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 2qi8_1_A DATA FIRST_RESID 257 DATA SEQUENCE KDAWEIPRES LRLEVKLGQG CFGEVWMGTW NGTTRVAIKT LXXXXXXXEA DATA SEQUENCE FLQEAQVMKK LRHEKLVQLY AVVSXEPIYI 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 0.000 176.640 176.600 0.067 0.000 0.988 257 K CA 0.000 56.320 56.287 0.055 0.000 0.838 257 K CB 0.000 32.528 32.500 0.046 0.000 1.064 258 D N 0.926 121.383 120.400 0.095 0.000 2.356 258 D HA 0.458 4.596 4.640 -0.837 0.000 0.258 258 D C 1.190 177.548 176.300 0.096 0.000 1.279 258 D CA 0.277 54.341 54.000 0.106 0.000 1.016 258 D CB 0.809 41.705 40.800 0.160 0.000 1.107 258 D HN 0.711 nan 8.370 nan 0.000 0.544 259 A N -1.275 121.568 122.820 0.038 0.000 2.276 259 A HA 0.123 3.940 4.320 -0.837 0.000 0.212 259 A C 1.326 178.849 177.584 -0.100 0.000 1.230 259 A CA -0.344 51.663 52.037 -0.051 0.000 0.844 259 A CB -1.072 17.851 19.000 -0.128 0.000 0.860 259 A HN 0.607 nan 8.150 nan 0.000 0.486 260 W N -0.182 121.149 121.300 0.053 0.000 2.704 260 W HA 0.209 4.374 4.660 -0.826 0.000 0.266 260 W C 0.881 177.436 176.519 0.060 0.000 1.266 260 W CA 0.116 57.495 57.345 0.058 0.000 1.377 260 W CB 0.306 29.785 29.460 0.032 0.000 1.082 260 W HN 0.325 nan 8.180 nan 0.000 0.608 261 E N 2.070 122.426 120.200 0.260 0.000 2.415 261 E HA 0.157 4.005 4.350 -0.837 0.000 0.263 261 E C -0.171 176.523 176.600 0.157 0.000 0.995 261 E CA 0.198 56.700 56.400 0.170 0.000 0.915 261 E CB 0.086 29.859 29.700 0.121 0.000 0.951 261 E HN 0.230 nan 8.360 nan 0.000 0.449 262 I N 1.214 121.875 120.570 0.153 0.000 3.067 262 I HA 0.678 4.346 4.170 -0.837 0.000 0.312 262 I C -2.322 173.875 176.117 0.134 0.000 1.073 262 I CA -3.040 58.370 61.300 0.183 0.000 1.016 262 I CB 1.794 39.964 38.000 0.282 0.000 1.227 262 I HN 0.307 nan 8.210 nan 0.000 0.456 263 P HA 0.228 nan 4.420 nan 0.000 0.276 263 P C 0.208 177.583 177.300 0.125 0.000 1.230 263 P CA -0.562 62.600 63.100 0.103 0.000 0.776 263 P CB 0.880 32.635 31.700 0.092 0.000 0.888 264 R N 3.475 124.029 120.500 0.090 0.000 2.127 264 R HA -0.170 3.668 4.340 -0.837 0.000 0.238 264 R C 0.838 177.217 176.300 0.132 0.000 1.134 264 R CA 1.528 57.704 56.100 0.127 0.000 0.975 264 R CB -0.625 29.720 30.300 0.074 0.000 0.865 264 R HN 0.447 nan 8.270 nan 0.000 0.447 265 E N 1.509 121.766 120.200 0.096 0.000 2.267 265 E HA -0.148 3.700 4.350 -0.837 0.000 0.197 265 E C 1.916 178.578 176.600 0.103 0.000 0.998 265 E CA 1.497 57.945 56.400 0.080 0.000 0.830 265 E CB -0.029 29.705 29.700 0.056 0.000 0.751 265 E HN 0.647 nan 8.360 nan 0.000 0.491 266 S N 0.486 116.279 115.700 0.155 0.000 2.481 266 S HA -0.024 3.944 4.470 -0.837 0.000 0.231 266 S C 1.031 175.801 174.600 0.283 0.000 0.996 266 S CA 0.167 58.496 58.200 0.216 0.000 0.942 266 S CB -0.173 63.222 63.200 0.324 0.000 0.768 266 S HN 0.061 nan 8.310 nan 0.000 0.520 267 L N 1.557 122.910 121.223 0.217 0.000 2.334 267 L HA 0.664 4.502 4.340 -0.837 0.000 0.277 267 L C 0.695 177.606 176.870 0.068 0.000 1.075 267 L CA -0.527 54.407 54.840 0.156 0.000 0.804 267 L CB 1.185 43.294 42.059 0.083 0.000 1.174 267 L HN 0.280 nan 8.230 nan 0.000 0.438 268 R N 3.881 124.408 120.500 0.045 0.000 2.363 268 R HA 0.517 4.354 4.340 -0.837 0.000 0.297 268 R C -0.981 175.286 176.300 -0.055 0.000 1.208 268 R CA -0.710 55.384 56.100 -0.010 0.000 1.121 268 R CB 0.129 30.439 30.300 0.016 0.000 1.124 268 R HN 0.462 nan 8.270 nan 0.000 0.561 269 L N 1.300 122.416 121.223 -0.178 0.000 2.485 269 L HA 0.173 4.011 4.340 -0.837 0.000 0.275 269 L C 1.201 178.008 176.870 -0.106 0.000 1.207 269 L CA 1.011 55.685 54.840 -0.276 0.000 0.855 269 L CB 0.899 42.476 42.059 -0.804 0.000 1.114 269 L HN 0.848 nan 8.230 nan 0.000 0.485 270 E N 1.031 121.357 120.200 0.210 0.000 3.701 270 E HA 0.238 4.086 4.350 -0.837 0.000 0.206 270 E C -0.948 175.940 176.600 0.480 0.000 1.229 270 E CA -0.103 56.459 56.400 0.270 0.000 1.573 270 E CB 0.762 30.537 29.700 0.125 0.000 1.449 270 E HN 0.280 nan 8.360 nan 0.000 0.618 271 V N 2.793 122.932 119.914 0.374 0.000 2.448 271 V HA 0.273 3.890 4.120 -0.837 0.000 0.295 271 V C -0.177 175.721 176.094 -0.327 0.000 1.025 271 V CA -0.973 61.356 62.300 0.050 0.000 0.859 271 V CB 1.698 33.526 31.823 0.009 0.000 0.988 271 V HN 0.088 nan 8.190 nan 0.000 0.431 272 K N 3.094 122.978 120.400 -0.860 0.000 2.350 272 K HA 0.337 4.155 4.320 -0.837 0.000 0.279 272 K C 0.345 176.672 176.600 -0.455 0.000 1.027 272 K CA 0.017 55.659 56.287 -1.075 0.000 0.969 272 K CB 1.114 33.036 32.500 -0.963 0.000 0.954 272 K HN 0.604 nan 8.250 nan 0.000 0.474 273 L N 0.861 121.878 121.223 -0.343 0.000 2.347 273 L HA 0.144 3.982 4.340 -0.837 0.000 0.196 273 L C 1.180 177.990 176.870 -0.101 0.000 1.072 273 L CA 1.057 55.817 54.840 -0.133 0.000 0.817 273 L CB 0.340 42.381 42.059 -0.030 0.000 1.029 273 L HN 0.911 nan 8.230 nan 0.000 0.478 274 G N -1.541 107.193 108.800 -0.111 0.000 4.718 274 G HA2 0.066 3.524 3.960 -0.837 0.000 0.221 274 G HA3 0.066 3.524 3.960 -0.837 0.000 0.221 274 G C 0.132 174.966 174.900 -0.109 0.000 0.720 274 G CA 0.108 45.114 45.100 -0.157 0.000 1.094 274 G HN 0.231 nan 8.290 nan 0.000 0.760 275 Q N 0.392 120.153 119.800 -0.066 0.000 2.244 275 Q HA 0.564 4.402 4.340 -0.837 0.000 0.278 275 Q C 1.233 177.227 176.000 -0.011 0.000 1.093 275 Q CA 0.800 56.581 55.803 -0.036 0.000 0.916 275 Q CB 0.451 29.173 28.738 -0.028 0.000 1.159 275 Q HN 2.080 nan 8.270 nan 0.000 0.384 276 G N -1.343 107.462 108.800 0.010 0.000 2.370 276 G HA2 0.068 3.526 3.960 -0.837 0.000 0.174 276 G HA3 0.068 3.526 3.960 -0.837 0.000 0.174 276 G C 0.970 175.883 174.900 0.022 0.000 1.002 276 G CA 0.561 45.665 45.100 0.007 0.000 0.730 276 G HN 1.723 nan 8.290 nan 0.000 0.497 277 C N -0.284 119.033 119.300 0.028 0.000 2.820 277 C HA 0.750 4.708 4.460 -0.837 0.000 0.323 277 C C 2.379 177.395 174.990 0.043 0.000 1.279 277 C CA 1.463 60.498 59.018 0.027 0.000 1.790 277 C CB -0.681 27.069 27.740 0.016 0.000 2.328 277 C HN 1.172 nan 8.230 nan 0.000 0.579 278 F N 0.405 120.397 119.950 0.069 0.000 2.664 278 F HA 0.550 4.575 4.527 -0.837 0.000 0.303 278 F C 1.445 177.318 175.800 0.122 0.000 1.092 278 F CA 0.981 59.043 58.000 0.103 0.000 1.305 278 F CB -0.598 38.489 39.000 0.145 0.000 1.054 278 F HN 0.889 nan 8.300 nan 0.000 0.565 279 G N -1.110 107.748 108.800 0.098 0.000 2.191 279 G HA2 0.343 3.801 3.960 -0.837 0.000 0.090 279 G HA3 0.343 3.801 3.960 -0.837 0.000 0.090 279 G C -0.505 174.470 174.900 0.125 0.000 1.980 279 G CA 0.323 45.479 45.100 0.093 0.000 1.116 279 G HN 0.671 nan 8.290 nan 0.000 0.313 280 E N -1.521 118.781 120.200 0.170 0.000 2.389 280 E HA 0.494 4.341 4.350 -0.837 0.000 0.281 280 E C -1.959 174.750 176.600 0.181 0.000 1.111 280 E CA -0.565 55.937 56.400 0.169 0.000 0.869 280 E CB 2.209 32.084 29.700 0.292 0.000 1.259 280 E HN 0.595 nan 8.360 nan 0.000 0.434 281 V N 2.211 122.182 119.914 0.096 0.000 2.525 281 V HA 0.554 4.171 4.120 -0.837 0.000 0.299 281 V C -1.138 174.981 176.094 0.043 0.000 1.034 281 V CA -0.619 61.743 62.300 0.104 0.000 0.863 281 V CB 1.078 32.930 31.823 0.048 0.000 0.999 281 V HN 0.591 nan 8.190 nan 0.000 0.423 282 W N 3.452 124.743 121.300 -0.013 0.000 2.706 282 W HA 0.701 4.857 4.660 -0.840 0.000 0.346 282 W C 0.304 176.817 176.519 -0.010 0.000 1.071 282 W CA -0.628 56.701 57.345 -0.027 0.000 1.206 282 W CB 1.873 31.283 29.460 -0.083 0.000 1.413 282 W HN 0.399 nan 8.180 nan 0.000 0.542 283 M N 1.741 121.466 119.600 0.208 0.000 2.163 283 M HA 0.638 4.615 4.480 -0.837 0.000 0.305 283 M C 0.395 176.753 176.300 0.096 0.000 1.166 283 M CA 0.617 55.952 55.300 0.057 0.000 1.132 283 M CB 0.604 33.147 32.600 -0.095 0.000 1.413 283 M HN 0.633 nan 8.290 nan 0.000 0.478 284 G N 0.700 109.488 108.800 -0.020 0.000 2.554 284 G HA2 0.527 3.985 3.960 -0.837 0.000 0.306 284 G HA3 0.527 3.985 3.960 -0.837 0.000 0.306 284 G C -1.853 173.058 174.900 0.018 0.000 1.320 284 G CA -0.496 44.614 45.100 0.017 0.000 0.800 284 G HN 0.621 nan 8.290 nan 0.000 0.481 285 T N -0.221 114.373 114.554 0.067 0.000 2.909 285 T HA 0.540 4.388 4.350 -0.837 0.000 0.299 285 T C -2.017 172.817 174.700 0.223 0.000 1.073 285 T CA -0.215 61.954 62.100 0.115 0.000 0.999 285 T CB 2.171 71.078 68.868 0.064 0.000 1.098 285 T HN 0.609 nan 8.240 nan 0.000 0.477 286 W N 3.547 124.859 121.300 0.020 0.000 2.619 286 W HA 0.474 4.635 4.660 -0.832 0.000 0.327 286 W C -0.274 176.246 176.519 0.002 0.000 1.027 286 W CA -1.210 56.151 57.345 0.025 0.000 1.233 286 W CB 0.123 29.616 29.460 0.055 0.000 1.370 286 W HN 0.746 nan 8.180 nan 0.000 0.453 287 N N 3.741 122.411 118.700 -0.049 0.000 2.725 287 N HA -0.200 4.037 4.740 -0.837 0.000 0.249 287 N C 1.139 176.582 175.510 -0.112 0.000 1.103 287 N CA 2.276 55.205 53.050 -0.201 0.000 0.707 287 N CB -1.364 36.822 38.487 -0.502 0.000 1.043 287 N HN 1.297 nan 8.380 nan 0.000 0.553 288 G N -2.343 106.444 108.800 -0.023 0.000 2.412 288 G HA2 -0.417 3.041 3.960 -0.837 0.000 0.252 288 G HA3 -0.417 3.041 3.960 -0.837 0.000 0.252 288 G C 1.166 176.053 174.900 -0.022 0.000 1.038 288 G CA 2.090 47.181 45.100 -0.015 0.000 0.628 288 G HN 0.939 nan 8.290 nan 0.000 0.531 289 T N -0.853 113.668 114.554 -0.055 0.000 2.953 289 T HA 0.455 4.302 4.350 -0.837 0.000 0.247 289 T C 1.259 175.950 174.700 -0.014 0.000 1.029 289 T CA 2.003 64.073 62.100 -0.051 0.000 1.144 289 T CB 0.017 68.827 68.868 -0.096 0.000 0.870 289 T HN 0.606 nan 8.240 nan 0.000 0.446 290 T N 2.218 116.772 114.554 0.001 0.000 2.771 290 T HA 0.476 4.324 4.350 -0.837 0.000 0.291 290 T C -0.052 174.745 174.700 0.162 0.000 0.954 290 T CA -0.548 61.599 62.100 0.078 0.000 1.045 290 T CB 1.662 70.579 68.868 0.081 0.000 0.917 290 T HN 0.319 nan 8.240 nan 0.000 0.484 291 R N 2.976 123.559 120.500 0.139 0.000 2.288 291 R HA 0.394 4.232 4.340 -0.837 0.000 0.330 291 R C 0.095 176.522 176.300 0.211 0.000 1.069 291 R CA -0.250 55.912 56.100 0.104 0.000 0.941 291 R CB -0.230 30.103 30.300 0.056 0.000 0.998 291 R HN 0.620 nan 8.270 nan 0.000 0.452 292 V N 0.532 120.554 119.914 0.180 0.000 3.182 292 V HA 0.953 4.570 4.120 -0.837 0.000 0.311 292 V C -0.782 175.396 176.094 0.141 0.000 1.221 292 V CA -0.994 61.471 62.300 0.276 0.000 1.060 292 V CB 1.980 34.013 31.823 0.350 0.000 1.164 292 V HN 0.663 nan 8.190 nan 0.000 0.466 293 A N 1.370 124.280 122.820 0.150 0.000 2.457 293 A HA 0.802 4.620 4.320 -0.837 0.000 0.283 293 A C -0.658 176.962 177.584 0.060 0.000 1.166 293 A CA -0.451 51.677 52.037 0.152 0.000 0.740 293 A CB 0.219 19.374 19.000 0.259 0.000 1.181 293 A HN 0.754 nan 8.150 nan 0.000 0.446 294 I N 0.970 121.574 120.570 0.056 0.000 3.433 294 I HA 0.395 4.062 4.170 -0.837 0.000 0.265 294 I C 0.821 176.977 176.117 0.065 0.000 1.186 294 I CA 0.222 61.523 61.300 0.000 0.000 1.008 294 I CB 0.487 38.407 38.000 -0.135 0.000 1.552 294 I HN 0.614 nan 8.210 nan 0.000 0.790 295 K N 0.921 121.369 120.400 0.080 0.000 2.690 295 K HA 0.200 4.017 4.320 -0.837 0.000 0.305 295 K C -0.894 175.892 176.600 0.310 0.000 1.200 295 K CA -0.310 56.077 56.287 0.168 0.000 1.071 295 K CB 0.622 33.176 32.500 0.091 0.000 1.366 295 K HN 0.858 nan 8.250 nan 0.000 0.513 296 T N 0.604 115.343 114.554 0.308 0.000 2.824 296 T HA 0.461 4.309 4.350 -0.837 0.000 0.277 296 T C 0.182 175.033 174.700 0.251 0.000 0.975 296 T CA -0.807 61.499 62.100 0.342 0.000 0.966 296 T CB 1.022 70.034 68.868 0.240 0.000 1.054 296 T HN 0.347 nan 8.240 nan 0.000 0.533 306 A N 0.337 123.212 122.820 0.092 0.000 2.539 306 A HA 0.649 4.467 4.320 -0.837 0.000 0.306 306 A C 0.331 178.016 177.584 0.168 0.000 1.392 306 A CA 0.835 52.932 52.037 0.100 0.000 1.060 306 A CB -1.043 17.988 19.000 0.051 0.000 1.134 306 A HN 1.481 nan 8.150 nan 0.000 0.542 307 F N 1.930 121.868 119.950 -0.021 0.000 2.897 307 F HA 0.221 4.253 4.527 -0.825 0.000 0.377 307 F C 0.621 176.407 175.800 -0.024 0.000 0.917 307 F CA 0.320 58.309 58.000 -0.019 0.000 1.079 307 F CB 0.136 39.130 39.000 -0.009 0.000 1.068 307 F HN 0.338 nan 8.300 nan 0.000 0.581 308 L N -0.232 120.705 121.223 -0.477 0.000 4.733 308 L HA -0.478 3.360 4.340 -0.837 0.000 0.388 308 L C 1.917 178.730 176.870 -0.095 0.000 0.773 308 L CA 1.941 56.721 54.840 -0.100 0.000 2.353 308 L CB -1.716 40.419 42.059 0.127 0.000 1.139 308 L HN 0.530 nan 8.230 nan 0.000 0.635 309 Q N 0.156 119.900 119.800 -0.094 0.000 2.137 309 Q HA -0.154 3.684 4.340 -0.837 0.000 0.198 309 Q C 1.757 177.688 176.000 -0.116 0.000 0.960 309 Q CA 1.694 57.451 55.803 -0.076 0.000 0.847 309 Q CB -0.422 28.286 28.738 -0.049 0.000 0.915 309 Q HN 0.701 nan 8.270 nan 0.000 0.448 310 E N -0.218 119.878 120.200 -0.175 0.000 2.051 310 E HA -0.125 3.722 4.350 -0.837 0.000 0.192 310 E C 2.269 178.740 176.600 -0.215 0.000 0.991 310 E CA 1.118 57.412 56.400 -0.177 0.000 0.799 310 E CB -0.211 29.346 29.700 -0.237 0.000 0.748 310 E HN 0.639 nan 8.360 nan 0.000 0.449 311 A N 1.001 123.667 122.820 -0.256 0.000 1.902 311 A HA -0.219 3.598 4.320 -0.837 0.000 0.217 311 A C 2.124 179.524 177.584 -0.308 0.000 1.181 311 A CA 1.366 53.224 52.037 -0.298 0.000 0.623 311 A CB -0.467 18.380 19.000 -0.254 0.000 0.818 311 A HN 0.256 nan 8.150 nan 0.000 0.443 312 Q N -0.244 119.434 119.800 -0.203 0.000 2.061 312 Q HA -0.136 3.702 4.340 -0.837 0.000 0.204 312 Q C 2.331 178.241 176.000 -0.150 0.000 0.984 312 Q CA 1.813 57.526 55.803 -0.149 0.000 0.846 312 Q CB -0.850 27.845 28.738 -0.072 0.000 0.902 312 Q HN 0.506 nan 8.270 nan 0.000 0.421 313 V N 0.708 120.533 119.914 -0.149 0.000 2.453 313 V HA -0.163 3.455 4.120 -0.837 0.000 0.247 313 V C 2.272 178.153 176.094 -0.355 0.000 1.048 313 V CA 1.211 63.406 62.300 -0.175 0.000 1.049 313 V CB -0.482 31.271 31.823 -0.117 0.000 0.672 313 V HN 0.324 nan 8.190 nan 0.000 0.457 314 M N -0.661 118.698 119.600 -0.401 0.000 2.539 314 M HA -0.155 3.823 4.480 -0.837 0.000 0.261 314 M C 2.029 178.038 176.300 -0.484 0.000 1.069 314 M CA 1.409 56.423 55.300 -0.477 0.000 1.081 314 M CB -0.300 32.042 32.600 -0.430 0.000 1.412 314 M HN 0.295 nan 8.290 nan 0.000 0.482 315 K N -0.024 120.094 120.400 -0.470 0.000 2.116 315 K HA -0.051 3.766 4.320 -0.837 0.000 0.203 315 K C 1.785 178.362 176.600 -0.039 0.000 1.052 315 K CA 0.724 56.762 56.287 -0.416 0.000 0.952 315 K CB 0.220 32.497 32.500 -0.371 0.000 0.729 315 K HN 0.138 nan 8.250 nan 0.000 0.446 316 K N 0.490 120.841 120.400 -0.082 0.000 2.365 316 K HA 0.099 3.916 4.320 -0.837 0.000 0.197 316 K C 0.640 177.213 176.600 -0.046 0.000 1.042 316 K CA 0.469 56.757 56.287 0.001 0.000 0.987 316 K CB 0.131 32.674 32.500 0.072 0.000 0.779 316 K HN 0.120 nan 8.250 nan 0.000 0.484 317 L N 1.259 122.376 121.223 -0.176 0.000 2.309 317 L HA 0.428 4.266 4.340 -0.837 0.000 0.282 317 L C -0.006 176.848 176.870 -0.026 0.000 1.036 317 L CA -0.644 54.141 54.840 -0.091 0.000 0.806 317 L CB 1.345 43.179 42.059 -0.375 0.000 1.220 317 L HN -0.080 nan 8.230 nan 0.000 0.429 318 R N 3.060 123.597 120.500 0.061 0.000 2.549 318 R HA 0.387 4.225 4.340 -0.837 0.000 0.291 318 R C -1.679 174.390 176.300 -0.385 0.000 1.164 318 R CA -0.519 55.527 56.100 -0.090 0.000 0.973 318 R CB 1.079 31.400 30.300 0.035 0.000 1.210 318 R HN 0.711 nan 8.270 nan 0.000 0.422 319 H N 2.343 121.073 119.070 -0.567 0.000 3.046 319 H HA 0.063 4.117 4.556 -0.837 0.000 0.361 319 H C 0.031 175.183 175.328 -0.293 0.000 1.235 319 H CA -0.227 55.436 56.048 -0.641 0.000 1.146 319 H CB 2.098 31.201 29.762 -1.099 0.000 1.859 319 H HN 0.807 nan 8.280 nan 0.000 0.548 320 E N 1.714 121.519 120.200 -0.659 0.000 2.333 320 E HA -0.089 3.759 4.350 -0.837 0.000 0.198 320 E C 0.140 176.661 176.600 -0.132 0.000 1.007 320 E CA 0.882 57.083 56.400 -0.332 0.000 0.845 320 E CB 0.252 29.758 29.700 -0.324 0.000 0.766 320 E HN 0.178 nan 8.360 nan 0.000 0.507 321 K N 0.490 120.922 120.400 0.052 0.000 2.514 321 K HA 0.265 4.083 4.320 -0.837 0.000 0.207 321 K C -0.805 175.871 176.600 0.126 0.000 1.035 321 K CA -0.278 56.090 56.287 0.133 0.000 1.113 321 K CB 0.696 33.311 32.500 0.192 0.000 0.846 321 K HN 0.085 nan 8.250 nan 0.000 0.491 322 L N 0.699 121.971 121.223 0.083 0.000 2.385 322 L HA 0.288 4.126 4.340 -0.837 0.000 0.273 322 L C -0.241 176.640 176.870 0.018 0.000 0.990 322 L CA -1.148 53.745 54.840 0.089 0.000 0.821 322 L CB 1.831 43.913 42.059 0.038 0.000 1.279 322 L HN -0.091 nan 8.230 nan 0.000 0.412 323 V N 2.699 122.634 119.914 0.035 0.000 2.673 323 V HA 0.213 3.830 4.120 -0.837 0.000 0.303 323 V C 0.062 176.101 176.094 -0.092 0.000 1.046 323 V CA -0.216 62.059 62.300 -0.040 0.000 1.126 323 V CB 0.942 32.732 31.823 -0.056 0.000 0.934 323 V HN 0.962 nan 8.190 nan 0.000 0.487 324 Q N 4.286 124.007 119.800 -0.132 0.000 2.278 324 Q HA 0.421 4.259 4.340 -0.837 0.000 0.257 324 Q C -0.598 175.270 176.000 -0.220 0.000 0.928 324 Q CA -0.964 54.772 55.803 -0.112 0.000 0.932 324 Q CB 1.583 30.338 28.738 0.027 0.000 1.221 324 Q HN 0.944 nan 8.270 nan 0.000 0.434 325 L N 4.727 125.839 121.223 -0.185 0.000 2.490 325 L HA -0.056 3.782 4.340 -0.837 0.000 0.274 325 L C -0.439 176.532 176.870 0.167 0.000 1.201 325 L CA 0.753 55.466 54.840 -0.213 0.000 0.869 325 L CB 0.295 42.056 42.059 -0.496 0.000 1.123 325 L HN 0.751 nan 8.230 nan 0.000 0.484 326 Y N 3.755 124.069 120.300 0.022 0.000 2.506 326 Y HA 0.630 4.683 4.550 -0.828 0.000 0.287 326 Y C 0.812 176.792 175.900 0.133 0.000 1.147 326 Y CA -0.018 58.135 58.100 0.088 0.000 1.241 326 Y CB -0.293 38.022 38.460 -0.243 0.000 1.279 326 Y HN 0.660 nan 8.280 nan 0.000 0.527 327 A N -0.694 122.187 122.820 0.101 0.000 2.597 327 A HA 0.631 4.449 4.320 -0.837 0.000 0.292 327 A C -1.722 175.865 177.584 0.006 0.000 1.057 327 A CA -0.054 52.025 52.037 0.069 0.000 0.674 327 A CB 1.057 19.872 19.000 -0.308 0.000 1.278 327 A HN 0.093 nan 8.150 nan 0.000 0.416 328 V N 0.219 120.179 119.914 0.077 0.000 3.182 328 V HA 0.930 4.547 4.120 -0.837 0.000 0.308 328 V C -1.156 174.979 176.094 0.067 0.000 1.240 328 V CA -0.197 62.128 62.300 0.041 0.000 1.063 328 V CB 1.842 33.656 31.823 -0.014 0.000 1.076 328 V HN 1.454 nan 8.190 nan 0.000 0.446 329 V N 0.303 120.247 119.914 0.050 0.000 3.204 329 V HA 0.600 4.218 4.120 -0.837 0.000 0.308 329 V C 0.782 176.874 176.094 -0.003 0.000 1.324 329 V CA -0.080 62.226 62.300 0.011 0.000 1.042 329 V CB 1.435 33.225 31.823 -0.055 0.000 1.167 329 V HN 1.113 nan 8.190 nan 0.000 0.478 333 P HA 0.429 nan 4.420 nan 0.000 0.260 333 P C -0.496 176.480 177.300 -0.539 0.000 1.651 333 P CA -0.304 62.619 63.100 -0.295 0.000 1.139 333 P CB -0.756 30.797 31.700 -0.245 0.000 1.756 334 I N 3.290 123.695 120.570 -0.276 0.000 2.742 334 I HA -0.060 3.608 4.170 -0.837 0.000 0.287 334 I C 0.290 176.455 176.117 0.079 0.000 1.186 334 I CA 0.489 61.705 61.300 -0.139 0.000 1.417 334 I CB -0.198 37.810 38.000 0.013 0.000 1.377 334 I HN 0.323 nan 8.210 nan 0.000 0.556 335 Y N 6.333 126.684 120.300 0.085 0.000 2.446 335 Y HA 0.613 4.660 4.550 -0.839 0.000 0.338 335 Y C 0.161 176.100 175.900 0.065 0.000 1.055 335 Y CA -1.303 56.848 58.100 0.085 0.000 1.101 335 Y CB 1.908 40.373 38.460 0.008 0.000 1.221 335 Y HN 0.303 nan 8.280 nan 0.000 0.460 336 I N 3.466 124.160 120.570 0.207 0.000 2.437 336 I HA 0.230 3.898 4.170 -0.837 0.000 0.279 336 I C -0.896 175.201 176.117 -0.034 0.000 1.028 336 I CA -0.763 60.552 61.300 0.025 0.000 1.142 336 I CB 1.172 39.121 38.000 -0.084 0.000 1.266 336 I HN 0.276 nan 8.210 nan 0.000 0.461 337 V N 7.058 126.920 119.914 -0.086 0.000 2.614 337 V HA 0.398 4.015 4.120 -0.837 0.000 0.291 337 V C 0.322 176.299 176.094 -0.196 0.000 1.049 337 V CA 0.123 62.330 62.300 -0.156 0.000 1.038 337 V CB 1.007 32.627 31.823 -0.339 0.000 0.980 337 V HN 0.695 nan 8.190 nan 0.000 0.481 338 M N 1.871 121.317 119.600 -0.257 0.000 2.644 338 M HA 0.383 4.361 4.480 -0.837 0.000 0.273 338 M C -0.355 175.515 176.300 -0.715 0.000 1.253 338 M CA -0.649 54.358 55.300 -0.488 0.000 0.852 338 M CB 2.549 34.983 32.600 -0.276 0.000 1.708 338 M HN 0.720 nan 8.290 nan 0.000 0.471 339 E N 0.935 120.561 120.200 -0.957 0.000 2.534 339 E HA -0.115 3.733 4.350 -0.837 0.000 0.264 339 E C -1.637 174.896 176.600 -0.111 0.000 0.981 339 E CA 0.420 56.484 56.400 -0.559 0.000 0.948 339 E CB 0.576 30.097 29.700 -0.298 0.000 0.934 339 E HN 0.416 nan 8.360 nan 0.000 0.459 340 Y N 5.465 125.742 120.300 -0.039 0.000 2.365 340 Y HA 0.179 4.229 4.550 -0.833 0.000 0.340 340 Y C -0.573 175.330 175.900 0.004 0.000 1.016 340 Y CA -0.712 57.394 58.100 0.009 0.000 1.196 340 Y CB 0.630 39.133 38.460 0.072 0.000 1.167 340 Y HN 0.393 nan 8.280 nan 0.000 0.509 341 M N 6.362 125.576 119.600 -0.642 0.000 2.060 341 M HA 0.137 4.115 4.480 -0.837 0.000 0.342 341 M C 1.211 177.037 176.300 -0.789 0.000 1.031 341 M CA -0.238 54.736 55.300 -0.543 0.000 0.981 341 M CB 0.787 33.218 32.600 -0.280 0.000 1.376 341 M HN 0.841 nan 8.290 nan 0.000 0.397 342 S N 2.134 117.387 115.700 -0.745 0.000 2.419 342 S HA -0.106 3.862 4.470 -0.837 0.000 0.235 342 S C 1.243 175.730 174.600 -0.189 0.000 1.019 342 S CA 1.070 58.972 58.200 -0.498 0.000 0.982 342 S CB 0.041 63.177 63.200 -0.106 0.000 0.789 342 S HN 0.524 nan 8.310 nan 0.000 0.490 343 K N 1.574 121.877 120.400 -0.162 0.000 2.374 343 K HA 0.345 4.163 4.320 -0.837 0.000 0.196 343 K C 1.416 178.018 176.600 0.003 0.000 1.023 343 K CA 0.520 56.793 56.287 -0.023 0.000 1.103 343 K CB -0.420 32.035 32.500 -0.076 0.000 0.848 343 K HN 0.562 nan 8.250 nan 0.000 0.528 344 G N 1.332 110.082 108.800 -0.084 0.000 2.692 344 G HA2 -0.335 3.122 3.960 -0.837 0.000 0.248 344 G HA3 -0.335 3.122 3.960 -0.837 0.000 0.248 344 G C 0.196 175.069 174.900 -0.044 0.000 1.340 344 G CA -0.324 44.747 45.100 -0.048 0.000 0.896 344 G HN 0.329 nan 8.290 nan 0.000 0.570 345 C N -0.325 118.966 119.300 -0.015 0.000 2.348 345 C HA 0.133 4.090 4.460 -0.837 0.000 0.391 345 C C 2.427 177.436 174.990 0.032 0.000 1.463 345 C CA 0.961 59.976 59.018 -0.005 0.000 1.550 345 C CB -0.732 27.014 27.740 0.009 0.000 2.539 345 C HN 1.299 nan 8.230 nan 0.000 0.588 346 L N 5.782 127.009 121.223 0.008 0.000 2.072 346 L HA 0.030 3.867 4.340 -0.837 0.000 0.205 346 L C 1.963 178.905 176.870 0.118 0.000 1.079 346 L CA 1.706 56.575 54.840 0.049 0.000 0.752 346 L CB -0.910 41.147 42.059 -0.003 0.000 0.906 346 L HN 0.807 nan 8.230 nan 0.000 0.436 347 L N 0.181 121.444 121.223 0.067 0.000 1.978 347 L HA -0.304 3.533 4.340 -0.837 0.000 0.218 347 L C 2.112 179.031 176.870 0.081 0.000 1.075 347 L CA 2.331 57.213 54.840 0.069 0.000 0.767 347 L CB -1.166 40.912 42.059 0.032 0.000 0.890 347 L HN 0.376 nan 8.230 nan 0.000 0.434 348 D N -1.197 119.249 120.400 0.077 0.000 2.117 348 D HA -0.240 3.898 4.640 -0.837 0.000 0.197 348 D C 2.079 178.434 176.300 0.093 0.000 0.987 348 D CA 1.515 55.557 54.000 0.070 0.000 0.829 348 D CB -0.454 40.381 40.800 0.059 0.000 0.961 348 D HN 0.389 nan 8.370 nan 0.000 0.460 349 F N 1.155 121.104 119.950 -0.002 0.000 2.091 349 F HA -0.176 3.851 4.527 -0.835 0.000 0.299 349 F C 2.265 178.072 175.800 0.011 0.000 1.103 349 F CA 1.256 59.258 58.000 0.004 0.000 1.228 349 F CB -0.232 38.768 39.000 0.000 0.000 0.984 349 F HN -0.084 nan 8.300 nan 0.000 0.477 350 L N 0.136 121.460 121.223 0.169 0.000 2.141 350 L HA -0.199 3.639 4.340 -0.837 0.000 0.209 350 L C 2.347 179.218 176.870 0.002 0.000 1.094 350 L CA 1.719 56.613 54.840 0.089 0.000 0.763 350 L CB -0.531 41.597 42.059 0.115 0.000 0.908 350 L HN 0.234 nan 8.230 nan 0.000 0.437 351 K N -0.687 119.715 120.400 0.003 0.000 2.334 351 K HA 0.145 3.963 4.320 -0.837 0.000 0.195 351 K C 1.225 177.796 176.600 -0.049 0.000 1.045 351 K CA 0.436 56.712 56.287 -0.018 0.000 1.004 351 K CB -0.060 32.445 32.500 0.008 0.000 0.837 351 K HN 0.102 nan 8.250 nan 0.000 0.510 352 G N 1.868 110.626 108.800 -0.070 0.000 2.466 352 G HA2 -0.152 3.306 3.960 -0.837 0.000 0.279 352 G HA3 -0.152 3.306 3.960 -0.837 0.000 0.279 352 G C 0.453 175.271 174.900 -0.136 0.000 1.410 352 G CA -0.086 44.956 45.100 -0.097 0.000 1.065 352 G HN 0.324 nan 8.290 nan 0.000 0.547 353 E N -1.330 118.795 120.200 -0.126 0.000 2.153 353 E HA -0.103 3.745 4.350 -0.837 0.000 0.194 353 E C 1.079 177.614 176.600 -0.109 0.000 0.988 353 E CA 0.632 56.977 56.400 -0.092 0.000 0.811 353 E CB -0.032 29.650 29.700 -0.030 0.000 0.746 353 E HN 0.202 nan 8.360 nan 0.000 0.466 354 M N 0.209 119.646 119.600 -0.273 0.000 3.512 354 M HA 0.201 4.179 4.480 -0.837 0.000 0.231 354 M C 0.230 176.306 176.300 -0.374 0.000 1.345 354 M CA -0.016 55.087 55.300 -0.329 0.000 1.504 354 M CB 1.065 33.278 32.600 -0.644 0.000 1.074 354 M HN 0.137 nan 8.290 nan 0.000 0.615 355 G N 0.204 108.894 108.800 -0.183 0.000 2.647 355 G HA2 0.015 3.473 3.960 -0.837 0.000 0.212 355 G HA3 0.015 3.473 3.960 -0.837 0.000 0.212 355 G C 1.053 175.871 174.900 -0.137 0.000 1.540 355 G CA -0.138 44.879 45.100 -0.139 0.000 0.608 355 G HN 0.504 nan 8.290 nan 0.000 1.094 356 K N 0.147 120.381 120.400 -0.277 0.000 2.442 356 K HA 0.081 3.899 4.320 -0.837 0.000 0.198 356 K C 1.258 177.599 176.600 -0.432 0.000 1.042 356 K CA 0.885 56.947 56.287 -0.376 0.000 0.958 356 K CB -0.281 31.938 32.500 -0.469 0.000 0.766 356 K HN 0.488 nan 8.250 nan 0.000 0.474 357 Y N 1.162 121.447 120.300 -0.025 0.000 2.509 357 Y HA 0.237 4.284 4.550 -0.838 0.000 0.270 357 Y C 0.677 176.586 175.900 0.015 0.000 1.103 357 Y CA -0.741 57.355 58.100 -0.006 0.000 1.278 357 Y CB 0.326 38.778 38.460 -0.014 0.000 1.087 357 Y HN -0.167 nan 8.280 nan 0.000 0.542 358 L N 2.812 124.116 121.223 0.135 0.000 2.534 358 L HA 0.038 3.875 4.340 -0.837 0.000 0.271 358 L C 0.399 177.323 176.870 0.090 0.000 1.178 358 L CA 0.198 55.109 54.840 0.118 0.000 0.907 358 L CB 0.108 42.240 42.059 0.121 0.000 1.164 358 L HN 0.151 nan 8.230 nan 0.000 0.482 359 R N 2.370 122.925 120.500 0.090 0.000 2.843 359 R HA 0.333 4.171 4.340 -0.837 0.000 0.232 359 R C 1.187 177.528 176.300 0.070 0.000 1.305 359 R CA -0.930 55.228 56.100 0.096 0.000 1.096 359 R CB 0.460 30.838 30.300 0.131 0.000 1.455 359 R HN 0.565 nan 8.270 nan 0.000 0.520 360 L N 1.428 122.701 121.223 0.083 0.000 2.013 360 L HA -0.172 3.666 4.340 -0.837 0.000 0.212 360 L C -0.703 176.178 176.870 0.018 0.000 1.073 360 L CA 2.185 57.052 54.840 0.045 0.000 0.753 360 L CB -1.237 40.848 42.059 0.043 0.000 0.890 360 L HN 0.368 nan 8.230 nan 0.000 0.432 361 P HA -0.164 nan 4.420 nan 0.000 0.217 361 P C 1.309 178.575 177.300 -0.056 0.000 1.150 361 P CA 1.135 64.005 63.100 -0.383 0.000 0.832 361 P CB 0.070 31.367 31.700 -0.673 0.000 0.787 362 Q N -0.752 119.035 119.800 -0.023 0.000 2.124 362 Q HA -0.071 3.767 4.340 -0.837 0.000 0.202 362 Q C 2.144 178.175 176.000 0.052 0.000 0.977 362 Q CA 1.311 57.133 55.803 0.030 0.000 0.850 362 Q CB -1.029 27.745 28.738 0.060 0.000 0.901 362 Q HN 0.251 nan 8.270 nan 0.000 0.429 363 L N -1.063 120.192 121.223 0.053 0.000 2.095 363 L HA -0.075 3.762 4.340 -0.837 0.000 0.204 363 L C 2.082 178.966 176.870 0.024 0.000 1.080 363 L CA 0.393 55.259 54.840 0.044 0.000 0.759 363 L CB -0.318 41.763 42.059 0.038 0.000 0.914 363 L HN 0.058 nan 8.230 nan 0.000 0.439 364 V N 0.039 119.972 119.914 0.032 0.000 2.490 364 V HA -0.316 3.302 4.120 -0.837 0.000 0.250 364 V C 2.269 178.391 176.094 0.046 0.000 1.061 364 V CA 2.093 64.384 62.300 -0.015 0.000 1.064 364 V CB -0.467 31.291 31.823 -0.108 0.000 0.670 364 V HN 0.567 nan 8.190 nan 0.000 0.461 365 D N -0.513 119.939 120.400 0.088 0.000 2.149 365 D HA -0.148 3.989 4.640 -0.837 0.000 0.201 365 D C 2.170 178.506 176.300 0.060 0.000 0.972 365 D CA 1.212 55.259 54.000 0.078 0.000 0.835 365 D CB 0.101 40.942 40.800 0.068 0.000 0.966 365 D HN 0.407 nan 8.370 nan 0.000 0.476 366 M N 0.715 120.343 119.600 0.047 0.000 2.117 366 M HA -0.136 3.842 4.480 -0.837 0.000 0.262 366 M C 2.542 178.884 176.300 0.071 0.000 1.065 366 M CA 1.497 56.819 55.300 0.036 0.000 1.114 366 M CB -0.214 32.397 32.600 0.019 0.000 1.361 366 M HN 0.009 nan 8.290 nan 0.000 0.408 367 A N 0.712 123.580 122.820 0.079 0.000 1.865 367 A HA -0.131 3.687 4.320 -0.837 0.000 0.217 367 A C 2.435 180.188 177.584 0.281 0.000 1.191 367 A CA 2.189 54.324 52.037 0.163 0.000 0.623 367 A CB -1.214 17.837 19.000 0.086 0.000 0.826 367 A HN 0.497 nan 8.150 nan 0.000 0.444 368 A N -0.675 122.248 122.820 0.172 0.000 1.927 368 A HA -0.317 3.501 4.320 -0.837 0.000 0.220 368 A C 2.125 179.780 177.584 0.118 0.000 1.185 368 A CA 2.072 54.190 52.037 0.134 0.000 0.639 368 A CB -0.723 18.330 19.000 0.088 0.000 0.820 368 A HN 0.714 nan 8.150 nan 0.000 0.451 369 Q N -1.036 118.826 119.800 0.105 0.000 2.172 369 Q HA -0.001 3.836 4.340 -0.837 0.000 0.200 369 Q C 2.016 178.073 176.000 0.095 0.000 0.964 369 Q CA 1.261 57.115 55.803 0.086 0.000 0.855 369 Q CB -0.221 28.550 28.738 0.055 0.000 0.918 369 Q HN 0.769 nan 8.270 nan 0.000 0.444 370 I N 0.732 121.385 120.570 0.139 0.000 2.233 370 I HA -0.211 3.457 4.170 -0.837 0.000 0.243 370 I C 2.458 178.630 176.117 0.092 0.000 1.093 370 I CA 0.861 62.253 61.300 0.152 0.000 1.380 370 I CB -0.417 37.733 38.000 0.250 0.000 1.067 370 I HN 0.110 nan 8.210 nan 0.000 0.413 371 A N -0.018 122.877 122.820 0.125 0.000 1.927 371 A HA -0.308 3.510 4.320 -0.837 0.000 0.220 371 A C 2.494 180.044 177.584 -0.056 0.000 1.185 371 A CA 2.515 54.499 52.037 -0.089 0.000 0.639 371 A CB -0.973 17.973 19.000 -0.089 0.000 0.820 371 A HN 0.433 nan 8.150 nan 0.000 0.451 372 S N -0.806 114.900 115.700 0.010 0.000 2.356 372 S HA -0.025 3.942 4.470 -0.837 0.000 0.223 372 S C 2.076 176.619 174.600 -0.094 0.000 1.032 372 S CA 1.802 60.014 58.200 0.021 0.000 1.005 372 S CB -0.765 62.504 63.200 0.115 0.000 0.867 372 S HN 0.721 nan 8.310 nan 0.000 0.449 373 G N 1.358 110.125 108.800 -0.055 0.000 2.418 373 G HA2 -0.150 3.308 3.960 -0.837 0.000 0.217 373 G HA3 -0.150 3.308 3.960 -0.837 0.000 0.217 373 G C 1.447 176.252 174.900 -0.158 0.000 1.158 373 G CA 1.011 46.050 45.100 -0.102 0.000 0.771 373 G HN 0.432 nan 8.290 nan 0.000 0.545 374 M N 1.161 120.578 119.600 -0.305 0.000 2.296 374 M HA 0.168 4.145 4.480 -0.837 0.000 0.265 374 M C 2.914 178.898 176.300 -0.528 0.000 1.064 374 M CA 0.748 55.636 55.300 -0.687 0.000 1.109 374 M CB -1.124 30.517 32.600 -1.599 0.000 1.396 374 M HN 0.313 nan 8.290 nan 0.000 0.430 375 A N -0.950 121.736 122.820 -0.224 0.000 1.933 375 A HA -0.216 3.602 4.320 -0.837 0.000 0.218 375 A C 2.148 179.717 177.584 -0.026 0.000 1.175 375 A CA 1.349 53.381 52.037 -0.008 0.000 0.628 375 A CB -1.005 18.017 19.000 0.036 0.000 0.814 375 A HN 0.513 nan 8.150 nan 0.000 0.444 376 Y N 0.427 120.567 120.300 -0.266 0.000 2.163 376 Y HA -0.138 3.902 4.550 -0.850 0.000 0.288 376 Y C 2.290 178.127 175.900 -0.105 0.000 1.136 376 Y CA 1.839 59.786 58.100 -0.256 0.000 1.147 376 Y CB -0.448 37.661 38.460 -0.585 0.000 0.987 376 Y HN 0.040 nan 8.280 nan 0.000 0.509 377 V N 1.150 121.009 119.914 -0.090 0.000 2.282 377 V HA -0.374 3.244 4.120 -0.837 0.000 0.249 377 V C 2.417 178.504 176.094 -0.010 0.000 1.057 377 V CA 2.425 64.692 62.300 -0.054 0.000 1.032 377 V CB -0.786 31.098 31.823 0.101 0.000 0.645 377 V HN 0.558 nan 8.190 nan 0.000 0.447 378 E N 0.002 120.206 120.200 0.007 0.000 2.058 378 E HA -0.267 3.580 4.350 -0.837 0.000 0.194 378 E C 2.470 179.083 176.600 0.022 0.000 0.997 378 E CA 1.501 57.948 56.400 0.080 0.000 0.801 378 E CB -0.118 29.682 29.700 0.167 0.000 0.746 378 E HN 0.516 nan 8.360 nan 0.000 0.450 379 R N -0.563 119.912 120.500 -0.042 0.000 2.127 379 R HA -0.112 3.726 4.340 -0.837 0.000 0.238 379 R C 2.078 178.325 176.300 -0.089 0.000 1.134 379 R CA 1.392 57.454 56.100 -0.063 0.000 0.975 379 R CB -0.108 30.149 30.300 -0.073 0.000 0.865 379 R HN 0.320 nan 8.270 nan 0.000 0.447 380 M N -0.180 119.329 119.600 -0.151 0.000 2.561 380 M HA 0.045 4.022 4.480 -0.837 0.000 0.238 380 M C -0.156 176.204 176.300 0.100 0.000 1.131 380 M CA 0.616 55.884 55.300 -0.053 0.000 1.046 380 M CB -0.700 31.775 32.600 -0.209 0.000 1.532 380 M HN 0.203 nan 8.290 nan 0.000 0.497 381 N N -0.747 117.980 118.700 0.044 0.000 2.815 381 N HA -0.211 4.027 4.740 -0.837 0.000 0.249 381 N C -1.135 174.300 175.510 -0.126 0.000 1.114 381 N CA 0.214 53.244 53.050 -0.034 0.000 0.717 381 N CB -1.299 37.136 38.487 -0.088 0.000 1.074 381 N HN 0.289 nan 8.380 nan 0.000 0.555 382 Y N -0.563 119.737 120.300 -0.000 0.000 2.568 382 Y HA 0.727 4.775 4.550 -0.838 0.000 0.327 382 Y C 0.648 176.606 175.900 0.097 0.000 1.163 382 Y CA -0.783 57.342 58.100 0.042 0.000 1.219 382 Y CB 1.261 39.747 38.460 0.043 0.000 1.308 382 Y HN -0.197 nan 8.280 nan 0.000 0.503 383 V N 0.935 121.033 119.914 0.307 0.000 2.638 383 V HA 0.155 3.773 4.120 -0.837 0.000 0.306 383 V C 0.383 176.638 176.094 0.267 0.000 1.052 383 V CA -0.801 61.659 62.300 0.267 0.000 0.885 383 V CB 1.483 33.440 31.823 0.222 0.000 0.999 383 V HN 0.907 nan 8.190 nan 0.000 0.424 384 H N 4.088 123.245 119.070 0.145 0.000 2.355 384 H HA 0.082 4.459 4.556 -0.299 0.000 0.303 384 H C 1.499 176.814 175.328 -0.023 0.000 1.061 384 H CA 1.960 58.008 56.048 0.001 0.000 1.368 384 H CB 0.446 30.114 29.762 -0.158 0.000 1.412 384 H HN 0.757 nan 8.280 nan 0.000 0.523 385 R N -0.887 119.775 120.500 0.269 0.000 3.749 385 R HA -0.171 3.667 4.340 -0.837 0.000 0.476 385 R C -0.361 176.068 176.300 0.215 0.000 0.814 385 R CA 1.336 57.550 56.100 0.190 0.000 1.494 385 R CB -1.463 28.708 30.300 -0.214 0.000 2.164 385 R HN 0.319 nan 8.270 nan 0.000 0.473 386 D N 0.100 120.711 120.400 0.351 0.000 2.940 386 D HA 0.163 4.301 4.640 -0.837 0.000 0.366 386 D C -1.222 175.143 176.300 0.109 0.000 1.446 386 D CA -0.409 53.708 54.000 0.195 0.000 0.780 386 D CB 0.414 41.254 40.800 0.067 0.000 1.206 386 D HN 0.005 nan 8.370 nan 0.000 0.454 387 L N 2.600 123.834 121.223 0.018 0.000 2.369 387 L HA 0.432 4.269 4.340 -0.837 0.000 0.279 387 L C 0.123 176.976 176.870 -0.029 0.000 1.108 387 L CA 0.678 55.399 54.840 -0.199 0.000 0.852 387 L CB -0.268 41.749 42.059 -0.070 0.000 1.169 387 L HN 0.287 nan 8.230 nan 0.000 0.452 388 R N 3.383 123.800 120.500 -0.139 0.000 2.765 388 R HA 0.560 4.398 4.340 -0.837 0.000 0.277 388 R C 0.081 176.305 176.300 -0.127 0.000 1.028 388 R CA -0.338 55.671 56.100 -0.153 0.000 0.860 388 R CB 0.183 30.031 30.300 -0.753 0.000 1.270 388 R HN 0.304 nan 8.270 nan 0.000 0.484 389 A N 1.049 123.852 122.820 -0.029 0.000 1.948 389 A HA -0.158 3.660 4.320 -0.837 0.000 0.220 389 A C 2.207 179.753 177.584 -0.064 0.000 1.177 389 A CA 2.436 54.465 52.037 -0.014 0.000 0.636 389 A CB -1.006 18.031 19.000 0.062 0.000 0.815 389 A HN 0.890 nan 8.150 nan 0.000 0.449 390 A N -0.561 122.182 122.820 -0.129 0.000 2.076 390 A HA -0.157 3.660 4.320 -0.837 0.000 0.220 390 A C 1.535 179.054 177.584 -0.109 0.000 1.160 390 A CA 1.710 53.674 52.037 -0.122 0.000 0.653 390 A CB -0.371 18.521 19.000 -0.181 0.000 0.801 390 A HN 0.529 nan 8.150 nan 0.000 0.455 391 N N -0.566 118.058 118.700 -0.128 0.000 2.204 391 N HA 0.211 4.449 4.740 -0.837 0.000 0.219 391 N C -0.697 174.747 175.510 -0.109 0.000 1.151 391 N CA 0.030 53.012 53.050 -0.113 0.000 0.867 391 N CB 0.686 39.099 38.487 -0.124 0.000 1.043 391 N HN 0.232 nan 8.380 nan 0.000 0.516 392 I N 1.552 122.068 120.570 -0.090 0.000 2.377 392 I HA 0.379 4.047 4.170 -0.837 0.000 0.293 392 I C 0.203 176.277 176.117 -0.071 0.000 0.987 392 I CA -0.625 60.631 61.300 -0.074 0.000 1.185 392 I CB 1.559 39.523 38.000 -0.059 0.000 1.341 392 I HN -0.223 nan 8.210 nan 0.000 0.455 393 L N 5.832 127.008 121.223 -0.078 0.000 2.325 393 L HA 0.655 4.493 4.340 -0.837 0.000 0.278 393 L C -0.462 176.322 176.870 -0.143 0.000 1.023 393 L CA -0.962 53.816 54.840 -0.103 0.000 0.811 393 L CB 2.213 44.212 42.059 -0.099 0.000 1.249 393 L HN 0.220 nan 8.230 nan 0.000 0.431 394 V N 1.221 121.014 119.914 -0.201 0.000 2.581 394 V HA 0.765 4.383 4.120 -0.837 0.000 0.303 394 V C 0.461 176.398 176.094 -0.260 0.000 1.041 394 V CA -0.385 61.737 62.300 -0.295 0.000 0.907 394 V CB 1.485 32.962 31.823 -0.577 0.000 0.994 394 V HN 0.936 nan 8.190 nan 0.000 0.442 395 G N 1.684 110.350 108.800 -0.224 0.000 3.212 395 G HA2 0.566 4.023 3.960 -0.837 0.000 0.188 395 G HA3 0.566 4.023 3.960 -0.837 0.000 0.188 395 G C -0.628 174.193 174.900 -0.132 0.000 1.254 395 G CA -0.383 44.612 45.100 -0.175 0.000 0.957 395 G HN 0.646 nan 8.290 nan 0.000 0.596 396 E N -0.118 120.039 120.200 -0.070 0.000 2.390 396 E HA 0.097 3.945 4.350 -0.837 0.000 0.261 396 E C 0.820 177.399 176.600 -0.035 0.000 1.076 396 E CA 0.414 56.797 56.400 -0.029 0.000 0.905 396 E CB 0.234 29.935 29.700 0.001 0.000 0.984 396 E HN 0.643 nan 8.360 nan 0.000 0.427 397 N N 2.814 121.507 118.700 -0.013 0.000 2.850 397 N HA -0.243 3.995 4.740 -0.837 0.000 0.249 397 N C -0.509 174.986 175.510 -0.026 0.000 1.060 397 N CA 0.619 53.664 53.050 -0.009 0.000 0.825 397 N CB -0.823 37.659 38.487 -0.007 0.000 1.132 397 N HN 0.640 nan 8.380 nan 0.000 0.564 398 L N -1.833 119.353 121.223 -0.062 0.000 3.898 398 L HA -0.215 3.623 4.340 -0.837 0.000 0.407 398 L C -0.269 176.533 176.870 -0.113 0.000 1.207 398 L CA 0.186 54.959 54.840 -0.112 0.000 0.931 398 L CB -1.662 40.378 42.059 -0.031 0.000 2.014 398 L HN 0.057 nan 8.230 nan 0.000 0.858 399 V N 0.164 120.012 119.914 -0.110 0.000 2.508 399 V HA 0.100 3.718 4.120 -0.837 0.000 0.281 399 V C 0.742 176.766 176.094 -0.117 0.000 1.041 399 V CA 0.094 62.343 62.300 -0.086 0.000 1.016 399 V CB 1.280 33.064 31.823 -0.065 0.000 0.984 399 V HN 0.400 nan 8.190 nan 0.000 0.478 400 C N 6.289 125.541 119.300 -0.079 0.000 2.379 400 C HA 0.630 4.588 4.460 -0.837 0.000 0.323 400 C C 0.092 175.063 174.990 -0.033 0.000 1.262 400 C CA -1.196 57.778 59.018 -0.074 0.000 1.581 400 C CB 0.603 28.311 27.740 -0.053 0.000 2.221 400 C HN 0.861 nan 8.230 nan 0.000 0.497 401 K N 2.162 122.539 120.400 -0.038 0.000 2.427 401 K HA 0.544 4.362 4.320 -0.837 0.000 0.252 401 K C -1.137 175.466 176.600 0.005 0.000 0.931 401 K CA -0.616 55.669 56.287 -0.002 0.000 0.793 401 K CB 2.074 34.568 32.500 -0.010 0.000 1.211 401 K HN 0.400 nan 8.250 nan 0.000 0.426 402 V N 2.604 122.545 119.914 0.045 0.000 2.529 402 V HA 0.224 3.842 4.120 -0.837 0.000 0.292 402 V C 0.330 176.506 176.094 0.137 0.000 1.028 402 V CA 0.171 62.489 62.300 0.031 0.000 1.074 402 V CB 0.498 32.351 31.823 0.051 0.000 0.958 402 V HN 0.936 nan 8.190 nan 0.000 0.481 403 A N 3.416 126.257 122.820 0.035 0.000 2.414 403 A HA 0.729 4.547 4.320 -0.837 0.000 0.278 403 A C 0.047 177.646 177.584 0.024 0.000 1.228 403 A CA -0.528 51.562 52.037 0.090 0.000 0.857 403 A CB 0.739 19.746 19.000 0.013 0.000 1.389 403 A HN 0.795 nan 8.150 nan 0.000 0.452 404 D N -1.260 119.161 120.400 0.034 0.000 2.746 404 D HA -0.140 3.998 4.640 -0.837 0.000 0.241 404 D C -0.420 175.736 176.300 -0.240 0.000 1.140 404 D CA 0.781 54.745 54.000 -0.059 0.000 0.707 404 D CB -1.205 39.560 40.800 -0.058 0.000 1.034 404 D HN 0.441 nan 8.370 nan 0.000 0.423 405 F N 0.067 119.882 119.950 -0.225 0.000 2.725 405 F HA 0.177 4.368 4.527 -0.559 0.000 0.303 405 F C 2.425 178.049 175.800 -0.294 0.000 1.167 405 F CA 0.428 58.205 58.000 -0.372 0.000 1.403 405 F CB 0.151 38.989 39.000 -0.270 0.000 1.077 405 F HN 0.267 nan 8.300 nan 0.000 0.537 406 G N 0.327 109.048 108.800 -0.132 0.000 2.503 406 G HA2 -0.251 3.207 3.960 -0.837 0.000 0.221 406 G HA3 -0.251 3.207 3.960 -0.837 0.000 0.221 406 G C 1.485 176.309 174.900 -0.127 0.000 1.131 406 G CA 0.839 45.858 45.100 -0.136 0.000 0.756 406 G HN 0.441 nan 8.290 nan 0.000 0.572 407 L N 0.436 121.553 121.223 -0.177 0.000 2.640 407 L HA 0.415 4.253 4.340 -0.837 0.000 0.230 407 L C 1.446 178.214 176.870 -0.169 0.000 1.123 407 L CA -0.447 54.287 54.840 -0.177 0.000 0.900 407 L CB 0.211 42.147 42.059 -0.205 0.000 1.146 407 L HN 0.208 nan 8.230 nan 0.000 0.484 408 A N 1.077 123.820 122.820 -0.128 0.000 2.425 408 A HA 0.688 4.506 4.320 -0.837 0.000 0.249 408 A C 0.433 178.072 177.584 0.092 0.000 1.084 408 A CA 0.102 52.141 52.037 0.004 0.000 0.781 408 A CB 0.206 19.312 19.000 0.176 0.000 1.019 408 A HN 0.352 nan 8.150 nan 0.000 0.490 409 R N 1.151 121.732 120.500 0.135 0.000 2.912 409 R HA 0.814 4.651 4.340 -0.837 0.000 0.262 409 R C 0.315 176.690 176.300 0.125 0.000 1.057 409 R CA -0.107 56.051 56.100 0.097 0.000 0.981 409 R CB -0.194 30.114 30.300 0.013 0.000 1.201 409 R HN 1.293 nan 8.270 nan 0.000 0.484 426 I N -1.081 119.610 120.570 0.200 0.000 2.830 426 I HA 0.070 3.737 4.170 -0.837 0.000 0.263 426 I C 1.719 177.909 176.117 0.121 0.000 1.230 426 I CA 1.075 62.443 61.300 0.114 0.000 1.480 426 I CB -0.331 37.667 38.000 -0.004 0.000 1.095 426 I HN -0.147 nan 8.210 nan 0.000 0.455 427 K N 0.127 120.653 120.400 0.210 0.000 2.288 427 K HA -0.039 3.779 4.320 -0.837 0.000 0.201 427 K C 1.431 178.074 176.600 0.072 0.000 1.048 427 K CA 1.196 57.518 56.287 0.058 0.000 0.956 427 K CB -0.143 32.300 32.500 -0.095 0.000 0.746 427 K HN 0.542 nan 8.250 nan 0.000 0.461 428 W N 1.109 122.544 121.300 0.225 0.000 3.177 428 W HA 0.103 4.291 4.660 -0.787 0.000 0.309 428 W C -0.001 176.700 176.519 0.303 0.000 1.224 428 W CA -0.071 57.447 57.345 0.288 0.000 1.718 428 W CB 0.402 29.988 29.460 0.210 0.000 1.078 428 W HN -0.182 nan 8.180 nan 0.000 0.618 429 T N 1.610 116.357 114.554 0.321 0.000 2.771 429 T HA 0.483 4.331 4.350 -0.837 0.000 0.291 429 T C 0.452 174.929 174.700 -0.372 0.000 0.954 429 T CA -0.373 61.781 62.100 0.090 0.000 1.045 429 T CB 1.833 70.754 68.868 0.087 0.000 0.917 429 T HN -0.005 nan 8.240 nan 0.000 0.484 430 A N 5.548 128.010 122.820 -0.596 0.000 2.555 430 A HA 0.246 4.064 4.320 -0.837 0.000 0.233 430 A C -1.034 175.997 177.584 -0.922 0.000 1.060 430 A CA -0.913 50.380 52.037 -1.240 0.000 0.759 430 A CB -0.206 18.456 19.000 -0.564 0.000 0.995 430 A HN 0.537 nan 8.150 nan 0.000 0.506 431 P HA -0.216 nan 4.420 nan 0.000 0.215 431 P C 1.409 178.389 177.300 -0.532 0.000 1.153 431 P CA 1.651 64.367 63.100 -0.640 0.000 0.853 431 P CB 0.050 31.434 31.700 -0.528 0.000 0.788 432 E N 0.102 120.029 120.200 -0.454 0.000 2.268 432 E HA -0.126 3.722 4.350 -0.837 0.000 0.195 432 E C 1.665 178.025 176.600 -0.399 0.000 0.995 432 E CA 1.634 57.828 56.400 -0.344 0.000 0.836 432 E CB -0.844 28.771 29.700 -0.141 0.000 0.763 432 E HN 0.183 nan 8.360 nan 0.000 0.491 433 A N 1.601 124.098 122.820 -0.538 0.000 1.887 433 A HA 0.394 4.212 4.320 -0.837 0.000 0.212 433 A C 2.493 179.695 177.584 -0.637 0.000 1.198 433 A CA 1.241 52.769 52.037 -0.849 0.000 0.628 433 A CB -0.558 17.675 19.000 -1.278 0.000 0.847 433 A HN 0.351 nan 8.150 nan 0.000 0.449 434 A N 0.062 122.613 122.820 -0.448 0.000 1.883 434 A HA -0.090 3.727 4.320 -0.837 0.000 0.217 434 A C 2.174 179.598 177.584 -0.266 0.000 1.186 434 A CA 1.729 53.612 52.037 -0.256 0.000 0.624 434 A CB -0.612 18.238 19.000 -0.250 0.000 0.822 434 A HN 0.456 nan 8.150 nan 0.000 0.444 435 L N -2.836 118.120 121.223 -0.446 0.000 2.071 435 L HA -0.054 3.784 4.340 -0.837 0.000 0.201 435 L C 1.800 178.426 176.870 -0.405 0.000 1.076 435 L CA 0.992 55.482 54.840 -0.584 0.000 0.755 435 L CB -0.328 41.093 42.059 -1.064 0.000 0.915 435 L HN 0.507 nan 8.230 nan 0.000 0.445 436 Y N -0.606 119.633 120.300 -0.102 0.000 2.531 436 Y HA 0.420 4.469 4.550 -0.835 0.000 0.249 436 Y C 1.537 177.411 175.900 -0.044 0.000 1.168 436 Y CA -0.450 57.611 58.100 -0.064 0.000 1.226 436 Y CB -0.265 38.156 38.460 -0.065 0.000 1.177 436 Y HN 0.214 nan 8.280 nan 0.000 0.527 437 G N 1.360 110.169 108.800 0.014 0.000 2.179 437 G HA2 -0.361 3.097 3.960 -0.837 0.000 0.257 437 G HA3 -0.361 3.097 3.960 -0.837 0.000 0.257 437 G C 0.495 175.445 174.900 0.084 0.000 1.010 437 G CA -0.137 45.030 45.100 0.113 0.000 0.736 437 G HN 0.435 nan 8.290 nan 0.000 0.513 438 R N -0.137 120.298 120.500 -0.109 0.000 4.164 438 R HA 0.328 4.166 4.340 -0.837 0.000 0.195 438 R C -0.247 175.950 176.300 -0.173 0.000 1.712 438 R CA -0.327 55.736 56.100 -0.062 0.000 1.457 438 R CB -0.257 30.028 30.300 -0.025 0.000 1.387 438 R HN 0.278 nan 8.270 nan 0.000 0.785 439 F N 1.094 121.068 119.950 0.040 0.000 2.472 439 F HA 0.076 4.098 4.527 -0.843 0.000 0.364 439 F C 1.384 177.224 175.800 0.066 0.000 1.090 439 F CA 0.254 58.288 58.000 0.055 0.000 1.188 439 F CB 0.789 39.823 39.000 0.057 0.000 1.105 439 F HN 0.246 nan 8.300 nan 0.000 0.536 440 T N 0.081 114.760 114.554 0.209 0.000 2.804 440 T HA 0.340 4.187 4.350 -0.837 0.000 0.290 440 T C 0.595 175.424 174.700 0.215 0.000 1.099 440 T CA -0.763 61.441 62.100 0.173 0.000 1.011 440 T CB 1.147 70.079 68.868 0.107 0.000 1.291 440 T HN 0.353 nan 8.240 nan 0.000 0.523 441 I N 0.865 121.555 120.570 0.200 0.000 2.335 441 I HA -0.058 3.610 4.170 -0.837 0.000 0.251 441 I C 1.960 178.234 176.117 0.262 0.000 1.129 441 I CA 1.554 63.017 61.300 0.271 0.000 1.402 441 I CB -0.350 37.803 38.000 0.255 0.000 1.069 441 I HN 0.521 nan 8.210 nan 0.000 0.424 442 K N 0.188 120.683 120.400 0.159 0.000 2.365 442 K HA 0.016 3.834 4.320 -0.837 0.000 0.199 442 K C 2.198 178.904 176.600 0.177 0.000 1.045 442 K CA 1.235 57.590 56.287 0.114 0.000 0.962 442 K CB -0.471 32.071 32.500 0.071 0.000 0.759 442 K HN 0.565 nan 8.250 nan 0.000 0.469 443 S N 0.721 116.535 115.700 0.190 0.000 2.446 443 S HA -0.060 3.908 4.470 -0.837 0.000 0.225 443 S C 1.423 176.235 174.600 0.354 0.000 1.016 443 S CA 0.585 58.906 58.200 0.203 0.000 0.943 443 S CB -0.004 63.214 63.200 0.030 0.000 0.786 443 S HN 0.078 nan 8.310 nan 0.000 0.508 444 D N 2.102 122.739 120.400 0.395 0.000 2.097 444 D HA -0.048 4.089 4.640 -0.837 0.000 0.195 444 D C 2.149 178.806 176.300 0.595 0.000 0.989 444 D CA 1.054 55.359 54.000 0.509 0.000 0.827 444 D CB -0.659 40.469 40.800 0.547 0.000 0.966 444 D HN 0.293 nan 8.370 nan 0.000 0.456 445 V N 1.082 121.195 119.914 0.332 0.000 2.252 445 V HA -0.258 3.359 4.120 -0.837 0.000 0.249 445 V C 2.234 178.486 176.094 0.264 0.000 1.056 445 V CA 1.776 64.063 62.300 -0.021 0.000 1.022 445 V CB -0.674 30.977 31.823 -0.286 0.000 0.641 445 V HN 0.395 nan 8.190 nan 0.000 0.445 446 W N 1.152 122.557 121.300 0.176 0.000 2.290 446 W HA -0.300 3.848 4.660 -0.854 0.000 0.328 446 W C 2.671 179.421 176.519 0.386 0.000 1.272 446 W CA 2.704 60.225 57.345 0.293 0.000 1.262 446 W CB -0.804 28.795 29.460 0.232 0.000 1.151 446 W HN 0.337 nan 8.180 nan 0.000 0.473 447 S N 0.440 116.565 115.700 0.708 0.000 2.387 447 S HA -0.248 3.720 4.470 -0.837 0.000 0.230 447 S C 1.537 176.434 174.600 0.496 0.000 1.035 447 S CA 1.675 60.250 58.200 0.625 0.000 1.014 447 S CB -0.975 62.546 63.200 0.535 0.000 0.836 447 S HN 0.332 nan 8.310 nan 0.000 0.466 448 F N 2.377 122.528 119.950 0.334 0.000 2.134 448 F HA -0.020 3.987 4.527 -0.866 0.000 0.299 448 F C 2.313 178.189 175.800 0.128 0.000 1.097 448 F CA 1.264 59.415 58.000 0.251 0.000 1.264 448 F CB -1.000 38.180 39.000 0.299 0.000 1.001 448 F HN 0.223 nan 8.300 nan 0.000 0.479 449 G N 1.012 109.873 108.800 0.101 0.000 2.440 449 G HA2 -0.245 3.213 3.960 -0.837 0.000 0.218 449 G HA3 -0.245 3.213 3.960 -0.837 0.000 0.218 449 G C 1.671 176.635 174.900 0.107 0.000 1.154 449 G CA 1.180 46.170 45.100 -0.183 0.000 0.767 449 G HN 0.377 nan 8.290 nan 0.000 0.552 450 I N 0.457 121.225 120.570 0.330 0.000 2.252 450 I HA -0.032 3.636 4.170 -0.837 0.000 0.245 450 I C 2.713 178.882 176.117 0.085 0.000 1.102 450 I CA 0.577 61.976 61.300 0.165 0.000 1.385 450 I CB -1.055 36.945 38.000 -0.000 0.000 1.064 450 I HN 0.162 nan 8.210 nan 0.000 0.414 451 L N 0.678 121.980 121.223 0.132 0.000 2.043 451 L HA -0.255 3.583 4.340 -0.837 0.000 0.212 451 L C 2.645 179.439 176.870 -0.127 0.000 1.075 451 L CA 1.506 56.367 54.840 0.035 0.000 0.752 451 L CB -0.179 41.827 42.059 -0.089 0.000 0.891 451 L HN 0.191 nan 8.230 nan 0.000 0.432 452 L N -0.867 120.189 121.223 -0.277 0.000 2.083 452 L HA -0.227 3.610 4.340 -0.837 0.000 0.209 452 L C 2.705 179.509 176.870 -0.110 0.000 1.083 452 L CA 1.844 56.526 54.840 -0.263 0.000 0.752 452 L CB -0.983 40.878 42.059 -0.329 0.000 0.899 452 L HN 0.509 nan 8.230 nan 0.000 0.433 453 T N -3.246 111.284 114.554 -0.040 0.000 2.857 453 T HA -0.154 3.693 4.350 -0.837 0.000 0.266 453 T C 1.571 176.266 174.700 -0.008 0.000 1.048 453 T CA 1.068 63.163 62.100 -0.008 0.000 1.139 453 T CB -0.223 68.648 68.868 0.004 0.000 0.874 453 T HN 0.383 nan 8.240 nan 0.000 0.455 454 E N 1.212 121.425 120.200 0.022 0.000 2.051 454 E HA -0.038 3.810 4.350 -0.837 0.000 0.192 454 E C 2.287 178.911 176.600 0.039 0.000 0.991 454 E CA 1.254 57.694 56.400 0.067 0.000 0.799 454 E CB -0.427 29.369 29.700 0.160 0.000 0.748 454 E HN 0.461 nan 8.360 nan 0.000 0.449 455 L N 0.847 122.075 121.223 0.009 0.000 2.079 455 L HA -0.167 3.671 4.340 -0.837 0.000 0.210 455 L C 2.672 179.546 176.870 0.006 0.000 1.081 455 L CA 1.652 56.494 54.840 0.003 0.000 0.752 455 L CB -0.631 41.407 42.059 -0.036 0.000 0.896 455 L HN 0.310 nan 8.230 nan 0.000 0.433 456 T N -5.700 108.850 114.554 -0.007 0.000 3.100 456 T HA -0.020 3.827 4.350 -0.837 0.000 0.253 456 T C 1.275 175.980 174.700 0.008 0.000 1.118 456 T CA 0.819 62.920 62.100 0.001 0.000 1.058 456 T CB -0.258 68.606 68.868 -0.007 0.000 0.953 456 T HN 0.400 nan 8.240 nan 0.000 0.515 457 T N -1.255 113.304 114.554 0.008 0.000 3.200 457 T HA 0.313 4.161 4.350 -0.837 0.000 0.284 457 T C 0.106 174.812 174.700 0.010 0.000 1.009 457 T CA -0.734 61.369 62.100 0.004 0.000 0.907 457 T CB -0.094 68.772 68.868 -0.004 0.000 1.120 457 T HN 0.074 nan 8.240 nan 0.000 0.534 458 K N 1.207 121.618 120.400 0.018 0.000 3.096 458 K HA -0.169 3.649 4.320 -0.837 0.000 0.266 458 K C 1.125 177.744 176.600 0.032 0.000 1.043 458 K CA 0.859 57.159 56.287 0.021 0.000 0.758 458 K CB -2.508 29.989 32.500 -0.004 0.000 1.260 458 K HN 1.372 nan 8.250 nan 0.000 0.481 459 G N -0.412 108.418 108.800 0.050 0.000 2.132 459 G HA2 -0.307 3.151 3.960 -0.837 0.000 0.234 459 G HA3 -0.307 3.151 3.960 -0.837 0.000 0.234 459 G C -0.060 174.888 174.900 0.080 0.000 0.989 459 G CA 0.067 45.212 45.100 0.075 0.000 0.676 459 G HN 0.240 nan 8.290 nan 0.000 0.522 460 R N 0.071 120.603 120.500 0.054 0.000 2.590 460 R HA 0.375 4.212 4.340 -0.837 0.000 0.274 460 R C 0.952 177.292 176.300 0.066 0.000 1.061 460 R CA -0.523 55.604 56.100 0.046 0.000 1.081 460 R CB 0.533 30.839 30.300 0.011 0.000 0.984 460 R HN 0.205 nan 8.270 nan 0.000 0.448 461 V N 6.254 126.217 119.914 0.083 0.000 2.557 461 V HA 0.001 3.619 4.120 -0.837 0.000 0.301 461 V C -1.613 174.449 176.094 -0.053 0.000 1.026 461 V CA -0.773 61.582 62.300 0.093 0.000 1.137 461 V CB 0.216 32.116 31.823 0.129 0.000 0.917 461 V HN 0.605 nan 8.190 nan 0.000 0.484 462 P HA 0.038 nan 4.420 nan 0.000 0.269 462 P C -0.611 176.569 177.300 -0.199 0.000 1.211 462 P CA 0.049 62.913 63.100 -0.392 0.000 0.781 462 P CB -0.019 31.270 31.700 -0.685 0.000 0.877 463 Y N -2.205 118.009 120.300 -0.144 0.000 2.983 463 Y HA -0.175 3.869 4.550 -0.843 0.000 0.185 463 Y C -1.765 174.091 175.900 -0.072 0.000 1.476 463 Y CA -0.577 57.471 58.100 -0.087 0.000 0.866 463 Y CB -2.713 35.679 38.460 -0.114 0.000 1.331 463 Y HN 0.392 nan 8.280 nan 0.000 0.403 464 P HA 0.100 nan 4.420 nan 0.000 0.263 464 P C 1.121 178.434 177.300 0.022 0.000 1.175 464 P CA 1.981 65.090 63.100 0.015 0.000 0.761 464 P CB 0.652 32.353 31.700 0.001 0.000 0.794 465 G N 2.073 110.883 108.800 0.015 0.000 2.187 465 G HA2 -0.299 3.158 3.960 -0.837 0.000 0.261 465 G HA3 -0.299 3.158 3.960 -0.837 0.000 0.261 465 G C 0.007 174.901 174.900 -0.010 0.000 1.000 465 G CA 0.019 45.121 45.100 0.003 0.000 0.718 465 G HN 0.479 nan 8.290 nan 0.000 0.519 466 M N 0.085 119.684 119.600 -0.002 0.000 2.227 466 M HA 0.518 4.496 4.480 -0.837 0.000 0.335 466 M C 0.537 176.818 176.300 -0.032 0.000 1.053 466 M CA -0.729 54.548 55.300 -0.038 0.000 0.973 466 M CB 2.285 34.849 32.600 -0.060 0.000 1.623 466 M HN -0.005 nan 8.290 nan 0.000 0.434 467 V N 3.590 123.475 119.914 -0.047 0.000 3.133 467 V HA 0.077 3.695 4.120 -0.837 0.000 0.305 467 V C 1.179 177.233 176.094 -0.067 0.000 1.084 467 V CA 0.135 62.412 62.300 -0.038 0.000 1.089 467 V CB 1.075 32.877 31.823 -0.034 0.000 1.073 467 V HN 0.907 nan 8.190 nan 0.000 0.477 468 N N 2.262 120.935 118.700 -0.046 0.000 2.060 468 N HA -0.205 4.033 4.740 -0.837 0.000 0.195 468 N C 1.728 177.178 175.510 -0.100 0.000 1.028 468 N CA 2.081 55.093 53.050 -0.062 0.000 0.861 468 N CB -0.606 37.868 38.487 -0.021 0.000 1.029 468 N HN 0.640 nan 8.380 nan 0.000 0.428 469 R N 1.169 121.620 120.500 -0.082 0.000 2.092 469 R HA 0.000 3.838 4.340 -0.837 0.000 0.231 469 R C 1.982 178.213 176.300 -0.114 0.000 1.119 469 R CA 1.185 57.232 56.100 -0.088 0.000 0.970 469 R CB -0.181 30.081 30.300 -0.063 0.000 0.864 469 R HN 0.316 nan 8.270 nan 0.000 0.440 470 E N -0.813 119.313 120.200 -0.124 0.000 2.085 470 E HA -0.176 3.672 4.350 -0.837 0.000 0.194 470 E C 1.705 178.174 176.600 -0.217 0.000 0.994 470 E CA 1.676 57.985 56.400 -0.152 0.000 0.801 470 E CB 0.108 29.722 29.700 -0.144 0.000 0.743 470 E HN 0.176 nan 8.360 nan 0.000 0.453 471 V N 0.785 120.537 119.914 -0.270 0.000 2.270 471 V HA -0.232 3.386 4.120 -0.837 0.000 0.245 471 V C 2.297 178.193 176.094 -0.330 0.000 1.043 471 V CA 1.381 63.422 62.300 -0.432 0.000 1.014 471 V CB -0.472 30.999 31.823 -0.587 0.000 0.645 471 V HN 0.295 nan 8.190 nan 0.000 0.447 472 L N 0.702 121.778 121.223 -0.244 0.000 1.970 472 L HA -0.221 3.617 4.340 -0.837 0.000 0.212 472 L C 2.200 178.977 176.870 -0.155 0.000 1.071 472 L CA 2.298 57.020 54.840 -0.197 0.000 0.751 472 L CB -1.005 40.956 42.059 -0.164 0.000 0.889 472 L HN 0.333 nan 8.230 nan 0.000 0.432 473 D N -0.978 119.343 120.400 -0.132 0.000 2.123 473 D HA -0.203 3.934 4.640 -0.837 0.000 0.196 473 D C 2.218 178.469 176.300 -0.082 0.000 0.992 473 D CA 1.197 55.140 54.000 -0.096 0.000 0.833 473 D CB -0.170 40.578 40.800 -0.085 0.000 0.954 473 D HN 0.486 nan 8.370 nan 0.000 0.455 474 Q N 0.085 119.817 119.800 -0.113 0.000 2.137 474 Q HA -0.015 3.823 4.340 -0.837 0.000 0.198 474 Q C 2.478 178.500 176.000 0.037 0.000 0.960 474 Q CA 0.401 56.159 55.803 -0.074 0.000 0.847 474 Q CB -0.067 28.537 28.738 -0.222 0.000 0.915 474 Q HN 0.232 nan 8.270 nan 0.000 0.448 475 V N 1.547 121.454 119.914 -0.012 0.000 2.427 475 V HA -0.191 3.427 4.120 -0.837 0.000 0.248 475 V C 2.213 178.340 176.094 0.054 0.000 1.051 475 V CA 1.431 63.770 62.300 0.064 0.000 1.048 475 V CB -0.348 31.476 31.823 0.002 0.000 0.666 475 V HN 0.232 nan 8.190 nan 0.000 0.456 476 E N 0.536 120.726 120.200 -0.017 0.000 2.085 476 E HA -0.198 3.649 4.350 -0.837 0.000 0.194 476 E C 2.276 178.887 176.600 0.020 0.000 0.994 476 E CA 1.161 57.550 56.400 -0.018 0.000 0.801 476 E CB -0.312 29.359 29.700 -0.048 0.000 0.743 476 E HN 0.535 nan 8.360 nan 0.000 0.453 477 R N -0.722 119.795 120.500 0.028 0.000 2.323 477 R HA 0.038 3.876 4.340 -0.837 0.000 0.198 477 R C 1.198 177.544 176.300 0.077 0.000 0.988 477 R CA 0.572 56.699 56.100 0.045 0.000 1.041 477 R CB 0.088 30.410 30.300 0.037 0.000 0.926 477 R HN 0.287 nan 8.270 nan 0.000 0.476 478 G N 0.097 108.956 108.800 0.099 0.000 2.175 478 G HA2 -0.348 3.110 3.960 -0.837 0.000 0.244 478 G HA3 -0.348 3.110 3.960 -0.837 0.000 0.244 478 G C -0.067 174.909 174.900 0.126 0.000 0.982 478 G CA -0.097 45.068 45.100 0.108 0.000 0.641 478 G HN 0.464 nan 8.290 nan 0.000 0.527 479 Y N 2.707 123.031 120.300 0.041 0.000 2.620 479 Y HA 0.506 4.553 4.550 -0.839 0.000 0.330 479 Y C 0.567 176.502 175.900 0.058 0.000 1.186 479 Y CA 0.089 58.216 58.100 0.044 0.000 1.467 479 Y CB 0.463 38.937 38.460 0.022 0.000 1.262 479 Y HN 0.197 nan 8.280 nan 0.000 0.550 480 R N 6.413 126.528 120.500 -0.642 0.000 2.686 480 R HA 0.316 4.154 4.340 -0.837 0.000 0.283 480 R C -0.759 175.114 176.300 -0.711 0.000 0.978 480 R CA -1.203 54.615 56.100 -0.470 0.000 0.897 480 R CB 1.695 31.953 30.300 -0.071 0.000 1.192 480 R HN 0.884 nan 8.270 nan 0.000 0.457 481 M N 4.454 123.756 119.600 -0.497 0.000 2.240 481 M HA 0.019 3.997 4.480 -0.837 0.000 0.346 481 M C -1.579 174.730 176.300 0.016 0.000 1.236 481 M CA -0.316 54.832 55.300 -0.253 0.000 0.986 481 M CB 0.167 32.557 32.600 -0.350 0.000 1.786 481 M HN 0.187 nan 8.290 nan 0.000 0.457 482 P HA 0.005 nan 4.420 nan 0.000 0.273 482 P C -0.580 176.428 177.300 -0.487 0.000 1.250 482 P CA -0.572 62.388 63.100 -0.234 0.000 0.793 482 P CB 0.471 32.088 31.700 -0.138 0.000 1.011 483 C N 2.509 121.314 119.300 -0.825 0.000 2.592 483 C HA 0.119 4.077 4.460 -0.837 0.000 0.408 483 C C -1.847 173.005 174.990 -0.231 0.000 1.436 483 C CA -0.818 57.826 59.018 -0.623 0.000 1.595 483 C CB -1.766 25.738 27.740 -0.394 0.000 2.487 483 C HN 0.413 nan 8.230 nan 0.000 0.610 484 P HA 0.177 nan 4.420 nan 0.000 0.267 484 P C -2.430 174.849 177.300 -0.036 0.000 1.200 484 P CA -0.511 62.557 63.100 -0.053 0.000 0.772 484 P CB -0.094 31.594 31.700 -0.019 0.000 0.855 485 P HA -0.060 nan 4.420 nan 0.000 0.264 485 P C 0.218 177.525 177.300 0.013 0.000 1.183 485 P CA 0.739 63.834 63.100 -0.009 0.000 0.763 485 P CB 0.053 31.749 31.700 -0.007 0.000 0.807 486 E N -1.968 118.247 120.200 0.025 0.000 3.916 486 E HA -0.255 3.593 4.350 -0.837 0.000 0.331 486 E C 0.075 176.727 176.600 0.087 0.000 0.729 486 E CA 0.466 56.900 56.400 0.057 0.000 1.222 486 E CB -1.781 27.957 29.700 0.063 0.000 1.633 486 E HN 0.523 nan 8.360 nan 0.000 0.437 487 C N 2.231 121.569 119.300 0.062 0.000 2.499 487 C HA 0.391 4.349 4.460 -0.837 0.000 0.386 487 C C -2.038 173.013 174.990 0.101 0.000 1.293 487 C CA -1.602 57.463 59.018 0.079 0.000 1.884 487 C CB -0.160 27.605 27.740 0.042 0.000 2.509 487 C HN 0.032 nan 8.230 nan 0.000 0.566 488 P HA 0.260 nan 4.420 nan 0.000 0.269 488 P C 0.668 178.058 177.300 0.150 0.000 1.209 488 P CA 0.623 63.822 63.100 0.167 0.000 0.776 488 P CB 0.479 32.325 31.700 0.245 0.000 0.876 489 E N 1.548 121.820 120.200 0.121 0.000 2.153 489 E HA -0.224 3.624 4.350 -0.837 0.000 0.194 489 E C 1.940 178.622 176.600 0.137 0.000 0.988 489 E CA 1.994 58.468 56.400 0.124 0.000 0.811 489 E CB -1.453 28.300 29.700 0.088 0.000 0.746 489 E HN 0.591 nan 8.360 nan 0.000 0.466 490 S N 0.079 115.870 115.700 0.151 0.000 2.370 490 S HA -0.141 3.826 4.470 -0.837 0.000 0.226 490 S C 2.150 176.923 174.600 0.287 0.000 1.033 490 S CA 1.540 59.863 58.200 0.205 0.000 1.011 490 S CB -0.390 62.928 63.200 0.196 0.000 0.852 490 S HN 0.450 nan 8.310 nan 0.000 0.457 491 L N 1.453 122.854 121.223 0.296 0.000 2.109 491 L HA 0.013 3.851 4.340 -0.837 0.000 0.207 491 L C 2.646 179.520 176.870 0.006 0.000 1.086 491 L CA 1.983 56.920 54.840 0.163 0.000 0.760 491 L CB -0.845 41.235 42.059 0.036 0.000 0.910 491 L HN 0.556 nan 8.230 nan 0.000 0.437 492 H N -0.867 118.168 119.070 -0.058 0.000 2.389 492 H HA -0.150 3.903 4.556 -0.838 0.000 0.299 492 H C 1.447 176.648 175.328 -0.212 0.000 1.081 492 H CA 1.641 57.603 56.048 -0.144 0.000 1.345 492 H CB 0.233 29.952 29.762 -0.073 0.000 1.393 492 H HN 0.363 nan 8.280 nan 0.000 0.520 493 D N 1.057 121.318 120.400 -0.231 0.000 2.116 493 D HA -0.179 3.959 4.640 -0.837 0.000 0.193 493 D C 2.459 178.524 176.300 -0.392 0.000 0.998 493 D CA 0.845 54.670 54.000 -0.291 0.000 0.836 493 D CB -0.537 40.196 40.800 -0.112 0.000 0.951 493 D HN 0.304 nan 8.370 nan 0.000 0.449 494 L N 0.522 121.537 121.223 -0.345 0.000 1.997 494 L HA -0.229 3.609 4.340 -0.837 0.000 0.216 494 L C 2.462 178.995 176.870 -0.562 0.000 1.074 494 L CA 1.676 56.252 54.840 -0.439 0.000 0.763 494 L CB -0.441 41.372 42.059 -0.410 0.000 0.890 494 L HN 0.029 nan 8.230 nan 0.000 0.434 495 M N -2.006 117.172 119.600 -0.704 0.000 2.073 495 M HA -0.342 3.636 4.480 -0.837 0.000 0.258 495 M C 2.410 177.691 176.300 -1.699 0.000 1.070 495 M CA 2.244 56.786 55.300 -1.264 0.000 1.103 495 M CB -0.946 30.862 32.600 -1.319 0.000 1.321 495 M HN 0.417 nan 8.290 nan 0.000 0.405 496 C N 0.112 118.696 119.300 -1.193 0.000 2.425 496 C HA -0.157 3.800 4.460 -0.837 0.000 0.277 496 C C 2.678 177.393 174.990 -0.457 0.000 1.280 496 C CA 0.888 59.491 59.018 -0.691 0.000 1.744 496 C CB -1.149 26.289 27.740 -0.503 0.000 1.989 496 C HN 0.568 nan 8.230 nan 0.000 0.491 497 Q N -0.724 118.805 119.800 -0.451 0.000 2.112 497 Q HA -0.246 3.592 4.340 -0.837 0.000 0.206 497 Q C 2.233 178.039 176.000 -0.323 0.000 0.987 497 Q CA 1.967 57.566 55.803 -0.340 0.000 0.858 497 Q CB -0.315 28.214 28.738 -0.349 0.000 0.905 497 Q HN 0.711 nan 8.270 nan 0.000 0.420 498 C N -0.927 118.093 119.300 -0.466 0.000 2.456 498 C HA -0.076 3.881 4.460 -0.837 0.000 0.279 498 C C 1.178 175.988 174.990 -0.300 0.000 1.427 498 C CA -0.072 58.716 59.018 -0.383 0.000 1.778 498 C CB -0.765 26.693 27.740 -0.470 0.000 1.842 498 C HN 0.626 nan 8.230 nan 0.000 0.531 499 W N 0.710 121.701 121.300 -0.516 0.000 3.123 499 W HA 0.329 4.479 4.660 -0.850 0.000 0.383 499 W C 0.750 177.105 176.519 -0.273 0.000 1.102 499 W CA -1.043 55.738 57.345 -0.941 0.000 1.865 499 W CB -0.937 27.863 29.460 -1.100 0.000 1.111 499 W HN 0.253 nan 8.180 nan 0.000 0.621 500 R N 1.713 122.265 120.500 0.085 0.000 2.537 500 R HA -0.091 3.747 4.340 -0.837 0.000 0.281 500 R C 1.748 178.215 176.300 0.278 0.000 0.988 500 R CA 0.386 56.566 56.100 0.134 0.000 1.077 500 R CB 0.665 30.986 30.300 0.035 0.000 0.932 500 R HN 0.009 nan 8.270 nan 0.000 0.409 501 K N 1.778 122.320 120.400 0.236 0.000 2.127 501 K HA -0.231 3.587 4.320 -0.837 0.000 0.208 501 K C 0.251 176.934 176.600 0.138 0.000 1.047 501 K CA 1.596 58.004 56.287 0.201 0.000 0.927 501 K CB 0.113 32.686 32.500 0.122 0.000 0.716 501 K HN 0.478 nan 8.250 nan 0.000 0.450 502 D N -0.082 120.382 120.400 0.106 0.000 2.411 502 D HA 0.103 4.241 4.640 -0.837 0.000 0.225 502 D C -1.971 174.370 176.300 0.068 0.000 1.156 502 D CA -2.356 51.684 54.000 0.066 0.000 0.874 502 D CB 1.575 42.398 40.800 0.037 0.000 1.034 502 D HN -0.022 nan 8.370 nan 0.000 0.502 503 P HA -0.168 nan 4.420 nan 0.000 0.217 503 P C 1.110 178.433 177.300 0.039 0.000 1.151 503 P CA 0.890 64.032 63.100 0.070 0.000 0.849 503 P CB 0.477 32.203 31.700 0.044 0.000 0.787 504 E N -0.808 119.404 120.200 0.020 0.000 2.216 504 E HA -0.134 3.714 4.350 -0.837 0.000 0.192 504 E C 1.324 177.909 176.600 -0.024 0.000 0.988 504 E CA 0.769 57.169 56.400 -0.001 0.000 0.834 504 E CB -0.016 29.685 29.700 0.000 0.000 0.772 504 E HN 0.124 nan 8.360 nan 0.000 0.479 505 E N 0.255 120.442 120.200 -0.021 0.000 2.489 505 E HA 0.062 3.910 4.350 -0.837 0.000 0.193 505 E C 0.046 176.593 176.600 -0.088 0.000 1.057 505 E CA 0.089 56.459 56.400 -0.051 0.000 0.866 505 E CB 0.040 29.721 29.700 -0.032 0.000 0.916 505 E HN -0.040 nan 8.360 nan 0.000 0.500 506 R N 0.862 121.319 120.500 -0.072 0.000 2.539 506 R HA 0.224 4.062 4.340 -0.837 0.000 0.275 506 R C -2.225 173.964 176.300 -0.186 0.000 1.077 506 R CA -1.572 54.460 56.100 -0.114 0.000 1.097 506 R CB 0.266 30.542 30.300 -0.039 0.000 1.018 506 R HN -0.046 nan 8.270 nan 0.000 0.483 507 P HA 0.072 nan 4.420 nan 0.000 0.274 507 P C -0.545 176.600 177.300 -0.259 0.000 1.256 507 P CA -0.447 62.468 63.100 -0.308 0.000 0.795 507 P CB 0.575 32.064 31.700 -0.352 0.000 1.038 508 T N -2.516 111.939 114.554 -0.164 0.000 2.770 508 T HA 0.254 4.102 4.350 -0.837 0.000 0.281 508 T C 0.771 175.364 174.700 -0.179 0.000 0.981 508 T CA -0.015 62.008 62.100 -0.127 0.000 0.955 508 T CB -0.093 68.776 68.868 0.002 0.000 1.060 508 T HN 0.066 nan 8.240 nan 0.000 0.531 509 F N -0.067 119.853 119.950 -0.050 0.000 2.367 509 F HA 0.162 4.197 4.527 -0.821 0.000 0.298 509 F C 2.677 178.430 175.800 -0.077 0.000 1.094 509 F CA 0.822 58.742 58.000 -0.132 0.000 1.409 509 F CB -0.358 38.554 39.000 -0.146 0.000 1.064 509 F HN 0.785 nan 8.300 nan 0.000 0.528 510 E N -0.386 119.902 120.200 0.148 0.000 2.077 510 E HA -0.296 3.552 4.350 -0.837 0.000 0.193 510 E C 2.195 178.851 176.600 0.093 0.000 0.989 510 E CA 1.419 57.883 56.400 0.107 0.000 0.800 510 E CB -0.406 29.354 29.700 0.100 0.000 0.746 510 E HN 0.526 nan 8.360 nan 0.000 0.452 511 Y N 1.126 121.422 120.300 -0.006 0.000 2.145 511 Y HA -0.207 3.839 4.550 -0.841 0.000 0.286 511 Y C 2.106 178.012 175.900 0.009 0.000 1.145 511 Y CA 1.770 59.865 58.100 -0.009 0.000 1.148 511 Y CB -0.250 38.174 38.460 -0.061 0.000 0.981 511 Y HN 0.001 nan 8.280 nan 0.000 0.507 512 L N 0.388 121.635 121.223 0.042 0.000 2.046 512 L HA -0.250 3.588 4.340 -0.837 0.000 0.208 512 L C 2.731 179.602 176.870 0.002 0.000 1.077 512 L CA 1.898 56.717 54.840 -0.036 0.000 0.747 512 L CB -0.857 41.088 42.059 -0.190 0.000 0.896 512 L HN 0.326 nan 8.230 nan 0.000 0.432 513 Q N 0.314 120.115 119.800 0.001 0.000 2.077 513 Q HA -0.280 3.557 4.340 -0.837 0.000 0.206 513 Q C 2.241 178.252 176.000 0.019 0.000 0.989 513 Q CA 2.252 58.073 55.803 0.031 0.000 0.853 513 Q CB -0.150 28.614 28.738 0.042 0.000 0.907 513 Q HN 0.520 nan 8.270 nan 0.000 0.418 514 A N -0.253 122.552 122.820 -0.026 0.000 1.968 514 A HA -0.106 3.712 4.320 -0.837 0.000 0.217 514 A C 1.786 179.324 177.584 -0.077 0.000 1.169 514 A CA 0.946 52.953 52.037 -0.051 0.000 0.638 514 A CB -0.723 18.236 19.000 -0.069 0.000 0.812 514 A HN 0.639 nan 8.150 nan 0.000 0.446 515 F N 0.287 120.058 119.950 -0.299 0.000 2.206 515 F HA 0.014 4.037 4.527 -0.839 0.000 0.298 515 F C 1.726 177.474 175.800 -0.087 0.000 1.090 515 F CA 1.352 59.178 58.000 -0.290 0.000 1.323 515 F CB -0.101 38.603 39.000 -0.492 0.000 1.028 515 F HN 0.116 nan 8.300 nan 0.000 0.492 516 L N 0.067 121.343 121.223 0.088 0.000 2.095 516 L HA -0.108 3.730 4.340 -0.837 0.000 0.204 516 L C 2.334 179.191 176.870 -0.022 0.000 1.080 516 L CA 1.273 56.127 54.840 0.022 0.000 0.759 516 L CB -0.742 41.385 42.059 0.113 0.000 0.914 516 L HN 0.084 nan 8.230 nan 0.000 0.439 517 E N 0.111 120.313 120.200 0.003 0.000 2.118 517 E HA -0.231 3.616 4.350 -0.837 0.000 0.195 517 E C 0.870 177.469 176.600 -0.001 0.000 0.992 517 E CA 1.369 57.778 56.400 0.016 0.000 0.804 517 E CB 0.018 29.729 29.700 0.018 0.000 0.741 517 E HN 0.426 nan 8.360 nan 0.000 0.458 518 D N -1.281 119.077 120.400 -0.070 0.000 2.369 518 D HA -0.005 4.133 4.640 -0.837 0.000 0.211 518 D C 0.924 177.114 176.300 -0.184 0.000 1.077 518 D CA -0.095 53.845 54.000 -0.099 0.000 0.842 518 D CB 0.015 40.736 40.800 -0.132 0.000 0.947 518 D HN 0.145 nan 8.370 nan 0.000 0.509 519 Y N 0.406 120.450 120.300 -0.427 0.000 2.151 519 Y HA -0.284 3.767 4.550 -0.832 0.000 0.284 519 Y C 1.333 176.855 175.900 -0.630 0.000 1.166 519 Y CA 1.700 59.372 58.100 -0.713 0.000 1.163 519 Y CB -0.269 37.648 38.460 -0.905 0.000 0.974 519 Y HN -0.077 nan 8.280 nan 0.000 0.511 520 F N -1.277 118.627 119.950 -0.078 0.000 2.748 520 F HA -0.045 3.978 4.527 -0.839 0.000 0.299 520 F C 2.101 177.829 175.800 -0.120 0.000 1.154 520 F CA 1.281 59.214 58.000 -0.112 0.000 1.446 520 F CB -0.420 38.565 39.000 -0.025 0.000 1.112 520 F HN -0.038 nan 8.300 nan 0.000 0.584 521 T N -2.246 112.284 114.554 -0.040 0.000 3.044 521 T HA -0.016 3.832 4.350 -0.837 0.000 0.237 521 T C 2.078 176.708 174.700 -0.116 0.000 1.001 521 T CA 0.997 63.070 62.100 -0.045 0.000 1.160 521 T CB -0.107 68.748 68.868 -0.021 0.000 0.889 521 T HN 0.018 nan 8.240 nan 0.000 0.442 522 S N 1.161 116.750 115.700 -0.184 0.000 2.425 522 S HA 0.013 3.981 4.470 -0.837 0.000 0.225 522 S C 1.987 176.427 174.600 -0.267 0.000 1.024 522 S CA 0.975 59.058 58.200 -0.194 0.000 0.951 522 S CB -0.111 62.974 63.200 -0.190 0.000 0.796 522 S HN 0.499 nan 8.310 nan 0.000 0.498 523 T N 0.543 114.818 114.554 -0.465 0.000 3.114 523 T HA 0.195 4.043 4.350 -0.837 0.000 0.240 523 T C 0.269 174.642 174.700 -0.544 0.000 0.983 523 T CA 0.189 61.946 62.100 -0.572 0.000 1.151 523 T CB 0.194 68.460 68.868 -1.003 0.000 0.974 523 T HN 0.064 nan 8.240 nan 0.000 0.442 524 E N 1.941 121.717 120.200 -0.706 0.000 3.568 524 E HA 0.220 4.068 4.350 -0.837 0.000 0.213 524 E C -2.196 174.352 176.600 -0.087 0.000 1.197 524 E CA -1.610 54.576 56.400 -0.356 0.000 1.126 524 E CB 1.407 30.907 29.700 -0.333 0.000 1.285 524 E HN 0.311 nan 8.360 nan 0.000 0.418 525 P HA -0.029 nan 4.420 nan 0.000 0.241 525 P C 0.684 178.030 177.300 0.078 0.000 1.191 525 P CA 0.620 63.739 63.100 0.032 0.000 0.771 525 P CB 0.553 32.246 31.700 -0.012 0.000 0.929 526 Q N -1.311 118.533 119.800 0.073 0.000 2.247 526 Q HA 0.051 3.888 4.340 -0.837 0.000 0.204 526 Q C 0.012 176.075 176.000 0.105 0.000 0.872 526 Q CA -0.648 55.194 55.803 0.065 0.000 0.951 526 Q CB -0.109 28.647 28.738 0.030 0.000 1.099 526 Q HN 0.261 nan 8.270 nan 0.000 0.501 527 Y N 1.974 122.324 120.300 0.082 0.000 2.717 527 Y HA -0.034 4.015 4.550 -0.835 0.000 0.330 527 Y C -0.363 175.583 175.900 0.077 0.000 1.217 527 Y CA 0.405 58.584 58.100 0.131 0.000 1.506 527 Y CB 0.345 38.988 38.460 0.306 0.000 1.268 527 Y HN -0.048 nan 8.280 nan 0.000 0.561 528 Q N 8.065 127.443 119.800 -0.703 0.000 2.337 528 Q HA 0.496 4.333 4.340 -0.837 0.000 0.270 528 Q C -2.570 172.843 176.000 -0.979 0.000 1.043 528 Q CA -2.380 52.992 55.803 -0.718 0.000 0.794 528 Q CB 1.765 30.328 28.738 -0.293 0.000 1.281 528 Q HN 0.495 nan 8.270 nan 0.000 0.446 529 P HA 0.250 nan 4.420 nan 0.000 0.269 529 P C -0.519 176.690 177.300 -0.152 0.000 1.217 529 P CA -0.075 62.831 63.100 -0.324 0.000 0.783 529 P CB 0.772 32.418 31.700 -0.090 0.000 0.898 530 G N 0.130 108.916 108.800 -0.023 0.000 3.251 530 G HA2 0.185 3.643 3.960 -0.837 0.000 0.248 530 G HA3 0.185 3.643 3.960 -0.837 0.000 0.248 530 G C 0.405 175.315 174.900 0.017 0.000 1.320 530 G CA -0.325 44.773 45.100 -0.004 0.000 0.982 530 G HN 0.364 nan 8.290 nan 0.000 0.575 531 E N -0.111 120.098 120.200 0.015 0.000 2.106 531 E HA -0.076 3.772 4.350 -0.837 0.000 0.192 531 E C 1.426 178.036 176.600 0.017 0.000 0.984 531 E CA 0.955 57.362 56.400 0.012 0.000 0.806 531 E CB 0.164 29.866 29.700 0.003 0.000 0.750 531 E HN 0.398 nan 8.360 nan 0.000 0.458 532 N N -0.858 117.858 118.700 0.028 0.000 2.382 532 N HA 0.150 4.388 4.740 -0.837 0.000 0.200 532 N C 0.641 176.185 175.510 0.057 0.000 1.122 532 N CA 0.142 53.208 53.050 0.026 0.000 0.870 532 N CB 1.529 40.023 38.487 0.011 0.000 1.176 532 N HN 0.011 nan 8.380 nan 0.000 0.474 533 L N 0.000 121.281 121.223 0.096 0.000 2.949 533 L HA 0.000 3.838 4.340 -0.837 0.000 0.249 533 L CA 0.000 54.933 54.840 0.155 0.000 0.813 533 L CB 0.000 42.149 42.059 0.150 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502