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 1avx_1_B DATA FIRST_RESID 501 DATA SEQUENCE DFVLDNEGNP LENGGTYYIL SDITAFGGIR AAPTGNERcP LTVVQSRNEL DATA SEQUENCE DKGIGTIISS PYRIRFIAEG HPLSLKFDSF AVIMLcVGIP TEWSVVEDLP DATA SEQUENCE EGPAVKIGEN KDAMDGWFRL ERVSDDEFNN YKLVFcPQXX XXXKcGDIGI DATA SEQUENCE SIDHDDGTRR LVVSKNKPLV VQFQKLD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 501 D HA 0.000 nan 4.640 nan 0.000 0.175 501 D C 0.000 176.388 176.300 0.146 0.000 2.045 501 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 501 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 502 F N 0.347 120.334 119.950 0.062 0.000 2.459 502 F HA 0.312 4.839 4.527 0.000 0.000 0.346 502 F C 0.904 176.739 175.800 0.058 0.000 1.128 502 F CA -0.659 57.369 58.000 0.047 0.000 1.268 502 F CB 0.515 39.506 39.000 -0.016 0.000 1.161 502 F HN -0.024 nan 8.300 nan 0.000 0.583 503 V N 4.811 124.831 119.914 0.176 0.000 2.488 503 V HA 0.141 4.261 4.120 0.000 0.000 0.277 503 V C 0.330 176.421 176.094 -0.006 0.000 1.046 503 V CA -0.563 61.726 62.300 -0.018 0.000 0.986 503 V CB 0.650 32.194 31.823 -0.465 0.000 0.989 503 V HN 0.425 nan 8.190 nan 0.000 0.475 504 L N 5.183 126.527 121.223 0.201 0.000 2.312 504 L HA 0.448 4.788 4.340 0.000 0.000 0.281 504 L C 0.497 177.481 176.870 0.190 0.000 1.070 504 L CA -0.649 54.289 54.840 0.164 0.000 0.805 504 L CB 1.409 43.596 42.059 0.214 0.000 1.174 504 L HN 0.749 nan 8.230 nan 0.000 0.434 505 D N 2.161 122.634 120.400 0.123 0.000 2.377 505 D HA -0.062 4.578 4.640 0.000 0.000 0.245 505 D C 0.790 177.216 176.300 0.210 0.000 1.196 505 D CA -0.449 53.673 54.000 0.203 0.000 0.962 505 D CB 0.605 41.549 40.800 0.239 0.000 1.127 505 D HN 0.592 nan 8.370 nan 0.000 0.471 506 N N 0.146 118.970 118.700 0.206 0.000 2.348 506 N HA -0.245 4.495 4.740 0.000 0.000 0.185 506 N C 0.414 175.997 175.510 0.122 0.000 1.019 506 N CA 1.120 54.259 53.050 0.148 0.000 0.880 506 N CB -0.597 37.950 38.487 0.100 0.000 0.965 506 N HN 0.619 nan 8.380 nan 0.000 0.437 507 E N -0.437 119.836 120.200 0.121 0.000 2.311 507 E HA 0.223 4.573 4.350 0.000 0.000 0.198 507 E C 0.609 177.259 176.600 0.084 0.000 1.115 507 E CA 0.050 56.505 56.400 0.092 0.000 1.140 507 E CB -0.512 29.236 29.700 0.081 0.000 1.204 507 E HN 0.523 nan 8.360 nan 0.000 0.446 508 G N 1.665 110.524 108.800 0.099 0.000 2.205 508 G HA2 -0.301 3.659 3.960 0.000 0.000 0.269 508 G HA3 -0.301 3.659 3.960 0.000 0.000 0.269 508 G C 0.167 175.100 174.900 0.056 0.000 0.977 508 G CA 0.359 45.509 45.100 0.084 0.000 0.652 508 G HN 0.269 nan 8.290 nan 0.000 0.539 509 N N 1.345 120.076 118.700 0.051 0.000 2.509 509 N HA 0.515 5.255 4.740 0.000 0.000 0.287 509 N C -2.314 173.177 175.510 -0.032 0.000 1.121 509 N CA -1.756 51.294 53.050 -0.000 0.000 0.977 509 N CB 1.518 40.016 38.487 0.019 0.000 1.167 509 N HN 0.115 nan 8.380 nan 0.000 0.476 510 P HA 0.113 nan 4.420 nan 0.000 0.272 510 P C -0.278 176.928 177.300 -0.156 0.000 1.230 510 P CA -0.133 62.826 63.100 -0.236 0.000 0.788 510 P CB 0.845 32.187 31.700 -0.595 0.000 0.949 511 L N 1.501 122.598 121.223 -0.210 0.000 2.331 511 L HA 0.231 4.571 4.340 0.000 0.000 0.278 511 L C 1.050 177.935 176.870 0.024 0.000 1.106 511 L CA -0.223 54.428 54.840 -0.316 0.000 0.824 511 L CB -0.189 41.387 42.059 -0.804 0.000 1.142 511 L HN 0.314 nan 8.230 nan 0.000 0.443 512 E N 2.275 122.633 120.200 0.264 0.000 2.344 512 E HA 0.010 4.360 4.350 0.000 0.000 0.270 512 E C -0.115 176.484 176.600 -0.001 0.000 1.021 512 E CA -0.401 56.106 56.400 0.179 0.000 0.887 512 E CB 0.628 30.419 29.700 0.153 0.000 0.997 512 E HN 0.335 nan 8.360 nan 0.000 0.429 513 N N 2.148 120.758 118.700 -0.149 0.000 2.406 513 N HA 0.060 4.800 4.740 0.000 0.000 0.265 513 N C 0.329 175.769 175.510 -0.118 0.000 1.203 513 N CA 0.912 53.864 53.050 -0.162 0.000 0.945 513 N CB 0.304 38.659 38.487 -0.219 0.000 1.165 513 N HN 0.711 nan 8.380 nan 0.000 0.485 514 G N 1.539 110.293 108.800 -0.076 0.000 2.168 514 G HA2 -0.141 3.819 3.960 0.000 0.000 0.197 514 G HA3 -0.141 3.819 3.960 0.000 0.000 0.197 514 G C 0.469 175.352 174.900 -0.027 0.000 0.997 514 G CA -0.103 44.963 45.100 -0.056 0.000 0.658 514 G HN 0.885 nan 8.290 nan 0.000 0.513 515 G N -0.940 107.886 108.800 0.043 0.000 2.535 515 G HA2 0.589 4.549 3.960 0.000 0.000 0.282 515 G HA3 0.589 4.549 3.960 0.000 0.000 0.282 515 G C -0.260 174.616 174.900 -0.039 0.000 1.350 515 G CA 0.476 45.581 45.100 0.009 0.000 1.039 515 G HN 0.625 nan 8.290 nan 0.000 0.509 516 T N 0.396 114.770 114.554 -0.300 0.000 2.809 516 T HA 0.530 4.880 4.350 0.000 0.000 0.284 516 T C -1.503 172.884 174.700 -0.521 0.000 0.992 516 T CA 0.061 62.015 62.100 -0.243 0.000 0.957 516 T CB 0.713 69.469 68.868 -0.187 0.000 0.942 516 T HN 0.327 nan 8.240 nan 0.000 0.439 517 Y N 0.996 121.232 120.300 -0.106 0.000 2.536 517 Y HA 0.579 5.129 4.550 0.000 0.000 0.347 517 Y C -0.576 175.375 175.900 0.085 0.000 1.000 517 Y CA -1.431 56.635 58.100 -0.055 0.000 1.051 517 Y CB 1.178 39.648 38.460 0.018 0.000 1.259 517 Y HN 0.474 nan 8.280 nan 0.000 0.468 518 Y N 2.095 122.554 120.300 0.266 0.000 2.299 518 Y HA 0.400 4.950 4.550 0.000 0.000 0.326 518 Y C 0.258 176.305 175.900 0.245 0.000 1.164 518 Y CA -1.507 56.716 58.100 0.205 0.000 1.234 518 Y CB 0.710 39.252 38.460 0.138 0.000 1.219 518 Y HN 0.368 nan 8.280 nan 0.000 0.497 519 I N 5.444 126.237 120.570 0.372 0.000 2.417 519 I HA 0.198 4.368 4.170 0.000 0.000 0.283 519 I C -0.407 175.767 176.117 0.094 0.000 1.121 519 I CA -0.119 61.306 61.300 0.208 0.000 1.211 519 I CB -0.333 37.813 38.000 0.244 0.000 1.492 519 I HN 0.319 nan 8.210 nan 0.000 0.522 520 L N 2.247 123.498 121.223 0.047 0.000 2.476 520 L HA 0.297 4.637 4.340 0.000 0.000 0.255 520 L C 0.797 177.653 176.870 -0.023 0.000 1.218 520 L CA 0.095 54.945 54.840 0.017 0.000 0.819 520 L CB 0.866 42.935 42.059 0.017 0.000 1.119 520 L HN 0.445 nan 8.230 nan 0.000 0.485 521 S N -1.079 114.626 115.700 0.008 0.000 2.638 521 S HA 0.141 4.612 4.470 0.000 0.000 0.298 521 S C 0.598 175.195 174.600 -0.004 0.000 1.111 521 S CA -0.680 57.533 58.200 0.022 0.000 1.027 521 S CB 1.271 64.527 63.200 0.093 0.000 1.064 521 S HN 0.775 nan 8.310 nan 0.000 0.525 522 D N 2.122 122.528 120.400 0.009 0.000 2.084 522 D HA -0.145 4.495 4.640 0.000 0.000 0.196 522 D C 0.974 177.264 176.300 -0.017 0.000 0.985 522 D CA 0.971 54.969 54.000 -0.003 0.000 0.826 522 D CB -0.815 40.022 40.800 0.062 0.000 0.978 522 D HN 0.585 nan 8.370 nan 0.000 0.456 523 I N -0.129 120.446 120.570 0.010 0.000 2.581 523 I HA 0.078 4.248 4.170 0.000 0.000 0.285 523 I C 1.430 177.501 176.117 -0.077 0.000 1.129 523 I CA -0.148 61.132 61.300 -0.034 0.000 1.397 523 I CB 0.730 38.708 38.000 -0.038 0.000 1.399 523 I HN -0.225 nan 8.210 nan 0.000 0.537 524 T N 4.230 118.726 114.554 -0.096 0.000 3.025 524 T HA -0.081 4.269 4.350 0.000 0.000 0.270 524 T C 1.791 176.401 174.700 -0.149 0.000 1.126 524 T CA 1.436 63.477 62.100 -0.099 0.000 1.105 524 T CB -0.257 68.559 68.868 -0.087 0.000 0.884 524 T HN 0.874 nan 8.240 nan 0.000 0.522 525 A N 0.361 123.021 122.820 -0.268 0.000 1.917 525 A HA 0.130 4.450 4.320 0.000 0.000 0.219 525 A C 0.802 178.081 177.584 -0.508 0.000 1.182 525 A CA 1.137 52.890 52.037 -0.473 0.000 0.633 525 A CB -0.442 18.100 19.000 -0.764 0.000 0.819 525 A HN 0.515 nan 8.150 nan 0.000 0.448 526 F N -2.196 117.746 119.950 -0.014 0.000 2.456 526 F HA 0.645 5.172 4.527 0.000 0.000 0.364 526 F C 1.251 177.037 175.800 -0.024 0.000 1.092 526 F CA -0.720 57.270 58.000 -0.016 0.000 1.125 526 F CB -0.053 38.941 39.000 -0.010 0.000 1.543 526 F HN 0.193 nan 8.300 nan 0.000 0.504 527 G N -1.256 107.674 108.800 0.216 0.000 3.247 527 G HA2 0.535 4.495 3.960 0.000 0.000 0.199 527 G HA3 0.535 4.495 3.960 0.000 0.000 0.199 527 G C -0.541 174.393 174.900 0.057 0.000 1.172 527 G CA -0.306 44.844 45.100 0.083 0.000 0.844 527 G HN 0.808 nan 8.290 nan 0.000 0.619 528 G N -0.976 107.829 108.800 0.009 0.000 2.528 528 G HA2 0.477 4.437 3.960 0.000 0.000 0.289 528 G HA3 0.477 4.437 3.960 0.000 0.000 0.289 528 G C -0.138 174.796 174.900 0.058 0.000 1.192 528 G CA -0.539 44.575 45.100 0.022 0.000 0.921 528 G HN 0.370 nan 8.290 nan 0.000 0.512 529 I N 0.449 121.106 120.570 0.145 0.000 2.575 529 I HA 0.382 4.552 4.170 0.000 0.000 0.285 529 I C 0.692 176.967 176.117 0.263 0.000 1.085 529 I CA 0.149 61.581 61.300 0.220 0.000 1.403 529 I CB 0.711 38.943 38.000 0.387 0.000 1.409 529 I HN 0.726 nan 8.210 nan 0.000 0.557 530 R N 3.590 124.184 120.500 0.156 0.000 2.709 530 R HA 0.769 5.109 4.340 0.000 0.000 0.270 530 R C -1.597 174.513 176.300 -0.317 0.000 1.038 530 R CA -1.002 54.980 56.100 -0.197 0.000 0.872 530 R CB 1.242 31.387 30.300 -0.258 0.000 1.259 530 R HN 0.498 nan 8.270 nan 0.000 0.473 531 A N 0.937 123.266 122.820 -0.818 0.000 2.327 531 A HA 0.825 5.145 4.320 0.000 0.000 0.283 531 A C -0.451 176.973 177.584 -0.267 0.000 1.127 531 A CA 0.061 51.816 52.037 -0.470 0.000 0.810 531 A CB 0.978 19.654 19.000 -0.540 0.000 1.066 531 A HN 1.006 nan 8.150 nan 0.000 0.492 532 A N 2.907 125.652 122.820 -0.125 0.000 2.549 532 A HA 0.851 5.171 4.320 0.000 0.000 0.297 532 A C -3.154 174.407 177.584 -0.037 0.000 1.061 532 A CA -1.551 50.444 52.037 -0.070 0.000 0.690 532 A CB 1.504 20.457 19.000 -0.079 0.000 1.287 532 A HN 0.613 nan 8.150 nan 0.000 0.402 533 P HA 0.428 nan 4.420 nan 0.000 0.275 533 P C -0.372 176.914 177.300 -0.024 0.000 1.227 533 P CA 0.280 63.371 63.100 -0.014 0.000 0.781 533 P CB 1.510 33.205 31.700 -0.007 0.000 0.906 534 T N 0.832 115.371 114.554 -0.024 0.000 2.894 534 T HA 0.554 4.904 4.350 0.000 0.000 0.309 534 T C 0.509 175.195 174.700 -0.024 0.000 1.208 534 T CA 0.708 62.791 62.100 -0.029 0.000 1.016 534 T CB 1.066 69.910 68.868 -0.039 0.000 1.192 534 T HN 0.727 nan 8.240 nan 0.000 0.491 535 G N 3.616 112.402 108.800 -0.023 0.000 2.686 535 G HA2 -0.286 3.674 3.960 0.000 0.000 0.329 535 G HA3 -0.286 3.674 3.960 0.000 0.000 0.329 535 G C 0.166 175.056 174.900 -0.016 0.000 1.187 535 G CA 0.655 45.743 45.100 -0.020 0.000 0.965 535 G HN 0.814 nan 8.290 nan 0.000 0.549 536 N N 2.553 121.244 118.700 -0.015 0.000 2.806 536 N HA 0.331 5.071 4.740 0.000 0.000 0.315 536 N C -1.009 174.495 175.510 -0.011 0.000 1.738 536 N CA 0.024 53.067 53.050 -0.012 0.000 0.993 536 N CB 0.824 39.304 38.487 -0.011 0.000 1.324 536 N HN 0.609 nan 8.380 nan 0.000 0.493 537 E N 0.758 120.952 120.200 -0.011 0.000 2.185 537 E HA 0.152 4.502 4.350 0.000 0.000 0.261 537 E C 0.700 177.296 176.600 -0.007 0.000 0.879 537 E CA -0.546 55.849 56.400 -0.008 0.000 0.756 537 E CB 1.668 31.363 29.700 -0.008 0.000 1.152 537 E HN 0.359 nan 8.360 nan 0.000 0.416 538 R N 0.725 121.221 120.500 -0.007 0.000 2.236 538 R HA 0.103 4.443 4.340 0.000 0.000 0.208 538 R C 0.090 176.386 176.300 -0.006 0.000 1.036 538 R CA 0.363 56.458 56.100 -0.008 0.000 1.001 538 R CB 0.004 30.299 30.300 -0.009 0.000 0.896 538 R HN 0.252 nan 8.270 nan 0.000 0.464 539 c N 2.140 120.738 118.600 -0.003 0.000 2.435 539 c HA 0.474 5.044 4.570 0.000 0.000 0.333 539 c C -2.373 171.728 174.090 0.017 0.000 1.202 539 c CA -1.990 54.340 56.329 0.002 0.000 1.830 539 c CB 2.143 44.653 42.510 -0.001 0.000 2.326 539 c HN 0.297 nan 8.230 nan 0.000 0.507 540 P HA 0.121 nan 4.420 nan 0.000 0.268 540 P C -0.167 177.175 177.300 0.070 0.000 1.485 540 P CA 0.346 63.478 63.100 0.054 0.000 1.102 540 P CB 0.328 32.096 31.700 0.113 0.000 1.501 541 L N 2.689 123.930 121.223 0.030 0.000 2.766 541 L HA 0.217 4.557 4.340 0.000 0.000 0.242 541 L C 0.691 177.559 176.870 -0.003 0.000 1.136 541 L CA 0.861 55.721 54.840 0.033 0.000 0.933 541 L CB 0.219 42.293 42.059 0.025 0.000 1.241 541 L HN 0.126 nan 8.230 nan 0.000 0.522 542 T N -0.171 114.363 114.554 -0.034 0.000 2.756 542 T HA 0.328 4.678 4.350 0.000 0.000 0.290 542 T C 0.040 174.679 174.700 -0.101 0.000 0.985 542 T CA -0.372 61.687 62.100 -0.069 0.000 0.955 542 T CB 1.589 70.416 68.868 -0.067 0.000 0.930 542 T HN -0.290 nan 8.240 nan 0.000 0.451 543 V N 5.860 125.679 119.914 -0.158 0.000 2.420 543 V HA 0.113 4.233 4.120 0.000 0.000 0.274 543 V C 0.847 176.829 176.094 -0.186 0.000 1.003 543 V CA 0.059 62.221 62.300 -0.230 0.000 1.092 543 V CB -0.894 30.514 31.823 -0.693 0.000 1.002 543 V HN 0.745 nan 8.190 nan 0.000 0.473 544 V N 3.048 122.893 119.914 -0.116 0.000 3.284 544 V HA 0.698 4.818 4.120 0.000 0.000 0.309 544 V C -0.425 175.627 176.094 -0.071 0.000 1.190 544 V CA -0.874 61.365 62.300 -0.103 0.000 1.038 544 V CB 1.967 33.730 31.823 -0.100 0.000 1.198 544 V HN 0.748 nan 8.190 nan 0.000 0.465 545 Q N 0.685 120.431 119.800 -0.090 0.000 2.310 545 Q HA 0.494 4.834 4.340 0.000 0.000 0.270 545 Q C -0.627 175.316 176.000 -0.095 0.000 1.025 545 Q CA -0.452 55.306 55.803 -0.074 0.000 0.772 545 Q CB 2.102 30.776 28.738 -0.107 0.000 1.253 545 Q HN 0.970 nan 8.270 nan 0.000 0.450 546 S N 2.190 117.867 115.700 -0.038 0.000 2.587 546 S HA 0.156 4.626 4.470 0.000 0.000 0.260 546 S C 0.451 175.073 174.600 0.037 0.000 1.353 546 S CA -0.167 58.024 58.200 -0.016 0.000 0.995 546 S CB 0.625 63.824 63.200 -0.001 0.000 0.912 546 S HN 0.680 nan 8.310 nan 0.000 0.568 547 R N 0.118 120.679 120.500 0.101 0.000 2.446 547 R HA 0.254 4.594 4.340 0.000 0.000 0.254 547 R C -0.129 176.323 176.300 0.254 0.000 0.918 547 R CA -0.237 56.063 56.100 0.334 0.000 1.069 547 R CB 0.013 30.451 30.300 0.229 0.000 1.194 547 R HN 0.355 nan 8.270 nan 0.000 0.534 548 N N 1.653 120.424 118.700 0.118 0.000 2.430 548 N HA -0.021 4.719 4.740 0.000 0.000 0.265 548 N C -0.004 175.530 175.510 0.040 0.000 1.100 548 N CA 0.110 53.194 53.050 0.057 0.000 0.961 548 N CB 1.124 39.625 38.487 0.024 0.000 1.075 548 N HN 0.076 nan 8.380 nan 0.000 0.478 549 E N 2.677 122.883 120.200 0.010 0.000 2.463 549 E HA -0.080 4.270 4.350 0.000 0.000 0.201 549 E C 0.724 177.314 176.600 -0.017 0.000 1.045 549 E CA 0.656 57.047 56.400 -0.014 0.000 0.872 549 E CB 0.182 29.857 29.700 -0.041 0.000 0.797 549 E HN 0.499 nan 8.360 nan 0.000 0.538 550 L N 0.121 121.335 121.223 -0.014 0.000 2.609 550 L HA 0.169 4.509 4.340 0.000 0.000 0.230 550 L C 0.340 177.187 176.870 -0.039 0.000 1.087 550 L CA 0.353 55.179 54.840 -0.023 0.000 0.874 550 L CB -0.439 41.609 42.059 -0.018 0.000 1.114 550 L HN 0.064 nan 8.230 nan 0.000 0.488 551 D N 0.875 121.252 120.400 -0.038 0.000 2.339 551 D HA 0.080 4.720 4.640 0.000 0.000 0.241 551 D C 0.817 177.054 176.300 -0.105 0.000 1.183 551 D CA 0.125 54.084 54.000 -0.068 0.000 0.859 551 D CB 0.891 41.660 40.800 -0.050 0.000 1.067 551 D HN -0.045 nan 8.370 nan 0.000 0.484 552 K N 2.705 122.986 120.400 -0.198 0.000 2.569 552 K HA 0.243 4.563 4.320 0.000 0.000 0.193 552 K C 1.250 177.638 176.600 -0.353 0.000 1.026 552 K CA 0.183 56.280 56.287 -0.318 0.000 1.093 552 K CB -0.142 32.020 32.500 -0.563 0.000 0.849 552 K HN 0.719 nan 8.250 nan 0.000 0.509 553 G N 1.714 110.390 108.800 -0.208 0.000 2.575 553 G HA2 -0.315 3.645 3.960 0.000 0.000 0.267 553 G HA3 -0.315 3.645 3.960 0.000 0.000 0.267 553 G C -0.118 174.707 174.900 -0.125 0.000 1.264 553 G CA -0.430 44.597 45.100 -0.122 0.000 0.935 553 G HN 0.189 nan 8.290 nan 0.000 0.568 554 I N 1.513 122.101 120.570 0.029 0.000 2.676 554 I HA 0.570 4.740 4.170 0.000 0.000 0.309 554 I C 1.321 177.697 176.117 0.432 0.000 0.990 554 I CA -0.309 61.072 61.300 0.134 0.000 1.168 554 I CB 1.638 39.552 38.000 -0.144 0.000 1.343 554 I HN 0.818 nan 8.210 nan 0.000 0.482 555 G N 2.291 111.377 108.800 0.477 0.000 2.390 555 G HA2 0.460 4.420 3.960 0.000 0.000 0.270 555 G HA3 0.460 4.420 3.960 0.000 0.000 0.270 555 G C -0.475 174.624 174.900 0.332 0.000 1.211 555 G CA -0.066 45.290 45.100 0.426 0.000 0.842 555 G HN 0.551 nan 8.290 nan 0.000 0.519 556 T N 1.799 116.473 114.554 0.199 0.000 2.855 556 T HA 0.437 4.787 4.350 0.000 0.000 0.281 556 T C 0.195 174.866 174.700 -0.048 0.000 1.007 556 T CA -0.209 61.882 62.100 -0.014 0.000 1.009 556 T CB 1.544 70.251 68.868 -0.267 0.000 0.983 556 T HN 0.331 nan 8.240 nan 0.000 0.455 557 I N 3.493 123.995 120.570 -0.115 0.000 2.377 557 I HA 0.315 4.485 4.170 0.000 0.000 0.282 557 I C 0.135 176.156 176.117 -0.160 0.000 1.091 557 I CA -0.475 60.776 61.300 -0.082 0.000 1.207 557 I CB 0.157 38.130 38.000 -0.045 0.000 1.429 557 I HN 0.448 nan 8.210 nan 0.000 0.491 558 I N 4.423 124.891 120.570 -0.171 0.000 2.754 558 I HA 0.217 4.387 4.170 0.000 0.000 0.285 558 I C 0.667 176.686 176.117 -0.163 0.000 1.166 558 I CA 0.430 61.579 61.300 -0.252 0.000 1.417 558 I CB 0.934 38.715 38.000 -0.365 0.000 1.382 558 I HN 0.638 nan 8.210 nan 0.000 0.588 559 S N 3.456 119.070 115.700 -0.143 0.000 2.597 559 S HA 0.445 4.915 4.470 0.000 0.000 0.274 559 S C -1.073 173.494 174.600 -0.055 0.000 1.132 559 S CA -0.825 57.319 58.200 -0.093 0.000 0.835 559 S CB 1.759 64.925 63.200 -0.058 0.000 1.092 559 S HN 0.681 nan 8.310 nan 0.000 0.457 560 S N 0.887 116.536 115.700 -0.085 0.000 2.542 560 S HA 0.776 5.247 4.470 0.000 0.000 0.293 560 S C -2.308 172.217 174.600 -0.125 0.000 1.089 560 S CA -1.662 56.468 58.200 -0.117 0.000 0.961 560 S CB 1.354 64.463 63.200 -0.150 0.000 1.062 560 S HN 0.550 nan 8.310 nan 0.000 0.483 561 P HA 0.038 nan 4.420 nan 0.000 0.223 561 P C -0.499 176.752 177.300 -0.081 0.000 1.151 561 P CA 0.607 63.595 63.100 -0.186 0.000 0.787 561 P CB -0.053 31.418 31.700 -0.383 0.000 0.788 562 Y N 0.993 121.152 120.300 -0.236 0.000 2.569 562 Y HA 0.010 4.560 4.550 0.000 0.000 0.332 562 Y C 1.715 177.490 175.900 -0.207 0.000 1.120 562 Y CA -0.583 57.386 58.100 -0.220 0.000 1.416 562 Y CB -0.009 38.271 38.460 -0.301 0.000 1.210 562 Y HN -0.096 nan 8.280 nan 0.000 0.528 563 R N 3.719 124.224 120.500 0.008 0.000 2.343 563 R HA -0.002 4.339 4.340 0.000 0.000 0.202 563 R C 0.701 176.921 176.300 -0.134 0.000 1.023 563 R CA 0.000 56.058 56.100 -0.071 0.000 1.084 563 R CB -0.572 29.698 30.300 -0.049 0.000 0.956 563 R HN 0.651 nan 8.270 nan 0.000 0.478 564 I N 1.044 121.507 120.570 -0.179 0.000 3.292 564 I HA -0.168 4.002 4.170 0.000 0.000 0.279 564 I C 1.922 177.879 176.117 -0.266 0.000 1.268 564 I CA 0.297 61.479 61.300 -0.196 0.000 1.342 564 I CB 0.650 38.533 38.000 -0.196 0.000 1.366 564 I HN 0.044 nan 8.210 nan 0.000 0.615 565 R N 3.031 123.312 120.500 -0.366 0.000 2.173 565 R HA 0.110 4.450 4.340 0.000 0.000 0.208 565 R C -0.324 175.481 176.300 -0.826 0.000 1.035 565 R CA 0.474 56.204 56.100 -0.617 0.000 1.004 565 R CB 0.139 29.948 30.300 -0.819 0.000 0.917 565 R HN 0.474 nan 8.270 nan 0.000 0.462 566 F N 0.069 119.733 119.950 -0.476 0.000 2.613 566 F HA 0.413 4.940 4.527 0.000 0.000 0.342 566 F C 0.345 175.835 175.800 -0.517 0.000 1.066 566 F CA -1.303 56.336 58.000 -0.602 0.000 1.002 566 F CB 0.794 39.160 39.000 -1.057 0.000 1.319 566 F HN -0.266 nan 8.300 nan 0.000 0.495 567 I N 2.093 122.541 120.570 -0.203 0.000 2.312 567 I HA 0.369 4.539 4.170 0.000 0.000 0.291 567 I C 0.088 176.223 176.117 0.030 0.000 1.031 567 I CA -0.477 60.732 61.300 -0.152 0.000 1.293 567 I CB 0.150 38.000 38.000 -0.249 0.000 1.403 567 I HN 0.550 nan 8.210 nan 0.000 0.484 568 A N 7.103 130.082 122.820 0.265 0.000 2.305 568 A HA 0.471 4.791 4.320 0.000 0.000 0.322 568 A C 0.380 178.161 177.584 0.329 0.000 1.187 568 A CA -0.734 51.586 52.037 0.471 0.000 0.825 568 A CB 0.466 19.874 19.000 0.681 0.000 1.164 568 A HN 0.761 nan 8.150 nan 0.000 0.498 569 E N 1.398 121.728 120.200 0.215 0.000 2.413 569 E HA 0.373 4.723 4.350 0.000 0.000 0.263 569 E C 0.798 177.455 176.600 0.094 0.000 1.015 569 E CA 0.194 56.692 56.400 0.165 0.000 0.916 569 E CB 0.311 30.141 29.700 0.216 0.000 0.947 569 E HN 1.667 nan 8.360 nan 0.000 0.440 570 G N 2.333 111.184 108.800 0.085 0.000 2.194 570 G HA2 -0.255 3.705 3.960 0.000 0.000 0.236 570 G HA3 -0.255 3.705 3.960 0.000 0.000 0.236 570 G C -0.181 174.721 174.900 0.003 0.000 0.987 570 G CA 0.223 45.333 45.100 0.017 0.000 0.635 570 G HN 0.778 nan 8.290 nan 0.000 0.520 571 H N 2.179 121.291 119.070 0.070 0.000 2.487 571 H HA 0.463 5.019 4.556 0.000 0.000 0.333 571 H C -2.015 173.308 175.328 -0.008 0.000 1.114 571 H CA -1.387 54.700 56.048 0.063 0.000 1.310 571 H CB 1.678 31.501 29.762 0.101 0.000 1.462 571 H HN 0.100 nan 8.280 nan 0.000 0.516 572 P HA -0.008 nan 4.420 nan 0.000 0.267 572 P C -0.791 176.498 177.300 -0.019 0.000 1.209 572 P CA 0.445 63.464 63.100 -0.135 0.000 0.763 572 P CB 0.854 32.077 31.700 -0.795 0.000 0.816 573 L N 1.964 123.345 121.223 0.263 0.000 2.319 573 L HA 0.563 4.903 4.340 0.000 0.000 0.267 573 L C 0.622 177.790 176.870 0.495 0.000 1.011 573 L CA -0.780 54.213 54.840 0.255 0.000 0.818 573 L CB 1.989 44.129 42.059 0.134 0.000 1.316 573 L HN 0.300 nan 8.230 nan 0.000 0.432 574 S N 1.723 117.586 115.700 0.272 0.000 2.707 574 S HA 0.611 5.081 4.470 0.000 0.000 0.312 574 S C -0.860 173.666 174.600 -0.124 0.000 1.116 574 S CA -0.527 57.800 58.200 0.211 0.000 1.078 574 S CB 0.416 63.786 63.200 0.284 0.000 0.997 574 S HN 0.401 nan 8.310 nan 0.000 0.477 575 L N 4.690 125.658 121.223 -0.425 0.000 2.292 575 L HA 0.623 4.963 4.340 0.000 0.000 0.284 575 L C 0.175 176.623 176.870 -0.702 0.000 1.065 575 L CA -0.327 54.014 54.840 -0.831 0.000 0.806 575 L CB 1.216 42.288 42.059 -1.645 0.000 1.175 575 L HN 0.478 nan 8.230 nan 0.000 0.431 576 K N 3.064 123.133 120.400 -0.552 0.000 2.553 576 K HA 0.392 4.712 4.320 0.000 0.000 0.250 576 K C -1.249 175.320 176.600 -0.052 0.000 0.953 576 K CA -0.699 55.474 56.287 -0.189 0.000 0.800 576 K CB 1.312 33.797 32.500 -0.024 0.000 1.243 576 K HN 0.148 nan 8.250 nan 0.000 0.435 577 F N 2.313 122.393 119.950 0.217 0.000 2.572 577 F HA 0.000 4.527 4.527 0.000 0.000 0.370 577 F C 1.213 177.138 175.800 0.208 0.000 1.103 577 F CA 0.298 58.444 58.000 0.243 0.000 1.286 577 F CB 0.360 39.534 39.000 0.289 0.000 1.105 577 F HN 0.589 nan 8.300 nan 0.000 0.583 578 D N 1.305 121.948 120.400 0.405 0.000 2.360 578 D HA 0.059 4.699 4.640 0.000 0.000 0.242 578 D C -0.368 176.146 176.300 0.357 0.000 1.184 578 D CA -0.181 53.985 54.000 0.276 0.000 0.930 578 D CB 0.778 41.698 40.800 0.199 0.000 1.161 578 D HN 0.389 nan 8.370 nan 0.000 0.447 579 S N 1.090 116.934 115.700 0.240 0.000 2.546 579 S HA 0.288 4.759 4.470 0.000 0.000 0.290 579 S C -0.368 174.390 174.600 0.263 0.000 1.290 579 S CA -0.076 58.241 58.200 0.195 0.000 1.069 579 S CB -0.491 62.758 63.200 0.081 0.000 0.846 579 S HN 0.381 nan 8.310 nan 0.000 0.495 580 F N -0.094 119.867 119.950 0.019 0.000 2.588 580 F HA 0.816 5.343 4.527 0.000 0.000 0.310 580 F C -0.243 175.544 175.800 -0.021 0.000 1.082 580 F CA -1.965 56.029 58.000 -0.010 0.000 0.929 580 F CB 0.678 39.642 39.000 -0.060 0.000 1.254 580 F HN 0.505 nan 8.300 nan 0.000 0.455 581 A N 2.484 125.324 122.820 0.033 0.000 2.524 581 A HA 0.569 4.889 4.320 0.000 0.000 0.250 581 A C -0.025 177.495 177.584 -0.108 0.000 1.078 581 A CA 0.352 52.353 52.037 -0.059 0.000 0.761 581 A CB -0.612 18.393 19.000 0.008 0.000 1.012 581 A HN 1.614 nan 8.150 nan 0.000 0.500 582 V N 1.570 121.373 119.914 -0.185 0.000 3.156 582 V HA 0.794 4.914 4.120 0.000 0.000 0.311 582 V C 0.231 176.268 176.094 -0.095 0.000 1.208 582 V CA -0.909 61.295 62.300 -0.160 0.000 1.063 582 V CB 1.135 32.792 31.823 -0.277 0.000 1.098 582 V HN 1.005 nan 8.190 nan 0.000 0.452 583 I N -0.882 119.647 120.570 -0.069 0.000 3.079 583 I HA 0.330 4.500 4.170 0.000 0.000 0.295 583 I C 1.465 177.550 176.117 -0.053 0.000 1.094 583 I CA -0.742 60.530 61.300 -0.048 0.000 1.295 583 I CB 0.493 38.474 38.000 -0.031 0.000 1.443 583 I HN 0.521 nan 8.210 nan 0.000 0.607 584 M N 2.036 121.612 119.600 -0.040 0.000 2.267 584 M HA -0.049 4.431 4.480 0.000 0.000 0.263 584 M C 1.658 177.936 176.300 -0.036 0.000 1.063 584 M CA 1.583 56.861 55.300 -0.037 0.000 1.090 584 M CB -1.330 31.254 32.600 -0.027 0.000 1.392 584 M HN 0.636 nan 8.290 nan 0.000 0.422 585 L N -1.575 119.628 121.223 -0.033 0.000 2.610 585 L HA -0.098 4.242 4.340 0.000 0.000 0.232 585 L C 1.216 178.065 176.870 -0.036 0.000 1.149 585 L CA 0.178 55.001 54.840 -0.029 0.000 0.872 585 L CB -0.423 41.622 42.059 -0.022 0.000 0.992 585 L HN 0.368 nan 8.230 nan 0.000 0.447 586 c N -2.195 116.373 118.600 -0.053 0.000 3.724 586 c HA 0.183 4.753 4.570 0.000 0.000 0.327 586 c C 1.097 175.128 174.090 -0.099 0.000 1.490 586 c CA -0.658 55.629 56.329 -0.070 0.000 1.825 586 c CB 0.274 42.735 42.510 -0.081 0.000 2.613 586 c HN 0.025 nan 8.230 nan 0.000 0.692 587 V N 2.866 122.723 119.914 -0.095 0.000 2.416 587 V HA 0.437 4.557 4.120 0.000 0.000 0.267 587 V C 1.313 177.363 176.094 -0.074 0.000 1.007 587 V CA 2.085 64.323 62.300 -0.103 0.000 1.102 587 V CB -0.502 31.273 31.823 -0.081 0.000 1.035 587 V HN 0.798 nan 8.190 nan 0.000 0.473 588 G N 4.607 113.359 108.800 -0.079 0.000 2.425 588 G HA2 -0.165 3.795 3.960 0.000 0.000 0.177 588 G HA3 -0.165 3.795 3.960 0.000 0.000 0.177 588 G C -0.045 174.838 174.900 -0.029 0.000 0.999 588 G CA -0.185 44.889 45.100 -0.045 0.000 0.723 588 G HN 0.639 nan 8.290 nan 0.000 0.491 589 I N 4.106 124.652 120.570 -0.041 0.000 2.710 589 I HA 0.410 4.580 4.170 0.000 0.000 0.286 589 I C -1.145 174.988 176.117 0.027 0.000 1.181 589 I CA -1.997 59.298 61.300 -0.007 0.000 1.430 589 I CB 0.382 38.374 38.000 -0.014 0.000 1.367 589 I HN 0.068 nan 8.210 nan 0.000 0.577 590 P HA 0.097 nan 4.420 nan 0.000 0.269 590 P C -0.053 177.344 177.300 0.161 0.000 1.209 590 P CA -0.135 63.020 63.100 0.091 0.000 0.776 590 P CB 0.356 32.105 31.700 0.081 0.000 0.876 591 T N -2.187 112.492 114.554 0.207 0.000 3.086 591 T HA 0.067 4.417 4.350 0.000 0.000 0.250 591 T C 0.496 175.424 174.700 0.379 0.000 1.074 591 T CA -0.103 62.208 62.100 0.352 0.000 0.988 591 T CB -0.230 68.879 68.868 0.401 0.000 0.988 591 T HN 0.395 nan 8.240 nan 0.000 0.530 592 E N 1.529 121.884 120.200 0.258 0.000 2.376 592 E HA 0.063 4.413 4.350 0.000 0.000 0.266 592 E C -0.800 176.004 176.600 0.340 0.000 1.009 592 E CA -0.636 55.910 56.400 0.243 0.000 0.902 592 E CB 0.411 30.203 29.700 0.154 0.000 0.972 592 E HN 0.389 nan 8.360 nan 0.000 0.439 593 W N 2.243 123.519 121.300 -0.040 0.000 2.251 593 W HA 0.117 4.777 4.660 0.000 0.000 0.327 593 W C 0.783 177.404 176.519 0.170 0.000 1.361 593 W CA -0.025 57.308 57.345 -0.021 0.000 1.234 593 W CB 0.488 29.779 29.460 -0.282 0.000 1.212 593 W HN 0.284 nan 8.180 nan 0.000 0.557 594 S N 0.884 116.763 115.700 0.299 0.000 2.732 594 S HA 0.796 5.267 4.470 0.000 0.000 0.293 594 S C -1.563 173.023 174.600 -0.023 0.000 1.159 594 S CA -0.750 57.548 58.200 0.163 0.000 0.847 594 S CB 1.369 64.614 63.200 0.075 0.000 1.169 594 S HN 0.052 nan 8.310 nan 0.000 0.501 595 V N 2.564 122.340 119.914 -0.229 0.000 2.419 595 V HA 0.402 4.522 4.120 0.000 0.000 0.287 595 V C -0.716 175.238 176.094 -0.234 0.000 1.017 595 V CA -0.672 61.404 62.300 -0.372 0.000 0.844 595 V CB 1.383 32.658 31.823 -0.914 0.000 1.011 595 V HN 0.665 nan 8.190 nan 0.000 0.429 596 V N 3.909 123.736 119.914 -0.145 0.000 2.405 596 V HA 0.214 4.334 4.120 0.000 0.000 0.264 596 V C 0.542 176.583 176.094 -0.089 0.000 1.048 596 V CA -0.275 61.970 62.300 -0.092 0.000 0.966 596 V CB 1.016 32.802 31.823 -0.062 0.000 1.015 596 V HN 0.967 nan 8.190 nan 0.000 0.477 597 E N 4.583 124.740 120.200 -0.072 0.000 2.398 597 E HA 0.370 4.720 4.350 0.000 0.000 0.263 597 E C 0.473 177.051 176.600 -0.036 0.000 1.046 597 E CA 1.242 57.612 56.400 -0.050 0.000 0.908 597 E CB 0.342 30.027 29.700 -0.025 0.000 0.963 597 E HN 1.070 nan 8.360 nan 0.000 0.431 598 D N 2.148 122.530 120.400 -0.030 0.000 4.353 598 D HA -0.081 4.559 4.640 0.000 0.000 0.242 598 D C -0.748 175.537 176.300 -0.025 0.000 1.063 598 D CA 1.180 55.166 54.000 -0.022 0.000 1.224 598 D CB -1.805 38.986 40.800 -0.015 0.000 0.831 598 D HN 0.434 nan 8.370 nan 0.000 0.405 599 L N 1.074 122.281 121.223 -0.026 0.000 2.518 599 L HA 0.627 4.967 4.340 0.000 0.000 0.257 599 L C -1.296 175.561 176.870 -0.023 0.000 0.980 599 L CA -1.644 53.180 54.840 -0.026 0.000 0.837 599 L CB 2.210 44.248 42.059 -0.035 0.000 1.410 599 L HN 0.317 nan 8.230 nan 0.000 0.410 600 P HA -0.252 nan 4.420 nan 0.000 0.214 600 P C 0.732 178.021 177.300 -0.018 0.000 1.172 600 P CA 1.624 64.714 63.100 -0.017 0.000 0.925 600 P CB -0.044 31.646 31.700 -0.017 0.000 0.793 601 E N 1.097 121.284 120.200 -0.022 0.000 2.461 601 E HA 0.146 4.496 4.350 0.000 0.000 0.196 601 E C 1.003 177.590 176.600 -0.023 0.000 1.129 601 E CA 0.667 57.053 56.400 -0.022 0.000 0.902 601 E CB -1.203 28.480 29.700 -0.028 0.000 0.963 601 E HN 0.375 nan 8.360 nan 0.000 0.503 602 G N 1.200 109.986 108.800 -0.023 0.000 2.710 602 G HA2 -0.186 3.774 3.960 0.000 0.000 0.668 602 G HA3 -0.186 3.774 3.960 0.000 0.000 0.668 602 G C -2.818 172.060 174.900 -0.038 0.000 1.320 602 G CA -0.606 44.480 45.100 -0.023 0.000 0.860 602 G HN 0.168 nan 8.290 nan 0.000 0.538 603 P HA 0.436 nan 4.420 nan 0.000 0.259 603 P C 0.279 177.523 177.300 -0.094 0.000 1.211 603 P CA 1.011 64.063 63.100 -0.079 0.000 0.810 603 P CB 0.519 32.164 31.700 -0.092 0.000 0.815 604 A N 3.961 126.725 122.820 -0.092 0.000 2.302 604 A HA 0.423 4.743 4.320 0.000 0.000 0.285 604 A C -0.182 177.332 177.584 -0.116 0.000 1.105 604 A CA -0.477 51.505 52.037 -0.091 0.000 0.816 604 A CB 0.624 19.579 19.000 -0.074 0.000 1.067 604 A HN 0.337 nan 8.150 nan 0.000 0.489 605 V N 3.496 123.342 119.914 -0.112 0.000 2.364 605 V HA 0.340 4.460 4.120 0.000 0.000 0.272 605 V C -0.013 175.993 176.094 -0.147 0.000 1.036 605 V CA -0.248 61.981 62.300 -0.117 0.000 0.880 605 V CB 0.615 32.365 31.823 -0.122 0.000 0.991 605 V HN 0.838 nan 8.190 nan 0.000 0.460 606 K N 5.090 125.431 120.400 -0.099 0.000 2.435 606 K HA 0.657 4.977 4.320 0.000 0.000 0.251 606 K C -0.449 176.141 176.600 -0.016 0.000 0.954 606 K CA -0.646 55.599 56.287 -0.070 0.000 0.820 606 K CB 3.230 35.707 32.500 -0.039 0.000 1.292 606 K HN 0.643 nan 8.250 nan 0.000 0.436 607 I N -2.635 117.956 120.570 0.034 0.000 3.501 607 I HA 0.770 4.940 4.170 0.000 0.000 0.297 607 I C 0.568 176.751 176.117 0.110 0.000 1.199 607 I CA -0.435 60.945 61.300 0.132 0.000 0.987 607 I CB 1.185 39.352 38.000 0.278 0.000 1.365 607 I HN 0.725 nan 8.210 nan 0.000 0.574 608 G N 0.509 109.388 108.800 0.132 0.000 2.796 608 G HA2 0.095 4.055 3.960 0.000 0.000 0.226 608 G HA3 0.095 4.055 3.960 0.000 0.000 0.226 608 G C -0.337 174.600 174.900 0.062 0.000 1.381 608 G CA -0.043 45.109 45.100 0.087 0.000 0.867 608 G HN 1.317 nan 8.290 nan 0.000 0.552 609 E N 0.661 120.885 120.200 0.041 0.000 2.180 609 E HA 0.531 4.881 4.350 0.000 0.000 0.283 609 E C 0.264 176.875 176.600 0.018 0.000 1.061 609 E CA -0.102 56.315 56.400 0.029 0.000 0.861 609 E CB 0.326 nan 29.700 nan 0.000 1.056 609 E HN 0.678 nan 8.360 nan 0.000 0.407 610 N N 2.057 120.765 118.700 0.014 0.000 2.399 610 N HA 0.343 5.083 4.740 0.000 0.000 0.284 610 N C 1.267 176.776 175.510 -0.002 0.000 1.025 610 N CA 0.250 53.301 53.050 0.003 0.000 0.885 610 N CB 1.884 40.369 38.487 -0.004 0.000 1.339 610 N HN 0.549 nan 8.380 nan 0.000 0.487 611 K N 1.084 121.482 120.400 -0.004 0.000 2.015 611 K HA -0.220 4.100 4.320 0.000 0.000 0.220 611 K C 1.267 177.862 176.600 -0.008 0.000 1.055 611 K CA 2.485 58.769 56.287 -0.005 0.000 0.951 611 K CB -1.747 nan 32.500 nan 0.000 0.725 611 K HN 0.776 nan 8.250 nan 0.000 0.449 612 D N 0.530 120.922 120.400 -0.013 0.000 2.826 612 D HA 0.523 5.163 4.640 0.000 0.000 0.247 612 D C 0.490 176.775 176.300 -0.024 0.000 1.238 612 D CA 0.295 54.285 54.000 -0.017 0.000 0.894 612 D CB -1.240 nan 40.800 nan 0.000 1.100 612 D HN 0.912 nan 8.370 nan 0.000 0.453 613 A N 0.671 123.480 122.820 -0.019 0.000 2.473 613 A HA 0.494 4.814 4.320 0.000 0.000 0.282 613 A C 0.615 178.188 177.584 -0.019 0.000 1.163 613 A CA -0.210 51.812 52.037 -0.024 0.000 0.827 613 A CB -0.315 18.678 19.000 -0.011 0.000 1.098 613 A HN 0.721 nan 8.150 nan 0.000 0.515 614 M N 3.323 122.904 119.600 -0.031 0.000 2.219 614 M HA 0.101 4.582 4.480 0.000 0.000 0.353 614 M C -0.695 175.660 176.300 0.092 0.000 1.304 614 M CA 0.038 55.351 55.300 0.022 0.000 1.115 614 M CB 0.296 32.903 32.600 0.012 0.000 1.664 614 M HN 0.590 nan 8.290 nan 0.000 0.459 615 D N 4.331 124.771 120.400 0.066 0.000 2.312 615 D HA 0.564 5.204 4.640 0.000 0.000 0.252 615 D C 0.056 176.330 176.300 -0.042 0.000 1.150 615 D CA 0.459 54.455 54.000 -0.007 0.000 0.870 615 D CB 1.344 42.117 40.800 -0.044 0.000 1.153 615 D HN 0.875 nan 8.370 nan 0.000 0.457 616 G N 1.196 109.855 108.800 -0.236 0.000 2.320 616 G HA2 0.348 4.308 3.960 0.000 0.000 0.296 616 G HA3 0.348 4.308 3.960 0.000 0.000 0.296 616 G C -2.184 172.266 174.900 -0.749 0.000 1.306 616 G CA -0.972 43.782 45.100 -0.577 0.000 0.836 616 G HN 0.358 nan 8.290 nan 0.000 0.517 617 W N -0.992 120.016 121.300 -0.486 0.000 2.950 617 W HA 0.755 5.415 4.660 0.000 0.000 0.340 617 W C -0.619 175.796 176.519 -0.174 0.000 1.139 617 W CA -0.798 56.457 57.345 -0.150 0.000 1.188 617 W CB 1.621 31.040 29.460 -0.069 0.000 1.426 617 W HN 0.415 nan 8.180 nan 0.000 0.531 618 F N 1.454 121.590 119.950 0.311 0.000 2.368 618 F HA 0.679 5.206 4.527 0.000 0.000 0.315 618 F C 0.670 176.580 175.800 0.183 0.000 1.145 618 F CA -0.658 57.497 58.000 0.258 0.000 1.095 618 F CB 0.776 39.921 39.000 0.243 0.000 1.286 618 F HN -0.033 nan 8.300 nan 0.000 0.530 619 R N 1.028 121.734 120.500 0.343 0.000 2.561 619 R HA 0.463 4.803 4.340 0.000 0.000 0.266 619 R C -1.811 174.616 176.300 0.211 0.000 1.091 619 R CA -0.891 55.340 56.100 0.217 0.000 0.927 619 R CB 2.067 32.459 30.300 0.154 0.000 1.240 619 R HN 0.500 nan 8.270 nan 0.000 0.449 620 L N 1.790 123.112 121.223 0.166 0.000 2.360 620 L HA 0.500 4.840 4.340 0.000 0.000 0.271 620 L C -0.003 177.018 176.870 0.253 0.000 1.057 620 L CA -0.281 54.677 54.840 0.197 0.000 0.803 620 L CB 1.246 43.341 42.059 0.060 0.000 1.207 620 L HN 0.481 nan 8.230 nan 0.000 0.445 621 E N 1.708 122.120 120.200 0.354 0.000 2.304 621 E HA 0.281 4.631 4.350 0.000 0.000 0.277 621 E C -1.279 175.524 176.600 0.339 0.000 0.898 621 E CA -0.919 55.668 56.400 0.312 0.000 0.764 621 E CB 2.767 32.579 29.700 0.186 0.000 1.216 621 E HN 0.392 nan 8.360 nan 0.000 0.419 622 R N 1.710 122.315 120.500 0.176 0.000 2.594 622 R HA 0.183 4.523 4.340 0.000 0.000 0.272 622 R C 0.657 176.893 176.300 -0.106 0.000 1.074 622 R CA 0.214 56.169 56.100 -0.241 0.000 1.105 622 R CB 0.592 30.683 30.300 -0.348 0.000 1.008 622 R HN 0.453 nan 8.270 nan 0.000 0.472 623 V N -0.537 119.290 119.914 -0.146 0.000 3.102 623 V HA 0.365 4.485 4.120 0.000 0.000 0.225 623 V C 0.940 176.990 176.094 -0.075 0.000 1.301 623 V CA 0.406 62.670 62.300 -0.060 0.000 1.308 623 V CB -1.265 30.556 31.823 -0.003 0.000 1.129 623 V HN 0.894 nan 8.190 nan 0.000 0.502 624 S N 1.834 117.479 115.700 -0.092 0.000 3.129 624 S HA 0.207 4.677 4.470 0.000 0.000 0.371 624 S C 0.642 175.186 174.600 -0.093 0.000 1.196 624 S CA 0.895 59.046 58.200 -0.081 0.000 0.989 624 S CB -1.276 nan 63.200 nan 0.000 0.695 624 S HN 1.362 nan 8.310 nan 0.000 0.499 625 D N 3.117 123.463 120.400 -0.090 0.000 2.662 625 D HA 0.386 5.026 4.640 0.000 0.000 0.228 625 D C 0.509 176.740 176.300 -0.116 0.000 1.090 625 D CA 0.310 54.256 54.000 -0.089 0.000 1.118 625 D CB -0.850 nan 40.800 nan 0.000 1.129 625 D HN 0.771 nan 8.370 nan 0.000 0.472 626 D N -0.457 119.880 120.400 -0.105 0.000 2.859 626 D HA -0.172 4.468 4.640 0.000 0.000 0.215 626 D C 0.975 177.193 176.300 -0.137 0.000 1.253 626 D CA 1.690 55.630 54.000 -0.102 0.000 0.673 626 D CB -0.781 39.975 40.800 -0.073 0.000 0.941 626 D HN 0.882 nan 8.370 nan 0.000 0.394 627 E N 0.181 120.263 120.200 -0.196 0.000 3.260 627 E HA 0.418 4.768 4.350 0.000 0.000 0.236 627 E C 0.517 176.986 176.600 -0.218 0.000 1.120 627 E CA -0.104 56.099 56.400 -0.329 0.000 0.889 627 E CB -0.378 nan 29.700 nan 0.000 3.210 627 E HN 0.081 nan 8.360 nan 0.000 0.577 628 F N 1.652 121.593 119.950 -0.015 0.000 2.373 628 F HA 0.390 4.917 4.527 0.000 0.000 0.302 628 F C 0.822 176.612 175.800 -0.017 0.000 1.247 628 F CA -0.875 57.124 58.000 -0.002 0.000 1.169 628 F CB 0.349 39.351 39.000 0.004 0.000 1.309 628 F HN 0.140 nan 8.300 nan 0.000 0.537 629 N N 1.751 120.603 118.700 0.253 0.000 3.298 629 N HA 0.077 4.817 4.740 0.000 0.000 0.292 629 N C -1.072 174.513 175.510 0.126 0.000 1.271 629 N CA -0.184 52.961 53.050 0.158 0.000 1.184 629 N CB -0.798 37.867 38.487 0.296 0.000 1.452 629 N HN 0.358 nan 8.380 nan 0.000 0.534 630 N N 1.282 119.970 118.700 -0.020 0.000 2.422 630 N HA 0.199 4.939 4.740 0.000 0.000 0.264 630 N C -0.377 175.024 175.510 -0.182 0.000 1.063 630 N CA 0.081 53.124 53.050 -0.011 0.000 0.959 630 N CB 0.576 39.090 38.487 0.046 0.000 1.087 630 N HN 0.274 nan 8.380 nan 0.000 0.483 631 Y N 0.462 120.791 120.300 0.049 0.000 2.753 631 Y HA 0.535 5.085 4.550 0.000 0.000 0.324 631 Y C 0.298 176.248 175.900 0.082 0.000 1.147 631 Y CA -0.962 57.196 58.100 0.097 0.000 1.173 631 Y CB 1.511 40.093 38.460 0.202 0.000 1.361 631 Y HN 0.324 nan 8.280 nan 0.000 0.545 632 K N 0.105 120.703 120.400 0.331 0.000 2.542 632 K HA 0.658 4.978 4.320 0.000 0.000 0.259 632 K C -2.358 174.402 176.600 0.267 0.000 0.932 632 K CA -0.808 55.621 56.287 0.236 0.000 0.820 632 K CB 1.464 34.067 32.500 0.172 0.000 1.345 632 K HN 0.369 nan 8.250 nan 0.000 0.432 633 L N 2.095 123.478 121.223 0.268 0.000 2.343 633 L HA 0.631 4.971 4.340 0.000 0.000 0.275 633 L C -0.161 176.888 176.870 0.298 0.000 1.056 633 L CA -0.508 54.521 54.840 0.315 0.000 0.804 633 L CB 1.690 43.983 42.059 0.389 0.000 1.203 633 L HN 0.643 nan 8.230 nan 0.000 0.440 634 V N -0.859 119.237 119.914 0.302 0.000 3.102 634 V HA 0.663 4.783 4.120 0.000 0.000 0.312 634 V C -1.352 174.893 176.094 0.252 0.000 1.135 634 V CA -0.832 61.612 62.300 0.240 0.000 1.022 634 V CB 2.112 34.031 31.823 0.160 0.000 1.056 634 V HN 0.519 nan 8.190 nan 0.000 0.436 635 F N 2.340 122.290 119.950 0.001 0.000 2.520 635 F HA 0.814 5.341 4.527 0.000 0.000 0.322 635 F C -0.388 175.372 175.800 -0.067 0.000 1.103 635 F CA -0.835 57.077 58.000 -0.147 0.000 0.926 635 F CB 1.565 40.406 39.000 -0.266 0.000 1.154 635 F HN 0.784 nan 8.300 nan 0.000 0.453 636 c N 7.673 125.811 118.600 -0.770 0.000 2.653 636 c HA 0.388 4.958 4.570 0.000 0.000 0.291 636 c C -2.341 171.339 174.090 -0.683 0.000 1.064 636 c CA -1.397 54.653 56.329 -0.466 0.000 1.469 636 c CB 0.198 42.583 42.510 -0.210 0.000 1.861 636 c HN 0.566 nan 8.230 nan 0.000 0.434 637 P HA 0.313 nan 4.420 nan 0.000 0.268 637 P C -0.244 176.955 177.300 -0.168 0.000 1.208 637 P CA 0.806 63.708 63.100 -0.330 0.000 0.777 637 P CB 0.747 32.450 31.700 0.006 0.000 0.875 645 c N 0.984 119.589 118.600 0.007 0.000 2.335 645 c HA 0.907 5.477 4.570 0.000 0.000 0.363 645 c C 0.999 175.119 174.090 0.049 0.000 1.198 645 c CA -0.126 56.211 56.329 0.014 0.000 2.279 645 c CB 1.269 43.788 42.510 0.015 0.000 2.334 645 c HN 0.991 nan 8.230 nan 0.000 0.559 646 G N 0.833 109.682 108.800 0.082 0.000 2.662 646 G HA2 0.525 4.485 3.960 0.000 0.000 0.302 646 G HA3 0.525 4.485 3.960 0.000 0.000 0.302 646 G C -1.243 173.731 174.900 0.123 0.000 1.389 646 G CA -0.218 44.941 45.100 0.097 0.000 0.998 646 G HN 0.697 nan 8.290 nan 0.000 0.502 647 D N 0.249 120.713 120.400 0.107 0.000 2.352 647 D HA 0.148 4.788 4.640 0.000 0.000 0.238 647 D C 0.357 176.737 176.300 0.133 0.000 1.286 647 D CA 0.262 54.336 54.000 0.123 0.000 0.923 647 D CB 1.173 42.033 40.800 0.100 0.000 1.146 647 D HN 0.028 nan 8.370 nan 0.000 0.471 648 I N 1.239 121.900 120.570 0.153 0.000 2.405 648 I HA 0.315 4.485 4.170 0.000 0.000 0.280 648 I C 0.851 177.037 176.117 0.115 0.000 1.027 648 I CA -0.174 61.217 61.300 0.151 0.000 1.161 648 I CB 0.596 38.738 38.000 0.236 0.000 1.300 648 I HN 0.246 nan 8.210 nan 0.000 0.463 649 G N 6.740 115.586 108.800 0.076 0.000 2.828 649 G HA2 0.708 4.668 3.960 0.000 0.000 0.244 649 G HA3 0.708 4.668 3.960 0.000 0.000 0.244 649 G C -0.550 174.367 174.900 0.028 0.000 1.365 649 G CA -0.393 44.740 45.100 0.056 0.000 1.041 649 G HN 0.249 nan 8.290 nan 0.000 0.560 650 I N 0.479 121.055 120.570 0.009 0.000 2.406 650 I HA 0.397 4.567 4.170 0.000 0.000 0.290 650 I C -0.318 175.781 176.117 -0.030 0.000 0.999 650 I CA -0.765 60.520 61.300 -0.026 0.000 1.124 650 I CB 1.286 39.252 38.000 -0.056 0.000 1.289 650 I HN 0.285 nan 8.210 nan 0.000 0.441 651 S N 7.263 122.938 115.700 -0.042 0.000 2.577 651 S HA 0.475 4.945 4.470 0.000 0.000 0.294 651 S C -0.077 174.492 174.600 -0.052 0.000 1.161 651 S CA -0.632 57.545 58.200 -0.037 0.000 1.143 651 S CB 0.017 63.199 63.200 -0.030 0.000 0.991 651 S HN 0.312 nan 8.310 nan 0.000 0.475 652 I N 3.589 124.126 120.570 -0.054 0.000 2.826 652 I HA 0.012 4.182 4.170 0.000 0.000 0.295 652 I C 1.000 177.088 176.117 -0.048 0.000 1.213 652 I CA 0.261 61.524 61.300 -0.063 0.000 1.436 652 I CB -0.130 37.840 38.000 -0.050 0.000 1.348 652 I HN 0.604 nan 8.210 nan 0.000 0.570 653 D N 5.872 126.240 120.400 -0.053 0.000 2.371 653 D HA 0.087 4.727 4.640 0.000 0.000 0.256 653 D C 1.340 177.621 176.300 -0.031 0.000 1.193 653 D CA 0.443 54.418 54.000 -0.041 0.000 0.881 653 D CB 0.854 41.628 40.800 -0.043 0.000 1.143 653 D HN 0.655 nan 8.370 nan 0.000 0.473 654 H N 3.439 122.495 119.070 -0.024 0.000 2.256 654 H HA -0.108 4.448 4.556 0.000 0.000 0.301 654 H C 0.921 176.239 175.328 -0.016 0.000 1.062 654 H CA 1.607 57.645 56.048 -0.017 0.000 1.283 654 H CB -0.599 nan 29.762 nan 0.000 1.379 654 H HN 0.635 nan 8.280 nan 0.000 0.493 655 D N -0.043 120.347 120.400 -0.016 0.000 2.885 655 D HA 0.228 4.868 4.640 0.000 0.000 0.234 655 D C -0.064 176.226 176.300 -0.016 0.000 1.129 655 D CA 0.969 54.961 54.000 -0.014 0.000 0.991 655 D CB 0.271 41.063 40.800 -0.013 0.000 1.137 655 D HN 0.770 nan 8.370 nan 0.000 0.459 656 D N -0.681 119.709 120.400 -0.018 0.000 1.422 656 D HA -0.047 4.593 4.640 0.000 0.000 0.858 656 D C 1.439 177.725 176.300 -0.024 0.000 0.332 656 D CA 1.559 55.546 54.000 -0.021 0.000 1.358 656 D CB -0.667 40.118 40.800 -0.025 0.000 1.120 656 D HN 0.302 nan 8.370 nan 0.000 0.376 657 G N -0.323 108.459 108.800 -0.031 0.000 2.238 657 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 657 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 657 G C 0.416 175.279 174.900 -0.062 0.000 0.996 657 G CA 0.385 45.463 45.100 -0.037 0.000 0.632 657 G HN 0.583 nan 8.290 nan 0.000 0.503 658 T N 2.360 116.877 114.554 -0.062 0.000 2.891 658 T HA 0.233 4.583 4.350 0.000 0.000 0.296 658 T C 0.974 175.610 174.700 -0.107 0.000 1.025 658 T CA 0.397 62.448 62.100 -0.082 0.000 1.149 658 T CB 0.190 69.017 68.868 -0.068 0.000 1.007 658 T HN 0.379 nan 8.240 nan 0.000 0.528 659 R N 4.382 124.793 120.500 -0.149 0.000 3.268 659 R HA 0.150 4.490 4.340 0.000 0.000 0.217 659 R C 0.368 176.588 176.300 -0.134 0.000 1.568 659 R CA -0.211 55.781 56.100 -0.180 0.000 1.322 659 R CB 0.088 30.208 30.300 -0.300 0.000 1.280 659 R HN 0.433 nan 8.270 nan 0.000 0.667 660 R N 1.353 121.790 120.500 -0.104 0.000 2.491 660 R HA 0.081 4.421 4.340 0.000 0.000 0.283 660 R C -0.034 176.214 176.300 -0.086 0.000 1.072 660 R CA -0.533 55.511 56.100 -0.093 0.000 1.048 660 R CB 0.477 30.731 30.300 -0.077 0.000 0.983 660 R HN 0.175 nan 8.270 nan 0.000 0.450 661 L N 3.976 125.140 121.223 -0.098 0.000 2.367 661 L HA 0.227 4.567 4.340 0.000 0.000 0.275 661 L C -0.396 176.440 176.870 -0.057 0.000 1.129 661 L CA 0.354 55.149 54.840 -0.076 0.000 0.839 661 L CB 1.290 43.271 42.059 -0.130 0.000 1.133 661 L HN 0.494 nan 8.230 nan 0.000 0.453 662 V N 2.058 121.960 119.914 -0.020 0.000 3.242 662 V HA 0.496 4.616 4.120 0.000 0.000 0.298 662 V C -0.723 175.379 176.094 0.013 0.000 1.352 662 V CA -1.149 61.139 62.300 -0.020 0.000 1.052 662 V CB 1.585 33.392 31.823 -0.027 0.000 1.101 662 V HN 0.463 nan 8.190 nan 0.000 0.446 663 V N 1.479 121.395 119.914 0.003 0.000 2.408 663 V HA 0.752 4.872 4.120 0.000 0.000 0.267 663 V C 0.079 176.192 176.094 0.033 0.000 1.047 663 V CA 1.035 63.358 62.300 0.037 0.000 0.937 663 V CB 0.586 32.433 31.823 0.040 0.000 0.999 663 V HN 1.432 nan 8.190 nan 0.000 0.472 664 S N 4.760 120.487 115.700 0.045 0.000 2.672 664 S HA 0.460 4.930 4.470 0.000 0.000 0.291 664 S C 0.468 175.095 174.600 0.045 0.000 1.145 664 S CA -0.647 57.575 58.200 0.036 0.000 1.013 664 S CB 1.837 65.054 63.200 0.028 0.000 1.017 664 S HN 0.974 nan 8.310 nan 0.000 0.487 665 K N 4.686 125.110 120.400 0.040 0.000 2.057 665 K HA -0.025 4.295 4.320 0.000 0.000 0.206 665 K C 2.206 178.828 176.600 0.037 0.000 1.050 665 K CA 2.512 58.823 56.287 0.040 0.000 0.935 665 K CB -1.033 31.487 32.500 0.034 0.000 0.715 665 K HN 0.736 nan 8.250 nan 0.000 0.439 666 N N -0.220 118.498 118.700 0.031 0.000 2.132 666 N HA -0.122 4.618 4.740 0.000 0.000 0.191 666 N C 0.720 176.250 175.510 0.033 0.000 1.015 666 N CA 2.347 55.414 53.050 0.028 0.000 0.864 666 N CB -0.641 nan 38.487 nan 0.000 1.006 666 N HN 0.559 nan 8.380 nan 0.000 0.430 667 K N 0.238 120.661 120.400 0.038 0.000 2.561 667 K HA 0.620 4.940 4.320 0.000 0.000 0.254 667 K C -3.426 173.206 176.600 0.055 0.000 0.942 667 K CA -0.971 55.343 56.287 0.045 0.000 0.818 667 K CB 1.892 nan 32.500 nan 0.000 1.306 667 K HN 0.328 nan 8.250 nan 0.000 0.435 668 P HA 0.703 nan 4.420 nan 0.000 0.301 668 P C -0.996 176.354 177.300 0.084 0.000 1.309 668 P CA -0.740 62.409 63.100 0.082 0.000 0.782 668 P CB 1.216 32.968 31.700 0.087 0.000 1.282 669 L N 0.533 121.817 121.223 0.102 0.000 2.353 669 L HA 0.323 4.663 4.340 0.000 0.000 0.270 669 L C -1.005 175.926 176.870 0.103 0.000 1.003 669 L CA -0.742 54.157 54.840 0.099 0.000 0.862 669 L CB 0.783 42.905 42.059 0.104 0.000 1.221 669 L HN -0.051 nan 8.230 nan 0.000 0.430 670 V N 6.094 126.061 119.914 0.088 0.000 2.446 670 V HA 0.347 4.467 4.120 0.000 0.000 0.276 670 V C 0.361 176.484 176.094 0.048 0.000 1.030 670 V CA 0.134 62.481 62.300 0.079 0.000 1.033 670 V CB 0.682 32.548 31.823 0.072 0.000 0.993 670 V HN 0.629 nan 8.190 nan 0.000 0.477 671 V N 3.289 123.208 119.914 0.009 0.000 3.074 671 V HA 0.861 4.981 4.120 0.000 0.000 0.314 671 V C -0.764 175.163 176.094 -0.278 0.000 1.117 671 V CA -0.965 61.263 62.300 -0.119 0.000 1.014 671 V CB 2.106 33.840 31.823 -0.148 0.000 1.057 671 V HN 0.900 nan 8.190 nan 0.000 0.438 672 Q N 0.984 120.551 119.800 -0.390 0.000 2.271 672 Q HA 0.658 4.998 4.340 0.000 0.000 0.268 672 Q C -1.739 174.006 176.000 -0.424 0.000 1.021 672 Q CA -0.612 54.959 55.803 -0.386 0.000 0.802 672 Q CB 1.955 30.643 28.738 -0.084 0.000 1.282 672 Q HN 0.643 nan 8.270 nan 0.000 0.431 673 F N 0.912 120.919 119.950 0.095 0.000 2.380 673 F HA 0.406 4.933 4.527 0.000 0.000 0.325 673 F C 0.435 176.345 175.800 0.184 0.000 1.136 673 F CA -0.566 57.502 58.000 0.113 0.000 1.171 673 F CB 1.033 40.006 39.000 -0.044 0.000 1.230 673 F HN 0.594 nan 8.300 nan 0.000 0.554 674 Q N 2.622 122.686 119.800 0.441 0.000 2.350 674 Q HA 0.168 4.508 4.340 0.000 0.000 0.255 674 Q C -0.847 175.274 176.000 0.201 0.000 0.951 674 Q CA -0.919 55.070 55.803 0.310 0.000 0.751 674 Q CB 1.306 30.197 28.738 0.255 0.000 1.296 674 Q HN 0.487 nan 8.270 nan 0.000 0.453 675 K N 3.299 123.788 120.400 0.149 0.000 2.586 675 K HA -0.080 4.241 4.320 0.000 0.000 0.280 675 K C 0.631 177.019 176.600 -0.352 0.000 0.972 675 K CA 0.296 56.414 56.287 -0.282 0.000 1.040 675 K CB 0.602 32.999 32.500 -0.172 0.000 0.870 675 K HN 0.686 nan 8.250 nan 0.000 0.497 676 L N 2.445 123.351 121.223 -0.529 0.000 2.046 676 L HA -0.077 4.263 4.340 0.000 0.000 0.203 676 L C 1.123 177.827 176.870 -0.277 0.000 1.111 676 L CA 2.471 57.018 54.840 -0.488 0.000 0.769 676 L CB -1.708 40.051 42.059 -0.501 0.000 0.914 676 L HN 1.008 nan 8.230 nan 0.000 0.448 677 D N 0.000 120.258 120.400 -0.236 0.000 6.856 677 D HA 0.000 4.640 4.640 0.000 0.000 0.175 677 D CA 0.000 53.915 54.000 -0.142 0.000 0.868 677 D CB 0.000 40.736 40.800 -0.106 0.000 0.688 677 D HN 0.000 nan 8.370 nan 0.000 0.683