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 2pnl_1_G DATA FIRST_RESID 514 DATA SEQUENCE GKFSRALKNR LESANYEEVE LPPPSKGVIV PVVHTVKSAP GEAFGSLAII DATA SEQUENCE IPGEYPELLD ANQQVLSHFA NDTGSVWGIG EDIPFEGDNX CYTALPLKEI DATA SEQUENCE KRNGNIVVEK IFAGPIXGPS AQLGLSLLVN DIEDGVPRXV FTGEIADDEE DATA SEQUENCE TIIPICGVDI AAIAAHEQGL PLIGNQPGVD EEVRNTSLAA HLIQTGTLPV DATA SEQUENCE QRA 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 514 G HA2 0.000 nan 3.960 nan 0.000 0.244 514 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 514 G C 0.000 174.939 174.900 0.066 0.000 0.946 514 G CA 0.000 45.123 45.100 0.038 0.000 0.502 515 K N 0.894 121.332 120.400 0.064 0.000 2.511 515 K HA -0.001 4.321 4.320 0.002 0.000 0.277 515 K C -0.298 176.376 176.600 0.122 0.000 1.025 515 K CA -0.169 56.173 56.287 0.093 0.000 1.112 515 K CB 0.606 33.146 32.500 0.066 0.000 0.859 515 K HN 0.467 nan 8.250 nan 0.000 0.485 516 F N 4.080 124.058 119.950 0.047 0.000 2.602 516 F HA -0.061 4.467 4.527 0.002 0.000 0.385 516 F C -0.070 175.773 175.800 0.072 0.000 1.063 516 F CA 0.701 58.744 58.000 0.070 0.000 1.233 516 F CB 0.429 39.465 39.000 0.061 0.000 1.067 516 F HN 0.635 nan 8.300 nan 0.000 0.564 517 S N 5.935 121.180 115.700 -0.758 0.000 2.659 517 S HA 0.371 4.843 4.470 0.002 0.000 0.312 517 S C 0.581 174.676 174.600 -0.842 0.000 1.114 517 S CA -1.058 56.743 58.200 -0.665 0.000 1.063 517 S CB 1.791 64.841 63.200 -0.249 0.000 0.996 517 S HN 0.895 nan 8.310 nan 0.000 0.478 518 R N 3.211 123.283 120.500 -0.713 0.000 2.112 518 R HA -0.131 4.211 4.340 0.002 0.000 0.242 518 R C 2.347 178.503 176.300 -0.241 0.000 1.137 518 R CA 2.405 58.304 56.100 -0.334 0.000 0.944 518 R CB -1.159 29.093 30.300 -0.079 0.000 0.857 518 R HN 0.903 nan 8.270 nan 0.000 0.435 519 A N 0.791 123.501 122.820 -0.183 0.000 1.873 519 A HA -0.207 4.114 4.320 0.002 0.000 0.218 519 A C 2.200 179.697 177.584 -0.145 0.000 1.193 519 A CA 1.685 53.644 52.037 -0.129 0.000 0.629 519 A CB -0.945 18.002 19.000 -0.088 0.000 0.826 519 A HN 0.402 nan 8.150 nan 0.000 0.447 520 L N -0.324 120.808 121.223 -0.152 0.000 1.989 520 L HA -0.234 4.108 4.340 0.002 0.000 0.211 520 L C 2.550 179.274 176.870 -0.242 0.000 1.071 520 L CA 2.900 57.677 54.840 -0.106 0.000 0.749 520 L CB -0.871 41.179 42.059 -0.015 0.000 0.890 520 L HN 0.597 nan 8.230 nan 0.000 0.431 521 K N 0.631 120.766 120.400 -0.442 0.000 2.052 521 K HA -0.259 4.062 4.320 0.002 0.000 0.215 521 K C 1.688 177.888 176.600 -0.666 0.000 1.053 521 K CA 2.333 58.038 56.287 -0.969 0.000 0.934 521 K CB -0.301 31.853 32.500 -0.577 0.000 0.717 521 K HN 0.292 nan 8.250 nan 0.000 0.450 522 N N 0.150 118.643 118.700 -0.345 0.000 2.244 522 N HA -0.072 4.670 4.740 0.002 0.000 0.183 522 N C 1.718 177.131 175.510 -0.162 0.000 1.016 522 N CA 1.148 54.071 53.050 -0.211 0.000 0.866 522 N CB -0.103 38.306 38.487 -0.131 0.000 0.980 522 N HN 0.292 nan 8.380 nan 0.000 0.430 523 R N 0.260 120.671 120.500 -0.148 0.000 2.062 523 R HA 0.110 4.452 4.340 0.002 0.000 0.229 523 R C 2.038 178.303 176.300 -0.057 0.000 1.128 523 R CA 0.779 56.830 56.100 -0.082 0.000 0.960 523 R CB -0.279 29.989 30.300 -0.053 0.000 0.855 523 R HN 0.219 nan 8.270 nan 0.000 0.432 524 L N 0.408 121.591 121.223 -0.066 0.000 2.240 524 L HA -0.020 4.322 4.340 0.002 0.000 0.211 524 L C 1.843 178.709 176.870 -0.005 0.000 1.106 524 L CA 0.929 55.782 54.840 0.022 0.000 0.793 524 L CB -0.320 41.824 42.059 0.141 0.000 0.927 524 L HN 0.167 nan 8.230 nan 0.000 0.446 525 E N 0.473 120.593 120.200 -0.134 0.000 2.371 525 E HA -0.089 4.263 4.350 0.002 0.000 0.194 525 E C 2.219 178.795 176.600 -0.040 0.000 1.012 525 E CA 1.050 57.388 56.400 -0.103 0.000 0.860 525 E CB 0.101 29.673 29.700 -0.214 0.000 0.811 525 E HN 0.525 nan 8.360 nan 0.000 0.502 526 S N 0.859 116.532 115.700 -0.045 0.000 2.469 526 S HA -0.076 4.396 4.470 0.002 0.000 0.238 526 S C 2.022 176.627 174.600 0.008 0.000 0.998 526 S CA 0.855 59.043 58.200 -0.021 0.000 0.957 526 S CB -0.023 63.157 63.200 -0.032 0.000 0.764 526 S HN 0.242 nan 8.310 nan 0.000 0.514 527 A N 1.424 124.263 122.820 0.032 0.000 2.218 527 A HA 0.243 4.564 4.320 0.002 0.000 0.209 527 A C 0.768 178.463 177.584 0.185 0.000 1.168 527 A CA -0.438 51.635 52.037 0.060 0.000 0.804 527 A CB -0.511 18.515 19.000 0.042 0.000 0.834 527 A HN 0.605 nan 8.150 nan 0.000 0.482 528 N N 0.057 118.857 118.700 0.168 0.000 2.353 528 N HA 0.298 5.040 4.740 0.002 0.000 0.248 528 N C -0.658 175.008 175.510 0.260 0.000 1.240 528 N CA 1.161 54.330 53.050 0.197 0.000 0.862 528 N CB 0.178 38.713 38.487 0.081 0.000 1.086 528 N HN 0.616 nan 8.380 nan 0.000 0.453 529 Y N -2.432 117.888 120.300 0.032 0.000 2.725 529 Y HA 0.275 4.826 4.550 0.002 0.000 0.333 529 Y C -0.664 175.252 175.900 0.028 0.000 1.242 529 Y CA -1.160 56.954 58.100 0.024 0.000 1.059 529 Y CB 0.796 39.268 38.460 0.020 0.000 1.306 529 Y HN 0.569 nan 8.280 nan 0.000 0.454 530 E N 0.317 120.543 120.200 0.044 0.000 2.297 530 E HA -0.252 4.099 4.350 0.002 0.000 0.228 530 E C -0.633 175.921 176.600 -0.077 0.000 1.213 530 E CA 1.069 57.447 56.400 -0.037 0.000 0.712 530 E CB -0.519 29.127 29.700 -0.089 0.000 1.202 530 E HN 0.609 nan 8.360 nan 0.000 0.376 531 E N 1.191 121.372 120.200 -0.032 0.000 2.406 531 E HA 0.145 4.497 4.350 0.002 0.000 0.258 531 E C -0.086 176.505 176.600 -0.015 0.000 1.043 531 E CA 0.151 56.535 56.400 -0.026 0.000 0.929 531 E CB 0.605 30.302 29.700 -0.006 0.000 0.969 531 E HN 0.213 nan 8.360 nan 0.000 0.462 532 V N 1.441 121.341 119.914 -0.023 0.000 3.001 532 V HA 0.526 4.648 4.120 0.002 0.000 0.314 532 V C -0.568 175.517 176.094 -0.014 0.000 1.099 532 V CA -1.008 61.284 62.300 -0.013 0.000 0.989 532 V CB 1.869 33.685 31.823 -0.012 0.000 1.040 532 V HN 0.703 nan 8.190 nan 0.000 0.434 533 E N 2.415 122.610 120.200 -0.008 0.000 2.102 533 E HA 0.511 4.863 4.350 0.002 0.000 0.263 533 E C -1.105 175.488 176.600 -0.012 0.000 0.894 533 E CA -0.655 55.739 56.400 -0.010 0.000 0.746 533 E CB 1.443 31.140 29.700 -0.004 0.000 1.129 533 E HN 0.789 nan 8.360 nan 0.000 0.416 534 L N 6.013 127.220 121.223 -0.026 0.000 2.436 534 L HA 0.347 4.688 4.340 0.002 0.000 0.265 534 L C -1.832 175.023 176.870 -0.025 0.000 1.168 534 L CA -1.593 53.225 54.840 -0.036 0.000 0.815 534 L CB 0.663 42.671 42.059 -0.084 0.000 1.109 534 L HN 0.535 nan 8.230 nan 0.000 0.462 535 P HA 0.166 nan 4.420 nan 0.000 0.273 535 P C -2.695 174.597 177.300 -0.014 0.000 1.250 535 P CA -1.547 61.548 63.100 -0.008 0.000 0.793 535 P CB -0.392 31.311 31.700 0.004 0.000 1.011 536 P HA 0.250 nan 4.420 nan 0.000 0.271 536 P C -2.293 175.008 177.300 0.002 0.000 1.226 536 P CA -0.960 62.140 63.100 -0.001 0.000 0.765 536 P CB -1.179 30.524 31.700 0.006 0.000 0.835 537 P HA 0.091 nan 4.420 nan 0.000 0.281 537 P C 1.076 178.395 177.300 0.031 0.000 1.252 537 P CA -0.236 62.870 63.100 0.009 0.000 0.778 537 P CB 0.719 32.422 31.700 0.004 0.000 0.895 538 S N 3.291 119.013 115.700 0.038 0.000 2.380 538 S HA -0.218 4.253 4.470 0.002 0.000 0.229 538 S C 0.746 175.378 174.600 0.054 0.000 1.043 538 S CA 1.309 59.534 58.200 0.042 0.000 1.038 538 S CB -0.606 62.618 63.200 0.042 0.000 0.872 538 S HN 0.685 nan 8.310 nan 0.000 0.456 539 K N -1.098 119.348 120.400 0.077 0.000 2.283 539 K HA 0.743 5.064 4.320 0.002 0.000 0.257 539 K C -0.445 176.217 176.600 0.104 0.000 1.066 539 K CA -0.745 55.595 56.287 0.089 0.000 0.891 539 K CB 1.418 33.979 32.500 0.102 0.000 1.438 539 K HN 0.428 nan 8.250 nan 0.000 0.464 540 G N -0.103 108.754 108.800 0.095 0.000 2.402 540 G HA2 0.364 4.325 3.960 0.002 0.000 0.301 540 G HA3 0.364 4.325 3.960 0.002 0.000 0.301 540 G C -2.256 172.692 174.900 0.080 0.000 1.615 540 G CA -0.527 44.627 45.100 0.090 0.000 0.889 540 G HN 0.446 nan 8.290 nan 0.000 0.647 541 V N 2.297 122.255 119.914 0.075 0.000 2.735 541 V HA 0.766 4.887 4.120 0.002 0.000 0.310 541 V C -0.313 175.852 176.094 0.119 0.000 1.061 541 V CA -0.942 61.425 62.300 0.111 0.000 0.913 541 V CB 1.677 33.533 31.823 0.054 0.000 1.005 541 V HN 0.677 nan 8.190 nan 0.000 0.428 542 I N 6.459 127.126 120.570 0.161 0.000 2.412 542 I HA 0.652 4.824 4.170 0.002 0.000 0.296 542 I C -0.359 175.833 176.117 0.125 0.000 0.987 542 I CA -0.745 60.619 61.300 0.106 0.000 1.180 542 I CB 1.841 39.878 38.000 0.062 0.000 1.340 542 I HN 0.531 nan 8.210 nan 0.000 0.455 543 V N 3.903 123.866 119.914 0.080 0.000 3.040 543 V HA 0.757 4.878 4.120 0.002 0.000 0.312 543 V C -2.874 173.236 176.094 0.027 0.000 1.115 543 V CA -2.152 60.189 62.300 0.069 0.000 0.998 543 V CB 1.922 33.783 31.823 0.063 0.000 1.042 543 V HN 0.495 nan 8.190 nan 0.000 0.433 544 P HA 0.693 nan 4.420 nan 0.000 0.283 544 P C -1.271 175.998 177.300 -0.052 0.000 1.278 544 P CA -0.788 62.300 63.100 -0.021 0.000 0.834 544 P CB 2.093 33.770 31.700 -0.039 0.000 1.150 545 V N 0.027 119.885 119.914 -0.094 0.000 2.932 545 V HA 0.329 4.451 4.120 0.002 0.000 0.307 545 V C -0.299 175.565 176.094 -0.383 0.000 1.147 545 V CA -0.730 61.435 62.300 -0.225 0.000 0.951 545 V CB 2.523 34.191 31.823 -0.257 0.000 1.031 545 V HN 0.241 nan 8.190 nan 0.000 0.426 546 V N 3.476 123.118 119.914 -0.453 0.000 2.581 546 V HA 0.607 4.728 4.120 0.002 0.000 0.303 546 V C -0.775 174.913 176.094 -0.676 0.000 1.041 546 V CA -0.667 61.356 62.300 -0.461 0.000 0.907 546 V CB 1.913 33.605 31.823 -0.218 0.000 0.994 546 V HN 0.849 nan 8.190 nan 0.000 0.442 547 H N 1.850 120.632 119.070 -0.480 0.000 2.529 547 H HA 0.630 5.187 4.556 0.002 0.000 0.348 547 H C -0.290 174.835 175.328 -0.339 0.000 1.079 547 H CA -0.240 55.478 56.048 -0.550 0.000 1.198 547 H CB 2.294 31.346 29.762 -1.183 0.000 1.521 547 H HN 0.688 nan 8.280 nan 0.000 0.514 548 T N 1.441 115.964 114.554 -0.052 0.000 2.906 548 T HA 0.555 4.907 4.350 0.002 0.000 0.295 548 T C -1.264 173.462 174.700 0.043 0.000 1.075 548 T CA -0.651 61.451 62.100 0.004 0.000 1.005 548 T CB 1.831 70.689 68.868 -0.015 0.000 1.136 548 T HN 0.302 nan 8.240 nan 0.000 0.498 549 V N 2.559 122.507 119.914 0.057 0.000 2.925 549 V HA 0.749 4.870 4.120 0.002 0.000 0.311 549 V C 1.102 177.220 176.094 0.041 0.000 1.104 549 V CA 0.286 62.620 62.300 0.057 0.000 0.954 549 V CB 1.732 33.607 31.823 0.086 0.000 1.022 549 V HN 1.183 nan 8.190 nan 0.000 0.427 550 K N 1.811 122.231 120.400 0.034 0.000 2.147 550 K HA -0.104 4.217 4.320 0.002 0.000 0.205 550 K C 1.818 178.435 176.600 0.028 0.000 1.049 550 K CA 2.151 58.454 56.287 0.026 0.000 0.936 550 K CB -0.899 31.614 32.500 0.022 0.000 0.722 550 K HN 1.289 nan 8.250 nan 0.000 0.446 551 S N -0.731 114.991 115.700 0.035 0.000 2.607 551 S HA 0.475 4.946 4.470 0.002 0.000 0.224 551 S C 0.756 175.373 174.600 0.030 0.000 0.969 551 S CA 0.248 58.467 58.200 0.032 0.000 0.927 551 S CB -0.259 62.964 63.200 0.037 0.000 0.772 551 S HN 0.839 nan 8.310 nan 0.000 0.533 552 A N 2.262 125.102 122.820 0.034 0.000 2.340 552 A HA 0.709 5.030 4.320 0.002 0.000 0.297 552 A C -1.856 175.744 177.584 0.025 0.000 1.195 552 A CA -1.545 50.510 52.037 0.029 0.000 0.769 552 A CB 1.347 20.370 19.000 0.038 0.000 1.163 552 A HN 0.270 nan 8.150 nan 0.000 0.472 553 P HA 0.117 nan 4.420 nan 0.000 0.222 553 P C 0.903 178.212 177.300 0.015 0.000 1.157 553 P CA 1.336 64.446 63.100 0.015 0.000 0.816 553 P CB 0.492 32.199 31.700 0.012 0.000 0.813 554 G N -0.208 108.601 108.800 0.015 0.000 4.432 554 G HA2 0.188 4.150 3.960 0.002 0.000 0.294 554 G HA3 0.188 4.150 3.960 0.002 0.000 0.294 554 G C -0.328 174.585 174.900 0.021 0.000 1.141 554 G CA -0.117 44.993 45.100 0.017 0.000 0.895 554 G HN 0.089 nan 8.290 nan 0.000 0.548 555 E N 0.004 120.218 120.200 0.023 0.000 2.248 555 E HA 0.695 5.046 4.350 0.002 0.000 0.267 555 E C -0.806 175.822 176.600 0.048 0.000 0.877 555 E CA -0.684 55.730 56.400 0.024 0.000 0.759 555 E CB 2.598 32.306 29.700 0.013 0.000 1.182 555 E HN 0.260 nan 8.360 nan 0.000 0.418 556 A N 2.319 125.177 122.820 0.064 0.000 2.609 556 A HA 0.835 5.157 4.320 0.002 0.000 0.291 556 A C -1.699 176.005 177.584 0.200 0.000 1.096 556 A CA -0.762 51.329 52.037 0.091 0.000 0.684 556 A CB 1.167 20.192 19.000 0.042 0.000 1.282 556 A HN 0.558 nan 8.150 nan 0.000 0.412 557 F N -1.046 118.986 119.950 0.137 0.000 2.668 557 F HA 0.824 5.352 4.527 0.002 0.000 0.309 557 F C -0.030 175.952 175.800 0.303 0.000 1.117 557 F CA -0.416 57.742 58.000 0.263 0.000 0.951 557 F CB 1.018 40.097 39.000 0.130 0.000 1.323 557 F HN 0.973 nan 8.300 nan 0.000 0.451 558 G N 0.432 109.500 108.800 0.448 0.000 2.441 558 G HA2 0.580 4.541 3.960 0.002 0.000 0.334 558 G HA3 0.580 4.541 3.960 0.002 0.000 0.334 558 G C -1.478 173.649 174.900 0.378 0.000 1.161 558 G CA -0.379 44.852 45.100 0.219 0.000 0.935 558 G HN 1.084 nan 8.290 nan 0.000 0.488 559 S N -0.315 115.527 115.700 0.237 0.000 2.697 559 S HA 0.778 5.249 4.470 0.002 0.000 0.289 559 S C -1.062 173.617 174.600 0.131 0.000 1.149 559 S CA -0.820 57.548 58.200 0.281 0.000 0.850 559 S CB 1.383 64.896 63.200 0.522 0.000 1.151 559 S HN 0.505 nan 8.310 nan 0.000 0.491 560 L N 1.323 122.615 121.223 0.114 0.000 2.341 560 L HA 0.893 5.235 4.340 0.002 0.000 0.267 560 L C -0.207 176.704 176.870 0.069 0.000 1.009 560 L CA -0.983 53.896 54.840 0.065 0.000 0.819 560 L CB 1.950 44.037 42.059 0.046 0.000 1.323 560 L HN 0.924 nan 8.230 nan 0.000 0.425 561 A N 2.697 125.547 122.820 0.050 0.000 2.454 561 A HA 0.814 5.135 4.320 0.002 0.000 0.302 561 A C -1.471 176.141 177.584 0.046 0.000 1.079 561 A CA -0.455 51.612 52.037 0.050 0.000 0.731 561 A CB 2.039 21.066 19.000 0.045 0.000 1.299 561 A HN 0.655 nan 8.150 nan 0.000 0.413 562 I N 1.408 122.004 120.570 0.043 0.000 2.509 562 I HA 0.631 4.802 4.170 0.002 0.000 0.293 562 I C -1.364 174.785 176.117 0.054 0.000 1.020 562 I CA -1.013 60.313 61.300 0.045 0.000 1.088 562 I CB 1.416 39.434 38.000 0.030 0.000 1.267 562 I HN 0.558 nan 8.210 nan 0.000 0.430 563 I N 8.828 129.439 120.570 0.067 0.000 2.411 563 I HA 0.428 4.599 4.170 0.002 0.000 0.284 563 I C -0.595 175.605 176.117 0.139 0.000 1.012 563 I CA -0.665 60.692 61.300 0.096 0.000 1.119 563 I CB 1.414 39.447 38.000 0.054 0.000 1.261 563 I HN 0.417 nan 8.210 nan 0.000 0.448 564 I N 5.570 126.255 120.570 0.191 0.000 2.892 564 I HA 0.714 4.885 4.170 0.002 0.000 0.306 564 I C -2.933 173.383 176.117 0.332 0.000 1.078 564 I CA -2.741 58.693 61.300 0.223 0.000 1.032 564 I CB 2.259 40.293 38.000 0.057 0.000 1.229 564 I HN 0.142 nan 8.210 nan 0.000 0.435 565 P HA 0.301 nan 4.420 nan 0.000 0.271 565 P C 0.120 177.443 177.300 0.039 0.000 1.238 565 P CA 1.135 64.162 63.100 -0.122 0.000 0.794 565 P CB 0.213 31.822 31.700 -0.151 0.000 0.959 566 G N 0.207 108.989 108.800 -0.031 0.000 2.855 566 G HA2 -0.171 3.790 3.960 0.002 0.000 0.352 566 G HA3 -0.171 3.790 3.960 0.002 0.000 0.352 566 G C -1.205 173.869 174.900 0.291 0.000 1.415 566 G CA -0.647 44.539 45.100 0.144 0.000 0.871 566 G HN 0.535 nan 8.290 nan 0.000 0.543 567 E N -0.531 119.734 120.200 0.109 0.000 2.158 567 E HA 0.564 4.916 4.350 0.002 0.000 0.271 567 E C -1.130 175.261 176.600 -0.348 0.000 0.911 567 E CA -0.476 55.936 56.400 0.021 0.000 0.767 567 E CB 1.520 31.226 29.700 0.010 0.000 1.120 567 E HN 0.492 nan 8.360 nan 0.000 0.405 568 Y N 1.894 122.058 120.300 -0.227 0.000 2.685 568 Y HA 0.190 4.741 4.550 0.002 0.000 0.284 568 Y C -2.031 173.699 175.900 -0.282 0.000 0.944 568 Y CA -1.459 56.519 58.100 -0.202 0.000 1.107 568 Y CB 0.819 39.227 38.460 -0.086 0.000 1.188 568 Y HN 0.525 nan 8.280 nan 0.000 0.635 569 P HA -0.203 nan 4.420 nan 0.000 0.216 569 P C 0.776 177.955 177.300 -0.203 0.000 1.150 569 P CA 1.703 64.518 63.100 -0.474 0.000 0.843 569 P CB 0.271 31.463 31.700 -0.846 0.000 0.787 570 E N -0.817 119.283 120.200 -0.166 0.000 2.515 570 E HA -0.066 4.285 4.350 0.002 0.000 0.201 570 E C 1.533 178.117 176.600 -0.027 0.000 1.071 570 E CA 0.617 56.970 56.400 -0.078 0.000 0.880 570 E CB -1.042 28.612 29.700 -0.077 0.000 0.828 570 E HN 0.306 nan 8.360 nan 0.000 0.540 571 L N -0.243 120.972 121.223 -0.013 0.000 2.554 571 L HA 0.217 4.559 4.340 0.002 0.000 0.225 571 L C 0.270 177.121 176.870 -0.032 0.000 1.104 571 L CA -0.045 54.791 54.840 -0.006 0.000 0.866 571 L CB 0.169 42.247 42.059 0.033 0.000 1.047 571 L HN 0.116 nan 8.230 nan 0.000 0.468 572 L N 0.414 121.628 121.223 -0.016 0.000 2.296 572 L HA 0.244 4.585 4.340 0.002 0.000 0.286 572 L C 0.247 177.140 176.870 0.037 0.000 1.023 572 L CA -0.608 54.237 54.840 0.008 0.000 0.812 572 L CB 1.277 43.361 42.059 0.041 0.000 1.223 572 L HN -0.013 nan 8.230 nan 0.000 0.421 573 D N 2.275 122.715 120.400 0.066 0.000 2.515 573 D HA -0.111 4.531 4.640 0.002 0.000 0.230 573 D C 0.992 177.374 176.300 0.136 0.000 1.181 573 D CA 0.705 54.813 54.000 0.181 0.000 0.875 573 D CB 1.309 42.268 40.800 0.265 0.000 1.213 573 D HN 0.693 nan 8.370 nan 0.000 0.478 574 A N 4.270 127.182 122.820 0.154 0.000 1.908 574 A HA -0.272 4.049 4.320 0.002 0.000 0.218 574 A C 1.918 179.558 177.584 0.093 0.000 1.181 574 A CA 2.051 54.155 52.037 0.112 0.000 0.627 574 A CB -0.751 18.318 19.000 0.114 0.000 0.818 574 A HN 0.828 nan 8.150 nan 0.000 0.445 575 N N -0.398 118.346 118.700 0.074 0.000 2.348 575 N HA -0.160 4.581 4.740 0.002 0.000 0.185 575 N C 1.574 177.102 175.510 0.029 0.000 1.019 575 N CA 1.380 54.442 53.050 0.019 0.000 0.880 575 N CB -0.179 38.259 38.487 -0.081 0.000 0.965 575 N HN 0.661 nan 8.380 nan 0.000 0.437 576 Q N 0.123 119.958 119.800 0.058 0.000 2.392 576 Q HA 0.115 4.456 4.340 0.002 0.000 0.203 576 Q C -0.075 176.013 176.000 0.146 0.000 0.917 576 Q CA 0.239 56.091 55.803 0.082 0.000 0.939 576 Q CB 0.451 29.235 28.738 0.076 0.000 1.063 576 Q HN 0.421 nan 8.270 nan 0.000 0.516 577 Q N 0.914 120.809 119.800 0.159 0.000 3.026 577 Q HA 0.171 4.512 4.340 0.002 0.000 0.258 577 Q C -1.204 175.026 176.000 0.383 0.000 1.388 577 Q CA -0.081 55.879 55.803 0.262 0.000 1.000 577 Q CB 0.282 29.108 28.738 0.146 0.000 1.634 577 Q HN -0.011 nan 8.270 nan 0.000 0.571 578 V N 1.648 121.774 119.914 0.352 0.000 2.760 578 V HA 0.314 4.435 4.120 0.002 0.000 0.309 578 V C -0.618 175.425 176.094 -0.086 0.000 1.077 578 V CA -1.037 61.350 62.300 0.145 0.000 0.910 578 V CB 1.922 33.775 31.823 0.050 0.000 1.008 578 V HN 0.398 nan 8.190 nan 0.000 0.424 579 L N 3.282 124.236 121.223 -0.449 0.000 2.326 579 L HA 0.665 5.007 4.340 0.002 0.000 0.278 579 L C 0.295 176.973 176.870 -0.320 0.000 1.092 579 L CA 1.060 55.490 54.840 -0.684 0.000 0.810 579 L CB 1.569 43.041 42.059 -0.978 0.000 1.153 579 L HN 0.787 nan 8.230 nan 0.000 0.439 580 S N 1.953 117.480 115.700 -0.289 0.000 2.536 580 S HA 0.544 5.015 4.470 0.002 0.000 0.298 580 S C -1.218 173.246 174.600 -0.226 0.000 1.083 580 S CA -0.474 57.605 58.200 -0.202 0.000 0.995 580 S CB 1.139 64.215 63.200 -0.207 0.000 1.058 580 S HN 0.659 nan 8.310 nan 0.000 0.488 581 H N 0.241 119.159 119.070 -0.253 0.000 2.533 581 H HA 0.558 5.116 4.556 0.002 0.000 0.343 581 H C -0.555 174.608 175.328 -0.275 0.000 1.160 581 H CA -0.379 55.550 56.048 -0.198 0.000 1.218 581 H CB 0.670 30.367 29.762 -0.109 0.000 1.566 581 H HN 0.458 nan 8.280 nan 0.000 0.522 582 F N 1.026 120.915 119.950 -0.101 0.000 2.426 582 F HA 0.316 4.845 4.527 0.003 0.000 0.309 582 F C 1.133 176.913 175.800 -0.032 0.000 1.246 582 F CA -0.090 57.839 58.000 -0.118 0.000 1.229 582 F CB 0.359 39.294 39.000 -0.108 0.000 1.255 582 F HN 0.588 nan 8.300 nan 0.000 0.558 583 A N 2.408 125.323 122.820 0.159 0.000 2.609 583 A HA 0.056 4.377 4.320 0.002 0.000 0.232 583 A C 0.824 178.491 177.584 0.138 0.000 1.041 583 A CA 0.317 52.421 52.037 0.111 0.000 0.753 583 A CB -0.563 18.500 19.000 0.104 0.000 0.966 583 A HN 0.966 nan 8.150 nan 0.000 0.510 584 N N 0.158 118.913 118.700 0.090 0.000 1.911 584 N HA -0.252 4.490 4.740 0.002 0.000 0.160 584 N C 0.280 175.861 175.510 0.119 0.000 0.585 584 N CA 2.282 55.378 53.050 0.076 0.000 1.293 584 N CB -0.751 37.773 38.487 0.062 0.000 1.355 584 N HN 0.969 nan 8.380 nan 0.000 0.425 585 D N -0.927 119.546 120.400 0.122 0.000 2.785 585 D HA 0.312 4.954 4.640 0.002 0.000 0.324 585 D C 0.138 176.506 176.300 0.113 0.000 1.523 585 D CA 0.778 54.860 54.000 0.136 0.000 0.789 585 D CB -0.134 40.712 40.800 0.076 0.000 1.171 585 D HN 0.527 nan 8.370 nan 0.000 0.447 586 T N -3.223 111.397 114.554 0.111 0.000 3.054 586 T HA 0.589 4.941 4.350 0.002 0.000 0.255 586 T C 0.988 175.666 174.700 -0.036 0.000 1.035 586 T CA 0.176 62.283 62.100 0.011 0.000 0.941 586 T CB 1.139 69.979 68.868 -0.046 0.000 1.026 586 T HN 0.244 nan 8.240 nan 0.000 0.533 587 G N -0.270 108.566 108.800 0.060 0.000 2.369 587 G HA2 0.416 4.377 3.960 0.002 0.000 0.307 587 G HA3 0.416 4.377 3.960 0.002 0.000 0.307 587 G C -1.379 173.642 174.900 0.201 0.000 1.327 587 G CA -0.396 44.786 45.100 0.137 0.000 0.963 587 G HN 0.410 nan 8.290 nan 0.000 0.590 588 S N -2.271 113.535 115.700 0.178 0.000 2.615 588 S HA 0.772 5.243 4.470 0.002 0.000 0.269 588 S C -1.257 173.333 174.600 -0.016 0.000 1.161 588 S CA -0.286 57.818 58.200 -0.160 0.000 0.817 588 S CB 2.071 65.005 63.200 -0.442 0.000 1.131 588 S HN 1.515 nan 8.310 nan 0.000 0.467 589 V N 1.667 121.477 119.914 -0.174 0.000 2.532 589 V HA 0.369 4.490 4.120 0.002 0.000 0.294 589 V C -1.377 174.680 176.094 -0.062 0.000 1.036 589 V CA -0.700 61.583 62.300 -0.028 0.000 0.876 589 V CB 1.196 32.994 31.823 -0.043 0.000 1.012 589 V HN 0.916 nan 8.190 nan 0.000 0.432 590 W N 3.495 124.821 121.300 0.044 0.000 2.210 590 W HA 0.522 5.183 4.660 0.002 0.000 0.330 590 W C 1.396 177.934 176.519 0.030 0.000 1.334 590 W CA 1.794 59.162 57.345 0.038 0.000 1.227 590 W CB 0.769 30.267 29.460 0.063 0.000 1.178 590 W HN 0.995 nan 8.180 nan 0.000 0.560 591 G N 1.825 110.778 108.800 0.255 0.000 2.254 591 G HA2 -0.264 3.697 3.960 0.002 0.000 0.225 591 G HA3 -0.264 3.697 3.960 0.002 0.000 0.225 591 G C -0.052 174.884 174.900 0.061 0.000 1.003 591 G CA -0.334 44.856 45.100 0.151 0.000 0.622 591 G HN 0.368 nan 8.290 nan 0.000 0.507 592 I N 2.332 122.911 120.570 0.015 0.000 2.395 592 I HA 0.456 4.627 4.170 0.002 0.000 0.289 592 I C 1.820 177.903 176.117 -0.058 0.000 1.023 592 I CA 0.530 61.804 61.300 -0.044 0.000 1.350 592 I CB 0.645 38.584 38.000 -0.101 0.000 1.409 592 I HN 0.102 nan 8.210 nan 0.000 0.507 593 G N 6.085 114.852 108.800 -0.054 0.000 2.408 593 G HA2 -0.032 3.929 3.960 0.002 0.000 0.215 593 G HA3 -0.032 3.929 3.960 0.002 0.000 0.215 593 G C 0.545 175.404 174.900 -0.068 0.000 1.156 593 G CA 0.107 45.176 45.100 -0.052 0.000 0.793 593 G HN 0.687 nan 8.290 nan 0.000 0.535 594 E N 1.053 121.202 120.200 -0.085 0.000 2.232 594 E HA 0.363 4.714 4.350 0.002 0.000 0.264 594 E C -1.206 175.314 176.600 -0.133 0.000 0.973 594 E CA -0.835 55.508 56.400 -0.094 0.000 0.849 594 E CB 1.189 30.839 29.700 -0.083 0.000 1.198 594 E HN -0.062 nan 8.360 nan 0.000 0.407 595 D N 0.386 120.709 120.400 -0.129 0.000 2.384 595 D HA 0.304 4.946 4.640 0.002 0.000 0.244 595 D C -0.222 175.938 176.300 -0.234 0.000 1.251 595 D CA -0.112 53.790 54.000 -0.163 0.000 0.961 595 D CB 0.404 41.140 40.800 -0.106 0.000 1.116 595 D HN 0.383 nan 8.370 nan 0.000 0.484 596 I N -2.568 117.806 120.570 -0.327 0.000 2.466 596 I HA 0.376 4.548 4.170 0.002 0.000 0.289 596 I C -2.484 173.370 176.117 -0.438 0.000 1.026 596 I CA -2.110 58.908 61.300 -0.471 0.000 1.078 596 I CB 2.488 40.030 38.000 -0.763 0.000 1.249 596 I HN 0.058 nan 8.210 nan 0.000 0.429 597 P HA 0.035 nan 4.420 nan 0.000 0.228 597 P C -0.709 176.585 177.300 -0.009 0.000 1.151 597 P CA 1.146 64.160 63.100 -0.143 0.000 0.770 597 P CB -0.306 31.406 31.700 0.020 0.000 0.786 598 F N -2.686 117.338 119.950 0.123 0.000 2.664 598 F HA 0.568 5.097 4.527 0.002 0.000 0.329 598 F C 0.019 175.924 175.800 0.176 0.000 1.090 598 F CA -1.929 56.139 58.000 0.114 0.000 0.978 598 F CB 0.568 39.613 39.000 0.075 0.000 1.378 598 F HN -0.410 nan 8.300 nan 0.000 0.495 599 E N 0.746 121.127 120.200 0.302 0.000 2.338 599 E HA 0.393 4.744 4.350 0.002 0.000 0.272 599 E C 0.243 176.782 176.600 -0.102 0.000 1.029 599 E CA -0.160 56.296 56.400 0.093 0.000 0.872 599 E CB 1.269 30.994 29.700 0.042 0.000 1.015 599 E HN 0.887 nan 8.360 nan 0.000 0.417 600 G N 1.698 110.082 108.800 -0.694 0.000 2.546 600 G HA2 0.031 3.992 3.960 0.002 0.000 0.239 600 G HA3 0.031 3.992 3.960 0.002 0.000 0.239 600 G C -0.024 174.620 174.900 -0.427 0.000 1.476 600 G CA -0.248 44.167 45.100 -1.141 0.000 1.064 600 G HN 0.660 nan 8.290 nan 0.000 0.561 601 D N -1.246 118.980 120.400 -0.290 0.000 2.891 601 D HA 0.127 4.769 4.640 0.002 0.000 0.312 601 D C 0.337 176.612 176.300 -0.041 0.000 1.354 601 D CA -0.663 53.284 54.000 -0.089 0.000 0.838 601 D CB -1.272 39.526 40.800 -0.004 0.000 1.117 601 D HN 0.664 nan 8.370 nan 0.000 0.473 605 Y N -0.765 119.652 120.300 0.196 0.000 2.655 605 Y HA 0.727 5.279 4.550 0.003 0.000 0.336 605 Y C 0.120 176.167 175.900 0.245 0.000 1.154 605 Y CA -0.634 57.585 58.100 0.198 0.000 1.055 605 Y CB 2.157 40.717 38.460 0.166 0.000 1.295 605 Y HN 0.590 nan 8.280 nan 0.000 0.465 606 T N 1.177 115.958 114.554 0.377 0.000 2.971 606 T HA 0.694 5.045 4.350 0.002 0.000 0.304 606 T C -1.198 173.621 174.700 0.198 0.000 1.038 606 T CA -0.765 61.522 62.100 0.311 0.000 1.007 606 T CB 1.433 70.483 68.868 0.303 0.000 1.055 606 T HN 0.731 nan 8.240 nan 0.000 0.451 607 A N 3.693 126.613 122.820 0.166 0.000 2.253 607 A HA 0.768 5.089 4.320 0.002 0.000 0.316 607 A C -0.618 177.015 177.584 0.082 0.000 1.327 607 A CA -0.489 51.610 52.037 0.103 0.000 0.917 607 A CB -0.153 18.893 19.000 0.077 0.000 1.162 607 A HN 0.775 nan 8.150 nan 0.000 0.535 608 L N 4.048 125.303 121.223 0.054 0.000 2.333 608 L HA 0.407 4.749 4.340 0.002 0.000 0.280 608 L C -2.394 174.495 176.870 0.032 0.000 1.004 608 L CA -2.114 52.745 54.840 0.032 0.000 0.820 608 L CB 2.300 44.356 42.059 -0.005 0.000 1.247 608 L HN 0.397 nan 8.230 nan 0.000 0.416 609 P HA -0.030 nan 4.420 nan 0.000 0.256 609 P C -0.705 176.614 177.300 0.032 0.000 1.189 609 P CA -0.030 63.100 63.100 0.050 0.000 0.808 609 P CB 0.223 31.951 31.700 0.047 0.000 0.793 610 L N 4.368 125.615 121.223 0.041 0.000 2.283 610 L HA 0.226 4.567 4.340 0.002 0.000 0.287 610 L C 1.341 178.231 176.870 0.034 0.000 1.073 610 L CA 0.196 55.052 54.840 0.027 0.000 0.822 610 L CB 0.446 42.522 42.059 0.028 0.000 1.186 610 L HN 0.163 nan 8.230 nan 0.000 0.436 611 K N 3.095 123.508 120.400 0.021 0.000 2.167 611 K HA 0.110 4.431 4.320 0.002 0.000 0.203 611 K C -0.042 176.571 176.600 0.021 0.000 1.052 611 K CA 0.788 57.089 56.287 0.024 0.000 0.956 611 K CB 0.309 32.816 32.500 0.013 0.000 0.735 611 K HN 0.753 nan 8.250 nan 0.000 0.451 612 E N 0.146 120.355 120.200 0.015 0.000 2.537 612 E HA 0.149 4.500 4.350 0.002 0.000 0.301 612 E C -1.699 174.906 176.600 0.008 0.000 0.990 612 E CA -0.543 55.864 56.400 0.012 0.000 0.828 612 E CB 0.978 30.684 29.700 0.010 0.000 1.243 612 E HN 0.111 nan 8.360 nan 0.000 0.414 613 I N 2.147 122.722 120.570 0.010 0.000 2.392 613 I HA 0.440 4.611 4.170 0.002 0.000 0.295 613 I C -0.014 176.107 176.117 0.006 0.000 0.985 613 I CA -0.597 60.707 61.300 0.007 0.000 1.221 613 I CB 0.999 39.005 38.000 0.010 0.000 1.366 613 I HN 0.128 nan 8.210 nan 0.000 0.467 614 K N 4.519 124.922 120.400 0.004 0.000 2.118 614 K HA 0.442 4.763 4.320 0.002 0.000 0.254 614 K C 0.651 177.253 176.600 0.004 0.000 0.961 614 K CA -0.944 55.346 56.287 0.004 0.000 0.876 614 K CB 1.917 34.419 32.500 0.003 0.000 1.077 614 K HN 0.552 nan 8.250 nan 0.000 0.440 615 R N 1.546 122.048 120.500 0.003 0.000 2.190 615 R HA -0.287 4.054 4.340 0.002 0.000 0.255 615 R C 1.479 177.781 176.300 0.003 0.000 1.143 615 R CA 2.783 58.884 56.100 0.002 0.000 0.965 615 R CB -0.236 30.065 30.300 0.001 0.000 0.889 615 R HN 0.738 nan 8.270 nan 0.000 0.448 616 N N -1.038 117.664 118.700 0.004 0.000 2.521 616 N HA 0.017 4.759 4.740 0.002 0.000 0.188 616 N C 1.055 176.568 175.510 0.005 0.000 1.146 616 N CA 1.259 54.312 53.050 0.004 0.000 0.893 616 N CB 0.357 38.847 38.487 0.004 0.000 0.975 616 N HN 0.478 nan 8.380 nan 0.000 0.451 617 G N -0.815 107.989 108.800 0.006 0.000 2.213 617 G HA2 -0.284 3.677 3.960 0.002 0.000 0.236 617 G HA3 -0.284 3.677 3.960 0.002 0.000 0.236 617 G C -0.242 174.660 174.900 0.003 0.000 0.991 617 G CA -0.097 45.007 45.100 0.007 0.000 0.629 617 G HN 0.488 nan 8.290 nan 0.000 0.517 618 N N 0.988 119.689 118.700 0.001 0.000 2.454 618 N HA 0.484 5.226 4.740 0.002 0.000 0.254 618 N C 0.473 175.980 175.510 -0.006 0.000 1.228 618 N CA 0.663 53.711 53.050 -0.003 0.000 0.900 618 N CB 0.543 39.029 38.487 -0.002 0.000 1.089 618 N HN 0.765 nan 8.380 nan 0.000 0.449 619 I N -1.455 119.106 120.570 -0.014 0.000 2.382 619 I HA 0.432 4.604 4.170 0.002 0.000 0.286 619 I C -0.684 175.420 176.117 -0.020 0.000 1.002 619 I CA -1.175 60.115 61.300 -0.017 0.000 1.135 619 I CB 1.285 39.271 38.000 -0.024 0.000 1.288 619 I HN -0.058 nan 8.210 nan 0.000 0.448 620 V N 7.031 126.938 119.914 -0.012 0.000 2.408 620 V HA 0.317 4.439 4.120 0.002 0.000 0.267 620 V C 0.442 176.528 176.094 -0.014 0.000 1.047 620 V CA -0.315 61.978 62.300 -0.011 0.000 0.937 620 V CB 1.016 32.837 31.823 -0.004 0.000 0.999 620 V HN 0.608 nan 8.190 nan 0.000 0.472 621 V N 5.364 125.264 119.914 -0.025 0.000 2.769 621 V HA 0.729 4.851 4.120 0.002 0.000 0.312 621 V C -0.115 175.954 176.094 -0.042 0.000 1.058 621 V CA -0.603 61.677 62.300 -0.032 0.000 0.952 621 V CB 1.994 33.788 31.823 -0.048 0.000 1.019 621 V HN 1.068 nan 8.190 nan 0.000 0.445 622 E N 1.642 121.810 120.200 -0.054 0.000 2.445 622 E HA 0.599 4.951 4.350 0.002 0.000 0.279 622 E C -1.718 174.788 176.600 -0.157 0.000 1.018 622 E CA -1.243 55.097 56.400 -0.100 0.000 0.816 622 E CB 2.189 31.849 29.700 -0.067 0.000 1.356 622 E HN 0.476 nan 8.360 nan 0.000 0.462 623 K N 1.142 121.340 120.400 -0.336 0.000 2.138 623 K HA 0.582 4.903 4.320 0.002 0.000 0.263 623 K C -0.290 176.138 176.600 -0.287 0.000 0.965 623 K CA -0.689 55.322 56.287 -0.459 0.000 0.868 623 K CB 1.475 33.352 32.500 -1.038 0.000 1.083 623 K HN 0.574 nan 8.250 nan 0.000 0.443 624 I N -1.420 119.133 120.570 -0.028 0.000 2.828 624 I HA 0.444 4.615 4.170 0.002 0.000 0.302 624 I C -1.073 175.214 176.117 0.284 0.000 1.101 624 I CA -1.066 60.324 61.300 0.151 0.000 1.031 624 I CB 1.551 39.598 38.000 0.079 0.000 1.231 624 I HN 0.453 nan 8.210 nan 0.000 0.427 625 F N 5.388 125.444 119.950 0.175 0.000 2.406 625 F HA 0.805 5.333 4.527 0.002 0.000 0.358 625 F C 0.016 175.880 175.800 0.106 0.000 1.161 625 F CA -0.067 58.023 58.000 0.150 0.000 1.185 625 F CB -0.144 38.928 39.000 0.120 0.000 1.421 625 F HN 0.826 nan 8.300 nan 0.000 0.576 626 A N 3.235 125.858 122.820 -0.328 0.000 2.586 626 A HA 0.688 5.009 4.320 0.002 0.000 0.290 626 A C -0.272 177.187 177.584 -0.209 0.000 1.086 626 A CA -0.404 51.489 52.037 -0.241 0.000 0.665 626 A CB 0.056 19.051 19.000 -0.009 0.000 1.279 626 A HN 0.843 nan 8.150 nan 0.000 0.423 627 G N -0.339 108.380 108.800 -0.135 0.000 2.570 627 G HA2 0.545 4.507 3.960 0.002 0.000 0.276 627 G HA3 0.545 4.507 3.960 0.002 0.000 0.276 627 G C -2.498 172.387 174.900 -0.026 0.000 1.346 627 G CA -0.944 44.108 45.100 -0.079 0.000 1.034 627 G HN 0.580 nan 8.290 nan 0.000 0.512 628 P HA 0.344 nan 4.420 nan 0.000 0.277 628 P C 0.058 177.353 177.300 -0.007 0.000 1.271 628 P CA -0.652 62.455 63.100 0.011 0.000 0.795 628 P CB 0.731 32.442 31.700 0.018 0.000 1.101 632 P HA 0.125 nan 4.420 nan 0.000 0.267 632 P C 1.487 178.790 177.300 0.004 0.000 1.289 632 P CA 0.963 64.056 63.100 -0.012 0.000 0.866 632 P CB 0.622 32.321 31.700 -0.001 0.000 1.309 633 S N 0.063 115.759 115.700 -0.007 0.000 2.528 633 S HA 0.006 4.477 4.470 0.002 0.000 0.244 633 S C 1.707 176.321 174.600 0.023 0.000 0.982 633 S CA 0.950 59.152 58.200 0.004 0.000 0.953 633 S CB -0.716 62.476 63.200 -0.013 0.000 0.754 633 S HN 0.196 nan 8.310 nan 0.000 0.529 634 A N 0.217 123.050 122.820 0.020 0.000 2.431 634 A HA 0.346 4.668 4.320 0.002 0.000 0.239 634 A C 1.986 179.606 177.584 0.061 0.000 1.230 634 A CA -0.203 51.851 52.037 0.029 0.000 0.928 634 A CB -0.053 18.945 19.000 -0.004 0.000 1.006 634 A HN 0.474 nan 8.150 nan 0.000 0.520 635 Q N -0.568 119.285 119.800 0.089 0.000 2.084 635 Q HA -0.175 4.166 4.340 0.002 0.000 0.202 635 Q C 1.951 178.066 176.000 0.192 0.000 0.978 635 Q CA 1.505 57.435 55.803 0.212 0.000 0.844 635 Q CB -0.327 28.562 28.738 0.252 0.000 0.898 635 Q HN 0.589 nan 8.270 nan 0.000 0.426 636 L N 0.838 122.113 121.223 0.087 0.000 1.971 636 L HA -0.153 4.188 4.340 0.002 0.000 0.215 636 L C 2.121 178.960 176.870 -0.050 0.000 1.072 636 L CA 2.549 57.394 54.840 0.008 0.000 0.758 636 L CB -1.250 40.834 42.059 0.041 0.000 0.889 636 L HN 0.190 nan 8.230 nan 0.000 0.433 637 G N -0.102 108.706 108.800 0.013 0.000 2.553 637 G HA2 -0.298 3.663 3.960 0.002 0.000 0.218 637 G HA3 -0.298 3.663 3.960 0.002 0.000 0.218 637 G C 1.521 176.393 174.900 -0.045 0.000 1.195 637 G CA 1.127 46.209 45.100 -0.030 0.000 0.779 637 G HN 0.376 nan 8.290 nan 0.000 0.577 638 L N 1.106 122.363 121.223 0.058 0.000 2.051 638 L HA -0.104 4.238 4.340 0.002 0.000 0.214 638 L C 3.030 180.031 176.870 0.218 0.000 1.076 638 L CA 2.137 57.068 54.840 0.151 0.000 0.758 638 L CB -1.383 40.820 42.059 0.240 0.000 0.890 638 L HN 0.394 nan 8.230 nan 0.000 0.433 639 S N -1.227 114.546 115.700 0.120 0.000 2.423 639 S HA -0.062 4.409 4.470 0.002 0.000 0.231 639 S C 2.002 176.488 174.600 -0.190 0.000 1.014 639 S CA 0.700 58.781 58.200 -0.198 0.000 0.965 639 S CB 0.115 62.965 63.200 -0.582 0.000 0.785 639 S HN 0.379 nan 8.310 nan 0.000 0.495 640 L N 0.492 121.591 121.223 -0.205 0.000 2.145 640 L HA 0.145 4.486 4.340 0.002 0.000 0.201 640 L C 2.285 179.054 176.870 -0.168 0.000 1.075 640 L CA 0.480 55.175 54.840 -0.242 0.000 0.773 640 L CB -0.554 41.244 42.059 -0.435 0.000 0.936 640 L HN 0.303 nan 8.230 nan 0.000 0.451 641 L N 0.439 121.573 121.223 -0.149 0.000 2.197 641 L HA -0.177 4.165 4.340 0.002 0.000 0.215 641 L C 1.872 178.684 176.870 -0.098 0.000 1.095 641 L CA 1.995 56.763 54.840 -0.119 0.000 0.764 641 L CB -0.205 41.753 42.059 -0.168 0.000 0.897 641 L HN 0.256 nan 8.230 nan 0.000 0.436 642 V N -6.063 113.801 119.914 -0.083 0.000 3.502 642 V HA 0.289 4.410 4.120 0.002 0.000 0.288 642 V C 1.349 177.408 176.094 -0.058 0.000 1.461 642 V CA 0.750 63.011 62.300 -0.065 0.000 1.029 642 V CB -0.358 31.399 31.823 -0.109 0.000 0.843 642 V HN 0.409 nan 8.190 nan 0.000 0.438 643 N N -0.207 118.448 118.700 -0.075 0.000 2.382 643 N HA 0.158 4.900 4.740 0.002 0.000 0.200 643 N C 0.934 176.403 175.510 -0.068 0.000 1.122 643 N CA 0.750 53.752 53.050 -0.079 0.000 0.870 643 N CB 0.799 39.215 38.487 -0.118 0.000 1.176 643 N HN 0.428 nan 8.380 nan 0.000 0.474 644 D N -0.071 120.284 120.400 -0.075 0.000 2.871 644 D HA 0.181 4.823 4.640 0.002 0.000 0.291 644 D C 0.412 176.685 176.300 -0.044 0.000 1.150 644 D CA 0.024 53.985 54.000 -0.065 0.000 0.999 644 D CB 1.232 41.978 40.800 -0.091 0.000 1.452 644 D HN -0.008 nan 8.370 nan 0.000 0.465 645 I N 1.538 122.077 120.570 -0.053 0.000 2.948 645 I HA -0.054 4.117 4.170 0.002 0.000 0.290 645 I C 1.147 177.265 176.117 0.002 0.000 1.226 645 I CA 1.058 62.345 61.300 -0.021 0.000 1.413 645 I CB 0.669 38.655 38.000 -0.024 0.000 1.352 645 I HN 0.050 nan 8.210 nan 0.000 0.597 646 E N 0.719 120.930 120.200 0.018 0.000 2.662 646 E HA 0.096 4.447 4.350 0.002 0.000 0.205 646 E C -0.932 175.689 176.600 0.034 0.000 1.003 646 E CA -0.128 56.288 56.400 0.027 0.000 1.685 646 E CB 0.834 30.544 29.700 0.017 0.000 2.386 646 E HN 0.592 nan 8.360 nan 0.000 1.092 647 D N 0.469 120.887 120.400 0.031 0.000 2.646 647 D HA 0.445 5.087 4.640 0.002 0.000 0.245 647 D C 0.327 176.649 176.300 0.036 0.000 1.099 647 D CA 0.379 54.399 54.000 0.032 0.000 0.849 647 D CB 1.898 42.713 40.800 0.024 0.000 1.448 647 D HN 0.301 nan 8.370 nan 0.000 0.489 648 G N 0.360 109.183 108.800 0.039 0.000 2.877 648 G HA2 -0.194 3.768 3.960 0.002 0.000 0.279 648 G HA3 -0.194 3.768 3.960 0.002 0.000 0.279 648 G C -0.485 174.446 174.900 0.051 0.000 1.431 648 G CA -0.681 44.443 45.100 0.040 0.000 0.883 648 G HN 0.455 nan 8.290 nan 0.000 0.547 649 V N 2.533 122.478 119.914 0.051 0.000 2.333 649 V HA 0.403 4.524 4.120 0.002 0.000 0.274 649 V C -1.580 174.559 176.094 0.076 0.000 1.028 649 V CA -1.030 61.311 62.300 0.067 0.000 0.851 649 V CB 1.364 33.220 31.823 0.055 0.000 1.000 649 V HN 0.642 nan 8.190 nan 0.000 0.456 650 P HA 0.059 nan 4.420 nan 0.000 0.259 650 P C -0.007 177.337 177.300 0.075 0.000 1.163 650 P CA 0.301 63.481 63.100 0.132 0.000 0.760 650 P CB 0.482 32.361 31.700 0.298 0.000 0.762 654 F N 2.309 122.260 119.950 0.003 0.000 2.413 654 F HA 0.603 5.132 4.527 0.002 0.000 0.359 654 F C 0.897 176.695 175.800 -0.003 0.000 1.122 654 F CA 0.135 58.136 58.000 0.000 0.000 1.160 654 F CB 1.512 40.513 39.000 0.001 0.000 1.146 654 F HN 0.414 nan 8.300 nan 0.000 0.514 655 T N 2.329 116.969 114.554 0.143 0.000 2.855 655 T HA 0.814 5.165 4.350 0.002 0.000 0.281 655 T C -0.243 174.506 174.700 0.082 0.000 1.007 655 T CA -0.175 61.977 62.100 0.086 0.000 1.009 655 T CB 1.144 70.029 68.868 0.029 0.000 0.983 655 T HN 1.030 nan 8.240 nan 0.000 0.455 656 G N 2.553 111.390 108.800 0.060 0.000 2.321 656 G HA2 0.231 4.193 3.960 0.002 0.000 0.339 656 G HA3 0.231 4.193 3.960 0.002 0.000 0.339 656 G C -1.402 173.527 174.900 0.048 0.000 1.518 656 G CA -0.827 44.301 45.100 0.047 0.000 0.994 656 G HN 0.840 nan 8.290 nan 0.000 0.668 657 E N 0.050 120.274 120.200 0.040 0.000 2.266 657 E HA 0.546 4.897 4.350 0.002 0.000 0.277 657 E C -0.088 176.544 176.600 0.052 0.000 1.018 657 E CA -0.932 55.499 56.400 0.052 0.000 0.840 657 E CB 0.754 30.476 29.700 0.037 0.000 1.082 657 E HN 0.300 nan 8.360 nan 0.000 0.395 658 I N 3.582 124.205 120.570 0.088 0.000 2.315 658 I HA 0.232 4.403 4.170 0.002 0.000 0.291 658 I C 0.694 176.851 176.117 0.066 0.000 1.006 658 I CA -0.355 60.978 61.300 0.054 0.000 1.265 658 I CB 0.320 38.334 38.000 0.024 0.000 1.387 658 I HN 0.627 nan 8.210 nan 0.000 0.475 659 A N 5.345 128.181 122.820 0.026 0.000 2.409 659 A HA 0.077 4.398 4.320 0.002 0.000 0.246 659 A C 1.198 178.805 177.584 0.038 0.000 1.099 659 A CA -0.133 51.920 52.037 0.028 0.000 0.789 659 A CB 0.169 19.175 19.000 0.010 0.000 1.053 659 A HN 0.744 nan 8.150 nan 0.000 0.503 660 D N 0.427 120.850 120.400 0.038 0.000 2.149 660 D HA -0.198 4.444 4.640 0.002 0.000 0.194 660 D C 1.329 177.645 176.300 0.027 0.000 1.001 660 D CA 2.050 56.075 54.000 0.041 0.000 0.849 660 D CB -0.266 40.551 40.800 0.030 0.000 0.939 660 D HN 0.774 nan 8.370 nan 0.000 0.449 661 D N 0.261 120.666 120.400 0.008 0.000 2.378 661 D HA -0.150 4.492 4.640 0.002 0.000 0.222 661 D C 0.277 176.561 176.300 -0.027 0.000 0.980 661 D CA 0.461 54.457 54.000 -0.006 0.000 0.907 661 D CB -0.415 40.378 40.800 -0.011 0.000 0.899 661 D HN 0.304 nan 8.370 nan 0.000 0.527 662 E N -1.193 118.985 120.200 -0.037 0.000 3.181 662 E HA -0.254 4.097 4.350 0.002 0.000 0.293 662 E C 0.304 176.815 176.600 -0.148 0.000 0.936 662 E CA 1.014 57.350 56.400 -0.107 0.000 0.975 662 E CB -1.211 28.430 29.700 -0.099 0.000 1.496 662 E HN 0.576 nan 8.360 nan 0.000 0.429 663 E N -1.309 118.833 120.200 -0.097 0.000 3.293 663 E HA 0.052 4.404 4.350 0.002 0.000 0.218 663 E C -0.170 176.395 176.600 -0.059 0.000 1.112 663 E CA 0.292 56.640 56.400 -0.087 0.000 1.642 663 E CB 0.476 30.137 29.700 -0.065 0.000 1.630 663 E HN 0.018 nan 8.360 nan 0.000 0.820 664 T N 2.547 117.078 114.554 -0.039 0.000 2.934 664 T HA 0.164 4.516 4.350 0.002 0.000 0.306 664 T C 0.203 174.892 174.700 -0.017 0.000 1.042 664 T CA 0.538 62.625 62.100 -0.022 0.000 1.145 664 T CB 0.339 69.199 68.868 -0.013 0.000 0.982 664 T HN 0.049 nan 8.240 nan 0.000 0.544 665 I N 3.768 124.334 120.570 -0.007 0.000 2.339 665 I HA 0.367 4.538 4.170 0.002 0.000 0.290 665 I C 0.105 176.229 176.117 0.010 0.000 0.994 665 I CA -0.619 60.683 61.300 0.003 0.000 1.191 665 I CB 1.064 39.071 38.000 0.012 0.000 1.343 665 I HN 0.468 nan 8.210 nan 0.000 0.458 666 I N 8.421 129.000 120.570 0.014 0.000 2.325 666 I HA 0.274 4.445 4.170 0.002 0.000 0.291 666 I C -2.020 174.106 176.117 0.015 0.000 1.019 666 I CA -1.795 59.513 61.300 0.014 0.000 1.302 666 I CB 0.793 38.802 38.000 0.016 0.000 1.401 666 I HN 0.228 nan 8.210 nan 0.000 0.485 667 P HA 0.039 nan 4.420 nan 0.000 0.270 667 P C -0.750 176.555 177.300 0.007 0.000 1.221 667 P CA 0.077 63.183 63.100 0.010 0.000 0.788 667 P CB 0.415 32.120 31.700 0.007 0.000 0.904 668 I N -2.064 118.508 120.570 0.004 0.000 3.170 668 I HA 0.548 4.719 4.170 0.002 0.000 0.312 668 I C -0.813 175.299 176.117 -0.009 0.000 1.085 668 I CA -1.079 60.219 61.300 -0.004 0.000 0.999 668 I CB 0.645 38.642 38.000 -0.006 0.000 1.233 668 I HN 0.174 nan 8.210 nan 0.000 0.467 669 C N 1.760 121.051 119.300 -0.015 0.000 2.405 669 C HA 0.695 5.157 4.460 0.002 0.000 0.365 669 C C 1.106 176.082 174.990 -0.023 0.000 1.233 669 C CA 0.671 59.679 59.018 -0.016 0.000 2.230 669 C CB -0.090 27.639 27.740 -0.018 0.000 2.443 669 C HN 1.308 nan 8.230 nan 0.000 0.556 670 G N 2.742 111.532 108.800 -0.016 0.000 2.295 670 G HA2 -0.187 3.775 3.960 0.002 0.000 0.287 670 G HA3 -0.187 3.775 3.960 0.002 0.000 0.287 670 G C 0.398 175.282 174.900 -0.027 0.000 1.055 670 G CA 0.515 45.605 45.100 -0.017 0.000 0.922 670 G HN 1.209 nan 8.290 nan 0.000 0.503 671 V N -2.395 117.504 119.914 -0.026 0.000 2.392 671 V HA -0.160 3.962 4.120 0.002 0.000 0.249 671 V C 2.313 178.372 176.094 -0.058 0.000 1.059 671 V CA 2.273 64.551 62.300 -0.038 0.000 1.051 671 V CB -0.389 31.419 31.823 -0.026 0.000 0.658 671 V HN 0.331 nan 8.190 nan 0.000 0.455 672 D N 0.356 120.729 120.400 -0.044 0.000 2.219 672 D HA -0.040 4.601 4.640 0.002 0.000 0.205 672 D C 2.080 178.321 176.300 -0.099 0.000 0.970 672 D CA 1.144 55.106 54.000 -0.063 0.000 0.851 672 D CB -0.058 40.726 40.800 -0.027 0.000 0.943 672 D HN 0.427 nan 8.370 nan 0.000 0.488 673 I N 0.393 120.931 120.570 -0.054 0.000 2.480 673 I HA -0.033 4.138 4.170 0.002 0.000 0.251 673 I C 2.310 178.383 176.117 -0.073 0.000 1.124 673 I CA 0.488 61.772 61.300 -0.026 0.000 1.444 673 I CB -0.945 37.089 38.000 0.056 0.000 1.098 673 I HN -0.119 nan 8.210 nan 0.000 0.428 674 A N 1.115 123.884 122.820 -0.085 0.000 2.014 674 A HA 0.053 4.375 4.320 0.002 0.000 0.218 674 A C 2.554 180.034 177.584 -0.173 0.000 1.163 674 A CA 1.459 53.437 52.037 -0.099 0.000 0.652 674 A CB -0.467 18.486 19.000 -0.078 0.000 0.808 674 A HN 0.380 nan 8.150 nan 0.000 0.449 675 A N 0.570 123.245 122.820 -0.242 0.000 1.828 675 A HA -0.096 4.226 4.320 0.002 0.000 0.215 675 A C 2.020 179.201 177.584 -0.673 0.000 1.203 675 A CA 1.491 53.237 52.037 -0.484 0.000 0.614 675 A CB -0.869 17.910 19.000 -0.370 0.000 0.844 675 A HN 0.442 nan 8.150 nan 0.000 0.445 676 I N -0.045 120.254 120.570 -0.452 0.000 2.103 676 I HA -0.443 3.728 4.170 0.002 0.000 0.241 676 I C 2.982 178.956 176.117 -0.237 0.000 1.036 676 I CA 1.693 62.772 61.300 -0.368 0.000 1.300 676 I CB -0.592 37.094 38.000 -0.522 0.000 1.010 676 I HN 0.438 nan 8.210 nan 0.000 0.406 677 A N 0.628 123.354 122.820 -0.157 0.000 1.870 677 A HA -0.337 3.985 4.320 0.002 0.000 0.219 677 A C 2.542 180.090 177.584 -0.060 0.000 1.224 677 A CA 2.928 54.940 52.037 -0.042 0.000 0.650 677 A CB -1.347 17.656 19.000 0.005 0.000 0.836 677 A HN 0.527 nan 8.150 nan 0.000 0.454 678 A N -0.903 121.841 122.820 -0.128 0.000 1.917 678 A HA -0.257 4.064 4.320 0.002 0.000 0.219 678 A C 1.892 179.509 177.584 0.054 0.000 1.182 678 A CA 1.942 53.942 52.037 -0.063 0.000 0.633 678 A CB -1.175 17.769 19.000 -0.094 0.000 0.819 678 A HN 0.834 nan 8.150 nan 0.000 0.448 679 H N -1.370 117.674 119.070 -0.044 0.000 2.535 679 H HA 0.098 4.656 4.556 0.002 0.000 0.273 679 H C 1.304 176.613 175.328 -0.031 0.000 0.983 679 H CA 0.520 56.542 56.048 -0.043 0.000 1.238 679 H CB 0.158 29.888 29.762 -0.054 0.000 1.412 679 H HN 0.576 nan 8.280 nan 0.000 0.562 680 E N 0.789 121.034 120.200 0.074 0.000 2.512 680 E HA -0.036 4.316 4.350 0.002 0.000 0.195 680 E C 0.645 177.272 176.600 0.044 0.000 1.083 680 E CA 0.193 56.622 56.400 0.049 0.000 0.873 680 E CB 0.351 30.075 29.700 0.039 0.000 0.897 680 E HN 0.529 nan 8.360 nan 0.000 0.514 681 Q N -1.103 118.725 119.800 0.048 0.000 2.084 681 Q HA 0.153 4.494 4.340 0.002 0.000 0.230 681 Q C 0.454 176.470 176.000 0.028 0.000 0.806 681 Q CA 0.139 55.963 55.803 0.034 0.000 1.083 681 Q CB 1.635 30.392 28.738 0.030 0.000 1.208 681 Q HN 0.330 nan 8.270 nan 0.000 0.462 682 G N 1.416 110.235 108.800 0.032 0.000 2.203 682 G HA2 -0.282 3.679 3.960 0.002 0.000 0.263 682 G HA3 -0.282 3.679 3.960 0.002 0.000 0.263 682 G C 0.042 174.946 174.900 0.007 0.000 1.012 682 G CA 0.424 45.530 45.100 0.011 0.000 0.749 682 G HN 0.293 nan 8.290 nan 0.000 0.512 683 L N 0.881 122.126 121.223 0.035 0.000 2.331 683 L HA 0.538 4.880 4.340 0.002 0.000 0.275 683 L C -1.827 175.078 176.870 0.058 0.000 1.022 683 L CA -2.277 52.574 54.840 0.018 0.000 0.812 683 L CB 1.960 44.018 42.059 -0.001 0.000 1.257 683 L HN -0.057 nan 8.230 nan 0.000 0.435 684 P HA 0.182 nan 4.420 nan 0.000 0.288 684 P C -0.912 176.367 177.300 -0.034 0.000 1.267 684 P CA -0.686 62.416 63.100 0.003 0.000 0.815 684 P CB 1.748 33.411 31.700 -0.062 0.000 0.989 685 L N 4.566 125.808 121.223 0.033 0.000 2.313 685 L HA 0.262 4.603 4.340 0.002 0.000 0.282 685 L C -0.508 176.319 176.870 -0.073 0.000 1.092 685 L CA -0.029 54.783 54.840 -0.047 0.000 0.831 685 L CB -0.480 41.556 42.059 -0.038 0.000 1.159 685 L HN 0.172 nan 8.230 nan 0.000 0.442 686 I N 5.831 126.312 120.570 -0.148 0.000 2.355 686 I HA 0.749 4.920 4.170 0.002 0.000 0.288 686 I C 0.620 176.748 176.117 0.019 0.000 0.999 686 I CA -0.360 60.876 61.300 -0.107 0.000 1.163 686 I CB 0.189 38.009 38.000 -0.301 0.000 1.316 686 I HN 0.707 nan 8.210 nan 0.000 0.454 687 G N 5.141 113.967 108.800 0.043 0.000 2.650 687 G HA2 0.230 4.191 3.960 0.002 0.000 0.310 687 G HA3 0.230 4.191 3.960 0.002 0.000 0.310 687 G C -1.049 173.880 174.900 0.049 0.000 1.270 687 G CA -0.596 44.542 45.100 0.064 0.000 0.810 687 G HN 0.528 nan 8.290 nan 0.000 0.493 688 N N 0.634 119.357 118.700 0.038 0.000 2.818 688 N HA 0.275 5.016 4.740 0.002 0.000 0.301 688 N C -0.432 175.089 175.510 0.019 0.000 1.821 688 N CA -0.143 52.923 53.050 0.028 0.000 0.930 688 N CB 0.036 38.539 38.487 0.026 0.000 1.263 688 N HN 0.688 nan 8.380 nan 0.000 0.487 689 Q N -0.803 119.006 119.800 0.016 0.000 2.702 689 Q HA 0.433 4.775 4.340 0.002 0.000 0.289 689 Q C -3.315 172.690 176.000 0.009 0.000 0.923 689 Q CA -1.663 54.147 55.803 0.010 0.000 0.787 689 Q CB 0.959 29.701 28.738 0.008 0.000 1.476 689 Q HN -0.013 nan 8.270 nan 0.000 0.402 690 P HA 0.197 nan 4.420 nan 0.000 0.269 690 P C 0.574 177.877 177.300 0.004 0.000 1.215 690 P CA 1.713 64.817 63.100 0.007 0.000 0.780 690 P CB 0.492 32.196 31.700 0.006 0.000 0.898 691 G N -0.143 108.661 108.800 0.006 0.000 2.232 691 G HA2 -0.200 3.761 3.960 0.002 0.000 0.226 691 G HA3 -0.200 3.761 3.960 0.002 0.000 0.226 691 G C 0.157 175.061 174.900 0.006 0.000 0.996 691 G CA -0.121 44.980 45.100 0.002 0.000 0.626 691 G HN 0.580 nan 8.290 nan 0.000 0.509 692 V N 1.292 121.212 119.914 0.009 0.000 3.083 692 V HA 0.416 4.538 4.120 0.002 0.000 0.306 692 V C 1.317 177.429 176.094 0.030 0.000 1.077 692 V CA 0.424 62.732 62.300 0.013 0.000 1.073 692 V CB 1.488 33.316 31.823 0.007 0.000 1.081 692 V HN 0.265 nan 8.190 nan 0.000 0.474 693 D N 1.142 121.565 120.400 0.038 0.000 2.149 693 D HA 0.062 4.703 4.640 0.002 0.000 0.206 693 D C 0.357 176.657 176.300 -0.000 0.000 0.967 693 D CA 1.016 55.032 54.000 0.026 0.000 0.848 693 D CB 0.404 41.221 40.800 0.029 0.000 0.998 693 D HN 0.615 nan 8.370 nan 0.000 0.474 694 E N 0.628 120.824 120.200 -0.007 0.000 2.224 694 E HA 0.252 4.603 4.350 0.002 0.000 0.265 694 E C -0.746 175.862 176.600 0.014 0.000 0.878 694 E CA -0.444 55.956 56.400 -0.001 0.000 0.759 694 E CB 2.266 31.960 29.700 -0.010 0.000 1.164 694 E HN -0.016 nan 8.360 nan 0.000 0.414 695 E N 1.838 122.051 120.200 0.022 0.000 2.216 695 E HA 0.352 4.704 4.350 0.002 0.000 0.279 695 E C -0.680 175.946 176.600 0.043 0.000 0.997 695 E CA -0.747 55.671 56.400 0.030 0.000 0.817 695 E CB 1.942 31.655 29.700 0.023 0.000 1.096 695 E HN 0.250 nan 8.360 nan 0.000 0.393 696 V N 0.882 120.827 119.914 0.053 0.000 2.482 696 V HA 0.352 4.473 4.120 0.002 0.000 0.295 696 V C 0.911 177.031 176.094 0.043 0.000 1.026 696 V CA -0.976 61.361 62.300 0.061 0.000 0.856 696 V CB 1.752 33.633 31.823 0.096 0.000 1.001 696 V HN 0.605 nan 8.190 nan 0.000 0.424 697 R N 2.935 123.452 120.500 0.029 0.000 2.120 697 R HA 0.013 4.354 4.340 0.002 0.000 0.234 697 R C 0.433 176.738 176.300 0.007 0.000 1.123 697 R CA 1.824 57.933 56.100 0.015 0.000 0.975 697 R CB -0.155 30.150 30.300 0.007 0.000 0.866 697 R HN 1.059 nan 8.270 nan 0.000 0.446 698 N N -3.986 114.717 118.700 0.005 0.000 3.106 698 N HA -0.024 4.718 4.740 0.002 0.000 0.253 698 N C 0.286 175.785 175.510 -0.018 0.000 1.506 698 N CA -0.122 52.920 53.050 -0.013 0.000 0.876 698 N CB 0.270 38.744 38.487 -0.022 0.000 1.452 698 N HN -0.195 nan 8.380 nan 0.000 0.542 699 T N -3.433 111.092 114.554 -0.049 0.000 2.985 699 T HA 0.011 4.363 4.350 0.002 0.000 0.266 699 T C 1.313 175.984 174.700 -0.048 0.000 1.076 699 T CA 1.312 63.369 62.100 -0.072 0.000 1.135 699 T CB -0.649 68.142 68.868 -0.127 0.000 0.890 699 T HN 0.375 nan 8.240 nan 0.000 0.480 700 S N 2.207 117.886 115.700 -0.035 0.000 2.353 700 S HA 0.004 4.476 4.470 0.002 0.000 0.222 700 S C 1.941 176.558 174.600 0.028 0.000 1.035 700 S CA 1.375 59.566 58.200 -0.015 0.000 1.025 700 S CB -0.631 62.551 63.200 -0.030 0.000 0.902 700 S HN 0.432 nan 8.310 nan 0.000 0.440 701 L N 1.242 122.484 121.223 0.032 0.000 2.046 701 L HA -0.118 4.223 4.340 0.002 0.000 0.208 701 L C 2.824 179.767 176.870 0.121 0.000 1.077 701 L CA 1.205 56.097 54.840 0.087 0.000 0.747 701 L CB -0.750 41.346 42.059 0.062 0.000 0.896 701 L HN 0.325 nan 8.230 nan 0.000 0.432 702 A N 0.067 122.935 122.820 0.081 0.000 1.908 702 A HA -0.186 4.136 4.320 0.002 0.000 0.218 702 A C 2.538 180.165 177.584 0.072 0.000 1.181 702 A CA 1.833 53.934 52.037 0.107 0.000 0.627 702 A CB -0.740 18.288 19.000 0.045 0.000 0.818 702 A HN 0.406 nan 8.150 nan 0.000 0.445 703 A N -0.756 122.076 122.820 0.019 0.000 1.835 703 A HA -0.196 4.125 4.320 0.002 0.000 0.215 703 A C 1.994 179.619 177.584 0.068 0.000 1.199 703 A CA 2.174 54.217 52.037 0.010 0.000 0.615 703 A CB -1.182 17.813 19.000 -0.009 0.000 0.838 703 A HN 0.747 nan 8.150 nan 0.000 0.444 704 H N -0.282 118.789 119.070 0.002 0.000 2.325 704 H HA -0.177 4.380 4.556 0.002 0.000 0.293 704 H C 1.790 177.135 175.328 0.029 0.000 1.106 704 H CA 2.176 58.231 56.048 0.012 0.000 1.247 704 H CB -0.322 29.444 29.762 0.007 0.000 1.359 704 H HN 0.348 nan 8.280 nan 0.000 0.488 705 L N -0.432 120.798 121.223 0.011 0.000 2.083 705 L HA -0.152 4.190 4.340 0.002 0.000 0.209 705 L C 2.294 179.168 176.870 0.007 0.000 1.083 705 L CA 1.431 56.262 54.840 -0.015 0.000 0.752 705 L CB -0.264 41.846 42.059 0.085 0.000 0.899 705 L HN 0.386 nan 8.230 nan 0.000 0.433 706 I N -0.635 119.974 120.570 0.064 0.000 2.208 706 I HA -0.333 3.838 4.170 0.002 0.000 0.245 706 I C 2.630 178.751 176.117 0.007 0.000 1.097 706 I CA 1.098 62.441 61.300 0.072 0.000 1.363 706 I CB -0.328 37.715 38.000 0.073 0.000 1.051 706 I HN 0.359 nan 8.210 nan 0.000 0.413 707 Q N 0.157 119.938 119.800 -0.031 0.000 2.084 707 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 707 Q C 2.316 178.270 176.000 -0.078 0.000 0.978 707 Q CA 2.304 58.076 55.803 -0.051 0.000 0.844 707 Q CB -0.648 28.058 28.738 -0.053 0.000 0.898 707 Q HN 0.656 nan 8.270 nan 0.000 0.426 708 T N -4.033 110.441 114.554 -0.134 0.000 3.057 708 T HA 0.306 4.657 4.350 0.002 0.000 0.254 708 T C 1.558 176.216 174.700 -0.070 0.000 1.094 708 T CA 0.881 62.907 62.100 -0.124 0.000 1.088 708 T CB 0.489 69.239 68.868 -0.198 0.000 0.934 708 T HN 0.425 nan 8.240 nan 0.000 0.497 709 G N 1.687 110.457 108.800 -0.049 0.000 2.609 709 G HA2 -0.303 3.658 3.960 0.002 0.000 0.235 709 G HA3 -0.303 3.658 3.960 0.002 0.000 0.235 709 G C 0.467 175.348 174.900 -0.031 0.000 1.177 709 G CA 1.009 46.093 45.100 -0.026 0.000 0.707 709 G HN 1.357 nan 8.290 nan 0.000 0.513 710 T N -1.744 112.785 114.554 -0.042 0.000 2.901 710 T HA 0.696 5.047 4.350 0.002 0.000 0.293 710 T C -0.346 174.331 174.700 -0.039 0.000 1.084 710 T CA -0.250 61.828 62.100 -0.037 0.000 1.008 710 T CB 2.521 71.370 68.868 -0.031 0.000 1.170 710 T HN 1.175 nan 8.240 nan 0.000 0.509 711 L N 2.423 123.630 121.223 -0.026 0.000 2.410 711 L HA 0.450 4.791 4.340 0.002 0.000 0.273 711 L C -2.271 174.594 176.870 -0.008 0.000 1.152 711 L CA -1.241 53.592 54.840 -0.012 0.000 0.855 711 L CB -0.352 41.706 42.059 -0.002 0.000 1.129 711 L HN 0.530 nan 8.230 nan 0.000 0.463 712 P HA 0.091 nan 4.420 nan 0.000 0.266 712 P C -1.334 175.972 177.300 0.011 0.000 1.193 712 P CA -0.082 63.025 63.100 0.012 0.000 0.770 712 P CB 0.470 32.195 31.700 0.041 0.000 0.836 713 V N 0.060 119.978 119.914 0.007 0.000 2.667 713 V HA 0.531 4.652 4.120 0.002 0.000 0.308 713 V C -0.521 175.577 176.094 0.006 0.000 1.048 713 V CA -0.820 61.482 62.300 0.004 0.000 0.928 713 V CB 1.800 33.622 31.823 -0.002 0.000 1.004 713 V HN 0.381 nan 8.190 nan 0.000 0.444 714 Q N 1.930 121.733 119.800 0.005 0.000 2.312 714 Q HA 0.716 5.057 4.340 0.002 0.000 0.263 714 Q C -1.138 174.864 176.000 0.002 0.000 0.995 714 Q CA -0.765 55.041 55.803 0.005 0.000 0.853 714 Q CB 2.773 31.514 28.738 0.006 0.000 1.300 714 Q HN 0.689 nan 8.270 nan 0.000 0.448 715 R N 0.872 121.374 120.500 0.002 0.000 2.476 715 R HA 0.652 4.994 4.340 0.002 0.000 0.305 715 R C -1.267 175.034 176.300 0.001 0.000 0.965 715 R CA -0.065 56.035 56.100 0.001 0.000 0.867 715 R CB 1.856 32.156 30.300 -0.000 0.000 1.176 715 R HN 0.741 nan 8.270 nan 0.000 0.447 716 A N 0.000 122.820 122.820 0.000 0.000 2.254 716 A HA 0.000 4.321 4.320 0.002 0.000 0.244 716 A CA 0.000 52.037 52.037 0.000 0.000 0.836 716 A CB 0.000 19.000 19.000 0.000 0.000 0.831 716 A HN 0.000 nan 8.150 nan 0.000 0.486