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_I 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 3.960 3.960 -0.000 0.000 0.244 514 G C 0.000 174.941 174.900 0.068 0.000 0.946 514 G CA 0.000 45.127 45.100 0.045 0.000 0.502 515 K N 0.716 121.162 120.400 0.077 0.000 2.221 515 K HA 0.527 4.847 4.320 -0.000 0.000 0.258 515 K C -0.523 176.165 176.600 0.147 0.000 0.944 515 K CA -0.915 55.436 56.287 0.108 0.000 0.823 515 K CB 1.633 34.180 32.500 0.079 0.000 1.113 515 K HN 0.446 nan 8.250 nan 0.000 0.431 516 F N 2.697 122.684 119.950 0.061 0.000 2.623 516 F HA -0.077 4.449 4.527 -0.000 0.000 0.386 516 F C 0.006 175.852 175.800 0.077 0.000 1.068 516 F CA 1.062 59.114 58.000 0.085 0.000 1.265 516 F CB 0.584 39.627 39.000 0.072 0.000 1.026 516 F HN 0.331 nan 8.300 nan 0.000 0.568 517 S N 6.809 122.088 115.700 -0.701 0.000 2.774 517 S HA 0.294 4.764 4.470 -0.000 0.000 0.297 517 S C 0.752 174.840 174.600 -0.854 0.000 1.143 517 S CA -0.860 57.004 58.200 -0.560 0.000 1.090 517 S CB 1.037 64.107 63.200 -0.217 0.000 1.019 517 S HN 0.940 nan 8.310 nan 0.000 0.482 518 R N 3.340 123.393 120.500 -0.744 0.000 2.115 518 R HA -0.027 4.312 4.340 -0.000 0.000 0.230 518 R C 2.110 178.222 176.300 -0.314 0.000 1.111 518 R CA 1.668 57.489 56.100 -0.466 0.000 0.976 518 R CB -0.362 29.853 30.300 -0.141 0.000 0.870 518 R HN 0.742 nan 8.270 nan 0.000 0.445 519 A N 1.067 123.745 122.820 -0.237 0.000 1.858 519 A HA -0.187 4.132 4.320 -0.000 0.000 0.216 519 A C 2.014 179.476 177.584 -0.203 0.000 1.190 519 A CA 1.252 53.186 52.037 -0.171 0.000 0.617 519 A CB -0.725 18.209 19.000 -0.110 0.000 0.827 519 A HN 0.355 nan 8.150 nan 0.000 0.443 520 L N 0.334 121.433 121.223 -0.206 0.000 2.042 520 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 520 L C 2.424 179.059 176.870 -0.390 0.000 1.076 520 L CA 2.931 57.675 54.840 -0.160 0.000 0.749 520 L CB -0.556 41.492 42.059 -0.018 0.000 0.893 520 L HN 0.552 nan 8.230 nan 0.000 0.432 521 K N -0.356 119.594 120.400 -0.749 0.000 1.985 521 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 521 K C 1.811 177.960 176.600 -0.752 0.000 1.047 521 K CA 2.106 57.535 56.287 -1.429 0.000 0.932 521 K CB -0.541 31.191 32.500 -1.280 0.000 0.716 521 K HN 0.361 nan 8.250 nan 0.000 0.439 522 N N 0.701 119.155 118.700 -0.410 0.000 2.149 522 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 522 N C 1.847 177.255 175.510 -0.169 0.000 1.019 522 N CA 1.377 54.291 53.050 -0.226 0.000 0.857 522 N CB -0.366 38.034 38.487 -0.146 0.000 0.997 522 N HN 0.317 nan 8.380 nan 0.000 0.426 523 R N 0.708 121.108 120.500 -0.166 0.000 2.080 523 R HA 0.013 4.352 4.340 -0.000 0.000 0.236 523 R C 2.143 178.412 176.300 -0.052 0.000 1.137 523 R CA 1.029 57.075 56.100 -0.089 0.000 0.943 523 R CB -0.147 30.113 30.300 -0.067 0.000 0.846 523 R HN 0.190 nan 8.270 nan 0.000 0.431 524 L N -0.088 121.096 121.223 -0.065 0.000 2.131 524 L HA -0.058 4.282 4.340 -0.000 0.000 0.206 524 L C 2.018 178.922 176.870 0.057 0.000 1.087 524 L CA 1.135 56.012 54.840 0.061 0.000 0.767 524 L CB -0.413 41.766 42.059 0.201 0.000 0.917 524 L HN 0.275 nan 8.230 nan 0.000 0.441 525 E N 0.221 120.396 120.200 -0.041 0.000 2.347 525 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 525 E C 2.192 178.798 176.600 0.009 0.000 1.008 525 E CA 1.109 57.506 56.400 -0.004 0.000 0.852 525 E CB 0.049 29.716 29.700 -0.055 0.000 0.783 525 E HN 0.487 nan 8.360 nan 0.000 0.505 526 S N 0.894 116.586 115.700 -0.014 0.000 2.419 526 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 526 S C 2.037 176.649 174.600 0.021 0.000 1.019 526 S CA 0.945 59.142 58.200 -0.005 0.000 0.982 526 S CB -0.051 63.133 63.200 -0.025 0.000 0.789 526 S HN 0.253 nan 8.310 nan 0.000 0.490 527 A N 1.373 124.222 122.820 0.049 0.000 2.251 527 A HA 0.272 4.592 4.320 -0.000 0.000 0.209 527 A C 0.672 178.370 177.584 0.191 0.000 1.187 527 A CA -0.477 51.600 52.037 0.067 0.000 0.823 527 A CB -0.590 18.441 19.000 0.051 0.000 0.846 527 A HN 0.667 nan 8.150 nan 0.000 0.486 528 N N -0.101 118.711 118.700 0.187 0.000 2.441 528 N HA 0.385 5.125 4.740 -0.000 0.000 0.251 528 N C -0.571 175.114 175.510 0.292 0.000 1.242 528 N CA 0.805 53.993 53.050 0.230 0.000 0.898 528 N CB 0.241 38.794 38.487 0.110 0.000 1.100 528 N HN 0.610 nan 8.380 nan 0.000 0.443 529 Y N -2.671 117.650 120.300 0.035 0.000 2.764 529 Y HA 0.300 4.850 4.550 -0.000 0.000 0.331 529 Y C -1.022 174.892 175.900 0.023 0.000 1.280 529 Y CA -1.369 56.744 58.100 0.022 0.000 1.065 529 Y CB 0.669 39.138 38.460 0.016 0.000 1.319 529 Y HN 0.483 nan 8.280 nan 0.000 0.453 530 E N 0.935 121.163 120.200 0.047 0.000 2.272 530 E HA -0.270 4.080 4.350 -0.000 0.000 0.160 530 E C -0.675 175.873 176.600 -0.088 0.000 1.627 530 E CA 1.155 57.532 56.400 -0.039 0.000 0.641 530 E CB -0.496 29.160 29.700 -0.074 0.000 1.060 530 E HN 0.576 nan 8.360 nan 0.000 0.324 531 E N 1.393 121.571 120.200 -0.036 0.000 2.316 531 E HA 0.294 4.643 4.350 -0.000 0.000 0.275 531 E C -0.320 176.262 176.600 -0.029 0.000 1.029 531 E CA -0.394 55.985 56.400 -0.035 0.000 0.871 531 E CB 1.072 30.765 29.700 -0.011 0.000 1.022 531 E HN 0.193 nan 8.360 nan 0.000 0.418 532 V N 1.367 121.258 119.914 -0.038 0.000 2.841 532 V HA 0.507 4.627 4.120 -0.000 0.000 0.310 532 V C -0.926 175.148 176.094 -0.034 0.000 1.090 532 V CA -0.947 61.335 62.300 -0.031 0.000 0.930 532 V CB 1.765 33.569 31.823 -0.032 0.000 1.014 532 V HN 0.855 nan 8.190 nan 0.000 0.425 533 E N 3.638 123.823 120.200 -0.024 0.000 2.156 533 E HA 0.661 5.011 4.350 -0.000 0.000 0.279 533 E C -1.337 175.246 176.600 -0.028 0.000 0.965 533 E CA -0.715 55.671 56.400 -0.024 0.000 0.789 533 E CB 1.610 31.303 29.700 -0.012 0.000 1.098 533 E HN 0.818 nan 8.360 nan 0.000 0.397 534 L N 5.344 126.542 121.223 -0.042 0.000 2.322 534 L HA 0.551 4.891 4.340 -0.000 0.000 0.269 534 L C -2.143 174.712 176.870 -0.024 0.000 1.012 534 L CA -2.481 52.331 54.840 -0.047 0.000 0.815 534 L CB 1.506 43.498 42.059 -0.112 0.000 1.295 534 L HN 0.517 nan 8.230 nan 0.000 0.438 535 P HA 0.148 nan 4.420 nan 0.000 0.271 535 P C -2.599 174.704 177.300 0.006 0.000 1.244 535 P CA -1.227 61.877 63.100 0.007 0.000 0.793 535 P CB -0.411 31.302 31.700 0.022 0.000 0.984 536 P HA 0.128 nan 4.420 nan 0.000 0.267 536 P C -2.155 175.163 177.300 0.029 0.000 1.209 536 P CA -0.664 62.446 63.100 0.018 0.000 0.763 536 P CB -1.093 30.619 31.700 0.020 0.000 0.816 537 P HA 0.030 nan 4.420 nan 0.000 0.271 537 P C 0.740 178.078 177.300 0.063 0.000 1.218 537 P CA -0.066 63.068 63.100 0.056 0.000 0.780 537 P CB 0.571 32.308 31.700 0.062 0.000 0.901 538 S N 1.555 117.299 115.700 0.073 0.000 2.442 538 S HA -0.110 4.359 4.470 -0.000 0.000 0.236 538 S C 0.676 175.319 174.600 0.073 0.000 1.007 538 S CA 0.758 58.997 58.200 0.065 0.000 0.965 538 S CB -0.696 62.541 63.200 0.062 0.000 0.773 538 S HN 0.727 nan 8.310 nan 0.000 0.504 539 K N -1.699 118.758 120.400 0.095 0.000 2.615 539 K HA 0.695 5.015 4.320 -0.000 0.000 0.291 539 K C -0.508 176.164 176.600 0.121 0.000 1.017 539 K CA -0.830 55.518 56.287 0.101 0.000 0.882 539 K CB 0.937 33.502 32.500 0.108 0.000 1.522 539 K HN 0.251 nan 8.250 nan 0.000 0.412 540 G N -0.271 108.590 108.800 0.103 0.000 2.322 540 G HA2 0.468 4.428 3.960 -0.000 0.000 0.295 540 G HA3 0.468 4.428 3.960 -0.000 0.000 0.295 540 G C -2.109 172.838 174.900 0.078 0.000 1.369 540 G CA -0.219 44.940 45.100 0.098 0.000 0.821 540 G HN 0.725 nan 8.290 nan 0.000 0.536 541 V N -0.199 119.759 119.914 0.073 0.000 3.048 541 V HA 0.730 4.849 4.120 -0.000 0.000 0.303 541 V C -1.178 174.986 176.094 0.118 0.000 1.214 541 V CA -0.848 61.514 62.300 0.105 0.000 0.984 541 V CB 1.964 33.812 31.823 0.042 0.000 1.054 541 V HN 0.763 nan 8.190 nan 0.000 0.430 542 I N 6.076 126.752 120.570 0.176 0.000 2.378 542 I HA 0.686 4.856 4.170 -0.000 0.000 0.291 542 I C -0.338 175.867 176.117 0.146 0.000 0.992 542 I CA -0.914 60.459 61.300 0.121 0.000 1.154 542 I CB 1.838 39.882 38.000 0.073 0.000 1.315 542 I HN 0.532 nan 8.210 nan 0.000 0.448 543 V N 4.140 124.108 119.914 0.090 0.000 2.960 543 V HA 0.773 4.893 4.120 -0.000 0.000 0.315 543 V C -2.821 173.287 176.094 0.024 0.000 1.087 543 V CA -2.354 59.989 62.300 0.072 0.000 0.982 543 V CB 1.898 33.758 31.823 0.062 0.000 1.039 543 V HN 0.501 nan 8.190 nan 0.000 0.437 544 P HA 0.561 nan 4.420 nan 0.000 0.290 544 P C -1.091 176.173 177.300 -0.061 0.000 1.275 544 P CA -0.545 62.540 63.100 -0.024 0.000 0.841 544 P CB 1.877 33.554 31.700 -0.039 0.000 1.042 545 V N 2.556 122.411 119.914 -0.098 0.000 2.604 545 V HA 0.330 4.450 4.120 -0.000 0.000 0.305 545 V C 0.101 175.956 176.094 -0.399 0.000 1.043 545 V CA -0.879 61.271 62.300 -0.250 0.000 0.888 545 V CB 2.263 33.909 31.823 -0.294 0.000 0.995 545 V HN 0.247 nan 8.190 nan 0.000 0.429 546 V N 4.233 123.897 119.914 -0.416 0.000 2.394 546 V HA 0.426 4.546 4.120 -0.000 0.000 0.282 546 V C -0.274 175.485 176.094 -0.558 0.000 1.031 546 V CA -0.566 61.504 62.300 -0.383 0.000 0.881 546 V CB 0.982 32.697 31.823 -0.180 0.000 0.982 546 V HN 0.811 nan 8.190 nan 0.000 0.451 547 H N 3.219 122.048 119.070 -0.401 0.000 2.467 547 H HA 0.616 5.172 4.556 -0.000 0.000 0.326 547 H C 0.073 175.282 175.328 -0.200 0.000 1.094 547 H CA -0.268 55.541 56.048 -0.398 0.000 1.253 547 H CB 2.054 31.323 29.762 -0.823 0.000 1.439 547 H HN 0.758 nan 8.280 nan 0.000 0.479 548 T N -0.294 114.261 114.554 0.003 0.000 2.896 548 T HA 0.576 4.926 4.350 -0.000 0.000 0.297 548 T C -0.513 174.219 174.700 0.054 0.000 1.108 548 T CA -0.857 61.264 62.100 0.035 0.000 1.004 548 T CB 1.853 70.722 68.868 0.001 0.000 1.159 548 T HN 0.261 nan 8.240 nan 0.000 0.499 549 V N 1.524 121.475 119.914 0.062 0.000 2.709 549 V HA 0.687 4.807 4.120 -0.000 0.000 0.308 549 V C 1.254 177.369 176.094 0.036 0.000 1.062 549 V CA -0.197 62.135 62.300 0.053 0.000 0.901 549 V CB 1.722 33.590 31.823 0.076 0.000 1.003 549 V HN 1.231 nan 8.190 nan 0.000 0.425 550 K N 1.565 121.980 120.400 0.026 0.000 2.211 550 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 550 K C 1.865 178.477 176.600 0.020 0.000 1.050 550 K CA 1.813 58.110 56.287 0.018 0.000 0.945 550 K CB -0.582 31.925 32.500 0.012 0.000 0.732 550 K HN 0.961 nan 8.250 nan 0.000 0.451 551 S N -0.714 115.001 115.700 0.024 0.000 2.561 551 S HA 0.386 4.856 4.470 -0.000 0.000 0.225 551 S C 1.182 175.794 174.600 0.021 0.000 0.977 551 S CA 0.398 58.611 58.200 0.022 0.000 0.926 551 S CB -0.015 63.200 63.200 0.025 0.000 0.769 551 S HN 0.778 nan 8.310 nan 0.000 0.533 552 A N 2.972 125.807 122.820 0.025 0.000 3.165 552 A HA 0.566 4.886 4.320 -0.000 0.000 0.331 552 A C -2.651 174.946 177.584 0.022 0.000 1.034 552 A CA -1.708 50.343 52.037 0.023 0.000 0.906 552 A CB 0.266 19.284 19.000 0.030 0.000 1.054 552 A HN 0.381 nan 8.150 nan 0.000 0.484 553 P HA 0.221 nan 4.420 nan 0.000 0.268 553 P C 0.965 178.275 177.300 0.017 0.000 1.205 553 P CA 1.476 64.586 63.100 0.016 0.000 0.771 553 P CB 0.924 32.631 31.700 0.012 0.000 0.858 554 G N 1.607 110.418 108.800 0.019 0.000 2.187 554 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.261 554 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.261 554 G C -0.184 174.732 174.900 0.027 0.000 1.000 554 G CA 0.155 45.268 45.100 0.022 0.000 0.718 554 G HN 0.655 nan 8.290 nan 0.000 0.519 555 E N -0.513 119.704 120.200 0.030 0.000 2.227 555 E HA 0.788 5.138 4.350 -0.000 0.000 0.268 555 E C 0.062 176.701 176.600 0.065 0.000 0.907 555 E CA -0.228 56.192 56.400 0.034 0.000 0.786 555 E CB 2.137 31.847 29.700 0.017 0.000 1.191 555 E HN 0.964 nan 8.360 nan 0.000 0.411 556 A N 1.937 124.813 122.820 0.093 0.000 2.601 556 A HA 0.775 5.094 4.320 -0.000 0.000 0.291 556 A C -1.723 176.012 177.584 0.252 0.000 1.075 556 A CA -0.801 51.317 52.037 0.135 0.000 0.671 556 A CB 0.948 19.989 19.000 0.069 0.000 1.277 556 A HN 0.618 nan 8.150 nan 0.000 0.417 557 F N -1.148 118.867 119.950 0.110 0.000 2.711 557 F HA 0.872 5.399 4.527 -0.000 0.000 0.313 557 F C 0.008 175.979 175.800 0.286 0.000 1.141 557 F CA -0.401 57.721 58.000 0.204 0.000 0.941 557 F CB 1.044 40.089 39.000 0.076 0.000 1.349 557 F HN 1.050 nan 8.300 nan 0.000 0.464 558 G N 0.100 109.072 108.800 0.286 0.000 2.511 558 G HA2 0.679 4.639 3.960 -0.000 0.000 0.318 558 G HA3 0.679 4.639 3.960 -0.000 0.000 0.318 558 G C -1.556 173.487 174.900 0.239 0.000 1.210 558 G CA -0.470 44.715 45.100 0.142 0.000 0.969 558 G HN 1.288 nan 8.290 nan 0.000 0.484 559 S N -0.848 114.969 115.700 0.196 0.000 2.705 559 S HA 0.760 5.230 4.470 -0.000 0.000 0.280 559 S C -1.049 173.617 174.600 0.112 0.000 1.174 559 S CA -0.890 57.432 58.200 0.203 0.000 0.823 559 S CB 1.269 64.637 63.200 0.280 0.000 1.162 559 S HN 0.571 nan 8.310 nan 0.000 0.487 560 L N 0.863 122.139 121.223 0.089 0.000 2.334 560 L HA 0.864 5.204 4.340 -0.000 0.000 0.273 560 L C -0.059 176.843 176.870 0.053 0.000 1.013 560 L CA -1.009 53.862 54.840 0.052 0.000 0.816 560 L CB 1.787 43.869 42.059 0.038 0.000 1.278 560 L HN 0.973 nan 8.230 nan 0.000 0.431 561 A N 3.229 126.073 122.820 0.039 0.000 2.355 561 A HA 0.749 5.069 4.320 -0.000 0.000 0.317 561 A C -1.089 176.519 177.584 0.040 0.000 1.094 561 A CA -0.453 51.606 52.037 0.037 0.000 0.764 561 A CB 1.522 20.539 19.000 0.028 0.000 1.230 561 A HN 0.707 nan 8.150 nan 0.000 0.448 562 I N 2.575 123.167 120.570 0.037 0.000 2.404 562 I HA 0.569 4.739 4.170 -0.000 0.000 0.293 562 I C -1.184 174.964 176.117 0.052 0.000 0.992 562 I CA -1.119 60.207 61.300 0.043 0.000 1.149 562 I CB 1.095 39.113 38.000 0.031 0.000 1.315 562 I HN 0.572 nan 8.210 nan 0.000 0.446 563 I N 8.683 129.292 120.570 0.063 0.000 2.330 563 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 563 I C -0.257 175.942 176.117 0.138 0.000 1.001 563 I CA -0.521 60.830 61.300 0.086 0.000 1.193 563 I CB 1.137 39.151 38.000 0.024 0.000 1.345 563 I HN 0.456 nan 8.210 nan 0.000 0.461 564 I N 4.455 125.162 120.570 0.227 0.000 2.892 564 I HA 0.723 4.892 4.170 -0.000 0.000 0.306 564 I C -2.804 173.585 176.117 0.455 0.000 1.078 564 I CA -2.842 58.623 61.300 0.275 0.000 1.032 564 I CB 2.179 40.257 38.000 0.131 0.000 1.229 564 I HN 0.154 nan 8.210 nan 0.000 0.435 565 P HA 0.395 nan 4.420 nan 0.000 0.271 565 P C 0.007 177.437 177.300 0.218 0.000 1.218 565 P CA 0.668 63.868 63.100 0.166 0.000 0.780 565 P CB 0.660 32.403 31.700 0.072 0.000 0.901 566 G N 1.528 110.374 108.800 0.076 0.000 2.570 566 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.686 566 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.686 566 G C -1.530 173.393 174.900 0.038 0.000 1.257 566 G CA -0.856 44.259 45.100 0.026 0.000 0.846 566 G HN 0.481 nan 8.290 nan 0.000 0.627 567 E N 0.086 120.147 120.200 -0.232 0.000 2.114 567 E HA 0.506 4.855 4.350 -0.000 0.000 0.266 567 E C -1.117 175.178 176.600 -0.507 0.000 0.896 567 E CA -0.515 55.797 56.400 -0.147 0.000 0.750 567 E CB 1.301 31.009 29.700 0.013 0.000 1.121 567 E HN 0.481 nan 8.360 nan 0.000 0.413 568 Y N 2.430 122.613 120.300 -0.195 0.000 2.629 568 Y HA 0.184 4.733 4.550 -0.000 0.000 0.282 568 Y C -1.662 174.048 175.900 -0.316 0.000 0.994 568 Y CA -1.603 56.378 58.100 -0.198 0.000 1.126 568 Y CB 0.562 38.976 38.460 -0.078 0.000 1.187 568 Y HN 0.515 nan 8.280 nan 0.000 0.600 569 P HA -0.217 nan 4.420 nan 0.000 0.220 569 P C 1.273 178.402 177.300 -0.285 0.000 1.148 569 P CA 1.559 64.286 63.100 -0.621 0.000 0.803 569 P CB 0.377 31.245 31.700 -1.386 0.000 0.782 570 E N 0.768 120.835 120.200 -0.221 0.000 2.333 570 E HA -0.126 4.223 4.350 -0.000 0.000 0.198 570 E C 1.693 178.261 176.600 -0.053 0.000 1.007 570 E CA 0.794 57.129 56.400 -0.108 0.000 0.845 570 E CB -0.990 28.658 29.700 -0.086 0.000 0.766 570 E HN 0.332 nan 8.360 nan 0.000 0.507 571 L N 0.510 121.711 121.223 -0.036 0.000 2.567 571 L HA 0.247 4.587 4.340 -0.000 0.000 0.225 571 L C 0.956 177.793 176.870 -0.055 0.000 1.119 571 L CA -0.022 54.800 54.840 -0.030 0.000 0.871 571 L CB 0.061 42.118 42.059 -0.003 0.000 1.036 571 L HN 0.013 nan 8.230 nan 0.000 0.459 572 L N -0.239 120.960 121.223 -0.041 0.000 2.322 572 L HA 0.247 4.587 4.340 -0.000 0.000 0.279 572 L C 0.396 177.265 176.870 -0.002 0.000 1.036 572 L CA -0.624 54.204 54.840 -0.020 0.000 0.807 572 L CB 1.373 43.443 42.059 0.019 0.000 1.226 572 L HN -0.009 nan 8.230 nan 0.000 0.433 573 D N 1.493 121.905 120.400 0.020 0.000 2.515 573 D HA -0.072 4.568 4.640 -0.000 0.000 0.232 573 D C 0.837 177.204 176.300 0.112 0.000 1.157 573 D CA 0.478 54.558 54.000 0.132 0.000 0.871 573 D CB 1.473 42.402 40.800 0.214 0.000 1.200 573 D HN 0.709 nan 8.370 nan 0.000 0.466 574 A N 4.278 127.180 122.820 0.138 0.000 2.019 574 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 574 A C 1.839 179.477 177.584 0.090 0.000 1.164 574 A CA 1.512 53.611 52.037 0.104 0.000 0.644 574 A CB -0.488 18.577 19.000 0.108 0.000 0.805 574 A HN 0.781 nan 8.150 nan 0.000 0.449 575 N N -0.745 118.002 118.700 0.079 0.000 2.520 575 N HA -0.098 4.642 4.740 -0.000 0.000 0.185 575 N C 1.446 176.972 175.510 0.027 0.000 1.068 575 N CA 1.086 54.151 53.050 0.026 0.000 0.911 575 N CB -0.051 38.401 38.487 -0.058 0.000 0.961 575 N HN 0.645 nan 8.380 nan 0.000 0.446 576 Q N -0.309 119.525 119.800 0.056 0.000 2.217 576 Q HA 0.174 4.514 4.340 -0.000 0.000 0.217 576 Q C -0.230 175.854 176.000 0.140 0.000 0.844 576 Q CA -0.040 55.805 55.803 0.070 0.000 0.957 576 Q CB 0.712 29.487 28.738 0.061 0.000 1.127 576 Q HN 0.316 nan 8.270 nan 0.000 0.503 577 Q N 0.886 120.781 119.800 0.159 0.000 3.159 577 Q HA 0.155 4.495 4.340 -0.000 0.000 0.280 577 Q C -1.110 175.127 176.000 0.396 0.000 1.403 577 Q CA 0.028 55.996 55.803 0.276 0.000 0.957 577 Q CB 0.339 29.161 28.738 0.140 0.000 1.729 577 Q HN -0.011 nan 8.270 nan 0.000 0.551 578 V N 1.843 121.957 119.914 0.332 0.000 2.735 578 V HA 0.398 4.517 4.120 -0.000 0.000 0.310 578 V C -1.027 174.989 176.094 -0.130 0.000 1.061 578 V CA -0.939 61.412 62.300 0.086 0.000 0.913 578 V CB 2.194 34.028 31.823 0.018 0.000 1.005 578 V HN 0.338 nan 8.190 nan 0.000 0.428 579 L N 4.008 124.954 121.223 -0.462 0.000 2.319 579 L HA 0.663 5.002 4.340 -0.000 0.000 0.281 579 L C 0.020 176.453 176.870 -0.727 0.000 1.005 579 L CA 0.587 54.935 54.840 -0.821 0.000 0.828 579 L CB 1.675 43.031 42.059 -1.172 0.000 1.227 579 L HN 0.670 nan 8.230 nan 0.000 0.415 580 S N 2.743 118.045 115.700 -0.664 0.000 2.651 580 S HA 0.657 5.126 4.470 -0.000 0.000 0.291 580 S C -1.034 173.074 174.600 -0.820 0.000 1.141 580 S CA -0.424 57.355 58.200 -0.701 0.000 1.027 580 S CB 0.938 63.876 63.200 -0.436 0.000 1.043 580 S HN 0.668 nan 8.310 nan 0.000 0.530 581 H N -0.234 118.680 119.070 -0.260 0.000 2.637 581 H HA 0.458 5.013 4.556 -0.000 0.000 0.363 581 H C -0.881 174.307 175.328 -0.234 0.000 1.131 581 H CA -0.672 55.268 56.048 -0.179 0.000 1.183 581 H CB 0.808 30.515 29.762 -0.091 0.000 1.637 581 H HN 0.410 nan 8.280 nan 0.000 0.531 582 F N 1.122 121.076 119.950 0.006 0.000 2.440 582 F HA 0.340 4.867 4.527 -0.000 0.000 0.323 582 F C 1.272 177.061 175.800 -0.019 0.000 1.192 582 F CA -0.383 57.578 58.000 -0.065 0.000 1.252 582 F CB 0.471 39.464 39.000 -0.012 0.000 1.214 582 F HN 0.586 nan 8.300 nan 0.000 0.578 583 A N 2.208 125.132 122.820 0.174 0.000 2.448 583 A HA 0.245 4.565 4.320 -0.000 0.000 0.239 583 A C 0.743 178.382 177.584 0.091 0.000 1.080 583 A CA -0.276 51.820 52.037 0.098 0.000 0.779 583 A CB -0.210 18.846 19.000 0.093 0.000 1.026 583 A HN 0.944 nan 8.150 nan 0.000 0.499 584 N N -0.239 118.490 118.700 0.050 0.000 1.170 584 N HA -0.258 4.482 4.740 -0.000 0.000 0.121 584 N C -0.151 175.370 175.510 0.020 0.000 0.786 584 N CA 1.801 54.868 53.050 0.028 0.000 0.876 584 N CB -0.761 37.743 38.487 0.029 0.000 1.094 584 N HN 0.961 nan 8.380 nan 0.000 0.586 585 D N 0.469 120.878 120.400 0.014 0.000 2.607 585 D HA 0.359 4.998 4.640 -0.000 0.000 0.318 585 D C -0.100 176.212 176.300 0.020 0.000 1.212 585 D CA 0.144 54.143 54.000 -0.002 0.000 0.861 585 D CB -0.251 40.531 40.800 -0.031 0.000 1.064 585 D HN 0.527 nan 8.370 nan 0.000 0.500 586 T N -0.899 113.691 114.554 0.061 0.000 3.228 586 T HA 0.606 4.956 4.350 -0.000 0.000 0.278 586 T C 0.826 175.561 174.700 0.058 0.000 1.014 586 T CA 0.012 62.133 62.100 0.036 0.000 0.904 586 T CB 0.366 69.238 68.868 0.006 0.000 1.110 586 T HN 0.484 nan 8.240 nan 0.000 0.541 587 G N 0.409 109.306 108.800 0.162 0.000 2.462 587 G HA2 0.302 4.262 3.960 -0.000 0.000 0.685 587 G HA3 0.302 4.262 3.960 -0.000 0.000 0.685 587 G C -0.953 174.251 174.900 0.506 0.000 1.295 587 G CA -0.536 44.715 45.100 0.251 0.000 0.941 587 G HN 0.628 nan 8.290 nan 0.000 0.554 588 S N -1.981 113.984 115.700 0.441 0.000 2.618 588 S HA 0.821 5.291 4.470 -0.000 0.000 0.277 588 S C -0.759 173.956 174.600 0.192 0.000 1.138 588 S CA -0.365 57.971 58.200 0.226 0.000 0.844 588 S CB 2.259 65.517 63.200 0.096 0.000 1.127 588 S HN 1.521 nan 8.310 nan 0.000 0.474 589 V N 1.426 121.286 119.914 -0.091 0.000 2.524 589 V HA 0.379 4.499 4.120 -0.000 0.000 0.297 589 V C -1.351 174.674 176.094 -0.115 0.000 1.035 589 V CA -0.757 61.547 62.300 0.007 0.000 0.867 589 V CB 1.113 32.903 31.823 -0.055 0.000 1.004 589 V HN 0.928 nan 8.190 nan 0.000 0.426 590 W N 3.212 124.534 121.300 0.037 0.000 2.210 590 W HA 0.520 5.180 4.660 -0.000 0.000 0.330 590 W C 1.370 177.892 176.519 0.004 0.000 1.334 590 W CA 1.695 59.047 57.345 0.013 0.000 1.227 590 W CB 0.737 30.228 29.460 0.053 0.000 1.178 590 W HN 1.009 nan 8.180 nan 0.000 0.560 591 G N 1.991 110.926 108.800 0.225 0.000 2.176 591 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.232 591 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.232 591 G C -0.335 174.585 174.900 0.034 0.000 0.986 591 G CA -0.132 45.052 45.100 0.140 0.000 0.643 591 G HN 0.781 nan 8.290 nan 0.000 0.522 592 I N -1.190 119.363 120.570 -0.029 0.000 2.460 592 I HA 0.862 5.032 4.170 -0.000 0.000 0.298 592 I C 1.065 177.105 176.117 -0.128 0.000 0.989 592 I CA -0.112 61.133 61.300 -0.091 0.000 1.173 592 I CB 1.883 39.803 38.000 -0.133 0.000 1.338 592 I HN 0.074 nan 8.210 nan 0.000 0.456 593 G N 4.489 113.220 108.800 -0.115 0.000 2.744 593 G HA2 0.211 4.171 3.960 -0.000 0.000 0.211 593 G HA3 0.211 4.171 3.960 -0.000 0.000 0.211 593 G C 0.228 175.051 174.900 -0.130 0.000 1.146 593 G CA -0.014 45.021 45.100 -0.109 0.000 0.787 593 G HN 0.703 nan 8.290 nan 0.000 0.534 594 E N 0.651 120.758 120.200 -0.154 0.000 2.312 594 E HA 0.284 4.633 4.350 -0.000 0.000 0.267 594 E C -1.372 175.099 176.600 -0.215 0.000 0.894 594 E CA -0.978 55.328 56.400 -0.156 0.000 0.773 594 E CB 1.723 31.348 29.700 -0.125 0.000 1.241 594 E HN -0.081 nan 8.360 nan 0.000 0.432 595 D N 1.186 121.467 120.400 -0.198 0.000 2.400 595 D HA 0.152 4.792 4.640 -0.000 0.000 0.238 595 D C -0.250 175.878 176.300 -0.286 0.000 1.157 595 D CA 0.380 54.241 54.000 -0.232 0.000 0.889 595 D CB 0.642 41.362 40.800 -0.135 0.000 1.199 595 D HN 0.253 nan 8.370 nan 0.000 0.436 596 I N 2.758 123.088 120.570 -0.401 0.000 2.339 596 I HA 0.157 4.326 4.170 -0.000 0.000 0.290 596 I C -1.604 174.249 176.117 -0.440 0.000 0.994 596 I CA -1.785 59.164 61.300 -0.585 0.000 1.191 596 I CB 1.946 39.351 38.000 -0.993 0.000 1.343 596 I HN 0.145 nan 8.210 nan 0.000 0.458 597 P HA 0.058 nan 4.420 nan 0.000 0.256 597 P C -0.720 176.626 177.300 0.077 0.000 1.335 597 P CA 0.480 63.524 63.100 -0.094 0.000 0.808 597 P CB -0.511 31.191 31.700 0.003 0.000 1.305 598 F N -2.683 117.330 119.950 0.105 0.000 2.664 598 F HA 0.598 5.124 4.527 -0.000 0.000 0.317 598 F C -0.193 175.734 175.800 0.213 0.000 1.108 598 F CA -1.871 56.202 58.000 0.122 0.000 0.957 598 F CB 0.757 39.813 39.000 0.094 0.000 1.365 598 F HN -0.375 nan 8.300 nan 0.000 0.475 599 E N 0.632 121.063 120.200 0.384 0.000 2.366 599 E HA 0.478 4.828 4.350 -0.000 0.000 0.266 599 E C 0.102 176.739 176.600 0.063 0.000 1.051 599 E CA -0.268 56.255 56.400 0.205 0.000 0.884 599 E CB 1.340 31.099 29.700 0.099 0.000 1.006 599 E HN 0.888 nan 8.360 nan 0.000 0.417 600 G N 0.971 109.560 108.800 -0.352 0.000 2.606 600 G HA2 0.132 4.092 3.960 -0.000 0.000 0.262 600 G HA3 0.132 4.092 3.960 -0.000 0.000 0.262 600 G C -0.307 174.378 174.900 -0.358 0.000 1.394 600 G CA -0.446 44.090 45.100 -0.940 0.000 1.044 600 G HN 0.648 nan 8.290 nan 0.000 0.553 601 D N -1.208 119.032 120.400 -0.268 0.000 2.892 601 D HA 0.165 4.805 4.640 -0.000 0.000 0.291 601 D C 0.354 176.615 176.300 -0.066 0.000 1.341 601 D CA -0.725 53.215 54.000 -0.099 0.000 0.844 601 D CB -1.014 39.767 40.800 -0.032 0.000 1.093 601 D HN 0.545 nan 8.370 nan 0.000 0.480 605 Y N -0.020 120.421 120.300 0.234 0.000 2.638 605 Y HA 0.783 5.333 4.550 -0.000 0.000 0.339 605 Y C 0.374 176.458 175.900 0.305 0.000 1.084 605 Y CA -0.670 57.579 58.100 0.248 0.000 1.068 605 Y CB 2.054 40.651 38.460 0.229 0.000 1.294 605 Y HN 0.547 nan 8.280 nan 0.000 0.480 606 T N 1.197 116.040 114.554 0.481 0.000 2.916 606 T HA 0.708 5.058 4.350 -0.000 0.000 0.298 606 T C -1.099 173.756 174.700 0.259 0.000 1.031 606 T CA -0.785 61.555 62.100 0.401 0.000 0.993 606 T CB 1.390 70.513 68.868 0.426 0.000 1.045 606 T HN 0.733 nan 8.240 nan 0.000 0.454 607 A N 3.766 126.702 122.820 0.194 0.000 2.249 607 A HA 0.798 5.117 4.320 -0.000 0.000 0.314 607 A C -0.652 176.982 177.584 0.083 0.000 1.290 607 A CA -0.497 51.605 52.037 0.109 0.000 0.893 607 A CB -0.040 18.999 19.000 0.066 0.000 1.165 607 A HN 0.793 nan 8.150 nan 0.000 0.530 608 L N 3.559 124.813 121.223 0.052 0.000 2.362 608 L HA 0.436 4.776 4.340 -0.000 0.000 0.271 608 L C -2.484 174.397 176.870 0.019 0.000 1.002 608 L CA -2.354 52.500 54.840 0.022 0.000 0.818 608 L CB 2.640 44.687 42.059 -0.021 0.000 1.298 608 L HN 0.396 nan 8.230 nan 0.000 0.420 609 P HA -0.021 nan 4.420 nan 0.000 0.262 609 P C -0.838 176.471 177.300 0.015 0.000 1.199 609 P CA -0.125 62.992 63.100 0.028 0.000 0.763 609 P CB 0.355 32.069 31.700 0.024 0.000 0.790 610 L N 4.713 125.952 121.223 0.027 0.000 2.261 610 L HA 0.262 4.601 4.340 -0.000 0.000 0.289 610 L C 1.134 178.019 176.870 0.024 0.000 1.059 610 L CA 0.321 55.172 54.840 0.019 0.000 0.816 610 L CB 0.336 42.409 42.059 0.024 0.000 1.191 610 L HN 0.243 nan 8.230 nan 0.000 0.431 611 K N 3.229 123.637 120.400 0.013 0.000 2.202 611 K HA 0.163 4.482 4.320 -0.000 0.000 0.201 611 K C -0.029 176.582 176.600 0.018 0.000 1.051 611 K CA 0.484 56.782 56.287 0.018 0.000 0.977 611 K CB 0.452 32.957 32.500 0.009 0.000 0.792 611 K HN 0.771 nan 8.250 nan 0.000 0.469 612 E N 0.050 120.256 120.200 0.011 0.000 2.378 612 E HA 0.209 4.558 4.350 -0.000 0.000 0.283 612 E C -1.679 174.925 176.600 0.006 0.000 0.979 612 E CA -0.531 55.875 56.400 0.011 0.000 0.795 612 E CB 1.336 31.041 29.700 0.009 0.000 1.221 612 E HN 0.073 nan 8.360 nan 0.000 0.428 613 I N 4.254 124.829 120.570 0.009 0.000 2.328 613 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 613 I C 0.329 176.450 176.117 0.006 0.000 1.012 613 I CA -0.863 60.442 61.300 0.007 0.000 1.195 613 I CB 0.974 38.980 38.000 0.011 0.000 1.350 613 I HN 0.213 nan 8.210 nan 0.000 0.464 614 K N 4.930 125.333 120.400 0.004 0.000 2.230 614 K HA 0.184 4.504 4.320 -0.000 0.000 0.253 614 K C 1.065 177.668 176.600 0.005 0.000 1.008 614 K CA -0.272 56.017 56.287 0.004 0.000 0.910 614 K CB 0.737 33.239 32.500 0.003 0.000 0.994 614 K HN 0.489 nan 8.250 nan 0.000 0.495 615 R N 1.220 121.723 120.500 0.005 0.000 2.105 615 R HA -0.171 4.168 4.340 -0.000 0.000 0.239 615 R C 1.471 177.775 176.300 0.006 0.000 1.135 615 R CA 1.981 58.084 56.100 0.005 0.000 0.967 615 R CB -0.134 30.168 30.300 0.004 0.000 0.861 615 R HN 0.647 nan 8.270 nan 0.000 0.442 616 N N -0.794 117.909 118.700 0.006 0.000 2.521 616 N HA 0.016 4.756 4.740 -0.000 0.000 0.188 616 N C 0.914 176.429 175.510 0.008 0.000 1.146 616 N CA 1.112 54.166 53.050 0.007 0.000 0.893 616 N CB 0.420 38.911 38.487 0.006 0.000 0.975 616 N HN 0.316 nan 8.380 nan 0.000 0.451 617 G N -0.753 108.052 108.800 0.008 0.000 2.195 617 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.246 617 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.246 617 G C -0.159 174.746 174.900 0.008 0.000 0.984 617 G CA -0.068 45.038 45.100 0.011 0.000 0.633 617 G HN 0.496 nan 8.290 nan 0.000 0.525 618 N N 0.978 119.681 118.700 0.005 0.000 2.345 618 N HA 0.412 5.152 4.740 -0.000 0.000 0.243 618 N C 0.675 176.182 175.510 -0.005 0.000 1.246 618 N CA 0.900 53.950 53.050 -0.001 0.000 0.863 618 N CB 0.410 38.896 38.487 -0.001 0.000 1.096 618 N HN 0.886 nan 8.380 nan 0.000 0.446 619 I N -1.937 118.624 120.570 -0.015 0.000 2.474 619 I HA 0.549 4.719 4.170 -0.000 0.000 0.294 619 I C -0.755 175.345 176.117 -0.028 0.000 1.005 619 I CA -1.091 60.197 61.300 -0.020 0.000 1.113 619 I CB 1.677 39.661 38.000 -0.027 0.000 1.289 619 I HN -0.057 nan 8.210 nan 0.000 0.436 620 V N 6.610 126.512 119.914 -0.020 0.000 2.370 620 V HA 0.490 4.609 4.120 -0.000 0.000 0.283 620 V C 0.433 176.511 176.094 -0.027 0.000 1.023 620 V CA -0.518 61.768 62.300 -0.022 0.000 0.857 620 V CB 1.200 33.017 31.823 -0.011 0.000 0.985 620 V HN 0.701 nan 8.190 nan 0.000 0.443 621 V N 2.535 122.423 119.914 -0.043 0.000 3.177 621 V HA 0.951 5.071 4.120 -0.000 0.000 0.319 621 V C -0.423 175.640 176.094 -0.051 0.000 1.125 621 V CA -0.606 61.666 62.300 -0.047 0.000 1.029 621 V CB 1.917 33.697 31.823 -0.072 0.000 1.119 621 V HN 1.017 nan 8.190 nan 0.000 0.452 622 E N 0.014 120.179 120.200 -0.059 0.000 2.456 622 E HA 0.548 4.898 4.350 -0.000 0.000 0.278 622 E C -1.658 174.858 176.600 -0.140 0.000 1.034 622 E CA -1.313 55.029 56.400 -0.096 0.000 0.846 622 E CB 1.939 31.601 29.700 -0.064 0.000 1.460 622 E HN 0.607 nan 8.360 nan 0.000 0.463 623 K N 1.022 121.252 120.400 -0.283 0.000 2.130 623 K HA 0.551 4.871 4.320 -0.000 0.000 0.268 623 K C -0.219 176.262 176.600 -0.198 0.000 0.983 623 K CA -0.616 55.439 56.287 -0.386 0.000 0.893 623 K CB 1.370 33.296 32.500 -0.956 0.000 1.066 623 K HN 0.518 nan 8.250 nan 0.000 0.450 624 I N -1.273 119.296 120.570 -0.001 0.000 2.785 624 I HA 0.478 4.648 4.170 -0.000 0.000 0.302 624 I C -1.021 175.265 176.117 0.282 0.000 1.069 624 I CA -1.125 60.267 61.300 0.154 0.000 1.045 624 I CB 1.528 39.585 38.000 0.096 0.000 1.236 624 I HN 0.437 nan 8.210 nan 0.000 0.429 625 F N 5.156 125.217 119.950 0.185 0.000 2.335 625 F HA 0.827 5.354 4.527 -0.000 0.000 0.365 625 F C -0.136 175.733 175.800 0.115 0.000 1.122 625 F CA -0.140 57.960 58.000 0.166 0.000 1.151 625 F CB 0.231 39.316 39.000 0.142 0.000 1.282 625 F HN 0.880 nan 8.300 nan 0.000 0.513 626 A N 3.740 126.365 122.820 -0.324 0.000 2.567 626 A HA 0.603 4.923 4.320 -0.000 0.000 0.291 626 A C -0.405 177.065 177.584 -0.190 0.000 1.048 626 A CA -0.436 51.459 52.037 -0.236 0.000 0.661 626 A CB -0.093 18.898 19.000 -0.015 0.000 1.288 626 A HN 1.058 nan 8.150 nan 0.000 0.424 627 G N -0.039 108.676 108.800 -0.143 0.000 2.631 627 G HA2 0.534 4.494 3.960 -0.000 0.000 0.271 627 G HA3 0.534 4.494 3.960 -0.000 0.000 0.271 627 G C -2.479 172.392 174.900 -0.049 0.000 1.302 627 G CA -0.863 44.182 45.100 -0.091 0.000 1.002 627 G HN 0.585 nan 8.290 nan 0.000 0.519 628 P HA 0.294 nan 4.420 nan 0.000 0.276 628 P C 0.192 177.463 177.300 -0.048 0.000 1.261 628 P CA -0.560 62.524 63.100 -0.027 0.000 0.800 628 P CB 0.755 32.439 31.700 -0.026 0.000 1.066 632 P HA 0.207 nan 4.420 nan 0.000 0.261 632 P C 0.815 178.110 177.300 -0.009 0.000 1.268 632 P CA 0.196 63.278 63.100 -0.031 0.000 0.833 632 P CB 0.799 32.491 31.700 -0.012 0.000 1.231 633 S N 0.152 115.842 115.700 -0.017 0.000 2.593 633 S HA 0.222 4.691 4.470 -0.000 0.000 0.217 633 S C 1.725 176.333 174.600 0.013 0.000 0.966 633 S CA 0.337 58.538 58.200 0.001 0.000 0.914 633 S CB -0.082 63.112 63.200 -0.011 0.000 0.776 633 S HN 0.248 nan 8.310 nan 0.000 0.523 634 A N 1.023 123.844 122.820 0.000 0.000 2.251 634 A HA 0.100 4.419 4.320 -0.000 0.000 0.209 634 A C 1.869 179.485 177.584 0.052 0.000 1.187 634 A CA 0.136 52.181 52.037 0.014 0.000 0.823 634 A CB -0.240 18.745 19.000 -0.024 0.000 0.846 634 A HN 0.447 nan 8.150 nan 0.000 0.486 635 Q N -0.886 118.966 119.800 0.086 0.000 2.124 635 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 635 Q C 1.950 178.078 176.000 0.214 0.000 0.977 635 Q CA 1.405 57.349 55.803 0.235 0.000 0.850 635 Q CB -0.314 28.601 28.738 0.295 0.000 0.901 635 Q HN 0.619 nan 8.270 nan 0.000 0.429 636 L N 0.480 121.756 121.223 0.087 0.000 1.970 636 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 636 L C 2.151 178.968 176.870 -0.089 0.000 1.071 636 L CA 2.473 57.312 54.840 -0.002 0.000 0.751 636 L CB -1.178 40.900 42.059 0.031 0.000 0.889 636 L HN 0.188 nan 8.230 nan 0.000 0.432 637 G N -0.388 108.393 108.800 -0.031 0.000 2.440 637 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 637 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 637 G C 1.528 176.388 174.900 -0.067 0.000 1.154 637 G CA 0.951 45.991 45.100 -0.100 0.000 0.767 637 G HN 0.349 nan 8.290 nan 0.000 0.552 638 L N 0.996 122.254 121.223 0.058 0.000 2.046 638 L HA -0.003 4.336 4.340 -0.000 0.000 0.208 638 L C 3.028 180.053 176.870 0.257 0.000 1.077 638 L CA 1.927 56.868 54.840 0.169 0.000 0.747 638 L CB -1.153 41.052 42.059 0.244 0.000 0.896 638 L HN 0.335 nan 8.230 nan 0.000 0.432 639 S N -0.733 115.064 115.700 0.162 0.000 2.368 639 S HA -0.133 4.336 4.470 -0.000 0.000 0.225 639 S C 2.103 176.607 174.600 -0.161 0.000 1.030 639 S CA 1.011 59.116 58.200 -0.159 0.000 0.999 639 S CB -0.054 62.840 63.200 -0.509 0.000 0.844 639 S HN 0.376 nan 8.310 nan 0.000 0.459 640 L N 0.877 121.974 121.223 -0.210 0.000 2.083 640 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 640 L C 2.468 179.238 176.870 -0.167 0.000 1.083 640 L CA 0.861 55.550 54.840 -0.252 0.000 0.752 640 L CB -0.599 41.171 42.059 -0.482 0.000 0.899 640 L HN 0.347 nan 8.230 nan 0.000 0.433 641 L N 0.305 121.444 121.223 -0.141 0.000 1.989 641 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 641 L C 2.432 179.254 176.870 -0.080 0.000 1.071 641 L CA 2.220 56.991 54.840 -0.116 0.000 0.749 641 L CB -0.444 41.505 42.059 -0.183 0.000 0.890 641 L HN 0.203 nan 8.230 nan 0.000 0.431 642 V N -3.604 116.264 119.914 -0.076 0.000 3.129 642 V HA 0.025 4.145 4.120 -0.000 0.000 0.259 642 V C 1.618 177.681 176.094 -0.051 0.000 1.116 642 V CA 1.776 64.037 62.300 -0.064 0.000 1.127 642 V CB -0.867 30.856 31.823 -0.167 0.000 0.742 642 V HN 0.550 nan 8.190 nan 0.000 0.474 643 N N -0.257 118.403 118.700 -0.066 0.000 2.460 643 N HA 0.115 4.855 4.740 -0.000 0.000 0.193 643 N C 1.111 176.587 175.510 -0.058 0.000 1.080 643 N CA 0.761 53.770 53.050 -0.068 0.000 0.869 643 N CB 0.488 38.915 38.487 -0.100 0.000 1.201 643 N HN 0.428 nan 8.380 nan 0.000 0.457 644 D N -0.244 120.115 120.400 -0.069 0.000 2.473 644 D HA 0.212 4.852 4.640 -0.000 0.000 0.242 644 D C -0.016 176.261 176.300 -0.037 0.000 1.106 644 D CA 0.194 54.160 54.000 -0.058 0.000 0.854 644 D CB 1.687 42.436 40.800 -0.085 0.000 1.192 644 D HN 0.112 nan 8.370 nan 0.000 0.503 645 I N 1.618 122.167 120.570 -0.036 0.000 2.385 645 I HA 0.140 4.310 4.170 -0.000 0.000 0.294 645 I C 1.109 177.238 176.117 0.020 0.000 0.988 645 I CA -0.023 61.273 61.300 -0.007 0.000 1.265 645 I CB 1.664 39.659 38.000 -0.009 0.000 1.388 645 I HN -0.215 nan 8.210 nan 0.000 0.480 646 E N 2.561 122.779 120.200 0.029 0.000 2.555 646 E HA 0.063 4.413 4.350 -0.000 0.000 0.209 646 E C -0.656 175.970 176.600 0.042 0.000 0.847 646 E CA 0.113 56.535 56.400 0.036 0.000 1.438 646 E CB 1.023 30.738 29.700 0.025 0.000 1.420 646 E HN 0.547 nan 8.360 nan 0.000 0.755 647 D N 0.680 121.103 120.400 0.040 0.000 2.408 647 D HA 0.362 5.002 4.640 -0.000 0.000 0.261 647 D C 0.382 176.707 176.300 0.043 0.000 1.190 647 D CA 0.497 54.519 54.000 0.038 0.000 0.910 647 D CB 0.614 41.432 40.800 0.029 0.000 1.097 647 D HN 0.248 nan 8.370 nan 0.000 0.522 648 G N 1.278 110.107 108.800 0.048 0.000 2.641 648 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.254 648 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.254 648 G C -0.606 174.330 174.900 0.060 0.000 1.315 648 G CA -0.075 45.056 45.100 0.051 0.000 0.907 648 G HN 0.844 nan 8.290 nan 0.000 0.572 649 V N 2.051 122.001 119.914 0.059 0.000 2.347 649 V HA 0.472 4.591 4.120 -0.000 0.000 0.280 649 V C -1.731 174.410 176.094 0.079 0.000 1.021 649 V CA -1.088 61.256 62.300 0.073 0.000 0.847 649 V CB 1.477 33.339 31.823 0.064 0.000 0.990 649 V HN 0.655 nan 8.190 nan 0.000 0.444 650 P HA 0.179 nan 4.420 nan 0.000 0.264 650 P C 0.040 177.386 177.300 0.077 0.000 1.193 650 P CA 0.021 63.195 63.100 0.123 0.000 0.763 650 P CB 0.491 32.346 31.700 0.258 0.000 0.810 654 F N 2.122 122.068 119.950 -0.007 0.000 2.420 654 F HA 0.772 5.298 4.527 -0.000 0.000 0.342 654 F C 0.588 176.381 175.800 -0.011 0.000 1.113 654 F CA -0.363 57.633 58.000 -0.006 0.000 1.059 654 F CB 2.101 41.100 39.000 -0.001 0.000 1.128 654 F HN 0.429 nan 8.300 nan 0.000 0.475 655 T N 1.907 116.555 114.554 0.156 0.000 2.886 655 T HA 0.784 5.134 4.350 -0.000 0.000 0.292 655 T C -0.661 174.086 174.700 0.077 0.000 1.012 655 T CA -0.471 61.679 62.100 0.084 0.000 0.982 655 T CB 1.192 70.074 68.868 0.024 0.000 1.018 655 T HN 1.084 nan 8.240 nan 0.000 0.451 656 G N 3.054 111.889 108.800 0.058 0.000 2.282 656 G HA2 0.262 4.221 3.960 -0.000 0.000 0.274 656 G HA3 0.262 4.221 3.960 -0.000 0.000 0.274 656 G C -1.306 173.623 174.900 0.048 0.000 1.718 656 G CA -0.863 44.266 45.100 0.048 0.000 0.927 656 G HN 0.834 nan 8.290 nan 0.000 0.733 657 E N 0.595 120.819 120.200 0.039 0.000 2.366 657 E HA 0.486 4.836 4.350 -0.000 0.000 0.266 657 E C -0.153 176.479 176.600 0.053 0.000 1.051 657 E CA -0.719 55.711 56.400 0.050 0.000 0.884 657 E CB 0.625 30.344 29.700 0.033 0.000 1.006 657 E HN 0.257 nan 8.360 nan 0.000 0.417 658 I N 2.803 123.423 120.570 0.084 0.000 2.460 658 I HA 0.332 4.502 4.170 -0.000 0.000 0.298 658 I C 0.507 176.659 176.117 0.059 0.000 0.989 658 I CA -0.656 60.675 61.300 0.051 0.000 1.173 658 I CB 0.891 38.904 38.000 0.021 0.000 1.338 658 I HN 0.635 nan 8.210 nan 0.000 0.456 659 A N 3.976 126.811 122.820 0.025 0.000 2.259 659 A HA 0.246 4.566 4.320 -0.000 0.000 0.278 659 A C 1.134 178.741 177.584 0.037 0.000 1.107 659 A CA -0.265 51.789 52.037 0.029 0.000 0.828 659 A CB 0.121 19.129 19.000 0.013 0.000 1.111 659 A HN 0.766 nan 8.150 nan 0.000 0.498 660 D N 0.020 120.444 120.400 0.039 0.000 2.228 660 D HA -0.178 4.462 4.640 -0.000 0.000 0.203 660 D C 1.005 177.318 176.300 0.023 0.000 0.988 660 D CA 1.862 55.888 54.000 0.043 0.000 0.864 660 D CB -0.093 40.727 40.800 0.032 0.000 0.928 660 D HN 0.688 nan 8.370 nan 0.000 0.469 661 D N 0.102 120.504 120.400 0.004 0.000 2.363 661 D HA -0.122 4.518 4.640 -0.000 0.000 0.226 661 D C 0.421 176.699 176.300 -0.038 0.000 1.020 661 D CA 0.276 54.269 54.000 -0.012 0.000 0.892 661 D CB -0.255 40.537 40.800 -0.013 0.000 0.900 661 D HN 0.116 nan 8.370 nan 0.000 0.531 662 E N -1.121 119.046 120.200 -0.055 0.000 2.971 662 E HA -0.312 4.038 4.350 -0.000 0.000 0.278 662 E C 0.588 177.107 176.600 -0.135 0.000 1.009 662 E CA 1.366 57.683 56.400 -0.139 0.000 0.862 662 E CB -1.837 27.761 29.700 -0.171 0.000 1.436 662 E HN 0.616 nan 8.360 nan 0.000 0.434 663 E N -0.324 119.828 120.200 -0.080 0.000 2.879 663 E HA 0.077 4.427 4.350 -0.000 0.000 0.206 663 E C 0.018 176.594 176.600 -0.041 0.000 0.969 663 E CA 0.838 57.200 56.400 -0.064 0.000 1.496 663 E CB 0.459 30.130 29.700 -0.048 0.000 1.454 663 E HN 0.064 nan 8.360 nan 0.000 0.750 664 T N 1.644 116.182 114.554 -0.027 0.000 2.901 664 T HA 0.364 4.713 4.350 -0.000 0.000 0.301 664 T C 0.132 174.827 174.700 -0.008 0.000 1.012 664 T CA 0.135 62.227 62.100 -0.013 0.000 1.135 664 T CB 0.452 69.317 68.868 -0.006 0.000 0.936 664 T HN 0.112 nan 8.240 nan 0.000 0.539 665 I N 3.833 124.403 120.570 0.001 0.000 2.362 665 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 665 I C -0.029 176.097 176.117 0.014 0.000 0.994 665 I CA -0.676 60.630 61.300 0.010 0.000 1.158 665 I CB 1.305 39.316 38.000 0.018 0.000 1.315 665 I HN 0.450 nan 8.210 nan 0.000 0.451 666 I N 8.475 129.055 120.570 0.017 0.000 2.325 666 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 666 I C -1.940 174.187 176.117 0.016 0.000 1.019 666 I CA -1.865 59.445 61.300 0.015 0.000 1.302 666 I CB 0.789 38.798 38.000 0.015 0.000 1.401 666 I HN 0.268 nan 8.210 nan 0.000 0.485 667 P HA 0.135 nan 4.420 nan 0.000 0.270 667 P C -0.546 176.758 177.300 0.006 0.000 1.223 667 P CA -0.097 63.010 63.100 0.011 0.000 0.785 667 P CB 0.736 32.441 31.700 0.009 0.000 0.923 668 I N -1.530 119.042 120.570 0.003 0.000 2.577 668 I HA 0.480 4.650 4.170 -0.000 0.000 0.305 668 I C -0.295 175.819 176.117 -0.005 0.000 0.986 668 I CA -0.885 60.413 61.300 -0.004 0.000 1.189 668 I CB 1.039 39.033 38.000 -0.009 0.000 1.355 668 I HN 0.162 nan 8.210 nan 0.000 0.476 669 C N 3.524 122.820 119.300 -0.008 0.000 2.534 669 C HA 0.655 5.115 4.460 -0.000 0.000 0.385 669 C C 1.222 176.208 174.990 -0.006 0.000 1.264 669 C CA 0.687 59.702 59.018 -0.004 0.000 2.342 669 C CB 0.037 27.774 27.740 -0.005 0.000 2.564 669 C HN 1.246 nan 8.230 nan 0.000 0.603 670 G N 1.619 110.421 108.800 0.002 0.000 2.256 670 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.272 670 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.272 670 G C 0.437 175.336 174.900 -0.002 0.000 1.076 670 G CA 0.365 45.469 45.100 0.008 0.000 0.882 670 G HN 0.976 nan 8.290 nan 0.000 0.497 671 V N -0.410 119.500 119.914 -0.006 0.000 2.490 671 V HA -0.111 4.009 4.120 -0.000 0.000 0.250 671 V C 2.501 178.575 176.094 -0.033 0.000 1.061 671 V CA 2.838 65.126 62.300 -0.020 0.000 1.064 671 V CB -0.140 31.674 31.823 -0.015 0.000 0.670 671 V HN 0.517 nan 8.190 nan 0.000 0.461 672 D N 0.123 120.514 120.400 -0.016 0.000 2.117 672 D HA -0.139 4.500 4.640 -0.000 0.000 0.197 672 D C 2.133 178.412 176.300 -0.034 0.000 0.987 672 D CA 1.525 55.510 54.000 -0.025 0.000 0.829 672 D CB -0.165 40.637 40.800 0.003 0.000 0.961 672 D HN 0.390 nan 8.370 nan 0.000 0.460 673 I N 1.270 121.849 120.570 0.014 0.000 2.179 673 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 673 I C 2.522 178.639 176.117 -0.001 0.000 1.088 673 I CA 0.821 62.157 61.300 0.061 0.000 1.357 673 I CB -1.391 36.664 38.000 0.093 0.000 1.051 673 I HN -0.108 nan 8.210 nan 0.000 0.409 674 A N 0.979 123.776 122.820 -0.039 0.000 1.902 674 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 674 A C 2.590 180.084 177.584 -0.148 0.000 1.181 674 A CA 2.079 54.073 52.037 -0.073 0.000 0.623 674 A CB -0.772 18.189 19.000 -0.065 0.000 0.818 674 A HN 0.434 nan 8.150 nan 0.000 0.443 675 A N 0.019 122.718 122.820 -0.200 0.000 1.877 675 A HA -0.085 4.234 4.320 -0.000 0.000 0.216 675 A C 2.119 179.380 177.584 -0.539 0.000 1.186 675 A CA 1.487 53.268 52.037 -0.428 0.000 0.620 675 A CB -0.641 18.175 19.000 -0.307 0.000 0.822 675 A HN 0.489 nan 8.150 nan 0.000 0.443 676 I N -0.169 120.237 120.570 -0.273 0.000 2.151 676 I HA -0.349 3.820 4.170 -0.000 0.000 0.243 676 I C 2.973 179.018 176.117 -0.119 0.000 1.080 676 I CA 1.257 62.436 61.300 -0.201 0.000 1.339 676 I CB -0.340 37.488 38.000 -0.288 0.000 1.039 676 I HN 0.387 nan 8.210 nan 0.000 0.409 677 A N 0.540 123.317 122.820 -0.072 0.000 1.898 677 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 677 A C 2.542 180.109 177.584 -0.028 0.000 1.181 677 A CA 1.772 53.812 52.037 0.005 0.000 0.620 677 A CB -0.811 18.212 19.000 0.037 0.000 0.819 677 A HN 0.440 nan 8.150 nan 0.000 0.442 678 A N -0.514 122.237 122.820 -0.115 0.000 1.877 678 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 678 A C 1.922 179.522 177.584 0.028 0.000 1.186 678 A CA 1.698 53.684 52.037 -0.084 0.000 0.620 678 A CB -1.100 17.805 19.000 -0.160 0.000 0.822 678 A HN 0.763 nan 8.150 nan 0.000 0.443 679 H N -1.243 117.807 119.070 -0.034 0.000 2.421 679 H HA -0.102 4.453 4.556 -0.000 0.000 0.298 679 H C 2.101 177.413 175.328 -0.027 0.000 1.087 679 H CA 0.935 56.960 56.048 -0.037 0.000 1.330 679 H CB 0.072 29.803 29.762 -0.051 0.000 1.388 679 H HN 0.723 nan 8.280 nan 0.000 0.526 680 E N 1.308 121.566 120.200 0.097 0.000 2.171 680 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 680 E C 1.219 177.849 176.600 0.051 0.000 0.997 680 E CA 1.194 57.630 56.400 0.061 0.000 0.810 680 E CB 0.159 29.896 29.700 0.061 0.000 0.738 680 E HN 0.602 nan 8.360 nan 0.000 0.467 681 Q N -1.233 118.597 119.800 0.050 0.000 2.188 681 Q HA 0.181 4.521 4.340 -0.000 0.000 0.212 681 Q C 0.461 176.479 176.000 0.031 0.000 0.846 681 Q CA 0.324 56.149 55.803 0.036 0.000 0.989 681 Q CB 1.454 30.210 28.738 0.031 0.000 1.114 681 Q HN 0.412 nan 8.270 nan 0.000 0.488 682 G N 1.495 110.320 108.800 0.042 0.000 2.176 682 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.252 682 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.252 682 G C -0.149 174.767 174.900 0.026 0.000 1.024 682 G CA 0.109 45.223 45.100 0.023 0.000 0.755 682 G HN 0.263 nan 8.290 nan 0.000 0.507 683 L N 0.674 121.933 121.223 0.060 0.000 2.334 683 L HA 0.599 4.939 4.340 -0.000 0.000 0.273 683 L C -1.866 175.052 176.870 0.080 0.000 1.013 683 L CA -2.640 52.219 54.840 0.031 0.000 0.816 683 L CB 2.170 44.226 42.059 -0.005 0.000 1.278 683 L HN -0.103 nan 8.230 nan 0.000 0.431 684 P HA 0.137 nan 4.420 nan 0.000 0.278 684 P C -0.966 176.296 177.300 -0.063 0.000 1.238 684 P CA -0.498 62.619 63.100 0.028 0.000 0.794 684 P CB 1.308 32.987 31.700 -0.035 0.000 0.955 685 L N 4.061 125.255 121.223 -0.047 0.000 2.276 685 L HA 0.345 4.684 4.340 -0.000 0.000 0.286 685 L C -0.531 176.269 176.870 -0.117 0.000 1.061 685 L CA -0.252 54.514 54.840 -0.124 0.000 0.807 685 L CB -0.088 41.885 42.059 -0.143 0.000 1.177 685 L HN 0.164 nan 8.230 nan 0.000 0.429 686 I N 4.877 125.338 120.570 -0.182 0.000 2.441 686 I HA 0.849 5.019 4.170 -0.000 0.000 0.295 686 I C 0.593 176.710 176.117 -0.000 0.000 0.994 686 I CA -0.399 60.827 61.300 -0.123 0.000 1.144 686 I CB 0.670 38.499 38.000 -0.284 0.000 1.314 686 I HN 0.736 nan 8.210 nan 0.000 0.445 687 G N 4.559 113.382 108.800 0.037 0.000 2.349 687 G HA2 0.121 4.081 3.960 -0.000 0.000 0.294 687 G HA3 0.121 4.081 3.960 -0.000 0.000 0.294 687 G C -1.426 173.500 174.900 0.043 0.000 1.380 687 G CA -0.759 44.374 45.100 0.054 0.000 0.811 687 G HN 0.614 nan 8.290 nan 0.000 0.519 688 N N 0.609 119.332 118.700 0.037 0.000 3.114 688 N HA 0.352 5.092 4.740 -0.000 0.000 0.289 688 N C -0.334 175.188 175.510 0.019 0.000 1.519 688 N CA -0.118 52.949 53.050 0.028 0.000 1.026 688 N CB 0.003 38.506 38.487 0.027 0.000 1.306 688 N HN 0.739 nan 8.380 nan 0.000 0.495 689 Q N -0.304 119.505 119.800 0.015 0.000 2.903 689 Q HA 0.329 4.669 4.340 -0.000 0.000 0.277 689 Q C -3.326 172.679 176.000 0.009 0.000 0.933 689 Q CA -1.449 54.360 55.803 0.011 0.000 0.822 689 Q CB 0.572 29.315 28.738 0.009 0.000 1.693 689 Q HN 0.040 nan 8.270 nan 0.000 0.447 690 P HA 0.192 nan 4.420 nan 0.000 0.268 690 P C 0.672 177.976 177.300 0.006 0.000 1.208 690 P CA 1.837 64.942 63.100 0.008 0.000 0.777 690 P CB 0.468 32.172 31.700 0.007 0.000 0.875 691 G N -0.010 108.794 108.800 0.007 0.000 2.232 691 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.226 691 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.226 691 G C 0.163 175.065 174.900 0.002 0.000 0.996 691 G CA 0.113 45.216 45.100 0.006 0.000 0.626 691 G HN 0.694 nan 8.290 nan 0.000 0.509 692 V N -1.593 118.322 119.914 0.001 0.000 3.083 692 V HA 0.642 4.762 4.120 -0.000 0.000 0.306 692 V C 1.217 177.322 176.094 0.018 0.000 1.077 692 V CA 0.414 62.712 62.300 -0.005 0.000 1.073 692 V CB 1.239 33.057 31.823 -0.009 0.000 1.081 692 V HN 0.050 nan 8.190 nan 0.000 0.474 693 D N 0.717 121.134 120.400 0.027 0.000 2.162 693 D HA 0.043 4.683 4.640 -0.000 0.000 0.203 693 D C 0.338 176.643 176.300 0.008 0.000 0.967 693 D CA 1.484 55.506 54.000 0.036 0.000 0.840 693 D CB 0.463 41.301 40.800 0.064 0.000 0.972 693 D HN 0.812 nan 8.370 nan 0.000 0.482 694 E N 0.418 120.615 120.200 -0.004 0.000 2.263 694 E HA 0.205 4.555 4.350 -0.000 0.000 0.268 694 E C -1.013 175.593 176.600 0.011 0.000 0.884 694 E CA -0.380 56.020 56.400 0.001 0.000 0.766 694 E CB 2.327 32.023 29.700 -0.007 0.000 1.196 694 E HN -0.035 nan 8.360 nan 0.000 0.416 695 E N 1.744 121.956 120.200 0.019 0.000 2.289 695 E HA 0.267 4.617 4.350 -0.000 0.000 0.278 695 E C -0.484 176.141 176.600 0.042 0.000 1.032 695 E CA -0.570 55.846 56.400 0.027 0.000 0.854 695 E CB 1.415 31.128 29.700 0.022 0.000 1.046 695 E HN 0.239 nan 8.360 nan 0.000 0.409 696 V N 1.433 121.379 119.914 0.054 0.000 2.378 696 V HA 0.361 4.480 4.120 -0.000 0.000 0.288 696 V C 0.702 176.825 176.094 0.048 0.000 1.016 696 V CA -0.941 61.398 62.300 0.065 0.000 0.840 696 V CB 1.542 33.426 31.823 0.102 0.000 0.994 696 V HN 0.536 nan 8.190 nan 0.000 0.431 697 R N 3.994 124.516 120.500 0.036 0.000 2.189 697 R HA 0.093 4.433 4.340 -0.000 0.000 0.218 697 R C 0.492 176.801 176.300 0.016 0.000 1.074 697 R CA 1.703 57.816 56.100 0.022 0.000 0.991 697 R CB -0.445 29.864 30.300 0.015 0.000 0.883 697 R HN 1.057 nan 8.270 nan 0.000 0.457 698 N N -4.470 114.239 118.700 0.016 0.000 2.934 698 N HA 0.044 4.784 4.740 -0.000 0.000 0.253 698 N C 0.184 175.692 175.510 -0.004 0.000 1.466 698 N CA -0.151 52.898 53.050 -0.000 0.000 0.858 698 N CB 0.542 39.023 38.487 -0.011 0.000 1.459 698 N HN -0.130 nan 8.380 nan 0.000 0.532 699 T N -3.586 110.947 114.554 -0.034 0.000 2.915 699 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 699 T C 1.657 176.330 174.700 -0.045 0.000 1.071 699 T CA 1.655 63.718 62.100 -0.060 0.000 1.132 699 T CB -0.591 68.204 68.868 -0.121 0.000 0.878 699 T HN 0.525 nan 8.240 nan 0.000 0.479 700 S N 0.982 116.664 115.700 -0.031 0.000 2.383 700 S HA 0.055 4.525 4.470 -0.000 0.000 0.227 700 S C 2.021 176.640 174.600 0.031 0.000 1.026 700 S CA 0.724 58.916 58.200 -0.014 0.000 0.981 700 S CB -0.629 62.556 63.200 -0.026 0.000 0.818 700 S HN 0.591 nan 8.310 nan 0.000 0.472 701 L N 1.221 122.469 121.223 0.042 0.000 2.093 701 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 701 L C 3.057 180.005 176.870 0.130 0.000 1.085 701 L CA 1.085 55.984 54.840 0.098 0.000 0.755 701 L CB -0.729 41.376 42.059 0.076 0.000 0.904 701 L HN 0.434 nan 8.230 nan 0.000 0.435 702 A N 0.261 123.139 122.820 0.097 0.000 1.883 702 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 702 A C 2.557 180.198 177.584 0.094 0.000 1.186 702 A CA 1.865 53.984 52.037 0.137 0.000 0.624 702 A CB -0.795 18.265 19.000 0.099 0.000 0.822 702 A HN 0.393 nan 8.150 nan 0.000 0.444 703 A N -1.412 121.422 122.820 0.024 0.000 1.940 703 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 703 A C 2.118 179.749 177.584 0.078 0.000 1.176 703 A CA 1.785 53.831 52.037 0.015 0.000 0.631 703 A CB -0.960 18.035 19.000 -0.009 0.000 0.814 703 A HN 0.800 nan 8.150 nan 0.000 0.446 704 H N -0.984 118.095 119.070 0.016 0.000 2.357 704 H HA -0.095 4.461 4.556 -0.000 0.000 0.301 704 H C 2.025 177.377 175.328 0.040 0.000 1.082 704 H CA 1.652 57.713 56.048 0.021 0.000 1.342 704 H CB -0.036 29.735 29.762 0.015 0.000 1.389 704 H HN 0.367 nan 8.280 nan 0.000 0.511 705 L N 1.369 122.584 121.223 -0.015 0.000 2.083 705 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 705 L C 2.367 179.240 176.870 0.004 0.000 1.083 705 L CA 1.207 56.028 54.840 -0.032 0.000 0.752 705 L CB -0.717 41.382 42.059 0.067 0.000 0.899 705 L HN 0.311 nan 8.230 nan 0.000 0.433 706 I N -0.683 119.932 120.570 0.075 0.000 2.163 706 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 706 I C 2.440 178.562 176.117 0.009 0.000 1.085 706 I CA 1.129 62.480 61.300 0.084 0.000 1.347 706 I CB -0.443 37.611 38.000 0.090 0.000 1.044 706 I HN 0.387 nan 8.210 nan 0.000 0.408 707 Q N 0.170 119.951 119.800 -0.032 0.000 2.079 707 Q HA -0.160 4.179 4.340 -0.000 0.000 0.200 707 Q C 2.290 178.236 176.000 -0.089 0.000 0.974 707 Q CA 2.219 57.994 55.803 -0.047 0.000 0.840 707 Q CB -1.119 27.605 28.738 -0.023 0.000 0.898 707 Q HN 0.633 nan 8.270 nan 0.000 0.430 708 T N -3.188 111.256 114.554 -0.185 0.000 3.023 708 T HA 0.232 4.582 4.350 -0.000 0.000 0.266 708 T C 1.597 176.246 174.700 -0.085 0.000 1.093 708 T CA 1.214 63.218 62.100 -0.161 0.000 1.129 708 T CB 0.117 68.832 68.868 -0.254 0.000 0.899 708 T HN 0.457 nan 8.240 nan 0.000 0.491 709 G N 1.341 110.103 108.800 -0.062 0.000 2.498 709 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.229 709 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.229 709 G C 0.476 175.356 174.900 -0.032 0.000 1.156 709 G CA 0.919 46.001 45.100 -0.030 0.000 0.680 709 G HN 1.396 nan 8.290 nan 0.000 0.512 710 T N -2.044 112.483 114.554 -0.044 0.000 2.838 710 T HA 0.685 5.035 4.350 -0.000 0.000 0.292 710 T C -0.448 174.229 174.700 -0.038 0.000 1.113 710 T CA -0.153 61.926 62.100 -0.035 0.000 1.008 710 T CB 2.260 71.112 68.868 -0.026 0.000 1.259 710 T HN 1.237 nan 8.240 nan 0.000 0.520 711 L N 2.373 123.583 121.223 -0.021 0.000 2.418 711 L HA 0.431 4.771 4.340 -0.000 0.000 0.274 711 L C -2.249 174.619 176.870 -0.002 0.000 1.135 711 L CA -1.141 53.695 54.840 -0.007 0.000 0.870 711 L CB -0.386 41.675 42.059 0.002 0.000 1.154 711 L HN 0.521 nan 8.230 nan 0.000 0.462 712 P HA 0.057 nan 4.420 nan 0.000 0.266 712 P C -1.075 176.235 177.300 0.017 0.000 1.193 712 P CA -0.150 62.961 63.100 0.019 0.000 0.770 712 P CB 0.519 32.247 31.700 0.047 0.000 0.836 713 V N 3.480 123.402 119.914 0.012 0.000 2.532 713 V HA 0.233 4.353 4.120 -0.000 0.000 0.295 713 V C 0.211 176.312 176.094 0.011 0.000 1.041 713 V CA -0.431 61.874 62.300 0.009 0.000 0.926 713 V CB 1.409 33.234 31.823 0.004 0.000 0.992 713 V HN 0.466 nan 8.190 nan 0.000 0.457 714 Q N 3.650 123.456 119.800 0.009 0.000 2.325 714 Q HA 0.568 4.907 4.340 -0.000 0.000 0.262 714 Q C -0.632 175.371 176.000 0.005 0.000 0.968 714 Q CA -0.513 55.295 55.803 0.009 0.000 0.877 714 Q CB 2.436 31.179 28.738 0.009 0.000 1.253 714 Q HN 0.529 nan 8.270 nan 0.000 0.448 715 R N 1.318 121.821 120.500 0.005 0.000 2.439 715 R HA 0.604 4.944 4.340 -0.000 0.000 0.310 715 R C -0.925 175.377 176.300 0.003 0.000 0.955 715 R CA -0.090 56.012 56.100 0.003 0.000 0.853 715 R CB 1.347 31.649 30.300 0.002 0.000 1.171 715 R HN 0.743 nan 8.270 nan 0.000 0.449 716 A N 0.000 122.821 122.820 0.002 0.000 2.254 716 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 716 A CA 0.000 52.038 52.037 0.002 0.000 0.836 716 A CB 0.000 19.001 19.000 0.002 0.000 0.831 716 A HN 0.000 nan 8.150 nan 0.000 0.486