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_D 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 0.000 177.342 177.300 0.070 0.000 1.155 501 P CA 0.000 63.105 63.100 0.009 0.000 0.800 501 P CB 0.000 31.710 31.700 0.017 0.000 0.726 502 Q N 1.683 121.534 119.800 0.084 0.000 3.555 502 Q HA 0.061 4.608 4.340 0.344 0.000 0.401 502 Q C 0.399 176.497 176.000 0.163 0.000 1.052 502 Q CA 1.669 57.558 55.803 0.143 0.000 1.214 502 Q CB 0.247 29.125 28.738 0.233 0.000 1.150 502 Q HN 0.626 nan 8.270 nan 0.000 0.509 503 T N 3.719 118.338 114.554 0.110 0.000 2.900 503 T HA 0.497 5.053 4.350 0.344 0.000 0.307 503 T C 0.143 174.896 174.700 0.088 0.000 1.065 503 T CA 0.155 62.313 62.100 0.096 0.000 1.105 503 T CB 0.319 69.230 68.868 0.072 0.000 0.979 503 T HN 0.567 nan 8.240 nan 0.000 0.544 504 I N 1.352 121.974 120.570 0.086 0.000 2.667 504 I HA 0.268 4.645 4.170 0.344 0.000 0.288 504 I C -0.564 175.602 176.117 0.082 0.000 1.267 504 I CA -0.802 60.532 61.300 0.056 0.000 1.055 504 I CB 2.484 40.505 38.000 0.034 0.000 1.294 504 I HN 0.502 nan 8.210 nan 0.000 0.429 505 K N 4.664 125.083 120.400 0.031 0.000 2.263 505 K HA 0.572 5.099 4.320 0.344 0.000 0.272 505 K C -1.234 175.345 176.600 -0.035 0.000 1.033 505 K CA -0.347 55.960 56.287 0.034 0.000 0.884 505 K CB 1.532 33.997 32.500 -0.059 0.000 1.107 505 K HN 0.589 nan 8.250 nan 0.000 0.460 506 C N 4.919 124.275 119.300 0.092 0.000 2.340 506 C HA 0.635 5.302 4.460 0.344 0.000 0.323 506 C C -0.903 174.181 174.990 0.157 0.000 1.260 506 C CA -0.588 58.463 59.018 0.056 0.000 1.464 506 C CB 0.298 28.107 27.740 0.116 0.000 2.156 506 C HN 0.662 nan 8.230 nan 0.000 0.476 507 V N 7.855 127.776 119.914 0.012 0.000 2.487 507 V HA 0.753 5.079 4.120 0.344 0.000 0.298 507 V C -0.913 175.314 176.094 0.220 0.000 1.028 507 V CA -0.209 62.185 62.300 0.157 0.000 0.860 507 V CB 1.918 33.825 31.823 0.140 0.000 0.991 507 V HN 0.689 nan 8.190 nan 0.000 0.427 508 V N 7.762 127.810 119.914 0.224 0.000 2.333 508 V HA 0.604 4.930 4.120 0.344 0.000 0.274 508 V C 0.270 176.402 176.094 0.063 0.000 1.028 508 V CA 0.217 62.599 62.300 0.137 0.000 0.851 508 V CB 1.044 32.941 31.823 0.122 0.000 1.000 508 V HN 1.072 nan 8.190 nan 0.000 0.456 509 V N 2.889 122.779 119.914 -0.040 0.000 3.126 509 V HA 1.167 5.494 4.120 0.344 0.000 0.314 509 V C 0.033 175.694 176.094 -0.721 0.000 1.138 509 V CA 0.154 62.259 62.300 -0.326 0.000 1.034 509 V CB 1.895 33.600 31.823 -0.196 0.000 1.075 509 V HN 1.390 nan 8.190 nan 0.000 0.442 510 G N 0.739 108.669 108.800 -1.450 0.000 0.000 510 G HA2 0.215 4.381 3.960 0.344 0.000 0.000 510 G HA3 0.215 4.381 3.960 0.344 0.000 0.000 510 G C -1.578 172.919 174.900 -0.672 0.000 0.000 510 G CA -0.420 43.693 45.100 -1.645 0.000 0.000 510 G HN 1.017 nan 8.290 nan 0.000 0.000 511 D N 0.561 120.982 120.400 0.035 0.000 2.586 511 D HA 0.415 5.262 4.640 0.344 0.000 0.234 511 D C 1.392 177.769 176.300 0.130 0.000 1.132 511 D CA 1.496 55.682 54.000 0.310 0.000 0.860 511 D CB 0.608 41.589 40.800 0.303 0.000 1.159 511 D HN 0.937 nan 8.370 nan 0.000 0.490 512 G N 2.519 111.410 108.800 0.151 0.000 2.109 512 G HA2 0.303 4.469 3.960 0.344 0.000 0.249 512 G HA3 0.303 4.469 3.960 0.344 0.000 0.249 512 G C 0.342 175.276 174.900 0.056 0.000 1.126 512 G CA 0.260 45.407 45.100 0.079 0.000 0.923 512 G HN 1.093 nan 8.290 nan 0.000 0.439 513 A N 0.876 123.706 122.820 0.017 0.000 2.165 513 A HA 0.052 4.579 4.320 0.344 0.000 0.272 513 A C 1.074 178.688 177.584 0.050 0.000 1.398 513 A CA 1.231 53.285 52.037 0.027 0.000 0.726 513 A CB -1.719 17.304 19.000 0.040 0.000 1.179 513 A HN 2.477 nan 8.150 nan 0.000 0.327 514 V N -1.511 118.425 119.914 0.036 0.000 3.392 514 V HA 0.678 5.005 4.120 0.344 0.000 0.285 514 V C 1.521 177.626 176.094 0.018 0.000 1.582 514 V CA 1.047 63.372 62.300 0.042 0.000 1.034 514 V CB 0.240 32.099 31.823 0.060 0.000 0.846 514 V HN 2.746 nan 8.190 nan 0.000 0.431 515 G N 1.131 109.942 108.800 0.019 0.000 2.138 515 G HA2 -0.228 3.939 3.960 0.344 0.000 0.193 515 G HA3 -0.228 3.939 3.960 0.344 0.000 0.193 515 G C 0.651 175.556 174.900 0.009 0.000 0.998 515 G CA 0.450 45.567 45.100 0.027 0.000 0.668 515 G HN 0.431 nan 8.290 nan 0.000 0.516 516 K N -0.401 119.991 120.400 -0.014 0.000 2.049 516 K HA -0.214 4.313 4.320 0.344 0.000 0.219 516 K C 2.603 179.206 176.600 0.006 0.000 1.056 516 K CA 2.419 58.698 56.287 -0.013 0.000 0.946 516 K CB -0.377 32.090 32.500 -0.054 0.000 0.723 516 K HN 0.415 nan 8.250 nan 0.000 0.453 517 T N 0.634 115.170 114.554 -0.030 0.000 2.643 517 T HA -0.179 4.378 4.350 0.344 0.000 0.264 517 T C 2.131 176.781 174.700 -0.084 0.000 1.045 517 T CA 1.422 63.496 62.100 -0.043 0.000 1.155 517 T CB -0.462 68.353 68.868 -0.088 0.000 0.863 517 T HN 0.330 nan 8.240 nan 0.000 0.420 518 C N 1.934 121.148 119.300 -0.142 0.000 2.401 518 C HA -0.039 4.628 4.460 0.344 0.000 0.276 518 C C 2.784 177.741 174.990 -0.055 0.000 1.233 518 C CA 0.850 59.701 59.018 -0.278 0.000 1.753 518 C CB -1.431 26.045 27.740 -0.440 0.000 2.029 518 C HN 0.651 nan 8.230 nan 0.000 0.478 519 L N -0.357 120.899 121.223 0.054 0.000 2.141 519 L HA -0.055 4.491 4.340 0.344 0.000 0.209 519 L C 2.023 178.921 176.870 0.047 0.000 1.094 519 L CA 1.911 56.817 54.840 0.111 0.000 0.763 519 L CB -0.842 41.311 42.059 0.157 0.000 0.908 519 L HN 0.335 nan 8.230 nan 0.000 0.437 520 L N -0.105 121.120 121.223 0.003 0.000 2.465 520 L HA -0.034 4.513 4.340 0.344 0.000 0.224 520 L C 2.389 179.042 176.870 -0.361 0.000 1.145 520 L CA 0.661 55.414 54.840 -0.146 0.000 0.834 520 L CB -0.055 42.010 42.059 0.012 0.000 0.944 520 L HN 0.287 nan 8.230 nan 0.000 0.451 521 I N -2.188 118.253 120.570 -0.215 0.000 2.810 521 I HA -0.137 4.240 4.170 0.344 0.000 0.262 521 I C 2.570 178.600 176.117 -0.145 0.000 1.131 521 I CA 0.362 61.532 61.300 -0.218 0.000 1.453 521 I CB 0.066 37.971 38.000 -0.159 0.000 1.161 521 I HN 0.043 nan 8.210 nan 0.000 0.444 522 S N 0.357 116.031 115.700 -0.043 0.000 2.368 522 S HA -0.292 4.385 4.470 0.344 0.000 0.226 522 S C 2.105 176.696 174.600 -0.015 0.000 1.044 522 S CA 1.946 60.175 58.200 0.048 0.000 1.062 522 S CB -0.405 62.892 63.200 0.161 0.000 0.931 522 S HN 0.419 nan 8.310 nan 0.000 0.440 523 Y N 1.881 122.033 120.300 -0.246 0.000 2.097 523 Y HA -0.161 4.594 4.550 0.343 0.000 0.282 523 Y C 2.723 178.412 175.900 -0.353 0.000 1.152 523 Y CA 2.156 60.027 58.100 -0.381 0.000 1.136 523 Y CB -1.087 36.917 38.460 -0.759 0.000 0.975 523 Y HN 0.270 nan 8.280 nan 0.000 0.498 524 T N -1.370 112.893 114.554 -0.486 0.000 2.814 524 T HA -0.100 4.457 4.350 0.344 0.000 0.254 524 T C 1.744 176.267 174.700 -0.295 0.000 1.037 524 T CA 2.103 63.903 62.100 -0.500 0.000 1.143 524 T CB -0.611 67.904 68.868 -0.589 0.000 0.866 524 T HN 0.549 nan 8.240 nan 0.000 0.431 525 T N -0.435 113.993 114.554 -0.209 0.000 3.100 525 T HA 0.112 4.668 4.350 0.344 0.000 0.253 525 T C 0.815 175.464 174.700 -0.084 0.000 1.118 525 T CA 0.007 62.038 62.100 -0.115 0.000 1.058 525 T CB -0.327 68.500 68.868 -0.069 0.000 0.953 525 T HN 0.321 nan 8.240 nan 0.000 0.515 526 N N 1.872 120.516 118.700 -0.094 0.000 2.721 526 N HA -0.143 4.803 4.740 0.344 0.000 0.249 526 N C -0.462 175.048 175.510 -0.001 0.000 1.072 526 N CA 1.295 54.318 53.050 -0.046 0.000 0.710 526 N CB -0.506 37.946 38.487 -0.058 0.000 0.993 526 N HN 0.695 nan 8.380 nan 0.000 0.547 527 K N -0.071 120.341 120.400 0.020 0.000 2.579 527 K HA 0.441 4.967 4.320 0.344 0.000 0.284 527 K C -1.671 175.009 176.600 0.133 0.000 0.990 527 K CA -0.486 55.845 56.287 0.073 0.000 0.880 527 K CB 1.276 33.803 32.500 0.044 0.000 1.488 527 K HN -0.100 nan 8.250 nan 0.000 0.425 533 V N 1.683 121.335 119.914 -0.437 0.000 5.600 533 V HA 0.233 4.559 4.120 0.344 0.000 0.330 533 V C -2.838 173.136 176.094 -0.201 0.000 1.144 533 V CA -0.986 61.164 62.300 -0.250 0.000 1.883 533 V CB -0.657 31.102 31.823 -0.106 0.000 0.153 533 V HN 0.382 nan 8.190 nan 0.000 0.451 534 P HA 0.510 nan 4.420 nan 0.000 0.274 534 P C 0.296 177.487 177.300 -0.181 0.000 1.231 534 P CA 0.429 63.420 63.100 -0.181 0.000 0.790 534 P CB 1.077 32.682 31.700 -0.159 0.000 0.951 535 T N 0.278 114.691 114.554 -0.236 0.000 2.816 535 T HA 0.250 4.806 4.350 0.344 0.000 0.282 535 T C 1.306 175.829 174.700 -0.296 0.000 0.993 535 T CA -0.541 61.402 62.100 -0.260 0.000 0.994 535 T CB 0.835 69.493 68.868 -0.350 0.000 1.025 535 T HN 0.097 nan 8.240 nan 0.000 0.529 536 V N -0.599 119.202 119.914 -0.189 0.000 3.505 536 V HA 0.490 4.816 4.120 0.344 0.000 0.200 536 V C -0.635 175.441 176.094 -0.030 0.000 1.192 536 V CA 0.138 62.392 62.300 -0.077 0.000 1.397 536 V CB -0.120 31.706 31.823 0.006 0.000 1.403 536 V HN 0.783 nan 8.190 nan 0.000 0.489 537 F N 1.852 121.741 119.950 -0.100 0.000 3.588 537 F HA 0.358 5.100 4.527 0.358 0.000 0.396 537 F C -1.596 174.135 175.800 -0.116 0.000 1.213 537 F CA -1.085 56.873 58.000 -0.071 0.000 1.387 537 F CB 1.128 40.119 39.000 -0.015 0.000 2.059 537 F HN 0.449 nan 8.300 nan 0.000 0.754 538 D N 2.093 122.462 120.400 -0.052 0.000 2.505 538 D HA 0.239 5.085 4.640 0.344 0.000 0.250 538 D C -0.287 175.702 176.300 -0.519 0.000 1.164 538 D CA -0.499 53.354 54.000 -0.244 0.000 0.870 538 D CB 0.707 41.365 40.800 -0.236 0.000 1.160 538 D HN 0.412 nan 8.370 nan 0.000 0.549 539 N N 1.553 119.949 118.700 -0.507 0.000 2.305 539 N HA 0.075 5.022 4.740 0.344 0.000 0.232 539 N C -0.816 174.264 175.510 -0.717 0.000 1.274 539 N CA 0.408 53.073 53.050 -0.642 0.000 0.870 539 N CB 0.384 38.442 38.487 -0.715 0.000 1.105 539 N HN 0.429 nan 8.380 nan 0.000 0.436 540 Y N -0.895 119.286 120.300 -0.198 0.000 2.441 540 Y HA 0.446 5.201 4.550 0.341 0.000 0.334 540 Y C -0.525 175.322 175.900 -0.089 0.000 1.061 540 Y CA -1.070 56.960 58.100 -0.117 0.000 1.032 540 Y CB 1.527 39.942 38.460 -0.074 0.000 1.266 540 Y HN 0.502 nan 8.280 nan 0.000 0.441 541 A N 2.556 125.428 122.820 0.087 0.000 2.249 541 A HA 0.831 5.357 4.320 0.344 0.000 0.314 541 A C -0.750 176.847 177.584 0.022 0.000 1.290 541 A CA -0.402 51.663 52.037 0.046 0.000 0.893 541 A CB -0.147 18.861 19.000 0.014 0.000 1.165 541 A HN 1.025 nan 8.150 nan 0.000 0.530 542 V N 2.121 122.051 119.914 0.026 0.000 2.325 542 V HA 0.786 5.112 4.120 0.344 0.000 0.280 542 V C 0.452 176.560 176.094 0.023 0.000 1.016 542 V CA 0.203 62.478 62.300 -0.041 0.000 0.818 542 V CB 0.988 32.804 31.823 -0.011 0.000 1.019 542 V HN 1.173 nan 8.190 nan 0.000 0.434 543 T N 4.237 118.788 114.554 -0.006 0.000 3.151 543 T HA 0.612 5.168 4.350 0.344 0.000 0.332 543 T C 0.041 174.767 174.700 0.045 0.000 1.245 543 T CA -0.423 61.700 62.100 0.038 0.000 1.019 543 T CB -0.043 68.837 68.868 0.019 0.000 1.109 543 T HN 0.826 nan 8.240 nan 0.000 0.621 544 V N 2.932 122.921 119.914 0.125 0.000 2.904 544 V HA 0.594 4.921 4.120 0.344 0.000 0.305 544 V C 0.155 176.360 176.094 0.185 0.000 1.067 544 V CA -1.078 61.321 62.300 0.165 0.000 1.044 544 V CB 1.328 33.299 31.823 0.246 0.000 1.050 544 V HN 0.739 nan 8.190 nan 0.000 0.475 545 M N 3.893 123.583 119.600 0.150 0.000 2.227 545 M HA 0.641 5.327 4.480 0.344 0.000 0.335 545 M C -0.334 176.078 176.300 0.187 0.000 1.053 545 M CA -0.714 54.651 55.300 0.109 0.000 0.973 545 M CB 0.777 33.405 32.600 0.046 0.000 1.623 545 M HN 0.731 nan 8.290 nan 0.000 0.434 546 I N 1.221 121.937 120.570 0.244 0.000 2.806 546 I HA 0.616 4.992 4.170 0.344 0.000 0.272 546 I C 0.693 176.963 176.117 0.255 0.000 1.558 546 I CA 0.044 61.514 61.300 0.284 0.000 0.842 546 I CB 0.246 38.445 38.000 0.330 0.000 1.567 546 I HN 0.965 nan 8.210 nan 0.000 0.561 547 G N 1.747 110.615 108.800 0.113 0.000 2.547 547 G HA2 0.105 4.272 3.960 0.344 0.000 0.271 547 G HA3 0.105 4.272 3.960 0.344 0.000 0.271 547 G C 1.618 176.513 174.900 -0.008 0.000 1.209 547 G CA 1.163 46.300 45.100 0.061 0.000 0.959 547 G HN 2.349 nan 8.290 nan 0.000 0.563 548 G N -0.011 108.781 108.800 -0.012 0.000 2.816 548 G HA2 0.221 4.388 3.960 0.344 0.000 0.229 548 G HA3 0.221 4.388 3.960 0.344 0.000 0.229 548 G C 0.935 175.738 174.900 -0.162 0.000 1.158 548 G CA 3.272 48.335 45.100 -0.062 0.000 0.761 548 G HN 2.196 nan 8.290 nan 0.000 0.636 549 E N 0.794 120.775 120.200 -0.364 0.000 2.207 549 E HA 0.680 5.237 4.350 0.344 0.000 0.270 549 E C -2.637 173.552 176.600 -0.685 0.000 0.927 549 E CA -2.084 54.003 56.400 -0.521 0.000 0.799 549 E CB 0.900 30.249 29.700 -0.585 0.000 1.172 549 E HN 0.255 nan 8.360 nan 0.000 0.404 550 P HA 0.119 nan 4.420 nan 0.000 0.267 550 P C -1.107 175.996 177.300 -0.328 0.000 1.201 550 P CA 0.354 63.309 63.100 -0.241 0.000 0.775 550 P CB 0.130 31.758 31.700 -0.119 0.000 0.854 551 Y N -0.395 119.922 120.300 0.029 0.000 2.333 551 Y HA 0.215 4.972 4.550 0.345 0.000 0.324 551 Y C 0.302 176.229 175.900 0.044 0.000 1.033 551 Y CA -0.544 57.580 58.100 0.040 0.000 1.224 551 Y CB 0.469 38.962 38.460 0.055 0.000 1.120 551 Y HN 0.107 nan 8.280 nan 0.000 0.457 552 T N 5.383 120.055 114.554 0.195 0.000 2.978 552 T HA 0.147 4.704 4.350 0.344 0.000 0.278 552 T C -0.192 174.597 174.700 0.149 0.000 0.945 552 T CA -0.071 62.110 62.100 0.135 0.000 1.070 552 T CB -0.625 68.297 68.868 0.090 0.000 0.948 552 T HN 0.331 nan 8.240 nan 0.000 0.617 553 L N 4.272 125.589 121.223 0.156 0.000 2.278 553 L HA 0.627 5.173 4.340 0.344 0.000 0.287 553 L C 0.562 177.531 176.870 0.164 0.000 1.072 553 L CA -0.074 54.862 54.840 0.159 0.000 0.819 553 L CB 0.410 42.584 42.059 0.190 0.000 1.176 553 L HN 0.484 nan 8.230 nan 0.000 0.435 554 G N 6.107 115.016 108.800 0.181 0.000 2.338 554 G HA2 0.534 4.701 3.960 0.344 0.000 0.298 554 G HA3 0.534 4.701 3.960 0.344 0.000 0.298 554 G C -0.914 174.156 174.900 0.284 0.000 1.140 554 G CA -0.571 44.657 45.100 0.213 0.000 0.860 554 G HN 0.620 nan 8.290 nan 0.000 0.470 555 L N 2.781 124.138 121.223 0.223 0.000 2.384 555 L HA 0.334 4.881 4.340 0.344 0.000 0.261 555 L C -0.938 176.084 176.870 0.253 0.000 1.024 555 L CA -0.617 54.415 54.840 0.319 0.000 0.899 555 L CB 0.770 43.055 42.059 0.376 0.000 1.243 555 L HN 0.338 nan 8.230 nan 0.000 0.449 556 F N 0.742 120.786 119.950 0.158 0.000 2.420 556 F HA 0.300 5.030 4.527 0.338 0.000 0.352 556 F C 0.870 176.770 175.800 0.168 0.000 1.108 556 F CA -0.477 57.612 58.000 0.149 0.000 1.162 556 F CB 0.575 39.664 39.000 0.148 0.000 1.118 556 F HN 0.325 nan 8.300 nan 0.000 0.510 557 D N 0.965 121.528 120.400 0.273 0.000 2.253 557 D HA 0.435 5.281 4.640 0.344 0.000 0.249 557 D C 0.112 176.431 176.300 0.031 0.000 1.049 557 D CA 0.207 54.280 54.000 0.122 0.000 0.929 557 D CB 1.666 42.484 40.800 0.030 0.000 1.176 557 D HN 0.653 nan 8.370 nan 0.000 0.437 558 T N -2.111 112.332 114.554 -0.185 0.000 2.804 558 T HA 0.763 5.319 4.350 0.344 0.000 0.290 558 T C -1.094 173.235 174.700 -0.619 0.000 1.099 558 T CA -0.948 60.819 62.100 -0.554 0.000 1.011 558 T CB 1.358 70.202 68.868 -0.039 0.000 1.291 558 T HN 0.239 nan 8.240 nan 0.000 0.523 559 A N 0.248 122.680 122.820 -0.647 0.000 2.399 559 A HA 0.694 5.220 4.320 0.344 0.000 0.327 559 A C 1.296 178.866 177.584 -0.024 0.000 1.367 559 A CA -0.299 51.474 52.037 -0.441 0.000 0.842 559 A CB -0.033 18.461 19.000 -0.842 0.000 1.142 559 A HN 1.277 nan 8.150 nan 0.000 0.495 560 G N 1.061 109.848 108.800 -0.022 0.000 2.535 560 G HA2 -0.057 4.110 3.960 0.344 0.000 0.218 560 G HA3 -0.057 4.110 3.960 0.344 0.000 0.218 560 G C 0.637 175.738 174.900 0.334 0.000 1.122 560 G CA 0.350 45.561 45.100 0.183 0.000 0.769 560 G HN 0.760 nan 8.290 nan 0.000 0.549 561 Q N -0.280 119.671 119.800 0.252 0.000 2.373 561 Q HA 0.171 4.718 4.340 0.344 0.000 0.255 561 Q C 0.985 177.141 176.000 0.260 0.000 0.980 561 Q CA -0.282 55.675 55.803 0.257 0.000 0.882 561 Q CB 1.251 30.147 28.738 0.264 0.000 1.249 561 Q HN 0.373 nan 8.270 nan 0.000 0.438 562 E N 1.988 122.283 120.200 0.158 0.000 2.169 562 E HA -0.299 4.257 4.350 0.344 0.000 0.202 562 E C 0.763 177.399 176.600 0.059 0.000 1.016 562 E CA 1.904 58.356 56.400 0.087 0.000 0.817 562 E CB 0.218 29.937 29.700 0.031 0.000 0.736 562 E HN 0.628 nan 8.360 nan 0.000 0.462 563 D N -0.399 120.003 120.400 0.004 0.000 2.117 563 D HA -0.194 4.652 4.640 0.344 0.000 0.197 563 D C 1.595 177.760 176.300 -0.225 0.000 0.987 563 D CA 1.048 54.947 54.000 -0.169 0.000 0.829 563 D CB -0.519 40.104 40.800 -0.294 0.000 0.961 563 D HN 0.396 nan 8.370 nan 0.000 0.460 564 Y N 1.773 122.136 120.300 0.104 0.000 2.639 564 Y HA -0.081 4.496 4.550 0.046 0.000 0.297 564 Y C 1.587 177.595 175.900 0.179 0.000 1.151 564 Y CA 0.511 58.704 58.100 0.156 0.000 1.335 564 Y CB -0.406 38.136 38.460 0.137 0.000 0.994 564 Y HN -0.132 nan 8.280 nan 0.000 0.548 565 D N -0.279 120.256 120.400 0.225 0.000 2.271 565 D HA -0.159 4.687 4.640 0.344 0.000 0.207 565 D C 2.077 178.469 176.300 0.154 0.000 0.983 565 D CA 1.031 55.148 54.000 0.195 0.000 0.878 565 D CB -0.015 40.848 40.800 0.105 0.000 0.920 565 D HN 0.183 nan 8.370 nan 0.000 0.479 566 R N -0.321 120.248 120.500 0.116 0.000 2.052 566 R HA 0.181 4.727 4.340 0.344 0.000 0.224 566 R C 2.090 178.435 176.300 0.075 0.000 1.149 566 R CA 0.552 56.697 56.100 0.074 0.000 0.962 566 R CB -0.403 29.914 30.300 0.029 0.000 0.856 566 R HN 0.153 nan 8.270 nan 0.000 0.433 567 L N 0.072 121.361 121.223 0.110 0.000 2.376 567 L HA 0.101 4.647 4.340 0.344 0.000 0.219 567 L C 2.384 179.258 176.870 0.006 0.000 1.133 567 L CA 0.854 55.731 54.840 0.061 0.000 0.816 567 L CB -0.375 41.767 42.059 0.139 0.000 0.933 567 L HN 0.063 nan 8.230 nan 0.000 0.449 568 R N 0.736 121.325 120.500 0.150 0.000 2.075 568 R HA -0.084 4.462 4.340 0.344 0.000 0.232 568 R C -0.366 175.718 176.300 -0.360 0.000 1.126 568 R CA 1.259 57.449 56.100 0.148 0.000 0.963 568 R CB -1.037 29.466 30.300 0.338 0.000 0.858 568 R HN 0.299 nan 8.270 nan 0.000 0.435 569 P HA -0.107 nan 4.420 nan 0.000 0.221 569 P C 0.706 177.572 177.300 -0.724 0.000 1.145 569 P CA 1.118 63.768 63.100 -0.751 0.000 0.795 569 P CB -0.112 31.499 31.700 -0.147 0.000 0.775 570 L N -2.146 118.820 121.223 -0.429 0.000 2.610 570 L HA 0.058 4.605 4.340 0.344 0.000 0.232 570 L C 1.697 178.388 176.870 -0.298 0.000 1.149 570 L CA 0.769 55.438 54.840 -0.286 0.000 0.872 570 L CB -0.756 41.177 42.059 -0.209 0.000 0.992 570 L HN -0.098 nan 8.230 nan 0.000 0.447 571 S N -1.435 114.026 115.700 -0.399 0.000 2.556 571 S HA 0.103 4.780 4.470 0.344 0.000 0.216 571 S C 1.280 175.822 174.600 -0.096 0.000 0.970 571 S CA -0.093 57.952 58.200 -0.258 0.000 0.912 571 S CB 0.071 63.215 63.200 -0.093 0.000 0.790 571 S HN 0.360 nan 8.310 nan 0.000 0.504 572 Y N 1.011 121.256 120.300 -0.092 0.000 2.441 572 Y HA 0.311 5.065 4.550 0.340 0.000 0.288 572 Y C -1.949 173.902 175.900 -0.082 0.000 1.118 572 Y CA -1.836 56.253 58.100 -0.019 0.000 1.215 572 Y CB -2.056 36.444 38.460 0.066 0.000 1.118 572 Y HN 0.038 nan 8.280 nan 0.000 0.547 573 P HA -0.091 nan 4.420 nan 0.000 0.261 573 P C -0.163 177.090 177.300 -0.079 0.000 1.158 573 P CA 1.302 64.399 63.100 -0.006 0.000 0.758 573 P CB 0.120 31.801 31.700 -0.033 0.000 0.763 574 Q N -1.164 118.607 119.800 -0.048 0.000 2.494 574 Q HA -0.175 4.372 4.340 0.344 0.000 0.266 574 Q C -0.329 175.606 176.000 -0.109 0.000 1.053 574 Q CA 1.325 57.092 55.803 -0.061 0.000 1.029 574 Q CB -2.875 25.836 28.738 -0.045 0.000 1.423 574 Q HN 0.436 nan 8.270 nan 0.000 0.516 575 T N 0.920 115.385 114.554 -0.149 0.000 2.780 575 T HA 0.213 4.770 4.350 0.344 0.000 0.294 575 T C 0.465 175.038 174.700 -0.210 0.000 0.949 575 T CA -0.402 61.536 62.100 -0.270 0.000 1.074 575 T CB 0.526 69.085 68.868 -0.515 0.000 0.910 575 T HN 0.106 nan 8.240 nan 0.000 0.501 576 D N 2.330 122.615 120.400 -0.191 0.000 2.501 576 D HA 0.312 5.159 4.640 0.344 0.000 0.226 576 D C -0.168 176.037 176.300 -0.159 0.000 1.198 576 D CA 0.055 53.975 54.000 -0.133 0.000 0.830 576 D CB 0.852 41.605 40.800 -0.079 0.000 1.014 576 D HN 0.262 nan 8.370 nan 0.000 0.496 577 V N 0.776 120.538 119.914 -0.253 0.000 2.803 577 V HA 0.136 4.462 4.120 0.344 0.000 0.244 577 V C -1.932 174.002 176.094 -0.267 0.000 1.813 577 V CA -0.760 61.430 62.300 -0.183 0.000 0.835 577 V CB 0.698 32.453 31.823 -0.113 0.000 1.279 577 V HN -0.082 nan 8.190 nan 0.000 0.496 578 F N 5.937 125.901 119.950 0.024 0.000 2.470 578 F HA 0.735 5.467 4.527 0.341 0.000 0.329 578 F C 0.238 176.063 175.800 0.041 0.000 1.072 578 F CA -0.811 57.230 58.000 0.068 0.000 0.989 578 F CB 1.949 41.047 39.000 0.164 0.000 1.193 578 F HN 0.275 nan 8.300 nan 0.000 0.481 579 L N 3.554 124.928 121.223 0.252 0.000 2.388 579 L HA 0.418 4.964 4.340 0.344 0.000 0.267 579 L C -1.253 175.674 176.870 0.096 0.000 0.995 579 L CA -0.658 54.232 54.840 0.084 0.000 0.864 579 L CB 1.385 43.421 42.059 -0.039 0.000 1.216 579 L HN 0.273 nan 8.230 nan 0.000 0.430 580 V N 2.260 122.233 119.914 0.099 0.000 2.348 580 V HA 0.282 4.608 4.120 0.344 0.000 0.270 580 V C 0.148 176.287 176.094 0.075 0.000 1.037 580 V CA -0.380 61.950 62.300 0.049 0.000 0.872 580 V CB 1.351 33.214 31.823 0.067 0.000 1.002 580 V HN 0.753 nan 8.190 nan 0.000 0.464 581 C N 6.443 125.735 119.300 -0.014 0.000 2.355 581 C HA 0.839 5.505 4.460 0.344 0.000 0.332 581 C C -0.138 174.930 174.990 0.131 0.000 1.255 581 C CA -0.861 58.171 59.018 0.023 0.000 1.792 581 C CB 0.266 27.974 27.740 -0.053 0.000 2.300 581 C HN 0.850 nan 8.230 nan 0.000 0.515 582 F N 0.436 120.421 119.950 0.059 0.000 2.613 582 F HA 0.713 5.443 4.527 0.338 0.000 0.314 582 F C -0.300 175.553 175.800 0.088 0.000 1.075 582 F CA -0.867 57.197 58.000 0.107 0.000 0.945 582 F CB 1.225 40.338 39.000 0.188 0.000 1.310 582 F HN 0.390 nan 8.300 nan 0.000 0.467 583 S N 2.571 118.393 115.700 0.204 0.000 2.415 583 S HA 0.306 4.982 4.470 0.344 0.000 0.313 583 S C 0.880 175.567 174.600 0.144 0.000 1.067 583 S CA -0.501 57.725 58.200 0.042 0.000 1.099 583 S CB 0.552 63.808 63.200 0.093 0.000 0.991 583 S HN 0.729 nan 8.310 nan 0.000 0.491 584 V N 5.336 125.154 119.914 -0.159 0.000 2.357 584 V HA -0.220 4.106 4.120 0.344 0.000 0.257 584 V C 2.153 178.329 176.094 0.137 0.000 1.082 584 V CA 2.582 64.929 62.300 0.079 0.000 1.078 584 V CB -0.529 31.242 31.823 -0.087 0.000 0.663 584 V HN 0.965 nan 8.190 nan 0.000 0.455 585 V N -2.961 117.001 119.914 0.079 0.000 3.633 585 V HA 0.343 4.669 4.120 0.344 0.000 0.283 585 V C 0.629 176.772 176.094 0.083 0.000 1.305 585 V CA 0.734 63.074 62.300 0.066 0.000 1.153 585 V CB 0.473 32.320 31.823 0.039 0.000 0.950 585 V HN 0.359 nan 8.190 nan 0.000 0.432 586 S N 1.838 117.614 115.700 0.127 0.000 2.745 586 S HA 0.564 5.241 4.470 0.344 0.000 0.283 586 S C -1.734 172.971 174.600 0.174 0.000 1.170 586 S CA -0.931 57.348 58.200 0.132 0.000 1.119 586 S CB 1.891 65.169 63.200 0.130 0.000 1.035 586 S HN 0.327 nan 8.310 nan 0.000 0.483 587 P HA -0.027 nan 4.420 nan 0.000 0.233 587 P C 1.353 178.749 177.300 0.160 0.000 1.167 587 P CA 0.592 63.787 63.100 0.158 0.000 0.770 587 P CB -0.067 31.701 31.700 0.112 0.000 0.837 588 S N 0.276 116.052 115.700 0.127 0.000 2.371 588 S HA -0.139 4.538 4.470 0.344 0.000 0.224 588 S C 2.258 176.934 174.600 0.127 0.000 1.029 588 S CA 1.304 59.562 58.200 0.096 0.000 0.978 588 S CB -1.540 61.706 63.200 0.078 0.000 0.833 588 S HN 0.272 nan 8.310 nan 0.000 0.466 589 S N 1.450 117.262 115.700 0.188 0.000 2.392 589 S HA -0.208 4.468 4.470 0.344 0.000 0.232 589 S C 1.587 176.368 174.600 0.300 0.000 1.041 589 S CA 1.395 59.755 58.200 0.267 0.000 1.026 589 S CB -0.889 62.496 63.200 0.309 0.000 0.845 589 S HN 0.533 nan 8.310 nan 0.000 0.465 590 F N 2.242 122.191 119.950 -0.000 0.000 2.234 590 F HA 0.233 4.964 4.527 0.341 0.000 0.296 590 F C 2.077 177.766 175.800 -0.184 0.000 1.089 590 F CA 1.244 59.059 58.000 -0.308 0.000 1.343 590 F CB -0.323 38.375 39.000 -0.502 0.000 1.040 590 F HN 0.157 nan 8.300 nan 0.000 0.498 591 E N 0.026 120.155 120.200 -0.118 0.000 2.299 591 E HA -0.050 4.506 4.350 0.344 0.000 0.193 591 E C 1.500 178.013 176.600 -0.145 0.000 0.998 591 E CA 0.739 57.020 56.400 -0.200 0.000 0.851 591 E CB -0.689 28.954 29.700 -0.094 0.000 0.795 591 E HN 0.512 nan 8.360 nan 0.000 0.492 592 N N -0.398 118.278 118.700 -0.040 0.000 2.422 592 N HA -0.030 4.917 4.740 0.344 0.000 0.181 592 N C 1.500 177.022 175.510 0.019 0.000 1.080 592 N CA 0.114 53.135 53.050 -0.049 0.000 0.893 592 N CB 0.346 38.832 38.487 -0.002 0.000 0.973 592 N HN -0.101 nan 8.380 nan 0.000 0.456 593 V N 1.709 121.671 119.914 0.079 0.000 2.324 593 V HA -0.320 4.007 4.120 0.344 0.000 0.250 593 V C 2.185 178.260 176.094 -0.032 0.000 1.060 593 V CA 2.047 64.420 62.300 0.121 0.000 1.042 593 V CB -0.333 31.460 31.823 -0.050 0.000 0.650 593 V HN 0.517 nan 8.190 nan 0.000 0.450 594 K N 0.208 120.506 120.400 -0.170 0.000 2.190 594 K HA 0.032 4.558 4.320 0.344 0.000 0.202 594 K C 1.359 177.837 176.600 -0.204 0.000 1.045 594 K CA 0.754 56.916 56.287 -0.209 0.000 0.976 594 K CB -0.165 32.176 32.500 -0.266 0.000 0.849 594 K HN 0.216 nan 8.250 nan 0.000 0.468 595 E N 0.636 120.710 120.200 -0.210 0.000 2.325 595 E HA 0.155 4.712 4.350 0.344 0.000 0.295 595 E C -0.258 176.169 176.600 -0.289 0.000 1.461 595 E CA -0.128 56.144 56.400 -0.213 0.000 1.698 595 E CB 0.335 29.930 29.700 -0.175 0.000 1.496 595 E HN 0.412 nan 8.360 nan 0.000 0.474 596 K N -1.101 119.077 120.400 -0.369 0.000 2.655 596 K HA -0.043 4.484 4.320 0.344 0.000 0.239 596 K C 0.131 176.321 176.600 -0.684 0.000 2.785 596 K CA 0.298 56.201 56.287 -0.640 0.000 1.462 596 K CB -1.129 30.841 32.500 -0.884 0.000 3.026 596 K HN 0.179 nan 8.250 nan 0.000 0.359 597 W N 1.639 122.872 121.300 -0.112 0.000 2.381 597 W HA -0.056 4.778 4.660 0.290 0.000 0.321 597 W C 2.034 178.401 176.519 -0.253 0.000 1.196 597 W CA 0.997 58.255 57.345 -0.145 0.000 1.304 597 W CB -0.699 28.696 29.460 -0.108 0.000 1.166 597 W HN 0.013 nan 8.180 nan 0.000 0.473 598 V N 1.443 121.308 119.914 -0.081 0.000 2.231 598 V HA -0.308 4.019 4.120 0.344 0.000 0.250 598 V C -0.409 175.509 176.094 -0.294 0.000 1.058 598 V CA 2.545 64.657 62.300 -0.314 0.000 1.022 598 V CB -2.051 29.583 31.823 -0.315 0.000 0.640 598 V HN -0.018 nan 8.190 nan 0.000 0.445 599 P HA -0.216 nan 4.420 nan 0.000 0.214 599 P C 1.669 178.908 177.300 -0.102 0.000 1.163 599 P CA 1.740 64.744 63.100 -0.160 0.000 0.889 599 P CB -0.081 31.515 31.700 -0.175 0.000 0.790 600 E N -1.239 118.896 120.200 -0.109 0.000 2.284 600 E HA -0.200 4.356 4.350 0.344 0.000 0.200 600 E C 1.655 178.328 176.600 0.122 0.000 1.008 600 E CA 0.852 57.274 56.400 0.037 0.000 0.829 600 E CB -0.403 29.359 29.700 0.103 0.000 0.744 600 E HN 0.226 nan 8.360 nan 0.000 0.491 601 I N -1.112 119.388 120.570 -0.117 0.000 4.035 601 I HA -0.062 4.314 4.170 0.344 0.000 0.321 601 I C 1.497 177.511 176.117 -0.172 0.000 1.289 601 I CA 0.423 61.499 61.300 -0.374 0.000 1.236 601 I CB 0.579 38.143 38.000 -0.727 0.000 1.076 601 I HN 0.013 nan 8.210 nan 0.000 0.418 602 T N -1.470 113.018 114.554 -0.110 0.000 3.034 602 T HA -0.047 4.509 4.350 0.344 0.000 0.248 602 T C 1.797 176.534 174.700 0.063 0.000 1.040 602 T CA 0.441 62.546 62.100 0.009 0.000 1.107 602 T CB -0.193 68.642 68.868 -0.055 0.000 0.932 602 T HN 0.306 nan 8.240 nan 0.000 0.474 603 H N 0.827 119.862 119.070 -0.058 0.000 2.555 603 H HA 0.049 4.814 4.556 0.347 0.000 0.269 603 H C 1.438 176.690 175.328 -0.126 0.000 0.988 603 H CA 0.969 56.964 56.048 -0.089 0.000 1.178 603 H CB -0.069 29.619 29.762 -0.124 0.000 1.373 603 H HN 0.352 nan 8.280 nan 0.000 0.588 604 H N -0.817 118.313 119.070 0.100 0.000 2.348 604 H HA 0.237 4.998 4.556 0.342 0.000 0.306 604 H C 0.268 175.652 175.328 0.093 0.000 1.034 604 H CA 0.798 56.916 56.048 0.116 0.000 1.395 604 H CB 0.143 30.067 29.762 0.271 0.000 1.495 604 H HN 0.208 nan 8.280 nan 0.000 0.616 605 C N 4.470 123.932 119.300 0.269 0.000 3.328 605 C HA 0.300 4.966 4.460 0.344 0.000 0.230 605 C C -2.392 172.745 174.990 0.245 0.000 1.232 605 C CA -1.100 58.068 59.018 0.251 0.000 1.431 605 C CB 0.343 28.281 27.740 0.331 0.000 1.818 605 C HN 0.289 nan 8.230 nan 0.000 0.484 606 P HA 0.357 nan 4.420 nan 0.000 0.280 606 P C -0.062 177.294 177.300 0.093 0.000 1.244 606 P CA 0.349 63.556 63.100 0.178 0.000 0.784 606 P CB 1.335 33.106 31.700 0.118 0.000 0.913 607 K N -1.048 119.377 120.400 0.041 0.000 3.423 607 K HA -0.058 4.469 4.320 0.344 0.000 0.275 607 K C -0.162 176.351 176.600 -0.144 0.000 1.344 607 K CA 1.348 57.602 56.287 -0.055 0.000 0.911 607 K CB -2.543 29.951 32.500 -0.010 0.000 1.503 607 K HN 0.741 nan 8.250 nan 0.000 0.499 608 T N 0.209 114.661 114.554 -0.170 0.000 2.728 608 T HA 0.527 5.084 4.350 0.344 0.000 0.296 608 T C -2.439 171.920 174.700 -0.569 0.000 0.940 608 T CA -1.875 60.098 62.100 -0.211 0.000 1.013 608 T CB 1.284 70.148 68.868 -0.005 0.000 0.912 608 T HN -0.101 nan 8.240 nan 0.000 0.484 609 P HA -0.095 nan 4.420 nan 0.000 0.263 609 P C -0.894 176.184 177.300 -0.370 0.000 1.145 609 P CA 0.394 63.242 63.100 -0.420 0.000 0.755 609 P CB -0.009 31.587 31.700 -0.172 0.000 0.746 610 F N 2.495 122.508 119.950 0.105 0.000 2.450 610 F HA 0.502 5.236 4.527 0.346 0.000 0.332 610 F C 0.750 176.601 175.800 0.085 0.000 1.093 610 F CA -0.953 57.117 58.000 0.117 0.000 1.003 610 F CB 1.120 40.159 39.000 0.064 0.000 1.151 610 F HN 0.092 nan 8.300 nan 0.000 0.474 611 L N 4.451 125.837 121.223 0.272 0.000 2.372 611 L HA 0.438 4.984 4.340 0.344 0.000 0.273 611 L C -1.070 175.903 176.870 0.171 0.000 0.989 611 L CA -1.047 53.889 54.840 0.159 0.000 0.841 611 L CB 1.614 43.706 42.059 0.055 0.000 1.225 611 L HN 0.605 nan 8.230 nan 0.000 0.414 612 L N 6.247 127.603 121.223 0.220 0.000 2.369 612 L HA 0.334 4.880 4.340 0.344 0.000 0.279 612 L C -0.918 176.174 176.870 0.369 0.000 1.108 612 L CA 0.209 55.223 54.840 0.290 0.000 0.852 612 L CB 1.058 43.281 42.059 0.273 0.000 1.169 612 L HN 0.315 nan 8.230 nan 0.000 0.452 613 V N 5.889 125.965 119.914 0.270 0.000 2.304 613 V HA 0.474 4.801 4.120 0.344 0.000 0.278 613 V C 0.870 176.913 176.094 -0.085 0.000 1.018 613 V CA -0.306 62.056 62.300 0.103 0.000 0.814 613 V CB 0.892 32.685 31.823 -0.050 0.000 1.021 613 V HN 0.939 nan 8.190 nan 0.000 0.440 614 G N 3.214 111.972 108.800 -0.070 0.000 2.380 614 G HA2 0.500 4.666 3.960 0.344 0.000 0.262 614 G HA3 0.500 4.666 3.960 0.344 0.000 0.262 614 G C -0.077 174.587 174.900 -0.393 0.000 1.243 614 G CA 0.109 44.778 45.100 -0.718 0.000 0.865 614 G HN 0.552 nan 8.290 nan 0.000 0.513 615 T N 1.212 115.499 114.554 -0.445 0.000 2.930 615 T HA 0.468 5.025 4.350 0.344 0.000 0.290 615 T C 0.008 174.618 174.700 -0.149 0.000 1.052 615 T CA -0.347 61.631 62.100 -0.202 0.000 1.017 615 T CB 1.492 70.275 68.868 -0.141 0.000 1.137 615 T HN 0.661 nan 8.240 nan 0.000 0.511 616 Q N 0.345 120.106 119.800 -0.065 0.000 2.470 616 Q HA -0.135 4.412 4.340 0.344 0.000 0.290 616 Q C 0.791 176.766 176.000 -0.042 0.000 1.353 616 Q CA 0.127 55.910 55.803 -0.032 0.000 0.787 616 Q CB -1.793 26.938 28.738 -0.011 0.000 1.158 616 Q HN 0.681 nan 8.270 nan 0.000 0.426 617 I N -0.632 119.909 120.570 -0.049 0.000 2.676 617 I HA -0.182 4.194 4.170 0.344 0.000 0.259 617 I C 2.261 178.359 176.117 -0.032 0.000 1.194 617 I CA 1.118 62.394 61.300 -0.040 0.000 1.473 617 I CB -0.527 37.445 38.000 -0.046 0.000 1.096 617 I HN 0.376 nan 8.210 nan 0.000 0.443 618 D N 3.070 123.448 120.400 -0.037 0.000 2.106 618 D HA -0.246 4.601 4.640 0.344 0.000 0.191 618 D C 1.844 178.127 176.300 -0.029 0.000 0.997 618 D CA 1.525 55.500 54.000 -0.041 0.000 0.834 618 D CB -0.714 40.048 40.800 -0.063 0.000 0.956 618 D HN 0.399 nan 8.370 nan 0.000 0.448 619 L N 0.028 121.239 121.223 -0.021 0.000 2.749 619 L HA 0.047 4.594 4.340 0.344 0.000 0.245 619 L C 2.660 179.528 176.870 -0.003 0.000 1.156 619 L CA -0.096 54.739 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 0.012 nan 8.230 nan 0.000 0.441 620 R N 0.469 120.965 120.500 -0.007 0.000 2.052 620 R HA -0.007 4.540 4.340 0.344 0.000 0.224 620 R C 0.301 176.599 176.300 -0.003 0.000 1.149 620 R CA 0.900 56.998 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 0.365 nan 8.270 nan 0.000 0.433 621 D N 1.442 121.837 120.400 -0.007 0.000 2.943 621 D HA 0.064 4.910 4.640 0.344 0.000 0.249 621 D C -0.855 175.440 176.300 -0.008 0.000 1.231 621 D CA 0.203 54.199 54.000 -0.007 0.000 0.979 621 D CB 0.315 41.110 40.800 -0.009 0.000 1.053 621 D HN 0.109 nan 8.370 nan 0.000 0.504 622 D N 0.444 120.841 120.400 -0.005 0.000 2.330 622 D HA 0.192 5.039 4.640 0.344 0.000 0.249 622 D C -1.912 174.388 176.300 -0.001 0.000 1.306 622 D CA -1.993 52.004 54.000 -0.005 0.000 0.956 622 D CB 1.804 42.599 40.800 -0.008 0.000 1.261 622 D HN -0.202 nan 8.370 nan 0.000 0.544 623 P HA -0.337 nan 4.420 nan 0.000 0.216 623 P C 1.303 178.605 177.300 0.004 0.000 1.062 623 P CA 2.525 65.626 63.100 0.001 0.000 0.995 623 P CB 0.076 31.776 31.700 -0.000 0.000 0.762 624 S N -1.902 113.800 115.700 0.004 0.000 2.383 624 S HA -0.163 4.513 4.470 0.344 0.000 0.227 624 S C 1.921 176.527 174.600 0.011 0.000 1.026 624 S CA 1.994 60.198 58.200 0.007 0.000 0.981 624 S CB -2.098 61.106 63.200 0.006 0.000 0.818 624 S HN 0.379 nan 8.310 nan 0.000 0.472 625 T N 2.393 116.954 114.554 0.011 0.000 2.674 625 T HA -0.004 4.553 4.350 0.344 0.000 0.265 625 T C 1.831 176.541 174.700 0.016 0.000 1.039 625 T CA 1.259 63.368 62.100 0.016 0.000 1.150 625 T CB -0.817 68.060 68.868 0.015 0.000 0.864 625 T HN 0.329 nan 8.240 nan 0.000 0.427 626 I N 2.554 123.132 120.570 0.012 0.000 2.423 626 I HA -0.109 4.267 4.170 0.344 0.000 0.254 626 I C 3.119 179.243 176.117 0.012 0.000 1.151 626 I CA 1.772 63.079 61.300 0.012 0.000 1.421 626 I CB -1.979 36.026 38.000 0.008 0.000 1.079 626 I HN 0.607 nan 8.210 nan 0.000 0.431 627 E N 1.882 122.089 120.200 0.011 0.000 2.006 627 E HA -0.203 4.353 4.350 0.344 0.000 0.192 627 E C 2.435 179.043 176.600 0.013 0.000 0.993 627 E CA 1.743 58.149 56.400 0.011 0.000 0.808 627 E CB -0.927 28.779 29.700 0.010 0.000 0.764 627 E HN 0.551 nan 8.360 nan 0.000 0.449 628 K N 0.414 120.823 120.400 0.015 0.000 2.585 628 K HA 0.313 4.839 4.320 0.344 0.000 0.194 628 K C 2.000 178.613 176.600 0.022 0.000 1.037 628 K CA 1.442 57.740 56.287 0.018 0.000 0.964 628 K CB -0.917 31.595 32.500 0.020 0.000 0.787 628 K HN 0.800 nan 8.250 nan 0.000 0.488 629 L N -5.694 115.542 121.223 0.021 0.000 2.749 629 L HA 0.598 5.144 4.340 0.344 0.000 0.242 629 L C 2.080 178.962 176.870 0.021 0.000 1.103 629 L CA 0.742 55.596 54.840 0.025 0.000 0.906 629 L CB 0.347 42.424 42.059 0.030 0.000 1.228 629 L HN -0.051 nan 8.230 nan 0.000 0.517 630 A N 0.083 122.913 122.820 0.017 0.000 2.302 630 A HA 0.162 4.689 4.320 0.344 0.000 0.219 630 A C 1.874 179.466 177.584 0.013 0.000 1.243 630 A CA 0.534 52.580 52.037 0.014 0.000 0.856 630 A CB -0.400 18.607 19.000 0.011 0.000 0.893 630 A HN 0.440 nan 8.150 nan 0.000 0.491 631 K N -1.031 119.378 120.400 0.014 0.000 2.438 631 K HA 0.198 4.724 4.320 0.344 0.000 0.206 631 K C 0.572 177.181 176.600 0.015 0.000 1.081 631 K CA 0.027 56.322 56.287 0.013 0.000 1.053 631 K CB 0.188 32.696 32.500 0.013 0.000 0.908 631 K HN 0.395 nan 8.250 nan 0.000 0.556 632 N N 1.047 119.757 118.700 0.017 0.000 2.332 632 N HA -0.029 4.917 4.740 0.344 0.000 0.190 632 N C 0.075 175.596 175.510 0.019 0.000 1.117 632 N CA 0.601 53.663 53.050 0.019 0.000 0.883 632 N CB 0.756 39.257 38.487 0.024 0.000 1.089 632 N HN 0.173 nan 8.380 nan 0.000 0.480 633 K N -0.365 120.045 120.400 0.018 0.000 3.384 633 K HA -0.108 4.418 4.320 0.344 0.000 0.249 633 K C -0.742 175.870 176.600 0.019 0.000 1.267 633 K CA 0.346 56.642 56.287 0.016 0.000 0.906 633 K CB -1.277 31.232 32.500 0.015 0.000 1.592 633 K HN -0.028 nan 8.250 nan 0.000 0.549 634 Q N 1.986 121.800 119.800 0.023 0.000 2.249 634 Q HA 0.450 4.997 4.340 0.344 0.000 0.226 634 Q C 0.120 176.132 176.000 0.020 0.000 0.983 634 Q CA -0.039 55.781 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 0.443 nan 8.270 nan 0.000 0.508 635 K N -0.786 119.626 120.400 0.019 0.000 2.575 635 K HA 0.504 5.031 4.320 0.344 0.000 0.279 635 K C -3.167 173.436 176.600 0.005 0.000 0.969 635 K CA -1.976 54.317 56.287 0.009 0.000 0.868 635 K CB 0.662 33.163 32.500 0.001 0.000 1.457 635 K HN 0.165 nan 8.250 nan 0.000 0.426 636 P HA 0.333 nan 4.420 nan 0.000 0.276 636 P C -0.318 176.969 177.300 -0.020 0.000 1.243 636 P CA -0.373 62.731 63.100 0.007 0.000 0.768 636 P CB 0.246 31.953 31.700 0.011 0.000 0.856 637 I N 2.963 123.504 120.570 -0.047 0.000 2.581 637 I HA -0.014 4.362 4.170 0.344 0.000 0.285 637 I C 1.403 177.497 176.117 -0.039 0.000 1.129 637 I CA 0.533 61.743 61.300 -0.151 0.000 1.397 637 I CB -0.168 37.581 38.000 -0.418 0.000 1.399 637 I HN 0.384 nan 8.210 nan 0.000 0.537 638 T N 5.180 119.711 114.554 -0.039 0.000 2.932 638 T HA 0.150 4.706 4.350 0.344 0.000 0.312 638 T C -1.658 173.099 174.700 0.096 0.000 1.071 638 T CA -1.359 60.756 62.100 0.025 0.000 1.128 638 T CB 0.815 69.689 68.868 0.011 0.000 0.984 638 T HN 0.377 nan 8.240 nan 0.000 0.549 639 P HA 0.028 nan 4.420 nan 0.000 0.236 639 P C 0.327 177.843 177.300 0.360 0.000 1.172 639 P CA 0.667 63.984 63.100 0.361 0.000 0.759 639 P CB -0.058 31.728 31.700 0.144 0.000 0.843 640 E N -2.627 117.681 120.200 0.179 0.000 2.399 640 E HA 0.033 4.589 4.350 0.344 0.000 0.205 640 E C 1.360 178.000 176.600 0.066 0.000 0.906 640 E CA 0.525 57.001 56.400 0.128 0.000 0.998 640 E CB -1.129 28.617 29.700 0.077 0.000 1.002 640 E HN 0.042 nan 8.360 nan 0.000 0.501 641 T N -0.036 114.521 114.554 0.006 0.000 3.085 641 T HA 0.185 4.742 4.350 0.344 0.000 0.263 641 T C 1.710 176.390 174.700 -0.033 0.000 1.127 641 T CA 0.866 62.949 62.100 -0.027 0.000 1.103 641 T CB 0.129 68.944 68.868 -0.087 0.000 0.921 641 T HN 0.260 nan 8.240 nan 0.000 0.510 642 A N 1.253 123.942 122.820 -0.217 0.000 1.993 642 A HA 0.287 4.814 4.320 0.344 0.000 0.207 642 A C 2.097 179.497 177.584 -0.307 0.000 1.224 642 A CA 0.413 52.217 52.037 -0.389 0.000 0.749 642 A CB -0.259 18.104 19.000 -1.063 0.000 0.884 642 A HN 0.353 nan 8.150 nan 0.000 0.467 643 E N 0.552 120.686 120.200 -0.110 0.000 2.097 643 E HA -0.234 4.323 4.350 0.344 0.000 0.196 643 E C 1.909 178.558 176.600 0.081 0.000 1.000 643 E CA 1.669 58.169 56.400 0.166 0.000 0.804 643 E CB -0.139 29.738 29.700 0.296 0.000 0.740 643 E HN 0.540 nan 8.360 nan 0.000 0.454 644 K N 0.353 120.787 120.400 0.056 0.000 2.023 644 K HA -0.287 4.240 4.320 0.344 0.000 0.227 644 K C 2.061 178.675 176.600 0.025 0.000 1.054 644 K CA 2.035 58.347 56.287 0.043 0.000 0.977 644 K CB -0.572 31.957 32.500 0.049 0.000 0.733 644 K HN 0.210 nan 8.250 nan 0.000 0.451 645 L N 0.460 121.689 121.223 0.011 0.000 2.034 645 L HA -0.292 4.255 4.340 0.344 0.000 0.217 645 L C 2.535 179.391 176.870 -0.024 0.000 1.077 645 L CA 2.114 56.925 54.840 -0.047 0.000 0.769 645 L CB -1.182 40.840 42.059 -0.061 0.000 0.890 645 L HN 0.530 nan 8.230 nan 0.000 0.435 646 A N -0.008 122.828 122.820 0.027 0.000 1.849 646 A HA -0.298 4.228 4.320 0.344 0.000 0.216 646 A C 2.111 179.730 177.584 0.058 0.000 1.225 646 A CA 2.212 54.291 52.037 0.071 0.000 0.653 646 A CB -0.743 18.329 19.000 0.119 0.000 0.844 646 A HN 0.417 nan 8.150 nan 0.000 0.453 647 R N 0.104 120.638 120.500 0.056 0.000 2.189 647 R HA -0.273 4.273 4.340 0.344 0.000 0.252 647 R C 1.788 178.106 176.300 0.030 0.000 1.134 647 R CA 2.281 58.407 56.100 0.045 0.000 0.954 647 R CB -1.569 28.755 30.300 0.038 0.000 0.890 647 R HN 0.863 nan 8.270 nan 0.000 0.443 648 D N -0.008 120.397 120.400 0.008 0.000 2.317 648 D HA -0.043 4.803 4.640 0.344 0.000 0.211 648 D C 1.823 178.111 176.300 -0.019 0.000 0.966 648 D CA 0.512 54.505 54.000 -0.012 0.000 0.876 648 D CB 0.093 40.872 40.800 -0.035 0.000 0.927 648 D HN 0.226 nan 8.370 nan 0.000 0.519 649 L N -0.950 120.266 121.223 -0.011 0.000 2.463 649 L HA 0.220 4.766 4.340 0.344 0.000 0.219 649 L C 0.469 177.378 176.870 0.065 0.000 1.088 649 L CA 0.069 54.898 54.840 -0.019 0.000 0.849 649 L CB 0.115 42.131 42.059 -0.071 0.000 1.012 649 L HN -0.080 nan 8.230 nan 0.000 0.468 650 K N -1.263 119.199 120.400 0.104 0.000 3.434 650 K HA -0.117 4.409 4.320 0.344 0.000 0.303 650 K C 0.254 177.015 176.600 0.268 0.000 1.351 650 K CA 0.776 57.166 56.287 0.171 0.000 0.900 650 K CB -2.225 30.401 32.500 0.210 0.000 1.385 650 K HN 0.312 nan 8.250 nan 0.000 0.477 651 A N 0.563 123.519 122.820 0.226 0.000 2.555 651 A HA 0.272 4.798 4.320 0.344 0.000 0.233 651 A C 1.880 179.563 177.584 0.165 0.000 1.060 651 A CA 0.265 52.450 52.037 0.248 0.000 0.759 651 A CB 0.203 19.319 19.000 0.192 0.000 0.995 651 A HN 0.567 nan 8.150 nan 0.000 0.506 652 V N -0.108 119.885 119.914 0.132 0.000 2.261 652 V HA 0.037 4.363 4.120 0.344 0.000 0.246 652 V C 0.916 177.059 176.094 0.082 0.000 1.047 652 V CA 1.970 64.309 62.300 0.066 0.000 1.015 652 V CB -0.902 30.934 31.823 0.022 0.000 0.642 652 V HN 0.854 nan 8.190 nan 0.000 0.446 653 K N -1.743 118.720 120.400 0.106 0.000 2.555 653 K HA 0.335 4.861 4.320 0.344 0.000 0.279 653 K C -2.099 174.623 176.600 0.203 0.000 0.986 653 K CA -0.813 55.545 56.287 0.120 0.000 0.880 653 K CB 2.497 35.034 32.500 0.062 0.000 1.474 653 K HN 0.177 nan 8.250 nan 0.000 0.433 654 Y N 2.380 122.717 120.300 0.063 0.000 2.326 654 Y HA 0.463 5.219 4.550 0.343 0.000 0.337 654 Y C -1.057 174.868 175.900 0.041 0.000 1.023 654 Y CA -0.815 57.335 58.100 0.085 0.000 1.143 654 Y CB 0.855 39.384 38.460 0.115 0.000 1.183 654 Y HN 0.234 nan 8.280 nan 0.000 0.485 655 V N 4.297 124.182 119.914 -0.049 0.000 2.709 655 V HA 0.638 4.965 4.120 0.344 0.000 0.308 655 V C -0.929 174.978 176.094 -0.312 0.000 1.062 655 V CA -0.786 61.355 62.300 -0.265 0.000 0.901 655 V CB 1.991 33.722 31.823 -0.153 0.000 1.003 655 V HN 0.750 nan 8.190 nan 0.000 0.425 656 E N 3.117 123.082 120.200 -0.391 0.000 2.191 656 E HA 0.691 5.247 4.350 0.344 0.000 0.274 656 E C -0.675 175.823 176.600 -0.169 0.000 0.948 656 E CA -0.138 56.093 56.400 -0.283 0.000 0.802 656 E CB 1.950 31.452 29.700 -0.331 0.000 1.137 656 E HN 1.196 nan 8.360 nan 0.000 0.397 657 C N -0.046 119.181 119.300 -0.122 0.000 3.288 657 C HA 0.769 5.435 4.460 0.344 0.000 0.318 657 C C -0.234 174.729 174.990 -0.043 0.000 1.356 657 C CA -0.889 58.090 59.018 -0.065 0.000 1.359 657 C CB 1.557 29.278 27.740 -0.032 0.000 1.688 657 C HN 0.574 nan 8.230 nan 0.000 0.467 658 S N -0.516 115.177 115.700 -0.011 0.000 2.513 658 S HA 0.750 5.427 4.470 0.344 0.000 0.299 658 S C 0.600 175.230 174.600 0.049 0.000 1.087 658 S CA 0.278 58.477 58.200 -0.000 0.000 1.012 658 S CB 1.691 64.875 63.200 -0.026 0.000 1.044 658 S HN 1.662 nan 8.310 nan 0.000 0.485 659 A N 3.527 126.400 122.820 0.089 0.000 1.973 659 A HA 0.222 4.748 4.320 0.344 0.000 0.210 659 A C 1.718 179.370 177.584 0.113 0.000 1.200 659 A CA 0.340 52.515 52.037 0.231 0.000 0.707 659 A CB -0.714 18.561 19.000 0.457 0.000 0.862 659 A HN 0.683 nan 8.150 nan 0.000 0.461 660 L N -0.084 121.011 121.223 -0.213 0.000 1.976 660 L HA -0.129 4.417 4.340 0.344 0.000 0.209 660 L C 2.528 179.268 176.870 -0.216 0.000 1.071 660 L CA 2.659 57.212 54.840 -0.478 0.000 0.746 660 L CB -0.535 41.283 42.059 -0.403 0.000 0.890 660 L HN 0.359 nan 8.230 nan 0.000 0.432 661 T N -1.745 112.739 114.554 -0.118 0.000 3.035 661 T HA -0.042 4.515 4.350 0.344 0.000 0.259 661 T C 0.827 175.511 174.700 -0.026 0.000 1.078 661 T CA 0.646 62.705 62.100 -0.068 0.000 1.132 661 T CB 0.073 68.908 68.868 -0.054 0.000 0.900 661 T HN 0.439 nan 8.240 nan 0.000 0.480 662 Q N -0.302 119.497 119.800 -0.001 0.000 2.374 662 Q HA -0.205 4.342 4.340 0.344 0.000 0.218 662 Q C 0.485 176.498 176.000 0.022 0.000 0.691 662 Q CA 0.582 56.405 55.803 0.034 0.000 1.340 662 Q CB -1.283 27.480 28.738 0.040 0.000 1.498 662 Q HN 0.607 nan 8.270 nan 0.000 0.739 663 R N 0.238 120.737 120.500 -0.001 0.000 2.288 663 R HA 0.340 4.886 4.340 0.344 0.000 0.330 663 R C 1.075 177.365 176.300 -0.016 0.000 1.069 663 R CA 1.282 57.376 56.100 -0.010 0.000 0.941 663 R CB 0.327 30.614 30.300 -0.022 0.000 0.998 663 R HN 0.318 nan 8.270 nan 0.000 0.452 664 G N 3.194 111.986 108.800 -0.012 0.000 2.307 664 G HA2 -0.302 3.864 3.960 0.344 0.000 0.210 664 G HA3 -0.302 3.864 3.960 0.344 0.000 0.210 664 G C 0.441 175.338 174.900 -0.006 0.000 1.005 664 G CA 0.129 45.210 45.100 -0.032 0.000 0.634 664 G HN 0.555 nan 8.290 nan 0.000 0.496 665 L N 1.210 122.456 121.223 0.038 0.000 2.046 665 L HA 0.342 4.888 4.340 0.344 0.000 0.208 665 L C 2.509 179.460 176.870 0.135 0.000 1.077 665 L CA 3.148 58.053 54.840 0.109 0.000 0.747 665 L CB -0.487 41.653 42.059 0.136 0.000 0.896 665 L HN 0.322 nan 8.230 nan 0.000 0.432 666 K N -0.478 119.987 120.400 0.108 0.000 2.097 666 K HA -0.185 4.341 4.320 0.344 0.000 0.205 666 K C 1.940 178.606 176.600 0.110 0.000 1.050 666 K CA 1.365 57.737 56.287 0.141 0.000 0.938 666 K CB -0.234 32.338 32.500 0.120 0.000 0.718 666 K HN 0.537 nan 8.250 nan 0.000 0.442 667 N N 0.340 119.072 118.700 0.054 0.000 2.166 667 N HA -0.159 4.787 4.740 0.344 0.000 0.186 667 N C 1.503 176.998 175.510 -0.024 0.000 1.019 667 N CA 1.200 54.258 53.050 0.015 0.000 0.856 667 N CB -0.258 38.220 38.487 -0.015 0.000 0.993 667 N HN -0.099 nan 8.380 nan 0.000 0.426 668 V N -0.187 119.689 119.914 -0.064 0.000 2.250 668 V HA -0.256 4.071 4.120 0.344 0.000 0.250 668 V C 1.796 177.697 176.094 -0.322 0.000 1.060 668 V CA 1.978 64.130 62.300 -0.246 0.000 1.030 668 V CB -0.714 30.856 31.823 -0.422 0.000 0.643 668 V HN 0.318 nan 8.190 nan 0.000 0.445 669 F N -0.236 119.563 119.950 -0.253 0.000 2.234 669 F HA -0.066 4.665 4.527 0.340 0.000 0.296 669 F C 2.189 177.906 175.800 -0.137 0.000 1.089 669 F CA 1.438 59.262 58.000 -0.294 0.000 1.343 669 F CB -0.565 37.969 39.000 -0.776 0.000 1.040 669 F HN 0.180 nan 8.300 nan 0.000 0.498 670 D N 0.269 120.710 120.400 0.068 0.000 2.103 670 D HA -0.176 4.671 4.640 0.344 0.000 0.190 670 D C 2.094 178.375 176.300 -0.031 0.000 0.997 670 D CA 1.289 55.310 54.000 0.034 0.000 0.833 670 D CB -0.264 40.566 40.800 0.051 0.000 0.961 670 D HN 0.053 nan 8.370 nan 0.000 0.447 671 E N -0.475 119.693 120.200 -0.053 0.000 2.472 671 E HA 0.014 4.570 4.350 0.344 0.000 0.200 671 E C 1.378 177.921 176.600 -0.096 0.000 1.046 671 E CA 0.241 56.596 56.400 -0.074 0.000 0.871 671 E CB 0.107 29.759 29.700 -0.079 0.000 0.806 671 E HN 0.244 nan 8.360 nan 0.000 0.533 672 A N -0.350 122.398 122.820 -0.120 0.000 2.197 672 A HA 0.156 4.682 4.320 0.344 0.000 0.210 672 A C 1.994 179.516 177.584 -0.103 0.000 1.180 672 A CA -0.114 51.854 52.037 -0.115 0.000 0.846 672 A CB 0.077 18.982 19.000 -0.158 0.000 0.884 672 A HN 0.133 nan 8.150 nan 0.000 0.487 673 I N -0.821 119.678 120.570 -0.118 0.000 2.480 673 I HA -0.074 4.303 4.170 0.344 0.000 0.251 673 I C 2.138 178.142 176.117 -0.188 0.000 1.124 673 I CA 0.554 61.725 61.300 -0.216 0.000 1.444 673 I CB -0.018 37.766 38.000 -0.361 0.000 1.098 673 I HN 0.332 nan 8.210 nan 0.000 0.428 674 L N 1.236 122.390 121.223 -0.115 0.000 2.313 674 L HA 0.096 4.642 4.340 0.344 0.000 0.214 674 L C 2.255 179.090 176.870 -0.058 0.000 1.119 674 L CA 1.513 56.310 54.840 -0.071 0.000 0.809 674 L CB -0.673 41.363 42.059 -0.037 0.000 0.933 674 L HN 0.129 nan 8.230 nan 0.000 0.449 675 A N -1.092 121.688 122.820 -0.066 0.000 2.132 675 A HA 0.360 4.887 4.320 0.344 0.000 0.213 675 A C 2.190 179.732 177.584 -0.069 0.000 1.154 675 A CA 0.799 52.803 52.037 -0.056 0.000 0.753 675 A CB -0.508 18.464 19.000 -0.047 0.000 0.826 675 A HN 0.435 nan 8.150 nan 0.000 0.469 676 A N -0.698 122.071 122.820 -0.085 0.000 2.238 676 A HA 0.513 5.039 4.320 0.344 0.000 0.210 676 A C 0.787 178.330 177.584 -0.069 0.000 1.179 676 A CA 0.092 52.078 52.037 -0.084 0.000 0.827 676 A CB -0.315 18.628 19.000 -0.094 0.000 0.856 676 A HN 0.470 nan 8.150 nan 0.000 0.488 677 L N 0.000 121.185 121.223 -0.063 0.000 2.949 677 L HA 0.000 4.546 4.340 0.344 0.000 0.249 677 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 677 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 677 L HN 0.000 nan 8.230 nan 0.000 0.502