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 2pzf_1_A DATA FIRST_RESID 386 DATA SEQUENCE SLTTTEVVME NVTAFWXXGX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XGTPVLKDIN FKIERGQLLA VAGSTGAGKT SLLMMIMGEL EPSEGKIKHS DATA SEQUENCE GRISFCSQFS WIMPGTIKEN IIXGVSYDEY RYRSVIKACQ LEEDISKFAE DATA SEQUENCE KDNIVLGEGG ITLSGGQRAR ISLARAVYKD ADLYLLDSPF GYLDVLTEKE DATA SEQUENCE IFESCVCKLM ANKTRILVTS KMEHLKKADK ILILHEGSSY FYGTFSELQN DATA SEQUENCE LXXDFSSKLM G 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 386 S HA 0.000 nan 4.470 nan 0.000 0.327 386 S C 0.000 174.606 174.600 0.010 0.000 1.055 386 S CA 0.000 58.206 58.200 0.010 0.000 1.107 386 S CB 0.000 63.207 63.200 0.012 0.000 0.593 387 L N 1.927 123.158 121.223 0.012 0.000 2.313 387 L HA 0.764 5.104 4.340 0.000 0.000 0.283 387 L C 0.849 177.728 176.870 0.015 0.000 1.013 387 L CA -0.318 54.529 54.840 0.012 0.000 0.816 387 L CB 1.559 43.624 42.059 0.011 0.000 1.236 387 L HN 1.074 nan 8.230 nan 0.000 0.419 388 T N 0.032 114.595 114.554 0.015 0.000 2.889 388 T HA 0.592 4.942 4.350 0.000 0.000 0.291 388 T C 0.542 175.255 174.700 0.022 0.000 0.995 388 T CA 0.259 62.370 62.100 0.019 0.000 1.092 388 T CB 0.772 69.650 68.868 0.017 0.000 0.954 388 T HN 0.795 nan 8.240 nan 0.000 0.506 389 T N 1.823 116.395 114.554 0.031 0.000 3.571 389 T HA 0.525 4.875 4.350 0.000 0.000 0.292 389 T C 0.611 175.340 174.700 0.049 0.000 0.994 389 T CA -0.296 61.825 62.100 0.036 0.000 0.996 389 T CB -0.402 68.489 68.868 0.038 0.000 1.185 389 T HN 0.597 nan 8.240 nan 0.000 0.482 390 T N 1.846 116.428 114.554 0.047 0.000 2.888 390 T HA 0.220 4.571 4.350 0.000 0.000 0.301 390 T C 0.705 175.445 174.700 0.067 0.000 1.001 390 T CA -0.311 61.825 62.100 0.060 0.000 1.147 390 T CB 1.473 70.368 68.868 0.043 0.000 0.931 390 T HN 0.273 nan 8.240 nan 0.000 0.541 391 E N 1.568 121.829 120.200 0.102 0.000 2.206 391 E HA 0.154 4.504 4.350 0.000 0.000 0.195 391 E C 0.324 177.049 176.600 0.208 0.000 0.935 391 E CA 0.540 57.028 56.400 0.146 0.000 0.875 391 E CB 0.549 30.354 29.700 0.176 0.000 0.841 391 E HN 0.420 nan 8.360 nan 0.000 0.477 392 V N 1.452 121.462 119.914 0.160 0.000 2.638 392 V HA 0.401 4.521 4.120 0.000 0.000 0.306 392 V C -0.445 175.624 176.094 -0.042 0.000 1.052 392 V CA -0.832 61.531 62.300 0.105 0.000 0.885 392 V CB 2.365 34.263 31.823 0.125 0.000 0.999 392 V HN -0.207 nan 8.190 nan 0.000 0.424 393 V N 5.154 124.975 119.914 -0.154 0.000 2.577 393 V HA 0.540 4.660 4.120 0.000 0.000 0.303 393 V C -0.329 175.506 176.094 -0.431 0.000 1.042 393 V CA -0.456 61.671 62.300 -0.288 0.000 0.872 393 V CB 1.978 33.713 31.823 -0.148 0.000 0.998 393 V HN 0.830 nan 8.190 nan 0.000 0.423 394 M N 3.792 122.962 119.600 -0.717 0.000 2.294 394 M HA 0.555 5.036 4.480 0.000 0.000 0.335 394 M C -0.637 175.453 176.300 -0.351 0.000 1.079 394 M CA -0.360 54.614 55.300 -0.543 0.000 0.982 394 M CB 2.080 34.266 32.600 -0.690 0.000 1.651 394 M HN 0.627 nan 8.290 nan 0.000 0.437 395 E N 2.467 122.539 120.200 -0.214 0.000 2.220 395 E HA 0.196 4.546 4.350 0.000 0.000 0.256 395 E C -0.515 176.023 176.600 -0.103 0.000 0.881 395 E CA -0.307 56.009 56.400 -0.139 0.000 0.766 395 E CB 1.111 30.748 29.700 -0.104 0.000 1.187 395 E HN 0.779 nan 8.360 nan 0.000 0.419 396 N N 2.142 120.790 118.700 -0.086 0.000 2.714 396 N HA -0.188 4.552 4.740 0.000 0.000 0.252 396 N C -0.934 174.539 175.510 -0.061 0.000 1.014 396 N CA -0.149 52.865 53.050 -0.060 0.000 0.735 396 N CB -0.198 38.263 38.487 -0.042 0.000 0.924 396 N HN 0.114 nan 8.380 nan 0.000 0.540 397 V N 1.510 121.377 119.914 -0.078 0.000 2.461 397 V HA 0.267 4.387 4.120 0.000 0.000 0.275 397 V C 0.729 176.777 176.094 -0.076 0.000 1.047 397 V CA 0.286 62.539 62.300 -0.079 0.000 0.955 397 V CB 1.577 33.341 31.823 -0.099 0.000 0.988 397 V HN 0.187 nan 8.190 nan 0.000 0.471 398 T N 4.179 118.689 114.554 -0.072 0.000 2.893 398 T HA 0.834 5.184 4.350 0.000 0.000 0.291 398 T C -0.395 174.238 174.700 -0.110 0.000 1.028 398 T CA -0.340 61.694 62.100 -0.109 0.000 0.995 398 T CB 1.865 70.693 68.868 -0.066 0.000 1.051 398 T HN 0.963 nan 8.240 nan 0.000 0.470 399 A N 2.082 124.762 122.820 -0.233 0.000 2.574 399 A HA 0.844 5.164 4.320 0.000 0.000 0.297 399 A C -2.009 175.360 177.584 -0.359 0.000 1.062 399 A CA -0.731 51.191 52.037 -0.191 0.000 0.686 399 A CB 1.142 19.990 19.000 -0.253 0.000 1.285 399 A HN 0.637 nan 8.150 nan 0.000 0.403 400 F N 0.165 120.013 119.950 -0.170 0.000 2.520 400 F HA 0.586 5.113 4.527 0.000 0.000 0.322 400 F C 0.066 175.795 175.800 -0.118 0.000 1.103 400 F CA -0.337 57.605 58.000 -0.097 0.000 0.926 400 F CB 1.371 40.357 39.000 -0.023 0.000 1.154 400 F HN 0.739 nan 8.300 nan 0.000 0.453 438 T N 3.588 118.344 114.554 0.337 0.000 2.867 438 T HA 0.668 5.018 4.350 0.000 0.000 0.282 438 T C -2.564 172.173 174.700 0.063 0.000 1.000 438 T CA -1.547 60.708 62.100 0.258 0.000 1.042 438 T CB 1.620 70.556 68.868 0.114 0.000 0.973 438 T HN 0.266 nan 8.240 nan 0.000 0.465 439 P HA 0.129 nan 4.420 nan 0.000 0.276 439 P C 0.824 177.915 177.300 -0.348 0.000 1.230 439 P CA -0.332 62.236 63.100 -0.887 0.000 0.776 439 P CB 1.285 32.440 31.700 -0.910 0.000 0.888 440 V N 3.859 123.608 119.914 -0.275 0.000 2.591 440 V HA 0.031 4.151 4.120 0.000 0.000 0.249 440 V C 0.739 176.766 176.094 -0.112 0.000 1.053 440 V CA 1.316 63.568 62.300 -0.080 0.000 1.068 440 V CB -0.306 31.562 31.823 0.075 0.000 0.689 440 V HN 0.364 nan 8.190 nan 0.000 0.462 441 L N 0.891 121.992 121.223 -0.204 0.000 2.408 441 L HA 0.735 5.075 4.340 0.000 0.000 0.268 441 L C -0.473 176.284 176.870 -0.188 0.000 0.986 441 L CA -0.175 54.577 54.840 -0.148 0.000 0.820 441 L CB 1.855 43.841 42.059 -0.122 0.000 1.303 441 L HN -0.035 nan 8.230 nan 0.000 0.411 442 K N 0.687 121.015 120.400 -0.119 0.000 2.513 442 K HA 0.505 4.825 4.320 0.000 0.000 0.251 442 K C -0.392 176.176 176.600 -0.054 0.000 0.939 442 K CA -0.669 55.553 56.287 -0.108 0.000 0.793 442 K CB 1.202 33.637 32.500 -0.108 0.000 1.241 442 K HN 0.689 nan 8.250 nan 0.000 0.431 443 D N 1.193 121.563 120.400 -0.049 0.000 2.689 443 D HA -0.131 4.509 4.640 0.000 0.000 0.237 443 D C -0.074 176.208 176.300 -0.029 0.000 1.148 443 D CA 0.752 54.732 54.000 -0.033 0.000 0.656 443 D CB -1.210 39.579 40.800 -0.018 0.000 1.050 443 D HN 0.581 nan 8.370 nan 0.000 0.426 444 I N 1.111 121.659 120.570 -0.037 0.000 2.416 444 I HA 0.139 4.309 4.170 0.000 0.000 0.288 444 I C 0.825 176.902 176.117 -0.066 0.000 1.051 444 I CA 0.043 61.332 61.300 -0.018 0.000 1.375 444 I CB 0.544 38.557 38.000 0.021 0.000 1.407 444 I HN -0.040 nan 8.210 nan 0.000 0.516 445 N N 8.013 126.663 118.700 -0.083 0.000 2.346 445 N HA 0.639 5.379 4.740 0.000 0.000 0.289 445 N C -0.974 174.360 175.510 -0.293 0.000 1.027 445 N CA -0.288 52.659 53.050 -0.171 0.000 0.864 445 N CB 2.932 41.355 38.487 -0.107 0.000 1.370 445 N HN 0.507 nan 8.380 nan 0.000 0.481 446 F N -1.627 118.069 119.950 -0.424 0.000 2.770 446 F HA 0.758 5.285 4.527 0.000 0.000 0.313 446 F C -1.239 174.442 175.800 -0.199 0.000 1.154 446 F CA -1.036 56.579 58.000 -0.641 0.000 0.923 446 F CB 0.464 38.942 39.000 -0.870 0.000 1.301 446 F HN 0.318 nan 8.300 nan 0.000 0.449 447 K N 1.231 121.750 120.400 0.199 0.000 2.477 447 K HA 0.884 5.204 4.320 0.000 0.000 0.255 447 K C -2.157 174.658 176.600 0.359 0.000 0.952 447 K CA -0.365 56.019 56.287 0.161 0.000 0.826 447 K CB 2.115 34.683 32.500 0.112 0.000 1.331 447 K HN 1.258 nan 8.250 nan 0.000 0.437 448 I N 1.535 122.266 120.570 0.270 0.000 2.533 448 I HA 0.406 4.576 4.170 0.000 0.000 0.290 448 I C -0.832 175.384 176.117 0.166 0.000 1.056 448 I CA -0.699 60.749 61.300 0.246 0.000 1.057 448 I CB 1.836 39.999 38.000 0.271 0.000 1.240 448 I HN 0.803 nan 8.210 nan 0.000 0.423 449 E N 6.316 126.599 120.200 0.139 0.000 2.283 449 E HA 0.298 4.648 4.350 0.000 0.000 0.267 449 E C -0.458 176.204 176.600 0.103 0.000 1.045 449 E CA -0.771 55.693 56.400 0.106 0.000 0.884 449 E CB 1.095 30.848 29.700 0.088 0.000 1.106 449 E HN 0.536 nan 8.360 nan 0.000 0.408 450 R N -0.093 120.461 120.500 0.089 0.000 2.585 450 R HA 0.087 4.428 4.340 0.000 0.000 0.275 450 R C 0.888 177.236 176.300 0.080 0.000 1.018 450 R CA 1.403 57.556 56.100 0.088 0.000 1.072 450 R CB -0.137 30.206 30.300 0.071 0.000 0.953 450 R HN 0.813 nan 8.270 nan 0.000 0.419 451 G N 2.257 111.109 108.800 0.086 0.000 2.179 451 G HA2 -0.306 3.655 3.960 0.000 0.000 0.260 451 G HA3 -0.306 3.655 3.960 0.000 0.000 0.260 451 G C 0.046 174.985 174.900 0.065 0.000 0.977 451 G CA 0.226 45.367 45.100 0.068 0.000 0.641 451 G HN 0.617 nan 8.290 nan 0.000 0.533 452 Q N -0.665 119.185 119.800 0.083 0.000 2.306 452 Q HA 0.624 4.964 4.340 0.000 0.000 0.241 452 Q C -0.299 175.754 176.000 0.088 0.000 0.948 452 Q CA -0.657 55.197 55.803 0.085 0.000 0.886 452 Q CB 1.739 30.538 28.738 0.102 0.000 1.227 452 Q HN 0.390 nan 8.270 nan 0.000 0.457 453 L N 3.324 124.598 121.223 0.084 0.000 2.280 453 L HA 0.396 4.736 4.340 0.000 0.000 0.287 453 L C -1.566 175.370 176.870 0.111 0.000 1.023 453 L CA -0.518 54.379 54.840 0.094 0.000 0.819 453 L CB 1.056 43.166 42.059 0.085 0.000 1.212 453 L HN 0.472 nan 8.230 nan 0.000 0.420 454 L N 5.746 127.030 121.223 0.101 0.000 2.282 454 L HA 0.837 5.177 4.340 0.000 0.000 0.288 454 L C -0.246 176.677 176.870 0.088 0.000 1.033 454 L CA -0.135 54.755 54.840 0.084 0.000 0.807 454 L CB 1.307 43.373 42.059 0.010 0.000 1.209 454 L HN 0.770 nan 8.230 nan 0.000 0.423 455 A N 5.313 128.204 122.820 0.120 0.000 2.289 455 A HA 0.670 4.990 4.320 0.000 0.000 0.298 455 A C -0.806 176.838 177.584 0.101 0.000 1.208 455 A CA -0.499 51.617 52.037 0.131 0.000 0.845 455 A CB 0.712 19.813 19.000 0.169 0.000 1.125 455 A HN 0.555 nan 8.150 nan 0.000 0.517 456 V N 2.462 122.421 119.914 0.076 0.000 2.347 456 V HA 0.654 4.774 4.120 0.000 0.000 0.280 456 V C 0.521 176.670 176.094 0.091 0.000 1.021 456 V CA 0.089 62.425 62.300 0.059 0.000 0.847 456 V CB 0.888 32.718 31.823 0.011 0.000 0.990 456 V HN 1.178 nan 8.190 nan 0.000 0.444 457 A N 3.680 126.571 122.820 0.118 0.000 2.387 457 A HA 1.087 5.407 4.320 0.000 0.000 0.303 457 A C 0.087 177.751 177.584 0.133 0.000 1.145 457 A CA -0.206 51.897 52.037 0.110 0.000 0.801 457 A CB 2.077 21.139 19.000 0.103 0.000 1.342 457 A HN 1.767 nan 8.150 nan 0.000 0.440 458 G N -0.700 108.165 108.800 0.109 0.000 2.345 458 G HA2 0.557 4.518 3.960 0.000 0.000 0.310 458 G HA3 0.557 4.518 3.960 0.000 0.000 0.310 458 G C -0.326 174.648 174.900 0.124 0.000 1.476 458 G CA -0.038 45.157 45.100 0.159 0.000 0.978 458 G HN 1.888 nan 8.290 nan 0.000 0.656 459 S N -0.713 115.092 115.700 0.176 0.000 2.608 459 S HA 0.636 5.106 4.470 0.000 0.000 0.261 459 S C 0.864 175.517 174.600 0.088 0.000 1.314 459 S CA 0.557 58.833 58.200 0.126 0.000 0.992 459 S CB 1.422 64.733 63.200 0.185 0.000 0.935 459 S HN 1.841 nan 8.310 nan 0.000 0.564 460 T N 0.429 115.024 114.554 0.068 0.000 2.905 460 T HA 0.382 4.732 4.350 0.000 0.000 0.299 460 T C 1.507 176.238 174.700 0.051 0.000 1.024 460 T CA 1.346 63.483 62.100 0.061 0.000 1.151 460 T CB -1.144 67.758 68.868 0.057 0.000 0.987 460 T HN 1.983 nan 8.240 nan 0.000 0.535 461 G N 3.120 111.953 108.800 0.056 0.000 2.179 461 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 461 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 461 G C 1.107 176.026 174.900 0.031 0.000 0.977 461 G CA 0.488 45.614 45.100 0.044 0.000 0.641 461 G HN 1.316 nan 8.290 nan 0.000 0.533 462 A N -0.343 122.499 122.820 0.037 0.000 2.015 462 A HA 0.484 4.804 4.320 0.000 0.000 0.219 462 A C 2.593 180.206 177.584 0.047 0.000 1.163 462 A CA 2.437 54.488 52.037 0.023 0.000 0.646 462 A CB -0.351 18.690 19.000 0.068 0.000 0.806 462 A HN 2.495 nan 8.150 nan 0.000 0.448 463 G N -1.526 107.321 108.800 0.078 0.000 2.173 463 G HA2 -0.152 3.809 3.960 0.000 0.000 0.142 463 G HA3 -0.152 3.809 3.960 0.000 0.000 0.142 463 G C 0.758 175.719 174.900 0.102 0.000 1.019 463 G CA 0.431 45.589 45.100 0.097 0.000 0.699 463 G HN 0.438 nan 8.290 nan 0.000 0.495 464 K N -0.037 120.424 120.400 0.102 0.000 2.001 464 K HA -0.020 4.300 4.320 0.000 0.000 0.208 464 K C 2.482 179.148 176.600 0.110 0.000 1.048 464 K CA 1.812 58.156 56.287 0.094 0.000 0.932 464 K CB -0.319 32.236 32.500 0.091 0.000 0.715 464 K HN 0.249 nan 8.250 nan 0.000 0.437 465 T N 1.132 115.770 114.554 0.141 0.000 2.821 465 T HA -0.093 4.257 4.350 0.000 0.000 0.267 465 T C 2.102 176.908 174.700 0.178 0.000 1.046 465 T CA 1.445 63.648 62.100 0.171 0.000 1.139 465 T CB -0.182 68.806 68.868 0.200 0.000 0.871 465 T HN 0.142 nan 8.240 nan 0.000 0.454 466 S N 1.468 117.307 115.700 0.231 0.000 2.383 466 S HA -0.066 4.404 4.470 0.000 0.000 0.229 466 S C 1.933 176.581 174.600 0.080 0.000 1.030 466 S CA 0.763 59.125 58.200 0.270 0.000 1.002 466 S CB -0.508 62.903 63.200 0.352 0.000 0.829 466 S HN 0.294 nan 8.310 nan 0.000 0.467 467 L N 1.884 123.146 121.223 0.064 0.000 2.017 467 L HA -0.053 4.287 4.340 0.000 0.000 0.208 467 L C 2.008 178.893 176.870 0.025 0.000 1.073 467 L CA 1.579 56.444 54.840 0.041 0.000 0.745 467 L CB -0.495 41.599 42.059 0.059 0.000 0.894 467 L HN 0.279 nan 8.230 nan 0.000 0.432 468 L N -1.525 119.709 121.223 0.019 0.000 2.042 468 L HA -0.258 4.082 4.340 0.000 0.000 0.210 468 L C 2.616 179.407 176.870 -0.131 0.000 1.076 468 L CA 1.170 55.980 54.840 -0.050 0.000 0.749 468 L CB -0.755 41.279 42.059 -0.040 0.000 0.893 468 L HN 0.338 nan 8.230 nan 0.000 0.432 469 M N -0.780 118.772 119.600 -0.081 0.000 2.149 469 M HA -0.232 4.248 4.480 0.000 0.000 0.261 469 M C 2.329 178.580 176.300 -0.083 0.000 1.064 469 M CA 1.856 57.121 55.300 -0.059 0.000 1.102 469 M CB -0.827 31.865 32.600 0.153 0.000 1.369 469 M HN 0.345 nan 8.290 nan 0.000 0.408 470 M N -0.607 118.938 119.600 -0.091 0.000 2.132 470 M HA -0.172 4.308 4.480 0.000 0.000 0.263 470 M C 2.197 178.452 176.300 -0.074 0.000 1.065 470 M CA 1.509 56.747 55.300 -0.104 0.000 1.122 470 M CB -0.621 31.919 32.600 -0.099 0.000 1.365 470 M HN 0.202 nan 8.290 nan 0.000 0.411 471 I N 0.053 120.584 120.570 -0.064 0.000 2.286 471 I HA -0.282 3.889 4.170 0.000 0.000 0.248 471 I C 2.269 178.344 176.117 -0.071 0.000 1.115 471 I CA 1.300 62.557 61.300 -0.072 0.000 1.392 471 I CB -0.287 37.654 38.000 -0.098 0.000 1.065 471 I HN 0.333 nan 8.210 nan 0.000 0.418 472 M N -0.042 119.499 119.600 -0.098 0.000 2.618 472 M HA 0.107 4.588 4.480 0.000 0.000 0.240 472 M C 1.516 177.789 176.300 -0.044 0.000 1.123 472 M CA 0.861 56.109 55.300 -0.087 0.000 1.060 472 M CB 0.186 32.682 32.600 -0.173 0.000 1.535 472 M HN 0.503 nan 8.290 nan 0.000 0.507 473 G N 0.151 108.927 108.800 -0.041 0.000 2.176 473 G HA2 -0.218 3.742 3.960 0.000 0.000 0.253 473 G HA3 -0.218 3.742 3.960 0.000 0.000 0.253 473 G C 0.700 175.587 174.900 -0.021 0.000 0.979 473 G CA 0.286 45.370 45.100 -0.026 0.000 0.641 473 G HN 0.445 nan 8.290 nan 0.000 0.530 474 E N -0.608 119.582 120.200 -0.017 0.000 2.285 474 E HA 0.185 4.535 4.350 0.000 0.000 0.194 474 E C 1.099 177.701 176.600 0.004 0.000 0.997 474 E CA 0.405 56.829 56.400 0.040 0.000 0.845 474 E CB 0.423 30.181 29.700 0.097 0.000 0.782 474 E HN 0.552 nan 8.360 nan 0.000 0.491 475 L N 1.701 122.840 121.223 -0.140 0.000 2.406 475 L HA 0.285 4.626 4.340 0.000 0.000 0.272 475 L C -0.842 175.889 176.870 -0.233 0.000 0.980 475 L CA -0.296 54.325 54.840 -0.365 0.000 0.831 475 L CB 1.713 43.352 42.059 -0.700 0.000 1.253 475 L HN -0.165 nan 8.230 nan 0.000 0.406 476 E N 5.305 125.398 120.200 -0.179 0.000 2.231 476 E HA 0.398 4.748 4.350 0.000 0.000 0.277 476 E C -2.337 174.198 176.600 -0.107 0.000 0.999 476 E CA -1.802 54.531 56.400 -0.112 0.000 0.827 476 E CB 1.263 30.925 29.700 -0.063 0.000 1.101 476 E HN 0.398 nan 8.360 nan 0.000 0.393 477 P HA 0.070 nan 4.420 nan 0.000 0.275 477 P C -0.228 177.064 177.300 -0.013 0.000 1.227 477 P CA 0.014 63.078 63.100 -0.060 0.000 0.781 477 P CB 1.051 32.714 31.700 -0.061 0.000 0.906 478 S N 0.287 116.009 115.700 0.038 0.000 2.439 478 S HA 0.038 4.508 4.470 0.000 0.000 0.224 478 S C 0.402 175.032 174.600 0.050 0.000 1.029 478 S CA 0.714 58.963 58.200 0.083 0.000 0.946 478 S CB -0.008 63.342 63.200 0.250 0.000 0.797 478 S HN 0.543 nan 8.310 nan 0.000 0.504 479 E N -0.520 119.701 120.200 0.035 0.000 2.312 479 E HA 0.559 4.909 4.350 0.000 0.000 0.267 479 E C -0.026 176.562 176.600 -0.020 0.000 0.894 479 E CA -0.429 55.977 56.400 0.010 0.000 0.773 479 E CB 2.170 31.881 29.700 0.018 0.000 1.241 479 E HN 0.283 nan 8.360 nan 0.000 0.432 480 G N 0.089 108.873 108.800 -0.028 0.000 2.728 480 G HA2 0.152 4.112 3.960 0.000 0.000 0.294 480 G HA3 0.152 4.112 3.960 0.000 0.000 0.294 480 G C -0.832 174.035 174.900 -0.055 0.000 1.342 480 G CA -0.331 44.742 45.100 -0.046 0.000 0.866 480 G HN 0.677 nan 8.290 nan 0.000 0.534 481 K N -0.953 119.404 120.400 -0.072 0.000 2.422 481 K HA 0.851 5.171 4.320 0.000 0.000 0.251 481 K C -0.367 176.171 176.600 -0.103 0.000 0.933 481 K CA -0.215 56.028 56.287 -0.075 0.000 0.798 481 K CB 1.651 34.112 32.500 -0.064 0.000 1.238 481 K HN 1.242 nan 8.250 nan 0.000 0.428 482 I N 1.847 122.363 120.570 -0.090 0.000 2.382 482 I HA 0.568 4.738 4.170 0.000 0.000 0.286 482 I C 0.381 176.462 176.117 -0.060 0.000 1.002 482 I CA -1.113 60.126 61.300 -0.101 0.000 1.135 482 I CB 1.822 39.772 38.000 -0.084 0.000 1.288 482 I HN 0.747 nan 8.210 nan 0.000 0.448 483 K N 5.619 125.981 120.400 -0.063 0.000 2.293 483 K HA 0.576 4.896 4.320 0.000 0.000 0.267 483 K C -1.130 175.503 176.600 0.055 0.000 1.010 483 K CA -0.553 55.722 56.287 -0.021 0.000 0.875 483 K CB 1.146 33.623 32.500 -0.038 0.000 1.106 483 K HN 0.822 nan 8.250 nan 0.000 0.450 484 H N 0.228 119.271 119.070 -0.045 0.000 3.085 484 H HA 0.564 5.120 4.556 0.000 0.000 0.356 484 H C -1.919 173.397 175.328 -0.020 0.000 1.178 484 H CA -0.246 55.787 56.048 -0.025 0.000 1.214 484 H CB 2.256 32.008 29.762 -0.018 0.000 1.881 484 H HN 0.576 nan 8.280 nan 0.000 0.538 485 S N 2.940 118.187 115.700 -0.754 0.000 2.672 485 S HA 0.727 5.197 4.470 0.000 0.000 0.291 485 S C -0.722 173.462 174.600 -0.694 0.000 1.145 485 S CA 0.306 58.158 58.200 -0.580 0.000 1.013 485 S CB 1.008 64.059 63.200 -0.248 0.000 1.017 485 S HN 1.149 nan 8.310 nan 0.000 0.487 486 G N 2.991 111.494 108.800 -0.494 0.000 2.321 486 G HA2 0.265 4.225 3.960 0.000 0.000 0.298 486 G HA3 0.265 4.225 3.960 0.000 0.000 0.298 486 G C -1.659 173.248 174.900 0.013 0.000 1.385 486 G CA -1.076 43.918 45.100 -0.177 0.000 0.856 486 G HN 0.749 nan 8.290 nan 0.000 0.584 487 R N -0.087 120.423 120.500 0.016 0.000 2.389 487 R HA 0.542 4.882 4.340 0.000 0.000 0.295 487 R C -0.286 176.015 176.300 0.001 0.000 1.075 487 R CA -0.334 55.773 56.100 0.011 0.000 1.005 487 R CB 0.245 30.532 30.300 -0.022 0.000 0.987 487 R HN 0.397 nan 8.270 nan 0.000 0.452 488 I N 2.417 122.991 120.570 0.007 0.000 2.377 488 I HA 0.136 4.306 4.170 0.000 0.000 0.293 488 I C 0.011 176.091 176.117 -0.062 0.000 0.987 488 I CA -0.327 60.953 61.300 -0.035 0.000 1.185 488 I CB 1.979 39.980 38.000 0.002 0.000 1.341 488 I HN 0.503 nan 8.210 nan 0.000 0.455 489 S N 6.549 122.157 115.700 -0.154 0.000 2.456 489 S HA 0.536 5.006 4.470 0.000 0.000 0.316 489 S C -1.019 173.666 174.600 0.141 0.000 1.089 489 S CA -0.446 57.725 58.200 -0.049 0.000 1.101 489 S CB 0.546 63.632 63.200 -0.190 0.000 0.995 489 S HN 0.361 nan 8.310 nan 0.000 0.468 490 F N 5.584 125.547 119.950 0.021 0.000 2.449 490 F HA 0.583 5.110 4.527 0.000 0.000 0.342 490 F C -0.463 175.374 175.800 0.062 0.000 1.127 490 F CA -1.524 56.502 58.000 0.043 0.000 0.975 490 F CB 0.988 40.011 39.000 0.040 0.000 1.146 490 F HN 0.618 nan 8.300 nan 0.000 0.444 491 C N 6.583 125.738 119.300 -0.243 0.000 2.203 491 C HA 0.624 5.084 4.460 0.000 0.000 0.325 491 C C 0.300 174.843 174.990 -0.746 0.000 1.156 491 C CA -0.264 58.519 59.018 -0.392 0.000 1.597 491 C CB -1.167 26.480 27.740 -0.155 0.000 2.148 491 C HN 0.887 nan 8.230 nan 0.000 0.472 492 S N 3.996 119.109 115.700 -0.979 0.000 2.603 492 S HA 0.285 4.755 4.470 0.000 0.000 0.268 492 S C 0.059 174.493 174.600 -0.278 0.000 1.317 492 S CA -0.159 57.545 58.200 -0.826 0.000 1.012 492 S CB 0.637 63.525 63.200 -0.520 0.000 0.926 492 S HN 0.901 nan 8.310 nan 0.000 0.539 493 Q N 1.119 120.863 119.800 -0.094 0.000 2.392 493 Q HA 0.227 4.567 4.340 0.000 0.000 0.262 493 Q C -0.449 175.574 176.000 0.038 0.000 1.003 493 Q CA 0.191 55.946 55.803 -0.080 0.000 0.888 493 Q CB 0.095 28.826 28.738 -0.011 0.000 1.260 493 Q HN 0.679 nan 8.270 nan 0.000 0.435 494 F N -0.110 119.834 119.950 -0.010 0.000 3.027 494 F HA -0.256 4.271 4.527 0.000 0.000 0.276 494 F C 0.473 176.306 175.800 0.056 0.000 0.967 494 F CA 0.632 58.633 58.000 0.001 0.000 0.929 494 F CB -1.856 37.158 39.000 0.024 0.000 0.873 494 F HN 0.336 nan 8.300 nan 0.000 0.787 495 S N 0.483 116.250 115.700 0.112 0.000 2.549 495 S HA 0.117 4.587 4.470 0.000 0.000 0.283 495 S C -0.012 174.715 174.600 0.211 0.000 1.320 495 S CA -0.458 57.806 58.200 0.107 0.000 1.058 495 S CB 0.540 63.725 63.200 -0.025 0.000 0.882 495 S HN 0.424 nan 8.310 nan 0.000 0.498 496 W N 6.257 127.553 121.300 -0.007 0.000 2.261 496 W HA 0.335 4.995 4.660 0.000 0.000 0.323 496 W C -0.641 175.873 176.519 -0.008 0.000 1.243 496 W CA -0.967 56.378 57.345 -0.001 0.000 1.210 496 W CB 0.639 30.102 29.460 0.005 0.000 1.149 496 W HN 0.445 nan 8.180 nan 0.000 0.562 497 I N 6.581 126.883 120.570 -0.447 0.000 2.365 497 I HA 0.157 4.327 4.170 0.000 0.000 0.291 497 I C 0.482 176.382 176.117 -0.362 0.000 1.004 497 I CA -0.582 60.510 61.300 -0.347 0.000 1.311 497 I CB 1.114 38.889 38.000 -0.376 0.000 1.401 497 I HN 0.241 nan 8.210 nan 0.000 0.491 498 M N 7.448 126.981 119.600 -0.112 0.000 2.409 498 M HA 0.439 4.919 4.480 0.000 0.000 0.329 498 M C -2.275 173.997 176.300 -0.046 0.000 1.180 498 M CA -2.626 52.663 55.300 -0.018 0.000 1.053 498 M CB 0.652 33.292 32.600 0.067 0.000 1.586 498 M HN 0.103 nan 8.290 nan 0.000 0.461 499 P HA 0.336 nan 4.420 nan 0.000 0.264 499 P C 0.066 177.355 177.300 -0.018 0.000 1.183 499 P CA 0.603 63.691 63.100 -0.019 0.000 0.763 499 P CB 0.379 32.083 31.700 0.007 0.000 0.807 500 G N 0.938 109.721 108.800 -0.028 0.000 2.347 500 G HA2 0.189 4.149 3.960 0.000 0.000 0.341 500 G HA3 0.189 4.149 3.960 0.000 0.000 0.341 500 G C -0.506 174.372 174.900 -0.037 0.000 1.287 500 G CA -0.263 44.820 45.100 -0.028 0.000 0.984 500 G HN 0.663 nan 8.290 nan 0.000 0.526 501 T N -1.350 113.181 114.554 -0.038 0.000 2.788 501 T HA 0.558 4.909 4.350 0.000 0.000 0.287 501 T C 1.868 176.545 174.700 -0.039 0.000 1.007 501 T CA 0.222 62.298 62.100 -0.039 0.000 1.005 501 T CB 0.997 69.840 68.868 -0.043 0.000 1.012 501 T HN 0.674 nan 8.240 nan 0.000 0.530 502 I N 0.383 120.937 120.570 -0.027 0.000 2.226 502 I HA -0.093 4.077 4.170 0.000 0.000 0.245 502 I C 2.829 178.947 176.117 0.002 0.000 1.100 502 I CA 1.492 62.785 61.300 -0.011 0.000 1.374 502 I CB -0.386 37.617 38.000 0.005 0.000 1.057 502 I HN 0.786 nan 8.210 nan 0.000 0.413 503 K N 1.151 121.540 120.400 -0.017 0.000 2.032 503 K HA -0.230 4.090 4.320 0.000 0.000 0.209 503 K C 1.997 178.505 176.600 -0.154 0.000 1.048 503 K CA 1.752 57.976 56.287 -0.106 0.000 0.927 503 K CB -0.038 32.311 32.500 -0.252 0.000 0.712 503 K HN 0.305 nan 8.250 nan 0.000 0.441 504 E N 0.181 120.313 120.200 -0.114 0.000 2.110 504 E HA -0.161 4.189 4.350 0.000 0.000 0.193 504 E C 1.882 178.446 176.600 -0.061 0.000 0.988 504 E CA 0.874 57.220 56.400 -0.091 0.000 0.804 504 E CB -0.066 29.597 29.700 -0.061 0.000 0.745 504 E HN 0.359 nan 8.360 nan 0.000 0.458 505 N N 0.488 119.161 118.700 -0.045 0.000 2.289 505 N HA -0.130 4.610 4.740 0.000 0.000 0.184 505 N C 1.792 177.290 175.510 -0.020 0.000 1.016 505 N CA 0.950 53.984 53.050 -0.026 0.000 0.872 505 N CB 0.083 38.551 38.487 -0.031 0.000 0.973 505 N HN 0.218 nan 8.380 nan 0.000 0.433 506 I N 0.875 121.421 120.570 -0.039 0.000 2.429 506 I HA -0.007 4.163 4.170 0.000 0.000 0.247 506 I C 1.493 177.498 176.117 -0.188 0.000 1.099 506 I CA 0.271 61.540 61.300 -0.052 0.000 1.422 506 I CB 0.019 38.035 38.000 0.027 0.000 1.112 506 I HN 0.009 nan 8.210 nan 0.000 0.430 510 V N 0.863 120.819 119.914 0.069 0.000 2.331 510 V HA 0.235 4.356 4.120 0.000 0.000 0.242 510 V C 1.616 177.758 176.094 0.080 0.000 1.034 510 V CA 1.778 64.116 62.300 0.063 0.000 1.027 510 V CB -0.002 31.859 31.823 0.064 0.000 0.667 510 V HN 0.416 nan 8.190 nan 0.000 0.457 511 S N -0.259 115.528 115.700 0.145 0.000 2.465 511 S HA 0.528 4.998 4.470 0.000 0.000 0.279 511 S C -0.404 174.330 174.600 0.223 0.000 1.201 511 S CA -0.433 57.865 58.200 0.163 0.000 1.053 511 S CB -0.114 63.179 63.200 0.155 0.000 0.953 511 S HN 0.501 nan 8.310 nan 0.000 0.488 512 Y N 2.374 122.753 120.300 0.132 0.000 2.365 512 Y HA 0.491 5.042 4.550 0.000 0.000 0.340 512 Y C 0.190 176.190 175.900 0.168 0.000 1.016 512 Y CA -1.119 57.051 58.100 0.117 0.000 1.196 512 Y CB 0.435 38.916 38.460 0.035 0.000 1.167 512 Y HN 0.823 nan 8.280 nan 0.000 0.509 513 D N 2.862 123.419 120.400 0.262 0.000 2.323 513 D HA 0.192 4.833 4.640 0.000 0.000 0.242 513 D C 0.621 177.108 176.300 0.311 0.000 1.347 513 D CA -0.314 53.837 54.000 0.251 0.000 0.988 513 D CB 1.290 42.219 40.800 0.215 0.000 1.314 513 D HN 0.655 nan 8.370 nan 0.000 0.564 514 E N 2.197 122.534 120.200 0.229 0.000 2.106 514 E HA -0.186 4.165 4.350 0.000 0.000 0.192 514 E C 1.371 178.136 176.600 0.276 0.000 0.984 514 E CA 1.156 57.700 56.400 0.240 0.000 0.806 514 E CB -0.140 29.655 29.700 0.158 0.000 0.750 514 E HN 0.634 nan 8.360 nan 0.000 0.458 515 Y N 0.551 120.937 120.300 0.143 0.000 2.163 515 Y HA -0.130 4.420 4.550 0.000 0.000 0.288 515 Y C 2.442 178.417 175.900 0.124 0.000 1.136 515 Y CA 2.137 60.301 58.100 0.106 0.000 1.147 515 Y CB -0.079 38.421 38.460 0.066 0.000 0.987 515 Y HN -0.066 nan 8.280 nan 0.000 0.509 516 R N -1.074 119.620 120.500 0.324 0.000 2.075 516 R HA -0.235 4.105 4.340 0.000 0.000 0.232 516 R C 2.266 178.738 176.300 0.287 0.000 1.126 516 R CA 1.737 57.981 56.100 0.240 0.000 0.963 516 R CB -0.859 29.534 30.300 0.155 0.000 0.858 516 R HN 0.522 nan 8.270 nan 0.000 0.435 517 Y N 1.443 121.936 120.300 0.322 0.000 2.114 517 Y HA -0.264 4.286 4.550 0.000 0.000 0.282 517 Y C 2.214 178.138 175.900 0.040 0.000 1.165 517 Y CA 1.714 59.929 58.100 0.192 0.000 1.148 517 Y CB -0.089 38.413 38.460 0.068 0.000 0.972 517 Y HN -0.035 nan 8.280 nan 0.000 0.504 518 R N 0.270 120.712 120.500 -0.098 0.000 2.081 518 R HA -0.132 4.209 4.340 0.000 0.000 0.235 518 R C 2.617 178.760 176.300 -0.262 0.000 1.131 518 R CA 1.476 57.436 56.100 -0.234 0.000 0.960 518 R CB -1.500 28.719 30.300 -0.135 0.000 0.856 518 R HN 0.589 nan 8.270 nan 0.000 0.436 519 S N 0.282 115.825 115.700 -0.261 0.000 2.382 519 S HA -0.086 4.384 4.470 0.000 0.000 0.228 519 S C 2.221 176.731 174.600 -0.150 0.000 1.027 519 S CA 1.382 59.444 58.200 -0.230 0.000 0.991 519 S CB -0.609 62.436 63.200 -0.258 0.000 0.823 519 S HN 0.035 nan 8.310 nan 0.000 0.469 520 V N 3.299 123.142 119.914 -0.118 0.000 2.323 520 V HA -0.069 4.051 4.120 0.000 0.000 0.244 520 V C 2.554 178.558 176.094 -0.151 0.000 1.041 520 V CA 1.630 63.883 62.300 -0.078 0.000 1.025 520 V CB -0.895 30.958 31.823 0.050 0.000 0.656 520 V HN 0.746 nan 8.190 nan 0.000 0.451 521 I N -1.063 119.329 120.570 -0.297 0.000 2.394 521 I HA -0.182 3.988 4.170 0.000 0.000 0.251 521 I C 2.390 178.397 176.117 -0.184 0.000 1.136 521 I CA 1.932 63.058 61.300 -0.291 0.000 1.425 521 I CB -0.532 37.178 38.000 -0.485 0.000 1.079 521 I HN 0.178 nan 8.210 nan 0.000 0.425 522 K N 1.783 122.076 120.400 -0.177 0.000 2.002 522 K HA -0.124 4.196 4.320 0.000 0.000 0.209 522 K C 2.274 178.818 176.600 -0.093 0.000 1.048 522 K CA 1.647 57.860 56.287 -0.123 0.000 0.930 522 K CB -0.257 32.168 32.500 -0.124 0.000 0.714 522 K HN 0.465 nan 8.250 nan 0.000 0.438 523 A N 0.207 122.972 122.820 -0.092 0.000 2.015 523 A HA -0.113 4.207 4.320 0.000 0.000 0.219 523 A C 1.938 179.498 177.584 -0.040 0.000 1.163 523 A CA 1.349 53.346 52.037 -0.067 0.000 0.646 523 A CB -0.447 18.511 19.000 -0.070 0.000 0.806 523 A HN 0.539 nan 8.150 nan 0.000 0.448 524 C N -0.333 118.944 119.300 -0.039 0.000 2.693 524 C HA 0.284 4.744 4.460 0.000 0.000 0.286 524 C C 0.635 175.618 174.990 -0.011 0.000 1.277 524 C CA -0.200 58.816 59.018 -0.004 0.000 1.705 524 C CB -1.627 26.112 27.740 -0.002 0.000 1.879 524 C HN 0.698 nan 8.230 nan 0.000 0.607 525 Q N -0.400 119.380 119.800 -0.034 0.000 2.453 525 Q HA -0.221 4.119 4.340 0.000 0.000 0.294 525 Q C 0.494 176.473 176.000 -0.035 0.000 1.295 525 Q CA 0.482 56.264 55.803 -0.034 0.000 0.853 525 Q CB -1.535 27.191 28.738 -0.020 0.000 1.193 525 Q HN 0.695 nan 8.270 nan 0.000 0.461 526 L N -0.975 120.216 121.223 -0.054 0.000 2.616 526 L HA 0.043 4.383 4.340 0.000 0.000 0.229 526 L C 2.070 178.906 176.870 -0.056 0.000 1.110 526 L CA 0.053 54.862 54.840 -0.051 0.000 0.884 526 L CB 0.093 42.114 42.059 -0.063 0.000 1.115 526 L HN 0.232 nan 8.230 nan 0.000 0.481 527 E N 0.823 120.983 120.200 -0.066 0.000 2.058 527 E HA -0.264 4.086 4.350 0.000 0.000 0.194 527 E C 2.314 178.893 176.600 -0.035 0.000 0.997 527 E CA 1.754 58.118 56.400 -0.059 0.000 0.801 527 E CB 0.061 29.722 29.700 -0.064 0.000 0.746 527 E HN 0.639 nan 8.360 nan 0.000 0.450 528 E N 2.000 122.181 120.200 -0.030 0.000 2.051 528 E HA -0.228 4.122 4.350 0.000 0.000 0.192 528 E C 1.640 178.230 176.600 -0.016 0.000 0.991 528 E CA 1.651 58.038 56.400 -0.021 0.000 0.799 528 E CB -0.814 28.875 29.700 -0.019 0.000 0.748 528 E HN 0.268 nan 8.360 nan 0.000 0.449 529 D N -0.150 120.240 120.400 -0.017 0.000 2.149 529 D HA -0.097 4.543 4.640 0.000 0.000 0.198 529 D C 2.104 178.398 176.300 -0.011 0.000 0.990 529 D CA 1.412 55.404 54.000 -0.013 0.000 0.839 529 D CB -0.026 40.766 40.800 -0.014 0.000 0.948 529 D HN 0.470 nan 8.370 nan 0.000 0.460 530 I N 1.154 121.718 120.570 -0.011 0.000 2.406 530 I HA -0.208 3.962 4.170 0.000 0.000 0.249 530 I C 2.637 178.754 176.117 0.000 0.000 1.122 530 I CA 0.754 62.053 61.300 -0.001 0.000 1.431 530 I CB -0.049 37.956 38.000 0.008 0.000 1.087 530 I HN -0.042 nan 8.210 nan 0.000 0.424 531 S N 1.142 116.839 115.700 -0.005 0.000 2.453 531 S HA -0.141 4.329 4.470 0.000 0.000 0.231 531 S C 2.224 176.822 174.600 -0.004 0.000 1.005 531 S CA 1.190 59.388 58.200 -0.004 0.000 0.949 531 S CB -0.365 62.831 63.200 -0.007 0.000 0.774 531 S HN 0.383 nan 8.310 nan 0.000 0.510 532 K N 0.794 121.190 120.400 -0.006 0.000 2.116 532 K HA 0.347 4.668 4.320 0.000 0.000 0.203 532 K C 1.099 177.696 176.600 -0.005 0.000 1.052 532 K CA 0.932 57.215 56.287 -0.006 0.000 0.952 532 K CB -1.826 30.669 32.500 -0.007 0.000 0.729 532 K HN 0.749 nan 8.250 nan 0.000 0.446 533 F N 0.410 120.357 119.950 -0.005 0.000 2.496 533 F HA 0.545 5.072 4.527 0.000 0.000 0.344 533 F C 1.969 177.767 175.800 -0.004 0.000 1.155 533 F CA -0.773 57.224 58.000 -0.005 0.000 1.302 533 F CB -0.140 38.857 39.000 -0.006 0.000 1.159 533 F HN 0.472 nan 8.300 nan 0.000 0.595 534 A N 0.726 123.543 122.820 -0.005 0.000 1.855 534 A HA 0.225 4.545 4.320 0.000 0.000 0.215 534 A C 1.915 179.497 177.584 -0.003 0.000 1.191 534 A CA 1.970 54.004 52.037 -0.004 0.000 0.613 534 A CB -1.331 17.666 19.000 -0.005 0.000 0.829 534 A HN 1.809 nan 8.150 nan 0.000 0.442 535 E N -1.441 118.757 120.200 -0.004 0.000 2.489 535 E HA 0.361 4.711 4.350 0.000 0.000 0.193 535 E C 1.110 177.710 176.600 -0.001 0.000 1.057 535 E CA 1.860 58.257 56.400 -0.004 0.000 0.866 535 E CB -1.454 28.241 29.700 -0.008 0.000 0.916 535 E HN 1.462 nan 8.360 nan 0.000 0.500 536 K N -1.645 118.756 120.400 0.002 0.000 1.979 536 K HA -0.320 4.000 4.320 0.000 0.000 0.143 536 K C 1.697 178.305 176.600 0.014 0.000 1.185 536 K CA 2.842 59.135 56.287 0.010 0.000 0.336 536 K CB -2.294 30.216 32.500 0.017 0.000 0.680 536 K HN 1.322 nan 8.250 nan 0.000 0.783 537 D N 0.137 120.555 120.400 0.030 0.000 2.363 537 D HA 0.262 4.902 4.640 0.000 0.000 0.220 537 D C 1.985 178.286 176.300 0.002 0.000 0.994 537 D CA 1.921 55.946 54.000 0.041 0.000 0.890 537 D CB -0.997 39.865 40.800 0.104 0.000 0.906 537 D HN 1.598 nan 8.370 nan 0.000 0.530 538 N N -0.703 117.992 118.700 -0.008 0.000 2.276 538 N HA 0.483 5.223 4.740 0.000 0.000 0.212 538 N C 0.842 176.340 175.510 -0.019 0.000 1.127 538 N CA 0.469 53.505 53.050 -0.022 0.000 0.834 538 N CB -0.505 37.968 38.487 -0.023 0.000 1.014 538 N HN 0.926 nan 8.380 nan 0.000 0.491 539 I N 0.547 121.107 120.570 -0.016 0.000 2.471 539 I HA 0.583 4.753 4.170 0.000 0.000 0.286 539 I C 0.624 176.727 176.117 -0.025 0.000 1.079 539 I CA -0.850 60.439 61.300 -0.018 0.000 1.398 539 I CB 0.312 38.302 38.000 -0.017 0.000 1.403 539 I HN 0.173 nan 8.210 nan 0.000 0.530 540 V N 7.298 127.196 119.914 -0.025 0.000 2.488 540 V HA 0.401 4.521 4.120 0.000 0.000 0.277 540 V C 0.481 176.553 176.094 -0.036 0.000 1.046 540 V CA -0.142 62.141 62.300 -0.029 0.000 0.986 540 V CB 0.560 32.369 31.823 -0.023 0.000 0.989 540 V HN 0.719 nan 8.190 nan 0.000 0.475 541 L N 4.149 125.345 121.223 -0.046 0.000 2.360 541 L HA 0.693 5.033 4.340 0.000 0.000 0.271 541 L C 1.041 177.872 176.870 -0.065 0.000 1.057 541 L CA -0.217 54.585 54.840 -0.063 0.000 0.803 541 L CB 1.155 43.163 42.059 -0.084 0.000 1.207 541 L HN 0.731 nan 8.230 nan 0.000 0.445 542 G N -0.132 108.623 108.800 -0.076 0.000 2.557 542 G HA2 0.473 4.433 3.960 0.000 0.000 0.292 542 G HA3 0.473 4.433 3.960 0.000 0.000 0.292 542 G C -0.303 174.526 174.900 -0.118 0.000 1.237 542 G CA -0.210 44.849 45.100 -0.069 0.000 0.978 542 G HN 0.697 nan 8.290 nan 0.000 0.498 543 E N -1.143 119.013 120.200 -0.074 0.000 2.328 543 E HA 0.453 4.803 4.350 0.000 0.000 0.265 543 E C 1.239 177.633 176.600 -0.343 0.000 1.057 543 E CA 0.460 56.805 56.400 -0.092 0.000 0.916 543 E CB -0.092 29.706 29.700 0.163 0.000 0.993 543 E HN 2.285 nan 8.360 nan 0.000 0.446 544 G N 1.664 109.875 108.800 -0.980 0.000 2.254 544 G HA2 0.121 4.081 3.960 0.000 0.000 0.225 544 G HA3 0.121 4.081 3.960 0.000 0.000 0.225 544 G C 1.543 176.008 174.900 -0.725 0.000 1.003 544 G CA 0.748 44.991 45.100 -1.427 0.000 0.622 544 G HN 2.268 nan 8.290 nan 0.000 0.507 545 G N 0.482 109.020 108.800 -0.437 0.000 2.350 545 G HA2 -0.097 3.863 3.960 0.000 0.000 0.298 545 G HA3 -0.097 3.863 3.960 0.000 0.000 0.298 545 G C 1.087 175.867 174.900 -0.200 0.000 1.037 545 G CA 0.954 45.898 45.100 -0.261 0.000 1.074 545 G HN 2.093 nan 8.290 nan 0.000 0.511 546 I N -2.440 118.030 120.570 -0.167 0.000 2.830 546 I HA 0.029 4.199 4.170 0.000 0.000 0.263 546 I C 2.241 178.317 176.117 -0.069 0.000 1.230 546 I CA 1.581 62.818 61.300 -0.105 0.000 1.480 546 I CB -0.370 37.587 38.000 -0.071 0.000 1.095 546 I HN 0.268 nan 8.210 nan 0.000 0.455 547 T N -0.922 113.591 114.554 -0.069 0.000 3.129 547 T HA 0.328 4.678 4.350 0.000 0.000 0.251 547 T C 0.631 175.304 174.700 -0.046 0.000 1.117 547 T CA -0.077 61.994 62.100 -0.048 0.000 1.034 547 T CB -0.403 68.440 68.868 -0.042 0.000 0.968 547 T HN 0.276 nan 8.240 nan 0.000 0.526 548 L N 2.331 123.518 121.223 -0.060 0.000 2.375 548 L HA 0.512 4.852 4.340 0.000 0.000 0.268 548 L C 0.908 177.754 176.870 -0.040 0.000 1.058 548 L CA -1.116 53.693 54.840 -0.051 0.000 0.803 548 L CB 1.459 43.478 42.059 -0.067 0.000 1.212 548 L HN 0.270 nan 8.230 nan 0.000 0.451 549 S N 0.181 115.867 115.700 -0.024 0.000 2.600 549 S HA 0.130 4.601 4.470 0.000 0.000 0.265 549 S C 1.149 175.741 174.600 -0.013 0.000 1.325 549 S CA -0.150 58.045 58.200 -0.010 0.000 1.002 549 S CB 1.331 64.532 63.200 0.003 0.000 0.921 549 S HN 0.791 nan 8.310 nan 0.000 0.554 550 G N 0.903 109.705 108.800 0.004 0.000 2.422 550 G HA2 0.012 3.972 3.960 0.000 0.000 0.218 550 G HA3 0.012 3.972 3.960 0.000 0.000 0.218 550 G C 1.361 176.272 174.900 0.018 0.000 1.146 550 G CA 0.523 45.619 45.100 -0.007 0.000 0.769 550 G HN 1.023 nan 8.290 nan 0.000 0.547 551 G N 0.045 108.876 108.800 0.051 0.000 2.422 551 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 551 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 551 G C 1.778 176.695 174.900 0.029 0.000 1.146 551 G CA 1.094 46.228 45.100 0.058 0.000 0.769 551 G HN 0.506 nan 8.290 nan 0.000 0.547 552 Q N -0.305 119.499 119.800 0.006 0.000 2.049 552 Q HA 0.020 4.360 4.340 0.000 0.000 0.198 552 Q C 2.881 178.867 176.000 -0.023 0.000 0.971 552 Q CA 0.796 56.593 55.803 -0.009 0.000 0.833 552 Q CB -0.075 28.651 28.738 -0.019 0.000 0.896 552 Q HN 0.402 nan 8.270 nan 0.000 0.434 553 R N 0.203 120.678 120.500 -0.042 0.000 2.091 553 R HA -0.132 4.208 4.340 0.000 0.000 0.238 553 R C 2.286 178.558 176.300 -0.046 0.000 1.136 553 R CA 1.212 57.273 56.100 -0.064 0.000 0.959 553 R CB -0.459 29.783 30.300 -0.096 0.000 0.856 553 R HN 0.197 nan 8.270 nan 0.000 0.437 554 A N 1.459 124.262 122.820 -0.027 0.000 1.883 554 A HA -0.188 4.132 4.320 0.000 0.000 0.217 554 A C 2.137 179.724 177.584 0.005 0.000 1.186 554 A CA 1.379 53.410 52.037 -0.010 0.000 0.624 554 A CB -0.377 18.648 19.000 0.042 0.000 0.822 554 A HN 0.235 nan 8.150 nan 0.000 0.444 555 R N -0.762 119.751 120.500 0.021 0.000 2.115 555 R HA 0.069 4.409 4.340 0.000 0.000 0.226 555 R C 1.948 178.251 176.300 0.005 0.000 1.100 555 R CA 1.298 57.414 56.100 0.028 0.000 0.980 555 R CB -0.396 29.923 30.300 0.031 0.000 0.875 555 R HN 0.573 nan 8.270 nan 0.000 0.445 556 I N 0.252 120.817 120.570 -0.009 0.000 2.252 556 I HA -0.241 3.930 4.170 0.000 0.000 0.245 556 I C 2.013 178.125 176.117 -0.008 0.000 1.102 556 I CA 1.178 62.470 61.300 -0.012 0.000 1.385 556 I CB -0.140 37.845 38.000 -0.026 0.000 1.064 556 I HN 0.063 nan 8.210 nan 0.000 0.414 557 S N 0.774 116.462 115.700 -0.020 0.000 2.383 557 S HA -0.144 4.326 4.470 0.000 0.000 0.227 557 S C 1.874 176.463 174.600 -0.019 0.000 1.026 557 S CA 1.119 59.304 58.200 -0.024 0.000 0.981 557 S CB -0.330 62.842 63.200 -0.046 0.000 0.818 557 S HN 0.309 nan 8.310 nan 0.000 0.472 558 L N 2.140 123.351 121.223 -0.019 0.000 2.027 558 L HA 0.093 4.433 4.340 0.000 0.000 0.206 558 L C 2.370 179.258 176.870 0.030 0.000 1.074 558 L CA 1.898 56.731 54.840 -0.012 0.000 0.745 558 L CB -1.191 40.858 42.059 -0.016 0.000 0.898 558 L HN 0.221 nan 8.230 nan 0.000 0.433 559 A N -0.141 122.697 122.820 0.031 0.000 1.917 559 A HA -0.300 4.020 4.320 0.000 0.000 0.219 559 A C 2.565 180.213 177.584 0.107 0.000 1.182 559 A CA 2.080 54.147 52.037 0.050 0.000 0.633 559 A CB -0.778 18.228 19.000 0.009 0.000 0.819 559 A HN 0.555 nan 8.150 nan 0.000 0.448 560 R N -0.455 120.097 120.500 0.086 0.000 2.083 560 R HA -0.131 4.209 4.340 0.000 0.000 0.237 560 R C 2.326 178.734 176.300 0.179 0.000 1.137 560 R CA 1.585 57.756 56.100 0.118 0.000 0.951 560 R CB -0.444 29.896 30.300 0.068 0.000 0.851 560 R HN 0.450 nan 8.270 nan 0.000 0.434 561 A N 0.173 123.078 122.820 0.140 0.000 1.902 561 A HA -0.086 4.235 4.320 0.000 0.000 0.217 561 A C 2.252 180.022 177.584 0.311 0.000 1.181 561 A CA 1.517 53.666 52.037 0.187 0.000 0.623 561 A CB -0.422 18.654 19.000 0.127 0.000 0.818 561 A HN 0.246 nan 8.150 nan 0.000 0.443 562 V N -1.614 118.434 119.914 0.223 0.000 2.453 562 V HA -0.217 3.904 4.120 0.000 0.000 0.247 562 V C 2.302 178.529 176.094 0.222 0.000 1.048 562 V CA 1.798 64.188 62.300 0.151 0.000 1.049 562 V CB -0.931 30.904 31.823 0.019 0.000 0.672 562 V HN 0.718 nan 8.190 nan 0.000 0.457 563 Y N 1.624 122.002 120.300 0.130 0.000 2.224 563 Y HA -0.076 4.474 4.550 0.000 0.000 0.289 563 Y C 1.593 177.596 175.900 0.172 0.000 1.146 563 Y CA 1.158 59.339 58.100 0.135 0.000 1.182 563 Y CB -0.039 38.502 38.460 0.134 0.000 0.983 563 Y HN 0.117 nan 8.280 nan 0.000 0.524 564 K N 2.067 122.630 120.400 0.271 0.000 2.484 564 K HA -0.132 4.188 4.320 0.000 0.000 0.280 564 K C -0.670 175.997 176.600 0.111 0.000 1.013 564 K CA 0.316 56.695 56.287 0.153 0.000 1.029 564 K CB 0.104 32.695 32.500 0.153 0.000 0.902 564 K HN 0.142 nan 8.250 nan 0.000 0.481 565 D N 3.431 123.837 120.400 0.009 0.000 2.383 565 D HA 0.242 4.882 4.640 0.000 0.000 0.245 565 D C -1.161 175.140 176.300 0.001 0.000 1.263 565 D CA -0.045 53.976 54.000 0.035 0.000 0.936 565 D CB 0.394 41.186 40.800 -0.014 0.000 1.053 565 D HN 0.549 nan 8.370 nan 0.000 0.507 566 A N 3.297 126.089 122.820 -0.047 0.000 2.435 566 A HA 0.489 4.809 4.320 0.000 0.000 0.296 566 A C 0.423 177.926 177.584 -0.135 0.000 1.147 566 A CA -0.667 51.221 52.037 -0.248 0.000 0.775 566 A CB 1.300 19.910 19.000 -0.650 0.000 1.340 566 A HN 0.445 nan 8.150 nan 0.000 0.427 567 D N -0.833 119.514 120.400 -0.089 0.000 2.355 567 D HA 0.166 4.806 4.640 0.000 0.000 0.206 567 D C -0.454 175.897 176.300 0.085 0.000 1.010 567 D CA 0.833 54.859 54.000 0.043 0.000 0.875 567 D CB 0.645 41.482 40.800 0.062 0.000 0.966 567 D HN 0.209 nan 8.370 nan 0.000 0.512 568 L N 0.611 121.807 121.223 -0.044 0.000 2.438 568 L HA 0.318 4.659 4.340 0.000 0.000 0.270 568 L C -2.004 174.771 176.870 -0.158 0.000 0.972 568 L CA -0.860 53.981 54.840 0.002 0.000 0.831 568 L CB 1.652 43.701 42.059 -0.018 0.000 1.273 568 L HN -0.237 nan 8.230 nan 0.000 0.405 569 Y N 5.565 125.904 120.300 0.066 0.000 2.331 569 Y HA 0.595 5.145 4.550 0.000 0.000 0.338 569 Y C -0.416 175.533 175.900 0.082 0.000 0.976 569 Y CA -0.560 57.585 58.100 0.075 0.000 1.137 569 Y CB 1.526 40.021 38.460 0.059 0.000 1.172 569 Y HN 0.385 nan 8.280 nan 0.000 0.478 570 L N 5.976 127.339 121.223 0.234 0.000 2.301 570 L HA 0.437 4.777 4.340 0.000 0.000 0.278 570 L C -0.910 176.118 176.870 0.264 0.000 1.022 570 L CA -0.376 54.606 54.840 0.235 0.000 0.854 570 L CB 0.677 42.880 42.059 0.240 0.000 1.226 570 L HN 0.522 nan 8.230 nan 0.000 0.429 571 L N 3.124 124.441 121.223 0.156 0.000 2.283 571 L HA 0.335 4.675 4.340 0.000 0.000 0.281 571 L C -0.261 176.619 176.870 0.017 0.000 1.033 571 L CA -0.340 54.528 54.840 0.045 0.000 0.848 571 L CB 1.123 43.171 42.059 -0.017 0.000 1.226 571 L HN 0.453 nan 8.230 nan 0.000 0.429 572 D N 2.869 123.278 120.400 0.016 0.000 2.456 572 D HA 0.123 4.763 4.640 0.000 0.000 0.219 572 D C 0.252 176.526 176.300 -0.042 0.000 1.126 572 D CA -0.045 53.987 54.000 0.052 0.000 0.890 572 D CB 0.674 41.580 40.800 0.177 0.000 1.025 572 D HN 0.485 nan 8.370 nan 0.000 0.511 573 S N 3.808 119.476 115.700 -0.053 0.000 3.447 573 S HA -0.132 4.338 4.470 0.000 0.000 0.371 573 S C -1.475 173.028 174.600 -0.162 0.000 0.951 573 S CA 0.201 58.355 58.200 -0.076 0.000 1.269 573 S CB -0.781 62.409 63.200 -0.018 0.000 0.919 573 S HN 0.592 nan 8.310 nan 0.000 0.516 574 P HA 0.043 nan 4.420 nan 0.000 0.233 574 P C 0.606 177.739 177.300 -0.278 0.000 1.167 574 P CA 0.755 63.616 63.100 -0.398 0.000 0.770 574 P CB -0.089 31.249 31.700 -0.604 0.000 0.837 575 F N -0.610 119.368 119.950 0.047 0.000 2.695 575 F HA 0.382 4.909 4.527 0.000 0.000 0.303 575 F C 2.352 178.171 175.800 0.032 0.000 1.091 575 F CA -0.347 57.683 58.000 0.050 0.000 1.300 575 F CB -1.221 37.822 39.000 0.071 0.000 1.071 575 F HN -0.092 nan 8.300 nan 0.000 0.578 576 G N -0.348 108.543 108.800 0.151 0.000 2.469 576 G HA2 -0.300 3.660 3.960 0.000 0.000 0.220 576 G HA3 -0.300 3.660 3.960 0.000 0.000 0.220 576 G C 1.037 175.856 174.900 -0.135 0.000 1.136 576 G CA 0.918 46.027 45.100 0.015 0.000 0.759 576 G HN 0.438 nan 8.290 nan 0.000 0.562 577 Y N 0.058 120.359 120.300 0.002 0.000 2.571 577 Y HA 0.465 5.015 4.550 0.000 0.000 0.275 577 Y C 0.755 176.670 175.900 0.024 0.000 1.179 577 Y CA -0.648 57.453 58.100 0.001 0.000 1.242 577 Y CB 0.333 38.779 38.460 -0.022 0.000 1.126 577 Y HN -0.045 nan 8.280 nan 0.000 0.524 578 L N 1.522 122.821 121.223 0.128 0.000 2.343 578 L HA 0.225 4.565 4.340 0.000 0.000 0.275 578 L C 0.284 177.174 176.870 0.033 0.000 1.056 578 L CA -0.983 53.914 54.840 0.095 0.000 0.804 578 L CB 0.831 42.969 42.059 0.131 0.000 1.203 578 L HN 0.258 nan 8.230 nan 0.000 0.440 579 D N 1.450 121.860 120.400 0.016 0.000 2.361 579 D HA -0.004 4.636 4.640 0.000 0.000 0.239 579 D C 1.205 177.489 176.300 -0.027 0.000 1.200 579 D CA -0.405 53.589 54.000 -0.010 0.000 0.915 579 D CB 1.659 42.453 40.800 -0.008 0.000 1.170 579 D HN 0.356 nan 8.370 nan 0.000 0.444 580 V N -0.446 119.444 119.914 -0.041 0.000 2.392 580 V HA -0.242 3.878 4.120 0.000 0.000 0.249 580 V C 2.411 178.469 176.094 -0.062 0.000 1.059 580 V CA 1.144 63.409 62.300 -0.058 0.000 1.051 580 V CB -1.094 30.691 31.823 -0.064 0.000 0.658 580 V HN 0.517 nan 8.190 nan 0.000 0.455 581 L N 1.136 122.330 121.223 -0.047 0.000 2.005 581 L HA -0.056 4.284 4.340 0.000 0.000 0.207 581 L C 2.643 179.482 176.870 -0.053 0.000 1.072 581 L CA 2.785 57.598 54.840 -0.045 0.000 0.744 581 L CB -1.129 40.910 42.059 -0.033 0.000 0.895 581 L HN 0.388 nan 8.230 nan 0.000 0.433 582 T N -0.601 113.927 114.554 -0.043 0.000 2.720 582 T HA -0.274 4.076 4.350 0.000 0.000 0.268 582 T C 1.691 176.337 174.700 -0.090 0.000 1.037 582 T CA 1.709 63.784 62.100 -0.042 0.000 1.144 582 T CB -0.279 68.584 68.868 -0.009 0.000 0.864 582 T HN 0.538 nan 8.240 nan 0.000 0.444 583 E N 1.135 121.261 120.200 -0.124 0.000 2.038 583 E HA -0.241 4.109 4.350 0.000 0.000 0.195 583 E C 2.399 178.776 176.600 -0.371 0.000 1.000 583 E CA 1.756 57.965 56.400 -0.319 0.000 0.803 583 E CB -0.129 29.449 29.700 -0.203 0.000 0.750 583 E HN 0.309 nan 8.360 nan 0.000 0.448 584 K N 0.506 120.808 120.400 -0.164 0.000 2.032 584 K HA -0.221 4.099 4.320 0.000 0.000 0.209 584 K C 1.896 178.468 176.600 -0.046 0.000 1.048 584 K CA 2.097 58.347 56.287 -0.062 0.000 0.927 584 K CB -0.565 31.913 32.500 -0.036 0.000 0.712 584 K HN 0.476 nan 8.250 nan 0.000 0.441 585 E N -0.319 119.838 120.200 -0.071 0.000 2.106 585 E HA -0.009 4.341 4.350 0.000 0.000 0.192 585 E C 2.175 178.732 176.600 -0.072 0.000 0.984 585 E CA 1.656 58.023 56.400 -0.057 0.000 0.806 585 E CB -0.177 29.494 29.700 -0.048 0.000 0.750 585 E HN 0.503 nan 8.360 nan 0.000 0.458 586 I N 0.219 120.727 120.570 -0.104 0.000 2.406 586 I HA -0.167 4.003 4.170 0.000 0.000 0.249 586 I C 2.153 178.231 176.117 -0.065 0.000 1.122 586 I CA 0.478 61.740 61.300 -0.063 0.000 1.431 586 I CB -0.148 37.866 38.000 0.023 0.000 1.087 586 I HN 0.080 nan 8.210 nan 0.000 0.424 587 F N 2.488 122.184 119.950 -0.423 0.000 2.091 587 F HA -0.347 4.180 4.527 0.000 0.000 0.299 587 F C 2.709 178.413 175.800 -0.161 0.000 1.103 587 F CA 2.538 60.332 58.000 -0.344 0.000 1.228 587 F CB -0.384 38.255 39.000 -0.603 0.000 0.984 587 F HN 0.129 nan 8.300 nan 0.000 0.477 588 E N 0.255 120.344 120.200 -0.185 0.000 2.007 588 E HA -0.220 4.130 4.350 0.000 0.000 0.194 588 E C 2.167 178.643 176.600 -0.206 0.000 0.999 588 E CA 1.935 58.203 56.400 -0.221 0.000 0.811 588 E CB -1.496 28.156 29.700 -0.079 0.000 0.762 588 E HN 0.589 nan 8.360 nan 0.000 0.450 589 S N -1.030 114.591 115.700 -0.130 0.000 2.383 589 S HA -0.121 4.349 4.470 0.000 0.000 0.227 589 S C 2.379 176.912 174.600 -0.112 0.000 1.026 589 S CA 1.239 59.376 58.200 -0.105 0.000 0.981 589 S CB -0.806 62.349 63.200 -0.075 0.000 0.818 589 S HN 0.740 nan 8.310 nan 0.000 0.472 590 C N 0.571 119.808 119.300 -0.105 0.000 2.823 590 C HA 0.299 4.759 4.460 0.000 0.000 0.284 590 C C 2.651 177.558 174.990 -0.137 0.000 1.358 590 C CA 0.502 59.470 59.018 -0.084 0.000 1.697 590 C CB -0.957 26.782 27.740 -0.002 0.000 2.137 590 C HN 0.433 nan 8.230 nan 0.000 0.564 591 V N 0.585 120.402 119.914 -0.161 0.000 2.358 591 V HA -0.204 3.916 4.120 0.000 0.000 0.246 591 V C 2.483 178.382 176.094 -0.326 0.000 1.047 591 V CA 2.456 64.623 62.300 -0.221 0.000 1.035 591 V CB -0.771 30.953 31.823 -0.166 0.000 0.658 591 V HN 0.790 nan 8.190 nan 0.000 0.452 592 C N -1.211 117.816 119.300 -0.455 0.000 2.507 592 C HA 0.071 4.531 4.460 0.000 0.000 0.280 592 C C 2.606 177.464 174.990 -0.219 0.000 1.345 592 C CA 0.335 59.124 59.018 -0.382 0.000 1.736 592 C CB -0.401 27.042 27.740 -0.495 0.000 2.060 592 C HN 0.525 nan 8.230 nan 0.000 0.498 593 K N 0.099 120.386 120.400 -0.188 0.000 2.214 593 K HA 0.134 4.454 4.320 0.000 0.000 0.210 593 K C 1.772 178.311 176.600 -0.102 0.000 1.036 593 K CA 0.289 56.502 56.287 -0.124 0.000 0.958 593 K CB -0.465 31.971 32.500 -0.107 0.000 0.973 593 K HN 0.097 nan 8.250 nan 0.000 0.466 594 L N 1.242 122.402 121.223 -0.106 0.000 2.079 594 L HA -0.068 4.272 4.340 0.000 0.000 0.210 594 L C 1.614 178.419 176.870 -0.109 0.000 1.081 594 L CA 1.773 56.558 54.840 -0.092 0.000 0.752 594 L CB -0.068 41.936 42.059 -0.091 0.000 0.896 594 L HN 0.209 nan 8.230 nan 0.000 0.433 595 M N -1.589 117.923 119.600 -0.147 0.000 2.549 595 M HA 0.197 4.677 4.480 0.000 0.000 0.273 595 M C 1.766 177.990 176.300 -0.126 0.000 1.213 595 M CA 0.333 55.524 55.300 -0.182 0.000 0.976 595 M CB 0.060 32.505 32.600 -0.257 0.000 1.457 595 M HN 0.266 nan 8.290 nan 0.000 0.485 596 A N 1.490 124.252 122.820 -0.096 0.000 1.948 596 A HA -0.176 4.144 4.320 0.000 0.000 0.220 596 A C 1.637 179.201 177.584 -0.035 0.000 1.177 596 A CA 1.794 53.791 52.037 -0.068 0.000 0.636 596 A CB -0.670 18.295 19.000 -0.057 0.000 0.815 596 A HN 0.665 nan 8.150 nan 0.000 0.449 597 N N -1.001 117.684 118.700 -0.024 0.000 2.235 597 N HA 0.061 4.801 4.740 0.000 0.000 0.209 597 N C -0.565 174.963 175.510 0.029 0.000 1.122 597 N CA -0.161 52.893 53.050 0.006 0.000 0.845 597 N CB 0.351 38.845 38.487 0.011 0.000 1.004 597 N HN 0.156 nan 8.380 nan 0.000 0.499 598 K N 1.119 121.527 120.400 0.014 0.000 2.138 598 K HA 0.249 4.569 4.320 0.000 0.000 0.263 598 K C -0.275 176.392 176.600 0.112 0.000 0.965 598 K CA -0.260 56.070 56.287 0.072 0.000 0.868 598 K CB 1.567 34.032 32.500 -0.058 0.000 1.083 598 K HN -0.130 nan 8.250 nan 0.000 0.443 599 T N 3.833 118.500 114.554 0.188 0.000 2.752 599 T HA 0.251 4.602 4.350 0.000 0.000 0.295 599 T C 0.184 175.016 174.700 0.221 0.000 0.923 599 T CA -0.161 62.044 62.100 0.175 0.000 1.112 599 T CB 0.168 69.139 68.868 0.171 0.000 0.884 599 T HN 0.229 nan 8.240 nan 0.000 0.525 600 R N 2.664 123.258 120.500 0.157 0.000 2.628 600 R HA 0.615 4.956 4.340 0.000 0.000 0.288 600 R C -0.816 175.557 176.300 0.122 0.000 0.980 600 R CA -0.659 55.534 56.100 0.155 0.000 0.891 600 R CB 1.973 32.326 30.300 0.089 0.000 1.188 600 R HN 0.555 nan 8.270 nan 0.000 0.450 601 I N 3.944 124.585 120.570 0.119 0.000 2.410 601 I HA 0.285 4.455 4.170 0.000 0.000 0.286 601 I C -1.148 175.024 176.117 0.092 0.000 1.009 601 I CA -0.929 60.420 61.300 0.082 0.000 1.111 601 I CB 1.753 39.781 38.000 0.046 0.000 1.262 601 I HN 0.281 nan 8.210 nan 0.000 0.443 602 L N 8.368 129.647 121.223 0.094 0.000 2.305 602 L HA 0.521 4.861 4.340 0.000 0.000 0.284 602 L C -0.690 176.234 176.870 0.090 0.000 1.013 602 L CA -0.402 54.495 54.840 0.095 0.000 0.819 602 L CB 1.662 43.811 42.059 0.150 0.000 1.227 602 L HN 0.287 nan 8.230 nan 0.000 0.417 603 V N 4.765 124.720 119.914 0.068 0.000 2.408 603 V HA 0.532 4.652 4.120 0.000 0.000 0.267 603 V C 0.340 176.481 176.094 0.078 0.000 1.047 603 V CA -0.036 62.308 62.300 0.072 0.000 0.937 603 V CB 0.815 32.681 31.823 0.072 0.000 0.999 603 V HN 0.901 nan 8.190 nan 0.000 0.472 604 T N 2.824 117.439 114.554 0.102 0.000 2.916 604 T HA 0.595 4.946 4.350 0.000 0.000 0.305 604 T C 0.669 175.408 174.700 0.066 0.000 1.119 604 T CA 0.279 62.462 62.100 0.138 0.000 1.008 604 T CB 1.900 70.938 68.868 0.283 0.000 1.129 604 T HN 0.716 nan 8.240 nan 0.000 0.480 605 S N 2.494 118.210 115.700 0.027 0.000 2.577 605 S HA 0.358 4.828 4.470 0.000 0.000 0.219 605 S C 0.598 175.114 174.600 -0.140 0.000 0.962 605 S CA 0.054 58.225 58.200 -0.048 0.000 0.921 605 S CB 0.079 63.252 63.200 -0.045 0.000 0.789 605 S HN 0.420 nan 8.310 nan 0.000 0.497 606 K N 0.555 120.811 120.400 -0.239 0.000 2.376 606 K HA 0.374 4.694 4.320 0.000 0.000 0.257 606 K C 0.296 176.692 176.600 -0.340 0.000 0.939 606 K CA -0.692 55.336 56.287 -0.431 0.000 0.809 606 K CB 1.615 33.540 32.500 -0.958 0.000 1.121 606 K HN 0.137 nan 8.250 nan 0.000 0.425 607 M N 3.397 122.863 119.600 -0.223 0.000 2.149 607 M HA -0.222 4.258 4.480 0.000 0.000 0.261 607 M C 2.099 178.289 176.300 -0.183 0.000 1.064 607 M CA 2.559 57.794 55.300 -0.107 0.000 1.102 607 M CB -0.454 32.123 32.600 -0.038 0.000 1.369 607 M HN 0.853 nan 8.290 nan 0.000 0.408 608 E N -0.801 119.237 120.200 -0.271 0.000 2.130 608 E HA -0.262 4.088 4.350 0.000 0.000 0.196 608 E C 1.735 178.207 176.600 -0.213 0.000 0.998 608 E CA 2.327 58.578 56.400 -0.249 0.000 0.806 608 E CB -1.658 27.902 29.700 -0.233 0.000 0.738 608 E HN 0.912 nan 8.360 nan 0.000 0.459 609 H N -0.404 118.411 119.070 -0.425 0.000 2.470 609 H HA 0.219 4.775 4.556 0.000 0.000 0.289 609 H C 2.379 177.623 175.328 -0.139 0.000 1.033 609 H CA 0.584 56.307 56.048 -0.542 0.000 1.331 609 H CB 0.161 29.483 29.762 -0.733 0.000 1.414 609 H HN 0.266 nan 8.280 nan 0.000 0.545 610 L N 0.912 122.128 121.223 -0.011 0.000 2.056 610 L HA -0.161 4.179 4.340 0.000 0.000 0.207 610 L C 2.987 179.784 176.870 -0.122 0.000 1.078 610 L CA 1.420 56.302 54.840 0.070 0.000 0.749 610 L CB -0.656 41.526 42.059 0.206 0.000 0.901 610 L HN 0.355 nan 8.230 nan 0.000 0.433 611 K N 0.552 120.575 120.400 -0.628 0.000 2.103 611 K HA -0.182 4.138 4.320 0.000 0.000 0.207 611 K C 2.143 178.536 176.600 -0.346 0.000 1.048 611 K CA 1.765 57.401 56.287 -1.086 0.000 0.930 611 K CB -0.748 31.132 32.500 -1.033 0.000 0.716 611 K HN 0.219 nan 8.250 nan 0.000 0.444 612 K N -0.617 119.737 120.400 -0.077 0.000 2.393 612 K HA 0.479 4.799 4.320 0.000 0.000 0.193 612 K C 1.025 177.694 176.600 0.115 0.000 1.026 612 K CA 0.230 56.561 56.287 0.074 0.000 1.064 612 K CB 0.079 32.725 32.500 0.243 0.000 0.833 612 K HN 0.745 nan 8.250 nan 0.000 0.521 613 A N 1.575 124.474 122.820 0.131 0.000 2.371 613 A HA 0.219 4.539 4.320 0.000 0.000 0.257 613 A C 0.720 178.380 177.584 0.127 0.000 1.089 613 A CA -0.309 51.819 52.037 0.151 0.000 0.794 613 A CB 0.203 19.310 19.000 0.179 0.000 1.029 613 A HN 0.231 nan 8.150 nan 0.000 0.488 614 D N 0.167 120.635 120.400 0.113 0.000 2.183 614 D HA 0.028 4.668 4.640 0.000 0.000 0.203 614 D C 0.332 176.698 176.300 0.110 0.000 0.969 614 D CA 1.481 55.542 54.000 0.101 0.000 0.842 614 D CB 0.244 41.097 40.800 0.088 0.000 0.957 614 D HN 0.461 nan 8.370 nan 0.000 0.484 615 K N -0.678 119.800 120.400 0.130 0.000 2.536 615 K HA 0.550 4.870 4.320 0.000 0.000 0.269 615 K C -1.527 175.179 176.600 0.177 0.000 0.965 615 K CA -0.483 55.880 56.287 0.127 0.000 0.860 615 K CB 2.590 35.176 32.500 0.144 0.000 1.423 615 K HN -0.233 nan 8.250 nan 0.000 0.438 616 I N 2.581 123.277 120.570 0.211 0.000 2.533 616 I HA 0.399 4.569 4.170 0.000 0.000 0.290 616 I C -1.441 174.863 176.117 0.311 0.000 1.056 616 I CA -1.076 60.399 61.300 0.292 0.000 1.057 616 I CB 1.849 40.113 38.000 0.439 0.000 1.240 616 I HN 0.314 nan 8.210 nan 0.000 0.423 617 L N 7.962 129.331 121.223 0.243 0.000 2.319 617 L HA 0.621 4.961 4.340 0.000 0.000 0.281 617 L C -0.984 176.036 176.870 0.251 0.000 1.005 617 L CA -0.120 54.850 54.840 0.216 0.000 0.828 617 L CB 1.124 43.173 42.059 -0.016 0.000 1.227 617 L HN 0.406 nan 8.230 nan 0.000 0.415 618 I N 6.202 126.996 120.570 0.374 0.000 2.321 618 I HA 0.355 4.525 4.170 0.000 0.000 0.291 618 I C -0.504 175.836 176.117 0.372 0.000 0.998 618 I CA -0.454 61.083 61.300 0.395 0.000 1.227 618 I CB 1.217 39.552 38.000 0.559 0.000 1.368 618 I HN 0.466 nan 8.210 nan 0.000 0.466 619 L N 5.834 127.228 121.223 0.284 0.000 2.334 619 L HA 0.520 4.860 4.340 0.000 0.000 0.275 619 L C -0.672 176.381 176.870 0.305 0.000 1.036 619 L CA -0.717 54.273 54.840 0.249 0.000 0.807 619 L CB 1.399 43.548 42.059 0.149 0.000 1.231 619 L HN 0.559 nan 8.230 nan 0.000 0.438 620 H N 1.541 120.698 119.070 0.145 0.000 3.149 620 H HA 0.185 4.741 4.556 0.000 0.000 0.334 620 H C -0.813 174.540 175.328 0.040 0.000 1.000 620 H CA -0.560 55.534 56.048 0.075 0.000 1.415 620 H CB 0.917 30.662 29.762 -0.028 0.000 1.819 620 H HN 0.677 nan 8.280 nan 0.000 0.486 621 E N 3.665 123.630 120.200 -0.391 0.000 2.360 621 E HA -0.263 4.087 4.350 0.000 0.000 0.238 621 E C 0.945 177.493 176.600 -0.086 0.000 1.186 621 E CA 1.025 57.275 56.400 -0.252 0.000 0.719 621 E CB -1.283 28.239 29.700 -0.297 0.000 1.236 621 E HN 1.197 nan 8.360 nan 0.000 0.386 622 G N -1.009 107.769 108.800 -0.036 0.000 2.225 622 G HA2 -0.364 3.596 3.960 0.000 0.000 0.254 622 G HA3 -0.364 3.596 3.960 0.000 0.000 0.254 622 G C 0.244 175.142 174.900 -0.004 0.000 0.988 622 G CA 0.510 45.596 45.100 -0.023 0.000 0.625 622 G HN 0.991 nan 8.290 nan 0.000 0.527 623 S N -0.919 114.802 115.700 0.035 0.000 2.677 623 S HA 0.773 5.243 4.470 0.000 0.000 0.304 623 S C -0.010 174.664 174.600 0.123 0.000 1.108 623 S CA 0.383 58.619 58.200 0.059 0.000 0.944 623 S CB 1.991 65.221 63.200 0.049 0.000 1.127 623 S HN 1.391 nan 8.310 nan 0.000 0.511 624 S N 0.330 116.096 115.700 0.109 0.000 2.455 624 S HA 0.177 4.647 4.470 0.000 0.000 0.278 624 S C 0.254 174.969 174.600 0.191 0.000 1.216 624 S CA -0.528 57.760 58.200 0.146 0.000 1.055 624 S CB -0.421 62.831 63.200 0.085 0.000 0.939 624 S HN 0.791 nan 8.310 nan 0.000 0.494 625 Y N 6.018 126.423 120.300 0.176 0.000 2.397 625 Y HA 0.376 4.926 4.550 0.000 0.000 0.292 625 Y C -0.097 175.975 175.900 0.286 0.000 1.115 625 Y CA 0.192 58.407 58.100 0.192 0.000 1.208 625 Y CB 0.320 38.910 38.460 0.215 0.000 1.046 625 Y HN 0.698 nan 8.280 nan 0.000 0.552 626 F N 0.608 120.607 119.950 0.082 0.000 2.635 626 F HA 0.390 4.917 4.527 0.000 0.000 0.314 626 F C -2.341 173.573 175.800 0.190 0.000 1.119 626 F CA -1.514 56.498 58.000 0.020 0.000 1.000 626 F CB 1.029 40.062 39.000 0.056 0.000 1.278 626 F HN -0.159 nan 8.300 nan 0.000 0.446 627 Y N 5.009 124.766 120.300 -0.904 0.000 2.386 627 Y HA 0.808 5.358 4.550 0.000 0.000 0.334 627 Y C -0.526 174.745 175.900 -1.047 0.000 1.002 627 Y CA -0.418 57.240 58.100 -0.737 0.000 1.068 627 Y CB 1.785 40.086 38.460 -0.265 0.000 1.203 627 Y HN 1.054 nan 8.280 nan 0.000 0.443 628 G N 2.238 110.291 108.800 -1.244 0.000 2.343 628 G HA2 0.358 4.318 3.960 0.000 0.000 0.289 628 G HA3 0.358 4.318 3.960 0.000 0.000 0.289 628 G C -0.933 173.886 174.900 -0.135 0.000 1.295 628 G CA -0.355 44.285 45.100 -0.768 0.000 0.869 628 G HN 0.903 nan 8.290 nan 0.000 0.522 629 T N -1.976 112.606 114.554 0.045 0.000 2.824 629 T HA 0.514 4.864 4.350 0.000 0.000 0.277 629 T C 1.144 176.021 174.700 0.294 0.000 0.975 629 T CA 0.317 62.515 62.100 0.164 0.000 0.966 629 T CB 1.258 70.190 68.868 0.106 0.000 1.054 629 T HN 0.872 nan 8.240 nan 0.000 0.533 630 F N 0.694 120.714 119.950 0.118 0.000 2.259 630 F HA 0.030 4.557 4.527 0.000 0.000 0.298 630 F C 2.635 178.455 175.800 0.034 0.000 1.088 630 F CA 1.394 59.435 58.000 0.069 0.000 1.358 630 F CB -0.639 38.391 39.000 0.050 0.000 1.040 630 F HN 0.610 nan 8.300 nan 0.000 0.505 631 S N 0.293 116.060 115.700 0.111 0.000 2.359 631 S HA -0.267 4.203 4.470 0.000 0.000 0.223 631 S C 1.849 176.413 174.600 -0.061 0.000 1.039 631 S CA 1.851 60.056 58.200 0.008 0.000 1.042 631 S CB -0.483 62.754 63.200 0.062 0.000 0.915 631 S HN 0.507 nan 8.310 nan 0.000 0.439 632 E N 0.390 120.608 120.200 0.029 0.000 2.085 632 E HA -0.149 4.201 4.350 0.000 0.000 0.194 632 E C 2.092 178.681 176.600 -0.018 0.000 0.994 632 E CA 0.970 57.423 56.400 0.088 0.000 0.801 632 E CB -0.219 29.609 29.700 0.214 0.000 0.743 632 E HN 0.252 nan 8.360 nan 0.000 0.453 633 L N 1.198 122.275 121.223 -0.243 0.000 2.056 633 L HA -0.202 4.139 4.340 0.000 0.000 0.207 633 L C 2.167 178.690 176.870 -0.579 0.000 1.078 633 L CA 1.762 56.130 54.840 -0.786 0.000 0.749 633 L CB -0.334 41.158 42.059 -0.947 0.000 0.901 633 L HN 0.078 nan 8.230 nan 0.000 0.433 634 Q N -0.373 119.058 119.800 -0.615 0.000 2.096 634 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 634 Q C 2.118 177.969 176.000 -0.247 0.000 0.982 634 Q CA 1.994 57.514 55.803 -0.472 0.000 0.850 634 Q CB -0.457 28.024 28.738 -0.427 0.000 0.901 634 Q HN 0.852 nan 8.270 nan 0.000 0.422 635 N N 0.184 118.776 118.700 -0.181 0.000 2.348 635 N HA -0.093 4.647 4.740 0.000 0.000 0.185 635 N C 0.839 176.295 175.510 -0.091 0.000 1.019 635 N CA 0.865 53.855 53.050 -0.100 0.000 0.880 635 N CB -0.201 38.253 38.487 -0.054 0.000 0.965 635 N HN -0.059 nan 8.380 nan 0.000 0.437 640 F N 1.586 121.509 119.950 -0.045 0.000 2.087 640 F HA -0.278 4.249 4.527 0.000 0.000 0.299 640 F C 2.572 178.262 175.800 -0.183 0.000 1.100 640 F CA 3.775 61.663 58.000 -0.187 0.000 1.226 640 F CB -0.121 38.609 39.000 -0.451 0.000 0.983 640 F HN 0.448 nan 8.300 nan 0.000 0.479 641 S N 0.236 115.766 115.700 -0.284 0.000 2.387 641 S HA -0.271 4.199 4.470 0.000 0.000 0.230 641 S C 2.267 176.696 174.600 -0.286 0.000 1.035 641 S CA 1.828 59.829 58.200 -0.332 0.000 1.014 641 S CB -1.474 61.657 63.200 -0.114 0.000 0.836 641 S HN 0.634 nan 8.310 nan 0.000 0.466 642 S N 1.612 117.198 115.700 -0.190 0.000 2.423 642 S HA 0.109 4.579 4.470 0.000 0.000 0.231 642 S C 2.066 176.570 174.600 -0.161 0.000 1.014 642 S CA 1.803 59.918 58.200 -0.142 0.000 0.965 642 S CB -0.968 62.176 63.200 -0.094 0.000 0.785 642 S HN 0.946 nan 8.310 nan 0.000 0.495 643 K N 0.666 120.935 120.400 -0.217 0.000 2.211 643 K HA 0.442 4.762 4.320 0.000 0.000 0.201 643 K C 1.863 178.300 176.600 -0.271 0.000 1.052 643 K CA 0.857 57.024 56.287 -0.200 0.000 0.973 643 K CB -0.786 31.627 32.500 -0.145 0.000 0.766 643 K HN 0.421 nan 8.250 nan 0.000 0.466 644 L N 0.383 121.326 121.223 -0.465 0.000 2.240 644 L HA 0.151 4.492 4.340 0.000 0.000 0.211 644 L C 0.086 176.795 176.870 -0.268 0.000 1.106 644 L CA 0.924 55.482 54.840 -0.469 0.000 0.793 644 L CB -0.283 41.261 42.059 -0.858 0.000 0.927 644 L HN 0.334 nan 8.230 nan 0.000 0.446 645 M N -0.480 118.982 119.600 -0.230 0.000 2.342 645 M HA 0.349 4.829 4.480 0.000 0.000 0.332 645 M C 0.638 176.852 176.300 -0.143 0.000 1.166 645 M CA -0.277 54.926 55.300 -0.162 0.000 1.086 645 M CB 0.444 32.964 32.600 -0.134 0.000 1.541 645 M HN -0.066 nan 8.290 nan 0.000 0.462 646 G N 0.000 108.713 108.800 -0.145 0.000 5.446 646 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 646 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 646 G CA 0.000 45.016 45.100 -0.140 0.000 0.502 646 G HN 0.000 nan 8.290 nan 0.000 0.925