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 3k23_1_B DATA FIRST_RESID 527 DATA SEQUENCE QLTPTLVSLL EVIEPEVLYA GYDSSVPDST WRIMTTLNML GGRQVIAAVK DATA SEQUENCE WAKAIPGFRN LHLDDQMTLL QYSWMYLMAF ALGWRSYRQS SANLLCFAPD DATA SEQUENCE LIINEQRMTL PGMYDQCKHM LYVSSELHRL QVSYEEYLCM KTLLLLSSVP DATA SEQUENCE KDGLKSQELF DEIRMTYIKE LGKAIVKREX XXSQNWQRFY QLTKLLDSMH DATA SEQUENCE EVVENLLNYC FQTFLDKTMS IEFPEMLAEI ITNQIPKYSN GNIKKLLFHQ 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 527 Q HA 0.000 nan 4.340 nan 0.000 0.214 527 Q C 0.000 176.008 176.000 0.014 0.000 1.003 527 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 527 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 528 L N 2.243 123.474 121.223 0.013 0.000 1.955 528 L HA 0.124 4.461 4.340 -0.004 0.000 0.213 528 L C 1.196 178.070 176.870 0.008 0.000 1.072 528 L CA 2.230 57.076 54.840 0.010 0.000 0.755 528 L CB 0.043 42.108 42.059 0.010 0.000 0.888 528 L HN 0.752 nan 8.230 nan 0.000 0.432 529 T N -3.200 111.359 114.554 0.007 0.000 3.172 529 T HA 0.450 4.798 4.350 -0.004 0.000 0.320 529 T C -2.783 171.920 174.700 0.005 0.000 1.085 529 T CA -1.601 60.502 62.100 0.004 0.000 1.052 529 T CB 1.605 70.473 68.868 0.000 0.000 1.107 529 T HN -0.148 nan 8.240 nan 0.000 0.458 530 P HA 0.283 nan 4.420 nan 0.000 0.271 530 P C 0.133 177.434 177.300 0.002 0.000 1.226 530 P CA -0.002 63.103 63.100 0.009 0.000 0.765 530 P CB 0.489 32.196 31.700 0.011 0.000 0.835 531 T N 0.078 114.633 114.554 0.003 0.000 2.943 531 T HA 0.220 4.568 4.350 -0.004 0.000 0.284 531 T C 1.294 175.992 174.700 -0.005 0.000 1.015 531 T CA -0.884 61.212 62.100 -0.007 0.000 1.042 531 T CB 0.992 69.855 68.868 -0.007 0.000 1.055 531 T HN 0.031 nan 8.240 nan 0.000 0.500 532 L N 2.087 123.297 121.223 -0.022 0.000 2.030 532 L HA -0.144 4.193 4.340 -0.004 0.000 0.222 532 L C 2.745 179.638 176.870 0.039 0.000 1.082 532 L CA 1.911 56.747 54.840 -0.007 0.000 0.785 532 L CB -0.842 41.166 42.059 -0.086 0.000 0.895 532 L HN 0.748 nan 8.230 nan 0.000 0.439 533 V N -1.248 118.679 119.914 0.022 0.000 2.667 533 V HA -0.193 3.924 4.120 -0.004 0.000 0.252 533 V C 2.526 178.626 176.094 0.010 0.000 1.065 533 V CA 1.806 64.117 62.300 0.019 0.000 1.083 533 V CB -0.210 31.611 31.823 -0.003 0.000 0.692 533 V HN 0.797 nan 8.190 nan 0.000 0.468 534 S N -0.343 115.368 115.700 0.018 0.000 2.406 534 S HA -0.146 4.322 4.470 -0.004 0.000 0.228 534 S C 2.004 176.625 174.600 0.036 0.000 1.020 534 S CA 1.577 59.794 58.200 0.028 0.000 0.965 534 S CB -0.548 62.668 63.200 0.028 0.000 0.798 534 S HN 0.638 nan 8.310 nan 0.000 0.488 535 L N 1.143 122.386 121.223 0.033 0.000 1.994 535 L HA -0.026 4.311 4.340 -0.004 0.000 0.208 535 L C 2.516 179.415 176.870 0.047 0.000 1.071 535 L CA 1.540 56.402 54.840 0.037 0.000 0.745 535 L CB -0.493 41.584 42.059 0.030 0.000 0.892 535 L HN 0.329 nan 8.230 nan 0.000 0.431 536 L N -0.017 121.234 121.223 0.045 0.000 1.997 536 L HA -0.338 4.000 4.340 -0.004 0.000 0.216 536 L C 2.627 179.532 176.870 0.057 0.000 1.074 536 L CA 2.147 57.021 54.840 0.057 0.000 0.763 536 L CB -0.815 41.263 42.059 0.031 0.000 0.890 536 L HN 0.479 nan 8.230 nan 0.000 0.434 537 E N 0.052 120.266 120.200 0.022 0.000 2.130 537 E HA -0.234 4.114 4.350 -0.004 0.000 0.196 537 E C 2.058 178.734 176.600 0.127 0.000 0.998 537 E CA 1.986 58.419 56.400 0.053 0.000 0.806 537 E CB 0.053 29.804 29.700 0.085 0.000 0.738 537 E HN 0.480 nan 8.360 nan 0.000 0.459 538 V N -0.274 119.701 119.914 0.102 0.000 2.788 538 V HA -0.037 4.081 4.120 -0.004 0.000 0.251 538 V C 2.113 178.277 176.094 0.116 0.000 1.068 538 V CA 1.199 63.561 62.300 0.103 0.000 1.090 538 V CB -0.604 31.265 31.823 0.077 0.000 0.710 538 V HN 0.456 nan 8.190 nan 0.000 0.467 539 I N -0.593 120.056 120.570 0.132 0.000 3.684 539 I HA 0.338 4.505 4.170 -0.004 0.000 0.304 539 I C 0.903 177.177 176.117 0.263 0.000 1.278 539 I CA -0.021 61.383 61.300 0.173 0.000 1.272 539 I CB -0.329 37.755 38.000 0.140 0.000 1.029 539 I HN 0.284 nan 8.210 nan 0.000 0.458 540 E N 3.541 123.868 120.200 0.211 0.000 2.366 540 E HA 0.229 4.577 4.350 -0.004 0.000 0.266 540 E C -2.063 174.613 176.600 0.126 0.000 1.015 540 E CA -1.727 54.770 56.400 0.162 0.000 0.906 540 E CB 0.246 30.048 29.700 0.170 0.000 0.979 540 E HN 0.240 nan 8.360 nan 0.000 0.443 541 P HA 0.060 nan 4.420 nan 0.000 0.267 541 P C -0.564 176.778 177.300 0.070 0.000 1.201 541 P CA 0.463 63.604 63.100 0.068 0.000 0.775 541 P CB 0.367 32.077 31.700 0.018 0.000 0.854 542 E N 1.133 121.378 120.200 0.074 0.000 2.391 542 E HA 0.317 4.665 4.350 -0.004 0.000 0.255 542 E C -0.150 176.487 176.600 0.061 0.000 1.187 542 E CA -0.601 55.843 56.400 0.073 0.000 0.941 542 E CB 0.306 30.054 29.700 0.080 0.000 1.010 542 E HN 0.476 nan 8.360 nan 0.000 0.458 543 V N 1.585 121.532 119.914 0.055 0.000 2.461 543 V HA 0.568 4.686 4.120 -0.004 0.000 0.275 543 V C -0.053 176.071 176.094 0.051 0.000 1.047 543 V CA -0.461 61.850 62.300 0.018 0.000 0.955 543 V CB -0.035 31.763 31.823 -0.041 0.000 0.988 543 V HN 0.660 nan 8.190 nan 0.000 0.471 544 L N 6.350 127.592 121.223 0.033 0.000 2.379 544 L HA 0.490 4.827 4.340 -0.004 0.000 0.269 544 L C -1.007 175.887 176.870 0.040 0.000 1.084 544 L CA -0.637 54.259 54.840 0.093 0.000 0.802 544 L CB 1.355 43.462 42.059 0.080 0.000 1.175 544 L HN 0.628 nan 8.230 nan 0.000 0.448 545 Y N 0.182 120.506 120.300 0.039 0.000 2.334 545 Y HA 0.277 4.825 4.550 -0.004 0.000 0.336 545 Y C 0.881 176.808 175.900 0.046 0.000 0.960 545 Y CA -0.484 57.641 58.100 0.042 0.000 1.164 545 Y CB 1.833 40.315 38.460 0.037 0.000 1.155 545 Y HN 0.672 nan 8.280 nan 0.000 0.478 546 A N 2.924 125.830 122.820 0.143 0.000 2.125 546 A HA 0.128 4.446 4.320 -0.004 0.000 0.219 546 A C 2.073 179.742 177.584 0.142 0.000 1.156 546 A CA 1.228 53.331 52.037 0.110 0.000 0.671 546 A CB -1.119 17.917 19.000 0.059 0.000 0.794 546 A HN 1.451 nan 8.150 nan 0.000 0.459 547 G N -2.477 106.436 108.800 0.187 0.000 2.168 547 G HA2 -0.349 3.609 3.960 -0.004 0.000 0.257 547 G HA3 -0.349 3.609 3.960 -0.004 0.000 0.257 547 G C 0.075 175.063 174.900 0.146 0.000 0.997 547 G CA 0.455 45.644 45.100 0.150 0.000 0.708 547 G HN 1.002 nan 8.290 nan 0.000 0.520 548 Y N 1.856 122.181 120.300 0.042 0.000 2.436 548 Y HA 0.436 4.985 4.550 -0.001 0.000 0.336 548 Y C 0.538 176.459 175.900 0.035 0.000 1.049 548 Y CA -0.520 57.593 58.100 0.022 0.000 1.294 548 Y CB 0.743 39.202 38.460 -0.003 0.000 1.179 548 Y HN 0.229 nan 8.280 nan 0.000 0.520 549 D N 3.552 123.776 120.400 -0.293 0.000 2.308 549 D HA 0.053 4.691 4.640 -0.004 0.000 0.251 549 D C -0.307 175.784 176.300 -0.349 0.000 1.127 549 D CA 0.002 53.876 54.000 -0.210 0.000 0.876 549 D CB 1.411 42.111 40.800 -0.167 0.000 1.176 549 D HN 0.651 nan 8.370 nan 0.000 0.446 550 S N 1.635 117.310 115.700 -0.041 0.000 2.568 550 S HA -0.022 4.446 4.470 -0.004 0.000 0.232 550 S C 1.634 176.253 174.600 0.032 0.000 0.975 550 S CA -0.116 58.131 58.200 0.079 0.000 0.949 550 S CB 0.150 63.482 63.200 0.219 0.000 0.829 550 S HN 0.583 nan 8.310 nan 0.000 0.479 551 S N 1.334 117.023 115.700 -0.018 0.000 2.425 551 S HA 0.062 4.529 4.470 -0.004 0.000 0.225 551 S C 0.990 175.584 174.600 -0.010 0.000 1.024 551 S CA 0.178 58.374 58.200 -0.006 0.000 0.951 551 S CB -0.720 62.473 63.200 -0.013 0.000 0.796 551 S HN 0.387 nan 8.310 nan 0.000 0.498 552 V N -0.607 119.288 119.914 -0.032 0.000 3.295 552 V HA 0.598 4.715 4.120 -0.004 0.000 0.308 552 V C -2.802 173.296 176.094 0.005 0.000 1.068 552 V CA -2.635 59.653 62.300 -0.020 0.000 1.062 552 V CB -0.614 31.187 31.823 -0.037 0.000 1.162 552 V HN 0.053 nan 8.190 nan 0.000 0.456 553 P HA 0.277 nan 4.420 nan 0.000 0.271 553 P C -0.715 176.630 177.300 0.075 0.000 1.216 553 P CA -0.089 63.038 63.100 0.044 0.000 0.776 553 P CB 0.224 31.945 31.700 0.035 0.000 0.881 554 D N 0.200 120.670 120.400 0.117 0.000 2.372 554 D HA 0.315 4.953 4.640 -0.004 0.000 0.243 554 D C 0.307 176.700 176.300 0.155 0.000 1.297 554 D CA 0.396 54.510 54.000 0.190 0.000 0.958 554 D CB 0.226 41.136 40.800 0.184 0.000 1.114 554 D HN 0.358 nan 8.370 nan 0.000 0.496 555 S N -1.948 113.864 115.700 0.186 0.000 2.556 555 S HA 0.175 4.642 4.470 -0.004 0.000 0.280 555 S C 0.528 175.234 174.600 0.176 0.000 1.141 555 S CA -0.628 57.677 58.200 0.175 0.000 0.883 555 S CB 1.113 64.439 63.200 0.210 0.000 1.103 555 S HN 0.215 nan 8.310 nan 0.000 0.453 556 T N 2.670 117.317 114.554 0.154 0.000 2.759 556 T HA -0.073 4.275 4.350 -0.004 0.000 0.269 556 T C 1.254 176.041 174.700 0.145 0.000 1.042 556 T CA 2.073 64.249 62.100 0.127 0.000 1.140 556 T CB -0.468 68.477 68.868 0.127 0.000 0.864 556 T HN 0.726 nan 8.240 nan 0.000 0.455 557 W N 1.974 123.297 121.300 0.038 0.000 2.353 557 W HA -0.099 4.559 4.660 -0.003 0.000 0.319 557 W C 2.648 179.187 176.519 0.033 0.000 1.207 557 W CA 1.252 58.614 57.345 0.028 0.000 1.291 557 W CB -0.305 29.170 29.460 0.024 0.000 1.159 557 W HN 0.013 nan 8.180 nan 0.000 0.478 558 R N 0.096 120.819 120.500 0.371 0.000 2.105 558 R HA -0.180 4.157 4.340 -0.004 0.000 0.239 558 R C 2.188 178.524 176.300 0.060 0.000 1.135 558 R CA 2.291 58.520 56.100 0.214 0.000 0.967 558 R CB -0.625 29.900 30.300 0.374 0.000 0.861 558 R HN 0.321 nan 8.270 nan 0.000 0.442 559 I N -0.261 120.348 120.570 0.065 0.000 2.286 559 I HA -0.248 3.919 4.170 -0.004 0.000 0.245 559 I C 2.297 178.286 176.117 -0.214 0.000 1.104 559 I CA 1.124 62.367 61.300 -0.096 0.000 1.397 559 I CB -0.091 37.819 38.000 -0.149 0.000 1.072 559 I HN 0.276 nan 8.210 nan 0.000 0.417 560 M N -0.279 119.194 119.600 -0.211 0.000 2.123 560 M HA -0.158 4.319 4.480 -0.004 0.000 0.263 560 M C 2.386 178.477 176.300 -0.348 0.000 1.069 560 M CA 1.753 56.907 55.300 -0.243 0.000 1.133 560 M CB -0.547 31.950 32.600 -0.172 0.000 1.356 560 M HN 0.172 nan 8.290 nan 0.000 0.415 561 T N 0.424 114.678 114.554 -0.500 0.000 2.665 561 T HA -0.163 4.185 4.350 -0.004 0.000 0.268 561 T C 1.711 176.202 174.700 -0.349 0.000 1.035 561 T CA 2.091 63.847 62.100 -0.573 0.000 1.151 561 T CB -0.412 67.854 68.868 -1.003 0.000 0.862 561 T HN 0.432 nan 8.240 nan 0.000 0.438 562 T N 2.197 116.604 114.554 -0.245 0.000 2.708 562 T HA 0.026 4.374 4.350 -0.004 0.000 0.266 562 T C 1.990 176.600 174.700 -0.149 0.000 1.037 562 T CA 0.905 62.933 62.100 -0.120 0.000 1.146 562 T CB -0.465 68.409 68.868 0.009 0.000 0.865 562 T HN 0.248 nan 8.240 nan 0.000 0.435 563 L N 0.951 122.043 121.223 -0.218 0.000 2.083 563 L HA -0.120 4.218 4.340 -0.004 0.000 0.209 563 L C 2.523 179.314 176.870 -0.133 0.000 1.083 563 L CA 0.942 55.653 54.840 -0.215 0.000 0.752 563 L CB -0.537 41.335 42.059 -0.312 0.000 0.899 563 L HN 0.188 nan 8.230 nan 0.000 0.433 564 N N -0.689 117.895 118.700 -0.194 0.000 2.106 564 N HA -0.140 4.597 4.740 -0.004 0.000 0.188 564 N C 1.782 177.225 175.510 -0.110 0.000 1.029 564 N CA 1.233 54.167 53.050 -0.193 0.000 0.848 564 N CB -0.191 38.046 38.487 -0.418 0.000 1.007 564 N HN 0.093 nan 8.380 nan 0.000 0.423 565 M N 0.286 119.816 119.600 -0.116 0.000 2.108 565 M HA -0.073 4.405 4.480 -0.004 0.000 0.261 565 M C 2.069 178.359 176.300 -0.016 0.000 1.066 565 M CA 0.944 56.211 55.300 -0.056 0.000 1.107 565 M CB -1.272 31.297 32.600 -0.052 0.000 1.356 565 M HN 0.151 nan 8.290 nan 0.000 0.406 566 L N 0.350 121.563 121.223 -0.016 0.000 1.994 566 L HA -0.034 4.304 4.340 -0.004 0.000 0.208 566 L C 2.370 179.268 176.870 0.046 0.000 1.071 566 L CA 2.222 57.075 54.840 0.022 0.000 0.745 566 L CB -1.334 40.735 42.059 0.017 0.000 0.892 566 L HN 0.351 nan 8.230 nan 0.000 0.431 567 G N -1.266 107.565 108.800 0.052 0.000 2.450 567 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.220 567 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.220 567 G C 1.497 176.446 174.900 0.081 0.000 1.130 567 G CA 0.653 45.817 45.100 0.107 0.000 0.760 567 G HN 0.621 nan 8.290 nan 0.000 0.557 568 G N 0.784 109.604 108.800 0.033 0.000 2.459 568 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.217 568 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.217 568 G C 1.948 176.862 174.900 0.024 0.000 1.183 568 G CA 0.864 45.968 45.100 0.006 0.000 0.776 568 G HN 0.471 nan 8.290 nan 0.000 0.552 569 R N -0.411 120.111 120.500 0.036 0.000 2.092 569 R HA -0.021 4.317 4.340 -0.004 0.000 0.231 569 R C 2.675 179.010 176.300 0.058 0.000 1.119 569 R CA 1.292 57.420 56.100 0.046 0.000 0.970 569 R CB -0.334 29.996 30.300 0.050 0.000 0.864 569 R HN 0.306 nan 8.270 nan 0.000 0.440 570 Q N 0.473 120.314 119.800 0.068 0.000 2.124 570 Q HA -0.101 4.236 4.340 -0.004 0.000 0.202 570 Q C 1.976 178.031 176.000 0.092 0.000 0.977 570 Q CA 1.326 57.177 55.803 0.080 0.000 0.850 570 Q CB 0.111 28.909 28.738 0.099 0.000 0.901 570 Q HN 0.128 nan 8.270 nan 0.000 0.429 571 V N -0.157 119.812 119.914 0.093 0.000 2.591 571 V HA -0.161 3.957 4.120 -0.004 0.000 0.249 571 V C 1.924 178.060 176.094 0.069 0.000 1.053 571 V CA 1.130 63.486 62.300 0.093 0.000 1.068 571 V CB -0.363 31.472 31.823 0.020 0.000 0.689 571 V HN 0.362 nan 8.190 nan 0.000 0.462 572 I N 0.835 121.434 120.570 0.050 0.000 2.226 572 I HA -0.250 3.917 4.170 -0.004 0.000 0.245 572 I C 2.652 178.818 176.117 0.082 0.000 1.100 572 I CA 1.573 62.905 61.300 0.054 0.000 1.374 572 I CB -0.535 37.491 38.000 0.043 0.000 1.057 572 I HN 0.292 nan 8.210 nan 0.000 0.413 573 A N 0.721 123.591 122.820 0.084 0.000 1.898 573 A HA -0.125 4.192 4.320 -0.004 0.000 0.216 573 A C 2.579 180.247 177.584 0.139 0.000 1.181 573 A CA 1.658 53.755 52.037 0.099 0.000 0.620 573 A CB -0.823 18.222 19.000 0.075 0.000 0.819 573 A HN 0.416 nan 8.150 nan 0.000 0.442 574 A N -0.324 122.572 122.820 0.127 0.000 1.892 574 A HA -0.103 4.214 4.320 -0.004 0.000 0.218 574 A C 2.223 179.993 177.584 0.312 0.000 1.188 574 A CA 2.121 54.272 52.037 0.189 0.000 0.631 574 A CB -1.058 18.039 19.000 0.161 0.000 0.822 574 A HN 0.482 nan 8.150 nan 0.000 0.447 575 V N 0.225 120.261 119.914 0.203 0.000 2.427 575 V HA -0.263 3.855 4.120 -0.004 0.000 0.248 575 V C 2.402 178.593 176.094 0.162 0.000 1.051 575 V CA 2.206 64.610 62.300 0.173 0.000 1.048 575 V CB -0.750 31.149 31.823 0.126 0.000 0.666 575 V HN 0.533 nan 8.190 nan 0.000 0.456 576 K N -0.829 119.667 120.400 0.161 0.000 2.009 576 K HA -0.268 4.049 4.320 -0.004 0.000 0.210 576 K C 1.961 178.651 176.600 0.150 0.000 1.049 576 K CA 2.129 58.499 56.287 0.138 0.000 0.929 576 K CB -0.444 32.133 32.500 0.129 0.000 0.714 576 K HN 0.624 nan 8.250 nan 0.000 0.440 577 W N 1.869 123.168 121.300 -0.002 0.000 2.315 577 W HA -0.330 4.327 4.660 -0.004 0.000 0.323 577 W C 2.278 178.746 176.519 -0.084 0.000 1.233 577 W CA 2.646 59.970 57.345 -0.034 0.000 1.267 577 W CB -0.626 28.808 29.460 -0.043 0.000 1.160 577 W HN 0.123 nan 8.180 nan 0.000 0.474 578 A N 0.587 123.234 122.820 -0.287 0.000 1.859 578 A HA -0.307 4.010 4.320 -0.004 0.000 0.217 578 A C 2.081 179.407 177.584 -0.431 0.000 1.198 578 A CA 2.476 54.001 52.037 -0.854 0.000 0.629 578 A CB -1.319 17.267 19.000 -0.690 0.000 0.830 578 A HN 0.429 nan 8.150 nan 0.000 0.446 579 K N -0.500 119.910 120.400 0.016 0.000 2.173 579 K HA -0.129 4.188 4.320 -0.004 0.000 0.207 579 K C 1.400 178.044 176.600 0.075 0.000 1.046 579 K CA 1.305 57.712 56.287 0.201 0.000 0.929 579 K CB -0.275 32.307 32.500 0.136 0.000 0.720 579 K HN 0.429 nan 8.250 nan 0.000 0.453 580 A N 0.547 123.336 122.820 -0.052 0.000 2.411 580 A HA 0.245 4.562 4.320 -0.004 0.000 0.251 580 A C 0.133 177.631 177.584 -0.143 0.000 1.317 580 A CA -0.286 51.712 52.037 -0.065 0.000 0.904 580 A CB -0.116 18.863 19.000 -0.034 0.000 0.993 580 A HN 0.171 nan 8.150 nan 0.000 0.504 581 I N 1.391 121.838 120.570 -0.205 0.000 2.336 581 I HA 0.269 4.437 4.170 -0.004 0.000 0.292 581 I C -2.386 173.712 176.117 -0.031 0.000 0.991 581 I CA -2.486 58.674 61.300 -0.233 0.000 1.227 581 I CB 1.830 39.516 38.000 -0.522 0.000 1.366 581 I HN 0.015 nan 8.210 nan 0.000 0.466 582 P HA 0.052 nan 4.420 nan 0.000 0.265 582 P C 0.853 178.218 177.300 0.109 0.000 1.193 582 P CA 0.694 63.833 63.100 0.064 0.000 0.765 582 P CB 0.660 32.400 31.700 0.066 0.000 0.823 583 G N 2.202 111.047 108.800 0.075 0.000 2.417 583 G HA2 -0.407 3.551 3.960 -0.004 0.000 0.233 583 G HA3 -0.407 3.551 3.960 -0.004 0.000 0.233 583 G C 0.910 175.865 174.900 0.092 0.000 1.103 583 G CA 0.366 45.512 45.100 0.077 0.000 0.647 583 G HN 0.488 nan 8.290 nan 0.000 0.512 584 F N 1.871 121.788 119.950 -0.055 0.000 2.060 584 F HA 0.195 4.720 4.527 -0.004 0.000 0.295 584 F C 2.738 178.509 175.800 -0.048 0.000 1.120 584 F CA 2.356 60.311 58.000 -0.074 0.000 1.205 584 F CB -0.471 38.433 39.000 -0.161 0.000 0.986 584 F HN 0.170 nan 8.300 nan 0.000 0.470 585 R N 0.280 120.774 120.500 -0.010 0.000 2.154 585 R HA -0.211 4.127 4.340 -0.004 0.000 0.248 585 R C 1.698 177.908 176.300 -0.150 0.000 1.155 585 R CA 1.666 57.703 56.100 -0.105 0.000 0.979 585 R CB -0.413 29.884 30.300 -0.006 0.000 0.869 585 R HN 0.349 nan 8.270 nan 0.000 0.452 586 N N 0.177 118.820 118.700 -0.096 0.000 2.467 586 N HA -0.012 4.725 4.740 -0.004 0.000 0.184 586 N C 0.269 175.733 175.510 -0.077 0.000 1.106 586 N CA 0.345 53.355 53.050 -0.067 0.000 0.892 586 N CB 0.188 38.658 38.487 -0.028 0.000 0.969 586 N HN 0.175 nan 8.380 nan 0.000 0.454 587 L N 0.579 121.712 121.223 -0.150 0.000 2.476 587 L HA 0.036 4.374 4.340 -0.004 0.000 0.255 587 L C 0.934 177.752 176.870 -0.087 0.000 1.218 587 L CA -0.382 54.388 54.840 -0.116 0.000 0.819 587 L CB 0.169 42.114 42.059 -0.189 0.000 1.119 587 L HN 0.133 nan 8.230 nan 0.000 0.485 588 H N 0.707 119.698 119.070 -0.131 0.000 2.848 588 H HA -0.007 4.547 4.556 -0.004 0.000 0.341 588 H C 0.457 175.698 175.328 -0.145 0.000 1.060 588 H CA -0.126 55.854 56.048 -0.113 0.000 1.444 588 H CB 0.973 30.688 29.762 -0.077 0.000 1.446 588 H HN 0.415 nan 8.280 nan 0.000 0.583 589 L N 3.346 124.277 121.223 -0.488 0.000 2.349 589 L HA -0.108 4.230 4.340 -0.004 0.000 0.220 589 L C 1.016 177.657 176.870 -0.383 0.000 1.130 589 L CA 1.602 56.204 54.840 -0.397 0.000 0.791 589 L CB -0.324 41.548 42.059 -0.312 0.000 0.918 589 L HN 0.676 nan 8.230 nan 0.000 0.444 590 D N -0.572 119.510 120.400 -0.531 0.000 2.162 590 D HA -0.120 4.518 4.640 -0.004 0.000 0.203 590 D C 1.625 177.842 176.300 -0.139 0.000 0.967 590 D CA 1.098 54.949 54.000 -0.248 0.000 0.840 590 D CB -0.075 40.650 40.800 -0.125 0.000 0.972 590 D HN 0.389 nan 8.370 nan 0.000 0.482 591 D N 0.827 121.160 120.400 -0.112 0.000 2.123 591 D HA -0.089 4.549 4.640 -0.004 0.000 0.200 591 D C 2.110 178.371 176.300 -0.066 0.000 0.976 591 D CA 0.629 54.582 54.000 -0.079 0.000 0.831 591 D CB -0.220 40.563 40.800 -0.028 0.000 0.974 591 D HN 0.284 nan 8.370 nan 0.000 0.469 592 Q N -0.025 119.690 119.800 -0.142 0.000 2.077 592 Q HA -0.160 4.178 4.340 -0.004 0.000 0.206 592 Q C 2.338 178.404 176.000 0.110 0.000 0.989 592 Q CA 1.303 57.067 55.803 -0.063 0.000 0.853 592 Q CB -0.165 28.399 28.738 -0.289 0.000 0.907 592 Q HN 0.329 nan 8.270 nan 0.000 0.418 593 M N -0.181 119.415 119.600 -0.006 0.000 2.067 593 M HA -0.178 4.300 4.480 -0.004 0.000 0.260 593 M C 2.329 178.617 176.300 -0.020 0.000 1.069 593 M CA 1.710 57.011 55.300 0.002 0.000 1.117 593 M CB -0.533 32.042 32.600 -0.042 0.000 1.334 593 M HN 0.207 nan 8.290 nan 0.000 0.407 594 T N 1.430 115.919 114.554 -0.108 0.000 2.624 594 T HA -0.186 4.162 4.350 -0.004 0.000 0.268 594 T C 1.804 176.301 174.700 -0.337 0.000 1.041 594 T CA 1.479 63.399 62.100 -0.300 0.000 1.159 594 T CB -0.604 68.032 68.868 -0.386 0.000 0.863 594 T HN 0.323 nan 8.240 nan 0.000 0.434 595 L N 0.109 121.262 121.223 -0.116 0.000 2.131 595 L HA -0.026 4.312 4.340 -0.004 0.000 0.210 595 L C 2.525 179.486 176.870 0.151 0.000 1.092 595 L CA 0.963 55.826 54.840 0.038 0.000 0.759 595 L CB -0.598 41.598 42.059 0.229 0.000 0.903 595 L HN 0.253 nan 8.230 nan 0.000 0.435 596 L N -0.854 120.479 121.223 0.183 0.000 2.072 596 L HA -0.201 4.136 4.340 -0.004 0.000 0.205 596 L C 2.689 179.754 176.870 0.324 0.000 1.079 596 L CA 1.213 56.191 54.840 0.231 0.000 0.752 596 L CB -0.387 41.791 42.059 0.199 0.000 0.906 596 L HN 0.288 nan 8.230 nan 0.000 0.436 597 Q N -1.180 118.778 119.800 0.264 0.000 2.124 597 Q HA -0.206 4.131 4.340 -0.004 0.000 0.202 597 Q C 2.158 178.571 176.000 0.688 0.000 0.977 597 Q CA 1.492 57.535 55.803 0.400 0.000 0.850 597 Q CB -0.103 28.783 28.738 0.247 0.000 0.901 597 Q HN 0.420 nan 8.270 nan 0.000 0.429 598 Y N 0.188 120.679 120.300 0.318 0.000 2.220 598 Y HA -0.112 4.436 4.550 -0.004 0.000 0.291 598 Y C 2.627 178.693 175.900 0.277 0.000 1.129 598 Y CA 1.225 59.495 58.100 0.283 0.000 1.161 598 Y CB -0.691 37.873 38.460 0.173 0.000 0.997 598 Y HN 0.163 nan 8.280 nan 0.000 0.522 599 S N 0.056 116.000 115.700 0.407 0.000 2.556 599 S HA -0.051 4.417 4.470 -0.004 0.000 0.216 599 S C 1.736 176.520 174.600 0.306 0.000 0.970 599 S CA -0.107 58.259 58.200 0.277 0.000 0.912 599 S CB -0.999 62.273 63.200 0.121 0.000 0.790 599 S HN 0.605 nan 8.310 nan 0.000 0.504 600 W N 1.270 122.705 121.300 0.226 0.000 2.338 600 W HA -0.112 4.545 4.660 -0.004 0.000 0.304 600 W C 1.618 178.216 176.519 0.131 0.000 1.212 600 W CA 1.096 58.533 57.345 0.153 0.000 1.264 600 W CB -1.134 28.400 29.460 0.123 0.000 1.142 600 W HN 0.418 nan 8.180 nan 0.000 0.512 601 M N 0.891 119.997 119.600 -0.823 0.000 2.229 601 M HA -0.095 4.383 4.480 -0.004 0.000 0.264 601 M C 2.041 178.152 176.300 -0.316 0.000 1.063 601 M CA 1.554 56.392 55.300 -0.769 0.000 1.114 601 M CB -1.162 30.784 32.600 -1.090 0.000 1.387 601 M HN -0.004 nan 8.290 nan 0.000 0.420 602 Y N -0.102 120.058 120.300 -0.233 0.000 2.114 602 Y HA -0.212 4.336 4.550 -0.004 0.000 0.284 602 Y C 2.107 177.971 175.900 -0.061 0.000 1.143 602 Y CA 2.067 60.088 58.100 -0.132 0.000 1.135 602 Y CB -0.913 37.473 38.460 -0.123 0.000 0.980 602 Y HN 0.163 nan 8.280 nan 0.000 0.499 603 L N -0.944 120.355 121.223 0.128 0.000 2.079 603 L HA -0.302 4.036 4.340 -0.004 0.000 0.210 603 L C 2.387 179.291 176.870 0.056 0.000 1.081 603 L CA 1.352 56.221 54.840 0.048 0.000 0.752 603 L CB -0.587 41.465 42.059 -0.012 0.000 0.896 603 L HN 0.354 nan 8.230 nan 0.000 0.433 604 M N -0.664 118.965 119.600 0.050 0.000 2.064 604 M HA -0.160 4.318 4.480 -0.004 0.000 0.260 604 M C 2.673 178.988 176.300 0.025 0.000 1.073 604 M CA 1.843 57.170 55.300 0.045 0.000 1.124 604 M CB -0.709 31.926 32.600 0.058 0.000 1.326 604 M HN 0.314 nan 8.290 nan 0.000 0.410 605 A N 0.362 123.179 122.820 -0.004 0.000 1.873 605 A HA -0.228 4.090 4.320 -0.004 0.000 0.218 605 A C 2.015 179.657 177.584 0.097 0.000 1.193 605 A CA 1.788 53.825 52.037 -0.001 0.000 0.629 605 A CB -1.122 17.849 19.000 -0.049 0.000 0.826 605 A HN 0.447 nan 8.150 nan 0.000 0.447 606 F N 0.410 120.353 119.950 -0.013 0.000 2.186 606 F HA 0.022 4.547 4.527 -0.004 0.000 0.299 606 F C 2.598 178.497 175.800 0.164 0.000 1.090 606 F CA 0.713 58.750 58.000 0.062 0.000 1.307 606 F CB -0.526 38.498 39.000 0.039 0.000 1.019 606 F HN 0.259 nan 8.300 nan 0.000 0.489 607 A N -0.019 122.910 122.820 0.182 0.000 1.855 607 A HA -0.161 4.157 4.320 -0.004 0.000 0.215 607 A C 2.090 179.681 177.584 0.012 0.000 1.191 607 A CA 1.569 53.686 52.037 0.134 0.000 0.613 607 A CB -1.343 17.701 19.000 0.074 0.000 0.829 607 A HN 0.389 nan 8.150 nan 0.000 0.442 608 L N 0.492 121.680 121.223 -0.058 0.000 2.081 608 L HA -0.115 4.222 4.340 -0.004 0.000 0.212 608 L C 2.283 179.036 176.870 -0.196 0.000 1.080 608 L CA 2.319 57.040 54.840 -0.198 0.000 0.754 608 L CB -1.176 40.690 42.059 -0.323 0.000 0.893 608 L HN 0.324 nan 8.230 nan 0.000 0.433 609 G N -1.078 107.644 108.800 -0.130 0.000 2.433 609 G HA2 -0.338 3.620 3.960 -0.004 0.000 0.216 609 G HA3 -0.338 3.620 3.960 -0.004 0.000 0.216 609 G C 1.499 176.334 174.900 -0.108 0.000 1.186 609 G CA 0.690 45.708 45.100 -0.137 0.000 0.779 609 G HN 0.644 nan 8.290 nan 0.000 0.543 610 W N 1.548 122.642 121.300 -0.344 0.000 2.338 610 W HA -0.094 4.563 4.660 -0.004 0.000 0.304 610 W C 2.564 178.905 176.519 -0.297 0.000 1.212 610 W CA 1.463 58.592 57.345 -0.361 0.000 1.264 610 W CB -0.081 28.879 29.460 -0.834 0.000 1.142 610 W HN 0.224 nan 8.180 nan 0.000 0.512 611 R N 0.539 120.915 120.500 -0.207 0.000 2.073 611 R HA -0.143 4.195 4.340 -0.004 0.000 0.234 611 R C 2.526 178.634 176.300 -0.320 0.000 1.134 611 R CA 2.460 58.391 56.100 -0.283 0.000 0.952 611 R CB -0.563 29.631 30.300 -0.176 0.000 0.850 611 R HN -0.024 nan 8.270 nan 0.000 0.433 612 S N -0.253 115.295 115.700 -0.254 0.000 2.402 612 S HA -0.180 4.287 4.470 -0.004 0.000 0.229 612 S C 1.483 175.984 174.600 -0.165 0.000 1.021 612 S CA 1.157 59.232 58.200 -0.209 0.000 0.974 612 S CB -0.463 62.619 63.200 -0.198 0.000 0.800 612 S HN 0.509 nan 8.310 nan 0.000 0.484 613 Y N 2.550 122.639 120.300 -0.352 0.000 2.089 613 Y HA -0.101 4.447 4.550 -0.004 0.000 0.282 613 Y C 2.469 178.094 175.900 -0.458 0.000 1.139 613 Y CA 1.037 58.919 58.100 -0.363 0.000 1.123 613 Y CB -0.063 38.136 38.460 -0.436 0.000 0.980 613 Y HN 0.000 nan 8.280 nan 0.000 0.493 614 R N 0.519 120.425 120.500 -0.989 0.000 2.285 614 R HA -0.092 4.246 4.340 -0.004 0.000 0.213 614 R C 1.612 177.570 176.300 -0.570 0.000 1.068 614 R CA 1.205 56.662 56.100 -1.071 0.000 1.004 614 R CB -0.067 29.473 30.300 -1.266 0.000 0.873 614 R HN 0.658 nan 8.270 nan 0.000 0.467 615 Q N -1.466 118.098 119.800 -0.393 0.000 2.644 615 Q HA 0.054 4.392 4.340 -0.004 0.000 0.220 615 Q C 1.563 177.457 176.000 -0.176 0.000 0.866 615 Q CA 0.708 56.356 55.803 -0.257 0.000 0.915 615 Q CB 0.511 29.116 28.738 -0.223 0.000 1.191 615 Q HN 0.232 nan 8.270 nan 0.000 0.641 616 S N 0.217 115.827 115.700 -0.150 0.000 2.593 616 S HA 0.086 4.553 4.470 -0.004 0.000 0.217 616 S C 0.683 175.243 174.600 -0.066 0.000 0.966 616 S CA 0.352 58.493 58.200 -0.098 0.000 0.914 616 S CB 0.638 63.785 63.200 -0.087 0.000 0.776 616 S HN 0.235 nan 8.310 nan 0.000 0.523 617 S N 0.850 116.516 115.700 -0.056 0.000 3.797 617 S HA -0.160 4.308 4.470 -0.004 0.000 0.374 617 S C 0.720 175.363 174.600 0.072 0.000 0.970 617 S CA 0.763 59.011 58.200 0.079 0.000 1.177 617 S CB -2.094 61.156 63.200 0.083 0.000 0.891 617 S HN 2.270 nan 8.310 nan 0.000 0.491 618 A N 0.338 123.172 122.820 0.024 0.000 2.783 618 A HA -0.259 4.059 4.320 -0.004 0.000 0.292 618 A C 1.068 178.590 177.584 -0.104 0.000 1.495 618 A CA 1.713 53.712 52.037 -0.062 0.000 0.787 618 A CB -1.892 17.045 19.000 -0.104 0.000 1.017 618 A HN 0.866 nan 8.150 nan 0.000 0.516 619 N N -1.547 117.104 118.700 -0.081 0.000 2.445 619 N HA 0.298 5.035 4.740 -0.004 0.000 0.204 619 N C 0.563 176.037 175.510 -0.060 0.000 1.098 619 N CA 0.850 53.856 53.050 -0.073 0.000 0.859 619 N CB 0.132 38.583 38.487 -0.060 0.000 1.249 619 N HN 0.632 nan 8.380 nan 0.000 0.462 620 L N 0.563 121.748 121.223 -0.064 0.000 2.335 620 L HA 0.527 4.865 4.340 -0.004 0.000 0.268 620 L C -0.179 176.641 176.870 -0.082 0.000 1.016 620 L CA -0.767 54.041 54.840 -0.054 0.000 0.805 620 L CB 1.572 43.603 42.059 -0.046 0.000 1.311 620 L HN -0.215 nan 8.230 nan 0.000 0.456 621 L N 1.050 122.235 121.223 -0.063 0.000 2.337 621 L HA 0.310 4.647 4.340 -0.004 0.000 0.269 621 L C -1.043 175.742 176.870 -0.142 0.000 1.018 621 L CA -0.419 54.325 54.840 -0.159 0.000 0.876 621 L CB 1.069 43.047 42.059 -0.134 0.000 1.236 621 L HN 0.643 nan 8.230 nan 0.000 0.436 622 C N 3.040 122.221 119.300 -0.198 0.000 2.262 622 C HA 0.128 4.585 4.460 -0.004 0.000 0.413 622 C C 1.681 176.576 174.990 -0.158 0.000 1.019 622 C CA -0.658 58.285 59.018 -0.125 0.000 1.320 622 C CB -1.723 25.932 27.740 -0.142 0.000 1.657 622 C HN 0.697 nan 8.230 nan 0.000 0.510 623 F N 1.822 121.708 119.950 -0.108 0.000 2.075 623 F HA 0.022 4.547 4.527 -0.003 0.000 0.297 623 F C 1.687 177.420 175.800 -0.112 0.000 1.113 623 F CA 1.863 59.804 58.000 -0.097 0.000 1.218 623 F CB -0.157 38.784 39.000 -0.098 0.000 0.984 623 F HN 0.572 nan 8.300 nan 0.000 0.472 624 A N -1.660 121.196 122.820 0.061 0.000 2.532 624 A HA 0.540 4.858 4.320 -0.004 0.000 0.290 624 A C -1.985 175.496 177.584 -0.173 0.000 1.143 624 A CA -1.206 50.766 52.037 -0.107 0.000 0.728 624 A CB 0.391 19.328 19.000 -0.105 0.000 1.317 624 A HN -0.121 nan 8.150 nan 0.000 0.414 625 P HA -0.142 nan 4.420 nan 0.000 0.216 625 P C 0.327 177.565 177.300 -0.104 0.000 1.150 625 P CA 1.896 64.831 63.100 -0.275 0.000 0.843 625 P CB 0.042 31.435 31.700 -0.512 0.000 0.787 626 D N -1.853 118.506 120.400 -0.069 0.000 2.325 626 D HA 0.091 4.728 4.640 -0.004 0.000 0.225 626 D C 0.152 176.506 176.300 0.089 0.000 1.096 626 D CA -0.007 54.055 54.000 0.103 0.000 0.844 626 D CB -0.319 40.632 40.800 0.251 0.000 0.925 626 D HN 0.080 nan 8.370 nan 0.000 0.513 627 L N 0.988 122.214 121.223 0.006 0.000 2.490 627 L HA 0.391 4.729 4.340 -0.004 0.000 0.261 627 L C -1.690 175.174 176.870 -0.010 0.000 1.232 627 L CA -0.672 54.128 54.840 -0.067 0.000 0.892 627 L CB 0.691 42.674 42.059 -0.128 0.000 1.085 627 L HN -0.064 nan 8.230 nan 0.000 0.491 628 I N 3.978 124.543 120.570 -0.009 0.000 2.412 628 I HA 0.423 4.590 4.170 -0.004 0.000 0.296 628 I C -0.227 175.903 176.117 0.021 0.000 0.987 628 I CA -0.822 60.495 61.300 0.029 0.000 1.180 628 I CB 1.831 39.830 38.000 -0.002 0.000 1.340 628 I HN 0.231 nan 8.210 nan 0.000 0.455 629 I N 5.954 126.573 120.570 0.082 0.000 2.282 629 I HA 0.132 4.300 4.170 -0.004 0.000 0.290 629 I C 0.061 176.196 176.117 0.030 0.000 1.090 629 I CA -0.534 60.798 61.300 0.052 0.000 1.231 629 I CB -0.545 37.532 38.000 0.130 0.000 1.434 629 I HN 0.608 nan 8.210 nan 0.000 0.487 630 N N 5.202 123.910 118.700 0.014 0.000 2.424 630 N HA 0.055 4.793 4.740 -0.004 0.000 0.257 630 N C 0.657 176.180 175.510 0.023 0.000 1.250 630 N CA -0.371 52.687 53.050 0.013 0.000 0.946 630 N CB 0.760 39.254 38.487 0.011 0.000 1.175 630 N HN 0.388 nan 8.380 nan 0.000 0.477 631 E N -0.656 119.558 120.200 0.023 0.000 2.187 631 E HA -0.314 4.034 4.350 -0.004 0.000 0.199 631 E C 1.398 178.024 176.600 0.044 0.000 1.004 631 E CA 1.219 57.643 56.400 0.040 0.000 0.813 631 E CB 0.004 29.724 29.700 0.033 0.000 0.736 631 E HN 0.672 nan 8.360 nan 0.000 0.468 632 Q N 0.627 120.445 119.800 0.031 0.000 2.061 632 Q HA -0.209 4.128 4.340 -0.004 0.000 0.204 632 Q C 2.094 178.116 176.000 0.037 0.000 0.984 632 Q CA 1.419 57.240 55.803 0.030 0.000 0.846 632 Q CB 0.057 28.811 28.738 0.026 0.000 0.902 632 Q HN 0.199 nan 8.270 nan 0.000 0.421 633 R N -0.471 120.049 120.500 0.033 0.000 2.092 633 R HA -0.027 4.311 4.340 -0.004 0.000 0.231 633 R C 2.388 178.714 176.300 0.043 0.000 1.119 633 R CA 1.242 57.358 56.100 0.026 0.000 0.970 633 R CB -0.146 30.152 30.300 -0.003 0.000 0.864 633 R HN 0.304 nan 8.270 nan 0.000 0.440 634 M N 0.134 119.772 119.600 0.063 0.000 2.195 634 M HA -0.183 4.295 4.480 -0.004 0.000 0.260 634 M C 2.133 178.528 176.300 0.159 0.000 1.066 634 M CA 2.069 57.435 55.300 0.110 0.000 1.089 634 M CB -0.251 32.431 32.600 0.137 0.000 1.377 634 M HN 0.260 nan 8.290 nan 0.000 0.411 635 T N -1.458 113.159 114.554 0.105 0.000 3.085 635 T HA 0.137 4.485 4.350 -0.004 0.000 0.263 635 T C 0.679 175.412 174.700 0.054 0.000 1.127 635 T CA -0.116 62.023 62.100 0.064 0.000 1.103 635 T CB -0.466 68.413 68.868 0.018 0.000 0.921 635 T HN 0.213 nan 8.240 nan 0.000 0.510 636 L N 1.578 122.837 121.223 0.060 0.000 2.492 636 L HA 0.237 4.575 4.340 -0.004 0.000 0.280 636 L C -2.039 174.874 176.870 0.072 0.000 1.240 636 L CA -1.949 52.927 54.840 0.060 0.000 0.831 636 L CB -0.220 41.873 42.059 0.057 0.000 1.100 636 L HN 0.020 nan 8.230 nan 0.000 0.505 637 P HA -0.010 nan 4.420 nan 0.000 0.260 637 P C 0.534 177.902 177.300 0.114 0.000 1.185 637 P CA 0.921 64.073 63.100 0.087 0.000 0.763 637 P CB 0.450 32.200 31.700 0.085 0.000 0.776 638 G N 2.955 111.832 108.800 0.128 0.000 2.153 638 G HA2 -0.325 3.632 3.960 -0.004 0.000 0.252 638 G HA3 -0.325 3.632 3.960 -0.004 0.000 0.252 638 G C 0.599 175.577 174.900 0.131 0.000 0.994 638 G CA 0.467 45.672 45.100 0.175 0.000 0.698 638 G HN 0.508 nan 8.290 nan 0.000 0.521 639 M N -1.756 117.904 119.600 0.099 0.000 2.491 639 M HA 0.429 4.907 4.480 -0.004 0.000 0.259 639 M C 1.716 178.047 176.300 0.052 0.000 1.163 639 M CA 0.582 55.913 55.300 0.052 0.000 1.109 639 M CB -0.106 32.529 32.600 0.059 0.000 1.353 639 M HN 0.297 nan 8.290 nan 0.000 0.500 640 Y N 1.277 121.561 120.300 -0.026 0.000 2.070 640 Y HA -0.241 4.307 4.550 -0.004 0.000 0.279 640 Y C 1.757 177.628 175.900 -0.049 0.000 1.134 640 Y CA 2.405 60.487 58.100 -0.030 0.000 1.113 640 Y CB -0.409 38.039 38.460 -0.021 0.000 0.981 640 Y HN 0.269 nan 8.280 nan 0.000 0.487 641 D N -0.529 119.798 120.400 -0.122 0.000 2.097 641 D HA -0.181 4.457 4.640 -0.004 0.000 0.197 641 D C 2.072 178.287 176.300 -0.143 0.000 0.984 641 D CA 1.239 55.109 54.000 -0.216 0.000 0.826 641 D CB -0.296 40.505 40.800 0.001 0.000 0.973 641 D HN 0.438 nan 8.370 nan 0.000 0.460 642 Q N 0.536 120.247 119.800 -0.148 0.000 2.112 642 Q HA -0.150 4.187 4.340 -0.004 0.000 0.206 642 Q C 2.599 178.545 176.000 -0.091 0.000 0.987 642 Q CA 0.867 56.569 55.803 -0.167 0.000 0.858 642 Q CB -0.817 27.652 28.738 -0.448 0.000 0.905 642 Q HN 0.375 nan 8.270 nan 0.000 0.420 643 C N 0.799 120.022 119.300 -0.128 0.000 2.446 643 C HA -0.069 4.389 4.460 -0.004 0.000 0.277 643 C C 2.587 177.475 174.990 -0.170 0.000 1.275 643 C CA 0.286 59.246 59.018 -0.098 0.000 1.727 643 C CB -0.589 27.106 27.740 -0.074 0.000 2.010 643 C HN 0.452 nan 8.230 nan 0.000 0.486 644 K N 0.125 120.324 120.400 -0.336 0.000 2.152 644 K HA -0.134 4.183 4.320 -0.004 0.000 0.206 644 K C 1.769 178.201 176.600 -0.280 0.000 1.048 644 K CA 1.264 57.319 56.287 -0.387 0.000 0.933 644 K CB -0.466 31.658 32.500 -0.627 0.000 0.721 644 K HN 0.690 nan 8.250 nan 0.000 0.447 645 H N 0.150 119.129 119.070 -0.152 0.000 2.333 645 H HA 0.049 4.603 4.556 -0.004 0.000 0.302 645 H C 2.245 177.564 175.328 -0.016 0.000 1.075 645 H CA 1.179 57.181 56.048 -0.077 0.000 1.348 645 H CB -0.019 29.676 29.762 -0.112 0.000 1.393 645 H HN 0.158 nan 8.280 nan 0.000 0.509 646 M N 0.344 119.981 119.600 0.061 0.000 2.080 646 M HA -0.162 4.316 4.480 -0.004 0.000 0.260 646 M C 2.548 178.827 176.300 -0.035 0.000 1.068 646 M CA 1.306 56.604 55.300 -0.003 0.000 1.109 646 M CB -0.407 32.167 32.600 -0.043 0.000 1.342 646 M HN 0.127 nan 8.290 nan 0.000 0.405 647 L N -0.948 120.242 121.223 -0.057 0.000 2.129 647 L HA -0.268 4.069 4.340 -0.004 0.000 0.212 647 L C 2.571 179.415 176.870 -0.043 0.000 1.087 647 L CA 1.540 56.335 54.840 -0.075 0.000 0.757 647 L CB -0.826 41.178 42.059 -0.093 0.000 0.896 647 L HN 0.338 nan 8.230 nan 0.000 0.434 648 Y N 0.061 120.298 120.300 -0.105 0.000 2.181 648 Y HA -0.240 4.307 4.550 -0.004 0.000 0.288 648 Y C 2.358 178.227 175.900 -0.052 0.000 1.146 648 Y CA 1.650 59.699 58.100 -0.085 0.000 1.164 648 Y CB -0.135 38.281 38.460 -0.074 0.000 0.982 648 Y HN -0.129 nan 8.280 nan 0.000 0.515 649 V N -0.501 119.270 119.914 -0.240 0.000 2.392 649 V HA -0.294 3.824 4.120 -0.004 0.000 0.249 649 V C 2.591 178.539 176.094 -0.243 0.000 1.059 649 V CA 2.044 64.186 62.300 -0.265 0.000 1.051 649 V CB -0.992 30.815 31.823 -0.027 0.000 0.658 649 V HN 0.512 nan 8.190 nan 0.000 0.455 650 S N 0.298 115.880 115.700 -0.196 0.000 2.371 650 S HA -0.161 4.306 4.470 -0.004 0.000 0.224 650 S C 2.341 176.806 174.600 -0.225 0.000 1.029 650 S CA 1.694 59.786 58.200 -0.180 0.000 0.978 650 S CB -0.343 62.775 63.200 -0.137 0.000 0.833 650 S HN 0.811 nan 8.310 nan 0.000 0.466 651 S N 0.914 116.478 115.700 -0.228 0.000 2.399 651 S HA -0.073 4.395 4.470 -0.004 0.000 0.231 651 S C 1.698 176.158 174.600 -0.233 0.000 1.022 651 S CA 1.021 59.084 58.200 -0.229 0.000 0.983 651 S CB -0.536 62.554 63.200 -0.184 0.000 0.803 651 S HN 0.444 nan 8.310 nan 0.000 0.480 652 E N 1.647 121.654 120.200 -0.321 0.000 2.072 652 E HA 0.090 4.438 4.350 -0.004 0.000 0.190 652 E C 2.160 178.632 176.600 -0.212 0.000 0.982 652 E CA 0.853 57.085 56.400 -0.279 0.000 0.803 652 E CB -0.560 28.898 29.700 -0.403 0.000 0.755 652 E HN 0.576 nan 8.360 nan 0.000 0.453 653 L N 0.672 121.745 121.223 -0.250 0.000 2.083 653 L HA -0.184 4.154 4.340 -0.004 0.000 0.209 653 L C 2.718 179.177 176.870 -0.685 0.000 1.083 653 L CA 1.126 55.788 54.840 -0.297 0.000 0.752 653 L CB -0.540 41.387 42.059 -0.220 0.000 0.899 653 L HN 0.227 nan 8.230 nan 0.000 0.433 654 H N 0.834 119.367 119.070 -0.896 0.000 2.307 654 H HA -0.145 4.409 4.556 -0.004 0.000 0.303 654 H C 2.391 177.485 175.328 -0.390 0.000 1.073 654 H CA 1.785 57.294 56.048 -0.899 0.000 1.338 654 H CB 0.086 29.537 29.762 -0.518 0.000 1.389 654 H HN 0.176 nan 8.280 nan 0.000 0.503 655 R N 0.354 120.862 120.500 0.014 0.000 2.083 655 R HA -0.082 4.256 4.340 -0.004 0.000 0.237 655 R C 2.320 178.606 176.300 -0.024 0.000 1.137 655 R CA 1.507 57.631 56.100 0.039 0.000 0.951 655 R CB -0.247 30.047 30.300 -0.010 0.000 0.851 655 R HN 0.310 nan 8.270 nan 0.000 0.434 656 L N 1.575 122.759 121.223 -0.064 0.000 2.650 656 L HA 0.016 4.354 4.340 -0.004 0.000 0.235 656 L C 0.172 177.030 176.870 -0.021 0.000 1.149 656 L CA 0.101 54.924 54.840 -0.029 0.000 0.887 656 L CB -0.055 41.993 42.059 -0.018 0.000 1.021 656 L HN 0.285 nan 8.230 nan 0.000 0.441 657 Q N 0.299 120.052 119.800 -0.078 0.000 2.406 657 Q HA -0.191 4.147 4.340 -0.004 0.000 0.339 657 Q C -0.228 175.839 176.000 0.112 0.000 1.337 657 Q CA 0.482 56.278 55.803 -0.011 0.000 0.985 657 Q CB -1.797 26.944 28.738 0.004 0.000 1.216 657 Q HN 0.204 nan 8.270 nan 0.000 0.415 658 V N 1.416 121.423 119.914 0.155 0.000 2.637 658 V HA 0.140 4.257 4.120 -0.004 0.000 0.296 658 V C 1.084 177.475 176.094 0.495 0.000 1.046 658 V CA 0.568 63.039 62.300 0.285 0.000 1.066 658 V CB 1.571 33.571 31.823 0.294 0.000 0.968 658 V HN 0.590 nan 8.190 nan 0.000 0.483 659 S N 4.174 120.083 115.700 0.349 0.000 2.687 659 S HA 0.343 4.810 4.470 -0.004 0.000 0.283 659 S C 0.643 175.411 174.600 0.280 0.000 1.170 659 S CA -0.446 57.973 58.200 0.365 0.000 1.008 659 S CB 0.858 64.188 63.200 0.216 0.000 1.026 659 S HN 0.594 nan 8.310 nan 0.000 0.541 660 Y N 1.355 121.738 120.300 0.138 0.000 2.081 660 Y HA -0.162 4.386 4.550 -0.004 0.000 0.280 660 Y C 2.275 178.121 175.900 -0.090 0.000 1.163 660 Y CA 2.260 60.271 58.100 -0.148 0.000 1.135 660 Y CB -0.759 37.734 38.460 0.055 0.000 0.970 660 Y HN 0.883 nan 8.280 nan 0.000 0.498 661 E N -0.274 119.903 120.200 -0.038 0.000 2.085 661 E HA -0.245 4.102 4.350 -0.004 0.000 0.194 661 E C 2.056 178.594 176.600 -0.102 0.000 0.994 661 E CA 1.615 57.949 56.400 -0.110 0.000 0.801 661 E CB -0.201 29.494 29.700 -0.009 0.000 0.743 661 E HN 0.663 nan 8.360 nan 0.000 0.453 662 E N 0.165 120.349 120.200 -0.028 0.000 2.047 662 E HA -0.200 4.148 4.350 -0.004 0.000 0.191 662 E C 1.952 178.527 176.600 -0.041 0.000 0.987 662 E CA 0.964 57.358 56.400 -0.010 0.000 0.799 662 E CB -0.273 29.460 29.700 0.054 0.000 0.752 662 E HN 0.304 nan 8.360 nan 0.000 0.449 663 Y N 1.894 122.064 120.300 -0.216 0.000 2.081 663 Y HA -0.278 4.270 4.550 -0.004 0.000 0.280 663 Y C 1.897 177.659 175.900 -0.230 0.000 1.163 663 Y CA 1.635 59.553 58.100 -0.303 0.000 1.135 663 Y CB -0.370 37.493 38.460 -0.995 0.000 0.970 663 Y HN -0.061 nan 8.280 nan 0.000 0.498 664 L N -0.974 119.871 121.223 -0.630 0.000 2.046 664 L HA -0.272 4.066 4.340 -0.004 0.000 0.208 664 L C 2.654 179.321 176.870 -0.338 0.000 1.077 664 L CA 1.367 55.840 54.840 -0.610 0.000 0.747 664 L CB -1.002 40.786 42.059 -0.452 0.000 0.896 664 L HN 0.375 nan 8.230 nan 0.000 0.432 665 C N -0.487 118.688 119.300 -0.208 0.000 2.440 665 C HA -0.136 4.322 4.460 -0.004 0.000 0.278 665 C C 2.902 177.816 174.990 -0.126 0.000 1.295 665 C CA 0.660 59.624 59.018 -0.090 0.000 1.738 665 C CB -0.591 27.136 27.740 -0.022 0.000 1.987 665 C HN 0.483 nan 8.230 nan 0.000 0.492 666 M N 0.373 119.875 119.600 -0.164 0.000 2.099 666 M HA -0.170 4.307 4.480 -0.004 0.000 0.262 666 M C 2.337 178.459 176.300 -0.296 0.000 1.067 666 M CA 1.656 56.831 55.300 -0.210 0.000 1.124 666 M CB -0.501 32.015 32.600 -0.141 0.000 1.353 666 M HN 0.298 nan 8.290 nan 0.000 0.410 667 K N -0.169 120.056 120.400 -0.292 0.000 2.063 667 K HA -0.148 4.169 4.320 -0.004 0.000 0.208 667 K C 1.705 178.247 176.600 -0.095 0.000 1.048 667 K CA 1.825 57.960 56.287 -0.253 0.000 0.928 667 K CB -0.057 32.195 32.500 -0.413 0.000 0.713 667 K HN 0.311 nan 8.250 nan 0.000 0.442 668 T N 1.433 115.946 114.554 -0.068 0.000 2.833 668 T HA -0.094 4.254 4.350 -0.004 0.000 0.269 668 T C 1.690 176.274 174.700 -0.194 0.000 1.054 668 T CA 0.940 62.974 62.100 -0.111 0.000 1.135 668 T CB -0.022 68.590 68.868 -0.427 0.000 0.869 668 T HN 0.163 nan 8.240 nan 0.000 0.466 669 L N 0.131 121.263 121.223 -0.151 0.000 2.131 669 L HA 0.098 4.435 4.340 -0.004 0.000 0.206 669 L C 2.385 179.197 176.870 -0.097 0.000 1.087 669 L CA 0.745 55.534 54.840 -0.085 0.000 0.767 669 L CB -0.489 41.575 42.059 0.008 0.000 0.917 669 L HN 0.246 nan 8.230 nan 0.000 0.441 670 L N -0.379 120.746 121.223 -0.163 0.000 2.127 670 L HA -0.246 4.092 4.340 -0.004 0.000 0.211 670 L C 2.520 179.305 176.870 -0.141 0.000 1.089 670 L CA 0.779 55.497 54.840 -0.204 0.000 0.757 670 L CB -0.386 41.538 42.059 -0.226 0.000 0.899 670 L HN 0.278 nan 8.230 nan 0.000 0.434 671 L N -0.185 121.020 121.223 -0.031 0.000 2.191 671 L HA -0.123 4.214 4.340 -0.004 0.000 0.212 671 L C 1.404 178.290 176.870 0.027 0.000 1.103 671 L CA 1.730 56.584 54.840 0.024 0.000 0.769 671 L CB -0.155 41.939 42.059 0.059 0.000 0.908 671 L HN 0.158 nan 8.230 nan 0.000 0.438 672 L N -0.367 120.860 121.223 0.007 0.000 3.034 672 L HA 0.270 4.607 4.340 -0.004 0.000 0.245 672 L C 1.180 178.161 176.870 0.185 0.000 1.295 672 L CA 0.437 55.361 54.840 0.139 0.000 1.068 672 L CB -0.317 41.674 42.059 -0.113 0.000 1.426 672 L HN 0.278 nan 8.230 nan 0.000 0.531 673 S N -3.086 112.646 115.700 0.054 0.000 2.559 673 S HA 0.229 4.696 4.470 -0.004 0.000 0.226 673 S C 0.437 175.067 174.600 0.049 0.000 1.000 673 S CA -0.407 57.784 58.200 -0.015 0.000 0.948 673 S CB 0.591 63.662 63.200 -0.216 0.000 0.870 673 S HN 0.202 nan 8.310 nan 0.000 0.497 674 S N 0.498 116.257 115.700 0.098 0.000 2.562 674 S HA 0.625 5.093 4.470 -0.004 0.000 0.274 674 S C -1.011 173.728 174.600 0.231 0.000 1.160 674 S CA -0.245 58.040 58.200 0.141 0.000 0.933 674 S CB 1.317 64.610 63.200 0.156 0.000 1.100 674 S HN 1.020 nan 8.310 nan 0.000 0.468 675 V N 1.768 121.769 119.914 0.145 0.000 3.181 675 V HA 0.862 4.979 4.120 -0.004 0.000 0.308 675 V C -3.104 173.109 176.094 0.197 0.000 1.214 675 V CA -2.773 59.561 62.300 0.056 0.000 1.053 675 V CB 1.450 33.097 31.823 -0.292 0.000 1.069 675 V HN 0.617 nan 8.190 nan 0.000 0.441 676 P HA 0.387 nan 4.420 nan 0.000 0.275 676 P C 0.766 178.080 177.300 0.023 0.000 1.227 676 P CA 0.527 63.706 63.100 0.132 0.000 0.781 676 P CB 0.876 32.631 31.700 0.093 0.000 0.906 677 K N 3.712 124.118 120.400 0.011 0.000 2.015 677 K HA -0.257 4.061 4.320 -0.004 0.000 0.216 677 K C 1.373 177.960 176.600 -0.020 0.000 1.052 677 K CA 2.651 58.928 56.287 -0.017 0.000 0.937 677 K CB -2.194 30.293 32.500 -0.021 0.000 0.719 677 K HN 0.741 nan 8.250 nan 0.000 0.446 678 D N -0.499 119.894 120.400 -0.012 0.000 2.303 678 D HA 0.005 4.642 4.640 -0.004 0.000 0.190 678 D C 1.243 177.526 176.300 -0.027 0.000 1.011 678 D CA 2.150 56.141 54.000 -0.015 0.000 0.860 678 D CB -0.929 39.866 40.800 -0.008 0.000 0.961 678 D HN 1.164 nan 8.370 nan 0.000 0.453 679 G N -1.143 107.634 108.800 -0.039 0.000 2.350 679 G HA2 0.300 4.257 3.960 -0.004 0.000 0.282 679 G HA3 0.300 4.257 3.960 -0.004 0.000 0.282 679 G C -1.845 172.998 174.900 -0.094 0.000 1.314 679 G CA -0.436 44.621 45.100 -0.071 0.000 0.915 679 G HN 0.269 nan 8.290 nan 0.000 0.499 680 L N 0.423 121.571 121.223 -0.125 0.000 2.325 680 L HA 0.477 4.815 4.340 -0.004 0.000 0.278 680 L C 1.439 178.277 176.870 -0.054 0.000 1.023 680 L CA -0.817 53.949 54.840 -0.122 0.000 0.811 680 L CB 1.799 43.734 42.059 -0.207 0.000 1.249 680 L HN 0.665 nan 8.230 nan 0.000 0.431 681 K N 0.805 121.192 120.400 -0.023 0.000 2.633 681 K HA -0.036 4.281 4.320 -0.004 0.000 0.193 681 K C 0.036 176.616 176.600 -0.033 0.000 1.033 681 K CA 0.516 56.794 56.287 -0.016 0.000 0.980 681 K CB -0.162 32.367 32.500 0.048 0.000 0.800 681 K HN 0.623 nan 8.250 nan 0.000 0.493 682 S N -1.452 114.245 115.700 -0.004 0.000 2.645 682 S HA 0.089 4.556 4.470 -0.004 0.000 0.168 682 S C 0.373 175.010 174.600 0.061 0.000 0.988 682 S CA -0.757 57.452 58.200 0.014 0.000 1.132 682 S CB 0.709 63.924 63.200 0.024 0.000 1.691 682 S HN 0.018 nan 8.310 nan 0.000 0.457 683 Q N 2.189 122.012 119.800 0.038 0.000 2.124 683 Q HA -0.050 4.288 4.340 -0.004 0.000 0.202 683 Q C 2.217 178.293 176.000 0.128 0.000 0.977 683 Q CA 2.574 58.422 55.803 0.076 0.000 0.850 683 Q CB -0.657 28.090 28.738 0.014 0.000 0.901 683 Q HN 0.859 nan 8.270 nan 0.000 0.429 684 E N 0.304 120.548 120.200 0.072 0.000 2.065 684 E HA -0.246 4.101 4.350 -0.004 0.000 0.201 684 E C 1.736 178.381 176.600 0.075 0.000 1.016 684 E CA 1.699 58.136 56.400 0.061 0.000 0.818 684 E CB -1.209 28.509 29.700 0.030 0.000 0.749 684 E HN 0.379 nan 8.360 nan 0.000 0.453 685 L N -0.818 120.453 121.223 0.079 0.000 2.072 685 L HA 0.106 4.444 4.340 -0.004 0.000 0.205 685 L C 2.432 179.366 176.870 0.107 0.000 1.079 685 L CA 2.168 57.051 54.840 0.072 0.000 0.752 685 L CB -0.689 41.403 42.059 0.054 0.000 0.906 685 L HN 0.491 nan 8.230 nan 0.000 0.436 686 F N 0.660 120.623 119.950 0.021 0.000 2.065 686 F HA -0.306 4.219 4.527 -0.004 0.000 0.298 686 F C 2.178 178.006 175.800 0.048 0.000 1.112 686 F CA 2.309 60.332 58.000 0.039 0.000 1.212 686 F CB -0.389 38.628 39.000 0.030 0.000 0.975 686 F HN 0.202 nan 8.300 nan 0.000 0.476 687 D N 0.057 120.585 120.400 0.213 0.000 2.219 687 D HA -0.136 4.502 4.640 -0.004 0.000 0.205 687 D C 2.048 178.339 176.300 -0.015 0.000 0.970 687 D CA 1.306 55.368 54.000 0.103 0.000 0.851 687 D CB -0.268 40.645 40.800 0.188 0.000 0.943 687 D HN 0.569 nan 8.370 nan 0.000 0.488 688 E N -0.035 120.161 120.200 -0.007 0.000 2.230 688 E HA 0.013 4.361 4.350 -0.004 0.000 0.192 688 E C 2.193 178.761 176.600 -0.054 0.000 0.987 688 E CA 0.079 56.466 56.400 -0.021 0.000 0.841 688 E CB 0.316 30.014 29.700 -0.005 0.000 0.783 688 E HN 0.276 nan 8.360 nan 0.000 0.481 689 I N 0.839 121.362 120.570 -0.079 0.000 2.163 689 I HA -0.240 3.928 4.170 -0.004 0.000 0.240 689 I C 2.669 178.774 176.117 -0.020 0.000 1.081 689 I CA 0.929 62.200 61.300 -0.048 0.000 1.353 689 I CB -0.166 37.803 38.000 -0.050 0.000 1.054 689 I HN -0.004 nan 8.210 nan 0.000 0.407 690 R N 0.544 120.918 120.500 -0.210 0.000 2.159 690 R HA -0.243 4.095 4.340 -0.004 0.000 0.237 690 R C 2.248 178.554 176.300 0.011 0.000 1.131 690 R CA 1.629 57.639 56.100 -0.149 0.000 0.982 690 R CB -0.146 29.945 30.300 -0.348 0.000 0.868 690 R HN 0.195 nan 8.270 nan 0.000 0.453 691 M N 0.118 119.708 119.600 -0.017 0.000 2.099 691 M HA -0.130 4.347 4.480 -0.004 0.000 0.262 691 M C 2.206 178.486 176.300 -0.034 0.000 1.067 691 M CA 2.353 57.656 55.300 0.004 0.000 1.124 691 M CB -0.236 32.359 32.600 -0.009 0.000 1.353 691 M HN 0.278 nan 8.290 nan 0.000 0.410 692 T N -2.121 112.362 114.554 -0.119 0.000 2.915 692 T HA -0.158 4.190 4.350 -0.004 0.000 0.269 692 T C 1.464 175.951 174.700 -0.356 0.000 1.071 692 T CA 1.285 63.232 62.100 -0.255 0.000 1.132 692 T CB -0.839 67.819 68.868 -0.350 0.000 0.878 692 T HN 0.460 nan 8.240 nan 0.000 0.479 693 Y N 0.536 120.804 120.300 -0.055 0.000 2.519 693 Y HA 0.412 4.960 4.550 -0.004 0.000 0.287 693 Y C 2.146 178.031 175.900 -0.024 0.000 1.128 693 Y CA -0.578 57.491 58.100 -0.052 0.000 1.282 693 Y CB -0.397 38.020 38.460 -0.072 0.000 1.027 693 Y HN 0.225 nan 8.280 nan 0.000 0.551 694 I N 0.668 121.307 120.570 0.115 0.000 2.202 694 I HA -0.309 3.858 4.170 -0.004 0.000 0.242 694 I C 2.389 178.546 176.117 0.065 0.000 1.091 694 I CA 1.723 63.101 61.300 0.130 0.000 1.368 694 I CB -0.243 37.861 38.000 0.173 0.000 1.058 694 I HN 0.194 nan 8.210 nan 0.000 0.410 695 K N 0.576 120.958 120.400 -0.030 0.000 2.167 695 K HA -0.151 4.167 4.320 -0.004 0.000 0.203 695 K C 1.905 178.456 176.600 -0.081 0.000 1.052 695 K CA 1.157 57.384 56.287 -0.100 0.000 0.956 695 K CB -0.178 32.261 32.500 -0.102 0.000 0.735 695 K HN 0.021 nan 8.250 nan 0.000 0.451 696 E N 1.233 121.391 120.200 -0.070 0.000 2.110 696 E HA -0.153 4.195 4.350 -0.004 0.000 0.193 696 E C 1.807 178.400 176.600 -0.011 0.000 0.988 696 E CA 0.734 57.101 56.400 -0.055 0.000 0.804 696 E CB -0.197 29.461 29.700 -0.071 0.000 0.745 696 E HN 0.327 nan 8.360 nan 0.000 0.458 697 L N -0.233 121.000 121.223 0.016 0.000 2.017 697 L HA -0.001 4.337 4.340 -0.004 0.000 0.208 697 L C 2.172 179.050 176.870 0.013 0.000 1.073 697 L CA 2.327 57.178 54.840 0.018 0.000 0.745 697 L CB -1.095 40.977 42.059 0.021 0.000 0.894 697 L HN 0.247 nan 8.230 nan 0.000 0.432 698 G N -0.792 107.992 108.800 -0.026 0.000 2.440 698 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.218 698 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.218 698 G C 1.680 176.532 174.900 -0.081 0.000 1.154 698 G CA 1.002 46.017 45.100 -0.142 0.000 0.767 698 G HN 0.433 nan 8.290 nan 0.000 0.552 699 K N 0.563 120.929 120.400 -0.056 0.000 2.148 699 K HA 0.118 4.435 4.320 -0.004 0.000 0.204 699 K C 2.863 179.459 176.600 -0.007 0.000 1.050 699 K CA 0.849 57.120 56.287 -0.027 0.000 0.942 699 K CB -0.159 32.323 32.500 -0.030 0.000 0.724 699 K HN 0.276 nan 8.250 nan 0.000 0.446 700 A N 1.047 123.864 122.820 -0.004 0.000 2.015 700 A HA -0.090 4.228 4.320 -0.004 0.000 0.219 700 A C 2.013 179.612 177.584 0.025 0.000 1.163 700 A CA 1.137 53.180 52.037 0.010 0.000 0.646 700 A CB -0.390 18.612 19.000 0.003 0.000 0.806 700 A HN 0.152 nan 8.150 nan 0.000 0.448 701 I N -1.045 119.538 120.570 0.022 0.000 2.296 701 I HA -0.110 4.058 4.170 -0.004 0.000 0.242 701 I C 2.185 178.327 176.117 0.042 0.000 1.087 701 I CA 0.633 61.955 61.300 0.037 0.000 1.393 701 I CB -0.222 37.801 38.000 0.039 0.000 1.093 701 I HN 0.084 nan 8.210 nan 0.000 0.421 702 V N 1.396 121.328 119.914 0.030 0.000 2.568 702 V HA -0.266 3.852 4.120 -0.004 0.000 0.253 702 V C 2.283 178.401 176.094 0.040 0.000 1.072 702 V CA 2.171 64.498 62.300 0.045 0.000 1.084 702 V CB -1.349 30.500 31.823 0.042 0.000 0.676 702 V HN 0.555 nan 8.190 nan 0.000 0.469 703 K N -0.087 120.333 120.400 0.032 0.000 2.708 703 K HA 0.499 4.816 4.320 -0.004 0.000 0.219 703 K C 1.567 178.192 176.600 0.041 0.000 1.068 703 K CA 0.697 57.004 56.287 0.033 0.000 1.212 703 K CB -0.728 31.788 32.500 0.027 0.000 0.978 703 K HN 0.602 nan 8.250 nan 0.000 0.475 704 R N -0.206 120.322 120.500 0.047 0.000 2.191 704 R HA 0.511 4.849 4.340 -0.004 0.000 0.187 704 R C 1.719 178.048 176.300 0.049 0.000 1.078 704 R CA 1.041 57.172 56.100 0.052 0.000 1.139 704 R CB -0.807 29.529 30.300 0.060 0.000 1.120 704 R HN 0.738 nan 8.270 nan 0.000 0.536 710 Q N 1.434 121.306 119.800 0.120 0.000 2.437 710 Q HA 0.153 4.491 4.340 -0.004 0.000 0.210 710 Q C 1.082 177.191 176.000 0.182 0.000 0.972 710 Q CA 0.806 56.693 55.803 0.140 0.000 0.903 710 Q CB -0.778 28.012 28.738 0.085 0.000 0.967 710 Q HN 0.422 nan 8.270 nan 0.000 0.486 711 N N -0.396 118.420 118.700 0.193 0.000 2.520 711 N HA -0.124 4.614 4.740 -0.004 0.000 0.185 711 N C 0.963 176.627 175.510 0.257 0.000 1.068 711 N CA 0.377 53.542 53.050 0.192 0.000 0.911 711 N CB -0.143 38.434 38.487 0.150 0.000 0.961 711 N HN 0.387 nan 8.380 nan 0.000 0.446 712 W N 1.466 122.816 121.300 0.084 0.000 2.425 712 W HA -0.196 4.462 4.660 -0.004 0.000 0.277 712 W C 2.252 178.909 176.519 0.229 0.000 1.231 712 W CA 1.671 59.093 57.345 0.128 0.000 1.248 712 W CB -0.043 29.452 29.460 0.058 0.000 1.117 712 W HN 0.281 nan 8.180 nan 0.000 0.568 713 Q N 0.470 120.484 119.800 0.355 0.000 2.230 713 Q HA -0.183 4.155 4.340 -0.004 0.000 0.202 713 Q C 1.845 178.008 176.000 0.272 0.000 0.963 713 Q CA 1.585 57.549 55.803 0.268 0.000 0.866 713 Q CB -0.838 27.991 28.738 0.153 0.000 0.931 713 Q HN 0.402 nan 8.270 nan 0.000 0.452 714 R N -1.664 118.965 120.500 0.216 0.000 2.093 714 R HA 0.045 4.382 4.340 -0.004 0.000 0.224 714 R C 2.031 178.403 176.300 0.121 0.000 1.101 714 R CA 1.016 57.207 56.100 0.153 0.000 0.979 714 R CB -0.296 30.073 30.300 0.115 0.000 0.877 714 R HN 0.546 nan 8.270 nan 0.000 0.441 715 F N 0.700 120.628 119.950 -0.035 0.000 2.154 715 F HA -0.292 4.233 4.527 -0.004 0.000 0.301 715 F C 1.902 177.664 175.800 -0.063 0.000 1.087 715 F CA 1.738 59.641 58.000 -0.162 0.000 1.274 715 F CB -0.423 38.333 39.000 -0.408 0.000 1.009 715 F HN 0.112 nan 8.300 nan 0.000 0.485 716 Y N 0.913 121.244 120.300 0.051 0.000 2.133 716 Y HA -0.173 4.375 4.550 -0.004 0.000 0.287 716 Y C 2.706 178.570 175.900 -0.060 0.000 1.134 716 Y CA 2.887 61.020 58.100 0.055 0.000 1.133 716 Y CB -1.197 37.350 38.460 0.145 0.000 0.987 716 Y HN 0.172 nan 8.280 nan 0.000 0.502 717 Q N 0.910 120.782 119.800 0.120 0.000 2.112 717 Q HA -0.163 4.175 4.340 -0.004 0.000 0.206 717 Q C 2.206 178.123 176.000 -0.139 0.000 0.987 717 Q CA 2.440 58.249 55.803 0.010 0.000 0.858 717 Q CB -1.282 27.519 28.738 0.105 0.000 0.905 717 Q HN 0.749 nan 8.270 nan 0.000 0.420 718 L N 0.622 121.750 121.223 -0.159 0.000 2.209 718 L HA -0.046 4.292 4.340 -0.004 0.000 0.207 718 L C 2.996 179.690 176.870 -0.294 0.000 1.094 718 L CA 1.576 56.309 54.840 -0.179 0.000 0.790 718 L CB -0.357 41.615 42.059 -0.145 0.000 0.932 718 L HN 0.676 nan 8.230 nan 0.000 0.447 719 T N -3.309 110.963 114.554 -0.470 0.000 2.857 719 T HA -0.134 4.214 4.350 -0.004 0.000 0.266 719 T C 1.933 176.564 174.700 -0.116 0.000 1.048 719 T CA 0.517 62.294 62.100 -0.538 0.000 1.139 719 T CB -0.139 68.154 68.868 -0.957 0.000 0.874 719 T HN 0.054 nan 8.240 nan 0.000 0.455 720 K N 0.547 120.819 120.400 -0.213 0.000 2.152 720 K HA -0.021 4.297 4.320 -0.004 0.000 0.206 720 K C 2.183 178.733 176.600 -0.085 0.000 1.048 720 K CA 0.973 57.112 56.287 -0.248 0.000 0.933 720 K CB -0.586 31.561 32.500 -0.589 0.000 0.721 720 K HN 0.341 nan 8.250 nan 0.000 0.447 721 L N 1.446 122.612 121.223 -0.094 0.000 2.027 721 L HA -0.138 4.199 4.340 -0.004 0.000 0.206 721 L C 2.051 178.908 176.870 -0.021 0.000 1.074 721 L CA 1.487 56.308 54.840 -0.032 0.000 0.745 721 L CB -0.594 41.448 42.059 -0.027 0.000 0.898 721 L HN 0.090 nan 8.230 nan 0.000 0.433 722 L N -0.534 120.650 121.223 -0.065 0.000 2.127 722 L HA -0.234 4.103 4.340 -0.004 0.000 0.211 722 L C 2.133 179.006 176.870 0.005 0.000 1.089 722 L CA 1.455 56.249 54.840 -0.076 0.000 0.757 722 L CB -0.946 41.107 42.059 -0.011 0.000 0.899 722 L HN 0.325 nan 8.230 nan 0.000 0.434 723 D N -0.442 120.039 120.400 0.135 0.000 2.183 723 D HA -0.114 4.523 4.640 -0.004 0.000 0.203 723 D C 2.321 178.727 176.300 0.177 0.000 0.969 723 D CA 1.469 55.594 54.000 0.208 0.000 0.842 723 D CB 0.027 40.986 40.800 0.265 0.000 0.957 723 D HN 0.308 nan 8.370 nan 0.000 0.484 724 S N -0.544 115.227 115.700 0.118 0.000 2.561 724 S HA -0.017 4.451 4.470 -0.004 0.000 0.225 724 S C 1.787 176.467 174.600 0.133 0.000 0.977 724 S CA 0.167 58.450 58.200 0.140 0.000 0.926 724 S CB -0.084 63.224 63.200 0.179 0.000 0.769 724 S HN 0.007 nan 8.310 nan 0.000 0.533 725 M N 1.820 121.454 119.600 0.056 0.000 2.229 725 M HA -0.021 4.457 4.480 -0.004 0.000 0.264 725 M C 1.957 178.232 176.300 -0.042 0.000 1.063 725 M CA 1.328 56.627 55.300 -0.002 0.000 1.114 725 M CB -1.572 31.005 32.600 -0.038 0.000 1.387 725 M HN 0.442 nan 8.290 nan 0.000 0.420 726 H N -0.247 118.940 119.070 0.195 0.000 2.319 726 H HA -0.156 4.397 4.556 -0.004 0.000 0.299 726 H C 2.072 177.406 175.328 0.010 0.000 1.092 726 H CA 1.738 57.901 56.048 0.192 0.000 1.302 726 H CB -0.309 29.563 29.762 0.184 0.000 1.373 726 H HN 0.510 nan 8.280 nan 0.000 0.497 727 E N 0.443 120.727 120.200 0.139 0.000 2.047 727 E HA -0.109 4.239 4.350 -0.004 0.000 0.191 727 E C 2.395 178.969 176.600 -0.043 0.000 0.987 727 E CA 1.031 57.458 56.400 0.045 0.000 0.799 727 E CB 0.249 29.975 29.700 0.042 0.000 0.752 727 E HN 0.112 nan 8.360 nan 0.000 0.449 728 V N 0.638 120.533 119.914 -0.032 0.000 2.287 728 V HA -0.247 3.871 4.120 -0.004 0.000 0.248 728 V C 2.418 178.376 176.094 -0.227 0.000 1.053 728 V CA 1.447 63.703 62.300 -0.074 0.000 1.027 728 V CB -0.474 31.387 31.823 0.064 0.000 0.646 728 V HN 0.185 nan 8.190 nan 0.000 0.447 729 V N 0.288 120.005 119.914 -0.329 0.000 2.594 729 V HA -0.219 3.898 4.120 -0.004 0.000 0.253 729 V C 2.959 178.826 176.094 -0.377 0.000 1.069 729 V CA 2.163 64.146 62.300 -0.529 0.000 1.082 729 V CB -1.214 29.904 31.823 -1.174 0.000 0.680 729 V HN 0.779 nan 8.190 nan 0.000 0.469 730 E N 0.393 120.479 120.200 -0.191 0.000 2.051 730 E HA -0.289 4.059 4.350 -0.004 0.000 0.192 730 E C 1.980 178.488 176.600 -0.153 0.000 0.991 730 E CA 1.672 58.045 56.400 -0.044 0.000 0.799 730 E CB -0.793 28.936 29.700 0.049 0.000 0.748 730 E HN 0.680 nan 8.360 nan 0.000 0.449 731 N N -0.025 118.529 118.700 -0.244 0.000 2.166 731 N HA -0.055 4.682 4.740 -0.004 0.000 0.186 731 N C 2.010 177.350 175.510 -0.282 0.000 1.019 731 N CA 1.450 54.309 53.050 -0.319 0.000 0.856 731 N CB -0.086 37.989 38.487 -0.687 0.000 0.993 731 N HN 0.433 nan 8.380 nan 0.000 0.426 732 L N 0.461 121.492 121.223 -0.319 0.000 2.179 732 L HA -0.026 4.312 4.340 -0.004 0.000 0.208 732 L C 2.321 179.004 176.870 -0.311 0.000 1.096 732 L CA 0.413 55.096 54.840 -0.262 0.000 0.779 732 L CB -0.296 41.598 42.059 -0.276 0.000 0.922 732 L HN 0.100 nan 8.230 nan 0.000 0.443 733 L N -0.171 120.746 121.223 -0.510 0.000 2.005 733 L HA -0.178 4.160 4.340 -0.004 0.000 0.207 733 L C 2.352 178.599 176.870 -1.038 0.000 1.072 733 L CA 1.247 55.535 54.840 -0.920 0.000 0.744 733 L CB -0.474 40.878 42.059 -1.177 0.000 0.895 733 L HN 0.371 nan 8.230 nan 0.000 0.433 734 N N -1.024 117.354 118.700 -0.537 0.000 2.309 734 N HA -0.214 4.524 4.740 -0.004 0.000 0.182 734 N C 1.769 177.255 175.510 -0.040 0.000 1.018 734 N CA 1.019 53.949 53.050 -0.201 0.000 0.876 734 N CB -0.091 38.422 38.487 0.043 0.000 0.972 734 N HN 0.311 nan 8.380 nan 0.000 0.434 735 Y N 1.546 121.753 120.300 -0.156 0.000 2.145 735 Y HA -0.215 4.332 4.550 -0.004 0.000 0.286 735 Y C 2.793 178.694 175.900 0.002 0.000 1.145 735 Y CA 1.181 59.249 58.100 -0.052 0.000 1.148 735 Y CB -0.725 37.696 38.460 -0.065 0.000 0.981 735 Y HN 0.087 nan 8.280 nan 0.000 0.507 736 C N 0.004 119.316 119.300 0.019 0.000 2.422 736 C HA -0.164 4.294 4.460 -0.004 0.000 0.279 736 C C 2.581 177.692 174.990 0.201 0.000 1.305 736 C CA 0.968 60.040 59.018 0.090 0.000 1.757 736 C CB -1.990 25.774 27.740 0.040 0.000 1.962 736 C HN 0.577 nan 8.230 nan 0.000 0.499 737 F N 1.077 121.065 119.950 0.064 0.000 2.128 737 F HA 0.005 4.529 4.527 -0.004 0.000 0.295 737 F C 2.584 178.423 175.800 0.066 0.000 1.100 737 F CA 1.324 59.367 58.000 0.073 0.000 1.260 737 F CB -1.519 37.510 39.000 0.047 0.000 1.009 737 F HN 0.310 nan 8.300 nan 0.000 0.476 738 Q N -0.290 119.628 119.800 0.198 0.000 2.096 738 Q HA -0.164 4.174 4.340 -0.004 0.000 0.204 738 Q C 2.031 178.042 176.000 0.019 0.000 0.982 738 Q CA 2.317 58.161 55.803 0.068 0.000 0.850 738 Q CB -0.561 28.177 28.738 -0.001 0.000 0.901 738 Q HN 0.332 nan 8.270 nan 0.000 0.422 739 T N 0.340 114.883 114.554 -0.017 0.000 2.915 739 T HA -0.128 4.219 4.350 -0.004 0.000 0.269 739 T C 1.211 176.074 174.700 0.272 0.000 1.071 739 T CA 0.885 63.029 62.100 0.073 0.000 1.132 739 T CB -0.206 68.700 68.868 0.064 0.000 0.878 739 T HN 0.253 nan 8.240 nan 0.000 0.479 740 F N 1.262 121.210 119.950 -0.004 0.000 2.270 740 F HA 0.300 4.824 4.527 -0.004 0.000 0.295 740 F C 1.625 177.318 175.800 -0.179 0.000 1.087 740 F CA 0.524 58.295 58.000 -0.382 0.000 1.365 740 F CB -0.240 38.336 39.000 -0.707 0.000 1.056 740 F HN 0.004 nan 8.300 nan 0.000 0.506 741 L N 0.268 121.395 121.223 -0.160 0.000 2.478 741 L HA 0.096 4.433 4.340 -0.004 0.000 0.223 741 L C 0.813 177.595 176.870 -0.146 0.000 1.140 741 L CA 0.444 55.159 54.840 -0.208 0.000 0.842 741 L CB -1.595 40.437 42.059 -0.045 0.000 0.953 741 L HN 0.204 nan 8.230 nan 0.000 0.452 742 D N -0.034 120.319 120.400 -0.080 0.000 2.302 742 D HA 0.211 4.848 4.640 -0.004 0.000 0.248 742 D C 0.912 177.188 176.300 -0.040 0.000 1.094 742 D CA -0.307 53.671 54.000 -0.037 0.000 0.897 742 D CB 0.808 41.608 40.800 -0.001 0.000 1.200 742 D HN -0.013 nan 8.370 nan 0.000 0.429 743 K N -0.027 120.357 120.400 -0.026 0.000 2.240 743 K HA -0.010 4.308 4.320 -0.004 0.000 0.202 743 K C 2.683 179.291 176.600 0.014 0.000 1.053 743 K CA 1.615 57.891 56.287 -0.018 0.000 0.973 743 K CB -0.909 31.576 32.500 -0.025 0.000 0.924 743 K HN 0.676 nan 8.250 nan 0.000 0.477 744 T N 0.975 115.539 114.554 0.017 0.000 2.803 744 T HA -0.119 4.228 4.350 -0.004 0.000 0.269 744 T C 1.315 176.046 174.700 0.052 0.000 1.052 744 T CA 0.779 62.896 62.100 0.029 0.000 1.136 744 T CB -0.549 68.334 68.868 0.025 0.000 0.864 744 T HN 0.252 nan 8.240 nan 0.000 0.467 745 M N 1.178 120.815 119.600 0.062 0.000 2.111 745 M HA 0.705 5.183 4.480 -0.004 0.000 0.351 745 M C -0.157 176.221 176.300 0.130 0.000 1.214 745 M CA -0.642 54.717 55.300 0.099 0.000 1.120 745 M CB 0.925 33.575 32.600 0.084 0.000 1.443 745 M HN 0.076 nan 8.290 nan 0.000 0.429 746 S N 6.359 122.164 115.700 0.175 0.000 2.409 746 S HA 0.678 5.146 4.470 -0.004 0.000 0.308 746 S C -0.231 174.540 174.600 0.285 0.000 1.080 746 S CA -0.612 57.711 58.200 0.206 0.000 1.081 746 S CB 0.021 63.334 63.200 0.188 0.000 1.009 746 S HN 0.790 nan 8.310 nan 0.000 0.502 747 I N 2.149 122.833 120.570 0.190 0.000 2.533 747 I HA 0.297 4.464 4.170 -0.004 0.000 0.290 747 I C -0.834 175.295 176.117 0.020 0.000 1.056 747 I CA -0.991 60.315 61.300 0.010 0.000 1.057 747 I CB 2.201 40.129 38.000 -0.119 0.000 1.240 747 I HN 0.384 nan 8.210 nan 0.000 0.423 748 E N 5.042 125.180 120.200 -0.105 0.000 2.257 748 E HA 0.318 4.666 4.350 -0.004 0.000 0.278 748 E C -1.297 175.222 176.600 -0.136 0.000 1.049 748 E CA 0.278 56.671 56.400 -0.012 0.000 0.876 748 E CB 0.373 30.056 29.700 -0.029 0.000 1.035 748 E HN 0.186 nan 8.360 nan 0.000 0.419 749 F N 4.884 124.889 119.950 0.091 0.000 2.427 749 F HA 0.341 4.866 4.527 -0.004 0.000 0.346 749 F C -1.636 174.191 175.800 0.045 0.000 1.120 749 F CA -2.433 55.618 58.000 0.086 0.000 1.033 749 F CB 1.093 40.207 39.000 0.190 0.000 1.126 749 F HN 0.337 nan 8.300 nan 0.000 0.462 750 P HA 0.026 nan 4.420 nan 0.000 0.272 750 P C 0.669 178.009 177.300 0.066 0.000 1.230 750 P CA -0.158 62.984 63.100 0.070 0.000 0.788 750 P CB 0.981 32.693 31.700 0.021 0.000 0.949 751 E N 0.599 120.824 120.200 0.041 0.000 2.086 751 E HA -0.249 4.099 4.350 -0.004 0.000 0.205 751 E C 1.701 178.286 176.600 -0.025 0.000 1.027 751 E CA 1.589 58.001 56.400 0.020 0.000 0.830 751 E CB -0.149 29.559 29.700 0.014 0.000 0.751 751 E HN 0.242 nan 8.360 nan 0.000 0.456 752 M N 0.257 119.830 119.600 -0.044 0.000 2.065 752 M HA -0.194 4.283 4.480 -0.004 0.000 0.259 752 M C 2.509 178.695 176.300 -0.190 0.000 1.071 752 M CA 1.473 56.712 55.300 -0.102 0.000 1.109 752 M CB -0.887 31.657 32.600 -0.093 0.000 1.313 752 M HN 0.262 nan 8.290 nan 0.000 0.408 753 L N -0.640 120.479 121.223 -0.174 0.000 2.046 753 L HA -0.181 4.157 4.340 -0.004 0.000 0.208 753 L C 2.653 179.353 176.870 -0.282 0.000 1.077 753 L CA 1.105 55.791 54.840 -0.256 0.000 0.747 753 L CB -0.919 41.123 42.059 -0.029 0.000 0.896 753 L HN 0.298 nan 8.230 nan 0.000 0.432 754 A N 0.384 123.117 122.820 -0.145 0.000 1.892 754 A HA -0.299 4.018 4.320 -0.004 0.000 0.218 754 A C 2.400 179.824 177.584 -0.267 0.000 1.188 754 A CA 2.500 54.410 52.037 -0.210 0.000 0.631 754 A CB -0.919 18.118 19.000 0.061 0.000 0.822 754 A HN 0.463 nan 8.150 nan 0.000 0.447 755 E N -0.209 119.889 120.200 -0.170 0.000 2.072 755 E HA -0.014 4.334 4.350 -0.004 0.000 0.190 755 E C 1.930 178.423 176.600 -0.178 0.000 0.982 755 E CA 1.115 57.435 56.400 -0.134 0.000 0.803 755 E CB -0.647 29.000 29.700 -0.087 0.000 0.755 755 E HN 0.655 nan 8.360 nan 0.000 0.453 756 I N -0.093 120.325 120.570 -0.254 0.000 2.163 756 I HA -0.179 3.988 4.170 -0.004 0.000 0.240 756 I C 2.734 178.729 176.117 -0.203 0.000 1.081 756 I CA 1.245 62.386 61.300 -0.266 0.000 1.353 756 I CB -0.311 37.368 38.000 -0.534 0.000 1.054 756 I HN 0.254 nan 8.210 nan 0.000 0.407 757 I N 0.628 121.016 120.570 -0.305 0.000 2.068 757 I HA -0.402 3.766 4.170 -0.004 0.000 0.238 757 I C 2.525 178.485 176.117 -0.261 0.000 1.046 757 I CA 2.115 63.292 61.300 -0.205 0.000 1.306 757 I CB -0.792 36.887 38.000 -0.535 0.000 1.023 757 I HN 0.250 nan 8.210 nan 0.000 0.399 758 T N 0.613 114.971 114.554 -0.327 0.000 2.718 758 T HA -0.267 4.081 4.350 -0.004 0.000 0.266 758 T C 1.694 176.337 174.700 -0.095 0.000 1.033 758 T CA 1.915 63.930 62.100 -0.142 0.000 1.151 758 T CB -0.420 68.411 68.868 -0.060 0.000 0.853 758 T HN 0.353 nan 8.240 nan 0.000 0.466 759 N N 0.213 118.872 118.700 -0.068 0.000 2.290 759 N HA -0.043 4.695 4.740 -0.004 0.000 0.179 759 N C 2.660 178.202 175.510 0.053 0.000 1.016 759 N CA 1.239 54.287 53.050 -0.003 0.000 0.871 759 N CB -0.259 38.234 38.487 0.010 0.000 0.987 759 N HN 0.665 nan 8.380 nan 0.000 0.431 760 Q N 1.726 121.577 119.800 0.084 0.000 1.993 760 Q HA -0.047 4.291 4.340 -0.004 0.000 0.202 760 Q C 2.185 178.215 176.000 0.050 0.000 0.984 760 Q CA 1.262 57.182 55.803 0.196 0.000 0.837 760 Q CB -1.045 27.922 28.738 0.381 0.000 0.902 760 Q HN 0.369 nan 8.270 nan 0.000 0.423 761 I N 0.919 121.317 120.570 -0.287 0.000 2.130 761 I HA -0.331 3.837 4.170 -0.004 0.000 0.241 761 I C -0.300 175.762 176.117 -0.091 0.000 1.023 761 I CA 2.355 63.379 61.300 -0.460 0.000 1.293 761 I CB -1.236 36.413 38.000 -0.584 0.000 1.001 761 I HN 0.368 nan 8.210 nan 0.000 0.407 762 P HA -0.167 nan 4.420 nan 0.000 0.213 762 P C 1.383 178.715 177.300 0.053 0.000 1.170 762 P CA 1.605 64.711 63.100 0.009 0.000 0.898 762 P CB -0.124 31.582 31.700 0.010 0.000 0.787 763 K N -1.326 119.131 120.400 0.096 0.000 2.097 763 K HA -0.193 4.124 4.320 -0.004 0.000 0.206 763 K C 2.329 178.979 176.600 0.084 0.000 1.049 763 K CA 1.385 57.748 56.287 0.127 0.000 0.933 763 K CB -0.876 31.781 32.500 0.262 0.000 0.717 763 K HN 0.173 nan 8.250 nan 0.000 0.442 764 Y N 2.982 123.284 120.300 0.004 0.000 2.315 764 Y HA -0.207 4.341 4.550 -0.004 0.000 0.288 764 Y C 1.075 176.981 175.900 0.010 0.000 1.154 764 Y CA 0.585 58.694 58.100 0.013 0.000 1.229 764 Y CB -0.026 38.550 38.460 0.193 0.000 0.980 764 Y HN 0.019 nan 8.280 nan 0.000 0.540 765 S N 1.049 116.733 115.700 -0.027 0.000 2.550 765 S HA -0.035 4.433 4.470 -0.004 0.000 0.285 765 S C 0.211 174.710 174.600 -0.169 0.000 1.326 765 S CA -0.184 57.961 58.200 -0.091 0.000 1.037 765 S CB -0.312 62.873 63.200 -0.025 0.000 0.838 765 S HN 0.697 nan 8.310 nan 0.000 0.519 766 N N 0.845 119.451 118.700 -0.157 0.000 2.412 766 N HA 0.467 5.205 4.740 -0.004 0.000 0.254 766 N C 1.331 176.785 175.510 -0.093 0.000 1.232 766 N CA 0.230 53.197 53.050 -0.139 0.000 0.880 766 N CB -0.639 37.787 38.487 -0.103 0.000 1.076 766 N HN 1.892 nan 8.380 nan 0.000 0.458 767 G N 0.414 109.161 108.800 -0.089 0.000 3.141 767 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.205 767 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.205 767 G C 0.874 175.741 174.900 -0.054 0.000 1.924 767 G CA 0.740 45.805 45.100 -0.059 0.000 1.573 767 G HN 0.886 nan 8.290 nan 0.000 0.591 768 N N 1.331 120.005 118.700 -0.043 0.000 2.515 768 N HA 0.112 4.849 4.740 -0.004 0.000 0.185 768 N C 0.801 176.307 175.510 -0.006 0.000 1.109 768 N CA 0.959 54.003 53.050 -0.010 0.000 0.903 768 N CB 1.161 39.661 38.487 0.021 0.000 0.969 768 N HN 0.617 nan 8.380 nan 0.000 0.450 769 I N 0.972 121.493 120.570 -0.081 0.000 2.382 769 I HA 0.164 4.332 4.170 -0.004 0.000 0.285 769 I C -0.631 175.404 176.117 -0.137 0.000 1.007 769 I CA -0.741 60.468 61.300 -0.151 0.000 1.142 769 I CB 1.260 39.048 38.000 -0.354 0.000 1.289 769 I HN -0.201 nan 8.210 nan 0.000 0.453 770 K N 7.597 127.952 120.400 -0.075 0.000 2.172 770 K HA 0.414 4.731 4.320 -0.004 0.000 0.276 770 K C -0.903 175.627 176.600 -0.117 0.000 1.013 770 K CA -0.616 55.617 56.287 -0.090 0.000 0.913 770 K CB 0.956 33.420 32.500 -0.060 0.000 1.055 770 K HN 0.509 nan 8.250 nan 0.000 0.461 771 K N 4.920 125.203 120.400 -0.195 0.000 2.293 771 K HA 0.287 4.605 4.320 -0.004 0.000 0.267 771 K C -0.506 175.928 176.600 -0.277 0.000 1.010 771 K CA -0.518 55.566 56.287 -0.339 0.000 0.875 771 K CB 1.132 33.234 32.500 -0.662 0.000 1.106 771 K HN 0.465 nan 8.250 nan 0.000 0.450 772 L N 4.283 125.414 121.223 -0.154 0.000 2.439 772 L HA 0.323 4.661 4.340 -0.004 0.000 0.269 772 L C -0.117 176.639 176.870 -0.190 0.000 1.179 772 L CA -0.277 54.477 54.840 -0.144 0.000 0.828 772 L CB 0.173 42.169 42.059 -0.106 0.000 1.106 772 L HN 0.414 nan 8.230 nan 0.000 0.467 773 L N 1.287 122.352 121.223 -0.263 0.000 2.371 773 L HA 0.342 4.680 4.340 -0.004 0.000 0.262 773 L C -0.231 176.400 176.870 -0.398 0.000 1.006 773 L CA -0.385 54.308 54.840 -0.244 0.000 0.818 773 L CB 2.356 44.368 42.059 -0.078 0.000 1.354 773 L HN 0.398 nan 8.230 nan 0.000 0.415 774 F N -0.879 119.013 119.950 -0.097 0.000 2.656 774 F HA 0.208 4.733 4.527 -0.004 0.000 0.291 774 F C 0.971 176.404 175.800 -0.612 0.000 1.122 774 F CA -0.005 57.781 58.000 -0.357 0.000 1.427 774 F CB 0.235 38.929 39.000 -0.509 0.000 1.125 774 F HN 0.336 nan 8.300 nan 0.000 0.583 775 H N -1.198 117.966 119.070 0.157 0.000 2.908 775 H HA 0.631 5.185 4.556 -0.004 0.000 0.350 775 H C -0.796 174.581 175.328 0.081 0.000 1.217 775 H CA -0.834 55.289 56.048 0.125 0.000 1.168 775 H CB 1.303 31.130 29.762 0.108 0.000 1.891 775 H HN -0.102 nan 8.280 nan 0.000 0.566 776 Q N 0.000 119.925 119.800 0.209 0.000 2.315 776 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 776 Q CA 0.000 55.874 55.803 0.118 0.000 1.022 776 Q CB 0.000 28.791 28.738 0.088 0.000 1.108 776 Q HN 0.000 nan 8.270 nan 0.000 0.481