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_B 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 XVPGIGPIRK KKLIEHFGSL ENIRSASLEE DATA SEQUENCE IARVIGSTEI ARRVL 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 0.000 176.280 176.300 -0.034 0.000 0.893 340 R CA 0.000 56.150 56.100 0.084 0.000 0.921 340 R CB 0.000 30.331 30.300 0.052 0.000 0.687 341 G N 1.231 109.856 108.800 -0.291 0.000 2.341 341 G HA2 0.246 4.205 3.960 -0.001 0.000 0.293 341 G HA3 0.246 4.205 3.960 -0.001 0.000 0.293 341 G C -2.033 172.577 174.900 -0.483 0.000 1.298 341 G CA -0.948 43.690 45.100 -0.769 0.000 0.868 341 G HN 0.406 nan 8.290 nan 0.000 0.540 342 L N 1.143 122.078 121.223 -0.480 0.000 2.295 342 L HA 0.589 4.928 4.340 -0.001 0.000 0.285 342 L C 0.685 177.428 176.870 -0.212 0.000 1.035 342 L CA -1.120 53.535 54.840 -0.309 0.000 0.806 342 L CB 1.427 43.273 42.059 -0.354 0.000 1.214 342 L HN 0.386 nan 8.230 nan 0.000 0.426 343 R N 1.975 122.404 120.500 -0.118 0.000 2.539 343 R HA 0.118 4.458 4.340 -0.001 0.000 0.275 343 R C 0.833 177.160 176.300 0.044 0.000 1.077 343 R CA -0.506 55.584 56.100 -0.016 0.000 1.097 343 R CB 1.072 31.367 30.300 -0.010 0.000 1.018 343 R HN 0.585 nan 8.270 nan 0.000 0.483 344 K N 2.272 122.744 120.400 0.120 0.000 2.074 344 K HA -0.242 4.078 4.320 -0.001 0.000 0.209 344 K C 1.668 178.359 176.600 0.153 0.000 1.048 344 K CA 2.281 58.688 56.287 0.200 0.000 0.926 344 K CB 0.131 32.718 32.500 0.144 0.000 0.713 344 K HN 0.699 nan 8.250 nan 0.000 0.444 345 E N -0.221 120.024 120.200 0.074 0.000 2.150 345 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 345 E C 1.844 178.450 176.600 0.010 0.000 0.985 345 E CA 1.071 57.496 56.400 0.041 0.000 0.814 345 E CB -0.214 29.494 29.700 0.013 0.000 0.752 345 E HN 0.367 nan 8.360 nan 0.000 0.466 346 A N 1.972 124.783 122.820 -0.015 0.000 1.897 346 A HA -0.027 4.293 4.320 -0.001 0.000 0.215 346 A C 2.345 179.882 177.584 -0.079 0.000 1.181 346 A CA 0.900 52.901 52.037 -0.060 0.000 0.620 346 A CB -0.634 18.310 19.000 -0.093 0.000 0.821 346 A HN 0.224 nan 8.150 nan 0.000 0.443 347 L N -0.495 120.684 121.223 -0.075 0.000 2.083 347 L HA -0.219 4.121 4.340 -0.001 0.000 0.209 347 L C 2.545 179.348 176.870 -0.111 0.000 1.083 347 L CA 1.641 56.382 54.840 -0.165 0.000 0.752 347 L CB -0.632 41.268 42.059 -0.265 0.000 0.899 347 L HN 0.473 nan 8.230 nan 0.000 0.433 348 E N -0.280 119.939 120.200 0.031 0.000 2.110 348 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 348 E C 2.131 178.729 176.600 -0.002 0.000 0.988 348 E CA 0.867 57.300 56.400 0.056 0.000 0.804 348 E CB -0.013 29.751 29.700 0.105 0.000 0.745 348 E HN 0.433 nan 8.360 nan 0.000 0.458 349 E N 0.766 120.954 120.200 -0.020 0.000 2.077 349 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 349 E C 2.233 178.813 176.600 -0.033 0.000 0.989 349 E CA 0.634 57.020 56.400 -0.023 0.000 0.800 349 E CB -0.246 29.433 29.700 -0.036 0.000 0.746 349 E HN 0.164 nan 8.360 nan 0.000 0.452 350 L N 0.780 121.956 121.223 -0.079 0.000 2.012 350 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 350 L C 2.380 179.156 176.870 -0.157 0.000 1.073 350 L CA 1.681 56.442 54.840 -0.132 0.000 0.748 350 L CB -0.443 41.507 42.059 -0.181 0.000 0.891 350 L HN 0.087 nan 8.230 nan 0.000 0.431 351 M N -0.824 118.698 119.600 -0.131 0.000 2.108 351 M HA -0.265 4.215 4.480 -0.001 0.000 0.261 351 M C 2.353 178.609 176.300 -0.073 0.000 1.066 351 M CA 2.053 57.291 55.300 -0.105 0.000 1.107 351 M CB -0.531 32.041 32.600 -0.047 0.000 1.356 351 M HN 0.222 nan 8.290 nan 0.000 0.406 352 K N 0.750 121.125 120.400 -0.041 0.000 2.009 352 K HA -0.223 4.097 4.320 -0.001 0.000 0.210 352 K C 1.957 178.537 176.600 -0.034 0.000 1.049 352 K CA 1.536 57.812 56.287 -0.018 0.000 0.929 352 K CB -0.268 32.233 32.500 0.002 0.000 0.714 352 K HN 0.148 nan 8.250 nan 0.000 0.440 353 L N 1.320 122.511 121.223 -0.053 0.000 2.046 353 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 353 L C 1.821 178.606 176.870 -0.142 0.000 1.077 353 L CA 1.604 56.397 54.840 -0.079 0.000 0.747 353 L CB -0.160 41.838 42.059 -0.100 0.000 0.896 353 L HN 0.234 nan 8.230 nan 0.000 0.432 354 L N -0.773 120.299 121.223 -0.252 0.000 2.592 354 L HA 0.111 4.451 4.340 -0.001 0.000 0.227 354 L C 0.231 177.041 176.870 -0.101 0.000 1.127 354 L CA 0.123 54.697 54.840 -0.443 0.000 0.884 354 L CB -0.658 40.851 42.059 -0.917 0.000 1.065 354 L HN 0.385 nan 8.230 nan 0.000 0.457 355 N N 0.363 119.040 118.700 -0.039 0.000 2.725 355 N HA -0.206 4.533 4.740 -0.001 0.000 0.251 355 N C -0.145 175.390 175.510 0.042 0.000 1.031 355 N CA 0.413 53.478 53.050 0.025 0.000 0.720 355 N CB -0.932 37.594 38.487 0.065 0.000 0.930 355 N HN 0.336 nan 8.380 nan 0.000 0.543 356 M N 1.097 120.696 119.600 -0.001 0.000 2.146 356 M HA 0.088 4.567 4.480 -0.001 0.000 0.352 356 M C 0.545 176.865 176.300 0.033 0.000 1.343 356 M CA -0.169 55.143 55.300 0.019 0.000 1.115 356 M CB 0.725 33.308 32.600 -0.029 0.000 1.657 356 M HN 0.085 nan 8.290 nan 0.000 0.471 357 K N 3.017 123.446 120.400 0.048 0.000 2.349 357 K HA 0.370 4.690 4.320 -0.001 0.000 0.288 357 K C -1.311 175.324 176.600 0.059 0.000 1.058 357 K CA -0.579 55.738 56.287 0.051 0.000 0.953 357 K CB 0.617 33.144 32.500 0.045 0.000 0.997 357 K HN 0.532 nan 8.250 nan 0.000 0.477 358 D N 1.398 121.846 120.400 0.080 0.000 8.508 358 D HA -0.155 4.484 4.640 -0.001 0.000 0.254 358 D C -1.123 175.261 176.300 0.140 0.000 2.363 358 D CA -0.068 53.998 54.000 0.110 0.000 2.273 358 D CB -0.672 40.180 40.800 0.086 0.000 0.857 358 D HN 0.591 nan 8.370 nan 0.000 0.553 359 F N 3.989 123.968 119.950 0.049 0.000 2.572 359 F HA 0.313 4.840 4.527 -0.001 0.000 0.370 359 F C -1.308 174.548 175.800 0.093 0.000 1.103 359 F CA -1.129 56.909 58.000 0.064 0.000 1.286 359 F CB 0.722 39.771 39.000 0.082 0.000 1.105 359 F HN 0.039 nan 8.300 nan 0.000 0.583 360 P HA -0.011 nan 4.420 nan 0.000 0.244 360 P C -0.100 177.086 177.300 -0.189 0.000 1.769 360 P CA 0.256 63.178 63.100 -0.297 0.000 1.102 360 P CB -0.226 31.259 31.700 -0.358 0.000 1.937 361 Y N 3.607 123.945 120.300 0.064 0.000 2.145 361 Y HA -0.061 4.488 4.550 -0.001 0.000 0.286 361 Y C 1.172 177.166 175.900 0.157 0.000 1.145 361 Y CA 1.346 59.588 58.100 0.237 0.000 1.148 361 Y CB 0.330 38.940 38.460 0.250 0.000 0.981 361 Y HN 0.099 nan 8.280 nan 0.000 0.507 362 R N 1.004 121.592 120.500 0.147 0.000 2.437 362 R HA 0.493 4.832 4.340 -0.001 0.000 0.310 362 R C -1.805 174.541 176.300 0.076 0.000 0.955 362 R CA -0.453 55.692 56.100 0.075 0.000 0.851 362 R CB 0.663 31.061 30.300 0.162 0.000 1.161 362 R HN 0.183 nan 8.270 nan 0.000 0.446 363 I N 3.167 123.787 120.570 0.083 0.000 2.465 363 I HA 0.315 4.485 4.170 -0.001 0.000 0.291 363 I C -0.399 175.820 176.117 0.171 0.000 1.014 363 I CA -0.652 60.700 61.300 0.087 0.000 1.093 363 I CB 2.271 40.266 38.000 -0.008 0.000 1.267 363 I HN 0.510 nan 8.210 nan 0.000 0.431 364 E N 3.622 123.925 120.200 0.172 0.000 2.212 364 E HA 0.691 5.040 4.350 -0.001 0.000 0.268 364 E C -0.501 176.236 176.600 0.227 0.000 0.902 364 E CA -0.751 55.765 56.400 0.193 0.000 0.779 364 E CB 2.675 32.504 29.700 0.215 0.000 1.172 364 E HN 0.757 nan 8.360 nan 0.000 0.409 365 G N 1.801 110.736 108.800 0.224 0.000 2.571 365 G HA2 0.658 4.618 3.960 -0.001 0.000 0.304 365 G HA3 0.658 4.618 3.960 -0.001 0.000 0.304 365 G C -1.009 174.058 174.900 0.278 0.000 1.314 365 G CA -0.547 44.763 45.100 0.351 0.000 0.975 365 G HN 0.388 nan 8.290 nan 0.000 0.485 366 I N 1.389 122.142 120.570 0.304 0.000 2.436 366 I HA 0.271 4.440 4.170 -0.001 0.000 0.289 366 I C -0.892 175.354 176.117 0.215 0.000 1.010 366 I CA -0.735 60.686 61.300 0.201 0.000 1.098 366 I CB 2.267 40.340 38.000 0.122 0.000 1.266 366 I HN 0.396 nan 8.210 nan 0.000 0.434 367 D N 7.451 127.974 120.400 0.204 0.000 2.198 367 D HA 0.301 4.941 4.640 -0.001 0.000 0.245 367 D C -0.939 175.423 176.300 0.104 0.000 1.079 367 D CA -0.364 53.753 54.000 0.196 0.000 0.854 367 D CB 1.535 42.472 40.800 0.228 0.000 1.148 367 D HN 0.188 nan 8.370 nan 0.000 0.456 368 I N 2.625 123.245 120.570 0.084 0.000 2.339 368 I HA 0.185 4.355 4.170 -0.001 0.000 0.290 368 I C -0.120 176.013 176.117 0.026 0.000 0.994 368 I CA -0.591 60.737 61.300 0.047 0.000 1.191 368 I CB 1.090 39.118 38.000 0.046 0.000 1.343 368 I HN 0.232 nan 8.210 nan 0.000 0.458 369 S N 4.915 120.617 115.700 0.003 0.000 2.756 369 S HA 0.302 4.772 4.470 -0.001 0.000 0.303 369 S C -0.570 174.031 174.600 0.001 0.000 1.135 369 S CA -0.509 57.688 58.200 -0.005 0.000 1.066 369 S CB 0.849 64.034 63.200 -0.025 0.000 1.008 369 S HN 0.575 nan 8.310 nan 0.000 0.482 370 H N 2.982 122.015 119.070 -0.063 0.000 2.548 370 H HA 0.498 5.054 4.556 -0.001 0.000 0.331 370 H C -0.738 174.530 175.328 -0.100 0.000 1.093 370 H CA -0.320 55.678 56.048 -0.082 0.000 1.367 370 H CB 0.449 30.174 29.762 -0.062 0.000 1.455 370 H HN 0.472 nan 8.280 nan 0.000 0.519 371 L N 5.060 125.805 121.223 -0.797 0.000 2.301 371 L HA 0.225 4.564 4.340 -0.001 0.000 0.278 371 L C -0.170 176.270 176.870 -0.717 0.000 1.022 371 L CA -0.907 53.588 54.840 -0.576 0.000 0.854 371 L CB 1.049 42.768 42.059 -0.567 0.000 1.226 371 L HN 0.565 nan 8.230 nan 0.000 0.429 372 Q N 2.151 121.752 119.800 -0.330 0.000 2.311 372 Q HA 0.320 4.659 4.340 -0.001 0.000 0.272 372 Q C 0.366 176.285 176.000 -0.136 0.000 1.012 372 Q CA 0.265 56.000 55.803 -0.113 0.000 0.891 372 Q CB 1.409 30.170 28.738 0.038 0.000 1.201 372 Q HN 0.637 nan 8.270 nan 0.000 0.391 373 G N 3.941 112.676 108.800 -0.108 0.000 4.487 373 G HA2 0.293 4.252 3.960 -0.001 0.000 0.339 373 G HA3 0.293 4.252 3.960 -0.001 0.000 0.339 373 G C -0.251 174.592 174.900 -0.096 0.000 1.482 373 G CA -0.480 44.572 45.100 -0.080 0.000 1.069 373 G HN 0.690 nan 8.290 nan 0.000 0.515 374 K N 0.200 120.487 120.400 -0.189 0.000 2.324 374 K HA 0.346 4.666 4.320 -0.001 0.000 0.222 374 K C -0.096 176.546 176.600 0.071 0.000 1.107 374 K CA 0.335 56.578 56.287 -0.073 0.000 0.873 374 K CB 0.625 32.999 32.500 -0.210 0.000 1.270 374 K HN 0.571 nan 8.250 nan 0.000 0.456 375 Y N -1.432 118.776 120.300 -0.154 0.000 2.662 375 Y HA 0.355 4.904 4.550 -0.001 0.000 0.334 375 Y C -1.209 174.599 175.900 -0.152 0.000 1.185 375 Y CA -1.380 56.682 58.100 -0.063 0.000 1.074 375 Y CB 0.892 39.331 38.460 -0.035 0.000 1.330 375 Y HN -0.251 nan 8.280 nan 0.000 0.458 376 T N 2.238 116.909 114.554 0.195 0.000 2.845 376 T HA 0.543 4.893 4.350 -0.001 0.000 0.288 376 T C -0.682 174.077 174.700 0.098 0.000 0.980 376 T CA -0.592 61.596 62.100 0.148 0.000 1.071 376 T CB 1.189 70.204 68.868 0.245 0.000 0.941 376 T HN 0.543 nan 8.240 nan 0.000 0.487 377 V N 2.935 122.811 119.914 -0.063 0.000 2.350 377 V HA 0.604 4.724 4.120 -0.001 0.000 0.276 377 V C 0.351 176.380 176.094 -0.108 0.000 1.028 377 V CA -1.029 61.167 62.300 -0.173 0.000 0.860 377 V CB 0.958 32.450 31.823 -0.551 0.000 0.990 377 V HN 1.053 nan 8.190 nan 0.000 0.453 378 A N 4.042 126.847 122.820 -0.024 0.000 2.276 378 A HA 0.697 5.017 4.320 -0.001 0.000 0.300 378 A C 0.276 177.883 177.584 0.037 0.000 1.235 378 A CA -0.250 51.813 52.037 0.043 0.000 0.867 378 A CB 0.475 19.547 19.000 0.121 0.000 1.137 378 A HN 0.706 nan 8.150 nan 0.000 0.527 379 S N 2.035 117.742 115.700 0.012 0.000 2.433 379 S HA 0.517 4.987 4.470 -0.001 0.000 0.310 379 S C -0.582 174.158 174.600 0.234 0.000 1.097 379 S CA -0.350 57.860 58.200 0.016 0.000 1.103 379 S CB 0.900 63.920 63.200 -0.300 0.000 0.992 379 S HN 0.698 nan 8.310 nan 0.000 0.469 380 L N 5.809 127.231 121.223 0.331 0.000 2.313 380 L HA 0.751 5.091 4.340 -0.001 0.000 0.283 380 L C -0.411 176.419 176.870 -0.067 0.000 1.013 380 L CA -0.645 54.308 54.840 0.189 0.000 0.816 380 L CB 0.996 43.187 42.059 0.220 0.000 1.236 380 L HN 0.518 nan 8.230 nan 0.000 0.419 381 V N 3.115 122.862 119.914 -0.278 0.000 2.975 381 V HA 0.784 4.903 4.120 -0.001 0.000 0.318 381 V C -0.698 175.160 176.094 -0.394 0.000 1.077 381 V CA -0.569 61.158 62.300 -0.953 0.000 1.000 381 V CB 1.914 33.165 31.823 -0.954 0.000 1.066 381 V HN 0.505 nan 8.190 nan 0.000 0.452 382 V N 2.292 122.007 119.914 -0.331 0.000 2.686 382 V HA 0.550 4.670 4.120 -0.001 0.000 0.306 382 V C -1.062 174.999 176.094 -0.055 0.000 1.065 382 V CA -0.187 62.118 62.300 0.007 0.000 0.894 382 V CB 1.613 33.500 31.823 0.107 0.000 1.004 382 V HN 0.813 nan 8.190 nan 0.000 0.424 383 F N 2.459 122.417 119.950 0.013 0.000 2.444 383 F HA 0.541 5.067 4.527 -0.001 0.000 0.342 383 F C 0.313 176.080 175.800 -0.056 0.000 1.121 383 F CA -0.366 57.629 58.000 -0.009 0.000 0.997 383 F CB 1.794 40.750 39.000 -0.073 0.000 1.130 383 F HN 0.504 nan 8.300 nan 0.000 0.454 384 E N 2.967 123.216 120.200 0.082 0.000 2.129 384 E HA 0.170 4.519 4.350 -0.001 0.000 0.268 384 E C -0.715 175.789 176.600 -0.160 0.000 0.900 384 E CA -0.435 55.866 56.400 -0.166 0.000 0.755 384 E CB 0.862 30.484 29.700 -0.129 0.000 1.117 384 E HN 0.642 nan 8.360 nan 0.000 0.410 385 D N 3.723 123.901 120.400 -0.370 0.000 2.751 385 D HA -0.214 4.426 4.640 -0.001 0.000 0.233 385 D C 0.658 177.131 176.300 0.290 0.000 1.149 385 D CA 1.976 56.012 54.000 0.061 0.000 0.682 385 D CB -1.181 39.696 40.800 0.129 0.000 1.068 385 D HN 0.970 nan 8.370 nan 0.000 0.429 386 G N -1.754 107.157 108.800 0.184 0.000 2.176 386 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.253 386 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.253 386 G C 0.284 175.213 174.900 0.048 0.000 0.979 386 G CA 0.239 45.389 45.100 0.084 0.000 0.641 386 G HN 0.448 nan 8.290 nan 0.000 0.530 387 F N 1.145 121.214 119.950 0.198 0.000 2.495 387 F HA 0.564 5.090 4.527 -0.001 0.000 0.327 387 F C -2.046 173.742 175.800 -0.020 0.000 1.103 387 F CA -2.540 55.540 58.000 0.133 0.000 0.949 387 F CB 2.089 41.116 39.000 0.045 0.000 1.142 387 F HN -0.220 nan 8.300 nan 0.000 0.457 388 P HA -0.059 nan 4.420 nan 0.000 0.262 388 P C -0.875 176.355 177.300 -0.118 0.000 1.182 388 P CA 0.034 62.945 63.100 -0.315 0.000 0.761 388 P CB 0.452 31.985 31.700 -0.278 0.000 0.795 389 K N 3.665 124.014 120.400 -0.085 0.000 2.459 389 K HA 0.144 4.464 4.320 -0.001 0.000 0.218 389 K C 0.827 177.278 176.600 -0.248 0.000 1.067 389 K CA -0.337 55.898 56.287 -0.088 0.000 1.045 389 K CB 0.022 32.524 32.500 0.003 0.000 1.623 389 K HN 0.194 nan 8.250 nan 0.000 0.509 390 K N 0.384 120.475 120.400 -0.515 0.000 2.152 390 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 390 K C 1.729 177.938 176.600 -0.652 0.000 1.048 390 K CA 1.444 57.105 56.287 -1.043 0.000 0.933 390 K CB 0.084 32.109 32.500 -0.791 0.000 0.721 390 K HN 0.642 nan 8.250 nan 0.000 0.447 391 G N 1.042 109.660 108.800 -0.303 0.000 2.498 391 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.219 391 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.219 391 G C 0.743 175.602 174.900 -0.068 0.000 1.119 391 G CA 0.779 45.786 45.100 -0.155 0.000 0.766 391 G HN 0.206 nan 8.290 nan 0.000 0.552 392 D N -1.150 119.234 120.400 -0.026 0.000 2.349 392 D HA 0.130 4.769 4.640 -0.001 0.000 0.214 392 D C -0.003 176.392 176.300 0.158 0.000 1.063 392 D CA -0.412 53.641 54.000 0.088 0.000 0.847 392 D CB 0.067 40.938 40.800 0.117 0.000 0.933 392 D HN 0.162 nan 8.370 nan 0.000 0.513 393 Y N 1.449 121.627 120.300 -0.202 0.000 2.610 393 Y HA 0.235 4.785 4.550 -0.001 0.000 0.332 393 Y C 1.225 177.058 175.900 -0.113 0.000 1.201 393 Y CA -0.027 57.872 58.100 -0.335 0.000 1.465 393 Y CB 0.337 38.225 38.460 -0.953 0.000 1.283 393 Y HN -0.292 nan 8.280 nan 0.000 0.563 394 R N 2.531 123.136 120.500 0.174 0.000 2.774 394 R HA 0.568 4.907 4.340 -0.001 0.000 0.272 394 R C -0.581 175.779 176.300 0.100 0.000 1.000 394 R CA -1.145 55.007 56.100 0.086 0.000 0.906 394 R CB 2.558 32.785 30.300 -0.121 0.000 1.227 394 R HN 0.715 nan 8.270 nan 0.000 0.468 395 R N 0.694 121.092 120.500 -0.170 0.000 2.873 395 R HA 0.598 4.937 4.340 -0.001 0.000 0.264 395 R C -0.834 175.029 176.300 -0.727 0.000 1.026 395 R CA -0.808 55.131 56.100 -0.269 0.000 1.002 395 R CB 1.443 31.617 30.300 -0.209 0.000 1.174 395 R HN 0.447 nan 8.270 nan 0.000 0.488 396 Y N 0.025 120.290 120.300 -0.059 0.000 2.442 396 Y HA 0.391 4.941 4.550 -0.001 0.000 0.344 396 Y C -0.408 175.450 175.900 -0.070 0.000 0.976 396 Y CA -0.999 57.066 58.100 -0.059 0.000 1.040 396 Y CB 2.203 40.630 38.460 -0.055 0.000 1.228 396 Y HN 0.192 nan 8.280 nan 0.000 0.451 397 K N 3.748 124.175 120.400 0.045 0.000 2.292 397 K HA 0.671 4.990 4.320 -0.001 0.000 0.257 397 K C -1.572 175.061 176.600 0.054 0.000 0.940 397 K CA -0.690 55.606 56.287 0.014 0.000 0.811 397 K CB 1.927 34.330 32.500 -0.162 0.000 1.120 397 K HN 0.444 nan 8.250 nan 0.000 0.428 398 I N 2.277 122.915 120.570 0.112 0.000 2.382 398 I HA 0.107 4.277 4.170 -0.001 0.000 0.285 398 I C -0.058 176.146 176.117 0.144 0.000 1.007 398 I CA -0.373 60.990 61.300 0.104 0.000 1.142 398 I CB 1.533 39.591 38.000 0.096 0.000 1.289 398 I HN 0.407 nan 8.210 nan 0.000 0.453 399 E N 7.827 128.087 120.200 0.101 0.000 2.159 399 E HA 0.200 4.549 4.350 -0.001 0.000 0.272 399 E C -0.560 176.107 176.600 0.110 0.000 1.138 399 E CA -0.124 56.346 56.400 0.116 0.000 0.915 399 E CB 0.433 30.169 29.700 0.059 0.000 1.028 399 E HN 0.570 nan 8.360 nan 0.000 0.423 400 Q N 1.893 121.783 119.800 0.150 0.000 2.352 400 Q HA 0.181 4.521 4.340 -0.001 0.000 0.270 400 Q C -0.956 175.116 176.000 0.119 0.000 1.006 400 Q CA -0.657 55.212 55.803 0.109 0.000 0.880 400 Q CB 1.025 29.809 28.738 0.077 0.000 1.392 400 Q HN 0.099 nan 8.270 nan 0.000 0.401 401 D N 0.796 121.174 120.400 -0.037 0.000 2.117 401 D HA -0.078 4.562 4.640 -0.001 0.000 0.197 401 D C -0.296 175.818 176.300 -0.309 0.000 0.987 401 D CA 1.777 55.626 54.000 -0.253 0.000 0.829 401 D CB 0.016 40.467 40.800 -0.582 0.000 0.961 401 D HN 0.531 nan 8.370 nan 0.000 0.460 402 H N -0.587 118.461 119.070 -0.035 0.000 2.529 402 H HA 0.380 4.936 4.556 -0.001 0.000 0.348 402 H C -2.220 172.708 175.328 -0.667 0.000 1.152 402 H CA -2.356 53.542 56.048 -0.250 0.000 1.202 402 H CB 1.185 30.868 29.762 -0.132 0.000 1.562 402 H HN -0.116 nan 8.280 nan 0.000 0.515 403 P HA 0.033 nan 4.420 nan 0.000 0.271 403 P C -0.655 176.466 177.300 -0.298 0.000 1.220 403 P CA 0.186 62.926 63.100 -0.598 0.000 0.768 403 P CB 0.851 32.382 31.700 -0.283 0.000 0.848 404 D N 2.199 122.452 120.400 -0.245 0.000 2.319 404 D HA 0.104 4.744 4.640 -0.001 0.000 0.237 404 D C 0.274 176.461 176.300 -0.188 0.000 1.353 404 D CA -0.284 53.582 54.000 -0.224 0.000 0.992 404 D CB 0.403 41.111 40.800 -0.154 0.000 1.368 404 D HN -0.047 nan 8.370 nan 0.000 0.564 405 D N 1.376 121.624 120.400 -0.253 0.000 2.133 405 D HA -0.194 4.446 4.640 -0.001 0.000 0.195 405 D C 1.295 177.620 176.300 0.041 0.000 0.997 405 D CA 1.405 55.342 54.000 -0.105 0.000 0.840 405 D CB 0.039 40.796 40.800 -0.073 0.000 0.947 405 D HN 0.495 nan 8.370 nan 0.000 0.452 406 Y N 0.532 120.820 120.300 -0.020 0.000 2.163 406 Y HA -0.028 4.521 4.550 -0.001 0.000 0.288 406 Y C 2.431 178.322 175.900 -0.017 0.000 1.136 406 Y CA 0.604 58.691 58.100 -0.020 0.000 1.147 406 Y CB -1.044 37.403 38.460 -0.022 0.000 0.987 406 Y HN -0.026 nan 8.280 nan 0.000 0.509 407 E N 0.371 120.643 120.200 0.121 0.000 2.077 407 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 407 E C 2.232 178.861 176.600 0.048 0.000 0.989 407 E CA 1.675 58.114 56.400 0.066 0.000 0.800 407 E CB -0.238 29.482 29.700 0.033 0.000 0.746 407 E HN 0.271 nan 8.360 nan 0.000 0.452 408 S N -0.178 115.547 115.700 0.042 0.000 2.368 408 S HA -0.105 4.364 4.470 -0.001 0.000 0.225 408 S C 2.008 176.626 174.600 0.030 0.000 1.030 408 S CA 1.253 59.476 58.200 0.039 0.000 0.999 408 S CB -0.272 62.953 63.200 0.042 0.000 0.844 408 S HN 0.285 nan 8.310 nan 0.000 0.459 409 I N 1.071 121.671 120.570 0.049 0.000 2.286 409 I HA -0.136 4.034 4.170 -0.001 0.000 0.245 409 I C 2.665 178.788 176.117 0.010 0.000 1.104 409 I CA 0.972 62.292 61.300 0.032 0.000 1.397 409 I CB -0.222 37.813 38.000 0.058 0.000 1.072 409 I HN 0.165 nan 8.210 nan 0.000 0.417 410 R N 0.086 120.601 120.500 0.026 0.000 2.091 410 R HA -0.151 4.188 4.340 -0.001 0.000 0.238 410 R C 2.273 178.564 176.300 -0.015 0.000 1.136 410 R CA 2.012 58.119 56.100 0.010 0.000 0.959 410 R CB -0.695 29.618 30.300 0.023 0.000 0.856 410 R HN 0.355 nan 8.270 nan 0.000 0.437 411 T N 0.721 115.264 114.554 -0.018 0.000 2.746 411 T HA -0.094 4.255 4.350 -0.001 0.000 0.267 411 T C 2.017 176.636 174.700 -0.135 0.000 1.039 411 T CA 1.283 63.358 62.100 -0.042 0.000 1.142 411 T CB -0.173 68.691 68.868 -0.006 0.000 0.866 411 T HN 0.001 nan 8.240 nan 0.000 0.444 412 V N 1.136 120.938 119.914 -0.187 0.000 2.295 412 V HA -0.152 3.967 4.120 -0.001 0.000 0.246 412 V C 2.656 178.475 176.094 -0.459 0.000 1.049 412 V CA 1.348 63.374 62.300 -0.457 0.000 1.024 412 V CB -0.707 30.921 31.823 -0.326 0.000 0.648 412 V HN 0.304 nan 8.190 nan 0.000 0.447 413 V N -0.487 119.314 119.914 -0.188 0.000 2.295 413 V HA -0.275 3.845 4.120 -0.001 0.000 0.246 413 V C 2.456 178.532 176.094 -0.030 0.000 1.049 413 V CA 2.098 64.389 62.300 -0.014 0.000 1.024 413 V CB -0.611 31.280 31.823 0.113 0.000 0.648 413 V HN 0.523 nan 8.190 nan 0.000 0.447 414 K N -0.417 119.952 120.400 -0.052 0.000 2.002 414 K HA -0.144 4.175 4.320 -0.001 0.000 0.209 414 K C 2.414 178.978 176.600 -0.060 0.000 1.048 414 K CA 1.473 57.746 56.287 -0.023 0.000 0.930 414 K CB -0.233 32.259 32.500 -0.013 0.000 0.714 414 K HN 0.377 nan 8.250 nan 0.000 0.438 415 R N 0.309 120.728 120.500 -0.135 0.000 2.073 415 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 415 R C 2.512 178.726 176.300 -0.144 0.000 1.134 415 R CA 1.359 57.395 56.100 -0.107 0.000 0.952 415 R CB -0.247 29.997 30.300 -0.094 0.000 0.850 415 R HN 0.153 nan 8.270 nan 0.000 0.433 416 R N 0.094 120.323 120.500 -0.451 0.000 2.062 416 R HA -0.137 4.203 4.340 -0.001 0.000 0.231 416 R C 1.341 177.492 176.300 -0.248 0.000 1.136 416 R CA 1.550 57.335 56.100 -0.524 0.000 0.948 416 R CB -0.119 29.500 30.300 -1.135 0.000 0.845 416 R HN 0.194 nan 8.270 nan 0.000 0.430 417 Y N 0.295 120.600 120.300 0.007 0.000 2.490 417 Y HA 0.207 4.756 4.550 -0.001 0.000 0.281 417 Y C 2.133 178.072 175.900 0.064 0.000 1.174 417 Y CA 0.035 58.169 58.100 0.056 0.000 1.295 417 Y CB 0.180 38.651 38.460 0.019 0.000 1.062 417 Y HN 0.075 nan 8.280 nan 0.000 0.522 418 S N -0.129 115.656 115.700 0.141 0.000 2.399 418 S HA -0.140 4.329 4.470 -0.001 0.000 0.231 418 S C 1.776 176.447 174.600 0.118 0.000 1.022 418 S CA 1.571 59.837 58.200 0.109 0.000 0.983 418 S CB 0.016 63.261 63.200 0.075 0.000 0.803 418 S HN 0.489 nan 8.310 nan 0.000 0.480 419 K N -1.317 119.180 120.400 0.161 0.000 2.504 419 K HA 0.208 4.527 4.320 -0.001 0.000 0.203 419 K C 0.060 176.715 176.600 0.092 0.000 1.350 419 K CA 0.054 56.410 56.287 0.113 0.000 0.953 419 K CB 0.464 33.024 32.500 0.101 0.000 1.243 419 K HN 0.321 nan 8.250 nan 0.000 0.534 420 H N 1.491 120.632 119.070 0.118 0.000 2.479 420 H HA 0.258 4.813 4.556 -0.001 0.000 0.335 420 H C -2.404 173.067 175.328 0.239 0.000 1.142 420 H CA -2.096 54.048 56.048 0.160 0.000 1.234 420 H CB 1.321 31.172 29.762 0.149 0.000 1.503 420 H HN -0.100 nan 8.280 nan 0.000 0.510 421 P HA 0.012 nan 4.420 nan 0.000 0.269 421 P C 0.077 177.526 177.300 0.249 0.000 1.215 421 P CA -0.152 63.081 63.100 0.222 0.000 0.780 421 P CB 0.692 32.492 31.700 0.165 0.000 0.898 422 L N 3.805 125.067 121.223 0.064 0.000 2.461 422 L HA 0.201 4.541 4.340 -0.001 0.000 0.272 422 L C -1.395 175.469 176.870 -0.010 0.000 1.197 422 L CA -1.466 53.283 54.840 -0.151 0.000 0.836 422 L CB -0.402 41.531 42.059 -0.211 0.000 1.105 422 L HN 0.347 nan 8.230 nan 0.000 0.477 423 P HA 0.166 nan 4.420 nan 0.000 0.277 423 P C -0.521 176.800 177.300 0.034 0.000 1.271 423 P CA -0.491 62.649 63.100 0.066 0.000 0.795 423 P CB 0.675 32.433 31.700 0.096 0.000 1.101 424 N N -1.175 117.567 118.700 0.070 0.000 2.459 424 N HA 0.074 4.813 4.740 -0.001 0.000 0.181 424 N C 0.052 175.578 175.510 0.027 0.000 1.046 424 N CA 0.611 53.693 53.050 0.053 0.000 0.904 424 N CB -0.148 38.383 38.487 0.073 0.000 0.964 424 N HN 0.211 nan 8.380 nan 0.000 0.444 425 L N -0.148 121.092 121.223 0.028 0.000 2.565 425 L HA 0.447 4.786 4.340 -0.001 0.000 0.261 425 L C -2.157 174.752 176.870 0.065 0.000 0.932 425 L CA -0.932 53.929 54.840 0.035 0.000 0.878 425 L CB 1.483 43.541 42.059 -0.002 0.000 1.333 425 L HN -0.175 nan 8.230 nan 0.000 0.409 426 L N 4.711 125.980 121.223 0.078 0.000 2.296 426 L HA 0.614 4.953 4.340 -0.001 0.000 0.286 426 L C -1.319 175.643 176.870 0.153 0.000 1.023 426 L CA -0.049 54.862 54.840 0.118 0.000 0.812 426 L CB 1.164 43.268 42.059 0.075 0.000 1.223 426 L HN 0.609 nan 8.230 nan 0.000 0.421 427 F N 6.679 126.651 119.950 0.036 0.000 2.420 427 F HA 0.697 5.224 4.527 -0.001 0.000 0.342 427 F C -0.542 175.284 175.800 0.043 0.000 1.113 427 F CA -0.588 57.424 58.000 0.021 0.000 1.059 427 F CB 1.357 40.351 39.000 -0.011 0.000 1.128 427 F HN 0.404 nan 8.300 nan 0.000 0.475 428 V N 2.263 121.685 119.914 -0.820 0.000 2.864 428 V HA 0.477 4.596 4.120 -0.001 0.000 0.314 428 V C -1.066 174.408 176.094 -1.033 0.000 1.073 428 V CA -0.868 61.041 62.300 -0.653 0.000 0.956 428 V CB 1.727 33.393 31.823 -0.262 0.000 1.023 428 V HN 0.749 nan 8.190 nan 0.000 0.435 429 D N 2.138 122.260 120.400 -0.463 0.000 2.441 429 D HA 0.647 5.286 4.640 -0.001 0.000 0.221 429 D C 0.275 176.526 176.300 -0.083 0.000 1.156 429 D CA 1.608 55.501 54.000 -0.178 0.000 0.896 429 D CB 0.276 41.154 40.800 0.130 0.000 1.028 429 D HN 1.444 nan 8.370 nan 0.000 0.509 430 G N 1.132 109.870 108.800 -0.104 0.000 2.369 430 G HA2 0.408 4.368 3.960 -0.001 0.000 0.307 430 G HA3 0.408 4.368 3.960 -0.001 0.000 0.307 430 G C -0.037 174.835 174.900 -0.047 0.000 1.327 430 G CA -0.299 44.788 45.100 -0.021 0.000 0.963 430 G HN 0.637 nan 8.290 nan 0.000 0.590 431 G N -1.326 107.471 108.800 -0.005 0.000 3.410 431 G HA2 0.526 4.485 3.960 -0.001 0.000 0.189 431 G HA3 0.526 4.485 3.960 -0.001 0.000 0.189 431 G C 1.410 176.285 174.900 -0.042 0.000 1.404 431 G CA 0.304 45.392 45.100 -0.019 0.000 0.898 431 G HN 0.655 nan 8.290 nan 0.000 0.650 432 I N 1.611 122.156 120.570 -0.041 0.000 2.163 432 I HA -0.146 4.023 4.170 -0.001 0.000 0.243 432 I C 2.970 178.992 176.117 -0.159 0.000 1.085 432 I CA 1.999 63.250 61.300 -0.082 0.000 1.347 432 I CB -1.378 36.586 38.000 -0.061 0.000 1.044 432 I HN 0.466 nan 8.210 nan 0.000 0.408 433 G N -0.132 108.552 108.800 -0.194 0.000 2.402 433 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.216 433 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.216 433 G C 1.567 176.101 174.900 -0.610 0.000 1.162 433 G CA 0.390 45.138 45.100 -0.585 0.000 0.777 433 G HN 0.347 nan 8.290 nan 0.000 0.539 434 Q N -0.143 119.559 119.800 -0.164 0.000 2.123 434 Q HA 0.067 4.407 4.340 -0.001 0.000 0.199 434 Q C 2.798 178.735 176.000 -0.105 0.000 0.966 434 Q CA 0.811 56.594 55.803 -0.033 0.000 0.845 434 Q CB -0.312 28.447 28.738 0.036 0.000 0.907 434 Q HN 0.342 nan 8.270 nan 0.000 0.439 435 V N 1.507 121.347 119.914 -0.123 0.000 2.358 435 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 435 V C 2.119 178.137 176.094 -0.126 0.000 1.047 435 V CA 1.851 64.085 62.300 -0.109 0.000 1.035 435 V CB -0.715 31.053 31.823 -0.091 0.000 0.658 435 V HN 0.561 nan 8.190 nan 0.000 0.452 436 N N 0.673 119.271 118.700 -0.171 0.000 2.120 436 N HA -0.200 4.539 4.740 -0.001 0.000 0.188 436 N C 1.903 177.317 175.510 -0.160 0.000 1.024 436 N CA 1.706 54.651 53.050 -0.174 0.000 0.852 436 N CB -0.014 38.341 38.487 -0.219 0.000 1.003 436 N HN 0.440 nan 8.380 nan 0.000 0.424 437 A N 1.074 123.778 122.820 -0.193 0.000 1.883 437 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 437 A C 2.460 180.013 177.584 -0.053 0.000 1.186 437 A CA 2.142 54.114 52.037 -0.109 0.000 0.624 437 A CB -1.091 17.877 19.000 -0.054 0.000 0.822 437 A HN 0.514 nan 8.150 nan 0.000 0.444 438 A N -0.328 122.464 122.820 -0.047 0.000 1.898 438 A HA -0.040 4.280 4.320 -0.001 0.000 0.216 438 A C 2.153 179.719 177.584 -0.031 0.000 1.181 438 A CA 1.464 53.489 52.037 -0.019 0.000 0.620 438 A CB -0.588 18.404 19.000 -0.013 0.000 0.819 438 A HN 0.496 nan 8.150 nan 0.000 0.442 439 I N -0.331 120.204 120.570 -0.059 0.000 2.179 439 I HA -0.216 3.954 4.170 -0.001 0.000 0.242 439 I C 2.423 178.505 176.117 -0.058 0.000 1.088 439 I CA 1.294 62.552 61.300 -0.069 0.000 1.357 439 I CB -0.324 37.618 38.000 -0.097 0.000 1.051 439 I HN 0.300 nan 8.210 nan 0.000 0.409 440 E N 0.867 121.032 120.200 -0.059 0.000 2.106 440 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 440 E C 2.291 178.875 176.600 -0.027 0.000 0.984 440 E CA 1.325 57.697 56.400 -0.046 0.000 0.806 440 E CB -0.271 29.398 29.700 -0.052 0.000 0.750 440 E HN 0.487 nan 8.360 nan 0.000 0.458 441 A N 1.181 123.990 122.820 -0.018 0.000 1.898 441 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 441 A C 2.394 179.985 177.584 0.011 0.000 1.181 441 A CA 0.952 52.989 52.037 0.002 0.000 0.620 441 A CB -0.708 18.299 19.000 0.011 0.000 0.819 441 A HN 0.170 nan 8.150 nan 0.000 0.442 442 L N -0.523 120.703 121.223 0.005 0.000 2.012 442 L HA -0.248 4.092 4.340 -0.001 0.000 0.210 442 L C 2.614 179.477 176.870 -0.011 0.000 1.073 442 L CA 1.892 56.731 54.840 -0.003 0.000 0.748 442 L CB -0.452 41.584 42.059 -0.037 0.000 0.891 442 L HN 0.349 nan 8.230 nan 0.000 0.431 443 K N 0.033 120.419 120.400 -0.022 0.000 2.032 443 K HA -0.217 4.102 4.320 -0.001 0.000 0.209 443 K C 1.986 178.579 176.600 -0.010 0.000 1.048 443 K CA 1.671 57.945 56.287 -0.022 0.000 0.927 443 K CB -0.190 32.292 32.500 -0.030 0.000 0.712 443 K HN 0.372 nan 8.250 nan 0.000 0.441 444 E N 0.650 120.846 120.200 -0.006 0.000 2.209 444 E HA -0.182 4.167 4.350 -0.001 0.000 0.196 444 E C 1.643 178.248 176.600 0.008 0.000 0.993 444 E CA 1.223 57.623 56.400 0.001 0.000 0.819 444 E CB -0.172 29.529 29.700 0.003 0.000 0.745 444 E HN 0.515 nan 8.360 nan 0.000 0.477 445 I N -3.852 116.727 120.570 0.015 0.000 3.891 445 I HA 0.398 4.568 4.170 -0.001 0.000 0.331 445 I C 0.832 176.961 176.117 0.020 0.000 1.406 445 I CA 0.074 61.389 61.300 0.025 0.000 1.139 445 I CB 0.205 38.232 38.000 0.045 0.000 1.056 445 I HN 0.020 nan 8.210 nan 0.000 0.399 446 G N 2.021 110.826 108.800 0.008 0.000 2.246 446 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.273 446 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.273 446 G C -0.131 174.768 174.900 -0.001 0.000 1.055 446 G CA 0.214 45.316 45.100 0.002 0.000 0.851 446 G HN 0.615 nan 8.290 nan 0.000 0.500 447 K N -0.499 119.896 120.400 -0.009 0.000 2.385 447 K HA 0.588 4.907 4.320 -0.001 0.000 0.248 447 K C -1.564 175.009 176.600 -0.045 0.000 0.955 447 K CA -1.036 55.237 56.287 -0.024 0.000 0.816 447 K CB 1.904 34.391 32.500 -0.022 0.000 1.250 447 K HN 0.048 nan 8.250 nan 0.000 0.434 448 D N 1.726 122.092 120.400 -0.056 0.000 2.686 448 D HA 0.392 5.032 4.640 -0.001 0.000 0.249 448 D C -1.515 174.742 176.300 -0.071 0.000 1.260 448 D CA -0.287 53.677 54.000 -0.060 0.000 0.910 448 D CB 1.145 41.919 40.800 -0.042 0.000 1.323 448 D HN 0.682 nan 8.370 nan 0.000 0.561 449 C N 2.454 121.704 119.300 -0.083 0.000 3.086 449 C HA 0.798 5.257 4.460 -0.001 0.000 0.311 449 C C -2.740 172.233 174.990 -0.027 0.000 1.260 449 C CA -1.838 57.142 59.018 -0.064 0.000 1.426 449 C CB 1.172 28.841 27.740 -0.118 0.000 1.826 449 C HN 0.369 nan 8.230 nan 0.000 0.474 450 P HA 0.393 nan 4.420 nan 0.000 0.268 450 P C -0.852 176.529 177.300 0.136 0.000 1.205 450 P CA 0.010 63.193 63.100 0.137 0.000 0.771 450 P CB 0.627 32.476 31.700 0.249 0.000 0.858 451 V N 4.065 124.075 119.914 0.160 0.000 2.531 451 V HA 0.410 4.530 4.120 -0.001 0.000 0.301 451 V C -0.171 176.064 176.094 0.235 0.000 1.034 451 V CA -0.686 61.683 62.300 0.116 0.000 0.865 451 V CB 2.300 34.130 31.823 0.012 0.000 0.995 451 V HN 0.318 nan 8.190 nan 0.000 0.424 452 V N 3.957 123.973 119.914 0.170 0.000 2.628 452 V HA 0.978 5.097 4.120 -0.001 0.000 0.306 452 V C 0.295 176.368 176.094 -0.036 0.000 1.045 452 V CA 0.158 62.548 62.300 0.149 0.000 0.905 452 V CB 2.031 33.905 31.823 0.086 0.000 0.997 452 V HN 0.994 nan 8.190 nan 0.000 0.436 453 G N 4.402 113.166 108.800 -0.061 0.000 2.481 453 G HA2 0.634 4.593 3.960 -0.001 0.000 0.315 453 G HA3 0.634 4.593 3.960 -0.001 0.000 0.315 453 G C -1.757 173.091 174.900 -0.087 0.000 1.231 453 G CA -0.708 44.268 45.100 -0.208 0.000 0.968 453 G HN 0.840 nan 8.290 nan 0.000 0.482 454 L N 2.070 123.235 121.223 -0.096 0.000 2.298 454 L HA 0.763 5.103 4.340 -0.001 0.000 0.284 454 L C 0.708 177.597 176.870 0.032 0.000 1.013 454 L CA -0.654 54.226 54.840 0.067 0.000 0.824 454 L CB 0.989 43.200 42.059 0.254 0.000 1.221 454 L HN 0.763 nan 8.230 nan 0.000 0.418 455 A N 4.782 127.625 122.820 0.038 0.000 2.540 455 A HA 0.155 4.474 4.320 -0.001 0.000 0.239 455 A C 1.088 178.712 177.584 0.067 0.000 1.061 455 A CA 0.193 52.258 52.037 0.047 0.000 0.758 455 A CB 0.077 19.115 19.000 0.062 0.000 0.991 455 A HN 0.921 nan 8.150 nan 0.000 0.502 456 K N 0.953 121.394 120.400 0.068 0.000 2.097 456 K HA -0.086 4.233 4.320 -0.001 0.000 0.206 456 K C 0.709 177.358 176.600 0.082 0.000 1.049 456 K CA 1.354 57.693 56.287 0.086 0.000 0.933 456 K CB -0.015 32.534 32.500 0.082 0.000 0.717 456 K HN 0.553 nan 8.250 nan 0.000 0.442 457 K N 0.478 120.918 120.400 0.068 0.000 2.374 457 K HA 0.185 4.504 4.320 -0.001 0.000 0.202 457 K C -0.069 176.566 176.600 0.057 0.000 1.040 457 K CA 0.307 56.629 56.287 0.059 0.000 1.085 457 K CB 1.017 33.545 32.500 0.047 0.000 0.873 457 K HN 0.097 nan 8.250 nan 0.000 0.539 458 E N 0.640 120.880 120.200 0.067 0.000 2.336 458 E HA 0.218 4.567 4.350 -0.001 0.000 0.267 458 E C -0.723 175.928 176.600 0.085 0.000 0.906 458 E CA -0.472 55.972 56.400 0.074 0.000 0.781 458 E CB 1.507 31.261 29.700 0.088 0.000 1.261 458 E HN -0.019 nan 8.360 nan 0.000 0.436 459 E N 0.848 121.104 120.200 0.093 0.000 2.346 459 E HA 0.169 4.518 4.350 -0.001 0.000 0.317 459 E C -0.871 175.791 176.600 0.104 0.000 1.404 459 E CA 0.219 56.677 56.400 0.096 0.000 1.534 459 E CB 0.173 29.937 29.700 0.106 0.000 1.309 459 E HN 0.167 nan 8.360 nan 0.000 0.499 460 T N 0.007 114.614 114.554 0.088 0.000 2.971 460 T HA 0.312 4.661 4.350 -0.001 0.000 0.304 460 T C -0.499 174.201 174.700 0.000 0.000 1.038 460 T CA -0.600 61.536 62.100 0.061 0.000 1.007 460 T CB 1.754 70.709 68.868 0.146 0.000 1.055 460 T HN -0.091 nan 8.240 nan 0.000 0.451 461 V N 3.215 123.095 119.914 -0.056 0.000 2.547 461 V HA 0.607 4.726 4.120 -0.001 0.000 0.299 461 V C -0.221 175.844 176.094 -0.048 0.000 1.040 461 V CA -0.685 61.589 62.300 -0.042 0.000 0.913 461 V CB 1.914 33.696 31.823 -0.068 0.000 0.992 461 V HN 0.698 nan 8.190 nan 0.000 0.449 462 V N 5.033 124.942 119.914 -0.008 0.000 2.448 462 V HA 0.599 4.718 4.120 -0.001 0.000 0.295 462 V C -0.860 175.309 176.094 0.125 0.000 1.025 462 V CA -0.450 61.856 62.300 0.009 0.000 0.859 462 V CB 1.417 33.224 31.823 -0.027 0.000 0.988 462 V HN 0.701 nan 8.190 nan 0.000 0.431 463 F N 2.764 122.661 119.950 -0.089 0.000 2.615 463 F HA 0.455 4.981 4.527 -0.001 0.000 0.312 463 F C 0.216 175.973 175.800 -0.070 0.000 1.119 463 F CA -0.877 57.079 58.000 -0.074 0.000 0.979 463 F CB 1.735 40.695 39.000 -0.066 0.000 1.266 463 F HN 0.736 nan 8.300 nan 0.000 0.444 464 E N 3.535 123.356 120.200 -0.632 0.000 2.252 464 E HA -0.347 4.002 4.350 -0.001 0.000 0.218 464 E C 0.084 176.546 176.600 -0.230 0.000 1.253 464 E CA 0.888 56.985 56.400 -0.505 0.000 0.705 464 E CB -1.097 28.241 29.700 -0.604 0.000 1.172 464 E HN 0.739 nan 8.360 nan 0.000 0.369 465 N N -0.377 118.217 118.700 -0.177 0.000 2.686 465 N HA -0.268 4.471 4.740 -0.001 0.000 0.249 465 N C -0.451 175.008 175.510 -0.086 0.000 1.082 465 N CA 2.147 55.127 53.050 -0.118 0.000 0.725 465 N CB -0.394 38.026 38.487 -0.112 0.000 1.009 465 N HN 0.670 nan 8.380 nan 0.000 0.545 466 R N -1.150 119.305 120.500 -0.075 0.000 2.807 466 R HA 0.587 4.926 4.340 -0.001 0.000 0.276 466 R C -0.913 175.338 176.300 -0.082 0.000 0.979 466 R CA -0.956 55.106 56.100 -0.063 0.000 0.928 466 R CB 1.236 31.506 30.300 -0.050 0.000 1.191 466 R HN 0.084 nan 8.270 nan 0.000 0.471 467 E N 2.104 122.222 120.200 -0.137 0.000 2.259 467 E HA 0.274 4.623 4.350 -0.001 0.000 0.281 467 E C -0.585 175.771 176.600 -0.407 0.000 1.027 467 E CA -0.456 55.770 56.400 -0.289 0.000 0.838 467 E CB 1.533 31.008 29.700 -0.374 0.000 1.066 467 E HN 0.397 nan 8.360 nan 0.000 0.401 468 I N 4.208 124.562 120.570 -0.360 0.000 2.371 468 I HA 0.140 4.309 4.170 -0.001 0.000 0.282 468 I C -0.432 175.506 176.117 -0.299 0.000 1.031 468 I CA -0.679 60.456 61.300 -0.276 0.000 1.180 468 I CB 0.467 38.377 38.000 -0.150 0.000 1.336 468 I HN 0.377 nan 8.210 nan 0.000 0.467 469 H N 7.333 126.386 119.070 -0.028 0.000 2.782 469 H HA 0.434 4.989 4.556 -0.001 0.000 0.285 469 H C -0.230 175.076 175.328 -0.036 0.000 1.093 469 H CA -0.197 55.839 56.048 -0.021 0.000 1.410 469 H CB 1.032 30.791 29.762 -0.004 0.000 1.439 469 H HN 0.415 nan 8.280 nan 0.000 0.469 470 L N 4.987 126.235 121.223 0.042 0.000 2.352 470 L HA 0.365 4.704 4.340 -0.001 0.000 0.269 470 L C -1.812 175.092 176.870 0.057 0.000 1.034 470 L CA -2.120 52.705 54.840 -0.026 0.000 0.806 470 L CB 1.192 43.151 42.059 -0.167 0.000 1.244 470 L HN 0.370 nan 8.230 nan 0.000 0.447 471 P HA 0.004 nan 4.420 nan 0.000 0.269 471 P C 0.291 177.644 177.300 0.088 0.000 1.209 471 P CA -0.125 63.036 63.100 0.103 0.000 0.776 471 P CB 0.255 32.001 31.700 0.077 0.000 0.876 472 H N 1.968 121.074 119.070 0.060 0.000 2.456 472 H HA -0.134 4.421 4.556 -0.001 0.000 0.296 472 H C 0.259 175.621 175.328 0.057 0.000 1.079 472 H CA 1.665 57.744 56.048 0.052 0.000 1.322 472 H CB -0.485 29.299 29.762 0.036 0.000 1.388 472 H HN 0.372 nan 8.280 nan 0.000 0.538 473 D N -0.106 119.930 120.400 -0.606 0.000 2.358 473 D HA -0.052 4.587 4.640 -0.001 0.000 0.224 473 D C 0.465 176.676 176.300 -0.150 0.000 1.123 473 D CA -0.487 53.283 54.000 -0.383 0.000 0.833 473 D CB -1.065 39.417 40.800 -0.529 0.000 0.946 473 D HN 0.390 nan 8.370 nan 0.000 0.505 474 H N 2.064 121.051 119.070 -0.139 0.000 2.848 474 H HA 0.041 4.597 4.556 -0.001 0.000 0.341 474 H C -1.289 173.993 175.328 -0.076 0.000 1.060 474 H CA -0.944 55.051 56.048 -0.088 0.000 1.444 474 H CB 1.666 31.394 29.762 -0.057 0.000 1.446 474 H HN -0.090 nan 8.280 nan 0.000 0.583 475 P HA -0.162 nan 4.420 nan 0.000 0.218 475 P C 1.575 178.891 177.300 0.027 0.000 1.148 475 P CA 0.714 63.754 63.100 -0.101 0.000 0.822 475 P CB 0.363 31.956 31.700 -0.179 0.000 0.784 476 V N 0.216 120.271 119.914 0.236 0.000 2.427 476 V HA -0.195 3.924 4.120 -0.001 0.000 0.248 476 V C 2.808 178.923 176.094 0.035 0.000 1.051 476 V CA 1.318 63.685 62.300 0.111 0.000 1.048 476 V CB -1.157 30.729 31.823 0.105 0.000 0.666 476 V HN 0.013 nan 8.190 nan 0.000 0.456 477 L N -0.484 120.781 121.223 0.070 0.000 2.012 477 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 477 L C 2.845 179.713 176.870 -0.003 0.000 1.073 477 L CA 1.844 56.702 54.840 0.030 0.000 0.748 477 L CB -0.693 41.397 42.059 0.052 0.000 0.891 477 L HN 0.251 nan 8.230 nan 0.000 0.431 478 R N -0.288 120.207 120.500 -0.009 0.000 2.083 478 R HA -0.207 4.133 4.340 -0.001 0.000 0.237 478 R C 2.252 178.500 176.300 -0.088 0.000 1.137 478 R CA 1.512 57.588 56.100 -0.041 0.000 0.951 478 R CB -0.676 29.598 30.300 -0.044 0.000 0.851 478 R HN 0.212 nan 8.270 nan 0.000 0.434 479 L N 1.300 122.459 121.223 -0.106 0.000 2.012 479 L HA -0.157 4.183 4.340 -0.001 0.000 0.210 479 L C 2.021 178.742 176.870 -0.248 0.000 1.073 479 L CA 1.689 56.420 54.840 -0.181 0.000 0.748 479 L CB -0.348 41.607 42.059 -0.174 0.000 0.891 479 L HN 0.124 nan 8.230 nan 0.000 0.431 480 L N -1.862 119.250 121.223 -0.184 0.000 2.156 480 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 480 L C 2.391 179.103 176.870 -0.263 0.000 1.095 480 L CA 0.515 55.214 54.840 -0.234 0.000 0.770 480 L CB -0.570 41.493 42.059 0.006 0.000 0.914 480 L HN 0.110 nan 8.230 nan 0.000 0.439 481 V N -0.307 119.522 119.914 -0.142 0.000 2.427 481 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 481 V C 2.465 178.455 176.094 -0.173 0.000 1.051 481 V CA 1.565 63.795 62.300 -0.117 0.000 1.048 481 V CB -0.438 31.356 31.823 -0.048 0.000 0.666 481 V HN 0.503 nan 8.190 nan 0.000 0.456 482 Q N -0.440 119.243 119.800 -0.195 0.000 2.050 482 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 482 Q C 2.275 178.135 176.000 -0.235 0.000 0.980 482 Q CA 1.903 57.596 55.803 -0.183 0.000 0.840 482 Q CB -0.253 28.363 28.738 -0.204 0.000 0.898 482 Q HN 0.580 nan 8.270 nan 0.000 0.424 483 I N 0.279 120.568 120.570 -0.468 0.000 2.179 483 I HA -0.304 3.865 4.170 -0.001 0.000 0.242 483 I C 2.662 178.510 176.117 -0.449 0.000 1.088 483 I CA 1.202 62.150 61.300 -0.588 0.000 1.357 483 I CB -0.332 37.047 38.000 -1.036 0.000 1.051 483 I HN 0.161 nan 8.210 nan 0.000 0.409 484 R N 0.993 121.165 120.500 -0.547 0.000 2.091 484 R HA -0.208 4.131 4.340 -0.001 0.000 0.238 484 R C 1.843 177.918 176.300 -0.375 0.000 1.136 484 R CA 2.030 57.933 56.100 -0.329 0.000 0.959 484 R CB -0.154 30.033 30.300 -0.188 0.000 0.856 484 R HN 0.303 nan 8.270 nan 0.000 0.437 485 D N -0.033 120.226 120.400 -0.235 0.000 2.144 485 D HA -0.161 4.479 4.640 -0.001 0.000 0.200 485 D C 1.718 178.039 176.300 0.034 0.000 0.978 485 D CA 1.140 55.080 54.000 -0.101 0.000 0.833 485 D CB -0.114 40.670 40.800 -0.027 0.000 0.961 485 D HN 0.296 nan 8.370 nan 0.000 0.470 486 E N 0.253 120.492 120.200 0.065 0.000 2.106 486 E HA -0.137 4.213 4.350 -0.001 0.000 0.192 486 E C 1.967 178.662 176.600 0.157 0.000 0.984 486 E CA 1.870 58.357 56.400 0.144 0.000 0.806 486 E CB -0.371 29.468 29.700 0.230 0.000 0.750 486 E HN 0.312 nan 8.360 nan 0.000 0.458 487 T N -2.152 112.478 114.554 0.126 0.000 2.759 487 T HA -0.219 4.130 4.350 -0.001 0.000 0.269 487 T C 1.741 176.636 174.700 0.325 0.000 1.042 487 T CA 1.786 64.014 62.100 0.214 0.000 1.140 487 T CB -0.732 68.284 68.868 0.247 0.000 0.864 487 T HN 0.387 nan 8.240 nan 0.000 0.455 488 H N 0.473 119.630 119.070 0.144 0.000 2.363 488 H HA 0.112 4.667 4.556 -0.001 0.000 0.301 488 H C 2.806 178.212 175.328 0.131 0.000 1.074 488 H CA 1.097 57.218 56.048 0.121 0.000 1.354 488 H CB 0.024 29.850 29.762 0.106 0.000 1.397 488 H HN 0.301 nan 8.280 nan 0.000 0.516 489 R N 0.583 121.253 120.500 0.284 0.000 2.083 489 R HA -0.182 4.158 4.340 -0.001 0.000 0.237 489 R C 2.123 178.598 176.300 0.290 0.000 1.137 489 R CA 1.562 57.805 56.100 0.239 0.000 0.951 489 R CB -0.341 30.085 30.300 0.211 0.000 0.851 489 R HN 0.213 nan 8.270 nan 0.000 0.434 490 F N 1.244 121.287 119.950 0.154 0.000 2.146 490 F HA -0.004 4.523 4.527 -0.001 0.000 0.298 490 F C 2.092 177.970 175.800 0.129 0.000 1.096 490 F CA 1.075 59.170 58.000 0.158 0.000 1.275 490 F CB -0.803 38.279 39.000 0.136 0.000 1.008 490 F HN 0.139 nan 8.300 nan 0.000 0.480 491 A N 0.292 123.094 122.820 -0.030 0.000 1.908 491 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 491 A C 2.319 179.872 177.584 -0.051 0.000 1.181 491 A CA 2.572 54.525 52.037 -0.141 0.000 0.627 491 A CB -1.676 17.313 19.000 -0.019 0.000 0.818 491 A HN 0.470 nan 8.150 nan 0.000 0.445 492 V N -1.142 118.815 119.914 0.072 0.000 2.759 492 V HA -0.138 3.981 4.120 -0.001 0.000 0.256 492 V C 2.243 178.418 176.094 0.134 0.000 1.080 492 V CA 2.238 64.631 62.300 0.155 0.000 1.101 492 V CB -1.329 30.580 31.823 0.143 0.000 0.698 492 V HN 0.713 nan 8.190 nan 0.000 0.477 493 S N -0.996 114.751 115.700 0.078 0.000 2.555 493 S HA -0.158 4.312 4.470 -0.001 0.000 0.230 493 S C 1.807 176.403 174.600 -0.007 0.000 0.978 493 S CA 0.996 59.240 58.200 0.073 0.000 0.934 493 S CB -1.008 62.289 63.200 0.161 0.000 0.766 493 S HN 0.733 nan 8.310 nan 0.000 0.533 494 Y N 3.116 123.249 120.300 -0.278 0.000 2.274 494 Y HA -0.062 4.487 4.550 -0.001 0.000 0.290 494 Y C 1.025 176.721 175.900 -0.340 0.000 1.145 494 Y CA 0.935 58.806 58.100 -0.381 0.000 1.203 494 Y CB -0.453 37.659 38.460 -0.580 0.000 0.984 494 Y HN 0.393 nan 8.280 nan 0.000 0.533 495 H N 1.801 120.814 119.070 -0.094 0.000 3.118 495 H HA 0.151 4.706 4.556 -0.001 0.000 0.266 495 H C 1.587 176.830 175.328 -0.142 0.000 1.465 495 H CA 0.108 56.064 56.048 -0.154 0.000 1.460 495 H CB 0.167 29.905 29.762 -0.040 0.000 1.661 495 H HN 0.443 nan 8.280 nan 0.000 0.516 496 R N 2.954 123.360 120.500 -0.156 0.000 2.092 496 R HA -0.098 4.241 4.340 -0.001 0.000 0.231 496 R C 1.266 177.543 176.300 -0.038 0.000 1.119 496 R CA 0.924 56.965 56.100 -0.098 0.000 0.970 496 R CB 0.220 30.433 30.300 -0.145 0.000 0.864 496 R HN 0.318 nan 8.270 nan 0.000 0.440 497 K N 0.448 120.828 120.400 -0.034 0.000 2.020 497 K HA -0.220 4.099 4.320 -0.001 0.000 0.212 497 K C 2.359 178.962 176.600 0.004 0.000 1.050 497 K CA 1.942 58.221 56.287 -0.013 0.000 0.929 497 K CB -0.358 32.133 32.500 -0.014 0.000 0.714 497 K HN 0.201 nan 8.250 nan 0.000 0.443 498 R N 1.680 122.189 120.500 0.015 0.000 2.075 498 R HA -0.117 4.223 4.340 -0.001 0.000 0.232 498 R C 2.300 178.616 176.300 0.027 0.000 1.126 498 R CA 1.370 57.480 56.100 0.018 0.000 0.963 498 R CB -0.232 30.076 30.300 0.013 0.000 0.858 498 R HN 0.112 nan 8.270 nan 0.000 0.435 499 R N 0.334 120.856 120.500 0.037 0.000 2.096 499 R HA -0.150 4.189 4.340 -0.001 0.000 0.240 499 R C 1.884 178.199 176.300 0.025 0.000 1.139 499 R CA 1.953 58.075 56.100 0.036 0.000 0.952 499 R CB -0.095 30.225 30.300 0.033 0.000 0.854 499 R HN 0.245 nan 8.270 nan 0.000 0.436 500 E N 0.665 120.875 120.200 0.016 0.000 2.150 500 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 500 E C 1.785 178.399 176.600 0.024 0.000 0.985 500 E CA 1.039 57.449 56.400 0.016 0.000 0.814 500 E CB -0.040 29.667 29.700 0.011 0.000 0.752 500 E HN 0.385 nan 8.360 nan 0.000 0.466 501 K N 0.556 120.971 120.400 0.025 0.000 2.442 501 K HA -0.114 4.205 4.320 -0.001 0.000 0.198 501 K C 1.770 178.387 176.600 0.027 0.000 1.044 501 K CA 0.787 57.091 56.287 0.030 0.000 0.948 501 K CB 0.083 32.598 32.500 0.025 0.000 0.762 501 K HN 0.205 nan 8.250 nan 0.000 0.472 502 E N -0.240 119.975 120.200 0.025 0.000 2.127 502 E HA -0.003 4.347 4.350 -0.001 0.000 0.191 502 E C 1.930 178.544 176.600 0.022 0.000 0.964 502 E CA 0.385 56.799 56.400 0.024 0.000 0.832 502 E CB 0.238 29.954 29.700 0.027 0.000 0.790 502 E HN 0.054 nan 8.360 nan 0.000 0.465 503 S N 1.343 117.056 115.700 0.021 0.000 2.383 503 S HA -0.153 4.317 4.470 -0.001 0.000 0.229 503 S C 1.916 176.522 174.600 0.011 0.000 1.030 503 S CA 0.867 59.077 58.200 0.016 0.000 1.002 503 S CB -0.137 63.072 63.200 0.014 0.000 0.829 503 S HN 0.135 nan 8.310 nan 0.000 0.467 504 L N 2.125 123.357 121.223 0.016 0.000 2.007 504 L HA 0.098 4.437 4.340 -0.001 0.000 0.205 504 L C 2.323 179.202 176.870 0.015 0.000 1.073 504 L CA 1.732 56.580 54.840 0.013 0.000 0.744 504 L CB -0.670 41.406 42.059 0.029 0.000 0.898 504 L HN 0.132 nan 8.230 nan 0.000 0.435 505 R N -0.321 120.193 120.500 0.023 0.000 2.117 505 R HA -0.202 4.137 4.340 -0.001 0.000 0.243 505 R C 2.327 178.636 176.300 0.015 0.000 1.143 505 R CA 1.920 58.033 56.100 0.022 0.000 0.968 505 R CB -0.526 29.789 30.300 0.024 0.000 0.863 505 R HN 0.710 nan 8.270 nan 0.000 0.444 506 S N -0.456 115.253 115.700 0.014 0.000 2.382 506 S HA -0.086 4.383 4.470 -0.001 0.000 0.228 506 S C 1.988 176.591 174.600 0.005 0.000 1.027 506 S CA 1.355 59.561 58.200 0.011 0.000 0.991 506 S CB -0.320 62.887 63.200 0.013 0.000 0.823 506 S HN 0.193 nan 8.310 nan 0.000 0.469 507 V N 1.683 121.598 119.914 0.001 0.000 2.591 507 V HA 0.062 4.182 4.120 -0.001 0.000 0.249 507 V C 2.420 178.509 176.094 -0.007 0.000 1.053 507 V CA 1.322 63.618 62.300 -0.006 0.000 1.068 507 V CB -0.683 31.131 31.823 -0.014 0.000 0.689 507 V HN 0.472 nan 8.190 nan 0.000 0.462 508 L N -0.646 120.576 121.223 -0.003 0.000 2.291 508 L HA -0.013 4.326 4.340 -0.001 0.000 0.214 508 L C 1.116 177.988 176.870 0.002 0.000 1.120 508 L CA 0.439 55.278 54.840 -0.002 0.000 0.799 508 L CB -0.508 41.555 42.059 0.007 0.000 0.925 508 L HN 0.366 nan 8.230 nan 0.000 0.446 512 P HA 0.408 nan 4.420 nan 0.000 0.279 512 P C 0.957 178.257 177.300 0.001 0.000 1.239 512 P CA 1.082 64.182 63.100 -0.000 0.000 0.789 512 P CB 1.511 33.210 31.700 -0.001 0.000 0.933 513 G N 2.716 111.517 108.800 0.002 0.000 2.189 513 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.267 513 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.267 513 G C 0.187 175.089 174.900 0.003 0.000 0.975 513 G CA 0.115 45.216 45.100 0.002 0.000 0.644 513 G HN 0.623 nan 8.290 nan 0.000 0.537 514 I N 2.555 123.128 120.570 0.004 0.000 2.329 514 I HA 0.499 4.669 4.170 -0.001 0.000 0.295 514 I C 1.480 177.602 176.117 0.008 0.000 1.109 514 I CA 0.336 61.640 61.300 0.007 0.000 1.297 514 I CB -0.085 37.920 38.000 0.008 0.000 1.433 514 I HN 0.175 nan 8.210 nan 0.000 0.509 515 G N 7.835 116.639 108.800 0.007 0.000 2.467 515 G HA2 0.110 4.069 3.960 -0.001 0.000 0.243 515 G HA3 0.110 4.069 3.960 -0.001 0.000 0.243 515 G C -1.503 173.403 174.900 0.010 0.000 1.521 515 G CA -0.042 45.062 45.100 0.007 0.000 1.055 515 G HN 0.514 nan 8.290 nan 0.000 0.553 516 P HA 0.066 nan 4.420 nan 0.000 0.217 516 P C 2.006 179.314 177.300 0.013 0.000 1.154 516 P CA 0.595 63.701 63.100 0.011 0.000 0.841 516 P CB 0.212 31.917 31.700 0.009 0.000 0.790 517 I N 0.534 121.110 120.570 0.011 0.000 2.163 517 I HA -0.149 4.021 4.170 -0.001 0.000 0.240 517 I C 2.681 178.808 176.117 0.015 0.000 1.081 517 I CA 1.388 62.695 61.300 0.011 0.000 1.353 517 I CB -1.192 36.812 38.000 0.007 0.000 1.054 517 I HN -0.038 nan 8.210 nan 0.000 0.407 518 R N 0.868 121.377 120.500 0.015 0.000 2.083 518 R HA -0.221 4.118 4.340 -0.001 0.000 0.237 518 R C 2.315 178.636 176.300 0.035 0.000 1.137 518 R CA 1.631 57.743 56.100 0.020 0.000 0.951 518 R CB -0.445 29.865 30.300 0.016 0.000 0.851 518 R HN 0.323 nan 8.270 nan 0.000 0.434 519 K N 1.314 121.734 120.400 0.032 0.000 2.074 519 K HA -0.208 4.112 4.320 -0.001 0.000 0.209 519 K C 2.142 178.774 176.600 0.053 0.000 1.048 519 K CA 1.593 57.905 56.287 0.041 0.000 0.926 519 K CB -0.017 32.500 32.500 0.029 0.000 0.713 519 K HN -0.010 nan 8.250 nan 0.000 0.444 520 K N 0.702 121.127 120.400 0.041 0.000 2.148 520 K HA -0.135 4.184 4.320 -0.001 0.000 0.204 520 K C 1.813 178.444 176.600 0.052 0.000 1.050 520 K CA 1.262 57.574 56.287 0.042 0.000 0.942 520 K CB 0.117 32.634 32.500 0.027 0.000 0.724 520 K HN 0.095 nan 8.250 nan 0.000 0.446 521 K N 0.485 120.914 120.400 0.048 0.000 2.103 521 K HA -0.031 4.289 4.320 -0.001 0.000 0.204 521 K C 2.115 178.770 176.600 0.091 0.000 1.052 521 K CA 0.801 57.115 56.287 0.046 0.000 0.945 521 K CB 0.023 32.533 32.500 0.016 0.000 0.722 521 K HN 0.126 nan 8.250 nan 0.000 0.443 522 L N 0.693 121.996 121.223 0.133 0.000 2.083 522 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 522 L C 2.213 179.263 176.870 0.299 0.000 1.083 522 L CA 1.110 56.118 54.840 0.280 0.000 0.752 522 L CB -0.295 41.897 42.059 0.223 0.000 0.899 522 L HN 0.191 nan 8.230 nan 0.000 0.433 523 I N -0.818 119.852 120.570 0.168 0.000 2.233 523 I HA -0.213 3.956 4.170 -0.001 0.000 0.243 523 I C 2.560 178.742 176.117 0.107 0.000 1.093 523 I CA 0.926 62.304 61.300 0.131 0.000 1.380 523 I CB -0.267 37.779 38.000 0.078 0.000 1.067 523 I HN 0.192 nan 8.210 nan 0.000 0.413 524 E N -0.005 120.242 120.200 0.078 0.000 2.077 524 E HA -0.274 4.075 4.350 -0.001 0.000 0.193 524 E C 2.021 178.634 176.600 0.021 0.000 0.989 524 E CA 1.500 57.925 56.400 0.042 0.000 0.800 524 E CB -0.491 29.227 29.700 0.030 0.000 0.746 524 E HN 0.580 nan 8.360 nan 0.000 0.452 525 H N -0.850 118.169 119.070 -0.085 0.000 2.299 525 H HA -0.060 4.496 4.556 -0.001 0.000 0.302 525 H C 1.637 176.779 175.328 -0.310 0.000 1.078 525 H CA 1.756 57.651 56.048 -0.254 0.000 1.323 525 H CB -0.097 29.416 29.762 -0.416 0.000 1.381 525 H HN 0.040 nan 8.280 nan 0.000 0.498 526 F N -0.963 119.044 119.950 0.096 0.000 2.446 526 F HA 0.190 4.716 4.527 -0.001 0.000 0.292 526 F C 2.474 178.271 175.800 -0.006 0.000 1.096 526 F CA 0.955 58.975 58.000 0.034 0.000 1.438 526 F CB -0.181 38.872 39.000 0.090 0.000 1.107 526 F HN 0.458 nan 8.300 nan 0.000 0.546 527 G N -0.188 108.718 108.800 0.176 0.000 2.480 527 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.246 527 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.246 527 G C 0.590 175.541 174.900 0.084 0.000 1.073 527 G CA 0.821 45.975 45.100 0.090 0.000 0.643 527 G HN 0.748 nan 8.290 nan 0.000 0.525 528 S N -1.807 113.957 115.700 0.106 0.000 2.819 528 S HA 0.763 5.233 4.470 -0.001 0.000 0.299 528 S C 0.855 175.475 174.600 0.034 0.000 1.192 528 S CA -0.119 58.115 58.200 0.057 0.000 0.847 528 S CB 1.241 64.464 63.200 0.038 0.000 1.224 528 S HN 0.400 nan 8.310 nan 0.000 0.537 529 L N 0.741 121.965 121.223 0.002 0.000 2.168 529 L HA 0.259 4.598 4.340 -0.001 0.000 0.203 529 L C 2.817 179.668 176.870 -0.032 0.000 1.078 529 L CA 1.161 55.983 54.840 -0.031 0.000 0.780 529 L CB -0.512 41.532 42.059 -0.024 0.000 0.939 529 L HN 0.959 nan 8.230 nan 0.000 0.451 530 E N 0.612 120.807 120.200 -0.009 0.000 2.147 530 E HA -0.277 4.072 4.350 -0.001 0.000 0.199 530 E C 1.694 178.298 176.600 0.006 0.000 1.005 530 E CA 1.612 58.010 56.400 -0.003 0.000 0.810 530 E CB 0.152 29.855 29.700 0.005 0.000 0.736 530 E HN 0.445 nan 8.360 nan 0.000 0.460 531 N N 0.590 119.309 118.700 0.032 0.000 2.132 531 N HA -0.108 4.632 4.740 -0.001 0.000 0.187 531 N C 1.980 177.506 175.510 0.026 0.000 1.038 531 N CA 0.973 54.083 53.050 0.100 0.000 0.846 531 N CB -0.397 38.217 38.487 0.213 0.000 1.012 531 N HN 0.246 nan 8.380 nan 0.000 0.429 532 I N 1.093 121.532 120.570 -0.219 0.000 2.614 532 I HA -0.125 4.045 4.170 -0.001 0.000 0.258 532 I C 1.756 177.644 176.117 -0.381 0.000 1.189 532 I CA 0.846 61.692 61.300 -0.757 0.000 1.462 532 I CB 0.157 37.632 38.000 -0.876 0.000 1.092 532 I HN 0.059 nan 8.210 nan 0.000 0.442 533 R N -0.228 120.160 120.500 -0.186 0.000 2.240 533 R HA -0.010 4.329 4.340 -0.001 0.000 0.203 533 R C 2.126 178.386 176.300 -0.065 0.000 1.011 533 R CA 1.115 57.148 56.100 -0.113 0.000 1.007 533 R CB -0.088 30.168 30.300 -0.074 0.000 0.911 533 R HN 0.431 nan 8.270 nan 0.000 0.468 534 S N -0.235 115.441 115.700 -0.040 0.000 2.593 534 S HA 0.203 4.673 4.470 -0.001 0.000 0.217 534 S C 0.778 175.395 174.600 0.027 0.000 0.966 534 S CA -0.277 57.925 58.200 0.004 0.000 0.914 534 S CB 0.327 63.544 63.200 0.028 0.000 0.776 534 S HN 0.209 nan 8.310 nan 0.000 0.523 535 A N 2.010 124.834 122.820 0.007 0.000 2.271 535 A HA 0.709 5.029 4.320 -0.001 0.000 0.288 535 A C 0.553 178.163 177.584 0.043 0.000 1.094 535 A CA -0.284 51.799 52.037 0.077 0.000 0.828 535 A CB 0.596 19.648 19.000 0.087 0.000 1.091 535 A HN 0.663 nan 8.150 nan 0.000 0.493 536 S N 0.292 116.037 115.700 0.076 0.000 2.646 536 S HA 0.344 4.813 4.470 -0.001 0.000 0.276 536 S C 0.984 175.608 174.600 0.040 0.000 1.222 536 S CA -0.143 58.085 58.200 0.046 0.000 1.014 536 S CB 0.832 64.061 63.200 0.050 0.000 0.991 536 S HN 1.295 nan 8.310 nan 0.000 0.533 537 L N 0.948 122.183 121.223 0.020 0.000 2.051 537 L HA -0.122 4.217 4.340 -0.001 0.000 0.214 537 L C 2.145 179.032 176.870 0.029 0.000 1.076 537 L CA 2.123 56.973 54.840 0.016 0.000 0.758 537 L CB -1.176 40.887 42.059 0.008 0.000 0.890 537 L HN 0.840 nan 8.230 nan 0.000 0.433 538 E N -0.268 119.951 120.200 0.032 0.000 2.072 538 E HA -0.238 4.111 4.350 -0.001 0.000 0.191 538 E C 2.126 178.751 176.600 0.041 0.000 0.985 538 E CA 1.424 57.842 56.400 0.029 0.000 0.801 538 E CB -0.225 29.490 29.700 0.025 0.000 0.750 538 E HN 0.731 nan 8.360 nan 0.000 0.452 539 E N 0.528 120.772 120.200 0.073 0.000 2.051 539 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 539 E C 1.978 178.647 176.600 0.115 0.000 0.991 539 E CA 1.152 57.615 56.400 0.105 0.000 0.799 539 E CB -0.129 29.691 29.700 0.200 0.000 0.748 539 E HN 0.241 nan 8.360 nan 0.000 0.449 540 I N 1.284 121.953 120.570 0.165 0.000 2.208 540 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 540 I C 2.668 178.821 176.117 0.060 0.000 1.097 540 I CA 1.145 62.541 61.300 0.161 0.000 1.363 540 I CB -0.454 37.591 38.000 0.076 0.000 1.051 540 I HN 0.207 nan 8.210 nan 0.000 0.413 541 A N 0.969 123.807 122.820 0.031 0.000 1.902 541 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 541 A C 2.410 179.986 177.584 -0.012 0.000 1.181 541 A CA 1.539 53.581 52.037 0.008 0.000 0.623 541 A CB -0.572 18.432 19.000 0.007 0.000 0.818 541 A HN 0.333 nan 8.150 nan 0.000 0.443 542 R N -0.683 119.803 120.500 -0.024 0.000 2.081 542 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 542 R C 2.000 178.241 176.300 -0.098 0.000 1.131 542 R CA 1.387 57.456 56.100 -0.052 0.000 0.960 542 R CB -0.621 29.648 30.300 -0.052 0.000 0.856 542 R HN 0.388 nan 8.270 nan 0.000 0.436 543 V N 1.992 121.809 119.914 -0.160 0.000 2.332 543 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 543 V C 2.167 178.199 176.094 -0.103 0.000 1.055 543 V CA 2.209 64.366 62.300 -0.239 0.000 1.038 543 V CB -0.448 31.166 31.823 -0.347 0.000 0.651 543 V HN 0.461 nan 8.190 nan 0.000 0.450 544 I N -2.561 117.981 120.570 -0.046 0.000 4.057 544 I HA 0.536 4.706 4.170 -0.001 0.000 0.334 544 I C 1.326 177.433 176.117 -0.016 0.000 1.308 544 I CA 0.662 61.951 61.300 -0.018 0.000 1.125 544 I CB 0.083 38.087 38.000 0.006 0.000 1.034 544 I HN 0.333 nan 8.210 nan 0.000 0.401 545 G N 2.164 110.952 108.800 -0.021 0.000 2.272 545 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.280 545 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.280 545 G C 0.078 174.973 174.900 -0.008 0.000 1.067 545 G CA 0.493 45.585 45.100 -0.015 0.000 0.902 545 G HN 0.758 nan 8.290 nan 0.000 0.500 546 S N -1.436 114.261 115.700 -0.005 0.000 2.653 546 S HA 0.585 5.055 4.470 -0.001 0.000 0.268 546 S C 1.166 175.766 174.600 0.000 0.000 1.153 546 S CA 0.722 58.921 58.200 -0.002 0.000 1.036 546 S CB 0.920 64.119 63.200 -0.001 0.000 1.103 546 S HN 0.488 nan 8.310 nan 0.000 0.466 547 T N 3.705 118.260 114.554 0.000 0.000 2.821 547 T HA -0.067 4.282 4.350 -0.001 0.000 0.267 547 T C 1.613 176.313 174.700 0.001 0.000 1.046 547 T CA 1.355 63.456 62.100 0.001 0.000 1.139 547 T CB -0.165 68.704 68.868 0.001 0.000 0.871 547 T HN 0.659 nan 8.240 nan 0.000 0.454 548 E N 1.489 121.688 120.200 -0.000 0.000 2.051 548 E HA -0.042 4.307 4.350 -0.001 0.000 0.192 548 E C 2.237 178.836 176.600 -0.002 0.000 0.991 548 E CA 0.912 57.312 56.400 -0.001 0.000 0.799 548 E CB -0.646 29.053 29.700 -0.001 0.000 0.748 548 E HN 0.527 nan 8.360 nan 0.000 0.449 549 I N 1.285 121.855 120.570 -0.001 0.000 2.315 549 I HA -0.211 3.959 4.170 -0.001 0.000 0.248 549 I C 2.465 178.581 176.117 -0.002 0.000 1.117 549 I CA 0.961 62.261 61.300 -0.000 0.000 1.404 549 I CB -0.488 37.514 38.000 0.002 0.000 1.071 549 I HN -0.011 nan 8.210 nan 0.000 0.419 550 A N 1.388 124.208 122.820 0.001 0.000 1.908 550 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 550 A C 2.436 180.015 177.584 -0.009 0.000 1.181 550 A CA 1.603 53.640 52.037 -0.001 0.000 0.627 550 A CB -0.615 18.389 19.000 0.007 0.000 0.818 550 A HN 0.342 nan 8.150 nan 0.000 0.445 551 R N -1.043 119.453 120.500 -0.006 0.000 2.105 551 R HA -0.185 4.154 4.340 -0.001 0.000 0.239 551 R C 2.708 179.001 176.300 -0.012 0.000 1.135 551 R CA 1.748 57.843 56.100 -0.009 0.000 0.967 551 R CB -0.538 29.758 30.300 -0.006 0.000 0.861 551 R HN 0.600 nan 8.270 nan 0.000 0.442 552 R N 0.995 121.489 120.500 -0.010 0.000 2.070 552 R HA -0.087 4.253 4.340 -0.001 0.000 0.232 552 R C 2.361 178.652 176.300 -0.016 0.000 1.138 552 R CA 1.904 57.998 56.100 -0.011 0.000 0.936 552 R CB -1.683 28.613 30.300 -0.007 0.000 0.839 552 R HN 0.099 nan 8.270 nan 0.000 0.429 553 V N 0.932 120.834 119.914 -0.020 0.000 2.324 553 V HA -0.132 3.987 4.120 -0.001 0.000 0.250 553 V C 1.560 177.629 176.094 -0.043 0.000 1.060 553 V CA 1.030 63.311 62.300 -0.032 0.000 1.042 553 V CB -0.744 31.057 31.823 -0.037 0.000 0.650 553 V HN 0.420 nan 8.190 nan 0.000 0.450 554 L N 0.000 121.200 121.223 -0.038 0.000 2.949 554 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 554 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 554 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 554 L HN 0.000 nan 8.230 nan 0.000 0.502