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 2w7t_1_A DATA FIRST_RESID 324 DATA SEQUENCE TVRIAFVGKY LQDAGDTYFS VLQCFEHCQI ALQVRLDILY VDSEELEGPN DATA SEQUENCE ADEARKALLG CDGIFVPGGF GNRGVDGKCA AAQVARMNNI PYFGVXLGMQ DATA SEQUENCE VAVIELSRNV VGWSDANSEE FNKESTHQVV RIMDCDRNKM GANMHLGACD DATA SEQUENCE VYIVEKSSIM AKIYSKSNIV VERHRHRYEV NTAYFEDLRK AGLCISAVTD DATA SEQUENCE PTFSSRCRVE AVENPSLRFF LAVQFHPEFI STPMDPAPTY LSFMAAAAKK DATA SEQUENCE DYVWPQKCSQ RRLK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 324 T C 0.000 174.663 174.700 -0.061 0.000 1.109 324 T CA 0.000 62.071 62.100 -0.048 0.000 1.349 324 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 325 V N 3.128 122.995 119.914 -0.079 0.000 2.328 325 V HA 0.520 4.640 4.120 -0.001 0.000 0.278 325 V C 0.543 176.572 176.094 -0.108 0.000 1.021 325 V CA -0.852 61.386 62.300 -0.102 0.000 0.838 325 V CB 1.030 32.773 31.823 -0.133 0.000 0.999 325 V HN 0.852 nan 8.190 nan 0.000 0.447 326 R N 5.293 125.739 120.500 -0.090 0.000 2.242 326 R HA 0.462 4.802 4.340 -0.001 0.000 0.334 326 R C -0.794 175.457 176.300 -0.082 0.000 1.071 326 R CA -0.260 55.792 56.100 -0.080 0.000 0.922 326 R CB 0.506 30.777 30.300 -0.048 0.000 1.023 326 R HN 0.496 nan 8.270 nan 0.000 0.458 327 I N 2.628 123.137 120.570 -0.102 0.000 2.362 327 I HA 0.259 4.429 4.170 -0.001 0.000 0.289 327 I C 0.492 176.594 176.117 -0.025 0.000 0.994 327 I CA -0.990 60.281 61.300 -0.049 0.000 1.158 327 I CB 1.479 39.433 38.000 -0.077 0.000 1.315 327 I HN 0.588 nan 8.210 nan 0.000 0.451 328 A N 6.952 129.804 122.820 0.054 0.000 2.396 328 A HA 0.333 4.653 4.320 -0.001 0.000 0.279 328 A C -0.723 176.928 177.584 0.112 0.000 1.165 328 A CA -0.074 51.999 52.037 0.059 0.000 0.824 328 A CB -0.235 18.806 19.000 0.068 0.000 1.100 328 A HN 0.587 nan 8.150 nan 0.000 0.516 329 F N 4.264 124.160 119.950 -0.091 0.000 2.308 329 F HA 0.453 4.980 4.527 -0.001 0.000 0.370 329 F C -0.328 175.434 175.800 -0.063 0.000 1.100 329 F CA -0.553 57.418 58.000 -0.048 0.000 1.108 329 F CB 1.165 40.024 39.000 -0.234 0.000 1.293 329 F HN 0.283 nan 8.300 nan 0.000 0.478 330 V N 7.072 126.962 119.914 -0.040 0.000 2.320 330 V HA 0.622 4.741 4.120 -0.001 0.000 0.265 330 V C 0.390 176.473 176.094 -0.017 0.000 1.048 330 V CA 0.560 62.845 62.300 -0.025 0.000 0.865 330 V CB 0.136 31.908 31.823 -0.084 0.000 1.043 330 V HN 1.014 nan 8.190 nan 0.000 0.474 331 G N 5.358 114.229 108.800 0.118 0.000 3.420 331 G HA2 0.292 4.251 3.960 -0.001 0.000 0.142 331 G HA3 0.292 4.251 3.960 -0.001 0.000 0.142 331 G C -0.435 174.548 174.900 0.140 0.000 1.209 331 G CA -0.408 44.800 45.100 0.179 0.000 1.454 331 G HN 0.478 nan 8.290 nan 0.000 0.728 332 K N -0.391 120.155 120.400 0.243 0.000 2.395 332 K HA 0.627 4.947 4.320 -0.001 0.000 0.245 332 K C -1.457 175.188 176.600 0.075 0.000 1.017 332 K CA -0.844 55.499 56.287 0.092 0.000 0.852 332 K CB 1.878 34.478 32.500 0.167 0.000 1.311 332 K HN 0.252 nan 8.250 nan 0.000 0.452 333 Y N 1.253 121.627 120.300 0.123 0.000 2.480 333 Y HA -0.016 4.534 4.550 -0.001 0.000 0.338 333 Y C 1.791 177.670 175.900 -0.034 0.000 1.220 333 Y CA -0.064 58.068 58.100 0.054 0.000 1.430 333 Y CB 0.141 38.624 38.460 0.038 0.000 1.311 333 Y HN 0.502 nan 8.280 nan 0.000 0.575 334 L N 0.597 121.817 121.223 -0.005 0.000 2.034 334 L HA -0.386 3.954 4.340 -0.001 0.000 0.217 334 L C 2.167 179.009 176.870 -0.046 0.000 1.077 334 L CA 1.643 56.374 54.840 -0.183 0.000 0.769 334 L CB -0.391 41.506 42.059 -0.270 0.000 0.890 334 L HN 0.730 nan 8.230 nan 0.000 0.435 335 Q N 0.236 120.040 119.800 0.007 0.000 2.156 335 Q HA -0.261 4.078 4.340 -0.001 0.000 0.211 335 Q C 1.171 177.187 176.000 0.027 0.000 0.995 335 Q CA 2.265 58.076 55.803 0.012 0.000 0.877 335 Q CB -0.331 28.417 28.738 0.017 0.000 0.920 335 Q HN 0.775 nan 8.270 nan 0.000 0.416 336 D N -2.345 118.095 120.400 0.067 0.000 2.440 336 D HA 0.309 4.949 4.640 -0.001 0.000 0.216 336 D C 0.659 176.979 176.300 0.032 0.000 1.150 336 D CA 0.449 54.483 54.000 0.056 0.000 0.832 336 D CB 0.349 41.204 40.800 0.092 0.000 0.992 336 D HN 0.189 nan 8.370 nan 0.000 0.502 337 A N 0.642 123.472 122.820 0.016 0.000 2.081 337 A HA 0.536 4.856 4.320 -0.001 0.000 0.214 337 A C 1.946 179.456 177.584 -0.124 0.000 1.158 337 A CA 0.724 52.724 52.037 -0.060 0.000 0.724 337 A CB -0.630 18.390 19.000 0.032 0.000 0.826 337 A HN 0.396 nan 8.150 nan 0.000 0.463 338 G N 0.943 109.706 108.800 -0.062 0.000 2.574 338 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.301 338 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.301 338 G C 0.303 175.180 174.900 -0.039 0.000 1.166 338 G CA 1.103 46.170 45.100 -0.055 0.000 0.971 338 G HN 1.085 nan 8.290 nan 0.000 0.542 339 D N -1.033 119.342 120.400 -0.041 0.000 2.571 339 D HA 0.358 4.998 4.640 -0.001 0.000 0.239 339 D C 1.552 177.874 176.300 0.037 0.000 1.267 339 D CA 1.120 55.133 54.000 0.022 0.000 0.823 339 D CB -0.169 40.622 40.800 -0.015 0.000 1.056 339 D HN 0.403 nan 8.370 nan 0.000 0.494 340 T N -0.362 114.124 114.554 -0.114 0.000 2.833 340 T HA -0.146 4.203 4.350 -0.001 0.000 0.269 340 T C 0.381 175.051 174.700 -0.051 0.000 1.054 340 T CA 1.101 63.084 62.100 -0.196 0.000 1.135 340 T CB -0.286 68.286 68.868 -0.493 0.000 0.869 340 T HN 0.270 nan 8.240 nan 0.000 0.466 341 Y N -0.212 120.246 120.300 0.262 0.000 2.571 341 Y HA 0.402 4.951 4.550 -0.000 0.000 0.275 341 Y C 1.340 177.408 175.900 0.280 0.000 1.179 341 Y CA -2.193 56.108 58.100 0.334 0.000 1.242 341 Y CB -0.916 37.761 38.460 0.361 0.000 1.126 341 Y HN 0.130 nan 8.280 nan 0.000 0.524 342 F N 0.975 121.065 119.950 0.235 0.000 2.043 342 F HA -0.317 4.209 4.527 -0.000 0.000 0.297 342 F C 2.164 178.069 175.800 0.176 0.000 1.118 342 F CA 2.272 60.371 58.000 0.165 0.000 1.202 342 F CB -0.390 38.670 39.000 0.100 0.000 0.965 342 F HN -0.051 nan 8.300 nan 0.000 0.482 343 S N -0.321 115.456 115.700 0.128 0.000 2.406 343 S HA -0.104 4.365 4.470 -0.001 0.000 0.228 343 S C 2.189 176.776 174.600 -0.021 0.000 1.020 343 S CA 0.964 59.166 58.200 0.004 0.000 0.965 343 S CB -0.489 62.880 63.200 0.283 0.000 0.798 343 S HN 0.265 nan 8.310 nan 0.000 0.488 344 V N 2.386 122.408 119.914 0.179 0.000 2.295 344 V HA -0.161 3.959 4.120 -0.001 0.000 0.246 344 V C 2.166 178.349 176.094 0.147 0.000 1.049 344 V CA 1.589 64.016 62.300 0.212 0.000 1.024 344 V CB -0.662 31.525 31.823 0.607 0.000 0.648 344 V HN 0.445 nan 8.190 nan 0.000 0.447 345 L N -0.747 120.596 121.223 0.200 0.000 2.141 345 L HA -0.200 4.140 4.340 -0.001 0.000 0.209 345 L C 2.669 179.477 176.870 -0.103 0.000 1.094 345 L CA 1.366 56.295 54.840 0.148 0.000 0.763 345 L CB -0.612 41.507 42.059 0.100 0.000 0.908 345 L HN 0.403 nan 8.230 nan 0.000 0.437 346 Q N -0.938 118.657 119.800 -0.342 0.000 2.061 346 Q HA -0.280 4.060 4.340 -0.001 0.000 0.204 346 Q C 2.521 178.020 176.000 -0.834 0.000 0.984 346 Q CA 2.020 57.503 55.803 -0.534 0.000 0.846 346 Q CB -0.434 27.961 28.738 -0.572 0.000 0.902 346 Q HN 0.592 nan 8.270 nan 0.000 0.421 347 C N 0.001 118.879 119.300 -0.704 0.000 2.432 347 C HA -0.163 4.297 4.460 -0.001 0.000 0.277 347 C C 2.441 177.096 174.990 -0.558 0.000 1.249 347 C CA 0.565 59.128 59.018 -0.758 0.000 1.725 347 C CB -1.191 25.984 27.740 -0.942 0.000 2.028 347 C HN 0.479 nan 8.230 nan 0.000 0.477 348 F N 1.117 120.828 119.950 -0.398 0.000 2.154 348 F HA -0.127 4.399 4.527 -0.001 0.000 0.301 348 F C 2.436 178.134 175.800 -0.171 0.000 1.087 348 F CA 2.259 60.140 58.000 -0.199 0.000 1.274 348 F CB -0.582 38.353 39.000 -0.107 0.000 1.009 348 F HN 0.422 nan 8.300 nan 0.000 0.485 349 E N -0.851 119.322 120.200 -0.045 0.000 2.107 349 E HA -0.182 4.167 4.350 -0.001 0.000 0.191 349 E C 2.003 178.606 176.600 0.005 0.000 0.982 349 E CA 1.176 57.551 56.400 -0.041 0.000 0.809 349 E CB -0.189 29.464 29.700 -0.078 0.000 0.756 349 E HN 0.576 nan 8.360 nan 0.000 0.459 350 H N -0.866 118.172 119.070 -0.054 0.000 2.352 350 H HA -0.165 4.391 4.556 -0.001 0.000 0.299 350 H C 2.341 177.628 175.328 -0.069 0.000 1.097 350 H CA 1.235 57.247 56.048 -0.061 0.000 1.311 350 H CB -0.062 29.652 29.762 -0.081 0.000 1.377 350 H HN 0.296 nan 8.280 nan 0.000 0.504 351 C N 0.274 119.592 119.300 0.029 0.000 2.466 351 C HA -0.116 4.344 4.460 -0.001 0.000 0.278 351 C C 2.746 177.710 174.990 -0.042 0.000 1.288 351 C CA 0.761 59.752 59.018 -0.046 0.000 1.722 351 C CB -0.631 27.061 27.740 -0.080 0.000 2.017 351 C HN 0.606 nan 8.230 nan 0.000 0.488 352 Q N 0.461 120.258 119.800 -0.004 0.000 2.096 352 Q HA -0.185 4.154 4.340 -0.001 0.000 0.204 352 Q C 1.979 177.971 176.000 -0.013 0.000 0.982 352 Q CA 1.638 57.435 55.803 -0.009 0.000 0.850 352 Q CB 0.000 28.742 28.738 0.007 0.000 0.901 352 Q HN 0.512 nan 8.270 nan 0.000 0.422 353 I N 0.360 120.933 120.570 0.005 0.000 2.286 353 I HA -0.147 4.023 4.170 -0.001 0.000 0.245 353 I C 2.333 178.450 176.117 -0.000 0.000 1.104 353 I CA 1.272 62.577 61.300 0.008 0.000 1.397 353 I CB -1.764 36.252 38.000 0.027 0.000 1.072 353 I HN 0.212 nan 8.210 nan 0.000 0.417 354 A N 0.291 123.107 122.820 -0.007 0.000 1.969 354 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 354 A C 2.345 179.936 177.584 0.011 0.000 1.169 354 A CA 1.255 53.292 52.037 0.000 0.000 0.635 354 A CB -0.615 18.365 19.000 -0.033 0.000 0.810 354 A HN 0.418 nan 8.150 nan 0.000 0.445 355 L N -2.202 118.996 121.223 -0.041 0.000 2.416 355 L HA 0.040 4.380 4.340 -0.001 0.000 0.216 355 L C 0.259 177.113 176.870 -0.026 0.000 1.098 355 L CA 0.036 54.852 54.840 -0.041 0.000 0.840 355 L CB 0.071 42.067 42.059 -0.105 0.000 0.981 355 L HN 0.303 nan 8.230 nan 0.000 0.462 356 Q N 0.579 120.365 119.800 -0.024 0.000 2.464 356 Q HA -0.132 4.208 4.340 -0.001 0.000 0.304 356 Q C -0.700 175.281 176.000 -0.030 0.000 1.401 356 Q CA 0.739 56.529 55.803 -0.022 0.000 0.806 356 Q CB -2.061 26.667 28.738 -0.016 0.000 1.134 356 Q HN 0.359 nan 8.270 nan 0.000 0.411 357 V N -4.806 115.085 119.914 -0.038 0.000 2.769 357 V HA 0.941 5.060 4.120 -0.001 0.000 0.312 357 V C 0.441 176.509 176.094 -0.043 0.000 1.061 357 V CA -0.458 61.814 62.300 -0.047 0.000 0.931 357 V CB 1.951 33.733 31.823 -0.068 0.000 1.010 357 V HN 0.363 nan 8.190 nan 0.000 0.433 358 R N 3.008 123.482 120.500 -0.043 0.000 2.272 358 R HA 0.609 4.949 4.340 -0.001 0.000 0.334 358 R C -0.542 175.725 176.300 -0.056 0.000 1.117 358 R CA -0.286 55.789 56.100 -0.041 0.000 0.966 358 R CB -0.102 30.177 30.300 -0.036 0.000 1.049 358 R HN 0.934 nan 8.270 nan 0.000 0.477 359 L N 2.215 123.403 121.223 -0.059 0.000 2.360 359 L HA 0.302 4.642 4.340 -0.001 0.000 0.276 359 L C -0.321 176.492 176.870 -0.095 0.000 1.121 359 L CA -0.024 54.764 54.840 -0.086 0.000 0.845 359 L CB 1.659 43.667 42.059 -0.084 0.000 1.143 359 L HN 0.718 nan 8.230 nan 0.000 0.452 360 D N 5.346 125.678 120.400 -0.113 0.000 2.438 360 D HA 0.271 4.911 4.640 -0.001 0.000 0.257 360 D C -0.459 175.740 176.300 -0.168 0.000 1.148 360 D CA -0.253 53.681 54.000 -0.111 0.000 0.902 360 D CB 0.230 40.986 40.800 -0.075 0.000 1.062 360 D HN 0.402 nan 8.370 nan 0.000 0.518 361 I N 3.133 123.551 120.570 -0.253 0.000 2.471 361 I HA 0.101 4.270 4.170 -0.001 0.000 0.286 361 I C -0.039 175.823 176.117 -0.424 0.000 1.079 361 I CA -0.642 60.401 61.300 -0.428 0.000 1.398 361 I CB 0.852 38.413 38.000 -0.731 0.000 1.403 361 I HN 0.200 nan 8.210 nan 0.000 0.530 362 L N 8.422 129.466 121.223 -0.298 0.000 2.268 362 L HA 0.218 4.558 4.340 -0.001 0.000 0.289 362 L C -0.566 176.183 176.870 -0.202 0.000 1.064 362 L CA -0.041 54.699 54.840 -0.166 0.000 0.824 362 L CB -0.290 41.743 42.059 -0.044 0.000 1.202 362 L HN 0.291 nan 8.230 nan 0.000 0.433 363 Y N 3.135 123.456 120.300 0.035 0.000 2.531 363 Y HA 0.331 4.881 4.550 -0.000 0.000 0.347 363 Y C 0.319 176.261 175.900 0.070 0.000 1.024 363 Y CA -0.341 57.779 58.100 0.034 0.000 1.306 363 Y CB 0.456 38.903 38.460 -0.021 0.000 1.149 363 Y HN 0.214 nan 8.280 nan 0.000 0.527 364 V N 3.662 123.662 119.914 0.143 0.000 2.417 364 V HA 0.123 4.243 4.120 -0.001 0.000 0.291 364 V C -0.201 175.822 176.094 -0.119 0.000 1.024 364 V CA -1.120 61.194 62.300 0.023 0.000 0.861 364 V CB 1.683 33.529 31.823 0.039 0.000 0.985 364 V HN 0.594 nan 8.190 nan 0.000 0.436 365 D N 3.453 123.624 120.400 -0.382 0.000 2.346 365 D HA 0.048 4.688 4.640 -0.001 0.000 0.260 365 D C 1.456 177.662 176.300 -0.157 0.000 1.252 365 D CA 0.515 54.267 54.000 -0.413 0.000 0.895 365 D CB 1.478 41.875 40.800 -0.673 0.000 1.097 365 D HN 0.621 nan 8.370 nan 0.000 0.489 366 S N 3.149 118.796 115.700 -0.088 0.000 2.419 366 S HA -0.219 4.251 4.470 -0.001 0.000 0.235 366 S C 1.441 176.012 174.600 -0.047 0.000 1.019 366 S CA 0.865 59.033 58.200 -0.052 0.000 0.982 366 S CB -0.309 62.865 63.200 -0.044 0.000 0.789 366 S HN 0.661 nan 8.310 nan 0.000 0.490 367 E N 0.914 121.085 120.200 -0.048 0.000 2.268 367 E HA -0.087 4.262 4.350 -0.001 0.000 0.195 367 E C 1.735 178.327 176.600 -0.014 0.000 0.995 367 E CA 0.861 57.243 56.400 -0.029 0.000 0.836 367 E CB -0.074 29.616 29.700 -0.017 0.000 0.763 367 E HN 0.564 nan 8.360 nan 0.000 0.491 368 E N 0.238 120.430 120.200 -0.014 0.000 2.418 368 E HA -0.087 4.262 4.350 -0.001 0.000 0.197 368 E C 1.528 178.132 176.600 0.007 0.000 1.026 368 E CA 0.513 56.919 56.400 0.010 0.000 0.862 368 E CB 0.128 29.843 29.700 0.025 0.000 0.799 368 E HN 0.335 nan 8.360 nan 0.000 0.518 369 L N 1.289 122.509 121.223 -0.005 0.000 2.611 369 L HA 0.076 4.415 4.340 -0.001 0.000 0.229 369 L C 0.521 177.386 176.870 -0.008 0.000 1.137 369 L CA 0.092 54.930 54.840 -0.003 0.000 0.901 369 L CB 0.104 42.159 42.059 -0.006 0.000 1.098 369 L HN -0.007 nan 8.230 nan 0.000 0.456 370 E N -0.917 119.277 120.200 -0.009 0.000 2.277 370 E HA 0.740 5.089 4.350 -0.001 0.000 0.266 370 E C 0.006 176.604 176.600 -0.002 0.000 0.901 370 E CA -0.632 55.762 56.400 -0.010 0.000 0.782 370 E CB 2.143 31.831 29.700 -0.019 0.000 1.228 370 E HN -0.021 nan 8.360 nan 0.000 0.424 371 G N 1.551 110.350 108.800 -0.001 0.000 2.631 371 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.504 371 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.504 371 G C -2.137 172.766 174.900 0.005 0.000 1.306 371 G CA -0.485 44.617 45.100 0.003 0.000 0.897 371 G HN 0.497 nan 8.290 nan 0.000 0.520 372 P HA -0.014 nan 4.420 nan 0.000 0.219 372 P C 1.240 178.545 177.300 0.010 0.000 1.146 372 P CA 1.707 64.811 63.100 0.008 0.000 0.808 372 P CB -0.150 31.555 31.700 0.009 0.000 0.779 373 N N -1.113 117.595 118.700 0.012 0.000 2.280 373 N HA 0.159 4.898 4.740 -0.001 0.000 0.192 373 N C 1.487 177.007 175.510 0.016 0.000 1.109 373 N CA 0.262 53.321 53.050 0.015 0.000 0.855 373 N CB -0.141 38.357 38.487 0.019 0.000 0.974 373 N HN 0.011 nan 8.380 nan 0.000 0.482 374 A N 1.074 123.902 122.820 0.013 0.000 2.076 374 A HA -0.208 4.112 4.320 -0.001 0.000 0.220 374 A C 1.604 179.196 177.584 0.014 0.000 1.160 374 A CA 1.362 53.406 52.037 0.012 0.000 0.653 374 A CB -0.218 18.786 19.000 0.006 0.000 0.801 374 A HN 0.172 nan 8.150 nan 0.000 0.455 375 D N -0.146 120.261 120.400 0.013 0.000 2.221 375 D HA -0.149 4.491 4.640 -0.001 0.000 0.204 375 D C 1.797 178.108 176.300 0.018 0.000 0.982 375 D CA 1.403 55.411 54.000 0.014 0.000 0.857 375 D CB -0.247 40.560 40.800 0.011 0.000 0.934 375 D HN 0.687 nan 8.370 nan 0.000 0.475 376 E N 0.644 120.856 120.200 0.020 0.000 2.077 376 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 376 E C 2.101 178.719 176.600 0.030 0.000 0.989 376 E CA 1.163 57.578 56.400 0.025 0.000 0.800 376 E CB -0.015 29.701 29.700 0.027 0.000 0.746 376 E HN 0.203 nan 8.360 nan 0.000 0.452 377 A N 1.131 123.969 122.820 0.030 0.000 1.930 377 A HA -0.099 4.221 4.320 -0.001 0.000 0.215 377 A C 2.020 179.622 177.584 0.030 0.000 1.176 377 A CA 0.872 52.929 52.037 0.033 0.000 0.632 377 A CB -0.243 18.775 19.000 0.029 0.000 0.819 377 A HN 0.036 nan 8.150 nan 0.000 0.445 378 R N -0.387 120.128 120.500 0.025 0.000 2.091 378 R HA -0.137 4.203 4.340 -0.001 0.000 0.238 378 R C 2.214 178.531 176.300 0.029 0.000 1.136 378 R CA 1.435 57.551 56.100 0.026 0.000 0.959 378 R CB -0.203 30.110 30.300 0.021 0.000 0.856 378 R HN 0.268 nan 8.270 nan 0.000 0.437 379 K N 0.891 121.307 120.400 0.027 0.000 2.063 379 K HA -0.107 4.213 4.320 -0.001 0.000 0.208 379 K C 1.909 178.527 176.600 0.029 0.000 1.048 379 K CA 1.685 57.988 56.287 0.026 0.000 0.928 379 K CB -0.271 32.243 32.500 0.023 0.000 0.713 379 K HN 0.181 nan 8.250 nan 0.000 0.442 380 A N 1.403 124.243 122.820 0.033 0.000 1.908 380 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 380 A C 2.360 179.966 177.584 0.036 0.000 1.181 380 A CA 1.373 53.431 52.037 0.035 0.000 0.627 380 A CB -0.567 18.459 19.000 0.043 0.000 0.818 380 A HN 0.305 nan 8.150 nan 0.000 0.445 381 L N -0.679 120.569 121.223 0.041 0.000 2.083 381 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 381 L C 2.429 179.330 176.870 0.052 0.000 1.083 381 L CA 0.944 55.814 54.840 0.051 0.000 0.752 381 L CB -0.621 41.473 42.059 0.058 0.000 0.899 381 L HN 0.384 nan 8.230 nan 0.000 0.433 382 L N -0.276 120.973 121.223 0.043 0.000 2.275 382 L HA -0.098 4.241 4.340 -0.001 0.000 0.215 382 L C 2.206 179.096 176.870 0.034 0.000 1.119 382 L CA 1.018 55.882 54.840 0.041 0.000 0.790 382 L CB -0.747 41.331 42.059 0.033 0.000 0.919 382 L HN 0.310 nan 8.230 nan 0.000 0.443 383 G N -1.496 107.321 108.800 0.029 0.000 3.141 383 G HA2 0.054 4.013 3.960 -0.001 0.000 0.218 383 G HA3 0.054 4.013 3.960 -0.001 0.000 0.218 383 G C 0.316 175.226 174.900 0.016 0.000 1.170 383 G CA -0.282 44.830 45.100 0.020 0.000 0.769 383 G HN 0.230 nan 8.290 nan 0.000 0.546 384 C N 0.261 119.576 119.300 0.025 0.000 2.351 384 C HA 0.374 4.833 4.460 -0.001 0.000 0.359 384 C C 1.168 176.168 174.990 0.016 0.000 1.193 384 C CA -0.657 58.372 59.018 0.018 0.000 2.270 384 C CB 1.673 29.434 27.740 0.035 0.000 2.369 384 C HN 0.441 nan 8.230 nan 0.000 0.553 385 D N 0.148 120.540 120.400 -0.013 0.000 2.305 385 D HA 0.170 4.810 4.640 -0.001 0.000 0.206 385 D C 0.711 176.988 176.300 -0.037 0.000 0.974 385 D CA 0.788 54.766 54.000 -0.036 0.000 0.871 385 D CB 0.349 41.098 40.800 -0.085 0.000 0.947 385 D HN 0.783 nan 8.370 nan 0.000 0.516 386 G N 0.035 108.834 108.800 -0.002 0.000 2.704 386 G HA2 0.602 4.562 3.960 -0.001 0.000 0.293 386 G HA3 0.602 4.562 3.960 -0.001 0.000 0.293 386 G C -1.513 173.555 174.900 0.279 0.000 1.421 386 G CA -0.602 44.571 45.100 0.122 0.000 0.870 386 G HN -0.013 nan 8.290 nan 0.000 0.492 387 I N 0.833 121.652 120.570 0.414 0.000 2.447 387 I HA 0.423 4.593 4.170 -0.001 0.000 0.287 387 I C -1.437 174.699 176.117 0.033 0.000 1.023 387 I CA -0.655 60.789 61.300 0.240 0.000 1.083 387 I CB 2.126 40.262 38.000 0.226 0.000 1.245 387 I HN 0.421 nan 8.210 nan 0.000 0.434 388 F N 7.808 127.626 119.950 -0.220 0.000 2.507 388 F HA 0.691 5.218 4.527 -0.000 0.000 0.325 388 F C -1.173 174.282 175.800 -0.575 0.000 1.116 388 F CA -0.788 56.882 58.000 -0.550 0.000 0.930 388 F CB 1.511 40.353 39.000 -0.263 0.000 1.146 388 F HN 0.028 nan 8.300 nan 0.000 0.447 389 V N 8.428 127.441 119.914 -1.501 0.000 2.349 389 V HA 0.406 4.526 4.120 -0.001 0.000 0.284 389 V C -2.163 173.071 176.094 -1.434 0.000 1.014 389 V CA -1.546 60.046 62.300 -1.180 0.000 0.826 389 V CB 1.113 32.600 31.823 -0.561 0.000 1.009 389 V HN 0.640 nan 8.190 nan 0.000 0.431 390 P HA 0.265 nan 4.420 nan 0.000 0.279 390 P C 0.375 177.507 177.300 -0.280 0.000 1.282 390 P CA -0.093 62.564 63.100 -0.738 0.000 0.788 390 P CB 0.914 32.424 31.700 -0.317 0.000 1.139 391 G N -1.226 107.548 108.800 -0.044 0.000 2.491 391 G HA2 0.449 4.408 3.960 -0.001 0.000 0.238 391 G HA3 0.449 4.408 3.960 -0.001 0.000 0.238 391 G C 0.116 175.150 174.900 0.224 0.000 1.277 391 G CA 0.155 45.327 45.100 0.120 0.000 0.851 391 G HN 0.707 nan 8.290 nan 0.000 0.573 392 G N -0.889 108.042 108.800 0.218 0.000 2.721 392 G HA2 0.604 4.563 3.960 -0.001 0.000 0.296 392 G HA3 0.604 4.563 3.960 -0.001 0.000 0.296 392 G C -1.931 173.151 174.900 0.302 0.000 1.383 392 G CA -0.803 44.448 45.100 0.252 0.000 0.788 392 G HN 0.630 nan 8.290 nan 0.000 0.500 393 F N 0.074 120.093 119.950 0.115 0.000 2.576 393 F HA 0.632 5.159 4.527 -0.001 0.000 0.313 393 F C 0.671 176.533 175.800 0.102 0.000 1.078 393 F CA 0.884 58.956 58.000 0.120 0.000 0.921 393 F CB 1.962 41.021 39.000 0.099 0.000 1.232 393 F HN 1.567 nan 8.300 nan 0.000 0.459 394 G N 4.127 112.716 108.800 -0.352 0.000 2.752 394 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.234 394 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.234 394 G C -0.217 174.667 174.900 -0.027 0.000 1.367 394 G CA 0.141 45.166 45.100 -0.125 0.000 0.879 394 G HN 1.228 nan 8.290 nan 0.000 0.563 395 N N -0.491 118.180 118.700 -0.047 0.000 2.268 395 N HA 0.097 4.837 4.740 -0.001 0.000 0.204 395 N C 0.919 176.281 175.510 -0.246 0.000 1.124 395 N CA 0.268 53.146 53.050 -0.286 0.000 0.838 395 N CB 0.362 38.770 38.487 -0.133 0.000 0.994 395 N HN 0.726 nan 8.380 nan 0.000 0.489 396 R N 1.115 121.548 120.500 -0.111 0.000 2.446 396 R HA 0.231 4.571 4.340 -0.001 0.000 0.314 396 R C 0.523 176.759 176.300 -0.106 0.000 1.003 396 R CA 0.938 56.999 56.100 -0.065 0.000 1.018 396 R CB -0.336 29.970 30.300 0.011 0.000 0.945 396 R HN 0.486 nan 8.270 nan 0.000 0.419 397 G N 2.632 111.366 108.800 -0.109 0.000 2.160 397 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.251 397 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.251 397 G C 0.683 175.493 174.900 -0.151 0.000 1.008 397 G CA 0.220 45.259 45.100 -0.102 0.000 0.724 397 G HN 0.516 nan 8.290 nan 0.000 0.514 398 V N 0.211 119.974 119.914 -0.252 0.000 2.295 398 V HA -0.152 3.968 4.120 -0.001 0.000 0.246 398 V C 2.630 178.619 176.094 -0.175 0.000 1.049 398 V CA 2.635 64.746 62.300 -0.316 0.000 1.024 398 V CB -0.353 31.083 31.823 -0.645 0.000 0.648 398 V HN 0.433 nan 8.190 nan 0.000 0.447 399 D N 0.535 120.854 120.400 -0.135 0.000 2.144 399 D HA -0.103 4.536 4.640 -0.001 0.000 0.199 399 D C 2.184 178.450 176.300 -0.057 0.000 0.984 399 D CA 1.529 55.484 54.000 -0.076 0.000 0.834 399 D CB -0.587 40.179 40.800 -0.056 0.000 0.955 399 D HN 0.461 nan 8.370 nan 0.000 0.465 400 G N 0.617 109.381 108.800 -0.060 0.000 2.408 400 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.217 400 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.217 400 G C 1.600 176.476 174.900 -0.040 0.000 1.150 400 G CA 0.573 45.647 45.100 -0.043 0.000 0.776 400 G HN 0.265 nan 8.290 nan 0.000 0.542 401 K N -0.364 120.000 120.400 -0.060 0.000 2.057 401 K HA -0.033 4.287 4.320 -0.001 0.000 0.206 401 K C 2.602 179.185 176.600 -0.029 0.000 1.050 401 K CA 1.004 57.259 56.287 -0.054 0.000 0.935 401 K CB -0.346 32.103 32.500 -0.085 0.000 0.715 401 K HN 0.303 nan 8.250 nan 0.000 0.439 402 C N 0.869 120.146 119.300 -0.039 0.000 2.413 402 C HA -0.129 4.330 4.460 -0.001 0.000 0.276 402 C C 2.934 177.908 174.990 -0.027 0.000 1.236 402 C CA 0.990 59.990 59.018 -0.030 0.000 1.735 402 C CB -0.962 26.761 27.740 -0.029 0.000 2.031 402 C HN 0.555 nan 8.230 nan 0.000 0.474 403 A N 0.485 123.292 122.820 -0.022 0.000 1.933 403 A HA 0.042 4.361 4.320 -0.001 0.000 0.218 403 A C 2.354 179.940 177.584 0.004 0.000 1.175 403 A CA 2.097 54.127 52.037 -0.012 0.000 0.628 403 A CB -0.822 18.172 19.000 -0.011 0.000 0.814 403 A HN 0.598 nan 8.150 nan 0.000 0.444 404 A N -0.052 122.777 122.820 0.016 0.000 1.877 404 A HA 0.122 4.442 4.320 -0.001 0.000 0.216 404 A C 2.518 180.147 177.584 0.075 0.000 1.186 404 A CA 2.192 54.265 52.037 0.060 0.000 0.620 404 A CB -1.049 17.994 19.000 0.072 0.000 0.822 404 A HN 1.086 nan 8.150 nan 0.000 0.443 405 A N -0.894 121.925 122.820 -0.003 0.000 1.933 405 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 405 A C 2.205 179.740 177.584 -0.081 0.000 1.175 405 A CA 1.820 53.714 52.037 -0.240 0.000 0.628 405 A CB -0.588 18.232 19.000 -0.300 0.000 0.814 405 A HN 0.688 nan 8.150 nan 0.000 0.444 406 Q N -0.151 119.623 119.800 -0.044 0.000 2.050 406 Q HA -0.149 4.191 4.340 -0.001 0.000 0.202 406 Q C 1.969 177.970 176.000 0.001 0.000 0.980 406 Q CA 2.189 57.972 55.803 -0.034 0.000 0.840 406 Q CB -0.269 28.449 28.738 -0.033 0.000 0.898 406 Q HN 0.390 nan 8.270 nan 0.000 0.424 407 V N 1.250 121.178 119.914 0.024 0.000 2.287 407 V HA -0.326 3.793 4.120 -0.001 0.000 0.248 407 V C 2.456 178.599 176.094 0.081 0.000 1.053 407 V CA 1.914 64.243 62.300 0.047 0.000 1.027 407 V CB -1.293 30.563 31.823 0.056 0.000 0.646 407 V HN 0.567 nan 8.190 nan 0.000 0.447 408 A N -0.028 122.866 122.820 0.123 0.000 1.892 408 A HA -0.322 3.998 4.320 -0.001 0.000 0.218 408 A C 2.429 180.138 177.584 0.209 0.000 1.188 408 A CA 2.495 54.653 52.037 0.202 0.000 0.631 408 A CB -0.629 18.535 19.000 0.273 0.000 0.822 408 A HN 0.516 nan 8.150 nan 0.000 0.447 409 R N -0.991 119.602 120.500 0.155 0.000 2.066 409 R HA -0.005 4.334 4.340 -0.001 0.000 0.232 409 R C 2.113 178.414 176.300 0.002 0.000 1.131 409 R CA 1.674 57.794 56.100 0.032 0.000 0.955 409 R CB -0.280 29.924 30.300 -0.161 0.000 0.851 409 R HN 0.550 nan 8.270 nan 0.000 0.432 410 M N 0.261 119.863 119.600 0.002 0.000 2.476 410 M HA -0.049 4.431 4.480 -0.001 0.000 0.262 410 M C 0.631 176.943 176.300 0.020 0.000 1.079 410 M CA 1.080 56.378 55.300 -0.003 0.000 1.104 410 M CB 0.198 32.792 32.600 -0.010 0.000 1.409 410 M HN 0.179 nan 8.290 nan 0.000 0.467 411 N N -0.070 118.660 118.700 0.049 0.000 2.170 411 N HA 0.034 4.774 4.740 -0.001 0.000 0.222 411 N C -0.246 175.310 175.510 0.076 0.000 1.218 411 N CA 0.043 53.126 53.050 0.056 0.000 0.889 411 N CB 0.422 38.943 38.487 0.058 0.000 1.083 411 N HN 0.176 nan 8.380 nan 0.000 0.520 412 N N 1.401 120.159 118.700 0.096 0.000 2.714 412 N HA -0.185 4.555 4.740 -0.001 0.000 0.252 412 N C -1.119 174.478 175.510 0.144 0.000 1.014 412 N CA 0.427 53.551 53.050 0.124 0.000 0.735 412 N CB -1.500 37.039 38.487 0.088 0.000 0.924 412 N HN 0.363 nan 8.380 nan 0.000 0.540 413 I N 0.669 121.342 120.570 0.171 0.000 2.315 413 I HA 0.283 4.453 4.170 -0.001 0.000 0.291 413 I C -1.729 174.550 176.117 0.271 0.000 1.006 413 I CA -2.100 59.307 61.300 0.179 0.000 1.265 413 I CB 1.170 39.263 38.000 0.155 0.000 1.387 413 I HN 0.013 nan 8.210 nan 0.000 0.475 414 P HA -0.141 nan 4.420 nan 0.000 0.261 414 P C -1.368 176.266 177.300 0.557 0.000 1.165 414 P CA 0.638 63.995 63.100 0.428 0.000 0.759 414 P CB 0.073 31.902 31.700 0.215 0.000 0.772 415 Y N 4.601 125.114 120.300 0.356 0.000 2.425 415 Y HA 0.639 5.188 4.550 -0.001 0.000 0.344 415 Y C -1.553 174.265 175.900 -0.137 0.000 0.969 415 Y CA -1.173 56.891 58.100 -0.059 0.000 1.052 415 Y CB 1.159 39.238 38.460 -0.635 0.000 1.215 415 Y HN 0.201 nan 8.280 nan 0.000 0.451 416 F N 5.021 124.171 119.950 -1.334 0.000 2.562 416 F HA 0.759 5.286 4.527 -0.000 0.000 0.319 416 F C -0.591 174.456 175.800 -1.255 0.000 1.154 416 F CA -1.137 56.162 58.000 -1.168 0.000 0.931 416 F CB 1.627 39.747 39.000 -1.467 0.000 1.198 416 F HN 0.627 nan 8.300 nan 0.000 0.444 417 G N 4.507 112.533 108.800 -1.290 0.000 2.452 417 G HA2 0.646 4.606 3.960 -0.001 0.000 0.324 417 G HA3 0.646 4.606 3.960 -0.001 0.000 0.324 417 G C -1.813 172.421 174.900 -1.109 0.000 1.214 417 G CA -0.678 43.768 45.100 -1.090 0.000 0.947 417 G HN 0.621 nan 8.290 nan 0.000 0.478 421 G N 0.619 109.272 108.800 -0.245 0.000 2.442 421 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.219 421 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.219 421 G C 1.363 176.168 174.900 -0.157 0.000 1.141 421 G CA 1.289 46.212 45.100 -0.295 0.000 0.763 421 G HN 0.382 nan 8.290 nan 0.000 0.554 422 M N -0.204 119.284 119.600 -0.188 0.000 2.193 422 M HA -0.008 4.472 4.480 -0.001 0.000 0.265 422 M C 2.742 179.033 176.300 -0.015 0.000 1.071 422 M CA 1.188 56.433 55.300 -0.093 0.000 1.140 422 M CB -0.103 32.406 32.600 -0.152 0.000 1.369 422 M HN 0.258 nan 8.290 nan 0.000 0.423 423 Q N -0.203 119.588 119.800 -0.015 0.000 2.096 423 Q HA -0.192 4.147 4.340 -0.001 0.000 0.204 423 Q C 1.967 178.003 176.000 0.060 0.000 0.982 423 Q CA 2.235 58.064 55.803 0.042 0.000 0.850 423 Q CB -0.563 28.216 28.738 0.068 0.000 0.901 423 Q HN 0.673 nan 8.270 nan 0.000 0.422 424 V N -2.254 117.684 119.914 0.039 0.000 2.626 424 V HA -0.071 4.049 4.120 -0.001 0.000 0.252 424 V C 2.139 178.245 176.094 0.020 0.000 1.067 424 V CA 1.457 63.774 62.300 0.029 0.000 1.081 424 V CB -1.070 30.753 31.823 -0.001 0.000 0.686 424 V HN 0.266 nan 8.190 nan 0.000 0.468 425 A N 0.650 123.493 122.820 0.037 0.000 1.902 425 A HA -0.078 4.242 4.320 -0.001 0.000 0.217 425 A C 2.377 179.973 177.584 0.020 0.000 1.181 425 A CA 2.246 54.313 52.037 0.051 0.000 0.623 425 A CB -0.866 18.252 19.000 0.196 0.000 0.818 425 A HN 0.459 nan 8.150 nan 0.000 0.443 426 V N 0.072 120.011 119.914 0.042 0.000 2.307 426 V HA -0.249 3.871 4.120 -0.001 0.000 0.245 426 V C 2.417 178.537 176.094 0.044 0.000 1.045 426 V CA 2.009 64.337 62.300 0.047 0.000 1.024 426 V CB -0.667 31.211 31.823 0.093 0.000 0.651 426 V HN 0.565 nan 8.190 nan 0.000 0.449 427 I N -0.275 120.329 120.570 0.057 0.000 2.202 427 I HA -0.193 3.977 4.170 -0.001 0.000 0.242 427 I C 2.719 178.845 176.117 0.016 0.000 1.091 427 I CA 1.511 62.848 61.300 0.061 0.000 1.368 427 I CB -0.451 37.596 38.000 0.079 0.000 1.058 427 I HN 0.342 nan 8.210 nan 0.000 0.410 428 E N 1.251 121.444 120.200 -0.011 0.000 2.049 428 E HA -0.283 4.067 4.350 -0.001 0.000 0.198 428 E C 2.233 178.784 176.600 -0.081 0.000 1.007 428 E CA 1.831 58.203 56.400 -0.046 0.000 0.809 428 E CB -0.290 29.373 29.700 -0.061 0.000 0.749 428 E HN 0.327 nan 8.360 nan 0.000 0.450 429 L N 0.843 122.004 121.223 -0.103 0.000 2.093 429 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 429 L C 2.474 179.237 176.870 -0.180 0.000 1.085 429 L CA 1.701 56.447 54.840 -0.157 0.000 0.755 429 L CB -0.501 41.452 42.059 -0.177 0.000 0.904 429 L HN -0.012 nan 8.230 nan 0.000 0.435 430 S N -0.592 115.029 115.700 -0.132 0.000 2.368 430 S HA -0.158 4.312 4.470 -0.001 0.000 0.225 430 S C 2.015 176.512 174.600 -0.172 0.000 1.030 430 S CA 1.337 59.432 58.200 -0.176 0.000 0.999 430 S CB -0.268 62.965 63.200 0.054 0.000 0.844 430 S HN 0.446 nan 8.310 nan 0.000 0.459 431 R N 1.280 121.736 120.500 -0.074 0.000 2.057 431 R HA 0.124 4.464 4.340 -0.001 0.000 0.229 431 R C 1.665 177.904 176.300 -0.101 0.000 1.136 431 R CA 1.256 57.326 56.100 -0.051 0.000 0.952 431 R CB -0.203 30.089 30.300 -0.014 0.000 0.848 431 R HN 0.329 nan 8.270 nan 0.000 0.430 432 N N -0.441 118.191 118.700 -0.113 0.000 2.405 432 N HA -0.008 4.732 4.740 -0.001 0.000 0.175 432 N C 1.400 176.825 175.510 -0.142 0.000 1.051 432 N CA 0.727 53.712 53.050 -0.110 0.000 0.899 432 N CB 0.771 39.204 38.487 -0.090 0.000 1.000 432 N HN 0.037 nan 8.380 nan 0.000 0.451 433 V N -0.313 119.486 119.914 -0.191 0.000 3.090 433 V HA 0.082 4.201 4.120 -0.001 0.000 0.237 433 V C 2.118 178.039 176.094 -0.289 0.000 1.209 433 V CA 0.348 62.522 62.300 -0.210 0.000 1.209 433 V CB 0.287 31.988 31.823 -0.204 0.000 0.971 433 V HN -0.113 nan 8.190 nan 0.000 0.477 434 V N 0.950 120.614 119.914 -0.418 0.000 2.548 434 V HA 0.187 4.307 4.120 -0.001 0.000 0.249 434 V C 1.845 177.525 176.094 -0.691 0.000 1.055 434 V CA 1.818 63.705 62.300 -0.687 0.000 1.065 434 V CB -0.577 30.549 31.823 -1.162 0.000 0.681 434 V HN 0.798 nan 8.190 nan 0.000 0.462 435 G N -1.632 106.888 108.800 -0.468 0.000 2.134 435 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.209 435 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.209 435 G C -0.325 174.505 174.900 -0.117 0.000 0.993 435 G CA -0.302 44.648 45.100 -0.250 0.000 0.669 435 G HN 0.372 nan 8.290 nan 0.000 0.519 436 W N 2.388 123.534 121.300 -0.256 0.000 2.226 436 W HA 0.534 5.194 4.660 -0.000 0.000 0.379 436 W C 1.498 177.919 176.519 -0.163 0.000 0.923 436 W CA -0.732 56.401 57.345 -0.354 0.000 1.524 436 W CB -0.281 28.769 29.460 -0.684 0.000 1.552 436 W HN 0.421 nan 8.180 nan 0.000 0.337 437 S N 0.341 116.110 115.700 0.115 0.000 2.400 437 S HA -0.271 4.198 4.470 -0.001 0.000 0.232 437 S C 1.143 175.798 174.600 0.091 0.000 1.025 437 S CA 1.946 60.191 58.200 0.075 0.000 0.993 437 S CB -0.154 63.081 63.200 0.057 0.000 0.808 437 S HN 0.444 nan 8.310 nan 0.000 0.478 438 D N 1.936 122.415 120.400 0.131 0.000 2.325 438 D HA 0.344 4.984 4.640 -0.001 0.000 0.225 438 D C 0.415 176.799 176.300 0.140 0.000 1.096 438 D CA 0.110 54.182 54.000 0.120 0.000 0.844 438 D CB -0.392 40.474 40.800 0.109 0.000 0.925 438 D HN 0.536 nan 8.370 nan 0.000 0.513 439 A N 0.241 123.159 122.820 0.163 0.000 2.520 439 A HA 0.372 4.691 4.320 -0.001 0.000 0.245 439 A C 0.287 177.951 177.584 0.133 0.000 1.072 439 A CA -0.088 52.053 52.037 0.173 0.000 0.761 439 A CB 0.151 19.282 19.000 0.218 0.000 1.004 439 A HN 0.338 nan 8.150 nan 0.000 0.499 440 N N -0.249 118.530 118.700 0.132 0.000 3.106 440 N HA 0.326 5.066 4.740 -0.001 0.000 0.253 440 N C -0.915 174.658 175.510 0.106 0.000 1.506 440 N CA -0.216 52.913 53.050 0.133 0.000 0.876 440 N CB 1.883 40.449 38.487 0.131 0.000 1.452 440 N HN 0.617 nan 8.380 nan 0.000 0.542 441 S N -0.235 115.506 115.700 0.069 0.000 2.580 441 S HA 0.075 4.544 4.470 -0.001 0.000 0.274 441 S C 1.191 175.682 174.600 -0.181 0.000 1.329 441 S CA -0.034 58.089 58.200 -0.128 0.000 1.036 441 S CB 0.622 63.536 63.200 -0.477 0.000 0.919 441 S HN 0.563 nan 8.310 nan 0.000 0.515 442 E N 2.080 122.215 120.200 -0.109 0.000 2.233 442 E HA -0.251 4.099 4.350 -0.001 0.000 0.199 442 E C 1.569 178.051 176.600 -0.197 0.000 1.004 442 E CA 1.621 57.997 56.400 -0.040 0.000 0.819 442 E CB -0.067 29.727 29.700 0.158 0.000 0.738 442 E HN 0.875 nan 8.360 nan 0.000 0.478 443 E N -1.017 118.756 120.200 -0.711 0.000 2.107 443 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 443 E C 1.153 177.413 176.600 -0.567 0.000 0.982 443 E CA 1.039 56.877 56.400 -0.937 0.000 0.809 443 E CB 0.040 28.605 29.700 -1.892 0.000 0.756 443 E HN 0.312 nan 8.360 nan 0.000 0.459 444 F N -0.398 119.455 119.950 -0.162 0.000 2.678 444 F HA 0.275 4.802 4.527 -0.001 0.000 0.291 444 F C 0.656 176.426 175.800 -0.050 0.000 1.123 444 F CA -0.194 57.748 58.000 -0.097 0.000 1.395 444 F CB 0.305 39.247 39.000 -0.096 0.000 1.121 444 F HN -0.111 nan 8.300 nan 0.000 0.592 445 N N 0.199 118.947 118.700 0.080 0.000 2.732 445 N HA 0.203 4.943 4.740 -0.001 0.000 0.247 445 N C 0.610 176.134 175.510 0.022 0.000 1.305 445 N CA 0.397 53.481 53.050 0.057 0.000 0.762 445 N CB 0.788 39.319 38.487 0.072 0.000 1.361 445 N HN 0.041 nan 8.380 nan 0.000 0.545 446 K N 1.286 121.695 120.400 0.015 0.000 2.281 446 K HA -0.071 4.249 4.320 -0.001 0.000 0.203 446 K C 1.113 177.715 176.600 0.004 0.000 1.046 446 K CA 1.507 57.801 56.287 0.011 0.000 0.938 446 K CB -0.464 32.045 32.500 0.014 0.000 0.737 446 K HN 0.733 nan 8.250 nan 0.000 0.458 447 E N 0.396 120.599 120.200 0.005 0.000 2.474 447 E HA 0.045 4.394 4.350 -0.001 0.000 0.194 447 E C 0.388 176.978 176.600 -0.017 0.000 1.041 447 E CA -0.174 56.223 56.400 -0.006 0.000 0.874 447 E CB 0.315 30.015 29.700 -0.000 0.000 0.914 447 E HN 0.406 nan 8.360 nan 0.000 0.498 448 S N 1.223 116.919 115.700 -0.005 0.000 2.558 448 S HA -0.045 4.425 4.470 -0.001 0.000 0.293 448 S C 1.385 175.938 174.600 -0.079 0.000 1.292 448 S CA 0.291 58.484 58.200 -0.013 0.000 1.063 448 S CB 0.748 63.965 63.200 0.027 0.000 0.831 448 S HN 0.321 nan 8.310 nan 0.000 0.499 449 T N 1.857 116.311 114.554 -0.165 0.000 3.129 449 T HA 0.157 4.507 4.350 -0.001 0.000 0.251 449 T C 0.137 174.426 174.700 -0.684 0.000 1.117 449 T CA 0.478 62.351 62.100 -0.379 0.000 1.034 449 T CB -0.404 68.194 68.868 -0.450 0.000 0.968 449 T HN 0.759 nan 8.240 nan 0.000 0.526 450 H N 1.103 120.060 119.070 -0.188 0.000 2.448 450 H HA 0.375 4.931 4.556 -0.000 0.000 0.237 450 H C -0.649 174.651 175.328 -0.047 0.000 1.391 450 H CA -0.587 55.278 56.048 -0.306 0.000 1.477 450 H CB 0.407 29.766 29.762 -0.671 0.000 1.520 450 H HN 0.269 nan 8.280 nan 0.000 0.502 451 Q N 2.279 122.171 119.800 0.154 0.000 2.664 451 Q HA 0.035 4.374 4.340 -0.001 0.000 0.223 451 Q C 1.290 177.466 176.000 0.293 0.000 1.298 451 Q CA -0.316 55.587 55.803 0.166 0.000 0.965 451 Q CB 0.743 29.538 28.738 0.096 0.000 1.510 451 Q HN 0.637 nan 8.270 nan 0.000 0.567 452 V N -0.427 119.664 119.914 0.296 0.000 2.970 452 V HA 0.008 4.128 4.120 -0.001 0.000 0.260 452 V C 0.754 177.017 176.094 0.282 0.000 1.100 452 V CA 0.474 63.007 62.300 0.388 0.000 1.122 452 V CB -0.047 31.960 31.823 0.307 0.000 0.721 452 V HN 0.228 nan 8.190 nan 0.000 0.483 453 V N 2.444 122.474 119.914 0.194 0.000 2.656 453 V HA 0.779 4.899 4.120 -0.001 0.000 0.307 453 V C -0.145 176.055 176.094 0.176 0.000 1.051 453 V CA -0.585 61.813 62.300 0.164 0.000 0.893 453 V CB 1.739 33.625 31.823 0.104 0.000 0.999 453 V HN 0.868 nan 8.190 nan 0.000 0.426 454 R N 3.289 123.929 120.500 0.235 0.000 2.728 454 R HA 0.630 4.970 4.340 -0.001 0.000 0.274 454 R C -1.836 174.547 176.300 0.139 0.000 1.030 454 R CA -1.032 55.222 56.100 0.256 0.000 0.876 454 R CB 1.410 31.779 30.300 0.116 0.000 1.259 454 R HN 0.455 nan 8.270 nan 0.000 0.468 455 I N 2.302 122.852 120.570 -0.033 0.000 2.441 455 I HA 0.161 4.331 4.170 -0.001 0.000 0.287 455 I C 0.774 176.850 176.117 -0.068 0.000 1.049 455 I CA -0.414 60.778 61.300 -0.181 0.000 1.381 455 I CB 1.072 38.883 38.000 -0.316 0.000 1.409 455 I HN 0.398 nan 8.210 nan 0.000 0.523 456 M N 4.746 124.322 119.600 -0.040 0.000 2.248 456 M HA 0.002 4.482 4.480 -0.001 0.000 0.337 456 M C 1.010 177.287 176.300 -0.037 0.000 1.121 456 M CA -0.022 55.261 55.300 -0.028 0.000 1.155 456 M CB 0.398 32.994 32.600 -0.006 0.000 1.514 456 M HN 0.563 nan 8.290 nan 0.000 0.452 457 D N 1.569 121.945 120.400 -0.040 0.000 2.123 457 D HA -0.133 4.507 4.640 -0.001 0.000 0.196 457 D C 1.903 178.184 176.300 -0.032 0.000 0.992 457 D CA 1.593 55.569 54.000 -0.040 0.000 0.833 457 D CB -0.253 40.522 40.800 -0.043 0.000 0.954 457 D HN 0.869 nan 8.370 nan 0.000 0.455 458 C N 0.367 119.654 119.300 -0.022 0.000 2.437 458 C HA 0.004 4.464 4.460 -0.001 0.000 0.283 458 C C 1.605 176.589 174.990 -0.009 0.000 1.424 458 C CA 0.063 59.073 59.018 -0.014 0.000 1.782 458 C CB -0.526 27.210 27.740 -0.006 0.000 1.833 458 C HN 0.054 nan 8.230 nan 0.000 0.532 459 D N 0.099 120.495 120.400 -0.007 0.000 2.349 459 D HA 0.109 4.748 4.640 -0.001 0.000 0.214 459 D C 0.864 177.128 176.300 -0.060 0.000 1.063 459 D CA 0.435 54.424 54.000 -0.018 0.000 0.847 459 D CB -0.038 40.784 40.800 0.036 0.000 0.933 459 D HN 0.600 nan 8.370 nan 0.000 0.513 460 R N 0.875 121.342 120.500 -0.054 0.000 2.604 460 R HA 0.329 4.669 4.340 -0.001 0.000 0.287 460 R C -0.622 175.648 176.300 -0.050 0.000 0.970 460 R CA -0.525 55.537 56.100 -0.063 0.000 0.946 460 R CB 1.265 31.528 30.300 -0.062 0.000 1.127 460 R HN -0.135 nan 8.270 nan 0.000 0.473 461 N N 0.447 119.117 118.700 -0.050 0.000 2.457 461 N HA 0.149 4.888 4.740 -0.001 0.000 0.290 461 N C 0.320 175.810 175.510 -0.033 0.000 1.232 461 N CA -0.504 52.523 53.050 -0.038 0.000 0.852 461 N CB 1.633 40.098 38.487 -0.037 0.000 1.313 461 N HN 0.500 nan 8.380 nan 0.000 0.522 462 K N -0.062 120.323 120.400 -0.026 0.000 2.211 462 K HA -0.017 4.302 4.320 -0.001 0.000 0.203 462 K C 0.886 177.476 176.600 -0.018 0.000 1.050 462 K CA 1.309 57.583 56.287 -0.020 0.000 0.945 462 K CB -0.002 32.488 32.500 -0.017 0.000 0.732 462 K HN 0.367 nan 8.250 nan 0.000 0.451 463 M N 0.308 119.897 119.600 -0.019 0.000 2.492 463 M HA 0.284 4.764 4.480 -0.001 0.000 0.255 463 M C 0.948 177.238 176.300 -0.018 0.000 1.139 463 M CA 0.582 55.873 55.300 -0.015 0.000 1.096 463 M CB 0.633 33.225 32.600 -0.013 0.000 1.360 463 M HN 0.425 nan 8.290 nan 0.000 0.480 464 G N -0.270 108.513 108.800 -0.029 0.000 2.392 464 G HA2 0.601 4.561 3.960 -0.001 0.000 0.260 464 G HA3 0.601 4.561 3.960 -0.001 0.000 0.260 464 G C -2.109 172.754 174.900 -0.062 0.000 1.226 464 G CA -0.107 44.970 45.100 -0.038 0.000 0.913 464 G HN 0.463 nan 8.290 nan 0.000 0.483 465 A N -1.012 121.760 122.820 -0.079 0.000 2.601 465 A HA 0.733 5.053 4.320 -0.001 0.000 0.291 465 A C -0.956 176.546 177.584 -0.138 0.000 1.075 465 A CA -0.689 51.280 52.037 -0.113 0.000 0.671 465 A CB 0.970 19.878 19.000 -0.154 0.000 1.277 465 A HN 0.765 nan 8.150 nan 0.000 0.417 466 N N 0.235 118.822 118.700 -0.189 0.000 2.441 466 N HA 0.324 5.063 4.740 -0.001 0.000 0.251 466 N C -0.410 174.906 175.510 -0.324 0.000 1.242 466 N CA 0.303 53.173 53.050 -0.301 0.000 0.898 466 N CB 0.539 38.730 38.487 -0.494 0.000 1.100 466 N HN 0.656 nan 8.380 nan 0.000 0.443 467 M N 3.468 122.902 119.600 -0.277 0.000 2.055 467 M HA 0.160 4.640 4.480 -0.001 0.000 0.346 467 M C -0.984 175.174 176.300 -0.235 0.000 1.074 467 M CA -0.471 54.724 55.300 -0.175 0.000 1.009 467 M CB -0.068 32.499 32.600 -0.056 0.000 1.423 467 M HN 0.342 nan 8.290 nan 0.000 0.410 468 H N 6.080 125.045 119.070 -0.175 0.000 2.899 468 H HA 0.374 4.930 4.556 -0.001 0.000 0.303 468 H C -0.792 174.513 175.328 -0.039 0.000 1.042 468 H CA 0.306 56.236 56.048 -0.196 0.000 1.479 468 H CB 0.406 29.884 29.762 -0.473 0.000 1.493 468 H HN 0.637 nan 8.280 nan 0.000 0.534 469 L N 1.471 122.771 121.223 0.128 0.000 2.376 469 L HA 0.534 4.874 4.340 -0.001 0.000 0.258 469 L C 0.680 177.667 176.870 0.196 0.000 1.013 469 L CA -0.521 54.428 54.840 0.181 0.000 0.822 469 L CB 2.364 44.481 42.059 0.096 0.000 1.388 469 L HN 0.930 nan 8.230 nan 0.000 0.413 470 G N 0.815 109.752 108.800 0.229 0.000 2.698 470 G HA2 0.107 4.067 3.960 -0.001 0.000 0.225 470 G HA3 0.107 4.067 3.960 -0.001 0.000 0.225 470 G C -0.630 174.444 174.900 0.290 0.000 1.345 470 G CA -0.310 44.910 45.100 0.200 0.000 0.871 470 G HN 0.996 nan 8.290 nan 0.000 0.540 471 A N -1.401 121.544 122.820 0.207 0.000 2.322 471 A HA 0.771 5.091 4.320 -0.001 0.000 0.269 471 A C 0.492 178.185 177.584 0.182 0.000 1.094 471 A CA 0.695 52.854 52.037 0.203 0.000 0.807 471 A CB 1.124 20.194 19.000 0.115 0.000 1.047 471 A HN 2.482 nan 8.150 nan 0.000 0.487 472 C N 1.394 120.804 119.300 0.183 0.000 3.090 472 C HA 0.514 4.974 4.460 -0.001 0.000 0.347 472 C C -1.557 173.467 174.990 0.057 0.000 1.147 472 C CA -0.932 58.156 59.018 0.116 0.000 1.305 472 C CB 0.933 28.727 27.740 0.091 0.000 1.692 472 C HN 0.910 nan 8.230 nan 0.000 0.506 473 D N 3.042 123.445 120.400 0.005 0.000 2.383 473 D HA 0.348 4.987 4.640 -0.001 0.000 0.252 473 D C -0.204 176.044 176.300 -0.086 0.000 1.166 473 D CA 0.444 54.386 54.000 -0.097 0.000 0.879 473 D CB 1.380 42.101 40.800 -0.131 0.000 1.164 473 D HN 0.400 nan 8.370 nan 0.000 0.462 474 V N 4.169 123.960 119.914 -0.205 0.000 2.334 474 V HA 0.168 4.288 4.120 -0.001 0.000 0.281 474 V C -0.540 175.410 176.094 -0.240 0.000 1.016 474 V CA -0.780 61.428 62.300 -0.154 0.000 0.832 474 V CB 0.305 31.977 31.823 -0.251 0.000 0.999 474 V HN 0.375 nan 8.190 nan 0.000 0.439 475 Y N 4.888 125.131 120.300 -0.096 0.000 2.404 475 Y HA 0.464 5.014 4.550 -0.001 0.000 0.344 475 Y C 0.585 176.445 175.900 -0.067 0.000 0.995 475 Y CA -0.360 57.693 58.100 -0.079 0.000 1.201 475 Y CB 0.869 39.288 38.460 -0.068 0.000 1.151 475 Y HN 0.475 nan 8.280 nan 0.000 0.517 476 I N 5.158 125.752 120.570 0.040 0.000 2.337 476 I HA 0.057 4.227 4.170 -0.001 0.000 0.291 476 I C 0.713 176.884 176.117 0.089 0.000 1.046 476 I CA -0.207 61.116 61.300 0.039 0.000 1.324 476 I CB 0.734 38.730 38.000 -0.006 0.000 1.409 476 I HN 0.578 nan 8.210 nan 0.000 0.494 477 V N 1.314 121.292 119.914 0.106 0.000 3.477 477 V HA 0.349 4.469 4.120 -0.001 0.000 0.297 477 V C 0.358 176.517 176.094 0.107 0.000 1.433 477 V CA 0.083 62.468 62.300 0.141 0.000 1.052 477 V CB -0.101 31.863 31.823 0.235 0.000 0.895 477 V HN 0.586 nan 8.190 nan 0.000 0.438 478 E N 1.045 121.288 120.200 0.072 0.000 2.182 478 E HA 0.434 4.783 4.350 -0.001 0.000 0.258 478 E C -0.225 176.392 176.600 0.029 0.000 0.879 478 E CA -0.394 56.030 56.400 0.040 0.000 0.754 478 E CB 2.236 31.951 29.700 0.025 0.000 1.162 478 E HN 0.079 nan 8.360 nan 0.000 0.419 479 K N 0.391 120.805 120.400 0.024 0.000 2.288 479 K HA -0.058 4.262 4.320 -0.001 0.000 0.201 479 K C 1.640 178.246 176.600 0.011 0.000 1.048 479 K CA 0.783 57.082 56.287 0.021 0.000 0.956 479 K CB 0.121 32.634 32.500 0.021 0.000 0.746 479 K HN 0.342 nan 8.250 nan 0.000 0.461 480 S N -0.740 114.963 115.700 0.006 0.000 2.605 480 S HA 0.087 4.556 4.470 -0.001 0.000 0.217 480 S C 0.676 175.271 174.600 -0.008 0.000 0.958 480 S CA -0.418 57.782 58.200 0.000 0.000 0.919 480 S CB -0.390 62.809 63.200 -0.001 0.000 0.780 480 S HN 0.152 nan 8.310 nan 0.000 0.507 481 S N 0.960 116.654 115.700 -0.010 0.000 2.624 481 S HA 0.455 4.925 4.470 -0.001 0.000 0.263 481 S C 1.209 175.782 174.600 -0.045 0.000 1.287 481 S CA -0.794 57.392 58.200 -0.023 0.000 0.990 481 S CB 0.052 63.246 63.200 -0.009 0.000 0.950 481 S HN 0.249 nan 8.310 nan 0.000 0.561 482 I N 0.459 120.983 120.570 -0.076 0.000 2.208 482 I HA -0.204 3.966 4.170 -0.001 0.000 0.245 482 I C 2.540 178.596 176.117 -0.102 0.000 1.097 482 I CA 1.297 62.526 61.300 -0.119 0.000 1.363 482 I CB -0.363 37.503 38.000 -0.224 0.000 1.051 482 I HN 0.600 nan 8.210 nan 0.000 0.413 483 M N 0.475 120.066 119.600 -0.015 0.000 2.073 483 M HA -0.247 4.232 4.480 -0.001 0.000 0.258 483 M C 2.700 179.066 176.300 0.109 0.000 1.070 483 M CA 2.277 57.645 55.300 0.113 0.000 1.103 483 M CB -1.388 31.294 32.600 0.135 0.000 1.321 483 M HN 0.345 nan 8.290 nan 0.000 0.405 484 A N 0.064 122.908 122.820 0.039 0.000 1.927 484 A HA -0.233 4.087 4.320 -0.001 0.000 0.220 484 A C 2.368 179.936 177.584 -0.026 0.000 1.185 484 A CA 2.103 54.154 52.037 0.025 0.000 0.639 484 A CB -0.711 18.296 19.000 0.012 0.000 0.820 484 A HN 0.415 nan 8.150 nan 0.000 0.451 485 K N 0.207 120.541 120.400 -0.110 0.000 2.001 485 K HA -0.105 4.215 4.320 -0.001 0.000 0.208 485 K C 1.981 178.280 176.600 -0.502 0.000 1.048 485 K CA 1.785 57.934 56.287 -0.230 0.000 0.932 485 K CB -0.445 31.915 32.500 -0.233 0.000 0.715 485 K HN 0.717 nan 8.250 nan 0.000 0.437 486 I N -2.384 117.771 120.570 -0.691 0.000 2.830 486 I HA -0.131 4.039 4.170 -0.001 0.000 0.263 486 I C 0.741 176.444 176.117 -0.690 0.000 1.230 486 I CA 0.957 61.544 61.300 -1.189 0.000 1.480 486 I CB -0.333 36.982 38.000 -1.142 0.000 1.095 486 I HN -0.032 nan 8.210 nan 0.000 0.455 487 Y N 2.043 122.215 120.300 -0.214 0.000 2.532 487 Y HA 0.280 4.830 4.550 -0.000 0.000 0.283 487 Y C 1.133 177.013 175.900 -0.033 0.000 1.181 487 Y CA -0.275 57.780 58.100 -0.076 0.000 1.256 487 Y CB -0.181 38.243 38.460 -0.061 0.000 1.112 487 Y HN 0.216 nan 8.280 nan 0.000 0.521 488 S N 0.708 116.436 115.700 0.046 0.000 3.682 488 S HA -0.299 4.171 4.470 -0.001 0.000 0.354 488 S C 0.632 175.273 174.600 0.068 0.000 1.034 488 S CA 0.996 59.242 58.200 0.077 0.000 1.084 488 S CB -1.595 61.676 63.200 0.119 0.000 0.903 488 S HN 0.776 nan 8.310 nan 0.000 0.470 489 K N -1.876 118.555 120.400 0.051 0.000 3.274 489 K HA -0.180 4.139 4.320 -0.001 0.000 0.300 489 K C -0.066 176.558 176.600 0.041 0.000 1.230 489 K CA 0.953 57.266 56.287 0.042 0.000 0.884 489 K CB -1.962 30.560 32.500 0.036 0.000 1.242 489 K HN 0.632 nan 8.250 nan 0.000 0.467 490 S N 1.108 116.838 115.700 0.050 0.000 2.562 490 S HA 0.116 4.586 4.470 -0.001 0.000 0.281 490 S C 1.123 175.713 174.600 -0.018 0.000 1.333 490 S CA -0.668 57.541 58.200 0.016 0.000 1.052 490 S CB 0.800 64.009 63.200 0.015 0.000 0.884 490 S HN 0.183 nan 8.310 nan 0.000 0.506 491 N N 1.069 119.749 118.700 -0.034 0.000 2.395 491 N HA 0.209 4.949 4.740 -0.001 0.000 0.175 491 N C -0.069 175.364 175.510 -0.128 0.000 1.029 491 N CA 0.739 53.770 53.050 -0.032 0.000 0.897 491 N CB 0.147 38.641 38.487 0.011 0.000 0.991 491 N HN 0.520 nan 8.380 nan 0.000 0.441 492 I N 0.983 121.428 120.570 -0.208 0.000 2.499 492 I HA 0.290 4.460 4.170 -0.001 0.000 0.288 492 I C -0.474 175.467 176.117 -0.293 0.000 1.048 492 I CA -1.029 60.048 61.300 -0.372 0.000 1.062 492 I CB 2.391 40.089 38.000 -0.504 0.000 1.238 492 I HN -0.295 nan 8.210 nan 0.000 0.426 493 V N 3.862 123.562 119.914 -0.357 0.000 3.113 493 V HA 0.724 4.844 4.120 -0.001 0.000 0.316 493 V C -0.803 175.107 176.094 -0.307 0.000 1.125 493 V CA -0.707 61.391 62.300 -0.337 0.000 1.026 493 V CB 2.306 33.802 31.823 -0.545 0.000 1.080 493 V HN 0.390 nan 8.190 nan 0.000 0.444 494 V N 2.149 121.927 119.914 -0.227 0.000 2.407 494 V HA 0.638 4.757 4.120 -0.001 0.000 0.291 494 V C -0.360 175.633 176.094 -0.168 0.000 1.018 494 V CA -0.248 61.958 62.300 -0.156 0.000 0.842 494 V CB 1.076 32.857 31.823 -0.070 0.000 0.996 494 V HN 1.024 nan 8.190 nan 0.000 0.426 495 E N 3.551 123.618 120.200 -0.223 0.000 2.339 495 E HA 0.640 4.990 4.350 -0.001 0.000 0.262 495 E C -0.840 175.743 176.600 -0.029 0.000 0.934 495 E CA -0.989 55.264 56.400 -0.244 0.000 0.802 495 E CB 2.874 32.070 29.700 -0.840 0.000 1.275 495 E HN 0.503 nan 8.360 nan 0.000 0.427 496 R N 0.331 120.875 120.500 0.073 0.000 2.668 496 R HA 0.563 4.903 4.340 -0.001 0.000 0.279 496 R C -0.590 175.860 176.300 0.249 0.000 0.976 496 R CA -0.649 55.623 56.100 0.286 0.000 0.978 496 R CB 1.125 31.687 30.300 0.438 0.000 1.133 496 R HN 0.443 nan 8.270 nan 0.000 0.484 497 H N 0.075 119.457 119.070 0.521 0.000 2.797 497 H HA 0.500 5.055 4.556 -0.000 0.000 0.372 497 H C -0.754 174.932 175.328 0.597 0.000 1.168 497 H CA -0.914 55.487 56.048 0.590 0.000 1.163 497 H CB 2.010 32.073 29.762 0.501 0.000 1.778 497 H HN 0.310 nan 8.280 nan 0.000 0.551 498 R N 2.618 123.595 120.500 0.796 0.000 3.107 498 R HA 0.192 4.532 4.340 -0.001 0.000 0.251 498 R C -1.761 174.897 176.300 0.598 0.000 1.818 498 R CA -0.497 55.929 56.100 0.543 0.000 1.228 498 R CB 0.092 30.634 30.300 0.404 0.000 1.459 498 R HN 1.001 nan 8.270 nan 0.000 0.520 499 H N 0.680 119.986 119.070 0.395 0.000 2.948 499 H HA 0.452 5.008 4.556 -0.001 0.000 0.315 499 H C -0.795 174.719 175.328 0.309 0.000 1.360 499 H CA -0.919 55.329 56.048 0.333 0.000 1.125 499 H CB 1.406 31.344 29.762 0.293 0.000 1.844 499 H HN 0.418 nan 8.280 nan 0.000 0.529 500 R N -0.703 120.008 120.500 0.351 0.000 2.561 500 R HA 0.177 4.517 4.340 -0.001 0.000 0.213 500 R C -0.429 175.929 176.300 0.096 0.000 0.885 500 R CA 0.032 56.229 56.100 0.162 0.000 1.002 500 R CB 0.896 31.207 30.300 0.020 0.000 1.432 500 R HN 0.307 nan 8.270 nan 0.000 0.651 501 Y N 1.765 122.195 120.300 0.216 0.000 2.361 501 Y HA 0.298 4.847 4.550 -0.001 0.000 0.332 501 Y C 0.435 176.415 175.900 0.133 0.000 1.101 501 Y CA -0.713 57.459 58.100 0.120 0.000 1.137 501 Y CB 1.276 39.741 38.460 0.008 0.000 1.207 501 Y HN -0.236 nan 8.280 nan 0.000 0.463 502 E N 1.342 121.672 120.200 0.216 0.000 2.281 502 E HA 0.372 4.722 4.350 -0.001 0.000 0.262 502 E C -0.850 175.843 176.600 0.155 0.000 0.933 502 E CA -1.027 55.457 56.400 0.140 0.000 0.809 502 E CB 2.481 32.238 29.700 0.095 0.000 1.242 502 E HN 0.307 nan 8.360 nan 0.000 0.418 503 V N 2.420 122.432 119.914 0.164 0.000 2.694 503 V HA -0.089 4.030 4.120 -0.001 0.000 0.306 503 V C 0.781 177.012 176.094 0.228 0.000 1.054 503 V CA -0.092 62.350 62.300 0.238 0.000 1.161 503 V CB -0.073 31.935 31.823 0.309 0.000 0.916 503 V HN 0.521 nan 8.190 nan 0.000 0.490 504 N N 3.540 122.360 118.700 0.199 0.000 2.420 504 N HA 0.021 4.761 4.740 -0.001 0.000 0.262 504 N C 1.370 176.769 175.510 -0.184 0.000 1.144 504 N CA 0.574 53.634 53.050 0.018 0.000 0.952 504 N CB 1.465 39.967 38.487 0.025 0.000 1.081 504 N HN 0.884 nan 8.380 nan 0.000 0.480 505 T N 1.072 115.340 114.554 -0.477 0.000 2.881 505 T HA -0.118 4.232 4.350 -0.001 0.000 0.270 505 T C 1.668 175.839 174.700 -0.882 0.000 1.068 505 T CA 1.076 62.452 62.100 -1.207 0.000 1.131 505 T CB -0.228 68.190 68.868 -0.751 0.000 0.871 505 T HN 0.428 nan 8.240 nan 0.000 0.479 506 A N 0.351 122.834 122.820 -0.562 0.000 2.125 506 A HA 0.080 4.399 4.320 -0.001 0.000 0.219 506 A C 1.377 178.771 177.584 -0.317 0.000 1.156 506 A CA 0.701 52.451 52.037 -0.479 0.000 0.671 506 A CB -0.777 17.862 19.000 -0.602 0.000 0.794 506 A HN 0.667 nan 8.150 nan 0.000 0.459 507 Y N -2.156 118.160 120.300 0.025 0.000 2.607 507 Y HA 0.281 4.831 4.550 -0.001 0.000 0.266 507 Y C 1.133 177.229 175.900 0.327 0.000 1.178 507 Y CA -1.631 56.613 58.100 0.240 0.000 1.226 507 Y CB -0.422 38.261 38.460 0.372 0.000 1.144 507 Y HN 0.248 nan 8.280 nan 0.000 0.528 508 F N 0.773 120.850 119.950 0.211 0.000 2.126 508 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 508 F C 2.367 178.227 175.800 0.099 0.000 1.096 508 F CA 1.183 59.271 58.000 0.147 0.000 1.255 508 F CB -0.590 38.488 39.000 0.130 0.000 0.997 508 F HN 0.184 nan 8.300 nan 0.000 0.479 509 E N 0.734 121.106 120.200 0.288 0.000 2.051 509 E HA -0.187 4.163 4.350 -0.001 0.000 0.192 509 E C 1.792 178.456 176.600 0.107 0.000 0.991 509 E CA 1.403 57.896 56.400 0.155 0.000 0.799 509 E CB -0.246 29.530 29.700 0.126 0.000 0.748 509 E HN 0.375 nan 8.360 nan 0.000 0.449 510 D N 0.528 121.017 120.400 0.148 0.000 2.123 510 D HA -0.164 4.476 4.640 -0.001 0.000 0.196 510 D C 2.278 178.539 176.300 -0.064 0.000 0.992 510 D CA 0.839 54.846 54.000 0.012 0.000 0.833 510 D CB -0.169 40.636 40.800 0.009 0.000 0.954 510 D HN 0.250 nan 8.370 nan 0.000 0.455 511 L N 0.593 121.839 121.223 0.039 0.000 2.046 511 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 511 L C 2.744 179.587 176.870 -0.046 0.000 1.077 511 L CA 1.051 55.886 54.840 -0.007 0.000 0.747 511 L CB -0.286 41.823 42.059 0.083 0.000 0.896 511 L HN -0.077 nan 8.230 nan 0.000 0.432 512 R N 0.132 120.625 120.500 -0.011 0.000 2.073 512 R HA -0.201 4.139 4.340 -0.001 0.000 0.234 512 R C 2.357 178.619 176.300 -0.062 0.000 1.134 512 R CA 1.427 57.501 56.100 -0.042 0.000 0.952 512 R CB -0.325 29.960 30.300 -0.025 0.000 0.850 512 R HN 0.263 nan 8.270 nan 0.000 0.433 513 K N 0.721 121.086 120.400 -0.057 0.000 2.103 513 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 513 K C 1.714 178.250 176.600 -0.108 0.000 1.048 513 K CA 1.554 57.795 56.287 -0.075 0.000 0.930 513 K CB -0.062 32.395 32.500 -0.071 0.000 0.716 513 K HN 0.177 nan 8.250 nan 0.000 0.444 514 A N -0.245 122.492 122.820 -0.138 0.000 2.235 514 A HA 0.163 4.482 4.320 -0.001 0.000 0.208 514 A C 1.256 178.742 177.584 -0.164 0.000 1.172 514 A CA 1.001 52.936 52.037 -0.169 0.000 0.786 514 A CB -0.237 18.633 19.000 -0.217 0.000 0.804 514 A HN 0.595 nan 8.150 nan 0.000 0.479 515 G N -2.226 106.490 108.800 -0.140 0.000 2.184 515 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.206 515 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.206 515 G C -0.074 174.733 174.900 -0.155 0.000 0.995 515 G CA 0.023 45.036 45.100 -0.144 0.000 0.651 515 G HN 0.477 nan 8.290 nan 0.000 0.511 516 L N 1.585 122.720 121.223 -0.146 0.000 2.349 516 L HA 0.698 5.038 4.340 -0.001 0.000 0.275 516 L C 0.808 177.621 176.870 -0.094 0.000 1.115 516 L CA -0.463 54.297 54.840 -0.132 0.000 0.820 516 L CB 1.219 43.211 42.059 -0.112 0.000 1.135 516 L HN 0.441 nan 8.230 nan 0.000 0.445 517 C N 6.557 125.810 119.300 -0.079 0.000 2.303 517 C HA 0.517 4.977 4.460 -0.001 0.000 0.326 517 C C 0.296 175.253 174.990 -0.054 0.000 1.285 517 C CA -1.051 57.930 59.018 -0.062 0.000 1.675 517 C CB -0.671 27.040 27.740 -0.049 0.000 2.289 517 C HN 0.685 nan 8.230 nan 0.000 0.512 518 I N 6.936 127.466 120.570 -0.066 0.000 2.329 518 I HA 0.129 4.298 4.170 -0.001 0.000 0.295 518 I C 1.387 177.517 176.117 0.021 0.000 1.109 518 I CA 0.314 61.579 61.300 -0.059 0.000 1.297 518 I CB 0.868 38.785 38.000 -0.139 0.000 1.433 518 I HN 0.937 nan 8.210 nan 0.000 0.509 519 S N 4.117 119.829 115.700 0.019 0.000 2.503 519 S HA 0.434 4.904 4.470 -0.001 0.000 0.215 519 S C 0.600 175.235 174.600 0.059 0.000 1.003 519 S CA -0.098 58.127 58.200 0.041 0.000 0.910 519 S CB 0.525 63.740 63.200 0.025 0.000 0.790 519 S HN 0.613 nan 8.310 nan 0.000 0.514 520 A N 0.968 123.818 122.820 0.049 0.000 2.520 520 A HA 0.767 5.087 4.320 -0.001 0.000 0.298 520 A C -0.725 176.865 177.584 0.010 0.000 1.051 520 A CA -0.464 51.603 52.037 0.050 0.000 0.690 520 A CB 1.671 20.719 19.000 0.080 0.000 1.281 520 A HN 1.120 nan 8.150 nan 0.000 0.402 521 V N -1.265 118.644 119.914 -0.009 0.000 3.188 521 V HA 0.784 4.904 4.120 -0.001 0.000 0.305 521 V C 0.640 176.742 176.094 0.013 0.000 1.232 521 V CA 0.138 62.382 62.300 -0.093 0.000 1.043 521 V CB 1.106 32.694 31.823 -0.391 0.000 1.068 521 V HN 1.467 nan 8.190 nan 0.000 0.439 522 T N -2.359 112.187 114.554 -0.013 0.000 3.043 522 T HA 0.115 4.464 4.350 -0.001 0.000 0.263 522 T C 0.349 175.029 174.700 -0.033 0.000 1.094 522 T CA 1.488 63.627 62.100 0.065 0.000 1.127 522 T CB -0.328 68.548 68.868 0.014 0.000 0.905 522 T HN 1.065 nan 8.240 nan 0.000 0.490 523 D N 1.765 122.024 120.400 -0.234 0.000 2.473 523 D HA 0.334 4.974 4.640 -0.001 0.000 0.253 523 D C -2.237 173.775 176.300 -0.480 0.000 1.233 523 D CA -2.468 51.314 54.000 -0.363 0.000 0.908 523 D CB 2.023 42.698 40.800 -0.209 0.000 1.170 523 D HN -0.120 nan 8.370 nan 0.000 0.558 524 P HA -0.062 nan 4.420 nan 0.000 0.239 524 P C 1.027 178.310 177.300 -0.028 0.000 1.184 524 P CA 0.762 63.664 63.100 -0.330 0.000 0.760 524 P CB -0.024 31.469 31.700 -0.345 0.000 0.884 525 T N -5.205 109.320 114.554 -0.049 0.000 3.081 525 T HA 0.053 4.402 4.350 -0.001 0.000 0.250 525 T C 0.630 175.505 174.700 0.292 0.000 1.100 525 T CA -0.297 61.874 62.100 0.118 0.000 1.038 525 T CB -1.114 67.770 68.868 0.027 0.000 0.962 525 T HN -0.053 nan 8.240 nan 0.000 0.516 526 F N 2.374 122.335 119.950 0.018 0.000 3.040 526 F HA -0.241 4.286 4.527 -0.001 0.000 0.298 526 F C 1.109 176.949 175.800 0.068 0.000 0.948 526 F CA 0.285 58.347 58.000 0.104 0.000 1.022 526 F CB -2.599 36.489 39.000 0.146 0.000 1.023 526 F HN 0.535 nan 8.300 nan 0.000 0.742 527 S N -0.532 115.236 115.700 0.114 0.000 2.625 527 S HA 0.317 4.787 4.470 -0.001 0.000 0.258 527 S C 1.538 176.139 174.600 0.002 0.000 1.256 527 S CA -0.084 58.143 58.200 0.045 0.000 0.983 527 S CB 1.193 64.396 63.200 0.006 0.000 1.032 527 S HN 0.647 nan 8.310 nan 0.000 0.572 528 S N -0.033 115.643 115.700 -0.040 0.000 2.474 528 S HA -0.007 4.463 4.470 -0.001 0.000 0.235 528 S C 1.400 175.963 174.600 -0.062 0.000 0.997 528 S CA 0.228 58.379 58.200 -0.081 0.000 0.949 528 S CB -0.547 62.604 63.200 -0.081 0.000 0.766 528 S HN 0.699 nan 8.310 nan 0.000 0.517 529 R N -0.035 120.442 120.500 -0.037 0.000 2.359 529 R HA 0.250 4.589 4.340 -0.001 0.000 0.231 529 R C 0.237 176.522 176.300 -0.027 0.000 0.913 529 R CA -0.071 56.011 56.100 -0.030 0.000 1.075 529 R CB -0.365 29.919 30.300 -0.027 0.000 1.087 529 R HN 0.450 nan 8.270 nan 0.000 0.515 530 C N 2.645 121.936 119.300 -0.014 0.000 2.624 530 C HA 0.192 4.652 4.460 -0.001 0.000 0.397 530 C C 0.423 175.443 174.990 0.050 0.000 1.331 530 C CA -0.447 58.558 59.018 -0.021 0.000 1.716 530 C CB -0.703 27.035 27.740 -0.004 0.000 2.452 530 C HN 0.380 nan 8.230 nan 0.000 0.586 531 R N 4.950 125.448 120.500 -0.003 0.000 2.229 531 R HA 0.483 4.822 4.340 -0.001 0.000 0.328 531 R C -0.578 175.731 176.300 0.014 0.000 1.009 531 R CA -0.594 55.520 56.100 0.024 0.000 0.864 531 R CB 1.181 31.468 30.300 -0.023 0.000 1.085 531 R HN 0.620 nan 8.270 nan 0.000 0.453 532 V N 3.862 123.808 119.914 0.053 0.000 2.508 532 V HA -0.010 4.110 4.120 -0.001 0.000 0.281 532 V C 0.946 177.045 176.094 0.009 0.000 1.041 532 V CA 0.405 62.703 62.300 -0.002 0.000 1.016 532 V CB 1.071 32.890 31.823 -0.006 0.000 0.984 532 V HN 0.821 nan 8.190 nan 0.000 0.478 533 E N 3.009 123.234 120.200 0.041 0.000 2.340 533 E HA 0.360 4.709 4.350 -0.001 0.000 0.198 533 E C 0.468 177.131 176.600 0.103 0.000 0.961 533 E CA 0.574 57.059 56.400 0.142 0.000 0.905 533 E CB 1.288 31.135 29.700 0.245 0.000 0.884 533 E HN 0.754 nan 8.360 nan 0.000 0.491 534 A N 0.857 123.710 122.820 0.055 0.000 2.517 534 A HA 0.549 4.869 4.320 -0.001 0.000 0.297 534 A C -0.685 176.902 177.584 0.006 0.000 1.050 534 A CA -0.666 51.388 52.037 0.029 0.000 0.694 534 A CB 1.411 20.473 19.000 0.104 0.000 1.277 534 A HN -0.028 nan 8.150 nan 0.000 0.400 535 V N -0.696 119.221 119.914 0.005 0.000 2.864 535 V HA 0.961 5.081 4.120 -0.001 0.000 0.314 535 V C -0.652 175.477 176.094 0.060 0.000 1.073 535 V CA -0.666 61.645 62.300 0.017 0.000 0.956 535 V CB 1.651 33.487 31.823 0.023 0.000 1.023 535 V HN 0.955 nan 8.190 nan 0.000 0.435 536 E N 2.045 122.268 120.200 0.040 0.000 2.416 536 E HA 0.450 4.800 4.350 -0.001 0.000 0.273 536 E C -1.445 175.154 176.600 -0.002 0.000 0.935 536 E CA -0.939 55.497 56.400 0.061 0.000 0.784 536 E CB 2.252 31.941 29.700 -0.020 0.000 1.301 536 E HN 0.717 nan 8.360 nan 0.000 0.454 537 N N 2.010 120.705 118.700 -0.007 0.000 2.696 537 N HA 0.210 4.950 4.740 -0.001 0.000 0.246 537 N C -2.162 173.307 175.510 -0.068 0.000 1.057 537 N CA -2.102 50.855 53.050 -0.155 0.000 0.867 537 N CB 1.177 39.385 38.487 -0.464 0.000 1.141 537 N HN 0.212 nan 8.380 nan 0.000 0.517 538 P HA -0.029 nan 4.420 nan 0.000 0.237 538 P C 1.070 178.354 177.300 -0.027 0.000 1.178 538 P CA 0.541 63.619 63.100 -0.036 0.000 0.766 538 P CB 0.139 31.817 31.700 -0.037 0.000 0.876 539 S N -1.021 114.651 115.700 -0.048 0.000 2.474 539 S HA -0.032 4.438 4.470 -0.001 0.000 0.235 539 S C 0.908 175.505 174.600 -0.005 0.000 0.997 539 S CA 0.358 58.536 58.200 -0.035 0.000 0.949 539 S CB -0.967 62.196 63.200 -0.061 0.000 0.766 539 S HN 0.080 nan 8.310 nan 0.000 0.517 540 L N 0.599 121.831 121.223 0.016 0.000 2.334 540 L HA 0.577 4.917 4.340 -0.001 0.000 0.270 540 L C 1.548 178.485 176.870 0.111 0.000 1.018 540 L CA -1.107 53.778 54.840 0.075 0.000 0.811 540 L CB 0.965 43.099 42.059 0.126 0.000 1.271 540 L HN 0.007 nan 8.230 nan 0.000 0.443 541 R N 1.648 122.235 120.500 0.146 0.000 2.096 541 R HA -0.113 4.226 4.340 -0.001 0.000 0.240 541 R C -0.228 176.233 176.300 0.268 0.000 1.139 541 R CA 1.867 58.074 56.100 0.178 0.000 0.952 541 R CB -0.112 30.292 30.300 0.174 0.000 0.854 541 R HN 0.489 nan 8.270 nan 0.000 0.436 542 F N -0.235 119.814 119.950 0.165 0.000 2.915 542 F HA 0.355 4.882 4.527 -0.001 0.000 0.350 542 F C -1.921 174.047 175.800 0.280 0.000 1.248 542 F CA -1.026 57.088 58.000 0.190 0.000 1.084 542 F CB 1.168 40.267 39.000 0.166 0.000 1.391 542 F HN -0.056 nan 8.300 nan 0.000 0.548 543 F N 8.436 128.323 119.950 -0.105 0.000 2.745 543 F HA 0.681 5.208 4.527 -0.001 0.000 0.343 543 F C -2.270 173.451 175.800 -0.132 0.000 1.196 543 F CA -0.861 57.166 58.000 0.045 0.000 1.021 543 F CB 1.110 40.128 39.000 0.029 0.000 1.297 543 F HN 0.370 nan 8.300 nan 0.000 0.486 544 L N 5.688 126.854 121.223 -0.095 0.000 2.455 544 L HA 0.978 5.318 4.340 -0.001 0.000 0.264 544 L C -1.760 175.152 176.870 0.070 0.000 0.968 544 L CA -0.406 54.413 54.840 -0.035 0.000 0.827 544 L CB 2.076 43.984 42.059 -0.253 0.000 1.317 544 L HN 0.595 nan 8.230 nan 0.000 0.407 545 A N 4.123 126.959 122.820 0.027 0.000 2.459 545 A HA 0.786 5.106 4.320 -0.001 0.000 0.296 545 A C -1.380 176.089 177.584 -0.192 0.000 1.039 545 A CA -0.100 51.853 52.037 -0.139 0.000 0.698 545 A CB 1.605 20.579 19.000 -0.043 0.000 1.261 545 A HN 1.458 nan 8.150 nan 0.000 0.405 546 V N 0.638 120.308 119.914 -0.408 0.000 2.960 546 V HA 0.714 4.834 4.120 -0.001 0.000 0.315 546 V C 0.713 176.452 176.094 -0.592 0.000 1.087 546 V CA -0.428 61.530 62.300 -0.571 0.000 0.982 546 V CB 1.639 32.813 31.823 -1.081 0.000 1.039 546 V HN 0.999 nan 8.190 nan 0.000 0.437 547 Q N 2.362 121.884 119.800 -0.464 0.000 2.089 547 Q HA 0.200 4.540 4.340 -0.001 0.000 0.195 547 Q C 0.739 176.533 176.000 -0.342 0.000 0.963 547 Q CA 1.027 56.628 55.803 -0.336 0.000 0.834 547 Q CB -0.277 28.335 28.738 -0.210 0.000 0.906 547 Q HN 0.838 nan 8.270 nan 0.000 0.452 548 F N 0.152 119.966 119.950 -0.228 0.000 2.587 548 F HA 0.179 4.705 4.527 -0.001 0.000 0.327 548 F C 0.080 175.660 175.800 -0.367 0.000 1.232 548 F CA -0.280 57.490 58.000 -0.383 0.000 1.353 548 F CB 0.137 38.830 39.000 -0.510 0.000 1.156 548 F HN 0.020 nan 8.300 nan 0.000 0.599 549 H N 2.233 121.205 119.070 -0.163 0.000 2.724 549 H HA 0.191 4.747 4.556 -0.001 0.000 0.278 549 H C -1.909 173.317 175.328 -0.170 0.000 1.159 549 H CA -1.465 54.319 56.048 -0.440 0.000 1.254 549 H CB 1.092 30.033 29.762 -1.369 0.000 1.412 549 H HN 0.403 nan 8.280 nan 0.000 0.488 550 P HA -0.170 nan 4.420 nan 0.000 0.220 550 P C 1.609 179.096 177.300 0.311 0.000 1.148 550 P CA 0.862 64.234 63.100 0.452 0.000 0.803 550 P CB 0.371 32.433 31.700 0.604 0.000 0.782 551 E N -0.532 119.801 120.200 0.222 0.000 2.333 551 E HA -0.175 4.175 4.350 -0.001 0.000 0.198 551 E C 1.240 178.012 176.600 0.287 0.000 1.007 551 E CA 1.077 57.524 56.400 0.078 0.000 0.845 551 E CB -1.132 28.569 29.700 0.002 0.000 0.766 551 E HN 0.210 nan 8.360 nan 0.000 0.507 552 F N 1.248 121.321 119.950 0.206 0.000 2.451 552 F HA 0.171 4.698 4.527 -0.001 0.000 0.299 552 F C 1.339 177.225 175.800 0.144 0.000 1.101 552 F CA 0.171 58.271 58.000 0.165 0.000 1.436 552 F CB -0.259 38.843 39.000 0.171 0.000 1.074 552 F HN -0.076 nan 8.300 nan 0.000 0.553 553 I N -0.318 120.443 120.570 0.320 0.000 2.537 553 I HA 0.303 4.472 4.170 -0.001 0.000 0.276 553 I C -0.220 176.008 176.117 0.185 0.000 1.063 553 I CA -0.229 61.203 61.300 0.219 0.000 1.144 553 I CB 1.260 39.373 38.000 0.188 0.000 1.252 553 I HN -0.241 nan 8.210 nan 0.000 0.480 554 S N 3.519 119.320 115.700 0.169 0.000 2.563 554 S HA 0.700 5.170 4.470 -0.001 0.000 0.279 554 S C -0.584 174.042 174.600 0.042 0.000 1.155 554 S CA -0.429 57.866 58.200 0.159 0.000 0.928 554 S CB 1.611 64.962 63.200 0.251 0.000 1.107 554 S HN 0.658 nan 8.310 nan 0.000 0.462 555 T N 2.178 116.590 114.554 -0.236 0.000 2.901 555 T HA 0.654 5.003 4.350 -0.001 0.000 0.293 555 T C -2.513 171.688 174.700 -0.832 0.000 1.084 555 T CA -1.907 59.867 62.100 -0.542 0.000 1.008 555 T CB 1.406 70.154 68.868 -0.200 0.000 1.170 555 T HN 0.240 nan 8.240 nan 0.000 0.509 556 P HA -0.072 nan 4.420 nan 0.000 0.216 556 P C 1.444 178.645 177.300 -0.165 0.000 1.150 556 P CA 1.173 64.060 63.100 -0.354 0.000 0.843 556 P CB 0.007 31.619 31.700 -0.146 0.000 0.787 557 M N -2.030 117.487 119.600 -0.140 0.000 2.514 557 M HA 0.070 4.550 4.480 -0.001 0.000 0.258 557 M C 0.218 176.493 176.300 -0.041 0.000 1.119 557 M CA 0.983 56.245 55.300 -0.064 0.000 1.111 557 M CB -0.741 31.833 32.600 -0.044 0.000 1.390 557 M HN -0.144 nan 8.290 nan 0.000 0.475 558 D N 0.987 121.347 120.400 -0.066 0.000 2.552 558 D HA 0.301 4.941 4.640 -0.001 0.000 0.285 558 D C -2.641 173.653 176.300 -0.009 0.000 1.206 558 D CA -1.885 52.108 54.000 -0.012 0.000 0.826 558 D CB 1.443 42.247 40.800 0.005 0.000 1.179 558 D HN 0.007 nan 8.370 nan 0.000 0.508 559 P HA 0.287 nan 4.420 nan 0.000 0.274 559 P C -0.481 176.861 177.300 0.070 0.000 1.231 559 P CA -0.550 62.575 63.100 0.040 0.000 0.790 559 P CB 0.752 32.463 31.700 0.018 0.000 0.951 560 A N 4.519 127.399 122.820 0.099 0.000 2.545 560 A HA 0.147 4.467 4.320 -0.001 0.000 0.253 560 A C -1.270 176.375 177.584 0.102 0.000 1.074 560 A CA -0.476 51.649 52.037 0.146 0.000 0.760 560 A CB -1.097 18.054 19.000 0.251 0.000 1.005 560 A HN 0.417 nan 8.150 nan 0.000 0.506 561 P HA -0.207 nan 4.420 nan 0.000 0.216 561 P C 1.806 179.055 177.300 -0.085 0.000 1.150 561 P CA 2.245 65.332 63.100 -0.022 0.000 0.843 561 P CB -0.162 31.269 31.700 -0.449 0.000 0.787 562 T N -3.440 111.059 114.554 -0.092 0.000 2.622 562 T HA -0.258 4.091 4.350 -0.001 0.000 0.266 562 T C 1.745 176.110 174.700 -0.559 0.000 1.047 562 T CA 1.376 63.344 62.100 -0.220 0.000 1.159 562 T CB -1.673 67.203 68.868 0.013 0.000 0.863 562 T HN 0.046 nan 8.240 nan 0.000 0.422 563 Y N 1.181 121.208 120.300 -0.454 0.000 2.165 563 Y HA 0.040 4.590 4.550 -0.001 0.000 0.286 563 Y C 2.517 178.211 175.900 -0.343 0.000 1.155 563 Y CA 0.915 58.719 58.100 -0.494 0.000 1.164 563 Y CB -0.573 37.648 38.460 -0.399 0.000 0.978 563 Y HN 0.147 nan 8.280 nan 0.000 0.513 564 L N -0.027 121.155 121.223 -0.068 0.000 2.042 564 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 564 L C 2.556 179.345 176.870 -0.135 0.000 1.076 564 L CA 2.272 57.027 54.840 -0.142 0.000 0.749 564 L CB -1.101 40.863 42.059 -0.159 0.000 0.893 564 L HN 0.302 nan 8.230 nan 0.000 0.432 565 S N -1.416 114.309 115.700 0.042 0.000 2.387 565 S HA -0.214 4.255 4.470 -0.001 0.000 0.226 565 S C 2.079 176.429 174.600 -0.416 0.000 1.026 565 S CA 0.960 59.226 58.200 0.111 0.000 0.972 565 S CB -1.236 62.133 63.200 0.281 0.000 0.814 565 S HN 0.435 nan 8.310 nan 0.000 0.477 566 F N 2.221 121.680 119.950 -0.820 0.000 2.075 566 F HA 0.059 4.586 4.527 -0.000 0.000 0.297 566 F C 2.384 177.789 175.800 -0.657 0.000 1.113 566 F CA 1.794 59.081 58.000 -1.188 0.000 1.218 566 F CB -0.582 37.901 39.000 -0.861 0.000 0.984 566 F HN 0.255 nan 8.300 nan 0.000 0.472 567 M N -0.150 119.074 119.600 -0.626 0.000 2.175 567 M HA -0.079 4.401 4.480 -0.001 0.000 0.264 567 M C 2.254 178.301 176.300 -0.421 0.000 1.063 567 M CA 1.717 56.691 55.300 -0.544 0.000 1.119 567 M CB -0.352 32.095 32.600 -0.254 0.000 1.377 567 M HN 0.278 nan 8.290 nan 0.000 0.415 568 A N 0.449 123.061 122.820 -0.347 0.000 1.865 568 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 568 A C 2.310 179.763 177.584 -0.219 0.000 1.191 568 A CA 2.095 53.994 52.037 -0.229 0.000 0.623 568 A CB -1.326 17.589 19.000 -0.141 0.000 0.826 568 A HN 0.631 nan 8.150 nan 0.000 0.444 569 A N -0.252 122.382 122.820 -0.311 0.000 1.908 569 A HA 0.091 4.411 4.320 -0.001 0.000 0.218 569 A C 2.515 179.950 177.584 -0.248 0.000 1.181 569 A CA 2.401 54.286 52.037 -0.252 0.000 0.627 569 A CB -1.065 17.698 19.000 -0.396 0.000 0.818 569 A HN 1.143 nan 8.150 nan 0.000 0.445 570 A N -0.339 122.230 122.820 -0.418 0.000 1.902 570 A HA 0.197 4.516 4.320 -0.001 0.000 0.217 570 A C 2.392 179.843 177.584 -0.221 0.000 1.181 570 A CA 1.938 53.762 52.037 -0.355 0.000 0.623 570 A CB -0.882 17.767 19.000 -0.584 0.000 0.818 570 A HN 1.138 nan 8.150 nan 0.000 0.443 571 A N -1.122 121.568 122.820 -0.216 0.000 2.206 571 A HA 0.180 4.500 4.320 -0.001 0.000 0.211 571 A C 0.981 178.509 177.584 -0.093 0.000 1.158 571 A CA 0.963 52.916 52.037 -0.140 0.000 0.761 571 A CB -0.493 18.426 19.000 -0.135 0.000 0.801 571 A HN 0.541 nan 8.150 nan 0.000 0.473 572 K N -0.930 119.418 120.400 -0.087 0.000 3.125 572 K HA -0.167 4.153 4.320 -0.001 0.000 0.268 572 K C -0.724 175.859 176.600 -0.029 0.000 1.078 572 K CA 1.104 57.365 56.287 -0.042 0.000 0.775 572 K CB -1.627 30.856 32.500 -0.029 0.000 1.253 572 K HN 0.618 nan 8.250 nan 0.000 0.486 573 K N 0.337 120.716 120.400 -0.035 0.000 2.340 573 K HA 0.325 4.645 4.320 -0.001 0.000 0.244 573 K C -0.402 176.207 176.600 0.014 0.000 0.973 573 K CA -1.106 55.171 56.287 -0.017 0.000 0.828 573 K CB 1.710 34.190 32.500 -0.033 0.000 1.226 573 K HN -0.007 nan 8.250 nan 0.000 0.437 574 D N 0.015 120.430 120.400 0.025 0.000 2.432 574 D HA 0.292 4.932 4.640 -0.001 0.000 0.258 574 D C -1.449 174.887 176.300 0.059 0.000 1.146 574 D CA 0.041 54.074 54.000 0.054 0.000 1.015 574 D CB 0.753 41.571 40.800 0.029 0.000 1.107 574 D HN 0.307 nan 8.370 nan 0.000 0.529 575 Y N -0.245 119.947 120.300 -0.180 0.000 2.519 575 Y HA 0.338 4.888 4.550 -0.001 0.000 0.336 575 Y C -1.362 174.228 175.900 -0.516 0.000 1.089 575 Y CA -0.848 56.998 58.100 -0.423 0.000 1.025 575 Y CB 1.390 39.428 38.460 -0.703 0.000 1.318 575 Y HN 0.094 nan 8.280 nan 0.000 0.452 576 V N 5.613 124.892 119.914 -1.059 0.000 2.353 576 V HA 0.078 4.198 4.120 -0.001 0.000 0.264 576 V C -0.725 174.902 176.094 -0.778 0.000 1.049 576 V CA -0.357 61.529 62.300 -0.690 0.000 0.896 576 V CB -0.487 31.058 31.823 -0.464 0.000 1.025 576 V HN 0.655 nan 8.190 nan 0.000 0.475 577 W N 6.906 128.154 121.300 -0.086 0.000 2.218 577 W HA 0.408 5.068 4.660 -0.000 0.000 0.326 577 W C -1.479 175.030 176.519 -0.016 0.000 1.276 577 W CA -1.802 55.561 57.345 0.030 0.000 1.210 577 W CB -0.168 29.338 29.460 0.076 0.000 1.143 577 W HN 0.351 nan 8.180 nan 0.000 0.563 578 P HA -0.075 nan 4.420 nan 0.000 0.271 578 P C 0.406 177.782 177.300 0.127 0.000 1.233 578 P CA 0.137 63.307 63.100 0.118 0.000 0.789 578 P CB 0.842 32.611 31.700 0.115 0.000 0.951 579 Q N -0.264 119.583 119.800 0.078 0.000 2.297 579 Q HA -0.058 4.282 4.340 -0.001 0.000 0.204 579 Q C 0.653 176.696 176.000 0.072 0.000 0.962 579 Q CA 1.383 57.227 55.803 0.069 0.000 0.879 579 Q CB -0.061 28.704 28.738 0.044 0.000 0.947 579 Q HN 0.508 nan 8.270 nan 0.000 0.462 580 K N -0.517 119.929 120.400 0.077 0.000 2.501 580 K HA 0.221 4.540 4.320 -0.001 0.000 0.252 580 K C -1.339 175.317 176.600 0.093 0.000 0.934 580 K CA -0.536 55.795 56.287 0.074 0.000 0.797 580 K CB 1.976 34.508 32.500 0.053 0.000 1.270 580 K HN 0.017 nan 8.250 nan 0.000 0.431 581 C N 3.470 122.831 119.300 0.103 0.000 2.596 581 C HA 0.165 4.624 4.460 -0.001 0.000 0.414 581 C C 0.886 175.938 174.990 0.104 0.000 1.396 581 C CA 0.198 59.293 59.018 0.129 0.000 1.698 581 C CB -0.684 27.149 27.740 0.155 0.000 2.572 581 C HN 0.834 nan 8.230 nan 0.000 0.604 582 S N 4.459 120.225 115.700 0.110 0.000 2.561 582 S HA -0.030 4.440 4.470 -0.001 0.000 0.294 582 S C 1.247 175.891 174.600 0.073 0.000 1.294 582 S CA 0.244 58.495 58.200 0.085 0.000 1.055 582 S CB 0.618 63.870 63.200 0.088 0.000 0.819 582 S HN 0.916 nan 8.310 nan 0.000 0.503 583 Q N 3.335 123.166 119.800 0.053 0.000 2.364 583 Q HA -0.045 4.295 4.340 -0.001 0.000 0.207 583 Q C 2.042 178.067 176.000 0.042 0.000 0.970 583 Q CA 1.084 56.912 55.803 0.040 0.000 0.888 583 Q CB -0.181 28.576 28.738 0.031 0.000 0.951 583 Q HN 0.717 nan 8.270 nan 0.000 0.469 584 R N 0.270 120.801 120.500 0.052 0.000 2.193 584 R HA -0.065 4.275 4.340 -0.001 0.000 0.229 584 R C 1.168 177.506 176.300 0.063 0.000 1.110 584 R CA 0.873 57.007 56.100 0.058 0.000 0.988 584 R CB 0.091 30.430 30.300 0.065 0.000 0.871 584 R HN 0.134 nan 8.270 nan 0.000 0.458 585 R N -0.255 120.287 120.500 0.070 0.000 2.596 585 R HA 0.297 4.637 4.340 -0.001 0.000 0.369 585 R C -0.277 176.024 176.300 0.001 0.000 1.042 585 R CA -0.144 55.989 56.100 0.055 0.000 1.120 585 R CB 0.740 31.129 30.300 0.148 0.000 1.353 585 R HN 0.009 nan 8.270 nan 0.000 0.564 586 L N 0.677 121.903 121.223 0.006 0.000 2.334 586 L HA 0.428 4.768 4.340 -0.001 0.000 0.270 586 L C 0.440 177.295 176.870 -0.025 0.000 1.018 586 L CA -0.932 53.896 54.840 -0.021 0.000 0.811 586 L CB 1.579 43.637 42.059 -0.001 0.000 1.271 586 L HN -0.089 nan 8.230 nan 0.000 0.443 587 K N 0.000 120.374 120.400 -0.043 0.000 2.780 587 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 587 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 587 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 587 K HN 0.000 nan 8.250 nan 0.000 0.543