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 3lgb_1_B DATA FIRST_RESID 317 DATA SEQUENCE DEINAQSVWS EEISSNYPLC IKNLXEGLKK NHHLRYYGRQ QLSLFLKGIG DATA SEQUENCE LSADEALKFW SEAFTXXXNX TXEKFNKEYR YSFRHNYGLE GNRINYKPWD DATA SEQUENCE CHTILSKPRP GRGDYHGCPF RDWSHERLSA ELRSXKLTQA QIISVLDSCQ DATA SEQUENCE KGEYTIACTK VFEXTHNSAS ADLEIGEQTH IAHPNLYFER SRQLQK 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 317 D HA 0.000 nan 4.640 nan 0.000 0.175 317 D C 0.000 176.305 176.300 0.008 0.000 2.045 317 D CA 0.000 54.002 54.000 0.003 0.000 0.868 317 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 318 E N 1.421 121.630 120.200 0.014 0.000 2.072 318 E HA -0.077 4.272 4.350 -0.001 0.000 0.191 318 E C 0.448 177.064 176.600 0.027 0.000 0.985 318 E CA 0.736 57.150 56.400 0.023 0.000 0.801 318 E CB 0.341 30.060 29.700 0.031 0.000 0.750 318 E HN 0.307 nan 8.360 nan 0.000 0.452 319 I N 3.012 123.593 120.570 0.018 0.000 2.301 319 I HA 0.137 4.306 4.170 -0.001 0.000 0.292 319 I C -0.286 175.813 176.117 -0.029 0.000 1.046 319 I CA -0.071 61.227 61.300 -0.003 0.000 1.282 319 I CB -0.082 37.904 38.000 -0.022 0.000 1.409 319 I HN 0.195 nan 8.210 nan 0.000 0.484 320 N N 4.051 122.735 118.700 -0.027 0.000 2.972 320 N HA 0.510 5.250 4.740 -0.001 0.000 0.262 320 N C 0.401 175.902 175.510 -0.015 0.000 1.478 320 N CA -0.534 52.502 53.050 -0.023 0.000 0.841 320 N CB 0.771 39.260 38.487 0.004 0.000 1.512 320 N HN 0.256 nan 8.380 nan 0.000 0.548 321 A N -0.756 122.078 122.820 0.023 0.000 2.024 321 A HA -0.183 4.137 4.320 -0.001 0.000 0.220 321 A C 1.690 179.416 177.584 0.236 0.000 1.164 321 A CA 1.554 53.663 52.037 0.120 0.000 0.643 321 A CB -0.793 18.276 19.000 0.114 0.000 0.806 321 A HN 0.713 nan 8.150 nan 0.000 0.451 322 Q N -0.704 119.196 119.800 0.168 0.000 2.200 322 Q HA -0.061 4.279 4.340 -0.001 0.000 0.197 322 Q C 2.438 178.568 176.000 0.216 0.000 0.953 322 Q CA 1.255 57.189 55.803 0.218 0.000 0.851 322 Q CB -0.186 28.624 28.738 0.120 0.000 0.938 322 Q HN 0.792 nan 8.270 nan 0.000 0.488 323 S N 1.004 116.775 115.700 0.118 0.000 2.442 323 S HA -0.112 4.357 4.470 -0.001 0.000 0.236 323 S C 2.125 176.776 174.600 0.084 0.000 1.007 323 S CA 1.174 59.430 58.200 0.094 0.000 0.965 323 S CB -0.763 62.472 63.200 0.058 0.000 0.773 323 S HN 0.314 nan 8.310 nan 0.000 0.504 324 V N -3.056 116.873 119.914 0.025 0.000 2.913 324 V HA 0.094 4.213 4.120 -0.001 0.000 0.260 324 V C 1.829 177.890 176.094 -0.055 0.000 1.098 324 V CA 0.851 63.116 62.300 -0.057 0.000 1.121 324 V CB -1.501 30.133 31.823 -0.315 0.000 0.714 324 V HN 0.659 nan 8.190 nan 0.000 0.487 325 W N 1.531 122.913 121.300 0.136 0.000 3.197 325 W HA 0.330 4.989 4.660 -0.002 0.000 0.274 325 W C 1.539 178.099 176.519 0.068 0.000 1.297 325 W CA 0.306 57.725 57.345 0.124 0.000 1.662 325 W CB 0.085 29.602 29.460 0.095 0.000 1.106 325 W HN 0.363 nan 8.180 nan 0.000 0.663 326 S N 0.085 115.918 115.700 0.222 0.000 2.601 326 S HA 0.143 4.612 4.470 -0.001 0.000 0.271 326 S C 0.903 175.536 174.600 0.056 0.000 1.305 326 S CA -0.493 57.783 58.200 0.128 0.000 1.022 326 S CB 1.660 64.915 63.200 0.091 0.000 0.940 326 S HN 0.288 nan 8.310 nan 0.000 0.525 327 E N 1.011 121.236 120.200 0.041 0.000 2.118 327 E HA -0.228 4.121 4.350 -0.001 0.000 0.195 327 E C 1.840 178.420 176.600 -0.033 0.000 0.992 327 E CA 1.484 57.884 56.400 0.001 0.000 0.804 327 E CB -0.151 29.555 29.700 0.009 0.000 0.741 327 E HN 0.928 nan 8.360 nan 0.000 0.458 328 E N 0.376 120.567 120.200 -0.015 0.000 2.085 328 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 328 E C 1.854 178.430 176.600 -0.040 0.000 0.994 328 E CA 1.136 57.523 56.400 -0.023 0.000 0.801 328 E CB 0.159 29.858 29.700 -0.003 0.000 0.743 328 E HN 0.149 nan 8.360 nan 0.000 0.453 329 I N 0.300 120.847 120.570 -0.038 0.000 2.429 329 I HA -0.097 4.072 4.170 -0.001 0.000 0.247 329 I C 2.338 178.283 176.117 -0.286 0.000 1.099 329 I CA 0.774 62.056 61.300 -0.029 0.000 1.422 329 I CB -1.200 36.837 38.000 0.062 0.000 1.112 329 I HN 0.036 nan 8.210 nan 0.000 0.430 330 S N 1.536 116.953 115.700 -0.471 0.000 2.419 330 S HA -0.137 4.332 4.470 -0.001 0.000 0.233 330 S C 2.060 176.374 174.600 -0.477 0.000 1.016 330 S CA 1.482 59.145 58.200 -0.896 0.000 0.974 330 S CB -0.412 62.600 63.200 -0.313 0.000 0.786 330 S HN 0.627 nan 8.310 nan 0.000 0.492 331 S N 2.104 117.681 115.700 -0.204 0.000 2.469 331 S HA -0.073 4.396 4.470 -0.001 0.000 0.238 331 S C 1.047 175.647 174.600 -0.001 0.000 0.998 331 S CA 1.082 59.234 58.200 -0.080 0.000 0.957 331 S CB -0.576 62.580 63.200 -0.073 0.000 0.764 331 S HN 0.611 nan 8.310 nan 0.000 0.514 332 N N -0.269 118.427 118.700 -0.007 0.000 2.336 332 N HA 0.176 4.916 4.740 -0.001 0.000 0.189 332 N C -0.749 175.107 175.510 0.577 0.000 1.113 332 N CA -0.013 53.143 53.050 0.176 0.000 0.858 332 N CB 0.048 38.420 38.487 -0.192 0.000 0.970 332 N HN 0.324 nan 8.380 nan 0.000 0.471 333 Y N 1.702 122.245 120.300 0.406 0.000 2.304 333 Y HA 0.265 4.815 4.550 -0.000 0.000 0.327 333 Y C -1.774 174.143 175.900 0.029 0.000 1.209 333 Y CA -3.530 54.730 58.100 0.267 0.000 1.299 333 Y CB -0.136 38.363 38.460 0.065 0.000 1.249 333 Y HN -0.013 nan 8.280 nan 0.000 0.519 334 P HA 0.017 nan 4.420 nan 0.000 0.277 334 P C 0.837 177.972 177.300 -0.275 0.000 1.271 334 P CA -0.402 62.279 63.100 -0.699 0.000 0.795 334 P CB 1.259 32.399 31.700 -0.932 0.000 1.101 335 L N 1.796 122.885 121.223 -0.224 0.000 2.083 335 L HA -0.157 4.182 4.340 -0.001 0.000 0.209 335 L C 2.585 179.276 176.870 -0.298 0.000 1.083 335 L CA 1.916 56.608 54.840 -0.248 0.000 0.752 335 L CB -1.587 40.196 42.059 -0.460 0.000 0.899 335 L HN 0.565 nan 8.230 nan 0.000 0.433 336 C N -1.631 117.491 119.300 -0.298 0.000 2.413 336 C HA -0.141 4.319 4.460 -0.001 0.000 0.276 336 C C 2.587 177.440 174.990 -0.228 0.000 1.236 336 C CA 0.228 59.095 59.018 -0.251 0.000 1.735 336 C CB -1.600 26.025 27.740 -0.190 0.000 2.031 336 C HN 0.490 nan 8.230 nan 0.000 0.474 337 I N 2.052 122.404 120.570 -0.363 0.000 2.252 337 I HA -0.110 4.059 4.170 -0.001 0.000 0.245 337 I C 2.687 178.640 176.117 -0.273 0.000 1.102 337 I CA 1.495 62.485 61.300 -0.517 0.000 1.385 337 I CB -1.310 36.038 38.000 -1.087 0.000 1.064 337 I HN 0.496 nan 8.210 nan 0.000 0.414 338 K N 0.595 120.940 120.400 -0.091 0.000 2.063 338 K HA -0.236 4.083 4.320 -0.001 0.000 0.208 338 K C 1.922 178.578 176.600 0.092 0.000 1.048 338 K CA 1.716 58.049 56.287 0.077 0.000 0.928 338 K CB -0.267 32.306 32.500 0.120 0.000 0.713 338 K HN 0.213 nan 8.250 nan 0.000 0.442 339 N N 0.875 119.626 118.700 0.086 0.000 2.120 339 N HA -0.080 4.659 4.740 -0.001 0.000 0.188 339 N C 0.630 176.255 175.510 0.192 0.000 1.024 339 N CA 0.765 53.958 53.050 0.239 0.000 0.852 339 N CB -0.066 38.574 38.487 0.257 0.000 1.003 339 N HN -0.005 nan 8.380 nan 0.000 0.424 343 G N 1.567 110.103 108.800 -0.440 0.000 2.418 343 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.217 343 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.217 343 G C 1.424 176.057 174.900 -0.444 0.000 1.158 343 G CA 1.229 45.654 45.100 -1.125 0.000 0.771 343 G HN 0.229 nan 8.290 nan 0.000 0.545 344 L N 0.755 121.901 121.223 -0.128 0.000 2.056 344 L HA 0.111 4.450 4.340 -0.001 0.000 0.207 344 L C 2.621 179.545 176.870 0.089 0.000 1.078 344 L CA 2.432 57.338 54.840 0.111 0.000 0.749 344 L CB -0.474 41.746 42.059 0.269 0.000 0.901 344 L HN 0.269 nan 8.230 nan 0.000 0.433 345 K N -0.471 119.991 120.400 0.104 0.000 2.097 345 K HA -0.232 4.087 4.320 -0.001 0.000 0.205 345 K C 2.310 178.782 176.600 -0.213 0.000 1.050 345 K CA 1.527 57.778 56.287 -0.059 0.000 0.938 345 K CB -0.123 32.363 32.500 -0.023 0.000 0.718 345 K HN 0.333 nan 8.250 nan 0.000 0.442 346 K N 0.130 120.411 120.400 -0.199 0.000 2.031 346 K HA -0.071 4.248 4.320 -0.001 0.000 0.205 346 K C 1.281 177.628 176.600 -0.422 0.000 1.049 346 K CA 1.412 57.556 56.287 -0.239 0.000 0.939 346 K CB 0.093 32.522 32.500 -0.119 0.000 0.717 346 K HN 0.190 nan 8.250 nan 0.000 0.438 347 N N 0.095 118.596 118.700 -0.332 0.000 2.299 347 N HA -0.013 4.726 4.740 -0.001 0.000 0.187 347 N C -0.668 174.738 175.510 -0.173 0.000 1.099 347 N CA 0.405 53.328 53.050 -0.212 0.000 0.867 347 N CB 0.252 38.746 38.487 0.012 0.000 0.974 347 N HN 0.314 nan 8.380 nan 0.000 0.477 348 H N -0.810 118.327 119.070 0.111 0.000 2.862 348 H HA -0.177 4.378 4.556 -0.001 0.000 0.290 348 H C -0.099 175.380 175.328 0.252 0.000 1.211 348 H CA 1.328 57.472 56.048 0.161 0.000 1.140 348 H CB -1.834 27.979 29.762 0.085 0.000 1.341 348 H HN 0.426 nan 8.280 nan 0.000 0.392 349 H N -0.864 118.300 119.070 0.157 0.000 2.984 349 H HA 0.520 5.075 4.556 -0.001 0.000 0.298 349 H C -1.550 173.902 175.328 0.207 0.000 1.378 349 H CA -0.711 55.338 56.048 0.002 0.000 1.241 349 H CB 1.049 30.688 29.762 -0.206 0.000 1.894 349 H HN 0.075 nan 8.280 nan 0.000 0.511 350 L N 3.054 124.058 121.223 -0.364 0.000 2.422 350 L HA 0.510 4.849 4.340 -0.001 0.000 0.264 350 L C 0.337 176.978 176.870 -0.383 0.000 0.984 350 L CA -0.828 53.952 54.840 -0.099 0.000 0.819 350 L CB 2.515 44.716 42.059 0.238 0.000 1.330 350 L HN 0.509 nan 8.230 nan 0.000 0.410 351 R N 0.148 120.663 120.500 0.024 0.000 2.738 351 R HA 0.045 4.384 4.340 -0.001 0.000 0.275 351 R C 0.636 176.996 176.300 0.100 0.000 1.121 351 R CA -0.146 56.042 56.100 0.146 0.000 1.207 351 R CB 0.444 30.900 30.300 0.260 0.000 1.141 351 R HN 0.503 nan 8.270 nan 0.000 0.571 352 Y N 1.015 121.290 120.300 -0.043 0.000 2.014 352 Y HA -0.376 4.174 4.550 -0.001 0.000 0.272 352 Y C 1.766 177.558 175.900 -0.179 0.000 1.164 352 Y CA 1.955 59.939 58.100 -0.193 0.000 1.114 352 Y CB -0.420 37.804 38.460 -0.393 0.000 0.961 352 Y HN 0.549 nan 8.280 nan 0.000 0.489 353 Y N -0.372 119.882 120.300 -0.076 0.000 2.224 353 Y HA -0.082 4.467 4.550 -0.001 0.000 0.289 353 Y C 2.713 178.572 175.900 -0.068 0.000 1.146 353 Y CA 1.246 59.235 58.100 -0.186 0.000 1.182 353 Y CB -1.159 36.973 38.460 -0.546 0.000 0.983 353 Y HN 0.228 nan 8.280 nan 0.000 0.524 354 G N -0.281 108.644 108.800 0.208 0.000 2.402 354 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.216 354 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.216 354 G C 1.801 176.786 174.900 0.141 0.000 1.162 354 G CA 0.589 45.844 45.100 0.258 0.000 0.777 354 G HN 0.264 nan 8.290 nan 0.000 0.539 355 R N -0.317 120.209 120.500 0.044 0.000 2.081 355 R HA -0.064 4.275 4.340 -0.001 0.000 0.235 355 R C 2.802 179.037 176.300 -0.109 0.000 1.131 355 R CA 1.301 57.405 56.100 0.006 0.000 0.960 355 R CB -0.195 29.995 30.300 -0.182 0.000 0.856 355 R HN 0.307 nan 8.270 nan 0.000 0.436 356 Q N 0.463 120.043 119.800 -0.365 0.000 2.046 356 Q HA -0.193 4.146 4.340 -0.001 0.000 0.200 356 Q C 2.017 177.572 176.000 -0.741 0.000 0.975 356 Q CA 1.390 56.864 55.803 -0.548 0.000 0.836 356 Q CB -0.257 28.089 28.738 -0.654 0.000 0.896 356 Q HN 0.445 nan 8.270 nan 0.000 0.428 357 Q N 0.095 119.481 119.800 -0.690 0.000 2.061 357 Q HA -0.178 4.162 4.340 -0.001 0.000 0.204 357 Q C 2.048 177.899 176.000 -0.249 0.000 0.984 357 Q CA 1.190 56.642 55.803 -0.586 0.000 0.846 357 Q CB -0.054 28.649 28.738 -0.057 0.000 0.902 357 Q HN 0.240 nan 8.270 nan 0.000 0.421 358 L N 0.014 121.209 121.223 -0.048 0.000 2.072 358 L HA -0.090 4.249 4.340 -0.001 0.000 0.205 358 L C 2.399 179.347 176.870 0.131 0.000 1.079 358 L CA 2.129 57.001 54.840 0.054 0.000 0.752 358 L CB -0.880 41.284 42.059 0.175 0.000 0.906 358 L HN 0.209 nan 8.230 nan 0.000 0.436 359 S N -0.761 115.105 115.700 0.276 0.000 2.359 359 S HA -0.199 4.270 4.470 -0.001 0.000 0.224 359 S C 2.040 176.659 174.600 0.032 0.000 1.035 359 S CA 1.878 60.274 58.200 0.328 0.000 1.018 359 S CB -0.417 62.986 63.200 0.339 0.000 0.876 359 S HN 0.481 nan 8.310 nan 0.000 0.448 360 L N -0.121 121.015 121.223 -0.145 0.000 2.109 360 L HA 0.021 4.360 4.340 -0.001 0.000 0.207 360 L C 2.311 179.085 176.870 -0.161 0.000 1.086 360 L CA 1.346 56.051 54.840 -0.227 0.000 0.760 360 L CB -0.609 41.218 42.059 -0.387 0.000 0.910 360 L HN 0.393 nan 8.230 nan 0.000 0.437 361 F N 0.963 120.768 119.950 -0.242 0.000 2.102 361 F HA -0.223 4.303 4.527 -0.002 0.000 0.298 361 F C 2.155 177.788 175.800 -0.280 0.000 1.105 361 F CA 1.584 59.454 58.000 -0.217 0.000 1.239 361 F CB -0.202 38.651 39.000 -0.246 0.000 0.991 361 F HN -0.136 nan 8.300 nan 0.000 0.474 362 L N 0.370 121.409 121.223 -0.308 0.000 2.083 362 L HA -0.217 4.122 4.340 -0.001 0.000 0.209 362 L C 2.576 179.220 176.870 -0.377 0.000 1.083 362 L CA 1.727 56.287 54.840 -0.466 0.000 0.752 362 L CB -0.799 41.007 42.059 -0.422 0.000 0.899 362 L HN 0.172 nan 8.230 nan 0.000 0.433 363 K N 0.517 120.756 120.400 -0.269 0.000 2.032 363 K HA -0.162 4.157 4.320 -0.001 0.000 0.209 363 K C 2.068 178.487 176.600 -0.302 0.000 1.048 363 K CA 1.542 57.651 56.287 -0.297 0.000 0.927 363 K CB -0.367 31.761 32.500 -0.620 0.000 0.712 363 K HN 0.297 nan 8.250 nan 0.000 0.441 364 G N 1.861 110.451 108.800 -0.350 0.000 2.432 364 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.219 364 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.219 364 G C 1.467 176.144 174.900 -0.372 0.000 1.135 364 G CA 1.057 45.968 45.100 -0.315 0.000 0.767 364 G HN 0.581 nan 8.290 nan 0.000 0.550 365 I N -2.768 117.445 120.570 -0.595 0.000 3.428 365 I HA 0.410 4.579 4.170 -0.001 0.000 0.286 365 I C 1.469 177.421 176.117 -0.274 0.000 1.287 365 I CA 0.772 61.735 61.300 -0.562 0.000 1.396 365 I CB 0.119 37.428 38.000 -1.151 0.000 1.062 365 I HN 0.224 nan 8.210 nan 0.000 0.471 366 G N 1.773 110.442 108.800 -0.219 0.000 2.143 366 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.175 366 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.175 366 G C -0.245 174.610 174.900 -0.074 0.000 1.004 366 G CA -0.053 44.985 45.100 -0.102 0.000 0.671 366 G HN 0.332 nan 8.290 nan 0.000 0.512 367 L N 3.062 124.219 121.223 -0.109 0.000 2.418 367 L HA 0.620 4.959 4.340 -0.001 0.000 0.274 367 L C 1.233 178.131 176.870 0.048 0.000 1.135 367 L CA 0.299 55.093 54.840 -0.077 0.000 0.870 367 L CB 0.622 42.575 42.059 -0.177 0.000 1.154 367 L HN 0.669 nan 8.230 nan 0.000 0.462 368 S N 3.944 119.641 115.700 -0.006 0.000 2.589 368 S HA 0.368 4.837 4.470 -0.001 0.000 0.265 368 S C 1.409 175.872 174.600 -0.229 0.000 1.342 368 S CA -0.127 58.061 58.200 -0.020 0.000 1.005 368 S CB 0.926 64.102 63.200 -0.041 0.000 0.909 368 S HN 0.895 nan 8.310 nan 0.000 0.555 369 A N 1.179 123.721 122.820 -0.464 0.000 1.908 369 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 369 A C 1.851 179.216 177.584 -0.366 0.000 1.181 369 A CA 1.818 53.341 52.037 -0.857 0.000 0.627 369 A CB -1.144 17.495 19.000 -0.600 0.000 0.818 369 A HN 0.896 nan 8.150 nan 0.000 0.445 370 D N -0.388 119.901 120.400 -0.185 0.000 2.117 370 D HA -0.105 4.534 4.640 -0.001 0.000 0.198 370 D C 1.902 178.164 176.300 -0.064 0.000 0.982 370 D CA 1.123 55.072 54.000 -0.085 0.000 0.828 370 D CB -0.258 40.513 40.800 -0.048 0.000 0.967 370 D HN 0.418 nan 8.370 nan 0.000 0.464 371 E N 0.620 120.774 120.200 -0.077 0.000 2.150 371 E HA -0.053 4.296 4.350 -0.001 0.000 0.193 371 E C 2.040 178.613 176.600 -0.045 0.000 0.985 371 E CA 0.525 56.896 56.400 -0.049 0.000 0.814 371 E CB -0.112 29.557 29.700 -0.052 0.000 0.752 371 E HN 0.190 nan 8.360 nan 0.000 0.466 372 A N 1.077 123.843 122.820 -0.090 0.000 1.930 372 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 372 A C 2.344 179.982 177.584 0.090 0.000 1.175 372 A CA 0.837 52.852 52.037 -0.036 0.000 0.627 372 A CB -0.609 18.390 19.000 -0.002 0.000 0.815 372 A HN 0.168 nan 8.150 nan 0.000 0.443 373 L N -0.714 120.550 121.223 0.068 0.000 2.083 373 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 373 L C 2.574 179.493 176.870 0.082 0.000 1.083 373 L CA 1.580 56.525 54.840 0.175 0.000 0.752 373 L CB -0.364 41.808 42.059 0.189 0.000 0.899 373 L HN 0.370 nan 8.230 nan 0.000 0.433 374 K N -0.538 119.872 120.400 0.016 0.000 2.026 374 K HA -0.215 4.104 4.320 -0.001 0.000 0.208 374 K C 2.055 178.620 176.600 -0.057 0.000 1.048 374 K CA 1.641 57.906 56.287 -0.036 0.000 0.929 374 K CB -0.346 32.147 32.500 -0.012 0.000 0.713 374 K HN 0.105 nan 8.250 nan 0.000 0.439 375 F N 0.390 120.225 119.950 -0.191 0.000 2.069 375 F HA -0.246 4.280 4.527 -0.001 0.000 0.298 375 F C 1.721 177.303 175.800 -0.364 0.000 1.113 375 F CA 1.606 59.438 58.000 -0.280 0.000 1.214 375 F CB -0.393 38.330 39.000 -0.463 0.000 0.978 375 F HN 0.070 nan 8.300 nan 0.000 0.474 376 W N 0.755 121.820 121.300 -0.391 0.000 2.381 376 W HA -0.143 4.517 4.660 -0.001 0.000 0.301 376 W C 3.069 179.146 176.519 -0.736 0.000 1.205 376 W CA 1.634 58.519 57.345 -0.766 0.000 1.285 376 W CB -0.904 27.999 29.460 -0.928 0.000 1.133 376 W HN 0.167 nan 8.180 nan 0.000 0.521 377 S N 0.212 115.660 115.700 -0.419 0.000 2.382 377 S HA -0.210 4.259 4.470 -0.001 0.000 0.228 377 S C 1.459 175.846 174.600 -0.355 0.000 1.027 377 S CA 1.510 59.265 58.200 -0.741 0.000 0.991 377 S CB -0.660 61.943 63.200 -0.996 0.000 0.823 377 S HN 0.391 nan 8.310 nan 0.000 0.469 378 E N 1.720 121.747 120.200 -0.289 0.000 2.106 378 E HA 0.051 4.400 4.350 -0.001 0.000 0.192 378 E C 2.360 178.847 176.600 -0.189 0.000 0.984 378 E CA 0.926 57.202 56.400 -0.208 0.000 0.806 378 E CB -0.355 29.242 29.700 -0.173 0.000 0.750 378 E HN 0.717 nan 8.360 nan 0.000 0.458 379 A N 0.931 123.588 122.820 -0.272 0.000 2.014 379 A HA -0.069 4.251 4.320 -0.001 0.000 0.218 379 A C 0.723 178.447 177.584 0.234 0.000 1.163 379 A CA 0.521 52.475 52.037 -0.138 0.000 0.652 379 A CB -0.086 18.699 19.000 -0.360 0.000 0.808 379 A HN 0.105 nan 8.150 nan 0.000 0.449 380 F N 2.489 122.468 119.950 0.048 0.000 2.640 380 F HA 0.192 4.718 4.527 -0.001 0.000 0.354 380 F C 1.523 177.333 175.800 0.016 0.000 1.213 380 F CA -0.635 57.435 58.000 0.116 0.000 1.314 380 F CB -1.435 37.674 39.000 0.182 0.000 1.679 380 F HN 0.188 nan 8.300 nan 0.000 0.622 390 K N 0.370 120.884 120.400 0.191 0.000 2.062 390 K HA -0.045 4.274 4.320 -0.001 0.000 0.205 390 K C 1.962 178.767 176.600 0.341 0.000 1.051 390 K CA 1.358 57.776 56.287 0.218 0.000 0.941 390 K CB -0.209 32.407 32.500 0.195 0.000 0.719 390 K HN 0.114 nan 8.250 nan 0.000 0.440 391 F N 2.249 122.353 119.950 0.257 0.000 2.095 391 F HA -0.238 4.288 4.527 -0.001 0.000 0.298 391 F C 1.754 177.746 175.800 0.320 0.000 1.104 391 F CA 1.724 59.936 58.000 0.353 0.000 1.232 391 F CB -0.187 38.980 39.000 0.279 0.000 0.987 391 F HN 0.142 nan 8.300 nan 0.000 0.475 392 N N 0.466 119.399 118.700 0.389 0.000 2.270 392 N HA -0.153 4.587 4.740 -0.001 0.000 0.181 392 N C 1.796 177.377 175.510 0.119 0.000 1.016 392 N CA 1.144 54.343 53.050 0.248 0.000 0.870 392 N CB -0.400 38.233 38.487 0.244 0.000 0.979 392 N HN 0.368 nan 8.380 nan 0.000 0.431 393 K N 0.978 121.443 120.400 0.108 0.000 2.031 393 K HA -0.005 4.314 4.320 -0.001 0.000 0.205 393 K C 1.215 177.796 176.600 -0.031 0.000 1.049 393 K CA 1.178 57.487 56.287 0.037 0.000 0.939 393 K CB 0.211 32.735 32.500 0.040 0.000 0.717 393 K HN 0.162 nan 8.250 nan 0.000 0.438 394 E N -1.995 118.185 120.200 -0.033 0.000 2.447 394 E HA 0.009 4.359 4.350 -0.001 0.000 0.204 394 E C 0.871 177.171 176.600 -0.499 0.000 0.977 394 E CA 0.213 56.469 56.400 -0.240 0.000 0.950 394 E CB 0.507 30.058 29.700 -0.248 0.000 0.975 394 E HN 0.302 nan 8.360 nan 0.000 0.496 395 Y N -0.289 119.849 120.300 -0.270 0.000 2.638 395 Y HA 0.204 4.753 4.550 -0.001 0.000 0.275 395 Y C 2.192 177.776 175.900 -0.527 0.000 1.122 395 Y CA -0.247 57.557 58.100 -0.493 0.000 1.266 395 Y CB 0.291 38.449 38.460 -0.504 0.000 1.317 395 Y HN -0.183 nan 8.280 nan 0.000 0.501 396 R N 0.163 120.480 120.500 -0.304 0.000 2.112 396 R HA -0.300 4.040 4.340 -0.001 0.000 0.242 396 R C 2.124 178.470 176.300 0.077 0.000 1.137 396 R CA 2.406 58.486 56.100 -0.034 0.000 0.944 396 R CB -0.855 29.515 30.300 0.115 0.000 0.857 396 R HN 0.438 nan 8.270 nan 0.000 0.435 397 Y N 0.646 120.913 120.300 -0.055 0.000 2.114 397 Y HA -0.277 4.272 4.550 -0.001 0.000 0.282 397 Y C 2.717 178.600 175.900 -0.028 0.000 1.165 397 Y CA 2.259 60.346 58.100 -0.022 0.000 1.148 397 Y CB -0.600 37.820 38.460 -0.067 0.000 0.972 397 Y HN 0.167 nan 8.280 nan 0.000 0.504 398 S N -0.461 115.210 115.700 -0.049 0.000 2.383 398 S HA -0.188 4.281 4.470 -0.001 0.000 0.229 398 S C 1.822 176.321 174.600 -0.168 0.000 1.030 398 S CA 1.602 59.694 58.200 -0.180 0.000 1.002 398 S CB -0.720 62.272 63.200 -0.347 0.000 0.829 398 S HN 0.469 nan 8.310 nan 0.000 0.467 399 F N 1.633 121.558 119.950 -0.043 0.000 2.186 399 F HA 0.171 4.698 4.527 -0.001 0.000 0.299 399 F C 2.550 178.415 175.800 0.108 0.000 1.090 399 F CA 0.851 58.861 58.000 0.015 0.000 1.307 399 F CB -0.592 38.410 39.000 0.003 0.000 1.019 399 F HN 0.123 nan 8.300 nan 0.000 0.489 400 R N -0.989 119.623 120.500 0.187 0.000 2.092 400 R HA -0.168 4.171 4.340 -0.001 0.000 0.231 400 R C 2.280 178.634 176.300 0.089 0.000 1.119 400 R CA 1.260 57.420 56.100 0.100 0.000 0.970 400 R CB -0.781 29.518 30.300 -0.001 0.000 0.864 400 R HN 0.386 nan 8.270 nan 0.000 0.440 401 H N 0.984 119.954 119.070 -0.167 0.000 2.421 401 H HA -0.062 4.494 4.556 -0.001 0.000 0.298 401 H C 1.136 176.554 175.328 0.150 0.000 1.087 401 H CA 1.292 57.265 56.048 -0.124 0.000 1.330 401 H CB 0.245 29.828 29.762 -0.299 0.000 1.388 401 H HN 0.123 nan 8.280 nan 0.000 0.526 402 N N 0.287 119.094 118.700 0.178 0.000 2.364 402 N HA -0.140 4.599 4.740 -0.001 0.000 0.183 402 N C 0.791 176.366 175.510 0.107 0.000 1.022 402 N CA 0.782 53.925 53.050 0.155 0.000 0.883 402 N CB -0.393 38.183 38.487 0.149 0.000 0.965 402 N HN 0.446 nan 8.380 nan 0.000 0.438 403 Y N -0.285 120.048 120.300 0.056 0.000 2.461 403 Y HA 0.276 4.826 4.550 -0.001 0.000 0.277 403 Y C 1.516 177.397 175.900 -0.032 0.000 1.182 403 Y CA -0.020 58.091 58.100 0.018 0.000 1.276 403 Y CB -0.002 38.473 38.460 0.025 0.000 1.087 403 Y HN 0.060 nan 8.280 nan 0.000 0.519 404 G N 0.541 109.352 108.800 0.019 0.000 2.176 404 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.252 404 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.252 404 G C 0.641 175.527 174.900 -0.023 0.000 1.024 404 G CA 0.588 45.635 45.100 -0.088 0.000 0.755 404 G HN 0.471 nan 8.290 nan 0.000 0.507 405 L N -1.117 120.118 121.223 0.020 0.000 2.607 405 L HA 0.364 4.704 4.340 -0.001 0.000 0.228 405 L C 0.722 177.600 176.870 0.014 0.000 1.123 405 L CA 0.245 55.100 54.840 0.025 0.000 0.890 405 L CB 0.042 42.126 42.059 0.042 0.000 1.103 405 L HN 0.161 nan 8.230 nan 0.000 0.468 406 E N -0.745 119.460 120.200 0.008 0.000 2.392 406 E HA 0.495 4.844 4.350 -0.001 0.000 0.269 406 E C 0.319 177.032 176.600 0.188 0.000 0.924 406 E CA 0.173 56.612 56.400 0.065 0.000 0.784 406 E CB 1.795 31.375 29.700 -0.201 0.000 1.292 406 E HN 0.050 nan 8.360 nan 0.000 0.447 407 G N 2.356 111.312 108.800 0.260 0.000 2.660 407 G HA2 -0.410 3.549 3.960 -0.001 0.000 0.321 407 G HA3 -0.410 3.549 3.960 -0.001 0.000 0.321 407 G C 0.761 175.752 174.900 0.152 0.000 1.246 407 G CA 0.745 45.993 45.100 0.248 0.000 1.000 407 G HN 0.532 nan 8.290 nan 0.000 0.550 408 N N 1.886 120.675 118.700 0.149 0.000 2.550 408 N HA 0.023 4.763 4.740 -0.001 0.000 0.186 408 N C 1.177 176.689 175.510 0.004 0.000 1.110 408 N CA 1.019 54.111 53.050 0.071 0.000 0.912 408 N CB -0.202 38.330 38.487 0.076 0.000 0.968 408 N HN 0.637 nan 8.380 nan 0.000 0.448 409 R N -0.215 120.279 120.500 -0.010 0.000 3.422 409 R HA -0.165 4.174 4.340 -0.001 0.000 0.267 409 R C -0.759 175.436 176.300 -0.175 0.000 1.074 409 R CA 0.292 56.350 56.100 -0.070 0.000 0.718 409 R CB -2.263 28.020 30.300 -0.028 0.000 1.157 409 R HN 0.267 nan 8.270 nan 0.000 0.440 410 I N 0.926 121.294 120.570 -0.336 0.000 2.396 410 I HA 0.018 4.187 4.170 -0.001 0.000 0.289 410 I C 0.924 176.611 176.117 -0.716 0.000 1.056 410 I CA -0.346 60.617 61.300 -0.561 0.000 1.365 410 I CB 0.759 38.291 38.000 -0.780 0.000 1.407 410 I HN 0.055 nan 8.210 nan 0.000 0.509 411 N N 6.986 125.436 118.700 -0.417 0.000 2.663 411 N HA 0.077 4.817 4.740 -0.001 0.000 0.250 411 N C -0.885 174.460 175.510 -0.276 0.000 1.129 411 N CA -0.244 52.634 53.050 -0.287 0.000 0.995 411 N CB -0.103 38.293 38.487 -0.152 0.000 1.324 411 N HN 0.199 nan 8.380 nan 0.000 0.512 412 Y N 1.535 121.780 120.300 -0.092 0.000 2.810 412 Y HA -0.081 4.468 4.550 -0.001 0.000 0.332 412 Y C 1.329 177.214 175.900 -0.026 0.000 1.243 412 Y CA 0.524 58.601 58.100 -0.037 0.000 1.537 412 Y CB 0.372 38.813 38.460 -0.031 0.000 1.265 412 Y HN 0.156 nan 8.280 nan 0.000 0.572 413 K N 5.741 126.251 120.400 0.182 0.000 2.270 413 K HA 0.210 4.530 4.320 -0.001 0.000 0.276 413 K C -2.287 174.432 176.600 0.198 0.000 1.023 413 K CA -1.705 54.671 56.287 0.147 0.000 0.955 413 K CB 0.175 32.772 32.500 0.162 0.000 0.975 413 K HN 0.338 nan 8.250 nan 0.000 0.471 414 P HA -0.062 nan 4.420 nan 0.000 0.267 414 P C -0.831 176.655 177.300 0.311 0.000 1.200 414 P CA -0.044 63.143 63.100 0.145 0.000 0.772 414 P CB 0.337 32.147 31.700 0.183 0.000 0.855 415 W N 2.474 123.790 121.300 0.027 0.000 2.216 415 W HA 0.128 4.787 4.660 -0.001 0.000 0.326 415 W C 0.636 176.919 176.519 -0.394 0.000 1.319 415 W CA -0.401 56.893 57.345 -0.084 0.000 1.213 415 W CB -0.523 28.911 29.460 -0.043 0.000 1.171 415 W HN 0.425 nan 8.180 nan 0.000 0.557 416 D N 0.563 120.841 120.400 -0.203 0.000 2.451 416 D HA 0.122 4.761 4.640 -0.001 0.000 0.259 416 D C 0.966 177.208 176.300 -0.096 0.000 1.201 416 D CA -0.579 53.151 54.000 -0.450 0.000 1.028 416 D CB 0.114 40.821 40.800 -0.156 0.000 1.095 416 D HN 0.263 nan 8.370 nan 0.000 0.539 417 C N -1.042 118.246 119.300 -0.021 0.000 2.429 417 C HA -0.121 4.338 4.460 -0.001 0.000 0.277 417 C C 2.459 177.487 174.990 0.063 0.000 1.262 417 C CA 1.277 60.328 59.018 0.055 0.000 1.733 417 C CB -1.788 26.013 27.740 0.103 0.000 2.010 417 C HN 0.853 nan 8.230 nan 0.000 0.483 418 H N 1.284 120.347 119.070 -0.012 0.000 2.319 418 H HA -0.153 4.402 4.556 -0.001 0.000 0.297 418 H C 2.104 177.389 175.328 -0.072 0.000 1.097 418 H CA 2.499 58.534 56.048 -0.022 0.000 1.285 418 H CB -0.358 29.388 29.762 -0.026 0.000 1.368 418 H HN 0.339 nan 8.280 nan 0.000 0.495 419 T N 0.575 115.061 114.554 -0.112 0.000 2.708 419 T HA -0.115 4.234 4.350 -0.001 0.000 0.266 419 T C 2.231 176.709 174.700 -0.369 0.000 1.037 419 T CA 1.567 63.484 62.100 -0.304 0.000 1.146 419 T CB -0.300 68.395 68.868 -0.288 0.000 0.865 419 T HN 0.287 nan 8.240 nan 0.000 0.435 420 I N 0.727 121.215 120.570 -0.138 0.000 2.163 420 I HA -0.162 4.008 4.170 -0.001 0.000 0.243 420 I C 2.197 178.260 176.117 -0.090 0.000 1.085 420 I CA 1.297 62.591 61.300 -0.011 0.000 1.347 420 I CB -0.356 37.720 38.000 0.126 0.000 1.044 420 I HN 0.194 nan 8.210 nan 0.000 0.408 421 L N 0.251 121.409 121.223 -0.108 0.000 2.191 421 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 421 L C 2.649 179.413 176.870 -0.176 0.000 1.103 421 L CA 1.436 56.209 54.840 -0.111 0.000 0.769 421 L CB -0.568 41.465 42.059 -0.045 0.000 0.908 421 L HN 0.365 nan 8.230 nan 0.000 0.438 422 S N -1.455 114.074 115.700 -0.286 0.000 2.481 422 S HA -0.015 4.455 4.470 -0.001 0.000 0.231 422 S C 1.037 175.470 174.600 -0.277 0.000 0.996 422 S CA 0.088 58.107 58.200 -0.301 0.000 0.942 422 S CB -0.118 62.845 63.200 -0.395 0.000 0.768 422 S HN 0.116 nan 8.310 nan 0.000 0.520 423 K N 2.524 122.735 120.400 -0.316 0.000 2.219 423 K HA 0.358 4.677 4.320 -0.001 0.000 0.258 423 K C -2.697 173.719 176.600 -0.306 0.000 1.008 423 K CA -2.279 53.757 56.287 -0.418 0.000 0.928 423 K CB -0.699 31.486 32.500 -0.525 0.000 0.983 423 K HN 0.125 nan 8.250 nan 0.000 0.484 424 P HA 0.000 nan 4.420 nan 0.000 0.264 424 P C -0.181 177.120 177.300 0.002 0.000 1.183 424 P CA 0.186 63.190 63.100 -0.161 0.000 0.763 424 P CB 0.390 32.005 31.700 -0.141 0.000 0.807 425 R N 4.238 124.734 120.500 -0.006 0.000 2.640 425 R HA 0.090 4.430 4.340 -0.001 0.000 0.270 425 R C -1.936 174.359 176.300 -0.009 0.000 1.024 425 R CA -0.996 55.090 56.100 -0.024 0.000 1.085 425 R CB -0.849 29.427 30.300 -0.040 0.000 0.963 425 R HN 0.441 nan 8.270 nan 0.000 0.426 426 P HA 0.119 nan 4.420 nan 0.000 0.275 426 P C -0.032 177.212 177.300 -0.094 0.000 1.227 426 P CA -0.153 62.782 63.100 -0.275 0.000 0.781 426 P CB 0.969 32.342 31.700 -0.544 0.000 0.906 427 G N 2.408 111.197 108.800 -0.019 0.000 2.938 427 G HA2 0.410 4.369 3.960 -0.001 0.000 0.258 427 G HA3 0.410 4.369 3.960 -0.001 0.000 0.258 427 G C -0.535 174.340 174.900 -0.042 0.000 1.356 427 G CA -1.085 44.007 45.100 -0.012 0.000 1.052 427 G HN 0.360 nan 8.290 nan 0.000 0.550 428 R N -0.551 119.932 120.500 -0.028 0.000 2.538 428 R HA 0.345 4.684 4.340 -0.001 0.000 0.282 428 R C 1.228 177.517 176.300 -0.018 0.000 1.009 428 R CA 1.357 57.432 56.100 -0.042 0.000 1.063 428 R CB 0.372 30.663 30.300 -0.015 0.000 0.945 428 R HN 1.168 nan 8.270 nan 0.000 0.414 429 G N 2.134 110.900 108.800 -0.058 0.000 2.176 429 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.253 429 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.253 429 G C -0.317 174.624 174.900 0.068 0.000 0.979 429 G CA 0.014 45.140 45.100 0.044 0.000 0.641 429 G HN 0.595 nan 8.290 nan 0.000 0.530 430 D N -1.023 119.329 120.400 -0.080 0.000 2.181 430 D HA 0.664 5.303 4.640 -0.001 0.000 0.248 430 D C 0.230 176.362 176.300 -0.281 0.000 1.020 430 D CA -0.351 53.672 54.000 0.040 0.000 0.891 430 D CB 1.058 41.919 40.800 0.102 0.000 1.187 430 D HN 0.189 nan 8.370 nan 0.000 0.443 431 Y N -0.812 119.583 120.300 0.159 0.000 2.563 431 Y HA -0.004 4.545 4.550 -0.001 0.000 0.250 431 Y C 1.163 177.118 175.900 0.091 0.000 1.126 431 Y CA -0.551 57.619 58.100 0.118 0.000 1.231 431 Y CB 0.349 38.899 38.460 0.149 0.000 1.288 431 Y HN 0.437 nan 8.280 nan 0.000 0.537 432 H N -0.521 118.676 119.070 0.213 0.000 2.581 432 H HA 0.617 5.172 4.556 -0.001 0.000 0.369 432 H C 0.842 176.215 175.328 0.075 0.000 1.351 432 H CA 0.592 56.741 56.048 0.168 0.000 1.434 432 H CB 0.817 30.728 29.762 0.248 0.000 1.558 432 H HN 0.320 nan 8.280 nan 0.000 0.608 433 G N -1.064 107.798 108.800 0.103 0.000 2.472 433 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.205 433 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.205 433 G C -1.079 173.762 174.900 -0.099 0.000 1.270 433 G CA -0.290 44.781 45.100 -0.049 0.000 0.974 433 G HN 1.029 nan 8.290 nan 0.000 0.542 434 C N 1.645 120.832 119.300 -0.189 0.000 2.322 434 C HA 0.753 5.212 4.460 -0.001 0.000 0.324 434 C C -0.739 173.998 174.990 -0.421 0.000 1.249 434 C CA -1.052 57.827 59.018 -0.232 0.000 1.453 434 C CB 1.037 28.692 27.740 -0.141 0.000 2.145 434 C HN 0.557 nan 8.230 nan 0.000 0.466 435 P HA -0.073 nan 4.420 nan 0.000 0.219 435 P C 1.063 177.852 177.300 -0.852 0.000 1.146 435 P CA 1.509 63.840 63.100 -1.281 0.000 0.808 435 P CB -0.042 30.396 31.700 -2.103 0.000 0.779 436 F N -0.822 118.909 119.950 -0.364 0.000 2.269 436 F HA -0.073 4.453 4.527 -0.001 0.000 0.301 436 F C 2.576 178.277 175.800 -0.165 0.000 1.082 436 F CA 1.183 59.105 58.000 -0.130 0.000 1.360 436 F CB -0.495 38.534 39.000 0.048 0.000 1.041 436 F HN -0.140 nan 8.300 nan 0.000 0.512 437 R N 0.125 120.368 120.500 -0.430 0.000 2.123 437 R HA -0.034 4.306 4.340 -0.001 0.000 0.209 437 R C 1.406 177.569 176.300 -0.229 0.000 1.078 437 R CA 1.081 56.784 56.100 -0.662 0.000 1.028 437 R CB -0.063 29.535 30.300 -1.171 0.000 0.939 437 R HN 0.085 nan 8.270 nan 0.000 0.463 438 D N -0.571 119.697 120.400 -0.220 0.000 2.289 438 D HA -0.072 4.567 4.640 -0.001 0.000 0.207 438 D C 0.001 176.403 176.300 0.170 0.000 0.966 438 D CA 0.572 54.533 54.000 -0.064 0.000 0.868 438 D CB 0.097 40.827 40.800 -0.116 0.000 0.943 438 D HN 0.106 nan 8.370 nan 0.000 0.514 439 W N 2.036 123.280 121.300 -0.094 0.000 2.359 439 W HA 0.296 4.955 4.660 -0.002 0.000 0.344 439 W C 1.006 177.536 176.519 0.017 0.000 1.170 439 W CA -1.673 55.638 57.345 -0.056 0.000 1.296 439 W CB 0.259 29.670 29.460 -0.082 0.000 1.197 439 W HN -0.289 nan 8.180 nan 0.000 0.618 440 S N 0.161 115.998 115.700 0.228 0.000 2.600 440 S HA 0.086 4.556 4.470 -0.001 0.000 0.265 440 S C 0.954 175.729 174.600 0.293 0.000 1.325 440 S CA -0.039 58.268 58.200 0.179 0.000 1.002 440 S CB 0.532 63.776 63.200 0.074 0.000 0.921 440 S HN 0.572 nan 8.310 nan 0.000 0.554 441 H N 0.155 119.287 119.070 0.103 0.000 2.421 441 H HA -0.105 4.451 4.556 -0.001 0.000 0.298 441 H C 2.215 177.596 175.328 0.088 0.000 1.087 441 H CA 1.501 57.615 56.048 0.109 0.000 1.330 441 H CB 0.118 29.935 29.762 0.092 0.000 1.388 441 H HN 0.893 nan 8.280 nan 0.000 0.526 442 E N 1.581 121.889 120.200 0.181 0.000 2.058 442 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 442 E C 2.404 179.040 176.600 0.060 0.000 0.997 442 E CA 0.852 57.308 56.400 0.092 0.000 0.801 442 E CB 0.030 29.759 29.700 0.048 0.000 0.746 442 E HN 0.322 nan 8.360 nan 0.000 0.450 443 R N 0.121 120.644 120.500 0.038 0.000 2.075 443 R HA -0.095 4.245 4.340 -0.001 0.000 0.232 443 R C 2.660 179.018 176.300 0.096 0.000 1.126 443 R CA 1.160 57.232 56.100 -0.047 0.000 0.963 443 R CB -0.197 29.950 30.300 -0.255 0.000 0.858 443 R HN 0.251 nan 8.270 nan 0.000 0.435 444 L N 0.030 121.400 121.223 0.244 0.000 2.046 444 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 444 L C 2.486 179.456 176.870 0.167 0.000 1.077 444 L CA 1.413 56.417 54.840 0.273 0.000 0.747 444 L CB -0.321 41.862 42.059 0.206 0.000 0.896 444 L HN 0.196 nan 8.230 nan 0.000 0.432 445 S N -0.163 115.609 115.700 0.119 0.000 2.370 445 S HA -0.215 4.255 4.470 -0.001 0.000 0.226 445 S C 2.178 176.824 174.600 0.078 0.000 1.033 445 S CA 1.276 59.528 58.200 0.087 0.000 1.011 445 S CB -0.382 62.864 63.200 0.075 0.000 0.852 445 S HN 0.517 nan 8.310 nan 0.000 0.457 446 A N 1.370 124.229 122.820 0.064 0.000 1.902 446 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 446 A C 2.055 179.676 177.584 0.062 0.000 1.181 446 A CA 1.939 54.002 52.037 0.043 0.000 0.623 446 A CB -0.658 18.347 19.000 0.008 0.000 0.818 446 A HN 0.479 nan 8.150 nan 0.000 0.443 447 E N 0.300 120.560 120.200 0.100 0.000 2.077 447 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 447 E C 1.802 178.476 176.600 0.123 0.000 0.989 447 E CA 1.408 57.892 56.400 0.141 0.000 0.800 447 E CB -0.405 29.464 29.700 0.281 0.000 0.746 447 E HN 0.596 nan 8.360 nan 0.000 0.452 448 L N -0.184 121.113 121.223 0.124 0.000 2.141 448 L HA -0.038 4.302 4.340 -0.001 0.000 0.209 448 L C 2.711 179.629 176.870 0.080 0.000 1.094 448 L CA 0.993 55.901 54.840 0.113 0.000 0.763 448 L CB -0.362 41.773 42.059 0.126 0.000 0.908 448 L HN 0.074 nan 8.230 nan 0.000 0.437 449 R N 0.277 120.817 120.500 0.067 0.000 2.096 449 R HA -0.080 4.259 4.340 -0.001 0.000 0.235 449 R C 1.627 177.952 176.300 0.042 0.000 1.127 449 R CA 1.048 57.177 56.100 0.048 0.000 0.968 449 R CB -0.239 30.085 30.300 0.041 0.000 0.861 449 R HN 0.469 nan 8.270 nan 0.000 0.440 453 L N 2.596 123.839 121.223 0.033 0.000 2.426 453 L HA 0.176 4.515 4.340 -0.001 0.000 0.271 453 L C 1.216 178.105 176.870 0.032 0.000 1.169 453 L CA 0.279 55.142 54.840 0.037 0.000 0.836 453 L CB 0.597 42.689 42.059 0.056 0.000 1.112 453 L HN 0.244 nan 8.230 nan 0.000 0.465 454 T N -0.843 113.727 114.554 0.028 0.000 2.788 454 T HA 0.039 4.388 4.350 -0.001 0.000 0.287 454 T C 0.692 175.408 174.700 0.028 0.000 1.007 454 T CA -0.500 61.614 62.100 0.024 0.000 1.005 454 T CB 1.321 70.200 68.868 0.019 0.000 1.012 454 T HN 0.579 nan 8.240 nan 0.000 0.530 455 Q N 0.882 120.698 119.800 0.026 0.000 2.084 455 Q HA -0.017 4.323 4.340 -0.001 0.000 0.202 455 Q C 2.394 178.410 176.000 0.026 0.000 0.978 455 Q CA 2.237 58.057 55.803 0.027 0.000 0.844 455 Q CB -1.098 27.655 28.738 0.025 0.000 0.898 455 Q HN 0.913 nan 8.270 nan 0.000 0.426 456 A N 0.038 122.872 122.820 0.022 0.000 1.902 456 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 456 A C 2.031 179.628 177.584 0.021 0.000 1.181 456 A CA 1.725 53.774 52.037 0.020 0.000 0.623 456 A CB -0.610 18.400 19.000 0.016 0.000 0.818 456 A HN 0.564 nan 8.150 nan 0.000 0.443 457 Q N -0.612 119.202 119.800 0.025 0.000 2.084 457 Q HA -0.102 4.237 4.340 -0.001 0.000 0.202 457 Q C 2.062 178.084 176.000 0.036 0.000 0.978 457 Q CA 1.549 57.369 55.803 0.029 0.000 0.844 457 Q CB -0.311 28.447 28.738 0.034 0.000 0.898 457 Q HN 0.747 nan 8.270 nan 0.000 0.426 458 I N 0.420 121.013 120.570 0.040 0.000 2.226 458 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 458 I C 2.140 178.272 176.117 0.025 0.000 1.100 458 I CA 1.141 62.468 61.300 0.044 0.000 1.374 458 I CB -0.242 37.786 38.000 0.046 0.000 1.057 458 I HN 0.208 nan 8.210 nan 0.000 0.413 459 I N -0.113 120.470 120.570 0.022 0.000 2.264 459 I HA -0.328 3.842 4.170 -0.001 0.000 0.248 459 I C 2.770 178.893 176.117 0.010 0.000 1.111 459 I CA 1.429 62.739 61.300 0.018 0.000 1.382 459 I CB -0.336 37.679 38.000 0.025 0.000 1.060 459 I HN 0.210 nan 8.210 nan 0.000 0.418 460 S N 0.288 115.995 115.700 0.011 0.000 2.368 460 S HA -0.137 4.332 4.470 -0.001 0.000 0.225 460 S C 2.105 176.702 174.600 -0.006 0.000 1.030 460 S CA 1.445 59.646 58.200 0.002 0.000 0.999 460 S CB -0.222 62.980 63.200 0.003 0.000 0.844 460 S HN 0.230 nan 8.310 nan 0.000 0.459 461 V N 2.212 122.130 119.914 0.006 0.000 2.295 461 V HA -0.132 3.987 4.120 -0.001 0.000 0.246 461 V C 2.409 178.503 176.094 0.000 0.000 1.049 461 V CA 1.843 64.148 62.300 0.008 0.000 1.024 461 V CB -0.722 31.144 31.823 0.073 0.000 0.648 461 V HN 0.480 nan 8.190 nan 0.000 0.447 462 L N -0.290 120.911 121.223 -0.037 0.000 2.131 462 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 462 L C 2.358 179.205 176.870 -0.038 0.000 1.092 462 L CA 1.364 56.111 54.840 -0.155 0.000 0.759 462 L CB -0.790 41.084 42.059 -0.307 0.000 0.903 462 L HN 0.331 nan 8.230 nan 0.000 0.435 463 D N -0.186 120.215 120.400 0.003 0.000 2.123 463 D HA -0.153 4.487 4.640 -0.001 0.000 0.196 463 D C 2.413 178.721 176.300 0.012 0.000 0.992 463 D CA 1.417 55.433 54.000 0.027 0.000 0.833 463 D CB -0.051 40.756 40.800 0.012 0.000 0.954 463 D HN 0.134 nan 8.370 nan 0.000 0.455 464 S N -0.262 115.427 115.700 -0.017 0.000 2.368 464 S HA -0.146 4.323 4.470 -0.001 0.000 0.225 464 S C 2.320 176.897 174.600 -0.038 0.000 1.030 464 S CA 0.762 58.930 58.200 -0.053 0.000 0.999 464 S CB -0.383 62.763 63.200 -0.091 0.000 0.844 464 S HN 0.377 nan 8.310 nan 0.000 0.459 465 C N 1.155 120.489 119.300 0.057 0.000 2.413 465 C HA -0.103 4.357 4.460 -0.001 0.000 0.276 465 C C 2.866 177.985 174.990 0.217 0.000 1.236 465 C CA 1.050 60.198 59.018 0.217 0.000 1.735 465 C CB -1.275 26.645 27.740 0.299 0.000 2.031 465 C HN 0.579 nan 8.230 nan 0.000 0.474 466 Q N 1.143 121.067 119.800 0.207 0.000 2.135 466 Q HA -0.122 4.217 4.340 -0.001 0.000 0.204 466 Q C 2.058 178.103 176.000 0.074 0.000 0.981 466 Q CA 1.596 57.514 55.803 0.192 0.000 0.856 466 Q CB -0.208 28.645 28.738 0.193 0.000 0.902 466 Q HN 0.503 nan 8.270 nan 0.000 0.425 467 K N -1.258 119.145 120.400 0.005 0.000 2.486 467 K HA 0.061 4.381 4.320 -0.001 0.000 0.194 467 K C 0.732 177.246 176.600 -0.144 0.000 1.033 467 K CA 0.740 56.995 56.287 -0.053 0.000 1.004 467 K CB 0.164 32.627 32.500 -0.062 0.000 0.798 467 K HN 0.454 nan 8.250 nan 0.000 0.495 468 G N 2.098 110.738 108.800 -0.266 0.000 2.148 468 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.254 468 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.254 468 G C -0.223 174.130 174.900 -0.911 0.000 0.981 468 G CA 0.077 44.784 45.100 -0.656 0.000 0.670 468 G HN 0.435 nan 8.290 nan 0.000 0.528 469 E N 0.367 120.221 120.200 -0.577 0.000 2.201 469 E HA 0.386 4.735 4.350 -0.001 0.000 0.272 469 E C 0.894 177.311 176.600 -0.303 0.000 1.228 469 E CA -0.765 55.421 56.400 -0.356 0.000 1.305 469 E CB -0.019 29.562 29.700 -0.198 0.000 1.381 469 E HN 0.544 nan 8.360 nan 0.000 0.475 470 Y N 0.167 120.477 120.300 0.016 0.000 2.181 470 Y HA -0.257 4.292 4.550 -0.001 0.000 0.288 470 Y C 2.932 178.780 175.900 -0.087 0.000 1.146 470 Y CA 1.597 59.697 58.100 -0.000 0.000 1.164 470 Y CB -1.041 37.472 38.460 0.089 0.000 0.982 470 Y HN 0.359 nan 8.280 nan 0.000 0.515 471 T N -1.999 112.635 114.554 0.134 0.000 2.915 471 T HA -0.103 4.246 4.350 -0.001 0.000 0.269 471 T C 1.833 176.557 174.700 0.039 0.000 1.071 471 T CA 1.136 63.331 62.100 0.159 0.000 1.132 471 T CB -0.469 68.590 68.868 0.319 0.000 0.878 471 T HN 0.158 nan 8.240 nan 0.000 0.479 472 I N 2.202 122.703 120.570 -0.115 0.000 2.286 472 I HA 0.026 4.195 4.170 -0.001 0.000 0.245 472 I C 3.136 179.121 176.117 -0.221 0.000 1.104 472 I CA 1.137 62.280 61.300 -0.262 0.000 1.397 472 I CB -1.674 36.156 38.000 -0.284 0.000 1.072 472 I HN 0.373 nan 8.210 nan 0.000 0.417 473 A N 0.041 122.697 122.820 -0.274 0.000 1.908 473 A HA -0.286 4.033 4.320 -0.001 0.000 0.218 473 A C 2.651 179.843 177.584 -0.653 0.000 1.181 473 A CA 1.954 53.740 52.037 -0.417 0.000 0.627 473 A CB -1.341 17.377 19.000 -0.471 0.000 0.818 473 A HN 0.544 nan 8.150 nan 0.000 0.445 474 C N -1.065 117.767 119.300 -0.779 0.000 2.446 474 C HA -0.072 4.388 4.460 -0.001 0.000 0.277 474 C C 2.974 178.010 174.990 0.078 0.000 1.275 474 C CA 1.921 60.676 59.018 -0.438 0.000 1.727 474 C CB -1.506 26.162 27.740 -0.120 0.000 2.010 474 C HN 0.617 nan 8.230 nan 0.000 0.486 475 T N 0.516 115.090 114.554 0.034 0.000 2.746 475 T HA -0.167 4.183 4.350 -0.001 0.000 0.267 475 T C 1.830 176.585 174.700 0.091 0.000 1.039 475 T CA 1.604 63.748 62.100 0.074 0.000 1.142 475 T CB -0.234 68.634 68.868 -0.000 0.000 0.866 475 T HN 0.631 nan 8.240 nan 0.000 0.444 476 K N 0.484 120.889 120.400 0.009 0.000 2.032 476 K HA -0.059 4.261 4.320 -0.001 0.000 0.209 476 K C 2.324 178.987 176.600 0.105 0.000 1.048 476 K CA 1.039 57.345 56.287 0.031 0.000 0.927 476 K CB -0.475 32.012 32.500 -0.022 0.000 0.712 476 K HN 0.134 nan 8.250 nan 0.000 0.441 477 V N 1.142 121.138 119.914 0.137 0.000 2.332 477 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 477 V C 1.939 178.210 176.094 0.295 0.000 1.055 477 V CA 1.735 64.180 62.300 0.241 0.000 1.038 477 V CB -0.508 31.536 31.823 0.368 0.000 0.651 477 V HN 0.244 nan 8.190 nan 0.000 0.450 478 F N 0.789 120.852 119.950 0.189 0.000 2.069 478 F HA -0.128 4.398 4.527 -0.001 0.000 0.298 478 F C 1.755 177.622 175.800 0.110 0.000 1.113 478 F CA 1.456 59.473 58.000 0.028 0.000 1.214 478 F CB -0.019 38.742 39.000 -0.399 0.000 0.978 478 F HN 0.128 nan 8.300 nan 0.000 0.474 482 H N 1.241 120.162 119.070 -0.249 0.000 2.481 482 H HA 0.499 5.054 4.556 -0.001 0.000 0.291 482 H C 1.505 176.750 175.328 -0.139 0.000 1.009 482 H CA 0.621 56.507 56.048 -0.271 0.000 1.282 482 H CB 0.385 29.844 29.762 -0.505 0.000 1.457 482 H HN 0.193 nan 8.280 nan 0.000 0.525 483 N N -0.046 118.670 118.700 0.025 0.000 2.197 483 N HA 0.063 4.803 4.740 -0.001 0.000 0.228 483 N C -0.375 175.141 175.510 0.010 0.000 1.212 483 N CA 0.381 53.445 53.050 0.025 0.000 0.883 483 N CB 1.165 39.683 38.487 0.052 0.000 1.107 483 N HN -0.009 nan 8.380 nan 0.000 0.519 484 S N 0.146 115.844 115.700 -0.004 0.000 3.533 484 S HA -0.222 4.248 4.470 -0.001 0.000 0.347 484 S C 0.531 175.137 174.600 0.010 0.000 1.101 484 S CA 0.514 58.713 58.200 -0.002 0.000 1.009 484 S CB -1.632 61.563 63.200 -0.007 0.000 0.916 484 S HN 0.625 nan 8.310 nan 0.000 0.496 485 A N 1.752 124.584 122.820 0.021 0.000 2.511 485 A HA 0.522 4.842 4.320 -0.001 0.000 0.242 485 A C 1.005 178.601 177.584 0.021 0.000 1.069 485 A CA 0.378 52.430 52.037 0.025 0.000 0.763 485 A CB 0.210 19.233 19.000 0.038 0.000 1.001 485 A HN 1.190 nan 8.150 nan 0.000 0.498 486 S N 1.838 117.547 115.700 0.016 0.000 2.626 486 S HA 0.413 4.882 4.470 -0.001 0.000 0.257 486 S C 1.407 176.015 174.600 0.014 0.000 1.288 486 S CA -0.062 58.146 58.200 0.013 0.000 0.980 486 S CB 0.611 63.816 63.200 0.009 0.000 0.975 486 S HN 1.673 nan 8.310 nan 0.000 0.577 487 A N -0.034 122.793 122.820 0.012 0.000 2.019 487 A HA 0.055 4.374 4.320 -0.001 0.000 0.219 487 A C 0.341 177.927 177.584 0.004 0.000 1.164 487 A CA 1.085 53.129 52.037 0.010 0.000 0.644 487 A CB -0.741 18.265 19.000 0.011 0.000 0.805 487 A HN 0.784 nan 8.150 nan 0.000 0.449 488 D N -0.133 120.268 120.400 0.002 0.000 2.412 488 D HA 0.468 5.107 4.640 -0.001 0.000 0.224 488 D C -0.944 175.354 176.300 -0.003 0.000 1.093 488 D CA -0.084 53.915 54.000 -0.003 0.000 0.850 488 D CB 1.295 42.093 40.800 -0.002 0.000 1.046 488 D HN 0.177 nan 8.370 nan 0.000 0.507 489 L N 1.991 123.209 121.223 -0.009 0.000 2.309 489 L HA 0.409 4.748 4.340 -0.001 0.000 0.282 489 L C -0.066 176.795 176.870 -0.014 0.000 1.036 489 L CA -0.700 54.136 54.840 -0.008 0.000 0.806 489 L CB 1.578 43.631 42.059 -0.009 0.000 1.220 489 L HN 0.101 nan 8.230 nan 0.000 0.429 490 E N 3.951 124.146 120.200 -0.009 0.000 2.289 490 E HA 0.304 4.654 4.350 -0.001 0.000 0.278 490 E C -1.086 175.504 176.600 -0.016 0.000 1.032 490 E CA -0.180 56.214 56.400 -0.011 0.000 0.854 490 E CB 0.563 30.260 29.700 -0.005 0.000 1.046 490 E HN 0.440 nan 8.360 nan 0.000 0.409 491 I N 5.084 125.640 120.570 -0.022 0.000 2.307 491 I HA 0.339 4.508 4.170 -0.001 0.000 0.287 491 I C 0.807 176.917 176.117 -0.012 0.000 1.054 491 I CA -0.260 61.025 61.300 -0.025 0.000 1.218 491 I CB 0.214 38.188 38.000 -0.044 0.000 1.398 491 I HN 0.574 nan 8.210 nan 0.000 0.475 492 G N 4.112 112.907 108.800 -0.009 0.000 2.557 492 G HA2 0.193 4.152 3.960 -0.001 0.000 0.292 492 G HA3 0.193 4.152 3.960 -0.001 0.000 0.292 492 G C 0.657 175.556 174.900 -0.001 0.000 1.237 492 G CA -0.317 44.779 45.100 -0.006 0.000 0.978 492 G HN 0.667 nan 8.290 nan 0.000 0.498 493 E N -0.992 119.206 120.200 -0.004 0.000 2.265 493 E HA -0.120 4.229 4.350 -0.001 0.000 0.196 493 E C 1.950 178.546 176.600 -0.006 0.000 0.996 493 E CA 0.974 57.372 56.400 -0.002 0.000 0.832 493 E CB 0.124 29.819 29.700 -0.007 0.000 0.756 493 E HN 0.570 nan 8.360 nan 0.000 0.491 494 Q N -1.550 118.240 119.800 -0.017 0.000 2.217 494 Q HA 0.076 4.416 4.340 -0.001 0.000 0.217 494 Q C 1.463 177.436 176.000 -0.044 0.000 0.844 494 Q CA 0.110 55.892 55.803 -0.034 0.000 0.957 494 Q CB 1.008 29.718 28.738 -0.046 0.000 1.127 494 Q HN 0.129 nan 8.270 nan 0.000 0.503 495 T N -0.190 114.350 114.554 -0.023 0.000 2.746 495 T HA -0.160 4.189 4.350 -0.001 0.000 0.267 495 T C 0.570 175.265 174.700 -0.010 0.000 1.039 495 T CA 0.916 62.993 62.100 -0.038 0.000 1.142 495 T CB -0.300 68.555 68.868 -0.022 0.000 0.866 495 T HN 0.383 nan 8.240 nan 0.000 0.444 496 H N 0.744 119.768 119.070 -0.077 0.000 2.975 496 H HA 0.284 4.839 4.556 -0.001 0.000 0.303 496 H C -0.546 174.741 175.328 -0.068 0.000 1.023 496 H CA -0.507 55.503 56.048 -0.063 0.000 1.473 496 H CB -0.020 29.719 29.762 -0.038 0.000 1.498 496 H HN 0.220 nan 8.280 nan 0.000 0.549 497 I N 4.592 125.273 120.570 0.185 0.000 2.359 497 I HA 0.275 4.444 4.170 -0.001 0.000 0.294 497 I C 0.218 176.406 176.117 0.118 0.000 0.987 497 I CA -0.205 61.130 61.300 0.060 0.000 1.225 497 I CB 1.769 39.765 38.000 -0.008 0.000 1.366 497 I HN 0.711 nan 8.210 nan 0.000 0.466 498 A N 5.537 128.386 122.820 0.049 0.000 2.676 498 A HA 0.330 4.649 4.320 -0.001 0.000 0.258 498 A C -0.548 177.130 177.584 0.156 0.000 0.898 498 A CA -0.089 51.984 52.037 0.059 0.000 1.087 498 A CB -0.091 18.844 19.000 -0.108 0.000 1.214 498 A HN 0.705 nan 8.150 nan 0.000 0.474 499 H N -0.111 119.027 119.070 0.113 0.000 3.099 499 H HA 0.274 4.830 4.556 -0.001 0.000 0.342 499 H C -2.839 172.615 175.328 0.211 0.000 1.054 499 H CA -1.162 54.974 56.048 0.147 0.000 1.328 499 H CB 2.504 32.335 29.762 0.115 0.000 1.876 499 H HN 0.009 nan 8.280 nan 0.000 0.495 500 P HA -0.093 nan 4.420 nan 0.000 0.218 500 P C 0.761 178.469 177.300 0.680 0.000 1.148 500 P CA 1.338 64.687 63.100 0.415 0.000 0.822 500 P CB 0.537 32.355 31.700 0.196 0.000 0.784 501 N N -1.022 118.124 118.700 0.744 0.000 2.309 501 N HA -0.098 4.641 4.740 -0.001 0.000 0.182 501 N C 1.504 177.168 175.510 0.257 0.000 1.018 501 N CA 0.397 53.667 53.050 0.366 0.000 0.876 501 N CB -0.713 37.788 38.487 0.025 0.000 0.972 501 N HN 0.046 nan 8.380 nan 0.000 0.434 502 L N -0.492 120.838 121.223 0.180 0.000 2.109 502 L HA -0.031 4.309 4.340 -0.001 0.000 0.207 502 L C 1.808 178.781 176.870 0.172 0.000 1.086 502 L CA 1.381 56.280 54.840 0.098 0.000 0.760 502 L CB -0.660 41.419 42.059 0.032 0.000 0.910 502 L HN 0.218 nan 8.230 nan 0.000 0.437 503 Y N -1.026 119.377 120.300 0.171 0.000 2.145 503 Y HA -0.339 4.211 4.550 -0.001 0.000 0.286 503 Y C 2.374 178.485 175.900 0.352 0.000 1.145 503 Y CA 2.238 60.453 58.100 0.192 0.000 1.148 503 Y CB -0.362 38.282 38.460 0.307 0.000 0.981 503 Y HN 0.296 nan 8.280 nan 0.000 0.507 504 F N 1.123 121.424 119.950 0.585 0.000 2.102 504 F HA -0.198 4.329 4.527 0.000 0.000 0.298 504 F C 2.373 178.334 175.800 0.268 0.000 1.105 504 F CA 2.102 60.398 58.000 0.494 0.000 1.239 504 F CB -0.484 38.823 39.000 0.511 0.000 0.991 504 F HN 0.145 nan 8.300 nan 0.000 0.474 505 E N 0.614 121.004 120.200 0.317 0.000 2.077 505 E HA -0.253 4.097 4.350 -0.001 0.000 0.193 505 E C 2.382 178.982 176.600 -0.002 0.000 0.989 505 E CA 1.695 58.165 56.400 0.116 0.000 0.800 505 E CB -0.417 29.347 29.700 0.107 0.000 0.746 505 E HN 0.412 nan 8.360 nan 0.000 0.452 506 R N -0.343 120.149 120.500 -0.013 0.000 2.081 506 R HA -0.080 4.259 4.340 -0.001 0.000 0.235 506 R C 2.492 178.830 176.300 0.063 0.000 1.131 506 R CA 1.491 57.550 56.100 -0.069 0.000 0.960 506 R CB -0.578 29.507 30.300 -0.359 0.000 0.856 506 R HN 0.202 nan 8.270 nan 0.000 0.436 507 S N 0.022 115.801 115.700 0.132 0.000 2.368 507 S HA -0.100 4.369 4.470 -0.001 0.000 0.225 507 S C 1.923 176.484 174.600 -0.065 0.000 1.030 507 S CA 0.944 59.149 58.200 0.008 0.000 0.999 507 S CB -0.103 63.161 63.200 0.107 0.000 0.844 507 S HN 0.336 nan 8.310 nan 0.000 0.459 508 R N 0.703 121.088 120.500 -0.190 0.000 2.092 508 R HA 0.008 4.348 4.340 -0.001 0.000 0.231 508 R C 2.492 178.744 176.300 -0.081 0.000 1.119 508 R CA 1.246 57.231 56.100 -0.192 0.000 0.970 508 R CB -0.794 29.337 30.300 -0.282 0.000 0.864 508 R HN 0.617 nan 8.270 nan 0.000 0.440 509 Q N 0.525 120.294 119.800 -0.052 0.000 2.181 509 Q HA -0.088 4.251 4.340 -0.001 0.000 0.205 509 Q C 2.159 178.152 176.000 -0.012 0.000 0.980 509 Q CA 1.073 56.860 55.803 -0.026 0.000 0.862 509 Q CB -0.145 28.579 28.738 -0.024 0.000 0.905 509 Q HN 0.303 nan 8.270 nan 0.000 0.429 510 L N 0.214 121.437 121.223 0.000 0.000 2.362 510 L HA -0.184 4.156 4.340 -0.001 0.000 0.219 510 L C 1.715 178.589 176.870 0.007 0.000 1.134 510 L CA 0.965 55.815 54.840 0.017 0.000 0.807 510 L CB -0.053 42.035 42.059 0.047 0.000 0.927 510 L HN 0.270 nan 8.230 nan 0.000 0.447 511 Q N -1.075 118.720 119.800 -0.008 0.000 2.282 511 Q HA 0.138 4.477 4.340 -0.001 0.000 0.206 511 Q C 0.237 176.228 176.000 -0.015 0.000 0.878 511 Q CA 0.125 55.919 55.803 -0.015 0.000 0.944 511 Q CB 0.804 29.526 28.738 -0.027 0.000 1.100 511 Q HN 0.354 nan 8.270 nan 0.000 0.509 512 K N 0.000 120.391 120.400 -0.014 0.000 2.780 512 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 512 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 512 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 512 K HN 0.000 nan 8.250 nan 0.000 0.543