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 3d7u_1_A DATA FIRST_RESID 188 DATA SEQUENCE WALNMKELKL LQTIGKGEFG DVMLGDYRGN KVAVKCIKND ATAQAFLAEA DATA SEQUENCE SVMTQLRHSN LVQLLGVIVE EKGGLYIVTE YMAKGSLVDY LRSRGRSVLG DATA SEQUENCE GDCLLKFSLD VCEAMEYLEG NNFVHRDLAA RNVLVSEDNV AKVSDFGLTK DATA SEQUENCE EASXXXXXXK LPVKWTAPEA LREKKFSTKS DVWSFGILLW EIYSFGRVPY DATA SEQUENCE PRIPLKDVVP RVEKGYKMDA PDGCPPAVYE VMKNCWHLDA AMRPSFLQLR DATA SEQUENCE EQLEHIKTHE LHL 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 188 W HA 0.000 nan 4.660 nan 0.000 0.303 188 W C 0.000 176.522 176.519 0.004 0.000 1.175 188 W CA 0.000 57.342 57.345 -0.006 0.000 1.226 188 W CB 0.000 29.449 29.460 -0.019 0.000 1.126 189 A N 2.270 125.206 122.820 0.194 0.000 2.366 189 A HA 0.723 5.043 4.320 0.000 0.000 0.272 189 A C -0.305 177.352 177.584 0.122 0.000 1.135 189 A CA 0.397 52.525 52.037 0.150 0.000 0.804 189 A CB 0.362 19.434 19.000 0.120 0.000 1.064 189 A HN 0.213 nan 8.150 nan 0.000 0.499 190 L N 1.761 123.053 121.223 0.115 0.000 2.304 190 L HA 0.494 4.834 4.340 0.000 0.000 0.268 190 L C 0.197 177.181 176.870 0.190 0.000 1.010 190 L CA -1.045 53.869 54.840 0.124 0.000 0.813 190 L CB 1.431 43.431 42.059 -0.098 0.000 1.315 190 L HN 0.705 nan 8.230 nan 0.000 0.445 191 N N 1.003 119.887 118.700 0.307 0.000 2.392 191 N HA 0.166 4.906 4.740 0.000 0.000 0.283 191 N C 0.400 176.056 175.510 0.244 0.000 1.003 191 N CA -0.462 52.719 53.050 0.217 0.000 0.892 191 N CB 1.766 40.340 38.487 0.145 0.000 1.193 191 N HN 0.601 nan 8.380 nan 0.000 0.487 192 M N 4.130 123.829 119.600 0.165 0.000 2.195 192 M HA -0.096 4.384 4.480 0.000 0.000 0.260 192 M C 1.243 177.598 176.300 0.092 0.000 1.066 192 M CA 1.835 57.216 55.300 0.135 0.000 1.089 192 M CB -0.093 32.571 32.600 0.105 0.000 1.377 192 M HN 0.491 nan 8.290 nan 0.000 0.411 193 K N -0.574 119.864 120.400 0.063 0.000 2.280 193 K HA -0.112 4.208 4.320 0.000 0.000 0.202 193 K C 1.220 177.807 176.600 -0.022 0.000 1.047 193 K CA 0.926 57.223 56.287 0.017 0.000 0.942 193 K CB -0.113 32.392 32.500 0.008 0.000 0.739 193 K HN 0.315 nan 8.250 nan 0.000 0.457 194 E N 0.392 120.566 120.200 -0.043 0.000 2.474 194 E HA 0.087 4.437 4.350 0.000 0.000 0.195 194 E C -0.110 176.371 176.600 -0.199 0.000 1.039 194 E CA 0.088 56.349 56.400 -0.232 0.000 0.881 194 E CB 0.374 29.759 29.700 -0.524 0.000 0.970 194 E HN 0.198 nan 8.360 nan 0.000 0.486 195 L N 1.364 122.627 121.223 0.067 0.000 2.305 195 L HA 0.348 4.688 4.340 0.000 0.000 0.284 195 L C -0.537 176.353 176.870 0.033 0.000 1.013 195 L CA -0.319 54.621 54.840 0.168 0.000 0.819 195 L CB 1.181 43.384 42.059 0.239 0.000 1.227 195 L HN -0.227 nan 8.230 nan 0.000 0.417 196 K N 6.483 126.887 120.400 0.007 0.000 2.425 196 K HA 0.403 4.723 4.320 0.000 0.000 0.259 196 K C -0.992 175.584 176.600 -0.039 0.000 0.978 196 K CA -0.666 55.607 56.287 -0.024 0.000 0.883 196 K CB 1.059 33.541 32.500 -0.030 0.000 1.110 196 K HN 0.640 nan 8.250 nan 0.000 0.436 197 L N 7.079 128.266 121.223 -0.062 0.000 2.485 197 L HA 0.071 4.411 4.340 0.000 0.000 0.279 197 L C 1.277 178.115 176.870 -0.053 0.000 1.124 197 L CA -0.229 54.566 54.840 -0.076 0.000 0.888 197 L CB 0.172 42.166 42.059 -0.109 0.000 1.217 197 L HN 0.681 nan 8.230 nan 0.000 0.464 198 L N 2.960 124.152 121.223 -0.052 0.000 2.022 198 L HA 0.000 4.340 4.340 0.000 0.000 0.204 198 L C 0.966 177.817 176.870 -0.031 0.000 1.076 198 L CA 1.055 55.869 54.840 -0.043 0.000 0.749 198 L CB -0.211 41.813 42.059 -0.057 0.000 0.903 198 L HN 0.728 nan 8.230 nan 0.000 0.439 199 Q N -1.459 118.324 119.800 -0.028 0.000 2.534 199 Q HA 0.312 4.652 4.340 0.000 0.000 0.290 199 Q C -1.318 174.683 176.000 0.001 0.000 0.991 199 Q CA -0.747 55.050 55.803 -0.011 0.000 0.783 199 Q CB 1.736 30.472 28.738 -0.004 0.000 1.470 199 Q HN -0.161 nan 8.270 nan 0.000 0.406 200 T N 2.114 116.675 114.554 0.012 0.000 2.729 200 T HA 0.319 4.670 4.350 0.000 0.000 0.296 200 T C 1.082 175.803 174.700 0.034 0.000 0.928 200 T CA -0.246 61.868 62.100 0.023 0.000 1.045 200 T CB 0.051 68.932 68.868 0.023 0.000 0.902 200 T HN 0.487 nan 8.240 nan 0.000 0.500 201 I N 1.853 122.451 120.570 0.047 0.000 2.500 201 I HA 0.209 4.379 4.170 0.000 0.000 0.252 201 I C 1.446 177.592 176.117 0.048 0.000 1.142 201 I CA 0.284 61.620 61.300 0.061 0.000 1.451 201 I CB 0.095 38.149 38.000 0.090 0.000 1.093 201 I HN 0.649 nan 8.210 nan 0.000 0.430 202 G N 1.065 109.890 108.800 0.042 0.000 2.752 202 G HA2 0.380 4.340 3.960 0.000 0.000 0.298 202 G HA3 0.380 4.340 3.960 0.000 0.000 0.298 202 G C -1.158 173.758 174.900 0.027 0.000 1.434 202 G CA -0.646 44.473 45.100 0.031 0.000 1.004 202 G HN -0.103 nan 8.290 nan 0.000 0.560 203 K N 1.536 121.945 120.400 0.015 0.000 2.404 203 K HA 0.520 4.840 4.320 0.000 0.000 0.257 203 K C 0.498 177.089 176.600 -0.014 0.000 1.026 203 K CA -0.494 55.797 56.287 0.006 0.000 0.951 203 K CB 1.894 34.396 32.500 0.003 0.000 1.203 203 K HN 0.583 nan 8.250 nan 0.000 0.446 204 G N 0.724 109.512 108.800 -0.019 0.000 2.531 204 G HA2 0.051 4.011 3.960 0.000 0.000 0.313 204 G HA3 0.051 4.011 3.960 0.000 0.000 0.313 204 G C 0.371 175.188 174.900 -0.138 0.000 1.238 204 G CA -0.329 44.736 45.100 -0.057 0.000 0.994 204 G HN 0.621 nan 8.290 nan 0.000 0.493 205 E N -0.931 119.095 120.200 -0.290 0.000 2.152 205 E HA -0.023 4.327 4.350 0.000 0.000 0.192 205 E C 1.260 177.458 176.600 -0.670 0.000 0.983 205 E CA 0.885 56.948 56.400 -0.562 0.000 0.818 205 E CB -0.013 29.148 29.700 -0.897 0.000 0.758 205 E HN 0.490 nan 8.360 nan 0.000 0.467 206 F N -0.723 119.224 119.950 -0.005 0.000 2.678 206 F HA 0.374 4.901 4.527 0.000 0.000 0.305 206 F C 0.896 176.697 175.800 0.002 0.000 1.090 206 F CA 0.066 58.063 58.000 -0.005 0.000 1.272 206 F CB 1.535 40.525 39.000 -0.016 0.000 1.060 206 F HN -0.016 nan 8.300 nan 0.000 0.576 207 G N -0.884 107.977 108.800 0.102 0.000 2.451 207 G HA2 0.370 4.330 3.960 0.000 0.000 0.292 207 G HA3 0.370 4.330 3.960 0.000 0.000 0.292 207 G C -2.346 172.590 174.900 0.060 0.000 1.427 207 G CA -0.742 44.410 45.100 0.088 0.000 0.792 207 G HN -0.206 nan 8.290 nan 0.000 0.498 208 D N -0.767 119.678 120.400 0.075 0.000 2.433 208 D HA 0.656 5.296 4.640 0.000 0.000 0.236 208 D C -0.630 175.722 176.300 0.087 0.000 1.026 208 D CA -0.247 53.794 54.000 0.070 0.000 0.884 208 D CB 2.453 43.297 40.800 0.074 0.000 1.384 208 D HN 0.281 nan 8.370 nan 0.000 0.477 209 V N 1.771 121.728 119.914 0.071 0.000 2.588 209 V HA 0.536 4.656 4.120 0.000 0.000 0.304 209 V C -0.236 175.897 176.094 0.064 0.000 1.042 209 V CA -0.605 61.740 62.300 0.076 0.000 0.877 209 V CB 1.736 33.601 31.823 0.069 0.000 0.996 209 V HN 0.435 nan 8.190 nan 0.000 0.425 210 M N 4.615 124.249 119.600 0.056 0.000 2.530 210 M HA 0.583 5.063 4.480 0.000 0.000 0.307 210 M C -1.040 175.273 176.300 0.022 0.000 1.161 210 M CA -0.796 54.522 55.300 0.029 0.000 0.903 210 M CB 2.368 34.966 32.600 -0.004 0.000 1.711 210 M HN 0.550 nan 8.290 nan 0.000 0.451 211 L N 1.595 122.820 121.223 0.003 0.000 2.371 211 L HA 0.869 5.209 4.340 0.000 0.000 0.272 211 L C -0.097 176.724 176.870 -0.082 0.000 1.124 211 L CA 0.653 55.458 54.840 -0.057 0.000 0.816 211 L CB 0.910 42.906 42.059 -0.105 0.000 1.129 211 L HN 0.755 nan 8.230 nan 0.000 0.448 212 G N 2.581 111.320 108.800 -0.101 0.000 2.866 212 G HA2 0.375 4.335 3.960 0.000 0.000 0.289 212 G HA3 0.375 4.335 3.960 0.000 0.000 0.289 212 G C -1.988 172.877 174.900 -0.059 0.000 1.396 212 G CA -0.455 44.605 45.100 -0.067 0.000 0.848 212 G HN 0.630 nan 8.290 nan 0.000 0.515 213 D N -0.833 119.559 120.400 -0.013 0.000 2.620 213 D HA 0.385 5.025 4.640 0.000 0.000 0.252 213 D C -1.900 174.443 176.300 0.072 0.000 1.207 213 D CA -0.399 53.603 54.000 0.003 0.000 0.884 213 D CB 2.102 42.883 40.800 -0.031 0.000 1.262 213 D HN 0.218 nan 8.370 nan 0.000 0.552 214 Y N 4.010 124.291 120.300 -0.031 0.000 2.338 214 Y HA 0.299 4.849 4.550 0.000 0.000 0.328 214 Y C 0.454 176.350 175.900 -0.006 0.000 0.965 214 Y CA -0.537 57.555 58.100 -0.013 0.000 1.208 214 Y CB 0.741 39.202 38.460 0.003 0.000 1.132 214 Y HN 0.536 nan 8.280 nan 0.000 0.469 215 R N 4.176 124.413 120.500 -0.437 0.000 3.416 215 R HA -0.249 4.091 4.340 0.000 0.000 0.263 215 R C 1.040 177.278 176.300 -0.104 0.000 1.053 215 R CA 1.082 57.008 56.100 -0.290 0.000 0.705 215 R CB -1.709 28.413 30.300 -0.297 0.000 1.124 215 R HN 1.311 nan 8.270 nan 0.000 0.444 216 G N -1.328 107.427 108.800 -0.075 0.000 2.225 216 G HA2 -0.347 3.614 3.960 0.000 0.000 0.254 216 G HA3 -0.347 3.614 3.960 0.000 0.000 0.254 216 G C -0.070 174.825 174.900 -0.007 0.000 0.988 216 G CA 0.373 45.452 45.100 -0.036 0.000 0.625 216 G HN 0.522 nan 8.290 nan 0.000 0.527 217 N N 0.393 119.106 118.700 0.022 0.000 2.361 217 N HA 0.538 5.278 4.740 0.000 0.000 0.302 217 N C -0.175 175.351 175.510 0.026 0.000 1.074 217 N CA -0.796 52.277 53.050 0.037 0.000 0.850 217 N CB 1.260 39.791 38.487 0.072 0.000 1.228 217 N HN 0.169 nan 8.380 nan 0.000 0.491 218 K N 0.941 121.329 120.400 -0.021 0.000 2.436 218 K HA 0.292 4.612 4.320 0.000 0.000 0.275 218 K C -0.809 175.769 176.600 -0.037 0.000 0.999 218 K CA 0.093 56.302 56.287 -0.131 0.000 0.980 218 K CB 0.675 32.987 32.500 -0.313 0.000 0.919 218 K HN 0.168 nan 8.250 nan 0.000 0.484 219 V N 0.946 120.827 119.914 -0.056 0.000 3.188 219 V HA 0.554 4.674 4.120 0.000 0.000 0.305 219 V C -1.454 174.675 176.094 0.058 0.000 1.232 219 V CA -0.887 61.446 62.300 0.055 0.000 1.043 219 V CB 2.284 34.148 31.823 0.068 0.000 1.068 219 V HN 0.889 nan 8.190 nan 0.000 0.439 220 A N 2.391 125.282 122.820 0.119 0.000 2.304 220 A HA 0.855 5.175 4.320 0.000 0.000 0.323 220 A C -1.165 176.462 177.584 0.072 0.000 1.195 220 A CA -0.452 51.659 52.037 0.123 0.000 0.826 220 A CB 1.414 20.513 19.000 0.164 0.000 1.184 220 A HN 0.789 nan 8.150 nan 0.000 0.496 221 V N 2.798 122.746 119.914 0.056 0.000 2.487 221 V HA 0.498 4.618 4.120 0.000 0.000 0.298 221 V C 0.000 176.165 176.094 0.117 0.000 1.028 221 V CA -0.635 61.699 62.300 0.057 0.000 0.860 221 V CB 1.557 33.350 31.823 -0.049 0.000 0.991 221 V HN 0.953 nan 8.190 nan 0.000 0.427 222 K N 3.973 124.482 120.400 0.182 0.000 2.259 222 K HA 0.797 5.117 4.320 0.000 0.000 0.252 222 K C -0.780 175.989 176.600 0.283 0.000 0.936 222 K CA -0.450 55.953 56.287 0.194 0.000 0.810 222 K CB 1.893 34.473 32.500 0.134 0.000 1.143 222 K HN 0.951 nan 8.250 nan 0.000 0.427 223 C N 2.650 122.084 119.300 0.225 0.000 2.634 223 C HA 0.703 5.163 4.460 0.000 0.000 0.313 223 C C -0.398 174.653 174.990 0.102 0.000 1.198 223 C CA -1.090 58.010 59.018 0.137 0.000 1.605 223 C CB -0.123 27.679 27.740 0.103 0.000 2.196 223 C HN 0.791 nan 8.230 nan 0.000 0.486 224 I N 2.921 123.540 120.570 0.080 0.000 2.354 224 I HA 0.367 4.537 4.170 0.000 0.000 0.292 224 I C 0.318 176.470 176.117 0.058 0.000 0.989 224 I CA -0.278 61.077 61.300 0.092 0.000 1.188 224 I CB 1.239 39.314 38.000 0.125 0.000 1.342 224 I HN 0.713 nan 8.210 nan 0.000 0.457 225 K N 4.081 124.525 120.400 0.072 0.000 2.107 225 K HA 0.166 4.486 4.320 0.000 0.000 0.251 225 K C 0.822 177.460 176.600 0.064 0.000 1.012 225 K CA -0.483 55.834 56.287 0.050 0.000 0.920 225 K CB 0.275 32.797 32.500 0.036 0.000 1.033 225 K HN 0.609 nan 8.250 nan 0.000 0.478 226 N N 1.874 120.598 118.700 0.040 0.000 2.727 226 N HA -0.203 4.537 4.740 0.000 0.000 0.249 226 N C -1.237 174.298 175.510 0.041 0.000 1.048 226 N CA 0.694 53.769 53.050 0.043 0.000 0.714 226 N CB -0.671 37.858 38.487 0.069 0.000 0.959 226 N HN 0.629 nan 8.380 nan 0.000 0.544 227 D N -0.654 119.762 120.400 0.026 0.000 2.795 227 D HA 0.527 5.168 4.640 0.000 0.000 0.335 227 D C 1.170 177.473 176.300 0.004 0.000 1.262 227 D CA 0.255 54.270 54.000 0.025 0.000 0.885 227 D CB 0.310 41.136 40.800 0.043 0.000 1.047 227 D HN 0.322 nan 8.370 nan 0.000 0.500 228 A N 0.519 123.340 122.820 0.002 0.000 1.927 228 A HA -0.225 4.095 4.320 0.000 0.000 0.220 228 A C 2.058 179.636 177.584 -0.010 0.000 1.185 228 A CA 2.418 54.450 52.037 -0.008 0.000 0.639 228 A CB -0.757 18.241 19.000 -0.002 0.000 0.820 228 A HN 0.494 nan 8.150 nan 0.000 0.451 229 T N -5.028 109.527 114.554 0.002 0.000 3.107 229 T HA 0.474 4.824 4.350 0.000 0.000 0.249 229 T C 1.023 175.732 174.700 0.015 0.000 1.096 229 T CA 1.030 63.133 62.100 0.005 0.000 1.012 229 T CB 0.104 68.979 68.868 0.011 0.000 0.977 229 T HN 1.901 nan 8.240 nan 0.000 0.527 230 A N 1.508 124.340 122.820 0.021 0.000 2.979 230 A HA -0.299 4.021 4.320 0.000 0.000 0.260 230 A C 1.656 179.320 177.584 0.134 0.000 1.282 230 A CA 1.523 53.597 52.037 0.061 0.000 0.971 230 A CB -2.618 16.387 19.000 0.008 0.000 1.124 230 A HN 0.848 nan 8.150 nan 0.000 0.826 231 Q N -1.071 118.774 119.800 0.075 0.000 2.230 231 Q HA 0.234 4.574 4.340 0.000 0.000 0.202 231 Q C 2.009 178.034 176.000 0.041 0.000 0.963 231 Q CA 1.563 57.400 55.803 0.056 0.000 0.866 231 Q CB -0.424 28.330 28.738 0.026 0.000 0.931 231 Q HN 1.392 nan 8.270 nan 0.000 0.452 232 A N 1.277 124.128 122.820 0.052 0.000 1.898 232 A HA -0.127 4.193 4.320 0.000 0.000 0.216 232 A C 1.886 179.488 177.584 0.030 0.000 1.181 232 A CA 1.129 53.180 52.037 0.024 0.000 0.620 232 A CB -0.878 18.142 19.000 0.034 0.000 0.819 232 A HN 0.524 nan 8.150 nan 0.000 0.442 233 F N 0.822 120.745 119.950 -0.045 0.000 2.069 233 F HA -0.194 4.333 4.527 0.000 0.000 0.298 233 F C 1.909 177.674 175.800 -0.057 0.000 1.113 233 F CA 1.932 59.901 58.000 -0.052 0.000 1.214 233 F CB -0.399 38.565 39.000 -0.060 0.000 0.978 233 F HN 0.148 nan 8.300 nan 0.000 0.474 234 L N 0.153 121.331 121.223 -0.074 0.000 2.012 234 L HA -0.239 4.101 4.340 0.000 0.000 0.210 234 L C 2.879 179.612 176.870 -0.229 0.000 1.073 234 L CA 1.357 56.088 54.840 -0.182 0.000 0.748 234 L CB -1.363 40.701 42.059 0.008 0.000 0.891 234 L HN 0.303 nan 8.230 nan 0.000 0.431 235 A N -0.361 122.374 122.820 -0.142 0.000 1.908 235 A HA -0.290 4.030 4.320 0.000 0.000 0.218 235 A C 2.258 179.727 177.584 -0.192 0.000 1.181 235 A CA 2.149 54.105 52.037 -0.134 0.000 0.627 235 A CB -0.553 18.395 19.000 -0.087 0.000 0.818 235 A HN 0.501 nan 8.150 nan 0.000 0.445 236 E N -0.545 119.521 120.200 -0.224 0.000 2.072 236 E HA -0.031 4.320 4.350 0.000 0.000 0.190 236 E C 2.205 178.615 176.600 -0.317 0.000 0.982 236 E CA 0.816 57.080 56.400 -0.227 0.000 0.803 236 E CB -0.223 29.373 29.700 -0.173 0.000 0.755 236 E HN 0.549 nan 8.360 nan 0.000 0.453 237 A N 0.508 123.053 122.820 -0.458 0.000 1.858 237 A HA -0.176 4.144 4.320 0.000 0.000 0.216 237 A C 2.374 179.692 177.584 -0.444 0.000 1.190 237 A CA 1.820 53.554 52.037 -0.506 0.000 0.617 237 A CB -0.736 17.847 19.000 -0.695 0.000 0.827 237 A HN 0.254 nan 8.150 nan 0.000 0.443 238 S N -0.796 114.690 115.700 -0.357 0.000 2.359 238 S HA -0.204 4.267 4.470 0.000 0.000 0.222 238 S C 1.953 176.377 174.600 -0.295 0.000 1.038 238 S CA 1.549 59.581 58.200 -0.280 0.000 1.051 238 S CB -0.865 62.231 63.200 -0.173 0.000 0.944 238 S HN 0.468 nan 8.310 nan 0.000 0.433 239 V N 2.100 121.841 119.914 -0.289 0.000 2.392 239 V HA -0.212 3.908 4.120 0.000 0.000 0.249 239 V C 2.030 177.836 176.094 -0.479 0.000 1.059 239 V CA 1.892 63.973 62.300 -0.365 0.000 1.051 239 V CB -0.484 31.088 31.823 -0.418 0.000 0.658 239 V HN 0.503 nan 8.190 nan 0.000 0.455 240 M N 0.209 119.514 119.600 -0.492 0.000 2.213 240 M HA -0.133 4.347 4.480 0.000 0.000 0.263 240 M C 2.135 178.086 176.300 -0.581 0.000 1.062 240 M CA 2.197 57.163 55.300 -0.557 0.000 1.105 240 M CB -0.747 31.569 32.600 -0.474 0.000 1.385 240 M HN 0.693 nan 8.290 nan 0.000 0.417 241 T N -2.245 111.913 114.554 -0.660 0.000 3.051 241 T HA -0.118 4.232 4.350 0.000 0.000 0.269 241 T C 1.404 175.952 174.700 -0.253 0.000 1.127 241 T CA 0.948 62.572 62.100 -0.793 0.000 1.107 241 T CB -0.190 68.165 68.868 -0.855 0.000 0.898 241 T HN 0.496 nan 8.240 nan 0.000 0.517 242 Q N 0.097 119.767 119.800 -0.216 0.000 2.282 242 Q HA 0.413 4.753 4.340 0.000 0.000 0.206 242 Q C -0.064 175.927 176.000 -0.015 0.000 0.878 242 Q CA -0.073 55.703 55.803 -0.045 0.000 0.944 242 Q CB 0.423 29.174 28.738 0.022 0.000 1.100 242 Q HN 0.511 nan 8.270 nan 0.000 0.509 243 L N 1.000 122.132 121.223 -0.151 0.000 2.295 243 L HA 0.526 4.866 4.340 0.000 0.000 0.285 243 L C -0.162 176.680 176.870 -0.047 0.000 1.035 243 L CA -0.499 54.296 54.840 -0.076 0.000 0.806 243 L CB 1.288 43.127 42.059 -0.365 0.000 1.214 243 L HN -0.050 nan 8.230 nan 0.000 0.426 244 R N 2.400 122.909 120.500 0.015 0.000 2.810 244 R HA 0.382 4.722 4.340 0.000 0.000 0.280 244 R C -1.640 174.472 176.300 -0.314 0.000 1.517 244 R CA -0.648 55.404 56.100 -0.080 0.000 1.063 244 R CB 0.922 31.247 30.300 0.041 0.000 1.275 244 R HN 0.750 nan 8.270 nan 0.000 0.464 245 H N 0.333 119.093 119.070 -0.518 0.000 2.996 245 H HA 0.165 4.721 4.556 0.000 0.000 0.368 245 H C 0.470 175.627 175.328 -0.284 0.000 1.185 245 H CA -0.154 55.534 56.048 -0.601 0.000 1.160 245 H CB 2.135 31.261 29.762 -1.059 0.000 1.820 245 H HN 0.356 nan 8.280 nan 0.000 0.547 246 S N 2.134 117.386 115.700 -0.746 0.000 2.555 246 S HA -0.035 4.436 4.470 0.000 0.000 0.230 246 S C 0.307 174.783 174.600 -0.207 0.000 0.978 246 S CA 0.757 58.722 58.200 -0.392 0.000 0.934 246 S CB -0.102 62.883 63.200 -0.359 0.000 0.766 246 S HN 0.654 nan 8.310 nan 0.000 0.533 247 N N 0.851 119.524 118.700 -0.045 0.000 2.282 247 N HA 0.373 5.113 4.740 0.000 0.000 0.240 247 N C -1.031 174.583 175.510 0.173 0.000 1.182 247 N CA -0.005 53.136 53.050 0.152 0.000 0.874 247 N CB 0.841 39.484 38.487 0.259 0.000 1.126 247 N HN 0.417 nan 8.380 nan 0.000 0.516 248 L N 1.092 122.391 121.223 0.127 0.000 2.362 248 L HA 0.438 4.778 4.340 0.000 0.000 0.275 248 L C 0.094 177.043 176.870 0.132 0.000 0.998 248 L CA -0.921 54.028 54.840 0.182 0.000 0.820 248 L CB 2.748 44.848 42.059 0.069 0.000 1.270 248 L HN -0.270 nan 8.230 nan 0.000 0.415 249 V N 2.616 122.666 119.914 0.227 0.000 2.617 249 V HA -0.094 4.026 4.120 0.000 0.000 0.304 249 V C 0.373 176.523 176.094 0.093 0.000 1.040 249 V CA 0.211 62.599 62.300 0.147 0.000 1.149 249 V CB 0.925 32.851 31.823 0.172 0.000 0.914 249 V HN 0.706 nan 8.190 nan 0.000 0.487 250 Q N 3.981 123.805 119.800 0.040 0.000 2.267 250 Q HA 0.391 4.732 4.340 0.000 0.000 0.255 250 Q C -0.734 175.274 176.000 0.014 0.000 0.923 250 Q CA -0.424 55.384 55.803 0.009 0.000 0.925 250 Q CB 1.357 30.110 28.738 0.024 0.000 1.195 250 Q HN 0.645 nan 8.270 nan 0.000 0.417 251 L N 4.890 126.085 121.223 -0.046 0.000 2.455 251 L HA 0.133 4.473 4.340 0.000 0.000 0.272 251 L C -0.348 176.581 176.870 0.098 0.000 1.174 251 L CA 0.793 55.591 54.840 -0.071 0.000 0.869 251 L CB 0.345 42.205 42.059 -0.332 0.000 1.130 251 L HN 0.973 nan 8.230 nan 0.000 0.474 252 L N 4.386 125.668 121.223 0.098 0.000 2.537 252 L HA 0.520 4.860 4.340 0.000 0.000 0.224 252 L C 0.957 177.950 176.870 0.204 0.000 1.065 252 L CA 0.408 55.336 54.840 0.147 0.000 0.860 252 L CB -0.036 42.045 42.059 0.037 0.000 1.086 252 L HN 0.881 nan 8.230 nan 0.000 0.482 253 G N -0.778 108.105 108.800 0.140 0.000 2.324 253 G HA2 0.329 4.289 3.960 0.000 0.000 0.293 253 G HA3 0.329 4.289 3.960 0.000 0.000 0.293 253 G C -2.108 172.838 174.900 0.077 0.000 1.297 253 G CA -0.529 44.678 45.100 0.179 0.000 0.853 253 G HN -0.302 nan 8.290 nan 0.000 0.535 254 V N 0.283 120.272 119.914 0.124 0.000 2.769 254 V HA 0.735 4.855 4.120 0.000 0.000 0.312 254 V C -0.409 175.793 176.094 0.179 0.000 1.061 254 V CA -0.727 61.669 62.300 0.160 0.000 0.931 254 V CB 1.819 33.740 31.823 0.165 0.000 1.010 254 V HN 0.641 nan 8.190 nan 0.000 0.433 255 I N 4.296 125.006 120.570 0.235 0.000 2.439 255 I HA 0.475 4.645 4.170 0.000 0.000 0.285 255 I C -1.050 175.160 176.117 0.155 0.000 1.021 255 I CA -0.673 60.748 61.300 0.202 0.000 1.091 255 I CB 2.068 40.212 38.000 0.240 0.000 1.242 255 I HN 0.226 nan 8.210 nan 0.000 0.439 256 V N 6.173 126.147 119.914 0.099 0.000 2.325 256 V HA 0.270 4.390 4.120 0.000 0.000 0.280 256 V C -0.167 175.933 176.094 0.010 0.000 1.016 256 V CA -0.685 61.615 62.300 0.000 0.000 0.818 256 V CB 1.329 33.163 31.823 0.019 0.000 1.019 256 V HN 0.673 nan 8.190 nan 0.000 0.434 257 E N 3.382 123.577 120.200 -0.008 0.000 2.259 257 E HA 0.240 4.590 4.350 0.000 0.000 0.281 257 E C 0.378 176.965 176.600 -0.022 0.000 1.027 257 E CA -0.474 55.934 56.400 0.012 0.000 0.838 257 E CB 1.401 31.124 29.700 0.038 0.000 1.066 257 E HN 0.452 nan 8.360 nan 0.000 0.401 258 E N 2.417 122.613 120.200 -0.006 0.000 2.331 258 E HA -0.186 4.165 4.350 0.000 0.000 0.199 258 E C 0.984 177.570 176.600 -0.023 0.000 1.008 258 E CA 1.090 57.481 56.400 -0.014 0.000 0.843 258 E CB 0.113 29.812 29.700 -0.001 0.000 0.761 258 E HN 0.320 nan 8.360 nan 0.000 0.507 259 K N -1.027 119.362 120.400 -0.019 0.000 2.283 259 K HA 0.018 4.338 4.320 0.000 0.000 0.202 259 K C 1.525 178.098 176.600 -0.045 0.000 1.048 259 K CA 0.982 57.256 56.287 -0.021 0.000 0.948 259 K CB 0.012 32.508 32.500 -0.006 0.000 0.742 259 K HN 0.216 nan 8.250 nan 0.000 0.458 260 G N -0.854 107.902 108.800 -0.074 0.000 2.318 260 G HA2 -0.132 3.828 3.960 0.000 0.000 0.172 260 G HA3 -0.132 3.828 3.960 0.000 0.000 0.172 260 G C 0.382 175.162 174.900 -0.200 0.000 1.002 260 G CA -0.484 44.542 45.100 -0.123 0.000 0.697 260 G HN 0.475 nan 8.290 nan 0.000 0.483 261 G N 0.840 109.534 108.800 -0.176 0.000 2.367 261 G HA2 0.511 4.471 3.960 0.000 0.000 0.280 261 G HA3 0.511 4.471 3.960 0.000 0.000 0.280 261 G C 0.042 174.602 174.900 -0.566 0.000 1.175 261 G CA 0.006 44.917 45.100 -0.314 0.000 1.001 261 G HN 0.586 nan 8.290 nan 0.000 0.437 262 L N 2.873 123.571 121.223 -0.875 0.000 2.298 262 L HA 0.467 4.807 4.340 0.000 0.000 0.284 262 L C -0.819 175.495 176.870 -0.926 0.000 1.013 262 L CA -0.829 53.413 54.840 -0.998 0.000 0.824 262 L CB 1.118 42.365 42.059 -1.354 0.000 1.221 262 L HN 0.489 nan 8.230 nan 0.000 0.418 263 Y N 3.166 123.453 120.300 -0.023 0.000 2.499 263 Y HA 0.579 5.129 4.550 0.000 0.000 0.347 263 Y C -0.131 175.951 175.900 0.303 0.000 0.987 263 Y CA -0.790 57.406 58.100 0.160 0.000 1.044 263 Y CB 2.451 40.953 38.460 0.070 0.000 1.245 263 Y HN 0.335 nan 8.280 nan 0.000 0.461 264 I N 3.264 124.063 120.570 0.381 0.000 2.382 264 I HA 0.331 4.501 4.170 0.000 0.000 0.285 264 I C -1.005 175.189 176.117 0.128 0.000 1.007 264 I CA -0.851 60.564 61.300 0.192 0.000 1.142 264 I CB 1.224 39.276 38.000 0.087 0.000 1.289 264 I HN 0.272 nan 8.210 nan 0.000 0.453 265 V N 5.722 125.676 119.914 0.066 0.000 2.432 265 V HA 0.410 4.530 4.120 0.000 0.000 0.275 265 V C 0.328 176.431 176.094 0.014 0.000 1.043 265 V CA 0.011 62.317 62.300 0.010 0.000 0.925 265 V CB 1.424 33.187 31.823 -0.099 0.000 0.985 265 V HN 0.714 nan 8.190 nan 0.000 0.466 266 T N 3.475 118.052 114.554 0.039 0.000 2.906 266 T HA 0.360 4.710 4.350 0.000 0.000 0.295 266 T C -0.359 174.388 174.700 0.080 0.000 1.075 266 T CA -0.646 61.487 62.100 0.055 0.000 1.005 266 T CB 1.680 70.588 68.868 0.067 0.000 1.136 266 T HN 0.939 nan 8.240 nan 0.000 0.498 267 E N 1.471 121.720 120.200 0.080 0.000 2.415 267 E HA 0.032 4.382 4.350 0.000 0.000 0.262 267 E C -0.982 175.704 176.600 0.143 0.000 1.038 267 E CA -0.399 56.062 56.400 0.101 0.000 0.921 267 E CB 0.383 30.125 29.700 0.071 0.000 0.950 267 E HN 0.535 nan 8.360 nan 0.000 0.438 268 Y N 3.712 124.028 120.300 0.026 0.000 2.319 268 Y HA 0.186 4.736 4.550 0.000 0.000 0.328 268 Y C -0.438 175.472 175.900 0.017 0.000 1.133 268 Y CA -0.783 57.331 58.100 0.023 0.000 1.265 268 Y CB 0.932 39.407 38.460 0.026 0.000 1.218 268 Y HN 0.487 nan 8.280 nan 0.000 0.508 269 M N 7.297 126.577 119.600 -0.533 0.000 2.027 269 M HA 0.313 4.793 4.480 0.000 0.000 0.329 269 M C 0.927 176.718 176.300 -0.848 0.000 0.971 269 M CA -0.421 54.581 55.300 -0.496 0.000 0.933 269 M CB 0.720 33.174 32.600 -0.244 0.000 1.392 269 M HN 0.926 nan 8.290 nan 0.000 0.394 270 A N 3.032 125.301 122.820 -0.918 0.000 1.997 270 A HA -0.137 4.183 4.320 0.000 0.000 0.221 270 A C 1.739 179.178 177.584 -0.243 0.000 1.172 270 A CA 1.620 53.273 52.037 -0.640 0.000 0.645 270 A CB -0.131 18.760 19.000 -0.182 0.000 0.813 270 A HN 0.636 nan 8.150 nan 0.000 0.454 271 K N -0.436 119.855 120.400 -0.182 0.000 2.458 271 K HA 0.255 4.576 4.320 0.000 0.000 0.194 271 K C 1.096 177.680 176.600 -0.027 0.000 1.024 271 K CA 0.634 56.892 56.287 -0.047 0.000 1.108 271 K CB -0.773 31.687 32.500 -0.067 0.000 0.846 271 K HN 0.707 nan 8.250 nan 0.000 0.518 272 G N 1.740 110.487 108.800 -0.089 0.000 2.752 272 G HA2 -0.306 3.654 3.960 0.000 0.000 0.234 272 G HA3 -0.306 3.654 3.960 0.000 0.000 0.234 272 G C -0.077 174.786 174.900 -0.061 0.000 1.367 272 G CA -0.060 45.013 45.100 -0.045 0.000 0.879 272 G HN 0.377 nan 8.290 nan 0.000 0.563 273 S N -0.902 114.776 115.700 -0.036 0.000 2.573 273 S HA 0.317 4.787 4.470 0.000 0.000 0.277 273 S C 1.619 176.181 174.600 -0.062 0.000 1.346 273 S CA 0.481 58.646 58.200 -0.057 0.000 1.034 273 S CB 1.338 64.519 63.200 -0.032 0.000 0.879 273 S HN 1.978 nan 8.310 nan 0.000 0.528 274 L N 3.772 124.919 121.223 -0.128 0.000 2.131 274 L HA 0.012 4.352 4.340 0.000 0.000 0.210 274 L C 2.287 179.127 176.870 -0.049 0.000 1.092 274 L CA 1.492 56.221 54.840 -0.186 0.000 0.759 274 L CB -0.898 40.981 42.059 -0.300 0.000 0.903 274 L HN 0.730 nan 8.230 nan 0.000 0.435 275 V N 0.099 120.007 119.914 -0.010 0.000 2.231 275 V HA -0.345 3.776 4.120 0.000 0.000 0.248 275 V C 2.336 178.471 176.094 0.068 0.000 1.054 275 V CA 2.208 64.536 62.300 0.047 0.000 1.015 275 V CB -0.795 31.068 31.823 0.067 0.000 0.638 275 V HN 0.472 nan 8.190 nan 0.000 0.444 276 D N -1.224 119.215 120.400 0.064 0.000 2.084 276 D HA -0.218 4.422 4.640 0.000 0.000 0.194 276 D C 1.971 178.327 176.300 0.095 0.000 0.990 276 D CA 1.783 55.827 54.000 0.072 0.000 0.826 276 D CB -0.494 40.343 40.800 0.063 0.000 0.971 276 D HN 0.556 nan 8.370 nan 0.000 0.453 277 Y N 1.577 121.865 120.300 -0.020 0.000 2.139 277 Y HA -0.249 4.301 4.550 0.000 0.000 0.282 277 Y C 2.280 178.203 175.900 0.040 0.000 1.179 277 Y CA 1.455 59.553 58.100 -0.004 0.000 1.161 277 Y CB -0.399 38.029 38.460 -0.053 0.000 0.970 277 Y HN -0.062 nan 8.280 nan 0.000 0.511 278 L N -0.562 120.738 121.223 0.129 0.000 2.005 278 L HA -0.221 4.119 4.340 0.000 0.000 0.207 278 L C 2.634 179.577 176.870 0.122 0.000 1.072 278 L CA 1.625 56.529 54.840 0.107 0.000 0.744 278 L CB -0.533 41.561 42.059 0.059 0.000 0.895 278 L HN 0.127 nan 8.230 nan 0.000 0.433 279 R N 0.002 120.557 120.500 0.092 0.000 2.083 279 R HA -0.161 4.179 4.340 0.000 0.000 0.237 279 R C 2.628 178.939 176.300 0.018 0.000 1.137 279 R CA 1.762 57.906 56.100 0.074 0.000 0.951 279 R CB -0.595 29.745 30.300 0.067 0.000 0.851 279 R HN 0.506 nan 8.270 nan 0.000 0.434 280 S N 1.159 116.849 115.700 -0.016 0.000 2.363 280 S HA -0.189 4.281 4.470 0.000 0.000 0.218 280 S C 2.030 176.579 174.600 -0.086 0.000 1.035 280 S CA 0.975 59.145 58.200 -0.050 0.000 1.043 280 S CB -0.411 62.754 63.200 -0.059 0.000 0.986 280 S HN 0.268 nan 8.310 nan 0.000 0.423 281 R N 1.673 122.070 120.500 -0.171 0.000 2.092 281 R HA 0.189 4.529 4.340 0.000 0.000 0.231 281 R C 1.677 177.930 176.300 -0.079 0.000 1.119 281 R CA 0.484 56.483 56.100 -0.168 0.000 0.970 281 R CB -1.308 28.791 30.300 -0.334 0.000 0.864 281 R HN 0.669 nan 8.270 nan 0.000 0.440 282 G N 1.661 110.463 108.800 0.002 0.000 2.791 282 G HA2 -0.368 3.592 3.960 0.000 0.000 0.256 282 G HA3 -0.368 3.592 3.960 0.000 0.000 0.256 282 G C 0.674 175.477 174.900 -0.162 0.000 1.380 282 G CA 0.320 45.409 45.100 -0.018 0.000 0.904 282 G HN 0.370 nan 8.290 nan 0.000 0.563 283 R N -0.024 119.981 120.500 -0.824 0.000 2.153 283 R HA -0.216 4.124 4.340 0.000 0.000 0.252 283 R C 2.455 178.616 176.300 -0.232 0.000 1.158 283 R CA 3.309 58.954 56.100 -0.759 0.000 0.975 283 R CB -1.954 27.854 30.300 -0.821 0.000 0.871 283 R HN 1.483 nan 8.270 nan 0.000 0.450 284 S N -0.676 114.913 115.700 -0.184 0.000 2.555 284 S HA 0.076 4.546 4.470 0.000 0.000 0.230 284 S C 1.751 176.320 174.600 -0.052 0.000 0.978 284 S CA 0.578 58.718 58.200 -0.100 0.000 0.934 284 S CB 0.184 63.328 63.200 -0.094 0.000 0.766 284 S HN 0.179 nan 8.310 nan 0.000 0.533 285 V N 0.271 120.168 119.914 -0.029 0.000 2.996 285 V HA 0.345 4.465 4.120 0.000 0.000 0.235 285 V C 0.572 176.688 176.094 0.037 0.000 1.205 285 V CA 0.087 62.384 62.300 -0.005 0.000 1.225 285 V CB -0.172 31.634 31.823 -0.029 0.000 0.995 285 V HN 0.393 nan 8.190 nan 0.000 0.484 286 L N 2.184 123.471 121.223 0.106 0.000 2.342 286 L HA 0.532 4.872 4.340 0.000 0.000 0.285 286 L C 0.994 177.933 176.870 0.115 0.000 1.095 286 L CA -0.001 54.922 54.840 0.138 0.000 0.843 286 L CB 0.119 42.319 42.059 0.234 0.000 1.201 286 L HN 0.289 nan 8.230 nan 0.000 0.445 287 G N 1.773 110.596 108.800 0.038 0.000 2.621 287 G HA2 0.297 4.257 3.960 0.000 0.000 0.271 287 G HA3 0.297 4.257 3.960 0.000 0.000 0.271 287 G C 1.005 175.904 174.900 -0.002 0.000 1.236 287 G CA 0.054 45.163 45.100 0.016 0.000 0.958 287 G HN 0.725 nan 8.290 nan 0.000 0.512 288 G N -0.797 107.996 108.800 -0.012 0.000 2.408 288 G HA2 -0.154 3.807 3.960 0.000 0.000 0.217 288 G HA3 -0.154 3.807 3.960 0.000 0.000 0.217 288 G C 1.292 176.267 174.900 0.124 0.000 1.150 288 G CA 1.279 46.393 45.100 0.024 0.000 0.776 288 G HN 0.513 nan 8.290 nan 0.000 0.542 289 D N -0.152 120.284 120.400 0.059 0.000 2.117 289 D HA -0.116 4.524 4.640 0.000 0.000 0.197 289 D C 2.436 178.726 176.300 -0.017 0.000 0.987 289 D CA 0.986 55.065 54.000 0.132 0.000 0.829 289 D CB -0.561 40.276 40.800 0.062 0.000 0.961 289 D HN 0.266 nan 8.370 nan 0.000 0.460 290 C N 0.624 119.857 119.300 -0.111 0.000 2.413 290 C HA -0.102 4.358 4.460 0.000 0.000 0.276 290 C C 2.874 177.622 174.990 -0.404 0.000 1.236 290 C CA 0.399 59.229 59.018 -0.313 0.000 1.735 290 C CB -1.226 26.374 27.740 -0.235 0.000 2.031 290 C HN 0.292 nan 8.230 nan 0.000 0.474 291 L N 0.180 121.271 121.223 -0.220 0.000 2.017 291 L HA -0.137 4.203 4.340 0.000 0.000 0.208 291 L C 2.553 179.387 176.870 -0.059 0.000 1.073 291 L CA 1.373 56.069 54.840 -0.241 0.000 0.745 291 L CB -0.859 40.820 42.059 -0.633 0.000 0.894 291 L HN 0.380 nan 8.230 nan 0.000 0.432 292 L N 0.344 121.604 121.223 0.061 0.000 2.093 292 L HA -0.192 4.148 4.340 0.000 0.000 0.208 292 L C 2.517 179.422 176.870 0.058 0.000 1.085 292 L CA 1.686 56.602 54.840 0.127 0.000 0.755 292 L CB -0.504 41.577 42.059 0.036 0.000 0.904 292 L HN 0.060 nan 8.230 nan 0.000 0.435 293 K N -0.460 119.918 120.400 -0.037 0.000 2.097 293 K HA -0.177 4.143 4.320 0.000 0.000 0.206 293 K C 1.950 178.568 176.600 0.029 0.000 1.049 293 K CA 1.813 58.062 56.287 -0.064 0.000 0.933 293 K CB -0.666 31.721 32.500 -0.187 0.000 0.717 293 K HN 0.426 nan 8.250 nan 0.000 0.442 294 F N 0.014 119.972 119.950 0.014 0.000 2.146 294 F HA -0.174 4.354 4.527 0.000 0.000 0.298 294 F C 2.268 178.110 175.800 0.070 0.000 1.096 294 F CA 0.775 58.779 58.000 0.007 0.000 1.275 294 F CB -0.066 38.911 39.000 -0.039 0.000 1.008 294 F HN 0.003 nan 8.300 nan 0.000 0.480 295 S N 0.757 116.640 115.700 0.304 0.000 2.368 295 S HA -0.172 4.298 4.470 0.000 0.000 0.225 295 S C 1.975 176.787 174.600 0.353 0.000 1.030 295 S CA 1.045 59.438 58.200 0.321 0.000 0.999 295 S CB -0.515 62.866 63.200 0.301 0.000 0.844 295 S HN 0.268 nan 8.310 nan 0.000 0.459 296 L N 1.242 122.605 121.223 0.234 0.000 2.093 296 L HA -0.140 4.200 4.340 0.000 0.000 0.208 296 L C 2.196 179.163 176.870 0.163 0.000 1.085 296 L CA 1.048 55.993 54.840 0.175 0.000 0.755 296 L CB -0.623 41.499 42.059 0.106 0.000 0.904 296 L HN 0.184 nan 8.230 nan 0.000 0.435 297 D N -0.236 120.268 120.400 0.174 0.000 2.092 297 D HA -0.175 4.465 4.640 0.000 0.000 0.193 297 D C 2.288 178.677 176.300 0.150 0.000 0.994 297 D CA 1.350 55.445 54.000 0.159 0.000 0.828 297 D CB -0.321 40.588 40.800 0.182 0.000 0.963 297 D HN 0.063 nan 8.370 nan 0.000 0.450 298 V N 0.431 120.457 119.914 0.186 0.000 2.343 298 V HA -0.252 3.868 4.120 0.000 0.000 0.247 298 V C 2.723 178.865 176.094 0.079 0.000 1.051 298 V CA 1.435 63.836 62.300 0.167 0.000 1.036 298 V CB -0.547 31.454 31.823 0.296 0.000 0.654 298 V HN 0.365 nan 8.190 nan 0.000 0.451 299 C N 0.232 119.604 119.300 0.119 0.000 2.425 299 C HA -0.166 4.294 4.460 0.000 0.000 0.277 299 C C 2.702 177.605 174.990 -0.144 0.000 1.280 299 C CA 1.522 60.449 59.018 -0.151 0.000 1.744 299 C CB -0.971 26.741 27.740 -0.046 0.000 1.989 299 C HN 0.648 nan 8.230 nan 0.000 0.491 300 E N 0.212 120.401 120.200 -0.018 0.000 2.106 300 E HA -0.091 4.259 4.350 0.000 0.000 0.192 300 E C 2.395 178.881 176.600 -0.191 0.000 0.984 300 E CA 1.127 57.522 56.400 -0.009 0.000 0.806 300 E CB -0.206 29.589 29.700 0.157 0.000 0.750 300 E HN 0.751 nan 8.360 nan 0.000 0.458 301 A N 1.175 123.904 122.820 -0.152 0.000 1.902 301 A HA -0.190 4.130 4.320 0.000 0.000 0.217 301 A C 2.112 179.539 177.584 -0.261 0.000 1.181 301 A CA 1.257 53.153 52.037 -0.234 0.000 0.623 301 A CB -0.261 18.723 19.000 -0.026 0.000 0.818 301 A HN 0.116 nan 8.150 nan 0.000 0.443 302 M N -0.569 118.778 119.600 -0.422 0.000 2.175 302 M HA -0.102 4.378 4.480 0.000 0.000 0.264 302 M C 1.991 177.878 176.300 -0.688 0.000 1.063 302 M CA 1.684 56.494 55.300 -0.817 0.000 1.119 302 M CB -1.388 30.110 32.600 -1.837 0.000 1.377 302 M HN 0.714 nan 8.290 nan 0.000 0.415 303 E N -0.580 119.374 120.200 -0.410 0.000 2.153 303 E HA -0.246 4.105 4.350 0.000 0.000 0.194 303 E C 2.057 178.615 176.600 -0.071 0.000 0.988 303 E CA 1.079 57.422 56.400 -0.095 0.000 0.811 303 E CB -0.187 29.513 29.700 0.000 0.000 0.746 303 E HN 0.505 nan 8.360 nan 0.000 0.466 304 Y N 1.074 121.213 120.300 -0.268 0.000 2.163 304 Y HA -0.171 4.379 4.550 0.000 0.000 0.288 304 Y C 1.917 177.764 175.900 -0.088 0.000 1.136 304 Y CA 1.607 59.571 58.100 -0.226 0.000 1.147 304 Y CB -0.215 37.938 38.460 -0.512 0.000 0.987 304 Y HN 0.010 nan 8.280 nan 0.000 0.509 305 L N 0.269 121.465 121.223 -0.045 0.000 2.017 305 L HA -0.233 4.107 4.340 0.000 0.000 0.208 305 L C 2.600 179.469 176.870 -0.001 0.000 1.073 305 L CA 2.060 56.914 54.840 0.023 0.000 0.745 305 L CB -0.687 41.443 42.059 0.119 0.000 0.894 305 L HN 0.334 nan 8.230 nan 0.000 0.432 306 E N 0.290 120.489 120.200 -0.001 0.000 2.085 306 E HA -0.208 4.142 4.350 0.000 0.000 0.194 306 E C 2.087 178.668 176.600 -0.032 0.000 0.994 306 E CA 1.233 57.669 56.400 0.059 0.000 0.801 306 E CB -0.180 29.634 29.700 0.191 0.000 0.743 306 E HN 0.473 nan 8.360 nan 0.000 0.453 307 G N 0.200 108.944 108.800 -0.093 0.000 2.509 307 G HA2 -0.181 3.779 3.960 0.000 0.000 0.218 307 G HA3 -0.181 3.779 3.960 0.000 0.000 0.218 307 G C 1.265 176.041 174.900 -0.206 0.000 1.124 307 G CA 0.353 45.374 45.100 -0.130 0.000 0.776 307 G HN 0.193 nan 8.290 nan 0.000 0.547 308 N N 0.421 118.957 118.700 -0.274 0.000 2.275 308 N HA 0.017 4.757 4.740 0.000 0.000 0.236 308 N C 0.286 175.525 175.510 -0.453 0.000 1.154 308 N CA -0.161 52.702 53.050 -0.311 0.000 0.866 308 N CB 0.273 38.593 38.487 -0.279 0.000 1.093 308 N HN 0.154 nan 8.380 nan 0.000 0.515 309 N N 0.147 118.666 118.700 -0.302 0.000 2.735 309 N HA -0.200 4.540 4.740 0.000 0.000 0.248 309 N C -1.416 173.858 175.510 -0.392 0.000 1.083 309 N CA 0.632 53.495 53.050 -0.312 0.000 0.703 309 N CB -1.509 36.770 38.487 -0.347 0.000 1.005 309 N HN 0.227 nan 8.380 nan 0.000 0.550 310 F N -1.084 118.842 119.950 -0.039 0.000 2.522 310 F HA 0.654 5.181 4.527 0.000 0.000 0.324 310 F C 0.523 176.345 175.800 0.037 0.000 1.077 310 F CA -1.038 56.953 58.000 -0.016 0.000 0.944 310 F CB 1.588 40.569 39.000 -0.032 0.000 1.175 310 F HN -0.259 nan 8.300 nan 0.000 0.468 311 V N 2.751 122.821 119.914 0.260 0.000 2.487 311 V HA 0.140 4.260 4.120 0.000 0.000 0.298 311 V C 0.624 176.768 176.094 0.083 0.000 1.028 311 V CA -0.539 61.870 62.300 0.182 0.000 0.860 311 V CB 1.335 33.245 31.823 0.144 0.000 0.991 311 V HN 0.854 nan 8.190 nan 0.000 0.427 312 H N 4.905 123.990 119.070 0.026 0.000 2.403 312 H HA 0.040 4.596 4.556 0.000 0.000 0.298 312 H C 1.476 176.683 175.328 -0.202 0.000 1.059 312 H CA 1.638 57.663 56.048 -0.039 0.000 1.363 312 H CB 0.395 30.164 29.762 0.012 0.000 1.410 312 H HN 0.710 nan 8.280 nan 0.000 0.528 313 R N -0.408 119.976 120.500 -0.193 0.000 4.024 313 R HA -0.214 4.126 4.340 0.000 0.000 0.391 313 R C -0.371 175.896 176.300 -0.056 0.000 1.157 313 R CA 1.297 57.049 56.100 -0.579 0.000 1.215 313 R CB -1.390 28.342 30.300 -0.948 0.000 1.738 313 R HN 0.335 nan 8.270 nan 0.000 0.566 314 D N -0.257 120.299 120.400 0.261 0.000 2.822 314 D HA 0.131 4.771 4.640 0.000 0.000 0.327 314 D C -1.086 175.315 176.300 0.168 0.000 1.577 314 D CA -0.412 53.697 54.000 0.181 0.000 0.785 314 D CB 0.409 41.209 40.800 -0.001 0.000 1.199 314 D HN 0.035 nan 8.370 nan 0.000 0.443 315 L N 1.665 122.959 121.223 0.118 0.000 2.418 315 L HA 0.672 5.012 4.340 0.000 0.000 0.274 315 L C -0.451 176.428 176.870 0.015 0.000 1.135 315 L CA 0.274 55.056 54.840 -0.097 0.000 0.870 315 L CB 0.342 42.407 42.059 0.011 0.000 1.154 315 L HN 0.177 nan 8.230 nan 0.000 0.462 316 A N 3.912 126.666 122.820 -0.110 0.000 2.601 316 A HA 0.692 5.012 4.320 0.000 0.000 0.291 316 A C 0.503 178.053 177.584 -0.056 0.000 1.075 316 A CA -0.153 51.807 52.037 -0.127 0.000 0.671 316 A CB 0.453 18.942 19.000 -0.850 0.000 1.277 316 A HN 0.987 nan 8.150 nan 0.000 0.417 317 A N 0.531 123.401 122.820 0.083 0.000 2.024 317 A HA -0.154 4.166 4.320 0.000 0.000 0.220 317 A C 1.968 179.529 177.584 -0.039 0.000 1.164 317 A CA 2.112 54.169 52.037 0.033 0.000 0.643 317 A CB -0.611 18.454 19.000 0.109 0.000 0.806 317 A HN 1.079 nan 8.150 nan 0.000 0.451 318 R N -0.678 119.779 120.500 -0.071 0.000 2.115 318 R HA -0.014 4.326 4.340 0.000 0.000 0.230 318 R C 0.606 176.841 176.300 -0.108 0.000 1.111 318 R CA 1.512 57.561 56.100 -0.085 0.000 0.976 318 R CB -0.479 29.753 30.300 -0.114 0.000 0.870 318 R HN 0.337 nan 8.270 nan 0.000 0.445 319 N N 0.882 119.495 118.700 -0.145 0.000 2.370 319 N HA 0.088 4.828 4.740 0.000 0.000 0.198 319 N C -0.880 174.535 175.510 -0.158 0.000 1.156 319 N CA 0.208 53.169 53.050 -0.147 0.000 0.839 319 N CB 1.043 39.439 38.487 -0.152 0.000 0.989 319 N HN 0.014 nan 8.380 nan 0.000 0.468 320 V N 1.974 121.805 119.914 -0.139 0.000 2.409 320 V HA 0.413 4.533 4.120 0.000 0.000 0.291 320 V C 0.113 176.116 176.094 -0.152 0.000 1.020 320 V CA -0.705 61.509 62.300 -0.143 0.000 0.848 320 V CB 2.048 33.788 31.823 -0.139 0.000 0.990 320 V HN -0.017 nan 8.190 nan 0.000 0.430 321 L N 4.715 125.852 121.223 -0.142 0.000 2.334 321 L HA 0.759 5.099 4.340 0.000 0.000 0.270 321 L C -0.687 176.067 176.870 -0.193 0.000 1.018 321 L CA -1.035 53.714 54.840 -0.152 0.000 0.811 321 L CB 2.089 44.078 42.059 -0.116 0.000 1.271 321 L HN 0.308 nan 8.230 nan 0.000 0.443 322 V N 0.116 119.894 119.914 -0.227 0.000 2.487 322 V HA 0.340 4.461 4.120 0.000 0.000 0.298 322 V C 0.213 176.185 176.094 -0.204 0.000 1.028 322 V CA -0.639 61.505 62.300 -0.260 0.000 0.860 322 V CB 1.678 33.227 31.823 -0.456 0.000 0.991 322 V HN 0.949 nan 8.190 nan 0.000 0.427 323 S N 2.533 118.145 115.700 -0.146 0.000 2.634 323 S HA 0.226 4.696 4.470 0.000 0.000 0.261 323 S C 1.063 175.603 174.600 -0.100 0.000 1.271 323 S CA 0.139 58.263 58.200 -0.125 0.000 0.985 323 S CB 1.068 64.224 63.200 -0.073 0.000 0.968 323 S HN 0.745 nan 8.310 nan 0.000 0.568 324 E N 0.956 121.113 120.200 -0.071 0.000 2.160 324 E HA -0.178 4.172 4.350 0.000 0.000 0.195 324 E C 0.391 176.990 176.600 -0.001 0.000 0.991 324 E CA 1.907 58.294 56.400 -0.022 0.000 0.810 324 E CB -0.573 29.133 29.700 0.010 0.000 0.742 324 E HN 0.889 nan 8.360 nan 0.000 0.466 325 D N -0.958 119.437 120.400 -0.008 0.000 3.058 325 D HA 0.144 4.784 4.640 0.000 0.000 0.272 325 D C -0.508 175.789 176.300 -0.005 0.000 1.350 325 D CA -0.362 53.639 54.000 0.002 0.000 0.863 325 D CB -0.465 40.338 40.800 0.004 0.000 1.064 325 D HN -0.020 nan 8.370 nan 0.000 0.488 326 N N -0.538 118.153 118.700 -0.016 0.000 2.714 326 N HA -0.153 4.587 4.740 0.000 0.000 0.250 326 N C -0.759 174.790 175.510 0.065 0.000 1.117 326 N CA 0.588 53.635 53.050 -0.005 0.000 0.719 326 N CB -1.282 37.205 38.487 -0.000 0.000 1.081 326 N HN 0.310 nan 8.380 nan 0.000 0.557 327 V N 0.633 120.562 119.914 0.025 0.000 2.383 327 V HA 0.558 4.678 4.120 0.000 0.000 0.275 327 V C 0.905 177.022 176.094 0.038 0.000 1.036 327 V CA -0.768 61.562 62.300 0.050 0.000 0.889 327 V CB 1.503 33.331 31.823 0.008 0.000 0.985 327 V HN 0.352 nan 8.190 nan 0.000 0.459 328 A N 6.344 129.227 122.820 0.105 0.000 2.366 328 A HA 0.657 4.977 4.320 0.000 0.000 0.272 328 A C 0.088 177.672 177.584 0.000 0.000 1.135 328 A CA -0.359 51.666 52.037 -0.020 0.000 0.804 328 A CB 0.301 19.283 19.000 -0.030 0.000 1.064 328 A HN 0.838 nan 8.150 nan 0.000 0.499 329 K N 1.888 122.266 120.400 -0.038 0.000 2.468 329 K HA 0.498 4.818 4.320 0.000 0.000 0.252 329 K C -1.161 175.430 176.600 -0.015 0.000 0.932 329 K CA -0.850 55.441 56.287 0.007 0.000 0.794 329 K CB 2.342 34.853 32.500 0.018 0.000 1.241 329 K HN 0.407 nan 8.250 nan 0.000 0.428 330 V N 2.147 122.072 119.914 0.018 0.000 2.811 330 V HA 0.146 4.267 4.120 0.000 0.000 0.302 330 V C 0.529 176.565 176.094 -0.096 0.000 1.063 330 V CA 0.148 62.407 62.300 -0.068 0.000 1.088 330 V CB 1.040 32.831 31.823 -0.053 0.000 0.982 330 V HN 1.048 nan 8.190 nan 0.000 0.485 331 S N 1.698 117.201 115.700 -0.328 0.000 2.911 331 S HA 0.542 5.012 4.470 0.000 0.000 0.319 331 S C -0.440 173.703 174.600 -0.762 0.000 1.154 331 S CA -0.381 57.533 58.200 -0.476 0.000 0.857 331 S CB 1.511 64.612 63.200 -0.164 0.000 1.279 331 S HN 0.804 nan 8.310 nan 0.000 0.593 332 D N -0.038 120.054 120.400 -0.514 0.000 3.082 332 D HA -0.148 4.492 4.640 0.000 0.000 0.234 332 D C -0.842 175.111 176.300 -0.578 0.000 1.159 332 D CA 0.324 54.105 54.000 -0.365 0.000 0.875 332 D CB -1.304 39.374 40.800 -0.204 0.000 0.946 332 D HN 0.518 nan 8.370 nan 0.000 0.411 333 F N 0.047 119.888 119.950 -0.182 0.000 2.663 333 F HA 0.297 4.824 4.527 0.000 0.000 0.299 333 F C 2.285 177.895 175.800 -0.317 0.000 1.143 333 F CA 0.065 57.868 58.000 -0.328 0.000 1.387 333 F CB 0.303 39.132 39.000 -0.284 0.000 1.019 333 F HN 0.300 nan 8.300 nan 0.000 0.523 334 G N 0.892 109.589 108.800 -0.171 0.000 2.491 334 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 334 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 334 G C 1.478 176.260 174.900 -0.196 0.000 1.180 334 G CA 0.675 45.681 45.100 -0.158 0.000 0.774 334 G HN 0.414 nan 8.290 nan 0.000 0.562 335 L N 1.351 122.411 121.223 -0.273 0.000 2.627 335 L HA 0.120 4.460 4.340 0.000 0.000 0.233 335 L C 0.538 177.248 176.870 -0.266 0.000 1.144 335 L CA -0.201 54.476 54.840 -0.271 0.000 0.892 335 L CB -0.406 41.468 42.059 -0.308 0.000 1.039 335 L HN -0.004 nan 8.230 nan 0.000 0.442 336 T N 2.007 116.409 114.554 -0.254 0.000 2.769 336 T HA 0.283 4.633 4.350 0.000 0.000 0.293 336 T C 0.104 174.762 174.700 -0.070 0.000 0.931 336 T CA 0.202 62.194 62.100 -0.179 0.000 1.139 336 T CB 0.478 69.245 68.868 -0.167 0.000 0.881 336 T HN 0.213 nan 8.240 nan 0.000 0.532 337 K N 2.394 122.813 120.400 0.033 0.000 2.509 337 K HA 0.413 4.733 4.320 0.000 0.000 0.266 337 K C -0.488 176.240 176.600 0.214 0.000 0.987 337 K CA -1.070 55.290 56.287 0.122 0.000 0.868 337 K CB 2.070 34.585 32.500 0.025 0.000 1.421 337 K HN 0.413 nan 8.250 nan 0.000 0.444 338 E N 0.780 121.072 120.200 0.154 0.000 2.425 338 E HA 0.132 4.482 4.350 0.000 0.000 0.258 338 E C -0.344 176.269 176.600 0.022 0.000 1.151 338 E CA -0.052 56.342 56.400 -0.010 0.000 0.958 338 E CB 0.379 30.003 29.700 -0.127 0.000 0.968 338 E HN 0.588 nan 8.360 nan 0.000 0.451 339 A N 2.759 125.581 122.820 0.004 0.000 2.500 339 A HA -0.084 4.236 4.320 0.000 0.000 0.286 339 A C 0.325 177.941 177.584 0.053 0.000 1.170 339 A CA 0.390 52.458 52.037 0.050 0.000 0.951 339 A CB -1.061 17.955 19.000 0.026 0.000 0.965 339 A HN 0.530 nan 8.150 nan 0.000 0.551 348 L N 4.233 125.469 121.223 0.021 0.000 2.292 348 L HA 0.430 4.770 4.340 0.000 0.000 0.284 348 L C -1.668 175.280 176.870 0.130 0.000 1.065 348 L CA -1.878 53.011 54.840 0.082 0.000 0.806 348 L CB 0.898 43.068 42.059 0.186 0.000 1.175 348 L HN 0.334 nan 8.230 nan 0.000 0.431 349 P HA 0.011 nan 4.420 nan 0.000 0.264 349 P C 1.057 178.559 177.300 0.337 0.000 1.236 349 P CA -0.120 63.139 63.100 0.266 0.000 0.811 349 P CB 1.062 32.906 31.700 0.241 0.000 0.840 350 V N 4.825 124.874 119.914 0.225 0.000 2.278 350 V HA -0.289 3.831 4.120 0.000 0.000 0.251 350 V C 2.389 178.544 176.094 0.101 0.000 1.062 350 V CA 2.061 64.433 62.300 0.119 0.000 1.038 350 V CB -1.051 30.792 31.823 0.033 0.000 0.646 350 V HN 0.550 nan 8.190 nan 0.000 0.447 351 K N -1.662 118.828 120.400 0.150 0.000 2.442 351 K HA -0.132 4.188 4.320 0.000 0.000 0.198 351 K C 1.715 178.280 176.600 -0.057 0.000 1.042 351 K CA 1.164 57.394 56.287 -0.095 0.000 0.958 351 K CB -0.083 32.224 32.500 -0.323 0.000 0.766 351 K HN 0.604 nan 8.250 nan 0.000 0.474 352 W N 0.628 122.062 121.300 0.222 0.000 2.975 352 W HA 0.118 4.778 4.660 -0.000 0.000 0.316 352 W C 0.030 176.760 176.519 0.351 0.000 1.131 352 W CA -0.167 57.366 57.345 0.313 0.000 1.624 352 W CB 0.541 30.159 29.460 0.263 0.000 1.038 352 W HN -0.199 nan 8.180 nan 0.000 0.571 353 T N 1.593 116.383 114.554 0.394 0.000 2.889 353 T HA 0.499 4.849 4.350 0.000 0.000 0.291 353 T C 0.366 174.932 174.700 -0.223 0.000 0.995 353 T CA -0.309 61.909 62.100 0.197 0.000 1.092 353 T CB 2.061 71.037 68.868 0.180 0.000 0.954 353 T HN -0.028 nan 8.240 nan 0.000 0.506 354 A N 4.593 127.132 122.820 -0.468 0.000 2.445 354 A HA 0.383 4.703 4.320 0.000 0.000 0.242 354 A C -1.228 175.913 177.584 -0.738 0.000 1.075 354 A CA -1.202 50.176 52.037 -1.098 0.000 0.777 354 A CB -0.189 18.411 19.000 -0.668 0.000 1.013 354 A HN 0.538 nan 8.150 nan 0.000 0.493 355 P HA -0.224 nan 4.420 nan 0.000 0.214 355 P C 0.883 177.993 177.300 -0.318 0.000 1.169 355 P CA 2.027 64.851 63.100 -0.460 0.000 0.908 355 P CB 0.058 31.505 31.700 -0.422 0.000 0.791 356 E N -0.046 119.971 120.200 -0.306 0.000 2.160 356 E HA -0.172 4.178 4.350 0.000 0.000 0.195 356 E C 2.026 178.489 176.600 -0.229 0.000 0.991 356 E CA 1.600 57.871 56.400 -0.215 0.000 0.810 356 E CB -1.532 28.061 29.700 -0.178 0.000 0.742 356 E HN 0.212 nan 8.360 nan 0.000 0.466 357 A N 1.111 123.730 122.820 -0.336 0.000 1.873 357 A HA -0.085 4.236 4.320 0.000 0.000 0.215 357 A C 2.251 179.745 177.584 -0.150 0.000 1.186 357 A CA 1.229 53.054 52.037 -0.354 0.000 0.616 357 A CB -0.727 17.852 19.000 -0.701 0.000 0.823 357 A HN 0.237 nan 8.150 nan 0.000 0.442 358 L N -1.336 119.801 121.223 -0.142 0.000 2.131 358 L HA -0.134 4.206 4.340 0.000 0.000 0.210 358 L C 2.758 179.592 176.870 -0.060 0.000 1.092 358 L CA 1.715 56.514 54.840 -0.069 0.000 0.759 358 L CB -0.364 41.643 42.059 -0.087 0.000 0.903 358 L HN 0.461 nan 8.230 nan 0.000 0.435 359 R N 0.303 120.750 120.500 -0.088 0.000 2.064 359 R HA 0.025 4.366 4.340 0.000 0.000 0.221 359 R C 0.592 176.862 176.300 -0.049 0.000 1.136 359 R CA 0.315 56.375 56.100 -0.066 0.000 0.980 359 R CB 0.251 30.503 30.300 -0.080 0.000 0.876 359 R HN 0.265 nan 8.270 nan 0.000 0.437 360 E N 0.684 120.848 120.200 -0.061 0.000 2.373 360 E HA -0.015 4.335 4.350 0.000 0.000 0.263 360 E C 0.318 176.911 176.600 -0.012 0.000 1.073 360 E CA -0.044 56.332 56.400 -0.040 0.000 0.894 360 E CB 1.079 30.746 29.700 -0.054 0.000 1.008 360 E HN 0.293 nan 8.360 nan 0.000 0.420 361 K N 1.269 121.672 120.400 0.005 0.000 2.418 361 K HA 0.086 4.406 4.320 0.000 0.000 0.195 361 K C 0.110 176.743 176.600 0.055 0.000 1.035 361 K CA 0.661 56.964 56.287 0.027 0.000 1.003 361 K CB 0.274 32.786 32.500 0.020 0.000 0.793 361 K HN 0.132 nan 8.250 nan 0.000 0.494 362 K N 0.901 121.330 120.400 0.047 0.000 2.164 362 K HA 0.314 4.635 4.320 0.000 0.000 0.258 362 K C -1.391 175.275 176.600 0.110 0.000 0.951 362 K CA -0.778 55.559 56.287 0.083 0.000 0.844 362 K CB 1.408 33.940 32.500 0.053 0.000 1.099 362 K HN -0.090 nan 8.250 nan 0.000 0.435 363 F N 0.814 120.777 119.950 0.022 0.000 2.523 363 F HA 0.416 4.943 4.527 0.000 0.000 0.329 363 F C -0.046 175.785 175.800 0.052 0.000 1.061 363 F CA -0.011 58.012 58.000 0.039 0.000 0.967 363 F CB 1.704 40.733 39.000 0.049 0.000 1.218 363 F HN 0.645 nan 8.300 nan 0.000 0.480 364 S N 0.595 116.486 115.700 0.318 0.000 2.625 364 S HA 0.263 4.733 4.470 0.000 0.000 0.271 364 S C 0.067 174.869 174.600 0.337 0.000 1.161 364 S CA -0.429 57.932 58.200 0.267 0.000 0.820 364 S CB 1.380 64.642 63.200 0.104 0.000 1.137 364 S HN 0.576 nan 8.310 nan 0.000 0.470 365 T N 1.827 116.544 114.554 0.273 0.000 2.778 365 T HA -0.099 4.251 4.350 0.000 0.000 0.269 365 T C 1.476 176.320 174.700 0.241 0.000 1.050 365 T CA 1.523 63.808 62.100 0.309 0.000 1.137 365 T CB -0.377 68.636 68.868 0.242 0.000 0.860 365 T HN 0.497 nan 8.240 nan 0.000 0.468 366 K N 1.350 121.832 120.400 0.137 0.000 2.209 366 K HA 0.054 4.375 4.320 0.000 0.000 0.204 366 K C 2.517 179.206 176.600 0.147 0.000 1.048 366 K CA 0.832 57.174 56.287 0.093 0.000 0.940 366 K CB -0.449 32.085 32.500 0.057 0.000 0.729 366 K HN 0.366 nan 8.250 nan 0.000 0.451 367 S N 1.406 117.161 115.700 0.091 0.000 2.414 367 S HA -0.076 4.394 4.470 0.000 0.000 0.227 367 S C 1.414 176.252 174.600 0.396 0.000 1.022 367 S CA 0.801 59.008 58.200 0.011 0.000 0.958 367 S CB -0.083 62.618 63.200 -0.833 0.000 0.797 367 S HN 0.234 nan 8.310 nan 0.000 0.493 368 D N 1.616 122.353 120.400 0.561 0.000 2.117 368 D HA -0.054 4.586 4.640 0.000 0.000 0.197 368 D C 2.057 178.723 176.300 0.609 0.000 0.987 368 D CA 0.762 55.156 54.000 0.656 0.000 0.829 368 D CB -0.389 40.817 40.800 0.677 0.000 0.961 368 D HN 0.164 nan 8.370 nan 0.000 0.460 369 V N 1.021 121.133 119.914 0.331 0.000 2.332 369 V HA -0.216 3.904 4.120 0.000 0.000 0.248 369 V C 2.201 178.483 176.094 0.313 0.000 1.055 369 V CA 1.384 63.715 62.300 0.052 0.000 1.038 369 V CB -0.455 31.208 31.823 -0.266 0.000 0.651 369 V HN 0.406 nan 8.190 nan 0.000 0.450 370 W N 1.219 122.646 121.300 0.211 0.000 2.335 370 W HA -0.226 4.434 4.660 0.000 0.000 0.311 370 W C 2.538 179.298 176.519 0.402 0.000 1.213 370 W CA 2.270 59.791 57.345 0.294 0.000 1.274 370 W CB -0.628 28.968 29.460 0.227 0.000 1.148 370 W HN 0.368 nan 8.180 nan 0.000 0.498 371 S N 0.739 116.884 115.700 0.740 0.000 2.382 371 S HA -0.241 4.229 4.470 0.000 0.000 0.228 371 S C 1.559 176.495 174.600 0.560 0.000 1.027 371 S CA 1.557 60.168 58.200 0.684 0.000 0.991 371 S CB -1.131 62.453 63.200 0.640 0.000 0.823 371 S HN 0.317 nan 8.310 nan 0.000 0.469 372 F N 2.845 123.024 119.950 0.381 0.000 2.126 372 F HA -0.032 4.495 4.527 0.000 0.000 0.299 372 F C 2.319 178.236 175.800 0.195 0.000 1.096 372 F CA 1.172 59.356 58.000 0.307 0.000 1.255 372 F CB -1.090 38.133 39.000 0.373 0.000 0.997 372 F HN 0.211 nan 8.300 nan 0.000 0.479 373 G N 1.222 110.087 108.800 0.108 0.000 2.476 373 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 373 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 373 G C 1.687 176.668 174.900 0.135 0.000 1.164 373 G CA 1.186 46.150 45.100 -0.225 0.000 0.768 373 G HN 0.358 nan 8.290 nan 0.000 0.560 374 I N 0.803 121.623 120.570 0.417 0.000 2.179 374 I HA -0.106 4.064 4.170 0.000 0.000 0.242 374 I C 2.719 179.049 176.117 0.355 0.000 1.088 374 I CA 0.821 62.345 61.300 0.373 0.000 1.357 374 I CB -1.226 36.909 38.000 0.225 0.000 1.051 374 I HN 0.205 nan 8.210 nan 0.000 0.409 375 L N 0.369 121.781 121.223 0.315 0.000 2.042 375 L HA -0.229 4.111 4.340 0.000 0.000 0.210 375 L C 2.620 179.553 176.870 0.104 0.000 1.076 375 L CA 1.417 56.408 54.840 0.252 0.000 0.749 375 L CB -0.203 41.959 42.059 0.172 0.000 0.893 375 L HN 0.129 nan 8.230 nan 0.000 0.432 376 L N -1.377 119.782 121.223 -0.106 0.000 2.012 376 L HA -0.296 4.044 4.340 0.000 0.000 0.210 376 L C 2.378 179.339 176.870 0.151 0.000 1.073 376 L CA 2.078 56.865 54.840 -0.088 0.000 0.748 376 L CB -0.626 41.245 42.059 -0.313 0.000 0.891 376 L HN 0.541 nan 8.230 nan 0.000 0.431 377 W N 1.205 122.532 121.300 0.045 0.000 2.338 377 W HA -0.240 4.420 4.660 0.000 0.000 0.304 377 W C 2.427 179.020 176.519 0.123 0.000 1.212 377 W CA 1.918 59.340 57.345 0.129 0.000 1.264 377 W CB -0.019 29.560 29.460 0.199 0.000 1.142 377 W HN 0.132 nan 8.180 nan 0.000 0.512 378 E N -0.024 120.405 120.200 0.381 0.000 2.077 378 E HA -0.255 4.095 4.350 0.000 0.000 0.193 378 E C 2.143 178.736 176.600 -0.013 0.000 0.989 378 E CA 1.806 58.347 56.400 0.235 0.000 0.800 378 E CB -0.542 29.368 29.700 0.349 0.000 0.746 378 E HN 0.372 nan 8.360 nan 0.000 0.452 379 I N 0.312 120.879 120.570 -0.006 0.000 2.099 379 I HA -0.292 3.878 4.170 0.000 0.000 0.239 379 I C 1.917 177.782 176.117 -0.420 0.000 1.066 379 I CA 1.383 62.584 61.300 -0.165 0.000 1.324 379 I CB -0.345 37.609 38.000 -0.077 0.000 1.037 379 I HN 0.119 nan 8.210 nan 0.000 0.401 380 Y N 0.324 120.433 120.300 -0.318 0.000 2.632 380 Y HA -0.047 4.503 4.550 0.000 0.000 0.301 380 Y C 2.325 178.029 175.900 -0.327 0.000 1.172 380 Y CA 0.434 58.327 58.100 -0.345 0.000 1.328 380 Y CB -0.281 38.054 38.460 -0.208 0.000 1.016 380 Y HN 0.071 nan 8.280 nan 0.000 0.529 381 S N -1.350 114.156 115.700 -0.323 0.000 2.539 381 S HA 0.127 4.597 4.470 0.000 0.000 0.221 381 S C -0.112 174.529 174.600 0.068 0.000 0.987 381 S CA -0.311 57.709 58.200 -0.300 0.000 0.929 381 S CB -0.228 62.422 63.200 -0.916 0.000 0.832 381 S HN 0.450 nan 8.310 nan 0.000 0.492 382 F N 1.039 120.900 119.950 -0.148 0.000 3.071 382 F HA -0.210 4.317 4.527 0.000 0.000 0.295 382 F C 1.301 177.082 175.800 -0.032 0.000 0.919 382 F CA 0.615 58.569 58.000 -0.078 0.000 1.050 382 F CB -1.943 37.011 39.000 -0.078 0.000 1.040 382 F HN 0.340 nan 8.300 nan 0.000 0.692 383 G N -0.762 108.084 108.800 0.076 0.000 2.217 383 G HA2 -0.363 3.597 3.960 0.000 0.000 0.246 383 G HA3 -0.363 3.597 3.960 0.000 0.000 0.246 383 G C 0.547 175.549 174.900 0.169 0.000 0.990 383 G CA 0.001 45.176 45.100 0.124 0.000 0.627 383 G HN 0.682 nan 8.290 nan 0.000 0.522 384 R N 0.500 121.082 120.500 0.136 0.000 2.697 384 R HA 0.329 4.669 4.340 0.000 0.000 0.265 384 R C 0.542 177.069 176.300 0.379 0.000 1.009 384 R CA 0.232 56.451 56.100 0.198 0.000 1.099 384 R CB 0.268 30.637 30.300 0.115 0.000 0.965 384 R HN 0.118 nan 8.270 nan 0.000 0.428 385 V N 6.796 126.925 119.914 0.359 0.000 2.583 385 V HA 0.159 4.280 4.120 0.000 0.000 0.287 385 V C -1.858 174.395 176.094 0.266 0.000 1.051 385 V CA -1.538 60.964 62.300 0.337 0.000 1.010 385 V CB 1.154 33.124 31.823 0.244 0.000 0.988 385 V HN 0.845 nan 8.190 nan 0.000 0.478 386 P HA 0.000 nan 4.420 nan 0.000 0.267 386 P C -0.708 176.422 177.300 -0.283 0.000 1.201 386 P CA 0.186 62.979 63.100 -0.512 0.000 0.775 386 P CB -0.057 31.267 31.700 -0.627 0.000 0.854 387 Y N -0.709 119.249 120.300 -0.570 0.000 2.980 387 Y HA -0.199 4.351 4.550 0.000 0.000 0.199 387 Y C -1.247 174.567 175.900 -0.143 0.000 1.319 387 Y CA -0.364 57.561 58.100 -0.291 0.000 0.877 387 Y CB -2.607 35.706 38.460 -0.244 0.000 1.259 387 Y HN 0.523 nan 8.280 nan 0.000 0.437 388 P HA -0.176 nan 4.420 nan 0.000 0.214 388 P C 0.398 177.740 177.300 0.069 0.000 1.163 388 P CA 1.922 65.079 63.100 0.095 0.000 0.889 388 P CB 0.214 32.014 31.700 0.166 0.000 0.790 389 R N -0.241 120.293 120.500 0.056 0.000 3.559 389 R HA 0.484 4.824 4.340 0.000 0.000 0.273 389 R C -0.353 175.936 176.300 -0.019 0.000 1.423 389 R CA -0.073 56.044 56.100 0.027 0.000 1.581 389 R CB -0.090 30.232 30.300 0.037 0.000 1.338 389 R HN 0.243 nan 8.270 nan 0.000 0.667 390 I N 0.705 121.257 120.570 -0.029 0.000 2.787 390 I HA 0.279 4.449 4.170 0.000 0.000 0.294 390 I C -2.587 173.489 176.117 -0.069 0.000 1.365 390 I CA -2.378 58.871 61.300 -0.086 0.000 1.029 390 I CB 3.205 41.113 38.000 -0.154 0.000 1.313 390 I HN 0.060 nan 8.210 nan 0.000 0.431 391 P HA 0.184 nan 4.420 nan 0.000 0.280 391 P C 0.490 177.737 177.300 -0.089 0.000 1.244 391 P CA -0.532 62.529 63.100 -0.064 0.000 0.784 391 P CB 0.866 32.532 31.700 -0.057 0.000 0.913 392 L N 3.174 124.356 121.223 -0.069 0.000 2.456 392 L HA -0.187 4.153 4.340 0.000 0.000 0.225 392 L C 1.098 177.909 176.870 -0.098 0.000 1.142 392 L CA 1.899 56.688 54.840 -0.086 0.000 0.796 392 L CB -0.670 41.368 42.059 -0.036 0.000 0.920 392 L HN 0.299 nan 8.230 nan 0.000 0.446 393 K N -1.297 119.052 120.400 -0.085 0.000 2.374 393 K HA 0.114 4.434 4.320 0.000 0.000 0.196 393 K C 0.468 177.009 176.600 -0.098 0.000 1.023 393 K CA 0.481 56.721 56.287 -0.079 0.000 1.103 393 K CB 0.299 32.766 32.500 -0.054 0.000 0.848 393 K HN 0.295 nan 8.250 nan 0.000 0.528 394 D N -0.363 119.958 120.400 -0.130 0.000 2.455 394 D HA -0.020 4.620 4.640 0.000 0.000 0.228 394 D C 1.632 177.813 176.300 -0.198 0.000 1.070 394 D CA 0.065 53.977 54.000 -0.147 0.000 0.881 394 D CB 0.255 40.964 40.800 -0.152 0.000 1.087 394 D HN -0.198 nan 8.370 nan 0.000 0.498 395 V N 1.277 121.031 119.914 -0.266 0.000 2.232 395 V HA -0.305 3.815 4.120 0.000 0.000 0.251 395 V C 2.488 178.409 176.094 -0.287 0.000 1.048 395 V CA 2.196 64.251 62.300 -0.409 0.000 1.029 395 V CB -1.067 30.402 31.823 -0.589 0.000 0.658 395 V HN 0.193 nan 8.190 nan 0.000 0.464 396 V N 2.584 122.354 119.914 -0.240 0.000 2.282 396 V HA -0.172 3.948 4.120 0.000 0.000 0.249 396 V C 0.541 176.567 176.094 -0.112 0.000 1.057 396 V CA 3.028 65.225 62.300 -0.171 0.000 1.032 396 V CB -1.510 30.222 31.823 -0.151 0.000 0.645 396 V HN 0.603 nan 8.190 nan 0.000 0.447 397 P HA -0.149 nan 4.420 nan 0.000 0.217 397 P C 1.572 178.844 177.300 -0.047 0.000 1.151 397 P CA 1.409 64.468 63.100 -0.068 0.000 0.828 397 P CB -0.303 31.356 31.700 -0.068 0.000 0.788 398 R N -0.012 120.445 120.500 -0.072 0.000 2.070 398 R HA -0.040 4.300 4.340 0.000 0.000 0.233 398 R C 2.475 178.829 176.300 0.089 0.000 1.137 398 R CA 0.836 56.913 56.100 -0.038 0.000 0.945 398 R CB -1.745 28.442 30.300 -0.188 0.000 0.845 398 R HN 0.119 nan 8.270 nan 0.000 0.430 399 V N 1.977 121.952 119.914 0.100 0.000 2.252 399 V HA -0.258 3.862 4.120 0.000 0.000 0.249 399 V C 2.190 178.361 176.094 0.129 0.000 1.056 399 V CA 1.948 64.360 62.300 0.186 0.000 1.022 399 V CB -0.450 31.450 31.823 0.129 0.000 0.641 399 V HN 0.417 nan 8.190 nan 0.000 0.445 400 E N -0.535 119.691 120.200 0.043 0.000 2.338 400 E HA -0.178 4.172 4.350 0.000 0.000 0.197 400 E C 1.641 178.269 176.600 0.047 0.000 1.007 400 E CA 0.585 57.001 56.400 0.026 0.000 0.849 400 E CB -0.098 29.588 29.700 -0.023 0.000 0.774 400 E HN 0.542 nan 8.360 nan 0.000 0.506 401 K N -0.266 120.169 120.400 0.058 0.000 2.520 401 K HA 0.085 4.405 4.320 0.000 0.000 0.205 401 K C 0.690 177.347 176.600 0.094 0.000 1.035 401 K CA 0.327 56.650 56.287 0.060 0.000 1.188 401 K CB 0.669 33.195 32.500 0.044 0.000 0.894 401 K HN 0.202 nan 8.250 nan 0.000 0.497 402 G N 1.155 110.025 108.800 0.116 0.000 2.179 402 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 402 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 402 G C -0.049 174.933 174.900 0.136 0.000 0.977 402 G CA 0.099 45.273 45.100 0.124 0.000 0.641 402 G HN 0.470 nan 8.290 nan 0.000 0.533 403 Y N 1.813 122.140 120.300 0.045 0.000 2.578 403 Y HA 0.487 5.037 4.550 0.000 0.000 0.339 403 Y C 0.545 176.445 175.900 -0.000 0.000 1.231 403 Y CA 0.462 58.579 58.100 0.028 0.000 1.461 403 Y CB 0.552 39.028 38.460 0.026 0.000 1.323 403 Y HN 0.230 nan 8.280 nan 0.000 0.590 404 K N 6.634 126.426 120.400 -1.013 0.000 2.550 404 K HA 0.283 4.603 4.320 0.000 0.000 0.252 404 K C -1.029 174.911 176.600 -1.100 0.000 0.943 404 K CA -0.807 54.973 56.287 -0.844 0.000 0.806 404 K CB 2.037 34.372 32.500 -0.275 0.000 1.289 404 K HN 0.695 nan 8.250 nan 0.000 0.435 405 M N 1.589 120.563 119.600 -1.042 0.000 2.245 405 M HA 0.012 4.492 4.480 0.000 0.000 0.312 405 M C 0.054 176.307 176.300 -0.079 0.000 1.070 405 M CA 0.560 55.471 55.300 -0.648 0.000 1.162 405 M CB 0.207 32.209 32.600 -0.998 0.000 1.448 405 M HN 0.437 nan 8.290 nan 0.000 0.446 406 D N 1.155 121.590 120.400 0.058 0.000 2.313 406 D HA 0.350 4.990 4.640 0.000 0.000 0.247 406 D C -0.287 176.078 176.300 0.108 0.000 1.094 406 D CA -0.051 54.002 54.000 0.090 0.000 0.925 406 D CB 0.925 41.752 40.800 0.045 0.000 1.188 406 D HN 0.667 nan 8.370 nan 0.000 0.430 407 A N 2.880 125.376 122.820 -0.541 0.000 2.567 407 A HA 0.245 4.565 4.320 0.000 0.000 0.240 407 A C -1.957 175.514 177.584 -0.189 0.000 1.053 407 A CA -0.578 51.024 52.037 -0.724 0.000 0.755 407 A CB -0.492 17.718 19.000 -1.316 0.000 0.978 407 A HN 0.323 nan 8.150 nan 0.000 0.507 408 P HA 0.083 nan 4.420 nan 0.000 0.272 408 P C -0.523 176.731 177.300 -0.077 0.000 1.248 408 P CA -0.182 62.830 63.100 -0.146 0.000 0.799 408 P CB 0.360 31.880 31.700 -0.301 0.000 0.997 409 D N -0.181 120.194 120.400 -0.041 0.000 2.417 409 D HA 0.305 4.946 4.640 0.000 0.000 0.250 409 D C 1.375 177.686 176.300 0.018 0.000 1.166 409 D CA 1.465 55.454 54.000 -0.017 0.000 0.881 409 D CB -0.312 40.477 40.800 -0.018 0.000 1.164 409 D HN 0.617 nan 8.370 nan 0.000 0.467 410 G N 2.314 111.119 108.800 0.008 0.000 2.168 410 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 410 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 410 G C 0.628 175.574 174.900 0.076 0.000 0.997 410 G CA 0.237 45.359 45.100 0.037 0.000 0.708 410 G HN 0.711 nan 8.290 nan 0.000 0.520 411 C N 1.452 120.779 119.300 0.045 0.000 2.593 411 C HA 0.589 5.049 4.460 0.000 0.000 0.409 411 C C -1.183 173.807 174.990 -0.001 0.000 1.304 411 C CA -1.696 57.352 59.018 0.049 0.000 2.007 411 C CB 0.083 27.790 27.740 -0.054 0.000 2.614 411 C HN 0.397 nan 8.230 nan 0.000 0.585 412 P HA 0.206 nan 4.420 nan 0.000 0.267 412 P C -2.032 175.258 177.300 -0.017 0.000 1.205 412 P CA -0.719 62.387 63.100 0.010 0.000 0.765 412 P CB 0.416 32.148 31.700 0.052 0.000 0.828 413 P HA -0.257 nan 4.420 nan 0.000 0.216 413 P C 1.217 178.538 177.300 0.036 0.000 1.153 413 P CA 1.861 64.985 63.100 0.040 0.000 0.858 413 P CB -0.165 31.554 31.700 0.032 0.000 0.789 414 A N -0.868 121.955 122.820 0.006 0.000 1.933 414 A HA -0.153 4.167 4.320 0.000 0.000 0.218 414 A C 2.302 179.846 177.584 -0.067 0.000 1.175 414 A CA 1.702 53.731 52.037 -0.014 0.000 0.628 414 A CB -1.641 17.363 19.000 0.007 0.000 0.814 414 A HN 0.041 nan 8.150 nan 0.000 0.444 415 V N -1.540 118.306 119.914 -0.113 0.000 2.358 415 V HA -0.246 3.874 4.120 0.000 0.000 0.246 415 V C 2.348 178.301 176.094 -0.235 0.000 1.047 415 V CA 1.969 64.118 62.300 -0.253 0.000 1.035 415 V CB -0.990 30.496 31.823 -0.562 0.000 0.658 415 V HN 0.708 nan 8.190 nan 0.000 0.452 416 Y N 1.431 121.559 120.300 -0.287 0.000 2.274 416 Y HA -0.197 4.353 4.550 0.000 0.000 0.290 416 Y C 2.415 178.151 175.900 -0.275 0.000 1.145 416 Y CA 1.751 59.697 58.100 -0.257 0.000 1.203 416 Y CB -0.202 38.168 38.460 -0.150 0.000 0.984 416 Y HN 0.407 nan 8.280 nan 0.000 0.533 417 E N -1.112 118.942 120.200 -0.244 0.000 2.274 417 E HA -0.125 4.225 4.350 0.000 0.000 0.194 417 E C 2.200 178.581 176.600 -0.364 0.000 0.996 417 E CA 1.062 57.272 56.400 -0.316 0.000 0.840 417 E CB -0.038 29.575 29.700 -0.145 0.000 0.772 417 E HN 0.326 nan 8.360 nan 0.000 0.491 418 V N 1.086 120.809 119.914 -0.318 0.000 2.323 418 V HA -0.262 3.858 4.120 0.000 0.000 0.244 418 V C 2.237 178.026 176.094 -0.509 0.000 1.041 418 V CA 1.502 63.627 62.300 -0.291 0.000 1.025 418 V CB -0.358 31.367 31.823 -0.163 0.000 0.656 418 V HN 0.284 nan 8.190 nan 0.000 0.451 419 M N -0.373 118.815 119.600 -0.687 0.000 2.115 419 M HA -0.277 4.203 4.480 0.000 0.000 0.258 419 M C 2.343 177.657 176.300 -1.643 0.000 1.071 419 M CA 2.163 56.733 55.300 -1.216 0.000 1.100 419 M CB -0.630 31.233 32.600 -1.228 0.000 1.292 419 M HN 0.171 nan 8.290 nan 0.000 0.415 420 K N -0.113 119.502 120.400 -1.307 0.000 2.074 420 K HA -0.223 4.097 4.320 0.000 0.000 0.209 420 K C 1.721 177.812 176.600 -0.847 0.000 1.048 420 K CA 1.722 57.440 56.287 -0.948 0.000 0.926 420 K CB -0.499 31.566 32.500 -0.724 0.000 0.713 420 K HN 0.252 nan 8.250 nan 0.000 0.444 421 N N 0.671 118.941 118.700 -0.716 0.000 2.289 421 N HA -0.125 4.615 4.740 0.000 0.000 0.184 421 N C 1.313 176.503 175.510 -0.534 0.000 1.016 421 N CA 0.996 53.685 53.050 -0.602 0.000 0.872 421 N CB -0.139 38.179 38.487 -0.281 0.000 0.973 421 N HN 0.164 nan 8.380 nan 0.000 0.433 422 C N -0.858 118.069 119.300 -0.622 0.000 2.468 422 C HA 0.093 4.553 4.460 0.000 0.000 0.277 422 C C 1.238 175.977 174.990 -0.419 0.000 1.400 422 C CA -0.315 58.429 59.018 -0.457 0.000 1.770 422 C CB -1.164 26.274 27.740 -0.503 0.000 1.905 422 C HN 0.572 nan 8.230 nan 0.000 0.519 423 W N 0.773 121.658 121.300 -0.692 0.000 3.400 423 W HA 0.262 4.922 4.660 0.000 0.000 0.347 423 W C 0.758 177.093 176.519 -0.306 0.000 1.218 423 W CA -0.671 56.099 57.345 -0.958 0.000 1.837 423 W CB -1.577 27.306 29.460 -0.961 0.000 1.067 423 W HN 0.433 nan 8.180 nan 0.000 0.701 424 H N 0.881 120.027 119.070 0.126 0.000 2.897 424 H HA 0.017 4.573 4.556 0.000 0.000 0.347 424 H C 1.523 177.049 175.328 0.331 0.000 1.068 424 H CA 0.573 56.723 56.048 0.169 0.000 1.426 424 H CB 1.373 31.185 29.762 0.083 0.000 1.410 424 H HN -0.043 nan 8.280 nan 0.000 0.597 425 L N 1.038 122.495 121.223 0.390 0.000 2.217 425 L HA -0.101 4.239 4.340 0.000 0.000 0.211 425 L C 0.674 177.653 176.870 0.182 0.000 1.107 425 L CA 0.883 55.895 54.840 0.287 0.000 0.783 425 L CB -0.086 42.080 42.059 0.178 0.000 0.919 425 L HN 0.514 nan 8.230 nan 0.000 0.442 426 D N 0.224 120.716 120.400 0.154 0.000 2.468 426 D HA 0.261 4.902 4.640 0.000 0.000 0.218 426 D C 1.161 177.519 176.300 0.097 0.000 1.155 426 D CA 0.335 54.383 54.000 0.080 0.000 0.924 426 D CB 1.273 42.088 40.800 0.025 0.000 1.029 426 D HN 0.141 nan 8.370 nan 0.000 0.515 427 A N 4.164 127.041 122.820 0.095 0.000 1.944 427 A HA -0.305 4.015 4.320 0.000 0.000 0.222 427 A C 2.225 179.849 177.584 0.066 0.000 1.237 427 A CA 2.413 54.507 52.037 0.095 0.000 0.668 427 A CB -1.076 17.947 19.000 0.037 0.000 0.830 427 A HN 0.698 nan 8.150 nan 0.000 0.471 428 A N -1.866 120.972 122.820 0.031 0.000 2.076 428 A HA -0.089 4.231 4.320 0.000 0.000 0.220 428 A C 2.005 179.591 177.584 0.004 0.000 1.160 428 A CA 1.908 53.952 52.037 0.012 0.000 0.653 428 A CB -0.420 18.579 19.000 -0.002 0.000 0.801 428 A HN 0.485 nan 8.150 nan 0.000 0.455 429 M N -0.353 119.250 119.600 0.004 0.000 2.562 429 M HA 0.091 4.571 4.480 0.000 0.000 0.257 429 M C 0.720 177.045 176.300 0.043 0.000 1.099 429 M CA 0.442 55.722 55.300 -0.033 0.000 1.099 429 M CB -0.810 31.701 32.600 -0.147 0.000 1.427 429 M HN 0.282 nan 8.290 nan 0.000 0.489 430 R N 1.597 122.152 120.500 0.092 0.000 2.643 430 R HA 0.146 4.486 4.340 0.000 0.000 0.270 430 R C -2.075 174.226 176.300 0.000 0.000 1.061 430 R CA -1.228 54.929 56.100 0.095 0.000 1.107 430 R CB -0.251 30.103 30.300 0.090 0.000 0.999 430 R HN 0.062 nan 8.270 nan 0.000 0.460 431 P HA -0.013 nan 4.420 nan 0.000 0.272 431 P C -0.616 176.576 177.300 -0.180 0.000 1.230 431 P CA -0.306 62.736 63.100 -0.096 0.000 0.788 431 P CB 0.940 32.578 31.700 -0.103 0.000 0.949 432 S N 0.864 116.479 115.700 -0.141 0.000 2.593 432 S HA 0.177 4.647 4.470 0.000 0.000 0.269 432 S C 1.068 175.543 174.600 -0.209 0.000 1.334 432 S CA -0.314 57.798 58.200 -0.147 0.000 1.015 432 S CB -0.139 63.033 63.200 -0.047 0.000 0.912 432 S HN 0.322 nan 8.310 nan 0.000 0.541 433 F N 0.278 120.189 119.950 -0.065 0.000 2.234 433 F HA 0.007 4.534 4.527 0.000 0.000 0.299 433 F C 2.117 177.854 175.800 -0.104 0.000 1.087 433 F CA 0.997 58.917 58.000 -0.134 0.000 1.340 433 F CB -0.195 38.721 39.000 -0.142 0.000 1.031 433 F HN 0.582 nan 8.300 nan 0.000 0.500 434 L N -0.092 121.189 121.223 0.098 0.000 2.083 434 L HA -0.253 4.087 4.340 0.000 0.000 0.209 434 L C 2.238 179.121 176.870 0.022 0.000 1.083 434 L CA 1.570 56.443 54.840 0.055 0.000 0.752 434 L CB -0.374 41.710 42.059 0.042 0.000 0.899 434 L HN 0.156 nan 8.230 nan 0.000 0.433 435 Q N -0.446 119.349 119.800 -0.008 0.000 2.224 435 Q HA -0.166 4.174 4.340 0.000 0.000 0.203 435 Q C 2.272 178.259 176.000 -0.022 0.000 0.970 435 Q CA 1.334 57.123 55.803 -0.022 0.000 0.865 435 Q CB -0.063 28.651 28.738 -0.041 0.000 0.922 435 Q HN 0.569 nan 8.270 nan 0.000 0.445 436 L N 0.102 121.301 121.223 -0.040 0.000 2.056 436 L HA -0.166 4.174 4.340 0.000 0.000 0.207 436 L C 2.663 179.552 176.870 0.032 0.000 1.078 436 L CA 1.077 55.904 54.840 -0.022 0.000 0.749 436 L CB -0.321 41.675 42.059 -0.105 0.000 0.901 436 L HN 0.183 nan 8.230 nan 0.000 0.433 437 R N 0.166 120.687 120.500 0.035 0.000 2.073 437 R HA -0.180 4.160 4.340 0.000 0.000 0.234 437 R C 2.157 178.491 176.300 0.057 0.000 1.134 437 R CA 1.514 57.647 56.100 0.054 0.000 0.952 437 R CB -0.102 30.230 30.300 0.053 0.000 0.850 437 R HN 0.308 nan 8.270 nan 0.000 0.433 438 E N 0.403 120.630 120.200 0.045 0.000 2.097 438 E HA -0.278 4.072 4.350 0.000 0.000 0.196 438 E C 1.962 178.607 176.600 0.074 0.000 1.000 438 E CA 1.499 57.929 56.400 0.049 0.000 0.804 438 E CB -0.163 29.552 29.700 0.025 0.000 0.740 438 E HN 0.379 nan 8.360 nan 0.000 0.454 439 Q N 0.754 120.590 119.800 0.060 0.000 2.172 439 Q HA -0.033 4.307 4.340 0.000 0.000 0.200 439 Q C 2.183 178.247 176.000 0.107 0.000 0.964 439 Q CA 0.827 56.683 55.803 0.087 0.000 0.855 439 Q CB -0.166 28.595 28.738 0.037 0.000 0.918 439 Q HN 0.255 nan 8.270 nan 0.000 0.444 440 L N -0.122 121.149 121.223 0.081 0.000 2.141 440 L HA -0.109 4.231 4.340 0.000 0.000 0.209 440 L C 2.192 179.083 176.870 0.035 0.000 1.094 440 L CA 1.276 56.154 54.840 0.062 0.000 0.763 440 L CB -0.271 41.848 42.059 0.100 0.000 0.908 440 L HN 0.295 nan 8.230 nan 0.000 0.437 441 E N -0.983 119.253 120.200 0.061 0.000 2.152 441 E HA -0.241 4.109 4.350 0.000 0.000 0.192 441 E C 1.990 178.640 176.600 0.083 0.000 0.983 441 E CA 0.771 57.200 56.400 0.048 0.000 0.818 441 E CB 0.041 29.776 29.700 0.059 0.000 0.758 441 E HN 0.434 nan 8.360 nan 0.000 0.467 442 H N 0.526 119.622 119.070 0.045 0.000 2.389 442 H HA -0.026 4.530 4.556 0.000 0.000 0.299 442 H C 1.774 177.192 175.328 0.150 0.000 1.081 442 H CA 1.396 57.512 56.048 0.113 0.000 1.345 442 H CB 0.002 29.816 29.762 0.087 0.000 1.393 442 H HN 0.094 nan 8.280 nan 0.000 0.520 443 I N 0.047 120.625 120.570 0.014 0.000 2.202 443 I HA -0.221 3.949 4.170 0.000 0.000 0.242 443 I C 2.596 178.654 176.117 -0.097 0.000 1.091 443 I CA 1.418 62.685 61.300 -0.056 0.000 1.368 443 I CB -0.283 37.696 38.000 -0.035 0.000 1.058 443 I HN 0.242 nan 8.210 nan 0.000 0.410 444 K N 0.647 120.949 120.400 -0.164 0.000 2.026 444 K HA -0.178 4.143 4.320 0.000 0.000 0.208 444 K C 2.068 178.616 176.600 -0.086 0.000 1.048 444 K CA 1.905 58.058 56.287 -0.224 0.000 0.929 444 K CB -0.107 32.278 32.500 -0.192 0.000 0.713 444 K HN 0.169 nan 8.250 nan 0.000 0.439 445 T N 0.265 114.754 114.554 -0.110 0.000 2.803 445 T HA -0.125 4.225 4.350 0.000 0.000 0.269 445 T C 1.027 175.502 174.700 -0.374 0.000 1.052 445 T CA 1.130 63.103 62.100 -0.211 0.000 1.136 445 T CB -0.191 68.541 68.868 -0.226 0.000 0.864 445 T HN 0.366 nan 8.240 nan 0.000 0.467 446 H N 0.414 119.414 119.070 -0.117 0.000 2.594 446 H HA 0.230 4.786 4.556 0.000 0.000 0.279 446 H C 0.321 175.639 175.328 -0.018 0.000 1.042 446 H CA 0.061 56.052 56.048 -0.095 0.000 1.177 446 H CB 0.314 29.959 29.762 -0.196 0.000 1.524 446 H HN 0.519 nan 8.280 nan 0.000 0.537 447 E N 0.873 121.142 120.200 0.116 0.000 2.440 447 E HA -0.209 4.141 4.350 0.000 0.000 0.246 447 E C 0.575 177.318 176.600 0.238 0.000 1.165 447 E CA 0.045 56.587 56.400 0.236 0.000 0.726 447 E CB -1.614 28.149 29.700 0.106 0.000 1.271 447 E HN 0.493 nan 8.360 nan 0.000 0.397 448 L N 0.467 121.816 121.223 0.210 0.000 2.622 448 L HA -0.095 4.245 4.340 0.000 0.000 0.233 448 L C 2.183 179.168 176.870 0.193 0.000 1.156 448 L CA 0.825 55.747 54.840 0.136 0.000 0.866 448 L CB -0.590 41.504 42.059 0.058 0.000 0.980 448 L HN 0.383 nan 8.230 nan 0.000 0.448 449 H N -1.889 117.200 119.070 0.031 0.000 2.705 449 H HA 0.332 4.888 4.556 0.000 0.000 0.269 449 H C 0.621 175.985 175.328 0.060 0.000 0.998 449 H CA -0.400 55.683 56.048 0.058 0.000 1.193 449 H CB -0.070 29.746 29.762 0.091 0.000 1.485 449 H HN 0.214 nan 8.280 nan 0.000 0.521 450 L N 0.000 121.074 121.223 -0.249 0.000 2.949 450 L HA 0.000 4.340 4.340 0.000 0.000 0.249 450 L CA 0.000 54.687 54.840 -0.255 0.000 0.813 450 L CB 0.000 41.863 42.059 -0.327 0.000 0.961 450 L HN 0.000 nan 8.230 nan 0.000 0.502