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 2e3o_1_A DATA FIRST_RESID 365 DATA SEQUENCE HRFVQKVEEM VQNHMTYSLQ DVGGDANWQL VVEEGEMKVY RREVEENGIV DATA SEQUENCE LDPLKATHAV KGVTGHEVCN YFWNVDVRND WETTIENFHV VETLADNAII DATA SEQUENCE IYQTHKRVWP ASQRDVLYLS VIRKIPALTE NDPETWIVCN FSVDHDSAPL DATA SEQUENCE NNRCVRAKIN VAMICQTLVS PPXXXQEISR DNILCKITYV ANVNPGGWAP DATA SEQUENCE ASVLRAVAKR EYPKFLKRFT SYVQEKTAGK PILF 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 365 H HA 0.000 nan 4.556 nan 0.000 0.296 365 H C 0.000 175.366 175.328 0.063 0.000 0.993 365 H CA 0.000 56.100 56.048 0.087 0.000 1.023 365 H CB 0.000 29.848 29.762 0.144 0.000 1.292 366 R N 0.094 120.695 120.500 0.168 0.000 2.285 366 R HA 0.035 4.456 4.340 0.136 0.000 0.213 366 R C -0.127 176.094 176.300 -0.131 0.000 1.068 366 R CA 1.381 57.440 56.100 -0.068 0.000 1.004 366 R CB -0.234 29.938 30.300 -0.214 0.000 0.873 366 R HN 0.214 nan 8.270 nan 0.000 0.467 367 F N 0.198 120.360 119.950 0.354 0.000 2.664 367 F HA 0.219 4.828 4.527 0.137 0.000 0.303 367 F C 1.801 177.718 175.800 0.194 0.000 1.092 367 F CA -0.522 57.678 58.000 0.335 0.000 1.305 367 F CB 0.593 39.856 39.000 0.438 0.000 1.054 367 F HN -0.238 nan 8.300 nan 0.000 0.565 368 V N -0.026 119.859 119.914 -0.048 0.000 2.282 368 V HA -0.337 3.865 4.120 0.136 0.000 0.249 368 V C 2.582 178.703 176.094 0.045 0.000 1.057 368 V CA 2.216 64.435 62.300 -0.136 0.000 1.032 368 V CB -0.434 31.212 31.823 -0.295 0.000 0.645 368 V HN 0.284 nan 8.190 nan 0.000 0.447 369 Q N 0.457 120.285 119.800 0.046 0.000 2.079 369 Q HA -0.203 4.218 4.340 0.136 0.000 0.200 369 Q C 2.086 178.138 176.000 0.087 0.000 0.974 369 Q CA 1.946 57.778 55.803 0.049 0.000 0.840 369 Q CB -0.397 28.356 28.738 0.025 0.000 0.898 369 Q HN 0.523 nan 8.270 nan 0.000 0.430 370 K N -0.657 119.844 120.400 0.169 0.000 2.057 370 K HA -0.072 4.329 4.320 0.136 0.000 0.207 370 K C 1.831 178.494 176.600 0.106 0.000 1.049 370 K CA 1.542 57.938 56.287 0.181 0.000 0.931 370 K CB -0.669 32.087 32.500 0.427 0.000 0.714 370 K HN 0.146 nan 8.250 nan 0.000 0.440 371 V N 0.884 120.968 119.914 0.283 0.000 2.287 371 V HA -0.227 3.975 4.120 0.136 0.000 0.248 371 V C 2.348 178.512 176.094 0.116 0.000 1.053 371 V CA 2.271 64.742 62.300 0.285 0.000 1.027 371 V CB -0.589 31.466 31.823 0.387 0.000 0.646 371 V HN 0.455 nan 8.190 nan 0.000 0.447 372 E N 0.426 120.677 120.200 0.085 0.000 2.085 372 E HA -0.236 4.195 4.350 0.136 0.000 0.194 372 E C 2.104 178.709 176.600 0.007 0.000 0.994 372 E CA 1.764 58.188 56.400 0.039 0.000 0.801 372 E CB -0.212 29.502 29.700 0.024 0.000 0.743 372 E HN 0.684 nan 8.360 nan 0.000 0.453 373 E N -0.729 119.463 120.200 -0.013 0.000 2.077 373 E HA -0.202 4.230 4.350 0.136 0.000 0.193 373 E C 1.925 178.475 176.600 -0.084 0.000 0.989 373 E CA 1.397 57.772 56.400 -0.042 0.000 0.800 373 E CB -0.167 29.506 29.700 -0.045 0.000 0.746 373 E HN 0.244 nan 8.360 nan 0.000 0.452 374 M N 0.329 119.833 119.600 -0.159 0.000 2.132 374 M HA -0.120 4.442 4.480 0.136 0.000 0.263 374 M C 2.049 178.350 176.300 0.002 0.000 1.065 374 M CA 1.278 56.450 55.300 -0.213 0.000 1.122 374 M CB -0.028 32.241 32.600 -0.551 0.000 1.365 374 M HN -0.051 nan 8.290 nan 0.000 0.411 375 V N 0.090 120.044 119.914 0.066 0.000 2.295 375 V HA -0.272 3.929 4.120 0.136 0.000 0.246 375 V C 2.427 178.569 176.094 0.079 0.000 1.049 375 V CA 2.106 64.479 62.300 0.122 0.000 1.024 375 V CB -0.952 30.925 31.823 0.090 0.000 0.648 375 V HN 0.544 nan 8.190 nan 0.000 0.447 376 Q N 0.624 120.439 119.800 0.025 0.000 2.124 376 Q HA -0.180 4.241 4.340 0.136 0.000 0.202 376 Q C 2.101 178.101 176.000 -0.001 0.000 0.977 376 Q CA 1.927 57.730 55.803 0.001 0.000 0.850 376 Q CB -0.637 28.093 28.738 -0.014 0.000 0.901 376 Q HN 0.662 nan 8.270 nan 0.000 0.429 377 N N -1.002 117.697 118.700 -0.001 0.000 2.166 377 N HA -0.190 4.631 4.740 0.136 0.000 0.186 377 N C 1.537 177.064 175.510 0.029 0.000 1.019 377 N CA 1.145 54.220 53.050 0.042 0.000 0.856 377 N CB -0.070 38.380 38.487 -0.061 0.000 0.993 377 N HN 0.445 nan 8.380 nan 0.000 0.426 378 H N 0.174 119.281 119.070 0.061 0.000 2.357 378 H HA -0.021 4.618 4.556 0.138 0.000 0.301 378 H C 2.026 177.361 175.328 0.012 0.000 1.082 378 H CA 0.983 57.058 56.048 0.045 0.000 1.342 378 H CB 0.039 29.819 29.762 0.030 0.000 1.389 378 H HN 0.269 nan 8.280 nan 0.000 0.511 379 M N 0.028 119.687 119.600 0.100 0.000 2.229 379 M HA -0.085 4.476 4.480 0.136 0.000 0.264 379 M C 2.084 178.346 176.300 -0.064 0.000 1.063 379 M CA 1.019 56.328 55.300 0.014 0.000 1.114 379 M CB -0.992 31.603 32.600 -0.008 0.000 1.387 379 M HN 0.128 nan 8.290 nan 0.000 0.420 380 T N -0.880 113.592 114.554 -0.136 0.000 2.896 380 T HA -0.057 4.375 4.350 0.136 0.000 0.263 380 T C 1.395 175.822 174.700 -0.456 0.000 1.050 380 T CA 1.169 63.048 62.100 -0.369 0.000 1.140 380 T CB -0.056 68.451 68.868 -0.603 0.000 0.877 380 T HN 0.289 nan 8.240 nan 0.000 0.457 381 Y N 0.187 120.463 120.300 -0.040 0.000 2.607 381 Y HA 0.335 4.965 4.550 0.134 0.000 0.276 381 Y C 2.714 178.585 175.900 -0.049 0.000 1.117 381 Y CA -0.131 57.939 58.100 -0.049 0.000 1.273 381 Y CB -0.031 38.394 38.460 -0.059 0.000 1.282 381 Y HN 0.022 nan 8.280 nan 0.000 0.514 382 S N 0.315 116.097 115.700 0.137 0.000 2.481 382 S HA -0.009 4.543 4.470 0.136 0.000 0.231 382 S C 1.579 176.175 174.600 -0.006 0.000 0.996 382 S CA 0.873 59.127 58.200 0.090 0.000 0.942 382 S CB -0.251 63.082 63.200 0.222 0.000 0.768 382 S HN 0.317 nan 8.310 nan 0.000 0.520 383 L N 0.912 122.126 121.223 -0.015 0.000 2.592 383 L HA 0.185 4.607 4.340 0.136 0.000 0.227 383 L C 0.421 177.242 176.870 -0.082 0.000 1.127 383 L CA 0.091 54.902 54.840 -0.048 0.000 0.884 383 L CB -0.178 41.862 42.059 -0.032 0.000 1.065 383 L HN 0.221 nan 8.230 nan 0.000 0.457 384 Q N 1.013 120.760 119.800 -0.088 0.000 2.311 384 Q HA 0.005 4.426 4.340 0.136 0.000 0.272 384 Q C -0.213 175.680 176.000 -0.179 0.000 1.012 384 Q CA -0.187 55.553 55.803 -0.106 0.000 0.891 384 Q CB 0.880 29.580 28.738 -0.063 0.000 1.201 384 Q HN -0.021 nan 8.270 nan 0.000 0.391 385 D N 1.790 122.090 120.400 -0.165 0.000 2.401 385 D HA -0.015 4.706 4.640 0.136 0.000 0.254 385 D C 0.547 176.677 176.300 -0.283 0.000 1.192 385 D CA -0.082 53.788 54.000 -0.216 0.000 0.885 385 D CB 1.205 41.918 40.800 -0.144 0.000 1.147 385 D HN 0.389 nan 8.370 nan 0.000 0.478 386 V N 2.068 121.705 119.914 -0.462 0.000 3.647 386 V HA 0.295 4.496 4.120 0.136 0.000 0.279 386 V C 1.844 177.740 176.094 -0.331 0.000 1.314 386 V CA 0.782 62.755 62.300 -0.545 0.000 1.125 386 V CB 0.067 31.170 31.823 -1.199 0.000 0.907 386 V HN 0.498 nan 8.190 nan 0.000 0.434 387 G N 1.486 110.115 108.800 -0.285 0.000 2.462 387 G HA2 -0.094 3.947 3.960 0.136 0.000 0.220 387 G HA3 -0.094 3.947 3.960 0.136 0.000 0.220 387 G C 1.330 176.209 174.900 -0.036 0.000 1.121 387 G CA 0.838 45.853 45.100 -0.142 0.000 0.758 387 G HN 0.783 nan 8.290 nan 0.000 0.559 388 G N -0.889 107.887 108.800 -0.040 0.000 3.042 388 G HA2 0.153 4.194 3.960 0.136 0.000 0.212 388 G HA3 0.153 4.194 3.960 0.136 0.000 0.212 388 G C -0.072 174.847 174.900 0.031 0.000 1.166 388 G CA 0.053 45.154 45.100 0.001 0.000 0.767 388 G HN 0.314 nan 8.290 nan 0.000 0.546 389 D N 0.782 121.215 120.400 0.055 0.000 2.317 389 D HA 0.482 5.203 4.640 0.136 0.000 0.234 389 D C 1.410 177.805 176.300 0.157 0.000 1.112 389 D CA -0.211 53.865 54.000 0.125 0.000 0.840 389 D CB 1.618 42.547 40.800 0.216 0.000 1.078 389 D HN -0.020 nan 8.370 nan 0.000 0.486 390 A N 4.252 127.136 122.820 0.107 0.000 2.070 390 A HA -0.191 4.210 4.320 0.136 0.000 0.220 390 A C 1.719 179.354 177.584 0.085 0.000 1.159 390 A CA 1.183 53.273 52.037 0.087 0.000 0.656 390 A CB -0.460 18.572 19.000 0.054 0.000 0.800 390 A HN 0.751 nan 8.150 nan 0.000 0.453 391 N N -2.227 116.523 118.700 0.084 0.000 2.396 391 N HA -0.058 4.763 4.740 0.136 0.000 0.180 391 N C -0.366 175.098 175.510 -0.077 0.000 1.028 391 N CA 0.267 53.308 53.050 -0.015 0.000 0.893 391 N CB -0.007 38.441 38.487 -0.066 0.000 0.967 391 N HN 0.642 nan 8.380 nan 0.000 0.440 392 W N 1.990 123.302 121.300 0.021 0.000 2.335 392 W HA 0.343 5.085 4.660 0.136 0.000 0.307 392 W C -0.315 176.263 176.519 0.099 0.000 1.117 392 W CA -0.559 56.813 57.345 0.045 0.000 1.228 392 W CB 0.808 30.266 29.460 -0.003 0.000 1.240 392 W HN -0.149 nan 8.180 nan 0.000 0.468 393 Q N 3.011 123.005 119.800 0.322 0.000 2.337 393 Q HA 0.396 4.818 4.340 0.136 0.000 0.266 393 Q C -0.867 175.307 176.000 0.291 0.000 1.023 393 Q CA -1.476 54.473 55.803 0.244 0.000 0.829 393 Q CB 2.492 31.294 28.738 0.107 0.000 1.306 393 Q HN 0.362 nan 8.270 nan 0.000 0.449 394 L N 3.371 124.722 121.223 0.213 0.000 2.477 394 L HA 0.033 4.454 4.340 0.136 0.000 0.272 394 L C 0.267 177.108 176.870 -0.049 0.000 1.157 394 L CA 0.556 55.367 54.840 -0.047 0.000 0.889 394 L CB 0.989 42.993 42.059 -0.091 0.000 1.158 394 L HN 0.700 nan 8.230 nan 0.000 0.473 395 V N 5.792 125.654 119.914 -0.087 0.000 3.379 395 V HA 0.375 4.576 4.120 0.136 0.000 0.249 395 V C 0.125 176.185 176.094 -0.056 0.000 1.184 395 V CA 0.665 62.943 62.300 -0.036 0.000 1.106 395 V CB 0.874 32.702 31.823 0.008 0.000 0.826 395 V HN 0.466 nan 8.190 nan 0.000 0.465 396 V N 1.388 121.238 119.914 -0.107 0.000 2.808 396 V HA 0.579 4.780 4.120 0.136 0.000 0.308 396 V C -1.040 174.966 176.094 -0.146 0.000 1.099 396 V CA -0.500 61.745 62.300 -0.092 0.000 0.920 396 V CB 1.818 33.609 31.823 -0.053 0.000 1.014 396 V HN 0.522 nan 8.190 nan 0.000 0.425 397 E N 3.149 123.281 120.200 -0.114 0.000 2.278 397 E HA 0.617 5.049 4.350 0.136 0.000 0.272 397 E C -1.410 175.135 176.600 -0.091 0.000 0.890 397 E CA -0.474 55.853 56.400 -0.123 0.000 0.770 397 E CB 2.124 31.758 29.700 -0.110 0.000 1.212 397 E HN 0.793 nan 8.360 nan 0.000 0.415 398 E N 3.710 123.846 120.200 -0.107 0.000 2.307 398 E HA 0.413 4.844 4.350 0.136 0.000 0.280 398 E C 0.168 176.715 176.600 -0.088 0.000 0.900 398 E CA 0.165 56.516 56.400 -0.081 0.000 0.790 398 E CB 1.097 30.754 29.700 -0.072 0.000 1.261 398 E HN 0.818 nan 8.360 nan 0.000 0.405 399 G N 4.356 113.127 108.800 -0.048 0.000 2.611 399 G HA2 -0.345 3.696 3.960 0.136 0.000 0.301 399 G HA3 -0.345 3.696 3.960 0.136 0.000 0.301 399 G C 0.551 175.434 174.900 -0.029 0.000 1.233 399 G CA 0.527 45.615 45.100 -0.021 0.000 0.993 399 G HN 0.617 nan 8.290 nan 0.000 0.553 400 E N 0.609 120.815 120.200 0.010 0.000 2.489 400 E HA 0.153 4.584 4.350 0.136 0.000 0.193 400 E C 1.366 177.903 176.600 -0.106 0.000 1.057 400 E CA 0.094 56.515 56.400 0.036 0.000 0.866 400 E CB 0.108 29.909 29.700 0.167 0.000 0.916 400 E HN 0.513 nan 8.360 nan 0.000 0.500 401 M N 1.470 120.840 119.600 -0.384 0.000 2.146 401 M HA 0.155 4.716 4.480 0.136 0.000 0.357 401 M C -0.852 175.287 176.300 -0.268 0.000 1.261 401 M CA 0.069 55.025 55.300 -0.574 0.000 1.106 401 M CB 0.419 32.539 32.600 -0.799 0.000 1.612 401 M HN -0.330 nan 8.290 nan 0.000 0.470 402 K N 4.358 124.645 120.400 -0.188 0.000 2.426 402 K HA 0.610 5.011 4.320 0.136 0.000 0.254 402 K C -1.598 174.853 176.600 -0.248 0.000 0.936 402 K CA -0.831 55.316 56.287 -0.233 0.000 0.801 402 K CB 2.615 35.008 32.500 -0.179 0.000 1.139 402 K HN 0.480 nan 8.250 nan 0.000 0.424 403 V N 3.855 123.565 119.914 -0.340 0.000 2.448 403 V HA 0.426 4.627 4.120 0.136 0.000 0.295 403 V C -1.131 174.793 176.094 -0.284 0.000 1.025 403 V CA -0.873 61.326 62.300 -0.169 0.000 0.859 403 V CB 0.606 32.403 31.823 -0.042 0.000 0.988 403 V HN 0.612 nan 8.190 nan 0.000 0.431 404 Y N 3.317 123.697 120.300 0.133 0.000 2.509 404 Y HA 0.828 5.458 4.550 0.134 0.000 0.341 404 Y C 0.202 176.294 175.900 0.320 0.000 1.038 404 Y CA -0.889 57.353 58.100 0.238 0.000 1.089 404 Y CB 2.056 40.699 38.460 0.306 0.000 1.241 404 Y HN 0.577 nan 8.280 nan 0.000 0.468 405 R N 1.478 122.223 120.500 0.408 0.000 2.626 405 R HA 0.555 4.976 4.340 0.136 0.000 0.274 405 R C -1.769 174.367 176.300 -0.273 0.000 1.031 405 R CA -0.984 55.162 56.100 0.077 0.000 0.898 405 R CB 1.873 32.187 30.300 0.023 0.000 1.222 405 R HN 0.870 nan 8.270 nan 0.000 0.455 406 R N 2.597 122.618 120.500 -0.798 0.000 2.343 406 R HA 0.224 4.645 4.340 0.136 0.000 0.320 406 R C -0.941 175.097 176.300 -0.437 0.000 0.956 406 R CA -0.450 55.147 56.100 -0.837 0.000 0.836 406 R CB 1.291 30.706 30.300 -1.475 0.000 1.151 406 R HN 0.615 nan 8.270 nan 0.000 0.450 407 E N 3.249 123.287 120.200 -0.270 0.000 2.257 407 E HA 0.160 4.591 4.350 0.136 0.000 0.278 407 E C -0.918 175.587 176.600 -0.158 0.000 1.049 407 E CA -0.166 56.133 56.400 -0.169 0.000 0.876 407 E CB 1.583 31.219 29.700 -0.106 0.000 1.035 407 E HN 0.233 nan 8.360 nan 0.000 0.419 408 V N 3.741 123.575 119.914 -0.133 0.000 2.569 408 V HA 0.258 4.459 4.120 0.136 0.000 0.301 408 V C -0.460 175.592 176.094 -0.070 0.000 1.044 408 V CA -0.674 61.564 62.300 -0.104 0.000 0.874 408 V CB 1.917 33.670 31.823 -0.116 0.000 1.002 408 V HN 0.659 nan 8.190 nan 0.000 0.424 409 E N 3.436 123.607 120.200 -0.049 0.000 2.260 409 E HA 0.544 4.975 4.350 0.136 0.000 0.266 409 E C -1.268 175.324 176.600 -0.014 0.000 0.887 409 E CA -0.489 55.894 56.400 -0.029 0.000 0.777 409 E CB 1.876 31.563 29.700 -0.022 0.000 1.205 409 E HN 0.775 nan 8.360 nan 0.000 0.414 410 E N 3.368 123.565 120.200 -0.005 0.000 2.224 410 E HA 0.267 4.699 4.350 0.136 0.000 0.265 410 E C -0.775 175.839 176.600 0.024 0.000 0.878 410 E CA -0.813 55.589 56.400 0.005 0.000 0.759 410 E CB 1.148 30.846 29.700 -0.003 0.000 1.164 410 E HN 0.505 nan 8.360 nan 0.000 0.414 411 N N 2.335 121.052 118.700 0.029 0.000 2.727 411 N HA -0.256 4.565 4.740 0.136 0.000 0.249 411 N C 0.723 176.284 175.510 0.084 0.000 1.048 411 N CA 1.331 54.408 53.050 0.045 0.000 0.714 411 N CB -1.283 37.227 38.487 0.037 0.000 0.959 411 N HN 1.048 nan 8.380 nan 0.000 0.544 412 G N -1.349 107.507 108.800 0.095 0.000 2.234 412 G HA2 -0.320 3.721 3.960 0.136 0.000 0.260 412 G HA3 -0.320 3.721 3.960 0.136 0.000 0.260 412 G C 0.077 175.057 174.900 0.134 0.000 0.987 412 G CA 0.412 45.615 45.100 0.172 0.000 0.625 412 G HN 0.453 nan 8.290 nan 0.000 0.532 413 I N 2.034 122.646 120.570 0.071 0.000 2.352 413 I HA 0.320 4.572 4.170 0.136 0.000 0.290 413 I C 0.890 176.989 176.117 -0.030 0.000 1.036 413 I CA -0.613 60.693 61.300 0.010 0.000 1.336 413 I CB 1.161 39.175 38.000 0.024 0.000 1.407 413 I HN -0.122 nan 8.210 nan 0.000 0.497 414 V N 8.143 128.011 119.914 -0.076 0.000 2.439 414 V HA 0.097 4.298 4.120 0.136 0.000 0.271 414 V C 1.146 177.206 176.094 -0.057 0.000 1.040 414 V CA 0.065 62.321 62.300 -0.074 0.000 1.002 414 V CB 1.242 33.004 31.823 -0.100 0.000 1.000 414 V HN 0.608 nan 8.190 nan 0.000 0.477 415 L N 2.118 123.310 121.223 -0.052 0.000 2.731 415 L HA 0.285 4.706 4.340 0.136 0.000 0.240 415 L C 0.306 177.142 176.870 -0.055 0.000 1.120 415 L CA -0.282 54.532 54.840 -0.044 0.000 0.913 415 L CB 0.078 42.113 42.059 -0.040 0.000 1.213 415 L HN 0.541 nan 8.230 nan 0.000 0.515 416 D N 2.721 123.074 120.400 -0.078 0.000 7.216 416 D HA -0.107 4.614 4.640 0.136 0.000 0.166 416 D C -2.152 174.083 176.300 -0.108 0.000 1.310 416 D CA 0.316 54.248 54.000 -0.114 0.000 0.825 416 D CB -0.266 40.484 40.800 -0.083 0.000 1.567 416 D HN 0.070 nan 8.370 nan 0.000 0.908 417 P HA 0.063 nan 4.420 nan 0.000 0.265 417 P C -0.143 177.146 177.300 -0.018 0.000 1.193 417 P CA -0.209 62.855 63.100 -0.060 0.000 0.765 417 P CB 0.570 32.243 31.700 -0.044 0.000 0.823 418 L N 3.255 124.537 121.223 0.097 0.000 2.365 418 L HA 0.628 5.050 4.340 0.136 0.000 0.273 418 L C -0.432 176.575 176.870 0.228 0.000 1.000 418 L CA -0.523 54.382 54.840 0.108 0.000 0.819 418 L CB 1.564 43.458 42.059 -0.275 0.000 1.284 418 L HN 0.186 nan 8.230 nan 0.000 0.418 419 K N 4.160 124.767 120.400 0.344 0.000 2.482 419 K HA 0.855 5.256 4.320 0.136 0.000 0.251 419 K C -1.861 174.906 176.600 0.278 0.000 0.936 419 K CA -0.492 55.909 56.287 0.190 0.000 0.791 419 K CB 1.948 34.390 32.500 -0.096 0.000 1.213 419 K HN 0.707 nan 8.250 nan 0.000 0.428 420 A N 1.895 124.865 122.820 0.250 0.000 2.401 420 A HA 0.710 5.111 4.320 0.136 0.000 0.310 420 A C -0.804 176.899 177.584 0.199 0.000 1.075 420 A CA -0.698 51.482 52.037 0.238 0.000 0.746 420 A CB 1.549 20.665 19.000 0.192 0.000 1.277 420 A HN 0.748 nan 8.150 nan 0.000 0.425 421 T N -0.817 113.843 114.554 0.177 0.000 2.887 421 T HA 0.781 5.212 4.350 0.136 0.000 0.288 421 T C -0.740 174.032 174.700 0.120 0.000 1.021 421 T CA -0.522 61.663 62.100 0.142 0.000 1.000 421 T CB 1.550 70.500 68.868 0.137 0.000 1.034 421 T HN 0.809 nan 8.240 nan 0.000 0.467 422 H N -0.036 119.050 119.070 0.028 0.000 3.008 422 H HA 0.728 5.252 4.556 -0.053 0.000 0.354 422 H C -1.650 173.674 175.328 -0.007 0.000 1.252 422 H CA -0.592 55.453 56.048 -0.006 0.000 1.117 422 H CB 2.021 31.759 29.762 -0.040 0.000 1.857 422 H HN 1.098 nan 8.280 nan 0.000 0.547 423 A N 2.683 125.661 122.820 0.265 0.000 2.411 423 A HA 0.565 4.967 4.320 0.136 0.000 0.285 423 A C -1.423 176.088 177.584 -0.122 0.000 1.129 423 A CA -0.498 51.561 52.037 0.038 0.000 0.736 423 A CB 0.695 19.734 19.000 0.064 0.000 1.186 423 A HN 0.267 nan 8.150 nan 0.000 0.445 424 V N 3.972 123.757 119.914 -0.214 0.000 2.350 424 V HA 0.289 4.490 4.120 0.136 0.000 0.285 424 V C 0.159 176.149 176.094 -0.173 0.000 1.014 424 V CA -0.894 61.230 62.300 -0.292 0.000 0.831 424 V CB 1.461 33.047 31.823 -0.397 0.000 1.000 424 V HN 0.821 nan 8.190 nan 0.000 0.433 425 K N 2.731 123.047 120.400 -0.139 0.000 2.382 425 K HA 0.334 4.736 4.320 0.136 0.000 0.275 425 K C 1.236 177.763 176.600 -0.121 0.000 1.009 425 K CA 1.036 57.263 56.287 -0.101 0.000 0.970 425 K CB 0.947 33.402 32.500 -0.074 0.000 0.934 425 K HN 1.156 nan 8.250 nan 0.000 0.479 426 G N 0.706 109.445 108.800 -0.102 0.000 2.136 426 G HA2 -0.242 3.800 3.960 0.136 0.000 0.242 426 G HA3 -0.242 3.800 3.960 0.136 0.000 0.242 426 G C -0.085 174.722 174.900 -0.155 0.000 0.989 426 G CA 0.378 45.409 45.100 -0.115 0.000 0.682 426 G HN 0.611 nan 8.290 nan 0.000 0.522 427 V N -2.512 117.306 119.914 -0.160 0.000 3.007 427 V HA 0.971 5.173 4.120 0.136 0.000 0.311 427 V C 0.165 176.168 176.094 -0.151 0.000 1.120 427 V CA 0.103 62.291 62.300 -0.186 0.000 0.980 427 V CB 1.818 33.512 31.823 -0.216 0.000 1.033 427 V HN 1.258 nan 8.190 nan 0.000 0.429 428 T N 0.084 114.534 114.554 -0.172 0.000 2.944 428 T HA 0.607 5.039 4.350 0.136 0.000 0.284 428 T C 1.334 176.000 174.700 -0.056 0.000 1.010 428 T CA 0.103 62.138 62.100 -0.108 0.000 1.025 428 T CB 1.288 70.051 68.868 -0.174 0.000 1.079 428 T HN 1.488 nan 8.240 nan 0.000 0.516 429 G N -0.661 108.155 108.800 0.027 0.000 2.442 429 G HA2 -0.266 3.775 3.960 0.136 0.000 0.219 429 G HA3 -0.266 3.775 3.960 0.136 0.000 0.219 429 G C 1.278 176.121 174.900 -0.095 0.000 1.141 429 G CA 1.160 46.302 45.100 0.070 0.000 0.763 429 G HN 1.039 nan 8.290 nan 0.000 0.554 430 H N 0.270 119.008 119.070 -0.554 0.000 2.321 430 H HA -0.047 4.589 4.556 0.134 0.000 0.300 430 H C 2.599 177.596 175.328 -0.552 0.000 1.087 430 H CA 1.441 56.794 56.048 -1.159 0.000 1.319 430 H CB 0.188 29.331 29.762 -1.032 0.000 1.379 430 H HN 0.469 nan 8.280 nan 0.000 0.501 431 E N -0.180 119.893 120.200 -0.213 0.000 2.051 431 E HA -0.150 4.281 4.350 0.136 0.000 0.192 431 E C 2.443 179.124 176.600 0.135 0.000 0.991 431 E CA 1.279 57.632 56.400 -0.078 0.000 0.799 431 E CB 0.091 29.741 29.700 -0.083 0.000 0.748 431 E HN 0.245 nan 8.360 nan 0.000 0.449 432 V N 0.894 120.855 119.914 0.078 0.000 2.287 432 V HA -0.347 3.854 4.120 0.136 0.000 0.248 432 V C 2.440 178.768 176.094 0.391 0.000 1.053 432 V CA 1.719 64.133 62.300 0.189 0.000 1.027 432 V CB -0.472 31.411 31.823 0.100 0.000 0.646 432 V HN 0.497 nan 8.190 nan 0.000 0.447 433 C N -0.064 119.398 119.300 0.270 0.000 2.429 433 C HA -0.125 4.416 4.460 0.136 0.000 0.277 433 C C 2.706 177.937 174.990 0.402 0.000 1.262 433 C CA 1.002 60.239 59.018 0.365 0.000 1.733 433 C CB -1.504 26.430 27.740 0.323 0.000 2.010 433 C HN 0.629 nan 8.230 nan 0.000 0.483 434 N N 0.231 119.064 118.700 0.222 0.000 2.069 434 N HA -0.134 4.688 4.740 0.136 0.000 0.191 434 N C 1.400 177.064 175.510 0.257 0.000 1.031 434 N CA 1.632 54.786 53.050 0.172 0.000 0.852 434 N CB -0.608 37.818 38.487 -0.101 0.000 1.018 434 N HN 0.592 nan 8.380 nan 0.000 0.423 435 Y N -0.681 119.840 120.300 0.367 0.000 2.293 435 Y HA -0.079 4.557 4.550 0.143 0.000 0.291 435 Y C 2.072 178.400 175.900 0.713 0.000 1.137 435 Y CA 0.668 59.069 58.100 0.502 0.000 1.202 435 Y CB -0.381 38.312 38.460 0.389 0.000 0.990 435 Y HN 0.026 nan 8.280 nan 0.000 0.537 436 F N -1.441 118.879 119.950 0.617 0.000 2.206 436 F HA -0.176 4.437 4.527 0.144 0.000 0.298 436 F C 1.955 178.019 175.800 0.440 0.000 1.090 436 F CA 1.118 59.293 58.000 0.291 0.000 1.323 436 F CB -0.474 38.544 39.000 0.031 0.000 1.028 436 F HN 0.166 nan 8.300 nan 0.000 0.492 437 W N 1.040 122.485 121.300 0.242 0.000 2.539 437 W HA 0.103 4.842 4.660 0.132 0.000 0.281 437 W C 0.789 177.355 176.519 0.078 0.000 1.220 437 W CA 0.418 57.821 57.345 0.097 0.000 1.332 437 W CB -0.405 29.159 29.460 0.174 0.000 1.095 437 W HN -0.235 nan 8.180 nan 0.000 0.571 438 N N 1.327 120.159 118.700 0.220 0.000 2.427 438 N HA -0.068 4.754 4.740 0.136 0.000 0.269 438 N C 1.283 176.734 175.510 -0.098 0.000 1.235 438 N CA 0.807 53.862 53.050 0.010 0.000 0.934 438 N CB 1.220 39.797 38.487 0.149 0.000 1.121 438 N HN 0.163 nan 8.380 nan 0.000 0.480 439 V N 0.788 120.538 119.914 -0.273 0.000 2.720 439 V HA -0.117 4.084 4.120 0.136 0.000 0.256 439 V C 1.214 177.340 176.094 0.052 0.000 1.082 439 V CA 1.391 63.606 62.300 -0.141 0.000 1.101 439 V CB -0.295 31.515 31.823 -0.022 0.000 0.693 439 V HN 0.391 nan 8.190 nan 0.000 0.479 440 D N 1.356 121.778 120.400 0.035 0.000 2.264 440 D HA -0.075 4.646 4.640 0.136 0.000 0.208 440 D C 1.924 178.290 176.300 0.110 0.000 0.966 440 D CA 1.868 55.912 54.000 0.073 0.000 0.864 440 D CB 0.107 40.941 40.800 0.058 0.000 0.933 440 D HN 0.691 nan 8.370 nan 0.000 0.499 441 V N -1.916 118.087 119.914 0.147 0.000 3.578 441 V HA 0.292 4.494 4.120 0.136 0.000 0.290 441 V C 1.951 178.076 176.094 0.051 0.000 1.376 441 V CA -0.259 62.181 62.300 0.233 0.000 1.083 441 V CB 0.430 32.570 31.823 0.528 0.000 0.911 441 V HN -0.179 nan 8.190 nan 0.000 0.433 442 R N 2.743 123.162 120.500 -0.135 0.000 2.096 442 R HA -0.138 4.284 4.340 0.136 0.000 0.240 442 R C 1.704 177.555 176.300 -0.748 0.000 1.139 442 R CA 2.742 58.468 56.100 -0.623 0.000 0.952 442 R CB -1.216 28.606 30.300 -0.797 0.000 0.854 442 R HN 0.700 nan 8.270 nan 0.000 0.436 443 N N -0.063 118.450 118.700 -0.313 0.000 2.512 443 N HA -0.080 4.742 4.740 0.136 0.000 0.183 443 N C 0.429 175.804 175.510 -0.225 0.000 1.073 443 N CA 0.710 53.619 53.050 -0.234 0.000 0.911 443 N CB 0.071 38.525 38.487 -0.055 0.000 0.964 443 N HN 0.278 nan 8.380 nan 0.000 0.447 444 D N -0.241 120.016 120.400 -0.239 0.000 2.269 444 D HA -0.101 4.620 4.640 0.136 0.000 0.208 444 D C 1.453 177.586 176.300 -0.279 0.000 0.963 444 D CA 0.753 54.632 54.000 -0.202 0.000 0.864 444 D CB 0.018 40.734 40.800 -0.140 0.000 0.936 444 D HN 0.626 nan 8.370 nan 0.000 0.505 445 W N 0.274 121.377 121.300 -0.328 0.000 3.231 445 W HA 0.255 5.006 4.660 0.152 0.000 0.234 445 W C 0.315 176.830 176.519 -0.006 0.000 1.099 445 W CA -0.439 56.792 57.345 -0.189 0.000 1.467 445 W CB -0.135 29.240 29.460 -0.142 0.000 0.800 445 W HN -0.260 nan 8.180 nan 0.000 0.739 446 E N 2.962 122.804 120.200 -0.597 0.000 2.344 446 E HA 0.119 4.551 4.350 0.136 0.000 0.270 446 E C 0.837 177.322 176.600 -0.192 0.000 1.021 446 E CA 1.298 57.406 56.400 -0.488 0.000 0.887 446 E CB 1.347 30.462 29.700 -0.976 0.000 0.997 446 E HN 0.156 nan 8.360 nan 0.000 0.429 447 T N -0.871 113.653 114.554 -0.051 0.000 3.043 447 T HA 0.039 4.470 4.350 0.136 0.000 0.272 447 T C 1.017 175.701 174.700 -0.027 0.000 0.990 447 T CA 0.290 62.375 62.100 -0.025 0.000 0.897 447 T CB -0.145 68.745 68.868 0.038 0.000 1.111 447 T HN 0.421 nan 8.240 nan 0.000 0.529 448 T N 0.918 115.449 114.554 -0.038 0.000 3.105 448 T HA 0.457 4.888 4.350 0.136 0.000 0.253 448 T C 0.566 175.271 174.700 0.008 0.000 1.047 448 T CA -0.673 61.443 62.100 0.027 0.000 0.944 448 T CB -0.762 68.158 68.868 0.087 0.000 1.016 448 T HN 0.717 nan 8.240 nan 0.000 0.544 449 I N -2.388 118.093 120.570 -0.148 0.000 2.648 449 I HA 0.649 4.900 4.170 0.136 0.000 0.304 449 I C 0.654 176.691 176.117 -0.132 0.000 1.009 449 I CA -1.091 60.052 61.300 -0.262 0.000 1.114 449 I CB 2.034 39.806 38.000 -0.379 0.000 1.293 449 I HN -0.302 nan 8.210 nan 0.000 0.449 450 E N 2.743 122.874 120.200 -0.115 0.000 2.216 450 E HA 0.070 4.502 4.350 0.136 0.000 0.192 450 E C -0.361 176.214 176.600 -0.042 0.000 0.973 450 E CA 0.587 56.954 56.400 -0.055 0.000 0.851 450 E CB 0.098 29.781 29.700 -0.028 0.000 0.804 450 E HN 0.865 nan 8.360 nan 0.000 0.477 451 N N -0.382 118.290 118.700 -0.046 0.000 3.043 451 N HA 0.209 5.030 4.740 0.136 0.000 0.243 451 N C -1.067 174.475 175.510 0.052 0.000 1.347 451 N CA -0.586 52.463 53.050 -0.002 0.000 0.896 451 N CB 1.459 39.951 38.487 0.009 0.000 1.501 451 N HN -0.050 nan 8.380 nan 0.000 0.504 452 F N -1.615 118.271 119.950 -0.108 0.000 2.645 452 F HA 0.720 5.330 4.527 0.139 0.000 0.310 452 F C -1.399 174.394 175.800 -0.013 0.000 1.102 452 F CA -0.800 57.115 58.000 -0.142 0.000 0.952 452 F CB 1.863 40.716 39.000 -0.245 0.000 1.326 452 F HN 0.751 nan 8.300 nan 0.000 0.456 453 H N -0.208 118.778 119.070 -0.141 0.000 3.037 453 H HA 0.595 5.232 4.556 0.136 0.000 0.355 453 H C -2.024 173.253 175.328 -0.086 0.000 1.263 453 H CA -1.097 54.785 56.048 -0.277 0.000 1.129 453 H CB 1.243 30.869 29.762 -0.227 0.000 1.861 453 H HN 0.708 nan 8.280 nan 0.000 0.546 454 V N 2.803 122.691 119.914 -0.042 0.000 2.427 454 V HA -0.000 4.201 4.120 0.136 0.000 0.268 454 V C 1.422 177.488 176.094 -0.046 0.000 1.046 454 V CA -0.262 61.980 62.300 -0.096 0.000 0.970 454 V CB 0.820 32.593 31.823 -0.084 0.000 1.001 454 V HN 0.663 nan 8.190 nan 0.000 0.476 455 V N 3.611 123.426 119.914 -0.165 0.000 2.407 455 V HA 0.033 4.235 4.120 0.136 0.000 0.245 455 V C 0.839 176.821 176.094 -0.187 0.000 1.041 455 V CA 1.416 63.597 62.300 -0.197 0.000 1.040 455 V CB -0.177 31.390 31.823 -0.426 0.000 0.671 455 V HN 0.972 nan 8.190 nan 0.000 0.455 456 E N -1.299 118.808 120.200 -0.154 0.000 2.363 456 E HA 0.293 4.724 4.350 0.136 0.000 0.281 456 E C -1.426 175.152 176.600 -0.037 0.000 0.953 456 E CA -0.424 55.944 56.400 -0.053 0.000 0.778 456 E CB 2.066 31.787 29.700 0.034 0.000 1.220 456 E HN 0.152 nan 8.360 nan 0.000 0.431 457 T N 4.579 119.134 114.554 0.003 0.000 2.733 457 T HA 0.291 4.722 4.350 0.136 0.000 0.294 457 T C 1.051 175.766 174.700 0.026 0.000 0.956 457 T CA -0.292 61.821 62.100 0.021 0.000 0.987 457 T CB 0.665 69.559 68.868 0.044 0.000 0.920 457 T HN 0.431 nan 8.240 nan 0.000 0.470 458 L N 1.977 123.187 121.223 -0.022 0.000 2.249 458 L HA 0.483 4.904 4.340 0.136 0.000 0.207 458 L C 1.186 178.044 176.870 -0.021 0.000 1.090 458 L CA 0.275 55.046 54.840 -0.115 0.000 0.802 458 L CB -0.038 41.726 42.059 -0.492 0.000 0.947 458 L HN 0.705 nan 8.230 nan 0.000 0.453 459 A N -1.562 121.284 122.820 0.043 0.000 2.540 459 A HA 0.280 4.681 4.320 0.136 0.000 0.291 459 A C -0.650 177.020 177.584 0.143 0.000 1.083 459 A CA -0.527 51.586 52.037 0.127 0.000 0.650 459 A CB 0.266 19.387 19.000 0.202 0.000 1.292 459 A HN -0.060 nan 8.150 nan 0.000 0.435 460 D N 0.843 121.322 120.400 0.131 0.000 2.265 460 D HA -0.114 4.607 4.640 0.136 0.000 0.208 460 D C 1.038 177.406 176.300 0.114 0.000 0.977 460 D CA 2.059 56.141 54.000 0.136 0.000 0.871 460 D CB 0.104 40.962 40.800 0.096 0.000 0.925 460 D HN 0.580 nan 8.370 nan 0.000 0.485 461 N N -0.601 118.129 118.700 0.050 0.000 2.197 461 N HA 0.210 5.031 4.740 0.136 0.000 0.228 461 N C -0.720 174.803 175.510 0.021 0.000 1.212 461 N CA -0.290 52.645 53.050 -0.192 0.000 0.883 461 N CB 0.704 39.075 38.487 -0.193 0.000 1.107 461 N HN -0.059 nan 8.380 nan 0.000 0.519 462 A N 1.089 124.066 122.820 0.261 0.000 2.429 462 A HA 0.679 5.080 4.320 0.136 0.000 0.289 462 A C -0.632 177.058 177.584 0.177 0.000 1.043 462 A CA -0.845 51.333 52.037 0.235 0.000 0.722 462 A CB 0.846 19.889 19.000 0.071 0.000 1.243 462 A HN 0.359 nan 8.150 nan 0.000 0.415 463 I N -0.815 119.850 120.570 0.158 0.000 3.042 463 I HA 0.765 5.016 4.170 0.136 0.000 0.310 463 I C -1.149 174.868 176.117 -0.166 0.000 1.117 463 I CA -1.375 59.911 61.300 -0.023 0.000 1.003 463 I CB 2.213 40.161 38.000 -0.086 0.000 1.228 463 I HN 0.443 nan 8.210 nan 0.000 0.443 464 I N 3.722 124.160 120.570 -0.219 0.000 2.378 464 I HA 0.486 4.737 4.170 0.136 0.000 0.291 464 I C -0.663 175.216 176.117 -0.397 0.000 0.992 464 I CA -0.525 60.581 61.300 -0.324 0.000 1.154 464 I CB 2.000 39.856 38.000 -0.239 0.000 1.315 464 I HN 0.407 nan 8.210 nan 0.000 0.448 465 I N 6.014 126.214 120.570 -0.617 0.000 2.474 465 I HA 0.304 4.555 4.170 0.136 0.000 0.294 465 I C -1.124 174.650 176.117 -0.571 0.000 1.005 465 I CA -0.868 60.043 61.300 -0.649 0.000 1.113 465 I CB 2.043 39.497 38.000 -0.910 0.000 1.289 465 I HN 0.443 nan 8.210 nan 0.000 0.436 466 Y N 6.645 126.610 120.300 -0.558 0.000 2.341 466 Y HA 0.508 5.140 4.550 0.137 0.000 0.337 466 Y C -0.664 175.071 175.900 -0.275 0.000 1.014 466 Y CA -0.364 57.484 58.100 -0.418 0.000 1.111 466 Y CB 1.139 39.281 38.460 -0.529 0.000 1.194 466 Y HN 0.575 nan 8.280 nan 0.000 0.462 467 Q N 3.189 122.458 119.800 -0.886 0.000 2.416 467 Q HA 0.528 4.949 4.340 0.136 0.000 0.281 467 Q C -1.596 173.956 176.000 -0.747 0.000 1.067 467 Q CA -1.073 54.355 55.803 -0.626 0.000 0.809 467 Q CB 2.211 30.765 28.738 -0.307 0.000 1.418 467 Q HN 0.694 nan 8.270 nan 0.000 0.411 468 T N -0.942 113.347 114.554 -0.441 0.000 2.824 468 T HA 0.424 4.855 4.350 0.136 0.000 0.280 468 T C -0.395 174.153 174.700 -0.254 0.000 0.995 468 T CA -0.538 61.417 62.100 -0.242 0.000 1.009 468 T CB 0.995 69.831 68.868 -0.055 0.000 0.955 468 T HN 0.575 nan 8.240 nan 0.000 0.452 469 H N 1.732 120.747 119.070 -0.092 0.000 2.488 469 H HA 0.357 4.994 4.556 0.134 0.000 0.347 469 H C 0.441 175.743 175.328 -0.043 0.000 1.174 469 H CA -0.597 55.405 56.048 -0.076 0.000 1.307 469 H CB 1.161 30.872 29.762 -0.086 0.000 1.517 469 H HN 0.609 nan 8.280 nan 0.000 0.554 470 K N 1.637 122.083 120.400 0.077 0.000 2.436 470 K HA -0.001 4.400 4.320 0.136 0.000 0.275 470 K C 0.624 177.262 176.600 0.064 0.000 0.999 470 K CA 0.109 56.426 56.287 0.050 0.000 0.980 470 K CB 0.917 33.438 32.500 0.035 0.000 0.919 470 K HN 0.356 nan 8.250 nan 0.000 0.484 471 R N 2.093 122.629 120.500 0.059 0.000 2.489 471 R HA 0.060 4.481 4.340 0.136 0.000 0.287 471 R C -0.896 175.450 176.300 0.076 0.000 1.053 471 R CA -0.222 55.918 56.100 0.067 0.000 1.036 471 R CB 0.502 30.850 30.300 0.079 0.000 0.966 471 R HN 0.288 nan 8.270 nan 0.000 0.432 472 V N 6.386 126.337 119.914 0.062 0.000 2.311 472 V HA 0.111 4.312 4.120 0.136 0.000 0.275 472 V C -0.263 175.897 176.094 0.111 0.000 1.022 472 V CA -0.793 61.553 62.300 0.076 0.000 0.830 472 V CB 0.640 32.472 31.823 0.015 0.000 1.012 472 V HN 0.788 nan 8.190 nan 0.000 0.452 473 W N 9.322 130.617 121.300 -0.009 0.000 2.193 473 W HA 0.298 5.039 4.660 0.134 0.000 0.338 473 W C -1.227 175.288 176.519 -0.006 0.000 1.310 473 W CA -1.070 56.276 57.345 0.001 0.000 1.243 473 W CB 0.989 30.453 29.460 0.006 0.000 1.165 473 W HN 0.441 nan 8.180 nan 0.000 0.566 474 P HA 0.200 nan 4.420 nan 0.000 0.266 474 P C -0.310 176.760 177.300 -0.383 0.000 1.381 474 P CA 0.021 62.457 63.100 -1.107 0.000 0.940 474 P CB 0.059 30.931 31.700 -1.381 0.000 1.435 475 A N 0.348 123.038 122.820 -0.218 0.000 2.313 475 A HA 0.452 4.853 4.320 0.136 0.000 0.261 475 A C 0.570 178.135 177.584 -0.030 0.000 1.090 475 A CA -0.152 51.822 52.037 -0.105 0.000 0.807 475 A CB -0.024 18.898 19.000 -0.131 0.000 1.055 475 A HN 0.131 nan 8.150 nan 0.000 0.492 476 S N 0.262 115.964 115.700 0.004 0.000 2.573 476 S HA 0.124 4.675 4.470 0.136 0.000 0.277 476 S C 0.428 175.044 174.600 0.027 0.000 1.346 476 S CA -0.221 57.996 58.200 0.028 0.000 1.034 476 S CB 0.367 63.591 63.200 0.041 0.000 0.879 476 S HN 0.721 nan 8.310 nan 0.000 0.528 477 Q N 0.969 120.794 119.800 0.043 0.000 2.361 477 Q HA 0.092 4.513 4.340 0.136 0.000 0.276 477 Q C -0.588 175.441 176.000 0.048 0.000 1.022 477 Q CA 0.200 56.033 55.803 0.049 0.000 0.898 477 Q CB 0.402 29.175 28.738 0.058 0.000 1.246 477 Q HN 0.310 nan 8.270 nan 0.000 0.410 478 R N 2.237 122.766 120.500 0.048 0.000 2.474 478 R HA 0.313 4.735 4.340 0.136 0.000 0.295 478 R C -1.094 175.253 176.300 0.078 0.000 0.980 478 R CA -0.437 55.691 56.100 0.046 0.000 0.934 478 R CB 1.102 31.399 30.300 -0.004 0.000 1.101 478 R HN 0.721 nan 8.270 nan 0.000 0.469 479 D N 0.257 120.696 120.400 0.065 0.000 2.450 479 D HA 0.639 5.360 4.640 0.136 0.000 0.238 479 D C -0.975 175.338 176.300 0.022 0.000 1.020 479 D CA -0.815 53.187 54.000 0.005 0.000 1.010 479 D CB 1.316 42.113 40.800 -0.006 0.000 1.342 479 D HN 0.129 nan 8.370 nan 0.000 0.530 480 V N -0.660 119.212 119.914 -0.070 0.000 3.012 480 V HA 0.540 4.742 4.120 0.136 0.000 0.307 480 V C -1.427 174.696 176.094 0.048 0.000 1.166 480 V CA -0.893 61.439 62.300 0.054 0.000 0.974 480 V CB 1.851 33.750 31.823 0.127 0.000 1.040 480 V HN 0.633 nan 8.190 nan 0.000 0.428 481 L N 5.044 126.361 121.223 0.157 0.000 2.446 481 L HA 0.798 5.219 4.340 0.136 0.000 0.268 481 L C -1.273 175.656 176.870 0.098 0.000 0.975 481 L CA -0.236 54.668 54.840 0.106 0.000 0.848 481 L CB 1.350 43.508 42.059 0.165 0.000 1.225 481 L HN 0.749 nan 8.230 nan 0.000 0.410 482 Y N 3.059 123.280 120.300 -0.132 0.000 2.534 482 Y HA 0.623 5.255 4.550 0.137 0.000 0.345 482 Y C -1.474 174.229 175.900 -0.328 0.000 1.031 482 Y CA -1.548 56.422 58.100 -0.217 0.000 1.022 482 Y CB 1.207 39.572 38.460 -0.159 0.000 1.292 482 Y HN 0.558 nan 8.280 nan 0.000 0.459 483 L N 3.325 124.267 121.223 -0.468 0.000 2.319 483 L HA 0.488 4.910 4.340 0.136 0.000 0.280 483 L C -0.155 176.531 176.870 -0.306 0.000 1.099 483 L CA -0.078 54.414 54.840 -0.581 0.000 0.828 483 L CB 0.973 42.429 42.059 -1.005 0.000 1.150 483 L HN 0.847 nan 8.230 nan 0.000 0.442 484 S N 4.585 120.237 115.700 -0.080 0.000 2.530 484 S HA 0.546 5.098 4.470 0.136 0.000 0.322 484 S C -1.015 173.838 174.600 0.423 0.000 1.085 484 S CA -0.555 57.770 58.200 0.207 0.000 1.096 484 S CB 1.388 64.680 63.200 0.153 0.000 0.988 484 S HN 0.520 nan 8.310 nan 0.000 0.466 485 V N 6.389 126.536 119.914 0.388 0.000 2.656 485 V HA 0.757 4.958 4.120 0.136 0.000 0.307 485 V C -1.121 175.049 176.094 0.127 0.000 1.051 485 V CA -0.907 61.557 62.300 0.272 0.000 0.893 485 V CB 1.831 33.804 31.823 0.251 0.000 0.999 485 V HN 0.870 nan 8.190 nan 0.000 0.426 486 I N 7.326 127.760 120.570 -0.227 0.000 2.378 486 I HA 0.722 4.974 4.170 0.136 0.000 0.291 486 I C -0.454 175.623 176.117 -0.067 0.000 0.992 486 I CA -0.167 61.026 61.300 -0.178 0.000 1.154 486 I CB 1.152 38.848 38.000 -0.506 0.000 1.315 486 I HN 0.649 nan 8.210 nan 0.000 0.448 487 R N 5.986 126.494 120.500 0.013 0.000 2.673 487 R HA 0.396 4.817 4.340 0.136 0.000 0.281 487 R C -1.109 174.947 176.300 -0.406 0.000 0.991 487 R CA -1.013 55.005 56.100 -0.137 0.000 0.896 487 R CB 2.228 32.486 30.300 -0.071 0.000 1.201 487 R HN 0.583 nan 8.270 nan 0.000 0.457 488 K N 3.272 123.196 120.400 -0.793 0.000 2.183 488 K HA 0.338 4.740 4.320 0.136 0.000 0.274 488 K C -0.482 175.764 176.600 -0.589 0.000 1.009 488 K CA -0.557 55.003 56.287 -1.212 0.000 0.888 488 K CB 0.780 32.301 32.500 -1.632 0.000 1.078 488 K HN 0.364 nan 8.250 nan 0.000 0.459 489 I N 6.866 127.159 120.570 -0.461 0.000 2.337 489 I HA 0.276 4.527 4.170 0.136 0.000 0.285 489 I C -2.275 173.708 176.117 -0.224 0.000 1.041 489 I CA -3.092 58.056 61.300 -0.254 0.000 1.199 489 I CB 0.533 38.439 38.000 -0.157 0.000 1.370 489 I HN 0.427 nan 8.210 nan 0.000 0.470 490 P HA 0.119 nan 4.420 nan 0.000 0.269 490 P C -0.082 177.165 177.300 -0.089 0.000 1.215 490 P CA -0.251 62.768 63.100 -0.135 0.000 0.780 490 P CB 0.724 32.359 31.700 -0.108 0.000 0.898 491 A N 2.773 125.556 122.820 -0.062 0.000 2.488 491 A HA 0.106 4.507 4.320 0.136 0.000 0.249 491 A C 1.136 178.696 177.584 -0.040 0.000 1.083 491 A CA 0.074 52.086 52.037 -0.042 0.000 0.768 491 A CB -0.697 18.287 19.000 -0.025 0.000 1.017 491 A HN 0.632 nan 8.150 nan 0.000 0.496 492 L N 1.754 122.954 121.223 -0.038 0.000 2.354 492 L HA 0.097 4.519 4.340 0.136 0.000 0.212 492 L C 1.423 178.277 176.870 -0.028 0.000 1.091 492 L CA 1.165 55.984 54.840 -0.034 0.000 0.828 492 L CB -0.262 41.775 42.059 -0.036 0.000 0.973 492 L HN 0.927 nan 8.230 nan 0.000 0.461 493 T N -5.318 109.221 114.554 -0.025 0.000 2.888 493 T HA 0.173 4.605 4.350 0.136 0.000 0.288 493 T C 0.664 175.353 174.700 -0.018 0.000 1.063 493 T CA -0.686 61.402 62.100 -0.021 0.000 1.010 493 T CB 2.235 71.091 68.868 -0.020 0.000 1.214 493 T HN 0.041 nan 8.240 nan 0.000 0.533 494 E N 0.229 120.420 120.200 -0.016 0.000 2.085 494 E HA -0.202 4.229 4.350 0.136 0.000 0.194 494 E C 1.258 177.851 176.600 -0.013 0.000 0.994 494 E CA 1.397 57.788 56.400 -0.015 0.000 0.801 494 E CB -0.056 29.635 29.700 -0.014 0.000 0.743 494 E HN 0.552 nan 8.360 nan 0.000 0.453 495 N N 0.953 119.645 118.700 -0.013 0.000 2.353 495 N HA -0.045 4.776 4.740 0.136 0.000 0.185 495 N C -0.401 175.103 175.510 -0.010 0.000 1.098 495 N CA 0.232 53.275 53.050 -0.010 0.000 0.872 495 N CB 0.045 38.526 38.487 -0.011 0.000 0.970 495 N HN 0.130 nan 8.380 nan 0.000 0.467 496 D N 2.393 122.784 120.400 -0.014 0.000 2.383 496 D HA 0.094 4.815 4.640 0.136 0.000 0.252 496 D C -2.263 174.031 176.300 -0.010 0.000 1.166 496 D CA -1.445 52.545 54.000 -0.016 0.000 0.879 496 D CB 1.035 41.821 40.800 -0.023 0.000 1.164 496 D HN 0.103 nan 8.370 nan 0.000 0.462 497 P HA 0.120 nan 4.420 nan 0.000 0.279 497 P C -0.369 176.933 177.300 0.003 0.000 1.239 497 P CA -0.388 62.718 63.100 0.010 0.000 0.789 497 P CB 0.737 32.449 31.700 0.019 0.000 0.933 498 E N 1.386 121.596 120.200 0.017 0.000 2.373 498 E HA 0.175 4.607 4.350 0.136 0.000 0.267 498 E C -0.731 175.878 176.600 0.016 0.000 1.032 498 E CA -0.039 56.358 56.400 -0.005 0.000 0.889 498 E CB 0.377 30.093 29.700 0.028 0.000 0.984 498 E HN 0.334 nan 8.360 nan 0.000 0.425 499 T N 4.201 118.720 114.554 -0.058 0.000 2.824 499 T HA 0.307 4.738 4.350 0.136 0.000 0.282 499 T C -1.329 173.304 174.700 -0.112 0.000 0.993 499 T CA -0.475 61.618 62.100 -0.013 0.000 0.967 499 T CB 0.424 69.280 68.868 -0.020 0.000 0.960 499 T HN 0.411 nan 8.240 nan 0.000 0.441 500 W N 2.885 124.193 121.300 0.013 0.000 2.478 500 W HA 0.748 5.489 4.660 0.136 0.000 0.318 500 W C -0.269 176.270 176.519 0.034 0.000 1.062 500 W CA -0.675 56.677 57.345 0.011 0.000 1.210 500 W CB 1.026 30.504 29.460 0.030 0.000 1.325 500 W HN 0.467 nan 8.180 nan 0.000 0.496 501 I N 3.634 124.347 120.570 0.238 0.000 2.619 501 I HA 0.560 4.811 4.170 0.136 0.000 0.292 501 I C -1.436 174.818 176.117 0.227 0.000 1.100 501 I CA -0.987 60.420 61.300 0.179 0.000 1.043 501 I CB 1.526 39.577 38.000 0.084 0.000 1.239 501 I HN 0.019 nan 8.210 nan 0.000 0.420 502 V N 6.866 126.939 119.914 0.264 0.000 2.417 502 V HA 0.361 4.563 4.120 0.136 0.000 0.291 502 V C -0.553 175.721 176.094 0.301 0.000 1.024 502 V CA -0.532 61.983 62.300 0.359 0.000 0.861 502 V CB 1.421 33.624 31.823 0.633 0.000 0.985 502 V HN 0.825 nan 8.190 nan 0.000 0.436 503 C N 5.606 125.090 119.300 0.307 0.000 2.345 503 C HA 0.567 5.109 4.460 0.136 0.000 0.323 503 C C -0.012 175.206 174.990 0.380 0.000 1.276 503 C CA -0.630 58.576 59.018 0.313 0.000 1.543 503 C CB -0.075 27.892 27.740 0.378 0.000 2.211 503 C HN 0.990 nan 8.230 nan 0.000 0.493 504 N N 4.871 123.759 118.700 0.313 0.000 2.479 504 N HA 0.693 5.515 4.740 0.136 0.000 0.261 504 N C -1.214 174.436 175.510 0.232 0.000 0.979 504 N CA -0.361 52.815 53.050 0.209 0.000 0.930 504 N CB 1.079 39.545 38.487 -0.035 0.000 1.172 504 N HN 0.670 nan 8.380 nan 0.000 0.499 505 F N -0.861 119.187 119.950 0.163 0.000 2.578 505 F HA 0.575 5.183 4.527 0.134 0.000 0.311 505 F C -0.226 175.650 175.800 0.125 0.000 1.094 505 F CA -1.164 56.906 58.000 0.117 0.000 0.923 505 F CB 0.905 39.974 39.000 0.115 0.000 1.230 505 F HN 0.078 nan 8.300 nan 0.000 0.450 506 S N 1.959 117.807 115.700 0.247 0.000 2.549 506 S HA 0.510 5.061 4.470 0.136 0.000 0.286 506 S C -0.101 174.585 174.600 0.142 0.000 1.314 506 S CA -0.214 58.083 58.200 0.162 0.000 1.062 506 S CB 0.784 64.078 63.200 0.157 0.000 0.865 506 S HN 0.947 nan 8.310 nan 0.000 0.498 507 V N 0.303 120.233 119.914 0.027 0.000 3.130 507 V HA 0.665 4.867 4.120 0.136 0.000 0.310 507 V C -1.080 175.082 176.094 0.114 0.000 1.158 507 V CA -1.268 61.052 62.300 0.032 0.000 1.029 507 V CB 2.045 33.663 31.823 -0.342 0.000 1.057 507 V HN 0.574 nan 8.190 nan 0.000 0.436 508 D N 0.917 121.443 120.400 0.210 0.000 2.225 508 D HA 0.580 5.301 4.640 0.136 0.000 0.249 508 D C -0.894 175.559 176.300 0.256 0.000 1.052 508 D CA 0.389 54.511 54.000 0.204 0.000 0.909 508 D CB 1.371 42.276 40.800 0.176 0.000 1.186 508 D HN 0.989 nan 8.370 nan 0.000 0.431 509 H N 0.079 119.213 119.070 0.107 0.000 3.042 509 H HA 0.122 4.759 4.556 0.136 0.000 0.345 509 H C -0.073 175.288 175.328 0.056 0.000 1.052 509 H CA -0.533 55.570 56.048 0.093 0.000 1.311 509 H CB 1.269 31.069 29.762 0.064 0.000 1.810 509 H HN 0.054 nan 8.280 nan 0.000 0.505 510 D N 2.010 122.404 120.400 -0.010 0.000 2.221 510 D HA -0.125 4.596 4.640 0.136 0.000 0.204 510 D C 1.307 177.698 176.300 0.152 0.000 0.982 510 D CA 1.440 55.471 54.000 0.052 0.000 0.857 510 D CB 0.196 40.977 40.800 -0.033 0.000 0.934 510 D HN 0.407 nan 8.370 nan 0.000 0.475 511 S N -0.576 115.355 115.700 0.385 0.000 2.522 511 S HA 0.152 4.703 4.470 0.136 0.000 0.227 511 S C 1.103 175.732 174.600 0.048 0.000 0.986 511 S CA 0.380 58.700 58.200 0.200 0.000 0.929 511 S CB 0.447 63.755 63.200 0.180 0.000 0.769 511 S HN 0.297 nan 8.310 nan 0.000 0.529 512 A N 2.710 125.569 122.820 0.065 0.000 3.204 512 A HA 0.494 4.896 4.320 0.136 0.000 0.327 512 A C -2.566 175.023 177.584 0.007 0.000 0.998 512 A CA -1.387 50.608 52.037 -0.071 0.000 0.891 512 A CB 0.314 19.253 19.000 -0.103 0.000 1.061 512 A HN 0.160 nan 8.150 nan 0.000 0.478 513 P HA 0.288 nan 4.420 nan 0.000 0.275 513 P C 0.093 177.416 177.300 0.038 0.000 1.266 513 P CA -0.340 62.780 63.100 0.034 0.000 0.793 513 P CB 0.725 32.438 31.700 0.021 0.000 1.074 514 L N 1.104 122.361 121.223 0.057 0.000 2.483 514 L HA 0.038 4.460 4.340 0.136 0.000 0.276 514 L C 1.157 178.057 176.870 0.050 0.000 1.213 514 L CA 0.278 55.159 54.840 0.067 0.000 0.843 514 L CB -0.515 41.582 42.059 0.063 0.000 1.107 514 L HN 0.587 nan 8.230 nan 0.000 0.487 515 N N -0.205 118.533 118.700 0.063 0.000 2.453 515 N HA 0.261 5.082 4.740 0.136 0.000 0.290 515 N C -0.019 175.523 175.510 0.053 0.000 1.250 515 N CA -0.938 52.141 53.050 0.049 0.000 0.815 515 N CB 0.536 39.052 38.487 0.049 0.000 1.381 515 N HN 0.473 nan 8.380 nan 0.000 0.510 516 N N -0.681 118.044 118.700 0.042 0.000 2.398 516 N HA -0.068 4.754 4.740 0.136 0.000 0.188 516 N C 0.880 176.417 175.510 0.046 0.000 1.122 516 N CA 0.348 53.422 53.050 0.040 0.000 0.866 516 N CB -0.183 38.322 38.487 0.031 0.000 0.970 516 N HN 0.775 nan 8.380 nan 0.000 0.462 517 R N -1.026 119.507 120.500 0.054 0.000 2.189 517 R HA 0.313 4.735 4.340 0.136 0.000 0.203 517 R C -0.308 176.032 176.300 0.067 0.000 1.012 517 R CA 0.195 56.330 56.100 0.057 0.000 1.015 517 R CB -0.205 30.129 30.300 0.057 0.000 0.938 517 R HN 0.094 nan 8.270 nan 0.000 0.472 518 C N 0.935 120.283 119.300 0.079 0.000 2.707 518 C HA 0.610 5.151 4.460 0.136 0.000 0.313 518 C C -0.080 174.957 174.990 0.077 0.000 1.209 518 C CA -1.044 58.023 59.018 0.083 0.000 1.635 518 C CB 2.224 30.029 27.740 0.110 0.000 2.206 518 C HN 0.105 nan 8.230 nan 0.000 0.485 519 V N 2.406 122.359 119.914 0.065 0.000 2.465 519 V HA 0.365 4.566 4.120 0.136 0.000 0.279 519 V C 0.342 176.475 176.094 0.064 0.000 1.045 519 V CA -0.160 62.176 62.300 0.060 0.000 0.938 519 V CB 1.055 32.906 31.823 0.047 0.000 0.986 519 V HN 0.791 nan 8.190 nan 0.000 0.467 520 R N 4.607 125.151 120.500 0.074 0.000 2.248 520 R HA 0.517 4.939 4.340 0.136 0.000 0.337 520 R C 0.160 176.496 176.300 0.060 0.000 1.085 520 R CA 0.218 56.367 56.100 0.083 0.000 0.934 520 R CB 0.134 30.495 30.300 0.101 0.000 1.034 520 R HN 0.862 nan 8.270 nan 0.000 0.465 521 A N 4.257 127.103 122.820 0.044 0.000 2.366 521 A HA 0.403 4.805 4.320 0.136 0.000 0.249 521 A C -0.513 177.097 177.584 0.043 0.000 1.084 521 A CA -0.257 51.793 52.037 0.022 0.000 0.794 521 A CB 0.434 19.422 19.000 -0.020 0.000 1.034 521 A HN 0.607 nan 8.150 nan 0.000 0.491 522 K N 1.084 121.507 120.400 0.038 0.000 2.345 522 K HA 0.553 4.954 4.320 0.136 0.000 0.255 522 K C -0.807 175.821 176.600 0.047 0.000 0.934 522 K CA -0.111 56.212 56.287 0.059 0.000 0.801 522 K CB 1.643 34.183 32.500 0.066 0.000 1.137 522 K HN 0.749 nan 8.250 nan 0.000 0.424 523 I N -0.637 119.969 120.570 0.060 0.000 2.785 523 I HA 0.580 4.831 4.170 0.136 0.000 0.302 523 I C -0.867 175.314 176.117 0.107 0.000 1.069 523 I CA -0.797 60.530 61.300 0.044 0.000 1.045 523 I CB 2.452 40.431 38.000 -0.035 0.000 1.236 523 I HN 0.284 nan 8.210 nan 0.000 0.429 524 N N 4.160 122.921 118.700 0.103 0.000 2.549 524 N HA 0.532 5.353 4.740 0.136 0.000 0.281 524 N C -2.005 173.583 175.510 0.130 0.000 1.084 524 N CA -0.293 52.861 53.050 0.174 0.000 0.862 524 N CB 1.926 40.503 38.487 0.151 0.000 1.333 524 N HN 0.591 nan 8.380 nan 0.000 0.523 525 V N 1.365 121.340 119.914 0.101 0.000 2.680 525 V HA 0.974 5.176 4.120 0.136 0.000 0.309 525 V C -0.369 175.661 176.094 -0.106 0.000 1.052 525 V CA -0.786 61.481 62.300 -0.054 0.000 0.908 525 V CB 1.512 33.316 31.823 -0.030 0.000 1.001 525 V HN 0.808 nan 8.190 nan 0.000 0.431 526 A N 4.483 127.088 122.820 -0.358 0.000 2.486 526 A HA 0.925 5.326 4.320 0.136 0.000 0.300 526 A C -1.078 176.335 177.584 -0.285 0.000 1.048 526 A CA -0.637 51.181 52.037 -0.365 0.000 0.696 526 A CB 1.827 20.285 19.000 -0.904 0.000 1.278 526 A HN 0.941 nan 8.150 nan 0.000 0.405 527 M N 2.966 122.509 119.600 -0.096 0.000 2.114 527 M HA 0.701 5.263 4.480 0.136 0.000 0.332 527 M C -1.860 174.446 176.300 0.009 0.000 1.014 527 M CA -0.117 55.138 55.300 -0.075 0.000 0.956 527 M CB 0.372 32.771 32.600 -0.335 0.000 1.551 527 M HN 0.487 nan 8.290 nan 0.000 0.427 528 I N 4.974 125.557 120.570 0.021 0.000 2.418 528 I HA 0.486 4.737 4.170 0.136 0.000 0.287 528 I C -1.200 174.965 176.117 0.081 0.000 1.008 528 I CA -0.610 60.720 61.300 0.051 0.000 1.104 528 I CB 1.537 39.547 38.000 0.016 0.000 1.264 528 I HN 0.666 nan 8.210 nan 0.000 0.438 529 C N 4.887 124.264 119.300 0.128 0.000 2.441 529 C HA 0.576 5.118 4.460 0.136 0.000 0.318 529 C C -0.260 174.820 174.990 0.150 0.000 1.222 529 C CA -0.664 58.435 59.018 0.136 0.000 1.474 529 C CB 1.479 29.317 27.740 0.165 0.000 2.125 529 C HN 0.686 nan 8.230 nan 0.000 0.479 530 Q N 0.869 120.735 119.800 0.111 0.000 2.375 530 Q HA 0.607 5.028 4.340 0.136 0.000 0.271 530 Q C -0.954 175.106 176.000 0.100 0.000 1.074 530 Q CA -0.261 55.607 55.803 0.108 0.000 0.808 530 Q CB 2.589 31.368 28.738 0.069 0.000 1.327 530 Q HN 0.718 nan 8.270 nan 0.000 0.441 531 T N 2.390 117.016 114.554 0.121 0.000 2.792 531 T HA 0.510 4.941 4.350 0.136 0.000 0.280 531 T C -0.535 174.226 174.700 0.101 0.000 0.990 531 T CA -0.569 61.601 62.100 0.117 0.000 0.960 531 T CB 0.513 69.483 68.868 0.171 0.000 0.939 531 T HN 0.301 nan 8.240 nan 0.000 0.439 532 L N 3.319 124.588 121.223 0.077 0.000 2.282 532 L HA 0.656 5.077 4.340 0.136 0.000 0.288 532 L C -0.577 176.338 176.870 0.075 0.000 1.033 532 L CA -1.016 53.861 54.840 0.062 0.000 0.807 532 L CB 1.459 43.542 42.059 0.040 0.000 1.209 532 L HN 0.329 nan 8.230 nan 0.000 0.423 533 V N 1.845 121.803 119.914 0.072 0.000 2.409 533 V HA 0.302 4.504 4.120 0.136 0.000 0.291 533 V C 0.140 176.259 176.094 0.043 0.000 1.020 533 V CA -0.638 61.710 62.300 0.079 0.000 0.848 533 V CB 1.864 33.743 31.823 0.093 0.000 0.990 533 V HN 0.866 nan 8.190 nan 0.000 0.430 534 S N 6.155 121.878 115.700 0.039 0.000 2.513 534 S HA 0.512 5.063 4.470 0.136 0.000 0.276 534 S C -2.400 172.212 174.600 0.020 0.000 1.254 534 S CA -1.404 56.810 58.200 0.023 0.000 1.053 534 S CB 0.909 64.120 63.200 0.019 0.000 0.958 534 S HN 0.581 nan 8.310 nan 0.000 0.491 535 P HA 0.145 nan 4.420 nan 0.000 0.260 535 P C -1.898 175.407 177.300 0.008 0.000 1.172 535 P CA -0.528 62.574 63.100 0.004 0.000 0.760 535 P CB -0.651 31.049 31.700 -0.000 0.000 0.773 541 E N 1.376 121.586 120.200 0.017 0.000 2.250 541 E HA 0.481 4.912 4.350 0.136 0.000 0.269 541 E C -0.324 176.301 176.600 0.042 0.000 1.018 541 E CA -0.844 55.574 56.400 0.029 0.000 0.873 541 E CB 0.971 30.692 29.700 0.034 0.000 1.134 541 E HN 0.168 nan 8.360 nan 0.000 0.403 542 I N 2.335 122.948 120.570 0.071 0.000 2.441 542 I HA 0.080 4.331 4.170 0.136 0.000 0.287 542 I C 0.500 176.675 176.117 0.097 0.000 1.049 542 I CA -0.047 61.315 61.300 0.103 0.000 1.381 542 I CB 0.736 38.852 38.000 0.192 0.000 1.409 542 I HN 0.552 nan 8.210 nan 0.000 0.523 543 S N 5.725 121.463 115.700 0.064 0.000 2.654 543 S HA 0.341 4.892 4.470 0.136 0.000 0.283 543 S C 1.236 175.850 174.600 0.024 0.000 1.180 543 S CA -0.580 57.639 58.200 0.033 0.000 1.021 543 S CB 1.201 64.411 63.200 0.015 0.000 1.018 543 S HN 0.598 nan 8.310 nan 0.000 0.532 544 R N 0.973 121.464 120.500 -0.015 0.000 2.189 544 R HA -0.052 4.370 4.340 0.136 0.000 0.223 544 R C 0.780 177.060 176.300 -0.033 0.000 1.092 544 R CA 1.323 57.396 56.100 -0.045 0.000 0.989 544 R CB -0.266 29.985 30.300 -0.081 0.000 0.876 544 R HN 0.640 nan 8.270 nan 0.000 0.457 545 D N 0.401 120.789 120.400 -0.021 0.000 2.265 545 D HA -0.129 4.592 4.640 0.136 0.000 0.208 545 D C 0.721 177.019 176.300 -0.003 0.000 0.977 545 D CA 1.177 55.167 54.000 -0.016 0.000 0.871 545 D CB -0.220 40.573 40.800 -0.012 0.000 0.925 545 D HN 0.390 nan 8.370 nan 0.000 0.485 546 N N -0.178 118.531 118.700 0.014 0.000 2.280 546 N HA 0.126 4.948 4.740 0.136 0.000 0.192 546 N C 0.399 175.936 175.510 0.045 0.000 1.109 546 N CA -0.085 52.984 53.050 0.031 0.000 0.855 546 N CB 0.594 39.110 38.487 0.048 0.000 0.974 546 N HN 0.306 nan 8.380 nan 0.000 0.482 547 I N -1.909 118.680 120.570 0.031 0.000 2.530 547 I HA 0.615 4.867 4.170 0.136 0.000 0.297 547 I C -1.378 174.740 176.117 0.001 0.000 1.011 547 I CA -1.264 60.060 61.300 0.040 0.000 1.107 547 I CB 1.822 39.851 38.000 0.049 0.000 1.285 547 I HN -0.250 nan 8.210 nan 0.000 0.436 548 L N 6.699 127.929 121.223 0.012 0.000 2.438 548 L HA 0.525 4.946 4.340 0.136 0.000 0.270 548 L C -1.281 175.587 176.870 -0.003 0.000 0.972 548 L CA -0.182 54.651 54.840 -0.011 0.000 0.831 548 L CB 1.619 43.676 42.059 -0.002 0.000 1.273 548 L HN 0.960 nan 8.230 nan 0.000 0.405 549 C N 5.721 125.001 119.300 -0.034 0.000 2.255 549 C HA 0.561 5.103 4.460 0.136 0.000 0.326 549 C C -0.231 174.751 174.990 -0.014 0.000 1.258 549 C CA -0.780 58.228 59.018 -0.017 0.000 1.676 549 C CB -0.327 27.384 27.740 -0.047 0.000 2.314 549 C HN 0.696 nan 8.230 nan 0.000 0.509 550 K N 7.011 127.424 120.400 0.023 0.000 2.262 550 K HA 0.472 4.873 4.320 0.136 0.000 0.282 550 K C -0.518 176.111 176.600 0.048 0.000 1.066 550 K CA 0.139 56.447 56.287 0.035 0.000 0.901 550 K CB 1.033 33.557 32.500 0.039 0.000 1.089 550 K HN 0.697 nan 8.250 nan 0.000 0.476 551 I N 1.943 122.549 120.570 0.059 0.000 2.404 551 I HA 0.191 4.443 4.170 0.136 0.000 0.293 551 I C -0.015 176.157 176.117 0.092 0.000 0.992 551 I CA -0.579 60.766 61.300 0.074 0.000 1.149 551 I CB 2.060 40.101 38.000 0.070 0.000 1.315 551 I HN 0.319 nan 8.210 nan 0.000 0.446 552 T N 5.352 119.954 114.554 0.079 0.000 2.792 552 T HA 0.354 4.786 4.350 0.136 0.000 0.280 552 T C -1.163 173.600 174.700 0.104 0.000 0.990 552 T CA -0.373 61.775 62.100 0.079 0.000 0.960 552 T CB 0.784 69.668 68.868 0.027 0.000 0.939 552 T HN 0.342 nan 8.240 nan 0.000 0.439 553 Y N 4.471 124.774 120.300 0.004 0.000 2.341 553 Y HA 0.606 5.240 4.550 0.140 0.000 0.338 553 Y C -0.661 175.248 175.900 0.015 0.000 0.965 553 Y CA -0.970 57.128 58.100 -0.002 0.000 1.108 553 Y CB 0.962 39.447 38.460 0.042 0.000 1.180 553 Y HN 0.501 nan 8.280 nan 0.000 0.458 554 V N 2.617 122.219 119.914 -0.520 0.000 2.680 554 V HA 1.017 5.218 4.120 0.136 0.000 0.309 554 V C -0.844 174.948 176.094 -0.504 0.000 1.052 554 V CA -0.716 61.386 62.300 -0.330 0.000 0.908 554 V CB 1.207 32.983 31.823 -0.077 0.000 1.001 554 V HN 1.088 nan 8.190 nan 0.000 0.431 555 A N 3.451 126.114 122.820 -0.262 0.000 2.375 555 A HA 0.724 5.125 4.320 0.136 0.000 0.295 555 A C -0.665 176.903 177.584 -0.026 0.000 1.066 555 A CA -0.646 51.302 52.037 -0.149 0.000 0.722 555 A CB 0.979 19.943 19.000 -0.060 0.000 1.206 555 A HN 0.871 nan 8.150 nan 0.000 0.435 556 N N 1.942 120.654 118.700 0.020 0.000 2.518 556 N HA 0.448 5.269 4.740 0.136 0.000 0.254 556 N C -1.397 174.134 175.510 0.035 0.000 0.979 556 N CA -0.182 52.888 53.050 0.033 0.000 0.930 556 N CB 2.164 40.677 38.487 0.043 0.000 1.152 556 N HN 0.337 nan 8.380 nan 0.000 0.505 557 V N 2.592 122.525 119.914 0.032 0.000 2.448 557 V HA 0.270 4.471 4.120 0.136 0.000 0.295 557 V C 0.048 176.147 176.094 0.007 0.000 1.025 557 V CA -0.916 61.399 62.300 0.024 0.000 0.859 557 V CB 1.847 33.694 31.823 0.040 0.000 0.988 557 V HN 0.562 nan 8.190 nan 0.000 0.431 558 N N 6.515 125.219 118.700 0.006 0.000 2.457 558 N HA 0.360 5.181 4.740 0.136 0.000 0.250 558 N C -1.961 173.544 175.510 -0.008 0.000 0.982 558 N CA -1.999 51.051 53.050 0.001 0.000 0.941 558 N CB 2.395 40.890 38.487 0.014 0.000 1.120 558 N HN 0.249 nan 8.380 nan 0.000 0.505 559 P HA 0.074 nan 4.420 nan 0.000 0.231 559 P C 0.553 177.845 177.300 -0.014 0.000 1.158 559 P CA 0.856 63.932 63.100 -0.040 0.000 0.763 559 P CB 0.117 31.772 31.700 -0.075 0.000 0.805 560 G N -2.210 106.594 108.800 0.007 0.000 2.159 560 G HA2 -0.013 4.029 3.960 0.136 0.000 0.256 560 G HA3 -0.013 4.029 3.960 0.136 0.000 0.256 560 G C 0.436 175.361 174.900 0.041 0.000 0.977 560 G CA -0.224 44.893 45.100 0.029 0.000 0.652 560 G HN 0.796 nan 8.290 nan 0.000 0.531 561 G N -2.338 106.487 108.800 0.041 0.000 2.322 561 G HA2 0.464 4.505 3.960 0.136 0.000 0.295 561 G HA3 0.464 4.505 3.960 0.136 0.000 0.295 561 G C -0.883 174.077 174.900 0.099 0.000 1.369 561 G CA 0.042 45.192 45.100 0.084 0.000 0.821 561 G HN 1.185 nan 8.290 nan 0.000 0.536 562 W N 1.006 122.295 121.300 -0.019 0.000 2.181 562 W HA 0.568 5.311 4.660 0.138 0.000 0.335 562 W C 0.247 176.743 176.519 -0.039 0.000 1.310 562 W CA 1.291 58.619 57.345 -0.028 0.000 1.226 562 W CB 0.820 30.262 29.460 -0.031 0.000 1.155 562 W HN 1.059 nan 8.180 nan 0.000 0.565 563 A N 6.620 128.842 122.820 -0.998 0.000 2.594 563 A HA 0.597 4.998 4.320 0.136 0.000 0.295 563 A C -2.823 173.811 177.584 -1.582 0.000 1.071 563 A CA -1.597 49.790 52.037 -1.084 0.000 0.685 563 A CB 1.203 19.910 19.000 -0.488 0.000 1.285 563 A HN 0.390 nan 8.150 nan 0.000 0.405 564 P HA 0.306 nan 4.420 nan 0.000 0.267 564 P C 0.895 177.935 177.300 -0.433 0.000 1.209 564 P CA 0.596 63.234 63.100 -0.769 0.000 0.763 564 P CB 1.147 32.616 31.700 -0.384 0.000 0.816 565 A N 3.891 126.535 122.820 -0.293 0.000 1.883 565 A HA -0.206 4.195 4.320 0.136 0.000 0.217 565 A C 2.212 179.727 177.584 -0.114 0.000 1.186 565 A CA 2.358 54.289 52.037 -0.177 0.000 0.624 565 A CB -1.602 17.342 19.000 -0.093 0.000 0.822 565 A HN 0.581 nan 8.150 nan 0.000 0.444 566 S N -0.431 115.221 115.700 -0.079 0.000 2.382 566 S HA -0.117 4.435 4.470 0.136 0.000 0.228 566 S C 1.761 176.335 174.600 -0.043 0.000 1.027 566 S CA 1.440 59.615 58.200 -0.041 0.000 0.991 566 S CB -0.935 62.257 63.200 -0.012 0.000 0.823 566 S HN 0.258 nan 8.310 nan 0.000 0.469 567 V N 2.084 121.955 119.914 -0.072 0.000 2.270 567 V HA -0.100 4.102 4.120 0.136 0.000 0.245 567 V C 2.608 178.663 176.094 -0.066 0.000 1.043 567 V CA 1.802 64.067 62.300 -0.059 0.000 1.014 567 V CB -0.940 30.827 31.823 -0.093 0.000 0.645 567 V HN 0.400 nan 8.190 nan 0.000 0.447 568 L N -0.494 120.662 121.223 -0.113 0.000 2.043 568 L HA -0.224 4.197 4.340 0.136 0.000 0.212 568 L C 2.774 179.620 176.870 -0.040 0.000 1.075 568 L CA 1.936 56.719 54.840 -0.094 0.000 0.752 568 L CB -0.500 41.478 42.059 -0.134 0.000 0.891 568 L HN 0.220 nan 8.230 nan 0.000 0.432 569 R N -0.891 119.587 120.500 -0.037 0.000 2.092 569 R HA -0.076 4.345 4.340 0.136 0.000 0.231 569 R C 2.361 178.671 176.300 0.017 0.000 1.119 569 R CA 1.102 57.200 56.100 -0.004 0.000 0.970 569 R CB -0.420 29.871 30.300 -0.015 0.000 0.864 569 R HN 0.371 nan 8.270 nan 0.000 0.440 570 A N 0.565 123.389 122.820 0.007 0.000 1.930 570 A HA -0.079 4.322 4.320 0.136 0.000 0.217 570 A C 2.286 179.884 177.584 0.023 0.000 1.175 570 A CA 1.105 53.153 52.037 0.019 0.000 0.627 570 A CB -0.361 18.650 19.000 0.018 0.000 0.815 570 A HN 0.097 nan 8.150 nan 0.000 0.443 571 V N -0.118 119.802 119.914 0.009 0.000 2.358 571 V HA -0.221 3.981 4.120 0.136 0.000 0.246 571 V C 3.050 179.143 176.094 -0.001 0.000 1.047 571 V CA 1.856 64.154 62.300 -0.004 0.000 1.035 571 V CB -1.184 30.623 31.823 -0.027 0.000 0.658 571 V HN 0.600 nan 8.190 nan 0.000 0.452 572 A N -0.103 122.742 122.820 0.043 0.000 1.902 572 A HA -0.274 4.127 4.320 0.136 0.000 0.217 572 A C 2.335 180.059 177.584 0.234 0.000 1.181 572 A CA 2.223 54.361 52.037 0.169 0.000 0.623 572 A CB -0.498 18.671 19.000 0.283 0.000 0.818 572 A HN 0.527 nan 8.150 nan 0.000 0.443 573 K N -0.553 119.931 120.400 0.139 0.000 2.147 573 K HA -0.150 4.251 4.320 0.136 0.000 0.205 573 K C 2.293 178.951 176.600 0.096 0.000 1.049 573 K CA 1.461 57.818 56.287 0.116 0.000 0.936 573 K CB -0.144 32.395 32.500 0.065 0.000 0.722 573 K HN 0.473 nan 8.250 nan 0.000 0.446 574 R N 0.185 120.726 120.500 0.067 0.000 2.055 574 R HA -0.059 4.362 4.340 0.136 0.000 0.226 574 R C 1.735 178.067 176.300 0.053 0.000 1.135 574 R CA 1.261 57.390 56.100 0.049 0.000 0.959 574 R CB 0.098 30.416 30.300 0.029 0.000 0.854 574 R HN 0.138 nan 8.270 nan 0.000 0.431 575 E N -0.296 119.914 120.200 0.016 0.000 2.158 575 E HA -0.137 4.294 4.350 0.136 0.000 0.191 575 E C 1.862 178.470 176.600 0.012 0.000 0.982 575 E CA 0.991 57.370 56.400 -0.035 0.000 0.823 575 E CB -0.199 29.403 29.700 -0.163 0.000 0.766 575 E HN 0.458 nan 8.360 nan 0.000 0.468 576 Y N 1.122 121.499 120.300 0.128 0.000 2.163 576 Y HA -0.116 4.512 4.550 0.131 0.000 0.288 576 Y C -0.353 175.637 175.900 0.151 0.000 1.136 576 Y CA 1.535 59.748 58.100 0.188 0.000 1.147 576 Y CB -1.355 37.211 38.460 0.177 0.000 0.987 576 Y HN 0.156 nan 8.280 nan 0.000 0.509 577 P HA -0.189 nan 4.420 nan 0.000 0.218 577 P C 1.165 178.501 177.300 0.060 0.000 1.149 577 P CA 1.718 64.867 63.100 0.081 0.000 0.817 577 P CB -0.018 31.708 31.700 0.043 0.000 0.785 578 K N -0.706 119.753 120.400 0.098 0.000 2.057 578 K HA -0.167 4.235 4.320 0.136 0.000 0.207 578 K C 2.131 178.812 176.600 0.135 0.000 1.049 578 K CA 1.228 57.570 56.287 0.093 0.000 0.931 578 K CB -0.561 31.993 32.500 0.091 0.000 0.714 578 K HN -0.009 nan 8.250 nan 0.000 0.440 579 F N 1.627 121.611 119.950 0.056 0.000 2.102 579 F HA -0.162 4.462 4.527 0.162 0.000 0.298 579 F C 1.652 177.504 175.800 0.087 0.000 1.105 579 F CA 1.313 59.370 58.000 0.095 0.000 1.239 579 F CB -0.532 38.502 39.000 0.057 0.000 0.991 579 F HN -0.059 nan 8.300 nan 0.000 0.474 580 L N 0.370 121.227 121.223 -0.609 0.000 2.046 580 L HA -0.210 4.211 4.340 0.136 0.000 0.208 580 L C 2.658 179.362 176.870 -0.277 0.000 1.077 580 L CA 1.942 56.355 54.840 -0.711 0.000 0.747 580 L CB -0.757 41.091 42.059 -0.352 0.000 0.896 580 L HN 0.173 nan 8.230 nan 0.000 0.432 581 K N 0.101 120.430 120.400 -0.118 0.000 2.025 581 K HA -0.210 4.191 4.320 0.136 0.000 0.207 581 K C 2.355 178.934 176.600 -0.035 0.000 1.049 581 K CA 1.262 57.533 56.287 -0.027 0.000 0.933 581 K CB -0.024 32.474 32.500 -0.004 0.000 0.714 581 K HN 0.065 nan 8.250 nan 0.000 0.438 582 R N -0.392 120.111 120.500 0.005 0.000 2.062 582 R HA -0.153 4.268 4.340 0.136 0.000 0.231 582 R C 2.240 178.587 176.300 0.079 0.000 1.136 582 R CA 1.714 57.860 56.100 0.077 0.000 0.948 582 R CB -0.473 29.927 30.300 0.166 0.000 0.845 582 R HN 0.259 nan 8.270 nan 0.000 0.430 583 F N 1.769 121.641 119.950 -0.129 0.000 2.102 583 F HA -0.216 4.394 4.527 0.138 0.000 0.298 583 F C 2.341 178.000 175.800 -0.235 0.000 1.105 583 F CA 2.326 60.168 58.000 -0.263 0.000 1.239 583 F CB -0.804 37.814 39.000 -0.637 0.000 0.991 583 F HN 0.179 nan 8.300 nan 0.000 0.474 584 T N -2.871 111.392 114.554 -0.486 0.000 2.821 584 T HA -0.179 4.252 4.350 0.136 0.000 0.267 584 T C 2.272 176.716 174.700 -0.426 0.000 1.046 584 T CA 1.391 63.154 62.100 -0.561 0.000 1.139 584 T CB -1.052 67.575 68.868 -0.402 0.000 0.871 584 T HN 0.323 nan 8.240 nan 0.000 0.454 585 S N 0.201 115.751 115.700 -0.250 0.000 2.382 585 S HA -0.128 4.424 4.470 0.136 0.000 0.228 585 S C 1.793 176.281 174.600 -0.186 0.000 1.027 585 S CA 0.972 59.066 58.200 -0.176 0.000 0.991 585 S CB -0.781 62.373 63.200 -0.077 0.000 0.823 585 S HN 0.661 nan 8.310 nan 0.000 0.469 586 Y N 2.072 122.196 120.300 -0.293 0.000 2.145 586 Y HA -0.110 4.518 4.550 0.130 0.000 0.286 586 Y C 2.117 177.736 175.900 -0.468 0.000 1.145 586 Y CA 1.802 59.735 58.100 -0.278 0.000 1.148 586 Y CB -0.661 37.712 38.460 -0.146 0.000 0.981 586 Y HN 0.125 nan 8.280 nan 0.000 0.507 587 V N 0.787 120.259 119.914 -0.738 0.000 2.343 587 V HA -0.346 3.855 4.120 0.136 0.000 0.247 587 V C 2.290 177.980 176.094 -0.673 0.000 1.051 587 V CA 2.288 64.037 62.300 -0.919 0.000 1.036 587 V CB -0.827 30.512 31.823 -0.806 0.000 0.654 587 V HN 0.457 nan 8.190 nan 0.000 0.451 588 Q N -0.279 119.231 119.800 -0.482 0.000 2.061 588 Q HA -0.289 4.133 4.340 0.136 0.000 0.204 588 Q C 2.404 178.208 176.000 -0.327 0.000 0.984 588 Q CA 2.122 57.718 55.803 -0.345 0.000 0.846 588 Q CB -0.231 28.350 28.738 -0.263 0.000 0.902 588 Q HN 0.750 nan 8.270 nan 0.000 0.421 589 E N 0.818 120.811 120.200 -0.346 0.000 2.077 589 E HA -0.192 4.240 4.350 0.136 0.000 0.193 589 E C 1.667 178.064 176.600 -0.339 0.000 0.989 589 E CA 0.913 57.141 56.400 -0.286 0.000 0.800 589 E CB 0.176 29.738 29.700 -0.230 0.000 0.746 589 E HN 0.120 nan 8.360 nan 0.000 0.452 590 K N -0.403 119.666 120.400 -0.551 0.000 2.365 590 K HA -0.030 4.372 4.320 0.136 0.000 0.197 590 K C 1.912 178.319 176.600 -0.322 0.000 1.042 590 K CA 1.380 57.364 56.287 -0.504 0.000 0.987 590 K CB 0.308 32.295 32.500 -0.856 0.000 0.779 590 K HN 0.282 nan 8.250 nan 0.000 0.484 591 T N -2.507 111.845 114.554 -0.337 0.000 2.990 591 T HA 0.259 4.690 4.350 0.136 0.000 0.250 591 T C 0.805 175.402 174.700 -0.172 0.000 1.041 591 T CA -0.236 61.735 62.100 -0.216 0.000 1.010 591 T CB 0.217 68.946 68.868 -0.232 0.000 1.003 591 T HN 0.028 nan 8.240 nan 0.000 0.499 592 A N 1.023 123.735 122.820 -0.179 0.000 2.567 592 A HA 0.490 4.891 4.320 0.136 0.000 0.240 592 A C 1.788 179.312 177.584 -0.101 0.000 1.053 592 A CA 0.428 52.384 52.037 -0.134 0.000 0.755 592 A CB -1.189 17.734 19.000 -0.129 0.000 0.978 592 A HN 1.550 nan 8.150 nan 0.000 0.507 593 G N 1.695 110.446 108.800 -0.083 0.000 2.189 593 G HA2 -0.255 3.787 3.960 0.136 0.000 0.267 593 G HA3 -0.255 3.787 3.960 0.136 0.000 0.267 593 G C 0.273 175.139 174.900 -0.056 0.000 0.975 593 G CA 1.038 46.102 45.100 -0.061 0.000 0.644 593 G HN 0.877 nan 8.290 nan 0.000 0.537 594 K N 0.549 120.907 120.400 -0.070 0.000 2.166 594 K HA 0.521 4.922 4.320 0.136 0.000 0.245 594 K C -2.493 174.066 176.600 -0.068 0.000 0.967 594 K CA -2.103 54.146 56.287 -0.062 0.000 0.863 594 K CB 1.376 33.837 32.500 -0.065 0.000 1.107 594 K HN -0.065 nan 8.250 nan 0.000 0.436 595 P HA 0.013 nan 4.420 nan 0.000 0.266 595 P C -0.571 176.669 177.300 -0.100 0.000 1.195 595 P CA 0.190 63.260 63.100 -0.049 0.000 0.768 595 P CB 0.303 31.988 31.700 -0.025 0.000 0.838 596 I N 2.795 123.287 120.570 -0.131 0.000 2.471 596 I HA 0.063 4.315 4.170 0.136 0.000 0.286 596 I C 0.555 176.480 176.117 -0.319 0.000 1.079 596 I CA -0.440 60.668 61.300 -0.319 0.000 1.398 596 I CB 0.332 38.004 38.000 -0.547 0.000 1.403 596 I HN 0.195 nan 8.210 nan 0.000 0.530 597 L N 8.661 129.674 121.223 -0.350 0.000 2.270 597 L HA 0.448 4.870 4.340 0.136 0.000 0.286 597 L C -0.607 176.087 176.870 -0.294 0.000 1.059 597 L CA 0.256 54.933 54.840 -0.271 0.000 0.839 597 L CB -0.274 41.581 42.059 -0.339 0.000 1.221 597 L HN 0.251 nan 8.230 nan 0.000 0.431 598 F N 0.000 119.968 119.950 0.030 0.000 2.286 598 F HA 0.000 4.609 4.527 0.137 0.000 0.279 598 F CA 0.000 58.069 58.000 0.115 0.000 1.383 598 F CB 0.000 39.064 39.000 0.107 0.000 1.145 598 F HN 0.000 nan 8.300 nan 0.000 0.574