119.470 118.700 0.026 0.000 2.043 204 N HA -0.237 4.501 4.740 -0.003 0.000 0.193 204 N C 1.775 177.280 175.510 -0.008 0.000 1.037 204 N CA 1.357 54.410 53.050 0.004 0.000 0.851 204 N CB -0.342 38.160 38.487 0.025 0.000 1.027 204 N HN 0.366 nan 8.380 nan 0.000 0.422 205 E N 0.032 120.228 120.200 -0.005 0.000 2.153 205 E HA -0.044 4.304 4.350 -0.003 0.000 0.194 205 E C 1.237 177.812 176.600 -0.042 0.000 0.988 205 E CA 0.897 57.283 56.400 -0.022 0.000 0.811 205 E CB -0.062 29.623 29.700 -0.024 0.000 0.746 205 E HN 0.386 nan 8.360 nan 0.000 0.466 206 A N 0.521 123.308 122.820 -0.055 0.000 2.239 206 A HA -0.032 4.286 4.320 -0.003 0.000 0.209 206 A C 0.761 178.319 177.584 -0.043 0.000 1.171 206 A CA 1.116 53.115 52.037 -0.063 0.000 0.768 206 A CB -0.781 18.166 19.000 -0.088 0.000 0.790 206 A HN 0.385 nan 8.150 nan 0.000 0.478 207 T N -3.135 111.398 114.554 -0.034 0.000 3.886 207 T HA -0.164 4.185 4.350 -0.003 0.000 0.371 207 T C -0.197 174.484 174.700 -0.031 0.000 0.760 207 T CA 1.251 63.333 62.100 -0.029 0.000 1.966 207 T CB -2.910 65.943 68.868 -0.026 0.000 1.793 207 T HN 0.520 nan 8.240 nan 0.000 0.798 208 L N -0.344 120.858 121.223 -0.035 0.000 2.322 208 L HA 0.683 5.021 4.340 -0.003 0.000 0.252 208 L C -0.139 176.693 176.870 -0.063 0.000 1.055 208 L CA -1.513 53.303 54.840 -0.041 0.000 0.849 208 L CB 1.501 43.543 42.059 -0.028 0.000 1.446 208 L HN 0.128 nan 8.230 nan 0.000 0.416 209 N N 0.569 119.218 118.700 -0.085 0.000 2.425 209 N HA 0.257 4.996 4.740 -0.003 0.000 0.268 209 N C -0.782 174.595 175.510 -0.222 0.000 0.991 209 N CA -0.398 52.569 53.050 -0.138 0.000 0.931 209 N CB 2.182 40.593 38.487 -0.128 0.000 1.130 209 N HN 0.163 nan 8.380 nan 0.000 0.493 210 V N 4.702 124.431 119.914 -0.307 0.000 2.452 210 V HA 0.032 4.150 4.120 -0.003 0.000 0.286 210 V C -1.583 174.153 176.094 -0.597 0.000 0.995 210 V CA -0.734 61.240 62.300 -0.544 0.000 1.116 210 V CB -0.485 30.917 31.823 -0.702 0.000 0.954 210 V HN 0.527 nan 8.190 nan 0.000 0.473 211 P HA 0.496 nan 4.420 nan 0.000 0.274 211 P C -0.511 176.453 177.300 -0.560 0.000 1.237 211 P CA 0.018 62.750 63.100 -0.612 0.000 0.793 211 P CB 0.547 31.877 31.700 -0.617 0.000 0.977 212 Q N -1.124 118.503 119.800 -0.290 0.000 2.374 212 Q HA 0.609 4.948 4.340 -0.003 0.000 0.250 212 Q C -0.420 175.529 176.000 -0.085 0.000 0.918 212 Q CA -0.289 55.431 55.803 -0.138 0.000 0.778 212 Q CB 0.501 29.174 28.738 -0.108 0.000 1.328 212 Q HN 0.693 nan 8.270 nan 0.000 0.445 213 E N -0.327 119.840 120.200 -0.056 0.000 2.626 213 E HA 0.535 4.883 4.350 -0.003 0.000 0.345 213 E C 0.198 176.703 176.600 -0.157 0.000 1.060 213 E CA 0.812 57.221 56.400 0.014 0.000 0.808 213 E CB -0.825 28.983 29.700 0.180 0.000 1.366 213 E HN 1.801 nan 8.360 nan 0.000 0.399 214 Q N 0.123 119.795 119.800 -0.213 0.000 2.843 214 Q HA 0.845 5.183 4.340 -0.003 0.000 0.326 214 Q C 1.570 177.273 176.000 -0.495 0.000 1.140 214 Q CA 0.472 56.114 55.803 -0.267 0.000 0.606 214 Q CB -0.603 28.039 28.738 -0.161 0.000 4.882 214 Q HN 2.150 nan 8.270 nan 0.000 0.366 215 A N -0.520 122.103 122.820 -0.329 0.000 2.488 215 A HA 0.521 4.840 4.320 -0.003 0.000 0.249 215 A C -0.998 176.380 177.584 -0.344 0.000 1.083 215 A CA -0.102 51.767 52.037 -0.281 0.000 0.768 215 A CB -0.327 18.588 19.000 -0.140 0.000 1.017 215 A HN 0.556 nan 8.150 nan 0.000 0.496 216 Y N 1.659 121.917 120.300 -0.070 0.000 2.360 216 Y HA 0.455 5.003 4.550 -0.002 0.000 0.337 216 Y C 0.710 176.538 175.900 -0.120 0.000 1.039 216 Y CA -0.649 57.381 58.100 -0.117 0.000 1.109 216 Y CB 1.348 39.751 38.460 -0.097 0.000 1.201 216 Y HN 0.538 nan 8.280 nan 0.000 0.458 217 R N 2.269 122.782 120.500 0.023 0.000 2.229 217 R HA 0.394 4.733 4.340 -0.003 0.000 0.332 217 R C 0.019 176.348 176.300 0.049 0.000 0.989 217 R CA -0.296 55.818 56.100 0.023 0.000 0.842 217 R CB 0.969 31.279 30.300 0.016 0.000 1.119 217 R HN 0.875 nan 8.270 nan 0.000 0.456 218 T N -2.320 112.242 114.554 0.013 0.000 2.807 218 T HA 0.717 5.065 4.350 -0.003 0.000 0.277 218 T C 0.894 175.565 174.700 -0.048 0.000 1.006 218 T CA 0.066 62.143 62.100 -0.039 0.000 1.006 218 T CB 2.331 71.156 68.868 -0.073 0.000 1.274 218 T HN 0.572 nan 8.240 nan 0.000 0.569 219 G N -1.067 107.676 108.800 -0.094 0.000 2.380 219 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.197 219 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.197 219 G C 1.240 176.010 174.900 -0.216 0.000 1.001 219 G CA 0.318 45.345 45.100 -0.122 0.000 0.668 219 G HN 1.341 nan 8.290 nan 0.000 0.483 220 G N 0.989 109.640 108.800 -0.247 0.000 2.476 220 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.218 220 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.218 220 G C 1.551 176.312 174.900 -0.231 0.000 1.164 220 G CA 1.726 46.618 45.100 -0.346 0.000 0.768 220 G HN 0.583 nan 8.290 nan 0.000 0.560 221 K N 0.072 120.380 120.400 -0.154 0.000 2.360 221 K HA -0.000 4.318 4.320 -0.003 0.000 0.201 221 K C 2.122 178.677 176.600 -0.075 0.000 1.046 221 K CA 0.930 57.157 56.287 -0.100 0.000 0.945 221 K CB 0.029 32.470 32.500 -0.098 0.000 0.750 221 K HN 0.211 nan 8.250 nan 0.000 0.464 222 K N -0.901 119.440 120.400 -0.098 0.000 2.374 222 K HA 0.096 4.414 4.320 -0.003 0.000 0.196 222 K C 0.687 177.251 176.600 -0.059 0.000 1.023 222 K CA 0.468 56.715 56.287 -0.067 0.000 1.103 222 K CB 1.061 33.523 32.500 -0.064 0.000 0.848 222 K HN 0.249 nan 8.250 nan 0.000 0.528 223 G N 1.120 109.863 108.800 -0.096 0.000 2.141 223 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.231 223 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.231 223 G C -0.289 174.550 174.900 -0.103 0.000 0.984 223 G CA -0.382 44.711 45.100 -0.011 0.000 0.660 223 G HN 0.130 nan 8.290 nan 0.000 0.525 224 L N 1.673 122.705 121.223 -0.319 0.000 2.296 224 L HA 0.681 5.020 4.340 -0.003 0.000 0.286 224 L C 0.385 176.991 176.870 -0.441 0.000 1.023 224 L CA -1.054 53.651 54.840 -0.226 0.000 0.812 224 L CB 1.180 43.166 42.059 -0.122 0.000 1.223 224 L HN 0.126 nan 8.230 nan 0.000 0.421 225 H N 0.291 119.366 119.070 0.009 0.000 2.855 225 H HA 0.428 4.982 4.556 -0.003 0.000 0.363 225 H C -0.242 175.099 175.328 0.022 0.000 1.185 225 H CA -0.610 55.440 56.048 0.003 0.000 1.174 225 H CB 2.288 32.041 29.762 -0.015 0.000 1.857 225 H HN 0.627 nan 8.280 nan 0.000 0.565 226 T N -2.296 112.361 114.554 0.171 0.000 2.770 226 T HA 0.165 4.513 4.350 -0.003 0.000 0.281 226 T C 1.558 176.325 174.700 0.111 0.000 0.981 226 T CA 0.125 62.322 62.100 0.162 0.000 0.955 226 T CB 0.195 69.205 68.868 0.236 0.000 1.060 226 T HN 0.758 nan 8.240 nan 0.000 0.531 227 E N -0.696 119.527 120.200 0.038 0.000 2.333 227 E HA -0.187 4.161 4.350 -0.003 0.000 0.200 227 E C 1.679 178.148 176.600 -0.218 0.000 1.010 227 E CA 2.049 58.360 56.400 -0.149 0.000 0.841 227 E CB -1.317 28.202 29.700 -0.302 0.000 0.757 227 E HN 0.971 nan 8.360 nan 0.000 0.508 228 H N -1.582 117.469 119.070 -0.031 0.000 2.486 228 H HA 0.269 4.823 4.556 -0.003 0.000 0.287 228 H C 2.001 177.269 175.328 -0.100 0.000 1.010 228 H CA 0.700 56.712 56.048 -0.060 0.000 1.324 228 H CB 0.296 30.019 29.762 -0.064 0.000 1.446 228 H HN 0.336 nan 8.280 nan 0.000 0.537 229 L N 0.736 121.950 121.223 -0.016 0.000 2.017 229 L HA -0.019 4.319 4.340 -0.003 0.000 0.208 229 L C 2.388 179.139 176.870 -0.198 0.000 1.073 229 L CA 1.933 56.671 54.840 -0.170 0.000 0.745 229 L CB -1.102 40.755 42.059 -0.338 0.000 0.894 229 L HN 0.326 nan 8.230 nan 0.000 0.432 230 G N -0.049 108.661 108.800 -0.150 0.000 2.681 230 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.220 230 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.220 230 G C -0.523 174.307 174.900 -0.116 0.000 1.210 230 G CA 1.239 46.262 45.100 -0.129 0.000 0.783 230 G HN 0.397 nan 8.290 nan 0.000 0.609 231 P HA -0.067 nan 4.420 nan 0.000 0.218 231 P C 2.186 179.442 177.300 -0.073 0.000 1.148 231 P CA 1.148 64.204 63.100 -0.073 0.000 0.822 231 P CB -0.098 31.562 31.700 -0.065 0.000 0.784 232 M N -1.430 118.114 119.600 -0.093 0.000 2.067 232 M HA -0.141 4.337 4.480 -0.003 0.000 0.260 232 M C 2.105 178.333 176.300 -0.118 0.000 1.069 232 M CA 1.892 57.132 55.300 -0.099 0.000 1.117 232 M CB -0.986 31.538 32.600 -0.127 0.000 1.334 232 M HN -0.081 nan 8.290 nan 0.000 0.407 233 L N -0.354 120.754 121.223 -0.193 0.000 2.083 233 L HA -0.194 4.145 4.340 -0.003 0.000 0.209 233 L C 2.804 179.627 176.870 -0.078 0.000 1.083 233 L CA 1.124 55.846 54.840 -0.197 0.000 0.752 233 L CB -1.067 40.800 42.059 -0.320 0.000 0.899 233 L HN 0.322 nan 8.230 nan 0.000 0.433 234 A N 0.569 123.348 122.820 -0.069 0.000 1.873 234 A HA -0.288 4.030 4.320 -0.003 0.000 0.218 234 A C 2.415 179.993 177.584 -0.010 0.000 1.193 234 A CA 2.450 54.468 52.037 -0.032 0.000 0.629 234 A CB -0.952 18.025 19.000 -0.037 0.000 0.826 234 A HN 0.456 nan 8.150 nan 0.000 0.447 235 E N -0.840 119.351 120.200 -0.016 0.000 2.274 235 E HA 0.039 4.388 4.350 -0.003 0.000 0.194 235 E C 1.900 178.517 176.600 0.029 0.000 0.996 235 E CA 1.288 57.689 56.400 0.000 0.000 0.840 235 E CB -0.574 29.121 29.700 -0.008 0.000 0.772 235 E HN 0.749 nan 8.360 nan 0.000 0.491 236 M N -0.516 119.109 119.600 0.041 0.000 2.155 236 M HA -0.070 4.409 4.480 -0.003 0.000 0.258 236 M C 2.931 179.365 176.300 0.224 0.000 1.092 236 M CA 2.044 57.414 55.300 0.117 0.000 1.153 236 M CB -0.279 32.368 32.600 0.078 0.000 1.316 236 M HN 0.424 nan 8.290 nan 0.000 0.431 237 Q N -0.223 119.710 119.800 0.221 0.000 2.135 237 Q HA -0.141 4.197 4.340 -0.003 0.000 0.204 237 Q C 1.398 177.472 176.000 0.124 0.000 0.981 237 Q CA 2.086 58.066 55.803 0.296 0.000 0.856 237 Q CB -2.406 26.449 28.738 0.195 0.000 0.902 237 Q HN 0.751 nan 8.270 nan 0.000 0.425 238 Y N 0.000 120.339 120.300 0.065 0.000 2.660 238 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 238 Y CA 0.000 58.111 58.100 0.018 0.000 1.940 238 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 238 Y HN 0.000 nan 8.280 nan 0.000 0.758