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 3ebb_1_A DATA FIRST_RESID 532 DATA SEQUENCE NIYFPKKEAV TFDQANPTQI LGKLKELNGT APEEKKLTED DLILLEKILS DATA SEQUENCE LICNSSSEKP TVQQLQILWK AINCPEDIVF PALDILRLSI KHPSVNENFC DATA SEQUENCE NEKEGAQFSS HLINLLNPKG KPANQLLALR TFCNCFVGQA GQKLXXSQRE DATA SEQUENCE SLXSHAIELK SGSNKNIHIA LATLALNYSV CFHKDHNIEG KAQCLSLIST DATA SEQUENCE ILEVVQDLEA TFRLLVALGT LISDDSNAVQ LAKSLGVDSQ IKKYSSVSEP DATA SEQUENCE AKVSECCRFI LNLL 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 532 N HA 0.000 nan 4.740 nan 0.000 0.220 532 N C 0.000 175.129 175.510 -0.634 0.000 1.280 532 N CA 0.000 52.565 53.050 -0.808 0.000 0.885 532 N CB 0.000 37.460 38.487 -1.711 0.000 1.341 533 I N -3.226 116.919 120.570 -0.709 0.000 3.444 533 I HA 0.142 4.314 4.170 0.004 0.000 0.287 533 I C 0.008 175.739 176.117 -0.644 0.000 1.302 533 I CA 0.536 61.457 61.300 -0.632 0.000 1.368 533 I CB -0.485 37.140 38.000 -0.626 0.000 1.048 533 I HN 0.437 nan 8.210 nan 0.000 0.487 534 Y N 1.887 122.053 120.300 -0.224 0.000 2.464 534 Y HA 0.359 4.911 4.550 0.003 0.000 0.288 534 Y C 0.622 176.525 175.900 0.006 0.000 1.133 534 Y CA -0.388 57.693 58.100 -0.033 0.000 1.223 534 Y CB -0.004 38.517 38.460 0.101 0.000 1.187 534 Y HN 0.312 nan 8.280 nan 0.000 0.539 535 F N -2.409 117.515 119.950 -0.043 0.000 2.741 535 F HA 0.724 5.252 4.527 0.002 0.000 0.311 535 F C -3.424 172.286 175.800 -0.150 0.000 1.149 535 F CA -3.142 54.796 58.000 -0.104 0.000 0.930 535 F CB 0.661 39.602 39.000 -0.099 0.000 1.312 535 F HN -0.385 nan 8.300 nan 0.000 0.450 536 P HA 0.183 nan 4.420 nan 0.000 0.281 536 P C -1.040 176.228 177.300 -0.054 0.000 1.252 536 P CA -0.291 62.786 63.100 -0.037 0.000 0.778 536 P CB 1.210 32.619 31.700 -0.485 0.000 0.895 537 K N 3.032 123.415 120.400 -0.028 0.000 2.326 537 K HA 0.097 4.419 4.320 0.004 0.000 0.275 537 K C 1.085 177.683 176.600 -0.003 0.000 1.018 537 K CA -0.125 56.150 56.287 -0.021 0.000 0.962 537 K CB 0.929 33.409 32.500 -0.033 0.000 0.953 537 K HN 0.364 nan 8.250 nan 0.000 0.475 538 K N 1.584 121.993 120.400 0.016 0.000 2.373 538 K HA 0.167 4.490 4.320 0.004 0.000 0.200 538 K C 0.077 176.693 176.600 0.027 0.000 1.054 538 K CA 0.330 56.648 56.287 0.052 0.000 1.065 538 K CB 1.013 33.547 32.500 0.056 0.000 0.886 538 K HN 0.578 nan 8.250 nan 0.000 0.546 539 E N 0.098 120.298 120.200 0.000 0.000 2.393 539 E HA 0.514 4.866 4.350 0.004 0.000 0.273 539 E C -1.237 175.342 176.600 -0.035 0.000 0.918 539 E CA -0.753 55.644 56.400 -0.006 0.000 0.773 539 E CB 2.381 32.080 29.700 -0.002 0.000 1.275 539 E HN 0.060 nan 8.360 nan 0.000 0.451 540 A N 1.178 123.978 122.820 -0.033 0.000 2.483 540 A HA 0.225 4.547 4.320 0.004 0.000 0.238 540 A C -0.079 177.460 177.584 -0.075 0.000 1.070 540 A CA -0.173 51.819 52.037 -0.076 0.000 0.770 540 A CB 0.287 19.289 19.000 0.003 0.000 1.008 540 A HN 0.285 nan 8.150 nan 0.000 0.497 541 V N 2.605 122.446 119.914 -0.121 0.000 2.407 541 V HA 0.521 4.644 4.120 0.004 0.000 0.278 541 V C 0.756 176.748 176.094 -0.170 0.000 1.037 541 V CA 0.314 62.530 62.300 -0.139 0.000 0.900 541 V CB 1.123 32.851 31.823 -0.158 0.000 0.983 541 V HN 1.152 nan 8.190 nan 0.000 0.459 542 T N 1.482 115.924 114.554 -0.187 0.000 2.930 542 T HA 0.711 5.063 4.350 0.004 0.000 0.290 542 T C -0.819 173.693 174.700 -0.312 0.000 1.052 542 T CA -0.592 61.431 62.100 -0.130 0.000 1.017 542 T CB 1.539 70.414 68.868 0.011 0.000 1.137 542 T HN 0.136 nan 8.240 nan 0.000 0.511 543 F N 1.528 121.510 119.950 0.054 0.000 2.313 543 F HA 0.375 4.903 4.527 0.002 0.000 0.369 543 F C 0.593 176.421 175.800 0.046 0.000 1.109 543 F CA -0.803 57.226 58.000 0.048 0.000 1.132 543 F CB 1.061 40.091 39.000 0.050 0.000 1.291 543 F HN 0.588 nan 8.300 nan 0.000 0.496 544 D N 0.074 120.556 120.400 0.136 0.000 2.417 544 D HA -0.032 4.610 4.640 0.004 0.000 0.207 544 D C 0.969 177.323 176.300 0.091 0.000 1.075 544 D CA 0.337 54.393 54.000 0.094 0.000 0.851 544 D CB 0.186 41.014 40.800 0.046 0.000 0.976 544 D HN 0.407 nan 8.370 nan 0.000 0.505 545 Q N 1.443 121.308 119.800 0.107 0.000 2.330 545 Q HA 0.345 4.688 4.340 0.004 0.000 0.279 545 Q C -0.627 175.421 176.000 0.080 0.000 1.024 545 Q CA -0.023 55.832 55.803 0.086 0.000 0.900 545 Q CB 1.077 29.873 28.738 0.096 0.000 1.221 545 Q HN -0.032 nan 8.270 nan 0.000 0.396 546 A N 3.527 126.383 122.820 0.061 0.000 2.446 546 A HA 0.366 4.689 4.320 0.004 0.000 0.282 546 A C -1.024 176.586 177.584 0.043 0.000 1.102 546 A CA -0.805 51.264 52.037 0.053 0.000 0.737 546 A CB 0.953 19.982 19.000 0.050 0.000 1.212 546 A HN 0.706 nan 8.150 nan 0.000 0.434 547 N N 4.285 123.010 118.700 0.042 0.000 2.800 547 N HA 0.329 5.071 4.740 0.004 0.000 0.240 547 N C -1.768 173.760 175.510 0.030 0.000 1.096 547 N CA -2.202 50.868 53.050 0.034 0.000 0.877 547 N CB 1.550 40.057 38.487 0.034 0.000 1.138 547 N HN 0.310 nan 8.380 nan 0.000 0.509 548 P HA -0.107 nan 4.420 nan 0.000 0.218 548 P C 1.031 178.339 177.300 0.014 0.000 1.148 548 P CA 1.173 64.285 63.100 0.019 0.000 0.822 548 P CB 0.305 32.015 31.700 0.017 0.000 0.784 549 T N 0.379 114.941 114.554 0.015 0.000 2.635 549 T HA -0.216 4.137 4.350 0.004 0.000 0.267 549 T C 2.084 176.791 174.700 0.012 0.000 1.040 549 T CA 1.540 63.647 62.100 0.011 0.000 1.156 549 T CB -0.687 68.189 68.868 0.013 0.000 0.863 549 T HN 0.300 nan 8.240 nan 0.000 0.430 550 Q N -0.111 119.701 119.800 0.020 0.000 2.119 550 Q HA 0.022 4.364 4.340 0.004 0.000 0.201 550 Q C 2.438 178.453 176.000 0.026 0.000 0.972 550 Q CA 0.991 56.811 55.803 0.028 0.000 0.847 550 Q CB -0.288 28.475 28.738 0.040 0.000 0.903 550 Q HN 0.546 nan 8.270 nan 0.000 0.433 551 I N 0.484 121.067 120.570 0.022 0.000 2.142 551 I HA -0.320 3.853 4.170 0.004 0.000 0.240 551 I C 2.271 178.372 176.117 -0.027 0.000 1.078 551 I CA 1.134 62.438 61.300 0.006 0.000 1.343 551 I CB -0.284 37.723 38.000 0.011 0.000 1.046 551 I HN 0.234 nan 8.210 nan 0.000 0.405 552 L N 0.465 121.677 121.223 -0.018 0.000 2.046 552 L HA -0.163 4.179 4.340 0.004 0.000 0.208 552 L C 2.677 179.528 176.870 -0.032 0.000 1.077 552 L CA 1.685 56.509 54.840 -0.027 0.000 0.747 552 L CB -1.134 40.916 42.059 -0.015 0.000 0.896 552 L HN 0.362 nan 8.230 nan 0.000 0.432 553 G N 0.018 108.807 108.800 -0.019 0.000 2.529 553 G HA2 -0.374 3.588 3.960 0.004 0.000 0.219 553 G HA3 -0.374 3.588 3.960 0.004 0.000 0.219 553 G C 1.643 176.523 174.900 -0.032 0.000 1.177 553 G CA 1.219 46.309 45.100 -0.016 0.000 0.773 553 G HN 0.186 nan 8.290 nan 0.000 0.573 554 K N -0.142 120.233 120.400 -0.043 0.000 2.103 554 K HA 0.146 4.469 4.320 0.004 0.000 0.204 554 K C 2.369 178.875 176.600 -0.158 0.000 1.052 554 K CA 0.605 56.844 56.287 -0.080 0.000 0.945 554 K CB -0.590 31.870 32.500 -0.066 0.000 0.722 554 K HN 0.266 nan 8.250 nan 0.000 0.443 555 L N 1.135 122.262 121.223 -0.159 0.000 1.990 555 L HA -0.249 4.094 4.340 0.004 0.000 0.213 555 L C 1.802 178.606 176.870 -0.109 0.000 1.072 555 L CA 1.952 56.698 54.840 -0.157 0.000 0.755 555 L CB -0.282 41.707 42.059 -0.116 0.000 0.889 555 L HN 0.095 nan 8.230 nan 0.000 0.432 556 K N -0.779 119.577 120.400 -0.074 0.000 2.026 556 K HA -0.240 4.083 4.320 0.004 0.000 0.208 556 K C 2.079 178.648 176.600 -0.051 0.000 1.048 556 K CA 1.742 57.997 56.287 -0.053 0.000 0.929 556 K CB -0.265 32.213 32.500 -0.036 0.000 0.713 556 K HN 0.466 nan 8.250 nan 0.000 0.439 557 E N 1.222 121.392 120.200 -0.051 0.000 2.038 557 E HA -0.198 4.154 4.350 0.004 0.000 0.195 557 E C 1.937 178.507 176.600 -0.049 0.000 1.000 557 E CA 1.157 57.533 56.400 -0.040 0.000 0.803 557 E CB 0.010 29.693 29.700 -0.030 0.000 0.750 557 E HN 0.207 nan 8.360 nan 0.000 0.448 558 L N 0.711 121.887 121.223 -0.079 0.000 2.217 558 L HA -0.089 4.254 4.340 0.004 0.000 0.211 558 L C 2.381 179.206 176.870 -0.076 0.000 1.107 558 L CA 0.676 55.465 54.840 -0.084 0.000 0.783 558 L CB -0.441 41.529 42.059 -0.147 0.000 0.919 558 L HN 0.238 nan 8.230 nan 0.000 0.442 559 N N 0.868 119.520 118.700 -0.079 0.000 2.205 559 N HA -0.163 4.580 4.740 0.004 0.000 0.186 559 N C 1.831 177.314 175.510 -0.044 0.000 1.015 559 N CA 1.495 54.507 53.050 -0.064 0.000 0.862 559 N CB -0.181 38.270 38.487 -0.060 0.000 0.986 559 N HN 0.241 nan 8.380 nan 0.000 0.429 560 G N -1.707 107.070 108.800 -0.038 0.000 2.448 560 G HA2 -0.173 3.789 3.960 0.004 0.000 0.219 560 G HA3 -0.173 3.789 3.960 0.004 0.000 0.219 560 G C 1.277 176.163 174.900 -0.023 0.000 1.127 560 G CA 1.290 46.374 45.100 -0.027 0.000 0.766 560 G HN 0.386 nan 8.290 nan 0.000 0.552 561 T N 0.939 115.478 114.554 -0.025 0.000 3.100 561 T HA 0.480 4.832 4.350 0.004 0.000 0.253 561 T C 1.299 175.986 174.700 -0.020 0.000 1.118 561 T CA 0.312 62.400 62.100 -0.019 0.000 1.058 561 T CB 0.177 69.035 68.868 -0.015 0.000 0.953 561 T HN 0.414 nan 8.240 nan 0.000 0.515 562 A N 3.331 126.135 122.820 -0.027 0.000 2.407 562 A HA 0.495 4.818 4.320 0.004 0.000 0.248 562 A C -2.085 175.486 177.584 -0.022 0.000 1.082 562 A CA -1.458 50.562 52.037 -0.028 0.000 0.785 562 A CB -0.004 18.974 19.000 -0.037 0.000 1.020 562 A HN 0.123 nan 8.150 nan 0.000 0.489 563 P HA 0.060 nan 4.420 nan 0.000 0.268 563 P C 0.394 177.684 177.300 -0.017 0.000 1.205 563 P CA -0.025 63.066 63.100 -0.016 0.000 0.771 563 P CB 0.839 32.530 31.700 -0.014 0.000 0.858 564 E N 2.299 122.491 120.200 -0.014 0.000 2.086 564 E HA -0.252 4.100 4.350 0.004 0.000 0.200 564 E C 1.466 178.057 176.600 -0.014 0.000 1.012 564 E CA 1.817 58.209 56.400 -0.013 0.000 0.812 564 E CB -0.426 29.268 29.700 -0.010 0.000 0.743 564 E HN 0.370 nan 8.360 nan 0.000 0.453 565 E N -0.227 119.965 120.200 -0.013 0.000 2.268 565 E HA -0.102 4.250 4.350 0.004 0.000 0.195 565 E C 1.457 178.046 176.600 -0.019 0.000 0.995 565 E CA 0.696 57.088 56.400 -0.013 0.000 0.836 565 E CB 0.083 29.777 29.700 -0.010 0.000 0.763 565 E HN 0.204 nan 8.360 nan 0.000 0.491 566 K N 0.608 120.994 120.400 -0.024 0.000 2.367 566 K HA 0.076 4.399 4.320 0.004 0.000 0.194 566 K C 0.793 177.372 176.600 -0.036 0.000 1.027 566 K CA -0.110 56.157 56.287 -0.033 0.000 1.075 566 K CB 0.448 32.925 32.500 -0.037 0.000 0.845 566 K HN -0.031 nan 8.250 nan 0.000 0.529 567 K N 1.881 122.263 120.400 -0.030 0.000 2.451 567 K HA 0.053 4.375 4.320 0.004 0.000 0.280 567 K C -0.272 176.310 176.600 -0.029 0.000 1.020 567 K CA -0.029 56.239 56.287 -0.031 0.000 1.008 567 K CB 0.313 32.798 32.500 -0.025 0.000 0.917 567 K HN -0.026 nan 8.250 nan 0.000 0.478 568 L N 4.293 125.496 121.223 -0.034 0.000 2.416 568 L HA 0.090 4.433 4.340 0.004 0.000 0.272 568 L C 1.025 177.882 176.870 -0.022 0.000 1.161 568 L CA -0.450 54.373 54.840 -0.028 0.000 0.845 568 L CB 0.818 42.857 42.059 -0.034 0.000 1.119 568 L HN 0.825 nan 8.230 nan 0.000 0.464 569 T N -1.105 113.440 114.554 -0.015 0.000 2.766 569 T HA 0.203 4.556 4.350 0.004 0.000 0.295 569 T C 1.324 176.017 174.700 -0.012 0.000 1.024 569 T CA 0.012 62.105 62.100 -0.012 0.000 1.018 569 T CB 1.092 69.956 68.868 -0.007 0.000 1.002 569 T HN 0.724 nan 8.240 nan 0.000 0.532 570 E N 0.704 120.897 120.200 -0.011 0.000 2.097 570 E HA -0.209 4.144 4.350 0.004 0.000 0.196 570 E C 1.711 178.306 176.600 -0.008 0.000 1.000 570 E CA 1.976 58.370 56.400 -0.010 0.000 0.804 570 E CB -1.359 28.336 29.700 -0.008 0.000 0.740 570 E HN 0.848 nan 8.360 nan 0.000 0.454 571 D N 0.800 121.197 120.400 -0.006 0.000 2.117 571 D HA -0.115 4.527 4.640 0.004 0.000 0.197 571 D C 1.703 178.002 176.300 -0.003 0.000 0.987 571 D CA 1.297 55.295 54.000 -0.004 0.000 0.829 571 D CB -0.377 40.422 40.800 -0.002 0.000 0.961 571 D HN 0.432 nan 8.370 nan 0.000 0.460 572 D N 0.187 120.586 120.400 -0.003 0.000 2.123 572 D HA -0.130 4.512 4.640 0.004 0.000 0.196 572 D C 2.335 178.632 176.300 -0.005 0.000 0.992 572 D CA 0.532 54.531 54.000 -0.001 0.000 0.833 572 D CB -0.338 40.459 40.800 -0.004 0.000 0.954 572 D HN 0.258 nan 8.370 nan 0.000 0.455 573 L N 0.438 121.654 121.223 -0.011 0.000 2.083 573 L HA -0.123 4.219 4.340 0.004 0.000 0.209 573 L C 2.574 179.438 176.870 -0.011 0.000 1.083 573 L CA 0.614 55.445 54.840 -0.015 0.000 0.752 573 L CB -0.309 41.738 42.059 -0.019 0.000 0.899 573 L HN 0.012 nan 8.230 nan 0.000 0.433 574 I N -0.251 120.314 120.570 -0.008 0.000 2.226 574 I HA -0.320 3.852 4.170 0.004 0.000 0.245 574 I C 2.391 178.505 176.117 -0.004 0.000 1.100 574 I CA 1.414 62.711 61.300 -0.006 0.000 1.374 574 I CB -0.250 37.747 38.000 -0.005 0.000 1.057 574 I HN 0.218 nan 8.210 nan 0.000 0.413 575 L N 0.002 121.224 121.223 -0.001 0.000 2.093 575 L HA -0.191 4.152 4.340 0.004 0.000 0.208 575 L C 2.490 179.362 176.870 0.003 0.000 1.085 575 L CA 1.131 55.972 54.840 0.002 0.000 0.755 575 L CB -0.467 41.596 42.059 0.007 0.000 0.904 575 L HN 0.256 nan 8.230 nan 0.000 0.435 576 L N -0.394 120.830 121.223 0.002 0.000 2.056 576 L HA -0.214 4.129 4.340 0.004 0.000 0.207 576 L C 2.603 179.472 176.870 -0.003 0.000 1.078 576 L CA 1.243 56.084 54.840 0.002 0.000 0.749 576 L CB -0.433 41.623 42.059 -0.005 0.000 0.901 576 L HN 0.318 nan 8.230 nan 0.000 0.433 577 E N 0.527 120.723 120.200 -0.006 0.000 2.118 577 E HA -0.251 4.101 4.350 0.004 0.000 0.195 577 E C 2.135 178.732 176.600 -0.005 0.000 0.992 577 E CA 1.262 57.659 56.400 -0.006 0.000 0.804 577 E CB 0.164 29.860 29.700 -0.006 0.000 0.741 577 E HN 0.369 nan 8.360 nan 0.000 0.458 578 K N 0.144 120.541 120.400 -0.005 0.000 2.057 578 K HA -0.128 4.195 4.320 0.004 0.000 0.207 578 K C 2.188 178.780 176.600 -0.014 0.000 1.049 578 K CA 1.399 57.681 56.287 -0.008 0.000 0.931 578 K CB -0.138 32.357 32.500 -0.008 0.000 0.714 578 K HN 0.228 nan 8.250 nan 0.000 0.440 579 I N 0.816 121.379 120.570 -0.013 0.000 2.163 579 I HA -0.304 3.869 4.170 0.004 0.000 0.243 579 I C 2.263 178.370 176.117 -0.017 0.000 1.085 579 I CA 0.887 62.175 61.300 -0.021 0.000 1.347 579 I CB -0.275 37.722 38.000 -0.004 0.000 1.044 579 I HN 0.104 nan 8.210 nan 0.000 0.408 580 L N 0.404 121.625 121.223 -0.005 0.000 2.083 580 L HA -0.158 4.185 4.340 0.004 0.000 0.209 580 L C 2.673 179.546 176.870 0.005 0.000 1.083 580 L CA 1.715 56.557 54.840 0.003 0.000 0.752 580 L CB -0.786 41.276 42.059 0.004 0.000 0.899 580 L HN 0.109 nan 8.230 nan 0.000 0.433 581 S N -0.565 115.135 115.700 0.001 0.000 2.353 581 S HA -0.194 4.279 4.470 0.004 0.000 0.222 581 S C 1.972 176.575 174.600 0.005 0.000 1.035 581 S CA 1.557 59.759 58.200 0.004 0.000 1.025 581 S CB -0.410 62.790 63.200 0.001 0.000 0.902 581 S HN 0.393 nan 8.310 nan 0.000 0.440 582 L N 0.897 122.116 121.223 -0.007 0.000 2.017 582 L HA -0.133 4.209 4.340 0.004 0.000 0.208 582 L C 2.237 179.113 176.870 0.011 0.000 1.073 582 L CA 0.907 55.741 54.840 -0.009 0.000 0.745 582 L CB -0.566 41.462 42.059 -0.053 0.000 0.894 582 L HN 0.307 nan 8.230 nan 0.000 0.432 583 I N -0.587 119.987 120.570 0.006 0.000 2.163 583 I HA -0.268 3.904 4.170 0.004 0.000 0.240 583 I C 2.649 178.797 176.117 0.052 0.000 1.081 583 I CA 1.267 62.594 61.300 0.046 0.000 1.353 583 I CB -1.420 36.604 38.000 0.040 0.000 1.054 583 I HN 0.369 nan 8.210 nan 0.000 0.407 584 C N 1.105 120.427 119.300 0.036 0.000 2.432 584 C HA -0.061 4.402 4.460 0.004 0.000 0.280 584 C C 2.183 177.192 174.990 0.033 0.000 1.353 584 C CA 0.481 59.520 59.018 0.035 0.000 1.766 584 C CB -1.228 26.529 27.740 0.027 0.000 1.924 584 C HN 0.517 nan 8.230 nan 0.000 0.509 585 N N 0.833 119.551 118.700 0.031 0.000 2.336 585 N HA 0.001 4.744 4.740 0.004 0.000 0.189 585 N C 0.506 176.038 175.510 0.036 0.000 1.113 585 N CA 0.334 53.401 53.050 0.029 0.000 0.858 585 N CB -0.033 38.467 38.487 0.023 0.000 0.970 585 N HN 0.400 nan 8.380 nan 0.000 0.471 586 S N 0.176 115.906 115.700 0.050 0.000 3.559 586 S HA -0.189 4.284 4.470 0.004 0.000 0.369 586 S C 0.403 175.042 174.600 0.065 0.000 0.987 586 S CA 0.437 58.675 58.200 0.064 0.000 1.187 586 S CB -1.695 61.532 63.200 0.046 0.000 0.914 586 S HN 0.471 nan 8.310 nan 0.000 0.480 587 S N 1.035 116.777 115.700 0.070 0.000 2.573 587 S HA 0.344 4.817 4.470 0.004 0.000 0.277 587 S C 1.442 176.098 174.600 0.092 0.000 1.346 587 S CA 0.086 58.325 58.200 0.064 0.000 1.034 587 S CB 0.702 63.930 63.200 0.047 0.000 0.879 587 S HN 0.960 nan 8.310 nan 0.000 0.528 588 S N 1.396 117.135 115.700 0.065 0.000 2.562 588 S HA 0.127 4.599 4.470 0.004 0.000 0.221 588 S C 0.288 174.935 174.600 0.078 0.000 0.975 588 S CA -0.264 57.974 58.200 0.063 0.000 0.918 588 S CB -0.114 63.106 63.200 0.034 0.000 0.772 588 S HN 0.618 nan 8.310 nan 0.000 0.531 589 E N 1.258 121.502 120.200 0.073 0.000 2.301 589 E HA 0.460 4.812 4.350 0.004 0.000 0.275 589 E C -0.673 175.968 176.600 0.069 0.000 1.030 589 E CA -0.731 55.702 56.400 0.055 0.000 0.852 589 E CB 1.048 30.762 29.700 0.024 0.000 1.060 589 E HN 0.462 nan 8.360 nan 0.000 0.401 590 K N 2.241 122.675 120.400 0.057 0.000 2.174 590 K HA 0.340 4.663 4.320 0.004 0.000 0.275 590 K C -2.345 174.217 176.600 -0.063 0.000 1.015 590 K CA -1.701 54.606 56.287 0.033 0.000 0.933 590 K CB 0.603 33.140 32.500 0.062 0.000 1.025 590 K HN 0.289 nan 8.250 nan 0.000 0.463 591 P HA -0.025 nan 4.420 nan 0.000 0.269 591 P C -0.638 176.625 177.300 -0.062 0.000 1.215 591 P CA -0.327 62.709 63.100 -0.107 0.000 0.780 591 P CB 0.487 32.108 31.700 -0.132 0.000 0.898 592 T N -2.111 112.417 114.554 -0.044 0.000 2.849 592 T HA 0.145 4.498 4.350 0.004 0.000 0.284 592 T C 1.408 176.082 174.700 -0.045 0.000 1.004 592 T CA -0.308 61.770 62.100 -0.036 0.000 1.021 592 T CB 0.423 69.276 68.868 -0.025 0.000 1.013 592 T HN 0.246 nan 8.240 nan 0.000 0.527 593 V N -0.204 119.679 119.914 -0.052 0.000 2.490 593 V HA -0.174 3.948 4.120 0.004 0.000 0.250 593 V C 2.540 178.607 176.094 -0.045 0.000 1.061 593 V CA 1.834 64.092 62.300 -0.070 0.000 1.064 593 V CB -1.412 30.365 31.823 -0.077 0.000 0.670 593 V HN 0.987 nan 8.190 nan 0.000 0.461 594 Q N -0.039 119.746 119.800 -0.025 0.000 2.050 594 Q HA -0.282 4.060 4.340 0.004 0.000 0.202 594 Q C 2.469 178.476 176.000 0.012 0.000 0.980 594 Q CA 2.433 58.233 55.803 -0.005 0.000 0.840 594 Q CB -0.177 28.558 28.738 -0.005 0.000 0.898 594 Q HN 0.807 nan 8.270 nan 0.000 0.424 595 Q N -0.093 119.711 119.800 0.006 0.000 2.084 595 Q HA -0.130 4.213 4.340 0.004 0.000 0.202 595 Q C 2.179 178.216 176.000 0.061 0.000 0.978 595 Q CA 1.299 57.116 55.803 0.023 0.000 0.844 595 Q CB 0.003 28.744 28.738 0.004 0.000 0.898 595 Q HN 0.417 nan 8.270 nan 0.000 0.426 596 L N 0.226 121.476 121.223 0.045 0.000 2.093 596 L HA -0.201 4.141 4.340 0.004 0.000 0.208 596 L C 2.330 179.299 176.870 0.165 0.000 1.085 596 L CA 1.083 55.982 54.840 0.099 0.000 0.755 596 L CB -0.415 41.591 42.059 -0.088 0.000 0.904 596 L HN 0.304 nan 8.230 nan 0.000 0.435 597 Q N -0.165 119.685 119.800 0.083 0.000 2.124 597 Q HA -0.193 4.149 4.340 0.004 0.000 0.202 597 Q C 2.243 178.367 176.000 0.207 0.000 0.977 597 Q CA 1.160 57.048 55.803 0.142 0.000 0.850 597 Q CB 0.026 28.806 28.738 0.070 0.000 0.901 597 Q HN 0.417 nan 8.270 nan 0.000 0.429 598 I N 0.413 121.065 120.570 0.136 0.000 2.252 598 I HA -0.201 3.972 4.170 0.004 0.000 0.245 598 I C 2.233 178.425 176.117 0.126 0.000 1.102 598 I CA 0.815 62.177 61.300 0.104 0.000 1.385 598 I CB -1.025 37.009 38.000 0.058 0.000 1.064 598 I HN 0.267 nan 8.210 nan 0.000 0.414 599 L N 0.633 121.963 121.223 0.179 0.000 2.042 599 L HA -0.216 4.127 4.340 0.004 0.000 0.210 599 L C 2.429 179.446 176.870 0.245 0.000 1.076 599 L CA 1.815 56.768 54.840 0.188 0.000 0.749 599 L CB -0.957 41.242 42.059 0.234 0.000 0.893 599 L HN 0.407 nan 8.230 nan 0.000 0.432 600 W N 0.785 122.204 121.300 0.199 0.000 2.338 600 W HA -0.298 4.366 4.660 0.006 0.000 0.304 600 W C 2.438 178.988 176.519 0.051 0.000 1.212 600 W CA 1.971 59.420 57.345 0.173 0.000 1.264 600 W CB -0.058 29.548 29.460 0.242 0.000 1.142 600 W HN 0.293 nan 8.180 nan 0.000 0.512 601 K N 0.647 121.073 120.400 0.044 0.000 2.026 601 K HA -0.191 4.131 4.320 0.004 0.000 0.208 601 K C 2.230 178.733 176.600 -0.162 0.000 1.048 601 K CA 1.917 58.139 56.287 -0.108 0.000 0.929 601 K CB -0.521 31.983 32.500 0.007 0.000 0.713 601 K HN 0.058 nan 8.250 nan 0.000 0.439 602 A N 1.933 124.703 122.820 -0.083 0.000 1.933 602 A HA -0.131 4.191 4.320 0.004 0.000 0.218 602 A C 2.061 179.569 177.584 -0.127 0.000 1.175 602 A CA 1.673 53.657 52.037 -0.088 0.000 0.628 602 A CB -0.774 18.198 19.000 -0.047 0.000 0.814 602 A HN 0.619 nan 8.150 nan 0.000 0.444 603 I N -4.367 116.107 120.570 -0.160 0.000 3.564 603 I HA 0.070 4.242 4.170 0.004 0.000 0.294 603 I C 0.760 176.771 176.117 -0.177 0.000 1.289 603 I CA 0.811 62.028 61.300 -0.139 0.000 1.325 603 I CB -0.216 37.738 38.000 -0.077 0.000 1.039 603 I HN 0.104 nan 8.210 nan 0.000 0.474 604 N N 0.713 119.184 118.700 -0.382 0.000 2.235 604 N HA 0.177 4.919 4.740 0.004 0.000 0.209 604 N C 0.201 175.597 175.510 -0.190 0.000 1.122 604 N CA -0.123 52.693 53.050 -0.390 0.000 0.845 604 N CB 0.349 38.431 38.487 -0.674 0.000 1.004 604 N HN 0.362 nan 8.380 nan 0.000 0.499 605 C N 1.487 120.704 119.300 -0.138 0.000 2.633 605 C HA 0.244 4.707 4.460 0.004 0.000 0.345 605 C C -1.764 173.188 174.990 -0.063 0.000 1.384 605 C CA -0.778 58.184 59.018 -0.093 0.000 2.418 605 C CB 0.393 28.078 27.740 -0.091 0.000 2.425 605 C HN 0.243 nan 8.230 nan 0.000 0.705 606 P HA 0.064 nan 4.420 nan 0.000 0.265 606 P C 0.335 177.622 177.300 -0.022 0.000 1.193 606 P CA 0.554 63.636 63.100 -0.030 0.000 0.765 606 P CB 0.240 31.925 31.700 -0.025 0.000 0.823 607 E N 1.854 122.046 120.200 -0.013 0.000 2.219 607 E HA -0.240 4.113 4.350 0.004 0.000 0.198 607 E C 1.187 177.800 176.600 0.022 0.000 0.998 607 E CA 1.381 57.777 56.400 -0.007 0.000 0.818 607 E CB -0.101 29.590 29.700 -0.015 0.000 0.741 607 E HN 0.632 nan 8.360 nan 0.000 0.477 608 D N 0.620 121.034 120.400 0.023 0.000 2.317 608 D HA -0.132 4.511 4.640 0.004 0.000 0.211 608 D C 1.662 178.012 176.300 0.084 0.000 0.966 608 D CA 0.639 54.670 54.000 0.053 0.000 0.876 608 D CB -0.228 40.592 40.800 0.033 0.000 0.927 608 D HN 0.474 nan 8.370 nan 0.000 0.519 609 I N -3.341 117.242 120.570 0.021 0.000 4.102 609 I HA 0.284 4.457 4.170 0.004 0.000 0.325 609 I C 1.178 177.201 176.117 -0.156 0.000 1.471 609 I CA -0.452 60.812 61.300 -0.061 0.000 1.133 609 I CB 0.871 38.825 38.000 -0.077 0.000 1.184 609 I HN -0.159 nan 8.210 nan 0.000 0.451 610 V N 1.658 121.531 119.914 -0.069 0.000 3.129 610 V HA -0.137 3.986 4.120 0.004 0.000 0.259 610 V C 2.281 178.314 176.094 -0.101 0.000 1.116 610 V CA 1.573 63.818 62.300 -0.091 0.000 1.127 610 V CB -0.427 31.367 31.823 -0.048 0.000 0.742 610 V HN 0.652 nan 8.190 nan 0.000 0.474 611 F N 1.678 121.593 119.950 -0.058 0.000 2.154 611 F HA -0.045 4.483 4.527 0.003 0.000 0.301 611 F C -0.251 175.518 175.800 -0.052 0.000 1.087 611 F CA 1.573 59.536 58.000 -0.061 0.000 1.274 611 F CB -2.669 36.296 39.000 -0.059 0.000 1.009 611 F HN 0.289 nan 8.300 nan 0.000 0.485 612 P HA -0.131 nan 4.420 nan 0.000 0.216 612 P C 1.767 178.988 177.300 -0.132 0.000 1.150 612 P CA 2.482 65.407 63.100 -0.291 0.000 0.837 612 P CB -0.267 31.200 31.700 -0.389 0.000 0.786 613 A N -0.691 122.044 122.820 -0.141 0.000 1.930 613 A HA -0.119 4.204 4.320 0.004 0.000 0.217 613 A C 2.197 179.749 177.584 -0.054 0.000 1.175 613 A CA 1.167 53.154 52.037 -0.084 0.000 0.627 613 A CB -1.602 17.345 19.000 -0.089 0.000 0.815 613 A HN 0.105 nan 8.150 nan 0.000 0.443 614 L N -0.620 120.575 121.223 -0.047 0.000 2.083 614 L HA -0.192 4.151 4.340 0.004 0.000 0.209 614 L C 2.259 179.116 176.870 -0.022 0.000 1.083 614 L CA 1.498 56.314 54.840 -0.040 0.000 0.752 614 L CB -0.482 41.557 42.059 -0.033 0.000 0.899 614 L HN 0.328 nan 8.230 nan 0.000 0.433 615 D N 0.349 120.753 120.400 0.007 0.000 2.144 615 D HA -0.142 4.500 4.640 0.004 0.000 0.200 615 D C 2.224 178.532 176.300 0.013 0.000 0.978 615 D CA 1.088 55.101 54.000 0.022 0.000 0.833 615 D CB 0.060 40.894 40.800 0.057 0.000 0.961 615 D HN 0.254 nan 8.370 nan 0.000 0.470 616 I N 0.157 120.727 120.570 -0.001 0.000 2.179 616 I HA -0.249 3.924 4.170 0.004 0.000 0.242 616 I C 2.400 178.521 176.117 0.006 0.000 1.088 616 I CA 0.504 61.806 61.300 0.004 0.000 1.357 616 I CB -0.214 37.783 38.000 -0.005 0.000 1.051 616 I HN 0.074 nan 8.210 nan 0.000 0.409 617 L N 0.997 122.212 121.223 -0.014 0.000 2.042 617 L HA -0.215 4.128 4.340 0.004 0.000 0.210 617 L C 2.661 179.532 176.870 0.001 0.000 1.076 617 L CA 1.794 56.615 54.840 -0.033 0.000 0.749 617 L CB -0.726 41.292 42.059 -0.067 0.000 0.893 617 L HN 0.128 nan 8.230 nan 0.000 0.432 618 R N -0.107 120.395 120.500 0.004 0.000 2.091 618 R HA -0.166 4.177 4.340 0.004 0.000 0.238 618 R C 2.220 178.562 176.300 0.069 0.000 1.136 618 R CA 2.178 58.296 56.100 0.030 0.000 0.959 618 R CB -0.727 29.578 30.300 0.009 0.000 0.856 618 R HN 0.511 nan 8.270 nan 0.000 0.437 619 L N 0.104 121.364 121.223 0.061 0.000 2.109 619 L HA -0.076 4.267 4.340 0.004 0.000 0.207 619 L C 2.486 179.405 176.870 0.082 0.000 1.086 619 L CA 1.259 56.144 54.840 0.076 0.000 0.760 619 L CB -0.201 41.895 42.059 0.061 0.000 0.910 619 L HN 0.118 nan 8.230 nan 0.000 0.437 620 S N -0.293 115.447 115.700 0.068 0.000 2.414 620 S HA -0.079 4.393 4.470 0.004 0.000 0.227 620 S C 1.823 176.493 174.600 0.116 0.000 1.022 620 S CA 0.540 58.788 58.200 0.080 0.000 0.958 620 S CB -0.124 63.111 63.200 0.057 0.000 0.797 620 S HN 0.223 nan 8.310 nan 0.000 0.493 621 I N 2.193 122.821 120.570 0.096 0.000 2.756 621 I HA -0.073 4.100 4.170 0.004 0.000 0.262 621 I C 1.650 177.839 176.117 0.120 0.000 1.225 621 I CA 1.144 62.505 61.300 0.102 0.000 1.472 621 I CB -0.244 37.807 38.000 0.086 0.000 1.094 621 I HN 0.102 nan 8.210 nan 0.000 0.454 622 K N -0.903 119.572 120.400 0.126 0.000 2.217 622 K HA -0.128 4.194 4.320 0.004 0.000 0.202 622 K C 0.668 177.334 176.600 0.110 0.000 1.051 622 K CA 0.321 56.676 56.287 0.112 0.000 0.952 622 K CB -0.364 32.198 32.500 0.103 0.000 0.736 622 K HN 0.390 nan 8.250 nan 0.000 0.453 623 H N 1.491 120.589 119.070 0.047 0.000 2.886 623 H HA 0.006 4.568 4.556 0.010 0.000 0.329 623 H C -1.959 173.385 175.328 0.027 0.000 1.044 623 H CA -1.307 54.762 56.048 0.035 0.000 1.456 623 H CB 1.260 31.044 29.762 0.037 0.000 1.464 623 H HN -0.150 nan 8.280 nan 0.000 0.573 624 P HA -0.227 nan 4.420 nan 0.000 0.216 624 P C 1.249 178.584 177.300 0.058 0.000 1.153 624 P CA 2.173 65.236 63.100 -0.061 0.000 0.858 624 P CB 0.174 31.788 31.700 -0.143 0.000 0.789 625 S N -1.614 114.213 115.700 0.212 0.000 2.406 625 S HA -0.069 4.404 4.470 0.004 0.000 0.228 625 S C 1.958 176.613 174.600 0.092 0.000 1.020 625 S CA 0.992 59.282 58.200 0.150 0.000 0.965 625 S CB -1.591 61.699 63.200 0.150 0.000 0.798 625 S HN -0.040 nan 8.310 nan 0.000 0.488 626 V N 3.255 123.273 119.914 0.173 0.000 2.358 626 V HA -0.160 3.963 4.120 0.004 0.000 0.246 626 V C 2.818 178.987 176.094 0.124 0.000 1.047 626 V CA 1.851 64.231 62.300 0.133 0.000 1.035 626 V CB -1.081 30.852 31.823 0.182 0.000 0.658 626 V HN 0.592 nan 8.190 nan 0.000 0.452 627 N N 0.489 119.251 118.700 0.103 0.000 2.036 627 N HA -0.244 4.499 4.740 0.004 0.000 0.195 627 N C 2.140 177.644 175.510 -0.010 0.000 1.037 627 N CA 2.097 55.177 53.050 0.050 0.000 0.855 627 N CB -0.008 38.506 38.487 0.045 0.000 1.033 627 N HN 0.480 nan 8.380 nan 0.000 0.423 628 E N 0.637 120.823 120.200 -0.023 0.000 2.077 628 E HA -0.165 4.187 4.350 0.004 0.000 0.193 628 E C 1.727 178.247 176.600 -0.134 0.000 0.989 628 E CA 1.500 57.863 56.400 -0.062 0.000 0.800 628 E CB -0.639 29.032 29.700 -0.048 0.000 0.746 628 E HN 0.623 nan 8.360 nan 0.000 0.452 629 N N -1.145 117.436 118.700 -0.198 0.000 2.043 629 N HA -0.116 4.626 4.740 0.004 0.000 0.193 629 N C 1.529 176.714 175.510 -0.542 0.000 1.037 629 N CA 2.266 55.075 53.050 -0.401 0.000 0.851 629 N CB -0.405 37.747 38.487 -0.559 0.000 1.027 629 N HN 0.366 nan 8.380 nan 0.000 0.422 630 F N -0.648 119.099 119.950 -0.339 0.000 2.416 630 F HA 0.177 4.703 4.527 -0.002 0.000 0.296 630 F C 1.793 177.308 175.800 -0.475 0.000 1.099 630 F CA 0.246 57.880 58.000 -0.611 0.000 1.427 630 F CB 0.002 38.287 39.000 -1.191 0.000 1.079 630 F HN 0.179 nan 8.300 nan 0.000 0.536 631 C N -0.040 119.184 119.300 -0.126 0.000 3.038 631 C HA 0.218 4.680 4.460 0.004 0.000 0.279 631 C C 0.847 175.834 174.990 -0.006 0.000 1.276 631 C CA -0.827 58.186 59.018 -0.007 0.000 1.697 631 C CB -2.262 25.489 27.740 0.019 0.000 2.032 631 C HN 0.385 nan 8.230 nan 0.000 0.636 632 N N 1.329 119.998 118.700 -0.052 0.000 2.297 632 N HA -0.022 4.721 4.740 0.004 0.000 0.232 632 N C 0.615 176.113 175.510 -0.020 0.000 1.311 632 N CA 0.102 53.125 53.050 -0.044 0.000 0.897 632 N CB 0.446 38.889 38.487 -0.073 0.000 1.137 632 N HN 0.314 nan 8.380 nan 0.000 0.449 633 E N -0.764 119.426 120.200 -0.016 0.000 2.160 633 E HA -0.201 4.152 4.350 0.004 0.000 0.195 633 E C 1.013 177.610 176.600 -0.006 0.000 0.991 633 E CA 0.962 57.361 56.400 -0.003 0.000 0.810 633 E CB 0.144 29.842 29.700 -0.004 0.000 0.742 633 E HN 0.418 nan 8.360 nan 0.000 0.466 634 K N -0.491 119.894 120.400 -0.026 0.000 2.076 634 K HA -0.086 4.237 4.320 0.004 0.000 0.204 634 K C 1.932 178.511 176.600 -0.034 0.000 1.051 634 K CA 1.621 57.889 56.287 -0.032 0.000 0.949 634 K CB 0.091 32.562 32.500 -0.050 0.000 0.726 634 K HN 0.213 nan 8.250 nan 0.000 0.443 635 E N -0.268 119.904 120.200 -0.048 0.000 2.572 635 E HA 0.180 4.532 4.350 0.004 0.000 0.220 635 E C 1.774 178.380 176.600 0.010 0.000 0.945 635 E CA 0.552 56.914 56.400 -0.063 0.000 1.070 635 E CB -0.291 29.317 29.700 -0.154 0.000 1.090 635 E HN 0.298 nan 8.360 nan 0.000 0.506 636 G N 1.065 109.893 108.800 0.047 0.000 2.440 636 G HA2 -0.031 3.931 3.960 0.004 0.000 0.218 636 G HA3 -0.031 3.931 3.960 0.004 0.000 0.218 636 G C 1.977 177.002 174.900 0.208 0.000 1.154 636 G CA 1.707 46.893 45.100 0.144 0.000 0.767 636 G HN 0.886 nan 8.290 nan 0.000 0.552 637 A N 0.092 122.992 122.820 0.132 0.000 1.933 637 A HA -0.080 4.242 4.320 0.004 0.000 0.218 637 A C 2.267 179.944 177.584 0.155 0.000 1.175 637 A CA 2.012 54.127 52.037 0.130 0.000 0.628 637 A CB -0.468 18.583 19.000 0.085 0.000 0.814 637 A HN 0.470 nan 8.150 nan 0.000 0.444 638 Q N -1.748 118.139 119.800 0.144 0.000 2.084 638 Q HA -0.191 4.152 4.340 0.004 0.000 0.202 638 Q C 1.832 178.014 176.000 0.303 0.000 0.978 638 Q CA 1.863 57.769 55.803 0.171 0.000 0.844 638 Q CB -0.255 28.521 28.738 0.063 0.000 0.898 638 Q HN 0.683 nan 8.270 nan 0.000 0.426 639 F N 0.808 120.841 119.950 0.139 0.000 2.084 639 F HA -0.192 4.338 4.527 0.005 0.000 0.296 639 F C 2.505 178.490 175.800 0.309 0.000 1.111 639 F CA 1.844 60.005 58.000 0.268 0.000 1.224 639 F CB -0.712 38.417 39.000 0.216 0.000 0.991 639 F HN 0.174 nan 8.300 nan 0.000 0.471 640 S N -0.744 115.080 115.700 0.207 0.000 2.382 640 S HA -0.193 4.279 4.470 0.004 0.000 0.228 640 S C 2.149 176.837 174.600 0.147 0.000 1.027 640 S CA 1.433 59.750 58.200 0.195 0.000 0.991 640 S CB -1.073 62.285 63.200 0.263 0.000 0.823 640 S HN 0.391 nan 8.310 nan 0.000 0.469 641 S N 1.133 116.915 115.700 0.137 0.000 2.368 641 S HA -0.122 4.351 4.470 0.004 0.000 0.225 641 S C 1.768 176.419 174.600 0.084 0.000 1.030 641 S CA 1.498 59.755 58.200 0.094 0.000 0.999 641 S CB -0.641 62.627 63.200 0.113 0.000 0.844 641 S HN 0.836 nan 8.310 nan 0.000 0.459 642 H N 1.639 120.733 119.070 0.040 0.000 2.321 642 H HA 0.091 4.648 4.556 0.003 0.000 0.300 642 H C 1.853 177.116 175.328 -0.109 0.000 1.087 642 H CA 1.536 57.579 56.048 -0.007 0.000 1.319 642 H CB -0.474 29.334 29.762 0.077 0.000 1.379 642 H HN 0.259 nan 8.280 nan 0.000 0.501 643 L N -0.265 120.774 121.223 -0.306 0.000 2.083 643 L HA -0.139 4.204 4.340 0.004 0.000 0.209 643 L C 2.550 179.343 176.870 -0.129 0.000 1.083 643 L CA 1.205 55.798 54.840 -0.412 0.000 0.752 643 L CB -0.416 41.168 42.059 -0.791 0.000 0.899 643 L HN 0.337 nan 8.230 nan 0.000 0.433 644 I N 0.195 120.792 120.570 0.045 0.000 2.264 644 I HA -0.347 3.826 4.170 0.004 0.000 0.248 644 I C 2.042 178.080 176.117 -0.132 0.000 1.111 644 I CA 1.674 62.965 61.300 -0.016 0.000 1.382 644 I CB -0.458 37.450 38.000 -0.152 0.000 1.060 644 I HN 0.385 nan 8.210 nan 0.000 0.418 645 N N 0.610 119.221 118.700 -0.149 0.000 2.223 645 N HA -0.136 4.607 4.740 0.004 0.000 0.185 645 N C 1.705 177.141 175.510 -0.123 0.000 1.016 645 N CA 0.833 53.808 53.050 -0.126 0.000 0.863 645 N CB -0.052 38.374 38.487 -0.101 0.000 0.983 645 N HN 0.313 nan 8.380 nan 0.000 0.429 646 L N 0.774 121.884 121.223 -0.188 0.000 2.552 646 L HA 0.007 4.350 4.340 0.004 0.000 0.227 646 L C 1.473 178.295 176.870 -0.080 0.000 1.146 646 L CA 0.244 54.986 54.840 -0.164 0.000 0.858 646 L CB -0.082 41.822 42.059 -0.258 0.000 0.969 646 L HN 0.235 nan 8.230 nan 0.000 0.451 647 L N -0.860 120.345 121.223 -0.031 0.000 2.492 647 L HA -0.009 4.334 4.340 0.004 0.000 0.223 647 L C 1.074 177.969 176.870 0.042 0.000 1.132 647 L CA -0.173 54.685 54.840 0.031 0.000 0.850 647 L CB -0.538 41.579 42.059 0.097 0.000 0.966 647 L HN 0.282 nan 8.230 nan 0.000 0.454 648 N N 2.215 120.932 118.700 0.028 0.000 2.365 648 N HA -0.050 4.693 4.740 0.004 0.000 0.265 648 N C -1.504 174.022 175.510 0.028 0.000 1.288 648 N CA -0.982 52.094 53.050 0.044 0.000 0.869 648 N CB 1.165 39.669 38.487 0.027 0.000 1.071 648 N HN -0.035 nan 8.380 nan 0.000 0.480 649 P HA -0.118 nan 4.420 nan 0.000 0.225 649 P C 0.404 177.711 177.300 0.011 0.000 1.148 649 P CA 1.070 64.184 63.100 0.023 0.000 0.779 649 P CB 0.345 32.062 31.700 0.029 0.000 0.780 650 K N -0.251 120.156 120.400 0.012 0.000 2.486 650 K HA 0.138 4.460 4.320 0.004 0.000 0.194 650 K C 1.528 178.128 176.600 -0.001 0.000 1.033 650 K CA 0.252 56.543 56.287 0.006 0.000 1.004 650 K CB -0.540 31.965 32.500 0.009 0.000 0.798 650 K HN 0.170 nan 8.250 nan 0.000 0.495 651 G N 1.098 109.895 108.800 -0.004 0.000 2.531 651 G HA2 0.119 4.082 3.960 0.004 0.000 0.253 651 G HA3 0.119 4.082 3.960 0.004 0.000 0.253 651 G C -0.768 174.120 174.900 -0.020 0.000 1.439 651 G CA -0.487 44.605 45.100 -0.013 0.000 1.056 651 G HN 0.055 nan 8.290 nan 0.000 0.555 652 K N 0.427 120.811 120.400 -0.026 0.000 2.227 652 K HA 0.313 4.635 4.320 0.004 0.000 0.280 652 K C -1.669 174.898 176.600 -0.055 0.000 1.041 652 K CA -1.717 54.548 56.287 -0.036 0.000 0.905 652 K CB 1.895 34.383 32.500 -0.021 0.000 1.068 652 K HN -0.028 nan 8.250 nan 0.000 0.470 653 P HA -0.191 nan 4.420 nan 0.000 0.216 653 P C 0.627 177.856 177.300 -0.118 0.000 1.150 653 P CA 1.153 64.202 63.100 -0.085 0.000 0.837 653 P CB 0.198 31.843 31.700 -0.092 0.000 0.786 654 A N -0.300 122.418 122.820 -0.169 0.000 1.933 654 A HA -0.235 4.088 4.320 0.004 0.000 0.218 654 A C 2.075 179.594 177.584 -0.108 0.000 1.175 654 A CA 1.913 53.817 52.037 -0.222 0.000 0.628 654 A CB -1.326 17.380 19.000 -0.489 0.000 0.814 654 A HN 0.147 nan 8.150 nan 0.000 0.444 655 N N -0.091 118.572 118.700 -0.062 0.000 2.142 655 N HA -0.133 4.609 4.740 0.004 0.000 0.186 655 N C 1.870 177.335 175.510 -0.076 0.000 1.023 655 N CA 1.606 54.626 53.050 -0.049 0.000 0.852 655 N CB -0.555 37.905 38.487 -0.046 0.000 0.998 655 N HN 0.680 nan 8.380 nan 0.000 0.424 656 Q N 0.297 120.058 119.800 -0.064 0.000 2.061 656 Q HA -0.106 4.236 4.340 0.004 0.000 0.204 656 Q C 2.008 177.974 176.000 -0.056 0.000 0.984 656 Q CA 1.035 56.812 55.803 -0.045 0.000 0.846 656 Q CB -0.259 28.464 28.738 -0.025 0.000 0.902 656 Q HN 0.210 nan 8.270 nan 0.000 0.421 657 L N 0.437 121.609 121.223 -0.083 0.000 2.017 657 L HA -0.164 4.178 4.340 0.004 0.000 0.208 657 L C 1.906 178.684 176.870 -0.153 0.000 1.073 657 L CA 1.716 56.486 54.840 -0.117 0.000 0.745 657 L CB -0.378 41.600 42.059 -0.135 0.000 0.894 657 L HN 0.218 nan 8.230 nan 0.000 0.432 658 L N -0.903 120.242 121.223 -0.130 0.000 2.156 658 L HA -0.096 4.246 4.340 0.004 0.000 0.208 658 L C 2.622 179.396 176.870 -0.161 0.000 1.095 658 L CA 0.892 55.652 54.840 -0.133 0.000 0.770 658 L CB -0.875 41.144 42.059 -0.067 0.000 0.914 658 L HN 0.367 nan 8.230 nan 0.000 0.439 659 A N 0.334 123.052 122.820 -0.171 0.000 1.898 659 A HA -0.141 4.182 4.320 0.004 0.000 0.216 659 A C 2.251 179.720 177.584 -0.192 0.000 1.181 659 A CA 1.285 53.157 52.037 -0.275 0.000 0.620 659 A CB -0.581 18.275 19.000 -0.238 0.000 0.819 659 A HN 0.333 nan 8.150 nan 0.000 0.442 660 L N -1.144 120.067 121.223 -0.020 0.000 2.017 660 L HA -0.179 4.163 4.340 0.004 0.000 0.208 660 L C 2.864 179.768 176.870 0.057 0.000 1.073 660 L CA 1.504 56.416 54.840 0.121 0.000 0.745 660 L CB -0.478 41.628 42.059 0.079 0.000 0.894 660 L HN 0.336 nan 8.230 nan 0.000 0.432 661 R N -0.786 119.616 120.500 -0.164 0.000 2.096 661 R HA -0.117 4.226 4.340 0.004 0.000 0.235 661 R C 2.284 178.600 176.300 0.026 0.000 1.127 661 R CA 1.728 57.663 56.100 -0.276 0.000 0.968 661 R CB -0.539 29.384 30.300 -0.629 0.000 0.861 661 R HN 0.342 nan 8.270 nan 0.000 0.440 662 T N 0.812 115.341 114.554 -0.043 0.000 2.708 662 T HA -0.111 4.242 4.350 0.004 0.000 0.266 662 T C 1.389 176.138 174.700 0.081 0.000 1.037 662 T CA 1.261 63.346 62.100 -0.025 0.000 1.146 662 T CB -0.250 68.514 68.868 -0.173 0.000 0.865 662 T HN 0.049 nan 8.240 nan 0.000 0.435 663 F N 1.342 121.354 119.950 0.104 0.000 2.126 663 F HA -0.122 4.404 4.527 -0.002 0.000 0.299 663 F C 2.839 178.795 175.800 0.260 0.000 1.096 663 F CA -0.085 57.993 58.000 0.130 0.000 1.255 663 F CB -1.354 37.716 39.000 0.116 0.000 0.997 663 F HN 0.229 nan 8.300 nan 0.000 0.479 664 C N 0.086 119.679 119.300 0.488 0.000 2.413 664 C HA -0.204 4.259 4.460 0.004 0.000 0.276 664 C C 2.557 177.818 174.990 0.451 0.000 1.248 664 C CA 1.204 60.511 59.018 0.481 0.000 1.742 664 C CB -1.244 26.791 27.740 0.492 0.000 2.017 664 C HN 0.450 nan 8.230 nan 0.000 0.481 665 N N 0.069 118.982 118.700 0.355 0.000 2.331 665 N HA -0.077 4.666 4.740 0.004 0.000 0.180 665 N C 1.517 177.161 175.510 0.223 0.000 1.019 665 N CA 0.913 54.122 53.050 0.265 0.000 0.881 665 N CB -0.690 37.928 38.487 0.219 0.000 0.972 665 N HN 0.505 nan 8.380 nan 0.000 0.435 666 C N 0.186 119.617 119.300 0.218 0.000 2.396 666 C HA -0.143 4.319 4.460 0.004 0.000 0.277 666 C C 2.242 177.260 174.990 0.046 0.000 1.231 666 C CA 0.493 59.580 59.018 0.114 0.000 1.775 666 C CB -1.599 26.191 27.740 0.082 0.000 2.036 666 C HN 0.371 nan 8.230 nan 0.000 0.484 667 F N 1.150 121.125 119.950 0.040 0.000 2.408 667 F HA -0.115 4.409 4.527 -0.005 0.000 0.300 667 F C 2.204 177.998 175.800 -0.010 0.000 1.090 667 F CA 1.476 59.464 58.000 -0.021 0.000 1.427 667 F CB -0.492 38.462 39.000 -0.077 0.000 1.070 667 F HN 0.256 nan 8.300 nan 0.000 0.549 668 V N -2.265 117.752 119.914 0.172 0.000 2.809 668 V HA 0.161 4.283 4.120 0.004 0.000 0.256 668 V C 1.165 177.296 176.094 0.061 0.000 1.080 668 V CA 0.938 63.299 62.300 0.102 0.000 1.102 668 V CB -1.347 30.524 31.823 0.080 0.000 0.705 668 V HN 0.101 nan 8.190 nan 0.000 0.475 669 G N -0.881 107.947 108.800 0.048 0.000 2.400 669 G HA2 0.409 4.372 3.960 0.004 0.000 0.333 669 G HA3 0.409 4.372 3.960 0.004 0.000 0.333 669 G C 0.160 175.063 174.900 0.006 0.000 1.143 669 G CA 0.113 45.225 45.100 0.019 0.000 0.914 669 G HN 0.254 nan 8.290 nan 0.000 0.480 670 Q N 1.222 121.023 119.800 0.001 0.000 2.112 670 Q HA -0.193 4.150 4.340 0.004 0.000 0.206 670 Q C 2.563 178.554 176.000 -0.014 0.000 0.987 670 Q CA 2.370 58.171 55.803 -0.003 0.000 0.858 670 Q CB -0.144 28.592 28.738 -0.003 0.000 0.905 670 Q HN 0.656 nan 8.270 nan 0.000 0.420 671 A N 0.097 122.907 122.820 -0.017 0.000 1.898 671 A HA -0.052 4.271 4.320 0.004 0.000 0.216 671 A C 2.259 179.825 177.584 -0.030 0.000 1.181 671 A CA 1.426 53.451 52.037 -0.020 0.000 0.620 671 A CB -1.212 17.774 19.000 -0.022 0.000 0.819 671 A HN 0.598 nan 8.150 nan 0.000 0.442 672 G N -0.676 108.100 108.800 -0.040 0.000 2.421 672 G HA2 -0.245 3.717 3.960 0.004 0.000 0.216 672 G HA3 -0.245 3.717 3.960 0.004 0.000 0.216 672 G C 1.589 176.352 174.900 -0.228 0.000 1.171 672 G CA 1.062 46.110 45.100 -0.086 0.000 0.775 672 G HN 0.625 nan 8.290 nan 0.000 0.543 673 Q N 0.206 119.894 119.800 -0.188 0.000 2.045 673 Q HA -0.118 4.224 4.340 0.004 0.000 0.206 673 Q C 2.637 178.557 176.000 -0.135 0.000 0.991 673 Q CA 1.656 57.338 55.803 -0.202 0.000 0.851 673 Q CB -0.182 28.539 28.738 -0.028 0.000 0.911 673 Q HN 0.411 nan 8.270 nan 0.000 0.418 674 K N 0.163 120.529 120.400 -0.058 0.000 2.063 674 K HA -0.124 4.198 4.320 0.004 0.000 0.208 674 K C 1.084 177.680 176.600 -0.008 0.000 1.048 674 K CA 0.354 56.634 56.287 -0.013 0.000 0.928 674 K CB -0.326 32.175 32.500 0.001 0.000 0.713 674 K HN 0.060 nan 8.250 nan 0.000 0.442 679 Q N 1.421 121.268 119.800 0.079 0.000 2.280 679 Q HA 0.355 4.698 4.340 0.004 0.000 0.201 679 Q C 1.656 177.693 176.000 0.062 0.000 0.890 679 Q CA -0.113 55.725 55.803 0.058 0.000 0.947 679 Q CB 0.098 28.856 28.738 0.032 0.000 1.081 679 Q HN 0.663 nan 8.270 nan 0.000 0.502 680 R N 1.260 121.822 120.500 0.103 0.000 2.115 680 R HA -0.224 4.118 4.340 0.004 0.000 0.239 680 R C 2.016 178.301 176.300 -0.025 0.000 1.133 680 R CA 2.121 58.252 56.100 0.052 0.000 0.935 680 R CB 0.015 30.347 30.300 0.054 0.000 0.853 680 R HN 0.152 nan 8.270 nan 0.000 0.433 681 E N -0.218 119.980 120.200 -0.004 0.000 2.070 681 E HA -0.197 4.156 4.350 0.004 0.000 0.197 681 E C 1.937 178.545 176.600 0.013 0.000 1.004 681 E CA 1.717 58.108 56.400 -0.015 0.000 0.805 681 E CB -0.594 29.104 29.700 -0.004 0.000 0.744 681 E HN 0.580 nan 8.360 nan 0.000 0.451 682 S N -0.741 114.992 115.700 0.055 0.000 2.355 682 S HA -0.056 4.416 4.470 0.004 0.000 0.222 682 S C 1.154 175.870 174.600 0.194 0.000 1.031 682 S CA 0.892 59.179 58.200 0.146 0.000 0.993 682 S CB -0.570 62.711 63.200 0.135 0.000 0.859 682 S HN 0.374 nan 8.310 nan 0.000 0.453 686 H N 2.032 121.103 119.070 0.002 0.000 2.403 686 H HA 0.370 4.928 4.556 0.004 0.000 0.298 686 H C 2.269 177.614 175.328 0.029 0.000 1.059 686 H CA 1.453 57.511 56.048 0.016 0.000 1.363 686 H CB -0.020 29.756 29.762 0.023 0.000 1.410 686 H HN 0.448 nan 8.280 nan 0.000 0.528 687 A N 1.204 124.108 122.820 0.141 0.000 1.873 687 A HA -0.125 4.198 4.320 0.004 0.000 0.215 687 A C 2.204 179.834 177.584 0.076 0.000 1.186 687 A CA 1.079 53.185 52.037 0.115 0.000 0.616 687 A CB -0.543 18.529 19.000 0.121 0.000 0.823 687 A HN 0.292 nan 8.150 nan 0.000 0.442 688 I N 0.643 121.239 120.570 0.043 0.000 2.182 688 I HA -0.266 3.906 4.170 0.004 0.000 0.248 688 I C 2.015 178.142 176.117 0.016 0.000 1.073 688 I CA 1.765 63.075 61.300 0.015 0.000 1.335 688 I CB -0.965 37.027 38.000 -0.014 0.000 1.031 688 I HN 0.415 nan 8.210 nan 0.000 0.420 689 E N 0.081 120.292 120.200 0.018 0.000 2.418 689 E HA -0.079 4.273 4.350 0.004 0.000 0.197 689 E C 2.027 178.651 176.600 0.040 0.000 1.026 689 E CA 0.403 56.814 56.400 0.018 0.000 0.862 689 E CB -0.091 29.613 29.700 0.008 0.000 0.799 689 E HN 0.526 nan 8.360 nan 0.000 0.518 690 L N 0.942 122.201 121.223 0.059 0.000 2.612 690 L HA -0.009 4.334 4.340 0.004 0.000 0.230 690 L C 2.094 179.025 176.870 0.102 0.000 1.140 690 L CA 0.236 55.121 54.840 0.076 0.000 0.896 690 L CB -0.099 42.012 42.059 0.087 0.000 1.065 690 L HN 0.050 nan 8.230 nan 0.000 0.447 691 K N -1.135 119.308 120.400 0.071 0.000 2.288 691 K HA 0.032 4.354 4.320 0.004 0.000 0.201 691 K C 0.646 177.308 176.600 0.103 0.000 1.048 691 K CA 0.508 56.831 56.287 0.059 0.000 0.956 691 K CB -0.040 32.455 32.500 -0.009 0.000 0.746 691 K HN 0.015 nan 8.250 nan 0.000 0.461 692 S N 0.644 116.392 115.700 0.081 0.000 2.480 692 S HA 0.461 4.933 4.470 0.004 0.000 0.286 692 S C 0.400 175.045 174.600 0.075 0.000 1.180 692 S CA -0.343 57.901 58.200 0.073 0.000 1.075 692 S CB 1.384 64.608 63.200 0.039 0.000 0.996 692 S HN 0.572 nan 8.310 nan 0.000 0.487 693 G N 2.539 111.383 108.800 0.074 0.000 2.305 693 G HA2 -0.229 3.733 3.960 0.004 0.000 0.287 693 G HA3 -0.229 3.733 3.960 0.004 0.000 0.287 693 G C 0.062 174.973 174.900 0.019 0.000 1.036 693 G CA 0.298 45.422 45.100 0.039 0.000 0.887 693 G HN 0.617 nan 8.290 nan 0.000 0.505 694 S N -0.459 115.258 115.700 0.029 0.000 2.621 694 S HA 0.663 5.136 4.470 0.004 0.000 0.302 694 S C 0.423 174.872 174.600 -0.251 0.000 1.093 694 S CA -0.235 57.928 58.200 -0.061 0.000 1.017 694 S CB 1.307 64.516 63.200 0.016 0.000 1.077 694 S HN 0.855 nan 8.310 nan 0.000 0.517 695 N N 0.485 119.033 118.700 -0.254 0.000 2.434 695 N HA 0.232 4.975 4.740 0.004 0.000 0.266 695 N C 0.704 175.964 175.510 -0.417 0.000 1.223 695 N CA -0.719 52.171 53.050 -0.266 0.000 0.972 695 N CB 0.232 38.629 38.487 -0.150 0.000 1.207 695 N HN 0.635 nan 8.380 nan 0.000 0.525 696 K N -0.425 119.818 120.400 -0.262 0.000 2.147 696 K HA -0.085 4.237 4.320 0.004 0.000 0.205 696 K C 0.685 177.244 176.600 -0.069 0.000 1.049 696 K CA 1.058 57.242 56.287 -0.171 0.000 0.936 696 K CB -0.277 32.200 32.500 -0.039 0.000 0.722 696 K HN 0.362 nan 8.250 nan 0.000 0.446 697 N N 1.278 119.937 118.700 -0.068 0.000 2.188 697 N HA -0.076 4.666 4.740 0.004 0.000 0.184 697 N C 1.880 177.376 175.510 -0.022 0.000 1.018 697 N CA 1.215 54.251 53.050 -0.023 0.000 0.858 697 N CB -0.179 38.281 38.487 -0.046 0.000 0.989 697 N HN 0.260 nan 8.380 nan 0.000 0.426 698 I N 0.702 121.233 120.570 -0.065 0.000 2.226 698 I HA -0.258 3.915 4.170 0.004 0.000 0.245 698 I C 1.957 178.142 176.117 0.114 0.000 1.100 698 I CA 1.146 62.440 61.300 -0.011 0.000 1.374 698 I CB -0.319 37.663 38.000 -0.031 0.000 1.057 698 I HN 0.250 nan 8.210 nan 0.000 0.413 699 H N 0.248 119.337 119.070 0.032 0.000 2.387 699 H HA -0.144 4.415 4.556 0.004 0.000 0.299 699 H C 2.391 177.758 175.328 0.065 0.000 1.090 699 H CA 1.260 57.334 56.048 0.043 0.000 1.332 699 H CB 0.010 29.794 29.762 0.037 0.000 1.386 699 H HN 0.297 nan 8.280 nan 0.000 0.516 700 I N 0.733 121.425 120.570 0.203 0.000 2.179 700 I HA -0.259 3.913 4.170 0.004 0.000 0.242 700 I C 2.807 179.076 176.117 0.252 0.000 1.088 700 I CA 0.905 62.326 61.300 0.201 0.000 1.357 700 I CB -0.266 37.856 38.000 0.203 0.000 1.051 700 I HN 0.292 nan 8.210 nan 0.000 0.409 701 A N 0.796 123.745 122.820 0.214 0.000 1.930 701 A HA -0.132 4.191 4.320 0.004 0.000 0.217 701 A C 2.311 180.012 177.584 0.195 0.000 1.175 701 A CA 1.276 53.436 52.037 0.205 0.000 0.627 701 A CB -0.788 18.185 19.000 -0.046 0.000 0.815 701 A HN 0.361 nan 8.150 nan 0.000 0.443 702 L N -0.754 120.564 121.223 0.158 0.000 2.017 702 L HA -0.225 4.117 4.340 0.004 0.000 0.208 702 L C 3.141 180.083 176.870 0.120 0.000 1.073 702 L CA 1.152 56.077 54.840 0.141 0.000 0.745 702 L CB -0.585 41.548 42.059 0.123 0.000 0.894 702 L HN 0.447 nan 8.230 nan 0.000 0.432 703 A N -0.420 122.463 122.820 0.105 0.000 1.908 703 A HA -0.225 4.098 4.320 0.004 0.000 0.218 703 A C 2.337 179.952 177.584 0.053 0.000 1.181 703 A CA 2.484 54.555 52.037 0.057 0.000 0.627 703 A CB -0.958 18.069 19.000 0.046 0.000 0.818 703 A HN 0.429 nan 8.150 nan 0.000 0.445 704 T N -0.099 114.523 114.554 0.113 0.000 2.821 704 T HA -0.086 4.266 4.350 0.004 0.000 0.267 704 T C 1.799 176.527 174.700 0.046 0.000 1.046 704 T CA 1.286 63.436 62.100 0.083 0.000 1.139 704 T CB -0.320 68.667 68.868 0.199 0.000 0.871 704 T HN 0.289 nan 8.240 nan 0.000 0.454 705 L N 1.749 123.047 121.223 0.125 0.000 2.012 705 L HA 0.010 4.352 4.340 0.004 0.000 0.210 705 L C 2.659 179.591 176.870 0.105 0.000 1.073 705 L CA 1.973 56.888 54.840 0.125 0.000 0.748 705 L CB -1.105 41.096 42.059 0.237 0.000 0.891 705 L HN 0.236 nan 8.230 nan 0.000 0.431 706 A N -0.746 122.147 122.820 0.122 0.000 1.940 706 A HA -0.226 4.097 4.320 0.004 0.000 0.219 706 A C 2.380 179.973 177.584 0.017 0.000 1.176 706 A CA 2.037 54.143 52.037 0.116 0.000 0.631 706 A CB -0.996 18.039 19.000 0.058 0.000 0.814 706 A HN 0.552 nan 8.150 nan 0.000 0.446 707 L N -0.344 120.839 121.223 -0.065 0.000 1.994 707 L HA -0.230 4.112 4.340 0.004 0.000 0.208 707 L C 2.154 178.881 176.870 -0.238 0.000 1.071 707 L CA 1.979 56.739 54.840 -0.132 0.000 0.745 707 L CB -0.419 41.560 42.059 -0.133 0.000 0.892 707 L HN 0.350 nan 8.230 nan 0.000 0.431 708 N N -0.946 117.507 118.700 -0.412 0.000 2.166 708 N HA -0.207 4.535 4.740 0.004 0.000 0.186 708 N C 1.630 176.533 175.510 -1.012 0.000 1.019 708 N CA 1.281 53.824 53.050 -0.845 0.000 0.856 708 N CB -0.497 37.201 38.487 -1.316 0.000 0.993 708 N HN 0.371 nan 8.380 nan 0.000 0.426 709 Y N 1.496 121.380 120.300 -0.694 0.000 2.181 709 Y HA -0.104 4.451 4.550 0.010 0.000 0.288 709 Y C 2.619 178.187 175.900 -0.553 0.000 1.146 709 Y CA 1.078 58.865 58.100 -0.521 0.000 1.164 709 Y CB -0.565 37.783 38.460 -0.187 0.000 0.982 709 Y HN 0.012 nan 8.280 nan 0.000 0.515 710 S N -0.563 115.103 115.700 -0.055 0.000 2.370 710 S HA -0.204 4.268 4.470 0.004 0.000 0.226 710 S C 2.289 176.899 174.600 0.016 0.000 1.033 710 S CA 1.450 59.687 58.200 0.060 0.000 1.011 710 S CB -0.837 62.375 63.200 0.020 0.000 0.852 710 S HN 0.236 nan 8.310 nan 0.000 0.457 711 V N 1.145 121.009 119.914 -0.083 0.000 2.324 711 V HA -0.296 3.827 4.120 0.004 0.000 0.250 711 V C 2.486 178.581 176.094 0.002 0.000 1.060 711 V CA 1.743 64.026 62.300 -0.028 0.000 1.042 711 V CB -0.948 30.815 31.823 -0.100 0.000 0.650 711 V HN 0.613 nan 8.190 nan 0.000 0.450 712 C N -0.525 118.700 119.300 -0.124 0.000 2.462 712 C HA -0.098 4.364 4.460 0.004 0.000 0.278 712 C C 2.489 177.473 174.990 -0.010 0.000 1.253 712 C CA 0.629 59.584 59.018 -0.104 0.000 1.713 712 C CB -1.262 26.365 27.740 -0.188 0.000 2.049 712 C HN 0.550 nan 8.230 nan 0.000 0.477 713 F N 0.702 120.737 119.950 0.142 0.000 2.171 713 F HA -0.077 4.458 4.527 0.013 0.000 0.300 713 F C 2.325 178.183 175.800 0.096 0.000 1.090 713 F CA 1.762 59.826 58.000 0.106 0.000 1.293 713 F CB -1.623 37.434 39.000 0.096 0.000 1.013 713 F HN 0.374 nan 8.300 nan 0.000 0.486 714 H N 0.803 119.987 119.070 0.190 0.000 2.352 714 H HA -0.113 4.445 4.556 0.003 0.000 0.299 714 H C 1.871 177.254 175.328 0.093 0.000 1.097 714 H CA 2.094 58.211 56.048 0.116 0.000 1.311 714 H CB -0.164 29.643 29.762 0.074 0.000 1.377 714 H HN 0.168 nan 8.280 nan 0.000 0.504 715 K N -0.877 119.469 120.400 -0.090 0.000 2.217 715 K HA -0.032 4.291 4.320 0.004 0.000 0.202 715 K C 0.046 176.611 176.600 -0.059 0.000 1.051 715 K CA 1.008 57.211 56.287 -0.140 0.000 0.952 715 K CB 0.451 32.938 32.500 -0.021 0.000 0.736 715 K HN 0.335 nan 8.250 nan 0.000 0.453 716 D N -0.083 120.336 120.400 0.031 0.000 2.375 716 D HA 0.037 4.679 4.640 0.004 0.000 0.241 716 D C -1.327 175.049 176.300 0.127 0.000 1.361 716 D CA -0.180 53.860 54.000 0.066 0.000 0.995 716 D CB 0.402 41.253 40.800 0.086 0.000 1.312 716 D HN 0.303 nan 8.370 nan 0.000 0.576 717 H N 2.603 121.718 119.070 0.075 0.000 3.253 717 H HA 0.156 4.715 4.556 0.004 0.000 0.250 717 H C -0.207 175.149 175.328 0.047 0.000 1.051 717 H CA -0.049 56.041 56.048 0.070 0.000 1.458 717 H CB -0.066 29.716 29.762 0.033 0.000 1.549 717 H HN 0.365 nan 8.280 nan 0.000 0.506 718 N N 3.496 122.217 118.700 0.036 0.000 2.476 718 N HA 0.172 4.915 4.740 0.004 0.000 0.257 718 N C 0.685 176.077 175.510 -0.196 0.000 0.970 718 N CA -0.800 52.219 53.050 -0.051 0.000 0.938 718 N CB 0.735 39.220 38.487 -0.003 0.000 1.144 718 N HN 0.464 nan 8.380 nan 0.000 0.500 719 I N 3.337 123.827 120.570 -0.134 0.000 2.252 719 I HA -0.105 4.067 4.170 0.004 0.000 0.245 719 I C 2.146 178.144 176.117 -0.198 0.000 1.102 719 I CA 1.324 62.535 61.300 -0.148 0.000 1.385 719 I CB -0.306 37.644 38.000 -0.084 0.000 1.064 719 I HN 0.831 nan 8.210 nan 0.000 0.414 720 E N -0.136 119.959 120.200 -0.176 0.000 2.110 720 E HA -0.162 4.191 4.350 0.004 0.000 0.193 720 E C 2.166 178.604 176.600 -0.269 0.000 0.988 720 E CA 1.337 57.635 56.400 -0.171 0.000 0.804 720 E CB -0.718 28.916 29.700 -0.110 0.000 0.745 720 E HN 0.486 nan 8.360 nan 0.000 0.458 721 G N 1.498 110.041 108.800 -0.427 0.000 2.404 721 G HA2 -0.220 3.743 3.960 0.004 0.000 0.215 721 G HA3 -0.220 3.743 3.960 0.004 0.000 0.215 721 G C 1.670 175.954 174.900 -1.025 0.000 1.174 721 G CA 0.699 45.339 45.100 -0.767 0.000 0.780 721 G HN 0.148 nan 8.290 nan 0.000 0.537 722 K N 0.621 120.447 120.400 -0.956 0.000 2.057 722 K HA -0.012 4.311 4.320 0.004 0.000 0.207 722 K C 2.950 179.393 176.600 -0.263 0.000 1.049 722 K CA 0.976 56.952 56.287 -0.520 0.000 0.931 722 K CB -0.256 32.075 32.500 -0.281 0.000 0.714 722 K HN 0.264 nan 8.250 nan 0.000 0.440 723 A N 1.458 124.139 122.820 -0.232 0.000 1.883 723 A HA -0.270 4.053 4.320 0.004 0.000 0.217 723 A C 2.133 179.639 177.584 -0.130 0.000 1.186 723 A CA 1.703 53.653 52.037 -0.145 0.000 0.624 723 A CB -0.566 18.360 19.000 -0.123 0.000 0.822 723 A HN 0.379 nan 8.150 nan 0.000 0.444 724 Q N -1.309 118.394 119.800 -0.161 0.000 2.123 724 Q HA -0.168 4.174 4.340 0.004 0.000 0.199 724 Q C 2.221 178.166 176.000 -0.092 0.000 0.966 724 Q CA 1.536 57.266 55.803 -0.122 0.000 0.845 724 Q CB -0.349 28.308 28.738 -0.136 0.000 0.907 724 Q HN 0.700 nan 8.270 nan 0.000 0.439 725 C N 0.196 119.446 119.300 -0.082 0.000 2.413 725 C HA -0.124 4.339 4.460 0.004 0.000 0.276 725 C C 2.516 177.502 174.990 -0.007 0.000 1.248 725 C CA 0.757 59.781 59.018 0.011 0.000 1.742 725 C CB -1.077 26.761 27.740 0.164 0.000 2.017 725 C HN 0.584 nan 8.230 nan 0.000 0.481 726 L N 0.213 121.415 121.223 -0.035 0.000 2.083 726 L HA -0.130 4.213 4.340 0.004 0.000 0.209 726 L C 2.851 179.699 176.870 -0.037 0.000 1.083 726 L CA 1.870 56.688 54.840 -0.037 0.000 0.752 726 L CB -0.717 41.313 42.059 -0.047 0.000 0.899 726 L HN 0.424 nan 8.230 nan 0.000 0.433 727 S N 0.169 115.842 115.700 -0.045 0.000 2.356 727 S HA -0.214 4.258 4.470 0.004 0.000 0.223 727 S C 1.956 176.537 174.600 -0.032 0.000 1.032 727 S CA 1.479 59.654 58.200 -0.040 0.000 1.005 727 S CB -0.238 62.933 63.200 -0.048 0.000 0.867 727 S HN 0.295 nan 8.310 nan 0.000 0.449 728 L N 1.711 122.917 121.223 -0.029 0.000 1.989 728 L HA 0.009 4.352 4.340 0.004 0.000 0.211 728 L C 2.117 178.976 176.870 -0.018 0.000 1.071 728 L CA 1.827 56.657 54.840 -0.017 0.000 0.749 728 L CB -0.736 41.322 42.059 -0.001 0.000 0.890 728 L HN 0.442 nan 8.230 nan 0.000 0.431 729 I N -1.254 119.305 120.570 -0.019 0.000 2.127 729 I HA -0.349 3.824 4.170 0.004 0.000 0.241 729 I C 2.697 178.796 176.117 -0.029 0.000 1.075 729 I CA 1.684 62.967 61.300 -0.030 0.000 1.334 729 I CB -0.692 37.284 38.000 -0.039 0.000 1.040 729 I HN 0.355 nan 8.210 nan 0.000 0.405 730 S N 0.049 115.735 115.700 -0.024 0.000 2.359 730 S HA -0.218 4.254 4.470 0.004 0.000 0.224 730 S C 2.070 176.660 174.600 -0.017 0.000 1.035 730 S CA 2.365 60.556 58.200 -0.016 0.000 1.018 730 S CB -0.360 62.829 63.200 -0.018 0.000 0.876 730 S HN 0.450 nan 8.310 nan 0.000 0.448 731 T N 2.177 116.716 114.554 -0.024 0.000 2.708 731 T HA 0.004 4.356 4.350 0.004 0.000 0.266 731 T C 1.721 176.395 174.700 -0.042 0.000 1.037 731 T CA 1.664 63.746 62.100 -0.028 0.000 1.146 731 T CB -0.375 68.477 68.868 -0.028 0.000 0.865 731 T HN 0.425 nan 8.240 nan 0.000 0.435 732 I N 0.655 121.192 120.570 -0.055 0.000 2.315 732 I HA -0.072 4.101 4.170 0.004 0.000 0.248 732 I C 2.204 178.267 176.117 -0.090 0.000 1.117 732 I CA 0.913 62.151 61.300 -0.103 0.000 1.404 732 I CB -0.421 37.517 38.000 -0.103 0.000 1.071 732 I HN 0.166 nan 8.210 nan 0.000 0.419 733 L N 0.409 121.610 121.223 -0.036 0.000 2.127 733 L HA -0.227 4.115 4.340 0.004 0.000 0.211 733 L C 2.382 179.282 176.870 0.049 0.000 1.089 733 L CA 1.427 56.284 54.840 0.027 0.000 0.757 733 L CB -0.520 41.579 42.059 0.067 0.000 0.899 733 L HN 0.277 nan 8.230 nan 0.000 0.434 734 E N -1.126 119.080 120.200 0.010 0.000 2.265 734 E HA -0.198 4.155 4.350 0.004 0.000 0.196 734 E C 1.996 178.596 176.600 0.000 0.000 0.996 734 E CA 0.986 57.390 56.400 0.006 0.000 0.832 734 E CB 0.220 29.916 29.700 -0.008 0.000 0.756 734 E HN 0.274 nan 8.360 nan 0.000 0.491 735 V N -0.528 119.370 119.914 -0.027 0.000 3.219 735 V HA 0.100 4.223 4.120 0.004 0.000 0.240 735 V C 0.545 176.616 176.094 -0.038 0.000 1.222 735 V CA -0.031 62.246 62.300 -0.038 0.000 1.181 735 V CB 1.329 33.105 31.823 -0.077 0.000 0.941 735 V HN -0.005 nan 8.190 nan 0.000 0.471 736 V N 1.296 121.158 119.914 -0.087 0.000 2.655 736 V HA 0.064 4.186 4.120 0.004 0.000 0.300 736 V C 0.917 177.060 176.094 0.080 0.000 1.044 736 V CA 1.157 63.419 62.300 -0.062 0.000 1.095 736 V CB 1.458 33.225 31.823 -0.094 0.000 0.952 736 V HN 0.661 nan 8.190 nan 0.000 0.485 737 Q N 2.583 122.464 119.800 0.135 0.000 2.369 737 Q HA 0.171 4.513 4.340 0.004 0.000 0.254 737 Q C 0.307 176.378 176.000 0.119 0.000 0.858 737 Q CA -0.009 55.871 55.803 0.128 0.000 0.961 737 Q CB 0.561 29.365 28.738 0.110 0.000 1.119 737 Q HN 0.964 nan 8.270 nan 0.000 0.538 738 D N 0.165 120.646 120.400 0.134 0.000 2.425 738 D HA -0.045 4.598 4.640 0.004 0.000 0.247 738 D C 0.882 177.231 176.300 0.082 0.000 1.147 738 D CA 0.040 54.103 54.000 0.104 0.000 0.879 738 D CB 0.767 41.636 40.800 0.115 0.000 1.179 738 D HN -0.033 nan 8.370 nan 0.000 0.456 739 L N 3.224 124.487 121.223 0.068 0.000 2.179 739 L HA -0.020 4.323 4.340 0.004 0.000 0.208 739 L C 2.001 178.917 176.870 0.076 0.000 1.096 739 L CA 1.122 55.995 54.840 0.056 0.000 0.779 739 L CB -1.249 40.840 42.059 0.049 0.000 0.922 739 L HN 0.628 nan 8.230 nan 0.000 0.443 740 E N 0.636 120.888 120.200 0.086 0.000 2.110 740 E HA -0.153 4.200 4.350 0.004 0.000 0.193 740 E C 2.210 178.899 176.600 0.148 0.000 0.988 740 E CA 1.491 57.969 56.400 0.131 0.000 0.804 740 E CB 0.047 29.811 29.700 0.106 0.000 0.745 740 E HN 0.327 nan 8.360 nan 0.000 0.458 741 A N -0.423 122.463 122.820 0.109 0.000 1.898 741 A HA -0.159 4.163 4.320 0.004 0.000 0.216 741 A C 2.446 180.039 177.584 0.014 0.000 1.181 741 A CA 2.057 54.147 52.037 0.088 0.000 0.620 741 A CB -1.099 17.976 19.000 0.125 0.000 0.819 741 A HN 0.362 nan 8.150 nan 0.000 0.442 742 T N -0.543 113.997 114.554 -0.022 0.000 2.684 742 T HA -0.181 4.171 4.350 0.004 0.000 0.267 742 T C 1.625 176.235 174.700 -0.149 0.000 1.036 742 T CA 1.727 63.723 62.100 -0.173 0.000 1.148 742 T CB -0.458 68.250 68.868 -0.267 0.000 0.863 742 T HN 0.477 nan 8.240 nan 0.000 0.436 743 F N 2.247 122.105 119.950 -0.153 0.000 2.095 743 F HA -0.124 4.406 4.527 0.005 0.000 0.298 743 F C 2.411 178.162 175.800 -0.082 0.000 1.104 743 F CA 1.377 59.307 58.000 -0.115 0.000 1.232 743 F CB -0.244 38.721 39.000 -0.059 0.000 0.987 743 F HN -0.046 nan 8.300 nan 0.000 0.475 744 R N 0.035 120.431 120.500 -0.173 0.000 2.115 744 R HA -0.105 4.237 4.340 0.004 0.000 0.230 744 R C 2.288 178.445 176.300 -0.239 0.000 1.111 744 R CA 1.521 57.476 56.100 -0.241 0.000 0.976 744 R CB -0.526 29.744 30.300 -0.049 0.000 0.870 744 R HN 0.380 nan 8.270 nan 0.000 0.445 745 L N 0.463 121.573 121.223 -0.188 0.000 2.056 745 L HA -0.169 4.173 4.340 0.004 0.000 0.207 745 L C 2.296 179.028 176.870 -0.231 0.000 1.078 745 L CA 1.149 55.887 54.840 -0.171 0.000 0.749 745 L CB -0.375 41.598 42.059 -0.143 0.000 0.901 745 L HN 0.189 nan 8.230 nan 0.000 0.433 746 L N -1.060 119.986 121.223 -0.295 0.000 2.046 746 L HA -0.198 4.145 4.340 0.004 0.000 0.208 746 L C 2.533 179.175 176.870 -0.381 0.000 1.077 746 L CA 0.862 55.520 54.840 -0.304 0.000 0.747 746 L CB -0.602 41.295 42.059 -0.269 0.000 0.896 746 L HN 0.070 nan 8.230 nan 0.000 0.432 747 V N 0.166 119.801 119.914 -0.465 0.000 2.343 747 V HA -0.299 3.823 4.120 0.004 0.000 0.247 747 V C 2.776 178.686 176.094 -0.307 0.000 1.051 747 V CA 1.808 63.887 62.300 -0.367 0.000 1.036 747 V CB -0.909 30.660 31.823 -0.422 0.000 0.654 747 V HN 0.484 nan 8.190 nan 0.000 0.451 748 A N -0.070 122.594 122.820 -0.260 0.000 1.877 748 A HA -0.208 4.115 4.320 0.004 0.000 0.216 748 A C 2.176 179.636 177.584 -0.206 0.000 1.186 748 A CA 2.159 54.086 52.037 -0.184 0.000 0.620 748 A CB -0.624 18.302 19.000 -0.123 0.000 0.822 748 A HN 0.450 nan 8.150 nan 0.000 0.443 749 L N 0.206 121.283 121.223 -0.243 0.000 2.012 749 L HA -0.049 4.294 4.340 0.004 0.000 0.210 749 L C 2.427 179.068 176.870 -0.382 0.000 1.073 749 L CA 2.524 57.221 54.840 -0.240 0.000 0.748 749 L CB -1.216 40.722 42.059 -0.202 0.000 0.891 749 L HN 0.311 nan 8.230 nan 0.000 0.431 750 G N -1.821 106.539 108.800 -0.734 0.000 2.476 750 G HA2 -0.297 3.666 3.960 0.004 0.000 0.218 750 G HA3 -0.297 3.666 3.960 0.004 0.000 0.218 750 G C 1.451 175.878 174.900 -0.788 0.000 1.164 750 G CA 1.336 45.536 45.100 -1.500 0.000 0.768 750 G HN 0.450 nan 8.290 nan 0.000 0.560 751 T N 1.246 115.523 114.554 -0.462 0.000 2.720 751 T HA -0.043 4.309 4.350 0.004 0.000 0.268 751 T C 2.409 177.039 174.700 -0.118 0.000 1.037 751 T CA 0.951 62.921 62.100 -0.216 0.000 1.144 751 T CB -0.198 68.583 68.868 -0.146 0.000 0.864 751 T HN 0.145 nan 8.240 nan 0.000 0.444 752 L N 0.795 121.971 121.223 -0.078 0.000 2.017 752 L HA -0.010 4.332 4.340 0.004 0.000 0.208 752 L C 2.381 179.270 176.870 0.032 0.000 1.073 752 L CA 1.377 56.234 54.840 0.028 0.000 0.745 752 L CB -0.464 41.601 42.059 0.010 0.000 0.894 752 L HN 0.407 nan 8.230 nan 0.000 0.432 753 I N -4.476 116.073 120.570 -0.034 0.000 3.684 753 I HA 0.082 4.255 4.170 0.004 0.000 0.304 753 I C 0.734 176.882 176.117 0.052 0.000 1.278 753 I CA -0.086 61.214 61.300 0.000 0.000 1.272 753 I CB 0.006 37.987 38.000 -0.033 0.000 1.029 753 I HN -0.068 nan 8.210 nan 0.000 0.458 754 S N 2.946 118.686 115.700 0.067 0.000 2.498 754 S HA 0.029 4.502 4.470 0.004 0.000 0.281 754 S C 0.415 175.127 174.600 0.188 0.000 1.265 754 S CA 0.141 58.420 58.200 0.133 0.000 1.071 754 S CB -0.012 63.239 63.200 0.085 0.000 0.894 754 S HN 0.554 nan 8.310 nan 0.000 0.491 755 D N 0.891 121.380 120.400 0.149 0.000 3.076 755 D HA -0.157 4.486 4.640 0.004 0.000 0.218 755 D C -0.535 175.825 176.300 0.099 0.000 1.156 755 D CA 1.017 55.093 54.000 0.128 0.000 0.921 755 D CB -0.493 40.403 40.800 0.159 0.000 1.113 755 D HN 0.565 nan 8.370 nan 0.000 0.418 756 D N -0.358 120.096 120.400 0.090 0.000 2.358 756 D HA 0.283 4.926 4.640 0.004 0.000 0.253 756 D C 0.775 177.100 176.300 0.042 0.000 1.288 756 D CA -0.403 53.635 54.000 0.064 0.000 0.950 756 D CB 1.184 42.028 40.800 0.074 0.000 1.197 756 D HN -0.216 nan 8.370 nan 0.000 0.550 757 S N 2.347 118.067 115.700 0.033 0.000 2.402 757 S HA -0.109 4.364 4.470 0.004 0.000 0.229 757 S C 1.652 176.260 174.600 0.012 0.000 1.021 757 S CA 0.454 58.669 58.200 0.023 0.000 0.974 757 S CB 0.066 63.278 63.200 0.021 0.000 0.800 757 S HN 0.500 nan 8.310 nan 0.000 0.484 758 N N 2.123 120.827 118.700 0.007 0.000 2.120 758 N HA 0.013 4.756 4.740 0.004 0.000 0.188 758 N C 1.823 177.326 175.510 -0.012 0.000 1.024 758 N CA 1.296 54.343 53.050 -0.005 0.000 0.852 758 N CB -0.579 37.901 38.487 -0.012 0.000 1.003 758 N HN 0.437 nan 8.380 nan 0.000 0.424 759 A N 0.597 123.414 122.820 -0.006 0.000 1.930 759 A HA -0.054 4.269 4.320 0.004 0.000 0.217 759 A C 2.509 180.086 177.584 -0.011 0.000 1.175 759 A CA 1.092 53.121 52.037 -0.013 0.000 0.627 759 A CB -0.692 18.309 19.000 0.002 0.000 0.815 759 A HN 0.093 nan 8.150 nan 0.000 0.443 760 V N -0.358 119.556 119.914 0.000 0.000 2.261 760 V HA -0.317 3.806 4.120 0.004 0.000 0.246 760 V C 2.724 178.815 176.094 -0.004 0.000 1.047 760 V CA 2.421 64.722 62.300 0.001 0.000 1.015 760 V CB -0.824 31.008 31.823 0.014 0.000 0.642 760 V HN 0.632 nan 8.190 nan 0.000 0.446 761 Q N -0.161 119.637 119.800 -0.004 0.000 2.045 761 Q HA -0.213 4.129 4.340 0.004 0.000 0.206 761 Q C 2.063 178.054 176.000 -0.015 0.000 0.991 761 Q CA 2.130 57.928 55.803 -0.008 0.000 0.851 761 Q CB -0.522 28.211 28.738 -0.008 0.000 0.911 761 Q HN 0.635 nan 8.270 nan 0.000 0.418 762 L N -0.707 120.503 121.223 -0.022 0.000 2.083 762 L HA -0.159 4.183 4.340 0.004 0.000 0.209 762 L C 2.364 179.218 176.870 -0.028 0.000 1.083 762 L CA 0.962 55.784 54.840 -0.030 0.000 0.752 762 L CB -0.769 41.265 42.059 -0.042 0.000 0.899 762 L HN 0.259 nan 8.230 nan 0.000 0.433 763 A N 0.073 122.877 122.820 -0.026 0.000 1.908 763 A HA -0.217 4.105 4.320 0.004 0.000 0.218 763 A C 2.373 179.947 177.584 -0.017 0.000 1.181 763 A CA 1.627 53.650 52.037 -0.024 0.000 0.627 763 A CB -0.356 18.630 19.000 -0.024 0.000 0.818 763 A HN 0.263 nan 8.150 nan 0.000 0.445 764 K N 0.325 120.717 120.400 -0.013 0.000 2.057 764 K HA -0.141 4.182 4.320 0.004 0.000 0.207 764 K C 2.457 179.049 176.600 -0.012 0.000 1.049 764 K CA 1.675 57.956 56.287 -0.010 0.000 0.931 764 K CB -0.484 32.012 32.500 -0.007 0.000 0.714 764 K HN 0.712 nan 8.250 nan 0.000 0.440 765 S N 1.042 116.733 115.700 -0.016 0.000 2.383 765 S HA -0.104 4.369 4.470 0.004 0.000 0.227 765 S C 1.883 176.472 174.600 -0.018 0.000 1.026 765 S CA 0.764 58.954 58.200 -0.017 0.000 0.981 765 S CB -0.248 62.941 63.200 -0.020 0.000 0.818 765 S HN 0.062 nan 8.310 nan 0.000 0.472 766 L N 1.886 123.098 121.223 -0.020 0.000 2.552 766 L HA 0.334 4.676 4.340 0.004 0.000 0.227 766 L C 1.867 178.728 176.870 -0.015 0.000 1.146 766 L CA 0.851 55.679 54.840 -0.020 0.000 0.858 766 L CB -1.254 40.791 42.059 -0.023 0.000 0.969 766 L HN 0.650 nan 8.230 nan 0.000 0.451 767 G N -1.341 107.451 108.800 -0.013 0.000 2.176 767 G HA2 -0.271 3.691 3.960 0.004 0.000 0.252 767 G HA3 -0.271 3.691 3.960 0.004 0.000 0.252 767 G C 1.079 175.975 174.900 -0.007 0.000 1.024 767 G CA 0.401 45.494 45.100 -0.011 0.000 0.755 767 G HN 0.191 nan 8.290 nan 0.000 0.507 768 V N 1.234 121.143 119.914 -0.008 0.000 2.515 768 V HA -0.159 3.964 4.120 0.004 0.000 0.250 768 V C 2.853 178.950 176.094 0.005 0.000 1.058 768 V CA 2.611 64.910 62.300 -0.002 0.000 1.064 768 V CB -0.296 31.520 31.823 -0.011 0.000 0.675 768 V HN 0.745 nan 8.190 nan 0.000 0.461 769 D N 1.030 121.430 120.400 0.001 0.000 2.123 769 D HA -0.203 4.440 4.640 0.004 0.000 0.196 769 D C 2.169 178.471 176.300 0.004 0.000 0.992 769 D CA 1.911 55.914 54.000 0.005 0.000 0.833 769 D CB -0.676 40.126 40.800 0.003 0.000 0.954 769 D HN 0.600 nan 8.370 nan 0.000 0.455 770 S N -0.628 115.069 115.700 -0.004 0.000 2.446 770 S HA -0.104 4.369 4.470 0.004 0.000 0.225 770 S C 2.098 176.685 174.600 -0.021 0.000 1.016 770 S CA 0.419 58.611 58.200 -0.013 0.000 0.943 770 S CB -0.336 62.854 63.200 -0.017 0.000 0.786 770 S HN 0.218 nan 8.310 nan 0.000 0.508 771 Q N 0.974 120.770 119.800 -0.007 0.000 2.124 771 Q HA -0.041 4.302 4.340 0.004 0.000 0.202 771 Q C 2.100 178.104 176.000 0.006 0.000 0.977 771 Q CA 1.813 57.614 55.803 -0.003 0.000 0.850 771 Q CB -0.407 28.347 28.738 0.026 0.000 0.901 771 Q HN 0.942 nan 8.270 nan 0.000 0.429 772 I N -2.977 117.629 120.570 0.059 0.000 3.684 772 I HA -0.015 4.158 4.170 0.004 0.000 0.304 772 I C 1.396 177.551 176.117 0.063 0.000 1.278 772 I CA 0.387 61.792 61.300 0.175 0.000 1.272 772 I CB -0.017 38.093 38.000 0.183 0.000 1.029 772 I HN -0.083 nan 8.210 nan 0.000 0.458 773 K N 2.621 123.001 120.400 -0.033 0.000 2.147 773 K HA -0.149 4.173 4.320 0.004 0.000 0.205 773 K C 2.063 178.590 176.600 -0.121 0.000 1.049 773 K CA 1.778 58.035 56.287 -0.050 0.000 0.936 773 K CB -0.162 32.311 32.500 -0.045 0.000 0.722 773 K HN 0.570 nan 8.250 nan 0.000 0.446 774 K N 0.065 120.299 120.400 -0.277 0.000 2.281 774 K HA -0.171 4.151 4.320 0.004 0.000 0.203 774 K C 1.131 177.520 176.600 -0.352 0.000 1.046 774 K CA 1.447 57.514 56.287 -0.367 0.000 0.938 774 K CB -0.272 31.919 32.500 -0.516 0.000 0.737 774 K HN 0.115 nan 8.250 nan 0.000 0.458 775 Y N 1.576 121.876 120.300 0.001 0.000 2.583 775 Y HA 0.111 4.664 4.550 0.006 0.000 0.293 775 Y C 2.245 178.147 175.900 0.005 0.000 1.157 775 Y CA 0.164 58.268 58.100 0.007 0.000 1.315 775 Y CB 0.054 38.520 38.460 0.010 0.000 1.021 775 Y HN 0.079 nan 8.280 nan 0.000 0.536 776 S N -0.473 115.275 115.700 0.080 0.000 2.442 776 S HA -0.136 4.337 4.470 0.004 0.000 0.236 776 S C 1.862 176.481 174.600 0.032 0.000 1.007 776 S CA 1.421 59.649 58.200 0.046 0.000 0.965 776 S CB -0.360 62.848 63.200 0.013 0.000 0.773 776 S HN 0.577 nan 8.310 nan 0.000 0.504 777 S N 0.156 115.870 115.700 0.023 0.000 2.575 777 S HA 0.276 4.749 4.470 0.004 0.000 0.237 777 S C 0.095 174.714 174.600 0.032 0.000 0.975 777 S CA -0.494 57.715 58.200 0.015 0.000 0.960 777 S CB 0.102 63.297 63.200 -0.007 0.000 0.822 777 S HN 0.053 nan 8.310 nan 0.000 0.472 778 V N 2.685 122.637 119.914 0.063 0.000 2.427 778 V HA 0.535 4.658 4.120 0.004 0.000 0.268 778 V C 1.655 177.779 176.094 0.049 0.000 1.046 778 V CA 0.567 62.911 62.300 0.073 0.000 0.970 778 V CB 0.020 31.918 31.823 0.126 0.000 1.001 778 V HN 0.631 nan 8.190 nan 0.000 0.476 779 S N 4.828 120.550 115.700 0.035 0.000 2.343 779 S HA -0.053 4.419 4.470 0.004 0.000 0.212 779 S C 0.905 175.518 174.600 0.023 0.000 1.033 779 S CA 1.344 59.559 58.200 0.025 0.000 1.004 779 S CB -0.009 63.202 63.200 0.019 0.000 0.977 779 S HN 0.845 nan 8.310 nan 0.000 0.427 780 E N 1.725 121.938 120.200 0.021 0.000 2.199 780 E HA 0.624 4.976 4.350 0.004 0.000 0.269 780 E C -3.297 173.310 176.600 0.011 0.000 0.899 780 E CA -2.307 54.099 56.400 0.011 0.000 0.772 780 E CB 0.815 30.520 29.700 0.007 0.000 1.155 780 E HN 0.513 nan 8.360 nan 0.000 0.408 781 P HA 0.317 nan 4.420 nan 0.000 0.279 781 P C 0.728 178.012 177.300 -0.026 0.000 1.239 781 P CA -0.131 62.949 63.100 -0.034 0.000 0.789 781 P CB 1.496 33.145 31.700 -0.084 0.000 0.933 782 A N 4.074 126.888 122.820 -0.011 0.000 2.032 782 A HA -0.236 4.086 4.320 0.004 0.000 0.221 782 A C 1.995 179.589 177.584 0.017 0.000 1.165 782 A CA 1.946 53.992 52.037 0.016 0.000 0.645 782 A CB -0.971 18.049 19.000 0.034 0.000 0.807 782 A HN 0.740 nan 8.150 nan 0.000 0.453 783 K N -0.432 119.946 120.400 -0.037 0.000 2.152 783 K HA -0.090 4.233 4.320 0.004 0.000 0.206 783 K C 1.556 178.121 176.600 -0.058 0.000 1.048 783 K CA 1.612 57.851 56.287 -0.080 0.000 0.933 783 K CB -0.692 31.584 32.500 -0.374 0.000 0.721 783 K HN 0.194 nan 8.250 nan 0.000 0.447 784 V N 2.521 122.439 119.914 0.007 0.000 2.261 784 V HA -0.285 3.837 4.120 0.004 0.000 0.246 784 V C 2.766 178.898 176.094 0.062 0.000 1.047 784 V CA 2.324 64.684 62.300 0.101 0.000 1.015 784 V CB -0.556 31.312 31.823 0.076 0.000 0.642 784 V HN 0.658 nan 8.190 nan 0.000 0.446 785 S N -0.785 114.949 115.700 0.056 0.000 2.402 785 S HA -0.168 4.304 4.470 0.004 0.000 0.229 785 S C 1.819 176.436 174.600 0.027 0.000 1.021 785 S CA 1.099 59.334 58.200 0.058 0.000 0.974 785 S CB -0.367 62.864 63.200 0.051 0.000 0.800 785 S HN 0.588 nan 8.310 nan 0.000 0.484 786 E N 0.842 121.049 120.200 0.013 0.000 2.047 786 E HA -0.101 4.252 4.350 0.004 0.000 0.191 786 E C 2.417 179.041 176.600 0.041 0.000 0.987 786 E CA 1.023 57.454 56.400 0.051 0.000 0.799 786 E CB -0.909 28.915 29.700 0.207 0.000 0.752 786 E HN 0.629 nan 8.360 nan 0.000 0.449 787 C N 0.749 119.883 119.300 -0.276 0.000 2.432 787 C HA -0.162 4.301 4.460 0.004 0.000 0.277 787 C C 3.159 178.246 174.990 0.163 0.000 1.249 787 C CA 1.129 60.052 59.018 -0.159 0.000 1.725 787 C CB -1.149 26.416 27.740 -0.290 0.000 2.028 787 C HN 0.627 nan 8.230 nan 0.000 0.477 788 C N 1.190 120.536 119.300 0.076 0.000 2.413 788 C HA -0.082 4.380 4.460 0.004 0.000 0.276 788 C C 2.935 177.984 174.990 0.099 0.000 1.248 788 C CA 1.483 60.560 59.018 0.098 0.000 1.742 788 C CB -1.555 26.253 27.740 0.114 0.000 2.017 788 C HN 0.673 nan 8.230 nan 0.000 0.481 789 R N -0.859 119.666 120.500 0.042 0.000 2.096 789 R HA -0.107 4.235 4.340 0.004 0.000 0.235 789 R C 1.984 178.248 176.300 -0.059 0.000 1.127 789 R CA 1.889 57.957 56.100 -0.052 0.000 0.968 789 R CB -0.567 29.640 30.300 -0.155 0.000 0.861 789 R HN 0.534 nan 8.270 nan 0.000 0.440 790 F N 0.671 120.703 119.950 0.137 0.000 2.186 790 F HA -0.102 4.429 4.527 0.007 0.000 0.299 790 F C 2.206 178.175 175.800 0.282 0.000 1.090 790 F CA 1.047 59.160 58.000 0.189 0.000 1.307 790 F CB -0.285 38.809 39.000 0.157 0.000 1.019 790 F HN -0.075 nan 8.300 nan 0.000 0.489 791 I N -0.339 120.503 120.570 0.454 0.000 2.202 791 I HA -0.296 3.877 4.170 0.004 0.000 0.242 791 I C 2.192 178.393 176.117 0.139 0.000 1.091 791 I CA 1.237 62.681 61.300 0.240 0.000 1.368 791 I CB -0.651 37.386 38.000 0.062 0.000 1.058 791 I HN 0.082 nan 8.210 nan 0.000 0.410 792 L N 0.786 122.071 121.223 0.104 0.000 2.261 792 L HA -0.206 4.136 4.340 0.004 0.000 0.216 792 L C 2.036 178.942 176.870 0.060 0.000 1.114 792 L CA 0.908 55.785 54.840 0.061 0.000 0.777 792 L CB -0.754 41.326 42.059 0.037 0.000 0.910 792 L HN 0.350 nan 8.230 nan 0.000 0.440 793 N N 0.019 118.769 118.700 0.084 0.000 2.396 793 N HA -0.067 4.676 4.740 0.004 0.000 0.180 793 N C 1.701 177.269 175.510 0.096 0.000 1.028 793 N CA 1.075 54.173 53.050 0.080 0.000 0.893 793 N CB 0.022 38.565 38.487 0.094 0.000 0.967 793 N HN 0.384 nan 8.380 nan 0.000 0.440 794 L N -0.838 120.457 121.223 0.119 0.000 2.513 794 L HA 0.190 4.533 4.340 0.004 0.000 0.222 794 L C 0.316 177.224 176.870 0.065 0.000 1.096 794 L CA 0.040 54.943 54.840 0.105 0.000 0.857 794 L CB 0.106 42.249 42.059 0.141 0.000 1.026 794 L HN -0.010 nan 8.230 nan 0.000 0.469 795 L N 0.000 121.255 121.223 0.053 0.000 2.949 795 L HA 0.000 4.343 4.340 0.004 0.000 0.249 795 L CA 0.000 54.859 54.840 0.031 0.000 0.813 795 L CB 0.000 42.073 42.059 0.023 0.000 0.961 795 L HN 0.000 nan 8.230 nan 0.000 0.502