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 2dyh_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 RKQIDQ 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 0.000 176.144 176.094 0.083 0.000 1.182 324 V CA 0.000 62.350 62.300 0.084 0.000 1.235 324 V CB 0.000 31.861 31.823 0.063 0.000 1.184 325 G N 2.366 111.226 108.800 0.101 0.000 2.512 325 G HA2 0.488 4.450 3.960 0.003 0.000 0.181 325 G HA3 0.488 4.450 3.960 0.003 0.000 0.181 325 G C -0.341 174.621 174.900 0.104 0.000 1.173 325 G CA 0.217 45.371 45.100 0.090 0.000 0.988 325 G HN 0.945 nan 8.290 nan 0.000 0.485 326 R N -1.276 119.256 120.500 0.055 0.000 2.576 326 R HA 0.469 4.811 4.340 0.003 0.000 0.237 326 R C 0.037 176.213 176.300 -0.207 0.000 0.917 326 R CA 0.035 56.126 56.100 -0.016 0.000 1.002 326 R CB 0.312 30.607 30.300 -0.009 0.000 1.428 326 R HN 0.350 nan 8.270 nan 0.000 0.603 327 L N 1.590 122.714 121.223 -0.165 0.000 2.334 327 L HA 0.497 4.839 4.340 0.003 0.000 0.273 327 L C -0.363 176.340 176.870 -0.277 0.000 1.013 327 L CA -1.009 53.620 54.840 -0.351 0.000 0.816 327 L CB 2.298 44.062 42.059 -0.492 0.000 1.278 327 L HN 0.022 nan 8.230 nan 0.000 0.431 328 I N 2.129 122.466 120.570 -0.388 0.000 2.291 328 I HA 0.170 4.342 4.170 0.003 0.000 0.292 328 I C -0.845 175.200 176.117 -0.119 0.000 1.064 328 I CA -0.216 60.968 61.300 -0.194 0.000 1.269 328 I CB 0.254 38.111 38.000 -0.239 0.000 1.418 328 I HN 0.345 nan 8.210 nan 0.000 0.485 329 Y N 4.188 124.483 120.300 -0.008 0.000 2.313 329 Y HA 0.312 4.864 4.550 0.004 0.000 0.332 329 Y C 0.784 176.759 175.900 0.125 0.000 1.071 329 Y CA -0.288 57.844 58.100 0.053 0.000 1.169 329 Y CB 1.643 40.118 38.460 0.025 0.000 1.192 329 Y HN 0.354 nan 8.280 nan 0.000 0.487 330 T N 3.135 117.880 114.554 0.319 0.000 2.786 330 T HA 0.803 5.154 4.350 0.003 0.000 0.283 330 T C -0.958 173.903 174.700 0.267 0.000 0.992 330 T CA -0.602 61.670 62.100 0.288 0.000 0.954 330 T CB 0.091 69.139 68.868 0.301 0.000 0.934 330 T HN 0.759 nan 8.240 nan 0.000 0.440 331 A N 3.798 126.759 122.820 0.235 0.000 2.331 331 A HA 0.892 5.214 4.320 0.003 0.000 0.320 331 A C 0.972 178.630 177.584 0.124 0.000 1.138 331 A CA 0.158 52.320 52.037 0.208 0.000 0.790 331 A CB 0.546 19.699 19.000 0.254 0.000 1.206 331 A HN 1.846 nan 8.150 nan 0.000 0.470 332 G N 1.287 110.124 108.800 0.062 0.000 2.552 332 G HA2 0.463 4.425 3.960 0.003 0.000 0.265 332 G HA3 0.463 4.425 3.960 0.003 0.000 0.265 332 G C 1.203 176.101 174.900 -0.004 0.000 1.234 332 G CA 0.666 45.752 45.100 -0.023 0.000 0.944 332 G HN 3.112 nan 8.290 nan 0.000 0.568 333 G N -2.722 106.081 108.800 0.006 0.000 2.362 333 G HA2 0.541 4.503 3.960 0.003 0.000 0.517 333 G HA3 0.541 4.503 3.960 0.003 0.000 0.517 333 G C -0.982 173.967 174.900 0.081 0.000 1.256 333 G CA 0.357 45.498 45.100 0.067 0.000 1.027 333 G HN 2.383 nan 8.290 nan 0.000 0.491 334 Y N -0.449 119.842 120.300 -0.015 0.000 2.396 334 Y HA 0.715 5.266 4.550 0.003 0.000 0.332 334 Y C -1.461 174.395 175.900 -0.073 0.000 1.034 334 Y CA -1.530 56.536 58.100 -0.055 0.000 1.057 334 Y CB 1.948 40.396 38.460 -0.021 0.000 1.220 334 Y HN 1.172 nan 8.280 nan 0.000 0.440 335 F N 7.765 127.070 119.950 -1.075 0.000 3.152 335 F HA 0.433 4.962 4.527 0.003 0.000 0.367 335 F C 0.028 175.162 175.800 -1.111 0.000 1.272 335 F CA -0.949 56.347 58.000 -1.173 0.000 1.172 335 F CB 0.476 39.093 39.000 -0.638 0.000 1.552 335 F HN 0.810 nan 8.300 nan 0.000 0.616 336 R N 1.527 121.006 120.500 -1.702 0.000 2.902 336 R HA -0.230 4.112 4.340 0.003 0.000 0.237 336 R C -0.286 175.566 176.300 -0.748 0.000 0.777 336 R CA 1.894 57.369 56.100 -1.041 0.000 1.747 336 R CB -1.093 28.675 30.300 -0.887 0.000 1.248 336 R HN 0.751 nan 8.270 nan 0.000 0.577 337 Q N 0.210 119.524 119.800 -0.809 0.000 2.590 337 Q HA 0.581 4.923 4.340 0.003 0.000 0.295 337 Q C -0.998 174.816 176.000 -0.311 0.000 0.973 337 Q CA -0.668 54.925 55.803 -0.351 0.000 0.768 337 Q CB 1.940 30.556 28.738 -0.203 0.000 1.479 337 Q HN 0.001 nan 8.270 nan 0.000 0.419 338 S N 0.144 115.844 115.700 -0.000 0.000 2.568 338 S HA 0.360 4.832 4.470 0.003 0.000 0.282 338 S C -0.271 174.224 174.600 -0.176 0.000 1.338 338 S CA -0.277 57.921 58.200 -0.004 0.000 1.045 338 S CB -0.053 63.159 63.200 0.020 0.000 0.873 338 S HN 0.391 nan 8.310 nan 0.000 0.516 339 L N 3.073 124.153 121.223 -0.238 0.000 2.330 339 L HA 0.478 4.819 4.340 0.003 0.000 0.271 339 L C 0.702 177.346 176.870 -0.375 0.000 1.013 339 L CA -0.674 53.884 54.840 -0.470 0.000 0.816 339 L CB 2.061 43.660 42.059 -0.765 0.000 1.287 339 L HN 0.596 nan 8.230 nan 0.000 0.435 340 S N -0.973 114.487 115.700 -0.401 0.000 2.540 340 S HA 0.239 4.711 4.470 0.003 0.000 0.218 340 S C 0.097 174.678 174.600 -0.032 0.000 0.977 340 S CA -0.410 57.676 58.200 -0.189 0.000 0.918 340 S CB -0.171 62.960 63.200 -0.114 0.000 0.806 340 S HN 0.342 nan 8.310 nan 0.000 0.496 341 Y N 1.538 121.832 120.300 -0.011 0.000 2.597 341 Y HA 0.260 4.811 4.550 0.003 0.000 0.336 341 Y C 0.043 175.984 175.900 0.069 0.000 1.216 341 Y CA -0.805 57.307 58.100 0.020 0.000 1.463 341 Y CB 0.289 38.748 38.460 -0.001 0.000 1.303 341 Y HN 0.068 nan 8.280 nan 0.000 0.576 342 L N 4.186 125.578 121.223 0.281 0.000 2.372 342 L HA 0.451 4.793 4.340 0.003 0.000 0.273 342 L C -1.102 175.883 176.870 0.191 0.000 0.989 342 L CA -0.441 54.548 54.840 0.249 0.000 0.841 342 L CB 1.357 43.578 42.059 0.270 0.000 1.225 342 L HN 0.649 nan 8.230 nan 0.000 0.414 343 E N 3.323 123.653 120.200 0.217 0.000 2.336 343 E HA 0.891 5.242 4.350 0.003 0.000 0.267 343 E C -1.379 175.358 176.600 0.229 0.000 0.906 343 E CA -1.168 55.373 56.400 0.234 0.000 0.781 343 E CB 2.252 32.097 29.700 0.241 0.000 1.261 343 E HN 0.698 nan 8.360 nan 0.000 0.436 344 A N 1.878 124.773 122.820 0.126 0.000 2.381 344 A HA 0.462 4.784 4.320 0.003 0.000 0.299 344 A C -1.990 175.355 177.584 -0.399 0.000 1.049 344 A CA -0.523 51.331 52.037 -0.304 0.000 0.715 344 A CB 0.733 19.231 19.000 -0.836 0.000 1.222 344 A HN 0.586 nan 8.150 nan 0.000 0.428 345 Y N 2.887 122.648 120.300 -0.898 0.000 2.360 345 Y HA 0.569 5.121 4.550 0.003 0.000 0.337 345 Y C -0.284 175.159 175.900 -0.762 0.000 1.039 345 Y CA -1.192 56.145 58.100 -1.271 0.000 1.109 345 Y CB 1.405 38.774 38.460 -1.819 0.000 1.201 345 Y HN 0.632 nan 8.280 nan 0.000 0.458 346 N N 7.945 125.871 118.700 -1.291 0.000 2.546 346 N HA 0.319 5.061 4.740 0.003 0.000 0.238 346 N C -2.367 172.388 175.510 -1.259 0.000 0.984 346 N CA -2.457 50.013 53.050 -0.967 0.000 0.935 346 N CB 1.759 39.919 38.487 -0.546 0.000 1.122 346 N HN 0.410 nan 8.380 nan 0.000 0.510 347 P HA -0.042 nan 4.420 nan 0.000 0.219 347 P C 0.998 178.143 177.300 -0.258 0.000 1.146 347 P CA 1.006 63.770 63.100 -0.559 0.000 0.808 347 P CB 0.461 32.049 31.700 -0.187 0.000 0.779 348 S N -0.078 115.482 115.700 -0.233 0.000 2.399 348 S HA -0.117 4.355 4.470 0.003 0.000 0.231 348 S C 1.372 175.903 174.600 -0.116 0.000 1.022 348 S CA 1.656 59.785 58.200 -0.118 0.000 0.983 348 S CB -0.718 62.423 63.200 -0.097 0.000 0.803 348 S HN 0.394 nan 8.310 nan 0.000 0.480 349 N N -1.122 117.468 118.700 -0.183 0.000 2.143 349 N HA 0.248 4.990 4.740 0.003 0.000 0.222 349 N C 0.815 176.268 175.510 -0.095 0.000 1.264 349 N CA 0.630 53.611 53.050 -0.115 0.000 0.897 349 N CB -0.089 38.340 38.487 -0.097 0.000 1.092 349 N HN 0.260 nan 8.380 nan 0.000 0.516 350 G N 0.286 108.982 108.800 -0.175 0.000 2.162 350 G HA2 -0.306 3.656 3.960 0.003 0.000 0.260 350 G HA3 -0.306 3.656 3.960 0.003 0.000 0.260 350 G C 0.054 174.993 174.900 0.066 0.000 0.976 350 G CA 0.572 45.692 45.100 0.035 0.000 0.655 350 G HN 0.952 nan 8.290 nan 0.000 0.533 351 S N -0.954 114.666 115.700 -0.133 0.000 2.586 351 S HA 0.662 5.134 4.470 0.003 0.000 0.274 351 S C -0.352 174.193 174.600 -0.090 0.000 1.281 351 S CA -0.548 57.631 58.200 -0.036 0.000 1.035 351 S CB 1.397 64.557 63.200 -0.067 0.000 0.962 351 S HN 0.448 nan 8.310 nan 0.000 0.512 352 W N 1.598 122.930 121.300 0.053 0.000 2.529 352 W HA 0.616 5.277 4.660 0.003 0.000 0.321 352 W C -0.687 175.816 176.519 -0.027 0.000 1.047 352 W CA -0.848 56.519 57.345 0.037 0.000 1.216 352 W CB 1.485 30.970 29.460 0.041 0.000 1.357 352 W HN 0.505 nan 8.180 nan 0.000 0.489 353 L N 3.363 124.693 121.223 0.178 0.000 2.334 353 L HA 0.575 4.916 4.340 0.003 0.000 0.276 353 L C 0.227 177.165 176.870 0.114 0.000 1.014 353 L CA -1.276 53.619 54.840 0.093 0.000 0.815 353 L CB 1.708 43.770 42.059 0.005 0.000 1.268 353 L HN 0.324 nan 8.230 nan 0.000 0.428 354 R N 2.716 123.261 120.500 0.075 0.000 2.254 354 R HA 0.614 4.956 4.340 0.003 0.000 0.318 354 R C -0.856 175.490 176.300 0.076 0.000 1.031 354 R CA -0.315 55.821 56.100 0.059 0.000 0.905 354 R CB 0.718 31.023 30.300 0.010 0.000 1.050 354 R HN 0.562 nan 8.270 nan 0.000 0.456 355 L N 2.132 123.412 121.223 0.095 0.000 2.491 355 L HA 0.590 4.932 4.340 0.003 0.000 0.264 355 L C 0.184 177.156 176.870 0.170 0.000 1.053 355 L CA -1.410 53.502 54.840 0.121 0.000 0.858 355 L CB 0.906 43.002 42.059 0.062 0.000 1.519 355 L HN 0.649 nan 8.230 nan 0.000 0.508 356 A N 0.427 123.393 122.820 0.243 0.000 2.548 356 A HA 0.072 4.394 4.320 0.003 0.000 0.247 356 A C -0.443 177.387 177.584 0.410 0.000 1.067 356 A CA -0.318 51.914 52.037 0.325 0.000 0.757 356 A CB -0.485 18.770 19.000 0.425 0.000 0.996 356 A HN 0.599 nan 8.150 nan 0.000 0.504 357 D N 1.411 121.976 120.400 0.275 0.000 2.449 357 D HA 0.147 4.789 4.640 0.003 0.000 0.236 357 D C 0.629 176.951 176.300 0.036 0.000 1.149 357 D CA 0.411 54.520 54.000 0.182 0.000 0.878 357 D CB 0.303 41.166 40.800 0.105 0.000 1.198 357 D HN 0.473 nan 8.370 nan 0.000 0.446 358 L N 2.038 123.106 121.223 -0.258 0.000 2.543 358 L HA -0.136 4.206 4.340 0.003 0.000 0.285 358 L C 2.046 178.686 176.870 -0.382 0.000 1.236 358 L CA 0.265 54.668 54.840 -0.728 0.000 0.871 358 L CB 0.186 41.891 42.059 -0.591 0.000 1.121 358 L HN 0.339 nan 8.230 nan 0.000 0.501 359 Q N 1.531 121.102 119.800 -0.382 0.000 2.124 359 Q HA -0.069 4.272 4.340 0.003 0.000 0.202 359 Q C -0.305 175.609 176.000 -0.144 0.000 0.977 359 Q CA 0.947 56.650 55.803 -0.166 0.000 0.850 359 Q CB 0.097 28.775 28.738 -0.102 0.000 0.901 359 Q HN 0.499 nan 8.270 nan 0.000 0.429 360 V N 1.470 121.270 119.914 -0.189 0.000 2.588 360 V HA 0.291 4.413 4.120 0.003 0.000 0.304 360 V C -2.430 173.565 176.094 -0.164 0.000 1.042 360 V CA -2.281 59.934 62.300 -0.143 0.000 0.877 360 V CB 1.665 33.418 31.823 -0.116 0.000 0.996 360 V HN -0.034 nan 8.190 nan 0.000 0.425 361 P HA 0.318 nan 4.420 nan 0.000 0.269 361 P C -0.805 176.425 177.300 -0.118 0.000 1.209 361 P CA -0.148 62.866 63.100 -0.143 0.000 0.776 361 P CB 0.363 31.986 31.700 -0.127 0.000 0.876 362 R N -0.023 120.411 120.500 -0.110 0.000 2.579 362 R HA 0.627 4.969 4.340 0.003 0.000 0.260 362 R C -1.343 174.938 176.300 -0.032 0.000 1.103 362 R CA -0.772 55.288 56.100 -0.068 0.000 0.942 362 R CB 0.971 31.225 30.300 -0.077 0.000 1.251 362 R HN 0.457 nan 8.270 nan 0.000 0.450 363 S N -0.201 115.501 115.700 0.003 0.000 2.689 363 S HA 0.728 5.199 4.470 0.003 0.000 0.306 363 S C 0.821 175.434 174.600 0.021 0.000 1.104 363 S CA -0.178 58.046 58.200 0.040 0.000 0.973 363 S CB 1.774 65.032 63.200 0.098 0.000 1.121 363 S HN 1.451 nan 8.310 nan 0.000 0.523 364 G N 0.195 109.018 108.800 0.038 0.000 2.179 364 G HA2 -0.212 3.750 3.960 0.003 0.000 0.257 364 G HA3 -0.212 3.750 3.960 0.003 0.000 0.257 364 G C -0.105 174.820 174.900 0.042 0.000 1.010 364 G CA 0.642 45.762 45.100 0.033 0.000 0.736 364 G HN 1.378 nan 8.290 nan 0.000 0.513 365 L N -2.349 118.905 121.223 0.051 0.000 2.448 365 L HA 0.974 5.316 4.340 0.003 0.000 0.258 365 L C 0.387 177.313 176.870 0.094 0.000 1.104 365 L CA -0.674 54.202 54.840 0.059 0.000 0.800 365 L CB 1.528 43.614 42.059 0.046 0.000 1.241 365 L HN 0.606 nan 8.230 nan 0.000 0.472 366 A N -0.222 122.666 122.820 0.113 0.000 2.356 366 A HA 0.847 5.169 4.320 0.003 0.000 0.323 366 A C -0.193 177.493 177.584 0.169 0.000 1.119 366 A CA -0.163 51.960 52.037 0.143 0.000 0.790 366 A CB 1.368 20.458 19.000 0.150 0.000 1.273 366 A HN 1.027 nan 8.150 nan 0.000 0.452 367 G N -0.872 108.039 108.800 0.184 0.000 2.448 367 G HA2 0.560 4.522 3.960 0.003 0.000 0.324 367 G HA3 0.560 4.522 3.960 0.003 0.000 0.324 367 G C -1.058 173.965 174.900 0.205 0.000 1.203 367 G CA -0.404 44.823 45.100 0.210 0.000 0.954 367 G HN 0.977 nan 8.290 nan 0.000 0.480 368 C N -0.128 119.309 119.300 0.229 0.000 3.288 368 C HA 0.700 5.161 4.460 0.003 0.000 0.318 368 C C -0.660 174.476 174.990 0.244 0.000 1.356 368 C CA -0.381 58.761 59.018 0.207 0.000 1.359 368 C CB 1.683 29.533 27.740 0.183 0.000 1.688 368 C HN 0.608 nan 8.230 nan 0.000 0.467 369 V N 2.652 122.682 119.914 0.193 0.000 2.540 369 V HA 0.731 4.853 4.120 0.003 0.000 0.302 369 V C -0.757 175.448 176.094 0.184 0.000 1.035 369 V CA -0.302 62.114 62.300 0.193 0.000 0.873 369 V CB 1.827 33.710 31.823 0.099 0.000 0.992 369 V HN 0.647 nan 8.190 nan 0.000 0.428 370 V N 2.897 122.966 119.914 0.259 0.000 2.577 370 V HA 0.718 4.839 4.120 0.003 0.000 0.303 370 V C 0.725 176.918 176.094 0.163 0.000 1.042 370 V CA 0.039 62.432 62.300 0.155 0.000 0.872 370 V CB 1.388 33.246 31.823 0.058 0.000 0.998 370 V HN 1.172 nan 8.190 nan 0.000 0.423 371 G N 3.206 112.051 108.800 0.076 0.000 2.323 371 G HA2 0.084 4.046 3.960 0.003 0.000 0.292 371 G HA3 0.084 4.046 3.960 0.003 0.000 0.292 371 G C 1.210 176.128 174.900 0.031 0.000 1.040 371 G CA 0.786 45.913 45.100 0.045 0.000 0.942 371 G HN 2.457 nan 8.290 nan 0.000 0.506 372 G N -2.056 106.760 108.800 0.027 0.000 2.189 372 G HA2 -0.254 3.708 3.960 0.003 0.000 0.267 372 G HA3 -0.254 3.708 3.960 0.003 0.000 0.267 372 G C 0.426 175.286 174.900 -0.066 0.000 0.975 372 G CA 0.842 45.934 45.100 -0.013 0.000 0.644 372 G HN 1.418 nan 8.290 nan 0.000 0.537 373 L N -0.086 121.111 121.223 -0.044 0.000 2.322 373 L HA 0.722 5.063 4.340 0.003 0.000 0.279 373 L C 0.249 177.010 176.870 -0.183 0.000 1.036 373 L CA -1.300 53.426 54.840 -0.190 0.000 0.807 373 L CB 1.637 43.543 42.059 -0.255 0.000 1.226 373 L HN 0.107 nan 8.230 nan 0.000 0.433 374 L N 3.116 124.156 121.223 -0.305 0.000 2.275 374 L HA 0.395 4.737 4.340 0.003 0.000 0.288 374 L C -1.180 175.557 176.870 -0.222 0.000 1.046 374 L CA 0.219 54.948 54.840 -0.185 0.000 0.805 374 L CB 0.445 42.342 42.059 -0.269 0.000 1.193 374 L HN 0.246 nan 8.230 nan 0.000 0.426 375 Y N 4.141 124.495 120.300 0.091 0.000 2.341 375 Y HA 0.710 5.262 4.550 0.004 0.000 0.337 375 Y C 0.360 176.395 175.900 0.225 0.000 1.014 375 Y CA -0.633 57.565 58.100 0.163 0.000 1.111 375 Y CB 1.799 40.316 38.460 0.096 0.000 1.194 375 Y HN 0.754 nan 8.280 nan 0.000 0.462 376 A N 3.459 126.535 122.820 0.428 0.000 2.271 376 A HA 0.772 5.094 4.320 0.003 0.000 0.317 376 A C -1.234 176.471 177.584 0.202 0.000 1.245 376 A CA -0.624 51.587 52.037 0.291 0.000 0.857 376 A CB 0.401 19.524 19.000 0.205 0.000 1.175 376 A HN 0.527 nan 8.150 nan 0.000 0.512 377 V N 2.648 122.658 119.914 0.161 0.000 2.487 377 V HA 0.752 4.874 4.120 0.003 0.000 0.298 377 V C 0.964 177.090 176.094 0.053 0.000 1.028 377 V CA 0.348 62.722 62.300 0.125 0.000 0.860 377 V CB 0.463 32.389 31.823 0.172 0.000 0.991 377 V HN 2.065 nan 8.190 nan 0.000 0.427 378 G N 3.498 112.294 108.800 -0.007 0.000 2.575 378 G HA2 0.316 4.278 3.960 0.003 0.000 0.267 378 G HA3 0.316 4.278 3.960 0.003 0.000 0.267 378 G C 0.639 175.527 174.900 -0.019 0.000 1.264 378 G CA 0.111 45.190 45.100 -0.036 0.000 0.935 378 G HN 2.602 nan 8.290 nan 0.000 0.568 379 G N -1.199 107.594 108.800 -0.013 0.000 2.512 379 G HA2 0.382 4.343 3.960 0.003 0.000 0.210 379 G HA3 0.382 4.343 3.960 0.003 0.000 0.210 379 G C -0.182 174.701 174.900 -0.029 0.000 1.295 379 G CA 1.005 46.097 45.100 -0.012 0.000 0.934 379 G HN 2.103 nan 8.290 nan 0.000 0.554 380 R N -0.296 120.185 120.500 -0.031 0.000 2.561 380 R HA 0.485 4.827 4.340 0.003 0.000 0.266 380 R C -1.350 174.929 176.300 -0.035 0.000 1.091 380 R CA -0.654 55.425 56.100 -0.036 0.000 0.927 380 R CB 1.307 31.583 30.300 -0.039 0.000 1.240 380 R HN 0.759 nan 8.270 nan 0.000 0.449 381 N N 3.002 121.679 118.700 -0.038 0.000 2.469 381 N HA 0.128 4.870 4.740 0.003 0.000 0.239 381 N C -1.312 174.185 175.510 -0.022 0.000 1.053 381 N CA -0.295 52.734 53.050 -0.036 0.000 0.937 381 N CB 0.622 39.080 38.487 -0.050 0.000 1.163 381 N HN 0.478 nan 8.380 nan 0.000 0.509 382 N N 2.011 120.712 118.700 0.002 0.000 2.415 382 N HA 0.080 4.822 4.740 0.003 0.000 0.250 382 N C -0.724 174.800 175.510 0.024 0.000 1.127 382 N CA 0.050 53.112 53.050 0.022 0.000 0.945 382 N CB 0.565 39.092 38.487 0.067 0.000 1.196 382 N HN 0.669 nan 8.380 nan 0.000 0.499 383 S N 1.382 117.077 115.700 -0.009 0.000 2.627 383 S HA 0.583 5.055 4.470 0.003 0.000 0.283 383 S C -2.229 172.352 174.600 -0.031 0.000 1.127 383 S CA -1.204 56.979 58.200 -0.029 0.000 0.863 383 S CB 2.640 65.816 63.200 -0.041 0.000 1.121 383 S HN 0.086 nan 8.310 nan 0.000 0.479 384 P HA 0.039 nan 4.420 nan 0.000 0.226 384 P C 0.103 177.384 177.300 -0.033 0.000 1.153 384 P CA 1.105 64.182 63.100 -0.038 0.000 0.777 384 P CB -0.555 31.118 31.700 -0.046 0.000 0.794 385 D N -1.410 118.971 120.400 -0.032 0.000 2.358 385 D HA 0.408 5.050 4.640 0.003 0.000 0.224 385 D C 0.670 176.954 176.300 -0.025 0.000 1.123 385 D CA -0.314 53.669 54.000 -0.028 0.000 0.833 385 D CB -0.193 40.590 40.800 -0.028 0.000 0.946 385 D HN 0.142 nan 8.370 nan 0.000 0.505 386 G N 0.128 108.913 108.800 -0.026 0.000 2.627 386 G HA2 -0.060 3.902 3.960 0.003 0.000 0.680 386 G HA3 -0.060 3.902 3.960 0.003 0.000 0.680 386 G C -1.596 173.290 174.900 -0.024 0.000 1.341 386 G CA -1.193 43.893 45.100 -0.023 0.000 0.835 386 G HN 0.074 nan 8.290 nan 0.000 0.643 387 N N 0.839 119.525 118.700 -0.023 0.000 2.425 387 N HA 0.636 5.378 4.740 0.003 0.000 0.268 387 N C -0.570 174.929 175.510 -0.018 0.000 0.991 387 N CA -0.099 52.936 53.050 -0.024 0.000 0.931 387 N CB 1.788 40.257 38.487 -0.029 0.000 1.130 387 N HN 0.552 nan 8.380 nan 0.000 0.493 388 T N 0.916 115.458 114.554 -0.021 0.000 2.840 388 T HA 0.235 4.587 4.350 0.003 0.000 0.287 388 T C -0.507 174.180 174.700 -0.021 0.000 0.991 388 T CA -0.796 61.294 62.100 -0.015 0.000 0.964 388 T CB 1.463 70.317 68.868 -0.024 0.000 0.954 388 T HN 0.218 nan 8.240 nan 0.000 0.438 389 D N 2.145 122.542 120.400 -0.004 0.000 2.414 389 D HA 0.178 4.820 4.640 0.003 0.000 0.242 389 D C 0.152 176.409 176.300 -0.072 0.000 1.129 389 D CA 0.262 54.247 54.000 -0.025 0.000 0.885 389 D CB 1.220 42.033 40.800 0.021 0.000 1.198 389 D HN 0.417 nan 8.370 nan 0.000 0.437 390 S N -0.031 115.622 115.700 -0.078 0.000 2.462 390 S HA 0.235 4.707 4.470 0.003 0.000 0.294 390 S C 0.777 175.301 174.600 -0.128 0.000 1.144 390 S CA -0.718 57.425 58.200 -0.094 0.000 1.088 390 S CB 0.705 63.860 63.200 -0.075 0.000 1.009 390 S HN 0.363 nan 8.310 nan 0.000 0.484 391 S N 3.529 119.137 115.700 -0.153 0.000 2.572 391 S HA 0.459 4.930 4.470 0.003 0.000 0.228 391 S C 0.587 175.078 174.600 -0.181 0.000 0.963 391 S CA -0.219 57.858 58.200 -0.204 0.000 0.939 391 S CB -0.063 63.003 63.200 -0.224 0.000 0.804 391 S HN 0.896 nan 8.310 nan 0.000 0.480 392 A N 1.481 124.236 122.820 -0.110 0.000 2.371 392 A HA 0.692 5.014 4.320 0.003 0.000 0.257 392 A C -0.495 177.083 177.584 -0.011 0.000 1.089 392 A CA -0.524 51.480 52.037 -0.054 0.000 0.794 392 A CB 0.368 19.342 19.000 -0.043 0.000 1.029 392 A HN 0.636 nan 8.150 nan 0.000 0.488 393 L N 2.350 123.612 121.223 0.064 0.000 2.342 393 L HA 0.522 4.863 4.340 0.003 0.000 0.276 393 L C -1.379 175.587 176.870 0.159 0.000 0.997 393 L CA -0.133 54.797 54.840 0.149 0.000 0.838 393 L CB 1.501 43.692 42.059 0.220 0.000 1.224 393 L HN 0.667 nan 8.230 nan 0.000 0.416 394 D N 3.735 124.255 120.400 0.200 0.000 2.342 394 D HA 0.359 5.000 4.640 0.003 0.000 0.243 394 D C -1.222 175.299 176.300 0.369 0.000 1.019 394 D CA -0.192 53.965 54.000 0.262 0.000 0.864 394 D CB 2.444 43.350 40.800 0.176 0.000 1.315 394 D HN 0.558 nan 8.370 nan 0.000 0.468 395 C N 3.006 122.456 119.300 0.250 0.000 2.345 395 C HA 0.494 4.955 4.460 0.003 0.000 0.323 395 C C -0.981 173.900 174.990 -0.182 0.000 1.276 395 C CA -0.646 58.280 59.018 -0.154 0.000 1.543 395 C CB -0.478 27.052 27.740 -0.351 0.000 2.211 395 C HN 0.613 nan 8.230 nan 0.000 0.493 396 Y N 6.252 126.115 120.300 -0.728 0.000 2.331 396 Y HA 0.473 5.025 4.550 0.003 0.000 0.338 396 Y C -0.076 175.434 175.900 -0.649 0.000 0.976 396 Y CA -0.212 57.235 58.100 -1.088 0.000 1.137 396 Y CB 0.579 37.923 38.460 -1.860 0.000 1.172 396 Y HN 0.787 nan 8.280 nan 0.000 0.478 397 N N 8.446 126.473 118.700 -1.121 0.000 2.485 397 N HA 0.307 5.049 4.740 0.003 0.000 0.243 397 N C -2.283 172.607 175.510 -1.035 0.000 0.987 397 N CA -2.574 49.985 53.050 -0.818 0.000 0.940 397 N CB 1.752 39.954 38.487 -0.475 0.000 1.122 397 N HN 0.409 nan 8.380 nan 0.000 0.509 398 P HA -0.066 nan 4.420 nan 0.000 0.221 398 P C 1.381 178.554 177.300 -0.211 0.000 1.145 398 P CA 1.262 64.161 63.100 -0.335 0.000 0.795 398 P CB 0.247 31.919 31.700 -0.046 0.000 0.775 399 M N -1.561 117.905 119.600 -0.222 0.000 2.319 399 M HA -0.053 4.429 4.480 0.003 0.000 0.265 399 M C 1.528 177.746 176.300 -0.137 0.000 1.068 399 M CA 2.062 57.279 55.300 -0.138 0.000 1.118 399 M CB -0.877 31.652 32.600 -0.118 0.000 1.395 399 M HN 0.085 nan 8.290 nan 0.000 0.435 400 T N -4.694 109.735 114.554 -0.209 0.000 2.985 400 T HA 0.145 4.497 4.350 0.003 0.000 0.254 400 T C 0.666 175.272 174.700 -0.157 0.000 1.021 400 T CA 0.025 62.030 62.100 -0.159 0.000 0.957 400 T CB -0.087 68.688 68.868 -0.156 0.000 1.047 400 T HN 0.341 nan 8.240 nan 0.000 0.511 401 N N 1.354 119.896 118.700 -0.263 0.000 2.740 401 N HA -0.181 4.561 4.740 0.003 0.000 0.248 401 N C -0.825 174.645 175.510 -0.067 0.000 1.062 401 N CA 0.654 53.634 53.050 -0.116 0.000 0.704 401 N CB -1.532 37.008 38.487 0.089 0.000 0.968 401 N HN 0.803 nan 8.380 nan 0.000 0.547 402 Q N -0.576 119.041 119.800 -0.306 0.000 2.372 402 Q HA 0.449 4.790 4.340 0.003 0.000 0.273 402 Q C -0.979 174.912 176.000 -0.182 0.000 1.078 402 Q CA -0.692 55.047 55.803 -0.106 0.000 0.806 402 Q CB 1.094 29.795 28.738 -0.062 0.000 1.332 402 Q HN 0.324 nan 8.270 nan 0.000 0.435 403 W N 1.057 122.417 121.300 0.101 0.000 2.365 403 W HA 0.468 5.130 4.660 0.002 0.000 0.316 403 W C -0.142 176.390 176.519 0.023 0.000 1.164 403 W CA -0.110 57.287 57.345 0.087 0.000 1.204 403 W CB 1.502 31.033 29.460 0.118 0.000 1.213 403 W HN 0.369 nan 8.180 nan 0.000 0.539 404 S N 3.660 119.517 115.700 0.261 0.000 2.538 404 S HA 0.485 4.957 4.470 0.003 0.000 0.288 404 S C -2.650 172.053 174.600 0.172 0.000 1.108 404 S CA -1.459 56.836 58.200 0.159 0.000 0.971 404 S CB 1.809 65.051 63.200 0.070 0.000 1.041 404 S HN 0.105 nan 8.310 nan 0.000 0.483 405 P HA 0.378 nan 4.420 nan 0.000 0.271 405 P C -0.758 176.616 177.300 0.124 0.000 1.216 405 P CA -0.299 62.871 63.100 0.116 0.000 0.771 405 P CB 0.184 31.932 31.700 0.081 0.000 0.864 406 C N 1.753 121.138 119.300 0.142 0.000 2.564 406 C HA 0.778 5.240 4.460 0.003 0.000 0.381 406 C C 0.837 175.937 174.990 0.184 0.000 1.297 406 C CA -0.575 58.547 59.018 0.173 0.000 1.846 406 C CB 1.194 29.044 27.740 0.183 0.000 2.198 406 C HN 0.633 nan 8.230 nan 0.000 0.507 407 A N 1.330 124.305 122.820 0.258 0.000 2.531 407 A HA 0.418 4.739 4.320 0.003 0.000 0.236 407 A C 0.401 178.196 177.584 0.351 0.000 1.062 407 A CA 0.446 52.659 52.037 0.294 0.000 0.760 407 A CB -0.100 19.118 19.000 0.364 0.000 0.995 407 A HN 0.838 nan 8.150 nan 0.000 0.501 408 S N 1.902 117.707 115.700 0.176 0.000 2.617 408 S HA 0.435 4.907 4.470 0.003 0.000 0.269 408 S C 0.590 175.050 174.600 -0.234 0.000 1.292 408 S CA -0.440 57.757 58.200 -0.005 0.000 1.010 408 S CB 0.633 63.803 63.200 -0.050 0.000 0.944 408 S HN 0.666 nan 8.310 nan 0.000 0.536 409 M N 1.784 120.997 119.600 -0.644 0.000 2.167 409 M HA 0.051 4.532 4.480 0.003 0.000 0.300 409 M C 1.840 177.860 176.300 -0.467 0.000 1.171 409 M CA -0.139 54.571 55.300 -0.984 0.000 1.171 409 M CB 0.171 32.157 32.600 -1.022 0.000 1.396 409 M HN 0.878 nan 8.290 nan 0.000 0.466 410 S N -0.284 115.186 115.700 -0.384 0.000 2.442 410 S HA 0.020 4.492 4.470 0.003 0.000 0.236 410 S C 0.451 174.916 174.600 -0.225 0.000 1.007 410 S CA 0.484 58.552 58.200 -0.219 0.000 0.965 410 S CB -0.158 62.948 63.200 -0.157 0.000 0.773 410 S HN 0.596 nan 8.310 nan 0.000 0.504 411 V N 0.966 120.701 119.914 -0.299 0.000 3.120 411 V HA 0.507 4.629 4.120 0.003 0.000 0.303 411 V C -2.997 172.918 176.094 -0.298 0.000 1.238 411 V CA -2.327 59.799 62.300 -0.289 0.000 1.008 411 V CB 2.156 33.780 31.823 -0.331 0.000 1.064 411 V HN 0.021 nan 8.190 nan 0.000 0.434 412 P HA 0.400 nan 4.420 nan 0.000 0.268 412 P C -1.436 175.829 177.300 -0.058 0.000 1.205 412 P CA 0.033 62.969 63.100 -0.273 0.000 0.771 412 P CB 0.210 31.617 31.700 -0.488 0.000 0.858 413 R N 1.725 122.198 120.500 -0.044 0.000 2.625 413 R HA 0.318 4.660 4.340 0.003 0.000 0.286 413 R C -0.645 175.660 176.300 0.010 0.000 1.406 413 R CA -0.682 55.446 56.100 0.047 0.000 1.052 413 R CB 0.819 31.142 30.300 0.039 0.000 1.203 413 R HN 0.358 nan 8.270 nan 0.000 0.502 414 N N 1.701 120.404 118.700 0.004 0.000 2.515 414 N HA 0.177 4.919 4.740 0.003 0.000 0.279 414 N C -0.063 175.458 175.510 0.018 0.000 1.164 414 N CA -0.271 52.778 53.050 -0.002 0.000 0.982 414 N CB 0.647 39.123 38.487 -0.019 0.000 1.170 414 N HN 0.348 nan 8.380 nan 0.000 0.474 415 R N 0.109 120.625 120.500 0.026 0.000 3.333 415 R HA -0.200 4.142 4.340 0.003 0.000 0.256 415 R C -0.256 176.085 176.300 0.069 0.000 1.010 415 R CA 0.288 56.418 56.100 0.050 0.000 0.680 415 R CB -2.578 27.756 30.300 0.057 0.000 1.102 415 R HN 0.694 nan 8.270 nan 0.000 0.440 416 I N -0.378 120.233 120.570 0.069 0.000 2.886 416 I HA 0.473 4.644 4.170 0.003 0.000 0.299 416 I C 0.885 177.064 176.117 0.103 0.000 1.044 416 I CA 0.097 61.446 61.300 0.082 0.000 1.310 416 I CB 1.198 39.237 38.000 0.066 0.000 1.441 416 I HN 0.295 nan 8.210 nan 0.000 0.578 417 G N 4.707 113.577 108.800 0.118 0.000 2.482 417 G HA2 0.623 4.585 3.960 0.003 0.000 0.317 417 G HA3 0.623 4.585 3.960 0.003 0.000 0.317 417 G C -1.703 173.299 174.900 0.171 0.000 1.241 417 G CA -0.356 44.831 45.100 0.144 0.000 0.967 417 G HN 0.488 nan 8.290 nan 0.000 0.482 418 V N 0.171 120.198 119.914 0.188 0.000 2.841 418 V HA 0.922 5.044 4.120 0.003 0.000 0.310 418 V C 0.435 176.662 176.094 0.222 0.000 1.090 418 V CA -0.159 62.273 62.300 0.219 0.000 0.930 418 V CB 2.048 33.997 31.823 0.209 0.000 1.014 418 V HN 1.190 nan 8.190 nan 0.000 0.425 419 G N 1.850 110.802 108.800 0.254 0.000 2.642 419 G HA2 0.703 4.664 3.960 0.003 0.000 0.293 419 G HA3 0.703 4.664 3.960 0.003 0.000 0.293 419 G C -1.899 173.159 174.900 0.264 0.000 1.341 419 G CA -0.625 44.610 45.100 0.223 0.000 0.916 419 G HN 0.562 nan 8.290 nan 0.000 0.474 420 V N 0.905 120.946 119.914 0.212 0.000 2.487 420 V HA 0.512 4.634 4.120 0.003 0.000 0.298 420 V C -0.478 175.734 176.094 0.197 0.000 1.028 420 V CA -0.490 61.937 62.300 0.213 0.000 0.860 420 V CB 1.387 33.286 31.823 0.126 0.000 0.991 420 V HN 0.587 nan 8.190 nan 0.000 0.427 421 I N 3.457 124.196 120.570 0.281 0.000 2.418 421 I HA 0.413 4.585 4.170 0.003 0.000 0.287 421 I C 0.406 176.654 176.117 0.218 0.000 1.008 421 I CA -0.387 61.041 61.300 0.214 0.000 1.104 421 I CB 1.516 39.628 38.000 0.186 0.000 1.264 421 I HN 0.693 nan 8.210 nan 0.000 0.438 422 D N 5.460 125.926 120.400 0.110 0.000 2.689 422 D HA -0.197 4.445 4.640 0.003 0.000 0.237 422 D C 1.090 177.292 176.300 -0.162 0.000 1.148 422 D CA 1.313 55.342 54.000 0.047 0.000 0.656 422 D CB -0.256 40.628 40.800 0.139 0.000 1.050 422 D HN 1.187 nan 8.370 nan 0.000 0.426 423 G N 0.210 108.907 108.800 -0.171 0.000 2.184 423 G HA2 -0.321 3.641 3.960 0.003 0.000 0.264 423 G HA3 -0.321 3.641 3.960 0.003 0.000 0.264 423 G C 0.006 174.616 174.900 -0.483 0.000 0.975 423 G CA 0.836 45.744 45.100 -0.321 0.000 0.642 423 G HN 0.700 nan 8.290 nan 0.000 0.536 424 H N -0.709 118.358 119.070 -0.005 0.000 2.469 424 H HA 0.657 5.216 4.556 0.005 0.000 0.342 424 H C 0.336 175.641 175.328 -0.039 0.000 1.115 424 H CA -0.871 55.124 56.048 -0.089 0.000 1.204 424 H CB 1.424 31.122 29.762 -0.107 0.000 1.492 424 H HN 0.214 nan 8.280 nan 0.000 0.499 425 I N 3.497 124.043 120.570 -0.041 0.000 2.342 425 I HA 0.111 4.283 4.170 0.003 0.000 0.291 425 I C -0.637 175.485 176.117 0.009 0.000 1.010 425 I CA -0.293 61.014 61.300 0.012 0.000 1.308 425 I CB 0.417 38.358 38.000 -0.098 0.000 1.400 425 I HN 0.495 nan 8.210 nan 0.000 0.488 426 Y N 4.867 125.272 120.300 0.175 0.000 2.335 426 Y HA 0.562 5.113 4.550 0.003 0.000 0.339 426 Y C 0.460 176.517 175.900 0.262 0.000 0.987 426 Y CA -0.707 57.525 58.100 0.220 0.000 1.140 426 Y CB 1.637 40.177 38.460 0.133 0.000 1.173 426 Y HN 0.594 nan 8.280 nan 0.000 0.486 427 A N 3.788 126.862 122.820 0.423 0.000 2.276 427 A HA 0.737 5.059 4.320 0.003 0.000 0.316 427 A C -1.128 176.564 177.584 0.180 0.000 1.229 427 A CA -0.580 51.607 52.037 0.250 0.000 0.851 427 A CB 0.456 19.483 19.000 0.045 0.000 1.165 427 A HN 0.531 nan 8.150 nan 0.000 0.513 428 V N 3.093 123.099 119.914 0.153 0.000 2.483 428 V HA 0.684 4.806 4.120 0.003 0.000 0.297 428 V C 0.978 177.118 176.094 0.077 0.000 1.027 428 V CA 0.563 62.937 62.300 0.123 0.000 0.855 428 V CB 0.566 32.488 31.823 0.165 0.000 0.995 428 V HN 2.005 nan 8.190 nan 0.000 0.424 429 G N 4.000 112.832 108.800 0.052 0.000 2.566 429 G HA2 0.307 4.268 3.960 0.003 0.000 0.280 429 G HA3 0.307 4.268 3.960 0.003 0.000 0.280 429 G C 0.639 175.640 174.900 0.168 0.000 1.225 429 G CA 0.049 45.206 45.100 0.094 0.000 0.966 429 G HN 2.596 nan 8.290 nan 0.000 0.560 430 G N -2.591 106.278 108.800 0.115 0.000 2.712 430 G HA2 0.470 4.431 3.960 0.003 0.000 0.683 430 G HA3 0.470 4.431 3.960 0.003 0.000 0.683 430 G C 0.052 174.909 174.900 -0.071 0.000 1.320 430 G CA 0.769 45.917 45.100 0.080 0.000 0.847 430 G HN 2.723 nan 8.290 nan 0.000 0.553 431 S N -0.998 114.627 115.700 -0.124 0.000 2.621 431 S HA 0.796 5.268 4.470 0.003 0.000 0.302 431 S C -0.465 174.001 174.600 -0.223 0.000 1.093 431 S CA -0.079 57.928 58.200 -0.322 0.000 1.017 431 S CB 2.121 65.182 63.200 -0.232 0.000 1.077 431 S HN 1.507 nan 8.310 nan 0.000 0.517 432 H N 0.044 118.863 119.070 -0.417 0.000 3.078 432 H HA 0.475 5.033 4.556 0.003 0.000 0.319 432 H C 0.898 176.104 175.328 -0.202 0.000 0.995 432 H CA -0.106 55.824 56.048 -0.197 0.000 1.417 432 H CB 0.239 29.969 29.762 -0.054 0.000 1.598 432 H HN 1.204 nan 8.280 nan 0.000 0.515 433 G N 2.334 111.058 108.800 -0.127 0.000 2.622 433 G HA2 -0.407 3.555 3.960 0.003 0.000 0.307 433 G HA3 -0.407 3.555 3.960 0.003 0.000 0.307 433 G C 1.053 175.808 174.900 -0.242 0.000 1.226 433 G CA 0.463 45.439 45.100 -0.206 0.000 0.997 433 G HN 0.675 nan 8.290 nan 0.000 0.551 434 C N 1.308 120.460 119.300 -0.246 0.000 2.697 434 C HA 0.470 4.931 4.460 0.003 0.000 0.267 434 C C 0.979 175.733 174.990 -0.393 0.000 1.278 434 C CA -0.550 58.323 59.018 -0.241 0.000 1.708 434 C CB -1.419 26.254 27.740 -0.112 0.000 1.860 434 C HN 0.420 nan 8.230 nan 0.000 0.589 435 I N 1.287 121.599 120.570 -0.429 0.000 2.472 435 I HA 0.219 4.390 4.170 0.003 0.000 0.290 435 I C -0.121 175.589 176.117 -0.679 0.000 1.016 435 I CA -0.264 60.804 61.300 -0.386 0.000 1.348 435 I CB 0.070 37.933 38.000 -0.229 0.000 1.417 435 I HN 0.304 nan 8.210 nan 0.000 0.521 436 H N 4.692 123.627 119.070 -0.224 0.000 2.587 436 H HA 0.382 4.939 4.556 0.003 0.000 0.325 436 H C -0.346 174.883 175.328 -0.166 0.000 1.012 436 H CA -0.597 55.310 56.048 -0.235 0.000 1.213 436 H CB 0.623 30.266 29.762 -0.199 0.000 1.431 436 H HN 0.344 nan 8.280 nan 0.000 0.492 437 H N 1.210 120.294 119.070 0.023 0.000 2.764 437 H HA 0.034 4.593 4.556 0.004 0.000 0.341 437 H C 0.858 176.164 175.328 -0.038 0.000 1.072 437 H CA 0.125 56.166 56.048 -0.012 0.000 1.444 437 H CB 1.271 31.017 29.762 -0.025 0.000 1.458 437 H HN 0.773 nan 8.280 nan 0.000 0.572 438 S N 0.972 116.716 115.700 0.074 0.000 2.517 438 S HA -0.004 4.468 4.470 0.003 0.000 0.214 438 S C 0.870 175.427 174.600 -0.071 0.000 0.991 438 S CA -0.142 58.030 58.200 -0.047 0.000 0.906 438 S CB -0.007 63.146 63.200 -0.078 0.000 0.789 438 S HN 0.588 nan 8.310 nan 0.000 0.513 439 S N 1.126 116.813 115.700 -0.021 0.000 2.576 439 S HA 0.542 5.014 4.470 0.003 0.000 0.272 439 S C -0.240 174.337 174.600 -0.038 0.000 1.352 439 S CA -0.544 57.625 58.200 -0.052 0.000 1.021 439 S CB 0.848 63.977 63.200 -0.119 0.000 0.887 439 S HN 0.299 nan 8.310 nan 0.000 0.542 440 V N 2.490 122.418 119.914 0.023 0.000 2.808 440 V HA 0.610 4.731 4.120 0.003 0.000 0.308 440 V C -0.494 175.673 176.094 0.122 0.000 1.099 440 V CA -0.735 61.627 62.300 0.103 0.000 0.920 440 V CB 1.689 33.643 31.823 0.218 0.000 1.014 440 V HN 1.111 nan 8.190 nan 0.000 0.425 441 E N 3.722 124.012 120.200 0.151 0.000 2.393 441 E HA 0.749 5.101 4.350 0.003 0.000 0.273 441 E C -1.113 175.675 176.600 0.313 0.000 0.918 441 E CA -1.233 55.293 56.400 0.211 0.000 0.773 441 E CB 3.167 32.960 29.700 0.154 0.000 1.275 441 E HN 0.532 nan 8.360 nan 0.000 0.451 442 R N 1.760 122.379 120.500 0.200 0.000 2.513 442 R HA 0.267 4.609 4.340 0.003 0.000 0.301 442 R C -1.850 174.304 176.300 -0.244 0.000 0.968 442 R CA -0.745 55.213 56.100 -0.236 0.000 0.872 442 R CB 1.329 31.284 30.300 -0.574 0.000 1.177 442 R HN 0.696 nan 8.270 nan 0.000 0.444 443 Y N 2.813 122.609 120.300 -0.841 0.000 2.320 443 Y HA 0.252 4.804 4.550 0.003 0.000 0.334 443 Y C -0.823 174.752 175.900 -0.541 0.000 1.055 443 Y CA -0.413 56.983 58.100 -1.173 0.000 1.143 443 Y CB 1.416 38.762 38.460 -1.857 0.000 1.193 443 Y HN 0.568 nan 8.280 nan 0.000 0.477 444 E N 8.340 127.956 120.200 -0.972 0.000 2.070 444 E HA 0.209 4.561 4.350 0.003 0.000 0.261 444 E C -2.217 173.793 176.600 -0.984 0.000 0.926 444 E CA -1.881 54.152 56.400 -0.612 0.000 0.760 444 E CB 1.326 30.840 29.700 -0.310 0.000 1.133 444 E HN 0.553 nan 8.360 nan 0.000 0.420 445 P HA -0.255 nan 4.420 nan 0.000 0.215 445 P C 1.413 178.565 177.300 -0.247 0.000 1.153 445 P CA 1.108 63.909 63.100 -0.499 0.000 0.853 445 P CB 0.281 31.911 31.700 -0.117 0.000 0.788 446 E N 0.950 121.037 120.200 -0.188 0.000 2.085 446 E HA -0.221 4.131 4.350 0.003 0.000 0.194 446 E C 1.719 178.256 176.600 -0.104 0.000 0.994 446 E CA 1.627 57.966 56.400 -0.103 0.000 0.801 446 E CB -1.053 28.605 29.700 -0.070 0.000 0.743 446 E HN 0.271 nan 8.360 nan 0.000 0.453 447 R N 0.412 120.819 120.500 -0.156 0.000 2.276 447 R HA 0.005 4.347 4.340 0.003 0.000 0.196 447 R C -0.025 176.197 176.300 -0.130 0.000 0.961 447 R CA 0.571 56.602 56.100 -0.116 0.000 1.024 447 R CB -0.123 30.124 30.300 -0.088 0.000 0.940 447 R HN 0.110 nan 8.270 nan 0.000 0.480 448 D N 1.672 121.932 120.400 -0.234 0.000 2.737 448 D HA -0.204 4.437 4.640 0.003 0.000 0.238 448 D C -1.056 175.214 176.300 -0.050 0.000 1.157 448 D CA 1.056 55.000 54.000 -0.093 0.000 0.694 448 D CB -0.727 40.129 40.800 0.093 0.000 1.021 448 D HN 0.391 nan 8.370 nan 0.000 0.420 449 E N -0.067 119.958 120.200 -0.292 0.000 2.308 449 E HA 0.476 4.828 4.350 0.003 0.000 0.275 449 E C -0.994 175.421 176.600 -0.308 0.000 0.890 449 E CA -0.865 55.420 56.400 -0.190 0.000 0.754 449 E CB 0.904 30.502 29.700 -0.170 0.000 1.207 449 E HN 0.188 nan 8.360 nan 0.000 0.426 450 W N 2.676 123.878 121.300 -0.164 0.000 2.496 450 W HA 0.399 5.059 4.660 0.000 0.000 0.327 450 W C 0.016 176.250 176.519 -0.476 0.000 1.086 450 W CA -0.293 56.956 57.345 -0.160 0.000 1.222 450 W CB 1.155 30.587 29.460 -0.046 0.000 1.304 450 W HN 0.370 nan 8.180 nan 0.000 0.547 451 H N 2.893 122.100 119.070 0.228 0.000 2.806 451 H HA 0.368 4.927 4.556 0.005 0.000 0.367 451 H C -0.657 174.747 175.328 0.126 0.000 1.136 451 H CA -1.010 55.114 56.048 0.128 0.000 1.178 451 H CB 1.769 31.555 29.762 0.040 0.000 1.718 451 H HN 0.142 nan 8.280 nan 0.000 0.540 452 L N 2.694 124.047 121.223 0.217 0.000 2.426 452 L HA 0.186 4.528 4.340 0.003 0.000 0.271 452 L C 0.896 177.861 176.870 0.158 0.000 1.169 452 L CA -0.259 54.670 54.840 0.149 0.000 0.836 452 L CB 0.607 42.723 42.059 0.096 0.000 1.112 452 L HN 0.364 nan 8.230 nan 0.000 0.465 453 V N 0.451 120.465 119.914 0.166 0.000 3.302 453 V HA 0.795 4.916 4.120 0.003 0.000 0.304 453 V C 0.333 176.566 176.094 0.232 0.000 1.209 453 V CA -1.038 61.387 62.300 0.207 0.000 1.032 453 V CB 1.288 33.259 31.823 0.247 0.000 1.219 453 V HN 0.793 nan 8.190 nan 0.000 0.469 454 A N 2.109 125.127 122.820 0.329 0.000 2.540 454 A HA 0.522 4.844 4.320 0.003 0.000 0.239 454 A C -1.888 175.938 177.584 0.403 0.000 1.061 454 A CA -0.632 51.627 52.037 0.370 0.000 0.758 454 A CB -0.913 18.371 19.000 0.473 0.000 0.991 454 A HN 0.832 nan 8.150 nan 0.000 0.502 455 P HA 0.189 nan 4.420 nan 0.000 0.274 455 P C -0.085 177.085 177.300 -0.218 0.000 1.237 455 P CA -0.214 62.904 63.100 0.030 0.000 0.793 455 P CB 0.543 32.245 31.700 0.003 0.000 0.977 456 M N 1.244 120.440 119.600 -0.672 0.000 2.228 456 M HA 0.018 4.500 4.480 0.003 0.000 0.303 456 M C 1.704 177.757 176.300 -0.413 0.000 1.099 456 M CA 0.292 54.946 55.300 -1.077 0.000 1.171 456 M CB -0.146 31.853 32.600 -1.001 0.000 1.412 456 M HN 0.255 nan 8.290 nan 0.000 0.447 457 L N -0.078 120.982 121.223 -0.272 0.000 2.376 457 L HA -0.012 4.330 4.340 0.003 0.000 0.219 457 L C 0.446 177.261 176.870 -0.092 0.000 1.133 457 L CA 0.689 55.479 54.840 -0.083 0.000 0.816 457 L CB -0.631 41.437 42.059 0.014 0.000 0.933 457 L HN 0.700 nan 8.230 nan 0.000 0.449 458 T N -0.515 113.950 114.554 -0.148 0.000 2.912 458 T HA 0.376 4.728 4.350 0.003 0.000 0.299 458 T C -0.240 174.383 174.700 -0.128 0.000 1.052 458 T CA -0.729 61.303 62.100 -0.113 0.000 0.996 458 T CB 2.095 70.908 68.868 -0.093 0.000 1.070 458 T HN 0.009 nan 8.240 nan 0.000 0.465 459 R N 2.111 122.553 120.500 -0.096 0.000 2.442 459 R HA 0.486 4.828 4.340 0.003 0.000 0.291 459 R C -0.045 176.210 176.300 -0.076 0.000 1.069 459 R CA -0.024 56.034 56.100 -0.071 0.000 1.022 459 R CB 0.516 30.783 30.300 -0.054 0.000 0.976 459 R HN 0.407 nan 8.270 nan 0.000 0.443 460 R N 3.307 123.785 120.500 -0.037 0.000 2.533 460 R HA 0.386 4.728 4.340 0.003 0.000 0.288 460 R C -0.632 175.698 176.300 0.050 0.000 1.039 460 R CA -0.628 55.466 56.100 -0.011 0.000 0.909 460 R CB 1.628 31.913 30.300 -0.026 0.000 1.195 460 R HN 0.618 nan 8.270 nan 0.000 0.438 461 I N -1.800 118.831 120.570 0.101 0.000 2.797 461 I HA 0.777 4.949 4.170 0.003 0.000 0.307 461 I C 0.755 176.966 176.117 0.157 0.000 1.033 461 I CA -0.406 60.979 61.300 0.141 0.000 1.071 461 I CB 2.266 40.386 38.000 0.200 0.000 1.255 461 I HN 0.704 nan 8.210 nan 0.000 0.445 462 G N 3.377 112.252 108.800 0.126 0.000 2.221 462 G HA2 -0.205 3.757 3.960 0.003 0.000 0.265 462 G HA3 -0.205 3.757 3.960 0.003 0.000 0.265 462 G C -0.134 174.831 174.900 0.109 0.000 1.041 462 G CA 0.327 45.495 45.100 0.113 0.000 0.807 462 G HN 0.956 nan 8.290 nan 0.000 0.502 463 V N 0.447 120.423 119.914 0.103 0.000 2.546 463 V HA 0.760 4.882 4.120 0.003 0.000 0.284 463 V C 1.059 177.223 176.094 0.115 0.000 1.050 463 V CA 0.390 62.749 62.300 0.098 0.000 0.981 463 V CB 1.387 33.258 31.823 0.080 0.000 0.990 463 V HN 1.020 nan 8.190 nan 0.000 0.474 464 G N 5.264 114.137 108.800 0.123 0.000 2.356 464 G HA2 0.558 4.520 3.960 0.003 0.000 0.298 464 G HA3 0.558 4.520 3.960 0.003 0.000 0.298 464 G C -1.078 173.929 174.900 0.178 0.000 1.145 464 G CA -0.333 44.856 45.100 0.149 0.000 0.850 464 G HN 0.853 nan 8.290 nan 0.000 0.487 465 V N 0.864 120.892 119.914 0.190 0.000 2.709 465 V HA 0.855 4.977 4.120 0.003 0.000 0.308 465 V C 0.141 176.364 176.094 0.216 0.000 1.062 465 V CA -0.387 62.044 62.300 0.218 0.000 0.901 465 V CB 1.423 33.374 31.823 0.212 0.000 1.003 465 V HN 1.263 nan 8.190 nan 0.000 0.425 466 A N 3.687 126.652 122.820 0.241 0.000 2.594 466 A HA 0.943 5.265 4.320 0.003 0.000 0.291 466 A C -1.608 176.127 177.584 0.251 0.000 1.105 466 A CA -0.593 51.573 52.037 0.215 0.000 0.694 466 A CB 2.169 21.278 19.000 0.182 0.000 1.291 466 A HN 0.664 nan 8.150 nan 0.000 0.410 467 V N 0.927 120.961 119.914 0.200 0.000 2.495 467 V HA 0.705 4.827 4.120 0.003 0.000 0.298 467 V C -1.125 175.074 176.094 0.175 0.000 1.031 467 V CA -0.446 61.967 62.300 0.189 0.000 0.871 467 V CB 1.344 33.241 31.823 0.122 0.000 0.988 467 V HN 0.877 nan 8.190 nan 0.000 0.432 468 L N 4.860 126.214 121.223 0.218 0.000 2.470 468 L HA 0.631 4.972 4.340 0.003 0.000 0.268 468 L C -0.046 176.914 176.870 0.150 0.000 0.964 468 L CA -0.051 54.883 54.840 0.157 0.000 0.839 468 L CB 1.498 43.621 42.059 0.106 0.000 1.276 468 L HN 0.725 nan 8.230 nan 0.000 0.403 469 N N 3.774 122.530 118.700 0.095 0.000 2.740 469 N HA -0.231 4.511 4.740 0.003 0.000 0.248 469 N C -0.051 175.483 175.510 0.041 0.000 1.062 469 N CA 1.344 54.435 53.050 0.069 0.000 0.704 469 N CB -0.733 37.799 38.487 0.075 0.000 0.968 469 N HN 0.792 nan 8.380 nan 0.000 0.547 470 R N -2.310 118.211 120.500 0.034 0.000 3.627 470 R HA -0.207 4.135 4.340 0.003 0.000 0.281 470 R C -0.593 175.652 176.300 -0.091 0.000 1.140 470 R CA 1.391 57.489 56.100 -0.003 0.000 0.761 470 R CB -1.832 28.475 30.300 0.012 0.000 1.181 470 R HN 0.444 nan 8.270 nan 0.000 0.472 471 L N 0.529 121.682 121.223 -0.116 0.000 2.365 471 L HA 0.541 4.883 4.340 0.003 0.000 0.273 471 L C -0.256 176.428 176.870 -0.310 0.000 1.000 471 L CA -1.142 53.487 54.840 -0.352 0.000 0.819 471 L CB 1.742 43.510 42.059 -0.484 0.000 1.284 471 L HN -0.066 nan 8.230 nan 0.000 0.418 472 L N 2.661 123.612 121.223 -0.454 0.000 2.295 472 L HA 0.496 4.838 4.340 0.003 0.000 0.285 472 L C -1.316 175.359 176.870 -0.326 0.000 1.035 472 L CA 0.179 54.859 54.840 -0.267 0.000 0.806 472 L CB 0.868 42.731 42.059 -0.326 0.000 1.214 472 L HN 0.296 nan 8.230 nan 0.000 0.426 473 Y N 3.785 124.118 120.300 0.055 0.000 2.393 473 Y HA 0.725 5.278 4.550 0.004 0.000 0.341 473 Y C 0.155 176.193 175.900 0.231 0.000 0.988 473 Y CA -0.734 57.450 58.100 0.138 0.000 1.078 473 Y CB 2.025 40.531 38.460 0.077 0.000 1.203 473 Y HN 0.695 nan 8.280 nan 0.000 0.453 474 A N 3.221 126.294 122.820 0.422 0.000 2.291 474 A HA 0.757 5.079 4.320 0.003 0.000 0.311 474 A C -1.414 176.296 177.584 0.210 0.000 1.224 474 A CA -0.628 51.572 52.037 0.272 0.000 0.821 474 A CB 0.473 19.557 19.000 0.140 0.000 1.172 474 A HN 0.521 nan 8.150 nan 0.000 0.494 475 V N 3.109 123.130 119.914 0.178 0.000 2.444 475 V HA 0.704 4.826 4.120 0.003 0.000 0.294 475 V C 1.026 177.159 176.094 0.065 0.000 1.022 475 V CA 0.611 62.996 62.300 0.141 0.000 0.850 475 V CB 0.580 32.524 31.823 0.201 0.000 0.992 475 V HN 1.987 nan 8.190 nan 0.000 0.426 476 G N 4.032 112.839 108.800 0.011 0.000 2.564 476 G HA2 0.287 4.249 3.960 0.003 0.000 0.273 476 G HA3 0.287 4.249 3.960 0.003 0.000 0.273 476 G C 0.653 175.575 174.900 0.036 0.000 1.242 476 G CA 0.111 45.209 45.100 -0.004 0.000 0.951 476 G HN 2.491 nan 8.290 nan 0.000 0.564 477 G N -2.563 106.275 108.800 0.064 0.000 2.428 477 G HA2 0.499 4.461 3.960 0.003 0.000 0.202 477 G HA3 0.499 4.461 3.960 0.003 0.000 0.202 477 G C -0.666 174.346 174.900 0.188 0.000 1.247 477 G CA 0.296 45.463 45.100 0.112 0.000 1.020 477 G HN 2.275 nan 8.290 nan 0.000 0.529 478 F N 1.609 121.551 119.950 -0.013 0.000 2.573 478 F HA 0.593 5.122 4.527 0.004 0.000 0.316 478 F C 0.484 176.217 175.800 -0.112 0.000 1.148 478 F CA -0.678 57.294 58.000 -0.047 0.000 0.940 478 F CB 1.909 40.902 39.000 -0.012 0.000 1.214 478 F HN 0.583 nan 8.300 nan 0.000 0.448 479 D N 1.852 121.889 120.400 -0.606 0.000 2.349 479 D HA 0.302 4.944 4.640 0.003 0.000 0.214 479 D C 1.533 177.131 176.300 -1.170 0.000 1.063 479 D CA 0.807 54.429 54.000 -0.630 0.000 0.847 479 D CB 0.446 41.034 40.800 -0.353 0.000 0.933 479 D HN 0.944 nan 8.370 nan 0.000 0.513 480 G N -1.045 106.527 108.800 -2.046 0.000 2.259 480 G HA2 -0.283 3.678 3.960 0.003 0.000 0.217 480 G HA3 -0.283 3.678 3.960 0.003 0.000 0.217 480 G C 1.178 175.470 174.900 -1.013 0.000 1.001 480 G CA 0.448 44.423 45.100 -1.876 0.000 0.627 480 G HN 0.383 nan 8.290 nan 0.000 0.501 481 T N 0.374 114.466 114.554 -0.770 0.000 3.138 481 T HA 0.273 4.625 4.350 0.003 0.000 0.245 481 T C 0.549 175.252 174.700 0.006 0.000 0.982 481 T CA 0.728 62.684 62.100 -0.240 0.000 1.134 481 T CB 0.250 69.012 68.868 -0.176 0.000 1.032 481 T HN 0.328 nan 8.240 nan 0.000 0.442 482 N N 1.731 120.405 118.700 -0.045 0.000 2.272 482 N HA 0.428 5.170 4.740 0.003 0.000 0.305 482 N C -0.784 174.909 175.510 0.306 0.000 1.103 482 N CA -0.687 52.451 53.050 0.147 0.000 0.791 482 N CB 1.603 40.108 38.487 0.029 0.000 1.356 482 N HN 0.071 nan 8.380 nan 0.000 0.486 483 R N 0.911 121.595 120.500 0.308 0.000 2.641 483 R HA 0.375 4.717 4.340 0.003 0.000 0.269 483 R C -0.078 176.273 176.300 0.085 0.000 1.074 483 R CA -0.180 56.050 56.100 0.216 0.000 1.133 483 R CB 0.287 30.624 30.300 0.060 0.000 1.029 483 R HN 0.490 nan 8.270 nan 0.000 0.488 484 L N 2.125 123.381 121.223 0.055 0.000 2.346 484 L HA 0.310 4.652 4.340 0.003 0.000 0.274 484 L C 1.121 177.965 176.870 -0.043 0.000 1.007 484 L CA -0.764 54.076 54.840 0.000 0.000 0.818 484 L CB 1.533 43.590 42.059 -0.002 0.000 1.284 484 L HN 0.636 nan 8.230 nan 0.000 0.424 485 N N -0.566 118.091 118.700 -0.072 0.000 2.254 485 N HA -0.036 4.706 4.740 0.003 0.000 0.190 485 N C 0.428 175.851 175.510 -0.146 0.000 1.107 485 N CA -0.169 52.794 53.050 -0.144 0.000 0.869 485 N CB 0.056 38.450 38.487 -0.156 0.000 0.983 485 N HN 0.593 nan 8.380 nan 0.000 0.487 486 S N -0.097 115.561 115.700 -0.069 0.000 2.584 486 S HA 0.664 5.136 4.470 0.003 0.000 0.270 486 S C 0.122 174.720 174.600 -0.003 0.000 1.346 486 S CA -0.287 57.898 58.200 -0.026 0.000 1.018 486 S CB 1.241 64.439 63.200 -0.004 0.000 0.899 486 S HN 0.549 nan 8.310 nan 0.000 0.542 487 A N 1.012 123.869 122.820 0.060 0.000 2.587 487 A HA 0.792 5.114 4.320 0.003 0.000 0.293 487 A C -0.800 176.880 177.584 0.160 0.000 1.087 487 A CA -0.911 51.199 52.037 0.122 0.000 0.692 487 A CB 1.389 20.506 19.000 0.194 0.000 1.291 487 A HN 1.042 nan 8.150 nan 0.000 0.407 488 E N -0.790 119.541 120.200 0.218 0.000 2.429 488 E HA 0.656 5.008 4.350 0.003 0.000 0.276 488 E C -1.371 175.437 176.600 0.346 0.000 0.953 488 E CA -0.832 55.741 56.400 0.287 0.000 0.787 488 E CB 1.816 31.698 29.700 0.302 0.000 1.307 488 E HN 0.953 nan 8.360 nan 0.000 0.458 489 C N 1.518 120.955 119.300 0.228 0.000 2.547 489 C HA 0.606 5.068 4.460 0.003 0.000 0.313 489 C C -1.615 173.103 174.990 -0.453 0.000 1.191 489 C CA -0.450 58.385 59.018 -0.305 0.000 1.474 489 C CB 0.524 27.945 27.740 -0.532 0.000 2.081 489 C HN 0.773 nan 8.230 nan 0.000 0.476 490 Y N 4.556 124.174 120.300 -1.137 0.000 2.331 490 Y HA 0.624 5.174 4.550 0.001 0.000 0.338 490 Y C -1.239 174.044 175.900 -1.028 0.000 0.992 490 Y CA -0.545 56.732 58.100 -1.372 0.000 1.121 490 Y CB 0.695 37.913 38.460 -2.071 0.000 1.184 490 Y HN 0.726 nan 8.280 nan 0.000 0.469 491 Y N 8.687 128.363 120.300 -1.040 0.000 2.491 491 Y HA 0.316 4.868 4.550 0.002 0.000 0.334 491 Y C -1.783 173.526 175.900 -0.985 0.000 0.969 491 Y CA -2.361 55.287 58.100 -0.753 0.000 1.241 491 Y CB 1.065 39.259 38.460 -0.443 0.000 1.105 491 Y HN 0.599 nan 8.280 nan 0.000 0.503 492 P HA -0.226 nan 4.420 nan 0.000 0.216 492 P C 1.365 178.529 177.300 -0.227 0.000 1.150 492 P CA 1.620 64.447 63.100 -0.456 0.000 0.837 492 P CB 0.366 32.012 31.700 -0.089 0.000 0.786 493 E N 0.279 120.386 120.200 -0.155 0.000 2.204 493 E HA -0.169 4.183 4.350 0.003 0.000 0.194 493 E C 1.558 178.101 176.600 -0.095 0.000 0.989 493 E CA 1.146 57.495 56.400 -0.086 0.000 0.824 493 E CB -0.601 29.067 29.700 -0.054 0.000 0.756 493 E HN 0.318 nan 8.360 nan 0.000 0.477 494 R N 0.695 121.109 120.500 -0.143 0.000 2.362 494 R HA 0.119 4.460 4.340 0.003 0.000 0.227 494 R C 0.295 176.528 176.300 -0.111 0.000 0.905 494 R CA 0.167 56.195 56.100 -0.120 0.000 1.067 494 R CB -0.253 29.968 30.300 -0.132 0.000 1.078 494 R HN 0.238 nan 8.270 nan 0.000 0.516 495 N N 2.189 120.777 118.700 -0.186 0.000 2.686 495 N HA -0.225 4.516 4.740 0.003 0.000 0.261 495 N C -1.088 174.439 175.510 0.028 0.000 1.001 495 N CA 0.610 53.632 53.050 -0.046 0.000 0.764 495 N CB -0.309 38.248 38.487 0.117 0.000 0.898 495 N HN 0.439 nan 8.380 nan 0.000 0.544 496 E N 0.838 120.922 120.200 -0.194 0.000 2.321 496 E HA 0.301 4.653 4.350 0.003 0.000 0.278 496 E C -1.366 175.232 176.600 -0.004 0.000 0.902 496 E CA -0.770 55.643 56.400 0.022 0.000 0.758 496 E CB 0.965 30.659 29.700 -0.009 0.000 1.213 496 E HN 0.259 nan 8.360 nan 0.000 0.426 497 W N 2.764 124.193 121.300 0.216 0.000 2.496 497 W HA 0.538 5.199 4.660 0.001 0.000 0.327 497 W C 0.182 176.798 176.519 0.162 0.000 1.086 497 W CA -0.510 56.959 57.345 0.208 0.000 1.222 497 W CB 1.401 30.965 29.460 0.173 0.000 1.304 497 W HN 0.295 nan 8.180 nan 0.000 0.547 498 R N 2.440 123.182 120.500 0.403 0.000 2.686 498 R HA 0.437 4.779 4.340 0.003 0.000 0.283 498 R C -0.280 176.180 176.300 0.267 0.000 0.978 498 R CA -1.252 55.024 56.100 0.293 0.000 0.897 498 R CB 1.671 32.137 30.300 0.277 0.000 1.192 498 R HN 0.228 nan 8.270 nan 0.000 0.457 499 M N 3.814 123.536 119.600 0.202 0.000 2.249 499 M HA 0.170 4.652 4.480 0.003 0.000 0.340 499 M C 0.374 176.782 176.300 0.179 0.000 1.166 499 M CA 0.489 55.892 55.300 0.171 0.000 1.115 499 M CB -0.227 32.449 32.600 0.127 0.000 1.606 499 M HN 0.626 nan 8.290 nan 0.000 0.448 500 I N -1.512 119.163 120.570 0.175 0.000 3.133 500 I HA 0.536 4.708 4.170 0.003 0.000 0.311 500 I C 0.078 176.313 176.117 0.197 0.000 1.072 500 I CA -1.003 60.406 61.300 0.181 0.000 1.015 500 I CB 1.397 39.464 38.000 0.111 0.000 1.233 500 I HN 0.465 nan 8.210 nan 0.000 0.473 501 T N 3.807 118.523 114.554 0.271 0.000 2.891 501 T HA 0.103 4.455 4.350 0.003 0.000 0.296 501 T C -2.213 172.721 174.700 0.390 0.000 1.025 501 T CA -0.190 62.114 62.100 0.340 0.000 1.149 501 T CB -0.583 68.565 68.868 0.466 0.000 1.007 501 T HN 0.497 nan 8.240 nan 0.000 0.528 502 P HA 0.166 nan 4.420 nan 0.000 0.274 502 P C 0.072 177.205 177.300 -0.277 0.000 1.237 502 P CA -0.510 62.593 63.100 0.006 0.000 0.793 502 P CB 0.588 32.274 31.700 -0.023 0.000 0.977 503 M N 1.843 120.980 119.600 -0.772 0.000 2.207 503 M HA 0.052 4.534 4.480 0.003 0.000 0.311 503 M C 1.744 177.737 176.300 -0.511 0.000 1.127 503 M CA 0.107 54.664 55.300 -1.238 0.000 1.181 503 M CB -0.110 31.775 32.600 -1.192 0.000 1.409 503 M HN 0.293 nan 8.290 nan 0.000 0.461 504 N N 0.148 118.599 118.700 -0.415 0.000 2.396 504 N HA -0.002 4.740 4.740 0.003 0.000 0.180 504 N C -0.250 175.234 175.510 -0.044 0.000 1.028 504 N CA 0.850 53.817 53.050 -0.138 0.000 0.893 504 N CB 0.167 38.603 38.487 -0.085 0.000 0.967 504 N HN 0.569 nan 8.380 nan 0.000 0.440 505 T N 1.482 115.964 114.554 -0.121 0.000 2.886 505 T HA 0.363 4.714 4.350 0.003 0.000 0.292 505 T C 0.118 174.750 174.700 -0.113 0.000 1.012 505 T CA -0.640 61.438 62.100 -0.037 0.000 0.982 505 T CB 2.219 71.127 68.868 0.065 0.000 1.018 505 T HN -0.174 nan 8.240 nan 0.000 0.451 506 I N 3.663 124.185 120.570 -0.080 0.000 2.598 506 I HA 0.219 4.391 4.170 0.003 0.000 0.284 506 I C 0.568 176.643 176.117 -0.071 0.000 1.140 506 I CA 0.384 61.636 61.300 -0.080 0.000 1.420 506 I CB -0.119 37.842 38.000 -0.065 0.000 1.387 506 I HN 0.549 nan 8.210 nan 0.000 0.553 507 R N 3.824 124.290 120.500 -0.056 0.000 2.510 507 R HA 0.358 4.700 4.340 0.003 0.000 0.287 507 R C -0.834 175.481 176.300 0.025 0.000 1.084 507 R CA -0.508 55.581 56.100 -0.018 0.000 0.934 507 R CB 2.017 32.301 30.300 -0.027 0.000 1.201 507 R HN 0.551 nan 8.270 nan 0.000 0.431 508 S N 0.721 116.461 115.700 0.066 0.000 2.525 508 S HA 0.540 5.012 4.470 0.003 0.000 0.290 508 S C 0.949 175.610 174.600 0.103 0.000 1.152 508 S CA 0.540 58.799 58.200 0.097 0.000 1.072 508 S CB 1.302 64.563 63.200 0.101 0.000 1.027 508 S HN 0.922 nan 8.310 nan 0.000 0.500 509 G N 2.335 111.191 108.800 0.093 0.000 2.221 509 G HA2 -0.120 3.842 3.960 0.003 0.000 0.265 509 G HA3 -0.120 3.842 3.960 0.003 0.000 0.265 509 G C 0.289 175.244 174.900 0.093 0.000 1.041 509 G CA 0.188 45.341 45.100 0.088 0.000 0.807 509 G HN 1.202 nan 8.290 nan 0.000 0.502 510 A N -0.486 122.388 122.820 0.090 0.000 2.313 510 A HA 0.774 5.096 4.320 0.003 0.000 0.261 510 A C 1.105 178.755 177.584 0.111 0.000 1.090 510 A CA 0.501 52.591 52.037 0.089 0.000 0.807 510 A CB 0.652 19.697 19.000 0.075 0.000 1.055 510 A HN 1.785 nan 8.150 nan 0.000 0.492 511 G N -0.456 108.418 108.800 0.122 0.000 2.333 511 G HA2 0.509 4.471 3.960 0.003 0.000 0.290 511 G HA3 0.509 4.471 3.960 0.003 0.000 0.290 511 G C -0.772 174.234 174.900 0.178 0.000 1.150 511 G CA -0.144 45.047 45.100 0.151 0.000 0.895 511 G HN 0.680 nan 8.290 nan 0.000 0.444 512 V N 2.571 122.595 119.914 0.184 0.000 2.448 512 V HA 0.646 4.768 4.120 0.003 0.000 0.295 512 V C 0.281 176.500 176.094 0.209 0.000 1.025 512 V CA -0.541 61.885 62.300 0.209 0.000 0.859 512 V CB 0.932 32.876 31.823 0.202 0.000 0.988 512 V HN 1.217 nan 8.190 nan 0.000 0.431 513 C N 3.429 122.866 119.300 0.228 0.000 3.320 513 C HA 0.881 5.343 4.460 0.003 0.000 0.335 513 C C -0.988 174.126 174.990 0.207 0.000 1.430 513 C CA -0.721 58.414 59.018 0.195 0.000 1.271 513 C CB 1.302 29.145 27.740 0.171 0.000 1.609 513 C HN 0.552 nan 8.230 nan 0.000 0.457 514 V N 1.587 121.596 119.914 0.158 0.000 2.495 514 V HA 0.674 4.796 4.120 0.003 0.000 0.298 514 V C -0.545 175.612 176.094 0.104 0.000 1.031 514 V CA -0.403 61.988 62.300 0.151 0.000 0.871 514 V CB 1.565 33.454 31.823 0.110 0.000 0.988 514 V HN 0.852 nan 8.190 nan 0.000 0.432 515 L N 4.961 126.268 121.223 0.139 0.000 2.441 515 L HA 0.568 4.910 4.340 0.003 0.000 0.270 515 L C 0.380 177.267 176.870 0.028 0.000 0.973 515 L CA -0.146 54.664 54.840 -0.050 0.000 0.842 515 L CB 1.095 43.024 42.059 -0.216 0.000 1.239 515 L HN 1.006 nan 8.230 nan 0.000 0.406 516 H N 1.775 120.900 119.070 0.091 0.000 1.452 516 H HA -0.356 4.202 4.556 0.003 0.000 0.090 516 H C 0.370 175.727 175.328 0.049 0.000 0.648 516 H CA 1.490 57.575 56.048 0.063 0.000 1.901 516 H CB -0.533 29.265 29.762 0.060 0.000 2.257 516 H HN 0.653 nan 8.280 nan 0.000 0.961 517 N N 0.751 119.555 118.700 0.174 0.000 2.268 517 N HA 0.208 4.950 4.740 0.003 0.000 0.204 517 N C -1.497 173.997 175.510 -0.026 0.000 1.124 517 N CA 0.345 53.423 53.050 0.048 0.000 0.838 517 N CB 0.616 39.105 38.487 0.004 0.000 0.994 517 N HN 0.306 nan 8.380 nan 0.000 0.489 518 C N 0.409 119.718 119.300 0.016 0.000 2.441 518 C HA 0.518 4.980 4.460 0.003 0.000 0.318 518 C C 0.003 174.977 174.990 -0.027 0.000 1.222 518 C CA -1.285 57.673 59.018 -0.099 0.000 1.474 518 C CB 0.549 28.205 27.740 -0.140 0.000 2.125 518 C HN 0.207 nan 8.230 nan 0.000 0.479 519 I N 3.463 123.939 120.570 -0.156 0.000 2.325 519 I HA 0.259 4.431 4.170 0.003 0.000 0.291 519 I C -0.640 175.470 176.117 -0.011 0.000 1.019 519 I CA -0.005 61.261 61.300 -0.055 0.000 1.302 519 I CB 0.268 38.146 38.000 -0.203 0.000 1.401 519 I HN 0.533 nan 8.210 nan 0.000 0.485 520 Y N 4.670 125.022 120.300 0.087 0.000 2.334 520 Y HA 0.634 5.185 4.550 0.003 0.000 0.328 520 Y C 0.379 176.407 175.900 0.214 0.000 1.130 520 Y CA -0.706 57.481 58.100 0.145 0.000 1.163 520 Y CB 1.779 40.297 38.460 0.096 0.000 1.207 520 Y HN 0.566 nan 8.280 nan 0.000 0.471 521 A N 2.371 125.405 122.820 0.357 0.000 2.340 521 A HA 0.824 5.146 4.320 0.003 0.000 0.297 521 A C -1.024 176.672 177.584 0.186 0.000 1.195 521 A CA -0.554 51.627 52.037 0.240 0.000 0.769 521 A CB 0.137 19.220 19.000 0.137 0.000 1.163 521 A HN 0.764 nan 8.150 nan 0.000 0.472 522 A N 2.302 125.227 122.820 0.175 0.000 2.304 522 A HA 0.856 5.178 4.320 0.003 0.000 0.323 522 A C 0.969 178.581 177.584 0.047 0.000 1.195 522 A CA 0.385 52.492 52.037 0.116 0.000 0.826 522 A CB 0.263 19.346 19.000 0.138 0.000 1.184 522 A HN 2.822 nan 8.150 nan 0.000 0.496 523 G N 1.450 110.247 108.800 -0.006 0.000 2.552 523 G HA2 0.442 4.403 3.960 0.003 0.000 0.265 523 G HA3 0.442 4.403 3.960 0.003 0.000 0.265 523 G C 1.278 176.199 174.900 0.034 0.000 1.234 523 G CA 0.671 45.763 45.100 -0.014 0.000 0.944 523 G HN 3.125 nan 8.290 nan 0.000 0.568 524 G N -2.644 106.195 108.800 0.064 0.000 2.526 524 G HA2 0.458 4.420 3.960 0.003 0.000 0.250 524 G HA3 0.458 4.420 3.960 0.003 0.000 0.250 524 G C -0.764 174.234 174.900 0.164 0.000 1.289 524 G CA 0.421 45.581 45.100 0.100 0.000 0.947 524 G HN 2.375 nan 8.290 nan 0.000 0.517 525 Y N 1.373 121.670 120.300 -0.005 0.000 2.406 525 Y HA 0.557 5.108 4.550 0.003 0.000 0.340 525 Y C 0.602 176.484 175.900 -0.029 0.000 0.975 525 Y CA -0.349 57.742 58.100 -0.015 0.000 1.056 525 Y CB 1.882 40.322 38.460 -0.033 0.000 1.210 525 Y HN 0.671 nan 8.280 nan 0.000 0.448 526 D N 2.023 122.137 120.400 -0.476 0.000 2.340 526 D HA 0.242 4.884 4.640 0.003 0.000 0.217 526 D C 1.482 177.493 176.300 -0.482 0.000 1.081 526 D CA 0.565 54.354 54.000 -0.352 0.000 0.842 526 D CB 0.270 40.943 40.800 -0.212 0.000 0.934 526 D HN 0.956 nan 8.370 nan 0.000 0.511 527 G N -0.039 108.174 108.800 -0.979 0.000 2.213 527 G HA2 -0.323 3.639 3.960 0.003 0.000 0.236 527 G HA3 -0.323 3.639 3.960 0.003 0.000 0.236 527 G C 0.997 175.553 174.900 -0.574 0.000 0.991 527 G CA 0.424 45.124 45.100 -0.667 0.000 0.629 527 G HN 0.421 nan 8.290 nan 0.000 0.517 528 Q N -0.800 118.611 119.800 -0.649 0.000 2.527 528 Q HA 0.187 4.529 4.340 0.003 0.000 0.252 528 Q C -0.458 175.451 176.000 -0.151 0.000 0.827 528 Q CA 0.446 56.092 55.803 -0.262 0.000 0.979 528 Q CB 1.152 29.796 28.738 -0.157 0.000 1.248 528 Q HN 0.525 nan 8.270 nan 0.000 0.578 529 D N 1.022 121.278 120.400 -0.242 0.000 2.732 529 D HA 0.263 4.905 4.640 0.003 0.000 0.229 529 D C -0.940 175.444 176.300 0.140 0.000 1.152 529 D CA -0.430 53.581 54.000 0.018 0.000 0.854 529 D CB 1.839 42.640 40.800 0.001 0.000 1.590 529 D HN -0.125 nan 8.370 nan 0.000 0.468 530 Q N 0.498 120.476 119.800 0.297 0.000 2.364 530 Q HA 0.373 4.715 4.340 0.003 0.000 0.267 530 Q C -0.385 175.766 176.000 0.251 0.000 0.999 530 Q CA 0.269 56.237 55.803 0.275 0.000 0.886 530 Q CB 0.775 29.610 28.738 0.162 0.000 1.243 530 Q HN 0.276 nan 8.270 nan 0.000 0.415 531 L N 2.036 123.341 121.223 0.137 0.000 2.325 531 L HA 0.416 4.758 4.340 0.003 0.000 0.278 531 L C 0.807 177.544 176.870 -0.220 0.000 1.023 531 L CA -0.746 54.089 54.840 -0.008 0.000 0.811 531 L CB 1.232 43.285 42.059 -0.011 0.000 1.249 531 L HN 0.745 nan 8.230 nan 0.000 0.431 532 N N -0.416 117.933 118.700 -0.584 0.000 2.282 532 N HA -0.037 4.705 4.740 0.003 0.000 0.185 532 N C 0.404 175.729 175.510 -0.308 0.000 1.099 532 N CA -0.119 52.611 53.050 -0.533 0.000 0.878 532 N CB 0.117 38.151 38.487 -0.756 0.000 0.993 532 N HN 0.597 nan 8.380 nan 0.000 0.481 533 S N 0.078 115.668 115.700 -0.184 0.000 2.579 533 S HA 0.458 4.930 4.470 0.003 0.000 0.275 533 S C 0.025 174.681 174.600 0.092 0.000 1.345 533 S CA -0.549 57.651 58.200 0.001 0.000 1.031 533 S CB 1.216 64.473 63.200 0.094 0.000 0.892 533 S HN -0.007 nan 8.310 nan 0.000 0.529 534 V N 2.848 122.899 119.914 0.229 0.000 2.668 534 V HA 0.539 4.660 4.120 0.003 0.000 0.304 534 V C -0.478 175.752 176.094 0.226 0.000 1.071 534 V CA -0.680 61.751 62.300 0.217 0.000 0.894 534 V CB 1.473 33.458 31.823 0.270 0.000 1.008 534 V HN 1.094 nan 8.190 nan 0.000 0.425 535 E N 4.756 125.013 120.200 0.095 0.000 2.369 535 E HA 0.834 5.186 4.350 0.003 0.000 0.270 535 E C -1.072 175.583 176.600 0.092 0.000 0.909 535 E CA -1.318 55.060 56.400 -0.038 0.000 0.775 535 E CB 3.099 32.562 29.700 -0.395 0.000 1.270 535 E HN 0.673 nan 8.360 nan 0.000 0.445 536 R N 1.030 121.513 120.500 -0.028 0.000 2.686 536 R HA 0.377 4.718 4.340 0.003 0.000 0.283 536 R C -1.826 174.256 176.300 -0.364 0.000 0.978 536 R CA -0.964 54.950 56.100 -0.311 0.000 0.897 536 R CB 1.320 31.053 30.300 -0.944 0.000 1.192 536 R HN 0.695 nan 8.270 nan 0.000 0.457 537 Y N 2.356 122.100 120.300 -0.927 0.000 2.335 537 Y HA 0.228 4.780 4.550 0.003 0.000 0.339 537 Y C -0.724 174.761 175.900 -0.692 0.000 0.987 537 Y CA -0.741 56.606 58.100 -1.255 0.000 1.140 537 Y CB 1.374 38.622 38.460 -2.019 0.000 1.173 537 Y HN 0.712 nan 8.280 nan 0.000 0.486 538 D N 5.837 125.703 120.400 -0.890 0.000 2.339 538 D HA 0.060 4.702 4.640 0.003 0.000 0.241 538 D C 1.222 176.977 176.300 -0.908 0.000 1.183 538 D CA 0.035 53.642 54.000 -0.655 0.000 0.859 538 D CB 1.361 41.908 40.800 -0.421 0.000 1.067 538 D HN 0.602 nan 8.370 nan 0.000 0.484 539 V N 2.557 122.103 119.914 -0.613 0.000 2.469 539 V HA -0.164 3.958 4.120 0.003 0.000 0.251 539 V C 1.617 177.556 176.094 -0.258 0.000 1.064 539 V CA 1.199 63.259 62.300 -0.400 0.000 1.066 539 V CB -0.339 31.450 31.823 -0.056 0.000 0.667 539 V HN 0.357 nan 8.190 nan 0.000 0.461 540 E N 1.778 121.844 120.200 -0.223 0.000 2.072 540 E HA -0.106 4.245 4.350 0.003 0.000 0.190 540 E C 2.476 178.983 176.600 -0.154 0.000 0.982 540 E CA 2.112 58.430 56.400 -0.136 0.000 0.803 540 E CB -0.695 28.945 29.700 -0.100 0.000 0.755 540 E HN 0.908 nan 8.360 nan 0.000 0.453 541 T N -2.066 112.349 114.554 -0.232 0.000 3.065 541 T HA 0.075 4.427 4.350 0.003 0.000 0.252 541 T C 0.471 175.042 174.700 -0.215 0.000 1.099 541 T CA 0.289 62.276 62.100 -0.188 0.000 1.063 541 T CB -0.013 68.751 68.868 -0.174 0.000 0.948 541 T HN 0.151 nan 8.240 nan 0.000 0.506 542 E N 1.437 121.400 120.200 -0.395 0.000 2.637 542 E HA -0.169 4.183 4.350 0.003 0.000 0.265 542 E C -0.265 176.221 176.600 -0.191 0.000 1.073 542 E CA 0.725 56.930 56.400 -0.325 0.000 0.778 542 E CB -2.376 27.332 29.700 0.014 0.000 1.362 542 E HN 0.872 nan 8.360 nan 0.000 0.413 543 T N -3.275 111.060 114.554 -0.365 0.000 2.924 543 T HA 0.616 4.968 4.350 0.003 0.000 0.291 543 T C -0.565 174.011 174.700 -0.206 0.000 1.045 543 T CA -0.840 61.188 62.100 -0.121 0.000 1.015 543 T CB 1.217 70.047 68.868 -0.063 0.000 1.103 543 T HN 0.237 nan 8.240 nan 0.000 0.496 544 W N 1.037 122.337 121.300 0.001 0.000 2.429 544 W HA 0.579 5.240 4.660 0.002 0.000 0.314 544 W C -0.164 176.254 176.519 -0.168 0.000 1.062 544 W CA -0.402 56.899 57.345 -0.074 0.000 1.211 544 W CB 1.975 31.381 29.460 -0.091 0.000 1.305 544 W HN 0.683 nan 8.180 nan 0.000 0.476 545 T N 3.737 118.299 114.554 0.012 0.000 2.861 545 T HA 0.423 4.775 4.350 0.003 0.000 0.287 545 T C -0.751 173.907 174.700 -0.071 0.000 1.003 545 T CA -0.738 61.350 62.100 -0.020 0.000 0.977 545 T CB 0.769 69.637 68.868 -0.001 0.000 0.996 545 T HN -0.058 nan 8.240 nan 0.000 0.448 546 F N 2.521 122.526 119.950 0.091 0.000 2.471 546 F HA 0.411 4.940 4.527 0.003 0.000 0.353 546 F C 1.072 176.923 175.800 0.086 0.000 1.113 546 F CA -0.270 57.779 58.000 0.082 0.000 1.262 546 F CB 0.511 39.549 39.000 0.063 0.000 1.146 546 F HN 0.357 nan 8.300 nan 0.000 0.578 547 V N 0.148 120.241 119.914 0.298 0.000 3.352 547 V HA 0.881 5.003 4.120 0.003 0.000 0.299 547 V C 0.181 176.457 176.094 0.302 0.000 1.228 547 V CA -1.401 61.059 62.300 0.266 0.000 1.017 547 V CB 0.665 32.628 31.823 0.234 0.000 1.237 547 V HN 0.894 nan 8.190 nan 0.000 0.472 548 A N 2.167 125.198 122.820 0.352 0.000 2.540 548 A HA 0.508 4.830 4.320 0.003 0.000 0.239 548 A C -1.855 175.983 177.584 0.423 0.000 1.061 548 A CA -0.579 51.687 52.037 0.381 0.000 0.758 548 A CB -0.969 18.309 19.000 0.463 0.000 0.991 548 A HN 0.832 nan 8.150 nan 0.000 0.502 549 P HA 0.206 nan 4.420 nan 0.000 0.274 549 P C -0.184 176.965 177.300 -0.251 0.000 1.237 549 P CA -0.217 62.880 63.100 -0.006 0.000 0.793 549 P CB 0.554 32.204 31.700 -0.083 0.000 0.977 550 M N 0.995 120.171 119.600 -0.707 0.000 2.207 550 M HA 0.143 4.624 4.480 0.003 0.000 0.311 550 M C 2.131 178.203 176.300 -0.380 0.000 1.127 550 M CA 0.162 54.877 55.300 -0.974 0.000 1.181 550 M CB 0.395 32.405 32.600 -0.983 0.000 1.409 550 M HN 0.393 nan 8.290 nan 0.000 0.461 551 R N 0.413 120.781 120.500 -0.221 0.000 2.092 551 R HA -0.056 4.286 4.340 0.003 0.000 0.231 551 R C -0.264 175.860 176.300 -0.292 0.000 1.119 551 R CA 1.210 57.203 56.100 -0.178 0.000 0.970 551 R CB 0.124 30.357 30.300 -0.112 0.000 0.864 551 R HN 0.638 nan 8.270 nan 0.000 0.440 552 H N -0.347 118.665 119.070 -0.097 0.000 2.469 552 H HA 0.284 4.842 4.556 0.003 0.000 0.342 552 H C -0.743 174.548 175.328 -0.062 0.000 1.115 552 H CA -0.690 55.340 56.048 -0.029 0.000 1.204 552 H CB 1.054 30.802 29.762 -0.024 0.000 1.492 552 H HN 0.141 nan 8.280 nan 0.000 0.499 553 H N 3.487 122.553 119.070 -0.007 0.000 2.928 553 H HA 0.171 4.729 4.556 0.003 0.000 0.338 553 H C 0.287 175.604 175.328 -0.019 0.000 1.047 553 H CA 0.370 56.399 56.048 -0.032 0.000 1.435 553 H CB 0.702 30.439 29.762 -0.042 0.000 1.428 553 H HN 0.671 nan 8.280 nan 0.000 0.590 554 R N 0.552 121.091 120.500 0.065 0.000 2.579 554 R HA 0.401 4.742 4.340 0.003 0.000 0.260 554 R C -1.496 174.842 176.300 0.063 0.000 1.103 554 R CA -0.878 55.249 56.100 0.044 0.000 0.942 554 R CB 1.291 31.603 30.300 0.021 0.000 1.251 554 R HN 0.597 nan 8.270 nan 0.000 0.450 555 S N 1.122 116.875 115.700 0.087 0.000 2.638 555 S HA 0.737 5.209 4.470 0.003 0.000 0.302 555 S C 0.494 175.152 174.600 0.098 0.000 1.096 555 S CA -0.336 57.925 58.200 0.101 0.000 0.953 555 S CB 1.916 65.187 63.200 0.119 0.000 1.107 555 S HN 1.717 nan 8.310 nan 0.000 0.503 556 A N 0.321 123.194 122.820 0.088 0.000 2.687 556 A HA -0.128 4.194 4.320 0.003 0.000 0.299 556 A C 0.202 177.855 177.584 0.115 0.000 1.497 556 A CA 0.994 53.087 52.037 0.093 0.000 0.751 556 A CB -2.742 16.305 19.000 0.077 0.000 1.048 556 A HN 1.531 nan 8.150 nan 0.000 0.464 557 L N -2.452 118.836 121.223 0.109 0.000 2.421 557 L HA 0.860 5.202 4.340 0.003 0.000 0.263 557 L C 0.808 177.758 176.870 0.133 0.000 1.122 557 L CA -0.293 54.616 54.840 0.115 0.000 0.804 557 L CB 0.803 42.918 42.059 0.094 0.000 1.150 557 L HN 0.554 nan 8.230 nan 0.000 0.457 558 G N 0.959 109.848 108.800 0.148 0.000 2.425 558 G HA2 0.631 4.593 3.960 0.003 0.000 0.302 558 G HA3 0.631 4.593 3.960 0.003 0.000 0.302 558 G C -1.209 173.802 174.900 0.185 0.000 1.159 558 G CA -0.593 44.607 45.100 0.166 0.000 0.865 558 G HN 0.786 nan 8.290 nan 0.000 0.515 559 I N 0.111 120.797 120.570 0.193 0.000 2.722 559 I HA 0.701 4.873 4.170 0.003 0.000 0.295 559 I C -0.524 175.721 176.117 0.214 0.000 1.161 559 I CA -0.374 61.056 61.300 0.217 0.000 1.032 559 I CB 2.523 40.647 38.000 0.207 0.000 1.244 559 I HN 0.692 nan 8.210 nan 0.000 0.421 560 T N 4.587 119.286 114.554 0.242 0.000 2.762 560 T HA 0.641 4.993 4.350 0.003 0.000 0.301 560 T C -1.824 173.028 174.700 0.253 0.000 1.299 560 T CA -0.360 61.871 62.100 0.218 0.000 1.005 560 T CB 1.694 70.672 68.868 0.183 0.000 1.377 560 T HN 0.290 nan 8.240 nan 0.000 0.504 561 V N 2.336 122.380 119.914 0.217 0.000 2.628 561 V HA 0.701 4.823 4.120 0.003 0.000 0.306 561 V C -1.074 175.187 176.094 0.278 0.000 1.045 561 V CA -0.555 61.876 62.300 0.218 0.000 0.905 561 V CB 1.559 33.443 31.823 0.102 0.000 0.997 561 V HN 0.994 nan 8.190 nan 0.000 0.436 562 H N 2.925 122.119 119.070 0.207 0.000 3.083 562 H HA 0.358 4.915 4.556 0.003 0.000 0.339 562 H C -0.345 175.082 175.328 0.165 0.000 1.020 562 H CA -0.451 55.683 56.048 0.143 0.000 1.360 562 H CB 1.126 30.904 29.762 0.026 0.000 1.811 562 H HN 0.679 nan 8.280 nan 0.000 0.493 563 Q N 3.915 123.511 119.800 -0.340 0.000 2.439 563 Q HA -0.222 4.120 4.340 0.003 0.000 0.325 563 Q C 0.867 176.803 176.000 -0.105 0.000 1.372 563 Q CA 1.184 56.817 55.803 -0.283 0.000 0.909 563 Q CB -1.490 26.962 28.738 -0.476 0.000 1.167 563 Q HN 1.333 nan 8.270 nan 0.000 0.418 564 G N -0.491 108.275 108.800 -0.056 0.000 2.148 564 G HA2 -0.330 3.632 3.960 0.003 0.000 0.254 564 G HA3 -0.330 3.632 3.960 0.003 0.000 0.254 564 G C -0.091 174.726 174.900 -0.139 0.000 0.981 564 G CA 0.758 45.814 45.100 -0.074 0.000 0.670 564 G HN 0.336 nan 8.290 nan 0.000 0.528 565 K N -0.304 120.043 120.400 -0.088 0.000 2.426 565 K HA 0.679 5.000 4.320 0.003 0.000 0.251 565 K C -0.101 176.443 176.600 -0.094 0.000 0.941 565 K CA -1.163 55.020 56.287 -0.173 0.000 0.808 565 K CB 1.963 34.324 32.500 -0.232 0.000 1.265 565 K HN 0.023 nan 8.250 nan 0.000 0.432 566 I N 2.482 122.927 120.570 -0.207 0.000 2.396 566 I HA 0.242 4.413 4.170 0.003 0.000 0.292 566 I C -0.623 175.447 176.117 -0.077 0.000 0.999 566 I CA -0.433 60.828 61.300 -0.064 0.000 1.310 566 I CB 0.375 38.292 38.000 -0.139 0.000 1.404 566 I HN 0.497 nan 8.210 nan 0.000 0.496 567 Y N 4.375 124.772 120.300 0.161 0.000 2.364 567 Y HA 0.466 5.017 4.550 0.003 0.000 0.340 567 Y C 0.176 176.226 175.900 0.251 0.000 0.975 567 Y CA -0.961 57.272 58.100 0.221 0.000 1.089 567 Y CB 2.023 40.592 38.460 0.182 0.000 1.192 567 Y HN 0.343 nan 8.280 nan 0.000 0.454 568 V N 2.200 122.365 119.914 0.418 0.000 2.513 568 V HA 0.791 4.913 4.120 0.003 0.000 0.299 568 V C -1.113 175.121 176.094 0.234 0.000 1.035 568 V CA -1.020 61.455 62.300 0.290 0.000 0.889 568 V CB 1.627 33.574 31.823 0.207 0.000 0.988 568 V HN 0.555 nan 8.190 nan 0.000 0.440 569 L N 5.453 126.792 121.223 0.193 0.000 2.376 569 L HA 0.933 5.275 4.340 0.003 0.000 0.275 569 L C 0.834 177.776 176.870 0.121 0.000 0.987 569 L CA 1.013 55.954 54.840 0.168 0.000 0.828 569 L CB 1.223 43.406 42.059 0.207 0.000 1.249 569 L HN 1.383 nan 8.230 nan 0.000 0.409 570 G N 2.241 111.084 108.800 0.073 0.000 2.575 570 G HA2 0.299 4.261 3.960 0.003 0.000 0.267 570 G HA3 0.299 4.261 3.960 0.003 0.000 0.267 570 G C 0.275 175.219 174.900 0.074 0.000 1.264 570 G CA -0.047 45.089 45.100 0.060 0.000 0.935 570 G HN 1.776 nan 8.290 nan 0.000 0.568 571 G N -2.896 105.980 108.800 0.127 0.000 2.434 571 G HA2 0.491 4.452 3.960 0.003 0.000 0.671 571 G HA3 0.491 4.452 3.960 0.003 0.000 0.671 571 G C -0.901 174.088 174.900 0.149 0.000 1.280 571 G CA 0.309 45.489 45.100 0.134 0.000 0.975 571 G HN 2.327 nan 8.290 nan 0.000 0.510 572 Y N 1.352 121.606 120.300 -0.076 0.000 2.425 572 Y HA 0.582 5.134 4.550 0.003 0.000 0.344 572 Y C 0.589 176.410 175.900 -0.131 0.000 0.969 572 Y CA -0.441 57.517 58.100 -0.238 0.000 1.052 572 Y CB 1.977 40.221 38.460 -0.361 0.000 1.215 572 Y HN 0.672 nan 8.280 nan 0.000 0.451 573 D N 2.085 122.108 120.400 -0.628 0.000 2.402 573 D HA 0.228 4.870 4.640 0.003 0.000 0.216 573 D C 1.355 177.322 176.300 -0.555 0.000 1.128 573 D CA 0.454 54.217 54.000 -0.395 0.000 0.833 573 D CB 0.179 40.886 40.800 -0.156 0.000 0.971 573 D HN 0.958 nan 8.370 nan 0.000 0.503 574 G N -0.059 108.002 108.800 -1.232 0.000 2.175 574 G HA2 -0.335 3.627 3.960 0.003 0.000 0.244 574 G HA3 -0.335 3.627 3.960 0.003 0.000 0.244 574 G C 0.658 175.288 174.900 -0.448 0.000 0.982 574 G CA 0.566 45.232 45.100 -0.723 0.000 0.641 574 G HN 0.577 nan 8.290 nan 0.000 0.527 575 H N -1.184 117.482 119.070 -0.674 0.000 2.276 575 H HA 0.240 4.797 4.556 0.003 0.000 0.199 575 H C 0.053 175.296 175.328 -0.140 0.000 0.867 575 H CA 1.178 57.071 56.048 -0.258 0.000 0.948 575 H CB 1.299 30.959 29.762 -0.169 0.000 1.251 575 H HN 0.299 nan 8.280 nan 0.000 0.388 576 T N 0.751 115.143 114.554 -0.270 0.000 2.906 576 T HA 0.321 4.673 4.350 0.003 0.000 0.295 576 T C -1.240 173.418 174.700 -0.070 0.000 1.061 576 T CA -0.555 61.493 62.100 -0.087 0.000 1.000 576 T CB 1.650 70.494 68.868 -0.040 0.000 1.103 576 T HN 0.052 nan 8.240 nan 0.000 0.486 577 F N 2.444 122.532 119.950 0.229 0.000 2.444 577 F HA 0.362 4.891 4.527 0.003 0.000 0.360 577 F C 0.595 176.400 175.800 0.008 0.000 1.106 577 F CA -0.756 57.368 58.000 0.207 0.000 1.170 577 F CB 0.036 39.191 39.000 0.258 0.000 1.113 577 F HN 0.178 nan 8.300 nan 0.000 0.521 578 L N 4.113 125.397 121.223 0.100 0.000 2.397 578 L HA 0.140 4.482 4.340 0.003 0.000 0.271 578 L C 0.842 177.680 176.870 -0.054 0.000 1.148 578 L CA -0.286 54.531 54.840 -0.039 0.000 0.825 578 L CB 0.727 42.718 42.059 -0.113 0.000 1.117 578 L HN 0.593 nan 8.230 nan 0.000 0.456 579 D N -0.842 119.491 120.400 -0.110 0.000 2.369 579 D HA -0.038 4.603 4.640 0.003 0.000 0.211 579 D C 0.891 177.127 176.300 -0.106 0.000 1.077 579 D CA -0.153 53.773 54.000 -0.124 0.000 0.842 579 D CB 0.228 40.932 40.800 -0.159 0.000 0.947 579 D HN 0.293 nan 8.370 nan 0.000 0.509 580 S N 0.305 115.918 115.700 -0.145 0.000 2.537 580 S HA 0.251 4.723 4.470 0.003 0.000 0.286 580 S C -0.175 174.414 174.600 -0.019 0.000 1.299 580 S CA -0.563 57.562 58.200 -0.124 0.000 1.067 580 S CB 0.428 63.402 63.200 -0.376 0.000 0.864 580 S HN 0.045 nan 8.310 nan 0.000 0.494 581 V N 6.204 126.152 119.914 0.056 0.000 2.384 581 V HA 0.454 4.576 4.120 0.003 0.000 0.287 581 V C 0.013 176.216 176.094 0.182 0.000 1.020 581 V CA -0.615 61.765 62.300 0.133 0.000 0.850 581 V CB 1.316 33.214 31.823 0.125 0.000 0.987 581 V HN 0.917 nan 8.190 nan 0.000 0.436 582 E N 2.568 122.913 120.200 0.241 0.000 2.221 582 E HA 0.564 4.916 4.350 0.003 0.000 0.268 582 E C -0.958 175.843 176.600 0.336 0.000 0.933 582 E CA -0.575 56.016 56.400 0.318 0.000 0.809 582 E CB 2.409 32.340 29.700 0.385 0.000 1.190 582 E HN 0.767 nan 8.360 nan 0.000 0.406 583 C N 2.900 122.309 119.300 0.181 0.000 2.379 583 C HA 0.529 4.991 4.460 0.003 0.000 0.323 583 C C -1.038 173.803 174.990 -0.248 0.000 1.262 583 C CA -0.605 58.271 59.018 -0.237 0.000 1.581 583 C CB -0.499 27.004 27.740 -0.395 0.000 2.221 583 C HN 0.878 nan 8.230 nan 0.000 0.497 584 Y N 4.313 124.141 120.300 -0.787 0.000 2.331 584 Y HA 0.478 5.030 4.550 0.003 0.000 0.338 584 Y C -0.147 175.346 175.900 -0.678 0.000 0.992 584 Y CA 0.042 57.432 58.100 -1.183 0.000 1.121 584 Y CB 0.730 37.991 38.460 -1.999 0.000 1.184 584 Y HN 0.828 nan 8.280 nan 0.000 0.469 585 D N 8.847 128.591 120.400 -1.094 0.000 2.373 585 D HA 0.253 4.895 4.640 0.003 0.000 0.227 585 D C -1.919 173.731 176.300 -1.083 0.000 1.091 585 D CA -2.683 50.825 54.000 -0.819 0.000 0.840 585 D CB 1.912 42.425 40.800 -0.477 0.000 1.060 585 D HN 0.343 nan 8.370 nan 0.000 0.502 586 P HA -0.068 nan 4.420 nan 0.000 0.221 586 P C 0.583 177.775 177.300 -0.180 0.000 1.150 586 P CA 0.568 63.446 63.100 -0.369 0.000 0.800 586 P CB 0.648 32.333 31.700 -0.025 0.000 0.787 587 D N 0.437 120.735 120.400 -0.171 0.000 2.117 587 D HA -0.108 4.534 4.640 0.003 0.000 0.197 587 D C 1.960 178.195 176.300 -0.108 0.000 0.987 587 D CA 1.957 55.898 54.000 -0.098 0.000 0.829 587 D CB -0.398 40.350 40.800 -0.087 0.000 0.961 587 D HN 0.317 nan 8.370 nan 0.000 0.460 588 S N -0.545 115.048 115.700 -0.179 0.000 2.524 588 S HA 0.029 4.501 4.470 0.003 0.000 0.215 588 S C 0.403 174.923 174.600 -0.133 0.000 0.986 588 S CA 0.272 58.391 58.200 -0.136 0.000 0.911 588 S CB 0.583 63.702 63.200 -0.134 0.000 0.805 588 S HN -0.002 nan 8.310 nan 0.000 0.501 589 D N 1.927 122.191 120.400 -0.226 0.000 2.697 589 D HA -0.150 4.492 4.640 0.003 0.000 0.235 589 D C -0.172 176.117 176.300 -0.019 0.000 1.167 589 D CA 1.373 55.322 54.000 -0.085 0.000 0.656 589 D CB -1.534 39.340 40.800 0.124 0.000 1.025 589 D HN 0.741 nan 8.370 nan 0.000 0.419 590 T N -2.433 111.967 114.554 -0.257 0.000 2.900 590 T HA 0.666 5.017 4.350 0.003 0.000 0.295 590 T C -0.405 174.204 174.700 -0.150 0.000 1.044 590 T CA -0.954 61.105 62.100 -0.068 0.000 0.995 590 T CB 0.984 69.820 68.868 -0.054 0.000 1.072 590 T HN 0.196 nan 8.240 nan 0.000 0.473 591 W N 1.348 122.728 121.300 0.133 0.000 2.520 591 W HA 0.670 5.332 4.660 0.003 0.000 0.323 591 W C 0.002 176.556 176.519 0.057 0.000 1.062 591 W CA -0.362 57.061 57.345 0.129 0.000 1.215 591 W CB 2.164 31.714 29.460 0.150 0.000 1.340 591 W HN 0.714 nan 8.180 nan 0.000 0.516 592 S N 1.983 117.838 115.700 0.259 0.000 2.548 592 S HA 0.301 4.772 4.470 0.003 0.000 0.286 592 S C -0.773 173.942 174.600 0.191 0.000 1.098 592 S CA -1.026 57.276 58.200 0.169 0.000 0.930 592 S CB 1.676 64.922 63.200 0.078 0.000 1.070 592 S HN 0.297 nan 8.310 nan 0.000 0.480 593 E N 1.965 122.266 120.200 0.168 0.000 2.324 593 E HA 0.109 4.461 4.350 0.003 0.000 0.271 593 E C 0.877 177.561 176.600 0.140 0.000 1.028 593 E CA -0.015 56.484 56.400 0.165 0.000 0.890 593 E CB 1.061 30.852 29.700 0.151 0.000 1.004 593 E HN 0.517 nan 8.360 nan 0.000 0.431 594 V N 0.241 120.244 119.914 0.148 0.000 3.307 594 V HA 0.244 4.366 4.120 0.003 0.000 0.244 594 V C 0.867 177.041 176.094 0.133 0.000 1.196 594 V CA 0.610 63.006 62.300 0.159 0.000 1.132 594 V CB 1.071 33.033 31.823 0.232 0.000 0.875 594 V HN 0.560 nan 8.190 nan 0.000 0.468 595 T N 0.056 114.656 114.554 0.076 0.000 2.677 595 T HA 0.536 4.888 4.350 0.003 0.000 0.305 595 T C -1.838 172.901 174.700 0.066 0.000 1.569 595 T CA -0.756 61.377 62.100 0.055 0.000 0.984 595 T CB 1.945 70.733 68.868 -0.135 0.000 1.629 595 T HN 0.523 nan 8.240 nan 0.000 0.494 596 R N 1.165 121.719 120.500 0.091 0.000 2.686 596 R HA 0.598 4.940 4.340 0.003 0.000 0.286 596 R C -0.110 176.108 176.300 -0.137 0.000 0.969 596 R CA -0.985 55.109 56.100 -0.010 0.000 0.898 596 R CB 1.842 32.114 30.300 -0.047 0.000 1.183 596 R HN 0.544 nan 8.270 nan 0.000 0.456 597 M N 1.196 120.621 119.600 -0.292 0.000 2.232 597 M HA 0.000 4.482 4.480 0.003 0.000 0.321 597 M C 1.634 177.541 176.300 -0.655 0.000 1.101 597 M CA 0.433 55.289 55.300 -0.739 0.000 1.181 597 M CB 0.620 32.951 32.600 -0.448 0.000 1.432 597 M HN 0.810 nan 8.290 nan 0.000 0.457 598 T N -2.481 111.587 114.554 -0.810 0.000 2.962 598 T HA -0.017 4.335 4.350 0.003 0.000 0.270 598 T C 0.540 175.018 174.700 -0.370 0.000 1.088 598 T CA 0.840 62.623 62.100 -0.528 0.000 1.127 598 T CB -0.322 68.239 68.868 -0.511 0.000 0.883 598 T HN 0.760 nan 8.240 nan 0.000 0.493 599 S N -0.923 114.564 115.700 -0.355 0.000 2.547 599 S HA 0.637 5.109 4.470 0.003 0.000 0.270 599 S C -0.098 174.330 174.600 -0.287 0.000 1.150 599 S CA -0.800 57.217 58.200 -0.307 0.000 0.850 599 S CB 1.152 64.183 63.200 -0.282 0.000 1.118 599 S HN 0.527 nan 8.310 nan 0.000 0.461 600 G N 1.106 109.697 108.800 -0.349 0.000 2.441 600 G HA2 0.524 4.486 3.960 0.003 0.000 0.243 600 G HA3 0.524 4.486 3.960 0.003 0.000 0.243 600 G C -0.089 174.692 174.900 -0.198 0.000 1.281 600 G CA -0.544 44.411 45.100 -0.240 0.000 0.854 600 G HN 1.095 nan 8.290 nan 0.000 0.560 601 R N -0.451 120.087 120.500 0.063 0.000 2.753 601 R HA 0.587 4.929 4.340 0.003 0.000 0.272 601 R C -0.920 175.562 176.300 0.304 0.000 1.034 601 R CA -0.754 55.457 56.100 0.185 0.000 0.869 601 R CB 0.627 30.978 30.300 0.086 0.000 1.264 601 R HN 0.770 nan 8.270 nan 0.000 0.481 602 S N -0.670 115.273 115.700 0.404 0.000 2.677 602 S HA 0.719 5.191 4.470 0.003 0.000 0.304 602 S C 0.708 175.452 174.600 0.239 0.000 1.108 602 S CA -0.233 58.165 58.200 0.330 0.000 0.944 602 S CB 1.694 65.134 63.200 0.400 0.000 1.127 602 S HN 1.768 nan 8.310 nan 0.000 0.511 603 G N -0.088 108.815 108.800 0.173 0.000 2.221 603 G HA2 -0.180 3.781 3.960 0.003 0.000 0.265 603 G HA3 -0.180 3.781 3.960 0.003 0.000 0.265 603 G C 0.127 175.100 174.900 0.121 0.000 1.041 603 G CA 0.116 45.293 45.100 0.128 0.000 0.807 603 G HN 1.917 nan 8.290 nan 0.000 0.502 604 V N -1.705 118.289 119.914 0.134 0.000 3.003 604 V HA 0.873 4.995 4.120 0.003 0.000 0.305 604 V C 1.021 177.198 176.094 0.138 0.000 1.078 604 V CA -0.124 62.255 62.300 0.132 0.000 1.083 604 V CB 1.693 33.606 31.823 0.150 0.000 1.039 604 V HN 1.259 nan 8.190 nan 0.000 0.481 605 G N 1.518 110.404 108.800 0.144 0.000 2.356 605 G HA2 0.599 4.561 3.960 0.003 0.000 0.322 605 G HA3 0.599 4.561 3.960 0.003 0.000 0.322 605 G C -1.001 174.012 174.900 0.189 0.000 1.125 605 G CA -0.549 44.647 45.100 0.161 0.000 0.885 605 G HN 0.996 nan 8.290 nan 0.000 0.467 606 V N 0.735 120.763 119.914 0.191 0.000 2.709 606 V HA 0.899 5.021 4.120 0.003 0.000 0.308 606 V C 0.149 176.359 176.094 0.194 0.000 1.062 606 V CA -0.321 62.100 62.300 0.202 0.000 0.901 606 V CB 1.321 33.261 31.823 0.196 0.000 1.003 606 V HN 1.329 nan 8.190 nan 0.000 0.425 607 A N 3.376 126.317 122.820 0.202 0.000 2.599 607 A HA 0.918 5.240 4.320 0.003 0.000 0.290 607 A C -1.709 175.989 177.584 0.190 0.000 1.101 607 A CA -0.566 51.576 52.037 0.174 0.000 0.674 607 A CB 1.923 21.014 19.000 0.151 0.000 1.277 607 A HN 0.718 nan 8.150 nan 0.000 0.419 608 V N 0.437 120.443 119.914 0.153 0.000 2.495 608 V HA 0.870 4.991 4.120 0.003 0.000 0.298 608 V C 0.229 176.405 176.094 0.136 0.000 1.031 608 V CA 0.089 62.480 62.300 0.152 0.000 0.871 608 V CB 1.413 33.299 31.823 0.106 0.000 0.988 608 V HN 1.250 nan 8.190 nan 0.000 0.432 609 T N 3.838 118.505 114.554 0.188 0.000 2.711 609 T HA 0.480 4.832 4.350 0.003 0.000 0.302 609 T C -0.544 174.267 174.700 0.185 0.000 1.373 609 T CA -0.754 61.417 62.100 0.118 0.000 1.000 609 T CB 1.516 70.373 68.868 -0.019 0.000 1.483 609 T HN 0.817 nan 8.240 nan 0.000 0.499 610 M N 1.385 121.050 119.600 0.108 0.000 2.246 610 M HA 0.379 4.861 4.480 0.003 0.000 0.327 610 M C 0.175 176.575 176.300 0.166 0.000 1.090 610 M CA 0.166 55.523 55.300 0.096 0.000 1.087 610 M CB -0.261 32.366 32.600 0.045 0.000 1.587 610 M HN 0.489 nan 8.290 nan 0.000 0.444 611 E N 3.035 123.292 120.200 0.095 0.000 2.437 611 E HA 0.088 4.440 4.350 0.003 0.000 0.263 611 E C -2.052 174.615 176.600 0.112 0.000 1.030 611 E CA -1.054 55.395 56.400 0.081 0.000 0.934 611 E CB -0.098 29.601 29.700 -0.001 0.000 0.943 611 E HN 0.533 nan 8.360 nan 0.000 0.444 612 P HA 0.098 nan 4.420 nan 0.000 0.333 612 P C -0.124 177.204 177.300 0.047 0.000 1.315 612 P CA -0.229 62.938 63.100 0.113 0.000 0.746 612 P CB 0.596 32.417 31.700 0.201 0.000 1.575 613 C N -3.212 116.108 119.300 0.033 0.000 3.095 613 C HA 0.387 4.849 4.460 0.003 0.000 0.472 613 C C 1.799 176.801 174.990 0.020 0.000 1.348 613 C CA 0.612 59.638 59.018 0.015 0.000 2.206 613 C CB -0.435 27.303 27.740 -0.003 0.000 3.088 613 C HN 0.657 nan 8.230 nan 0.000 0.599 614 R N 0.891 121.411 120.500 0.033 0.000 2.688 614 R HA 0.617 4.959 4.340 0.003 0.000 0.396 614 R C 0.239 176.571 176.300 0.052 0.000 1.081 614 R CA 0.642 56.763 56.100 0.034 0.000 1.093 614 R CB -1.038 29.277 30.300 0.025 0.000 1.338 614 R HN 0.537 nan 8.270 nan 0.000 0.613 615 K N 0.147 120.583 120.400 0.060 0.000 2.462 615 K HA 0.586 4.908 4.320 0.003 0.000 0.257 615 K C -0.009 176.619 176.600 0.048 0.000 1.062 615 K CA 0.134 56.462 56.287 0.068 0.000 0.923 615 K CB 0.113 32.653 32.500 0.068 0.000 1.210 615 K HN 0.454 nan 8.250 nan 0.000 0.502 616 Q N 0.075 119.902 119.800 0.046 0.000 2.330 616 Q HA 0.388 4.730 4.340 0.003 0.000 0.269 616 Q C -0.636 175.384 176.000 0.033 0.000 1.022 616 Q CA -0.657 55.166 55.803 0.033 0.000 0.796 616 Q CB 1.526 30.280 28.738 0.028 0.000 1.271 616 Q HN 0.672 nan 8.270 nan 0.000 0.450 617 I N 2.417 123.004 120.570 0.029 0.000 2.588 617 I HA -0.004 4.168 4.170 0.003 0.000 0.283 617 I C -0.201 175.940 176.117 0.040 0.000 1.119 617 I CA 0.131 61.454 61.300 0.038 0.000 1.419 617 I CB 0.572 38.590 38.000 0.029 0.000 1.394 617 I HN 0.435 nan 8.210 nan 0.000 0.562 618 D N 7.040 127.479 120.400 0.065 0.000 2.312 618 D HA 0.181 4.823 4.640 0.003 0.000 0.252 618 D C 0.391 176.717 176.300 0.044 0.000 1.150 618 D CA 0.118 54.142 54.000 0.041 0.000 0.870 618 D CB 1.335 42.165 40.800 0.050 0.000 1.153 618 D HN 0.699 nan 8.370 nan 0.000 0.457 619 Q N 0.000 119.807 119.800 0.012 0.000 2.315 619 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 619 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 619 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 619 Q HN 0.000 nan 8.270 nan 0.000 0.481