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_D 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 3.968 3.960 0.013 0.000 0.244 374 G C 0.000 174.960 174.900 0.099 0.000 0.946 374 G CA 0.000 45.142 45.100 0.069 0.000 0.502 375 I N 1.355 121.990 120.570 0.109 0.000 3.001 375 I HA 0.221 4.398 4.170 0.013 0.000 0.268 375 I C 2.215 178.461 176.117 0.214 0.000 1.267 375 I CA 0.670 62.078 61.300 0.180 0.000 1.472 375 I CB -0.355 37.747 38.000 0.171 0.000 1.089 375 I HN 0.224 nan 8.210 nan 0.000 0.468 376 L N 0.813 122.132 121.223 0.160 0.000 2.083 376 L HA -0.124 4.223 4.340 0.013 0.000 0.209 376 L C 2.088 179.079 176.870 0.203 0.000 1.083 376 L CA 1.189 56.122 54.840 0.154 0.000 0.752 376 L CB -0.671 41.449 42.059 0.101 0.000 0.899 376 L HN 0.213 nan 8.230 nan 0.000 0.433 377 E N -0.076 120.243 120.200 0.198 0.000 2.489 377 E HA 0.198 4.555 4.350 0.013 0.000 0.193 377 E C 0.179 176.960 176.600 0.301 0.000 1.057 377 E CA 0.227 56.781 56.400 0.257 0.000 0.866 377 E CB 0.015 29.813 29.700 0.164 0.000 0.916 377 E HN 0.343 nan 8.360 nan 0.000 0.500 378 L N 1.133 122.482 121.223 0.210 0.000 2.344 378 L HA 0.438 4.786 4.340 0.013 0.000 0.272 378 L C 0.781 177.499 176.870 -0.253 0.000 1.035 378 L CA -1.121 53.725 54.840 0.010 0.000 0.807 378 L CB 1.113 43.234 42.059 0.103 0.000 1.237 378 L HN 0.000 nan 8.230 nan 0.000 0.442 379 I N -1.292 118.891 120.570 -0.645 0.000 3.211 379 I HA 0.306 4.483 4.170 0.013 0.000 0.297 379 I C 1.543 177.269 176.117 -0.651 0.000 1.095 379 I CA -0.187 60.568 61.300 -0.908 0.000 1.239 379 I CB 0.430 37.908 38.000 -0.870 0.000 1.455 379 I HN 0.695 nan 8.210 nan 0.000 0.630 380 G N 1.956 110.438 108.800 -0.530 0.000 2.597 380 G HA2 -0.367 3.601 3.960 0.013 0.000 0.222 380 G HA3 -0.367 3.601 3.960 0.013 0.000 0.222 380 G C 0.846 175.285 174.900 -0.768 0.000 1.135 380 G CA 1.515 46.294 45.100 -0.536 0.000 0.759 380 G HN 0.981 nan 8.290 nan 0.000 0.595 381 D N -1.980 118.074 120.400 -0.576 0.000 2.342 381 D HA 0.106 4.754 4.640 0.013 0.000 0.221 381 D C 0.474 176.604 176.300 -0.283 0.000 1.101 381 D CA -0.856 52.884 54.000 -0.433 0.000 0.837 381 D CB -0.525 40.112 40.800 -0.272 0.000 0.938 381 D HN 0.462 nan 8.370 nan 0.000 0.508 382 Y N -0.212 119.986 120.300 -0.170 0.000 4.538 382 Y HA -0.339 4.214 4.550 0.005 0.000 0.225 382 Y C 1.966 177.802 175.900 -0.108 0.000 1.074 382 Y CA 0.615 58.642 58.100 -0.122 0.000 1.942 382 Y CB -2.755 35.648 38.460 -0.095 0.000 1.618 382 Y HN 0.306 nan 8.280 nan 0.000 0.642 383 S N -0.473 115.187 115.700 -0.067 0.000 2.414 383 S HA 0.076 4.554 4.470 0.013 0.000 0.227 383 S C 0.710 175.279 174.600 -0.053 0.000 1.022 383 S CA 0.962 59.129 58.200 -0.054 0.000 0.958 383 S CB 0.391 63.540 63.200 -0.085 0.000 0.797 383 S HN 0.595 nan 8.310 nan 0.000 0.493 384 K N -0.762 119.583 120.400 -0.092 0.000 2.617 384 K HA 0.716 5.043 4.320 0.013 0.000 0.293 384 K C -1.137 175.393 176.600 -0.116 0.000 1.034 384 K CA -0.770 55.472 56.287 -0.075 0.000 0.884 384 K CB 0.918 33.379 32.500 -0.065 0.000 1.541 384 K HN 0.069 nan 8.250 nan 0.000 0.409 385 A N 0.723 123.511 122.820 -0.053 0.000 2.313 385 A HA 0.538 4.866 4.320 0.013 0.000 0.261 385 A C -0.698 176.856 177.584 -0.050 0.000 1.090 385 A CA -0.467 51.563 52.037 -0.012 0.000 0.807 385 A CB -0.305 18.736 19.000 0.069 0.000 1.055 385 A HN 0.448 nan 8.150 nan 0.000 0.492 386 F N 0.570 120.527 119.950 0.012 0.000 2.529 386 F HA 0.118 4.653 4.527 0.014 0.000 0.365 386 F C 1.359 177.204 175.800 0.074 0.000 1.102 386 F CA 0.227 58.249 58.000 0.038 0.000 1.271 386 F CB 0.731 39.759 39.000 0.047 0.000 1.120 386 F HN 0.559 nan 8.300 nan 0.000 0.579 387 L N 4.308 125.670 121.223 0.232 0.000 2.072 387 L HA 0.060 4.407 4.340 0.013 0.000 0.205 387 L C 0.422 177.299 176.870 0.011 0.000 1.079 387 L CA 1.587 56.480 54.840 0.089 0.000 0.752 387 L CB -0.304 41.754 42.059 -0.002 0.000 0.906 387 L HN 0.369 nan 8.230 nan 0.000 0.436 388 L N 0.546 121.772 121.223 0.005 0.000 2.395 388 L HA 0.207 4.554 4.340 0.013 0.000 0.269 388 L C 0.428 177.284 176.870 -0.023 0.000 1.133 388 L CA -0.349 54.361 54.840 -0.216 0.000 0.812 388 L CB 0.418 42.107 42.059 -0.616 0.000 1.125 388 L HN 0.168 nan 8.230 nan 0.000 0.452 389 Q N 1.230 121.010 119.800 -0.034 0.000 2.364 389 Q HA 0.186 4.534 4.340 0.013 0.000 0.267 389 Q C -0.057 175.949 176.000 0.009 0.000 0.999 389 Q CA 0.054 55.870 55.803 0.022 0.000 0.886 389 Q CB 1.182 29.939 28.738 0.033 0.000 1.243 389 Q HN 0.735 nan 8.270 nan 0.000 0.415 390 T N -1.992 112.588 114.554 0.042 0.000 2.927 390 T HA 0.765 5.122 4.350 0.013 0.000 0.286 390 T C -0.176 174.552 174.700 0.048 0.000 1.040 390 T CA -0.847 61.287 62.100 0.057 0.000 1.010 390 T CB 1.403 70.311 68.868 0.066 0.000 1.177 390 T HN 0.453 nan 8.240 nan 0.000 0.546 391 V N -2.118 117.836 119.914 0.067 0.000 3.130 391 V HA 0.635 4.762 4.120 0.013 0.000 0.310 391 V C -1.229 174.863 176.094 -0.004 0.000 1.158 391 V CA -1.307 61.010 62.300 0.028 0.000 1.029 391 V CB 1.703 33.539 31.823 0.022 0.000 1.057 391 V HN 0.861 nan 8.190 nan 0.000 0.436 392 D N 1.752 122.116 120.400 -0.060 0.000 2.458 392 D HA 0.550 5.197 4.640 0.013 0.000 0.243 392 D C 0.351 176.457 176.300 -0.323 0.000 1.146 392 D CA 1.286 55.209 54.000 -0.130 0.000 0.877 392 D CB 1.346 42.086 40.800 -0.100 0.000 1.176 392 D HN 1.141 nan 8.370 nan 0.000 0.461 393 G N 0.686 109.156 108.800 -0.551 0.000 2.680 393 G HA2 0.256 4.224 3.960 0.013 0.000 0.290 393 G HA3 0.256 4.224 3.960 0.013 0.000 0.290 393 G C 0.660 175.155 174.900 -0.675 0.000 1.355 393 G CA -0.640 43.712 45.100 -1.246 0.000 0.903 393 G HN 0.347 nan 8.290 nan 0.000 0.474 394 K N -0.624 119.436 120.400 -0.567 0.000 1.991 394 K HA -0.110 4.217 4.320 0.013 0.000 0.212 394 K C 0.257 176.704 176.600 -0.255 0.000 1.049 394 K CA 0.913 56.984 56.287 -0.360 0.000 0.932 394 K CB -0.284 31.943 32.500 -0.454 0.000 0.717 394 K HN 0.540 nan 8.250 nan 0.000 0.441 395 H N 1.688 120.872 119.070 0.189 0.000 2.944 395 H HA 0.014 4.577 4.556 0.012 0.000 0.278 395 H C 0.905 176.346 175.328 0.189 0.000 1.083 395 H CA -0.103 56.058 56.048 0.189 0.000 1.479 395 H CB 1.538 31.417 29.762 0.196 0.000 1.486 395 H HN 0.327 nan 8.280 nan 0.000 0.493 396 Q N 1.960 121.871 119.800 0.185 0.000 2.291 396 Q HA -0.108 4.240 4.340 0.013 0.000 0.206 396 Q C 1.195 177.266 176.000 0.119 0.000 0.976 396 Q CA 0.966 56.842 55.803 0.123 0.000 0.875 396 Q CB 0.043 28.826 28.738 0.076 0.000 0.927 396 Q HN 0.751 nan 8.270 nan 0.000 0.450 397 D N -0.795 119.683 120.400 0.129 0.000 2.355 397 D HA -0.036 4.612 4.640 0.013 0.000 0.218 397 D C 0.526 176.857 176.300 0.052 0.000 1.004 397 D CA 0.152 54.201 54.000 0.082 0.000 0.880 397 D CB 0.182 41.021 40.800 0.065 0.000 0.911 397 D HN 0.171 nan 8.370 nan 0.000 0.528 398 L N -0.104 121.168 121.223 0.083 0.000 2.319 398 L HA 0.417 4.764 4.340 0.013 0.000 0.267 398 L C 0.229 177.078 176.870 -0.034 0.000 1.011 398 L CA -1.165 53.660 54.840 -0.025 0.000 0.818 398 L CB 1.953 43.955 42.059 -0.095 0.000 1.316 398 L HN -0.344 nan 8.230 nan 0.000 0.432 399 K N 1.364 121.636 120.400 -0.213 0.000 2.159 399 K HA 0.485 4.813 4.320 0.013 0.000 0.266 399 K C -1.296 175.284 176.600 -0.033 0.000 0.975 399 K CA -0.442 55.733 56.287 -0.187 0.000 0.865 399 K CB 1.626 33.730 32.500 -0.659 0.000 1.087 399 K HN 0.268 nan 8.250 nan 0.000 0.446 400 Y N 1.800 122.133 120.300 0.054 0.000 2.468 400 Y HA 0.511 5.068 4.550 0.012 0.000 0.342 400 Y C 0.658 176.601 175.900 0.071 0.000 1.021 400 Y CA -1.060 57.096 58.100 0.093 0.000 1.079 400 Y CB 1.416 39.910 38.460 0.056 0.000 1.226 400 Y HN 0.430 nan 8.280 nan 0.000 0.460 401 I N -0.933 119.744 120.570 0.177 0.000 2.892 401 I HA 0.816 4.994 4.170 0.013 0.000 0.306 401 I C -0.373 175.778 176.117 0.057 0.000 1.078 401 I CA -1.058 60.260 61.300 0.029 0.000 1.032 401 I CB 2.316 40.214 38.000 -0.169 0.000 1.229 401 I HN 0.536 nan 8.210 nan 0.000 0.435 402 S N 2.176 117.892 115.700 0.026 0.000 2.669 402 S HA 0.532 5.010 4.470 0.013 0.000 0.270 402 S C -2.048 172.587 174.600 0.059 0.000 1.225 402 S CA -1.127 57.102 58.200 0.049 0.000 0.991 402 S CB 1.206 64.428 63.200 0.036 0.000 0.987 402 S HN 0.580 nan 8.310 nan 0.000 0.552 403 P HA -0.106 nan 4.420 nan 0.000 0.216 403 P C 1.446 178.812 177.300 0.110 0.000 1.150 403 P CA 1.265 64.518 63.100 0.255 0.000 0.837 403 P CB 0.034 31.887 31.700 0.255 0.000 0.786 404 E N -0.894 119.349 120.200 0.070 0.000 2.085 404 E HA -0.171 4.187 4.350 0.013 0.000 0.194 404 E C 1.468 178.026 176.600 -0.070 0.000 0.994 404 E CA 1.735 58.129 56.400 -0.009 0.000 0.801 404 E CB -0.407 29.308 29.700 0.025 0.000 0.743 404 E HN 0.124 nan 8.360 nan 0.000 0.453 405 T N 0.672 115.202 114.554 -0.040 0.000 2.867 405 T HA -0.151 4.207 4.350 0.013 0.000 0.268 405 T C 1.640 176.273 174.700 -0.111 0.000 1.057 405 T CA 1.302 63.373 62.100 -0.048 0.000 1.136 405 T CB -0.182 68.635 68.868 -0.084 0.000 0.874 405 T HN 0.178 nan 8.240 nan 0.000 0.466 406 M N 1.113 120.631 119.600 -0.137 0.000 2.159 406 M HA -0.022 4.465 4.480 0.013 0.000 0.263 406 M C 2.024 178.160 176.300 -0.274 0.000 1.063 406 M CA 1.347 56.518 55.300 -0.214 0.000 1.110 406 M CB -0.520 31.973 32.600 -0.178 0.000 1.374 406 M HN 0.035 nan 8.290 nan 0.000 0.411 407 V N 0.282 120.006 119.914 -0.318 0.000 2.358 407 V HA -0.194 3.934 4.120 0.013 0.000 0.246 407 V C 2.558 178.422 176.094 -0.384 0.000 1.047 407 V CA 1.666 63.615 62.300 -0.585 0.000 1.035 407 V CB -1.516 29.808 31.823 -0.831 0.000 0.658 407 V HN 0.631 nan 8.190 nan 0.000 0.452 408 A N -0.123 122.567 122.820 -0.217 0.000 1.908 408 A HA -0.222 4.106 4.320 0.013 0.000 0.218 408 A C 2.164 179.699 177.584 -0.082 0.000 1.181 408 A CA 2.183 54.136 52.037 -0.140 0.000 0.627 408 A CB -0.591 18.382 19.000 -0.044 0.000 0.818 408 A HN 0.448 nan 8.150 nan 0.000 0.445 409 L N -0.379 120.837 121.223 -0.011 0.000 2.046 409 L HA -0.059 4.288 4.340 0.013 0.000 0.208 409 L C 2.250 178.981 176.870 -0.231 0.000 1.077 409 L CA 1.626 56.419 54.840 -0.077 0.000 0.747 409 L CB -0.494 41.321 42.059 -0.406 0.000 0.896 409 L HN 0.393 nan 8.230 nan 0.000 0.432 410 L N -0.791 120.281 121.223 -0.250 0.000 2.201 410 L HA -0.143 4.205 4.340 0.013 0.000 0.212 410 L C 1.853 178.783 176.870 0.099 0.000 1.105 410 L CA 1.525 56.345 54.840 -0.034 0.000 0.775 410 L CB -0.802 41.197 42.059 -0.099 0.000 0.913 410 L HN 0.495 nan 8.230 nan 0.000 0.440 411 T N -3.699 110.856 114.554 0.002 0.000 3.235 411 T HA 0.297 4.655 4.350 0.013 0.000 0.251 411 T C 1.308 176.029 174.700 0.036 0.000 1.060 411 T CA 0.280 62.419 62.100 0.065 0.000 0.949 411 T CB 0.370 69.258 68.868 0.034 0.000 1.020 411 T HN 0.438 nan 8.240 nan 0.000 0.564 412 G N 2.240 111.072 108.800 0.053 0.000 2.148 412 G HA2 -0.285 3.683 3.960 0.013 0.000 0.254 412 G HA3 -0.285 3.683 3.960 0.013 0.000 0.254 412 G C 0.915 175.777 174.900 -0.062 0.000 0.981 412 G CA 0.193 45.322 45.100 0.049 0.000 0.670 412 G HN 0.482 nan 8.290 nan 0.000 0.528 413 K N -0.593 119.672 120.400 -0.226 0.000 2.515 413 K HA 0.107 4.434 4.320 0.013 0.000 0.196 413 K C 0.922 177.087 176.600 -0.725 0.000 1.038 413 K CA 0.818 56.797 56.287 -0.513 0.000 0.967 413 K CB -0.179 31.869 32.500 -0.754 0.000 0.780 413 K HN 0.564 nan 8.250 nan 0.000 0.483 414 F N -0.197 119.751 119.950 -0.004 0.000 2.791 414 F HA 0.090 4.623 4.527 0.011 0.000 0.316 414 F C 1.629 177.456 175.800 0.046 0.000 1.134 414 F CA -0.386 57.621 58.000 0.011 0.000 1.222 414 F CB -0.015 38.978 39.000 -0.011 0.000 1.034 414 F HN -0.126 nan 8.300 nan 0.000 0.516 415 S N 0.380 116.170 115.700 0.149 0.000 2.400 415 S HA -0.240 4.238 4.470 0.013 0.000 0.232 415 S C 1.813 176.479 174.600 0.110 0.000 1.025 415 S CA 1.655 59.936 58.200 0.135 0.000 0.993 415 S CB -0.601 62.652 63.200 0.089 0.000 0.808 415 S HN 0.550 nan 8.310 nan 0.000 0.478 416 N N 1.890 120.645 118.700 0.093 0.000 2.354 416 N HA 0.052 4.800 4.740 0.013 0.000 0.179 416 N C 1.660 177.224 175.510 0.089 0.000 1.021 416 N CA 1.095 54.190 53.050 0.075 0.000 0.887 416 N CB -0.379 38.141 38.487 0.055 0.000 0.974 416 N HN 0.535 nan 8.380 nan 0.000 0.437 417 I N 0.478 121.124 120.570 0.126 0.000 2.947 417 I HA 0.054 4.232 4.170 0.013 0.000 0.263 417 I C 0.260 176.448 176.117 0.118 0.000 1.130 417 I CA 0.180 61.551 61.300 0.118 0.000 1.448 417 I CB 0.197 38.283 38.000 0.142 0.000 1.222 417 I HN -0.203 nan 8.210 nan 0.000 0.453 418 V N 2.503 122.513 119.914 0.160 0.000 2.408 418 V HA -0.014 4.114 4.120 0.013 0.000 0.267 418 V C 0.655 176.845 176.094 0.161 0.000 1.047 418 V CA 0.257 62.656 62.300 0.164 0.000 0.937 418 V CB 1.091 33.042 31.823 0.214 0.000 0.999 418 V HN 0.249 nan 8.190 nan 0.000 0.472 419 D N 4.017 124.489 120.400 0.120 0.000 2.137 419 D HA 0.034 4.681 4.640 0.013 0.000 0.202 419 D C 0.651 176.998 176.300 0.077 0.000 0.970 419 D CA 1.302 55.355 54.000 0.088 0.000 0.837 419 D CB 0.395 41.232 40.800 0.061 0.000 0.981 419 D HN 0.565 nan 8.370 nan 0.000 0.475 420 K N -1.034 119.424 120.400 0.096 0.000 2.546 420 K HA 0.367 4.694 4.320 0.013 0.000 0.264 420 K C -1.505 175.171 176.600 0.127 0.000 0.937 420 K CA -0.851 55.453 56.287 0.028 0.000 0.833 420 K CB 2.375 34.873 32.500 -0.002 0.000 1.378 420 K HN 0.053 nan 8.250 nan 0.000 0.432 421 F N -1.204 118.772 119.950 0.044 0.000 2.578 421 F HA 0.741 5.275 4.527 0.012 0.000 0.311 421 F C -1.219 174.579 175.800 -0.003 0.000 1.094 421 F CA -1.187 56.826 58.000 0.021 0.000 0.923 421 F CB 1.217 40.223 39.000 0.010 0.000 1.230 421 F HN 0.064 nan 8.300 nan 0.000 0.450 422 V N 4.234 124.236 119.914 0.148 0.000 2.540 422 V HA 0.453 4.581 4.120 0.013 0.000 0.302 422 V C -0.229 175.863 176.094 -0.003 0.000 1.035 422 V CA -0.779 61.534 62.300 0.022 0.000 0.873 422 V CB 1.935 33.724 31.823 -0.056 0.000 0.992 422 V HN 0.759 nan 8.190 nan 0.000 0.428 423 I N 4.674 125.250 120.570 0.009 0.000 2.312 423 I HA 0.367 4.545 4.170 0.013 0.000 0.290 423 I C -0.461 175.549 176.117 -0.178 0.000 1.008 423 I CA -0.644 60.630 61.300 -0.044 0.000 1.226 423 I CB 1.726 39.765 38.000 0.064 0.000 1.371 423 I HN 0.282 nan 8.210 nan 0.000 0.468 424 V N 5.413 125.121 119.914 -0.344 0.000 2.318 424 V HA 0.146 4.273 4.120 0.013 0.000 0.271 424 V C 0.083 175.957 176.094 -0.368 0.000 1.030 424 V CA -0.510 61.542 62.300 -0.412 0.000 0.844 424 V CB 1.174 32.614 31.823 -0.639 0.000 1.015 424 V HN 0.619 nan 8.190 nan 0.000 0.460 425 D N 3.860 124.031 120.400 -0.381 0.000 2.336 425 D HA 0.138 4.785 4.640 0.013 0.000 0.249 425 D C 0.597 176.666 176.300 -0.385 0.000 1.213 425 D CA -0.230 53.449 54.000 -0.535 0.000 0.870 425 D CB 1.389 42.055 40.800 -0.223 0.000 1.076 425 D HN 0.609 nan 8.370 nan 0.000 0.483 426 C N 4.555 123.655 119.300 -0.332 0.000 2.673 426 C HA 0.202 4.670 4.460 0.013 0.000 0.274 426 C C 1.328 176.192 174.990 -0.211 0.000 1.276 426 C CA -0.487 58.425 59.018 -0.177 0.000 1.701 426 C CB -1.296 26.411 27.740 -0.056 0.000 1.836 426 C HN 0.435 nan 8.230 nan 0.000 0.596 427 R N -0.032 120.291 120.500 -0.294 0.000 2.652 427 R HA 0.298 4.645 4.340 0.013 0.000 0.271 427 R C -0.545 175.530 176.300 -0.376 0.000 1.129 427 R CA -0.254 55.600 56.100 -0.410 0.000 1.200 427 R CB 0.247 30.335 30.300 -0.353 0.000 1.146 427 R HN 0.238 nan 8.270 nan 0.000 0.581 428 Y N 0.466 120.511 120.300 -0.425 0.000 2.326 428 Y HA 0.108 4.666 4.550 0.013 0.000 0.333 428 Y C -1.353 174.150 175.900 -0.662 0.000 1.240 428 Y CA -2.534 55.165 58.100 -0.668 0.000 1.365 428 Y CB -0.249 37.780 38.460 -0.718 0.000 1.289 428 Y HN 0.451 nan 8.280 nan 0.000 0.548 429 P HA -0.271 nan 4.420 nan 0.000 0.217 429 P C 1.313 178.531 177.300 -0.136 0.000 1.158 429 P CA 2.421 65.366 63.100 -0.258 0.000 0.887 429 P CB -0.235 31.330 31.700 -0.225 0.000 0.792 430 Y N -0.324 119.871 120.300 -0.174 0.000 2.274 430 Y HA -0.084 4.474 4.550 0.013 0.000 0.290 430 Y C 1.870 177.575 175.900 -0.325 0.000 1.145 430 Y CA 0.963 58.909 58.100 -0.257 0.000 1.203 430 Y CB -1.594 36.661 38.460 -0.342 0.000 0.984 430 Y HN 0.034 nan 8.280 nan 0.000 0.533 431 E N -0.137 119.609 120.200 -0.756 0.000 2.047 431 E HA -0.202 4.156 4.350 0.013 0.000 0.191 431 E C 1.876 178.303 176.600 -0.288 0.000 0.987 431 E CA 1.343 57.437 56.400 -0.510 0.000 0.799 431 E CB -0.513 28.861 29.700 -0.544 0.000 0.752 431 E HN 0.609 nan 8.360 nan 0.000 0.449 432 Y N 2.143 122.229 120.300 -0.357 0.000 2.128 432 Y HA -0.249 4.308 4.550 0.012 0.000 0.284 432 Y C 1.903 177.765 175.900 -0.063 0.000 1.154 432 Y CA 1.895 59.852 58.100 -0.239 0.000 1.149 432 Y CB -0.002 38.298 38.460 -0.267 0.000 0.976 432 Y HN -0.019 nan 8.280 nan 0.000 0.505 433 E N -0.758 119.451 120.200 0.016 0.000 2.204 433 E HA -0.140 4.218 4.350 0.013 0.000 0.195 433 E C 2.126 178.660 176.600 -0.110 0.000 0.990 433 E CA 0.813 57.205 56.400 -0.014 0.000 0.821 433 E CB -0.410 29.318 29.700 0.047 0.000 0.750 433 E HN 0.626 nan 8.360 nan 0.000 0.477 434 G N 0.141 108.840 108.800 -0.168 0.000 2.920 434 G HA2 0.236 4.203 3.960 0.013 0.000 0.208 434 G HA3 0.236 4.203 3.960 0.013 0.000 0.208 434 G C 0.405 175.184 174.900 -0.201 0.000 1.159 434 G CA 0.346 45.347 45.100 -0.166 0.000 0.784 434 G HN 0.342 nan 8.290 nan 0.000 0.535 435 G N 0.365 108.974 108.800 -0.318 0.000 2.380 435 G HA2 0.389 4.357 3.960 0.013 0.000 0.250 435 G HA3 0.389 4.357 3.960 0.013 0.000 0.250 435 G C -0.880 173.635 174.900 -0.641 0.000 1.578 435 G CA -0.417 44.444 45.100 -0.398 0.000 0.974 435 G HN 0.769 nan 8.290 nan 0.000 0.680 436 H N 0.872 119.678 119.070 -0.439 0.000 2.960 436 H HA 0.680 5.243 4.556 0.012 0.000 0.338 436 H C -0.369 174.981 175.328 0.038 0.000 1.261 436 H CA -1.151 54.633 56.048 -0.439 0.000 1.136 436 H CB 1.549 30.916 29.762 -0.659 0.000 1.875 436 H HN 0.453 nan 8.280 nan 0.000 0.550 437 I N 1.484 122.251 120.570 0.328 0.000 2.634 437 I HA 0.046 4.224 4.170 0.013 0.000 0.284 437 I C 0.548 176.849 176.117 0.308 0.000 1.124 437 I CA -0.268 61.199 61.300 0.279 0.000 1.417 437 I CB 0.545 38.552 38.000 0.012 0.000 1.396 437 I HN 0.281 nan 8.210 nan 0.000 0.571 438 K N 3.598 124.163 120.400 0.274 0.000 2.451 438 K HA 0.051 4.378 4.320 0.013 0.000 0.280 438 K C 0.929 177.669 176.600 0.233 0.000 1.020 438 K CA 1.064 57.498 56.287 0.245 0.000 1.008 438 K CB 0.297 32.935 32.500 0.230 0.000 0.917 438 K HN 0.997 nan 8.250 nan 0.000 0.478 439 T N -1.902 112.774 114.554 0.202 0.000 7.058 439 T HA -0.251 4.107 4.350 0.013 0.000 0.289 439 T C 0.386 175.147 174.700 0.102 0.000 2.142 439 T CA 0.502 62.684 62.100 0.136 0.000 3.531 439 T CB -1.612 67.329 68.868 0.121 0.000 1.423 439 T HN 0.767 nan 8.240 nan 0.000 1.040 440 A N 1.523 124.427 122.820 0.140 0.000 2.531 440 A HA 0.577 4.904 4.320 0.013 0.000 0.236 440 A C 0.834 178.411 177.584 -0.011 0.000 1.062 440 A CA 0.113 52.197 52.037 0.078 0.000 0.760 440 A CB 0.215 19.317 19.000 0.171 0.000 0.995 440 A HN 1.893 nan 8.150 nan 0.000 0.501 441 V N 1.189 120.991 119.914 -0.186 0.000 2.581 441 V HA 0.481 4.608 4.120 0.013 0.000 0.303 441 V C 0.088 175.832 176.094 -0.584 0.000 1.041 441 V CA -0.998 61.055 62.300 -0.412 0.000 0.907 441 V CB 1.574 33.014 31.823 -0.638 0.000 0.994 441 V HN 0.886 nan 8.190 nan 0.000 0.442 442 N N 3.858 122.011 118.700 -0.912 0.000 2.420 442 N HA 0.488 5.236 4.740 0.013 0.000 0.249 442 N C -1.022 174.153 175.510 -0.558 0.000 1.033 442 N CA -0.551 51.930 53.050 -0.949 0.000 0.944 442 N CB 0.720 38.266 38.487 -1.570 0.000 1.113 442 N HN 0.786 nan 8.380 nan 0.000 0.502 443 L N 6.599 127.592 121.223 -0.384 0.000 2.488 443 L HA 0.349 4.696 4.340 0.013 0.000 0.250 443 L C -1.592 175.220 176.870 -0.096 0.000 1.280 443 L CA -1.318 53.391 54.840 -0.218 0.000 0.929 443 L CB 1.596 43.534 42.059 -0.202 0.000 1.200 443 L HN 0.456 nan 8.230 nan 0.000 0.495 444 P HA -0.100 nan 4.420 nan 0.000 0.217 444 P C 0.496 177.873 177.300 0.129 0.000 1.151 444 P CA 0.944 64.099 63.100 0.091 0.000 0.828 444 P CB 0.633 32.462 31.700 0.215 0.000 0.788 445 L N 0.305 121.589 121.223 0.103 0.000 2.334 445 L HA 0.208 4.556 4.340 0.013 0.000 0.277 445 L C 1.938 178.781 176.870 -0.045 0.000 1.075 445 L CA -0.566 54.286 54.840 0.020 0.000 0.804 445 L CB 0.681 42.742 42.059 0.004 0.000 1.174 445 L HN -0.147 nan 8.230 nan 0.000 0.438 446 E N 1.915 122.005 120.200 -0.184 0.000 2.118 446 E HA -0.252 4.106 4.350 0.013 0.000 0.195 446 E C 1.955 178.526 176.600 -0.048 0.000 0.992 446 E CA 1.528 57.705 56.400 -0.372 0.000 0.804 446 E CB -0.026 29.037 29.700 -1.062 0.000 0.741 446 E HN 0.589 nan 8.360 nan 0.000 0.458 447 R N 1.220 121.704 120.500 -0.026 0.000 2.096 447 R HA -0.133 4.215 4.340 0.013 0.000 0.235 447 R C 1.460 177.819 176.300 0.098 0.000 1.127 447 R CA 1.702 57.843 56.100 0.069 0.000 0.968 447 R CB -0.256 30.060 30.300 0.027 0.000 0.861 447 R HN 0.044 nan 8.270 nan 0.000 0.440 448 D N 1.503 121.944 120.400 0.069 0.000 2.097 448 D HA -0.099 4.549 4.640 0.013 0.000 0.197 448 D C 2.086 178.465 176.300 0.132 0.000 0.984 448 D CA 1.769 55.817 54.000 0.080 0.000 0.826 448 D CB -0.293 40.527 40.800 0.033 0.000 0.973 448 D HN 0.422 nan 8.370 nan 0.000 0.460 449 A N 1.136 124.039 122.820 0.140 0.000 1.877 449 A HA -0.232 4.096 4.320 0.013 0.000 0.216 449 A C 2.140 179.889 177.584 0.275 0.000 1.186 449 A CA 1.945 54.104 52.037 0.203 0.000 0.620 449 A CB -0.661 18.490 19.000 0.252 0.000 0.822 449 A HN 0.285 nan 8.150 nan 0.000 0.443 450 E N -0.410 119.983 120.200 0.322 0.000 2.077 450 E HA -0.183 4.175 4.350 0.013 0.000 0.193 450 E C 2.206 178.915 176.600 0.182 0.000 0.989 450 E CA 1.420 57.981 56.400 0.269 0.000 0.800 450 E CB -0.205 29.688 29.700 0.321 0.000 0.746 450 E HN 0.562 nan 8.360 nan 0.000 0.452 451 S N -0.636 115.165 115.700 0.168 0.000 2.348 451 S HA -0.185 4.293 4.470 0.013 0.000 0.221 451 S C 1.752 176.424 174.600 0.119 0.000 1.033 451 S CA 1.268 59.539 58.200 0.119 0.000 1.010 451 S CB -0.527 62.738 63.200 0.108 0.000 0.891 451 S HN 0.483 nan 8.310 nan 0.000 0.442 452 F N 1.348 121.313 119.950 0.025 0.000 2.234 452 F HA 0.167 4.701 4.527 0.012 0.000 0.299 452 F C 1.694 177.500 175.800 0.009 0.000 1.087 452 F CA 1.306 59.307 58.000 0.001 0.000 1.340 452 F CB -0.047 38.939 39.000 -0.024 0.000 1.031 452 F HN 0.211 nan 8.300 nan 0.000 0.500 453 L N -1.045 120.318 121.223 0.233 0.000 2.357 453 L HA 0.051 4.398 4.340 0.013 0.000 0.211 453 L C 1.682 178.679 176.870 0.212 0.000 1.075 453 L CA 0.437 55.397 54.840 0.200 0.000 0.830 453 L CB -0.070 42.094 42.059 0.174 0.000 0.996 453 L HN 0.115 nan 8.230 nan 0.000 0.467 454 L N -1.059 120.238 121.223 0.123 0.000 2.672 454 L HA 0.095 4.443 4.340 0.013 0.000 0.236 454 L C 2.222 179.056 176.870 -0.061 0.000 1.092 454 L CA 0.104 54.961 54.840 0.029 0.000 0.887 454 L CB 0.092 42.204 42.059 0.089 0.000 1.168 454 L HN 0.095 nan 8.230 nan 0.000 0.502 455 K N 0.321 120.700 120.400 -0.035 0.000 2.147 455 K HA -0.093 4.234 4.320 0.013 0.000 0.205 455 K C 0.783 177.320 176.600 -0.105 0.000 1.049 455 K CA 1.085 57.342 56.287 -0.050 0.000 0.936 455 K CB 0.216 32.700 32.500 -0.027 0.000 0.722 455 K HN 0.072 nan 8.250 nan 0.000 0.446 456 S N 1.127 116.737 115.700 -0.149 0.000 2.293 456 S HA 0.319 4.797 4.470 0.013 0.000 0.154 456 S C -2.773 171.688 174.600 -0.232 0.000 1.602 456 S CA -1.494 56.595 58.200 -0.184 0.000 1.260 456 S CB 0.879 63.984 63.200 -0.158 0.000 1.270 456 S HN 0.013 nan 8.310 nan 0.000 0.416 457 P HA -0.020 nan 4.420 nan 0.000 0.257 457 P C -0.286 176.874 177.300 -0.234 0.000 1.153 457 P CA 0.116 62.948 63.100 -0.448 0.000 0.762 457 P CB 0.110 31.157 31.700 -1.088 0.000 0.743 458 I N 2.893 123.432 120.570 -0.051 0.000 2.455 458 I HA 0.085 4.263 4.170 0.013 0.000 0.303 458 I C 1.133 177.252 176.117 0.004 0.000 1.180 458 I CA -0.218 61.087 61.300 0.009 0.000 1.469 458 I CB -1.229 36.851 38.000 0.133 0.000 1.480 458 I HN 0.330 nan 8.210 nan 0.000 0.669 459 A N 9.107 131.898 122.820 -0.049 0.000 2.386 459 A HA 0.518 4.846 4.320 0.013 0.000 0.248 459 A C -2.130 175.457 177.584 0.004 0.000 1.082 459 A CA -0.844 51.178 52.037 -0.024 0.000 0.789 459 A CB -0.328 18.654 19.000 -0.030 0.000 1.025 459 A HN 0.421 nan 8.150 nan 0.000 0.490 460 P HA 0.296 nan 4.420 nan 0.000 0.279 460 P C 0.257 177.564 177.300 0.011 0.000 1.239 460 P CA -0.553 62.561 63.100 0.022 0.000 0.789 460 P CB 0.771 32.486 31.700 0.025 0.000 0.933 461 C N 0.399 119.707 119.300 0.013 0.000 2.446 461 C HA -0.016 4.451 4.460 0.013 0.000 0.277 461 C C 1.143 176.139 174.990 0.009 0.000 1.275 461 C CA 1.091 60.114 59.018 0.008 0.000 1.727 461 C CB -0.739 27.006 27.740 0.009 0.000 2.010 461 C HN 0.536 nan 8.230 nan 0.000 0.486 462 S N 0.996 116.706 115.700 0.015 0.000 2.437 462 S HA 0.297 4.775 4.470 0.013 0.000 0.305 462 S C 0.556 175.163 174.600 0.012 0.000 1.109 462 S CA -0.447 57.762 58.200 0.014 0.000 1.099 462 S CB 1.270 64.481 63.200 0.020 0.000 1.004 462 S HN 0.251 nan 8.310 nan 0.000 0.475 463 L N 3.053 124.280 121.223 0.006 0.000 2.353 463 L HA -0.074 4.274 4.340 0.013 0.000 0.220 463 L C 1.264 178.134 176.870 0.000 0.000 1.133 463 L CA 1.739 56.579 54.840 -0.000 0.000 0.798 463 L CB -0.672 41.384 42.059 -0.005 0.000 0.922 463 L HN 0.737 nan 8.230 nan 0.000 0.445 464 D N -1.590 118.814 120.400 0.007 0.000 2.349 464 D HA -0.012 4.636 4.640 0.013 0.000 0.214 464 D C 0.528 176.838 176.300 0.017 0.000 1.063 464 D CA -0.033 53.972 54.000 0.009 0.000 0.847 464 D CB 0.610 41.416 40.800 0.011 0.000 0.933 464 D HN 0.240 nan 8.370 nan 0.000 0.513 465 K N 0.742 121.156 120.400 0.023 0.000 2.123 465 K HA 0.490 4.818 4.320 0.013 0.000 0.248 465 K C 0.216 176.839 176.600 0.039 0.000 0.969 465 K CA -0.697 55.613 56.287 0.038 0.000 0.882 465 K CB 2.103 34.631 32.500 0.046 0.000 1.080 465 K HN -0.141 nan 8.250 nan 0.000 0.441 466 R N 0.428 120.961 120.500 0.055 0.000 2.643 466 R HA 0.470 4.817 4.340 0.013 0.000 0.272 466 R C -0.684 175.673 176.300 0.094 0.000 0.995 466 R CA -0.912 55.224 56.100 0.060 0.000 1.032 466 R CB 1.243 31.576 30.300 0.055 0.000 1.126 466 R HN 0.187 nan 8.270 nan 0.000 0.505 467 V N 3.678 123.658 119.914 0.110 0.000 2.448 467 V HA 0.453 4.580 4.120 0.013 0.000 0.295 467 V C -0.159 176.053 176.094 0.197 0.000 1.025 467 V CA -0.542 61.856 62.300 0.163 0.000 0.859 467 V CB 1.562 33.501 31.823 0.194 0.000 0.988 467 V HN 0.573 nan 8.190 nan 0.000 0.431 468 I N 5.415 126.113 120.570 0.213 0.000 2.569 468 I HA 0.533 4.710 4.170 0.013 0.000 0.296 468 I C -0.862 175.363 176.117 0.180 0.000 1.028 468 I CA -0.661 60.773 61.300 0.222 0.000 1.082 468 I CB 2.257 40.396 38.000 0.232 0.000 1.264 468 I HN 0.313 nan 8.210 nan 0.000 0.429 469 L N 6.330 127.638 121.223 0.142 0.000 2.346 469 L HA 0.629 4.977 4.340 0.013 0.000 0.274 469 L C -0.859 176.032 176.870 0.035 0.000 1.007 469 L CA -0.709 54.113 54.840 -0.030 0.000 0.818 469 L CB 2.315 44.272 42.059 -0.170 0.000 1.284 469 L HN 0.430 nan 8.230 nan 0.000 0.424 470 I N 2.265 122.756 120.570 -0.132 0.000 2.447 470 I HA 0.384 4.562 4.170 0.013 0.000 0.287 470 I C -1.007 174.992 176.117 -0.197 0.000 1.023 470 I CA -0.292 60.993 61.300 -0.025 0.000 1.083 470 I CB 1.843 39.832 38.000 -0.018 0.000 1.245 470 I HN 0.307 nan 8.210 nan 0.000 0.434 471 F N 4.455 124.423 119.950 0.029 0.000 2.470 471 F HA 0.637 5.171 4.527 0.011 0.000 0.329 471 F C 0.225 176.065 175.800 0.065 0.000 1.072 471 F CA -0.386 57.609 58.000 -0.007 0.000 0.989 471 F CB 1.408 40.386 39.000 -0.036 0.000 1.193 471 F HN 0.551 nan 8.300 nan 0.000 0.481 472 H N -0.826 118.331 119.070 0.145 0.000 3.024 472 H HA 0.643 5.206 4.556 0.012 0.000 0.324 472 H C -1.183 174.184 175.328 0.066 0.000 1.347 472 H CA -1.607 54.497 56.048 0.093 0.000 1.182 472 H CB 0.793 30.580 29.762 0.042 0.000 1.889 472 H HN 0.788 nan 8.280 nan 0.000 0.528 473 C N 0.382 119.799 119.300 0.195 0.000 4.197 473 C HA 0.527 4.995 4.460 0.013 0.000 0.295 473 C C 1.557 176.703 174.990 0.261 0.000 4.338 473 C CA 0.000 59.072 59.018 0.090 0.000 1.690 473 C CB 0.880 28.647 27.740 0.044 0.000 5.072 473 C HN 1.039 nan 8.230 nan 0.000 0.532 474 E N -0.274 120.042 120.200 0.193 0.000 2.051 474 E HA 0.053 4.410 4.350 0.013 0.000 0.189 474 E C 1.241 177.862 176.600 0.035 0.000 0.979 474 E CA 1.461 57.961 56.400 0.167 0.000 0.803 474 E CB -0.073 29.788 29.700 0.269 0.000 0.761 474 E HN 0.713 nan 8.360 nan 0.000 0.451 475 F N -0.803 119.240 119.950 0.156 0.000 2.706 475 F HA 0.268 4.803 4.527 0.012 0.000 0.308 475 F C 0.704 176.600 175.800 0.161 0.000 1.095 475 F CA -0.256 57.833 58.000 0.148 0.000 1.244 475 F CB 0.957 40.030 39.000 0.122 0.000 1.063 475 F HN -0.256 nan 8.300 nan 0.000 0.582 476 S N 0.567 116.472 115.700 0.341 0.000 3.749 476 S HA -0.214 4.264 4.470 0.013 0.000 0.348 476 S C 1.387 176.176 174.600 0.315 0.000 1.045 476 S CA 0.656 59.033 58.200 0.295 0.000 1.051 476 S CB -1.458 61.918 63.200 0.294 0.000 0.898 476 S HN 0.618 nan 8.310 nan 0.000 0.472 477 S N -0.100 115.770 115.700 0.283 0.000 2.599 477 S HA 0.180 4.657 4.470 0.013 0.000 0.236 477 S C 1.287 176.059 174.600 0.286 0.000 1.077 477 S CA 0.483 58.844 58.200 0.268 0.000 0.906 477 S CB 0.193 63.495 63.200 0.170 0.000 0.804 477 S HN 0.800 nan 8.310 nan 0.000 0.497 478 E N 0.696 121.005 120.200 0.181 0.000 2.520 478 E HA 0.301 4.658 4.350 0.013 0.000 0.201 478 E C 2.129 178.763 176.600 0.057 0.000 0.894 478 E CA -0.528 55.944 56.400 0.121 0.000 1.161 478 E CB -0.340 29.413 29.700 0.089 0.000 1.137 478 E HN 0.204 nan 8.360 nan 0.000 0.510 479 R N 1.179 121.709 120.500 0.050 0.000 2.070 479 R HA 0.010 4.358 4.340 0.013 0.000 0.233 479 R C 2.545 178.848 176.300 0.004 0.000 1.137 479 R CA 1.674 57.782 56.100 0.014 0.000 0.945 479 R CB -0.674 29.611 30.300 -0.025 0.000 0.845 479 R HN 0.346 nan 8.270 nan 0.000 0.430 480 G N 1.833 110.655 108.800 0.037 0.000 2.514 480 G HA2 -0.230 3.737 3.960 0.013 0.000 0.217 480 G HA3 -0.230 3.737 3.960 0.013 0.000 0.217 480 G C -0.961 173.906 174.900 -0.055 0.000 1.198 480 G CA 0.778 45.910 45.100 0.054 0.000 0.780 480 G HN 0.266 nan 8.290 nan 0.000 0.565 481 P HA -0.087 nan 4.420 nan 0.000 0.216 481 P C 1.894 179.060 177.300 -0.224 0.000 1.150 481 P CA 1.311 64.308 63.100 -0.172 0.000 0.837 481 P CB -0.066 31.535 31.700 -0.166 0.000 0.786 482 R N -0.941 119.469 120.500 -0.150 0.000 2.075 482 R HA -0.109 4.238 4.340 0.013 0.000 0.232 482 R C 2.118 178.354 176.300 -0.107 0.000 1.126 482 R CA 1.554 57.585 56.100 -0.115 0.000 0.963 482 R CB -0.697 29.564 30.300 -0.064 0.000 0.858 482 R HN 0.039 nan 8.270 nan 0.000 0.435 483 M N 0.300 119.818 119.600 -0.138 0.000 2.159 483 M HA -0.147 4.341 4.480 0.013 0.000 0.263 483 M C 2.270 178.319 176.300 -0.417 0.000 1.063 483 M CA 1.433 56.660 55.300 -0.122 0.000 1.110 483 M CB -0.657 31.930 32.600 -0.021 0.000 1.374 483 M HN 0.325 nan 8.290 nan 0.000 0.411 484 C N 0.138 118.951 119.300 -0.811 0.000 2.440 484 C HA -0.082 4.386 4.460 0.013 0.000 0.278 484 C C 2.706 177.433 174.990 -0.438 0.000 1.295 484 C CA 1.071 59.430 59.018 -1.098 0.000 1.738 484 C CB -0.944 26.274 27.740 -0.871 0.000 1.987 484 C HN 0.598 nan 8.230 nan 0.000 0.492 485 R N -0.919 119.431 120.500 -0.251 0.000 2.090 485 R HA -0.010 4.338 4.340 0.013 0.000 0.228 485 R C 2.062 178.341 176.300 -0.036 0.000 1.110 485 R CA 1.625 57.654 56.100 -0.118 0.000 0.973 485 R CB -0.630 29.616 30.300 -0.090 0.000 0.869 485 R HN 0.643 nan 8.270 nan 0.000 0.440 486 F N 1.711 121.580 119.950 -0.134 0.000 2.075 486 F HA -0.209 4.327 4.527 0.014 0.000 0.297 486 F C 1.906 177.689 175.800 -0.028 0.000 1.113 486 F CA 1.362 59.323 58.000 -0.066 0.000 1.218 486 F CB -0.164 38.802 39.000 -0.056 0.000 0.984 486 F HN -0.149 nan 8.300 nan 0.000 0.472 487 I N 0.703 121.170 120.570 -0.171 0.000 2.264 487 I HA -0.258 3.920 4.170 0.013 0.000 0.248 487 I C 2.478 178.524 176.117 -0.119 0.000 1.111 487 I CA 1.347 62.545 61.300 -0.170 0.000 1.382 487 I CB -1.348 36.710 38.000 0.097 0.000 1.060 487 I HN 0.205 nan 8.210 nan 0.000 0.418 488 R N 1.538 121.984 120.500 -0.090 0.000 2.092 488 R HA -0.142 4.205 4.340 0.013 0.000 0.231 488 R C 2.032 178.292 176.300 -0.067 0.000 1.119 488 R CA 1.443 57.517 56.100 -0.043 0.000 0.970 488 R CB -0.387 29.889 30.300 -0.040 0.000 0.864 488 R HN 0.430 nan 8.270 nan 0.000 0.440 489 E N -0.280 119.848 120.200 -0.119 0.000 2.031 489 E HA -0.154 4.204 4.350 0.013 0.000 0.193 489 E C 1.982 178.501 176.600 -0.135 0.000 0.994 489 E CA 0.975 57.313 56.400 -0.104 0.000 0.800 489 E CB -0.076 29.563 29.700 -0.101 0.000 0.752 489 E HN 0.149 nan 8.360 nan 0.000 0.447 490 R N 1.114 121.451 120.500 -0.270 0.000 2.096 490 R HA -0.125 4.223 4.340 0.013 0.000 0.235 490 R C 1.879 178.138 176.300 -0.068 0.000 1.127 490 R CA 1.085 57.054 56.100 -0.217 0.000 0.968 490 R CB -0.779 29.294 30.300 -0.379 0.000 0.861 490 R HN 0.241 nan 8.270 nan 0.000 0.440 491 D N 0.512 120.895 120.400 -0.029 0.000 2.117 491 D HA -0.111 4.537 4.640 0.013 0.000 0.197 491 D C 1.857 178.150 176.300 -0.012 0.000 0.987 491 D CA 0.890 54.914 54.000 0.041 0.000 0.829 491 D CB 0.158 41.008 40.800 0.082 0.000 0.961 491 D HN -0.046 nan 8.370 nan 0.000 0.460 492 R N 0.415 120.906 120.500 -0.015 0.000 2.081 492 R HA -0.020 4.328 4.340 0.013 0.000 0.235 492 R C 2.246 178.552 176.300 0.011 0.000 1.131 492 R CA 1.086 57.191 56.100 0.010 0.000 0.960 492 R CB -1.049 29.279 30.300 0.045 0.000 0.856 492 R HN 0.197 nan 8.270 nan 0.000 0.436 493 A N 0.899 123.718 122.820 -0.002 0.000 1.940 493 A HA -0.125 4.203 4.320 0.013 0.000 0.219 493 A C 1.853 179.441 177.584 0.008 0.000 1.176 493 A CA 1.796 53.834 52.037 0.002 0.000 0.631 493 A CB -0.332 18.663 19.000 -0.009 0.000 0.814 493 A HN 0.223 nan 8.150 nan 0.000 0.446 494 V N -3.256 116.666 119.914 0.013 0.000 3.039 494 V HA 0.403 4.530 4.120 0.013 0.000 0.369 494 V C -0.307 175.771 176.094 -0.026 0.000 1.344 494 V CA -0.681 61.635 62.300 0.028 0.000 1.270 494 V CB -1.030 30.852 31.823 0.097 0.000 1.284 494 V HN 0.386 nan 8.190 nan 0.000 0.518 495 N N 0.217 118.880 118.700 -0.061 0.000 2.647 495 N HA 0.407 5.154 4.740 0.013 0.000 0.266 495 N C -1.650 173.827 175.510 -0.055 0.000 1.373 495 N CA -0.537 52.436 53.050 -0.128 0.000 0.807 495 N CB 2.405 40.754 38.487 -0.231 0.000 1.513 495 N HN 0.238 nan 8.380 nan 0.000 0.505 496 D N 1.314 121.673 120.400 -0.068 0.000 2.347 496 D HA 0.103 4.750 4.640 0.013 0.000 0.235 496 D C -0.257 176.053 176.300 0.016 0.000 1.149 496 D CA 0.004 53.999 54.000 -0.008 0.000 0.850 496 D CB 0.415 41.201 40.800 -0.023 0.000 1.061 496 D HN 0.345 nan 8.370 nan 0.000 0.487 497 Y N 4.570 124.845 120.300 -0.042 0.000 2.904 497 Y HA -0.048 4.511 4.550 0.015 0.000 0.336 497 Y C -1.034 174.861 175.900 -0.009 0.000 1.263 497 Y CA -0.458 57.632 58.100 -0.018 0.000 1.547 497 Y CB 0.804 39.264 38.460 -0.002 0.000 1.272 497 Y HN 0.317 nan 8.280 nan 0.000 0.596 498 P HA 0.137 nan 4.420 nan 0.000 0.263 498 P C -0.602 176.443 177.300 -0.425 0.000 1.448 498 P CA -0.041 62.513 63.100 -0.911 0.000 0.983 498 P CB 0.326 31.510 31.700 -0.860 0.000 1.481 499 S N 0.645 116.181 115.700 -0.274 0.000 2.560 499 S HA 0.319 4.796 4.470 0.013 0.000 0.284 499 S C 0.245 174.672 174.600 -0.287 0.000 1.327 499 S CA 0.287 58.335 58.200 -0.254 0.000 1.055 499 S CB 0.192 63.257 63.200 -0.225 0.000 0.868 499 S HN 0.134 nan 8.310 nan 0.000 0.506 500 L N 1.687 122.728 121.223 -0.304 0.000 2.434 500 L HA 0.384 4.731 4.340 0.013 0.000 0.260 500 L C -0.304 176.363 176.870 -0.338 0.000 0.983 500 L CA -0.781 53.879 54.840 -0.299 0.000 0.820 500 L CB 1.355 43.303 42.059 -0.185 0.000 1.361 500 L HN 0.588 nan 8.230 nan 0.000 0.410 501 Y N 0.314 120.447 120.300 -0.277 0.000 2.314 501 Y HA -0.020 4.538 4.550 0.014 0.000 0.293 501 Y C 0.312 175.810 175.900 -0.670 0.000 1.129 501 Y CA 0.833 58.616 58.100 -0.529 0.000 1.201 501 Y CB 0.075 38.087 38.460 -0.746 0.000 0.999 501 Y HN 0.323 nan 8.280 nan 0.000 0.541 502 Y N 0.256 120.621 120.300 0.109 0.000 2.658 502 Y HA 0.324 4.881 4.550 0.012 0.000 0.362 502 Y C -1.795 174.100 175.900 -0.007 0.000 1.017 502 Y CA -3.553 54.587 58.100 0.066 0.000 1.134 502 Y CB 0.253 38.781 38.460 0.115 0.000 1.144 502 Y HN -0.047 nan 8.280 nan 0.000 0.655 503 P HA -0.155 nan 4.420 nan 0.000 0.223 503 P C 0.110 177.320 177.300 -0.150 0.000 1.151 503 P CA 1.101 64.131 63.100 -0.117 0.000 0.787 503 P CB 0.857 32.442 31.700 -0.191 0.000 0.788 504 E N 0.270 120.436 120.200 -0.056 0.000 2.182 504 E HA 0.461 4.819 4.350 0.013 0.000 0.258 504 E C -0.797 175.836 176.600 0.056 0.000 0.879 504 E CA -0.453 55.894 56.400 -0.088 0.000 0.754 504 E CB 0.634 30.279 29.700 -0.093 0.000 1.162 504 E HN -0.043 nan 8.360 nan 0.000 0.419 505 M N 3.531 123.138 119.600 0.012 0.000 2.446 505 M HA 0.441 4.929 4.480 0.013 0.000 0.294 505 M C -1.421 174.833 176.300 -0.077 0.000 1.158 505 M CA -0.782 54.583 55.300 0.107 0.000 0.899 505 M CB 1.956 34.692 32.600 0.227 0.000 1.687 505 M HN 0.446 nan 8.290 nan 0.000 0.455 506 Y N 1.120 121.504 120.300 0.140 0.000 2.634 506 Y HA 0.673 5.229 4.550 0.010 0.000 0.340 506 Y C -0.417 175.492 175.900 0.016 0.000 1.058 506 Y CA -1.181 56.929 58.100 0.016 0.000 1.081 506 Y CB 1.762 40.213 38.460 -0.016 0.000 1.295 506 Y HN 0.407 nan 8.280 nan 0.000 0.487 507 I N 2.590 123.179 120.570 0.032 0.000 2.433 507 I HA 0.202 4.380 4.170 0.013 0.000 0.292 507 I C -0.869 175.271 176.117 0.039 0.000 1.001 507 I CA -0.798 60.467 61.300 -0.059 0.000 1.119 507 I CB 1.622 39.324 38.000 -0.497 0.000 1.289 507 I HN 0.402 nan 8.210 nan 0.000 0.438 508 L N 7.093 128.384 121.223 0.113 0.000 2.342 508 L HA 0.232 4.580 4.340 0.013 0.000 0.285 508 L C 0.567 177.546 176.870 0.182 0.000 1.095 508 L CA 0.015 54.912 54.840 0.095 0.000 0.843 508 L CB -0.036 42.022 42.059 -0.001 0.000 1.201 508 L HN 0.518 nan 8.230 nan 0.000 0.445 509 K N 4.593 125.144 120.400 0.251 0.000 2.472 509 K HA 0.322 4.649 4.320 0.013 0.000 0.280 509 K C 1.107 177.814 176.600 0.179 0.000 1.028 509 K CA 1.003 57.468 56.287 0.298 0.000 1.045 509 K CB 0.056 32.698 32.500 0.237 0.000 0.902 509 K HN 0.963 nan 8.250 nan 0.000 0.478 510 G N 2.696 111.608 108.800 0.187 0.000 2.217 510 G HA2 -0.256 3.711 3.960 0.013 0.000 0.246 510 G HA3 -0.256 3.711 3.960 0.013 0.000 0.246 510 G C 0.658 175.619 174.900 0.101 0.000 0.990 510 G CA 0.054 45.234 45.100 0.133 0.000 0.627 510 G HN 1.416 nan 8.290 nan 0.000 0.522 511 G N -0.760 108.118 108.800 0.129 0.000 2.598 511 G HA2 -0.155 3.813 3.960 0.013 0.000 0.269 511 G HA3 -0.155 3.813 3.960 0.013 0.000 0.269 511 G C 0.547 175.444 174.900 -0.005 0.000 1.289 511 G CA 0.891 46.059 45.100 0.113 0.000 0.926 511 G HN 1.452 nan 8.290 nan 0.000 0.567 512 Y N 1.384 121.596 120.300 -0.146 0.000 2.274 512 Y HA -0.064 4.494 4.550 0.012 0.000 0.290 512 Y C 2.959 178.686 175.900 -0.288 0.000 1.145 512 Y CA 2.641 60.602 58.100 -0.232 0.000 1.203 512 Y CB -0.174 38.132 38.460 -0.256 0.000 0.984 512 Y HN 0.608 nan 8.280 nan 0.000 0.533 513 K N -0.031 120.205 120.400 -0.273 0.000 2.063 513 K HA -0.213 4.114 4.320 0.013 0.000 0.208 513 K C 1.661 178.161 176.600 -0.167 0.000 1.048 513 K CA 1.881 57.998 56.287 -0.282 0.000 0.928 513 K CB 0.000 32.239 32.500 -0.436 0.000 0.713 513 K HN 0.295 nan 8.250 nan 0.000 0.442 514 E N -0.547 119.586 120.200 -0.112 0.000 2.190 514 E HA -0.076 4.282 4.350 0.013 0.000 0.191 514 E C 1.659 178.211 176.600 -0.081 0.000 0.978 514 E CA 0.425 56.786 56.400 -0.065 0.000 0.839 514 E CB -0.134 29.565 29.700 -0.002 0.000 0.787 514 E HN 0.286 nan 8.360 nan 0.000 0.473 515 F N 0.627 120.451 119.950 -0.211 0.000 2.149 515 F HA -0.124 4.411 4.527 0.012 0.000 0.294 515 F C 2.116 177.779 175.800 -0.228 0.000 1.095 515 F CA 0.765 58.659 58.000 -0.178 0.000 1.276 515 F CB -0.251 38.633 39.000 -0.193 0.000 1.023 515 F HN -0.038 nan 8.300 nan 0.000 0.480 516 F N 2.878 122.504 119.950 -0.539 0.000 2.095 516 F HA -0.093 4.441 4.527 0.012 0.000 0.298 516 F C -0.766 174.786 175.800 -0.415 0.000 1.104 516 F CA 1.348 58.970 58.000 -0.630 0.000 1.232 516 F CB -1.983 36.368 39.000 -1.082 0.000 0.987 516 F HN -0.055 nan 8.300 nan 0.000 0.475 517 P HA -0.163 nan 4.420 nan 0.000 0.221 517 P C 1.082 178.059 177.300 -0.539 0.000 1.150 517 P CA 1.635 64.388 63.100 -0.579 0.000 0.800 517 P CB -0.184 31.353 31.700 -0.272 0.000 0.787 518 Q N -1.404 118.053 119.800 -0.572 0.000 2.302 518 Q HA -0.025 4.322 4.340 0.013 0.000 0.202 518 Q C 0.460 175.857 176.000 -1.005 0.000 0.936 518 Q CA 0.829 56.196 55.803 -0.727 0.000 0.886 518 Q CB 0.138 28.427 28.738 -0.749 0.000 0.986 518 Q HN 0.525 nan 8.270 nan 0.000 0.487 519 H N -0.653 118.063 119.070 -0.591 0.000 2.616 519 H HA 0.153 4.717 4.556 0.013 0.000 0.229 519 H C -1.953 173.175 175.328 -0.333 0.000 1.418 519 H CA -1.495 54.283 56.048 -0.450 0.000 1.248 519 H CB 0.900 30.264 29.762 -0.664 0.000 1.822 519 H HN 0.141 nan 8.280 nan 0.000 0.522 520 P HA -0.172 nan 4.420 nan 0.000 0.219 520 P C 1.193 178.492 177.300 -0.001 0.000 1.146 520 P CA 1.097 64.057 63.100 -0.233 0.000 0.808 520 P CB 0.307 31.717 31.700 -0.483 0.000 0.779 521 N N -0.331 118.341 118.700 -0.047 0.000 2.573 521 N HA -0.134 4.613 4.740 0.013 0.000 0.187 521 N C 0.785 176.143 175.510 -0.252 0.000 1.107 521 N CA 0.683 53.650 53.050 -0.139 0.000 0.918 521 N CB -1.293 37.065 38.487 -0.216 0.000 0.966 521 N HN 0.213 nan 8.380 nan 0.000 0.448 522 F N 0.314 120.332 119.950 0.114 0.000 2.647 522 F HA 0.337 4.872 4.527 0.014 0.000 0.300 522 F C 0.257 176.224 175.800 0.279 0.000 1.106 522 F CA -0.614 57.510 58.000 0.207 0.000 1.313 522 F CB 0.380 39.566 39.000 0.310 0.000 1.007 522 F HN -0.035 nan 8.300 nan 0.000 0.536 523 C N 0.407 119.898 119.300 0.318 0.000 2.779 523 C HA 0.737 5.204 4.460 0.013 0.000 0.314 523 C C -0.520 174.518 174.990 0.079 0.000 1.231 523 C CA -0.995 58.191 59.018 0.281 0.000 1.652 523 C CB 1.612 29.630 27.740 0.463 0.000 2.198 523 C HN 0.525 nan 8.230 nan 0.000 0.483 524 E N 1.034 121.154 120.200 -0.134 0.000 2.388 524 E HA 0.397 4.755 4.350 0.013 0.000 0.289 524 E C -3.189 173.067 176.600 -0.574 0.000 0.944 524 E CA -1.337 54.920 56.400 -0.237 0.000 0.792 524 E CB 1.717 31.329 29.700 -0.147 0.000 1.239 524 E HN 0.359 nan 8.360 nan 0.000 0.412 525 P HA -0.061 nan 4.420 nan 0.000 0.272 525 P C -0.345 176.921 177.300 -0.056 0.000 1.240 525 P CA -0.191 62.826 63.100 -0.138 0.000 0.791 525 P CB 0.673 32.317 31.700 -0.093 0.000 0.978 526 Q N 0.866 120.693 119.800 0.045 0.000 3.141 526 Q HA 0.068 4.416 4.340 0.013 0.000 0.304 526 Q C -0.575 175.594 176.000 0.282 0.000 1.305 526 Q CA 0.226 56.152 55.803 0.205 0.000 0.929 526 Q CB -0.415 28.416 28.738 0.156 0.000 1.701 526 Q HN 0.307 nan 8.270 nan 0.000 0.483 527 D N -0.101 120.334 120.400 0.059 0.000 2.732 527 D HA 0.256 4.904 4.640 0.013 0.000 0.292 527 D C -1.673 174.339 176.300 -0.481 0.000 1.135 527 D CA -0.449 53.503 54.000 -0.080 0.000 1.071 527 D CB 1.362 42.160 40.800 -0.003 0.000 1.457 527 D HN 0.098 nan 8.370 nan 0.000 0.547 528 Y N 1.255 121.293 120.300 -0.437 0.000 2.362 528 Y HA 0.343 4.901 4.550 0.013 0.000 0.326 528 Y C -1.439 174.402 175.900 -0.099 0.000 1.083 528 Y CA -0.943 56.956 58.100 -0.334 0.000 1.073 528 Y CB 1.097 39.265 38.460 -0.487 0.000 1.211 528 Y HN 0.308 nan 8.280 nan 0.000 0.433 529 R N 8.059 128.696 120.500 0.229 0.000 2.320 529 R HA 0.534 4.882 4.340 0.013 0.000 0.319 529 R C -2.916 173.435 176.300 0.085 0.000 0.969 529 R CA -1.829 54.307 56.100 0.061 0.000 0.857 529 R CB 1.242 31.479 30.300 -0.105 0.000 1.160 529 R HN 0.372 nan 8.270 nan 0.000 0.491 530 P HA -0.026 nan 4.420 nan 0.000 0.270 530 P C 0.582 177.993 177.300 0.186 0.000 1.223 530 P CA -0.156 62.968 63.100 0.039 0.000 0.785 530 P CB 0.672 32.315 31.700 -0.096 0.000 0.923 531 M N 1.972 121.686 119.600 0.190 0.000 2.213 531 M HA -0.190 4.298 4.480 0.013 0.000 0.263 531 M C 0.677 177.203 176.300 0.376 0.000 1.062 531 M CA 1.885 57.322 55.300 0.228 0.000 1.105 531 M CB -0.266 32.419 32.600 0.141 0.000 1.385 531 M HN 0.229 nan 8.290 nan 0.000 0.417 532 N N -0.031 118.831 118.700 0.270 0.000 2.521 532 N HA -0.076 4.671 4.740 0.013 0.000 0.188 532 N C 0.042 175.691 175.510 0.232 0.000 1.146 532 N CA 0.286 53.472 53.050 0.225 0.000 0.893 532 N CB -0.730 37.846 38.487 0.149 0.000 0.975 532 N HN 0.414 nan 8.380 nan 0.000 0.451 533 H N 1.908 121.100 119.070 0.204 0.000 3.192 533 H HA -0.085 4.478 4.556 0.013 0.000 0.295 533 H C 1.179 176.637 175.328 0.216 0.000 0.943 533 H CA 0.779 56.951 56.048 0.207 0.000 1.416 533 H CB 0.613 30.532 29.762 0.262 0.000 1.434 533 H HN 0.293 nan 8.280 nan 0.000 0.565 534 E N 3.748 124.040 120.200 0.153 0.000 2.130 534 E HA -0.186 4.172 4.350 0.013 0.000 0.196 534 E C 1.511 178.219 176.600 0.180 0.000 0.998 534 E CA 1.227 57.706 56.400 0.132 0.000 0.806 534 E CB 0.030 29.732 29.700 0.002 0.000 0.738 534 E HN 0.733 nan 8.360 nan 0.000 0.459 535 A N -0.585 122.450 122.820 0.358 0.000 2.235 535 A HA 0.032 4.360 4.320 0.013 0.000 0.208 535 A C 0.509 177.764 177.584 -0.549 0.000 1.172 535 A CA 0.187 52.166 52.037 -0.097 0.000 0.786 535 A CB -0.117 18.770 19.000 -0.188 0.000 0.804 535 A HN 0.284 nan 8.150 nan 0.000 0.479 536 F N -0.980 118.925 119.950 -0.075 0.000 2.814 536 F HA 0.276 4.811 4.527 0.013 0.000 0.326 536 F C 1.400 177.030 175.800 -0.284 0.000 1.159 536 F CA -0.609 57.185 58.000 -0.343 0.000 1.234 536 F CB 0.367 38.873 39.000 -0.825 0.000 1.016 536 F HN 0.015 nan 8.300 nan 0.000 0.510 537 K N 0.320 120.717 120.400 -0.005 0.000 2.103 537 K HA -0.156 4.172 4.320 0.013 0.000 0.207 537 K C 1.153 177.757 176.600 0.008 0.000 1.048 537 K CA 1.605 57.908 56.287 0.028 0.000 0.930 537 K CB -0.007 32.509 32.500 0.028 0.000 0.716 537 K HN 0.235 nan 8.250 nan 0.000 0.444 538 D N 1.053 121.434 120.400 -0.032 0.000 2.084 538 D HA -0.129 4.519 4.640 0.013 0.000 0.196 538 D C 1.764 178.072 176.300 0.013 0.000 0.985 538 D CA 1.228 55.219 54.000 -0.015 0.000 0.826 538 D CB -0.101 40.677 40.800 -0.036 0.000 0.978 538 D HN 0.140 nan 8.370 nan 0.000 0.456 539 E N 0.675 120.868 120.200 -0.013 0.000 2.267 539 E HA -0.115 4.242 4.350 0.013 0.000 0.197 539 E C 2.065 178.764 176.600 0.165 0.000 0.998 539 E CA 0.107 56.550 56.400 0.071 0.000 0.830 539 E CB -0.205 29.506 29.700 0.018 0.000 0.751 539 E HN 0.258 nan 8.360 nan 0.000 0.491 540 L N 0.220 121.514 121.223 0.118 0.000 2.072 540 L HA -0.182 4.166 4.340 0.013 0.000 0.205 540 L C 1.981 178.944 176.870 0.156 0.000 1.079 540 L CA 1.206 56.202 54.840 0.261 0.000 0.752 540 L CB -0.008 42.207 42.059 0.260 0.000 0.906 540 L HN 0.055 nan 8.230 nan 0.000 0.436 541 K N -0.484 119.974 120.400 0.097 0.000 1.985 541 K HA -0.150 4.178 4.320 0.013 0.000 0.210 541 K C 1.956 178.575 176.600 0.033 0.000 1.047 541 K CA 2.050 58.371 56.287 0.057 0.000 0.932 541 K CB -0.879 31.643 32.500 0.036 0.000 0.716 541 K HN 0.318 nan 8.250 nan 0.000 0.439 542 T N 1.079 115.659 114.554 0.042 0.000 2.649 542 T HA -0.194 4.164 4.350 0.013 0.000 0.268 542 T C 1.367 176.034 174.700 -0.056 0.000 1.036 542 T CA 1.439 63.547 62.100 0.013 0.000 1.157 542 T CB -0.330 68.582 68.868 0.073 0.000 0.861 542 T HN 0.102 nan 8.240 nan 0.000 0.445 543 F N 1.258 121.111 119.950 -0.162 0.000 2.757 543 F HA 0.275 4.810 4.527 0.012 0.000 0.292 543 F C 1.740 177.297 175.800 -0.405 0.000 1.204 543 F CA 0.065 57.857 58.000 -0.347 0.000 1.417 543 F CB -0.041 38.586 39.000 -0.621 0.000 1.001 543 F HN -0.087 nan 8.300 nan 0.000 0.508 544 R N -0.005 120.421 120.500 -0.122 0.000 2.566 544 R HA 0.509 4.856 4.340 0.013 0.000 0.388 544 R C -0.483 175.780 176.300 -0.062 0.000 0.989 544 R CA 0.242 56.306 56.100 -0.059 0.000 1.164 544 R CB 0.736 31.048 30.300 0.020 0.000 1.459 544 R HN 0.110 nan 8.270 nan 0.000 0.553 545 L N 0.000 121.158 121.223 -0.109 0.000 2.949 545 L HA 0.000 4.348 4.340 0.013 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