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 3n9v_1_B DATA FIRST_RESID 261 DATA SEQUENCE MIQNFRFFAG TYNVNGQSPK ECLRLWLSNG IQAPDVYCVG FQELDLSKEA DATA SEQUENCE FFFHDTPKEE EWFKAVSEGL HPDAKYAKVK LIRLVGIMLL LYVKQEHAAY DATA SEQUENCE ISEVEAETVG TGIMGRMGNK GGVAIRFQFH NTSICVVNSH LAAHIEEYER DATA SEQUENCE RNQDYKDICS RMQFCXXXXX XXXLTISNHD VILWLGDLNY RIEELDVEKV DATA SEQUENCE KKLIEEKDFQ MLYAYDQLKI QVAAKTVFEG FTEGELTFQP TYKYDTGSDD DATA SEQUENCE WDXXXXXXAP AWCDRILWKG KNITQLSYQS HMALKTSDHK PVSSVFDIGV DATA SEQUENCE RVV 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 261 M HA 0.000 nan 4.480 nan 0.000 0.227 261 M C 0.000 176.261 176.300 -0.064 0.000 1.140 261 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 261 M CB 0.000 32.576 32.600 -0.039 0.000 1.302 262 I N 2.182 122.717 120.570 -0.059 0.000 2.448 262 I HA 0.591 4.740 4.170 -0.035 0.000 0.281 262 I C -0.570 175.510 176.117 -0.062 0.000 1.027 262 I CA -0.591 60.679 61.300 -0.051 0.000 1.111 262 I CB 1.087 39.067 38.000 -0.033 0.000 1.236 262 I HN 0.752 nan 8.210 nan 0.000 0.452 263 Q N 5.241 124.999 119.800 -0.070 0.000 2.266 263 Q HA 0.426 4.745 4.340 -0.035 0.000 0.261 263 Q C -0.759 175.181 176.000 -0.100 0.000 0.985 263 Q CA -0.718 55.000 55.803 -0.141 0.000 0.873 263 Q CB 1.975 30.564 28.738 -0.249 0.000 1.306 263 Q HN 0.472 nan 8.270 nan 0.000 0.447 264 N N 2.612 121.205 118.700 -0.179 0.000 2.479 264 N HA 0.374 5.093 4.740 -0.035 0.000 0.285 264 N C -1.334 174.042 175.510 -0.223 0.000 1.075 264 N CA 0.198 53.212 53.050 -0.060 0.000 0.967 264 N CB 0.708 39.175 38.487 -0.034 0.000 1.137 264 N HN 0.369 nan 8.380 nan 0.000 0.472 265 F N 0.400 120.455 119.950 0.176 0.000 2.563 265 F HA 0.413 4.927 4.527 -0.023 0.000 0.316 265 F C 0.815 176.797 175.800 0.303 0.000 1.076 265 F CA -1.095 57.045 58.000 0.232 0.000 0.921 265 F CB 1.490 40.700 39.000 0.350 0.000 1.209 265 F HN -0.032 nan 8.300 nan 0.000 0.462 266 R N 2.409 123.112 120.500 0.338 0.000 2.267 266 R HA 0.296 4.615 4.340 -0.035 0.000 0.319 266 R C -1.442 174.992 176.300 0.223 0.000 1.067 266 R CA -0.139 56.111 56.100 0.249 0.000 0.936 266 R CB 0.093 30.456 30.300 0.104 0.000 1.006 266 R HN 0.530 nan 8.270 nan 0.000 0.452 267 F N 3.297 123.335 119.950 0.146 0.000 2.402 267 F HA 0.288 4.790 4.527 -0.041 0.000 0.355 267 F C 0.283 176.175 175.800 0.154 0.000 1.123 267 F CA -0.956 57.133 58.000 0.149 0.000 1.021 267 F CB 1.094 40.197 39.000 0.173 0.000 1.160 267 F HN 0.372 nan 8.300 nan 0.000 0.451 268 F N 3.802 123.739 119.950 -0.022 0.000 2.410 268 F HA 0.692 5.197 4.527 -0.038 0.000 0.348 268 F C -0.236 175.646 175.800 0.136 0.000 1.106 268 F CA -0.514 57.455 58.000 -0.052 0.000 1.163 268 F CB 0.548 39.293 39.000 -0.425 0.000 1.129 268 F HN 0.459 nan 8.300 nan 0.000 0.516 269 A N 4.423 127.141 122.820 -0.171 0.000 2.342 269 A HA 0.814 5.113 4.320 -0.035 0.000 0.323 269 A C -0.469 177.006 177.584 -0.182 0.000 1.125 269 A CA -0.186 51.888 52.037 0.061 0.000 0.785 269 A CB 0.993 20.149 19.000 0.259 0.000 1.221 269 A HN 1.055 nan 8.150 nan 0.000 0.463 270 G N -0.337 108.607 108.800 0.240 0.000 2.612 270 G HA2 0.653 4.592 3.960 -0.035 0.000 0.298 270 G HA3 0.653 4.592 3.960 -0.035 0.000 0.298 270 G C -0.923 174.252 174.900 0.459 0.000 1.336 270 G CA -0.173 45.220 45.100 0.489 0.000 0.953 270 G HN 1.074 nan 8.290 nan 0.000 0.482 271 T N -0.657 114.169 114.554 0.454 0.000 2.993 271 T HA 0.594 4.923 4.350 -0.035 0.000 0.312 271 T C -2.315 172.395 174.700 0.017 0.000 1.115 271 T CA -0.524 61.695 62.100 0.198 0.000 1.027 271 T CB 1.493 70.466 68.868 0.174 0.000 1.116 271 T HN 0.681 nan 8.240 nan 0.000 0.464 272 Y N 4.938 125.050 120.300 -0.314 0.000 2.323 272 Y HA 0.467 4.995 4.550 -0.036 0.000 0.322 272 Y C -1.095 174.623 175.900 -0.302 0.000 1.133 272 Y CA -1.773 56.052 58.100 -0.459 0.000 1.093 272 Y CB 1.493 39.444 38.460 -0.848 0.000 1.203 272 Y HN 0.709 nan 8.280 nan 0.000 0.427 273 N N 4.875 123.463 118.700 -0.187 0.000 2.437 273 N HA 0.183 4.902 4.740 -0.035 0.000 0.243 273 N C 0.567 175.833 175.510 -0.406 0.000 1.041 273 N CA 0.120 52.921 53.050 -0.416 0.000 0.940 273 N CB 1.250 39.223 38.487 -0.856 0.000 1.133 273 N HN 0.548 nan 8.380 nan 0.000 0.506 274 V N 1.320 120.926 119.914 -0.512 0.000 3.623 274 V HA 0.159 4.258 4.120 -0.035 0.000 0.271 274 V C 0.748 176.745 176.094 -0.161 0.000 1.248 274 V CA 0.126 62.096 62.300 -0.550 0.000 1.156 274 V CB -1.316 30.007 31.823 -0.835 0.000 0.870 274 V HN 0.780 nan 8.190 nan 0.000 0.453 275 N N 1.357 120.015 118.700 -0.070 0.000 2.727 275 N HA -0.170 4.549 4.740 -0.035 0.000 0.249 275 N C 1.050 176.593 175.510 0.054 0.000 1.048 275 N CA 1.478 54.559 53.050 0.053 0.000 0.714 275 N CB -1.415 37.153 38.487 0.136 0.000 0.959 275 N HN 1.582 nan 8.380 nan 0.000 0.544 276 G N -1.644 107.172 108.800 0.028 0.000 2.168 276 G HA2 -0.341 3.598 3.960 -0.035 0.000 0.257 276 G HA3 -0.341 3.598 3.960 -0.035 0.000 0.257 276 G C -0.165 174.800 174.900 0.108 0.000 0.997 276 G CA 0.701 45.840 45.100 0.064 0.000 0.708 276 G HN 0.578 nan 8.290 nan 0.000 0.520 277 Q N 0.072 119.962 119.800 0.149 0.000 2.227 277 Q HA 0.578 4.896 4.340 -0.035 0.000 0.245 277 Q C 0.359 176.555 176.000 0.326 0.000 0.926 277 Q CA -0.278 55.644 55.803 0.198 0.000 0.895 277 Q CB 1.573 30.427 28.738 0.193 0.000 1.230 277 Q HN 0.250 nan 8.270 nan 0.000 0.450 278 S N 2.798 118.572 115.700 0.123 0.000 2.601 278 S HA 0.278 4.727 4.470 -0.035 0.000 0.271 278 S C -2.226 172.180 174.600 -0.323 0.000 1.305 278 S CA -0.965 57.172 58.200 -0.104 0.000 1.022 278 S CB 0.447 63.569 63.200 -0.131 0.000 0.940 278 S HN 0.376 nan 8.310 nan 0.000 0.525 279 P HA 0.177 nan 4.420 nan 0.000 0.264 279 P C -0.499 176.562 177.300 -0.399 0.000 1.236 279 P CA -0.008 62.459 63.100 -1.056 0.000 0.811 279 P CB 0.422 31.284 31.700 -1.397 0.000 0.840 280 K N 1.563 121.860 120.400 -0.170 0.000 2.361 280 K HA 0.110 4.409 4.320 -0.035 0.000 0.194 280 K C 0.506 177.084 176.600 -0.038 0.000 1.032 280 K CA 0.539 56.781 56.287 -0.076 0.000 1.048 280 K CB 0.525 33.016 32.500 -0.015 0.000 0.842 280 K HN 0.532 nan 8.250 nan 0.000 0.526 281 E N -0.756 119.439 120.200 -0.009 0.000 2.312 281 E HA 0.210 4.539 4.350 -0.035 0.000 0.267 281 E C -1.241 175.379 176.600 0.032 0.000 0.894 281 E CA -0.923 55.495 56.400 0.030 0.000 0.773 281 E CB 2.117 31.867 29.700 0.084 0.000 1.241 281 E HN -0.005 nan 8.360 nan 0.000 0.432 282 C N 2.830 122.142 119.300 0.021 0.000 2.611 282 C HA 0.047 4.486 4.460 -0.035 0.000 0.416 282 C C 1.286 176.319 174.990 0.072 0.000 1.366 282 C CA 0.054 59.083 59.018 0.019 0.000 1.761 282 C CB -0.932 26.806 27.740 -0.004 0.000 2.619 282 C HN 0.731 nan 8.230 nan 0.000 0.606 283 L N 6.180 127.451 121.223 0.080 0.000 2.607 283 L HA 0.141 4.459 4.340 -0.035 0.000 0.228 283 L C 2.390 179.286 176.870 0.042 0.000 1.123 283 L CA -0.093 54.846 54.840 0.165 0.000 0.890 283 L CB -0.674 41.543 42.059 0.263 0.000 1.103 283 L HN 0.732 nan 8.230 nan 0.000 0.468 284 R N 0.334 120.820 120.500 -0.024 0.000 2.105 284 R HA -0.137 4.182 4.340 -0.035 0.000 0.239 284 R C 1.929 178.216 176.300 -0.022 0.000 1.135 284 R CA 1.159 57.215 56.100 -0.074 0.000 0.967 284 R CB -0.512 29.744 30.300 -0.074 0.000 0.861 284 R HN 0.260 nan 8.270 nan 0.000 0.442 285 L N -0.935 120.312 121.223 0.039 0.000 2.261 285 L HA -0.165 4.154 4.340 -0.035 0.000 0.216 285 L C 1.994 178.924 176.870 0.101 0.000 1.114 285 L CA 1.249 56.143 54.840 0.090 0.000 0.777 285 L CB -0.791 41.326 42.059 0.097 0.000 0.910 285 L HN 0.311 nan 8.230 nan 0.000 0.440 286 W N -0.819 120.315 121.300 -0.277 0.000 2.640 286 W HA 0.121 4.760 4.660 -0.034 0.000 0.271 286 W C 1.862 178.211 176.519 -0.284 0.000 1.218 286 W CA 0.473 57.411 57.345 -0.679 0.000 1.382 286 W CB -0.091 29.063 29.460 -0.509 0.000 1.067 286 W HN -0.009 nan 8.180 nan 0.000 0.590 287 L N 1.079 122.076 121.223 -0.377 0.000 2.408 287 L HA 0.157 4.476 4.340 -0.035 0.000 0.215 287 L C 0.783 177.428 176.870 -0.374 0.000 1.081 287 L CA 1.111 55.507 54.840 -0.741 0.000 0.840 287 L CB -0.269 41.292 42.059 -0.831 0.000 1.002 287 L HN 0.007 nan 8.230 nan 0.000 0.468 288 S N -1.807 113.809 115.700 -0.139 0.000 2.680 288 S HA 0.249 4.698 4.470 -0.035 0.000 0.153 288 S C -0.356 174.255 174.600 0.019 0.000 1.224 288 S CA -0.393 57.803 58.200 -0.005 0.000 1.197 288 S CB -0.553 62.598 63.200 -0.082 0.000 1.634 288 S HN 0.179 nan 8.310 nan 0.000 0.422 289 N N 0.597 119.361 118.700 0.107 0.000 2.817 289 N HA 0.583 5.301 4.740 -0.035 0.000 0.234 289 N C 1.043 176.627 175.510 0.124 0.000 1.066 289 N CA -0.408 52.709 53.050 0.112 0.000 0.926 289 N CB 0.107 38.698 38.487 0.173 0.000 1.176 289 N HN 1.905 nan 8.380 nan 0.000 0.506 290 G N 0.795 109.656 108.800 0.100 0.000 2.221 290 G HA2 -0.165 3.774 3.960 -0.035 0.000 0.265 290 G HA3 -0.165 3.774 3.960 -0.035 0.000 0.265 290 G C 0.240 175.213 174.900 0.122 0.000 1.041 290 G CA 0.728 45.889 45.100 0.102 0.000 0.807 290 G HN 1.636 nan 8.290 nan 0.000 0.502 291 I N -3.726 116.945 120.570 0.170 0.000 2.797 291 I HA 0.692 4.841 4.170 -0.035 0.000 0.307 291 I C 0.250 176.452 176.117 0.142 0.000 1.033 291 I CA -1.509 59.880 61.300 0.148 0.000 1.071 291 I CB 1.407 39.507 38.000 0.166 0.000 1.255 291 I HN 0.057 nan 8.210 nan 0.000 0.445 292 Q N 2.539 122.358 119.800 0.033 0.000 2.421 292 Q HA 0.349 4.668 4.340 -0.035 0.000 0.255 292 Q C 0.161 176.005 176.000 -0.260 0.000 1.013 292 Q CA -0.457 55.287 55.803 -0.099 0.000 0.895 292 Q CB 0.921 29.622 28.738 -0.061 0.000 1.271 292 Q HN 0.812 nan 8.270 nan 0.000 0.460 293 A N 3.896 126.342 122.820 -0.622 0.000 2.537 293 A HA 0.187 4.486 4.320 -0.035 0.000 0.260 293 A C -2.103 175.424 177.584 -0.095 0.000 1.082 293 A CA -0.943 50.802 52.037 -0.486 0.000 0.765 293 A CB -0.531 18.228 19.000 -0.402 0.000 1.019 293 A HN 0.384 nan 8.150 nan 0.000 0.507 294 P HA 0.074 nan 4.420 nan 0.000 0.270 294 P C 0.160 177.504 177.300 0.073 0.000 1.223 294 P CA -0.214 62.807 63.100 -0.132 0.000 0.785 294 P CB 0.649 31.984 31.700 -0.608 0.000 0.923 295 D N -0.228 120.213 120.400 0.069 0.000 2.183 295 D HA 0.021 4.640 4.640 -0.035 0.000 0.205 295 D C 0.217 176.530 176.300 0.021 0.000 0.962 295 D CA 1.301 55.425 54.000 0.207 0.000 0.849 295 D CB 0.309 41.266 40.800 0.261 0.000 0.978 295 D HN 0.079 nan 8.370 nan 0.000 0.488 296 V N 0.878 120.595 119.914 -0.328 0.000 2.638 296 V HA 0.256 4.355 4.120 -0.035 0.000 0.306 296 V C -1.263 174.672 176.094 -0.265 0.000 1.052 296 V CA -0.866 61.175 62.300 -0.432 0.000 0.885 296 V CB 1.991 33.144 31.823 -1.117 0.000 0.999 296 V HN -0.057 nan 8.190 nan 0.000 0.424 297 Y N 2.560 122.816 120.300 -0.074 0.000 2.328 297 Y HA 0.563 5.092 4.550 -0.035 0.000 0.337 297 Y C 0.087 176.063 175.900 0.125 0.000 0.966 297 Y CA -0.548 57.550 58.100 -0.003 0.000 1.136 297 Y CB 1.750 40.068 38.460 -0.236 0.000 1.170 297 Y HN 0.676 nan 8.280 nan 0.000 0.470 298 C N 4.377 123.908 119.300 0.384 0.000 2.316 298 C HA 0.741 5.180 4.460 -0.035 0.000 0.324 298 C C -0.443 174.738 174.990 0.320 0.000 1.226 298 C CA -1.331 57.873 59.018 0.310 0.000 1.450 298 C CB -0.590 27.330 27.740 0.300 0.000 2.123 298 C HN 0.524 nan 8.230 nan 0.000 0.454 299 V N 2.764 122.825 119.914 0.244 0.000 2.487 299 V HA 0.872 4.971 4.120 -0.035 0.000 0.298 299 V C 0.490 176.629 176.094 0.076 0.000 1.028 299 V CA -0.084 62.307 62.300 0.152 0.000 0.860 299 V CB 1.811 33.654 31.823 0.033 0.000 0.991 299 V HN 1.048 nan 8.190 nan 0.000 0.427 300 G N 3.041 111.843 108.800 0.003 0.000 2.452 300 G HA2 0.773 4.712 3.960 -0.035 0.000 0.324 300 G HA3 0.773 4.712 3.960 -0.035 0.000 0.324 300 G C -1.482 173.244 174.900 -0.291 0.000 1.214 300 G CA -0.356 44.726 45.100 -0.030 0.000 0.947 300 G HN 0.357 nan 8.290 nan 0.000 0.478 301 F N -0.410 119.586 119.950 0.076 0.000 2.579 301 F HA 0.683 5.189 4.527 -0.035 0.000 0.324 301 F C 0.141 175.860 175.800 -0.135 0.000 1.058 301 F CA -0.734 57.213 58.000 -0.088 0.000 0.944 301 F CB 2.807 41.673 39.000 -0.224 0.000 1.245 301 F HN 0.271 nan 8.300 nan 0.000 0.477 302 Q N -0.288 119.474 119.800 -0.064 0.000 2.421 302 Q HA 0.438 4.757 4.340 -0.035 0.000 0.280 302 Q C -1.145 174.737 176.000 -0.198 0.000 1.085 302 Q CA -1.003 54.686 55.803 -0.191 0.000 0.807 302 Q CB 2.026 30.418 28.738 -0.577 0.000 1.405 302 Q HN 0.607 nan 8.270 nan 0.000 0.419 303 E N 0.727 120.884 120.200 -0.071 0.000 2.389 303 E HA -0.259 4.070 4.350 -0.035 0.000 0.243 303 E C 0.246 176.803 176.600 -0.071 0.000 1.154 303 E CA -0.020 56.371 56.400 -0.014 0.000 0.723 303 E CB -1.006 28.690 29.700 -0.006 0.000 1.261 303 E HN 0.514 nan 8.360 nan 0.000 0.390 304 L N 0.707 121.875 121.223 -0.091 0.000 2.079 304 L HA -0.088 4.231 4.340 -0.035 0.000 0.210 304 L C 0.848 177.711 176.870 -0.012 0.000 1.081 304 L CA 2.138 56.884 54.840 -0.156 0.000 0.752 304 L CB 0.243 42.214 42.059 -0.146 0.000 0.896 304 L HN 0.281 nan 8.230 nan 0.000 0.433 305 D N -2.074 118.343 120.400 0.029 0.000 2.890 305 D HA 0.189 4.808 4.640 -0.035 0.000 0.233 305 D C 0.107 176.458 176.300 0.084 0.000 1.306 305 D CA -0.251 53.788 54.000 0.065 0.000 0.929 305 D CB 1.182 42.021 40.800 0.064 0.000 1.512 305 D HN 0.003 nan 8.370 nan 0.000 0.568 306 L N 2.020 123.291 121.223 0.080 0.000 2.607 306 L HA 0.105 4.424 4.340 -0.035 0.000 0.228 306 L C 1.177 178.094 176.870 0.079 0.000 1.123 306 L CA -0.085 54.800 54.840 0.076 0.000 0.890 306 L CB 0.012 42.109 42.059 0.062 0.000 1.103 306 L HN 0.331 nan 8.230 nan 0.000 0.468 307 S N -0.468 115.289 115.700 0.094 0.000 2.573 307 S HA 0.045 4.494 4.470 -0.035 0.000 0.277 307 S C 1.217 175.905 174.600 0.147 0.000 1.346 307 S CA -0.547 57.714 58.200 0.102 0.000 1.034 307 S CB 0.976 64.237 63.200 0.102 0.000 0.879 307 S HN 0.076 nan 8.310 nan 0.000 0.528 308 K N 1.907 122.388 120.400 0.134 0.000 2.097 308 K HA -0.097 4.202 4.320 -0.035 0.000 0.205 308 K C 2.052 178.818 176.600 0.276 0.000 1.050 308 K CA 1.640 58.039 56.287 0.187 0.000 0.938 308 K CB -0.728 31.828 32.500 0.094 0.000 0.718 308 K HN 0.924 nan 8.250 nan 0.000 0.442 309 E N 0.987 121.331 120.200 0.241 0.000 2.070 309 E HA -0.219 4.110 4.350 -0.035 0.000 0.197 309 E C 1.897 178.736 176.600 0.397 0.000 1.004 309 E CA 1.500 58.118 56.400 0.362 0.000 0.805 309 E CB -0.048 29.814 29.700 0.270 0.000 0.744 309 E HN 0.279 nan 8.360 nan 0.000 0.451 310 A N 0.242 123.225 122.820 0.271 0.000 1.933 310 A HA -0.168 4.131 4.320 -0.035 0.000 0.218 310 A C 2.012 179.733 177.584 0.229 0.000 1.175 310 A CA 1.288 53.451 52.037 0.210 0.000 0.628 310 A CB -0.853 18.229 19.000 0.137 0.000 0.814 310 A HN 0.529 nan 8.150 nan 0.000 0.444 311 F N -1.004 119.027 119.950 0.134 0.000 2.171 311 F HA -0.104 4.402 4.527 -0.036 0.000 0.300 311 F C 1.781 177.654 175.800 0.122 0.000 1.090 311 F CA 1.549 59.619 58.000 0.116 0.000 1.293 311 F CB -0.298 38.768 39.000 0.111 0.000 1.013 311 F HN 0.259 nan 8.300 nan 0.000 0.486 312 F N -1.147 118.747 119.950 -0.092 0.000 2.219 312 F HA 0.041 4.547 4.527 -0.035 0.000 0.294 312 F C 1.488 177.023 175.800 -0.442 0.000 1.086 312 F CA 1.332 59.106 58.000 -0.376 0.000 1.330 312 F CB -0.393 38.351 39.000 -0.427 0.000 1.047 312 F HN -0.127 nan 8.300 nan 0.000 0.495 313 F N -1.619 118.401 119.950 0.118 0.000 2.678 313 F HA 0.192 4.698 4.527 -0.036 0.000 0.305 313 F C 1.450 177.310 175.800 0.099 0.000 1.090 313 F CA 0.708 58.749 58.000 0.068 0.000 1.272 313 F CB -0.495 38.586 39.000 0.134 0.000 1.060 313 F HN 0.179 nan 8.300 nan 0.000 0.576 314 H N -0.885 118.243 119.070 0.096 0.000 4.919 314 H HA -0.265 4.269 4.556 -0.036 0.000 0.068 314 H C 0.140 175.523 175.328 0.092 0.000 0.578 314 H CA 1.576 57.657 56.048 0.054 0.000 1.013 314 H CB -1.553 28.213 29.762 0.008 0.000 0.454 314 H HN 0.067 nan 8.280 nan 0.000 0.774 315 D N 1.237 121.714 120.400 0.129 0.000 2.571 315 D HA 0.339 4.958 4.640 -0.035 0.000 0.231 315 D C 0.357 176.657 176.300 -0.002 0.000 1.133 315 D CA 1.785 55.809 54.000 0.041 0.000 0.862 315 D CB 0.753 41.605 40.800 0.087 0.000 1.179 315 D HN 0.496 nan 8.370 nan 0.000 0.474 316 T N 1.056 115.589 114.554 -0.036 0.000 3.159 316 T HA 0.327 4.656 4.350 -0.035 0.000 0.343 316 T C -2.380 172.320 174.700 0.000 0.000 1.364 316 T CA -1.268 60.828 62.100 -0.006 0.000 1.102 316 T CB 1.756 70.618 68.868 -0.009 0.000 1.263 316 T HN 0.026 nan 8.240 nan 0.000 0.477 317 P HA 0.152 nan 4.420 nan 0.000 0.237 317 P C 0.880 178.193 177.300 0.023 0.000 1.178 317 P CA 0.430 63.537 63.100 0.011 0.000 0.766 317 P CB 0.222 31.925 31.700 0.005 0.000 0.876 318 K N 0.246 120.674 120.400 0.046 0.000 2.288 318 K HA -0.106 4.193 4.320 -0.035 0.000 0.201 318 K C 2.153 178.844 176.600 0.153 0.000 1.048 318 K CA 0.700 57.051 56.287 0.106 0.000 0.956 318 K CB -0.091 32.509 32.500 0.167 0.000 0.746 318 K HN 0.211 nan 8.250 nan 0.000 0.461 319 E N 1.448 121.695 120.200 0.079 0.000 2.038 319 E HA -0.302 4.027 4.350 -0.035 0.000 0.195 319 E C 1.926 178.605 176.600 0.130 0.000 1.000 319 E CA 1.775 58.221 56.400 0.076 0.000 0.803 319 E CB 0.054 29.758 29.700 0.006 0.000 0.750 319 E HN 0.328 nan 8.360 nan 0.000 0.448 320 E N 0.394 120.648 120.200 0.090 0.000 2.106 320 E HA -0.213 4.116 4.350 -0.035 0.000 0.192 320 E C 1.899 178.577 176.600 0.130 0.000 0.984 320 E CA 1.451 57.930 56.400 0.131 0.000 0.806 320 E CB -0.024 29.718 29.700 0.070 0.000 0.750 320 E HN 0.374 nan 8.360 nan 0.000 0.458 321 E N -0.297 119.924 120.200 0.035 0.000 2.038 321 E HA -0.201 4.128 4.350 -0.035 0.000 0.195 321 E C 1.681 178.190 176.600 -0.152 0.000 1.000 321 E CA 1.656 57.992 56.400 -0.107 0.000 0.803 321 E CB -0.258 29.308 29.700 -0.225 0.000 0.750 321 E HN 0.468 nan 8.360 nan 0.000 0.448 322 W N -0.215 121.051 121.300 -0.057 0.000 2.453 322 W HA -0.035 4.604 4.660 -0.035 0.000 0.289 322 W C 2.075 178.609 176.519 0.026 0.000 1.215 322 W CA 0.048 57.319 57.345 -0.124 0.000 1.297 322 W CB -0.389 28.768 29.460 -0.504 0.000 1.113 322 W HN 0.058 nan 8.180 nan 0.000 0.551 323 F N 1.874 121.932 119.950 0.179 0.000 2.095 323 F HA -0.283 4.221 4.527 -0.037 0.000 0.298 323 F C 2.311 178.195 175.800 0.140 0.000 1.104 323 F CA 2.123 60.231 58.000 0.180 0.000 1.232 323 F CB -0.787 38.281 39.000 0.113 0.000 0.987 323 F HN -0.394 nan 8.300 nan 0.000 0.475 324 K N 0.201 120.611 120.400 0.017 0.000 2.097 324 K HA 0.018 4.317 4.320 -0.035 0.000 0.205 324 K C 2.462 178.980 176.600 -0.137 0.000 1.050 324 K CA 0.889 57.109 56.287 -0.112 0.000 0.938 324 K CB -1.250 31.243 32.500 -0.011 0.000 0.718 324 K HN 0.514 nan 8.250 nan 0.000 0.442 325 A N 0.474 123.248 122.820 -0.078 0.000 1.877 325 A HA -0.100 4.198 4.320 -0.035 0.000 0.216 325 A C 2.424 179.989 177.584 -0.032 0.000 1.186 325 A CA 1.843 53.842 52.037 -0.064 0.000 0.620 325 A CB -0.727 18.224 19.000 -0.081 0.000 0.822 325 A HN 0.232 nan 8.150 nan 0.000 0.443 326 V N -0.235 119.699 119.914 0.032 0.000 2.295 326 V HA -0.229 3.870 4.120 -0.035 0.000 0.246 326 V C 2.823 178.682 176.094 -0.391 0.000 1.049 326 V CA 2.356 64.606 62.300 -0.083 0.000 1.024 326 V CB -0.838 31.045 31.823 0.101 0.000 0.648 326 V HN 0.564 nan 8.190 nan 0.000 0.447 327 S N -0.425 115.019 115.700 -0.428 0.000 2.374 327 S HA -0.263 4.185 4.470 -0.035 0.000 0.227 327 S C 1.875 176.246 174.600 -0.382 0.000 1.037 327 S CA 1.850 59.742 58.200 -0.514 0.000 1.024 327 S CB -0.337 62.582 63.200 -0.469 0.000 0.861 327 S HN 0.709 nan 8.310 nan 0.000 0.456 328 E N 0.040 120.079 120.200 -0.268 0.000 2.347 328 E HA -0.018 4.311 4.350 -0.035 0.000 0.196 328 E C 1.973 178.449 176.600 -0.205 0.000 1.008 328 E CA 0.684 56.969 56.400 -0.193 0.000 0.852 328 E CB -0.151 29.466 29.700 -0.138 0.000 0.783 328 E HN 0.554 nan 8.360 nan 0.000 0.505 329 G N 0.473 109.115 108.800 -0.263 0.000 2.887 329 G HA2 0.092 4.031 3.960 -0.035 0.000 0.211 329 G HA3 0.092 4.031 3.960 -0.035 0.000 0.211 329 G C 0.619 175.268 174.900 -0.418 0.000 1.152 329 G CA -0.332 44.603 45.100 -0.275 0.000 0.769 329 G HN -0.010 nan 8.290 nan 0.000 0.541 330 L N 0.829 121.699 121.223 -0.588 0.000 2.499 330 L HA 0.094 4.413 4.340 -0.035 0.000 0.281 330 L C 0.948 177.664 176.870 -0.256 0.000 1.234 330 L CA -0.762 53.624 54.840 -0.757 0.000 0.839 330 L CB 0.290 41.719 42.059 -1.050 0.000 1.104 330 L HN 0.165 nan 8.230 nan 0.000 0.500 331 H N 4.851 123.860 119.070 -0.101 0.000 3.070 331 H HA 0.008 4.544 4.556 -0.034 0.000 0.313 331 H C -1.671 173.730 175.328 0.121 0.000 0.997 331 H CA -1.312 54.780 56.048 0.073 0.000 1.438 331 H CB 1.195 31.063 29.762 0.177 0.000 1.455 331 H HN 0.319 nan 8.280 nan 0.000 0.575 332 P HA -0.050 nan 4.420 nan 0.000 0.237 332 P C 0.605 177.995 177.300 0.151 0.000 1.178 332 P CA 0.462 63.597 63.100 0.059 0.000 0.766 332 P CB 0.511 32.173 31.700 -0.063 0.000 0.876 333 D N -0.055 120.564 120.400 0.365 0.000 2.312 333 D HA 0.081 4.700 4.640 -0.035 0.000 0.211 333 D C 0.980 177.305 176.300 0.042 0.000 0.964 333 D CA 0.673 54.788 54.000 0.191 0.000 0.877 333 D CB 0.100 41.008 40.800 0.179 0.000 0.924 333 D HN 0.171 nan 8.370 nan 0.000 0.515 334 A N -0.203 122.616 122.820 -0.001 0.000 2.423 334 A HA 0.535 4.834 4.320 -0.035 0.000 0.304 334 A C -0.501 176.916 177.584 -0.277 0.000 1.104 334 A CA -0.720 51.176 52.037 -0.236 0.000 0.757 334 A CB 1.691 20.393 19.000 -0.497 0.000 1.313 334 A HN -0.077 nan 8.150 nan 0.000 0.423 335 K N 1.227 121.453 120.400 -0.291 0.000 2.234 335 K HA 0.496 4.795 4.320 -0.035 0.000 0.277 335 K C -1.670 174.751 176.600 -0.299 0.000 1.038 335 K CA -0.102 56.073 56.287 -0.186 0.000 0.888 335 K CB 0.318 32.757 32.500 -0.101 0.000 1.091 335 K HN 0.613 nan 8.250 nan 0.000 0.467 336 Y N 1.476 121.774 120.300 -0.002 0.000 2.376 336 Y HA 0.477 5.004 4.550 -0.038 0.000 0.325 336 Y C 0.356 176.311 175.900 0.092 0.000 1.199 336 Y CA -0.679 57.448 58.100 0.045 0.000 1.206 336 Y CB 1.922 40.387 38.460 0.008 0.000 1.229 336 Y HN 0.599 nan 8.280 nan 0.000 0.480 337 A N 3.013 125.992 122.820 0.266 0.000 2.330 337 A HA 0.468 4.767 4.320 -0.035 0.000 0.327 337 A C -0.735 176.974 177.584 0.209 0.000 1.155 337 A CA -1.039 51.111 52.037 0.189 0.000 0.803 337 A CB 0.882 19.933 19.000 0.085 0.000 1.208 337 A HN 0.679 nan 8.150 nan 0.000 0.477 338 K N 3.070 123.554 120.400 0.141 0.000 2.284 338 K HA 0.341 4.640 4.320 -0.035 0.000 0.287 338 K C 0.153 176.697 176.600 -0.093 0.000 1.081 338 K CA -0.274 55.976 56.287 -0.061 0.000 0.910 338 K CB 0.717 33.228 32.500 0.018 0.000 1.088 338 K HN 0.445 nan 8.250 nan 0.000 0.478 339 V N 3.251 123.068 119.914 -0.162 0.000 2.446 339 V HA -0.028 4.071 4.120 -0.035 0.000 0.244 339 V C 0.399 176.393 176.094 -0.166 0.000 1.039 339 V CA 1.068 63.266 62.300 -0.170 0.000 1.045 339 V CB -0.333 31.328 31.823 -0.269 0.000 0.681 339 V HN 0.743 nan 8.190 nan 0.000 0.459 340 K N -0.535 119.750 120.400 -0.192 0.000 2.572 340 K HA 0.527 4.826 4.320 -0.035 0.000 0.263 340 K C -1.918 174.604 176.600 -0.131 0.000 0.932 340 K CA -0.372 55.831 56.287 -0.141 0.000 0.838 340 K CB 1.835 34.267 32.500 -0.112 0.000 1.366 340 K HN 0.075 nan 8.250 nan 0.000 0.425 341 L N 4.868 126.029 121.223 -0.103 0.000 2.385 341 L HA 0.747 5.066 4.340 -0.035 0.000 0.273 341 L C -1.435 175.426 176.870 -0.015 0.000 0.990 341 L CA -1.104 53.698 54.840 -0.063 0.000 0.821 341 L CB 1.317 43.294 42.059 -0.138 0.000 1.279 341 L HN 0.814 nan 8.230 nan 0.000 0.412 342 I N 4.655 125.245 120.570 0.033 0.000 2.582 342 I HA 0.596 4.745 4.170 -0.035 0.000 0.292 342 I C -1.044 175.128 176.117 0.091 0.000 1.066 342 I CA -0.229 61.105 61.300 0.057 0.000 1.053 342 I CB 1.889 39.926 38.000 0.061 0.000 1.241 342 I HN 0.744 nan 8.210 nan 0.000 0.421 343 R N 6.102 126.673 120.500 0.118 0.000 2.604 343 R HA 0.718 5.037 4.340 -0.035 0.000 0.281 343 R C -2.319 174.096 176.300 0.193 0.000 1.020 343 R CA -0.785 55.402 56.100 0.145 0.000 0.899 343 R CB 1.626 31.999 30.300 0.121 0.000 1.205 343 R HN 0.599 nan 8.270 nan 0.000 0.450 344 L N 6.638 127.950 121.223 0.148 0.000 2.377 344 L HA 0.357 4.675 4.340 -0.035 0.000 0.270 344 L C 0.227 177.181 176.870 0.139 0.000 0.991 344 L CA -0.025 54.904 54.840 0.149 0.000 0.851 344 L CB 1.376 43.493 42.059 0.096 0.000 1.218 344 L HN 0.765 nan 8.230 nan 0.000 0.420 345 V N 4.145 124.146 119.914 0.144 0.000 0.684 345 V HA -0.394 3.705 4.120 -0.035 0.000 0.092 345 V C 1.372 177.509 176.094 0.071 0.000 0.885 345 V CA 1.975 64.339 62.300 0.107 0.000 3.119 345 V CB -1.870 30.073 31.823 0.199 0.000 0.252 345 V HN 0.915 nan 8.190 nan 0.000 0.198 346 G N 0.029 108.897 108.800 0.112 0.000 3.393 346 G HA2 0.516 4.455 3.960 -0.035 0.000 0.255 346 G HA3 0.516 4.455 3.960 -0.035 0.000 0.255 346 G C -0.009 174.941 174.900 0.084 0.000 1.097 346 G CA 0.129 45.275 45.100 0.077 0.000 0.780 346 G HN 0.603 nan 8.290 nan 0.000 0.540 347 I N 1.712 122.352 120.570 0.116 0.000 2.307 347 I HA 0.406 4.555 4.170 -0.035 0.000 0.287 347 I C -0.208 175.985 176.117 0.126 0.000 1.054 347 I CA -0.194 61.181 61.300 0.126 0.000 1.218 347 I CB 1.323 39.410 38.000 0.144 0.000 1.398 347 I HN 0.025 nan 8.210 nan 0.000 0.475 348 M N 7.226 126.923 119.600 0.162 0.000 2.393 348 M HA 0.590 5.049 4.480 -0.035 0.000 0.316 348 M C -2.002 174.442 176.300 0.241 0.000 1.087 348 M CA -0.832 54.585 55.300 0.195 0.000 0.937 348 M CB 2.316 35.039 32.600 0.206 0.000 1.668 348 M HN 0.434 nan 8.290 nan 0.000 0.438 349 L N 5.661 126.994 121.223 0.184 0.000 2.385 349 L HA 0.674 4.993 4.340 -0.035 0.000 0.273 349 L C -1.955 175.003 176.870 0.147 0.000 0.990 349 L CA -0.313 54.625 54.840 0.164 0.000 0.821 349 L CB 2.025 44.149 42.059 0.108 0.000 1.279 349 L HN 0.762 nan 8.230 nan 0.000 0.412 350 L N 5.019 126.343 121.223 0.168 0.000 2.334 350 L HA 0.641 4.960 4.340 -0.035 0.000 0.273 350 L C -1.102 175.778 176.870 0.018 0.000 1.013 350 L CA -0.859 54.028 54.840 0.077 0.000 0.816 350 L CB 1.946 44.112 42.059 0.177 0.000 1.278 350 L HN 0.503 nan 8.230 nan 0.000 0.431 351 L N 2.751 123.891 121.223 -0.140 0.000 2.376 351 L HA 0.548 4.867 4.340 -0.035 0.000 0.275 351 L C -1.432 175.303 176.870 -0.224 0.000 0.987 351 L CA 0.010 54.775 54.840 -0.124 0.000 0.828 351 L CB 1.170 43.089 42.059 -0.234 0.000 1.249 351 L HN 0.303 nan 8.230 nan 0.000 0.409 352 Y N 3.975 124.259 120.300 -0.026 0.000 2.509 352 Y HA 0.776 5.304 4.550 -0.036 0.000 0.341 352 Y C -0.078 175.833 175.900 0.018 0.000 1.038 352 Y CA -0.976 57.126 58.100 0.003 0.000 1.089 352 Y CB 2.205 40.654 38.460 -0.019 0.000 1.241 352 Y HN 0.477 nan 8.280 nan 0.000 0.468 353 V N -1.126 118.933 119.914 0.241 0.000 2.876 353 V HA 0.544 4.643 4.120 -0.035 0.000 0.312 353 V C -0.727 175.569 176.094 0.337 0.000 1.085 353 V CA -1.798 60.634 62.300 0.219 0.000 0.945 353 V CB 1.731 33.536 31.823 -0.029 0.000 1.017 353 V HN 0.705 nan 8.190 nan 0.000 0.428 354 K N 2.060 122.637 120.400 0.295 0.000 2.550 354 K HA -0.068 4.231 4.320 -0.035 0.000 0.280 354 K C 1.133 177.668 176.600 -0.108 0.000 0.987 354 K CA 0.702 56.893 56.287 -0.159 0.000 1.048 354 K CB 0.527 32.869 32.500 -0.264 0.000 0.879 354 K HN 0.920 nan 8.250 nan 0.000 0.491 355 Q N 2.623 122.335 119.800 -0.147 0.000 2.112 355 Q HA -0.265 4.054 4.340 -0.035 0.000 0.206 355 Q C 1.662 177.619 176.000 -0.072 0.000 0.987 355 Q CA 2.231 57.990 55.803 -0.074 0.000 0.858 355 Q CB 0.099 28.792 28.738 -0.074 0.000 0.905 355 Q HN 0.703 nan 8.270 nan 0.000 0.420 356 E N -1.144 118.964 120.200 -0.152 0.000 2.267 356 E HA -0.227 4.102 4.350 -0.035 0.000 0.197 356 E C 1.052 177.700 176.600 0.080 0.000 0.998 356 E CA 1.262 57.608 56.400 -0.090 0.000 0.830 356 E CB -0.190 29.421 29.700 -0.148 0.000 0.751 356 E HN 0.559 nan 8.360 nan 0.000 0.491 357 H N -0.033 119.183 119.070 0.243 0.000 2.563 357 H HA 0.332 4.871 4.556 -0.028 0.000 0.264 357 H C 1.976 177.439 175.328 0.225 0.000 0.957 357 H CA 0.622 56.904 56.048 0.391 0.000 1.173 357 H CB 0.252 30.164 29.762 0.251 0.000 1.420 357 H HN 0.347 nan 8.280 nan 0.000 0.551 358 A N 1.364 124.274 122.820 0.151 0.000 1.933 358 A HA -0.087 4.212 4.320 -0.035 0.000 0.218 358 A C 2.577 180.137 177.584 -0.040 0.000 1.175 358 A CA 1.495 53.554 52.037 0.036 0.000 0.628 358 A CB -0.638 18.361 19.000 -0.002 0.000 0.814 358 A HN 0.384 nan 8.150 nan 0.000 0.444 359 A N -1.857 120.853 122.820 -0.183 0.000 2.125 359 A HA 0.012 4.310 4.320 -0.035 0.000 0.219 359 A C 1.517 178.809 177.584 -0.487 0.000 1.156 359 A CA 1.263 53.051 52.037 -0.414 0.000 0.671 359 A CB -0.604 18.000 19.000 -0.660 0.000 0.794 359 A HN 0.636 nan 8.150 nan 0.000 0.459 360 Y N -0.996 119.330 120.300 0.044 0.000 2.531 360 Y HA 0.368 4.893 4.550 -0.042 0.000 0.249 360 Y C 0.273 176.236 175.900 0.106 0.000 1.168 360 Y CA -1.138 56.915 58.100 -0.078 0.000 1.226 360 Y CB 0.310 38.471 38.460 -0.497 0.000 1.177 360 Y HN 0.056 nan 8.280 nan 0.000 0.527 361 I N 1.630 122.334 120.570 0.223 0.000 2.342 361 I HA 0.294 4.443 4.170 -0.035 0.000 0.291 361 I C 0.478 176.676 176.117 0.135 0.000 1.010 361 I CA -0.199 61.230 61.300 0.216 0.000 1.308 361 I CB 0.782 38.818 38.000 0.059 0.000 1.400 361 I HN 0.134 nan 8.210 nan 0.000 0.488 362 S N 3.856 119.660 115.700 0.173 0.000 2.705 362 S HA 0.480 4.929 4.470 -0.035 0.000 0.280 362 S C -0.387 174.292 174.600 0.132 0.000 1.174 362 S CA -0.804 57.463 58.200 0.112 0.000 0.823 362 S CB 2.142 65.391 63.200 0.082 0.000 1.162 362 S HN 0.635 nan 8.310 nan 0.000 0.487 363 E N -0.508 119.745 120.200 0.088 0.000 2.360 363 E HA -0.136 4.192 4.350 -0.035 0.000 0.238 363 E C -0.697 175.966 176.600 0.104 0.000 1.186 363 E CA 0.541 56.990 56.400 0.081 0.000 0.719 363 E CB -1.784 27.956 29.700 0.067 0.000 1.236 363 E HN 0.502 nan 8.360 nan 0.000 0.386 364 V N 1.354 121.327 119.914 0.098 0.000 2.572 364 V HA 0.109 4.208 4.120 -0.035 0.000 0.291 364 V C 0.652 176.789 176.094 0.070 0.000 1.039 364 V CA 0.647 63.003 62.300 0.092 0.000 1.055 364 V CB 1.139 32.975 31.823 0.022 0.000 0.969 364 V HN 0.151 nan 8.190 nan 0.000 0.482 365 E N 2.730 122.973 120.200 0.072 0.000 2.343 365 E HA 0.740 5.069 4.350 -0.035 0.000 0.278 365 E C -0.833 175.885 176.600 0.197 0.000 0.910 365 E CA -0.571 55.907 56.400 0.130 0.000 0.757 365 E CB 2.414 32.225 29.700 0.185 0.000 1.218 365 E HN 0.741 nan 8.360 nan 0.000 0.435 366 A N 2.299 125.264 122.820 0.242 0.000 2.374 366 A HA 0.708 5.007 4.320 -0.035 0.000 0.305 366 A C -0.524 177.185 177.584 0.209 0.000 1.053 366 A CA -0.600 51.586 52.037 0.250 0.000 0.726 366 A CB 1.547 20.616 19.000 0.116 0.000 1.229 366 A HN 0.369 nan 8.150 nan 0.000 0.431 367 E N 0.228 120.526 120.200 0.164 0.000 2.410 367 E HA 0.720 5.049 4.350 -0.035 0.000 0.269 367 E C -0.854 175.720 176.600 -0.044 0.000 0.937 367 E CA -0.295 56.080 56.400 -0.042 0.000 0.793 367 E CB 2.359 31.889 29.700 -0.283 0.000 1.314 367 E HN 0.808 nan 8.360 nan 0.000 0.447 368 T N -2.400 112.115 114.554 -0.065 0.000 2.893 368 T HA 0.671 5.000 4.350 -0.035 0.000 0.293 368 T C -0.756 173.906 174.700 -0.063 0.000 1.027 368 T CA -0.719 61.355 62.100 -0.043 0.000 0.988 368 T CB 1.200 70.063 68.868 -0.008 0.000 1.043 368 T HN 0.075 nan 8.240 nan 0.000 0.461 369 V N 2.107 121.993 119.914 -0.047 0.000 2.482 369 V HA 0.726 4.825 4.120 -0.035 0.000 0.295 369 V C 0.760 176.854 176.094 -0.000 0.000 1.026 369 V CA -0.691 61.587 62.300 -0.038 0.000 0.856 369 V CB 1.634 33.425 31.823 -0.053 0.000 1.001 369 V HN 1.284 nan 8.190 nan 0.000 0.424 370 G N 2.071 110.874 108.800 0.005 0.000 2.395 370 G HA2 0.526 4.465 3.960 -0.035 0.000 0.283 370 G HA3 0.526 4.465 3.960 -0.035 0.000 0.283 370 G C 0.497 175.415 174.900 0.030 0.000 1.178 370 G CA 0.398 45.516 45.100 0.030 0.000 0.837 370 G HN 0.871 nan 8.290 nan 0.000 0.518 371 T N -0.976 113.604 114.554 0.043 0.000 3.332 371 T HA 0.387 4.715 4.350 -0.035 0.000 0.304 371 T C 1.149 175.870 174.700 0.035 0.000 0.971 371 T CA 0.521 62.644 62.100 0.038 0.000 0.954 371 T CB 0.444 69.340 68.868 0.047 0.000 1.175 371 T HN 0.686 nan 8.240 nan 0.000 0.519 372 G N 2.086 110.912 108.800 0.044 0.000 3.142 372 G HA2 0.528 4.467 3.960 -0.035 0.000 0.178 372 G HA3 0.528 4.467 3.960 -0.035 0.000 0.178 372 G C 0.173 175.095 174.900 0.036 0.000 1.941 372 G CA -0.959 44.161 45.100 0.032 0.000 0.902 372 G HN 0.523 nan 8.290 nan 0.000 0.517 373 I N 1.536 122.139 120.570 0.054 0.000 2.826 373 I HA -0.085 4.064 4.170 -0.035 0.000 0.295 373 I C 0.687 176.836 176.117 0.053 0.000 1.213 373 I CA 0.356 61.688 61.300 0.053 0.000 1.436 373 I CB 0.479 38.532 38.000 0.088 0.000 1.348 373 I HN 0.239 nan 8.210 nan 0.000 0.570 374 M N 4.852 124.474 119.600 0.036 0.000 2.436 374 M HA -0.226 4.233 4.480 -0.035 0.000 0.197 374 M C 1.125 177.439 176.300 0.023 0.000 0.442 374 M CA 1.174 56.490 55.300 0.028 0.000 0.473 374 M CB -2.754 29.865 32.600 0.030 0.000 1.685 374 M HN 1.086 nan 8.290 nan 0.000 0.835 375 G N 1.085 109.899 108.800 0.024 0.000 2.321 375 G HA2 -0.336 3.603 3.960 -0.035 0.000 0.287 375 G HA3 -0.336 3.603 3.960 -0.035 0.000 0.287 375 G C 0.785 175.698 174.900 0.022 0.000 1.018 375 G CA 1.337 46.450 45.100 0.021 0.000 0.855 375 G HN 0.908 nan 8.290 nan 0.000 0.507 376 R N -2.691 117.827 120.500 0.030 0.000 2.467 376 R HA 0.293 4.612 4.340 -0.035 0.000 0.253 376 R C 0.824 177.144 176.300 0.033 0.000 0.910 376 R CA -0.334 55.780 56.100 0.023 0.000 1.167 376 R CB 0.128 30.433 30.300 0.007 0.000 1.748 376 R HN 0.377 nan 8.270 nan 0.000 0.465 377 M N 1.453 121.095 119.600 0.069 0.000 2.255 377 M HA 0.298 4.756 4.480 -0.035 0.000 0.336 377 M C 1.139 177.524 176.300 0.141 0.000 1.135 377 M CA 0.218 55.583 55.300 0.107 0.000 1.145 377 M CB 1.349 34.084 32.600 0.226 0.000 1.473 377 M HN 0.300 nan 8.290 nan 0.000 0.462 378 G N 0.943 109.830 108.800 0.145 0.000 3.155 378 G HA2 -0.112 3.827 3.960 -0.035 0.000 0.213 378 G HA3 -0.112 3.827 3.960 -0.035 0.000 0.213 378 G C 0.895 175.935 174.900 0.234 0.000 1.196 378 G CA -0.072 45.119 45.100 0.152 0.000 0.846 378 G HN 0.873 nan 8.290 nan 0.000 0.516 379 N N -0.236 118.641 118.700 0.294 0.000 2.381 379 N HA 0.004 4.723 4.740 -0.035 0.000 0.182 379 N C 0.524 176.055 175.510 0.034 0.000 1.025 379 N CA 0.788 53.936 53.050 0.164 0.000 0.888 379 N CB 0.189 38.686 38.487 0.017 0.000 0.965 379 N HN 0.172 nan 8.380 nan 0.000 0.438 380 K N -1.874 118.546 120.400 0.032 0.000 2.495 380 K HA 0.723 5.022 4.320 -0.035 0.000 0.268 380 K C -0.200 176.435 176.600 0.058 0.000 1.008 380 K CA -0.106 56.170 56.287 -0.017 0.000 0.882 380 K CB 2.355 34.801 32.500 -0.089 0.000 1.443 380 K HN 0.198 nan 8.250 nan 0.000 0.447 381 G N -0.788 108.063 108.800 0.085 0.000 2.278 381 G HA2 0.368 4.307 3.960 -0.035 0.000 0.265 381 G HA3 0.368 4.307 3.960 -0.035 0.000 0.265 381 G C -1.167 173.810 174.900 0.129 0.000 1.329 381 G CA -0.375 44.783 45.100 0.097 0.000 1.017 381 G HN 0.876 nan 8.290 nan 0.000 0.472 382 G N -1.384 107.464 108.800 0.080 0.000 2.696 382 G HA2 0.922 4.861 3.960 -0.035 0.000 0.295 382 G HA3 0.922 4.861 3.960 -0.035 0.000 0.295 382 G C -0.596 174.301 174.900 -0.006 0.000 1.398 382 G CA 0.586 45.711 45.100 0.041 0.000 0.920 382 G HN 2.029 nan 8.290 nan 0.000 0.492 383 V N -1.844 118.060 119.914 -0.016 0.000 3.019 383 V HA 1.023 5.121 4.120 -0.035 0.000 0.317 383 V C 0.046 176.122 176.094 -0.031 0.000 1.094 383 V CA -0.723 61.574 62.300 -0.004 0.000 1.000 383 V CB 1.410 33.259 31.823 0.045 0.000 1.060 383 V HN 2.091 nan 8.190 nan 0.000 0.443 384 A N 2.930 125.775 122.820 0.042 0.000 2.589 384 A HA 0.871 5.170 4.320 -0.035 0.000 0.296 384 A C -1.290 176.427 177.584 0.221 0.000 1.062 384 A CA -0.569 51.529 52.037 0.102 0.000 0.686 384 A CB 1.499 20.582 19.000 0.139 0.000 1.282 384 A HN 0.987 nan 8.150 nan 0.000 0.404 385 I N 1.971 122.619 120.570 0.131 0.000 2.436 385 I HA 0.580 4.729 4.170 -0.035 0.000 0.289 385 I C 0.047 176.182 176.117 0.030 0.000 1.010 385 I CA -0.735 60.629 61.300 0.105 0.000 1.098 385 I CB 2.077 40.125 38.000 0.079 0.000 1.266 385 I HN 0.862 nan 8.210 nan 0.000 0.434 386 R N 6.196 126.589 120.500 -0.179 0.000 2.873 386 R HA 0.932 5.251 4.340 -0.035 0.000 0.264 386 R C -1.148 175.243 176.300 0.152 0.000 1.026 386 R CA -0.759 55.198 56.100 -0.238 0.000 1.002 386 R CB 1.234 31.040 30.300 -0.823 0.000 1.174 386 R HN 0.558 nan 8.270 nan 0.000 0.488 387 F N -2.935 116.962 119.950 -0.087 0.000 2.799 387 F HA 0.378 4.916 4.527 0.019 0.000 0.316 387 F C -1.576 174.259 175.800 0.058 0.000 1.155 387 F CA -1.257 56.737 58.000 -0.010 0.000 0.916 387 F CB 1.622 40.619 39.000 -0.005 0.000 1.294 387 F HN 0.623 nan 8.300 nan 0.000 0.447 388 Q N 1.783 121.667 119.800 0.139 0.000 2.293 388 Q HA 0.512 4.831 4.340 -0.035 0.000 0.261 388 Q C -2.132 174.033 176.000 0.275 0.000 0.960 388 Q CA -0.893 54.958 55.803 0.080 0.000 0.882 388 Q CB 1.807 30.589 28.738 0.073 0.000 1.275 388 Q HN 0.645 nan 8.270 nan 0.000 0.445 389 F N 5.873 125.837 119.950 0.023 0.000 2.427 389 F HA 0.364 4.863 4.527 -0.047 0.000 0.348 389 F C 0.263 176.120 175.800 0.094 0.000 1.125 389 F CA -0.160 57.889 58.000 0.083 0.000 0.989 389 F CB 0.059 39.136 39.000 0.129 0.000 1.165 389 F HN 0.867 nan 8.300 nan 0.000 0.442 390 H N 2.600 121.600 119.070 -0.117 0.000 1.452 390 H HA -0.319 4.202 4.556 -0.058 0.000 0.090 390 H C 0.050 175.341 175.328 -0.062 0.000 0.670 390 H CA 1.779 57.726 56.048 -0.168 0.000 1.901 390 H CB -0.664 28.849 29.762 -0.414 0.000 2.257 390 H HN 0.542 nan 8.280 nan 0.000 0.961 391 N N 1.904 120.641 118.700 0.061 0.000 2.389 391 N HA 0.172 4.891 4.740 -0.035 0.000 0.260 391 N C -0.785 174.723 175.510 -0.004 0.000 1.191 391 N CA 0.294 53.357 53.050 0.022 0.000 0.885 391 N CB 1.031 39.526 38.487 0.012 0.000 1.162 391 N HN 0.221 nan 8.380 nan 0.000 0.512 392 T N 0.248 114.800 114.554 -0.003 0.000 2.824 392 T HA 0.362 4.691 4.350 -0.035 0.000 0.282 392 T C 0.070 174.742 174.700 -0.047 0.000 0.993 392 T CA -0.687 61.397 62.100 -0.028 0.000 0.967 392 T CB 1.590 70.441 68.868 -0.029 0.000 0.960 392 T HN 0.128 nan 8.240 nan 0.000 0.441 393 S N 3.200 118.857 115.700 -0.072 0.000 2.438 393 S HA 0.721 5.170 4.470 -0.035 0.000 0.293 393 S C -0.388 174.147 174.600 -0.109 0.000 1.141 393 S CA -0.770 57.380 58.200 -0.083 0.000 1.080 393 S CB -0.033 63.120 63.200 -0.078 0.000 0.978 393 S HN 0.580 nan 8.310 nan 0.000 0.479 394 I N 2.414 122.788 120.570 -0.326 0.000 2.509 394 I HA 0.501 4.650 4.170 -0.035 0.000 0.293 394 I C -0.562 175.266 176.117 -0.482 0.000 1.020 394 I CA -0.705 60.326 61.300 -0.447 0.000 1.088 394 I CB 2.020 39.574 38.000 -0.743 0.000 1.267 394 I HN 0.811 nan 8.210 nan 0.000 0.430 395 C N 6.666 125.710 119.300 -0.426 0.000 2.441 395 C HA 0.796 5.235 4.460 -0.035 0.000 0.318 395 C C -0.751 174.133 174.990 -0.176 0.000 1.222 395 C CA -0.280 58.428 59.018 -0.517 0.000 1.474 395 C CB 0.932 28.003 27.740 -1.114 0.000 2.125 395 C HN 0.575 nan 8.230 nan 0.000 0.479 396 V N 6.787 126.671 119.914 -0.050 0.000 2.444 396 V HA 0.558 4.657 4.120 -0.035 0.000 0.294 396 V C -0.278 175.795 176.094 -0.035 0.000 1.022 396 V CA -0.354 61.968 62.300 0.037 0.000 0.850 396 V CB 1.599 33.515 31.823 0.156 0.000 0.992 396 V HN 0.765 nan 8.190 nan 0.000 0.426 397 V N 3.918 123.738 119.914 -0.157 0.000 2.513 397 V HA 0.561 4.660 4.120 -0.035 0.000 0.299 397 V C -0.330 175.536 176.094 -0.381 0.000 1.035 397 V CA -0.711 61.334 62.300 -0.425 0.000 0.889 397 V CB 2.104 33.247 31.823 -1.134 0.000 0.988 397 V HN 0.880 nan 8.190 nan 0.000 0.440 398 N N 2.557 121.114 118.700 -0.239 0.000 2.399 398 N HA 0.560 5.279 4.740 -0.035 0.000 0.280 398 N C -0.798 174.703 175.510 -0.015 0.000 1.008 398 N CA -0.256 52.757 53.050 -0.061 0.000 0.894 398 N CB 1.956 40.465 38.487 0.038 0.000 1.273 398 N HN 0.834 nan 8.380 nan 0.000 0.486 399 S N 1.822 117.612 115.700 0.151 0.000 2.526 399 S HA 0.377 4.826 4.470 -0.035 0.000 0.293 399 S C -1.086 173.724 174.600 0.350 0.000 1.092 399 S CA -0.828 57.544 58.200 0.287 0.000 0.980 399 S CB 1.148 64.672 63.200 0.540 0.000 1.048 399 S HN 0.673 nan 8.310 nan 0.000 0.483 400 H N 2.970 122.142 119.070 0.170 0.000 2.685 400 H HA 0.560 5.095 4.556 -0.036 0.000 0.307 400 H C -0.847 174.556 175.328 0.126 0.000 1.017 400 H CA -0.905 55.219 56.048 0.126 0.000 1.237 400 H CB 0.498 30.306 29.762 0.077 0.000 1.409 400 H HN 0.558 nan 8.280 nan 0.000 0.488 401 L N 3.015 124.377 121.223 0.233 0.000 2.400 401 L HA 0.495 4.814 4.340 -0.035 0.000 0.264 401 L C 0.683 177.526 176.870 -0.044 0.000 1.061 401 L CA -1.100 53.795 54.840 0.091 0.000 0.799 401 L CB 1.065 43.194 42.059 0.117 0.000 1.240 401 L HN 0.627 nan 8.230 nan 0.000 0.461 402 A N 0.442 123.230 122.820 -0.054 0.000 2.555 402 A HA 0.328 4.627 4.320 -0.035 0.000 0.233 402 A C 0.701 178.257 177.584 -0.047 0.000 1.060 402 A CA 0.608 52.607 52.037 -0.062 0.000 0.759 402 A CB 0.177 19.161 19.000 -0.027 0.000 0.995 402 A HN 0.894 nan 8.150 nan 0.000 0.506 403 A N 1.103 123.912 122.820 -0.019 0.000 2.430 403 A HA 0.232 4.531 4.320 -0.035 0.000 0.243 403 A C 0.832 178.456 177.584 0.066 0.000 1.254 403 A CA -0.110 51.938 52.037 0.018 0.000 0.914 403 A CB -0.381 18.626 19.000 0.012 0.000 0.998 403 A HN 0.928 nan 8.150 nan 0.000 0.515 404 H N -0.379 118.685 119.070 -0.010 0.000 2.897 404 H HA 0.170 4.705 4.556 -0.035 0.000 0.347 404 H C 1.779 177.124 175.328 0.028 0.000 1.068 404 H CA 0.955 57.005 56.048 0.004 0.000 1.426 404 H CB 0.882 30.635 29.762 -0.015 0.000 1.410 404 H HN 0.235 nan 8.280 nan 0.000 0.597 405 I N 3.844 124.545 120.570 0.219 0.000 2.142 405 I HA -0.192 3.957 4.170 -0.035 0.000 0.240 405 I C 2.303 178.578 176.117 0.263 0.000 1.078 405 I CA 2.742 64.165 61.300 0.204 0.000 1.343 405 I CB -1.689 36.377 38.000 0.110 0.000 1.046 405 I HN 0.852 nan 8.210 nan 0.000 0.405 406 E N 0.063 120.473 120.200 0.350 0.000 2.251 406 E HA 0.021 4.350 4.350 -0.035 0.000 0.194 406 E C 1.410 178.011 176.600 0.003 0.000 0.964 406 E CA 0.300 56.800 56.400 0.167 0.000 0.868 406 E CB -0.419 29.346 29.700 0.109 0.000 0.828 406 E HN 0.833 nan 8.360 nan 0.000 0.481 407 E N 1.115 121.187 120.200 -0.212 0.000 1.972 407 E HA 0.124 4.452 4.350 -0.035 0.000 0.292 407 E C 0.418 176.908 176.600 -0.183 0.000 1.193 407 E CA -0.254 55.912 56.400 -0.390 0.000 1.228 407 E CB -0.291 29.023 29.700 -0.644 0.000 1.167 407 E HN 0.803 nan 8.360 nan 0.000 0.479 408 Y N 0.296 120.588 120.300 -0.014 0.000 2.403 408 Y HA -0.118 4.411 4.550 -0.036 0.000 0.291 408 Y C 1.441 177.366 175.900 0.040 0.000 1.143 408 Y CA 0.674 58.794 58.100 0.034 0.000 1.257 408 Y CB -0.297 38.263 38.460 0.168 0.000 0.984 408 Y HN 0.178 nan 8.280 nan 0.000 0.550 409 E N 0.892 120.948 120.200 -0.241 0.000 2.160 409 E HA -0.166 4.163 4.350 -0.035 0.000 0.195 409 E C 2.119 178.707 176.600 -0.021 0.000 0.991 409 E CA 1.492 57.836 56.400 -0.094 0.000 0.810 409 E CB -0.159 29.417 29.700 -0.205 0.000 0.742 409 E HN 0.517 nan 8.360 nan 0.000 0.466 410 R N 0.204 120.669 120.500 -0.058 0.000 2.075 410 R HA -0.012 4.307 4.340 -0.035 0.000 0.232 410 R C 2.324 178.628 176.300 0.006 0.000 1.126 410 R CA 1.140 57.224 56.100 -0.027 0.000 0.963 410 R CB -0.122 30.155 30.300 -0.038 0.000 0.858 410 R HN 0.098 nan 8.270 nan 0.000 0.435 411 R N 0.427 120.915 120.500 -0.020 0.000 2.073 411 R HA -0.082 4.237 4.340 -0.035 0.000 0.234 411 R C 1.981 178.363 176.300 0.136 0.000 1.134 411 R CA 1.489 57.565 56.100 -0.040 0.000 0.952 411 R CB -0.388 29.642 30.300 -0.450 0.000 0.850 411 R HN 0.216 nan 8.270 nan 0.000 0.433 412 N N 0.858 119.680 118.700 0.202 0.000 2.061 412 N HA -0.223 4.495 4.740 -0.035 0.000 0.193 412 N C 1.785 177.390 175.510 0.159 0.000 1.030 412 N CA 1.340 54.515 53.050 0.208 0.000 0.856 412 N CB -0.355 38.252 38.487 0.200 0.000 1.023 412 N HN 0.170 nan 8.380 nan 0.000 0.424 413 Q N 0.997 120.861 119.800 0.106 0.000 2.084 413 Q HA -0.090 4.229 4.340 -0.035 0.000 0.202 413 Q C 1.064 177.117 176.000 0.089 0.000 0.978 413 Q CA 1.447 57.297 55.803 0.079 0.000 0.844 413 Q CB -0.283 28.480 28.738 0.041 0.000 0.898 413 Q HN 0.248 nan 8.270 nan 0.000 0.426 414 D N -1.119 119.342 120.400 0.101 0.000 2.097 414 D HA -0.179 4.440 4.640 -0.035 0.000 0.195 414 D C 1.615 178.007 176.300 0.153 0.000 0.989 414 D CA 1.266 55.333 54.000 0.112 0.000 0.827 414 D CB -0.429 40.440 40.800 0.115 0.000 0.966 414 D HN 0.397 nan 8.370 nan 0.000 0.456 415 Y N 1.541 121.866 120.300 0.041 0.000 2.145 415 Y HA -0.275 4.254 4.550 -0.036 0.000 0.286 415 Y C 2.568 178.442 175.900 -0.043 0.000 1.145 415 Y CA 3.183 61.253 58.100 -0.050 0.000 1.148 415 Y CB -0.329 37.945 38.460 -0.309 0.000 0.981 415 Y HN -0.056 nan 8.280 nan 0.000 0.507 416 K N 0.285 120.754 120.400 0.114 0.000 2.044 416 K HA -0.217 4.082 4.320 -0.035 0.000 0.210 416 K C 1.680 178.255 176.600 -0.041 0.000 1.049 416 K CA 2.174 58.477 56.287 0.028 0.000 0.927 416 K CB -1.323 31.229 32.500 0.086 0.000 0.713 416 K HN 0.559 nan 8.250 nan 0.000 0.443 417 D N 0.138 120.536 120.400 -0.003 0.000 2.117 417 D HA -0.008 4.611 4.640 -0.035 0.000 0.198 417 D C 1.946 178.231 176.300 -0.025 0.000 0.982 417 D CA 1.054 55.049 54.000 -0.007 0.000 0.828 417 D CB -0.187 40.621 40.800 0.013 0.000 0.967 417 D HN 0.505 nan 8.370 nan 0.000 0.464 418 I N 0.584 121.146 120.570 -0.014 0.000 2.127 418 I HA -0.327 3.822 4.170 -0.035 0.000 0.241 418 I C 2.436 178.520 176.117 -0.055 0.000 1.075 418 I CA 0.852 62.145 61.300 -0.012 0.000 1.334 418 I CB -0.240 37.813 38.000 0.087 0.000 1.040 418 I HN 0.077 nan 8.210 nan 0.000 0.405 419 C N 0.352 119.578 119.300 -0.123 0.000 2.413 419 C HA -0.161 4.278 4.460 -0.035 0.000 0.276 419 C C 3.326 178.285 174.990 -0.053 0.000 1.248 419 C CA 1.541 60.492 59.018 -0.112 0.000 1.742 419 C CB -1.156 26.428 27.740 -0.260 0.000 2.017 419 C HN 0.685 nan 8.230 nan 0.000 0.481 420 S N 0.679 116.347 115.700 -0.052 0.000 2.377 420 S HA -0.039 4.410 4.470 -0.035 0.000 0.223 420 S C 1.890 176.467 174.600 -0.039 0.000 1.030 420 S CA 0.658 58.841 58.200 -0.029 0.000 0.970 420 S CB -0.413 62.776 63.200 -0.018 0.000 0.830 420 S HN 0.623 nan 8.310 nan 0.000 0.473 421 R N -0.062 120.407 120.500 -0.051 0.000 2.127 421 R HA 0.266 4.585 4.340 -0.035 0.000 0.217 421 R C 0.579 176.813 176.300 -0.110 0.000 1.074 421 R CA 0.321 56.383 56.100 -0.064 0.000 0.991 421 R CB -0.485 29.783 30.300 -0.053 0.000 0.895 421 R HN 0.445 nan 8.270 nan 0.000 0.450 422 M N 2.422 121.937 119.600 -0.141 0.000 2.364 422 M HA -0.019 4.440 4.480 -0.035 0.000 0.342 422 M C -0.825 175.286 176.300 -0.315 0.000 1.601 422 M CA 1.071 56.211 55.300 -0.267 0.000 1.156 422 M CB 0.393 32.837 32.600 -0.261 0.000 1.912 422 M HN -0.086 nan 8.290 nan 0.000 0.460 423 Q N 4.448 124.018 119.800 -0.384 0.000 2.304 423 Q HA 0.447 4.766 4.340 -0.035 0.000 0.270 423 Q C -1.644 174.133 176.000 -0.371 0.000 1.035 423 Q CA -0.467 55.171 55.803 -0.274 0.000 0.781 423 Q CB 1.738 30.406 28.738 -0.115 0.000 1.261 423 Q HN 0.660 nan 8.270 nan 0.000 0.444 424 F N 1.263 121.243 119.950 0.049 0.000 2.422 424 F HA 0.376 4.895 4.527 -0.013 0.000 0.333 424 F C 0.960 176.783 175.800 0.039 0.000 1.095 424 F CA -0.918 57.113 58.000 0.052 0.000 1.038 424 F CB 0.652 39.708 39.000 0.093 0.000 1.156 424 F HN 0.558 nan 8.300 nan 0.000 0.483 435 T N -2.163 112.524 114.554 0.221 0.000 2.881 435 T HA 0.565 4.894 4.350 -0.035 0.000 0.278 435 T C 1.383 176.343 174.700 0.434 0.000 0.982 435 T CA -0.741 61.505 62.100 0.244 0.000 0.989 435 T CB 1.619 70.573 68.868 0.143 0.000 1.058 435 T HN 0.486 nan 8.240 nan 0.000 0.529 436 I N 0.620 121.422 120.570 0.387 0.000 2.151 436 I HA -0.240 3.909 4.170 -0.035 0.000 0.243 436 I C 2.867 179.234 176.117 0.417 0.000 1.080 436 I CA 1.603 63.138 61.300 0.391 0.000 1.339 436 I CB -0.688 37.488 38.000 0.293 0.000 1.039 436 I HN 0.693 nan 8.210 nan 0.000 0.409 437 S N 0.403 116.285 115.700 0.303 0.000 2.419 437 S HA -0.172 4.277 4.470 -0.035 0.000 0.235 437 S C 1.266 175.973 174.600 0.179 0.000 1.019 437 S CA 0.954 59.286 58.200 0.220 0.000 0.982 437 S CB -0.495 62.797 63.200 0.153 0.000 0.789 437 S HN 0.369 nan 8.310 nan 0.000 0.490 438 N N 1.788 120.592 118.700 0.174 0.000 3.243 438 N HA 0.094 4.813 4.740 -0.035 0.000 0.310 438 N C -1.226 174.101 175.510 -0.305 0.000 1.313 438 N CA 0.178 53.207 53.050 -0.034 0.000 1.204 438 N CB -0.560 37.885 38.487 -0.069 0.000 1.483 438 N HN 0.378 nan 8.380 nan 0.000 0.553 439 H N -1.403 117.659 119.070 -0.015 0.000 2.954 439 H HA 0.209 4.740 4.556 -0.043 0.000 0.361 439 H C 0.339 175.626 175.328 -0.069 0.000 1.122 439 H CA -0.742 55.272 56.048 -0.057 0.000 1.217 439 H CB 1.406 31.126 29.762 -0.070 0.000 1.776 439 H HN 0.001 nan 8.280 nan 0.000 0.533 440 D N 1.221 121.625 120.400 0.006 0.000 2.116 440 D HA -0.092 4.527 4.640 -0.035 0.000 0.193 440 D C 0.282 176.557 176.300 -0.042 0.000 0.998 440 D CA 1.390 55.372 54.000 -0.031 0.000 0.836 440 D CB 0.336 41.105 40.800 -0.052 0.000 0.951 440 D HN 0.091 nan 8.370 nan 0.000 0.449 441 V N 0.950 120.828 119.914 -0.059 0.000 2.540 441 V HA 0.373 4.472 4.120 -0.035 0.000 0.302 441 V C -0.130 175.919 176.094 -0.074 0.000 1.035 441 V CA -0.658 61.577 62.300 -0.108 0.000 0.873 441 V CB 2.257 33.941 31.823 -0.232 0.000 0.992 441 V HN -0.085 nan 8.190 nan 0.000 0.428 442 I N 5.720 126.278 120.570 -0.021 0.000 2.418 442 I HA 0.475 4.624 4.170 -0.035 0.000 0.287 442 I C -0.697 175.521 176.117 0.168 0.000 1.008 442 I CA -0.366 60.983 61.300 0.081 0.000 1.104 442 I CB 1.716 39.843 38.000 0.212 0.000 1.264 442 I HN 0.302 nan 8.210 nan 0.000 0.438 443 L N 5.557 126.867 121.223 0.145 0.000 2.307 443 L HA 0.464 4.783 4.340 -0.035 0.000 0.284 443 L C -1.052 176.041 176.870 0.371 0.000 1.023 443 L CA -0.457 54.511 54.840 0.213 0.000 0.810 443 L CB 1.790 43.890 42.059 0.068 0.000 1.231 443 L HN 0.596 nan 8.230 nan 0.000 0.423 444 W N 6.222 127.716 121.300 0.324 0.000 2.538 444 W HA 0.597 5.234 4.660 -0.038 0.000 0.322 444 W C -1.551 175.132 176.519 0.273 0.000 1.028 444 W CA -0.876 56.659 57.345 0.317 0.000 1.228 444 W CB 1.834 31.528 29.460 0.390 0.000 1.356 444 W HN 0.330 nan 8.180 nan 0.000 0.452 445 L N 3.752 125.267 121.223 0.485 0.000 2.303 445 L HA 1.118 5.437 4.340 -0.035 0.000 0.256 445 L C 0.059 177.182 176.870 0.422 0.000 1.034 445 L CA -0.648 54.450 54.840 0.429 0.000 0.832 445 L CB 1.724 43.963 42.059 0.300 0.000 1.403 445 L HN 0.624 nan 8.230 nan 0.000 0.419 446 G N -0.222 108.783 108.800 0.343 0.000 2.357 446 G HA2 0.146 4.084 3.960 -0.035 0.000 0.289 446 G HA3 0.146 4.084 3.960 -0.035 0.000 0.289 446 G C -1.908 173.125 174.900 0.222 0.000 1.302 446 G CA -0.338 44.920 45.100 0.263 0.000 0.936 446 G HN 0.841 nan 8.290 nan 0.000 0.513 447 D N 1.118 121.600 120.400 0.137 0.000 2.522 447 D HA 0.335 4.954 4.640 -0.035 0.000 0.218 447 D C 1.840 178.297 176.300 0.262 0.000 1.149 447 D CA -0.388 53.673 54.000 0.103 0.000 0.981 447 D CB -0.030 40.655 40.800 -0.193 0.000 1.041 447 D HN 0.350 nan 8.370 nan 0.000 0.518 448 L N 1.826 123.232 121.223 0.305 0.000 2.376 448 L HA -0.027 4.292 4.340 -0.035 0.000 0.219 448 L C 1.108 178.086 176.870 0.181 0.000 1.133 448 L CA 0.041 55.086 54.840 0.342 0.000 0.816 448 L CB -0.348 41.991 42.059 0.467 0.000 0.933 448 L HN 0.391 nan 8.230 nan 0.000 0.449 449 N N -1.252 117.562 118.700 0.190 0.000 2.800 449 N HA -0.228 4.491 4.740 -0.035 0.000 0.250 449 N C -0.333 175.213 175.510 0.060 0.000 1.078 449 N CA 0.788 53.896 53.050 0.097 0.000 0.804 449 N CB -1.168 37.344 38.487 0.043 0.000 1.135 449 N HN 0.304 nan 8.380 nan 0.000 0.565 450 Y N 0.618 121.022 120.300 0.174 0.000 2.336 450 Y HA 0.339 4.868 4.550 -0.036 0.000 0.331 450 Y C 1.631 177.635 175.900 0.173 0.000 1.211 450 Y CA 0.229 58.424 58.100 0.158 0.000 1.346 450 Y CB 0.700 39.230 38.460 0.115 0.000 1.271 450 Y HN -0.131 nan 8.280 nan 0.000 0.538 451 R N 1.486 122.171 120.500 0.309 0.000 3.029 451 R HA 0.525 4.844 4.340 -0.035 0.000 0.239 451 R C -1.060 175.346 176.300 0.178 0.000 1.351 451 R CA -1.105 55.126 56.100 0.218 0.000 1.052 451 R CB 0.825 31.229 30.300 0.174 0.000 1.354 451 R HN 0.463 nan 8.270 nan 0.000 0.499 452 I N 1.833 122.469 120.570 0.109 0.000 2.385 452 I HA 0.246 4.395 4.170 -0.035 0.000 0.294 452 I C 0.956 177.110 176.117 0.061 0.000 0.988 452 I CA -0.365 60.983 61.300 0.080 0.000 1.265 452 I CB 0.863 38.868 38.000 0.008 0.000 1.388 452 I HN 0.563 nan 8.210 nan 0.000 0.480 453 E N 3.618 123.861 120.200 0.072 0.000 2.281 453 E HA 0.660 4.989 4.350 -0.035 0.000 0.257 453 E C 0.538 177.114 176.600 -0.039 0.000 0.971 453 E CA 0.071 56.502 56.400 0.051 0.000 0.839 453 E CB 1.301 31.059 29.700 0.096 0.000 1.238 453 E HN 0.567 nan 8.360 nan 0.000 0.412 454 E N 0.305 120.472 120.200 -0.055 0.000 4.179 454 E HA -0.270 4.059 4.350 -0.035 0.000 0.195 454 E C 0.592 177.063 176.600 -0.216 0.000 1.268 454 E CA 1.978 58.286 56.400 -0.153 0.000 2.263 454 E CB -2.216 27.322 29.700 -0.270 0.000 1.863 454 E HN 0.545 nan 8.360 nan 0.000 0.334 455 L N 1.938 122.965 121.223 -0.327 0.000 2.536 455 L HA 0.471 4.790 4.340 -0.035 0.000 0.294 455 L C 1.400 178.165 176.870 -0.175 0.000 1.257 455 L CA 0.857 55.527 54.840 -0.283 0.000 0.850 455 L CB -0.539 41.352 42.059 -0.281 0.000 1.105 455 L HN 0.927 nan 8.230 nan 0.000 0.517 456 D N 1.615 121.923 120.400 -0.154 0.000 2.384 456 D HA 0.314 4.933 4.640 -0.035 0.000 0.244 456 D C 0.943 177.162 176.300 -0.136 0.000 1.251 456 D CA -0.213 53.713 54.000 -0.123 0.000 0.961 456 D CB 0.930 41.667 40.800 -0.105 0.000 1.116 456 D HN 0.351 nan 8.370 nan 0.000 0.484 457 V N 0.799 120.638 119.914 -0.126 0.000 2.302 457 V HA 0.080 4.179 4.120 -0.035 0.000 0.243 457 V C 3.283 179.273 176.094 -0.173 0.000 1.036 457 V CA 2.605 64.812 62.300 -0.154 0.000 1.020 457 V CB -0.721 31.026 31.823 -0.127 0.000 0.657 457 V HN 0.890 nan 8.190 nan 0.000 0.453 458 E N 0.342 120.464 120.200 -0.130 0.000 2.110 458 E HA -0.295 4.034 4.350 -0.035 0.000 0.193 458 E C 2.197 178.722 176.600 -0.125 0.000 0.988 458 E CA 2.217 58.547 56.400 -0.117 0.000 0.804 458 E CB -0.826 28.827 29.700 -0.079 0.000 0.745 458 E HN 0.719 nan 8.360 nan 0.000 0.458 459 K N 0.292 120.618 120.400 -0.123 0.000 2.103 459 K HA 0.201 4.500 4.320 -0.035 0.000 0.204 459 K C 2.540 179.059 176.600 -0.134 0.000 1.052 459 K CA 1.118 57.337 56.287 -0.113 0.000 0.945 459 K CB -0.952 31.485 32.500 -0.105 0.000 0.722 459 K HN 0.340 nan 8.250 nan 0.000 0.443 460 V N 1.776 121.583 119.914 -0.178 0.000 2.407 460 V HA -0.276 3.823 4.120 -0.035 0.000 0.248 460 V C 2.411 178.354 176.094 -0.252 0.000 1.055 460 V CA 2.224 64.398 62.300 -0.211 0.000 1.049 460 V CB -0.383 31.282 31.823 -0.264 0.000 0.662 460 V HN 0.574 nan 8.190 nan 0.000 0.455 461 K N 0.557 120.773 120.400 -0.307 0.000 2.097 461 K HA -0.131 4.168 4.320 -0.035 0.000 0.205 461 K C 2.429 178.965 176.600 -0.107 0.000 1.050 461 K CA 1.690 57.789 56.287 -0.313 0.000 0.938 461 K CB -0.311 31.972 32.500 -0.362 0.000 0.718 461 K HN 0.523 nan 8.250 nan 0.000 0.442 462 K N 1.230 121.575 120.400 -0.091 0.000 2.365 462 K HA 0.015 4.314 4.320 -0.035 0.000 0.199 462 K C 1.837 178.404 176.600 -0.055 0.000 1.045 462 K CA 0.879 57.138 56.287 -0.048 0.000 0.962 462 K CB -0.664 31.807 32.500 -0.047 0.000 0.759 462 K HN 0.094 nan 8.250 nan 0.000 0.469 463 L N -0.180 120.996 121.223 -0.078 0.000 2.131 463 L HA 0.015 4.334 4.340 -0.035 0.000 0.206 463 L C 3.194 179.989 176.870 -0.125 0.000 1.087 463 L CA 1.091 55.875 54.840 -0.093 0.000 0.767 463 L CB -0.481 41.532 42.059 -0.076 0.000 0.917 463 L HN 0.379 nan 8.230 nan 0.000 0.441 464 I N -0.718 119.824 120.570 -0.048 0.000 2.286 464 I HA -0.224 3.925 4.170 -0.035 0.000 0.248 464 I C 2.517 178.680 176.117 0.076 0.000 1.115 464 I CA 2.142 63.494 61.300 0.086 0.000 1.392 464 I CB -1.001 37.144 38.000 0.240 0.000 1.065 464 I HN 0.232 nan 8.210 nan 0.000 0.418 465 E N 0.252 120.486 120.200 0.057 0.000 2.017 465 E HA -0.160 4.169 4.350 -0.035 0.000 0.193 465 E C 2.537 179.130 176.600 -0.012 0.000 0.997 465 E CA 1.646 58.078 56.400 0.053 0.000 0.804 465 E CB -0.997 28.731 29.700 0.047 0.000 0.757 465 E HN 1.058 nan 8.360 nan 0.000 0.448 466 E N -0.114 120.052 120.200 -0.056 0.000 2.516 466 E HA -0.041 4.288 4.350 -0.035 0.000 0.199 466 E C 1.099 177.599 176.600 -0.166 0.000 1.069 466 E CA 0.975 57.326 56.400 -0.082 0.000 0.876 466 E CB -0.810 28.849 29.700 -0.068 0.000 0.843 466 E HN 0.199 nan 8.360 nan 0.000 0.530 467 K N 0.352 120.573 120.400 -0.298 0.000 3.192 467 K HA -0.123 4.176 4.320 -0.035 0.000 0.278 467 K C -0.063 176.074 176.600 -0.772 0.000 1.164 467 K CA 0.829 56.722 56.287 -0.657 0.000 0.816 467 K CB -2.552 29.765 32.500 -0.305 0.000 1.256 467 K HN 0.749 nan 8.250 nan 0.000 0.497 468 D N -0.185 119.910 120.400 -0.508 0.000 2.522 468 D HA 0.275 4.894 4.640 -0.035 0.000 0.218 468 D C 0.573 176.779 176.300 -0.157 0.000 1.149 468 D CA -0.470 53.376 54.000 -0.257 0.000 0.981 468 D CB -0.265 40.470 40.800 -0.108 0.000 1.041 468 D HN 0.230 nan 8.370 nan 0.000 0.518 469 F N 1.215 121.250 119.950 0.141 0.000 2.512 469 F HA -0.011 4.495 4.527 -0.034 0.000 0.296 469 F C 2.815 178.758 175.800 0.238 0.000 1.110 469 F CA 0.655 58.805 58.000 0.251 0.000 1.446 469 F CB -0.897 38.263 39.000 0.266 0.000 1.092 469 F HN 0.383 nan 8.300 nan 0.000 0.554 470 Q N 0.464 120.427 119.800 0.271 0.000 2.167 470 Q HA -0.076 4.243 4.340 -0.035 0.000 0.202 470 Q C 2.378 178.507 176.000 0.215 0.000 0.970 470 Q CA 2.472 58.395 55.803 0.200 0.000 0.855 470 Q CB -1.358 27.448 28.738 0.113 0.000 0.911 470 Q HN 0.485 nan 8.270 nan 0.000 0.438 471 M N -0.633 119.077 119.600 0.183 0.000 2.476 471 M HA 0.396 4.855 4.480 -0.035 0.000 0.262 471 M C 2.491 178.929 176.300 0.230 0.000 1.111 471 M CA 1.474 56.870 55.300 0.160 0.000 1.127 471 M CB -0.879 31.787 32.600 0.110 0.000 1.376 471 M HN 0.624 nan 8.290 nan 0.000 0.465 472 L N -1.118 120.283 121.223 0.297 0.000 2.131 472 L HA -0.044 4.275 4.340 -0.035 0.000 0.206 472 L C 2.561 179.697 176.870 0.443 0.000 1.087 472 L CA 2.115 57.154 54.840 0.331 0.000 0.767 472 L CB -1.213 41.018 42.059 0.287 0.000 0.917 472 L HN 0.803 nan 8.230 nan 0.000 0.441 473 Y N 0.750 121.277 120.300 0.379 0.000 2.333 473 Y HA -0.079 4.449 4.550 -0.036 0.000 0.290 473 Y C 2.378 178.333 175.900 0.091 0.000 1.144 473 Y CA 1.147 59.407 58.100 0.267 0.000 1.228 473 Y CB -0.632 37.872 38.460 0.074 0.000 0.985 473 Y HN 0.305 nan 8.280 nan 0.000 0.542 474 A N -0.482 122.333 122.820 -0.007 0.000 1.917 474 A HA -0.254 4.045 4.320 -0.035 0.000 0.219 474 A C 1.381 178.761 177.584 -0.340 0.000 1.182 474 A CA 1.881 53.766 52.037 -0.254 0.000 0.633 474 A CB -1.301 17.527 19.000 -0.286 0.000 0.819 474 A HN 0.569 nan 8.150 nan 0.000 0.448 475 Y N -0.193 120.084 120.300 -0.038 0.000 2.645 475 Y HA 0.288 4.817 4.550 -0.035 0.000 0.307 475 Y C 0.090 175.974 175.900 -0.026 0.000 1.151 475 Y CA -0.763 57.313 58.100 -0.039 0.000 1.291 475 Y CB -0.191 38.263 38.460 -0.011 0.000 1.135 475 Y HN 0.376 nan 8.280 nan 0.000 0.523 476 D N -0.447 119.977 120.400 0.041 0.000 2.274 476 D HA 0.109 4.728 4.640 -0.035 0.000 0.239 476 D C 0.946 177.219 176.300 -0.045 0.000 1.104 476 D CA -0.080 53.970 54.000 0.083 0.000 0.840 476 D CB 1.107 42.032 40.800 0.207 0.000 1.100 476 D HN 0.154 nan 8.370 nan 0.000 0.477 477 Q N 1.954 121.771 119.800 0.029 0.000 2.173 477 Q HA -0.184 4.135 4.340 -0.035 0.000 0.208 477 Q C 1.571 177.414 176.000 -0.261 0.000 0.989 477 Q CA 1.067 56.842 55.803 -0.048 0.000 0.872 477 Q CB -0.045 28.813 28.738 0.201 0.000 0.909 477 Q HN 0.585 nan 8.270 nan 0.000 0.420 478 L N 1.053 122.087 121.223 -0.315 0.000 2.093 478 L HA -0.160 4.158 4.340 -0.035 0.000 0.208 478 L C 2.362 178.964 176.870 -0.447 0.000 1.085 478 L CA 2.518 56.985 54.840 -0.621 0.000 0.755 478 L CB -0.748 41.034 42.059 -0.462 0.000 0.904 478 L HN 0.065 nan 8.230 nan 0.000 0.435 479 K N -0.325 119.844 120.400 -0.385 0.000 2.288 479 K HA 0.002 4.301 4.320 -0.035 0.000 0.201 479 K C 1.864 178.237 176.600 -0.378 0.000 1.048 479 K CA 1.815 57.821 56.287 -0.468 0.000 0.956 479 K CB -1.005 30.887 32.500 -1.014 0.000 0.746 479 K HN 0.574 nan 8.250 nan 0.000 0.461 480 I N 0.133 120.497 120.570 -0.344 0.000 2.480 480 I HA -0.167 3.982 4.170 -0.035 0.000 0.251 480 I C 2.466 178.426 176.117 -0.261 0.000 1.124 480 I CA 0.501 61.631 61.300 -0.284 0.000 1.444 480 I CB 0.031 37.866 38.000 -0.276 0.000 1.098 480 I HN 0.255 nan 8.210 nan 0.000 0.428 481 Q N 0.614 120.229 119.800 -0.309 0.000 2.119 481 Q HA -0.079 4.240 4.340 -0.035 0.000 0.201 481 Q C 2.519 178.394 176.000 -0.208 0.000 0.972 481 Q CA 1.216 56.865 55.803 -0.256 0.000 0.847 481 Q CB -0.533 28.027 28.738 -0.297 0.000 0.903 481 Q HN 0.358 nan 8.270 nan 0.000 0.433 482 V N 1.336 121.105 119.914 -0.242 0.000 2.261 482 V HA -0.265 3.834 4.120 -0.035 0.000 0.246 482 V C 2.389 178.403 176.094 -0.134 0.000 1.047 482 V CA 1.880 64.073 62.300 -0.178 0.000 1.015 482 V CB -1.209 30.496 31.823 -0.196 0.000 0.642 482 V HN 0.334 nan 8.190 nan 0.000 0.446 483 A N -0.016 122.713 122.820 -0.151 0.000 1.986 483 A HA -0.147 4.152 4.320 -0.035 0.000 0.220 483 A C 2.168 179.695 177.584 -0.095 0.000 1.171 483 A CA 2.085 54.050 52.037 -0.120 0.000 0.640 483 A CB -0.659 18.256 19.000 -0.141 0.000 0.811 483 A HN 0.660 nan 8.150 nan 0.000 0.451 484 A N -2.244 120.515 122.820 -0.102 0.000 2.259 484 A HA 0.426 4.725 4.320 -0.035 0.000 0.208 484 A C 1.555 179.109 177.584 -0.050 0.000 1.201 484 A CA 1.721 53.716 52.037 -0.070 0.000 0.824 484 A CB -1.071 17.887 19.000 -0.069 0.000 0.838 484 A HN 1.695 nan 8.150 nan 0.000 0.485 485 K N -1.200 119.166 120.400 -0.058 0.000 3.193 485 K HA -0.289 4.010 4.320 -0.035 0.000 0.294 485 K C 1.208 177.788 176.600 -0.034 0.000 1.185 485 K CA 2.813 59.077 56.287 -0.039 0.000 0.866 485 K CB -3.241 29.247 32.500 -0.020 0.000 1.227 485 K HN 1.495 nan 8.250 nan 0.000 0.467 486 T N -3.537 110.989 114.554 -0.048 0.000 2.978 486 T HA 0.377 4.706 4.350 -0.035 0.000 0.262 486 T C 1.089 175.749 174.700 -0.067 0.000 1.063 486 T CA 1.338 63.423 62.100 -0.023 0.000 1.140 486 T CB -0.284 68.591 68.868 0.012 0.000 0.886 486 T HN 1.823 nan 8.240 nan 0.000 0.470 487 V N -3.878 115.931 119.914 -0.174 0.000 3.147 487 V HA 0.693 4.792 4.120 -0.035 0.000 0.306 487 V C -0.401 175.410 176.094 -0.472 0.000 1.209 487 V CA -1.712 60.295 62.300 -0.489 0.000 1.023 487 V CB 0.938 32.382 31.823 -0.632 0.000 1.059 487 V HN 0.191 nan 8.190 nan 0.000 0.435 488 F N -0.615 118.745 119.950 -0.984 0.000 3.091 488 F HA -0.165 4.339 4.527 -0.038 0.000 0.288 488 F C 0.881 176.663 175.800 -0.030 0.000 0.907 488 F CA 1.169 58.781 58.000 -0.647 0.000 1.028 488 F CB -1.474 37.040 39.000 -0.811 0.000 1.022 488 F HN 0.803 nan 8.300 nan 0.000 0.665 489 E N 0.557 120.850 120.200 0.154 0.000 2.480 489 E HA 0.282 4.610 4.350 -0.035 0.000 0.258 489 E C 1.425 178.168 176.600 0.238 0.000 0.984 489 E CA 0.754 57.247 56.400 0.155 0.000 0.930 489 E CB 0.299 30.060 29.700 0.100 0.000 0.936 489 E HN 0.578 nan 8.360 nan 0.000 0.466 490 G N 2.999 111.865 108.800 0.110 0.000 2.205 490 G HA2 -0.316 3.623 3.960 -0.035 0.000 0.261 490 G HA3 -0.316 3.623 3.960 -0.035 0.000 0.261 490 G C 0.025 174.862 174.900 -0.105 0.000 0.980 490 G CA -0.172 44.920 45.100 -0.012 0.000 0.632 490 G HN 0.463 nan 8.290 nan 0.000 0.533 491 F N 1.113 121.011 119.950 -0.086 0.000 2.378 491 F HA 0.613 5.122 4.527 -0.029 0.000 0.319 491 F C 1.019 176.579 175.800 -0.401 0.000 1.155 491 F CA 0.260 58.144 58.000 -0.192 0.000 1.157 491 F CB 1.487 40.451 39.000 -0.059 0.000 1.252 491 F HN -0.047 nan 8.300 nan 0.000 0.550 492 T N 0.896 115.093 114.554 -0.594 0.000 2.861 492 T HA 0.275 4.604 4.350 -0.035 0.000 0.287 492 T C -0.944 173.055 174.700 -1.169 0.000 1.003 492 T CA -0.802 60.756 62.100 -0.903 0.000 0.977 492 T CB 1.655 69.809 68.868 -1.190 0.000 0.996 492 T HN 0.534 nan 8.240 nan 0.000 0.448 493 E N 1.308 121.120 120.200 -0.646 0.000 2.212 493 E HA 0.645 4.974 4.350 -0.035 0.000 0.270 493 E C 0.344 176.808 176.600 -0.228 0.000 0.956 493 E CA -0.821 55.333 56.400 -0.410 0.000 0.825 493 E CB 1.247 30.805 29.700 -0.236 0.000 1.167 493 E HN 0.735 nan 8.360 nan 0.000 0.400 494 G N 1.382 110.143 108.800 -0.064 0.000 2.616 494 G HA2 0.038 3.977 3.960 -0.035 0.000 0.268 494 G HA3 0.038 3.977 3.960 -0.035 0.000 0.268 494 G C -0.424 174.473 174.900 -0.006 0.000 1.213 494 G CA -0.389 44.750 45.100 0.064 0.000 0.926 494 G HN 0.636 nan 8.290 nan 0.000 0.523 495 E N -0.640 119.538 120.200 -0.037 0.000 2.384 495 E HA 0.046 4.375 4.350 -0.035 0.000 0.266 495 E C -0.126 176.293 176.600 -0.302 0.000 1.012 495 E CA -0.221 56.043 56.400 -0.227 0.000 0.901 495 E CB 0.354 29.968 29.700 -0.143 0.000 0.967 495 E HN 0.215 nan 8.360 nan 0.000 0.435 496 L N 5.294 126.094 121.223 -0.704 0.000 2.395 496 L HA 0.055 4.374 4.340 -0.035 0.000 0.268 496 L C 1.662 178.041 176.870 -0.818 0.000 1.223 496 L CA -0.103 54.040 54.840 -1.161 0.000 1.093 496 L CB 0.021 40.942 42.059 -1.897 0.000 1.349 496 L HN 0.673 nan 8.230 nan 0.000 0.427 497 T N -1.504 112.726 114.554 -0.540 0.000 2.995 497 T HA -0.035 4.293 4.350 -0.035 0.000 0.269 497 T C 0.545 175.063 174.700 -0.304 0.000 1.091 497 T CA 0.141 62.116 62.100 -0.209 0.000 1.128 497 T CB -0.327 68.526 68.868 -0.025 0.000 0.891 497 T HN 0.237 nan 8.240 nan 0.000 0.492 498 F N 2.326 122.036 119.950 -0.399 0.000 2.399 498 F HA 0.632 5.138 4.527 -0.036 0.000 0.328 498 F C 0.338 175.865 175.800 -0.456 0.000 1.084 498 F CA -1.906 55.885 58.000 -0.349 0.000 1.053 498 F CB 0.677 39.539 39.000 -0.228 0.000 1.209 498 F HN 0.163 nan 8.300 nan 0.000 0.502 499 Q N 1.598 121.364 119.800 -0.056 0.000 2.417 499 Q HA 0.445 4.764 4.340 -0.035 0.000 0.241 499 Q C -2.713 173.483 176.000 0.325 0.000 1.008 499 Q CA -1.798 54.030 55.803 0.042 0.000 0.901 499 Q CB 0.139 29.133 28.738 0.426 0.000 1.259 499 Q HN 0.411 nan 8.270 nan 0.000 0.489 500 P HA -0.096 nan 4.420 nan 0.000 0.266 500 P C -0.119 177.420 177.300 0.399 0.000 1.186 500 P CA 0.551 63.583 63.100 -0.114 0.000 0.767 500 P CB 0.480 31.999 31.700 -0.302 0.000 0.820 501 T N -0.781 114.056 114.554 0.472 0.000 3.176 501 T HA 0.293 4.622 4.350 -0.035 0.000 0.263 501 T C -0.447 174.622 174.700 0.616 0.000 1.021 501 T CA -0.214 62.237 62.100 0.585 0.000 0.905 501 T CB -0.637 68.519 68.868 0.480 0.000 1.057 501 T HN 0.395 nan 8.240 nan 0.000 0.558 502 Y N 0.357 120.796 120.300 0.231 0.000 2.521 502 Y HA 0.486 5.015 4.550 -0.034 0.000 0.326 502 Y C -1.695 174.180 175.900 -0.041 0.000 1.176 502 Y CA -1.566 56.520 58.100 -0.022 0.000 1.079 502 Y CB 1.455 39.807 38.460 -0.181 0.000 1.341 502 Y HN 0.086 nan 8.280 nan 0.000 0.456 503 K N 4.434 124.480 120.400 -0.591 0.000 2.182 503 K HA 0.549 4.848 4.320 -0.035 0.000 0.262 503 K C -1.981 174.359 176.600 -0.434 0.000 0.957 503 K CA -0.460 55.255 56.287 -0.953 0.000 0.842 503 K CB 0.956 32.620 32.500 -1.394 0.000 1.099 503 K HN 0.664 nan 8.250 nan 0.000 0.438 504 Y N 1.303 121.506 120.300 -0.161 0.000 2.487 504 Y HA 0.201 4.730 4.550 -0.036 0.000 0.337 504 Y C -0.041 175.811 175.900 -0.079 0.000 1.076 504 Y CA -0.648 57.382 58.100 -0.116 0.000 1.115 504 Y CB 1.380 39.766 38.460 -0.125 0.000 1.235 504 Y HN 0.634 nan 8.280 nan 0.000 0.468 505 D N 1.001 121.458 120.400 0.094 0.000 2.414 505 D HA 0.090 4.709 4.640 -0.035 0.000 0.242 505 D C -0.329 176.015 176.300 0.072 0.000 1.129 505 D CA 0.184 54.219 54.000 0.059 0.000 0.885 505 D CB 0.673 41.491 40.800 0.031 0.000 1.198 505 D HN 0.422 nan 8.370 nan 0.000 0.437 506 T N 0.537 115.128 114.554 0.061 0.000 2.870 506 T HA 0.452 4.781 4.350 -0.035 0.000 0.300 506 T C 1.325 176.049 174.700 0.039 0.000 0.989 506 T CA -0.006 62.131 62.100 0.063 0.000 1.139 506 T CB 1.023 69.931 68.868 0.067 0.000 0.920 506 T HN 0.586 nan 8.240 nan 0.000 0.537 507 G N 2.076 110.895 108.800 0.032 0.000 2.137 507 G HA2 -0.129 3.810 3.960 -0.035 0.000 0.237 507 G HA3 -0.129 3.810 3.960 -0.035 0.000 0.237 507 G C 0.190 175.086 174.900 -0.006 0.000 1.002 507 G CA 0.188 45.297 45.100 0.015 0.000 0.702 507 G HN 1.503 nan 8.290 nan 0.000 0.515 508 S N -2.134 113.553 115.700 -0.023 0.000 2.661 508 S HA 0.638 5.087 4.470 -0.035 0.000 0.268 508 S C -0.824 173.717 174.600 -0.098 0.000 1.162 508 S CA -0.172 58.000 58.200 -0.046 0.000 0.817 508 S CB 1.592 64.779 63.200 -0.022 0.000 1.141 508 S HN -0.065 nan 8.310 nan 0.000 0.477 509 D N 0.880 121.214 120.400 -0.108 0.000 2.525 509 D HA 0.336 4.955 4.640 -0.035 0.000 0.229 509 D C -0.771 175.448 176.300 -0.135 0.000 1.202 509 D CA -0.052 53.857 54.000 -0.151 0.000 0.828 509 D CB 0.053 40.753 40.800 -0.166 0.000 1.008 509 D HN 0.390 nan 8.370 nan 0.000 0.493 510 D N -0.273 120.067 120.400 -0.101 0.000 2.387 510 D HA 0.252 4.871 4.640 -0.035 0.000 0.255 510 D C 0.221 176.360 176.300 -0.269 0.000 1.081 510 D CA -0.274 53.600 54.000 -0.209 0.000 0.994 510 D CB 1.203 41.966 40.800 -0.062 0.000 1.127 510 D HN -0.014 nan 8.370 nan 0.000 0.513 511 W N 0.077 121.338 121.300 -0.066 0.000 2.436 511 W HA 0.316 4.954 4.660 -0.036 0.000 0.347 511 W C 0.574 176.995 176.519 -0.163 0.000 1.136 511 W CA -0.457 56.766 57.345 -0.203 0.000 1.286 511 W CB 1.005 30.339 29.460 -0.210 0.000 1.253 511 W HN 0.142 nan 8.180 nan 0.000 0.617 520 P HA 0.653 nan 4.420 nan 0.000 0.271 520 P C 0.023 177.222 177.300 -0.170 0.000 1.233 520 P CA 0.219 63.120 63.100 -0.331 0.000 0.789 520 P CB 0.973 32.243 31.700 -0.716 0.000 0.951 521 A N 0.186 122.958 122.820 -0.080 0.000 2.599 521 A HA 0.407 4.706 4.320 -0.035 0.000 0.294 521 A C -1.766 175.878 177.584 0.100 0.000 1.055 521 A CA -0.719 51.336 52.037 0.030 0.000 0.683 521 A CB 0.702 19.823 19.000 0.201 0.000 1.278 521 A HN 0.448 nan 8.150 nan 0.000 0.412 522 W N 2.552 123.980 121.300 0.214 0.000 2.072 522 W HA 0.303 4.943 4.660 -0.033 0.000 0.413 522 W C 0.587 177.262 176.519 0.260 0.000 0.865 522 W CA -0.798 56.690 57.345 0.237 0.000 1.579 522 W CB 0.711 30.268 29.460 0.162 0.000 1.720 522 W HN 0.786 nan 8.180 nan 0.000 0.301 523 C N 0.178 119.751 119.300 0.455 0.000 2.450 523 C HA -0.080 4.358 4.460 -0.035 0.000 0.279 523 C C 0.832 176.034 174.990 0.353 0.000 1.335 523 C CA 0.858 60.092 59.018 0.361 0.000 1.749 523 C CB -0.471 27.440 27.740 0.285 0.000 1.963 523 C HN 0.339 nan 8.230 nan 0.000 0.501 524 D N 1.716 122.353 120.400 0.395 0.000 2.349 524 D HA 0.340 4.959 4.640 -0.035 0.000 0.232 524 D C -0.171 176.348 176.300 0.365 0.000 1.071 524 D CA 0.117 54.311 54.000 0.322 0.000 0.832 524 D CB 0.926 41.893 40.800 0.279 0.000 1.086 524 D HN 0.344 nan 8.370 nan 0.000 0.504 525 R N 1.873 122.578 120.500 0.341 0.000 2.771 525 R HA 0.619 4.938 4.340 -0.035 0.000 0.274 525 R C -0.423 176.101 176.300 0.372 0.000 0.987 525 R CA -0.792 55.531 56.100 0.371 0.000 0.908 525 R CB 1.932 32.367 30.300 0.225 0.000 1.213 525 R HN 0.394 nan 8.270 nan 0.000 0.468 526 I N 3.009 123.828 120.570 0.414 0.000 2.466 526 I HA 0.428 4.577 4.170 -0.035 0.000 0.289 526 I C -0.684 175.582 176.117 0.249 0.000 1.026 526 I CA -0.813 60.698 61.300 0.352 0.000 1.078 526 I CB 1.591 39.823 38.000 0.386 0.000 1.249 526 I HN 0.214 nan 8.210 nan 0.000 0.429 527 L N 5.237 126.640 121.223 0.299 0.000 2.257 527 L HA 0.716 5.035 4.340 -0.035 0.000 0.257 527 L C -1.104 176.109 176.870 0.571 0.000 1.033 527 L CA -0.360 54.627 54.840 0.245 0.000 0.835 527 L CB 1.694 43.692 42.059 -0.101 0.000 1.398 527 L HN 0.728 nan 8.230 nan 0.000 0.429 528 W N -0.235 121.245 121.300 0.299 0.000 3.066 528 W HA 0.770 5.404 4.660 -0.042 0.000 0.330 528 W C -1.775 174.753 176.519 0.014 0.000 1.253 528 W CA -1.137 56.312 57.345 0.173 0.000 1.187 528 W CB 1.092 30.452 29.460 -0.168 0.000 1.434 528 W HN 0.544 nan 8.180 nan 0.000 0.572 529 K N 1.912 122.275 120.400 -0.062 0.000 2.543 529 K HA 0.844 5.143 4.320 -0.035 0.000 0.255 529 K C -0.596 175.950 176.600 -0.090 0.000 0.934 529 K CA -0.565 55.566 56.287 -0.261 0.000 0.810 529 K CB 1.853 33.913 32.500 -0.733 0.000 1.315 529 K HN 1.756 nan 8.250 nan 0.000 0.433 530 G N -0.211 108.575 108.800 -0.024 0.000 2.352 530 G HA2 0.369 4.308 3.960 -0.035 0.000 0.305 530 G HA3 0.369 4.308 3.960 -0.035 0.000 0.305 530 G C -1.639 173.269 174.900 0.015 0.000 1.537 530 G CA -0.476 44.612 45.100 -0.021 0.000 0.959 530 G HN 0.718 nan 8.290 nan 0.000 0.668 531 K N -0.584 119.810 120.400 -0.010 0.000 2.118 531 K HA 0.766 5.065 4.320 -0.035 0.000 0.264 531 K C 0.987 177.580 176.600 -0.012 0.000 1.000 531 K CA 0.373 56.660 56.287 -0.000 0.000 0.929 531 K CB -0.029 32.465 32.500 -0.010 0.000 1.021 531 K HN 1.822 nan 8.250 nan 0.000 0.463 532 N N -1.415 117.284 118.700 -0.001 0.000 2.901 532 N HA -0.143 4.576 4.740 -0.035 0.000 0.248 532 N C -0.692 174.800 175.510 -0.030 0.000 1.044 532 N CA 0.801 53.845 53.050 -0.011 0.000 0.847 532 N CB -1.503 36.974 38.487 -0.018 0.000 1.127 532 N HN 0.683 nan 8.380 nan 0.000 0.562 533 I N 1.146 121.695 120.570 -0.034 0.000 2.315 533 I HA 0.227 4.376 4.170 -0.035 0.000 0.291 533 I C 0.053 176.132 176.117 -0.064 0.000 1.006 533 I CA -0.064 61.164 61.300 -0.120 0.000 1.265 533 I CB 1.244 39.095 38.000 -0.247 0.000 1.387 533 I HN -0.048 nan 8.210 nan 0.000 0.475 534 T N 5.588 120.111 114.554 -0.052 0.000 2.815 534 T HA 0.229 4.558 4.350 -0.035 0.000 0.289 534 T C -0.388 174.263 174.700 -0.083 0.000 1.000 534 T CA -0.558 61.520 62.100 -0.036 0.000 0.958 534 T CB 1.342 70.203 68.868 -0.012 0.000 0.944 534 T HN 0.521 nan 8.240 nan 0.000 0.442 535 Q N 3.352 123.028 119.800 -0.207 0.000 2.295 535 Q HA 0.322 4.641 4.340 -0.035 0.000 0.259 535 Q C 0.315 176.131 176.000 -0.306 0.000 0.976 535 Q CA -0.283 55.232 55.803 -0.480 0.000 0.923 535 Q CB 0.484 28.865 28.738 -0.594 0.000 1.185 535 Q HN 0.701 nan 8.270 nan 0.000 0.410 536 L N 2.202 123.219 121.223 -0.342 0.000 2.477 536 L HA 0.164 4.483 4.340 -0.035 0.000 0.220 536 L C 0.243 177.021 176.870 -0.153 0.000 1.106 536 L CA 0.156 54.889 54.840 -0.179 0.000 0.851 536 L CB 0.293 42.276 42.059 -0.127 0.000 0.994 536 L HN 0.701 nan 8.230 nan 0.000 0.462 537 S N -2.274 113.289 115.700 -0.227 0.000 2.595 537 S HA 0.466 4.914 4.470 -0.035 0.000 0.270 537 S C -1.632 172.937 174.600 -0.051 0.000 1.145 537 S CA -0.678 57.462 58.200 -0.100 0.000 0.825 537 S CB 2.095 65.256 63.200 -0.066 0.000 1.107 537 S HN 0.004 nan 8.310 nan 0.000 0.461 538 Y N 1.167 121.414 120.300 -0.089 0.000 2.278 538 Y HA 0.531 5.062 4.550 -0.032 0.000 0.328 538 Y C -1.590 174.374 175.900 0.107 0.000 1.166 538 Y CA -0.432 57.671 58.100 0.005 0.000 1.211 538 Y CB 1.083 39.589 38.460 0.077 0.000 1.167 538 Y HN 0.946 nan 8.280 nan 0.000 0.434 539 Q N 2.182 121.890 119.800 -0.153 0.000 2.451 539 Q HA 0.788 5.106 4.340 -0.035 0.000 0.281 539 Q C -0.771 174.631 176.000 -0.997 0.000 1.099 539 Q CA -1.128 54.406 55.803 -0.449 0.000 0.806 539 Q CB 2.438 30.974 28.738 -0.336 0.000 1.419 539 Q HN 0.592 nan 8.270 nan 0.000 0.427 540 S N -0.137 114.881 115.700 -1.137 0.000 2.704 540 S HA 0.519 4.968 4.470 -0.035 0.000 0.305 540 S C -0.798 173.414 174.600 -0.647 0.000 1.107 540 S CA -0.735 56.969 58.200 -0.826 0.000 0.993 540 S CB 0.850 63.643 63.200 -0.679 0.000 1.110 540 S HN 0.651 nan 8.310 nan 0.000 0.534 541 H N 2.329 121.239 119.070 -0.268 0.000 2.645 541 H HA 0.287 4.821 4.556 -0.036 0.000 0.257 541 H C 0.489 175.700 175.328 -0.195 0.000 1.269 541 H CA -0.619 55.322 56.048 -0.179 0.000 1.409 541 H CB 0.802 30.477 29.762 -0.145 0.000 1.434 541 H HN 0.545 nan 8.280 nan 0.000 0.505 542 M N 0.876 120.413 119.600 -0.105 0.000 2.108 542 M HA -0.143 4.316 4.480 -0.035 0.000 0.261 542 M C 2.471 178.692 176.300 -0.132 0.000 1.066 542 M CA 1.217 56.424 55.300 -0.155 0.000 1.107 542 M CB -0.816 31.716 32.600 -0.114 0.000 1.356 542 M HN 0.596 nan 8.290 nan 0.000 0.406 543 A N 0.471 123.258 122.820 -0.055 0.000 1.958 543 A HA -0.114 4.184 4.320 -0.035 0.000 0.221 543 A C 1.393 178.959 177.584 -0.030 0.000 1.178 543 A CA 0.968 52.987 52.037 -0.029 0.000 0.642 543 A CB -0.889 18.119 19.000 0.014 0.000 0.816 543 A HN 0.456 nan 8.150 nan 0.000 0.453 544 L N -0.074 121.129 121.223 -0.032 0.000 2.315 544 L HA 0.173 4.492 4.340 -0.035 0.000 0.283 544 L C 0.438 177.309 176.870 0.002 0.000 1.089 544 L CA -0.071 54.771 54.840 0.003 0.000 0.833 544 L CB 0.872 42.926 42.059 -0.009 0.000 1.170 544 L HN 0.238 nan 8.230 nan 0.000 0.442 545 K N 0.957 121.375 120.400 0.030 0.000 2.478 545 K HA 0.131 4.430 4.320 -0.035 0.000 0.205 545 K C 1.299 177.947 176.600 0.081 0.000 1.033 545 K CA -0.134 56.161 56.287 0.014 0.000 1.091 545 K CB 0.707 33.194 32.500 -0.022 0.000 0.844 545 K HN 0.453 nan 8.250 nan 0.000 0.507 546 T N 0.191 114.837 114.554 0.153 0.000 2.867 546 T HA -0.072 4.257 4.350 -0.035 0.000 0.268 546 T C 0.975 175.770 174.700 0.158 0.000 1.057 546 T CA 1.085 63.284 62.100 0.165 0.000 1.136 546 T CB 0.098 69.108 68.868 0.235 0.000 0.874 546 T HN 0.201 nan 8.240 nan 0.000 0.466 547 S N 0.452 116.266 115.700 0.190 0.000 2.739 547 S HA 0.281 4.729 4.470 -0.035 0.000 0.306 547 S C 0.345 175.066 174.600 0.202 0.000 1.115 547 S CA -0.616 57.687 58.200 0.172 0.000 0.985 547 S CB 1.304 64.578 63.200 0.123 0.000 1.133 547 S HN 0.368 nan 8.310 nan 0.000 0.541 548 D N -0.241 120.304 120.400 0.241 0.000 2.340 548 D HA 0.051 4.670 4.640 -0.035 0.000 0.220 548 D C 0.249 176.748 176.300 0.332 0.000 1.039 548 D CA 0.639 54.789 54.000 0.250 0.000 0.866 548 D CB -0.323 40.595 40.800 0.196 0.000 0.913 548 D HN 0.485 nan 8.370 nan 0.000 0.523 549 H N 0.243 119.529 119.070 0.359 0.000 2.533 549 H HA 0.362 4.898 4.556 -0.034 0.000 0.343 549 H C 0.157 175.648 175.328 0.270 0.000 1.160 549 H CA -0.692 55.591 56.048 0.391 0.000 1.218 549 H CB 1.523 31.463 29.762 0.297 0.000 1.566 549 H HN -0.172 nan 8.280 nan 0.000 0.522 550 K N 2.818 123.386 120.400 0.279 0.000 2.130 550 K HA 0.299 4.598 4.320 -0.035 0.000 0.268 550 K C -2.457 174.054 176.600 -0.147 0.000 0.983 550 K CA -2.093 54.182 56.287 -0.019 0.000 0.893 550 K CB 1.279 33.711 32.500 -0.113 0.000 1.066 550 K HN 0.414 nan 8.250 nan 0.000 0.450 551 P HA 0.219 nan 4.420 nan 0.000 0.277 551 P C -0.514 176.514 177.300 -0.453 0.000 1.240 551 P CA -0.492 62.016 63.100 -0.987 0.000 0.798 551 P CB 0.841 31.103 31.700 -2.396 0.000 0.979 552 V N 1.697 121.479 119.914 -0.221 0.000 2.680 552 V HA 0.593 4.692 4.120 -0.035 0.000 0.309 552 V C 0.252 176.519 176.094 0.288 0.000 1.052 552 V CA -0.320 61.964 62.300 -0.027 0.000 0.908 552 V CB 1.859 33.656 31.823 -0.044 0.000 1.001 552 V HN 0.832 nan 8.190 nan 0.000 0.431 553 S N 2.249 118.097 115.700 0.246 0.000 2.595 553 S HA 0.875 5.324 4.470 -0.035 0.000 0.281 553 S C -0.804 173.776 174.600 -0.033 0.000 1.117 553 S CA -0.686 57.565 58.200 0.086 0.000 0.873 553 S CB 2.110 65.416 63.200 0.178 0.000 1.108 553 S HN 0.842 nan 8.310 nan 0.000 0.477 554 S N 0.687 116.214 115.700 -0.287 0.000 2.546 554 S HA 0.640 5.089 4.470 -0.035 0.000 0.272 554 S C -1.527 172.744 174.600 -0.549 0.000 1.140 554 S CA -0.522 57.486 58.200 -0.321 0.000 0.920 554 S CB 1.313 64.352 63.200 -0.268 0.000 1.083 554 S HN 0.854 nan 8.310 nan 0.000 0.476 555 V N 4.948 124.531 119.914 -0.551 0.000 2.483 555 V HA 0.655 4.754 4.120 -0.035 0.000 0.295 555 V C -1.138 174.599 176.094 -0.596 0.000 1.035 555 V CA -0.428 61.648 62.300 -0.373 0.000 0.896 555 V CB 1.157 32.900 31.823 -0.134 0.000 0.986 555 V HN 0.812 nan 8.190 nan 0.000 0.447 556 F N 1.474 121.387 119.950 -0.061 0.000 2.507 556 F HA 0.460 4.972 4.527 -0.026 0.000 0.325 556 F C 0.211 176.014 175.800 0.004 0.000 1.116 556 F CA -0.899 57.032 58.000 -0.116 0.000 0.930 556 F CB 1.559 40.437 39.000 -0.204 0.000 1.146 556 F HN 0.362 nan 8.300 nan 0.000 0.447 557 D N 3.766 124.243 120.400 0.128 0.000 2.343 557 D HA 0.362 4.981 4.640 -0.035 0.000 0.255 557 D C -0.315 176.049 176.300 0.108 0.000 1.187 557 D CA 0.414 54.489 54.000 0.126 0.000 0.875 557 D CB 0.876 41.706 40.800 0.049 0.000 1.136 557 D HN 0.304 nan 8.370 nan 0.000 0.469 558 I N 2.128 122.795 120.570 0.161 0.000 2.439 558 I HA 0.270 4.419 4.170 -0.035 0.000 0.285 558 I C 0.893 177.092 176.117 0.137 0.000 1.021 558 I CA -0.942 60.368 61.300 0.017 0.000 1.091 558 I CB 1.959 39.764 38.000 -0.325 0.000 1.242 558 I HN 0.230 nan 8.210 nan 0.000 0.439 559 G N 5.668 114.503 108.800 0.059 0.000 2.398 559 G HA2 0.425 4.364 3.960 -0.035 0.000 0.246 559 G HA3 0.425 4.364 3.960 -0.035 0.000 0.246 559 G C -0.518 174.427 174.900 0.076 0.000 1.289 559 G CA -0.049 45.094 45.100 0.073 0.000 0.869 559 G HN 0.355 nan 8.290 nan 0.000 0.543 560 V N 2.692 122.674 119.914 0.114 0.000 2.638 560 V HA 0.306 4.405 4.120 -0.035 0.000 0.306 560 V C 0.385 176.453 176.094 -0.043 0.000 1.052 560 V CA -1.063 61.259 62.300 0.036 0.000 0.885 560 V CB 1.964 33.790 31.823 0.005 0.000 0.999 560 V HN 0.724 nan 8.190 nan 0.000 0.424 561 R N 2.936 123.400 120.500 -0.059 0.000 2.351 561 R HA 0.434 4.753 4.340 -0.035 0.000 0.318 561 R C -0.290 175.946 176.300 -0.107 0.000 1.055 561 R CA -0.226 55.834 56.100 -0.067 0.000 0.968 561 R CB 0.696 30.971 30.300 -0.041 0.000 0.974 561 R HN 0.549 nan 8.270 nan 0.000 0.439 562 V N 2.818 122.640 119.914 -0.153 0.000 2.581 562 V HA 0.779 4.878 4.120 -0.035 0.000 0.303 562 V C 0.924 176.956 176.094 -0.103 0.000 1.041 562 V CA -0.560 61.601 62.300 -0.231 0.000 0.907 562 V CB 1.599 33.179 31.823 -0.404 0.000 0.994 562 V HN 0.784 nan 8.190 nan 0.000 0.442 563 V N 0.000 119.892 119.914 -0.037 0.000 2.409 563 V HA 0.000 4.099 4.120 -0.035 0.000 0.244 563 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 563 V CB 0.000 31.843 31.823 0.033 0.000 1.184 563 V HN 0.000 nan 8.190 nan 0.000 0.556