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 2pzg_1_A DATA FIRST_RESID 390 DATA SEQUENCE TEVVMENVTA FWEEGXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXGTP DATA SEQUENCE VLKDINFKIE RGQLLAVAGS TGAGKTSLLM MIMGELEPSE GKIKHSGRIS DATA SEQUENCE FCSQFSWIMP GTIKENIIFG VSYDEYRYRS VIKACQLEED ISKFAEKDNI DATA SEQUENCE VLGEGGITLS GGQRARISLA RAVYKDADLY LLDSPFGYLD VLTEKEIFES DATA SEQUENCE CVCKLMANKT RILVTSKMEH LKKADKILIL HEGSSYFYGT FSELQNXXPD DATA SEQUENCE FSSKLMG 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 390 T HA 0.000 nan 4.350 nan 0.000 0.228 390 T C 0.000 174.732 174.700 0.053 0.000 1.109 390 T CA 0.000 62.129 62.100 0.048 0.000 1.349 390 T CB 0.000 68.885 68.868 0.029 0.000 0.612 391 E N 1.052 121.296 120.200 0.073 0.000 2.502 391 E HA 0.270 4.607 4.350 -0.021 0.000 0.206 391 E C -0.043 176.623 176.600 0.111 0.000 0.821 391 E CA 0.453 56.904 56.400 0.085 0.000 1.354 391 E CB 1.362 31.119 29.700 0.095 0.000 1.336 391 E HN 0.409 nan 8.360 nan 0.000 0.675 392 V N 1.810 121.793 119.914 0.115 0.000 2.577 392 V HA 0.431 4.538 4.120 -0.021 0.000 0.303 392 V C -0.529 175.554 176.094 -0.017 0.000 1.042 392 V CA -0.773 61.590 62.300 0.106 0.000 0.872 392 V CB 2.369 34.306 31.823 0.191 0.000 0.998 392 V HN -0.169 nan 8.190 nan 0.000 0.423 393 V N 5.660 125.493 119.914 -0.134 0.000 2.638 393 V HA 0.566 4.673 4.120 -0.021 0.000 0.306 393 V C -0.386 175.447 176.094 -0.435 0.000 1.052 393 V CA -0.416 61.715 62.300 -0.281 0.000 0.885 393 V CB 2.086 33.826 31.823 -0.139 0.000 0.999 393 V HN 0.838 nan 8.190 nan 0.000 0.424 394 M N 4.337 123.506 119.600 -0.718 0.000 2.253 394 M HA 0.561 5.028 4.480 -0.021 0.000 0.314 394 M C -0.899 175.187 176.300 -0.356 0.000 1.019 394 M CA -0.427 54.548 55.300 -0.542 0.000 0.932 394 M CB 2.198 34.375 32.600 -0.705 0.000 1.606 394 M HN 0.615 nan 8.290 nan 0.000 0.430 395 E N 3.317 123.390 120.200 -0.212 0.000 2.218 395 E HA 0.308 4.646 4.350 -0.021 0.000 0.263 395 E C -0.707 175.832 176.600 -0.103 0.000 0.879 395 E CA -0.738 55.577 56.400 -0.141 0.000 0.762 395 E CB 1.110 30.748 29.700 -0.103 0.000 1.166 395 E HN 0.640 nan 8.360 nan 0.000 0.415 396 N N 0.620 119.268 118.700 -0.086 0.000 2.727 396 N HA -0.151 4.576 4.740 -0.021 0.000 0.249 396 N C -0.682 174.796 175.510 -0.054 0.000 1.048 396 N CA 0.504 53.520 53.050 -0.056 0.000 0.714 396 N CB -1.156 37.307 38.487 -0.040 0.000 0.959 396 N HN 0.221 nan 8.380 nan 0.000 0.544 397 V N 0.830 120.702 119.914 -0.070 0.000 2.461 397 V HA 0.293 4.401 4.120 -0.021 0.000 0.275 397 V C 0.887 176.943 176.094 -0.063 0.000 1.047 397 V CA 0.227 62.487 62.300 -0.068 0.000 0.955 397 V CB 1.727 33.498 31.823 -0.086 0.000 0.988 397 V HN 0.202 nan 8.190 nan 0.000 0.471 398 T N 4.198 118.717 114.554 -0.058 0.000 2.893 398 T HA 0.835 5.172 4.350 -0.021 0.000 0.291 398 T C -0.413 174.227 174.700 -0.101 0.000 1.028 398 T CA -0.326 61.719 62.100 -0.092 0.000 0.995 398 T CB 1.870 70.709 68.868 -0.047 0.000 1.051 398 T HN 0.955 nan 8.240 nan 0.000 0.470 399 A N 2.064 124.739 122.820 -0.242 0.000 2.594 399 A HA 0.858 5.165 4.320 -0.021 0.000 0.295 399 A C -2.025 175.302 177.584 -0.427 0.000 1.071 399 A CA -0.728 51.183 52.037 -0.210 0.000 0.685 399 A CB 1.159 20.010 19.000 -0.249 0.000 1.285 399 A HN 0.635 nan 8.150 nan 0.000 0.405 400 F N -0.286 119.563 119.950 -0.168 0.000 2.540 400 F HA 0.494 5.009 4.527 -0.020 0.000 0.317 400 F C 0.400 176.118 175.800 -0.136 0.000 1.104 400 F CA -0.281 57.663 58.000 -0.094 0.000 0.913 400 F CB 1.826 40.812 39.000 -0.023 0.000 1.170 400 F HN 0.830 nan 8.300 nan 0.000 0.450 401 W N 0.477 121.870 121.300 0.156 0.000 2.494 401 W HA 0.043 4.690 4.660 -0.022 0.000 0.286 401 W C 0.578 177.164 176.519 0.111 0.000 1.218 401 W CA 0.180 57.588 57.345 0.104 0.000 1.313 401 W CB 0.233 29.731 29.460 0.063 0.000 1.105 401 W HN 0.347 nan 8.180 nan 0.000 0.561 402 E N 1.121 121.540 120.200 0.365 0.000 2.115 402 E HA 0.349 4.686 4.350 -0.021 0.000 0.282 402 E C -0.206 176.488 176.600 0.157 0.000 0.987 402 E CA -0.265 56.273 56.400 0.230 0.000 0.797 402 E CB 0.906 30.723 29.700 0.195 0.000 1.086 402 E HN 0.101 nan 8.360 nan 0.000 0.397 403 E N 3.114 123.362 120.200 0.081 0.000 1.855 403 E HA 0.351 4.688 4.350 -0.021 0.000 0.259 403 E C 0.572 177.138 176.600 -0.055 0.000 1.229 403 E CA 0.384 56.775 56.400 -0.015 0.000 1.042 403 E CB -0.538 29.158 29.700 -0.006 0.000 1.079 403 E HN 0.906 nan 8.360 nan 0.000 0.434 438 T N 2.667 117.400 114.554 0.299 0.000 2.867 438 T HA 0.680 5.017 4.350 -0.021 0.000 0.282 438 T C -2.490 172.239 174.700 0.048 0.000 1.000 438 T CA -1.492 60.744 62.100 0.227 0.000 1.042 438 T CB 1.592 70.524 68.868 0.106 0.000 0.973 438 T HN 0.353 nan 8.240 nan 0.000 0.465 439 P HA 0.096 nan 4.420 nan 0.000 0.271 439 P C 0.745 177.842 177.300 -0.337 0.000 1.216 439 P CA -0.150 62.438 63.100 -0.854 0.000 0.771 439 P CB 1.097 32.275 31.700 -0.871 0.000 0.864 440 V N 4.072 123.818 119.914 -0.279 0.000 2.649 440 V HA 0.052 4.159 4.120 -0.021 0.000 0.248 440 V C 0.700 176.734 176.094 -0.100 0.000 1.054 440 V CA 1.270 63.524 62.300 -0.077 0.000 1.073 440 V CB -0.268 31.598 31.823 0.071 0.000 0.699 440 V HN 0.346 nan 8.190 nan 0.000 0.463 441 L N 1.018 122.128 121.223 -0.188 0.000 2.408 441 L HA 0.723 5.050 4.340 -0.021 0.000 0.268 441 L C -0.419 176.351 176.870 -0.167 0.000 0.986 441 L CA -0.204 54.559 54.840 -0.129 0.000 0.820 441 L CB 1.839 43.838 42.059 -0.100 0.000 1.303 441 L HN -0.049 nan 8.230 nan 0.000 0.411 442 K N 0.742 121.083 120.400 -0.098 0.000 2.507 442 K HA 0.462 4.769 4.320 -0.021 0.000 0.252 442 K C -0.194 176.384 176.600 -0.038 0.000 0.943 442 K CA -0.550 55.686 56.287 -0.084 0.000 0.808 442 K CB 1.368 33.827 32.500 -0.069 0.000 1.142 442 K HN 0.736 nan 8.250 nan 0.000 0.426 443 D N 1.461 121.838 120.400 -0.038 0.000 2.697 443 D HA -0.141 4.486 4.640 -0.021 0.000 0.235 443 D C -0.180 176.105 176.300 -0.025 0.000 1.167 443 D CA 0.470 54.454 54.000 -0.026 0.000 0.656 443 D CB -1.136 39.657 40.800 -0.011 0.000 1.025 443 D HN 0.556 nan 8.370 nan 0.000 0.419 444 I N 1.436 121.987 120.570 -0.032 0.000 2.441 444 I HA 0.262 4.420 4.170 -0.021 0.000 0.287 444 I C 0.709 176.784 176.117 -0.071 0.000 1.049 444 I CA -0.008 61.282 61.300 -0.016 0.000 1.381 444 I CB 0.860 38.878 38.000 0.029 0.000 1.409 444 I HN 0.195 nan 8.210 nan 0.000 0.523 445 N N 7.708 126.349 118.700 -0.099 0.000 2.352 445 N HA 0.602 5.329 4.740 -0.021 0.000 0.291 445 N C -1.006 174.294 175.510 -0.350 0.000 1.040 445 N CA -0.265 52.661 53.050 -0.207 0.000 0.864 445 N CB 2.857 41.254 38.487 -0.151 0.000 1.440 445 N HN 0.503 nan 8.380 nan 0.000 0.483 446 F N -1.625 118.055 119.950 -0.451 0.000 2.817 446 F HA 0.804 5.319 4.527 -0.019 0.000 0.317 446 F C -1.182 174.509 175.800 -0.182 0.000 1.168 446 F CA -1.046 56.582 58.000 -0.621 0.000 0.911 446 F CB 0.612 39.187 39.000 -0.709 0.000 1.337 446 F HN 0.284 nan 8.300 nan 0.000 0.464 447 K N 1.256 121.801 120.400 0.242 0.000 2.513 447 K HA 0.829 5.137 4.320 -0.021 0.000 0.251 447 K C -1.931 174.875 176.600 0.343 0.000 0.939 447 K CA -0.424 55.973 56.287 0.184 0.000 0.793 447 K CB 1.668 34.232 32.500 0.108 0.000 1.241 447 K HN 0.873 nan 8.250 nan 0.000 0.431 448 I N 2.200 122.943 120.570 0.288 0.000 2.436 448 I HA 0.354 4.511 4.170 -0.021 0.000 0.289 448 I C 0.147 176.356 176.117 0.153 0.000 1.010 448 I CA -0.889 60.553 61.300 0.237 0.000 1.098 448 I CB 2.127 40.277 38.000 0.251 0.000 1.266 448 I HN 0.726 nan 8.210 nan 0.000 0.434 449 E N 4.420 124.694 120.200 0.123 0.000 2.283 449 E HA 0.332 4.669 4.350 -0.021 0.000 0.267 449 E C -0.197 176.454 176.600 0.086 0.000 1.045 449 E CA -1.001 55.454 56.400 0.091 0.000 0.884 449 E CB 1.436 31.180 29.700 0.074 0.000 1.106 449 E HN 0.410 nan 8.360 nan 0.000 0.408 450 R N 0.291 120.835 120.500 0.073 0.000 2.537 450 R HA -0.037 4.290 4.340 -0.021 0.000 0.281 450 R C 0.775 177.114 176.300 0.065 0.000 0.988 450 R CA 1.454 57.596 56.100 0.070 0.000 1.077 450 R CB -0.210 30.124 30.300 0.058 0.000 0.932 450 R HN 0.815 nan 8.270 nan 0.000 0.409 451 G N 2.267 111.110 108.800 0.071 0.000 2.199 451 G HA2 -0.305 3.642 3.960 -0.021 0.000 0.254 451 G HA3 -0.305 3.642 3.960 -0.021 0.000 0.254 451 G C -0.050 174.882 174.900 0.054 0.000 0.982 451 G CA 0.300 45.434 45.100 0.056 0.000 0.632 451 G HN 0.633 nan 8.290 nan 0.000 0.529 452 Q N -0.480 119.361 119.800 0.069 0.000 2.306 452 Q HA 0.611 4.939 4.340 -0.021 0.000 0.241 452 Q C -0.307 175.739 176.000 0.076 0.000 0.948 452 Q CA -0.575 55.270 55.803 0.071 0.000 0.886 452 Q CB 1.776 30.566 28.738 0.085 0.000 1.227 452 Q HN 0.371 nan 8.270 nan 0.000 0.457 453 L N 3.238 124.504 121.223 0.072 0.000 2.280 453 L HA 0.392 4.719 4.340 -0.021 0.000 0.287 453 L C -1.576 175.351 176.870 0.095 0.000 1.023 453 L CA -0.524 54.365 54.840 0.081 0.000 0.819 453 L CB 1.020 43.123 42.059 0.074 0.000 1.212 453 L HN 0.480 nan 8.230 nan 0.000 0.420 454 L N 5.680 126.955 121.223 0.087 0.000 2.296 454 L HA 0.842 5.170 4.340 -0.021 0.000 0.286 454 L C -0.248 176.666 176.870 0.073 0.000 1.023 454 L CA -0.163 54.717 54.840 0.067 0.000 0.812 454 L CB 1.327 43.385 42.059 -0.002 0.000 1.223 454 L HN 0.774 nan 8.230 nan 0.000 0.421 455 A N 5.239 128.121 122.820 0.103 0.000 2.289 455 A HA 0.669 4.976 4.320 -0.021 0.000 0.298 455 A C -0.821 176.817 177.584 0.090 0.000 1.208 455 A CA -0.488 51.622 52.037 0.122 0.000 0.845 455 A CB 0.723 19.823 19.000 0.167 0.000 1.125 455 A HN 0.553 nan 8.150 nan 0.000 0.517 456 V N 2.631 122.586 119.914 0.069 0.000 2.334 456 V HA 0.633 4.740 4.120 -0.021 0.000 0.281 456 V C 0.514 176.661 176.094 0.088 0.000 1.016 456 V CA 0.095 62.425 62.300 0.050 0.000 0.832 456 V CB 0.762 32.584 31.823 -0.002 0.000 0.999 456 V HN 1.177 nan 8.190 nan 0.000 0.439 457 A N 3.733 126.623 122.820 0.116 0.000 2.387 457 A HA 1.090 5.397 4.320 -0.021 0.000 0.303 457 A C 0.159 177.814 177.584 0.118 0.000 1.145 457 A CA -0.221 51.888 52.037 0.120 0.000 0.801 457 A CB 1.989 21.078 19.000 0.149 0.000 1.342 457 A HN 1.818 nan 8.150 nan 0.000 0.440 458 G N -0.850 108.006 108.800 0.095 0.000 2.326 458 G HA2 0.540 4.487 3.960 -0.021 0.000 0.413 458 G HA3 0.540 4.487 3.960 -0.021 0.000 0.413 458 G C -0.253 174.685 174.900 0.062 0.000 1.444 458 G CA -0.037 45.116 45.100 0.089 0.000 1.002 458 G HN 1.942 nan 8.290 nan 0.000 0.649 459 S N -0.787 114.951 115.700 0.063 0.000 2.617 459 S HA 0.641 5.098 4.470 -0.021 0.000 0.259 459 S C 0.896 175.514 174.600 0.031 0.000 1.301 459 S CA 0.619 58.843 58.200 0.040 0.000 0.984 459 S CB 1.347 64.576 63.200 0.049 0.000 0.954 459 S HN 1.873 nan 8.310 nan 0.000 0.572 460 T N 0.243 114.811 114.554 0.022 0.000 2.905 460 T HA 0.390 4.728 4.350 -0.021 0.000 0.299 460 T C 1.528 176.240 174.700 0.020 0.000 1.024 460 T CA 1.325 63.440 62.100 0.025 0.000 1.151 460 T CB -1.045 67.838 68.868 0.024 0.000 0.987 460 T HN 1.956 nan 8.240 nan 0.000 0.535 461 G N 3.089 111.909 108.800 0.032 0.000 2.184 461 G HA2 -0.263 3.684 3.960 -0.021 0.000 0.264 461 G HA3 -0.263 3.684 3.960 -0.021 0.000 0.264 461 G C 1.136 176.047 174.900 0.019 0.000 0.975 461 G CA 0.521 45.638 45.100 0.029 0.000 0.642 461 G HN 1.332 nan 8.290 nan 0.000 0.536 462 A N -0.314 122.517 122.820 0.018 0.000 2.067 462 A HA 0.465 4.773 4.320 -0.021 0.000 0.219 462 A C 2.668 180.276 177.584 0.040 0.000 1.158 462 A CA 2.356 54.400 52.037 0.011 0.000 0.661 462 A CB -0.423 18.601 19.000 0.039 0.000 0.801 462 A HN 2.533 nan 8.150 nan 0.000 0.452 463 G N -1.455 107.387 108.800 0.069 0.000 2.159 463 G HA2 -0.187 3.760 3.960 -0.021 0.000 0.170 463 G HA3 -0.187 3.760 3.960 -0.021 0.000 0.170 463 G C 0.781 175.740 174.900 0.098 0.000 1.007 463 G CA 0.495 45.651 45.100 0.094 0.000 0.672 463 G HN 0.476 nan 8.290 nan 0.000 0.507 464 K N -0.091 120.363 120.400 0.090 0.000 1.985 464 K HA -0.035 4.272 4.320 -0.021 0.000 0.210 464 K C 2.524 179.186 176.600 0.105 0.000 1.047 464 K CA 1.860 58.197 56.287 0.083 0.000 0.932 464 K CB -0.414 32.129 32.500 0.071 0.000 0.716 464 K HN 0.254 nan 8.250 nan 0.000 0.439 465 T N 1.196 115.826 114.554 0.127 0.000 2.720 465 T HA -0.120 4.217 4.350 -0.021 0.000 0.268 465 T C 2.134 176.948 174.700 0.190 0.000 1.037 465 T CA 1.601 63.801 62.100 0.166 0.000 1.144 465 T CB -0.223 68.751 68.868 0.176 0.000 0.864 465 T HN 0.153 nan 8.240 nan 0.000 0.444 466 S N 1.311 117.154 115.700 0.238 0.000 2.368 466 S HA -0.051 4.406 4.470 -0.021 0.000 0.225 466 S C 1.938 176.600 174.600 0.103 0.000 1.030 466 S CA 0.719 59.096 58.200 0.295 0.000 0.999 466 S CB -0.521 62.905 63.200 0.377 0.000 0.844 466 S HN 0.288 nan 8.310 nan 0.000 0.459 467 L N 1.324 122.596 121.223 0.080 0.000 2.012 467 L HA -0.101 4.226 4.340 -0.021 0.000 0.210 467 L C 1.895 178.790 176.870 0.041 0.000 1.073 467 L CA 1.571 56.444 54.840 0.055 0.000 0.748 467 L CB -0.548 41.552 42.059 0.068 0.000 0.891 467 L HN 0.180 nan 8.230 nan 0.000 0.431 468 L N -1.267 119.984 121.223 0.045 0.000 2.083 468 L HA -0.198 4.129 4.340 -0.021 0.000 0.209 468 L C 2.423 179.236 176.870 -0.095 0.000 1.083 468 L CA 1.536 56.373 54.840 -0.004 0.000 0.752 468 L CB -0.823 41.269 42.059 0.055 0.000 0.899 468 L HN 0.275 nan 8.230 nan 0.000 0.433 469 M N -1.562 118.009 119.600 -0.047 0.000 2.108 469 M HA -0.222 4.246 4.480 -0.021 0.000 0.261 469 M C 2.313 178.569 176.300 -0.075 0.000 1.066 469 M CA 1.746 57.022 55.300 -0.041 0.000 1.107 469 M CB -0.941 31.764 32.600 0.175 0.000 1.356 469 M HN 0.289 nan 8.290 nan 0.000 0.406 470 M N -0.478 119.071 119.600 -0.084 0.000 2.086 470 M HA -0.210 4.257 4.480 -0.021 0.000 0.261 470 M C 2.215 178.469 176.300 -0.077 0.000 1.067 470 M CA 1.634 56.877 55.300 -0.095 0.000 1.116 470 M CB -0.730 31.818 32.600 -0.087 0.000 1.348 470 M HN 0.198 nan 8.290 nan 0.000 0.407 471 I N 0.023 120.529 120.570 -0.107 0.000 2.264 471 I HA -0.295 3.862 4.170 -0.021 0.000 0.248 471 I C 2.243 178.202 176.117 -0.262 0.000 1.111 471 I CA 1.340 62.487 61.300 -0.255 0.000 1.382 471 I CB -0.304 37.562 38.000 -0.224 0.000 1.060 471 I HN 0.354 nan 8.210 nan 0.000 0.418 472 M N -0.008 119.500 119.600 -0.152 0.000 2.618 472 M HA 0.146 4.613 4.480 -0.021 0.000 0.240 472 M C 1.426 177.713 176.300 -0.022 0.000 1.123 472 M CA 0.731 55.972 55.300 -0.097 0.000 1.060 472 M CB 0.213 32.709 32.600 -0.174 0.000 1.535 472 M HN 0.467 nan 8.290 nan 0.000 0.507 473 G N 0.506 109.301 108.800 -0.008 0.000 2.148 473 G HA2 -0.221 3.726 3.960 -0.021 0.000 0.254 473 G HA3 -0.221 3.726 3.960 -0.021 0.000 0.254 473 G C 0.648 175.544 174.900 -0.006 0.000 0.981 473 G CA 0.280 45.387 45.100 0.011 0.000 0.670 473 G HN 0.454 nan 8.290 nan 0.000 0.528 474 E N -1.282 118.909 120.200 -0.015 0.000 2.318 474 E HA 0.172 4.509 4.350 -0.021 0.000 0.193 474 E C 0.824 177.425 176.600 0.002 0.000 0.998 474 E CA 0.423 56.842 56.400 0.031 0.000 0.859 474 E CB 0.358 30.102 29.700 0.074 0.000 0.812 474 E HN 0.584 nan 8.360 nan 0.000 0.492 475 L N 1.499 122.640 121.223 -0.136 0.000 2.372 475 L HA 0.308 4.635 4.340 -0.021 0.000 0.274 475 L C -0.685 176.048 176.870 -0.229 0.000 0.988 475 L CA -0.466 54.155 54.840 -0.365 0.000 0.833 475 L CB 1.666 43.269 42.059 -0.760 0.000 1.236 475 L HN -0.245 nan 8.230 nan 0.000 0.410 476 E N 6.083 126.180 120.200 -0.172 0.000 2.266 476 E HA 0.404 4.741 4.350 -0.021 0.000 0.277 476 E C -2.280 174.261 176.600 -0.099 0.000 1.018 476 E CA -1.798 54.543 56.400 -0.099 0.000 0.840 476 E CB 0.855 30.523 29.700 -0.054 0.000 1.082 476 E HN 0.474 nan 8.360 nan 0.000 0.395 477 P HA -0.010 nan 4.420 nan 0.000 0.278 477 P C 0.185 177.485 177.300 0.000 0.000 1.238 477 P CA -0.127 62.945 63.100 -0.047 0.000 0.794 477 P CB 1.244 32.916 31.700 -0.046 0.000 0.955 478 S N 0.670 116.406 115.700 0.059 0.000 2.478 478 S HA 0.025 4.482 4.470 -0.021 0.000 0.222 478 S C 0.481 175.114 174.600 0.056 0.000 1.008 478 S CA 0.024 58.279 58.200 0.092 0.000 0.928 478 S CB -0.398 62.950 63.200 0.247 0.000 0.781 478 S HN 0.697 nan 8.310 nan 0.000 0.518 479 E N -0.911 119.312 120.200 0.040 0.000 2.423 479 E HA 0.584 4.921 4.350 -0.021 0.000 0.280 479 E C -0.044 176.549 176.600 -0.012 0.000 1.030 479 E CA -0.975 55.433 56.400 0.014 0.000 0.812 479 E CB 0.950 30.665 29.700 0.026 0.000 1.313 479 E HN 0.528 nan 8.360 nan 0.000 0.456 480 G N -0.737 108.050 108.800 -0.022 0.000 2.660 480 G HA2 0.318 4.265 3.960 -0.021 0.000 0.247 480 G HA3 0.318 4.265 3.960 -0.021 0.000 0.247 480 G C -0.950 173.922 174.900 -0.047 0.000 1.328 480 G CA -0.258 44.818 45.100 -0.040 0.000 0.884 480 G HN 0.961 nan 8.290 nan 0.000 0.531 481 K N -0.856 119.505 120.400 -0.065 0.000 2.443 481 K HA 0.833 5.141 4.320 -0.021 0.000 0.252 481 K C -0.456 176.092 176.600 -0.087 0.000 0.933 481 K CA -0.227 56.020 56.287 -0.066 0.000 0.792 481 K CB 1.577 34.039 32.500 -0.063 0.000 1.185 481 K HN 1.216 nan 8.250 nan 0.000 0.425 482 I N 1.788 122.321 120.570 -0.062 0.000 2.362 482 I HA 0.622 4.780 4.170 -0.021 0.000 0.289 482 I C 0.365 176.474 176.117 -0.013 0.000 0.994 482 I CA -1.005 60.271 61.300 -0.041 0.000 1.158 482 I CB 1.973 39.985 38.000 0.020 0.000 1.315 482 I HN 0.728 nan 8.210 nan 0.000 0.451 483 K N 6.060 126.448 120.400 -0.020 0.000 2.507 483 K HA 0.581 4.889 4.320 -0.021 0.000 0.253 483 K C -0.942 175.682 176.600 0.041 0.000 0.969 483 K CA -0.720 55.546 56.287 -0.035 0.000 0.908 483 K CB 0.824 33.293 32.500 -0.053 0.000 1.127 483 K HN 0.833 nan 8.250 nan 0.000 0.437 484 H N -1.227 117.820 119.070 -0.039 0.000 2.930 484 H HA 0.817 5.361 4.556 -0.020 0.000 0.371 484 H C -0.759 174.563 175.328 -0.010 0.000 1.169 484 H CA -0.349 55.688 56.048 -0.017 0.000 1.157 484 H CB 1.793 31.552 29.762 -0.004 0.000 1.789 484 H HN 0.641 nan 8.280 nan 0.000 0.547 485 S N 0.894 116.626 115.700 0.053 0.000 2.502 485 S HA 0.765 5.222 4.470 -0.021 0.000 0.304 485 S C 0.466 175.111 174.600 0.075 0.000 1.097 485 S CA -0.352 57.854 58.200 0.009 0.000 1.045 485 S CB 1.353 64.554 63.200 0.002 0.000 1.019 485 S HN 1.463 nan 8.310 nan 0.000 0.481 486 G N 0.773 109.610 108.800 0.062 0.000 2.362 486 G HA2 0.279 4.227 3.960 -0.021 0.000 0.656 486 G HA3 0.279 4.227 3.960 -0.021 0.000 0.656 486 G C -0.834 174.101 174.900 0.058 0.000 1.376 486 G CA -1.002 44.131 45.100 0.055 0.000 0.971 486 G HN 0.886 nan 8.290 nan 0.000 0.636 487 R N -0.031 120.480 120.500 0.018 0.000 2.389 487 R HA 0.566 4.894 4.340 -0.021 0.000 0.295 487 R C 0.112 176.388 176.300 -0.040 0.000 1.075 487 R CA -0.472 55.629 56.100 0.002 0.000 1.005 487 R CB 0.233 30.527 30.300 -0.011 0.000 0.987 487 R HN 0.434 nan 8.270 nan 0.000 0.452 488 I N 2.422 122.983 120.570 -0.016 0.000 2.385 488 I HA 0.130 4.288 4.170 -0.021 0.000 0.294 488 I C 0.105 176.197 176.117 -0.042 0.000 0.988 488 I CA -0.240 61.035 61.300 -0.042 0.000 1.265 488 I CB 1.927 39.930 38.000 0.005 0.000 1.388 488 I HN 0.522 nan 8.210 nan 0.000 0.480 489 S N 6.371 121.994 115.700 -0.128 0.000 2.449 489 S HA 0.527 4.984 4.470 -0.021 0.000 0.310 489 S C -0.983 173.719 174.600 0.169 0.000 1.096 489 S CA -0.476 57.725 58.200 0.002 0.000 1.095 489 S CB 0.547 63.682 63.200 -0.109 0.000 1.007 489 S HN 0.358 nan 8.310 nan 0.000 0.474 490 F N 5.553 125.545 119.950 0.070 0.000 2.467 490 F HA 0.609 5.124 4.527 -0.020 0.000 0.336 490 F C -0.428 175.435 175.800 0.106 0.000 1.123 490 F CA -1.310 56.740 58.000 0.084 0.000 0.964 490 F CB 0.971 40.023 39.000 0.086 0.000 1.136 490 F HN 0.618 nan 8.300 nan 0.000 0.447 491 C N 6.658 125.689 119.300 -0.448 0.000 2.251 491 C HA 0.614 5.062 4.460 -0.021 0.000 0.323 491 C C 0.320 174.734 174.990 -0.961 0.000 1.241 491 C CA -0.359 58.334 59.018 -0.542 0.000 1.601 491 C CB -0.937 26.633 27.740 -0.283 0.000 2.251 491 C HN 0.918 nan 8.230 nan 0.000 0.488 492 S N 3.338 118.465 115.700 -0.956 0.000 2.579 492 S HA 0.057 4.514 4.470 -0.021 0.000 0.275 492 S C 1.220 175.615 174.600 -0.342 0.000 1.345 492 S CA 0.159 57.959 58.200 -0.668 0.000 1.031 492 S CB 0.794 63.949 63.200 -0.076 0.000 0.892 492 S HN 0.961 nan 8.310 nan 0.000 0.529 493 Q N 1.853 121.460 119.800 -0.322 0.000 2.181 493 Q HA -0.075 4.252 4.340 -0.021 0.000 0.205 493 Q C -0.784 174.859 176.000 -0.596 0.000 0.980 493 Q CA 1.298 56.791 55.803 -0.516 0.000 0.862 493 Q CB -0.023 28.240 28.738 -0.791 0.000 0.905 493 Q HN 0.709 nan 8.270 nan 0.000 0.429 494 F N 0.884 120.861 119.950 0.045 0.000 2.402 494 F HA 0.300 4.814 4.527 -0.022 0.000 0.355 494 F C 0.201 176.011 175.800 0.018 0.000 1.123 494 F CA -1.211 56.794 58.000 0.009 0.000 1.021 494 F CB 1.323 40.346 39.000 0.039 0.000 1.160 494 F HN -0.105 nan 8.300 nan 0.000 0.451 495 S N 3.919 119.640 115.700 0.036 0.000 2.579 495 S HA 0.407 4.864 4.470 -0.021 0.000 0.275 495 S C -0.758 173.903 174.600 0.100 0.000 1.345 495 S CA -0.625 57.542 58.200 -0.054 0.000 1.031 495 S CB 0.631 63.737 63.200 -0.156 0.000 0.892 495 S HN 0.762 nan 8.310 nan 0.000 0.529 496 W N 0.290 121.544 121.300 -0.078 0.000 3.083 496 W HA 0.712 5.360 4.660 -0.020 0.000 0.333 496 W C -2.025 174.450 176.519 -0.074 0.000 1.217 496 W CA -1.363 55.943 57.345 -0.065 0.000 1.170 496 W CB 0.810 30.239 29.460 -0.051 0.000 1.437 496 W HN 0.391 nan 8.180 nan 0.000 0.557 497 I N 4.063 124.764 120.570 0.218 0.000 2.534 497 I HA 0.247 4.404 4.170 -0.021 0.000 0.288 497 I C 0.204 176.453 176.117 0.220 0.000 1.077 497 I CA -1.188 60.167 61.300 0.091 0.000 1.051 497 I CB 2.127 40.134 38.000 0.012 0.000 1.234 497 I HN 0.601 nan 8.210 nan 0.000 0.425 498 M N 6.913 126.660 119.600 0.246 0.000 2.359 498 M HA 0.660 5.128 4.480 -0.021 0.000 0.322 498 M C -2.570 173.817 176.300 0.145 0.000 1.166 498 M CA -1.392 54.060 55.300 0.253 0.000 1.067 498 M CB 0.992 33.825 32.600 0.387 0.000 1.523 498 M HN 0.116 nan 8.290 nan 0.000 0.467 499 P HA 0.399 nan 4.420 nan 0.000 0.267 499 P C -0.195 177.148 177.300 0.071 0.000 1.209 499 P CA 0.497 63.639 63.100 0.070 0.000 0.763 499 P CB 0.456 32.190 31.700 0.057 0.000 0.816 500 G N 1.363 110.189 108.800 0.042 0.000 2.369 500 G HA2 0.281 4.229 3.960 -0.021 0.000 0.293 500 G HA3 0.281 4.229 3.960 -0.021 0.000 0.293 500 G C -0.615 174.293 174.900 0.014 0.000 1.301 500 G CA -0.297 44.824 45.100 0.035 0.000 0.913 500 G HN 0.617 nan 8.290 nan 0.000 0.540 501 T N -1.324 113.236 114.554 0.009 0.000 2.788 501 T HA 0.546 4.883 4.350 -0.021 0.000 0.287 501 T C 1.877 176.588 174.700 0.017 0.000 1.007 501 T CA 0.090 62.190 62.100 -0.001 0.000 1.005 501 T CB 0.870 69.735 68.868 -0.005 0.000 1.012 501 T HN 0.606 nan 8.240 nan 0.000 0.530 502 I N 0.451 121.037 120.570 0.026 0.000 2.163 502 I HA -0.149 4.009 4.170 -0.021 0.000 0.243 502 I C 2.853 179.026 176.117 0.093 0.000 1.085 502 I CA 1.735 63.069 61.300 0.057 0.000 1.347 502 I CB -0.475 37.588 38.000 0.104 0.000 1.044 502 I HN 0.818 nan 8.210 nan 0.000 0.408 503 K N 1.326 121.789 120.400 0.105 0.000 2.044 503 K HA -0.245 4.062 4.320 -0.021 0.000 0.210 503 K C 1.968 178.591 176.600 0.038 0.000 1.049 503 K CA 1.893 58.233 56.287 0.088 0.000 0.927 503 K CB -0.059 32.405 32.500 -0.060 0.000 0.713 503 K HN 0.319 nan 8.250 nan 0.000 0.443 504 E N 0.059 120.276 120.200 0.027 0.000 2.110 504 E HA -0.145 4.193 4.350 -0.021 0.000 0.193 504 E C 1.947 178.622 176.600 0.125 0.000 0.988 504 E CA 0.830 57.263 56.400 0.055 0.000 0.804 504 E CB -0.035 29.692 29.700 0.045 0.000 0.745 504 E HN 0.368 nan 8.360 nan 0.000 0.458 505 N N 0.639 119.399 118.700 0.098 0.000 2.166 505 N HA -0.128 4.600 4.740 -0.021 0.000 0.186 505 N C 1.926 177.458 175.510 0.036 0.000 1.019 505 N CA 0.967 54.064 53.050 0.077 0.000 0.856 505 N CB 0.012 38.485 38.487 -0.023 0.000 0.993 505 N HN 0.184 nan 8.380 nan 0.000 0.426 506 I N 0.971 121.561 120.570 0.034 0.000 2.233 506 I HA -0.193 3.964 4.170 -0.021 0.000 0.243 506 I C 2.002 178.120 176.117 0.003 0.000 1.093 506 I CA 0.652 61.953 61.300 0.002 0.000 1.380 506 I CB -0.102 37.919 38.000 0.035 0.000 1.067 506 I HN 0.031 nan 8.210 nan 0.000 0.413 507 I N 0.254 120.812 120.570 -0.019 0.000 2.252 507 I HA -0.213 3.944 4.170 -0.021 0.000 0.245 507 I C 1.119 177.381 176.117 0.241 0.000 1.102 507 I CA 0.814 62.091 61.300 -0.039 0.000 1.385 507 I CB -1.130 36.859 38.000 -0.018 0.000 1.064 507 I HN 0.206 nan 8.210 nan 0.000 0.414 508 F N 2.169 122.160 119.950 0.069 0.000 2.738 508 F HA -0.173 4.342 4.527 -0.019 0.000 0.232 508 F C 1.088 176.972 175.800 0.139 0.000 1.025 508 F CA 0.856 58.926 58.000 0.118 0.000 0.895 508 F CB -0.966 38.122 39.000 0.147 0.000 0.839 508 F HN 0.412 nan 8.300 nan 0.000 0.850 509 G N -0.195 108.555 108.800 -0.083 0.000 2.729 509 G HA2 -0.277 3.670 3.960 -0.021 0.000 0.216 509 G HA3 -0.277 3.670 3.960 -0.021 0.000 0.216 509 G C 0.215 175.136 174.900 0.035 0.000 1.252 509 G CA -0.243 44.794 45.100 -0.106 0.000 0.751 509 G HN 1.024 nan 8.290 nan 0.000 0.527 510 V N 3.288 123.282 119.914 0.133 0.000 3.032 510 V HA 0.379 4.486 4.120 -0.021 0.000 0.307 510 V C 1.502 177.719 176.094 0.205 0.000 1.097 510 V CA 0.515 62.930 62.300 0.193 0.000 1.191 510 V CB 1.168 33.180 31.823 0.315 0.000 0.964 510 V HN 1.267 nan 8.190 nan 0.000 0.494 511 S N 3.169 118.975 115.700 0.177 0.000 2.572 511 S HA 0.205 4.662 4.470 -0.021 0.000 0.279 511 S C -0.637 174.127 174.600 0.274 0.000 1.341 511 S CA -0.412 57.897 58.200 0.182 0.000 1.043 511 S CB 0.064 63.341 63.200 0.129 0.000 0.887 511 S HN 0.611 nan 8.310 nan 0.000 0.516 512 Y N 1.623 121.997 120.300 0.123 0.000 2.436 512 Y HA 0.342 4.879 4.550 -0.022 0.000 0.343 512 Y C -0.223 175.777 175.900 0.167 0.000 1.008 512 Y CA -0.391 57.786 58.100 0.129 0.000 1.241 512 Y CB 0.515 38.965 38.460 -0.017 0.000 1.153 512 Y HN 0.816 nan 8.280 nan 0.000 0.521 513 D N 4.676 124.980 120.400 -0.160 0.000 2.381 513 D HA 0.116 4.743 4.640 -0.021 0.000 0.235 513 D C 0.783 176.874 176.300 -0.348 0.000 1.068 513 D CA -0.406 53.516 54.000 -0.129 0.000 0.832 513 D CB 1.400 42.207 40.800 0.011 0.000 1.101 513 D HN 0.713 nan 8.370 nan 0.000 0.515 514 E N 3.205 123.290 120.200 -0.192 0.000 2.033 514 E HA -0.296 4.041 4.350 -0.021 0.000 0.199 514 E C 1.387 178.032 176.600 0.076 0.000 1.011 514 E CA 1.651 58.040 56.400 -0.018 0.000 0.815 514 E CB -0.457 29.369 29.700 0.209 0.000 0.755 514 E HN 0.706 nan 8.360 nan 0.000 0.451 515 Y N 0.739 121.053 120.300 0.023 0.000 2.128 515 Y HA -0.206 4.332 4.550 -0.020 0.000 0.284 515 Y C 2.539 178.459 175.900 0.033 0.000 1.154 515 Y CA 2.345 60.463 58.100 0.030 0.000 1.149 515 Y CB -0.225 38.243 38.460 0.014 0.000 0.976 515 Y HN -0.038 nan 8.280 nan 0.000 0.505 516 R N -0.916 119.557 120.500 -0.045 0.000 2.082 516 R HA -0.270 4.057 4.340 -0.021 0.000 0.234 516 R C 2.266 178.575 176.300 0.014 0.000 1.136 516 R CA 2.112 58.154 56.100 -0.096 0.000 0.935 516 R CB -1.089 29.176 30.300 -0.058 0.000 0.842 516 R HN 0.530 nan 8.270 nan 0.000 0.430 517 Y N 1.492 121.830 120.300 0.063 0.000 2.069 517 Y HA -0.320 4.219 4.550 -0.020 0.000 0.278 517 Y C 2.421 178.274 175.900 -0.077 0.000 1.175 517 Y CA 1.885 59.973 58.100 -0.020 0.000 1.134 517 Y CB -0.167 38.128 38.460 -0.276 0.000 0.965 517 Y HN 0.007 nan 8.280 nan 0.000 0.498 518 R N 0.021 120.466 120.500 -0.092 0.000 2.091 518 R HA -0.159 4.169 4.340 -0.021 0.000 0.238 518 R C 2.569 178.711 176.300 -0.263 0.000 1.136 518 R CA 1.595 57.597 56.100 -0.163 0.000 0.959 518 R CB -1.264 29.007 30.300 -0.049 0.000 0.856 518 R HN 0.583 nan 8.270 nan 0.000 0.437 519 S N 0.360 115.837 115.700 -0.371 0.000 2.383 519 S HA -0.075 4.382 4.470 -0.021 0.000 0.227 519 S C 2.245 176.701 174.600 -0.241 0.000 1.026 519 S CA 1.238 59.225 58.200 -0.355 0.000 0.981 519 S CB -0.570 62.298 63.200 -0.553 0.000 0.818 519 S HN 0.040 nan 8.310 nan 0.000 0.472 520 V N 1.578 121.359 119.914 -0.222 0.000 2.307 520 V HA -0.085 4.023 4.120 -0.021 0.000 0.245 520 V C 2.512 178.482 176.094 -0.208 0.000 1.045 520 V CA 1.514 63.715 62.300 -0.166 0.000 1.024 520 V CB -0.795 30.988 31.823 -0.065 0.000 0.651 520 V HN 0.367 nan 8.190 nan 0.000 0.449 521 I N 0.442 120.817 120.570 -0.325 0.000 2.194 521 I HA -0.237 3.920 4.170 -0.021 0.000 0.246 521 I C 2.663 178.673 176.117 -0.178 0.000 1.093 521 I CA 1.700 62.823 61.300 -0.295 0.000 1.355 521 I CB -0.779 36.970 38.000 -0.418 0.000 1.046 521 I HN 0.187 nan 8.210 nan 0.000 0.413 522 K N 0.131 120.432 120.400 -0.165 0.000 2.025 522 K HA -0.004 4.303 4.320 -0.021 0.000 0.207 522 K C 2.282 178.824 176.600 -0.097 0.000 1.049 522 K CA 1.133 57.351 56.287 -0.114 0.000 0.933 522 K CB -0.782 31.655 32.500 -0.104 0.000 0.714 522 K HN 0.483 nan 8.250 nan 0.000 0.438 523 A N -0.499 122.257 122.820 -0.108 0.000 1.972 523 A HA -0.104 4.203 4.320 -0.021 0.000 0.219 523 A C 2.238 179.785 177.584 -0.062 0.000 1.169 523 A CA 1.748 53.733 52.037 -0.087 0.000 0.635 523 A CB -0.751 18.190 19.000 -0.099 0.000 0.810 523 A HN 0.641 nan 8.150 nan 0.000 0.446 524 C N -0.396 118.863 119.300 -0.067 0.000 2.693 524 C HA 0.317 4.764 4.460 -0.021 0.000 0.286 524 C C 0.610 175.577 174.990 -0.037 0.000 1.277 524 C CA -0.113 58.883 59.018 -0.038 0.000 1.705 524 C CB -1.627 26.084 27.740 -0.049 0.000 1.879 524 C HN 0.703 nan 8.230 nan 0.000 0.607 525 Q N -0.518 119.252 119.800 -0.050 0.000 2.475 525 Q HA -0.225 4.102 4.340 -0.021 0.000 0.280 525 Q C 0.584 176.555 176.000 -0.049 0.000 1.234 525 Q CA 0.555 56.331 55.803 -0.045 0.000 0.873 525 Q CB -1.683 27.038 28.738 -0.028 0.000 1.256 525 Q HN 0.688 nan 8.270 nan 0.000 0.475 526 L N -0.758 120.425 121.223 -0.066 0.000 2.567 526 L HA 0.017 4.344 4.340 -0.021 0.000 0.225 526 L C 2.058 178.887 176.870 -0.068 0.000 1.119 526 L CA 0.200 55.004 54.840 -0.061 0.000 0.871 526 L CB 0.044 42.062 42.059 -0.068 0.000 1.036 526 L HN 0.235 nan 8.230 nan 0.000 0.459 527 E N 0.101 120.257 120.200 -0.073 0.000 2.051 527 E HA -0.253 4.084 4.350 -0.021 0.000 0.192 527 E C 2.057 178.609 176.600 -0.079 0.000 0.991 527 E CA 1.606 57.966 56.400 -0.067 0.000 0.799 527 E CB 0.029 29.694 29.700 -0.059 0.000 0.748 527 E HN 0.279 nan 8.360 nan 0.000 0.449 528 E N 0.764 120.915 120.200 -0.082 0.000 2.110 528 E HA -0.192 4.145 4.350 -0.021 0.000 0.193 528 E C 1.284 177.789 176.600 -0.160 0.000 0.988 528 E CA 1.759 58.100 56.400 -0.099 0.000 0.804 528 E CB -0.313 29.342 29.700 -0.075 0.000 0.745 528 E HN 0.384 nan 8.360 nan 0.000 0.458 529 D N -0.195 120.109 120.400 -0.161 0.000 2.084 529 D HA -0.031 4.596 4.640 -0.021 0.000 0.196 529 D C 2.036 178.027 176.300 -0.515 0.000 0.985 529 D CA 1.532 55.373 54.000 -0.264 0.000 0.826 529 D CB -0.223 40.518 40.800 -0.098 0.000 0.978 529 D HN 0.324 nan 8.370 nan 0.000 0.456 530 I N 1.078 121.499 120.570 -0.248 0.000 2.194 530 I HA -0.311 3.846 4.170 -0.021 0.000 0.246 530 I C 2.382 178.365 176.117 -0.223 0.000 1.093 530 I CA 1.361 62.574 61.300 -0.144 0.000 1.355 530 I CB -0.381 37.634 38.000 0.026 0.000 1.046 530 I HN 0.087 nan 8.210 nan 0.000 0.413 531 S N 1.081 116.662 115.700 -0.198 0.000 2.419 531 S HA -0.215 4.242 4.470 -0.021 0.000 0.233 531 S C 2.207 176.685 174.600 -0.204 0.000 1.016 531 S CA 1.436 59.549 58.200 -0.145 0.000 0.974 531 S CB -0.581 62.558 63.200 -0.102 0.000 0.786 531 S HN 0.471 nan 8.310 nan 0.000 0.492 532 K N 0.399 120.557 120.400 -0.404 0.000 2.366 532 K HA 0.302 4.610 4.320 -0.021 0.000 0.198 532 K C 0.372 176.807 176.600 -0.275 0.000 1.044 532 K CA 0.498 56.561 56.287 -0.372 0.000 0.973 532 K CB -0.811 31.435 32.500 -0.424 0.000 0.767 532 K HN 0.569 nan 8.250 nan 0.000 0.475 533 F N -0.424 119.530 119.950 0.005 0.000 2.404 533 F HA 0.571 5.085 4.527 -0.022 0.000 0.339 533 F C 1.678 177.481 175.800 0.006 0.000 1.105 533 F CA -1.761 56.242 58.000 0.005 0.000 1.087 533 F CB 1.203 40.206 39.000 0.006 0.000 1.143 533 F HN 0.031 nan 8.300 nan 0.000 0.491 534 A N 2.041 124.972 122.820 0.185 0.000 1.940 534 A HA -0.083 4.224 4.320 -0.021 0.000 0.219 534 A C 1.949 179.591 177.584 0.096 0.000 1.176 534 A CA 1.979 54.077 52.037 0.101 0.000 0.631 534 A CB -1.213 17.830 19.000 0.072 0.000 0.814 534 A HN 0.859 nan 8.150 nan 0.000 0.446 535 E N -0.221 120.050 120.200 0.118 0.000 2.489 535 E HA 0.217 4.554 4.350 -0.021 0.000 0.193 535 E C 0.884 177.553 176.600 0.115 0.000 1.057 535 E CA 0.737 57.187 56.400 0.085 0.000 0.866 535 E CB -0.514 29.214 29.700 0.046 0.000 0.916 535 E HN 0.537 nan 8.360 nan 0.000 0.500 536 K N 0.260 120.770 120.400 0.184 0.000 1.898 536 K HA -0.185 4.122 4.320 -0.021 0.000 0.256 536 K C 0.609 177.355 176.600 0.244 0.000 1.652 536 K CA 1.505 57.906 56.287 0.191 0.000 0.589 536 K CB -1.663 30.899 32.500 0.104 0.000 0.785 536 K HN 0.612 nan 8.250 nan 0.000 0.824 537 D N 1.050 121.559 120.400 0.182 0.000 2.378 537 D HA -0.041 4.587 4.640 -0.021 0.000 0.227 537 D C 0.791 177.149 176.300 0.097 0.000 1.012 537 D CA 1.057 55.164 54.000 0.177 0.000 0.905 537 D CB -0.798 40.136 40.800 0.224 0.000 0.895 537 D HN 0.437 nan 8.370 nan 0.000 0.532 538 N N -0.122 118.618 118.700 0.067 0.000 2.280 538 N HA 0.097 4.824 4.740 -0.021 0.000 0.192 538 N C 0.417 175.928 175.510 0.001 0.000 1.109 538 N CA -0.386 52.674 53.050 0.016 0.000 0.855 538 N CB 0.640 39.127 38.487 -0.000 0.000 0.974 538 N HN 0.161 nan 8.380 nan 0.000 0.482 539 I N 2.237 122.807 120.570 -0.000 0.000 2.752 539 I HA -0.071 4.086 4.170 -0.021 0.000 0.289 539 I C -0.258 175.800 176.117 -0.098 0.000 1.197 539 I CA 0.486 61.733 61.300 -0.089 0.000 1.432 539 I CB 0.393 38.231 38.000 -0.269 0.000 1.359 539 I HN -0.175 nan 8.210 nan 0.000 0.571 540 V N 8.787 128.647 119.914 -0.091 0.000 2.406 540 V HA 0.249 4.356 4.120 -0.021 0.000 0.272 540 V C 0.437 176.480 176.094 -0.085 0.000 1.043 540 V CA -0.545 61.715 62.300 -0.066 0.000 0.915 540 V CB 1.180 32.977 31.823 -0.042 0.000 0.988 540 V HN 0.472 nan 8.190 nan 0.000 0.466 541 L N 4.192 125.376 121.223 -0.065 0.000 2.334 541 L HA 0.702 5.029 4.340 -0.021 0.000 0.275 541 L C 0.985 177.840 176.870 -0.025 0.000 1.036 541 L CA -0.334 54.470 54.840 -0.061 0.000 0.807 541 L CB 1.289 43.316 42.059 -0.054 0.000 1.231 541 L HN 0.721 nan 8.230 nan 0.000 0.438 542 G N 0.443 109.230 108.800 -0.022 0.000 2.537 542 G HA2 0.216 4.163 3.960 -0.021 0.000 0.273 542 G HA3 0.216 4.163 3.960 -0.021 0.000 0.273 542 G C -0.462 174.449 174.900 0.017 0.000 1.189 542 G CA -0.439 44.660 45.100 -0.002 0.000 0.881 542 G HN 0.706 nan 8.290 nan 0.000 0.535 543 E N -0.550 119.669 120.200 0.032 0.000 2.529 543 E HA 0.283 4.620 4.350 -0.021 0.000 0.259 543 E C 1.495 178.121 176.600 0.043 0.000 0.966 543 E CA 1.322 57.753 56.400 0.053 0.000 0.937 543 E CB -0.028 29.701 29.700 0.048 0.000 0.923 543 E HN 1.057 nan 8.360 nan 0.000 0.468 544 G N 2.913 111.751 108.800 0.064 0.000 2.253 544 G HA2 -0.342 3.605 3.960 -0.021 0.000 0.251 544 G HA3 -0.342 3.605 3.960 -0.021 0.000 0.251 544 G C 0.854 175.768 174.900 0.022 0.000 0.998 544 G CA 0.235 45.364 45.100 0.048 0.000 0.621 544 G HN 1.563 nan 8.290 nan 0.000 0.524 545 G N 0.451 109.257 108.800 0.010 0.000 2.421 545 G HA2 -0.123 3.824 3.960 -0.021 0.000 0.300 545 G HA3 -0.123 3.824 3.960 -0.021 0.000 0.300 545 G C 1.069 175.959 174.900 -0.016 0.000 0.974 545 G CA 1.082 46.173 45.100 -0.014 0.000 1.062 545 G HN 2.103 nan 8.290 nan 0.000 0.514 546 I N -2.568 117.996 120.570 -0.011 0.000 3.291 546 I HA 0.053 4.211 4.170 -0.021 0.000 0.279 546 I C 2.265 178.377 176.117 -0.008 0.000 1.294 546 I CA 1.318 62.614 61.300 -0.008 0.000 1.428 546 I CB -0.430 37.568 38.000 -0.004 0.000 1.070 546 I HN 0.201 nan 8.210 nan 0.000 0.478 547 T N -0.570 113.974 114.554 -0.017 0.000 3.023 547 T HA 0.224 4.561 4.350 -0.021 0.000 0.266 547 T C 0.889 175.586 174.700 -0.005 0.000 1.093 547 T CA 0.150 62.240 62.100 -0.017 0.000 1.129 547 T CB -0.458 68.386 68.868 -0.041 0.000 0.899 547 T HN 0.310 nan 8.240 nan 0.000 0.491 548 L N 2.398 123.616 121.223 -0.008 0.000 2.479 548 L HA 0.427 4.754 4.340 -0.021 0.000 0.248 548 L C 1.065 177.952 176.870 0.028 0.000 1.205 548 L CA -0.942 53.912 54.840 0.024 0.000 0.817 548 L CB 0.403 42.472 42.059 0.018 0.000 1.162 548 L HN 0.267 nan 8.230 nan 0.000 0.486 549 S N -0.683 115.043 115.700 0.044 0.000 2.669 549 S HA 0.267 4.724 4.470 -0.021 0.000 0.270 549 S C 1.049 175.663 174.600 0.022 0.000 1.225 549 S CA -0.281 57.942 58.200 0.039 0.000 0.991 549 S CB 1.324 64.555 63.200 0.052 0.000 0.987 549 S HN 0.755 nan 8.310 nan 0.000 0.552 550 G N 0.718 109.534 108.800 0.027 0.000 2.440 550 G HA2 -0.025 3.923 3.960 -0.021 0.000 0.218 550 G HA3 -0.025 3.923 3.960 -0.021 0.000 0.218 550 G C 1.362 176.277 174.900 0.025 0.000 1.154 550 G CA 0.642 45.740 45.100 -0.003 0.000 0.767 550 G HN 1.015 nan 8.290 nan 0.000 0.552 551 G N 0.197 109.043 108.800 0.077 0.000 2.446 551 G HA2 -0.218 3.729 3.960 -0.021 0.000 0.217 551 G HA3 -0.218 3.729 3.960 -0.021 0.000 0.217 551 G C 1.811 176.736 174.900 0.042 0.000 1.168 551 G CA 1.187 46.334 45.100 0.079 0.000 0.771 551 G HN 0.515 nan 8.290 nan 0.000 0.551 552 Q N -0.266 119.554 119.800 0.034 0.000 2.050 552 Q HA -0.036 4.292 4.340 -0.021 0.000 0.202 552 Q C 2.862 178.856 176.000 -0.009 0.000 0.980 552 Q CA 1.047 56.866 55.803 0.027 0.000 0.840 552 Q CB -0.148 28.626 28.738 0.059 0.000 0.898 552 Q HN 0.396 nan 8.270 nan 0.000 0.424 553 R N 0.107 120.589 120.500 -0.031 0.000 2.081 553 R HA -0.111 4.217 4.340 -0.021 0.000 0.235 553 R C 2.290 178.520 176.300 -0.116 0.000 1.131 553 R CA 1.128 57.179 56.100 -0.081 0.000 0.960 553 R CB -0.372 29.876 30.300 -0.087 0.000 0.856 553 R HN 0.213 nan 8.270 nan 0.000 0.436 554 A N 1.272 124.044 122.820 -0.081 0.000 1.902 554 A HA -0.173 4.134 4.320 -0.021 0.000 0.217 554 A C 2.097 179.636 177.584 -0.075 0.000 1.181 554 A CA 1.244 53.236 52.037 -0.076 0.000 0.623 554 A CB -0.322 18.686 19.000 0.014 0.000 0.818 554 A HN 0.227 nan 8.150 nan 0.000 0.443 555 R N -0.723 119.755 120.500 -0.037 0.000 2.090 555 R HA 0.052 4.379 4.340 -0.021 0.000 0.228 555 R C 1.979 178.232 176.300 -0.078 0.000 1.110 555 R CA 1.326 57.406 56.100 -0.032 0.000 0.973 555 R CB -0.449 29.850 30.300 -0.001 0.000 0.869 555 R HN 0.561 nan 8.270 nan 0.000 0.440 556 I N 0.480 120.992 120.570 -0.096 0.000 2.208 556 I HA -0.287 3.870 4.170 -0.021 0.000 0.245 556 I C 2.142 178.123 176.117 -0.226 0.000 1.097 556 I CA 1.306 62.525 61.300 -0.136 0.000 1.363 556 I CB -0.219 37.706 38.000 -0.125 0.000 1.051 556 I HN 0.061 nan 8.210 nan 0.000 0.413 557 S N 0.644 116.170 115.700 -0.290 0.000 2.382 557 S HA -0.147 4.310 4.470 -0.021 0.000 0.228 557 S C 1.887 176.308 174.600 -0.298 0.000 1.027 557 S CA 1.128 59.070 58.200 -0.429 0.000 0.991 557 S CB -0.360 62.559 63.200 -0.469 0.000 0.823 557 S HN 0.303 nan 8.310 nan 0.000 0.469 558 L N 2.095 123.197 121.223 -0.201 0.000 2.017 558 L HA 0.028 4.355 4.340 -0.021 0.000 0.208 558 L C 2.372 179.185 176.870 -0.094 0.000 1.073 558 L CA 1.914 56.669 54.840 -0.141 0.000 0.745 558 L CB -1.167 40.832 42.059 -0.100 0.000 0.894 558 L HN 0.234 nan 8.230 nan 0.000 0.432 559 A N -0.268 122.497 122.820 -0.093 0.000 1.908 559 A HA -0.293 4.014 4.320 -0.021 0.000 0.218 559 A C 2.558 180.136 177.584 -0.011 0.000 1.181 559 A CA 2.023 54.023 52.037 -0.062 0.000 0.627 559 A CB -0.756 18.186 19.000 -0.096 0.000 0.818 559 A HN 0.536 nan 8.150 nan 0.000 0.445 560 R N -0.430 120.023 120.500 -0.078 0.000 2.091 560 R HA -0.148 4.179 4.340 -0.021 0.000 0.238 560 R C 2.266 178.605 176.300 0.065 0.000 1.136 560 R CA 1.611 57.685 56.100 -0.044 0.000 0.959 560 R CB -0.414 29.729 30.300 -0.263 0.000 0.856 560 R HN 0.456 nan 8.270 nan 0.000 0.437 561 A N 0.381 123.208 122.820 0.012 0.000 1.930 561 A HA -0.091 4.217 4.320 -0.021 0.000 0.217 561 A C 2.168 179.899 177.584 0.244 0.000 1.175 561 A CA 1.528 53.630 52.037 0.108 0.000 0.627 561 A CB -0.404 18.617 19.000 0.035 0.000 0.815 561 A HN 0.368 nan 8.150 nan 0.000 0.443 562 V N -4.057 115.945 119.914 0.147 0.000 2.878 562 V HA -0.064 4.043 4.120 -0.021 0.000 0.250 562 V C 2.184 178.355 176.094 0.129 0.000 1.075 562 V CA 1.519 63.864 62.300 0.075 0.000 1.096 562 V CB -1.211 30.563 31.823 -0.082 0.000 0.724 562 V HN 0.472 nan 8.190 nan 0.000 0.467 563 Y N 2.153 122.490 120.300 0.062 0.000 2.224 563 Y HA 0.041 4.578 4.550 -0.022 0.000 0.289 563 Y C 1.668 177.653 175.900 0.143 0.000 1.146 563 Y CA 1.345 59.490 58.100 0.076 0.000 1.182 563 Y CB -0.116 38.392 38.460 0.080 0.000 0.983 563 Y HN 0.261 nan 8.280 nan 0.000 0.524 564 K N 2.042 122.587 120.400 0.241 0.000 2.511 564 K HA -0.143 4.165 4.320 -0.021 0.000 0.280 564 K C -0.610 176.066 176.600 0.126 0.000 1.008 564 K CA 0.349 56.743 56.287 0.178 0.000 1.050 564 K CB 0.075 32.705 32.500 0.216 0.000 0.889 564 K HN 0.148 nan 8.250 nan 0.000 0.484 565 D N 3.239 123.661 120.400 0.036 0.000 2.359 565 D HA 0.237 4.864 4.640 -0.021 0.000 0.250 565 D C -1.264 175.045 176.300 0.015 0.000 1.264 565 D CA -0.019 54.010 54.000 0.048 0.000 0.911 565 D CB 0.428 41.233 40.800 0.007 0.000 1.056 565 D HN 0.546 nan 8.370 nan 0.000 0.499 566 A N 3.487 126.285 122.820 -0.037 0.000 2.515 566 A HA 0.455 4.763 4.320 -0.021 0.000 0.296 566 A C 0.389 177.859 177.584 -0.190 0.000 1.094 566 A CA -0.699 51.177 52.037 -0.269 0.000 0.718 566 A CB 1.404 19.972 19.000 -0.720 0.000 1.307 566 A HN 0.456 nan 8.150 nan 0.000 0.408 567 D N -0.536 119.780 120.400 -0.140 0.000 2.301 567 D HA 0.128 4.756 4.640 -0.021 0.000 0.206 567 D C -0.342 175.948 176.300 -0.016 0.000 0.979 567 D CA 1.035 55.021 54.000 -0.023 0.000 0.874 567 D CB 0.533 41.339 40.800 0.010 0.000 0.968 567 D HN 0.238 nan 8.370 nan 0.000 0.510 568 L N 0.697 121.833 121.223 -0.144 0.000 2.441 568 L HA 0.293 4.620 4.340 -0.021 0.000 0.270 568 L C -1.944 174.826 176.870 -0.168 0.000 0.973 568 L CA -0.806 54.008 54.840 -0.044 0.000 0.842 568 L CB 1.505 43.569 42.059 0.009 0.000 1.239 568 L HN -0.232 nan 8.230 nan 0.000 0.406 569 Y N 5.652 125.993 120.300 0.068 0.000 2.353 569 Y HA 0.547 5.085 4.550 -0.021 0.000 0.340 569 Y C -0.304 175.645 175.900 0.081 0.000 0.972 569 Y CA -0.535 57.608 58.100 0.071 0.000 1.157 569 Y CB 1.341 39.827 38.460 0.042 0.000 1.157 569 Y HN 0.378 nan 8.280 nan 0.000 0.495 570 L N 6.100 127.456 121.223 0.222 0.000 2.277 570 L HA 0.431 4.758 4.340 -0.021 0.000 0.284 570 L C -0.839 176.155 176.870 0.208 0.000 1.028 570 L CA -0.374 54.605 54.840 0.232 0.000 0.835 570 L CB 0.630 42.872 42.059 0.304 0.000 1.215 570 L HN 0.531 nan 8.230 nan 0.000 0.425 571 L N 3.344 124.632 121.223 0.108 0.000 2.301 571 L HA 0.336 4.664 4.340 -0.021 0.000 0.278 571 L C -0.350 176.490 176.870 -0.050 0.000 1.022 571 L CA -0.400 54.427 54.840 -0.021 0.000 0.854 571 L CB 1.519 43.547 42.059 -0.052 0.000 1.226 571 L HN 0.449 nan 8.230 nan 0.000 0.429 572 D N 2.729 123.073 120.400 -0.093 0.000 2.468 572 D HA 0.058 4.686 4.640 -0.021 0.000 0.218 572 D C 0.600 176.814 176.300 -0.143 0.000 1.155 572 D CA 0.194 54.166 54.000 -0.046 0.000 0.924 572 D CB 0.740 41.575 40.800 0.058 0.000 1.029 572 D HN 0.462 nan 8.370 nan 0.000 0.515 573 S N 4.315 119.939 115.700 -0.126 0.000 3.524 573 S HA -0.112 4.345 4.470 -0.021 0.000 0.377 573 S C -1.491 172.960 174.600 -0.248 0.000 0.949 573 S CA 0.156 58.271 58.200 -0.142 0.000 1.264 573 S CB -0.199 62.952 63.200 -0.083 0.000 0.918 573 S HN 0.534 nan 8.310 nan 0.000 0.517 574 P HA 0.066 nan 4.420 nan 0.000 0.237 574 P C 0.630 177.657 177.300 -0.456 0.000 1.178 574 P CA 0.701 63.469 63.100 -0.553 0.000 0.766 574 P CB -0.161 31.085 31.700 -0.756 0.000 0.876 575 F N -1.165 118.811 119.950 0.044 0.000 2.682 575 F HA 0.418 4.934 4.527 -0.019 0.000 0.308 575 F C 2.282 178.104 175.800 0.037 0.000 1.093 575 F CA -0.356 57.677 58.000 0.054 0.000 1.244 575 F CB -1.112 37.932 39.000 0.074 0.000 1.052 575 F HN -0.124 nan 8.300 nan 0.000 0.573 576 G N -0.467 108.407 108.800 0.125 0.000 2.462 576 G HA2 -0.278 3.670 3.960 -0.021 0.000 0.220 576 G HA3 -0.278 3.670 3.960 -0.021 0.000 0.220 576 G C 0.892 175.716 174.900 -0.127 0.000 1.121 576 G CA 0.786 45.886 45.100 -0.001 0.000 0.758 576 G HN 0.438 nan 8.290 nan 0.000 0.559 577 Y N 0.037 120.365 120.300 0.045 0.000 2.625 577 Y HA 0.487 5.028 4.550 -0.015 0.000 0.285 577 Y C 0.617 176.551 175.900 0.057 0.000 1.168 577 Y CA -0.524 57.604 58.100 0.047 0.000 1.250 577 Y CB 0.263 38.746 38.460 0.039 0.000 1.130 577 Y HN -0.050 nan 8.280 nan 0.000 0.526 578 L N 0.478 121.797 121.223 0.160 0.000 2.319 578 L HA 0.352 4.679 4.340 -0.021 0.000 0.267 578 L C -0.083 176.828 176.870 0.067 0.000 1.011 578 L CA -1.327 53.589 54.840 0.127 0.000 0.818 578 L CB 1.449 43.607 42.059 0.165 0.000 1.316 578 L HN 0.155 nan 8.230 nan 0.000 0.432 579 D N 0.490 120.915 120.400 0.042 0.000 2.360 579 D HA 0.048 4.675 4.640 -0.021 0.000 0.242 579 D C 0.948 177.244 176.300 -0.006 0.000 1.184 579 D CA -0.530 53.477 54.000 0.011 0.000 0.930 579 D CB 1.976 42.780 40.800 0.006 0.000 1.161 579 D HN 0.172 nan 8.370 nan 0.000 0.447 580 V N 1.076 120.976 119.914 -0.023 0.000 2.392 580 V HA -0.253 3.855 4.120 -0.021 0.000 0.249 580 V C 2.467 178.529 176.094 -0.053 0.000 1.059 580 V CA 1.326 63.599 62.300 -0.044 0.000 1.051 580 V CB -0.628 31.165 31.823 -0.050 0.000 0.658 580 V HN 0.519 nan 8.190 nan 0.000 0.455 581 L N -0.567 120.632 121.223 -0.039 0.000 2.044 581 L HA -0.125 4.203 4.340 -0.021 0.000 0.205 581 L C 2.654 179.496 176.870 -0.047 0.000 1.075 581 L CA 1.863 56.679 54.840 -0.039 0.000 0.747 581 L CB -0.975 41.068 42.059 -0.028 0.000 0.903 581 L HN 0.323 nan 8.230 nan 0.000 0.435 582 T N -0.876 113.656 114.554 -0.037 0.000 2.746 582 T HA -0.246 4.092 4.350 -0.021 0.000 0.267 582 T C 1.720 176.367 174.700 -0.090 0.000 1.039 582 T CA 1.579 63.657 62.100 -0.036 0.000 1.142 582 T CB -0.168 68.700 68.868 0.001 0.000 0.866 582 T HN 0.389 nan 8.240 nan 0.000 0.444 583 E N 1.277 121.406 120.200 -0.119 0.000 2.070 583 E HA -0.271 4.066 4.350 -0.021 0.000 0.197 583 E C 2.242 178.611 176.600 -0.384 0.000 1.004 583 E CA 1.507 57.702 56.400 -0.341 0.000 0.805 583 E CB -0.134 29.450 29.700 -0.194 0.000 0.744 583 E HN 0.420 nan 8.360 nan 0.000 0.451 584 K N 0.282 120.585 120.400 -0.162 0.000 2.032 584 K HA -0.220 4.087 4.320 -0.021 0.000 0.209 584 K C 2.074 178.648 176.600 -0.044 0.000 1.048 584 K CA 1.956 58.208 56.287 -0.060 0.000 0.927 584 K CB -0.004 32.476 32.500 -0.033 0.000 0.712 584 K HN 0.187 nan 8.250 nan 0.000 0.441 585 E N 0.255 120.411 120.200 -0.072 0.000 2.047 585 E HA -0.157 4.180 4.350 -0.021 0.000 0.191 585 E C 2.048 178.604 176.600 -0.075 0.000 0.987 585 E CA 1.427 57.793 56.400 -0.057 0.000 0.799 585 E CB -0.033 29.638 29.700 -0.049 0.000 0.752 585 E HN 0.352 nan 8.360 nan 0.000 0.449 586 I N 0.351 120.856 120.570 -0.108 0.000 2.439 586 I HA -0.184 3.973 4.170 -0.021 0.000 0.251 586 I C 2.204 178.274 176.117 -0.078 0.000 1.139 586 I CA 0.528 61.788 61.300 -0.066 0.000 1.438 586 I CB -0.156 37.864 38.000 0.033 0.000 1.085 586 I HN 0.091 nan 8.210 nan 0.000 0.427 587 F N 2.208 121.898 119.950 -0.434 0.000 2.126 587 F HA -0.268 4.248 4.527 -0.018 0.000 0.299 587 F C 2.368 178.058 175.800 -0.183 0.000 1.096 587 F CA 1.890 59.670 58.000 -0.366 0.000 1.255 587 F CB -0.022 38.604 39.000 -0.622 0.000 0.997 587 F HN 0.028 nan 8.300 nan 0.000 0.479 588 E N -0.122 119.967 120.200 -0.186 0.000 2.028 588 E HA -0.195 4.142 4.350 -0.021 0.000 0.191 588 E C 2.388 178.861 176.600 -0.212 0.000 0.988 588 E CA 1.682 57.948 56.400 -0.224 0.000 0.799 588 E CB -0.293 29.362 29.700 -0.075 0.000 0.755 588 E HN 0.508 nan 8.360 nan 0.000 0.447 589 S N -0.126 115.490 115.700 -0.140 0.000 2.387 589 S HA -0.113 4.344 4.470 -0.021 0.000 0.226 589 S C 2.210 176.735 174.600 -0.124 0.000 1.026 589 S CA 0.842 58.975 58.200 -0.113 0.000 0.972 589 S CB -0.255 62.898 63.200 -0.079 0.000 0.814 589 S HN 0.388 nan 8.310 nan 0.000 0.477 590 C N 0.615 119.844 119.300 -0.118 0.000 2.810 590 C HA 0.310 4.758 4.460 -0.021 0.000 0.283 590 C C 2.630 177.523 174.990 -0.161 0.000 1.408 590 C CA 0.547 59.502 59.018 -0.106 0.000 1.727 590 C CB -0.943 26.780 27.740 -0.028 0.000 2.089 590 C HN 0.437 nan 8.230 nan 0.000 0.608 591 V N 0.757 120.560 119.914 -0.185 0.000 2.343 591 V HA -0.221 3.886 4.120 -0.021 0.000 0.247 591 V C 2.529 178.411 176.094 -0.354 0.000 1.051 591 V CA 2.496 64.643 62.300 -0.255 0.000 1.036 591 V CB -0.959 30.713 31.823 -0.251 0.000 0.654 591 V HN 0.782 nan 8.190 nan 0.000 0.451 592 C N -0.919 118.090 119.300 -0.484 0.000 2.505 592 C HA 0.033 4.481 4.460 -0.021 0.000 0.279 592 C C 2.655 177.507 174.990 -0.229 0.000 1.316 592 C CA 0.454 59.233 59.018 -0.397 0.000 1.720 592 C CB -0.522 26.924 27.740 -0.489 0.000 2.050 592 C HN 0.542 nan 8.230 nan 0.000 0.493 593 K N 0.239 120.519 120.400 -0.199 0.000 2.159 593 K HA 0.097 4.404 4.320 -0.021 0.000 0.210 593 K C 1.826 178.358 176.600 -0.114 0.000 1.026 593 K CA 0.371 56.580 56.287 -0.131 0.000 0.959 593 K CB -0.593 31.842 32.500 -0.109 0.000 0.890 593 K HN 0.118 nan 8.250 nan 0.000 0.459 594 L N 1.389 122.539 121.223 -0.122 0.000 2.042 594 L HA -0.083 4.244 4.340 -0.021 0.000 0.210 594 L C 1.696 178.487 176.870 -0.133 0.000 1.076 594 L CA 1.824 56.596 54.840 -0.114 0.000 0.749 594 L CB -0.168 41.816 42.059 -0.125 0.000 0.893 594 L HN 0.208 nan 8.230 nan 0.000 0.432 595 M N -1.321 118.177 119.600 -0.171 0.000 2.493 595 M HA 0.189 4.656 4.480 -0.021 0.000 0.244 595 M C 1.810 178.025 176.300 -0.141 0.000 1.182 595 M CA 0.401 55.579 55.300 -0.203 0.000 0.981 595 M CB -0.088 32.349 32.600 -0.272 0.000 1.551 595 M HN 0.310 nan 8.290 nan 0.000 0.476 596 A N 1.418 124.172 122.820 -0.111 0.000 1.986 596 A HA -0.188 4.120 4.320 -0.021 0.000 0.220 596 A C 1.608 179.163 177.584 -0.048 0.000 1.171 596 A CA 1.950 53.938 52.037 -0.082 0.000 0.640 596 A CB -0.696 18.262 19.000 -0.070 0.000 0.811 596 A HN 0.605 nan 8.150 nan 0.000 0.451 597 N N -0.759 117.919 118.700 -0.038 0.000 2.270 597 N HA 0.067 4.794 4.740 -0.021 0.000 0.198 597 N C -0.273 175.246 175.510 0.014 0.000 1.117 597 N CA 0.145 53.191 53.050 -0.008 0.000 0.845 597 N CB 0.398 38.884 38.487 -0.001 0.000 0.980 597 N HN 0.201 nan 8.380 nan 0.000 0.486 598 K N 0.433 120.833 120.400 0.001 0.000 2.098 598 K HA 0.309 4.616 4.320 -0.021 0.000 0.258 598 K C -0.188 176.470 176.600 0.098 0.000 0.973 598 K CA -0.304 56.020 56.287 0.061 0.000 0.898 598 K CB 0.958 33.441 32.500 -0.028 0.000 1.057 598 K HN -0.152 nan 8.250 nan 0.000 0.447 599 T N 3.157 117.813 114.554 0.170 0.000 2.737 599 T HA 0.316 4.654 4.350 -0.021 0.000 0.296 599 T C 0.078 174.899 174.700 0.203 0.000 0.922 599 T CA -0.374 61.820 62.100 0.157 0.000 1.079 599 T CB 0.135 69.089 68.868 0.143 0.000 0.892 599 T HN 0.210 nan 8.240 nan 0.000 0.514 600 R N 2.740 123.328 120.500 0.147 0.000 2.561 600 R HA 0.609 4.937 4.340 -0.021 0.000 0.297 600 R C -0.784 175.587 176.300 0.118 0.000 0.969 600 R CA -0.614 55.574 56.100 0.147 0.000 0.879 600 R CB 1.935 32.287 30.300 0.087 0.000 1.178 600 R HN 0.561 nan 8.270 nan 0.000 0.445 601 I N 4.129 124.770 120.570 0.119 0.000 2.382 601 I HA 0.278 4.435 4.170 -0.021 0.000 0.286 601 I C -1.149 175.019 176.117 0.086 0.000 1.002 601 I CA -0.933 60.414 61.300 0.078 0.000 1.135 601 I CB 1.711 39.741 38.000 0.050 0.000 1.288 601 I HN 0.294 nan 8.210 nan 0.000 0.448 602 L N 8.479 129.754 121.223 0.086 0.000 2.319 602 L HA 0.487 4.814 4.340 -0.021 0.000 0.281 602 L C -0.638 176.284 176.870 0.087 0.000 1.005 602 L CA -0.422 54.474 54.840 0.093 0.000 0.828 602 L CB 1.611 43.764 42.059 0.155 0.000 1.227 602 L HN 0.278 nan 8.230 nan 0.000 0.415 603 V N 4.984 124.932 119.914 0.058 0.000 2.405 603 V HA 0.520 4.627 4.120 -0.021 0.000 0.264 603 V C 0.415 176.555 176.094 0.076 0.000 1.048 603 V CA 0.229 62.564 62.300 0.059 0.000 0.966 603 V CB 0.446 32.295 31.823 0.044 0.000 1.015 603 V HN 0.919 nan 8.190 nan 0.000 0.477 604 T N 3.036 117.657 114.554 0.110 0.000 2.957 604 T HA 0.324 4.662 4.350 -0.021 0.000 0.336 604 T C 0.178 174.938 174.700 0.101 0.000 1.462 604 T CA -0.243 61.944 62.100 0.145 0.000 1.073 604 T CB 1.950 71.007 68.868 0.316 0.000 1.319 604 T HN 0.442 nan 8.240 nan 0.000 0.485 605 S N 1.689 117.415 115.700 0.044 0.000 2.701 605 S HA 0.247 4.705 4.470 -0.021 0.000 0.242 605 S C 0.057 174.632 174.600 -0.041 0.000 1.025 605 S CA -0.474 57.742 58.200 0.028 0.000 1.016 605 S CB 0.251 63.465 63.200 0.024 0.000 0.977 605 S HN 0.462 nan 8.310 nan 0.000 0.546 606 K N 1.574 121.865 120.400 -0.182 0.000 2.368 606 K HA 0.215 4.522 4.320 -0.021 0.000 0.282 606 K C 0.891 177.353 176.600 -0.229 0.000 1.035 606 K CA -0.247 55.831 56.287 -0.348 0.000 0.973 606 K CB 0.505 32.500 32.500 -0.841 0.000 0.957 606 K HN 0.100 nan 8.250 nan 0.000 0.474 607 M N 2.351 121.883 119.600 -0.114 0.000 2.108 607 M HA -0.203 4.264 4.480 -0.021 0.000 0.261 607 M C 1.835 178.079 176.300 -0.094 0.000 1.066 607 M CA 1.769 57.079 55.300 0.017 0.000 1.107 607 M CB -0.204 32.442 32.600 0.077 0.000 1.356 607 M HN 0.746 nan 8.290 nan 0.000 0.406 608 E N -1.102 118.996 120.200 -0.171 0.000 2.118 608 E HA -0.264 4.074 4.350 -0.021 0.000 0.195 608 E C 1.825 178.373 176.600 -0.088 0.000 0.992 608 E CA 1.805 58.121 56.400 -0.140 0.000 0.804 608 E CB -0.260 29.373 29.700 -0.111 0.000 0.741 608 E HN 0.758 nan 8.360 nan 0.000 0.458 609 H N -0.705 118.150 119.070 -0.359 0.000 2.363 609 H HA -0.089 4.455 4.556 -0.020 0.000 0.301 609 H C 2.202 177.484 175.328 -0.076 0.000 1.074 609 H CA 0.640 56.428 56.048 -0.434 0.000 1.354 609 H CB 0.220 29.636 29.762 -0.576 0.000 1.397 609 H HN 0.127 nan 8.280 nan 0.000 0.516 610 L N 1.424 122.695 121.223 0.080 0.000 2.083 610 L HA -0.162 4.165 4.340 -0.021 0.000 0.209 610 L C 2.190 179.067 176.870 0.011 0.000 1.083 610 L CA 1.570 56.496 54.840 0.143 0.000 0.752 610 L CB -0.416 41.805 42.059 0.271 0.000 0.899 610 L HN 0.142 nan 8.230 nan 0.000 0.433 611 K N -0.982 119.204 120.400 -0.356 0.000 2.097 611 K HA -0.143 4.165 4.320 -0.021 0.000 0.206 611 K C 2.121 178.581 176.600 -0.235 0.000 1.049 611 K CA 1.124 56.959 56.287 -0.753 0.000 0.933 611 K CB -0.063 31.949 32.500 -0.813 0.000 0.717 611 K HN 0.101 nan 8.250 nan 0.000 0.442 612 K N 0.066 120.448 120.400 -0.030 0.000 2.365 612 K HA 0.183 4.490 4.320 -0.021 0.000 0.197 612 K C 0.697 177.364 176.600 0.112 0.000 1.042 612 K CA 0.463 56.801 56.287 0.085 0.000 0.987 612 K CB 0.249 32.892 32.500 0.237 0.000 0.779 612 K HN 0.308 nan 8.250 nan 0.000 0.484 613 A N 1.706 124.606 122.820 0.134 0.000 2.386 613 A HA 0.163 4.470 4.320 -0.021 0.000 0.248 613 A C 0.798 178.444 177.584 0.104 0.000 1.082 613 A CA -0.196 51.923 52.037 0.138 0.000 0.789 613 A CB 0.159 19.256 19.000 0.161 0.000 1.025 613 A HN 0.266 nan 8.150 nan 0.000 0.490 614 D N 0.429 120.882 120.400 0.089 0.000 2.149 614 D HA 0.013 4.641 4.640 -0.021 0.000 0.201 614 D C 0.239 176.578 176.300 0.065 0.000 0.972 614 D CA 1.456 55.498 54.000 0.071 0.000 0.835 614 D CB 0.192 41.030 40.800 0.063 0.000 0.966 614 D HN 0.542 nan 8.370 nan 0.000 0.476 615 K N -0.294 120.152 120.400 0.077 0.000 2.482 615 K HA 0.617 4.924 4.320 -0.021 0.000 0.257 615 K C -0.885 175.778 176.600 0.106 0.000 0.969 615 K CA -0.560 55.754 56.287 0.044 0.000 0.842 615 K CB 3.029 35.564 32.500 0.058 0.000 1.359 615 K HN -0.192 nan 8.250 nan 0.000 0.441 616 I N 2.312 122.950 120.570 0.113 0.000 2.533 616 I HA 0.309 4.466 4.170 -0.021 0.000 0.290 616 I C -1.520 174.746 176.117 0.248 0.000 1.056 616 I CA -1.037 60.394 61.300 0.219 0.000 1.057 616 I CB 1.831 40.045 38.000 0.358 0.000 1.240 616 I HN 0.279 nan 8.210 nan 0.000 0.423 617 L N 8.065 129.421 121.223 0.221 0.000 2.316 617 L HA 0.590 4.917 4.340 -0.021 0.000 0.280 617 L C -0.867 176.141 176.870 0.230 0.000 1.006 617 L CA -0.101 54.866 54.840 0.212 0.000 0.836 617 L CB 0.975 43.047 42.059 0.023 0.000 1.221 617 L HN 0.391 nan 8.230 nan 0.000 0.418 618 I N 6.130 126.905 120.570 0.341 0.000 2.315 618 I HA 0.300 4.457 4.170 -0.021 0.000 0.291 618 I C -0.410 175.893 176.117 0.310 0.000 1.006 618 I CA -0.448 61.057 61.300 0.342 0.000 1.265 618 I CB 1.021 39.309 38.000 0.479 0.000 1.387 618 I HN 0.443 nan 8.210 nan 0.000 0.475 619 L N 6.149 127.504 121.223 0.220 0.000 2.325 619 L HA 0.426 4.753 4.340 -0.021 0.000 0.279 619 L C -0.571 176.434 176.870 0.224 0.000 1.054 619 L CA -0.577 54.379 54.840 0.193 0.000 0.804 619 L CB 1.070 43.201 42.059 0.119 0.000 1.200 619 L HN 0.564 nan 8.230 nan 0.000 0.436 620 H N 2.452 121.588 119.070 0.109 0.000 3.108 620 H HA 0.192 4.735 4.556 -0.022 0.000 0.329 620 H C -0.747 174.616 175.328 0.057 0.000 0.978 620 H CA -0.576 55.505 56.048 0.056 0.000 1.413 620 H CB 0.830 30.606 29.762 0.024 0.000 1.670 620 H HN 0.663 nan 8.280 nan 0.000 0.512 621 E N 3.757 123.750 120.200 -0.344 0.000 2.297 621 E HA -0.270 4.067 4.350 -0.021 0.000 0.228 621 E C 0.977 177.527 176.600 -0.082 0.000 1.213 621 E CA 0.900 57.156 56.400 -0.240 0.000 0.712 621 E CB -1.334 28.167 29.700 -0.333 0.000 1.202 621 E HN 1.197 nan 8.360 nan 0.000 0.376 622 G N -1.167 107.614 108.800 -0.031 0.000 2.253 622 G HA2 -0.361 3.586 3.960 -0.021 0.000 0.251 622 G HA3 -0.361 3.586 3.960 -0.021 0.000 0.251 622 G C 0.379 175.285 174.900 0.010 0.000 0.998 622 G CA 0.354 45.445 45.100 -0.014 0.000 0.621 622 G HN 0.433 nan 8.290 nan 0.000 0.524 623 S N -0.417 115.314 115.700 0.051 0.000 2.651 623 S HA 0.636 5.093 4.470 -0.021 0.000 0.291 623 S C 0.408 175.091 174.600 0.140 0.000 1.141 623 S CA 0.369 58.620 58.200 0.085 0.000 1.027 623 S CB 1.756 65.022 63.200 0.110 0.000 1.043 623 S HN 0.774 nan 8.310 nan 0.000 0.530 624 S N 1.494 117.266 115.700 0.121 0.000 2.498 624 S HA 0.099 4.556 4.470 -0.021 0.000 0.314 624 S C 0.656 175.379 174.600 0.206 0.000 1.141 624 S CA -0.429 57.860 58.200 0.148 0.000 1.087 624 S CB -0.611 62.638 63.200 0.081 0.000 1.178 624 S HN 0.725 nan 8.310 nan 0.000 0.533 625 Y N 5.715 126.116 120.300 0.168 0.000 2.200 625 Y HA 0.205 4.743 4.550 -0.020 0.000 0.290 625 Y C 0.112 176.167 175.900 0.259 0.000 1.137 625 Y CA 1.002 59.214 58.100 0.187 0.000 1.163 625 Y CB 0.231 38.801 38.460 0.184 0.000 0.988 625 Y HN 0.682 nan 8.280 nan 0.000 0.518 626 F N 0.060 120.065 119.950 0.091 0.000 2.615 626 F HA 0.376 4.891 4.527 -0.020 0.000 0.312 626 F C -2.259 173.638 175.800 0.161 0.000 1.119 626 F CA -1.559 56.447 58.000 0.010 0.000 0.979 626 F CB 1.080 40.075 39.000 -0.008 0.000 1.266 626 F HN -0.158 nan 8.300 nan 0.000 0.444 627 Y N 5.225 124.985 120.300 -0.900 0.000 2.354 627 Y HA 0.766 5.303 4.550 -0.022 0.000 0.330 627 Y C -0.458 174.788 175.900 -1.090 0.000 1.011 627 Y CA -0.242 57.392 58.100 -0.776 0.000 1.099 627 Y CB 1.575 39.863 38.460 -0.287 0.000 1.179 627 Y HN 1.020 nan 8.280 nan 0.000 0.442 628 G N 2.409 110.388 108.800 -1.369 0.000 2.404 628 G HA2 0.336 4.284 3.960 -0.021 0.000 0.253 628 G HA3 0.336 4.284 3.960 -0.021 0.000 0.253 628 G C -0.986 173.766 174.900 -0.245 0.000 1.253 628 G CA -0.278 44.296 45.100 -0.877 0.000 0.917 628 G HN 0.853 nan 8.290 nan 0.000 0.480 629 T N -1.679 112.872 114.554 -0.004 0.000 2.927 629 T HA 0.534 4.871 4.350 -0.021 0.000 0.281 629 T C 1.101 175.925 174.700 0.206 0.000 0.998 629 T CA 0.199 62.363 62.100 0.107 0.000 1.019 629 T CB 1.651 70.553 68.868 0.056 0.000 1.061 629 T HN 0.814 nan 8.240 nan 0.000 0.518 630 F N 1.679 121.650 119.950 0.034 0.000 2.126 630 F HA -0.112 4.402 4.527 -0.022 0.000 0.299 630 F C 2.757 178.498 175.800 -0.099 0.000 1.096 630 F CA 2.347 60.315 58.000 -0.053 0.000 1.255 630 F CB -0.640 38.342 39.000 -0.029 0.000 0.997 630 F HN 0.739 nan 8.300 nan 0.000 0.479 631 S N -0.605 115.123 115.700 0.047 0.000 2.399 631 S HA -0.231 4.227 4.470 -0.021 0.000 0.231 631 S C 1.824 176.341 174.600 -0.139 0.000 1.022 631 S CA 1.471 59.644 58.200 -0.047 0.000 0.983 631 S CB -0.778 62.449 63.200 0.045 0.000 0.803 631 S HN 0.631 nan 8.310 nan 0.000 0.480 632 E N 0.595 120.754 120.200 -0.069 0.000 2.106 632 E HA -0.020 4.317 4.350 -0.021 0.000 0.192 632 E C 1.969 178.454 176.600 -0.193 0.000 0.984 632 E CA 0.838 57.227 56.400 -0.019 0.000 0.806 632 E CB -0.279 29.510 29.700 0.148 0.000 0.750 632 E HN 0.355 nan 8.360 nan 0.000 0.458 633 L N 1.671 122.567 121.223 -0.544 0.000 1.990 633 L HA -0.295 4.032 4.340 -0.021 0.000 0.213 633 L C 1.964 178.250 176.870 -0.974 0.000 1.072 633 L CA 1.939 55.986 54.840 -1.321 0.000 0.755 633 L CB -0.641 40.410 42.059 -1.679 0.000 0.889 633 L HN 0.137 nan 8.230 nan 0.000 0.432 634 Q N -0.280 119.050 119.800 -0.783 0.000 1.916 634 Q HA 0.014 4.342 4.340 -0.021 0.000 0.203 634 Q C 1.148 177.024 176.000 -0.208 0.000 0.983 634 Q CA 1.349 56.912 55.803 -0.400 0.000 0.846 634 Q CB -0.703 27.840 28.738 -0.324 0.000 0.909 634 Q HN 0.687 nan 8.270 nan 0.000 0.427 639 D N 0.019 120.482 120.400 0.104 0.000 2.427 639 D HA 0.082 4.709 4.640 -0.021 0.000 0.224 639 D C 1.356 177.622 176.300 -0.058 0.000 1.157 639 D CA -0.289 53.700 54.000 -0.019 0.000 0.828 639 D CB -0.194 40.598 40.800 -0.012 0.000 0.974 639 D HN 0.204 nan 8.370 nan 0.000 0.498 640 F N 0.157 120.113 119.950 0.010 0.000 2.154 640 F HA -0.222 4.292 4.527 -0.021 0.000 0.301 640 F C 2.152 177.907 175.800 -0.076 0.000 1.087 640 F CA 1.305 59.326 58.000 0.035 0.000 1.274 640 F CB -1.270 37.723 39.000 -0.013 0.000 1.009 640 F HN 0.042 nan 8.300 nan 0.000 0.485 641 S N -0.168 114.867 115.700 -1.109 0.000 2.423 641 S HA -0.170 4.287 4.470 -0.021 0.000 0.231 641 S C 1.910 176.306 174.600 -0.341 0.000 1.014 641 S CA 1.047 58.795 58.200 -0.755 0.000 0.965 641 S CB -1.072 61.633 63.200 -0.825 0.000 0.785 641 S HN 0.472 nan 8.310 nan 0.000 0.495 642 S N 1.925 117.444 115.700 -0.302 0.000 2.400 642 S HA 0.015 4.472 4.470 -0.021 0.000 0.232 642 S C 1.631 176.116 174.600 -0.192 0.000 1.025 642 S CA 1.408 59.484 58.200 -0.206 0.000 0.993 642 S CB -0.295 62.797 63.200 -0.180 0.000 0.808 642 S HN 0.480 nan 8.310 nan 0.000 0.478 643 K N 0.970 121.218 120.400 -0.253 0.000 2.487 643 K HA 0.254 4.561 4.320 -0.021 0.000 0.192 643 K C 0.976 177.511 176.600 -0.108 0.000 1.027 643 K CA 0.266 56.386 56.287 -0.279 0.000 1.054 643 K CB -0.096 32.011 32.500 -0.656 0.000 0.824 643 K HN 0.338 nan 8.250 nan 0.000 0.510 644 L N -0.121 121.062 121.223 -0.067 0.000 2.607 644 L HA 0.289 4.616 4.340 -0.021 0.000 0.228 644 L C 0.113 176.969 176.870 -0.023 0.000 1.123 644 L CA -0.067 54.769 54.840 -0.007 0.000 0.890 644 L CB -0.064 42.008 42.059 0.020 0.000 1.103 644 L HN 0.077 nan 8.230 nan 0.000 0.468 645 M N -0.219 119.356 119.600 -0.042 0.000 2.465 645 M HA 0.637 5.104 4.480 -0.021 0.000 0.316 645 M C 0.442 176.728 176.300 -0.024 0.000 1.121 645 M CA -0.410 54.866 55.300 -0.041 0.000 0.934 645 M CB 2.078 34.641 32.600 -0.062 0.000 1.692 645 M HN 0.065 nan 8.290 nan 0.000 0.444 646 G N 0.000 108.787 108.800 -0.021 0.000 5.446 646 G HA2 0.000 3.947 3.960 -0.021 0.000 0.244 646 G HA3 0.000 3.947 3.960 -0.021 0.000 0.244 646 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 646 G HN 0.000 nan 8.290 nan 0.000 0.925