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 2vsz_1_B DATA FIRST_RESID 529 DATA SEQUENCE LGSPILELKE KIQPEILELI KQQRLNRLVE GTCFRKLNAR RRQDKFWYCR DATA SEQUENCE LSPNHKVLHY GDLEESPQGE VPHDSLQDKL PVADIKAVVT GKDCPHMKEK DATA SEQUENCE GALKQNKEVL ELAFSILYDS NCQLNFIAPD KHEYCIWTDG LNALLGK 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 529 L HA 0.000 nan 4.340 nan 0.000 0.249 529 L C 0.000 176.870 176.870 -0.001 0.000 1.165 529 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 529 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 530 G N 1.517 110.317 108.800 -0.001 0.000 3.383 530 G HA2 -0.000 3.960 3.960 0.000 0.000 0.685 530 G HA3 -0.000 3.960 3.960 0.000 0.000 0.685 530 G C -0.351 174.549 174.900 -0.001 0.000 1.104 530 G CA -0.163 44.937 45.100 -0.001 0.000 0.957 530 G HN 0.817 nan 8.290 nan 0.000 0.461 531 S N 3.103 118.802 115.700 -0.001 0.000 2.558 531 S HA 0.367 4.838 4.470 0.000 0.000 0.293 531 S C 0.052 174.651 174.600 -0.001 0.000 1.292 531 S CA 0.046 58.245 58.200 -0.001 0.000 1.063 531 S CB 0.678 63.877 63.200 -0.001 0.000 0.831 531 S HN 0.431 nan 8.310 nan 0.000 0.499 532 P HA 0.005 nan 4.420 nan 0.000 0.231 532 P C 1.014 178.313 177.300 -0.001 0.000 1.158 532 P CA 0.745 63.844 63.100 -0.001 0.000 0.763 532 P CB -0.007 31.692 31.700 -0.001 0.000 0.805 533 I N -1.572 118.997 120.570 -0.001 0.000 2.614 533 I HA -0.185 3.985 4.170 0.000 0.000 0.258 533 I C 1.591 177.707 176.117 -0.001 0.000 1.189 533 I CA 0.875 62.175 61.300 -0.001 0.000 1.462 533 I CB -0.318 37.681 38.000 -0.001 0.000 1.092 533 I HN -0.038 nan 8.210 nan 0.000 0.442 534 L N 0.879 122.102 121.223 -0.001 0.000 2.395 534 L HA -0.131 4.209 4.340 0.000 0.000 0.218 534 L C 2.424 179.293 176.870 -0.002 0.000 1.130 534 L CA 1.355 56.194 54.840 -0.001 0.000 0.826 534 L CB -0.892 41.166 42.059 -0.001 0.000 0.941 534 L HN 0.363 nan 8.230 nan 0.000 0.451 535 E N -0.817 119.382 120.200 -0.002 0.000 2.086 535 E HA -0.324 4.026 4.350 0.000 0.000 0.200 535 E C 2.150 178.749 176.600 -0.002 0.000 1.012 535 E CA 1.752 58.151 56.400 -0.002 0.000 0.812 535 E CB -0.848 28.851 29.700 -0.002 0.000 0.743 535 E HN 0.314 nan 8.360 nan 0.000 0.453 536 L N 1.290 122.511 121.223 -0.002 0.000 2.012 536 L HA -0.153 4.187 4.340 0.000 0.000 0.210 536 L C 2.437 179.305 176.870 -0.003 0.000 1.073 536 L CA 2.176 57.014 54.840 -0.002 0.000 0.748 536 L CB -0.586 41.471 42.059 -0.002 0.000 0.891 536 L HN 0.051 nan 8.230 nan 0.000 0.431 537 K N -0.079 120.319 120.400 -0.002 0.000 2.062 537 K HA -0.074 4.246 4.320 0.000 0.000 0.205 537 K C 1.985 178.584 176.600 -0.002 0.000 1.051 537 K CA 1.758 58.043 56.287 -0.002 0.000 0.941 537 K CB -0.116 32.383 32.500 -0.002 0.000 0.719 537 K HN 0.540 nan 8.250 nan 0.000 0.440 538 E N -0.916 119.283 120.200 -0.002 0.000 2.415 538 E HA 0.054 4.404 4.350 0.000 0.000 0.197 538 E C 1.291 177.890 176.600 -0.002 0.000 1.007 538 E CA 0.314 56.713 56.400 -0.002 0.000 0.890 538 E CB 0.491 30.191 29.700 -0.001 0.000 0.891 538 E HN 0.149 nan 8.360 nan 0.000 0.496 539 K N -0.255 120.144 120.400 -0.002 0.000 2.410 539 K HA 0.148 4.468 4.320 0.000 0.000 0.204 539 K C 1.842 178.440 176.600 -0.002 0.000 1.268 539 K CA -0.147 56.139 56.287 -0.002 0.000 0.896 539 K CB 0.467 32.966 32.500 -0.002 0.000 1.401 539 K HN -0.081 nan 8.250 nan 0.000 0.479 540 I N 2.470 123.039 120.570 -0.003 0.000 2.202 540 I HA -0.235 3.936 4.170 0.000 0.000 0.242 540 I C 2.618 178.733 176.117 -0.004 0.000 1.091 540 I CA 1.632 62.930 61.300 -0.003 0.000 1.368 540 I CB -1.062 36.936 38.000 -0.003 0.000 1.058 540 I HN 0.351 nan 8.210 nan 0.000 0.410 541 Q N 1.447 121.245 119.800 -0.004 0.000 2.030 541 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 541 Q C -0.654 175.343 176.000 -0.005 0.000 0.986 541 Q CA 2.330 58.130 55.803 -0.004 0.000 0.843 541 Q CB -0.787 27.949 28.738 -0.004 0.000 0.904 541 Q HN 0.289 nan 8.270 nan 0.000 0.420 542 P HA -0.117 nan 4.420 nan 0.000 0.221 542 P C 0.358 177.656 177.300 -0.003 0.000 1.150 542 P CA 1.309 64.407 63.100 -0.004 0.000 0.800 542 P CB -0.029 31.670 31.700 -0.002 0.000 0.787 543 E N -0.332 119.866 120.200 -0.003 0.000 2.152 543 E HA -0.061 4.289 4.350 0.000 0.000 0.192 543 E C 2.150 178.747 176.600 -0.004 0.000 0.983 543 E CA 0.628 57.026 56.400 -0.003 0.000 0.818 543 E CB -0.426 29.273 29.700 -0.002 0.000 0.758 543 E HN 0.250 nan 8.360 nan 0.000 0.467 544 I N 0.844 121.411 120.570 -0.005 0.000 2.252 544 I HA -0.276 3.894 4.170 0.000 0.000 0.245 544 I C 2.163 178.274 176.117 -0.009 0.000 1.102 544 I CA 1.003 62.298 61.300 -0.007 0.000 1.385 544 I CB -0.203 37.792 38.000 -0.007 0.000 1.064 544 I HN 0.111 nan 8.210 nan 0.000 0.414 545 L N 0.286 121.504 121.223 -0.009 0.000 2.083 545 L HA -0.202 4.138 4.340 0.000 0.000 0.209 545 L C 2.556 179.419 176.870 -0.012 0.000 1.083 545 L CA 1.163 55.996 54.840 -0.012 0.000 0.752 545 L CB -0.540 41.513 42.059 -0.011 0.000 0.899 545 L HN 0.194 nan 8.230 nan 0.000 0.433 546 E N 0.374 120.570 120.200 -0.007 0.000 2.106 546 E HA -0.207 4.143 4.350 0.000 0.000 0.192 546 E C 2.054 178.653 176.600 -0.003 0.000 0.984 546 E CA 1.034 57.432 56.400 -0.003 0.000 0.806 546 E CB -0.128 29.573 29.700 0.002 0.000 0.750 546 E HN 0.127 nan 8.360 nan 0.000 0.458 547 L N 0.512 121.732 121.223 -0.005 0.000 2.012 547 L HA -0.116 4.225 4.340 0.000 0.000 0.210 547 L C 2.241 179.103 176.870 -0.014 0.000 1.073 547 L CA 1.595 56.431 54.840 -0.006 0.000 0.748 547 L CB -0.772 41.283 42.059 -0.007 0.000 0.891 547 L HN 0.303 nan 8.230 nan 0.000 0.431 548 I N -0.869 119.689 120.570 -0.020 0.000 2.163 548 I HA -0.338 3.832 4.170 0.000 0.000 0.240 548 I C 2.555 178.647 176.117 -0.042 0.000 1.081 548 I CA 1.339 62.621 61.300 -0.030 0.000 1.353 548 I CB -0.365 37.618 38.000 -0.028 0.000 1.054 548 I HN 0.288 nan 8.210 nan 0.000 0.407 549 K N 0.591 120.968 120.400 -0.038 0.000 2.044 549 K HA -0.264 4.056 4.320 0.000 0.000 0.210 549 K C 2.222 178.783 176.600 -0.065 0.000 1.049 549 K CA 1.582 57.838 56.287 -0.052 0.000 0.927 549 K CB -0.039 32.439 32.500 -0.037 0.000 0.713 549 K HN 0.225 nan 8.250 nan 0.000 0.443 550 Q N 0.392 120.175 119.800 -0.028 0.000 2.170 550 Q HA -0.196 4.144 4.340 0.000 0.000 0.203 550 Q C 2.082 178.061 176.000 -0.035 0.000 0.976 550 Q CA 1.392 57.194 55.803 -0.002 0.000 0.858 550 Q CB -0.222 28.545 28.738 0.048 0.000 0.907 550 Q HN 0.373 nan 8.270 nan 0.000 0.433 551 Q N 0.946 120.721 119.800 -0.042 0.000 2.119 551 Q HA -0.068 4.272 4.340 0.000 0.000 0.201 551 Q C 1.868 177.810 176.000 -0.096 0.000 0.972 551 Q CA 1.460 57.232 55.803 -0.052 0.000 0.847 551 Q CB -0.019 28.694 28.738 -0.042 0.000 0.903 551 Q HN 0.291 nan 8.270 nan 0.000 0.433 552 R N -0.663 119.766 120.500 -0.117 0.000 2.092 552 R HA -0.036 4.305 4.340 0.000 0.000 0.231 552 R C 2.329 178.493 176.300 -0.228 0.000 1.119 552 R CA 1.306 57.310 56.100 -0.160 0.000 0.970 552 R CB -0.316 29.897 30.300 -0.146 0.000 0.864 552 R HN 0.254 nan 8.270 nan 0.000 0.440 553 L N 0.351 121.419 121.223 -0.259 0.000 2.072 553 L HA -0.111 4.229 4.340 0.000 0.000 0.205 553 L C 2.094 178.776 176.870 -0.313 0.000 1.079 553 L CA 0.932 55.535 54.840 -0.394 0.000 0.752 553 L CB -0.416 41.235 42.059 -0.680 0.000 0.906 553 L HN 0.181 nan 8.230 nan 0.000 0.436 554 N N 0.495 119.097 118.700 -0.162 0.000 2.289 554 N HA -0.174 4.566 4.740 0.000 0.000 0.184 554 N C 1.875 177.348 175.510 -0.062 0.000 1.016 554 N CA 1.135 54.170 53.050 -0.025 0.000 0.872 554 N CB 0.067 38.562 38.487 0.013 0.000 0.973 554 N HN 0.109 nan 8.380 nan 0.000 0.433 555 R N -0.432 119.985 120.500 -0.139 0.000 2.115 555 R HA 0.077 4.417 4.340 0.000 0.000 0.230 555 R C 1.931 178.088 176.300 -0.238 0.000 1.111 555 R CA 0.876 56.879 56.100 -0.162 0.000 0.976 555 R CB -0.146 30.038 30.300 -0.194 0.000 0.870 555 R HN 0.282 nan 8.270 nan 0.000 0.445 556 L N -0.348 120.665 121.223 -0.350 0.000 2.156 556 L HA -0.083 4.257 4.340 0.000 0.000 0.208 556 L C 2.107 178.931 176.870 -0.076 0.000 1.095 556 L CA 0.584 55.157 54.840 -0.446 0.000 0.770 556 L CB -0.432 41.276 42.059 -0.586 0.000 0.914 556 L HN 0.007 nan 8.230 nan 0.000 0.439 557 V N 0.473 120.404 119.914 0.029 0.000 2.392 557 V HA -0.306 3.814 4.120 0.000 0.000 0.249 557 V C 2.547 178.765 176.094 0.206 0.000 1.059 557 V CA 2.134 64.562 62.300 0.213 0.000 1.051 557 V CB -0.460 31.496 31.823 0.222 0.000 0.658 557 V HN 0.545 nan 8.190 nan 0.000 0.455 558 E N -0.181 120.086 120.200 0.111 0.000 2.072 558 E HA 0.118 4.468 4.350 0.000 0.000 0.190 558 E C 1.272 177.994 176.600 0.204 0.000 0.982 558 E CA 0.860 57.332 56.400 0.119 0.000 0.803 558 E CB -0.000 29.738 29.700 0.063 0.000 0.755 558 E HN 0.594 nan 8.360 nan 0.000 0.453 559 G N -0.787 108.114 108.800 0.167 0.000 2.782 559 G HA2 -0.208 3.752 3.960 0.000 0.000 0.228 559 G HA3 -0.208 3.752 3.960 0.000 0.000 0.228 559 G C -0.421 174.513 174.900 0.057 0.000 1.372 559 G CA -0.193 45.055 45.100 0.246 0.000 0.862 559 G HN 0.315 nan 8.290 nan 0.000 0.547 560 T N -0.939 113.414 114.554 -0.335 0.000 2.956 560 T HA 0.467 4.817 4.350 0.000 0.000 0.312 560 T C -0.444 173.550 174.700 -1.176 0.000 1.151 560 T CA 0.257 62.019 62.100 -0.563 0.000 1.024 560 T CB 1.852 70.495 68.868 -0.376 0.000 1.140 560 T HN 1.484 nan 8.240 nan 0.000 0.473 561 C N 4.453 123.305 119.300 -0.746 0.000 2.394 561 C HA 0.723 5.183 4.460 0.000 0.000 0.362 561 C C -0.576 174.058 174.990 -0.594 0.000 1.268 561 C CA -0.569 58.192 59.018 -0.429 0.000 1.828 561 C CB -2.099 25.643 27.740 0.004 0.000 2.442 561 C HN 0.703 nan 8.230 nan 0.000 0.549 562 F N 3.777 123.477 119.950 -0.416 0.000 2.470 562 F HA 0.562 5.089 4.527 0.000 0.000 0.329 562 F C 0.717 176.470 175.800 -0.079 0.000 1.072 562 F CA -0.802 56.971 58.000 -0.378 0.000 0.989 562 F CB 0.828 39.322 39.000 -0.844 0.000 1.193 562 F HN 0.430 nan 8.300 nan 0.000 0.481 563 R N 1.417 122.051 120.500 0.223 0.000 2.442 563 R HA 0.179 4.519 4.340 0.000 0.000 0.291 563 R C -0.530 175.923 176.300 0.255 0.000 1.069 563 R CA -0.443 55.726 56.100 0.114 0.000 1.022 563 R CB 0.437 30.761 30.300 0.041 0.000 0.976 563 R HN 0.373 nan 8.270 nan 0.000 0.443 564 K N 3.579 124.080 120.400 0.168 0.000 2.350 564 K HA 0.153 4.473 4.320 0.000 0.000 0.279 564 K C -0.882 175.719 176.600 0.001 0.000 1.027 564 K CA 0.117 56.504 56.287 0.167 0.000 0.969 564 K CB 0.445 32.987 32.500 0.070 0.000 0.954 564 K HN 0.426 nan 8.250 nan 0.000 0.474 565 L N 4.109 125.284 121.223 -0.079 0.000 2.357 565 L HA 0.296 4.636 4.340 0.000 0.000 0.273 565 L C 0.128 176.927 176.870 -0.117 0.000 1.080 565 L CA -0.814 53.970 54.840 -0.094 0.000 0.803 565 L CB 0.816 42.792 42.059 -0.138 0.000 1.174 565 L HN 0.830 nan 8.230 nan 0.000 0.443 566 N N 0.550 119.203 118.700 -0.078 0.000 2.721 566 N HA -0.182 4.559 4.740 0.000 0.000 0.249 566 N C -0.298 175.167 175.510 -0.074 0.000 1.072 566 N CA 1.042 54.048 53.050 -0.073 0.000 0.710 566 N CB -1.095 37.341 38.487 -0.085 0.000 0.993 566 N HN 0.759 nan 8.380 nan 0.000 0.547 567 A N 0.352 123.131 122.820 -0.068 0.000 2.320 567 A HA 0.504 4.824 4.320 0.000 0.000 0.287 567 A C 0.849 178.406 177.584 -0.046 0.000 1.181 567 A CA -0.430 51.570 52.037 -0.061 0.000 0.831 567 A CB 0.723 19.684 19.000 -0.066 0.000 1.102 567 A HN 0.275 nan 8.150 nan 0.000 0.513 568 R N 1.037 121.514 120.500 -0.038 0.000 2.583 568 R HA 0.343 4.683 4.340 0.000 0.000 0.268 568 R C -0.263 176.024 176.300 -0.021 0.000 1.101 568 R CA -0.970 55.114 56.100 -0.028 0.000 1.180 568 R CB 0.326 30.611 30.300 -0.025 0.000 1.128 568 R HN 0.631 nan 8.270 nan 0.000 0.568 569 R N 1.696 122.187 120.500 -0.015 0.000 2.537 569 R HA -0.073 4.267 4.340 0.000 0.000 0.281 569 R C 0.647 176.944 176.300 -0.004 0.000 0.988 569 R CA 0.418 56.513 56.100 -0.009 0.000 1.077 569 R CB -0.460 29.836 30.300 -0.006 0.000 0.932 569 R HN 0.759 nan 8.270 nan 0.000 0.409 570 R N -0.243 120.258 120.500 0.001 0.000 3.749 570 R HA -0.237 4.104 4.340 0.000 0.000 0.476 570 R C -0.415 175.892 176.300 0.012 0.000 0.814 570 R CA 1.462 57.568 56.100 0.009 0.000 1.494 570 R CB -0.626 29.679 30.300 0.007 0.000 2.164 570 R HN 0.796 nan 8.270 nan 0.000 0.473 571 Q N 1.084 120.886 119.800 0.004 0.000 2.312 571 Q HA 0.111 4.451 4.340 0.000 0.000 0.236 571 Q C -0.558 175.455 176.000 0.022 0.000 0.965 571 Q CA -0.523 55.285 55.803 0.008 0.000 0.894 571 Q CB 0.583 29.315 28.738 -0.009 0.000 1.225 571 Q HN 0.032 nan 8.270 nan 0.000 0.478 572 D N 2.109 122.537 120.400 0.046 0.000 2.533 572 D HA -0.064 4.577 4.640 0.000 0.000 0.236 572 D C 0.371 176.703 176.300 0.053 0.000 1.137 572 D CA 0.537 54.592 54.000 0.091 0.000 0.867 572 D CB 0.641 41.518 40.800 0.128 0.000 1.170 572 D HN 0.206 nan 8.370 nan 0.000 0.474 573 K N 1.736 122.143 120.400 0.012 0.000 2.374 573 K HA 0.144 4.465 4.320 0.000 0.000 0.196 573 K C -0.067 176.238 176.600 -0.492 0.000 1.023 573 K CA -0.037 56.102 56.287 -0.246 0.000 1.103 573 K CB 0.264 32.530 32.500 -0.390 0.000 0.848 573 K HN 0.303 nan 8.250 nan 0.000 0.528 574 F N 0.395 120.453 119.950 0.180 0.000 2.611 574 F HA 0.535 5.062 4.527 0.000 0.000 0.324 574 F C -0.194 175.835 175.800 0.383 0.000 1.061 574 F CA -1.189 56.950 58.000 0.232 0.000 0.954 574 F CB 1.500 40.589 39.000 0.148 0.000 1.301 574 F HN -0.066 nan 8.300 nan 0.000 0.482 575 W N 0.832 122.323 121.300 0.318 0.000 3.137 575 W HA 0.582 5.242 4.660 0.000 0.000 0.324 575 W C -2.603 174.130 176.519 0.357 0.000 1.253 575 W CA -1.649 55.863 57.345 0.277 0.000 1.183 575 W CB 0.520 30.076 29.460 0.161 0.000 1.424 575 W HN 0.577 nan 8.180 nan 0.000 0.566 576 Y N 1.331 121.775 120.300 0.240 0.000 2.468 576 Y HA 0.603 5.153 4.550 0.000 0.000 0.342 576 Y C -0.675 175.358 175.900 0.222 0.000 1.021 576 Y CA -0.643 57.525 58.100 0.113 0.000 1.079 576 Y CB 1.949 40.481 38.460 0.121 0.000 1.226 576 Y HN 0.791 nan 8.280 nan 0.000 0.460 577 C N 7.439 126.698 119.300 -0.068 0.000 2.481 577 C HA 0.806 5.267 4.460 0.000 0.000 0.324 577 C C -1.389 173.878 174.990 0.461 0.000 1.170 577 C CA -0.520 58.677 59.018 0.298 0.000 1.361 577 C CB 0.125 27.928 27.740 0.106 0.000 1.977 577 C HN 0.998 nan 8.230 nan 0.000 0.459 578 R N 4.603 125.452 120.500 0.582 0.000 2.698 578 R HA 0.719 5.059 4.340 0.000 0.000 0.275 578 R C -1.815 174.810 176.300 0.543 0.000 1.001 578 R CA -0.883 55.534 56.100 0.529 0.000 0.896 578 R CB 1.291 31.827 30.300 0.394 0.000 1.218 578 R HN 0.534 nan 8.270 nan 0.000 0.462 579 L N 2.360 123.840 121.223 0.429 0.000 2.397 579 L HA 0.247 4.587 4.340 0.000 0.000 0.271 579 L C 0.054 177.198 176.870 0.458 0.000 1.148 579 L CA 0.471 55.544 54.840 0.388 0.000 0.825 579 L CB 1.441 43.620 42.059 0.200 0.000 1.117 579 L HN 0.909 nan 8.230 nan 0.000 0.456 580 S N 4.290 120.229 115.700 0.398 0.000 2.573 580 S HA 0.201 4.671 4.470 0.000 0.000 0.277 580 S C -1.824 172.746 174.600 -0.049 0.000 1.346 580 S CA -0.666 57.586 58.200 0.087 0.000 1.034 580 S CB 0.100 63.413 63.200 0.188 0.000 0.879 580 S HN 0.651 nan 8.310 nan 0.000 0.528 581 P HA -0.115 nan 4.420 nan 0.000 0.219 581 P C 0.820 177.952 177.300 -0.279 0.000 1.146 581 P CA 1.098 64.078 63.100 -0.201 0.000 0.808 581 P CB -0.198 31.362 31.700 -0.233 0.000 0.779 582 N N -1.674 116.898 118.700 -0.213 0.000 2.322 582 N HA -0.069 4.671 4.740 0.000 0.000 0.194 582 N C -0.062 175.359 175.510 -0.148 0.000 1.126 582 N CA 0.039 52.938 53.050 -0.251 0.000 0.845 582 N CB -1.221 37.200 38.487 -0.111 0.000 0.976 582 N HN 0.320 nan 8.380 nan 0.000 0.475 583 H N -1.386 117.692 119.070 0.015 0.000 3.211 583 H HA -0.107 4.449 4.556 0.000 0.000 0.240 583 H C 0.714 176.065 175.328 0.039 0.000 1.148 583 H CA 0.880 56.944 56.048 0.027 0.000 1.160 583 H CB -0.672 29.093 29.762 0.006 0.000 1.232 583 H HN 0.147 nan 8.280 nan 0.000 0.321 584 K N 0.715 121.198 120.400 0.139 0.000 2.284 584 K HA 0.272 4.592 4.320 0.000 0.000 0.198 584 K C 0.669 177.325 176.600 0.093 0.000 1.048 584 K CA 0.837 57.182 56.287 0.097 0.000 0.987 584 K CB 0.964 33.501 32.500 0.062 0.000 0.800 584 K HN 0.166 nan 8.250 nan 0.000 0.486 585 V N 1.600 121.585 119.914 0.120 0.000 2.686 585 V HA 0.338 4.458 4.120 0.000 0.000 0.306 585 V C -1.336 174.859 176.094 0.169 0.000 1.065 585 V CA -0.965 61.378 62.300 0.073 0.000 0.894 585 V CB 1.802 33.585 31.823 -0.068 0.000 1.004 585 V HN 0.012 nan 8.190 nan 0.000 0.424 586 L N 7.452 128.778 121.223 0.172 0.000 2.315 586 L HA 0.490 4.830 4.340 0.000 0.000 0.283 586 L C 0.098 177.152 176.870 0.308 0.000 1.089 586 L CA -0.237 54.794 54.840 0.320 0.000 0.833 586 L CB 0.185 42.443 42.059 0.331 0.000 1.170 586 L HN 0.638 nan 8.230 nan 0.000 0.442 587 H N 4.082 123.385 119.070 0.387 0.000 2.467 587 H HA 0.464 5.020 4.556 0.000 0.000 0.331 587 H C -1.009 174.597 175.328 0.465 0.000 1.120 587 H CA -0.328 55.918 56.048 0.330 0.000 1.270 587 H CB 1.768 31.700 29.762 0.283 0.000 1.466 587 H HN 0.545 nan 8.280 nan 0.000 0.504 588 Y N -0.994 119.523 120.300 0.362 0.000 2.624 588 Y HA 0.610 5.160 4.550 0.000 0.000 0.334 588 Y C -0.830 175.263 175.900 0.321 0.000 1.155 588 Y CA -1.056 57.279 58.100 0.393 0.000 1.046 588 Y CB 1.371 40.111 38.460 0.467 0.000 1.316 588 Y HN 0.858 nan 8.280 nan 0.000 0.457 589 G N 1.001 110.086 108.800 0.475 0.000 2.519 589 G HA2 0.405 4.365 3.960 0.000 0.000 0.292 589 G HA3 0.405 4.365 3.960 0.000 0.000 0.292 589 G C -2.219 172.924 174.900 0.405 0.000 1.507 589 G CA -1.063 44.204 45.100 0.279 0.000 0.806 589 G HN 0.592 nan 8.290 nan 0.000 0.523 590 D N -0.268 120.299 120.400 0.279 0.000 2.339 590 D HA 0.626 5.266 4.640 0.000 0.000 0.245 590 D C 0.196 176.654 176.300 0.263 0.000 1.115 590 D CA 0.365 54.542 54.000 0.294 0.000 0.917 590 D CB 1.533 42.432 40.800 0.165 0.000 1.192 590 D HN 0.287 nan 8.370 nan 0.000 0.428 591 L N 0.888 122.291 121.223 0.301 0.000 2.445 591 L HA 0.237 4.577 4.340 0.000 0.000 0.262 591 L C 1.265 178.301 176.870 0.276 0.000 0.974 591 L CA -0.650 54.334 54.840 0.241 0.000 0.822 591 L CB 2.579 44.777 42.059 0.231 0.000 1.339 591 L HN 0.371 nan 8.230 nan 0.000 0.409 592 E N 1.193 121.507 120.200 0.189 0.000 2.152 592 E HA -0.080 4.270 4.350 0.000 0.000 0.192 592 E C -0.136 176.621 176.600 0.260 0.000 0.983 592 E CA 0.890 57.410 56.400 0.200 0.000 0.818 592 E CB 0.561 30.328 29.700 0.112 0.000 0.758 592 E HN 0.710 nan 8.360 nan 0.000 0.467 593 E N -0.948 119.306 120.200 0.089 0.000 2.446 593 E HA 0.300 4.650 4.350 0.000 0.000 0.276 593 E C -1.102 175.201 176.600 -0.494 0.000 0.969 593 E CA -0.865 55.414 56.400 -0.201 0.000 0.800 593 E CB 1.230 30.854 29.700 -0.126 0.000 1.341 593 E HN -0.134 nan 8.360 nan 0.000 0.460 594 S N 1.795 116.940 115.700 -0.925 0.000 2.498 594 S HA 0.190 4.660 4.470 0.000 0.000 0.281 594 S C -1.873 172.562 174.600 -0.276 0.000 1.265 594 S CA -1.017 56.804 58.200 -0.631 0.000 1.071 594 S CB 0.066 62.896 63.200 -0.617 0.000 0.894 594 S HN 0.382 nan 8.310 nan 0.000 0.491 595 P HA 0.219 nan 4.420 nan 0.000 0.279 595 P C -0.026 177.213 177.300 -0.102 0.000 1.239 595 P CA -0.398 62.625 63.100 -0.128 0.000 0.789 595 P CB 0.887 32.491 31.700 -0.160 0.000 0.933 596 Q N 1.355 121.102 119.800 -0.089 0.000 2.250 596 Q HA 0.118 4.458 4.340 0.000 0.000 0.200 596 Q C 1.289 177.251 176.000 -0.064 0.000 0.941 596 Q CA 0.862 56.625 55.803 -0.067 0.000 0.872 596 Q CB -0.134 28.571 28.738 -0.055 0.000 0.965 596 Q HN 0.627 nan 8.270 nan 0.000 0.480 597 G N 0.669 109.422 108.800 -0.078 0.000 2.642 597 G HA2 0.294 4.254 3.960 0.000 0.000 0.291 597 G HA3 0.294 4.254 3.960 0.000 0.000 0.291 597 G C -0.382 174.449 174.900 -0.115 0.000 1.345 597 G CA -0.490 44.564 45.100 -0.078 0.000 1.043 597 G HN -0.133 nan 8.290 nan 0.000 0.528 598 E N -0.564 119.570 120.200 -0.109 0.000 2.373 598 E HA 0.213 4.564 4.350 0.000 0.000 0.267 598 E C -0.284 176.183 176.600 -0.223 0.000 1.032 598 E CA -0.128 56.180 56.400 -0.152 0.000 0.889 598 E CB 1.697 31.341 29.700 -0.094 0.000 0.984 598 E HN 0.048 nan 8.360 nan 0.000 0.425 599 V N 6.036 125.726 119.914 -0.373 0.000 2.318 599 V HA 0.187 4.307 4.120 0.000 0.000 0.271 599 V C -2.084 173.831 176.094 -0.298 0.000 1.030 599 V CA -1.759 60.309 62.300 -0.387 0.000 0.844 599 V CB 0.901 32.316 31.823 -0.680 0.000 1.015 599 V HN 0.461 nan 8.190 nan 0.000 0.460 600 P HA 0.195 nan 4.420 nan 0.000 0.271 600 P C 0.555 177.758 177.300 -0.162 0.000 1.218 600 P CA -0.085 62.930 63.100 -0.141 0.000 0.780 600 P CB 0.601 32.271 31.700 -0.050 0.000 0.901 601 H N 1.006 119.999 119.070 -0.128 0.000 2.292 601 H HA -0.234 4.322 4.556 0.000 0.000 0.292 601 H C 2.046 177.203 175.328 -0.285 0.000 1.100 601 H CA 2.835 58.698 56.048 -0.310 0.000 1.238 601 H CB -1.241 28.222 29.762 -0.498 0.000 1.355 601 H HN 0.605 nan 8.280 nan 0.000 0.484 602 D N 0.068 120.452 120.400 -0.026 0.000 2.265 602 D HA -0.158 4.482 4.640 0.000 0.000 0.208 602 D C 2.125 178.449 176.300 0.040 0.000 0.977 602 D CA 1.468 55.484 54.000 0.028 0.000 0.871 602 D CB -0.701 40.116 40.800 0.028 0.000 0.925 602 D HN 0.583 nan 8.370 nan 0.000 0.485 603 S N -1.240 114.469 115.700 0.014 0.000 2.593 603 S HA 0.289 4.759 4.470 0.000 0.000 0.217 603 S C 0.698 175.322 174.600 0.040 0.000 0.966 603 S CA -0.366 57.844 58.200 0.016 0.000 0.914 603 S CB -0.275 62.917 63.200 -0.013 0.000 0.776 603 S HN 0.478 nan 8.310 nan 0.000 0.523 604 L N 2.013 123.282 121.223 0.076 0.000 2.290 604 L HA 0.354 4.694 4.340 0.000 0.000 0.284 604 L C 1.666 178.576 176.870 0.067 0.000 1.078 604 L CA -0.558 54.346 54.840 0.106 0.000 0.815 604 L CB 1.137 43.312 42.059 0.194 0.000 1.162 604 L HN 0.148 nan 8.230 nan 0.000 0.435 605 Q N 1.696 121.501 119.800 0.009 0.000 2.047 605 Q HA -0.180 4.160 4.340 0.000 0.000 0.211 605 Q C -0.028 175.902 176.000 -0.117 0.000 1.005 605 Q CA 1.786 57.561 55.803 -0.047 0.000 0.866 605 Q CB 0.261 28.959 28.738 -0.066 0.000 0.938 605 Q HN 0.573 nan 8.270 nan 0.000 0.414 606 D N -0.343 119.870 120.400 -0.310 0.000 2.228 606 D HA 0.304 4.944 4.640 0.000 0.000 0.247 606 D C -0.888 175.139 176.300 -0.454 0.000 0.995 606 D CA -0.310 53.384 54.000 -0.511 0.000 0.903 606 D CB 1.529 41.743 40.800 -0.976 0.000 1.205 606 D HN 0.059 nan 8.370 nan 0.000 0.459 607 K N 0.925 121.173 120.400 -0.253 0.000 2.259 607 K HA 0.556 4.877 4.320 0.000 0.000 0.252 607 K C -0.769 175.842 176.600 0.018 0.000 0.936 607 K CA -0.748 55.444 56.287 -0.159 0.000 0.810 607 K CB 2.438 34.832 32.500 -0.178 0.000 1.143 607 K HN 0.207 nan 8.250 nan 0.000 0.427 608 L N 4.526 125.791 121.223 0.072 0.000 2.388 608 L HA 0.431 4.772 4.340 0.000 0.000 0.267 608 L C -2.638 174.232 176.870 -0.000 0.000 0.995 608 L CA -2.156 52.684 54.840 -0.000 0.000 0.864 608 L CB 1.666 43.652 42.059 -0.121 0.000 1.216 608 L HN 0.367 nan 8.230 nan 0.000 0.430 609 P HA 0.007 nan 4.420 nan 0.000 0.263 609 P C 1.047 178.373 177.300 0.043 0.000 1.195 609 P CA -0.152 62.964 63.100 0.027 0.000 0.762 609 P CB 1.201 32.922 31.700 0.036 0.000 0.799 610 V N 3.921 123.869 119.914 0.056 0.000 2.324 610 V HA -0.331 3.789 4.120 0.000 0.000 0.250 610 V C 2.397 178.528 176.094 0.062 0.000 1.060 610 V CA 2.714 65.052 62.300 0.064 0.000 1.042 610 V CB -1.513 30.353 31.823 0.070 0.000 0.650 610 V HN 0.664 nan 8.190 nan 0.000 0.450 611 A N -0.118 122.736 122.820 0.057 0.000 2.032 611 A HA -0.276 4.044 4.320 0.000 0.000 0.221 611 A C 1.804 179.429 177.584 0.069 0.000 1.165 611 A CA 2.137 54.208 52.037 0.056 0.000 0.645 611 A CB -0.580 18.449 19.000 0.048 0.000 0.807 611 A HN 0.579 nan 8.150 nan 0.000 0.453 612 D N -0.555 119.896 120.400 0.084 0.000 2.363 612 D HA 0.107 4.747 4.640 0.000 0.000 0.220 612 D C 0.308 176.703 176.300 0.158 0.000 0.994 612 D CA 0.226 54.299 54.000 0.122 0.000 0.890 612 D CB -0.200 40.695 40.800 0.159 0.000 0.906 612 D HN 0.491 nan 8.370 nan 0.000 0.530 613 I N 1.553 122.198 120.570 0.125 0.000 2.452 613 I HA -0.022 4.148 4.170 0.000 0.000 0.287 613 I C 1.551 177.737 176.117 0.115 0.000 1.079 613 I CA -0.269 61.116 61.300 0.141 0.000 1.387 613 I CB 1.055 39.120 38.000 0.108 0.000 1.404 613 I HN -0.315 nan 8.210 nan 0.000 0.522 614 K N 5.187 125.662 120.400 0.126 0.000 2.021 614 K HA 0.294 4.614 4.320 0.000 0.000 0.205 614 K C 0.446 177.093 176.600 0.077 0.000 1.047 614 K CA 0.685 57.024 56.287 0.087 0.000 0.943 614 K CB -0.014 32.530 32.500 0.074 0.000 0.725 614 K HN 0.722 nan 8.250 nan 0.000 0.439 615 A N -0.048 122.828 122.820 0.093 0.000 2.601 615 A HA 0.551 4.871 4.320 0.000 0.000 0.291 615 A C -1.488 176.158 177.584 0.103 0.000 1.075 615 A CA -0.692 51.394 52.037 0.081 0.000 0.671 615 A CB 1.497 20.539 19.000 0.069 0.000 1.277 615 A HN -0.127 nan 8.150 nan 0.000 0.417 616 V N 1.305 121.273 119.914 0.090 0.000 2.448 616 V HA 0.642 4.762 4.120 0.000 0.000 0.295 616 V C 0.039 176.203 176.094 0.117 0.000 1.025 616 V CA -0.344 62.026 62.300 0.116 0.000 0.859 616 V CB 1.281 33.149 31.823 0.075 0.000 0.988 616 V HN 1.334 nan 8.190 nan 0.000 0.431 617 V N 2.028 122.037 119.914 0.158 0.000 3.019 617 V HA 1.022 5.142 4.120 0.000 0.000 0.317 617 V C -0.091 176.126 176.094 0.205 0.000 1.094 617 V CA -0.397 61.990 62.300 0.146 0.000 1.000 617 V CB 2.023 33.918 31.823 0.121 0.000 1.060 617 V HN 0.942 nan 8.190 nan 0.000 0.443 618 T N -1.031 113.634 114.554 0.185 0.000 2.901 618 T HA 0.839 5.189 4.350 0.000 0.000 0.293 618 T C 0.661 175.459 174.700 0.164 0.000 1.084 618 T CA 0.335 62.586 62.100 0.250 0.000 1.008 618 T CB 1.136 70.180 68.868 0.293 0.000 1.170 618 T HN 2.599 nan 8.240 nan 0.000 0.509 619 G N 2.638 111.530 108.800 0.153 0.000 2.622 619 G HA2 -0.406 3.554 3.960 0.000 0.000 0.307 619 G HA3 -0.406 3.554 3.960 0.000 0.000 0.307 619 G C 0.856 175.755 174.900 -0.002 0.000 1.226 619 G CA 0.960 46.090 45.100 0.050 0.000 0.997 619 G HN 1.373 nan 8.290 nan 0.000 0.551 620 K N 0.390 120.789 120.400 -0.003 0.000 2.280 620 K HA 0.026 4.346 4.320 0.000 0.000 0.202 620 K C 1.289 177.886 176.600 -0.006 0.000 1.047 620 K CA 1.937 58.214 56.287 -0.016 0.000 0.942 620 K CB -0.035 32.460 32.500 -0.009 0.000 0.739 620 K HN 0.407 nan 8.250 nan 0.000 0.457 621 D N 0.813 121.225 120.400 0.020 0.000 2.340 621 D HA 0.024 4.664 4.640 0.000 0.000 0.220 621 D C -0.041 176.286 176.300 0.045 0.000 1.039 621 D CA 0.144 54.164 54.000 0.033 0.000 0.866 621 D CB -0.070 40.759 40.800 0.049 0.000 0.913 621 D HN 0.193 nan 8.370 nan 0.000 0.523 622 C N 2.085 121.405 119.300 0.033 0.000 2.585 622 C HA 0.099 4.559 4.460 0.000 0.000 0.406 622 C C -0.699 174.314 174.990 0.038 0.000 1.312 622 C CA -1.290 57.766 59.018 0.063 0.000 1.924 622 C CB 1.259 28.982 27.740 -0.028 0.000 2.578 622 C HN 0.179 nan 8.230 nan 0.000 0.580 623 P HA -0.184 nan 4.420 nan 0.000 0.216 623 P C 1.353 178.708 177.300 0.092 0.000 1.150 623 P CA 1.626 64.776 63.100 0.083 0.000 0.843 623 P CB -0.247 31.498 31.700 0.075 0.000 0.787 624 H N -2.308 116.747 119.070 -0.026 0.000 2.546 624 H HA 0.117 4.673 4.556 0.000 0.000 0.277 624 H C 1.268 176.585 175.328 -0.019 0.000 1.004 624 H CA 0.814 56.842 56.048 -0.034 0.000 1.231 624 H CB -0.869 28.861 29.762 -0.055 0.000 1.382 624 H HN 0.105 nan 8.280 nan 0.000 0.580 625 M N 0.720 120.148 119.600 -0.286 0.000 2.502 625 M HA 0.111 4.591 4.480 0.000 0.000 0.243 625 M C 1.008 177.252 176.300 -0.094 0.000 1.130 625 M CA 0.431 55.600 55.300 -0.218 0.000 1.055 625 M CB 0.046 32.495 32.600 -0.252 0.000 1.457 625 M HN 0.212 nan 8.290 nan 0.000 0.488 626 K N 0.169 120.536 120.400 -0.054 0.000 2.387 626 K HA 0.124 4.444 4.320 0.000 0.000 0.198 626 K C 0.071 176.662 176.600 -0.016 0.000 1.022 626 K CA -0.146 56.125 56.287 -0.026 0.000 1.128 626 K CB 0.578 33.070 32.500 -0.013 0.000 0.853 626 K HN 0.158 nan 8.250 nan 0.000 0.523 627 E N 1.518 121.711 120.200 -0.013 0.000 2.414 627 E HA -0.027 4.323 4.350 0.000 0.000 0.263 627 E C 0.675 177.268 176.600 -0.011 0.000 1.000 627 E CA 0.409 56.805 56.400 -0.008 0.000 0.914 627 E CB 0.837 30.537 29.700 -0.001 0.000 0.948 627 E HN -0.018 nan 8.360 nan 0.000 0.444 628 K N 1.219 121.613 120.400 -0.010 0.000 2.367 628 K HA 0.166 4.486 4.320 0.000 0.000 0.195 628 K C 0.963 177.558 176.600 -0.010 0.000 1.060 628 K CA 0.221 56.502 56.287 -0.010 0.000 1.022 628 K CB 1.050 33.544 32.500 -0.010 0.000 0.894 628 K HN 0.526 nan 8.250 nan 0.000 0.540 629 G N 0.098 108.892 108.800 -0.010 0.000 3.310 629 G HA2 0.372 4.333 3.960 0.000 0.000 0.176 629 G HA3 0.372 4.333 3.960 0.000 0.000 0.176 629 G C 0.790 175.684 174.900 -0.010 0.000 1.307 629 G CA 0.242 45.336 45.100 -0.010 0.000 0.935 629 G HN 0.035 nan 8.290 nan 0.000 0.628 630 A N -0.715 122.098 122.820 -0.010 0.000 2.121 630 A HA 0.210 4.530 4.320 0.000 0.000 0.218 630 A C 2.073 179.650 177.584 -0.011 0.000 1.154 630 A CA 0.787 52.818 52.037 -0.010 0.000 0.679 630 A CB -0.423 18.570 19.000 -0.011 0.000 0.795 630 A HN 0.329 nan 8.150 nan 0.000 0.458 631 L N 0.016 121.233 121.223 -0.011 0.000 2.592 631 L HA 0.059 4.399 4.340 0.000 0.000 0.227 631 L C 0.839 177.707 176.870 -0.002 0.000 1.127 631 L CA -0.207 54.627 54.840 -0.009 0.000 0.884 631 L CB -0.346 41.706 42.059 -0.012 0.000 1.065 631 L HN 0.402 nan 8.230 nan 0.000 0.457 632 K N 0.851 121.248 120.400 -0.005 0.000 2.469 632 K HA 0.086 4.406 4.320 0.000 0.000 0.274 632 K C -0.324 176.273 176.600 -0.004 0.000 0.983 632 K CA -0.167 56.116 56.287 -0.007 0.000 0.974 632 K CB 0.659 33.153 32.500 -0.010 0.000 0.913 632 K HN -0.013 nan 8.250 nan 0.000 0.493 633 Q N 2.116 121.911 119.800 -0.009 0.000 2.227 633 Q HA 0.119 4.459 4.340 0.000 0.000 0.245 633 Q C -0.665 175.328 176.000 -0.011 0.000 0.926 633 Q CA -0.654 55.146 55.803 -0.005 0.000 0.895 633 Q CB 1.149 29.879 28.738 -0.014 0.000 1.230 633 Q HN 0.687 nan 8.270 nan 0.000 0.450 634 N N 0.949 119.647 118.700 -0.004 0.000 2.458 634 N HA -0.063 4.677 4.740 0.000 0.000 0.258 634 N C 0.684 176.186 175.510 -0.014 0.000 1.219 634 N CA -0.025 53.021 53.050 -0.007 0.000 0.902 634 N CB 0.493 38.980 38.487 -0.001 0.000 1.076 634 N HN 0.402 nan 8.380 nan 0.000 0.455 635 K N -0.156 120.234 120.400 -0.017 0.000 2.209 635 K HA -0.235 4.085 4.320 0.000 0.000 0.204 635 K C 1.655 178.241 176.600 -0.023 0.000 1.048 635 K CA 1.173 57.447 56.287 -0.023 0.000 0.940 635 K CB -0.120 32.368 32.500 -0.020 0.000 0.729 635 K HN 0.544 nan 8.250 nan 0.000 0.451 636 E N 1.164 121.354 120.200 -0.016 0.000 2.273 636 E HA -0.133 4.218 4.350 0.000 0.000 0.198 636 E C 1.550 178.139 176.600 -0.018 0.000 1.002 636 E CA 1.285 57.675 56.400 -0.015 0.000 0.828 636 E CB -0.457 29.239 29.700 -0.007 0.000 0.747 636 E HN 0.367 nan 8.360 nan 0.000 0.491 637 V N 0.598 120.504 119.914 -0.015 0.000 3.621 637 V HA 0.219 4.339 4.120 0.000 0.000 0.285 637 V C 1.994 178.074 176.094 -0.024 0.000 1.346 637 V CA 0.483 62.780 62.300 -0.006 0.000 1.104 637 V CB 0.236 32.072 31.823 0.021 0.000 0.913 637 V HN 0.496 nan 8.190 nan 0.000 0.432 638 L N 0.565 121.762 121.223 -0.043 0.000 2.013 638 L HA -0.143 4.197 4.340 0.000 0.000 0.212 638 L C 2.342 179.165 176.870 -0.078 0.000 1.073 638 L CA 2.048 56.854 54.840 -0.056 0.000 0.753 638 L CB -0.441 41.588 42.059 -0.050 0.000 0.890 638 L HN 0.389 nan 8.230 nan 0.000 0.432 639 E N -0.170 119.956 120.200 -0.124 0.000 2.515 639 E HA -0.107 4.243 4.350 0.000 0.000 0.201 639 E C 1.890 178.197 176.600 -0.488 0.000 1.071 639 E CA 0.525 56.775 56.400 -0.251 0.000 0.880 639 E CB 0.020 29.592 29.700 -0.214 0.000 0.828 639 E HN 0.563 nan 8.360 nan 0.000 0.540 640 L N -0.496 120.592 121.223 -0.226 0.000 2.766 640 L HA 0.285 4.625 4.340 0.000 0.000 0.242 640 L C 0.700 177.744 176.870 0.290 0.000 1.136 640 L CA -0.243 54.561 54.840 -0.061 0.000 0.933 640 L CB 0.483 42.576 42.059 0.057 0.000 1.241 640 L HN -0.144 nan 8.230 nan 0.000 0.522 641 A N 1.023 123.982 122.820 0.232 0.000 2.301 641 A HA 0.662 4.982 4.320 0.000 0.000 0.312 641 A C -0.764 177.128 177.584 0.513 0.000 1.182 641 A CA -0.198 52.023 52.037 0.307 0.000 0.826 641 A CB 0.240 19.253 19.000 0.022 0.000 1.134 641 A HN 0.234 nan 8.150 nan 0.000 0.501 642 F N -0.382 119.793 119.950 0.375 0.000 2.668 642 F HA 0.825 5.352 4.527 0.000 0.000 0.309 642 F C -0.522 175.462 175.800 0.306 0.000 1.117 642 F CA -0.721 57.433 58.000 0.257 0.000 0.951 642 F CB 1.247 40.292 39.000 0.075 0.000 1.323 642 F HN 0.366 nan 8.300 nan 0.000 0.451 643 S N 1.739 117.633 115.700 0.324 0.000 2.546 643 S HA 0.678 5.148 4.470 0.000 0.000 0.274 643 S C -1.199 173.572 174.600 0.285 0.000 1.121 643 S CA -0.714 57.638 58.200 0.253 0.000 0.887 643 S CB 1.854 65.181 63.200 0.212 0.000 1.094 643 S HN 0.642 nan 8.310 nan 0.000 0.474 644 I N 2.941 123.687 120.570 0.295 0.000 2.330 644 I HA 0.343 4.513 4.170 0.000 0.000 0.289 644 I C -0.860 175.420 176.117 0.270 0.000 1.001 644 I CA -0.557 60.901 61.300 0.263 0.000 1.193 644 I CB 0.895 39.055 38.000 0.268 0.000 1.345 644 I HN 0.344 nan 8.210 nan 0.000 0.461 645 L N 7.903 129.260 121.223 0.223 0.000 2.276 645 L HA 0.412 4.752 4.340 0.000 0.000 0.286 645 L C -0.729 176.299 176.870 0.264 0.000 1.061 645 L CA -0.693 54.266 54.840 0.199 0.000 0.807 645 L CB 0.336 42.459 42.059 0.107 0.000 1.177 645 L HN 0.496 nan 8.230 nan 0.000 0.429 646 Y N -0.219 120.101 120.300 0.034 0.000 2.553 646 Y HA 0.471 5.021 4.550 0.000 0.000 0.347 646 Y C -0.230 175.684 175.900 0.023 0.000 1.019 646 Y CA -2.236 55.885 58.100 0.035 0.000 1.032 646 Y CB 1.004 39.491 38.460 0.046 0.000 1.284 646 Y HN 0.551 nan 8.280 nan 0.000 0.466 647 D N 1.894 122.300 120.400 0.009 0.000 2.751 647 D HA -0.229 4.411 4.640 0.000 0.000 0.233 647 D C 1.215 177.444 176.300 -0.119 0.000 1.149 647 D CA 2.330 56.287 54.000 -0.073 0.000 0.682 647 D CB -1.458 39.277 40.800 -0.109 0.000 1.068 647 D HN 1.521 nan 8.370 nan 0.000 0.429 648 S N -2.834 112.820 115.700 -0.076 0.000 3.179 648 S HA -0.351 4.119 4.470 0.000 0.000 0.318 648 S C 1.339 175.890 174.600 -0.082 0.000 1.261 648 S CA 3.132 61.297 58.200 -0.058 0.000 1.003 648 S CB -2.289 60.893 63.200 -0.031 0.000 1.094 648 S HN 1.328 nan 8.310 nan 0.000 0.661 649 N N -2.092 116.523 118.700 -0.141 0.000 1.983 649 N HA 0.430 5.171 4.740 0.000 0.000 0.234 649 N C 0.336 175.729 175.510 -0.195 0.000 1.339 649 N CA 0.824 53.792 53.050 -0.137 0.000 0.826 649 N CB 0.123 38.541 38.487 -0.116 0.000 1.156 649 N HN 0.902 nan 8.380 nan 0.000 0.468 650 C N 1.203 120.290 119.300 -0.356 0.000 2.358 650 C HA 0.849 5.309 4.460 0.000 0.000 0.354 650 C C -0.378 174.417 174.990 -0.324 0.000 1.183 650 C CA -0.652 58.071 59.018 -0.492 0.000 2.150 650 C CB 1.021 28.150 27.740 -1.019 0.000 2.361 650 C HN 0.712 nan 8.230 nan 0.000 0.535 651 Q N 0.726 120.468 119.800 -0.097 0.000 2.397 651 Q HA 0.646 4.986 4.340 0.000 0.000 0.275 651 Q C -1.314 174.773 176.000 0.145 0.000 1.090 651 Q CA -0.299 55.559 55.803 0.091 0.000 0.809 651 Q CB 1.723 30.462 28.738 0.002 0.000 1.362 651 Q HN 0.583 nan 8.270 nan 0.000 0.431 652 L N 2.476 123.761 121.223 0.103 0.000 2.265 652 L HA 0.468 4.808 4.340 0.000 0.000 0.289 652 L C -0.772 175.916 176.870 -0.303 0.000 1.033 652 L CA -0.684 53.995 54.840 -0.269 0.000 0.814 652 L CB 0.841 42.708 42.059 -0.321 0.000 1.203 652 L HN 0.600 nan 8.230 nan 0.000 0.423 653 N N 3.604 121.953 118.700 -0.585 0.000 2.456 653 N HA 0.555 5.295 4.740 0.000 0.000 0.288 653 N C -1.079 173.921 175.510 -0.850 0.000 1.059 653 N CA -0.081 52.543 53.050 -0.709 0.000 0.946 653 N CB 1.560 39.431 38.487 -1.027 0.000 1.150 653 N HN 0.174 nan 8.380 nan 0.000 0.479 654 F N 1.085 120.536 119.950 -0.832 0.000 2.576 654 F HA 0.531 5.058 4.527 0.000 0.000 0.313 654 F C -0.023 175.566 175.800 -0.352 0.000 1.078 654 F CA -0.827 56.687 58.000 -0.810 0.000 0.921 654 F CB 1.623 39.551 39.000 -1.787 0.000 1.232 654 F HN 0.092 nan 8.300 nan 0.000 0.459 655 I N 2.438 123.073 120.570 0.108 0.000 2.410 655 I HA 0.426 4.596 4.170 0.000 0.000 0.286 655 I C 0.104 176.450 176.117 0.382 0.000 1.009 655 I CA -0.773 60.676 61.300 0.247 0.000 1.111 655 I CB 1.056 39.183 38.000 0.212 0.000 1.262 655 I HN 0.702 nan 8.210 nan 0.000 0.443 656 A N 8.958 132.067 122.820 0.482 0.000 2.445 656 A HA 0.412 4.732 4.320 0.000 0.000 0.242 656 A C -1.453 176.304 177.584 0.290 0.000 1.075 656 A CA -0.747 51.611 52.037 0.535 0.000 0.777 656 A CB -0.147 19.227 19.000 0.625 0.000 1.013 656 A HN 0.544 nan 8.150 nan 0.000 0.493 657 P HA -0.027 nan 4.420 nan 0.000 0.220 657 P C -0.199 177.169 177.300 0.113 0.000 1.148 657 P CA 1.901 65.065 63.100 0.106 0.000 0.803 657 P CB -0.043 31.673 31.700 0.026 0.000 0.782 658 D N -3.759 116.725 120.400 0.139 0.000 2.713 658 D HA 0.081 4.721 4.640 0.000 0.000 0.306 658 D C 0.676 177.050 176.300 0.122 0.000 1.299 658 D CA -0.906 53.163 54.000 0.114 0.000 0.823 658 D CB 0.343 41.219 40.800 0.127 0.000 1.353 658 D HN -0.156 nan 8.370 nan 0.000 0.447 659 K N -0.738 119.655 120.400 -0.012 0.000 2.217 659 K HA -0.107 4.213 4.320 0.000 0.000 0.202 659 K C 1.012 177.593 176.600 -0.032 0.000 1.051 659 K CA 0.887 57.133 56.287 -0.069 0.000 0.952 659 K CB -0.371 31.992 32.500 -0.228 0.000 0.736 659 K HN 0.410 nan 8.250 nan 0.000 0.453 660 H N 1.222 120.366 119.070 0.124 0.000 2.363 660 H HA 0.040 4.596 4.556 0.000 0.000 0.301 660 H C 1.849 177.243 175.328 0.110 0.000 1.074 660 H CA 1.066 57.169 56.048 0.092 0.000 1.354 660 H CB 0.124 29.918 29.762 0.052 0.000 1.397 660 H HN 0.296 nan 8.280 nan 0.000 0.516 661 E N 0.827 121.183 120.200 0.259 0.000 2.072 661 E HA -0.164 4.186 4.350 0.000 0.000 0.191 661 E C 2.138 178.955 176.600 0.361 0.000 0.985 661 E CA 0.496 57.060 56.400 0.273 0.000 0.801 661 E CB -0.699 29.125 29.700 0.207 0.000 0.750 661 E HN 0.504 nan 8.360 nan 0.000 0.452 662 Y N 1.096 121.523 120.300 0.213 0.000 2.069 662 Y HA -0.366 4.185 4.550 0.000 0.000 0.278 662 Y C 2.790 178.694 175.900 0.007 0.000 1.175 662 Y CA 2.225 60.416 58.100 0.151 0.000 1.134 662 Y CB -0.480 38.050 38.460 0.117 0.000 0.965 662 Y HN 0.208 nan 8.280 nan 0.000 0.498 663 C N 0.307 119.649 119.300 0.070 0.000 2.429 663 C HA -0.177 4.283 4.460 0.000 0.000 0.277 663 C C 2.597 177.497 174.990 -0.150 0.000 1.262 663 C CA 1.264 60.245 59.018 -0.061 0.000 1.733 663 C CB -1.608 26.158 27.740 0.044 0.000 2.010 663 C HN 0.686 nan 8.230 nan 0.000 0.483 664 I N -0.450 120.068 120.570 -0.087 0.000 2.151 664 I HA -0.258 3.912 4.170 0.000 0.000 0.243 664 I C 2.448 178.295 176.117 -0.450 0.000 1.080 664 I CA 2.415 63.583 61.300 -0.220 0.000 1.339 664 I CB -0.461 37.436 38.000 -0.171 0.000 1.039 664 I HN 0.482 nan 8.210 nan 0.000 0.409 665 W N 0.744 121.823 121.300 -0.367 0.000 2.407 665 W HA -0.169 4.491 4.660 0.000 0.000 0.305 665 W C 3.083 179.167 176.519 -0.726 0.000 1.196 665 W CA 1.958 58.949 57.345 -0.590 0.000 1.311 665 W CB -1.113 27.812 29.460 -0.891 0.000 1.135 665 W HN 0.198 nan 8.180 nan 0.000 0.514 666 T N -2.399 111.739 114.554 -0.693 0.000 2.746 666 T HA -0.238 4.112 4.350 0.000 0.000 0.267 666 T C 1.394 175.886 174.700 -0.347 0.000 1.039 666 T CA 1.728 63.479 62.100 -0.581 0.000 1.142 666 T CB -0.721 67.739 68.868 -0.681 0.000 0.866 666 T HN 0.008 nan 8.240 nan 0.000 0.444 667 D N 1.750 121.970 120.400 -0.300 0.000 2.117 667 D HA 0.030 4.671 4.640 0.000 0.000 0.197 667 D C 2.448 178.608 176.300 -0.234 0.000 0.987 667 D CA 1.440 55.310 54.000 -0.216 0.000 0.829 667 D CB -0.907 39.789 40.800 -0.174 0.000 0.961 667 D HN 0.483 nan 8.370 nan 0.000 0.460 668 G N 0.149 108.760 108.800 -0.314 0.000 2.418 668 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 668 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 668 G C 1.726 176.463 174.900 -0.272 0.000 1.158 668 G CA 0.614 45.509 45.100 -0.341 0.000 0.771 668 G HN 0.338 nan 8.290 nan 0.000 0.545 669 L N 0.276 121.349 121.223 -0.250 0.000 2.156 669 L HA -0.005 4.335 4.340 0.000 0.000 0.208 669 L C 2.673 179.474 176.870 -0.115 0.000 1.095 669 L CA 0.468 55.219 54.840 -0.148 0.000 0.770 669 L CB -0.352 41.640 42.059 -0.112 0.000 0.914 669 L HN 0.086 nan 8.230 nan 0.000 0.439 670 N N 0.513 119.133 118.700 -0.133 0.000 2.104 670 N HA -0.176 4.564 4.740 0.000 0.000 0.190 670 N C 1.882 177.341 175.510 -0.086 0.000 1.024 670 N CA 1.649 54.641 53.050 -0.096 0.000 0.853 670 N CB -0.273 38.154 38.487 -0.099 0.000 1.008 670 N HN 0.324 nan 8.380 nan 0.000 0.424 671 A N 0.578 123.331 122.820 -0.112 0.000 1.898 671 A HA -0.064 4.256 4.320 0.000 0.000 0.216 671 A C 2.173 179.702 177.584 -0.093 0.000 1.181 671 A CA 0.853 52.827 52.037 -0.105 0.000 0.620 671 A CB -0.662 18.256 19.000 -0.138 0.000 0.819 671 A HN 0.208 nan 8.150 nan 0.000 0.442 672 L N -0.918 120.243 121.223 -0.104 0.000 2.191 672 L HA -0.023 4.317 4.340 0.000 0.000 0.212 672 L C 1.690 178.542 176.870 -0.030 0.000 1.103 672 L CA 1.443 56.242 54.840 -0.070 0.000 0.769 672 L CB -0.311 41.706 42.059 -0.069 0.000 0.908 672 L HN 0.421 nan 8.230 nan 0.000 0.438 673 L N -3.515 117.690 121.223 -0.030 0.000 2.739 673 L HA 0.396 4.736 4.340 0.000 0.000 0.196 673 L C 1.925 178.787 176.870 -0.013 0.000 1.405 673 L CA 0.293 55.126 54.840 -0.010 0.000 2.722 673 L CB -1.258 40.799 42.059 -0.003 0.000 2.563 673 L HN 0.021 nan 8.230 nan 0.000 1.005 674 G N -0.383 108.409 108.800 -0.014 0.000 2.707 674 G HA2 0.075 4.035 3.960 0.000 0.000 0.204 674 G HA3 0.075 4.035 3.960 0.000 0.000 0.204 674 G C 0.111 174.997 174.900 -0.024 0.000 1.435 674 G CA 0.590 45.681 45.100 -0.014 0.000 0.890 674 G HN 0.335 nan 8.290 nan 0.000 0.552 675 K N 0.000 120.382 120.400 -0.031 0.000 2.780 675 K HA 0.000 4.320 4.320 0.000 0.000 0.191 675 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 675 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 675 K HN 0.000 nan 8.250 nan 0.000 0.543