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 3hkl_1_A DATA FIRST_RESID 314 DATA SEQUENCE KGYcAQYRGE VcDAVLVKDS LVFFNTSYPD PEEAQELLIH TAWNELKAVS DATA SEQUENCE PLcRPAAEAL LcNHLFQEcS PGVLPTPMPI cREYcLAVKE LFcAKEWLAM DATA SEQUENCE EGKTHRGLYR SGMHFLPVPE cSKLPSMHQD PTAcTRLPYL D 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 314 K HA 0.000 nan 4.320 nan 0.000 0.191 314 K C 0.000 176.757 176.600 0.261 0.000 0.988 314 K CA 0.000 56.411 56.287 0.207 0.000 0.838 314 K CB 0.000 32.577 32.500 0.129 0.000 1.064 315 G N -0.142 108.806 108.800 0.245 0.000 2.336 315 G HA2 0.596 4.556 3.960 0.000 0.000 0.286 315 G HA3 0.596 4.556 3.960 0.000 0.000 0.286 315 G C -1.598 173.384 174.900 0.137 0.000 1.269 315 G CA 0.366 45.463 45.100 -0.005 0.000 0.873 315 G HN 1.580 nan 8.290 nan 0.000 0.494 316 Y N -1.987 118.254 120.300 -0.098 0.000 2.605 316 Y HA 0.781 5.331 4.550 0.000 0.000 0.343 316 Y C -0.394 175.593 175.900 0.146 0.000 1.036 316 Y CA -1.701 56.441 58.100 0.070 0.000 1.065 316 Y CB 1.249 39.749 38.460 0.066 0.000 1.288 316 Y HN 0.611 nan 8.280 nan 0.000 0.481 317 c N 2.776 121.591 118.600 0.359 0.000 2.303 317 c HA 0.994 5.565 4.570 0.000 0.000 0.326 317 c C 0.192 174.522 174.090 0.399 0.000 1.285 317 c CA 0.073 56.588 56.329 0.310 0.000 1.675 317 c CB -0.182 42.473 42.510 0.242 0.000 2.289 317 c HN 1.020 nan 8.230 nan 0.000 0.512 318 A N 3.001 126.097 122.820 0.459 0.000 2.588 318 A HA 0.676 4.996 4.320 0.000 0.000 0.290 318 A C -1.313 176.518 177.584 0.412 0.000 1.136 318 A CA -0.612 51.684 52.037 0.430 0.000 0.681 318 A CB 0.733 20.020 19.000 0.479 0.000 1.282 318 A HN 0.784 nan 8.150 nan 0.000 0.421 319 Q N 0.021 119.989 119.800 0.281 0.000 2.364 319 Q HA 0.170 4.510 4.340 0.000 0.000 0.267 319 Q C -1.030 175.165 176.000 0.325 0.000 0.999 319 Q CA 0.156 56.103 55.803 0.240 0.000 0.886 319 Q CB 0.576 29.396 28.738 0.136 0.000 1.243 319 Q HN 0.613 nan 8.270 nan 0.000 0.415 320 Y N 2.270 122.673 120.300 0.171 0.000 2.569 320 Y HA -0.044 4.506 4.550 0.000 0.000 0.332 320 Y C 0.362 176.300 175.900 0.064 0.000 1.120 320 Y CA 0.695 58.880 58.100 0.142 0.000 1.416 320 Y CB 0.327 38.745 38.460 -0.070 0.000 1.210 320 Y HN 0.542 nan 8.280 nan 0.000 0.528 321 R N 4.080 124.288 120.500 -0.486 0.000 2.509 321 R HA 0.239 4.580 4.340 0.000 0.000 0.300 321 R C 0.661 176.596 176.300 -0.609 0.000 0.985 321 R CA 0.183 56.028 56.100 -0.426 0.000 1.092 321 R CB 0.557 30.720 30.300 -0.229 0.000 1.237 321 R HN 0.855 nan 8.270 nan 0.000 0.546 322 G N 0.098 108.101 108.800 -1.329 0.000 2.532 322 G HA2 0.103 4.063 3.960 0.000 0.000 0.291 322 G HA3 0.103 4.063 3.960 0.000 0.000 0.291 322 G C 0.398 175.076 174.900 -0.370 0.000 1.349 322 G CA -0.311 44.323 45.100 -0.777 0.000 1.038 322 G HN -0.009 nan 8.290 nan 0.000 0.518 323 E N -1.239 118.936 120.200 -0.042 0.000 2.372 323 E HA 0.043 4.394 4.350 0.000 0.000 0.201 323 E C 2.659 179.295 176.600 0.060 0.000 0.938 323 E CA 0.182 56.595 56.400 0.022 0.000 0.944 323 E CB 0.360 30.068 29.700 0.014 0.000 0.937 323 E HN 0.192 nan 8.360 nan 0.000 0.495 324 V N 0.680 120.645 119.914 0.084 0.000 2.346 324 V HA -0.164 3.956 4.120 0.000 0.000 0.244 324 V C 1.984 178.094 176.094 0.027 0.000 1.037 324 V CA 1.334 63.618 62.300 -0.026 0.000 1.029 324 V CB -0.200 31.575 31.823 -0.080 0.000 0.663 324 V HN 0.239 nan 8.190 nan 0.000 0.454 325 c N 0.371 118.943 118.600 -0.048 0.000 2.614 325 c HA 0.142 4.712 4.570 0.000 0.000 0.299 325 c C 1.992 175.905 174.090 -0.294 0.000 1.293 325 c CA -0.922 55.221 56.329 -0.310 0.000 1.713 325 c CB -1.599 40.467 42.510 -0.740 0.000 1.890 325 c HN 0.563 nan 8.230 nan 0.000 0.602 326 D N 2.355 122.742 120.400 -0.022 0.000 2.137 326 D HA -0.185 4.455 4.640 0.000 0.000 0.189 326 D C 2.201 178.494 176.300 -0.011 0.000 0.998 326 D CA 2.094 56.121 54.000 0.046 0.000 0.839 326 D CB -0.192 40.661 40.800 0.089 0.000 0.962 326 D HN 0.537 nan 8.370 nan 0.000 0.446 327 A N 0.413 123.232 122.820 -0.001 0.000 2.168 327 A HA 0.013 4.333 4.320 0.000 0.000 0.215 327 A C 2.341 179.921 177.584 -0.005 0.000 1.152 327 A CA 0.566 52.606 52.037 0.006 0.000 0.716 327 A CB -0.046 18.970 19.000 0.025 0.000 0.794 327 A HN 0.159 nan 8.150 nan 0.000 0.465 328 V N -0.393 119.498 119.914 -0.037 0.000 2.825 328 V HA 0.120 4.240 4.120 0.000 0.000 0.246 328 V C 1.125 177.178 176.094 -0.068 0.000 1.068 328 V CA 0.304 62.582 62.300 -0.037 0.000 1.088 328 V CB -0.642 31.158 31.823 -0.038 0.000 0.733 328 V HN 0.417 nan 8.190 nan 0.000 0.468 329 L N 0.149 121.299 121.223 -0.123 0.000 2.456 329 L HA 0.283 4.624 4.340 0.000 0.000 0.257 329 L C 0.017 176.846 176.870 -0.068 0.000 1.162 329 L CA -0.405 54.362 54.840 -0.121 0.000 0.808 329 L CB 0.859 42.794 42.059 -0.207 0.000 1.136 329 L HN -0.054 nan 8.230 nan 0.000 0.466 330 V N 1.130 121.009 119.914 -0.057 0.000 2.599 330 V HA 0.090 4.210 4.120 0.000 0.000 0.300 330 V C 0.843 176.925 176.094 -0.020 0.000 1.034 330 V CA -0.398 61.877 62.300 -0.042 0.000 1.115 330 V CB 0.441 32.237 31.823 -0.046 0.000 0.934 330 V HN 0.823 nan 8.190 nan 0.000 0.485 331 K N 2.974 123.366 120.400 -0.013 0.000 2.451 331 K HA 0.110 4.430 4.320 0.000 0.000 0.280 331 K C 0.697 177.303 176.600 0.010 0.000 1.020 331 K CA 0.349 56.637 56.287 0.001 0.000 1.008 331 K CB -0.556 31.945 32.500 0.002 0.000 0.917 331 K HN 0.950 nan 8.250 nan 0.000 0.478 332 D N -0.050 120.363 120.400 0.022 0.000 2.983 332 D HA -0.167 4.473 4.640 0.000 0.000 0.225 332 D C 0.330 176.651 176.300 0.035 0.000 1.174 332 D CA 1.684 55.702 54.000 0.030 0.000 0.831 332 D CB -1.910 38.905 40.800 0.023 0.000 1.104 332 D HN 0.946 nan 8.370 nan 0.000 0.421 333 S N -0.929 114.791 115.700 0.034 0.000 2.693 333 S HA 0.712 5.182 4.470 0.000 0.000 0.276 333 S C 0.325 174.966 174.600 0.068 0.000 1.192 333 S CA -0.969 57.255 58.200 0.039 0.000 0.994 333 S CB 2.193 65.404 63.200 0.018 0.000 1.012 333 S HN 0.221 nan 8.310 nan 0.000 0.550 334 L N 1.438 122.709 121.223 0.079 0.000 2.334 334 L HA 0.731 5.072 4.340 0.000 0.000 0.275 334 L C -0.171 176.758 176.870 0.097 0.000 1.036 334 L CA -1.130 53.781 54.840 0.120 0.000 0.807 334 L CB 1.702 43.844 42.059 0.138 0.000 1.231 334 L HN 0.736 nan 8.230 nan 0.000 0.438 335 V N -1.140 118.833 119.914 0.098 0.000 3.046 335 V HA 0.535 4.655 4.120 0.000 0.000 0.316 335 V C -0.840 175.156 176.094 -0.163 0.000 1.104 335 V CA -0.896 61.393 62.300 -0.018 0.000 1.006 335 V CB 2.056 33.848 31.823 -0.051 0.000 1.058 335 V HN 0.523 nan 8.190 nan 0.000 0.440 336 F N 2.801 122.535 119.950 -0.361 0.000 2.411 336 F HA 0.754 5.282 4.527 0.000 0.000 0.350 336 F C -0.909 174.516 175.800 -0.624 0.000 1.114 336 F CA -1.131 56.655 58.000 -0.356 0.000 1.135 336 F CB 0.756 39.638 39.000 -0.198 0.000 1.120 336 F HN 0.432 nan 8.300 nan 0.000 0.495 337 F N 5.138 124.467 119.950 -1.034 0.000 2.402 337 F HA 0.268 4.795 4.527 0.000 0.000 0.355 337 F C 0.239 175.331 175.800 -1.180 0.000 1.123 337 F CA -0.968 56.452 58.000 -0.966 0.000 1.021 337 F CB 0.791 39.159 39.000 -1.054 0.000 1.160 337 F HN 0.407 nan 8.300 nan 0.000 0.451 338 N N 2.046 120.440 118.700 -0.510 0.000 2.401 338 N HA 0.006 4.746 4.740 0.000 0.000 0.255 338 N C 0.935 176.431 175.510 -0.022 0.000 1.110 338 N CA 0.135 53.041 53.050 -0.241 0.000 0.949 338 N CB 1.067 39.621 38.487 0.111 0.000 1.110 338 N HN 0.741 nan 8.380 nan 0.000 0.490 339 T N -0.457 114.070 114.554 -0.046 0.000 3.215 339 T HA 0.008 4.358 4.350 0.000 0.000 0.254 339 T C 1.477 176.170 174.700 -0.011 0.000 1.149 339 T CA 0.107 62.236 62.100 0.047 0.000 1.042 339 T CB -0.069 68.859 68.868 0.101 0.000 0.966 339 T HN 0.266 nan 8.240 nan 0.000 0.534 340 S N 0.595 116.222 115.700 -0.121 0.000 2.447 340 S HA 0.057 4.528 4.470 0.000 0.000 0.233 340 S C -0.033 174.382 174.600 -0.307 0.000 1.006 340 S CA 0.393 58.441 58.200 -0.253 0.000 0.957 340 S CB -0.393 62.577 63.200 -0.384 0.000 0.773 340 S HN 0.691 nan 8.310 nan 0.000 0.507 341 Y N 0.990 121.276 120.300 -0.025 0.000 2.308 341 Y HA 0.312 4.862 4.550 0.000 0.000 0.329 341 Y C -1.657 174.247 175.900 0.006 0.000 1.111 341 Y CA -2.660 55.434 58.100 -0.011 0.000 1.179 341 Y CB -0.069 38.396 38.460 0.008 0.000 1.201 341 Y HN -0.033 nan 8.280 nan 0.000 0.483 342 P HA -0.154 nan 4.420 nan 0.000 0.216 342 P C 0.065 177.424 177.300 0.098 0.000 1.150 342 P CA 1.641 64.798 63.100 0.095 0.000 0.837 342 P CB 0.382 32.123 31.700 0.070 0.000 0.786 343 D N -2.231 118.237 120.400 0.112 0.000 2.412 343 D HA 0.164 4.805 4.640 0.000 0.000 0.276 343 D C -2.007 174.338 176.300 0.075 0.000 1.196 343 D CA -2.202 51.842 54.000 0.074 0.000 0.905 343 D CB 0.635 41.457 40.800 0.037 0.000 1.081 343 D HN -0.066 nan 8.370 nan 0.000 0.502 344 P HA -0.082 nan 4.420 nan 0.000 0.217 344 P C 1.005 178.376 177.300 0.119 0.000 1.150 344 P CA 0.959 64.140 63.100 0.135 0.000 0.832 344 P CB 0.508 32.311 31.700 0.172 0.000 0.787 345 E N -0.463 119.778 120.200 0.068 0.000 2.150 345 E HA -0.141 4.209 4.350 0.000 0.000 0.193 345 E C 2.282 178.965 176.600 0.138 0.000 0.985 345 E CA 1.427 57.885 56.400 0.095 0.000 0.814 345 E CB -0.324 29.247 29.700 -0.214 0.000 0.752 345 E HN 0.360 nan 8.360 nan 0.000 0.466 346 E N 1.341 121.571 120.200 0.049 0.000 2.086 346 E HA 0.086 4.436 4.350 0.000 0.000 0.190 346 E C 2.005 178.611 176.600 0.010 0.000 0.975 346 E CA 0.928 57.351 56.400 0.038 0.000 0.813 346 E CB -0.571 29.134 29.700 0.008 0.000 0.768 346 E HN 0.272 nan 8.360 nan 0.000 0.457 347 A N 0.602 123.367 122.820 -0.091 0.000 1.877 347 A HA -0.230 4.090 4.320 0.000 0.000 0.216 347 A C 2.349 179.758 177.584 -0.292 0.000 1.186 347 A CA 1.864 53.737 52.037 -0.274 0.000 0.620 347 A CB -0.360 18.253 19.000 -0.645 0.000 0.822 347 A HN 0.521 nan 8.150 nan 0.000 0.443 348 Q N -1.197 118.450 119.800 -0.255 0.000 2.167 348 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 348 Q C 2.060 178.113 176.000 0.088 0.000 0.970 348 Q CA 1.457 57.109 55.803 -0.252 0.000 0.855 348 Q CB -0.097 28.365 28.738 -0.459 0.000 0.911 348 Q HN 0.744 nan 8.270 nan 0.000 0.438 349 E N 0.730 121.141 120.200 0.353 0.000 2.077 349 E HA -0.191 4.159 4.350 0.000 0.000 0.193 349 E C 1.619 178.439 176.600 0.367 0.000 0.989 349 E CA 0.706 57.395 56.400 0.481 0.000 0.800 349 E CB -0.142 29.777 29.700 0.365 0.000 0.746 349 E HN 0.188 nan 8.360 nan 0.000 0.452 350 L N 0.167 121.508 121.223 0.197 0.000 2.141 350 L HA -0.047 4.293 4.340 0.000 0.000 0.209 350 L C 1.961 178.909 176.870 0.130 0.000 1.094 350 L CA 1.431 56.355 54.840 0.141 0.000 0.763 350 L CB -0.432 41.648 42.059 0.034 0.000 0.908 350 L HN 0.267 nan 8.230 nan 0.000 0.437 351 L N -1.426 119.837 121.223 0.065 0.000 2.017 351 L HA -0.209 4.131 4.340 0.000 0.000 0.208 351 L C 2.441 179.363 176.870 0.086 0.000 1.073 351 L CA 1.158 56.013 54.840 0.025 0.000 0.745 351 L CB -0.562 41.473 42.059 -0.041 0.000 0.894 351 L HN 0.262 nan 8.230 nan 0.000 0.432 352 I N -1.101 119.571 120.570 0.170 0.000 2.394 352 I HA -0.257 3.913 4.170 0.000 0.000 0.251 352 I C 2.584 178.854 176.117 0.256 0.000 1.136 352 I CA 1.434 62.868 61.300 0.223 0.000 1.425 352 I CB -0.460 37.747 38.000 0.346 0.000 1.079 352 I HN 0.213 nan 8.210 nan 0.000 0.425 353 H N -0.011 119.189 119.070 0.217 0.000 2.321 353 H HA -0.122 4.434 4.556 0.000 0.000 0.300 353 H C 2.061 177.485 175.328 0.159 0.000 1.087 353 H CA 2.152 58.309 56.048 0.182 0.000 1.319 353 H CB -0.390 29.433 29.762 0.102 0.000 1.379 353 H HN 0.323 nan 8.280 nan 0.000 0.501 354 T N 0.666 115.351 114.554 0.219 0.000 2.788 354 T HA -0.080 4.271 4.350 0.000 0.000 0.268 354 T C 2.271 177.008 174.700 0.062 0.000 1.044 354 T CA 1.017 63.179 62.100 0.104 0.000 1.139 354 T CB -0.373 68.510 68.868 0.025 0.000 0.867 354 T HN 0.405 nan 8.240 nan 0.000 0.454 355 A N 0.424 123.274 122.820 0.049 0.000 1.933 355 A HA -0.083 4.237 4.320 0.000 0.000 0.218 355 A C 2.018 179.582 177.584 -0.033 0.000 1.175 355 A CA 1.085 53.102 52.037 -0.034 0.000 0.628 355 A CB -1.154 17.817 19.000 -0.050 0.000 0.814 355 A HN 0.664 nan 8.150 nan 0.000 0.444 356 W N 0.324 121.610 121.300 -0.025 0.000 2.421 356 W HA -0.141 4.519 4.660 0.000 0.000 0.270 356 W C 2.094 178.601 176.519 -0.019 0.000 1.233 356 W CA 1.291 58.619 57.345 -0.027 0.000 1.226 356 W CB -0.127 29.311 29.460 -0.037 0.000 1.121 356 W HN 0.485 nan 8.180 nan 0.000 0.579 357 N N 0.405 119.224 118.700 0.200 0.000 2.223 357 N HA -0.191 4.549 4.740 0.000 0.000 0.185 357 N C 1.503 177.039 175.510 0.042 0.000 1.016 357 N CA 1.687 54.808 53.050 0.117 0.000 0.863 357 N CB -0.108 38.422 38.487 0.071 0.000 0.983 357 N HN 0.068 nan 8.380 nan 0.000 0.429 358 E N -0.194 119.988 120.200 -0.030 0.000 2.216 358 E HA 0.056 4.406 4.350 0.000 0.000 0.192 358 E C 2.101 178.617 176.600 -0.140 0.000 0.973 358 E CA 0.036 56.379 56.400 -0.095 0.000 0.851 358 E CB -0.141 29.467 29.700 -0.153 0.000 0.804 358 E HN 0.406 nan 8.360 nan 0.000 0.477 359 L N 1.156 122.247 121.223 -0.220 0.000 2.079 359 L HA -0.195 4.146 4.340 0.000 0.000 0.210 359 L C 2.436 179.180 176.870 -0.210 0.000 1.081 359 L CA 1.254 55.867 54.840 -0.379 0.000 0.752 359 L CB -0.367 41.139 42.059 -0.922 0.000 0.896 359 L HN 0.074 nan 8.230 nan 0.000 0.433 360 K N -0.071 120.333 120.400 0.007 0.000 2.089 360 K HA -0.244 4.077 4.320 0.000 0.000 0.210 360 K C 1.977 178.602 176.600 0.042 0.000 1.048 360 K CA 1.787 58.152 56.287 0.130 0.000 0.926 360 K CB -0.267 32.331 32.500 0.164 0.000 0.714 360 K HN 0.355 nan 8.250 nan 0.000 0.448 361 A N 1.052 123.869 122.820 -0.004 0.000 2.178 361 A HA 0.044 4.365 4.320 0.000 0.000 0.211 361 A C 1.002 178.570 177.584 -0.026 0.000 1.157 361 A CA 0.132 52.162 52.037 -0.011 0.000 0.780 361 A CB -0.156 18.831 19.000 -0.022 0.000 0.828 361 A HN 0.162 nan 8.150 nan 0.000 0.476 362 V N -0.851 119.033 119.914 -0.050 0.000 2.904 362 V HA 0.588 4.708 4.120 0.000 0.000 0.305 362 V C 0.428 176.512 176.094 -0.018 0.000 1.067 362 V CA -0.517 61.758 62.300 -0.042 0.000 1.044 362 V CB 0.976 32.761 31.823 -0.063 0.000 1.050 362 V HN 0.501 nan 8.190 nan 0.000 0.475 363 S N 2.397 118.099 115.700 0.003 0.000 2.579 363 S HA 0.283 4.754 4.470 0.000 0.000 0.275 363 S C -1.689 172.926 174.600 0.025 0.000 1.345 363 S CA -0.438 57.775 58.200 0.021 0.000 1.031 363 S CB 0.423 63.642 63.200 0.032 0.000 0.892 363 S HN 0.759 nan 8.310 nan 0.000 0.529 364 P HA 0.009 nan 4.420 nan 0.000 0.231 364 P C 0.962 178.310 177.300 0.080 0.000 1.158 364 P CA 0.445 63.574 63.100 0.048 0.000 0.763 364 P CB -0.064 31.671 31.700 0.058 0.000 0.805 365 L N -1.340 119.942 121.223 0.098 0.000 2.056 365 L HA -0.133 4.207 4.340 0.000 0.000 0.207 365 L C 2.612 179.602 176.870 0.201 0.000 1.078 365 L CA 1.773 56.713 54.840 0.168 0.000 0.749 365 L CB -1.340 40.797 42.059 0.130 0.000 0.901 365 L HN 0.136 nan 8.230 nan 0.000 0.433 366 c N -1.166 117.500 118.600 0.110 0.000 2.518 366 c HA 0.053 4.623 4.570 0.000 0.000 0.283 366 c C 3.012 177.081 174.090 -0.036 0.000 1.351 366 c CA -0.154 56.230 56.329 0.091 0.000 1.745 366 c CB -0.480 42.086 42.510 0.093 0.000 2.107 366 c HN 0.503 nan 8.230 nan 0.000 0.502 367 R N 1.134 121.590 120.500 -0.074 0.000 2.094 367 R HA -0.118 4.222 4.340 0.000 0.000 0.239 367 R C -0.694 175.440 176.300 -0.278 0.000 1.137 367 R CA 2.476 58.474 56.100 -0.169 0.000 0.943 367 R CB -1.264 28.962 30.300 -0.124 0.000 0.850 367 R HN 0.437 nan 8.270 nan 0.000 0.433 368 P HA -0.036 nan 4.420 nan 0.000 0.219 368 P C 0.686 177.406 177.300 -0.968 0.000 1.150 368 P CA 1.658 64.418 63.100 -0.566 0.000 0.814 368 P CB -0.040 31.320 31.700 -0.567 0.000 0.787 369 A N 0.351 122.578 122.820 -0.988 0.000 1.873 369 A HA -0.016 4.304 4.320 0.000 0.000 0.215 369 A C 2.373 179.768 177.584 -0.315 0.000 1.186 369 A CA 1.964 53.549 52.037 -0.753 0.000 0.616 369 A CB -1.589 17.157 19.000 -0.424 0.000 0.823 369 A HN 0.178 nan 8.150 nan 0.000 0.442 370 A N -0.407 122.313 122.820 -0.166 0.000 1.933 370 A HA -0.200 4.120 4.320 0.000 0.000 0.218 370 A C 2.050 179.597 177.584 -0.060 0.000 1.175 370 A CA 1.836 53.901 52.037 0.045 0.000 0.628 370 A CB -0.538 18.539 19.000 0.129 0.000 0.814 370 A HN 0.672 nan 8.150 nan 0.000 0.444 371 E N -0.128 119.937 120.200 -0.225 0.000 2.072 371 E HA -0.123 4.227 4.350 0.000 0.000 0.191 371 E C 2.204 178.740 176.600 -0.106 0.000 0.985 371 E CA 0.959 57.223 56.400 -0.226 0.000 0.801 371 E CB -0.253 29.285 29.700 -0.269 0.000 0.750 371 E HN 0.528 nan 8.360 nan 0.000 0.452 372 A N 1.303 124.038 122.820 -0.140 0.000 1.883 372 A HA -0.211 4.110 4.320 0.000 0.000 0.217 372 A C 2.152 179.725 177.584 -0.018 0.000 1.186 372 A CA 1.524 53.518 52.037 -0.072 0.000 0.624 372 A CB -0.771 18.185 19.000 -0.074 0.000 0.822 372 A HN 0.382 nan 8.150 nan 0.000 0.444 373 L N -0.386 120.826 121.223 -0.018 0.000 2.017 373 L HA -0.089 4.252 4.340 0.000 0.000 0.208 373 L C 2.341 179.278 176.870 0.111 0.000 1.073 373 L CA 1.718 56.573 54.840 0.026 0.000 0.745 373 L CB -0.602 41.436 42.059 -0.035 0.000 0.894 373 L HN 0.410 nan 8.230 nan 0.000 0.432 374 L N -1.802 119.494 121.223 0.122 0.000 2.056 374 L HA -0.268 4.072 4.340 0.000 0.000 0.207 374 L C 2.618 179.591 176.870 0.171 0.000 1.078 374 L CA 1.327 56.267 54.840 0.166 0.000 0.749 374 L CB -0.656 41.453 42.059 0.084 0.000 0.901 374 L HN 0.374 nan 8.230 nan 0.000 0.433 375 c N -0.234 118.440 118.600 0.123 0.000 2.453 375 c HA -0.127 4.443 4.570 0.000 0.000 0.277 375 c C 2.609 176.802 174.090 0.173 0.000 1.262 375 c CA 0.743 57.170 56.329 0.164 0.000 1.718 375 c CB -1.024 41.510 42.510 0.040 0.000 2.031 375 c HN 0.547 nan 8.230 nan 0.000 0.480 376 N N -0.426 118.329 118.700 0.092 0.000 2.396 376 N HA -0.127 4.614 4.740 0.000 0.000 0.180 376 N C 1.475 177.040 175.510 0.091 0.000 1.028 376 N CA 1.094 54.181 53.050 0.063 0.000 0.893 376 N CB -0.402 38.092 38.487 0.011 0.000 0.967 376 N HN 0.719 nan 8.380 nan 0.000 0.440 377 H N 1.293 120.385 119.070 0.036 0.000 2.307 377 H HA 0.118 4.674 4.556 0.000 0.000 0.303 377 H C 2.086 177.413 175.328 -0.002 0.000 1.073 377 H CA 1.169 57.234 56.048 0.030 0.000 1.338 377 H CB -0.330 29.470 29.762 0.064 0.000 1.389 377 H HN 0.015 nan 8.280 nan 0.000 0.503 378 L N -0.802 120.283 121.223 -0.229 0.000 2.217 378 L HA -0.027 4.313 4.340 0.000 0.000 0.211 378 L C 0.210 176.663 176.870 -0.696 0.000 1.107 378 L CA 0.575 55.128 54.840 -0.478 0.000 0.783 378 L CB 0.021 41.866 42.059 -0.357 0.000 0.919 378 L HN 0.189 nan 8.230 nan 0.000 0.442 379 F N -0.132 119.727 119.950 -0.151 0.000 2.449 379 F HA 0.288 4.815 4.527 0.000 0.000 0.344 379 F C 0.255 175.960 175.800 -0.158 0.000 1.180 379 F CA -0.850 57.027 58.000 -0.205 0.000 1.209 379 F CB 0.236 39.090 39.000 -0.242 0.000 1.440 379 F HN -0.085 nan 8.300 nan 0.000 0.526 380 Q N 1.658 121.445 119.800 -0.021 0.000 2.315 380 Q HA -0.003 4.337 4.340 0.000 0.000 0.289 380 Q C 0.347 176.350 176.000 0.005 0.000 1.044 380 Q CA 0.265 56.059 55.803 -0.015 0.000 0.920 380 Q CB 1.110 29.813 28.738 -0.058 0.000 1.214 380 Q HN 0.534 nan 8.270 nan 0.000 0.392 381 E N 1.539 121.733 120.200 -0.010 0.000 2.384 381 E HA 0.020 4.370 4.350 0.000 0.000 0.266 381 E C -0.968 175.631 176.600 -0.001 0.000 1.012 381 E CA -0.452 55.945 56.400 -0.005 0.000 0.901 381 E CB 0.600 30.285 29.700 -0.025 0.000 0.967 381 E HN 0.563 nan 8.360 nan 0.000 0.435 382 c N 3.958 122.575 118.600 0.029 0.000 2.388 382 c HA 0.244 4.814 4.570 0.000 0.000 0.362 382 c C 0.724 174.827 174.090 0.023 0.000 1.266 382 c CA -0.693 55.660 56.329 0.039 0.000 2.028 382 c CB 0.227 42.793 42.510 0.094 0.000 2.440 382 c HN 0.816 nan 8.230 nan 0.000 0.547 383 S N 3.759 119.465 115.700 0.010 0.000 2.576 383 S HA 0.240 4.711 4.470 0.000 0.000 0.272 383 S C -2.551 172.063 174.600 0.024 0.000 1.352 383 S CA -0.553 57.652 58.200 0.008 0.000 1.021 383 S CB -0.260 62.940 63.200 -0.000 0.000 0.887 383 S HN 0.609 nan 8.310 nan 0.000 0.542 384 P HA 0.548 nan 4.420 nan 0.000 0.272 384 P C 0.446 177.764 177.300 0.029 0.000 1.230 384 P CA 0.682 63.798 63.100 0.026 0.000 0.788 384 P CB 0.086 31.797 31.700 0.018 0.000 0.949 385 G N -0.647 108.174 108.800 0.034 0.000 2.515 385 G HA2 -0.010 3.950 3.960 0.000 0.000 0.686 385 G HA3 -0.010 3.950 3.960 0.000 0.000 0.686 385 G C 0.474 175.402 174.900 0.045 0.000 1.274 385 G CA -0.374 44.747 45.100 0.035 0.000 0.874 385 G HN 0.456 nan 8.290 nan 0.000 0.631 386 V N -1.692 118.247 119.914 0.042 0.000 2.871 386 V HA 0.341 4.461 4.120 0.000 0.000 0.256 386 V C 1.505 177.634 176.094 0.058 0.000 1.082 386 V CA 1.528 63.857 62.300 0.049 0.000 1.105 386 V CB -0.366 31.480 31.823 0.039 0.000 0.713 386 V HN 0.626 nan 8.190 nan 0.000 0.473 387 L N 3.390 124.645 121.223 0.053 0.000 2.603 387 L HA 0.463 4.803 4.340 0.000 0.000 0.242 387 L C -2.177 174.729 176.870 0.059 0.000 1.169 387 L CA -1.350 53.526 54.840 0.060 0.000 1.029 387 L CB 0.994 43.081 42.059 0.047 0.000 1.361 387 L HN 0.292 nan 8.230 nan 0.000 0.439 388 P HA 0.249 nan 4.420 nan 0.000 0.278 388 P C -0.445 176.889 177.300 0.056 0.000 1.258 388 P CA -0.266 62.873 63.100 0.064 0.000 0.811 388 P CB 1.661 33.410 31.700 0.082 0.000 1.063 389 T N 0.542 115.105 114.554 0.015 0.000 2.863 389 T HA 0.486 4.836 4.350 0.000 0.000 0.285 389 T C -2.768 171.879 174.700 -0.088 0.000 1.009 389 T CA -2.572 59.502 62.100 -0.042 0.000 0.989 389 T CB 0.894 69.729 68.868 -0.054 0.000 1.004 389 T HN 0.232 nan 8.240 nan 0.000 0.455 390 P HA 0.175 nan 4.420 nan 0.000 0.267 390 P C -0.552 176.648 177.300 -0.168 0.000 1.209 390 P CA -0.075 62.870 63.100 -0.259 0.000 0.763 390 P CB 0.233 31.549 31.700 -0.641 0.000 0.816 391 M N 6.105 125.646 119.600 -0.098 0.000 2.250 391 M HA 0.307 4.787 4.480 0.000 0.000 0.344 391 M C -1.749 174.515 176.300 -0.060 0.000 1.150 391 M CA -1.747 53.512 55.300 -0.069 0.000 1.147 391 M CB 0.550 33.120 32.600 -0.049 0.000 1.498 391 M HN 0.244 nan 8.290 nan 0.000 0.461 392 P HA 0.208 nan 4.420 nan 0.000 0.276 392 P C -0.807 176.486 177.300 -0.013 0.000 1.252 392 P CA -0.432 62.658 63.100 -0.018 0.000 0.802 392 P CB 0.518 32.210 31.700 -0.013 0.000 1.035 393 I N 0.565 121.140 120.570 0.008 0.000 2.634 393 I HA 0.008 4.178 4.170 0.000 0.000 0.284 393 I C 0.901 177.024 176.117 0.009 0.000 1.124 393 I CA -0.262 61.037 61.300 -0.001 0.000 1.417 393 I CB -0.474 37.538 38.000 0.021 0.000 1.396 393 I HN 0.324 nan 8.210 nan 0.000 0.571 394 c N 6.375 124.985 118.600 0.016 0.000 2.653 394 c HA 0.044 4.614 4.570 0.000 0.000 0.421 394 c C 2.280 176.432 174.090 0.103 0.000 1.334 394 c CA -0.403 55.970 56.329 0.074 0.000 1.885 394 c CB -0.131 42.469 42.510 0.150 0.000 2.645 394 c HN 0.884 nan 8.230 nan 0.000 0.601 395 R N 1.621 122.152 120.500 0.052 0.000 2.113 395 R HA -0.199 4.141 4.340 0.000 0.000 0.244 395 R C 1.666 177.976 176.300 0.016 0.000 1.142 395 R CA 2.269 58.384 56.100 0.025 0.000 0.953 395 R CB -0.097 30.211 30.300 0.014 0.000 0.860 395 R HN 0.826 nan 8.270 nan 0.000 0.438 396 E N -0.534 119.671 120.200 0.008 0.000 2.085 396 E HA -0.193 4.157 4.350 0.000 0.000 0.194 396 E C 1.784 178.307 176.600 -0.129 0.000 0.994 396 E CA 1.817 58.165 56.400 -0.087 0.000 0.801 396 E CB -0.317 29.274 29.700 -0.182 0.000 0.743 396 E HN 0.496 nan 8.360 nan 0.000 0.453 397 Y N -0.539 119.738 120.300 -0.040 0.000 2.200 397 Y HA -0.228 4.323 4.550 0.000 0.000 0.290 397 Y C 2.626 178.490 175.900 -0.059 0.000 1.137 397 Y CA 0.976 59.058 58.100 -0.030 0.000 1.163 397 Y CB -0.659 37.782 38.460 -0.031 0.000 0.988 397 Y HN 0.204 nan 8.280 nan 0.000 0.518 398 c N 0.442 119.080 118.600 0.063 0.000 2.398 398 c HA -0.211 4.359 4.570 0.000 0.000 0.276 398 c C 2.652 176.658 174.090 -0.141 0.000 1.222 398 c CA 1.256 57.541 56.329 -0.072 0.000 1.746 398 c CB -1.334 41.139 42.510 -0.063 0.000 2.039 398 c HN 0.558 nan 8.230 nan 0.000 0.470 399 L N 0.878 122.046 121.223 -0.092 0.000 2.056 399 L HA -0.073 4.267 4.340 0.000 0.000 0.207 399 L C 3.000 179.817 176.870 -0.088 0.000 1.078 399 L CA 1.600 56.379 54.840 -0.102 0.000 0.749 399 L CB -0.772 41.246 42.059 -0.070 0.000 0.901 399 L HN 0.447 nan 8.230 nan 0.000 0.433 400 A N -0.348 122.445 122.820 -0.044 0.000 1.902 400 A HA -0.150 4.170 4.320 0.000 0.000 0.217 400 A C 2.314 179.987 177.584 0.149 0.000 1.181 400 A CA 1.850 53.920 52.037 0.055 0.000 0.623 400 A CB -0.763 18.299 19.000 0.104 0.000 0.818 400 A HN 0.199 nan 8.150 nan 0.000 0.443 401 V N 0.086 120.019 119.914 0.031 0.000 2.244 401 V HA -0.244 3.876 4.120 0.000 0.000 0.244 401 V C 2.466 178.424 176.094 -0.227 0.000 1.042 401 V CA 2.290 64.558 62.300 -0.054 0.000 1.006 401 V CB -0.685 31.017 31.823 -0.202 0.000 0.641 401 V HN 0.514 nan 8.190 nan 0.000 0.446 402 K N -0.327 119.781 120.400 -0.486 0.000 2.057 402 K HA -0.155 4.165 4.320 0.000 0.000 0.207 402 K C 1.942 178.408 176.600 -0.223 0.000 1.049 402 K CA 1.726 57.609 56.287 -0.674 0.000 0.931 402 K CB -0.068 31.970 32.500 -0.769 0.000 0.714 402 K HN 0.550 nan 8.250 nan 0.000 0.440 403 E N -0.612 119.504 120.200 -0.140 0.000 2.465 403 E HA 0.010 4.361 4.350 0.000 0.000 0.209 403 E C 1.239 177.801 176.600 -0.063 0.000 0.951 403 E CA -0.088 56.270 56.400 -0.071 0.000 0.997 403 E CB 0.499 30.157 29.700 -0.070 0.000 1.025 403 E HN 0.019 nan 8.360 nan 0.000 0.500 404 L N -0.767 120.413 121.223 -0.071 0.000 2.416 404 L HA 0.208 4.549 4.340 0.000 0.000 0.188 404 L C 1.491 178.255 176.870 -0.176 0.000 1.145 404 L CA 1.250 55.992 54.840 -0.164 0.000 0.826 404 L CB -0.347 41.557 42.059 -0.258 0.000 1.064 404 L HN -0.037 nan 8.230 nan 0.000 0.490 405 F N -0.422 119.526 119.950 -0.004 0.000 2.234 405 F HA -0.133 4.394 4.527 0.000 0.000 0.299 405 F C 2.009 177.825 175.800 0.027 0.000 1.087 405 F CA 1.106 59.122 58.000 0.028 0.000 1.340 405 F CB -0.433 38.604 39.000 0.062 0.000 1.031 405 F HN 0.144 nan 8.300 nan 0.000 0.500 406 c N -0.217 118.493 118.600 0.183 0.000 2.742 406 c HA 0.570 5.140 4.570 0.000 0.000 0.283 406 c C 2.325 176.501 174.090 0.144 0.000 1.451 406 c CA -0.473 55.963 56.329 0.179 0.000 1.785 406 c CB -1.598 41.089 42.510 0.296 0.000 2.664 406 c HN 0.443 nan 8.230 nan 0.000 0.544 407 A N 1.743 124.605 122.820 0.069 0.000 1.927 407 A HA -0.227 4.093 4.320 0.000 0.000 0.220 407 A C 2.229 179.852 177.584 0.066 0.000 1.185 407 A CA 1.848 53.911 52.037 0.045 0.000 0.639 407 A CB -0.184 18.815 19.000 -0.002 0.000 0.820 407 A HN 0.543 nan 8.150 nan 0.000 0.451 408 K N -0.863 119.573 120.400 0.059 0.000 2.211 408 K HA 0.029 4.349 4.320 0.000 0.000 0.201 408 K C 1.536 178.171 176.600 0.057 0.000 1.052 408 K CA 1.262 57.578 56.287 0.048 0.000 0.973 408 K CB -0.074 32.443 32.500 0.030 0.000 0.766 408 K HN 0.700 nan 8.250 nan 0.000 0.466 409 E N -0.537 119.710 120.200 0.079 0.000 2.431 409 E HA -0.026 4.324 4.350 0.000 0.000 0.200 409 E C 1.427 178.057 176.600 0.049 0.000 0.995 409 E CA -0.313 56.116 56.400 0.048 0.000 0.915 409 E CB 0.125 29.846 29.700 0.034 0.000 0.930 409 E HN 0.296 nan 8.360 nan 0.000 0.496 410 W N 1.568 122.845 121.300 -0.039 0.000 2.355 410 W HA -0.177 4.483 4.660 0.000 0.000 0.309 410 W C 1.357 177.834 176.519 -0.069 0.000 1.206 410 W CA 1.215 58.527 57.345 -0.055 0.000 1.284 410 W CB -0.196 29.240 29.460 -0.040 0.000 1.145 410 W HN 0.074 nan 8.180 nan 0.000 0.502 411 L N 0.946 122.155 121.223 -0.024 0.000 2.093 411 L HA -0.171 4.170 4.340 0.000 0.000 0.208 411 L C 2.864 179.611 176.870 -0.206 0.000 1.085 411 L CA 1.425 56.203 54.840 -0.103 0.000 0.755 411 L CB -1.109 40.981 42.059 0.052 0.000 0.904 411 L HN -0.052 nan 8.230 nan 0.000 0.435 412 A N -0.561 122.165 122.820 -0.157 0.000 1.898 412 A HA -0.230 4.090 4.320 0.000 0.000 0.216 412 A C 2.327 179.774 177.584 -0.229 0.000 1.181 412 A CA 1.562 53.510 52.037 -0.147 0.000 0.620 412 A CB -0.450 18.497 19.000 -0.089 0.000 0.819 412 A HN 0.371 nan 8.150 nan 0.000 0.442 413 M N -0.788 118.621 119.600 -0.318 0.000 2.132 413 M HA -0.152 4.328 4.480 0.000 0.000 0.263 413 M C 2.109 178.078 176.300 -0.552 0.000 1.065 413 M CA 2.120 57.182 55.300 -0.396 0.000 1.122 413 M CB -0.226 32.118 32.600 -0.426 0.000 1.365 413 M HN 0.636 nan 8.290 nan 0.000 0.411 414 E N -0.598 119.121 120.200 -0.801 0.000 2.072 414 E HA -0.145 4.205 4.350 0.000 0.000 0.191 414 E C 1.857 178.080 176.600 -0.628 0.000 0.985 414 E CA 1.269 57.132 56.400 -0.895 0.000 0.801 414 E CB -0.256 28.841 29.700 -1.005 0.000 0.750 414 E HN 0.654 nan 8.360 nan 0.000 0.452 415 G N 1.350 109.932 108.800 -0.363 0.000 2.491 415 G HA2 -0.311 3.649 3.960 0.000 0.000 0.218 415 G HA3 -0.311 3.649 3.960 0.000 0.000 0.218 415 G C 1.534 176.368 174.900 -0.111 0.000 1.180 415 G CA 1.093 46.100 45.100 -0.155 0.000 0.774 415 G HN 0.196 nan 8.290 nan 0.000 0.562 416 K N 0.102 120.409 120.400 -0.156 0.000 2.057 416 K HA -0.086 4.234 4.320 0.000 0.000 0.207 416 K C 2.964 179.492 176.600 -0.120 0.000 1.049 416 K CA 1.719 57.939 56.287 -0.112 0.000 0.931 416 K CB -0.318 32.110 32.500 -0.120 0.000 0.714 416 K HN 0.511 nan 8.250 nan 0.000 0.440 417 T N -0.881 113.548 114.554 -0.208 0.000 2.737 417 T HA -0.134 4.216 4.350 0.000 0.000 0.265 417 T C 1.721 176.325 174.700 -0.160 0.000 1.038 417 T CA 1.013 62.988 62.100 -0.208 0.000 1.144 417 T CB -0.487 68.213 68.868 -0.281 0.000 0.866 417 T HN 0.138 nan 8.240 nan 0.000 0.434 418 H N 1.762 120.708 119.070 -0.207 0.000 2.319 418 H HA 0.107 4.663 4.556 0.000 0.000 0.299 418 H C 2.608 177.953 175.328 0.029 0.000 1.092 418 H CA 1.479 57.438 56.048 -0.147 0.000 1.302 418 H CB -0.316 29.543 29.762 0.162 0.000 1.373 418 H HN 0.390 nan 8.280 nan 0.000 0.497 419 R N -0.449 120.188 120.500 0.230 0.000 2.090 419 R HA -0.032 4.308 4.340 0.000 0.000 0.228 419 R C 2.554 178.931 176.300 0.128 0.000 1.110 419 R CA 0.866 57.107 56.100 0.235 0.000 0.973 419 R CB -0.362 30.017 30.300 0.132 0.000 0.869 419 R HN 0.341 nan 8.270 nan 0.000 0.440 420 G N 1.018 109.832 108.800 0.024 0.000 2.432 420 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 420 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 420 G C 1.415 176.292 174.900 -0.038 0.000 1.135 420 G CA 0.385 45.478 45.100 -0.010 0.000 0.767 420 G HN 0.122 nan 8.290 nan 0.000 0.550 421 L N -1.163 119.972 121.223 -0.146 0.000 2.072 421 L HA 0.006 4.346 4.340 0.000 0.000 0.205 421 L C 2.636 179.477 176.870 -0.048 0.000 1.079 421 L CA 0.711 55.408 54.840 -0.240 0.000 0.752 421 L CB -0.437 41.148 42.059 -0.790 0.000 0.906 421 L HN 0.122 nan 8.230 nan 0.000 0.436 422 Y N 0.294 120.654 120.300 0.100 0.000 2.181 422 Y HA -0.209 4.341 4.550 0.000 0.000 0.288 422 Y C 2.810 178.742 175.900 0.054 0.000 1.146 422 Y CA 1.227 59.404 58.100 0.129 0.000 1.164 422 Y CB -0.428 38.112 38.460 0.133 0.000 0.982 422 Y HN 0.011 nan 8.280 nan 0.000 0.515 423 R N -0.616 119.998 120.500 0.190 0.000 2.091 423 R HA -0.144 4.196 4.340 0.000 0.000 0.238 423 R C 2.156 178.501 176.300 0.074 0.000 1.136 423 R CA 1.697 57.861 56.100 0.105 0.000 0.959 423 R CB -0.480 29.862 30.300 0.071 0.000 0.856 423 R HN 0.192 nan 8.270 nan 0.000 0.437 424 S N -0.765 114.971 115.700 0.060 0.000 2.522 424 S HA 0.050 4.521 4.470 0.000 0.000 0.227 424 S C 1.204 175.834 174.600 0.049 0.000 0.986 424 S CA 0.743 58.968 58.200 0.042 0.000 0.929 424 S CB 0.575 63.789 63.200 0.024 0.000 0.769 424 S HN 0.671 nan 8.310 nan 0.000 0.529 425 G N 1.592 110.427 108.800 0.060 0.000 2.160 425 G HA2 -0.281 3.679 3.960 0.000 0.000 0.251 425 G HA3 -0.281 3.679 3.960 0.000 0.000 0.251 425 G C -0.047 174.854 174.900 0.001 0.000 1.008 425 G CA 0.107 45.226 45.100 0.032 0.000 0.724 425 G HN 0.451 nan 8.290 nan 0.000 0.514 426 M N 1.450 121.075 119.600 0.041 0.000 2.185 426 M HA 0.301 4.781 4.480 0.000 0.000 0.357 426 M C 0.627 177.019 176.300 0.154 0.000 1.260 426 M CA -0.352 55.012 55.300 0.106 0.000 1.124 426 M CB 0.567 33.215 32.600 0.079 0.000 1.600 426 M HN 0.161 nan 8.290 nan 0.000 0.467 427 H N 4.342 123.567 119.070 0.258 0.000 2.646 427 H HA 0.443 4.999 4.556 0.000 0.000 0.325 427 H C -0.933 174.617 175.328 0.370 0.000 1.075 427 H CA 0.464 56.651 56.048 0.231 0.000 1.421 427 H CB 0.483 30.346 29.762 0.169 0.000 1.461 427 H HN 0.643 nan 8.280 nan 0.000 0.525 428 F N 0.237 120.262 119.950 0.125 0.000 2.693 428 F HA 0.462 4.989 4.527 0.000 0.000 0.309 428 F C -2.185 173.638 175.800 0.038 0.000 1.129 428 F CA -1.242 56.807 58.000 0.081 0.000 0.948 428 F CB 1.059 40.045 39.000 -0.024 0.000 1.315 428 F HN 0.180 nan 8.300 nan 0.000 0.447 429 L N 3.638 124.952 121.223 0.151 0.000 2.295 429 L HA 0.545 4.885 4.340 0.000 0.000 0.285 429 L C -2.234 174.874 176.870 0.397 0.000 1.035 429 L CA -1.938 52.963 54.840 0.102 0.000 0.806 429 L CB 1.721 43.870 42.059 0.150 0.000 1.214 429 L HN 0.440 nan 8.230 nan 0.000 0.426 430 P HA 0.079 nan 4.420 nan 0.000 0.274 430 P C -0.318 177.057 177.300 0.124 0.000 1.231 430 P CA -0.358 62.890 63.100 0.247 0.000 0.790 430 P CB 0.986 32.705 31.700 0.032 0.000 0.951 431 V N 4.069 123.986 119.914 0.005 0.000 2.694 431 V HA -0.000 4.120 4.120 0.000 0.000 0.306 431 V C -1.614 174.442 176.094 -0.063 0.000 1.054 431 V CA -0.499 61.590 62.300 -0.351 0.000 1.161 431 V CB -0.713 31.085 31.823 -0.041 0.000 0.916 431 V HN 0.638 nan 8.190 nan 0.000 0.490 432 P HA 0.307 nan 4.420 nan 0.000 0.272 432 P C -0.165 177.149 177.300 0.023 0.000 1.240 432 P CA -0.079 63.026 63.100 0.009 0.000 0.791 432 P CB 0.330 32.038 31.700 0.013 0.000 0.978 433 E N 0.096 120.317 120.200 0.035 0.000 2.366 433 E HA 0.037 4.387 4.350 0.000 0.000 0.266 433 E C 1.098 177.700 176.600 0.004 0.000 1.015 433 E CA -0.136 56.281 56.400 0.028 0.000 0.906 433 E CB -1.044 28.675 29.700 0.032 0.000 0.979 433 E HN 0.538 nan 8.360 nan 0.000 0.443 434 c N 1.770 120.361 118.600 -0.016 0.000 2.425 434 c HA -0.145 4.425 4.570 0.000 0.000 0.277 434 c C 2.983 177.067 174.090 -0.011 0.000 1.280 434 c CA 1.408 57.721 56.329 -0.027 0.000 1.744 434 c CB -0.876 41.601 42.510 -0.055 0.000 1.989 434 c HN 0.975 nan 8.230 nan 0.000 0.491 435 S N 1.169 116.865 115.700 -0.006 0.000 2.442 435 S HA -0.134 4.336 4.470 0.000 0.000 0.236 435 S C 1.521 176.124 174.600 0.005 0.000 1.007 435 S CA 1.096 59.296 58.200 0.000 0.000 0.965 435 S CB -0.485 62.716 63.200 0.002 0.000 0.773 435 S HN 0.695 nan 8.310 nan 0.000 0.504 436 K N 0.627 121.031 120.400 0.006 0.000 2.432 436 K HA 0.242 4.562 4.320 0.000 0.000 0.196 436 K C 0.310 176.914 176.600 0.006 0.000 1.038 436 K CA 0.136 56.428 56.287 0.007 0.000 0.986 436 K CB -0.233 32.273 32.500 0.010 0.000 0.782 436 K HN 0.439 nan 8.250 nan 0.000 0.485 437 L N 2.760 123.987 121.223 0.006 0.000 2.399 437 L HA 0.229 4.569 4.340 0.000 0.000 0.266 437 L C -2.009 174.866 176.870 0.009 0.000 1.114 437 L CA -2.237 52.608 54.840 0.007 0.000 0.804 437 L CB 0.241 42.305 42.059 0.008 0.000 1.146 437 L HN -0.088 nan 8.230 nan 0.000 0.451 438 P HA 0.059 nan 4.420 nan 0.000 0.274 438 P C -0.642 176.667 177.300 0.014 0.000 1.237 438 P CA -0.419 62.687 63.100 0.010 0.000 0.793 438 P CB 1.235 32.938 31.700 0.005 0.000 0.977 439 S N 1.031 116.743 115.700 0.020 0.000 2.592 439 S HA 0.172 4.642 4.470 0.000 0.000 0.271 439 S C 1.683 176.270 174.600 -0.022 0.000 1.326 439 S CA -0.651 57.558 58.200 0.016 0.000 1.024 439 S CB -0.027 63.215 63.200 0.069 0.000 0.921 439 S HN 0.491 nan 8.310 nan 0.000 0.527 440 M N 2.862 122.398 119.600 -0.107 0.000 2.374 440 M HA -0.020 4.460 4.480 0.000 0.000 0.264 440 M C 1.001 177.192 176.300 -0.181 0.000 1.067 440 M CA 1.386 56.597 55.300 -0.148 0.000 1.103 440 M CB -0.594 31.906 32.600 -0.167 0.000 1.402 440 M HN 0.669 nan 8.290 nan 0.000 0.444 441 H N 0.349 119.441 119.070 0.037 0.000 2.465 441 H HA 0.086 4.643 4.556 0.000 0.000 0.289 441 H C 1.921 177.260 175.328 0.017 0.000 1.022 441 H CA 1.141 57.203 56.048 0.023 0.000 1.340 441 H CB -0.356 29.414 29.762 0.013 0.000 1.437 441 H HN 0.608 nan 8.280 nan 0.000 0.539 442 Q N 0.521 120.390 119.800 0.115 0.000 1.956 442 Q HA -0.154 4.187 4.340 0.000 0.000 0.208 442 Q C -0.063 175.964 176.000 0.045 0.000 0.998 442 Q CA 1.835 57.678 55.803 0.066 0.000 0.855 442 Q CB 0.264 29.028 28.738 0.043 0.000 0.928 442 Q HN 0.219 nan 8.270 nan 0.000 0.418 443 D N -2.115 118.302 120.400 0.029 0.000 2.478 443 D HA 0.150 4.790 4.640 0.000 0.000 0.240 443 D C -2.232 174.072 176.300 0.008 0.000 1.364 443 D CA -1.763 52.248 54.000 0.019 0.000 0.987 443 D CB 1.512 42.320 40.800 0.012 0.000 1.328 443 D HN -0.098 nan 8.370 nan 0.000 0.584 444 P HA -0.142 nan 4.420 nan 0.000 0.220 444 P C 0.971 178.264 177.300 -0.011 0.000 1.144 444 P CA 1.211 64.311 63.100 -0.002 0.000 0.800 444 P CB -0.020 31.686 31.700 0.011 0.000 0.772 445 T N -4.611 109.939 114.554 -0.006 0.000 3.107 445 T HA 0.408 4.758 4.350 0.000 0.000 0.249 445 T C 1.694 176.385 174.700 -0.015 0.000 1.096 445 T CA 0.445 62.538 62.100 -0.011 0.000 1.012 445 T CB -0.318 68.548 68.868 -0.003 0.000 0.977 445 T HN 0.008 nan 8.240 nan 0.000 0.527 446 A N 0.709 123.521 122.820 -0.014 0.000 2.147 446 A HA 0.482 4.802 4.320 0.000 0.000 0.211 446 A C 1.271 178.840 177.584 -0.025 0.000 1.160 446 A CA 0.250 52.278 52.037 -0.016 0.000 0.781 446 A CB -0.516 18.478 19.000 -0.009 0.000 0.842 446 A HN 0.860 nan 8.150 nan 0.000 0.475 447 c N -3.664 114.917 118.600 -0.032 0.000 3.171 447 c HA 0.738 5.309 4.570 0.000 0.000 0.308 447 c C -0.094 173.952 174.090 -0.074 0.000 1.334 447 c CA -0.726 55.578 56.329 -0.041 0.000 1.473 447 c CB 0.827 43.322 42.510 -0.025 0.000 1.866 447 c HN 0.119 nan 8.230 nan 0.000 0.465 448 T N 2.361 116.860 114.554 -0.092 0.000 2.794 448 T HA 0.364 4.714 4.350 0.000 0.000 0.296 448 T C 0.147 174.662 174.700 -0.309 0.000 0.949 448 T CA 0.026 62.036 62.100 -0.150 0.000 1.101 448 T CB 0.055 68.858 68.868 -0.109 0.000 0.905 448 T HN 0.622 nan 8.240 nan 0.000 0.516 449 R N 3.106 123.348 120.500 -0.430 0.000 2.207 449 R HA 0.337 4.677 4.340 0.000 0.000 0.334 449 R C -0.190 175.680 176.300 -0.717 0.000 1.013 449 R CA -0.619 54.909 56.100 -0.953 0.000 0.858 449 R CB 0.711 30.633 30.300 -0.629 0.000 1.094 449 R HN 0.547 nan 8.270 nan 0.000 0.457 450 L N 5.772 126.512 121.223 -0.805 0.000 2.462 450 L HA 0.069 4.409 4.340 0.000 0.000 0.272 450 L C -1.368 175.436 176.870 -0.110 0.000 1.166 450 L CA -1.435 53.256 54.840 -0.249 0.000 0.880 450 L CB 0.447 42.492 42.059 -0.025 0.000 1.142 450 L HN 0.308 nan 8.230 nan 0.000 0.473 451 P HA -0.241 nan 4.420 nan 0.000 0.216 451 P C 1.425 178.749 177.300 0.040 0.000 1.150 451 P CA 1.126 64.220 63.100 -0.010 0.000 0.837 451 P CB 0.009 31.704 31.700 -0.007 0.000 0.786 452 Y N 0.468 120.739 120.300 -0.049 0.000 2.181 452 Y HA -0.197 4.353 4.550 0.000 0.000 0.284 452 Y C 1.723 177.589 175.900 -0.057 0.000 1.179 452 Y CA 1.655 59.714 58.100 -0.069 0.000 1.179 452 Y CB -0.893 37.495 38.460 -0.119 0.000 0.973 452 Y HN -0.135 nan 8.280 nan 0.000 0.519 453 L N -0.135 121.060 121.223 -0.046 0.000 2.616 453 L HA 0.266 4.606 4.340 0.000 0.000 0.229 453 L C 0.858 177.778 176.870 0.083 0.000 1.110 453 L CA 0.356 55.171 54.840 -0.042 0.000 0.884 453 L CB -1.260 40.889 42.059 0.150 0.000 1.115 453 L HN 0.399 nan 8.230 nan 0.000 0.481 454 D N 0.000 120.445 120.400 0.076 0.000 6.856 454 D HA 0.000 4.640 4.640 0.000 0.000 0.175 454 D CA 0.000 54.031 54.000 0.051 0.000 0.868 454 D CB 0.000 40.809 40.800 0.014 0.000 0.688 454 D HN 0.000 nan 8.370 nan 0.000 0.683