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 1zz8_1_A DATA FIRST_RESID 7 DATA SEQUENCE ASTGFAELLK DRREQVKMDH AALASLLGET PETVAAWENG EGGELTLTQL DATA SEQUENCE GRIAHVLGTS IGALTPPAGN DLDDGVIIQM PDERPILKGV RDNVDYYVYN DATA SEQUENCE CLVRTKRAPS LVPLVVDVLT DNPDDAKFNS GHAGNEFLFV LEGEIHMKWG DATA SEQUENCE DKENPKEALL PTGASMFVEE HVPHAFTAAK GTGSAKLIAV NF 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.621 177.584 0.061 0.000 1.274 7 A CA 0.000 52.054 52.037 0.028 0.000 0.836 7 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 8 S N 0.496 116.226 115.700 0.050 0.000 2.355 8 S HA -0.090 4.380 4.470 -0.000 0.000 0.222 8 S C 1.879 176.569 174.600 0.150 0.000 1.031 8 S CA 2.179 60.434 58.200 0.092 0.000 0.993 8 S CB -0.356 62.880 63.200 0.060 0.000 0.859 8 S HN 0.667 nan 8.310 nan 0.000 0.453 9 T N 1.297 115.910 114.554 0.098 0.000 2.821 9 T HA -0.013 4.337 4.350 -0.000 0.000 0.267 9 T C 1.984 176.733 174.700 0.083 0.000 1.046 9 T CA 1.229 63.380 62.100 0.084 0.000 1.139 9 T CB -0.660 68.240 68.868 0.055 0.000 0.871 9 T HN 0.533 nan 8.240 nan 0.000 0.454 10 G N 0.462 109.316 108.800 0.089 0.000 2.404 10 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.215 10 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.215 10 G C 1.341 176.305 174.900 0.107 0.000 1.174 10 G CA 0.408 45.556 45.100 0.080 0.000 0.780 10 G HN 0.510 nan 8.290 nan 0.000 0.537 11 F N 2.318 122.263 119.950 -0.009 0.000 2.069 11 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 11 F C 2.914 178.719 175.800 0.008 0.000 1.113 11 F CA 1.847 59.836 58.000 -0.019 0.000 1.214 11 F CB -0.212 38.757 39.000 -0.053 0.000 0.978 11 F HN 0.248 nan 8.300 nan 0.000 0.474 12 A N 0.231 123.049 122.820 -0.004 0.000 1.903 12 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 12 A C 2.031 179.555 177.584 -0.101 0.000 1.191 12 A CA 2.372 54.365 52.037 -0.073 0.000 0.638 12 A CB -1.074 17.963 19.000 0.063 0.000 0.823 12 A HN 0.659 nan 8.150 nan 0.000 0.451 13 E N -0.387 119.785 120.200 -0.047 0.000 2.046 13 E HA -0.068 4.281 4.350 -0.000 0.000 0.190 13 E C 1.997 178.559 176.600 -0.063 0.000 0.982 13 E CA 1.086 57.465 56.400 -0.035 0.000 0.800 13 E CB -0.294 29.403 29.700 -0.005 0.000 0.756 13 E HN 0.623 nan 8.360 nan 0.000 0.449 14 L N 0.825 122.003 121.223 -0.076 0.000 2.141 14 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 14 L C 2.508 179.297 176.870 -0.135 0.000 1.094 14 L CA 0.253 55.048 54.840 -0.074 0.000 0.763 14 L CB -0.299 41.741 42.059 -0.031 0.000 0.908 14 L HN 0.188 nan 8.230 nan 0.000 0.437 15 L N 0.351 121.403 121.223 -0.285 0.000 2.027 15 L HA -0.200 4.140 4.340 -0.000 0.000 0.206 15 L C 2.528 179.313 176.870 -0.142 0.000 1.074 15 L CA 1.851 56.489 54.840 -0.336 0.000 0.745 15 L CB -0.681 40.959 42.059 -0.699 0.000 0.898 15 L HN 0.120 nan 8.230 nan 0.000 0.433 16 K N -0.714 119.625 120.400 -0.101 0.000 2.057 16 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 16 K C 1.722 178.312 176.600 -0.017 0.000 1.049 16 K CA 1.815 58.091 56.287 -0.019 0.000 0.931 16 K CB -0.207 32.295 32.500 0.003 0.000 0.714 16 K HN 0.406 nan 8.250 nan 0.000 0.440 17 D N 0.368 120.750 120.400 -0.030 0.000 2.104 17 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 17 D C 2.059 178.350 176.300 -0.016 0.000 0.994 17 D CA 1.116 55.104 54.000 -0.019 0.000 0.830 17 D CB -0.254 40.534 40.800 -0.019 0.000 0.959 17 D HN 0.131 nan 8.370 nan 0.000 0.452 18 R N 1.241 121.727 120.500 -0.024 0.000 2.096 18 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 18 R C 2.101 178.399 176.300 -0.004 0.000 1.127 18 R CA 1.258 57.349 56.100 -0.014 0.000 0.968 18 R CB -0.385 29.904 30.300 -0.018 0.000 0.861 18 R HN 0.095 nan 8.270 nan 0.000 0.440 19 R N 0.441 120.942 120.500 0.001 0.000 2.073 19 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 19 R C 1.837 178.145 176.300 0.015 0.000 1.134 19 R CA 2.077 58.191 56.100 0.022 0.000 0.952 19 R CB -0.179 30.152 30.300 0.053 0.000 0.850 19 R HN 0.388 nan 8.270 nan 0.000 0.433 20 E N 0.151 120.355 120.200 0.006 0.000 2.077 20 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 20 E C 2.107 178.705 176.600 -0.004 0.000 0.989 20 E CA 1.225 57.624 56.400 -0.003 0.000 0.800 20 E CB -0.118 29.577 29.700 -0.008 0.000 0.746 20 E HN 0.445 nan 8.360 nan 0.000 0.452 21 Q N 0.785 120.583 119.800 -0.003 0.000 2.096 21 Q HA -0.181 4.159 4.340 -0.000 0.000 0.208 21 Q C 2.113 178.111 176.000 -0.003 0.000 0.993 21 Q CA 2.212 58.013 55.803 -0.003 0.000 0.862 21 Q CB -0.001 28.735 28.738 -0.003 0.000 0.915 21 Q HN 0.333 nan 8.270 nan 0.000 0.416 22 V N -2.502 117.411 119.914 -0.001 0.000 3.620 22 V HA 0.173 4.293 4.120 -0.000 0.000 0.286 22 V C -0.203 175.891 176.094 -0.001 0.000 1.288 22 V CA 0.098 62.397 62.300 -0.002 0.000 1.178 22 V CB -0.508 31.314 31.823 -0.002 0.000 0.986 22 V HN 0.270 nan 8.190 nan 0.000 0.431 23 K N -0.130 120.270 120.400 -0.001 0.000 3.393 23 K HA -0.151 4.169 4.320 -0.000 0.000 0.272 23 K C -0.443 176.158 176.600 0.001 0.000 1.004 23 K CA 1.049 57.335 56.287 -0.002 0.000 0.764 23 K CB -1.693 30.805 32.500 -0.004 0.000 1.373 23 K HN 0.771 nan 8.250 nan 0.000 0.458 24 M N 1.170 120.775 119.600 0.008 0.000 2.395 24 M HA 0.249 4.729 4.480 -0.000 0.000 0.307 24 M C -0.270 176.043 176.300 0.021 0.000 1.091 24 M CA -0.897 54.414 55.300 0.018 0.000 0.919 24 M CB 1.703 34.322 32.600 0.031 0.000 1.662 24 M HN 0.280 nan 8.290 nan 0.000 0.440 25 D N 0.384 120.794 120.400 0.017 0.000 2.437 25 D HA 0.202 4.842 4.640 -0.000 0.000 0.259 25 D C 0.643 176.996 176.300 0.088 0.000 1.118 25 D CA -0.222 53.777 54.000 -0.001 0.000 1.017 25 D CB 0.361 41.141 40.800 -0.034 0.000 1.120 25 D HN 0.658 nan 8.370 nan 0.000 0.541 26 H N -0.644 118.415 119.070 -0.019 0.000 2.353 26 H HA -0.143 4.413 4.556 -0.000 0.000 0.298 26 H C 1.881 177.189 175.328 -0.033 0.000 1.103 26 H CA 1.327 57.357 56.048 -0.030 0.000 1.293 26 H CB 0.146 29.881 29.762 -0.044 0.000 1.372 26 H HN 0.551 nan 8.280 nan 0.000 0.501 27 A N 1.188 124.070 122.820 0.104 0.000 1.902 27 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 27 A C 2.595 180.198 177.584 0.033 0.000 1.181 27 A CA 1.365 53.428 52.037 0.044 0.000 0.623 27 A CB -0.910 18.105 19.000 0.025 0.000 0.818 27 A HN 0.470 nan 8.150 nan 0.000 0.443 28 A N -0.364 122.478 122.820 0.037 0.000 1.865 28 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 28 A C 2.156 179.763 177.584 0.039 0.000 1.191 28 A CA 1.878 53.933 52.037 0.031 0.000 0.623 28 A CB -0.760 18.256 19.000 0.026 0.000 0.826 28 A HN 0.739 nan 8.150 nan 0.000 0.444 29 L N -0.161 121.094 121.223 0.054 0.000 2.012 29 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 29 L C 2.692 179.594 176.870 0.054 0.000 1.073 29 L CA 2.367 57.246 54.840 0.066 0.000 0.748 29 L CB -1.020 41.092 42.059 0.090 0.000 0.891 29 L HN 0.369 nan 8.230 nan 0.000 0.431 30 A N -1.407 121.423 122.820 0.016 0.000 1.908 30 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 30 A C 2.390 179.979 177.584 0.009 0.000 1.181 30 A CA 2.154 54.179 52.037 -0.020 0.000 0.627 30 A CB -1.069 17.891 19.000 -0.067 0.000 0.818 30 A HN 0.556 nan 8.150 nan 0.000 0.445 31 S N -0.134 115.575 115.700 0.015 0.000 2.359 31 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 31 S C 1.805 176.426 174.600 0.034 0.000 1.035 31 S CA 1.555 59.767 58.200 0.020 0.000 1.018 31 S CB -0.502 62.708 63.200 0.018 0.000 0.876 31 S HN 0.505 nan 8.310 nan 0.000 0.448 32 L N 0.696 121.945 121.223 0.043 0.000 2.131 32 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 32 L C 1.779 178.695 176.870 0.075 0.000 1.092 32 L CA 0.989 55.862 54.840 0.055 0.000 0.759 32 L CB -0.362 41.729 42.059 0.054 0.000 0.903 32 L HN 0.293 nan 8.230 nan 0.000 0.435 33 L N -1.085 120.190 121.223 0.086 0.000 2.585 33 L HA 0.219 4.559 4.340 -0.000 0.000 0.226 33 L C 1.393 178.317 176.870 0.090 0.000 1.113 33 L CA 0.411 55.321 54.840 0.116 0.000 0.876 33 L CB -0.137 42.032 42.059 0.184 0.000 1.072 33 L HN 0.398 nan 8.230 nan 0.000 0.468 34 G N 0.341 109.174 108.800 0.056 0.000 2.160 34 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.251 34 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.251 34 G C 0.149 175.064 174.900 0.025 0.000 1.008 34 G CA 0.087 45.210 45.100 0.039 0.000 0.724 34 G HN 0.319 nan 8.290 nan 0.000 0.514 35 E N -0.326 119.878 120.200 0.006 0.000 2.303 35 E HA 0.672 5.022 4.350 -0.000 0.000 0.254 35 E C 0.670 177.218 176.600 -0.087 0.000 0.979 35 E CA 0.225 56.594 56.400 -0.051 0.000 0.843 35 E CB 1.323 30.955 29.700 -0.113 0.000 1.245 35 E HN 0.436 nan 8.360 nan 0.000 0.413 36 T N -2.197 112.274 114.554 -0.138 0.000 2.929 36 T HA 0.321 4.671 4.350 -0.000 0.000 0.284 36 T C -1.849 172.744 174.700 -0.179 0.000 1.014 36 T CA -1.791 60.236 62.100 -0.122 0.000 1.051 36 T CB 1.672 70.479 68.868 -0.102 0.000 1.028 36 T HN 0.091 nan 8.240 nan 0.000 0.485 37 P HA -0.087 nan 4.420 nan 0.000 0.218 37 P C 1.561 178.748 177.300 -0.188 0.000 1.148 37 P CA 1.857 64.888 63.100 -0.115 0.000 0.822 37 P CB -0.222 31.473 31.700 -0.008 0.000 0.784 38 E N 0.312 120.421 120.200 -0.153 0.000 2.110 38 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 38 E C 2.071 178.509 176.600 -0.270 0.000 0.988 38 E CA 2.037 58.343 56.400 -0.155 0.000 0.804 38 E CB -2.064 27.576 29.700 -0.101 0.000 0.745 38 E HN 0.264 nan 8.360 nan 0.000 0.458 39 T N 0.269 114.607 114.554 -0.361 0.000 2.746 39 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 39 T C 2.182 176.287 174.700 -0.992 0.000 1.039 39 T CA 1.436 63.184 62.100 -0.588 0.000 1.142 39 T CB -0.253 68.257 68.868 -0.597 0.000 0.866 39 T HN 0.289 nan 8.240 nan 0.000 0.444 40 V N 1.687 121.077 119.914 -0.873 0.000 2.343 40 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 40 V C 2.872 178.613 176.094 -0.588 0.000 1.051 40 V CA 1.625 63.453 62.300 -0.787 0.000 1.036 40 V CB -1.170 30.326 31.823 -0.546 0.000 0.654 40 V HN 0.516 nan 8.190 nan 0.000 0.451 41 A N -0.048 122.385 122.820 -0.645 0.000 1.972 41 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 41 A C 2.390 179.891 177.584 -0.137 0.000 1.169 41 A CA 2.057 53.855 52.037 -0.399 0.000 0.635 41 A CB -0.631 18.278 19.000 -0.151 0.000 0.810 41 A HN 0.568 nan 8.150 nan 0.000 0.446 42 A N -1.244 121.480 122.820 -0.159 0.000 1.897 42 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 42 A C 1.949 179.621 177.584 0.146 0.000 1.181 42 A CA 1.286 53.309 52.037 -0.024 0.000 0.620 42 A CB -0.745 18.220 19.000 -0.057 0.000 0.821 42 A HN 0.702 nan 8.150 nan 0.000 0.443 43 W N 0.243 121.549 121.300 0.009 0.000 2.338 43 W HA -0.088 4.572 4.660 -0.000 0.000 0.304 43 W C 2.030 178.568 176.519 0.031 0.000 1.212 43 W CA 1.120 58.521 57.345 0.093 0.000 1.264 43 W CB -1.098 28.449 29.460 0.144 0.000 1.142 43 W HN 0.484 nan 8.180 nan 0.000 0.512 44 E N -0.517 119.794 120.200 0.186 0.000 2.478 44 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 44 E C 1.246 177.894 176.600 0.081 0.000 1.046 44 E CA 0.425 56.870 56.400 0.075 0.000 0.870 44 E CB -0.256 29.480 29.700 0.060 0.000 0.818 44 E HN 0.072 nan 8.360 nan 0.000 0.527 45 N N -0.833 117.927 118.700 0.100 0.000 2.235 45 N HA 0.037 4.777 4.740 -0.000 0.000 0.209 45 N C 0.519 176.087 175.510 0.097 0.000 1.122 45 N CA 0.687 53.787 53.050 0.082 0.000 0.845 45 N CB 0.890 39.415 38.487 0.063 0.000 1.004 45 N HN 0.132 nan 8.380 nan 0.000 0.499 46 G N 0.217 109.097 108.800 0.134 0.000 2.175 46 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 46 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 46 G C 0.222 175.213 174.900 0.151 0.000 0.982 46 G CA 0.111 45.293 45.100 0.136 0.000 0.641 46 G HN 0.495 nan 8.290 nan 0.000 0.527 47 E N 0.373 120.686 120.200 0.189 0.000 2.311 47 E HA 0.394 4.744 4.350 -0.000 0.000 0.198 47 E C 1.833 178.593 176.600 0.266 0.000 1.115 47 E CA 0.223 56.738 56.400 0.190 0.000 1.140 47 E CB 0.175 29.976 29.700 0.167 0.000 1.204 47 E HN 0.426 nan 8.360 nan 0.000 0.446 48 G N 0.021 108.958 108.800 0.227 0.000 3.126 48 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.224 48 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.224 48 G C 1.353 176.171 174.900 -0.136 0.000 1.142 48 G CA 0.202 45.332 45.100 0.050 0.000 0.759 48 G HN 0.379 nan 8.290 nan 0.000 0.550 49 G N 1.234 110.007 108.800 -0.046 0.000 2.550 49 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.222 49 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.222 49 G C 1.408 176.247 174.900 -0.102 0.000 1.113 49 G CA 0.835 45.886 45.100 -0.081 0.000 0.748 49 G HN 0.414 nan 8.290 nan 0.000 0.585 50 E N -0.087 120.073 120.200 -0.068 0.000 2.489 50 E HA 0.157 4.507 4.350 -0.000 0.000 0.193 50 E C 0.908 177.448 176.600 -0.100 0.000 1.057 50 E CA -0.257 56.107 56.400 -0.059 0.000 0.866 50 E CB 0.077 29.774 29.700 -0.005 0.000 0.916 50 E HN 0.394 nan 8.360 nan 0.000 0.500 51 L N 2.036 123.140 121.223 -0.198 0.000 2.456 51 L HA 0.012 4.352 4.340 -0.000 0.000 0.272 51 L C 1.212 177.950 176.870 -0.221 0.000 1.189 51 L CA 0.043 54.727 54.840 -0.260 0.000 0.846 51 L CB 0.272 42.013 42.059 -0.530 0.000 1.111 51 L HN 0.004 nan 8.230 nan 0.000 0.475 52 T N -0.342 114.117 114.554 -0.158 0.000 2.816 52 T HA 0.168 4.518 4.350 -0.000 0.000 0.282 52 T C 0.906 175.522 174.700 -0.139 0.000 0.993 52 T CA -0.801 61.225 62.100 -0.123 0.000 0.994 52 T CB 1.048 69.872 68.868 -0.074 0.000 1.025 52 T HN 0.469 nan 8.240 nan 0.000 0.529 53 L N 0.984 122.144 121.223 -0.106 0.000 2.083 53 L HA 0.006 4.346 4.340 -0.000 0.000 0.209 53 L C 2.569 179.391 176.870 -0.079 0.000 1.083 53 L CA 2.118 56.901 54.840 -0.095 0.000 0.752 53 L CB -1.512 40.507 42.059 -0.068 0.000 0.899 53 L HN 0.952 nan 8.230 nan 0.000 0.433 54 T N -0.786 113.730 114.554 -0.063 0.000 2.737 54 T HA -0.182 4.168 4.350 -0.000 0.000 0.265 54 T C 1.810 176.481 174.700 -0.048 0.000 1.038 54 T CA 1.630 63.703 62.100 -0.046 0.000 1.144 54 T CB -0.162 68.685 68.868 -0.034 0.000 0.866 54 T HN 0.475 nan 8.240 nan 0.000 0.434 55 Q N 0.523 120.284 119.800 -0.065 0.000 2.061 55 Q HA -0.041 4.299 4.340 -0.000 0.000 0.204 55 Q C 2.449 178.390 176.000 -0.099 0.000 0.984 55 Q CA 1.232 56.993 55.803 -0.069 0.000 0.846 55 Q CB -0.489 28.189 28.738 -0.100 0.000 0.902 55 Q HN 0.465 nan 8.270 nan 0.000 0.421 56 L N -0.067 121.060 121.223 -0.159 0.000 2.079 56 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 56 L C 2.407 179.249 176.870 -0.047 0.000 1.081 56 L CA 1.157 55.902 54.840 -0.159 0.000 0.752 56 L CB -0.839 41.088 42.059 -0.220 0.000 0.896 56 L HN 0.360 nan 8.230 nan 0.000 0.433 57 G N -0.377 108.401 108.800 -0.035 0.000 2.422 57 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 57 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 57 G C 1.970 176.898 174.900 0.047 0.000 1.146 57 G CA 1.134 46.236 45.100 0.004 0.000 0.769 57 G HN 0.400 nan 8.290 nan 0.000 0.547 58 R N 0.671 121.194 120.500 0.038 0.000 2.073 58 R HA 0.254 4.593 4.340 -0.000 0.000 0.229 58 R C 2.465 178.846 176.300 0.135 0.000 1.120 58 R CA 1.282 57.435 56.100 0.088 0.000 0.967 58 R CB -0.986 29.353 30.300 0.065 0.000 0.862 58 R HN 0.468 nan 8.270 nan 0.000 0.436 59 I N 0.847 121.472 120.570 0.092 0.000 2.226 59 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 59 I C 3.061 179.245 176.117 0.112 0.000 1.100 59 I CA 1.345 62.714 61.300 0.115 0.000 1.374 59 I CB -0.343 37.706 38.000 0.082 0.000 1.057 59 I HN 0.466 nan 8.210 nan 0.000 0.413 60 A N 0.248 123.129 122.820 0.103 0.000 1.873 60 A HA -0.298 4.022 4.320 -0.000 0.000 0.215 60 A C 2.200 179.838 177.584 0.090 0.000 1.186 60 A CA 2.103 54.194 52.037 0.090 0.000 0.616 60 A CB -0.997 18.051 19.000 0.080 0.000 0.823 60 A HN 0.547 nan 8.150 nan 0.000 0.442 61 H N -0.082 119.008 119.070 0.033 0.000 2.290 61 H HA -0.116 4.440 4.556 -0.000 0.000 0.298 61 H C 1.746 177.095 175.328 0.035 0.000 1.087 61 H CA 2.281 58.346 56.048 0.030 0.000 1.291 61 H CB -0.393 29.384 29.762 0.025 0.000 1.369 61 H HN 0.102 nan 8.280 nan 0.000 0.492 62 V N 0.258 120.141 119.914 -0.052 0.000 2.490 62 V HA -0.173 3.947 4.120 -0.000 0.000 0.250 62 V C 1.813 177.862 176.094 -0.076 0.000 1.061 62 V CA 1.284 63.533 62.300 -0.086 0.000 1.064 62 V CB -0.465 31.394 31.823 0.061 0.000 0.670 62 V HN 0.351 nan 8.190 nan 0.000 0.461 63 L N 0.706 121.912 121.223 -0.028 0.000 2.629 63 L HA 0.385 4.725 4.340 -0.000 0.000 0.230 63 L C 1.722 178.572 176.870 -0.033 0.000 1.151 63 L CA 0.877 55.709 54.840 -0.013 0.000 0.924 63 L CB -0.967 41.105 42.059 0.021 0.000 1.137 63 L HN 0.464 nan 8.230 nan 0.000 0.457 64 G N -0.109 108.642 108.800 -0.082 0.000 2.321 64 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.287 64 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.287 64 G C 0.578 175.467 174.900 -0.019 0.000 1.018 64 G CA 0.971 46.029 45.100 -0.070 0.000 0.855 64 G HN 0.439 nan 8.290 nan 0.000 0.507 65 T N -1.705 112.852 114.554 0.004 0.000 2.590 65 T HA 0.766 5.116 4.350 -0.000 0.000 0.282 65 T C 0.420 175.145 174.700 0.040 0.000 0.989 65 T CA 0.789 62.902 62.100 0.022 0.000 1.091 65 T CB 1.197 70.077 68.868 0.019 0.000 1.460 65 T HN 1.231 nan 8.240 nan 0.000 0.499 66 S N -0.256 115.468 115.700 0.039 0.000 2.681 66 S HA 0.543 5.013 4.470 -0.000 0.000 0.299 66 S C 1.456 176.084 174.600 0.047 0.000 1.113 66 S CA -0.781 57.444 58.200 0.043 0.000 1.013 66 S CB 0.600 63.820 63.200 0.034 0.000 1.076 66 S HN 0.634 nan 8.310 nan 0.000 0.534 67 I N 1.274 121.869 120.570 0.041 0.000 2.208 67 I HA -0.091 4.079 4.170 -0.000 0.000 0.245 67 I C 2.717 178.861 176.117 0.045 0.000 1.097 67 I CA 1.613 62.937 61.300 0.040 0.000 1.363 67 I CB -1.032 36.973 38.000 0.007 0.000 1.051 67 I HN 0.946 nan 8.210 nan 0.000 0.413 68 G N 0.601 109.421 108.800 0.032 0.000 2.469 68 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 68 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 68 G C 1.757 176.680 174.900 0.038 0.000 1.136 68 G CA 0.829 45.947 45.100 0.031 0.000 0.759 68 G HN 0.518 nan 8.290 nan 0.000 0.562 69 A N -0.563 122.280 122.820 0.039 0.000 2.168 69 A HA 0.307 4.627 4.320 -0.000 0.000 0.215 69 A C 1.972 179.580 177.584 0.042 0.000 1.152 69 A CA 0.852 52.910 52.037 0.034 0.000 0.716 69 A CB -0.064 18.952 19.000 0.027 0.000 0.794 69 A HN 0.304 nan 8.150 nan 0.000 0.465 70 L N -0.536 120.730 121.223 0.071 0.000 2.638 70 L HA 0.144 4.483 4.340 -0.000 0.000 0.232 70 L C 1.089 178.063 176.870 0.174 0.000 1.099 70 L CA 1.112 56.015 54.840 0.105 0.000 0.883 70 L CB 0.022 42.183 42.059 0.169 0.000 1.136 70 L HN 0.395 nan 8.230 nan 0.000 0.492 71 T N -1.623 113.007 114.554 0.126 0.000 2.902 71 T HA 0.588 4.938 4.350 -0.000 0.000 0.283 71 T C -2.566 172.175 174.700 0.068 0.000 1.009 71 T CA -1.903 60.263 62.100 0.110 0.000 1.051 71 T CB 1.672 70.574 68.868 0.056 0.000 0.999 71 T HN -0.123 nan 8.240 nan 0.000 0.474 72 P HA 0.294 nan 4.420 nan 0.000 0.274 72 P C -2.222 175.095 177.300 0.027 0.000 1.237 72 P CA -1.162 61.962 63.100 0.040 0.000 0.793 72 P CB -0.560 31.164 31.700 0.041 0.000 0.977 73 P HA 0.027 nan 4.420 nan 0.000 0.270 73 P C 0.925 178.233 177.300 0.013 0.000 1.223 73 P CA -0.167 62.943 63.100 0.016 0.000 0.785 73 P CB 0.270 31.979 31.700 0.015 0.000 0.923 74 A N 1.723 124.549 122.820 0.010 0.000 1.954 74 A HA 0.044 4.363 4.320 -0.000 0.000 0.222 74 A C 1.211 178.799 177.584 0.006 0.000 1.199 74 A CA 2.209 54.250 52.037 0.007 0.000 0.657 74 A CB -1.537 17.466 19.000 0.005 0.000 0.823 74 A HN 1.127 nan 8.150 nan 0.000 0.463 75 G N -2.415 106.389 108.800 0.008 0.000 2.384 75 G HA2 0.108 4.068 3.960 -0.000 0.000 0.668 75 G HA3 0.108 4.068 3.960 -0.000 0.000 0.668 75 G C -0.895 174.008 174.900 0.005 0.000 1.280 75 G CA -0.067 45.037 45.100 0.007 0.000 0.992 75 G HN 0.691 nan 8.290 nan 0.000 0.512 76 N N 0.584 119.287 118.700 0.004 0.000 2.362 76 N HA 0.565 5.305 4.740 -0.000 0.000 0.298 76 N C -0.578 174.933 175.510 0.002 0.000 1.048 76 N CA 0.154 53.206 53.050 0.003 0.000 0.858 76 N CB 1.771 40.260 38.487 0.003 0.000 1.218 76 N HN 0.685 nan 8.380 nan 0.000 0.488 77 D N 2.118 122.518 120.400 0.001 0.000 2.636 77 D HA 0.182 4.822 4.640 -0.000 0.000 0.270 77 D C -0.131 176.168 176.300 -0.001 0.000 1.430 77 D CA -0.071 53.929 54.000 0.000 0.000 0.796 77 D CB -0.387 40.413 40.800 -0.000 0.000 1.117 77 D HN 0.253 nan 8.370 nan 0.000 0.480 78 L N -0.020 121.202 121.223 -0.002 0.000 2.375 78 L HA 0.462 4.802 4.340 -0.000 0.000 0.268 78 L C 0.018 176.887 176.870 -0.003 0.000 1.058 78 L CA -0.919 53.919 54.840 -0.003 0.000 0.803 78 L CB 1.321 43.378 42.059 -0.004 0.000 1.212 78 L HN -0.145 nan 8.230 nan 0.000 0.451 79 D N 1.973 122.371 120.400 -0.004 0.000 2.499 79 D HA 0.075 4.715 4.640 -0.000 0.000 0.225 79 D C -0.665 175.632 176.300 -0.005 0.000 1.124 79 D CA -0.223 53.774 54.000 -0.004 0.000 0.938 79 D CB 0.036 40.833 40.800 -0.004 0.000 1.014 79 D HN 0.439 nan 8.370 nan 0.000 0.517 80 D N 2.810 123.207 120.400 -0.005 0.000 2.746 80 D HA -0.155 4.485 4.640 -0.000 0.000 0.241 80 D C 1.087 177.382 176.300 -0.008 0.000 1.140 80 D CA 1.275 55.272 54.000 -0.006 0.000 0.707 80 D CB -1.151 39.646 40.800 -0.006 0.000 1.034 80 D HN 0.805 nan 8.370 nan 0.000 0.423 81 G N -2.071 106.724 108.800 -0.007 0.000 2.184 81 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.264 81 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.264 81 G C 0.313 175.206 174.900 -0.011 0.000 0.975 81 G CA 0.440 45.534 45.100 -0.009 0.000 0.642 81 G HN 0.704 nan 8.290 nan 0.000 0.536 82 V N 0.757 120.666 119.914 -0.010 0.000 2.876 82 V HA 0.818 4.937 4.120 -0.000 0.000 0.312 82 V C -0.171 175.917 176.094 -0.009 0.000 1.085 82 V CA -0.645 61.648 62.300 -0.011 0.000 0.945 82 V CB 2.350 34.166 31.823 -0.012 0.000 1.017 82 V HN 0.466 nan 8.190 nan 0.000 0.428 83 I N 4.160 124.725 120.570 -0.009 0.000 2.619 83 I HA 0.622 4.792 4.170 -0.000 0.000 0.292 83 I C -1.439 174.673 176.117 -0.007 0.000 1.100 83 I CA -0.494 60.802 61.300 -0.007 0.000 1.043 83 I CB 1.780 39.777 38.000 -0.005 0.000 1.239 83 I HN 0.571 nan 8.210 nan 0.000 0.420 84 I N 5.977 126.543 120.570 -0.006 0.000 2.846 84 I HA 0.457 4.627 4.170 -0.000 0.000 0.307 84 I C -0.853 175.262 176.117 -0.004 0.000 1.053 84 I CA -0.643 60.653 61.300 -0.006 0.000 1.050 84 I CB 2.068 40.064 38.000 -0.007 0.000 1.239 84 I HN 0.506 nan 8.210 nan 0.000 0.439 85 Q N 4.943 124.741 119.800 -0.003 0.000 2.269 85 Q HA 0.359 4.699 4.340 -0.000 0.000 0.263 85 Q C -1.584 174.415 176.000 -0.000 0.000 0.983 85 Q CA -0.837 54.966 55.803 -0.000 0.000 0.777 85 Q CB 1.797 30.536 28.738 0.001 0.000 1.273 85 Q HN 0.495 nan 8.270 nan 0.000 0.440 86 M N 5.022 124.623 119.600 0.001 0.000 2.238 86 M HA 0.170 4.650 4.480 -0.000 0.000 0.347 86 M C -1.480 174.822 176.300 0.003 0.000 1.173 86 M CA -2.061 53.239 55.300 0.001 0.000 1.147 86 M CB 0.198 32.799 32.600 0.001 0.000 1.547 86 M HN 0.475 nan 8.290 nan 0.000 0.455 87 P HA -0.192 nan 4.420 nan 0.000 0.224 87 P C 0.156 177.461 177.300 0.007 0.000 1.142 87 P CA 1.586 64.689 63.100 0.006 0.000 0.778 87 P CB -0.131 31.572 31.700 0.004 0.000 0.764 88 D N -0.516 119.887 120.400 0.006 0.000 2.389 88 D HA -0.075 4.565 4.640 -0.000 0.000 0.206 88 D C 1.137 177.442 176.300 0.008 0.000 1.055 88 D CA -0.068 53.937 54.000 0.007 0.000 0.856 88 D CB -0.667 40.136 40.800 0.006 0.000 0.957 88 D HN 0.268 nan 8.370 nan 0.000 0.509 89 E N 1.283 121.487 120.200 0.007 0.000 2.349 89 E HA 0.064 4.414 4.350 -0.000 0.000 0.201 89 E C -0.047 176.559 176.600 0.010 0.000 1.087 89 E CA -0.781 55.623 56.400 0.008 0.000 1.128 89 E CB -0.026 29.677 29.700 0.005 0.000 1.188 89 E HN 0.295 nan 8.360 nan 0.000 0.445 90 R N 0.912 121.420 120.500 0.013 0.000 2.460 90 R HA 0.489 4.828 4.340 -0.000 0.000 0.303 90 R C -2.544 173.769 176.300 0.022 0.000 0.968 90 R CA -2.163 53.947 56.100 0.017 0.000 0.889 90 R CB 0.582 30.893 30.300 0.019 0.000 1.123 90 R HN -0.115 nan 8.270 nan 0.000 0.455 91 P HA 0.152 nan 4.420 nan 0.000 0.269 91 P C -0.517 176.811 177.300 0.046 0.000 1.215 91 P CA -0.063 63.054 63.100 0.029 0.000 0.780 91 P CB 0.879 32.591 31.700 0.021 0.000 0.898 92 I N 1.929 122.531 120.570 0.053 0.000 2.647 92 I HA 0.378 4.548 4.170 -0.000 0.000 0.295 92 I C -0.498 175.677 176.117 0.096 0.000 1.078 92 I CA -1.016 60.330 61.300 0.077 0.000 1.048 92 I CB 2.415 40.449 38.000 0.057 0.000 1.239 92 I HN 0.163 nan 8.210 nan 0.000 0.421 93 L N 5.886 127.203 121.223 0.158 0.000 2.439 93 L HA 0.450 4.789 4.340 -0.000 0.000 0.270 93 L C -1.044 175.965 176.870 0.233 0.000 0.972 93 L CA -0.579 54.374 54.840 0.187 0.000 0.836 93 L CB 1.919 44.101 42.059 0.204 0.000 1.255 93 L HN 0.637 nan 8.230 nan 0.000 0.404 94 K N 3.990 124.480 120.400 0.150 0.000 2.273 94 K HA 0.412 4.732 4.320 -0.000 0.000 0.287 94 K C 0.376 177.065 176.600 0.148 0.000 1.089 94 K CA -0.354 56.000 56.287 0.112 0.000 0.909 94 K CB 1.312 33.852 32.500 0.067 0.000 1.123 94 K HN 0.794 nan 8.250 nan 0.000 0.473 95 G N 1.695 110.597 108.800 0.170 0.000 2.353 95 G HA2 0.338 4.298 3.960 -0.000 0.000 0.284 95 G HA3 0.338 4.298 3.960 -0.000 0.000 0.284 95 G C -0.819 174.153 174.900 0.121 0.000 1.172 95 G CA -0.424 44.813 45.100 0.229 0.000 0.854 95 G HN 0.388 nan 8.290 nan 0.000 0.485 96 V N 3.752 123.725 119.914 0.098 0.000 2.604 96 V HA 0.783 4.903 4.120 -0.000 0.000 0.305 96 V C -0.567 175.532 176.094 0.009 0.000 1.043 96 V CA -1.143 61.187 62.300 0.049 0.000 0.888 96 V CB 1.607 33.454 31.823 0.040 0.000 0.995 96 V HN 0.793 nan 8.190 nan 0.000 0.429 97 R N 4.424 124.895 120.500 -0.048 0.000 2.513 97 R HA 0.443 4.783 4.340 -0.000 0.000 0.301 97 R C -0.995 175.245 176.300 -0.099 0.000 0.968 97 R CA -0.683 55.343 56.100 -0.124 0.000 0.872 97 R CB 1.376 31.476 30.300 -0.333 0.000 1.177 97 R HN 0.869 nan 8.270 nan 0.000 0.444 98 D N 2.512 122.871 120.400 -0.068 0.000 2.697 98 D HA -0.228 4.412 4.640 -0.000 0.000 0.235 98 D C -0.247 176.036 176.300 -0.028 0.000 1.167 98 D CA 0.933 54.904 54.000 -0.047 0.000 0.656 98 D CB -0.841 39.923 40.800 -0.060 0.000 1.025 98 D HN 0.773 nan 8.370 nan 0.000 0.419 99 N N -1.892 116.798 118.700 -0.015 0.000 2.829 99 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 99 N C -0.609 174.905 175.510 0.007 0.000 1.090 99 N CA 1.140 54.189 53.050 -0.002 0.000 0.781 99 N CB -0.857 37.628 38.487 -0.003 0.000 1.124 99 N HN 0.500 nan 8.380 nan 0.000 0.559 100 V N -0.384 119.538 119.914 0.014 0.000 2.733 100 V HA 0.353 4.472 4.120 -0.000 0.000 0.306 100 V C -0.893 175.235 176.094 0.055 0.000 1.084 100 V CA -0.893 61.428 62.300 0.036 0.000 0.905 100 V CB 1.928 33.785 31.823 0.056 0.000 1.010 100 V HN 0.046 nan 8.190 nan 0.000 0.424 101 D N 4.923 125.345 120.400 0.037 0.000 2.402 101 D HA 0.040 4.680 4.640 -0.000 0.000 0.268 101 D C -0.145 176.169 176.300 0.023 0.000 1.294 101 D CA 0.866 54.883 54.000 0.029 0.000 0.945 101 D CB 1.020 41.825 40.800 0.009 0.000 1.112 101 D HN 0.783 nan 8.370 nan 0.000 0.517 102 Y N 2.700 122.904 120.300 -0.159 0.000 2.422 102 Y HA 0.013 4.562 4.550 -0.000 0.000 0.291 102 Y C -0.188 175.514 175.900 -0.328 0.000 1.144 102 Y CA 0.751 58.662 58.100 -0.315 0.000 1.208 102 Y CB 0.468 38.629 38.460 -0.500 0.000 1.195 102 Y HN 0.261 nan 8.280 nan 0.000 0.535 103 Y N -1.609 118.667 120.300 -0.040 0.000 2.609 103 Y HA 0.597 5.147 4.550 -0.000 0.000 0.342 103 Y C -0.907 174.810 175.900 -0.304 0.000 1.058 103 Y CA -2.311 55.632 58.100 -0.262 0.000 1.055 103 Y CB 1.307 39.473 38.460 -0.490 0.000 1.292 103 Y HN -0.468 nan 8.280 nan 0.000 0.476 104 V N 1.570 121.390 119.914 -0.157 0.000 2.588 104 V HA 0.393 4.513 4.120 -0.000 0.000 0.304 104 V C -1.544 174.423 176.094 -0.213 0.000 1.042 104 V CA -1.219 61.010 62.300 -0.118 0.000 0.877 104 V CB 1.581 33.382 31.823 -0.037 0.000 0.996 104 V HN 0.606 nan 8.190 nan 0.000 0.425 105 Y N 2.760 123.098 120.300 0.063 0.000 2.342 105 Y HA 0.441 4.991 4.550 -0.000 0.000 0.338 105 Y C 0.396 176.304 175.900 0.013 0.000 0.965 105 Y CA -0.561 57.554 58.100 0.026 0.000 1.159 105 Y CB 1.022 39.500 38.460 0.030 0.000 1.157 105 Y HN 0.611 nan 8.280 nan 0.000 0.486 106 N N 2.664 121.444 118.700 0.134 0.000 2.527 106 N HA 0.270 5.010 4.740 -0.000 0.000 0.236 106 N C -1.351 174.205 175.510 0.076 0.000 0.999 106 N CA -0.336 52.763 53.050 0.080 0.000 0.935 106 N CB 0.510 39.022 38.487 0.041 0.000 1.132 106 N HN 0.469 nan 8.380 nan 0.000 0.511 107 C N 3.251 122.592 119.300 0.068 0.000 2.627 107 C HA 0.237 4.697 4.460 -0.000 0.000 0.404 107 C C 1.143 176.148 174.990 0.026 0.000 1.340 107 C CA -0.870 58.173 59.018 0.041 0.000 1.758 107 C CB -1.531 26.223 27.740 0.023 0.000 2.501 107 C HN 0.585 nan 8.230 nan 0.000 0.588 108 L N 2.949 124.186 121.223 0.023 0.000 2.642 108 L HA 0.426 4.766 4.340 -0.000 0.000 0.229 108 L C 0.780 177.657 176.870 0.011 0.000 1.179 108 L CA -0.600 54.250 54.840 0.017 0.000 0.834 108 L CB -0.094 41.975 42.059 0.018 0.000 1.515 108 L HN 0.389 nan 8.230 nan 0.000 0.512 109 V N 1.267 121.185 119.914 0.007 0.000 2.694 109 V HA 0.025 4.145 4.120 -0.000 0.000 0.306 109 V C 0.206 176.303 176.094 0.005 0.000 1.054 109 V CA 0.583 62.886 62.300 0.004 0.000 1.161 109 V CB 0.132 31.955 31.823 0.000 0.000 0.916 109 V HN 0.602 nan 8.190 nan 0.000 0.490 110 R N 3.484 123.985 120.500 0.002 0.000 2.888 110 R HA 0.708 5.048 4.340 -0.000 0.000 0.264 110 R C -1.000 175.300 176.300 0.001 0.000 1.045 110 R CA -0.684 55.418 56.100 0.002 0.000 0.962 110 R CB 2.244 32.542 30.300 -0.002 0.000 1.210 110 R HN 0.701 nan 8.270 nan 0.000 0.479 111 T N -0.408 114.148 114.554 0.002 0.000 2.982 111 T HA 0.213 4.563 4.350 -0.000 0.000 0.321 111 T C 0.041 174.743 174.700 0.003 0.000 1.229 111 T CA -0.649 61.452 62.100 0.002 0.000 1.044 111 T CB 1.608 70.477 68.868 0.001 0.000 1.184 111 T HN 0.546 nan 8.240 nan 0.000 0.477 112 K N 1.520 121.921 120.400 0.002 0.000 2.362 112 K HA 0.044 4.364 4.320 -0.000 0.000 0.200 112 K C 1.809 178.412 176.600 0.005 0.000 1.046 112 K CA 0.589 56.878 56.287 0.002 0.000 0.952 112 K CB 0.121 32.623 32.500 0.002 0.000 0.753 112 K HN 0.298 nan 8.250 nan 0.000 0.466 113 R N -0.128 120.375 120.500 0.005 0.000 2.276 113 R HA 0.068 4.408 4.340 -0.000 0.000 0.203 113 R C 0.386 176.692 176.300 0.010 0.000 1.017 113 R CA 0.392 56.495 56.100 0.006 0.000 1.010 113 R CB 0.388 30.690 30.300 0.003 0.000 0.900 113 R HN 0.022 nan 8.270 nan 0.000 0.469 114 A N 0.714 123.541 122.820 0.012 0.000 3.399 114 A HA 0.395 4.715 4.320 -0.000 0.000 0.262 114 A C -2.180 175.416 177.584 0.021 0.000 1.145 114 A CA -0.905 51.145 52.037 0.021 0.000 0.916 114 A CB 0.897 19.910 19.000 0.023 0.000 1.360 114 A HN -0.113 nan 8.150 nan 0.000 0.628 115 P HA -0.243 nan 4.420 nan 0.000 0.217 115 P C 1.829 179.133 177.300 0.007 0.000 1.151 115 P CA 2.294 65.398 63.100 0.007 0.000 0.849 115 P CB 0.205 31.908 31.700 0.005 0.000 0.787 116 S N -1.500 114.210 115.700 0.018 0.000 2.515 116 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 116 S C 0.831 175.452 174.600 0.036 0.000 0.987 116 S CA -0.004 58.206 58.200 0.016 0.000 0.936 116 S CB -1.181 62.035 63.200 0.027 0.000 0.766 116 S HN 0.018 nan 8.310 nan 0.000 0.528 117 L N 2.859 124.114 121.223 0.053 0.000 2.407 117 L HA 0.439 4.779 4.340 -0.000 0.000 0.282 117 L C -0.960 175.932 176.870 0.037 0.000 1.110 117 L CA 0.015 54.899 54.840 0.074 0.000 0.863 117 L CB 0.753 42.850 42.059 0.064 0.000 1.207 117 L HN 0.107 nan 8.230 nan 0.000 0.454 118 V N 8.176 128.109 119.914 0.032 0.000 2.327 118 V HA 0.425 4.545 4.120 -0.000 0.000 0.272 118 V C -2.180 173.926 176.094 0.020 0.000 1.019 118 V CA -1.050 61.249 62.300 -0.002 0.000 0.814 118 V CB 1.094 32.884 31.823 -0.054 0.000 1.040 118 V HN 0.679 nan 8.190 nan 0.000 0.440 119 P HA 0.712 nan 4.420 nan 0.000 0.287 119 P C -1.192 176.129 177.300 0.035 0.000 1.270 119 P CA -0.499 62.632 63.100 0.050 0.000 0.844 119 P CB 2.369 34.100 31.700 0.051 0.000 1.068 120 L N 0.574 121.821 121.223 0.041 0.000 2.622 120 L HA 0.462 4.802 4.340 -0.000 0.000 0.258 120 L C -0.752 176.135 176.870 0.029 0.000 0.996 120 L CA -1.228 53.639 54.840 0.045 0.000 0.858 120 L CB 2.076 44.182 42.059 0.077 0.000 1.449 120 L HN -0.010 nan 8.230 nan 0.000 0.411 121 V N 2.306 122.237 119.914 0.027 0.000 2.347 121 V HA 0.432 4.552 4.120 -0.000 0.000 0.280 121 V C -0.337 175.743 176.094 -0.023 0.000 1.021 121 V CA -0.507 61.792 62.300 -0.001 0.000 0.847 121 V CB 1.825 33.652 31.823 0.006 0.000 0.990 121 V HN 0.427 nan 8.190 nan 0.000 0.444 122 V N 4.630 124.489 119.914 -0.091 0.000 2.370 122 V HA 0.409 4.529 4.120 -0.000 0.000 0.283 122 V C -0.261 175.725 176.094 -0.179 0.000 1.023 122 V CA -0.833 61.356 62.300 -0.185 0.000 0.857 122 V CB 1.765 33.383 31.823 -0.342 0.000 0.985 122 V HN 0.756 nan 8.190 nan 0.000 0.443 123 D N 3.881 124.198 120.400 -0.138 0.000 2.339 123 D HA 0.222 4.862 4.640 -0.000 0.000 0.241 123 D C -0.156 176.118 176.300 -0.043 0.000 1.183 123 D CA -0.098 53.853 54.000 -0.082 0.000 0.859 123 D CB 2.105 42.873 40.800 -0.053 0.000 1.067 123 D HN 0.259 nan 8.370 nan 0.000 0.484 124 V N 4.600 124.492 119.914 -0.037 0.000 2.370 124 V HA 0.016 4.136 4.120 -0.000 0.000 0.257 124 V C 1.769 177.826 176.094 -0.060 0.000 1.064 124 V CA -0.080 62.233 62.300 0.022 0.000 0.975 124 V CB 0.443 32.276 31.823 0.017 0.000 1.067 124 V HN 0.473 nan 8.190 nan 0.000 0.485 125 L N 3.447 124.600 121.223 -0.116 0.000 2.131 125 L HA 0.021 4.360 4.340 -0.000 0.000 0.206 125 L C 1.644 178.421 176.870 -0.156 0.000 1.087 125 L CA 0.959 55.721 54.840 -0.129 0.000 0.767 125 L CB -0.378 41.610 42.059 -0.118 0.000 0.917 125 L HN 0.814 nan 8.230 nan 0.000 0.441 126 T N -2.761 111.632 114.554 -0.269 0.000 2.881 126 T HA 0.251 4.601 4.350 -0.000 0.000 0.278 126 T C 0.054 174.677 174.700 -0.128 0.000 0.982 126 T CA -0.552 61.433 62.100 -0.193 0.000 0.989 126 T CB 1.646 70.377 68.868 -0.228 0.000 1.058 126 T HN 0.243 nan 8.240 nan 0.000 0.529 127 D N -0.661 119.696 120.400 -0.071 0.000 2.760 127 D HA 0.113 4.753 4.640 -0.000 0.000 0.314 127 D C -0.451 175.832 176.300 -0.028 0.000 1.464 127 D CA -0.547 53.430 54.000 -0.038 0.000 0.797 127 D CB -0.503 40.285 40.800 -0.020 0.000 1.149 127 D HN 0.419 nan 8.370 nan 0.000 0.455 128 N N 1.927 120.604 118.700 -0.038 0.000 2.626 128 N HA 0.220 4.960 4.740 -0.000 0.000 0.249 128 N C -1.757 173.711 175.510 -0.070 0.000 1.021 128 N CA -1.947 51.080 53.050 -0.038 0.000 0.886 128 N CB 2.168 40.644 38.487 -0.018 0.000 1.149 128 N HN -0.179 nan 8.380 nan 0.000 0.517 129 P HA -0.130 nan 4.420 nan 0.000 0.220 129 P C 0.239 177.445 177.300 -0.156 0.000 1.144 129 P CA 1.056 63.964 63.100 -0.320 0.000 0.800 129 P CB 0.638 31.869 31.700 -0.782 0.000 0.772 130 D N 0.152 120.503 120.400 -0.082 0.000 2.183 130 D HA -0.089 4.550 4.640 -0.000 0.000 0.203 130 D C 0.853 177.148 176.300 -0.008 0.000 0.969 130 D CA 1.135 55.114 54.000 -0.036 0.000 0.842 130 D CB -0.573 40.212 40.800 -0.024 0.000 0.957 130 D HN 0.187 nan 8.370 nan 0.000 0.484 131 D N -0.079 120.324 120.400 0.006 0.000 2.358 131 D HA 0.245 4.885 4.640 -0.000 0.000 0.224 131 D C -0.075 176.282 176.300 0.095 0.000 1.123 131 D CA -0.083 53.939 54.000 0.037 0.000 0.833 131 D CB 0.064 40.886 40.800 0.037 0.000 0.946 131 D HN 0.035 nan 8.370 nan 0.000 0.505 132 A N 0.939 123.817 122.820 0.097 0.000 2.567 132 A HA 0.065 4.385 4.320 -0.000 0.000 0.240 132 A C 0.393 178.066 177.584 0.148 0.000 1.053 132 A CA 0.376 52.524 52.037 0.185 0.000 0.755 132 A CB 0.187 19.263 19.000 0.127 0.000 0.978 132 A HN 0.060 nan 8.150 nan 0.000 0.507 133 K N 2.344 122.734 120.400 -0.017 0.000 2.367 133 K HA 0.403 4.722 4.320 -0.000 0.000 0.263 133 K C -1.124 175.317 176.600 -0.266 0.000 1.000 133 K CA -0.214 55.897 56.287 -0.294 0.000 0.891 133 K CB 0.899 32.987 32.500 -0.687 0.000 1.117 133 K HN 0.581 nan 8.250 nan 0.000 0.443 134 F N 2.215 122.047 119.950 -0.197 0.000 2.485 134 F HA 0.019 4.546 4.527 -0.000 0.000 0.327 134 F C 1.318 177.027 175.800 -0.152 0.000 1.203 134 F CA 0.209 58.126 58.000 -0.139 0.000 1.295 134 F CB 0.434 39.376 39.000 -0.097 0.000 1.191 134 F HN 0.607 nan 8.300 nan 0.000 0.588 135 N N -1.258 117.429 118.700 -0.022 0.000 2.813 135 N HA 0.420 5.160 4.740 -0.000 0.000 0.320 135 N C -0.869 174.664 175.510 0.038 0.000 1.315 135 N CA -0.514 52.521 53.050 -0.026 0.000 0.871 135 N CB 0.600 39.039 38.487 -0.079 0.000 1.241 135 N HN 0.281 nan 8.380 nan 0.000 0.602 136 S N -2.599 113.118 115.700 0.028 0.000 2.525 136 S HA 0.582 5.052 4.470 -0.000 0.000 0.242 136 S C 0.578 175.211 174.600 0.054 0.000 1.164 136 S CA -0.293 57.940 58.200 0.056 0.000 1.154 136 S CB -1.275 61.954 63.200 0.048 0.000 0.875 136 S HN 1.234 nan 8.310 nan 0.000 0.482 137 G N 1.593 110.390 108.800 -0.006 0.000 2.819 137 G HA2 0.147 4.107 3.960 -0.000 0.000 0.682 137 G HA3 0.147 4.107 3.960 -0.000 0.000 0.682 137 G C -0.760 174.157 174.900 0.030 0.000 1.481 137 G CA -0.182 44.903 45.100 -0.025 0.000 0.904 137 G HN 1.717 nan 8.290 nan 0.000 0.563 138 H N -1.626 117.492 119.070 0.081 0.000 3.046 138 H HA 0.880 5.436 4.556 -0.000 0.000 0.361 138 H C 0.207 175.445 175.328 -0.149 0.000 1.235 138 H CA -0.119 55.940 56.048 0.017 0.000 1.146 138 H CB 0.626 30.397 29.762 0.016 0.000 1.859 138 H HN 1.819 nan 8.280 nan 0.000 0.548 139 A N 1.187 124.042 122.820 0.058 0.000 2.507 139 A HA 0.529 4.849 4.320 -0.000 0.000 0.235 139 A C 1.173 178.708 177.584 -0.081 0.000 1.070 139 A CA 0.779 52.724 52.037 -0.152 0.000 0.768 139 A CB -1.140 17.846 19.000 -0.022 0.000 1.011 139 A HN 2.053 nan 8.150 nan 0.000 0.502 140 G N 1.305 109.990 108.800 -0.192 0.000 2.728 140 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.686 140 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.686 140 G C -0.457 174.277 174.900 -0.275 0.000 1.337 140 G CA -0.240 44.731 45.100 -0.216 0.000 0.861 140 G HN 1.038 nan 8.290 nan 0.000 0.597 141 N N 0.459 118.854 118.700 -0.508 0.000 2.408 141 N HA 0.519 5.259 4.740 -0.000 0.000 0.260 141 N C 0.106 175.235 175.510 -0.634 0.000 1.242 141 N CA 0.111 52.785 53.050 -0.627 0.000 0.959 141 N CB 1.479 39.605 38.487 -0.602 0.000 1.201 141 N HN 0.820 nan 8.380 nan 0.000 0.511 142 E N 0.321 120.236 120.200 -0.474 0.000 2.278 142 E HA 0.222 4.572 4.350 -0.000 0.000 0.272 142 E C -1.667 174.971 176.600 0.064 0.000 0.890 142 E CA -0.478 55.842 56.400 -0.134 0.000 0.770 142 E CB 1.180 30.835 29.700 -0.075 0.000 1.212 142 E HN 0.333 nan 8.360 nan 0.000 0.415 143 F N 5.169 125.250 119.950 0.218 0.000 2.404 143 F HA 0.582 5.109 4.527 -0.000 0.000 0.339 143 F C -1.657 174.206 175.800 0.106 0.000 1.105 143 F CA -0.374 57.763 58.000 0.229 0.000 1.087 143 F CB 0.603 39.769 39.000 0.275 0.000 1.143 143 F HN 0.384 nan 8.300 nan 0.000 0.491 144 L N 6.592 127.308 121.223 -0.845 0.000 2.388 144 L HA 0.534 4.874 4.340 -0.000 0.000 0.264 144 L C -1.569 174.854 176.870 -0.746 0.000 0.998 144 L CA -0.613 53.827 54.840 -0.667 0.000 0.817 144 L CB 2.155 43.970 42.059 -0.406 0.000 1.338 144 L HN 0.649 nan 8.230 nan 0.000 0.414 145 F N 1.798 121.404 119.950 -0.573 0.000 2.557 145 F HA 0.609 5.135 4.527 -0.000 0.000 0.316 145 F C -0.720 174.949 175.800 -0.218 0.000 1.141 145 F CA -0.847 56.947 58.000 -0.344 0.000 0.922 145 F CB 1.564 40.448 39.000 -0.193 0.000 1.194 145 F HN 0.075 nan 8.300 nan 0.000 0.443 146 V N 8.298 127.823 119.914 -0.649 0.000 2.381 146 V HA 0.016 4.136 4.120 -0.000 0.000 0.257 146 V C 1.237 177.085 176.094 -0.409 0.000 1.057 146 V CA 0.308 62.344 62.300 -0.441 0.000 1.013 146 V CB 0.360 31.962 31.823 -0.369 0.000 1.069 146 V HN 0.925 nan 8.190 nan 0.000 0.484 147 L N 3.028 124.188 121.223 -0.105 0.000 2.027 147 L HA 0.053 4.393 4.340 -0.000 0.000 0.206 147 L C 1.020 177.885 176.870 -0.009 0.000 1.074 147 L CA 1.486 56.358 54.840 0.052 0.000 0.745 147 L CB 0.195 42.302 42.059 0.080 0.000 0.898 147 L HN 0.633 nan 8.230 nan 0.000 0.433 148 E N -2.762 117.410 120.200 -0.047 0.000 2.413 148 E HA 0.502 4.852 4.350 -0.000 0.000 0.277 148 E C -0.245 176.325 176.600 -0.049 0.000 0.958 148 E CA 0.135 56.513 56.400 -0.038 0.000 0.779 148 E CB 1.988 31.679 29.700 -0.015 0.000 1.278 148 E HN 0.194 nan 8.360 nan 0.000 0.456 149 G N 1.465 110.243 108.800 -0.037 0.000 2.645 149 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.246 149 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.246 149 G C -0.593 174.285 174.900 -0.037 0.000 1.322 149 G CA 0.173 45.256 45.100 -0.030 0.000 0.898 149 G HN 0.608 nan 8.290 nan 0.000 0.573 150 E N -0.751 119.438 120.200 -0.018 0.000 2.187 150 E HA 0.588 4.938 4.350 -0.000 0.000 0.268 150 E C -0.248 176.365 176.600 0.021 0.000 0.896 150 E CA -1.011 55.383 56.400 -0.009 0.000 0.766 150 E CB 0.867 30.569 29.700 0.002 0.000 1.142 150 E HN 0.421 nan 8.360 nan 0.000 0.408 151 I N 3.488 124.076 120.570 0.030 0.000 2.412 151 I HA 0.191 4.360 4.170 -0.000 0.000 0.296 151 I C -0.455 175.766 176.117 0.173 0.000 0.987 151 I CA -0.479 60.885 61.300 0.106 0.000 1.180 151 I CB 1.393 39.444 38.000 0.084 0.000 1.340 151 I HN 0.707 nan 8.210 nan 0.000 0.455 152 H N 6.730 125.885 119.070 0.141 0.000 2.638 152 H HA 0.426 4.982 4.556 -0.000 0.000 0.303 152 H C -0.541 174.887 175.328 0.167 0.000 1.034 152 H CA -0.550 55.574 56.048 0.127 0.000 1.225 152 H CB 1.168 30.981 29.762 0.084 0.000 1.394 152 H HN 0.584 nan 8.280 nan 0.000 0.477 153 M N 5.301 125.100 119.600 0.331 0.000 2.264 153 M HA 0.384 4.864 4.480 -0.000 0.000 0.352 153 M C -1.429 174.995 176.300 0.207 0.000 1.173 153 M CA -0.373 55.050 55.300 0.206 0.000 1.075 153 M CB 0.613 33.393 32.600 0.301 0.000 1.621 153 M HN 0.523 nan 8.290 nan 0.000 0.457 154 K N 4.366 124.766 120.400 -0.001 0.000 2.426 154 K HA 0.648 4.968 4.320 -0.000 0.000 0.251 154 K C -1.908 174.744 176.600 0.087 0.000 0.941 154 K CA -0.580 55.739 56.287 0.053 0.000 0.808 154 K CB 2.419 34.982 32.500 0.106 0.000 1.265 154 K HN 0.835 nan 8.250 nan 0.000 0.432 155 W N 0.021 121.393 121.300 0.121 0.000 3.066 155 W HA 0.603 5.263 4.660 -0.000 0.000 0.330 155 W C -0.132 176.565 176.519 0.297 0.000 1.253 155 W CA -0.094 57.351 57.345 0.166 0.000 1.187 155 W CB 0.064 29.538 29.460 0.024 0.000 1.434 155 W HN 0.877 nan 8.180 nan 0.000 0.572 156 G N 0.927 110.040 108.800 0.521 0.000 2.662 156 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.236 156 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.236 156 G C -0.927 174.053 174.900 0.133 0.000 1.212 156 G CA 0.206 45.471 45.100 0.276 0.000 0.968 156 G HN 1.024 nan 8.290 nan 0.000 0.576 157 D N 2.043 122.421 120.400 -0.036 0.000 2.316 157 D HA 0.370 5.010 4.640 -0.000 0.000 0.245 157 D C 1.783 177.846 176.300 -0.394 0.000 1.171 157 D CA 0.138 54.044 54.000 -0.157 0.000 0.856 157 D CB 1.094 41.826 40.800 -0.113 0.000 1.090 157 D HN 0.625 nan 8.370 nan 0.000 0.476 158 K N 2.474 122.450 120.400 -0.706 0.000 2.362 158 K HA -0.181 4.139 4.320 -0.000 0.000 0.202 158 K C 1.019 177.279 176.600 -0.567 0.000 1.045 158 K CA 1.287 56.866 56.287 -1.181 0.000 0.936 158 K CB 0.207 32.079 32.500 -1.048 0.000 0.747 158 K HN 0.259 nan 8.250 nan 0.000 0.467 159 E N 0.024 120.019 120.200 -0.341 0.000 2.431 159 E HA 0.144 4.494 4.350 -0.000 0.000 0.200 159 E C -0.029 176.473 176.600 -0.162 0.000 0.995 159 E CA 0.098 56.373 56.400 -0.210 0.000 0.915 159 E CB 0.566 30.174 29.700 -0.153 0.000 0.930 159 E HN 0.186 nan 8.360 nan 0.000 0.496 160 N N 0.972 119.571 118.700 -0.170 0.000 2.687 160 N HA 0.138 4.877 4.740 -0.000 0.000 0.275 160 N C -2.838 172.585 175.510 -0.146 0.000 1.789 160 N CA -0.910 52.063 53.050 -0.127 0.000 0.806 160 N CB 1.419 39.848 38.487 -0.095 0.000 1.256 160 N HN 0.052 nan 8.380 nan 0.000 0.500 161 P HA 0.249 nan 4.420 nan 0.000 0.277 161 P C -0.343 176.790 177.300 -0.279 0.000 1.240 161 P CA -0.245 62.751 63.100 -0.174 0.000 0.798 161 P CB 1.946 33.618 31.700 -0.046 0.000 0.979 162 K N 1.174 121.236 120.400 -0.563 0.000 2.087 162 K HA 0.380 4.700 4.320 -0.000 0.000 0.255 162 K C 0.166 176.214 176.600 -0.920 0.000 0.988 162 K CA -0.414 55.394 56.287 -0.798 0.000 0.915 162 K CB 0.828 32.648 32.500 -1.133 0.000 1.043 162 K HN 0.482 nan 8.250 nan 0.000 0.457 163 E N -0.125 119.695 120.200 -0.634 0.000 2.413 163 E HA 0.674 5.024 4.350 -0.000 0.000 0.277 163 E C -1.738 174.795 176.600 -0.112 0.000 0.958 163 E CA -1.198 55.022 56.400 -0.300 0.000 0.779 163 E CB 2.152 31.820 29.700 -0.055 0.000 1.278 163 E HN 0.544 nan 8.360 nan 0.000 0.456 164 A N 1.316 124.151 122.820 0.025 0.000 2.540 164 A HA 0.526 4.846 4.320 -0.000 0.000 0.297 164 A C -2.040 175.497 177.584 -0.079 0.000 1.056 164 A CA -0.634 51.432 52.037 0.048 0.000 0.700 164 A CB 1.188 20.346 19.000 0.264 0.000 1.280 164 A HN 0.374 nan 8.150 nan 0.000 0.398 165 L N 2.480 123.624 121.223 -0.131 0.000 2.264 165 L HA 0.712 5.052 4.340 -0.000 0.000 0.289 165 L C -1.066 175.783 176.870 -0.034 0.000 1.044 165 L CA -0.212 54.544 54.840 -0.141 0.000 0.807 165 L CB 0.599 42.566 42.059 -0.152 0.000 1.192 165 L HN 0.571 nan 8.230 nan 0.000 0.425 166 L N 7.993 129.213 121.223 -0.005 0.000 2.325 166 L HA 0.625 4.965 4.340 -0.000 0.000 0.281 166 L C -2.202 174.646 176.870 -0.037 0.000 1.004 166 L CA -1.651 53.183 54.840 -0.010 0.000 0.823 166 L CB 1.797 43.861 42.059 0.008 0.000 1.236 166 L HN 0.490 nan 8.230 nan 0.000 0.415 167 P HA 0.161 nan 4.420 nan 0.000 0.278 167 P C -0.394 176.834 177.300 -0.119 0.000 1.266 167 P CA -0.423 62.638 63.100 -0.065 0.000 0.807 167 P CB 0.704 32.376 31.700 -0.048 0.000 1.094 168 T N 0.315 114.800 114.554 -0.115 0.000 2.933 168 T HA 0.273 4.623 4.350 -0.000 0.000 0.306 168 T C 1.410 175.971 174.700 -0.232 0.000 1.045 168 T CA 1.861 63.859 62.100 -0.169 0.000 1.143 168 T CB -0.701 68.110 68.868 -0.096 0.000 1.003 168 T HN 0.845 nan 8.240 nan 0.000 0.540 169 G N 1.636 110.151 108.800 -0.474 0.000 2.241 169 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.244 169 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.244 169 G C 0.360 174.942 174.900 -0.530 0.000 0.998 169 G CA 0.040 44.813 45.100 -0.544 0.000 0.621 169 G HN 1.211 nan 8.290 nan 0.000 0.519 170 A N 0.244 122.827 122.820 -0.396 0.000 2.466 170 A HA 0.681 5.000 4.320 -0.000 0.000 0.238 170 A C 0.846 178.258 177.584 -0.288 0.000 1.074 170 A CA 1.303 53.202 52.037 -0.232 0.000 0.774 170 A CB 0.367 19.279 19.000 -0.148 0.000 1.015 170 A HN 2.065 nan 8.150 nan 0.000 0.498 171 S N 1.803 117.457 115.700 -0.078 0.000 2.568 171 S HA 0.877 5.347 4.470 -0.000 0.000 0.293 171 S C -0.486 174.099 174.600 -0.025 0.000 1.089 171 S CA -0.675 57.513 58.200 -0.020 0.000 0.945 171 S CB 1.628 65.000 63.200 0.287 0.000 1.077 171 S HN 1.261 nan 8.310 nan 0.000 0.485 172 M N 0.873 120.410 119.600 -0.105 0.000 2.644 172 M HA 0.655 5.135 4.480 -0.000 0.000 0.273 172 M C -2.169 174.178 176.300 0.078 0.000 1.253 172 M CA -0.659 54.631 55.300 -0.016 0.000 0.852 172 M CB 1.193 33.750 32.600 -0.073 0.000 1.708 172 M HN 0.787 nan 8.290 nan 0.000 0.471 173 F N 1.302 121.227 119.950 -0.041 0.000 2.529 173 F HA 0.761 5.288 4.527 -0.000 0.000 0.320 173 F C -1.796 173.931 175.800 -0.122 0.000 1.118 173 F CA -0.664 57.344 58.000 0.015 0.000 0.915 173 F CB 1.694 40.748 39.000 0.091 0.000 1.161 173 F HN 0.394 nan 8.300 nan 0.000 0.445 174 V N 5.857 125.253 119.914 -0.864 0.000 2.349 174 V HA 0.233 4.353 4.120 -0.000 0.000 0.284 174 V C -0.068 175.433 176.094 -0.988 0.000 1.014 174 V CA -0.880 60.952 62.300 -0.780 0.000 0.826 174 V CB 1.171 32.590 31.823 -0.673 0.000 1.009 174 V HN 0.839 nan 8.190 nan 0.000 0.431 175 E N 3.701 123.470 120.200 -0.718 0.000 2.436 175 E HA 0.064 4.414 4.350 -0.000 0.000 0.262 175 E C 0.467 176.884 176.600 -0.304 0.000 1.063 175 E CA -0.272 55.893 56.400 -0.390 0.000 0.944 175 E CB 0.705 30.416 29.700 0.018 0.000 0.950 175 E HN 0.854 nan 8.360 nan 0.000 0.444 176 E N 3.287 123.337 120.200 -0.251 0.000 2.437 176 E HA -0.152 4.198 4.350 -0.000 0.000 0.263 176 E C -0.153 176.305 176.600 -0.236 0.000 1.030 176 E CA -0.097 56.106 56.400 -0.328 0.000 0.934 176 E CB 0.370 29.811 29.700 -0.432 0.000 0.943 176 E HN 0.724 nan 8.360 nan 0.000 0.444 177 H N -1.226 117.805 119.070 -0.065 0.000 4.646 177 H HA -0.176 4.380 4.556 -0.000 0.000 0.103 177 H C 0.003 175.324 175.328 -0.012 0.000 0.618 177 H CA 1.072 57.104 56.048 -0.026 0.000 1.198 177 H CB -1.686 28.080 29.762 0.007 0.000 0.575 177 H HN 0.422 nan 8.280 nan 0.000 0.644 178 V N 5.697 125.656 119.914 0.075 0.000 2.434 178 V HA 0.054 4.173 4.120 -0.000 0.000 0.281 178 V C -1.394 174.822 176.094 0.205 0.000 1.005 178 V CA -0.273 62.100 62.300 0.122 0.000 1.089 178 V CB 0.730 32.588 31.823 0.058 0.000 0.978 178 V HN 0.108 nan 8.190 nan 0.000 0.474 179 P HA 0.259 nan 4.420 nan 0.000 0.272 179 P C -0.766 176.683 177.300 0.248 0.000 1.223 179 P CA 0.225 63.435 63.100 0.184 0.000 0.784 179 P CB 0.813 32.669 31.700 0.260 0.000 0.923 180 H N -0.658 118.341 119.070 -0.119 0.000 3.014 180 H HA 0.805 5.361 4.556 -0.000 0.000 0.337 180 H C -1.835 173.030 175.328 -0.773 0.000 1.320 180 H CA -1.246 54.523 56.048 -0.465 0.000 1.128 180 H CB 1.214 30.821 29.762 -0.259 0.000 1.862 180 H HN 0.613 nan 8.280 nan 0.000 0.536 181 A N 0.992 123.266 122.820 -0.911 0.000 2.574 181 A HA 0.674 4.994 4.320 -0.000 0.000 0.297 181 A C -2.068 175.229 177.584 -0.478 0.000 1.062 181 A CA -0.685 51.015 52.037 -0.561 0.000 0.686 181 A CB 1.610 20.168 19.000 -0.737 0.000 1.285 181 A HN 0.402 nan 8.150 nan 0.000 0.403 182 F N 0.219 120.350 119.950 0.301 0.000 2.588 182 F HA 0.820 5.347 4.527 -0.000 0.000 0.314 182 F C 0.582 176.479 175.800 0.162 0.000 1.069 182 F CA 0.019 58.164 58.000 0.242 0.000 0.931 182 F CB 3.005 42.133 39.000 0.213 0.000 1.260 182 F HN 0.804 nan 8.300 nan 0.000 0.465 183 T N -0.984 113.731 114.554 0.269 0.000 2.853 183 T HA 0.812 5.162 4.350 -0.000 0.000 0.311 183 T C -0.795 173.969 174.700 0.106 0.000 1.307 183 T CA -0.979 61.159 62.100 0.063 0.000 1.019 183 T CB 1.332 70.193 68.868 -0.012 0.000 1.264 183 T HN 0.898 nan 8.240 nan 0.000 0.497 184 A N 1.252 124.092 122.820 0.033 0.000 2.366 184 A HA 0.752 5.072 4.320 -0.000 0.000 0.249 184 A C 1.031 178.665 177.584 0.083 0.000 1.084 184 A CA -0.197 51.869 52.037 0.048 0.000 0.794 184 A CB -0.645 18.358 19.000 0.005 0.000 1.034 184 A HN 1.823 nan 8.150 nan 0.000 0.491 185 A N 1.004 123.880 122.820 0.093 0.000 2.540 185 A HA 0.386 4.706 4.320 -0.000 0.000 0.239 185 A C 0.695 178.329 177.584 0.082 0.000 1.061 185 A CA 0.093 52.203 52.037 0.121 0.000 0.758 185 A CB -0.280 18.765 19.000 0.077 0.000 0.991 185 A HN 0.964 nan 8.150 nan 0.000 0.502 186 K N 1.946 122.407 120.400 0.101 0.000 2.397 186 K HA 0.097 4.417 4.320 -0.000 0.000 0.263 186 K C 1.241 177.860 176.600 0.031 0.000 1.143 186 K CA 1.682 58.001 56.287 0.053 0.000 1.207 186 K CB -1.062 31.477 32.500 0.065 0.000 0.804 186 K HN 2.013 nan 8.250 nan 0.000 0.494 187 G N 2.963 111.772 108.800 0.015 0.000 2.155 187 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.257 187 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.257 187 G C 0.537 175.441 174.900 0.007 0.000 0.983 187 G CA 0.872 45.977 45.100 0.008 0.000 0.676 187 G HN 0.970 nan 8.290 nan 0.000 0.528 188 T N -2.487 112.073 114.554 0.009 0.000 3.163 188 T HA 0.498 4.848 4.350 -0.000 0.000 0.252 188 T C 2.328 177.027 174.700 -0.002 0.000 1.056 188 T CA 1.300 63.404 62.100 0.006 0.000 0.947 188 T CB 0.473 69.348 68.868 0.011 0.000 1.016 188 T HN 2.169 nan 8.240 nan 0.000 0.554 189 G N 1.851 110.647 108.800 -0.007 0.000 5.426 189 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.297 189 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.297 189 G C 0.297 175.182 174.900 -0.024 0.000 1.422 189 G CA 0.621 45.712 45.100 -0.015 0.000 0.938 189 G HN 1.797 nan 8.290 nan 0.000 0.754 190 S N -0.788 114.899 115.700 -0.022 0.000 2.615 190 S HA 0.981 5.451 4.470 -0.000 0.000 0.269 190 S C -0.512 174.073 174.600 -0.024 0.000 1.161 190 S CA 0.436 58.618 58.200 -0.030 0.000 0.817 190 S CB 1.560 64.739 63.200 -0.035 0.000 1.131 190 S HN 2.486 nan 8.310 nan 0.000 0.467 191 A N 0.599 123.401 122.820 -0.030 0.000 2.552 191 A HA 0.941 5.261 4.320 -0.000 0.000 0.288 191 A C -1.326 176.226 177.584 -0.054 0.000 1.193 191 A CA -0.842 51.174 52.037 -0.035 0.000 0.713 191 A CB 1.757 20.742 19.000 -0.026 0.000 1.305 191 A HN 0.986 nan 8.150 nan 0.000 0.424 192 K N -0.161 120.198 120.400 -0.068 0.000 2.498 192 K HA 0.646 4.965 4.320 -0.000 0.000 0.254 192 K C -2.138 174.397 176.600 -0.108 0.000 0.933 192 K CA -0.603 55.636 56.287 -0.080 0.000 0.806 192 K CB 1.722 34.194 32.500 -0.045 0.000 1.301 192 K HN 0.917 nan 8.250 nan 0.000 0.432 193 L N 1.417 122.558 121.223 -0.138 0.000 2.424 193 L HA 0.622 4.962 4.340 -0.000 0.000 0.258 193 L C -1.043 175.765 176.870 -0.104 0.000 0.995 193 L CA -0.851 53.896 54.840 -0.156 0.000 0.821 193 L CB 1.033 42.905 42.059 -0.311 0.000 1.383 193 L HN 0.661 nan 8.230 nan 0.000 0.410 194 I N 1.729 122.281 120.570 -0.031 0.000 2.336 194 I HA 0.826 4.996 4.170 -0.000 0.000 0.292 194 I C -0.367 175.718 176.117 -0.054 0.000 0.991 194 I CA -0.402 60.898 61.300 0.000 0.000 1.227 194 I CB 1.314 39.361 38.000 0.079 0.000 1.366 194 I HN 1.008 nan 8.210 nan 0.000 0.466 195 A N 7.406 130.204 122.820 -0.038 0.000 2.304 195 A HA 0.678 4.998 4.320 -0.000 0.000 0.314 195 A C -1.198 176.424 177.584 0.063 0.000 1.187 195 A CA -0.469 51.547 52.037 -0.035 0.000 0.810 195 A CB 1.282 20.240 19.000 -0.070 0.000 1.183 195 A HN 0.476 nan 8.150 nan 0.000 0.487 196 V N 4.533 124.542 119.914 0.159 0.000 2.326 196 V HA 0.273 4.393 4.120 -0.000 0.000 0.281 196 V C -0.459 175.801 176.094 0.277 0.000 1.015 196 V CA -0.958 61.486 62.300 0.239 0.000 0.823 196 V CB 1.055 33.092 31.823 0.357 0.000 1.009 196 V HN 0.855 nan 8.190 nan 0.000 0.436 197 N N 5.432 124.213 118.700 0.136 0.000 2.438 197 N HA 0.645 5.385 4.740 -0.000 0.000 0.282 197 N C -0.666 174.905 175.510 0.103 0.000 1.037 197 N CA -0.066 52.992 53.050 0.012 0.000 0.942 197 N CB 2.203 40.620 38.487 -0.115 0.000 1.136 197 N HN 0.641 nan 8.380 nan 0.000 0.481 198 F N 0.000 119.965 119.950 0.025 0.000 2.286 198 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 198 F CA 0.000 58.014 58.000 0.024 0.000 1.383 198 F CB 0.000 39.023 39.000 0.038 0.000 1.145 198 F HN 0.000 nan 8.300 nan 0.000 0.574