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 1avw_1_B DATA FIRST_RESID 501 DATA SEQUENCE DFVLDNEGNP LENGGTYYIL SDITAFGGIR AAPTGNERcP LTVVQSRNEL DATA SEQUENCE DKGIGTIISS PYRIRFIAEG HPLSLKFDSF AVIMLcVGIP TEWSVVEDLP DATA SEQUENCE EGPAVKIGEN KDAMDGWFRL ERVSXXEFNN YKLVFcPQXX XXDKcGDIGI 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 0.000 176.159 176.300 -0.234 0.000 2.045 501 D CA 0.000 53.823 54.000 -0.295 0.000 0.868 501 D CB 0.000 40.533 40.800 -0.445 0.000 0.688 502 F N 1.645 121.540 119.950 -0.091 0.000 2.529 502 F HA 0.407 4.934 4.527 -0.000 0.000 0.365 502 F C 1.125 176.848 175.800 -0.128 0.000 1.102 502 F CA -0.887 57.034 58.000 -0.131 0.000 1.271 502 F CB 0.640 39.544 39.000 -0.160 0.000 1.120 502 F HN 0.007 nan 8.300 nan 0.000 0.579 503 V N 5.188 125.085 119.914 -0.027 0.000 2.585 503 V HA 0.076 4.196 4.120 0.000 0.000 0.296 503 V C 0.309 176.274 176.094 -0.216 0.000 1.035 503 V CA -0.278 61.838 62.300 -0.307 0.000 1.084 503 V CB 0.425 31.847 31.823 -0.667 0.000 0.953 503 V HN 0.457 nan 8.190 nan 0.000 0.483 504 L N 4.577 125.781 121.223 -0.032 0.000 2.334 504 L HA 0.536 4.876 4.340 0.000 0.000 0.276 504 L C 0.074 177.025 176.870 0.136 0.000 1.014 504 L CA -0.984 53.888 54.840 0.053 0.000 0.815 504 L CB 1.782 43.928 42.059 0.144 0.000 1.268 504 L HN 0.743 nan 8.230 nan 0.000 0.428 505 D N 0.405 120.860 120.400 0.091 0.000 2.414 505 D HA -0.011 4.629 4.640 0.000 0.000 0.259 505 D C 0.651 177.089 176.300 0.230 0.000 1.269 505 D CA -0.483 53.645 54.000 0.214 0.000 1.028 505 D CB 0.256 41.206 40.800 0.250 0.000 1.093 505 D HN 0.563 nan 8.370 nan 0.000 0.545 506 N N -1.339 117.503 118.700 0.235 0.000 2.461 506 N HA -0.086 4.654 4.740 0.000 0.000 0.188 506 N C 0.217 175.820 175.510 0.155 0.000 1.134 506 N CA 0.346 53.513 53.050 0.194 0.000 0.878 506 N CB -0.234 38.358 38.487 0.175 0.000 0.972 506 N HN 0.599 nan 8.380 nan 0.000 0.456 507 E N -0.780 119.505 120.200 0.143 0.000 2.476 507 E HA 0.228 4.579 4.350 0.000 0.000 0.196 507 E C 0.496 177.145 176.600 0.082 0.000 1.029 507 E CA 0.105 56.568 56.400 0.105 0.000 0.896 507 E CB 0.075 29.834 29.700 0.099 0.000 1.012 507 E HN 0.448 nan 8.360 nan 0.000 0.475 508 G N 1.772 110.626 108.800 0.091 0.000 2.159 508 G HA2 -0.232 3.728 3.960 0.000 0.000 0.256 508 G HA3 -0.232 3.728 3.960 0.000 0.000 0.256 508 G C -0.123 174.792 174.900 0.024 0.000 0.977 508 G CA -0.192 44.945 45.100 0.061 0.000 0.652 508 G HN 0.165 nan 8.290 nan 0.000 0.531 509 N N 1.390 120.102 118.700 0.020 0.000 2.473 509 N HA 0.517 5.257 4.740 0.000 0.000 0.291 509 N C -2.665 172.777 175.510 -0.113 0.000 1.083 509 N CA -1.561 51.460 53.050 -0.048 0.000 0.951 509 N CB 1.495 39.977 38.487 -0.009 0.000 1.164 509 N HN 0.046 nan 8.380 nan 0.000 0.480 510 P HA 0.037 nan 4.420 nan 0.000 0.266 510 P C 0.075 177.209 177.300 -0.276 0.000 1.195 510 P CA 0.039 62.890 63.100 -0.415 0.000 0.768 510 P CB 0.612 31.658 31.700 -1.091 0.000 0.838 511 L N 2.646 123.702 121.223 -0.278 0.000 2.453 511 L HA 0.071 4.411 4.340 0.000 0.000 0.272 511 L C 1.052 177.937 176.870 0.024 0.000 1.182 511 L CA 0.249 54.897 54.840 -0.319 0.000 0.858 511 L CB -0.167 41.456 42.059 -0.727 0.000 1.120 511 L HN 0.384 nan 8.230 nan 0.000 0.474 512 E N 2.421 122.748 120.200 0.211 0.000 2.316 512 E HA 0.004 4.354 4.350 0.000 0.000 0.275 512 E C -0.028 176.606 176.600 0.057 0.000 1.029 512 E CA -0.404 56.103 56.400 0.179 0.000 0.871 512 E CB 0.531 30.330 29.700 0.165 0.000 1.022 512 E HN 0.308 nan 8.360 nan 0.000 0.418 513 N N 2.354 121.029 118.700 -0.042 0.000 2.416 513 N HA 0.006 4.747 4.740 0.000 0.000 0.271 513 N C 0.503 175.991 175.510 -0.035 0.000 1.245 513 N CA 1.127 54.145 53.050 -0.053 0.000 0.940 513 N CB 0.349 38.788 38.487 -0.080 0.000 1.175 513 N HN 0.734 nan 8.380 nan 0.000 0.483 514 G N 1.629 110.422 108.800 -0.012 0.000 2.179 514 G HA2 -0.164 3.796 3.960 0.000 0.000 0.220 514 G HA3 -0.164 3.796 3.960 0.000 0.000 0.220 514 G C 0.480 175.386 174.900 0.011 0.000 0.990 514 G CA -0.018 45.078 45.100 -0.007 0.000 0.646 514 G HN 0.885 nan 8.290 nan 0.000 0.517 515 G N -0.674 108.169 108.800 0.073 0.000 2.562 515 G HA2 0.571 4.531 3.960 0.000 0.000 0.275 515 G HA3 0.571 4.531 3.960 0.000 0.000 0.275 515 G C -0.117 174.771 174.900 -0.020 0.000 1.196 515 G CA 0.596 45.721 45.100 0.042 0.000 0.908 515 G HN 0.602 nan 8.290 nan 0.000 0.524 516 T N 0.413 114.788 114.554 -0.298 0.000 2.779 516 T HA 0.533 4.883 4.350 0.000 0.000 0.280 516 T C -1.366 172.943 174.700 -0.652 0.000 0.987 516 T CA 0.099 62.027 62.100 -0.287 0.000 0.966 516 T CB 0.842 69.578 68.868 -0.220 0.000 0.933 516 T HN 0.352 nan 8.240 nan 0.000 0.442 517 Y N 0.687 120.931 120.300 -0.093 0.000 2.492 517 Y HA 0.467 5.017 4.550 -0.000 0.000 0.346 517 Y C -0.648 175.241 175.900 -0.018 0.000 0.997 517 Y CA -1.465 56.614 58.100 -0.035 0.000 1.025 517 Y CB 1.257 39.788 38.460 0.119 0.000 1.263 517 Y HN 0.537 nan 8.280 nan 0.000 0.454 518 Y N 2.841 123.298 120.300 0.263 0.000 2.359 518 Y HA 0.303 4.853 4.550 0.000 0.000 0.330 518 Y C 0.259 176.312 175.900 0.255 0.000 1.143 518 Y CA -0.536 57.698 58.100 0.223 0.000 1.318 518 Y CB 0.331 38.876 38.460 0.142 0.000 1.234 518 Y HN 0.340 nan 8.280 nan 0.000 0.522 519 I N 5.794 126.591 120.570 0.377 0.000 2.307 519 I HA 0.222 4.392 4.170 0.000 0.000 0.287 519 I C -0.618 175.559 176.117 0.100 0.000 1.054 519 I CA -0.109 61.295 61.300 0.173 0.000 1.218 519 I CB 0.050 38.192 38.000 0.236 0.000 1.398 519 I HN 0.353 nan 8.210 nan 0.000 0.475 520 L N 4.159 125.390 121.223 0.013 0.000 2.344 520 L HA 0.428 4.768 4.340 0.000 0.000 0.272 520 L C 0.710 177.575 176.870 -0.009 0.000 1.035 520 L CA -0.587 54.268 54.840 0.025 0.000 0.807 520 L CB 1.737 43.817 42.059 0.035 0.000 1.237 520 L HN 0.493 nan 8.230 nan 0.000 0.442 521 S N 0.222 115.942 115.700 0.033 0.000 2.572 521 S HA -0.025 4.445 4.470 0.000 0.000 0.279 521 S C 0.953 175.560 174.600 0.011 0.000 1.341 521 S CA -0.431 57.802 58.200 0.055 0.000 1.043 521 S CB 0.616 63.911 63.200 0.157 0.000 0.887 521 S HN 0.785 nan 8.310 nan 0.000 0.516 522 D N 3.339 123.741 120.400 0.003 0.000 2.224 522 D HA -0.081 4.559 4.640 0.000 0.000 0.205 522 D C 1.143 177.408 176.300 -0.058 0.000 0.965 522 D CA 0.656 54.633 54.000 -0.038 0.000 0.852 522 D CB -0.513 40.265 40.800 -0.038 0.000 0.947 522 D HN 0.684 nan 8.370 nan 0.000 0.494 523 I N -1.383 119.181 120.570 -0.010 0.000 2.676 523 I HA 0.320 4.490 4.170 0.000 0.000 0.309 523 I C 1.011 177.090 176.117 -0.064 0.000 0.990 523 I CA -0.663 60.613 61.300 -0.040 0.000 1.168 523 I CB 1.607 39.606 38.000 -0.002 0.000 1.343 523 I HN -0.290 nan 8.210 nan 0.000 0.482 524 T N 0.287 114.775 114.554 -0.109 0.000 3.160 524 T HA 0.145 4.495 4.350 0.000 0.000 0.257 524 T C 1.417 175.990 174.700 -0.211 0.000 1.147 524 T CA 0.492 62.516 62.100 -0.127 0.000 1.064 524 T CB -0.127 68.672 68.868 -0.114 0.000 0.949 524 T HN 0.776 nan 8.240 nan 0.000 0.526 525 A N 0.549 123.168 122.820 -0.336 0.000 1.970 525 A HA 0.453 4.773 4.320 0.000 0.000 0.216 525 A C 0.422 177.399 177.584 -1.011 0.000 1.170 525 A CA 0.275 51.877 52.037 -0.726 0.000 0.645 525 A CB -0.221 18.186 19.000 -0.988 0.000 0.816 525 A HN 0.491 nan 8.150 nan 0.000 0.447 526 F N -2.470 117.459 119.950 -0.035 0.000 2.611 526 F HA 0.633 5.160 4.527 0.000 0.000 0.324 526 F C 1.018 176.795 175.800 -0.037 0.000 1.061 526 F CA -0.786 57.194 58.000 -0.033 0.000 0.954 526 F CB 0.842 39.826 39.000 -0.026 0.000 1.301 526 F HN 0.089 nan 8.300 nan 0.000 0.482 527 G N -0.327 108.572 108.800 0.165 0.000 2.531 527 G HA2 0.517 4.477 3.960 0.000 0.000 0.253 527 G HA3 0.517 4.477 3.960 0.000 0.000 0.253 527 G C 0.109 175.053 174.900 0.073 0.000 1.439 527 G CA -0.224 44.915 45.100 0.066 0.000 1.056 527 G HN 0.887 nan 8.290 nan 0.000 0.555 528 G N -1.625 107.195 108.800 0.033 0.000 2.532 528 G HA2 0.459 4.419 3.960 0.000 0.000 0.291 528 G HA3 0.459 4.419 3.960 0.000 0.000 0.291 528 G C -0.312 174.634 174.900 0.078 0.000 1.349 528 G CA -0.699 44.440 45.100 0.066 0.000 1.038 528 G HN 0.390 nan 8.290 nan 0.000 0.518 529 I N 0.780 121.441 120.570 0.151 0.000 2.365 529 I HA 0.415 4.585 4.170 0.000 0.000 0.291 529 I C 0.698 176.894 176.117 0.132 0.000 1.004 529 I CA -0.091 61.316 61.300 0.178 0.000 1.311 529 I CB 0.918 39.124 38.000 0.345 0.000 1.401 529 I HN 0.769 nan 8.210 nan 0.000 0.491 530 R N 4.676 125.152 120.500 -0.039 0.000 3.015 530 R HA 0.934 5.274 4.340 0.000 0.000 0.258 530 R C -1.465 174.594 176.300 -0.401 0.000 1.172 530 R CA -1.016 54.844 56.100 -0.400 0.000 1.003 530 R CB 1.516 31.598 30.300 -0.363 0.000 1.326 530 R HN 0.450 nan 8.270 nan 0.000 0.449 531 A N 0.181 122.636 122.820 -0.609 0.000 2.350 531 A HA 0.869 5.189 4.320 0.000 0.000 0.324 531 A C -1.100 176.372 177.584 -0.187 0.000 1.118 531 A CA -0.311 51.532 52.037 -0.323 0.000 0.783 531 A CB 1.720 20.527 19.000 -0.322 0.000 1.236 531 A HN 0.937 nan 8.150 nan 0.000 0.457 532 A N 2.643 125.412 122.820 -0.085 0.000 2.549 532 A HA 0.897 5.217 4.320 0.000 0.000 0.297 532 A C -3.188 174.388 177.584 -0.014 0.000 1.061 532 A CA -1.652 50.358 52.037 -0.045 0.000 0.690 532 A CB 1.538 20.506 19.000 -0.054 0.000 1.287 532 A HN 0.570 nan 8.150 nan 0.000 0.402 533 P HA 0.418 nan 4.420 nan 0.000 0.275 533 P C -0.340 176.956 177.300 -0.007 0.000 1.228 533 P CA 0.273 63.377 63.100 0.006 0.000 0.786 533 P CB 1.382 33.090 31.700 0.013 0.000 0.927 534 T N 0.911 115.460 114.554 -0.009 0.000 2.916 534 T HA 0.571 4.921 4.350 0.000 0.000 0.305 534 T C 0.334 175.027 174.700 -0.011 0.000 1.119 534 T CA 0.695 62.786 62.100 -0.014 0.000 1.008 534 T CB 1.130 69.984 68.868 -0.024 0.000 1.129 534 T HN 0.754 nan 8.240 nan 0.000 0.480 535 G N 3.673 112.467 108.800 -0.011 0.000 2.629 535 G HA2 -0.290 3.670 3.960 0.000 0.000 0.313 535 G HA3 -0.290 3.670 3.960 0.000 0.000 0.313 535 G C 0.543 175.440 174.900 -0.005 0.000 1.217 535 G CA 0.543 45.638 45.100 -0.009 0.000 0.994 535 G HN 0.692 nan 8.290 nan 0.000 0.549 536 N N 2.411 121.109 118.700 -0.004 0.000 2.276 536 N HA 0.142 4.882 4.740 0.000 0.000 0.212 536 N C 0.318 175.829 175.510 0.000 0.000 1.127 536 N CA 0.350 53.398 53.050 -0.002 0.000 0.834 536 N CB 0.351 38.836 38.487 -0.002 0.000 1.014 536 N HN 0.659 nan 8.380 nan 0.000 0.491 537 E N 0.669 120.869 120.200 0.001 0.000 2.414 537 E HA -0.016 4.334 4.350 0.000 0.000 0.263 537 E C 1.087 177.692 176.600 0.008 0.000 1.000 537 E CA 0.138 56.541 56.400 0.006 0.000 0.914 537 E CB 0.709 30.413 29.700 0.007 0.000 0.948 537 E HN 0.327 nan 8.360 nan 0.000 0.444 538 R N 1.163 121.669 120.500 0.010 0.000 2.397 538 R HA 0.262 4.602 4.340 0.000 0.000 0.241 538 R C -0.181 176.129 176.300 0.017 0.000 0.914 538 R CA -0.270 55.837 56.100 0.011 0.000 1.071 538 R CB 0.091 30.395 30.300 0.007 0.000 1.116 538 R HN 0.213 nan 8.270 nan 0.000 0.524 539 c N 1.662 120.277 118.600 0.024 0.000 2.667 539 c HA 0.507 5.077 4.570 0.000 0.000 0.323 539 c C -2.490 171.634 174.090 0.057 0.000 1.214 539 c CA -2.009 54.343 56.329 0.038 0.000 1.721 539 c CB 2.586 45.117 42.510 0.035 0.000 2.275 539 c HN 0.203 nan 8.230 nan 0.000 0.491 540 P HA 0.158 nan 4.420 nan 0.000 0.263 540 P C -0.021 177.353 177.300 0.124 0.000 1.601 540 P CA 0.714 63.879 63.100 0.107 0.000 1.161 540 P CB -0.126 31.680 31.700 0.176 0.000 1.730 541 L N 0.855 122.120 121.223 0.070 0.000 2.664 541 L HA 0.158 4.498 4.340 0.000 0.000 0.233 541 L C 0.714 177.598 176.870 0.024 0.000 1.113 541 L CA 0.402 55.282 54.840 0.067 0.000 0.896 541 L CB 0.164 42.250 42.059 0.045 0.000 1.163 541 L HN 0.115 nan 8.230 nan 0.000 0.497 542 T N 0.902 115.452 114.554 -0.005 0.000 2.795 542 T HA 0.351 4.701 4.350 0.000 0.000 0.282 542 T C 0.048 174.697 174.700 -0.084 0.000 0.980 542 T CA -0.248 61.821 62.100 -0.051 0.000 1.012 542 T CB 2.477 71.315 68.868 -0.050 0.000 0.936 542 T HN -0.271 nan 8.240 nan 0.000 0.457 543 V N 5.219 125.035 119.914 -0.163 0.000 2.427 543 V HA 0.418 4.538 4.120 0.000 0.000 0.268 543 V C 0.403 176.377 176.094 -0.200 0.000 1.046 543 V CA -0.311 61.838 62.300 -0.252 0.000 0.970 543 V CB 0.359 31.787 31.823 -0.658 0.000 1.001 543 V HN 0.767 nan 8.190 nan 0.000 0.476 544 V N 2.631 122.462 119.914 -0.138 0.000 3.040 544 V HA 0.617 4.737 4.120 0.000 0.000 0.312 544 V C -0.582 175.463 176.094 -0.081 0.000 1.115 544 V CA -0.996 61.239 62.300 -0.109 0.000 0.998 544 V CB 1.943 33.711 31.823 -0.091 0.000 1.042 544 V HN 0.782 nan 8.190 nan 0.000 0.433 545 Q N 1.761 121.509 119.800 -0.087 0.000 2.296 545 Q HA 0.416 4.756 4.340 0.000 0.000 0.257 545 Q C 0.156 176.131 176.000 -0.041 0.000 0.942 545 Q CA -0.138 55.625 55.803 -0.066 0.000 0.939 545 Q CB 1.353 30.011 28.738 -0.134 0.000 1.198 545 Q HN 1.078 nan 8.270 nan 0.000 0.429 546 S N 3.241 118.939 115.700 -0.002 0.000 2.552 546 S HA 0.030 4.500 4.470 0.000 0.000 0.289 546 S C 0.899 175.561 174.600 0.104 0.000 1.304 546 S CA 0.148 58.361 58.200 0.021 0.000 1.063 546 S CB 0.477 63.680 63.200 0.004 0.000 0.848 546 S HN 0.780 nan 8.310 nan 0.000 0.499 547 R N 2.269 122.831 120.500 0.104 0.000 2.276 547 R HA 0.063 4.403 4.340 0.000 0.000 0.196 547 R C 0.212 176.571 176.300 0.098 0.000 0.961 547 R CA 0.049 56.262 56.100 0.188 0.000 1.024 547 R CB -0.131 30.251 30.300 0.136 0.000 0.940 547 R HN 0.553 nan 8.270 nan 0.000 0.480 548 N N 1.781 120.507 118.700 0.044 0.000 2.401 548 N HA -0.038 4.702 4.740 0.000 0.000 0.255 548 N C 0.127 175.631 175.510 -0.010 0.000 1.110 548 N CA 0.219 53.270 53.050 0.002 0.000 0.949 548 N CB 1.231 39.711 38.487 -0.011 0.000 1.110 548 N HN -0.044 nan 8.380 nan 0.000 0.490 549 E N 2.723 122.900 120.200 -0.038 0.000 2.204 549 E HA -0.097 4.253 4.350 0.000 0.000 0.195 549 E C 1.046 177.615 176.600 -0.052 0.000 0.990 549 E CA 0.799 57.165 56.400 -0.057 0.000 0.821 549 E CB 0.080 29.727 29.700 -0.090 0.000 0.750 549 E HN 0.544 nan 8.360 nan 0.000 0.477 550 L N 0.814 122.007 121.223 -0.050 0.000 2.492 550 L HA 0.045 4.385 4.340 0.000 0.000 0.223 550 L C 0.375 177.201 176.870 -0.074 0.000 1.132 550 L CA 0.740 55.545 54.840 -0.058 0.000 0.850 550 L CB -0.749 41.281 42.059 -0.049 0.000 0.966 550 L HN 0.097 nan 8.230 nan 0.000 0.454 551 D N 0.362 120.723 120.400 -0.064 0.000 2.336 551 D HA 0.032 4.672 4.640 0.000 0.000 0.249 551 D C 1.201 177.433 176.300 -0.113 0.000 1.213 551 D CA 0.081 54.032 54.000 -0.081 0.000 0.870 551 D CB 1.018 41.787 40.800 -0.051 0.000 1.076 551 D HN -0.138 nan 8.370 nan 0.000 0.483 552 K N 2.591 122.862 120.400 -0.215 0.000 2.217 552 K HA 0.142 4.462 4.320 0.000 0.000 0.202 552 K C 1.265 177.762 176.600 -0.171 0.000 1.051 552 K CA 0.726 56.798 56.287 -0.358 0.000 0.952 552 K CB -0.375 31.545 32.500 -0.967 0.000 0.736 552 K HN 0.741 nan 8.250 nan 0.000 0.453 553 G N 1.034 109.779 108.800 -0.091 0.000 2.548 553 G HA2 -0.228 3.732 3.960 0.000 0.000 0.208 553 G HA3 -0.228 3.732 3.960 0.000 0.000 0.208 553 G C -0.651 174.296 174.900 0.078 0.000 1.308 553 G CA -0.596 44.506 45.100 0.004 0.000 0.924 553 G HN 0.099 nan 8.290 nan 0.000 0.540 554 I N 1.855 122.448 120.570 0.039 0.000 2.392 554 I HA 0.529 4.700 4.170 0.000 0.000 0.295 554 I C 1.406 177.706 176.117 0.306 0.000 0.985 554 I CA -0.170 61.154 61.300 0.039 0.000 1.221 554 I CB 1.626 39.317 38.000 -0.514 0.000 1.366 554 I HN 0.898 nan 8.210 nan 0.000 0.467 555 G N 3.818 112.749 108.800 0.219 0.000 2.305 555 G HA2 0.253 4.213 3.960 0.000 0.000 0.243 555 G HA3 0.253 4.213 3.960 0.000 0.000 0.243 555 G C -0.240 174.795 174.900 0.225 0.000 1.288 555 G CA -0.033 45.087 45.100 0.033 0.000 0.901 555 G HN 0.562 nan 8.290 nan 0.000 0.516 556 T N 2.989 117.663 114.554 0.200 0.000 2.797 556 T HA 0.380 4.730 4.350 0.000 0.000 0.279 556 T C 0.469 175.189 174.700 0.033 0.000 0.991 556 T CA -0.196 61.998 62.100 0.156 0.000 0.979 556 T CB 1.256 70.175 68.868 0.084 0.000 0.943 556 T HN 0.359 nan 8.240 nan 0.000 0.444 557 I N 4.021 124.582 120.570 -0.016 0.000 2.337 557 I HA 0.313 4.483 4.170 0.000 0.000 0.291 557 I C -0.078 175.982 176.117 -0.094 0.000 1.046 557 I CA -0.225 61.058 61.300 -0.028 0.000 1.324 557 I CB 0.357 38.352 38.000 -0.010 0.000 1.409 557 I HN 0.441 nan 8.210 nan 0.000 0.494 558 I N 6.707 127.243 120.570 -0.056 0.000 2.330 558 I HA 0.331 4.501 4.170 0.000 0.000 0.289 558 I C 0.008 176.075 176.117 -0.083 0.000 1.001 558 I CA -0.078 61.143 61.300 -0.132 0.000 1.193 558 I CB 1.275 39.150 38.000 -0.209 0.000 1.345 558 I HN 0.614 nan 8.210 nan 0.000 0.461 559 S N 3.456 119.116 115.700 -0.067 0.000 2.564 559 S HA 0.634 5.104 4.470 0.000 0.000 0.274 559 S C -0.812 173.773 174.600 -0.024 0.000 1.124 559 S CA -0.753 57.427 58.200 -0.035 0.000 0.869 559 S CB 2.143 65.335 63.200 -0.014 0.000 1.105 559 S HN 0.461 nan 8.310 nan 0.000 0.472 560 S N 1.354 117.032 115.700 -0.037 0.000 2.501 560 S HA 0.640 5.110 4.470 0.000 0.000 0.301 560 S C -1.696 172.823 174.600 -0.135 0.000 1.096 560 S CA -2.103 56.040 58.200 -0.094 0.000 1.063 560 S CB 1.135 64.338 63.200 0.006 0.000 1.042 560 S HN 0.669 nan 8.310 nan 0.000 0.494 561 P HA -0.097 nan 4.420 nan 0.000 0.216 561 P C -0.038 177.142 177.300 -0.201 0.000 1.150 561 P CA 0.937 63.878 63.100 -0.265 0.000 0.837 561 P CB -0.222 31.221 31.700 -0.428 0.000 0.786 562 Y N 0.977 121.148 120.300 -0.214 0.000 2.712 562 Y HA -0.032 4.518 4.550 0.000 0.000 0.333 562 Y C 1.898 177.730 175.900 -0.112 0.000 1.225 562 Y CA 0.178 58.170 58.100 -0.180 0.000 1.499 562 Y CB -0.100 38.202 38.460 -0.263 0.000 1.288 562 Y HN -0.111 nan 8.280 nan 0.000 0.575 563 R N 3.969 124.523 120.500 0.089 0.000 3.192 563 R HA 0.186 4.526 4.340 0.000 0.000 0.264 563 R C -0.108 176.181 176.300 -0.018 0.000 1.464 563 R CA -0.155 55.953 56.100 0.012 0.000 1.309 563 R CB -0.496 29.803 30.300 -0.003 0.000 1.283 563 R HN 0.615 nan 8.270 nan 0.000 0.584 564 I N 0.554 121.125 120.570 0.002 0.000 2.581 564 I HA 0.026 4.196 4.170 0.000 0.000 0.288 564 I C 1.782 177.815 176.117 -0.141 0.000 1.047 564 I CA -0.300 60.983 61.300 -0.028 0.000 1.374 564 I CB 1.119 39.170 38.000 0.085 0.000 1.423 564 I HN 0.130 nan 8.210 nan 0.000 0.549 565 R N 4.503 124.814 120.500 -0.315 0.000 2.092 565 R HA -0.002 4.338 4.340 0.000 0.000 0.231 565 R C -0.461 175.365 176.300 -0.790 0.000 1.119 565 R CA 1.182 56.898 56.100 -0.641 0.000 0.970 565 R CB 0.090 29.793 30.300 -0.995 0.000 0.864 565 R HN 0.476 nan 8.270 nan 0.000 0.440 566 F N 0.044 119.805 119.950 -0.314 0.000 2.556 566 F HA 0.387 4.914 4.527 0.000 0.000 0.327 566 F C 0.226 175.870 175.800 -0.261 0.000 1.059 566 F CA -1.501 56.232 58.000 -0.445 0.000 0.953 566 F CB 0.965 39.338 39.000 -1.045 0.000 1.227 566 F HN -0.244 nan 8.300 nan 0.000 0.478 567 I N 2.394 122.948 120.570 -0.026 0.000 2.452 567 I HA 0.297 4.468 4.170 0.000 0.000 0.287 567 I C 0.385 176.491 176.117 -0.020 0.000 1.079 567 I CA -0.174 61.089 61.300 -0.062 0.000 1.387 567 I CB -0.112 37.763 38.000 -0.210 0.000 1.404 567 I HN 0.599 nan 8.210 nan 0.000 0.522 568 A N 6.614 129.355 122.820 -0.131 0.000 2.325 568 A HA 0.438 4.758 4.320 0.000 0.000 0.333 568 A C 0.196 177.621 177.584 -0.265 0.000 1.155 568 A CA -0.714 51.178 52.037 -0.242 0.000 0.814 568 A CB 0.563 19.146 19.000 -0.694 0.000 1.206 568 A HN 0.724 nan 8.150 nan 0.000 0.482 569 E N 0.165 120.278 120.200 -0.145 0.000 2.502 569 E HA 0.269 4.619 4.350 0.000 0.000 0.261 569 E C 1.200 177.777 176.600 -0.039 0.000 0.974 569 E CA 1.297 57.668 56.400 -0.048 0.000 0.936 569 E CB 0.219 29.933 29.700 0.024 0.000 0.926 569 E HN 1.348 nan 8.360 nan 0.000 0.459 570 G N 2.780 111.607 108.800 0.045 0.000 2.234 570 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 570 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 570 G C 0.020 175.033 174.900 0.188 0.000 0.987 570 G CA 0.207 45.366 45.100 0.098 0.000 0.625 570 G HN 0.766 nan 8.290 nan 0.000 0.532 571 H N 2.677 121.765 119.070 0.030 0.000 2.732 571 H HA 0.299 4.856 4.556 0.001 0.000 0.351 571 H C -1.913 173.390 175.328 -0.042 0.000 1.090 571 H CA -1.077 54.994 56.048 0.039 0.000 1.431 571 H CB 1.030 30.836 29.762 0.074 0.000 1.447 571 H HN 0.196 nan 8.280 nan 0.000 0.582 572 P HA 0.030 nan 4.420 nan 0.000 0.268 572 P C -0.699 176.449 177.300 -0.253 0.000 1.204 572 P CA 0.426 63.323 63.100 -0.338 0.000 0.768 572 P CB 0.890 31.884 31.700 -1.176 0.000 0.842 573 L N 1.372 122.654 121.223 0.098 0.000 2.354 573 L HA 0.564 4.904 4.340 0.000 0.000 0.264 573 L C 0.456 177.602 176.870 0.460 0.000 1.008 573 L CA -0.860 54.084 54.840 0.174 0.000 0.819 573 L CB 2.152 44.288 42.059 0.129 0.000 1.339 573 L HN 0.295 nan 8.230 nan 0.000 0.420 574 S N 1.262 117.143 115.700 0.303 0.000 2.482 574 S HA 0.801 5.271 4.470 0.000 0.000 0.303 574 S C -0.982 173.617 174.600 -0.001 0.000 1.091 574 S CA -0.451 57.916 58.200 0.278 0.000 1.057 574 S CB 0.907 64.262 63.200 0.259 0.000 1.031 574 S HN 0.370 nan 8.310 nan 0.000 0.485 575 L N 4.625 125.740 121.223 -0.180 0.000 2.346 575 L HA 0.696 5.036 4.340 0.000 0.000 0.276 575 L C -0.569 175.965 176.870 -0.561 0.000 1.006 575 L CA -0.338 54.112 54.840 -0.650 0.000 0.817 575 L CB 1.838 42.973 42.059 -1.539 0.000 1.272 575 L HN 0.734 nan 8.230 nan 0.000 0.421 576 K N 1.381 121.527 120.400 -0.422 0.000 2.523 576 K HA 0.626 4.947 4.320 0.000 0.000 0.257 576 K C -1.309 175.279 176.600 -0.020 0.000 0.932 576 K CA -0.661 55.538 56.287 -0.147 0.000 0.812 576 K CB 1.304 33.819 32.500 0.026 0.000 1.326 576 K HN 0.013 nan 8.250 nan 0.000 0.433 577 F N 1.780 121.910 119.950 0.300 0.000 2.529 577 F HA 0.128 4.656 4.527 0.000 0.000 0.365 577 F C 1.092 177.034 175.800 0.237 0.000 1.102 577 F CA 0.057 58.235 58.000 0.296 0.000 1.271 577 F CB 0.441 39.667 39.000 0.377 0.000 1.120 577 F HN 0.703 nan 8.300 nan 0.000 0.579 578 D N 1.019 121.661 120.400 0.404 0.000 2.362 578 D HA 0.005 4.645 4.640 0.000 0.000 0.238 578 D C -0.245 176.267 176.300 0.353 0.000 1.212 578 D CA 0.065 54.227 54.000 0.271 0.000 0.902 578 D CB 0.712 41.613 40.800 0.169 0.000 1.180 578 D HN 0.419 nan 8.370 nan 0.000 0.445 579 S N 0.723 116.554 115.700 0.218 0.000 2.563 579 S HA 0.273 4.743 4.470 0.000 0.000 0.294 579 S C -0.204 174.551 174.600 0.258 0.000 1.279 579 S CA 0.005 58.300 58.200 0.158 0.000 1.069 579 S CB -0.375 62.863 63.200 0.063 0.000 0.828 579 S HN 0.360 nan 8.310 nan 0.000 0.497 580 F N -0.394 119.577 119.950 0.035 0.000 2.629 580 F HA 0.850 5.377 4.527 -0.000 0.000 0.316 580 F C -0.298 175.502 175.800 0.000 0.000 1.081 580 F CA -1.903 56.098 58.000 0.002 0.000 0.954 580 F CB 0.739 39.709 39.000 -0.051 0.000 1.337 580 F HN 0.486 nan 8.300 nan 0.000 0.474 581 A N 1.774 124.687 122.820 0.155 0.000 2.409 581 A HA 0.630 4.950 4.320 0.000 0.000 0.267 581 A C -0.266 177.330 177.584 0.021 0.000 1.127 581 A CA 0.034 52.092 52.037 0.035 0.000 0.795 581 A CB -0.316 18.721 19.000 0.062 0.000 1.061 581 A HN 1.510 nan 8.150 nan 0.000 0.502 582 V N 1.761 121.625 119.914 -0.083 0.000 3.074 582 V HA 0.754 4.874 4.120 0.000 0.000 0.314 582 V C 0.275 176.349 176.094 -0.033 0.000 1.117 582 V CA -1.054 61.211 62.300 -0.057 0.000 1.014 582 V CB 1.202 32.936 31.823 -0.148 0.000 1.057 582 V HN 1.016 nan 8.190 nan 0.000 0.438 583 I N -0.233 120.330 120.570 -0.013 0.000 2.993 583 I HA 0.209 4.379 4.170 0.000 0.000 0.286 583 I C 1.569 177.673 176.117 -0.022 0.000 1.215 583 I CA -0.194 61.100 61.300 -0.010 0.000 1.393 583 I CB 0.365 38.364 38.000 -0.001 0.000 1.371 583 I HN 0.760 nan 8.210 nan 0.000 0.602 584 M N 2.448 122.038 119.600 -0.017 0.000 2.202 584 M HA -0.107 4.373 4.480 0.000 0.000 0.262 584 M C 1.753 178.042 176.300 -0.019 0.000 1.063 584 M CA 1.852 57.141 55.300 -0.020 0.000 1.097 584 M CB -0.177 32.415 32.600 -0.014 0.000 1.382 584 M HN 0.673 nan 8.290 nan 0.000 0.413 585 L N -1.483 119.732 121.223 -0.013 0.000 2.456 585 L HA -0.202 4.138 4.340 0.000 0.000 0.224 585 L C 1.505 178.366 176.870 -0.014 0.000 1.148 585 L CA 0.394 55.228 54.840 -0.010 0.000 0.825 585 L CB -0.256 41.800 42.059 -0.005 0.000 0.937 585 L HN 0.428 nan 8.230 nan 0.000 0.450 586 c N -1.838 116.749 118.600 -0.022 0.000 3.336 586 c HA 0.230 4.800 4.570 0.000 0.000 0.291 586 c C 1.131 175.186 174.090 -0.058 0.000 1.363 586 c CA -0.912 55.400 56.329 -0.029 0.000 1.737 586 c CB 0.054 42.551 42.510 -0.022 0.000 2.274 586 c HN 0.006 nan 8.230 nan 0.000 0.663 587 V N 1.988 121.867 119.914 -0.059 0.000 2.694 587 V HA 0.353 4.473 4.120 0.000 0.000 0.306 587 V C 1.456 177.516 176.094 -0.056 0.000 1.054 587 V CA 2.436 64.692 62.300 -0.073 0.000 1.161 587 V CB 0.315 32.105 31.823 -0.055 0.000 0.916 587 V HN 0.782 nan 8.190 nan 0.000 0.490 588 G N 4.423 113.183 108.800 -0.066 0.000 2.157 588 G HA2 -0.234 3.726 3.960 0.000 0.000 0.248 588 G HA3 -0.234 3.726 3.960 0.000 0.000 0.248 588 G C -0.023 174.864 174.900 -0.023 0.000 0.979 588 G CA 0.029 45.107 45.100 -0.037 0.000 0.650 588 G HN 0.651 nan 8.290 nan 0.000 0.529 589 I N 2.736 123.284 120.570 -0.036 0.000 2.668 589 I HA 0.359 4.529 4.170 0.000 0.000 0.285 589 I C -1.383 174.755 176.117 0.035 0.000 1.168 589 I CA -1.788 59.513 61.300 0.001 0.000 1.424 589 I CB 0.589 38.589 38.000 0.000 0.000 1.377 589 I HN -0.036 nan 8.210 nan 0.000 0.560 590 P HA 0.096 nan 4.420 nan 0.000 0.268 590 P C 0.128 177.525 177.300 0.162 0.000 1.204 590 P CA -0.009 63.147 63.100 0.094 0.000 0.768 590 P CB 0.348 32.096 31.700 0.079 0.000 0.842 591 T N -2.041 112.636 114.554 0.204 0.000 3.085 591 T HA 0.194 4.544 4.350 0.000 0.000 0.264 591 T C 0.330 175.215 174.700 0.308 0.000 1.019 591 T CA -0.278 62.025 62.100 0.339 0.000 0.910 591 T CB -0.335 68.795 68.868 0.436 0.000 1.059 591 T HN 0.158 nan 8.240 nan 0.000 0.542 592 E N 1.692 122.025 120.200 0.222 0.000 2.376 592 E HA 0.251 4.601 4.350 0.000 0.000 0.266 592 E C -0.726 176.067 176.600 0.321 0.000 1.009 592 E CA -0.337 56.191 56.400 0.214 0.000 0.902 592 E CB 0.255 30.045 29.700 0.150 0.000 0.972 592 E HN 0.411 nan 8.360 nan 0.000 0.439 593 W N 2.113 123.407 121.300 -0.010 0.000 2.253 593 W HA 0.212 4.872 4.660 -0.000 0.000 0.322 593 W C 0.001 176.622 176.519 0.171 0.000 1.342 593 W CA -0.371 56.992 57.345 0.029 0.000 1.218 593 W CB 0.278 29.685 29.460 -0.087 0.000 1.205 593 W HN 0.232 nan 8.180 nan 0.000 0.551 594 S N 0.906 116.775 115.700 0.282 0.000 2.599 594 S HA 0.663 5.134 4.470 0.000 0.000 0.294 594 S C -1.072 173.513 174.600 -0.026 0.000 1.094 594 S CA -0.964 57.303 58.200 0.112 0.000 0.931 594 S CB 2.052 65.276 63.200 0.041 0.000 1.093 594 S HN 0.073 nan 8.310 nan 0.000 0.488 595 V N 2.427 122.174 119.914 -0.279 0.000 2.328 595 V HA 0.376 4.496 4.120 0.000 0.000 0.278 595 V C -0.588 175.356 176.094 -0.249 0.000 1.021 595 V CA -0.589 61.467 62.300 -0.407 0.000 0.838 595 V CB 1.193 32.404 31.823 -1.020 0.000 0.999 595 V HN 0.693 nan 8.190 nan 0.000 0.447 596 V N 4.797 124.623 119.914 -0.147 0.000 2.383 596 V HA 0.344 4.464 4.120 0.000 0.000 0.275 596 V C 0.399 176.445 176.094 -0.080 0.000 1.036 596 V CA -0.452 61.793 62.300 -0.092 0.000 0.889 596 V CB 1.376 33.164 31.823 -0.058 0.000 0.985 596 V HN 0.912 nan 8.190 nan 0.000 0.459 597 E N 3.017 123.179 120.200 -0.063 0.000 2.342 597 E HA 0.385 4.735 4.350 0.000 0.000 0.257 597 E C 0.907 177.489 176.600 -0.030 0.000 1.150 597 E CA 0.618 56.991 56.400 -0.045 0.000 0.926 597 E CB 0.800 30.482 29.700 -0.029 0.000 1.074 597 E HN 1.006 nan 8.360 nan 0.000 0.449 598 D N 1.029 121.417 120.400 -0.021 0.000 2.751 598 D HA -0.185 4.455 4.640 0.000 0.000 0.233 598 D C -0.144 176.146 176.300 -0.017 0.000 1.149 598 D CA 1.068 55.060 54.000 -0.014 0.000 0.682 598 D CB -2.104 38.689 40.800 -0.011 0.000 1.068 598 D HN 0.255 nan 8.370 nan 0.000 0.429 599 L N -1.953 119.258 121.223 -0.021 0.000 2.421 599 L HA 0.465 4.805 4.340 0.000 0.000 0.263 599 L C -0.646 176.214 176.870 -0.017 0.000 1.122 599 L CA -1.716 53.112 54.840 -0.021 0.000 0.804 599 L CB 1.153 43.196 42.059 -0.027 0.000 1.150 599 L HN -0.022 nan 8.230 nan 0.000 0.457 600 P HA -0.217 nan 4.420 nan 0.000 0.214 600 P C 0.226 177.518 177.300 -0.012 0.000 1.169 600 P CA 1.291 64.383 63.100 -0.012 0.000 0.908 600 P CB 0.086 31.779 31.700 -0.012 0.000 0.791 601 E N -0.194 119.996 120.200 -0.016 0.000 2.301 601 E HA 0.401 4.751 4.350 0.000 0.000 0.195 601 E C 0.974 177.564 176.600 -0.016 0.000 1.171 601 E CA 0.180 56.570 56.400 -0.016 0.000 1.142 601 E CB -1.185 28.503 29.700 -0.021 0.000 1.218 601 E HN 0.248 nan 8.360 nan 0.000 0.448 602 G N 1.290 110.082 108.800 -0.014 0.000 2.828 602 G HA2 -0.185 3.775 3.960 0.000 0.000 0.463 602 G HA3 -0.185 3.775 3.960 0.000 0.000 0.463 602 G C -2.602 172.284 174.900 -0.023 0.000 1.394 602 G CA -0.724 44.369 45.100 -0.012 0.000 0.862 602 G HN 0.187 nan 8.290 nan 0.000 0.540 603 P HA 0.465 nan 4.420 nan 0.000 0.266 603 P C -0.058 177.203 177.300 -0.064 0.000 1.215 603 P CA 1.032 64.100 63.100 -0.053 0.000 0.763 603 P CB 0.864 32.529 31.700 -0.058 0.000 0.806 604 A N 4.061 126.836 122.820 -0.075 0.000 2.355 604 A HA 0.529 4.849 4.320 0.000 0.000 0.324 604 A C -0.382 177.149 177.584 -0.088 0.000 1.117 604 A CA -0.767 51.228 52.037 -0.070 0.000 0.785 604 A CB 1.207 20.171 19.000 -0.059 0.000 1.254 604 A HN 0.315 nan 8.150 nan 0.000 0.453 605 V N 3.368 123.233 119.914 -0.082 0.000 2.455 605 V HA 0.315 4.436 4.120 0.000 0.000 0.273 605 V C 0.031 176.041 176.094 -0.140 0.000 1.045 605 V CA -0.082 62.164 62.300 -0.090 0.000 0.976 605 V CB 0.400 32.152 31.823 -0.118 0.000 0.993 605 V HN 0.805 nan 8.190 nan 0.000 0.475 606 K N 4.880 125.224 120.400 -0.093 0.000 2.443 606 K HA 0.657 4.977 4.320 0.000 0.000 0.251 606 K C -0.306 176.279 176.600 -0.024 0.000 0.972 606 K CA -0.601 55.646 56.287 -0.066 0.000 0.833 606 K CB 3.110 35.591 32.500 -0.030 0.000 1.317 606 K HN 0.643 nan 8.250 nan 0.000 0.441 607 I N -2.803 117.783 120.570 0.027 0.000 3.944 607 I HA 0.774 4.944 4.170 0.000 0.000 0.259 607 I C 0.630 176.810 176.117 0.106 0.000 1.337 607 I CA -0.509 60.861 61.300 0.116 0.000 1.104 607 I CB 0.932 39.075 38.000 0.237 0.000 1.465 607 I HN 0.700 nan 8.210 nan 0.000 0.564 608 G N 0.202 109.078 108.800 0.127 0.000 2.750 608 G HA2 0.039 3.999 3.960 0.000 0.000 0.228 608 G HA3 0.039 3.999 3.960 0.000 0.000 0.228 608 G C -0.301 174.637 174.900 0.063 0.000 1.367 608 G CA 0.073 45.225 45.100 0.086 0.000 0.871 608 G HN 1.321 nan 8.290 nan 0.000 0.560 609 E N 0.717 120.943 120.200 0.043 0.000 2.180 609 E HA 0.533 4.883 4.350 0.000 0.000 0.283 609 E C 0.204 176.816 176.600 0.020 0.000 1.061 609 E CA -0.247 56.171 56.400 0.030 0.000 0.861 609 E CB 0.324 nan 29.700 nan 0.000 1.056 609 E HN 0.679 nan 8.360 nan 0.000 0.407 610 N N 1.954 120.663 118.700 0.015 0.000 2.442 610 N HA 0.362 5.102 4.740 0.000 0.000 0.274 610 N C 0.864 176.372 175.510 -0.003 0.000 1.002 610 N CA 0.129 53.181 53.050 0.004 0.000 0.910 610 N CB 1.890 40.376 38.487 -0.002 0.000 1.244 610 N HN 0.544 nan 8.380 nan 0.000 0.492 611 K N 0.504 120.901 120.400 -0.005 0.000 2.228 611 K HA -0.039 4.281 4.320 0.000 0.000 0.202 611 K C 1.389 177.981 176.600 -0.013 0.000 1.051 611 K CA 1.775 58.058 56.287 -0.008 0.000 0.960 611 K CB -1.069 nan 32.500 nan 0.000 0.743 611 K HN 0.701 nan 8.250 nan 0.000 0.458 612 D N 0.083 120.473 120.400 -0.016 0.000 2.340 612 D HA 0.514 5.154 4.640 0.000 0.000 0.220 612 D C 1.055 177.337 176.300 -0.030 0.000 1.039 612 D CA 0.351 54.339 54.000 -0.021 0.000 0.866 612 D CB -0.321 nan 40.800 nan 0.000 0.913 612 D HN 0.799 nan 8.370 nan 0.000 0.523 613 A N 0.792 123.593 122.820 -0.031 0.000 2.553 613 A HA 0.429 4.749 4.320 0.000 0.000 0.258 613 A C 0.881 178.441 177.584 -0.041 0.000 1.069 613 A CA -0.012 51.998 52.037 -0.045 0.000 0.767 613 A CB -0.644 18.337 19.000 -0.031 0.000 0.997 613 A HN 0.548 nan 8.150 nan 0.000 0.512 614 M N 2.174 121.741 119.600 -0.054 0.000 2.249 614 M HA 0.002 4.482 4.480 0.000 0.000 0.340 614 M C -0.244 176.091 176.300 0.057 0.000 1.166 614 M CA 0.295 55.600 55.300 0.009 0.000 1.115 614 M CB -0.059 32.569 32.600 0.046 0.000 1.606 614 M HN 0.624 nan 8.290 nan 0.000 0.448 615 D N 1.714 122.130 120.400 0.027 0.000 2.351 615 D HA 0.594 5.234 4.640 0.000 0.000 0.251 615 D C 0.160 176.418 176.300 -0.070 0.000 1.137 615 D CA 0.789 54.757 54.000 -0.053 0.000 0.879 615 D CB 0.999 41.743 40.800 -0.094 0.000 1.181 615 D HN 0.749 nan 8.370 nan 0.000 0.448 616 G N 1.435 110.080 108.800 -0.257 0.000 2.315 616 G HA2 0.326 4.286 3.960 0.000 0.000 0.294 616 G HA3 0.326 4.286 3.960 0.000 0.000 0.294 616 G C -1.970 172.473 174.900 -0.762 0.000 1.300 616 G CA -1.045 43.693 45.100 -0.603 0.000 0.843 616 G HN 0.344 nan 8.290 nan 0.000 0.527 617 W N -0.727 120.227 121.300 -0.578 0.000 2.844 617 W HA 0.715 5.374 4.660 -0.001 0.000 0.340 617 W C -0.468 175.815 176.519 -0.393 0.000 1.093 617 W CA -0.916 56.246 57.345 -0.306 0.000 1.212 617 W CB 1.846 31.201 29.460 -0.174 0.000 1.422 617 W HN 0.389 nan 8.180 nan 0.000 0.515 618 F N 2.155 122.299 119.950 0.323 0.000 2.380 618 F HA 0.558 5.085 4.527 0.001 0.000 0.325 618 F C 0.899 176.799 175.800 0.167 0.000 1.136 618 F CA -0.307 57.849 58.000 0.260 0.000 1.171 618 F CB 0.657 39.808 39.000 0.252 0.000 1.230 618 F HN 0.041 nan 8.300 nan 0.000 0.554 619 R N 1.319 122.024 120.500 0.341 0.000 2.774 619 R HA 0.646 4.986 4.340 0.000 0.000 0.272 619 R C -1.767 174.654 176.300 0.202 0.000 1.000 619 R CA -1.140 55.086 56.100 0.210 0.000 0.906 619 R CB 2.099 32.489 30.300 0.150 0.000 1.227 619 R HN 0.503 nan 8.270 nan 0.000 0.468 620 L N 1.311 122.614 121.223 0.134 0.000 2.325 620 L HA 0.505 4.845 4.340 0.000 0.000 0.278 620 L C -0.288 176.695 176.870 0.187 0.000 1.023 620 L CA -0.473 54.461 54.840 0.156 0.000 0.811 620 L CB 1.809 43.886 42.059 0.029 0.000 1.249 620 L HN 0.502 nan 8.230 nan 0.000 0.431 621 E N 2.103 122.466 120.200 0.271 0.000 2.292 621 E HA 0.360 4.710 4.350 0.000 0.000 0.272 621 E C -1.156 175.628 176.600 0.307 0.000 0.881 621 E CA -0.955 55.593 56.400 0.246 0.000 0.754 621 E CB 2.901 32.695 29.700 0.157 0.000 1.201 621 E HN 0.376 nan 8.360 nan 0.000 0.425 622 R N 1.871 122.508 120.500 0.228 0.000 2.543 622 R HA 0.143 4.483 4.340 0.000 0.000 0.277 622 R C 0.704 176.966 176.300 -0.064 0.000 1.074 622 R CA 0.100 56.168 56.100 -0.053 0.000 1.076 622 R CB 0.674 30.935 30.300 -0.066 0.000 0.993 622 R HN 0.500 nan 8.270 nan 0.000 0.459 623 V N -0.262 119.564 119.914 -0.148 0.000 2.996 623 V HA 0.386 4.506 4.120 0.000 0.000 0.235 623 V C 0.941 176.991 176.094 -0.075 0.000 1.205 623 V CA 0.811 63.071 62.300 -0.068 0.000 1.225 623 V CB -0.607 31.196 31.823 -0.033 0.000 0.995 623 V HN 0.760 nan 8.190 nan 0.000 0.484 628 F N 2.022 121.956 119.950 -0.026 0.000 2.440 628 F HA 0.599 5.126 4.527 -0.000 0.000 0.328 628 F C 0.461 176.232 175.800 -0.049 0.000 1.070 628 F CA -0.951 57.037 58.000 -0.021 0.000 1.011 628 F CB 1.566 40.556 39.000 -0.018 0.000 1.226 628 F HN 0.108 nan 8.300 nan 0.000 0.491 629 N N 2.794 121.600 118.700 0.176 0.000 2.663 629 N HA 0.145 4.885 4.740 0.000 0.000 0.250 629 N C -1.095 174.408 175.510 -0.012 0.000 1.129 629 N CA -0.158 52.943 53.050 0.086 0.000 0.995 629 N CB -0.275 38.369 38.487 0.262 0.000 1.324 629 N HN 0.471 nan 8.380 nan 0.000 0.512 630 N N 1.425 119.954 118.700 -0.285 0.000 2.370 630 N HA 0.442 5.182 4.740 0.000 0.000 0.303 630 N C -0.896 174.241 175.510 -0.622 0.000 1.103 630 N CA -0.230 52.664 53.050 -0.259 0.000 0.848 630 N CB 1.316 39.738 38.487 -0.109 0.000 1.235 630 N HN 0.255 nan 8.380 nan 0.000 0.496 631 Y N -0.547 119.793 120.300 0.066 0.000 2.588 631 Y HA 0.368 4.918 4.550 0.000 0.000 0.343 631 Y C 0.082 176.034 175.900 0.087 0.000 1.065 631 Y CA -1.049 57.119 58.100 0.113 0.000 1.038 631 Y CB 1.932 40.536 38.460 0.241 0.000 1.297 631 Y HN 0.345 nan 8.280 nan 0.000 0.467 632 K N 1.453 122.001 120.400 0.248 0.000 2.267 632 K HA 0.781 5.101 4.320 0.000 0.000 0.246 632 K C -1.688 175.062 176.600 0.249 0.000 0.954 632 K CA -0.772 55.636 56.287 0.202 0.000 0.824 632 K CB 2.045 34.631 32.500 0.143 0.000 1.167 632 K HN 0.612 nan 8.250 nan 0.000 0.431 633 L N 2.467 123.834 121.223 0.241 0.000 2.312 633 L HA 0.407 4.747 4.340 0.000 0.000 0.281 633 L C -0.253 176.798 176.870 0.301 0.000 1.070 633 L CA -0.887 54.123 54.840 0.284 0.000 0.805 633 L CB 1.715 43.950 42.059 0.293 0.000 1.174 633 L HN 0.633 nan 8.230 nan 0.000 0.434 634 V N 0.361 120.473 119.914 0.330 0.000 2.864 634 V HA 0.580 4.700 4.120 0.000 0.000 0.314 634 V C -1.133 175.198 176.094 0.394 0.000 1.073 634 V CA -0.808 61.677 62.300 0.308 0.000 0.956 634 V CB 2.015 33.955 31.823 0.195 0.000 1.023 634 V HN 0.515 nan 8.190 nan 0.000 0.435 635 F N 3.397 123.437 119.950 0.150 0.000 2.469 635 F HA 0.789 5.316 4.527 -0.000 0.000 0.332 635 F C -0.231 175.558 175.800 -0.017 0.000 1.103 635 F CA -0.783 57.200 58.000 -0.029 0.000 0.979 635 F CB 1.280 40.194 39.000 -0.143 0.000 1.137 635 F HN 0.768 nan 8.300 nan 0.000 0.463 636 c N 7.586 125.667 118.600 -0.865 0.000 2.321 636 c HA 0.450 5.020 4.570 0.000 0.000 0.323 636 c C -2.443 171.155 174.090 -0.820 0.000 1.191 636 c CA -1.500 54.497 56.329 -0.554 0.000 1.455 636 c CB 0.636 43.007 42.510 -0.232 0.000 2.083 636 c HN 0.571 nan 8.230 nan 0.000 0.442 637 P HA 0.368 nan 4.420 nan 0.000 0.271 637 P C 0.058 177.245 177.300 -0.189 0.000 1.218 637 P CA 0.557 63.486 63.100 -0.284 0.000 0.780 637 P CB 0.566 32.272 31.700 0.009 0.000 0.901 644 K N -0.145 120.259 120.400 0.007 0.000 2.237 644 K HA 0.573 4.893 4.320 0.000 0.000 0.283 644 K C -0.226 176.378 176.600 0.006 0.000 1.080 644 K CA 0.074 56.368 56.287 0.011 0.000 0.965 644 K CB -0.853 nan 32.500 nan 0.000 1.098 644 K HN 1.011 nan 8.250 nan 0.000 0.434 645 c N 1.061 119.676 118.600 0.024 0.000 2.712 645 c HA 0.893 5.463 4.570 0.000 0.000 0.308 645 c C 0.879 175.015 174.090 0.077 0.000 1.201 645 c CA -1.145 55.204 56.329 0.034 0.000 1.554 645 c CB 2.031 44.560 42.510 0.032 0.000 2.117 645 c HN 1.000 nan 8.230 nan 0.000 0.480 646 G N 1.133 110.007 108.800 0.122 0.000 2.415 646 G HA2 0.563 4.523 3.960 0.000 0.000 0.327 646 G HA3 0.563 4.523 3.960 0.000 0.000 0.327 646 G C -1.165 173.835 174.900 0.167 0.000 1.182 646 G CA -0.200 44.981 45.100 0.135 0.000 0.924 646 G HN 0.719 nan 8.290 nan 0.000 0.470 647 D N 0.912 121.393 120.400 0.136 0.000 2.455 647 D HA 0.082 4.722 4.640 0.000 0.000 0.241 647 D C 0.761 177.156 176.300 0.159 0.000 1.138 647 D CA 0.114 54.201 54.000 0.146 0.000 0.877 647 D CB 1.212 42.076 40.800 0.106 0.000 1.187 647 D HN 0.003 nan 8.370 nan 0.000 0.451 648 I N 2.240 122.927 120.570 0.196 0.000 2.396 648 I HA 0.323 4.493 4.170 0.000 0.000 0.289 648 I C 1.227 177.410 176.117 0.111 0.000 1.056 648 I CA 0.144 61.550 61.300 0.178 0.000 1.365 648 I CB 0.229 38.378 38.000 0.249 0.000 1.407 648 I HN 0.300 nan 8.210 nan 0.000 0.509 649 G N 6.696 115.537 108.800 0.068 0.000 3.251 649 G HA2 0.679 4.639 3.960 0.000 0.000 0.248 649 G HA3 0.679 4.639 3.960 0.000 0.000 0.248 649 G C -0.831 174.064 174.900 -0.007 0.000 1.320 649 G CA -0.470 44.647 45.100 0.028 0.000 0.982 649 G HN 0.273 nan 8.290 nan 0.000 0.575 650 I N 0.771 121.318 120.570 -0.039 0.000 2.412 650 I HA 0.471 4.641 4.170 0.000 0.000 0.296 650 I C -0.214 175.869 176.117 -0.058 0.000 0.987 650 I CA -0.590 60.666 61.300 -0.073 0.000 1.180 650 I CB 1.398 39.316 38.000 -0.137 0.000 1.340 650 I HN 0.293 nan 8.210 nan 0.000 0.455 651 S N 6.905 122.571 115.700 -0.057 0.000 2.566 651 S HA 0.527 4.997 4.470 0.000 0.000 0.324 651 S C -0.320 174.249 174.600 -0.053 0.000 1.081 651 S CA -0.671 57.502 58.200 -0.045 0.000 1.105 651 S CB 0.375 63.554 63.200 -0.034 0.000 0.981 651 S HN 0.299 nan 8.310 nan 0.000 0.464 652 I N 4.119 124.660 120.570 -0.048 0.000 2.505 652 I HA 0.124 4.294 4.170 0.000 0.000 0.287 652 I C 0.836 176.935 176.117 -0.030 0.000 1.104 652 I CA -0.197 61.077 61.300 -0.043 0.000 1.387 652 I CB 0.011 37.991 38.000 -0.033 0.000 1.404 652 I HN 0.609 nan 8.210 nan 0.000 0.528 653 D N 5.722 126.104 120.400 -0.030 0.000 2.450 653 D HA 0.022 4.663 4.640 0.000 0.000 0.247 653 D C 1.537 177.828 176.300 -0.016 0.000 1.162 653 D CA 0.551 54.538 54.000 -0.023 0.000 0.879 653 D CB 0.865 41.651 40.800 -0.024 0.000 1.163 653 D HN 0.665 nan 8.370 nan 0.000 0.472 654 H N 2.292 121.355 119.070 -0.012 0.000 2.299 654 H HA -0.082 4.474 4.556 0.000 0.000 0.302 654 H C 1.805 177.130 175.328 -0.006 0.000 1.078 654 H CA 2.416 58.459 56.048 -0.008 0.000 1.323 654 H CB -1.024 nan 29.762 nan 0.000 1.381 654 H HN 0.652 nan 8.280 nan 0.000 0.498 655 D N 0.108 120.504 120.400 -0.007 0.000 2.144 655 D HA -0.161 4.479 4.640 0.000 0.000 0.200 655 D C 1.917 178.214 176.300 -0.006 0.000 0.978 655 D CA 1.143 55.139 54.000 -0.006 0.000 0.833 655 D CB -0.271 nan 40.800 nan 0.000 0.961 655 D HN 0.643 nan 8.370 nan 0.000 0.470 656 D N -1.481 118.914 120.400 -0.008 0.000 2.201 656 D HA 0.150 4.791 4.640 0.000 0.000 0.209 656 D C 2.112 178.408 176.300 -0.006 0.000 0.961 656 D CA 1.797 55.791 54.000 -0.009 0.000 0.861 656 D CB 0.552 41.344 40.800 -0.014 0.000 0.997 656 D HN 0.532 nan 8.370 nan 0.000 0.486 657 G N 0.285 109.081 108.800 -0.008 0.000 2.199 657 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 657 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 657 G C 0.563 175.454 174.900 -0.014 0.000 0.982 657 G CA 0.687 45.785 45.100 -0.004 0.000 0.632 657 G HN 0.343 nan 8.290 nan 0.000 0.529 658 T N 1.664 116.205 114.554 -0.021 0.000 2.908 658 T HA 0.336 4.686 4.350 0.000 0.000 0.301 658 T C 0.866 175.533 174.700 -0.054 0.000 1.019 658 T CA 0.269 62.348 62.100 -0.034 0.000 1.152 658 T CB 0.486 69.333 68.868 -0.036 0.000 0.966 658 T HN 0.417 nan 8.240 nan 0.000 0.540 659 R N 3.605 124.060 120.500 -0.076 0.000 2.408 659 R HA 0.220 4.560 4.340 0.000 0.000 0.308 659 R C 0.271 176.507 176.300 -0.107 0.000 1.210 659 R CA -0.352 55.678 56.100 -0.116 0.000 1.115 659 R CB 0.426 30.609 30.300 -0.194 0.000 1.127 659 R HN 0.456 nan 8.270 nan 0.000 0.523 660 R N 2.237 122.684 120.500 -0.088 0.000 2.357 660 R HA 0.185 4.525 4.340 0.000 0.000 0.296 660 R C -0.355 175.893 176.300 -0.086 0.000 1.052 660 R CA -0.905 55.144 56.100 -0.085 0.000 0.988 660 R CB 0.710 30.969 30.300 -0.068 0.000 1.025 660 R HN 0.139 nan 8.270 nan 0.000 0.469 661 L N 3.720 124.882 121.223 -0.101 0.000 2.361 661 L HA 0.167 4.507 4.340 0.000 0.000 0.278 661 L C 0.003 176.843 176.870 -0.050 0.000 1.113 661 L CA 0.239 55.033 54.840 -0.078 0.000 0.849 661 L CB 1.138 43.125 42.059 -0.120 0.000 1.155 661 L HN 0.453 nan 8.230 nan 0.000 0.452 662 V N 1.419 121.324 119.914 -0.016 0.000 3.102 662 V HA 0.608 4.728 4.120 0.000 0.000 0.312 662 V C -0.241 175.873 176.094 0.034 0.000 1.135 662 V CA -1.111 61.186 62.300 -0.005 0.000 1.022 662 V CB 1.956 33.770 31.823 -0.015 0.000 1.056 662 V HN 0.188 nan 8.190 nan 0.000 0.436 663 V N 2.402 122.337 119.914 0.035 0.000 2.415 663 V HA 0.438 4.558 4.120 0.000 0.000 0.267 663 V C 0.559 176.685 176.094 0.054 0.000 1.042 663 V CA 0.754 63.096 62.300 0.070 0.000 1.000 663 V CB 0.460 32.325 31.823 0.070 0.000 1.015 663 V HN 1.027 nan 8.190 nan 0.000 0.478 664 S N 3.980 119.717 115.700 0.061 0.000 2.707 664 S HA 0.568 5.038 4.470 0.000 0.000 0.303 664 S C 0.874 175.503 174.600 0.048 0.000 1.132 664 S CA -0.030 58.195 58.200 0.042 0.000 1.046 664 S CB 1.581 64.799 63.200 0.030 0.000 1.004 664 S HN 0.859 nan 8.310 nan 0.000 0.483 665 K N 3.064 123.488 120.400 0.041 0.000 1.978 665 K HA -0.069 4.251 4.320 0.000 0.000 0.214 665 K C 1.357 177.978 176.600 0.036 0.000 1.049 665 K CA 2.083 58.394 56.287 0.040 0.000 0.939 665 K CB -2.084 nan 32.500 nan 0.000 0.721 665 K HN 1.065 nan 8.250 nan 0.000 0.441 666 N N 1.287 120.003 118.700 0.028 0.000 3.193 666 N HA 0.420 5.160 4.740 0.000 0.000 0.312 666 N C 0.953 176.477 175.510 0.023 0.000 1.261 666 N CA 0.937 54.001 53.050 0.024 0.000 1.208 666 N CB -0.871 nan 38.487 nan 0.000 1.471 666 N HN 0.980 nan 8.380 nan 0.000 0.548 667 K N 0.785 121.203 120.400 0.032 0.000 3.860 667 K HA 0.610 4.930 4.320 0.000 0.000 0.165 667 K C -1.708 174.910 176.600 0.031 0.000 1.146 667 K CA 0.575 56.881 56.287 0.032 0.000 1.673 667 K CB -1.204 nan 32.500 nan 0.000 2.306 667 K HN 0.554 nan 8.250 nan 0.000 0.504 668 P HA 0.407 nan 4.420 nan 0.000 0.281 668 P C -0.959 176.365 177.300 0.041 0.000 1.264 668 P CA -0.697 62.435 63.100 0.053 0.000 0.824 668 P CB 0.635 32.380 31.700 0.074 0.000 1.092 669 L N 1.631 122.881 121.223 0.045 0.000 2.410 669 L HA 0.173 4.513 4.340 0.000 0.000 0.273 669 L C -0.638 176.260 176.870 0.048 0.000 1.144 669 L CA -0.034 54.824 54.840 0.029 0.000 0.863 669 L CB 0.202 42.276 42.059 0.026 0.000 1.140 669 L HN 0.047 nan 8.230 nan 0.000 0.463 670 V N 6.530 126.462 119.914 0.031 0.000 2.370 670 V HA 0.583 4.703 4.120 0.000 0.000 0.283 670 V C -0.074 176.023 176.094 0.004 0.000 1.023 670 V CA -0.308 62.009 62.300 0.028 0.000 0.857 670 V CB 1.461 33.293 31.823 0.014 0.000 0.985 670 V HN 0.730 nan 8.190 nan 0.000 0.443 671 V N 3.198 123.102 119.914 -0.016 0.000 3.001 671 V HA 0.862 4.983 4.120 0.000 0.000 0.314 671 V C -0.752 175.221 176.094 -0.201 0.000 1.099 671 V CA -0.785 61.442 62.300 -0.121 0.000 0.989 671 V CB 1.869 33.577 31.823 -0.191 0.000 1.040 671 V HN 0.958 nan 8.190 nan 0.000 0.434 672 Q N 1.151 120.778 119.800 -0.288 0.000 2.458 672 Q HA 0.752 5.092 4.340 0.000 0.000 0.282 672 Q C -1.900 173.813 176.000 -0.479 0.000 1.106 672 Q CA -0.756 54.888 55.803 -0.265 0.000 0.814 672 Q CB 2.589 31.320 28.738 -0.012 0.000 1.425 672 Q HN 0.633 nan 8.270 nan 0.000 0.437 673 F N 0.360 120.410 119.950 0.167 0.000 2.480 673 F HA 0.443 4.970 4.527 0.000 0.000 0.329 673 F C -0.094 175.855 175.800 0.247 0.000 1.091 673 F CA -0.619 57.481 58.000 0.167 0.000 0.972 673 F CB 2.256 41.240 39.000 -0.027 0.000 1.150 673 F HN 0.529 nan 8.300 nan 0.000 0.467 674 Q N 3.116 123.210 119.800 0.490 0.000 2.321 674 Q HA 0.281 4.621 4.340 0.000 0.000 0.270 674 Q C -0.966 175.250 176.000 0.360 0.000 1.032 674 Q CA -1.004 55.044 55.803 0.410 0.000 0.784 674 Q CB 1.913 30.858 28.738 0.346 0.000 1.264 674 Q HN 0.658 nan 8.270 nan 0.000 0.448 675 K N 3.909 124.453 120.400 0.240 0.000 2.412 675 K HA 0.034 4.354 4.320 0.000 0.000 0.281 675 K C 0.870 177.367 176.600 -0.172 0.000 1.027 675 K CA -0.245 55.963 56.287 -0.132 0.000 0.989 675 K CB 0.582 33.055 32.500 -0.046 0.000 0.935 675 K HN 0.648 nan 8.250 nan 0.000 0.475 676 L N 2.998 123.986 121.223 -0.392 0.000 1.982 676 L HA -0.105 4.235 4.340 0.000 0.000 0.206 676 L C 1.171 177.947 176.870 -0.157 0.000 1.078 676 L CA 2.413 57.068 54.840 -0.307 0.000 0.749 676 L CB -1.948 39.876 42.059 -0.393 0.000 0.894 676 L HN 1.128 nan 8.230 nan 0.000 0.436 677 D N 0.000 120.289 120.400 -0.186 0.000 6.856 677 D HA 0.000 4.640 4.640 0.000 0.000 0.175 677 D CA 0.000 53.937 54.000 -0.106 0.000 0.868 677 D CB 0.000 nan 40.800 nan 0.000 0.688 677 D HN 0.000 nan 8.370 nan 0.000 0.683