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_F 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 0.000 177.341 177.300 0.068 0.000 1.155 501 P CA 0.000 63.104 63.100 0.007 0.000 0.800 501 P CB 0.000 31.710 31.700 0.016 0.000 0.726 502 Q N 1.626 121.475 119.800 0.081 0.000 3.405 502 Q HA 0.069 4.409 4.340 0.000 0.000 0.402 502 Q C 0.388 176.484 176.000 0.161 0.000 1.085 502 Q CA 1.689 57.577 55.803 0.140 0.000 1.182 502 Q CB 0.283 29.160 28.738 0.232 0.000 1.168 502 Q HN 0.624 nan 8.270 nan 0.000 0.513 503 T N 3.632 118.251 114.554 0.109 0.000 2.898 503 T HA 0.522 4.872 4.350 0.000 0.000 0.301 503 T C 0.136 174.890 174.700 0.089 0.000 1.049 503 T CA 0.103 62.260 62.100 0.096 0.000 1.095 503 T CB 0.348 69.260 68.868 0.072 0.000 0.976 503 T HN 0.568 nan 8.240 nan 0.000 0.539 504 I N 1.228 121.850 120.570 0.086 0.000 2.667 504 I HA 0.260 4.431 4.170 0.000 0.000 0.288 504 I C -0.605 175.561 176.117 0.081 0.000 1.267 504 I CA -0.796 60.537 61.300 0.056 0.000 1.055 504 I CB 2.473 40.493 38.000 0.035 0.000 1.294 504 I HN 0.502 nan 8.210 nan 0.000 0.429 505 K N 4.660 125.077 120.400 0.028 0.000 2.263 505 K HA 0.573 4.893 4.320 0.000 0.000 0.272 505 K C -1.223 175.352 176.600 -0.042 0.000 1.033 505 K CA -0.339 55.964 56.287 0.027 0.000 0.884 505 K CB 1.508 33.968 32.500 -0.066 0.000 1.107 505 K HN 0.589 nan 8.250 nan 0.000 0.460 506 C N 4.909 124.261 119.300 0.086 0.000 2.340 506 C HA 0.633 5.093 4.460 0.000 0.000 0.323 506 C C -0.920 174.161 174.990 0.153 0.000 1.260 506 C CA -0.592 58.456 59.018 0.051 0.000 1.464 506 C CB 0.325 28.133 27.740 0.113 0.000 2.156 506 C HN 0.661 nan 8.230 nan 0.000 0.476 507 V N 7.903 127.822 119.914 0.007 0.000 2.487 507 V HA 0.746 4.866 4.120 0.000 0.000 0.298 507 V C -0.907 175.317 176.094 0.217 0.000 1.028 507 V CA -0.207 62.184 62.300 0.151 0.000 0.860 507 V CB 1.920 33.821 31.823 0.130 0.000 0.991 507 V HN 0.694 nan 8.190 nan 0.000 0.427 508 V N 7.809 127.857 119.914 0.223 0.000 2.333 508 V HA 0.588 4.708 4.120 0.000 0.000 0.274 508 V C 0.288 176.420 176.094 0.064 0.000 1.028 508 V CA 0.206 62.589 62.300 0.138 0.000 0.851 508 V CB 1.028 32.925 31.823 0.123 0.000 1.000 508 V HN 1.053 nan 8.190 nan 0.000 0.456 509 V N 2.908 122.800 119.914 -0.038 0.000 3.155 509 V HA 1.167 5.288 4.120 0.000 0.000 0.313 509 V C 0.058 175.725 176.094 -0.712 0.000 1.162 509 V CA 0.136 62.240 62.300 -0.327 0.000 1.048 509 V CB 1.880 33.586 31.823 -0.194 0.000 1.092 509 V HN 1.401 nan 8.190 nan 0.000 0.447 510 G N 0.661 108.600 108.800 -1.434 0.000 2.369 510 G HA2 0.207 4.167 3.960 0.000 0.000 0.307 510 G HA3 0.207 4.167 3.960 0.000 0.000 0.307 510 G C -1.526 172.985 174.900 -0.648 0.000 1.327 510 G CA -0.425 43.700 45.100 -1.625 0.000 0.963 510 G HN 1.029 nan 8.290 nan 0.000 0.590 511 D N 0.550 120.985 120.400 0.057 0.000 2.586 511 D HA 0.404 5.044 4.640 0.000 0.000 0.234 511 D C 1.429 177.808 176.300 0.132 0.000 1.132 511 D CA 1.566 55.756 54.000 0.317 0.000 0.860 511 D CB 0.531 41.514 40.800 0.304 0.000 1.159 511 D HN 0.969 nan 8.370 nan 0.000 0.490 512 G N 2.598 111.490 108.800 0.153 0.000 2.109 512 G HA2 0.292 4.252 3.960 0.000 0.000 0.249 512 G HA3 0.292 4.252 3.960 0.000 0.000 0.249 512 G C 0.359 175.292 174.900 0.055 0.000 1.126 512 G CA 0.262 45.408 45.100 0.078 0.000 0.923 512 G HN 1.129 nan 8.290 nan 0.000 0.439 513 A N 0.849 123.678 122.820 0.015 0.000 2.165 513 A HA 0.053 4.373 4.320 0.000 0.000 0.272 513 A C 1.097 178.711 177.584 0.049 0.000 1.398 513 A CA 1.273 53.325 52.037 0.025 0.000 0.726 513 A CB -1.720 17.302 19.000 0.036 0.000 1.179 513 A HN 2.487 nan 8.150 nan 0.000 0.327 514 V N -1.530 118.405 119.914 0.035 0.000 3.392 514 V HA 0.680 4.801 4.120 0.000 0.000 0.285 514 V C 1.525 177.630 176.094 0.018 0.000 1.582 514 V CA 1.057 63.382 62.300 0.042 0.000 1.034 514 V CB 0.252 32.112 31.823 0.062 0.000 0.846 514 V HN 2.744 nan 8.190 nan 0.000 0.431 515 G N 1.092 109.903 108.800 0.018 0.000 2.143 515 G HA2 -0.226 3.735 3.960 0.000 0.000 0.175 515 G HA3 -0.226 3.735 3.960 0.000 0.000 0.175 515 G C 0.649 175.555 174.900 0.009 0.000 1.004 515 G CA 0.436 45.552 45.100 0.026 0.000 0.671 515 G HN 0.427 nan 8.290 nan 0.000 0.512 516 K N -0.368 120.023 120.400 -0.014 0.000 2.049 516 K HA -0.222 4.099 4.320 0.000 0.000 0.219 516 K C 2.600 179.204 176.600 0.007 0.000 1.056 516 K CA 2.446 58.727 56.287 -0.012 0.000 0.946 516 K CB -0.399 32.069 32.500 -0.053 0.000 0.723 516 K HN 0.414 nan 8.250 nan 0.000 0.453 517 T N 0.653 115.190 114.554 -0.028 0.000 2.643 517 T HA -0.185 4.165 4.350 0.000 0.000 0.264 517 T C 2.135 176.786 174.700 -0.082 0.000 1.045 517 T CA 1.462 63.538 62.100 -0.042 0.000 1.155 517 T CB -0.480 68.336 68.868 -0.087 0.000 0.863 517 T HN 0.334 nan 8.240 nan 0.000 0.420 518 C N 2.030 121.246 119.300 -0.141 0.000 2.401 518 C HA -0.042 4.418 4.460 0.000 0.000 0.276 518 C C 2.793 177.753 174.990 -0.050 0.000 1.233 518 C CA 0.863 59.717 59.018 -0.274 0.000 1.753 518 C CB -1.448 26.027 27.740 -0.441 0.000 2.029 518 C HN 0.652 nan 8.230 nan 0.000 0.478 519 L N -0.358 120.899 121.223 0.056 0.000 2.141 519 L HA -0.065 4.275 4.340 0.000 0.000 0.209 519 L C 2.043 178.939 176.870 0.044 0.000 1.094 519 L CA 1.952 56.859 54.840 0.110 0.000 0.763 519 L CB -0.959 41.196 42.059 0.159 0.000 0.908 519 L HN 0.337 nan 8.230 nan 0.000 0.437 520 L N -0.107 121.118 121.223 0.003 0.000 2.465 520 L HA -0.042 4.298 4.340 0.000 0.000 0.224 520 L C 2.432 179.089 176.870 -0.355 0.000 1.145 520 L CA 0.715 55.468 54.840 -0.144 0.000 0.834 520 L CB -0.080 41.991 42.059 0.019 0.000 0.944 520 L HN 0.282 nan 8.230 nan 0.000 0.451 521 I N -2.221 118.223 120.570 -0.211 0.000 2.810 521 I HA -0.134 4.036 4.170 0.000 0.000 0.262 521 I C 2.566 178.597 176.117 -0.143 0.000 1.131 521 I CA 0.355 61.526 61.300 -0.215 0.000 1.453 521 I CB 0.086 37.993 38.000 -0.155 0.000 1.161 521 I HN 0.042 nan 8.210 nan 0.000 0.444 522 S N 0.342 116.017 115.700 -0.042 0.000 2.359 522 S HA -0.284 4.186 4.470 0.000 0.000 0.223 522 S C 2.104 176.694 174.600 -0.017 0.000 1.039 522 S CA 1.883 60.111 58.200 0.047 0.000 1.042 522 S CB -0.388 62.908 63.200 0.160 0.000 0.915 522 S HN 0.420 nan 8.310 nan 0.000 0.439 523 Y N 1.932 122.083 120.300 -0.248 0.000 2.097 523 Y HA -0.164 4.386 4.550 0.000 0.000 0.282 523 Y C 2.707 178.394 175.900 -0.355 0.000 1.152 523 Y CA 2.158 60.027 58.100 -0.385 0.000 1.136 523 Y CB -1.073 36.928 38.460 -0.765 0.000 0.975 523 Y HN 0.269 nan 8.280 nan 0.000 0.498 524 T N -1.384 112.880 114.554 -0.484 0.000 2.814 524 T HA -0.100 4.250 4.350 0.000 0.000 0.254 524 T C 1.747 176.271 174.700 -0.294 0.000 1.037 524 T CA 2.089 63.890 62.100 -0.498 0.000 1.143 524 T CB -0.615 67.899 68.868 -0.591 0.000 0.866 524 T HN 0.549 nan 8.240 nan 0.000 0.431 525 T N -0.409 114.020 114.554 -0.208 0.000 3.100 525 T HA 0.108 4.458 4.350 0.000 0.000 0.253 525 T C 0.810 175.459 174.700 -0.085 0.000 1.118 525 T CA 0.003 62.034 62.100 -0.115 0.000 1.058 525 T CB -0.332 68.496 68.868 -0.068 0.000 0.953 525 T HN 0.321 nan 8.240 nan 0.000 0.515 526 N N 1.914 120.557 118.700 -0.094 0.000 2.721 526 N HA -0.143 4.597 4.740 0.000 0.000 0.249 526 N C -0.463 175.046 175.510 -0.002 0.000 1.072 526 N CA 1.289 54.311 53.050 -0.046 0.000 0.710 526 N CB -0.507 37.944 38.487 -0.059 0.000 0.993 526 N HN 0.693 nan 8.380 nan 0.000 0.547 527 K N -0.072 120.339 120.400 0.020 0.000 2.579 527 K HA 0.440 4.761 4.320 0.000 0.000 0.284 527 K C -1.687 174.994 176.600 0.135 0.000 0.990 527 K CA -0.490 55.841 56.287 0.073 0.000 0.880 527 K CB 1.260 33.787 32.500 0.044 0.000 1.488 527 K HN -0.099 nan 8.250 nan 0.000 0.425 533 V N 2.336 121.969 119.914 -0.468 0.000 5.680 533 V HA 0.159 4.279 4.120 0.000 0.000 0.408 533 V C -2.712 173.264 176.094 -0.198 0.000 1.317 533 V CA -0.915 61.239 62.300 -0.244 0.000 2.259 533 V CB -1.180 30.582 31.823 -0.101 0.000 0.120 533 V HN 0.480 nan 8.190 nan 0.000 0.470 534 P HA 0.417 nan 4.420 nan 0.000 0.272 534 P C 0.379 177.571 177.300 -0.180 0.000 1.230 534 P CA 0.591 63.582 63.100 -0.182 0.000 0.788 534 P CB 0.799 32.402 31.700 -0.160 0.000 0.949 535 T N 0.343 114.755 114.554 -0.236 0.000 2.849 535 T HA 0.247 4.597 4.350 0.000 0.000 0.284 535 T C 1.318 175.840 174.700 -0.297 0.000 1.004 535 T CA -0.589 61.354 62.100 -0.261 0.000 1.021 535 T CB 0.869 69.525 68.868 -0.352 0.000 1.013 535 T HN 0.106 nan 8.240 nan 0.000 0.527 536 V N -0.477 119.325 119.914 -0.187 0.000 3.505 536 V HA 0.484 4.604 4.120 0.000 0.000 0.200 536 V C -0.628 175.447 176.094 -0.032 0.000 1.192 536 V CA 0.157 62.410 62.300 -0.077 0.000 1.397 536 V CB -0.120 31.707 31.823 0.007 0.000 1.403 536 V HN 0.787 nan 8.190 nan 0.000 0.489 537 F N 1.834 121.725 119.950 -0.099 0.000 3.588 537 F HA 0.356 4.883 4.527 0.000 0.000 0.396 537 F C -1.584 174.147 175.800 -0.115 0.000 1.213 537 F CA -1.105 56.853 58.000 -0.070 0.000 1.387 537 F CB 1.105 40.097 39.000 -0.013 0.000 2.059 537 F HN 0.445 nan 8.300 nan 0.000 0.754 538 D N 1.978 122.347 120.400 -0.051 0.000 2.505 538 D HA 0.241 4.881 4.640 0.000 0.000 0.250 538 D C -0.256 175.737 176.300 -0.512 0.000 1.164 538 D CA -0.501 53.354 54.000 -0.242 0.000 0.870 538 D CB 0.686 41.344 40.800 -0.237 0.000 1.160 538 D HN 0.409 nan 8.370 nan 0.000 0.549 539 N N 1.516 119.914 118.700 -0.503 0.000 2.273 539 N HA 0.074 4.815 4.740 0.000 0.000 0.227 539 N C -0.818 174.265 175.510 -0.711 0.000 1.292 539 N CA 0.414 53.081 53.050 -0.639 0.000 0.875 539 N CB 0.367 38.423 38.487 -0.717 0.000 1.105 539 N HN 0.431 nan 8.380 nan 0.000 0.434 540 Y N -0.959 119.223 120.300 -0.197 0.000 2.401 540 Y HA 0.435 4.986 4.550 0.000 0.000 0.330 540 Y C -0.558 175.291 175.900 -0.086 0.000 1.071 540 Y CA -1.063 56.969 58.100 -0.114 0.000 1.049 540 Y CB 1.460 39.878 38.460 -0.072 0.000 1.239 540 Y HN 0.507 nan 8.280 nan 0.000 0.437 541 A N 2.574 125.447 122.820 0.088 0.000 2.260 541 A HA 0.836 5.156 4.320 0.000 0.000 0.308 541 A C -0.722 176.876 177.584 0.024 0.000 1.254 541 A CA -0.370 51.696 52.037 0.048 0.000 0.874 541 A CB -0.126 18.883 19.000 0.016 0.000 1.153 541 A HN 1.043 nan 8.150 nan 0.000 0.527 542 V N 2.063 121.994 119.914 0.028 0.000 2.325 542 V HA 0.789 4.909 4.120 0.000 0.000 0.280 542 V C 0.428 176.538 176.094 0.025 0.000 1.016 542 V CA 0.198 62.475 62.300 -0.038 0.000 0.818 542 V CB 1.036 32.857 31.823 -0.003 0.000 1.019 542 V HN 1.188 nan 8.190 nan 0.000 0.434 543 T N 4.223 118.774 114.554 -0.005 0.000 3.151 543 T HA 0.616 4.967 4.350 0.000 0.000 0.332 543 T C 0.020 174.747 174.700 0.045 0.000 1.245 543 T CA -0.444 61.680 62.100 0.039 0.000 1.019 543 T CB -0.006 68.873 68.868 0.019 0.000 1.109 543 T HN 0.824 nan 8.240 nan 0.000 0.621 544 V N 3.008 122.997 119.914 0.125 0.000 2.785 544 V HA 0.593 4.713 4.120 0.000 0.000 0.300 544 V C 0.152 176.357 176.094 0.185 0.000 1.062 544 V CA -1.066 61.332 62.300 0.164 0.000 1.029 544 V CB 1.334 33.303 31.823 0.244 0.000 1.024 544 V HN 0.740 nan 8.190 nan 0.000 0.477 545 M N 3.896 123.585 119.600 0.148 0.000 2.227 545 M HA 0.647 5.127 4.480 0.000 0.000 0.335 545 M C -0.324 176.089 176.300 0.188 0.000 1.053 545 M CA -0.706 54.660 55.300 0.110 0.000 0.973 545 M CB 0.797 33.425 32.600 0.047 0.000 1.623 545 M HN 0.728 nan 8.290 nan 0.000 0.434 546 I N 1.149 121.864 120.570 0.242 0.000 2.771 546 I HA 0.607 4.777 4.170 0.000 0.000 0.268 546 I C 0.672 176.941 176.117 0.253 0.000 1.589 546 I CA 0.048 61.517 61.300 0.281 0.000 0.838 546 I CB 0.224 38.421 38.000 0.330 0.000 1.551 546 I HN 0.973 nan 8.210 nan 0.000 0.545 547 G N 1.684 110.552 108.800 0.114 0.000 2.547 547 G HA2 0.117 4.077 3.960 0.000 0.000 0.271 547 G HA3 0.117 4.077 3.960 0.000 0.000 0.271 547 G C 1.638 176.536 174.900 -0.004 0.000 1.209 547 G CA 1.189 46.327 45.100 0.063 0.000 0.959 547 G HN 2.367 nan 8.290 nan 0.000 0.563 548 G N -0.056 108.738 108.800 -0.010 0.000 2.830 548 G HA2 0.218 4.178 3.960 0.000 0.000 0.230 548 G HA3 0.218 4.178 3.960 0.000 0.000 0.230 548 G C 0.934 175.740 174.900 -0.157 0.000 1.172 548 G CA 3.351 48.415 45.100 -0.060 0.000 0.764 548 G HN 2.223 nan 8.290 nan 0.000 0.640 549 E N 0.743 120.730 120.200 -0.356 0.000 2.244 549 E HA 0.686 5.036 4.350 0.000 0.000 0.266 549 E C -2.650 173.553 176.600 -0.662 0.000 0.914 549 E CA -2.025 54.073 56.400 -0.503 0.000 0.794 549 E CB 0.905 30.259 29.700 -0.577 0.000 1.210 549 E HN 0.261 nan 8.360 nan 0.000 0.414 550 P HA 0.130 nan 4.420 nan 0.000 0.267 550 P C -1.107 175.993 177.300 -0.332 0.000 1.201 550 P CA 0.334 63.289 63.100 -0.242 0.000 0.775 550 P CB 0.128 31.756 31.700 -0.119 0.000 0.854 551 Y N -0.452 119.865 120.300 0.029 0.000 2.349 551 Y HA 0.217 4.767 4.550 0.000 0.000 0.324 551 Y C 0.307 176.234 175.900 0.045 0.000 1.005 551 Y CA -0.534 57.591 58.100 0.041 0.000 1.240 551 Y CB 0.486 38.979 38.460 0.055 0.000 1.117 551 Y HN 0.106 nan 8.280 nan 0.000 0.463 552 T N 5.393 120.065 114.554 0.196 0.000 2.978 552 T HA 0.148 4.498 4.350 0.000 0.000 0.278 552 T C -0.204 174.586 174.700 0.150 0.000 0.945 552 T CA -0.077 62.105 62.100 0.135 0.000 1.070 552 T CB -0.621 68.301 68.868 0.091 0.000 0.948 552 T HN 0.335 nan 8.240 nan 0.000 0.617 553 L N 4.333 125.650 121.223 0.157 0.000 2.278 553 L HA 0.620 4.960 4.340 0.000 0.000 0.287 553 L C 0.578 177.548 176.870 0.167 0.000 1.072 553 L CA -0.074 54.863 54.840 0.161 0.000 0.819 553 L CB 0.366 42.540 42.059 0.193 0.000 1.176 553 L HN 0.485 nan 8.230 nan 0.000 0.435 554 G N 6.095 115.005 108.800 0.183 0.000 2.356 554 G HA2 0.531 4.491 3.960 0.000 0.000 0.298 554 G HA3 0.531 4.491 3.960 0.000 0.000 0.298 554 G C -0.919 174.154 174.900 0.288 0.000 1.145 554 G CA -0.569 44.662 45.100 0.217 0.000 0.850 554 G HN 0.616 nan 8.290 nan 0.000 0.487 555 L N 2.686 124.047 121.223 0.231 0.000 2.366 555 L HA 0.340 4.680 4.340 0.000 0.000 0.266 555 L C -0.967 176.057 176.870 0.257 0.000 1.010 555 L CA -0.617 54.419 54.840 0.326 0.000 0.879 555 L CB 0.889 43.175 42.059 0.377 0.000 1.228 555 L HN 0.337 nan 8.230 nan 0.000 0.439 556 F N 0.825 120.869 119.950 0.156 0.000 2.411 556 F HA 0.314 4.841 4.527 0.000 0.000 0.350 556 F C 0.834 176.734 175.800 0.166 0.000 1.114 556 F CA -0.525 57.563 58.000 0.147 0.000 1.135 556 F CB 0.637 39.724 39.000 0.145 0.000 1.120 556 F HN 0.332 nan 8.300 nan 0.000 0.495 557 D N 0.962 121.525 120.400 0.272 0.000 2.253 557 D HA 0.429 5.069 4.640 0.000 0.000 0.249 557 D C 0.133 176.454 176.300 0.036 0.000 1.049 557 D CA 0.207 54.280 54.000 0.123 0.000 0.929 557 D CB 1.637 42.458 40.800 0.035 0.000 1.176 557 D HN 0.656 nan 8.370 nan 0.000 0.437 558 T N -2.003 112.443 114.554 -0.180 0.000 2.742 558 T HA 0.775 5.125 4.350 0.000 0.000 0.282 558 T C -1.080 173.237 174.700 -0.639 0.000 1.025 558 T CA -0.931 60.842 62.100 -0.545 0.000 1.020 558 T CB 1.330 70.180 68.868 -0.030 0.000 1.317 558 T HN 0.250 nan 8.240 nan 0.000 0.538 559 A N 0.167 122.600 122.820 -0.644 0.000 2.360 559 A HA 0.699 5.019 4.320 0.000 0.000 0.309 559 A C 1.259 178.828 177.584 -0.026 0.000 1.311 559 A CA -0.304 51.467 52.037 -0.443 0.000 0.805 559 A CB 0.105 18.579 19.000 -0.876 0.000 1.144 559 A HN 1.274 nan 8.150 nan 0.000 0.486 560 G N 1.026 109.813 108.800 -0.022 0.000 2.535 560 G HA2 -0.062 3.898 3.960 0.000 0.000 0.218 560 G HA3 -0.062 3.898 3.960 0.000 0.000 0.218 560 G C 0.631 175.733 174.900 0.337 0.000 1.122 560 G CA 0.374 45.588 45.100 0.189 0.000 0.769 560 G HN 0.764 nan 8.290 nan 0.000 0.549 561 Q N -0.256 119.694 119.800 0.252 0.000 2.373 561 Q HA 0.165 4.505 4.340 0.000 0.000 0.255 561 Q C 0.981 177.138 176.000 0.261 0.000 0.980 561 Q CA -0.266 55.691 55.803 0.257 0.000 0.882 561 Q CB 1.230 30.126 28.738 0.263 0.000 1.249 561 Q HN 0.379 nan 8.270 nan 0.000 0.438 562 E N 2.048 122.342 120.200 0.158 0.000 2.169 562 E HA -0.295 4.055 4.350 0.000 0.000 0.202 562 E C 0.739 177.375 176.600 0.060 0.000 1.016 562 E CA 1.838 58.291 56.400 0.088 0.000 0.817 562 E CB 0.226 29.945 29.700 0.031 0.000 0.736 562 E HN 0.625 nan 8.360 nan 0.000 0.462 563 D N -0.376 120.029 120.400 0.007 0.000 2.117 563 D HA -0.193 4.447 4.640 0.000 0.000 0.197 563 D C 1.550 177.716 176.300 -0.222 0.000 0.987 563 D CA 1.037 54.938 54.000 -0.165 0.000 0.829 563 D CB -0.495 40.131 40.800 -0.291 0.000 0.961 563 D HN 0.393 nan 8.370 nan 0.000 0.460 564 Y N 1.725 122.088 120.300 0.106 0.000 2.639 564 Y HA -0.074 4.476 4.550 0.000 0.000 0.297 564 Y C 1.556 177.565 175.900 0.181 0.000 1.151 564 Y CA 0.467 58.662 58.100 0.158 0.000 1.335 564 Y CB -0.375 38.168 38.460 0.139 0.000 0.994 564 Y HN -0.135 nan 8.280 nan 0.000 0.548 565 D N -0.327 120.207 120.400 0.224 0.000 2.271 565 D HA -0.153 4.487 4.640 0.000 0.000 0.207 565 D C 2.086 178.480 176.300 0.156 0.000 0.983 565 D CA 1.008 55.126 54.000 0.196 0.000 0.878 565 D CB 0.002 40.865 40.800 0.106 0.000 0.920 565 D HN 0.180 nan 8.370 nan 0.000 0.479 566 R N -0.349 120.222 120.500 0.118 0.000 2.052 566 R HA 0.176 4.516 4.340 0.000 0.000 0.224 566 R C 2.050 178.395 176.300 0.075 0.000 1.149 566 R CA 0.556 56.700 56.100 0.074 0.000 0.962 566 R CB -0.341 29.977 30.300 0.029 0.000 0.856 566 R HN 0.148 nan 8.270 nan 0.000 0.433 567 L N 0.033 121.322 121.223 0.110 0.000 2.376 567 L HA 0.112 4.452 4.340 0.000 0.000 0.219 567 L C 2.365 179.235 176.870 0.000 0.000 1.133 567 L CA 0.859 55.733 54.840 0.058 0.000 0.816 567 L CB -0.375 41.761 42.059 0.128 0.000 0.933 567 L HN 0.050 nan 8.230 nan 0.000 0.449 568 R N 0.733 121.322 120.500 0.147 0.000 2.075 568 R HA -0.081 4.260 4.340 0.000 0.000 0.232 568 R C -0.363 175.723 176.300 -0.357 0.000 1.126 568 R CA 1.258 57.446 56.100 0.147 0.000 0.963 568 R CB -1.054 29.454 30.300 0.347 0.000 0.858 568 R HN 0.305 nan 8.270 nan 0.000 0.435 569 P HA -0.105 nan 4.420 nan 0.000 0.221 569 P C 0.696 177.558 177.300 -0.730 0.000 1.145 569 P CA 1.121 63.773 63.100 -0.747 0.000 0.795 569 P CB -0.112 31.504 31.700 -0.141 0.000 0.775 570 L N -2.173 118.789 121.223 -0.435 0.000 2.610 570 L HA 0.077 4.417 4.340 0.000 0.000 0.232 570 L C 1.656 178.347 176.870 -0.299 0.000 1.149 570 L CA 0.733 55.400 54.840 -0.289 0.000 0.872 570 L CB -0.712 41.221 42.059 -0.210 0.000 0.992 570 L HN -0.104 nan 8.230 nan 0.000 0.447 571 S N -1.470 113.987 115.700 -0.406 0.000 2.556 571 S HA 0.118 4.588 4.470 0.000 0.000 0.216 571 S C 1.249 175.791 174.600 -0.097 0.000 0.970 571 S CA -0.153 57.892 58.200 -0.257 0.000 0.912 571 S CB 0.097 63.242 63.200 -0.091 0.000 0.790 571 S HN 0.353 nan 8.310 nan 0.000 0.504 572 Y N 1.081 121.326 120.300 -0.091 0.000 2.441 572 Y HA 0.311 4.861 4.550 0.000 0.000 0.288 572 Y C -1.941 173.909 175.900 -0.083 0.000 1.118 572 Y CA -1.789 56.300 58.100 -0.018 0.000 1.215 572 Y CB -2.061 36.441 38.460 0.069 0.000 1.118 572 Y HN 0.039 nan 8.280 nan 0.000 0.547 573 P HA -0.092 nan 4.420 nan 0.000 0.261 573 P C -0.156 177.096 177.300 -0.079 0.000 1.158 573 P CA 1.306 64.402 63.100 -0.007 0.000 0.758 573 P CB 0.123 31.803 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 4.165 4.340 0.000 0.000 0.266 574 Q C -0.343 175.590 176.000 -0.112 0.000 1.053 574 Q CA 1.341 57.107 55.803 -0.062 0.000 1.029 574 Q CB -2.869 25.841 28.738 -0.047 0.000 1.423 574 Q HN 0.437 nan 8.270 nan 0.000 0.516 575 T N 0.942 115.405 114.554 -0.152 0.000 2.749 575 T HA 0.209 4.559 4.350 0.000 0.000 0.295 575 T C 0.449 175.021 174.700 -0.213 0.000 0.936 575 T CA -0.415 61.520 62.100 -0.275 0.000 1.060 575 T CB 0.521 69.075 68.868 -0.524 0.000 0.904 575 T HN 0.104 nan 8.240 nan 0.000 0.500 576 D N 2.377 122.661 120.400 -0.193 0.000 2.463 576 D HA 0.307 4.947 4.640 0.000 0.000 0.224 576 D C -0.133 176.070 176.300 -0.161 0.000 1.174 576 D CA 0.054 53.973 54.000 -0.135 0.000 0.829 576 D CB 0.829 41.581 40.800 -0.080 0.000 0.993 576 D HN 0.267 nan 8.370 nan 0.000 0.497 577 V N 0.783 120.544 119.914 -0.256 0.000 2.803 577 V HA 0.127 4.247 4.120 0.000 0.000 0.244 577 V C -1.912 174.023 176.094 -0.265 0.000 1.813 577 V CA -0.763 61.425 62.300 -0.186 0.000 0.835 577 V CB 0.611 32.365 31.823 -0.116 0.000 1.279 577 V HN -0.081 nan 8.190 nan 0.000 0.496 578 F N 5.961 125.921 119.950 0.017 0.000 2.440 578 F HA 0.731 5.258 4.527 0.000 0.000 0.328 578 F C 0.272 176.094 175.800 0.037 0.000 1.070 578 F CA -0.812 57.227 58.000 0.065 0.000 1.011 578 F CB 1.909 41.006 39.000 0.161 0.000 1.226 578 F HN 0.275 nan 8.300 nan 0.000 0.491 579 L N 3.504 124.879 121.223 0.254 0.000 2.401 579 L HA 0.403 4.743 4.340 0.000 0.000 0.263 579 L C -1.245 175.683 176.870 0.097 0.000 1.004 579 L CA -0.632 54.259 54.840 0.084 0.000 0.881 579 L CB 1.352 43.388 42.059 -0.038 0.000 1.219 579 L HN 0.277 nan 8.230 nan 0.000 0.441 580 V N 2.225 122.200 119.914 0.102 0.000 2.364 580 V HA 0.273 4.393 4.120 0.000 0.000 0.272 580 V C 0.185 176.325 176.094 0.077 0.000 1.036 580 V CA -0.356 61.975 62.300 0.052 0.000 0.880 580 V CB 1.332 33.195 31.823 0.068 0.000 0.991 580 V HN 0.746 nan 8.190 nan 0.000 0.460 581 C N 6.441 125.735 119.300 -0.010 0.000 2.355 581 C HA 0.843 5.303 4.460 0.000 0.000 0.332 581 C C -0.143 174.932 174.990 0.142 0.000 1.255 581 C CA -0.863 58.173 59.018 0.030 0.000 1.792 581 C CB 0.294 28.005 27.740 -0.048 0.000 2.300 581 C HN 0.853 nan 8.230 nan 0.000 0.515 582 F N 0.376 120.362 119.950 0.060 0.000 2.613 582 F HA 0.714 5.241 4.527 0.000 0.000 0.314 582 F C -0.316 175.537 175.800 0.089 0.000 1.075 582 F CA -0.841 57.224 58.000 0.108 0.000 0.945 582 F CB 1.231 40.344 39.000 0.189 0.000 1.310 582 F HN 0.391 nan 8.300 nan 0.000 0.467 583 S N 2.502 118.327 115.700 0.208 0.000 2.404 583 S HA 0.311 4.781 4.470 0.000 0.000 0.309 583 S C 0.864 175.547 174.600 0.140 0.000 1.076 583 S CA -0.504 57.721 58.200 0.041 0.000 1.095 583 S CB 0.589 63.845 63.200 0.093 0.000 0.972 583 S HN 0.727 nan 8.310 nan 0.000 0.484 584 V N 5.332 125.144 119.914 -0.170 0.000 2.357 584 V HA -0.217 3.903 4.120 0.000 0.000 0.257 584 V C 2.150 178.323 176.094 0.131 0.000 1.082 584 V CA 2.577 64.914 62.300 0.062 0.000 1.078 584 V CB -0.522 31.241 31.823 -0.099 0.000 0.663 584 V HN 0.965 nan 8.190 nan 0.000 0.455 585 V N -2.893 117.066 119.914 0.076 0.000 3.633 585 V HA 0.346 4.466 4.120 0.000 0.000 0.283 585 V C 0.617 176.761 176.094 0.082 0.000 1.305 585 V CA 0.716 63.055 62.300 0.065 0.000 1.153 585 V CB 0.460 32.306 31.823 0.038 0.000 0.950 585 V HN 0.360 nan 8.190 nan 0.000 0.432 586 S N 1.839 117.615 115.700 0.126 0.000 2.745 586 S HA 0.564 5.034 4.470 0.000 0.000 0.283 586 S C -1.697 173.008 174.600 0.174 0.000 1.170 586 S CA -0.946 57.333 58.200 0.131 0.000 1.119 586 S CB 1.894 65.171 63.200 0.128 0.000 1.035 586 S HN 0.323 nan 8.310 nan 0.000 0.483 587 P HA -0.037 nan 4.420 nan 0.000 0.230 587 P C 1.368 178.765 177.300 0.161 0.000 1.158 587 P CA 0.637 63.831 63.100 0.157 0.000 0.769 587 P CB -0.067 31.700 31.700 0.111 0.000 0.807 588 S N 0.343 116.119 115.700 0.127 0.000 2.371 588 S HA -0.143 4.328 4.470 0.000 0.000 0.224 588 S C 2.266 176.942 174.600 0.126 0.000 1.029 588 S CA 1.327 59.585 58.200 0.096 0.000 0.978 588 S CB -1.568 61.678 63.200 0.078 0.000 0.833 588 S HN 0.278 nan 8.310 nan 0.000 0.466 589 S N 1.540 117.352 115.700 0.187 0.000 2.392 589 S HA -0.226 4.244 4.470 0.000 0.000 0.232 589 S C 1.594 176.370 174.600 0.294 0.000 1.041 589 S CA 1.482 59.841 58.200 0.266 0.000 1.026 589 S CB -0.938 62.447 63.200 0.309 0.000 0.845 589 S HN 0.533 nan 8.310 nan 0.000 0.465 590 F N 2.290 122.237 119.950 -0.006 0.000 2.234 590 F HA 0.221 4.748 4.527 0.000 0.000 0.296 590 F C 2.090 177.776 175.800 -0.190 0.000 1.089 590 F CA 1.290 59.101 58.000 -0.315 0.000 1.343 590 F CB -0.345 38.359 39.000 -0.495 0.000 1.040 590 F HN 0.161 nan 8.300 nan 0.000 0.498 591 E N -0.010 120.119 120.200 -0.118 0.000 2.371 591 E HA -0.048 4.302 4.350 0.000 0.000 0.194 591 E C 1.482 177.994 176.600 -0.146 0.000 1.012 591 E CA 0.719 56.998 56.400 -0.201 0.000 0.860 591 E CB -0.684 28.959 29.700 -0.095 0.000 0.811 591 E HN 0.512 nan 8.360 nan 0.000 0.502 592 N N -0.426 118.249 118.700 -0.042 0.000 2.422 592 N HA -0.026 4.715 4.740 0.000 0.000 0.181 592 N C 1.483 177.002 175.510 0.015 0.000 1.080 592 N CA 0.090 53.109 53.050 -0.053 0.000 0.893 592 N CB 0.373 38.855 38.487 -0.008 0.000 0.973 592 N HN -0.103 nan 8.380 nan 0.000 0.456 593 V N 1.690 121.647 119.914 0.072 0.000 2.324 593 V HA -0.320 3.800 4.120 0.000 0.000 0.250 593 V C 2.181 178.255 176.094 -0.034 0.000 1.060 593 V CA 2.059 64.427 62.300 0.113 0.000 1.042 593 V CB -0.320 31.465 31.823 -0.064 0.000 0.650 593 V HN 0.517 nan 8.190 nan 0.000 0.450 594 K N 0.169 120.466 120.400 -0.172 0.000 2.190 594 K HA 0.041 4.361 4.320 0.000 0.000 0.202 594 K C 1.359 177.835 176.600 -0.206 0.000 1.045 594 K CA 0.734 56.894 56.287 -0.212 0.000 0.976 594 K CB -0.146 32.193 32.500 -0.268 0.000 0.849 594 K HN 0.217 nan 8.250 nan 0.000 0.468 595 E N 0.611 120.684 120.200 -0.211 0.000 2.341 595 E HA 0.165 4.515 4.350 0.000 0.000 0.279 595 E C -0.251 176.175 176.600 -0.289 0.000 1.395 595 E CA -0.143 56.129 56.400 -0.213 0.000 1.648 595 E CB 0.341 29.935 29.700 -0.176 0.000 1.524 595 E HN 0.409 nan 8.360 nan 0.000 0.462 596 K N -1.123 119.055 120.400 -0.369 0.000 2.655 596 K HA -0.039 4.281 4.320 0.000 0.000 0.239 596 K C 0.137 176.324 176.600 -0.688 0.000 2.785 596 K CA 0.284 56.187 56.287 -0.640 0.000 1.462 596 K CB -1.108 30.861 32.500 -0.884 0.000 3.026 596 K HN 0.177 nan 8.250 nan 0.000 0.359 597 W N 1.633 122.865 121.300 -0.113 0.000 2.381 597 W HA -0.054 4.606 4.660 0.000 0.000 0.321 597 W C 2.034 178.402 176.519 -0.252 0.000 1.196 597 W CA 0.982 58.240 57.345 -0.145 0.000 1.304 597 W CB -0.686 28.709 29.460 -0.108 0.000 1.166 597 W HN 0.008 nan 8.180 nan 0.000 0.473 598 V N 1.437 121.301 119.914 -0.083 0.000 2.231 598 V HA -0.308 3.812 4.120 0.000 0.000 0.250 598 V C -0.427 175.490 176.094 -0.295 0.000 1.058 598 V CA 2.545 64.657 62.300 -0.314 0.000 1.022 598 V CB -2.038 29.592 31.823 -0.322 0.000 0.640 598 V HN -0.014 nan 8.190 nan 0.000 0.445 599 P HA -0.207 nan 4.420 nan 0.000 0.214 599 P C 1.660 178.898 177.300 -0.104 0.000 1.163 599 P CA 1.685 64.688 63.100 -0.162 0.000 0.889 599 P CB -0.075 31.521 31.700 -0.174 0.000 0.790 600 E N -1.219 118.914 120.200 -0.112 0.000 2.284 600 E HA -0.194 4.157 4.350 0.000 0.000 0.200 600 E C 1.621 178.291 176.600 0.117 0.000 1.008 600 E CA 0.820 57.239 56.400 0.031 0.000 0.829 600 E CB -0.397 29.363 29.700 0.101 0.000 0.744 600 E HN 0.229 nan 8.360 nan 0.000 0.491 601 I N -1.144 119.355 120.570 -0.118 0.000 4.035 601 I HA -0.053 4.117 4.170 0.000 0.000 0.321 601 I C 1.428 177.443 176.117 -0.170 0.000 1.289 601 I CA 0.387 61.465 61.300 -0.370 0.000 1.236 601 I CB 0.612 38.182 38.000 -0.716 0.000 1.076 601 I HN 0.007 nan 8.210 nan 0.000 0.418 602 T N -1.507 112.984 114.554 -0.106 0.000 3.034 602 T HA -0.035 4.315 4.350 0.000 0.000 0.248 602 T C 1.776 176.513 174.700 0.061 0.000 1.040 602 T CA 0.387 62.492 62.100 0.009 0.000 1.107 602 T CB -0.162 68.671 68.868 -0.058 0.000 0.932 602 T HN 0.302 nan 8.240 nan 0.000 0.474 603 H N 0.794 119.829 119.070 -0.059 0.000 2.555 603 H HA 0.065 4.621 4.556 0.000 0.000 0.269 603 H C 1.421 176.674 175.328 -0.125 0.000 0.988 603 H CA 0.941 56.935 56.048 -0.090 0.000 1.178 603 H CB -0.051 29.635 29.762 -0.126 0.000 1.373 603 H HN 0.345 nan 8.280 nan 0.000 0.588 604 H N -0.775 118.356 119.070 0.102 0.000 2.336 604 H HA 0.236 4.792 4.556 0.000 0.000 0.307 604 H C 0.263 175.647 175.328 0.094 0.000 1.056 604 H CA 0.796 56.915 56.048 0.119 0.000 1.471 604 H CB 0.118 30.043 29.762 0.272 0.000 1.502 604 H HN 0.207 nan 8.280 nan 0.000 0.630 605 C N 4.526 123.987 119.300 0.268 0.000 3.188 605 C HA 0.305 4.765 4.460 0.000 0.000 0.230 605 C C -2.383 172.751 174.990 0.240 0.000 1.239 605 C CA -1.107 58.060 59.018 0.250 0.000 1.494 605 C CB 0.296 28.235 27.740 0.332 0.000 1.798 605 C HN 0.292 nan 8.230 nan 0.000 0.458 606 P HA 0.360 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 0.336 63.540 63.100 0.174 0.000 0.784 606 P CB 1.352 33.122 31.700 0.116 0.000 0.913 607 K N -1.058 119.368 120.400 0.044 0.000 3.423 607 K HA -0.058 4.262 4.320 0.000 0.000 0.275 607 K C -0.154 176.361 176.600 -0.142 0.000 1.344 607 K CA 1.367 57.624 56.287 -0.050 0.000 0.911 607 K CB -2.551 29.945 32.500 -0.008 0.000 1.503 607 K HN 0.741 nan 8.250 nan 0.000 0.499 608 T N 0.269 114.721 114.554 -0.169 0.000 2.728 608 T HA 0.523 4.873 4.350 0.000 0.000 0.296 608 T C -2.430 171.930 174.700 -0.567 0.000 0.940 608 T CA -1.850 60.124 62.100 -0.210 0.000 1.013 608 T CB 1.272 70.136 68.868 -0.007 0.000 0.912 608 T HN -0.095 nan 8.240 nan 0.000 0.484 609 P HA -0.098 nan 4.420 nan 0.000 0.263 609 P C -0.896 176.169 177.300 -0.391 0.000 1.145 609 P CA 0.389 63.235 63.100 -0.424 0.000 0.755 609 P CB 0.002 31.597 31.700 -0.175 0.000 0.746 610 F N 2.467 122.479 119.950 0.104 0.000 2.450 610 F HA 0.502 5.029 4.527 0.000 0.000 0.332 610 F C 0.756 176.606 175.800 0.084 0.000 1.093 610 F CA -0.946 57.123 58.000 0.114 0.000 1.003 610 F CB 1.139 40.176 39.000 0.061 0.000 1.151 610 F HN 0.093 nan 8.300 nan 0.000 0.474 611 L N 4.492 125.877 121.223 0.271 0.000 2.377 611 L HA 0.434 4.774 4.340 0.000 0.000 0.270 611 L C -1.091 175.882 176.870 0.171 0.000 0.991 611 L CA -1.036 53.899 54.840 0.159 0.000 0.851 611 L CB 1.586 43.678 42.059 0.054 0.000 1.218 611 L HN 0.603 nan 8.230 nan 0.000 0.420 612 L N 6.272 127.628 121.223 0.221 0.000 2.369 612 L HA 0.340 4.680 4.340 0.000 0.000 0.279 612 L C -0.920 176.176 176.870 0.376 0.000 1.108 612 L CA 0.206 55.221 54.840 0.291 0.000 0.852 612 L CB 1.057 43.278 42.059 0.271 0.000 1.169 612 L HN 0.310 nan 8.230 nan 0.000 0.452 613 V N 5.829 125.908 119.914 0.276 0.000 2.304 613 V HA 0.480 4.600 4.120 0.000 0.000 0.278 613 V C 0.878 176.928 176.094 -0.073 0.000 1.018 613 V CA -0.312 62.053 62.300 0.108 0.000 0.814 613 V CB 0.881 32.677 31.823 -0.045 0.000 1.021 613 V HN 0.935 nan 8.190 nan 0.000 0.440 614 G N 3.200 111.964 108.800 -0.059 0.000 2.380 614 G HA2 0.500 4.460 3.960 0.000 0.000 0.262 614 G HA3 0.500 4.460 3.960 0.000 0.000 0.262 614 G C -0.076 174.588 174.900 -0.393 0.000 1.243 614 G CA 0.101 44.772 45.100 -0.716 0.000 0.865 614 G HN 0.554 nan 8.290 nan 0.000 0.513 615 T N 1.255 115.542 114.554 -0.445 0.000 2.930 615 T HA 0.471 4.821 4.350 0.000 0.000 0.290 615 T C 0.017 174.627 174.700 -0.151 0.000 1.052 615 T CA -0.341 61.638 62.100 -0.203 0.000 1.017 615 T CB 1.489 70.272 68.868 -0.142 0.000 1.137 615 T HN 0.660 nan 8.240 nan 0.000 0.511 616 Q N 0.341 120.101 119.800 -0.066 0.000 2.470 616 Q HA -0.133 4.207 4.340 0.000 0.000 0.290 616 Q C 0.751 176.725 176.000 -0.043 0.000 1.353 616 Q CA 0.122 55.905 55.803 -0.034 0.000 0.787 616 Q CB -1.784 26.946 28.738 -0.013 0.000 1.158 616 Q HN 0.681 nan 8.270 nan 0.000 0.426 617 I N -0.656 119.884 120.570 -0.050 0.000 2.761 617 I HA -0.174 3.996 4.170 0.000 0.000 0.261 617 I C 2.258 178.355 176.117 -0.032 0.000 1.198 617 I CA 1.065 62.340 61.300 -0.042 0.000 1.482 617 I CB -0.499 37.473 38.000 -0.046 0.000 1.100 617 I HN 0.376 nan 8.210 nan 0.000 0.445 618 D N 3.063 123.441 120.400 -0.037 0.000 2.106 618 D HA -0.248 4.392 4.640 0.000 0.000 0.191 618 D C 1.849 178.131 176.300 -0.029 0.000 0.997 618 D CA 1.537 55.512 54.000 -0.041 0.000 0.834 618 D CB -0.710 40.052 40.800 -0.063 0.000 0.956 618 D HN 0.395 nan 8.370 nan 0.000 0.448 619 L N 0.049 121.259 121.223 -0.021 0.000 2.749 619 L HA 0.034 4.374 4.340 0.000 0.000 0.245 619 L C 2.682 179.550 176.870 -0.004 0.000 1.156 619 L CA -0.074 54.761 54.840 -0.009 0.000 0.890 619 L CB -0.294 41.766 42.059 0.001 0.000 1.036 619 L HN 0.020 nan 8.230 nan 0.000 0.441 620 R N 0.451 120.947 120.500 -0.008 0.000 2.052 620 R HA -0.010 4.330 4.340 0.000 0.000 0.224 620 R C 0.302 176.601 176.300 -0.003 0.000 1.149 620 R CA 0.913 57.011 56.100 -0.003 0.000 0.962 620 R CB 0.131 30.428 30.300 -0.005 0.000 0.856 620 R HN 0.368 nan 8.270 nan 0.000 0.433 621 D N 1.388 121.783 120.400 -0.007 0.000 2.943 621 D HA 0.065 4.705 4.640 0.000 0.000 0.249 621 D C -0.862 175.433 176.300 -0.008 0.000 1.231 621 D CA 0.191 54.186 54.000 -0.007 0.000 0.979 621 D CB 0.325 41.120 40.800 -0.009 0.000 1.053 621 D HN 0.108 nan 8.370 nan 0.000 0.504 622 D N 0.446 120.843 120.400 -0.005 0.000 2.330 622 D HA 0.190 4.830 4.640 0.000 0.000 0.249 622 D C -1.909 174.390 176.300 -0.001 0.000 1.306 622 D CA -1.981 52.016 54.000 -0.005 0.000 0.956 622 D CB 1.811 42.606 40.800 -0.008 0.000 1.261 622 D HN -0.204 nan 8.370 nan 0.000 0.544 623 P HA -0.337 nan 4.420 nan 0.000 0.216 623 P C 1.308 178.610 177.300 0.004 0.000 1.062 623 P CA 2.495 65.596 63.100 0.001 0.000 0.995 623 P CB 0.059 31.759 31.700 -0.000 0.000 0.762 624 S N -1.852 113.851 115.700 0.005 0.000 2.383 624 S HA -0.165 4.305 4.470 0.000 0.000 0.227 624 S C 1.930 176.536 174.600 0.011 0.000 1.026 624 S CA 2.011 60.216 58.200 0.007 0.000 0.981 624 S CB -2.115 61.089 63.200 0.007 0.000 0.818 624 S HN 0.387 nan 8.310 nan 0.000 0.472 625 T N 2.459 117.020 114.554 0.011 0.000 2.652 625 T HA -0.017 4.333 4.350 0.000 0.000 0.267 625 T C 1.831 176.541 174.700 0.016 0.000 1.039 625 T CA 1.292 63.402 62.100 0.016 0.000 1.153 625 T CB -0.851 68.026 68.868 0.015 0.000 0.863 625 T HN 0.327 nan 8.240 nan 0.000 0.428 626 I N 2.584 123.162 120.570 0.012 0.000 2.423 626 I HA -0.117 4.053 4.170 0.000 0.000 0.254 626 I C 3.109 179.233 176.117 0.012 0.000 1.151 626 I CA 1.800 63.107 61.300 0.012 0.000 1.421 626 I CB -1.992 36.013 38.000 0.008 0.000 1.079 626 I HN 0.619 nan 8.210 nan 0.000 0.431 627 E N 1.863 122.070 120.200 0.011 0.000 2.008 627 E HA -0.195 4.155 4.350 0.000 0.000 0.191 627 E C 2.439 179.047 176.600 0.013 0.000 0.986 627 E CA 1.694 58.101 56.400 0.011 0.000 0.807 627 E CB -0.912 28.794 29.700 0.010 0.000 0.766 627 E HN 0.549 nan 8.360 nan 0.000 0.450 628 K N 0.421 120.830 120.400 0.015 0.000 2.585 628 K HA 0.303 4.623 4.320 0.000 0.000 0.194 628 K C 2.002 178.615 176.600 0.021 0.000 1.037 628 K CA 1.456 57.754 56.287 0.018 0.000 0.964 628 K CB -0.920 31.592 32.500 0.020 0.000 0.787 628 K HN 0.802 nan 8.250 nan 0.000 0.488 629 L N -5.726 115.510 121.223 0.021 0.000 2.749 629 L HA 0.601 4.941 4.340 0.000 0.000 0.242 629 L C 2.053 178.935 176.870 0.021 0.000 1.103 629 L CA 0.729 55.584 54.840 0.024 0.000 0.906 629 L CB 0.372 42.449 42.059 0.029 0.000 1.228 629 L HN -0.051 nan 8.230 nan 0.000 0.517 630 A N 0.066 122.896 122.820 0.017 0.000 2.302 630 A HA 0.181 4.501 4.320 0.000 0.000 0.219 630 A C 1.839 179.430 177.584 0.013 0.000 1.243 630 A CA 0.460 52.505 52.037 0.014 0.000 0.856 630 A CB -0.383 18.624 19.000 0.011 0.000 0.893 630 A HN 0.429 nan 8.150 nan 0.000 0.491 631 K N -1.015 119.394 120.400 0.014 0.000 2.438 631 K HA 0.200 4.520 4.320 0.000 0.000 0.206 631 K C 0.533 177.142 176.600 0.015 0.000 1.081 631 K CA 0.015 56.310 56.287 0.013 0.000 1.053 631 K CB 0.199 32.707 32.500 0.013 0.000 0.908 631 K HN 0.391 nan 8.250 nan 0.000 0.556 632 N N 1.033 119.744 118.700 0.017 0.000 2.332 632 N HA -0.029 4.712 4.740 0.000 0.000 0.190 632 N C 0.054 175.575 175.510 0.019 0.000 1.117 632 N CA 0.574 53.636 53.050 0.019 0.000 0.883 632 N CB 0.775 39.276 38.487 0.024 0.000 1.089 632 N HN 0.170 nan 8.380 nan 0.000 0.480 633 K N -0.326 120.085 120.400 0.017 0.000 3.384 633 K HA -0.110 4.210 4.320 0.000 0.000 0.249 633 K C -0.728 175.883 176.600 0.019 0.000 1.267 633 K CA 0.377 56.674 56.287 0.016 0.000 0.906 633 K CB -1.307 31.202 32.500 0.015 0.000 1.592 633 K HN -0.019 nan 8.250 nan 0.000 0.549 634 Q N 1.970 121.784 119.800 0.022 0.000 2.318 634 Q HA 0.455 4.795 4.340 0.000 0.000 0.222 634 Q C 0.139 176.151 176.000 0.020 0.000 1.003 634 Q CA -0.043 55.776 55.803 0.026 0.000 0.936 634 Q CB 1.284 30.043 28.738 0.035 0.000 1.204 634 Q HN 0.444 nan 8.270 nan 0.000 0.524 635 K N -0.797 119.614 120.400 0.018 0.000 2.575 635 K HA 0.498 4.818 4.320 0.000 0.000 0.279 635 K C -3.174 173.428 176.600 0.004 0.000 0.969 635 K CA -1.965 54.327 56.287 0.009 0.000 0.868 635 K CB 0.670 33.171 32.500 0.001 0.000 1.457 635 K HN 0.168 nan 8.250 nan 0.000 0.426 636 P HA 0.338 nan 4.420 nan 0.000 0.276 636 P C -0.316 176.971 177.300 -0.021 0.000 1.243 636 P CA -0.376 62.727 63.100 0.006 0.000 0.768 636 P CB 0.253 31.959 31.700 0.011 0.000 0.856 637 I N 2.973 123.515 120.570 -0.048 0.000 2.581 637 I HA -0.016 4.154 4.170 0.000 0.000 0.285 637 I C 1.403 177.497 176.117 -0.039 0.000 1.129 637 I CA 0.521 61.730 61.300 -0.151 0.000 1.397 637 I CB -0.180 37.566 38.000 -0.424 0.000 1.399 637 I HN 0.386 nan 8.210 nan 0.000 0.537 638 T N 5.134 119.665 114.554 -0.039 0.000 2.932 638 T HA 0.142 4.492 4.350 0.000 0.000 0.312 638 T C -1.652 173.105 174.700 0.095 0.000 1.071 638 T CA -1.348 60.767 62.100 0.025 0.000 1.128 638 T CB 0.794 69.668 68.868 0.011 0.000 0.984 638 T HN 0.375 nan 8.240 nan 0.000 0.549 639 P HA 0.021 nan 4.420 nan 0.000 0.234 639 P C 0.329 177.846 177.300 0.363 0.000 1.162 639 P CA 0.683 64.002 63.100 0.366 0.000 0.759 639 P CB -0.059 31.731 31.700 0.149 0.000 0.813 640 E N -2.700 117.607 120.200 0.178 0.000 2.399 640 E HA 0.033 4.383 4.350 0.000 0.000 0.205 640 E C 1.367 178.006 176.600 0.065 0.000 0.906 640 E CA 0.536 57.012 56.400 0.127 0.000 0.998 640 E CB -1.143 28.603 29.700 0.077 0.000 1.002 640 E HN 0.046 nan 8.360 nan 0.000 0.501 641 T N -0.044 114.513 114.554 0.005 0.000 3.088 641 T HA 0.190 4.540 4.350 0.000 0.000 0.259 641 T C 1.722 176.404 174.700 -0.031 0.000 1.122 641 T CA 0.862 62.946 62.100 -0.027 0.000 1.095 641 T CB 0.129 68.945 68.868 -0.086 0.000 0.930 641 T HN 0.259 nan 8.240 nan 0.000 0.508 642 A N 1.258 123.946 122.820 -0.220 0.000 1.993 642 A HA 0.282 4.603 4.320 0.000 0.000 0.207 642 A C 2.099 179.497 177.584 -0.310 0.000 1.224 642 A CA 0.428 52.237 52.037 -0.380 0.000 0.749 642 A CB -0.260 18.114 19.000 -1.044 0.000 0.884 642 A HN 0.353 nan 8.150 nan 0.000 0.467 643 E N 0.545 120.675 120.200 -0.116 0.000 2.097 643 E HA -0.233 4.117 4.350 0.000 0.000 0.196 643 E C 1.904 178.553 176.600 0.081 0.000 1.000 643 E CA 1.667 58.166 56.400 0.166 0.000 0.804 643 E CB -0.141 29.733 29.700 0.290 0.000 0.740 643 E HN 0.544 nan 8.360 nan 0.000 0.454 644 K N 0.324 120.757 120.400 0.054 0.000 2.023 644 K HA -0.285 4.035 4.320 0.000 0.000 0.227 644 K C 2.059 178.673 176.600 0.023 0.000 1.054 644 K CA 2.022 58.334 56.287 0.041 0.000 0.977 644 K CB -0.557 31.971 32.500 0.047 0.000 0.733 644 K HN 0.206 nan 8.250 nan 0.000 0.451 645 L N 0.450 121.678 121.223 0.009 0.000 2.034 645 L HA -0.289 4.051 4.340 0.000 0.000 0.217 645 L C 2.528 179.383 176.870 -0.025 0.000 1.077 645 L CA 2.118 56.929 54.840 -0.050 0.000 0.769 645 L CB -1.190 40.830 42.059 -0.065 0.000 0.890 645 L HN 0.523 nan 8.230 nan 0.000 0.435 646 A N 0.032 122.868 122.820 0.027 0.000 1.849 646 A HA -0.300 4.020 4.320 0.000 0.000 0.216 646 A C 2.111 179.729 177.584 0.057 0.000 1.225 646 A CA 2.250 54.330 52.037 0.071 0.000 0.653 646 A CB -0.751 18.321 19.000 0.119 0.000 0.844 646 A HN 0.427 nan 8.150 nan 0.000 0.453 647 R N 0.094 120.628 120.500 0.056 0.000 2.189 647 R HA -0.272 4.068 4.340 0.000 0.000 0.252 647 R C 1.793 178.111 176.300 0.029 0.000 1.134 647 R CA 2.266 58.393 56.100 0.044 0.000 0.954 647 R CB -1.559 28.764 30.300 0.038 0.000 0.890 647 R HN 0.860 nan 8.270 nan 0.000 0.443 648 D N 0.026 120.430 120.400 0.007 0.000 2.277 648 D HA -0.047 4.593 4.640 0.000 0.000 0.208 648 D C 1.829 178.116 176.300 -0.021 0.000 0.962 648 D CA 0.531 54.523 54.000 -0.014 0.000 0.865 648 D CB 0.090 40.867 40.800 -0.037 0.000 0.939 648 D HN 0.224 nan 8.370 nan 0.000 0.510 649 L N -0.963 120.251 121.223 -0.014 0.000 2.477 649 L HA 0.220 4.560 4.340 0.000 0.000 0.220 649 L C 0.471 177.376 176.870 0.059 0.000 1.106 649 L CA 0.070 54.895 54.840 -0.024 0.000 0.851 649 L CB 0.114 42.127 42.059 -0.077 0.000 0.994 649 L HN -0.077 nan 8.230 nan 0.000 0.462 650 K N -1.242 119.219 120.400 0.102 0.000 3.434 650 K HA -0.118 4.203 4.320 0.000 0.000 0.303 650 K C 0.255 177.016 176.600 0.268 0.000 1.351 650 K CA 0.770 57.159 56.287 0.171 0.000 0.900 650 K CB -2.185 30.442 32.500 0.212 0.000 1.385 650 K HN 0.314 nan 8.250 nan 0.000 0.477 651 A N 0.537 123.492 122.820 0.224 0.000 2.520 651 A HA 0.278 4.598 4.320 0.000 0.000 0.235 651 A C 1.876 179.560 177.584 0.166 0.000 1.065 651 A CA 0.252 52.438 52.037 0.249 0.000 0.764 651 A CB 0.210 19.325 19.000 0.192 0.000 1.002 651 A HN 0.563 nan 8.150 nan 0.000 0.502 652 V N -0.203 119.790 119.914 0.133 0.000 2.261 652 V HA 0.039 4.159 4.120 0.000 0.000 0.246 652 V C 0.912 177.055 176.094 0.082 0.000 1.047 652 V CA 1.974 64.314 62.300 0.067 0.000 1.015 652 V CB -0.901 30.935 31.823 0.021 0.000 0.642 652 V HN 0.856 nan 8.190 nan 0.000 0.446 653 K N -1.756 118.708 120.400 0.106 0.000 2.579 653 K HA 0.329 4.649 4.320 0.000 0.000 0.284 653 K C -2.131 174.591 176.600 0.202 0.000 0.990 653 K CA -0.794 55.564 56.287 0.119 0.000 0.880 653 K CB 2.490 35.027 32.500 0.061 0.000 1.488 653 K HN 0.171 nan 8.250 nan 0.000 0.425 654 Y N 2.330 122.667 120.300 0.062 0.000 2.328 654 Y HA 0.470 5.020 4.550 0.000 0.000 0.337 654 Y C -1.087 174.838 175.900 0.042 0.000 1.008 654 Y CA -0.847 57.304 58.100 0.085 0.000 1.129 654 Y CB 0.874 39.403 38.460 0.115 0.000 1.185 654 Y HN 0.235 nan 8.280 nan 0.000 0.476 655 V N 4.330 124.206 119.914 -0.063 0.000 2.709 655 V HA 0.641 4.761 4.120 0.000 0.000 0.308 655 V C -0.941 174.964 176.094 -0.315 0.000 1.062 655 V CA -0.765 61.374 62.300 -0.269 0.000 0.901 655 V CB 1.988 33.718 31.823 -0.155 0.000 1.003 655 V HN 0.750 nan 8.190 nan 0.000 0.425 656 E N 3.223 123.188 120.200 -0.392 0.000 2.179 656 E HA 0.684 5.034 4.350 0.000 0.000 0.275 656 E C -0.659 175.840 176.600 -0.168 0.000 0.945 656 E CA -0.142 56.089 56.400 -0.281 0.000 0.792 656 E CB 1.949 31.452 29.700 -0.327 0.000 1.125 656 E HN 1.192 nan 8.360 nan 0.000 0.397 657 C N -0.031 119.196 119.300 -0.121 0.000 3.241 657 C HA 0.778 5.238 4.460 0.000 0.000 0.312 657 C C -0.244 174.720 174.990 -0.043 0.000 1.350 657 C CA -0.885 58.094 59.018 -0.064 0.000 1.415 657 C CB 1.581 29.303 27.740 -0.030 0.000 1.770 657 C HN 0.572 nan 8.230 nan 0.000 0.466 658 S N -0.532 115.162 115.700 -0.010 0.000 2.513 658 S HA 0.738 5.208 4.470 0.000 0.000 0.299 658 S C 0.589 175.218 174.600 0.049 0.000 1.087 658 S CA 0.278 58.478 58.200 -0.000 0.000 1.012 658 S CB 1.685 64.870 63.200 -0.026 0.000 1.044 658 S HN 1.659 nan 8.310 nan 0.000 0.485 659 A N 3.693 126.567 122.820 0.090 0.000 1.956 659 A HA 0.210 4.530 4.320 0.000 0.000 0.212 659 A C 1.726 179.377 177.584 0.112 0.000 1.188 659 A CA 0.394 52.568 52.037 0.229 0.000 0.675 659 A CB -0.683 18.588 19.000 0.452 0.000 0.845 659 A HN 0.690 nan 8.150 nan 0.000 0.455 660 L N -0.129 120.970 121.223 -0.208 0.000 1.976 660 L HA -0.127 4.213 4.340 0.000 0.000 0.209 660 L C 2.545 179.284 176.870 -0.219 0.000 1.071 660 L CA 2.651 57.204 54.840 -0.477 0.000 0.746 660 L CB -0.540 41.279 42.059 -0.401 0.000 0.890 660 L HN 0.359 nan 8.230 nan 0.000 0.432 661 T N -1.719 112.763 114.554 -0.119 0.000 3.014 661 T HA -0.048 4.302 4.350 0.000 0.000 0.263 661 T C 0.830 175.514 174.700 -0.027 0.000 1.078 661 T CA 0.677 62.735 62.100 -0.069 0.000 1.135 661 T CB 0.060 68.895 68.868 -0.055 0.000 0.895 661 T HN 0.441 nan 8.240 nan 0.000 0.480 662 Q N -0.323 119.476 119.800 -0.002 0.000 2.374 662 Q HA -0.202 4.138 4.340 0.000 0.000 0.218 662 Q C 0.485 176.498 176.000 0.022 0.000 0.691 662 Q CA 0.563 56.386 55.803 0.033 0.000 1.340 662 Q CB -1.283 27.479 28.738 0.040 0.000 1.498 662 Q HN 0.606 nan 8.270 nan 0.000 0.739 663 R N 0.268 120.767 120.500 -0.001 0.000 2.288 663 R HA 0.336 4.676 4.340 0.000 0.000 0.330 663 R C 1.074 177.364 176.300 -0.016 0.000 1.069 663 R CA 1.298 57.392 56.100 -0.010 0.000 0.941 663 R CB 0.311 30.598 30.300 -0.022 0.000 0.998 663 R HN 0.325 nan 8.270 nan 0.000 0.452 664 G N 3.200 111.993 108.800 -0.012 0.000 2.307 664 G HA2 -0.302 3.658 3.960 0.000 0.000 0.210 664 G HA3 -0.302 3.658 3.960 0.000 0.000 0.210 664 G C 0.445 175.343 174.900 -0.004 0.000 1.005 664 G CA 0.130 45.211 45.100 -0.031 0.000 0.634 664 G HN 0.556 nan 8.290 nan 0.000 0.496 665 L N 1.193 122.440 121.223 0.040 0.000 2.046 665 L HA 0.334 4.674 4.340 0.000 0.000 0.208 665 L C 2.507 179.460 176.870 0.138 0.000 1.077 665 L CA 3.150 58.056 54.840 0.111 0.000 0.747 665 L CB -0.490 41.651 42.059 0.136 0.000 0.896 665 L HN 0.331 nan 8.230 nan 0.000 0.432 666 K N -0.504 119.962 120.400 0.110 0.000 2.097 666 K HA -0.181 4.139 4.320 0.000 0.000 0.205 666 K C 1.938 178.605 176.600 0.112 0.000 1.050 666 K CA 1.344 57.717 56.287 0.143 0.000 0.938 666 K CB -0.229 32.344 32.500 0.121 0.000 0.718 666 K HN 0.527 nan 8.250 nan 0.000 0.442 667 N N 0.365 119.099 118.700 0.055 0.000 2.166 667 N HA -0.158 4.582 4.740 0.000 0.000 0.186 667 N C 1.495 176.991 175.510 -0.023 0.000 1.019 667 N CA 1.191 54.251 53.050 0.016 0.000 0.856 667 N CB -0.256 38.222 38.487 -0.015 0.000 0.993 667 N HN -0.098 nan 8.380 nan 0.000 0.426 668 V N -0.180 119.697 119.914 -0.061 0.000 2.252 668 V HA -0.252 3.869 4.120 0.000 0.000 0.249 668 V C 1.796 177.696 176.094 -0.323 0.000 1.056 668 V CA 1.964 64.118 62.300 -0.243 0.000 1.022 668 V CB -0.713 30.862 31.823 -0.413 0.000 0.641 668 V HN 0.311 nan 8.190 nan 0.000 0.445 669 F N -0.221 119.578 119.950 -0.253 0.000 2.234 669 F HA -0.068 4.459 4.527 0.000 0.000 0.296 669 F C 2.201 177.918 175.800 -0.137 0.000 1.089 669 F CA 1.457 59.281 58.000 -0.294 0.000 1.343 669 F CB -0.571 37.959 39.000 -0.784 0.000 1.040 669 F HN 0.177 nan 8.300 nan 0.000 0.498 670 D N 0.256 120.696 120.400 0.067 0.000 2.103 670 D HA -0.174 4.466 4.640 0.000 0.000 0.190 670 D C 2.095 178.376 176.300 -0.032 0.000 0.997 670 D CA 1.282 55.302 54.000 0.034 0.000 0.833 670 D CB -0.262 40.568 40.800 0.051 0.000 0.961 670 D HN 0.058 nan 8.370 nan 0.000 0.447 671 E N -0.480 119.687 120.200 -0.055 0.000 2.478 671 E HA 0.017 4.367 4.350 0.000 0.000 0.198 671 E C 1.386 177.928 176.600 -0.097 0.000 1.046 671 E CA 0.240 56.595 56.400 -0.075 0.000 0.870 671 E CB 0.121 29.773 29.700 -0.080 0.000 0.818 671 E HN 0.242 nan 8.360 nan 0.000 0.527 672 A N -0.312 122.435 122.820 -0.122 0.000 2.197 672 A HA 0.154 4.474 4.320 0.000 0.000 0.210 672 A C 1.999 179.520 177.584 -0.105 0.000 1.180 672 A CA -0.122 51.845 52.037 -0.117 0.000 0.846 672 A CB 0.062 18.966 19.000 -0.161 0.000 0.884 672 A HN 0.131 nan 8.150 nan 0.000 0.487 673 I N -0.776 119.722 120.570 -0.120 0.000 2.480 673 I HA -0.088 4.082 4.170 0.000 0.000 0.251 673 I C 2.174 178.178 176.117 -0.189 0.000 1.124 673 I CA 0.630 61.800 61.300 -0.217 0.000 1.444 673 I CB -0.046 37.736 38.000 -0.363 0.000 1.098 673 I HN 0.347 nan 8.210 nan 0.000 0.428 674 L N 1.248 122.400 121.223 -0.117 0.000 2.313 674 L HA 0.102 4.442 4.340 0.000 0.000 0.214 674 L C 2.273 179.108 176.870 -0.059 0.000 1.119 674 L CA 1.534 56.331 54.840 -0.071 0.000 0.809 674 L CB -0.653 41.383 42.059 -0.038 0.000 0.933 674 L HN 0.122 nan 8.230 nan 0.000 0.449 675 A N -0.989 121.791 122.820 -0.066 0.000 2.123 675 A HA 0.345 4.665 4.320 0.000 0.000 0.214 675 A C 2.200 179.742 177.584 -0.070 0.000 1.152 675 A CA 0.822 52.825 52.037 -0.057 0.000 0.728 675 A CB -0.546 18.424 19.000 -0.049 0.000 0.814 675 A HN 0.447 nan 8.150 nan 0.000 0.464 676 A N -0.711 122.058 122.820 -0.086 0.000 2.238 676 A HA 0.507 4.827 4.320 0.000 0.000 0.210 676 A C 0.790 178.333 177.584 -0.069 0.000 1.179 676 A CA 0.105 52.091 52.037 -0.085 0.000 0.827 676 A CB -0.337 18.606 19.000 -0.095 0.000 0.856 676 A HN 0.476 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 4.340 4.340 0.000 0.000 0.249 677 L CA 0.000 54.823 54.840 -0.028 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