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 2r6o_1_B DATA FIRST_RESID 489 DATA SEQUENCE LTLDTRLRQA LERNELVLHY QPIVELASGR IVGGEALVRW EDXXXXXXXX DATA SEQUENCE XXXXXXXXDT GLIVALSDWV LEACCTQLRA WQQQGRAADD LTLSVNISTR DATA SEQUENCE QFEGEHLTRA VDRALARSGL RPDCLELEIT ENVXLVXTDE VRTCLDALRA DATA SEQUENCE RGVRLALDDF GTGYSSLSYL SQLPFHGLKI DQSFVRKIPA HPSETQIVTT DATA SEQUENCE ILALARGLGX EVVAEGIETA QQYAFLRDRG CEFGQGNLXS TPQAADAFAS DATA SEQUENCE LLDRQKAS 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 489 L HA 0.000 nan 4.340 nan 0.000 0.249 489 L C 0.000 176.838 176.870 -0.054 0.000 1.165 489 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 489 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 490 T N -0.737 113.784 114.554 -0.055 0.000 2.904 490 T HA 0.415 4.764 4.350 -0.002 0.000 0.267 490 T C 2.232 176.874 174.700 -0.096 0.000 1.059 490 T CA 3.591 65.651 62.100 -0.066 0.000 1.137 490 T CB -0.581 68.255 68.868 -0.054 0.000 0.879 490 T HN 1.768 nan 8.240 nan 0.000 0.467 491 L N 1.371 122.538 121.223 -0.094 0.000 2.027 491 L HA 0.264 4.603 4.340 -0.002 0.000 0.206 491 L C 2.633 179.418 176.870 -0.142 0.000 1.074 491 L CA 2.672 57.438 54.840 -0.124 0.000 0.745 491 L CB -1.923 40.079 42.059 -0.095 0.000 0.898 491 L HN 0.680 nan 8.230 nan 0.000 0.433 492 D N -1.095 119.242 120.400 -0.105 0.000 2.144 492 D HA -0.097 4.542 4.640 -0.002 0.000 0.199 492 D C 2.304 178.535 176.300 -0.114 0.000 0.984 492 D CA 3.030 56.971 54.000 -0.099 0.000 0.834 492 D CB -1.181 39.578 40.800 -0.068 0.000 0.955 492 D HN 0.803 nan 8.370 nan 0.000 0.465 493 T N -0.405 114.085 114.554 -0.107 0.000 2.684 493 T HA 0.016 4.365 4.350 -0.002 0.000 0.267 493 T C 2.485 177.097 174.700 -0.146 0.000 1.036 493 T CA 3.618 65.655 62.100 -0.105 0.000 1.148 493 T CB -0.866 67.952 68.868 -0.084 0.000 0.863 493 T HN 0.649 nan 8.240 nan 0.000 0.436 494 R N 0.236 120.614 120.500 -0.203 0.000 2.081 494 R HA 0.253 4.592 4.340 -0.002 0.000 0.235 494 R C 2.501 178.570 176.300 -0.385 0.000 1.131 494 R CA 1.753 57.661 56.100 -0.319 0.000 0.960 494 R CB -1.476 28.556 30.300 -0.446 0.000 0.856 494 R HN 0.547 nan 8.270 nan 0.000 0.436 495 L N 0.711 121.733 121.223 -0.336 0.000 2.046 495 L HA -0.058 4.280 4.340 -0.002 0.000 0.208 495 L C 2.606 179.357 176.870 -0.199 0.000 1.077 495 L CA 2.459 57.126 54.840 -0.287 0.000 0.747 495 L CB -0.608 41.328 42.059 -0.204 0.000 0.896 495 L HN 0.492 nan 8.230 nan 0.000 0.432 496 R N -0.923 119.485 120.500 -0.153 0.000 2.080 496 R HA -0.224 4.115 4.340 -0.002 0.000 0.236 496 R C 2.323 178.557 176.300 -0.109 0.000 1.137 496 R CA 2.162 58.194 56.100 -0.113 0.000 0.943 496 R CB -0.295 29.953 30.300 -0.088 0.000 0.846 496 R HN 0.540 nan 8.270 nan 0.000 0.431 497 Q N -0.533 119.201 119.800 -0.110 0.000 2.096 497 Q HA -0.154 4.185 4.340 -0.002 0.000 0.204 497 Q C 2.148 178.111 176.000 -0.061 0.000 0.982 497 Q CA 1.675 57.433 55.803 -0.075 0.000 0.850 497 Q CB -0.132 28.569 28.738 -0.061 0.000 0.901 497 Q HN 0.480 nan 8.270 nan 0.000 0.422 498 A N 0.862 123.625 122.820 -0.094 0.000 1.877 498 A HA -0.182 4.137 4.320 -0.002 0.000 0.216 498 A C 2.042 179.558 177.584 -0.114 0.000 1.186 498 A CA 1.058 53.079 52.037 -0.027 0.000 0.620 498 A CB -0.736 18.209 19.000 -0.092 0.000 0.822 498 A HN 0.329 nan 8.150 nan 0.000 0.443 499 L N -0.705 120.413 121.223 -0.176 0.000 2.046 499 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 499 L C 2.662 179.424 176.870 -0.180 0.000 1.077 499 L CA 1.924 56.623 54.840 -0.236 0.000 0.747 499 L CB -0.535 41.416 42.059 -0.181 0.000 0.896 499 L HN 0.537 nan 8.230 nan 0.000 0.432 500 E N -0.424 119.708 120.200 -0.113 0.000 2.110 500 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 500 E C 1.913 178.472 176.600 -0.068 0.000 0.988 500 E CA 0.926 57.280 56.400 -0.077 0.000 0.804 500 E CB 0.061 29.728 29.700 -0.054 0.000 0.745 500 E HN 0.425 nan 8.360 nan 0.000 0.458 501 R N 0.325 120.786 120.500 -0.064 0.000 2.334 501 R HA 0.131 4.470 4.340 -0.002 0.000 0.216 501 R C -0.010 176.257 176.300 -0.055 0.000 0.905 501 R CA -0.098 55.979 56.100 -0.039 0.000 1.064 501 R CB 0.272 30.568 30.300 -0.006 0.000 1.046 501 R HN 0.078 nan 8.270 nan 0.000 0.508 502 N N 1.982 120.612 118.700 -0.117 0.000 2.740 502 N HA -0.178 4.561 4.740 -0.002 0.000 0.248 502 N C -0.700 174.743 175.510 -0.111 0.000 1.062 502 N CA 0.938 53.893 53.050 -0.158 0.000 0.704 502 N CB -0.727 37.714 38.487 -0.077 0.000 0.968 502 N HN 0.519 nan 8.380 nan 0.000 0.547 503 E N -0.019 120.131 120.200 -0.084 0.000 2.451 503 E HA 0.196 4.545 4.350 -0.002 0.000 0.194 503 E C 0.280 176.883 176.600 0.005 0.000 1.027 503 E CA 0.118 56.511 56.400 -0.011 0.000 0.914 503 E CB 0.444 30.197 29.700 0.088 0.000 1.054 503 E HN 0.371 nan 8.360 nan 0.000 0.461 504 L N 0.584 121.720 121.223 -0.145 0.000 2.334 504 L HA 0.607 4.946 4.340 -0.002 0.000 0.272 504 L C -0.380 176.514 176.870 0.040 0.000 1.020 504 L CA -1.041 53.717 54.840 -0.137 0.000 0.812 504 L CB 1.721 43.519 42.059 -0.435 0.000 1.264 504 L HN -0.125 nan 8.230 nan 0.000 0.439 505 V N 2.857 122.911 119.914 0.232 0.000 2.971 505 V HA 0.481 4.600 4.120 -0.002 0.000 0.309 505 V C -0.815 175.457 176.094 0.297 0.000 1.130 505 V CA -0.551 61.956 62.300 0.346 0.000 0.964 505 V CB 2.578 34.527 31.823 0.210 0.000 1.029 505 V HN 0.521 nan 8.190 nan 0.000 0.427 506 L N 5.869 127.200 121.223 0.181 0.000 2.292 506 L HA 0.573 4.912 4.340 -0.002 0.000 0.284 506 L C 0.012 176.835 176.870 -0.079 0.000 1.065 506 L CA -0.393 54.369 54.840 -0.131 0.000 0.806 506 L CB 0.869 42.637 42.059 -0.486 0.000 1.175 506 L HN 0.679 nan 8.230 nan 0.000 0.431 507 H N 2.025 120.898 119.070 -0.327 0.000 2.544 507 H HA 0.450 5.005 4.556 -0.002 0.000 0.342 507 H C -1.383 173.649 175.328 -0.493 0.000 1.185 507 H CA -0.711 55.204 56.048 -0.223 0.000 1.264 507 H CB 1.982 31.731 29.762 -0.022 0.000 1.607 507 H HN 0.383 nan 8.280 nan 0.000 0.550 508 Y N 0.457 120.828 120.300 0.118 0.000 2.373 508 Y HA 0.123 4.672 4.550 -0.002 0.000 0.336 508 Y C -0.191 175.817 175.900 0.180 0.000 0.979 508 Y CA -0.799 57.299 58.100 -0.003 0.000 1.080 508 Y CB 1.732 39.923 38.460 -0.448 0.000 1.190 508 Y HN 0.484 nan 8.280 nan 0.000 0.446 509 Q N 5.392 125.369 119.800 0.295 0.000 2.303 509 Q HA 0.416 4.755 4.340 -0.002 0.000 0.257 509 Q C -2.679 173.550 176.000 0.382 0.000 0.941 509 Q CA -2.193 53.792 55.803 0.303 0.000 0.931 509 Q CB 1.225 30.079 28.738 0.193 0.000 1.215 509 Q HN 0.298 nan 8.270 nan 0.000 0.437 510 P HA -0.029 nan 4.420 nan 0.000 0.264 510 P C -0.998 176.425 177.300 0.205 0.000 1.183 510 P CA 0.681 63.975 63.100 0.324 0.000 0.763 510 P CB 0.457 32.200 31.700 0.072 0.000 0.807 511 I N 3.090 123.763 120.570 0.172 0.000 2.378 511 I HA 0.290 4.459 4.170 -0.002 0.000 0.291 511 I C -0.239 175.925 176.117 0.078 0.000 0.992 511 I CA -0.829 60.532 61.300 0.101 0.000 1.154 511 I CB 1.714 39.731 38.000 0.029 0.000 1.315 511 I HN -0.021 nan 8.210 nan 0.000 0.448 512 V N 5.435 125.429 119.914 0.134 0.000 2.581 512 V HA 0.233 4.352 4.120 -0.002 0.000 0.303 512 V C 0.076 176.340 176.094 0.283 0.000 1.041 512 V CA -0.773 61.627 62.300 0.166 0.000 0.907 512 V CB 1.958 33.890 31.823 0.182 0.000 0.994 512 V HN 0.691 nan 8.190 nan 0.000 0.442 513 E N 2.796 123.176 120.200 0.300 0.000 2.220 513 E HA 0.172 4.521 4.350 -0.002 0.000 0.272 513 E C 0.835 177.526 176.600 0.152 0.000 1.099 513 E CA -0.125 56.468 56.400 0.322 0.000 0.907 513 E CB 0.585 30.441 29.700 0.259 0.000 1.022 513 E HN 0.597 nan 8.360 nan 0.000 0.428 514 L N 3.737 124.978 121.223 0.030 0.000 2.079 514 L HA -0.236 4.103 4.340 -0.002 0.000 0.210 514 L C 2.231 179.135 176.870 0.057 0.000 1.081 514 L CA 1.337 56.123 54.840 -0.091 0.000 0.752 514 L CB -0.468 41.385 42.059 -0.343 0.000 0.896 514 L HN 0.641 nan 8.230 nan 0.000 0.433 515 A N -0.130 122.702 122.820 0.020 0.000 1.930 515 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 515 A C 2.463 180.094 177.584 0.077 0.000 1.175 515 A CA 1.929 53.992 52.037 0.043 0.000 0.627 515 A CB -0.369 18.628 19.000 -0.005 0.000 0.815 515 A HN 0.528 nan 8.150 nan 0.000 0.443 516 S N -3.038 112.712 115.700 0.082 0.000 2.497 516 S HA 0.406 4.875 4.470 -0.002 0.000 0.221 516 S C 1.514 176.167 174.600 0.089 0.000 1.037 516 S CA 1.155 59.399 58.200 0.073 0.000 0.920 516 S CB 0.016 63.252 63.200 0.060 0.000 0.800 516 S HN 1.873 nan 8.310 nan 0.000 0.505 517 G N 1.676 110.559 108.800 0.138 0.000 2.157 517 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.248 517 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.248 517 G C 0.071 175.023 174.900 0.087 0.000 0.979 517 G CA 0.133 45.318 45.100 0.141 0.000 0.650 517 G HN 0.751 nan 8.290 nan 0.000 0.529 518 R N 0.486 121.034 120.500 0.081 0.000 2.389 518 R HA 0.497 4.835 4.340 -0.002 0.000 0.295 518 R C 0.663 176.990 176.300 0.046 0.000 1.075 518 R CA -0.634 55.493 56.100 0.045 0.000 1.005 518 R CB 0.092 30.421 30.300 0.049 0.000 0.987 518 R HN 0.270 nan 8.270 nan 0.000 0.452 519 I N 6.430 126.992 120.570 -0.013 0.000 2.505 519 I HA -0.053 4.116 4.170 -0.002 0.000 0.287 519 I C 1.236 177.344 176.117 -0.014 0.000 1.104 519 I CA -0.017 61.263 61.300 -0.034 0.000 1.387 519 I CB 1.055 38.958 38.000 -0.160 0.000 1.404 519 I HN 0.599 nan 8.210 nan 0.000 0.528 520 V N 2.620 122.534 119.914 0.001 0.000 3.556 520 V HA 0.605 4.724 4.120 -0.002 0.000 0.287 520 V C 0.580 176.647 176.094 -0.045 0.000 1.422 520 V CA 0.330 62.615 62.300 -0.025 0.000 1.038 520 V CB 0.114 31.911 31.823 -0.044 0.000 0.850 520 V HN 0.743 nan 8.190 nan 0.000 0.437 521 G N -1.215 107.589 108.800 0.007 0.000 2.687 521 G HA2 0.706 4.665 3.960 -0.002 0.000 0.291 521 G HA3 0.706 4.665 3.960 -0.002 0.000 0.291 521 G C -0.844 174.189 174.900 0.222 0.000 1.420 521 G CA -0.400 44.729 45.100 0.048 0.000 0.796 521 G HN 0.981 nan 8.290 nan 0.000 0.485 522 G N -0.734 108.178 108.800 0.187 0.000 2.761 522 G HA2 0.511 4.470 3.960 -0.002 0.000 0.296 522 G HA3 0.511 4.470 3.960 -0.002 0.000 0.296 522 G C -1.393 173.600 174.900 0.155 0.000 1.416 522 G CA -0.511 44.730 45.100 0.236 0.000 1.105 522 G HN 0.604 nan 8.290 nan 0.000 0.565 523 E N 1.868 122.163 120.200 0.158 0.000 2.167 523 E HA 0.573 4.922 4.350 -0.002 0.000 0.284 523 E C 0.543 177.186 176.600 0.071 0.000 1.016 523 E CA -0.656 55.806 56.400 0.105 0.000 0.817 523 E CB 1.120 30.874 29.700 0.090 0.000 1.080 523 E HN 0.673 nan 8.360 nan 0.000 0.397 524 A N 5.491 128.322 122.820 0.018 0.000 2.450 524 A HA 0.374 4.693 4.320 -0.002 0.000 0.255 524 A C -0.618 176.879 177.584 -0.145 0.000 1.096 524 A CA -0.055 51.867 52.037 -0.190 0.000 0.778 524 A CB 0.095 18.996 19.000 -0.165 0.000 1.031 524 A HN 0.694 nan 8.150 nan 0.000 0.494 525 L N 3.388 124.494 121.223 -0.195 0.000 2.438 525 L HA 0.345 4.684 4.340 -0.002 0.000 0.270 525 L C -0.637 176.191 176.870 -0.070 0.000 0.972 525 L CA -0.896 53.900 54.840 -0.075 0.000 0.831 525 L CB 2.119 44.169 42.059 -0.016 0.000 1.273 525 L HN 0.422 nan 8.230 nan 0.000 0.405 526 V N 3.819 123.731 119.914 -0.004 0.000 2.555 526 V HA 0.404 4.523 4.120 -0.002 0.000 0.286 526 V C 0.153 176.257 176.094 0.016 0.000 1.044 526 V CA -0.417 61.921 62.300 0.064 0.000 1.026 526 V CB 0.889 32.790 31.823 0.130 0.000 0.981 526 V HN 0.605 nan 8.190 nan 0.000 0.480 527 R N 2.848 123.345 120.500 -0.005 0.000 2.670 527 R HA 0.339 4.678 4.340 -0.002 0.000 0.289 527 R C -1.188 175.155 176.300 0.072 0.000 0.965 527 R CA -0.697 55.367 56.100 -0.060 0.000 0.899 527 R CB 2.129 32.210 30.300 -0.365 0.000 1.173 527 R HN 0.773 nan 8.270 nan 0.000 0.456 528 W N 1.599 122.841 121.300 -0.096 0.000 2.390 528 W HA 0.435 5.094 4.660 -0.002 0.000 0.312 528 W C -0.480 176.000 176.519 -0.066 0.000 1.123 528 W CA -0.420 56.877 57.345 -0.080 0.000 1.202 528 W CB 0.930 30.348 29.460 -0.070 0.000 1.251 528 W HN 0.687 nan 8.180 nan 0.000 0.511 529 E N 3.396 123.281 120.200 -0.525 0.000 2.114 529 E HA 0.466 4.815 4.350 -0.002 0.000 0.266 529 E C 0.051 176.062 176.600 -0.981 0.000 0.896 529 E CA 0.066 56.098 56.400 -0.612 0.000 0.750 529 E CB -0.187 29.357 29.700 -0.261 0.000 1.121 529 E HN 0.796 nan 8.360 nan 0.000 0.413 548 T N 1.758 116.310 114.554 -0.004 0.000 2.803 548 T HA -0.059 4.290 4.350 -0.002 0.000 0.269 548 T C 1.906 176.603 174.700 -0.006 0.000 1.052 548 T CA 2.310 64.412 62.100 0.002 0.000 1.136 548 T CB -0.392 68.481 68.868 0.008 0.000 0.864 548 T HN 0.518 nan 8.240 nan 0.000 0.467 549 G N 1.206 109.994 108.800 -0.020 0.000 2.440 549 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.218 549 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.218 549 G C 1.474 176.360 174.900 -0.024 0.000 1.154 549 G CA 1.064 46.144 45.100 -0.034 0.000 0.767 549 G HN 0.498 nan 8.290 nan 0.000 0.552 550 L N 0.936 122.146 121.223 -0.021 0.000 2.027 550 L HA 0.092 4.431 4.340 -0.002 0.000 0.206 550 L C 2.747 179.618 176.870 0.002 0.000 1.074 550 L CA 1.209 56.038 54.840 -0.019 0.000 0.745 550 L CB -0.524 41.515 42.059 -0.033 0.000 0.898 550 L HN 0.282 nan 8.230 nan 0.000 0.433 551 I N -1.793 118.782 120.570 0.009 0.000 2.163 551 I HA -0.325 3.844 4.170 -0.002 0.000 0.243 551 I C 2.386 178.531 176.117 0.048 0.000 1.085 551 I CA 1.303 62.619 61.300 0.026 0.000 1.347 551 I CB -0.521 37.494 38.000 0.026 0.000 1.044 551 I HN 0.084 nan 8.210 nan 0.000 0.408 552 V N 1.011 120.955 119.914 0.051 0.000 2.261 552 V HA -0.294 3.824 4.120 -0.002 0.000 0.246 552 V C 2.721 178.890 176.094 0.125 0.000 1.047 552 V CA 2.139 64.503 62.300 0.106 0.000 1.015 552 V CB -0.865 30.985 31.823 0.045 0.000 0.642 552 V HN 0.504 nan 8.190 nan 0.000 0.446 553 A N -0.469 122.392 122.820 0.068 0.000 1.902 553 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 553 A C 2.142 179.802 177.584 0.125 0.000 1.181 553 A CA 2.064 54.150 52.037 0.081 0.000 0.623 553 A CB -0.586 18.428 19.000 0.024 0.000 0.818 553 A HN 0.463 nan 8.150 nan 0.000 0.443 554 L N -0.270 121.014 121.223 0.103 0.000 2.017 554 L HA -0.104 4.235 4.340 -0.002 0.000 0.208 554 L C 2.593 179.597 176.870 0.223 0.000 1.073 554 L CA 2.622 57.558 54.840 0.160 0.000 0.745 554 L CB -0.735 41.383 42.059 0.098 0.000 0.894 554 L HN 0.333 nan 8.230 nan 0.000 0.432 555 S N -0.904 114.876 115.700 0.134 0.000 2.368 555 S HA -0.199 4.270 4.470 -0.002 0.000 0.225 555 S C 1.715 176.354 174.600 0.065 0.000 1.030 555 S CA 1.403 59.653 58.200 0.082 0.000 0.999 555 S CB -0.503 62.716 63.200 0.032 0.000 0.844 555 S HN 0.596 nan 8.310 nan 0.000 0.459 556 D N 0.185 120.651 120.400 0.109 0.000 2.116 556 D HA -0.147 4.492 4.640 -0.002 0.000 0.193 556 D C 1.306 177.666 176.300 0.100 0.000 0.998 556 D CA 1.314 55.371 54.000 0.095 0.000 0.836 556 D CB -0.527 40.379 40.800 0.178 0.000 0.951 556 D HN 0.694 nan 8.370 nan 0.000 0.449 557 W N 1.252 122.553 121.300 0.002 0.000 2.379 557 W HA -0.158 4.501 4.660 -0.002 0.000 0.307 557 W C 2.103 178.612 176.519 -0.017 0.000 1.200 557 W CA 1.068 58.409 57.345 -0.006 0.000 1.297 557 W CB -0.476 28.983 29.460 -0.002 0.000 1.140 557 W HN -0.221 nan 8.180 nan 0.000 0.507 558 V N 1.385 121.216 119.914 -0.139 0.000 2.295 558 V HA -0.338 3.781 4.120 -0.002 0.000 0.246 558 V C 2.412 178.294 176.094 -0.353 0.000 1.049 558 V CA 2.092 64.157 62.300 -0.392 0.000 1.024 558 V CB -1.141 30.629 31.823 -0.089 0.000 0.648 558 V HN 0.247 nan 8.190 nan 0.000 0.447 559 L N -0.386 120.718 121.223 -0.199 0.000 2.017 559 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 559 L C 2.653 179.404 176.870 -0.199 0.000 1.073 559 L CA 2.069 56.811 54.840 -0.164 0.000 0.745 559 L CB -0.526 41.464 42.059 -0.115 0.000 0.894 559 L HN 0.401 nan 8.230 nan 0.000 0.432 560 E N -0.095 119.977 120.200 -0.213 0.000 2.051 560 E HA -0.246 4.103 4.350 -0.002 0.000 0.192 560 E C 2.210 178.642 176.600 -0.280 0.000 0.991 560 E CA 1.143 57.422 56.400 -0.201 0.000 0.799 560 E CB -0.011 29.608 29.700 -0.135 0.000 0.748 560 E HN 0.468 nan 8.360 nan 0.000 0.449 561 A N 0.761 123.293 122.820 -0.481 0.000 1.883 561 A HA -0.251 4.068 4.320 -0.002 0.000 0.217 561 A C 2.514 179.888 177.584 -0.350 0.000 1.186 561 A CA 1.621 53.346 52.037 -0.520 0.000 0.624 561 A CB -1.289 17.096 19.000 -1.024 0.000 0.822 561 A HN 0.578 nan 8.150 nan 0.000 0.444 562 C N -1.126 117.986 119.300 -0.312 0.000 2.432 562 C HA -0.140 4.319 4.460 -0.002 0.000 0.277 562 C C 2.936 177.806 174.990 -0.199 0.000 1.249 562 C CA 1.186 60.102 59.018 -0.170 0.000 1.725 562 C CB -1.685 25.988 27.740 -0.111 0.000 2.028 562 C HN 0.690 nan 8.230 nan 0.000 0.477 563 C N 0.180 119.370 119.300 -0.183 0.000 2.446 563 C HA -0.064 4.395 4.460 -0.002 0.000 0.277 563 C C 2.767 177.648 174.990 -0.181 0.000 1.275 563 C CA 1.887 60.811 59.018 -0.156 0.000 1.727 563 C CB -1.614 26.052 27.740 -0.123 0.000 2.010 563 C HN 0.743 nan 8.230 nan 0.000 0.486 564 T N 0.271 114.706 114.554 -0.198 0.000 2.746 564 T HA -0.220 4.129 4.350 -0.002 0.000 0.267 564 T C 1.814 176.342 174.700 -0.286 0.000 1.039 564 T CA 1.819 63.800 62.100 -0.197 0.000 1.142 564 T CB -0.346 68.421 68.868 -0.169 0.000 0.866 564 T HN 0.528 nan 8.240 nan 0.000 0.444 565 Q N 0.748 120.310 119.800 -0.396 0.000 2.050 565 Q HA -0.046 4.292 4.340 -0.002 0.000 0.202 565 Q C 2.131 177.588 176.000 -0.905 0.000 0.980 565 Q CA 1.269 56.644 55.803 -0.713 0.000 0.840 565 Q CB -0.750 27.495 28.738 -0.822 0.000 0.898 565 Q HN 0.402 nan 8.270 nan 0.000 0.424 566 L N 0.274 121.144 121.223 -0.588 0.000 2.017 566 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 566 L C 2.334 179.122 176.870 -0.137 0.000 1.073 566 L CA 2.013 56.680 54.840 -0.289 0.000 0.745 566 L CB -0.754 41.227 42.059 -0.129 0.000 0.894 566 L HN 0.189 nan 8.230 nan 0.000 0.432 567 R N 0.029 120.438 120.500 -0.152 0.000 2.083 567 R HA -0.124 4.215 4.340 -0.002 0.000 0.237 567 R C 2.195 178.452 176.300 -0.071 0.000 1.137 567 R CA 1.776 57.825 56.100 -0.085 0.000 0.951 567 R CB -0.933 29.315 30.300 -0.087 0.000 0.851 567 R HN 0.499 nan 8.270 nan 0.000 0.434 568 A N -0.304 122.429 122.820 -0.146 0.000 1.883 568 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 568 A C 1.916 179.514 177.584 0.024 0.000 1.186 568 A CA 1.567 53.541 52.037 -0.106 0.000 0.624 568 A CB -1.063 17.821 19.000 -0.194 0.000 0.822 568 A HN 0.536 nan 8.150 nan 0.000 0.444 569 W N 0.116 121.389 121.300 -0.045 0.000 2.363 569 W HA -0.119 4.541 4.660 -0.001 0.000 0.296 569 W C 2.488 178.992 176.519 -0.025 0.000 1.212 569 W CA 1.020 58.344 57.345 -0.034 0.000 1.260 569 W CB -1.146 28.290 29.460 -0.040 0.000 1.131 569 W HN 0.556 nan 8.180 nan 0.000 0.530 570 Q N -0.007 119.906 119.800 0.187 0.000 2.050 570 Q HA -0.221 4.118 4.340 -0.002 0.000 0.202 570 Q C 2.164 178.206 176.000 0.070 0.000 0.980 570 Q CA 1.678 57.543 55.803 0.102 0.000 0.840 570 Q CB -0.583 28.190 28.738 0.059 0.000 0.898 570 Q HN 0.385 nan 8.270 nan 0.000 0.424 571 Q N 0.236 120.069 119.800 0.055 0.000 2.226 571 Q HA -0.191 4.148 4.340 -0.002 0.000 0.204 571 Q C 1.656 177.684 176.000 0.047 0.000 0.975 571 Q CA 1.029 56.854 55.803 0.037 0.000 0.866 571 Q CB 0.093 28.842 28.738 0.019 0.000 0.915 571 Q HN 0.330 nan 8.270 nan 0.000 0.440 572 Q N -0.986 118.860 119.800 0.076 0.000 2.451 572 Q HA 0.079 4.418 4.340 -0.002 0.000 0.206 572 Q C 0.779 176.813 176.000 0.057 0.000 0.947 572 Q CA 0.630 56.478 55.803 0.075 0.000 0.937 572 Q CB 0.602 29.410 28.738 0.118 0.000 1.025 572 Q HN 0.507 nan 8.270 nan 0.000 0.511 573 G N 0.498 109.331 108.800 0.055 0.000 2.143 573 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.248 573 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.248 573 G C 0.761 175.671 174.900 0.017 0.000 0.991 573 G CA 0.569 45.688 45.100 0.031 0.000 0.689 573 G HN 0.355 nan 8.290 nan 0.000 0.522 574 R N -0.163 120.356 120.500 0.031 0.000 2.175 574 R HA 0.480 4.818 4.340 -0.002 0.000 0.202 574 R C 1.443 177.709 176.300 -0.058 0.000 1.018 574 R CA 0.802 56.880 56.100 -0.036 0.000 1.029 574 R CB 0.387 30.641 30.300 -0.076 0.000 0.959 574 R HN 0.577 nan 8.270 nan 0.000 0.480 575 A N 1.599 124.443 122.820 0.040 0.000 2.252 575 A HA 0.648 4.967 4.320 -0.002 0.000 0.309 575 A C 0.014 177.622 177.584 0.040 0.000 1.285 575 A CA -0.525 51.548 52.037 0.060 0.000 0.900 575 A CB 0.602 19.720 19.000 0.198 0.000 1.157 575 A HN 0.299 nan 8.150 nan 0.000 0.536 576 A N 2.085 124.912 122.820 0.011 0.000 2.386 576 A HA 0.341 4.660 4.320 -0.002 0.000 0.246 576 A C 0.805 178.402 177.584 0.022 0.000 1.089 576 A CA -0.011 52.032 52.037 0.009 0.000 0.790 576 A CB 0.076 19.074 19.000 -0.004 0.000 1.042 576 A HN 0.791 nan 8.150 nan 0.000 0.497 577 D N 0.057 120.466 120.400 0.016 0.000 2.218 577 D HA -0.127 4.512 4.640 -0.002 0.000 0.204 577 D C 1.191 177.500 176.300 0.015 0.000 0.976 577 D CA 1.644 55.654 54.000 0.016 0.000 0.853 577 D CB -0.073 40.733 40.800 0.010 0.000 0.939 577 D HN 0.730 nan 8.370 nan 0.000 0.481 578 D N 0.057 120.466 120.400 0.015 0.000 2.355 578 D HA -0.089 4.550 4.640 -0.002 0.000 0.218 578 D C 0.838 177.145 176.300 0.011 0.000 1.004 578 D CA -0.274 53.734 54.000 0.013 0.000 0.880 578 D CB -0.348 40.464 40.800 0.019 0.000 0.911 578 D HN 0.112 nan 8.370 nan 0.000 0.528 579 L N 2.059 123.298 121.223 0.026 0.000 2.367 579 L HA 0.319 4.658 4.340 -0.002 0.000 0.275 579 L C 0.055 176.949 176.870 0.040 0.000 1.129 579 L CA 0.250 55.118 54.840 0.047 0.000 0.839 579 L CB 1.014 43.129 42.059 0.093 0.000 1.133 579 L HN 0.125 nan 8.230 nan 0.000 0.453 580 T N 3.227 117.797 114.554 0.026 0.000 2.916 580 T HA 0.733 5.082 4.350 -0.002 0.000 0.292 580 T C -0.447 174.271 174.700 0.029 0.000 1.055 580 T CA -0.955 61.150 62.100 0.009 0.000 1.009 580 T CB 1.281 70.132 68.868 -0.029 0.000 1.118 580 T HN 0.497 nan 8.240 nan 0.000 0.497 581 L N 1.616 122.847 121.223 0.015 0.000 2.341 581 L HA 0.759 5.098 4.340 -0.002 0.000 0.267 581 L C -0.004 176.879 176.870 0.022 0.000 1.009 581 L CA -1.090 53.766 54.840 0.027 0.000 0.819 581 L CB 2.470 44.535 42.059 0.010 0.000 1.323 581 L HN 1.023 nan 8.230 nan 0.000 0.425 582 S N 0.704 116.429 115.700 0.042 0.000 2.536 582 S HA 0.834 5.303 4.470 -0.002 0.000 0.298 582 S C -0.873 173.745 174.600 0.030 0.000 1.083 582 S CA -0.728 57.493 58.200 0.036 0.000 0.995 582 S CB 2.225 65.452 63.200 0.045 0.000 1.058 582 S HN 0.237 nan 8.310 nan 0.000 0.488 583 V N 2.546 122.471 119.914 0.019 0.000 2.604 583 V HA 0.469 4.588 4.120 -0.002 0.000 0.305 583 V C -0.553 175.557 176.094 0.027 0.000 1.043 583 V CA -1.006 61.296 62.300 0.002 0.000 0.888 583 V CB 1.944 33.751 31.823 -0.027 0.000 0.995 583 V HN 0.937 nan 8.190 nan 0.000 0.429 584 N N 4.205 122.921 118.700 0.028 0.000 2.472 584 N HA 0.437 5.175 4.740 -0.002 0.000 0.277 584 N C -1.033 174.504 175.510 0.045 0.000 1.081 584 N CA -0.306 52.775 53.050 0.050 0.000 0.973 584 N CB 1.719 40.236 38.487 0.049 0.000 1.105 584 N HN 0.386 nan 8.380 nan 0.000 0.470 585 I N 0.931 121.542 120.570 0.068 0.000 2.436 585 I HA 0.129 4.298 4.170 -0.002 0.000 0.289 585 I C 0.722 176.896 176.117 0.095 0.000 1.010 585 I CA -0.553 60.775 61.300 0.046 0.000 1.098 585 I CB 1.501 39.510 38.000 0.016 0.000 1.266 585 I HN 0.351 nan 8.210 nan 0.000 0.434 586 S N 3.355 119.095 115.700 0.067 0.000 2.580 586 S HA 0.115 4.584 4.470 -0.002 0.000 0.274 586 S C 1.567 176.285 174.600 0.198 0.000 1.329 586 S CA 0.187 58.452 58.200 0.109 0.000 1.036 586 S CB 0.787 64.030 63.200 0.072 0.000 0.919 586 S HN 0.801 nan 8.310 nan 0.000 0.515 587 T N 2.778 117.486 114.554 0.257 0.000 2.849 587 T HA -0.124 4.225 4.350 -0.002 0.000 0.270 587 T C 1.497 176.412 174.700 0.358 0.000 1.066 587 T CA 1.057 63.384 62.100 0.379 0.000 1.130 587 T CB -0.376 68.619 68.868 0.212 0.000 0.864 587 T HN 0.741 nan 8.240 nan 0.000 0.481 588 R N 0.987 121.602 120.500 0.191 0.000 2.316 588 R HA 0.106 4.445 4.340 -0.002 0.000 0.202 588 R C 2.256 178.614 176.300 0.097 0.000 1.029 588 R CA 0.683 56.863 56.100 0.134 0.000 1.018 588 R CB -0.174 30.175 30.300 0.082 0.000 0.888 588 R HN 0.610 nan 8.270 nan 0.000 0.471 589 Q N -0.798 119.021 119.800 0.032 0.000 2.360 589 Q HA 0.043 4.382 4.340 -0.002 0.000 0.202 589 Q C 0.387 176.235 176.000 -0.253 0.000 0.915 589 Q CA 0.370 56.097 55.803 -0.126 0.000 0.943 589 Q CB 0.392 28.991 28.738 -0.230 0.000 1.064 589 Q HN 0.316 nan 8.270 nan 0.000 0.511 590 F N 0.989 120.968 119.950 0.048 0.000 2.797 590 F HA 0.108 4.634 4.527 -0.001 0.000 0.302 590 F C 0.909 176.731 175.800 0.036 0.000 1.130 590 F CA 0.029 58.051 58.000 0.038 0.000 1.387 590 F CB 0.391 39.412 39.000 0.036 0.000 1.107 590 F HN -0.016 nan 8.300 nan 0.000 0.577 591 E N 0.719 121.017 120.200 0.162 0.000 2.324 591 E HA 0.377 4.726 4.350 -0.002 0.000 0.271 591 E C 0.871 177.520 176.600 0.081 0.000 1.028 591 E CA 0.491 56.956 56.400 0.108 0.000 0.890 591 E CB 0.344 30.092 29.700 0.081 0.000 1.004 591 E HN 0.360 nan 8.360 nan 0.000 0.431 592 G N 4.200 113.044 108.800 0.072 0.000 2.598 592 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.244 592 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.244 592 G C 0.384 175.323 174.900 0.066 0.000 1.302 592 G CA 0.274 45.410 45.100 0.061 0.000 0.903 592 G HN 0.631 nan 8.290 nan 0.000 0.575 593 E N -1.196 119.045 120.200 0.068 0.000 2.474 593 E HA 0.235 4.584 4.350 -0.002 0.000 0.195 593 E C 1.657 178.296 176.600 0.066 0.000 1.039 593 E CA 0.741 57.175 56.400 0.058 0.000 0.881 593 E CB 0.046 29.776 29.700 0.051 0.000 0.970 593 E HN 0.619 nan 8.360 nan 0.000 0.486 594 H N -0.465 118.588 119.070 -0.029 0.000 2.428 594 H HA -0.006 4.549 4.556 -0.001 0.000 0.296 594 H C 1.681 176.971 175.328 -0.063 0.000 1.062 594 H CA 1.197 57.221 56.048 -0.039 0.000 1.350 594 H CB 0.131 29.872 29.762 -0.035 0.000 1.403 594 H HN 0.250 nan 8.280 nan 0.000 0.533 595 L N 0.450 121.548 121.223 -0.209 0.000 2.005 595 L HA -0.124 4.215 4.340 -0.002 0.000 0.207 595 L C 2.573 179.301 176.870 -0.238 0.000 1.072 595 L CA 2.526 57.189 54.840 -0.295 0.000 0.744 595 L CB -1.413 40.438 42.059 -0.347 0.000 0.895 595 L HN 0.554 nan 8.230 nan 0.000 0.433 596 T N -1.293 113.172 114.554 -0.147 0.000 2.720 596 T HA -0.313 4.036 4.350 -0.002 0.000 0.268 596 T C 1.966 176.600 174.700 -0.110 0.000 1.037 596 T CA 1.680 63.721 62.100 -0.097 0.000 1.144 596 T CB -0.715 68.126 68.868 -0.046 0.000 0.864 596 T HN 0.583 nan 8.240 nan 0.000 0.444 597 R N 2.057 122.483 120.500 -0.123 0.000 2.115 597 R HA 0.291 4.630 4.340 -0.002 0.000 0.230 597 R C 2.574 178.776 176.300 -0.164 0.000 1.111 597 R CA 1.289 57.327 56.100 -0.103 0.000 0.976 597 R CB -0.905 29.377 30.300 -0.030 0.000 0.870 597 R HN 0.426 nan 8.270 nan 0.000 0.445 598 A N 1.020 123.643 122.820 -0.329 0.000 1.898 598 A HA -0.023 4.296 4.320 -0.002 0.000 0.216 598 A C 2.355 179.837 177.584 -0.170 0.000 1.181 598 A CA 1.495 53.351 52.037 -0.301 0.000 0.620 598 A CB -0.574 18.159 19.000 -0.446 0.000 0.819 598 A HN 0.185 nan 8.150 nan 0.000 0.442 599 V N 0.613 120.431 119.914 -0.160 0.000 2.295 599 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 599 V C 2.206 178.250 176.094 -0.083 0.000 1.049 599 V CA 2.316 64.551 62.300 -0.109 0.000 1.024 599 V CB -0.832 30.933 31.823 -0.096 0.000 0.648 599 V HN 0.482 nan 8.190 nan 0.000 0.447 600 D N -0.286 120.068 120.400 -0.076 0.000 2.123 600 D HA -0.197 4.442 4.640 -0.002 0.000 0.196 600 D C 2.279 178.550 176.300 -0.049 0.000 0.992 600 D CA 1.521 55.488 54.000 -0.054 0.000 0.833 600 D CB -0.291 40.482 40.800 -0.044 0.000 0.954 600 D HN 0.352 nan 8.370 nan 0.000 0.455 601 R N 0.607 121.075 120.500 -0.054 0.000 2.073 601 R HA -0.106 4.233 4.340 -0.002 0.000 0.234 601 R C 2.139 178.411 176.300 -0.046 0.000 1.134 601 R CA 1.566 57.643 56.100 -0.040 0.000 0.952 601 R CB -0.232 30.051 30.300 -0.029 0.000 0.850 601 R HN 0.106 nan 8.270 nan 0.000 0.433 602 A N 1.265 124.047 122.820 -0.063 0.000 1.883 602 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 602 A C 2.249 179.792 177.584 -0.068 0.000 1.186 602 A CA 1.510 53.503 52.037 -0.074 0.000 0.624 602 A CB -0.639 18.305 19.000 -0.093 0.000 0.822 602 A HN 0.377 nan 8.150 nan 0.000 0.444 603 L N -1.010 120.176 121.223 -0.061 0.000 2.056 603 L HA -0.170 4.169 4.340 -0.002 0.000 0.207 603 L C 3.112 179.956 176.870 -0.044 0.000 1.078 603 L CA 1.001 55.810 54.840 -0.052 0.000 0.749 603 L CB -0.579 41.452 42.059 -0.046 0.000 0.901 603 L HN 0.448 nan 8.230 nan 0.000 0.433 604 A N 0.280 123.077 122.820 -0.038 0.000 1.877 604 A HA -0.196 4.123 4.320 -0.002 0.000 0.216 604 A C 2.394 179.960 177.584 -0.030 0.000 1.186 604 A CA 1.512 53.532 52.037 -0.030 0.000 0.620 604 A CB -0.436 18.549 19.000 -0.024 0.000 0.822 604 A HN 0.316 nan 8.150 nan 0.000 0.443 605 R N 0.034 120.513 120.500 -0.034 0.000 2.090 605 R HA -0.081 4.258 4.340 -0.002 0.000 0.228 605 R C 2.563 178.838 176.300 -0.041 0.000 1.110 605 R CA 1.597 57.677 56.100 -0.033 0.000 0.973 605 R CB -0.315 29.966 30.300 -0.032 0.000 0.869 605 R HN 0.706 nan 8.270 nan 0.000 0.440 606 S N -0.824 114.844 115.700 -0.053 0.000 2.446 606 S HA 0.051 4.519 4.470 -0.002 0.000 0.225 606 S C 1.632 176.201 174.600 -0.051 0.000 1.016 606 S CA 0.600 58.762 58.200 -0.064 0.000 0.943 606 S CB 0.291 63.441 63.200 -0.084 0.000 0.786 606 S HN 0.492 nan 8.310 nan 0.000 0.508 607 G N 0.737 109.512 108.800 -0.042 0.000 2.155 607 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.257 607 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.257 607 G C -0.090 174.790 174.900 -0.034 0.000 0.983 607 G CA 0.335 45.415 45.100 -0.033 0.000 0.676 607 G HN 0.711 nan 8.290 nan 0.000 0.528 608 L N 0.841 122.038 121.223 -0.044 0.000 2.453 608 L HA 0.478 4.817 4.340 -0.002 0.000 0.272 608 L C 1.207 178.057 176.870 -0.034 0.000 1.182 608 L CA -0.345 54.469 54.840 -0.042 0.000 0.858 608 L CB 0.458 42.483 42.059 -0.057 0.000 1.120 608 L HN 0.311 nan 8.230 nan 0.000 0.474 609 R N 6.198 126.682 120.500 -0.027 0.000 2.458 609 R HA 0.049 4.388 4.340 -0.002 0.000 0.303 609 R C -1.655 174.627 176.300 -0.030 0.000 1.013 609 R CA -0.865 55.220 56.100 -0.025 0.000 1.026 609 R CB 0.553 30.842 30.300 -0.019 0.000 0.948 609 R HN 0.542 nan 8.270 nan 0.000 0.417 610 P HA -0.178 nan 4.420 nan 0.000 0.218 610 P C 0.282 177.559 177.300 -0.038 0.000 1.148 610 P CA 1.241 64.320 63.100 -0.034 0.000 0.822 610 P CB 0.056 31.738 31.700 -0.030 0.000 0.784 611 D N -1.312 119.063 120.400 -0.042 0.000 2.371 611 D HA -0.093 4.546 4.640 -0.002 0.000 0.221 611 D C 0.931 177.202 176.300 -0.048 0.000 0.986 611 D CA 0.406 54.372 54.000 -0.057 0.000 0.899 611 D CB -0.985 39.774 40.800 -0.069 0.000 0.902 611 D HN 0.155 nan 8.370 nan 0.000 0.530 612 C N 0.326 119.605 119.300 -0.035 0.000 2.472 612 C HA 0.168 4.627 4.460 -0.002 0.000 0.278 612 C C 0.879 175.852 174.990 -0.028 0.000 1.447 612 C CA -0.447 58.555 59.018 -0.027 0.000 1.773 612 C CB -1.377 26.351 27.740 -0.020 0.000 1.793 612 C HN 0.352 nan 8.230 nan 0.000 0.544 613 L N 1.364 122.568 121.223 -0.032 0.000 2.307 613 L HA 0.536 4.875 4.340 -0.002 0.000 0.284 613 L C -0.392 176.470 176.870 -0.014 0.000 1.023 613 L CA -0.062 54.762 54.840 -0.027 0.000 0.810 613 L CB 0.827 42.865 42.059 -0.036 0.000 1.231 613 L HN 0.197 nan 8.230 nan 0.000 0.423 614 E N 4.651 124.852 120.200 0.003 0.000 2.248 614 E HA 0.550 4.899 4.350 -0.002 0.000 0.267 614 E C -1.805 174.825 176.600 0.050 0.000 0.877 614 E CA -0.697 55.722 56.400 0.032 0.000 0.759 614 E CB 1.411 31.131 29.700 0.032 0.000 1.182 614 E HN 0.705 nan 8.360 nan 0.000 0.418 615 L N 3.675 124.949 121.223 0.084 0.000 2.313 615 L HA 0.445 4.784 4.340 -0.002 0.000 0.283 615 L C -0.384 176.580 176.870 0.157 0.000 1.013 615 L CA -0.705 54.193 54.840 0.097 0.000 0.816 615 L CB 1.627 43.740 42.059 0.091 0.000 1.236 615 L HN 0.531 nan 8.230 nan 0.000 0.419 616 E N 4.876 125.158 120.200 0.137 0.000 2.109 616 E HA 0.499 4.848 4.350 -0.002 0.000 0.278 616 E C -0.933 175.772 176.600 0.176 0.000 0.954 616 E CA -0.320 56.173 56.400 0.154 0.000 0.779 616 E CB 1.969 31.736 29.700 0.111 0.000 1.093 616 E HN 0.435 nan 8.360 nan 0.000 0.401 617 I N 2.153 122.860 120.570 0.229 0.000 2.406 617 I HA 0.129 4.298 4.170 -0.002 0.000 0.290 617 I C 0.541 176.750 176.117 0.154 0.000 0.999 617 I CA -0.570 60.885 61.300 0.257 0.000 1.124 617 I CB 2.047 40.309 38.000 0.436 0.000 1.289 617 I HN 0.355 nan 8.210 nan 0.000 0.441 618 T N 3.801 118.440 114.554 0.141 0.000 2.932 618 T HA -0.035 4.314 4.350 -0.002 0.000 0.312 618 T C 1.311 176.056 174.700 0.075 0.000 1.071 618 T CA 0.258 62.418 62.100 0.101 0.000 1.128 618 T CB 0.613 69.540 68.868 0.097 0.000 0.984 618 T HN 0.799 nan 8.240 nan 0.000 0.549 619 E N 2.699 122.943 120.200 0.074 0.000 2.114 619 E HA -0.258 4.091 4.350 -0.002 0.000 0.199 619 E C 1.340 177.981 176.600 0.067 0.000 1.008 619 E CA 1.338 57.779 56.400 0.069 0.000 0.810 619 E CB -0.016 29.717 29.700 0.055 0.000 0.739 619 E HN 0.546 nan 8.360 nan 0.000 0.456 620 N N 0.593 119.343 118.700 0.084 0.000 2.635 620 N HA -0.073 4.666 4.740 -0.002 0.000 0.191 620 N C 0.518 176.076 175.510 0.080 0.000 1.155 620 N CA 0.137 53.249 53.050 0.103 0.000 0.927 620 N CB -0.189 38.365 38.487 0.113 0.000 0.976 620 N HN 0.064 nan 8.380 nan 0.000 0.448 627 D N 0.429 120.799 120.400 -0.049 0.000 2.133 627 D HA -0.060 4.578 4.640 -0.002 0.000 0.195 627 D C 1.743 178.023 176.300 -0.034 0.000 0.997 627 D CA 1.738 55.711 54.000 -0.045 0.000 0.840 627 D CB -0.066 40.720 40.800 -0.023 0.000 0.947 627 D HN 0.681 nan 8.370 nan 0.000 0.452 628 E N -0.259 119.933 120.200 -0.013 0.000 2.106 628 E HA -0.082 4.267 4.350 -0.002 0.000 0.192 628 E C 2.306 178.921 176.600 0.024 0.000 0.984 628 E CA 0.288 56.697 56.400 0.015 0.000 0.806 628 E CB -0.163 29.559 29.700 0.036 0.000 0.750 628 E HN 0.117 nan 8.360 nan 0.000 0.458 629 V N 1.052 120.952 119.914 -0.024 0.000 2.307 629 V HA -0.257 3.862 4.120 -0.002 0.000 0.245 629 V C 2.100 178.124 176.094 -0.117 0.000 1.045 629 V CA 1.982 64.220 62.300 -0.103 0.000 1.024 629 V CB -0.500 31.163 31.823 -0.267 0.000 0.651 629 V HN 0.204 nan 8.190 nan 0.000 0.449 630 R N 0.100 120.524 120.500 -0.127 0.000 2.091 630 R HA -0.150 4.189 4.340 -0.002 0.000 0.238 630 R C 2.351 178.606 176.300 -0.074 0.000 1.136 630 R CA 1.944 57.967 56.100 -0.128 0.000 0.959 630 R CB -0.942 29.271 30.300 -0.146 0.000 0.856 630 R HN 0.503 nan 8.270 nan 0.000 0.437 631 T N 0.567 115.098 114.554 -0.039 0.000 2.777 631 T HA -0.202 4.147 4.350 -0.002 0.000 0.266 631 T C 2.069 176.776 174.700 0.011 0.000 1.040 631 T CA 1.332 63.423 62.100 -0.014 0.000 1.141 631 T CB -0.486 68.381 68.868 -0.002 0.000 0.868 631 T HN 0.416 nan 8.240 nan 0.000 0.444 632 C N 1.246 120.580 119.300 0.055 0.000 2.413 632 C HA -0.020 4.439 4.460 -0.002 0.000 0.276 632 C C 2.627 177.673 174.990 0.093 0.000 1.236 632 C CA 0.580 59.669 59.018 0.117 0.000 1.735 632 C CB -1.540 26.379 27.740 0.298 0.000 2.031 632 C HN 0.545 nan 8.230 nan 0.000 0.474 633 L N 0.520 121.773 121.223 0.050 0.000 2.046 633 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 633 L C 2.418 179.239 176.870 -0.082 0.000 1.077 633 L CA 1.878 56.693 54.840 -0.041 0.000 0.747 633 L CB -0.828 41.127 42.059 -0.174 0.000 0.896 633 L HN 0.328 nan 8.230 nan 0.000 0.432 634 D N 0.184 120.542 120.400 -0.069 0.000 2.144 634 D HA -0.154 4.485 4.640 -0.002 0.000 0.199 634 D C 2.217 178.499 176.300 -0.032 0.000 0.984 634 D CA 1.468 55.433 54.000 -0.058 0.000 0.834 634 D CB -0.014 40.757 40.800 -0.048 0.000 0.955 634 D HN 0.318 nan 8.370 nan 0.000 0.465 635 A N 0.530 123.340 122.820 -0.015 0.000 1.898 635 A HA -0.106 4.212 4.320 -0.002 0.000 0.216 635 A C 2.388 179.966 177.584 -0.010 0.000 1.181 635 A CA 0.863 52.896 52.037 -0.008 0.000 0.620 635 A CB -0.745 18.256 19.000 0.001 0.000 0.819 635 A HN 0.200 nan 8.150 nan 0.000 0.442 636 L N -1.127 120.092 121.223 -0.007 0.000 2.046 636 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 636 L C 2.823 179.691 176.870 -0.003 0.000 1.077 636 L CA 1.618 56.454 54.840 -0.008 0.000 0.747 636 L CB -0.507 41.554 42.059 0.003 0.000 0.896 636 L HN 0.413 nan 8.230 nan 0.000 0.432 637 R N 0.474 120.966 120.500 -0.013 0.000 2.091 637 R HA -0.185 4.154 4.340 -0.002 0.000 0.238 637 R C 2.227 178.539 176.300 0.019 0.000 1.136 637 R CA 1.533 57.644 56.100 0.017 0.000 0.959 637 R CB -0.251 30.034 30.300 -0.025 0.000 0.856 637 R HN 0.366 nan 8.270 nan 0.000 0.437 638 A N 0.685 123.505 122.820 0.000 0.000 2.070 638 A HA -0.129 4.190 4.320 -0.002 0.000 0.220 638 A C 1.981 179.563 177.584 -0.002 0.000 1.159 638 A CA 1.118 53.155 52.037 -0.001 0.000 0.656 638 A CB -0.273 18.723 19.000 -0.006 0.000 0.800 638 A HN 0.319 nan 8.150 nan 0.000 0.453 639 R N -1.788 118.709 120.500 -0.005 0.000 2.297 639 R HA 0.210 4.549 4.340 -0.002 0.000 0.197 639 R C 1.381 177.674 176.300 -0.012 0.000 0.943 639 R CA 0.637 56.730 56.100 -0.011 0.000 1.038 639 R CB 0.012 30.302 30.300 -0.017 0.000 0.957 639 R HN 0.661 nan 8.270 nan 0.000 0.484 640 G N 0.667 109.464 108.800 -0.005 0.000 2.175 640 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.244 640 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.244 640 G C 0.276 175.157 174.900 -0.032 0.000 0.982 640 G CA 0.117 45.206 45.100 -0.018 0.000 0.641 640 G HN 0.279 nan 8.290 nan 0.000 0.527 641 V N -0.646 119.261 119.914 -0.012 0.000 2.924 641 V HA 0.760 4.879 4.120 -0.002 0.000 0.305 641 V C 0.669 176.766 176.094 0.005 0.000 1.073 641 V CA -1.062 61.230 62.300 -0.013 0.000 1.098 641 V CB 0.970 32.791 31.823 -0.004 0.000 1.000 641 V HN 0.397 nan 8.190 nan 0.000 0.484 642 R N 4.001 124.493 120.500 -0.015 0.000 2.459 642 R HA 0.650 4.989 4.340 -0.002 0.000 0.281 642 R C -0.773 175.649 176.300 0.203 0.000 1.050 642 R CA -0.501 55.618 56.100 0.032 0.000 1.055 642 R CB 0.794 31.069 30.300 -0.041 0.000 1.045 642 R HN 0.806 nan 8.270 nan 0.000 0.495 643 L N 1.225 122.697 121.223 0.414 0.000 2.362 643 L HA 0.679 5.018 4.340 -0.002 0.000 0.275 643 L C -0.281 176.840 176.870 0.419 0.000 0.998 643 L CA -0.938 54.061 54.840 0.264 0.000 0.820 643 L CB 2.103 44.123 42.059 -0.066 0.000 1.270 643 L HN 0.674 nan 8.230 nan 0.000 0.415 644 A N 3.763 126.839 122.820 0.427 0.000 2.401 644 A HA 0.811 5.130 4.320 -0.002 0.000 0.310 644 A C -0.995 176.714 177.584 0.209 0.000 1.075 644 A CA -0.543 51.687 52.037 0.323 0.000 0.746 644 A CB 1.405 20.516 19.000 0.184 0.000 1.277 644 A HN 0.665 nan 8.150 nan 0.000 0.425 645 L N 2.179 123.345 121.223 -0.095 0.000 2.260 645 L HA 0.304 4.643 4.340 -0.002 0.000 0.289 645 L C -0.318 176.558 176.870 0.009 0.000 1.057 645 L CA -0.451 54.252 54.840 -0.228 0.000 0.811 645 L CB 0.958 42.753 42.059 -0.440 0.000 1.184 645 L HN 0.691 nan 8.230 nan 0.000 0.429 646 D N 2.390 122.834 120.400 0.073 0.000 2.277 646 D HA 0.108 4.747 4.640 -0.002 0.000 0.250 646 D C 0.135 176.522 176.300 0.145 0.000 1.032 646 D CA -0.043 54.026 54.000 0.115 0.000 0.947 646 D CB 1.076 41.939 40.800 0.104 0.000 1.159 646 D HN 0.529 nan 8.370 nan 0.000 0.460 647 D N 0.628 121.111 120.400 0.140 0.000 2.837 647 D HA -0.281 4.358 4.640 -0.002 0.000 0.230 647 D C -0.149 176.253 176.300 0.170 0.000 1.152 647 D CA 0.388 54.459 54.000 0.118 0.000 0.736 647 D CB -1.645 39.194 40.800 0.065 0.000 1.084 647 D HN 0.246 nan 8.370 nan 0.000 0.429 648 F N 0.779 120.778 119.950 0.081 0.000 2.538 648 F HA 0.355 4.881 4.527 -0.002 0.000 0.371 648 F C 1.748 177.651 175.800 0.173 0.000 1.087 648 F CA 1.893 59.935 58.000 0.071 0.000 1.250 648 F CB 0.824 39.839 39.000 0.024 0.000 1.110 648 F HN 0.187 nan 8.300 nan 0.000 0.570 649 G N 2.717 111.181 108.800 -0.560 0.000 2.254 649 G HA2 -0.334 3.624 3.960 -0.002 0.000 0.225 649 G HA3 -0.334 3.624 3.960 -0.002 0.000 0.225 649 G C 0.912 175.830 174.900 0.029 0.000 1.003 649 G CA 0.491 45.402 45.100 -0.314 0.000 0.622 649 G HN 1.088 nan 8.290 nan 0.000 0.507 650 T N -1.038 113.559 114.554 0.071 0.000 3.044 650 T HA 0.548 4.897 4.350 -0.002 0.000 0.250 650 T C 1.506 176.134 174.700 -0.120 0.000 1.081 650 T CA 1.368 63.469 62.100 0.002 0.000 1.040 650 T CB 0.655 69.495 68.868 -0.047 0.000 0.962 650 T HN 1.338 nan 8.240 nan 0.000 0.506 651 G N -0.265 108.437 108.800 -0.163 0.000 2.736 651 G HA2 0.602 4.561 3.960 -0.002 0.000 0.229 651 G HA3 0.602 4.561 3.960 -0.002 0.000 0.229 651 G C -1.492 173.219 174.900 -0.315 0.000 1.380 651 G CA -1.139 43.892 45.100 -0.115 0.000 1.040 651 G HN 0.370 nan 8.290 nan 0.000 0.568 652 Y N -0.565 119.691 120.300 -0.073 0.000 2.376 652 Y HA 0.582 5.131 4.550 -0.002 0.000 0.340 652 Y C 0.328 176.195 175.900 -0.055 0.000 0.965 652 Y CA -0.496 57.561 58.100 -0.072 0.000 1.078 652 Y CB 2.586 41.022 38.460 -0.040 0.000 1.193 652 Y HN 0.317 nan 8.280 nan 0.000 0.452 653 S N 1.357 117.088 115.700 0.053 0.000 2.503 653 S HA 0.382 4.851 4.470 -0.002 0.000 0.301 653 S C -0.590 174.037 174.600 0.045 0.000 1.087 653 S CA -0.875 57.367 58.200 0.070 0.000 1.042 653 S CB 1.583 64.826 63.200 0.071 0.000 1.043 653 S HN 0.585 nan 8.310 nan 0.000 0.489 654 S N 3.449 119.158 115.700 0.015 0.000 2.465 654 S HA 0.252 4.721 4.470 -0.002 0.000 0.279 654 S C 1.133 175.708 174.600 -0.041 0.000 1.201 654 S CA -0.787 57.332 58.200 -0.134 0.000 1.053 654 S CB 0.038 62.916 63.200 -0.537 0.000 0.953 654 S HN 0.585 nan 8.310 nan 0.000 0.488 655 L N 4.860 126.061 121.223 -0.037 0.000 2.201 655 L HA -0.029 4.309 4.340 -0.002 0.000 0.212 655 L C 2.730 179.612 176.870 0.021 0.000 1.105 655 L CA 1.827 56.676 54.840 0.014 0.000 0.775 655 L CB -2.079 39.984 42.059 0.008 0.000 0.913 655 L HN 0.914 nan 8.230 nan 0.000 0.440 656 S N -0.730 114.953 115.700 -0.029 0.000 2.345 656 S HA -0.211 4.258 4.470 -0.002 0.000 0.220 656 S C 2.074 176.774 174.600 0.167 0.000 1.031 656 S CA 0.865 59.081 58.200 0.027 0.000 0.996 656 S CB -0.799 62.390 63.200 -0.020 0.000 0.882 656 S HN 0.274 nan 8.310 nan 0.000 0.445 657 Y N 1.835 122.162 120.300 0.045 0.000 2.165 657 Y HA 0.051 4.600 4.550 -0.001 0.000 0.286 657 Y C 2.469 178.416 175.900 0.078 0.000 1.155 657 Y CA 0.059 58.193 58.100 0.057 0.000 1.164 657 Y CB -1.392 37.104 38.460 0.061 0.000 0.978 657 Y HN 0.284 nan 8.280 nan 0.000 0.513 658 L N 0.304 121.670 121.223 0.238 0.000 2.127 658 L HA -0.181 4.158 4.340 -0.002 0.000 0.211 658 L C 2.352 179.299 176.870 0.128 0.000 1.089 658 L CA 2.192 57.133 54.840 0.168 0.000 0.757 658 L CB -0.852 41.293 42.059 0.142 0.000 0.899 658 L HN 0.270 nan 8.230 nan 0.000 0.434 659 S N -2.484 113.284 115.700 0.114 0.000 2.562 659 S HA -0.039 4.430 4.470 -0.002 0.000 0.221 659 S C 1.608 176.253 174.600 0.076 0.000 0.975 659 S CA 0.533 58.780 58.200 0.078 0.000 0.918 659 S CB -0.110 63.127 63.200 0.062 0.000 0.772 659 S HN 0.694 nan 8.310 nan 0.000 0.531 660 Q N -0.119 119.742 119.800 0.102 0.000 2.431 660 Q HA 0.418 4.757 4.340 -0.002 0.000 0.244 660 Q C -0.012 176.014 176.000 0.044 0.000 0.880 660 Q CA -0.097 55.748 55.803 0.071 0.000 0.954 660 Q CB 0.335 29.125 28.738 0.086 0.000 1.105 660 Q HN 0.456 nan 8.270 nan 0.000 0.558 661 L N 3.523 124.798 121.223 0.087 0.000 2.452 661 L HA 0.140 4.479 4.340 -0.002 0.000 0.267 661 L C -1.678 175.169 176.870 -0.038 0.000 1.188 661 L CA -1.400 53.468 54.840 0.047 0.000 0.821 661 L CB 0.266 42.452 42.059 0.211 0.000 1.102 661 L HN -0.001 nan 8.230 nan 0.000 0.470 662 P HA 0.083 nan 4.420 nan 0.000 0.226 662 P C -0.653 176.296 177.300 -0.586 0.000 1.758 662 P CA -0.017 62.870 63.100 -0.354 0.000 0.896 662 P CB -0.430 31.076 31.700 -0.323 0.000 1.784 663 F N 0.703 120.505 119.950 -0.246 0.000 2.410 663 F HA 0.183 4.709 4.527 -0.002 0.000 0.348 663 F C 2.096 177.724 175.800 -0.286 0.000 1.106 663 F CA -0.150 57.713 58.000 -0.228 0.000 1.163 663 F CB 0.633 39.576 39.000 -0.095 0.000 1.129 663 F HN 0.139 nan 8.300 nan 0.000 0.516 664 H N 1.743 120.907 119.070 0.157 0.000 2.551 664 H HA 0.279 4.834 4.556 -0.002 0.000 0.266 664 H C 0.948 176.340 175.328 0.106 0.000 0.964 664 H CA 0.591 56.700 56.048 0.102 0.000 1.180 664 H CB 0.491 30.297 29.762 0.072 0.000 1.408 664 H HN 0.662 nan 8.280 nan 0.000 0.563 665 G N 0.851 109.786 108.800 0.225 0.000 2.704 665 G HA2 0.479 4.438 3.960 -0.002 0.000 0.293 665 G HA3 0.479 4.438 3.960 -0.002 0.000 0.293 665 G C -1.600 173.323 174.900 0.038 0.000 1.421 665 G CA -0.755 44.429 45.100 0.141 0.000 0.870 665 G HN 0.134 nan 8.290 nan 0.000 0.492 666 L N -2.295 118.908 121.223 -0.033 0.000 2.376 666 L HA 0.879 5.218 4.340 -0.002 0.000 0.258 666 L C -0.681 176.188 176.870 -0.002 0.000 1.013 666 L CA -1.424 53.340 54.840 -0.126 0.000 0.822 666 L CB 1.952 43.717 42.059 -0.489 0.000 1.388 666 L HN 0.426 nan 8.230 nan 0.000 0.413 667 K N 2.341 122.777 120.400 0.059 0.000 2.450 667 K HA 0.601 4.920 4.320 -0.002 0.000 0.257 667 K C -1.059 175.658 176.600 0.196 0.000 0.953 667 K CA -0.536 55.826 56.287 0.125 0.000 0.844 667 K CB 2.048 34.621 32.500 0.123 0.000 1.103 667 K HN 0.581 nan 8.250 nan 0.000 0.429 668 I N 2.350 123.040 120.570 0.201 0.000 2.598 668 I HA -0.071 4.098 4.170 -0.002 0.000 0.284 668 I C 0.601 176.869 176.117 0.252 0.000 1.140 668 I CA -0.019 61.445 61.300 0.274 0.000 1.420 668 I CB 0.151 38.292 38.000 0.236 0.000 1.387 668 I HN 0.565 nan 8.210 nan 0.000 0.553 669 D N 4.560 125.141 120.400 0.301 0.000 2.472 669 D HA -0.052 4.587 4.640 -0.002 0.000 0.237 669 D C 1.222 177.535 176.300 0.021 0.000 1.141 669 D CA -0.058 54.007 54.000 0.109 0.000 0.875 669 D CB 0.954 41.725 40.800 -0.048 0.000 1.192 669 D HN 0.543 nan 8.370 nan 0.000 0.450 670 Q N 1.546 121.330 119.800 -0.027 0.000 2.197 670 Q HA -0.261 4.078 4.340 -0.002 0.000 0.207 670 Q C 1.726 177.652 176.000 -0.123 0.000 0.984 670 Q CA 2.003 57.785 55.803 -0.036 0.000 0.869 670 Q CB -0.692 28.032 28.738 -0.024 0.000 0.906 670 Q HN 0.406 nan 8.270 nan 0.000 0.426 671 S N -0.614 114.904 115.700 -0.303 0.000 2.419 671 S HA -0.105 4.364 4.470 -0.002 0.000 0.233 671 S C 1.382 175.730 174.600 -0.421 0.000 1.016 671 S CA 0.892 58.842 58.200 -0.418 0.000 0.974 671 S CB -0.499 62.354 63.200 -0.579 0.000 0.786 671 S HN 0.412 nan 8.310 nan 0.000 0.492 672 F N 1.339 121.275 119.950 -0.023 0.000 2.220 672 F HA 0.276 4.802 4.527 -0.002 0.000 0.290 672 F C 2.596 178.388 175.800 -0.014 0.000 1.080 672 F CA -0.219 57.766 58.000 -0.024 0.000 1.318 672 F CB -1.147 37.850 39.000 -0.005 0.000 1.063 672 F HN 0.024 nan 8.300 nan 0.000 0.498 673 V N 1.660 121.676 119.914 0.170 0.000 2.332 673 V HA -0.309 3.810 4.120 -0.002 0.000 0.248 673 V C 2.370 178.500 176.094 0.060 0.000 1.055 673 V CA 2.356 64.725 62.300 0.116 0.000 1.038 673 V CB -0.921 30.969 31.823 0.112 0.000 0.651 673 V HN 0.366 nan 8.190 nan 0.000 0.450 674 R N 0.883 121.397 120.500 0.023 0.000 2.328 674 R HA -0.045 4.294 4.340 -0.002 0.000 0.207 674 R C 1.563 177.860 176.300 -0.006 0.000 1.056 674 R CA 1.111 57.214 56.100 0.005 0.000 1.016 674 R CB -0.304 29.985 30.300 -0.019 0.000 0.872 674 R HN 0.399 nan 8.270 nan 0.000 0.471 675 K N 1.234 121.629 120.400 -0.008 0.000 2.387 675 K HA 0.229 4.548 4.320 -0.002 0.000 0.203 675 K C 0.408 177.071 176.600 0.106 0.000 1.030 675 K CA -0.191 56.094 56.287 -0.003 0.000 1.099 675 K CB 0.636 33.012 32.500 -0.207 0.000 0.863 675 K HN 0.318 nan 8.250 nan 0.000 0.529 676 I N -1.089 119.477 120.570 -0.006 0.000 2.566 676 I HA 0.329 4.498 4.170 -0.002 0.000 0.303 676 I C -2.070 173.921 176.117 -0.210 0.000 0.983 676 I CA -2.318 58.876 61.300 -0.178 0.000 1.235 676 I CB 1.403 39.211 38.000 -0.319 0.000 1.386 676 I HN -0.215 nan 8.210 nan 0.000 0.494 677 P HA 0.182 nan 4.420 nan 0.000 0.255 677 P C 0.991 178.160 177.300 -0.218 0.000 1.248 677 P CA 0.307 63.108 63.100 -0.498 0.000 0.807 677 P CB 0.558 31.931 31.700 -0.544 0.000 1.150 678 A N 0.118 122.861 122.820 -0.129 0.000 1.877 678 A HA -0.138 4.181 4.320 -0.002 0.000 0.216 678 A C 0.598 178.030 177.584 -0.253 0.000 1.186 678 A CA 1.119 53.044 52.037 -0.186 0.000 0.620 678 A CB -1.561 17.296 19.000 -0.239 0.000 0.822 678 A HN 0.286 nan 8.150 nan 0.000 0.443 679 H N -0.506 118.526 119.070 -0.063 0.000 2.652 679 H HA 0.324 4.880 4.556 -0.002 0.000 0.298 679 H C -1.841 173.464 175.328 -0.038 0.000 1.076 679 H CA -1.824 54.202 56.048 -0.036 0.000 1.360 679 H CB 0.733 30.485 29.762 -0.017 0.000 1.421 679 H HN 0.146 nan 8.280 nan 0.000 0.464 680 P HA -0.238 nan 4.420 nan 0.000 0.215 680 P C 1.787 179.108 177.300 0.035 0.000 1.153 680 P CA 1.424 64.540 63.100 0.026 0.000 0.853 680 P CB 0.365 32.074 31.700 0.015 0.000 0.788 681 S N -0.633 115.097 115.700 0.051 0.000 2.348 681 S HA -0.203 4.265 4.470 -0.002 0.000 0.221 681 S C 1.857 176.466 174.600 0.016 0.000 1.033 681 S CA 1.613 59.829 58.200 0.028 0.000 1.010 681 S CB -0.837 62.386 63.200 0.039 0.000 0.891 681 S HN 0.022 nan 8.310 nan 0.000 0.442 682 E N 0.391 120.632 120.200 0.068 0.000 2.110 682 E HA -0.049 4.300 4.350 -0.002 0.000 0.193 682 E C 2.250 178.868 176.600 0.030 0.000 0.988 682 E CA 1.671 58.126 56.400 0.091 0.000 0.804 682 E CB -0.569 29.227 29.700 0.160 0.000 0.745 682 E HN 0.516 nan 8.360 nan 0.000 0.458 683 T N 0.896 115.459 114.554 0.015 0.000 2.777 683 T HA -0.201 4.148 4.350 -0.002 0.000 0.266 683 T C 1.880 176.612 174.700 0.054 0.000 1.040 683 T CA 1.543 63.638 62.100 -0.008 0.000 1.141 683 T CB -0.260 68.561 68.868 -0.079 0.000 0.868 683 T HN 0.405 nan 8.240 nan 0.000 0.444 684 Q N 0.750 120.565 119.800 0.024 0.000 2.167 684 Q HA -0.029 4.310 4.340 -0.002 0.000 0.202 684 Q C 2.198 178.177 176.000 -0.034 0.000 0.970 684 Q CA 1.319 57.130 55.803 0.014 0.000 0.855 684 Q CB -0.660 28.078 28.738 0.001 0.000 0.911 684 Q HN 0.464 nan 8.270 nan 0.000 0.438 685 I N 0.788 121.294 120.570 -0.107 0.000 2.226 685 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 685 I C 2.269 178.296 176.117 -0.150 0.000 1.100 685 I CA 0.935 62.093 61.300 -0.236 0.000 1.374 685 I CB -0.198 37.462 38.000 -0.567 0.000 1.057 685 I HN 0.112 nan 8.210 nan 0.000 0.413 686 V N 0.890 120.771 119.914 -0.054 0.000 2.307 686 V HA -0.272 3.847 4.120 -0.002 0.000 0.245 686 V C 2.684 178.827 176.094 0.081 0.000 1.045 686 V CA 2.544 64.877 62.300 0.056 0.000 1.024 686 V CB -1.089 30.826 31.823 0.154 0.000 0.651 686 V HN 0.634 nan 8.190 nan 0.000 0.449 687 T N -3.160 111.455 114.554 0.101 0.000 2.867 687 T HA -0.178 4.170 4.350 -0.002 0.000 0.268 687 T C 1.785 176.502 174.700 0.028 0.000 1.057 687 T CA 1.801 63.944 62.100 0.073 0.000 1.136 687 T CB -0.623 68.301 68.868 0.093 0.000 0.874 687 T HN 0.441 nan 8.240 nan 0.000 0.466 688 T N 2.339 116.902 114.554 0.015 0.000 2.708 688 T HA 0.094 4.443 4.350 -0.002 0.000 0.266 688 T C 1.922 176.638 174.700 0.027 0.000 1.037 688 T CA 1.283 63.386 62.100 0.006 0.000 1.146 688 T CB -0.478 68.379 68.868 -0.019 0.000 0.865 688 T HN 0.378 nan 8.240 nan 0.000 0.435 689 I N 0.904 121.501 120.570 0.045 0.000 2.208 689 I HA -0.183 3.986 4.170 -0.002 0.000 0.245 689 I C 2.295 178.432 176.117 0.033 0.000 1.097 689 I CA 1.288 62.646 61.300 0.096 0.000 1.363 689 I CB -0.464 37.632 38.000 0.160 0.000 1.051 689 I HN 0.212 nan 8.210 nan 0.000 0.413 690 L N 0.368 121.604 121.223 0.021 0.000 2.046 690 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 690 L C 2.833 179.692 176.870 -0.018 0.000 1.077 690 L CA 1.401 56.237 54.840 -0.008 0.000 0.747 690 L CB -0.751 41.299 42.059 -0.016 0.000 0.896 690 L HN 0.269 nan 8.230 nan 0.000 0.432 691 A N -0.006 122.809 122.820 -0.008 0.000 1.898 691 A HA -0.118 4.201 4.320 -0.002 0.000 0.216 691 A C 2.259 179.839 177.584 -0.007 0.000 1.181 691 A CA 1.069 53.100 52.037 -0.011 0.000 0.620 691 A CB -0.569 18.428 19.000 -0.006 0.000 0.819 691 A HN 0.311 nan 8.150 nan 0.000 0.442 692 L N -0.637 120.588 121.223 0.003 0.000 1.989 692 L HA -0.262 4.077 4.340 -0.002 0.000 0.211 692 L C 3.147 180.003 176.870 -0.023 0.000 1.071 692 L CA 1.364 56.206 54.840 0.003 0.000 0.749 692 L CB -0.599 41.479 42.059 0.032 0.000 0.890 692 L HN 0.453 nan 8.230 nan 0.000 0.431 693 A N -0.219 122.574 122.820 -0.045 0.000 1.902 693 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 693 A C 2.357 179.922 177.584 -0.032 0.000 1.181 693 A CA 1.517 53.519 52.037 -0.059 0.000 0.623 693 A CB -0.517 18.441 19.000 -0.070 0.000 0.818 693 A HN 0.326 nan 8.150 nan 0.000 0.443 694 R N -1.074 119.409 120.500 -0.029 0.000 2.083 694 R HA -0.150 4.189 4.340 -0.002 0.000 0.237 694 R C 2.370 178.662 176.300 -0.014 0.000 1.137 694 R CA 1.400 57.486 56.100 -0.024 0.000 0.951 694 R CB -0.723 29.560 30.300 -0.028 0.000 0.851 694 R HN 0.544 nan 8.270 nan 0.000 0.434 695 G N 0.556 109.349 108.800 -0.010 0.000 2.443 695 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.219 695 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.219 695 G C 1.303 176.203 174.900 0.001 0.000 1.131 695 G CA 0.208 45.307 45.100 -0.003 0.000 0.775 695 G HN 0.157 nan 8.290 nan 0.000 0.547 696 L N 0.518 121.740 121.223 -0.001 0.000 2.592 696 L HA 0.297 4.636 4.340 -0.002 0.000 0.227 696 L C 1.603 178.480 176.870 0.012 0.000 1.127 696 L CA 0.108 54.950 54.840 0.005 0.000 0.884 696 L CB -0.543 41.514 42.059 -0.004 0.000 1.065 696 L HN 0.371 nan 8.230 nan 0.000 0.457 700 V N 1.717 121.679 119.914 0.080 0.000 2.540 700 V HA 0.429 4.548 4.120 -0.002 0.000 0.302 700 V C -0.470 175.735 176.094 0.185 0.000 1.035 700 V CA -0.795 61.556 62.300 0.086 0.000 0.873 700 V CB 1.776 33.607 31.823 0.013 0.000 0.992 700 V HN 0.429 nan 8.190 nan 0.000 0.428 701 V N 3.739 123.774 119.914 0.202 0.000 2.398 701 V HA 0.678 4.797 4.120 -0.002 0.000 0.286 701 V C 0.511 176.694 176.094 0.149 0.000 1.026 701 V CA -0.577 61.855 62.300 0.220 0.000 0.868 701 V CB 1.699 33.636 31.823 0.190 0.000 0.982 701 V HN 0.992 nan 8.190 nan 0.000 0.443 702 A N 4.496 127.393 122.820 0.127 0.000 2.302 702 A HA 0.499 4.818 4.320 -0.002 0.000 0.295 702 A C 0.153 177.807 177.584 0.117 0.000 1.235 702 A CA -0.361 51.747 52.037 0.117 0.000 0.876 702 A CB 0.041 19.097 19.000 0.092 0.000 1.133 702 A HN 0.837 nan 8.150 nan 0.000 0.533 703 E N 1.049 121.321 120.200 0.119 0.000 2.277 703 E HA 0.453 4.802 4.350 -0.002 0.000 0.274 703 E C 0.849 177.502 176.600 0.088 0.000 1.022 703 E CA 0.483 56.944 56.400 0.103 0.000 0.853 703 E CB 1.040 30.797 29.700 0.095 0.000 1.086 703 E HN 1.255 nan 8.360 nan 0.000 0.397 704 G N 3.088 111.937 108.800 0.082 0.000 2.149 704 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.235 704 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.235 704 G C 0.194 175.140 174.900 0.077 0.000 1.018 704 G CA -0.258 44.882 45.100 0.067 0.000 0.728 704 G HN 0.513 nan 8.290 nan 0.000 0.508 705 I N 0.320 120.950 120.570 0.100 0.000 2.662 705 I HA 0.106 4.275 4.170 -0.002 0.000 0.285 705 I C 1.356 177.539 176.117 0.110 0.000 1.161 705 I CA 0.686 62.057 61.300 0.119 0.000 1.415 705 I CB 0.572 38.670 38.000 0.164 0.000 1.385 705 I HN 0.300 nan 8.210 nan 0.000 0.552 706 E N 2.861 123.117 120.200 0.093 0.000 2.434 706 E HA 0.044 4.393 4.350 -0.002 0.000 0.207 706 E C 0.268 176.911 176.600 0.072 0.000 0.929 706 E CA 0.229 56.673 56.400 0.073 0.000 1.001 706 E CB 0.798 30.529 29.700 0.053 0.000 1.016 706 E HN 0.795 nan 8.360 nan 0.000 0.502 707 T N -3.274 111.332 114.554 0.088 0.000 2.906 707 T HA 0.598 4.947 4.350 -0.002 0.000 0.295 707 T C 0.816 175.581 174.700 0.109 0.000 1.075 707 T CA -0.335 61.812 62.100 0.078 0.000 1.005 707 T CB 1.909 70.814 68.868 0.063 0.000 1.136 707 T HN -0.087 nan 8.240 nan 0.000 0.498 708 A N 0.386 123.252 122.820 0.077 0.000 2.015 708 A HA -0.044 4.275 4.320 -0.002 0.000 0.219 708 A C 2.273 179.938 177.584 0.136 0.000 1.163 708 A CA 1.767 53.852 52.037 0.080 0.000 0.646 708 A CB -0.971 18.040 19.000 0.017 0.000 0.806 708 A HN 0.959 nan 8.150 nan 0.000 0.448 709 Q N -0.542 119.326 119.800 0.114 0.000 2.079 709 Q HA -0.243 4.096 4.340 -0.002 0.000 0.200 709 Q C 2.154 178.260 176.000 0.177 0.000 0.974 709 Q CA 1.785 57.664 55.803 0.126 0.000 0.840 709 Q CB -0.152 28.634 28.738 0.079 0.000 0.898 709 Q HN 0.795 nan 8.270 nan 0.000 0.430 710 Q N -0.814 119.082 119.800 0.160 0.000 2.050 710 Q HA -0.214 4.125 4.340 -0.002 0.000 0.202 710 Q C 1.823 177.968 176.000 0.240 0.000 0.980 710 Q CA 1.741 57.649 55.803 0.176 0.000 0.840 710 Q CB -0.293 28.523 28.738 0.129 0.000 0.898 710 Q HN 0.474 nan 8.270 nan 0.000 0.424 711 Y N 0.735 121.103 120.300 0.113 0.000 2.114 711 Y HA -0.342 4.206 4.550 -0.002 0.000 0.282 711 Y C 2.229 178.189 175.900 0.100 0.000 1.165 711 Y CA 1.664 59.823 58.100 0.098 0.000 1.148 711 Y CB -0.217 38.286 38.460 0.071 0.000 0.972 711 Y HN 0.140 nan 8.280 nan 0.000 0.504 712 A N -0.413 122.622 122.820 0.358 0.000 1.898 712 A HA -0.186 4.133 4.320 -0.002 0.000 0.216 712 A C 2.121 179.804 177.584 0.165 0.000 1.181 712 A CA 1.350 53.536 52.037 0.247 0.000 0.620 712 A CB -1.471 17.649 19.000 0.199 0.000 0.819 712 A HN 0.634 nan 8.150 nan 0.000 0.442 713 F N 0.727 120.714 119.950 0.062 0.000 2.065 713 F HA -0.231 4.295 4.527 -0.002 0.000 0.298 713 F C 1.964 177.766 175.800 0.004 0.000 1.112 713 F CA 2.124 60.143 58.000 0.033 0.000 1.212 713 F CB -0.335 38.689 39.000 0.040 0.000 0.975 713 F HN 0.154 nan 8.300 nan 0.000 0.476 714 L N -0.126 121.185 121.223 0.147 0.000 2.046 714 L HA -0.220 4.118 4.340 -0.002 0.000 0.208 714 L C 2.730 179.520 176.870 -0.133 0.000 1.077 714 L CA 1.700 56.540 54.840 0.001 0.000 0.747 714 L CB -0.741 41.331 42.059 0.023 0.000 0.896 714 L HN 0.107 nan 8.230 nan 0.000 0.432 715 R N 0.209 120.626 120.500 -0.138 0.000 2.081 715 R HA -0.165 4.174 4.340 -0.002 0.000 0.235 715 R C 1.367 177.595 176.300 -0.119 0.000 1.131 715 R CA 1.682 57.697 56.100 -0.140 0.000 0.960 715 R CB -0.153 30.097 30.300 -0.083 0.000 0.856 715 R HN 0.319 nan 8.270 nan 0.000 0.436 716 D N -0.015 120.311 120.400 -0.123 0.000 2.378 716 D HA -0.063 4.576 4.640 -0.002 0.000 0.227 716 D C 0.710 176.894 176.300 -0.193 0.000 1.012 716 D CA 0.781 54.700 54.000 -0.135 0.000 0.905 716 D CB 0.127 40.855 40.800 -0.121 0.000 0.895 716 D HN 0.188 nan 8.370 nan 0.000 0.532 717 R N -1.224 119.140 120.500 -0.228 0.000 2.596 717 R HA 0.264 4.603 4.340 -0.002 0.000 0.369 717 R C 0.991 177.197 176.300 -0.157 0.000 1.042 717 R CA 0.203 56.168 56.100 -0.225 0.000 1.120 717 R CB 1.006 31.107 30.300 -0.332 0.000 1.353 717 R HN 0.024 nan 8.270 nan 0.000 0.564 718 G N 0.728 109.442 108.800 -0.144 0.000 2.148 718 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.254 718 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.254 718 G C 0.245 175.053 174.900 -0.153 0.000 0.981 718 G CA 0.250 45.269 45.100 -0.135 0.000 0.670 718 G HN 0.449 nan 8.290 nan 0.000 0.528 719 C N 0.994 120.205 119.300 -0.149 0.000 2.648 719 C HA 0.438 4.897 4.460 -0.002 0.000 0.406 719 C C 2.045 176.895 174.990 -0.233 0.000 1.406 719 C CA 0.572 59.503 59.018 -0.146 0.000 1.610 719 C CB -0.495 27.190 27.740 -0.092 0.000 2.451 719 C HN 0.618 nan 8.230 nan 0.000 0.608 720 E N 3.073 123.058 120.200 -0.359 0.000 2.051 720 E HA 0.007 4.356 4.350 -0.002 0.000 0.192 720 E C -0.120 176.036 176.600 -0.739 0.000 0.991 720 E CA 1.637 57.590 56.400 -0.745 0.000 0.799 720 E CB 0.064 28.979 29.700 -1.309 0.000 0.748 720 E HN 0.734 nan 8.360 nan 0.000 0.449 721 F N -1.635 118.296 119.950 -0.031 0.000 2.603 721 F HA 0.710 5.237 4.527 -0.001 0.000 0.317 721 F C 0.425 176.207 175.800 -0.030 0.000 1.066 721 F CA -1.114 56.874 58.000 -0.020 0.000 0.941 721 F CB 2.084 41.093 39.000 0.016 0.000 1.291 721 F HN -0.147 nan 8.300 nan 0.000 0.472 722 G N 0.463 109.387 108.800 0.207 0.000 2.718 722 G HA2 0.615 4.574 3.960 -0.002 0.000 0.295 722 G HA3 0.615 4.574 3.960 -0.002 0.000 0.295 722 G C -2.296 172.689 174.900 0.142 0.000 1.421 722 G CA -0.815 44.352 45.100 0.113 0.000 0.902 722 G HN 0.767 nan 8.290 nan 0.000 0.501 723 Q N -0.241 119.638 119.800 0.132 0.000 2.340 723 Q HA 0.770 5.109 4.340 -0.002 0.000 0.276 723 Q C -0.600 175.476 176.000 0.127 0.000 1.048 723 Q CA -0.905 54.978 55.803 0.135 0.000 0.832 723 Q CB 2.553 31.369 28.738 0.129 0.000 1.373 723 Q HN 1.804 nan 8.270 nan 0.000 0.409 724 G N 1.370 110.247 108.800 0.127 0.000 2.355 724 G HA2 0.112 4.071 3.960 -0.002 0.000 0.296 724 G HA3 0.112 4.071 3.960 -0.002 0.000 0.296 724 G C -0.678 174.284 174.900 0.103 0.000 1.507 724 G CA -0.718 44.449 45.100 0.112 0.000 0.823 724 G HN 0.505 nan 8.290 nan 0.000 0.569 725 N N -0.833 117.918 118.700 0.086 0.000 2.364 725 N HA -0.029 4.710 4.740 -0.002 0.000 0.183 725 N C 1.507 177.056 175.510 0.066 0.000 1.022 725 N CA 0.295 53.389 53.050 0.073 0.000 0.883 725 N CB -0.326 38.198 38.487 0.062 0.000 0.965 725 N HN 0.551 nan 8.380 nan 0.000 0.438 729 T N 2.915 117.521 114.554 0.086 0.000 2.748 729 T HA 0.476 4.825 4.350 -0.002 0.000 0.304 729 T C -2.697 172.088 174.700 0.141 0.000 1.041 729 T CA -1.022 61.140 62.100 0.105 0.000 1.033 729 T CB -0.463 68.461 68.868 0.094 0.000 0.995 729 T HN 0.405 nan 8.240 nan 0.000 0.536 730 P HA 0.150 nan 4.420 nan 0.000 0.265 730 P C -0.447 176.971 177.300 0.197 0.000 1.193 730 P CA 0.103 63.329 63.100 0.210 0.000 0.765 730 P CB 0.300 32.129 31.700 0.215 0.000 0.823 731 Q N 1.455 121.362 119.800 0.179 0.000 2.365 731 Q HA 0.598 4.936 4.340 -0.002 0.000 0.269 731 Q C -0.195 175.706 176.000 -0.164 0.000 1.061 731 Q CA -0.915 54.913 55.803 0.041 0.000 0.816 731 Q CB 2.427 31.285 28.738 0.200 0.000 1.325 731 Q HN 0.458 nan 8.270 nan 0.000 0.446 732 A N 1.188 123.734 122.820 -0.455 0.000 2.492 732 A HA 0.359 4.678 4.320 -0.002 0.000 0.236 732 A C 1.232 178.916 177.584 0.166 0.000 1.078 732 A CA 0.681 52.543 52.037 -0.292 0.000 0.773 732 A CB 0.068 18.964 19.000 -0.173 0.000 1.023 732 A HN 0.901 nan 8.150 nan 0.000 0.504 733 A N 0.792 123.809 122.820 0.329 0.000 1.903 733 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 733 A C 1.636 179.477 177.584 0.429 0.000 1.191 733 A CA 2.402 54.741 52.037 0.504 0.000 0.638 733 A CB -0.748 18.496 19.000 0.408 0.000 0.823 733 A HN 0.829 nan 8.150 nan 0.000 0.451 734 D N -0.277 120.278 120.400 0.258 0.000 2.117 734 D HA -0.027 4.612 4.640 -0.002 0.000 0.197 734 D C 2.253 178.611 176.300 0.096 0.000 0.987 734 D CA 1.522 55.624 54.000 0.170 0.000 0.829 734 D CB -0.473 40.396 40.800 0.116 0.000 0.961 734 D HN 0.442 nan 8.370 nan 0.000 0.460 735 A N 0.191 123.064 122.820 0.089 0.000 1.902 735 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 735 A C 2.132 179.734 177.584 0.029 0.000 1.181 735 A CA 0.922 52.984 52.037 0.042 0.000 0.623 735 A CB -0.999 18.021 19.000 0.034 0.000 0.818 735 A HN 0.250 nan 8.150 nan 0.000 0.443 736 F N 0.855 120.773 119.950 -0.054 0.000 2.102 736 F HA -0.099 4.427 4.527 -0.001 0.000 0.298 736 F C 2.541 178.114 175.800 -0.377 0.000 1.105 736 F CA 1.450 59.360 58.000 -0.151 0.000 1.239 736 F CB -0.242 38.718 39.000 -0.066 0.000 0.991 736 F HN 0.247 nan 8.300 nan 0.000 0.474 737 A N -0.933 121.744 122.820 -0.238 0.000 1.969 737 A HA -0.139 4.180 4.320 -0.002 0.000 0.218 737 A C 2.305 179.690 177.584 -0.332 0.000 1.169 737 A CA 1.763 53.480 52.037 -0.533 0.000 0.635 737 A CB -1.124 17.601 19.000 -0.459 0.000 0.810 737 A HN 0.416 nan 8.150 nan 0.000 0.445 738 S N -0.037 115.545 115.700 -0.198 0.000 2.370 738 S HA -0.134 4.335 4.470 -0.002 0.000 0.226 738 S C 1.790 176.270 174.600 -0.201 0.000 1.033 738 S CA 1.541 59.648 58.200 -0.156 0.000 1.011 738 S CB -0.455 62.688 63.200 -0.095 0.000 0.852 738 S HN 0.560 nan 8.310 nan 0.000 0.457 739 L N 0.982 122.040 121.223 -0.276 0.000 2.083 739 L HA -0.098 4.241 4.340 -0.002 0.000 0.209 739 L C 2.209 178.883 176.870 -0.326 0.000 1.083 739 L CA 0.976 55.631 54.840 -0.308 0.000 0.752 739 L CB -0.668 41.142 42.059 -0.416 0.000 0.899 739 L HN 0.298 nan 8.230 nan 0.000 0.433 740 L N -0.484 120.489 121.223 -0.416 0.000 2.046 740 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 740 L C 2.271 179.006 176.870 -0.224 0.000 1.077 740 L CA 1.087 55.721 54.840 -0.343 0.000 0.747 740 L CB -0.730 41.077 42.059 -0.421 0.000 0.896 740 L HN 0.280 nan 8.230 nan 0.000 0.432 741 D N 0.191 120.466 120.400 -0.207 0.000 2.123 741 D HA -0.159 4.480 4.640 -0.002 0.000 0.196 741 D C 2.364 178.598 176.300 -0.109 0.000 0.992 741 D CA 1.232 55.150 54.000 -0.136 0.000 0.833 741 D CB -0.126 40.605 40.800 -0.116 0.000 0.954 741 D HN 0.253 nan 8.370 nan 0.000 0.455 742 R N 0.224 120.653 120.500 -0.119 0.000 2.092 742 R HA -0.081 4.258 4.340 -0.002 0.000 0.231 742 R C 2.333 178.582 176.300 -0.086 0.000 1.119 742 R CA 0.915 56.959 56.100 -0.093 0.000 0.970 742 R CB -0.178 30.065 30.300 -0.095 0.000 0.864 742 R HN 0.275 nan 8.270 nan 0.000 0.440 743 Q N 1.358 121.094 119.800 -0.106 0.000 2.079 743 Q HA -0.197 4.142 4.340 -0.002 0.000 0.200 743 Q C 2.037 177.995 176.000 -0.070 0.000 0.974 743 Q CA 1.589 57.339 55.803 -0.089 0.000 0.840 743 Q CB 0.071 28.741 28.738 -0.113 0.000 0.898 743 Q HN 0.147 nan 8.270 nan 0.000 0.430 744 K N -0.394 119.960 120.400 -0.076 0.000 2.057 744 K HA -0.135 4.184 4.320 -0.002 0.000 0.207 744 K C 1.900 178.473 176.600 -0.044 0.000 1.049 744 K CA 1.180 57.433 56.287 -0.057 0.000 0.931 744 K CB -0.190 32.273 32.500 -0.061 0.000 0.714 744 K HN 0.291 nan 8.250 nan 0.000 0.440 745 A N 0.788 123.579 122.820 -0.048 0.000 1.929 745 A HA 0.009 4.328 4.320 -0.002 0.000 0.216 745 A C 1.284 178.848 177.584 -0.033 0.000 1.176 745 A CA 0.837 52.851 52.037 -0.038 0.000 0.628 745 A CB -0.275 18.701 19.000 -0.040 0.000 0.816 745 A HN 0.291 nan 8.150 nan 0.000 0.444 746 S N 0.000 115.677 115.700 -0.038 0.000 2.498 746 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 746 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 746 S CB 0.000 63.179 63.200 -0.036 0.000 0.593 746 S HN 0.000 nan 8.310 nan 0.000 0.517