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 2i74_1_A DATA FIRST_RESID 472 DATA SEQUENCE ERKEILFIPS ENEKISKQFH LRYDIVRDRY IRVSDNNTNI SGWENGVWKM DATA SEQUENCE ESIFRKVEKD WNMVYLARKE GSSFAYISWK FECGSAGLKV DTVSIRTSSQ DATA SEQUENCE SFESGSVRWK LRSETAQVNL LGDKNLRSYN DFSGATEVTL EAELSRGDGD DATA SEQUENCE VAWQHTQLFR QSLNDSGENG LEIIITFNDL 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 472 E HA 0.000 nan 4.350 nan 0.000 0.291 472 E C 0.000 176.552 176.600 -0.081 0.000 1.382 472 E CA 0.000 56.360 56.400 -0.067 0.000 0.976 472 E CB 0.000 nan 29.700 nan 0.000 0.812 473 R N -0.368 120.077 120.500 -0.092 0.000 4.832 473 R HA 0.653 4.995 4.340 0.004 0.000 0.291 473 R C -0.136 176.083 176.300 -0.136 0.000 0.767 473 R CA 0.434 56.468 56.100 -0.111 0.000 1.276 473 R CB -1.853 nan 30.300 nan 0.000 1.426 473 R HN 1.973 nan 8.270 nan 0.000 0.586 474 K N 1.977 122.304 120.400 -0.123 0.000 2.378 474 K HA 0.483 4.806 4.320 0.004 0.000 0.288 474 K C 0.030 176.538 176.600 -0.153 0.000 1.057 474 K CA 0.598 56.811 56.287 -0.123 0.000 0.971 474 K CB 0.251 nan 32.500 nan 0.000 0.975 474 K HN 0.777 nan 8.250 nan 0.000 0.475 475 E N 2.337 122.426 120.200 -0.184 0.000 2.115 475 E HA 0.244 4.596 4.350 0.004 0.000 0.282 475 E C -0.328 176.259 176.600 -0.023 0.000 0.987 475 E CA -0.786 55.474 56.400 -0.233 0.000 0.797 475 E CB 0.940 30.282 29.700 -0.597 0.000 1.086 475 E HN 0.511 nan 8.360 nan 0.000 0.397 476 I N 3.862 124.437 120.570 0.008 0.000 2.416 476 I HA 0.149 4.321 4.170 0.004 0.000 0.288 476 I C -0.211 175.926 176.117 0.034 0.000 1.051 476 I CA -0.570 60.690 61.300 -0.066 0.000 1.375 476 I CB 0.298 38.164 38.000 -0.222 0.000 1.407 476 I HN 0.431 nan 8.210 nan 0.000 0.516 477 L N 8.032 129.199 121.223 -0.093 0.000 2.325 477 L HA 0.522 4.864 4.340 0.004 0.000 0.281 477 L C -0.950 175.746 176.870 -0.290 0.000 1.004 477 L CA -0.173 54.568 54.840 -0.166 0.000 0.823 477 L CB 1.023 43.021 42.059 -0.103 0.000 1.236 477 L HN 0.200 nan 8.230 nan 0.000 0.415 478 F N 6.020 125.865 119.950 -0.174 0.000 2.438 478 F HA 0.462 4.991 4.527 0.003 0.000 0.356 478 F C 0.395 176.115 175.800 -0.133 0.000 1.099 478 F CA 0.097 58.045 58.000 -0.087 0.000 1.185 478 F CB 0.536 39.540 39.000 0.006 0.000 1.115 478 F HN 0.263 nan 8.300 nan 0.000 0.526 479 I N 4.497 125.103 120.570 0.059 0.000 2.569 479 I HA 0.346 4.518 4.170 0.004 0.000 0.296 479 I C -2.355 173.772 176.117 0.016 0.000 1.028 479 I CA -2.518 58.773 61.300 -0.015 0.000 1.082 479 I CB 2.107 40.085 38.000 -0.037 0.000 1.264 479 I HN 0.293 nan 8.210 nan 0.000 0.429 480 P HA 0.002 nan 4.420 nan 0.000 0.261 480 P C -0.249 177.071 177.300 0.033 0.000 1.183 480 P CA 0.036 63.120 63.100 -0.027 0.000 0.761 480 P CB 0.354 31.904 31.700 -0.250 0.000 0.785 481 S N 2.482 118.250 115.700 0.113 0.000 2.617 481 S HA 0.100 4.572 4.470 0.004 0.000 0.259 481 S C 1.272 175.907 174.600 0.058 0.000 1.301 481 S CA -0.403 57.852 58.200 0.092 0.000 0.984 481 S CB 0.548 63.827 63.200 0.130 0.000 0.954 481 S HN 0.362 nan 8.310 nan 0.000 0.572 482 E N 1.359 121.587 120.200 0.047 0.000 2.070 482 E HA -0.168 4.184 4.350 0.004 0.000 0.197 482 E C 1.789 178.416 176.600 0.045 0.000 1.004 482 E CA 1.385 57.806 56.400 0.035 0.000 0.805 482 E CB -0.725 28.993 29.700 0.029 0.000 0.744 482 E HN 0.652 nan 8.360 nan 0.000 0.451 483 N N 0.984 119.720 118.700 0.061 0.000 2.166 483 N HA -0.138 4.604 4.740 0.004 0.000 0.186 483 N C 1.685 177.248 175.510 0.087 0.000 1.019 483 N CA 0.967 54.057 53.050 0.067 0.000 0.856 483 N CB -0.209 38.319 38.487 0.069 0.000 0.993 483 N HN 0.353 nan 8.380 nan 0.000 0.426 484 E N 0.483 120.752 120.200 0.114 0.000 2.152 484 E HA -0.038 4.314 4.350 0.004 0.000 0.192 484 E C 1.692 178.354 176.600 0.104 0.000 0.983 484 E CA 0.710 57.206 56.400 0.160 0.000 0.818 484 E CB 0.085 29.930 29.700 0.241 0.000 0.758 484 E HN 0.342 nan 8.360 nan 0.000 0.467 485 K N 0.458 120.881 120.400 0.037 0.000 2.097 485 K HA -0.102 4.220 4.320 0.004 0.000 0.205 485 K C 2.048 178.666 176.600 0.032 0.000 1.050 485 K CA 0.928 57.212 56.287 -0.005 0.000 0.938 485 K CB -0.027 32.459 32.500 -0.023 0.000 0.718 485 K HN 0.107 nan 8.250 nan 0.000 0.442 486 I N 0.887 121.484 120.570 0.045 0.000 2.133 486 I HA -0.280 3.892 4.170 0.004 0.000 0.238 486 I C 2.494 178.650 176.117 0.064 0.000 1.074 486 I CA 1.522 62.850 61.300 0.047 0.000 1.342 486 I CB -0.288 37.737 38.000 0.042 0.000 1.053 486 I HN 0.173 nan 8.210 nan 0.000 0.404 487 S N -0.238 115.511 115.700 0.082 0.000 2.489 487 S HA -0.078 4.394 4.470 0.004 0.000 0.228 487 S C 1.024 175.698 174.600 0.123 0.000 0.995 487 S CA 0.196 58.450 58.200 0.090 0.000 0.934 487 S CB 0.024 63.277 63.200 0.089 0.000 0.771 487 S HN 0.304 nan 8.310 nan 0.000 0.522 488 K N 0.179 120.684 120.400 0.175 0.000 3.230 488 K HA -0.159 4.163 4.320 0.004 0.000 0.285 488 K C -0.447 176.359 176.600 0.344 0.000 1.196 488 K CA 1.476 57.928 56.287 0.274 0.000 0.838 488 K CB -2.464 30.141 32.500 0.176 0.000 1.262 488 K HN 0.929 nan 8.250 nan 0.000 0.492 489 Q N -1.135 118.873 119.800 0.346 0.000 2.435 489 Q HA 0.754 5.097 4.340 0.004 0.000 0.282 489 Q C -0.947 175.293 176.000 0.399 0.000 1.020 489 Q CA -1.054 54.905 55.803 0.260 0.000 0.820 489 Q CB 1.362 30.138 28.738 0.063 0.000 1.436 489 Q HN 0.073 nan 8.270 nan 0.000 0.395 490 F N 0.913 120.957 119.950 0.158 0.000 2.540 490 F HA 0.667 5.196 4.527 0.004 0.000 0.317 490 F C -1.501 174.325 175.800 0.044 0.000 1.104 490 F CA -0.540 57.555 58.000 0.159 0.000 0.913 490 F CB 1.917 41.069 39.000 0.252 0.000 1.170 490 F HN 0.817 nan 8.300 nan 0.000 0.450 491 H N 6.681 125.267 119.070 -0.807 0.000 3.181 491 H HA 0.539 5.097 4.556 0.004 0.000 0.331 491 H C -2.193 172.673 175.328 -0.770 0.000 0.988 491 H CA -0.940 54.734 56.048 -0.623 0.000 1.449 491 H CB 1.594 31.178 29.762 -0.296 0.000 1.749 491 H HN 0.752 nan 8.280 nan 0.000 0.501 492 L N 5.096 126.018 121.223 -0.501 0.000 2.362 492 L HA 0.554 4.896 4.340 0.004 0.000 0.275 492 L C -1.027 175.760 176.870 -0.139 0.000 0.998 492 L CA -0.374 54.231 54.840 -0.391 0.000 0.820 492 L CB 1.593 43.410 42.059 -0.403 0.000 1.270 492 L HN 0.627 nan 8.230 nan 0.000 0.415 493 R N 3.344 123.789 120.500 -0.091 0.000 2.599 493 R HA 0.463 4.805 4.340 0.004 0.000 0.295 493 R C -1.843 174.481 176.300 0.041 0.000 0.963 493 R CA -0.711 55.351 56.100 -0.064 0.000 0.883 493 R CB 2.085 32.295 30.300 -0.150 0.000 1.171 493 R HN 0.592 nan 8.270 nan 0.000 0.450 494 Y N 1.675 121.860 120.300 -0.191 0.000 2.393 494 Y HA 0.322 4.874 4.550 0.004 0.000 0.341 494 Y C -1.140 174.547 175.900 -0.355 0.000 0.988 494 Y CA -1.046 56.827 58.100 -0.378 0.000 1.078 494 Y CB 1.609 39.693 38.460 -0.627 0.000 1.203 494 Y HN 0.495 nan 8.280 nan 0.000 0.453 495 D N 5.595 125.266 120.400 -1.215 0.000 2.481 495 D HA 0.115 4.757 4.640 0.004 0.000 0.246 495 D C 0.173 175.793 176.300 -1.134 0.000 1.109 495 D CA -0.345 53.142 54.000 -0.856 0.000 0.845 495 D CB 1.371 41.903 40.800 -0.446 0.000 1.160 495 D HN 0.697 nan 8.370 nan 0.000 0.534 496 I N 4.057 124.197 120.570 -0.716 0.000 2.439 496 I HA -0.133 4.040 4.170 0.004 0.000 0.251 496 I C 1.512 177.554 176.117 -0.125 0.000 1.139 496 I CA 1.032 62.162 61.300 -0.284 0.000 1.438 496 I CB 0.332 38.382 38.000 0.084 0.000 1.085 496 I HN 0.379 nan 8.210 nan 0.000 0.427 497 V N 0.562 120.395 119.914 -0.134 0.000 2.283 497 V HA -0.174 3.948 4.120 0.004 0.000 0.243 497 V C 2.503 178.565 176.094 -0.053 0.000 1.039 497 V CA 1.872 64.138 62.300 -0.056 0.000 1.016 497 V CB -0.766 31.031 31.823 -0.043 0.000 0.650 497 V HN 0.317 nan 8.190 nan 0.000 0.449 498 R N -0.255 120.185 120.500 -0.100 0.000 2.236 498 R HA -0.012 4.330 4.340 0.004 0.000 0.208 498 R C 0.616 176.893 176.300 -0.040 0.000 1.036 498 R CA 0.664 56.726 56.100 -0.064 0.000 1.001 498 R CB -0.159 30.094 30.300 -0.078 0.000 0.896 498 R HN 0.520 nan 8.270 nan 0.000 0.464 499 D N 0.667 121.011 120.400 -0.093 0.000 2.746 499 D HA -0.170 4.472 4.640 0.004 0.000 0.241 499 D C -1.070 175.298 176.300 0.114 0.000 1.140 499 D CA 0.971 55.009 54.000 0.064 0.000 0.707 499 D CB -0.564 40.370 40.800 0.222 0.000 1.034 499 D HN 0.535 nan 8.370 nan 0.000 0.423 500 R N -0.569 119.885 120.500 -0.076 0.000 2.680 500 R HA 0.629 4.971 4.340 0.004 0.000 0.269 500 R C -1.132 175.153 176.300 -0.025 0.000 1.026 500 R CA -1.062 55.075 56.100 0.061 0.000 0.889 500 R CB 0.697 31.028 30.300 0.053 0.000 1.241 500 R HN -0.034 nan 8.270 nan 0.000 0.463 501 Y N 1.102 121.558 120.300 0.259 0.000 2.352 501 Y HA 0.528 5.080 4.550 0.003 0.000 0.326 501 Y C 0.288 176.239 175.900 0.086 0.000 1.166 501 Y CA -0.825 57.402 58.100 0.212 0.000 1.182 501 Y CB 1.680 40.319 38.460 0.297 0.000 1.216 501 Y HN 0.323 nan 8.280 nan 0.000 0.474 502 I N 3.113 123.779 120.570 0.161 0.000 2.389 502 I HA 0.348 4.521 4.170 0.004 0.000 0.288 502 I C -0.165 175.948 176.117 -0.007 0.000 0.999 502 I CA -0.747 60.583 61.300 0.050 0.000 1.129 502 I CB 1.503 39.475 38.000 -0.046 0.000 1.288 502 I HN 0.472 nan 8.210 nan 0.000 0.444 503 R N 5.757 126.264 120.500 0.011 0.000 2.593 503 R HA 0.264 4.606 4.340 0.004 0.000 0.282 503 R C 0.627 176.861 176.300 -0.111 0.000 1.300 503 R CA -0.195 55.868 56.100 -0.062 0.000 1.221 503 R CB 0.522 30.866 30.300 0.073 0.000 1.157 503 R HN 0.643 nan 8.270 nan 0.000 0.555 504 V N 1.880 121.654 119.914 -0.234 0.000 2.324 504 V HA -0.305 3.818 4.120 0.004 0.000 0.250 504 V C 1.996 178.015 176.094 -0.125 0.000 1.060 504 V CA 2.423 64.571 62.300 -0.253 0.000 1.042 504 V CB -0.357 31.110 31.823 -0.594 0.000 0.650 504 V HN 0.825 nan 8.190 nan 0.000 0.450 505 S N -1.073 114.566 115.700 -0.101 0.000 2.561 505 S HA -0.033 4.440 4.470 0.004 0.000 0.225 505 S C 0.788 175.415 174.600 0.045 0.000 0.977 505 S CA 0.775 58.976 58.200 0.002 0.000 0.926 505 S CB -0.148 63.072 63.200 0.035 0.000 0.769 505 S HN 0.608 nan 8.310 nan 0.000 0.533 506 D N 1.566 121.987 120.400 0.034 0.000 2.607 506 D HA 0.343 4.986 4.640 0.004 0.000 0.318 506 D C -0.589 175.737 176.300 0.044 0.000 1.212 506 D CA -0.494 53.546 54.000 0.067 0.000 0.861 506 D CB -1.195 39.674 40.800 0.116 0.000 1.064 506 D HN 0.275 nan 8.370 nan 0.000 0.500 507 N N 1.880 120.596 118.700 0.025 0.000 2.747 507 N HA -0.244 4.499 4.740 0.004 0.000 0.249 507 N C -0.579 174.937 175.510 0.010 0.000 1.107 507 N CA 0.415 53.476 53.050 0.018 0.000 0.707 507 N CB -0.712 37.792 38.487 0.028 0.000 1.054 507 N HN 0.336 nan 8.380 nan 0.000 0.555 508 N N -1.929 116.766 118.700 -0.007 0.000 2.708 508 N HA -0.158 4.584 4.740 0.004 0.000 0.249 508 N C -0.818 174.703 175.510 0.018 0.000 1.097 508 N CA 1.679 54.720 53.050 -0.015 0.000 0.710 508 N CB -1.624 36.848 38.487 -0.024 0.000 1.032 508 N HN 0.407 nan 8.380 nan 0.000 0.551 509 T N 1.167 115.746 114.554 0.042 0.000 2.866 509 T HA -0.015 4.338 4.350 0.004 0.000 0.293 509 T C 0.911 175.668 174.700 0.094 0.000 1.005 509 T CA 0.007 62.149 62.100 0.070 0.000 1.162 509 T CB 0.343 69.266 68.868 0.093 0.000 0.968 509 T HN 0.433 nan 8.240 nan 0.000 0.530 510 N N 3.104 121.860 118.700 0.094 0.000 2.498 510 N HA 0.419 5.162 4.740 0.004 0.000 0.287 510 N C -0.943 174.666 175.510 0.165 0.000 1.097 510 N CA -0.590 52.533 53.050 0.122 0.000 0.973 510 N CB 0.571 39.109 38.487 0.086 0.000 1.153 510 N HN 0.512 nan 8.380 nan 0.000 0.472 511 I N 2.014 122.734 120.570 0.250 0.000 2.439 511 I HA 0.189 4.362 4.170 0.004 0.000 0.283 511 I C -0.423 175.898 176.117 0.340 0.000 1.023 511 I CA -0.688 60.785 61.300 0.289 0.000 1.100 511 I CB 1.706 39.915 38.000 0.348 0.000 1.238 511 I HN 0.494 nan 8.210 nan 0.000 0.445 512 S N 4.429 120.261 115.700 0.221 0.000 2.505 512 S HA 0.599 5.071 4.470 0.004 0.000 0.276 512 S C 0.401 175.128 174.600 0.211 0.000 1.274 512 S CA -0.042 58.272 58.200 0.190 0.000 1.053 512 S CB 0.931 64.202 63.200 0.119 0.000 0.919 512 S HN 1.020 nan 8.310 nan 0.000 0.490 513 G N 4.078 113.029 108.800 0.252 0.000 3.322 513 G HA2 -0.138 3.824 3.960 0.004 0.000 0.686 513 G HA3 -0.138 3.824 3.960 0.004 0.000 0.686 513 G C 0.468 175.522 174.900 0.258 0.000 1.015 513 G CA -0.300 44.922 45.100 0.204 0.000 0.826 513 G HN 0.861 nan 8.290 nan 0.000 0.538 514 W N 2.644 124.089 121.300 0.241 0.000 2.321 514 W HA -0.203 4.459 4.660 0.003 0.000 0.306 514 W C 1.726 178.404 176.519 0.265 0.000 1.217 514 W CA 2.016 59.391 57.345 0.049 0.000 1.257 514 W CB -0.794 28.584 29.460 -0.136 0.000 1.145 514 W HN 0.842 nan 8.180 nan 0.000 0.509 515 E N 1.005 120.673 120.200 -0.887 0.000 2.265 515 E HA -0.234 4.118 4.350 0.004 0.000 0.196 515 E C 1.119 177.576 176.600 -0.239 0.000 0.996 515 E CA 1.187 57.088 56.400 -0.831 0.000 0.832 515 E CB -1.140 27.890 29.700 -1.115 0.000 0.756 515 E HN 0.313 nan 8.360 nan 0.000 0.491 516 N N 0.719 119.395 118.700 -0.040 0.000 2.398 516 N HA 0.033 4.775 4.740 0.004 0.000 0.188 516 N C 1.131 176.661 175.510 0.034 0.000 1.122 516 N CA 0.875 53.936 53.050 0.018 0.000 0.866 516 N CB 0.733 39.255 38.487 0.057 0.000 0.970 516 N HN 0.401 nan 8.380 nan 0.000 0.462 517 G N -0.452 108.416 108.800 0.114 0.000 3.228 517 G HA2 0.176 4.138 3.960 0.004 0.000 0.245 517 G HA3 0.176 4.138 3.960 0.004 0.000 0.245 517 G C 0.181 175.210 174.900 0.214 0.000 1.051 517 G CA -0.036 45.056 45.100 -0.014 0.000 0.809 517 G HN -0.008 nan 8.290 nan 0.000 0.531 518 V N 1.169 121.115 119.914 0.055 0.000 2.546 518 V HA 0.188 4.311 4.120 0.004 0.000 0.284 518 V C 0.941 177.006 176.094 -0.048 0.000 1.050 518 V CA -0.854 61.358 62.300 -0.146 0.000 0.981 518 V CB 1.706 33.417 31.823 -0.187 0.000 0.990 518 V HN 0.468 nan 8.190 nan 0.000 0.474 519 W N 4.987 126.143 121.300 -0.239 0.000 2.487 519 W HA 0.126 4.788 4.660 0.003 0.000 0.320 519 W C 0.300 176.755 176.519 -0.107 0.000 1.149 519 W CA 0.370 57.624 57.345 -0.152 0.000 1.342 519 W CB 0.313 29.702 29.460 -0.119 0.000 1.200 519 W HN 0.387 nan 8.180 nan 0.000 0.464 520 K N 0.557 120.796 120.400 -0.268 0.000 2.375 520 K HA 0.435 4.757 4.320 0.004 0.000 0.249 520 K C -0.392 176.199 176.600 -0.015 0.000 0.942 520 K CA -0.645 55.488 56.287 -0.256 0.000 0.806 520 K CB 2.567 34.896 32.500 -0.285 0.000 1.227 520 K HN 0.140 nan 8.250 nan 0.000 0.430 521 M N -0.581 119.032 119.600 0.022 0.000 2.721 521 M HA 0.603 5.085 4.480 0.004 0.000 0.271 521 M C -1.703 174.679 176.300 0.138 0.000 1.259 521 M CA -0.912 54.461 55.300 0.122 0.000 0.835 521 M CB 2.476 35.116 32.600 0.067 0.000 1.689 521 M HN 0.367 nan 8.290 nan 0.000 0.470 522 E N -0.147 120.164 120.200 0.184 0.000 2.311 522 E HA 0.520 4.872 4.350 0.004 0.000 0.281 522 E C -1.141 175.554 176.600 0.159 0.000 0.905 522 E CA 0.011 56.495 56.400 0.139 0.000 0.778 522 E CB 1.809 31.578 29.700 0.115 0.000 1.240 522 E HN 0.833 nan 8.360 nan 0.000 0.410 523 S N 2.886 118.672 115.700 0.142 0.000 3.682 523 S HA -0.155 4.317 4.470 0.004 0.000 0.354 523 S C -0.022 174.705 174.600 0.212 0.000 1.034 523 S CA 0.723 59.014 58.200 0.152 0.000 1.084 523 S CB -1.310 61.967 63.200 0.127 0.000 0.903 523 S HN 0.490 nan 8.310 nan 0.000 0.470 524 I N 1.529 122.255 120.570 0.260 0.000 2.562 524 I HA 0.767 4.939 4.170 0.004 0.000 0.301 524 I C 0.189 176.557 176.117 0.419 0.000 1.003 524 I CA -0.581 60.873 61.300 0.257 0.000 1.127 524 I CB 1.634 39.723 38.000 0.147 0.000 1.304 524 I HN 0.389 nan 8.210 nan 0.000 0.446 525 F N 3.512 123.463 119.950 0.002 0.000 2.686 525 F HA 0.629 5.158 4.527 0.003 0.000 0.311 525 F C -0.787 174.909 175.800 -0.174 0.000 1.128 525 F CA -1.281 56.748 58.000 0.048 0.000 0.946 525 F CB 1.618 40.687 39.000 0.115 0.000 1.336 525 F HN 0.372 nan 8.300 nan 0.000 0.457 526 R N 2.785 123.118 120.500 -0.278 0.000 2.229 526 R HA 0.439 4.782 4.340 0.004 0.000 0.328 526 R C -1.390 174.648 176.300 -0.437 0.000 1.009 526 R CA -0.696 55.133 56.100 -0.451 0.000 0.864 526 R CB 1.167 31.352 30.300 -0.192 0.000 1.085 526 R HN 0.742 nan 8.270 nan 0.000 0.453 527 K N 3.628 123.607 120.400 -0.701 0.000 2.235 527 K HA 0.264 4.587 4.320 0.004 0.000 0.266 527 K C -1.537 174.796 176.600 -0.444 0.000 0.980 527 K CA -0.587 55.362 56.287 -0.564 0.000 0.849 527 K CB 1.824 33.886 32.500 -0.731 0.000 1.098 527 K HN 0.318 nan 8.250 nan 0.000 0.445 528 V N 5.088 124.911 119.914 -0.152 0.000 2.347 528 V HA 0.271 4.393 4.120 0.004 0.000 0.280 528 V C -0.499 175.606 176.094 0.018 0.000 1.021 528 V CA -0.724 61.536 62.300 -0.066 0.000 0.847 528 V CB 1.201 33.028 31.823 0.007 0.000 0.990 528 V HN 0.788 nan 8.190 nan 0.000 0.444 529 E N 4.917 125.155 120.200 0.065 0.000 2.001 529 E HA 0.246 4.598 4.350 0.004 0.000 0.279 529 E C 0.293 176.984 176.600 0.151 0.000 1.045 529 E CA -0.459 56.049 56.400 0.181 0.000 0.833 529 E CB 0.899 30.810 29.700 0.352 0.000 1.077 529 E HN 0.414 nan 8.360 nan 0.000 0.397 530 K N 2.087 122.545 120.400 0.097 0.000 2.366 530 K HA -0.092 4.230 4.320 0.004 0.000 0.198 530 K C 1.069 177.683 176.600 0.022 0.000 1.044 530 K CA 0.702 57.024 56.287 0.059 0.000 0.973 530 K CB 0.178 32.701 32.500 0.039 0.000 0.767 530 K HN 0.527 nan 8.250 nan 0.000 0.475 531 D N -0.890 119.504 120.400 -0.010 0.000 2.224 531 D HA -0.175 4.467 4.640 0.004 0.000 0.205 531 D C 1.294 177.430 176.300 -0.274 0.000 0.965 531 D CA 0.837 54.726 54.000 -0.186 0.000 0.852 531 D CB -0.507 40.114 40.800 -0.297 0.000 0.947 531 D HN 0.259 nan 8.370 nan 0.000 0.494 532 W N -0.302 121.025 121.300 0.045 0.000 2.998 532 W HA 0.269 4.931 4.660 0.003 0.000 0.336 532 W C 0.087 176.635 176.519 0.049 0.000 1.112 532 W CA -0.490 56.881 57.345 0.045 0.000 1.682 532 W CB -0.042 29.449 29.460 0.051 0.000 1.065 532 W HN -0.184 nan 8.180 nan 0.000 0.570 533 N N 0.933 119.769 118.700 0.225 0.000 2.758 533 N HA -0.165 4.577 4.740 0.004 0.000 0.248 533 N C -0.628 174.982 175.510 0.167 0.000 1.076 533 N CA 0.923 54.066 53.050 0.154 0.000 0.696 533 N CB -1.094 37.464 38.487 0.118 0.000 0.979 533 N HN -0.103 nan 8.380 nan 0.000 0.550 534 M N -0.623 119.100 119.600 0.204 0.000 2.690 534 M HA 0.691 5.174 4.480 0.004 0.000 0.302 534 M C -0.185 176.207 176.300 0.152 0.000 1.234 534 M CA -0.983 54.437 55.300 0.201 0.000 0.853 534 M CB 1.780 34.539 32.600 0.266 0.000 1.748 534 M HN -0.108 nan 8.290 nan 0.000 0.469 535 V N 2.319 122.325 119.914 0.154 0.000 2.971 535 V HA 0.867 4.989 4.120 0.004 0.000 0.309 535 V C -2.163 174.016 176.094 0.142 0.000 1.130 535 V CA -0.258 62.046 62.300 0.007 0.000 0.964 535 V CB 2.713 34.541 31.823 0.008 0.000 1.029 535 V HN 0.934 nan 8.190 nan 0.000 0.427 536 Y N 3.011 123.318 120.300 0.012 0.000 2.677 536 Y HA 0.702 5.254 4.550 0.004 0.000 0.334 536 Y C -1.525 174.306 175.900 -0.115 0.000 1.196 536 Y CA -1.536 56.567 58.100 0.005 0.000 1.059 536 Y CB 1.046 39.504 38.460 -0.002 0.000 1.315 536 Y HN 0.549 nan 8.280 nan 0.000 0.455 537 L N 2.358 123.601 121.223 0.034 0.000 2.350 537 L HA 0.902 5.244 4.340 0.004 0.000 0.275 537 L C 0.211 177.070 176.870 -0.019 0.000 1.099 537 L CA -0.543 54.170 54.840 -0.212 0.000 0.808 537 L CB 1.231 43.123 42.059 -0.278 0.000 1.149 537 L HN 0.962 nan 8.230 nan 0.000 0.442 538 A N 3.073 125.834 122.820 -0.098 0.000 2.533 538 A HA 0.728 5.050 4.320 0.004 0.000 0.293 538 A C -0.959 176.759 177.584 0.224 0.000 1.228 538 A CA -0.887 51.238 52.037 0.145 0.000 0.689 538 A CB 1.339 20.588 19.000 0.416 0.000 1.303 538 A HN 0.686 nan 8.150 nan 0.000 0.444 539 R N 0.917 121.645 120.500 0.380 0.000 2.531 539 R HA 0.328 4.670 4.340 0.004 0.000 0.273 539 R C -0.542 176.085 176.300 0.545 0.000 1.070 539 R CA -0.811 55.519 56.100 0.383 0.000 1.112 539 R CB 0.466 30.938 30.300 0.287 0.000 1.049 539 R HN 0.470 nan 8.270 nan 0.000 0.508 540 K N 2.585 123.182 120.400 0.328 0.000 2.527 540 K HA -0.059 4.263 4.320 0.004 0.000 0.278 540 K C 0.024 176.560 176.600 -0.107 0.000 0.981 540 K CA 0.556 56.836 56.287 -0.011 0.000 1.009 540 K CB 0.334 32.788 32.500 -0.077 0.000 0.895 540 K HN 0.559 nan 8.250 nan 0.000 0.493 541 E N 0.247 120.144 120.200 -0.506 0.000 2.465 541 E HA 0.004 4.356 4.350 0.004 0.000 0.260 541 E C 0.954 177.444 176.600 -0.183 0.000 0.980 541 E CA 0.769 56.803 56.400 -0.610 0.000 0.927 541 E CB 0.125 29.347 29.700 -0.798 0.000 0.934 541 E HN 0.825 nan 8.360 nan 0.000 0.459 542 G N 2.807 111.610 108.800 0.004 0.000 2.195 542 G HA2 -0.285 3.677 3.960 0.004 0.000 0.246 542 G HA3 -0.285 3.677 3.960 0.004 0.000 0.246 542 G C 0.369 175.302 174.900 0.055 0.000 0.984 542 G CA 0.099 45.219 45.100 0.033 0.000 0.633 542 G HN 0.477 nan 8.290 nan 0.000 0.525 543 S N 0.133 115.879 115.700 0.077 0.000 2.548 543 S HA 0.547 5.019 4.470 0.004 0.000 0.277 543 S C 1.323 175.983 174.600 0.100 0.000 1.315 543 S CA 0.530 58.788 58.200 0.096 0.000 1.050 543 S CB 1.661 64.928 63.200 0.112 0.000 0.918 543 S HN 0.503 nan 8.310 nan 0.000 0.497 544 S N 2.144 117.912 115.700 0.113 0.000 2.371 544 S HA 0.166 4.638 4.470 0.004 0.000 0.224 544 S C -0.120 174.407 174.600 -0.121 0.000 1.029 544 S CA 0.978 59.213 58.200 0.058 0.000 0.978 544 S CB -0.069 63.275 63.200 0.240 0.000 0.833 544 S HN 0.567 nan 8.310 nan 0.000 0.466 545 F N -0.287 119.699 119.950 0.059 0.000 2.576 545 F HA 0.756 5.285 4.527 0.003 0.000 0.313 545 F C 0.025 175.871 175.800 0.077 0.000 1.078 545 F CA -0.601 57.435 58.000 0.060 0.000 0.921 545 F CB 2.033 41.059 39.000 0.043 0.000 1.232 545 F HN 0.109 nan 8.300 nan 0.000 0.459 546 A N 1.765 124.739 122.820 0.257 0.000 2.566 546 A HA 0.840 5.162 4.320 0.004 0.000 0.292 546 A C -2.443 175.287 177.584 0.242 0.000 1.112 546 A CA -0.718 51.448 52.037 0.215 0.000 0.707 546 A CB 1.882 20.978 19.000 0.160 0.000 1.302 546 A HN 0.790 nan 8.150 nan 0.000 0.409 547 Y N -0.390 119.939 120.300 0.049 0.000 2.552 547 Y HA 0.725 5.277 4.550 0.004 0.000 0.337 547 Y C -1.517 174.374 175.900 -0.015 0.000 1.094 547 Y CA -0.742 57.365 58.100 0.012 0.000 1.028 547 Y CB 1.583 40.056 38.460 0.021 0.000 1.321 547 Y HN 0.942 nan 8.280 nan 0.000 0.456 548 I N 4.596 124.728 120.570 -0.730 0.000 2.841 548 I HA 0.746 4.919 4.170 0.004 0.000 0.298 548 I C -1.661 173.915 176.117 -0.902 0.000 1.304 548 I CA -0.243 60.670 61.300 -0.644 0.000 1.019 548 I CB 1.989 39.766 38.000 -0.371 0.000 1.282 548 I HN 0.804 nan 8.210 nan 0.000 0.432 549 S N 5.020 120.257 115.700 -0.772 0.000 2.596 549 S HA 0.691 5.163 4.470 0.004 0.000 0.270 549 S C -1.985 172.370 174.600 -0.408 0.000 1.155 549 S CA -0.774 57.202 58.200 -0.374 0.000 0.827 549 S CB 1.720 64.925 63.200 0.009 0.000 1.130 549 S HN 0.681 nan 8.310 nan 0.000 0.467 550 W N 0.414 121.829 121.300 0.192 0.000 3.138 550 W HA 0.636 5.298 4.660 0.003 0.000 0.331 550 W C -0.493 175.838 176.519 -0.314 0.000 1.166 550 W CA -0.672 56.704 57.345 0.051 0.000 1.212 550 W CB 2.545 32.119 29.460 0.191 0.000 1.399 550 W HN 0.861 nan 8.180 nan 0.000 0.514 551 K N 1.850 121.918 120.400 -0.554 0.000 2.498 551 K HA 0.677 4.999 4.320 0.004 0.000 0.254 551 K C -1.930 174.071 176.600 -0.998 0.000 0.933 551 K CA -0.496 55.319 56.287 -0.786 0.000 0.806 551 K CB 1.989 33.904 32.500 -0.974 0.000 1.301 551 K HN 0.286 nan 8.250 nan 0.000 0.432 552 F N 1.869 121.751 119.950 -0.114 0.000 2.585 552 F HA 0.355 4.884 4.527 0.003 0.000 0.319 552 F C -0.301 175.408 175.800 -0.150 0.000 1.165 552 F CA -0.791 57.127 58.000 -0.137 0.000 0.949 552 F CB 1.965 40.843 39.000 -0.204 0.000 1.218 552 F HN 0.276 nan 8.300 nan 0.000 0.453 553 E N 1.940 122.123 120.200 -0.027 0.000 2.234 553 E HA 0.484 4.836 4.350 0.004 0.000 0.266 553 E C -0.434 176.129 176.600 -0.061 0.000 0.877 553 E CA -0.413 55.953 56.400 -0.055 0.000 0.758 553 E CB 2.068 31.698 29.700 -0.116 0.000 1.170 553 E HN 0.882 nan 8.360 nan 0.000 0.415 554 C N 1.332 120.600 119.300 -0.054 0.000 3.931 554 C HA 0.491 4.953 4.460 0.004 0.000 0.378 554 C C 1.881 176.804 174.990 -0.112 0.000 1.554 554 C CA 0.429 59.359 59.018 -0.147 0.000 1.926 554 C CB -0.619 26.971 27.740 -0.250 0.000 2.837 554 C HN 0.667 nan 8.230 nan 0.000 0.701 555 G N 2.496 111.267 108.800 -0.048 0.000 2.450 555 G HA2 -0.141 3.821 3.960 0.004 0.000 0.220 555 G HA3 -0.141 3.821 3.960 0.004 0.000 0.220 555 G C 1.787 176.663 174.900 -0.041 0.000 1.130 555 G CA 1.736 46.819 45.100 -0.030 0.000 0.760 555 G HN 0.831 nan 8.290 nan 0.000 0.557 556 S N 0.390 116.061 115.700 -0.049 0.000 2.474 556 S HA 0.298 4.770 4.470 0.004 0.000 0.235 556 S C 2.092 176.660 174.600 -0.054 0.000 0.997 556 S CA 1.120 59.294 58.200 -0.044 0.000 0.949 556 S CB -0.054 63.121 63.200 -0.042 0.000 0.766 556 S HN 0.560 nan 8.310 nan 0.000 0.517 557 A N 0.477 123.247 122.820 -0.083 0.000 2.379 557 A HA 0.636 4.959 4.320 0.004 0.000 0.236 557 A C 1.489 179.021 177.584 -0.087 0.000 1.272 557 A CA 0.174 52.154 52.037 -0.094 0.000 0.886 557 A CB -0.957 17.956 19.000 -0.146 0.000 0.962 557 A HN 1.459 nan 8.150 nan 0.000 0.504 558 G N -0.814 107.948 108.800 -0.065 0.000 2.160 558 G HA2 -0.197 3.765 3.960 0.004 0.000 0.244 558 G HA3 -0.197 3.765 3.960 0.004 0.000 0.244 558 G C -0.143 174.733 174.900 -0.040 0.000 1.022 558 G CA 0.568 45.644 45.100 -0.041 0.000 0.741 558 G HN 0.513 nan 8.290 nan 0.000 0.508 559 L N -0.815 120.368 121.223 -0.067 0.000 2.333 559 L HA 0.786 5.128 4.340 0.004 0.000 0.263 559 L C 0.257 177.143 176.870 0.027 0.000 1.014 559 L CA -1.253 53.560 54.840 -0.046 0.000 0.820 559 L CB 2.287 44.210 42.059 -0.227 0.000 1.352 559 L HN 0.325 nan 8.230 nan 0.000 0.421 560 K N 0.141 120.619 120.400 0.130 0.000 2.395 560 K HA 0.679 5.001 4.320 0.004 0.000 0.247 560 K C -1.132 175.649 176.600 0.303 0.000 0.973 560 K CA -0.900 55.494 56.287 0.177 0.000 0.828 560 K CB 2.167 34.735 32.500 0.113 0.000 1.272 560 K HN 0.189 nan 8.250 nan 0.000 0.439 561 V N 2.401 122.470 119.914 0.260 0.000 2.655 561 V HA -0.100 4.022 4.120 0.004 0.000 0.300 561 V C 0.799 176.948 176.094 0.092 0.000 1.044 561 V CA 0.397 62.796 62.300 0.165 0.000 1.095 561 V CB 0.887 32.793 31.823 0.139 0.000 0.952 561 V HN 1.006 nan 8.190 nan 0.000 0.485 562 D N 2.162 122.562 120.400 0.001 0.000 2.845 562 D HA 0.055 4.698 4.640 0.004 0.000 0.272 562 D C 0.232 176.530 176.300 -0.002 0.000 1.275 562 D CA 0.646 54.648 54.000 0.002 0.000 1.029 562 D CB 1.047 41.836 40.800 -0.018 0.000 1.131 562 D HN 0.591 nan 8.370 nan 0.000 0.423 563 T N 1.053 115.571 114.554 -0.059 0.000 2.841 563 T HA 0.489 4.842 4.350 0.004 0.000 0.283 563 T C -0.536 174.128 174.700 -0.060 0.000 1.000 563 T CA -0.592 61.490 62.100 -0.030 0.000 0.977 563 T CB 2.636 71.468 68.868 -0.060 0.000 0.979 563 T HN -0.141 nan 8.240 nan 0.000 0.446 564 V N 2.779 122.724 119.914 0.052 0.000 2.459 564 V HA 0.648 4.770 4.120 0.004 0.000 0.295 564 V C -0.126 176.012 176.094 0.073 0.000 1.029 564 V CA -0.661 61.648 62.300 0.014 0.000 0.874 564 V CB 1.799 33.637 31.823 0.026 0.000 0.985 564 V HN 0.968 nan 8.190 nan 0.000 0.438 565 S N 5.495 121.175 115.700 -0.033 0.000 2.521 565 S HA 0.764 5.236 4.470 0.004 0.000 0.295 565 S C -0.860 173.711 174.600 -0.049 0.000 1.098 565 S CA -0.533 57.653 58.200 -0.023 0.000 0.999 565 S CB 1.565 64.697 63.200 -0.113 0.000 1.034 565 S HN 0.472 nan 8.310 nan 0.000 0.483 566 I N 2.450 123.026 120.570 0.011 0.000 2.582 566 I HA 0.496 4.669 4.170 0.004 0.000 0.292 566 I C -0.145 175.930 176.117 -0.070 0.000 1.066 566 I CA -0.574 60.696 61.300 -0.051 0.000 1.053 566 I CB 1.979 39.952 38.000 -0.045 0.000 1.241 566 I HN 0.584 nan 8.210 nan 0.000 0.421 567 R N 3.222 123.653 120.500 -0.116 0.000 2.439 567 R HA 0.710 5.052 4.340 0.004 0.000 0.310 567 R C -1.128 175.071 176.300 -0.169 0.000 0.955 567 R CA -0.074 55.953 56.100 -0.121 0.000 0.853 567 R CB 1.864 32.111 30.300 -0.087 0.000 1.171 567 R HN 0.826 nan 8.270 nan 0.000 0.449 568 T N 0.877 115.282 114.554 -0.247 0.000 2.841 568 T HA 0.465 4.817 4.350 0.004 0.000 0.296 568 T C -1.710 172.839 174.700 -0.251 0.000 1.166 568 T CA -0.419 61.485 62.100 -0.327 0.000 1.007 568 T CB 1.797 70.132 68.868 -0.887 0.000 1.253 568 T HN 0.467 nan 8.240 nan 0.000 0.511 569 S N 1.094 116.733 115.700 -0.101 0.000 2.619 569 S HA 0.753 5.225 4.470 0.004 0.000 0.280 569 S C -1.300 173.346 174.600 0.078 0.000 1.150 569 S CA -0.308 57.909 58.200 0.028 0.000 0.978 569 S CB 0.787 64.082 63.200 0.159 0.000 1.041 569 S HN 1.118 nan 8.310 nan 0.000 0.485 570 S N 3.450 119.215 115.700 0.109 0.000 2.596 570 S HA 0.768 5.240 4.470 0.004 0.000 0.270 570 S C -1.401 173.186 174.600 -0.022 0.000 1.155 570 S CA -0.839 57.421 58.200 0.100 0.000 0.827 570 S CB 1.878 65.260 63.200 0.304 0.000 1.130 570 S HN 0.747 nan 8.310 nan 0.000 0.467 571 Q N 0.359 120.089 119.800 -0.116 0.000 2.315 571 Q HA 0.713 5.055 4.340 0.004 0.000 0.273 571 Q C -1.540 174.248 176.000 -0.353 0.000 1.053 571 Q CA -0.214 55.415 55.803 -0.289 0.000 0.817 571 Q CB 2.398 30.901 28.738 -0.392 0.000 1.326 571 Q HN 0.836 nan 8.270 nan 0.000 0.423 572 S N 2.429 117.871 115.700 -0.430 0.000 2.621 572 S HA 0.760 5.232 4.470 0.004 0.000 0.302 572 S C -1.251 172.963 174.600 -0.644 0.000 1.093 572 S CA -0.407 57.577 58.200 -0.360 0.000 1.017 572 S CB 0.625 63.704 63.200 -0.203 0.000 1.077 572 S HN 0.469 nan 8.310 nan 0.000 0.517 573 F N 1.040 120.862 119.950 -0.214 0.000 2.588 573 F HA 0.464 4.993 4.527 0.003 0.000 0.314 573 F C 0.810 176.349 175.800 -0.435 0.000 1.069 573 F CA -0.723 57.074 58.000 -0.338 0.000 0.931 573 F CB 1.104 39.848 39.000 -0.426 0.000 1.260 573 F HN 0.523 nan 8.300 nan 0.000 0.465 574 E N 0.035 120.096 120.200 -0.230 0.000 3.374 574 E HA -0.311 4.041 4.350 0.004 0.000 0.375 574 E C 1.264 177.788 176.600 -0.127 0.000 1.535 574 E CA 1.627 57.893 56.400 -0.223 0.000 1.664 574 E CB -1.503 27.980 29.700 -0.362 0.000 1.707 574 E HN 0.636 nan 8.360 nan 0.000 0.469 575 S N 0.977 116.632 115.700 -0.076 0.000 2.631 575 S HA 0.277 4.750 4.470 0.004 0.000 0.217 575 S C 0.972 175.551 174.600 -0.035 0.000 0.958 575 S CA 0.417 58.592 58.200 -0.041 0.000 0.920 575 S CB -0.174 63.017 63.200 -0.016 0.000 0.776 575 S HN 0.706 nan 8.310 nan 0.000 0.517 576 G N 1.263 110.046 108.800 -0.030 0.000 2.391 576 G HA2 0.352 4.314 3.960 0.004 0.000 0.234 576 G HA3 0.352 4.314 3.960 0.004 0.000 0.234 576 G C -0.444 174.422 174.900 -0.057 0.000 1.284 576 G CA -0.170 44.917 45.100 -0.023 0.000 0.873 576 G HN 0.406 nan 8.290 nan 0.000 0.549 577 S N 0.683 116.344 115.700 -0.066 0.000 2.552 577 S HA 0.545 5.017 4.470 0.004 0.000 0.314 577 S C -0.558 173.992 174.600 -0.083 0.000 1.099 577 S CA -0.705 57.456 58.200 -0.064 0.000 1.070 577 S CB 1.290 64.459 63.200 -0.052 0.000 0.998 577 S HN 0.545 nan 8.310 nan 0.000 0.474 578 V N 6.483 126.344 119.914 -0.089 0.000 2.409 578 V HA 0.565 4.687 4.120 0.004 0.000 0.291 578 V C -0.264 175.747 176.094 -0.139 0.000 1.020 578 V CA -0.765 61.436 62.300 -0.164 0.000 0.848 578 V CB 1.541 33.244 31.823 -0.200 0.000 0.990 578 V HN 0.825 nan 8.190 nan 0.000 0.430 579 R N 3.640 124.039 120.500 -0.168 0.000 2.310 579 R HA 0.433 4.775 4.340 0.004 0.000 0.324 579 R C -1.538 174.694 176.300 -0.114 0.000 0.955 579 R CA -0.380 55.688 56.100 -0.053 0.000 0.830 579 R CB 1.681 31.997 30.300 0.026 0.000 1.154 579 R HN 0.627 nan 8.270 nan 0.000 0.458 580 W N 2.853 124.188 121.300 0.059 0.000 2.390 580 W HA 0.409 5.071 4.660 0.003 0.000 0.312 580 W C 0.354 176.915 176.519 0.070 0.000 1.123 580 W CA -0.399 56.988 57.345 0.070 0.000 1.202 580 W CB 1.343 30.835 29.460 0.052 0.000 1.251 580 W HN 0.232 nan 8.180 nan 0.000 0.511 581 K N 2.805 123.404 120.400 0.332 0.000 2.469 581 K HA 0.652 4.974 4.320 0.004 0.000 0.254 581 K C -2.029 174.690 176.600 0.198 0.000 0.939 581 K CA -1.024 55.395 56.287 0.221 0.000 0.812 581 K CB 1.804 34.417 32.500 0.188 0.000 1.301 581 K HN 0.441 nan 8.250 nan 0.000 0.433 582 L N 4.530 125.814 121.223 0.102 0.000 2.356 582 L HA 0.583 4.925 4.340 0.004 0.000 0.277 582 L C -1.303 175.586 176.870 0.032 0.000 0.996 582 L CA -0.125 54.711 54.840 -0.007 0.000 0.822 582 L CB 1.278 43.233 42.059 -0.173 0.000 1.256 582 L HN 0.760 nan 8.230 nan 0.000 0.413 583 R N 2.525 123.005 120.500 -0.033 0.000 2.668 583 R HA 0.880 5.222 4.340 0.004 0.000 0.272 583 R C -1.302 175.026 176.300 0.046 0.000 1.019 583 R CA -0.411 55.760 56.100 0.118 0.000 0.894 583 R CB 1.674 32.066 30.300 0.154 0.000 1.228 583 R HN 0.638 nan 8.270 nan 0.000 0.460 584 S N -0.059 115.774 115.700 0.221 0.000 2.823 584 S HA 0.207 4.680 4.470 0.004 0.000 0.316 584 S C 0.717 175.406 174.600 0.148 0.000 1.116 584 S CA -0.639 57.663 58.200 0.170 0.000 0.911 584 S CB 1.661 65.040 63.200 0.297 0.000 1.276 584 S HN 0.879 nan 8.310 nan 0.000 0.565 585 E N 0.009 120.276 120.200 0.112 0.000 2.160 585 E HA -0.138 4.214 4.350 0.004 0.000 0.195 585 E C 1.429 178.082 176.600 0.089 0.000 0.991 585 E CA 1.838 58.289 56.400 0.085 0.000 0.810 585 E CB -0.180 29.558 29.700 0.065 0.000 0.742 585 E HN 0.838 nan 8.360 nan 0.000 0.466 586 T N -3.447 111.171 114.554 0.106 0.000 2.975 586 T HA 0.534 4.886 4.350 0.004 0.000 0.257 586 T C 0.184 174.931 174.700 0.077 0.000 1.003 586 T CA -0.025 62.122 62.100 0.079 0.000 0.932 586 T CB 1.013 69.917 68.868 0.059 0.000 1.087 586 T HN 0.144 nan 8.240 nan 0.000 0.512 587 A N 1.554 124.452 122.820 0.129 0.000 2.469 587 A HA 0.811 5.133 4.320 0.004 0.000 0.299 587 A C -1.156 176.567 177.584 0.232 0.000 1.098 587 A CA -1.051 51.039 52.037 0.088 0.000 0.737 587 A CB 1.711 20.645 19.000 -0.110 0.000 1.312 587 A HN 0.546 nan 8.150 nan 0.000 0.414 588 Q N -0.401 119.490 119.800 0.152 0.000 2.435 588 Q HA 0.732 5.074 4.340 0.004 0.000 0.282 588 Q C -1.420 174.665 176.000 0.142 0.000 1.020 588 Q CA -0.948 54.993 55.803 0.230 0.000 0.820 588 Q CB 1.955 30.791 28.738 0.163 0.000 1.436 588 Q HN 1.638 nan 8.270 nan 0.000 0.395 589 V N -0.970 119.040 119.914 0.160 0.000 3.049 589 V HA 0.659 4.781 4.120 0.004 0.000 0.309 589 V C -1.517 174.602 176.094 0.040 0.000 1.148 589 V CA -0.898 61.433 62.300 0.051 0.000 0.990 589 V CB 2.183 33.963 31.823 -0.072 0.000 1.039 589 V HN 0.845 nan 8.190 nan 0.000 0.430 590 N N 2.801 121.535 118.700 0.057 0.000 2.443 590 N HA 0.735 5.477 4.740 0.004 0.000 0.295 590 N C -0.763 174.800 175.510 0.088 0.000 1.076 590 N CA -0.346 52.761 53.050 0.095 0.000 0.919 590 N CB 1.958 40.511 38.487 0.110 0.000 1.176 590 N HN 0.767 nan 8.380 nan 0.000 0.487 591 L N 0.721 122.023 121.223 0.132 0.000 2.334 591 L HA 0.548 4.890 4.340 0.004 0.000 0.270 591 L C -0.061 176.876 176.870 0.112 0.000 1.018 591 L CA -0.922 53.974 54.840 0.092 0.000 0.811 591 L CB 1.651 43.712 42.059 0.002 0.000 1.271 591 L HN 0.196 nan 8.230 nan 0.000 0.443 592 L N 0.876 122.122 121.223 0.039 0.000 2.287 592 L HA 0.424 4.766 4.340 0.004 0.000 0.287 592 L C 0.604 177.414 176.870 -0.100 0.000 1.022 592 L CA -0.285 54.568 54.840 0.022 0.000 0.814 592 L CB 1.593 43.668 42.059 0.027 0.000 1.217 592 L HN 0.792 nan 8.230 nan 0.000 0.420 593 G N 2.449 111.198 108.800 -0.085 0.000 3.353 593 G HA2 -0.015 3.947 3.960 0.004 0.000 0.247 593 G HA3 -0.015 3.947 3.960 0.004 0.000 0.247 593 G C 0.391 175.249 174.900 -0.071 0.000 1.025 593 G CA -0.157 44.840 45.100 -0.172 0.000 1.863 593 G HN 0.825 nan 8.290 nan 0.000 0.635 594 D N -0.517 119.836 120.400 -0.078 0.000 2.424 594 D HA 0.057 4.699 4.640 0.004 0.000 0.220 594 D C 1.010 177.280 176.300 -0.050 0.000 1.150 594 D CA -0.523 53.446 54.000 -0.051 0.000 0.831 594 D CB -0.064 40.712 40.800 -0.040 0.000 0.981 594 D HN 0.371 nan 8.370 nan 0.000 0.500 595 K N -0.959 119.404 120.400 -0.062 0.000 3.500 595 K HA -0.199 4.123 4.320 0.004 0.000 0.313 595 K C -0.620 175.949 176.600 -0.053 0.000 1.338 595 K CA 0.574 56.833 56.287 -0.047 0.000 0.963 595 K CB -2.322 30.163 32.500 -0.024 0.000 1.267 595 K HN 0.289 nan 8.250 nan 0.000 0.448 596 N N 0.857 119.521 118.700 -0.060 0.000 2.473 596 N HA 0.393 5.135 4.740 0.004 0.000 0.291 596 N C -0.838 174.633 175.510 -0.065 0.000 1.083 596 N CA -0.737 52.279 53.050 -0.056 0.000 0.951 596 N CB 1.071 39.529 38.487 -0.049 0.000 1.164 596 N HN 0.057 nan 8.380 nan 0.000 0.480 597 L N 2.494 123.677 121.223 -0.066 0.000 2.360 597 L HA 0.333 4.675 4.340 0.004 0.000 0.276 597 L C -0.382 176.436 176.870 -0.086 0.000 1.121 597 L CA 0.379 55.174 54.840 -0.075 0.000 0.845 597 L CB -0.002 42.008 42.059 -0.081 0.000 1.143 597 L HN 0.504 nan 8.230 nan 0.000 0.452 598 R N 2.859 123.311 120.500 -0.081 0.000 2.744 598 R HA 0.636 4.978 4.340 0.004 0.000 0.279 598 R C -0.914 175.230 176.300 -0.260 0.000 0.977 598 R CA -0.711 55.282 56.100 -0.178 0.000 0.906 598 R CB 2.034 32.239 30.300 -0.158 0.000 1.197 598 R HN 0.758 nan 8.270 nan 0.000 0.463 599 S N 0.897 116.325 115.700 -0.454 0.000 2.621 599 S HA 0.663 5.135 4.470 0.004 0.000 0.302 599 S C -1.051 173.089 174.600 -0.767 0.000 1.093 599 S CA -0.707 57.268 58.200 -0.375 0.000 1.017 599 S CB 1.094 64.171 63.200 -0.206 0.000 1.077 599 S HN 0.501 nan 8.310 nan 0.000 0.517 600 Y N 0.461 120.789 120.300 0.046 0.000 2.421 600 Y HA 0.469 5.021 4.550 0.003 0.000 0.339 600 Y C 0.637 176.566 175.900 0.048 0.000 0.996 600 Y CA -1.057 57.086 58.100 0.071 0.000 1.046 600 Y CB 1.865 40.460 38.460 0.224 0.000 1.226 600 Y HN 0.638 nan 8.280 nan 0.000 0.445 601 N N 1.257 119.996 118.700 0.064 0.000 2.336 601 N HA -0.027 4.715 4.740 0.004 0.000 0.189 601 N C 0.100 175.556 175.510 -0.090 0.000 1.113 601 N CA 0.440 53.491 53.050 0.001 0.000 0.858 601 N CB 0.187 38.656 38.487 -0.031 0.000 0.970 601 N HN 0.817 nan 8.380 nan 0.000 0.471 602 D N -0.257 119.977 120.400 -0.276 0.000 2.309 602 D HA -0.082 4.560 4.640 0.004 0.000 0.212 602 D C 0.482 176.350 176.300 -0.721 0.000 0.968 602 D CA 0.883 54.519 54.000 -0.606 0.000 0.882 602 D CB -0.172 40.062 40.800 -0.945 0.000 0.918 602 D HN 0.347 nan 8.370 nan 0.000 0.503 603 F N -0.233 119.748 119.950 0.053 0.000 2.639 603 F HA 0.237 4.766 4.527 0.004 0.000 0.302 603 F C 1.005 176.826 175.800 0.035 0.000 1.097 603 F CA -0.546 57.478 58.000 0.041 0.000 1.294 603 F CB 0.221 39.245 39.000 0.040 0.000 1.027 603 F HN -0.293 nan 8.300 nan 0.000 0.550 604 S N 0.723 116.485 115.700 0.103 0.000 2.546 604 S HA 0.348 4.820 4.470 0.004 0.000 0.290 604 S C 1.265 175.913 174.600 0.080 0.000 1.262 604 S CA 1.045 59.292 58.200 0.078 0.000 1.083 604 S CB 0.136 63.355 63.200 0.032 0.000 0.859 604 S HN 0.858 nan 8.310 nan 0.000 0.495 605 G N 3.080 111.935 108.800 0.093 0.000 2.217 605 G HA2 -0.159 3.803 3.960 0.004 0.000 0.246 605 G HA3 -0.159 3.803 3.960 0.004 0.000 0.246 605 G C 0.342 175.301 174.900 0.099 0.000 0.990 605 G CA 0.056 45.206 45.100 0.083 0.000 0.627 605 G HN 1.468 nan 8.290 nan 0.000 0.522 606 A N 0.341 123.241 122.820 0.133 0.000 2.425 606 A HA 0.631 4.953 4.320 0.004 0.000 0.242 606 A C 1.495 179.153 177.584 0.122 0.000 1.077 606 A CA 1.714 53.835 52.037 0.140 0.000 0.781 606 A CB 0.310 19.431 19.000 0.203 0.000 1.020 606 A HN 1.539 nan 8.150 nan 0.000 0.494 607 T N -2.021 112.587 114.554 0.090 0.000 3.040 607 T HA 0.400 4.752 4.350 0.004 0.000 0.266 607 T C -0.058 174.669 174.700 0.046 0.000 1.005 607 T CA 0.442 62.583 62.100 0.067 0.000 0.906 607 T CB -0.485 68.404 68.868 0.037 0.000 1.082 607 T HN 0.888 nan 8.240 nan 0.000 0.531 608 E N 0.365 120.594 120.200 0.048 0.000 2.363 608 E HA 0.608 4.960 4.350 0.004 0.000 0.281 608 E C -1.196 175.412 176.600 0.014 0.000 0.953 608 E CA -1.317 55.090 56.400 0.012 0.000 0.778 608 E CB 2.201 31.874 29.700 -0.045 0.000 1.220 608 E HN 0.231 nan 8.360 nan 0.000 0.431 609 V N -1.129 118.792 119.914 0.013 0.000 2.971 609 V HA 0.851 4.973 4.120 0.004 0.000 0.309 609 V C -0.840 175.289 176.094 0.059 0.000 1.130 609 V CA -0.530 61.745 62.300 -0.042 0.000 0.964 609 V CB 1.940 33.641 31.823 -0.204 0.000 1.029 609 V HN 0.789 nan 8.190 nan 0.000 0.427 610 T N 5.193 119.763 114.554 0.028 0.000 2.848 610 T HA 0.665 5.017 4.350 0.004 0.000 0.285 610 T C -0.862 173.955 174.700 0.195 0.000 0.995 610 T CA -0.243 61.916 62.100 0.098 0.000 0.970 610 T CB 1.425 70.331 68.868 0.062 0.000 0.976 610 T HN 0.952 nan 8.240 nan 0.000 0.441 611 L N 4.358 125.805 121.223 0.373 0.000 2.282 611 L HA 0.659 5.002 4.340 0.004 0.000 0.288 611 L C -0.101 177.087 176.870 0.529 0.000 1.033 611 L CA -0.114 54.996 54.840 0.450 0.000 0.807 611 L CB 0.529 42.918 42.059 0.550 0.000 1.209 611 L HN 0.780 nan 8.230 nan 0.000 0.423 612 E N 4.502 124.952 120.200 0.416 0.000 2.383 612 E HA 0.859 5.211 4.350 0.004 0.000 0.275 612 E C -1.900 174.769 176.600 0.115 0.000 0.918 612 E CA -1.280 55.239 56.400 0.198 0.000 0.764 612 E CB 1.916 31.692 29.700 0.128 0.000 1.252 612 E HN 0.709 nan 8.360 nan 0.000 0.449 613 A N 1.746 124.430 122.820 -0.227 0.000 2.422 613 A HA 0.496 4.818 4.320 0.004 0.000 0.302 613 A C -1.154 176.252 177.584 -0.296 0.000 1.041 613 A CA -0.708 51.033 52.037 -0.492 0.000 0.708 613 A CB 1.860 20.163 19.000 -1.161 0.000 1.257 613 A HN 0.673 nan 8.150 nan 0.000 0.414 614 E N 2.022 122.129 120.200 -0.155 0.000 2.187 614 E HA 0.584 4.936 4.350 0.004 0.000 0.268 614 E C -1.835 174.737 176.600 -0.047 0.000 0.896 614 E CA -0.596 55.829 56.400 0.042 0.000 0.766 614 E CB 1.079 30.884 29.700 0.176 0.000 1.142 614 E HN 0.496 nan 8.360 nan 0.000 0.408 615 L N 3.283 124.503 121.223 -0.005 0.000 2.341 615 L HA 0.490 4.832 4.340 0.004 0.000 0.278 615 L C -0.322 176.497 176.870 -0.085 0.000 1.005 615 L CA -0.226 54.578 54.840 -0.061 0.000 0.818 615 L CB 1.704 43.731 42.059 -0.052 0.000 1.259 615 L HN 0.638 nan 8.230 nan 0.000 0.418 616 S N 1.593 117.185 115.700 -0.180 0.000 2.672 616 S HA 0.901 5.373 4.470 0.004 0.000 0.271 616 S C -0.452 173.988 174.600 -0.267 0.000 1.171 616 S CA -1.063 56.885 58.200 -0.420 0.000 0.817 616 S CB 1.933 64.657 63.200 -0.793 0.000 1.150 616 S HN 0.648 nan 8.310 nan 0.000 0.478 617 R N -0.344 119.971 120.500 -0.307 0.000 3.923 617 R HA 0.171 4.514 4.340 0.004 0.000 0.435 617 R C 0.591 176.862 176.300 -0.049 0.000 0.241 617 R CA 0.890 56.904 56.100 -0.143 0.000 1.381 617 R CB -1.849 28.393 30.300 -0.097 0.000 1.052 617 R HN 2.566 nan 8.270 nan 0.000 0.540 618 G N 0.276 109.093 108.800 0.027 0.000 2.707 618 G HA2 -0.006 3.956 3.960 0.004 0.000 0.686 618 G HA3 -0.006 3.956 3.960 0.004 0.000 0.686 618 G C -1.707 173.288 174.900 0.159 0.000 1.315 618 G CA -0.118 45.087 45.100 0.176 0.000 0.832 618 G HN 0.616 nan 8.290 nan 0.000 0.573 619 D N 0.726 121.319 120.400 0.322 0.000 2.505 619 D HA 0.693 5.336 4.640 0.004 0.000 0.249 619 D C 0.963 177.319 176.300 0.093 0.000 1.082 619 D CA 1.359 55.456 54.000 0.162 0.000 0.839 619 D CB 1.163 42.050 40.800 0.145 0.000 1.317 619 D HN 1.877 nan 8.370 nan 0.000 0.497 620 G N 3.138 111.966 108.800 0.047 0.000 2.593 620 G HA2 -0.265 3.697 3.960 0.004 0.000 0.237 620 G HA3 -0.265 3.697 3.960 0.004 0.000 0.237 620 G C 0.634 175.543 174.900 0.015 0.000 1.312 620 G CA 0.379 45.499 45.100 0.033 0.000 0.896 620 G HN 0.537 nan 8.290 nan 0.000 0.574 621 D N -0.543 119.875 120.400 0.030 0.000 2.269 621 D HA -0.019 4.624 4.640 0.004 0.000 0.208 621 D C 2.211 178.577 176.300 0.110 0.000 0.963 621 D CA 2.200 56.244 54.000 0.073 0.000 0.864 621 D CB -0.573 40.276 40.800 0.080 0.000 0.936 621 D HN 1.378 nan 8.370 nan 0.000 0.505 622 V N -3.073 116.800 119.914 -0.068 0.000 3.331 622 V HA 0.591 4.713 4.120 0.004 0.000 0.332 622 V C 2.061 177.663 176.094 -0.821 0.000 1.341 622 V CA -0.009 62.078 62.300 -0.355 0.000 1.218 622 V CB -0.549 31.028 31.823 -0.410 0.000 1.152 622 V HN 0.182 nan 8.190 nan 0.000 0.445 623 A N 2.285 124.841 122.820 -0.440 0.000 1.958 623 A HA -0.208 4.114 4.320 0.004 0.000 0.221 623 A C 1.893 179.308 177.584 -0.282 0.000 1.178 623 A CA 2.172 53.982 52.037 -0.378 0.000 0.642 623 A CB -0.922 18.034 19.000 -0.072 0.000 0.816 623 A HN 1.021 nan 8.150 nan 0.000 0.453 624 W N 0.849 122.080 121.300 -0.115 0.000 2.331 624 W HA -0.260 4.402 4.660 0.003 0.000 0.291 624 W C 1.433 177.970 176.519 0.030 0.000 1.214 624 W CA 1.339 58.682 57.345 -0.003 0.000 1.228 624 W CB -0.973 28.532 29.460 0.075 0.000 1.135 624 W HN 0.701 nan 8.180 nan 0.000 0.537 625 Q N -0.668 118.536 119.800 -0.994 0.000 2.247 625 Q HA 0.083 4.425 4.340 0.004 0.000 0.204 625 Q C 0.988 176.749 176.000 -0.398 0.000 0.872 625 Q CA 0.256 55.549 55.803 -0.849 0.000 0.951 625 Q CB -0.959 26.907 28.738 -1.454 0.000 1.099 625 Q HN 0.467 nan 8.270 nan 0.000 0.501 626 H N 1.164 120.059 119.070 -0.290 0.000 2.547 626 H HA 0.079 4.637 4.556 0.003 0.000 0.266 626 H C -0.199 175.126 175.328 -0.005 0.000 0.988 626 H CA 0.542 56.555 56.048 -0.059 0.000 1.147 626 H CB 0.678 30.399 29.762 -0.068 0.000 1.365 626 H HN 0.346 nan 8.280 nan 0.000 0.589 627 T N -0.853 113.728 114.554 0.045 0.000 2.965 627 T HA 0.416 4.768 4.350 0.004 0.000 0.306 627 T C -0.581 174.093 174.700 -0.043 0.000 0.991 627 T CA -1.005 61.084 62.100 -0.018 0.000 1.001 627 T CB 2.233 71.080 68.868 -0.034 0.000 0.984 627 T HN 0.129 nan 8.240 nan 0.000 0.446 628 Q N 2.467 122.218 119.800 -0.082 0.000 2.394 628 Q HA 0.696 5.038 4.340 0.004 0.000 0.273 628 Q C -1.035 174.909 176.000 -0.094 0.000 1.089 628 Q CA -1.066 54.684 55.803 -0.088 0.000 0.812 628 Q CB 2.978 31.565 28.738 -0.252 0.000 1.353 628 Q HN 0.650 nan 8.270 nan 0.000 0.438 629 L N 1.837 123.000 121.223 -0.101 0.000 2.346 629 L HA 0.531 4.873 4.340 0.004 0.000 0.276 629 L C -0.717 176.049 176.870 -0.173 0.000 1.006 629 L CA -0.890 53.746 54.840 -0.340 0.000 0.817 629 L CB 0.761 42.420 42.059 -0.665 0.000 1.272 629 L HN 0.709 nan 8.230 nan 0.000 0.421 630 F N -0.202 119.876 119.950 0.213 0.000 3.080 630 F HA -0.202 4.328 4.527 0.005 0.000 0.292 630 F C 0.954 176.842 175.800 0.147 0.000 0.891 630 F CA 0.246 58.347 58.000 0.169 0.000 1.086 630 F CB -1.715 37.417 39.000 0.221 0.000 1.095 630 F HN 0.622 nan 8.300 nan 0.000 0.633 631 R N 1.564 122.197 120.500 0.222 0.000 2.484 631 R HA 0.302 4.644 4.340 0.004 0.000 0.293 631 R C 0.175 176.574 176.300 0.165 0.000 1.023 631 R CA 0.435 56.656 56.100 0.201 0.000 1.037 631 R CB 0.661 31.008 30.300 0.078 0.000 0.951 631 R HN 0.610 nan 8.270 nan 0.000 0.418 632 Q N 2.221 122.124 119.800 0.171 0.000 2.522 632 Q HA 0.179 4.521 4.340 0.004 0.000 0.285 632 Q C -1.615 174.451 176.000 0.110 0.000 0.982 632 Q CA -0.620 55.252 55.803 0.115 0.000 0.805 632 Q CB 2.176 30.971 28.738 0.094 0.000 1.457 632 Q HN 0.647 nan 8.270 nan 0.000 0.394 633 S N 1.788 117.537 115.700 0.081 0.000 2.548 633 S HA 0.238 4.710 4.470 0.004 0.000 0.277 633 S C 1.082 175.718 174.600 0.060 0.000 1.315 633 S CA -0.350 57.897 58.200 0.078 0.000 1.050 633 S CB 0.354 63.592 63.200 0.064 0.000 0.918 633 S HN 0.671 nan 8.310 nan 0.000 0.497 634 L N 3.496 124.757 121.223 0.064 0.000 2.353 634 L HA -0.102 4.240 4.340 0.004 0.000 0.220 634 L C 1.545 178.433 176.870 0.030 0.000 1.133 634 L CA 1.118 55.984 54.840 0.045 0.000 0.798 634 L CB -0.709 41.380 42.059 0.050 0.000 0.922 634 L HN 0.793 nan 8.230 nan 0.000 0.445 635 N N -2.286 116.434 118.700 0.033 0.000 2.268 635 N HA -0.027 4.716 4.740 0.004 0.000 0.204 635 N C -0.075 175.444 175.510 0.015 0.000 1.124 635 N CA -0.137 52.927 53.050 0.022 0.000 0.838 635 N CB -0.073 38.430 38.487 0.027 0.000 0.994 635 N HN 0.034 nan 8.380 nan 0.000 0.489 636 D N 0.263 120.671 120.400 0.014 0.000 2.329 636 D HA 0.106 4.748 4.640 0.004 0.000 0.232 636 D C 0.562 176.855 176.300 -0.011 0.000 1.088 636 D CA -0.487 53.516 54.000 0.005 0.000 0.835 636 D CB 1.366 42.174 40.800 0.012 0.000 1.078 636 D HN 0.208 nan 8.370 nan 0.000 0.495 637 S N 1.981 117.671 115.700 -0.017 0.000 2.603 637 S HA 0.130 4.602 4.470 0.004 0.000 0.220 637 S C 1.191 175.766 174.600 -0.043 0.000 0.967 637 S CA -0.184 57.999 58.200 -0.029 0.000 0.920 637 S CB -0.259 62.927 63.200 -0.023 0.000 0.773 637 S HN 0.448 nan 8.310 nan 0.000 0.529 638 G N 1.107 109.883 108.800 -0.040 0.000 2.225 638 G HA2 0.222 4.184 3.960 0.004 0.000 0.245 638 G HA3 0.222 4.184 3.960 0.004 0.000 0.245 638 G C 0.032 174.881 174.900 -0.085 0.000 1.249 638 G CA -0.437 44.631 45.100 -0.052 0.000 0.919 638 G HN 0.631 nan 8.290 nan 0.000 0.486 639 E N 1.038 121.178 120.200 -0.100 0.000 2.651 639 E HA 0.037 4.390 4.350 0.004 0.000 0.208 639 E C 0.345 176.849 176.600 -0.161 0.000 0.997 639 E CA -0.295 56.016 56.400 -0.147 0.000 1.020 639 E CB 0.371 29.994 29.700 -0.129 0.000 1.052 639 E HN 0.607 nan 8.360 nan 0.000 0.465 640 N N -0.488 118.135 118.700 -0.128 0.000 2.571 640 N HA 0.061 4.803 4.740 0.004 0.000 0.298 640 N C 0.967 176.419 175.510 -0.098 0.000 1.671 640 N CA -0.264 52.720 53.050 -0.111 0.000 0.900 640 N CB 0.359 38.803 38.487 -0.070 0.000 1.365 640 N HN 0.088 nan 8.380 nan 0.000 0.493 641 G N 0.324 109.045 108.800 -0.132 0.000 2.446 641 G HA2 -0.116 3.846 3.960 0.004 0.000 0.217 641 G HA3 -0.116 3.846 3.960 0.004 0.000 0.217 641 G C 0.293 175.165 174.900 -0.046 0.000 1.168 641 G CA 0.767 45.836 45.100 -0.052 0.000 0.771 641 G HN 0.425 nan 8.290 nan 0.000 0.551 642 L N -0.538 120.544 121.223 -0.235 0.000 2.346 642 L HA 0.736 5.078 4.340 0.004 0.000 0.276 642 L C -0.949 175.834 176.870 -0.145 0.000 1.006 642 L CA -1.059 53.662 54.840 -0.198 0.000 0.817 642 L CB 2.376 44.202 42.059 -0.388 0.000 1.272 642 L HN 0.135 nan 8.230 nan 0.000 0.421 643 E N 4.475 124.601 120.200 -0.123 0.000 2.263 643 E HA 0.589 4.942 4.350 0.004 0.000 0.268 643 E C -1.709 174.820 176.600 -0.119 0.000 0.884 643 E CA -0.507 55.844 56.400 -0.081 0.000 0.766 643 E CB 1.595 31.274 29.700 -0.035 0.000 1.196 643 E HN 0.663 nan 8.360 nan 0.000 0.416 644 I N 5.483 125.976 120.570 -0.130 0.000 2.466 644 I HA 0.431 4.603 4.170 0.004 0.000 0.289 644 I C -0.716 175.272 176.117 -0.215 0.000 1.026 644 I CA -0.553 60.625 61.300 -0.204 0.000 1.078 644 I CB 1.636 39.454 38.000 -0.304 0.000 1.249 644 I HN 0.438 nan 8.210 nan 0.000 0.429 645 I N 7.174 127.597 120.570 -0.246 0.000 2.466 645 I HA 0.515 4.687 4.170 0.004 0.000 0.289 645 I C -0.751 175.228 176.117 -0.230 0.000 1.026 645 I CA -0.457 60.665 61.300 -0.297 0.000 1.078 645 I CB 1.860 39.599 38.000 -0.435 0.000 1.249 645 I HN 0.361 nan 8.210 nan 0.000 0.429 646 I N 4.796 125.246 120.570 -0.201 0.000 2.498 646 I HA 0.394 4.567 4.170 0.004 0.000 0.290 646 I C 0.118 175.877 176.117 -0.597 0.000 1.032 646 I CA -0.550 60.514 61.300 -0.392 0.000 1.073 646 I CB 2.428 40.138 38.000 -0.484 0.000 1.251 646 I HN 0.557 nan 8.210 nan 0.000 0.426 647 T N 2.013 116.234 114.554 -0.555 0.000 2.929 647 T HA 0.725 5.077 4.350 0.004 0.000 0.284 647 T C -0.735 173.588 174.700 -0.628 0.000 1.014 647 T CA -0.490 61.321 62.100 -0.480 0.000 1.051 647 T CB 1.272 70.019 68.868 -0.202 0.000 1.028 647 T HN 0.248 nan 8.240 nan 0.000 0.485 648 F N 1.062 121.029 119.950 0.028 0.000 2.563 648 F HA 0.562 5.091 4.527 0.003 0.000 0.316 648 F C 0.495 176.309 175.800 0.024 0.000 1.076 648 F CA -1.250 56.767 58.000 0.028 0.000 0.921 648 F CB 2.170 41.189 39.000 0.032 0.000 1.209 648 F HN 0.499 nan 8.300 nan 0.000 0.462 649 N N 0.584 119.425 118.700 0.234 0.000 2.404 649 N HA 0.229 4.971 4.740 0.004 0.000 0.297 649 N C -1.354 174.226 175.510 0.118 0.000 1.163 649 N CA -0.709 52.423 53.050 0.137 0.000 0.864 649 N CB 1.220 39.762 38.487 0.091 0.000 1.247 649 N HN 0.517 nan 8.380 nan 0.000 0.510 650 D N 1.076 121.521 120.400 0.075 0.000 2.455 650 D HA 0.035 4.677 4.640 0.004 0.000 0.241 650 D C 0.454 176.781 176.300 0.045 0.000 1.138 650 D CA -0.006 54.024 54.000 0.049 0.000 0.877 650 D CB 1.112 41.932 40.800 0.035 0.000 1.187 650 D HN 0.254 nan 8.370 nan 0.000 0.451 651 L N 0.000 121.242 121.223 0.032 0.000 2.949 651 L HA 0.000 4.342 4.340 0.004 0.000 0.249 651 L CA 0.000 54.858 54.840 0.029 0.000 0.813 651 L CB 0.000 42.070 42.059 0.018 0.000 0.961 651 L HN 0.000 nan 8.230 nan 0.000 0.502