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 2v70_1_A DATA FIRST_RESID 505 DATA SEQUENCE AcPEKcRcEG TTVDcSNQKL NKIPEHIPQY TAELRLNNNE FTVLEATGIF DATA SEQUENCE KKLPQLRKIN FSNNKITDIE EGAFEGASGV NEILLTSNRL ENVQHKMFKG DATA SEQUENCE LESLKTLMLR SNRITCVGND SFIGLSSVRL LSLYDNQITT VAPGAFDTLH DATA SEQUENCE SLSTLNLLAN PFNcNcYLAW LGEWLRKKRI VTGNPRcQKP YFLKEIPIQD DATA SEQUENCE VAIQDFTcDD 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 505 A HA 0.000 nan 4.320 nan 0.000 0.244 505 A C 0.000 177.619 177.584 0.059 0.000 1.274 505 A CA 0.000 52.079 52.037 0.070 0.000 0.836 505 A CB 0.000 19.022 19.000 0.037 0.000 0.831 506 c N 3.120 121.761 118.600 0.067 0.000 2.632 506 c HA 0.587 5.165 4.570 0.012 0.000 0.415 506 c C -1.796 172.321 174.090 0.046 0.000 1.332 506 c CA -0.681 55.682 56.329 0.056 0.000 1.874 506 c CB -0.365 42.183 42.510 0.062 0.000 2.596 506 c HN 0.634 nan 8.230 nan 0.000 0.590 507 P HA 0.167 nan 4.420 nan 0.000 0.274 507 P C 0.652 177.970 177.300 0.031 0.000 1.231 507 P CA -0.042 63.081 63.100 0.038 0.000 0.790 507 P CB 0.461 32.172 31.700 0.018 0.000 0.951 508 E N 1.709 121.926 120.200 0.028 0.000 2.070 508 E HA -0.216 4.142 4.350 0.012 0.000 0.197 508 E C 0.967 177.579 176.600 0.019 0.000 1.004 508 E CA 1.402 57.816 56.400 0.023 0.000 0.805 508 E CB -0.208 29.502 29.700 0.017 0.000 0.744 508 E HN 0.479 nan 8.360 nan 0.000 0.451 509 K N 0.149 120.559 120.400 0.016 0.000 2.444 509 K HA 0.120 4.448 4.320 0.012 0.000 0.193 509 K C 0.834 177.448 176.600 0.024 0.000 1.024 509 K CA 0.023 56.320 56.287 0.016 0.000 1.077 509 K CB 0.199 32.706 32.500 0.010 0.000 0.833 509 K HN 0.103 nan 8.250 nan 0.000 0.517 510 c N 0.311 118.927 118.600 0.027 0.000 2.380 510 c HA 0.511 5.089 4.570 0.012 0.000 0.393 510 c C 0.433 174.543 174.090 0.033 0.000 1.284 510 c CA -0.879 55.468 56.329 0.031 0.000 2.033 510 c CB 0.793 43.321 42.510 0.030 0.000 2.165 510 c HN 0.289 nan 8.230 nan 0.000 0.540 511 R N -0.431 120.091 120.500 0.037 0.000 2.538 511 R HA 0.503 4.851 4.340 0.012 0.000 0.292 511 R C -1.949 174.383 176.300 0.053 0.000 1.008 511 R CA -0.121 56.003 56.100 0.040 0.000 0.896 511 R CB 1.346 31.666 30.300 0.033 0.000 1.187 511 R HN 0.796 nan 8.270 nan 0.000 0.440 512 c N 2.515 121.155 118.600 0.066 0.000 2.301 512 c HA 0.356 4.934 4.570 0.012 0.000 0.313 512 c C -0.163 173.980 174.090 0.088 0.000 1.121 512 c CA -0.651 55.738 56.329 0.101 0.000 1.507 512 c CB 0.194 42.792 42.510 0.146 0.000 1.975 512 c HN 0.732 nan 8.230 nan 0.000 0.425 513 E N 1.831 122.075 120.200 0.073 0.000 2.149 513 E HA 0.490 4.848 4.350 0.012 0.000 0.255 513 E C 0.812 177.434 176.600 0.036 0.000 0.888 513 E CA 0.431 56.857 56.400 0.043 0.000 0.742 513 E CB 1.029 30.748 29.700 0.031 0.000 1.164 513 E HN 0.986 nan 8.360 nan 0.000 0.422 514 G N 2.872 111.675 108.800 0.005 0.000 2.536 514 G HA2 -0.373 3.595 3.960 0.012 0.000 0.277 514 G HA3 -0.373 3.595 3.960 0.012 0.000 0.277 514 G C 0.708 175.598 174.900 -0.017 0.000 1.155 514 G CA 0.412 45.494 45.100 -0.030 0.000 0.960 514 G HN 0.614 nan 8.290 nan 0.000 0.544 515 T N -1.628 112.952 114.554 0.044 0.000 3.176 515 T HA 0.540 4.897 4.350 0.012 0.000 0.263 515 T C 0.493 175.312 174.700 0.199 0.000 1.021 515 T CA 1.139 63.337 62.100 0.164 0.000 0.905 515 T CB 0.348 69.283 68.868 0.112 0.000 1.057 515 T HN 0.801 nan 8.240 nan 0.000 0.558 516 T N 1.993 116.633 114.554 0.142 0.000 2.794 516 T HA 0.576 4.934 4.350 0.012 0.000 0.280 516 T C -0.470 174.293 174.700 0.105 0.000 0.987 516 T CA -0.506 61.654 62.100 0.099 0.000 0.993 516 T CB 1.925 70.827 68.868 0.057 0.000 0.939 516 T HN 0.061 nan 8.240 nan 0.000 0.449 517 V N 3.485 123.442 119.914 0.072 0.000 2.334 517 V HA 0.312 4.440 4.120 0.012 0.000 0.281 517 V C -0.347 175.765 176.094 0.030 0.000 1.016 517 V CA -0.732 61.598 62.300 0.049 0.000 0.832 517 V CB 1.343 33.175 31.823 0.014 0.000 0.999 517 V HN 0.816 nan 8.190 nan 0.000 0.439 518 D N 3.912 124.333 120.400 0.034 0.000 2.329 518 D HA 0.381 5.028 4.640 0.012 0.000 0.232 518 D C -0.066 176.252 176.300 0.030 0.000 1.088 518 D CA -0.264 53.752 54.000 0.026 0.000 0.835 518 D CB 1.176 41.993 40.800 0.028 0.000 1.078 518 D HN 0.568 nan 8.370 nan 0.000 0.495 519 c N 2.937 121.556 118.600 0.032 0.000 2.624 519 c HA 0.387 4.964 4.570 0.012 0.000 0.263 519 c C 0.808 174.936 174.090 0.063 0.000 1.587 519 c CA -0.741 55.618 56.329 0.049 0.000 1.718 519 c CB -1.405 41.143 42.510 0.064 0.000 3.050 519 c HN 0.452 nan 8.230 nan 0.000 0.517 520 S N 1.843 117.573 115.700 0.049 0.000 2.573 520 S HA 0.118 4.595 4.470 0.012 0.000 0.277 520 S C 0.429 175.061 174.600 0.053 0.000 1.346 520 S CA 0.292 58.524 58.200 0.054 0.000 1.034 520 S CB 0.034 63.258 63.200 0.039 0.000 0.879 520 S HN 0.822 nan 8.310 nan 0.000 0.528 521 N N 1.523 120.258 118.700 0.058 0.000 2.666 521 N HA -0.183 4.564 4.740 0.012 0.000 0.274 521 N C -0.177 175.355 175.510 0.035 0.000 1.043 521 N CA 0.464 53.541 53.050 0.046 0.000 0.782 521 N CB -0.547 37.962 38.487 0.036 0.000 0.912 521 N HN 0.517 nan 8.380 nan 0.000 0.556 522 Q N -0.221 119.601 119.800 0.035 0.000 2.064 522 Q HA 0.265 4.613 4.340 0.012 0.000 0.213 522 Q C -0.651 175.345 176.000 -0.008 0.000 0.779 522 Q CA -0.320 55.493 55.803 0.016 0.000 1.032 522 Q CB 0.628 29.379 28.738 0.022 0.000 1.203 522 Q HN 0.341 nan 8.270 nan 0.000 0.457 523 K N 0.129 120.523 120.400 -0.010 0.000 3.244 523 K HA -0.188 4.140 4.320 0.012 0.000 0.270 523 K C -1.127 175.414 176.600 -0.098 0.000 1.016 523 K CA 0.436 56.700 56.287 -0.039 0.000 0.754 523 K CB -1.382 31.100 32.500 -0.029 0.000 1.326 523 K HN 0.278 nan 8.250 nan 0.000 0.465 524 L N 0.241 121.372 121.223 -0.154 0.000 2.307 524 L HA 0.267 4.614 4.340 0.012 0.000 0.282 524 L C 1.373 177.847 176.870 -0.661 0.000 1.051 524 L CA -0.759 53.895 54.840 -0.310 0.000 0.804 524 L CB 1.216 43.132 42.059 -0.238 0.000 1.197 524 L HN 0.220 nan 8.230 nan 0.000 0.431 525 N N 1.389 119.758 118.700 -0.553 0.000 2.368 525 N HA 0.073 4.821 4.740 0.012 0.000 0.178 525 N C -0.272 174.870 175.510 -0.615 0.000 1.021 525 N CA 0.832 53.545 53.050 -0.562 0.000 0.875 525 N CB 0.525 38.864 38.487 -0.247 0.000 1.020 525 N HN 0.535 nan 8.380 nan 0.000 0.433 526 K N 0.587 120.790 120.400 -0.329 0.000 2.375 526 K HA 0.462 4.790 4.320 0.012 0.000 0.249 526 K C -0.393 176.312 176.600 0.174 0.000 0.942 526 K CA -0.645 55.659 56.287 0.030 0.000 0.806 526 K CB 2.532 35.026 32.500 -0.010 0.000 1.227 526 K HN -0.105 nan 8.250 nan 0.000 0.430 527 I N 3.386 124.172 120.570 0.359 0.000 2.752 527 I HA -0.009 4.168 4.170 0.012 0.000 0.289 527 I C -1.811 174.357 176.117 0.084 0.000 1.197 527 I CA -1.412 60.050 61.300 0.271 0.000 1.432 527 I CB -0.243 37.852 38.000 0.159 0.000 1.359 527 I HN 0.294 nan 8.210 nan 0.000 0.571 528 P HA 0.075 nan 4.420 nan 0.000 0.269 528 P C 0.826 178.077 177.300 -0.082 0.000 1.217 528 P CA 0.108 63.202 63.100 -0.011 0.000 0.783 528 P CB 0.537 32.242 31.700 0.008 0.000 0.898 529 E N 1.242 121.360 120.200 -0.138 0.000 2.012 529 E HA -0.196 4.162 4.350 0.012 0.000 0.197 529 E C 0.562 176.896 176.600 -0.444 0.000 1.007 529 E CA 1.618 57.824 56.400 -0.324 0.000 0.816 529 E CB -0.978 28.499 29.700 -0.371 0.000 0.762 529 E HN 0.607 nan 8.360 nan 0.000 0.451 530 H N -0.100 118.945 119.070 -0.041 0.000 2.530 530 H HA 0.307 4.870 4.556 0.012 0.000 0.246 530 H C -0.460 174.823 175.328 -0.075 0.000 1.346 530 H CA -0.849 55.166 56.048 -0.054 0.000 1.424 530 H CB -0.034 29.704 29.762 -0.040 0.000 1.445 530 H HN 0.267 nan 8.280 nan 0.000 0.511 531 I N 3.740 124.302 120.570 -0.013 0.000 2.517 531 I HA 0.099 4.276 4.170 0.012 0.000 0.285 531 I C -2.000 174.044 176.117 -0.121 0.000 1.106 531 I CA -1.765 59.492 61.300 -0.072 0.000 1.402 531 I CB 0.140 38.085 38.000 -0.092 0.000 1.399 531 I HN 0.091 nan 8.210 nan 0.000 0.535 532 P HA 0.085 nan 4.420 nan 0.000 0.268 532 P C 0.612 177.670 177.300 -0.404 0.000 1.205 532 P CA -0.279 62.597 63.100 -0.374 0.000 0.771 532 P CB 0.695 31.952 31.700 -0.738 0.000 0.858 533 Q N 1.472 121.146 119.800 -0.210 0.000 2.291 533 Q HA -0.177 4.170 4.340 0.012 0.000 0.206 533 Q C 1.334 177.314 176.000 -0.033 0.000 0.976 533 Q CA 1.372 57.127 55.803 -0.080 0.000 0.875 533 Q CB -0.204 28.534 28.738 -0.001 0.000 0.927 533 Q HN 0.689 nan 8.270 nan 0.000 0.450 534 Y N -1.708 118.612 120.300 0.033 0.000 2.544 534 Y HA 0.169 4.726 4.550 0.012 0.000 0.286 534 Y C 1.034 176.955 175.900 0.034 0.000 1.141 534 Y CA 0.193 58.311 58.100 0.030 0.000 1.299 534 Y CB -0.399 38.075 38.460 0.022 0.000 1.030 534 Y HN -0.213 nan 8.280 nan 0.000 0.543 535 T N 0.511 115.006 114.554 -0.099 0.000 2.932 535 T HA 0.377 4.734 4.350 0.012 0.000 0.312 535 T C 0.965 175.731 174.700 0.110 0.000 1.071 535 T CA 0.340 62.452 62.100 0.021 0.000 1.128 535 T CB 1.328 70.100 68.868 -0.159 0.000 0.984 535 T HN 0.524 nan 8.240 nan 0.000 0.549 536 A N 3.291 126.190 122.820 0.131 0.000 2.226 536 A HA 0.400 4.727 4.320 0.012 0.000 0.207 536 A C 0.672 178.292 177.584 0.060 0.000 1.293 536 A CA -0.092 52.001 52.037 0.093 0.000 0.968 536 A CB 0.232 19.288 19.000 0.093 0.000 1.044 536 A HN 0.820 nan 8.150 nan 0.000 0.493 537 E N 0.191 120.425 120.200 0.058 0.000 2.283 537 E HA 0.489 4.847 4.350 0.012 0.000 0.258 537 E C -2.003 174.610 176.600 0.022 0.000 0.893 537 E CA -0.586 55.832 56.400 0.029 0.000 0.798 537 E CB 1.302 31.015 29.700 0.022 0.000 1.242 537 E HN 0.181 nan 8.360 nan 0.000 0.414 538 L N 4.632 125.859 121.223 0.006 0.000 2.282 538 L HA 0.502 4.850 4.340 0.012 0.000 0.288 538 L C -0.946 175.877 176.870 -0.079 0.000 1.033 538 L CA -0.251 54.582 54.840 -0.011 0.000 0.807 538 L CB 0.984 43.064 42.059 0.035 0.000 1.209 538 L HN 0.510 nan 8.230 nan 0.000 0.423 539 R N 6.125 126.585 120.500 -0.066 0.000 2.288 539 R HA 0.410 4.758 4.340 0.012 0.000 0.326 539 R C -0.270 175.976 176.300 -0.091 0.000 0.959 539 R CA -0.375 55.673 56.100 -0.086 0.000 0.834 539 R CB 1.071 31.354 30.300 -0.029 0.000 1.157 539 R HN 0.765 nan 8.270 nan 0.000 0.470 540 L N 2.557 123.662 121.223 -0.197 0.000 2.959 540 L HA 0.130 4.477 4.340 0.012 0.000 0.259 540 L C 0.161 177.060 176.870 0.049 0.000 1.185 540 L CA -0.320 54.457 54.840 -0.105 0.000 0.998 540 L CB 0.037 41.843 42.059 -0.421 0.000 1.337 540 L HN 0.578 nan 8.230 nan 0.000 0.555 541 N N -1.246 117.463 118.700 0.015 0.000 2.399 541 N HA 0.022 4.770 4.740 0.012 0.000 0.250 541 N C 0.205 175.788 175.510 0.121 0.000 1.272 541 N CA -0.371 52.727 53.050 0.080 0.000 0.928 541 N CB 0.103 38.616 38.487 0.043 0.000 1.158 541 N HN 0.032 nan 8.380 nan 0.000 0.463 542 N N -0.672 118.107 118.700 0.132 0.000 2.740 542 N HA -0.192 4.555 4.740 0.012 0.000 0.248 542 N C -1.087 174.499 175.510 0.128 0.000 1.062 542 N CA 0.494 53.612 53.050 0.113 0.000 0.704 542 N CB -1.018 37.515 38.487 0.077 0.000 0.968 542 N HN 0.680 nan 8.380 nan 0.000 0.547 543 N N 0.743 119.559 118.700 0.195 0.000 3.255 543 N HA 0.266 5.013 4.740 0.012 0.000 0.359 543 N C -0.007 175.587 175.510 0.140 0.000 1.463 543 N CA -0.290 52.861 53.050 0.169 0.000 0.695 543 N CB 0.621 39.266 38.487 0.263 0.000 1.581 543 N HN 0.226 nan 8.380 nan 0.000 0.622 544 E N 0.639 120.860 120.200 0.035 0.000 3.786 544 E HA 0.275 4.632 4.350 0.012 0.000 0.215 544 E C -1.017 175.563 176.600 -0.033 0.000 1.188 544 E CA -0.377 56.039 56.400 0.027 0.000 1.248 544 E CB -0.503 29.193 29.700 -0.007 0.000 1.260 544 E HN 0.245 nan 8.360 nan 0.000 0.426 545 F N 1.014 121.004 119.950 0.068 0.000 2.484 545 F HA 0.118 4.654 4.527 0.015 0.000 0.360 545 F C 1.571 177.378 175.800 0.013 0.000 1.101 545 F CA 0.474 58.504 58.000 0.049 0.000 1.251 545 F CB 1.484 40.534 39.000 0.083 0.000 1.132 545 F HN 0.137 nan 8.300 nan 0.000 0.570 546 T N 1.228 115.869 114.554 0.144 0.000 3.071 546 T HA 0.165 4.522 4.350 0.012 0.000 0.239 546 T C -0.186 174.543 174.700 0.048 0.000 0.997 546 T CA 0.172 62.315 62.100 0.072 0.000 1.134 546 T CB 0.451 69.335 68.868 0.025 0.000 0.928 546 T HN 0.329 nan 8.240 nan 0.000 0.453 547 V N 1.930 121.873 119.914 0.048 0.000 2.760 547 V HA 0.521 4.648 4.120 0.012 0.000 0.309 547 V C -1.769 174.313 176.094 -0.021 0.000 1.077 547 V CA -1.238 61.056 62.300 -0.010 0.000 0.910 547 V CB 1.839 33.647 31.823 -0.025 0.000 1.008 547 V HN 0.302 nan 8.190 nan 0.000 0.424 548 L N 6.219 127.364 121.223 -0.129 0.000 2.261 548 L HA 0.516 4.863 4.340 0.012 0.000 0.289 548 L C 0.463 177.226 176.870 -0.178 0.000 1.059 548 L CA -0.118 54.593 54.840 -0.215 0.000 0.816 548 L CB 0.856 42.650 42.059 -0.442 0.000 1.191 548 L HN 0.698 nan 8.230 nan 0.000 0.431 549 E N 1.815 121.951 120.200 -0.106 0.000 2.314 549 E HA 0.442 4.799 4.350 0.012 0.000 0.262 549 E C -0.079 176.458 176.600 -0.105 0.000 1.093 549 E CA -0.786 55.560 56.400 -0.090 0.000 0.908 549 E CB 1.376 31.049 29.700 -0.044 0.000 1.091 549 E HN 0.668 nan 8.360 nan 0.000 0.425 550 A N 1.347 124.118 122.820 -0.082 0.000 2.522 550 A HA 0.061 4.389 4.320 0.012 0.000 0.256 550 A C 0.662 178.221 177.584 -0.041 0.000 1.086 550 A CA 0.456 52.455 52.037 -0.063 0.000 0.763 550 A CB 0.330 19.302 19.000 -0.045 0.000 1.024 550 A HN 0.625 nan 8.150 nan 0.000 0.502 551 T N 1.572 116.111 114.554 -0.024 0.000 3.125 551 T HA 0.384 4.741 4.350 0.012 0.000 0.252 551 T C 1.403 176.089 174.700 -0.022 0.000 0.981 551 T CA 1.481 63.562 62.100 -0.032 0.000 1.069 551 T CB -0.517 68.315 68.868 -0.060 0.000 1.091 551 T HN 2.211 nan 8.240 nan 0.000 0.460 552 G N 2.185 111.005 108.800 0.034 0.000 2.233 552 G HA2 -0.269 3.699 3.960 0.012 0.000 0.270 552 G HA3 -0.269 3.699 3.960 0.012 0.000 0.270 552 G C 0.868 175.756 174.900 -0.020 0.000 1.011 552 G CA 0.836 45.963 45.100 0.045 0.000 0.762 552 G HN 0.847 nan 8.290 nan 0.000 0.511 553 I N -4.311 116.166 120.570 -0.155 0.000 3.059 553 I HA 0.265 4.443 4.170 0.012 0.000 0.270 553 I C 2.124 178.092 176.117 -0.250 0.000 1.238 553 I CA 0.440 61.591 61.300 -0.248 0.000 1.478 553 I CB -0.309 37.462 38.000 -0.383 0.000 1.097 553 I HN 0.076 nan 8.210 nan 0.000 0.455 554 F N 1.954 121.939 119.950 0.057 0.000 2.604 554 F HA 0.078 4.615 4.527 0.017 0.000 0.298 554 F C 2.373 178.212 175.800 0.066 0.000 1.131 554 F CA 0.618 58.665 58.000 0.078 0.000 1.457 554 F CB -0.264 38.815 39.000 0.132 0.000 1.095 554 F HN -0.071 nan 8.300 nan 0.000 0.574 555 K N 0.731 121.240 120.400 0.182 0.000 2.147 555 K HA -0.147 4.181 4.320 0.012 0.000 0.205 555 K C 1.646 178.303 176.600 0.095 0.000 1.049 555 K CA 1.463 57.825 56.287 0.125 0.000 0.936 555 K CB -0.229 32.320 32.500 0.083 0.000 0.722 555 K HN 0.215 nan 8.250 nan 0.000 0.446 556 K N 1.030 121.473 120.400 0.073 0.000 2.861 556 K HA 0.268 4.596 4.320 0.012 0.000 0.210 556 K C -0.041 176.592 176.600 0.054 0.000 1.112 556 K CA -0.077 56.241 56.287 0.053 0.000 1.076 556 K CB -0.111 32.407 32.500 0.029 0.000 0.853 556 K HN 0.026 nan 8.250 nan 0.000 0.463 557 L N 1.053 122.333 121.223 0.095 0.000 2.594 557 L HA 0.270 4.617 4.340 0.012 0.000 0.245 557 L C -1.763 175.173 176.870 0.110 0.000 1.460 557 L CA -1.567 53.333 54.840 0.100 0.000 0.865 557 L CB 2.077 44.227 42.059 0.152 0.000 1.131 557 L HN 0.125 nan 8.230 nan 0.000 0.506 558 P HA -0.048 nan 4.420 nan 0.000 0.241 558 P C 0.964 178.306 177.300 0.069 0.000 1.191 558 P CA 0.595 63.740 63.100 0.075 0.000 0.771 558 P CB 0.675 32.412 31.700 0.062 0.000 0.929 559 Q N -0.695 119.151 119.800 0.077 0.000 2.376 559 Q HA 0.128 4.475 4.340 0.012 0.000 0.206 559 Q C 0.651 176.695 176.000 0.072 0.000 0.921 559 Q CA -0.014 55.836 55.803 0.077 0.000 0.911 559 Q CB -0.742 28.057 28.738 0.102 0.000 1.032 559 Q HN 0.136 nan 8.270 nan 0.000 0.510 560 L N 1.643 122.914 121.223 0.081 0.000 2.584 560 L HA -0.052 4.296 4.340 0.012 0.000 0.272 560 L C 0.461 177.354 176.870 0.039 0.000 1.195 560 L CA 0.853 55.738 54.840 0.075 0.000 0.920 560 L CB 0.430 42.561 42.059 0.121 0.000 1.173 560 L HN 0.076 nan 8.230 nan 0.000 0.489 561 R N 3.470 123.984 120.500 0.022 0.000 2.394 561 R HA 0.262 4.609 4.340 0.012 0.000 0.220 561 R C -0.034 176.251 176.300 -0.026 0.000 0.887 561 R CA 0.109 56.208 56.100 -0.003 0.000 1.034 561 R CB 0.162 30.463 30.300 0.002 0.000 1.179 561 R HN 0.534 nan 8.270 nan 0.000 0.561 562 K N 0.855 121.242 120.400 -0.022 0.000 2.501 562 K HA 0.502 4.829 4.320 0.012 0.000 0.252 562 K C -1.400 175.171 176.600 -0.048 0.000 0.934 562 K CA -0.507 55.755 56.287 -0.041 0.000 0.797 562 K CB 1.804 34.287 32.500 -0.028 0.000 1.270 562 K HN -0.129 nan 8.250 nan 0.000 0.431 563 I N 2.811 123.336 120.570 -0.075 0.000 2.478 563 I HA 0.208 4.386 4.170 0.012 0.000 0.287 563 I C -0.796 175.232 176.117 -0.148 0.000 1.042 563 I CA -0.959 60.274 61.300 -0.112 0.000 1.067 563 I CB 1.937 39.886 38.000 -0.085 0.000 1.233 563 I HN 0.447 nan 8.210 nan 0.000 0.431 564 N N 5.858 124.421 118.700 -0.228 0.000 2.485 564 N HA 0.353 5.101 4.740 0.012 0.000 0.243 564 N C -0.470 174.863 175.510 -0.295 0.000 0.987 564 N CA -0.119 52.827 53.050 -0.172 0.000 0.940 564 N CB 0.483 38.919 38.487 -0.086 0.000 1.122 564 N HN 0.438 nan 8.380 nan 0.000 0.509 565 F N 0.539 120.491 119.950 0.003 0.000 2.639 565 F HA 0.272 4.805 4.527 0.010 0.000 0.302 565 F C 1.122 176.937 175.800 0.024 0.000 1.097 565 F CA -0.417 57.570 58.000 -0.022 0.000 1.294 565 F CB 0.425 39.402 39.000 -0.037 0.000 1.027 565 F HN 0.231 nan 8.300 nan 0.000 0.550 566 S N 1.008 116.802 115.700 0.157 0.000 2.559 566 S HA -0.107 4.370 4.470 0.012 0.000 0.282 566 S C 0.596 175.278 174.600 0.138 0.000 1.336 566 S CA -0.065 58.213 58.200 0.130 0.000 1.037 566 S CB -0.033 63.217 63.200 0.083 0.000 0.853 566 S HN 0.460 nan 8.310 nan 0.000 0.523 567 N N 1.909 120.682 118.700 0.122 0.000 2.705 567 N HA -0.186 4.562 4.740 0.012 0.000 0.255 567 N C -0.358 175.240 175.510 0.146 0.000 1.008 567 N CA 0.561 53.679 53.050 0.114 0.000 0.742 567 N CB -1.158 37.384 38.487 0.092 0.000 0.906 567 N HN 0.571 nan 8.380 nan 0.000 0.541 568 N N 0.804 119.608 118.700 0.173 0.000 2.992 568 N HA 0.356 5.103 4.740 0.012 0.000 0.338 568 N C 0.315 175.908 175.510 0.139 0.000 1.376 568 N CA -0.394 52.777 53.050 0.202 0.000 0.778 568 N CB 0.728 39.406 38.487 0.318 0.000 1.232 568 N HN 0.201 nan 8.380 nan 0.000 0.581 569 K N 0.899 121.379 120.400 0.134 0.000 2.954 569 K HA 0.476 4.803 4.320 0.012 0.000 0.171 569 K C -0.899 175.747 176.600 0.076 0.000 1.079 569 K CA -0.186 56.153 56.287 0.086 0.000 0.908 569 K CB -0.114 32.424 32.500 0.063 0.000 1.142 569 K HN 0.338 nan 8.250 nan 0.000 0.613 570 I N 2.478 123.089 120.570 0.068 0.000 2.337 570 I HA 0.003 4.180 4.170 0.012 0.000 0.291 570 I C 1.471 177.594 176.117 0.010 0.000 1.046 570 I CA -0.230 61.089 61.300 0.031 0.000 1.324 570 I CB 1.501 39.491 38.000 -0.017 0.000 1.409 570 I HN 0.575 nan 8.210 nan 0.000 0.494 571 T N 0.314 114.867 114.554 -0.001 0.000 3.031 571 T HA 0.097 4.454 4.350 0.012 0.000 0.254 571 T C 0.391 175.072 174.700 -0.032 0.000 1.060 571 T CA 0.270 62.362 62.100 -0.012 0.000 1.135 571 T CB 0.171 69.032 68.868 -0.011 0.000 0.896 571 T HN 0.465 nan 8.240 nan 0.000 0.472 572 D N -0.413 119.957 120.400 -0.049 0.000 2.732 572 D HA 0.572 5.220 4.640 0.012 0.000 0.229 572 D C -1.514 174.720 176.300 -0.110 0.000 1.152 572 D CA -0.831 53.124 54.000 -0.076 0.000 0.854 572 D CB 1.948 42.706 40.800 -0.070 0.000 1.590 572 D HN 0.283 nan 8.370 nan 0.000 0.468 573 I N 1.990 122.474 120.570 -0.142 0.000 2.389 573 I HA 0.282 4.459 4.170 0.012 0.000 0.288 573 I C 0.381 176.387 176.117 -0.185 0.000 0.999 573 I CA -0.751 60.436 61.300 -0.188 0.000 1.129 573 I CB 1.762 39.637 38.000 -0.208 0.000 1.288 573 I HN 0.177 nan 8.210 nan 0.000 0.444 574 E N 4.598 124.694 120.200 -0.173 0.000 2.373 574 E HA 0.094 4.452 4.350 0.012 0.000 0.263 574 E C -0.195 176.317 176.600 -0.146 0.000 1.073 574 E CA -0.501 55.814 56.400 -0.142 0.000 0.894 574 E CB 1.084 30.715 29.700 -0.115 0.000 1.008 574 E HN 0.492 nan 8.360 nan 0.000 0.420 575 E N 0.673 120.800 120.200 -0.122 0.000 2.406 575 E HA 0.019 4.377 4.350 0.012 0.000 0.258 575 E C 0.214 176.776 176.600 -0.064 0.000 1.043 575 E CA 0.599 56.939 56.400 -0.099 0.000 0.929 575 E CB -0.116 29.530 29.700 -0.091 0.000 0.969 575 E HN 0.769 nan 8.360 nan 0.000 0.462 576 G N 3.031 111.809 108.800 -0.036 0.000 2.135 576 G HA2 -0.267 3.701 3.960 0.012 0.000 0.183 576 G HA3 -0.267 3.701 3.960 0.012 0.000 0.183 576 G C 0.688 175.559 174.900 -0.048 0.000 1.004 576 G CA 0.166 45.265 45.100 -0.002 0.000 0.677 576 G HN 0.709 nan 8.290 nan 0.000 0.512 577 A N -0.774 121.936 122.820 -0.183 0.000 2.121 577 A HA 0.515 4.842 4.320 0.012 0.000 0.218 577 A C 1.250 178.526 177.584 -0.515 0.000 1.154 577 A CA 1.685 53.467 52.037 -0.424 0.000 0.679 577 A CB -0.264 18.296 19.000 -0.734 0.000 0.795 577 A HN 0.836 nan 8.150 nan 0.000 0.458 578 F N -0.326 119.683 119.950 0.098 0.000 2.815 578 F HA 0.262 4.800 4.527 0.018 0.000 0.323 578 F C 0.401 176.257 175.800 0.093 0.000 1.151 578 F CA -1.213 56.818 58.000 0.051 0.000 1.191 578 F CB 0.075 39.058 39.000 -0.029 0.000 1.069 578 F HN 0.205 nan 8.300 nan 0.000 0.514 579 E N 0.964 121.306 120.200 0.237 0.000 2.465 579 E HA 0.252 4.609 4.350 0.012 0.000 0.260 579 E C 1.355 178.077 176.600 0.204 0.000 0.980 579 E CA 1.124 57.631 56.400 0.179 0.000 0.927 579 E CB 0.418 30.190 29.700 0.120 0.000 0.934 579 E HN 0.637 nan 8.360 nan 0.000 0.459 580 G N 2.997 111.891 108.800 0.157 0.000 2.155 580 G HA2 -0.328 3.640 3.960 0.012 0.000 0.257 580 G HA3 -0.328 3.640 3.960 0.012 0.000 0.257 580 G C 0.429 175.424 174.900 0.157 0.000 0.983 580 G CA 0.283 45.469 45.100 0.143 0.000 0.676 580 G HN 0.789 nan 8.290 nan 0.000 0.528 581 A N 0.848 123.760 122.820 0.153 0.000 3.117 581 A HA 0.634 4.961 4.320 0.012 0.000 0.255 581 A C 1.894 179.503 177.584 0.042 0.000 1.583 581 A CA 1.288 53.381 52.037 0.093 0.000 1.234 581 A CB -0.602 18.382 19.000 -0.025 0.000 1.076 581 A HN 1.536 nan 8.150 nan 0.000 0.653 582 S N -1.069 114.667 115.700 0.060 0.000 2.469 582 S HA -0.056 4.421 4.470 0.012 0.000 0.238 582 S C 1.644 176.256 174.600 0.020 0.000 0.998 582 S CA 1.115 59.339 58.200 0.039 0.000 0.957 582 S CB -0.208 63.021 63.200 0.047 0.000 0.764 582 S HN 0.669 nan 8.310 nan 0.000 0.514 583 G N 1.283 110.097 108.800 0.022 0.000 2.539 583 G HA2 0.196 4.164 3.960 0.012 0.000 0.215 583 G HA3 0.196 4.164 3.960 0.012 0.000 0.215 583 G C 0.531 175.424 174.900 -0.012 0.000 1.141 583 G CA 0.389 45.497 45.100 0.014 0.000 0.806 583 G HN 0.660 nan 8.290 nan 0.000 0.533 584 V N 0.146 120.036 119.914 -0.041 0.000 2.715 584 V HA 0.290 4.418 4.120 0.012 0.000 0.299 584 V C 0.875 176.922 176.094 -0.080 0.000 1.054 584 V CA 0.282 62.539 62.300 -0.072 0.000 1.077 584 V CB 0.964 32.706 31.823 -0.134 0.000 0.972 584 V HN 0.312 nan 8.190 nan 0.000 0.484 585 N N 2.803 121.462 118.700 -0.070 0.000 2.349 585 N HA 0.111 4.858 4.740 0.012 0.000 0.180 585 N C 0.124 175.578 175.510 -0.093 0.000 1.024 585 N CA 0.770 53.779 53.050 -0.069 0.000 0.869 585 N CB 0.196 38.654 38.487 -0.049 0.000 1.022 585 N HN 0.957 nan 8.380 nan 0.000 0.433 586 E N 1.376 121.519 120.200 -0.094 0.000 2.275 586 E HA 0.342 4.700 4.350 0.012 0.000 0.270 586 E C -1.259 175.274 176.600 -0.112 0.000 0.882 586 E CA -0.804 55.535 56.400 -0.102 0.000 0.758 586 E CB 1.733 31.389 29.700 -0.073 0.000 1.195 586 E HN 0.183 nan 8.360 nan 0.000 0.419 587 I N 1.293 121.785 120.570 -0.130 0.000 2.433 587 I HA 0.473 4.651 4.170 0.012 0.000 0.292 587 I C -1.364 174.747 176.117 -0.009 0.000 1.001 587 I CA -1.183 60.068 61.300 -0.080 0.000 1.119 587 I CB 1.306 39.215 38.000 -0.151 0.000 1.289 587 I HN 0.518 nan 8.210 nan 0.000 0.438 588 L N 7.129 128.380 121.223 0.048 0.000 2.265 588 L HA 0.410 4.758 4.340 0.012 0.000 0.289 588 L C 0.159 177.122 176.870 0.155 0.000 1.033 588 L CA -0.391 54.491 54.840 0.070 0.000 0.814 588 L CB 1.635 43.721 42.059 0.043 0.000 1.203 588 L HN 0.778 nan 8.230 nan 0.000 0.423 589 L N 1.692 123.002 121.223 0.147 0.000 2.808 589 L HA 0.106 4.453 4.340 0.012 0.000 0.246 589 L C 1.255 178.206 176.870 0.136 0.000 1.153 589 L CA 0.029 54.973 54.840 0.174 0.000 0.956 589 L CB 0.766 42.933 42.059 0.180 0.000 1.270 589 L HN 0.670 nan 8.230 nan 0.000 0.528 590 T N -0.659 113.963 114.554 0.113 0.000 2.946 590 T HA -0.041 4.317 4.350 0.012 0.000 0.312 590 T C 0.779 175.539 174.700 0.100 0.000 1.066 590 T CA 0.446 62.606 62.100 0.100 0.000 1.138 590 T CB 0.253 69.172 68.868 0.085 0.000 1.014 590 T HN 0.330 nan 8.240 nan 0.000 0.544 591 S N 3.907 119.663 115.700 0.092 0.000 3.578 591 S HA -0.123 4.354 4.470 0.012 0.000 0.449 591 S C -0.004 174.648 174.600 0.086 0.000 0.853 591 S CA 0.398 58.647 58.200 0.083 0.000 1.348 591 S CB -1.542 61.706 63.200 0.080 0.000 0.907 591 S HN 0.893 nan 8.310 nan 0.000 0.627 592 N N 0.432 119.179 118.700 0.079 0.000 3.513 592 N HA 0.465 5.213 4.740 0.012 0.000 0.351 592 N C 0.179 175.720 175.510 0.053 0.000 1.624 592 N CA -0.800 52.294 53.050 0.073 0.000 0.712 592 N CB 0.836 39.370 38.487 0.080 0.000 2.106 592 N HN 0.290 nan 8.380 nan 0.000 0.649 593 R N 0.415 120.941 120.500 0.042 0.000 2.700 593 R HA 0.426 4.773 4.340 0.012 0.000 0.399 593 R C -0.473 175.838 176.300 0.018 0.000 1.115 593 R CA -0.225 55.892 56.100 0.027 0.000 1.058 593 R CB 0.101 30.415 30.300 0.023 0.000 1.389 593 R HN 0.310 nan 8.270 nan 0.000 0.582 594 L N 0.898 122.137 121.223 0.027 0.000 2.455 594 L HA 0.055 4.403 4.340 0.012 0.000 0.272 594 L C 1.400 178.278 176.870 0.014 0.000 1.174 594 L CA 0.423 55.275 54.840 0.019 0.000 0.869 594 L CB 0.812 42.897 42.059 0.043 0.000 1.130 594 L HN 0.235 nan 8.230 nan 0.000 0.474 595 E N 2.088 122.286 120.200 -0.003 0.000 2.431 595 E HA 0.065 4.422 4.350 0.012 0.000 0.200 595 E C -0.195 176.397 176.600 -0.014 0.000 0.995 595 E CA 0.097 56.491 56.400 -0.010 0.000 0.915 595 E CB 0.549 30.237 29.700 -0.019 0.000 0.930 595 E HN 0.805 nan 8.360 nan 0.000 0.496 596 N N -1.721 116.969 118.700 -0.017 0.000 3.308 596 N HA 0.243 4.991 4.740 0.012 0.000 0.276 596 N C -1.242 174.249 175.510 -0.032 0.000 1.533 596 N CA -0.722 52.313 53.050 -0.025 0.000 0.878 596 N CB 1.613 40.072 38.487 -0.046 0.000 1.566 596 N HN -0.213 nan 8.380 nan 0.000 0.546 597 V N -0.248 119.625 119.914 -0.069 0.000 2.864 597 V HA 0.563 4.691 4.120 0.012 0.000 0.314 597 V C -0.875 175.129 176.094 -0.149 0.000 1.073 597 V CA -0.542 61.704 62.300 -0.090 0.000 0.956 597 V CB 1.631 33.385 31.823 -0.115 0.000 1.023 597 V HN 0.708 nan 8.190 nan 0.000 0.435 598 Q N -0.309 119.403 119.800 -0.148 0.000 2.340 598 Q HA 0.352 4.699 4.340 0.012 0.000 0.276 598 Q C 0.440 176.384 176.000 -0.093 0.000 1.048 598 Q CA -0.685 55.048 55.803 -0.117 0.000 0.832 598 Q CB 2.048 30.686 28.738 -0.165 0.000 1.373 598 Q HN 1.011 nan 8.270 nan 0.000 0.409 599 H N 0.469 119.535 119.070 -0.008 0.000 2.390 599 H HA -0.130 4.433 4.556 0.013 0.000 0.298 599 H C 1.162 176.523 175.328 0.055 0.000 1.106 599 H CA 1.601 57.727 56.048 0.130 0.000 1.297 599 H CB 0.165 29.994 29.762 0.112 0.000 1.375 599 H HN 0.369 nan 8.280 nan 0.000 0.509 600 K N 0.324 120.330 120.400 -0.656 0.000 2.242 600 K HA -0.189 4.138 4.320 0.012 0.000 0.206 600 K C 2.068 178.514 176.600 -0.256 0.000 1.045 600 K CA 1.982 58.018 56.287 -0.418 0.000 0.930 600 K CB -0.244 32.007 32.500 -0.415 0.000 0.726 600 K HN 0.469 nan 8.250 nan 0.000 0.462 601 M N -1.622 117.742 119.600 -0.393 0.000 2.229 601 M HA -0.059 4.429 4.480 0.012 0.000 0.264 601 M C 0.596 176.663 176.300 -0.388 0.000 1.063 601 M CA 1.355 56.333 55.300 -0.536 0.000 1.114 601 M CB 0.157 32.165 32.600 -0.986 0.000 1.387 601 M HN 0.041 nan 8.290 nan 0.000 0.420 602 F N -0.694 119.328 119.950 0.121 0.000 2.654 602 F HA 0.263 4.804 4.527 0.023 0.000 0.303 602 F C 0.585 176.452 175.800 0.112 0.000 1.099 602 F CA -0.615 57.465 58.000 0.132 0.000 1.270 602 F CB 0.038 39.083 39.000 0.075 0.000 1.024 602 F HN -0.217 nan 8.300 nan 0.000 0.548 603 K N 1.296 121.820 120.400 0.207 0.000 2.491 603 K HA 0.170 4.498 4.320 0.012 0.000 0.279 603 K C 1.090 177.800 176.600 0.183 0.000 1.026 603 K CA 1.360 57.743 56.287 0.160 0.000 1.070 603 K CB 0.172 32.725 32.500 0.088 0.000 0.887 603 K HN 0.556 nan 8.250 nan 0.000 0.481 604 G N 2.948 111.839 108.800 0.151 0.000 2.391 604 G HA2 -0.219 3.748 3.960 0.012 0.000 0.204 604 G HA3 -0.219 3.748 3.960 0.012 0.000 0.204 604 G C 0.091 175.048 174.900 0.095 0.000 1.012 604 G CA -0.496 44.687 45.100 0.138 0.000 0.651 604 G HN 0.527 nan 8.290 nan 0.000 0.494 605 L N 2.120 123.387 121.223 0.072 0.000 2.384 605 L HA 0.361 4.709 4.340 0.012 0.000 0.258 605 L C 1.410 178.280 176.870 -0.001 0.000 1.266 605 L CA -0.467 54.362 54.840 -0.019 0.000 1.162 605 L CB 0.616 42.608 42.059 -0.111 0.000 1.375 605 L HN 0.037 nan 8.230 nan 0.000 0.420 606 E N 0.146 120.354 120.200 0.013 0.000 2.358 606 E HA -0.037 4.320 4.350 0.012 0.000 0.195 606 E C 1.314 177.917 176.600 0.004 0.000 1.010 606 E CA 0.555 56.968 56.400 0.022 0.000 0.856 606 E CB 0.454 30.174 29.700 0.033 0.000 0.795 606 E HN 0.483 nan 8.360 nan 0.000 0.504 607 S N -0.201 115.489 115.700 -0.018 0.000 2.632 607 S HA 0.128 4.606 4.470 0.012 0.000 0.237 607 S C 0.400 174.970 174.600 -0.049 0.000 1.037 607 S CA -0.543 57.643 58.200 -0.024 0.000 1.009 607 S CB 0.616 63.806 63.200 -0.017 0.000 0.974 607 S HN 0.112 nan 8.310 nan 0.000 0.544 608 L N 3.078 124.254 121.223 -0.077 0.000 2.848 608 L HA -0.088 4.260 4.340 0.012 0.000 0.286 608 L C 0.800 177.609 176.870 -0.101 0.000 1.150 608 L CA 0.862 55.632 54.840 -0.116 0.000 0.958 608 L CB 0.335 42.293 42.059 -0.169 0.000 1.322 608 L HN -0.031 nan 8.230 nan 0.000 0.469 609 K N 1.585 121.929 120.400 -0.093 0.000 2.348 609 K HA 0.229 4.556 4.320 0.012 0.000 0.194 609 K C -0.136 176.406 176.600 -0.098 0.000 1.052 609 K CA 0.512 56.751 56.287 -0.081 0.000 1.004 609 K CB 0.603 33.067 32.500 -0.059 0.000 0.873 609 K HN 0.691 nan 8.250 nan 0.000 0.523 610 T N 0.668 115.155 114.554 -0.113 0.000 2.928 610 T HA 0.417 4.775 4.350 0.012 0.000 0.296 610 T C -1.842 172.773 174.700 -0.141 0.000 1.000 610 T CA -0.632 61.399 62.100 -0.114 0.000 0.989 610 T CB 1.631 70.449 68.868 -0.084 0.000 1.005 610 T HN -0.155 nan 8.240 nan 0.000 0.442 611 L N 4.192 125.321 121.223 -0.157 0.000 2.388 611 L HA 0.686 5.034 4.340 0.012 0.000 0.267 611 L C -1.014 175.796 176.870 -0.100 0.000 0.995 611 L CA -0.798 53.939 54.840 -0.173 0.000 0.864 611 L CB 1.208 43.091 42.059 -0.293 0.000 1.216 611 L HN 0.634 nan 8.230 nan 0.000 0.430 612 M N 5.129 124.703 119.600 -0.044 0.000 2.108 612 M HA 0.361 4.848 4.480 0.012 0.000 0.347 612 M C -0.000 176.332 176.300 0.053 0.000 1.326 612 M CA 0.525 55.828 55.300 0.004 0.000 1.126 612 M CB 0.562 33.170 32.600 0.014 0.000 1.606 612 M HN 0.616 nan 8.290 nan 0.000 0.462 613 L N 2.504 123.770 121.223 0.071 0.000 2.906 613 L HA 0.349 4.696 4.340 0.012 0.000 0.255 613 L C 0.713 177.652 176.870 0.115 0.000 1.166 613 L CA -0.282 54.629 54.840 0.118 0.000 0.977 613 L CB 0.021 42.178 42.059 0.163 0.000 1.313 613 L HN 0.603 nan 8.230 nan 0.000 0.549 614 R N 0.747 121.314 120.500 0.113 0.000 2.538 614 R HA -0.105 4.243 4.340 0.012 0.000 0.273 614 R C 0.462 176.833 176.300 0.117 0.000 0.967 614 R CA 0.976 57.162 56.100 0.143 0.000 1.101 614 R CB 0.291 30.688 30.300 0.162 0.000 0.908 614 R HN 0.238 nan 8.270 nan 0.000 0.411 615 S N 1.448 117.205 115.700 0.094 0.000 3.682 615 S HA -0.162 4.315 4.470 0.012 0.000 0.354 615 S C -0.191 174.439 174.600 0.050 0.000 1.034 615 S CA 0.976 59.211 58.200 0.058 0.000 1.084 615 S CB -1.158 62.093 63.200 0.085 0.000 0.903 615 S HN 0.798 nan 8.310 nan 0.000 0.470 616 N N 0.499 119.227 118.700 0.047 0.000 2.786 616 N HA 0.420 5.167 4.740 0.012 0.000 0.315 616 N C 0.821 176.341 175.510 0.016 0.000 1.359 616 N CA -0.625 52.451 53.050 0.043 0.000 0.846 616 N CB 0.438 38.965 38.487 0.066 0.000 1.117 616 N HN 0.220 nan 8.380 nan 0.000 0.541 617 R N 0.141 120.649 120.500 0.014 0.000 2.642 617 R HA 0.408 4.755 4.340 0.012 0.000 0.435 617 R C -0.481 175.814 176.300 -0.009 0.000 1.046 617 R CA -0.256 55.841 56.100 -0.006 0.000 1.103 617 R CB 0.127 30.424 30.300 -0.006 0.000 1.425 617 R HN 0.432 nan 8.270 nan 0.000 0.586 618 I N 1.848 122.422 120.570 0.006 0.000 2.742 618 I HA -0.116 4.061 4.170 0.012 0.000 0.287 618 I C 1.725 177.831 176.117 -0.018 0.000 1.186 618 I CA 0.709 62.015 61.300 0.010 0.000 1.417 618 I CB 1.166 39.198 38.000 0.054 0.000 1.377 618 I HN 0.267 nan 8.210 nan 0.000 0.556 619 T N 1.558 116.097 114.554 -0.025 0.000 3.067 619 T HA 0.116 4.473 4.350 0.012 0.000 0.257 619 T C 0.380 175.057 174.700 -0.037 0.000 1.105 619 T CA 0.132 62.207 62.100 -0.041 0.000 1.104 619 T CB -0.233 68.612 68.868 -0.038 0.000 0.925 619 T HN 0.772 nan 8.240 nan 0.000 0.498 620 C N -0.628 118.663 119.300 -0.014 0.000 3.275 620 C HA 0.752 5.219 4.460 0.012 0.000 0.345 620 C C -1.097 173.906 174.990 0.023 0.000 1.257 620 C CA -1.297 57.726 59.018 0.008 0.000 1.203 620 C CB 1.127 28.862 27.740 -0.007 0.000 1.492 620 C HN 0.149 nan 8.230 nan 0.000 0.484 621 V N 2.323 122.271 119.914 0.056 0.000 2.472 621 V HA 0.782 4.909 4.120 0.012 0.000 0.290 621 V C 1.113 177.172 176.094 -0.058 0.000 1.037 621 V CA 0.841 63.154 62.300 0.022 0.000 0.908 621 V CB 1.619 33.532 31.823 0.149 0.000 0.985 621 V HN 1.376 nan 8.190 nan 0.000 0.454 622 G N 2.008 110.731 108.800 -0.128 0.000 2.451 622 G HA2 0.197 4.164 3.960 0.012 0.000 0.303 622 G HA3 0.197 4.164 3.960 0.012 0.000 0.303 622 G C 0.918 175.720 174.900 -0.164 0.000 1.166 622 G CA -0.306 44.717 45.100 -0.129 0.000 0.884 622 G HN 0.758 nan 8.290 nan 0.000 0.514 623 N N 0.122 118.730 118.700 -0.153 0.000 2.430 623 N HA -0.125 4.623 4.740 0.012 0.000 0.186 623 N C -0.038 175.374 175.510 -0.163 0.000 1.032 623 N CA 1.595 54.533 53.050 -0.187 0.000 0.893 623 N CB 0.082 38.465 38.487 -0.174 0.000 0.957 623 N HN 0.500 nan 8.380 nan 0.000 0.442 624 D N -1.816 118.504 120.400 -0.134 0.000 3.100 624 D HA 0.203 4.850 4.640 0.012 0.000 0.350 624 D C -0.147 176.098 176.300 -0.092 0.000 1.310 624 D CA -0.534 53.393 54.000 -0.122 0.000 0.741 624 D CB 0.054 40.755 40.800 -0.166 0.000 1.248 624 D HN -0.155 nan 8.370 nan 0.000 0.527 625 S N -0.614 114.958 115.700 -0.213 0.000 2.453 625 S HA 0.093 4.570 4.470 0.012 0.000 0.231 625 S C 0.527 174.849 174.600 -0.463 0.000 1.005 625 S CA 0.575 58.526 58.200 -0.416 0.000 0.949 625 S CB -0.171 62.568 63.200 -0.767 0.000 0.774 625 S HN 0.466 nan 8.310 nan 0.000 0.510 626 F N 0.124 120.156 119.950 0.136 0.000 2.772 626 F HA 0.440 4.984 4.527 0.029 0.000 0.316 626 F C 0.409 176.254 175.800 0.074 0.000 1.114 626 F CA -0.649 57.439 58.000 0.147 0.000 1.191 626 F CB 0.312 39.393 39.000 0.134 0.000 1.065 626 F HN -0.023 nan 8.300 nan 0.000 0.534 627 I N 1.373 122.006 120.570 0.105 0.000 2.948 627 I HA -0.101 4.077 4.170 0.012 0.000 0.303 627 I C 1.513 177.669 176.117 0.066 0.000 1.224 627 I CA 1.843 63.126 61.300 -0.027 0.000 1.442 627 I CB 0.285 38.097 38.000 -0.312 0.000 1.328 627 I HN 0.598 nan 8.210 nan 0.000 0.578 628 G N 5.473 114.296 108.800 0.038 0.000 2.199 628 G HA2 -0.269 3.699 3.960 0.012 0.000 0.254 628 G HA3 -0.269 3.699 3.960 0.012 0.000 0.254 628 G C 0.370 175.316 174.900 0.078 0.000 0.982 628 G CA -0.166 44.977 45.100 0.072 0.000 0.632 628 G HN 0.527 nan 8.290 nan 0.000 0.529 629 L N 2.785 124.052 121.223 0.072 0.000 2.796 629 L HA 0.261 4.609 4.340 0.012 0.000 0.235 629 L C 2.023 178.890 176.870 -0.004 0.000 1.344 629 L CA 0.393 55.247 54.840 0.024 0.000 1.245 629 L CB 0.232 42.285 42.059 -0.011 0.000 1.556 629 L HN 0.358 nan 8.230 nan 0.000 0.423 630 S N -2.764 112.945 115.700 0.016 0.000 2.547 630 S HA -0.095 4.382 4.470 0.012 0.000 0.235 630 S C 1.646 176.269 174.600 0.038 0.000 0.980 630 S CA 0.684 58.903 58.200 0.031 0.000 0.941 630 S CB 0.128 63.389 63.200 0.102 0.000 0.763 630 S HN 0.454 nan 8.310 nan 0.000 0.532 631 S N 0.371 116.075 115.700 0.006 0.000 2.512 631 S HA 0.270 4.747 4.470 0.012 0.000 0.216 631 S C 0.581 175.161 174.600 -0.032 0.000 1.006 631 S CA -0.017 58.181 58.200 -0.003 0.000 0.915 631 S CB 0.390 63.586 63.200 -0.007 0.000 0.824 631 S HN 0.572 nan 8.310 nan 0.000 0.497 632 V N 4.133 124.010 119.914 -0.061 0.000 2.585 632 V HA 0.283 4.410 4.120 0.012 0.000 0.296 632 V C 0.793 176.840 176.094 -0.078 0.000 1.035 632 V CA 0.026 62.269 62.300 -0.094 0.000 1.084 632 V CB 0.868 32.597 31.823 -0.155 0.000 0.953 632 V HN 0.537 nan 8.190 nan 0.000 0.483 633 R N 4.655 125.110 120.500 -0.074 0.000 2.404 633 R HA 0.476 4.823 4.340 0.012 0.000 0.237 633 R C -0.025 176.229 176.300 -0.077 0.000 0.907 633 R CA -0.267 55.796 56.100 -0.062 0.000 1.063 633 R CB 0.358 30.632 30.300 -0.044 0.000 1.134 633 R HN 0.607 nan 8.270 nan 0.000 0.529 634 L N 1.709 122.874 121.223 -0.097 0.000 2.491 634 L HA 0.464 4.811 4.340 0.012 0.000 0.267 634 L C -2.043 174.747 176.870 -0.132 0.000 0.971 634 L CA -1.358 53.422 54.840 -0.101 0.000 0.857 634 L CB 2.157 44.168 42.059 -0.080 0.000 1.226 634 L HN 0.085 nan 8.230 nan 0.000 0.408 635 L N 3.982 125.111 121.223 -0.156 0.000 2.376 635 L HA 0.566 4.914 4.340 0.012 0.000 0.275 635 L C -0.892 175.902 176.870 -0.128 0.000 0.987 635 L CA 0.151 54.873 54.840 -0.197 0.000 0.828 635 L CB 1.973 43.825 42.059 -0.344 0.000 1.249 635 L HN 0.503 nan 8.230 nan 0.000 0.409 636 S N 4.967 120.628 115.700 -0.065 0.000 2.429 636 S HA 0.565 5.042 4.470 0.012 0.000 0.302 636 S C 0.462 175.099 174.600 0.061 0.000 1.115 636 S CA -0.492 57.715 58.200 0.012 0.000 1.095 636 S CB 0.432 63.652 63.200 0.034 0.000 0.987 636 S HN 0.735 nan 8.310 nan 0.000 0.474 637 L N 4.660 125.944 121.223 0.102 0.000 2.910 637 L HA 0.313 4.660 4.340 0.012 0.000 0.252 637 L C -0.042 176.907 176.870 0.131 0.000 1.195 637 L CA -0.383 54.535 54.840 0.131 0.000 1.003 637 L CB -0.148 42.007 42.059 0.160 0.000 1.328 637 L HN 0.677 nan 8.230 nan 0.000 0.540 638 Y N 2.004 122.329 120.300 0.041 0.000 2.811 638 Y HA -0.131 4.425 4.550 0.010 0.000 0.334 638 Y C 1.041 176.956 175.900 0.026 0.000 1.247 638 Y CA 0.569 58.691 58.100 0.035 0.000 1.526 638 Y CB 0.219 38.695 38.460 0.027 0.000 1.284 638 Y HN 0.307 nan 8.280 nan 0.000 0.586 639 D N 2.793 122.690 120.400 -0.838 0.000 2.699 639 D HA -0.276 4.371 4.640 0.012 0.000 0.239 639 D C -0.600 175.559 176.300 -0.234 0.000 1.136 639 D CA 1.155 54.797 54.000 -0.597 0.000 0.668 639 D CB -1.082 39.413 40.800 -0.508 0.000 1.060 639 D HN 0.760 nan 8.370 nan 0.000 0.429 640 N N -0.452 118.139 118.700 -0.182 0.000 2.868 640 N HA 0.367 5.115 4.740 0.012 0.000 0.301 640 N C 0.346 175.771 175.510 -0.141 0.000 1.364 640 N CA -0.276 52.709 53.050 -0.108 0.000 0.767 640 N CB 0.278 38.737 38.487 -0.047 0.000 1.120 640 N HN 0.123 nan 8.380 nan 0.000 0.470 641 Q N 0.565 120.286 119.800 -0.131 0.000 2.013 641 Q HA 0.426 4.773 4.340 0.012 0.000 0.233 641 Q C -1.287 174.617 176.000 -0.160 0.000 0.834 641 Q CA -0.097 55.625 55.803 -0.134 0.000 1.040 641 Q CB 0.054 28.742 28.738 -0.083 0.000 1.248 641 Q HN 0.414 nan 8.270 nan 0.000 0.425 642 I N 0.055 120.481 120.570 -0.239 0.000 2.529 642 I HA 0.114 4.292 4.170 0.012 0.000 0.284 642 I C 1.001 176.910 176.117 -0.347 0.000 1.082 642 I CA 0.367 61.517 61.300 -0.250 0.000 1.406 642 I CB 1.504 39.353 38.000 -0.252 0.000 1.405 642 I HN 0.143 nan 8.210 nan 0.000 0.548 643 T N 2.668 117.134 114.554 -0.147 0.000 3.114 643 T HA 0.098 4.455 4.350 0.012 0.000 0.240 643 T C 0.578 175.333 174.700 0.092 0.000 0.983 643 T CA 0.661 62.727 62.100 -0.056 0.000 1.151 643 T CB 0.416 69.262 68.868 -0.038 0.000 0.974 643 T HN 0.827 nan 8.240 nan 0.000 0.442 644 T N -0.546 114.075 114.554 0.112 0.000 2.742 644 T HA 0.760 5.118 4.350 0.012 0.000 0.282 644 T C -1.346 173.489 174.700 0.226 0.000 1.025 644 T CA -0.712 61.515 62.100 0.211 0.000 1.020 644 T CB 1.887 70.851 68.868 0.160 0.000 1.317 644 T HN -0.097 nan 8.240 nan 0.000 0.538 645 V N 0.785 120.854 119.914 0.260 0.000 2.567 645 V HA 0.705 4.832 4.120 0.012 0.000 0.298 645 V C 0.463 176.776 176.094 0.365 0.000 1.047 645 V CA -1.125 61.325 62.300 0.249 0.000 0.880 645 V CB 1.049 33.014 31.823 0.236 0.000 1.009 645 V HN 1.387 nan 8.190 nan 0.000 0.429 646 A N 6.809 129.699 122.820 0.116 0.000 2.531 646 A HA 0.544 4.872 4.320 0.012 0.000 0.236 646 A C -2.350 174.998 177.584 -0.394 0.000 1.062 646 A CA -0.792 51.219 52.037 -0.043 0.000 0.760 646 A CB -0.299 18.622 19.000 -0.131 0.000 0.995 646 A HN 0.638 nan 8.150 nan 0.000 0.501 647 P HA 0.157 nan 4.420 nan 0.000 0.261 647 P C 0.965 177.568 177.300 -1.162 0.000 1.173 647 P CA 2.109 64.047 63.100 -1.936 0.000 0.760 647 P CB 0.357 31.366 31.700 -1.151 0.000 0.783 648 G N 3.184 111.248 108.800 -1.226 0.000 2.160 648 G HA2 -0.303 3.664 3.960 0.012 0.000 0.251 648 G HA3 -0.303 3.664 3.960 0.012 0.000 0.251 648 G C 1.108 175.734 174.900 -0.456 0.000 1.008 648 G CA 0.278 45.035 45.100 -0.572 0.000 0.724 648 G HN 0.676 nan 8.290 nan 0.000 0.514 649 A N -0.936 121.500 122.820 -0.639 0.000 2.070 649 A HA 0.381 4.709 4.320 0.012 0.000 0.220 649 A C 1.835 179.189 177.584 -0.384 0.000 1.159 649 A CA 1.872 53.564 52.037 -0.574 0.000 0.656 649 A CB -0.299 18.207 19.000 -0.823 0.000 0.800 649 A HN 0.808 nan 8.150 nan 0.000 0.453 650 F N -1.378 118.495 119.950 -0.127 0.000 2.727 650 F HA 0.072 4.616 4.527 0.028 0.000 0.302 650 F C 1.445 177.253 175.800 0.014 0.000 1.107 650 F CA -0.265 57.694 58.000 -0.069 0.000 1.277 650 F CB 0.216 39.073 39.000 -0.237 0.000 1.079 650 F HN 0.050 nan 8.300 nan 0.000 0.594 651 D N 0.462 120.947 120.400 0.141 0.000 2.220 651 D HA -0.231 4.417 4.640 0.012 0.000 0.198 651 D C 2.357 178.664 176.300 0.013 0.000 1.001 651 D CA 2.042 56.133 54.000 0.152 0.000 0.875 651 D CB -0.659 40.186 40.800 0.076 0.000 0.921 651 D HN 0.228 nan 8.370 nan 0.000 0.454 652 T N -0.326 114.193 114.554 -0.057 0.000 2.777 652 T HA -0.101 4.257 4.350 0.012 0.000 0.266 652 T C 1.159 175.589 174.700 -0.451 0.000 1.040 652 T CA 0.300 62.263 62.100 -0.230 0.000 1.141 652 T CB -0.313 68.501 68.868 -0.090 0.000 0.868 652 T HN 0.117 nan 8.240 nan 0.000 0.444 653 L N 2.301 123.434 121.223 -0.151 0.000 2.449 653 L HA 0.153 4.500 4.340 0.012 0.000 0.266 653 L C 1.022 177.862 176.870 -0.050 0.000 1.321 653 L CA 0.016 54.804 54.840 -0.087 0.000 1.194 653 L CB -0.590 41.476 42.059 0.011 0.000 1.384 653 L HN 0.455 nan 8.230 nan 0.000 0.438 654 H N -0.835 118.275 119.070 0.066 0.000 2.545 654 H HA -0.054 4.492 4.556 -0.016 0.000 0.282 654 H C 1.877 177.225 175.328 0.034 0.000 1.020 654 H CA 0.652 56.733 56.048 0.056 0.000 1.243 654 H CB 0.460 30.247 29.762 0.043 0.000 1.377 654 H HN 0.498 nan 8.280 nan 0.000 0.581 655 S N 0.219 115.983 115.700 0.107 0.000 2.524 655 S HA 0.071 4.548 4.470 0.012 0.000 0.215 655 S C 0.311 174.923 174.600 0.019 0.000 0.986 655 S CA -0.390 57.842 58.200 0.054 0.000 0.911 655 S CB 0.144 63.360 63.200 0.027 0.000 0.805 655 S HN 0.126 nan 8.310 nan 0.000 0.501 656 L N 3.247 124.481 121.223 0.018 0.000 2.559 656 L HA 0.090 4.438 4.340 0.012 0.000 0.274 656 L C 0.985 177.843 176.870 -0.020 0.000 1.205 656 L CA 0.667 55.499 54.840 -0.013 0.000 0.907 656 L CB 0.486 42.547 42.059 0.004 0.000 1.153 656 L HN 0.177 nan 8.230 nan 0.000 0.490 657 S N 0.607 116.281 115.700 -0.043 0.000 2.663 657 S HA 0.255 4.732 4.470 0.012 0.000 0.247 657 S C 0.432 174.995 174.600 -0.060 0.000 1.074 657 S CA 0.051 58.222 58.200 -0.049 0.000 0.955 657 S CB 0.333 63.508 63.200 -0.041 0.000 0.901 657 S HN 0.572 nan 8.310 nan 0.000 0.505 658 T N 3.129 117.643 114.554 -0.066 0.000 2.906 658 T HA 0.632 4.990 4.350 0.012 0.000 0.302 658 T C -1.676 172.974 174.700 -0.083 0.000 1.002 658 T CA -0.297 61.762 62.100 -0.068 0.000 0.988 658 T CB 1.590 70.422 68.868 -0.061 0.000 0.972 658 T HN 0.272 nan 8.240 nan 0.000 0.447 659 L N 4.076 125.250 121.223 -0.081 0.000 2.345 659 L HA 0.604 4.951 4.340 0.012 0.000 0.274 659 L C -0.599 176.246 176.870 -0.041 0.000 0.999 659 L CA -0.558 54.218 54.840 -0.108 0.000 0.849 659 L CB 1.108 43.059 42.059 -0.180 0.000 1.220 659 L HN 0.409 nan 8.230 nan 0.000 0.422 660 N N 5.168 123.864 118.700 -0.008 0.000 2.437 660 N HA 0.229 4.976 4.740 0.012 0.000 0.243 660 N C 0.337 175.930 175.510 0.140 0.000 1.041 660 N CA -0.065 53.025 53.050 0.066 0.000 0.940 660 N CB 0.767 39.297 38.487 0.071 0.000 1.133 660 N HN 0.830 nan 8.380 nan 0.000 0.506 661 L N 2.721 124.048 121.223 0.173 0.000 2.529 661 L HA 0.209 4.556 4.340 0.012 0.000 0.223 661 L C 0.761 177.819 176.870 0.314 0.000 1.113 661 L CA 0.002 55.007 54.840 0.275 0.000 0.861 661 L CB 0.028 42.283 42.059 0.327 0.000 1.012 661 L HN 0.395 nan 8.230 nan 0.000 0.461 662 L N 0.537 121.943 121.223 0.305 0.000 2.499 662 L HA 0.078 4.426 4.340 0.012 0.000 0.281 662 L C 1.169 178.103 176.870 0.106 0.000 1.234 662 L CA 0.489 55.507 54.840 0.297 0.000 0.839 662 L CB 0.084 42.368 42.059 0.375 0.000 1.104 662 L HN 0.257 nan 8.230 nan 0.000 0.500 663 A N 1.942 124.760 122.820 -0.004 0.000 3.002 663 A HA -0.168 4.159 4.320 0.012 0.000 0.272 663 A C -0.126 177.299 177.584 -0.264 0.000 1.421 663 A CA 0.233 52.124 52.037 -0.242 0.000 0.766 663 A CB -2.293 16.280 19.000 -0.711 0.000 1.034 663 A HN 0.814 nan 8.150 nan 0.000 0.541 664 N N 0.148 118.727 118.700 -0.201 0.000 2.225 664 N HA 0.519 5.267 4.740 0.012 0.000 0.298 664 N C -3.026 172.267 175.510 -0.361 0.000 1.076 664 N CA -1.387 51.437 53.050 -0.377 0.000 0.792 664 N CB 2.365 40.441 38.487 -0.685 0.000 1.498 664 N HN 0.159 nan 8.380 nan 0.000 0.474 665 P HA 0.170 nan 4.420 nan 0.000 0.230 665 P C -0.500 176.720 177.300 -0.135 0.000 1.791 665 P CA -0.158 62.852 63.100 -0.150 0.000 1.020 665 P CB -0.969 30.668 31.700 -0.106 0.000 1.977 666 F N 1.467 121.423 119.950 0.011 0.000 2.608 666 F HA 0.007 4.541 4.527 0.011 0.000 0.380 666 F C 1.515 177.331 175.800 0.026 0.000 1.083 666 F CA 0.250 58.264 58.000 0.024 0.000 1.266 666 F CB 0.172 39.190 39.000 0.030 0.000 1.076 666 F HN 0.144 nan 8.300 nan 0.000 0.574 667 N N 3.540 122.385 118.700 0.241 0.000 2.457 667 N HA 0.153 4.900 4.740 0.012 0.000 0.250 667 N C -1.115 174.521 175.510 0.211 0.000 0.982 667 N CA -0.448 52.702 53.050 0.167 0.000 0.941 667 N CB 0.848 39.410 38.487 0.126 0.000 1.120 667 N HN 0.558 nan 8.380 nan 0.000 0.505 668 c N 4.427 123.123 118.600 0.160 0.000 3.057 668 c HA 0.205 4.782 4.570 0.012 0.000 0.563 668 c C 0.666 174.925 174.090 0.282 0.000 1.129 668 c CA -0.987 55.484 56.329 0.236 0.000 1.284 668 c CB -2.555 39.955 42.510 0.000 0.000 1.532 668 c HN 0.637 nan 8.230 nan 0.000 0.631 669 N N 0.045 118.945 118.700 0.333 0.000 2.448 669 N HA 0.121 4.868 4.740 0.012 0.000 0.274 669 N C 1.300 177.057 175.510 0.412 0.000 1.239 669 N CA -0.667 52.587 53.050 0.339 0.000 0.982 669 N CB -0.080 38.600 38.487 0.321 0.000 1.199 669 N HN 0.443 nan 8.380 nan 0.000 0.576 670 c N -2.290 116.495 118.600 0.308 0.000 2.400 670 c HA -0.073 4.505 4.570 0.012 0.000 0.291 670 c C 1.947 176.071 174.090 0.056 0.000 1.372 670 c CA 0.208 56.636 56.329 0.165 0.000 1.800 670 c CB -2.051 40.477 42.510 0.029 0.000 1.869 670 c HN 0.617 nan 8.230 nan 0.000 0.533 671 Y N -0.135 120.242 120.300 0.129 0.000 2.516 671 Y HA 0.210 4.767 4.550 0.011 0.000 0.291 671 Y C 2.202 178.190 175.900 0.146 0.000 1.131 671 Y CA 0.983 59.160 58.100 0.128 0.000 1.281 671 Y CB -0.128 38.404 38.460 0.120 0.000 1.013 671 Y HN 0.329 nan 8.280 nan 0.000 0.554 672 L N -1.240 120.071 121.223 0.148 0.000 2.808 672 L HA 0.418 4.766 4.340 0.012 0.000 0.246 672 L C 1.951 178.410 176.870 -0.686 0.000 1.153 672 L CA 0.239 54.996 54.840 -0.138 0.000 0.956 672 L CB -0.356 41.710 42.059 0.012 0.000 1.270 672 L HN 0.059 nan 8.230 nan 0.000 0.528 673 A N 0.839 123.201 122.820 -0.762 0.000 1.884 673 A HA -0.255 4.072 4.320 0.012 0.000 0.219 673 A C 2.030 179.194 177.584 -0.700 0.000 1.197 673 A CA 2.320 53.620 52.037 -1.229 0.000 0.637 673 A CB -1.227 17.492 19.000 -0.469 0.000 0.827 673 A HN 0.753 nan 8.150 nan 0.000 0.450 674 W N 0.002 121.098 121.300 -0.340 0.000 2.325 674 W HA -0.182 4.478 4.660 -0.001 0.000 0.299 674 W C 1.462 177.929 176.519 -0.086 0.000 1.215 674 W CA 1.453 58.699 57.345 -0.165 0.000 1.244 674 W CB -1.199 28.193 29.460 -0.113 0.000 1.140 674 W HN 0.309 nan 8.180 nan 0.000 0.523 675 L N 3.014 123.330 121.223 -1.511 0.000 2.083 675 L HA 0.072 4.420 4.340 0.012 0.000 0.209 675 L C 2.666 179.262 176.870 -0.457 0.000 1.083 675 L CA 2.621 56.651 54.840 -1.351 0.000 0.752 675 L CB -1.382 39.905 42.059 -1.286 0.000 0.899 675 L HN 0.074 nan 8.230 nan 0.000 0.433 676 G N -0.886 107.672 108.800 -0.404 0.000 2.628 676 G HA2 -0.328 3.640 3.960 0.012 0.000 0.217 676 G HA3 -0.328 3.640 3.960 0.012 0.000 0.217 676 G C 1.426 176.302 174.900 -0.039 0.000 1.240 676 G CA 0.826 45.841 45.100 -0.141 0.000 0.792 676 G HN 0.442 nan 8.290 nan 0.000 0.593 677 E N -0.337 119.855 120.200 -0.013 0.000 2.068 677 E HA -0.253 4.104 4.350 0.012 0.000 0.207 677 E C 2.073 178.747 176.600 0.122 0.000 1.032 677 E CA 1.749 58.190 56.400 0.068 0.000 0.839 677 E CB -0.442 29.325 29.700 0.111 0.000 0.758 677 E HN 0.629 nan 8.360 nan 0.000 0.457 678 W N 1.439 122.744 121.300 0.007 0.000 2.321 678 W HA -0.205 4.450 4.660 -0.008 0.000 0.306 678 W C 2.210 178.735 176.519 0.010 0.000 1.217 678 W CA 1.615 59.004 57.345 0.073 0.000 1.257 678 W CB -0.516 29.042 29.460 0.163 0.000 1.145 678 W HN 0.027 nan 8.180 nan 0.000 0.509 679 L N 0.627 121.923 121.223 0.123 0.000 2.046 679 L HA -0.213 4.134 4.340 0.012 0.000 0.208 679 L C 2.770 179.551 176.870 -0.147 0.000 1.077 679 L CA 2.048 56.859 54.840 -0.049 0.000 0.747 679 L CB -0.945 41.120 42.059 0.010 0.000 0.896 679 L HN 0.086 nan 8.230 nan 0.000 0.432 680 R N 0.257 120.708 120.500 -0.082 0.000 2.307 680 R HA -0.117 4.230 4.340 0.012 0.000 0.199 680 R C 1.943 178.179 176.300 -0.108 0.000 1.000 680 R CA 0.936 56.987 56.100 -0.081 0.000 1.023 680 R CB -0.103 30.175 30.300 -0.036 0.000 0.908 680 R HN 0.295 nan 8.270 nan 0.000 0.473 681 K N 0.854 121.163 120.400 -0.152 0.000 2.287 681 K HA 0.118 4.446 4.320 0.012 0.000 0.199 681 K C 0.012 176.466 176.600 -0.242 0.000 1.061 681 K CA 0.029 56.226 56.287 -0.150 0.000 0.976 681 K CB 0.551 32.998 32.500 -0.089 0.000 0.898 681 K HN -0.088 nan 8.250 nan 0.000 0.492 682 K N 2.216 122.347 120.400 -0.448 0.000 2.273 682 K HA 0.094 4.421 4.320 0.012 0.000 0.287 682 K C -0.449 175.930 176.600 -0.368 0.000 1.089 682 K CA 0.014 55.999 56.287 -0.504 0.000 0.909 682 K CB 1.197 33.114 32.500 -0.973 0.000 1.123 682 K HN 0.158 nan 8.250 nan 0.000 0.473 683 R N 2.048 122.412 120.500 -0.226 0.000 3.072 683 R HA 0.242 4.589 4.340 0.012 0.000 0.220 683 R C 0.314 176.514 176.300 -0.166 0.000 1.627 683 R CA 0.747 56.749 56.100 -0.163 0.000 1.079 683 R CB -1.410 28.825 30.300 -0.109 0.000 1.217 683 R HN 0.593 nan 8.270 nan 0.000 0.615 684 I N 0.255 120.706 120.570 -0.198 0.000 2.571 684 I HA 0.559 4.736 4.170 0.012 0.000 0.289 684 I C 0.223 176.266 176.117 -0.123 0.000 1.115 684 I CA -1.300 59.904 61.300 -0.160 0.000 1.045 684 I CB 1.890 39.774 38.000 -0.193 0.000 1.238 684 I HN 0.349 nan 8.210 nan 0.000 0.424 685 V N 5.067 124.930 119.914 -0.084 0.000 2.509 685 V HA 0.263 4.390 4.120 0.012 0.000 0.297 685 V C 1.361 177.427 176.094 -0.046 0.000 1.014 685 V CA 1.438 63.701 62.300 -0.061 0.000 1.127 685 V CB 0.076 31.868 31.823 -0.052 0.000 0.925 685 V HN 1.042 nan 8.190 nan 0.000 0.480 686 T N 0.458 114.995 114.554 -0.029 0.000 2.966 686 T HA 0.379 4.737 4.350 0.012 0.000 0.254 686 T C 1.408 176.125 174.700 0.028 0.000 0.961 686 T CA 0.470 62.572 62.100 0.003 0.000 0.915 686 T CB 0.938 69.814 68.868 0.013 0.000 1.186 686 T HN 1.239 nan 8.240 nan 0.000 0.505 687 G N 2.165 110.972 108.800 0.012 0.000 2.213 687 G HA2 -0.264 3.704 3.960 0.012 0.000 0.236 687 G HA3 -0.264 3.704 3.960 0.012 0.000 0.236 687 G C 0.208 175.127 174.900 0.031 0.000 0.991 687 G CA 0.085 45.200 45.100 0.026 0.000 0.629 687 G HN 0.758 nan 8.290 nan 0.000 0.517 688 N N -0.393 118.321 118.700 0.023 0.000 2.890 688 N HA -0.075 4.672 4.740 0.012 0.000 0.257 688 N C -2.370 173.159 175.510 0.031 0.000 1.111 688 N CA 0.845 53.903 53.050 0.013 0.000 0.669 688 N CB -0.766 37.725 38.487 0.006 0.000 0.950 688 N HN 0.502 nan 8.380 nan 0.000 0.568 689 P HA 0.164 nan 4.420 nan 0.000 0.268 689 P C -0.235 177.083 177.300 0.030 0.000 1.205 689 P CA 0.389 63.530 63.100 0.068 0.000 0.771 689 P CB 0.557 32.244 31.700 -0.022 0.000 0.858 690 R N 1.384 121.948 120.500 0.107 0.000 2.664 690 R HA 0.484 4.831 4.340 0.012 0.000 0.286 690 R C -0.541 175.832 176.300 0.121 0.000 0.967 690 R CA -0.687 55.455 56.100 0.071 0.000 0.933 690 R CB 1.026 31.360 30.300 0.056 0.000 1.146 690 R HN 0.475 nan 8.270 nan 0.000 0.468 691 c N 1.979 120.607 118.600 0.047 0.000 2.662 691 c HA 0.060 4.637 4.570 0.012 0.000 0.420 691 c C 1.426 175.542 174.090 0.044 0.000 1.314 691 c CA 0.027 56.388 56.329 0.053 0.000 1.963 691 c CB 0.782 43.251 42.510 -0.068 0.000 2.686 691 c HN 0.816 nan 8.230 nan 0.000 0.609 692 Q N 0.788 120.631 119.800 0.073 0.000 2.422 692 Q HA 0.263 4.611 4.340 0.012 0.000 0.255 692 Q C 0.135 176.154 176.000 0.032 0.000 0.864 692 Q CA 1.036 56.866 55.803 0.044 0.000 0.968 692 Q CB 0.301 29.066 28.738 0.044 0.000 1.130 692 Q HN 0.688 nan 8.270 nan 0.000 0.556 693 K N 0.370 120.794 120.400 0.039 0.000 2.328 693 K HA 0.477 4.804 4.320 0.012 0.000 0.246 693 K C -2.684 173.905 176.600 -0.018 0.000 0.955 693 K CA -2.624 53.688 56.287 0.043 0.000 0.817 693 K CB 2.075 34.617 32.500 0.070 0.000 1.208 693 K HN -0.095 nan 8.250 nan 0.000 0.432 694 P HA 0.028 nan 4.420 nan 0.000 0.276 694 P C 0.225 177.574 177.300 0.082 0.000 1.252 694 P CA -0.205 62.965 63.100 0.117 0.000 0.802 694 P CB 0.302 32.134 31.700 0.220 0.000 1.035 695 Y N 0.262 120.572 120.300 0.017 0.000 2.133 695 Y HA -0.308 4.249 4.550 0.012 0.000 0.279 695 Y C 1.979 177.906 175.900 0.046 0.000 1.209 695 Y CA 1.362 59.486 58.100 0.040 0.000 1.152 695 Y CB -1.999 36.513 38.460 0.086 0.000 0.961 695 Y HN 0.235 nan 8.280 nan 0.000 0.512 696 F N 0.250 119.602 119.950 -0.996 0.000 2.699 696 F HA 0.203 4.739 4.527 0.014 0.000 0.298 696 F C 0.868 176.467 175.800 -0.335 0.000 1.154 696 F CA 0.476 58.031 58.000 -0.742 0.000 1.457 696 F CB -0.377 38.086 39.000 -0.895 0.000 1.106 696 F HN 0.101 nan 8.300 nan 0.000 0.585 697 L N 0.338 121.169 121.223 -0.653 0.000 3.135 697 L HA 0.239 4.586 4.340 0.012 0.000 0.279 697 L C 0.555 177.268 176.870 -0.261 0.000 1.200 697 L CA -0.395 54.134 54.840 -0.518 0.000 1.016 697 L CB 0.015 41.632 42.059 -0.738 0.000 1.391 697 L HN -0.064 nan 8.230 nan 0.000 0.588 698 K N 1.557 121.857 120.400 -0.167 0.000 2.451 698 K HA -0.078 4.249 4.320 0.012 0.000 0.280 698 K C 0.476 177.047 176.600 -0.049 0.000 1.020 698 K CA 0.496 56.743 56.287 -0.066 0.000 1.008 698 K CB 0.388 32.882 32.500 -0.009 0.000 0.917 698 K HN 0.028 nan 8.250 nan 0.000 0.478 699 E N 1.635 121.821 120.200 -0.023 0.000 3.303 699 E HA -0.193 4.164 4.350 0.012 0.000 0.302 699 E C -1.169 175.419 176.600 -0.021 0.000 0.902 699 E CA 0.688 57.085 56.400 -0.006 0.000 1.042 699 E CB -1.193 28.508 29.700 0.002 0.000 1.528 699 E HN 0.572 nan 8.360 nan 0.000 0.424 700 I N 0.601 121.143 120.570 -0.047 0.000 2.460 700 I HA 0.385 4.562 4.170 0.012 0.000 0.298 700 I C -2.175 173.914 176.117 -0.046 0.000 0.989 700 I CA -2.488 58.778 61.300 -0.057 0.000 1.173 700 I CB 1.661 39.601 38.000 -0.100 0.000 1.338 700 I HN -0.167 nan 8.210 nan 0.000 0.456 701 P HA 0.240 nan 4.420 nan 0.000 0.275 701 P C 0.841 178.121 177.300 -0.033 0.000 1.227 701 P CA -0.225 62.861 63.100 -0.024 0.000 0.781 701 P CB 0.845 32.535 31.700 -0.017 0.000 0.906 702 I N 2.068 122.614 120.570 -0.041 0.000 2.151 702 I HA -0.335 3.842 4.170 0.012 0.000 0.243 702 I C 2.308 178.458 176.117 0.055 0.000 1.080 702 I CA 1.867 63.161 61.300 -0.010 0.000 1.339 702 I CB -0.665 37.257 38.000 -0.130 0.000 1.039 702 I HN 0.540 nan 8.210 nan 0.000 0.409 703 Q N 0.596 120.396 119.800 0.001 0.000 2.439 703 Q HA -0.227 4.120 4.340 0.012 0.000 0.211 703 Q C 1.113 177.132 176.000 0.032 0.000 0.978 703 Q CA 1.650 57.461 55.803 0.013 0.000 0.897 703 Q CB -0.091 28.637 28.738 -0.017 0.000 0.956 703 Q HN 0.448 nan 8.270 nan 0.000 0.483 704 D N 0.175 120.585 120.400 0.017 0.000 2.301 704 D HA 0.072 4.720 4.640 0.012 0.000 0.206 704 D C 0.026 176.327 176.300 0.002 0.000 0.979 704 D CA 0.144 54.146 54.000 0.004 0.000 0.874 704 D CB 0.425 41.214 40.800 -0.018 0.000 0.968 704 D HN 0.040 nan 8.370 nan 0.000 0.510 705 V N 1.850 121.755 119.914 -0.015 0.000 2.585 705 V HA 0.210 4.338 4.120 0.012 0.000 0.296 705 V C 0.783 176.888 176.094 0.017 0.000 1.035 705 V CA -0.675 61.558 62.300 -0.111 0.000 1.084 705 V CB 0.790 32.341 31.823 -0.453 0.000 0.953 705 V HN 0.131 nan 8.190 nan 0.000 0.483 706 A N 4.302 127.118 122.820 -0.005 0.000 2.498 706 A HA 0.493 4.821 4.320 0.012 0.000 0.239 706 A C 1.631 179.313 177.584 0.164 0.000 1.068 706 A CA 0.320 52.400 52.037 0.071 0.000 0.766 706 A CB 0.006 19.031 19.000 0.043 0.000 1.003 706 A HN 1.577 nan 8.150 nan 0.000 0.497 707 I N 0.995 121.689 120.570 0.207 0.000 2.367 707 I HA -0.281 3.896 4.170 0.012 0.000 0.256 707 I C 2.070 178.326 176.117 0.232 0.000 1.132 707 I CA 2.822 64.277 61.300 0.258 0.000 1.397 707 I CB -1.774 36.314 38.000 0.147 0.000 1.074 707 I HN 0.927 nan 8.210 nan 0.000 0.435 708 Q N -0.642 119.244 119.800 0.143 0.000 2.297 708 Q HA -0.158 4.190 4.340 0.012 0.000 0.204 708 Q C 1.353 177.422 176.000 0.115 0.000 0.962 708 Q CA 1.395 57.265 55.803 0.112 0.000 0.879 708 Q CB -0.023 28.758 28.738 0.072 0.000 0.947 708 Q HN 0.803 nan 8.270 nan 0.000 0.462 709 D N -0.646 119.801 120.400 0.078 0.000 2.360 709 D HA 0.032 4.679 4.640 0.012 0.000 0.210 709 D C -0.533 175.749 176.300 -0.030 0.000 1.047 709 D CA 0.122 54.159 54.000 0.061 0.000 0.854 709 D CB 0.281 41.095 40.800 0.022 0.000 0.936 709 D HN 0.087 nan 8.370 nan 0.000 0.514 710 F N 1.774 121.771 119.950 0.079 0.000 2.468 710 F HA 0.122 4.657 4.527 0.014 0.000 0.356 710 F C 0.904 176.756 175.800 0.086 0.000 1.167 710 F CA 0.142 58.181 58.000 0.065 0.000 1.135 710 F CB 0.506 39.530 39.000 0.041 0.000 1.197 710 F HN -0.269 nan 8.300 nan 0.000 0.569 711 T N -0.131 114.567 114.554 0.241 0.000 3.631 711 T HA 0.219 4.576 4.350 0.012 0.000 0.256 711 T C -0.268 174.544 174.700 0.187 0.000 1.187 711 T CA -1.008 61.206 62.100 0.191 0.000 1.667 711 T CB -1.028 67.942 68.868 0.170 0.000 0.804 711 T HN 0.653 nan 8.240 nan 0.000 0.639 712 c N 0.226 118.945 118.600 0.200 0.000 2.437 712 c HA 0.512 5.090 4.570 0.012 0.000 0.399 712 c C 1.034 175.221 174.090 0.162 0.000 1.478 712 c CA 0.155 56.614 56.329 0.217 0.000 1.538 712 c CB -1.743 40.958 42.510 0.317 0.000 2.506 712 c HN 0.857 nan 8.230 nan 0.000 0.603 713 D N 2.431 122.922 120.400 0.151 0.000 2.558 713 D HA 0.482 5.130 4.640 0.012 0.000 0.221 713 D C 0.544 176.901 176.300 0.094 0.000 1.143 713 D CA 1.306 55.376 54.000 0.117 0.000 1.010 713 D CB -0.570 40.299 40.800 0.115 0.000 1.068 713 D HN 1.935 nan 8.370 nan 0.000 0.511 714 D N 0.000 120.451 120.400 0.086 0.000 6.856 714 D HA 0.000 4.647 4.640 0.012 0.000 0.175 714 D CA 0.000 54.040 54.000 0.067 0.000 0.868 714 D CB 0.000 40.831 40.800 0.051 0.000 0.688 714 D HN 0.000 nan 8.370 nan 0.000 0.683