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 3lok_1_A DATA FIRST_RESID 257 DATA SEQUENCE KDAWEIPRES LRLEVKLGXX XFGEVWMGTW NGTTRVAIKT LXXXXXXXXX DATA SEQUENCE XXXEAQVMKK LRHEKLVQLY AVVSEEPIYI VMEYMSKGCL LDFLKGEMGK DATA SEQUENCE YLRLPQLVDM AAQIASGMAY VERMNYVHRD LRAANILVGE NLVCKVADFG DATA SEQUENCE LARLXXXXXX XXXXXXXXPI KWTAPEAALY GRFTIKSDVW SFGILLTELT DATA SEQUENCE TKGRVPYPGM VNREVLDQVE RGYRMPCPPE CPESLHDLMC QCWRKDPEER DATA SEQUENCE PTFEYLQAFL EDYFTSTEPQ YQPGENL 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 257 K HA 0.000 nan 4.320 nan 0.000 0.191 257 K C 0.000 176.630 176.600 0.051 0.000 0.988 257 K CA 0.000 56.311 56.287 0.040 0.000 0.838 257 K CB 0.000 32.520 32.500 0.033 0.000 1.064 258 D N -0.441 120.005 120.400 0.077 0.000 2.627 258 D HA 0.711 4.856 4.640 -0.825 0.000 0.259 258 D C 1.042 177.387 176.300 0.075 0.000 1.164 258 D CA 0.337 54.388 54.000 0.085 0.000 1.087 258 D CB 1.250 42.127 40.800 0.129 0.000 1.217 258 D HN 0.829 nan 8.370 nan 0.000 0.630 259 A N -1.451 121.388 122.820 0.031 0.000 2.251 259 A HA 0.158 3.983 4.320 -0.825 0.000 0.209 259 A C 1.364 178.896 177.584 -0.087 0.000 1.187 259 A CA -0.226 51.780 52.037 -0.053 0.000 0.823 259 A CB -0.980 17.941 19.000 -0.131 0.000 0.846 259 A HN 0.595 nan 8.150 nan 0.000 0.486 260 W N 0.255 121.578 121.300 0.038 0.000 2.494 260 W HA 0.143 4.315 4.660 -0.813 0.000 0.286 260 W C 0.963 177.501 176.519 0.031 0.000 1.218 260 W CA 0.421 57.788 57.345 0.037 0.000 1.313 260 W CB 0.148 29.617 29.460 0.015 0.000 1.105 260 W HN 0.296 nan 8.180 nan 0.000 0.561 261 E N 1.826 122.169 120.200 0.237 0.000 2.568 261 E HA 0.027 3.882 4.350 -0.825 0.000 0.262 261 E C -0.152 176.522 176.600 0.125 0.000 0.961 261 E CA 0.579 57.063 56.400 0.139 0.000 0.945 261 E CB 0.008 29.764 29.700 0.093 0.000 0.924 261 E HN 0.260 nan 8.360 nan 0.000 0.467 262 I N 0.813 121.444 120.570 0.102 0.000 3.239 262 I HA 0.722 4.397 4.170 -0.825 0.000 0.314 262 I C -2.385 173.771 176.117 0.065 0.000 1.126 262 I CA -2.704 58.670 61.300 0.122 0.000 0.973 262 I CB 2.194 40.310 38.000 0.194 0.000 1.252 262 I HN 0.348 nan 8.210 nan 0.000 0.463 263 P HA 0.454 nan 4.420 nan 0.000 0.285 263 P C -0.489 176.827 177.300 0.026 0.000 1.269 263 P CA -0.657 62.460 63.100 0.028 0.000 0.844 263 P CB 1.592 33.311 31.700 0.032 0.000 1.094 264 R N 0.543 121.019 120.500 -0.041 0.000 2.115 264 R HA -0.106 3.739 4.340 -0.825 0.000 0.230 264 R C 1.537 177.838 176.300 0.001 0.000 1.111 264 R CA 1.169 57.227 56.100 -0.070 0.000 0.976 264 R CB -0.480 29.710 30.300 -0.183 0.000 0.870 264 R HN 0.421 nan 8.270 nan 0.000 0.445 265 E N 0.978 121.185 120.200 0.013 0.000 2.171 265 E HA -0.177 3.678 4.350 -0.825 0.000 0.197 265 E C 1.900 178.542 176.600 0.070 0.000 0.997 265 E CA 1.898 58.316 56.400 0.031 0.000 0.810 265 E CB -0.194 29.519 29.700 0.021 0.000 0.738 265 E HN 0.403 nan 8.360 nan 0.000 0.467 266 S N -0.332 115.442 115.700 0.122 0.000 2.522 266 S HA 0.022 3.996 4.470 -0.825 0.000 0.227 266 S C 0.840 175.607 174.600 0.278 0.000 0.986 266 S CA 0.112 58.433 58.200 0.202 0.000 0.929 266 S CB 0.013 63.396 63.200 0.304 0.000 0.769 266 S HN 0.084 nan 8.310 nan 0.000 0.529 267 L N 2.592 123.934 121.223 0.197 0.000 2.268 267 L HA 0.501 4.346 4.340 -0.825 0.000 0.289 267 L C 0.664 177.599 176.870 0.108 0.000 1.064 267 L CA -0.440 54.501 54.840 0.170 0.000 0.824 267 L CB 0.667 42.807 42.059 0.136 0.000 1.202 267 L HN 0.291 nan 8.230 nan 0.000 0.433 268 R N 4.501 125.066 120.500 0.109 0.000 2.369 268 R HA 0.471 4.316 4.340 -0.825 0.000 0.310 268 R C -0.612 175.720 176.300 0.053 0.000 1.141 268 R CA -0.696 55.443 56.100 0.066 0.000 1.116 268 R CB -0.021 30.318 30.300 0.065 0.000 1.135 268 R HN 0.421 nan 8.270 nan 0.000 0.529 269 L N 0.904 122.121 121.223 -0.011 0.000 2.499 269 L HA 0.149 3.994 4.340 -0.825 0.000 0.281 269 L C 1.338 178.291 176.870 0.139 0.000 1.234 269 L CA 1.092 55.907 54.840 -0.041 0.000 0.839 269 L CB 0.754 42.512 42.059 -0.501 0.000 1.104 269 L HN 0.857 nan 8.230 nan 0.000 0.500 270 E N -0.100 120.345 120.200 0.408 0.000 3.297 270 E HA 0.253 4.108 4.350 -0.825 0.000 0.232 270 E C -1.204 175.598 176.600 0.336 0.000 1.143 270 E CA 0.037 56.631 56.400 0.322 0.000 1.741 270 E CB 1.066 30.855 29.700 0.148 0.000 1.925 270 E HN 0.280 nan 8.360 nan 0.000 0.924 271 V N 1.349 121.406 119.914 0.238 0.000 2.668 271 V HA 0.246 3.871 4.120 -0.825 0.000 0.304 271 V C -0.816 174.993 176.094 -0.474 0.000 1.071 271 V CA -0.977 61.250 62.300 -0.122 0.000 0.894 271 V CB 1.637 33.428 31.823 -0.054 0.000 1.008 271 V HN -0.061 nan 8.190 nan 0.000 0.425 272 K N 6.238 126.126 120.400 -0.853 0.000 2.263 272 K HA 0.732 4.557 4.320 -0.825 0.000 0.282 272 K C -1.164 175.164 176.600 -0.453 0.000 1.089 272 K CA -0.123 55.559 56.287 -1.007 0.000 0.907 272 K CB 0.030 31.822 32.500 -1.181 0.000 1.148 272 K HN 0.701 nan 8.250 nan 0.000 0.470 273 L N 3.569 124.618 121.223 -0.290 0.000 2.464 273 L HA 0.652 4.497 4.340 -0.825 0.000 0.266 273 L C 0.469 177.283 176.870 -0.094 0.000 0.965 273 L CA -0.922 53.828 54.840 -0.151 0.000 0.833 273 L CB 2.641 44.656 42.059 -0.074 0.000 1.296 273 L HN 0.862 nan 8.230 nan 0.000 0.405 279 G N 1.162 109.964 108.800 0.004 0.000 2.465 279 G HA2 0.488 3.953 3.960 -0.825 0.000 0.681 279 G HA3 0.488 3.953 3.960 -0.825 0.000 0.681 279 G C -0.575 174.335 174.900 0.016 0.000 1.340 279 G CA 0.015 45.123 45.100 0.013 0.000 0.884 279 G HN 1.574 nan 8.290 nan 0.000 0.650 280 E N -1.058 119.167 120.200 0.042 0.000 2.385 280 E HA 0.707 4.562 4.350 -0.825 0.000 0.254 280 E C -0.764 175.887 176.600 0.085 0.000 1.228 280 E CA -0.885 55.553 56.400 0.063 0.000 0.956 280 E CB 1.859 31.631 29.700 0.119 0.000 1.116 280 E HN 0.806 nan 8.360 nan 0.000 0.507 281 V N 1.088 121.053 119.914 0.084 0.000 2.612 281 V HA 0.248 3.873 4.120 -0.825 0.000 0.301 281 V C -1.582 174.574 176.094 0.103 0.000 1.059 281 V CA -0.657 61.703 62.300 0.101 0.000 0.886 281 V CB 1.161 33.004 31.823 0.033 0.000 1.007 281 V HN 0.657 nan 8.190 nan 0.000 0.426 282 W N 4.254 125.519 121.300 -0.058 0.000 2.647 282 W HA 0.754 4.916 4.660 -0.830 0.000 0.353 282 W C 0.331 176.848 176.519 -0.004 0.000 1.080 282 W CA -0.652 56.670 57.345 -0.039 0.000 1.208 282 W CB 1.842 31.256 29.460 -0.076 0.000 1.396 282 W HN 0.557 nan 8.180 nan 0.000 0.573 283 M N 1.998 121.722 119.600 0.207 0.000 2.197 283 M HA 0.792 4.777 4.480 -0.825 0.000 0.305 283 M C 0.267 176.638 176.300 0.119 0.000 1.162 283 M CA 0.695 56.042 55.300 0.078 0.000 1.099 283 M CB 1.020 33.564 32.600 -0.094 0.000 1.430 283 M HN 0.540 nan 8.290 nan 0.000 0.481 284 G N 0.472 109.276 108.800 0.006 0.000 2.435 284 G HA2 0.509 3.974 3.960 -0.825 0.000 0.296 284 G HA3 0.509 3.974 3.960 -0.825 0.000 0.296 284 G C -1.722 173.209 174.900 0.052 0.000 1.240 284 G CA -0.599 44.536 45.100 0.060 0.000 0.872 284 G HN 0.760 nan 8.290 nan 0.000 0.480 285 T N -0.182 114.436 114.554 0.107 0.000 2.933 285 T HA 0.517 4.372 4.350 -0.825 0.000 0.305 285 T C -2.082 172.776 174.700 0.264 0.000 1.092 285 T CA -0.205 61.987 62.100 0.153 0.000 1.008 285 T CB 2.229 71.157 68.868 0.100 0.000 1.102 285 T HN 0.630 nan 8.240 nan 0.000 0.469 286 W N 3.818 125.158 121.300 0.067 0.000 2.600 286 W HA 0.446 4.613 4.660 -0.821 0.000 0.325 286 W C -0.059 176.483 176.519 0.038 0.000 1.034 286 W CA -1.297 56.090 57.345 0.070 0.000 1.226 286 W CB 0.225 29.755 29.460 0.116 0.000 1.379 286 W HN 0.777 nan 8.180 nan 0.000 0.466 287 N N 3.814 122.506 118.700 -0.013 0.000 2.710 287 N HA -0.249 3.996 4.740 -0.825 0.000 0.249 287 N C 1.137 176.592 175.510 -0.091 0.000 1.059 287 N CA 2.033 54.975 53.050 -0.180 0.000 0.720 287 N CB -1.359 36.836 38.487 -0.486 0.000 0.983 287 N HN 1.165 nan 8.380 nan 0.000 0.544 288 G N -0.715 108.084 108.800 -0.001 0.000 3.246 288 G HA2 -0.486 2.979 3.960 -0.825 0.000 0.227 288 G HA3 -0.486 2.979 3.960 -0.825 0.000 0.227 288 G C 0.966 175.867 174.900 0.001 0.000 1.291 288 G CA 1.509 46.612 45.100 0.005 0.000 0.900 288 G HN 0.521 nan 8.290 nan 0.000 0.538 289 T N 1.162 115.695 114.554 -0.035 0.000 3.085 289 T HA 0.312 4.167 4.350 -0.825 0.000 0.263 289 T C 0.732 175.434 174.700 0.004 0.000 1.127 289 T CA 2.073 64.155 62.100 -0.030 0.000 1.103 289 T CB -0.222 68.605 68.868 -0.068 0.000 0.921 289 T HN 0.539 nan 8.240 nan 0.000 0.510 290 T N 2.088 116.666 114.554 0.040 0.000 2.815 290 T HA 0.420 4.274 4.350 -0.825 0.000 0.289 290 T C -0.463 174.353 174.700 0.194 0.000 1.000 290 T CA -0.647 61.524 62.100 0.117 0.000 0.958 290 T CB 1.819 70.759 68.868 0.120 0.000 0.944 290 T HN 0.099 nan 8.240 nan 0.000 0.442 291 R N 3.028 123.625 120.500 0.162 0.000 2.316 291 R HA 0.512 4.357 4.340 -0.825 0.000 0.314 291 R C -0.015 176.413 176.300 0.213 0.000 1.069 291 R CA -0.204 55.963 56.100 0.113 0.000 0.959 291 R CB 0.046 30.371 30.300 0.041 0.000 0.987 291 R HN 0.590 nan 8.270 nan 0.000 0.446 292 V N 0.517 120.528 119.914 0.163 0.000 3.103 292 V HA 0.969 4.594 4.120 -0.825 0.000 0.311 292 V C -1.342 174.829 176.094 0.129 0.000 1.322 292 V CA -0.767 61.663 62.300 0.217 0.000 1.063 292 V CB 1.859 33.858 31.823 0.292 0.000 1.090 292 V HN 0.808 nan 8.190 nan 0.000 0.462 293 A N 0.971 123.859 122.820 0.113 0.000 2.414 293 A HA 0.959 4.784 4.320 -0.825 0.000 0.306 293 A C -1.255 176.342 177.584 0.021 0.000 1.054 293 A CA -0.623 51.489 52.037 0.125 0.000 0.724 293 A CB 1.423 20.530 19.000 0.178 0.000 1.267 293 A HN 0.998 nan 8.150 nan 0.000 0.418 294 I N 1.083 121.673 120.570 0.032 0.000 2.498 294 I HA 0.578 4.252 4.170 -0.825 0.000 0.290 294 I C 0.437 176.522 176.117 -0.052 0.000 1.032 294 I CA -0.209 61.059 61.300 -0.054 0.000 1.073 294 I CB 2.119 40.028 38.000 -0.152 0.000 1.251 294 I HN 0.707 nan 8.210 nan 0.000 0.426 295 K N 3.159 123.510 120.400 -0.081 0.000 2.347 295 K HA 0.637 4.461 4.320 -0.825 0.000 0.262 295 K C -0.004 176.534 176.600 -0.103 0.000 1.052 295 K CA -0.728 55.522 56.287 -0.063 0.000 0.946 295 K CB 0.429 32.903 32.500 -0.043 0.000 1.220 295 K HN 0.717 nan 8.250 nan 0.000 0.450 296 T N 0.379 114.848 114.554 -0.141 0.000 2.761 296 T HA 0.604 4.459 4.350 -0.825 0.000 0.296 296 T C 0.292 174.973 174.700 -0.032 0.000 0.934 296 T CA -0.413 61.596 62.100 -0.153 0.000 1.091 296 T CB -0.515 68.198 68.868 -0.257 0.000 0.896 296 T HN 0.802 nan 8.240 nan 0.000 0.515 311 A N 2.007 124.802 122.820 -0.041 0.000 3.307 311 A HA 0.347 4.172 4.320 -0.825 0.000 0.289 311 A C -0.066 177.455 177.584 -0.106 0.000 1.138 311 A CA -0.227 51.772 52.037 -0.065 0.000 0.860 311 A CB -0.037 18.920 19.000 -0.073 0.000 1.318 311 A HN 0.148 nan 8.150 nan 0.000 0.551 312 Q N 0.347 120.103 119.800 -0.074 0.000 2.246 312 Q HA 0.199 4.044 4.340 -0.825 0.000 0.202 312 Q C 0.838 176.778 176.000 -0.099 0.000 0.883 312 Q CA 0.871 56.621 55.803 -0.088 0.000 0.952 312 Q CB -0.364 28.364 28.738 -0.016 0.000 1.078 312 Q HN 0.764 nan 8.270 nan 0.000 0.493 313 V N -2.650 117.193 119.914 -0.117 0.000 2.535 313 V HA -0.044 3.580 4.120 -0.825 0.000 0.246 313 V C 1.890 177.746 176.094 -0.396 0.000 1.045 313 V CA 1.052 63.237 62.300 -0.191 0.000 1.058 313 V CB -0.738 31.034 31.823 -0.085 0.000 0.689 313 V HN 0.323 nan 8.190 nan 0.000 0.461 314 M N 0.199 119.566 119.600 -0.389 0.000 2.539 314 M HA -0.014 3.971 4.480 -0.825 0.000 0.261 314 M C 2.038 178.043 176.300 -0.491 0.000 1.069 314 M CA 1.649 56.671 55.300 -0.464 0.000 1.081 314 M CB -0.608 31.767 32.600 -0.376 0.000 1.412 314 M HN 0.265 nan 8.290 nan 0.000 0.482 315 K N 0.277 120.413 120.400 -0.439 0.000 2.242 315 K HA 0.032 3.857 4.320 -0.825 0.000 0.200 315 K C 1.473 178.035 176.600 -0.064 0.000 1.050 315 K CA 0.737 56.773 56.287 -0.419 0.000 0.981 315 K CB 0.249 32.541 32.500 -0.347 0.000 0.795 315 K HN 0.166 nan 8.250 nan 0.000 0.477 316 K N 0.357 120.695 120.400 -0.104 0.000 2.358 316 K HA 0.211 4.036 4.320 -0.825 0.000 0.197 316 K C -0.288 176.253 176.600 -0.099 0.000 1.025 316 K CA 0.007 56.273 56.287 -0.034 0.000 1.104 316 K CB 0.539 33.040 32.500 0.001 0.000 0.855 316 K HN -0.045 nan 8.250 nan 0.000 0.531 317 L N 1.413 122.520 121.223 -0.194 0.000 2.296 317 L HA 0.457 4.302 4.340 -0.825 0.000 0.286 317 L C -0.424 176.436 176.870 -0.018 0.000 1.023 317 L CA -0.717 54.066 54.840 -0.095 0.000 0.812 317 L CB 1.436 43.287 42.059 -0.346 0.000 1.223 317 L HN -0.018 nan 8.230 nan 0.000 0.421 318 R N 3.676 124.214 120.500 0.063 0.000 2.531 318 R HA 0.462 4.307 4.340 -0.825 0.000 0.293 318 R C -1.645 174.461 176.300 -0.322 0.000 1.124 318 R CA -0.495 55.573 56.100 -0.053 0.000 0.945 318 R CB 1.138 31.468 30.300 0.050 0.000 1.195 318 R HN 0.736 nan 8.270 nan 0.000 0.433 319 H N 2.223 121.001 119.070 -0.487 0.000 3.042 319 H HA 0.076 4.137 4.556 -0.825 0.000 0.346 319 H C -0.680 174.480 175.328 -0.281 0.000 1.294 319 H CA -0.383 55.292 56.048 -0.623 0.000 1.141 319 H CB 2.422 31.469 29.762 -1.191 0.000 1.872 319 H HN 0.796 nan 8.280 nan 0.000 0.541 320 E N 0.810 120.529 120.200 -0.802 0.000 2.204 320 E HA -0.080 3.774 4.350 -0.825 0.000 0.194 320 E C 0.371 176.901 176.600 -0.115 0.000 0.989 320 E CA 0.770 56.935 56.400 -0.391 0.000 0.824 320 E CB 0.352 29.783 29.700 -0.448 0.000 0.756 320 E HN 0.255 nan 8.360 nan 0.000 0.477 321 K N 0.153 120.624 120.400 0.117 0.000 2.440 321 K HA 0.182 4.006 4.320 -0.825 0.000 0.206 321 K C -0.690 176.006 176.600 0.161 0.000 1.025 321 K CA -0.158 56.227 56.287 0.163 0.000 1.135 321 K CB 0.684 33.309 32.500 0.208 0.000 0.856 321 K HN 0.011 nan 8.250 nan 0.000 0.502 322 L N 0.657 121.969 121.223 0.147 0.000 2.346 322 L HA 0.304 4.148 4.340 -0.825 0.000 0.276 322 L C -0.189 176.722 176.870 0.068 0.000 1.006 322 L CA -0.923 54.000 54.840 0.138 0.000 0.817 322 L CB 1.912 44.052 42.059 0.135 0.000 1.272 322 L HN -0.235 nan 8.230 nan 0.000 0.421 323 V N 2.990 122.948 119.914 0.074 0.000 2.493 323 V HA 0.023 3.648 4.120 -0.825 0.000 0.292 323 V C 0.410 176.483 176.094 -0.035 0.000 1.016 323 V CA -0.267 62.036 62.300 0.005 0.000 1.097 323 V CB 0.599 32.418 31.823 -0.006 0.000 0.947 323 V HN 0.772 nan 8.190 nan 0.000 0.479 324 Q N 4.308 124.083 119.800 -0.042 0.000 2.293 324 Q HA 0.285 4.130 4.340 -0.825 0.000 0.263 324 Q C -0.618 175.319 176.000 -0.105 0.000 1.002 324 Q CA -0.165 55.635 55.803 -0.005 0.000 0.910 324 Q CB 1.013 29.847 28.738 0.159 0.000 1.185 324 Q HN 0.663 nan 8.270 nan 0.000 0.401 325 L N 5.197 126.353 121.223 -0.111 0.000 2.485 325 L HA 0.023 3.868 4.340 -0.825 0.000 0.275 325 L C -0.471 176.527 176.870 0.213 0.000 1.207 325 L CA 0.852 55.584 54.840 -0.181 0.000 0.855 325 L CB 0.246 42.012 42.059 -0.489 0.000 1.114 325 L HN 0.764 nan 8.230 nan 0.000 0.485 326 Y N 3.570 123.861 120.300 -0.015 0.000 2.594 326 Y HA 0.665 4.725 4.550 -0.818 0.000 0.283 326 Y C 0.747 176.724 175.900 0.128 0.000 1.140 326 Y CA -0.047 58.113 58.100 0.099 0.000 1.261 326 Y CB -0.368 37.971 38.460 -0.200 0.000 1.358 326 Y HN 0.697 nan 8.280 nan 0.000 0.513 327 A N -0.309 122.556 122.820 0.074 0.000 2.586 327 A HA 0.634 4.459 4.320 -0.825 0.000 0.291 327 A C -1.624 175.945 177.584 -0.025 0.000 1.062 327 A CA -0.097 51.982 52.037 0.070 0.000 0.666 327 A CB 0.883 19.736 19.000 -0.245 0.000 1.281 327 A HN 0.194 nan 8.150 nan 0.000 0.421 328 V N -1.376 118.563 119.914 0.041 0.000 3.040 328 V HA 0.959 4.584 4.120 -0.825 0.000 0.312 328 V C -1.116 174.991 176.094 0.021 0.000 1.115 328 V CA -0.752 61.550 62.300 0.004 0.000 0.998 328 V CB 1.696 33.507 31.823 -0.020 0.000 1.042 328 V HN 1.257 nan 8.190 nan 0.000 0.433 329 V N 2.593 122.515 119.914 0.014 0.000 2.638 329 V HA 0.997 4.622 4.120 -0.825 0.000 0.306 329 V C 0.220 176.306 176.094 -0.014 0.000 1.052 329 V CA 0.513 62.803 62.300 -0.018 0.000 0.885 329 V CB 0.996 32.762 31.823 -0.095 0.000 0.999 329 V HN 1.737 nan 8.190 nan 0.000 0.424 330 S N 1.868 117.555 115.700 -0.022 0.000 2.602 330 S HA 0.690 4.665 4.470 -0.825 0.000 0.301 330 S C -0.308 174.281 174.600 -0.018 0.000 1.091 330 S CA 0.020 58.209 58.200 -0.019 0.000 0.895 330 S CB 0.741 63.940 63.200 -0.002 0.000 1.090 330 S HN 1.325 nan 8.310 nan 0.000 0.449 331 E N 0.885 121.071 120.200 -0.024 0.000 2.437 331 E HA 0.523 4.378 4.350 -0.825 0.000 0.263 331 E C 0.535 177.114 176.600 -0.035 0.000 1.030 331 E CA 0.366 56.752 56.400 -0.024 0.000 0.934 331 E CB -0.695 28.991 29.700 -0.023 0.000 0.943 331 E HN 2.071 nan 8.360 nan 0.000 0.444 332 E N 2.089 122.279 120.200 -0.016 0.000 2.508 332 E HA 0.326 4.181 4.350 -0.825 0.000 0.266 332 E C -1.823 174.763 176.600 -0.022 0.000 1.010 332 E CA -0.323 56.074 56.400 -0.005 0.000 0.955 332 E CB -0.906 28.799 29.700 0.009 0.000 0.946 332 E HN 0.602 nan 8.360 nan 0.000 0.454 333 P HA 0.305 nan 4.420 nan 0.000 0.276 333 P C -0.448 176.919 177.300 0.111 0.000 1.264 333 P CA -0.393 62.748 63.100 0.068 0.000 0.769 333 P CB 0.231 32.006 31.700 0.125 0.000 0.840 334 I N 3.673 124.321 120.570 0.131 0.000 2.692 334 I HA 0.020 3.695 4.170 -0.825 0.000 0.284 334 I C -0.082 176.268 176.117 0.389 0.000 1.159 334 I CA 0.257 61.648 61.300 0.152 0.000 1.423 334 I CB 0.119 38.162 38.000 0.072 0.000 1.380 334 I HN 0.292 nan 8.210 nan 0.000 0.580 335 Y N 6.064 126.331 120.300 -0.054 0.000 2.361 335 Y HA 0.538 4.594 4.550 -0.824 0.000 0.337 335 Y C 0.020 175.873 175.900 -0.079 0.000 0.965 335 Y CA -1.191 56.867 58.100 -0.069 0.000 1.091 335 Y CB 1.360 39.768 38.460 -0.086 0.000 1.182 335 Y HN 0.286 nan 8.280 nan 0.000 0.450 336 I N 3.643 124.230 120.570 0.028 0.000 2.460 336 I HA 0.534 4.209 4.170 -0.825 0.000 0.298 336 I C -0.723 175.345 176.117 -0.082 0.000 0.989 336 I CA -1.124 60.150 61.300 -0.044 0.000 1.173 336 I CB 1.686 39.642 38.000 -0.072 0.000 1.338 336 I HN 0.169 nan 8.210 nan 0.000 0.456 337 V N 6.461 126.298 119.914 -0.128 0.000 2.378 337 V HA 0.422 4.047 4.120 -0.825 0.000 0.288 337 V C -0.040 175.903 176.094 -0.251 0.000 1.016 337 V CA -0.450 61.745 62.300 -0.175 0.000 0.840 337 V CB 1.335 33.001 31.823 -0.261 0.000 0.994 337 V HN 0.613 nan 8.190 nan 0.000 0.431 338 M N 2.703 122.121 119.600 -0.304 0.000 2.706 338 M HA 0.458 4.443 4.480 -0.825 0.000 0.304 338 M C 0.214 176.021 176.300 -0.822 0.000 1.217 338 M CA -0.563 54.463 55.300 -0.457 0.000 0.922 338 M CB 1.432 33.887 32.600 -0.243 0.000 1.637 338 M HN 0.788 nan 8.290 nan 0.000 0.492 339 E N 0.594 120.217 120.200 -0.962 0.000 2.437 339 E HA -0.099 3.755 4.350 -0.825 0.000 0.263 339 E C -1.551 174.951 176.600 -0.163 0.000 1.030 339 E CA -0.059 55.964 56.400 -0.627 0.000 0.934 339 E CB 0.465 30.034 29.700 -0.217 0.000 0.943 339 E HN 0.583 nan 8.360 nan 0.000 0.444 340 Y N 4.743 124.999 120.300 -0.073 0.000 2.327 340 Y HA 0.228 4.286 4.550 -0.820 0.000 0.336 340 Y C -0.639 175.259 175.900 -0.004 0.000 1.035 340 Y CA -0.762 57.327 58.100 -0.018 0.000 1.165 340 Y CB 0.775 39.260 38.460 0.040 0.000 1.181 340 Y HN 0.419 nan 8.280 nan 0.000 0.494 341 M N 6.199 125.382 119.600 -0.695 0.000 2.066 341 M HA 0.148 4.132 4.480 -0.825 0.000 0.340 341 M C 1.080 176.897 176.300 -0.806 0.000 1.053 341 M CA -0.268 54.694 55.300 -0.564 0.000 0.983 341 M CB 1.223 33.647 32.600 -0.293 0.000 1.520 341 M HN 0.863 nan 8.290 nan 0.000 0.428 342 S N 2.070 117.411 115.700 -0.599 0.000 2.447 342 S HA -0.039 3.936 4.470 -0.825 0.000 0.233 342 S C 1.142 175.654 174.600 -0.147 0.000 1.006 342 S CA 0.906 58.883 58.200 -0.373 0.000 0.957 342 S CB 0.123 63.290 63.200 -0.055 0.000 0.773 342 S HN 0.545 nan 8.310 nan 0.000 0.507 343 K N 1.205 121.521 120.400 -0.140 0.000 2.358 343 K HA 0.391 4.216 4.320 -0.825 0.000 0.200 343 K C 1.315 177.937 176.600 0.038 0.000 1.030 343 K CA 0.467 56.760 56.287 0.010 0.000 1.097 343 K CB 0.021 32.520 32.500 -0.003 0.000 0.862 343 K HN 0.521 nan 8.250 nan 0.000 0.534 344 G N 1.252 110.013 108.800 -0.065 0.000 2.553 344 G HA2 -0.315 3.150 3.960 -0.825 0.000 0.242 344 G HA3 -0.315 3.150 3.960 -0.825 0.000 0.242 344 G C 0.209 175.082 174.900 -0.045 0.000 1.277 344 G CA -0.319 44.760 45.100 -0.036 0.000 0.910 344 G HN 0.391 nan 8.290 nan 0.000 0.576 345 C N -0.745 118.552 119.300 -0.005 0.000 2.382 345 C HA 0.784 4.749 4.460 -0.825 0.000 0.363 345 C C 2.025 177.031 174.990 0.026 0.000 1.213 345 C CA 0.028 59.036 59.018 -0.015 0.000 2.363 345 C CB 0.900 28.631 27.740 -0.016 0.000 2.397 345 C HN 1.446 nan 8.230 nan 0.000 0.573 346 L N 2.075 123.296 121.223 -0.003 0.000 2.093 346 L HA -0.018 3.827 4.340 -0.825 0.000 0.208 346 L C 2.153 179.090 176.870 0.112 0.000 1.085 346 L CA 1.428 56.289 54.840 0.034 0.000 0.755 346 L CB -0.980 41.074 42.059 -0.009 0.000 0.904 346 L HN 0.910 nan 8.230 nan 0.000 0.435 347 L N -0.568 120.696 121.223 0.069 0.000 1.990 347 L HA -0.294 3.551 4.340 -0.825 0.000 0.213 347 L C 2.143 179.066 176.870 0.088 0.000 1.072 347 L CA 2.311 57.196 54.840 0.075 0.000 0.755 347 L CB -0.634 41.448 42.059 0.039 0.000 0.889 347 L HN 0.356 nan 8.230 nan 0.000 0.432 348 D N -0.712 119.739 120.400 0.086 0.000 2.117 348 D HA -0.235 3.910 4.640 -0.825 0.000 0.197 348 D C 1.877 178.242 176.300 0.109 0.000 0.987 348 D CA 1.207 55.255 54.000 0.080 0.000 0.829 348 D CB -0.369 40.468 40.800 0.063 0.000 0.961 348 D HN 0.338 nan 8.370 nan 0.000 0.460 349 F N 0.906 120.855 119.950 -0.001 0.000 2.171 349 F HA -0.069 3.965 4.527 -0.822 0.000 0.300 349 F C 2.068 177.875 175.800 0.012 0.000 1.090 349 F CA 0.974 58.977 58.000 0.005 0.000 1.293 349 F CB -0.018 38.982 39.000 0.001 0.000 1.013 349 F HN -0.113 nan 8.300 nan 0.000 0.486 350 L N 0.342 121.690 121.223 0.208 0.000 2.156 350 L HA -0.161 3.684 4.340 -0.825 0.000 0.208 350 L C 2.243 179.120 176.870 0.011 0.000 1.095 350 L CA 1.197 56.102 54.840 0.109 0.000 0.770 350 L CB -0.477 41.657 42.059 0.126 0.000 0.914 350 L HN 0.138 nan 8.230 nan 0.000 0.439 351 K N -0.204 120.204 120.400 0.013 0.000 2.314 351 K HA 0.136 3.961 4.320 -0.825 0.000 0.198 351 K C 1.330 177.901 176.600 -0.048 0.000 1.045 351 K CA 0.566 56.846 56.287 -0.010 0.000 0.988 351 K CB -0.234 32.272 32.500 0.010 0.000 0.783 351 K HN 0.184 nan 8.250 nan 0.000 0.484 352 G N 1.835 110.590 108.800 -0.074 0.000 2.479 352 G HA2 -0.133 3.331 3.960 -0.825 0.000 0.275 352 G HA3 -0.133 3.331 3.960 -0.825 0.000 0.275 352 G C 0.516 175.332 174.900 -0.140 0.000 1.421 352 G CA -0.195 44.842 45.100 -0.104 0.000 1.059 352 G HN 0.213 nan 8.290 nan 0.000 0.535 353 E N -1.168 118.952 120.200 -0.134 0.000 2.077 353 E HA -0.152 3.703 4.350 -0.825 0.000 0.193 353 E C 2.670 179.206 176.600 -0.107 0.000 0.989 353 E CA 0.909 57.253 56.400 -0.094 0.000 0.800 353 E CB -0.090 29.593 29.700 -0.029 0.000 0.746 353 E HN 0.295 nan 8.360 nan 0.000 0.452 354 M N -0.121 119.340 119.600 -0.231 0.000 2.108 354 M HA -0.117 3.867 4.480 -0.825 0.000 0.261 354 M C 2.408 178.617 176.300 -0.151 0.000 1.066 354 M CA 1.567 56.723 55.300 -0.241 0.000 1.107 354 M CB -1.661 30.447 32.600 -0.819 0.000 1.356 354 M HN 0.228 nan 8.290 nan 0.000 0.406 355 G N 0.379 109.064 108.800 -0.191 0.000 2.574 355 G HA2 -0.342 3.123 3.960 -0.825 0.000 0.220 355 G HA3 -0.342 3.123 3.960 -0.825 0.000 0.220 355 G C 1.675 176.487 174.900 -0.145 0.000 1.173 355 G CA 1.725 46.757 45.100 -0.114 0.000 0.772 355 G HN 0.509 nan 8.290 nan 0.000 0.585 356 K N -0.586 119.644 120.400 -0.284 0.000 2.127 356 K HA -0.190 3.635 4.320 -0.825 0.000 0.208 356 K C 2.101 178.418 176.600 -0.471 0.000 1.047 356 K CA 1.826 57.835 56.287 -0.464 0.000 0.927 356 K CB -0.278 31.774 32.500 -0.747 0.000 0.716 356 K HN 0.597 nan 8.250 nan 0.000 0.450 357 Y N 0.027 120.312 120.300 -0.025 0.000 2.524 357 Y HA 0.200 4.254 4.550 -0.827 0.000 0.270 357 Y C 0.394 176.303 175.900 0.014 0.000 1.094 357 Y CA -0.742 57.354 58.100 -0.007 0.000 1.276 357 Y CB 0.279 38.730 38.460 -0.015 0.000 1.130 357 Y HN -0.165 nan 8.280 nan 0.000 0.536 358 L N 2.564 123.872 121.223 0.141 0.000 2.706 358 L HA -0.098 3.746 4.340 -0.825 0.000 0.282 358 L C 0.283 177.208 176.870 0.092 0.000 1.219 358 L CA 0.671 55.581 54.840 0.116 0.000 0.935 358 L CB 0.057 42.183 42.059 0.112 0.000 1.204 358 L HN 0.259 nan 8.230 nan 0.000 0.491 359 R N 1.498 122.053 120.500 0.091 0.000 2.960 359 R HA 0.321 4.165 4.340 -0.825 0.000 0.249 359 R C 0.667 177.005 176.300 0.063 0.000 1.192 359 R CA -0.785 55.370 56.100 0.091 0.000 1.035 359 R CB 0.824 31.194 30.300 0.117 0.000 1.234 359 R HN 0.424 nan 8.270 nan 0.000 0.493 360 L N 1.796 123.056 121.223 0.063 0.000 2.083 360 L HA 0.061 3.905 4.340 -0.825 0.000 0.209 360 L C -1.254 175.611 176.870 -0.009 0.000 1.083 360 L CA 1.917 56.769 54.840 0.020 0.000 0.752 360 L CB -0.659 41.394 42.059 -0.009 0.000 0.899 360 L HN 0.597 nan 8.230 nan 0.000 0.433 361 P HA -0.089 nan 4.420 nan 0.000 0.225 361 P C 1.256 178.539 177.300 -0.028 0.000 1.156 361 P CA 0.892 63.865 63.100 -0.212 0.000 0.787 361 P CB 0.118 31.517 31.700 -0.501 0.000 0.802 362 Q N -0.850 118.950 119.800 0.000 0.000 2.172 362 Q HA -0.013 3.831 4.340 -0.825 0.000 0.200 362 Q C 2.018 178.050 176.000 0.052 0.000 0.964 362 Q CA 1.198 57.025 55.803 0.039 0.000 0.855 362 Q CB -0.954 27.826 28.738 0.069 0.000 0.918 362 Q HN 0.255 nan 8.270 nan 0.000 0.444 363 L N -1.186 120.067 121.223 0.050 0.000 2.127 363 L HA -0.063 3.782 4.340 -0.825 0.000 0.203 363 L C 2.045 178.925 176.870 0.017 0.000 1.080 363 L CA 0.422 55.285 54.840 0.039 0.000 0.768 363 L CB -0.269 41.809 42.059 0.031 0.000 0.924 363 L HN 0.052 nan 8.230 nan 0.000 0.444 364 V N -0.141 119.783 119.914 0.017 0.000 2.427 364 V HA -0.303 3.321 4.120 -0.825 0.000 0.248 364 V C 2.279 178.392 176.094 0.031 0.000 1.051 364 V CA 1.911 64.189 62.300 -0.037 0.000 1.048 364 V CB -0.421 31.319 31.823 -0.138 0.000 0.666 364 V HN 0.534 nan 8.190 nan 0.000 0.456 365 D N -0.080 120.366 120.400 0.078 0.000 2.092 365 D HA -0.227 3.918 4.640 -0.825 0.000 0.193 365 D C 2.205 178.539 176.300 0.055 0.000 0.994 365 D CA 2.048 56.089 54.000 0.068 0.000 0.828 365 D CB -0.040 40.796 40.800 0.060 0.000 0.963 365 D HN 0.405 nan 8.370 nan 0.000 0.450 366 M N 0.787 120.413 119.600 0.043 0.000 2.082 366 M HA -0.209 3.776 4.480 -0.825 0.000 0.258 366 M C 2.572 178.912 176.300 0.067 0.000 1.069 366 M CA 1.694 57.014 55.300 0.033 0.000 1.102 366 M CB -0.479 32.130 32.600 0.015 0.000 1.336 366 M HN 0.015 nan 8.290 nan 0.000 0.404 367 A N 0.929 123.793 122.820 0.074 0.000 1.869 367 A HA -0.184 3.641 4.320 -0.825 0.000 0.218 367 A C 2.479 180.205 177.584 0.237 0.000 1.203 367 A CA 2.634 54.765 52.037 0.157 0.000 0.638 367 A CB -1.293 17.773 19.000 0.110 0.000 0.831 367 A HN 0.544 nan 8.150 nan 0.000 0.450 368 A N -0.986 121.923 122.820 0.147 0.000 1.948 368 A HA -0.266 3.559 4.320 -0.825 0.000 0.220 368 A C 2.112 179.760 177.584 0.107 0.000 1.177 368 A CA 1.913 54.022 52.037 0.120 0.000 0.636 368 A CB -0.655 18.392 19.000 0.079 0.000 0.815 368 A HN 0.724 nan 8.150 nan 0.000 0.449 369 Q N -0.746 119.110 119.800 0.094 0.000 2.079 369 Q HA -0.094 3.751 4.340 -0.825 0.000 0.200 369 Q C 2.012 178.069 176.000 0.094 0.000 0.974 369 Q CA 1.495 57.347 55.803 0.082 0.000 0.840 369 Q CB -0.311 28.458 28.738 0.052 0.000 0.898 369 Q HN 0.753 nan 8.270 nan 0.000 0.430 370 I N 0.780 121.429 120.570 0.132 0.000 2.163 370 I HA -0.260 3.415 4.170 -0.825 0.000 0.240 370 I C 2.473 178.648 176.117 0.096 0.000 1.081 370 I CA 0.966 62.355 61.300 0.148 0.000 1.353 370 I CB -0.476 37.673 38.000 0.249 0.000 1.054 370 I HN 0.144 nan 8.210 nan 0.000 0.407 371 A N -0.104 122.792 122.820 0.126 0.000 1.958 371 A HA -0.325 3.500 4.320 -0.825 0.000 0.221 371 A C 2.479 180.032 177.584 -0.051 0.000 1.178 371 A CA 2.571 54.556 52.037 -0.087 0.000 0.642 371 A CB -0.998 17.953 19.000 -0.081 0.000 0.816 371 A HN 0.463 nan 8.150 nan 0.000 0.453 372 S N -0.821 114.889 115.700 0.018 0.000 2.355 372 S HA -0.008 3.967 4.470 -0.825 0.000 0.222 372 S C 2.104 176.662 174.600 -0.070 0.000 1.031 372 S CA 1.779 59.997 58.200 0.031 0.000 0.993 372 S CB -0.832 62.437 63.200 0.114 0.000 0.859 372 S HN 0.731 nan 8.310 nan 0.000 0.453 373 G N 1.669 110.439 108.800 -0.049 0.000 2.440 373 G HA2 -0.183 3.281 3.960 -0.825 0.000 0.218 373 G HA3 -0.183 3.281 3.960 -0.825 0.000 0.218 373 G C 1.484 176.289 174.900 -0.159 0.000 1.154 373 G CA 1.169 46.198 45.100 -0.118 0.000 0.767 373 G HN 0.436 nan 8.290 nan 0.000 0.552 374 M N 1.182 120.608 119.600 -0.290 0.000 2.229 374 M HA 0.099 4.084 4.480 -0.825 0.000 0.264 374 M C 2.948 178.964 176.300 -0.473 0.000 1.063 374 M CA 0.949 55.866 55.300 -0.639 0.000 1.114 374 M CB -1.224 30.468 32.600 -1.514 0.000 1.387 374 M HN 0.320 nan 8.290 nan 0.000 0.420 375 A N -1.125 121.567 122.820 -0.214 0.000 2.019 375 A HA -0.207 3.618 4.320 -0.825 0.000 0.219 375 A C 2.113 179.684 177.584 -0.022 0.000 1.164 375 A CA 1.284 53.320 52.037 -0.001 0.000 0.644 375 A CB -0.951 18.080 19.000 0.052 0.000 0.805 375 A HN 0.556 nan 8.150 nan 0.000 0.449 376 Y N -0.098 120.057 120.300 -0.242 0.000 2.243 376 Y HA -0.047 4.000 4.550 -0.838 0.000 0.293 376 Y C 2.154 177.986 175.900 -0.114 0.000 1.124 376 Y CA 1.536 59.489 58.100 -0.246 0.000 1.159 376 Y CB -0.286 37.800 38.460 -0.624 0.000 1.008 376 Y HN 0.017 nan 8.280 nan 0.000 0.527 377 V N 1.310 121.147 119.914 -0.127 0.000 2.324 377 V HA -0.343 3.282 4.120 -0.825 0.000 0.250 377 V C 2.385 178.448 176.094 -0.051 0.000 1.060 377 V CA 2.367 64.609 62.300 -0.097 0.000 1.042 377 V CB -0.727 31.144 31.823 0.080 0.000 0.650 377 V HN 0.552 nan 8.190 nan 0.000 0.450 378 E N 0.192 120.383 120.200 -0.015 0.000 2.021 378 E HA -0.284 3.571 4.350 -0.825 0.000 0.200 378 E C 2.461 179.067 176.600 0.010 0.000 1.015 378 E CA 1.737 58.180 56.400 0.072 0.000 0.824 378 E CB -0.172 29.626 29.700 0.163 0.000 0.762 378 E HN 0.493 nan 8.360 nan 0.000 0.454 379 R N -0.561 119.909 120.500 -0.049 0.000 2.174 379 R HA -0.171 3.674 4.340 -0.825 0.000 0.253 379 R C 2.106 178.359 176.300 -0.079 0.000 1.165 379 R CA 1.678 57.741 56.100 -0.062 0.000 0.984 379 R CB -0.210 30.047 30.300 -0.072 0.000 0.873 379 R HN 0.372 nan 8.270 nan 0.000 0.456 380 M N -0.122 119.398 119.600 -0.132 0.000 2.495 380 M HA 0.062 4.047 4.480 -0.825 0.000 0.237 380 M C -0.292 176.102 176.300 0.157 0.000 1.131 380 M CA 0.509 55.802 55.300 -0.012 0.000 1.032 380 M CB -0.576 31.956 32.600 -0.112 0.000 1.513 380 M HN 0.159 nan 8.290 nan 0.000 0.488 381 N N -0.304 118.445 118.700 0.081 0.000 2.780 381 N HA -0.207 4.038 4.740 -0.825 0.000 0.247 381 N C -1.201 174.243 175.510 -0.110 0.000 1.076 381 N CA 0.337 53.388 53.050 0.001 0.000 0.688 381 N CB -1.651 36.803 38.487 -0.054 0.000 0.957 381 N HN 0.318 nan 8.380 nan 0.000 0.551 382 Y N -0.837 119.466 120.300 0.005 0.000 2.621 382 Y HA 0.784 4.835 4.550 -0.831 0.000 0.334 382 Y C 0.476 176.434 175.900 0.097 0.000 1.074 382 Y CA -0.866 57.260 58.100 0.042 0.000 1.149 382 Y CB 1.494 39.973 38.460 0.030 0.000 1.302 382 Y HN -0.145 nan 8.280 nan 0.000 0.501 383 V N 1.128 121.220 119.914 0.296 0.000 2.686 383 V HA 0.146 3.770 4.120 -0.825 0.000 0.306 383 V C 0.257 176.512 176.094 0.268 0.000 1.065 383 V CA -0.761 61.692 62.300 0.254 0.000 0.894 383 V CB 1.601 33.538 31.823 0.190 0.000 1.004 383 V HN 0.916 nan 8.190 nan 0.000 0.424 384 H N 3.777 122.930 119.070 0.139 0.000 2.329 384 H HA 0.109 4.503 4.556 -0.270 0.000 0.306 384 H C 1.607 176.916 175.328 -0.031 0.000 1.062 384 H CA 1.988 58.036 56.048 -0.000 0.000 1.364 384 H CB 0.503 30.171 29.762 -0.157 0.000 1.409 384 H HN 0.751 nan 8.280 nan 0.000 0.519 385 R N -1.074 119.581 120.500 0.258 0.000 3.621 385 R HA -0.167 3.678 4.340 -0.825 0.000 0.410 385 R C -0.141 176.273 176.300 0.190 0.000 0.541 385 R CA 1.507 57.681 56.100 0.125 0.000 1.518 385 R CB -1.419 28.691 30.300 -0.316 0.000 2.022 385 R HN 0.308 nan 8.270 nan 0.000 0.356 386 D N 0.573 121.176 120.400 0.339 0.000 2.980 386 D HA 0.195 4.340 4.640 -0.825 0.000 0.333 386 D C -1.152 175.193 176.300 0.075 0.000 1.356 386 D CA -0.408 53.708 54.000 0.193 0.000 0.847 386 D CB 0.368 41.209 40.800 0.068 0.000 1.122 386 D HN 0.046 nan 8.370 nan 0.000 0.475 387 L N 2.590 123.793 121.223 -0.033 0.000 2.313 387 L HA 0.449 4.294 4.340 -0.825 0.000 0.282 387 L C -0.048 176.809 176.870 -0.022 0.000 1.092 387 L CA 0.468 55.146 54.840 -0.269 0.000 0.831 387 L CB -0.111 41.871 42.059 -0.128 0.000 1.159 387 L HN 0.291 nan 8.230 nan 0.000 0.442 388 R N 3.332 123.763 120.500 -0.115 0.000 2.829 388 R HA 0.562 4.407 4.340 -0.825 0.000 0.283 388 R C 0.108 176.354 176.300 -0.091 0.000 1.013 388 R CA -0.368 55.692 56.100 -0.066 0.000 0.848 388 R CB 0.085 29.980 30.300 -0.675 0.000 1.291 388 R HN 0.337 nan 8.270 nan 0.000 0.496 389 A N 1.008 123.842 122.820 0.024 0.000 1.917 389 A HA -0.161 3.663 4.320 -0.825 0.000 0.219 389 A C 2.150 179.705 177.584 -0.049 0.000 1.182 389 A CA 2.457 54.503 52.037 0.014 0.000 0.633 389 A CB -1.100 17.955 19.000 0.091 0.000 0.819 389 A HN 0.893 nan 8.150 nan 0.000 0.448 390 A N -0.937 121.817 122.820 -0.111 0.000 2.225 390 A HA -0.099 3.726 4.320 -0.825 0.000 0.215 390 A C 1.456 178.978 177.584 -0.103 0.000 1.164 390 A CA 1.492 53.462 52.037 -0.111 0.000 0.710 390 A CB -0.380 18.521 19.000 -0.166 0.000 0.780 390 A HN 0.518 nan 8.150 nan 0.000 0.473 391 N N -0.541 118.091 118.700 -0.114 0.000 2.200 391 N HA 0.198 4.442 4.740 -0.825 0.000 0.224 391 N C -0.690 174.770 175.510 -0.083 0.000 1.179 391 N CA 0.019 53.014 53.050 -0.091 0.000 0.877 391 N CB 0.683 39.112 38.487 -0.096 0.000 1.072 391 N HN 0.208 nan 8.380 nan 0.000 0.519 392 I N 1.900 122.426 120.570 -0.075 0.000 2.354 392 I HA 0.341 4.015 4.170 -0.825 0.000 0.292 392 I C 0.264 176.339 176.117 -0.069 0.000 0.989 392 I CA -0.648 60.614 61.300 -0.064 0.000 1.188 392 I CB 1.298 39.267 38.000 -0.052 0.000 1.342 392 I HN -0.214 nan 8.210 nan 0.000 0.457 393 L N 6.193 127.371 121.223 -0.074 0.000 2.325 393 L HA 0.608 4.453 4.340 -0.825 0.000 0.279 393 L C -0.161 176.620 176.870 -0.148 0.000 1.054 393 L CA -0.922 53.855 54.840 -0.105 0.000 0.804 393 L CB 1.737 43.734 42.059 -0.104 0.000 1.200 393 L HN 0.225 nan 8.230 nan 0.000 0.436 394 V N 0.940 120.725 119.914 -0.215 0.000 2.732 394 V HA 0.841 4.466 4.120 -0.825 0.000 0.310 394 V C 0.511 176.445 176.094 -0.267 0.000 1.053 394 V CA -0.367 61.743 62.300 -0.317 0.000 0.957 394 V CB 1.491 32.940 31.823 -0.623 0.000 1.018 394 V HN 0.971 nan 8.190 nan 0.000 0.452 395 G N 0.855 109.516 108.800 -0.232 0.000 3.183 395 G HA2 0.522 3.987 3.960 -0.825 0.000 0.247 395 G HA3 0.522 3.987 3.960 -0.825 0.000 0.247 395 G C -0.882 173.957 174.900 -0.101 0.000 1.211 395 G CA -0.526 44.481 45.100 -0.154 0.000 0.835 395 G HN 0.511 nan 8.290 nan 0.000 0.604 396 E N 0.880 121.052 120.200 -0.047 0.000 2.373 396 E HA 0.142 3.997 4.350 -0.825 0.000 0.267 396 E C 0.190 176.781 176.600 -0.014 0.000 1.032 396 E CA 0.029 56.425 56.400 -0.007 0.000 0.889 396 E CB 1.098 30.806 29.700 0.014 0.000 0.984 396 E HN 0.575 nan 8.360 nan 0.000 0.425 397 N N 1.931 120.636 118.700 0.008 0.000 2.818 397 N HA -0.250 3.994 4.740 -0.825 0.000 0.250 397 N C -0.250 175.258 175.510 -0.003 0.000 1.108 397 N CA 0.839 53.895 53.050 0.011 0.000 0.745 397 N CB -1.395 37.096 38.487 0.007 0.000 1.104 397 N HN 0.681 nan 8.380 nan 0.000 0.557 398 L N -2.757 118.451 121.223 -0.025 0.000 4.089 398 L HA -0.257 3.588 4.340 -0.825 0.000 0.408 398 L C -0.294 176.523 176.870 -0.089 0.000 1.184 398 L CA 0.541 55.341 54.840 -0.067 0.000 0.947 398 L CB -1.668 40.393 42.059 0.003 0.000 2.066 398 L HN 0.136 nan 8.230 nan 0.000 0.851 399 V N -0.100 119.761 119.914 -0.090 0.000 2.614 399 V HA 0.126 3.751 4.120 -0.825 0.000 0.291 399 V C 0.721 176.748 176.094 -0.111 0.000 1.049 399 V CA 0.092 62.349 62.300 -0.073 0.000 1.038 399 V CB 1.408 33.198 31.823 -0.055 0.000 0.980 399 V HN 0.387 nan 8.190 nan 0.000 0.481 400 C N 5.493 124.748 119.300 -0.075 0.000 2.498 400 C HA 0.651 4.616 4.460 -0.825 0.000 0.316 400 C C -0.086 174.885 174.990 -0.032 0.000 1.209 400 C CA -1.267 57.703 59.018 -0.079 0.000 1.518 400 C CB 1.113 28.815 27.740 -0.063 0.000 2.147 400 C HN 0.877 nan 8.230 nan 0.000 0.483 401 K N 1.991 122.370 120.400 -0.035 0.000 2.482 401 K HA 0.527 4.351 4.320 -0.825 0.000 0.251 401 K C -1.038 175.570 176.600 0.013 0.000 0.936 401 K CA -0.584 55.706 56.287 0.004 0.000 0.791 401 K CB 2.163 34.662 32.500 -0.001 0.000 1.213 401 K HN 0.430 nan 8.250 nan 0.000 0.428 402 V N 2.423 122.366 119.914 0.048 0.000 2.694 402 V HA 0.217 3.842 4.120 -0.825 0.000 0.306 402 V C 0.332 176.499 176.094 0.122 0.000 1.054 402 V CA 0.528 62.853 62.300 0.042 0.000 1.161 402 V CB 0.741 32.603 31.823 0.065 0.000 0.916 402 V HN 0.973 nan 8.190 nan 0.000 0.490 403 A N 3.145 126.000 122.820 0.060 0.000 2.524 403 A HA 0.722 4.547 4.320 -0.825 0.000 0.289 403 A C -0.155 177.462 177.584 0.055 0.000 1.248 403 A CA -0.415 51.693 52.037 0.119 0.000 0.712 403 A CB 0.855 19.881 19.000 0.044 0.000 1.312 403 A HN 0.763 nan 8.150 nan 0.000 0.441 404 D N -1.403 119.045 120.400 0.080 0.000 2.760 404 D HA -0.139 4.005 4.640 -0.825 0.000 0.244 404 D C -0.365 175.815 176.300 -0.201 0.000 1.123 404 D CA 0.742 54.737 54.000 -0.009 0.000 0.719 404 D CB -1.458 39.330 40.800 -0.020 0.000 1.045 404 D HN 0.444 nan 8.370 nan 0.000 0.426 405 F N 0.143 119.954 119.950 -0.232 0.000 2.772 405 F HA 0.174 4.365 4.527 -0.560 0.000 0.302 405 F C 2.407 178.040 175.800 -0.278 0.000 1.225 405 F CA 0.541 58.298 58.000 -0.405 0.000 1.429 405 F CB -0.425 38.408 39.000 -0.278 0.000 1.104 405 F HN 0.359 nan 8.300 nan 0.000 0.550 406 G N 1.257 110.003 108.800 -0.090 0.000 3.550 406 G HA2 -0.397 3.068 3.960 -0.825 0.000 0.327 406 G HA3 -0.397 3.068 3.960 -0.825 0.000 0.327 406 G C 0.944 175.783 174.900 -0.102 0.000 1.344 406 G CA 1.733 46.777 45.100 -0.093 0.000 1.399 406 G HN 0.626 nan 8.290 nan 0.000 1.219 407 L N -1.363 119.762 121.223 -0.163 0.000 2.679 407 L HA 0.911 4.756 4.340 -0.825 0.000 0.238 407 L C 0.382 177.152 176.870 -0.167 0.000 1.330 407 L CA 0.445 55.187 54.840 -0.164 0.000 0.935 407 L CB 0.146 42.085 42.059 -0.200 0.000 1.243 407 L HN 1.751 nan 8.230 nan 0.000 0.484 408 A N 0.497 123.271 122.820 -0.077 0.000 2.402 408 A HA 1.107 4.932 4.320 -0.825 0.000 0.291 408 A C -0.010 177.617 177.584 0.071 0.000 1.051 408 A CA 0.375 52.421 52.037 0.015 0.000 0.716 408 A CB 1.059 20.113 19.000 0.091 0.000 1.223 408 A HN 2.263 nan 8.150 nan 0.000 0.425 409 R N -0.386 120.169 120.500 0.091 0.000 3.091 409 R HA 1.022 4.867 4.340 -0.825 0.000 0.266 409 R C -1.066 175.206 176.300 -0.046 0.000 0.981 409 R CA 0.565 56.676 56.100 0.019 0.000 0.845 409 R CB -0.633 29.660 30.300 -0.013 0.000 1.498 409 R HN 2.481 nan 8.270 nan 0.000 0.437 426 I N -2.059 118.627 120.570 0.193 0.000 3.684 426 I HA 0.229 3.904 4.170 -0.825 0.000 0.304 426 I C 1.422 177.640 176.117 0.167 0.000 1.278 426 I CA 0.469 61.855 61.300 0.144 0.000 1.272 426 I CB 0.018 38.028 38.000 0.017 0.000 1.029 426 I HN -0.173 nan 8.210 nan 0.000 0.458 427 K N 0.454 121.033 120.400 0.297 0.000 2.296 427 K HA 0.012 3.836 4.320 -0.825 0.000 0.200 427 K C 1.235 177.943 176.600 0.179 0.000 1.048 427 K CA 0.984 57.364 56.287 0.154 0.000 0.966 427 K CB -0.036 32.493 32.500 0.049 0.000 0.754 427 K HN 0.559 nan 8.250 nan 0.000 0.466 428 W N 1.603 123.033 121.300 0.216 0.000 3.278 428 W HA 0.092 4.282 4.660 -0.784 0.000 0.308 428 W C -0.004 176.710 176.519 0.326 0.000 1.253 428 W CA 0.003 57.514 57.345 0.277 0.000 1.759 428 W CB 0.451 30.030 29.460 0.199 0.000 1.093 428 W HN -0.177 nan 8.180 nan 0.000 0.648 429 T N 1.346 116.122 114.554 0.370 0.000 2.767 429 T HA 0.481 4.336 4.350 -0.825 0.000 0.288 429 T C 0.381 174.895 174.700 -0.309 0.000 0.963 429 T CA -0.416 61.773 62.100 0.149 0.000 1.019 429 T CB 1.897 70.848 68.868 0.138 0.000 0.923 429 T HN -0.017 nan 8.240 nan 0.000 0.468 430 A N 5.960 128.468 122.820 -0.520 0.000 2.561 430 A HA 0.259 4.083 4.320 -0.825 0.000 0.234 430 A C -0.695 176.383 177.584 -0.843 0.000 1.055 430 A CA -0.930 50.414 52.037 -1.154 0.000 0.756 430 A CB -0.086 18.594 19.000 -0.533 0.000 0.986 430 A HN 0.560 nan 8.150 nan 0.000 0.505 431 P HA -0.247 nan 4.420 nan 0.000 0.215 431 P C 1.212 178.209 177.300 -0.506 0.000 1.157 431 P CA 1.809 64.546 63.100 -0.605 0.000 0.874 431 P CB -0.024 31.361 31.700 -0.525 0.000 0.790 432 E N 0.639 120.588 120.200 -0.419 0.000 2.153 432 E HA -0.146 3.709 4.350 -0.825 0.000 0.194 432 E C 1.947 178.318 176.600 -0.382 0.000 0.988 432 E CA 1.527 57.752 56.400 -0.292 0.000 0.811 432 E CB -1.123 28.508 29.700 -0.116 0.000 0.746 432 E HN 0.164 nan 8.360 nan 0.000 0.466 433 A N 2.093 124.595 122.820 -0.529 0.000 1.855 433 A HA 0.123 3.948 4.320 -0.825 0.000 0.215 433 A C 2.561 179.729 177.584 -0.694 0.000 1.191 433 A CA 2.106 53.609 52.037 -0.891 0.000 0.613 433 A CB -0.841 17.391 19.000 -1.280 0.000 0.829 433 A HN 0.404 nan 8.150 nan 0.000 0.442 434 A N -0.749 121.780 122.820 -0.484 0.000 1.972 434 A HA 0.047 3.872 4.320 -0.825 0.000 0.219 434 A C 2.146 179.545 177.584 -0.308 0.000 1.169 434 A CA 1.500 53.363 52.037 -0.291 0.000 0.635 434 A CB -0.415 18.434 19.000 -0.250 0.000 0.810 434 A HN 0.471 nan 8.150 nan 0.000 0.446 435 L N -2.956 117.978 121.223 -0.482 0.000 2.185 435 L HA 0.035 3.880 4.340 -0.825 0.000 0.198 435 L C 1.602 178.144 176.870 -0.546 0.000 1.079 435 L CA 0.797 55.231 54.840 -0.676 0.000 0.780 435 L CB -0.237 41.123 42.059 -1.165 0.000 0.955 435 L HN 0.454 nan 8.230 nan 0.000 0.462 436 Y N -0.281 119.936 120.300 -0.139 0.000 2.555 436 Y HA 0.389 4.445 4.550 -0.824 0.000 0.259 436 Y C 1.586 177.434 175.900 -0.088 0.000 1.179 436 Y CA -0.267 57.774 58.100 -0.098 0.000 1.230 436 Y CB -0.200 38.206 38.460 -0.089 0.000 1.146 436 Y HN 0.266 nan 8.280 nan 0.000 0.526 437 G N 1.014 109.783 108.800 -0.051 0.000 2.175 437 G HA2 -0.400 3.064 3.960 -0.825 0.000 0.265 437 G HA3 -0.400 3.064 3.960 -0.825 0.000 0.265 437 G C 0.707 175.597 174.900 -0.017 0.000 0.979 437 G CA 0.030 45.139 45.100 0.015 0.000 0.663 437 G HN 0.382 nan 8.290 nan 0.000 0.533 438 R N -0.012 120.422 120.500 -0.110 0.000 3.572 438 R HA 0.328 4.173 4.340 -0.825 0.000 0.186 438 R C -0.153 176.052 176.300 -0.158 0.000 1.727 438 R CA -0.147 55.911 56.100 -0.070 0.000 1.267 438 R CB -0.625 29.656 30.300 -0.032 0.000 1.318 438 R HN 0.291 nan 8.270 nan 0.000 0.718 439 F N 0.628 120.601 119.950 0.038 0.000 2.445 439 F HA 0.145 4.178 4.527 -0.823 0.000 0.359 439 F C 1.250 177.090 175.800 0.065 0.000 1.101 439 F CA 0.235 58.267 58.000 0.053 0.000 1.177 439 F CB 0.977 40.011 39.000 0.056 0.000 1.110 439 F HN 0.273 nan 8.300 nan 0.000 0.522 440 T N 0.111 114.810 114.554 0.242 0.000 2.778 440 T HA 0.302 4.157 4.350 -0.825 0.000 0.293 440 T C 0.552 175.390 174.700 0.231 0.000 1.144 440 T CA -0.754 61.462 62.100 0.193 0.000 1.010 440 T CB 1.071 70.013 68.868 0.124 0.000 1.325 440 T HN 0.323 nan 8.240 nan 0.000 0.515 441 I N 0.788 121.485 120.570 0.211 0.000 2.530 441 I HA -0.041 3.634 4.170 -0.825 0.000 0.257 441 I C 1.958 178.239 176.117 0.273 0.000 1.179 441 I CA 1.515 62.984 61.300 0.283 0.000 1.440 441 I CB -0.486 37.670 38.000 0.260 0.000 1.087 441 I HN 0.519 nan 8.210 nan 0.000 0.440 442 K N -0.055 120.450 120.400 0.175 0.000 2.296 442 K HA 0.053 3.878 4.320 -0.825 0.000 0.200 442 K C 2.165 178.877 176.600 0.186 0.000 1.048 442 K CA 1.200 57.562 56.287 0.125 0.000 0.966 442 K CB -0.210 32.337 32.500 0.079 0.000 0.754 442 K HN 0.528 nan 8.250 nan 0.000 0.466 443 S N 0.772 116.599 115.700 0.212 0.000 2.446 443 S HA -0.052 3.923 4.470 -0.825 0.000 0.225 443 S C 1.365 176.197 174.600 0.387 0.000 1.016 443 S CA 0.580 58.923 58.200 0.238 0.000 0.943 443 S CB -0.032 63.222 63.200 0.091 0.000 0.786 443 S HN 0.084 nan 8.310 nan 0.000 0.508 444 D N 2.035 122.682 120.400 0.412 0.000 2.144 444 D HA -0.034 4.111 4.640 -0.825 0.000 0.199 444 D C 2.040 178.712 176.300 0.620 0.000 0.984 444 D CA 0.774 55.086 54.000 0.519 0.000 0.834 444 D CB -0.568 40.557 40.800 0.541 0.000 0.955 444 D HN 0.284 nan 8.370 nan 0.000 0.465 445 V N 0.882 120.997 119.914 0.335 0.000 2.332 445 V HA -0.216 3.409 4.120 -0.825 0.000 0.248 445 V C 2.144 178.399 176.094 0.268 0.000 1.055 445 V CA 1.369 63.640 62.300 -0.047 0.000 1.038 445 V CB -0.441 31.181 31.823 -0.336 0.000 0.651 445 V HN 0.404 nan 8.190 nan 0.000 0.450 446 W N 1.061 122.479 121.300 0.197 0.000 2.333 446 W HA -0.226 3.929 4.660 -0.843 0.000 0.316 446 W C 2.568 179.326 176.519 0.400 0.000 1.215 446 W CA 2.269 59.799 57.345 0.309 0.000 1.278 446 W CB -0.708 28.905 29.460 0.255 0.000 1.154 446 W HN 0.322 nan 8.180 nan 0.000 0.486 447 S N 0.758 116.878 115.700 0.700 0.000 2.383 447 S HA -0.238 3.737 4.470 -0.825 0.000 0.229 447 S C 1.564 176.430 174.600 0.443 0.000 1.030 447 S CA 1.631 60.192 58.200 0.602 0.000 1.002 447 S CB -1.055 62.464 63.200 0.532 0.000 0.829 447 S HN 0.323 nan 8.310 nan 0.000 0.467 448 F N 2.550 122.694 119.950 0.324 0.000 2.069 448 F HA -0.105 3.910 4.527 -0.853 0.000 0.298 448 F C 2.376 178.257 175.800 0.135 0.000 1.113 448 F CA 1.515 59.664 58.000 0.248 0.000 1.214 448 F CB -1.096 38.096 39.000 0.319 0.000 0.978 448 F HN 0.232 nan 8.300 nan 0.000 0.474 449 G N 0.862 109.726 108.800 0.107 0.000 2.469 449 G HA2 -0.252 3.213 3.960 -0.825 0.000 0.220 449 G HA3 -0.252 3.213 3.960 -0.825 0.000 0.220 449 G C 1.677 176.685 174.900 0.180 0.000 1.136 449 G CA 1.158 46.174 45.100 -0.140 0.000 0.759 449 G HN 0.416 nan 8.290 nan 0.000 0.562 450 I N 0.314 121.074 120.570 0.316 0.000 2.353 450 I HA -0.009 3.666 4.170 -0.825 0.000 0.248 450 I C 2.656 178.773 176.117 0.001 0.000 1.119 450 I CA 0.594 61.950 61.300 0.094 0.000 1.417 450 I CB -0.844 37.089 38.000 -0.111 0.000 1.078 450 I HN 0.179 nan 8.210 nan 0.000 0.421 451 L N 0.507 121.762 121.223 0.054 0.000 2.079 451 L HA -0.210 3.634 4.340 -0.825 0.000 0.210 451 L C 2.567 179.351 176.870 -0.143 0.000 1.081 451 L CA 1.186 56.030 54.840 0.007 0.000 0.752 451 L CB -0.102 41.894 42.059 -0.106 0.000 0.896 451 L HN 0.183 nan 8.230 nan 0.000 0.433 452 L N -0.720 120.339 121.223 -0.273 0.000 2.131 452 L HA -0.215 3.630 4.340 -0.825 0.000 0.210 452 L C 2.663 179.468 176.870 -0.108 0.000 1.092 452 L CA 1.856 56.540 54.840 -0.260 0.000 0.759 452 L CB -0.770 41.100 42.059 -0.314 0.000 0.903 452 L HN 0.510 nan 8.230 nan 0.000 0.435 453 T N -4.025 110.503 114.554 -0.043 0.000 2.896 453 T HA -0.116 3.738 4.350 -0.825 0.000 0.263 453 T C 1.557 176.239 174.700 -0.031 0.000 1.050 453 T CA 0.667 62.754 62.100 -0.022 0.000 1.140 453 T CB -0.166 68.683 68.868 -0.031 0.000 0.877 453 T HN 0.319 nan 8.240 nan 0.000 0.457 454 E N 1.228 121.421 120.200 -0.013 0.000 2.049 454 E HA -0.116 3.739 4.350 -0.825 0.000 0.198 454 E C 2.213 178.830 176.600 0.028 0.000 1.007 454 E CA 1.500 57.926 56.400 0.042 0.000 0.809 454 E CB -0.467 29.313 29.700 0.133 0.000 0.749 454 E HN 0.434 nan 8.360 nan 0.000 0.450 455 L N 0.571 121.796 121.223 0.003 0.000 2.081 455 L HA -0.184 3.660 4.340 -0.825 0.000 0.212 455 L C 2.610 179.483 176.870 0.005 0.000 1.080 455 L CA 1.698 56.538 54.840 0.001 0.000 0.754 455 L CB -0.418 41.616 42.059 -0.041 0.000 0.893 455 L HN 0.351 nan 8.230 nan 0.000 0.433 456 T N -6.581 107.969 114.554 -0.007 0.000 3.069 456 T HA 0.006 3.861 4.350 -0.825 0.000 0.252 456 T C 1.240 175.943 174.700 0.005 0.000 1.053 456 T CA 0.526 62.626 62.100 0.001 0.000 0.964 456 T CB -0.126 68.738 68.868 -0.006 0.000 1.005 456 T HN 0.327 nan 8.240 nan 0.000 0.532 457 T N -0.224 114.331 114.554 0.002 0.000 3.214 457 T HA 0.305 4.159 4.350 -0.825 0.000 0.264 457 T C 0.335 175.039 174.700 0.007 0.000 1.012 457 T CA -0.692 61.407 62.100 -0.001 0.000 0.901 457 T CB -0.285 68.575 68.868 -0.013 0.000 1.070 457 T HN 0.123 nan 8.240 nan 0.000 0.561 458 K N 0.773 121.183 120.400 0.017 0.000 3.069 458 K HA -0.201 3.624 4.320 -0.825 0.000 0.267 458 K C 1.163 177.783 176.600 0.033 0.000 1.082 458 K CA 0.973 57.273 56.287 0.021 0.000 0.782 458 K CB -2.435 30.064 32.500 -0.002 0.000 1.230 458 K HN 1.258 nan 8.250 nan 0.000 0.488 459 G N -0.682 108.147 108.800 0.048 0.000 2.179 459 G HA2 -0.262 3.203 3.960 -0.825 0.000 0.220 459 G HA3 -0.262 3.203 3.960 -0.825 0.000 0.220 459 G C -0.081 174.867 174.900 0.079 0.000 0.990 459 G CA -0.071 45.073 45.100 0.073 0.000 0.646 459 G HN 0.185 nan 8.290 nan 0.000 0.517 460 R N 0.481 121.010 120.500 0.048 0.000 2.623 460 R HA 0.346 4.190 4.340 -0.825 0.000 0.271 460 R C 0.934 177.267 176.300 0.054 0.000 1.043 460 R CA -0.343 55.782 56.100 0.041 0.000 1.083 460 R CB 0.371 30.675 30.300 0.007 0.000 0.974 460 R HN 0.220 nan 8.270 nan 0.000 0.436 461 V N 6.410 126.369 119.914 0.075 0.000 2.557 461 V HA -0.008 3.617 4.120 -0.825 0.000 0.301 461 V C -1.380 174.669 176.094 -0.074 0.000 1.026 461 V CA -0.660 61.686 62.300 0.076 0.000 1.137 461 V CB 0.194 32.090 31.823 0.121 0.000 0.917 461 V HN 0.666 nan 8.190 nan 0.000 0.484 462 P HA 0.046 nan 4.420 nan 0.000 0.269 462 P C -0.716 176.475 177.300 -0.181 0.000 1.215 462 P CA -0.059 62.796 63.100 -0.409 0.000 0.780 462 P CB 0.073 31.342 31.700 -0.719 0.000 0.898 463 Y N -2.282 117.926 120.300 -0.153 0.000 2.987 463 Y HA -0.160 3.892 4.550 -0.831 0.000 0.177 463 Y C -1.866 173.994 175.900 -0.066 0.000 1.560 463 Y CA -0.428 57.622 58.100 -0.084 0.000 0.893 463 Y CB -2.820 35.577 38.460 -0.106 0.000 1.372 463 Y HN 0.379 nan 8.280 nan 0.000 0.397 464 P HA 0.272 nan 4.420 nan 0.000 0.268 464 P C 1.132 178.448 177.300 0.028 0.000 1.205 464 P CA 1.459 64.572 63.100 0.022 0.000 0.771 464 P CB 1.067 32.768 31.700 0.002 0.000 0.858 465 G N 1.426 110.238 108.800 0.020 0.000 2.168 465 G HA2 -0.290 3.175 3.960 -0.825 0.000 0.263 465 G HA3 -0.290 3.175 3.960 -0.825 0.000 0.263 465 G C 0.016 174.913 174.900 -0.005 0.000 0.977 465 G CA -0.003 45.100 45.100 0.006 0.000 0.659 465 G HN 0.473 nan 8.290 nan 0.000 0.533 466 M N 0.501 120.104 119.600 0.005 0.000 2.294 466 M HA 0.560 4.545 4.480 -0.825 0.000 0.335 466 M C 0.386 176.669 176.300 -0.027 0.000 1.079 466 M CA -0.731 54.551 55.300 -0.030 0.000 0.982 466 M CB 2.327 34.897 32.600 -0.049 0.000 1.651 466 M HN -0.076 nan 8.290 nan 0.000 0.437 467 V N 2.952 122.838 119.914 -0.045 0.000 3.036 467 V HA 0.129 3.754 4.120 -0.825 0.000 0.308 467 V C 1.103 177.158 176.094 -0.065 0.000 1.070 467 V CA -0.308 61.971 62.300 -0.036 0.000 1.056 467 V CB 1.486 33.288 31.823 -0.034 0.000 1.084 467 V HN 0.855 nan 8.190 nan 0.000 0.471 468 N N 1.654 120.327 118.700 -0.045 0.000 2.060 468 N HA -0.211 4.034 4.740 -0.825 0.000 0.195 468 N C 1.700 177.149 175.510 -0.101 0.000 1.028 468 N CA 1.665 54.676 53.050 -0.065 0.000 0.861 468 N CB -0.483 37.989 38.487 -0.026 0.000 1.029 468 N HN 0.515 nan 8.380 nan 0.000 0.428 469 R N 0.927 121.378 120.500 -0.083 0.000 2.235 469 R HA 0.067 3.911 4.340 -0.825 0.000 0.213 469 R C 1.772 178.005 176.300 -0.111 0.000 1.059 469 R CA 0.764 56.811 56.100 -0.089 0.000 0.997 469 R CB 0.022 30.284 30.300 -0.064 0.000 0.884 469 R HN 0.362 nan 8.270 nan 0.000 0.462 470 E N -1.003 119.121 120.200 -0.126 0.000 2.299 470 E HA -0.061 3.794 4.350 -0.825 0.000 0.193 470 E C 1.155 177.624 176.600 -0.218 0.000 0.998 470 E CA 0.629 56.939 56.400 -0.150 0.000 0.851 470 E CB 0.420 30.039 29.700 -0.135 0.000 0.795 470 E HN 0.165 nan 8.360 nan 0.000 0.492 471 V N 0.832 120.589 119.914 -0.262 0.000 2.426 471 V HA -0.150 3.475 4.120 -0.825 0.000 0.242 471 V C 2.184 178.081 176.094 -0.329 0.000 1.036 471 V CA 0.778 62.823 62.300 -0.425 0.000 1.044 471 V CB -0.249 31.230 31.823 -0.573 0.000 0.688 471 V HN 0.265 nan 8.190 nan 0.000 0.462 472 L N 0.784 121.864 121.223 -0.239 0.000 1.989 472 L HA -0.183 3.662 4.340 -0.825 0.000 0.211 472 L C 2.089 178.867 176.870 -0.153 0.000 1.071 472 L CA 2.217 56.943 54.840 -0.190 0.000 0.749 472 L CB -0.924 41.040 42.059 -0.159 0.000 0.890 472 L HN 0.313 nan 8.230 nan 0.000 0.431 473 D N -0.793 119.526 120.400 -0.136 0.000 2.087 473 D HA -0.227 3.918 4.640 -0.825 0.000 0.192 473 D C 2.228 178.473 176.300 -0.091 0.000 0.993 473 D CA 1.553 55.492 54.000 -0.102 0.000 0.828 473 D CB -0.296 40.449 40.800 -0.091 0.000 0.968 473 D HN 0.476 nan 8.370 nan 0.000 0.448 474 Q N -0.001 119.724 119.800 -0.126 0.000 2.170 474 Q HA -0.073 3.771 4.340 -0.825 0.000 0.203 474 Q C 2.247 178.255 176.000 0.014 0.000 0.976 474 Q CA 0.580 56.323 55.803 -0.100 0.000 0.858 474 Q CB 0.154 28.738 28.738 -0.257 0.000 0.907 474 Q HN 0.145 nan 8.270 nan 0.000 0.433 475 V N 1.046 120.952 119.914 -0.015 0.000 2.515 475 V HA -0.191 3.433 4.120 -0.825 0.000 0.250 475 V C 1.993 178.122 176.094 0.057 0.000 1.058 475 V CA 1.390 63.736 62.300 0.078 0.000 1.064 475 V CB -0.341 31.511 31.823 0.048 0.000 0.675 475 V HN 0.284 nan 8.190 nan 0.000 0.461 476 E N 0.330 120.524 120.200 -0.009 0.000 2.150 476 E HA -0.176 3.679 4.350 -0.825 0.000 0.193 476 E C 2.309 178.923 176.600 0.024 0.000 0.985 476 E CA 0.837 57.231 56.400 -0.010 0.000 0.814 476 E CB -0.231 29.444 29.700 -0.041 0.000 0.752 476 E HN 0.463 nan 8.360 nan 0.000 0.466 477 R N -0.815 119.705 120.500 0.033 0.000 2.316 477 R HA -0.025 3.820 4.340 -0.825 0.000 0.202 477 R C 1.189 177.540 176.300 0.085 0.000 1.029 477 R CA 0.796 56.927 56.100 0.051 0.000 1.018 477 R CB 0.086 30.413 30.300 0.044 0.000 0.888 477 R HN 0.309 nan 8.270 nan 0.000 0.471 478 G N -1.124 107.743 108.800 0.112 0.000 2.179 478 G HA2 -0.336 3.129 3.960 -0.825 0.000 0.220 478 G HA3 -0.336 3.129 3.960 -0.825 0.000 0.220 478 G C -0.111 174.884 174.900 0.157 0.000 0.990 478 G CA -0.072 45.104 45.100 0.127 0.000 0.646 478 G HN 0.417 nan 8.290 nan 0.000 0.517 479 Y N 2.692 123.027 120.300 0.058 0.000 2.597 479 Y HA 0.510 4.564 4.550 -0.828 0.000 0.336 479 Y C 0.591 176.541 175.900 0.083 0.000 1.216 479 Y CA 0.139 58.277 58.100 0.064 0.000 1.463 479 Y CB 0.479 38.966 38.460 0.044 0.000 1.303 479 Y HN 0.215 nan 8.280 nan 0.000 0.576 480 R N 5.977 126.119 120.500 -0.595 0.000 2.771 480 R HA 0.333 4.177 4.340 -0.825 0.000 0.274 480 R C -0.871 175.001 176.300 -0.714 0.000 0.987 480 R CA -1.222 54.615 56.100 -0.439 0.000 0.908 480 R CB 1.671 31.936 30.300 -0.059 0.000 1.213 480 R HN 0.868 nan 8.270 nan 0.000 0.468 481 M N 4.096 123.403 119.600 -0.489 0.000 2.251 481 M HA 0.075 4.060 4.480 -0.825 0.000 0.343 481 M C -1.654 174.649 176.300 0.005 0.000 1.245 481 M CA -0.585 54.542 55.300 -0.288 0.000 1.061 481 M CB 0.195 32.576 32.600 -0.366 0.000 1.723 481 M HN 0.152 nan 8.290 nan 0.000 0.449 482 P HA 0.027 nan 4.420 nan 0.000 0.274 482 P C -0.536 176.526 177.300 -0.398 0.000 1.246 482 P CA -0.605 62.393 63.100 -0.170 0.000 0.795 482 P CB 0.544 32.166 31.700 -0.128 0.000 1.006 483 C N 3.202 121.949 119.300 -0.923 0.000 2.271 483 C HA 0.026 3.991 4.460 -0.825 0.000 0.397 483 C C -1.742 173.092 174.990 -0.259 0.000 1.533 483 C CA -0.597 57.982 59.018 -0.731 0.000 1.433 483 C CB -2.019 25.415 27.740 -0.510 0.000 2.511 483 C HN 0.429 nan 8.230 nan 0.000 0.610 484 P HA 0.138 nan 4.420 nan 0.000 0.266 484 P C -2.421 174.851 177.300 -0.046 0.000 1.193 484 P CA -0.421 62.641 63.100 -0.064 0.000 0.770 484 P CB -0.089 31.595 31.700 -0.026 0.000 0.836 485 P HA -0.052 nan 4.420 nan 0.000 0.260 485 P C 0.074 177.380 177.300 0.009 0.000 1.185 485 P CA 0.871 63.964 63.100 -0.013 0.000 0.763 485 P CB -0.040 31.655 31.700 -0.009 0.000 0.776 486 E N -1.288 118.925 120.200 0.021 0.000 4.028 486 E HA -0.233 3.622 4.350 -0.825 0.000 0.343 486 E C 0.064 176.714 176.600 0.082 0.000 0.700 486 E CA 0.265 56.698 56.400 0.055 0.000 1.288 486 E CB -1.770 27.967 29.700 0.061 0.000 1.677 486 E HN 0.513 nan 8.360 nan 0.000 0.424 487 C N 2.289 121.622 119.300 0.056 0.000 2.499 487 C HA 0.360 4.325 4.460 -0.825 0.000 0.386 487 C C -1.968 173.080 174.990 0.097 0.000 1.293 487 C CA -1.695 57.367 59.018 0.074 0.000 1.884 487 C CB -0.245 27.518 27.740 0.038 0.000 2.509 487 C HN 0.035 nan 8.230 nan 0.000 0.566 488 P HA 0.075 nan 4.420 nan 0.000 0.266 488 P C 0.555 177.940 177.300 0.142 0.000 1.193 488 P CA 0.505 63.701 63.100 0.160 0.000 0.770 488 P CB 0.480 32.318 31.700 0.230 0.000 0.836 489 E N 1.530 121.797 120.200 0.113 0.000 2.097 489 E HA -0.235 3.620 4.350 -0.825 0.000 0.196 489 E C 1.901 178.588 176.600 0.144 0.000 1.000 489 E CA 2.268 58.739 56.400 0.118 0.000 0.804 489 E CB -0.443 29.306 29.700 0.081 0.000 0.740 489 E HN 0.556 nan 8.360 nan 0.000 0.454 490 S N -0.149 115.643 115.700 0.152 0.000 2.400 490 S HA -0.190 3.784 4.470 -0.825 0.000 0.232 490 S C 1.902 176.666 174.600 0.273 0.000 1.025 490 S CA 1.251 59.571 58.200 0.199 0.000 0.993 490 S CB -0.228 63.089 63.200 0.195 0.000 0.808 490 S HN 0.310 nan 8.310 nan 0.000 0.478 491 L N 0.576 121.953 121.223 0.257 0.000 2.416 491 L HA 0.265 4.110 4.340 -0.825 0.000 0.216 491 L C 2.244 179.123 176.870 0.016 0.000 1.098 491 L CA 1.130 56.071 54.840 0.168 0.000 0.840 491 L CB -0.604 41.485 42.059 0.051 0.000 0.981 491 L HN 0.475 nan 8.230 nan 0.000 0.462 492 H N -0.962 118.078 119.070 -0.051 0.000 2.495 492 H HA -0.075 3.986 4.556 -0.826 0.000 0.287 492 H C 0.875 176.086 175.328 -0.194 0.000 1.033 492 H CA 1.287 57.258 56.048 -0.129 0.000 1.307 492 H CB 0.441 30.166 29.762 -0.062 0.000 1.401 492 H HN 0.391 nan 8.280 nan 0.000 0.555 493 D N 0.757 121.031 120.400 -0.210 0.000 2.103 493 D HA -0.114 4.031 4.640 -0.825 0.000 0.199 493 D C 2.348 178.421 176.300 -0.379 0.000 0.978 493 D CA 0.280 54.113 54.000 -0.279 0.000 0.829 493 D CB -0.357 40.371 40.800 -0.120 0.000 0.981 493 D HN 0.246 nan 8.370 nan 0.000 0.464 494 L N 0.357 121.372 121.223 -0.347 0.000 2.051 494 L HA -0.222 3.623 4.340 -0.825 0.000 0.214 494 L C 2.263 178.799 176.870 -0.556 0.000 1.076 494 L CA 1.572 56.145 54.840 -0.444 0.000 0.758 494 L CB -0.302 41.525 42.059 -0.386 0.000 0.890 494 L HN 0.048 nan 8.230 nan 0.000 0.433 495 M N -2.393 116.795 119.600 -0.687 0.000 2.059 495 M HA -0.276 3.709 4.480 -0.825 0.000 0.259 495 M C 2.418 177.767 176.300 -1.585 0.000 1.072 495 M CA 2.027 56.582 55.300 -1.242 0.000 1.117 495 M CB -0.775 31.111 32.600 -1.190 0.000 1.320 495 M HN 0.355 nan 8.290 nan 0.000 0.408 496 C N 0.521 119.163 119.300 -1.095 0.000 2.401 496 C HA -0.192 3.772 4.460 -0.825 0.000 0.276 496 C C 2.647 177.361 174.990 -0.461 0.000 1.233 496 C CA 1.050 59.673 59.018 -0.657 0.000 1.753 496 C CB -1.387 26.071 27.740 -0.470 0.000 2.029 496 C HN 0.579 nan 8.230 nan 0.000 0.478 497 Q N -1.021 118.512 119.800 -0.444 0.000 2.234 497 Q HA -0.196 3.649 4.340 -0.825 0.000 0.206 497 Q C 2.182 177.978 176.000 -0.340 0.000 0.980 497 Q CA 1.628 57.232 55.803 -0.333 0.000 0.869 497 Q CB -0.293 28.248 28.738 -0.329 0.000 0.912 497 Q HN 0.720 nan 8.270 nan 0.000 0.436 498 C N -0.879 118.098 119.300 -0.539 0.000 2.533 498 C HA 0.002 3.966 4.460 -0.825 0.000 0.272 498 C C 1.089 175.869 174.990 -0.351 0.000 1.371 498 C CA -0.287 58.457 59.018 -0.455 0.000 1.758 498 C CB -0.452 26.940 27.740 -0.582 0.000 1.972 498 C HN 0.651 nan 8.230 nan 0.000 0.522 499 W N 1.028 122.053 121.300 -0.457 0.000 3.239 499 W HA 0.345 4.502 4.660 -0.838 0.000 0.368 499 W C 0.699 177.157 176.519 -0.102 0.000 1.154 499 W CA -0.969 55.925 57.345 -0.752 0.000 1.860 499 W CB -1.074 27.716 29.460 -1.117 0.000 1.094 499 W HN 0.254 nan 8.180 nan 0.000 0.643 500 R N 1.918 122.497 120.500 0.131 0.000 2.504 500 R HA -0.091 3.754 4.340 -0.825 0.000 0.291 500 R C 1.766 178.237 176.300 0.285 0.000 0.974 500 R CA 0.338 56.530 56.100 0.153 0.000 1.077 500 R CB 0.589 30.916 30.300 0.045 0.000 0.926 500 R HN -0.017 nan 8.270 nan 0.000 0.407 501 K N 1.779 122.323 120.400 0.240 0.000 2.293 501 K HA -0.215 3.610 4.320 -0.825 0.000 0.204 501 K C -0.116 176.560 176.600 0.127 0.000 1.045 501 K CA 1.308 57.712 56.287 0.194 0.000 0.933 501 K CB 0.161 32.734 32.500 0.121 0.000 0.736 501 K HN 0.498 nan 8.250 nan 0.000 0.463 502 D N 0.478 120.943 120.400 0.108 0.000 2.485 502 D HA 0.127 4.272 4.640 -0.825 0.000 0.221 502 D C -2.032 174.306 176.300 0.064 0.000 1.112 502 D CA -2.240 51.799 54.000 0.064 0.000 0.911 502 D CB 1.524 42.346 40.800 0.037 0.000 1.019 502 D HN -0.056 nan 8.370 nan 0.000 0.516 503 P HA -0.191 nan 4.420 nan 0.000 0.220 503 P C 0.766 178.090 177.300 0.040 0.000 1.149 503 P CA 1.194 64.332 63.100 0.064 0.000 0.829 503 P CB 0.471 32.194 31.700 0.038 0.000 0.772 504 E N -2.085 118.127 120.200 0.019 0.000 2.473 504 E HA 0.019 3.873 4.350 -0.825 0.000 0.204 504 E C 1.483 178.067 176.600 -0.026 0.000 0.994 504 E CA 0.301 56.699 56.400 -0.004 0.000 0.945 504 E CB 0.029 29.727 29.700 -0.003 0.000 0.990 504 E HN 0.283 nan 8.360 nan 0.000 0.493 505 E N 0.724 120.911 120.200 -0.022 0.000 2.318 505 E HA 0.042 3.897 4.350 -0.825 0.000 0.193 505 E C 0.528 177.079 176.600 -0.082 0.000 0.998 505 E CA 0.134 56.504 56.400 -0.049 0.000 0.859 505 E CB 0.050 29.732 29.700 -0.031 0.000 0.812 505 E HN 0.011 nan 8.360 nan 0.000 0.492 506 R N 1.716 122.185 120.500 -0.052 0.000 2.758 506 R HA 0.001 3.845 4.340 -0.825 0.000 0.263 506 R C -2.032 174.173 176.300 -0.159 0.000 1.010 506 R CA -0.372 55.672 56.100 -0.093 0.000 1.114 506 R CB -0.189 30.098 30.300 -0.023 0.000 0.985 506 R HN 0.036 nan 8.270 nan 0.000 0.439 507 P HA 0.115 nan 4.420 nan 0.000 0.282 507 P C -0.754 176.410 177.300 -0.227 0.000 1.287 507 P CA -0.551 62.391 63.100 -0.263 0.000 0.792 507 P CB 0.474 31.983 31.700 -0.319 0.000 1.163 508 T N -3.046 111.423 114.554 -0.141 0.000 2.882 508 T HA 0.264 4.119 4.350 -0.825 0.000 0.287 508 T C 1.010 175.624 174.700 -0.144 0.000 1.014 508 T CA -0.183 61.858 62.100 -0.099 0.000 1.049 508 T CB -0.143 68.740 68.868 0.024 0.000 1.001 508 T HN 0.080 nan 8.240 nan 0.000 0.525 509 F N 0.201 120.125 119.950 -0.044 0.000 2.171 509 F HA 0.052 4.092 4.527 -0.811 0.000 0.300 509 F C 2.658 178.420 175.800 -0.064 0.000 1.090 509 F CA 1.496 59.422 58.000 -0.123 0.000 1.293 509 F CB -0.464 38.450 39.000 -0.142 0.000 1.013 509 F HN 0.839 nan 8.300 nan 0.000 0.486 510 E N -0.535 119.759 120.200 0.158 0.000 2.118 510 E HA -0.310 3.545 4.350 -0.825 0.000 0.195 510 E C 2.175 178.839 176.600 0.107 0.000 0.992 510 E CA 1.448 57.917 56.400 0.115 0.000 0.804 510 E CB -0.421 29.343 29.700 0.107 0.000 0.741 510 E HN 0.573 nan 8.360 nan 0.000 0.458 511 Y N 0.927 121.222 120.300 -0.008 0.000 2.184 511 Y HA -0.139 3.914 4.550 -0.829 0.000 0.290 511 Y C 2.004 177.908 175.900 0.007 0.000 1.129 511 Y CA 1.544 59.638 58.100 -0.010 0.000 1.144 511 Y CB -0.235 38.190 38.460 -0.059 0.000 0.995 511 Y HN -0.010 nan 8.280 nan 0.000 0.513 512 L N 0.531 121.755 121.223 0.002 0.000 1.990 512 L HA -0.345 3.500 4.340 -0.825 0.000 0.213 512 L C 2.747 179.603 176.870 -0.024 0.000 1.072 512 L CA 2.131 56.928 54.840 -0.071 0.000 0.755 512 L CB -0.956 40.979 42.059 -0.207 0.000 0.889 512 L HN 0.357 nan 8.230 nan 0.000 0.432 513 Q N -0.101 119.692 119.800 -0.011 0.000 2.047 513 Q HA -0.323 3.521 4.340 -0.825 0.000 0.211 513 Q C 2.215 178.219 176.000 0.007 0.000 1.005 513 Q CA 2.550 58.365 55.803 0.020 0.000 0.866 513 Q CB -0.214 28.547 28.738 0.038 0.000 0.938 513 Q HN 0.540 nan 8.270 nan 0.000 0.414 514 A N -0.158 122.641 122.820 -0.034 0.000 1.930 514 A HA -0.159 3.666 4.320 -0.825 0.000 0.217 514 A C 1.837 179.375 177.584 -0.077 0.000 1.175 514 A CA 1.292 53.298 52.037 -0.052 0.000 0.627 514 A CB -0.874 18.088 19.000 -0.063 0.000 0.815 514 A HN 0.669 nan 8.150 nan 0.000 0.443 515 F N 0.247 120.007 119.950 -0.317 0.000 2.259 515 F HA 0.009 4.040 4.527 -0.828 0.000 0.298 515 F C 1.659 177.397 175.800 -0.103 0.000 1.088 515 F CA 1.334 59.160 58.000 -0.290 0.000 1.358 515 F CB -0.130 38.560 39.000 -0.517 0.000 1.040 515 F HN 0.114 nan 8.300 nan 0.000 0.505 516 L N 0.036 121.299 121.223 0.065 0.000 2.162 516 L HA -0.066 3.779 4.340 -0.825 0.000 0.205 516 L C 2.299 179.145 176.870 -0.040 0.000 1.086 516 L CA 1.054 55.886 54.840 -0.015 0.000 0.778 516 L CB -0.685 41.424 42.059 0.084 0.000 0.928 516 L HN 0.078 nan 8.230 nan 0.000 0.446 517 E N 0.231 120.423 120.200 -0.012 0.000 2.085 517 E HA -0.222 3.632 4.350 -0.825 0.000 0.194 517 E C 1.058 177.649 176.600 -0.015 0.000 0.994 517 E CA 1.356 57.760 56.400 0.006 0.000 0.801 517 E CB -0.040 29.668 29.700 0.014 0.000 0.743 517 E HN 0.418 nan 8.360 nan 0.000 0.453 518 D N -0.667 119.682 120.400 -0.085 0.000 2.340 518 D HA -0.042 4.102 4.640 -0.825 0.000 0.220 518 D C 1.080 177.265 176.300 -0.192 0.000 1.039 518 D CA 0.044 53.979 54.000 -0.108 0.000 0.866 518 D CB -0.097 40.631 40.800 -0.120 0.000 0.913 518 D HN 0.152 nan 8.370 nan 0.000 0.523 519 Y N 1.037 121.069 120.300 -0.447 0.000 2.002 519 Y HA -0.356 3.702 4.550 -0.820 0.000 0.268 519 Y C 1.617 177.127 175.900 -0.650 0.000 1.177 519 Y CA 1.800 59.454 58.100 -0.743 0.000 1.111 519 Y CB -0.615 37.304 38.460 -0.902 0.000 0.952 519 Y HN -0.078 nan 8.280 nan 0.000 0.491 520 F N -0.660 119.208 119.950 -0.137 0.000 2.408 520 F HA -0.168 3.863 4.527 -0.827 0.000 0.300 520 F C 2.254 177.977 175.800 -0.128 0.000 1.090 520 F CA 1.619 59.530 58.000 -0.150 0.000 1.427 520 F CB -0.874 38.105 39.000 -0.036 0.000 1.070 520 F HN 0.055 nan 8.300 nan 0.000 0.549 521 T N -2.211 112.326 114.554 -0.028 0.000 2.988 521 T HA -0.033 3.822 4.350 -0.825 0.000 0.240 521 T C 2.091 176.726 174.700 -0.107 0.000 1.014 521 T CA 1.170 63.246 62.100 -0.039 0.000 1.155 521 T CB -0.249 68.611 68.868 -0.013 0.000 0.872 521 T HN 0.083 nan 8.240 nan 0.000 0.440 522 S N 1.166 116.765 115.700 -0.169 0.000 2.446 522 S HA 0.020 3.995 4.470 -0.825 0.000 0.225 522 S C 1.979 176.446 174.600 -0.222 0.000 1.016 522 S CA 0.866 58.966 58.200 -0.167 0.000 0.943 522 S CB -0.136 62.973 63.200 -0.151 0.000 0.786 522 S HN 0.500 nan 8.310 nan 0.000 0.508 523 T N 0.591 114.906 114.554 -0.399 0.000 3.085 523 T HA 0.194 4.048 4.350 -0.825 0.000 0.241 523 T C 0.255 174.676 174.700 -0.465 0.000 0.988 523 T CA 0.192 62.019 62.100 -0.455 0.000 1.117 523 T CB 0.221 68.615 68.868 -0.790 0.000 0.978 523 T HN 0.067 nan 8.240 nan 0.000 0.454 524 E N 1.864 121.670 120.200 -0.657 0.000 3.303 524 E HA 0.241 4.095 4.350 -0.825 0.000 0.215 524 E C -2.290 174.239 176.600 -0.117 0.000 1.181 524 E CA -1.629 54.542 56.400 -0.382 0.000 0.998 524 E CB 1.488 30.890 29.700 -0.497 0.000 1.312 524 E HN 0.288 nan 8.360 nan 0.000 0.412 525 P HA 0.005 nan 4.420 nan 0.000 0.241 525 P C 0.703 178.053 177.300 0.083 0.000 1.191 525 P CA 0.516 63.634 63.100 0.030 0.000 0.771 525 P CB 0.596 32.291 31.700 -0.008 0.000 0.929 526 Q N -0.974 118.871 119.800 0.074 0.000 2.201 526 Q HA 0.097 3.942 4.340 -0.825 0.000 0.217 526 Q C -0.081 175.979 176.000 0.099 0.000 0.860 526 Q CA -0.740 55.101 55.803 0.063 0.000 0.984 526 Q CB -0.717 28.037 28.738 0.026 0.000 1.095 526 Q HN 0.340 nan 8.270 nan 0.000 0.477 527 Y N 1.805 122.157 120.300 0.087 0.000 2.712 527 Y HA 0.057 4.113 4.550 -0.823 0.000 0.333 527 Y C -0.292 175.652 175.900 0.072 0.000 1.225 527 Y CA 0.329 58.511 58.100 0.136 0.000 1.499 527 Y CB 0.396 39.051 38.460 0.325 0.000 1.288 527 Y HN -0.024 nan 8.280 nan 0.000 0.575 528 Q N 7.642 126.894 119.800 -0.914 0.000 2.331 528 Q HA 0.476 4.321 4.340 -0.825 0.000 0.272 528 Q C -2.666 172.747 176.000 -0.979 0.000 1.062 528 Q CA -2.424 52.859 55.803 -0.866 0.000 0.806 528 Q CB 1.856 30.389 28.738 -0.342 0.000 1.312 528 Q HN 0.488 nan 8.270 nan 0.000 0.431 529 P HA 0.055 nan 4.420 nan 0.000 0.264 529 P C -0.451 176.789 177.300 -0.100 0.000 1.173 529 P CA 0.347 63.322 63.100 -0.208 0.000 0.761 529 P CB 0.521 32.171 31.700 -0.083 0.000 0.794 530 G N 1.316 110.127 108.800 0.019 0.000 3.016 530 G HA2 0.202 3.667 3.960 -0.825 0.000 0.270 530 G HA3 0.202 3.667 3.960 -0.825 0.000 0.270 530 G C 0.505 175.423 174.900 0.031 0.000 1.352 530 G CA -0.416 44.698 45.100 0.024 0.000 1.060 530 G HN 0.397 nan 8.290 nan 0.000 0.538 531 E N -0.411 119.802 120.200 0.022 0.000 2.150 531 E HA -0.082 3.773 4.350 -0.825 0.000 0.193 531 E C 1.502 178.116 176.600 0.023 0.000 0.985 531 E CA 0.752 57.162 56.400 0.018 0.000 0.814 531 E CB 0.192 29.896 29.700 0.007 0.000 0.752 531 E HN 0.397 nan 8.360 nan 0.000 0.466 532 N N -0.633 118.086 118.700 0.033 0.000 2.463 532 N HA 0.135 4.380 4.740 -0.825 0.000 0.183 532 N C 0.716 176.262 175.510 0.059 0.000 1.064 532 N CA 0.272 53.340 53.050 0.030 0.000 0.879 532 N CB 1.280 39.778 38.487 0.018 0.000 1.148 532 N HN 0.002 nan 8.380 nan 0.000 0.451 533 L N 0.000 121.281 121.223 0.096 0.000 2.949 533 L HA 0.000 3.845 4.340 -0.825 0.000 0.249 533 L CA 0.000 54.927 54.840 0.145 0.000 0.813 533 L CB 0.000 42.138 42.059 0.132 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502