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 1am4_1_E DATA FIRST_RESID 501 DATA SEQUENCE PQTIKCVVVG DGAVGKTCLL ISYTTNKFXX XYVPTVFDNY AVTVMIGGEP DATA SEQUENCE YTLGLFDTAG QEDYDRLRPL SYPQTDVFLV CFSVVSPSSF ENVKEKWVPE DATA SEQUENCE ITHHCPKTPF LLVGTQIDLR DDPSTIEKLA KNKQKPITPE TAEKLARDLK DATA SEQUENCE AVKYVECSAL TQRGLKNVFD EAILAAL 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 501 P HA 0.000 nan 4.420 nan 0.000 0.216 501 P C 0.000 177.340 177.300 0.067 0.000 1.155 501 P CA 0.000 63.104 63.100 0.006 0.000 0.800 501 P CB 0.000 31.710 31.700 0.016 0.000 0.726 502 Q N 1.642 121.491 119.800 0.080 0.000 3.405 502 Q HA 0.058 4.400 4.340 0.003 0.000 0.402 502 Q C 0.387 176.485 176.000 0.163 0.000 1.085 502 Q CA 1.680 57.568 55.803 0.141 0.000 1.182 502 Q CB 0.279 29.155 28.738 0.230 0.000 1.168 502 Q HN 0.623 nan 8.270 nan 0.000 0.513 503 T N 3.682 118.302 114.554 0.110 0.000 2.898 503 T HA 0.510 4.862 4.350 0.003 0.000 0.301 503 T C 0.136 174.890 174.700 0.090 0.000 1.049 503 T CA 0.118 62.276 62.100 0.097 0.000 1.095 503 T CB 0.332 69.244 68.868 0.073 0.000 0.976 503 T HN 0.564 nan 8.240 nan 0.000 0.539 504 I N 1.336 121.959 120.570 0.087 0.000 2.667 504 I HA 0.265 4.437 4.170 0.003 0.000 0.288 504 I C -0.579 175.587 176.117 0.082 0.000 1.267 504 I CA -0.811 60.523 61.300 0.057 0.000 1.055 504 I CB 2.480 40.501 38.000 0.035 0.000 1.294 504 I HN 0.498 nan 8.210 nan 0.000 0.429 505 K N 4.651 125.069 120.400 0.030 0.000 2.263 505 K HA 0.560 4.882 4.320 0.003 0.000 0.272 505 K C -1.187 175.390 176.600 -0.038 0.000 1.033 505 K CA -0.328 55.978 56.287 0.031 0.000 0.884 505 K CB 1.493 33.955 32.500 -0.065 0.000 1.107 505 K HN 0.585 nan 8.250 nan 0.000 0.460 506 C N 4.934 124.287 119.300 0.089 0.000 2.340 506 C HA 0.639 5.102 4.460 0.003 0.000 0.323 506 C C -0.889 174.191 174.990 0.151 0.000 1.260 506 C CA -0.595 58.454 59.018 0.052 0.000 1.464 506 C CB 0.270 28.077 27.740 0.112 0.000 2.156 506 C HN 0.664 nan 8.230 nan 0.000 0.476 507 V N 7.873 127.789 119.914 0.003 0.000 2.487 507 V HA 0.752 4.874 4.120 0.003 0.000 0.298 507 V C -0.895 175.330 176.094 0.217 0.000 1.028 507 V CA -0.210 62.180 62.300 0.150 0.000 0.860 507 V CB 1.925 33.824 31.823 0.126 0.000 0.991 507 V HN 0.693 nan 8.190 nan 0.000 0.427 508 V N 7.780 127.827 119.914 0.222 0.000 2.333 508 V HA 0.589 4.711 4.120 0.003 0.000 0.274 508 V C 0.290 176.421 176.094 0.062 0.000 1.028 508 V CA 0.207 62.589 62.300 0.136 0.000 0.851 508 V CB 1.009 32.905 31.823 0.122 0.000 1.000 508 V HN 1.059 nan 8.190 nan 0.000 0.456 509 V N 2.899 122.789 119.914 -0.040 0.000 3.155 509 V HA 1.167 5.289 4.120 0.003 0.000 0.313 509 V C 0.061 175.726 176.094 -0.716 0.000 1.162 509 V CA 0.140 62.243 62.300 -0.328 0.000 1.048 509 V CB 1.874 33.586 31.823 -0.185 0.000 1.092 509 V HN 1.407 nan 8.190 nan 0.000 0.447 510 G N 0.682 108.613 108.800 -1.449 0.000 2.369 510 G HA2 0.200 4.162 3.960 0.003 0.000 0.307 510 G HA3 0.200 4.162 3.960 0.003 0.000 0.307 510 G C -1.523 172.979 174.900 -0.664 0.000 1.327 510 G CA -0.419 43.699 45.100 -1.638 0.000 0.963 510 G HN 1.031 nan 8.290 nan 0.000 0.590 511 D N 0.572 120.997 120.400 0.042 0.000 2.586 511 D HA 0.407 5.049 4.640 0.003 0.000 0.234 511 D C 1.418 177.796 176.300 0.129 0.000 1.132 511 D CA 1.549 55.737 54.000 0.313 0.000 0.860 511 D CB 0.538 41.521 40.800 0.304 0.000 1.159 511 D HN 0.964 nan 8.370 nan 0.000 0.490 512 G N 2.618 111.511 108.800 0.155 0.000 2.109 512 G HA2 0.297 4.260 3.960 0.003 0.000 0.249 512 G HA3 0.297 4.260 3.960 0.003 0.000 0.249 512 G C 0.351 175.286 174.900 0.058 0.000 1.126 512 G CA 0.260 45.408 45.100 0.080 0.000 0.923 512 G HN 1.118 nan 8.290 nan 0.000 0.439 513 A N 0.859 123.690 122.820 0.020 0.000 2.165 513 A HA 0.057 4.379 4.320 0.003 0.000 0.272 513 A C 1.078 178.694 177.584 0.052 0.000 1.398 513 A CA 1.246 53.301 52.037 0.030 0.000 0.726 513 A CB -1.720 17.306 19.000 0.044 0.000 1.179 513 A HN 2.486 nan 8.150 nan 0.000 0.327 514 V N -1.548 118.388 119.914 0.038 0.000 3.392 514 V HA 0.682 4.804 4.120 0.003 0.000 0.285 514 V C 1.518 177.624 176.094 0.021 0.000 1.582 514 V CA 1.059 63.385 62.300 0.043 0.000 1.034 514 V CB 0.266 32.127 31.823 0.062 0.000 0.846 514 V HN 2.746 nan 8.190 nan 0.000 0.431 515 G N 1.109 109.921 108.800 0.020 0.000 2.143 515 G HA2 -0.220 3.743 3.960 0.003 0.000 0.175 515 G HA3 -0.220 3.743 3.960 0.003 0.000 0.175 515 G C 0.635 175.542 174.900 0.011 0.000 1.004 515 G CA 0.417 45.535 45.100 0.029 0.000 0.671 515 G HN 0.424 nan 8.290 nan 0.000 0.512 516 K N -0.364 120.028 120.400 -0.013 0.000 2.049 516 K HA -0.210 4.112 4.320 0.003 0.000 0.219 516 K C 2.588 179.193 176.600 0.008 0.000 1.056 516 K CA 2.401 58.681 56.287 -0.011 0.000 0.946 516 K CB -0.382 32.086 32.500 -0.052 0.000 0.723 516 K HN 0.402 nan 8.250 nan 0.000 0.453 517 T N 0.657 115.194 114.554 -0.028 0.000 2.643 517 T HA -0.172 4.180 4.350 0.003 0.000 0.264 517 T C 2.143 176.792 174.700 -0.085 0.000 1.045 517 T CA 1.390 63.465 62.100 -0.042 0.000 1.155 517 T CB -0.444 68.372 68.868 -0.087 0.000 0.863 517 T HN 0.326 nan 8.240 nan 0.000 0.420 518 C N 2.010 121.224 119.300 -0.143 0.000 2.413 518 C HA -0.039 4.423 4.460 0.003 0.000 0.276 518 C C 2.787 177.745 174.990 -0.054 0.000 1.236 518 C CA 0.845 59.694 59.018 -0.281 0.000 1.735 518 C CB -1.427 26.042 27.740 -0.451 0.000 2.031 518 C HN 0.652 nan 8.230 nan 0.000 0.474 519 L N -0.316 120.941 121.223 0.057 0.000 2.141 519 L HA -0.067 4.276 4.340 0.003 0.000 0.209 519 L C 2.023 178.918 176.870 0.042 0.000 1.094 519 L CA 1.939 56.845 54.840 0.110 0.000 0.763 519 L CB -0.899 41.257 42.059 0.161 0.000 0.908 519 L HN 0.340 nan 8.230 nan 0.000 0.437 520 L N -0.115 121.108 121.223 0.001 0.000 2.465 520 L HA -0.038 4.304 4.340 0.003 0.000 0.224 520 L C 2.416 179.065 176.870 -0.369 0.000 1.145 520 L CA 0.697 55.446 54.840 -0.152 0.000 0.834 520 L CB -0.082 41.983 42.059 0.009 0.000 0.944 520 L HN 0.277 nan 8.230 nan 0.000 0.451 521 I N -2.157 118.281 120.570 -0.219 0.000 2.628 521 I HA -0.139 4.034 4.170 0.003 0.000 0.255 521 I C 2.580 178.608 176.117 -0.148 0.000 1.119 521 I CA 0.379 61.546 61.300 -0.221 0.000 1.448 521 I CB 0.069 37.973 38.000 -0.160 0.000 1.133 521 I HN 0.045 nan 8.210 nan 0.000 0.438 522 S N 0.321 115.994 115.700 -0.046 0.000 2.368 522 S HA -0.290 4.182 4.470 0.003 0.000 0.226 522 S C 2.112 176.700 174.600 -0.020 0.000 1.044 522 S CA 1.918 60.144 58.200 0.044 0.000 1.062 522 S CB -0.396 62.899 63.200 0.158 0.000 0.931 522 S HN 0.425 nan 8.310 nan 0.000 0.440 523 Y N 1.891 122.038 120.300 -0.254 0.000 2.097 523 Y HA -0.151 4.401 4.550 0.004 0.000 0.282 523 Y C 2.702 178.387 175.900 -0.358 0.000 1.152 523 Y CA 2.137 60.003 58.100 -0.390 0.000 1.136 523 Y CB -1.062 36.931 38.460 -0.778 0.000 0.975 523 Y HN 0.268 nan 8.280 nan 0.000 0.498 524 T N -1.374 112.887 114.554 -0.488 0.000 2.814 524 T HA -0.098 4.254 4.350 0.003 0.000 0.254 524 T C 1.756 176.280 174.700 -0.295 0.000 1.037 524 T CA 2.078 63.878 62.100 -0.500 0.000 1.143 524 T CB -0.602 67.914 68.868 -0.587 0.000 0.866 524 T HN 0.546 nan 8.240 nan 0.000 0.431 525 T N -0.396 114.033 114.554 -0.209 0.000 3.100 525 T HA 0.103 4.455 4.350 0.003 0.000 0.253 525 T C 0.827 175.476 174.700 -0.086 0.000 1.118 525 T CA 0.041 62.071 62.100 -0.116 0.000 1.058 525 T CB -0.319 68.507 68.868 -0.069 0.000 0.953 525 T HN 0.327 nan 8.240 nan 0.000 0.515 526 N N 1.858 120.501 118.700 -0.095 0.000 2.735 526 N HA -0.142 4.600 4.740 0.003 0.000 0.248 526 N C -0.464 175.044 175.510 -0.002 0.000 1.083 526 N CA 1.290 54.312 53.050 -0.047 0.000 0.703 526 N CB -0.512 37.939 38.487 -0.059 0.000 1.005 526 N HN 0.693 nan 8.380 nan 0.000 0.550 527 K N -0.058 120.354 120.400 0.019 0.000 2.579 527 K HA 0.447 4.770 4.320 0.003 0.000 0.284 527 K C -1.680 174.999 176.600 0.132 0.000 0.990 527 K CA -0.488 55.842 56.287 0.072 0.000 0.880 527 K CB 1.305 33.831 32.500 0.044 0.000 1.488 527 K HN -0.100 nan 8.250 nan 0.000 0.425 533 V N 2.151 121.756 119.914 -0.515 0.000 5.655 533 V HA 0.128 4.250 4.120 0.003 0.000 0.329 533 V C -2.676 173.288 176.094 -0.217 0.000 1.149 533 V CA -0.981 61.145 62.300 -0.289 0.000 1.889 533 V CB -1.335 30.415 31.823 -0.122 0.000 0.120 533 V HN 0.465 nan 8.190 nan 0.000 0.450 534 P HA 0.394 nan 4.420 nan 0.000 0.270 534 P C 0.406 177.595 177.300 -0.185 0.000 1.223 534 P CA 0.597 63.586 63.100 -0.186 0.000 0.785 534 P CB 0.727 32.331 31.700 -0.160 0.000 0.923 535 T N 0.349 114.760 114.554 -0.237 0.000 2.849 535 T HA 0.247 4.599 4.350 0.003 0.000 0.284 535 T C 1.316 175.836 174.700 -0.300 0.000 1.004 535 T CA -0.600 61.342 62.100 -0.264 0.000 1.021 535 T CB 0.853 69.510 68.868 -0.353 0.000 1.013 535 T HN 0.113 nan 8.240 nan 0.000 0.527 536 V N -0.443 119.357 119.914 -0.190 0.000 3.505 536 V HA 0.489 4.611 4.120 0.003 0.000 0.200 536 V C -0.616 175.458 176.094 -0.033 0.000 1.192 536 V CA 0.128 62.381 62.300 -0.079 0.000 1.397 536 V CB -0.118 31.708 31.823 0.005 0.000 1.403 536 V HN 0.783 nan 8.190 nan 0.000 0.489 537 F N 1.868 121.758 119.950 -0.101 0.000 3.588 537 F HA 0.368 4.897 4.527 0.003 0.000 0.396 537 F C -1.581 174.150 175.800 -0.116 0.000 1.213 537 F CA -1.086 56.871 58.000 -0.072 0.000 1.387 537 F CB 1.145 40.136 39.000 -0.016 0.000 2.059 537 F HN 0.454 nan 8.300 nan 0.000 0.754 538 D N 2.005 122.373 120.400 -0.052 0.000 2.505 538 D HA 0.240 4.882 4.640 0.003 0.000 0.250 538 D C -0.285 175.703 176.300 -0.519 0.000 1.164 538 D CA -0.508 53.345 54.000 -0.244 0.000 0.870 538 D CB 0.690 41.347 40.800 -0.239 0.000 1.160 538 D HN 0.405 nan 8.370 nan 0.000 0.549 539 N N 1.502 119.899 118.700 -0.504 0.000 2.305 539 N HA 0.080 4.822 4.740 0.003 0.000 0.232 539 N C -0.820 174.261 175.510 -0.716 0.000 1.274 539 N CA 0.406 53.074 53.050 -0.636 0.000 0.870 539 N CB 0.378 38.441 38.487 -0.708 0.000 1.105 539 N HN 0.427 nan 8.380 nan 0.000 0.436 540 Y N -0.935 119.247 120.300 -0.196 0.000 2.441 540 Y HA 0.441 4.993 4.550 0.003 0.000 0.334 540 Y C -0.559 175.289 175.900 -0.087 0.000 1.061 540 Y CA -1.059 56.972 58.100 -0.115 0.000 1.032 540 Y CB 1.506 39.923 38.460 -0.071 0.000 1.266 540 Y HN 0.507 nan 8.280 nan 0.000 0.441 541 A N 2.541 125.414 122.820 0.088 0.000 2.249 541 A HA 0.838 5.160 4.320 0.003 0.000 0.314 541 A C -0.760 176.838 177.584 0.023 0.000 1.290 541 A CA -0.389 51.676 52.037 0.047 0.000 0.893 541 A CB -0.104 18.905 19.000 0.015 0.000 1.165 541 A HN 1.041 nan 8.150 nan 0.000 0.530 542 V N 2.113 122.044 119.914 0.028 0.000 2.325 542 V HA 0.783 4.905 4.120 0.003 0.000 0.280 542 V C 0.448 176.557 176.094 0.025 0.000 1.016 542 V CA 0.205 62.482 62.300 -0.040 0.000 0.818 542 V CB 0.974 32.792 31.823 -0.009 0.000 1.019 542 V HN 1.177 nan 8.190 nan 0.000 0.434 543 T N 4.179 118.730 114.554 -0.004 0.000 3.005 543 T HA 0.612 4.965 4.350 0.003 0.000 0.323 543 T C 0.037 174.765 174.700 0.046 0.000 1.131 543 T CA -0.417 61.707 62.100 0.040 0.000 0.977 543 T CB -0.027 68.853 68.868 0.020 0.000 1.055 543 T HN 0.815 nan 8.240 nan 0.000 0.562 544 V N 3.028 123.018 119.914 0.126 0.000 2.904 544 V HA 0.598 4.720 4.120 0.003 0.000 0.305 544 V C 0.147 176.354 176.094 0.188 0.000 1.067 544 V CA -1.082 61.318 62.300 0.166 0.000 1.044 544 V CB 1.362 33.333 31.823 0.245 0.000 1.050 544 V HN 0.745 nan 8.190 nan 0.000 0.475 545 M N 3.925 123.616 119.600 0.152 0.000 2.227 545 M HA 0.634 5.116 4.480 0.003 0.000 0.335 545 M C -0.335 176.077 176.300 0.188 0.000 1.053 545 M CA -0.684 54.683 55.300 0.112 0.000 0.973 545 M CB 0.768 33.397 32.600 0.048 0.000 1.623 545 M HN 0.723 nan 8.290 nan 0.000 0.434 546 I N 1.201 121.917 120.570 0.244 0.000 2.806 546 I HA 0.618 4.790 4.170 0.003 0.000 0.272 546 I C 0.696 176.965 176.117 0.253 0.000 1.558 546 I CA 0.050 61.520 61.300 0.283 0.000 0.842 546 I CB 0.241 38.437 38.000 0.327 0.000 1.567 546 I HN 0.964 nan 8.210 nan 0.000 0.561 547 G N 1.686 110.555 108.800 0.114 0.000 2.547 547 G HA2 0.112 4.074 3.960 0.003 0.000 0.271 547 G HA3 0.112 4.074 3.960 0.003 0.000 0.271 547 G C 1.617 176.515 174.900 -0.002 0.000 1.209 547 G CA 1.144 46.282 45.100 0.064 0.000 0.959 547 G HN 2.351 nan 8.290 nan 0.000 0.563 548 G N -0.049 108.746 108.800 -0.009 0.000 2.830 548 G HA2 0.218 4.180 3.960 0.003 0.000 0.230 548 G HA3 0.218 4.180 3.960 0.003 0.000 0.230 548 G C 0.936 175.742 174.900 -0.157 0.000 1.172 548 G CA 3.339 48.403 45.100 -0.059 0.000 0.764 548 G HN 2.215 nan 8.290 nan 0.000 0.640 549 E N 0.753 120.740 120.200 -0.355 0.000 2.244 549 E HA 0.685 5.037 4.350 0.003 0.000 0.266 549 E C -2.661 173.542 176.600 -0.663 0.000 0.914 549 E CA -2.040 54.056 56.400 -0.506 0.000 0.794 549 E CB 0.887 30.235 29.700 -0.586 0.000 1.210 549 E HN 0.261 nan 8.360 nan 0.000 0.414 550 P HA 0.134 nan 4.420 nan 0.000 0.267 550 P C -1.119 175.984 177.300 -0.329 0.000 1.201 550 P CA 0.333 63.289 63.100 -0.240 0.000 0.775 550 P CB 0.129 31.757 31.700 -0.120 0.000 0.854 551 Y N -0.355 119.963 120.300 0.029 0.000 2.402 551 Y HA 0.212 4.764 4.550 0.003 0.000 0.325 551 Y C 0.312 176.239 175.900 0.045 0.000 1.009 551 Y CA -0.546 57.579 58.100 0.041 0.000 1.278 551 Y CB 0.441 38.934 38.460 0.055 0.000 1.105 551 Y HN 0.112 nan 8.280 nan 0.000 0.476 552 T N 5.343 120.014 114.554 0.195 0.000 2.978 552 T HA 0.134 4.486 4.350 0.003 0.000 0.278 552 T C -0.173 174.618 174.700 0.151 0.000 0.945 552 T CA -0.049 62.132 62.100 0.136 0.000 1.070 552 T CB -0.632 68.290 68.868 0.091 0.000 0.948 552 T HN 0.328 nan 8.240 nan 0.000 0.617 553 L N 4.269 125.587 121.223 0.158 0.000 2.278 553 L HA 0.617 4.959 4.340 0.003 0.000 0.287 553 L C 0.583 177.554 176.870 0.167 0.000 1.072 553 L CA -0.087 54.850 54.840 0.161 0.000 0.819 553 L CB 0.386 42.561 42.059 0.193 0.000 1.176 553 L HN 0.484 nan 8.230 nan 0.000 0.435 554 G N 6.149 115.059 108.800 0.183 0.000 2.338 554 G HA2 0.526 4.488 3.960 0.003 0.000 0.298 554 G HA3 0.526 4.488 3.960 0.003 0.000 0.298 554 G C -0.895 174.178 174.900 0.288 0.000 1.140 554 G CA -0.561 44.669 45.100 0.216 0.000 0.860 554 G HN 0.618 nan 8.290 nan 0.000 0.470 555 L N 2.770 124.131 121.223 0.229 0.000 2.384 555 L HA 0.337 4.679 4.340 0.003 0.000 0.261 555 L C -0.955 176.072 176.870 0.261 0.000 1.024 555 L CA -0.619 54.418 54.840 0.327 0.000 0.899 555 L CB 0.854 43.143 42.059 0.383 0.000 1.243 555 L HN 0.339 nan 8.230 nan 0.000 0.449 556 F N 0.792 120.838 119.950 0.158 0.000 2.411 556 F HA 0.312 4.841 4.527 0.004 0.000 0.350 556 F C 0.849 176.749 175.800 0.167 0.000 1.114 556 F CA -0.489 57.600 58.000 0.148 0.000 1.135 556 F CB 0.634 39.722 39.000 0.146 0.000 1.120 556 F HN 0.330 nan 8.300 nan 0.000 0.495 557 D N 0.940 121.504 120.400 0.273 0.000 2.294 557 D HA 0.434 5.076 4.640 0.003 0.000 0.250 557 D C 0.117 176.436 176.300 0.032 0.000 1.058 557 D CA 0.204 54.277 54.000 0.122 0.000 0.950 557 D CB 1.658 42.478 40.800 0.033 0.000 1.158 557 D HN 0.655 nan 8.370 nan 0.000 0.453 558 T N -2.081 112.362 114.554 -0.185 0.000 2.742 558 T HA 0.773 5.125 4.350 0.003 0.000 0.282 558 T C -1.080 173.238 174.700 -0.637 0.000 1.025 558 T CA -0.942 60.825 62.100 -0.554 0.000 1.020 558 T CB 1.356 70.202 68.868 -0.037 0.000 1.317 558 T HN 0.247 nan 8.240 nan 0.000 0.538 559 A N 0.192 122.619 122.820 -0.655 0.000 2.360 559 A HA 0.699 5.021 4.320 0.003 0.000 0.309 559 A C 1.272 178.837 177.584 -0.032 0.000 1.311 559 A CA -0.307 51.460 52.037 -0.450 0.000 0.805 559 A CB 0.071 18.547 19.000 -0.873 0.000 1.144 559 A HN 1.279 nan 8.150 nan 0.000 0.486 560 G N 1.029 109.812 108.800 -0.027 0.000 2.535 560 G HA2 -0.066 3.896 3.960 0.003 0.000 0.218 560 G HA3 -0.066 3.896 3.960 0.003 0.000 0.218 560 G C 0.633 175.736 174.900 0.337 0.000 1.122 560 G CA 0.378 45.587 45.100 0.183 0.000 0.769 560 G HN 0.762 nan 8.290 nan 0.000 0.549 561 Q N -0.286 119.666 119.800 0.253 0.000 2.373 561 Q HA 0.165 4.507 4.340 0.003 0.000 0.255 561 Q C 1.000 177.158 176.000 0.263 0.000 0.980 561 Q CA -0.266 55.693 55.803 0.259 0.000 0.882 561 Q CB 1.228 30.126 28.738 0.267 0.000 1.249 561 Q HN 0.384 nan 8.270 nan 0.000 0.438 562 E N 2.071 122.366 120.200 0.160 0.000 2.147 562 E HA -0.293 4.059 4.350 0.003 0.000 0.199 562 E C 0.726 177.362 176.600 0.060 0.000 1.005 562 E CA 1.840 58.294 56.400 0.089 0.000 0.810 562 E CB 0.231 29.950 29.700 0.031 0.000 0.736 562 E HN 0.627 nan 8.360 nan 0.000 0.460 563 D N -0.358 120.046 120.400 0.006 0.000 2.117 563 D HA -0.194 4.448 4.640 0.003 0.000 0.197 563 D C 1.574 177.737 176.300 -0.228 0.000 0.987 563 D CA 1.034 54.934 54.000 -0.167 0.000 0.829 563 D CB -0.517 40.105 40.800 -0.296 0.000 0.961 563 D HN 0.390 nan 8.370 nan 0.000 0.460 564 Y N 1.788 122.151 120.300 0.105 0.000 2.639 564 Y HA -0.082 4.470 4.550 0.003 0.000 0.297 564 Y C 1.568 177.577 175.900 0.181 0.000 1.151 564 Y CA 0.503 58.698 58.100 0.158 0.000 1.335 564 Y CB -0.425 38.118 38.460 0.139 0.000 0.994 564 Y HN -0.129 nan 8.280 nan 0.000 0.548 565 D N -0.316 120.220 120.400 0.227 0.000 2.271 565 D HA -0.159 4.483 4.640 0.003 0.000 0.207 565 D C 2.081 178.474 176.300 0.155 0.000 0.983 565 D CA 1.020 55.138 54.000 0.196 0.000 0.878 565 D CB -0.013 40.850 40.800 0.106 0.000 0.920 565 D HN 0.186 nan 8.370 nan 0.000 0.479 566 R N -0.317 120.254 120.500 0.118 0.000 2.052 566 R HA 0.180 4.522 4.340 0.003 0.000 0.224 566 R C 2.083 178.428 176.300 0.075 0.000 1.149 566 R CA 0.552 56.697 56.100 0.075 0.000 0.962 566 R CB -0.395 29.922 30.300 0.029 0.000 0.856 566 R HN 0.150 nan 8.270 nan 0.000 0.433 567 L N 0.083 121.372 121.223 0.111 0.000 2.376 567 L HA 0.100 4.442 4.340 0.003 0.000 0.219 567 L C 2.380 179.250 176.870 0.000 0.000 1.133 567 L CA 0.859 55.734 54.840 0.058 0.000 0.816 567 L CB -0.377 41.763 42.059 0.135 0.000 0.933 567 L HN 0.064 nan 8.230 nan 0.000 0.449 568 R N 0.723 121.312 120.500 0.148 0.000 2.075 568 R HA -0.086 4.257 4.340 0.003 0.000 0.232 568 R C -0.369 175.708 176.300 -0.371 0.000 1.126 568 R CA 1.272 57.457 56.100 0.142 0.000 0.963 568 R CB -1.036 29.468 30.300 0.339 0.000 0.858 568 R HN 0.304 nan 8.270 nan 0.000 0.435 569 P HA -0.107 nan 4.420 nan 0.000 0.221 569 P C 0.727 177.598 177.300 -0.715 0.000 1.145 569 P CA 1.120 63.773 63.100 -0.745 0.000 0.795 569 P CB -0.122 31.492 31.700 -0.143 0.000 0.775 570 L N -2.089 118.879 121.223 -0.424 0.000 2.622 570 L HA 0.051 4.393 4.340 0.003 0.000 0.233 570 L C 1.695 178.387 176.870 -0.297 0.000 1.156 570 L CA 0.798 55.468 54.840 -0.284 0.000 0.866 570 L CB -0.770 41.165 42.059 -0.208 0.000 0.980 570 L HN -0.095 nan 8.230 nan 0.000 0.448 571 S N -1.510 113.948 115.700 -0.403 0.000 2.556 571 S HA 0.115 4.587 4.470 0.003 0.000 0.216 571 S C 1.242 175.783 174.600 -0.099 0.000 0.970 571 S CA -0.155 57.890 58.200 -0.257 0.000 0.912 571 S CB 0.092 63.235 63.200 -0.095 0.000 0.790 571 S HN 0.352 nan 8.310 nan 0.000 0.504 572 Y N 1.055 121.300 120.300 -0.092 0.000 2.441 572 Y HA 0.314 4.867 4.550 0.004 0.000 0.288 572 Y C -1.942 173.910 175.900 -0.081 0.000 1.118 572 Y CA -1.794 56.295 58.100 -0.019 0.000 1.215 572 Y CB -2.052 36.447 38.460 0.065 0.000 1.118 572 Y HN 0.038 nan 8.280 nan 0.000 0.547 573 P HA -0.090 nan 4.420 nan 0.000 0.261 573 P C -0.148 177.106 177.300 -0.077 0.000 1.158 573 P CA 1.303 64.400 63.100 -0.006 0.000 0.758 573 P CB 0.131 31.812 31.700 -0.032 0.000 0.763 574 Q N -1.180 118.592 119.800 -0.047 0.000 2.494 574 Q HA -0.178 4.164 4.340 0.003 0.000 0.266 574 Q C -0.330 175.604 176.000 -0.110 0.000 1.053 574 Q CA 1.343 57.110 55.803 -0.061 0.000 1.029 574 Q CB -2.869 25.843 28.738 -0.045 0.000 1.423 574 Q HN 0.438 nan 8.270 nan 0.000 0.516 575 T N 0.989 115.453 114.554 -0.151 0.000 2.749 575 T HA 0.201 4.554 4.350 0.003 0.000 0.295 575 T C 0.457 175.031 174.700 -0.210 0.000 0.936 575 T CA -0.383 61.553 62.100 -0.273 0.000 1.060 575 T CB 0.505 69.058 68.868 -0.525 0.000 0.904 575 T HN 0.105 nan 8.240 nan 0.000 0.500 576 D N 2.398 122.685 120.400 -0.189 0.000 2.463 576 D HA 0.310 4.952 4.640 0.003 0.000 0.224 576 D C -0.145 176.061 176.300 -0.157 0.000 1.174 576 D CA 0.043 53.963 54.000 -0.133 0.000 0.829 576 D CB 0.809 41.562 40.800 -0.078 0.000 0.993 576 D HN 0.266 nan 8.370 nan 0.000 0.497 577 V N 0.789 120.553 119.914 -0.249 0.000 2.803 577 V HA 0.123 4.245 4.120 0.003 0.000 0.244 577 V C -1.915 174.026 176.094 -0.255 0.000 1.813 577 V CA -0.760 61.432 62.300 -0.180 0.000 0.835 577 V CB 0.591 32.347 31.823 -0.112 0.000 1.279 577 V HN -0.077 nan 8.190 nan 0.000 0.496 578 F N 5.962 125.925 119.950 0.022 0.000 2.470 578 F HA 0.734 5.262 4.527 0.003 0.000 0.329 578 F C 0.267 176.090 175.800 0.039 0.000 1.072 578 F CA -0.807 57.233 58.000 0.067 0.000 0.989 578 F CB 1.935 41.032 39.000 0.163 0.000 1.193 578 F HN 0.275 nan 8.300 nan 0.000 0.481 579 L N 3.580 124.954 121.223 0.251 0.000 2.401 579 L HA 0.409 4.751 4.340 0.003 0.000 0.263 579 L C -1.237 175.689 176.870 0.093 0.000 1.004 579 L CA -0.647 54.242 54.840 0.081 0.000 0.881 579 L CB 1.352 43.385 42.059 -0.042 0.000 1.219 579 L HN 0.273 nan 8.230 nan 0.000 0.441 580 V N 2.225 122.197 119.914 0.097 0.000 2.364 580 V HA 0.277 4.399 4.120 0.003 0.000 0.272 580 V C 0.176 176.313 176.094 0.072 0.000 1.036 580 V CA -0.351 61.977 62.300 0.048 0.000 0.880 580 V CB 1.345 33.207 31.823 0.065 0.000 0.991 580 V HN 0.751 nan 8.190 nan 0.000 0.460 581 C N 6.374 125.664 119.300 -0.015 0.000 2.376 581 C HA 0.847 5.309 4.460 0.003 0.000 0.335 581 C C -0.151 174.920 174.990 0.135 0.000 1.229 581 C CA -0.861 58.173 59.018 0.026 0.000 1.867 581 C CB 0.374 28.083 27.740 -0.051 0.000 2.319 581 C HN 0.854 nan 8.230 nan 0.000 0.515 582 F N 0.331 120.317 119.950 0.060 0.000 2.613 582 F HA 0.712 5.240 4.527 0.003 0.000 0.314 582 F C -0.328 175.525 175.800 0.089 0.000 1.075 582 F CA -0.838 57.228 58.000 0.109 0.000 0.945 582 F CB 1.228 40.342 39.000 0.191 0.000 1.310 582 F HN 0.392 nan 8.300 nan 0.000 0.467 583 S N 2.521 118.344 115.700 0.205 0.000 2.404 583 S HA 0.312 4.784 4.470 0.003 0.000 0.309 583 S C 0.864 175.551 174.600 0.145 0.000 1.076 583 S CA -0.504 57.722 58.200 0.043 0.000 1.095 583 S CB 0.603 63.860 63.200 0.095 0.000 0.972 583 S HN 0.728 nan 8.310 nan 0.000 0.484 584 V N 5.312 125.124 119.914 -0.171 0.000 2.363 584 V HA -0.214 3.908 4.120 0.003 0.000 0.254 584 V C 2.110 178.285 176.094 0.134 0.000 1.074 584 V CA 2.569 64.908 62.300 0.066 0.000 1.069 584 V CB -0.497 31.269 31.823 -0.094 0.000 0.659 584 V HN 0.964 nan 8.190 nan 0.000 0.455 585 V N -2.915 117.046 119.914 0.078 0.000 3.577 585 V HA 0.366 4.488 4.120 0.003 0.000 0.294 585 V C 0.571 176.715 176.094 0.083 0.000 1.317 585 V CA 0.668 63.008 62.300 0.066 0.000 1.169 585 V CB 0.462 32.308 31.823 0.039 0.000 1.011 585 V HN 0.351 nan 8.190 nan 0.000 0.426 586 S N 1.826 117.602 115.700 0.127 0.000 2.745 586 S HA 0.568 5.040 4.470 0.003 0.000 0.283 586 S C -1.766 172.939 174.600 0.175 0.000 1.170 586 S CA -0.921 57.358 58.200 0.133 0.000 1.119 586 S CB 1.927 65.205 63.200 0.129 0.000 1.035 586 S HN 0.320 nan 8.310 nan 0.000 0.483 587 P HA -0.025 nan 4.420 nan 0.000 0.233 587 P C 1.363 178.761 177.300 0.163 0.000 1.167 587 P CA 0.590 63.785 63.100 0.158 0.000 0.770 587 P CB -0.063 31.704 31.700 0.112 0.000 0.837 588 S N 0.305 116.082 115.700 0.129 0.000 2.371 588 S HA -0.142 4.330 4.470 0.003 0.000 0.224 588 S C 2.263 176.940 174.600 0.128 0.000 1.029 588 S CA 1.326 59.585 58.200 0.098 0.000 0.978 588 S CB -1.557 61.691 63.200 0.079 0.000 0.833 588 S HN 0.270 nan 8.310 nan 0.000 0.466 589 S N 1.496 117.310 115.700 0.189 0.000 2.392 589 S HA -0.219 4.253 4.470 0.003 0.000 0.232 589 S C 1.593 176.372 174.600 0.299 0.000 1.041 589 S CA 1.459 59.820 58.200 0.268 0.000 1.026 589 S CB -0.913 62.473 63.200 0.310 0.000 0.845 589 S HN 0.530 nan 8.310 nan 0.000 0.465 590 F N 2.224 122.172 119.950 -0.002 0.000 2.293 590 F HA 0.229 4.758 4.527 0.003 0.000 0.297 590 F C 2.086 177.773 175.800 -0.188 0.000 1.089 590 F CA 1.244 59.058 58.000 -0.310 0.000 1.377 590 F CB -0.317 38.386 39.000 -0.496 0.000 1.051 590 F HN 0.164 nan 8.300 nan 0.000 0.511 591 E N -0.033 120.102 120.200 -0.110 0.000 2.299 591 E HA -0.043 4.309 4.350 0.003 0.000 0.193 591 E C 1.500 178.014 176.600 -0.145 0.000 0.998 591 E CA 0.720 57.001 56.400 -0.198 0.000 0.851 591 E CB -0.680 28.965 29.700 -0.093 0.000 0.795 591 E HN 0.502 nan 8.360 nan 0.000 0.492 592 N N -0.346 118.331 118.700 -0.039 0.000 2.422 592 N HA -0.030 4.712 4.740 0.003 0.000 0.181 592 N C 1.494 177.018 175.510 0.022 0.000 1.080 592 N CA 0.104 53.124 53.050 -0.050 0.000 0.893 592 N CB 0.346 38.830 38.487 -0.005 0.000 0.973 592 N HN -0.103 nan 8.380 nan 0.000 0.456 593 V N 1.681 121.644 119.914 0.082 0.000 2.324 593 V HA -0.322 3.800 4.120 0.003 0.000 0.250 593 V C 2.181 178.256 176.094 -0.032 0.000 1.060 593 V CA 2.058 64.429 62.300 0.119 0.000 1.042 593 V CB -0.327 31.462 31.823 -0.056 0.000 0.650 593 V HN 0.522 nan 8.190 nan 0.000 0.450 594 K N 0.153 120.452 120.400 -0.169 0.000 2.190 594 K HA 0.040 4.363 4.320 0.003 0.000 0.202 594 K C 1.363 177.841 176.600 -0.204 0.000 1.045 594 K CA 0.724 56.885 56.287 -0.209 0.000 0.976 594 K CB -0.144 32.198 32.500 -0.264 0.000 0.849 594 K HN 0.217 nan 8.250 nan 0.000 0.468 595 E N 0.628 120.702 120.200 -0.210 0.000 2.341 595 E HA 0.159 4.511 4.350 0.003 0.000 0.279 595 E C -0.251 176.175 176.600 -0.290 0.000 1.395 595 E CA -0.139 56.134 56.400 -0.213 0.000 1.648 595 E CB 0.350 29.945 29.700 -0.175 0.000 1.524 595 E HN 0.407 nan 8.360 nan 0.000 0.462 596 K N -1.159 119.020 120.400 -0.369 0.000 2.655 596 K HA -0.038 4.284 4.320 0.003 0.000 0.239 596 K C 0.131 176.325 176.600 -0.676 0.000 2.785 596 K CA 0.291 56.195 56.287 -0.639 0.000 1.462 596 K CB -1.112 30.853 32.500 -0.892 0.000 3.026 596 K HN 0.173 nan 8.250 nan 0.000 0.359 597 W N 1.646 122.879 121.300 -0.113 0.000 2.381 597 W HA -0.066 4.596 4.660 0.003 0.000 0.321 597 W C 2.036 178.403 176.519 -0.253 0.000 1.196 597 W CA 1.020 58.278 57.345 -0.146 0.000 1.304 597 W CB -0.708 28.687 29.460 -0.108 0.000 1.166 597 W HN 0.013 nan 8.180 nan 0.000 0.473 598 V N 1.416 121.281 119.914 -0.082 0.000 2.231 598 V HA -0.306 3.816 4.120 0.003 0.000 0.250 598 V C -0.410 175.507 176.094 -0.296 0.000 1.058 598 V CA 2.537 64.648 62.300 -0.315 0.000 1.022 598 V CB -2.053 29.579 31.823 -0.317 0.000 0.640 598 V HN -0.018 nan 8.190 nan 0.000 0.445 599 P HA -0.218 nan 4.420 nan 0.000 0.214 599 P C 1.668 178.906 177.300 -0.104 0.000 1.163 599 P CA 1.744 64.747 63.100 -0.162 0.000 0.889 599 P CB -0.084 31.510 31.700 -0.176 0.000 0.790 600 E N -1.243 118.891 120.200 -0.110 0.000 2.284 600 E HA -0.197 4.155 4.350 0.003 0.000 0.200 600 E C 1.648 178.320 176.600 0.120 0.000 1.008 600 E CA 0.825 57.245 56.400 0.034 0.000 0.829 600 E CB -0.401 29.357 29.700 0.097 0.000 0.744 600 E HN 0.228 nan 8.360 nan 0.000 0.491 601 I N -1.125 119.375 120.570 -0.117 0.000 3.939 601 I HA -0.061 4.111 4.170 0.003 0.000 0.313 601 I C 1.499 177.512 176.117 -0.173 0.000 1.274 601 I CA 0.419 61.497 61.300 -0.370 0.000 1.301 601 I CB 0.581 38.146 38.000 -0.725 0.000 1.105 601 I HN 0.012 nan 8.210 nan 0.000 0.427 602 T N -1.432 113.054 114.554 -0.113 0.000 3.034 602 T HA -0.046 4.306 4.350 0.003 0.000 0.248 602 T C 1.781 176.519 174.700 0.064 0.000 1.040 602 T CA 0.444 62.549 62.100 0.007 0.000 1.107 602 T CB -0.184 68.650 68.868 -0.057 0.000 0.932 602 T HN 0.307 nan 8.240 nan 0.000 0.474 603 H N 0.784 119.819 119.070 -0.058 0.000 2.555 603 H HA 0.065 4.623 4.556 0.003 0.000 0.269 603 H C 1.407 176.660 175.328 -0.124 0.000 0.988 603 H CA 0.906 56.901 56.048 -0.089 0.000 1.178 603 H CB -0.070 29.618 29.762 -0.124 0.000 1.373 603 H HN 0.349 nan 8.280 nan 0.000 0.588 604 H N -0.793 118.338 119.070 0.102 0.000 2.348 604 H HA 0.238 4.796 4.556 0.003 0.000 0.306 604 H C 0.252 175.636 175.328 0.093 0.000 1.034 604 H CA 0.780 56.898 56.048 0.117 0.000 1.395 604 H CB 0.141 30.062 29.762 0.265 0.000 1.495 604 H HN 0.209 nan 8.280 nan 0.000 0.616 605 C N 4.547 124.009 119.300 0.269 0.000 3.188 605 C HA 0.304 4.766 4.460 0.003 0.000 0.230 605 C C -2.384 172.753 174.990 0.244 0.000 1.239 605 C CA -1.110 58.059 59.018 0.252 0.000 1.494 605 C CB 0.304 28.245 27.740 0.335 0.000 1.798 605 C HN 0.290 nan 8.230 nan 0.000 0.458 606 P HA 0.354 nan 4.420 nan 0.000 0.280 606 P C -0.065 177.290 177.300 0.092 0.000 1.244 606 P CA 0.352 63.557 63.100 0.176 0.000 0.784 606 P CB 1.335 33.105 31.700 0.117 0.000 0.913 607 K N -1.023 119.402 120.400 0.042 0.000 3.423 607 K HA -0.058 4.264 4.320 0.003 0.000 0.275 607 K C -0.152 176.361 176.600 -0.144 0.000 1.344 607 K CA 1.367 57.621 56.287 -0.055 0.000 0.911 607 K CB -2.556 29.939 32.500 -0.010 0.000 1.503 607 K HN 0.741 nan 8.250 nan 0.000 0.499 608 T N 0.246 114.698 114.554 -0.170 0.000 2.728 608 T HA 0.523 4.875 4.350 0.003 0.000 0.296 608 T C -2.442 171.920 174.700 -0.564 0.000 0.940 608 T CA -1.866 60.108 62.100 -0.210 0.000 1.013 608 T CB 1.268 70.133 68.868 -0.005 0.000 0.912 608 T HN -0.095 nan 8.240 nan 0.000 0.484 609 P HA -0.111 nan 4.420 nan 0.000 0.264 609 P C -0.884 176.187 177.300 -0.381 0.000 1.139 609 P CA 0.419 63.269 63.100 -0.417 0.000 0.754 609 P CB -0.021 31.576 31.700 -0.171 0.000 0.737 610 F N 2.564 122.577 119.950 0.104 0.000 2.450 610 F HA 0.492 5.021 4.527 0.003 0.000 0.332 610 F C 0.790 176.641 175.800 0.084 0.000 1.093 610 F CA -0.949 57.120 58.000 0.115 0.000 1.003 610 F CB 1.063 40.100 39.000 0.062 0.000 1.151 610 F HN 0.097 nan 8.300 nan 0.000 0.474 611 L N 4.536 125.920 121.223 0.269 0.000 2.342 611 L HA 0.443 4.785 4.340 0.003 0.000 0.276 611 L C -1.041 175.931 176.870 0.171 0.000 0.997 611 L CA -1.059 53.876 54.840 0.159 0.000 0.838 611 L CB 1.616 43.707 42.059 0.054 0.000 1.224 611 L HN 0.606 nan 8.230 nan 0.000 0.416 612 L N 6.247 127.602 121.223 0.219 0.000 2.361 612 L HA 0.362 4.704 4.340 0.003 0.000 0.278 612 L C -0.949 176.140 176.870 0.366 0.000 1.113 612 L CA 0.193 55.207 54.840 0.289 0.000 0.849 612 L CB 1.111 43.332 42.059 0.271 0.000 1.155 612 L HN 0.315 nan 8.230 nan 0.000 0.452 613 V N 5.798 125.877 119.914 0.275 0.000 2.325 613 V HA 0.479 4.602 4.120 0.003 0.000 0.280 613 V C 0.836 176.882 176.094 -0.080 0.000 1.016 613 V CA -0.316 62.050 62.300 0.110 0.000 0.818 613 V CB 0.956 32.755 31.823 -0.039 0.000 1.019 613 V HN 0.946 nan 8.190 nan 0.000 0.434 614 G N 3.210 111.967 108.800 -0.071 0.000 2.380 614 G HA2 0.498 4.460 3.960 0.003 0.000 0.262 614 G HA3 0.498 4.460 3.960 0.003 0.000 0.262 614 G C -0.062 174.604 174.900 -0.390 0.000 1.243 614 G CA 0.118 44.788 45.100 -0.716 0.000 0.865 614 G HN 0.555 nan 8.290 nan 0.000 0.513 615 T N 1.233 115.523 114.554 -0.440 0.000 2.926 615 T HA 0.463 4.815 4.350 0.003 0.000 0.289 615 T C 0.056 174.667 174.700 -0.149 0.000 1.054 615 T CA -0.354 61.627 62.100 -0.199 0.000 1.015 615 T CB 1.459 70.244 68.868 -0.138 0.000 1.167 615 T HN 0.660 nan 8.240 nan 0.000 0.526 616 Q N 0.267 120.028 119.800 -0.064 0.000 2.470 616 Q HA -0.137 4.205 4.340 0.003 0.000 0.290 616 Q C 0.805 176.780 176.000 -0.042 0.000 1.353 616 Q CA 0.123 55.906 55.803 -0.033 0.000 0.787 616 Q CB -1.791 26.941 28.738 -0.011 0.000 1.158 616 Q HN 0.674 nan 8.270 nan 0.000 0.426 617 I N -0.581 119.960 120.570 -0.049 0.000 2.676 617 I HA -0.186 3.986 4.170 0.003 0.000 0.259 617 I C 2.267 178.365 176.117 -0.032 0.000 1.194 617 I CA 1.133 62.408 61.300 -0.041 0.000 1.473 617 I CB -0.531 37.441 38.000 -0.046 0.000 1.096 617 I HN 0.376 nan 8.210 nan 0.000 0.443 618 D N 3.061 123.438 120.400 -0.037 0.000 2.106 618 D HA -0.248 4.394 4.640 0.003 0.000 0.191 618 D C 1.846 178.128 176.300 -0.029 0.000 0.997 618 D CA 1.539 55.514 54.000 -0.041 0.000 0.834 618 D CB -0.730 40.032 40.800 -0.063 0.000 0.956 618 D HN 0.399 nan 8.370 nan 0.000 0.448 619 L N 0.022 121.232 121.223 -0.021 0.000 2.749 619 L HA 0.042 4.384 4.340 0.003 0.000 0.245 619 L C 2.671 179.538 176.870 -0.004 0.000 1.156 619 L CA -0.097 54.737 54.840 -0.009 0.000 0.890 619 L CB -0.290 41.770 42.059 0.001 0.000 1.036 619 L HN 0.010 nan 8.230 nan 0.000 0.441 620 R N 0.455 120.951 120.500 -0.008 0.000 2.052 620 R HA -0.004 4.338 4.340 0.003 0.000 0.224 620 R C 0.290 176.589 176.300 -0.003 0.000 1.149 620 R CA 0.903 57.001 56.100 -0.003 0.000 0.962 620 R CB 0.136 30.433 30.300 -0.005 0.000 0.856 620 R HN 0.363 nan 8.270 nan 0.000 0.433 621 D N 1.437 121.833 120.400 -0.007 0.000 2.943 621 D HA 0.067 4.710 4.640 0.003 0.000 0.249 621 D C -0.866 175.428 176.300 -0.008 0.000 1.231 621 D CA 0.193 54.189 54.000 -0.007 0.000 0.979 621 D CB 0.329 41.123 40.800 -0.009 0.000 1.053 621 D HN 0.113 nan 8.370 nan 0.000 0.504 622 D N 0.468 120.865 120.400 -0.005 0.000 2.330 622 D HA 0.188 4.830 4.640 0.003 0.000 0.249 622 D C -1.933 174.366 176.300 -0.001 0.000 1.306 622 D CA -1.949 52.047 54.000 -0.005 0.000 0.956 622 D CB 1.829 42.624 40.800 -0.008 0.000 1.261 622 D HN -0.201 nan 8.370 nan 0.000 0.544 623 P HA -0.339 nan 4.420 nan 0.000 0.216 623 P C 1.328 178.630 177.300 0.004 0.000 1.062 623 P CA 2.552 65.653 63.100 0.001 0.000 0.995 623 P CB 0.049 31.749 31.700 -0.000 0.000 0.762 624 S N -1.810 113.893 115.700 0.004 0.000 2.382 624 S HA -0.175 4.297 4.470 0.003 0.000 0.228 624 S C 1.926 176.532 174.600 0.010 0.000 1.027 624 S CA 2.080 60.284 58.200 0.007 0.000 0.991 624 S CB -2.140 61.064 63.200 0.006 0.000 0.823 624 S HN 0.391 nan 8.310 nan 0.000 0.469 625 T N 2.446 117.007 114.554 0.011 0.000 2.652 625 T HA -0.017 4.336 4.350 0.003 0.000 0.267 625 T C 1.838 176.548 174.700 0.016 0.000 1.039 625 T CA 1.308 63.417 62.100 0.015 0.000 1.153 625 T CB -0.843 68.034 68.868 0.014 0.000 0.863 625 T HN 0.337 nan 8.240 nan 0.000 0.428 626 I N 2.570 123.147 120.570 0.012 0.000 2.423 626 I HA -0.117 4.055 4.170 0.003 0.000 0.254 626 I C 3.126 179.250 176.117 0.012 0.000 1.151 626 I CA 1.808 63.115 61.300 0.012 0.000 1.421 626 I CB -1.994 36.011 38.000 0.008 0.000 1.079 626 I HN 0.609 nan 8.210 nan 0.000 0.431 627 E N 1.896 122.102 120.200 0.011 0.000 2.006 627 E HA -0.205 4.147 4.350 0.003 0.000 0.192 627 E C 2.435 179.043 176.600 0.013 0.000 0.993 627 E CA 1.763 58.169 56.400 0.011 0.000 0.808 627 E CB -0.932 28.774 29.700 0.009 0.000 0.764 627 E HN 0.555 nan 8.360 nan 0.000 0.449 628 K N 0.413 120.822 120.400 0.015 0.000 2.574 628 K HA 0.317 4.639 4.320 0.003 0.000 0.193 628 K C 1.993 178.606 176.600 0.021 0.000 1.035 628 K CA 1.432 57.730 56.287 0.018 0.000 0.982 628 K CB -0.914 31.598 32.500 0.020 0.000 0.795 628 K HN 0.801 nan 8.250 nan 0.000 0.491 629 L N -5.717 115.519 121.223 0.021 0.000 2.749 629 L HA 0.598 4.940 4.340 0.003 0.000 0.242 629 L C 2.090 178.973 176.870 0.021 0.000 1.103 629 L CA 0.736 55.591 54.840 0.024 0.000 0.906 629 L CB 0.341 42.417 42.059 0.030 0.000 1.228 629 L HN -0.052 nan 8.230 nan 0.000 0.517 630 A N 0.093 122.923 122.820 0.017 0.000 2.276 630 A HA 0.146 4.468 4.320 0.003 0.000 0.212 630 A C 1.896 179.488 177.584 0.013 0.000 1.230 630 A CA 0.582 52.627 52.037 0.014 0.000 0.844 630 A CB -0.393 18.613 19.000 0.011 0.000 0.860 630 A HN 0.438 nan 8.150 nan 0.000 0.486 631 K N -1.020 119.388 120.400 0.014 0.000 2.438 631 K HA 0.199 4.521 4.320 0.003 0.000 0.206 631 K C 0.569 177.178 176.600 0.015 0.000 1.081 631 K CA 0.016 56.311 56.287 0.013 0.000 1.053 631 K CB 0.178 32.686 32.500 0.013 0.000 0.908 631 K HN 0.394 nan 8.250 nan 0.000 0.556 632 N N 0.993 119.704 118.700 0.017 0.000 2.332 632 N HA -0.029 4.713 4.740 0.003 0.000 0.190 632 N C 0.067 175.589 175.510 0.019 0.000 1.117 632 N CA 0.590 53.652 53.050 0.019 0.000 0.883 632 N CB 0.766 39.267 38.487 0.024 0.000 1.089 632 N HN 0.166 nan 8.380 nan 0.000 0.480 633 K N -0.345 120.066 120.400 0.018 0.000 3.384 633 K HA -0.106 4.216 4.320 0.003 0.000 0.249 633 K C -0.743 175.868 176.600 0.019 0.000 1.267 633 K CA 0.338 56.635 56.287 0.016 0.000 0.906 633 K CB -1.299 31.210 32.500 0.015 0.000 1.592 633 K HN -0.025 nan 8.250 nan 0.000 0.549 634 Q N 1.987 121.801 119.800 0.023 0.000 2.249 634 Q HA 0.461 4.803 4.340 0.003 0.000 0.226 634 Q C 0.124 176.136 176.000 0.020 0.000 0.983 634 Q CA -0.051 55.768 55.803 0.027 0.000 0.930 634 Q CB 1.304 30.063 28.738 0.035 0.000 1.193 634 Q HN 0.441 nan 8.270 nan 0.000 0.508 635 K N -0.800 119.611 120.400 0.019 0.000 2.568 635 K HA 0.498 4.820 4.320 0.003 0.000 0.273 635 K C -3.171 173.432 176.600 0.004 0.000 0.951 635 K CA -1.974 54.319 56.287 0.009 0.000 0.854 635 K CB 0.644 33.145 32.500 0.001 0.000 1.424 635 K HN 0.166 nan 8.250 nan 0.000 0.427 636 P HA 0.332 nan 4.420 nan 0.000 0.276 636 P C -0.317 176.970 177.300 -0.021 0.000 1.243 636 P CA -0.370 62.733 63.100 0.006 0.000 0.768 636 P CB 0.239 31.945 31.700 0.011 0.000 0.856 637 I N 2.982 123.524 120.570 -0.048 0.000 2.581 637 I HA -0.015 4.157 4.170 0.003 0.000 0.285 637 I C 1.397 177.490 176.117 -0.039 0.000 1.129 637 I CA 0.522 61.730 61.300 -0.152 0.000 1.397 637 I CB -0.187 37.557 38.000 -0.427 0.000 1.399 637 I HN 0.384 nan 8.210 nan 0.000 0.537 638 T N 5.132 119.662 114.554 -0.038 0.000 2.940 638 T HA 0.143 4.495 4.350 0.003 0.000 0.309 638 T C -1.652 173.105 174.700 0.095 0.000 1.056 638 T CA -1.353 60.762 62.100 0.025 0.000 1.137 638 T CB 0.788 69.663 68.868 0.011 0.000 0.976 638 T HN 0.377 nan 8.240 nan 0.000 0.547 639 P HA 0.017 nan 4.420 nan 0.000 0.234 639 P C 0.333 177.851 177.300 0.363 0.000 1.162 639 P CA 0.693 64.013 63.100 0.367 0.000 0.759 639 P CB -0.056 31.733 31.700 0.149 0.000 0.813 640 E N -2.675 117.632 120.200 0.179 0.000 2.399 640 E HA 0.031 4.383 4.350 0.003 0.000 0.205 640 E C 1.377 178.016 176.600 0.065 0.000 0.906 640 E CA 0.529 57.006 56.400 0.127 0.000 0.998 640 E CB -1.154 28.593 29.700 0.077 0.000 1.002 640 E HN 0.043 nan 8.360 nan 0.000 0.501 641 T N -0.014 114.543 114.554 0.006 0.000 3.085 641 T HA 0.177 4.529 4.350 0.003 0.000 0.263 641 T C 1.706 176.388 174.700 -0.030 0.000 1.127 641 T CA 0.887 62.971 62.100 -0.026 0.000 1.103 641 T CB 0.116 68.934 68.868 -0.084 0.000 0.921 641 T HN 0.260 nan 8.240 nan 0.000 0.510 642 A N 1.205 123.895 122.820 -0.216 0.000 1.993 642 A HA 0.293 4.615 4.320 0.003 0.000 0.207 642 A C 2.094 179.493 177.584 -0.307 0.000 1.224 642 A CA 0.387 52.195 52.037 -0.382 0.000 0.749 642 A CB -0.229 18.143 19.000 -1.045 0.000 0.884 642 A HN 0.356 nan 8.150 nan 0.000 0.467 643 E N 0.571 120.704 120.200 -0.112 0.000 2.085 643 E HA -0.225 4.127 4.350 0.003 0.000 0.194 643 E C 1.893 178.542 176.600 0.081 0.000 0.994 643 E CA 1.606 58.104 56.400 0.163 0.000 0.801 643 E CB -0.139 29.737 29.700 0.294 0.000 0.743 643 E HN 0.540 nan 8.360 nan 0.000 0.453 644 K N 0.376 120.809 120.400 0.055 0.000 2.031 644 K HA -0.294 4.028 4.320 0.003 0.000 0.228 644 K C 2.042 178.657 176.600 0.025 0.000 1.050 644 K CA 2.092 58.405 56.287 0.042 0.000 0.980 644 K CB -0.599 31.931 32.500 0.049 0.000 0.738 644 K HN 0.213 nan 8.250 nan 0.000 0.451 645 L N 0.459 121.689 121.223 0.011 0.000 2.034 645 L HA -0.289 4.053 4.340 0.003 0.000 0.217 645 L C 2.553 179.409 176.870 -0.024 0.000 1.077 645 L CA 2.133 56.945 54.840 -0.047 0.000 0.769 645 L CB -1.219 40.803 42.059 -0.062 0.000 0.890 645 L HN 0.553 nan 8.230 nan 0.000 0.435 646 A N 0.024 122.861 122.820 0.028 0.000 1.849 646 A HA -0.300 4.022 4.320 0.003 0.000 0.216 646 A C 2.110 179.729 177.584 0.058 0.000 1.225 646 A CA 2.249 54.329 52.037 0.072 0.000 0.653 646 A CB -0.752 18.320 19.000 0.119 0.000 0.844 646 A HN 0.425 nan 8.150 nan 0.000 0.453 647 R N 0.093 120.627 120.500 0.057 0.000 2.189 647 R HA -0.273 4.069 4.340 0.003 0.000 0.252 647 R C 1.793 178.111 176.300 0.030 0.000 1.134 647 R CA 2.268 58.394 56.100 0.045 0.000 0.954 647 R CB -1.560 28.763 30.300 0.038 0.000 0.890 647 R HN 0.862 nan 8.270 nan 0.000 0.443 648 D N 0.012 120.417 120.400 0.008 0.000 2.277 648 D HA -0.048 4.594 4.640 0.003 0.000 0.208 648 D C 1.837 178.126 176.300 -0.019 0.000 0.962 648 D CA 0.545 54.538 54.000 -0.012 0.000 0.865 648 D CB 0.089 40.868 40.800 -0.036 0.000 0.939 648 D HN 0.224 nan 8.370 nan 0.000 0.510 649 L N -0.975 120.242 121.223 -0.011 0.000 2.463 649 L HA 0.216 4.558 4.340 0.003 0.000 0.219 649 L C 0.452 177.361 176.870 0.065 0.000 1.088 649 L CA 0.074 54.903 54.840 -0.020 0.000 0.849 649 L CB 0.121 42.137 42.059 -0.071 0.000 1.012 649 L HN -0.078 nan 8.230 nan 0.000 0.468 650 K N -1.241 119.223 120.400 0.106 0.000 3.434 650 K HA -0.115 4.207 4.320 0.003 0.000 0.303 650 K C 0.238 177.000 176.600 0.270 0.000 1.351 650 K CA 0.777 57.167 56.287 0.172 0.000 0.900 650 K CB -2.229 30.398 32.500 0.211 0.000 1.385 650 K HN 0.309 nan 8.250 nan 0.000 0.477 651 A N 0.555 123.511 122.820 0.226 0.000 2.555 651 A HA 0.274 4.596 4.320 0.003 0.000 0.233 651 A C 1.879 179.562 177.584 0.165 0.000 1.060 651 A CA 0.261 52.446 52.037 0.247 0.000 0.759 651 A CB 0.205 19.319 19.000 0.190 0.000 0.995 651 A HN 0.572 nan 8.150 nan 0.000 0.506 652 V N -0.097 119.897 119.914 0.132 0.000 2.261 652 V HA 0.037 4.159 4.120 0.003 0.000 0.246 652 V C 0.910 177.052 176.094 0.081 0.000 1.047 652 V CA 1.976 64.315 62.300 0.066 0.000 1.015 652 V CB -0.900 30.936 31.823 0.021 0.000 0.642 652 V HN 0.857 nan 8.190 nan 0.000 0.446 653 K N -1.712 118.751 120.400 0.105 0.000 2.579 653 K HA 0.324 4.646 4.320 0.003 0.000 0.284 653 K C -2.116 174.604 176.600 0.200 0.000 0.990 653 K CA -0.802 55.556 56.287 0.118 0.000 0.880 653 K CB 2.480 35.017 32.500 0.061 0.000 1.488 653 K HN 0.168 nan 8.250 nan 0.000 0.425 654 Y N 2.516 122.854 120.300 0.062 0.000 2.326 654 Y HA 0.456 5.008 4.550 0.003 0.000 0.337 654 Y C -1.045 174.879 175.900 0.041 0.000 1.023 654 Y CA -0.813 57.338 58.100 0.085 0.000 1.143 654 Y CB 0.823 39.352 38.460 0.115 0.000 1.183 654 Y HN 0.236 nan 8.280 nan 0.000 0.485 655 V N 4.391 124.272 119.914 -0.055 0.000 2.656 655 V HA 0.640 4.762 4.120 0.003 0.000 0.307 655 V C -0.904 175.000 176.094 -0.316 0.000 1.051 655 V CA -0.775 61.365 62.300 -0.266 0.000 0.893 655 V CB 1.977 33.708 31.823 -0.153 0.000 0.999 655 V HN 0.746 nan 8.190 nan 0.000 0.426 656 E N 3.157 123.121 120.200 -0.393 0.000 2.191 656 E HA 0.695 5.047 4.350 0.003 0.000 0.274 656 E C -0.686 175.813 176.600 -0.168 0.000 0.948 656 E CA -0.143 56.087 56.400 -0.283 0.000 0.802 656 E CB 1.963 31.464 29.700 -0.332 0.000 1.137 656 E HN 1.196 nan 8.360 nan 0.000 0.397 657 C N -0.115 119.112 119.300 -0.120 0.000 3.288 657 C HA 0.766 5.228 4.460 0.003 0.000 0.318 657 C C -0.260 174.705 174.990 -0.042 0.000 1.356 657 C CA -0.894 58.086 59.018 -0.063 0.000 1.359 657 C CB 1.547 29.270 27.740 -0.028 0.000 1.688 657 C HN 0.571 nan 8.230 nan 0.000 0.467 658 S N -0.488 115.206 115.700 -0.010 0.000 2.513 658 S HA 0.745 5.217 4.470 0.003 0.000 0.299 658 S C 0.604 175.234 174.600 0.049 0.000 1.087 658 S CA 0.282 58.482 58.200 0.000 0.000 1.012 658 S CB 1.688 64.872 63.200 -0.026 0.000 1.044 658 S HN 1.661 nan 8.310 nan 0.000 0.485 659 A N 3.640 126.513 122.820 0.088 0.000 1.956 659 A HA 0.213 4.535 4.320 0.003 0.000 0.212 659 A C 1.725 179.376 177.584 0.112 0.000 1.188 659 A CA 0.374 52.548 52.037 0.228 0.000 0.675 659 A CB -0.693 18.579 19.000 0.454 0.000 0.845 659 A HN 0.688 nan 8.150 nan 0.000 0.455 660 L N -0.132 120.963 121.223 -0.213 0.000 1.976 660 L HA -0.129 4.213 4.340 0.003 0.000 0.209 660 L C 2.532 179.271 176.870 -0.217 0.000 1.071 660 L CA 2.648 57.203 54.840 -0.475 0.000 0.746 660 L CB -0.529 41.288 42.059 -0.403 0.000 0.890 660 L HN 0.356 nan 8.230 nan 0.000 0.432 661 T N -1.761 112.722 114.554 -0.118 0.000 3.035 661 T HA -0.039 4.313 4.350 0.003 0.000 0.259 661 T C 0.839 175.523 174.700 -0.027 0.000 1.078 661 T CA 0.648 62.706 62.100 -0.069 0.000 1.132 661 T CB 0.084 68.919 68.868 -0.055 0.000 0.900 661 T HN 0.436 nan 8.240 nan 0.000 0.480 662 Q N -0.331 119.467 119.800 -0.002 0.000 2.374 662 Q HA -0.203 4.139 4.340 0.003 0.000 0.218 662 Q C 0.497 176.509 176.000 0.021 0.000 0.691 662 Q CA 0.599 56.421 55.803 0.032 0.000 1.340 662 Q CB -1.248 27.513 28.738 0.038 0.000 1.498 662 Q HN 0.605 nan 8.270 nan 0.000 0.739 663 R N 0.262 120.761 120.500 -0.002 0.000 2.288 663 R HA 0.333 4.675 4.340 0.003 0.000 0.330 663 R C 1.069 177.359 176.300 -0.016 0.000 1.069 663 R CA 1.312 57.406 56.100 -0.010 0.000 0.941 663 R CB 0.320 30.607 30.300 -0.022 0.000 0.998 663 R HN 0.319 nan 8.270 nan 0.000 0.452 664 G N 3.228 112.021 108.800 -0.012 0.000 2.307 664 G HA2 -0.301 3.661 3.960 0.003 0.000 0.210 664 G HA3 -0.301 3.661 3.960 0.003 0.000 0.210 664 G C 0.444 175.341 174.900 -0.004 0.000 1.005 664 G CA 0.134 45.216 45.100 -0.031 0.000 0.634 664 G HN 0.560 nan 8.290 nan 0.000 0.496 665 L N 1.183 122.430 121.223 0.040 0.000 2.056 665 L HA 0.371 4.713 4.340 0.003 0.000 0.207 665 L C 2.480 179.431 176.870 0.135 0.000 1.078 665 L CA 3.097 58.003 54.840 0.110 0.000 0.749 665 L CB -0.459 41.681 42.059 0.134 0.000 0.901 665 L HN 0.309 nan 8.230 nan 0.000 0.433 666 K N -0.409 120.055 120.400 0.106 0.000 2.148 666 K HA -0.178 4.144 4.320 0.003 0.000 0.204 666 K C 1.937 178.602 176.600 0.108 0.000 1.050 666 K CA 1.341 57.710 56.287 0.137 0.000 0.942 666 K CB -0.225 32.346 32.500 0.118 0.000 0.724 666 K HN 0.541 nan 8.250 nan 0.000 0.446 667 N N 0.336 119.068 118.700 0.053 0.000 2.120 667 N HA -0.160 4.582 4.740 0.003 0.000 0.188 667 N C 1.500 176.996 175.510 -0.024 0.000 1.024 667 N CA 1.235 54.294 53.050 0.014 0.000 0.852 667 N CB -0.277 38.201 38.487 -0.015 0.000 1.003 667 N HN -0.103 nan 8.380 nan 0.000 0.424 668 V N -0.200 119.677 119.914 -0.062 0.000 2.250 668 V HA -0.259 3.863 4.120 0.003 0.000 0.250 668 V C 1.806 177.710 176.094 -0.318 0.000 1.060 668 V CA 1.991 64.146 62.300 -0.241 0.000 1.030 668 V CB -0.719 30.858 31.823 -0.411 0.000 0.643 668 V HN 0.321 nan 8.190 nan 0.000 0.445 669 F N -0.297 119.500 119.950 -0.255 0.000 2.234 669 F HA -0.054 4.476 4.527 0.004 0.000 0.296 669 F C 2.183 177.899 175.800 -0.140 0.000 1.089 669 F CA 1.375 59.196 58.000 -0.299 0.000 1.343 669 F CB -0.533 37.989 39.000 -0.796 0.000 1.040 669 F HN 0.176 nan 8.300 nan 0.000 0.498 670 D N 0.264 120.702 120.400 0.062 0.000 2.106 670 D HA -0.173 4.469 4.640 0.003 0.000 0.191 670 D C 2.083 178.363 176.300 -0.033 0.000 0.997 670 D CA 1.271 55.290 54.000 0.031 0.000 0.834 670 D CB -0.256 40.573 40.800 0.049 0.000 0.956 670 D HN 0.052 nan 8.370 nan 0.000 0.448 671 E N -0.490 119.677 120.200 -0.056 0.000 2.478 671 E HA 0.028 4.380 4.350 0.003 0.000 0.198 671 E C 1.325 177.867 176.600 -0.097 0.000 1.046 671 E CA 0.203 56.558 56.400 -0.075 0.000 0.870 671 E CB 0.142 29.794 29.700 -0.080 0.000 0.818 671 E HN 0.238 nan 8.360 nan 0.000 0.527 672 A N -0.372 122.375 122.820 -0.121 0.000 2.252 672 A HA 0.167 4.490 4.320 0.003 0.000 0.213 672 A C 1.977 179.498 177.584 -0.105 0.000 1.188 672 A CA -0.145 51.822 52.037 -0.117 0.000 0.863 672 A CB 0.089 18.991 19.000 -0.162 0.000 0.893 672 A HN 0.131 nan 8.150 nan 0.000 0.495 673 I N -0.777 119.721 120.570 -0.120 0.000 2.480 673 I HA -0.081 4.091 4.170 0.003 0.000 0.251 673 I C 2.151 178.156 176.117 -0.187 0.000 1.124 673 I CA 0.594 61.765 61.300 -0.216 0.000 1.444 673 I CB -0.027 37.758 38.000 -0.358 0.000 1.098 673 I HN 0.340 nan 8.210 nan 0.000 0.428 674 L N 1.244 122.399 121.223 -0.115 0.000 2.313 674 L HA 0.097 4.439 4.340 0.003 0.000 0.214 674 L C 2.262 179.097 176.870 -0.058 0.000 1.119 674 L CA 1.517 56.314 54.840 -0.071 0.000 0.809 674 L CB -0.675 41.361 42.059 -0.038 0.000 0.933 674 L HN 0.127 nan 8.230 nan 0.000 0.449 675 A N -1.052 121.728 122.820 -0.066 0.000 2.132 675 A HA 0.355 4.677 4.320 0.003 0.000 0.213 675 A C 2.190 179.733 177.584 -0.069 0.000 1.154 675 A CA 0.815 52.818 52.037 -0.056 0.000 0.753 675 A CB -0.521 18.450 19.000 -0.048 0.000 0.826 675 A HN 0.442 nan 8.150 nan 0.000 0.469 676 A N -0.713 122.057 122.820 -0.084 0.000 2.238 676 A HA 0.513 4.835 4.320 0.003 0.000 0.210 676 A C 0.785 178.328 177.584 -0.068 0.000 1.179 676 A CA 0.080 52.067 52.037 -0.084 0.000 0.827 676 A CB -0.317 18.627 19.000 -0.094 0.000 0.856 676 A HN 0.472 nan 8.150 nan 0.000 0.488 677 L N 0.000 121.186 121.223 -0.062 0.000 2.949 677 L HA 0.000 4.342 4.340 0.003 0.000 0.249 677 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 677 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 677 L HN 0.000 nan 8.230 nan 0.000 0.502