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 1x2j_1_A DATA FIRST_RESID 324 DATA SEQUENCE VGRLIYTAGG YFRQSLSYLE AYNPSNGSWL RLADLQVPRS GLAGCVVGGL DATA SEQUENCE LYAVGGRNNS PDGNTDSSAL DCYNPMTNQW SPCASMSVPR NRIGVGVIDG DATA SEQUENCE HIYAVGGSHG CIHHSSVERY EPERDEWHLV APMLTRRIGV GVAVLNRLLY DATA SEQUENCE AVGGFDGTNR LNSAECYYPE RNEWRMITPM NTIRSGAGVC VLHNCIYAAG DATA SEQUENCE GYDGQDQLNS VERYDVETET WTFVAPMRHH RSALGITVHQ GKIYVLGGYD DATA SEQUENCE GHTFLDSVEC YDPDSDTWSE VTRMTSGRSG VGVAVTMEPC 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 324 V HA 0.000 nan 4.120 nan 0.000 0.244 324 V C 0.000 176.196 176.094 0.170 0.000 1.182 324 V CA 0.000 62.443 62.300 0.239 0.000 1.235 324 V CB 0.000 31.900 31.823 0.128 0.000 1.184 325 G N 0.451 109.365 108.800 0.189 0.000 3.355 325 G HA2 0.414 4.374 3.960 0.000 0.000 0.198 325 G HA3 0.414 4.374 3.960 0.000 0.000 0.198 325 G C 0.375 175.331 174.900 0.092 0.000 1.540 325 G CA 1.166 46.332 45.100 0.111 0.000 0.796 325 G HN 0.713 nan 8.290 nan 0.000 0.900 326 R N -1.742 118.789 120.500 0.051 0.000 2.877 326 R HA 0.178 4.518 4.340 0.000 0.000 0.029 326 R C -0.800 175.370 176.300 -0.217 0.000 0.821 326 R CA 0.394 56.478 56.100 -0.027 0.000 3.219 326 R CB -0.737 29.565 30.300 0.002 0.000 0.878 326 R HN 0.223 nan 8.270 nan 0.000 0.549 327 L N 1.881 123.000 121.223 -0.174 0.000 2.333 327 L HA 0.616 4.956 4.340 0.000 0.000 0.269 327 L C -0.091 176.622 176.870 -0.261 0.000 1.010 327 L CA -1.007 53.625 54.840 -0.347 0.000 0.818 327 L CB 1.978 43.766 42.059 -0.450 0.000 1.306 327 L HN 0.094 nan 8.230 nan 0.000 0.430 328 I N 1.665 122.018 120.570 -0.361 0.000 2.312 328 I HA 0.207 4.377 4.170 0.000 0.000 0.291 328 I C -0.904 175.157 176.117 -0.094 0.000 1.031 328 I CA -0.288 60.914 61.300 -0.165 0.000 1.293 328 I CB 0.506 38.375 38.000 -0.217 0.000 1.403 328 I HN 0.356 nan 8.210 nan 0.000 0.484 329 Y N 4.112 124.410 120.300 -0.003 0.000 2.323 329 Y HA 0.339 4.890 4.550 0.000 0.000 0.331 329 Y C 0.721 176.702 175.900 0.135 0.000 1.092 329 Y CA -0.352 57.785 58.100 0.062 0.000 1.150 329 Y CB 1.762 40.238 38.460 0.027 0.000 1.200 329 Y HN 0.366 nan 8.280 nan 0.000 0.472 330 T N 2.749 117.505 114.554 0.337 0.000 2.812 330 T HA 0.826 5.176 4.350 0.000 0.000 0.282 330 T C -1.063 173.803 174.700 0.277 0.000 0.990 330 T CA -0.594 61.684 62.100 0.296 0.000 0.960 330 T CB 0.256 69.307 68.868 0.304 0.000 0.948 330 T HN 0.774 nan 8.240 nan 0.000 0.438 331 A N 3.596 126.562 122.820 0.244 0.000 2.331 331 A HA 0.911 5.231 4.320 0.000 0.000 0.320 331 A C 0.921 178.584 177.584 0.133 0.000 1.138 331 A CA 0.155 52.324 52.037 0.221 0.000 0.790 331 A CB 0.656 19.817 19.000 0.267 0.000 1.206 331 A HN 1.942 nan 8.150 nan 0.000 0.470 332 G N 1.103 109.945 108.800 0.069 0.000 2.569 332 G HA2 0.483 4.443 3.960 0.000 0.000 0.259 332 G HA3 0.483 4.443 3.960 0.000 0.000 0.259 332 G C 1.190 176.087 174.900 -0.006 0.000 1.263 332 G CA 0.640 45.729 45.100 -0.018 0.000 0.928 332 G HN 3.126 nan 8.290 nan 0.000 0.572 333 G N -2.702 106.103 108.800 0.008 0.000 2.373 333 G HA2 0.552 4.512 3.960 0.000 0.000 0.634 333 G HA3 0.552 4.512 3.960 0.000 0.000 0.634 333 G C -0.959 173.992 174.900 0.084 0.000 1.267 333 G CA 0.359 45.500 45.100 0.069 0.000 1.008 333 G HN 2.400 nan 8.290 nan 0.000 0.497 334 Y N -0.598 119.688 120.300 -0.022 0.000 2.470 334 Y HA 0.717 5.267 4.550 0.000 0.000 0.341 334 Y C -1.498 174.354 175.900 -0.079 0.000 1.021 334 Y CA -1.475 56.580 58.100 -0.075 0.000 1.025 334 Y CB 2.057 40.485 38.460 -0.053 0.000 1.266 334 Y HN 1.245 nan 8.280 nan 0.000 0.448 335 F N 7.665 126.990 119.950 -1.042 0.000 3.240 335 F HA 0.426 4.953 4.527 0.000 0.000 0.370 335 F C -0.045 175.117 175.800 -1.063 0.000 1.271 335 F CA -0.948 56.416 58.000 -1.060 0.000 1.224 335 F CB 0.434 39.119 39.000 -0.525 0.000 1.624 335 F HN 0.822 nan 8.300 nan 0.000 0.658 336 R N 1.531 120.992 120.500 -1.732 0.000 2.147 336 R HA -0.224 4.116 4.340 0.000 0.000 0.158 336 R C -0.252 175.519 176.300 -0.883 0.000 0.870 336 R CA 1.868 57.304 56.100 -1.108 0.000 1.862 336 R CB -1.001 28.762 30.300 -0.896 0.000 0.805 336 R HN 0.755 nan 8.270 nan 0.000 0.659 337 Q N 0.324 119.556 119.800 -0.948 0.000 2.648 337 Q HA 0.635 4.975 4.340 0.000 0.000 0.300 337 Q C -1.244 174.525 176.000 -0.384 0.000 0.954 337 Q CA -0.882 54.648 55.803 -0.454 0.000 0.757 337 Q CB 1.811 30.396 28.738 -0.254 0.000 1.482 337 Q HN 0.009 nan 8.270 nan 0.000 0.437 338 S N 0.578 116.247 115.700 -0.052 0.000 2.579 338 S HA 0.358 4.828 4.470 0.000 0.000 0.275 338 S C -0.054 174.431 174.600 -0.191 0.000 1.345 338 S CA -0.333 57.848 58.200 -0.032 0.000 1.031 338 S CB 0.057 63.260 63.200 0.004 0.000 0.892 338 S HN 0.356 nan 8.310 nan 0.000 0.529 339 L N 1.578 122.653 121.223 -0.248 0.000 2.330 339 L HA 0.494 4.834 4.340 0.000 0.000 0.271 339 L C 0.836 177.482 176.870 -0.374 0.000 1.013 339 L CA -0.571 53.986 54.840 -0.472 0.000 0.816 339 L CB 1.801 43.404 42.059 -0.761 0.000 1.287 339 L HN 0.780 nan 8.230 nan 0.000 0.435 340 S N -1.326 114.139 115.700 -0.391 0.000 2.593 340 S HA 0.254 4.724 4.470 0.000 0.000 0.236 340 S C 0.151 174.740 174.600 -0.018 0.000 0.991 340 S CA -0.608 57.483 58.200 -0.181 0.000 0.963 340 S CB -0.418 62.715 63.200 -0.111 0.000 0.865 340 S HN 0.423 nan 8.310 nan 0.000 0.488 341 Y N 1.379 121.676 120.300 -0.005 0.000 2.597 341 Y HA 0.404 4.954 4.550 0.000 0.000 0.336 341 Y C 0.071 176.017 175.900 0.076 0.000 1.216 341 Y CA -1.095 57.021 58.100 0.026 0.000 1.463 341 Y CB 0.369 38.832 38.460 0.004 0.000 1.303 341 Y HN 0.178 nan 8.280 nan 0.000 0.576 342 L N 4.035 125.428 121.223 0.283 0.000 2.372 342 L HA 0.453 4.793 4.340 0.000 0.000 0.273 342 L C -1.143 175.841 176.870 0.190 0.000 0.989 342 L CA -0.525 54.467 54.840 0.254 0.000 0.841 342 L CB 1.386 43.603 42.059 0.264 0.000 1.225 342 L HN 0.663 nan 8.230 nan 0.000 0.414 343 E N 3.380 123.708 120.200 0.213 0.000 2.343 343 E HA 0.880 5.230 4.350 0.000 0.000 0.270 343 E C -1.410 175.334 176.600 0.240 0.000 0.895 343 E CA -1.149 55.384 56.400 0.221 0.000 0.767 343 E CB 2.273 32.099 29.700 0.211 0.000 1.248 343 E HN 0.694 nan 8.360 nan 0.000 0.440 344 A N 1.864 124.758 122.820 0.124 0.000 2.374 344 A HA 0.505 4.825 4.320 0.000 0.000 0.305 344 A C -1.958 175.422 177.584 -0.341 0.000 1.053 344 A CA -0.532 51.322 52.037 -0.305 0.000 0.726 344 A CB 0.781 19.239 19.000 -0.904 0.000 1.229 344 A HN 0.602 nan 8.150 nan 0.000 0.431 345 Y N 2.852 122.637 120.300 -0.858 0.000 2.360 345 Y HA 0.575 5.125 4.550 0.000 0.000 0.337 345 Y C -0.313 175.129 175.900 -0.763 0.000 1.039 345 Y CA -1.146 56.188 58.100 -1.277 0.000 1.109 345 Y CB 1.420 38.736 38.460 -1.907 0.000 1.201 345 Y HN 0.632 nan 8.280 nan 0.000 0.458 346 N N 7.724 125.625 118.700 -1.332 0.000 2.501 346 N HA 0.328 5.068 4.740 0.000 0.000 0.245 346 N C -2.408 172.376 175.510 -1.210 0.000 0.974 346 N CA -2.481 49.990 53.050 -0.965 0.000 0.941 346 N CB 1.827 39.987 38.487 -0.546 0.000 1.122 346 N HN 0.423 nan 8.380 nan 0.000 0.507 347 P HA 0.000 nan 4.420 nan 0.000 0.222 347 P C 0.912 178.076 177.300 -0.227 0.000 1.147 347 P CA 0.869 63.670 63.100 -0.498 0.000 0.790 347 P CB 0.476 32.128 31.700 -0.080 0.000 0.780 348 S N 0.090 115.661 115.700 -0.216 0.000 2.402 348 S HA -0.099 4.371 4.470 0.000 0.000 0.229 348 S C 1.374 175.909 174.600 -0.109 0.000 1.021 348 S CA 1.558 59.694 58.200 -0.105 0.000 0.974 348 S CB -0.672 62.476 63.200 -0.086 0.000 0.800 348 S HN 0.387 nan 8.310 nan 0.000 0.484 349 N N -1.010 117.582 118.700 -0.179 0.000 2.143 349 N HA 0.251 4.991 4.740 0.000 0.000 0.222 349 N C 0.800 176.250 175.510 -0.099 0.000 1.264 349 N CA 0.619 53.600 53.050 -0.115 0.000 0.897 349 N CB 0.000 38.428 38.487 -0.099 0.000 1.092 349 N HN 0.252 nan 8.380 nan 0.000 0.516 350 G N 0.129 108.827 108.800 -0.170 0.000 2.179 350 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 350 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 350 G C 0.093 175.010 174.900 0.029 0.000 0.977 350 G CA 0.568 45.675 45.100 0.011 0.000 0.641 350 G HN 0.953 nan 8.290 nan 0.000 0.533 351 S N -1.052 114.558 115.700 -0.151 0.000 2.632 351 S HA 0.727 5.197 4.470 0.000 0.000 0.271 351 S C -0.398 174.134 174.600 -0.113 0.000 1.260 351 S CA -0.551 57.625 58.200 -0.041 0.000 1.010 351 S CB 1.574 64.742 63.200 -0.054 0.000 0.965 351 S HN 0.486 nan 8.310 nan 0.000 0.534 352 W N 0.738 122.060 121.300 0.036 0.000 2.666 352 W HA 0.666 5.326 4.660 -0.000 0.000 0.334 352 W C -0.857 175.642 176.519 -0.033 0.000 1.051 352 W CA -0.838 56.522 57.345 0.025 0.000 1.224 352 W CB 1.629 31.114 29.460 0.042 0.000 1.405 352 W HN 0.519 nan 8.180 nan 0.000 0.513 353 L N 2.876 124.223 121.223 0.207 0.000 2.346 353 L HA 0.583 4.923 4.340 0.000 0.000 0.276 353 L C -0.028 176.909 176.870 0.112 0.000 1.006 353 L CA -1.259 53.641 54.840 0.100 0.000 0.817 353 L CB 1.940 44.006 42.059 0.011 0.000 1.272 353 L HN 0.328 nan 8.230 nan 0.000 0.421 354 R N 2.860 123.404 120.500 0.072 0.000 2.265 354 R HA 0.705 5.046 4.340 0.000 0.000 0.319 354 R C -1.081 175.261 176.300 0.071 0.000 1.006 354 R CA -0.246 55.885 56.100 0.053 0.000 0.880 354 R CB 0.790 31.090 30.300 -0.000 0.000 1.077 354 R HN 0.584 nan 8.270 nan 0.000 0.454 355 L N 2.163 123.441 121.223 0.091 0.000 2.343 355 L HA 0.647 4.987 4.340 0.000 0.000 0.264 355 L C -0.021 176.947 176.870 0.164 0.000 1.050 355 L CA -1.578 53.331 54.840 0.116 0.000 0.956 355 L CB 1.000 43.105 42.059 0.077 0.000 1.576 355 L HN 0.712 nan 8.230 nan 0.000 0.521 356 A N 0.349 123.309 122.820 0.232 0.000 2.546 356 A HA 0.112 4.432 4.320 0.000 0.000 0.243 356 A C -0.605 177.234 177.584 0.426 0.000 1.063 356 A CA -0.205 52.029 52.037 0.328 0.000 0.757 356 A CB -0.437 18.824 19.000 0.436 0.000 0.991 356 A HN 0.567 nan 8.150 nan 0.000 0.503 357 D N 1.296 121.870 120.400 0.290 0.000 2.399 357 D HA 0.280 4.920 4.640 0.000 0.000 0.241 357 D C 0.621 176.945 176.300 0.039 0.000 1.133 357 D CA 0.224 54.340 54.000 0.193 0.000 0.890 357 D CB 0.399 41.265 40.800 0.110 0.000 1.201 357 D HN 0.469 nan 8.370 nan 0.000 0.432 358 L N 1.726 122.798 121.223 -0.251 0.000 2.499 358 L HA -0.082 4.258 4.340 0.000 0.000 0.281 358 L C 1.986 178.629 176.870 -0.378 0.000 1.234 358 L CA 0.296 54.676 54.840 -0.766 0.000 0.839 358 L CB 0.268 41.968 42.059 -0.599 0.000 1.104 358 L HN 0.487 nan 8.230 nan 0.000 0.500 359 Q N 1.280 120.848 119.800 -0.387 0.000 2.124 359 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 359 Q C -0.390 175.524 176.000 -0.144 0.000 0.977 359 Q CA 0.891 56.593 55.803 -0.169 0.000 0.850 359 Q CB 0.404 29.070 28.738 -0.120 0.000 0.901 359 Q HN 0.514 nan 8.270 nan 0.000 0.429 360 V N 1.842 121.643 119.914 -0.189 0.000 2.638 360 V HA 0.367 4.487 4.120 0.000 0.000 0.306 360 V C -2.459 173.539 176.094 -0.161 0.000 1.052 360 V CA -2.104 60.111 62.300 -0.141 0.000 0.885 360 V CB 1.600 33.353 31.823 -0.118 0.000 0.999 360 V HN 0.118 nan 8.190 nan 0.000 0.424 361 P HA 0.322 nan 4.420 nan 0.000 0.268 361 P C -0.816 176.414 177.300 -0.117 0.000 1.205 361 P CA -0.124 62.890 63.100 -0.143 0.000 0.771 361 P CB 0.364 31.985 31.700 -0.132 0.000 0.858 362 R N 0.422 120.856 120.500 -0.110 0.000 2.604 362 R HA 0.674 5.014 4.340 0.000 0.000 0.270 362 R C -1.255 175.026 176.300 -0.032 0.000 1.052 362 R CA -0.770 55.289 56.100 -0.068 0.000 0.902 362 R CB 1.159 31.415 30.300 -0.074 0.000 1.233 362 R HN 0.450 nan 8.270 nan 0.000 0.455 363 S N -0.468 115.233 115.700 0.002 0.000 2.689 363 S HA 0.715 5.185 4.470 0.000 0.000 0.306 363 S C 0.801 175.410 174.600 0.015 0.000 1.104 363 S CA -0.217 58.005 58.200 0.036 0.000 0.973 363 S CB 1.761 65.014 63.200 0.090 0.000 1.121 363 S HN 1.380 nan 8.310 nan 0.000 0.523 364 G N 0.126 108.944 108.800 0.030 0.000 2.153 364 G HA2 -0.218 3.742 3.960 0.000 0.000 0.252 364 G HA3 -0.218 3.742 3.960 0.000 0.000 0.252 364 G C -0.083 174.841 174.900 0.039 0.000 0.994 364 G CA 0.671 45.786 45.100 0.025 0.000 0.698 364 G HN 1.330 nan 8.290 nan 0.000 0.521 365 L N -2.385 118.868 121.223 0.050 0.000 2.472 365 L HA 0.975 5.315 4.340 0.000 0.000 0.256 365 L C 0.368 177.296 176.870 0.097 0.000 1.111 365 L CA -0.676 54.201 54.840 0.061 0.000 0.800 365 L CB 1.476 43.565 42.059 0.050 0.000 1.286 365 L HN 0.684 nan 8.230 nan 0.000 0.479 366 A N -0.576 122.315 122.820 0.117 0.000 2.413 366 A HA 0.841 5.161 4.320 0.000 0.000 0.307 366 A C -0.283 177.405 177.584 0.173 0.000 1.087 366 A CA -0.126 51.998 52.037 0.146 0.000 0.750 366 A CB 1.400 20.492 19.000 0.153 0.000 1.296 366 A HN 1.035 nan 8.150 nan 0.000 0.423 367 G N -1.027 107.885 108.800 0.187 0.000 2.473 367 G HA2 0.683 4.643 3.960 0.000 0.000 0.321 367 G HA3 0.683 4.643 3.960 0.000 0.000 0.321 367 G C -0.307 174.718 174.900 0.208 0.000 1.200 367 G CA -0.019 45.209 45.100 0.213 0.000 0.963 367 G HN 2.081 nan 8.290 nan 0.000 0.483 368 C N -1.621 117.817 119.300 0.230 0.000 3.321 368 C HA 0.832 5.292 4.460 0.000 0.000 0.329 368 C C -1.072 174.064 174.990 0.243 0.000 1.394 368 C CA -0.880 58.264 59.018 0.210 0.000 1.291 368 C CB 1.151 29.005 27.740 0.189 0.000 1.606 368 C HN 0.737 nan 8.230 nan 0.000 0.463 369 V N 1.102 121.135 119.914 0.198 0.000 2.638 369 V HA 0.810 4.931 4.120 0.000 0.000 0.306 369 V C -0.735 175.472 176.094 0.188 0.000 1.052 369 V CA -0.287 62.131 62.300 0.197 0.000 0.885 369 V CB 1.802 33.682 31.823 0.096 0.000 0.999 369 V HN 0.924 nan 8.190 nan 0.000 0.424 370 V N 2.716 122.789 119.914 0.264 0.000 2.623 370 V HA 0.712 4.832 4.120 0.000 0.000 0.304 370 V C 0.735 176.924 176.094 0.158 0.000 1.054 370 V CA 0.150 62.550 62.300 0.166 0.000 0.882 370 V CB 1.520 33.401 31.823 0.096 0.000 1.002 370 V HN 1.215 nan 8.190 nan 0.000 0.424 371 G N 3.217 112.060 108.800 0.071 0.000 2.283 371 G HA2 0.065 4.025 3.960 0.000 0.000 0.280 371 G HA3 0.065 4.025 3.960 0.000 0.000 0.280 371 G C 1.264 176.179 174.900 0.026 0.000 1.029 371 G CA 1.038 46.164 45.100 0.042 0.000 0.840 371 G HN 2.435 nan 8.290 nan 0.000 0.505 372 G N -2.042 106.771 108.800 0.022 0.000 2.234 372 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 372 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 372 G C 0.479 175.337 174.900 -0.070 0.000 0.987 372 G CA 0.734 45.824 45.100 -0.017 0.000 0.625 372 G HN 1.377 nan 8.290 nan 0.000 0.532 373 L N 0.367 121.554 121.223 -0.061 0.000 2.343 373 L HA 0.739 5.079 4.340 0.000 0.000 0.275 373 L C 0.390 177.128 176.870 -0.220 0.000 1.056 373 L CA -1.214 53.501 54.840 -0.208 0.000 0.804 373 L CB 1.518 43.415 42.059 -0.270 0.000 1.203 373 L HN 0.155 nan 8.230 nan 0.000 0.440 374 L N 2.660 123.681 121.223 -0.336 0.000 2.292 374 L HA 0.417 4.757 4.340 0.000 0.000 0.284 374 L C -1.190 175.528 176.870 -0.253 0.000 1.065 374 L CA 0.269 54.976 54.840 -0.222 0.000 0.806 374 L CB 0.617 42.490 42.059 -0.311 0.000 1.175 374 L HN 0.250 nan 8.230 nan 0.000 0.431 375 Y N 3.625 123.984 120.300 0.097 0.000 2.429 375 Y HA 0.743 5.293 4.550 0.000 0.000 0.342 375 Y C 0.153 176.197 175.900 0.240 0.000 1.004 375 Y CA -0.681 57.527 58.100 0.179 0.000 1.075 375 Y CB 2.044 40.568 38.460 0.106 0.000 1.214 375 Y HN 0.742 nan 8.280 nan 0.000 0.455 376 A N 2.882 125.969 122.820 0.446 0.000 2.303 376 A HA 0.798 5.118 4.320 0.000 0.000 0.320 376 A C -1.421 176.289 177.584 0.209 0.000 1.192 376 A CA -0.627 51.585 52.037 0.291 0.000 0.821 376 A CB 0.486 19.588 19.000 0.170 0.000 1.188 376 A HN 0.505 nan 8.150 nan 0.000 0.492 377 V N 2.449 122.464 119.914 0.169 0.000 2.588 377 V HA 0.773 4.893 4.120 0.000 0.000 0.304 377 V C 0.950 177.082 176.094 0.064 0.000 1.042 377 V CA 0.346 62.727 62.300 0.136 0.000 0.877 377 V CB 0.553 32.487 31.823 0.186 0.000 0.996 377 V HN 2.121 nan 8.190 nan 0.000 0.425 378 G N 3.332 112.136 108.800 0.006 0.000 2.575 378 G HA2 0.327 4.287 3.960 0.000 0.000 0.267 378 G HA3 0.327 4.287 3.960 0.000 0.000 0.267 378 G C 0.622 175.513 174.900 -0.015 0.000 1.264 378 G CA 0.120 45.205 45.100 -0.025 0.000 0.935 378 G HN 2.619 nan 8.290 nan 0.000 0.568 379 G N -1.210 107.584 108.800 -0.011 0.000 2.472 379 G HA2 0.431 4.391 3.960 0.000 0.000 0.205 379 G HA3 0.431 4.391 3.960 0.000 0.000 0.205 379 G C -0.214 174.669 174.900 -0.028 0.000 1.270 379 G CA 1.016 46.109 45.100 -0.011 0.000 0.974 379 G HN 2.248 nan 8.290 nan 0.000 0.542 380 R N -0.332 120.149 120.500 -0.031 0.000 2.561 380 R HA 0.490 4.830 4.340 0.000 0.000 0.266 380 R C -1.552 174.728 176.300 -0.034 0.000 1.091 380 R CA -0.650 55.428 56.100 -0.036 0.000 0.927 380 R CB 1.297 31.574 30.300 -0.039 0.000 1.240 380 R HN 0.767 nan 8.270 nan 0.000 0.449 381 N N 3.011 121.688 118.700 -0.038 0.000 2.500 381 N HA 0.158 4.898 4.740 0.000 0.000 0.236 381 N C -1.393 174.102 175.510 -0.024 0.000 1.022 381 N CA -0.342 52.686 53.050 -0.038 0.000 0.935 381 N CB 0.655 39.112 38.487 -0.050 0.000 1.147 381 N HN 0.497 nan 8.380 nan 0.000 0.512 382 N N 1.813 120.513 118.700 0.000 0.000 2.415 382 N HA 0.122 4.862 4.740 0.000 0.000 0.246 382 N C -0.600 174.912 175.510 0.003 0.000 1.078 382 N CA 0.007 53.067 53.050 0.017 0.000 0.942 382 N CB 0.829 39.368 38.487 0.086 0.000 1.140 382 N HN 0.647 nan 8.380 nan 0.000 0.501 383 S N 1.646 117.331 115.700 -0.025 0.000 2.671 383 S HA 0.572 5.042 4.470 0.000 0.000 0.299 383 S C -1.809 172.763 174.600 -0.047 0.000 1.116 383 S CA -1.140 57.032 58.200 -0.047 0.000 0.912 383 S CB 2.534 65.704 63.200 -0.049 0.000 1.130 383 S HN 0.175 nan 8.310 nan 0.000 0.501 384 P HA -0.038 nan 4.420 nan 0.000 0.219 384 P C -0.146 177.128 177.300 -0.042 0.000 1.146 384 P CA 1.312 64.379 63.100 -0.054 0.000 0.808 384 P CB -0.141 31.524 31.700 -0.059 0.000 0.779 385 D N -0.379 119.998 120.400 -0.038 0.000 2.559 385 D HA 0.394 5.034 4.640 0.000 0.000 0.234 385 D C 0.937 177.220 176.300 -0.029 0.000 1.226 385 D CA 0.230 54.211 54.000 -0.032 0.000 0.830 385 D CB 0.844 41.626 40.800 -0.030 0.000 1.028 385 D HN 0.188 nan 8.370 nan 0.000 0.492 386 G N 0.422 109.205 108.800 -0.030 0.000 2.358 386 G HA2 0.110 4.070 3.960 0.000 0.000 0.301 386 G HA3 0.110 4.070 3.960 0.000 0.000 0.301 386 G C -1.667 173.218 174.900 -0.026 0.000 1.539 386 G CA -0.891 44.193 45.100 -0.026 0.000 0.893 386 G HN -0.105 nan 8.290 nan 0.000 0.636 387 N N 0.570 119.255 118.700 -0.025 0.000 2.483 387 N HA 0.611 5.351 4.740 0.000 0.000 0.267 387 N C -0.962 174.537 175.510 -0.019 0.000 0.998 387 N CA -0.225 52.809 53.050 -0.026 0.000 0.918 387 N CB 2.004 40.472 38.487 -0.032 0.000 1.215 387 N HN 0.458 nan 8.380 nan 0.000 0.500 388 T N 1.080 115.621 114.554 -0.021 0.000 2.815 388 T HA 0.276 4.627 4.350 0.000 0.000 0.289 388 T C -0.410 174.277 174.700 -0.021 0.000 1.000 388 T CA -0.719 61.371 62.100 -0.016 0.000 0.958 388 T CB 1.349 70.202 68.868 -0.025 0.000 0.944 388 T HN 0.190 nan 8.240 nan 0.000 0.442 389 D N 2.033 122.430 120.400 -0.005 0.000 2.372 389 D HA 0.196 4.837 4.640 0.000 0.000 0.243 389 D C 0.124 176.382 176.300 -0.069 0.000 1.121 389 D CA 0.212 54.197 54.000 -0.025 0.000 0.898 389 D CB 1.284 42.097 40.800 0.022 0.000 1.202 389 D HN 0.395 nan 8.370 nan 0.000 0.428 390 S N -0.360 115.295 115.700 -0.075 0.000 2.475 390 S HA 0.263 4.733 4.470 0.000 0.000 0.298 390 S C 0.661 175.187 174.600 -0.124 0.000 1.119 390 S CA -0.709 57.436 58.200 -0.092 0.000 1.085 390 S CB 0.799 63.956 63.200 -0.072 0.000 1.028 390 S HN 0.373 nan 8.310 nan 0.000 0.489 391 S N 3.233 118.844 115.700 -0.149 0.000 2.568 391 S HA 0.478 4.948 4.470 0.000 0.000 0.232 391 S C 0.562 175.059 174.600 -0.171 0.000 0.975 391 S CA -0.229 57.851 58.200 -0.201 0.000 0.949 391 S CB -0.013 63.052 63.200 -0.226 0.000 0.829 391 S HN 0.887 nan 8.310 nan 0.000 0.479 392 A N 1.531 124.291 122.820 -0.100 0.000 2.371 392 A HA 0.678 4.998 4.320 0.000 0.000 0.257 392 A C -0.465 177.125 177.584 0.009 0.000 1.089 392 A CA -0.441 51.569 52.037 -0.044 0.000 0.794 392 A CB 0.309 19.287 19.000 -0.037 0.000 1.029 392 A HN 0.674 nan 8.150 nan 0.000 0.488 393 L N 2.083 123.354 121.223 0.080 0.000 2.376 393 L HA 0.574 4.915 4.340 0.000 0.000 0.275 393 L C -1.441 175.529 176.870 0.165 0.000 0.987 393 L CA -0.144 54.790 54.840 0.158 0.000 0.828 393 L CB 1.768 43.942 42.059 0.191 0.000 1.249 393 L HN 0.697 nan 8.230 nan 0.000 0.409 394 D N 3.738 124.269 120.400 0.219 0.000 2.575 394 D HA 0.393 5.033 4.640 0.000 0.000 0.236 394 D C -1.397 175.142 176.300 0.398 0.000 1.075 394 D CA -0.188 53.974 54.000 0.270 0.000 0.860 394 D CB 2.518 43.408 40.800 0.150 0.000 1.475 394 D HN 0.589 nan 8.370 nan 0.000 0.474 395 C N 2.763 122.238 119.300 0.292 0.000 2.408 395 C HA 0.535 4.995 4.460 0.000 0.000 0.321 395 C C -1.112 173.792 174.990 -0.143 0.000 1.245 395 C CA -0.614 58.328 59.018 -0.126 0.000 1.523 395 C CB -0.239 27.284 27.740 -0.362 0.000 2.178 395 C HN 0.632 nan 8.230 nan 0.000 0.488 396 Y N 6.003 125.886 120.300 -0.695 0.000 2.331 396 Y HA 0.520 5.071 4.550 0.000 0.000 0.338 396 Y C -0.183 175.329 175.900 -0.646 0.000 0.992 396 Y CA -0.186 57.292 58.100 -1.037 0.000 1.121 396 Y CB 0.721 38.076 38.460 -1.842 0.000 1.184 396 Y HN 0.790 nan 8.280 nan 0.000 0.469 397 N N 8.007 126.036 118.700 -1.118 0.000 2.469 397 N HA 0.353 5.093 4.740 0.000 0.000 0.253 397 N C -2.410 172.498 175.510 -1.003 0.000 0.970 397 N CA -2.702 49.876 53.050 -0.786 0.000 0.940 397 N CB 1.943 40.142 38.487 -0.480 0.000 1.128 397 N HN 0.380 nan 8.380 nan 0.000 0.503 398 P HA -0.060 nan 4.420 nan 0.000 0.222 398 P C 1.411 178.583 177.300 -0.213 0.000 1.147 398 P CA 1.047 63.955 63.100 -0.320 0.000 0.790 398 P CB 0.242 31.933 31.700 -0.016 0.000 0.780 399 M N -1.308 118.158 119.600 -0.223 0.000 2.394 399 M HA -0.010 4.470 4.480 0.000 0.000 0.264 399 M C 1.455 177.665 176.300 -0.149 0.000 1.073 399 M CA 1.772 56.987 55.300 -0.142 0.000 1.111 399 M CB -1.602 30.925 32.600 -0.122 0.000 1.401 399 M HN 0.107 nan 8.290 nan 0.000 0.448 400 T N -4.702 109.711 114.554 -0.235 0.000 3.003 400 T HA 0.143 4.493 4.350 0.000 0.000 0.261 400 T C 0.716 175.309 174.700 -0.178 0.000 1.003 400 T CA 0.110 62.101 62.100 -0.181 0.000 0.917 400 T CB -0.167 68.597 68.868 -0.175 0.000 1.084 400 T HN 0.276 nan 8.240 nan 0.000 0.522 401 N N 1.615 120.143 118.700 -0.287 0.000 2.721 401 N HA -0.188 4.552 4.740 0.000 0.000 0.249 401 N C -0.825 174.655 175.510 -0.048 0.000 1.072 401 N CA 0.799 53.777 53.050 -0.119 0.000 0.710 401 N CB -1.409 37.133 38.487 0.092 0.000 0.993 401 N HN 0.809 nan 8.380 nan 0.000 0.547 402 Q N -0.728 118.895 119.800 -0.295 0.000 2.372 402 Q HA 0.459 4.799 4.340 0.000 0.000 0.273 402 Q C -0.916 175.001 176.000 -0.139 0.000 1.078 402 Q CA -0.711 55.045 55.803 -0.078 0.000 0.806 402 Q CB 1.102 29.813 28.738 -0.044 0.000 1.332 402 Q HN 0.301 nan 8.270 nan 0.000 0.435 403 W N 0.848 122.213 121.300 0.108 0.000 2.438 403 W HA 0.501 5.161 4.660 0.000 0.000 0.324 403 W C -0.150 176.386 176.519 0.029 0.000 1.119 403 W CA -0.168 57.234 57.345 0.096 0.000 1.221 403 W CB 1.682 31.216 29.460 0.123 0.000 1.253 403 W HN 0.369 nan 8.180 nan 0.000 0.555 404 S N 3.196 119.059 115.700 0.272 0.000 2.557 404 S HA 0.475 4.945 4.470 0.000 0.000 0.291 404 S C -2.614 172.089 174.600 0.172 0.000 1.116 404 S CA -1.300 56.997 58.200 0.161 0.000 0.992 404 S CB 1.841 65.087 63.200 0.077 0.000 1.028 404 S HN 0.094 nan 8.310 nan 0.000 0.484 405 P HA 0.403 nan 4.420 nan 0.000 0.272 405 P C -0.763 176.617 177.300 0.134 0.000 1.223 405 P CA -0.297 62.878 63.100 0.124 0.000 0.784 405 P CB 0.422 32.175 31.700 0.087 0.000 0.923 406 C N 0.968 120.358 119.300 0.149 0.000 2.967 406 C HA 0.780 5.241 4.460 0.000 0.000 0.372 406 C C 0.497 175.594 174.990 0.179 0.000 1.455 406 C CA -0.531 58.592 59.018 0.175 0.000 1.638 406 C CB 1.270 29.106 27.740 0.160 0.000 2.096 406 C HN 0.610 nan 8.230 nan 0.000 0.466 407 A N 1.348 124.317 122.820 0.248 0.000 2.531 407 A HA 0.438 4.758 4.320 0.000 0.000 0.236 407 A C 0.378 178.173 177.584 0.351 0.000 1.062 407 A CA 0.461 52.672 52.037 0.291 0.000 0.760 407 A CB -0.095 19.135 19.000 0.384 0.000 0.995 407 A HN 0.835 nan 8.150 nan 0.000 0.501 408 S N 1.873 117.681 115.700 0.181 0.000 2.617 408 S HA 0.447 4.918 4.470 0.000 0.000 0.269 408 S C 0.558 175.001 174.600 -0.262 0.000 1.292 408 S CA -0.455 57.748 58.200 0.005 0.000 1.010 408 S CB 0.670 63.837 63.200 -0.055 0.000 0.944 408 S HN 0.676 nan 8.310 nan 0.000 0.536 409 M N 1.736 120.943 119.600 -0.657 0.000 2.167 409 M HA 0.062 4.542 4.480 0.000 0.000 0.300 409 M C 1.799 177.802 176.300 -0.495 0.000 1.171 409 M CA -0.164 54.527 55.300 -1.015 0.000 1.171 409 M CB 0.285 32.289 32.600 -0.994 0.000 1.396 409 M HN 0.888 nan 8.290 nan 0.000 0.466 410 S N -0.237 115.207 115.700 -0.426 0.000 2.442 410 S HA 0.033 4.503 4.470 0.000 0.000 0.236 410 S C 0.427 174.883 174.600 -0.240 0.000 1.007 410 S CA 0.395 58.446 58.200 -0.248 0.000 0.965 410 S CB -0.142 62.946 63.200 -0.188 0.000 0.773 410 S HN 0.597 nan 8.310 nan 0.000 0.504 411 V N 0.951 120.681 119.914 -0.308 0.000 3.120 411 V HA 0.533 4.654 4.120 0.000 0.000 0.303 411 V C -3.035 172.882 176.094 -0.296 0.000 1.238 411 V CA -2.334 59.793 62.300 -0.287 0.000 1.008 411 V CB 2.156 33.786 31.823 -0.321 0.000 1.064 411 V HN 0.030 nan 8.190 nan 0.000 0.434 412 P HA 0.457 nan 4.420 nan 0.000 0.271 412 P C -1.451 175.815 177.300 -0.055 0.000 1.218 412 P CA -0.107 62.837 63.100 -0.261 0.000 0.780 412 P CB 0.283 31.735 31.700 -0.413 0.000 0.901 413 R N 1.630 122.104 120.500 -0.042 0.000 2.625 413 R HA 0.311 4.651 4.340 0.000 0.000 0.286 413 R C -0.643 175.666 176.300 0.016 0.000 1.406 413 R CA -0.645 55.486 56.100 0.051 0.000 1.052 413 R CB 0.796 31.108 30.300 0.021 0.000 1.203 413 R HN 0.385 nan 8.270 nan 0.000 0.502 414 N N 1.243 119.948 118.700 0.008 0.000 2.515 414 N HA 0.187 4.927 4.740 0.000 0.000 0.279 414 N C -0.259 175.259 175.510 0.012 0.000 1.164 414 N CA -0.229 52.818 53.050 -0.004 0.000 0.982 414 N CB 0.665 39.137 38.487 -0.025 0.000 1.170 414 N HN 0.458 nan 8.380 nan 0.000 0.474 415 R N 0.056 120.567 120.500 0.020 0.000 3.267 415 R HA -0.186 4.154 4.340 0.000 0.000 0.254 415 R C -0.290 176.049 176.300 0.065 0.000 0.993 415 R CA 0.268 56.392 56.100 0.041 0.000 0.670 415 R CB -1.950 28.372 30.300 0.036 0.000 1.125 415 R HN 0.595 nan 8.270 nan 0.000 0.434 416 I N -0.157 120.455 120.570 0.069 0.000 2.713 416 I HA 0.451 4.621 4.170 0.000 0.000 0.300 416 I C 0.880 177.061 176.117 0.107 0.000 1.009 416 I CA 0.032 61.383 61.300 0.085 0.000 1.305 416 I CB 1.086 39.128 38.000 0.071 0.000 1.430 416 I HN 0.266 nan 8.210 nan 0.000 0.546 417 G N 5.024 113.897 108.800 0.122 0.000 2.452 417 G HA2 0.616 4.577 3.960 0.000 0.000 0.324 417 G HA3 0.616 4.577 3.960 0.000 0.000 0.324 417 G C -1.670 173.333 174.900 0.173 0.000 1.214 417 G CA -0.341 44.847 45.100 0.148 0.000 0.947 417 G HN 0.474 nan 8.290 nan 0.000 0.478 418 V N 0.294 120.321 119.914 0.188 0.000 2.841 418 V HA 0.929 5.049 4.120 0.000 0.000 0.310 418 V C 0.404 176.627 176.094 0.214 0.000 1.090 418 V CA -0.162 62.267 62.300 0.215 0.000 0.930 418 V CB 2.151 34.098 31.823 0.206 0.000 1.014 418 V HN 1.182 nan 8.190 nan 0.000 0.425 419 G N 2.062 111.006 108.800 0.240 0.000 2.660 419 G HA2 0.671 4.631 3.960 0.000 0.000 0.294 419 G HA3 0.671 4.631 3.960 0.000 0.000 0.294 419 G C -1.882 173.163 174.900 0.243 0.000 1.369 419 G CA -0.557 44.666 45.100 0.205 0.000 0.912 419 G HN 0.549 nan 8.290 nan 0.000 0.479 420 V N 1.459 121.487 119.914 0.191 0.000 2.448 420 V HA 0.528 4.648 4.120 0.000 0.000 0.295 420 V C -0.301 175.895 176.094 0.170 0.000 1.025 420 V CA -0.541 61.876 62.300 0.195 0.000 0.859 420 V CB 1.394 33.289 31.823 0.120 0.000 0.988 420 V HN 0.589 nan 8.190 nan 0.000 0.431 421 I N 3.324 124.041 120.570 0.246 0.000 2.418 421 I HA 0.370 4.541 4.170 0.000 0.000 0.287 421 I C 0.122 176.341 176.117 0.169 0.000 1.008 421 I CA -0.532 60.880 61.300 0.188 0.000 1.104 421 I CB 1.579 39.703 38.000 0.207 0.000 1.264 421 I HN 0.710 nan 8.210 nan 0.000 0.438 422 D N 5.560 125.996 120.400 0.060 0.000 2.704 422 D HA -0.210 4.430 4.640 0.000 0.000 0.232 422 D C 1.106 177.213 176.300 -0.322 0.000 1.183 422 D CA 1.661 55.638 54.000 -0.038 0.000 0.647 422 D CB -0.642 40.190 40.800 0.052 0.000 1.013 422 D HN 1.110 nan 8.370 nan 0.000 0.415 423 G N -0.097 108.553 108.800 -0.250 0.000 2.148 423 G HA2 -0.319 3.641 3.960 0.000 0.000 0.254 423 G HA3 -0.319 3.641 3.960 0.000 0.000 0.254 423 G C 0.085 174.701 174.900 -0.472 0.000 0.981 423 G CA 0.476 45.368 45.100 -0.346 0.000 0.670 423 G HN 0.755 nan 8.290 nan 0.000 0.528 424 H N -0.818 118.258 119.070 0.010 0.000 2.489 424 H HA 0.643 5.199 4.556 0.000 0.000 0.343 424 H C 0.317 175.641 175.328 -0.006 0.000 1.086 424 H CA -0.946 55.060 56.048 -0.070 0.000 1.198 424 H CB 1.485 31.210 29.762 -0.062 0.000 1.490 424 H HN 0.209 nan 8.280 nan 0.000 0.504 425 I N 3.560 124.120 120.570 -0.017 0.000 2.325 425 I HA 0.109 4.279 4.170 0.000 0.000 0.291 425 I C -0.647 175.507 176.117 0.063 0.000 1.019 425 I CA -0.256 61.064 61.300 0.034 0.000 1.302 425 I CB 0.401 38.333 38.000 -0.113 0.000 1.401 425 I HN 0.490 nan 8.210 nan 0.000 0.485 426 Y N 4.815 125.214 120.300 0.165 0.000 2.328 426 Y HA 0.583 5.133 4.550 0.000 0.000 0.337 426 Y C 0.418 176.464 175.900 0.244 0.000 1.008 426 Y CA -0.705 57.517 58.100 0.203 0.000 1.129 426 Y CB 1.723 40.247 38.460 0.106 0.000 1.185 426 Y HN 0.597 nan 8.280 nan 0.000 0.476 427 A N 3.759 126.820 122.820 0.402 0.000 2.288 427 A HA 0.768 5.088 4.320 0.000 0.000 0.320 427 A C -1.242 176.448 177.584 0.176 0.000 1.217 427 A CA -0.602 51.583 52.037 0.246 0.000 0.840 427 A CB 0.591 19.634 19.000 0.070 0.000 1.179 427 A HN 0.523 nan 8.150 nan 0.000 0.504 428 V N 2.767 122.776 119.914 0.157 0.000 2.531 428 V HA 0.718 4.838 4.120 0.000 0.000 0.301 428 V C 0.985 177.130 176.094 0.086 0.000 1.034 428 V CA 0.572 62.950 62.300 0.131 0.000 0.865 428 V CB 0.723 32.653 31.823 0.177 0.000 0.995 428 V HN 2.050 nan 8.190 nan 0.000 0.424 429 G N 3.748 112.583 108.800 0.058 0.000 2.564 429 G HA2 0.319 4.279 3.960 0.000 0.000 0.273 429 G HA3 0.319 4.279 3.960 0.000 0.000 0.273 429 G C 0.612 175.616 174.900 0.174 0.000 1.242 429 G CA 0.005 45.164 45.100 0.098 0.000 0.951 429 G HN 2.628 nan 8.290 nan 0.000 0.564 430 G N -2.610 106.265 108.800 0.125 0.000 2.707 430 G HA2 0.472 4.433 3.960 0.000 0.000 0.686 430 G HA3 0.472 4.433 3.960 0.000 0.000 0.686 430 G C 0.059 174.925 174.900 -0.056 0.000 1.315 430 G CA 0.772 45.927 45.100 0.091 0.000 0.832 430 G HN 2.734 nan 8.290 nan 0.000 0.573 431 S N -0.833 114.791 115.700 -0.128 0.000 2.621 431 S HA 0.806 5.276 4.470 0.000 0.000 0.302 431 S C -0.429 174.050 174.600 -0.202 0.000 1.093 431 S CA -0.027 57.975 58.200 -0.331 0.000 1.017 431 S CB 2.120 65.156 63.200 -0.274 0.000 1.077 431 S HN 1.614 nan 8.310 nan 0.000 0.517 432 H N 0.045 118.875 119.070 -0.399 0.000 3.177 432 H HA 0.472 5.028 4.556 0.000 0.000 0.314 432 H C 0.838 176.052 175.328 -0.191 0.000 1.059 432 H CA -0.129 55.808 56.048 -0.185 0.000 1.515 432 H CB 0.192 29.920 29.762 -0.056 0.000 1.672 432 H HN 1.251 nan 8.280 nan 0.000 0.514 433 G N 2.053 110.773 108.800 -0.134 0.000 2.596 433 G HA2 -0.445 3.515 3.960 0.000 0.000 0.295 433 G HA3 -0.445 3.515 3.960 0.000 0.000 0.295 433 G C 1.389 176.141 174.900 -0.246 0.000 1.240 433 G CA 0.529 45.501 45.100 -0.214 0.000 0.985 433 G HN 1.058 nan 8.290 nan 0.000 0.555 434 C N 0.387 119.549 119.300 -0.229 0.000 2.576 434 C HA 0.633 5.093 4.460 0.000 0.000 0.267 434 C C 1.251 176.062 174.990 -0.298 0.000 1.364 434 C CA -0.840 58.058 59.018 -0.200 0.000 1.723 434 C CB -1.462 26.232 27.740 -0.078 0.000 1.778 434 C HN 0.516 nan 8.230 nan 0.000 0.572 435 I N 2.402 122.755 120.570 -0.363 0.000 2.371 435 I HA 0.250 4.420 4.170 0.000 0.000 0.290 435 I C -0.321 175.453 176.117 -0.571 0.000 1.028 435 I CA 0.132 61.245 61.300 -0.311 0.000 1.345 435 I CB -0.061 37.804 38.000 -0.225 0.000 1.407 435 I HN 0.348 nan 8.210 nan 0.000 0.501 436 H N 5.197 124.139 119.070 -0.212 0.000 2.541 436 H HA 0.382 4.938 4.556 0.000 0.000 0.316 436 H C -0.186 175.047 175.328 -0.158 0.000 1.043 436 H CA -0.489 55.428 56.048 -0.218 0.000 1.232 436 H CB 0.655 30.312 29.762 -0.175 0.000 1.406 436 H HN 0.354 nan 8.280 nan 0.000 0.469 437 H N 0.999 120.085 119.070 0.026 0.000 2.582 437 H HA 0.091 4.647 4.556 0.000 0.000 0.345 437 H C 0.748 176.056 175.328 -0.034 0.000 1.104 437 H CA -0.132 55.912 56.048 -0.007 0.000 1.390 437 H CB 1.529 31.278 29.762 -0.022 0.000 1.461 437 H HN 0.747 nan 8.280 nan 0.000 0.551 438 S N 0.599 116.349 115.700 0.083 0.000 2.524 438 S HA 0.014 4.484 4.470 0.000 0.000 0.215 438 S C 0.838 175.399 174.600 -0.064 0.000 0.986 438 S CA -0.224 57.950 58.200 -0.044 0.000 0.911 438 S CB -0.014 63.138 63.200 -0.080 0.000 0.805 438 S HN 0.585 nan 8.310 nan 0.000 0.501 439 S N 1.181 116.868 115.700 -0.022 0.000 2.584 439 S HA 0.554 5.024 4.470 0.000 0.000 0.270 439 S C -0.218 174.360 174.600 -0.038 0.000 1.346 439 S CA -0.493 57.675 58.200 -0.054 0.000 1.018 439 S CB 0.841 63.966 63.200 -0.125 0.000 0.899 439 S HN 0.310 nan 8.310 nan 0.000 0.542 440 V N 2.480 122.406 119.914 0.021 0.000 2.808 440 V HA 0.610 4.730 4.120 0.000 0.000 0.308 440 V C -0.512 175.640 176.094 0.096 0.000 1.099 440 V CA -0.759 61.599 62.300 0.097 0.000 0.920 440 V CB 1.739 33.699 31.823 0.228 0.000 1.014 440 V HN 1.109 nan 8.190 nan 0.000 0.425 441 E N 3.537 123.805 120.200 0.112 0.000 2.393 441 E HA 0.758 5.108 4.350 0.000 0.000 0.273 441 E C -1.112 175.634 176.600 0.244 0.000 0.918 441 E CA -1.238 55.253 56.400 0.153 0.000 0.773 441 E CB 3.196 32.943 29.700 0.078 0.000 1.275 441 E HN 0.539 nan 8.360 nan 0.000 0.451 442 R N 1.413 122.020 120.500 0.177 0.000 2.561 442 R HA 0.310 4.650 4.340 0.000 0.000 0.297 442 R C -1.906 174.322 176.300 -0.120 0.000 0.969 442 R CA -0.736 55.241 56.100 -0.205 0.000 0.879 442 R CB 1.429 31.377 30.300 -0.587 0.000 1.178 442 R HN 0.696 nan 8.270 nan 0.000 0.445 443 Y N 2.455 122.341 120.300 -0.690 0.000 2.360 443 Y HA 0.307 4.858 4.550 0.000 0.000 0.337 443 Y C -0.967 174.604 175.900 -0.549 0.000 1.039 443 Y CA -0.624 56.808 58.100 -1.113 0.000 1.109 443 Y CB 1.664 38.926 38.460 -1.996 0.000 1.201 443 Y HN 0.584 nan 8.280 nan 0.000 0.458 444 E N 8.286 127.841 120.200 -1.075 0.000 2.073 444 E HA 0.215 4.566 4.350 0.000 0.000 0.269 444 E C -2.171 173.774 176.600 -1.092 0.000 0.917 444 E CA -1.933 54.054 56.400 -0.687 0.000 0.757 444 E CB 1.451 30.927 29.700 -0.373 0.000 1.111 444 E HN 0.542 nan 8.360 nan 0.000 0.410 445 P HA -0.189 nan 4.420 nan 0.000 0.215 445 P C 1.014 178.181 177.300 -0.222 0.000 1.157 445 P CA 1.035 63.876 63.100 -0.433 0.000 0.863 445 P CB 0.399 32.048 31.700 -0.084 0.000 0.787 446 E N -0.353 119.748 120.200 -0.164 0.000 2.106 446 E HA -0.128 4.222 4.350 0.000 0.000 0.192 446 E C 1.980 178.520 176.600 -0.099 0.000 0.984 446 E CA 1.056 57.403 56.400 -0.088 0.000 0.806 446 E CB -0.366 29.300 29.700 -0.057 0.000 0.750 446 E HN 0.320 nan 8.360 nan 0.000 0.458 447 R N 0.620 121.025 120.500 -0.158 0.000 2.276 447 R HA -0.028 4.312 4.340 0.000 0.000 0.196 447 R C 0.056 176.270 176.300 -0.142 0.000 0.961 447 R CA 0.422 56.447 56.100 -0.124 0.000 1.024 447 R CB 0.057 30.291 30.300 -0.111 0.000 0.940 447 R HN -0.019 nan 8.270 nan 0.000 0.480 448 D N 1.859 122.108 120.400 -0.252 0.000 2.737 448 D HA -0.183 4.457 4.640 0.000 0.000 0.238 448 D C -1.264 174.973 176.300 -0.105 0.000 1.157 448 D CA 1.026 54.936 54.000 -0.150 0.000 0.694 448 D CB -0.785 40.057 40.800 0.070 0.000 1.021 448 D HN 0.399 nan 8.370 nan 0.000 0.420 449 E N -0.198 119.785 120.200 -0.363 0.000 2.331 449 E HA 0.507 4.857 4.350 0.000 0.000 0.275 449 E C -0.631 175.776 176.600 -0.321 0.000 0.895 449 E CA -0.891 55.380 56.400 -0.214 0.000 0.753 449 E CB 0.986 30.579 29.700 -0.178 0.000 1.216 449 E HN 0.169 nan 8.360 nan 0.000 0.434 450 W N 1.494 122.670 121.300 -0.208 0.000 2.570 450 W HA 0.403 5.063 4.660 0.000 0.000 0.337 450 W C 0.126 176.274 176.519 -0.618 0.000 1.067 450 W CA -0.262 56.953 57.345 -0.218 0.000 1.229 450 W CB 1.204 30.626 29.460 -0.062 0.000 1.355 450 W HN 0.362 nan 8.180 nan 0.000 0.555 451 H N 2.304 121.531 119.070 0.262 0.000 2.894 451 H HA 0.336 4.892 4.556 0.000 0.000 0.367 451 H C -0.702 174.694 175.328 0.113 0.000 1.144 451 H CA -1.005 55.121 56.048 0.130 0.000 1.180 451 H CB 1.559 31.349 29.762 0.046 0.000 1.758 451 H HN 0.141 nan 8.280 nan 0.000 0.541 452 L N 2.363 123.696 121.223 0.183 0.000 2.456 452 L HA 0.178 4.518 4.340 0.000 0.000 0.272 452 L C 0.956 177.910 176.870 0.139 0.000 1.189 452 L CA -0.135 54.779 54.840 0.123 0.000 0.846 452 L CB 0.453 42.557 42.059 0.076 0.000 1.111 452 L HN 0.381 nan 8.230 nan 0.000 0.475 453 V N 0.145 120.143 119.914 0.140 0.000 3.240 453 V HA 0.819 4.939 4.120 0.000 0.000 0.306 453 V C 0.271 176.496 176.094 0.217 0.000 1.227 453 V CA -1.018 61.390 62.300 0.180 0.000 1.047 453 V CB 1.306 33.247 31.823 0.197 0.000 1.203 453 V HN 0.807 nan 8.190 nan 0.000 0.471 454 A N 2.042 125.052 122.820 0.317 0.000 2.531 454 A HA 0.549 4.869 4.320 0.000 0.000 0.236 454 A C -1.955 175.883 177.584 0.423 0.000 1.062 454 A CA -0.631 51.627 52.037 0.369 0.000 0.760 454 A CB -0.873 18.419 19.000 0.488 0.000 0.995 454 A HN 0.831 nan 8.150 nan 0.000 0.501 455 P HA 0.236 nan 4.420 nan 0.000 0.279 455 P C -0.102 177.071 177.300 -0.211 0.000 1.252 455 P CA -0.344 62.786 63.100 0.049 0.000 0.811 455 P CB 0.636 32.340 31.700 0.008 0.000 1.035 456 M N 1.090 120.294 119.600 -0.660 0.000 2.219 456 M HA 0.039 4.519 4.480 0.000 0.000 0.307 456 M C 1.666 177.717 176.300 -0.416 0.000 1.116 456 M CA 0.258 54.900 55.300 -1.096 0.000 1.181 456 M CB -0.053 31.972 32.600 -0.959 0.000 1.410 456 M HN 0.251 nan 8.290 nan 0.000 0.454 457 L N -0.070 120.981 121.223 -0.286 0.000 2.465 457 L HA 0.013 4.353 4.340 0.000 0.000 0.224 457 L C 0.336 177.143 176.870 -0.106 0.000 1.145 457 L CA 0.589 55.372 54.840 -0.095 0.000 0.834 457 L CB -0.701 41.359 42.059 0.001 0.000 0.944 457 L HN 0.694 nan 8.230 nan 0.000 0.451 458 T N -0.690 113.765 114.554 -0.165 0.000 2.912 458 T HA 0.401 4.751 4.350 0.000 0.000 0.299 458 T C -0.245 174.373 174.700 -0.137 0.000 1.052 458 T CA -0.743 61.281 62.100 -0.126 0.000 0.996 458 T CB 2.231 71.032 68.868 -0.112 0.000 1.070 458 T HN -0.004 nan 8.240 nan 0.000 0.465 459 R N 1.777 122.214 120.500 -0.105 0.000 2.389 459 R HA 0.551 4.891 4.340 0.000 0.000 0.295 459 R C -0.064 176.190 176.300 -0.077 0.000 1.075 459 R CA -0.217 55.840 56.100 -0.073 0.000 1.005 459 R CB 0.594 30.858 30.300 -0.061 0.000 0.987 459 R HN 0.430 nan 8.270 nan 0.000 0.452 460 R N 3.401 123.883 120.500 -0.029 0.000 2.510 460 R HA 0.367 4.708 4.340 0.000 0.000 0.287 460 R C -0.663 175.676 176.300 0.066 0.000 1.084 460 R CA -0.624 55.475 56.100 -0.000 0.000 0.934 460 R CB 1.536 31.825 30.300 -0.018 0.000 1.201 460 R HN 0.613 nan 8.270 nan 0.000 0.431 461 I N -1.812 118.835 120.570 0.128 0.000 2.797 461 I HA 0.779 4.949 4.170 0.000 0.000 0.307 461 I C 0.780 176.995 176.117 0.163 0.000 1.033 461 I CA -0.435 60.955 61.300 0.150 0.000 1.071 461 I CB 2.199 40.315 38.000 0.192 0.000 1.255 461 I HN 0.702 nan 8.210 nan 0.000 0.445 462 G N 3.302 112.176 108.800 0.124 0.000 2.249 462 G HA2 -0.200 3.760 3.960 0.000 0.000 0.273 462 G HA3 -0.200 3.760 3.960 0.000 0.000 0.273 462 G C -0.172 174.797 174.900 0.114 0.000 1.036 462 G CA 0.349 45.516 45.100 0.111 0.000 0.824 462 G HN 0.966 nan 8.290 nan 0.000 0.504 463 V N 0.360 120.339 119.914 0.108 0.000 2.546 463 V HA 0.789 4.909 4.120 0.000 0.000 0.284 463 V C 0.999 177.166 176.094 0.122 0.000 1.050 463 V CA 0.375 62.738 62.300 0.104 0.000 0.981 463 V CB 1.451 33.325 31.823 0.085 0.000 0.990 463 V HN 1.040 nan 8.190 nan 0.000 0.474 464 G N 5.220 114.100 108.800 0.133 0.000 2.356 464 G HA2 0.577 4.537 3.960 0.000 0.000 0.298 464 G HA3 0.577 4.537 3.960 0.000 0.000 0.298 464 G C -1.134 173.879 174.900 0.187 0.000 1.145 464 G CA -0.364 44.831 45.100 0.158 0.000 0.850 464 G HN 0.860 nan 8.290 nan 0.000 0.487 465 V N 0.723 120.756 119.914 0.197 0.000 2.789 465 V HA 0.886 5.006 4.120 0.000 0.000 0.311 465 V C 0.098 176.326 176.094 0.223 0.000 1.073 465 V CA -0.333 62.101 62.300 0.224 0.000 0.921 465 V CB 1.567 33.517 31.823 0.212 0.000 1.009 465 V HN 1.300 nan 8.190 nan 0.000 0.426 466 A N 3.444 126.414 122.820 0.251 0.000 2.609 466 A HA 0.915 5.235 4.320 0.000 0.000 0.291 466 A C -1.763 175.979 177.584 0.263 0.000 1.096 466 A CA -0.548 51.627 52.037 0.229 0.000 0.684 466 A CB 2.121 21.249 19.000 0.213 0.000 1.282 466 A HN 0.687 nan 8.150 nan 0.000 0.412 467 V N 1.097 121.136 119.914 0.208 0.000 2.540 467 V HA 0.687 4.807 4.120 0.000 0.000 0.302 467 V C -1.159 175.045 176.094 0.184 0.000 1.035 467 V CA -0.436 61.974 62.300 0.184 0.000 0.873 467 V CB 1.378 33.264 31.823 0.105 0.000 0.992 467 V HN 0.899 nan 8.190 nan 0.000 0.428 468 L N 5.007 126.370 121.223 0.232 0.000 2.438 468 L HA 0.639 4.979 4.340 0.000 0.000 0.270 468 L C 0.096 177.058 176.870 0.154 0.000 0.972 468 L CA -0.019 54.925 54.840 0.174 0.000 0.831 468 L CB 1.437 43.585 42.059 0.147 0.000 1.273 468 L HN 0.727 nan 8.230 nan 0.000 0.405 469 N N 3.703 122.462 118.700 0.098 0.000 2.735 469 N HA -0.248 4.493 4.740 0.000 0.000 0.248 469 N C -0.029 175.508 175.510 0.046 0.000 1.083 469 N CA 1.389 54.482 53.050 0.072 0.000 0.703 469 N CB -0.766 37.769 38.487 0.079 0.000 1.005 469 N HN 0.793 nan 8.380 nan 0.000 0.550 470 R N -2.334 118.188 120.500 0.035 0.000 3.641 470 R HA -0.192 4.148 4.340 0.000 0.000 0.286 470 R C -0.698 175.552 176.300 -0.084 0.000 1.153 470 R CA 1.356 57.455 56.100 -0.003 0.000 0.775 470 R CB -1.715 28.592 30.300 0.012 0.000 1.215 470 R HN 0.432 nan 8.270 nan 0.000 0.474 471 L N 0.569 121.727 121.223 -0.108 0.000 2.386 471 L HA 0.556 4.896 4.340 0.000 0.000 0.271 471 L C -0.277 176.378 176.870 -0.358 0.000 0.993 471 L CA -0.957 53.677 54.840 -0.344 0.000 0.819 471 L CB 1.959 43.794 42.059 -0.374 0.000 1.294 471 L HN 0.001 nan 8.230 nan 0.000 0.414 472 L N 2.756 123.655 121.223 -0.540 0.000 2.296 472 L HA 0.508 4.848 4.340 0.000 0.000 0.286 472 L C -1.378 175.231 176.870 -0.435 0.000 1.023 472 L CA -0.113 54.518 54.840 -0.349 0.000 0.812 472 L CB 0.950 42.783 42.059 -0.377 0.000 1.223 472 L HN 0.365 nan 8.230 nan 0.000 0.421 473 Y N 3.887 124.216 120.300 0.048 0.000 2.352 473 Y HA 0.699 5.249 4.550 0.000 0.000 0.339 473 Y C 0.237 176.274 175.900 0.228 0.000 0.992 473 Y CA -0.684 57.499 58.100 0.138 0.000 1.100 473 Y CB 1.997 40.511 38.460 0.090 0.000 1.192 473 Y HN 0.631 nan 8.280 nan 0.000 0.458 474 A N 3.126 126.197 122.820 0.417 0.000 2.318 474 A HA 0.796 5.116 4.320 0.000 0.000 0.317 474 A C -1.421 176.293 177.584 0.217 0.000 1.159 474 A CA -0.659 51.545 52.037 0.279 0.000 0.799 474 A CB 0.678 19.778 19.000 0.167 0.000 1.194 474 A HN 0.524 nan 8.150 nan 0.000 0.479 475 V N 2.801 122.826 119.914 0.185 0.000 2.487 475 V HA 0.727 4.847 4.120 0.000 0.000 0.298 475 V C 0.953 177.092 176.094 0.076 0.000 1.028 475 V CA 0.611 63.000 62.300 0.147 0.000 0.860 475 V CB 0.658 32.605 31.823 0.207 0.000 0.991 475 V HN 2.101 nan 8.190 nan 0.000 0.427 476 G N 3.834 112.647 108.800 0.022 0.000 2.552 476 G HA2 0.330 4.290 3.960 0.000 0.000 0.265 476 G HA3 0.330 4.290 3.960 0.000 0.000 0.265 476 G C 0.598 175.525 174.900 0.046 0.000 1.234 476 G CA 0.038 45.144 45.100 0.010 0.000 0.944 476 G HN 2.539 nan 8.290 nan 0.000 0.568 477 G N -2.466 106.382 108.800 0.079 0.000 2.447 477 G HA2 0.514 4.474 3.960 0.000 0.000 0.220 477 G HA3 0.514 4.474 3.960 0.000 0.000 0.220 477 G C -0.601 174.420 174.900 0.200 0.000 1.261 477 G CA 0.331 45.507 45.100 0.127 0.000 1.000 477 G HN 2.310 nan 8.290 nan 0.000 0.515 478 F N 1.384 121.344 119.950 0.016 0.000 2.561 478 F HA 0.617 5.145 4.527 0.000 0.000 0.313 478 F C 0.388 176.156 175.800 -0.053 0.000 1.126 478 F CA -0.458 57.537 58.000 -0.009 0.000 0.918 478 F CB 2.023 41.039 39.000 0.026 0.000 1.199 478 F HN 0.589 nan 8.300 nan 0.000 0.444 479 D N 1.983 121.898 120.400 -0.809 0.000 2.363 479 D HA 0.336 4.976 4.640 0.000 0.000 0.214 479 D C 1.376 176.987 176.300 -1.149 0.000 1.093 479 D CA 0.672 54.249 54.000 -0.706 0.000 0.837 479 D CB 0.564 41.118 40.800 -0.409 0.000 0.948 479 D HN 0.963 nan 8.370 nan 0.000 0.507 480 G N -0.802 106.765 108.800 -2.056 0.000 2.391 480 G HA2 -0.272 3.688 3.960 0.000 0.000 0.204 480 G HA3 -0.272 3.688 3.960 0.000 0.000 0.204 480 G C 1.180 175.490 174.900 -0.983 0.000 1.012 480 G CA 0.372 44.393 45.100 -1.799 0.000 0.651 480 G HN 0.364 nan 8.290 nan 0.000 0.494 481 T N 0.421 114.472 114.554 -0.838 0.000 3.058 481 T HA 0.294 4.644 4.350 0.000 0.000 0.247 481 T C 0.449 175.125 174.700 -0.040 0.000 0.987 481 T CA 0.630 62.570 62.100 -0.266 0.000 1.062 481 T CB 0.311 69.064 68.868 -0.192 0.000 1.048 481 T HN 0.320 nan 8.240 nan 0.000 0.468 482 N N 1.540 120.139 118.700 -0.170 0.000 2.240 482 N HA 0.500 5.240 4.740 0.000 0.000 0.302 482 N C -0.871 174.746 175.510 0.178 0.000 1.106 482 N CA -0.575 52.514 53.050 0.064 0.000 0.778 482 N CB 2.116 40.593 38.487 -0.017 0.000 1.431 482 N HN 0.078 nan 8.380 nan 0.000 0.479 483 R N 0.532 121.218 120.500 0.311 0.000 2.582 483 R HA 0.459 4.799 4.340 0.000 0.000 0.271 483 R C -0.280 176.080 176.300 0.099 0.000 1.078 483 R CA -0.130 56.135 56.100 0.275 0.000 1.127 483 R CB 0.647 31.060 30.300 0.189 0.000 1.038 483 R HN 0.391 nan 8.270 nan 0.000 0.500 484 L N 2.640 123.904 121.223 0.068 0.000 2.346 484 L HA 0.331 4.671 4.340 0.000 0.000 0.276 484 L C 0.580 177.430 176.870 -0.034 0.000 1.006 484 L CA -0.765 54.077 54.840 0.004 0.000 0.817 484 L CB 1.762 43.817 42.059 -0.006 0.000 1.272 484 L HN 0.753 nan 8.230 nan 0.000 0.421 485 N N -0.217 118.445 118.700 -0.064 0.000 2.280 485 N HA -0.038 4.702 4.740 0.000 0.000 0.192 485 N C 0.391 175.818 175.510 -0.138 0.000 1.109 485 N CA -0.214 52.759 53.050 -0.129 0.000 0.855 485 N CB 0.103 38.507 38.487 -0.139 0.000 0.974 485 N HN 0.594 nan 8.380 nan 0.000 0.482 486 S N -0.307 115.352 115.700 -0.069 0.000 2.614 486 S HA 0.750 5.220 4.470 0.000 0.000 0.265 486 S C 0.045 174.642 174.600 -0.005 0.000 1.303 486 S CA -0.328 57.853 58.200 -0.031 0.000 1.000 486 S CB 1.471 64.666 63.200 -0.009 0.000 0.935 486 S HN 0.521 nan 8.310 nan 0.000 0.551 487 A N 0.705 123.560 122.820 0.057 0.000 2.606 487 A HA 0.783 5.103 4.320 0.000 0.000 0.293 487 A C -0.912 176.766 177.584 0.156 0.000 1.082 487 A CA -0.918 51.192 52.037 0.121 0.000 0.685 487 A CB 1.345 20.467 19.000 0.204 0.000 1.284 487 A HN 1.044 nan 8.150 nan 0.000 0.408 488 E N -0.703 119.628 120.200 0.219 0.000 2.449 488 E HA 0.657 5.007 4.350 0.000 0.000 0.278 488 E C -1.344 175.478 176.600 0.369 0.000 0.992 488 E CA -0.822 55.754 56.400 0.294 0.000 0.807 488 E CB 1.751 31.623 29.700 0.288 0.000 1.350 488 E HN 0.929 nan 8.360 nan 0.000 0.462 489 C N 1.237 120.701 119.300 0.274 0.000 2.626 489 C HA 0.627 5.087 4.460 0.000 0.000 0.310 489 C C -1.558 173.150 174.990 -0.470 0.000 1.191 489 C CA -0.428 58.409 59.018 -0.301 0.000 1.517 489 C CB 0.718 28.127 27.740 -0.552 0.000 2.102 489 C HN 0.759 nan 8.230 nan 0.000 0.479 490 Y N 4.084 123.641 120.300 -1.237 0.000 2.341 490 Y HA 0.625 5.175 4.550 0.000 0.000 0.337 490 Y C -1.293 173.928 175.900 -1.133 0.000 1.014 490 Y CA -0.620 56.590 58.100 -1.484 0.000 1.111 490 Y CB 0.693 37.916 38.460 -2.061 0.000 1.194 490 Y HN 0.719 nan 8.280 nan 0.000 0.462 491 Y N 8.667 128.332 120.300 -1.057 0.000 2.491 491 Y HA 0.324 4.874 4.550 0.000 0.000 0.334 491 Y C -1.772 173.557 175.900 -0.952 0.000 0.969 491 Y CA -2.465 55.204 58.100 -0.718 0.000 1.241 491 Y CB 1.064 39.266 38.460 -0.430 0.000 1.105 491 Y HN 0.583 nan 8.280 nan 0.000 0.503 492 P HA -0.240 nan 4.420 nan 0.000 0.216 492 P C 1.316 178.470 177.300 -0.243 0.000 1.153 492 P CA 1.693 64.498 63.100 -0.491 0.000 0.858 492 P CB 0.366 32.004 31.700 -0.103 0.000 0.789 493 E N 0.071 120.174 120.200 -0.161 0.000 2.338 493 E HA -0.152 4.198 4.350 0.000 0.000 0.197 493 E C 1.492 178.037 176.600 -0.092 0.000 1.007 493 E CA 1.008 57.356 56.400 -0.086 0.000 0.849 493 E CB -0.498 29.170 29.700 -0.054 0.000 0.774 493 E HN 0.321 nan 8.360 nan 0.000 0.506 494 R N 0.704 121.119 120.500 -0.140 0.000 2.397 494 R HA 0.126 4.466 4.340 0.000 0.000 0.241 494 R C 0.189 176.429 176.300 -0.100 0.000 0.914 494 R CA 0.096 56.134 56.100 -0.103 0.000 1.071 494 R CB -0.169 30.070 30.300 -0.103 0.000 1.116 494 R HN 0.213 nan 8.270 nan 0.000 0.524 495 N N 2.239 120.829 118.700 -0.183 0.000 2.686 495 N HA -0.228 4.512 4.740 0.000 0.000 0.261 495 N C -1.005 174.520 175.510 0.026 0.000 1.001 495 N CA 0.629 53.654 53.050 -0.043 0.000 0.764 495 N CB -0.271 38.292 38.487 0.126 0.000 0.898 495 N HN 0.448 nan 8.380 nan 0.000 0.544 496 E N 0.586 120.667 120.200 -0.199 0.000 2.331 496 E HA 0.397 4.747 4.350 0.000 0.000 0.275 496 E C -1.397 175.229 176.600 0.043 0.000 0.895 496 E CA -0.802 55.622 56.400 0.041 0.000 0.753 496 E CB 1.074 30.779 29.700 0.009 0.000 1.216 496 E HN 0.267 nan 8.360 nan 0.000 0.434 497 W N 2.352 123.782 121.300 0.216 0.000 2.627 497 W HA 0.556 5.216 4.660 0.000 0.000 0.339 497 W C -0.054 176.576 176.519 0.185 0.000 1.058 497 W CA -0.564 56.920 57.345 0.231 0.000 1.223 497 W CB 1.656 31.231 29.460 0.193 0.000 1.389 497 W HN 0.315 nan 8.180 nan 0.000 0.541 498 R N 2.551 123.342 120.500 0.485 0.000 2.673 498 R HA 0.470 4.810 4.340 0.000 0.000 0.281 498 R C -0.416 176.070 176.300 0.309 0.000 0.991 498 R CA -1.254 55.041 56.100 0.324 0.000 0.896 498 R CB 1.754 32.199 30.300 0.242 0.000 1.201 498 R HN 0.218 nan 8.270 nan 0.000 0.457 499 M N 3.588 123.316 119.600 0.214 0.000 2.248 499 M HA 0.240 4.720 4.480 0.000 0.000 0.337 499 M C 0.487 176.901 176.300 0.189 0.000 1.121 499 M CA 0.200 55.608 55.300 0.181 0.000 1.155 499 M CB -0.197 32.478 32.600 0.126 0.000 1.514 499 M HN 0.636 nan 8.290 nan 0.000 0.452 500 I N -1.766 118.910 120.570 0.177 0.000 3.449 500 I HA 0.543 4.713 4.170 0.000 0.000 0.294 500 I C 0.134 176.357 176.117 0.177 0.000 1.163 500 I CA -0.985 60.415 61.300 0.167 0.000 1.010 500 I CB 1.112 39.139 38.000 0.045 0.000 1.307 500 I HN 0.439 nan 8.210 nan 0.000 0.518 501 T N 3.709 118.409 114.554 0.244 0.000 2.908 501 T HA 0.151 4.501 4.350 0.000 0.000 0.301 501 T C -2.197 172.729 174.700 0.378 0.000 1.019 501 T CA -0.242 62.051 62.100 0.322 0.000 1.152 501 T CB -0.341 68.803 68.868 0.461 0.000 0.966 501 T HN 0.502 nan 8.240 nan 0.000 0.540 502 P HA 0.198 nan 4.420 nan 0.000 0.276 502 P C -0.038 177.100 177.300 -0.270 0.000 1.244 502 P CA -0.597 62.511 63.100 0.013 0.000 0.801 502 P CB 0.673 32.361 31.700 -0.020 0.000 1.006 503 M N 1.844 120.992 119.600 -0.754 0.000 2.207 503 M HA 0.038 4.518 4.480 0.000 0.000 0.311 503 M C 1.773 177.765 176.300 -0.514 0.000 1.127 503 M CA 0.094 54.647 55.300 -1.245 0.000 1.181 503 M CB -0.065 31.866 32.600 -1.114 0.000 1.409 503 M HN 0.303 nan 8.290 nan 0.000 0.461 504 N N 0.228 118.675 118.700 -0.423 0.000 2.396 504 N HA -0.005 4.735 4.740 0.000 0.000 0.180 504 N C -0.219 175.262 175.510 -0.049 0.000 1.028 504 N CA 0.871 53.843 53.050 -0.129 0.000 0.893 504 N CB 0.175 38.631 38.487 -0.052 0.000 0.967 504 N HN 0.565 nan 8.380 nan 0.000 0.440 505 T N 0.778 115.253 114.554 -0.130 0.000 2.876 505 T HA 0.456 4.806 4.350 0.000 0.000 0.289 505 T C 0.291 174.926 174.700 -0.108 0.000 1.014 505 T CA -0.593 61.481 62.100 -0.044 0.000 0.986 505 T CB 2.228 71.128 68.868 0.053 0.000 1.021 505 T HN -0.128 nan 8.240 nan 0.000 0.458 506 I N 3.309 123.836 120.570 -0.071 0.000 2.533 506 I HA 0.266 4.436 4.170 0.000 0.000 0.284 506 I C 0.503 176.589 176.117 -0.051 0.000 1.109 506 I CA 0.259 61.520 61.300 -0.065 0.000 1.412 506 I CB 0.316 38.288 38.000 -0.048 0.000 1.396 506 I HN 0.351 nan 8.210 nan 0.000 0.543 507 R N 4.521 125.001 120.500 -0.034 0.000 2.515 507 R HA 0.376 4.716 4.340 0.000 0.000 0.291 507 R C -1.088 175.248 176.300 0.059 0.000 1.046 507 R CA -0.621 55.484 56.100 0.009 0.000 0.914 507 R CB 2.032 32.326 30.300 -0.009 0.000 1.191 507 R HN 0.710 nan 8.270 nan 0.000 0.435 508 S N 0.171 115.940 115.700 0.114 0.000 2.537 508 S HA 0.665 5.135 4.470 0.000 0.000 0.301 508 S C 0.863 175.540 174.600 0.128 0.000 1.092 508 S CA -0.087 58.194 58.200 0.136 0.000 1.048 508 S CB 1.898 65.201 63.200 0.172 0.000 1.053 508 S HN 0.938 nan 8.310 nan 0.000 0.501 509 G N 0.350 109.216 108.800 0.109 0.000 2.198 509 G HA2 0.020 3.980 3.960 0.000 0.000 0.260 509 G HA3 0.020 3.980 3.960 0.000 0.000 0.260 509 G C 0.362 175.325 174.900 0.105 0.000 1.025 509 G CA 0.005 45.163 45.100 0.098 0.000 0.769 509 G HN 1.510 nan 8.290 nan 0.000 0.507 510 A N -0.372 122.510 122.820 0.103 0.000 2.304 510 A HA 0.782 5.102 4.320 0.000 0.000 0.271 510 A C 1.067 178.725 177.584 0.123 0.000 1.091 510 A CA 0.517 52.615 52.037 0.103 0.000 0.812 510 A CB 0.712 19.765 19.000 0.087 0.000 1.056 510 A HN 1.758 nan 8.150 nan 0.000 0.489 511 G N -0.399 108.481 108.800 0.133 0.000 2.339 511 G HA2 0.510 4.470 3.960 0.000 0.000 0.287 511 G HA3 0.510 4.470 3.960 0.000 0.000 0.287 511 G C -0.779 174.232 174.900 0.186 0.000 1.163 511 G CA -0.142 45.054 45.100 0.160 0.000 0.872 511 G HN 0.724 nan 8.290 nan 0.000 0.464 512 V N 2.321 122.351 119.914 0.194 0.000 2.588 512 V HA 0.635 4.755 4.120 0.000 0.000 0.304 512 V C 0.241 176.464 176.094 0.215 0.000 1.042 512 V CA -0.558 61.874 62.300 0.219 0.000 0.877 512 V CB 1.094 33.046 31.823 0.215 0.000 0.996 512 V HN 1.245 nan 8.190 nan 0.000 0.425 513 C N 3.349 122.787 119.300 0.230 0.000 3.336 513 C HA 0.914 5.374 4.460 0.000 0.000 0.339 513 C C -0.910 174.202 174.990 0.204 0.000 1.468 513 C CA -0.736 58.398 59.018 0.193 0.000 1.287 513 C CB 1.377 29.211 27.740 0.157 0.000 1.682 513 C HN 0.562 nan 8.230 nan 0.000 0.451 514 V N 1.416 121.423 119.914 0.156 0.000 2.680 514 V HA 0.763 4.883 4.120 0.000 0.000 0.309 514 V C -0.646 175.503 176.094 0.092 0.000 1.052 514 V CA -0.444 61.949 62.300 0.154 0.000 0.908 514 V CB 1.618 33.517 31.823 0.126 0.000 1.001 514 V HN 0.893 nan 8.190 nan 0.000 0.431 515 L N 4.384 125.679 121.223 0.120 0.000 2.562 515 L HA 0.541 4.881 4.340 0.000 0.000 0.266 515 L C 0.189 177.109 176.870 0.082 0.000 0.949 515 L CA -0.125 54.682 54.840 -0.055 0.000 0.879 515 L CB 1.398 43.240 42.059 -0.361 0.000 1.278 515 L HN 1.029 nan 8.230 nan 0.000 0.404 516 H N 1.908 121.030 119.070 0.087 0.000 1.452 516 H HA -0.330 4.226 4.556 0.000 0.000 0.090 516 H C 0.128 175.486 175.328 0.050 0.000 0.625 516 H CA 1.386 57.473 56.048 0.065 0.000 1.901 516 H CB -0.505 29.300 29.762 0.072 0.000 2.257 516 H HN 0.651 nan 8.280 nan 0.000 0.961 517 N N 1.004 119.812 118.700 0.180 0.000 2.321 517 N HA 0.259 4.999 4.740 0.000 0.000 0.242 517 N C -1.614 173.879 175.510 -0.029 0.000 1.141 517 N CA 0.253 53.332 53.050 0.049 0.000 0.864 517 N CB 0.604 39.092 38.487 0.002 0.000 1.100 517 N HN 0.342 nan 8.380 nan 0.000 0.510 518 C N 0.082 119.396 119.300 0.024 0.000 2.707 518 C HA 0.553 5.013 4.460 0.000 0.000 0.313 518 C C -0.395 174.577 174.990 -0.030 0.000 1.209 518 C CA -1.159 57.789 59.018 -0.115 0.000 1.635 518 C CB 1.172 28.777 27.740 -0.225 0.000 2.206 518 C HN 0.168 nan 8.230 nan 0.000 0.485 519 I N 2.512 122.976 120.570 -0.177 0.000 2.321 519 I HA 0.320 4.490 4.170 0.000 0.000 0.291 519 I C -0.547 175.585 176.117 0.025 0.000 0.998 519 I CA -0.235 61.034 61.300 -0.051 0.000 1.227 519 I CB 0.129 37.991 38.000 -0.229 0.000 1.368 519 I HN 0.576 nan 8.210 nan 0.000 0.466 520 Y N 3.920 124.267 120.300 0.078 0.000 2.334 520 Y HA 0.607 5.157 4.550 0.000 0.000 0.328 520 Y C 0.517 176.547 175.900 0.218 0.000 1.130 520 Y CA -0.806 57.380 58.100 0.145 0.000 1.163 520 Y CB 1.805 40.316 38.460 0.084 0.000 1.207 520 Y HN 0.627 nan 8.280 nan 0.000 0.471 521 A N 2.214 125.255 122.820 0.369 0.000 2.340 521 A HA 0.827 5.147 4.320 0.000 0.000 0.297 521 A C -1.011 176.690 177.584 0.195 0.000 1.195 521 A CA -0.543 51.642 52.037 0.246 0.000 0.769 521 A CB 0.094 19.172 19.000 0.129 0.000 1.163 521 A HN 0.766 nan 8.150 nan 0.000 0.472 522 A N 2.282 125.215 122.820 0.189 0.000 2.318 522 A HA 0.870 5.190 4.320 0.000 0.000 0.324 522 A C 0.938 178.564 177.584 0.070 0.000 1.170 522 A CA 0.374 52.494 52.037 0.137 0.000 0.810 522 A CB 0.318 19.420 19.000 0.170 0.000 1.198 522 A HN 2.822 nan 8.150 nan 0.000 0.484 523 G N 1.388 110.200 108.800 0.019 0.000 2.552 523 G HA2 0.450 4.410 3.960 0.000 0.000 0.265 523 G HA3 0.450 4.410 3.960 0.000 0.000 0.265 523 G C 1.280 176.210 174.900 0.051 0.000 1.234 523 G CA 0.673 45.778 45.100 0.008 0.000 0.944 523 G HN 3.122 nan 8.290 nan 0.000 0.568 524 G N -2.427 106.421 108.800 0.080 0.000 2.500 524 G HA2 0.443 4.403 3.960 0.000 0.000 0.209 524 G HA3 0.443 4.403 3.960 0.000 0.000 0.209 524 G C -0.655 174.357 174.900 0.187 0.000 1.283 524 G CA 0.490 45.661 45.100 0.119 0.000 0.960 524 G HN 2.393 nan 8.290 nan 0.000 0.528 525 Y N 1.426 121.738 120.300 0.021 0.000 2.406 525 Y HA 0.561 5.112 4.550 0.000 0.000 0.340 525 Y C 0.587 176.491 175.900 0.006 0.000 0.975 525 Y CA -0.175 57.933 58.100 0.014 0.000 1.056 525 Y CB 1.939 40.400 38.460 0.002 0.000 1.210 525 Y HN 0.696 nan 8.280 nan 0.000 0.448 526 D N 2.162 122.289 120.400 -0.454 0.000 2.363 526 D HA 0.262 4.903 4.640 0.000 0.000 0.214 526 D C 1.359 177.408 176.300 -0.418 0.000 1.093 526 D CA 0.626 54.435 54.000 -0.318 0.000 0.837 526 D CB 0.391 41.073 40.800 -0.197 0.000 0.948 526 D HN 0.949 nan 8.370 nan 0.000 0.507 527 G N 0.502 108.785 108.800 -0.861 0.000 2.278 527 G HA2 -0.308 3.652 3.960 0.000 0.000 0.210 527 G HA3 -0.308 3.652 3.960 0.000 0.000 0.210 527 G C 1.000 175.608 174.900 -0.487 0.000 1.000 527 G CA 0.390 45.207 45.100 -0.471 0.000 0.635 527 G HN 0.479 nan 8.290 nan 0.000 0.495 528 Q N -0.620 118.794 119.800 -0.642 0.000 2.459 528 Q HA 0.367 4.707 4.340 0.000 0.000 0.260 528 Q C -0.111 175.764 176.000 -0.207 0.000 0.828 528 Q CA 0.347 55.985 55.803 -0.275 0.000 0.987 528 Q CB 1.124 29.769 28.738 -0.155 0.000 1.216 528 Q HN 0.425 nan 8.270 nan 0.000 0.558 529 D N 0.658 120.854 120.400 -0.341 0.000 2.645 529 D HA 0.256 4.896 4.640 0.000 0.000 0.228 529 D C -0.923 175.424 176.300 0.079 0.000 1.148 529 D CA -0.584 53.394 54.000 -0.036 0.000 0.860 529 D CB 1.886 42.670 40.800 -0.027 0.000 1.548 529 D HN -0.118 nan 8.370 nan 0.000 0.460 530 Q N 0.494 120.452 119.800 0.264 0.000 2.373 530 Q HA 0.394 4.735 4.340 0.000 0.000 0.255 530 Q C -0.433 175.718 176.000 0.251 0.000 0.980 530 Q CA 0.190 56.159 55.803 0.277 0.000 0.882 530 Q CB 0.889 29.728 28.738 0.168 0.000 1.249 530 Q HN 0.268 nan 8.270 nan 0.000 0.438 531 L N 2.008 123.320 121.223 0.147 0.000 2.325 531 L HA 0.426 4.766 4.340 0.000 0.000 0.278 531 L C 0.691 177.434 176.870 -0.212 0.000 1.023 531 L CA -0.721 54.125 54.840 0.011 0.000 0.811 531 L CB 1.226 43.284 42.059 -0.001 0.000 1.249 531 L HN 0.744 nan 8.230 nan 0.000 0.431 532 N N -0.616 117.732 118.700 -0.586 0.000 2.205 532 N HA -0.023 4.717 4.740 0.000 0.000 0.201 532 N C 0.268 175.599 175.510 -0.299 0.000 1.128 532 N CA -0.254 52.466 53.050 -0.550 0.000 0.867 532 N CB 0.177 38.180 38.487 -0.808 0.000 0.996 532 N HN 0.573 nan 8.380 nan 0.000 0.503 533 S N -0.065 115.536 115.700 -0.166 0.000 2.593 533 S HA 0.538 5.008 4.470 0.000 0.000 0.269 533 S C 0.011 174.677 174.600 0.111 0.000 1.334 533 S CA -0.551 57.659 58.200 0.017 0.000 1.015 533 S CB 1.366 64.631 63.200 0.107 0.000 0.912 533 S HN -0.023 nan 8.310 nan 0.000 0.541 534 V N 2.525 122.586 119.914 0.246 0.000 2.686 534 V HA 0.580 4.700 4.120 0.000 0.000 0.306 534 V C -0.506 175.722 176.094 0.223 0.000 1.065 534 V CA -0.708 61.730 62.300 0.231 0.000 0.894 534 V CB 1.513 33.508 31.823 0.286 0.000 1.004 534 V HN 1.100 nan 8.190 nan 0.000 0.424 535 E N 4.414 124.664 120.200 0.084 0.000 2.369 535 E HA 0.824 5.174 4.350 0.000 0.000 0.270 535 E C -1.089 175.556 176.600 0.076 0.000 0.909 535 E CA -1.323 55.041 56.400 -0.060 0.000 0.775 535 E CB 3.033 32.482 29.700 -0.419 0.000 1.270 535 E HN 0.703 nan 8.360 nan 0.000 0.445 536 R N 0.943 121.398 120.500 -0.074 0.000 2.686 536 R HA 0.417 4.757 4.340 0.000 0.000 0.283 536 R C -1.744 174.291 176.300 -0.442 0.000 0.978 536 R CA -0.994 54.875 56.100 -0.384 0.000 0.897 536 R CB 1.299 30.957 30.300 -1.070 0.000 1.192 536 R HN 0.684 nan 8.270 nan 0.000 0.457 537 Y N 2.439 122.107 120.300 -1.053 0.000 2.335 537 Y HA 0.219 4.769 4.550 0.000 0.000 0.339 537 Y C -0.709 174.744 175.900 -0.744 0.000 0.987 537 Y CA -0.870 56.398 58.100 -1.387 0.000 1.140 537 Y CB 1.342 38.495 38.460 -2.179 0.000 1.173 537 Y HN 0.734 nan 8.280 nan 0.000 0.486 538 D N 5.875 125.674 120.400 -1.001 0.000 2.339 538 D HA 0.035 4.675 4.640 0.000 0.000 0.241 538 D C 1.195 176.918 176.300 -0.961 0.000 1.183 538 D CA 0.054 53.630 54.000 -0.706 0.000 0.859 538 D CB 1.390 41.916 40.800 -0.457 0.000 1.067 538 D HN 0.625 nan 8.370 nan 0.000 0.484 539 V N 1.954 121.491 119.914 -0.628 0.000 3.026 539 V HA -0.115 4.005 4.120 0.000 0.000 0.265 539 V C 1.666 177.622 176.094 -0.229 0.000 1.121 539 V CA 1.629 63.687 62.300 -0.402 0.000 1.142 539 V CB -0.474 31.314 31.823 -0.058 0.000 0.730 539 V HN 0.613 nan 8.190 nan 0.000 0.503 540 E N 1.757 121.818 120.200 -0.233 0.000 2.099 540 E HA -0.136 4.214 4.350 0.000 0.000 0.191 540 E C 2.189 178.697 176.600 -0.153 0.000 0.962 540 E CA 1.352 57.672 56.400 -0.133 0.000 0.826 540 E CB -0.046 29.594 29.700 -0.100 0.000 0.788 540 E HN 0.779 nan 8.360 nan 0.000 0.461 541 T N -1.972 112.448 114.554 -0.224 0.000 3.081 541 T HA 0.083 4.433 4.350 0.000 0.000 0.255 541 T C 0.344 174.923 174.700 -0.202 0.000 1.113 541 T CA 0.598 62.591 62.100 -0.179 0.000 1.082 541 T CB -0.109 68.661 68.868 -0.163 0.000 0.939 541 T HN 0.320 nan 8.240 nan 0.000 0.506 542 E N 1.321 121.290 120.200 -0.386 0.000 2.637 542 E HA -0.165 4.185 4.350 0.000 0.000 0.265 542 E C -0.243 176.253 176.600 -0.174 0.000 1.073 542 E CA 0.684 56.887 56.400 -0.328 0.000 0.778 542 E CB -2.454 27.265 29.700 0.031 0.000 1.362 542 E HN 0.864 nan 8.360 nan 0.000 0.413 543 T N -3.124 111.223 114.554 -0.345 0.000 2.932 543 T HA 0.611 4.961 4.350 0.000 0.000 0.289 543 T C -0.488 174.095 174.700 -0.194 0.000 1.039 543 T CA -0.769 61.261 62.100 -0.116 0.000 1.024 543 T CB 1.274 70.090 68.868 -0.087 0.000 1.090 543 T HN 0.245 nan 8.240 nan 0.000 0.496 544 W N 0.989 122.285 121.300 -0.006 0.000 2.429 544 W HA 0.571 5.231 4.660 -0.000 0.000 0.314 544 W C -0.265 176.151 176.519 -0.172 0.000 1.062 544 W CA -0.399 56.900 57.345 -0.077 0.000 1.211 544 W CB 2.166 31.570 29.460 -0.095 0.000 1.305 544 W HN 0.698 nan 8.180 nan 0.000 0.476 545 T N 3.902 118.459 114.554 0.004 0.000 2.861 545 T HA 0.425 4.776 4.350 0.000 0.000 0.287 545 T C -0.787 173.860 174.700 -0.089 0.000 1.003 545 T CA -0.692 61.388 62.100 -0.034 0.000 0.977 545 T CB 0.788 69.646 68.868 -0.017 0.000 0.996 545 T HN -0.061 nan 8.240 nan 0.000 0.448 546 F N 2.448 122.449 119.950 0.085 0.000 2.429 546 F HA 0.453 4.981 4.527 0.000 0.000 0.348 546 F C 1.035 176.882 175.800 0.077 0.000 1.109 546 F CA -0.304 57.742 58.000 0.076 0.000 1.232 546 F CB 0.641 39.678 39.000 0.062 0.000 1.157 546 F HN 0.365 nan 8.300 nan 0.000 0.564 547 V N 0.083 120.168 119.914 0.286 0.000 3.352 547 V HA 0.895 5.015 4.120 0.000 0.000 0.299 547 V C 0.120 176.393 176.094 0.298 0.000 1.228 547 V CA -1.351 61.102 62.300 0.254 0.000 1.017 547 V CB 0.731 32.675 31.823 0.202 0.000 1.237 547 V HN 0.891 nan 8.190 nan 0.000 0.472 548 A N 1.974 125.005 122.820 0.352 0.000 2.498 548 A HA 0.577 4.897 4.320 0.000 0.000 0.239 548 A C -1.965 175.883 177.584 0.440 0.000 1.068 548 A CA -0.866 51.397 52.037 0.376 0.000 0.766 548 A CB -0.804 18.471 19.000 0.458 0.000 1.003 548 A HN 0.845 nan 8.150 nan 0.000 0.497 549 P HA 0.204 nan 4.420 nan 0.000 0.276 549 P C -0.221 176.934 177.300 -0.242 0.000 1.244 549 P CA -0.196 62.912 63.100 0.014 0.000 0.801 549 P CB 0.608 32.263 31.700 -0.076 0.000 1.006 550 M N 1.938 121.132 119.600 -0.677 0.000 2.207 550 M HA 0.086 4.566 4.480 0.000 0.000 0.311 550 M C 1.976 178.013 176.300 -0.439 0.000 1.127 550 M CA -0.122 54.562 55.300 -1.026 0.000 1.181 550 M CB 0.245 32.281 32.600 -0.940 0.000 1.409 550 M HN 0.241 nan 8.290 nan 0.000 0.461 551 R N 0.321 120.633 120.500 -0.313 0.000 2.115 551 R HA 0.004 4.344 4.340 0.000 0.000 0.230 551 R C 0.069 176.124 176.300 -0.409 0.000 1.111 551 R CA 1.288 57.219 56.100 -0.282 0.000 0.976 551 R CB -0.784 29.365 30.300 -0.253 0.000 0.870 551 R HN 0.631 nan 8.270 nan 0.000 0.445 552 H N -0.378 118.617 119.070 -0.124 0.000 2.495 552 H HA 0.312 4.868 4.556 0.000 0.000 0.348 552 H C -0.273 175.009 175.328 -0.076 0.000 1.113 552 H CA -0.571 55.450 56.048 -0.046 0.000 1.195 552 H CB 1.166 30.904 29.762 -0.040 0.000 1.521 552 H HN 0.052 nan 8.280 nan 0.000 0.509 553 H N 3.236 122.303 119.070 -0.006 0.000 2.848 553 H HA 0.309 4.865 4.556 0.000 0.000 0.341 553 H C -0.012 175.303 175.328 -0.022 0.000 1.060 553 H CA 0.327 56.354 56.048 -0.035 0.000 1.444 553 H CB 0.685 30.421 29.762 -0.044 0.000 1.446 553 H HN 0.537 nan 8.280 nan 0.000 0.583 554 R N 1.271 121.809 120.500 0.064 0.000 2.561 554 R HA 0.246 4.586 4.340 0.000 0.000 0.266 554 R C -1.125 175.218 176.300 0.071 0.000 1.091 554 R CA -0.637 55.492 56.100 0.047 0.000 0.927 554 R CB 1.841 32.157 30.300 0.026 0.000 1.240 554 R HN 0.695 nan 8.270 nan 0.000 0.449 555 S N 0.617 116.375 115.700 0.097 0.000 2.638 555 S HA 0.742 5.212 4.470 0.000 0.000 0.302 555 S C 0.436 175.100 174.600 0.106 0.000 1.096 555 S CA -0.200 58.069 58.200 0.114 0.000 0.953 555 S CB 2.037 65.320 63.200 0.138 0.000 1.107 555 S HN 1.200 nan 8.310 nan 0.000 0.503 556 A N 0.262 123.139 122.820 0.095 0.000 2.745 556 A HA -0.134 4.186 4.320 0.000 0.000 0.296 556 A C 0.227 177.884 177.584 0.122 0.000 1.500 556 A CA 1.075 53.171 52.037 0.098 0.000 0.766 556 A CB -2.755 16.293 19.000 0.080 0.000 1.030 556 A HN 1.533 nan 8.150 nan 0.000 0.489 557 L N -2.654 118.638 121.223 0.116 0.000 2.421 557 L HA 0.858 5.198 4.340 0.000 0.000 0.263 557 L C 0.813 177.766 176.870 0.140 0.000 1.122 557 L CA -0.330 54.584 54.840 0.123 0.000 0.804 557 L CB 0.812 42.933 42.059 0.104 0.000 1.150 557 L HN 0.513 nan 8.230 nan 0.000 0.457 558 G N 1.010 109.903 108.800 0.154 0.000 2.425 558 G HA2 0.624 4.584 3.960 0.000 0.000 0.302 558 G HA3 0.624 4.584 3.960 0.000 0.000 0.302 558 G C -1.147 173.866 174.900 0.188 0.000 1.159 558 G CA -0.578 44.624 45.100 0.170 0.000 0.865 558 G HN 0.784 nan 8.290 nan 0.000 0.515 559 I N -0.406 120.283 120.570 0.197 0.000 2.827 559 I HA 0.714 4.884 4.170 0.000 0.000 0.298 559 I C -0.574 175.674 176.117 0.217 0.000 1.235 559 I CA -0.406 61.026 61.300 0.221 0.000 1.021 559 I CB 2.599 40.725 38.000 0.211 0.000 1.259 559 I HN 0.749 nan 8.210 nan 0.000 0.427 560 T N 4.140 118.841 114.554 0.245 0.000 2.718 560 T HA 0.598 4.948 4.350 0.000 0.000 0.306 560 T C -1.966 172.887 174.700 0.255 0.000 1.485 560 T CA -0.355 61.877 62.100 0.221 0.000 0.997 560 T CB 1.566 70.548 68.868 0.191 0.000 1.504 560 T HN 0.299 nan 8.240 nan 0.000 0.497 561 V N 3.191 123.236 119.914 0.217 0.000 2.555 561 V HA 0.610 4.730 4.120 0.000 0.000 0.302 561 V C -0.658 175.602 176.094 0.276 0.000 1.038 561 V CA -0.625 61.806 62.300 0.218 0.000 0.887 561 V CB 1.641 33.529 31.823 0.107 0.000 0.991 561 V HN 0.898 nan 8.190 nan 0.000 0.434 562 H N 4.554 123.750 119.070 0.210 0.000 3.017 562 H HA 0.268 4.824 4.556 0.000 0.000 0.340 562 H C -0.494 174.934 175.328 0.166 0.000 1.014 562 H CA -0.396 55.737 56.048 0.142 0.000 1.341 562 H CB 1.417 31.201 29.762 0.037 0.000 1.739 562 H HN 0.822 nan 8.280 nan 0.000 0.506 563 Q N 3.268 122.868 119.800 -0.333 0.000 2.451 563 Q HA -0.211 4.129 4.340 0.000 0.000 0.305 563 Q C 0.837 176.773 176.000 -0.107 0.000 1.345 563 Q CA 1.002 56.635 55.803 -0.284 0.000 0.854 563 Q CB -1.506 26.947 28.738 -0.476 0.000 1.162 563 Q HN 1.157 nan 8.270 nan 0.000 0.440 564 G N -0.385 108.385 108.800 -0.050 0.000 2.153 564 G HA2 -0.334 3.626 3.960 0.000 0.000 0.252 564 G HA3 -0.334 3.626 3.960 0.000 0.000 0.252 564 G C -0.045 174.780 174.900 -0.125 0.000 0.994 564 G CA 0.941 46.008 45.100 -0.054 0.000 0.698 564 G HN 0.337 nan 8.290 nan 0.000 0.521 565 K N -0.762 119.590 120.400 -0.080 0.000 2.435 565 K HA 0.704 5.025 4.320 0.000 0.000 0.251 565 K C -0.167 176.377 176.600 -0.093 0.000 0.954 565 K CA -1.051 55.131 56.287 -0.175 0.000 0.820 565 K CB 2.080 34.431 32.500 -0.249 0.000 1.292 565 K HN 0.119 nan 8.250 nan 0.000 0.436 566 I N 2.221 122.668 120.570 -0.204 0.000 2.385 566 I HA 0.277 4.447 4.170 0.000 0.000 0.294 566 I C -0.964 175.134 176.117 -0.032 0.000 0.988 566 I CA -0.701 60.571 61.300 -0.047 0.000 1.265 566 I CB 0.608 38.529 38.000 -0.132 0.000 1.388 566 I HN 0.405 nan 8.210 nan 0.000 0.480 567 Y N 4.742 125.146 120.300 0.173 0.000 2.376 567 Y HA 0.515 5.066 4.550 0.000 0.000 0.340 567 Y C -0.088 175.964 175.900 0.254 0.000 0.965 567 Y CA -0.991 57.246 58.100 0.229 0.000 1.078 567 Y CB 2.013 40.582 38.460 0.181 0.000 1.193 567 Y HN 0.265 nan 8.280 nan 0.000 0.452 568 V N 2.096 122.257 119.914 0.412 0.000 2.555 568 V HA 0.785 4.905 4.120 0.000 0.000 0.302 568 V C -1.156 175.074 176.094 0.228 0.000 1.038 568 V CA -1.032 61.438 62.300 0.283 0.000 0.887 568 V CB 1.625 33.563 31.823 0.192 0.000 0.991 568 V HN 0.541 nan 8.190 nan 0.000 0.434 569 L N 5.467 126.806 121.223 0.193 0.000 2.376 569 L HA 0.948 5.288 4.340 0.000 0.000 0.275 569 L C 0.864 177.810 176.870 0.127 0.000 0.987 569 L CA 1.053 55.994 54.840 0.168 0.000 0.828 569 L CB 1.163 43.344 42.059 0.203 0.000 1.249 569 L HN 1.380 nan 8.230 nan 0.000 0.409 570 G N 2.204 111.054 108.800 0.083 0.000 2.564 570 G HA2 0.297 4.257 3.960 0.000 0.000 0.273 570 G HA3 0.297 4.257 3.960 0.000 0.000 0.273 570 G C 0.307 175.255 174.900 0.081 0.000 1.242 570 G CA -0.087 45.057 45.100 0.073 0.000 0.951 570 G HN 1.774 nan 8.290 nan 0.000 0.564 571 G N -2.654 106.224 108.800 0.131 0.000 2.466 571 G HA2 0.473 4.434 3.960 0.000 0.000 0.316 571 G HA3 0.473 4.434 3.960 0.000 0.000 0.316 571 G C -0.742 174.230 174.900 0.121 0.000 1.270 571 G CA 0.431 45.611 45.100 0.135 0.000 0.982 571 G HN 2.399 nan 8.290 nan 0.000 0.506 572 Y N 1.347 121.583 120.300 -0.108 0.000 2.425 572 Y HA 0.579 5.130 4.550 0.000 0.000 0.344 572 Y C 0.447 176.252 175.900 -0.157 0.000 0.969 572 Y CA -0.297 57.623 58.100 -0.300 0.000 1.052 572 Y CB 2.012 40.187 38.460 -0.475 0.000 1.215 572 Y HN 0.685 nan 8.280 nan 0.000 0.451 573 D N 2.242 122.226 120.400 -0.693 0.000 2.402 573 D HA 0.250 4.890 4.640 0.000 0.000 0.216 573 D C 1.327 177.288 176.300 -0.565 0.000 1.128 573 D CA 0.418 54.163 54.000 -0.427 0.000 0.833 573 D CB 0.236 40.928 40.800 -0.180 0.000 0.971 573 D HN 0.997 nan 8.370 nan 0.000 0.503 574 G N -0.016 108.048 108.800 -1.227 0.000 2.176 574 G HA2 -0.324 3.636 3.960 0.000 0.000 0.232 574 G HA3 -0.324 3.636 3.960 0.000 0.000 0.232 574 G C 0.659 175.318 174.900 -0.403 0.000 0.986 574 G CA 0.494 45.202 45.100 -0.653 0.000 0.643 574 G HN 0.576 nan 8.290 nan 0.000 0.522 575 H N -1.125 117.542 119.070 -0.672 0.000 2.636 575 H HA 0.215 4.771 4.556 0.000 0.000 0.202 575 H C -0.013 175.253 175.328 -0.102 0.000 0.870 575 H CA 1.187 57.096 56.048 -0.231 0.000 0.943 575 H CB 1.269 30.936 29.762 -0.159 0.000 1.259 575 H HN 0.322 nan 8.280 nan 0.000 0.440 576 T N 0.705 115.112 114.554 -0.246 0.000 2.900 576 T HA 0.323 4.673 4.350 0.000 0.000 0.295 576 T C -1.215 173.434 174.700 -0.086 0.000 1.044 576 T CA -0.526 61.518 62.100 -0.093 0.000 0.995 576 T CB 1.799 70.627 68.868 -0.067 0.000 1.072 576 T HN 0.045 nan 8.240 nan 0.000 0.473 577 F N 2.378 122.446 119.950 0.197 0.000 2.413 577 F HA 0.389 4.916 4.527 0.000 0.000 0.359 577 F C 0.578 176.378 175.800 0.000 0.000 1.122 577 F CA -0.916 57.207 58.000 0.204 0.000 1.160 577 F CB 0.119 39.280 39.000 0.269 0.000 1.146 577 F HN 0.222 nan 8.300 nan 0.000 0.514 578 L N 4.200 125.458 121.223 0.059 0.000 2.453 578 L HA 0.069 4.409 4.340 0.000 0.000 0.272 578 L C 0.971 177.811 176.870 -0.051 0.000 1.182 578 L CA -0.123 54.691 54.840 -0.044 0.000 0.858 578 L CB 0.493 42.491 42.059 -0.102 0.000 1.120 578 L HN 0.587 nan 8.230 nan 0.000 0.474 579 D N -0.622 119.714 120.400 -0.106 0.000 2.379 579 D HA -0.041 4.599 4.640 0.000 0.000 0.208 579 D C 0.914 177.159 176.300 -0.092 0.000 1.065 579 D CA -0.154 53.778 54.000 -0.113 0.000 0.848 579 D CB 0.195 40.906 40.800 -0.149 0.000 0.949 579 D HN 0.329 nan 8.370 nan 0.000 0.509 580 S N 0.297 115.919 115.700 -0.129 0.000 2.546 580 S HA 0.212 4.683 4.470 0.000 0.000 0.290 580 S C -0.175 174.423 174.600 -0.003 0.000 1.290 580 S CA -0.467 57.666 58.200 -0.112 0.000 1.069 580 S CB 0.364 63.358 63.200 -0.344 0.000 0.846 580 S HN 0.051 nan 8.310 nan 0.000 0.495 581 V N 6.182 126.135 119.914 0.064 0.000 2.409 581 V HA 0.463 4.583 4.120 0.000 0.000 0.291 581 V C 0.025 176.224 176.094 0.175 0.000 1.020 581 V CA -0.631 61.747 62.300 0.130 0.000 0.848 581 V CB 1.456 33.346 31.823 0.111 0.000 0.990 581 V HN 0.928 nan 8.190 nan 0.000 0.430 582 E N 2.285 122.623 120.200 0.230 0.000 2.235 582 E HA 0.612 4.962 4.350 0.000 0.000 0.265 582 E C -1.202 175.617 176.600 0.364 0.000 0.940 582 E CA -0.545 56.039 56.400 0.307 0.000 0.819 582 E CB 2.453 32.341 29.700 0.313 0.000 1.206 582 E HN 0.691 nan 8.360 nan 0.000 0.409 583 C N 2.853 122.315 119.300 0.269 0.000 2.482 583 C HA 0.462 4.922 4.460 0.000 0.000 0.317 583 C C -1.325 173.558 174.990 -0.179 0.000 1.197 583 C CA -0.576 58.353 59.018 -0.149 0.000 1.432 583 C CB -0.207 27.268 27.740 -0.442 0.000 2.062 583 C HN 0.868 nan 8.230 nan 0.000 0.471 584 Y N 4.656 124.496 120.300 -0.768 0.000 2.328 584 Y HA 0.490 5.040 4.550 -0.000 0.000 0.337 584 Y C -0.089 175.401 175.900 -0.682 0.000 1.008 584 Y CA 0.125 57.508 58.100 -1.195 0.000 1.129 584 Y CB 0.704 37.943 38.460 -2.036 0.000 1.185 584 Y HN 0.768 nan 8.280 nan 0.000 0.476 585 D N 8.943 128.678 120.400 -1.108 0.000 2.427 585 D HA 0.242 4.882 4.640 0.000 0.000 0.226 585 D C -1.941 173.708 176.300 -1.084 0.000 1.076 585 D CA -2.707 50.815 54.000 -0.797 0.000 0.849 585 D CB 1.852 42.373 40.800 -0.466 0.000 1.052 585 D HN 0.354 nan 8.370 nan 0.000 0.515 586 P HA -0.084 nan 4.420 nan 0.000 0.222 586 P C 0.493 177.674 177.300 -0.198 0.000 1.147 586 P CA 0.635 63.483 63.100 -0.420 0.000 0.790 586 P CB 0.688 32.332 31.700 -0.094 0.000 0.780 587 D N 0.271 120.561 120.400 -0.183 0.000 2.144 587 D HA -0.088 4.552 4.640 0.000 0.000 0.200 587 D C 2.039 178.275 176.300 -0.106 0.000 0.978 587 D CA 1.775 55.719 54.000 -0.094 0.000 0.833 587 D CB -0.354 40.398 40.800 -0.080 0.000 0.961 587 D HN 0.320 nan 8.370 nan 0.000 0.470 588 S N -0.441 115.155 115.700 -0.174 0.000 2.524 588 S HA 0.018 4.488 4.470 0.000 0.000 0.215 588 S C 0.423 174.948 174.600 -0.125 0.000 0.986 588 S CA 0.319 58.442 58.200 -0.128 0.000 0.911 588 S CB 0.539 63.663 63.200 -0.126 0.000 0.805 588 S HN -0.009 nan 8.310 nan 0.000 0.501 589 D N 1.621 121.885 120.400 -0.226 0.000 2.699 589 D HA -0.144 4.497 4.640 0.000 0.000 0.239 589 D C -0.166 176.120 176.300 -0.023 0.000 1.136 589 D CA 1.343 55.290 54.000 -0.088 0.000 0.668 589 D CB -1.562 39.307 40.800 0.114 0.000 1.060 589 D HN 0.755 nan 8.370 nan 0.000 0.429 590 T N -2.889 111.514 114.554 -0.252 0.000 2.903 590 T HA 0.693 5.044 4.350 0.000 0.000 0.299 590 T C -0.441 174.180 174.700 -0.133 0.000 1.093 590 T CA -0.980 61.091 62.100 -0.049 0.000 1.002 590 T CB 1.032 69.881 68.868 -0.032 0.000 1.127 590 T HN 0.182 nan 8.240 nan 0.000 0.488 591 W N 1.676 123.041 121.300 0.110 0.000 2.551 591 W HA 0.651 5.311 4.660 -0.000 0.000 0.330 591 W C 0.314 176.859 176.519 0.043 0.000 1.063 591 W CA -0.333 57.078 57.345 0.109 0.000 1.222 591 W CB 2.088 31.632 29.460 0.139 0.000 1.349 591 W HN 1.020 nan 8.180 nan 0.000 0.536 592 S N 0.595 116.452 115.700 0.261 0.000 2.599 592 S HA 0.544 5.014 4.470 0.000 0.000 0.287 592 S C -1.035 173.681 174.600 0.194 0.000 1.105 592 S CA -1.056 57.249 58.200 0.176 0.000 0.899 592 S CB 2.051 65.306 63.200 0.091 0.000 1.100 592 S HN 0.380 nan 8.310 nan 0.000 0.482 593 E N 0.650 120.949 120.200 0.165 0.000 2.223 593 E HA 0.376 4.726 4.350 0.000 0.000 0.282 593 E C 0.680 177.366 176.600 0.144 0.000 1.046 593 E CA -0.309 56.191 56.400 0.166 0.000 0.857 593 E CB 0.966 30.760 29.700 0.156 0.000 1.055 593 E HN 0.661 nan 8.360 nan 0.000 0.409 594 V N 1.065 121.069 119.914 0.151 0.000 3.570 594 V HA 0.379 4.499 4.120 0.000 0.000 0.257 594 V C 0.748 176.929 176.094 0.143 0.000 1.272 594 V CA 0.589 62.986 62.300 0.162 0.000 1.079 594 V CB 0.364 32.328 31.823 0.234 0.000 0.829 594 V HN 0.555 nan 8.190 nan 0.000 0.454 595 T N 0.667 115.273 114.554 0.087 0.000 2.663 595 T HA 0.505 4.855 4.350 0.000 0.000 0.305 595 T C -1.836 172.923 174.700 0.099 0.000 1.660 595 T CA -0.531 61.626 62.100 0.095 0.000 0.976 595 T CB 1.863 70.698 68.868 -0.057 0.000 1.705 595 T HN 0.872 nan 8.240 nan 0.000 0.494 596 R N 1.521 122.106 120.500 0.141 0.000 2.686 596 R HA 0.760 5.100 4.340 0.000 0.000 0.283 596 R C -0.121 176.126 176.300 -0.089 0.000 0.978 596 R CA -1.031 55.086 56.100 0.027 0.000 0.897 596 R CB 1.402 31.688 30.300 -0.024 0.000 1.192 596 R HN 0.558 nan 8.270 nan 0.000 0.457 597 M N 1.384 120.845 119.600 -0.233 0.000 2.167 597 M HA 0.036 4.516 4.480 0.000 0.000 0.300 597 M C 1.472 177.391 176.300 -0.635 0.000 1.171 597 M CA 0.453 55.335 55.300 -0.697 0.000 1.171 597 M CB 0.965 33.311 32.600 -0.422 0.000 1.396 597 M HN 0.960 nan 8.290 nan 0.000 0.466 598 T N -2.686 111.390 114.554 -0.797 0.000 2.962 598 T HA -0.013 4.337 4.350 0.000 0.000 0.270 598 T C 0.491 174.977 174.700 -0.356 0.000 1.088 598 T CA 0.848 62.637 62.100 -0.519 0.000 1.127 598 T CB -0.339 68.227 68.868 -0.503 0.000 0.883 598 T HN 0.741 nan 8.240 nan 0.000 0.493 599 S N -0.940 114.563 115.700 -0.328 0.000 2.552 599 S HA 0.632 5.102 4.470 0.000 0.000 0.272 599 S C -0.126 174.325 174.600 -0.248 0.000 1.150 599 S CA -0.813 57.221 58.200 -0.276 0.000 0.849 599 S CB 1.134 64.184 63.200 -0.249 0.000 1.113 599 S HN 0.537 nan 8.310 nan 0.000 0.458 600 G N 1.087 109.706 108.800 -0.302 0.000 2.441 600 G HA2 0.539 4.499 3.960 0.000 0.000 0.243 600 G HA3 0.539 4.499 3.960 0.000 0.000 0.243 600 G C -0.092 174.722 174.900 -0.145 0.000 1.281 600 G CA -0.572 44.408 45.100 -0.200 0.000 0.854 600 G HN 1.082 nan 8.290 nan 0.000 0.560 601 R N -0.484 120.071 120.500 0.091 0.000 2.728 601 R HA 0.628 4.968 4.340 0.000 0.000 0.274 601 R C -0.877 175.626 176.300 0.338 0.000 1.032 601 R CA -0.735 55.499 56.100 0.223 0.000 0.866 601 R CB 0.724 31.099 30.300 0.125 0.000 1.263 601 R HN 0.770 nan 8.270 nan 0.000 0.475 602 S N -0.897 115.071 115.700 0.447 0.000 2.709 602 S HA 0.723 5.193 4.470 0.000 0.000 0.302 602 S C 0.675 175.431 174.600 0.259 0.000 1.127 602 S CA -0.283 58.130 58.200 0.355 0.000 0.905 602 S CB 1.653 65.108 63.200 0.424 0.000 1.151 602 S HN 1.762 nan 8.310 nan 0.000 0.510 603 G N -0.242 108.667 108.800 0.182 0.000 2.221 603 G HA2 -0.173 3.787 3.960 0.000 0.000 0.265 603 G HA3 -0.173 3.787 3.960 0.000 0.000 0.265 603 G C 0.124 175.099 174.900 0.124 0.000 1.041 603 G CA 0.181 45.359 45.100 0.130 0.000 0.807 603 G HN 1.894 nan 8.290 nan 0.000 0.502 604 V N -1.829 118.169 119.914 0.140 0.000 3.036 604 V HA 0.935 5.055 4.120 0.000 0.000 0.308 604 V C 0.972 177.151 176.094 0.142 0.000 1.070 604 V CA -0.169 62.213 62.300 0.137 0.000 1.056 604 V CB 1.764 33.681 31.823 0.157 0.000 1.084 604 V HN 1.240 nan 8.190 nan 0.000 0.471 605 G N 0.904 109.794 108.800 0.149 0.000 2.371 605 G HA2 0.623 4.583 3.960 0.000 0.000 0.326 605 G HA3 0.623 4.583 3.960 0.000 0.000 0.326 605 G C -1.056 173.960 174.900 0.193 0.000 1.127 605 G CA -0.604 44.596 45.100 0.166 0.000 0.885 605 G HN 1.051 nan 8.290 nan 0.000 0.477 606 V N 0.339 120.369 119.914 0.195 0.000 2.841 606 V HA 0.918 5.038 4.120 0.000 0.000 0.310 606 V C 0.125 176.337 176.094 0.195 0.000 1.090 606 V CA -0.297 62.127 62.300 0.206 0.000 0.930 606 V CB 1.317 33.259 31.823 0.199 0.000 1.014 606 V HN 1.419 nan 8.190 nan 0.000 0.425 607 A N 2.892 125.832 122.820 0.200 0.000 2.564 607 A HA 0.899 5.219 4.320 0.000 0.000 0.291 607 A C -1.848 175.844 177.584 0.180 0.000 1.102 607 A CA -0.551 51.588 52.037 0.169 0.000 0.660 607 A CB 1.802 20.890 19.000 0.145 0.000 1.283 607 A HN 0.795 nan 8.150 nan 0.000 0.430 608 V N 0.520 120.519 119.914 0.142 0.000 2.495 608 V HA 0.852 4.972 4.120 0.000 0.000 0.298 608 V C 0.193 176.355 176.094 0.114 0.000 1.031 608 V CA 0.176 62.559 62.300 0.138 0.000 0.871 608 V CB 1.397 33.279 31.823 0.098 0.000 0.988 608 V HN 1.260 nan 8.190 nan 0.000 0.432 609 T N 4.195 118.846 114.554 0.161 0.000 2.665 609 T HA 0.445 4.795 4.350 0.000 0.000 0.303 609 T C -0.543 174.258 174.700 0.168 0.000 1.334 609 T CA -0.751 61.402 62.100 0.089 0.000 1.011 609 T CB 1.572 70.406 68.868 -0.057 0.000 1.573 609 T HN 0.784 nan 8.240 nan 0.000 0.492 610 M N 1.830 121.488 119.600 0.097 0.000 2.252 610 M HA 0.316 4.796 4.480 0.000 0.000 0.321 610 M C 0.286 176.682 176.300 0.160 0.000 1.070 610 M CA -0.072 55.282 55.300 0.091 0.000 1.143 610 M CB -0.228 32.396 32.600 0.041 0.000 1.498 610 M HN 0.722 nan 8.290 nan 0.000 0.445 611 E N 2.328 122.579 120.200 0.084 0.000 2.398 611 E HA 0.395 4.745 4.350 0.000 0.000 0.263 611 E C -2.468 174.192 176.600 0.100 0.000 1.046 611 E CA -1.677 54.768 56.400 0.074 0.000 0.908 611 E CB -0.445 29.246 29.700 -0.016 0.000 0.963 611 E HN 0.497 nan 8.360 nan 0.000 0.431 612 P HA 0.007 nan 4.420 nan 0.000 0.274 612 P C -0.080 177.248 177.300 0.046 0.000 1.246 612 P CA -0.333 62.837 63.100 0.118 0.000 0.795 612 P CB 0.512 32.338 31.700 0.210 0.000 1.006 613 C N 0.000 119.310 119.300 0.017 0.000 2.653 613 C HA 0.000 4.460 4.460 0.000 0.000 0.325 613 C CA 0.000 59.016 59.018 -0.004 0.000 1.963 613 C CB 0.000 27.746 27.740 0.010 0.000 2.134 613 C HN 0.000 nan 8.230 nan 0.000 0.568