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 2uzq_1_C DATA FIRST_RESID 374 DATA SEQUENCE GILELIGDYS KAFLLQTVDG KHQDLKYISP ETMVALLTGK FSNIVDKFVI DATA SEQUENCE VDCRYPYEYE GGHIKTAVNL PLERDAESFL LKSPIAPCSL DKRVILIFHC DATA SEQUENCE EFSSERGPRM CRFIRERDRA VNDYPSLYYP EMYILKGGYK EFFPQHPNFC DATA SEQUENCE EPQDYRPMNH EAFKDELKTF RL 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 374 G HA2 0.000 nan 3.960 nan 0.000 0.244 374 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 374 G C 0.000 174.960 174.900 0.100 0.000 0.946 374 G CA 0.000 45.142 45.100 0.070 0.000 0.502 375 I N 1.148 121.784 120.570 0.111 0.000 2.916 375 I HA 0.204 4.374 4.170 0.000 0.000 0.267 375 I C 2.185 178.430 176.117 0.213 0.000 1.263 375 I CA 0.763 62.172 61.300 0.183 0.000 1.471 375 I CB -0.326 37.784 38.000 0.183 0.000 1.089 375 I HN 0.229 nan 8.210 nan 0.000 0.468 376 L N 0.916 122.234 121.223 0.159 0.000 2.131 376 L HA -0.133 4.207 4.340 0.000 0.000 0.210 376 L C 1.871 178.858 176.870 0.196 0.000 1.092 376 L CA 1.345 56.277 54.840 0.154 0.000 0.759 376 L CB -0.568 41.553 42.059 0.103 0.000 0.903 376 L HN 0.264 nan 8.230 nan 0.000 0.435 377 E N -0.400 119.917 120.200 0.195 0.000 2.437 377 E HA 0.215 4.565 4.350 0.000 0.000 0.189 377 E C -0.153 176.629 176.600 0.304 0.000 1.054 377 E CA -0.020 56.537 56.400 0.261 0.000 0.874 377 E CB 0.261 30.066 29.700 0.176 0.000 1.011 377 E HN 0.320 nan 8.360 nan 0.000 0.474 378 L N 1.250 122.597 121.223 0.207 0.000 2.334 378 L HA 0.472 4.812 4.340 0.000 0.000 0.275 378 L C 0.591 177.312 176.870 -0.249 0.000 1.036 378 L CA -1.193 53.651 54.840 0.008 0.000 0.807 378 L CB 1.100 43.222 42.059 0.104 0.000 1.231 378 L HN 0.062 nan 8.230 nan 0.000 0.438 379 I N -1.229 118.958 120.570 -0.637 0.000 3.211 379 I HA 0.298 4.468 4.170 0.000 0.000 0.297 379 I C 1.565 177.293 176.117 -0.648 0.000 1.095 379 I CA -0.128 60.636 61.300 -0.893 0.000 1.239 379 I CB 0.354 37.821 38.000 -0.889 0.000 1.455 379 I HN 0.695 nan 8.210 nan 0.000 0.630 380 G N 1.837 110.328 108.800 -0.515 0.000 2.597 380 G HA2 -0.368 3.592 3.960 0.000 0.000 0.222 380 G HA3 -0.368 3.592 3.960 0.000 0.000 0.222 380 G C 0.851 175.318 174.900 -0.722 0.000 1.135 380 G CA 1.549 46.345 45.100 -0.507 0.000 0.759 380 G HN 0.981 nan 8.290 nan 0.000 0.595 381 D N -2.209 117.858 120.400 -0.554 0.000 2.349 381 D HA 0.117 4.757 4.640 0.000 0.000 0.214 381 D C 0.494 176.628 176.300 -0.277 0.000 1.063 381 D CA -0.700 53.054 54.000 -0.411 0.000 0.847 381 D CB -0.403 40.244 40.800 -0.255 0.000 0.933 381 D HN 0.463 nan 8.370 nan 0.000 0.513 382 Y N -0.250 119.949 120.300 -0.168 0.000 4.604 382 Y HA -0.327 4.223 4.550 -0.000 0.000 0.230 382 Y C 1.918 177.752 175.900 -0.110 0.000 1.066 382 Y CA 0.534 58.559 58.100 -0.124 0.000 1.990 382 Y CB -2.767 35.632 38.460 -0.101 0.000 1.619 382 Y HN 0.284 nan 8.280 nan 0.000 0.649 383 S N -0.359 115.297 115.700 -0.073 0.000 2.414 383 S HA 0.081 4.551 4.470 0.000 0.000 0.227 383 S C 0.717 175.285 174.600 -0.054 0.000 1.022 383 S CA 1.006 59.172 58.200 -0.057 0.000 0.958 383 S CB 0.391 63.540 63.200 -0.085 0.000 0.797 383 S HN 0.617 nan 8.310 nan 0.000 0.493 384 K N -0.909 119.435 120.400 -0.094 0.000 2.614 384 K HA 0.709 5.029 4.320 0.000 0.000 0.293 384 K C -1.088 175.441 176.600 -0.117 0.000 1.045 384 K CA -0.760 55.481 56.287 -0.076 0.000 0.880 384 K CB 0.795 33.255 32.500 -0.066 0.000 1.552 384 K HN 0.062 nan 8.250 nan 0.000 0.404 385 A N 0.630 123.418 122.820 -0.054 0.000 2.296 385 A HA 0.573 4.893 4.320 0.000 0.000 0.264 385 A C -0.747 176.805 177.584 -0.055 0.000 1.097 385 A CA -0.491 51.538 52.037 -0.013 0.000 0.811 385 A CB -0.267 18.776 19.000 0.072 0.000 1.072 385 A HN 0.437 nan 8.150 nan 0.000 0.495 386 F N 0.289 120.254 119.950 0.024 0.000 2.484 386 F HA 0.159 4.686 4.527 0.000 0.000 0.360 386 F C 1.334 177.187 175.800 0.087 0.000 1.101 386 F CA 0.137 58.172 58.000 0.059 0.000 1.251 386 F CB 0.867 39.916 39.000 0.082 0.000 1.132 386 F HN 0.538 nan 8.300 nan 0.000 0.570 387 L N 4.155 125.525 121.223 0.245 0.000 2.072 387 L HA 0.060 4.400 4.340 0.000 0.000 0.205 387 L C 0.408 177.290 176.870 0.019 0.000 1.079 387 L CA 1.601 56.500 54.840 0.099 0.000 0.752 387 L CB -0.307 41.760 42.059 0.012 0.000 0.906 387 L HN 0.364 nan 8.230 nan 0.000 0.436 388 L N 0.542 121.758 121.223 -0.012 0.000 2.395 388 L HA 0.208 4.548 4.340 0.000 0.000 0.269 388 L C 0.429 177.272 176.870 -0.045 0.000 1.133 388 L CA -0.349 54.346 54.840 -0.240 0.000 0.812 388 L CB 0.436 42.088 42.059 -0.679 0.000 1.125 388 L HN 0.170 nan 8.230 nan 0.000 0.452 389 Q N 1.219 120.993 119.800 -0.044 0.000 2.364 389 Q HA 0.193 4.533 4.340 0.000 0.000 0.267 389 Q C -0.074 175.924 176.000 -0.004 0.000 0.999 389 Q CA 0.063 55.875 55.803 0.015 0.000 0.886 389 Q CB 1.218 29.973 28.738 0.029 0.000 1.243 389 Q HN 0.737 nan 8.270 nan 0.000 0.415 390 T N -1.985 112.589 114.554 0.033 0.000 2.926 390 T HA 0.762 5.112 4.350 0.000 0.000 0.289 390 T C -0.188 174.537 174.700 0.042 0.000 1.054 390 T CA -0.847 61.282 62.100 0.049 0.000 1.015 390 T CB 1.394 70.300 68.868 0.064 0.000 1.167 390 T HN 0.448 nan 8.240 nan 0.000 0.526 391 V N -2.056 117.895 119.914 0.061 0.000 3.102 391 V HA 0.657 4.778 4.120 0.000 0.000 0.312 391 V C -1.169 174.917 176.094 -0.013 0.000 1.135 391 V CA -1.291 61.022 62.300 0.022 0.000 1.022 391 V CB 1.635 33.468 31.823 0.017 0.000 1.056 391 V HN 0.858 nan 8.190 nan 0.000 0.436 392 D N 1.630 121.987 120.400 -0.071 0.000 2.425 392 D HA 0.559 5.199 4.640 0.000 0.000 0.247 392 D C 0.334 176.420 176.300 -0.356 0.000 1.147 392 D CA 1.242 55.155 54.000 -0.146 0.000 0.879 392 D CB 1.316 42.049 40.800 -0.111 0.000 1.179 392 D HN 1.126 nan 8.370 nan 0.000 0.456 393 G N 0.761 109.199 108.800 -0.603 0.000 2.658 393 G HA2 0.259 4.219 3.960 0.000 0.000 0.292 393 G HA3 0.259 4.219 3.960 0.000 0.000 0.292 393 G C 0.672 175.148 174.900 -0.706 0.000 1.320 393 G CA -0.628 43.656 45.100 -1.359 0.000 0.933 393 G HN 0.348 nan 8.290 nan 0.000 0.476 394 K N -0.646 119.405 120.400 -0.582 0.000 1.991 394 K HA -0.104 4.216 4.320 0.000 0.000 0.212 394 K C 0.255 176.720 176.600 -0.224 0.000 1.049 394 K CA 0.868 56.944 56.287 -0.352 0.000 0.932 394 K CB -0.272 31.961 32.500 -0.444 0.000 0.717 394 K HN 0.523 nan 8.250 nan 0.000 0.441 395 H N 1.789 120.977 119.070 0.196 0.000 2.944 395 H HA 0.012 4.568 4.556 0.000 0.000 0.278 395 H C 0.936 176.381 175.328 0.194 0.000 1.083 395 H CA -0.062 56.101 56.048 0.192 0.000 1.479 395 H CB 1.506 31.388 29.762 0.199 0.000 1.486 395 H HN 0.324 nan 8.280 nan 0.000 0.493 396 Q N 1.952 121.871 119.800 0.199 0.000 2.226 396 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 396 Q C 1.188 177.263 176.000 0.125 0.000 0.975 396 Q CA 1.048 56.929 55.803 0.131 0.000 0.866 396 Q CB 0.043 28.831 28.738 0.083 0.000 0.915 396 Q HN 0.753 nan 8.270 nan 0.000 0.440 397 D N -0.906 119.572 120.400 0.130 0.000 2.349 397 D HA -0.030 4.610 4.640 0.000 0.000 0.224 397 D C 0.509 176.840 176.300 0.053 0.000 1.029 397 D CA 0.123 54.172 54.000 0.082 0.000 0.879 397 D CB 0.163 40.999 40.800 0.060 0.000 0.906 397 D HN 0.170 nan 8.370 nan 0.000 0.528 398 L N -0.139 121.135 121.223 0.085 0.000 2.319 398 L HA 0.420 4.760 4.340 0.000 0.000 0.267 398 L C 0.233 177.084 176.870 -0.031 0.000 1.011 398 L CA -1.175 53.650 54.840 -0.025 0.000 0.818 398 L CB 1.884 43.881 42.059 -0.102 0.000 1.316 398 L HN -0.345 nan 8.230 nan 0.000 0.432 399 K N 1.310 121.582 120.400 -0.214 0.000 2.185 399 K HA 0.479 4.799 4.320 0.000 0.000 0.269 399 K C -1.300 175.287 176.600 -0.022 0.000 0.987 399 K CA -0.428 55.745 56.287 -0.189 0.000 0.865 399 K CB 1.538 33.624 32.500 -0.690 0.000 1.090 399 K HN 0.257 nan 8.250 nan 0.000 0.450 400 Y N 2.026 122.354 120.300 0.048 0.000 2.446 400 Y HA 0.499 5.049 4.550 0.000 0.000 0.338 400 Y C 0.682 176.620 175.900 0.063 0.000 1.055 400 Y CA -1.074 57.077 58.100 0.086 0.000 1.101 400 Y CB 1.352 39.841 38.460 0.048 0.000 1.221 400 Y HN 0.417 nan 8.280 nan 0.000 0.460 401 I N -0.739 119.933 120.570 0.170 0.000 2.846 401 I HA 0.812 4.982 4.170 0.000 0.000 0.307 401 I C -0.280 175.867 176.117 0.050 0.000 1.053 401 I CA -1.056 60.256 61.300 0.021 0.000 1.050 401 I CB 2.262 40.155 38.000 -0.177 0.000 1.239 401 I HN 0.540 nan 8.210 nan 0.000 0.439 402 S N 2.330 118.043 115.700 0.021 0.000 2.669 402 S HA 0.509 4.979 4.470 0.000 0.000 0.270 402 S C -2.029 172.606 174.600 0.057 0.000 1.225 402 S CA -1.094 57.133 58.200 0.046 0.000 0.991 402 S CB 1.183 64.403 63.200 0.033 0.000 0.987 402 S HN 0.576 nan 8.310 nan 0.000 0.552 403 P HA -0.105 nan 4.420 nan 0.000 0.216 403 P C 1.457 178.837 177.300 0.132 0.000 1.150 403 P CA 1.245 64.502 63.100 0.261 0.000 0.837 403 P CB 0.038 31.893 31.700 0.259 0.000 0.786 404 E N -0.866 119.382 120.200 0.079 0.000 2.085 404 E HA -0.171 4.179 4.350 0.000 0.000 0.194 404 E C 1.491 178.053 176.600 -0.062 0.000 0.994 404 E CA 1.720 58.120 56.400 0.000 0.000 0.801 404 E CB -0.437 29.279 29.700 0.026 0.000 0.743 404 E HN 0.113 nan 8.360 nan 0.000 0.453 405 T N 0.759 115.292 114.554 -0.035 0.000 2.867 405 T HA -0.166 4.185 4.350 0.000 0.000 0.268 405 T C 1.640 176.277 174.700 -0.105 0.000 1.057 405 T CA 1.375 63.449 62.100 -0.044 0.000 1.136 405 T CB -0.196 68.620 68.868 -0.087 0.000 0.874 405 T HN 0.185 nan 8.240 nan 0.000 0.466 406 M N 1.040 120.562 119.600 -0.130 0.000 2.159 406 M HA -0.015 4.465 4.480 0.000 0.000 0.263 406 M C 2.001 178.147 176.300 -0.256 0.000 1.063 406 M CA 1.304 56.480 55.300 -0.207 0.000 1.110 406 M CB -0.502 31.986 32.600 -0.187 0.000 1.374 406 M HN 0.037 nan 8.290 nan 0.000 0.411 407 V N 0.228 119.965 119.914 -0.295 0.000 2.379 407 V HA -0.175 3.945 4.120 0.000 0.000 0.245 407 V C 2.549 178.424 176.094 -0.364 0.000 1.044 407 V CA 1.637 63.599 62.300 -0.563 0.000 1.036 407 V CB -1.459 29.863 31.823 -0.834 0.000 0.664 407 V HN 0.624 nan 8.190 nan 0.000 0.453 408 A N -0.167 122.529 122.820 -0.205 0.000 1.908 408 A HA -0.218 4.102 4.320 0.000 0.000 0.218 408 A C 2.156 179.704 177.584 -0.060 0.000 1.181 408 A CA 2.160 54.120 52.037 -0.129 0.000 0.627 408 A CB -0.566 18.409 19.000 -0.042 0.000 0.818 408 A HN 0.446 nan 8.150 nan 0.000 0.445 409 L N -0.397 120.828 121.223 0.003 0.000 2.056 409 L HA -0.034 4.306 4.340 0.000 0.000 0.207 409 L C 2.235 178.982 176.870 -0.205 0.000 1.078 409 L CA 1.599 56.398 54.840 -0.068 0.000 0.749 409 L CB -0.513 41.292 42.059 -0.423 0.000 0.901 409 L HN 0.389 nan 8.230 nan 0.000 0.433 410 L N -0.753 120.341 121.223 -0.214 0.000 2.201 410 L HA -0.139 4.201 4.340 0.000 0.000 0.212 410 L C 1.818 178.768 176.870 0.133 0.000 1.105 410 L CA 1.492 56.340 54.840 0.013 0.000 0.775 410 L CB -0.807 41.240 42.059 -0.020 0.000 0.913 410 L HN 0.493 nan 8.230 nan 0.000 0.440 411 T N -3.831 110.743 114.554 0.033 0.000 3.188 411 T HA 0.304 4.654 4.350 0.000 0.000 0.250 411 T C 1.318 176.047 174.700 0.048 0.000 1.077 411 T CA 0.288 62.438 62.100 0.082 0.000 0.967 411 T CB 0.435 69.330 68.868 0.045 0.000 1.006 411 T HN 0.431 nan 8.240 nan 0.000 0.552 412 G N 2.242 111.081 108.800 0.066 0.000 2.143 412 G HA2 -0.284 3.676 3.960 0.000 0.000 0.249 412 G HA3 -0.284 3.676 3.960 0.000 0.000 0.249 412 G C 0.918 175.790 174.900 -0.047 0.000 0.981 412 G CA 0.179 45.315 45.100 0.060 0.000 0.665 412 G HN 0.476 nan 8.290 nan 0.000 0.528 413 K N -0.557 119.721 120.400 -0.203 0.000 2.519 413 K HA 0.105 4.425 4.320 0.000 0.000 0.196 413 K C 0.904 177.083 176.600 -0.702 0.000 1.041 413 K CA 0.826 56.817 56.287 -0.494 0.000 0.954 413 K CB -0.206 31.850 32.500 -0.741 0.000 0.774 413 K HN 0.572 nan 8.250 nan 0.000 0.480 414 F N -0.319 119.628 119.950 -0.005 0.000 2.815 414 F HA 0.083 4.610 4.527 -0.000 0.000 0.323 414 F C 1.611 177.439 175.800 0.046 0.000 1.151 414 F CA -0.362 57.643 58.000 0.009 0.000 1.191 414 F CB -0.003 38.989 39.000 -0.014 0.000 1.069 414 F HN -0.125 nan 8.300 nan 0.000 0.514 415 S N 0.359 116.154 115.700 0.158 0.000 2.419 415 S HA -0.237 4.233 4.470 0.000 0.000 0.235 415 S C 1.753 176.421 174.600 0.113 0.000 1.019 415 S CA 1.678 59.962 58.200 0.140 0.000 0.982 415 S CB -0.577 62.680 63.200 0.094 0.000 0.789 415 S HN 0.550 nan 8.310 nan 0.000 0.490 416 N N 1.739 120.497 118.700 0.096 0.000 2.416 416 N HA 0.080 4.820 4.740 0.000 0.000 0.177 416 N C 1.681 177.245 175.510 0.090 0.000 1.036 416 N CA 1.036 54.132 53.050 0.077 0.000 0.901 416 N CB -0.329 38.192 38.487 0.056 0.000 0.976 416 N HN 0.522 nan 8.380 nan 0.000 0.444 417 I N 0.639 121.285 120.570 0.126 0.000 2.947 417 I HA 0.043 4.213 4.170 0.000 0.000 0.263 417 I C 0.264 176.451 176.117 0.117 0.000 1.130 417 I CA 0.221 61.592 61.300 0.118 0.000 1.448 417 I CB 0.175 38.261 38.000 0.144 0.000 1.222 417 I HN -0.202 nan 8.210 nan 0.000 0.453 418 V N 2.430 122.438 119.914 0.158 0.000 2.408 418 V HA -0.011 4.109 4.120 0.000 0.000 0.267 418 V C 0.656 176.846 176.094 0.161 0.000 1.047 418 V CA 0.208 62.604 62.300 0.161 0.000 0.937 418 V CB 1.063 33.008 31.823 0.204 0.000 0.999 418 V HN 0.249 nan 8.190 nan 0.000 0.472 419 D N 3.971 124.443 120.400 0.120 0.000 2.103 419 D HA 0.018 4.658 4.640 0.000 0.000 0.199 419 D C 0.697 177.046 176.300 0.082 0.000 0.978 419 D CA 1.372 55.425 54.000 0.089 0.000 0.829 419 D CB 0.384 41.221 40.800 0.062 0.000 0.981 419 D HN 0.574 nan 8.370 nan 0.000 0.464 420 K N -1.203 119.257 120.400 0.100 0.000 2.546 420 K HA 0.374 4.694 4.320 0.000 0.000 0.264 420 K C -1.530 175.151 176.600 0.134 0.000 0.937 420 K CA -0.856 55.452 56.287 0.034 0.000 0.833 420 K CB 2.383 34.882 32.500 -0.002 0.000 1.378 420 K HN 0.060 nan 8.250 nan 0.000 0.432 421 F N -1.183 118.796 119.950 0.049 0.000 2.591 421 F HA 0.738 5.265 4.527 0.000 0.000 0.309 421 F C -1.278 174.525 175.800 0.004 0.000 1.098 421 F CA -1.157 56.859 58.000 0.027 0.000 0.937 421 F CB 1.186 40.194 39.000 0.014 0.000 1.250 421 F HN 0.068 nan 8.300 nan 0.000 0.447 422 V N 4.170 124.172 119.914 0.146 0.000 2.604 422 V HA 0.471 4.591 4.120 0.000 0.000 0.305 422 V C -0.215 175.884 176.094 0.008 0.000 1.043 422 V CA -0.807 61.506 62.300 0.022 0.000 0.888 422 V CB 1.978 33.772 31.823 -0.050 0.000 0.995 422 V HN 0.765 nan 8.190 nan 0.000 0.429 423 I N 4.396 124.974 120.570 0.014 0.000 2.330 423 I HA 0.391 4.561 4.170 0.000 0.000 0.289 423 I C -0.558 175.460 176.117 -0.164 0.000 1.001 423 I CA -0.682 60.600 61.300 -0.031 0.000 1.193 423 I CB 1.771 39.819 38.000 0.080 0.000 1.345 423 I HN 0.278 nan 8.210 nan 0.000 0.461 424 V N 5.323 125.045 119.914 -0.319 0.000 2.333 424 V HA 0.165 4.285 4.120 0.000 0.000 0.274 424 V C 0.030 175.914 176.094 -0.350 0.000 1.028 424 V CA -0.529 61.542 62.300 -0.383 0.000 0.851 424 V CB 1.316 32.796 31.823 -0.570 0.000 1.000 424 V HN 0.621 nan 8.190 nan 0.000 0.456 425 D N 3.823 123.999 120.400 -0.374 0.000 2.339 425 D HA 0.151 4.791 4.640 0.000 0.000 0.241 425 D C 0.566 176.635 176.300 -0.385 0.000 1.183 425 D CA -0.236 53.449 54.000 -0.525 0.000 0.859 425 D CB 1.403 42.077 40.800 -0.211 0.000 1.067 425 D HN 0.621 nan 8.370 nan 0.000 0.484 426 C N 4.564 123.659 119.300 -0.341 0.000 2.673 426 C HA 0.212 4.672 4.460 0.000 0.000 0.274 426 C C 1.331 176.162 174.990 -0.264 0.000 1.276 426 C CA -0.519 58.377 59.018 -0.204 0.000 1.701 426 C CB -1.286 26.404 27.740 -0.085 0.000 1.836 426 C HN 0.430 nan 8.230 nan 0.000 0.596 427 R N -0.053 120.242 120.500 -0.342 0.000 2.652 427 R HA 0.308 4.648 4.340 0.000 0.000 0.272 427 R C -0.551 175.475 176.300 -0.456 0.000 1.162 427 R CA -0.239 55.575 56.100 -0.477 0.000 1.199 427 R CB 0.244 30.303 30.300 -0.400 0.000 1.166 427 R HN 0.240 nan 8.270 nan 0.000 0.597 428 Y N 0.367 120.364 120.300 -0.506 0.000 2.314 428 Y HA 0.118 4.668 4.550 -0.000 0.000 0.334 428 Y C -1.355 174.154 175.900 -0.652 0.000 1.266 428 Y CA -2.500 55.142 58.100 -0.764 0.000 1.391 428 Y CB -0.240 37.698 38.460 -0.871 0.000 1.306 428 Y HN 0.441 nan 8.280 nan 0.000 0.558 429 P HA -0.271 nan 4.420 nan 0.000 0.217 429 P C 1.314 178.571 177.300 -0.072 0.000 1.158 429 P CA 2.428 65.439 63.100 -0.148 0.000 0.887 429 P CB -0.236 31.442 31.700 -0.037 0.000 0.792 430 Y N -0.177 120.044 120.300 -0.132 0.000 2.274 430 Y HA -0.119 4.431 4.550 -0.000 0.000 0.290 430 Y C 1.911 177.609 175.900 -0.338 0.000 1.145 430 Y CA 1.033 58.984 58.100 -0.248 0.000 1.203 430 Y CB -1.729 36.500 38.460 -0.384 0.000 0.984 430 Y HN 0.037 nan 8.280 nan 0.000 0.533 431 E N -0.161 119.544 120.200 -0.825 0.000 2.028 431 E HA -0.219 4.131 4.350 0.000 0.000 0.191 431 E C 1.955 178.358 176.600 -0.327 0.000 0.988 431 E CA 1.435 57.487 56.400 -0.580 0.000 0.799 431 E CB -0.555 28.772 29.700 -0.622 0.000 0.755 431 E HN 0.611 nan 8.360 nan 0.000 0.447 432 Y N 2.105 122.179 120.300 -0.377 0.000 2.128 432 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 432 Y C 1.868 177.724 175.900 -0.074 0.000 1.154 432 Y CA 1.928 59.877 58.100 -0.251 0.000 1.149 432 Y CB -0.013 38.285 38.460 -0.270 0.000 0.976 432 Y HN -0.006 nan 8.280 nan 0.000 0.505 433 E N -0.793 119.408 120.200 0.001 0.000 2.265 433 E HA -0.121 4.229 4.350 0.000 0.000 0.196 433 E C 2.051 178.588 176.600 -0.105 0.000 0.996 433 E CA 0.730 57.120 56.400 -0.016 0.000 0.832 433 E CB -0.346 29.392 29.700 0.063 0.000 0.756 433 E HN 0.625 nan 8.360 nan 0.000 0.491 434 G N 0.228 108.926 108.800 -0.170 0.000 2.985 434 G HA2 0.281 4.241 3.960 0.000 0.000 0.209 434 G HA3 0.281 4.241 3.960 0.000 0.000 0.209 434 G C 0.382 175.160 174.900 -0.204 0.000 1.165 434 G CA 0.295 45.298 45.100 -0.162 0.000 0.776 434 G HN 0.317 nan 8.290 nan 0.000 0.541 435 G N 0.515 109.122 108.800 -0.322 0.000 2.380 435 G HA2 0.393 4.353 3.960 0.000 0.000 0.250 435 G HA3 0.393 4.353 3.960 0.000 0.000 0.250 435 G C -0.906 173.607 174.900 -0.646 0.000 1.578 435 G CA -0.465 44.395 45.100 -0.399 0.000 0.974 435 G HN 0.733 nan 8.290 nan 0.000 0.680 436 H N 0.897 119.715 119.070 -0.421 0.000 2.960 436 H HA 0.681 5.237 4.556 0.000 0.000 0.338 436 H C -0.400 174.980 175.328 0.086 0.000 1.261 436 H CA -1.142 54.665 56.048 -0.401 0.000 1.136 436 H CB 1.572 30.957 29.762 -0.629 0.000 1.875 436 H HN 0.445 nan 8.280 nan 0.000 0.550 437 I N 1.495 122.285 120.570 0.367 0.000 2.634 437 I HA 0.039 4.209 4.170 0.000 0.000 0.284 437 I C 0.569 176.882 176.117 0.327 0.000 1.124 437 I CA -0.240 61.242 61.300 0.303 0.000 1.417 437 I CB 0.554 38.576 38.000 0.037 0.000 1.396 437 I HN 0.280 nan 8.210 nan 0.000 0.571 438 K N 3.573 124.143 120.400 0.285 0.000 2.451 438 K HA 0.049 4.369 4.320 0.000 0.000 0.280 438 K C 0.939 177.684 176.600 0.240 0.000 1.020 438 K CA 1.063 57.501 56.287 0.252 0.000 1.008 438 K CB 0.305 32.941 32.500 0.225 0.000 0.917 438 K HN 0.991 nan 8.250 nan 0.000 0.478 439 T N -1.862 112.817 114.554 0.208 0.000 7.058 439 T HA -0.250 4.100 4.350 0.000 0.000 0.289 439 T C 0.372 175.135 174.700 0.105 0.000 2.142 439 T CA 0.529 62.712 62.100 0.139 0.000 3.531 439 T CB -1.609 67.330 68.868 0.118 0.000 1.423 439 T HN 0.773 nan 8.240 nan 0.000 1.040 440 A N 1.507 124.415 122.820 0.146 0.000 2.531 440 A HA 0.578 4.898 4.320 0.000 0.000 0.236 440 A C 0.836 178.416 177.584 -0.006 0.000 1.062 440 A CA 0.109 52.198 52.037 0.086 0.000 0.760 440 A CB 0.226 19.336 19.000 0.183 0.000 0.995 440 A HN 1.893 nan 8.150 nan 0.000 0.501 441 V N 1.217 121.024 119.914 -0.178 0.000 2.483 441 V HA 0.471 4.591 4.120 0.000 0.000 0.295 441 V C 0.100 175.847 176.094 -0.579 0.000 1.035 441 V CA -1.001 61.057 62.300 -0.404 0.000 0.896 441 V CB 1.550 32.995 31.823 -0.630 0.000 0.986 441 V HN 0.879 nan 8.190 nan 0.000 0.447 442 N N 3.861 122.007 118.700 -0.923 0.000 2.420 442 N HA 0.481 5.221 4.740 0.000 0.000 0.249 442 N C -1.002 174.169 175.510 -0.565 0.000 1.033 442 N CA -0.524 51.938 53.050 -0.980 0.000 0.944 442 N CB 0.701 38.216 38.487 -1.619 0.000 1.113 442 N HN 0.780 nan 8.380 nan 0.000 0.502 443 L N 6.602 127.592 121.223 -0.388 0.000 2.529 443 L HA 0.341 4.682 4.340 0.000 0.000 0.246 443 L C -1.592 175.214 176.870 -0.106 0.000 1.394 443 L CA -1.296 53.410 54.840 -0.224 0.000 0.906 443 L CB 1.592 43.527 42.059 -0.207 0.000 1.170 443 L HN 0.454 nan 8.230 nan 0.000 0.501 444 P HA -0.097 nan 4.420 nan 0.000 0.217 444 P C 0.508 177.887 177.300 0.132 0.000 1.151 444 P CA 0.928 64.069 63.100 0.068 0.000 0.828 444 P CB 0.644 32.439 31.700 0.159 0.000 0.788 445 L N 0.220 121.512 121.223 0.115 0.000 2.357 445 L HA 0.212 4.552 4.340 0.000 0.000 0.273 445 L C 1.942 178.781 176.870 -0.051 0.000 1.080 445 L CA -0.575 54.286 54.840 0.035 0.000 0.803 445 L CB 0.636 42.708 42.059 0.021 0.000 1.174 445 L HN -0.157 nan 8.230 nan 0.000 0.443 446 E N 1.673 121.756 120.200 -0.195 0.000 2.110 446 E HA -0.235 4.115 4.350 0.000 0.000 0.193 446 E C 1.940 178.498 176.600 -0.072 0.000 0.988 446 E CA 1.397 57.547 56.400 -0.417 0.000 0.804 446 E CB -0.012 29.047 29.700 -1.069 0.000 0.745 446 E HN 0.578 nan 8.360 nan 0.000 0.458 447 R N 1.158 121.641 120.500 -0.028 0.000 2.115 447 R HA -0.116 4.225 4.340 0.000 0.000 0.230 447 R C 1.380 177.738 176.300 0.096 0.000 1.111 447 R CA 1.578 57.720 56.100 0.070 0.000 0.976 447 R CB -0.207 30.111 30.300 0.031 0.000 0.870 447 R HN 0.024 nan 8.270 nan 0.000 0.445 448 D N 1.617 122.056 120.400 0.065 0.000 2.097 448 D HA -0.096 4.544 4.640 0.000 0.000 0.197 448 D C 2.076 178.452 176.300 0.125 0.000 0.984 448 D CA 1.822 55.867 54.000 0.075 0.000 0.826 448 D CB -0.316 40.501 40.800 0.029 0.000 0.973 448 D HN 0.408 nan 8.370 nan 0.000 0.460 449 A N 1.059 123.959 122.820 0.133 0.000 1.877 449 A HA -0.228 4.092 4.320 0.000 0.000 0.216 449 A C 2.140 179.887 177.584 0.272 0.000 1.186 449 A CA 1.953 54.109 52.037 0.198 0.000 0.620 449 A CB -0.667 18.478 19.000 0.242 0.000 0.822 449 A HN 0.294 nan 8.150 nan 0.000 0.443 450 E N -0.434 119.960 120.200 0.323 0.000 2.077 450 E HA -0.182 4.168 4.350 0.000 0.000 0.193 450 E C 2.196 178.905 176.600 0.181 0.000 0.989 450 E CA 1.401 57.963 56.400 0.270 0.000 0.800 450 E CB -0.207 29.686 29.700 0.322 0.000 0.746 450 E HN 0.548 nan 8.360 nan 0.000 0.452 451 S N -0.634 115.167 115.700 0.168 0.000 2.348 451 S HA -0.185 4.285 4.470 0.000 0.000 0.221 451 S C 1.722 176.394 174.600 0.120 0.000 1.033 451 S CA 1.289 59.561 58.200 0.120 0.000 1.010 451 S CB -0.526 62.739 63.200 0.109 0.000 0.891 451 S HN 0.487 nan 8.310 nan 0.000 0.442 452 F N 1.375 121.338 119.950 0.023 0.000 2.186 452 F HA 0.145 4.673 4.527 0.000 0.000 0.299 452 F C 1.673 177.476 175.800 0.005 0.000 1.090 452 F CA 1.327 59.326 58.000 -0.001 0.000 1.307 452 F CB -0.047 38.938 39.000 -0.025 0.000 1.019 452 F HN 0.208 nan 8.300 nan 0.000 0.489 453 L N -1.063 120.299 121.223 0.231 0.000 2.408 453 L HA 0.059 4.399 4.340 0.000 0.000 0.215 453 L C 1.646 178.633 176.870 0.196 0.000 1.081 453 L CA 0.411 55.360 54.840 0.182 0.000 0.840 453 L CB -0.061 42.079 42.059 0.134 0.000 1.002 453 L HN 0.112 nan 8.230 nan 0.000 0.468 454 L N -1.076 120.217 121.223 0.118 0.000 2.749 454 L HA 0.107 4.447 4.340 0.000 0.000 0.242 454 L C 2.210 179.048 176.870 -0.053 0.000 1.103 454 L CA 0.098 54.959 54.840 0.035 0.000 0.906 454 L CB 0.110 42.228 42.059 0.097 0.000 1.228 454 L HN 0.084 nan 8.230 nan 0.000 0.517 455 K N 0.311 120.694 120.400 -0.030 0.000 2.147 455 K HA -0.086 4.234 4.320 0.000 0.000 0.205 455 K C 0.798 177.339 176.600 -0.099 0.000 1.049 455 K CA 1.067 57.328 56.287 -0.044 0.000 0.936 455 K CB 0.216 32.702 32.500 -0.023 0.000 0.722 455 K HN 0.066 nan 8.250 nan 0.000 0.446 456 S N 1.159 116.774 115.700 -0.142 0.000 2.293 456 S HA 0.321 4.791 4.470 0.000 0.000 0.154 456 S C -2.768 171.695 174.600 -0.227 0.000 1.602 456 S CA -1.518 56.575 58.200 -0.178 0.000 1.260 456 S CB 0.878 63.984 63.200 -0.156 0.000 1.270 456 S HN 0.014 nan 8.310 nan 0.000 0.416 457 P HA -0.016 nan 4.420 nan 0.000 0.257 457 P C -0.524 176.627 177.300 -0.249 0.000 1.153 457 P CA 0.114 62.941 63.100 -0.454 0.000 0.762 457 P CB 0.013 31.041 31.700 -1.119 0.000 0.743 458 I N 3.259 123.788 120.570 -0.067 0.000 2.472 458 I HA 0.094 4.264 4.170 0.000 0.000 0.305 458 I C 1.075 177.176 176.117 -0.027 0.000 1.196 458 I CA 0.373 61.670 61.300 -0.006 0.000 1.613 458 I CB -0.862 37.213 38.000 0.125 0.000 1.501 458 I HN 0.309 nan 8.210 nan 0.000 0.754 459 A N 7.692 130.468 122.820 -0.072 0.000 2.407 459 A HA 0.565 4.885 4.320 0.000 0.000 0.248 459 A C -2.130 175.448 177.584 -0.010 0.000 1.082 459 A CA -1.127 50.885 52.037 -0.042 0.000 0.785 459 A CB -0.423 18.554 19.000 -0.038 0.000 1.020 459 A HN 0.413 nan 8.150 nan 0.000 0.489 460 P HA 0.151 nan 4.420 nan 0.000 0.267 460 P C -0.012 177.292 177.300 0.007 0.000 1.205 460 P CA -0.183 62.926 63.100 0.014 0.000 0.765 460 P CB 0.399 32.108 31.700 0.015 0.000 0.828 461 C N 1.518 120.824 119.300 0.009 0.000 2.536 461 C HA 0.233 4.693 4.460 0.000 0.000 0.285 461 C C 1.000 175.996 174.990 0.009 0.000 1.371 461 C CA 0.548 59.569 59.018 0.005 0.000 1.675 461 C CB -1.808 25.934 27.740 0.005 0.000 1.689 461 C HN 0.628 nan 8.230 nan 0.000 0.589 462 S N -0.704 115.003 115.700 0.012 0.000 2.511 462 S HA 0.285 4.755 4.470 0.000 0.000 0.283 462 S C 0.100 174.707 174.600 0.011 0.000 1.078 462 S CA -0.622 57.586 58.200 0.012 0.000 0.994 462 S CB 0.156 63.367 63.200 0.019 0.000 1.171 462 S HN 0.320 nan 8.310 nan 0.000 0.444 463 L N 2.860 124.085 121.223 0.004 0.000 2.456 463 L HA 0.046 4.386 4.340 0.000 0.000 0.224 463 L C 1.307 178.177 176.870 -0.000 0.000 1.148 463 L CA 0.768 55.607 54.840 -0.001 0.000 0.825 463 L CB -0.157 41.897 42.059 -0.007 0.000 0.937 463 L HN 0.644 nan 8.230 nan 0.000 0.450 464 D N -0.089 120.314 120.400 0.006 0.000 2.340 464 D HA 0.045 4.685 4.640 0.000 0.000 0.220 464 D C 0.815 177.126 176.300 0.018 0.000 1.039 464 D CA 0.586 54.591 54.000 0.009 0.000 0.866 464 D CB 0.563 41.369 40.800 0.011 0.000 0.913 464 D HN 0.335 nan 8.370 nan 0.000 0.523 465 K N 0.167 120.581 120.400 0.023 0.000 2.354 465 K HA 0.555 4.875 4.320 0.000 0.000 0.238 465 K C 0.195 176.816 176.600 0.036 0.000 1.068 465 K CA -0.692 55.618 56.287 0.037 0.000 0.925 465 K CB 1.925 34.454 32.500 0.048 0.000 1.286 465 K HN -0.233 nan 8.250 nan 0.000 0.500 466 R N 0.103 120.636 120.500 0.055 0.000 2.854 466 R HA 0.523 4.863 4.340 0.000 0.000 0.271 466 R C -1.086 175.269 176.300 0.093 0.000 0.996 466 R CA -0.961 55.174 56.100 0.058 0.000 0.961 466 R CB 1.772 32.105 30.300 0.055 0.000 1.182 466 R HN 0.167 nan 8.270 nan 0.000 0.479 467 V N 3.557 123.535 119.914 0.107 0.000 2.448 467 V HA 0.478 4.598 4.120 0.000 0.000 0.295 467 V C -0.216 175.999 176.094 0.202 0.000 1.025 467 V CA -0.533 61.864 62.300 0.162 0.000 0.859 467 V CB 1.563 33.496 31.823 0.183 0.000 0.988 467 V HN 0.562 nan 8.190 nan 0.000 0.431 468 I N 5.478 126.180 120.570 0.220 0.000 2.569 468 I HA 0.531 4.701 4.170 0.000 0.000 0.296 468 I C -0.832 175.396 176.117 0.186 0.000 1.028 468 I CA -0.652 60.785 61.300 0.228 0.000 1.082 468 I CB 2.247 40.389 38.000 0.237 0.000 1.264 468 I HN 0.318 nan 8.210 nan 0.000 0.429 469 L N 6.334 127.639 121.223 0.137 0.000 2.346 469 L HA 0.627 4.967 4.340 0.000 0.000 0.274 469 L C -0.848 176.024 176.870 0.004 0.000 1.007 469 L CA -0.708 54.103 54.840 -0.049 0.000 0.818 469 L CB 2.311 44.240 42.059 -0.216 0.000 1.284 469 L HN 0.431 nan 8.230 nan 0.000 0.424 470 I N 2.282 122.761 120.570 -0.152 0.000 2.447 470 I HA 0.369 4.540 4.170 0.000 0.000 0.287 470 I C -0.978 175.020 176.117 -0.199 0.000 1.023 470 I CA -0.281 60.997 61.300 -0.037 0.000 1.083 470 I CB 1.752 39.745 38.000 -0.012 0.000 1.245 470 I HN 0.309 nan 8.210 nan 0.000 0.434 471 F N 4.516 124.484 119.950 0.029 0.000 2.432 471 F HA 0.623 5.149 4.527 -0.000 0.000 0.329 471 F C 0.276 176.113 175.800 0.061 0.000 1.076 471 F CA -0.333 57.662 58.000 -0.009 0.000 1.018 471 F CB 1.343 40.318 39.000 -0.040 0.000 1.201 471 F HN 0.550 nan 8.300 nan 0.000 0.489 472 H N -0.821 118.332 119.070 0.139 0.000 3.024 472 H HA 0.651 5.207 4.556 -0.000 0.000 0.324 472 H C -1.194 174.161 175.328 0.046 0.000 1.347 472 H CA -1.607 54.488 56.048 0.078 0.000 1.182 472 H CB 0.805 30.584 29.762 0.029 0.000 1.889 472 H HN 0.784 nan 8.280 nan 0.000 0.528 473 C N 0.438 119.821 119.300 0.139 0.000 4.197 473 C HA 0.527 4.988 4.460 0.000 0.000 0.295 473 C C 1.557 176.648 174.990 0.168 0.000 4.338 473 C CA 0.005 59.033 59.018 0.018 0.000 1.690 473 C CB 0.938 28.671 27.740 -0.011 0.000 5.072 473 C HN 1.052 nan 8.230 nan 0.000 0.532 474 E N -0.298 119.934 120.200 0.054 0.000 2.033 474 E HA 0.034 4.384 4.350 0.000 0.000 0.189 474 E C 1.273 177.757 176.600 -0.194 0.000 0.979 474 E CA 1.470 57.837 56.400 -0.055 0.000 0.802 474 E CB -0.086 29.546 29.700 -0.113 0.000 0.763 474 E HN 0.690 nan 8.360 nan 0.000 0.449 475 F N -0.510 119.526 119.950 0.143 0.000 2.720 475 F HA 0.286 4.813 4.527 0.000 0.000 0.301 475 F C 0.800 176.687 175.800 0.146 0.000 1.103 475 F CA -0.030 58.051 58.000 0.136 0.000 1.291 475 F CB 0.860 39.926 39.000 0.110 0.000 1.086 475 F HN -0.229 nan 8.300 nan 0.000 0.592 476 S N 0.293 116.175 115.700 0.303 0.000 3.749 476 S HA -0.204 4.266 4.470 0.000 0.000 0.348 476 S C 1.359 176.134 174.600 0.292 0.000 1.045 476 S CA 0.685 59.046 58.200 0.269 0.000 1.051 476 S CB -1.571 61.792 63.200 0.270 0.000 0.898 476 S HN 0.592 nan 8.310 nan 0.000 0.472 477 S N -1.526 114.337 115.700 0.271 0.000 2.613 477 S HA 0.293 4.763 4.470 0.000 0.000 0.235 477 S C 1.186 175.958 174.600 0.287 0.000 1.073 477 S CA -0.134 58.218 58.200 0.254 0.000 0.899 477 S CB 0.403 63.696 63.200 0.155 0.000 0.818 477 S HN 0.333 nan 8.310 nan 0.000 0.484 478 E N 1.879 122.197 120.200 0.196 0.000 2.406 478 E HA 0.326 4.676 4.350 0.000 0.000 0.200 478 E C 2.129 178.772 176.600 0.072 0.000 1.034 478 E CA 0.060 56.541 56.400 0.136 0.000 1.057 478 E CB -0.395 29.366 29.700 0.103 0.000 1.751 478 E HN 0.276 nan 8.360 nan 0.000 0.525 479 R N 0.776 121.303 120.500 0.046 0.000 2.115 479 R HA -0.146 4.194 4.340 0.000 0.000 0.239 479 R C 2.395 178.688 176.300 -0.012 0.000 1.133 479 R CA 1.719 57.818 56.100 -0.001 0.000 0.935 479 R CB -0.921 29.342 30.300 -0.062 0.000 0.853 479 R HN 0.274 nan 8.270 nan 0.000 0.433 480 G N 1.410 110.220 108.800 0.017 0.000 2.491 480 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 480 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 480 G C -0.968 173.898 174.900 -0.057 0.000 1.180 480 G CA 0.812 45.932 45.100 0.034 0.000 0.774 480 G HN 0.294 nan 8.290 nan 0.000 0.562 481 P HA -0.058 nan 4.420 nan 0.000 0.215 481 P C 1.930 179.106 177.300 -0.207 0.000 1.153 481 P CA 1.106 64.128 63.100 -0.130 0.000 0.853 481 P CB -0.064 31.601 31.700 -0.058 0.000 0.788 482 R N -0.874 119.541 120.500 -0.142 0.000 2.081 482 R HA -0.134 4.206 4.340 0.000 0.000 0.235 482 R C 2.136 178.366 176.300 -0.115 0.000 1.131 482 R CA 1.665 57.695 56.100 -0.117 0.000 0.960 482 R CB -0.717 29.544 30.300 -0.065 0.000 0.856 482 R HN 0.064 nan 8.270 nan 0.000 0.436 483 M N 0.182 119.690 119.600 -0.153 0.000 2.159 483 M HA -0.167 4.313 4.480 0.000 0.000 0.263 483 M C 2.310 178.358 176.300 -0.420 0.000 1.063 483 M CA 1.476 56.685 55.300 -0.151 0.000 1.110 483 M CB -0.707 31.846 32.600 -0.078 0.000 1.374 483 M HN 0.294 nan 8.290 nan 0.000 0.411 484 C N 0.117 118.930 119.300 -0.812 0.000 2.425 484 C HA -0.111 4.349 4.460 0.000 0.000 0.277 484 C C 2.742 177.472 174.990 -0.434 0.000 1.280 484 C CA 1.179 59.540 59.018 -1.095 0.000 1.744 484 C CB -0.946 26.292 27.740 -0.836 0.000 1.989 484 C HN 0.601 nan 8.230 nan 0.000 0.491 485 R N -0.967 119.384 120.500 -0.249 0.000 2.090 485 R HA -0.042 4.298 4.340 0.000 0.000 0.228 485 R C 2.066 178.343 176.300 -0.038 0.000 1.110 485 R CA 1.742 57.772 56.100 -0.117 0.000 0.973 485 R CB -0.629 29.617 30.300 -0.090 0.000 0.869 485 R HN 0.656 nan 8.270 nan 0.000 0.440 486 F N 1.596 121.461 119.950 -0.141 0.000 2.069 486 F HA -0.225 4.302 4.527 0.000 0.000 0.298 486 F C 1.896 177.676 175.800 -0.034 0.000 1.113 486 F CA 1.390 59.346 58.000 -0.073 0.000 1.214 486 F CB -0.169 38.792 39.000 -0.065 0.000 0.978 486 F HN -0.137 nan 8.300 nan 0.000 0.474 487 I N 0.685 121.161 120.570 -0.156 0.000 2.264 487 I HA -0.254 3.916 4.170 0.000 0.000 0.248 487 I C 2.476 178.526 176.117 -0.110 0.000 1.111 487 I CA 1.342 62.548 61.300 -0.156 0.000 1.382 487 I CB -1.414 36.647 38.000 0.101 0.000 1.060 487 I HN 0.199 nan 8.210 nan 0.000 0.418 488 R N 1.598 122.049 120.500 -0.081 0.000 2.115 488 R HA -0.145 4.195 4.340 0.000 0.000 0.230 488 R C 2.018 178.282 176.300 -0.061 0.000 1.111 488 R CA 1.440 57.520 56.100 -0.034 0.000 0.976 488 R CB -0.396 29.885 30.300 -0.031 0.000 0.870 488 R HN 0.441 nan 8.270 nan 0.000 0.445 489 E N -0.325 119.804 120.200 -0.119 0.000 2.047 489 E HA -0.140 4.210 4.350 0.000 0.000 0.191 489 E C 1.955 178.470 176.600 -0.141 0.000 0.987 489 E CA 0.885 57.218 56.400 -0.110 0.000 0.799 489 E CB -0.050 29.584 29.700 -0.111 0.000 0.752 489 E HN 0.159 nan 8.360 nan 0.000 0.449 490 R N 1.064 121.401 120.500 -0.272 0.000 2.092 490 R HA -0.098 4.242 4.340 0.000 0.000 0.231 490 R C 1.839 178.104 176.300 -0.058 0.000 1.119 490 R CA 1.012 56.985 56.100 -0.212 0.000 0.970 490 R CB -0.711 29.374 30.300 -0.359 0.000 0.864 490 R HN 0.217 nan 8.270 nan 0.000 0.440 491 D N 0.585 120.975 120.400 -0.016 0.000 2.117 491 D HA -0.106 4.534 4.640 0.000 0.000 0.198 491 D C 1.839 178.141 176.300 0.003 0.000 0.982 491 D CA 0.887 54.923 54.000 0.061 0.000 0.828 491 D CB 0.175 41.041 40.800 0.109 0.000 0.967 491 D HN -0.065 nan 8.370 nan 0.000 0.464 492 R N 0.368 120.866 120.500 -0.003 0.000 2.081 492 R HA -0.013 4.327 4.340 0.000 0.000 0.235 492 R C 2.212 178.523 176.300 0.017 0.000 1.131 492 R CA 1.081 57.193 56.100 0.021 0.000 0.960 492 R CB -1.000 29.331 30.300 0.053 0.000 0.856 492 R HN 0.205 nan 8.270 nan 0.000 0.436 493 A N 0.865 123.686 122.820 0.002 0.000 1.933 493 A HA -0.116 4.204 4.320 0.000 0.000 0.218 493 A C 1.882 179.472 177.584 0.011 0.000 1.175 493 A CA 1.740 53.779 52.037 0.004 0.000 0.628 493 A CB -0.335 18.660 19.000 -0.010 0.000 0.814 493 A HN 0.214 nan 8.150 nan 0.000 0.444 494 V N -3.037 116.889 119.914 0.019 0.000 3.170 494 V HA 0.369 4.489 4.120 0.000 0.000 0.354 494 V C -0.263 175.821 176.094 -0.016 0.000 1.350 494 V CA -0.612 61.710 62.300 0.036 0.000 1.244 494 V CB -1.143 30.743 31.823 0.106 0.000 1.222 494 V HN 0.384 nan 8.190 nan 0.000 0.478 495 N N 0.297 118.965 118.700 -0.053 0.000 2.647 495 N HA 0.418 5.158 4.740 0.000 0.000 0.266 495 N C -1.610 173.871 175.510 -0.048 0.000 1.373 495 N CA -0.533 52.446 53.050 -0.118 0.000 0.807 495 N CB 2.341 40.693 38.487 -0.225 0.000 1.513 495 N HN 0.256 nan 8.380 nan 0.000 0.505 496 D N 1.209 121.573 120.400 -0.061 0.000 2.317 496 D HA 0.103 4.743 4.640 0.000 0.000 0.234 496 D C -0.205 176.110 176.300 0.026 0.000 1.112 496 D CA -0.020 53.980 54.000 -0.002 0.000 0.840 496 D CB 0.739 41.528 40.800 -0.018 0.000 1.078 496 D HN 0.364 nan 8.370 nan 0.000 0.486 497 Y N 4.228 124.505 120.300 -0.039 0.000 2.904 497 Y HA -0.065 4.485 4.550 -0.000 0.000 0.336 497 Y C -1.033 174.861 175.900 -0.009 0.000 1.263 497 Y CA -0.411 57.679 58.100 -0.017 0.000 1.547 497 Y CB 0.782 39.241 38.460 -0.002 0.000 1.272 497 Y HN 0.307 nan 8.280 nan 0.000 0.596 498 P HA 0.147 nan 4.420 nan 0.000 0.266 498 P C -0.695 176.365 177.300 -0.400 0.000 1.561 498 P CA -0.070 62.501 63.100 -0.883 0.000 1.089 498 P CB 0.378 31.554 31.700 -0.873 0.000 1.534 499 S N 0.668 116.214 115.700 -0.257 0.000 2.562 499 S HA 0.357 4.827 4.470 0.000 0.000 0.281 499 S C 0.226 174.667 174.600 -0.266 0.000 1.333 499 S CA 0.243 58.300 58.200 -0.238 0.000 1.052 499 S CB 0.239 63.311 63.200 -0.213 0.000 0.884 499 S HN 0.142 nan 8.310 nan 0.000 0.506 500 L N 1.748 122.801 121.223 -0.283 0.000 2.434 500 L HA 0.394 4.734 4.340 0.000 0.000 0.260 500 L C -0.304 176.376 176.870 -0.315 0.000 0.983 500 L CA -0.788 53.886 54.840 -0.276 0.000 0.820 500 L CB 1.349 43.310 42.059 -0.164 0.000 1.361 500 L HN 0.590 nan 8.230 nan 0.000 0.410 501 Y N 0.264 120.413 120.300 -0.251 0.000 2.337 501 Y HA -0.008 4.542 4.550 -0.000 0.000 0.293 501 Y C 0.270 175.760 175.900 -0.683 0.000 1.123 501 Y CA 0.772 58.565 58.100 -0.512 0.000 1.201 501 Y CB 0.094 38.139 38.460 -0.692 0.000 1.011 501 Y HN 0.319 nan 8.280 nan 0.000 0.545 502 Y N 0.192 120.563 120.300 0.118 0.000 2.584 502 Y HA 0.322 4.872 4.550 0.000 0.000 0.358 502 Y C -1.829 174.071 175.900 -0.000 0.000 1.028 502 Y CA -3.359 54.784 58.100 0.072 0.000 1.148 502 Y CB 0.381 38.911 38.460 0.117 0.000 1.126 502 Y HN -0.060 nan 8.280 nan 0.000 0.658 503 P HA -0.147 nan 4.420 nan 0.000 0.223 503 P C 0.101 177.315 177.300 -0.143 0.000 1.151 503 P CA 1.070 64.105 63.100 -0.108 0.000 0.787 503 P CB 0.848 32.438 31.700 -0.184 0.000 0.788 504 E N 0.331 120.500 120.200 -0.052 0.000 2.182 504 E HA 0.456 4.806 4.350 0.000 0.000 0.258 504 E C -0.781 175.850 176.600 0.052 0.000 0.879 504 E CA -0.452 55.901 56.400 -0.079 0.000 0.754 504 E CB 0.612 30.265 29.700 -0.078 0.000 1.162 504 E HN -0.042 nan 8.360 nan 0.000 0.419 505 M N 3.469 123.071 119.600 0.004 0.000 2.501 505 M HA 0.446 4.926 4.480 0.000 0.000 0.293 505 M C -1.420 174.795 176.300 -0.141 0.000 1.192 505 M CA -0.816 54.529 55.300 0.076 0.000 0.886 505 M CB 1.929 34.665 32.600 0.226 0.000 1.710 505 M HN 0.430 nan 8.290 nan 0.000 0.457 506 Y N 1.109 121.489 120.300 0.133 0.000 2.634 506 Y HA 0.669 5.219 4.550 -0.000 0.000 0.340 506 Y C -0.433 175.474 175.900 0.012 0.000 1.058 506 Y CA -1.129 56.978 58.100 0.011 0.000 1.081 506 Y CB 1.746 40.192 38.460 -0.023 0.000 1.295 506 Y HN 0.413 nan 8.280 nan 0.000 0.487 507 I N 2.606 123.193 120.570 0.028 0.000 2.433 507 I HA 0.201 4.371 4.170 0.000 0.000 0.292 507 I C -0.820 175.318 176.117 0.035 0.000 1.001 507 I CA -0.830 60.435 61.300 -0.058 0.000 1.119 507 I CB 1.591 39.296 38.000 -0.491 0.000 1.289 507 I HN 0.412 nan 8.210 nan 0.000 0.438 508 L N 7.109 128.395 121.223 0.105 0.000 2.407 508 L HA 0.213 4.553 4.340 0.000 0.000 0.282 508 L C 0.614 177.585 176.870 0.168 0.000 1.110 508 L CA 0.049 54.940 54.840 0.085 0.000 0.863 508 L CB -0.119 41.933 42.059 -0.011 0.000 1.207 508 L HN 0.515 nan 8.230 nan 0.000 0.454 509 K N 4.595 125.139 120.400 0.240 0.000 2.453 509 K HA 0.304 4.624 4.320 0.000 0.000 0.280 509 K C 1.115 177.822 176.600 0.178 0.000 1.045 509 K CA 1.016 57.478 56.287 0.291 0.000 1.059 509 K CB 0.030 32.672 32.500 0.236 0.000 0.901 509 K HN 0.961 nan 8.250 nan 0.000 0.475 510 G N 2.695 111.608 108.800 0.189 0.000 2.217 510 G HA2 -0.254 3.706 3.960 0.000 0.000 0.246 510 G HA3 -0.254 3.706 3.960 0.000 0.000 0.246 510 G C 0.660 175.633 174.900 0.121 0.000 0.990 510 G CA 0.041 45.232 45.100 0.151 0.000 0.627 510 G HN 1.414 nan 8.290 nan 0.000 0.522 511 G N -0.739 108.136 108.800 0.126 0.000 2.598 511 G HA2 -0.159 3.802 3.960 0.000 0.000 0.269 511 G HA3 -0.159 3.802 3.960 0.000 0.000 0.269 511 G C 0.550 175.443 174.900 -0.011 0.000 1.289 511 G CA 0.908 46.069 45.100 0.100 0.000 0.926 511 G HN 1.450 nan 8.290 nan 0.000 0.567 512 Y N 1.387 121.594 120.300 -0.154 0.000 2.274 512 Y HA -0.063 4.487 4.550 -0.000 0.000 0.290 512 Y C 2.975 178.702 175.900 -0.289 0.000 1.145 512 Y CA 2.652 60.607 58.100 -0.241 0.000 1.203 512 Y CB -0.187 38.112 38.460 -0.269 0.000 0.984 512 Y HN 0.612 nan 8.280 nan 0.000 0.533 513 K N -0.020 120.228 120.400 -0.253 0.000 2.074 513 K HA -0.225 4.095 4.320 0.000 0.000 0.209 513 K C 1.716 178.251 176.600 -0.108 0.000 1.048 513 K CA 1.928 58.084 56.287 -0.218 0.000 0.926 513 K CB -0.012 32.340 32.500 -0.247 0.000 0.713 513 K HN 0.311 nan 8.250 nan 0.000 0.444 514 E N -0.491 119.672 120.200 -0.063 0.000 2.140 514 E HA -0.087 4.263 4.350 0.000 0.000 0.191 514 E C 1.730 178.291 176.600 -0.064 0.000 0.973 514 E CA 0.498 56.880 56.400 -0.029 0.000 0.829 514 E CB -0.199 29.519 29.700 0.030 0.000 0.781 514 E HN 0.286 nan 8.360 nan 0.000 0.466 515 F N 0.785 120.610 119.950 -0.207 0.000 2.163 515 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 515 F C 2.140 177.792 175.800 -0.247 0.000 1.094 515 F CA 0.844 58.729 58.000 -0.191 0.000 1.290 515 F CB -0.251 38.621 39.000 -0.212 0.000 1.017 515 F HN -0.039 nan 8.300 nan 0.000 0.483 516 F N 2.851 122.476 119.950 -0.541 0.000 2.069 516 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 516 F C -0.707 174.850 175.800 -0.406 0.000 1.113 516 F CA 1.404 59.025 58.000 -0.632 0.000 1.214 516 F CB -1.990 36.374 39.000 -1.061 0.000 0.978 516 F HN -0.055 nan 8.300 nan 0.000 0.474 517 P HA -0.172 nan 4.420 nan 0.000 0.221 517 P C 1.085 178.075 177.300 -0.516 0.000 1.150 517 P CA 1.660 64.435 63.100 -0.542 0.000 0.800 517 P CB -0.184 31.369 31.700 -0.245 0.000 0.787 518 Q N -1.406 118.058 119.800 -0.560 0.000 2.250 518 Q HA -0.026 4.314 4.340 0.000 0.000 0.200 518 Q C 0.465 175.854 176.000 -1.018 0.000 0.941 518 Q CA 0.833 56.199 55.803 -0.728 0.000 0.872 518 Q CB 0.148 28.438 28.738 -0.747 0.000 0.965 518 Q HN 0.525 nan 8.270 nan 0.000 0.480 519 H N -0.701 118.013 119.070 -0.593 0.000 2.712 519 H HA 0.151 4.708 4.556 0.000 0.000 0.226 519 H C -1.968 173.156 175.328 -0.341 0.000 1.422 519 H CA -1.491 54.282 56.048 -0.459 0.000 1.270 519 H CB 0.902 30.247 29.762 -0.696 0.000 1.891 519 H HN 0.145 nan 8.280 nan 0.000 0.518 520 P HA -0.167 nan 4.420 nan 0.000 0.219 520 P C 1.163 178.457 177.300 -0.010 0.000 1.146 520 P CA 1.053 64.000 63.100 -0.254 0.000 0.808 520 P CB 0.323 31.723 31.700 -0.499 0.000 0.779 521 N N -0.305 118.372 118.700 -0.038 0.000 2.573 521 N HA -0.127 4.613 4.740 0.000 0.000 0.187 521 N C 0.753 176.124 175.510 -0.230 0.000 1.107 521 N CA 0.651 53.624 53.050 -0.128 0.000 0.918 521 N CB -1.202 37.163 38.487 -0.202 0.000 0.966 521 N HN 0.203 nan 8.380 nan 0.000 0.448 522 F N 0.420 120.431 119.950 0.101 0.000 2.647 522 F HA 0.343 4.870 4.527 -0.000 0.000 0.300 522 F C 0.225 176.191 175.800 0.277 0.000 1.106 522 F CA -0.625 57.495 58.000 0.200 0.000 1.313 522 F CB 0.340 39.519 39.000 0.299 0.000 1.007 522 F HN -0.039 nan 8.300 nan 0.000 0.536 523 C N 0.428 119.917 119.300 0.315 0.000 2.707 523 C HA 0.735 5.195 4.460 0.000 0.000 0.313 523 C C -0.524 174.516 174.990 0.083 0.000 1.209 523 C CA -1.000 58.187 59.018 0.282 0.000 1.635 523 C CB 1.608 29.628 27.740 0.467 0.000 2.206 523 C HN 0.546 nan 8.230 nan 0.000 0.485 524 E N 1.274 121.395 120.200 -0.131 0.000 2.347 524 E HA 0.416 4.766 4.350 0.000 0.000 0.285 524 E C -3.180 173.085 176.600 -0.558 0.000 0.925 524 E CA -1.366 54.899 56.400 -0.226 0.000 0.779 524 E CB 1.749 31.367 29.700 -0.137 0.000 1.233 524 E HN 0.361 nan 8.360 nan 0.000 0.414 525 P HA -0.059 nan 4.420 nan 0.000 0.272 525 P C -0.390 176.881 177.300 -0.048 0.000 1.240 525 P CA -0.199 62.823 63.100 -0.130 0.000 0.791 525 P CB 0.694 32.342 31.700 -0.087 0.000 0.978 526 Q N 1.047 120.878 119.800 0.052 0.000 3.223 526 Q HA 0.068 4.408 4.340 0.000 0.000 0.299 526 Q C -0.608 175.565 176.000 0.288 0.000 1.385 526 Q CA 0.254 56.184 55.803 0.212 0.000 0.942 526 Q CB -0.424 28.408 28.738 0.157 0.000 1.748 526 Q HN 0.309 nan 8.270 nan 0.000 0.523 527 D N -0.022 120.429 120.400 0.086 0.000 2.732 527 D HA 0.259 4.899 4.640 0.000 0.000 0.292 527 D C -1.690 174.333 176.300 -0.462 0.000 1.135 527 D CA -0.434 53.537 54.000 -0.049 0.000 1.071 527 D CB 1.315 42.119 40.800 0.007 0.000 1.457 527 D HN 0.109 nan 8.370 nan 0.000 0.547 528 Y N 1.220 121.254 120.300 -0.444 0.000 2.362 528 Y HA 0.359 4.909 4.550 0.000 0.000 0.326 528 Y C -1.413 174.411 175.900 -0.127 0.000 1.083 528 Y CA -0.943 56.935 58.100 -0.369 0.000 1.073 528 Y CB 1.128 39.282 38.460 -0.510 0.000 1.211 528 Y HN 0.308 nan 8.280 nan 0.000 0.433 529 R N 8.023 128.627 120.500 0.174 0.000 2.320 529 R HA 0.536 4.876 4.340 0.000 0.000 0.319 529 R C -2.930 173.369 176.300 -0.001 0.000 0.969 529 R CA -1.833 54.276 56.100 0.014 0.000 0.857 529 R CB 1.271 31.504 30.300 -0.113 0.000 1.160 529 R HN 0.375 nan 8.270 nan 0.000 0.491 530 P HA -0.016 nan 4.420 nan 0.000 0.269 530 P C 0.591 177.954 177.300 0.105 0.000 1.215 530 P CA -0.173 62.890 63.100 -0.061 0.000 0.780 530 P CB 0.688 32.288 31.700 -0.165 0.000 0.898 531 M N 2.041 121.710 119.600 0.114 0.000 2.149 531 M HA -0.199 4.281 4.480 0.000 0.000 0.261 531 M C 0.708 177.217 176.300 0.349 0.000 1.064 531 M CA 1.885 57.298 55.300 0.188 0.000 1.102 531 M CB -0.259 32.423 32.600 0.136 0.000 1.369 531 M HN 0.247 nan 8.290 nan 0.000 0.408 532 N N -0.134 118.716 118.700 0.250 0.000 2.521 532 N HA -0.081 4.659 4.740 0.000 0.000 0.188 532 N C 0.052 175.698 175.510 0.226 0.000 1.146 532 N CA 0.297 53.478 53.050 0.219 0.000 0.893 532 N CB -0.729 37.849 38.487 0.150 0.000 0.975 532 N HN 0.406 nan 8.380 nan 0.000 0.451 533 H N 1.979 121.162 119.070 0.189 0.000 3.192 533 H HA -0.085 4.471 4.556 0.000 0.000 0.295 533 H C 1.194 176.661 175.328 0.232 0.000 0.943 533 H CA 0.730 56.899 56.048 0.202 0.000 1.416 533 H CB 0.560 30.470 29.762 0.245 0.000 1.434 533 H HN 0.284 nan 8.280 nan 0.000 0.565 534 E N 3.981 124.308 120.200 0.211 0.000 2.086 534 E HA -0.225 4.125 4.350 0.000 0.000 0.200 534 E C 1.655 178.384 176.600 0.216 0.000 1.012 534 E CA 1.560 58.064 56.400 0.173 0.000 0.812 534 E CB -0.053 29.676 29.700 0.048 0.000 0.743 534 E HN 0.762 nan 8.360 nan 0.000 0.453 535 A N -0.670 122.376 122.820 0.377 0.000 2.264 535 A HA -0.047 4.273 4.320 0.000 0.000 0.207 535 A C 0.491 177.762 177.584 -0.522 0.000 1.196 535 A CA 0.511 52.505 52.037 -0.072 0.000 0.778 535 A CB -0.285 18.613 19.000 -0.169 0.000 0.779 535 A HN 0.321 nan 8.150 nan 0.000 0.483 536 F N -1.322 118.587 119.950 -0.069 0.000 2.815 536 F HA 0.260 4.787 4.527 -0.000 0.000 0.335 536 F C 1.294 176.939 175.800 -0.260 0.000 1.179 536 F CA -0.653 57.158 58.000 -0.315 0.000 1.204 536 F CB 0.301 38.848 39.000 -0.756 0.000 1.050 536 F HN 0.020 nan 8.300 nan 0.000 0.510 537 K N 0.249 120.652 120.400 0.005 0.000 2.097 537 K HA -0.141 4.179 4.320 0.000 0.000 0.206 537 K C 1.167 177.767 176.600 0.001 0.000 1.049 537 K CA 1.628 57.932 56.287 0.028 0.000 0.933 537 K CB 0.007 32.525 32.500 0.030 0.000 0.717 537 K HN 0.206 nan 8.250 nan 0.000 0.442 538 D N 1.158 121.535 120.400 -0.038 0.000 2.077 538 D HA -0.135 4.505 4.640 0.000 0.000 0.196 538 D C 1.827 178.122 176.300 -0.009 0.000 0.986 538 D CA 1.297 55.281 54.000 -0.027 0.000 0.829 538 D CB -0.117 40.655 40.800 -0.046 0.000 0.983 538 D HN 0.178 nan 8.370 nan 0.000 0.453 539 E N 0.951 121.130 120.200 -0.035 0.000 2.160 539 E HA -0.124 4.226 4.350 0.000 0.000 0.195 539 E C 2.155 178.812 176.600 0.095 0.000 0.991 539 E CA 0.179 56.598 56.400 0.032 0.000 0.810 539 E CB -0.270 29.421 29.700 -0.014 0.000 0.742 539 E HN 0.233 nan 8.360 nan 0.000 0.466 540 L N 0.664 121.913 121.223 0.043 0.000 2.017 540 L HA -0.232 4.108 4.340 0.000 0.000 0.208 540 L C 2.364 179.308 176.870 0.123 0.000 1.073 540 L CA 1.561 56.517 54.840 0.193 0.000 0.745 540 L CB -0.130 42.069 42.059 0.234 0.000 0.894 540 L HN 0.099 nan 8.230 nan 0.000 0.432 541 K N -0.976 119.471 120.400 0.079 0.000 2.025 541 K HA -0.170 4.150 4.320 0.000 0.000 0.207 541 K C 1.877 178.493 176.600 0.028 0.000 1.049 541 K CA 1.930 58.248 56.287 0.051 0.000 0.933 541 K CB -0.075 32.444 32.500 0.033 0.000 0.714 541 K HN 0.263 nan 8.250 nan 0.000 0.438 542 T N 0.518 115.090 114.554 0.031 0.000 2.699 542 T HA -0.159 4.191 4.350 0.000 0.000 0.268 542 T C 1.415 176.078 174.700 -0.062 0.000 1.036 542 T CA 1.486 63.584 62.100 -0.003 0.000 1.147 542 T CB -0.292 68.592 68.868 0.027 0.000 0.862 542 T HN 0.178 nan 8.240 nan 0.000 0.446 543 F N 1.069 120.917 119.950 -0.170 0.000 2.367 543 F HA 0.140 4.667 4.527 0.000 0.000 0.298 543 F C 2.450 178.085 175.800 -0.274 0.000 1.094 543 F CA 0.592 58.407 58.000 -0.309 0.000 1.409 543 F CB -0.041 38.546 39.000 -0.689 0.000 1.064 543 F HN -0.032 nan 8.300 nan 0.000 0.528 544 R N -0.024 120.455 120.500 -0.035 0.000 2.073 544 R HA 0.186 4.526 4.340 0.000 0.000 0.229 544 R C 0.353 176.640 176.300 -0.023 0.000 1.120 544 R CA 1.469 57.572 56.100 0.006 0.000 0.967 544 R CB -0.282 30.051 30.300 0.055 0.000 0.862 544 R HN 0.153 nan 8.270 nan 0.000 0.436 545 L N 0.000 121.198 121.223 -0.041 0.000 2.949 545 L HA 0.000 4.340 4.340 0.000 0.000 0.249 545 L CA 0.000 nan 54.840 nan 0.000 0.813 545 L CB 0.000 nan 42.059 nan 0.000 0.961 545 L HN 0.000 nan 8.230 nan 0.000 0.502