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 2e3r_1_A DATA FIRST_RESID 364 DATA SEQUENCE THRFVQKVEE MVQNHMTYSL QDVXXXXXWQ LVVEEGEMKV YRREVEENGI DATA SEQUENCE VLDPLKATHA VKGVTGHEVC NYFWNVDVRN DWETTIENFH VVETLADNAI DATA SEQUENCE IIYQTHKRVW PASQRDVLYL SVIRKIPALT ENDPETWIVC NFSVDHDSAP DATA SEQUENCE LNNRCVRAKI NVAMICQTLV XXXEGNQEIS RDNILCKITY VANVNPGGWA DATA SEQUENCE PASVLRAVAK REYPKFLKRF TSYVQEKTAG KPILF 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 364 T HA 0.000 nan 4.350 nan 0.000 0.228 364 T C 0.000 174.692 174.700 -0.013 0.000 1.109 364 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 364 T CB 0.000 68.880 68.868 0.020 0.000 0.612 365 H N 2.187 121.311 119.070 0.089 0.000 2.822 365 H HA 0.519 5.074 4.556 -0.000 0.000 0.373 365 H C 1.776 177.161 175.328 0.094 0.000 1.223 365 H CA 0.082 56.196 56.048 0.110 0.000 1.436 365 H CB 0.654 30.516 29.762 0.166 0.000 1.439 365 H HN 0.322 nan 8.280 nan 0.000 0.618 366 R N 0.246 120.876 120.500 0.217 0.000 2.285 366 R HA -0.053 4.287 4.340 -0.000 0.000 0.213 366 R C 0.135 176.379 176.300 -0.094 0.000 1.068 366 R CA 1.246 57.335 56.100 -0.019 0.000 1.004 366 R CB -0.180 30.033 30.300 -0.145 0.000 0.873 366 R HN 0.518 nan 8.270 nan 0.000 0.467 367 F N 0.205 120.360 119.950 0.342 0.000 2.664 367 F HA 0.201 4.728 4.527 -0.000 0.000 0.303 367 F C 1.823 177.735 175.800 0.187 0.000 1.092 367 F CA -0.373 57.822 58.000 0.325 0.000 1.305 367 F CB 0.597 39.871 39.000 0.456 0.000 1.054 367 F HN -0.227 nan 8.300 nan 0.000 0.565 368 V N 0.123 120.006 119.914 -0.052 0.000 2.324 368 V HA -0.369 3.751 4.120 -0.000 0.000 0.250 368 V C 2.549 178.667 176.094 0.040 0.000 1.060 368 V CA 2.398 64.611 62.300 -0.144 0.000 1.042 368 V CB -0.506 31.142 31.823 -0.293 0.000 0.650 368 V HN 0.431 nan 8.190 nan 0.000 0.450 369 Q N -0.205 119.617 119.800 0.038 0.000 2.084 369 Q HA -0.296 4.044 4.340 -0.000 0.000 0.202 369 Q C 2.281 178.327 176.000 0.077 0.000 0.978 369 Q CA 2.122 57.950 55.803 0.041 0.000 0.844 369 Q CB -0.080 28.668 28.738 0.017 0.000 0.898 369 Q HN 0.503 nan 8.270 nan 0.000 0.426 370 K N -0.209 120.281 120.400 0.151 0.000 2.057 370 K HA -0.086 4.233 4.320 -0.000 0.000 0.206 370 K C 1.826 178.480 176.600 0.090 0.000 1.050 370 K CA 1.348 57.723 56.287 0.146 0.000 0.935 370 K CB -0.497 32.213 32.500 0.350 0.000 0.715 370 K HN 0.133 nan 8.250 nan 0.000 0.439 371 V N 1.054 121.139 119.914 0.285 0.000 2.287 371 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 371 V C 2.359 178.536 176.094 0.138 0.000 1.053 371 V CA 2.321 64.804 62.300 0.304 0.000 1.027 371 V CB -0.575 31.494 31.823 0.411 0.000 0.646 371 V HN 0.496 nan 8.190 nan 0.000 0.447 372 E N 0.414 120.672 120.200 0.097 0.000 2.077 372 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 372 E C 2.213 178.825 176.600 0.019 0.000 0.989 372 E CA 1.873 58.304 56.400 0.051 0.000 0.800 372 E CB -0.332 29.387 29.700 0.032 0.000 0.746 372 E HN 0.679 nan 8.360 nan 0.000 0.452 373 E N -0.641 119.555 120.200 -0.006 0.000 2.058 373 E HA -0.232 4.117 4.350 -0.000 0.000 0.194 373 E C 1.846 178.402 176.600 -0.074 0.000 0.997 373 E CA 1.696 58.073 56.400 -0.039 0.000 0.801 373 E CB -0.067 29.599 29.700 -0.056 0.000 0.746 373 E HN 0.290 nan 8.360 nan 0.000 0.450 374 M N 0.378 119.892 119.600 -0.142 0.000 2.132 374 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 374 M C 2.455 178.778 176.300 0.037 0.000 1.065 374 M CA 0.844 56.038 55.300 -0.177 0.000 1.122 374 M CB -0.805 31.501 32.600 -0.490 0.000 1.365 374 M HN 0.103 nan 8.290 nan 0.000 0.411 375 V N 0.355 120.330 119.914 0.102 0.000 2.343 375 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 375 V C 2.537 178.695 176.094 0.107 0.000 1.051 375 V CA 1.888 64.283 62.300 0.158 0.000 1.036 375 V CB -0.825 31.072 31.823 0.124 0.000 0.654 375 V HN 0.412 nan 8.190 nan 0.000 0.451 376 Q N 0.716 120.544 119.800 0.048 0.000 2.084 376 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 376 Q C 1.980 177.996 176.000 0.026 0.000 0.978 376 Q CA 1.884 57.701 55.803 0.023 0.000 0.844 376 Q CB -0.459 28.281 28.738 0.005 0.000 0.898 376 Q HN 0.607 nan 8.270 nan 0.000 0.426 377 N N -0.534 118.179 118.700 0.022 0.000 2.188 377 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 377 N C 1.533 177.080 175.510 0.062 0.000 1.018 377 N CA 1.187 54.279 53.050 0.069 0.000 0.858 377 N CB -0.323 38.147 38.487 -0.028 0.000 0.989 377 N HN 0.428 nan 8.380 nan 0.000 0.426 378 H N 0.141 119.264 119.070 0.088 0.000 2.357 378 H HA 0.049 4.605 4.556 -0.000 0.000 0.301 378 H C 1.821 177.171 175.328 0.037 0.000 1.082 378 H CA 0.961 57.052 56.048 0.072 0.000 1.342 378 H CB 0.086 29.883 29.762 0.058 0.000 1.389 378 H HN 0.157 nan 8.280 nan 0.000 0.511 379 M N 0.077 119.754 119.600 0.128 0.000 2.229 379 M HA -0.086 4.393 4.480 -0.000 0.000 0.264 379 M C 2.108 178.382 176.300 -0.044 0.000 1.063 379 M CA 1.017 56.339 55.300 0.037 0.000 1.114 379 M CB -1.076 31.533 32.600 0.014 0.000 1.387 379 M HN 0.132 nan 8.290 nan 0.000 0.420 380 T N -0.870 113.620 114.554 -0.107 0.000 2.851 380 T HA -0.072 4.277 4.350 -0.000 0.000 0.262 380 T C 1.369 175.800 174.700 -0.448 0.000 1.043 380 T CA 1.232 63.122 62.100 -0.350 0.000 1.140 380 T CB -0.102 68.421 68.868 -0.574 0.000 0.872 380 T HN 0.318 nan 8.240 nan 0.000 0.446 381 Y N 0.039 120.330 120.300 -0.016 0.000 2.535 381 Y HA 0.355 4.905 4.550 -0.000 0.000 0.264 381 Y C 2.601 178.495 175.900 -0.011 0.000 1.087 381 Y CA -0.213 57.875 58.100 -0.020 0.000 1.285 381 Y CB 0.217 38.658 38.460 -0.031 0.000 1.200 381 Y HN 0.037 nan 8.280 nan 0.000 0.514 382 S N 0.137 115.934 115.700 0.161 0.000 2.496 382 S HA 0.043 4.513 4.470 -0.000 0.000 0.224 382 S C 1.574 176.186 174.600 0.019 0.000 0.996 382 S CA 0.671 58.943 58.200 0.120 0.000 0.927 382 S CB -0.136 63.209 63.200 0.242 0.000 0.774 382 S HN 0.327 nan 8.310 nan 0.000 0.524 383 L N 1.071 122.295 121.223 0.003 0.000 2.592 383 L HA 0.158 4.498 4.340 -0.000 0.000 0.227 383 L C 0.674 177.502 176.870 -0.070 0.000 1.127 383 L CA 0.146 54.965 54.840 -0.035 0.000 0.884 383 L CB -0.145 41.900 42.059 -0.022 0.000 1.065 383 L HN 0.244 nan 8.230 nan 0.000 0.457 384 Q N 0.599 120.355 119.800 -0.074 0.000 2.392 384 Q HA 0.003 4.343 4.340 -0.000 0.000 0.262 384 Q C -0.386 175.512 176.000 -0.171 0.000 1.003 384 Q CA -0.079 55.668 55.803 -0.094 0.000 0.888 384 Q CB 0.822 29.530 28.738 -0.049 0.000 1.260 384 Q HN -0.033 nan 8.270 nan 0.000 0.435 385 D N 1.595 121.897 120.400 -0.163 0.000 2.348 385 D HA 0.214 4.854 4.640 -0.000 0.000 0.253 385 D C -0.632 175.477 176.300 -0.318 0.000 1.161 385 D CA -0.165 53.701 54.000 -0.223 0.000 0.876 385 D CB 0.835 41.548 40.800 -0.145 0.000 1.160 385 D HN 0.325 nan 8.370 nan 0.000 0.459 393 Q N 2.433 122.424 119.800 0.318 0.000 2.337 393 Q HA 0.647 4.987 4.340 -0.000 0.000 0.266 393 Q C -0.868 175.305 176.000 0.289 0.000 1.023 393 Q CA -1.344 54.603 55.803 0.239 0.000 0.829 393 Q CB 2.525 31.332 28.738 0.115 0.000 1.306 393 Q HN 0.407 nan 8.270 nan 0.000 0.449 394 L N 3.227 124.575 121.223 0.208 0.000 2.418 394 L HA 0.043 4.383 4.340 -0.000 0.000 0.274 394 L C 0.132 176.996 176.870 -0.010 0.000 1.135 394 L CA 0.649 55.498 54.840 0.015 0.000 0.870 394 L CB 0.750 42.785 42.059 -0.039 0.000 1.154 394 L HN 0.734 nan 8.230 nan 0.000 0.462 395 V N 5.257 125.142 119.914 -0.048 0.000 2.374 395 V HA 0.147 4.267 4.120 -0.000 0.000 0.241 395 V C 0.431 176.501 176.094 -0.040 0.000 1.034 395 V CA 0.984 63.277 62.300 -0.012 0.000 1.037 395 V CB 0.359 32.195 31.823 0.021 0.000 0.682 395 V HN 0.597 nan 8.190 nan 0.000 0.463 396 V N -0.423 119.435 119.914 -0.092 0.000 3.048 396 V HA 0.509 4.629 4.120 -0.000 0.000 0.303 396 V C -1.796 174.208 176.094 -0.150 0.000 1.214 396 V CA -0.582 61.664 62.300 -0.090 0.000 0.984 396 V CB 2.332 34.124 31.823 -0.052 0.000 1.054 396 V HN 0.521 nan 8.190 nan 0.000 0.430 397 E N 3.896 124.021 120.200 -0.124 0.000 2.199 397 E HA 0.609 4.959 4.350 -0.000 0.000 0.265 397 E C -1.201 175.335 176.600 -0.107 0.000 0.882 397 E CA -0.456 55.861 56.400 -0.138 0.000 0.759 397 E CB 1.719 31.349 29.700 -0.116 0.000 1.148 397 E HN 0.733 nan 8.360 nan 0.000 0.412 398 E N 3.732 123.855 120.200 -0.129 0.000 2.317 398 E HA 0.387 4.737 4.350 -0.000 0.000 0.270 398 E C 0.180 176.710 176.600 -0.116 0.000 0.899 398 E CA 0.131 56.470 56.400 -0.101 0.000 0.814 398 E CB 1.022 30.669 29.700 -0.088 0.000 1.296 398 E HN 0.841 nan 8.360 nan 0.000 0.404 399 G N 4.381 113.138 108.800 -0.072 0.000 2.622 399 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.307 399 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.307 399 G C 0.623 175.485 174.900 -0.064 0.000 1.226 399 G CA 0.539 45.610 45.100 -0.048 0.000 0.997 399 G HN 0.631 nan 8.290 nan 0.000 0.551 400 E N 0.696 120.872 120.200 -0.041 0.000 2.489 400 E HA 0.134 4.483 4.350 -0.000 0.000 0.193 400 E C 1.370 177.857 176.600 -0.188 0.000 1.057 400 E CA 0.123 56.517 56.400 -0.010 0.000 0.866 400 E CB 0.153 29.950 29.700 0.162 0.000 0.916 400 E HN 0.519 nan 8.360 nan 0.000 0.500 401 M N 1.614 120.928 119.600 -0.477 0.000 2.144 401 M HA 0.158 4.637 4.480 -0.000 0.000 0.356 401 M C -0.906 175.212 176.300 -0.304 0.000 1.217 401 M CA 0.006 54.937 55.300 -0.616 0.000 1.087 401 M CB 0.481 32.572 32.600 -0.848 0.000 1.609 401 M HN -0.333 nan 8.290 nan 0.000 0.467 402 K N 4.472 124.732 120.400 -0.232 0.000 2.426 402 K HA 0.594 4.914 4.320 -0.000 0.000 0.254 402 K C -1.557 174.847 176.600 -0.327 0.000 0.936 402 K CA -0.837 55.269 56.287 -0.303 0.000 0.801 402 K CB 2.626 34.948 32.500 -0.297 0.000 1.139 402 K HN 0.476 nan 8.250 nan 0.000 0.424 403 V N 3.955 123.646 119.914 -0.372 0.000 2.448 403 V HA 0.405 4.524 4.120 -0.000 0.000 0.295 403 V C -1.102 174.832 176.094 -0.267 0.000 1.025 403 V CA -0.840 61.347 62.300 -0.189 0.000 0.859 403 V CB 0.514 32.311 31.823 -0.043 0.000 0.988 403 V HN 0.605 nan 8.190 nan 0.000 0.431 404 Y N 3.348 123.713 120.300 0.107 0.000 2.509 404 Y HA 0.802 5.352 4.550 0.000 0.000 0.341 404 Y C 0.219 176.311 175.900 0.320 0.000 1.038 404 Y CA -0.888 57.340 58.100 0.214 0.000 1.089 404 Y CB 1.970 40.575 38.460 0.241 0.000 1.241 404 Y HN 0.527 nan 8.280 nan 0.000 0.468 405 R N 1.634 122.409 120.500 0.457 0.000 2.651 405 R HA 0.502 4.842 4.340 -0.000 0.000 0.278 405 R C -1.540 174.708 176.300 -0.087 0.000 1.010 405 R CA -0.960 55.254 56.100 0.191 0.000 0.896 405 R CB 1.807 32.154 30.300 0.079 0.000 1.211 405 R HN 0.854 nan 8.270 nan 0.000 0.456 406 R N 2.648 122.809 120.500 -0.564 0.000 2.294 406 R HA 0.132 4.471 4.340 -0.000 0.000 0.319 406 R C -0.894 175.189 176.300 -0.362 0.000 0.984 406 R CA -0.440 55.242 56.100 -0.697 0.000 0.861 406 R CB 1.324 30.849 30.300 -1.292 0.000 1.104 406 R HN 0.721 nan 8.270 nan 0.000 0.451 407 E N 3.917 123.978 120.200 -0.233 0.000 2.265 407 E HA 0.154 4.504 4.350 -0.000 0.000 0.272 407 E C -1.377 175.133 176.600 -0.150 0.000 1.067 407 E CA -0.306 56.006 56.400 -0.146 0.000 0.900 407 E CB 0.801 30.445 29.700 -0.093 0.000 1.017 407 E HN 0.265 nan 8.360 nan 0.000 0.431 408 V N 5.210 125.047 119.914 -0.127 0.000 2.567 408 V HA 0.246 4.366 4.120 -0.000 0.000 0.298 408 V C -0.808 175.242 176.094 -0.072 0.000 1.047 408 V CA -0.792 61.445 62.300 -0.106 0.000 0.880 408 V CB 1.791 33.540 31.823 -0.125 0.000 1.009 408 V HN 0.741 nan 8.190 nan 0.000 0.429 409 E N 3.159 123.328 120.200 -0.052 0.000 2.176 409 E HA 0.529 4.879 4.350 -0.000 0.000 0.267 409 E C -0.810 175.777 176.600 -0.021 0.000 0.893 409 E CA -0.513 55.868 56.400 -0.033 0.000 0.761 409 E CB 2.745 32.433 29.700 -0.019 0.000 1.133 409 E HN 0.694 nan 8.360 nan 0.000 0.409 410 E N 3.495 123.687 120.200 -0.013 0.000 2.182 410 E HA 0.135 4.485 4.350 -0.000 0.000 0.258 410 E C -0.814 175.795 176.600 0.014 0.000 0.879 410 E CA -0.549 55.847 56.400 -0.005 0.000 0.754 410 E CB 0.357 30.049 29.700 -0.012 0.000 1.162 410 E HN 0.444 nan 8.360 nan 0.000 0.419 411 N N 3.458 122.170 118.700 0.019 0.000 2.721 411 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 411 N C 0.627 176.176 175.510 0.066 0.000 1.072 411 N CA 1.496 54.567 53.050 0.035 0.000 0.710 411 N CB -1.399 37.106 38.487 0.030 0.000 0.993 411 N HN 0.963 nan 8.380 nan 0.000 0.547 412 G N -1.834 107.008 108.800 0.070 0.000 2.225 412 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.254 412 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.254 412 G C 0.025 174.985 174.900 0.099 0.000 0.988 412 G CA 0.347 45.522 45.100 0.124 0.000 0.625 412 G HN 0.387 nan 8.290 nan 0.000 0.527 413 I N 1.953 122.555 120.570 0.053 0.000 2.352 413 I HA 0.364 4.533 4.170 -0.000 0.000 0.290 413 I C 0.927 177.021 176.117 -0.038 0.000 1.036 413 I CA -1.087 60.213 61.300 -0.001 0.000 1.336 413 I CB 1.084 39.093 38.000 0.015 0.000 1.407 413 I HN -0.105 nan 8.210 nan 0.000 0.497 414 V N 8.059 127.924 119.914 -0.082 0.000 2.427 414 V HA 0.114 4.234 4.120 -0.000 0.000 0.268 414 V C 1.250 177.309 176.094 -0.059 0.000 1.046 414 V CA 0.032 62.287 62.300 -0.076 0.000 0.970 414 V CB 1.039 32.802 31.823 -0.100 0.000 1.001 414 V HN 0.583 nan 8.190 nan 0.000 0.476 415 L N 2.155 123.347 121.223 -0.051 0.000 2.638 415 L HA 0.267 4.607 4.340 -0.000 0.000 0.232 415 L C 0.384 177.224 176.870 -0.050 0.000 1.099 415 L CA -0.235 54.579 54.840 -0.043 0.000 0.883 415 L CB -0.046 41.988 42.059 -0.042 0.000 1.136 415 L HN 0.540 nan 8.230 nan 0.000 0.492 416 D N 2.289 122.647 120.400 -0.069 0.000 8.133 416 D HA -0.123 4.517 4.640 -0.000 0.000 0.154 416 D C -2.154 174.093 176.300 -0.088 0.000 1.258 416 D CA 0.416 54.360 54.000 -0.092 0.000 0.886 416 D CB -0.422 40.346 40.800 -0.053 0.000 1.696 416 D HN 0.099 nan 8.370 nan 0.000 0.965 417 P HA 0.039 nan 4.420 nan 0.000 0.264 417 P C -0.089 177.222 177.300 0.018 0.000 1.183 417 P CA -0.180 62.886 63.100 -0.056 0.000 0.763 417 P CB 0.550 32.191 31.700 -0.100 0.000 0.807 418 L N 3.518 124.793 121.223 0.087 0.000 2.346 418 L HA 0.615 4.955 4.340 -0.000 0.000 0.276 418 L C -0.383 176.600 176.870 0.189 0.000 1.006 418 L CA -0.418 54.472 54.840 0.083 0.000 0.817 418 L CB 1.482 43.330 42.059 -0.353 0.000 1.272 418 L HN 0.176 nan 8.230 nan 0.000 0.421 419 K N 4.071 124.645 120.400 0.290 0.000 2.513 419 K HA 0.863 5.183 4.320 -0.000 0.000 0.251 419 K C -1.868 174.869 176.600 0.228 0.000 0.939 419 K CA -0.496 55.868 56.287 0.128 0.000 0.793 419 K CB 1.908 34.294 32.500 -0.189 0.000 1.241 419 K HN 0.715 nan 8.250 nan 0.000 0.431 420 A N 1.772 124.723 122.820 0.218 0.000 2.413 420 A HA 0.757 5.077 4.320 -0.000 0.000 0.307 420 A C -0.867 176.819 177.584 0.170 0.000 1.087 420 A CA -0.681 51.478 52.037 0.204 0.000 0.750 420 A CB 1.627 20.733 19.000 0.177 0.000 1.296 420 A HN 0.741 nan 8.150 nan 0.000 0.423 421 T N -1.309 113.326 114.554 0.136 0.000 2.907 421 T HA 0.789 5.139 4.350 -0.000 0.000 0.292 421 T C -0.713 174.045 174.700 0.097 0.000 1.043 421 T CA -0.473 61.696 62.100 0.115 0.000 1.003 421 T CB 1.409 70.347 68.868 0.116 0.000 1.084 421 T HN 0.904 nan 8.240 nan 0.000 0.483 422 H N -0.584 118.488 119.070 0.003 0.000 3.037 422 H HA 0.614 5.170 4.556 -0.000 0.000 0.355 422 H C -1.721 173.593 175.328 -0.024 0.000 1.263 422 H CA -1.127 54.904 56.048 -0.028 0.000 1.129 422 H CB 1.928 31.652 29.762 -0.064 0.000 1.861 422 H HN 1.084 nan 8.280 nan 0.000 0.546 423 A N 3.098 126.087 122.820 0.281 0.000 2.375 423 A HA 0.513 4.833 4.320 -0.000 0.000 0.291 423 A C -1.506 176.030 177.584 -0.081 0.000 1.160 423 A CA -0.486 51.584 52.037 0.055 0.000 0.747 423 A CB 0.825 19.865 19.000 0.068 0.000 1.170 423 A HN 0.313 nan 8.150 nan 0.000 0.458 424 V N 3.011 122.802 119.914 -0.206 0.000 2.357 424 V HA 0.343 4.463 4.120 -0.000 0.000 0.284 424 V C 0.220 176.206 176.094 -0.179 0.000 1.018 424 V CA -0.814 61.306 62.300 -0.301 0.000 0.841 424 V CB 1.349 32.926 31.823 -0.411 0.000 0.991 424 V HN 0.909 nan 8.190 nan 0.000 0.437 425 K N 3.597 123.910 120.400 -0.144 0.000 2.326 425 K HA 0.514 4.834 4.320 -0.000 0.000 0.275 425 K C 1.071 177.593 176.600 -0.130 0.000 1.018 425 K CA 1.117 57.340 56.287 -0.106 0.000 0.962 425 K CB 0.568 33.021 32.500 -0.079 0.000 0.953 425 K HN 1.081 nan 8.250 nan 0.000 0.475 426 G N 1.524 110.258 108.800 -0.109 0.000 2.143 426 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.249 426 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.249 426 G C -0.321 174.479 174.900 -0.167 0.000 0.981 426 G CA 0.247 45.272 45.100 -0.124 0.000 0.665 426 G HN 1.191 nan 8.290 nan 0.000 0.528 427 V N -2.419 117.390 119.914 -0.174 0.000 3.040 427 V HA 0.976 5.096 4.120 -0.000 0.000 0.312 427 V C 0.224 176.221 176.094 -0.162 0.000 1.115 427 V CA 0.065 62.241 62.300 -0.208 0.000 0.998 427 V CB 1.740 33.409 31.823 -0.257 0.000 1.042 427 V HN 1.220 nan 8.190 nan 0.000 0.433 428 T N -0.355 114.091 114.554 -0.179 0.000 2.944 428 T HA 0.608 4.958 4.350 -0.000 0.000 0.284 428 T C 1.309 175.975 174.700 -0.056 0.000 1.010 428 T CA 0.095 62.133 62.100 -0.102 0.000 1.025 428 T CB 1.291 70.068 68.868 -0.151 0.000 1.079 428 T HN 1.434 nan 8.240 nan 0.000 0.516 429 G N -0.789 108.033 108.800 0.037 0.000 2.442 429 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 429 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 429 G C 1.285 176.123 174.900 -0.104 0.000 1.141 429 G CA 1.105 46.252 45.100 0.078 0.000 0.763 429 G HN 1.036 nan 8.290 nan 0.000 0.554 430 H N 0.257 119.014 119.070 -0.522 0.000 2.353 430 H HA -0.028 4.528 4.556 -0.000 0.000 0.300 430 H C 2.583 177.581 175.328 -0.550 0.000 1.090 430 H CA 1.389 56.751 56.048 -1.144 0.000 1.327 430 H CB 0.195 29.414 29.762 -0.904 0.000 1.383 430 H HN 0.461 nan 8.280 nan 0.000 0.508 431 E N -0.138 119.941 120.200 -0.202 0.000 2.051 431 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 431 E C 2.433 179.100 176.600 0.112 0.000 0.991 431 E CA 1.321 57.676 56.400 -0.075 0.000 0.799 431 E CB 0.096 29.714 29.700 -0.137 0.000 0.748 431 E HN 0.257 nan 8.360 nan 0.000 0.449 432 V N 0.915 120.849 119.914 0.034 0.000 2.287 432 V HA -0.330 3.789 4.120 -0.000 0.000 0.248 432 V C 2.455 178.768 176.094 0.364 0.000 1.053 432 V CA 1.647 64.032 62.300 0.141 0.000 1.027 432 V CB -0.477 31.384 31.823 0.063 0.000 0.646 432 V HN 0.487 nan 8.190 nan 0.000 0.447 433 C N 0.020 119.469 119.300 0.248 0.000 2.429 433 C HA -0.160 4.300 4.460 -0.000 0.000 0.277 433 C C 2.593 177.819 174.990 0.393 0.000 1.262 433 C CA 1.406 60.630 59.018 0.342 0.000 1.733 433 C CB -1.716 26.202 27.740 0.297 0.000 2.010 433 C HN 0.659 nan 8.230 nan 0.000 0.483 434 N N -0.656 118.192 118.700 0.245 0.000 2.094 434 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 434 N C 1.484 177.198 175.510 0.340 0.000 1.023 434 N CA 1.597 54.792 53.050 0.241 0.000 0.857 434 N CB -0.265 38.245 38.487 0.037 0.000 1.013 434 N HN 0.577 nan 8.380 nan 0.000 0.426 435 Y N -0.439 120.072 120.300 0.352 0.000 2.314 435 Y HA -0.102 4.448 4.550 0.000 0.000 0.293 435 Y C 1.955 178.264 175.900 0.681 0.000 1.129 435 Y CA 0.753 59.139 58.100 0.477 0.000 1.201 435 Y CB -0.252 38.428 38.460 0.368 0.000 0.999 435 Y HN 0.080 nan 8.280 nan 0.000 0.541 436 F N -1.399 118.914 119.950 0.604 0.000 2.186 436 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 436 F C 1.936 177.976 175.800 0.400 0.000 1.090 436 F CA 1.128 59.282 58.000 0.257 0.000 1.307 436 F CB -0.515 38.495 39.000 0.017 0.000 1.019 436 F HN 0.172 nan 8.300 nan 0.000 0.489 437 W N 1.370 122.793 121.300 0.205 0.000 2.494 437 W HA 0.067 4.727 4.660 -0.000 0.000 0.286 437 W C 0.925 177.472 176.519 0.047 0.000 1.218 437 W CA 0.702 58.086 57.345 0.065 0.000 1.313 437 W CB -0.497 29.050 29.460 0.146 0.000 1.105 437 W HN -0.120 nan 8.180 nan 0.000 0.561 438 N N 1.241 120.053 118.700 0.186 0.000 2.416 438 N HA 0.007 4.747 4.740 -0.000 0.000 0.265 438 N C 1.244 176.685 175.510 -0.115 0.000 1.195 438 N CA 0.313 53.359 53.050 -0.006 0.000 0.943 438 N CB 1.180 39.737 38.487 0.116 0.000 1.115 438 N HN 0.090 nan 8.380 nan 0.000 0.481 439 V N 0.844 120.589 119.914 -0.281 0.000 2.759 439 V HA -0.114 4.006 4.120 -0.000 0.000 0.256 439 V C 1.171 177.273 176.094 0.014 0.000 1.080 439 V CA 1.269 63.472 62.300 -0.162 0.000 1.101 439 V CB -0.316 31.452 31.823 -0.091 0.000 0.698 439 V HN 0.555 nan 8.190 nan 0.000 0.477 440 D N 1.371 121.770 120.400 -0.001 0.000 2.264 440 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 440 D C 1.939 178.278 176.300 0.065 0.000 0.966 440 D CA 1.853 55.873 54.000 0.033 0.000 0.864 440 D CB 0.100 40.913 40.800 0.020 0.000 0.933 440 D HN 0.684 nan 8.370 nan 0.000 0.499 441 V N -1.895 118.078 119.914 0.098 0.000 3.578 441 V HA 0.289 4.409 4.120 -0.000 0.000 0.290 441 V C 1.954 178.054 176.094 0.011 0.000 1.376 441 V CA -0.227 62.177 62.300 0.173 0.000 1.083 441 V CB 0.404 32.478 31.823 0.419 0.000 0.911 441 V HN -0.178 nan 8.190 nan 0.000 0.433 442 R N 2.696 123.111 120.500 -0.140 0.000 2.096 442 R HA -0.152 4.188 4.340 -0.000 0.000 0.240 442 R C 1.731 177.602 176.300 -0.715 0.000 1.139 442 R CA 2.777 58.520 56.100 -0.594 0.000 0.952 442 R CB -1.213 28.708 30.300 -0.632 0.000 0.854 442 R HN 0.710 nan 8.270 nan 0.000 0.436 443 N N -0.103 118.418 118.700 -0.297 0.000 2.512 443 N HA -0.084 4.656 4.740 -0.000 0.000 0.183 443 N C 0.553 175.930 175.510 -0.222 0.000 1.073 443 N CA 0.722 53.637 53.050 -0.225 0.000 0.911 443 N CB 0.050 38.497 38.487 -0.067 0.000 0.964 443 N HN 0.275 nan 8.380 nan 0.000 0.447 444 D N -0.041 120.217 120.400 -0.237 0.000 2.219 444 D HA -0.123 4.517 4.640 -0.000 0.000 0.205 444 D C 1.468 177.613 176.300 -0.257 0.000 0.970 444 D CA 0.834 54.703 54.000 -0.218 0.000 0.851 444 D CB -0.004 40.651 40.800 -0.242 0.000 0.943 444 D HN 0.640 nan 8.370 nan 0.000 0.488 445 W N 0.426 121.548 121.300 -0.296 0.000 2.974 445 W HA 0.261 4.921 4.660 -0.000 0.000 0.250 445 W C 0.309 176.839 176.519 0.019 0.000 1.074 445 W CA -0.443 56.816 57.345 -0.144 0.000 1.410 445 W CB -0.070 29.345 29.460 -0.075 0.000 0.846 445 W HN -0.253 nan 8.180 nan 0.000 0.680 446 E N 2.842 122.727 120.200 -0.526 0.000 2.338 446 E HA 0.177 4.527 4.350 -0.000 0.000 0.272 446 E C 0.754 177.246 176.600 -0.180 0.000 1.029 446 E CA 1.006 57.138 56.400 -0.446 0.000 0.872 446 E CB 1.457 30.571 29.700 -0.977 0.000 1.015 446 E HN 0.116 nan 8.360 nan 0.000 0.417 447 T N -0.790 113.737 114.554 -0.045 0.000 3.058 447 T HA 0.043 4.392 4.350 -0.000 0.000 0.278 447 T C 1.004 175.688 174.700 -0.026 0.000 0.974 447 T CA 0.282 62.369 62.100 -0.023 0.000 0.893 447 T CB -0.168 68.721 68.868 0.036 0.000 1.138 447 T HN 0.428 nan 8.240 nan 0.000 0.529 448 T N 0.947 115.479 114.554 -0.037 0.000 3.105 448 T HA 0.439 4.788 4.350 -0.000 0.000 0.253 448 T C 0.598 175.309 174.700 0.018 0.000 1.047 448 T CA -0.679 61.434 62.100 0.021 0.000 0.944 448 T CB -0.750 68.155 68.868 0.061 0.000 1.016 448 T HN 0.721 nan 8.240 nan 0.000 0.544 449 I N -2.302 118.184 120.570 -0.140 0.000 2.493 449 I HA 0.624 4.794 4.170 -0.000 0.000 0.298 449 I C 0.714 176.744 176.117 -0.144 0.000 0.998 449 I CA -1.017 60.119 61.300 -0.273 0.000 1.137 449 I CB 2.107 39.881 38.000 -0.377 0.000 1.310 449 I HN -0.268 nan 8.210 nan 0.000 0.445 450 E N 2.786 122.905 120.200 -0.135 0.000 2.075 450 E HA 0.075 4.424 4.350 -0.000 0.000 0.190 450 E C -0.151 176.415 176.600 -0.057 0.000 0.969 450 E CA 0.808 57.166 56.400 -0.070 0.000 0.815 450 E CB 0.201 29.873 29.700 -0.047 0.000 0.776 450 E HN 0.733 nan 8.360 nan 0.000 0.457 451 N N -0.956 117.707 118.700 -0.062 0.000 2.405 451 N HA 0.265 5.005 4.740 -0.000 0.000 0.274 451 N C -1.760 173.770 175.510 0.033 0.000 1.170 451 N CA -0.585 52.448 53.050 -0.028 0.000 0.848 451 N CB 1.421 39.900 38.487 -0.014 0.000 1.629 451 N HN -0.055 nan 8.380 nan 0.000 0.481 452 F N 0.233 120.114 119.950 -0.115 0.000 2.668 452 F HA 0.682 5.209 4.527 -0.000 0.000 0.309 452 F C -1.403 174.397 175.800 0.001 0.000 1.117 452 F CA -0.779 57.144 58.000 -0.128 0.000 0.951 452 F CB 1.583 40.438 39.000 -0.241 0.000 1.323 452 F HN 0.515 nan 8.300 nan 0.000 0.451 453 H N 0.070 119.107 119.070 -0.054 0.000 3.046 453 H HA 0.586 5.142 4.556 -0.000 0.000 0.361 453 H C -2.013 173.295 175.328 -0.033 0.000 1.235 453 H CA -1.069 54.869 56.048 -0.182 0.000 1.146 453 H CB 1.245 30.903 29.762 -0.173 0.000 1.859 453 H HN 0.721 nan 8.280 nan 0.000 0.548 454 V N 3.144 123.023 119.914 -0.058 0.000 2.439 454 V HA -0.018 4.102 4.120 -0.000 0.000 0.271 454 V C 1.489 177.514 176.094 -0.115 0.000 1.040 454 V CA -0.186 62.031 62.300 -0.139 0.000 1.002 454 V CB 0.704 32.463 31.823 -0.106 0.000 1.000 454 V HN 0.666 nan 8.190 nan 0.000 0.477 455 V N 3.684 123.439 119.914 -0.265 0.000 2.379 455 V HA 0.009 4.128 4.120 -0.000 0.000 0.245 455 V C 0.869 176.838 176.094 -0.208 0.000 1.044 455 V CA 1.496 63.637 62.300 -0.265 0.000 1.036 455 V CB -0.177 31.354 31.823 -0.488 0.000 0.664 455 V HN 0.974 nan 8.190 nan 0.000 0.453 456 E N -1.333 118.758 120.200 -0.183 0.000 2.354 456 E HA 0.294 4.644 4.350 -0.000 0.000 0.283 456 E C -1.412 175.154 176.600 -0.057 0.000 0.938 456 E CA -0.413 55.944 56.400 -0.071 0.000 0.777 456 E CB 2.053 31.763 29.700 0.017 0.000 1.222 456 E HN 0.160 nan 8.360 nan 0.000 0.423 457 T N 4.650 119.199 114.554 -0.009 0.000 2.733 457 T HA 0.291 4.641 4.350 -0.000 0.000 0.294 457 T C 1.038 175.754 174.700 0.026 0.000 0.956 457 T CA -0.286 61.820 62.100 0.010 0.000 0.987 457 T CB 0.656 69.545 68.868 0.035 0.000 0.920 457 T HN 0.431 nan 8.240 nan 0.000 0.470 458 L N 1.940 123.154 121.223 -0.014 0.000 2.298 458 L HA 0.503 4.843 4.340 -0.000 0.000 0.209 458 L C 1.178 178.042 176.870 -0.010 0.000 1.084 458 L CA 0.216 55.019 54.840 -0.062 0.000 0.816 458 L CB -0.036 41.821 42.059 -0.338 0.000 0.967 458 L HN 0.691 nan 8.230 nan 0.000 0.460 459 A N -1.468 121.367 122.820 0.025 0.000 2.564 459 A HA 0.299 4.619 4.320 -0.000 0.000 0.291 459 A C -0.661 176.998 177.584 0.126 0.000 1.102 459 A CA -0.529 51.569 52.037 0.102 0.000 0.660 459 A CB 0.358 19.456 19.000 0.164 0.000 1.283 459 A HN -0.054 nan 8.150 nan 0.000 0.430 460 D N 0.906 121.376 120.400 0.117 0.000 2.309 460 D HA -0.110 4.530 4.640 -0.000 0.000 0.212 460 D C 0.922 177.268 176.300 0.076 0.000 0.968 460 D CA 1.884 55.958 54.000 0.123 0.000 0.882 460 D CB 0.074 40.928 40.800 0.088 0.000 0.918 460 D HN 0.595 nan 8.370 nan 0.000 0.503 461 N N -0.368 118.334 118.700 0.004 0.000 2.197 461 N HA 0.216 4.956 4.740 -0.000 0.000 0.228 461 N C -0.699 174.789 175.510 -0.037 0.000 1.212 461 N CA -0.328 52.563 53.050 -0.265 0.000 0.883 461 N CB 0.822 39.185 38.487 -0.206 0.000 1.107 461 N HN -0.077 nan 8.380 nan 0.000 0.519 462 A N 1.020 123.981 122.820 0.236 0.000 2.429 462 A HA 0.669 4.989 4.320 -0.000 0.000 0.289 462 A C -0.719 176.954 177.584 0.150 0.000 1.043 462 A CA -0.847 51.312 52.037 0.203 0.000 0.722 462 A CB 0.868 19.854 19.000 -0.023 0.000 1.243 462 A HN 0.362 nan 8.150 nan 0.000 0.415 463 I N -0.876 119.761 120.570 0.113 0.000 3.074 463 I HA 0.764 4.934 4.170 -0.000 0.000 0.310 463 I C -1.261 174.720 176.117 -0.227 0.000 1.153 463 I CA -1.357 59.901 61.300 -0.071 0.000 0.993 463 I CB 2.241 40.159 38.000 -0.137 0.000 1.237 463 I HN 0.450 nan 8.210 nan 0.000 0.443 464 I N 3.731 124.136 120.570 -0.275 0.000 2.406 464 I HA 0.496 4.666 4.170 -0.000 0.000 0.290 464 I C -0.707 175.143 176.117 -0.446 0.000 0.999 464 I CA -0.540 60.532 61.300 -0.379 0.000 1.124 464 I CB 2.057 39.879 38.000 -0.296 0.000 1.289 464 I HN 0.410 nan 8.210 nan 0.000 0.441 465 I N 6.001 126.180 120.570 -0.652 0.000 2.509 465 I HA 0.303 4.473 4.170 -0.000 0.000 0.293 465 I C -1.143 174.652 176.117 -0.536 0.000 1.020 465 I CA -0.864 60.040 61.300 -0.660 0.000 1.088 465 I CB 2.090 39.529 38.000 -0.935 0.000 1.267 465 I HN 0.431 nan 8.210 nan 0.000 0.430 466 Y N 6.560 126.538 120.300 -0.537 0.000 2.360 466 Y HA 0.531 5.080 4.550 -0.000 0.000 0.337 466 Y C -0.626 175.163 175.900 -0.185 0.000 1.039 466 Y CA -0.365 57.522 58.100 -0.356 0.000 1.109 466 Y CB 1.156 39.358 38.460 -0.430 0.000 1.201 466 Y HN 0.586 nan 8.280 nan 0.000 0.458 467 Q N 3.216 122.526 119.800 -0.816 0.000 2.377 467 Q HA 0.586 4.926 4.340 -0.000 0.000 0.279 467 Q C -1.726 173.863 176.000 -0.685 0.000 1.049 467 Q CA -1.025 54.434 55.803 -0.573 0.000 0.825 467 Q CB 2.178 30.746 28.738 -0.284 0.000 1.401 467 Q HN 0.681 nan 8.270 nan 0.000 0.404 468 T N -1.013 113.264 114.554 -0.462 0.000 2.888 468 T HA 0.527 4.877 4.350 -0.000 0.000 0.284 468 T C -0.415 174.097 174.700 -0.314 0.000 1.017 468 T CA -0.618 61.315 62.100 -0.279 0.000 1.022 468 T CB 1.366 70.166 68.868 -0.112 0.000 1.013 468 T HN 0.574 nan 8.240 nan 0.000 0.465 469 H N 0.741 119.757 119.070 -0.090 0.000 2.595 469 H HA 0.404 4.960 4.556 -0.000 0.000 0.346 469 H C 0.197 175.496 175.328 -0.047 0.000 1.181 469 H CA -0.801 55.200 56.048 -0.078 0.000 1.242 469 H CB 1.532 31.242 29.762 -0.088 0.000 1.652 469 H HN 0.588 nan 8.280 nan 0.000 0.548 470 K N 1.651 122.099 120.400 0.081 0.000 2.489 470 K HA -0.020 4.299 4.320 -0.000 0.000 0.278 470 K C 0.749 177.384 176.600 0.059 0.000 1.000 470 K CA 0.083 56.399 56.287 0.048 0.000 1.012 470 K CB 0.899 33.419 32.500 0.035 0.000 0.903 470 K HN 0.233 nan 8.250 nan 0.000 0.485 471 R N 2.623 123.155 120.500 0.053 0.000 2.438 471 R HA 0.140 4.480 4.340 -0.000 0.000 0.287 471 R C -1.128 175.215 176.300 0.072 0.000 1.077 471 R CA -0.207 55.929 56.100 0.060 0.000 1.034 471 R CB 0.747 31.088 30.300 0.069 0.000 0.993 471 R HN 0.316 nan 8.270 nan 0.000 0.459 472 V N 6.298 126.251 119.914 0.065 0.000 2.350 472 V HA 0.139 4.259 4.120 -0.000 0.000 0.285 472 V C -0.115 176.053 176.094 0.124 0.000 1.014 472 V CA -0.985 61.368 62.300 0.088 0.000 0.831 472 V CB 1.032 32.875 31.823 0.035 0.000 1.000 472 V HN 0.798 nan 8.190 nan 0.000 0.433 473 W N 9.158 130.458 121.300 0.001 0.000 2.193 473 W HA 0.285 4.945 4.660 -0.000 0.000 0.338 473 W C -1.236 175.287 176.519 0.006 0.000 1.310 473 W CA -0.930 56.421 57.345 0.011 0.000 1.243 473 W CB 1.001 30.470 29.460 0.014 0.000 1.165 473 W HN 0.441 nan 8.180 nan 0.000 0.566 474 P HA 0.192 nan 4.420 nan 0.000 0.266 474 P C -0.397 176.644 177.300 -0.431 0.000 1.381 474 P CA 0.039 62.414 63.100 -1.207 0.000 0.940 474 P CB 0.087 30.884 31.700 -1.505 0.000 1.435 475 A N 0.293 122.973 122.820 -0.233 0.000 2.304 475 A HA 0.485 4.805 4.320 -0.000 0.000 0.271 475 A C 0.564 178.123 177.584 -0.042 0.000 1.091 475 A CA -0.190 51.780 52.037 -0.111 0.000 0.812 475 A CB 0.100 19.025 19.000 -0.125 0.000 1.056 475 A HN 0.119 nan 8.150 nan 0.000 0.489 476 S N 0.385 116.082 115.700 -0.005 0.000 2.573 476 S HA 0.103 4.573 4.470 -0.000 0.000 0.277 476 S C 0.445 175.058 174.600 0.022 0.000 1.346 476 S CA -0.207 58.005 58.200 0.020 0.000 1.034 476 S CB 0.327 63.548 63.200 0.035 0.000 0.879 476 S HN 0.737 nan 8.310 nan 0.000 0.528 477 Q N 0.939 120.763 119.800 0.038 0.000 2.361 477 Q HA 0.114 4.454 4.340 -0.000 0.000 0.276 477 Q C -0.570 175.458 176.000 0.046 0.000 1.022 477 Q CA 0.049 55.879 55.803 0.045 0.000 0.898 477 Q CB 0.415 29.185 28.738 0.054 0.000 1.246 477 Q HN 0.317 nan 8.270 nan 0.000 0.410 478 R N 2.256 122.784 120.500 0.047 0.000 2.428 478 R HA 0.294 4.634 4.340 -0.000 0.000 0.294 478 R C -1.014 175.336 176.300 0.083 0.000 1.000 478 R CA -0.345 55.785 56.100 0.048 0.000 0.960 478 R CB 1.008 31.307 30.300 -0.002 0.000 1.076 478 R HN 0.724 nan 8.270 nan 0.000 0.475 479 D N 0.191 120.634 120.400 0.073 0.000 2.450 479 D HA 0.621 5.261 4.640 -0.000 0.000 0.238 479 D C -1.035 175.292 176.300 0.046 0.000 1.020 479 D CA -0.804 53.207 54.000 0.018 0.000 1.010 479 D CB 1.341 42.145 40.800 0.006 0.000 1.342 479 D HN 0.131 nan 8.370 nan 0.000 0.530 480 V N -0.510 119.387 119.914 -0.028 0.000 3.012 480 V HA 0.531 4.651 4.120 -0.000 0.000 0.307 480 V C -1.380 174.787 176.094 0.121 0.000 1.166 480 V CA -0.898 61.456 62.300 0.089 0.000 0.974 480 V CB 1.849 33.747 31.823 0.125 0.000 1.040 480 V HN 0.647 nan 8.190 nan 0.000 0.428 481 L N 5.322 126.670 121.223 0.209 0.000 2.406 481 L HA 0.796 5.136 4.340 -0.000 0.000 0.270 481 L C -1.188 175.771 176.870 0.149 0.000 0.982 481 L CA -0.154 54.788 54.840 0.169 0.000 0.843 481 L CB 1.276 43.458 42.059 0.206 0.000 1.225 481 L HN 0.737 nan 8.230 nan 0.000 0.412 482 Y N 2.865 123.095 120.300 -0.117 0.000 2.553 482 Y HA 0.659 5.209 4.550 -0.000 0.000 0.347 482 Y C -1.486 174.213 175.900 -0.336 0.000 1.019 482 Y CA -1.550 56.427 58.100 -0.204 0.000 1.032 482 Y CB 1.303 39.666 38.460 -0.162 0.000 1.284 482 Y HN 0.553 nan 8.280 nan 0.000 0.466 483 L N 2.927 123.875 121.223 -0.458 0.000 2.305 483 L HA 0.536 4.876 4.340 -0.000 0.000 0.281 483 L C -0.236 176.411 176.870 -0.372 0.000 1.085 483 L CA -0.239 54.232 54.840 -0.616 0.000 0.813 483 L CB 1.178 42.619 42.059 -1.030 0.000 1.157 483 L HN 0.840 nan 8.230 nan 0.000 0.436 484 S N 4.434 120.048 115.700 -0.143 0.000 2.596 484 S HA 0.560 5.030 4.470 -0.000 0.000 0.318 484 S C -1.087 173.744 174.600 0.385 0.000 1.097 484 S CA -0.541 57.750 58.200 0.151 0.000 1.080 484 S CB 1.430 64.676 63.200 0.077 0.000 0.991 484 S HN 0.504 nan 8.310 nan 0.000 0.471 485 V N 6.760 126.888 119.914 0.356 0.000 2.735 485 V HA 0.705 4.825 4.120 -0.000 0.000 0.310 485 V C -0.831 175.342 176.094 0.132 0.000 1.061 485 V CA -0.947 61.509 62.300 0.259 0.000 0.913 485 V CB 1.845 33.808 31.823 0.233 0.000 1.005 485 V HN 0.914 nan 8.190 nan 0.000 0.428 486 I N 6.702 127.153 120.570 -0.197 0.000 2.406 486 I HA 0.661 4.831 4.170 -0.000 0.000 0.290 486 I C -0.550 175.549 176.117 -0.030 0.000 0.999 486 I CA -0.524 60.691 61.300 -0.142 0.000 1.124 486 I CB 0.903 38.638 38.000 -0.442 0.000 1.289 486 I HN 0.668 nan 8.210 nan 0.000 0.441 487 R N 6.069 126.605 120.500 0.060 0.000 2.621 487 R HA 0.383 4.723 4.340 -0.000 0.000 0.284 487 R C -1.262 174.848 176.300 -0.318 0.000 0.998 487 R CA -1.037 55.017 56.100 -0.077 0.000 0.895 487 R CB 2.597 32.877 30.300 -0.033 0.000 1.195 487 R HN 0.515 nan 8.270 nan 0.000 0.450 488 K N 3.637 123.608 120.400 -0.715 0.000 2.227 488 K HA 0.301 4.621 4.320 -0.000 0.000 0.280 488 K C -0.474 175.776 176.600 -0.585 0.000 1.041 488 K CA -0.445 55.119 56.287 -1.205 0.000 0.905 488 K CB 0.702 32.304 32.500 -1.496 0.000 1.068 488 K HN 0.396 nan 8.250 nan 0.000 0.470 489 I N 6.994 127.278 120.570 -0.476 0.000 2.371 489 I HA 0.263 4.433 4.170 -0.000 0.000 0.282 489 I C -2.243 173.740 176.117 -0.224 0.000 1.031 489 I CA -2.852 58.294 61.300 -0.257 0.000 1.180 489 I CB 0.593 38.500 38.000 -0.154 0.000 1.336 489 I HN 0.462 nan 8.210 nan 0.000 0.467 490 P HA 0.085 nan 4.420 nan 0.000 0.267 490 P C 0.177 177.423 177.300 -0.090 0.000 1.200 490 P CA 0.071 63.091 63.100 -0.133 0.000 0.772 490 P CB 0.817 32.454 31.700 -0.104 0.000 0.855 491 A N 2.455 125.236 122.820 -0.064 0.000 2.346 491 A HA 0.114 4.434 4.320 -0.000 0.000 0.255 491 A C 1.562 179.122 177.584 -0.040 0.000 1.113 491 A CA -0.134 51.877 52.037 -0.043 0.000 0.798 491 A CB -0.623 18.361 19.000 -0.027 0.000 1.073 491 A HN 0.615 nan 8.150 nan 0.000 0.502 492 L N -0.527 120.677 121.223 -0.032 0.000 2.042 492 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 492 L C 1.590 178.444 176.870 -0.027 0.000 1.076 492 L CA 1.982 56.804 54.840 -0.029 0.000 0.749 492 L CB -0.530 41.514 42.059 -0.025 0.000 0.893 492 L HN 0.987 nan 8.230 nan 0.000 0.432 493 T N -5.655 108.885 114.554 -0.024 0.000 2.865 493 T HA 0.229 4.579 4.350 -0.000 0.000 0.294 493 T C 0.328 175.016 174.700 -0.020 0.000 1.119 493 T CA -0.800 61.288 62.100 -0.021 0.000 1.007 493 T CB 1.548 70.406 68.868 -0.018 0.000 1.225 493 T HN 0.024 nan 8.240 nan 0.000 0.515 494 E N 0.176 120.365 120.200 -0.018 0.000 2.516 494 E HA -0.028 4.322 4.350 -0.000 0.000 0.199 494 E C 1.442 178.031 176.600 -0.018 0.000 1.069 494 E CA -0.099 56.292 56.400 -0.016 0.000 0.876 494 E CB -0.071 29.621 29.700 -0.014 0.000 0.843 494 E HN 0.436 nan 8.360 nan 0.000 0.530 495 N N 1.041 119.730 118.700 -0.018 0.000 2.205 495 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 495 N C -0.051 175.449 175.510 -0.016 0.000 1.015 495 N CA 1.018 54.057 53.050 -0.018 0.000 0.862 495 N CB 0.231 38.708 38.487 -0.016 0.000 0.986 495 N HN 0.133 nan 8.380 nan 0.000 0.429 496 D N -0.355 120.037 120.400 -0.012 0.000 2.350 496 D HA 0.327 4.966 4.640 -0.000 0.000 0.238 496 D C -2.382 173.921 176.300 0.005 0.000 0.989 496 D CA -1.374 52.623 54.000 -0.005 0.000 0.921 496 D CB 1.762 42.558 40.800 -0.006 0.000 1.297 496 D HN 0.061 nan 8.370 nan 0.000 0.490 497 P HA 0.068 nan 4.420 nan 0.000 0.276 497 P C 0.085 177.407 177.300 0.038 0.000 1.230 497 P CA -0.330 62.803 63.100 0.054 0.000 0.776 497 P CB 0.909 32.660 31.700 0.085 0.000 0.888 498 E N 2.174 122.395 120.200 0.034 0.000 2.408 498 E HA 0.123 4.472 4.350 -0.000 0.000 0.259 498 E C -0.568 176.029 176.600 -0.005 0.000 1.110 498 E CA -0.005 56.367 56.400 -0.046 0.000 0.929 498 E CB -0.199 29.407 29.700 -0.157 0.000 0.971 498 E HN 0.269 nan 8.360 nan 0.000 0.438 499 T N 1.512 116.015 114.554 -0.084 0.000 2.859 499 T HA 0.347 4.697 4.350 -0.000 0.000 0.281 499 T C -0.904 173.722 174.700 -0.123 0.000 1.005 499 T CA -0.445 61.651 62.100 -0.006 0.000 1.025 499 T CB 0.394 69.259 68.868 -0.005 0.000 0.977 499 T HN 0.383 nan 8.240 nan 0.000 0.458 500 W N 2.336 123.647 121.300 0.019 0.000 2.606 500 W HA 0.759 5.419 4.660 -0.000 0.000 0.332 500 W C -0.272 176.272 176.519 0.042 0.000 1.052 500 W CA -0.716 56.639 57.345 0.017 0.000 1.223 500 W CB 1.054 30.535 29.460 0.034 0.000 1.383 500 W HN 0.464 nan 8.180 nan 0.000 0.524 501 I N 2.552 123.280 120.570 0.263 0.000 2.686 501 I HA 0.596 4.766 4.170 -0.000 0.000 0.295 501 I C -1.548 174.721 176.117 0.252 0.000 1.114 501 I CA -0.998 60.422 61.300 0.201 0.000 1.038 501 I CB 1.587 39.652 38.000 0.109 0.000 1.238 501 I HN 0.065 nan 8.210 nan 0.000 0.420 502 V N 6.475 126.560 119.914 0.284 0.000 2.448 502 V HA 0.418 4.538 4.120 -0.000 0.000 0.295 502 V C -0.671 175.611 176.094 0.313 0.000 1.025 502 V CA -0.443 62.082 62.300 0.374 0.000 0.859 502 V CB 1.328 33.529 31.823 0.630 0.000 0.988 502 V HN 0.789 nan 8.190 nan 0.000 0.431 503 C N 4.382 123.866 119.300 0.306 0.000 2.345 503 C HA 0.508 4.967 4.460 -0.000 0.000 0.323 503 C C 0.284 175.483 174.990 0.348 0.000 1.276 503 C CA -0.983 58.218 59.018 0.305 0.000 1.543 503 C CB 0.419 28.401 27.740 0.404 0.000 2.211 503 C HN 0.912 nan 8.230 nan 0.000 0.493 504 N N 2.253 121.126 118.700 0.288 0.000 2.443 504 N HA 0.710 5.450 4.740 -0.000 0.000 0.269 504 N C -1.111 174.524 175.510 0.207 0.000 0.985 504 N CA -0.359 52.799 53.050 0.181 0.000 0.921 504 N CB 1.120 39.587 38.487 -0.034 0.000 1.195 504 N HN 0.686 nan 8.380 nan 0.000 0.492 505 F N -0.886 119.166 119.950 0.170 0.000 2.591 505 F HA 0.580 5.107 4.527 -0.000 0.000 0.309 505 F C -0.252 175.632 175.800 0.140 0.000 1.098 505 F CA -1.170 56.906 58.000 0.126 0.000 0.937 505 F CB 0.848 39.927 39.000 0.131 0.000 1.250 505 F HN 0.091 nan 8.300 nan 0.000 0.447 506 S N 1.834 117.711 115.700 0.295 0.000 2.549 506 S HA 0.549 5.018 4.470 -0.000 0.000 0.286 506 S C -0.083 174.661 174.600 0.239 0.000 1.314 506 S CA -0.189 58.139 58.200 0.213 0.000 1.062 506 S CB 0.922 64.230 63.200 0.180 0.000 0.865 506 S HN 0.972 nan 8.310 nan 0.000 0.498 507 V N 0.053 120.049 119.914 0.137 0.000 3.160 507 V HA 0.658 4.778 4.120 -0.000 0.000 0.310 507 V C -1.158 175.046 176.094 0.183 0.000 1.181 507 V CA -1.246 61.156 62.300 0.170 0.000 1.047 507 V CB 2.000 33.810 31.823 -0.022 0.000 1.068 507 V HN 0.602 nan 8.190 nan 0.000 0.441 508 D N 1.584 122.131 120.400 0.245 0.000 2.225 508 D HA 0.529 5.168 4.640 -0.000 0.000 0.249 508 D C -0.876 175.582 176.300 0.264 0.000 1.052 508 D CA 0.261 54.390 54.000 0.214 0.000 0.909 508 D CB 1.061 41.964 40.800 0.171 0.000 1.186 508 D HN 0.831 nan 8.370 nan 0.000 0.431 509 H N 1.324 120.459 119.070 0.109 0.000 3.026 509 H HA 0.076 4.632 4.556 -0.000 0.000 0.352 509 H C -0.238 175.119 175.328 0.050 0.000 1.090 509 H CA -0.373 55.730 56.048 0.091 0.000 1.268 509 H CB 1.639 31.436 29.762 0.060 0.000 1.816 509 H HN 0.277 nan 8.280 nan 0.000 0.518 510 D N 2.062 122.452 120.400 -0.016 0.000 2.310 510 D HA -0.073 4.567 4.640 -0.000 0.000 0.212 510 D C 1.056 177.447 176.300 0.152 0.000 0.965 510 D CA 0.859 54.890 54.000 0.052 0.000 0.879 510 D CB 0.448 41.229 40.800 -0.032 0.000 0.921 510 D HN 0.328 nan 8.370 nan 0.000 0.510 511 S N -0.160 115.776 115.700 0.393 0.000 2.603 511 S HA 0.165 4.635 4.470 -0.000 0.000 0.220 511 S C 1.059 175.681 174.600 0.037 0.000 0.967 511 S CA -0.010 58.308 58.200 0.196 0.000 0.920 511 S CB 0.563 63.871 63.200 0.180 0.000 0.773 511 S HN 0.263 nan 8.310 nan 0.000 0.529 512 A N 2.696 125.542 122.820 0.044 0.000 3.317 512 A HA 0.476 4.796 4.320 -0.000 0.000 0.307 512 A C -2.832 174.730 177.584 -0.037 0.000 1.003 512 A CA -1.335 50.628 52.037 -0.123 0.000 0.882 512 A CB 0.344 19.228 19.000 -0.194 0.000 1.136 512 A HN 0.119 nan 8.150 nan 0.000 0.488 513 P HA 0.203 nan 4.420 nan 0.000 0.272 513 P C 0.080 177.395 177.300 0.026 0.000 1.223 513 P CA -0.037 63.072 63.100 0.015 0.000 0.784 513 P CB 0.754 32.459 31.700 0.007 0.000 0.923 514 L N 2.267 123.522 121.223 0.053 0.000 2.559 514 L HA -0.042 4.298 4.340 -0.000 0.000 0.282 514 L C 1.241 178.141 176.870 0.050 0.000 1.232 514 L CA 0.563 55.443 54.840 0.066 0.000 0.885 514 L CB -0.588 41.510 42.059 0.064 0.000 1.131 514 L HN 0.607 nan 8.230 nan 0.000 0.498 515 N N 0.574 119.311 118.700 0.063 0.000 2.577 515 N HA 0.292 5.032 4.740 -0.000 0.000 0.285 515 N C -0.036 175.506 175.510 0.054 0.000 1.309 515 N CA -0.941 52.139 53.050 0.050 0.000 0.798 515 N CB 0.505 39.022 38.487 0.050 0.000 1.463 515 N HN 0.440 nan 8.380 nan 0.000 0.518 516 N N -0.750 117.977 118.700 0.044 0.000 2.336 516 N HA -0.007 4.733 4.740 -0.000 0.000 0.189 516 N C 0.498 176.035 175.510 0.046 0.000 1.113 516 N CA 0.201 53.276 53.050 0.042 0.000 0.858 516 N CB -0.159 38.347 38.487 0.031 0.000 0.970 516 N HN 0.732 nan 8.380 nan 0.000 0.471 517 R N -1.217 119.316 120.500 0.054 0.000 2.237 517 R HA 0.367 4.707 4.340 -0.000 0.000 0.195 517 R C -0.141 176.199 176.300 0.066 0.000 0.956 517 R CA 0.027 56.161 56.100 0.057 0.000 1.029 517 R CB -0.069 30.265 30.300 0.057 0.000 0.972 517 R HN 0.040 nan 8.270 nan 0.000 0.493 518 C N 0.829 120.177 119.300 0.080 0.000 2.802 518 C HA 0.546 5.006 4.460 -0.000 0.000 0.307 518 C C -0.068 174.970 174.990 0.079 0.000 1.222 518 C CA -0.842 58.226 59.018 0.083 0.000 1.580 518 C CB 2.497 30.303 27.740 0.111 0.000 2.119 518 C HN 0.097 nan 8.230 nan 0.000 0.479 519 V N 2.671 122.624 119.914 0.066 0.000 2.465 519 V HA 0.382 4.501 4.120 -0.000 0.000 0.279 519 V C 0.265 176.399 176.094 0.067 0.000 1.045 519 V CA -0.231 62.106 62.300 0.061 0.000 0.938 519 V CB 1.152 33.003 31.823 0.047 0.000 0.986 519 V HN 0.763 nan 8.190 nan 0.000 0.467 520 R N 4.759 125.305 120.500 0.077 0.000 2.248 520 R HA 0.531 4.871 4.340 -0.000 0.000 0.337 520 R C 0.142 176.481 176.300 0.065 0.000 1.085 520 R CA 0.169 56.323 56.100 0.090 0.000 0.934 520 R CB 0.168 30.533 30.300 0.108 0.000 1.034 520 R HN 0.850 nan 8.270 nan 0.000 0.465 521 A N 4.357 127.206 122.820 0.049 0.000 2.366 521 A HA 0.372 4.692 4.320 -0.000 0.000 0.249 521 A C -0.506 177.105 177.584 0.045 0.000 1.084 521 A CA -0.218 51.833 52.037 0.023 0.000 0.794 521 A CB 0.393 19.380 19.000 -0.021 0.000 1.034 521 A HN 0.620 nan 8.150 nan 0.000 0.491 522 K N 1.372 121.794 120.400 0.038 0.000 2.376 522 K HA 0.533 4.853 4.320 -0.000 0.000 0.257 522 K C -0.777 175.851 176.600 0.046 0.000 0.939 522 K CA -0.079 56.244 56.287 0.060 0.000 0.809 522 K CB 1.529 34.069 32.500 0.066 0.000 1.121 522 K HN 0.742 nan 8.250 nan 0.000 0.425 523 I N -0.584 120.021 120.570 0.058 0.000 2.785 523 I HA 0.581 4.751 4.170 -0.000 0.000 0.302 523 I C -0.818 175.363 176.117 0.106 0.000 1.069 523 I CA -0.779 60.544 61.300 0.039 0.000 1.045 523 I CB 2.409 40.382 38.000 -0.047 0.000 1.236 523 I HN 0.261 nan 8.210 nan 0.000 0.429 524 N N 4.106 122.868 118.700 0.103 0.000 2.558 524 N HA 0.524 5.264 4.740 -0.000 0.000 0.285 524 N C -1.997 173.596 175.510 0.138 0.000 1.112 524 N CA -0.269 52.890 53.050 0.182 0.000 0.857 524 N CB 1.956 40.539 38.487 0.160 0.000 1.376 524 N HN 0.589 nan 8.380 nan 0.000 0.526 525 V N 1.373 121.353 119.914 0.111 0.000 2.735 525 V HA 0.979 5.099 4.120 -0.000 0.000 0.310 525 V C -0.374 175.676 176.094 -0.074 0.000 1.061 525 V CA -0.741 61.537 62.300 -0.035 0.000 0.913 525 V CB 1.515 33.329 31.823 -0.015 0.000 1.005 525 V HN 0.801 nan 8.190 nan 0.000 0.428 526 A N 4.497 127.137 122.820 -0.301 0.000 2.515 526 A HA 0.949 5.269 4.320 -0.000 0.000 0.298 526 A C -1.147 176.312 177.584 -0.208 0.000 1.059 526 A CA -0.651 51.203 52.037 -0.305 0.000 0.698 526 A CB 1.919 20.399 19.000 -0.867 0.000 1.289 526 A HN 0.942 nan 8.150 nan 0.000 0.404 527 M N 2.590 122.169 119.600 -0.035 0.000 2.134 527 M HA 0.689 5.169 4.480 -0.000 0.000 0.310 527 M C -1.973 174.351 176.300 0.040 0.000 0.966 527 M CA -0.123 55.162 55.300 -0.026 0.000 0.922 527 M CB 0.562 33.008 32.600 -0.257 0.000 1.537 527 M HN 0.493 nan 8.290 nan 0.000 0.424 528 I N 4.662 125.255 120.570 0.039 0.000 2.389 528 I HA 0.488 4.658 4.170 -0.000 0.000 0.288 528 I C -1.140 175.032 176.117 0.091 0.000 0.999 528 I CA -0.586 60.755 61.300 0.069 0.000 1.129 528 I CB 1.572 39.595 38.000 0.038 0.000 1.288 528 I HN 0.667 nan 8.210 nan 0.000 0.444 529 C N 5.102 124.485 119.300 0.139 0.000 2.396 529 C HA 0.486 4.946 4.460 -0.000 0.000 0.321 529 C C -0.185 174.899 174.990 0.156 0.000 1.233 529 C CA -0.661 58.441 59.018 0.140 0.000 1.440 529 C CB 1.329 29.170 27.740 0.169 0.000 2.110 529 C HN 0.686 nan 8.230 nan 0.000 0.473 530 Q N 1.086 120.951 119.800 0.110 0.000 2.306 530 Q HA 0.626 4.966 4.340 -0.000 0.000 0.265 530 Q C -0.703 175.359 176.000 0.102 0.000 1.022 530 Q CA -0.270 55.596 55.803 0.106 0.000 0.853 530 Q CB 2.250 31.028 28.738 0.067 0.000 1.327 530 Q HN 0.685 nan 8.270 nan 0.000 0.449 531 T N 2.393 117.020 114.554 0.122 0.000 2.792 531 T HA 0.534 4.883 4.350 -0.000 0.000 0.280 531 T C -0.656 174.105 174.700 0.102 0.000 0.990 531 T CA -0.566 61.607 62.100 0.122 0.000 0.960 531 T CB 0.459 69.440 68.868 0.188 0.000 0.939 531 T HN 0.303 nan 8.240 nan 0.000 0.439 532 L N 3.587 124.857 121.223 0.078 0.000 2.325 532 L HA 0.705 5.045 4.340 -0.000 0.000 0.281 532 L C -0.278 176.633 176.870 0.069 0.000 1.004 532 L CA -0.912 53.964 54.840 0.061 0.000 0.823 532 L CB 1.604 43.686 42.059 0.039 0.000 1.236 532 L HN 0.366 nan 8.230 nan 0.000 0.415 538 G N 4.017 112.815 108.800 -0.004 0.000 2.672 538 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.324 538 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.324 538 G C 0.636 175.533 174.900 -0.004 0.000 1.286 538 G CA 0.645 45.742 45.100 -0.004 0.000 1.004 538 G HN 0.584 nan 8.290 nan 0.000 0.548 539 N N 1.911 120.609 118.700 -0.002 0.000 2.322 539 N HA 0.128 4.868 4.740 -0.000 0.000 0.194 539 N C 1.032 176.542 175.510 0.001 0.000 1.126 539 N CA 0.494 53.544 53.050 -0.002 0.000 0.845 539 N CB 0.315 38.802 38.487 -0.000 0.000 0.976 539 N HN 0.654 nan 8.380 nan 0.000 0.475 540 Q N 0.491 120.292 119.800 0.002 0.000 2.382 540 Q HA 0.118 4.457 4.340 -0.000 0.000 0.229 540 Q C 0.237 176.243 176.000 0.010 0.000 1.006 540 Q CA -0.277 55.529 55.803 0.006 0.000 0.916 540 Q CB 0.951 29.693 28.738 0.006 0.000 1.235 540 Q HN 0.248 nan 8.270 nan 0.000 0.512 541 E N 0.875 121.085 120.200 0.017 0.000 2.343 541 E HA 0.224 4.574 4.350 -0.000 0.000 0.269 541 E C -1.016 175.608 176.600 0.040 0.000 1.047 541 E CA -0.386 56.032 56.400 0.029 0.000 0.874 541 E CB 0.623 30.342 29.700 0.032 0.000 1.033 541 E HN 0.404 nan 8.360 nan 0.000 0.409 542 I N 3.497 124.106 120.570 0.066 0.000 2.556 542 I HA 0.067 4.237 4.170 -0.000 0.000 0.284 542 I C 0.236 176.409 176.117 0.093 0.000 1.114 542 I CA -0.044 61.313 61.300 0.094 0.000 1.418 542 I CB 0.782 38.883 38.000 0.169 0.000 1.394 542 I HN 0.625 nan 8.210 nan 0.000 0.552 543 S N 6.073 121.810 115.700 0.061 0.000 2.593 543 S HA 0.418 4.888 4.470 -0.000 0.000 0.297 543 S C 0.922 175.535 174.600 0.021 0.000 1.112 543 S CA -0.880 57.339 58.200 0.031 0.000 1.043 543 S CB 1.893 65.101 63.200 0.013 0.000 1.054 543 S HN 0.614 nan 8.310 nan 0.000 0.516 544 R N 0.633 121.124 120.500 -0.014 0.000 2.170 544 R HA -0.150 4.190 4.340 -0.000 0.000 0.242 544 R C 1.210 177.489 176.300 -0.035 0.000 1.145 544 R CA 1.832 57.905 56.100 -0.044 0.000 0.984 544 R CB -0.531 29.721 30.300 -0.080 0.000 0.869 544 R HN 0.834 nan 8.270 nan 0.000 0.455 545 D N 0.256 120.641 120.400 -0.024 0.000 2.309 545 D HA -0.099 4.541 4.640 -0.000 0.000 0.212 545 D C 0.711 177.004 176.300 -0.010 0.000 0.968 545 D CA 0.826 54.813 54.000 -0.022 0.000 0.882 545 D CB 0.028 40.817 40.800 -0.019 0.000 0.918 545 D HN 0.121 nan 8.370 nan 0.000 0.503 546 N N 0.085 118.788 118.700 0.005 0.000 2.234 546 N HA 0.149 4.888 4.740 -0.000 0.000 0.227 546 N C -0.073 175.455 175.510 0.031 0.000 1.151 546 N CA -0.079 52.981 53.050 0.017 0.000 0.865 546 N CB 0.870 39.371 38.487 0.024 0.000 1.066 546 N HN 0.435 nan 8.380 nan 0.000 0.515 547 I N -1.945 118.638 120.570 0.021 0.000 2.493 547 I HA 0.609 4.778 4.170 -0.000 0.000 0.298 547 I C -1.013 175.101 176.117 -0.004 0.000 0.998 547 I CA -1.101 60.218 61.300 0.031 0.000 1.137 547 I CB 1.880 39.906 38.000 0.044 0.000 1.310 547 I HN -0.313 nan 8.210 nan 0.000 0.445 548 L N 6.624 127.850 121.223 0.006 0.000 2.410 548 L HA 0.579 4.919 4.340 -0.000 0.000 0.270 548 L C -1.274 175.591 176.870 -0.008 0.000 0.983 548 L CA -0.227 54.604 54.840 -0.014 0.000 0.822 548 L CB 1.709 43.767 42.059 -0.003 0.000 1.285 548 L HN 0.958 nan 8.230 nan 0.000 0.409 549 C N 5.261 124.538 119.300 -0.039 0.000 2.281 549 C HA 0.540 5.000 4.460 -0.000 0.000 0.323 549 C C -0.220 174.758 174.990 -0.020 0.000 1.270 549 C CA -0.741 58.263 59.018 -0.023 0.000 1.559 549 C CB -0.069 27.637 27.740 -0.057 0.000 2.239 549 C HN 0.823 nan 8.230 nan 0.000 0.488 550 K N 6.257 126.668 120.400 0.017 0.000 2.248 550 K HA 0.549 4.869 4.320 -0.000 0.000 0.281 550 K C -0.738 175.887 176.600 0.041 0.000 1.054 550 K CA 0.005 56.310 56.287 0.029 0.000 0.903 550 K CB 1.113 33.634 32.500 0.035 0.000 1.077 550 K HN 0.674 nan 8.250 nan 0.000 0.474 551 I N 2.028 122.627 120.570 0.048 0.000 2.441 551 I HA 0.204 4.374 4.170 -0.000 0.000 0.295 551 I C -0.147 176.017 176.117 0.078 0.000 0.994 551 I CA -0.584 60.751 61.300 0.059 0.000 1.144 551 I CB 2.205 40.232 38.000 0.044 0.000 1.314 551 I HN 0.439 nan 8.210 nan 0.000 0.445 552 T N 5.223 119.820 114.554 0.072 0.000 2.792 552 T HA 0.362 4.712 4.350 -0.000 0.000 0.280 552 T C -1.240 173.521 174.700 0.101 0.000 0.990 552 T CA -0.400 61.744 62.100 0.073 0.000 0.960 552 T CB 0.819 69.703 68.868 0.027 0.000 0.939 552 T HN 0.343 nan 8.240 nan 0.000 0.439 553 Y N 4.441 124.735 120.300 -0.009 0.000 2.350 553 Y HA 0.613 5.163 4.550 -0.000 0.000 0.338 553 Y C -0.750 175.157 175.900 0.012 0.000 0.961 553 Y CA -1.018 57.074 58.100 -0.014 0.000 1.100 553 Y CB 0.994 39.466 38.460 0.020 0.000 1.179 553 Y HN 0.507 nan 8.280 nan 0.000 0.454 554 V N 2.587 122.191 119.914 -0.518 0.000 2.680 554 V HA 1.021 5.141 4.120 -0.000 0.000 0.309 554 V C -0.841 174.923 176.094 -0.549 0.000 1.052 554 V CA -0.701 61.382 62.300 -0.362 0.000 0.908 554 V CB 1.219 32.992 31.823 -0.082 0.000 1.001 554 V HN 1.117 nan 8.190 nan 0.000 0.431 555 A N 3.433 126.062 122.820 -0.318 0.000 2.385 555 A HA 0.718 5.037 4.320 -0.000 0.000 0.290 555 A C -0.657 176.902 177.584 -0.043 0.000 1.094 555 A CA -0.626 51.297 52.037 -0.189 0.000 0.729 555 A CB 0.931 19.870 19.000 -0.101 0.000 1.194 555 A HN 0.863 nan 8.150 nan 0.000 0.442 556 N N 2.077 120.782 118.700 0.008 0.000 2.564 556 N HA 0.417 5.157 4.740 -0.000 0.000 0.248 556 N C -1.357 174.171 175.510 0.029 0.000 0.986 556 N CA -0.159 52.906 53.050 0.025 0.000 0.921 556 N CB 2.120 40.628 38.487 0.034 0.000 1.136 556 N HN 0.335 nan 8.380 nan 0.000 0.509 557 V N 2.625 122.557 119.914 0.030 0.000 2.409 557 V HA 0.255 4.375 4.120 -0.000 0.000 0.291 557 V C 0.141 176.238 176.094 0.005 0.000 1.020 557 V CA -0.912 61.401 62.300 0.022 0.000 0.848 557 V CB 1.725 33.572 31.823 0.040 0.000 0.990 557 V HN 0.551 nan 8.190 nan 0.000 0.430 558 N N 6.762 125.464 118.700 0.003 0.000 2.439 558 N HA 0.342 5.082 4.740 -0.000 0.000 0.249 558 N C -1.953 173.551 175.510 -0.010 0.000 1.003 558 N CA -1.950 51.099 53.050 -0.002 0.000 0.942 558 N CB 2.418 40.911 38.487 0.011 0.000 1.115 558 N HN 0.245 nan 8.380 nan 0.000 0.505 559 P HA 0.067 nan 4.420 nan 0.000 0.228 559 P C 0.565 177.855 177.300 -0.016 0.000 1.151 559 P CA 0.922 63.996 63.100 -0.043 0.000 0.770 559 P CB 0.129 31.782 31.700 -0.078 0.000 0.786 560 G N -2.371 106.432 108.800 0.005 0.000 2.176 560 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.253 560 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.253 560 G C 0.443 175.368 174.900 0.041 0.000 0.979 560 G CA -0.232 44.885 45.100 0.028 0.000 0.641 560 G HN 0.792 nan 8.290 nan 0.000 0.530 561 G N -2.263 106.562 108.800 0.041 0.000 2.321 561 G HA2 0.454 4.414 3.960 -0.000 0.000 0.296 561 G HA3 0.454 4.414 3.960 -0.000 0.000 0.296 561 G C -1.032 173.928 174.900 0.100 0.000 1.287 561 G CA 0.022 45.172 45.100 0.084 0.000 0.846 561 G HN 1.093 nan 8.290 nan 0.000 0.508 562 W N 1.123 122.411 121.300 -0.020 0.000 2.223 562 W HA 0.551 5.211 4.660 -0.000 0.000 0.334 562 W C 0.270 176.765 176.519 -0.040 0.000 1.334 562 W CA 1.317 58.644 57.345 -0.029 0.000 1.246 562 W CB 0.760 30.201 29.460 -0.033 0.000 1.184 562 W HN 0.988 nan 8.180 nan 0.000 0.563 563 A N 7.744 129.986 122.820 -0.963 0.000 2.520 563 A HA 0.548 4.868 4.320 -0.000 0.000 0.298 563 A C -2.707 174.013 177.584 -1.440 0.000 1.051 563 A CA -1.516 49.959 52.037 -0.937 0.000 0.690 563 A CB 1.343 20.075 19.000 -0.446 0.000 1.281 563 A HN 0.419 nan 8.150 nan 0.000 0.402 564 P HA 0.267 nan 4.420 nan 0.000 0.271 564 P C 0.911 177.956 177.300 -0.426 0.000 1.226 564 P CA 0.513 63.130 63.100 -0.805 0.000 0.765 564 P CB 1.314 32.782 31.700 -0.386 0.000 0.835 565 A N 4.200 126.844 122.820 -0.293 0.000 1.908 565 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 565 A C 2.276 179.797 177.584 -0.104 0.000 1.181 565 A CA 2.362 54.296 52.037 -0.172 0.000 0.627 565 A CB -1.556 17.387 19.000 -0.095 0.000 0.818 565 A HN 0.631 nan 8.150 nan 0.000 0.445 566 S N -0.353 115.305 115.700 -0.069 0.000 2.382 566 S HA -0.128 4.341 4.470 -0.000 0.000 0.228 566 S C 1.763 176.347 174.600 -0.028 0.000 1.027 566 S CA 1.486 59.669 58.200 -0.029 0.000 0.991 566 S CB -1.010 62.190 63.200 0.000 0.000 0.823 566 S HN 0.278 nan 8.310 nan 0.000 0.469 567 V N 2.365 122.248 119.914 -0.052 0.000 2.270 567 V HA -0.092 4.027 4.120 -0.000 0.000 0.245 567 V C 2.501 178.567 176.094 -0.047 0.000 1.043 567 V CA 1.833 64.112 62.300 -0.035 0.000 1.014 567 V CB -0.986 30.802 31.823 -0.059 0.000 0.645 567 V HN 0.515 nan 8.190 nan 0.000 0.447 568 L N -0.178 120.987 121.223 -0.096 0.000 2.013 568 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 568 L C 2.845 179.695 176.870 -0.034 0.000 1.073 568 L CA 1.892 56.682 54.840 -0.085 0.000 0.753 568 L CB -0.260 41.720 42.059 -0.132 0.000 0.890 568 L HN 0.219 nan 8.230 nan 0.000 0.432 569 R N -0.572 119.911 120.500 -0.028 0.000 2.092 569 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 569 R C 2.323 178.639 176.300 0.026 0.000 1.119 569 R CA 1.127 57.231 56.100 0.006 0.000 0.970 569 R CB -0.450 29.847 30.300 -0.004 0.000 0.864 569 R HN 0.523 nan 8.270 nan 0.000 0.440 570 A N 0.635 123.464 122.820 0.016 0.000 1.902 570 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 570 A C 2.308 179.909 177.584 0.028 0.000 1.181 570 A CA 1.260 53.313 52.037 0.026 0.000 0.623 570 A CB -0.449 18.566 19.000 0.025 0.000 0.818 570 A HN 0.103 nan 8.150 nan 0.000 0.443 571 V N -0.117 119.806 119.914 0.014 0.000 2.295 571 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 571 V C 3.070 179.166 176.094 0.003 0.000 1.049 571 V CA 1.970 64.269 62.300 -0.001 0.000 1.024 571 V CB -1.273 30.534 31.823 -0.026 0.000 0.648 571 V HN 0.610 nan 8.190 nan 0.000 0.447 572 A N -0.089 122.757 122.820 0.043 0.000 1.902 572 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 572 A C 2.339 180.059 177.584 0.227 0.000 1.181 572 A CA 2.274 54.405 52.037 0.157 0.000 0.623 572 A CB -0.531 18.637 19.000 0.280 0.000 0.818 572 A HN 0.554 nan 8.150 nan 0.000 0.443 573 K N -0.540 119.945 120.400 0.143 0.000 2.147 573 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 573 K C 2.289 178.952 176.600 0.105 0.000 1.049 573 K CA 1.562 57.923 56.287 0.124 0.000 0.936 573 K CB -0.157 32.388 32.500 0.074 0.000 0.722 573 K HN 0.472 nan 8.250 nan 0.000 0.446 574 R N 0.033 120.577 120.500 0.075 0.000 2.066 574 R HA -0.046 4.294 4.340 -0.000 0.000 0.224 574 R C 1.765 178.102 176.300 0.061 0.000 1.122 574 R CA 1.086 57.219 56.100 0.056 0.000 0.974 574 R CB 0.111 30.432 30.300 0.035 0.000 0.871 574 R HN 0.141 nan 8.270 nan 0.000 0.435 575 E N -0.161 120.054 120.200 0.025 0.000 2.112 575 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 575 E C 1.880 178.497 176.600 0.028 0.000 0.979 575 E CA 1.077 57.462 56.400 -0.025 0.000 0.814 575 E CB -0.290 29.314 29.700 -0.161 0.000 0.762 575 E HN 0.442 nan 8.360 nan 0.000 0.460 576 Y N 0.710 121.098 120.300 0.146 0.000 2.114 576 Y HA -0.135 4.414 4.550 -0.000 0.000 0.284 576 Y C -0.413 175.586 175.900 0.166 0.000 1.143 576 Y CA 1.531 59.761 58.100 0.217 0.000 1.135 576 Y CB -1.423 37.161 38.460 0.207 0.000 0.980 576 Y HN 0.177 nan 8.280 nan 0.000 0.499 577 P HA -0.173 nan 4.420 nan 0.000 0.217 577 P C 1.179 178.517 177.300 0.063 0.000 1.150 577 P CA 1.718 64.873 63.100 0.091 0.000 0.832 577 P CB -0.057 31.674 31.700 0.052 0.000 0.787 578 K N -0.608 119.853 120.400 0.102 0.000 2.032 578 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 578 K C 2.042 178.728 176.600 0.144 0.000 1.048 578 K CA 1.572 57.920 56.287 0.101 0.000 0.927 578 K CB -0.703 31.858 32.500 0.102 0.000 0.712 578 K HN 0.012 nan 8.250 nan 0.000 0.441 579 F N 1.281 121.272 119.950 0.068 0.000 2.102 579 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 579 F C 1.779 177.632 175.800 0.088 0.000 1.105 579 F CA 1.021 59.084 58.000 0.106 0.000 1.239 579 F CB -0.555 38.487 39.000 0.070 0.000 0.991 579 F HN 0.001 nan 8.300 nan 0.000 0.474 580 L N 1.060 121.902 121.223 -0.636 0.000 2.056 580 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 580 L C 2.347 179.045 176.870 -0.287 0.000 1.078 580 L CA 1.732 56.113 54.840 -0.764 0.000 0.749 580 L CB -1.275 40.530 42.059 -0.423 0.000 0.901 580 L HN 0.258 nan 8.230 nan 0.000 0.433 581 K N -0.878 119.448 120.400 -0.123 0.000 2.026 581 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 581 K C 2.166 178.747 176.600 -0.032 0.000 1.048 581 K CA 1.565 57.834 56.287 -0.031 0.000 0.929 581 K CB -0.121 32.376 32.500 -0.006 0.000 0.713 581 K HN 0.172 nan 8.250 nan 0.000 0.439 582 R N 0.219 120.727 120.500 0.014 0.000 2.066 582 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 582 R C 2.239 178.591 176.300 0.086 0.000 1.131 582 R CA 1.319 57.473 56.100 0.091 0.000 0.955 582 R CB -0.312 30.103 30.300 0.192 0.000 0.851 582 R HN 0.144 nan 8.270 nan 0.000 0.432 583 F N 1.527 121.397 119.950 -0.135 0.000 2.102 583 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 583 F C 2.303 177.951 175.800 -0.253 0.000 1.105 583 F CA 2.208 60.030 58.000 -0.296 0.000 1.239 583 F CB -0.832 37.764 39.000 -0.674 0.000 0.991 583 F HN 0.146 nan 8.300 nan 0.000 0.474 584 T N -2.448 111.804 114.554 -0.504 0.000 2.788 584 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 584 T C 2.168 176.602 174.700 -0.443 0.000 1.044 584 T CA 1.523 63.279 62.100 -0.574 0.000 1.139 584 T CB -1.011 67.602 68.868 -0.426 0.000 0.867 584 T HN 0.270 nan 8.240 nan 0.000 0.454 585 S N 0.773 116.318 115.700 -0.258 0.000 2.368 585 S HA -0.061 4.409 4.470 -0.000 0.000 0.225 585 S C 1.591 176.085 174.600 -0.176 0.000 1.030 585 S CA 1.204 59.301 58.200 -0.172 0.000 0.999 585 S CB -0.699 62.461 63.200 -0.067 0.000 0.844 585 S HN 0.652 nan 8.310 nan 0.000 0.459 586 Y N 2.538 122.670 120.300 -0.280 0.000 2.128 586 Y HA -0.197 4.353 4.550 -0.000 0.000 0.284 586 Y C 2.217 177.870 175.900 -0.413 0.000 1.154 586 Y CA 1.297 59.254 58.100 -0.238 0.000 1.149 586 Y CB -0.660 37.737 38.460 -0.105 0.000 0.976 586 Y HN 0.036 nan 8.280 nan 0.000 0.505 587 V N 0.691 120.189 119.914 -0.693 0.000 2.343 587 V HA -0.337 3.783 4.120 -0.000 0.000 0.247 587 V C 2.257 177.920 176.094 -0.719 0.000 1.051 587 V CA 2.254 63.971 62.300 -0.972 0.000 1.036 587 V CB -0.788 30.473 31.823 -0.937 0.000 0.654 587 V HN 0.466 nan 8.190 nan 0.000 0.451 588 Q N -0.278 119.215 119.800 -0.511 0.000 2.050 588 Q HA -0.271 4.069 4.340 -0.000 0.000 0.202 588 Q C 2.400 178.205 176.000 -0.325 0.000 0.980 588 Q CA 1.996 57.581 55.803 -0.364 0.000 0.840 588 Q CB -0.211 28.360 28.738 -0.279 0.000 0.898 588 Q HN 0.727 nan 8.270 nan 0.000 0.424 589 E N 0.519 120.524 120.200 -0.325 0.000 2.077 589 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 589 E C 1.588 178.007 176.600 -0.301 0.000 0.989 589 E CA 0.928 57.171 56.400 -0.262 0.000 0.800 589 E CB 0.267 29.842 29.700 -0.208 0.000 0.746 589 E HN 0.058 nan 8.360 nan 0.000 0.452 590 K N -0.203 119.914 120.400 -0.472 0.000 2.296 590 K HA -0.040 4.280 4.320 -0.000 0.000 0.200 590 K C 2.116 178.558 176.600 -0.263 0.000 1.048 590 K CA 1.476 57.530 56.287 -0.389 0.000 0.966 590 K CB -0.231 31.960 32.500 -0.515 0.000 0.754 590 K HN 0.335 nan 8.250 nan 0.000 0.466 591 T N -1.709 112.647 114.554 -0.331 0.000 3.037 591 T HA 0.291 4.641 4.350 -0.000 0.000 0.251 591 T C 0.973 175.565 174.700 -0.179 0.000 1.079 591 T CA -0.032 61.927 62.100 -0.234 0.000 1.067 591 T CB 0.001 68.696 68.868 -0.289 0.000 0.948 591 T HN 0.070 nan 8.240 nan 0.000 0.496 592 A N 1.151 123.862 122.820 -0.181 0.000 2.566 592 A HA 0.481 4.801 4.320 -0.000 0.000 0.245 592 A C 1.764 179.288 177.584 -0.101 0.000 1.056 592 A CA 0.354 52.310 52.037 -0.135 0.000 0.757 592 A CB -1.234 17.690 19.000 -0.127 0.000 0.979 592 A HN 1.507 nan 8.150 nan 0.000 0.508 593 G N 1.738 110.488 108.800 -0.084 0.000 2.168 593 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.263 593 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.263 593 G C 0.242 175.108 174.900 -0.057 0.000 0.977 593 G CA 0.817 45.880 45.100 -0.062 0.000 0.659 593 G HN 0.771 nan 8.290 nan 0.000 0.533 594 K N 0.371 120.728 120.400 -0.072 0.000 2.118 594 K HA 0.532 4.852 4.320 -0.000 0.000 0.254 594 K C -2.429 174.128 176.600 -0.071 0.000 0.961 594 K CA -2.073 54.176 56.287 -0.063 0.000 0.876 594 K CB 1.064 33.524 32.500 -0.066 0.000 1.077 594 K HN -0.007 nan 8.250 nan 0.000 0.440 595 P HA 0.153 nan 4.420 nan 0.000 0.268 595 P C -0.192 177.045 177.300 -0.105 0.000 1.205 595 P CA -0.085 62.984 63.100 -0.052 0.000 0.771 595 P CB 0.279 31.965 31.700 -0.024 0.000 0.858 596 I N 2.522 123.006 120.570 -0.142 0.000 2.533 596 I HA 0.024 4.194 4.170 -0.000 0.000 0.284 596 I C 0.557 176.460 176.117 -0.357 0.000 1.109 596 I CA -0.244 60.852 61.300 -0.341 0.000 1.412 596 I CB 0.145 37.810 38.000 -0.559 0.000 1.396 596 I HN 0.194 nan 8.210 nan 0.000 0.543 597 L N 8.580 129.571 121.223 -0.387 0.000 2.264 597 L HA 0.471 4.811 4.340 -0.000 0.000 0.287 597 L C -0.623 176.052 176.870 -0.325 0.000 1.039 597 L CA 0.214 54.877 54.840 -0.295 0.000 0.829 597 L CB -0.111 41.739 42.059 -0.348 0.000 1.211 597 L HN 0.240 nan 8.230 nan 0.000 0.427 598 F N 0.000 119.979 119.950 0.048 0.000 2.286 598 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 598 F CA 0.000 58.087 58.000 0.146 0.000 1.383 598 F CB 0.000 39.073 39.000 0.121 0.000 1.145 598 F HN 0.000 nan 8.300 nan 0.000 0.574