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 3gql_1_B DATA FIRST_RESID 463 DATA SEQUENCE YELPEDPRWE LPRDRLVLGK PLGEGAFGQV VLAEAIGLDK DKPNRVTKVA DATA SEQUENCE VKMLKSDATE KDLSDLISEM EMMKMIGKHK NIINLLGACT QDGPLYVIVE DATA SEQUENCE YASKGNLREY LQARRPPXXX XXXXXXXXPE EQLSSKDLVS CAYQVARGME DATA SEQUENCE YLASKKCIHR DLAARNVLVT EDNVMKIADF GLARXXXXXX XXXXXXXXXX DATA SEQUENCE PVKWMAPEAL FDRIYTHQSD VWSFGVLLWE IFTLGGSPYP GVPVEELFKL DATA SEQUENCE LKEGHRMDKP SNCTNELYMM MRDCWHAVPS QRPTFKQLVE DLDRIVALTS DATA SEQUENCE NQE 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 463 Y HA 0.000 nan 4.550 nan 0.000 0.201 463 Y C 0.000 175.890 175.900 -0.017 0.000 1.272 463 Y CA 0.000 58.091 58.100 -0.015 0.000 1.940 463 Y CB 0.000 38.453 38.460 -0.012 0.000 1.050 464 E N 1.076 121.268 120.200 -0.013 0.000 2.212 464 E HA 0.897 5.239 4.350 -0.014 0.000 0.270 464 E C -1.174 175.421 176.600 -0.009 0.000 0.956 464 E CA -0.546 55.846 56.400 -0.012 0.000 0.825 464 E CB 2.249 31.944 29.700 -0.008 0.000 1.167 464 E HN 1.264 nan 8.360 nan 0.000 0.400 465 L N 1.389 122.608 121.223 -0.008 0.000 2.445 465 L HA 0.530 4.862 4.340 -0.014 0.000 0.262 465 L C -2.511 174.363 176.870 0.006 0.000 0.974 465 L CA -2.169 52.670 54.840 -0.002 0.000 0.822 465 L CB 2.890 44.944 42.059 -0.007 0.000 1.339 465 L HN 0.440 nan 8.230 nan 0.000 0.409 466 P HA 0.078 nan 4.420 nan 0.000 0.271 466 P C -1.057 176.264 177.300 0.035 0.000 1.216 466 P CA -0.187 62.927 63.100 0.024 0.000 0.771 466 P CB 0.598 32.315 31.700 0.028 0.000 0.864 467 E N 2.259 122.481 120.200 0.037 0.000 2.167 467 E HA 0.096 4.437 4.350 -0.014 0.000 0.284 467 E C -0.778 175.864 176.600 0.070 0.000 1.016 467 E CA -0.473 55.958 56.400 0.051 0.000 0.817 467 E CB 0.417 30.140 29.700 0.037 0.000 1.080 467 E HN 0.260 nan 8.360 nan 0.000 0.397 468 D N 6.789 127.256 120.400 0.111 0.000 2.473 468 D HA 0.144 4.776 4.640 -0.014 0.000 0.226 468 D C -1.649 174.724 176.300 0.122 0.000 1.089 468 D CA -2.388 51.699 54.000 0.146 0.000 0.883 468 D CB 1.444 42.408 40.800 0.274 0.000 1.029 468 D HN 0.344 nan 8.370 nan 0.000 0.517 469 P HA -0.154 nan 4.420 nan 0.000 0.224 469 P C 0.929 178.202 177.300 -0.045 0.000 1.142 469 P CA 0.629 63.738 63.100 0.015 0.000 0.778 469 P CB 0.352 32.052 31.700 -0.001 0.000 0.764 470 R N -1.750 118.686 120.500 -0.106 0.000 2.148 470 R HA -0.051 4.281 4.340 -0.014 0.000 0.223 470 R C 1.661 177.656 176.300 -0.509 0.000 1.088 470 R CA 1.436 57.313 56.100 -0.372 0.000 0.985 470 R CB -0.402 29.570 30.300 -0.546 0.000 0.880 470 R HN 0.373 nan 8.270 nan 0.000 0.451 471 W N 0.088 121.400 121.300 0.020 0.000 3.097 471 W HA 0.197 4.845 4.660 -0.020 0.000 0.245 471 W C 0.242 176.775 176.519 0.024 0.000 1.120 471 W CA -0.795 56.564 57.345 0.023 0.000 1.468 471 W CB 0.052 29.529 29.460 0.027 0.000 0.851 471 W HN -0.175 nan 8.180 nan 0.000 0.692 472 E N 2.323 122.663 120.200 0.234 0.000 2.652 472 E HA 0.087 4.429 4.350 -0.014 0.000 0.255 472 E C -0.890 175.776 176.600 0.111 0.000 0.952 472 E CA 0.387 56.875 56.400 0.147 0.000 0.947 472 E CB 0.189 29.948 29.700 0.099 0.000 0.912 472 E HN 0.041 nan 8.360 nan 0.000 0.489 473 L N 6.783 128.070 121.223 0.107 0.000 2.362 473 L HA 0.552 4.884 4.340 -0.014 0.000 0.275 473 L C -2.494 174.420 176.870 0.073 0.000 0.998 473 L CA -2.234 52.657 54.840 0.085 0.000 0.820 473 L CB 1.846 43.962 42.059 0.094 0.000 1.270 473 L HN 0.475 nan 8.230 nan 0.000 0.415 474 P HA 0.131 nan 4.420 nan 0.000 0.261 474 P C 0.151 177.487 177.300 0.060 0.000 1.183 474 P CA 0.144 63.272 63.100 0.047 0.000 0.761 474 P CB 0.501 32.221 31.700 0.033 0.000 0.785 475 R N 3.127 123.666 120.500 0.066 0.000 2.139 475 R HA -0.217 4.114 4.340 -0.014 0.000 0.243 475 R C 1.146 177.494 176.300 0.080 0.000 1.145 475 R CA 2.202 58.360 56.100 0.096 0.000 0.976 475 R CB -0.283 30.059 30.300 0.071 0.000 0.866 475 R HN 0.601 nan 8.270 nan 0.000 0.449 476 D N -1.395 119.035 120.400 0.050 0.000 2.347 476 D HA -0.109 4.523 4.640 -0.014 0.000 0.215 476 D C 1.288 177.605 176.300 0.028 0.000 0.976 476 D CA 0.515 54.537 54.000 0.036 0.000 0.884 476 D CB 0.048 40.862 40.800 0.024 0.000 0.915 476 D HN -0.020 nan 8.370 nan 0.000 0.526 477 R N -0.752 119.767 120.500 0.032 0.000 2.356 477 R HA 0.370 4.702 4.340 -0.014 0.000 0.234 477 R C -0.754 175.555 176.300 0.015 0.000 0.929 477 R CA -0.185 55.928 56.100 0.021 0.000 1.084 477 R CB -0.014 30.301 30.300 0.024 0.000 1.105 477 R HN 0.169 nan 8.270 nan 0.000 0.515 478 L N 0.545 121.780 121.223 0.019 0.000 2.316 478 L HA 0.382 4.714 4.340 -0.014 0.000 0.280 478 L C -1.078 175.776 176.870 -0.027 0.000 1.006 478 L CA -0.720 54.115 54.840 -0.008 0.000 0.836 478 L CB 1.867 43.927 42.059 0.002 0.000 1.221 478 L HN -0.221 nan 8.230 nan 0.000 0.418 479 V N 6.504 126.391 119.914 -0.045 0.000 2.322 479 V HA 0.267 4.379 4.120 -0.014 0.000 0.258 479 V C 0.605 176.648 176.094 -0.083 0.000 1.074 479 V CA -0.573 61.697 62.300 -0.050 0.000 0.909 479 V CB 0.399 32.197 31.823 -0.042 0.000 1.090 479 V HN 0.553 nan 8.190 nan 0.000 0.486 480 L N 4.063 125.229 121.223 -0.094 0.000 2.461 480 L HA 0.508 4.839 4.340 -0.014 0.000 0.272 480 L C 1.144 177.954 176.870 -0.100 0.000 1.197 480 L CA 0.646 55.408 54.840 -0.129 0.000 0.836 480 L CB 0.388 42.364 42.059 -0.137 0.000 1.105 480 L HN 0.734 nan 8.230 nan 0.000 0.477 481 G N 0.343 109.074 108.800 -0.115 0.000 3.253 481 G HA2 0.510 4.462 3.960 -0.014 0.000 0.175 481 G HA3 0.510 4.462 3.960 -0.014 0.000 0.175 481 G C -0.661 174.187 174.900 -0.086 0.000 1.098 481 G CA -0.086 44.958 45.100 -0.095 0.000 0.790 481 G HN 0.555 nan 8.290 nan 0.000 0.648 482 K N 1.916 122.266 120.400 -0.083 0.000 2.412 482 K HA 0.534 4.846 4.320 -0.014 0.000 0.281 482 K C -2.202 174.357 176.600 -0.067 0.000 1.027 482 K CA -1.098 55.151 56.287 -0.063 0.000 0.989 482 K CB -0.439 32.031 32.500 -0.050 0.000 0.935 482 K HN 0.484 nan 8.250 nan 0.000 0.475 483 P HA 0.191 nan 4.420 nan 0.000 0.276 483 P C -0.061 177.224 177.300 -0.025 0.000 1.230 483 P CA -0.238 62.835 63.100 -0.045 0.000 0.776 483 P CB 0.809 32.487 31.700 -0.035 0.000 0.888 484 L N 1.343 122.555 121.223 -0.018 0.000 2.529 484 L HA 0.342 4.674 4.340 -0.014 0.000 0.223 484 L C 1.326 178.202 176.870 0.009 0.000 1.113 484 L CA 0.611 55.462 54.840 0.019 0.000 0.861 484 L CB -0.359 41.733 42.059 0.056 0.000 1.012 484 L HN 0.689 nan 8.230 nan 0.000 0.461 485 G N 0.560 109.354 108.800 -0.011 0.000 2.361 485 G HA2 0.042 3.994 3.960 -0.014 0.000 0.331 485 G HA3 0.042 3.994 3.960 -0.014 0.000 0.331 485 G C -1.762 173.120 174.900 -0.031 0.000 1.324 485 G CA -0.752 44.340 45.100 -0.014 0.000 0.984 485 G HN -0.030 nan 8.290 nan 0.000 0.586 486 E N 0.597 120.779 120.200 -0.030 0.000 2.183 486 E HA 0.670 5.011 4.350 -0.014 0.000 0.271 486 E C 0.665 177.234 176.600 -0.051 0.000 0.919 486 E CA -0.027 56.345 56.400 -0.046 0.000 0.781 486 E CB 1.341 31.022 29.700 -0.032 0.000 1.140 486 E HN 1.116 nan 8.360 nan 0.000 0.402 487 G N 1.632 110.377 108.800 -0.092 0.000 2.504 487 G HA2 0.369 4.321 3.960 -0.014 0.000 0.257 487 G HA3 0.369 4.321 3.960 -0.014 0.000 0.257 487 G C 0.675 175.556 174.900 -0.032 0.000 1.451 487 G CA 0.144 45.190 45.100 -0.091 0.000 1.059 487 G HN 0.625 nan 8.290 nan 0.000 0.550 488 A N -1.114 121.734 122.820 0.048 0.000 1.878 488 A HA 0.277 4.588 4.320 -0.014 0.000 0.213 488 A C 1.662 179.367 177.584 0.202 0.000 1.192 488 A CA 1.762 53.886 52.037 0.145 0.000 0.619 488 A CB -0.270 18.859 19.000 0.215 0.000 0.837 488 A HN 0.954 nan 8.150 nan 0.000 0.446 489 F N -2.015 117.918 119.950 -0.028 0.000 2.688 489 F HA 0.617 5.137 4.527 -0.011 0.000 0.310 489 F C 0.539 176.326 175.800 -0.022 0.000 1.098 489 F CA -0.890 57.095 58.000 -0.025 0.000 1.228 489 F CB -0.469 38.513 39.000 -0.031 0.000 1.042 489 F HN 0.174 nan 8.300 nan 0.000 0.557 490 G N 0.504 109.013 108.800 -0.486 0.000 3.140 490 G HA2 0.543 4.494 3.960 -0.014 0.000 0.271 490 G HA3 0.543 4.494 3.960 -0.014 0.000 0.271 490 G C -1.807 172.965 174.900 -0.213 0.000 1.370 490 G CA -0.871 43.972 45.100 -0.430 0.000 1.014 490 G HN 0.254 nan 8.290 nan 0.000 0.541 491 Q N 0.174 119.872 119.800 -0.170 0.000 2.650 491 Q HA 0.465 4.797 4.340 -0.014 0.000 0.239 491 Q C -1.527 174.411 176.000 -0.102 0.000 0.893 491 Q CA -0.446 55.294 55.803 -0.104 0.000 0.755 491 Q CB 1.819 30.519 28.738 -0.064 0.000 1.349 491 Q HN 0.368 nan 8.270 nan 0.000 0.461 492 V N 3.695 123.550 119.914 -0.099 0.000 2.583 492 V HA 0.500 4.611 4.120 -0.014 0.000 0.287 492 V C 0.242 176.290 176.094 -0.076 0.000 1.051 492 V CA -0.355 61.892 62.300 -0.089 0.000 1.010 492 V CB 1.132 32.913 31.823 -0.070 0.000 0.988 492 V HN 0.583 nan 8.190 nan 0.000 0.478 493 V N 3.813 123.667 119.914 -0.100 0.000 2.925 493 V HA 0.722 4.834 4.120 -0.014 0.000 0.311 493 V C -0.760 175.251 176.094 -0.138 0.000 1.104 493 V CA -1.098 61.138 62.300 -0.107 0.000 0.954 493 V CB 1.836 33.585 31.823 -0.123 0.000 1.022 493 V HN 0.688 nan 8.190 nan 0.000 0.427 494 L N 3.864 124.993 121.223 -0.155 0.000 2.439 494 L HA 0.881 5.213 4.340 -0.014 0.000 0.269 494 L C 0.300 177.034 176.870 -0.227 0.000 1.179 494 L CA 1.322 56.009 54.840 -0.255 0.000 0.828 494 L CB 0.806 42.663 42.059 -0.336 0.000 1.106 494 L HN 1.450 nan 8.230 nan 0.000 0.467 495 A N 3.618 126.292 122.820 -0.244 0.000 2.581 495 A HA 0.699 5.010 4.320 -0.014 0.000 0.290 495 A C -1.457 176.030 177.584 -0.161 0.000 1.119 495 A CA -0.715 51.211 52.037 -0.185 0.000 0.670 495 A CB 1.050 19.940 19.000 -0.182 0.000 1.280 495 A HN 0.667 nan 8.150 nan 0.000 0.425 496 E N 0.379 120.511 120.200 -0.114 0.000 2.185 496 E HA 0.530 4.872 4.350 -0.014 0.000 0.261 496 E C -0.617 175.952 176.600 -0.052 0.000 0.879 496 E CA -0.679 55.673 56.400 -0.080 0.000 0.756 496 E CB 2.026 31.686 29.700 -0.067 0.000 1.152 496 E HN 0.835 nan 8.360 nan 0.000 0.416 497 A N 4.907 127.706 122.820 -0.035 0.000 2.302 497 A HA 0.353 4.665 4.320 -0.014 0.000 0.295 497 A C 0.038 177.619 177.584 -0.005 0.000 1.235 497 A CA -0.432 51.597 52.037 -0.013 0.000 0.876 497 A CB -0.107 18.894 19.000 0.002 0.000 1.133 497 A HN 0.644 nan 8.150 nan 0.000 0.533 498 I N 2.460 123.029 120.570 -0.002 0.000 2.396 498 I HA 0.354 4.515 4.170 -0.014 0.000 0.289 498 I C 1.297 177.419 176.117 0.007 0.000 1.056 498 I CA 0.511 61.812 61.300 0.001 0.000 1.365 498 I CB 0.743 38.743 38.000 0.000 0.000 1.407 498 I HN 0.972 nan 8.210 nan 0.000 0.509 499 G N 5.691 114.495 108.800 0.006 0.000 2.351 499 G HA2 -0.257 3.694 3.960 -0.014 0.000 0.297 499 G HA3 -0.257 3.694 3.960 -0.014 0.000 0.297 499 G C 0.575 175.482 174.900 0.013 0.000 1.054 499 G CA -0.087 45.018 45.100 0.008 0.000 1.123 499 G HN 0.724 nan 8.290 nan 0.000 0.512 500 L N -1.115 120.118 121.223 0.016 0.000 2.275 500 L HA 0.107 4.438 4.340 -0.014 0.000 0.215 500 L C 0.570 177.451 176.870 0.019 0.000 1.119 500 L CA 1.146 56.001 54.840 0.024 0.000 0.790 500 L CB 0.162 42.239 42.059 0.030 0.000 0.919 500 L HN 0.337 nan 8.230 nan 0.000 0.443 501 D N -1.565 118.841 120.400 0.010 0.000 2.696 501 D HA 0.123 4.755 4.640 -0.014 0.000 0.251 501 D C 0.418 176.717 176.300 -0.003 0.000 1.188 501 D CA -0.327 53.673 54.000 0.001 0.000 0.876 501 D CB 2.173 42.973 40.800 -0.000 0.000 1.334 501 D HN -0.209 nan 8.370 nan 0.000 0.540 502 K N 0.651 121.046 120.400 -0.008 0.000 2.218 502 K HA -0.133 4.178 4.320 -0.014 0.000 0.205 502 K C 1.056 177.651 176.600 -0.008 0.000 1.046 502 K CA 1.132 57.414 56.287 -0.008 0.000 0.933 502 K CB 0.160 32.652 32.500 -0.014 0.000 0.728 502 K HN 0.373 nan 8.250 nan 0.000 0.454 503 D N -0.150 120.245 120.400 -0.009 0.000 2.269 503 D HA -0.064 4.568 4.640 -0.014 0.000 0.208 503 D C -0.114 176.184 176.300 -0.004 0.000 0.963 503 D CA 0.750 54.746 54.000 -0.007 0.000 0.864 503 D CB 0.323 41.118 40.800 -0.009 0.000 0.936 503 D HN -0.068 nan 8.370 nan 0.000 0.505 504 K N 0.833 121.231 120.400 -0.003 0.000 2.842 504 K HA 0.200 4.512 4.320 -0.014 0.000 0.176 504 K C -2.135 174.465 176.600 0.001 0.000 1.080 504 K CA -0.848 55.439 56.287 -0.001 0.000 0.954 504 K CB 1.837 34.337 32.500 0.001 0.000 1.203 504 K HN 0.129 nan 8.250 nan 0.000 0.611 505 P HA 0.009 nan 4.420 nan 0.000 0.245 505 P C -0.131 177.170 177.300 0.002 0.000 1.212 505 P CA 0.579 63.679 63.100 0.002 0.000 0.774 505 P CB 0.291 31.992 31.700 0.001 0.000 0.999 506 N N -0.119 118.582 118.700 0.001 0.000 2.273 506 N HA 0.085 4.817 4.740 -0.014 0.000 0.231 506 N C 0.725 176.235 175.510 0.001 0.000 1.134 506 N CA 0.130 53.180 53.050 0.001 0.000 0.856 506 N CB 0.237 38.724 38.487 0.000 0.000 1.068 506 N HN 0.188 nan 8.380 nan 0.000 0.510 507 R N 0.068 120.570 120.500 0.002 0.000 2.637 507 R HA 0.701 5.032 4.340 -0.014 0.000 0.291 507 R C -0.578 175.723 176.300 0.002 0.000 0.963 507 R CA -0.561 55.541 56.100 0.003 0.000 0.901 507 R CB 0.779 31.082 30.300 0.004 0.000 1.160 507 R HN -0.010 nan 8.270 nan 0.000 0.457 508 V N 1.763 121.677 119.914 0.001 0.000 2.532 508 V HA 0.717 4.829 4.120 -0.014 0.000 0.295 508 V C 0.118 176.213 176.094 0.001 0.000 1.041 508 V CA -0.473 61.825 62.300 -0.003 0.000 0.926 508 V CB 2.052 33.870 31.823 -0.009 0.000 0.992 508 V HN 0.992 nan 8.190 nan 0.000 0.457 509 T N 3.610 118.164 114.554 -0.001 0.000 2.893 509 T HA 0.442 4.784 4.350 -0.014 0.000 0.293 509 T C -0.547 174.150 174.700 -0.005 0.000 1.027 509 T CA -0.766 61.340 62.100 0.009 0.000 0.988 509 T CB 1.741 70.621 68.868 0.020 0.000 1.043 509 T HN 0.493 nan 8.240 nan 0.000 0.461 510 K N 2.356 122.761 120.400 0.008 0.000 2.297 510 K HA 0.583 4.895 4.320 -0.014 0.000 0.286 510 K C -0.322 176.277 176.600 -0.001 0.000 1.053 510 K CA -0.327 55.936 56.287 -0.040 0.000 0.940 510 K CB 0.351 32.851 32.500 0.001 0.000 1.019 510 K HN 0.509 nan 8.250 nan 0.000 0.475 511 V N -0.419 119.446 119.914 -0.083 0.000 3.181 511 V HA 0.904 5.016 4.120 -0.014 0.000 0.308 511 V C -1.138 174.913 176.094 -0.071 0.000 1.214 511 V CA -1.350 60.943 62.300 -0.012 0.000 1.053 511 V CB 1.937 33.755 31.823 -0.008 0.000 1.069 511 V HN 0.646 nan 8.190 nan 0.000 0.441 512 A N 1.392 124.217 122.820 0.007 0.000 2.273 512 A HA 0.813 5.124 4.320 -0.014 0.000 0.315 512 A C -0.600 176.946 177.584 -0.065 0.000 1.256 512 A CA -0.611 51.417 52.037 -0.015 0.000 0.851 512 A CB 1.061 20.109 19.000 0.079 0.000 1.172 512 A HN 1.365 nan 8.150 nan 0.000 0.508 513 V N 3.387 123.225 119.914 -0.125 0.000 2.350 513 V HA 0.307 4.419 4.120 -0.014 0.000 0.276 513 V C 0.352 176.359 176.094 -0.144 0.000 1.028 513 V CA -0.534 61.667 62.300 -0.165 0.000 0.860 513 V CB 1.032 32.659 31.823 -0.327 0.000 0.990 513 V HN 0.902 nan 8.190 nan 0.000 0.453 514 K N 6.622 126.962 120.400 -0.100 0.000 2.172 514 K HA 0.807 5.118 4.320 -0.014 0.000 0.276 514 K C -0.402 176.169 176.600 -0.048 0.000 1.013 514 K CA -0.492 55.730 56.287 -0.109 0.000 0.913 514 K CB 0.969 33.380 32.500 -0.148 0.000 1.055 514 K HN 0.857 nan 8.250 nan 0.000 0.461 515 M N 2.229 121.798 119.600 -0.052 0.000 2.813 515 M HA 0.387 4.859 4.480 -0.014 0.000 0.270 515 M C -1.437 174.840 176.300 -0.038 0.000 1.267 515 M CA -1.135 54.186 55.300 0.036 0.000 0.822 515 M CB 1.074 33.789 32.600 0.192 0.000 1.671 515 M HN 0.336 nan 8.290 nan 0.000 0.468 516 L N 1.383 122.602 121.223 -0.006 0.000 2.479 516 L HA 0.511 4.843 4.340 -0.014 0.000 0.249 516 L C 0.303 177.169 176.870 -0.007 0.000 1.178 516 L CA -0.990 53.837 54.840 -0.020 0.000 0.811 516 L CB 0.442 42.502 42.059 0.001 0.000 1.187 516 L HN 0.597 nan 8.230 nan 0.000 0.480 517 K N -0.110 120.287 120.400 -0.005 0.000 2.087 517 K HA 0.182 4.494 4.320 -0.014 0.000 0.255 517 K C 0.895 177.498 176.600 0.006 0.000 0.988 517 K CA -0.223 56.064 56.287 -0.000 0.000 0.915 517 K CB 1.410 33.910 32.500 0.001 0.000 1.043 517 K HN 0.641 nan 8.250 nan 0.000 0.457 518 S N -0.208 115.495 115.700 0.006 0.000 2.584 518 S HA -0.119 4.343 4.470 -0.014 0.000 0.240 518 S C 0.478 175.081 174.600 0.005 0.000 0.975 518 S CA 1.028 59.232 58.200 0.005 0.000 0.949 518 S CB -0.399 62.804 63.200 0.005 0.000 0.761 518 S HN 0.657 nan 8.310 nan 0.000 0.536 519 D N 0.093 120.498 120.400 0.007 0.000 2.760 519 D HA 0.354 4.986 4.640 -0.014 0.000 0.314 519 D C -0.043 176.265 176.300 0.013 0.000 1.464 519 D CA -0.425 53.581 54.000 0.009 0.000 0.797 519 D CB 0.000 40.805 40.800 0.008 0.000 1.149 519 D HN 0.328 nan 8.370 nan 0.000 0.455 520 A N 0.634 123.463 122.820 0.015 0.000 2.409 520 A HA 0.425 4.736 4.320 -0.014 0.000 0.262 520 A C 0.663 178.261 177.584 0.024 0.000 1.113 520 A CA -0.050 52.003 52.037 0.026 0.000 0.790 520 A CB 0.712 19.730 19.000 0.029 0.000 1.046 520 A HN 0.182 nan 8.150 nan 0.000 0.496 521 T N 0.037 114.609 114.554 0.029 0.000 2.766 521 T HA 0.065 4.407 4.350 -0.014 0.000 0.295 521 T C 1.294 176.006 174.700 0.020 0.000 1.024 521 T CA 0.401 62.513 62.100 0.020 0.000 1.018 521 T CB 0.474 69.352 68.868 0.017 0.000 1.002 521 T HN 0.792 nan 8.240 nan 0.000 0.532 522 E N 0.649 120.855 120.200 0.010 0.000 2.268 522 E HA -0.106 4.235 4.350 -0.014 0.000 0.195 522 E C 1.940 178.544 176.600 0.007 0.000 0.995 522 E CA 0.917 57.321 56.400 0.007 0.000 0.836 522 E CB 0.011 29.711 29.700 0.000 0.000 0.763 522 E HN 0.560 nan 8.360 nan 0.000 0.491 523 K N 0.337 120.740 120.400 0.004 0.000 2.076 523 K HA -0.123 4.188 4.320 -0.014 0.000 0.204 523 K C 1.458 178.062 176.600 0.007 0.000 1.051 523 K CA 1.331 57.613 56.287 -0.008 0.000 0.949 523 K CB 0.140 32.626 32.500 -0.023 0.000 0.726 523 K HN 0.084 nan 8.250 nan 0.000 0.443 524 D N 1.410 121.838 120.400 0.048 0.000 2.116 524 D HA -0.213 4.418 4.640 -0.014 0.000 0.193 524 D C 1.935 178.329 176.300 0.157 0.000 0.998 524 D CA 0.941 55.027 54.000 0.143 0.000 0.836 524 D CB -0.251 40.647 40.800 0.164 0.000 0.951 524 D HN 0.158 nan 8.370 nan 0.000 0.449 525 L N 0.899 122.171 121.223 0.083 0.000 2.042 525 L HA -0.180 4.152 4.340 -0.014 0.000 0.210 525 L C 2.358 179.260 176.870 0.053 0.000 1.076 525 L CA 1.738 56.614 54.840 0.060 0.000 0.749 525 L CB -0.874 41.200 42.059 0.025 0.000 0.893 525 L HN -0.077 nan 8.230 nan 0.000 0.432 526 S N -0.877 114.840 115.700 0.027 0.000 2.356 526 S HA -0.201 4.260 4.470 -0.014 0.000 0.223 526 S C 1.718 176.315 174.600 -0.005 0.000 1.032 526 S CA 1.564 59.765 58.200 0.001 0.000 1.005 526 S CB -0.472 62.716 63.200 -0.019 0.000 0.867 526 S HN 0.615 nan 8.310 nan 0.000 0.449 527 D N 0.907 121.293 120.400 -0.023 0.000 2.178 527 D HA -0.045 4.587 4.640 -0.014 0.000 0.201 527 D C 1.826 178.197 176.300 0.117 0.000 0.980 527 D CA 0.577 54.506 54.000 -0.119 0.000 0.842 527 D CB -0.454 40.067 40.800 -0.465 0.000 0.948 527 D HN 0.330 nan 8.370 nan 0.000 0.472 528 L N 0.705 122.106 121.223 0.297 0.000 2.027 528 L HA -0.044 4.287 4.340 -0.014 0.000 0.206 528 L C 2.117 179.055 176.870 0.113 0.000 1.074 528 L CA 1.283 56.308 54.840 0.309 0.000 0.745 528 L CB -0.526 41.631 42.059 0.164 0.000 0.898 528 L HN -0.032 nan 8.230 nan 0.000 0.433 529 I N -1.464 119.140 120.570 0.056 0.000 2.179 529 I HA -0.310 3.852 4.170 -0.014 0.000 0.242 529 I C 2.665 178.778 176.117 -0.007 0.000 1.088 529 I CA 1.475 62.780 61.300 0.008 0.000 1.357 529 I CB -0.576 37.425 38.000 0.002 0.000 1.051 529 I HN 0.293 nan 8.210 nan 0.000 0.409 530 S N 0.253 115.950 115.700 -0.006 0.000 2.374 530 S HA -0.298 4.163 4.470 -0.014 0.000 0.227 530 S C 2.052 176.633 174.600 -0.032 0.000 1.037 530 S CA 2.103 60.286 58.200 -0.029 0.000 1.024 530 S CB -0.283 62.885 63.200 -0.054 0.000 0.861 530 S HN 0.495 nan 8.310 nan 0.000 0.456 531 E N 0.147 120.342 120.200 -0.008 0.000 2.028 531 E HA -0.191 4.151 4.350 -0.014 0.000 0.191 531 E C 2.217 178.780 176.600 -0.062 0.000 0.988 531 E CA 1.360 57.748 56.400 -0.021 0.000 0.799 531 E CB -0.340 29.398 29.700 0.064 0.000 0.755 531 E HN 0.669 nan 8.360 nan 0.000 0.447 532 M N 0.677 120.237 119.600 -0.067 0.000 2.106 532 M HA -0.219 4.252 4.480 -0.014 0.000 0.259 532 M C 1.768 177.973 176.300 -0.158 0.000 1.068 532 M CA 1.731 56.950 55.300 -0.135 0.000 1.100 532 M CB -0.001 32.523 32.600 -0.126 0.000 1.351 532 M HN 0.019 nan 8.290 nan 0.000 0.404 533 E N 0.120 120.263 120.200 -0.096 0.000 2.110 533 E HA -0.177 4.165 4.350 -0.014 0.000 0.193 533 E C 2.033 178.607 176.600 -0.044 0.000 0.988 533 E CA 1.264 57.621 56.400 -0.071 0.000 0.804 533 E CB -0.400 29.280 29.700 -0.034 0.000 0.745 533 E HN 0.566 nan 8.360 nan 0.000 0.458 534 M N -0.169 119.414 119.600 -0.029 0.000 2.175 534 M HA -0.037 4.435 4.480 -0.014 0.000 0.264 534 M C 2.275 178.605 176.300 0.050 0.000 1.063 534 M CA 1.128 56.435 55.300 0.011 0.000 1.119 534 M CB -0.636 31.973 32.600 0.016 0.000 1.377 534 M HN 0.135 nan 8.290 nan 0.000 0.415 535 M N -0.548 119.065 119.600 0.021 0.000 2.159 535 M HA -0.232 4.240 4.480 -0.014 0.000 0.263 535 M C 1.973 178.286 176.300 0.022 0.000 1.063 535 M CA 1.513 56.863 55.300 0.083 0.000 1.110 535 M CB -0.482 32.109 32.600 -0.015 0.000 1.374 535 M HN 0.191 nan 8.290 nan 0.000 0.411 536 K N -0.023 120.318 120.400 -0.099 0.000 2.057 536 K HA -0.097 4.215 4.320 -0.014 0.000 0.207 536 K C 2.020 178.696 176.600 0.126 0.000 1.049 536 K CA 1.196 57.459 56.287 -0.040 0.000 0.931 536 K CB -0.107 32.343 32.500 -0.083 0.000 0.714 536 K HN 0.306 nan 8.250 nan 0.000 0.440 537 M N 0.505 120.154 119.600 0.081 0.000 2.099 537 M HA -0.110 4.361 4.480 -0.014 0.000 0.262 537 M C 2.315 178.668 176.300 0.089 0.000 1.067 537 M CA 1.537 56.888 55.300 0.086 0.000 1.124 537 M CB -0.694 31.937 32.600 0.052 0.000 1.353 537 M HN 0.139 nan 8.290 nan 0.000 0.410 538 I N -0.026 120.601 120.570 0.094 0.000 2.264 538 I HA -0.137 4.025 4.170 -0.014 0.000 0.248 538 I C 1.240 177.454 176.117 0.162 0.000 1.111 538 I CA 0.902 62.248 61.300 0.077 0.000 1.382 538 I CB -0.776 37.277 38.000 0.088 0.000 1.060 538 I HN 0.485 nan 8.210 nan 0.000 0.418 539 G N 1.042 109.975 108.800 0.222 0.000 2.707 539 G HA2 -0.177 3.775 3.960 -0.014 0.000 0.686 539 G HA3 -0.177 3.775 3.960 -0.014 0.000 0.686 539 G C -0.510 174.560 174.900 0.283 0.000 1.315 539 G CA -0.816 44.453 45.100 0.281 0.000 0.832 539 G HN 0.156 nan 8.290 nan 0.000 0.573 540 K N 0.341 120.853 120.400 0.187 0.000 2.154 540 K HA 0.572 4.884 4.320 -0.014 0.000 0.264 540 K C -0.073 176.418 176.600 -0.182 0.000 1.008 540 K CA -0.582 55.737 56.287 0.054 0.000 0.937 540 K CB 1.035 33.567 32.500 0.053 0.000 1.002 540 K HN 0.732 nan 8.250 nan 0.000 0.469 541 H N 1.339 120.197 119.070 -0.353 0.000 3.121 541 H HA 0.077 4.624 4.556 -0.014 0.000 0.337 541 H C -0.191 174.963 175.328 -0.292 0.000 1.198 541 H CA -0.388 55.335 56.048 -0.542 0.000 1.274 541 H CB 1.217 30.305 29.762 -1.124 0.000 1.954 541 H HN 0.515 nan 8.280 nan 0.000 0.531 542 K N 2.041 122.257 120.400 -0.306 0.000 2.063 542 K HA -0.113 4.199 4.320 -0.014 0.000 0.208 542 K C 0.611 177.255 176.600 0.073 0.000 1.048 542 K CA 1.731 57.962 56.287 -0.093 0.000 0.928 542 K CB 0.043 32.436 32.500 -0.178 0.000 0.713 542 K HN 0.455 nan 8.250 nan 0.000 0.442 543 N N 1.001 119.878 118.700 0.296 0.000 2.389 543 N HA 0.141 4.873 4.740 -0.014 0.000 0.237 543 N C -0.487 175.002 175.510 -0.035 0.000 1.148 543 N CA -0.177 52.907 53.050 0.056 0.000 0.854 543 N CB 0.038 38.508 38.487 -0.028 0.000 1.115 543 N HN 0.240 nan 8.380 nan 0.000 0.492 544 I N -4.016 116.559 120.570 0.009 0.000 2.913 544 I HA 0.455 4.617 4.170 -0.014 0.000 0.302 544 I C -0.910 175.290 176.117 0.138 0.000 1.246 544 I CA -1.187 60.140 61.300 0.044 0.000 1.010 544 I CB 1.571 39.508 38.000 -0.105 0.000 1.259 544 I HN -0.259 nan 8.210 nan 0.000 0.434 545 I N 4.212 124.933 120.570 0.251 0.000 2.505 545 I HA 0.158 4.320 4.170 -0.014 0.000 0.287 545 I C -0.091 176.163 176.117 0.228 0.000 1.104 545 I CA 0.393 61.797 61.300 0.174 0.000 1.387 545 I CB -0.480 37.585 38.000 0.107 0.000 1.404 545 I HN 0.623 nan 8.210 nan 0.000 0.528 546 N N 5.729 124.516 118.700 0.146 0.000 2.456 546 N HA 0.322 5.054 4.740 -0.014 0.000 0.296 546 N C -0.409 175.162 175.510 0.102 0.000 1.102 546 N CA -0.735 52.406 53.050 0.150 0.000 0.924 546 N CB 2.353 40.914 38.487 0.124 0.000 1.186 546 N HN 0.361 nan 8.380 nan 0.000 0.492 547 L N 1.522 122.788 121.223 0.072 0.000 2.426 547 L HA 0.173 4.504 4.340 -0.014 0.000 0.271 547 L C 0.612 177.558 176.870 0.126 0.000 1.169 547 L CA 0.467 55.292 54.840 -0.024 0.000 0.836 547 L CB 0.298 42.188 42.059 -0.282 0.000 1.112 547 L HN 0.571 nan 8.230 nan 0.000 0.465 548 L N 3.775 125.080 121.223 0.137 0.000 2.766 548 L HA 0.551 4.883 4.340 -0.014 0.000 0.241 548 L C 0.797 177.860 176.870 0.321 0.000 1.080 548 L CA 0.296 55.280 54.840 0.239 0.000 0.909 548 L CB 0.321 42.462 42.059 0.137 0.000 1.277 548 L HN 0.811 nan 8.230 nan 0.000 0.510 549 G N -0.204 108.740 108.800 0.240 0.000 2.428 549 G HA2 0.690 4.642 3.960 -0.014 0.000 0.304 549 G HA3 0.690 4.642 3.960 -0.014 0.000 0.304 549 G C -2.170 172.815 174.900 0.143 0.000 1.303 549 G CA 0.142 45.407 45.100 0.274 0.000 0.825 549 G HN 0.112 nan 8.290 nan 0.000 0.484 550 A N -1.882 121.030 122.820 0.154 0.000 2.599 550 A HA 0.615 4.927 4.320 -0.014 0.000 0.294 550 A C -1.322 176.336 177.584 0.124 0.000 1.055 550 A CA -0.190 51.911 52.037 0.107 0.000 0.683 550 A CB 0.917 19.944 19.000 0.044 0.000 1.278 550 A HN 1.722 nan 8.150 nan 0.000 0.412 551 C N 1.931 121.305 119.300 0.124 0.000 2.316 551 C HA 0.662 5.114 4.460 -0.014 0.000 0.324 551 C C 1.412 176.398 174.990 -0.006 0.000 1.226 551 C CA 0.319 59.385 59.018 0.079 0.000 1.450 551 C CB 0.076 27.896 27.740 0.133 0.000 2.123 551 C HN 1.034 nan 8.230 nan 0.000 0.454 552 T N -1.435 113.117 114.554 -0.003 0.000 3.004 552 T HA 0.159 4.501 4.350 -0.014 0.000 0.266 552 T C 0.198 174.877 174.700 -0.035 0.000 0.986 552 T CA 0.114 62.199 62.100 -0.025 0.000 0.902 552 T CB 0.221 69.091 68.868 0.004 0.000 1.118 552 T HN 0.590 nan 8.240 nan 0.000 0.522 553 Q N 1.734 121.517 119.800 -0.028 0.000 2.306 553 Q HA 0.360 4.691 4.340 -0.014 0.000 0.265 553 Q C -0.746 175.229 176.000 -0.043 0.000 1.022 553 Q CA -0.379 55.409 55.803 -0.026 0.000 0.853 553 Q CB 1.242 29.976 28.738 -0.006 0.000 1.327 553 Q HN 0.291 nan 8.270 nan 0.000 0.449 554 D N 0.969 121.345 120.400 -0.041 0.000 2.737 554 D HA -0.137 4.495 4.640 -0.014 0.000 0.238 554 D C 0.300 176.558 176.300 -0.070 0.000 1.157 554 D CA 1.753 55.727 54.000 -0.043 0.000 0.694 554 D CB -1.072 39.712 40.800 -0.026 0.000 1.021 554 D HN 0.914 nan 8.370 nan 0.000 0.420 555 G N -0.373 108.368 108.800 -0.097 0.000 2.369 555 G HA2 0.254 4.205 3.960 -0.014 0.000 0.307 555 G HA3 0.254 4.205 3.960 -0.014 0.000 0.307 555 G C -2.916 171.854 174.900 -0.217 0.000 1.327 555 G CA -0.646 44.365 45.100 -0.148 0.000 0.963 555 G HN 0.106 nan 8.290 nan 0.000 0.590 556 P HA 0.368 nan 4.420 nan 0.000 0.269 556 P C -0.084 176.933 177.300 -0.471 0.000 1.209 556 P CA -0.318 62.582 63.100 -0.333 0.000 0.776 556 P CB 1.096 32.613 31.700 -0.305 0.000 0.876 557 L N 4.064 125.143 121.223 -0.240 0.000 2.477 557 L HA 0.145 4.476 4.340 -0.014 0.000 0.272 557 L C -0.970 175.878 176.870 -0.037 0.000 1.157 557 L CA 0.165 54.921 54.840 -0.139 0.000 0.889 557 L CB -1.037 40.992 42.059 -0.049 0.000 1.158 557 L HN 0.178 nan 8.230 nan 0.000 0.473 558 Y N 4.729 125.012 120.300 -0.028 0.000 2.328 558 Y HA 0.432 4.975 4.550 -0.013 0.000 0.333 558 Y C -0.200 175.674 175.900 -0.042 0.000 0.958 558 Y CA -1.200 56.878 58.100 -0.037 0.000 1.167 558 Y CB 1.789 40.234 38.460 -0.025 0.000 1.151 558 Y HN 0.265 nan 8.280 nan 0.000 0.470 559 V N 6.413 126.386 119.914 0.097 0.000 2.304 559 V HA 0.285 4.396 4.120 -0.014 0.000 0.269 559 V C 0.207 176.291 176.094 -0.017 0.000 1.036 559 V CA -0.604 61.699 62.300 0.004 0.000 0.840 559 V CB 0.276 32.070 31.823 -0.048 0.000 1.036 559 V HN 0.544 nan 8.190 nan 0.000 0.466 560 I N 6.814 127.385 120.570 0.001 0.000 2.308 560 I HA 0.302 4.463 4.170 -0.014 0.000 0.293 560 I C 0.290 176.408 176.117 0.000 0.000 1.078 560 I CA 0.021 61.320 61.300 -0.002 0.000 1.292 560 I CB 0.774 38.793 38.000 0.031 0.000 1.423 560 I HN 0.509 nan 8.210 nan 0.000 0.493 561 V N 2.225 122.135 119.914 -0.007 0.000 3.204 561 V HA 0.535 4.646 4.120 -0.014 0.000 0.316 561 V C 0.004 176.125 176.094 0.044 0.000 1.160 561 V CA -1.051 61.255 62.300 0.010 0.000 1.044 561 V CB 1.414 33.225 31.823 -0.020 0.000 1.136 561 V HN 0.593 nan 8.190 nan 0.000 0.455 562 E N 0.497 120.733 120.200 0.059 0.000 2.392 562 E HA 0.191 4.533 4.350 -0.014 0.000 0.264 562 E C -1.482 175.185 176.600 0.112 0.000 1.024 562 E CA -0.027 56.421 56.400 0.081 0.000 0.903 562 E CB 0.705 30.441 29.700 0.061 0.000 0.963 562 E HN 0.673 nan 8.360 nan 0.000 0.432 563 Y N 1.417 121.710 120.300 -0.011 0.000 2.320 563 Y HA 0.420 4.970 4.550 0.000 0.000 0.334 563 Y C -0.734 175.157 175.900 -0.016 0.000 1.055 563 Y CA -1.222 56.866 58.100 -0.019 0.000 1.143 563 Y CB 1.082 39.530 38.460 -0.020 0.000 1.193 563 Y HN 0.450 nan 8.280 nan 0.000 0.477 564 A N 4.560 127.000 122.820 -0.634 0.000 2.508 564 A HA 0.397 4.708 4.320 -0.014 0.000 0.336 564 A C 0.884 177.965 177.584 -0.838 0.000 1.360 564 A CA 0.002 51.700 52.037 -0.565 0.000 0.841 564 A CB -0.320 18.514 19.000 -0.276 0.000 1.136 564 A HN 0.973 nan 8.150 nan 0.000 0.489 565 S N 2.192 117.296 115.700 -0.992 0.000 2.387 565 S HA -0.198 4.264 4.470 -0.014 0.000 0.230 565 S C 1.002 175.478 174.600 -0.206 0.000 1.035 565 S CA 1.551 59.386 58.200 -0.608 0.000 1.014 565 S CB -0.420 62.655 63.200 -0.208 0.000 0.836 565 S HN 0.644 nan 8.310 nan 0.000 0.466 566 K N 2.506 122.811 120.400 -0.158 0.000 3.100 566 K HA 0.395 4.707 4.320 -0.014 0.000 0.256 566 K C 1.140 177.738 176.600 -0.003 0.000 1.146 566 K CA 0.157 56.434 56.287 -0.017 0.000 1.233 566 K CB -0.565 31.969 32.500 0.057 0.000 1.226 566 K HN 0.524 nan 8.250 nan 0.000 0.442 567 G N 2.426 111.199 108.800 -0.045 0.000 2.707 567 G HA2 -0.370 3.581 3.960 -0.014 0.000 0.279 567 G HA3 -0.370 3.581 3.960 -0.014 0.000 0.279 567 G C -0.199 174.680 174.900 -0.035 0.000 1.345 567 G CA -0.077 45.013 45.100 -0.017 0.000 0.912 567 G HN 0.677 nan 8.290 nan 0.000 0.563 568 N N -1.201 117.497 118.700 -0.004 0.000 2.381 568 N HA 0.386 5.118 4.740 -0.014 0.000 0.254 568 N C 1.369 176.898 175.510 0.031 0.000 1.264 568 N CA -0.031 53.013 53.050 -0.010 0.000 0.942 568 N CB 0.549 39.035 38.487 -0.001 0.000 1.190 568 N HN 0.829 nan 8.380 nan 0.000 0.495 569 L N -0.340 120.891 121.223 0.013 0.000 2.187 569 L HA -0.048 4.284 4.340 -0.014 0.000 0.213 569 L C 2.423 179.377 176.870 0.139 0.000 1.100 569 L CA 1.648 56.531 54.840 0.072 0.000 0.765 569 L CB -0.682 41.397 42.059 0.033 0.000 0.904 569 L HN 0.778 nan 8.230 nan 0.000 0.437 570 R N -0.532 120.027 120.500 0.098 0.000 2.055 570 R HA -0.128 4.204 4.340 -0.014 0.000 0.228 570 R C 2.160 178.518 176.300 0.096 0.000 1.143 570 R CA 1.686 57.845 56.100 0.099 0.000 0.945 570 R CB -0.190 30.165 30.300 0.092 0.000 0.841 570 R HN 0.471 nan 8.270 nan 0.000 0.429 571 E N -0.583 119.672 120.200 0.092 0.000 2.077 571 E HA -0.267 4.075 4.350 -0.014 0.000 0.193 571 E C 1.804 178.465 176.600 0.101 0.000 0.989 571 E CA 1.451 57.899 56.400 0.080 0.000 0.800 571 E CB -0.331 29.412 29.700 0.072 0.000 0.746 571 E HN 0.374 nan 8.360 nan 0.000 0.452 572 Y N 1.584 121.881 120.300 -0.006 0.000 2.114 572 Y HA -0.267 4.275 4.550 -0.014 0.000 0.282 572 Y C 1.914 177.807 175.900 -0.012 0.000 1.165 572 Y CA 1.566 59.659 58.100 -0.012 0.000 1.148 572 Y CB -0.203 38.246 38.460 -0.018 0.000 0.972 572 Y HN -0.044 nan 8.280 nan 0.000 0.504 573 L N -0.521 120.714 121.223 0.020 0.000 2.007 573 L HA -0.228 4.104 4.340 -0.014 0.000 0.205 573 L C 2.586 179.401 176.870 -0.092 0.000 1.073 573 L CA 1.526 56.314 54.840 -0.086 0.000 0.744 573 L CB -0.778 41.280 42.059 -0.001 0.000 0.898 573 L HN 0.219 nan 8.230 nan 0.000 0.435 574 Q N 0.090 119.871 119.800 -0.032 0.000 2.062 574 Q HA -0.275 4.057 4.340 -0.014 0.000 0.209 574 Q C 2.166 178.135 176.000 -0.051 0.000 0.996 574 Q CA 1.941 57.728 55.803 -0.028 0.000 0.859 574 Q CB -0.444 28.297 28.738 0.005 0.000 0.920 574 Q HN 0.566 nan 8.270 nan 0.000 0.415 575 A N 0.693 123.478 122.820 -0.059 0.000 2.259 575 A HA -0.131 4.180 4.320 -0.014 0.000 0.212 575 A C 1.304 178.820 177.584 -0.114 0.000 1.178 575 A CA 0.877 52.872 52.037 -0.069 0.000 0.734 575 A CB -0.147 18.822 19.000 -0.053 0.000 0.774 575 A HN 0.199 nan 8.150 nan 0.000 0.481 576 R N -0.724 119.683 120.500 -0.155 0.000 2.662 576 R HA 0.192 4.523 4.340 -0.014 0.000 0.396 576 R C -0.255 175.977 176.300 -0.113 0.000 1.096 576 R CA -0.285 55.714 56.100 -0.169 0.000 1.081 576 R CB 0.508 30.632 30.300 -0.293 0.000 1.382 576 R HN 0.339 nan 8.270 nan 0.000 0.580 577 R N 1.886 122.338 120.500 -0.081 0.000 2.531 577 R HA 0.211 4.542 4.340 -0.014 0.000 0.273 577 R C -2.131 174.141 176.300 -0.046 0.000 1.070 577 R CA -1.474 54.592 56.100 -0.057 0.000 1.112 577 R CB 0.404 30.678 30.300 -0.044 0.000 1.049 577 R HN -0.043 nan 8.270 nan 0.000 0.508 578 P HA 0.221 nan 4.420 nan 0.000 0.287 578 P C -2.258 175.028 177.300 -0.024 0.000 1.294 578 P CA -1.090 61.993 63.100 -0.030 0.000 0.776 578 P CB 0.403 32.087 31.700 -0.026 0.000 0.889 592 E N 1.343 121.514 120.200 -0.047 0.000 2.416 592 E HA 0.054 4.395 4.350 -0.014 0.000 0.254 592 E C 1.052 177.619 176.600 -0.055 0.000 1.241 592 E CA 0.073 56.443 56.400 -0.050 0.000 0.969 592 E CB 1.472 31.127 29.700 -0.075 0.000 0.999 592 E HN 0.687 nan 8.360 nan 0.000 0.481 593 E N -0.805 119.367 120.200 -0.047 0.000 2.421 593 E HA 0.020 4.362 4.350 -0.014 0.000 0.209 593 E C 0.017 176.591 176.600 -0.045 0.000 0.871 593 E CA -0.012 56.363 56.400 -0.042 0.000 1.064 593 E CB 0.419 30.103 29.700 -0.026 0.000 1.075 593 E HN 0.434 nan 8.360 nan 0.000 0.513 594 Q N 0.559 120.333 119.800 -0.045 0.000 2.281 594 Q HA 0.642 4.973 4.340 -0.014 0.000 0.263 594 Q C -1.390 174.589 176.000 -0.035 0.000 0.989 594 Q CA -0.735 55.045 55.803 -0.038 0.000 0.852 594 Q CB 1.901 30.625 28.738 -0.022 0.000 1.337 594 Q HN 0.121 nan 8.270 nan 0.000 0.418 595 L N 0.652 121.852 121.223 -0.039 0.000 2.446 595 L HA 0.743 5.075 4.340 -0.014 0.000 0.268 595 L C 0.292 177.161 176.870 -0.001 0.000 0.975 595 L CA -0.539 54.288 54.840 -0.022 0.000 0.848 595 L CB 1.089 43.117 42.059 -0.053 0.000 1.225 595 L HN 0.853 nan 8.230 nan 0.000 0.410 596 S N 1.341 117.050 115.700 0.015 0.000 2.586 596 S HA 0.118 4.579 4.470 -0.014 0.000 0.256 596 S C 1.820 176.445 174.600 0.042 0.000 1.392 596 S CA 0.713 58.927 58.200 0.024 0.000 0.983 596 S CB 0.554 63.770 63.200 0.027 0.000 0.897 596 S HN 2.162 nan 8.310 nan 0.000 0.566 597 S N 1.386 117.117 115.700 0.050 0.000 2.501 597 S HA 0.053 4.515 4.470 -0.014 0.000 0.220 597 S C 1.706 176.371 174.600 0.109 0.000 0.997 597 S CA 0.572 58.824 58.200 0.087 0.000 0.919 597 S CB -0.271 62.969 63.200 0.067 0.000 0.778 597 S HN 0.779 nan 8.310 nan 0.000 0.523 598 K N 1.588 122.032 120.400 0.073 0.000 2.057 598 K HA -0.129 4.182 4.320 -0.014 0.000 0.206 598 K C 1.130 177.783 176.600 0.088 0.000 1.050 598 K CA 1.637 57.967 56.287 0.071 0.000 0.935 598 K CB -0.350 32.176 32.500 0.043 0.000 0.715 598 K HN 0.254 nan 8.250 nan 0.000 0.439 599 D N 1.147 121.595 120.400 0.079 0.000 2.228 599 D HA -0.179 4.453 4.640 -0.014 0.000 0.203 599 D C 1.937 178.296 176.300 0.098 0.000 0.988 599 D CA 0.949 55.001 54.000 0.087 0.000 0.864 599 D CB 0.026 40.874 40.800 0.080 0.000 0.928 599 D HN 0.311 nan 8.370 nan 0.000 0.469 600 L N 0.274 121.559 121.223 0.104 0.000 2.131 600 L HA -0.097 4.234 4.340 -0.014 0.000 0.206 600 L C 2.515 179.455 176.870 0.116 0.000 1.087 600 L CA 0.449 55.331 54.840 0.071 0.000 0.767 600 L CB -0.167 41.968 42.059 0.128 0.000 0.917 600 L HN -0.070 nan 8.230 nan 0.000 0.441 601 V N -0.423 119.626 119.914 0.226 0.000 2.323 601 V HA -0.220 3.891 4.120 -0.014 0.000 0.244 601 V C 2.668 178.889 176.094 0.212 0.000 1.041 601 V CA 1.870 64.328 62.300 0.262 0.000 1.025 601 V CB -0.669 31.273 31.823 0.198 0.000 0.656 601 V HN 0.583 nan 8.190 nan 0.000 0.451 602 S N -0.508 115.292 115.700 0.167 0.000 2.402 602 S HA -0.263 4.198 4.470 -0.014 0.000 0.229 602 S C 2.076 176.822 174.600 0.243 0.000 1.021 602 S CA 1.445 59.772 58.200 0.211 0.000 0.974 602 S CB -1.233 62.054 63.200 0.144 0.000 0.800 602 S HN 0.598 nan 8.310 nan 0.000 0.484 603 C N 2.204 121.596 119.300 0.154 0.000 2.413 603 C HA 0.135 4.587 4.460 -0.014 0.000 0.276 603 C C 3.065 178.126 174.990 0.118 0.000 1.248 603 C CA 0.977 60.058 59.018 0.105 0.000 1.742 603 C CB -1.765 26.012 27.740 0.061 0.000 2.017 603 C HN 0.703 nan 8.230 nan 0.000 0.481 604 A N -1.833 121.068 122.820 0.136 0.000 2.119 604 A HA -0.019 4.293 4.320 -0.014 0.000 0.216 604 A C 1.891 179.688 177.584 0.356 0.000 1.152 604 A CA 1.239 53.398 52.037 0.204 0.000 0.708 604 A CB -0.870 18.209 19.000 0.132 0.000 0.805 604 A HN 0.814 nan 8.150 nan 0.000 0.460 605 Y N 0.654 121.058 120.300 0.172 0.000 2.220 605 Y HA -0.155 4.387 4.550 -0.014 0.000 0.291 605 Y C 2.304 178.271 175.900 0.112 0.000 1.129 605 Y CA 2.052 60.241 58.100 0.149 0.000 1.161 605 Y CB -0.432 38.093 38.460 0.108 0.000 0.997 605 Y HN 0.437 nan 8.280 nan 0.000 0.522 606 Q N -0.766 119.013 119.800 -0.036 0.000 2.079 606 Q HA -0.134 4.198 4.340 -0.014 0.000 0.200 606 Q C 2.271 178.202 176.000 -0.116 0.000 0.974 606 Q CA 1.832 57.544 55.803 -0.152 0.000 0.840 606 Q CB -0.264 28.461 28.738 -0.023 0.000 0.898 606 Q HN 0.362 nan 8.270 nan 0.000 0.430 607 V N 0.820 120.745 119.914 0.017 0.000 2.626 607 V HA -0.219 3.892 4.120 -0.014 0.000 0.252 607 V C 2.040 178.109 176.094 -0.043 0.000 1.067 607 V CA 1.662 63.999 62.300 0.061 0.000 1.081 607 V CB -0.643 31.326 31.823 0.243 0.000 0.686 607 V HN 0.369 nan 8.190 nan 0.000 0.468 608 A N -0.332 122.441 122.820 -0.079 0.000 2.021 608 A HA -0.045 4.266 4.320 -0.014 0.000 0.216 608 A C 2.365 179.762 177.584 -0.312 0.000 1.163 608 A CA 0.745 52.593 52.037 -0.315 0.000 0.676 608 A CB -0.253 18.640 19.000 -0.179 0.000 0.818 608 A HN 0.485 nan 8.150 nan 0.000 0.453 609 R N -0.753 119.556 120.500 -0.318 0.000 2.075 609 R HA -0.020 4.311 4.340 -0.014 0.000 0.226 609 R C 2.343 178.399 176.300 -0.406 0.000 1.114 609 R CA 0.940 56.859 56.100 -0.301 0.000 0.972 609 R CB -0.495 29.625 30.300 -0.301 0.000 0.869 609 R HN 0.477 nan 8.270 nan 0.000 0.437 610 G N 0.915 109.457 108.800 -0.430 0.000 2.432 610 G HA2 -0.215 3.737 3.960 -0.014 0.000 0.219 610 G HA3 -0.215 3.737 3.960 -0.014 0.000 0.219 610 G C 1.424 176.047 174.900 -0.461 0.000 1.135 610 G CA 0.474 45.256 45.100 -0.529 0.000 0.767 610 G HN 0.064 nan 8.290 nan 0.000 0.550 611 M N 0.836 120.116 119.600 -0.533 0.000 2.287 611 M HA 0.045 4.517 4.480 -0.014 0.000 0.266 611 M C 2.576 178.434 176.300 -0.738 0.000 1.079 611 M CA 1.324 56.137 55.300 -0.812 0.000 1.146 611 M CB -0.674 30.992 32.600 -1.556 0.000 1.374 611 M HN 0.633 nan 8.290 nan 0.000 0.435 612 E N -0.686 119.227 120.200 -0.479 0.000 2.150 612 E HA -0.225 4.117 4.350 -0.014 0.000 0.193 612 E C 1.988 178.492 176.600 -0.160 0.000 0.985 612 E CA 1.084 57.367 56.400 -0.196 0.000 0.814 612 E CB -0.743 28.922 29.700 -0.058 0.000 0.752 612 E HN 0.469 nan 8.360 nan 0.000 0.466 613 Y N 1.962 122.067 120.300 -0.324 0.000 2.092 613 Y HA -0.125 4.417 4.550 -0.014 0.000 0.282 613 Y C 2.072 177.819 175.900 -0.255 0.000 1.126 613 Y CA 1.738 59.678 58.100 -0.267 0.000 1.111 613 Y CB -0.408 37.792 38.460 -0.434 0.000 0.987 613 Y HN -0.042 nan 8.280 nan 0.000 0.489 614 L N 0.120 121.182 121.223 -0.269 0.000 2.051 614 L HA -0.346 3.986 4.340 -0.014 0.000 0.214 614 L C 2.731 179.459 176.870 -0.237 0.000 1.076 614 L CA 1.525 56.174 54.840 -0.317 0.000 0.758 614 L CB -1.140 40.755 42.059 -0.273 0.000 0.890 614 L HN 0.439 nan 8.230 nan 0.000 0.433 615 A N -0.072 122.621 122.820 -0.212 0.000 1.930 615 A HA -0.193 4.119 4.320 -0.014 0.000 0.217 615 A C 2.463 179.860 177.584 -0.312 0.000 1.175 615 A CA 1.782 53.688 52.037 -0.218 0.000 0.627 615 A CB -0.617 18.241 19.000 -0.237 0.000 0.815 615 A HN 0.547 nan 8.150 nan 0.000 0.443 616 S N -1.198 114.333 115.700 -0.281 0.000 2.474 616 S HA -0.018 4.443 4.470 -0.014 0.000 0.235 616 S C 1.301 175.752 174.600 -0.248 0.000 0.997 616 S CA 1.397 59.451 58.200 -0.243 0.000 0.949 616 S CB -0.117 62.957 63.200 -0.209 0.000 0.766 616 S HN 0.303 nan 8.310 nan 0.000 0.517 617 K N 1.140 121.357 120.400 -0.305 0.000 2.493 617 K HA 0.316 4.627 4.320 -0.014 0.000 0.207 617 K C 0.269 176.806 176.600 -0.104 0.000 1.033 617 K CA -0.190 55.943 56.287 -0.256 0.000 1.161 617 K CB -0.038 32.223 32.500 -0.398 0.000 0.873 617 K HN 0.164 nan 8.250 nan 0.000 0.491 618 K N -2.184 118.202 120.400 -0.024 0.000 3.529 618 K HA -0.238 4.073 4.320 -0.014 0.000 0.313 618 K C 0.039 176.726 176.600 0.145 0.000 1.316 618 K CA 0.938 57.292 56.287 0.113 0.000 0.988 618 K CB -2.980 29.549 32.500 0.049 0.000 1.252 618 K HN 0.395 nan 8.250 nan 0.000 0.438 619 C N 2.111 121.465 119.300 0.090 0.000 2.576 619 C HA 0.456 4.907 4.460 -0.014 0.000 0.401 619 C C 0.815 175.870 174.990 0.109 0.000 1.314 619 C CA -0.570 58.482 59.018 0.056 0.000 1.855 619 C CB -0.747 26.976 27.740 -0.029 0.000 2.537 619 C HN 0.287 nan 8.230 nan 0.000 0.578 620 I N 7.736 128.313 120.570 0.012 0.000 2.382 620 I HA 0.208 4.370 4.170 -0.014 0.000 0.285 620 I C 1.292 177.447 176.117 0.064 0.000 1.007 620 I CA -0.472 60.824 61.300 -0.006 0.000 1.142 620 I CB 0.884 38.800 38.000 -0.141 0.000 1.289 620 I HN 0.824 nan 8.210 nan 0.000 0.453 621 H N 6.987 126.108 119.070 0.085 0.000 2.319 621 H HA -0.087 4.460 4.556 -0.014 0.000 0.299 621 H C 1.205 176.577 175.328 0.074 0.000 1.092 621 H CA 2.031 58.140 56.048 0.102 0.000 1.302 621 H CB 0.402 30.240 29.762 0.128 0.000 1.373 621 H HN 0.586 nan 8.280 nan 0.000 0.497 622 R N -0.902 119.793 120.500 0.325 0.000 3.884 622 R HA -0.212 4.120 4.340 -0.014 0.000 0.464 622 R C -0.372 176.111 176.300 0.305 0.000 0.963 622 R CA 1.333 57.588 56.100 0.258 0.000 1.408 622 R CB -1.415 28.805 30.300 -0.133 0.000 2.054 622 R HN 0.386 nan 8.270 nan 0.000 0.522 623 D N -0.082 120.536 120.400 0.363 0.000 3.404 623 D HA 0.135 4.767 4.640 -0.014 0.000 0.329 623 D C -1.151 175.061 176.300 -0.147 0.000 1.421 623 D CA -0.424 53.684 54.000 0.180 0.000 0.742 623 D CB 0.348 41.252 40.800 0.173 0.000 1.290 623 D HN 0.062 nan 8.370 nan 0.000 0.600 624 L N 1.535 122.644 121.223 -0.191 0.000 2.367 624 L HA 0.739 5.070 4.340 -0.014 0.000 0.275 624 L C -0.440 176.358 176.870 -0.119 0.000 1.129 624 L CA 0.391 55.034 54.840 -0.329 0.000 0.839 624 L CB 0.652 42.697 42.059 -0.024 0.000 1.133 624 L HN 0.274 nan 8.230 nan 0.000 0.453 625 A N 3.715 126.418 122.820 -0.195 0.000 2.586 625 A HA 0.679 4.991 4.320 -0.014 0.000 0.291 625 A C 0.364 177.898 177.584 -0.083 0.000 1.062 625 A CA -0.144 51.764 52.037 -0.215 0.000 0.666 625 A CB 0.241 18.719 19.000 -0.871 0.000 1.281 625 A HN 1.051 nan 8.150 nan 0.000 0.421 626 A N 0.299 123.139 122.820 0.033 0.000 2.019 626 A HA -0.099 4.213 4.320 -0.014 0.000 0.219 626 A C 1.880 179.461 177.584 -0.004 0.000 1.164 626 A CA 1.932 53.998 52.037 0.050 0.000 0.644 626 A CB -0.577 18.495 19.000 0.121 0.000 0.805 626 A HN 1.074 nan 8.150 nan 0.000 0.449 627 R N -0.917 119.541 120.500 -0.069 0.000 2.235 627 R HA 0.052 4.384 4.340 -0.014 0.000 0.213 627 R C 0.345 176.602 176.300 -0.072 0.000 1.059 627 R CA 1.326 57.384 56.100 -0.071 0.000 0.997 627 R CB -0.326 29.899 30.300 -0.124 0.000 0.884 627 R HN 0.279 nan 8.270 nan 0.000 0.462 628 N N 0.764 119.409 118.700 -0.092 0.000 2.251 628 N HA 0.136 4.868 4.740 -0.014 0.000 0.217 628 N C -1.123 174.389 175.510 0.004 0.000 1.124 628 N CA 0.090 53.115 53.050 -0.041 0.000 0.843 628 N CB 1.360 39.801 38.487 -0.078 0.000 1.024 628 N HN -0.024 nan 8.380 nan 0.000 0.501 629 V N 1.603 121.513 119.914 -0.007 0.000 2.588 629 V HA 0.477 4.588 4.120 -0.014 0.000 0.304 629 V C -0.087 175.989 176.094 -0.030 0.000 1.042 629 V CA -0.742 61.559 62.300 0.000 0.000 0.877 629 V CB 2.638 34.463 31.823 0.002 0.000 0.996 629 V HN -0.037 nan 8.190 nan 0.000 0.425 630 L N 4.285 125.480 121.223 -0.046 0.000 2.330 630 L HA 0.744 5.076 4.340 -0.014 0.000 0.271 630 L C -0.806 175.968 176.870 -0.159 0.000 1.013 630 L CA -1.025 53.759 54.840 -0.093 0.000 0.816 630 L CB 2.232 44.245 42.059 -0.078 0.000 1.287 630 L HN 0.327 nan 8.230 nan 0.000 0.435 631 V N 0.073 119.841 119.914 -0.243 0.000 2.459 631 V HA 0.398 4.510 4.120 -0.014 0.000 0.295 631 V C 0.456 176.384 176.094 -0.278 0.000 1.029 631 V CA -0.606 61.481 62.300 -0.356 0.000 0.874 631 V CB 1.672 33.029 31.823 -0.776 0.000 0.985 631 V HN 0.950 nan 8.190 nan 0.000 0.438 632 T N 0.591 115.013 114.554 -0.219 0.000 2.814 632 T HA 0.268 4.610 4.350 -0.014 0.000 0.284 632 T C 1.014 175.629 174.700 -0.142 0.000 0.998 632 T CA -0.074 61.913 62.100 -0.188 0.000 0.935 632 T CB 0.968 69.761 68.868 -0.123 0.000 1.167 632 T HN 0.576 nan 8.240 nan 0.000 0.545 633 E N 0.179 120.316 120.200 -0.105 0.000 2.267 633 E HA -0.118 4.224 4.350 -0.014 0.000 0.197 633 E C 0.695 177.286 176.600 -0.015 0.000 0.998 633 E CA 1.242 57.618 56.400 -0.041 0.000 0.830 633 E CB -0.464 29.232 29.700 -0.006 0.000 0.751 633 E HN 0.629 nan 8.360 nan 0.000 0.491 634 D N 0.268 120.652 120.400 -0.027 0.000 2.427 634 D HA 0.088 4.720 4.640 -0.014 0.000 0.224 634 D C -0.514 175.778 176.300 -0.013 0.000 1.157 634 D CA -0.053 53.941 54.000 -0.008 0.000 0.828 634 D CB -0.167 40.630 40.800 -0.006 0.000 0.974 634 D HN 0.094 nan 8.370 nan 0.000 0.498 635 N N 0.197 118.873 118.700 -0.040 0.000 2.727 635 N HA -0.145 4.587 4.740 -0.014 0.000 0.251 635 N C -0.818 174.644 175.510 -0.081 0.000 1.040 635 N CA 0.342 53.351 53.050 -0.067 0.000 0.712 635 N CB -1.333 37.182 38.487 0.045 0.000 0.912 635 N HN 0.085 nan 8.380 nan 0.000 0.545 636 V N 1.348 121.199 119.914 -0.105 0.000 2.398 636 V HA 0.363 4.475 4.120 -0.014 0.000 0.286 636 V C 0.783 176.812 176.094 -0.109 0.000 1.026 636 V CA -0.688 61.566 62.300 -0.076 0.000 0.868 636 V CB 1.798 33.590 31.823 -0.052 0.000 0.982 636 V HN 0.128 nan 8.190 nan 0.000 0.443 637 M N 4.938 124.490 119.600 -0.081 0.000 2.188 637 M HA 0.387 4.859 4.480 -0.014 0.000 0.354 637 M C -0.196 176.074 176.300 -0.049 0.000 1.342 637 M CA 0.315 55.568 55.300 -0.079 0.000 1.117 637 M CB -0.033 32.541 32.600 -0.043 0.000 1.670 637 M HN 0.519 nan 8.290 nan 0.000 0.466 638 K N 4.136 124.510 120.400 -0.043 0.000 2.604 638 K HA 0.526 4.838 4.320 -0.014 0.000 0.247 638 K C -0.718 175.906 176.600 0.041 0.000 0.956 638 K CA -0.499 55.786 56.287 -0.003 0.000 0.896 638 K CB 1.799 34.298 32.500 -0.001 0.000 1.131 638 K HN 0.590 nan 8.250 nan 0.000 0.440 639 I N 2.436 123.043 120.570 0.063 0.000 2.752 639 I HA 0.020 4.181 4.170 -0.014 0.000 0.287 639 I C 0.538 176.841 176.117 0.310 0.000 1.188 639 I CA 0.382 61.773 61.300 0.152 0.000 1.427 639 I CB 0.693 38.766 38.000 0.122 0.000 1.365 639 I HN 0.613 nan 8.210 nan 0.000 0.585 640 A N 3.511 126.516 122.820 0.308 0.000 2.435 640 A HA 0.538 4.850 4.320 -0.014 0.000 0.296 640 A C -0.587 177.099 177.584 0.170 0.000 1.147 640 A CA -0.576 51.578 52.037 0.195 0.000 0.775 640 A CB 0.933 19.972 19.000 0.066 0.000 1.340 640 A HN 0.797 nan 8.150 nan 0.000 0.427 641 D N -0.220 120.067 120.400 -0.188 0.000 2.803 641 D HA -0.156 4.476 4.640 -0.014 0.000 0.233 641 D C -0.653 175.408 176.300 -0.398 0.000 1.182 641 D CA 1.750 55.594 54.000 -0.259 0.000 0.726 641 D CB -1.453 39.323 40.800 -0.039 0.000 0.987 641 D HN 0.530 nan 8.370 nan 0.000 0.412 642 F N -2.282 117.498 119.950 -0.284 0.000 2.492 642 F HA 0.630 5.149 4.527 -0.014 0.000 0.327 642 F C 1.382 177.053 175.800 -0.214 0.000 1.079 642 F CA -0.862 56.894 58.000 -0.407 0.000 0.967 642 F CB 1.207 40.044 39.000 -0.272 0.000 1.169 642 F HN 0.048 nan 8.300 nan 0.000 0.472 643 G N 1.902 110.702 108.800 -0.000 0.000 2.356 643 G HA2 -0.281 3.671 3.960 -0.014 0.000 0.296 643 G HA3 -0.281 3.671 3.960 -0.014 0.000 0.296 643 G C 0.342 175.189 174.900 -0.089 0.000 1.022 643 G CA 0.708 45.799 45.100 -0.015 0.000 0.961 643 G HN 0.845 nan 8.290 nan 0.000 0.510 644 L N -0.783 120.357 121.223 -0.137 0.000 1.995 644 L HA 0.529 4.861 4.340 -0.014 0.000 0.206 644 L C 1.610 178.371 176.870 -0.182 0.000 1.098 644 L CA 1.745 56.502 54.840 -0.138 0.000 0.762 644 L CB -0.177 41.812 42.059 -0.116 0.000 0.900 644 L HN 0.706 nan 8.230 nan 0.000 0.441 645 A N -1.812 120.895 122.820 -0.190 0.000 2.594 645 A HA 0.684 4.995 4.320 -0.014 0.000 0.291 645 A C -0.365 177.113 177.584 -0.176 0.000 1.105 645 A CA -0.246 51.659 52.037 -0.220 0.000 0.694 645 A CB 0.816 19.631 19.000 -0.308 0.000 1.291 645 A HN 0.217 nan 8.150 nan 0.000 0.410 664 V N 1.629 121.717 119.914 0.289 0.000 2.871 664 V HA -0.015 4.097 4.120 -0.014 0.000 0.256 664 V C 2.007 178.158 176.094 0.095 0.000 1.082 664 V CA 1.541 63.926 62.300 0.142 0.000 1.105 664 V CB -0.624 31.213 31.823 0.023 0.000 0.713 664 V HN 0.244 nan 8.190 nan 0.000 0.473 665 K N -0.787 119.687 120.400 0.124 0.000 2.555 665 K HA -0.059 4.253 4.320 -0.014 0.000 0.193 665 K C 1.445 177.897 176.600 -0.246 0.000 1.032 665 K CA 0.723 56.898 56.287 -0.187 0.000 1.004 665 K CB -0.038 32.187 32.500 -0.459 0.000 0.804 665 K HN 0.575 nan 8.250 nan 0.000 0.496 666 W N 0.125 121.520 121.300 0.159 0.000 2.901 666 W HA 0.242 4.894 4.660 -0.012 0.000 0.281 666 W C 0.341 177.008 176.519 0.246 0.000 1.167 666 W CA -0.435 57.054 57.345 0.241 0.000 1.506 666 W CB 0.267 29.845 29.460 0.197 0.000 0.985 666 W HN -0.024 nan 8.180 nan 0.000 0.590 667 M N 1.122 120.877 119.600 0.257 0.000 2.239 667 M HA 0.252 4.723 4.480 -0.014 0.000 0.348 667 M C 0.625 176.687 176.300 -0.396 0.000 1.239 667 M CA 0.168 55.462 55.300 -0.010 0.000 1.114 667 M CB 0.720 33.260 32.600 -0.100 0.000 1.641 667 M HN -0.257 nan 8.290 nan 0.000 0.453 668 A N 4.933 127.373 122.820 -0.633 0.000 2.287 668 A HA 0.412 4.724 4.320 -0.014 0.000 0.273 668 A C -1.851 175.138 177.584 -0.991 0.000 1.091 668 A CA -1.466 49.744 52.037 -1.379 0.000 0.817 668 A CB -0.205 18.298 19.000 -0.828 0.000 1.069 668 A HN 0.591 nan 8.150 nan 0.000 0.492 669 P HA -0.283 nan 4.420 nan 0.000 0.214 669 P C 1.445 178.448 177.300 -0.494 0.000 1.172 669 P CA 2.069 64.741 63.100 -0.714 0.000 0.925 669 P CB -0.045 31.416 31.700 -0.399 0.000 0.793 670 E N 0.119 120.140 120.200 -0.299 0.000 2.097 670 E HA -0.249 4.092 4.350 -0.014 0.000 0.196 670 E C 1.930 178.360 176.600 -0.284 0.000 1.000 670 E CA 2.129 58.423 56.400 -0.177 0.000 0.804 670 E CB -1.361 28.260 29.700 -0.132 0.000 0.740 670 E HN 0.203 nan 8.360 nan 0.000 0.454 671 A N 1.182 123.725 122.820 -0.462 0.000 1.968 671 A HA -0.029 4.283 4.320 -0.014 0.000 0.217 671 A C 2.232 179.493 177.584 -0.538 0.000 1.169 671 A CA 1.243 52.861 52.037 -0.697 0.000 0.638 671 A CB -0.463 17.975 19.000 -0.936 0.000 0.812 671 A HN 0.287 nan 8.150 nan 0.000 0.446 672 L N -1.987 118.909 121.223 -0.545 0.000 2.131 672 L HA 0.137 4.469 4.340 -0.014 0.000 0.206 672 L C 1.668 178.287 176.870 -0.418 0.000 1.087 672 L CA 1.801 56.312 54.840 -0.548 0.000 0.767 672 L CB -0.566 40.986 42.059 -0.845 0.000 0.917 672 L HN 0.307 nan 8.230 nan 0.000 0.441 673 F N -0.781 119.070 119.950 -0.166 0.000 2.582 673 F HA 0.183 4.702 4.527 -0.013 0.000 0.290 673 F C 1.296 177.041 175.800 -0.092 0.000 1.115 673 F CA 0.103 58.032 58.000 -0.117 0.000 1.445 673 F CB -0.127 38.803 39.000 -0.117 0.000 1.126 673 F HN 0.125 nan 8.300 nan 0.000 0.574 674 D N -0.590 119.837 120.400 0.044 0.000 2.594 674 D HA 0.147 4.779 4.640 -0.014 0.000 0.256 674 D C 0.128 176.423 176.300 -0.008 0.000 1.393 674 D CA 0.010 54.023 54.000 0.021 0.000 0.797 674 D CB 0.400 41.213 40.800 0.020 0.000 1.110 674 D HN -0.093 nan 8.370 nan 0.000 0.495 675 R N 0.328 120.796 120.500 -0.054 0.000 3.741 675 R HA -0.177 4.155 4.340 -0.014 0.000 0.292 675 R C -0.063 176.254 176.300 0.029 0.000 1.176 675 R CA 0.476 56.597 56.100 0.036 0.000 0.794 675 R CB -2.614 27.797 30.300 0.185 0.000 1.213 675 R HN 0.356 nan 8.270 nan 0.000 0.494 676 I N 1.662 122.141 120.570 -0.151 0.000 2.278 676 I HA 0.102 4.264 4.170 -0.014 0.000 0.296 676 I C -0.083 175.944 176.117 -0.149 0.000 1.121 676 I CA -0.359 60.901 61.300 -0.066 0.000 1.267 676 I CB 0.067 38.032 38.000 -0.059 0.000 1.447 676 I HN -0.016 nan 8.210 nan 0.000 0.509 677 Y N 4.649 124.942 120.300 -0.013 0.000 2.328 677 Y HA 0.487 5.029 4.550 -0.013 0.000 0.337 677 Y C 0.910 176.795 175.900 -0.024 0.000 1.008 677 Y CA -0.587 57.509 58.100 -0.007 0.000 1.129 677 Y CB 1.524 39.983 38.460 -0.001 0.000 1.185 677 Y HN 0.530 nan 8.280 nan 0.000 0.476 678 T N -2.806 111.819 114.554 0.118 0.000 2.654 678 T HA 0.278 4.620 4.350 -0.014 0.000 0.289 678 T C 0.532 175.258 174.700 0.043 0.000 1.062 678 T CA -0.679 61.438 62.100 0.028 0.000 1.041 678 T CB 1.134 70.036 68.868 0.056 0.000 1.417 678 T HN 0.623 nan 8.240 nan 0.000 0.510 679 H N 0.710 119.874 119.070 0.156 0.000 2.428 679 H HA 0.002 4.550 4.556 -0.014 0.000 0.296 679 H C 2.385 177.824 175.328 0.185 0.000 1.062 679 H CA 1.863 58.034 56.048 0.205 0.000 1.350 679 H CB 0.173 30.035 29.762 0.168 0.000 1.403 679 H HN 0.678 nan 8.280 nan 0.000 0.533 680 Q N 0.717 120.649 119.800 0.220 0.000 2.311 680 Q HA -0.046 4.285 4.340 -0.014 0.000 0.203 680 Q C 2.111 178.222 176.000 0.186 0.000 0.954 680 Q CA 1.288 57.172 55.803 0.135 0.000 0.885 680 Q CB -0.287 28.511 28.738 0.100 0.000 0.963 680 Q HN 0.346 nan 8.270 nan 0.000 0.471 681 S N 0.946 116.758 115.700 0.186 0.000 2.406 681 S HA -0.126 4.336 4.470 -0.014 0.000 0.228 681 S C 1.168 175.962 174.600 0.324 0.000 1.020 681 S CA 1.152 59.464 58.200 0.186 0.000 0.965 681 S CB -0.098 63.136 63.200 0.058 0.000 0.798 681 S HN 0.184 nan 8.310 nan 0.000 0.488 682 D N 1.238 121.852 120.400 0.357 0.000 2.224 682 D HA 0.047 4.678 4.640 -0.014 0.000 0.205 682 D C 1.925 178.544 176.300 0.531 0.000 0.965 682 D CA 0.561 54.852 54.000 0.484 0.000 0.852 682 D CB -0.298 40.844 40.800 0.570 0.000 0.947 682 D HN 0.313 nan 8.370 nan 0.000 0.494 683 V N 0.523 120.586 119.914 0.248 0.000 2.427 683 V HA -0.183 3.929 4.120 -0.014 0.000 0.248 683 V C 2.068 178.332 176.094 0.285 0.000 1.051 683 V CA 1.122 63.390 62.300 -0.054 0.000 1.048 683 V CB -0.404 31.257 31.823 -0.271 0.000 0.666 683 V HN 0.435 nan 8.190 nan 0.000 0.456 684 W N 1.214 122.638 121.300 0.207 0.000 2.332 684 W HA -0.232 4.419 4.660 -0.014 0.000 0.321 684 W C 2.567 179.340 176.519 0.423 0.000 1.219 684 W CA 2.283 59.826 57.345 0.329 0.000 1.277 684 W CB -0.720 28.902 29.460 0.270 0.000 1.161 684 W HN 0.322 nan 8.180 nan 0.000 0.476 685 S N 0.776 116.925 115.700 0.748 0.000 2.402 685 S HA -0.262 4.200 4.470 -0.014 0.000 0.233 685 S C 1.513 176.449 174.600 0.559 0.000 1.030 685 S CA 1.713 60.316 58.200 0.671 0.000 1.003 685 S CB -1.017 62.527 63.200 0.573 0.000 0.813 685 S HN 0.349 nan 8.310 nan 0.000 0.477 686 F N 2.528 122.697 119.950 0.366 0.000 2.234 686 F HA 0.056 4.574 4.527 -0.015 0.000 0.299 686 F C 2.134 178.044 175.800 0.183 0.000 1.087 686 F CA 0.906 59.084 58.000 0.297 0.000 1.340 686 F CB -0.922 38.288 39.000 0.352 0.000 1.031 686 F HN 0.179 nan 8.300 nan 0.000 0.500 687 G N 0.075 108.886 108.800 0.017 0.000 2.434 687 G HA2 -0.209 3.743 3.960 -0.014 0.000 0.214 687 G HA3 -0.209 3.743 3.960 -0.014 0.000 0.214 687 G C 1.736 176.681 174.900 0.075 0.000 1.202 687 G CA 1.137 46.034 45.100 -0.339 0.000 0.788 687 G HN 0.279 nan 8.290 nan 0.000 0.539 688 V N 0.882 121.083 119.914 0.479 0.000 2.568 688 V HA -0.140 3.972 4.120 -0.014 0.000 0.253 688 V C 2.668 178.980 176.094 0.362 0.000 1.072 688 V CA 1.627 64.168 62.300 0.401 0.000 1.084 688 V CB -0.350 31.551 31.823 0.130 0.000 0.676 688 V HN 0.371 nan 8.190 nan 0.000 0.469 689 L N -1.077 120.318 121.223 0.287 0.000 2.179 689 L HA -0.044 4.288 4.340 -0.014 0.000 0.208 689 L C 2.215 179.098 176.870 0.023 0.000 1.096 689 L CA 1.256 56.226 54.840 0.218 0.000 0.779 689 L CB -0.062 42.091 42.059 0.156 0.000 0.922 689 L HN 0.219 nan 8.230 nan 0.000 0.443 690 L N -1.644 119.491 121.223 -0.146 0.000 2.083 690 L HA -0.241 4.091 4.340 -0.014 0.000 0.209 690 L C 2.274 179.203 176.870 0.098 0.000 1.083 690 L CA 1.563 56.306 54.840 -0.161 0.000 0.752 690 L CB -0.616 41.336 42.059 -0.178 0.000 0.899 690 L HN 0.474 nan 8.230 nan 0.000 0.433 691 W N 1.379 122.723 121.300 0.073 0.000 2.355 691 W HA -0.215 4.437 4.660 -0.014 0.000 0.309 691 W C 2.433 179.001 176.519 0.080 0.000 1.206 691 W CA 1.711 59.152 57.345 0.160 0.000 1.284 691 W CB 0.006 29.579 29.460 0.188 0.000 1.145 691 W HN 0.089 nan 8.180 nan 0.000 0.502 692 E N -0.136 120.280 120.200 0.359 0.000 2.204 692 E HA -0.239 4.103 4.350 -0.014 0.000 0.195 692 E C 2.079 178.654 176.600 -0.043 0.000 0.990 692 E CA 1.546 58.073 56.400 0.212 0.000 0.821 692 E CB -0.371 29.522 29.700 0.322 0.000 0.750 692 E HN 0.403 nan 8.360 nan 0.000 0.477 693 I N 0.028 120.489 120.570 -0.183 0.000 2.193 693 I HA -0.202 3.959 4.170 -0.014 0.000 0.240 693 I C 0.949 176.773 176.117 -0.488 0.000 1.084 693 I CA 0.879 61.924 61.300 -0.425 0.000 1.365 693 I CB -0.027 37.497 38.000 -0.793 0.000 1.064 693 I HN 0.022 nan 8.210 nan 0.000 0.410 694 F N 0.938 120.811 119.950 -0.127 0.000 2.843 694 F HA 0.098 4.617 4.527 -0.013 0.000 0.290 694 F C 1.231 176.845 175.800 -0.310 0.000 1.221 694 F CA 0.121 58.015 58.000 -0.176 0.000 1.413 694 F CB -0.757 38.156 39.000 -0.145 0.000 1.019 694 F HN 0.067 nan 8.300 nan 0.000 0.512 695 T N -4.509 109.907 114.554 -0.230 0.000 3.502 695 T HA 0.172 4.514 4.350 -0.014 0.000 0.310 695 T C 0.427 175.016 174.700 -0.184 0.000 0.902 695 T CA -0.213 61.687 62.100 -0.334 0.000 0.964 695 T CB -0.886 67.536 68.868 -0.743 0.000 1.200 695 T HN 0.118 nan 8.240 nan 0.000 0.599 696 L N 1.370 122.517 121.223 -0.127 0.000 3.833 696 L HA -0.202 4.129 4.340 -0.014 0.000 0.447 696 L C 1.315 178.162 176.870 -0.039 0.000 1.213 696 L CA 0.918 55.712 54.840 -0.077 0.000 0.801 696 L CB -2.080 39.939 42.059 -0.066 0.000 1.676 696 L HN 0.915 nan 8.230 nan 0.000 0.883 697 G N -1.733 107.059 108.800 -0.014 0.000 2.154 697 G HA2 -0.083 3.869 3.960 -0.014 0.000 0.186 697 G HA3 -0.083 3.869 3.960 -0.014 0.000 0.186 697 G C 0.520 175.478 174.900 0.096 0.000 1.000 697 G CA -0.133 45.002 45.100 0.058 0.000 0.664 697 G HN 1.006 nan 8.290 nan 0.000 0.513 698 G N 0.009 108.833 108.800 0.039 0.000 2.614 698 G HA2 0.464 4.416 3.960 -0.014 0.000 0.239 698 G HA3 0.464 4.416 3.960 -0.014 0.000 0.239 698 G C 0.261 175.412 174.900 0.419 0.000 1.240 698 G CA 0.764 45.932 45.100 0.113 0.000 0.842 698 G HN 0.844 nan 8.290 nan 0.000 0.584 699 S N 2.749 118.714 115.700 0.441 0.000 2.429 699 S HA 0.438 4.900 4.470 -0.014 0.000 0.302 699 S C -2.058 172.633 174.600 0.152 0.000 1.115 699 S CA -0.846 57.553 58.200 0.331 0.000 1.095 699 S CB 1.854 65.178 63.200 0.207 0.000 0.987 699 S HN 0.582 nan 8.310 nan 0.000 0.474 700 P HA -0.038 nan 4.420 nan 0.000 0.264 700 P C -0.879 176.045 177.300 -0.627 0.000 1.183 700 P CA 0.276 62.765 63.100 -1.017 0.000 0.763 700 P CB -0.145 30.942 31.700 -1.022 0.000 0.807 701 Y N 0.093 119.964 120.300 -0.715 0.000 3.057 701 Y HA -0.154 4.388 4.550 -0.014 0.000 0.192 701 Y C -1.437 174.337 175.900 -0.210 0.000 1.448 701 Y CA -0.170 57.690 58.100 -0.400 0.000 1.065 701 Y CB -2.688 35.560 38.460 -0.354 0.000 1.369 701 Y HN 0.434 nan 8.280 nan 0.000 0.460 702 P HA 0.219 nan 4.420 nan 0.000 0.266 702 P C 1.229 178.554 177.300 0.041 0.000 1.215 702 P CA 1.720 64.848 63.100 0.048 0.000 0.763 702 P CB 1.388 33.166 31.700 0.130 0.000 0.806 703 G N 2.579 111.402 108.800 0.038 0.000 2.336 703 G HA2 -0.253 3.698 3.960 -0.014 0.000 0.233 703 G HA3 -0.253 3.698 3.960 -0.014 0.000 0.233 703 G C 0.040 174.948 174.900 0.014 0.000 1.053 703 G CA 0.032 45.148 45.100 0.026 0.000 0.625 703 G HN 0.537 nan 8.290 nan 0.000 0.511 704 V N 3.845 123.767 119.914 0.014 0.000 2.450 704 V HA 0.352 4.463 4.120 -0.014 0.000 0.281 704 V C -1.125 174.954 176.094 -0.024 0.000 1.019 704 V CA -0.672 61.624 62.300 -0.007 0.000 1.062 704 V CB 0.656 32.478 31.823 -0.002 0.000 0.979 704 V HN 0.267 nan 8.190 nan 0.000 0.477 705 P HA 0.077 nan 4.420 nan 0.000 0.267 705 P C 1.116 178.385 177.300 -0.051 0.000 1.200 705 P CA -0.121 62.964 63.100 -0.026 0.000 0.772 705 P CB 0.682 32.371 31.700 -0.019 0.000 0.855 706 V N 2.281 122.170 119.914 -0.042 0.000 2.287 706 V HA -0.289 3.823 4.120 -0.014 0.000 0.248 706 V C 1.915 177.972 176.094 -0.062 0.000 1.053 706 V CA 2.091 64.355 62.300 -0.060 0.000 1.027 706 V CB -1.184 30.623 31.823 -0.027 0.000 0.646 706 V HN 0.579 nan 8.190 nan 0.000 0.447 707 E N 0.953 121.132 120.200 -0.034 0.000 2.085 707 E HA -0.174 4.168 4.350 -0.014 0.000 0.194 707 E C 2.329 178.912 176.600 -0.027 0.000 0.994 707 E CA 1.729 58.116 56.400 -0.022 0.000 0.801 707 E CB -0.618 29.076 29.700 -0.011 0.000 0.743 707 E HN 0.780 nan 8.360 nan 0.000 0.453 708 E N 0.869 121.046 120.200 -0.038 0.000 2.347 708 E HA 0.011 4.352 4.350 -0.014 0.000 0.196 708 E C 1.826 178.387 176.600 -0.065 0.000 1.008 708 E CA 0.878 57.254 56.400 -0.039 0.000 0.852 708 E CB -0.742 28.935 29.700 -0.038 0.000 0.783 708 E HN 0.194 nan 8.360 nan 0.000 0.505 709 L N 0.007 121.159 121.223 -0.118 0.000 2.201 709 L HA 0.085 4.416 4.340 -0.014 0.000 0.212 709 L C 2.594 179.373 176.870 -0.153 0.000 1.105 709 L CA 2.327 57.034 54.840 -0.221 0.000 0.775 709 L CB -1.028 40.817 42.059 -0.356 0.000 0.913 709 L HN 0.483 nan 8.230 nan 0.000 0.440 710 F N -0.223 119.697 119.950 -0.050 0.000 1.982 710 F HA -0.176 4.343 4.527 -0.014 0.000 0.296 710 F C 2.791 178.693 175.800 0.171 0.000 1.199 710 F CA 3.122 61.189 58.000 0.111 0.000 1.174 710 F CB -1.733 37.371 39.000 0.173 0.000 0.963 710 F HN 0.201 nan 8.300 nan 0.000 0.495 711 K N 0.461 120.913 120.400 0.086 0.000 2.160 711 K HA -0.056 4.256 4.320 -0.014 0.000 0.206 711 K C 2.282 178.924 176.600 0.069 0.000 1.047 711 K CA 1.650 57.965 56.287 0.048 0.000 0.930 711 K CB -1.526 30.982 32.500 0.012 0.000 0.720 711 K HN 0.832 nan 8.250 nan 0.000 0.450 712 L N -0.285 120.974 121.223 0.060 0.000 1.989 712 L HA -0.142 4.189 4.340 -0.014 0.000 0.211 712 L C 2.619 179.572 176.870 0.138 0.000 1.071 712 L CA 1.606 56.512 54.840 0.109 0.000 0.749 712 L CB -0.124 41.944 42.059 0.015 0.000 0.890 712 L HN 0.443 nan 8.230 nan 0.000 0.431 713 L N 0.224 121.482 121.223 0.059 0.000 2.056 713 L HA -0.225 4.106 4.340 -0.014 0.000 0.207 713 L C 3.210 180.131 176.870 0.084 0.000 1.078 713 L CA 1.695 56.574 54.840 0.065 0.000 0.749 713 L CB -0.958 41.090 42.059 -0.017 0.000 0.901 713 L HN 0.309 nan 8.230 nan 0.000 0.433 714 K N 0.437 120.906 120.400 0.116 0.000 2.160 714 K HA -0.218 4.093 4.320 -0.014 0.000 0.206 714 K C 1.702 178.299 176.600 -0.006 0.000 1.047 714 K CA 1.869 58.197 56.287 0.069 0.000 0.930 714 K CB -0.920 31.585 32.500 0.008 0.000 0.720 714 K HN 0.526 nan 8.250 nan 0.000 0.450 715 E N -1.280 118.906 120.200 -0.024 0.000 2.516 715 E HA 0.146 4.488 4.350 -0.014 0.000 0.199 715 E C 0.936 177.353 176.600 -0.305 0.000 1.069 715 E CA 0.206 56.527 56.400 -0.132 0.000 0.876 715 E CB -0.041 29.620 29.700 -0.065 0.000 0.843 715 E HN 0.709 nan 8.360 nan 0.000 0.530 716 G N 1.889 110.583 108.800 -0.176 0.000 2.132 716 G HA2 -0.215 3.737 3.960 -0.014 0.000 0.228 716 G HA3 -0.215 3.737 3.960 -0.014 0.000 0.228 716 G C -0.195 174.604 174.900 -0.168 0.000 1.000 716 G CA -0.279 44.733 45.100 -0.148 0.000 0.693 716 G HN 0.316 nan 8.290 nan 0.000 0.515 717 H N 0.619 119.721 119.070 0.054 0.000 2.580 717 H HA 0.554 5.102 4.556 -0.014 0.000 0.322 717 H C 0.711 176.071 175.328 0.053 0.000 1.082 717 H CA 0.014 56.092 56.048 0.050 0.000 1.383 717 H CB 0.899 30.681 29.762 0.034 0.000 1.450 717 H HN 0.219 nan 8.280 nan 0.000 0.505 718 R N 2.477 123.079 120.500 0.171 0.000 2.807 718 R HA 0.344 4.675 4.340 -0.014 0.000 0.276 718 R C 0.462 176.758 176.300 -0.007 0.000 0.979 718 R CA -1.020 55.096 56.100 0.027 0.000 0.928 718 R CB 2.025 32.373 30.300 0.079 0.000 1.191 718 R HN 0.588 nan 8.270 nan 0.000 0.471 719 M N 1.453 120.871 119.600 -0.304 0.000 2.247 719 M HA -0.024 4.447 4.480 -0.014 0.000 0.318 719 M C 0.090 176.487 176.300 0.162 0.000 1.054 719 M CA 0.961 56.094 55.300 -0.279 0.000 1.117 719 M CB 0.211 32.294 32.600 -0.862 0.000 1.515 719 M HN 0.245 nan 8.290 nan 0.000 0.442 720 D N 2.032 122.541 120.400 0.182 0.000 2.264 720 D HA 0.123 4.755 4.640 -0.014 0.000 0.249 720 D C -0.190 176.195 176.300 0.141 0.000 1.070 720 D CA -0.325 53.776 54.000 0.169 0.000 0.912 720 D CB 0.895 41.735 40.800 0.066 0.000 1.193 720 D HN 0.397 nan 8.370 nan 0.000 0.427 721 K N 2.698 122.826 120.400 -0.453 0.000 2.466 721 K HA 0.035 4.347 4.320 -0.014 0.000 0.278 721 K C -2.051 174.434 176.600 -0.192 0.000 1.048 721 K CA -0.863 55.040 56.287 -0.639 0.000 1.088 721 K CB 0.310 32.130 32.500 -1.134 0.000 0.884 721 K HN 0.211 nan 8.250 nan 0.000 0.478 722 P HA -0.035 nan 4.420 nan 0.000 0.274 722 P C -0.632 176.581 177.300 -0.145 0.000 1.246 722 P CA -0.450 62.553 63.100 -0.162 0.000 0.795 722 P CB 0.874 32.376 31.700 -0.331 0.000 1.006 723 S N 1.347 116.973 115.700 -0.124 0.000 2.546 723 S HA -0.042 4.419 4.470 -0.014 0.000 0.290 723 S C 0.886 175.429 174.600 -0.095 0.000 1.290 723 S CA 0.337 58.478 58.200 -0.098 0.000 1.069 723 S CB -1.337 61.816 63.200 -0.077 0.000 0.846 723 S HN 0.713 nan 8.310 nan 0.000 0.495 724 N N 2.508 121.151 118.700 -0.095 0.000 2.740 724 N HA -0.201 4.530 4.740 -0.014 0.000 0.248 724 N C -0.685 174.739 175.510 -0.143 0.000 1.062 724 N CA 0.961 53.954 53.050 -0.095 0.000 0.704 724 N CB -1.837 36.613 38.487 -0.062 0.000 0.968 724 N HN 0.602 nan 8.380 nan 0.000 0.547 725 C N 2.304 121.493 119.300 -0.184 0.000 2.206 725 C HA 0.598 5.050 4.460 -0.014 0.000 0.324 725 C C 1.162 176.008 174.990 -0.240 0.000 1.120 725 C CA 0.100 58.937 59.018 -0.302 0.000 1.546 725 C CB -1.592 26.000 27.740 -0.246 0.000 2.023 725 C HN 0.606 nan 8.230 nan 0.000 0.448 726 T N 3.091 117.498 114.554 -0.246 0.000 2.828 726 T HA -0.138 4.203 4.350 -0.014 0.000 0.282 726 T C 1.167 175.802 174.700 -0.107 0.000 1.031 726 T CA 0.875 62.881 62.100 -0.156 0.000 1.136 726 T CB 0.136 68.915 68.868 -0.148 0.000 1.057 726 T HN 0.832 nan 8.240 nan 0.000 0.499 727 N N 1.770 120.435 118.700 -0.058 0.000 2.091 727 N HA -0.191 4.540 4.740 -0.014 0.000 0.193 727 N C 1.811 177.326 175.510 0.008 0.000 1.021 727 N CA 2.064 55.112 53.050 -0.003 0.000 0.862 727 N CB -0.267 38.218 38.487 -0.003 0.000 1.018 727 N HN 0.929 nan 8.380 nan 0.000 0.429 728 E N 0.070 120.252 120.200 -0.030 0.000 2.038 728 E HA -0.205 4.136 4.350 -0.014 0.000 0.195 728 E C 1.908 178.476 176.600 -0.052 0.000 1.000 728 E CA 1.177 57.556 56.400 -0.035 0.000 0.803 728 E CB -0.184 29.492 29.700 -0.040 0.000 0.750 728 E HN 0.373 nan 8.360 nan 0.000 0.448 729 L N -0.148 121.018 121.223 -0.095 0.000 2.012 729 L HA -0.206 4.126 4.340 -0.014 0.000 0.210 729 L C 2.631 179.445 176.870 -0.092 0.000 1.073 729 L CA 1.459 56.220 54.840 -0.131 0.000 0.748 729 L CB -0.640 41.212 42.059 -0.346 0.000 0.891 729 L HN 0.306 nan 8.230 nan 0.000 0.431 730 Y N -0.017 120.180 120.300 -0.171 0.000 2.315 730 Y HA -0.271 4.270 4.550 -0.014 0.000 0.288 730 Y C 2.571 178.394 175.900 -0.128 0.000 1.154 730 Y CA 1.271 59.296 58.100 -0.124 0.000 1.229 730 Y CB -0.022 38.397 38.460 -0.068 0.000 0.980 730 Y HN 0.090 nan 8.280 nan 0.000 0.540 731 M N -0.654 118.864 119.600 -0.136 0.000 2.086 731 M HA -0.265 4.207 4.480 -0.014 0.000 0.261 731 M C 2.406 178.555 176.300 -0.252 0.000 1.067 731 M CA 1.843 57.036 55.300 -0.179 0.000 1.116 731 M CB -1.236 31.321 32.600 -0.071 0.000 1.348 731 M HN 0.501 nan 8.290 nan 0.000 0.407 732 M N 0.836 120.316 119.600 -0.201 0.000 2.082 732 M HA -0.290 4.181 4.480 -0.014 0.000 0.258 732 M C 2.222 178.293 176.300 -0.382 0.000 1.071 732 M CA 2.140 57.323 55.300 -0.195 0.000 1.103 732 M CB -0.300 32.244 32.600 -0.094 0.000 1.307 732 M HN 0.340 nan 8.290 nan 0.000 0.409 733 M N -1.246 118.015 119.600 -0.565 0.000 2.358 733 M HA -0.116 4.356 4.480 -0.014 0.000 0.264 733 M C 1.505 176.917 176.300 -1.479 0.000 1.064 733 M CA 1.286 55.919 55.300 -1.112 0.000 1.093 733 M CB -0.675 31.209 32.600 -1.193 0.000 1.401 733 M HN 0.168 nan 8.290 nan 0.000 0.440 734 R N 1.353 121.317 120.500 -0.893 0.000 2.119 734 R HA 0.024 4.355 4.340 -0.014 0.000 0.222 734 R C 1.545 177.662 176.300 -0.305 0.000 1.088 734 R CA 1.077 56.854 56.100 -0.538 0.000 0.984 734 R CB -0.706 29.328 30.300 -0.443 0.000 0.884 734 R HN 0.546 nan 8.270 nan 0.000 0.447 735 D N 0.049 120.278 120.400 -0.285 0.000 2.123 735 D HA -0.102 4.529 4.640 -0.014 0.000 0.200 735 D C 1.791 178.028 176.300 -0.106 0.000 0.976 735 D CA 0.950 54.889 54.000 -0.102 0.000 0.831 735 D CB -0.141 40.604 40.800 -0.092 0.000 0.974 735 D HN 0.133 nan 8.370 nan 0.000 0.469 736 C N 0.478 119.592 119.300 -0.309 0.000 2.419 736 C HA -0.115 4.336 4.460 -0.014 0.000 0.283 736 C C 1.734 176.594 174.990 -0.218 0.000 1.373 736 C CA -0.077 58.776 59.018 -0.275 0.000 1.781 736 C CB -1.058 26.429 27.740 -0.422 0.000 1.886 736 C HN 0.449 nan 8.230 nan 0.000 0.520 737 W N -0.202 120.875 121.300 -0.373 0.000 3.223 737 W HA 0.299 4.950 4.660 -0.014 0.000 0.389 737 W C 0.873 177.371 176.519 -0.035 0.000 1.118 737 W CA -0.997 55.894 57.345 -0.757 0.000 1.902 737 W CB -1.649 27.204 29.460 -1.012 0.000 1.094 737 W HN 0.482 nan 8.180 nan 0.000 0.666 738 H N 0.375 119.565 119.070 0.200 0.000 3.064 738 H HA 0.182 4.730 4.556 -0.014 0.000 0.329 738 H C 1.580 177.107 175.328 0.331 0.000 1.020 738 H CA 0.998 57.171 56.048 0.208 0.000 1.402 738 H CB 1.390 31.220 29.762 0.114 0.000 1.379 738 H HN 0.070 nan 8.280 nan 0.000 0.594 739 A N 4.438 127.384 122.820 0.210 0.000 1.877 739 A HA -0.076 4.236 4.320 -0.014 0.000 0.216 739 A C 0.769 178.535 177.584 0.302 0.000 1.186 739 A CA 1.246 53.432 52.037 0.249 0.000 0.620 739 A CB -0.250 18.810 19.000 0.099 0.000 0.822 739 A HN 0.442 nan 8.150 nan 0.000 0.443 740 V N 2.472 122.666 119.914 0.467 0.000 2.387 740 V HA 0.086 4.198 4.120 -0.014 0.000 0.260 740 V C -1.085 175.126 176.094 0.195 0.000 1.054 740 V CA -0.744 61.717 62.300 0.269 0.000 0.967 740 V CB 0.788 32.733 31.823 0.203 0.000 1.036 740 V HN 0.391 nan 8.190 nan 0.000 0.481 741 P HA -0.188 nan 4.420 nan 0.000 0.215 741 P C 1.745 179.074 177.300 0.048 0.000 1.157 741 P CA 1.905 65.075 63.100 0.116 0.000 0.874 741 P CB 0.095 31.847 31.700 0.087 0.000 0.790 742 S N -0.811 114.903 115.700 0.022 0.000 2.465 742 S HA -0.174 4.288 4.470 -0.014 0.000 0.241 742 S C 1.878 176.437 174.600 -0.067 0.000 1.000 742 S CA 0.940 59.134 58.200 -0.009 0.000 0.964 742 S CB -0.932 62.267 63.200 -0.003 0.000 0.763 742 S HN 0.143 nan 8.310 nan 0.000 0.512 743 Q N 0.820 120.532 119.800 -0.146 0.000 2.376 743 Q HA 0.249 4.581 4.340 -0.014 0.000 0.206 743 Q C 0.709 176.530 176.000 -0.299 0.000 0.921 743 Q CA 0.274 55.879 55.803 -0.330 0.000 0.911 743 Q CB -0.108 28.172 28.738 -0.764 0.000 1.032 743 Q HN 0.654 nan 8.270 nan 0.000 0.510 744 R N 2.004 122.418 120.500 -0.144 0.000 2.861 744 R HA 0.092 4.424 4.340 -0.014 0.000 0.268 744 R C -1.966 174.288 176.300 -0.077 0.000 1.027 744 R CA -0.867 55.205 56.100 -0.046 0.000 1.163 744 R CB -0.610 29.724 30.300 0.057 0.000 1.060 744 R HN 0.059 nan 8.270 nan 0.000 0.483 745 P HA 0.047 nan 4.420 nan 0.000 0.276 745 P C -0.657 176.555 177.300 -0.146 0.000 1.261 745 P CA -0.371 62.672 63.100 -0.095 0.000 0.800 745 P CB 0.885 32.536 31.700 -0.081 0.000 1.066 746 T N -2.859 111.618 114.554 -0.127 0.000 2.943 746 T HA 0.340 4.682 4.350 -0.014 0.000 0.284 746 T C 0.988 175.590 174.700 -0.164 0.000 1.015 746 T CA -0.472 61.536 62.100 -0.153 0.000 1.042 746 T CB 0.197 69.030 68.868 -0.059 0.000 1.055 746 T HN 0.077 nan 8.240 nan 0.000 0.500 747 F N 0.540 120.437 119.950 -0.089 0.000 2.307 747 F HA 0.065 4.584 4.527 -0.013 0.000 0.301 747 F C 2.454 178.182 175.800 -0.120 0.000 1.076 747 F CA 1.106 59.010 58.000 -0.160 0.000 1.383 747 F CB -0.404 38.483 39.000 -0.188 0.000 1.055 747 F HN 0.654 nan 8.300 nan 0.000 0.526 748 K N 0.236 120.685 120.400 0.082 0.000 2.062 748 K HA -0.169 4.142 4.320 -0.014 0.000 0.205 748 K C 1.965 178.590 176.600 0.041 0.000 1.051 748 K CA 1.283 57.599 56.287 0.048 0.000 0.941 748 K CB -0.030 32.485 32.500 0.025 0.000 0.719 748 K HN 0.298 nan 8.250 nan 0.000 0.440 749 Q N 0.657 120.468 119.800 0.017 0.000 2.016 749 Q HA -0.128 4.203 4.340 -0.014 0.000 0.200 749 Q C 2.266 178.289 176.000 0.038 0.000 0.978 749 Q CA 1.532 57.345 55.803 0.017 0.000 0.833 749 Q CB -0.230 28.502 28.738 -0.009 0.000 0.895 749 Q HN 0.254 nan 8.270 nan 0.000 0.427 750 L N 0.367 121.603 121.223 0.021 0.000 2.051 750 L HA -0.254 4.078 4.340 -0.014 0.000 0.214 750 L C 2.394 179.340 176.870 0.127 0.000 1.076 750 L CA 0.946 55.824 54.840 0.062 0.000 0.758 750 L CB -0.646 41.405 42.059 -0.012 0.000 0.890 750 L HN 0.126 nan 8.230 nan 0.000 0.433 751 V N -0.488 119.493 119.914 0.111 0.000 2.358 751 V HA -0.264 3.847 4.120 -0.014 0.000 0.246 751 V C 2.379 178.621 176.094 0.247 0.000 1.047 751 V CA 1.774 64.183 62.300 0.180 0.000 1.035 751 V CB -0.369 31.510 31.823 0.094 0.000 0.658 751 V HN 0.434 nan 8.190 nan 0.000 0.452 752 E N -0.095 120.192 120.200 0.146 0.000 2.031 752 E HA -0.224 4.118 4.350 -0.014 0.000 0.193 752 E C 2.050 178.705 176.600 0.091 0.000 0.994 752 E CA 1.593 58.059 56.400 0.111 0.000 0.800 752 E CB -0.162 29.578 29.700 0.068 0.000 0.752 752 E HN 0.604 nan 8.360 nan 0.000 0.447 753 D N 0.648 121.098 120.400 0.084 0.000 2.092 753 D HA -0.177 4.454 4.640 -0.014 0.000 0.193 753 D C 2.166 178.513 176.300 0.079 0.000 0.994 753 D CA 0.953 54.992 54.000 0.066 0.000 0.828 753 D CB -0.332 40.504 40.800 0.060 0.000 0.963 753 D HN 0.169 nan 8.370 nan 0.000 0.450 754 L N 0.816 122.129 121.223 0.150 0.000 2.079 754 L HA -0.210 4.122 4.340 -0.014 0.000 0.210 754 L C 2.287 179.160 176.870 0.006 0.000 1.081 754 L CA 1.071 56.015 54.840 0.174 0.000 0.752 754 L CB -0.410 41.872 42.059 0.371 0.000 0.896 754 L HN -0.016 nan 8.230 nan 0.000 0.433 755 D N 0.327 120.699 120.400 -0.046 0.000 2.104 755 D HA -0.238 4.394 4.640 -0.014 0.000 0.194 755 D C 2.270 178.446 176.300 -0.208 0.000 0.994 755 D CA 1.380 55.159 54.000 -0.369 0.000 0.830 755 D CB 0.014 40.734 40.800 -0.133 0.000 0.959 755 D HN 0.118 nan 8.370 nan 0.000 0.452 756 R N 0.050 120.503 120.500 -0.078 0.000 2.073 756 R HA -0.103 4.229 4.340 -0.014 0.000 0.234 756 R C 2.642 178.912 176.300 -0.050 0.000 1.134 756 R CA 1.285 57.354 56.100 -0.051 0.000 0.952 756 R CB -0.391 29.899 30.300 -0.017 0.000 0.850 756 R HN 0.246 nan 8.270 nan 0.000 0.433 757 I N 0.465 121.016 120.570 -0.031 0.000 2.099 757 I HA -0.312 3.849 4.170 -0.014 0.000 0.239 757 I C 2.386 178.486 176.117 -0.029 0.000 1.066 757 I CA 1.461 62.750 61.300 -0.017 0.000 1.324 757 I CB -0.401 37.607 38.000 0.014 0.000 1.037 757 I HN 0.072 nan 8.210 nan 0.000 0.401 758 V N 1.274 121.157 119.914 -0.053 0.000 2.252 758 V HA -0.378 3.733 4.120 -0.014 0.000 0.249 758 V C 2.800 178.856 176.094 -0.064 0.000 1.056 758 V CA 2.101 64.367 62.300 -0.057 0.000 1.022 758 V CB -1.312 30.434 31.823 -0.128 0.000 0.641 758 V HN 0.568 nan 8.190 nan 0.000 0.445 759 A N 0.775 123.537 122.820 -0.097 0.000 1.969 759 A HA -0.201 4.111 4.320 -0.014 0.000 0.223 759 A C 1.417 178.977 177.584 -0.039 0.000 1.218 759 A CA 2.590 54.584 52.037 -0.071 0.000 0.667 759 A CB -0.714 18.244 19.000 -0.070 0.000 0.826 759 A HN 0.770 nan 8.150 nan 0.000 0.472 760 L N -3.381 117.823 121.223 -0.032 0.000 2.732 760 L HA 0.554 4.885 4.340 -0.014 0.000 0.246 760 L C 0.283 177.144 176.870 -0.014 0.000 1.407 760 L CA 0.017 54.845 54.840 -0.020 0.000 0.861 760 L CB -0.225 41.822 42.059 -0.019 0.000 1.161 760 L HN -0.008 nan 8.230 nan 0.000 0.510 761 T N -2.053 112.496 114.554 -0.008 0.000 3.555 761 T HA 0.483 4.825 4.350 -0.014 0.000 0.201 761 T C 0.562 175.264 174.700 0.002 0.000 0.850 761 T CA 0.611 62.711 62.100 0.000 0.000 1.646 761 T CB 0.339 69.217 68.868 0.017 0.000 1.774 761 T HN 0.452 nan 8.240 nan 0.000 0.447 762 S N 0.384 116.090 115.700 0.010 0.000 3.341 762 S HA 0.335 4.796 4.470 -0.014 0.000 0.326 762 S C -1.288 173.319 174.600 0.011 0.000 1.178 762 S CA -0.915 57.290 58.200 0.009 0.000 1.002 762 S CB 0.207 63.414 63.200 0.010 0.000 1.385 762 S HN 0.678 nan 8.310 nan 0.000 0.710 763 N N 1.681 120.387 118.700 0.011 0.000 2.283 763 N HA 0.004 4.736 4.740 -0.014 0.000 0.236 763 N C -0.284 175.236 175.510 0.017 0.000 1.252 763 N CA 0.159 53.215 53.050 0.011 0.000 0.856 763 N CB 0.074 38.566 38.487 0.009 0.000 1.099 763 N HN 0.512 nan 8.380 nan 0.000 0.444 764 Q N -0.287 119.523 119.800 0.015 0.000 2.199 764 Q HA 0.259 4.590 4.340 -0.014 0.000 0.205 764 Q C -0.291 175.722 176.000 0.022 0.000 1.001 764 Q CA -0.526 55.289 55.803 0.020 0.000 1.019 764 Q CB 0.800 29.548 28.738 0.016 0.000 1.132 764 Q HN 0.695 nan 8.270 nan 0.000 0.530 765 E N 0.000 120.216 120.200 0.027 0.000 2.725 765 E HA 0.000 4.342 4.350 -0.014 0.000 0.291 765 E CA 0.000 56.418 56.400 0.030 0.000 0.976 765 E CB 0.000 29.724 29.700 0.040 0.000 0.812 765 E HN 0.000 nan 8.360 nan 0.000 0.440