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 1zz9_1_C DATA FIRST_RESID 6 DATA SEQUENCE TASTGFAELL KDRREQVKMD HAALASLLGE TPETVAAWEN GEGGELTLTQ DATA SEQUENCE LGRIAHVLGT SIGALTPPAG NDLDDGVIIQ MPDERPILKG VXXXVDYYVY DATA SEQUENCE NCLVRTKRAP SLVPLVVDVL TDNPDDAKFN SGHAGNEFLF VLEGEIHMKW DATA SEQUENCE GDKENPKEAL LPTGASMFVE EHVPHAFTAA KGTGSAKLIA VNF 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.722 174.700 0.036 0.000 1.109 6 T CA 0.000 62.117 62.100 0.027 0.000 1.349 6 T CB 0.000 68.885 68.868 0.029 0.000 0.612 7 A N 0.818 123.653 122.820 0.025 0.000 1.940 7 A HA 0.171 4.491 4.320 0.000 0.000 0.219 7 A C 2.668 180.289 177.584 0.062 0.000 1.176 7 A CA 2.939 54.992 52.037 0.027 0.000 0.631 7 A CB -0.846 18.148 19.000 -0.010 0.000 0.814 7 A HN 0.920 nan 8.150 nan 0.000 0.446 8 S N -0.615 115.117 115.700 0.054 0.000 2.355 8 S HA -0.109 4.361 4.470 0.000 0.000 0.222 8 S C 2.080 176.769 174.600 0.148 0.000 1.031 8 S CA 1.764 60.024 58.200 0.101 0.000 0.993 8 S CB -0.465 62.776 63.200 0.068 0.000 0.859 8 S HN 0.720 nan 8.310 nan 0.000 0.453 9 T N 1.251 115.863 114.554 0.096 0.000 2.788 9 T HA -0.053 4.297 4.350 0.000 0.000 0.268 9 T C 1.950 176.698 174.700 0.081 0.000 1.044 9 T CA 1.301 63.450 62.100 0.081 0.000 1.139 9 T CB -0.679 68.221 68.868 0.054 0.000 0.867 9 T HN 0.527 nan 8.240 nan 0.000 0.454 10 G N 0.263 109.116 108.800 0.089 0.000 2.403 10 G HA2 -0.089 3.871 3.960 0.000 0.000 0.216 10 G HA3 -0.089 3.871 3.960 0.000 0.000 0.216 10 G C 1.319 176.280 174.900 0.102 0.000 1.154 10 G CA 0.094 45.241 45.100 0.079 0.000 0.784 10 G HN 0.512 nan 8.290 nan 0.000 0.538 11 F N 2.229 122.177 119.950 -0.003 0.000 2.146 11 F HA 0.106 4.633 4.527 0.000 0.000 0.298 11 F C 2.771 178.580 175.800 0.016 0.000 1.096 11 F CA 1.319 59.311 58.000 -0.012 0.000 1.275 11 F CB 0.015 38.986 39.000 -0.047 0.000 1.008 11 F HN 0.223 nan 8.300 nan 0.000 0.480 12 A N 0.620 123.448 122.820 0.013 0.000 1.865 12 A HA -0.219 4.101 4.320 0.000 0.000 0.217 12 A C 2.125 179.655 177.584 -0.090 0.000 1.191 12 A CA 2.615 54.627 52.037 -0.042 0.000 0.623 12 A CB -1.681 17.362 19.000 0.071 0.000 0.826 12 A HN 0.500 nan 8.150 nan 0.000 0.444 13 E N -0.273 119.903 120.200 -0.040 0.000 2.072 13 E HA -0.035 4.315 4.350 0.000 0.000 0.191 13 E C 1.973 178.535 176.600 -0.063 0.000 0.985 13 E CA 1.334 57.715 56.400 -0.033 0.000 0.801 13 E CB -0.824 28.874 29.700 -0.004 0.000 0.750 13 E HN 0.615 nan 8.360 nan 0.000 0.452 14 L N -0.641 120.530 121.223 -0.087 0.000 2.109 14 L HA -0.033 4.308 4.340 0.000 0.000 0.207 14 L C 2.758 179.536 176.870 -0.152 0.000 1.086 14 L CA 0.961 55.747 54.840 -0.089 0.000 0.760 14 L CB -0.217 41.812 42.059 -0.050 0.000 0.910 14 L HN 0.375 nan 8.230 nan 0.000 0.437 15 L N 0.455 121.487 121.223 -0.317 0.000 1.989 15 L HA -0.252 4.088 4.340 0.000 0.000 0.211 15 L C 2.519 179.305 176.870 -0.140 0.000 1.071 15 L CA 1.919 56.547 54.840 -0.352 0.000 0.749 15 L CB -0.701 40.961 42.059 -0.663 0.000 0.890 15 L HN 0.142 nan 8.230 nan 0.000 0.431 16 K N -0.885 119.457 120.400 -0.096 0.000 2.097 16 K HA -0.199 4.121 4.320 0.000 0.000 0.206 16 K C 1.694 178.282 176.600 -0.020 0.000 1.049 16 K CA 1.710 57.987 56.287 -0.018 0.000 0.933 16 K CB -0.129 32.374 32.500 0.004 0.000 0.717 16 K HN 0.432 nan 8.250 nan 0.000 0.442 17 D N 0.127 120.506 120.400 -0.035 0.000 2.097 17 D HA -0.155 4.485 4.640 0.000 0.000 0.195 17 D C 2.016 178.304 176.300 -0.019 0.000 0.989 17 D CA 0.978 54.964 54.000 -0.023 0.000 0.827 17 D CB -0.143 40.644 40.800 -0.023 0.000 0.966 17 D HN 0.082 nan 8.370 nan 0.000 0.456 18 R N 1.209 121.693 120.500 -0.027 0.000 2.066 18 R HA -0.009 4.331 4.340 0.000 0.000 0.232 18 R C 2.123 178.420 176.300 -0.006 0.000 1.131 18 R CA 1.316 57.406 56.100 -0.016 0.000 0.955 18 R CB -0.446 29.842 30.300 -0.020 0.000 0.851 18 R HN 0.075 nan 8.270 nan 0.000 0.432 19 R N 0.467 120.966 120.500 -0.000 0.000 2.091 19 R HA -0.142 4.198 4.340 0.000 0.000 0.238 19 R C 1.754 178.059 176.300 0.008 0.000 1.136 19 R CA 2.141 58.252 56.100 0.019 0.000 0.959 19 R CB -0.171 30.158 30.300 0.048 0.000 0.856 19 R HN 0.386 nan 8.270 nan 0.000 0.437 20 E N -0.200 119.999 120.200 -0.001 0.000 2.208 20 E HA -0.188 4.162 4.350 0.000 0.000 0.193 20 E C 2.013 178.608 176.600 -0.009 0.000 0.988 20 E CA 0.677 57.071 56.400 -0.010 0.000 0.828 20 E CB 0.030 29.721 29.700 -0.015 0.000 0.763 20 E HN 0.453 nan 8.360 nan 0.000 0.478 21 Q N 0.632 120.427 119.800 -0.007 0.000 2.167 21 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 21 Q C 1.798 177.795 176.000 -0.005 0.000 0.970 21 Q CA 1.375 57.175 55.803 -0.006 0.000 0.855 21 Q CB 0.324 29.059 28.738 -0.006 0.000 0.911 21 Q HN 0.271 nan 8.270 nan 0.000 0.438 22 V N -2.739 117.173 119.914 -0.003 0.000 3.249 22 V HA 0.207 4.327 4.120 0.000 0.000 0.338 22 V C 0.002 176.095 176.094 -0.002 0.000 1.363 22 V CA -0.296 62.002 62.300 -0.003 0.000 1.205 22 V CB 0.152 31.974 31.823 -0.002 0.000 1.164 22 V HN 0.175 nan 8.190 nan 0.000 0.458 23 K N -0.706 119.691 120.400 -0.004 0.000 3.130 23 K HA -0.219 4.101 4.320 0.000 0.000 0.282 23 K C 0.124 176.721 176.600 -0.004 0.000 1.145 23 K CA 1.276 57.559 56.287 -0.007 0.000 0.831 23 K CB -1.819 30.677 32.500 -0.007 0.000 1.226 23 K HN 0.654 nan 8.250 nan 0.000 0.478 24 M N 1.335 120.937 119.600 0.003 0.000 2.274 24 M HA 0.116 4.596 4.480 0.000 0.000 0.344 24 M C 0.880 177.183 176.300 0.006 0.000 1.161 24 M CA -0.283 55.024 55.300 0.011 0.000 1.126 24 M CB 0.966 33.583 32.600 0.029 0.000 1.522 24 M HN 0.090 nan 8.290 nan 0.000 0.461 25 D N -0.056 120.347 120.400 0.005 0.000 2.494 25 D HA 0.201 4.841 4.640 0.000 0.000 0.259 25 D C 0.493 176.828 176.300 0.058 0.000 1.109 25 D CA -0.379 53.605 54.000 -0.026 0.000 1.040 25 D CB 0.328 41.098 40.800 -0.050 0.000 1.175 25 D HN 0.679 nan 8.370 nan 0.000 0.584 26 H N -0.448 118.612 119.070 -0.017 0.000 2.289 26 H HA -0.149 4.407 4.556 0.000 0.000 0.296 26 H C 1.924 177.234 175.328 -0.030 0.000 1.091 26 H CA 1.715 57.747 56.048 -0.027 0.000 1.274 26 H CB 0.072 29.810 29.762 -0.041 0.000 1.364 26 H HN 0.568 nan 8.280 nan 0.000 0.490 27 A N 1.091 123.975 122.820 0.107 0.000 1.933 27 A HA -0.153 4.167 4.320 0.000 0.000 0.218 27 A C 2.562 180.167 177.584 0.035 0.000 1.175 27 A CA 1.398 53.462 52.037 0.044 0.000 0.628 27 A CB -0.870 18.146 19.000 0.027 0.000 0.814 27 A HN 0.500 nan 8.150 nan 0.000 0.444 28 A N -0.604 122.240 122.820 0.040 0.000 1.902 28 A HA -0.031 4.289 4.320 0.000 0.000 0.217 28 A C 2.137 179.747 177.584 0.043 0.000 1.181 28 A CA 1.770 53.827 52.037 0.033 0.000 0.623 28 A CB -0.556 18.460 19.000 0.027 0.000 0.818 28 A HN 0.641 nan 8.150 nan 0.000 0.443 29 L N -0.393 120.866 121.223 0.060 0.000 2.044 29 L HA 0.060 4.400 4.340 0.000 0.000 0.205 29 L C 2.711 179.618 176.870 0.062 0.000 1.075 29 L CA 2.030 56.915 54.840 0.074 0.000 0.747 29 L CB -0.909 41.211 42.059 0.103 0.000 0.903 29 L HN 0.339 nan 8.230 nan 0.000 0.435 30 A N -1.028 121.807 122.820 0.026 0.000 1.927 30 A HA -0.271 4.049 4.320 0.000 0.000 0.220 30 A C 2.358 179.950 177.584 0.014 0.000 1.185 30 A CA 2.338 54.367 52.037 -0.014 0.000 0.639 30 A CB -1.094 17.876 19.000 -0.050 0.000 0.820 30 A HN 0.586 nan 8.150 nan 0.000 0.451 31 S N 0.180 115.893 115.700 0.022 0.000 2.353 31 S HA -0.149 4.321 4.470 0.000 0.000 0.222 31 S C 1.796 176.419 174.600 0.039 0.000 1.035 31 S CA 1.660 59.875 58.200 0.025 0.000 1.025 31 S CB -0.601 62.613 63.200 0.023 0.000 0.902 31 S HN 0.539 nan 8.310 nan 0.000 0.440 32 L N 0.708 121.961 121.223 0.050 0.000 2.141 32 L HA -0.020 4.320 4.340 0.000 0.000 0.209 32 L C 2.053 178.973 176.870 0.083 0.000 1.094 32 L CA 0.923 55.800 54.840 0.063 0.000 0.763 32 L CB -0.584 41.513 42.059 0.064 0.000 0.908 32 L HN 0.267 nan 8.230 nan 0.000 0.437 33 L N -0.554 120.726 121.223 0.096 0.000 2.375 33 L HA 0.175 4.515 4.340 0.000 0.000 0.215 33 L C 1.338 178.267 176.870 0.097 0.000 1.108 33 L CA 0.564 55.479 54.840 0.124 0.000 0.830 33 L CB -0.280 41.894 42.059 0.193 0.000 0.959 33 L HN 0.442 nan 8.230 nan 0.000 0.457 34 G N 0.428 109.266 108.800 0.064 0.000 2.165 34 G HA2 -0.170 3.790 3.960 0.000 0.000 0.226 34 G HA3 -0.170 3.790 3.960 0.000 0.000 0.226 34 G C -0.031 174.888 174.900 0.032 0.000 1.035 34 G CA -0.158 44.969 45.100 0.045 0.000 0.744 34 G HN 0.265 nan 8.290 nan 0.000 0.501 35 E N -0.471 119.736 120.200 0.010 0.000 2.447 35 E HA 0.742 5.092 4.350 0.000 0.000 0.251 35 E C 0.559 177.113 176.600 -0.076 0.000 0.910 35 E CA 0.119 56.492 56.400 -0.045 0.000 0.841 35 E CB 0.890 30.520 29.700 -0.117 0.000 1.403 35 E HN 0.539 nan 8.360 nan 0.000 0.400 36 T N -2.219 112.257 114.554 -0.130 0.000 2.925 36 T HA 0.343 4.693 4.350 0.000 0.000 0.285 36 T C -1.977 172.624 174.700 -0.165 0.000 1.021 36 T CA -1.898 60.133 62.100 -0.114 0.000 1.042 36 T CB 1.798 70.605 68.868 -0.102 0.000 1.037 36 T HN 0.061 nan 8.240 nan 0.000 0.481 37 P HA -0.065 nan 4.420 nan 0.000 0.221 37 P C 1.497 178.675 177.300 -0.203 0.000 1.145 37 P CA 1.638 64.669 63.100 -0.116 0.000 0.795 37 P CB -0.203 31.487 31.700 -0.017 0.000 0.775 38 E N 0.405 120.500 120.200 -0.175 0.000 2.110 38 E HA -0.153 4.197 4.350 0.000 0.000 0.193 38 E C 2.030 178.452 176.600 -0.297 0.000 0.988 38 E CA 2.035 58.325 56.400 -0.184 0.000 0.804 38 E CB -1.989 27.639 29.700 -0.121 0.000 0.745 38 E HN 0.284 nan 8.360 nan 0.000 0.458 39 T N 0.186 114.502 114.554 -0.397 0.000 2.812 39 T HA -0.069 4.281 4.350 0.000 0.000 0.264 39 T C 2.214 176.256 174.700 -1.096 0.000 1.042 39 T CA 1.245 62.957 62.100 -0.647 0.000 1.140 39 T CB -0.207 68.277 68.868 -0.639 0.000 0.870 39 T HN 0.256 nan 8.240 nan 0.000 0.445 40 V N 1.908 121.255 119.914 -0.944 0.000 2.287 40 V HA -0.189 3.931 4.120 0.000 0.000 0.248 40 V C 2.922 178.664 176.094 -0.588 0.000 1.053 40 V CA 1.783 63.612 62.300 -0.785 0.000 1.027 40 V CB -1.207 30.350 31.823 -0.444 0.000 0.646 40 V HN 0.532 nan 8.190 nan 0.000 0.447 41 A N -0.187 122.215 122.820 -0.697 0.000 1.978 41 A HA -0.125 4.195 4.320 0.000 0.000 0.220 41 A C 2.400 179.852 177.584 -0.220 0.000 1.170 41 A CA 2.093 53.779 52.037 -0.586 0.000 0.636 41 A CB -0.687 18.094 19.000 -0.365 0.000 0.810 41 A HN 0.585 nan 8.150 nan 0.000 0.448 42 A N -1.021 121.664 122.820 -0.225 0.000 1.898 42 A HA -0.107 4.213 4.320 0.000 0.000 0.216 42 A C 1.965 179.621 177.584 0.119 0.000 1.181 42 A CA 1.403 53.399 52.037 -0.067 0.000 0.620 42 A CB -0.795 18.145 19.000 -0.100 0.000 0.819 42 A HN 0.717 nan 8.150 nan 0.000 0.442 43 W N 0.603 121.909 121.300 0.010 0.000 2.335 43 W HA -0.127 4.533 4.660 0.000 0.000 0.311 43 W C 1.997 178.543 176.519 0.045 0.000 1.213 43 W CA 1.146 58.551 57.345 0.100 0.000 1.274 43 W CB -1.222 28.340 29.460 0.170 0.000 1.148 43 W HN 0.529 nan 8.180 nan 0.000 0.498 44 E N -0.459 119.856 120.200 0.192 0.000 2.515 44 E HA -0.160 4.190 4.350 0.000 0.000 0.201 44 E C 1.175 177.829 176.600 0.090 0.000 1.071 44 E CA 0.615 57.068 56.400 0.088 0.000 0.880 44 E CB -0.447 29.302 29.700 0.082 0.000 0.828 44 E HN 0.255 nan 8.360 nan 0.000 0.540 45 N N -0.210 118.554 118.700 0.107 0.000 2.280 45 N HA 0.029 4.769 4.740 0.000 0.000 0.192 45 N C 0.650 176.220 175.510 0.099 0.000 1.109 45 N CA 0.662 53.763 53.050 0.085 0.000 0.855 45 N CB 0.858 39.383 38.487 0.062 0.000 0.974 45 N HN 0.164 nan 8.380 nan 0.000 0.482 46 G N 0.385 109.268 108.800 0.139 0.000 2.130 46 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 46 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 46 G C 0.070 175.054 174.900 0.140 0.000 0.999 46 G CA 0.026 45.207 45.100 0.133 0.000 0.686 46 G HN 0.486 nan 8.290 nan 0.000 0.515 47 E N -0.258 120.055 120.200 0.189 0.000 2.585 47 E HA 0.389 4.739 4.350 0.000 0.000 0.206 47 E C 1.798 178.550 176.600 0.254 0.000 1.007 47 E CA 0.229 56.739 56.400 0.183 0.000 1.028 47 E CB 0.501 30.297 29.700 0.160 0.000 1.087 47 E HN 0.385 nan 8.360 nan 0.000 0.455 48 G N 0.089 109.024 108.800 0.225 0.000 3.088 48 G HA2 -0.011 3.949 3.960 0.000 0.000 0.217 48 G HA3 -0.011 3.949 3.960 0.000 0.000 0.217 48 G C 1.354 176.174 174.900 -0.134 0.000 1.159 48 G CA 0.235 45.360 45.100 0.042 0.000 0.760 48 G HN 0.358 nan 8.290 nan 0.000 0.550 49 G N 0.969 109.745 108.800 -0.039 0.000 2.581 49 G HA2 -0.198 3.762 3.960 0.000 0.000 0.223 49 G HA3 -0.198 3.762 3.960 0.000 0.000 0.223 49 G C 1.427 176.269 174.900 -0.096 0.000 1.094 49 G CA 0.820 45.876 45.100 -0.073 0.000 0.736 49 G HN 0.397 nan 8.290 nan 0.000 0.588 50 E N -0.348 119.809 120.200 -0.071 0.000 2.472 50 E HA 0.178 4.528 4.350 0.000 0.000 0.196 50 E C 1.070 177.607 176.600 -0.106 0.000 1.033 50 E CA -0.303 56.060 56.400 -0.062 0.000 0.886 50 E CB 0.110 29.807 29.700 -0.005 0.000 0.944 50 E HN 0.382 nan 8.360 nan 0.000 0.492 51 L N 2.445 123.543 121.223 -0.208 0.000 2.540 51 L HA -0.010 4.330 4.340 0.000 0.000 0.276 51 L C 1.217 177.949 176.870 -0.229 0.000 1.212 51 L CA 0.161 54.835 54.840 -0.277 0.000 0.893 51 L CB 0.077 41.797 42.059 -0.566 0.000 1.138 51 L HN 0.040 nan 8.230 nan 0.000 0.491 52 T N -0.017 114.442 114.554 -0.160 0.000 2.788 52 T HA 0.130 4.480 4.350 0.000 0.000 0.280 52 T C 0.935 175.550 174.700 -0.143 0.000 0.984 52 T CA -0.785 61.240 62.100 -0.124 0.000 0.972 52 T CB 1.045 69.868 68.868 -0.075 0.000 1.039 52 T HN 0.477 nan 8.240 nan 0.000 0.530 53 L N 0.836 121.994 121.223 -0.108 0.000 2.083 53 L HA 0.027 4.367 4.340 0.000 0.000 0.209 53 L C 2.508 179.329 176.870 -0.081 0.000 1.083 53 L CA 2.061 56.843 54.840 -0.097 0.000 0.752 53 L CB -1.549 40.469 42.059 -0.069 0.000 0.899 53 L HN 0.945 nan 8.230 nan 0.000 0.433 54 T N -0.599 113.915 114.554 -0.066 0.000 2.737 54 T HA -0.176 4.174 4.350 0.000 0.000 0.265 54 T C 1.776 176.444 174.700 -0.053 0.000 1.038 54 T CA 1.684 63.755 62.100 -0.049 0.000 1.144 54 T CB -0.185 68.661 68.868 -0.037 0.000 0.866 54 T HN 0.507 nan 8.240 nan 0.000 0.434 55 Q N 0.711 120.468 119.800 -0.072 0.000 2.096 55 Q HA -0.016 4.324 4.340 0.000 0.000 0.204 55 Q C 2.410 178.339 176.000 -0.119 0.000 0.982 55 Q CA 1.134 56.888 55.803 -0.082 0.000 0.850 55 Q CB -0.536 28.132 28.738 -0.116 0.000 0.901 55 Q HN 0.448 nan 8.270 nan 0.000 0.422 56 L N 0.228 121.349 121.223 -0.169 0.000 2.079 56 L HA -0.150 4.190 4.340 0.000 0.000 0.210 56 L C 2.438 179.278 176.870 -0.049 0.000 1.081 56 L CA 1.169 55.910 54.840 -0.165 0.000 0.752 56 L CB -0.819 41.116 42.059 -0.206 0.000 0.896 56 L HN 0.363 nan 8.230 nan 0.000 0.433 57 G N -0.557 108.221 108.800 -0.036 0.000 2.422 57 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 57 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 57 G C 1.770 176.699 174.900 0.048 0.000 1.146 57 G CA 0.300 45.404 45.100 0.006 0.000 0.769 57 G HN 0.246 nan 8.290 nan 0.000 0.547 58 R N -0.220 120.302 120.500 0.036 0.000 2.075 58 R HA 0.088 4.428 4.340 0.000 0.000 0.232 58 R C 2.610 178.989 176.300 0.131 0.000 1.126 58 R CA 0.894 57.044 56.100 0.084 0.000 0.963 58 R CB -0.387 29.950 30.300 0.061 0.000 0.858 58 R HN 0.386 nan 8.270 nan 0.000 0.435 59 I N 0.630 121.255 120.570 0.091 0.000 2.163 59 I HA -0.283 3.887 4.170 0.000 0.000 0.243 59 I C 2.617 178.804 176.117 0.117 0.000 1.085 59 I CA 1.411 62.781 61.300 0.118 0.000 1.347 59 I CB -0.446 37.610 38.000 0.093 0.000 1.044 59 I HN 0.176 nan 8.210 nan 0.000 0.408 60 A N -0.013 122.870 122.820 0.105 0.000 1.930 60 A HA -0.292 4.028 4.320 0.000 0.000 0.217 60 A C 2.166 179.803 177.584 0.088 0.000 1.175 60 A CA 2.031 54.121 52.037 0.089 0.000 0.627 60 A CB -0.962 18.086 19.000 0.079 0.000 0.815 60 A HN 0.539 nan 8.150 nan 0.000 0.443 61 H N 0.514 119.604 119.070 0.033 0.000 2.290 61 H HA -0.142 4.414 4.556 0.000 0.000 0.298 61 H C 2.061 177.410 175.328 0.034 0.000 1.087 61 H CA 3.057 59.122 56.048 0.029 0.000 1.291 61 H CB -0.367 29.410 29.762 0.025 0.000 1.369 61 H HN 0.319 nan 8.280 nan 0.000 0.492 62 V N -0.651 119.266 119.914 0.005 0.000 2.490 62 V HA -0.129 3.991 4.120 0.000 0.000 0.250 62 V C 2.115 178.177 176.094 -0.054 0.000 1.061 62 V CA 1.898 64.172 62.300 -0.042 0.000 1.064 62 V CB -0.815 31.057 31.823 0.080 0.000 0.670 62 V HN 0.400 nan 8.190 nan 0.000 0.461 63 L N 1.457 122.674 121.223 -0.012 0.000 2.627 63 L HA 0.378 4.718 4.340 0.000 0.000 0.233 63 L C 1.816 178.666 176.870 -0.035 0.000 1.144 63 L CA 0.620 55.457 54.840 -0.006 0.000 0.892 63 L CB -0.909 41.165 42.059 0.024 0.000 1.039 63 L HN 0.656 nan 8.230 nan 0.000 0.442 64 G N 0.662 109.409 108.800 -0.087 0.000 2.305 64 G HA2 -0.310 3.650 3.960 0.000 0.000 0.287 64 G HA3 -0.310 3.650 3.960 0.000 0.000 0.287 64 G C 0.240 175.119 174.900 -0.034 0.000 1.036 64 G CA 0.818 45.865 45.100 -0.088 0.000 0.887 64 G HN 0.391 nan 8.290 nan 0.000 0.505 65 T N -1.789 112.759 114.554 -0.009 0.000 2.598 65 T HA 0.768 5.118 4.350 0.000 0.000 0.289 65 T C 0.411 175.130 174.700 0.031 0.000 1.056 65 T CA 0.858 62.964 62.100 0.011 0.000 1.088 65 T CB 1.096 69.971 68.868 0.012 0.000 1.519 65 T HN 1.310 nan 8.240 nan 0.000 0.488 66 S N -0.165 115.555 115.700 0.033 0.000 2.681 66 S HA 0.548 5.018 4.470 0.000 0.000 0.299 66 S C 1.488 176.115 174.600 0.046 0.000 1.113 66 S CA -0.814 57.410 58.200 0.039 0.000 1.013 66 S CB 0.588 63.806 63.200 0.031 0.000 1.076 66 S HN 0.642 nan 8.310 nan 0.000 0.534 67 I N 1.160 121.755 120.570 0.042 0.000 2.286 67 I HA -0.087 4.083 4.170 0.000 0.000 0.248 67 I C 2.665 178.811 176.117 0.049 0.000 1.115 67 I CA 1.503 62.829 61.300 0.044 0.000 1.392 67 I CB -1.013 36.994 38.000 0.012 0.000 1.065 67 I HN 0.945 nan 8.210 nan 0.000 0.418 68 G N 0.580 109.401 108.800 0.035 0.000 2.450 68 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 68 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 68 G C 1.795 176.718 174.900 0.038 0.000 1.130 68 G CA 0.857 45.976 45.100 0.032 0.000 0.760 68 G HN 0.513 nan 8.290 nan 0.000 0.557 69 A N 0.123 122.966 122.820 0.038 0.000 2.016 69 A HA 0.316 4.636 4.320 0.000 0.000 0.217 69 A C 2.110 179.718 177.584 0.039 0.000 1.162 69 A CA 0.593 52.649 52.037 0.032 0.000 0.662 69 A CB -0.124 18.890 19.000 0.024 0.000 0.812 69 A HN 0.346 nan 8.150 nan 0.000 0.450 70 L N 0.614 121.878 121.223 0.068 0.000 2.611 70 L HA 0.125 4.465 4.340 0.000 0.000 0.229 70 L C 0.508 177.485 176.870 0.178 0.000 1.137 70 L CA 0.297 55.194 54.840 0.096 0.000 0.901 70 L CB -0.272 41.880 42.059 0.155 0.000 1.098 70 L HN 0.414 nan 8.230 nan 0.000 0.456 71 T N -2.807 111.819 114.554 0.121 0.000 2.908 71 T HA 0.548 4.898 4.350 0.000 0.000 0.290 71 T C -2.669 172.072 174.700 0.068 0.000 1.034 71 T CA -2.090 60.079 62.100 0.114 0.000 1.010 71 T CB 2.094 71.004 68.868 0.071 0.000 1.068 71 T HN -0.210 nan 8.240 nan 0.000 0.481 72 P HA 0.306 nan 4.420 nan 0.000 0.272 72 P C -2.183 175.135 177.300 0.030 0.000 1.230 72 P CA -0.997 62.129 63.100 0.042 0.000 0.788 72 P CB -0.483 31.243 31.700 0.043 0.000 0.949 73 P HA 0.066 nan 4.420 nan 0.000 0.273 73 P C 0.885 178.195 177.300 0.016 0.000 1.250 73 P CA -0.278 62.834 63.100 0.019 0.000 0.793 73 P CB 0.295 32.005 31.700 0.016 0.000 1.011 74 A N 0.703 123.531 122.820 0.013 0.000 1.896 74 A HA 0.119 4.439 4.320 0.000 0.000 0.220 74 A C 1.181 178.772 177.584 0.010 0.000 1.206 74 A CA 2.178 54.221 52.037 0.011 0.000 0.647 74 A CB -1.530 17.476 19.000 0.010 0.000 0.828 74 A HN 1.091 nan 8.150 nan 0.000 0.455 75 G N -2.549 106.257 108.800 0.010 0.000 2.355 75 G HA2 0.197 4.157 3.960 0.000 0.000 0.619 75 G HA3 0.197 4.157 3.960 0.000 0.000 0.619 75 G C -1.105 173.799 174.900 0.008 0.000 1.337 75 G CA -0.086 45.020 45.100 0.010 0.000 0.993 75 G HN 0.634 nan 8.290 nan 0.000 0.599 76 N N 0.422 119.126 118.700 0.007 0.000 2.392 76 N HA 0.527 5.267 4.740 0.000 0.000 0.283 76 N C -0.328 175.184 175.510 0.004 0.000 1.003 76 N CA 0.028 53.081 53.050 0.005 0.000 0.892 76 N CB 1.703 40.193 38.487 0.004 0.000 1.193 76 N HN 0.628 nan 8.380 nan 0.000 0.487 77 D N 2.416 122.818 120.400 0.003 0.000 2.599 77 D HA 0.192 4.832 4.640 0.000 0.000 0.249 77 D C -0.034 176.267 176.300 0.001 0.000 1.313 77 D CA -0.079 53.923 54.000 0.002 0.000 0.815 77 D CB -0.183 40.618 40.800 0.003 0.000 1.077 77 D HN 0.256 nan 8.370 nan 0.000 0.492 78 L N 0.017 121.240 121.223 -0.000 0.000 2.344 78 L HA 0.490 4.830 4.340 0.000 0.000 0.272 78 L C -0.310 176.559 176.870 -0.002 0.000 1.035 78 L CA -1.094 53.745 54.840 -0.002 0.000 0.807 78 L CB 1.416 43.473 42.059 -0.004 0.000 1.237 78 L HN -0.153 nan 8.230 nan 0.000 0.442 79 D N 0.747 121.145 120.400 -0.003 0.000 2.485 79 D HA 0.223 4.863 4.640 0.000 0.000 0.221 79 D C -0.581 175.717 176.300 -0.005 0.000 1.112 79 D CA -0.215 53.783 54.000 -0.003 0.000 0.911 79 D CB 0.243 41.041 40.800 -0.003 0.000 1.019 79 D HN 0.543 nan 8.370 nan 0.000 0.516 80 D N 2.902 123.299 120.400 -0.004 0.000 2.870 80 D HA -0.146 4.495 4.640 0.000 0.000 0.228 80 D C 1.060 177.355 176.300 -0.007 0.000 1.147 80 D CA 1.600 55.596 54.000 -0.005 0.000 0.757 80 D CB -1.093 39.703 40.800 -0.006 0.000 1.091 80 D HN 0.759 nan 8.370 nan 0.000 0.429 81 G N -2.421 106.374 108.800 -0.007 0.000 2.195 81 G HA2 -0.075 3.885 3.960 0.000 0.000 0.224 81 G HA3 -0.075 3.885 3.960 0.000 0.000 0.224 81 G C 0.318 175.211 174.900 -0.012 0.000 0.990 81 G CA 0.418 45.512 45.100 -0.010 0.000 0.639 81 G HN 1.388 nan 8.290 nan 0.000 0.514 82 V N -1.525 118.383 119.914 -0.011 0.000 3.001 82 V HA 0.927 5.047 4.120 0.000 0.000 0.314 82 V C -0.309 175.779 176.094 -0.010 0.000 1.099 82 V CA -1.071 61.221 62.300 -0.013 0.000 0.989 82 V CB 2.490 34.304 31.823 -0.015 0.000 1.040 82 V HN 0.948 nan 8.190 nan 0.000 0.434 83 I N 2.741 123.305 120.570 -0.010 0.000 2.569 83 I HA 0.663 4.833 4.170 0.000 0.000 0.290 83 I C -1.279 174.833 176.117 -0.007 0.000 1.088 83 I CA -0.772 60.524 61.300 -0.007 0.000 1.047 83 I CB 1.585 39.583 38.000 -0.004 0.000 1.237 83 I HN 0.762 nan 8.210 nan 0.000 0.421 84 I N 6.413 126.980 120.570 -0.005 0.000 2.693 84 I HA 0.452 4.622 4.170 0.000 0.000 0.303 84 I C -0.800 175.317 176.117 -0.001 0.000 1.025 84 I CA -0.668 60.629 61.300 -0.004 0.000 1.086 84 I CB 2.027 40.024 38.000 -0.005 0.000 1.268 84 I HN 0.537 nan 8.210 nan 0.000 0.440 85 Q N 5.468 125.268 119.800 0.001 0.000 2.275 85 Q HA 0.400 4.740 4.340 0.000 0.000 0.266 85 Q C -1.484 174.520 176.000 0.006 0.000 1.002 85 Q CA -0.853 54.953 55.803 0.005 0.000 0.761 85 Q CB 1.829 30.572 28.738 0.008 0.000 1.255 85 Q HN 0.499 nan 8.270 nan 0.000 0.446 86 M N 4.517 124.121 119.600 0.007 0.000 2.241 86 M HA 0.215 4.695 4.480 0.000 0.000 0.335 86 M C -1.522 174.785 176.300 0.012 0.000 1.122 86 M CA -2.298 53.006 55.300 0.008 0.000 1.164 86 M CB 0.054 32.658 32.600 0.007 0.000 1.459 86 M HN 0.497 nan 8.290 nan 0.000 0.461 87 P HA -0.195 nan 4.420 nan 0.000 0.219 87 P C 0.563 177.874 177.300 0.018 0.000 1.146 87 P CA 1.531 64.642 63.100 0.017 0.000 0.808 87 P CB -0.193 31.517 31.700 0.017 0.000 0.779 88 D N 0.614 121.024 120.400 0.015 0.000 2.317 88 D HA -0.136 4.504 4.640 0.000 0.000 0.211 88 D C 1.071 177.381 176.300 0.017 0.000 0.966 88 D CA 0.583 54.593 54.000 0.015 0.000 0.876 88 D CB -0.330 40.477 40.800 0.012 0.000 0.927 88 D HN 0.408 nan 8.370 nan 0.000 0.519 89 E N 1.296 121.506 120.200 0.017 0.000 2.437 89 E HA 0.063 4.413 4.350 0.000 0.000 0.195 89 E C 0.137 176.749 176.600 0.021 0.000 1.029 89 E CA -0.665 55.745 56.400 0.017 0.000 0.948 89 E CB -0.091 29.617 29.700 0.014 0.000 1.082 89 E HN 0.238 nan 8.360 nan 0.000 0.456 90 R N 1.709 122.225 120.500 0.026 0.000 2.221 90 R HA 0.359 4.699 4.340 0.000 0.000 0.327 90 R C -2.418 173.906 176.300 0.039 0.000 1.033 90 R CA -2.142 53.977 56.100 0.033 0.000 0.887 90 R CB 0.069 30.391 30.300 0.037 0.000 1.057 90 R HN -0.136 nan 8.270 nan 0.000 0.455 91 P HA -0.010 nan 4.420 nan 0.000 0.264 91 P C -0.500 176.839 177.300 0.064 0.000 1.183 91 P CA 0.302 63.430 63.100 0.046 0.000 0.763 91 P CB 0.609 32.333 31.700 0.040 0.000 0.807 92 I N 3.908 124.517 120.570 0.065 0.000 2.382 92 I HA 0.228 4.398 4.170 0.000 0.000 0.285 92 I C -0.228 175.947 176.117 0.097 0.000 1.007 92 I CA -0.705 60.644 61.300 0.082 0.000 1.142 92 I CB 0.992 39.028 38.000 0.059 0.000 1.289 92 I HN 0.063 nan 8.210 nan 0.000 0.453 93 L N 6.949 128.262 121.223 0.151 0.000 2.342 93 L HA 0.574 4.914 4.340 0.000 0.000 0.271 93 L C -0.005 177.015 176.870 0.250 0.000 1.008 93 L CA -0.619 54.330 54.840 0.182 0.000 0.818 93 L CB 1.468 43.637 42.059 0.184 0.000 1.296 93 L HN 0.415 nan 8.230 nan 0.000 0.427 94 K N 0.224 120.745 120.400 0.201 0.000 2.288 94 K HA 0.870 5.190 4.320 0.000 0.000 0.234 94 K C -0.251 176.512 176.600 0.272 0.000 1.037 94 K CA -0.906 55.481 56.287 0.168 0.000 0.914 94 K CB 1.619 34.172 32.500 0.088 0.000 1.197 94 K HN 0.773 nan 8.250 nan 0.000 0.471 95 G N 0.318 109.251 108.800 0.222 0.000 2.954 95 G HA2 0.526 4.486 3.960 0.000 0.000 0.290 95 G HA3 0.526 4.486 3.960 0.000 0.000 0.290 95 G C -0.430 174.625 174.900 0.259 0.000 1.574 95 G CA -0.425 44.867 45.100 0.320 0.000 1.088 95 G HN 0.573 nan 8.290 nan 0.000 0.557 101 D N 1.270 121.415 120.400 -0.425 0.000 2.339 101 D HA 0.532 5.172 4.640 0.000 0.000 0.256 101 D C -0.121 175.799 176.300 -0.634 0.000 1.214 101 D CA 0.794 54.586 54.000 -0.347 0.000 0.877 101 D CB 0.690 41.356 40.800 -0.223 0.000 1.111 101 D HN 0.579 nan 8.370 nan 0.000 0.478 102 Y N 1.127 121.238 120.300 -0.316 0.000 2.607 102 Y HA 0.224 4.775 4.550 0.000 0.000 0.276 102 Y C -0.256 175.060 175.900 -0.973 0.000 1.117 102 Y CA 0.010 57.693 58.100 -0.694 0.000 1.273 102 Y CB 0.454 38.398 38.460 -0.860 0.000 1.282 102 Y HN 0.331 nan 8.280 nan 0.000 0.514 103 Y N -1.087 119.195 120.300 -0.030 0.000 2.571 103 Y HA 0.516 5.066 4.550 0.000 0.000 0.341 103 Y C -0.882 174.792 175.900 -0.376 0.000 1.076 103 Y CA -2.364 55.596 58.100 -0.234 0.000 1.029 103 Y CB 1.721 39.934 38.460 -0.412 0.000 1.308 103 Y HN -0.323 nan 8.280 nan 0.000 0.461 104 V N -0.067 119.719 119.914 -0.213 0.000 2.483 104 V HA 0.626 4.746 4.120 0.000 0.000 0.297 104 V C -1.851 174.112 176.094 -0.218 0.000 1.027 104 V CA -0.918 61.273 62.300 -0.182 0.000 0.855 104 V CB 0.846 32.639 31.823 -0.050 0.000 0.995 104 V HN 0.662 nan 8.190 nan 0.000 0.424 105 Y N 3.923 124.293 120.300 0.118 0.000 2.367 105 Y HA 0.549 5.099 4.550 0.000 0.000 0.342 105 Y C 0.380 176.320 175.900 0.067 0.000 0.979 105 Y CA -0.420 57.735 58.100 0.092 0.000 1.161 105 Y CB 1.045 39.552 38.460 0.078 0.000 1.155 105 Y HN 0.720 nan 8.280 nan 0.000 0.503 106 N N 2.551 121.363 118.700 0.187 0.000 2.485 106 N HA 0.264 5.004 4.740 0.000 0.000 0.243 106 N C -1.356 174.226 175.510 0.118 0.000 0.987 106 N CA -0.391 52.733 53.050 0.122 0.000 0.940 106 N CB 0.627 39.164 38.487 0.085 0.000 1.122 106 N HN 0.501 nan 8.380 nan 0.000 0.509 107 C N 3.447 122.808 119.300 0.102 0.000 2.555 107 C HA 0.243 4.703 4.460 0.000 0.000 0.385 107 C C 1.079 176.100 174.990 0.052 0.000 1.296 107 C CA -0.869 58.193 59.018 0.073 0.000 1.757 107 C CB -1.573 26.200 27.740 0.055 0.000 2.445 107 C HN 0.559 nan 8.230 nan 0.000 0.571 108 L N 3.012 124.264 121.223 0.047 0.000 2.490 108 L HA 0.380 4.720 4.340 0.000 0.000 0.245 108 L C 0.785 177.669 176.870 0.023 0.000 1.185 108 L CA -0.518 54.343 54.840 0.034 0.000 0.813 108 L CB 0.037 42.117 42.059 0.035 0.000 1.233 108 L HN 0.352 nan 8.230 nan 0.000 0.489 109 V N 1.500 121.423 119.914 0.015 0.000 2.720 109 V HA -0.019 4.101 4.120 0.000 0.000 0.307 109 V C 0.313 176.411 176.094 0.007 0.000 1.071 109 V CA 0.695 63.000 62.300 0.008 0.000 1.199 109 V CB 0.172 31.996 31.823 0.002 0.000 0.900 109 V HN 0.637 nan 8.190 nan 0.000 0.494 110 R N 3.267 123.771 120.500 0.006 0.000 2.867 110 R HA 0.700 5.040 4.340 0.000 0.000 0.268 110 R C -0.939 175.363 176.300 0.004 0.000 1.014 110 R CA -0.645 55.458 56.100 0.006 0.000 0.946 110 R CB 2.227 32.530 30.300 0.006 0.000 1.208 110 R HN 0.712 nan 8.270 nan 0.000 0.477 111 T N -0.509 114.048 114.554 0.004 0.000 2.923 111 T HA 0.228 4.578 4.350 0.000 0.000 0.311 111 T C 0.127 174.831 174.700 0.006 0.000 1.183 111 T CA -0.683 61.419 62.100 0.004 0.000 1.020 111 T CB 1.642 70.511 68.868 0.001 0.000 1.165 111 T HN 0.558 nan 8.240 nan 0.000 0.482 112 K N 1.479 121.882 120.400 0.005 0.000 2.280 112 K HA 0.049 4.369 4.320 0.000 0.000 0.202 112 K C 1.864 178.469 176.600 0.008 0.000 1.047 112 K CA 0.677 56.968 56.287 0.007 0.000 0.942 112 K CB 0.099 32.603 32.500 0.006 0.000 0.739 112 K HN 0.319 nan 8.250 nan 0.000 0.457 113 R N -0.034 120.471 120.500 0.007 0.000 2.307 113 R HA 0.064 4.404 4.340 0.000 0.000 0.199 113 R C 0.356 176.662 176.300 0.011 0.000 1.000 113 R CA 0.423 56.527 56.100 0.007 0.000 1.023 113 R CB 0.437 30.739 30.300 0.004 0.000 0.908 113 R HN 0.048 nan 8.270 nan 0.000 0.473 114 A N 0.444 123.272 122.820 0.013 0.000 3.464 114 A HA 0.361 4.681 4.320 0.000 0.000 0.243 114 A C -2.134 175.465 177.584 0.025 0.000 1.100 114 A CA -0.813 51.237 52.037 0.021 0.000 0.957 114 A CB 0.731 19.742 19.000 0.018 0.000 1.340 114 A HN -0.106 nan 8.150 nan 0.000 0.645 115 P HA -0.276 nan 4.420 nan 0.000 0.218 115 P C 1.890 179.203 177.300 0.022 0.000 1.152 115 P CA 2.375 65.485 63.100 0.018 0.000 0.857 115 P CB 0.219 31.928 31.700 0.016 0.000 0.787 116 S N -1.389 114.332 115.700 0.036 0.000 2.481 116 S HA -0.073 4.397 4.470 0.000 0.000 0.231 116 S C 0.889 175.528 174.600 0.065 0.000 0.996 116 S CA -0.032 58.195 58.200 0.044 0.000 0.942 116 S CB -1.182 62.052 63.200 0.056 0.000 0.768 116 S HN 0.033 nan 8.310 nan 0.000 0.520 117 L N 3.158 124.422 121.223 0.069 0.000 2.485 117 L HA 0.438 4.778 4.340 0.000 0.000 0.279 117 L C -0.928 175.966 176.870 0.039 0.000 1.124 117 L CA 0.077 54.960 54.840 0.071 0.000 0.888 117 L CB 0.437 42.520 42.059 0.041 0.000 1.217 117 L HN 0.118 nan 8.230 nan 0.000 0.464 118 V N 8.143 128.081 119.914 0.040 0.000 2.320 118 V HA 0.388 4.508 4.120 0.000 0.000 0.268 118 V C -2.190 173.917 176.094 0.022 0.000 1.021 118 V CA -0.986 61.319 62.300 0.009 0.000 0.813 118 V CB 1.022 32.825 31.823 -0.033 0.000 1.054 118 V HN 0.704 nan 8.190 nan 0.000 0.444 119 P HA 0.585 nan 4.420 nan 0.000 0.290 119 P C -1.107 176.225 177.300 0.054 0.000 1.276 119 P CA -0.291 62.839 63.100 0.050 0.000 0.808 119 P CB 2.013 33.737 31.700 0.040 0.000 0.966 120 L N 2.236 123.505 121.223 0.076 0.000 2.424 120 L HA 0.522 4.862 4.340 0.000 0.000 0.258 120 L C -0.376 176.562 176.870 0.113 0.000 0.995 120 L CA -1.341 53.564 54.840 0.107 0.000 0.821 120 L CB 2.465 44.616 42.059 0.153 0.000 1.383 120 L HN 0.008 nan 8.230 nan 0.000 0.410 121 V N 2.791 122.775 119.914 0.118 0.000 2.277 121 V HA 0.254 4.374 4.120 0.000 0.000 0.269 121 V C -0.010 176.152 176.094 0.113 0.000 1.036 121 V CA -0.554 61.804 62.300 0.097 0.000 0.821 121 V CB 1.443 33.312 31.823 0.077 0.000 1.052 121 V HN 0.432 nan 8.190 nan 0.000 0.462 122 V N 4.092 124.076 119.914 0.116 0.000 2.432 122 V HA 0.291 4.411 4.120 0.000 0.000 0.271 122 V C 0.136 176.281 176.094 0.085 0.000 1.046 122 V CA -0.554 61.817 62.300 0.117 0.000 0.945 122 V CB 1.189 33.124 31.823 0.186 0.000 0.992 122 V HN 0.705 nan 8.190 nan 0.000 0.471 123 D N 3.965 124.400 120.400 0.058 0.000 2.313 123 D HA 0.259 4.899 4.640 0.000 0.000 0.239 123 D C -0.278 176.092 176.300 0.116 0.000 1.142 123 D CA -0.054 53.980 54.000 0.058 0.000 0.847 123 D CB 2.007 42.819 40.800 0.020 0.000 1.082 123 D HN 0.293 nan 8.370 nan 0.000 0.480 124 V N 4.518 124.529 119.914 0.161 0.000 2.353 124 V HA 0.095 4.215 4.120 0.000 0.000 0.264 124 V C 1.500 177.644 176.094 0.084 0.000 1.049 124 V CA -0.271 62.181 62.300 0.254 0.000 0.896 124 V CB 0.832 32.859 31.823 0.341 0.000 1.025 124 V HN 0.454 nan 8.190 nan 0.000 0.475 125 L N 3.087 124.294 121.223 -0.026 0.000 2.558 125 L HA 0.147 4.487 4.340 0.000 0.000 0.225 125 L C 1.254 178.060 176.870 -0.107 0.000 1.128 125 L CA 0.588 55.376 54.840 -0.087 0.000 0.868 125 L CB 0.133 42.103 42.059 -0.148 0.000 1.006 125 L HN 0.723 nan 8.230 nan 0.000 0.454 126 T N -0.967 113.531 114.554 -0.093 0.000 2.823 126 T HA 0.276 4.626 4.350 0.000 0.000 0.279 126 T C -0.387 174.323 174.700 0.018 0.000 0.998 126 T CA -0.773 61.293 62.100 -0.057 0.000 0.994 126 T CB 1.350 70.198 68.868 -0.033 0.000 0.960 126 T HN 0.215 nan 8.240 nan 0.000 0.448 127 D N 2.813 123.223 120.400 0.017 0.000 2.980 127 D HA 0.171 4.811 4.640 0.000 0.000 0.333 127 D C -0.288 176.035 176.300 0.038 0.000 1.356 127 D CA -0.572 53.453 54.000 0.042 0.000 0.847 127 D CB -0.481 40.341 40.800 0.036 0.000 1.122 127 D HN 0.486 nan 8.370 nan 0.000 0.475 128 N N 0.939 119.657 118.700 0.031 0.000 2.716 128 N HA 0.295 5.035 4.740 0.000 0.000 0.253 128 N C -2.133 173.372 175.510 -0.010 0.000 1.170 128 N CA -1.707 51.356 53.050 0.021 0.000 0.807 128 N CB 1.896 40.397 38.487 0.024 0.000 1.183 128 N HN -0.285 nan 8.380 nan 0.000 0.524 129 P HA -0.227 nan 4.420 nan 0.000 0.222 129 P C 0.344 177.577 177.300 -0.112 0.000 1.154 129 P CA 1.359 64.322 63.100 -0.228 0.000 0.874 129 P CB 0.303 31.820 31.700 -0.305 0.000 0.787 130 D N -1.167 119.209 120.400 -0.039 0.000 2.097 130 D HA -0.157 4.483 4.640 0.000 0.000 0.195 130 D C 1.740 178.037 176.300 -0.004 0.000 0.989 130 D CA 1.030 55.023 54.000 -0.012 0.000 0.827 130 D CB -1.032 39.769 40.800 0.001 0.000 0.966 130 D HN 0.168 nan 8.370 nan 0.000 0.456 131 D N 0.885 121.290 120.400 0.008 0.000 2.126 131 D HA -0.137 4.503 4.640 0.000 0.000 0.190 131 D C 0.553 176.838 176.300 -0.025 0.000 1.001 131 D CA 1.195 55.209 54.000 0.023 0.000 0.841 131 D CB -0.380 40.482 40.800 0.104 0.000 0.949 131 D HN 0.119 nan 8.370 nan 0.000 0.446 132 A N 2.122 124.935 122.820 -0.012 0.000 2.468 132 A HA -0.221 4.099 4.320 0.000 0.000 0.295 132 A C 0.935 178.521 177.584 0.003 0.000 0.906 132 A CA 0.839 52.869 52.037 -0.012 0.000 1.156 132 A CB -0.250 18.741 19.000 -0.014 0.000 0.738 132 A HN 0.251 nan 8.150 nan 0.000 0.393 133 K N 1.366 121.727 120.400 -0.066 0.000 3.045 133 K HA 0.564 4.884 4.320 0.000 0.000 0.355 133 K C -0.321 176.362 176.600 0.137 0.000 1.033 133 K CA 0.201 56.464 56.287 -0.040 0.000 1.253 133 K CB 0.212 32.642 32.500 -0.117 0.000 1.198 133 K HN 0.634 nan 8.250 nan 0.000 0.487 134 F N 1.292 121.154 119.950 -0.147 0.000 2.701 134 F HA 0.046 4.573 4.527 0.000 0.000 0.310 134 F C -1.643 174.061 175.800 -0.159 0.000 0.975 134 F CA -1.001 56.912 58.000 -0.145 0.000 1.118 134 F CB 0.956 39.900 39.000 -0.093 0.000 1.399 134 F HN 0.583 nan 8.300 nan 0.000 0.662 135 N N 2.298 120.921 118.700 -0.129 0.000 2.400 135 N HA 0.228 4.968 4.740 0.000 0.000 0.288 135 N C 0.692 176.156 175.510 -0.077 0.000 1.024 135 N CA 0.047 53.025 53.050 -0.120 0.000 0.894 135 N CB 1.911 40.262 38.487 -0.227 0.000 1.173 135 N HN 0.551 nan 8.380 nan 0.000 0.487 136 S N 1.333 117.034 115.700 0.003 0.000 2.428 136 S HA -0.015 4.455 4.470 0.000 0.000 0.240 136 S C 1.008 175.621 174.600 0.021 0.000 1.036 136 S CA 0.746 58.968 58.200 0.037 0.000 1.009 136 S CB -0.994 62.221 63.200 0.026 0.000 0.803 136 S HN 1.413 nan 8.310 nan 0.000 0.486 137 G N 0.547 109.308 108.800 -0.065 0.000 2.535 137 G HA2 0.218 4.178 3.960 0.000 0.000 0.662 137 G HA3 0.218 4.178 3.960 0.000 0.000 0.662 137 G C -0.953 173.944 174.900 -0.004 0.000 1.417 137 G CA -0.801 44.253 45.100 -0.076 0.000 0.866 137 G HN 0.395 nan 8.290 nan 0.000 0.647 138 H N 0.245 119.385 119.070 0.117 0.000 2.607 138 H HA 0.637 5.193 4.556 0.000 0.000 0.367 138 H C 0.756 176.109 175.328 0.041 0.000 1.181 138 H CA 0.343 56.424 56.048 0.055 0.000 1.402 138 H CB 1.450 31.219 29.762 0.012 0.000 1.474 138 H HN 1.068 nan 8.280 nan 0.000 0.596 139 A N 1.211 124.142 122.820 0.186 0.000 2.341 139 A HA 0.588 4.908 4.320 0.000 0.000 0.326 139 A C 0.619 178.201 177.584 -0.003 0.000 1.402 139 A CA 0.237 52.353 52.037 0.131 0.000 0.957 139 A CB -0.270 18.838 19.000 0.180 0.000 1.151 139 A HN 1.014 nan 8.150 nan 0.000 0.533 140 G N 2.052 110.768 108.800 -0.140 0.000 2.402 140 G HA2 0.050 4.010 3.960 0.000 0.000 0.666 140 G HA3 0.050 4.010 3.960 0.000 0.000 0.666 140 G C -1.244 173.481 174.900 -0.291 0.000 1.402 140 G CA -1.176 43.806 45.100 -0.197 0.000 0.920 140 G HN 0.682 nan 8.290 nan 0.000 0.651 141 N N 0.388 118.784 118.700 -0.507 0.000 2.515 141 N HA 0.485 5.225 4.740 0.000 0.000 0.279 141 N C -0.251 174.930 175.510 -0.548 0.000 1.164 141 N CA -0.070 52.587 53.050 -0.655 0.000 0.982 141 N CB 2.031 40.052 38.487 -0.777 0.000 1.170 141 N HN 0.751 nan 8.380 nan 0.000 0.474 142 E N 0.650 120.606 120.200 -0.406 0.000 2.248 142 E HA 0.320 4.670 4.350 0.000 0.000 0.267 142 E C -1.560 175.085 176.600 0.074 0.000 0.877 142 E CA -0.573 55.785 56.400 -0.070 0.000 0.759 142 E CB 1.374 31.042 29.700 -0.053 0.000 1.182 142 E HN 0.345 nan 8.360 nan 0.000 0.418 143 F N 4.845 124.914 119.950 0.198 0.000 2.443 143 F HA 0.575 5.103 4.527 0.000 0.000 0.335 143 F C -1.844 174.009 175.800 0.087 0.000 1.104 143 F CA -0.637 57.479 58.000 0.194 0.000 1.013 143 F CB 0.725 39.859 39.000 0.224 0.000 1.136 143 F HN 0.362 nan 8.300 nan 0.000 0.470 144 L N 6.304 126.962 121.223 -0.941 0.000 2.388 144 L HA 0.579 4.919 4.340 0.000 0.000 0.264 144 L C -1.665 174.714 176.870 -0.819 0.000 0.998 144 L CA -0.611 53.793 54.840 -0.727 0.000 0.817 144 L CB 2.134 43.937 42.059 -0.426 0.000 1.338 144 L HN 0.636 nan 8.230 nan 0.000 0.414 145 F N 2.316 121.907 119.950 -0.599 0.000 2.653 145 F HA 0.567 5.094 4.527 0.000 0.000 0.327 145 F C -0.932 174.745 175.800 -0.205 0.000 1.195 145 F CA -0.782 57.010 58.000 -0.346 0.000 0.993 145 F CB 1.303 40.190 39.000 -0.188 0.000 1.259 145 F HN 0.085 nan 8.300 nan 0.000 0.478 146 V N 7.908 127.436 119.914 -0.644 0.000 2.470 146 V HA 0.074 4.194 4.120 0.000 0.000 0.276 146 V C 0.931 176.713 176.094 -0.521 0.000 1.040 146 V CA 0.270 62.294 62.300 -0.460 0.000 1.008 146 V CB 1.074 32.684 31.823 -0.356 0.000 0.990 146 V HN 0.945 nan 8.190 nan 0.000 0.477 147 L N 3.445 124.542 121.223 -0.210 0.000 2.408 147 L HA 0.337 4.678 4.340 0.000 0.000 0.215 147 L C 0.779 177.617 176.870 -0.054 0.000 1.081 147 L CA 0.811 55.612 54.840 -0.066 0.000 0.840 147 L CB 0.482 42.583 42.059 0.069 0.000 1.002 147 L HN 0.690 nan 8.230 nan 0.000 0.468 148 E N -2.011 118.151 120.200 -0.063 0.000 2.372 148 E HA 0.479 4.829 4.350 0.000 0.000 0.279 148 E C -0.359 176.217 176.600 -0.040 0.000 0.946 148 E CA -0.048 56.330 56.400 -0.038 0.000 0.769 148 E CB 2.058 31.752 29.700 -0.010 0.000 1.230 148 E HN 0.102 nan 8.360 nan 0.000 0.442 149 G N 1.868 110.649 108.800 -0.030 0.000 2.697 149 G HA2 -0.291 3.669 3.960 0.000 0.000 0.240 149 G HA3 -0.291 3.669 3.960 0.000 0.000 0.240 149 G C -0.523 174.359 174.900 -0.029 0.000 1.346 149 G CA 0.180 45.268 45.100 -0.019 0.000 0.887 149 G HN 0.616 nan 8.290 nan 0.000 0.569 150 E N -0.702 119.495 120.200 -0.006 0.000 2.187 150 E HA 0.586 4.936 4.350 0.000 0.000 0.268 150 E C -0.136 176.484 176.600 0.032 0.000 0.896 150 E CA -1.046 55.353 56.400 -0.001 0.000 0.766 150 E CB 0.799 30.505 29.700 0.009 0.000 1.142 150 E HN 0.447 nan 8.360 nan 0.000 0.408 151 I N 3.552 124.136 120.570 0.022 0.000 2.412 151 I HA 0.203 4.373 4.170 0.000 0.000 0.296 151 I C -0.360 175.849 176.117 0.153 0.000 0.987 151 I CA -0.516 60.830 61.300 0.077 0.000 1.180 151 I CB 1.396 39.386 38.000 -0.016 0.000 1.340 151 I HN 0.718 nan 8.210 nan 0.000 0.455 152 H N 6.170 125.312 119.070 0.120 0.000 2.638 152 H HA 0.424 4.980 4.556 0.000 0.000 0.303 152 H C -0.708 174.742 175.328 0.202 0.000 1.034 152 H CA -0.821 55.310 56.048 0.139 0.000 1.225 152 H CB 1.238 31.075 29.762 0.125 0.000 1.394 152 H HN 0.518 nan 8.280 nan 0.000 0.477 153 M N 4.608 124.486 119.600 0.464 0.000 2.367 153 M HA 0.378 4.858 4.480 0.000 0.000 0.339 153 M C -1.402 175.233 176.300 0.558 0.000 1.177 153 M CA -0.090 55.483 55.300 0.454 0.000 1.068 153 M CB 0.929 33.710 32.600 0.302 0.000 1.602 153 M HN 0.582 nan 8.290 nan 0.000 0.457 154 K N 3.277 123.954 120.400 0.461 0.000 2.502 154 K HA 0.693 5.013 4.320 0.000 0.000 0.257 154 K C -2.007 174.844 176.600 0.419 0.000 0.938 154 K CA -0.595 55.918 56.287 0.378 0.000 0.819 154 K CB 2.322 34.974 32.500 0.254 0.000 1.333 154 K HN 0.868 nan 8.250 nan 0.000 0.434 155 W N 0.003 121.392 121.300 0.148 0.000 3.066 155 W HA 0.662 5.322 4.660 0.000 0.000 0.330 155 W C -0.194 176.469 176.519 0.240 0.000 1.253 155 W CA -0.241 57.189 57.345 0.142 0.000 1.187 155 W CB 0.231 29.730 29.460 0.065 0.000 1.434 155 W HN 0.919 nan 8.180 nan 0.000 0.572 156 G N 1.143 110.194 108.800 0.417 0.000 2.527 156 G HA2 -0.155 3.805 3.960 0.000 0.000 0.227 156 G HA3 -0.155 3.805 3.960 0.000 0.000 0.227 156 G C -0.658 174.375 174.900 0.222 0.000 1.291 156 G CA -0.034 45.210 45.100 0.240 0.000 0.904 156 G HN 1.172 nan 8.290 nan 0.000 0.577 157 D N 1.104 121.548 120.400 0.072 0.000 2.581 157 D HA 0.196 4.836 4.640 0.000 0.000 0.238 157 D C 2.015 178.212 176.300 -0.172 0.000 1.145 157 D CA 1.084 55.072 54.000 -0.021 0.000 0.866 157 D CB 0.549 41.317 40.800 -0.053 0.000 1.151 157 D HN 0.756 nan 8.370 nan 0.000 0.500 158 K N 3.387 123.573 120.400 -0.357 0.000 2.160 158 K HA -0.209 4.111 4.320 0.000 0.000 0.206 158 K C 0.727 176.888 176.600 -0.732 0.000 1.047 158 K CA 0.971 56.641 56.287 -1.028 0.000 0.930 158 K CB -0.138 31.937 32.500 -0.708 0.000 0.720 158 K HN 0.419 nan 8.250 nan 0.000 0.450 159 E N 1.646 121.629 120.200 -0.362 0.000 4.032 159 E HA -0.104 4.246 4.350 0.000 0.000 0.574 159 E C 0.718 177.202 176.600 -0.192 0.000 0.258 159 E CA 0.688 56.946 56.400 -0.237 0.000 3.629 159 E CB -1.182 28.428 29.700 -0.149 0.000 2.366 159 E HN 0.434 nan 8.360 nan 0.000 0.316 160 N N 4.206 122.832 118.700 -0.122 0.000 2.360 160 N HA 0.045 4.785 4.740 0.000 0.000 0.292 160 N C -2.085 173.365 175.510 -0.099 0.000 1.330 160 N CA -0.419 52.576 53.050 -0.093 0.000 1.009 160 N CB -1.156 nan 38.487 nan 0.000 1.419 160 N HN 0.100 nan 8.380 nan 0.000 0.487 161 P HA 0.420 nan 4.420 nan 0.000 0.287 161 P C -0.963 176.203 177.300 -0.223 0.000 1.296 161 P CA -0.558 62.498 63.100 -0.073 0.000 0.811 161 P CB 1.009 32.800 31.700 0.152 0.000 1.211 162 K N 0.918 121.000 120.400 -0.531 0.000 2.130 162 K HA 0.435 4.755 4.320 0.000 0.000 0.268 162 K C 0.006 176.096 176.600 -0.850 0.000 0.983 162 K CA -0.266 55.470 56.287 -0.917 0.000 0.893 162 K CB 1.364 32.751 32.500 -1.854 0.000 1.066 162 K HN 0.490 nan 8.250 nan 0.000 0.450 163 E N 0.203 120.136 120.200 -0.444 0.000 2.343 163 E HA 0.702 5.052 4.350 0.000 0.000 0.270 163 E C -1.401 175.264 176.600 0.107 0.000 0.895 163 E CA -0.989 55.382 56.400 -0.048 0.000 0.767 163 E CB 2.346 32.087 29.700 0.068 0.000 1.248 163 E HN 0.633 nan 8.360 nan 0.000 0.440 164 A N 2.087 125.043 122.820 0.227 0.000 2.589 164 A HA 0.530 4.850 4.320 0.000 0.000 0.296 164 A C -1.719 175.885 177.584 0.033 0.000 1.062 164 A CA -0.664 51.472 52.037 0.165 0.000 0.686 164 A CB 1.023 20.211 19.000 0.313 0.000 1.282 164 A HN 0.493 nan 8.150 nan 0.000 0.404 165 L N 2.356 123.560 121.223 -0.032 0.000 2.265 165 L HA 0.434 4.774 4.340 0.000 0.000 0.289 165 L C -0.957 175.902 176.870 -0.018 0.000 1.033 165 L CA -0.353 54.454 54.840 -0.055 0.000 0.814 165 L CB 1.048 43.059 42.059 -0.078 0.000 1.203 165 L HN 0.599 nan 8.230 nan 0.000 0.423 166 L N 6.661 127.875 121.223 -0.015 0.000 2.262 166 L HA 0.455 4.795 4.340 0.000 0.000 0.288 166 L C -2.008 174.822 176.870 -0.068 0.000 1.035 166 L CA -1.708 53.102 54.840 -0.050 0.000 0.820 166 L CB 1.315 43.327 42.059 -0.078 0.000 1.204 166 L HN 0.350 nan 8.230 nan 0.000 0.424 167 P HA 0.125 nan 4.420 nan 0.000 0.276 167 P C -0.371 176.851 177.300 -0.131 0.000 1.261 167 P CA -0.479 62.575 63.100 -0.078 0.000 0.800 167 P CB 0.592 32.259 31.700 -0.055 0.000 1.066 168 T N 0.501 114.981 114.554 -0.124 0.000 2.871 168 T HA 0.314 4.664 4.350 0.000 0.000 0.296 168 T C 1.355 175.924 174.700 -0.219 0.000 0.998 168 T CA 1.707 63.702 62.100 -0.176 0.000 1.162 168 T CB -0.660 68.143 68.868 -0.109 0.000 0.947 168 T HN 0.828 nan 8.240 nan 0.000 0.536 169 G N 2.147 110.696 108.800 -0.418 0.000 2.232 169 G HA2 -0.071 3.889 3.960 0.000 0.000 0.226 169 G HA3 -0.071 3.889 3.960 0.000 0.000 0.226 169 G C 0.320 174.987 174.900 -0.387 0.000 0.996 169 G CA -0.140 44.709 45.100 -0.418 0.000 0.626 169 G HN 1.150 nan 8.290 nan 0.000 0.509 170 A N 0.547 123.174 122.820 -0.321 0.000 2.425 170 A HA 0.701 5.021 4.320 0.000 0.000 0.249 170 A C 0.830 178.293 177.584 -0.201 0.000 1.084 170 A CA 1.148 53.074 52.037 -0.185 0.000 0.781 170 A CB 0.390 19.305 19.000 -0.141 0.000 1.019 170 A HN 1.950 nan 8.150 nan 0.000 0.490 171 S N 1.886 117.577 115.700 -0.015 0.000 2.621 171 S HA 0.831 5.301 4.470 0.000 0.000 0.302 171 S C -0.412 174.174 174.600 -0.023 0.000 1.093 171 S CA -0.659 57.570 58.200 0.049 0.000 1.017 171 S CB 1.473 64.888 63.200 0.359 0.000 1.077 171 S HN 1.059 nan 8.310 nan 0.000 0.517 172 M N 2.070 121.604 119.600 -0.110 0.000 2.520 172 M HA 0.652 5.132 4.480 0.000 0.000 0.280 172 M C -2.460 173.861 176.300 0.036 0.000 1.232 172 M CA -0.792 54.464 55.300 -0.074 0.000 0.892 172 M CB 2.078 34.560 32.600 -0.197 0.000 1.728 172 M HN 0.868 nan 8.290 nan 0.000 0.475 173 F N 3.898 123.802 119.950 -0.076 0.000 2.518 173 F HA 0.766 5.293 4.527 0.000 0.000 0.323 173 F C -1.979 173.728 175.800 -0.156 0.000 1.129 173 F CA -0.527 57.463 58.000 -0.017 0.000 0.920 173 F CB 1.579 40.616 39.000 0.061 0.000 1.160 173 F HN 0.247 nan 8.300 nan 0.000 0.440 174 V N 5.851 125.240 119.914 -0.875 0.000 2.444 174 V HA 0.290 4.410 4.120 0.000 0.000 0.294 174 V C -0.167 175.324 176.094 -1.006 0.000 1.022 174 V CA -0.840 60.982 62.300 -0.797 0.000 0.850 174 V CB 1.470 32.873 31.823 -0.701 0.000 0.992 174 V HN 0.819 nan 8.190 nan 0.000 0.426 175 E N 2.819 122.606 120.200 -0.690 0.000 2.373 175 E HA 0.451 4.801 4.350 0.000 0.000 0.263 175 E C 0.476 176.871 176.600 -0.342 0.000 1.073 175 E CA 0.025 56.150 56.400 -0.458 0.000 0.894 175 E CB 0.884 30.530 29.700 -0.090 0.000 1.008 175 E HN 0.872 nan 8.360 nan 0.000 0.420 176 E N 2.402 122.387 120.200 -0.358 0.000 2.452 176 E HA -0.082 4.268 4.350 0.000 0.000 0.261 176 E C -0.057 176.250 176.600 -0.487 0.000 0.987 176 E CA 0.469 56.575 56.400 -0.490 0.000 0.926 176 E CB -0.196 29.072 29.700 -0.720 0.000 0.934 176 E HN 0.780 nan 8.360 nan 0.000 0.452 177 H N -1.591 117.474 119.070 -0.008 0.000 3.257 177 H HA -0.140 4.416 4.556 0.000 0.000 0.222 177 H C -0.287 175.058 175.328 0.028 0.000 1.143 177 H CA 0.680 56.734 56.048 0.011 0.000 1.152 177 H CB -2.447 27.326 29.762 0.018 0.000 1.188 177 H HN 0.450 nan 8.280 nan 0.000 0.315 178 V N 3.974 123.932 119.914 0.073 0.000 2.350 178 V HA 0.294 4.414 4.120 0.000 0.000 0.276 178 V C -1.519 174.679 176.094 0.173 0.000 1.028 178 V CA -1.193 61.172 62.300 0.108 0.000 0.860 178 V CB 2.068 33.911 31.823 0.033 0.000 0.990 178 V HN 0.001 nan 8.190 nan 0.000 0.453 179 P HA 0.312 nan 4.420 nan 0.000 0.274 179 P C -1.061 176.414 177.300 0.291 0.000 1.237 179 P CA 0.262 63.502 63.100 0.233 0.000 0.793 179 P CB 0.909 32.785 31.700 0.294 0.000 0.977 180 H N -1.602 117.312 119.070 -0.260 0.000 2.932 180 H HA 0.771 5.327 4.556 0.000 0.000 0.307 180 H C -1.877 173.012 175.328 -0.732 0.000 1.391 180 H CA -1.234 54.569 56.048 -0.409 0.000 1.130 180 H CB 0.995 30.686 29.762 -0.119 0.000 1.836 180 H HN 0.649 nan 8.280 nan 0.000 0.522 181 A N 1.007 123.499 122.820 -0.546 0.000 2.534 181 A HA 0.506 4.827 4.320 0.000 0.000 0.300 181 A C -1.738 175.731 177.584 -0.190 0.000 1.054 181 A CA -0.781 50.905 52.037 -0.586 0.000 0.858 181 A CB 0.450 18.999 19.000 -0.752 0.000 1.333 181 A HN 0.654 nan 8.150 nan 0.000 0.391 182 F N 0.489 120.436 119.950 -0.005 0.000 2.598 182 F HA 0.980 5.507 4.527 0.000 0.000 0.327 182 F C 0.310 176.219 175.800 0.183 0.000 1.057 182 F CA -0.270 57.784 58.000 0.089 0.000 0.957 182 F CB 1.948 41.000 39.000 0.088 0.000 1.278 182 F HN 0.820 nan 8.300 nan 0.000 0.484 183 T N -1.694 113.106 114.554 0.410 0.000 2.769 183 T HA 0.754 5.104 4.350 0.000 0.000 0.306 183 T C -0.679 174.179 174.700 0.263 0.000 1.400 183 T CA -0.670 61.611 62.100 0.302 0.000 1.007 183 T CB 0.824 69.768 68.868 0.126 0.000 1.392 183 T HN 1.250 nan 8.240 nan 0.000 0.500 184 A N 0.745 123.676 122.820 0.185 0.000 2.386 184 A HA 0.741 5.061 4.320 0.000 0.000 0.246 184 A C 0.988 178.661 177.584 0.148 0.000 1.089 184 A CA -0.147 51.974 52.037 0.140 0.000 0.790 184 A CB -0.744 18.309 19.000 0.088 0.000 1.042 184 A HN 1.778 nan 8.150 nan 0.000 0.497 185 A N 0.702 123.598 122.820 0.127 0.000 2.462 185 A HA 0.437 4.757 4.320 0.000 0.000 0.243 185 A C 0.617 178.270 177.584 0.115 0.000 1.076 185 A CA -0.137 51.984 52.037 0.139 0.000 0.773 185 A CB -0.219 18.830 19.000 0.082 0.000 1.010 185 A HN 0.875 nan 8.150 nan 0.000 0.493 186 K N 1.686 122.171 120.400 0.142 0.000 2.472 186 K HA 0.099 4.419 4.320 0.000 0.000 0.269 186 K C 1.260 177.897 176.600 0.062 0.000 1.056 186 K CA 1.628 57.975 56.287 0.100 0.000 1.158 186 K CB -0.720 31.843 32.500 0.104 0.000 0.821 186 K HN 1.870 nan 8.250 nan 0.000 0.486 187 G N 3.540 112.368 108.800 0.046 0.000 2.379 187 G HA2 -0.318 3.642 3.960 0.000 0.000 0.297 187 G HA3 -0.318 3.642 3.960 0.000 0.000 0.297 187 G C 0.541 175.456 174.900 0.026 0.000 1.004 187 G CA 1.086 46.203 45.100 0.029 0.000 0.921 187 G HN 0.894 nan 8.290 nan 0.000 0.511 188 T N -3.882 110.690 114.554 0.032 0.000 3.054 188 T HA 0.510 4.861 4.350 0.000 0.000 0.255 188 T C 2.158 176.869 174.700 0.018 0.000 1.035 188 T CA 1.257 63.372 62.100 0.025 0.000 0.941 188 T CB 0.739 69.626 68.868 0.032 0.000 1.026 188 T HN 2.088 nan 8.240 nan 0.000 0.533 189 G N 1.892 110.701 108.800 0.015 0.000 5.353 189 G HA2 -0.206 3.754 3.960 0.000 0.000 0.283 189 G HA3 -0.206 3.754 3.960 0.000 0.000 0.283 189 G C 0.229 175.133 174.900 0.006 0.000 1.457 189 G CA 0.437 45.539 45.100 0.005 0.000 0.951 189 G HN 1.848 nan 8.290 nan 0.000 0.731 190 S N -0.905 114.804 115.700 0.014 0.000 2.595 190 S HA 0.939 5.409 4.470 0.000 0.000 0.270 190 S C -0.582 174.035 174.600 0.028 0.000 1.145 190 S CA 0.419 58.633 58.200 0.023 0.000 0.825 190 S CB 1.324 64.528 63.200 0.008 0.000 1.107 190 S HN 2.496 nan 8.310 nan 0.000 0.461 191 A N 0.675 123.521 122.820 0.043 0.000 2.564 191 A HA 0.942 5.262 4.320 0.000 0.000 0.288 191 A C -1.307 176.295 177.584 0.030 0.000 1.164 191 A CA -0.870 51.184 52.037 0.027 0.000 0.712 191 A CB 1.820 20.835 19.000 0.024 0.000 1.303 191 A HN 0.994 nan 8.150 nan 0.000 0.418 192 K N 0.055 120.455 120.400 0.001 0.000 2.468 192 K HA 0.636 4.956 4.320 0.000 0.000 0.252 192 K C -2.179 174.397 176.600 -0.039 0.000 0.932 192 K CA -0.609 55.680 56.287 0.003 0.000 0.794 192 K CB 1.498 34.006 32.500 0.014 0.000 1.241 192 K HN 0.832 nan 8.250 nan 0.000 0.428 193 L N 2.102 123.298 121.223 -0.046 0.000 2.482 193 L HA 0.569 4.910 4.340 0.000 0.000 0.263 193 L C -0.791 176.060 176.870 -0.030 0.000 0.957 193 L CA -0.831 53.955 54.840 -0.090 0.000 0.836 193 L CB 0.809 42.724 42.059 -0.239 0.000 1.324 193 L HN 0.502 nan 8.230 nan 0.000 0.406 194 I N 2.171 122.763 120.570 0.036 0.000 2.519 194 I HA 0.707 4.877 4.170 0.000 0.000 0.287 194 I C 0.460 176.575 176.117 -0.004 0.000 1.047 194 I CA -0.311 61.030 61.300 0.069 0.000 1.381 194 I CB 1.535 39.623 38.000 0.146 0.000 1.417 194 I HN 0.951 nan 8.210 nan 0.000 0.540 195 A N 6.047 128.885 122.820 0.029 0.000 2.398 195 A HA 0.737 5.057 4.320 0.000 0.000 0.301 195 A C -1.100 176.540 177.584 0.093 0.000 1.041 195 A CA -0.437 51.609 52.037 0.015 0.000 0.711 195 A CB 1.649 20.665 19.000 0.028 0.000 1.240 195 A HN 0.405 nan 8.150 nan 0.000 0.420 196 V N 4.051 124.064 119.914 0.163 0.000 2.447 196 V HA 0.314 4.434 4.120 0.000 0.000 0.292 196 V C -0.464 175.809 176.094 0.299 0.000 1.021 196 V CA -0.954 61.472 62.300 0.210 0.000 0.850 196 V CB 1.438 33.405 31.823 0.239 0.000 1.005 196 V HN 0.896 nan 8.190 nan 0.000 0.426 197 N N 4.776 123.589 118.700 0.188 0.000 2.498 197 N HA 0.750 5.490 4.740 0.000 0.000 0.287 197 N C -0.728 174.981 175.510 0.331 0.000 1.097 197 N CA 0.021 53.165 53.050 0.156 0.000 0.973 197 N CB 2.341 40.781 38.487 -0.078 0.000 1.153 197 N HN 0.653 nan 8.380 nan 0.000 0.472 198 F N 0.000 119.939 119.950 -0.018 0.000 2.286 198 F HA 0.000 4.527 4.527 0.000 0.000 0.279 198 F CA 0.000 58.000 58.000 0.000 0.000 1.383 198 F CB 0.000 39.011 39.000 0.018 0.000 1.145 198 F HN 0.000 nan 8.300 nan 0.000 0.574