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_F 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 0.001 0.000 0.244 514 G C 0.000 174.936 174.900 0.060 0.000 0.946 514 G CA 0.000 45.120 45.100 0.033 0.000 0.502 515 K N 0.789 121.229 120.400 0.067 0.000 2.130 515 K HA 0.542 4.862 4.320 0.001 0.000 0.268 515 K C -0.647 176.034 176.600 0.134 0.000 0.983 515 K CA -1.186 55.164 56.287 0.104 0.000 0.893 515 K CB 1.767 34.319 32.500 0.085 0.000 1.066 515 K HN 0.027 nan 8.250 nan 0.000 0.450 516 F N 2.180 122.167 119.950 0.062 0.000 2.629 516 F HA 0.052 4.580 4.527 0.001 0.000 0.377 516 F C -0.038 175.814 175.800 0.087 0.000 1.101 516 F CA 1.012 59.066 58.000 0.089 0.000 1.301 516 F CB 0.628 39.675 39.000 0.079 0.000 1.062 516 F HN 0.592 nan 8.300 nan 0.000 0.583 517 S N 6.112 121.259 115.700 -0.921 0.000 2.721 517 S HA 0.280 4.751 4.470 0.001 0.000 0.264 517 S C 0.595 174.691 174.600 -0.840 0.000 1.161 517 S CA -0.833 56.999 58.200 -0.613 0.000 1.113 517 S CB 0.789 63.856 63.200 -0.221 0.000 1.079 517 S HN 0.920 nan 8.310 nan 0.000 0.479 518 R N 3.735 123.778 120.500 -0.761 0.000 2.096 518 R HA 0.010 4.351 4.340 0.001 0.000 0.235 518 R C 2.114 178.248 176.300 -0.276 0.000 1.127 518 R CA 2.277 58.142 56.100 -0.391 0.000 0.968 518 R CB -0.455 29.828 30.300 -0.029 0.000 0.861 518 R HN 0.684 nan 8.270 nan 0.000 0.440 519 A N 0.760 123.457 122.820 -0.205 0.000 1.873 519 A HA -0.125 4.195 4.320 0.001 0.000 0.215 519 A C 2.174 179.659 177.584 -0.165 0.000 1.186 519 A CA 1.242 53.194 52.037 -0.143 0.000 0.616 519 A CB -0.727 18.220 19.000 -0.088 0.000 0.823 519 A HN 0.398 nan 8.150 nan 0.000 0.442 520 L N -0.297 120.827 121.223 -0.165 0.000 1.971 520 L HA -0.276 4.065 4.340 0.001 0.000 0.215 520 L C 2.670 179.349 176.870 -0.318 0.000 1.072 520 L CA 2.596 57.368 54.840 -0.113 0.000 0.758 520 L CB -0.512 41.568 42.059 0.036 0.000 0.889 520 L HN 0.587 nan 8.230 nan 0.000 0.433 521 K N -0.207 119.782 120.400 -0.686 0.000 2.107 521 K HA -0.269 4.052 4.320 0.001 0.000 0.211 521 K C 1.710 177.868 176.600 -0.737 0.000 1.049 521 K CA 2.230 57.677 56.287 -1.400 0.000 0.927 521 K CB -0.072 31.818 32.500 -1.017 0.000 0.714 521 K HN 0.359 nan 8.250 nan 0.000 0.452 522 N N 0.260 118.723 118.700 -0.395 0.000 2.300 522 N HA -0.048 4.693 4.740 0.001 0.000 0.179 522 N C 1.698 177.107 175.510 -0.169 0.000 1.016 522 N CA 0.772 53.684 53.050 -0.229 0.000 0.876 522 N CB -0.069 38.331 38.487 -0.145 0.000 0.979 522 N HN 0.236 nan 8.380 nan 0.000 0.432 523 R N 0.529 120.936 120.500 -0.155 0.000 2.070 523 R HA 0.040 4.380 4.340 0.001 0.000 0.232 523 R C 2.179 178.449 176.300 -0.050 0.000 1.138 523 R CA 0.936 56.989 56.100 -0.079 0.000 0.936 523 R CB -0.361 29.911 30.300 -0.046 0.000 0.839 523 R HN 0.180 nan 8.270 nan 0.000 0.429 524 L N 0.344 121.533 121.223 -0.057 0.000 2.027 524 L HA -0.145 4.195 4.340 0.001 0.000 0.206 524 L C 2.170 179.059 176.870 0.031 0.000 1.074 524 L CA 1.421 56.290 54.840 0.049 0.000 0.745 524 L CB -0.511 41.662 42.059 0.189 0.000 0.898 524 L HN 0.276 nan 8.230 nan 0.000 0.433 525 E N 0.123 120.272 120.200 -0.086 0.000 2.268 525 E HA -0.154 4.197 4.350 0.001 0.000 0.195 525 E C 2.166 178.757 176.600 -0.016 0.000 0.995 525 E CA 1.209 57.575 56.400 -0.056 0.000 0.836 525 E CB 0.019 29.629 29.700 -0.149 0.000 0.763 525 E HN 0.499 nan 8.360 nan 0.000 0.491 526 S N 0.249 115.931 115.700 -0.029 0.000 2.507 526 S HA -0.024 4.447 4.470 0.001 0.000 0.235 526 S C 1.837 176.448 174.600 0.019 0.000 0.988 526 S CA 0.724 58.917 58.200 -0.011 0.000 0.944 526 S CB 0.172 63.355 63.200 -0.027 0.000 0.762 526 S HN 0.236 nan 8.310 nan 0.000 0.526 527 A N 1.188 124.037 122.820 0.049 0.000 2.308 527 A HA 0.293 4.613 4.320 0.001 0.000 0.217 527 A C 0.652 178.363 177.584 0.212 0.000 1.216 527 A CA -0.549 51.535 52.037 0.077 0.000 0.864 527 A CB -0.454 18.581 19.000 0.059 0.000 0.902 527 A HN 0.616 nan 8.150 nan 0.000 0.499 528 N N 0.093 118.903 118.700 0.182 0.000 2.395 528 N HA 0.323 5.063 4.740 0.001 0.000 0.246 528 N C -0.671 174.988 175.510 0.249 0.000 1.246 528 N CA 1.080 54.246 53.050 0.192 0.000 0.879 528 N CB 0.186 38.718 38.487 0.075 0.000 1.098 528 N HN 0.601 nan 8.380 nan 0.000 0.444 529 Y N -2.638 117.679 120.300 0.029 0.000 2.689 529 Y HA 0.280 4.830 4.550 0.001 0.000 0.333 529 Y C -0.844 175.067 175.900 0.018 0.000 1.208 529 Y CA -1.240 56.870 58.100 0.016 0.000 1.055 529 Y CB 0.779 39.245 38.460 0.011 0.000 1.304 529 Y HN 0.540 nan 8.280 nan 0.000 0.455 530 E N 0.921 121.181 120.200 0.099 0.000 2.222 530 E HA -0.233 4.117 4.350 0.001 0.000 0.189 530 E C -0.557 175.999 176.600 -0.073 0.000 1.415 530 E CA 1.049 57.454 56.400 0.009 0.000 0.689 530 E CB -0.353 29.345 29.700 -0.003 0.000 1.107 530 E HN 0.606 nan 8.360 nan 0.000 0.350 531 E N 1.028 121.206 120.200 -0.037 0.000 2.343 531 E HA 0.377 4.728 4.350 0.001 0.000 0.269 531 E C -0.781 175.800 176.600 -0.031 0.000 1.047 531 E CA -0.295 56.078 56.400 -0.045 0.000 0.874 531 E CB 1.741 31.424 29.700 -0.027 0.000 1.033 531 E HN 0.071 nan 8.360 nan 0.000 0.409 532 V N 2.530 122.421 119.914 -0.039 0.000 3.046 532 V HA 0.308 4.428 4.120 0.001 0.000 0.316 532 V C -1.051 175.024 176.094 -0.031 0.000 1.104 532 V CA -0.754 61.527 62.300 -0.031 0.000 1.006 532 V CB 2.104 33.906 31.823 -0.036 0.000 1.058 532 V HN 0.879 nan 8.190 nan 0.000 0.440 533 E N 3.050 123.235 120.200 -0.025 0.000 2.092 533 E HA 0.484 4.835 4.350 0.001 0.000 0.271 533 E C -1.232 175.348 176.600 -0.033 0.000 0.919 533 E CA -0.288 56.097 56.400 -0.024 0.000 0.760 533 E CB 0.923 30.615 29.700 -0.013 0.000 1.106 533 E HN 0.591 nan 8.360 nan 0.000 0.408 534 L N 6.429 127.622 121.223 -0.050 0.000 2.357 534 L HA 0.511 4.852 4.340 0.001 0.000 0.273 534 L C -1.851 174.996 176.870 -0.037 0.000 1.080 534 L CA -2.207 52.595 54.840 -0.064 0.000 0.803 534 L CB 1.035 43.021 42.059 -0.121 0.000 1.174 534 L HN 0.517 nan 8.230 nan 0.000 0.443 535 P HA 0.199 nan 4.420 nan 0.000 0.274 535 P C -2.638 174.656 177.300 -0.011 0.000 1.237 535 P CA -1.689 61.406 63.100 -0.009 0.000 0.793 535 P CB -0.304 31.399 31.700 0.005 0.000 0.977 536 P HA 0.191 nan 4.420 nan 0.000 0.264 536 P C -2.227 175.081 177.300 0.013 0.000 1.193 536 P CA -0.597 62.505 63.100 0.004 0.000 0.763 536 P CB -1.199 30.507 31.700 0.011 0.000 0.810 537 P HA 0.042 nan 4.420 nan 0.000 0.271 537 P C 0.877 178.208 177.300 0.052 0.000 1.216 537 P CA -0.096 63.025 63.100 0.035 0.000 0.776 537 P CB 0.439 32.160 31.700 0.035 0.000 0.881 538 S N 2.295 118.036 115.700 0.068 0.000 2.383 538 S HA -0.177 4.294 4.470 0.001 0.000 0.229 538 S C 0.649 175.291 174.600 0.070 0.000 1.030 538 S CA 1.098 59.337 58.200 0.065 0.000 1.002 538 S CB -0.769 62.473 63.200 0.070 0.000 0.829 538 S HN 0.679 nan 8.310 nan 0.000 0.467 539 K N -0.920 119.536 120.400 0.093 0.000 2.469 539 K HA 0.785 5.105 4.320 0.001 0.000 0.268 539 K C -0.509 176.147 176.600 0.093 0.000 1.027 539 K CA -0.838 55.502 56.287 0.088 0.000 0.893 539 K CB 1.429 33.985 32.500 0.094 0.000 1.460 539 K HN 0.241 nan 8.250 nan 0.000 0.449 540 G N -0.207 108.631 108.800 0.065 0.000 2.442 540 G HA2 0.441 4.401 3.960 0.001 0.000 0.296 540 G HA3 0.441 4.401 3.960 0.001 0.000 0.296 540 G C -2.168 172.754 174.900 0.037 0.000 1.564 540 G CA -0.488 44.643 45.100 0.051 0.000 0.828 540 G HN 0.550 nan 8.290 nan 0.000 0.571 541 V N 1.199 121.128 119.914 0.026 0.000 2.876 541 V HA 0.839 4.959 4.120 0.001 0.000 0.312 541 V C -0.893 175.259 176.094 0.097 0.000 1.085 541 V CA -0.984 61.352 62.300 0.061 0.000 0.945 541 V CB 1.882 33.685 31.823 -0.033 0.000 1.017 541 V HN 0.706 nan 8.190 nan 0.000 0.428 542 I N 5.472 126.148 120.570 0.177 0.000 2.465 542 I HA 0.682 4.852 4.170 0.001 0.000 0.291 542 I C -0.803 175.405 176.117 0.152 0.000 1.014 542 I CA -0.737 60.640 61.300 0.128 0.000 1.093 542 I CB 2.022 40.075 38.000 0.088 0.000 1.267 542 I HN 0.319 nan 8.210 nan 0.000 0.431 543 V N 6.332 126.301 119.914 0.092 0.000 3.040 543 V HA 0.592 4.712 4.120 0.001 0.000 0.312 543 V C -2.517 173.598 176.094 0.034 0.000 1.115 543 V CA -1.648 60.698 62.300 0.077 0.000 0.998 543 V CB 2.569 34.434 31.823 0.070 0.000 1.042 543 V HN 0.563 nan 8.190 nan 0.000 0.433 544 P HA 0.603 nan 4.420 nan 0.000 0.290 544 P C -1.538 175.737 177.300 -0.042 0.000 1.283 544 P CA -0.672 62.424 63.100 -0.007 0.000 0.869 544 P CB 2.062 33.749 31.700 -0.022 0.000 1.100 545 V N 1.983 121.853 119.914 -0.073 0.000 2.656 545 V HA 0.338 4.459 4.120 0.001 0.000 0.307 545 V C 0.084 175.968 176.094 -0.350 0.000 1.051 545 V CA -0.876 61.288 62.300 -0.227 0.000 0.893 545 V CB 2.341 33.980 31.823 -0.306 0.000 0.999 545 V HN 0.253 nan 8.190 nan 0.000 0.426 546 V N 4.223 123.904 119.914 -0.388 0.000 2.481 546 V HA 0.483 4.604 4.120 0.001 0.000 0.286 546 V C -0.368 175.376 176.094 -0.583 0.000 1.042 546 V CA -0.485 61.600 62.300 -0.357 0.000 0.928 546 V CB 1.302 33.020 31.823 -0.174 0.000 0.986 546 V HN 0.835 nan 8.190 nan 0.000 0.462 547 H N 2.343 121.117 119.070 -0.493 0.000 2.495 547 H HA 0.635 5.191 4.556 0.001 0.000 0.348 547 H C -0.287 174.799 175.328 -0.403 0.000 1.113 547 H CA -0.296 55.403 56.048 -0.583 0.000 1.195 547 H CB 2.369 31.438 29.762 -1.155 0.000 1.521 547 H HN 0.633 nan 8.280 nan 0.000 0.509 548 T N 1.462 115.960 114.554 -0.094 0.000 2.816 548 T HA 0.512 4.863 4.350 0.001 0.000 0.299 548 T C -1.537 173.171 174.700 0.014 0.000 1.230 548 T CA -0.601 61.483 62.100 -0.027 0.000 1.007 548 T CB 1.918 70.763 68.868 -0.039 0.000 1.289 548 T HN 0.342 nan 8.240 nan 0.000 0.508 549 V N 2.923 122.855 119.914 0.030 0.000 3.077 549 V HA 0.509 4.629 4.120 0.001 0.000 0.299 549 V C 0.544 176.654 176.094 0.027 0.000 1.276 549 V CA -0.613 61.708 62.300 0.035 0.000 0.993 549 V CB 2.209 34.071 31.823 0.066 0.000 1.076 549 V HN 0.967 nan 8.190 nan 0.000 0.434 550 K N 2.192 122.604 120.400 0.020 0.000 2.147 550 K HA -0.083 4.237 4.320 0.001 0.000 0.205 550 K C 1.816 178.427 176.600 0.019 0.000 1.049 550 K CA 2.169 58.465 56.287 0.015 0.000 0.936 550 K CB -0.067 32.441 32.500 0.013 0.000 0.722 550 K HN 0.883 nan 8.250 nan 0.000 0.446 551 S N -1.150 114.566 115.700 0.026 0.000 2.603 551 S HA 0.158 4.629 4.470 0.001 0.000 0.220 551 S C 0.638 175.253 174.600 0.024 0.000 0.967 551 S CA 0.115 58.329 58.200 0.024 0.000 0.920 551 S CB 0.420 63.637 63.200 0.029 0.000 0.773 551 S HN 0.197 nan 8.310 nan 0.000 0.529 552 A N 2.435 125.272 122.820 0.028 0.000 3.204 552 A HA 0.574 4.895 4.320 0.001 0.000 0.327 552 A C -1.228 176.369 177.584 0.022 0.000 0.998 552 A CA -1.356 50.697 52.037 0.026 0.000 0.891 552 A CB 0.639 19.662 19.000 0.039 0.000 1.061 552 A HN 0.354 nan 8.150 nan 0.000 0.478 553 P HA -0.173 nan 4.420 nan 0.000 0.215 553 P C 1.694 179.002 177.300 0.014 0.000 1.157 553 P CA 2.123 65.231 63.100 0.014 0.000 0.868 553 P CB -0.009 31.698 31.700 0.011 0.000 0.788 554 G N -0.291 108.518 108.800 0.015 0.000 2.470 554 G HA2 -0.151 3.809 3.960 0.001 0.000 0.220 554 G HA3 -0.151 3.809 3.960 0.001 0.000 0.220 554 G C 0.527 175.440 174.900 0.021 0.000 1.121 554 G CA 0.438 45.548 45.100 0.017 0.000 0.766 554 G HN 0.381 nan 8.290 nan 0.000 0.553 555 E N -0.739 119.473 120.200 0.021 0.000 2.212 555 E HA 0.695 5.045 4.350 0.001 0.000 0.270 555 E C -0.407 176.215 176.600 0.037 0.000 0.956 555 E CA -0.595 55.819 56.400 0.023 0.000 0.825 555 E CB 2.152 31.859 29.700 0.012 0.000 1.167 555 E HN 0.183 nan 8.360 nan 0.000 0.400 556 A N 1.585 124.435 122.820 0.049 0.000 2.587 556 A HA 0.787 5.107 4.320 0.001 0.000 0.293 556 A C -1.586 176.081 177.584 0.139 0.000 1.087 556 A CA -0.760 51.309 52.037 0.053 0.000 0.692 556 A CB 0.849 19.866 19.000 0.028 0.000 1.291 556 A HN 0.591 nan 8.150 nan 0.000 0.407 557 F N -1.041 118.945 119.950 0.060 0.000 2.715 557 F HA 0.923 5.450 4.527 0.001 0.000 0.318 557 F C 0.108 176.071 175.800 0.272 0.000 1.141 557 F CA -0.525 57.555 58.000 0.135 0.000 0.950 557 F CB 1.115 40.103 39.000 -0.019 0.000 1.374 557 F HN 0.961 nan 8.300 nan 0.000 0.477 558 G N -0.264 108.800 108.800 0.440 0.000 2.600 558 G HA2 0.702 4.663 3.960 0.001 0.000 0.303 558 G HA3 0.702 4.663 3.960 0.001 0.000 0.303 558 G C -1.522 173.624 174.900 0.411 0.000 1.253 558 G CA -0.396 44.879 45.100 0.290 0.000 0.974 558 G HN 1.355 nan 8.290 nan 0.000 0.483 559 S N -1.340 114.552 115.700 0.319 0.000 2.800 559 S HA 0.748 5.219 4.470 0.001 0.000 0.293 559 S C -1.426 173.268 174.600 0.156 0.000 1.209 559 S CA -0.857 57.507 58.200 0.273 0.000 0.884 559 S CB 0.991 64.399 63.200 0.347 0.000 1.244 559 S HN 0.632 nan 8.310 nan 0.000 0.540 560 L N 0.703 122.000 121.223 0.124 0.000 2.381 560 L HA 0.856 5.196 4.340 0.001 0.000 0.268 560 L C -0.517 176.395 176.870 0.069 0.000 0.997 560 L CA -1.023 53.859 54.840 0.071 0.000 0.818 560 L CB 2.016 44.105 42.059 0.049 0.000 1.310 560 L HN 1.006 nan 8.230 nan 0.000 0.416 561 A N 3.647 126.498 122.820 0.052 0.000 2.343 561 A HA 0.691 5.012 4.320 0.001 0.000 0.316 561 A C -1.058 176.553 177.584 0.045 0.000 1.104 561 A CA -0.428 51.638 52.037 0.047 0.000 0.768 561 A CB 1.480 20.504 19.000 0.039 0.000 1.213 561 A HN 0.711 nan 8.150 nan 0.000 0.456 562 I N 3.204 123.798 120.570 0.040 0.000 2.392 562 I HA 0.531 4.702 4.170 0.001 0.000 0.295 562 I C -1.055 175.088 176.117 0.044 0.000 0.985 562 I CA -1.080 60.244 61.300 0.040 0.000 1.221 562 I CB 0.885 38.903 38.000 0.029 0.000 1.366 562 I HN 0.561 nan 8.210 nan 0.000 0.467 563 I N 8.744 129.339 120.570 0.043 0.000 2.355 563 I HA 0.381 4.551 4.170 0.001 0.000 0.288 563 I C -0.293 175.874 176.117 0.083 0.000 0.999 563 I CA -0.562 60.769 61.300 0.053 0.000 1.163 563 I CB 1.175 39.166 38.000 -0.015 0.000 1.316 563 I HN 0.464 nan 8.210 nan 0.000 0.454 564 I N 4.355 125.039 120.570 0.191 0.000 2.892 564 I HA 0.710 4.880 4.170 0.001 0.000 0.306 564 I C -2.833 173.580 176.117 0.493 0.000 1.078 564 I CA -2.876 58.573 61.300 0.247 0.000 1.032 564 I CB 2.047 40.106 38.000 0.098 0.000 1.229 564 I HN 0.154 nan 8.210 nan 0.000 0.435 565 P HA 0.381 nan 4.420 nan 0.000 0.271 565 P C 0.062 177.543 177.300 0.301 0.000 1.216 565 P CA 0.697 63.996 63.100 0.332 0.000 0.771 565 P CB 0.726 32.559 31.700 0.221 0.000 0.864 566 G N 2.203 111.068 108.800 0.109 0.000 2.663 566 G HA2 -0.131 3.830 3.960 0.001 0.000 0.686 566 G HA3 -0.131 3.830 3.960 0.001 0.000 0.686 566 G C -1.240 173.667 174.900 0.010 0.000 1.288 566 G CA -0.852 44.261 45.100 0.023 0.000 0.836 566 G HN 0.484 nan 8.290 nan 0.000 0.584 567 E N 0.258 120.312 120.200 -0.244 0.000 2.046 567 E HA 0.444 4.795 4.350 0.001 0.000 0.279 567 E C -0.917 175.368 176.600 -0.525 0.000 0.989 567 E CA -0.256 56.046 56.400 -0.163 0.000 0.798 567 E CB 0.641 30.334 29.700 -0.011 0.000 1.086 567 E HN 0.429 nan 8.360 nan 0.000 0.399 568 Y N 3.676 123.893 120.300 -0.139 0.000 2.602 568 Y HA 0.185 4.736 4.550 0.001 0.000 0.373 568 Y C -1.649 174.075 175.900 -0.293 0.000 0.960 568 Y CA -1.851 56.147 58.100 -0.171 0.000 1.281 568 Y CB 0.484 38.908 38.460 -0.059 0.000 1.308 568 Y HN 0.536 nan 8.280 nan 0.000 0.595 569 P HA -0.158 nan 4.420 nan 0.000 0.221 569 P C 1.319 178.454 177.300 -0.274 0.000 1.155 569 P CA 1.290 64.045 63.100 -0.576 0.000 0.812 569 P CB 0.427 31.328 31.700 -1.331 0.000 0.801 570 E N 1.142 121.207 120.200 -0.224 0.000 2.233 570 E HA -0.187 4.164 4.350 0.001 0.000 0.199 570 E C 1.690 178.262 176.600 -0.045 0.000 1.004 570 E CA 1.141 57.478 56.400 -0.104 0.000 0.819 570 E CB -1.386 28.269 29.700 -0.076 0.000 0.738 570 E HN 0.341 nan 8.360 nan 0.000 0.478 571 L N 0.320 121.526 121.223 -0.028 0.000 2.592 571 L HA 0.246 4.587 4.340 0.001 0.000 0.227 571 L C 0.950 177.797 176.870 -0.038 0.000 1.127 571 L CA -0.105 54.725 54.840 -0.016 0.000 0.884 571 L CB 0.063 42.134 42.059 0.020 0.000 1.065 571 L HN -0.003 nan 8.230 nan 0.000 0.457 572 L N -0.312 120.891 121.223 -0.034 0.000 2.331 572 L HA 0.262 4.603 4.340 0.001 0.000 0.275 572 L C 0.308 177.185 176.870 0.011 0.000 1.022 572 L CA -0.606 54.227 54.840 -0.012 0.000 0.812 572 L CB 1.577 43.648 42.059 0.021 0.000 1.257 572 L HN -0.008 nan 8.230 nan 0.000 0.435 573 D N 1.485 121.906 120.400 0.034 0.000 2.472 573 D HA -0.011 4.630 4.640 0.001 0.000 0.237 573 D C 0.707 177.080 176.300 0.122 0.000 1.141 573 D CA 0.255 54.343 54.000 0.147 0.000 0.875 573 D CB 1.748 42.679 40.800 0.219 0.000 1.192 573 D HN 0.686 nan 8.370 nan 0.000 0.450 574 A N 4.252 127.157 122.820 0.143 0.000 2.067 574 A HA -0.193 4.128 4.320 0.001 0.000 0.219 574 A C 1.773 179.415 177.584 0.095 0.000 1.158 574 A CA 1.175 53.276 52.037 0.106 0.000 0.661 574 A CB -0.448 18.613 19.000 0.101 0.000 0.801 574 A HN 0.777 nan 8.150 nan 0.000 0.452 575 N N -0.581 118.172 118.700 0.088 0.000 2.512 575 N HA -0.087 4.654 4.740 0.001 0.000 0.183 575 N C 1.433 176.962 175.510 0.031 0.000 1.073 575 N CA 1.012 54.083 53.050 0.035 0.000 0.911 575 N CB -0.056 38.407 38.487 -0.040 0.000 0.964 575 N HN 0.617 nan 8.380 nan 0.000 0.447 576 Q N 0.007 119.843 119.800 0.059 0.000 2.319 576 Q HA 0.157 4.497 4.340 0.001 0.000 0.209 576 Q C -0.033 176.047 176.000 0.132 0.000 0.884 576 Q CA 0.079 55.924 55.803 0.071 0.000 0.938 576 Q CB 0.562 29.339 28.738 0.065 0.000 1.098 576 Q HN 0.336 nan 8.270 nan 0.000 0.517 577 Q N 1.072 120.962 119.800 0.150 0.000 3.151 577 Q HA 0.095 4.435 4.340 0.001 0.000 0.277 577 Q C -0.981 175.232 176.000 0.356 0.000 1.343 577 Q CA 0.035 55.993 55.803 0.257 0.000 0.925 577 Q CB -0.012 28.811 28.738 0.141 0.000 1.771 577 Q HN 0.050 nan 8.270 nan 0.000 0.514 578 V N 1.165 121.252 119.914 0.289 0.000 2.864 578 V HA 0.464 4.584 4.120 0.001 0.000 0.314 578 V C -0.637 175.386 176.094 -0.120 0.000 1.073 578 V CA -1.067 61.280 62.300 0.078 0.000 0.956 578 V CB 2.067 33.893 31.823 0.005 0.000 1.023 578 V HN 0.286 nan 8.190 nan 0.000 0.435 579 L N 2.156 123.131 121.223 -0.412 0.000 2.341 579 L HA 0.770 5.110 4.340 0.001 0.000 0.278 579 L C -0.188 176.274 176.870 -0.679 0.000 1.005 579 L CA 0.434 54.819 54.840 -0.759 0.000 0.818 579 L CB 2.019 43.411 42.059 -1.112 0.000 1.259 579 L HN 0.714 nan 8.230 nan 0.000 0.418 580 S N 2.346 117.627 115.700 -0.699 0.000 2.647 580 S HA 0.530 5.000 4.470 0.001 0.000 0.300 580 S C -1.181 173.036 174.600 -0.639 0.000 1.129 580 S CA -0.520 57.317 58.200 -0.606 0.000 1.029 580 S CB 0.641 63.615 63.200 -0.377 0.000 1.007 580 S HN 0.662 nan 8.310 nan 0.000 0.484 581 H N 1.397 120.295 119.070 -0.287 0.000 2.467 581 H HA 0.437 4.993 4.556 0.001 0.000 0.331 581 H C -0.483 174.673 175.328 -0.287 0.000 1.120 581 H CA -0.504 55.400 56.048 -0.241 0.000 1.270 581 H CB 0.579 30.262 29.762 -0.132 0.000 1.466 581 H HN 0.453 nan 8.280 nan 0.000 0.504 582 F N 1.265 121.230 119.950 0.025 0.000 2.518 582 F HA 0.219 4.746 4.527 0.001 0.000 0.359 582 F C 1.162 176.945 175.800 -0.029 0.000 1.118 582 F CA -0.527 57.446 58.000 -0.045 0.000 1.287 582 F CB 0.430 39.437 39.000 0.011 0.000 1.132 582 F HN 0.624 nan 8.300 nan 0.000 0.587 583 A N 3.973 126.862 122.820 0.115 0.000 2.609 583 A HA 0.102 4.422 4.320 0.001 0.000 0.232 583 A C 0.601 178.235 177.584 0.083 0.000 1.041 583 A CA -0.275 51.804 52.037 0.071 0.000 0.753 583 A CB -0.462 18.578 19.000 0.067 0.000 0.966 583 A HN 0.939 nan 8.150 nan 0.000 0.510 584 N N 0.201 118.925 118.700 0.040 0.000 6.461 584 N HA -0.178 4.562 4.740 0.001 0.000 0.395 584 N C -0.370 175.155 175.510 0.025 0.000 0.932 584 N CA 1.056 54.120 53.050 0.023 0.000 1.356 584 N CB -0.411 38.092 38.487 0.027 0.000 0.799 584 N HN 0.849 nan 8.380 nan 0.000 0.402 585 D N 0.836 121.241 120.400 0.009 0.000 2.994 585 D HA 0.156 4.797 4.640 0.001 0.000 0.240 585 D C 0.522 176.837 176.300 0.025 0.000 1.195 585 D CA 0.369 54.369 54.000 0.001 0.000 0.957 585 D CB -0.760 40.030 40.800 -0.017 0.000 1.105 585 D HN 0.505 nan 8.370 nan 0.000 0.477 586 T N -2.137 112.457 114.554 0.065 0.000 3.182 586 T HA 0.527 4.877 4.350 0.001 0.000 0.277 586 T C 0.741 175.491 174.700 0.083 0.000 1.013 586 T CA 0.001 62.130 62.100 0.049 0.000 0.900 586 T CB 0.650 69.529 68.868 0.018 0.000 1.098 586 T HN 0.264 nan 8.240 nan 0.000 0.543 587 G N 0.365 109.290 108.800 0.209 0.000 2.392 587 G HA2 0.356 4.316 3.960 0.001 0.000 0.677 587 G HA3 0.356 4.316 3.960 0.001 0.000 0.677 587 G C -1.035 174.221 174.900 0.594 0.000 1.334 587 G CA -0.508 44.796 45.100 0.340 0.000 0.961 587 G HN 0.715 nan 8.290 nan 0.000 0.616 588 S N -1.842 114.105 115.700 0.412 0.000 2.607 588 S HA 0.839 5.309 4.470 0.001 0.000 0.273 588 S C -0.752 173.880 174.600 0.055 0.000 1.148 588 S CA -0.461 57.790 58.200 0.086 0.000 0.833 588 S CB 2.230 65.423 63.200 -0.011 0.000 1.130 588 S HN 1.673 nan 8.310 nan 0.000 0.470 589 V N 0.710 120.517 119.914 -0.177 0.000 2.524 589 V HA 0.413 4.534 4.120 0.001 0.000 0.297 589 V C -1.245 174.777 176.094 -0.121 0.000 1.035 589 V CA -0.841 61.445 62.300 -0.024 0.000 0.867 589 V CB 0.873 32.696 31.823 -0.001 0.000 1.004 589 V HN 0.952 nan 8.190 nan 0.000 0.426 590 W N 3.145 124.444 121.300 -0.000 0.000 2.193 590 W HA 0.492 5.152 4.660 0.001 0.000 0.338 590 W C 1.439 177.953 176.519 -0.010 0.000 1.310 590 W CA 2.052 59.389 57.345 -0.012 0.000 1.243 590 W CB 0.524 30.001 29.460 0.029 0.000 1.165 590 W HN 1.071 nan 8.180 nan 0.000 0.566 591 G N 1.185 110.117 108.800 0.219 0.000 2.232 591 G HA2 -0.278 3.682 3.960 0.001 0.000 0.226 591 G HA3 -0.278 3.682 3.960 0.001 0.000 0.226 591 G C -0.003 174.916 174.900 0.032 0.000 0.996 591 G CA -0.148 45.029 45.100 0.128 0.000 0.626 591 G HN 0.462 nan 8.290 nan 0.000 0.509 592 I N 1.363 121.917 120.570 -0.027 0.000 2.499 592 I HA 0.525 4.696 4.170 0.001 0.000 0.296 592 I C 1.852 177.908 176.117 -0.102 0.000 0.992 592 I CA -0.235 61.016 61.300 -0.081 0.000 1.297 592 I CB 1.179 39.094 38.000 -0.141 0.000 1.410 592 I HN 0.058 nan 8.210 nan 0.000 0.507 593 G N 4.971 113.715 108.800 -0.093 0.000 2.505 593 G HA2 -0.066 3.894 3.960 0.001 0.000 0.214 593 G HA3 -0.066 3.894 3.960 0.001 0.000 0.214 593 G C 0.545 175.377 174.900 -0.112 0.000 1.237 593 G CA 0.301 45.347 45.100 -0.090 0.000 0.802 593 G HN 0.766 nan 8.290 nan 0.000 0.549 594 E N 1.045 121.173 120.200 -0.120 0.000 2.259 594 E HA 0.337 4.687 4.350 0.001 0.000 0.257 594 E C -1.228 175.265 176.600 -0.179 0.000 0.998 594 E CA -0.872 55.451 56.400 -0.128 0.000 0.866 594 E CB 0.643 30.283 29.700 -0.099 0.000 1.220 594 E HN 0.054 nan 8.360 nan 0.000 0.415 595 D N 0.991 121.291 120.400 -0.166 0.000 2.362 595 D HA 0.196 4.837 4.640 0.001 0.000 0.242 595 D C 0.188 176.338 176.300 -0.249 0.000 1.132 595 D CA -0.200 53.678 54.000 -0.204 0.000 0.907 595 D CB 0.616 41.344 40.800 -0.119 0.000 1.195 595 D HN 0.375 nan 8.370 nan 0.000 0.429 596 I N -1.025 119.322 120.570 -0.373 0.000 2.336 596 I HA 0.326 4.497 4.170 0.001 0.000 0.292 596 I C -2.241 173.545 176.117 -0.552 0.000 0.991 596 I CA -2.259 58.706 61.300 -0.559 0.000 1.227 596 I CB 1.974 39.495 38.000 -0.798 0.000 1.366 596 I HN -0.012 nan 8.210 nan 0.000 0.466 597 P HA 0.154 nan 4.420 nan 0.000 0.263 597 P C -0.918 176.401 177.300 0.033 0.000 1.386 597 P CA 0.533 63.559 63.100 -0.124 0.000 0.797 597 P CB -0.591 31.122 31.700 0.022 0.000 1.381 598 F N -2.405 117.603 119.950 0.097 0.000 2.664 598 F HA 0.587 5.115 4.527 0.001 0.000 0.317 598 F C -0.044 175.862 175.800 0.176 0.000 1.108 598 F CA -1.855 56.209 58.000 0.107 0.000 0.957 598 F CB 0.712 39.761 39.000 0.081 0.000 1.365 598 F HN -0.370 nan 8.300 nan 0.000 0.475 599 E N 0.882 121.280 120.200 0.330 0.000 2.383 599 E HA 0.432 4.783 4.350 0.001 0.000 0.264 599 E C 0.055 176.693 176.600 0.063 0.000 1.050 599 E CA -0.048 56.459 56.400 0.178 0.000 0.896 599 E CB 0.875 30.627 29.700 0.087 0.000 0.982 599 E HN 0.920 nan 8.360 nan 0.000 0.424 600 G N 0.828 109.438 108.800 -0.318 0.000 2.736 600 G HA2 0.234 4.195 3.960 0.001 0.000 0.229 600 G HA3 0.234 4.195 3.960 0.001 0.000 0.229 600 G C -0.382 174.287 174.900 -0.385 0.000 1.380 600 G CA -0.395 44.146 45.100 -0.932 0.000 1.040 600 G HN 0.579 nan 8.290 nan 0.000 0.568 601 D N -1.166 119.040 120.400 -0.324 0.000 2.772 601 D HA 0.168 4.809 4.640 0.001 0.000 0.272 601 D C 0.342 176.588 176.300 -0.090 0.000 1.314 601 D CA -0.730 53.194 54.000 -0.127 0.000 0.835 601 D CB -1.016 39.752 40.800 -0.054 0.000 1.080 601 D HN 0.547 nan 8.370 nan 0.000 0.482 605 Y N -0.089 120.355 120.300 0.241 0.000 2.634 605 Y HA 0.793 5.343 4.550 0.001 0.000 0.340 605 Y C 0.422 176.501 175.900 0.299 0.000 1.058 605 Y CA -0.759 57.492 58.100 0.252 0.000 1.081 605 Y CB 1.841 40.439 38.460 0.231 0.000 1.295 605 Y HN 0.538 nan 8.280 nan 0.000 0.487 606 T N 1.288 116.128 114.554 0.476 0.000 2.879 606 T HA 0.638 4.989 4.350 0.001 0.000 0.290 606 T C -0.823 174.029 174.700 0.253 0.000 0.993 606 T CA -0.775 61.559 62.100 0.390 0.000 0.975 606 T CB 1.113 70.227 68.868 0.410 0.000 0.981 606 T HN 0.757 nan 8.240 nan 0.000 0.439 607 A N 4.639 127.572 122.820 0.188 0.000 2.350 607 A HA 0.612 4.932 4.320 0.001 0.000 0.293 607 A C -0.376 177.262 177.584 0.089 0.000 1.231 607 A CA -0.411 51.691 52.037 0.108 0.000 0.883 607 A CB -0.216 18.825 19.000 0.068 0.000 1.133 607 A HN 0.610 nan 8.150 nan 0.000 0.533 608 L N 4.803 126.062 121.223 0.061 0.000 2.322 608 L HA 0.426 4.767 4.340 0.001 0.000 0.281 608 L C -2.251 174.637 176.870 0.030 0.000 1.014 608 L CA -2.295 52.565 54.840 0.033 0.000 0.815 608 L CB 1.075 43.133 42.059 -0.002 0.000 1.247 608 L HN 0.401 nan 8.230 nan 0.000 0.421 609 P HA -0.069 nan 4.420 nan 0.000 0.259 609 P C -0.417 176.898 177.300 0.026 0.000 1.163 609 P CA 0.004 63.130 63.100 0.044 0.000 0.760 609 P CB 0.529 32.252 31.700 0.039 0.000 0.762 610 L N 4.239 125.484 121.223 0.036 0.000 2.280 610 L HA 0.295 4.636 4.340 0.001 0.000 0.287 610 L C 1.221 178.107 176.870 0.026 0.000 1.023 610 L CA 0.090 54.944 54.840 0.023 0.000 0.819 610 L CB 0.776 42.850 42.059 0.026 0.000 1.212 610 L HN 0.245 nan 8.230 nan 0.000 0.420 611 K N 2.849 123.256 120.400 0.013 0.000 2.168 611 K HA 0.181 4.502 4.320 0.001 0.000 0.201 611 K C -0.146 176.461 176.600 0.012 0.000 1.049 611 K CA 0.460 56.755 56.287 0.014 0.000 0.974 611 K CB 0.488 32.990 32.500 0.003 0.000 0.792 611 K HN 0.749 nan 8.250 nan 0.000 0.463 612 E N 0.406 120.609 120.200 0.006 0.000 2.388 612 E HA 0.168 4.519 4.350 0.001 0.000 0.289 612 E C -1.705 174.897 176.600 0.002 0.000 0.944 612 E CA -0.582 55.821 56.400 0.006 0.000 0.792 612 E CB 1.115 30.817 29.700 0.004 0.000 1.239 612 E HN 0.001 nan 8.360 nan 0.000 0.412 613 I N 4.331 124.904 120.570 0.005 0.000 2.301 613 I HA 0.230 4.400 4.170 0.001 0.000 0.292 613 I C 0.522 176.641 176.117 0.003 0.000 1.046 613 I CA -0.486 60.817 61.300 0.004 0.000 1.282 613 I CB 0.473 38.477 38.000 0.008 0.000 1.409 613 I HN 0.225 nan 8.210 nan 0.000 0.484 614 K N 5.451 125.852 120.400 0.001 0.000 2.276 614 K HA 0.204 4.524 4.320 0.001 0.000 0.259 614 K C 1.144 177.746 176.600 0.002 0.000 1.001 614 K CA -0.308 55.980 56.287 0.001 0.000 0.927 614 K CB 0.782 33.281 32.500 -0.001 0.000 0.969 614 K HN 0.490 nan 8.250 nan 0.000 0.490 615 R N 1.281 121.782 120.500 0.002 0.000 2.285 615 R HA -0.122 4.219 4.340 0.001 0.000 0.213 615 R C 1.018 177.320 176.300 0.003 0.000 1.068 615 R CA 1.182 57.284 56.100 0.002 0.000 1.004 615 R CB -0.055 30.246 30.300 0.002 0.000 0.873 615 R HN 0.570 nan 8.270 nan 0.000 0.467 616 N N -1.107 117.594 118.700 0.003 0.000 2.336 616 N HA 0.031 4.772 4.740 0.001 0.000 0.189 616 N C 1.065 176.578 175.510 0.004 0.000 1.113 616 N CA 0.841 53.893 53.050 0.003 0.000 0.858 616 N CB 0.652 39.141 38.487 0.003 0.000 0.970 616 N HN 0.166 nan 8.380 nan 0.000 0.471 617 G N -0.429 108.374 108.800 0.004 0.000 2.234 617 G HA2 -0.300 3.661 3.960 0.001 0.000 0.235 617 G HA3 -0.300 3.661 3.960 0.001 0.000 0.235 617 G C -0.216 174.686 174.900 0.003 0.000 0.997 617 G CA -0.147 44.956 45.100 0.006 0.000 0.623 617 G HN 0.440 nan 8.290 nan 0.000 0.514 618 N N 1.152 119.852 118.700 -0.001 0.000 2.353 618 N HA 0.380 5.121 4.740 0.001 0.000 0.248 618 N C 0.704 176.207 175.510 -0.010 0.000 1.240 618 N CA 0.824 53.870 53.050 -0.007 0.000 0.862 618 N CB 0.435 38.918 38.487 -0.007 0.000 1.086 618 N HN 0.903 nan 8.380 nan 0.000 0.453 619 I N -1.618 118.939 120.570 -0.021 0.000 2.392 619 I HA 0.472 4.643 4.170 0.001 0.000 0.295 619 I C -0.467 175.633 176.117 -0.029 0.000 0.985 619 I CA -0.978 60.308 61.300 -0.024 0.000 1.221 619 I CB 1.246 39.229 38.000 -0.029 0.000 1.366 619 I HN -0.042 nan 8.210 nan 0.000 0.467 620 V N 6.874 126.776 119.914 -0.020 0.000 2.370 620 V HA 0.496 4.616 4.120 0.001 0.000 0.279 620 V C 0.068 176.147 176.094 -0.024 0.000 1.029 620 V CA -0.502 61.785 62.300 -0.022 0.000 0.870 620 V CB 1.359 33.175 31.823 -0.012 0.000 0.984 620 V HN 0.664 nan 8.190 nan 0.000 0.451 621 V N 5.207 125.099 119.914 -0.037 0.000 3.040 621 V HA 0.773 4.893 4.120 0.001 0.000 0.312 621 V C -0.523 175.540 176.094 -0.052 0.000 1.115 621 V CA -0.298 61.977 62.300 -0.042 0.000 0.998 621 V CB 2.378 34.164 31.823 -0.061 0.000 1.042 621 V HN 1.098 nan 8.190 nan 0.000 0.433 622 E N 3.129 123.294 120.200 -0.058 0.000 2.458 622 E HA 0.544 4.894 4.350 0.001 0.000 0.278 622 E C -1.694 174.816 176.600 -0.150 0.000 1.004 622 E CA -1.176 55.164 56.400 -0.100 0.000 0.823 622 E CB 2.219 31.871 29.700 -0.079 0.000 1.396 622 E HN 0.455 nan 8.360 nan 0.000 0.463 623 K N 1.208 121.423 120.400 -0.308 0.000 2.156 623 K HA 0.473 4.793 4.320 0.001 0.000 0.271 623 K C -0.207 176.214 176.600 -0.299 0.000 0.995 623 K CA -0.503 55.518 56.287 -0.443 0.000 0.890 623 K CB 1.068 32.953 32.500 -1.025 0.000 1.073 623 K HN 0.481 nan 8.250 nan 0.000 0.454 624 I N -1.057 119.480 120.570 -0.055 0.000 2.646 624 I HA 0.449 4.619 4.170 0.001 0.000 0.299 624 I C -0.816 175.461 176.117 0.266 0.000 1.036 624 I CA -1.077 60.296 61.300 0.123 0.000 1.074 624 I CB 1.320 39.377 38.000 0.096 0.000 1.258 624 I HN 0.396 nan 8.210 nan 0.000 0.430 625 F N 5.519 125.581 119.950 0.185 0.000 2.377 625 F HA 0.799 5.327 4.527 0.001 0.000 0.360 625 F C -0.018 175.856 175.800 0.123 0.000 1.147 625 F CA -0.234 57.869 58.000 0.172 0.000 1.170 625 F CB -0.088 39.002 39.000 0.150 0.000 1.339 625 F HN 0.857 nan 8.300 nan 0.000 0.552 626 A N 3.625 126.263 122.820 -0.303 0.000 2.583 626 A HA 0.594 4.914 4.320 0.001 0.000 0.292 626 A C -0.418 177.067 177.584 -0.165 0.000 1.045 626 A CA -0.420 51.491 52.037 -0.209 0.000 0.672 626 A CB -0.105 18.901 19.000 0.010 0.000 1.283 626 A HN 1.003 nan 8.150 nan 0.000 0.419 627 G N 0.174 108.894 108.800 -0.133 0.000 2.653 627 G HA2 0.557 4.518 3.960 0.001 0.000 0.265 627 G HA3 0.557 4.518 3.960 0.001 0.000 0.265 627 G C -2.513 172.359 174.900 -0.046 0.000 1.237 627 G CA -0.989 44.059 45.100 -0.087 0.000 0.946 627 G HN 0.576 nan 8.290 nan 0.000 0.522 628 P HA 0.313 nan 4.420 nan 0.000 0.276 628 P C 0.146 177.421 177.300 -0.042 0.000 1.261 628 P CA -0.600 62.487 63.100 -0.021 0.000 0.800 628 P CB 0.771 32.459 31.700 -0.020 0.000 1.066 632 P HA 0.103 nan 4.420 nan 0.000 0.233 632 P C 1.161 178.472 177.300 0.018 0.000 1.167 632 P CA 0.739 63.838 63.100 -0.002 0.000 0.770 632 P CB 0.422 32.128 31.700 0.009 0.000 0.837 633 S N 0.091 115.793 115.700 0.004 0.000 2.593 633 S HA 0.223 4.693 4.470 0.001 0.000 0.217 633 S C 1.778 176.396 174.600 0.030 0.000 0.966 633 S CA 0.389 58.599 58.200 0.017 0.000 0.914 633 S CB -0.141 63.059 63.200 0.000 0.000 0.776 633 S HN 0.234 nan 8.310 nan 0.000 0.523 634 A N 1.007 123.840 122.820 0.022 0.000 2.278 634 A HA 0.162 4.483 4.320 0.001 0.000 0.212 634 A C 1.864 179.490 177.584 0.070 0.000 1.213 634 A CA -0.065 51.993 52.037 0.034 0.000 0.840 634 A CB -0.214 18.788 19.000 0.003 0.000 0.866 634 A HN 0.422 nan 8.150 nan 0.000 0.489 635 Q N -0.796 119.068 119.800 0.105 0.000 2.050 635 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 635 Q C 2.018 178.133 176.000 0.192 0.000 0.980 635 Q CA 1.564 57.511 55.803 0.240 0.000 0.840 635 Q CB -0.345 28.565 28.738 0.287 0.000 0.898 635 Q HN 0.633 nan 8.270 nan 0.000 0.424 636 L N 0.770 122.039 121.223 0.078 0.000 1.990 636 L HA -0.139 4.202 4.340 0.001 0.000 0.213 636 L C 2.082 178.910 176.870 -0.071 0.000 1.072 636 L CA 2.531 57.366 54.840 -0.009 0.000 0.755 636 L CB -1.210 40.867 42.059 0.029 0.000 0.889 636 L HN 0.195 nan 8.230 nan 0.000 0.432 637 G N -0.126 108.662 108.800 -0.019 0.000 2.491 637 G HA2 -0.276 3.684 3.960 0.001 0.000 0.218 637 G HA3 -0.276 3.684 3.960 0.001 0.000 0.218 637 G C 1.515 176.377 174.900 -0.064 0.000 1.180 637 G CA 1.121 46.177 45.100 -0.073 0.000 0.774 637 G HN 0.368 nan 8.290 nan 0.000 0.562 638 L N 0.914 122.173 121.223 0.059 0.000 1.994 638 L HA -0.036 4.304 4.340 0.001 0.000 0.208 638 L C 3.048 180.046 176.870 0.213 0.000 1.071 638 L CA 1.857 56.798 54.840 0.168 0.000 0.745 638 L CB -1.429 40.812 42.059 0.304 0.000 0.892 638 L HN 0.316 nan 8.230 nan 0.000 0.431 639 S N -0.291 115.532 115.700 0.206 0.000 2.404 639 S HA -0.259 4.211 4.470 0.001 0.000 0.230 639 S C 2.110 176.643 174.600 -0.111 0.000 1.046 639 S CA 1.962 60.115 58.200 -0.077 0.000 1.135 639 S CB -0.436 62.565 63.200 -0.332 0.000 1.056 639 S HN 0.376 nan 8.310 nan 0.000 0.426 640 L N 0.586 121.700 121.223 -0.182 0.000 2.137 640 L HA -0.169 4.171 4.340 0.001 0.000 0.213 640 L C 2.474 179.242 176.870 -0.170 0.000 1.085 640 L CA 1.070 55.771 54.840 -0.230 0.000 0.760 640 L CB -0.470 41.326 42.059 -0.439 0.000 0.893 640 L HN 0.370 nan 8.230 nan 0.000 0.434 641 L N -0.500 120.636 121.223 -0.145 0.000 2.109 641 L HA -0.110 4.231 4.340 0.001 0.000 0.207 641 L C 2.267 179.085 176.870 -0.086 0.000 1.086 641 L CA 1.502 56.261 54.840 -0.135 0.000 0.760 641 L CB -0.049 41.879 42.059 -0.219 0.000 0.910 641 L HN 0.174 nan 8.230 nan 0.000 0.437 642 V N -4.425 115.445 119.914 -0.074 0.000 2.992 642 V HA 0.096 4.216 4.120 0.001 0.000 0.250 642 V C 1.695 177.757 176.094 -0.054 0.000 1.090 642 V CA 1.433 63.696 62.300 -0.063 0.000 1.101 642 V CB -0.805 30.909 31.823 -0.182 0.000 0.743 642 V HN 0.417 nan 8.190 nan 0.000 0.468 643 N N 0.335 118.998 118.700 -0.061 0.000 2.387 643 N HA 0.037 4.778 4.740 0.001 0.000 0.176 643 N C 1.196 176.674 175.510 -0.054 0.000 1.022 643 N CA 1.220 54.233 53.050 -0.062 0.000 0.883 643 N CB 0.237 38.672 38.487 -0.086 0.000 1.019 643 N HN 0.484 nan 8.380 nan 0.000 0.435 644 D N -0.484 119.878 120.400 -0.064 0.000 2.403 644 D HA 0.177 4.818 4.640 0.001 0.000 0.280 644 D C -0.065 176.209 176.300 -0.043 0.000 1.091 644 D CA 0.080 54.046 54.000 -0.058 0.000 0.884 644 D CB 1.269 42.019 40.800 -0.083 0.000 1.427 644 D HN 0.040 nan 8.370 nan 0.000 0.504 645 I N 1.563 122.105 120.570 -0.046 0.000 2.532 645 I HA 0.062 4.233 4.170 0.001 0.000 0.292 645 I C 1.522 177.643 176.117 0.006 0.000 1.014 645 I CA 0.182 61.470 61.300 -0.020 0.000 1.340 645 I CB 1.693 39.679 38.000 -0.023 0.000 1.422 645 I HN -0.226 nan 8.210 nan 0.000 0.528 646 E N 2.277 122.487 120.200 0.017 0.000 2.357 646 E HA 0.204 4.554 4.350 0.001 0.000 0.202 646 E C -0.531 176.091 176.600 0.037 0.000 0.855 646 E CA 0.415 56.830 56.400 0.026 0.000 1.048 646 E CB 0.862 30.573 29.700 0.018 0.000 1.037 646 E HN 0.582 nan 8.360 nan 0.000 0.499 647 D N -0.754 119.666 120.400 0.034 0.000 2.837 647 D HA 0.414 5.054 4.640 0.001 0.000 0.220 647 D C -0.014 176.308 176.300 0.036 0.000 1.236 647 D CA 0.371 54.393 54.000 0.037 0.000 0.838 647 D CB 2.423 43.241 40.800 0.031 0.000 1.647 647 D HN 0.237 nan 8.370 nan 0.000 0.486 648 G N -0.241 108.583 108.800 0.040 0.000 2.796 648 G HA2 -0.082 3.878 3.960 0.001 0.000 0.571 648 G HA3 -0.082 3.878 3.960 0.001 0.000 0.571 648 G C -1.065 173.862 174.900 0.046 0.000 1.370 648 G CA -0.651 44.473 45.100 0.039 0.000 0.856 648 G HN 0.503 nan 8.290 nan 0.000 0.538 649 V N 1.923 121.866 119.914 0.048 0.000 2.407 649 V HA 0.485 4.606 4.120 0.001 0.000 0.291 649 V C -1.886 174.255 176.094 0.078 0.000 1.018 649 V CA -1.160 61.178 62.300 0.063 0.000 0.842 649 V CB 1.883 33.739 31.823 0.054 0.000 0.996 649 V HN 0.697 nan 8.190 nan 0.000 0.426 650 P HA 0.066 nan 4.420 nan 0.000 0.255 650 P C 0.142 177.503 177.300 0.100 0.000 1.173 650 P CA 0.256 63.455 63.100 0.165 0.000 0.780 650 P CB 0.200 32.135 31.700 0.391 0.000 0.758 654 F N 2.202 122.148 119.950 -0.008 0.000 2.410 654 F HA 0.703 5.230 4.527 0.001 0.000 0.348 654 F C 0.779 176.574 175.800 -0.008 0.000 1.106 654 F CA -0.063 57.934 58.000 -0.006 0.000 1.163 654 F CB 1.713 40.711 39.000 -0.003 0.000 1.129 654 F HN 0.373 nan 8.300 nan 0.000 0.516 655 T N 1.974 116.620 114.554 0.153 0.000 2.916 655 T HA 0.764 5.115 4.350 0.001 0.000 0.298 655 T C -0.632 174.114 174.700 0.076 0.000 1.031 655 T CA -0.399 61.754 62.100 0.088 0.000 0.993 655 T CB 1.291 70.178 68.868 0.032 0.000 1.045 655 T HN 1.109 nan 8.240 nan 0.000 0.454 656 G N 2.985 111.821 108.800 0.060 0.000 2.312 656 G HA2 0.202 4.163 3.960 0.001 0.000 0.322 656 G HA3 0.202 4.163 3.960 0.001 0.000 0.322 656 G C -1.090 173.840 174.900 0.050 0.000 1.645 656 G CA -0.810 44.318 45.100 0.047 0.000 0.919 656 G HN 0.860 nan 8.290 nan 0.000 0.699 657 E N 0.942 121.169 120.200 0.044 0.000 2.383 657 E HA 0.427 4.777 4.350 0.001 0.000 0.264 657 E C 0.154 176.785 176.600 0.053 0.000 1.050 657 E CA -0.572 55.864 56.400 0.060 0.000 0.896 657 E CB 0.671 30.400 29.700 0.049 0.000 0.982 657 E HN 0.392 nan 8.360 nan 0.000 0.424 658 I N 3.614 124.231 120.570 0.077 0.000 2.325 658 I HA 0.202 4.372 4.170 0.001 0.000 0.291 658 I C 0.552 176.700 176.117 0.051 0.000 1.019 658 I CA -0.433 60.884 61.300 0.029 0.000 1.302 658 I CB 1.158 39.128 38.000 -0.049 0.000 1.401 658 I HN 0.606 nan 8.210 nan 0.000 0.485 659 A N 5.095 127.929 122.820 0.022 0.000 2.366 659 A HA -0.009 4.312 4.320 0.001 0.000 0.250 659 A C 1.365 178.968 177.584 0.031 0.000 1.099 659 A CA -0.148 51.905 52.037 0.026 0.000 0.794 659 A CB 0.162 19.170 19.000 0.013 0.000 1.056 659 A HN 0.845 nan 8.150 nan 0.000 0.499 660 D N -0.064 120.356 120.400 0.033 0.000 2.228 660 D HA -0.212 4.428 4.640 0.001 0.000 0.203 660 D C 1.118 177.434 176.300 0.027 0.000 0.988 660 D CA 1.784 55.807 54.000 0.039 0.000 0.864 660 D CB -0.093 40.725 40.800 0.031 0.000 0.928 660 D HN 0.696 nan 8.370 nan 0.000 0.469 661 D N 0.515 120.920 120.400 0.009 0.000 2.263 661 D HA -0.208 4.432 4.640 0.001 0.000 0.208 661 D C 0.845 177.132 176.300 -0.022 0.000 0.971 661 D CA 0.696 54.693 54.000 -0.005 0.000 0.867 661 D CB -0.602 40.192 40.800 -0.010 0.000 0.929 661 D HN 0.321 nan 8.370 nan 0.000 0.492 662 E N -0.596 119.584 120.200 -0.035 0.000 2.868 662 E HA -0.293 4.058 4.350 0.001 0.000 0.278 662 E C 0.031 176.552 176.600 -0.133 0.000 1.009 662 E CA 0.928 57.261 56.400 -0.111 0.000 0.856 662 E CB -1.022 28.599 29.700 -0.132 0.000 1.428 662 E HN 0.638 nan 8.360 nan 0.000 0.423 663 E N -1.370 118.780 120.200 -0.083 0.000 3.100 663 E HA 0.089 4.440 4.350 0.001 0.000 0.191 663 E C -0.171 176.399 176.600 -0.052 0.000 1.097 663 E CA 0.472 56.829 56.400 -0.072 0.000 1.339 663 E CB 0.174 29.845 29.700 -0.050 0.000 1.330 663 E HN 0.122 nan 8.360 nan 0.000 0.511 664 T N 2.222 116.757 114.554 -0.031 0.000 2.905 664 T HA 0.042 4.393 4.350 0.001 0.000 0.299 664 T C 0.056 174.750 174.700 -0.010 0.000 1.024 664 T CA 0.287 62.378 62.100 -0.015 0.000 1.151 664 T CB 0.297 69.160 68.868 -0.007 0.000 0.987 664 T HN -0.037 nan 8.240 nan 0.000 0.535 665 I N 4.362 124.932 120.570 -0.000 0.000 2.371 665 I HA 0.288 4.458 4.170 0.001 0.000 0.290 665 I C 0.675 176.801 176.117 0.014 0.000 1.028 665 I CA -0.242 61.064 61.300 0.011 0.000 1.345 665 I CB 0.428 38.441 38.000 0.022 0.000 1.407 665 I HN 0.534 nan 8.210 nan 0.000 0.501 666 I N 5.852 126.432 120.570 0.017 0.000 2.793 666 I HA 0.668 4.839 4.170 0.001 0.000 0.313 666 I C -2.366 173.761 176.117 0.016 0.000 0.998 666 I CA -2.322 58.988 61.300 0.016 0.000 1.140 666 I CB 1.167 39.177 38.000 0.017 0.000 1.327 666 I HN 0.279 nan 8.210 nan 0.000 0.491 667 P HA 0.248 nan 4.420 nan 0.000 0.272 667 P C -0.785 176.520 177.300 0.008 0.000 1.223 667 P CA 0.028 63.134 63.100 0.010 0.000 0.784 667 P CB 0.921 32.626 31.700 0.008 0.000 0.923 668 I N -1.057 119.516 120.570 0.006 0.000 2.433 668 I HA 0.474 4.644 4.170 0.001 0.000 0.292 668 I C -0.555 175.560 176.117 -0.004 0.000 1.001 668 I CA -0.747 60.553 61.300 -0.001 0.000 1.119 668 I CB 1.243 39.242 38.000 -0.002 0.000 1.289 668 I HN 0.171 nan 8.210 nan 0.000 0.438 669 C N 4.841 124.136 119.300 -0.009 0.000 2.534 669 C HA 0.713 5.174 4.460 0.001 0.000 0.385 669 C C 1.238 176.222 174.990 -0.009 0.000 1.264 669 C CA 0.863 59.877 59.018 -0.007 0.000 2.342 669 C CB 0.106 27.841 27.740 -0.009 0.000 2.564 669 C HN 1.330 nan 8.230 nan 0.000 0.603 670 G N 2.877 111.677 108.800 0.001 0.000 2.385 670 G HA2 -0.162 3.799 3.960 0.001 0.000 0.294 670 G HA3 -0.162 3.799 3.960 0.001 0.000 0.294 670 G C 0.340 175.242 174.900 0.004 0.000 1.070 670 G CA 0.339 45.444 45.100 0.009 0.000 1.172 670 G HN 0.967 nan 8.290 nan 0.000 0.516 671 V N 0.512 120.427 119.914 0.003 0.000 2.379 671 V HA -0.101 4.020 4.120 0.001 0.000 0.245 671 V C 2.665 178.751 176.094 -0.013 0.000 1.044 671 V CA 3.072 65.368 62.300 -0.006 0.000 1.036 671 V CB -0.258 31.564 31.823 -0.002 0.000 0.664 671 V HN 0.794 nan 8.190 nan 0.000 0.453 672 D N 0.379 120.780 120.400 0.002 0.000 2.116 672 D HA -0.242 4.399 4.640 0.001 0.000 0.193 672 D C 2.021 178.310 176.300 -0.018 0.000 0.998 672 D CA 1.923 55.921 54.000 -0.003 0.000 0.836 672 D CB -0.531 40.279 40.800 0.016 0.000 0.951 672 D HN 0.402 nan 8.370 nan 0.000 0.449 673 I N 1.404 121.990 120.570 0.027 0.000 2.127 673 I HA -0.245 3.926 4.170 0.001 0.000 0.241 673 I C 2.646 178.774 176.117 0.018 0.000 1.075 673 I CA 1.367 62.711 61.300 0.074 0.000 1.334 673 I CB -1.573 36.492 38.000 0.109 0.000 1.040 673 I HN 0.128 nan 8.210 nan 0.000 0.405 674 A N 0.989 123.797 122.820 -0.020 0.000 1.908 674 A HA -0.165 4.156 4.320 0.001 0.000 0.218 674 A C 2.581 180.080 177.584 -0.141 0.000 1.181 674 A CA 2.422 54.426 52.037 -0.056 0.000 0.627 674 A CB -0.858 18.112 19.000 -0.051 0.000 0.818 674 A HN 0.460 nan 8.150 nan 0.000 0.445 675 A N -0.249 122.450 122.820 -0.201 0.000 1.873 675 A HA -0.041 4.280 4.320 0.001 0.000 0.215 675 A C 2.098 179.309 177.584 -0.622 0.000 1.186 675 A CA 1.434 53.182 52.037 -0.481 0.000 0.616 675 A CB -0.628 18.185 19.000 -0.311 0.000 0.823 675 A HN 0.477 nan 8.150 nan 0.000 0.442 676 I N 0.098 120.512 120.570 -0.260 0.000 2.118 676 I HA -0.371 3.799 4.170 0.001 0.000 0.241 676 I C 2.996 179.046 176.117 -0.111 0.000 1.070 676 I CA 1.447 62.648 61.300 -0.166 0.000 1.327 676 I CB -0.382 37.470 38.000 -0.246 0.000 1.034 676 I HN 0.357 nan 8.210 nan 0.000 0.405 677 A N 0.453 123.240 122.820 -0.056 0.000 1.917 677 A HA -0.251 4.070 4.320 0.001 0.000 0.219 677 A C 2.500 180.054 177.584 -0.050 0.000 1.182 677 A CA 2.308 54.349 52.037 0.006 0.000 0.633 677 A CB -1.053 17.978 19.000 0.051 0.000 0.819 677 A HN 0.483 nan 8.150 nan 0.000 0.448 678 A N -0.571 122.154 122.820 -0.158 0.000 1.855 678 A HA -0.155 4.166 4.320 0.001 0.000 0.215 678 A C 1.881 179.422 177.584 -0.072 0.000 1.191 678 A CA 1.625 53.570 52.037 -0.153 0.000 0.613 678 A CB -1.151 17.707 19.000 -0.237 0.000 0.829 678 A HN 0.753 nan 8.150 nan 0.000 0.442 679 H N -0.457 118.594 119.070 -0.032 0.000 2.422 679 H HA -0.103 4.454 4.556 0.001 0.000 0.298 679 H C 1.933 177.245 175.328 -0.026 0.000 1.098 679 H CA 1.140 57.167 56.048 -0.036 0.000 1.315 679 H CB -0.019 29.714 29.762 -0.048 0.000 1.382 679 H HN 0.594 nan 8.280 nan 0.000 0.523 680 E N 0.676 120.921 120.200 0.076 0.000 2.265 680 E HA -0.156 4.195 4.350 0.001 0.000 0.196 680 E C 1.345 177.969 176.600 0.039 0.000 0.996 680 E CA 0.788 57.217 56.400 0.049 0.000 0.832 680 E CB 0.119 29.846 29.700 0.045 0.000 0.756 680 E HN 0.658 nan 8.360 nan 0.000 0.491 681 Q N -0.843 118.978 119.800 0.034 0.000 2.219 681 Q HA 0.150 4.491 4.340 0.001 0.000 0.209 681 Q C 0.573 176.587 176.000 0.023 0.000 0.854 681 Q CA 0.360 56.178 55.803 0.025 0.000 0.960 681 Q CB 1.505 30.255 28.738 0.020 0.000 1.116 681 Q HN 0.292 nan 8.270 nan 0.000 0.500 682 G N 1.695 110.517 108.800 0.037 0.000 2.212 682 G HA2 -0.245 3.716 3.960 0.001 0.000 0.255 682 G HA3 -0.245 3.716 3.960 0.001 0.000 0.255 682 G C -0.249 174.668 174.900 0.029 0.000 1.062 682 G CA 0.014 45.133 45.100 0.032 0.000 0.815 682 G HN 0.250 nan 8.290 nan 0.000 0.497 683 L N 0.508 121.755 121.223 0.040 0.000 2.362 683 L HA 0.528 4.869 4.340 0.001 0.000 0.271 683 L C -1.933 174.955 176.870 0.031 0.000 1.002 683 L CA -2.471 52.374 54.840 0.009 0.000 0.818 683 L CB 2.515 44.559 42.059 -0.025 0.000 1.298 683 L HN -0.073 nan 8.230 nan 0.000 0.420 684 P HA 0.073 nan 4.420 nan 0.000 0.271 684 P C -0.817 176.440 177.300 -0.072 0.000 1.216 684 P CA -0.465 62.634 63.100 -0.001 0.000 0.776 684 P CB 1.231 32.900 31.700 -0.052 0.000 0.881 685 L N 4.547 125.745 121.223 -0.041 0.000 2.281 685 L HA 0.292 4.633 4.340 0.001 0.000 0.285 685 L C -0.434 176.375 176.870 -0.103 0.000 1.074 685 L CA -0.175 54.602 54.840 -0.105 0.000 0.817 685 L CB -0.194 41.803 42.059 -0.104 0.000 1.168 685 L HN 0.171 nan 8.230 nan 0.000 0.434 686 I N 5.679 126.145 120.570 -0.173 0.000 2.355 686 I HA 0.755 4.925 4.170 0.001 0.000 0.288 686 I C 0.598 176.703 176.117 -0.021 0.000 0.999 686 I CA -0.272 60.940 61.300 -0.147 0.000 1.163 686 I CB 0.238 37.998 38.000 -0.400 0.000 1.316 686 I HN 0.722 nan 8.210 nan 0.000 0.454 687 G N 5.267 114.080 108.800 0.021 0.000 2.561 687 G HA2 0.259 4.220 3.960 0.001 0.000 0.310 687 G HA3 0.259 4.220 3.960 0.001 0.000 0.310 687 G C -1.335 173.588 174.900 0.038 0.000 1.292 687 G CA -0.646 44.480 45.100 0.043 0.000 0.811 687 G HN 0.549 nan 8.290 nan 0.000 0.482 688 N N 0.428 119.147 118.700 0.031 0.000 2.726 688 N HA 0.318 5.058 4.740 0.001 0.000 0.253 688 N C -0.412 175.109 175.510 0.018 0.000 1.530 688 N CA -0.213 52.852 53.050 0.025 0.000 0.772 688 N CB 0.261 38.764 38.487 0.027 0.000 1.220 688 N HN 0.832 nan 8.380 nan 0.000 0.508 689 Q N -0.155 119.654 119.800 0.015 0.000 2.975 689 Q HA 0.379 4.719 4.340 0.001 0.000 0.324 689 Q C -3.207 172.800 176.000 0.011 0.000 0.830 689 Q CA -1.145 54.665 55.803 0.012 0.000 0.818 689 Q CB 0.480 29.224 28.738 0.011 0.000 1.440 689 Q HN -0.005 nan 8.270 nan 0.000 0.475 690 P HA 0.035 nan 4.420 nan 0.000 0.272 690 P C 0.763 178.071 177.300 0.013 0.000 1.239 690 P CA 2.038 65.145 63.100 0.011 0.000 0.807 690 P CB -0.133 31.574 31.700 0.010 0.000 0.951 691 G N -1.893 106.917 108.800 0.017 0.000 2.228 691 G HA2 -0.257 3.704 3.960 0.001 0.000 0.270 691 G HA3 -0.257 3.704 3.960 0.001 0.000 0.270 691 G C 0.177 175.097 174.900 0.034 0.000 0.976 691 G CA 0.256 45.371 45.100 0.025 0.000 0.636 691 G HN 0.647 nan 8.290 nan 0.000 0.542 692 V N 1.506 121.434 119.914 0.023 0.000 2.465 692 V HA 0.357 4.478 4.120 0.001 0.000 0.279 692 V C 1.216 177.325 176.094 0.027 0.000 1.045 692 V CA 0.048 62.359 62.300 0.020 0.000 0.938 692 V CB 1.392 33.219 31.823 0.007 0.000 0.986 692 V HN 0.282 nan 8.190 nan 0.000 0.467 693 D N 4.157 124.580 120.400 0.039 0.000 2.309 693 D HA -0.045 4.595 4.640 0.001 0.000 0.212 693 D C 0.294 176.595 176.300 0.002 0.000 0.968 693 D CA 1.229 55.246 54.000 0.029 0.000 0.882 693 D CB 0.468 41.296 40.800 0.047 0.000 0.918 693 D HN 0.671 nan 8.370 nan 0.000 0.503 694 E N -0.415 119.783 120.200 -0.003 0.000 2.397 694 E HA 0.120 4.471 4.350 0.001 0.000 0.293 694 E C -1.361 175.245 176.600 0.009 0.000 0.930 694 E CA -0.265 56.135 56.400 -0.001 0.000 0.793 694 E CB 2.077 31.770 29.700 -0.011 0.000 1.259 694 E HN -0.138 nan 8.360 nan 0.000 0.406 695 E N 3.153 123.363 120.200 0.018 0.000 2.028 695 E HA 0.292 4.642 4.350 0.001 0.000 0.266 695 E C -0.828 175.793 176.600 0.034 0.000 0.962 695 E CA -0.657 55.757 56.400 0.024 0.000 0.784 695 E CB 0.678 30.389 29.700 0.018 0.000 1.114 695 E HN 0.293 nan 8.360 nan 0.000 0.414 696 V N 1.159 121.101 119.914 0.046 0.000 2.427 696 V HA 0.650 4.771 4.120 0.001 0.000 0.286 696 V C 0.816 176.936 176.094 0.044 0.000 1.034 696 V CA -0.294 62.039 62.300 0.056 0.000 0.893 696 V CB 1.232 33.107 31.823 0.085 0.000 0.982 696 V HN 0.562 nan 8.190 nan 0.000 0.452 697 R N 2.799 123.318 120.500 0.031 0.000 2.334 697 R HA 0.412 4.753 4.340 0.001 0.000 0.216 697 R C 0.484 176.790 176.300 0.010 0.000 0.905 697 R CA 0.935 57.046 56.100 0.019 0.000 1.064 697 R CB -1.077 29.230 30.300 0.012 0.000 1.046 697 R HN 1.098 nan 8.270 nan 0.000 0.508 698 N N -4.041 114.666 118.700 0.011 0.000 3.106 698 N HA 0.078 4.818 4.740 0.001 0.000 0.253 698 N C 0.743 176.246 175.510 -0.012 0.000 1.506 698 N CA 0.091 53.136 53.050 -0.008 0.000 0.876 698 N CB 0.534 39.011 38.487 -0.017 0.000 1.452 698 N HN -0.099 nan 8.380 nan 0.000 0.542 699 T N -2.556 111.971 114.554 -0.044 0.000 2.684 699 T HA -0.157 4.193 4.350 0.001 0.000 0.267 699 T C 1.583 176.261 174.700 -0.037 0.000 1.036 699 T CA 1.869 63.929 62.100 -0.067 0.000 1.148 699 T CB -0.861 67.938 68.868 -0.115 0.000 0.863 699 T HN 0.410 nan 8.240 nan 0.000 0.436 700 S N 1.824 117.509 115.700 -0.025 0.000 2.348 700 S HA 0.048 4.519 4.470 0.001 0.000 0.221 700 S C 2.055 176.680 174.600 0.043 0.000 1.033 700 S CA 1.278 59.476 58.200 -0.003 0.000 1.010 700 S CB -0.661 62.526 63.200 -0.022 0.000 0.891 700 S HN 0.446 nan 8.310 nan 0.000 0.442 701 L N 1.114 122.361 121.223 0.041 0.000 2.081 701 L HA -0.194 4.147 4.340 0.001 0.000 0.212 701 L C 2.736 179.686 176.870 0.134 0.000 1.080 701 L CA 1.343 56.237 54.840 0.089 0.000 0.754 701 L CB -0.756 41.339 42.059 0.061 0.000 0.893 701 L HN 0.325 nan 8.230 nan 0.000 0.433 702 A N -0.114 122.765 122.820 0.098 0.000 1.929 702 A HA -0.023 4.297 4.320 0.001 0.000 0.216 702 A C 2.496 180.142 177.584 0.104 0.000 1.176 702 A CA 1.501 53.616 52.037 0.129 0.000 0.628 702 A CB -0.536 18.520 19.000 0.092 0.000 0.816 702 A HN 0.386 nan 8.150 nan 0.000 0.444 703 A N -1.630 121.218 122.820 0.046 0.000 2.016 703 A HA -0.091 4.229 4.320 0.001 0.000 0.217 703 A C 2.034 179.663 177.584 0.075 0.000 1.162 703 A CA 1.344 53.393 52.037 0.019 0.000 0.662 703 A CB -0.838 18.154 19.000 -0.012 0.000 0.812 703 A HN 0.758 nan 8.150 nan 0.000 0.450 704 H N -0.669 118.409 119.070 0.013 0.000 2.389 704 H HA -0.083 4.474 4.556 0.001 0.000 0.299 704 H C 1.926 177.276 175.328 0.037 0.000 1.081 704 H CA 1.662 57.721 56.048 0.019 0.000 1.345 704 H CB 0.043 29.813 29.762 0.013 0.000 1.393 704 H HN 0.366 nan 8.280 nan 0.000 0.520 705 L N 1.326 122.544 121.223 -0.008 0.000 2.093 705 L HA -0.091 4.249 4.340 0.001 0.000 0.208 705 L C 2.255 179.125 176.870 -0.000 0.000 1.085 705 L CA 1.156 55.974 54.840 -0.037 0.000 0.755 705 L CB -0.594 41.507 42.059 0.069 0.000 0.904 705 L HN 0.279 nan 8.230 nan 0.000 0.435 706 I N -0.924 119.690 120.570 0.074 0.000 2.264 706 I HA -0.307 3.864 4.170 0.001 0.000 0.248 706 I C 2.487 178.608 176.117 0.007 0.000 1.111 706 I CA 1.207 62.557 61.300 0.082 0.000 1.382 706 I CB -0.437 37.624 38.000 0.101 0.000 1.060 706 I HN 0.346 nan 8.210 nan 0.000 0.418 707 Q N 0.691 120.468 119.800 -0.038 0.000 2.046 707 Q HA -0.184 4.157 4.340 0.001 0.000 0.200 707 Q C 2.393 178.334 176.000 -0.099 0.000 0.975 707 Q CA 2.578 58.344 55.803 -0.061 0.000 0.836 707 Q CB -0.156 28.548 28.738 -0.057 0.000 0.896 707 Q HN 0.651 nan 8.270 nan 0.000 0.428 708 T N -4.201 110.237 114.554 -0.193 0.000 2.985 708 T HA 0.149 4.499 4.350 0.001 0.000 0.266 708 T C 1.659 176.307 174.700 -0.087 0.000 1.076 708 T CA 0.930 62.929 62.100 -0.168 0.000 1.135 708 T CB -0.185 68.521 68.868 -0.271 0.000 0.890 708 T HN 0.503 nan 8.240 nan 0.000 0.480 709 G N 1.427 110.188 108.800 -0.066 0.000 2.623 709 G HA2 -0.326 3.634 3.960 0.001 0.000 0.241 709 G HA3 -0.326 3.634 3.960 0.001 0.000 0.241 709 G C 0.490 175.368 174.900 -0.037 0.000 1.114 709 G CA 0.981 46.060 45.100 -0.034 0.000 0.682 709 G HN 0.952 nan 8.290 nan 0.000 0.524 710 T N 0.400 114.928 114.554 -0.043 0.000 2.937 710 T HA 0.645 4.996 4.350 0.001 0.000 0.283 710 T C -0.280 174.402 174.700 -0.030 0.000 1.012 710 T CA -0.265 61.816 62.100 -0.032 0.000 0.997 710 T CB 2.471 71.325 68.868 -0.024 0.000 1.136 710 T HN 0.877 nan 8.240 nan 0.000 0.551 711 L N 2.600 123.815 121.223 -0.013 0.000 2.261 711 L HA 0.452 4.792 4.340 0.001 0.000 0.289 711 L C -2.404 174.472 176.870 0.009 0.000 1.059 711 L CA -1.732 53.110 54.840 0.004 0.000 0.816 711 L CB -0.239 41.826 42.059 0.010 0.000 1.191 711 L HN 0.375 nan 8.230 nan 0.000 0.431 712 P HA -0.012 nan 4.420 nan 0.000 0.264 712 P C -1.132 176.182 177.300 0.023 0.000 1.173 712 P CA 0.079 63.196 63.100 0.028 0.000 0.761 712 P CB 0.331 32.067 31.700 0.060 0.000 0.794 713 V N 4.055 123.979 119.914 0.016 0.000 2.435 713 V HA 0.211 4.332 4.120 0.001 0.000 0.290 713 V C 0.352 176.453 176.094 0.012 0.000 1.030 713 V CA -0.437 61.870 62.300 0.011 0.000 0.881 713 V CB 1.391 33.218 31.823 0.006 0.000 0.983 713 V HN 0.441 nan 8.190 nan 0.000 0.445 714 Q N 3.785 123.592 119.800 0.011 0.000 2.465 714 Q HA 0.335 4.676 4.340 0.001 0.000 0.237 714 Q C -0.111 175.893 176.000 0.006 0.000 1.051 714 Q CA -0.607 55.202 55.803 0.009 0.000 0.874 714 Q CB 1.094 29.838 28.738 0.009 0.000 1.207 714 Q HN 0.737 nan 8.270 nan 0.000 0.508 715 R N 1.299 121.802 120.500 0.005 0.000 2.230 715 R HA 0.546 4.886 4.340 0.001 0.000 0.337 715 R C -0.320 175.982 176.300 0.003 0.000 1.063 715 R CA -0.192 55.910 56.100 0.004 0.000 0.935 715 R CB 0.611 30.913 30.300 0.003 0.000 1.121 715 R HN 0.390 nan 8.270 nan 0.000 0.486 716 A N 0.000 122.822 122.820 0.003 0.000 2.254 716 A HA 0.000 4.321 4.320 0.001 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