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 2nrv_1_A DATA FIRST_RESID 340 DATA SEQUENCE RGLRKEALEE LMKLLNMKDF PYRIEGIDIS HLQGKYTVAS LVVFEDGFPK DATA SEQUENCE KGDYRRYKIE QDHPDDYESI RTVVKRRYSK HPLPNLLFVD GGIGQVNAAI DATA SEQUENCE EALKEIGKDC PVVGLAKKEE TVVFENREIH LPHDHPVLRL LVQIRDETHR DATA SEQUENCE FAVSYHRKRR EKESLRSVLD NVPGIGPIRK KKLIEHFGSL ENIRSASLEE DATA SEQUENCE IARVIGSTEI ARRVLDIL 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 340 R HA 0.000 nan 4.340 nan 0.000 0.208 340 R C 0.000 176.330 176.300 0.049 0.000 0.893 340 R CA 0.000 56.168 56.100 0.113 0.000 0.921 340 R CB 0.000 30.344 30.300 0.073 0.000 0.687 341 G N 2.835 111.505 108.800 -0.216 0.000 2.766 341 G HA2 0.540 4.493 3.960 -0.013 0.000 0.288 341 G HA3 0.540 4.493 3.960 -0.013 0.000 0.288 341 G C -1.254 173.398 174.900 -0.413 0.000 1.408 341 G CA -1.015 43.698 45.100 -0.646 0.000 0.852 341 G HN 0.351 nan 8.290 nan 0.000 0.487 342 L N 1.280 122.244 121.223 -0.432 0.000 2.305 342 L HA 0.463 4.796 4.340 -0.013 0.000 0.281 342 L C 0.462 177.190 176.870 -0.236 0.000 1.085 342 L CA -1.034 53.615 54.840 -0.318 0.000 0.813 342 L CB 0.861 42.694 42.059 -0.378 0.000 1.157 342 L HN 0.203 nan 8.230 nan 0.000 0.436 343 R N 2.262 122.669 120.500 -0.155 0.000 2.491 343 R HA 0.020 4.352 4.340 -0.013 0.000 0.283 343 R C 1.038 177.327 176.300 -0.018 0.000 1.072 343 R CA -0.014 56.040 56.100 -0.076 0.000 1.048 343 R CB 0.617 30.881 30.300 -0.059 0.000 0.983 343 R HN 0.570 nan 8.270 nan 0.000 0.450 344 K N 3.034 123.460 120.400 0.043 0.000 2.074 344 K HA -0.242 4.071 4.320 -0.013 0.000 0.209 344 K C 1.386 178.060 176.600 0.124 0.000 1.048 344 K CA 2.224 58.593 56.287 0.137 0.000 0.926 344 K CB 0.193 32.756 32.500 0.105 0.000 0.713 344 K HN 0.690 nan 8.250 nan 0.000 0.444 345 E N -0.170 120.060 120.200 0.050 0.000 2.110 345 E HA -0.186 4.157 4.350 -0.013 0.000 0.193 345 E C 1.876 178.478 176.600 0.003 0.000 0.988 345 E CA 1.141 57.557 56.400 0.027 0.000 0.804 345 E CB -0.304 29.395 29.700 -0.000 0.000 0.745 345 E HN 0.345 nan 8.360 nan 0.000 0.458 346 A N 1.515 124.319 122.820 -0.028 0.000 1.968 346 A HA -0.018 4.294 4.320 -0.013 0.000 0.217 346 A C 2.273 179.810 177.584 -0.078 0.000 1.169 346 A CA 0.857 52.856 52.037 -0.063 0.000 0.638 346 A CB -0.568 18.376 19.000 -0.093 0.000 0.812 346 A HN 0.236 nan 8.150 nan 0.000 0.446 347 L N -0.588 120.594 121.223 -0.067 0.000 2.046 347 L HA -0.208 4.124 4.340 -0.013 0.000 0.208 347 L C 2.546 179.351 176.870 -0.107 0.000 1.077 347 L CA 1.653 56.400 54.840 -0.154 0.000 0.747 347 L CB -0.594 41.347 42.059 -0.196 0.000 0.896 347 L HN 0.450 nan 8.230 nan 0.000 0.432 348 E N -0.054 120.190 120.200 0.074 0.000 2.085 348 E HA -0.237 4.106 4.350 -0.013 0.000 0.194 348 E C 2.107 178.714 176.600 0.012 0.000 0.994 348 E CA 1.223 57.682 56.400 0.098 0.000 0.801 348 E CB -0.075 29.704 29.700 0.132 0.000 0.743 348 E HN 0.506 nan 8.360 nan 0.000 0.453 349 E N 0.529 120.723 120.200 -0.010 0.000 2.110 349 E HA -0.192 4.150 4.350 -0.013 0.000 0.193 349 E C 2.206 178.783 176.600 -0.039 0.000 0.988 349 E CA 0.619 57.010 56.400 -0.016 0.000 0.804 349 E CB -0.091 29.598 29.700 -0.019 0.000 0.745 349 E HN 0.124 nan 8.360 nan 0.000 0.458 350 L N 0.880 122.052 121.223 -0.086 0.000 2.017 350 L HA -0.182 4.150 4.340 -0.013 0.000 0.208 350 L C 2.352 179.122 176.870 -0.167 0.000 1.073 350 L CA 1.670 56.423 54.840 -0.145 0.000 0.745 350 L CB -0.406 41.535 42.059 -0.196 0.000 0.894 350 L HN 0.135 nan 8.230 nan 0.000 0.432 351 M N -0.690 118.820 119.600 -0.151 0.000 2.088 351 M HA -0.331 4.141 4.480 -0.013 0.000 0.256 351 M C 2.453 178.706 176.300 -0.079 0.000 1.071 351 M CA 2.292 57.520 55.300 -0.120 0.000 1.097 351 M CB -0.246 32.315 32.600 -0.065 0.000 1.315 351 M HN 0.294 nan 8.290 nan 0.000 0.406 352 K N -0.041 120.332 120.400 -0.046 0.000 2.032 352 K HA -0.225 4.087 4.320 -0.013 0.000 0.209 352 K C 1.882 178.455 176.600 -0.044 0.000 1.048 352 K CA 1.514 57.786 56.287 -0.025 0.000 0.927 352 K CB -0.288 32.210 32.500 -0.003 0.000 0.712 352 K HN 0.251 nan 8.250 nan 0.000 0.441 353 L N 1.233 122.412 121.223 -0.074 0.000 2.012 353 L HA -0.151 4.181 4.340 -0.013 0.000 0.210 353 L C 1.732 178.508 176.870 -0.158 0.000 1.073 353 L CA 1.636 56.415 54.840 -0.101 0.000 0.748 353 L CB -0.156 41.827 42.059 -0.127 0.000 0.891 353 L HN 0.196 nan 8.230 nan 0.000 0.431 354 L N -0.644 120.415 121.223 -0.274 0.000 2.612 354 L HA 0.111 4.443 4.340 -0.013 0.000 0.230 354 L C 0.267 177.097 176.870 -0.067 0.000 1.140 354 L CA 0.068 54.631 54.840 -0.462 0.000 0.896 354 L CB -0.833 40.718 42.059 -0.847 0.000 1.065 354 L HN 0.388 nan 8.230 nan 0.000 0.447 355 N N 0.314 119.001 118.700 -0.020 0.000 2.714 355 N HA -0.212 4.520 4.740 -0.013 0.000 0.252 355 N C -0.121 175.412 175.510 0.039 0.000 1.014 355 N CA 0.402 53.472 53.050 0.033 0.000 0.735 355 N CB -0.911 37.622 38.487 0.076 0.000 0.924 355 N HN 0.373 nan 8.380 nan 0.000 0.540 356 M N 0.337 119.935 119.600 -0.003 0.000 2.185 356 M HA 0.091 4.563 4.480 -0.013 0.000 0.357 356 M C 1.488 177.800 176.300 0.020 0.000 1.260 356 M CA 0.160 55.464 55.300 0.006 0.000 1.124 356 M CB 0.917 33.491 32.600 -0.042 0.000 1.600 356 M HN 0.091 nan 8.290 nan 0.000 0.467 357 K N 0.849 121.268 120.400 0.032 0.000 2.305 357 K HA 0.011 4.323 4.320 -0.013 0.000 0.199 357 K C -0.371 176.261 176.600 0.053 0.000 1.047 357 K CA 0.709 57.019 56.287 0.039 0.000 0.976 357 K CB 0.323 32.843 32.500 0.034 0.000 0.765 357 K HN 0.623 nan 8.250 nan 0.000 0.474 358 D N -0.165 120.267 120.400 0.054 0.000 2.185 358 D HA 0.101 4.734 4.640 -0.013 0.000 0.247 358 D C -0.900 175.465 176.300 0.108 0.000 1.027 358 D CA -0.596 53.455 54.000 0.086 0.000 0.861 358 D CB 0.930 41.772 40.800 0.071 0.000 1.202 358 D HN -0.137 nan 8.370 nan 0.000 0.453 359 F N 3.612 123.583 119.950 0.034 0.000 2.572 359 F HA 0.184 4.700 4.527 -0.018 0.000 0.370 359 F C -1.587 174.258 175.800 0.075 0.000 1.103 359 F CA -1.562 56.466 58.000 0.047 0.000 1.286 359 F CB 0.791 39.828 39.000 0.061 0.000 1.105 359 F HN 0.107 nan 8.300 nan 0.000 0.583 360 P HA -0.023 nan 4.420 nan 0.000 0.235 360 P C -0.022 177.127 177.300 -0.253 0.000 1.765 360 P CA 0.415 63.270 63.100 -0.409 0.000 1.034 360 P CB -0.543 30.875 31.700 -0.470 0.000 1.984 361 Y N 2.472 122.798 120.300 0.043 0.000 2.200 361 Y HA -0.042 4.500 4.550 -0.014 0.000 0.290 361 Y C 1.094 177.083 175.900 0.148 0.000 1.137 361 Y CA 1.153 59.396 58.100 0.237 0.000 1.163 361 Y CB 0.348 38.974 38.460 0.277 0.000 0.988 361 Y HN 0.008 nan 8.280 nan 0.000 0.518 362 R N 1.302 121.873 120.500 0.120 0.000 2.393 362 R HA 0.480 4.813 4.340 -0.013 0.000 0.315 362 R C -1.806 174.528 176.300 0.058 0.000 0.952 362 R CA -0.426 55.707 56.100 0.055 0.000 0.842 362 R CB 0.578 30.969 30.300 0.152 0.000 1.163 362 R HN 0.200 nan 8.270 nan 0.000 0.450 363 I N 3.463 124.073 120.570 0.067 0.000 2.465 363 I HA 0.331 4.493 4.170 -0.013 0.000 0.291 363 I C -0.337 175.877 176.117 0.162 0.000 1.014 363 I CA -0.738 60.605 61.300 0.072 0.000 1.093 363 I CB 2.221 40.207 38.000 -0.023 0.000 1.267 363 I HN 0.535 nan 8.210 nan 0.000 0.431 364 E N 3.694 123.989 120.200 0.158 0.000 2.227 364 E HA 0.691 5.034 4.350 -0.013 0.000 0.268 364 E C -0.480 176.252 176.600 0.219 0.000 0.907 364 E CA -0.806 55.702 56.400 0.180 0.000 0.786 364 E CB 2.782 32.601 29.700 0.199 0.000 1.191 364 E HN 0.765 nan 8.360 nan 0.000 0.411 365 G N 1.641 110.573 108.800 0.219 0.000 2.571 365 G HA2 0.657 4.609 3.960 -0.013 0.000 0.304 365 G HA3 0.657 4.609 3.960 -0.013 0.000 0.304 365 G C -1.004 174.049 174.900 0.255 0.000 1.314 365 G CA -0.522 44.785 45.100 0.346 0.000 0.975 365 G HN 0.376 nan 8.290 nan 0.000 0.485 366 I N 1.486 122.206 120.570 0.250 0.000 2.436 366 I HA 0.295 4.458 4.170 -0.013 0.000 0.289 366 I C -1.014 175.207 176.117 0.172 0.000 1.010 366 I CA -0.744 60.655 61.300 0.165 0.000 1.098 366 I CB 2.350 40.407 38.000 0.095 0.000 1.266 366 I HN 0.385 nan 8.210 nan 0.000 0.434 367 D N 7.473 127.980 120.400 0.177 0.000 2.217 367 D HA 0.337 4.969 4.640 -0.013 0.000 0.243 367 D C -1.039 175.313 176.300 0.087 0.000 1.054 367 D CA -0.380 53.720 54.000 0.167 0.000 0.838 367 D CB 1.760 42.682 40.800 0.204 0.000 1.162 367 D HN 0.190 nan 8.370 nan 0.000 0.472 368 I N 2.635 123.247 120.570 0.070 0.000 2.330 368 I HA 0.214 4.376 4.170 -0.013 0.000 0.289 368 I C -0.162 175.969 176.117 0.024 0.000 1.001 368 I CA -0.529 60.797 61.300 0.043 0.000 1.193 368 I CB 0.996 39.026 38.000 0.049 0.000 1.345 368 I HN 0.222 nan 8.210 nan 0.000 0.461 369 S N 4.805 120.504 115.700 -0.002 0.000 2.594 369 S HA 0.376 4.838 4.470 -0.013 0.000 0.296 369 S C -0.760 173.839 174.600 -0.001 0.000 1.124 369 S CA -0.532 57.657 58.200 -0.019 0.000 1.011 369 S CB 1.519 64.675 63.200 -0.073 0.000 1.016 369 S HN 0.613 nan 8.310 nan 0.000 0.485 370 H N 2.323 121.343 119.070 -0.082 0.000 2.458 370 H HA 0.625 5.174 4.556 -0.013 0.000 0.330 370 H C -1.276 173.972 175.328 -0.133 0.000 1.111 370 H CA -0.590 55.399 56.048 -0.099 0.000 1.245 370 H CB 0.545 30.266 29.762 -0.069 0.000 1.456 370 H HN 0.341 nan 8.280 nan 0.000 0.488 371 L N 4.676 125.368 121.223 -0.885 0.000 2.277 371 L HA 0.221 4.554 4.340 -0.013 0.000 0.284 371 L C -0.064 176.237 176.870 -0.947 0.000 1.028 371 L CA -0.598 53.798 54.840 -0.739 0.000 0.835 371 L CB 0.974 42.602 42.059 -0.718 0.000 1.215 371 L HN 0.665 nan 8.230 nan 0.000 0.425 372 Q N 2.463 121.953 119.800 -0.516 0.000 2.304 372 Q HA 0.333 4.665 4.340 -0.013 0.000 0.301 372 Q C 1.315 177.184 176.000 -0.218 0.000 1.063 372 Q CA 1.455 57.114 55.803 -0.241 0.000 0.947 372 Q CB 0.500 29.204 28.738 -0.057 0.000 1.201 372 Q HN 0.836 nan 8.270 nan 0.000 0.389 373 G N 3.079 111.799 108.800 -0.134 0.000 2.184 373 G HA2 -0.278 3.675 3.960 -0.013 0.000 0.264 373 G HA3 -0.278 3.675 3.960 -0.013 0.000 0.264 373 G C 0.455 175.305 174.900 -0.084 0.000 0.975 373 G CA 0.654 45.677 45.100 -0.128 0.000 0.642 373 G HN 0.570 nan 8.290 nan 0.000 0.536 374 K N -1.210 119.106 120.400 -0.140 0.000 2.602 374 K HA 0.440 4.753 4.320 -0.013 0.000 0.245 374 K C 0.485 177.150 176.600 0.109 0.000 1.288 374 K CA 1.269 57.524 56.287 -0.054 0.000 0.782 374 K CB 0.270 32.625 32.500 -0.241 0.000 1.694 374 K HN 0.898 nan 8.250 nan 0.000 0.384 375 Y N -1.046 119.204 120.300 -0.083 0.000 2.641 375 Y HA 0.470 5.012 4.550 -0.013 0.000 0.333 375 Y C -0.906 174.981 175.900 -0.022 0.000 1.174 375 Y CA -1.204 56.904 58.100 0.012 0.000 1.057 375 Y CB 0.653 39.112 38.460 -0.002 0.000 1.322 375 Y HN -0.147 nan 8.280 nan 0.000 0.457 376 T N 2.507 117.258 114.554 0.328 0.000 2.817 376 T HA 0.501 4.843 4.350 -0.013 0.000 0.293 376 T C -0.506 174.298 174.700 0.173 0.000 0.964 376 T CA -0.531 61.719 62.100 0.250 0.000 1.085 376 T CB 0.963 69.977 68.868 0.242 0.000 0.921 376 T HN 0.536 nan 8.240 nan 0.000 0.502 377 V N 3.001 122.918 119.914 0.004 0.000 2.370 377 V HA 0.633 4.746 4.120 -0.013 0.000 0.279 377 V C 0.362 176.400 176.094 -0.093 0.000 1.029 377 V CA -1.008 61.218 62.300 -0.123 0.000 0.870 377 V CB 1.011 32.527 31.823 -0.511 0.000 0.984 377 V HN 1.054 nan 8.190 nan 0.000 0.451 378 A N 3.981 126.792 122.820 -0.014 0.000 2.292 378 A HA 0.765 5.077 4.320 -0.013 0.000 0.319 378 A C 0.133 177.739 177.584 0.038 0.000 1.206 378 A CA -0.343 51.722 52.037 0.047 0.000 0.835 378 A CB 0.797 19.877 19.000 0.133 0.000 1.164 378 A HN 0.711 nan 8.150 nan 0.000 0.505 379 S N 1.503 117.218 115.700 0.026 0.000 2.478 379 S HA 0.565 5.028 4.470 -0.013 0.000 0.312 379 S C -0.787 173.947 174.600 0.224 0.000 1.094 379 S CA -0.344 57.875 58.200 0.033 0.000 1.081 379 S CB 1.032 64.102 63.200 -0.217 0.000 1.007 379 S HN 0.695 nan 8.310 nan 0.000 0.475 380 L N 5.456 126.870 121.223 0.320 0.000 2.325 380 L HA 0.735 5.067 4.340 -0.013 0.000 0.281 380 L C -0.467 176.331 176.870 -0.120 0.000 1.004 380 L CA -0.650 54.287 54.840 0.162 0.000 0.823 380 L CB 1.091 43.273 42.059 0.205 0.000 1.236 380 L HN 0.531 nan 8.230 nan 0.000 0.415 381 V N 3.248 122.982 119.914 -0.300 0.000 2.850 381 V HA 0.787 4.900 4.120 -0.013 0.000 0.315 381 V C -0.716 175.123 176.094 -0.424 0.000 1.064 381 V CA -0.517 61.222 62.300 -0.936 0.000 0.979 381 V CB 1.917 33.205 31.823 -0.891 0.000 1.039 381 V HN 0.479 nan 8.190 nan 0.000 0.452 382 V N 3.077 122.752 119.914 -0.399 0.000 2.577 382 V HA 0.547 4.659 4.120 -0.013 0.000 0.303 382 V C -0.969 175.080 176.094 -0.075 0.000 1.042 382 V CA -0.189 62.091 62.300 -0.033 0.000 0.872 382 V CB 1.515 33.382 31.823 0.073 0.000 0.998 382 V HN 0.819 nan 8.190 nan 0.000 0.423 383 F N 2.522 122.475 119.950 0.006 0.000 2.444 383 F HA 0.565 5.085 4.527 -0.012 0.000 0.342 383 F C 0.312 176.068 175.800 -0.073 0.000 1.121 383 F CA -0.356 57.635 58.000 -0.014 0.000 0.997 383 F CB 1.785 40.740 39.000 -0.073 0.000 1.130 383 F HN 0.487 nan 8.300 nan 0.000 0.454 384 E N 2.478 122.715 120.200 0.062 0.000 2.176 384 E HA 0.184 4.526 4.350 -0.013 0.000 0.267 384 E C -0.770 175.729 176.600 -0.169 0.000 0.893 384 E CA -0.529 55.756 56.400 -0.192 0.000 0.761 384 E CB 1.124 30.739 29.700 -0.143 0.000 1.133 384 E HN 0.677 nan 8.360 nan 0.000 0.409 385 D N 3.575 123.718 120.400 -0.428 0.000 2.737 385 D HA -0.223 4.409 4.640 -0.013 0.000 0.233 385 D C 0.640 177.035 176.300 0.158 0.000 1.155 385 D CA 2.128 56.116 54.000 -0.020 0.000 0.667 385 D CB -1.153 39.727 40.800 0.132 0.000 1.060 385 D HN 0.939 nan 8.370 nan 0.000 0.427 386 G N -1.908 106.930 108.800 0.064 0.000 2.179 386 G HA2 -0.285 3.667 3.960 -0.013 0.000 0.260 386 G HA3 -0.285 3.667 3.960 -0.013 0.000 0.260 386 G C 0.232 175.050 174.900 -0.137 0.000 0.977 386 G CA 0.204 45.258 45.100 -0.078 0.000 0.641 386 G HN 0.455 nan 8.290 nan 0.000 0.533 387 F N 0.596 120.673 119.950 0.212 0.000 2.532 387 F HA 0.581 5.100 4.527 -0.013 0.000 0.321 387 F C -2.124 173.681 175.800 0.008 0.000 1.089 387 F CA -2.562 55.534 58.000 0.160 0.000 0.926 387 F CB 2.075 41.105 39.000 0.049 0.000 1.168 387 F HN -0.225 nan 8.300 nan 0.000 0.459 388 P HA -0.028 nan 4.420 nan 0.000 0.264 388 P C -0.979 176.252 177.300 -0.115 0.000 1.183 388 P CA 0.007 62.932 63.100 -0.291 0.000 0.763 388 P CB 0.449 31.994 31.700 -0.259 0.000 0.807 389 K N 3.413 123.761 120.400 -0.087 0.000 2.432 389 K HA 0.160 4.472 4.320 -0.013 0.000 0.226 389 K C 0.846 177.308 176.600 -0.230 0.000 1.057 389 K CA -0.333 55.901 56.287 -0.088 0.000 1.034 389 K CB 0.026 32.527 32.500 0.002 0.000 1.561 389 K HN 0.163 nan 8.250 nan 0.000 0.492 390 K N 0.734 120.833 120.400 -0.501 0.000 2.209 390 K HA -0.097 4.215 4.320 -0.013 0.000 0.204 390 K C 1.642 177.886 176.600 -0.592 0.000 1.048 390 K CA 1.340 57.019 56.287 -1.014 0.000 0.940 390 K CB 0.139 32.170 32.500 -0.782 0.000 0.729 390 K HN 0.696 nan 8.250 nan 0.000 0.451 391 G N 1.041 109.677 108.800 -0.272 0.000 2.471 391 G HA2 -0.199 3.753 3.960 -0.013 0.000 0.219 391 G HA3 -0.199 3.753 3.960 -0.013 0.000 0.219 391 G C 0.794 175.668 174.900 -0.043 0.000 1.125 391 G CA 0.702 45.725 45.100 -0.128 0.000 0.775 391 G HN 0.200 nan 8.290 nan 0.000 0.548 392 D N -1.206 119.194 120.400 0.000 0.000 2.349 392 D HA 0.144 4.776 4.640 -0.013 0.000 0.214 392 D C 0.010 176.396 176.300 0.143 0.000 1.063 392 D CA -0.446 53.605 54.000 0.086 0.000 0.847 392 D CB 0.095 40.956 40.800 0.102 0.000 0.933 392 D HN 0.153 nan 8.370 nan 0.000 0.513 393 Y N 1.345 121.531 120.300 -0.190 0.000 2.578 393 Y HA 0.250 4.791 4.550 -0.014 0.000 0.339 393 Y C 1.264 177.113 175.900 -0.085 0.000 1.231 393 Y CA -0.001 57.928 58.100 -0.285 0.000 1.461 393 Y CB 0.403 38.398 38.460 -0.775 0.000 1.323 393 Y HN -0.285 nan 8.280 nan 0.000 0.590 394 R N 2.029 122.627 120.500 0.163 0.000 2.739 394 R HA 0.559 4.891 4.340 -0.013 0.000 0.271 394 R C -0.767 175.578 176.300 0.074 0.000 1.010 394 R CA -1.152 54.982 56.100 0.057 0.000 0.897 394 R CB 2.534 32.739 30.300 -0.157 0.000 1.236 394 R HN 0.709 nan 8.270 nan 0.000 0.466 395 R N 0.627 121.015 120.500 -0.186 0.000 2.892 395 R HA 0.597 4.929 4.340 -0.013 0.000 0.265 395 R C -0.939 174.980 176.300 -0.635 0.000 1.025 395 R CA -0.815 55.136 56.100 -0.250 0.000 0.982 395 R CB 1.685 31.878 30.300 -0.177 0.000 1.185 395 R HN 0.453 nan 8.270 nan 0.000 0.484 396 Y N 0.112 120.381 120.300 -0.052 0.000 2.477 396 Y HA 0.401 4.943 4.550 -0.013 0.000 0.347 396 Y C -0.382 175.478 175.900 -0.067 0.000 0.981 396 Y CA -0.971 57.097 58.100 -0.052 0.000 1.033 396 Y CB 2.251 40.685 38.460 -0.043 0.000 1.245 396 Y HN 0.185 nan 8.280 nan 0.000 0.455 397 K N 3.673 124.104 120.400 0.051 0.000 2.345 397 K HA 0.669 4.981 4.320 -0.013 0.000 0.255 397 K C -1.619 175.011 176.600 0.050 0.000 0.934 397 K CA -0.737 55.547 56.287 -0.005 0.000 0.801 397 K CB 2.145 34.505 32.500 -0.234 0.000 1.137 397 K HN 0.445 nan 8.250 nan 0.000 0.424 398 I N 2.432 123.071 120.570 0.116 0.000 2.382 398 I HA 0.133 4.295 4.170 -0.013 0.000 0.285 398 I C -0.247 175.967 176.117 0.162 0.000 1.007 398 I CA -0.341 61.026 61.300 0.112 0.000 1.142 398 I CB 1.536 39.595 38.000 0.098 0.000 1.289 398 I HN 0.426 nan 8.210 nan 0.000 0.453 399 E N 7.503 127.777 120.200 0.124 0.000 2.223 399 E HA 0.460 4.803 4.350 -0.013 0.000 0.282 399 E C -0.719 175.963 176.600 0.136 0.000 1.046 399 E CA -0.385 56.106 56.400 0.152 0.000 0.857 399 E CB 0.755 30.510 29.700 0.091 0.000 1.055 399 E HN 0.565 nan 8.360 nan 0.000 0.409 400 Q N 2.108 122.010 119.800 0.169 0.000 2.616 400 Q HA 0.123 4.455 4.340 -0.013 0.000 0.254 400 Q C -1.049 175.047 176.000 0.160 0.000 0.975 400 Q CA -0.653 55.229 55.803 0.132 0.000 0.976 400 Q CB 0.551 29.346 28.738 0.095 0.000 1.594 400 Q HN 0.182 nan 8.270 nan 0.000 0.425 401 D N 0.536 120.979 120.400 0.072 0.000 2.117 401 D HA -0.042 4.591 4.640 -0.013 0.000 0.198 401 D C 0.026 176.252 176.300 -0.123 0.000 0.982 401 D CA 1.544 55.503 54.000 -0.069 0.000 0.828 401 D CB 0.190 40.860 40.800 -0.216 0.000 0.967 401 D HN 0.414 nan 8.370 nan 0.000 0.464 402 H N -0.283 118.811 119.070 0.040 0.000 2.533 402 H HA 0.319 4.867 4.556 -0.013 0.000 0.343 402 H C -2.112 172.923 175.328 -0.487 0.000 1.160 402 H CA -1.999 53.980 56.048 -0.115 0.000 1.218 402 H CB 1.325 31.038 29.762 -0.081 0.000 1.566 402 H HN -0.086 nan 8.280 nan 0.000 0.522 403 P HA 0.012 nan 4.420 nan 0.000 0.269 403 P C -0.142 176.982 177.300 -0.294 0.000 1.209 403 P CA 0.195 62.885 63.100 -0.684 0.000 0.776 403 P CB 0.785 32.238 31.700 -0.411 0.000 0.876 404 D N 1.477 121.741 120.400 -0.228 0.000 2.584 404 D HA 0.074 4.706 4.640 -0.013 0.000 0.238 404 D C -0.154 176.080 176.300 -0.110 0.000 1.302 404 D CA -0.184 53.722 54.000 -0.156 0.000 0.884 404 D CB 0.076 40.822 40.800 -0.091 0.000 1.456 404 D HN -0.013 nan 8.370 nan 0.000 0.528 405 D N 0.788 121.099 120.400 -0.149 0.000 2.178 405 D HA -0.132 4.501 4.640 -0.013 0.000 0.202 405 D C 1.444 177.813 176.300 0.114 0.000 0.974 405 D CA 0.963 54.940 54.000 -0.037 0.000 0.841 405 D CB 0.146 40.919 40.800 -0.044 0.000 0.953 405 D HN 0.468 nan 8.370 nan 0.000 0.478 406 Y N 0.852 121.135 120.300 -0.029 0.000 2.163 406 Y HA -0.052 4.490 4.550 -0.013 0.000 0.288 406 Y C 2.464 178.350 175.900 -0.024 0.000 1.136 406 Y CA 0.559 58.642 58.100 -0.027 0.000 1.147 406 Y CB -0.989 37.455 38.460 -0.027 0.000 0.987 406 Y HN -0.003 nan 8.280 nan 0.000 0.509 407 E N 0.265 120.543 120.200 0.131 0.000 2.118 407 E HA -0.145 4.197 4.350 -0.013 0.000 0.195 407 E C 2.220 178.849 176.600 0.048 0.000 0.992 407 E CA 1.723 58.163 56.400 0.066 0.000 0.804 407 E CB -0.178 29.544 29.700 0.036 0.000 0.741 407 E HN 0.252 nan 8.360 nan 0.000 0.458 408 S N 0.171 115.898 115.700 0.046 0.000 2.356 408 S HA -0.111 4.351 4.470 -0.013 0.000 0.223 408 S C 1.862 176.479 174.600 0.029 0.000 1.032 408 S CA 1.113 59.337 58.200 0.039 0.000 1.005 408 S CB -0.230 62.997 63.200 0.044 0.000 0.867 408 S HN 0.280 nan 8.310 nan 0.000 0.449 409 I N 1.701 122.298 120.570 0.045 0.000 2.226 409 I HA -0.142 4.021 4.170 -0.013 0.000 0.245 409 I C 2.499 178.616 176.117 -0.000 0.000 1.100 409 I CA 1.350 62.663 61.300 0.022 0.000 1.374 409 I CB -0.963 37.057 38.000 0.034 0.000 1.057 409 I HN 0.264 nan 8.210 nan 0.000 0.413 410 R N 0.086 120.594 120.500 0.013 0.000 2.083 410 R HA -0.155 4.177 4.340 -0.013 0.000 0.237 410 R C 2.332 178.622 176.300 -0.016 0.000 1.137 410 R CA 2.156 58.257 56.100 0.002 0.000 0.951 410 R CB -0.598 29.711 30.300 0.015 0.000 0.851 410 R HN 0.322 nan 8.270 nan 0.000 0.434 411 T N 0.500 115.044 114.554 -0.016 0.000 2.708 411 T HA -0.111 4.231 4.350 -0.013 0.000 0.266 411 T C 1.958 176.594 174.700 -0.106 0.000 1.037 411 T CA 1.429 63.508 62.100 -0.034 0.000 1.146 411 T CB -0.186 68.678 68.868 -0.006 0.000 0.865 411 T HN -0.008 nan 8.240 nan 0.000 0.435 412 V N 1.207 121.034 119.914 -0.145 0.000 2.287 412 V HA -0.161 3.952 4.120 -0.013 0.000 0.248 412 V C 2.656 178.518 176.094 -0.386 0.000 1.053 412 V CA 1.417 63.504 62.300 -0.356 0.000 1.027 412 V CB -0.728 30.935 31.823 -0.267 0.000 0.646 412 V HN 0.311 nan 8.190 nan 0.000 0.447 413 V N -0.349 119.472 119.914 -0.155 0.000 2.295 413 V HA -0.274 3.838 4.120 -0.013 0.000 0.246 413 V C 2.428 178.515 176.094 -0.011 0.000 1.049 413 V CA 2.105 64.404 62.300 -0.003 0.000 1.024 413 V CB -0.681 31.203 31.823 0.101 0.000 0.648 413 V HN 0.543 nan 8.190 nan 0.000 0.447 414 K N -0.321 120.056 120.400 -0.037 0.000 2.026 414 K HA -0.136 4.176 4.320 -0.013 0.000 0.208 414 K C 2.400 178.969 176.600 -0.052 0.000 1.048 414 K CA 1.335 57.614 56.287 -0.015 0.000 0.929 414 K CB -0.255 32.240 32.500 -0.009 0.000 0.713 414 K HN 0.378 nan 8.250 nan 0.000 0.439 415 R N 0.530 120.954 120.500 -0.126 0.000 2.080 415 R HA -0.147 4.186 4.340 -0.013 0.000 0.236 415 R C 2.534 178.750 176.300 -0.141 0.000 1.137 415 R CA 1.648 57.678 56.100 -0.116 0.000 0.943 415 R CB -0.266 29.951 30.300 -0.139 0.000 0.846 415 R HN 0.157 nan 8.270 nan 0.000 0.431 416 R N -0.031 120.232 120.500 -0.395 0.000 2.057 416 R HA -0.129 4.203 4.340 -0.013 0.000 0.229 416 R C 1.425 177.558 176.300 -0.279 0.000 1.136 416 R CA 1.484 57.312 56.100 -0.452 0.000 0.952 416 R CB -0.124 29.570 30.300 -1.011 0.000 0.848 416 R HN 0.204 nan 8.270 nan 0.000 0.430 417 Y N 0.462 120.777 120.300 0.026 0.000 2.490 417 Y HA 0.082 4.624 4.550 -0.013 0.000 0.281 417 Y C 2.191 178.125 175.900 0.056 0.000 1.174 417 Y CA 0.572 58.707 58.100 0.058 0.000 1.295 417 Y CB 0.185 38.658 38.460 0.022 0.000 1.062 417 Y HN 0.225 nan 8.280 nan 0.000 0.522 418 S N -0.917 114.861 115.700 0.129 0.000 2.496 418 S HA -0.041 4.421 4.470 -0.013 0.000 0.224 418 S C 1.768 176.419 174.600 0.085 0.000 0.996 418 S CA 0.616 58.872 58.200 0.093 0.000 0.927 418 S CB 0.127 63.361 63.200 0.056 0.000 0.774 418 S HN 0.478 nan 8.310 nan 0.000 0.524 419 K N 0.041 120.506 120.400 0.107 0.000 2.380 419 K HA 0.176 4.488 4.320 -0.013 0.000 0.200 419 K C 0.042 176.641 176.600 -0.001 0.000 1.201 419 K CA -0.058 56.258 56.287 0.049 0.000 0.916 419 K CB 0.333 32.869 32.500 0.059 0.000 1.187 419 K HN 0.443 nan 8.250 nan 0.000 0.498 420 H N 1.441 120.560 119.070 0.082 0.000 2.533 420 H HA 0.306 4.855 4.556 -0.013 0.000 0.343 420 H C -2.367 173.091 175.328 0.217 0.000 1.160 420 H CA -2.135 53.988 56.048 0.126 0.000 1.218 420 H CB 1.519 31.344 29.762 0.105 0.000 1.566 420 H HN 0.118 nan 8.280 nan 0.000 0.522 421 P HA 0.034 nan 4.420 nan 0.000 0.269 421 P C 0.099 177.565 177.300 0.277 0.000 1.215 421 P CA -0.148 63.093 63.100 0.235 0.000 0.780 421 P CB 0.739 32.544 31.700 0.175 0.000 0.898 422 L N 3.398 124.687 121.223 0.110 0.000 2.452 422 L HA 0.263 4.595 4.340 -0.013 0.000 0.267 422 L C -1.421 175.450 176.870 0.001 0.000 1.188 422 L CA -1.587 53.192 54.840 -0.102 0.000 0.821 422 L CB -0.239 41.712 42.059 -0.180 0.000 1.102 422 L HN 0.341 nan 8.230 nan 0.000 0.470 423 P HA 0.186 nan 4.420 nan 0.000 0.279 423 P C -0.511 176.799 177.300 0.017 0.000 1.282 423 P CA -0.498 62.632 63.100 0.050 0.000 0.788 423 P CB 0.722 32.462 31.700 0.066 0.000 1.139 424 N N -1.250 117.480 118.700 0.051 0.000 2.331 424 N HA 0.035 4.767 4.740 -0.013 0.000 0.180 424 N C 0.147 175.653 175.510 -0.006 0.000 1.019 424 N CA 0.696 53.764 53.050 0.030 0.000 0.881 424 N CB -0.149 38.370 38.487 0.053 0.000 0.972 424 N HN 0.220 nan 8.380 nan 0.000 0.435 425 L N -0.042 121.177 121.223 -0.007 0.000 2.526 425 L HA 0.482 4.814 4.340 -0.013 0.000 0.263 425 L C -2.058 174.826 176.870 0.023 0.000 0.943 425 L CA -0.942 53.893 54.840 -0.009 0.000 0.859 425 L CB 1.614 43.644 42.059 -0.048 0.000 1.313 425 L HN -0.157 nan 8.230 nan 0.000 0.406 426 L N 4.599 125.841 121.223 0.031 0.000 2.296 426 L HA 0.621 4.954 4.340 -0.013 0.000 0.286 426 L C -1.333 175.607 176.870 0.117 0.000 1.023 426 L CA -0.060 54.825 54.840 0.074 0.000 0.812 426 L CB 1.267 43.341 42.059 0.026 0.000 1.223 426 L HN 0.622 nan 8.230 nan 0.000 0.421 427 F N 6.513 126.472 119.950 0.014 0.000 2.420 427 F HA 0.697 5.218 4.527 -0.010 0.000 0.342 427 F C -0.670 175.147 175.800 0.029 0.000 1.113 427 F CA -0.643 57.359 58.000 0.003 0.000 1.059 427 F CB 1.451 40.437 39.000 -0.023 0.000 1.128 427 F HN 0.381 nan 8.300 nan 0.000 0.475 428 V N 2.568 121.936 119.914 -0.909 0.000 2.604 428 V HA 0.427 4.540 4.120 -0.013 0.000 0.305 428 V C -1.047 174.426 176.094 -1.034 0.000 1.043 428 V CA -0.839 61.058 62.300 -0.672 0.000 0.888 428 V CB 1.555 33.206 31.823 -0.286 0.000 0.995 428 V HN 0.783 nan 8.190 nan 0.000 0.429 429 D N 3.250 123.330 120.400 -0.534 0.000 2.453 429 D HA 0.642 5.274 4.640 -0.013 0.000 0.223 429 D C 0.317 176.570 176.300 -0.078 0.000 1.183 429 D CA 1.398 55.277 54.000 -0.202 0.000 0.933 429 D CB 0.167 41.100 40.800 0.221 0.000 1.038 429 D HN 1.367 nan 8.370 nan 0.000 0.513 430 G N 1.023 109.753 108.800 -0.118 0.000 2.341 430 G HA2 0.456 4.409 3.960 -0.013 0.000 0.293 430 G HA3 0.456 4.409 3.960 -0.013 0.000 0.293 430 G C -0.051 174.820 174.900 -0.048 0.000 1.298 430 G CA -0.408 44.680 45.100 -0.021 0.000 0.868 430 G HN 0.591 nan 8.290 nan 0.000 0.540 431 G N -1.258 107.541 108.800 -0.000 0.000 2.543 431 G HA2 0.514 4.466 3.960 -0.013 0.000 0.267 431 G HA3 0.514 4.466 3.960 -0.013 0.000 0.267 431 G C 1.444 176.315 174.900 -0.047 0.000 1.406 431 G CA -0.164 44.930 45.100 -0.011 0.000 1.048 431 G HN 0.761 nan 8.290 nan 0.000 0.548 432 I N 0.701 121.243 120.570 -0.047 0.000 2.185 432 I HA -0.242 3.920 4.170 -0.013 0.000 0.246 432 I C 2.931 178.955 176.117 -0.156 0.000 1.088 432 I CA 1.669 62.918 61.300 -0.085 0.000 1.347 432 I CB -0.392 37.571 38.000 -0.063 0.000 1.041 432 I HN 0.556 nan 8.210 nan 0.000 0.415 433 G N -0.234 108.459 108.800 -0.178 0.000 2.418 433 G HA2 -0.255 3.697 3.960 -0.013 0.000 0.217 433 G HA3 -0.255 3.697 3.960 -0.013 0.000 0.217 433 G C 1.534 176.022 174.900 -0.686 0.000 1.158 433 G CA 0.566 45.374 45.100 -0.487 0.000 0.771 433 G HN 0.345 nan 8.290 nan 0.000 0.545 434 Q N -0.138 119.472 119.800 -0.317 0.000 2.083 434 Q HA 0.061 4.393 4.340 -0.013 0.000 0.198 434 Q C 2.829 178.720 176.000 -0.181 0.000 0.969 434 Q CA 0.909 56.603 55.803 -0.181 0.000 0.838 434 Q CB -0.441 28.293 28.738 -0.007 0.000 0.900 434 Q HN 0.327 nan 8.270 nan 0.000 0.436 435 V N 1.457 121.271 119.914 -0.166 0.000 2.295 435 V HA -0.283 3.829 4.120 -0.013 0.000 0.246 435 V C 1.623 177.626 176.094 -0.152 0.000 1.049 435 V CA 1.916 64.131 62.300 -0.142 0.000 1.024 435 V CB -0.575 31.180 31.823 -0.113 0.000 0.648 435 V HN 0.424 nan 8.190 nan 0.000 0.447 436 N N 0.400 118.986 118.700 -0.190 0.000 2.223 436 N HA -0.092 4.640 4.740 -0.013 0.000 0.185 436 N C 1.832 177.234 175.510 -0.180 0.000 1.016 436 N CA 1.526 54.466 53.050 -0.183 0.000 0.863 436 N CB -0.510 37.859 38.487 -0.196 0.000 0.983 436 N HN 0.501 nan 8.380 nan 0.000 0.429 437 A N 0.881 123.560 122.820 -0.235 0.000 1.902 437 A HA 0.018 4.331 4.320 -0.013 0.000 0.217 437 A C 2.351 179.879 177.584 -0.093 0.000 1.181 437 A CA 1.868 53.801 52.037 -0.174 0.000 0.623 437 A CB -0.805 18.078 19.000 -0.195 0.000 0.818 437 A HN 0.304 nan 8.150 nan 0.000 0.443 438 A N -0.062 122.706 122.820 -0.087 0.000 1.902 438 A HA -0.071 4.241 4.320 -0.013 0.000 0.217 438 A C 2.114 179.669 177.584 -0.049 0.000 1.181 438 A CA 1.516 53.525 52.037 -0.047 0.000 0.623 438 A CB -0.597 18.377 19.000 -0.042 0.000 0.818 438 A HN 0.494 nan 8.150 nan 0.000 0.443 439 I N 0.300 120.825 120.570 -0.075 0.000 2.286 439 I HA -0.289 3.873 4.170 -0.013 0.000 0.248 439 I C 2.615 178.695 176.117 -0.063 0.000 1.115 439 I CA 1.820 63.075 61.300 -0.075 0.000 1.392 439 I CB -0.428 37.513 38.000 -0.099 0.000 1.065 439 I HN 0.659 nan 8.210 nan 0.000 0.418 440 E N 1.724 121.884 120.200 -0.066 0.000 2.107 440 E HA -0.140 4.202 4.350 -0.013 0.000 0.191 440 E C 2.219 178.800 176.600 -0.032 0.000 0.982 440 E CA 1.063 57.432 56.400 -0.052 0.000 0.809 440 E CB -0.319 29.345 29.700 -0.059 0.000 0.756 440 E HN 0.394 nan 8.360 nan 0.000 0.459 441 A N 1.844 124.649 122.820 -0.025 0.000 1.902 441 A HA -0.105 4.207 4.320 -0.013 0.000 0.217 441 A C 2.299 179.887 177.584 0.007 0.000 1.181 441 A CA 1.244 53.279 52.037 -0.005 0.000 0.623 441 A CB -0.754 18.248 19.000 0.003 0.000 0.818 441 A HN 0.276 nan 8.150 nan 0.000 0.443 442 L N -0.717 120.505 121.223 -0.000 0.000 2.046 442 L HA -0.221 4.111 4.340 -0.013 0.000 0.208 442 L C 2.580 179.445 176.870 -0.008 0.000 1.077 442 L CA 1.815 56.654 54.840 -0.002 0.000 0.747 442 L CB -0.411 41.624 42.059 -0.039 0.000 0.896 442 L HN 0.356 nan 8.230 nan 0.000 0.432 443 K N -0.183 120.205 120.400 -0.020 0.000 2.103 443 K HA -0.250 4.062 4.320 -0.013 0.000 0.207 443 K C 1.993 178.588 176.600 -0.009 0.000 1.048 443 K CA 1.456 57.731 56.287 -0.019 0.000 0.930 443 K CB -0.134 32.349 32.500 -0.028 0.000 0.716 443 K HN 0.290 nan 8.250 nan 0.000 0.444 444 E N 1.100 121.297 120.200 -0.005 0.000 2.204 444 E HA -0.155 4.188 4.350 -0.013 0.000 0.195 444 E C 1.404 178.009 176.600 0.008 0.000 0.990 444 E CA 0.968 57.368 56.400 0.000 0.000 0.821 444 E CB 0.079 29.780 29.700 0.001 0.000 0.750 444 E HN 0.472 nan 8.360 nan 0.000 0.477 445 I N -4.724 115.854 120.570 0.015 0.000 3.927 445 I HA 0.486 4.648 4.170 -0.013 0.000 0.332 445 I C 0.931 177.060 176.117 0.020 0.000 1.485 445 I CA 0.203 61.517 61.300 0.023 0.000 1.131 445 I CB 0.804 38.829 38.000 0.041 0.000 1.092 445 I HN 0.083 nan 8.210 nan 0.000 0.410 446 G N 1.503 110.309 108.800 0.009 0.000 2.136 446 G HA2 -0.209 3.744 3.960 -0.013 0.000 0.242 446 G HA3 -0.209 3.744 3.960 -0.013 0.000 0.242 446 G C 0.015 174.916 174.900 0.001 0.000 0.989 446 G CA -0.116 44.986 45.100 0.005 0.000 0.682 446 G HN 0.401 nan 8.290 nan 0.000 0.522 447 K N 0.081 120.480 120.400 -0.003 0.000 2.221 447 K HA 0.670 4.982 4.320 -0.013 0.000 0.243 447 K C -1.172 175.407 176.600 -0.036 0.000 0.968 447 K CA -0.749 55.529 56.287 -0.015 0.000 0.846 447 K CB 2.135 34.628 32.500 -0.011 0.000 1.141 447 K HN 0.200 nan 8.250 nan 0.000 0.434 448 D N 0.502 120.874 120.400 -0.047 0.000 2.890 448 D HA 0.360 4.992 4.640 -0.013 0.000 0.233 448 D C -1.448 174.814 176.300 -0.064 0.000 1.306 448 D CA -0.384 53.584 54.000 -0.053 0.000 0.929 448 D CB 0.795 41.574 40.800 -0.036 0.000 1.512 448 D HN 0.678 nan 8.370 nan 0.000 0.568 449 C N 2.486 121.740 119.300 -0.076 0.000 3.239 449 C HA 0.834 5.286 4.460 -0.013 0.000 0.317 449 C C -2.657 172.316 174.990 -0.028 0.000 1.310 449 C CA -1.657 57.323 59.018 -0.062 0.000 1.371 449 C CB 1.084 28.757 27.740 -0.112 0.000 1.714 449 C HN 0.457 nan 8.230 nan 0.000 0.473 450 P HA 0.376 nan 4.420 nan 0.000 0.268 450 P C -0.762 176.604 177.300 0.110 0.000 1.204 450 P CA 0.134 63.310 63.100 0.127 0.000 0.768 450 P CB 0.574 32.371 31.700 0.162 0.000 0.842 451 V N 4.110 124.118 119.914 0.157 0.000 2.531 451 V HA 0.440 4.552 4.120 -0.013 0.000 0.301 451 V C 0.006 176.226 176.094 0.210 0.000 1.034 451 V CA -0.714 61.643 62.300 0.096 0.000 0.865 451 V CB 2.314 34.137 31.823 -0.000 0.000 0.995 451 V HN 0.368 nan 8.190 nan 0.000 0.424 452 V N 3.811 123.807 119.914 0.138 0.000 2.864 452 V HA 1.025 5.137 4.120 -0.013 0.000 0.314 452 V C 0.244 176.324 176.094 -0.023 0.000 1.073 452 V CA 0.307 62.697 62.300 0.151 0.000 0.956 452 V CB 2.176 34.038 31.823 0.065 0.000 1.023 452 V HN 1.017 nan 8.190 nan 0.000 0.435 453 G N 3.944 112.721 108.800 -0.038 0.000 2.730 453 G HA2 0.706 4.658 3.960 -0.013 0.000 0.289 453 G HA3 0.706 4.658 3.960 -0.013 0.000 0.289 453 G C -1.880 173.018 174.900 -0.002 0.000 1.341 453 G CA -0.850 44.128 45.100 -0.204 0.000 0.932 453 G HN 0.774 nan 8.290 nan 0.000 0.481 454 L N 0.758 121.992 121.223 0.019 0.000 2.341 454 L HA 0.627 4.960 4.340 -0.013 0.000 0.278 454 L C 0.738 177.636 176.870 0.048 0.000 1.005 454 L CA -1.004 53.896 54.840 0.099 0.000 0.818 454 L CB 1.969 44.157 42.059 0.214 0.000 1.259 454 L HN 0.699 nan 8.230 nan 0.000 0.418 455 A N 3.371 126.215 122.820 0.040 0.000 2.498 455 A HA 0.141 4.453 4.320 -0.013 0.000 0.239 455 A C 0.201 177.826 177.584 0.069 0.000 1.068 455 A CA -0.173 51.889 52.037 0.043 0.000 0.766 455 A CB -0.021 19.005 19.000 0.043 0.000 1.003 455 A HN 0.719 nan 8.150 nan 0.000 0.497 456 K N 2.108 122.550 120.400 0.070 0.000 2.320 456 K HA -0.076 4.237 4.320 -0.013 0.000 0.269 456 K C 0.307 176.962 176.600 0.092 0.000 1.182 456 K CA 0.403 56.743 56.287 0.088 0.000 1.190 456 K CB -0.039 32.505 32.500 0.073 0.000 0.850 456 K HN 0.689 nan 8.250 nan 0.000 0.467 457 K N 1.032 121.503 120.400 0.118 0.000 3.510 457 K HA -0.235 4.078 4.320 -0.013 0.000 0.312 457 K C -0.605 176.048 176.600 0.088 0.000 1.271 457 K CA 1.542 57.896 56.287 0.111 0.000 1.002 457 K CB -0.692 31.869 32.500 0.102 0.000 1.262 457 K HN 0.711 nan 8.250 nan 0.000 0.424 458 E N 2.062 122.311 120.200 0.081 0.000 2.028 458 E HA 0.047 4.389 4.350 -0.013 0.000 0.275 458 E C -0.479 176.170 176.600 0.081 0.000 1.171 458 E CA -0.200 56.246 56.400 0.077 0.000 1.186 458 E CB -0.137 29.609 29.700 0.077 0.000 1.256 458 E HN 0.182 nan 8.360 nan 0.000 0.474 459 E N 1.463 121.710 120.200 0.079 0.000 2.077 459 E HA -0.149 4.193 4.350 -0.013 0.000 0.205 459 E C -0.377 176.263 176.600 0.066 0.000 0.619 459 E CA 0.514 56.957 56.400 0.072 0.000 0.642 459 E CB -0.769 28.973 29.700 0.070 0.000 1.021 459 E HN 0.147 nan 8.360 nan 0.000 0.311 460 T N 0.677 115.263 114.554 0.053 0.000 2.824 460 T HA 0.329 4.671 4.350 -0.013 0.000 0.282 460 T C 0.066 174.746 174.700 -0.032 0.000 0.993 460 T CA -0.710 61.394 62.100 0.007 0.000 0.967 460 T CB 1.899 70.781 68.868 0.024 0.000 0.960 460 T HN -0.019 nan 8.240 nan 0.000 0.441 461 V N 3.404 123.270 119.914 -0.080 0.000 2.649 461 V HA 0.419 4.531 4.120 -0.013 0.000 0.292 461 V C -0.012 176.049 176.094 -0.054 0.000 1.055 461 V CA -0.510 61.760 62.300 -0.050 0.000 1.023 461 V CB 1.497 33.276 31.823 -0.072 0.000 0.992 461 V HN 0.658 nan 8.190 nan 0.000 0.480 462 V N 5.291 125.207 119.914 0.003 0.000 2.444 462 V HA 0.581 4.694 4.120 -0.013 0.000 0.294 462 V C -0.852 175.321 176.094 0.131 0.000 1.022 462 V CA -0.426 61.884 62.300 0.016 0.000 0.850 462 V CB 1.336 33.146 31.823 -0.021 0.000 0.992 462 V HN 0.699 nan 8.190 nan 0.000 0.426 463 F N 2.991 122.888 119.950 -0.088 0.000 2.623 463 F HA 0.437 4.958 4.527 -0.009 0.000 0.323 463 F C 0.263 176.021 175.800 -0.071 0.000 1.158 463 F CA -0.849 57.105 58.000 -0.076 0.000 1.030 463 F CB 1.627 40.586 39.000 -0.069 0.000 1.280 463 F HN 0.734 nan 8.300 nan 0.000 0.474 464 E N 3.831 123.606 120.200 -0.707 0.000 2.297 464 E HA -0.343 4.000 4.350 -0.013 0.000 0.228 464 E C 0.077 176.512 176.600 -0.275 0.000 1.213 464 E CA 0.969 57.016 56.400 -0.588 0.000 0.712 464 E CB -1.017 28.234 29.700 -0.748 0.000 1.202 464 E HN 0.755 nan 8.360 nan 0.000 0.376 465 N N -0.490 118.090 118.700 -0.200 0.000 2.776 465 N HA -0.196 4.536 4.740 -0.013 0.000 0.250 465 N C -0.989 174.468 175.510 -0.088 0.000 1.112 465 N CA 1.888 54.860 53.050 -0.129 0.000 0.733 465 N CB -0.267 38.148 38.487 -0.121 0.000 1.097 465 N HN 0.486 nan 8.380 nan 0.000 0.558 466 R N -0.161 120.293 120.500 -0.078 0.000 2.771 466 R HA 0.404 4.736 4.340 -0.013 0.000 0.274 466 R C -0.755 175.510 176.300 -0.059 0.000 0.987 466 R CA -0.807 55.263 56.100 -0.050 0.000 0.908 466 R CB 1.479 31.757 30.300 -0.036 0.000 1.213 466 R HN 0.175 nan 8.270 nan 0.000 0.468 467 E N 1.972 122.116 120.200 -0.092 0.000 2.231 467 E HA 0.364 4.707 4.350 -0.013 0.000 0.277 467 E C -0.526 175.874 176.600 -0.334 0.000 0.999 467 E CA -0.434 55.827 56.400 -0.231 0.000 0.827 467 E CB 1.713 31.239 29.700 -0.290 0.000 1.101 467 E HN 0.301 nan 8.360 nan 0.000 0.393 468 I N 3.205 123.569 120.570 -0.343 0.000 2.382 468 I HA 0.178 4.340 4.170 -0.013 0.000 0.286 468 I C -0.401 175.519 176.117 -0.328 0.000 1.002 468 I CA -0.677 60.470 61.300 -0.255 0.000 1.135 468 I CB 0.868 38.792 38.000 -0.126 0.000 1.288 468 I HN 0.358 nan 8.210 nan 0.000 0.448 469 H N 7.457 126.513 119.070 -0.025 0.000 2.641 469 H HA 0.475 5.023 4.556 -0.013 0.000 0.295 469 H C -0.462 174.843 175.328 -0.038 0.000 1.070 469 H CA -0.414 55.622 56.048 -0.019 0.000 1.257 469 H CB 1.359 31.120 29.762 -0.002 0.000 1.393 469 H HN 0.378 nan 8.280 nan 0.000 0.464 470 L N 4.482 125.718 121.223 0.022 0.000 2.352 470 L HA 0.374 4.707 4.340 -0.013 0.000 0.269 470 L C -1.717 175.182 176.870 0.048 0.000 1.034 470 L CA -2.027 52.782 54.840 -0.051 0.000 0.806 470 L CB 1.077 43.008 42.059 -0.214 0.000 1.244 470 L HN 0.396 nan 8.230 nan 0.000 0.447 471 P HA 0.101 nan 4.420 nan 0.000 0.272 471 P C -1.019 176.360 177.300 0.132 0.000 1.223 471 P CA -0.273 62.900 63.100 0.122 0.000 0.784 471 P CB 0.243 32.015 31.700 0.120 0.000 0.923 472 H N -0.218 118.888 119.070 0.060 0.000 2.871 472 H HA 0.076 4.627 4.556 -0.008 0.000 0.355 472 H C 0.044 175.406 175.328 0.057 0.000 1.092 472 H CA 0.517 56.596 56.048 0.052 0.000 1.420 472 H CB -0.125 29.659 29.762 0.036 0.000 1.400 472 H HN 0.387 nan 8.280 nan 0.000 0.604 473 D N -0.860 119.341 120.400 -0.333 0.000 3.028 473 D HA -0.261 4.372 4.640 -0.013 0.000 0.207 473 D C -0.497 175.700 176.300 -0.171 0.000 1.100 473 D CA 1.213 54.993 54.000 -0.367 0.000 0.995 473 D CB -1.606 38.786 40.800 -0.679 0.000 1.108 473 D HN 0.813 nan 8.370 nan 0.000 0.421 474 H N -0.055 118.927 119.070 -0.147 0.000 3.001 474 H HA 0.042 4.596 4.556 -0.003 0.000 0.334 474 H C -1.550 173.723 175.328 -0.092 0.000 1.034 474 H CA -0.265 55.727 56.048 -0.094 0.000 1.420 474 H CB 1.129 30.856 29.762 -0.058 0.000 1.405 474 H HN -0.027 nan 8.280 nan 0.000 0.593 475 P HA -0.154 nan 4.420 nan 0.000 0.218 475 P C 1.643 178.946 177.300 0.005 0.000 1.148 475 P CA 0.691 63.720 63.100 -0.118 0.000 0.822 475 P CB 0.333 31.919 31.700 -0.190 0.000 0.784 476 V N -0.713 119.334 119.914 0.222 0.000 2.453 476 V HA -0.173 3.939 4.120 -0.013 0.000 0.247 476 V C 2.364 178.469 176.094 0.018 0.000 1.048 476 V CA 1.195 63.553 62.300 0.097 0.000 1.049 476 V CB -1.145 30.732 31.823 0.091 0.000 0.672 476 V HN 0.040 nan 8.190 nan 0.000 0.457 477 L N 0.322 121.586 121.223 0.067 0.000 2.012 477 L HA -0.140 4.193 4.340 -0.013 0.000 0.210 477 L C 2.673 179.526 176.870 -0.027 0.000 1.073 477 L CA 1.950 56.793 54.840 0.006 0.000 0.748 477 L CB -0.759 41.319 42.059 0.032 0.000 0.891 477 L HN 0.183 nan 8.230 nan 0.000 0.431 478 R N -0.639 119.844 120.500 -0.028 0.000 2.081 478 R HA -0.119 4.213 4.340 -0.013 0.000 0.235 478 R C 2.097 178.334 176.300 -0.106 0.000 1.131 478 R CA 1.247 57.311 56.100 -0.060 0.000 0.960 478 R CB -1.420 28.843 30.300 -0.063 0.000 0.856 478 R HN 0.384 nan 8.270 nan 0.000 0.436 479 L N 1.165 122.313 121.223 -0.126 0.000 2.027 479 L HA -0.098 4.235 4.340 -0.013 0.000 0.206 479 L C 2.051 178.760 176.870 -0.269 0.000 1.074 479 L CA 1.615 56.334 54.840 -0.201 0.000 0.745 479 L CB -0.858 41.084 42.059 -0.195 0.000 0.898 479 L HN 0.146 nan 8.230 nan 0.000 0.433 480 L N -0.962 120.129 121.223 -0.221 0.000 2.083 480 L HA -0.185 4.148 4.340 -0.013 0.000 0.209 480 L C 2.580 179.254 176.870 -0.326 0.000 1.083 480 L CA 0.632 55.302 54.840 -0.284 0.000 0.752 480 L CB -0.533 41.460 42.059 -0.111 0.000 0.899 480 L HN 0.072 nan 8.230 nan 0.000 0.433 481 V N -0.543 119.258 119.914 -0.190 0.000 2.407 481 V HA -0.292 3.820 4.120 -0.013 0.000 0.248 481 V C 2.445 178.424 176.094 -0.191 0.000 1.055 481 V CA 1.597 63.806 62.300 -0.153 0.000 1.049 481 V CB -0.468 31.314 31.823 -0.068 0.000 0.662 481 V HN 0.499 nan 8.190 nan 0.000 0.455 482 Q N -0.642 119.037 119.800 -0.203 0.000 2.124 482 Q HA -0.142 4.190 4.340 -0.013 0.000 0.202 482 Q C 2.271 178.141 176.000 -0.218 0.000 0.977 482 Q CA 1.632 57.331 55.803 -0.173 0.000 0.850 482 Q CB -0.163 28.460 28.738 -0.192 0.000 0.901 482 Q HN 0.599 nan 8.270 nan 0.000 0.429 483 I N 0.176 120.484 120.570 -0.436 0.000 2.202 483 I HA -0.271 3.891 4.170 -0.013 0.000 0.242 483 I C 2.670 178.505 176.117 -0.470 0.000 1.091 483 I CA 0.908 61.893 61.300 -0.526 0.000 1.368 483 I CB -0.336 37.137 38.000 -0.879 0.000 1.058 483 I HN 0.161 nan 8.210 nan 0.000 0.410 484 R N 1.141 121.246 120.500 -0.658 0.000 2.083 484 R HA -0.226 4.107 4.340 -0.013 0.000 0.237 484 R C 1.808 177.876 176.300 -0.386 0.000 1.137 484 R CA 2.221 58.044 56.100 -0.461 0.000 0.951 484 R CB -0.358 29.769 30.300 -0.289 0.000 0.851 484 R HN 0.309 nan 8.270 nan 0.000 0.434 485 D N 0.241 120.513 120.400 -0.215 0.000 2.149 485 D HA -0.186 4.446 4.640 -0.013 0.000 0.198 485 D C 1.801 178.137 176.300 0.061 0.000 0.990 485 D CA 1.336 55.306 54.000 -0.051 0.000 0.839 485 D CB -0.172 40.629 40.800 0.001 0.000 0.948 485 D HN 0.309 nan 8.370 nan 0.000 0.460 486 E N 0.127 120.375 120.200 0.081 0.000 2.072 486 E HA -0.087 4.255 4.350 -0.013 0.000 0.190 486 E C 1.873 178.582 176.600 0.182 0.000 0.982 486 E CA 1.261 57.759 56.400 0.164 0.000 0.803 486 E CB -0.344 29.502 29.700 0.243 0.000 0.755 486 E HN 0.093 nan 8.360 nan 0.000 0.453 487 T N -0.308 114.332 114.554 0.142 0.000 2.720 487 T HA -0.157 4.185 4.350 -0.013 0.000 0.268 487 T C 1.475 176.373 174.700 0.329 0.000 1.037 487 T CA 1.688 63.921 62.100 0.222 0.000 1.144 487 T CB -0.490 68.527 68.868 0.249 0.000 0.864 487 T HN 0.427 nan 8.240 nan 0.000 0.444 488 H N 0.104 119.267 119.070 0.156 0.000 2.357 488 H HA 0.084 4.634 4.556 -0.011 0.000 0.301 488 H C 2.788 178.193 175.328 0.127 0.000 1.082 488 H CA 0.728 56.850 56.048 0.124 0.000 1.342 488 H CB 0.114 29.940 29.762 0.107 0.000 1.389 488 H HN 0.109 nan 8.280 nan 0.000 0.511 489 R N 0.485 121.159 120.500 0.291 0.000 2.081 489 R HA -0.165 4.167 4.340 -0.013 0.000 0.235 489 R C 2.107 178.579 176.300 0.287 0.000 1.131 489 R CA 1.340 57.584 56.100 0.239 0.000 0.960 489 R CB -0.274 30.154 30.300 0.214 0.000 0.856 489 R HN 0.231 nan 8.270 nan 0.000 0.436 490 F N 1.145 121.186 119.950 0.151 0.000 2.146 490 F HA -0.027 4.492 4.527 -0.013 0.000 0.298 490 F C 2.117 177.994 175.800 0.129 0.000 1.096 490 F CA 1.006 59.100 58.000 0.156 0.000 1.275 490 F CB -0.783 38.303 39.000 0.143 0.000 1.008 490 F HN 0.077 nan 8.300 nan 0.000 0.480 491 A N 0.048 122.846 122.820 -0.036 0.000 1.892 491 A HA -0.195 4.117 4.320 -0.013 0.000 0.218 491 A C 2.355 179.894 177.584 -0.075 0.000 1.188 491 A CA 2.374 54.329 52.037 -0.136 0.000 0.631 491 A CB -1.469 17.525 19.000 -0.011 0.000 0.822 491 A HN 0.250 nan 8.150 nan 0.000 0.447 492 V N 0.970 120.894 119.914 0.016 0.000 2.594 492 V HA -0.203 3.909 4.120 -0.013 0.000 0.253 492 V C 2.841 178.967 176.094 0.055 0.000 1.069 492 V CA 2.172 64.496 62.300 0.041 0.000 1.082 492 V CB -0.757 31.104 31.823 0.064 0.000 0.680 492 V HN 0.841 nan 8.190 nan 0.000 0.469 493 S N -0.946 114.788 115.700 0.055 0.000 2.515 493 S HA -0.213 4.249 4.470 -0.013 0.000 0.231 493 S C 1.869 176.486 174.600 0.028 0.000 0.987 493 S CA 0.904 59.146 58.200 0.070 0.000 0.936 493 S CB -0.683 62.608 63.200 0.152 0.000 0.766 493 S HN 0.626 nan 8.310 nan 0.000 0.528 494 Y N 2.640 122.829 120.300 -0.185 0.000 2.114 494 Y HA -0.201 4.341 4.550 -0.013 0.000 0.282 494 Y C 1.900 177.698 175.900 -0.170 0.000 1.165 494 Y CA 2.165 60.111 58.100 -0.256 0.000 1.148 494 Y CB -0.436 37.785 38.460 -0.398 0.000 0.972 494 Y HN 0.425 nan 8.280 nan 0.000 0.504 495 H N 0.610 119.648 119.070 -0.053 0.000 2.524 495 H HA 0.211 4.759 4.556 -0.013 0.000 0.299 495 H C 1.755 177.042 175.328 -0.068 0.000 1.074 495 H CA 0.379 56.350 56.048 -0.129 0.000 1.115 495 H CB -0.050 29.677 29.762 -0.060 0.000 1.522 495 H HN 0.556 nan 8.280 nan 0.000 0.543 496 R N 0.541 121.076 120.500 0.058 0.000 2.073 496 R HA -0.095 4.238 4.340 -0.013 0.000 0.234 496 R C 1.538 177.857 176.300 0.032 0.000 1.134 496 R CA 1.219 57.349 56.100 0.050 0.000 0.952 496 R CB -0.110 30.222 30.300 0.052 0.000 0.850 496 R HN 0.060 nan 8.270 nan 0.000 0.433 497 K N -0.009 120.400 120.400 0.016 0.000 2.057 497 K HA -0.027 4.286 4.320 -0.013 0.000 0.207 497 K C 2.478 179.076 176.600 -0.003 0.000 1.049 497 K CA 1.312 57.603 56.287 0.006 0.000 0.931 497 K CB -0.084 32.413 32.500 -0.005 0.000 0.714 497 K HN 0.141 nan 8.250 nan 0.000 0.440 498 R N 0.640 121.130 120.500 -0.018 0.000 2.066 498 R HA -0.065 4.267 4.340 -0.013 0.000 0.232 498 R C 2.363 178.642 176.300 -0.034 0.000 1.131 498 R CA 1.101 57.173 56.100 -0.046 0.000 0.955 498 R CB -0.309 29.924 30.300 -0.112 0.000 0.851 498 R HN 0.203 nan 8.270 nan 0.000 0.432 499 R N 1.245 121.735 120.500 -0.017 0.000 2.091 499 R HA -0.154 4.178 4.340 -0.013 0.000 0.238 499 R C 1.822 178.126 176.300 0.006 0.000 1.136 499 R CA 1.721 57.820 56.100 -0.003 0.000 0.959 499 R CB -0.013 30.302 30.300 0.025 0.000 0.856 499 R HN 0.287 nan 8.270 nan 0.000 0.437 500 E N -0.034 120.175 120.200 0.015 0.000 2.106 500 E HA -0.160 4.183 4.350 -0.013 0.000 0.192 500 E C 1.981 178.593 176.600 0.020 0.000 0.984 500 E CA 1.169 57.582 56.400 0.021 0.000 0.806 500 E CB 0.143 29.861 29.700 0.029 0.000 0.750 500 E HN 0.317 nan 8.360 nan 0.000 0.458 501 K N 0.718 121.127 120.400 0.015 0.000 2.057 501 K HA -0.156 4.157 4.320 -0.013 0.000 0.206 501 K C 2.033 178.639 176.600 0.010 0.000 1.050 501 K CA 1.167 57.465 56.287 0.018 0.000 0.935 501 K CB -0.010 32.497 32.500 0.012 0.000 0.715 501 K HN 0.113 nan 8.250 nan 0.000 0.439 502 E N 0.294 120.493 120.200 -0.002 0.000 2.077 502 E HA -0.119 4.224 4.350 -0.013 0.000 0.193 502 E C 2.037 178.636 176.600 -0.001 0.000 0.989 502 E CA 1.174 57.569 56.400 -0.007 0.000 0.800 502 E CB 0.084 29.772 29.700 -0.019 0.000 0.746 502 E HN 0.133 nan 8.360 nan 0.000 0.452 503 S N 0.857 116.559 115.700 0.003 0.000 2.383 503 S HA -0.112 4.350 4.470 -0.013 0.000 0.227 503 S C 1.848 176.450 174.600 0.004 0.000 1.026 503 S CA 0.533 58.735 58.200 0.003 0.000 0.981 503 S CB -0.114 63.090 63.200 0.007 0.000 0.818 503 S HN 0.141 nan 8.310 nan 0.000 0.472 504 L N 2.430 123.658 121.223 0.009 0.000 2.027 504 L HA 0.063 4.395 4.340 -0.013 0.000 0.206 504 L C 2.293 179.169 176.870 0.009 0.000 1.074 504 L CA 1.718 56.564 54.840 0.010 0.000 0.745 504 L CB -0.690 41.387 42.059 0.030 0.000 0.898 504 L HN 0.147 nan 8.230 nan 0.000 0.433 505 R N -0.983 119.524 120.500 0.013 0.000 2.091 505 R HA -0.194 4.138 4.340 -0.013 0.000 0.238 505 R C 2.467 178.769 176.300 0.003 0.000 1.136 505 R CA 1.721 57.828 56.100 0.011 0.000 0.959 505 R CB -0.563 29.742 30.300 0.009 0.000 0.856 505 R HN 0.526 nan 8.270 nan 0.000 0.437 506 S N -0.447 115.253 115.700 0.000 0.000 2.383 506 S HA -0.095 4.367 4.470 -0.013 0.000 0.229 506 S C 1.869 176.467 174.600 -0.004 0.000 1.030 506 S CA 1.470 59.669 58.200 -0.002 0.000 1.002 506 S CB -0.130 63.069 63.200 -0.003 0.000 0.829 506 S HN 0.274 nan 8.310 nan 0.000 0.467 507 V N 1.858 121.769 119.914 -0.006 0.000 2.323 507 V HA -0.052 4.061 4.120 -0.013 0.000 0.244 507 V C 2.348 178.435 176.094 -0.010 0.000 1.041 507 V CA 1.618 63.912 62.300 -0.010 0.000 1.025 507 V CB -0.628 31.185 31.823 -0.016 0.000 0.656 507 V HN 0.483 nan 8.190 nan 0.000 0.451 508 L N -0.110 121.108 121.223 -0.007 0.000 2.265 508 L HA -0.153 4.179 4.340 -0.013 0.000 0.215 508 L C 2.079 178.948 176.870 -0.002 0.000 1.117 508 L CA 1.034 55.871 54.840 -0.004 0.000 0.782 508 L CB -0.665 41.397 42.059 0.005 0.000 0.914 508 L HN 0.353 nan 8.230 nan 0.000 0.441 509 D N 0.050 120.450 120.400 -0.001 0.000 2.310 509 D HA -0.115 4.517 4.640 -0.013 0.000 0.212 509 D C 1.407 177.706 176.300 -0.003 0.000 0.965 509 D CA 0.826 54.825 54.000 -0.001 0.000 0.879 509 D CB -0.079 40.720 40.800 -0.002 0.000 0.921 509 D HN 0.331 nan 8.370 nan 0.000 0.510 510 N N 0.019 118.716 118.700 -0.005 0.000 2.270 510 N HA 0.018 4.750 4.740 -0.013 0.000 0.198 510 N C -0.332 175.174 175.510 -0.007 0.000 1.117 510 N CA 0.040 53.087 53.050 -0.006 0.000 0.845 510 N CB 1.531 40.014 38.487 -0.007 0.000 0.980 510 N HN -0.019 nan 8.380 nan 0.000 0.486 511 V N 4.274 124.184 119.914 -0.006 0.000 2.368 511 V HA 0.228 4.340 4.120 -0.013 0.000 0.266 511 V C -1.946 174.145 176.094 -0.004 0.000 1.045 511 V CA -1.488 60.808 62.300 -0.007 0.000 0.899 511 V CB 1.195 33.014 31.823 -0.008 0.000 1.006 511 V HN 0.005 nan 8.190 nan 0.000 0.470 512 P HA 0.229 nan 4.420 nan 0.000 0.271 512 P C 0.911 178.210 177.300 -0.002 0.000 1.216 512 P CA 0.761 63.859 63.100 -0.003 0.000 0.776 512 P CB 1.039 32.737 31.700 -0.003 0.000 0.881 513 G N 2.465 111.264 108.800 -0.001 0.000 2.184 513 G HA2 -0.344 3.608 3.960 -0.013 0.000 0.264 513 G HA3 -0.344 3.608 3.960 -0.013 0.000 0.264 513 G C 0.735 175.635 174.900 0.000 0.000 0.975 513 G CA 0.292 45.392 45.100 -0.001 0.000 0.642 513 G HN 0.570 nan 8.290 nan 0.000 0.536 514 I N 0.698 121.269 120.570 0.001 0.000 2.163 514 I HA 0.351 4.514 4.170 -0.013 0.000 0.240 514 I C 1.558 177.677 176.117 0.005 0.000 1.081 514 I CA 2.376 63.678 61.300 0.003 0.000 1.353 514 I CB -0.031 37.972 38.000 0.005 0.000 1.054 514 I HN 1.570 nan 8.210 nan 0.000 0.407 515 G N -0.027 108.775 108.800 0.004 0.000 2.721 515 G HA2 -0.144 3.809 3.960 -0.013 0.000 0.686 515 G HA3 -0.144 3.809 3.960 -0.013 0.000 0.686 515 G C -2.008 172.896 174.900 0.006 0.000 1.236 515 G CA -0.254 44.848 45.100 0.004 0.000 0.786 515 G HN 0.206 nan 8.290 nan 0.000 0.616 516 P HA -0.051 nan 4.420 nan 0.000 0.217 516 P C 2.047 179.352 177.300 0.009 0.000 1.150 516 P CA 1.255 64.359 63.100 0.007 0.000 0.832 516 P CB 0.165 31.867 31.700 0.004 0.000 0.787 517 I N 0.291 120.865 120.570 0.007 0.000 2.202 517 I HA -0.134 4.029 4.170 -0.013 0.000 0.242 517 I C 2.644 178.768 176.117 0.011 0.000 1.091 517 I CA 1.375 62.680 61.300 0.008 0.000 1.368 517 I CB -1.361 36.641 38.000 0.004 0.000 1.058 517 I HN -0.032 nan 8.210 nan 0.000 0.410 518 R N 0.502 121.009 120.500 0.011 0.000 2.115 518 R HA -0.148 4.185 4.340 -0.013 0.000 0.230 518 R C 2.270 178.588 176.300 0.029 0.000 1.111 518 R CA 0.996 57.105 56.100 0.016 0.000 0.976 518 R CB -0.215 30.092 30.300 0.012 0.000 0.870 518 R HN 0.304 nan 8.270 nan 0.000 0.445 519 K N 1.358 121.774 120.400 0.026 0.000 2.026 519 K HA -0.208 4.105 4.320 -0.013 0.000 0.208 519 K C 2.077 178.703 176.600 0.043 0.000 1.048 519 K CA 1.582 57.889 56.287 0.033 0.000 0.929 519 K CB 0.017 32.529 32.500 0.021 0.000 0.713 519 K HN -0.044 nan 8.250 nan 0.000 0.439 520 K N 0.905 121.324 120.400 0.032 0.000 2.057 520 K HA -0.172 4.141 4.320 -0.013 0.000 0.207 520 K C 1.896 178.524 176.600 0.046 0.000 1.049 520 K CA 1.581 57.888 56.287 0.034 0.000 0.931 520 K CB 0.069 32.581 32.500 0.020 0.000 0.714 520 K HN 0.060 nan 8.250 nan 0.000 0.440 521 K N 0.498 120.923 120.400 0.040 0.000 2.063 521 K HA -0.153 4.159 4.320 -0.013 0.000 0.208 521 K C 2.149 178.799 176.600 0.083 0.000 1.048 521 K CA 1.622 57.933 56.287 0.040 0.000 0.928 521 K CB -0.169 32.339 32.500 0.014 0.000 0.713 521 K HN 0.184 nan 8.250 nan 0.000 0.442 522 L N 0.607 121.902 121.223 0.120 0.000 2.056 522 L HA -0.172 4.160 4.340 -0.013 0.000 0.207 522 L C 2.337 179.384 176.870 0.294 0.000 1.078 522 L CA 1.020 56.017 54.840 0.262 0.000 0.749 522 L CB -0.347 41.850 42.059 0.230 0.000 0.901 522 L HN 0.168 nan 8.230 nan 0.000 0.433 523 I N -0.622 120.048 120.570 0.167 0.000 2.179 523 I HA -0.235 3.928 4.170 -0.013 0.000 0.242 523 I C 2.578 178.765 176.117 0.117 0.000 1.088 523 I CA 1.057 62.438 61.300 0.135 0.000 1.357 523 I CB -0.263 37.782 38.000 0.075 0.000 1.051 523 I HN 0.242 nan 8.210 nan 0.000 0.409 524 E N -0.177 120.075 120.200 0.086 0.000 2.106 524 E HA -0.259 4.084 4.350 -0.013 0.000 0.192 524 E C 2.008 178.627 176.600 0.031 0.000 0.984 524 E CA 1.358 57.786 56.400 0.048 0.000 0.806 524 E CB -0.413 29.306 29.700 0.033 0.000 0.750 524 E HN 0.599 nan 8.360 nan 0.000 0.458 525 H N -0.882 118.141 119.070 -0.078 0.000 2.333 525 H HA -0.056 4.493 4.556 -0.013 0.000 0.302 525 H C 1.553 176.704 175.328 -0.296 0.000 1.075 525 H CA 1.676 57.575 56.048 -0.248 0.000 1.348 525 H CB -0.019 29.489 29.762 -0.424 0.000 1.393 525 H HN 0.027 nan 8.280 nan 0.000 0.509 526 F N -1.118 118.903 119.950 0.118 0.000 2.446 526 F HA 0.210 4.729 4.527 -0.013 0.000 0.292 526 F C 2.439 178.245 175.800 0.009 0.000 1.096 526 F CA 0.928 58.962 58.000 0.056 0.000 1.438 526 F CB -0.027 39.035 39.000 0.103 0.000 1.107 526 F HN 0.450 nan 8.300 nan 0.000 0.546 527 G N -0.089 108.821 108.800 0.183 0.000 2.609 527 G HA2 -0.315 3.637 3.960 -0.013 0.000 0.235 527 G HA3 -0.315 3.637 3.960 -0.013 0.000 0.235 527 G C 0.440 175.396 174.900 0.093 0.000 1.177 527 G CA 0.583 45.743 45.100 0.099 0.000 0.707 527 G HN 0.791 nan 8.290 nan 0.000 0.513 528 S N -1.226 114.543 115.700 0.114 0.000 2.579 528 S HA 0.729 5.192 4.470 -0.013 0.000 0.272 528 S C 0.828 175.453 174.600 0.042 0.000 1.141 528 S CA -0.034 58.206 58.200 0.066 0.000 0.843 528 S CB 1.652 64.885 63.200 0.054 0.000 1.122 528 S HN 0.519 nan 8.310 nan 0.000 0.468 529 L N 1.114 122.344 121.223 0.011 0.000 2.046 529 L HA -0.054 4.278 4.340 -0.013 0.000 0.208 529 L C 2.892 179.746 176.870 -0.026 0.000 1.077 529 L CA 2.007 56.833 54.840 -0.023 0.000 0.747 529 L CB -0.434 41.616 42.059 -0.016 0.000 0.896 529 L HN 0.993 nan 8.230 nan 0.000 0.432 530 E N 0.193 120.395 120.200 0.003 0.000 2.085 530 E HA -0.258 4.085 4.350 -0.013 0.000 0.194 530 E C 1.892 178.500 176.600 0.013 0.000 0.994 530 E CA 1.531 57.936 56.400 0.008 0.000 0.801 530 E CB 0.098 29.812 29.700 0.022 0.000 0.743 530 E HN 0.465 nan 8.360 nan 0.000 0.453 531 N N 0.794 119.521 118.700 0.045 0.000 2.106 531 N HA -0.151 4.581 4.740 -0.013 0.000 0.188 531 N C 2.019 177.553 175.510 0.041 0.000 1.029 531 N CA 1.035 54.149 53.050 0.105 0.000 0.848 531 N CB -0.353 38.259 38.487 0.208 0.000 1.007 531 N HN 0.301 nan 8.380 nan 0.000 0.423 532 I N 1.185 121.653 120.570 -0.169 0.000 2.394 532 I HA -0.164 3.999 4.170 -0.013 0.000 0.251 532 I C 2.035 177.941 176.117 -0.351 0.000 1.136 532 I CA 0.868 61.759 61.300 -0.680 0.000 1.425 532 I CB 0.100 37.577 38.000 -0.873 0.000 1.079 532 I HN 0.049 nan 8.210 nan 0.000 0.425 533 R N 0.088 120.484 120.500 -0.174 0.000 2.193 533 R HA -0.122 4.210 4.340 -0.013 0.000 0.229 533 R C 2.264 178.528 176.300 -0.059 0.000 1.110 533 R CA 1.512 57.551 56.100 -0.102 0.000 0.988 533 R CB -0.246 30.019 30.300 -0.060 0.000 0.871 533 R HN 0.480 nan 8.270 nan 0.000 0.458 534 S N -0.270 115.411 115.700 -0.032 0.000 2.558 534 S HA 0.178 4.640 4.470 -0.013 0.000 0.217 534 S C 0.804 175.425 174.600 0.035 0.000 0.975 534 S CA -0.115 58.091 58.200 0.011 0.000 0.912 534 S CB 0.340 63.563 63.200 0.039 0.000 0.776 534 S HN 0.228 nan 8.310 nan 0.000 0.526 535 A N 2.283 125.115 122.820 0.021 0.000 2.351 535 A HA 0.634 4.946 4.320 -0.013 0.000 0.257 535 A C 0.653 178.266 177.584 0.048 0.000 1.087 535 A CA -0.180 51.915 52.037 0.095 0.000 0.798 535 A CB 0.323 19.426 19.000 0.170 0.000 1.033 535 A HN 0.703 nan 8.150 nan 0.000 0.488 536 S N 1.252 117.000 115.700 0.079 0.000 2.603 536 S HA 0.256 4.719 4.470 -0.013 0.000 0.268 536 S C 1.069 175.697 174.600 0.046 0.000 1.317 536 S CA -0.073 58.157 58.200 0.050 0.000 1.012 536 S CB 0.617 63.849 63.200 0.053 0.000 0.926 536 S HN 1.241 nan 8.310 nan 0.000 0.539 537 L N 1.215 122.452 121.223 0.023 0.000 2.021 537 L HA -0.148 4.184 4.340 -0.013 0.000 0.215 537 L C 2.209 179.098 176.870 0.032 0.000 1.074 537 L CA 2.174 57.026 54.840 0.019 0.000 0.760 537 L CB -1.206 40.859 42.059 0.009 0.000 0.889 537 L HN 0.841 nan 8.230 nan 0.000 0.433 538 E N -0.302 119.919 120.200 0.034 0.000 2.110 538 E HA -0.244 4.098 4.350 -0.013 0.000 0.193 538 E C 2.113 178.739 176.600 0.042 0.000 0.988 538 E CA 1.409 57.828 56.400 0.031 0.000 0.804 538 E CB -0.264 29.451 29.700 0.026 0.000 0.745 538 E HN 0.719 nan 8.360 nan 0.000 0.458 539 E N 0.491 120.737 120.200 0.077 0.000 2.051 539 E HA -0.194 4.149 4.350 -0.013 0.000 0.192 539 E C 1.956 178.619 176.600 0.105 0.000 0.991 539 E CA 1.146 57.608 56.400 0.103 0.000 0.799 539 E CB -0.122 29.703 29.700 0.210 0.000 0.748 539 E HN 0.250 nan 8.360 nan 0.000 0.449 540 I N 1.024 121.695 120.570 0.169 0.000 2.226 540 I HA -0.258 3.905 4.170 -0.013 0.000 0.245 540 I C 2.601 178.754 176.117 0.060 0.000 1.100 540 I CA 1.057 62.460 61.300 0.171 0.000 1.374 540 I CB -0.344 37.706 38.000 0.083 0.000 1.057 540 I HN 0.206 nan 8.210 nan 0.000 0.413 541 A N 0.697 123.536 122.820 0.032 0.000 1.902 541 A HA -0.194 4.119 4.320 -0.013 0.000 0.217 541 A C 2.408 179.985 177.584 -0.012 0.000 1.181 541 A CA 1.393 53.435 52.037 0.008 0.000 0.623 541 A CB -0.552 18.452 19.000 0.007 0.000 0.818 541 A HN 0.298 nan 8.150 nan 0.000 0.443 542 R N -0.687 119.799 120.500 -0.023 0.000 2.096 542 R HA -0.093 4.239 4.340 -0.013 0.000 0.235 542 R C 2.006 178.250 176.300 -0.093 0.000 1.127 542 R CA 1.477 57.547 56.100 -0.049 0.000 0.968 542 R CB -0.472 29.799 30.300 -0.047 0.000 0.861 542 R HN 0.422 nan 8.270 nan 0.000 0.440 543 V N 1.713 121.537 119.914 -0.150 0.000 2.358 543 V HA -0.194 3.919 4.120 -0.013 0.000 0.246 543 V C 2.126 178.163 176.094 -0.094 0.000 1.047 543 V CA 1.922 64.087 62.300 -0.225 0.000 1.035 543 V CB -0.339 31.267 31.823 -0.363 0.000 0.658 543 V HN 0.422 nan 8.190 nan 0.000 0.452 544 I N -2.537 118.006 120.570 -0.044 0.000 3.968 544 I HA 0.516 4.678 4.170 -0.013 0.000 0.328 544 I C 1.452 177.560 176.117 -0.015 0.000 1.290 544 I CA 0.806 62.096 61.300 -0.017 0.000 1.163 544 I CB 0.132 38.135 38.000 0.004 0.000 1.024 544 I HN 0.349 nan 8.210 nan 0.000 0.413 545 G N 1.807 110.596 108.800 -0.019 0.000 2.143 545 G HA2 -0.280 3.672 3.960 -0.013 0.000 0.248 545 G HA3 -0.280 3.672 3.960 -0.013 0.000 0.248 545 G C 0.210 175.105 174.900 -0.007 0.000 0.991 545 G CA 0.379 45.470 45.100 -0.014 0.000 0.689 545 G HN 0.683 nan 8.290 nan 0.000 0.522 546 S N -1.156 114.541 115.700 -0.005 0.000 2.720 546 S HA 0.620 5.083 4.470 -0.013 0.000 0.278 546 S C 1.209 175.809 174.600 -0.000 0.000 1.172 546 S CA 0.755 58.953 58.200 -0.002 0.000 1.019 546 S CB 1.235 64.434 63.200 -0.001 0.000 1.049 546 S HN 0.379 nan 8.310 nan 0.000 0.483 547 T N 3.772 118.326 114.554 -0.000 0.000 2.857 547 T HA -0.051 4.291 4.350 -0.013 0.000 0.266 547 T C 1.667 176.367 174.700 0.000 0.000 1.048 547 T CA 1.009 63.110 62.100 0.001 0.000 1.139 547 T CB -0.136 68.732 68.868 0.001 0.000 0.874 547 T HN 0.636 nan 8.240 nan 0.000 0.455 548 E N 1.252 121.452 120.200 -0.001 0.000 2.038 548 E HA -0.077 4.265 4.350 -0.013 0.000 0.195 548 E C 2.259 178.858 176.600 -0.002 0.000 1.000 548 E CA 1.003 57.403 56.400 -0.001 0.000 0.803 548 E CB -0.445 29.254 29.700 -0.001 0.000 0.750 548 E HN 0.514 nan 8.360 nan 0.000 0.448 549 I N 1.141 121.710 120.570 -0.001 0.000 2.315 549 I HA -0.225 3.937 4.170 -0.013 0.000 0.248 549 I C 2.528 178.644 176.117 -0.002 0.000 1.117 549 I CA 0.940 62.239 61.300 -0.001 0.000 1.404 549 I CB -0.386 37.615 38.000 0.001 0.000 1.071 549 I HN -0.008 nan 8.210 nan 0.000 0.419 550 A N 1.015 123.835 122.820 0.000 0.000 1.940 550 A HA -0.210 4.102 4.320 -0.013 0.000 0.219 550 A C 2.392 179.971 177.584 -0.009 0.000 1.176 550 A CA 1.456 53.493 52.037 -0.001 0.000 0.631 550 A CB -0.559 18.445 19.000 0.007 0.000 0.814 550 A HN 0.331 nan 8.150 nan 0.000 0.446 551 R N -0.729 119.767 120.500 -0.007 0.000 2.081 551 R HA -0.093 4.239 4.340 -0.013 0.000 0.235 551 R C 2.407 178.699 176.300 -0.012 0.000 1.131 551 R CA 1.459 57.554 56.100 -0.009 0.000 0.960 551 R CB -0.299 29.997 30.300 -0.006 0.000 0.856 551 R HN 0.492 nan 8.270 nan 0.000 0.436 552 R N 0.193 120.686 120.500 -0.011 0.000 2.092 552 R HA -0.068 4.265 4.340 -0.013 0.000 0.231 552 R C 2.302 178.591 176.300 -0.018 0.000 1.119 552 R CA 1.185 57.278 56.100 -0.012 0.000 0.970 552 R CB -0.375 29.920 30.300 -0.009 0.000 0.864 552 R HN 0.089 nan 8.270 nan 0.000 0.440 553 V N 1.425 121.326 119.914 -0.022 0.000 2.295 553 V HA -0.233 3.879 4.120 -0.013 0.000 0.246 553 V C 2.287 178.354 176.094 -0.046 0.000 1.049 553 V CA 1.437 63.716 62.300 -0.035 0.000 1.024 553 V CB -0.439 31.359 31.823 -0.041 0.000 0.648 553 V HN 0.162 nan 8.190 nan 0.000 0.447 554 L N 0.247 121.444 121.223 -0.043 0.000 2.042 554 L HA -0.204 4.128 4.340 -0.013 0.000 0.210 554 L C 2.200 179.051 176.870 -0.032 0.000 1.076 554 L CA 1.954 56.769 54.840 -0.042 0.000 0.749 554 L CB -1.212 40.828 42.059 -0.032 0.000 0.893 554 L HN 0.367 nan 8.230 nan 0.000 0.432 555 D N -0.932 119.454 120.400 -0.024 0.000 2.123 555 D HA -0.214 4.419 4.640 -0.013 0.000 0.196 555 D C 2.317 178.605 176.300 -0.020 0.000 0.992 555 D CA 1.222 55.211 54.000 -0.018 0.000 0.833 555 D CB -0.076 40.715 40.800 -0.014 0.000 0.954 555 D HN 0.326 nan 8.370 nan 0.000 0.455 556 I N 0.470 121.026 120.570 -0.023 0.000 2.439 556 I HA -0.093 4.069 4.170 -0.013 0.000 0.251 556 I C 0.911 177.011 176.117 -0.027 0.000 1.139 556 I CA 0.276 61.563 61.300 -0.022 0.000 1.438 556 I CB 0.118 38.105 38.000 -0.022 0.000 1.085 556 I HN -0.088 nan 8.210 nan 0.000 0.427 557 L N 0.000 121.201 121.223 -0.037 0.000 2.949 557 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 557 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 557 L CB 0.000 42.019 42.059 -0.067 0.000 0.961 557 L HN 0.000 nan 8.230 nan 0.000 0.502