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 3fkd_1_D DATA FIRST_RESID 21 DATA SEQUENCE STTVWTDGXK DHLEKHLVEN LNCIRHYPEP DAGTLRQXLA KRNSVDNNAI DATA SEQUENCE LVTNGPTAAF YQIAQAFRGS RSLIAIPSFA EYEDACRXYE HEVCFYPSNE DATA SEQUENCE DIGEADFSNX DFCWLCNPNN PDGRLLQRTE ILRLLNDHPD TTFVLDQSYV DATA SEQUENCE SFTTEEVIRP ADIKGRKNLV XVYSFSHAYG IPGLRIGYIV ANKDFXKRVA DATA SEQUENCE AFSTPWAVNA LAIEAAKFIL IHPAQFTLPI RKWQRNTVDF ITALNRLDGV DATA SEQUENCE EVHPSGTTFF LLRLKKGTAA ELKKXXXXXX NXLIRDASNF RGLDESYVRI DATA SEQUENCE TTQRPAQNQL FIKALET 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.625 174.600 0.042 0.000 1.055 21 S CA 0.000 58.211 58.200 0.017 0.000 1.107 21 S CB 0.000 63.209 63.200 0.016 0.000 0.593 22 T N 0.642 115.238 114.554 0.069 0.000 2.900 22 T HA 0.579 4.926 4.350 -0.005 0.000 0.295 22 T C 0.386 175.183 174.700 0.161 0.000 1.044 22 T CA 0.354 62.514 62.100 0.101 0.000 0.995 22 T CB 1.546 70.478 68.868 0.107 0.000 1.072 22 T HN 0.184 nan 8.240 nan 0.000 0.473 23 T N -0.395 114.262 114.554 0.172 0.000 3.206 23 T HA 0.309 4.656 4.350 -0.005 0.000 0.253 23 T C 0.384 175.504 174.700 0.700 0.000 1.042 23 T CA -0.367 61.881 62.100 0.245 0.000 0.931 23 T CB -0.408 68.360 68.868 -0.167 0.000 1.029 23 T HN 0.503 nan 8.240 nan 0.000 0.564 24 V N 2.959 123.211 119.914 0.563 0.000 2.406 24 V HA 0.207 4.324 4.120 -0.005 0.000 0.272 24 V C 0.149 176.598 176.094 0.591 0.000 1.043 24 V CA -1.537 61.087 62.300 0.540 0.000 0.915 24 V CB 0.661 32.620 31.823 0.226 0.000 0.988 24 V HN 0.676 nan 8.190 nan 0.000 0.466 25 W N 5.324 126.922 121.300 0.496 0.000 2.591 25 W HA 0.014 4.671 4.660 -0.006 0.000 0.330 25 W C 0.197 176.704 176.519 -0.021 0.000 1.435 25 W CA 0.054 57.416 57.345 0.029 0.000 1.350 25 W CB 0.840 30.196 29.460 -0.173 0.000 1.434 25 W HN 0.640 nan 8.180 nan 0.000 0.553 26 T N 3.731 117.780 114.554 -0.842 0.000 2.978 26 T HA -0.067 4.280 4.350 -0.005 0.000 0.248 26 T C 0.486 174.665 174.700 -0.868 0.000 1.018 26 T CA 0.357 62.076 62.100 -0.636 0.000 1.026 26 T CB 0.032 68.724 68.868 -0.294 0.000 1.032 26 T HN 0.296 nan 8.240 nan 0.000 0.485 27 D N 1.943 121.471 120.400 -1.454 0.000 2.400 27 D HA 0.255 4.892 4.640 -0.005 0.000 0.243 27 D C 1.057 176.892 176.300 -0.775 0.000 1.184 27 D CA -0.132 53.280 54.000 -0.979 0.000 0.853 27 D CB -0.327 39.968 40.800 -0.842 0.000 0.944 27 D HN 0.375 nan 8.370 nan 0.000 0.501 31 D N -0.117 120.174 120.400 -0.182 0.000 2.340 31 D HA 0.071 4.708 4.640 -0.005 0.000 0.220 31 D C 0.847 177.011 176.300 -0.228 0.000 1.039 31 D CA 0.617 54.498 54.000 -0.197 0.000 0.866 31 D CB -0.117 40.550 40.800 -0.222 0.000 0.913 31 D HN 0.388 nan 8.370 nan 0.000 0.523 32 H N -0.070 119.010 119.070 0.017 0.000 2.395 32 H HA 0.026 4.579 4.556 -0.005 0.000 0.299 32 H C 1.853 177.143 175.328 -0.064 0.000 1.070 32 H CA 0.631 56.692 56.048 0.021 0.000 1.356 32 H CB 0.174 29.966 29.762 0.049 0.000 1.401 32 H HN 0.052 nan 8.280 nan 0.000 0.524 33 L N 1.124 122.450 121.223 0.172 0.000 2.109 33 L HA -0.075 4.262 4.340 -0.005 0.000 0.207 33 L C 1.747 178.537 176.870 -0.133 0.000 1.086 33 L CA 1.662 56.471 54.840 -0.050 0.000 0.760 33 L CB -0.257 42.028 42.059 0.377 0.000 0.910 33 L HN 0.168 nan 8.230 nan 0.000 0.437 34 E N -0.089 120.081 120.200 -0.049 0.000 2.106 34 E HA -0.203 4.143 4.350 -0.005 0.000 0.192 34 E C 2.269 178.815 176.600 -0.089 0.000 0.984 34 E CA 1.375 57.734 56.400 -0.067 0.000 0.806 34 E CB -0.175 29.494 29.700 -0.051 0.000 0.750 34 E HN 0.626 nan 8.360 nan 0.000 0.458 35 K N 0.874 121.221 120.400 -0.089 0.000 2.032 35 K HA -0.247 4.069 4.320 -0.005 0.000 0.209 35 K C 1.757 178.307 176.600 -0.084 0.000 1.048 35 K CA 2.066 58.313 56.287 -0.066 0.000 0.927 35 K CB -1.262 31.228 32.500 -0.017 0.000 0.712 35 K HN 0.220 nan 8.250 nan 0.000 0.441 36 H N 0.036 118.939 119.070 -0.277 0.000 2.290 36 H HA -0.045 4.507 4.556 -0.006 0.000 0.298 36 H C 2.003 177.200 175.328 -0.219 0.000 1.087 36 H CA 1.922 57.764 56.048 -0.342 0.000 1.291 36 H CB -0.158 29.091 29.762 -0.855 0.000 1.369 36 H HN 0.234 nan 8.280 nan 0.000 0.492 37 L N -0.379 120.724 121.223 -0.201 0.000 2.046 37 L HA -0.140 4.197 4.340 -0.005 0.000 0.208 37 L C 2.692 179.466 176.870 -0.160 0.000 1.077 37 L CA 1.057 55.791 54.840 -0.176 0.000 0.747 37 L CB -0.931 41.068 42.059 -0.101 0.000 0.896 37 L HN 0.221 nan 8.230 nan 0.000 0.432 38 V N -0.647 119.190 119.914 -0.129 0.000 2.343 38 V HA -0.280 3.837 4.120 -0.005 0.000 0.247 38 V C 2.379 178.407 176.094 -0.110 0.000 1.051 38 V CA 1.620 63.860 62.300 -0.100 0.000 1.036 38 V CB -0.466 31.311 31.823 -0.076 0.000 0.654 38 V HN 0.484 nan 8.190 nan 0.000 0.451 39 E N 0.273 120.392 120.200 -0.136 0.000 2.153 39 E HA -0.137 4.210 4.350 -0.005 0.000 0.194 39 E C 1.122 177.629 176.600 -0.155 0.000 0.988 39 E CA 1.063 57.386 56.400 -0.128 0.000 0.811 39 E CB -0.111 29.522 29.700 -0.111 0.000 0.746 39 E HN 0.601 nan 8.360 nan 0.000 0.466 40 N N 0.650 119.213 118.700 -0.229 0.000 2.321 40 N HA 0.024 4.761 4.740 -0.005 0.000 0.242 40 N C 0.783 176.218 175.510 -0.125 0.000 1.141 40 N CA -0.021 52.914 53.050 -0.192 0.000 0.864 40 N CB 0.755 39.066 38.487 -0.293 0.000 1.100 40 N HN 0.060 nan 8.380 nan 0.000 0.510 41 L N 1.427 122.586 121.223 -0.107 0.000 2.191 41 L HA -0.050 4.287 4.340 -0.005 0.000 0.212 41 L C 1.494 178.319 176.870 -0.077 0.000 1.103 41 L CA 1.462 56.250 54.840 -0.087 0.000 0.769 41 L CB -0.584 41.427 42.059 -0.080 0.000 0.908 41 L HN 0.089 nan 8.230 nan 0.000 0.438 42 N N -0.733 117.930 118.700 -0.062 0.000 2.430 42 N HA -0.188 4.549 4.740 -0.005 0.000 0.186 42 N C 2.088 177.567 175.510 -0.050 0.000 1.032 42 N CA 1.367 54.383 53.050 -0.057 0.000 0.893 42 N CB -0.864 37.618 38.487 -0.008 0.000 0.957 42 N HN 0.684 nan 8.380 nan 0.000 0.442 43 C N 0.660 119.955 119.300 -0.009 0.000 2.409 43 C HA -0.019 4.438 4.460 -0.005 0.000 0.288 43 C C 2.299 177.263 174.990 -0.044 0.000 1.395 43 C CA -0.173 58.867 59.018 0.037 0.000 1.792 43 C CB -1.838 25.914 27.740 0.021 0.000 1.847 43 C HN 0.548 nan 8.230 nan 0.000 0.534 44 I N -1.047 119.458 120.570 -0.109 0.000 3.564 44 I HA 0.149 4.315 4.170 -0.005 0.000 0.294 44 I C 2.343 178.313 176.117 -0.243 0.000 1.289 44 I CA 0.580 61.790 61.300 -0.151 0.000 1.325 44 I CB -0.535 37.390 38.000 -0.125 0.000 1.039 44 I HN 0.144 nan 8.210 nan 0.000 0.474 45 R N -0.195 120.090 120.500 -0.358 0.000 2.297 45 R HA 0.236 4.573 4.340 -0.005 0.000 0.197 45 R C -0.372 175.505 176.300 -0.705 0.000 0.943 45 R CA 0.271 56.049 56.100 -0.536 0.000 1.038 45 R CB -0.003 29.916 30.300 -0.635 0.000 0.957 45 R HN 0.539 nan 8.270 nan 0.000 0.484 46 H N -2.284 116.710 119.070 -0.127 0.000 2.797 46 H HA 0.236 4.790 4.556 -0.004 0.000 0.372 46 H C -1.062 174.159 175.328 -0.179 0.000 1.168 46 H CA -1.039 54.950 56.048 -0.098 0.000 1.163 46 H CB 0.794 30.553 29.762 -0.005 0.000 1.778 46 H HN -0.134 nan 8.280 nan 0.000 0.551 47 Y N 1.859 122.176 120.300 0.029 0.000 2.712 47 Y HA 0.041 4.588 4.550 -0.004 0.000 0.333 47 Y C -1.705 174.251 175.900 0.094 0.000 1.225 47 Y CA -1.042 57.026 58.100 -0.053 0.000 1.499 47 Y CB -0.104 38.265 38.460 -0.152 0.000 1.288 47 Y HN 0.504 nan 8.280 nan 0.000 0.575 48 P HA 0.063 nan 4.420 nan 0.000 0.274 48 P C -0.976 176.535 177.300 0.351 0.000 1.246 48 P CA -0.563 62.689 63.100 0.254 0.000 0.795 48 P CB 0.529 32.369 31.700 0.233 0.000 1.006 49 E N 1.942 122.276 120.200 0.224 0.000 2.608 49 E HA -0.079 4.268 4.350 -0.005 0.000 0.259 49 E C -1.460 175.257 176.600 0.196 0.000 0.951 49 E CA -0.830 55.682 56.400 0.186 0.000 0.945 49 E CB -0.298 29.461 29.700 0.099 0.000 0.916 49 E HN 0.359 nan 8.360 nan 0.000 0.477 50 P HA -0.154 nan 4.420 nan 0.000 0.225 50 P C 0.614 177.846 177.300 -0.114 0.000 1.148 50 P CA 1.106 64.079 63.100 -0.211 0.000 0.779 50 P CB 0.287 31.662 31.700 -0.542 0.000 0.780 51 D N -1.261 119.119 120.400 -0.033 0.000 2.392 51 D HA 0.141 4.778 4.640 -0.005 0.000 0.206 51 D C 0.783 177.097 176.300 0.023 0.000 1.046 51 D CA 0.390 54.379 54.000 -0.018 0.000 0.865 51 D CB -0.264 40.525 40.800 -0.018 0.000 0.969 51 D HN -0.097 nan 8.370 nan 0.000 0.509 52 A N -0.045 122.804 122.820 0.049 0.000 2.665 52 A HA -0.181 4.136 4.320 -0.005 0.000 0.301 52 A C 1.746 179.347 177.584 0.029 0.000 1.509 52 A CA 1.268 53.335 52.037 0.050 0.000 0.789 52 A CB -2.154 16.880 19.000 0.055 0.000 1.024 52 A HN 0.377 nan 8.150 nan 0.000 0.460 53 G N -1.547 107.268 108.800 0.024 0.000 2.432 53 G HA2 -0.038 3.919 3.960 -0.005 0.000 0.219 53 G HA3 -0.038 3.919 3.960 -0.005 0.000 0.219 53 G C 1.314 176.217 174.900 0.005 0.000 1.135 53 G CA 1.870 46.977 45.100 0.012 0.000 0.767 53 G HN 0.699 nan 8.290 nan 0.000 0.550 54 T N 0.779 115.339 114.554 0.010 0.000 2.851 54 T HA -0.017 4.330 4.350 -0.005 0.000 0.262 54 T C 2.203 176.897 174.700 -0.009 0.000 1.043 54 T CA 0.830 62.932 62.100 0.003 0.000 1.140 54 T CB -0.140 68.735 68.868 0.012 0.000 0.872 54 T HN 0.130 nan 8.240 nan 0.000 0.446 55 L N 1.841 123.058 121.223 -0.009 0.000 2.046 55 L HA 0.032 4.369 4.340 -0.005 0.000 0.208 55 L C 2.486 179.325 176.870 -0.051 0.000 1.077 55 L CA 1.748 56.571 54.840 -0.029 0.000 0.747 55 L CB -0.613 41.428 42.059 -0.030 0.000 0.896 55 L HN 0.065 nan 8.230 nan 0.000 0.432 56 R N -0.376 120.102 120.500 -0.036 0.000 2.094 56 R HA -0.202 4.135 4.340 -0.005 0.000 0.239 56 R C 1.477 177.740 176.300 -0.062 0.000 1.137 56 R CA 1.357 57.427 56.100 -0.050 0.000 0.943 56 R CB -0.337 29.955 30.300 -0.012 0.000 0.850 56 R HN 0.598 nan 8.270 nan 0.000 0.433 60 A N 0.841 123.591 122.820 -0.117 0.000 1.865 60 A HA -0.247 4.070 4.320 -0.005 0.000 0.217 60 A C 2.052 179.607 177.584 -0.048 0.000 1.191 60 A CA 2.482 54.479 52.037 -0.068 0.000 0.623 60 A CB -0.430 18.545 19.000 -0.041 0.000 0.826 60 A HN 0.341 nan 8.150 nan 0.000 0.444 61 K N -0.929 119.445 120.400 -0.044 0.000 2.097 61 K HA -0.203 4.113 4.320 -0.005 0.000 0.206 61 K C 2.321 178.900 176.600 -0.035 0.000 1.049 61 K CA 1.625 57.892 56.287 -0.033 0.000 0.933 61 K CB -0.112 32.370 32.500 -0.030 0.000 0.717 61 K HN 0.343 nan 8.250 nan 0.000 0.442 62 R N 1.056 121.528 120.500 -0.047 0.000 2.062 62 R HA -0.048 4.288 4.340 -0.005 0.000 0.231 62 R C 1.301 177.580 176.300 -0.035 0.000 1.136 62 R CA 2.224 58.300 56.100 -0.040 0.000 0.948 62 R CB -0.352 29.921 30.300 -0.045 0.000 0.845 62 R HN 0.291 nan 8.270 nan 0.000 0.430 63 N N -0.084 118.583 118.700 -0.054 0.000 2.571 63 N HA -0.036 4.701 4.740 -0.005 0.000 0.189 63 N C -0.447 175.049 175.510 -0.022 0.000 1.154 63 N CA 0.623 53.644 53.050 -0.048 0.000 0.907 63 N CB 0.265 38.702 38.487 -0.082 0.000 0.977 63 N HN 0.131 nan 8.380 nan 0.000 0.449 64 S N -0.106 115.583 115.700 -0.019 0.000 3.749 64 S HA -0.133 4.334 4.470 -0.005 0.000 0.348 64 S C -0.500 174.099 174.600 -0.002 0.000 1.045 64 S CA 0.064 58.259 58.200 -0.008 0.000 1.051 64 S CB -1.057 62.142 63.200 -0.002 0.000 0.898 64 S HN 0.163 nan 8.310 nan 0.000 0.472 65 V N 0.962 120.873 119.914 -0.004 0.000 3.102 65 V HA 0.477 4.594 4.120 -0.005 0.000 0.312 65 V C 0.033 176.130 176.094 0.005 0.000 1.135 65 V CA -1.059 61.245 62.300 0.007 0.000 1.022 65 V CB 2.052 33.885 31.823 0.017 0.000 1.056 65 V HN 0.367 nan 8.190 nan 0.000 0.436 66 D N 1.589 121.998 120.400 0.015 0.000 2.382 66 D HA 0.090 4.726 4.640 -0.005 0.000 0.240 66 D C 1.087 177.395 176.300 0.013 0.000 1.146 66 D CA 0.224 54.232 54.000 0.014 0.000 0.897 66 D CB 0.565 41.378 40.800 0.022 0.000 1.197 66 D HN 0.485 nan 8.370 nan 0.000 0.432 67 N N 1.068 119.772 118.700 0.008 0.000 2.104 67 N HA -0.169 4.568 4.740 -0.005 0.000 0.190 67 N C 0.470 175.992 175.510 0.019 0.000 1.024 67 N CA 0.945 53.998 53.050 0.006 0.000 0.853 67 N CB 0.029 38.518 38.487 0.002 0.000 1.008 67 N HN 0.297 nan 8.380 nan 0.000 0.424 68 N N 0.069 118.785 118.700 0.027 0.000 2.421 68 N HA 0.091 4.828 4.740 -0.005 0.000 0.201 68 N C 0.330 175.878 175.510 0.063 0.000 1.198 68 N CA 0.036 53.110 53.050 0.040 0.000 0.838 68 N CB 0.301 38.809 38.487 0.035 0.000 1.011 68 N HN 0.202 nan 8.380 nan 0.000 0.463 69 A N -0.515 122.343 122.820 0.063 0.000 2.431 69 A HA 0.270 4.587 4.320 -0.005 0.000 0.239 69 A C 0.076 177.724 177.584 0.106 0.000 1.230 69 A CA -0.022 52.068 52.037 0.088 0.000 0.928 69 A CB 0.421 19.465 19.000 0.074 0.000 1.006 69 A HN -0.002 nan 8.150 nan 0.000 0.520 70 I N 0.176 120.795 120.570 0.082 0.000 2.460 70 I HA 0.543 4.710 4.170 -0.005 0.000 0.298 70 I C -0.839 175.345 176.117 0.111 0.000 0.989 70 I CA -1.443 59.913 61.300 0.094 0.000 1.173 70 I CB 1.469 39.464 38.000 -0.009 0.000 1.338 70 I HN 0.087 nan 8.210 nan 0.000 0.456 71 L N 7.202 128.526 121.223 0.168 0.000 2.504 71 L HA 0.476 4.812 4.340 -0.005 0.000 0.265 71 L C -0.859 176.135 176.870 0.207 0.000 0.975 71 L CA -0.371 54.564 54.840 0.159 0.000 0.864 71 L CB 1.540 43.697 42.059 0.163 0.000 1.212 71 L HN 0.260 nan 8.230 nan 0.000 0.416 72 V N 3.429 123.443 119.914 0.166 0.000 2.614 72 V HA 0.549 4.666 4.120 -0.005 0.000 0.291 72 V C 0.638 176.839 176.094 0.179 0.000 1.049 72 V CA 0.016 62.436 62.300 0.201 0.000 1.038 72 V CB 1.077 32.979 31.823 0.131 0.000 0.980 72 V HN 0.870 nan 8.190 nan 0.000 0.481 73 T N 2.533 117.209 114.554 0.203 0.000 2.903 73 T HA 0.271 4.618 4.350 -0.005 0.000 0.299 73 T C 0.164 174.950 174.700 0.143 0.000 1.093 73 T CA -0.583 61.610 62.100 0.156 0.000 1.002 73 T CB 1.294 70.248 68.868 0.144 0.000 1.127 73 T HN 0.707 nan 8.240 nan 0.000 0.488 74 N N 1.922 120.693 118.700 0.117 0.000 3.117 74 N HA 0.352 5.089 4.740 -0.005 0.000 0.323 74 N C 0.368 175.941 175.510 0.104 0.000 1.245 74 N CA 1.301 54.414 53.050 0.104 0.000 1.191 74 N CB -1.038 37.503 38.487 0.090 0.000 1.451 74 N HN 1.067 nan 8.380 nan 0.000 0.555 75 G N 1.101 109.974 108.800 0.123 0.000 2.662 75 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.686 75 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.686 75 G C -2.092 172.847 174.900 0.065 0.000 1.271 75 G CA -0.626 44.544 45.100 0.117 0.000 0.816 75 G HN 0.216 nan 8.290 nan 0.000 0.608 76 P HA 0.009 nan 4.420 nan 0.000 0.219 76 P C 2.045 179.127 177.300 -0.363 0.000 1.150 76 P CA 2.070 65.066 63.100 -0.173 0.000 0.814 76 P CB 0.052 31.715 31.700 -0.061 0.000 0.787 77 T N -0.027 114.571 114.554 0.073 0.000 2.652 77 T HA -0.184 4.163 4.350 -0.005 0.000 0.267 77 T C 1.929 176.818 174.700 0.315 0.000 1.039 77 T CA 1.925 64.232 62.100 0.344 0.000 1.153 77 T CB -1.075 68.054 68.868 0.434 0.000 0.863 77 T HN 0.037 nan 8.240 nan 0.000 0.428 78 A N 1.537 124.476 122.820 0.197 0.000 1.927 78 A HA -0.040 4.277 4.320 -0.005 0.000 0.220 78 A C 2.641 180.340 177.584 0.192 0.000 1.185 78 A CA 2.222 54.376 52.037 0.195 0.000 0.639 78 A CB -1.217 17.852 19.000 0.115 0.000 0.820 78 A HN 0.547 nan 8.150 nan 0.000 0.451 79 A N -0.948 121.893 122.820 0.034 0.000 1.908 79 A HA -0.013 4.304 4.320 -0.005 0.000 0.218 79 A C 1.912 179.569 177.584 0.121 0.000 1.181 79 A CA 1.740 53.782 52.037 0.007 0.000 0.627 79 A CB -0.764 18.156 19.000 -0.134 0.000 0.818 79 A HN 0.476 nan 8.150 nan 0.000 0.445 80 F N -1.432 118.711 119.950 0.321 0.000 2.075 80 F HA -0.117 4.407 4.527 -0.004 0.000 0.297 80 F C 2.232 178.154 175.800 0.203 0.000 1.113 80 F CA 0.956 59.158 58.000 0.337 0.000 1.218 80 F CB -1.537 37.672 39.000 0.349 0.000 0.984 80 F HN 0.266 nan 8.300 nan 0.000 0.472 81 Y N 0.171 120.683 120.300 0.353 0.000 2.151 81 Y HA -0.288 4.258 4.550 -0.006 0.000 0.284 81 Y C 2.719 178.664 175.900 0.076 0.000 1.166 81 Y CA 2.041 60.282 58.100 0.235 0.000 1.163 81 Y CB -0.828 37.763 38.460 0.218 0.000 0.974 81 Y HN 0.176 nan 8.280 nan 0.000 0.511 82 Q N -0.062 119.874 119.800 0.227 0.000 2.172 82 Q HA -0.125 4.212 4.340 -0.005 0.000 0.200 82 Q C 2.145 178.166 176.000 0.036 0.000 0.964 82 Q CA 1.068 56.916 55.803 0.075 0.000 0.855 82 Q CB -0.107 28.709 28.738 0.131 0.000 0.918 82 Q HN 0.536 nan 8.270 nan 0.000 0.444 83 I N 0.376 121.046 120.570 0.167 0.000 2.113 83 I HA -0.280 3.887 4.170 -0.005 0.000 0.238 83 I C 2.458 178.661 176.117 0.144 0.000 1.070 83 I CA 1.004 62.436 61.300 0.220 0.000 1.332 83 I CB -0.566 37.596 38.000 0.270 0.000 1.044 83 I HN 0.206 nan 8.210 nan 0.000 0.402 84 A N 0.406 123.304 122.820 0.130 0.000 1.903 84 A HA -0.349 3.968 4.320 -0.005 0.000 0.219 84 A C 2.330 179.842 177.584 -0.119 0.000 1.191 84 A CA 2.470 54.519 52.037 0.021 0.000 0.638 84 A CB -0.958 18.003 19.000 -0.066 0.000 0.823 84 A HN 0.624 nan 8.150 nan 0.000 0.451 85 Q N -0.780 118.606 119.800 -0.689 0.000 2.172 85 Q HA -0.001 4.336 4.340 -0.005 0.000 0.200 85 Q C 1.987 177.502 176.000 -0.808 0.000 0.964 85 Q CA 1.331 56.315 55.803 -1.365 0.000 0.855 85 Q CB -0.330 27.372 28.738 -1.727 0.000 0.918 85 Q HN 0.580 nan 8.270 nan 0.000 0.444 86 A N -0.279 122.245 122.820 -0.493 0.000 2.119 86 A HA 0.000 4.317 4.320 -0.005 0.000 0.217 86 A C 0.250 177.463 177.584 -0.618 0.000 1.153 86 A CA 0.460 52.243 52.037 -0.422 0.000 0.692 86 A CB -0.034 18.806 19.000 -0.267 0.000 0.799 86 A HN 0.416 nan 8.150 nan 0.000 0.458 87 F N -0.004 119.908 119.950 -0.064 0.000 2.623 87 F HA 0.288 4.811 4.527 -0.006 0.000 0.361 87 F C 0.447 176.241 175.800 -0.011 0.000 1.469 87 F CA -0.908 57.123 58.000 0.051 0.000 1.126 87 F CB 0.282 39.428 39.000 0.243 0.000 1.221 87 F HN 0.117 nan 8.300 nan 0.000 0.536 88 R N 0.730 121.273 120.500 0.072 0.000 2.585 88 R HA 0.336 4.673 4.340 -0.005 0.000 0.275 88 R C 1.181 177.452 176.300 -0.047 0.000 1.018 88 R CA 1.355 57.487 56.100 0.055 0.000 1.072 88 R CB 0.318 30.677 30.300 0.098 0.000 0.953 88 R HN 0.717 nan 8.270 nan 0.000 0.419 89 G N 2.435 111.151 108.800 -0.140 0.000 2.148 89 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.254 89 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.254 89 G C -0.117 174.709 174.900 -0.123 0.000 0.981 89 G CA 0.345 45.392 45.100 -0.090 0.000 0.670 89 G HN 0.665 nan 8.290 nan 0.000 0.528 90 S N -0.314 115.210 115.700 -0.294 0.000 2.600 90 S HA 0.531 4.998 4.470 -0.005 0.000 0.265 90 S C 0.802 175.385 174.600 -0.028 0.000 1.325 90 S CA -0.305 57.852 58.200 -0.071 0.000 1.002 90 S CB 0.847 64.181 63.200 0.224 0.000 0.921 90 S HN 0.456 nan 8.310 nan 0.000 0.554 91 R N 1.329 121.891 120.500 0.103 0.000 2.265 91 R HA 0.415 4.752 4.340 -0.005 0.000 0.319 91 R C -0.781 175.653 176.300 0.224 0.000 1.006 91 R CA -0.120 56.047 56.100 0.111 0.000 0.880 91 R CB 1.219 31.545 30.300 0.042 0.000 1.077 91 R HN 0.422 nan 8.270 nan 0.000 0.454 92 S N 2.889 118.729 115.700 0.234 0.000 2.473 92 S HA 0.355 4.822 4.470 -0.005 0.000 0.307 92 S C -1.169 173.489 174.600 0.096 0.000 1.094 92 S CA -0.671 57.717 58.200 0.314 0.000 1.070 92 S CB 1.366 64.829 63.200 0.437 0.000 1.019 92 S HN 0.303 nan 8.310 nan 0.000 0.480 93 L N 5.081 126.380 121.223 0.128 0.000 2.265 93 L HA 0.607 4.944 4.340 -0.005 0.000 0.289 93 L C -1.204 175.744 176.870 0.129 0.000 1.033 93 L CA -0.104 54.746 54.840 0.016 0.000 0.814 93 L CB 0.334 42.331 42.059 -0.103 0.000 1.203 93 L HN 0.586 nan 8.230 nan 0.000 0.423 94 I N 5.403 126.005 120.570 0.053 0.000 2.382 94 I HA 0.462 4.629 4.170 -0.005 0.000 0.286 94 I C 0.365 176.654 176.117 0.287 0.000 1.002 94 I CA -0.843 60.559 61.300 0.171 0.000 1.135 94 I CB 1.667 39.717 38.000 0.083 0.000 1.288 94 I HN 0.724 nan 8.210 nan 0.000 0.448 95 A N 7.980 130.973 122.820 0.288 0.000 2.524 95 A HA 0.496 4.813 4.320 -0.005 0.000 0.250 95 A C -0.121 177.622 177.584 0.265 0.000 1.078 95 A CA 0.195 52.410 52.037 0.297 0.000 0.761 95 A CB -0.161 18.999 19.000 0.267 0.000 1.012 95 A HN 0.761 nan 8.150 nan 0.000 0.500 96 I N 0.285 120.974 120.570 0.200 0.000 2.740 96 I HA 0.702 4.869 4.170 -0.005 0.000 0.303 96 I C -2.795 173.319 176.117 -0.006 0.000 1.044 96 I CA -3.159 58.198 61.300 0.095 0.000 1.064 96 I CB 2.270 40.280 38.000 0.017 0.000 1.249 96 I HN 0.270 nan 8.210 nan 0.000 0.433 97 P HA 0.295 nan 4.420 nan 0.000 0.271 97 P C -0.901 176.417 177.300 0.030 0.000 1.218 97 P CA -0.090 62.974 63.100 -0.059 0.000 0.780 97 P CB 1.072 32.617 31.700 -0.257 0.000 0.901 98 S N 0.974 116.785 115.700 0.186 0.000 2.636 98 S HA 0.467 4.933 4.470 -0.005 0.000 0.268 98 S C -0.788 173.977 174.600 0.274 0.000 1.159 98 S CA -0.872 57.464 58.200 0.227 0.000 0.815 98 S CB 0.275 63.647 63.200 0.287 0.000 1.130 98 S HN 0.222 nan 8.310 nan 0.000 0.471 99 F N 2.398 122.271 119.950 -0.129 0.000 2.548 99 F HA 0.340 4.864 4.527 -0.006 0.000 0.403 99 F C 1.562 177.045 175.800 -0.528 0.000 1.004 99 F CA -0.259 57.520 58.000 -0.368 0.000 1.177 99 F CB 0.019 38.606 39.000 -0.687 0.000 0.974 99 F HN 0.903 nan 8.300 nan 0.000 0.541 100 A N 5.105 127.534 122.820 -0.652 0.000 2.024 100 A HA -0.165 4.152 4.320 -0.005 0.000 0.220 100 A C 2.031 179.194 177.584 -0.702 0.000 1.164 100 A CA 1.556 53.232 52.037 -0.602 0.000 0.643 100 A CB -0.484 18.191 19.000 -0.541 0.000 0.806 100 A HN 0.766 nan 8.150 nan 0.000 0.451 101 E N -0.418 119.102 120.200 -1.133 0.000 2.153 101 E HA -0.195 4.152 4.350 -0.005 0.000 0.194 101 E C 1.693 177.923 176.600 -0.617 0.000 0.988 101 E CA 1.189 57.110 56.400 -0.798 0.000 0.811 101 E CB -0.562 28.714 29.700 -0.708 0.000 0.746 101 E HN 0.806 nan 8.360 nan 0.000 0.466 102 Y N 1.213 121.141 120.300 -0.620 0.000 2.128 102 Y HA -0.139 4.407 4.550 -0.005 0.000 0.284 102 Y C 2.433 177.802 175.900 -0.885 0.000 1.154 102 Y CA 0.973 58.557 58.100 -0.860 0.000 1.149 102 Y CB -0.924 37.128 38.460 -0.680 0.000 0.976 102 Y HN 0.182 nan 8.280 nan 0.000 0.505 103 E N 0.227 120.178 120.200 -0.414 0.000 2.047 103 E HA -0.187 4.160 4.350 -0.005 0.000 0.191 103 E C 1.488 177.897 176.600 -0.319 0.000 0.987 103 E CA 1.311 57.525 56.400 -0.310 0.000 0.799 103 E CB -0.002 29.641 29.700 -0.095 0.000 0.752 103 E HN 0.399 nan 8.360 nan 0.000 0.449 104 D N 0.385 120.591 120.400 -0.323 0.000 2.144 104 D HA -0.156 4.481 4.640 -0.005 0.000 0.199 104 D C 1.820 177.951 176.300 -0.282 0.000 0.984 104 D CA 1.266 55.131 54.000 -0.225 0.000 0.834 104 D CB -0.225 40.505 40.800 -0.116 0.000 0.955 104 D HN 0.286 nan 8.370 nan 0.000 0.465 105 A N 0.671 123.133 122.820 -0.596 0.000 1.873 105 A HA -0.164 4.153 4.320 -0.005 0.000 0.215 105 A C 2.570 179.947 177.584 -0.344 0.000 1.186 105 A CA 1.193 52.836 52.037 -0.656 0.000 0.616 105 A CB -0.965 17.452 19.000 -0.971 0.000 0.823 105 A HN 0.332 nan 8.150 nan 0.000 0.442 106 C N -0.339 118.621 119.300 -0.566 0.000 2.413 106 C HA -0.005 4.452 4.460 -0.005 0.000 0.277 106 C C 1.847 176.721 174.990 -0.194 0.000 1.265 106 C CA 0.041 58.709 59.018 -0.584 0.000 1.752 106 C CB -1.184 26.171 27.740 -0.642 0.000 1.998 106 C HN 0.421 nan 8.230 nan 0.000 0.489 110 E N 0.927 121.233 120.200 0.177 0.000 2.297 110 E HA -0.234 4.113 4.350 -0.005 0.000 0.228 110 E C -0.392 176.306 176.600 0.163 0.000 1.213 110 E CA 0.579 57.056 56.400 0.129 0.000 0.712 110 E CB -1.010 28.738 29.700 0.079 0.000 1.202 110 E HN 0.590 nan 8.360 nan 0.000 0.376 111 H N 0.418 119.514 119.070 0.043 0.000 2.582 111 H HA 0.175 4.727 4.556 -0.006 0.000 0.345 111 H C 0.497 175.824 175.328 -0.001 0.000 1.104 111 H CA -0.300 55.775 56.048 0.045 0.000 1.390 111 H CB 0.990 30.771 29.762 0.032 0.000 1.461 111 H HN 0.222 nan 8.280 nan 0.000 0.551 112 E N 2.632 122.882 120.200 0.083 0.000 2.223 112 E HA 0.186 4.533 4.350 -0.005 0.000 0.282 112 E C -1.039 175.554 176.600 -0.011 0.000 1.046 112 E CA -0.546 55.868 56.400 0.022 0.000 0.857 112 E CB 0.639 30.342 29.700 0.006 0.000 1.055 112 E HN 0.224 nan 8.360 nan 0.000 0.409 113 V N 5.260 125.109 119.914 -0.108 0.000 2.398 113 V HA 0.243 4.360 4.120 -0.005 0.000 0.286 113 V C -0.210 175.629 176.094 -0.424 0.000 1.026 113 V CA -0.814 61.316 62.300 -0.283 0.000 0.868 113 V CB 1.213 32.788 31.823 -0.414 0.000 0.982 113 V HN 0.822 nan 8.190 nan 0.000 0.443 114 C N 5.260 124.315 119.300 -0.409 0.000 2.382 114 C HA 0.728 5.185 4.460 -0.005 0.000 0.327 114 C C -0.197 174.537 174.990 -0.427 0.000 1.250 114 C CA -0.965 57.849 59.018 -0.340 0.000 1.707 114 C CB 0.417 28.070 27.740 -0.146 0.000 2.272 114 C HN 0.665 nan 8.230 nan 0.000 0.506 115 F N 1.343 121.316 119.950 0.037 0.000 2.440 115 F HA 0.653 5.177 4.527 -0.005 0.000 0.328 115 F C -0.126 175.751 175.800 0.128 0.000 1.070 115 F CA -0.586 57.451 58.000 0.060 0.000 1.011 115 F CB 0.818 39.831 39.000 0.022 0.000 1.226 115 F HN 0.605 nan 8.300 nan 0.000 0.491 116 Y N 1.536 121.951 120.300 0.193 0.000 2.480 116 Y HA 0.415 4.962 4.550 -0.005 0.000 0.329 116 Y C -2.989 172.958 175.900 0.079 0.000 1.127 116 Y CA -2.629 55.519 58.100 0.080 0.000 1.037 116 Y CB 2.151 40.614 38.460 0.004 0.000 1.320 116 Y HN 0.290 nan 8.280 nan 0.000 0.446 117 P HA 0.109 nan 4.420 nan 0.000 0.271 117 P C 0.208 177.463 177.300 -0.075 0.000 1.226 117 P CA 0.308 63.255 63.100 -0.255 0.000 0.765 117 P CB 1.181 32.667 31.700 -0.356 0.000 0.835 118 S N 1.884 117.602 115.700 0.030 0.000 2.474 118 S HA -0.145 4.321 4.470 -0.005 0.000 0.235 118 S C 1.422 176.059 174.600 0.061 0.000 0.997 118 S CA 1.061 59.315 58.200 0.090 0.000 0.949 118 S CB -0.814 62.425 63.200 0.066 0.000 0.766 118 S HN 0.313 nan 8.310 nan 0.000 0.517 119 N N 1.177 119.884 118.700 0.012 0.000 2.422 119 N HA 0.200 4.937 4.740 -0.005 0.000 0.181 119 N C -0.074 175.452 175.510 0.026 0.000 1.080 119 N CA 0.257 53.331 53.050 0.039 0.000 0.893 119 N CB 0.032 38.564 38.487 0.076 0.000 0.973 119 N HN 0.454 nan 8.380 nan 0.000 0.456 120 E N 0.313 120.502 120.200 -0.018 0.000 2.349 120 E HA 0.064 4.411 4.350 -0.005 0.000 0.265 120 E C -0.696 176.014 176.600 0.182 0.000 1.064 120 E CA -0.437 55.971 56.400 0.013 0.000 0.886 120 E CB 0.536 30.123 29.700 -0.187 0.000 1.036 120 E HN 0.075 nan 8.360 nan 0.000 0.413 121 D N 1.762 122.274 120.400 0.186 0.000 2.450 121 D HA -0.059 4.578 4.640 -0.005 0.000 0.247 121 D C 1.108 177.581 176.300 0.288 0.000 1.162 121 D CA 0.163 54.278 54.000 0.192 0.000 0.879 121 D CB 0.482 41.363 40.800 0.135 0.000 1.163 121 D HN 0.517 nan 8.370 nan 0.000 0.472 122 I N 1.791 122.502 120.570 0.235 0.000 2.335 122 I HA -0.046 4.121 4.170 -0.005 0.000 0.251 122 I C 2.022 178.227 176.117 0.148 0.000 1.129 122 I CA 1.111 62.517 61.300 0.176 0.000 1.402 122 I CB -0.597 37.508 38.000 0.175 0.000 1.069 122 I HN 0.396 nan 8.210 nan 0.000 0.424 123 G N 1.506 110.405 108.800 0.165 0.000 2.432 123 G HA2 -0.172 3.785 3.960 -0.005 0.000 0.219 123 G HA3 -0.172 3.785 3.960 -0.005 0.000 0.219 123 G C 1.392 176.411 174.900 0.199 0.000 1.135 123 G CA 0.572 45.788 45.100 0.194 0.000 0.767 123 G HN 0.465 nan 8.290 nan 0.000 0.550 124 E N 0.762 121.050 120.200 0.147 0.000 2.494 124 E HA 0.269 4.615 4.350 -0.005 0.000 0.193 124 E C 1.181 177.812 176.600 0.053 0.000 1.074 124 E CA 0.183 56.662 56.400 0.132 0.000 0.867 124 E CB -0.095 29.702 29.700 0.162 0.000 0.924 124 E HN 0.377 nan 8.360 nan 0.000 0.502 125 A N 1.511 124.211 122.820 -0.201 0.000 2.316 125 A HA 0.173 4.490 4.320 -0.005 0.000 0.284 125 A C -0.140 177.152 177.584 -0.486 0.000 1.115 125 A CA -0.551 51.105 52.037 -0.635 0.000 0.812 125 A CB 0.506 18.499 19.000 -1.677 0.000 1.064 125 A HN -0.096 nan 8.150 nan 0.000 0.489 126 D N 1.016 121.176 120.400 -0.400 0.000 2.336 126 D HA 0.323 4.960 4.640 -0.005 0.000 0.249 126 D C -0.413 175.635 176.300 -0.420 0.000 1.213 126 D CA 0.027 53.880 54.000 -0.245 0.000 0.870 126 D CB -0.077 40.655 40.800 -0.112 0.000 1.076 126 D HN 0.315 nan 8.370 nan 0.000 0.483 127 F N 1.996 121.820 119.950 -0.210 0.000 2.664 127 F HA 0.101 4.625 4.527 -0.005 0.000 0.303 127 F C 2.401 178.124 175.800 -0.129 0.000 1.092 127 F CA -0.325 57.528 58.000 -0.245 0.000 1.305 127 F CB 0.156 38.864 39.000 -0.487 0.000 1.054 127 F HN 0.325 nan 8.300 nan 0.000 0.565 128 S N 0.167 115.898 115.700 0.052 0.000 2.359 128 S HA -0.152 4.315 4.470 -0.005 0.000 0.223 128 S C 1.194 175.812 174.600 0.029 0.000 1.039 128 S CA 1.473 59.706 58.200 0.055 0.000 1.042 128 S CB -0.191 63.029 63.200 0.033 0.000 0.915 128 S HN 0.263 nan 8.310 nan 0.000 0.439 132 F N 1.227 121.114 119.950 -0.106 0.000 2.508 132 F HA 0.526 5.049 4.527 -0.006 0.000 0.325 132 F C -0.047 175.639 175.800 -0.190 0.000 1.090 132 F CA -0.931 56.935 58.000 -0.224 0.000 0.945 132 F CB 2.244 41.177 39.000 -0.112 0.000 1.156 132 F HN -0.053 nan 8.300 nan 0.000 0.463 133 C N 3.536 122.692 119.300 -0.241 0.000 2.340 133 C HA 0.580 5.037 4.460 -0.005 0.000 0.323 133 C C -1.322 173.633 174.990 -0.057 0.000 1.260 133 C CA -0.881 58.093 59.018 -0.073 0.000 1.464 133 C CB -0.598 27.061 27.740 -0.134 0.000 2.156 133 C HN 0.827 nan 8.230 nan 0.000 0.476 134 W N 7.509 128.779 121.300 -0.050 0.000 2.288 134 W HA 0.574 5.231 4.660 -0.005 0.000 0.325 134 W C -0.491 175.920 176.519 -0.180 0.000 1.019 134 W CA -0.830 56.386 57.345 -0.215 0.000 1.403 134 W CB 0.420 29.646 29.460 -0.391 0.000 1.226 134 W HN 0.294 nan 8.180 nan 0.000 0.391 135 L N 3.675 124.905 121.223 0.012 0.000 2.325 135 L HA 0.458 4.795 4.340 -0.005 0.000 0.278 135 L C -0.067 176.800 176.870 -0.006 0.000 1.023 135 L CA -1.266 53.607 54.840 0.056 0.000 0.811 135 L CB 1.306 43.422 42.059 0.097 0.000 1.249 135 L HN 0.420 nan 8.230 nan 0.000 0.431 136 C N 4.050 123.419 119.300 0.116 0.000 2.319 136 C HA 0.745 5.202 4.460 -0.005 0.000 0.323 136 C C -0.229 174.830 174.990 0.115 0.000 1.277 136 C CA -0.545 58.569 59.018 0.159 0.000 1.517 136 C CB -0.030 27.907 27.740 0.329 0.000 2.206 136 C HN 0.983 nan 8.230 nan 0.000 0.486 137 N N 5.463 124.206 118.700 0.072 0.000 2.500 137 N HA 0.609 5.346 4.740 -0.005 0.000 0.291 137 N C -3.154 172.378 175.510 0.036 0.000 1.092 137 N CA -0.886 52.191 53.050 0.045 0.000 0.890 137 N CB 2.016 40.518 38.487 0.025 0.000 1.466 137 N HN 0.321 nan 8.380 nan 0.000 0.507 138 P HA 0.121 nan 4.420 nan 0.000 0.269 138 P C -0.926 176.371 177.300 -0.004 0.000 1.215 138 P CA -0.179 62.904 63.100 -0.029 0.000 0.780 138 P CB 0.516 32.142 31.700 -0.124 0.000 0.898 139 N N 1.448 120.141 118.700 -0.012 0.000 2.487 139 N HA 0.205 4.941 4.740 -0.005 0.000 0.292 139 N C -0.671 174.866 175.510 0.044 0.000 1.108 139 N CA -0.545 52.528 53.050 0.039 0.000 0.956 139 N CB 0.321 38.841 38.487 0.054 0.000 1.176 139 N HN 0.242 nan 8.380 nan 0.000 0.484 140 N N 2.581 121.280 118.700 -0.002 0.000 2.444 140 N HA 0.444 5.181 4.740 -0.005 0.000 0.262 140 N C -2.369 173.057 175.510 -0.140 0.000 0.974 140 N CA -2.104 50.870 53.050 -0.126 0.000 0.933 140 N CB 1.795 40.119 38.487 -0.272 0.000 1.137 140 N HN 0.403 nan 8.380 nan 0.000 0.498 141 P HA 0.243 nan 4.420 nan 0.000 0.260 141 P C 0.169 177.426 177.300 -0.071 0.000 1.222 141 P CA 0.141 63.089 63.100 -0.253 0.000 0.843 141 P CB 0.753 32.097 31.700 -0.594 0.000 1.159 142 D N 1.156 121.448 120.400 -0.179 0.000 2.218 142 D HA -0.165 4.472 4.640 -0.005 0.000 0.194 142 D C 1.814 178.063 176.300 -0.086 0.000 1.007 142 D CA 2.560 56.452 54.000 -0.180 0.000 0.879 142 D CB -1.022 39.689 40.800 -0.148 0.000 0.918 142 D HN 0.254 nan 8.370 nan 0.000 0.449 143 G N -0.470 108.275 108.800 -0.092 0.000 2.175 143 G HA2 -0.382 3.575 3.960 -0.005 0.000 0.265 143 G HA3 -0.382 3.575 3.960 -0.005 0.000 0.265 143 G C 0.534 175.355 174.900 -0.131 0.000 0.979 143 G CA 0.642 45.586 45.100 -0.260 0.000 0.663 143 G HN 0.522 nan 8.290 nan 0.000 0.533 144 R N -0.031 120.437 120.500 -0.054 0.000 2.537 144 R HA 0.428 4.764 4.340 -0.005 0.000 0.281 144 R C 0.091 176.379 176.300 -0.020 0.000 0.988 144 R CA 0.484 56.577 56.100 -0.012 0.000 1.077 144 R CB 0.429 30.742 30.300 0.022 0.000 0.932 144 R HN 0.928 nan 8.270 nan 0.000 0.409 145 L N 6.284 127.497 121.223 -0.017 0.000 2.372 145 L HA 0.489 4.826 4.340 -0.005 0.000 0.273 145 L C -1.498 175.369 176.870 -0.005 0.000 0.989 145 L CA -0.803 54.025 54.840 -0.020 0.000 0.841 145 L CB 1.613 43.648 42.059 -0.041 0.000 1.225 145 L HN 0.570 nan 8.230 nan 0.000 0.414 146 L N 4.386 125.609 121.223 0.001 0.000 2.312 146 L HA 0.394 4.731 4.340 -0.005 0.000 0.281 146 L C 0.743 177.606 176.870 -0.013 0.000 1.070 146 L CA -0.079 54.760 54.840 -0.001 0.000 0.805 146 L CB 1.036 43.096 42.059 0.002 0.000 1.174 146 L HN 0.566 nan 8.230 nan 0.000 0.434 147 Q N 2.136 121.927 119.800 -0.016 0.000 2.421 147 Q HA 0.016 4.353 4.340 -0.005 0.000 0.255 147 Q C 1.199 177.182 176.000 -0.028 0.000 1.013 147 Q CA 0.033 55.825 55.803 -0.019 0.000 0.895 147 Q CB 0.664 29.390 28.738 -0.019 0.000 1.271 147 Q HN 0.471 nan 8.270 nan 0.000 0.460 148 R N 1.023 121.508 120.500 -0.024 0.000 2.200 148 R HA -0.172 4.165 4.340 -0.005 0.000 0.234 148 R C 1.634 177.907 176.300 -0.045 0.000 1.127 148 R CA 2.036 58.118 56.100 -0.030 0.000 0.989 148 R CB 0.017 30.307 30.300 -0.017 0.000 0.869 148 R HN 0.800 nan 8.270 nan 0.000 0.459 149 T N -2.449 112.079 114.554 -0.042 0.000 2.976 149 T HA -0.056 4.291 4.350 -0.005 0.000 0.257 149 T C 1.683 176.344 174.700 -0.065 0.000 1.051 149 T CA 0.804 62.874 62.100 -0.050 0.000 1.141 149 T CB -0.044 68.802 68.868 -0.037 0.000 0.881 149 T HN 0.289 nan 8.240 nan 0.000 0.461 150 E N 1.237 121.402 120.200 -0.057 0.000 2.209 150 E HA -0.040 4.307 4.350 -0.005 0.000 0.196 150 E C 1.764 178.297 176.600 -0.111 0.000 0.993 150 E CA 1.067 57.429 56.400 -0.063 0.000 0.819 150 E CB -0.685 28.994 29.700 -0.035 0.000 0.745 150 E HN 0.709 nan 8.360 nan 0.000 0.477 151 I N -0.381 120.112 120.570 -0.128 0.000 2.400 151 I HA -0.129 4.038 4.170 -0.005 0.000 0.248 151 I C 2.054 178.029 176.117 -0.237 0.000 1.109 151 I CA 0.352 61.528 61.300 -0.207 0.000 1.425 151 I CB -0.071 37.830 38.000 -0.166 0.000 1.094 151 I HN 0.125 nan 8.210 nan 0.000 0.425 152 L N 0.893 122.020 121.223 -0.160 0.000 2.129 152 L HA -0.239 4.098 4.340 -0.005 0.000 0.212 152 L C 2.704 179.473 176.870 -0.170 0.000 1.087 152 L CA 1.602 56.355 54.840 -0.146 0.000 0.757 152 L CB -0.688 41.313 42.059 -0.097 0.000 0.896 152 L HN 0.398 nan 8.230 nan 0.000 0.434 153 R N 0.283 120.680 120.500 -0.172 0.000 2.140 153 R HA -0.031 4.306 4.340 -0.005 0.000 0.213 153 R C 2.157 178.309 176.300 -0.246 0.000 1.059 153 R CA 0.449 56.444 56.100 -0.176 0.000 1.000 153 R CB -0.311 29.911 30.300 -0.129 0.000 0.910 153 R HN 0.251 nan 8.270 nan 0.000 0.455 154 L N 0.881 121.923 121.223 -0.303 0.000 1.990 154 L HA -0.205 4.132 4.340 -0.005 0.000 0.213 154 L C 2.174 178.765 176.870 -0.464 0.000 1.072 154 L CA 1.065 55.645 54.840 -0.433 0.000 0.755 154 L CB -0.526 41.092 42.059 -0.736 0.000 0.889 154 L HN 0.209 nan 8.230 nan 0.000 0.432 155 L N -0.251 120.686 121.223 -0.476 0.000 2.187 155 L HA -0.224 4.112 4.340 -0.005 0.000 0.213 155 L C 2.016 178.790 176.870 -0.159 0.000 1.100 155 L CA 1.814 56.494 54.840 -0.268 0.000 0.765 155 L CB -1.473 40.459 42.059 -0.213 0.000 0.904 155 L HN 0.374 nan 8.230 nan 0.000 0.437 156 N N -1.163 117.421 118.700 -0.195 0.000 2.336 156 N HA -0.095 4.642 4.740 -0.005 0.000 0.177 156 N C 1.121 176.501 175.510 -0.217 0.000 1.018 156 N CA 0.644 53.595 53.050 -0.165 0.000 0.878 156 N CB 0.097 38.497 38.487 -0.145 0.000 0.997 156 N HN 0.247 nan 8.380 nan 0.000 0.433 157 D N 0.006 120.191 120.400 -0.358 0.000 2.234 157 D HA -0.033 4.603 4.640 -0.005 0.000 0.205 157 D C 0.012 175.873 176.300 -0.732 0.000 0.962 157 D CA 1.174 54.823 54.000 -0.585 0.000 0.855 157 D CB 0.005 40.321 40.800 -0.807 0.000 0.951 157 D HN 0.474 nan 8.370 nan 0.000 0.500 158 H N -1.412 117.591 119.070 -0.111 0.000 2.471 158 H HA 0.237 4.789 4.556 -0.006 0.000 0.234 158 H C -1.859 173.453 175.328 -0.027 0.000 1.388 158 H CA -1.312 54.691 56.048 -0.076 0.000 1.198 158 H CB 1.045 30.701 29.762 -0.177 0.000 1.714 158 H HN -0.036 nan 8.280 nan 0.000 0.536 159 P HA -0.163 nan 4.420 nan 0.000 0.219 159 P C 0.738 178.018 177.300 -0.032 0.000 1.146 159 P CA 1.214 64.308 63.100 -0.009 0.000 0.808 159 P CB 0.398 32.080 31.700 -0.031 0.000 0.779 160 D N -2.003 118.379 120.400 -0.029 0.000 2.349 160 D HA 0.018 4.655 4.640 -0.005 0.000 0.215 160 D C 0.266 176.478 176.300 -0.147 0.000 1.016 160 D CA 0.754 54.713 54.000 -0.068 0.000 0.870 160 D CB -0.307 40.472 40.800 -0.034 0.000 0.917 160 D HN 0.135 nan 8.370 nan 0.000 0.524 161 T N 0.083 114.539 114.554 -0.165 0.000 2.799 161 T HA 0.294 4.641 4.350 -0.005 0.000 0.286 161 T C 0.218 174.605 174.700 -0.521 0.000 0.973 161 T CA -0.462 61.409 62.100 -0.382 0.000 1.035 161 T CB 1.858 70.457 68.868 -0.447 0.000 0.932 161 T HN -0.104 nan 8.240 nan 0.000 0.469 162 T N 2.816 116.947 114.554 -0.704 0.000 2.799 162 T HA 0.569 4.916 4.350 -0.005 0.000 0.286 162 T C -0.714 173.627 174.700 -0.599 0.000 0.973 162 T CA -0.705 61.042 62.100 -0.588 0.000 1.035 162 T CB -0.168 68.335 68.868 -0.609 0.000 0.932 162 T HN 0.342 nan 8.240 nan 0.000 0.469 163 F N 4.325 124.112 119.950 -0.272 0.000 2.391 163 F HA 0.441 4.965 4.527 -0.006 0.000 0.359 163 F C 0.255 175.878 175.800 -0.295 0.000 1.122 163 F CA -0.821 57.040 58.000 -0.231 0.000 1.120 163 F CB 1.354 40.249 39.000 -0.175 0.000 1.142 163 F HN 0.284 nan 8.300 nan 0.000 0.483 164 V N 5.876 125.611 119.914 -0.297 0.000 2.368 164 V HA 0.170 4.287 4.120 -0.005 0.000 0.266 164 V C 0.095 176.046 176.094 -0.239 0.000 1.045 164 V CA -0.556 61.503 62.300 -0.401 0.000 0.899 164 V CB 1.116 32.402 31.823 -0.896 0.000 1.006 164 V HN 0.586 nan 8.190 nan 0.000 0.470 165 L N 4.286 125.429 121.223 -0.134 0.000 2.259 165 L HA 0.389 4.726 4.340 -0.005 0.000 0.288 165 L C 0.223 177.047 176.870 -0.076 0.000 1.051 165 L CA -0.419 54.367 54.840 -0.090 0.000 0.824 165 L CB 1.106 43.118 42.059 -0.078 0.000 1.206 165 L HN 0.635 nan 8.230 nan 0.000 0.429 166 D N 4.025 124.399 120.400 -0.043 0.000 2.349 166 D HA -0.042 4.595 4.640 -0.005 0.000 0.266 166 D C 0.603 176.867 176.300 -0.060 0.000 1.293 166 D CA 0.278 54.327 54.000 0.082 0.000 0.926 166 D CB 0.979 41.914 40.800 0.224 0.000 1.090 166 D HN 0.443 nan 8.370 nan 0.000 0.502 167 Q N 2.299 121.947 119.800 -0.254 0.000 2.280 167 Q HA 0.046 4.383 4.340 -0.005 0.000 0.202 167 Q C 1.519 177.263 176.000 -0.427 0.000 0.903 167 Q CA -0.026 55.498 55.803 -0.464 0.000 0.948 167 Q CB 0.338 28.393 28.738 -1.138 0.000 1.058 167 Q HN 0.422 nan 8.270 nan 0.000 0.493 168 S N 0.092 115.560 115.700 -0.387 0.000 2.387 168 S HA -0.155 4.311 4.470 -0.005 0.000 0.230 168 S C 0.672 174.792 174.600 -0.800 0.000 1.035 168 S CA 1.365 59.169 58.200 -0.660 0.000 1.014 168 S CB -0.078 62.464 63.200 -1.096 0.000 0.836 168 S HN 0.512 nan 8.310 nan 0.000 0.466 169 Y N -0.846 119.225 120.300 -0.381 0.000 2.660 169 Y HA 0.409 4.957 4.550 -0.004 0.000 0.254 169 Y C 1.437 177.261 175.900 -0.127 0.000 1.176 169 Y CA -0.536 57.274 58.100 -0.484 0.000 1.195 169 Y CB -0.181 37.924 38.460 -0.592 0.000 1.190 169 Y HN -0.069 nan 8.280 nan 0.000 0.535 170 V N -0.382 119.541 119.914 0.015 0.000 2.527 170 V HA -0.326 3.791 4.120 -0.005 0.000 0.255 170 V C 1.966 178.158 176.094 0.163 0.000 1.081 170 V CA 2.519 64.860 62.300 0.068 0.000 1.092 170 V CB -0.240 31.601 31.823 0.029 0.000 0.673 170 V HN 0.455 nan 8.190 nan 0.000 0.470 171 S N -1.125 114.734 115.700 0.265 0.000 2.528 171 S HA 0.122 4.589 4.470 -0.005 0.000 0.219 171 S C 0.947 175.795 174.600 0.413 0.000 0.985 171 S CA 0.109 58.500 58.200 0.318 0.000 0.914 171 S CB -0.113 63.263 63.200 0.293 0.000 0.776 171 S HN 0.583 nan 8.310 nan 0.000 0.526 172 F N 2.126 122.133 119.950 0.095 0.000 2.757 172 F HA 0.405 4.929 4.527 -0.006 0.000 0.292 172 F C 0.947 176.702 175.800 -0.076 0.000 1.204 172 F CA -0.284 57.733 58.000 0.029 0.000 1.417 172 F CB -0.564 38.460 39.000 0.040 0.000 1.001 172 F HN -0.026 nan 8.300 nan 0.000 0.508 173 T N -2.088 112.540 114.554 0.123 0.000 2.786 173 T HA 0.339 4.686 4.350 -0.005 0.000 0.316 173 T C 0.725 175.446 174.700 0.036 0.000 1.503 173 T CA -0.220 61.902 62.100 0.037 0.000 1.019 173 T CB 1.284 70.164 68.868 0.020 0.000 1.415 173 T HN -0.043 nan 8.240 nan 0.000 0.496 174 T N 0.643 115.204 114.554 0.013 0.000 3.018 174 T HA 0.262 4.609 4.350 -0.005 0.000 0.246 174 T C 0.368 175.076 174.700 0.013 0.000 1.026 174 T CA -0.099 62.010 62.100 0.014 0.000 1.081 174 T CB 0.106 68.976 68.868 0.004 0.000 0.970 174 T HN 0.424 nan 8.240 nan 0.000 0.475 175 E N 3.127 123.330 120.200 0.006 0.000 2.398 175 E HA 0.122 4.469 4.350 -0.005 0.000 0.263 175 E C 0.330 176.936 176.600 0.010 0.000 1.046 175 E CA -0.112 56.290 56.400 0.003 0.000 0.908 175 E CB 0.496 30.192 29.700 -0.006 0.000 0.963 175 E HN 0.630 nan 8.360 nan 0.000 0.431 176 E N 0.230 120.435 120.200 0.009 0.000 2.418 176 E HA 0.243 4.589 4.350 -0.005 0.000 0.261 176 E C 0.170 176.778 176.600 0.014 0.000 1.070 176 E CA -0.521 55.888 56.400 0.015 0.000 0.931 176 E CB 0.500 30.207 29.700 0.011 0.000 0.954 176 E HN 0.203 nan 8.360 nan 0.000 0.439 177 V N -0.885 119.044 119.914 0.025 0.000 3.046 177 V HA 0.545 4.661 4.120 -0.005 0.000 0.316 177 V C 0.146 176.254 176.094 0.024 0.000 1.104 177 V CA -1.389 60.926 62.300 0.026 0.000 1.006 177 V CB 1.105 32.957 31.823 0.048 0.000 1.058 177 V HN 0.801 nan 8.190 nan 0.000 0.440 178 I N 1.390 121.968 120.570 0.014 0.000 2.696 178 I HA 0.642 4.809 4.170 -0.005 0.000 0.284 178 I C 0.346 176.504 176.117 0.068 0.000 1.129 178 I CA -0.001 61.310 61.300 0.020 0.000 1.410 178 I CB 0.565 38.560 38.000 -0.009 0.000 1.399 178 I HN 0.999 nan 8.210 nan 0.000 0.579 179 R N 3.705 124.256 120.500 0.084 0.000 3.018 179 R HA 0.616 4.953 4.340 -0.005 0.000 0.243 179 R C -2.537 173.848 176.300 0.141 0.000 1.315 179 R CA -1.901 54.285 56.100 0.145 0.000 1.039 179 R CB -0.644 29.720 30.300 0.106 0.000 1.315 179 R HN 0.313 nan 8.270 nan 0.000 0.492 180 P HA -0.042 nan 4.420 nan 0.000 0.218 180 P C 1.013 178.354 177.300 0.068 0.000 1.149 180 P CA 2.064 65.235 63.100 0.119 0.000 0.817 180 P CB -0.075 31.652 31.700 0.046 0.000 0.785 181 A N -0.467 122.380 122.820 0.046 0.000 2.209 181 A HA -0.124 4.193 4.320 -0.005 0.000 0.212 181 A C 1.631 179.229 177.584 0.023 0.000 1.158 181 A CA 1.095 53.149 52.037 0.029 0.000 0.742 181 A CB -1.068 17.943 19.000 0.019 0.000 0.790 181 A HN 0.082 nan 8.150 nan 0.000 0.472 182 D N 0.021 120.437 120.400 0.028 0.000 2.378 182 D HA -0.013 4.624 4.640 -0.005 0.000 0.227 182 D C 1.439 177.741 176.300 0.003 0.000 1.012 182 D CA 0.460 54.466 54.000 0.010 0.000 0.905 182 D CB -0.016 40.788 40.800 0.006 0.000 0.895 182 D HN 0.513 nan 8.370 nan 0.000 0.532 183 I N 0.654 121.233 120.570 0.015 0.000 3.111 183 I HA -0.116 4.051 4.170 -0.005 0.000 0.272 183 I C 0.400 176.520 176.117 0.005 0.000 1.268 183 I CA 0.584 61.889 61.300 0.008 0.000 1.467 183 I CB -0.066 37.949 38.000 0.025 0.000 1.087 183 I HN -0.202 nan 8.210 nan 0.000 0.467 184 K N 1.486 121.889 120.400 0.006 0.000 2.276 184 K HA 0.388 4.705 4.320 -0.005 0.000 0.285 184 K C 0.881 177.479 176.600 -0.003 0.000 1.062 184 K CA 0.288 56.578 56.287 0.005 0.000 0.918 184 K CB 0.815 33.319 32.500 0.006 0.000 1.055 184 K HN 0.240 nan 8.250 nan 0.000 0.477 185 G N 2.757 111.556 108.800 -0.002 0.000 2.160 185 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.244 185 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.244 185 G C -0.219 174.673 174.900 -0.015 0.000 1.022 185 G CA -0.057 45.039 45.100 -0.008 0.000 0.741 185 G HN 0.603 nan 8.290 nan 0.000 0.508 186 R N -2.076 118.416 120.500 -0.013 0.000 2.817 186 R HA 0.771 5.107 4.340 -0.005 0.000 0.268 186 R C 0.360 176.651 176.300 -0.016 0.000 1.027 186 R CA -0.798 55.289 56.100 -0.022 0.000 0.928 186 R CB 1.241 31.522 30.300 -0.032 0.000 1.228 186 R HN 0.023 nan 8.270 nan 0.000 0.469 187 K N -0.160 120.224 120.400 -0.026 0.000 2.603 187 K HA 0.088 4.405 4.320 -0.005 0.000 0.216 187 K C 0.061 176.619 176.600 -0.071 0.000 1.562 187 K CA 0.234 56.508 56.287 -0.022 0.000 1.012 187 K CB 0.541 33.043 32.500 0.003 0.000 1.280 187 K HN 0.547 nan 8.250 nan 0.000 0.620 188 N N 0.874 119.531 118.700 -0.073 0.000 2.251 188 N HA 0.069 4.806 4.740 -0.005 0.000 0.217 188 N C -0.423 175.039 175.510 -0.081 0.000 1.124 188 N CA -0.171 52.819 53.050 -0.100 0.000 0.843 188 N CB 0.425 38.893 38.487 -0.032 0.000 1.024 188 N HN 0.133 nan 8.380 nan 0.000 0.501 189 L N 0.972 122.129 121.223 -0.110 0.000 2.305 189 L HA 0.542 4.879 4.340 -0.005 0.000 0.284 189 L C -1.016 175.739 176.870 -0.191 0.000 1.013 189 L CA -0.580 54.198 54.840 -0.103 0.000 0.819 189 L CB 1.625 43.647 42.059 -0.061 0.000 1.227 189 L HN -0.199 nan 8.230 nan 0.000 0.417 193 Y N 1.689 121.701 120.300 -0.479 0.000 2.432 193 Y HA 0.765 5.313 4.550 -0.004 0.000 0.322 193 Y C 0.805 176.429 175.900 -0.460 0.000 1.246 193 Y CA 0.035 57.759 58.100 -0.625 0.000 1.268 193 Y CB 2.033 39.757 38.460 -1.225 0.000 1.276 193 Y HN 0.650 nan 8.280 nan 0.000 0.499 194 S N 0.431 116.008 115.700 -0.205 0.000 2.548 194 S HA 0.484 4.951 4.470 -0.005 0.000 0.286 194 S C -0.576 173.976 174.600 -0.080 0.000 1.098 194 S CA -0.551 57.615 58.200 -0.056 0.000 0.930 194 S CB 0.535 63.769 63.200 0.057 0.000 1.070 194 S HN 0.551 nan 8.310 nan 0.000 0.480 195 F N 1.432 121.517 119.950 0.225 0.000 2.717 195 F HA 0.188 4.711 4.527 -0.006 0.000 0.297 195 F C 2.412 178.350 175.800 0.230 0.000 1.113 195 F CA 0.063 58.277 58.000 0.357 0.000 1.319 195 F CB 0.100 39.273 39.000 0.289 0.000 1.097 195 F HN 0.552 nan 8.300 nan 0.000 0.595 196 S N -0.494 115.315 115.700 0.182 0.000 2.356 196 S HA -0.182 4.285 4.470 -0.005 0.000 0.223 196 S C 1.682 176.218 174.600 -0.107 0.000 1.032 196 S CA 1.520 59.685 58.200 -0.058 0.000 1.005 196 S CB -0.548 62.444 63.200 -0.347 0.000 0.867 196 S HN 0.446 nan 8.310 nan 0.000 0.449 197 H N 1.397 120.524 119.070 0.095 0.000 2.287 197 H HA 0.286 4.838 4.556 -0.006 0.000 0.309 197 H C 2.711 178.276 175.328 0.394 0.000 1.059 197 H CA 1.103 57.262 56.048 0.187 0.000 1.357 197 H CB -0.857 28.830 29.762 -0.125 0.000 1.409 197 H HN 0.467 nan 8.280 nan 0.000 0.515 198 A N 0.997 124.008 122.820 0.319 0.000 1.972 198 A HA -0.174 4.143 4.320 -0.005 0.000 0.219 198 A C 1.231 178.801 177.584 -0.023 0.000 1.169 198 A CA 1.523 53.621 52.037 0.102 0.000 0.635 198 A CB -0.676 18.052 19.000 -0.454 0.000 0.810 198 A HN 0.426 nan 8.150 nan 0.000 0.446 199 Y N -1.902 118.644 120.300 0.411 0.000 2.500 199 Y HA 0.434 4.981 4.550 -0.005 0.000 0.246 199 Y C 1.593 177.645 175.900 0.254 0.000 1.146 199 Y CA -0.389 57.926 58.100 0.358 0.000 1.230 199 Y CB -0.046 38.575 38.460 0.269 0.000 1.214 199 Y HN 0.379 nan 8.280 nan 0.000 0.526 200 G N 1.949 110.927 108.800 0.296 0.000 2.147 200 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.244 200 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.244 200 G C 0.290 175.258 174.900 0.114 0.000 1.005 200 G CA 0.454 45.641 45.100 0.145 0.000 0.713 200 G HN 0.585 nan 8.290 nan 0.000 0.515 201 I N -2.813 117.846 120.570 0.149 0.000 3.064 201 I HA 0.361 4.528 4.170 -0.005 0.000 0.340 201 I C -0.688 175.471 176.117 0.070 0.000 1.405 201 I CA -2.019 59.344 61.300 0.104 0.000 0.912 201 I CB 0.797 38.868 38.000 0.119 0.000 1.993 201 I HN -0.091 nan 8.210 nan 0.000 0.547 202 P HA -0.148 nan 4.420 nan 0.000 0.218 202 P C 1.569 178.878 177.300 0.015 0.000 1.146 202 P CA 1.824 64.915 63.100 -0.016 0.000 0.813 202 P CB 0.129 31.805 31.700 -0.040 0.000 0.778 203 G N -0.487 108.325 108.800 0.019 0.000 2.572 203 G HA2 -0.110 3.847 3.960 -0.005 0.000 0.216 203 G HA3 -0.110 3.847 3.960 -0.005 0.000 0.216 203 G C 1.388 176.300 174.900 0.019 0.000 1.133 203 G CA 0.050 45.160 45.100 0.017 0.000 0.791 203 G HN 0.141 nan 8.290 nan 0.000 0.538 204 L N -0.019 121.220 121.223 0.026 0.000 2.240 204 L HA 0.226 4.563 4.340 -0.005 0.000 0.211 204 L C 0.946 177.837 176.870 0.035 0.000 1.106 204 L CA 0.301 55.154 54.840 0.020 0.000 0.793 204 L CB -0.527 41.538 42.059 0.009 0.000 0.927 204 L HN 0.244 nan 8.230 nan 0.000 0.446 205 R N 0.551 121.086 120.500 0.057 0.000 2.994 205 R HA -0.174 4.163 4.340 -0.005 0.000 0.267 205 R C -0.834 175.525 176.300 0.097 0.000 0.914 205 R CA 0.526 56.672 56.100 0.076 0.000 0.668 205 R CB -3.053 27.285 30.300 0.062 0.000 1.524 205 R HN 0.395 nan 8.270 nan 0.000 0.478 206 I N -1.788 118.871 120.570 0.148 0.000 2.619 206 I HA 0.873 5.040 4.170 -0.005 0.000 0.292 206 I C 0.789 177.144 176.117 0.397 0.000 1.100 206 I CA -0.806 60.620 61.300 0.211 0.000 1.043 206 I CB 2.856 40.921 38.000 0.109 0.000 1.239 206 I HN 0.287 nan 8.210 nan 0.000 0.420 207 G N 3.055 112.079 108.800 0.374 0.000 2.706 207 G HA2 0.799 4.756 3.960 -0.005 0.000 0.307 207 G HA3 0.799 4.756 3.960 -0.005 0.000 0.307 207 G C -2.010 173.160 174.900 0.449 0.000 1.307 207 G CA -0.680 44.652 45.100 0.386 0.000 0.790 207 G HN 0.815 nan 8.290 nan 0.000 0.503 208 Y N -2.128 118.302 120.300 0.216 0.000 2.624 208 Y HA 0.766 5.314 4.550 -0.003 0.000 0.334 208 Y C -1.318 174.692 175.900 0.184 0.000 1.155 208 Y CA -1.586 56.627 58.100 0.188 0.000 1.046 208 Y CB 1.006 39.585 38.460 0.199 0.000 1.316 208 Y HN 0.521 nan 8.280 nan 0.000 0.457 209 I N 2.804 123.578 120.570 0.341 0.000 2.377 209 I HA 0.566 4.733 4.170 -0.005 0.000 0.293 209 I C -0.874 175.442 176.117 0.332 0.000 0.987 209 I CA -1.261 60.198 61.300 0.264 0.000 1.185 209 I CB 1.848 39.989 38.000 0.235 0.000 1.341 209 I HN 0.478 nan 8.210 nan 0.000 0.455 210 V N 5.370 125.460 119.914 0.294 0.000 2.459 210 V HA 0.880 4.997 4.120 -0.005 0.000 0.295 210 V C 0.002 176.185 176.094 0.147 0.000 1.029 210 V CA -0.409 62.034 62.300 0.238 0.000 0.874 210 V CB 1.287 33.267 31.823 0.260 0.000 0.985 210 V HN 0.875 nan 8.190 nan 0.000 0.438 211 A N 3.133 126.033 122.820 0.134 0.000 2.589 211 A HA 0.803 5.120 4.320 -0.005 0.000 0.296 211 A C -0.158 177.494 177.584 0.112 0.000 1.062 211 A CA -0.062 52.030 52.037 0.091 0.000 0.686 211 A CB 0.778 19.890 19.000 0.188 0.000 1.282 211 A HN 1.157 nan 8.150 nan 0.000 0.404 212 N N 0.501 119.247 118.700 0.076 0.000 2.307 212 N HA 0.236 4.973 4.740 -0.005 0.000 0.230 212 N C 0.913 176.516 175.510 0.155 0.000 1.297 212 N CA 0.876 53.981 53.050 0.092 0.000 0.884 212 N CB -0.020 38.506 38.487 0.066 0.000 1.115 212 N HN 1.028 nan 8.380 nan 0.000 0.436 213 K N -1.517 118.958 120.400 0.125 0.000 2.361 213 K HA 0.006 4.323 4.320 -0.005 0.000 0.196 213 K C -0.104 176.578 176.600 0.137 0.000 1.039 213 K CA 1.019 57.382 56.287 0.127 0.000 1.001 213 K CB 0.304 32.853 32.500 0.083 0.000 0.795 213 K HN 0.520 nan 8.250 nan 0.000 0.495 214 D N 0.896 121.386 120.400 0.149 0.000 2.183 214 D HA -0.048 4.589 4.640 -0.005 0.000 0.203 214 D C 0.588 177.021 176.300 0.222 0.000 0.969 214 D CA 0.520 54.610 54.000 0.150 0.000 0.842 214 D CB -0.149 40.731 40.800 0.133 0.000 0.957 214 D HN 0.163 nan 8.370 nan 0.000 0.484 218 R N 0.801 121.251 120.500 -0.082 0.000 2.092 218 R HA 0.069 4.406 4.340 -0.005 0.000 0.231 218 R C 1.654 177.870 176.300 -0.140 0.000 1.119 218 R CA 1.906 57.883 56.100 -0.206 0.000 0.970 218 R CB -0.266 29.782 30.300 -0.420 0.000 0.864 218 R HN 0.103 nan 8.270 nan 0.000 0.440 219 V N 0.378 120.241 119.914 -0.086 0.000 2.307 219 V HA -0.191 3.926 4.120 -0.005 0.000 0.245 219 V C 2.306 178.464 176.094 0.107 0.000 1.045 219 V CA 1.878 64.210 62.300 0.052 0.000 1.024 219 V CB -0.893 31.003 31.823 0.121 0.000 0.651 219 V HN 0.496 nan 8.190 nan 0.000 0.449 220 A N 0.310 123.161 122.820 0.052 0.000 1.986 220 A HA -0.174 4.143 4.320 -0.005 0.000 0.220 220 A C 2.358 179.916 177.584 -0.043 0.000 1.171 220 A CA 2.020 54.071 52.037 0.023 0.000 0.640 220 A CB -0.800 18.205 19.000 0.008 0.000 0.811 220 A HN 0.637 nan 8.150 nan 0.000 0.451 221 A N -1.950 120.791 122.820 -0.131 0.000 2.186 221 A HA 0.059 4.376 4.320 -0.005 0.000 0.219 221 A C 1.351 178.599 177.584 -0.560 0.000 1.159 221 A CA 1.253 53.068 52.037 -0.371 0.000 0.680 221 A CB -0.632 18.049 19.000 -0.531 0.000 0.787 221 A HN 0.530 nan 8.150 nan 0.000 0.467 222 F N -0.470 119.447 119.950 -0.054 0.000 2.688 222 F HA 0.206 4.732 4.527 -0.003 0.000 0.310 222 F C 0.782 176.573 175.800 -0.014 0.000 1.098 222 F CA -0.327 57.651 58.000 -0.036 0.000 1.228 222 F CB 0.216 39.187 39.000 -0.048 0.000 1.042 222 F HN -0.114 nan 8.300 nan 0.000 0.557 223 S N 0.988 116.742 115.700 0.089 0.000 2.549 223 S HA 0.283 4.750 4.470 -0.005 0.000 0.283 223 S C 0.543 175.150 174.600 0.011 0.000 1.320 223 S CA -0.234 57.999 58.200 0.055 0.000 1.058 223 S CB 0.487 63.700 63.200 0.021 0.000 0.882 223 S HN 0.352 nan 8.310 nan 0.000 0.498 224 T N 0.474 115.039 114.554 0.018 0.000 2.888 224 T HA 0.649 4.996 4.350 -0.005 0.000 0.284 224 T C -3.069 171.582 174.700 -0.082 0.000 1.017 224 T CA -2.372 59.718 62.100 -0.017 0.000 1.022 224 T CB 1.098 69.992 68.868 0.044 0.000 1.013 224 T HN 0.262 nan 8.240 nan 0.000 0.465 225 P HA 0.168 nan 4.420 nan 0.000 0.275 225 P C 0.043 177.205 177.300 -0.229 0.000 1.228 225 P CA -0.046 62.741 63.100 -0.521 0.000 0.786 225 P CB 0.042 31.045 31.700 -1.161 0.000 0.927 226 W N 0.028 121.379 121.300 0.084 0.000 4.435 226 W HA -0.211 4.447 4.660 -0.002 0.000 0.351 226 W C 0.840 177.410 176.519 0.085 0.000 1.319 226 W CA 0.279 57.690 57.345 0.110 0.000 0.791 226 W CB -2.647 26.920 29.460 0.179 0.000 2.419 226 W HN 0.533 nan 8.180 nan 0.000 1.406 227 A N -0.537 122.405 122.820 0.203 0.000 2.067 227 A HA 0.231 4.548 4.320 -0.005 0.000 0.217 227 A C 0.933 178.599 177.584 0.137 0.000 1.156 227 A CA 1.340 53.469 52.037 0.153 0.000 0.683 227 A CB 0.132 19.196 19.000 0.108 0.000 0.808 227 A HN 0.090 nan 8.150 nan 0.000 0.455 228 V N 2.153 122.152 119.914 0.141 0.000 2.347 228 V HA 0.216 4.333 4.120 -0.005 0.000 0.280 228 V C -0.222 175.938 176.094 0.110 0.000 1.021 228 V CA -0.876 61.491 62.300 0.112 0.000 0.847 228 V CB 0.687 32.569 31.823 0.099 0.000 0.990 228 V HN 0.681 nan 8.190 nan 0.000 0.444 229 N N 4.298 123.044 118.700 0.076 0.000 2.453 229 N HA 0.282 5.019 4.740 -0.005 0.000 0.253 229 N C 1.121 176.651 175.510 0.032 0.000 1.252 229 N CA 0.297 53.376 53.050 0.048 0.000 0.917 229 N CB 1.162 39.660 38.487 0.019 0.000 1.117 229 N HN 0.618 nan 8.380 nan 0.000 0.442 230 A N 1.949 124.779 122.820 0.017 0.000 1.933 230 A HA -0.121 4.195 4.320 -0.005 0.000 0.218 230 A C 2.047 179.628 177.584 -0.004 0.000 1.175 230 A CA 1.037 53.084 52.037 0.015 0.000 0.628 230 A CB -0.924 18.080 19.000 0.006 0.000 0.814 230 A HN 0.746 nan 8.150 nan 0.000 0.444 231 L N -0.904 120.307 121.223 -0.021 0.000 2.017 231 L HA -0.192 4.145 4.340 -0.005 0.000 0.208 231 L C 3.141 179.989 176.870 -0.036 0.000 1.073 231 L CA 1.051 55.873 54.840 -0.031 0.000 0.745 231 L CB -0.546 41.490 42.059 -0.038 0.000 0.894 231 L HN 0.439 nan 8.230 nan 0.000 0.432 232 A N 0.309 123.107 122.820 -0.036 0.000 1.892 232 A HA -0.236 4.081 4.320 -0.005 0.000 0.218 232 A C 2.197 179.714 177.584 -0.112 0.000 1.188 232 A CA 1.860 53.857 52.037 -0.067 0.000 0.631 232 A CB -0.761 18.219 19.000 -0.033 0.000 0.822 232 A HN 0.376 nan 8.150 nan 0.000 0.447 233 I N -0.999 119.535 120.570 -0.059 0.000 2.179 233 I HA -0.233 3.934 4.170 -0.005 0.000 0.242 233 I C 2.566 178.656 176.117 -0.045 0.000 1.088 233 I CA 1.753 63.019 61.300 -0.058 0.000 1.357 233 I CB -0.316 37.684 38.000 0.000 0.000 1.051 233 I HN 0.393 nan 8.210 nan 0.000 0.409 234 E N 1.384 121.583 120.200 -0.002 0.000 2.097 234 E HA -0.244 4.102 4.350 -0.005 0.000 0.196 234 E C 2.080 178.729 176.600 0.082 0.000 1.000 234 E CA 1.876 58.310 56.400 0.057 0.000 0.804 234 E CB -0.189 29.534 29.700 0.038 0.000 0.740 234 E HN 0.444 nan 8.360 nan 0.000 0.454 235 A N 0.619 123.435 122.820 -0.006 0.000 1.873 235 A HA -0.007 4.310 4.320 -0.005 0.000 0.215 235 A C 2.455 179.951 177.584 -0.146 0.000 1.186 235 A CA 2.051 54.066 52.037 -0.037 0.000 0.616 235 A CB -1.055 17.891 19.000 -0.090 0.000 0.823 235 A HN 0.388 nan 8.150 nan 0.000 0.442 236 A N -0.177 122.453 122.820 -0.316 0.000 1.940 236 A HA -0.183 4.134 4.320 -0.005 0.000 0.219 236 A C 2.100 179.555 177.584 -0.215 0.000 1.176 236 A CA 1.923 53.644 52.037 -0.526 0.000 0.631 236 A CB -0.433 18.106 19.000 -0.769 0.000 0.814 236 A HN 0.549 nan 8.150 nan 0.000 0.446 237 K N -1.776 118.575 120.400 -0.082 0.000 2.148 237 K HA -0.065 4.252 4.320 -0.005 0.000 0.204 237 K C 1.714 178.337 176.600 0.039 0.000 1.050 237 K CA 1.422 57.706 56.287 -0.006 0.000 0.942 237 K CB -0.269 32.257 32.500 0.044 0.000 0.724 237 K HN 0.545 nan 8.250 nan 0.000 0.446 238 F N 1.363 121.279 119.950 -0.056 0.000 2.163 238 F HA -0.097 4.427 4.527 -0.006 0.000 0.297 238 F C 1.813 177.678 175.800 0.109 0.000 1.094 238 F CA 1.138 59.137 58.000 -0.002 0.000 1.290 238 F CB 0.001 38.931 39.000 -0.116 0.000 1.017 238 F HN -0.131 nan 8.300 nan 0.000 0.483 239 I N 0.137 120.661 120.570 -0.077 0.000 2.423 239 I HA -0.322 3.845 4.170 -0.005 0.000 0.254 239 I C 2.071 178.138 176.117 -0.083 0.000 1.151 239 I CA 1.107 62.199 61.300 -0.347 0.000 1.421 239 I CB -0.340 37.220 38.000 -0.733 0.000 1.079 239 I HN 0.234 nan 8.210 nan 0.000 0.431 240 L N -0.011 121.166 121.223 -0.077 0.000 2.209 240 L HA -0.050 4.287 4.340 -0.005 0.000 0.207 240 L C 2.609 179.407 176.870 -0.120 0.000 1.094 240 L CA 0.657 55.466 54.840 -0.052 0.000 0.790 240 L CB -0.439 41.598 42.059 -0.037 0.000 0.932 240 L HN 0.270 nan 8.230 nan 0.000 0.447 241 I N -2.284 118.145 120.570 -0.235 0.000 3.564 241 I HA -0.052 4.115 4.170 -0.005 0.000 0.294 241 I C 0.999 176.633 176.117 -0.805 0.000 1.289 241 I CA 0.867 61.888 61.300 -0.464 0.000 1.325 241 I CB -0.890 36.799 38.000 -0.518 0.000 1.039 241 I HN 0.306 nan 8.210 nan 0.000 0.474 242 H N -0.796 118.173 119.070 -0.168 0.000 2.712 242 H HA 0.251 4.804 4.556 -0.005 0.000 0.226 242 H C -2.098 173.256 175.328 0.043 0.000 1.422 242 H CA -1.345 54.621 56.048 -0.137 0.000 1.270 242 H CB 0.593 30.163 29.762 -0.320 0.000 1.891 242 H HN 0.288 nan 8.280 nan 0.000 0.518 243 P HA -0.231 nan 4.420 nan 0.000 0.216 243 P C 1.767 179.159 177.300 0.153 0.000 1.167 243 P CA 2.291 65.475 63.100 0.141 0.000 0.914 243 P CB 0.220 31.962 31.700 0.070 0.000 0.793 244 A N -0.490 122.376 122.820 0.076 0.000 1.978 244 A HA -0.286 4.031 4.320 -0.005 0.000 0.220 244 A C 2.354 179.940 177.584 0.004 0.000 1.170 244 A CA 2.017 54.080 52.037 0.043 0.000 0.636 244 A CB -1.427 17.581 19.000 0.013 0.000 0.810 244 A HN 0.311 nan 8.150 nan 0.000 0.448 245 Q N -1.861 117.894 119.800 -0.075 0.000 2.230 245 Q HA -0.033 4.304 4.340 -0.005 0.000 0.202 245 Q C -0.062 175.672 176.000 -0.443 0.000 0.963 245 Q CA 0.909 56.521 55.803 -0.318 0.000 0.866 245 Q CB -0.006 28.415 28.738 -0.529 0.000 0.931 245 Q HN 0.612 nan 8.270 nan 0.000 0.452 246 F N 0.411 120.473 119.950 0.186 0.000 2.923 246 F HA 0.321 4.846 4.527 -0.005 0.000 0.314 246 F C -0.380 175.615 175.800 0.326 0.000 1.196 246 F CA -0.400 57.782 58.000 0.303 0.000 1.320 246 F CB 0.933 40.124 39.000 0.319 0.000 0.953 246 F HN -0.252 nan 8.300 nan 0.000 0.505 247 T N 2.493 117.219 114.554 0.287 0.000 2.729 247 T HA 0.292 4.639 4.350 -0.005 0.000 0.296 247 T C 0.151 174.921 174.700 0.117 0.000 0.928 247 T CA -0.270 61.949 62.100 0.198 0.000 1.045 247 T CB 0.613 69.549 68.868 0.113 0.000 0.902 247 T HN 0.172 nan 8.240 nan 0.000 0.500 248 L N 7.260 128.497 121.223 0.023 0.000 2.462 248 L HA 0.217 4.554 4.340 -0.005 0.000 0.272 248 L C -1.323 175.385 176.870 -0.269 0.000 1.166 248 L CA -1.564 53.104 54.840 -0.288 0.000 0.880 248 L CB 0.786 42.565 42.059 -0.466 0.000 1.142 248 L HN 0.433 nan 8.230 nan 0.000 0.473 249 P HA -0.018 nan 4.420 nan 0.000 0.237 249 P C 0.643 177.818 177.300 -0.209 0.000 1.788 249 P CA -0.142 62.837 63.100 -0.202 0.000 1.061 249 P CB 0.453 32.067 31.700 -0.143 0.000 1.967 250 I N 2.628 123.115 120.570 -0.138 0.000 2.233 250 I HA -0.171 3.996 4.170 -0.005 0.000 0.243 250 I C 2.183 178.307 176.117 0.013 0.000 1.093 250 I CA 1.236 62.504 61.300 -0.054 0.000 1.380 250 I CB -0.406 37.572 38.000 -0.038 0.000 1.067 250 I HN -0.021 nan 8.210 nan 0.000 0.413 251 R N 0.980 121.481 120.500 0.002 0.000 2.136 251 R HA -0.264 4.073 4.340 -0.005 0.000 0.242 251 R C 2.273 178.599 176.300 0.044 0.000 1.131 251 R CA 2.008 58.118 56.100 0.017 0.000 0.937 251 R CB -1.322 28.985 30.300 0.012 0.000 0.863 251 R HN 0.351 nan 8.270 nan 0.000 0.435 252 K N -0.173 120.254 120.400 0.045 0.000 2.209 252 K HA -0.154 4.163 4.320 -0.005 0.000 0.204 252 K C 1.808 178.504 176.600 0.160 0.000 1.048 252 K CA 1.051 57.382 56.287 0.075 0.000 0.940 252 K CB -0.392 32.136 32.500 0.047 0.000 0.729 252 K HN 0.204 nan 8.250 nan 0.000 0.451 253 W N 2.206 123.450 121.300 -0.094 0.000 2.441 253 W HA -0.056 4.601 4.660 -0.006 0.000 0.302 253 W C 1.871 178.386 176.519 -0.006 0.000 1.191 253 W CA 1.867 59.162 57.345 -0.082 0.000 1.327 253 W CB -0.634 28.668 29.460 -0.262 0.000 1.128 253 W HN 0.418 nan 8.180 nan 0.000 0.522 254 Q N -0.177 119.670 119.800 0.078 0.000 2.079 254 Q HA -0.183 4.154 4.340 -0.005 0.000 0.200 254 Q C 2.252 178.282 176.000 0.049 0.000 0.974 254 Q CA 1.408 57.194 55.803 -0.027 0.000 0.840 254 Q CB -1.058 27.639 28.738 -0.068 0.000 0.898 254 Q HN 0.266 nan 8.270 nan 0.000 0.430 255 R N 0.849 121.391 120.500 0.071 0.000 2.117 255 R HA -0.160 4.177 4.340 -0.005 0.000 0.243 255 R C 1.695 178.062 176.300 0.112 0.000 1.143 255 R CA 1.704 57.848 56.100 0.074 0.000 0.968 255 R CB -0.062 30.278 30.300 0.066 0.000 0.863 255 R HN 0.301 nan 8.270 nan 0.000 0.444 256 N N -0.623 118.175 118.700 0.164 0.000 2.270 256 N HA -0.133 4.604 4.740 -0.005 0.000 0.181 256 N C 1.694 177.361 175.510 0.261 0.000 1.016 256 N CA 1.766 54.941 53.050 0.208 0.000 0.870 256 N CB -0.383 38.261 38.487 0.261 0.000 0.979 256 N HN 0.334 nan 8.380 nan 0.000 0.431 257 T N -0.466 114.235 114.554 0.245 0.000 2.812 257 T HA -0.026 4.321 4.350 -0.005 0.000 0.264 257 T C 2.017 176.832 174.700 0.192 0.000 1.042 257 T CA 1.019 63.311 62.100 0.320 0.000 1.140 257 T CB -0.480 68.537 68.868 0.250 0.000 0.870 257 T HN -0.107 nan 8.240 nan 0.000 0.445 258 V N 2.284 122.252 119.914 0.090 0.000 2.278 258 V HA -0.223 3.894 4.120 -0.005 0.000 0.251 258 V C 2.530 178.653 176.094 0.048 0.000 1.062 258 V CA 2.554 64.869 62.300 0.026 0.000 1.038 258 V CB -0.772 31.062 31.823 0.019 0.000 0.646 258 V HN 0.551 nan 8.190 nan 0.000 0.447 259 D N -1.052 119.416 120.400 0.113 0.000 2.183 259 D HA -0.115 4.522 4.640 -0.005 0.000 0.203 259 D C 1.757 178.183 176.300 0.209 0.000 0.969 259 D CA 0.806 54.883 54.000 0.129 0.000 0.842 259 D CB -0.294 40.588 40.800 0.136 0.000 0.957 259 D HN 0.462 nan 8.370 nan 0.000 0.484 260 F N 1.750 121.752 119.950 0.087 0.000 2.259 260 F HA 0.000 4.524 4.527 -0.005 0.000 0.298 260 F C 1.865 177.700 175.800 0.059 0.000 1.088 260 F CA 0.633 58.715 58.000 0.137 0.000 1.358 260 F CB -0.265 38.889 39.000 0.257 0.000 1.040 260 F HN -0.057 nan 8.300 nan 0.000 0.505 261 I N -1.521 118.949 120.570 -0.167 0.000 2.400 261 I HA -0.095 4.072 4.170 -0.005 0.000 0.248 261 I C 2.373 178.352 176.117 -0.231 0.000 1.109 261 I CA 1.519 62.559 61.300 -0.433 0.000 1.425 261 I CB -1.895 35.706 38.000 -0.664 0.000 1.094 261 I HN 0.176 nan 8.210 nan 0.000 0.425 262 T N 1.031 115.514 114.554 -0.118 0.000 2.665 262 T HA -0.182 4.165 4.350 -0.005 0.000 0.268 262 T C 2.108 176.783 174.700 -0.042 0.000 1.035 262 T CA 1.667 63.724 62.100 -0.070 0.000 1.151 262 T CB -0.775 68.074 68.868 -0.031 0.000 0.862 262 T HN 0.448 nan 8.240 nan 0.000 0.438 263 A N 0.604 123.429 122.820 0.009 0.000 2.125 263 A HA 0.186 4.503 4.320 -0.005 0.000 0.219 263 A C 2.226 179.813 177.584 0.005 0.000 1.156 263 A CA 1.096 53.160 52.037 0.045 0.000 0.671 263 A CB -0.628 18.456 19.000 0.140 0.000 0.794 263 A HN 0.485 nan 8.150 nan 0.000 0.459 264 L N -0.541 120.633 121.223 -0.082 0.000 2.253 264 L HA 0.085 4.422 4.340 -0.005 0.000 0.205 264 L C 1.878 178.686 176.870 -0.104 0.000 1.078 264 L CA 1.054 55.823 54.840 -0.118 0.000 0.805 264 L CB -1.024 40.880 42.059 -0.258 0.000 0.963 264 L HN 0.270 nan 8.230 nan 0.000 0.459 265 N N 0.220 118.848 118.700 -0.120 0.000 2.166 265 N HA -0.138 4.599 4.740 -0.005 0.000 0.186 265 N C 1.772 177.243 175.510 -0.065 0.000 1.019 265 N CA 0.931 53.922 53.050 -0.098 0.000 0.856 265 N CB -0.092 38.331 38.487 -0.107 0.000 0.993 265 N HN 0.333 nan 8.380 nan 0.000 0.426 266 R N -0.077 120.392 120.500 -0.052 0.000 2.189 266 R HA 0.019 4.356 4.340 -0.005 0.000 0.218 266 R C 0.525 176.807 176.300 -0.031 0.000 1.074 266 R CA -0.003 56.076 56.100 -0.035 0.000 0.991 266 R CB -0.252 30.035 30.300 -0.023 0.000 0.883 266 R HN 0.106 nan 8.270 nan 0.000 0.457 267 L N 1.302 122.504 121.223 -0.036 0.000 2.474 267 L HA 0.014 4.351 4.340 -0.005 0.000 0.259 267 L C -0.285 176.563 176.870 -0.037 0.000 1.232 267 L CA 0.913 55.732 54.840 -0.035 0.000 0.821 267 L CB 0.518 42.553 42.059 -0.040 0.000 1.108 267 L HN -0.062 nan 8.230 nan 0.000 0.495 268 D N 0.695 121.074 120.400 -0.035 0.000 2.502 268 D HA 0.547 5.184 4.640 -0.005 0.000 0.249 268 D C 0.421 176.700 176.300 -0.034 0.000 1.092 268 D CA 0.646 54.626 54.000 -0.033 0.000 0.839 268 D CB 1.590 42.373 40.800 -0.027 0.000 1.264 268 D HN 0.732 nan 8.370 nan 0.000 0.511 269 G N 0.622 109.400 108.800 -0.036 0.000 2.130 269 G HA2 -0.129 3.827 3.960 -0.005 0.000 0.216 269 G HA3 -0.129 3.827 3.960 -0.005 0.000 0.216 269 G C -0.311 174.563 174.900 -0.042 0.000 0.999 269 G CA 0.025 45.103 45.100 -0.037 0.000 0.686 269 G HN 0.552 nan 8.290 nan 0.000 0.515 270 V N 0.920 120.807 119.914 -0.045 0.000 2.752 270 V HA 0.653 4.770 4.120 -0.005 0.000 0.302 270 V C -0.764 175.299 176.094 -0.052 0.000 1.133 270 V CA -0.226 62.047 62.300 -0.045 0.000 0.919 270 V CB 1.874 33.676 31.823 -0.035 0.000 1.026 270 V HN 0.579 nan 8.190 nan 0.000 0.429 271 E N 5.045 125.212 120.200 -0.054 0.000 2.288 271 E HA 0.751 5.098 4.350 -0.005 0.000 0.268 271 E C -1.705 174.869 176.600 -0.043 0.000 0.885 271 E CA -0.939 55.426 56.400 -0.057 0.000 0.767 271 E CB 2.841 32.510 29.700 -0.052 0.000 1.220 271 E HN 0.282 nan 8.360 nan 0.000 0.427 272 V N 2.811 122.678 119.914 -0.077 0.000 2.334 272 V HA 0.066 4.183 4.120 -0.005 0.000 0.281 272 V C -0.153 175.912 176.094 -0.048 0.000 1.016 272 V CA -0.750 61.499 62.300 -0.086 0.000 0.832 272 V CB 0.897 32.547 31.823 -0.289 0.000 0.999 272 V HN 0.698 nan 8.190 nan 0.000 0.439 273 H N 7.559 126.615 119.070 -0.023 0.000 3.184 273 H HA 0.088 4.641 4.556 -0.005 0.000 0.274 273 H C -2.192 173.106 175.328 -0.050 0.000 0.962 273 H CA -1.242 54.803 56.048 -0.006 0.000 1.441 273 H CB 0.887 30.691 29.762 0.070 0.000 1.518 273 H HN 0.389 nan 8.280 nan 0.000 0.539 274 P HA -0.095 nan 4.420 nan 0.000 0.271 274 P C -0.612 176.731 177.300 0.071 0.000 1.197 274 P CA 0.575 63.629 63.100 -0.078 0.000 0.777 274 P CB 0.607 32.214 31.700 -0.155 0.000 0.827 275 S N -0.486 115.207 115.700 -0.013 0.000 2.607 275 S HA 0.547 5.014 4.470 -0.005 0.000 0.273 275 S C 0.812 175.356 174.600 -0.093 0.000 1.148 275 S CA -0.112 58.067 58.200 -0.034 0.000 0.833 275 S CB 1.956 65.124 63.200 -0.053 0.000 1.130 275 S HN 0.531 nan 8.310 nan 0.000 0.470 276 G N 0.489 109.208 108.800 -0.134 0.000 3.088 276 G HA2 0.362 4.319 3.960 -0.005 0.000 0.217 276 G HA3 0.362 4.319 3.960 -0.005 0.000 0.217 276 G C 0.492 175.275 174.900 -0.195 0.000 1.159 276 G CA 0.678 45.699 45.100 -0.133 0.000 0.760 276 G HN 0.806 nan 8.290 nan 0.000 0.550 277 T N -4.534 109.829 114.554 -0.318 0.000 2.565 277 T HA 0.358 4.705 4.350 -0.005 0.000 0.253 277 T C 0.910 175.331 174.700 -0.466 0.000 0.868 277 T CA 0.403 62.251 62.100 -0.419 0.000 1.213 277 T CB 1.111 69.624 68.868 -0.591 0.000 1.518 277 T HN -0.232 nan 8.240 nan 0.000 0.474 278 T N 0.918 115.078 114.554 -0.656 0.000 3.040 278 T HA 0.383 4.729 4.350 -0.005 0.000 0.250 278 T C -0.106 174.395 174.700 -0.331 0.000 1.058 278 T CA -0.163 61.563 62.100 -0.624 0.000 0.988 278 T CB -0.570 67.380 68.868 -1.529 0.000 0.993 278 T HN 0.539 nan 8.240 nan 0.000 0.519 279 F N 1.188 120.999 119.950 -0.231 0.000 2.594 279 F HA 0.837 5.361 4.527 -0.005 0.000 0.335 279 F C -0.986 174.687 175.800 -0.212 0.000 1.058 279 F CA -2.567 55.227 58.000 -0.343 0.000 0.981 279 F CB 1.025 39.882 39.000 -0.238 0.000 1.289 279 F HN -0.005 nan 8.300 nan 0.000 0.490 280 F N -0.500 119.532 119.950 0.138 0.000 2.725 280 F HA 0.629 5.153 4.527 -0.005 0.000 0.309 280 F C -1.752 174.085 175.800 0.062 0.000 1.132 280 F CA -2.207 55.805 58.000 0.021 0.000 0.957 280 F CB 0.565 39.539 39.000 -0.043 0.000 1.286 280 F HN 0.729 nan 8.300 nan 0.000 0.440 281 L N 1.960 123.358 121.223 0.292 0.000 2.421 281 L HA 0.884 5.221 4.340 -0.005 0.000 0.263 281 L C -0.781 176.302 176.870 0.355 0.000 1.122 281 L CA -1.060 53.930 54.840 0.249 0.000 0.804 281 L CB 1.389 43.500 42.059 0.087 0.000 1.150 281 L HN 0.828 nan 8.230 nan 0.000 0.457 282 L N 1.334 122.740 121.223 0.305 0.000 2.445 282 L HA 0.645 4.982 4.340 -0.005 0.000 0.262 282 L C -1.075 175.852 176.870 0.095 0.000 0.974 282 L CA -0.904 54.060 54.840 0.207 0.000 0.822 282 L CB 1.911 44.106 42.059 0.228 0.000 1.339 282 L HN 0.849 nan 8.230 nan 0.000 0.409 283 R N 3.798 124.277 120.500 -0.035 0.000 2.562 283 R HA 0.709 5.046 4.340 -0.005 0.000 0.298 283 R C -1.439 174.771 176.300 -0.150 0.000 0.961 283 R CA -0.862 55.089 56.100 -0.248 0.000 0.881 283 R CB 1.427 31.467 30.300 -0.432 0.000 1.159 283 R HN 0.761 nan 8.270 nan 0.000 0.450 284 L N 5.086 126.215 121.223 -0.157 0.000 2.276 284 L HA 0.255 4.592 4.340 -0.005 0.000 0.286 284 L C 1.026 177.834 176.870 -0.103 0.000 1.061 284 L CA 0.051 54.835 54.840 -0.092 0.000 0.807 284 L CB 1.664 43.690 42.059 -0.055 0.000 1.177 284 L HN 0.794 nan 8.230 nan 0.000 0.429 285 K N 1.842 122.198 120.400 -0.074 0.000 2.031 285 K HA -0.086 4.231 4.320 -0.005 0.000 0.205 285 K C 0.427 176.998 176.600 -0.048 0.000 1.049 285 K CA 1.132 57.381 56.287 -0.062 0.000 0.939 285 K CB 0.148 32.618 32.500 -0.049 0.000 0.717 285 K HN 0.243 nan 8.250 nan 0.000 0.438 286 K N -0.181 120.196 120.400 -0.038 0.000 2.340 286 K HA 0.448 4.765 4.320 -0.005 0.000 0.244 286 K C -0.985 175.601 176.600 -0.024 0.000 0.973 286 K CA -0.021 56.250 56.287 -0.028 0.000 0.828 286 K CB 2.123 34.610 32.500 -0.021 0.000 1.226 286 K HN 0.229 nan 8.250 nan 0.000 0.437 287 G N 0.969 109.759 108.800 -0.016 0.000 2.907 287 G HA2 -0.054 3.903 3.960 -0.005 0.000 0.686 287 G HA3 -0.054 3.903 3.960 -0.005 0.000 0.686 287 G C -0.817 174.081 174.900 -0.004 0.000 1.115 287 G CA -0.389 44.706 45.100 -0.007 0.000 0.760 287 G HN 0.647 nan 8.290 nan 0.000 0.620 288 T N 1.264 115.824 114.554 0.010 0.000 2.902 288 T HA 0.671 5.018 4.350 -0.005 0.000 0.283 288 T C 1.816 176.538 174.700 0.036 0.000 1.009 288 T CA 0.854 62.965 62.100 0.019 0.000 1.051 288 T CB 1.425 70.306 68.868 0.020 0.000 0.999 288 T HN 1.765 nan 8.240 nan 0.000 0.474 289 A N 2.938 125.788 122.820 0.049 0.000 1.873 289 A HA -0.019 4.298 4.320 -0.005 0.000 0.218 289 A C 2.535 180.160 177.584 0.069 0.000 1.193 289 A CA 2.225 54.305 52.037 0.072 0.000 0.629 289 A CB -1.271 17.784 19.000 0.092 0.000 0.826 289 A HN 0.973 nan 8.150 nan 0.000 0.447 290 A N -0.908 121.946 122.820 0.056 0.000 1.948 290 A HA -0.209 4.108 4.320 -0.005 0.000 0.220 290 A C 1.960 179.573 177.584 0.047 0.000 1.177 290 A CA 2.076 54.142 52.037 0.048 0.000 0.636 290 A CB -0.427 18.595 19.000 0.036 0.000 0.815 290 A HN 0.479 nan 8.150 nan 0.000 0.449 291 E N -0.792 119.435 120.200 0.044 0.000 2.076 291 E HA -0.076 4.271 4.350 -0.005 0.000 0.190 291 E C 1.925 178.556 176.600 0.052 0.000 0.979 291 E CA 0.899 57.323 56.400 0.040 0.000 0.807 291 E CB -0.530 29.187 29.700 0.029 0.000 0.761 291 E HN 0.529 nan 8.360 nan 0.000 0.454 292 L N 1.251 122.512 121.223 0.064 0.000 2.362 292 L HA -0.051 4.286 4.340 -0.005 0.000 0.219 292 L C 1.906 178.846 176.870 0.116 0.000 1.134 292 L CA 1.642 56.536 54.840 0.090 0.000 0.807 292 L CB -0.189 41.933 42.059 0.104 0.000 0.927 292 L HN -0.075 nan 8.230 nan 0.000 0.447 293 K N -0.236 120.221 120.400 0.096 0.000 2.243 293 K HA -0.088 4.229 4.320 -0.005 0.000 0.201 293 K C 1.161 177.805 176.600 0.074 0.000 1.051 293 K CA 0.373 56.714 56.287 0.091 0.000 0.970 293 K CB 0.143 32.687 32.500 0.075 0.000 0.755 293 K HN 0.389 nan 8.250 nan 0.000 0.465 304 I N 0.443 121.011 120.570 -0.003 0.000 2.892 304 I HA 0.603 4.770 4.170 -0.005 0.000 0.306 304 I C -0.934 175.207 176.117 0.039 0.000 1.078 304 I CA -0.967 60.331 61.300 -0.004 0.000 1.032 304 I CB 2.114 40.129 38.000 0.024 0.000 1.229 304 I HN 0.704 nan 8.210 nan 0.000 0.435 305 R N 3.651 124.180 120.500 0.048 0.000 2.205 305 R HA 0.223 4.560 4.340 -0.005 0.000 0.342 305 R C -0.707 175.661 176.300 0.112 0.000 1.058 305 R CA -0.253 55.896 56.100 0.081 0.000 0.904 305 R CB -0.368 29.984 30.300 0.087 0.000 1.089 305 R HN 0.674 nan 8.270 nan 0.000 0.471 306 D N 3.442 123.907 120.400 0.108 0.000 2.349 306 D HA 0.032 4.669 4.640 -0.005 0.000 0.266 306 D C 0.153 176.553 176.300 0.168 0.000 1.293 306 D CA 0.165 54.239 54.000 0.123 0.000 0.926 306 D CB 1.028 41.882 40.800 0.090 0.000 1.090 306 D HN 0.602 nan 8.370 nan 0.000 0.502 307 A N 3.299 126.249 122.820 0.216 0.000 2.259 307 A HA 0.193 4.510 4.320 -0.005 0.000 0.208 307 A C 2.200 179.970 177.584 0.310 0.000 1.201 307 A CA 0.820 53.054 52.037 0.329 0.000 0.824 307 A CB -0.627 18.479 19.000 0.177 0.000 0.838 307 A HN 0.658 nan 8.150 nan 0.000 0.485 308 S N 1.918 117.736 115.700 0.195 0.000 2.419 308 S HA -0.231 4.235 4.470 -0.005 0.000 0.235 308 S C 1.600 176.253 174.600 0.088 0.000 1.019 308 S CA 1.699 59.981 58.200 0.136 0.000 0.982 308 S CB -0.536 62.719 63.200 0.091 0.000 0.789 308 S HN 0.765 nan 8.310 nan 0.000 0.490 309 N N 0.267 118.997 118.700 0.050 0.000 2.398 309 N HA 0.145 4.882 4.740 -0.005 0.000 0.188 309 N C -0.595 174.787 175.510 -0.213 0.000 1.122 309 N CA -0.412 52.583 53.050 -0.092 0.000 0.866 309 N CB -0.686 37.714 38.487 -0.145 0.000 0.970 309 N HN 0.392 nan 8.380 nan 0.000 0.462 310 F N 1.479 121.377 119.950 -0.088 0.000 2.427 310 F HA 0.314 4.838 4.527 -0.005 0.000 0.352 310 F C 1.355 177.060 175.800 -0.157 0.000 1.100 310 F CA -0.999 56.925 58.000 -0.127 0.000 1.191 310 F CB 0.732 39.651 39.000 -0.135 0.000 1.128 310 F HN -0.310 nan 8.300 nan 0.000 0.533 311 R N 2.065 122.540 120.500 -0.043 0.000 2.486 311 R HA 0.020 4.357 4.340 -0.005 0.000 0.304 311 R C 1.096 177.314 176.300 -0.136 0.000 0.913 311 R CA 1.208 57.212 56.100 -0.159 0.000 1.124 311 R CB -0.406 29.691 30.300 -0.339 0.000 0.891 311 R HN 1.089 nan 8.270 nan 0.000 0.410 312 G N 2.422 111.135 108.800 -0.145 0.000 2.175 312 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.244 312 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.244 312 G C -0.047 174.744 174.900 -0.181 0.000 0.982 312 G CA -0.277 44.732 45.100 -0.151 0.000 0.641 312 G HN 0.468 nan 8.290 nan 0.000 0.527 313 L N 1.315 122.448 121.223 -0.150 0.000 2.386 313 L HA 0.594 4.931 4.340 -0.005 0.000 0.271 313 L C -0.044 176.856 176.870 0.050 0.000 0.993 313 L CA -1.071 53.640 54.840 -0.216 0.000 0.819 313 L CB 1.808 43.656 42.059 -0.352 0.000 1.294 313 L HN 0.304 nan 8.230 nan 0.000 0.414 314 D N -0.235 120.315 120.400 0.252 0.000 2.567 314 D HA 0.064 4.701 4.640 -0.005 0.000 0.275 314 D C 0.686 177.111 176.300 0.207 0.000 1.195 314 D CA -0.480 53.633 54.000 0.189 0.000 1.087 314 D CB 0.527 41.410 40.800 0.138 0.000 1.165 314 D HN 0.183 nan 8.370 nan 0.000 0.609 315 E N -1.547 118.722 120.200 0.115 0.000 2.401 315 E HA -0.114 4.233 4.350 -0.005 0.000 0.199 315 E C 1.827 178.468 176.600 0.070 0.000 1.023 315 E CA 1.064 57.515 56.400 0.086 0.000 0.859 315 E CB -0.651 29.078 29.700 0.048 0.000 0.780 315 E HN 0.513 nan 8.360 nan 0.000 0.523 316 S N -1.464 114.257 115.700 0.036 0.000 2.562 316 S HA 0.074 4.541 4.470 -0.005 0.000 0.221 316 S C 0.358 174.863 174.600 -0.159 0.000 0.975 316 S CA -0.242 57.896 58.200 -0.104 0.000 0.918 316 S CB -0.234 62.829 63.200 -0.228 0.000 0.772 316 S HN 0.420 nan 8.310 nan 0.000 0.531 317 Y N 1.588 121.912 120.300 0.040 0.000 2.342 317 Y HA 0.585 5.132 4.550 -0.005 0.000 0.334 317 Y C 0.022 175.958 175.900 0.061 0.000 1.067 317 Y CA -0.732 57.392 58.100 0.041 0.000 1.128 317 Y CB 1.948 40.419 38.460 0.017 0.000 1.200 317 Y HN 0.169 nan 8.280 nan 0.000 0.464 318 V N 2.023 122.080 119.914 0.239 0.000 2.925 318 V HA 0.650 4.767 4.120 -0.005 0.000 0.311 318 V C -1.095 175.093 176.094 0.158 0.000 1.104 318 V CA -1.247 61.163 62.300 0.182 0.000 0.954 318 V CB 1.992 33.911 31.823 0.159 0.000 1.022 318 V HN 0.841 nan 8.190 nan 0.000 0.427 319 R N 3.179 123.738 120.500 0.098 0.000 2.486 319 R HA 0.804 5.141 4.340 -0.005 0.000 0.286 319 R C -1.320 174.970 176.300 -0.016 0.000 0.999 319 R CA -0.740 55.380 56.100 0.032 0.000 0.993 319 R CB 1.368 31.658 30.300 -0.016 0.000 1.084 319 R HN 0.901 nan 8.270 nan 0.000 0.487 320 I N 2.480 122.956 120.570 -0.156 0.000 2.644 320 I HA 0.182 4.349 4.170 -0.005 0.000 0.291 320 I C -0.785 175.085 176.117 -0.412 0.000 1.180 320 I CA -0.747 60.405 61.300 -0.247 0.000 1.040 320 I CB 2.667 40.565 38.000 -0.170 0.000 1.255 320 I HN 0.606 nan 8.210 nan 0.000 0.422 321 T N 3.105 117.592 114.554 -0.111 0.000 2.794 321 T HA 0.253 4.599 4.350 -0.005 0.000 0.280 321 T C 0.137 174.938 174.700 0.168 0.000 0.987 321 T CA -0.368 61.764 62.100 0.053 0.000 0.993 321 T CB 1.358 70.375 68.868 0.249 0.000 0.939 321 T HN 0.452 nan 8.240 nan 0.000 0.449 322 T N 5.437 120.143 114.554 0.253 0.000 2.784 322 T HA 0.097 4.444 4.350 -0.005 0.000 0.291 322 T C 0.793 175.809 174.700 0.525 0.000 0.942 322 T CA -0.321 62.032 62.100 0.422 0.000 1.161 322 T CB 0.429 69.553 68.868 0.427 0.000 0.885 322 T HN 0.433 nan 8.240 nan 0.000 0.534 323 Q N 2.527 122.457 119.800 0.217 0.000 3.052 323 Q HA 0.435 4.772 4.340 -0.005 0.000 0.218 323 Q C 0.439 176.518 176.000 0.132 0.000 1.162 323 Q CA -0.363 55.529 55.803 0.148 0.000 0.379 323 Q CB 0.197 28.930 28.738 -0.008 0.000 5.651 323 Q HN 0.348 nan 8.270 nan 0.000 0.323 324 R N 0.328 120.845 120.500 0.028 0.000 2.589 324 R HA 0.297 4.634 4.340 -0.005 0.000 0.293 324 R C -1.877 174.425 176.300 0.003 0.000 0.963 324 R CA -2.021 54.101 56.100 0.036 0.000 0.905 324 R CB 0.751 31.058 30.300 0.010 0.000 1.144 324 R HN 0.134 nan 8.270 nan 0.000 0.459 325 P HA -0.368 nan 4.420 nan 0.000 0.218 325 P C 0.543 177.844 177.300 0.001 0.000 1.132 325 P CA 2.809 65.924 63.100 0.024 0.000 0.968 325 P CB 0.074 31.801 31.700 0.044 0.000 0.783 326 A N -1.019 121.805 122.820 0.007 0.000 1.927 326 A HA -0.332 3.984 4.320 -0.005 0.000 0.220 326 A C 2.361 179.945 177.584 -0.000 0.000 1.185 326 A CA 2.377 54.419 52.037 0.008 0.000 0.639 326 A CB -1.476 17.529 19.000 0.009 0.000 0.820 326 A HN 0.311 nan 8.150 nan 0.000 0.451 327 Q N -1.147 118.639 119.800 -0.024 0.000 2.269 327 Q HA -0.112 4.225 4.340 -0.005 0.000 0.201 327 Q C 1.662 177.615 176.000 -0.078 0.000 0.946 327 Q CA 0.816 56.602 55.803 -0.029 0.000 0.877 327 Q CB -0.024 28.690 28.738 -0.041 0.000 0.963 327 Q HN 0.697 nan 8.270 nan 0.000 0.472 328 N N 1.286 119.871 118.700 -0.192 0.000 2.022 328 N HA -0.240 4.497 4.740 -0.005 0.000 0.194 328 N C 1.586 177.048 175.510 -0.079 0.000 1.057 328 N CA 1.722 54.500 53.050 -0.452 0.000 0.849 328 N CB -0.621 37.561 38.487 -0.508 0.000 1.044 328 N HN 0.404 nan 8.380 nan 0.000 0.424 329 Q N 0.593 120.401 119.800 0.014 0.000 2.508 329 Q HA -0.078 4.259 4.340 -0.005 0.000 0.214 329 Q C 0.980 177.038 176.000 0.097 0.000 0.979 329 Q CA 0.971 56.830 55.803 0.093 0.000 0.911 329 Q CB -0.174 28.606 28.738 0.071 0.000 0.969 329 Q HN 0.424 nan 8.270 nan 0.000 0.504 330 L N -0.545 120.732 121.223 0.090 0.000 2.640 330 L HA 0.178 4.515 4.340 -0.005 0.000 0.230 330 L C 1.352 178.337 176.870 0.193 0.000 1.123 330 L CA -0.386 54.518 54.840 0.107 0.000 0.900 330 L CB -0.008 42.096 42.059 0.076 0.000 1.146 330 L HN 0.119 nan 8.230 nan 0.000 0.484 331 F N 1.184 121.177 119.950 0.071 0.000 2.220 331 F HA -0.002 4.522 4.527 -0.005 0.000 0.290 331 F C 2.055 177.966 175.800 0.186 0.000 1.080 331 F CA 0.855 58.943 58.000 0.146 0.000 1.318 331 F CB -0.012 39.129 39.000 0.235 0.000 1.063 331 F HN -0.115 nan 8.300 nan 0.000 0.498 332 I N 0.963 121.645 120.570 0.186 0.000 2.161 332 I HA -0.399 3.768 4.170 -0.005 0.000 0.246 332 I C 2.378 178.446 176.117 -0.081 0.000 1.048 332 I CA 1.948 63.269 61.300 0.035 0.000 1.314 332 I CB -0.833 37.241 38.000 0.124 0.000 1.014 332 I HN 0.041 nan 8.210 nan 0.000 0.418 333 K N 0.716 121.102 120.400 -0.024 0.000 2.031 333 K HA 0.046 4.363 4.320 -0.005 0.000 0.205 333 K C 2.072 178.632 176.600 -0.066 0.000 1.049 333 K CA 1.619 57.890 56.287 -0.027 0.000 0.939 333 K CB -0.645 31.863 32.500 0.014 0.000 0.717 333 K HN 0.297 nan 8.250 nan 0.000 0.438 334 A N 0.184 122.959 122.820 -0.076 0.000 2.121 334 A HA -0.054 4.263 4.320 -0.005 0.000 0.218 334 A C 1.958 179.452 177.584 -0.151 0.000 1.154 334 A CA 1.253 53.251 52.037 -0.065 0.000 0.679 334 A CB -0.438 18.579 19.000 0.028 0.000 0.795 334 A HN 0.335 nan 8.150 nan 0.000 0.458 335 L N -0.691 120.348 121.223 -0.306 0.000 2.130 335 L HA 0.094 4.431 4.340 -0.005 0.000 0.200 335 L C 2.042 178.820 176.870 -0.153 0.000 1.075 335 L CA 2.040 56.698 54.840 -0.303 0.000 0.768 335 L CB -0.726 41.022 42.059 -0.519 0.000 0.933 335 L HN 0.456 nan 8.230 nan 0.000 0.451 336 E N -0.262 119.861 120.200 -0.129 0.000 2.113 336 E HA -0.259 4.088 4.350 -0.005 0.000 0.210 336 E C 0.814 177.382 176.600 -0.053 0.000 1.040 336 E CA 1.858 58.215 56.400 -0.072 0.000 0.847 336 E CB -0.418 29.253 29.700 -0.049 0.000 0.755 336 E HN 0.709 nan 8.360 nan 0.000 0.459 337 T N 0.000 114.525 114.554 -0.049 0.000 3.816 337 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 337 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 337 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 337 T HN 0.000 nan 8.240 nan 0.000 0.658