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 3h52_1_C DATA FIRST_RESID 527 DATA SEQUENCE MLTPTLVSLL EVIEPEVLYA GYDSSVPDST WRIMTTLNML GGRQVIAAVK DATA SEQUENCE WAKAIPGFRN LHLDDQMTLL QYSWMSLMAF ALGWRSYRQS SANLLCFAPD DATA SEQUENCE LIINEQRMTL PDMYDQCKHM LYVSSELHRL QVSYEEYLCM KTLLLLSSVP DATA SEQUENCE KDGLKSQALF DAIRMTYIKE LGKAIVKREG NSSQNSQRFY QLTKLLDSMH DATA SEQUENCE EVVENLLNYC FQTFXXXXXX XXXXXXXAEI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 527 M C 0.000 176.301 176.300 0.001 0.000 1.140 527 M CA 0.000 55.301 55.300 0.001 0.000 0.988 527 M CB 0.000 32.601 32.600 0.001 0.000 1.302 528 L N 1.819 123.043 121.223 0.001 0.000 2.381 528 L HA 0.887 5.226 4.340 -0.001 0.000 0.274 528 L C 0.024 176.895 176.870 0.001 0.000 0.988 528 L CA -0.222 54.618 54.840 0.001 0.000 0.824 528 L CB 0.633 42.693 42.059 0.001 0.000 1.263 528 L HN 0.655 nan 8.230 nan 0.000 0.410 529 T N 1.455 116.010 114.554 0.001 0.000 2.897 529 T HA 0.717 5.067 4.350 -0.001 0.000 0.294 529 T C -1.576 173.125 174.700 0.001 0.000 1.004 529 T CA -0.963 61.137 62.100 0.001 0.000 1.106 529 T CB 0.576 69.445 68.868 0.001 0.000 0.949 529 T HN 0.725 nan 8.240 nan 0.000 0.520 530 P HA 0.354 nan 4.420 nan 0.000 0.277 530 P C -0.034 177.267 177.300 0.001 0.000 1.271 530 P CA -0.666 62.434 63.100 0.001 0.000 0.795 530 P CB 0.137 31.838 31.700 0.001 0.000 1.101 531 T N 0.655 115.209 114.554 0.001 0.000 2.802 531 T HA 0.003 4.352 4.350 -0.001 0.000 0.305 531 T C 1.317 176.018 174.700 0.000 0.000 1.053 531 T CA -0.421 61.679 62.100 0.000 0.000 1.058 531 T CB 0.176 69.044 68.868 0.000 0.000 0.988 531 T HN 0.229 nan 8.240 nan 0.000 0.539 532 L N 2.348 123.571 121.223 0.000 0.000 1.971 532 L HA -0.119 4.221 4.340 -0.001 0.000 0.215 532 L C 2.625 179.495 176.870 0.000 0.000 1.072 532 L CA 1.722 56.562 54.840 0.000 0.000 0.758 532 L CB -1.064 40.995 42.059 0.000 0.000 0.889 532 L HN 0.601 nan 8.230 nan 0.000 0.433 533 V N -1.202 118.712 119.914 -0.000 0.000 2.317 533 V HA -0.364 3.756 4.120 -0.001 0.000 0.251 533 V C 2.793 178.887 176.094 -0.000 0.000 1.065 533 V CA 2.052 64.351 62.300 -0.001 0.000 1.049 533 V CB -0.793 31.029 31.823 -0.001 0.000 0.651 533 V HN 0.624 nan 8.190 nan 0.000 0.450 534 S N -0.808 114.893 115.700 0.000 0.000 2.368 534 S HA -0.143 4.327 4.470 -0.001 0.000 0.225 534 S C 1.874 176.475 174.600 0.001 0.000 1.030 534 S CA 1.325 59.526 58.200 0.001 0.000 0.999 534 S CB -0.244 62.957 63.200 0.001 0.000 0.844 534 S HN 0.346 nan 8.310 nan 0.000 0.459 535 L N 1.821 123.044 121.223 0.001 0.000 2.042 535 L HA 0.019 4.359 4.340 -0.001 0.000 0.210 535 L C 2.183 179.054 176.870 0.001 0.000 1.076 535 L CA 1.532 56.373 54.840 0.001 0.000 0.749 535 L CB -1.195 40.865 42.059 0.001 0.000 0.893 535 L HN 0.381 nan 8.230 nan 0.000 0.432 536 L N -0.973 120.250 121.223 0.000 0.000 2.265 536 L HA -0.197 4.143 4.340 -0.001 0.000 0.215 536 L C 2.392 179.262 176.870 -0.000 0.000 1.117 536 L CA 0.988 55.828 54.840 -0.000 0.000 0.782 536 L CB -0.420 41.639 42.059 -0.001 0.000 0.914 536 L HN 0.417 nan 8.230 nan 0.000 0.441 537 E N 0.275 120.476 120.200 0.000 0.000 2.112 537 E HA -0.125 4.225 4.350 -0.001 0.000 0.190 537 E C 2.133 178.734 176.600 0.002 0.000 0.979 537 E CA 0.768 57.168 56.400 0.000 0.000 0.814 537 E CB 0.292 29.992 29.700 0.000 0.000 0.762 537 E HN 0.277 nan 8.360 nan 0.000 0.460 538 V N 2.201 122.116 119.914 0.002 0.000 2.453 538 V HA -0.185 3.935 4.120 -0.001 0.000 0.247 538 V C 2.378 178.474 176.094 0.004 0.000 1.048 538 V CA 1.654 63.956 62.300 0.004 0.000 1.049 538 V CB -0.618 31.207 31.823 0.004 0.000 0.672 538 V HN 0.487 nan 8.190 nan 0.000 0.457 539 I N -1.377 119.195 120.570 0.003 0.000 3.793 539 I HA 0.274 4.444 4.170 -0.001 0.000 0.315 539 I C 0.836 176.955 176.117 0.003 0.000 1.275 539 I CA -0.025 61.277 61.300 0.004 0.000 1.214 539 I CB -0.118 37.884 38.000 0.003 0.000 1.018 539 I HN 0.102 nan 8.210 nan 0.000 0.439 540 E N 4.178 124.380 120.200 0.002 0.000 2.406 540 E HA 0.226 4.576 4.350 -0.001 0.000 0.258 540 E C -2.089 174.513 176.600 0.003 0.000 1.043 540 E CA -1.752 54.649 56.400 0.001 0.000 0.929 540 E CB 0.256 29.954 29.700 -0.002 0.000 0.969 540 E HN 0.294 nan 8.360 nan 0.000 0.462 541 P HA 0.063 nan 4.420 nan 0.000 0.272 541 P C -0.729 176.577 177.300 0.010 0.000 1.240 541 P CA -0.214 62.891 63.100 0.009 0.000 0.791 541 P CB 0.474 32.179 31.700 0.009 0.000 0.978 542 E N 0.490 120.702 120.200 0.021 0.000 2.351 542 E HA 0.052 4.401 4.350 -0.001 0.000 0.266 542 E C -0.016 176.599 176.600 0.025 0.000 1.031 542 E CA -0.127 56.292 56.400 0.032 0.000 0.911 542 E CB 0.201 29.934 29.700 0.054 0.000 0.986 542 E HN 0.146 nan 8.360 nan 0.000 0.446 543 V N 4.875 124.786 119.914 -0.004 0.000 2.780 543 V HA -0.201 3.918 4.120 -0.001 0.000 0.301 543 V C 0.840 176.909 176.094 -0.043 0.000 1.168 543 V CA 0.833 63.096 62.300 -0.061 0.000 1.305 543 V CB -0.092 31.648 31.823 -0.140 0.000 0.858 543 V HN 0.475 nan 8.190 nan 0.000 0.502 544 L N 6.481 127.673 121.223 -0.051 0.000 2.326 544 L HA 0.385 4.725 4.340 -0.001 0.000 0.278 544 L C -0.460 176.379 176.870 -0.052 0.000 1.092 544 L CA -0.237 54.611 54.840 0.014 0.000 0.810 544 L CB 0.779 42.849 42.059 0.018 0.000 1.153 544 L HN 0.530 nan 8.230 nan 0.000 0.439 545 Y N 0.893 121.201 120.300 0.013 0.000 2.310 545 Y HA 0.240 4.790 4.550 -0.000 0.000 0.326 545 Y C 0.979 176.896 175.900 0.028 0.000 1.151 545 Y CA -0.173 57.938 58.100 0.018 0.000 1.195 545 Y CB 1.827 40.301 38.460 0.024 0.000 1.210 545 Y HN 0.685 nan 8.280 nan 0.000 0.483 546 A N 2.421 125.339 122.820 0.164 0.000 2.066 546 A HA 0.221 4.540 4.320 -0.001 0.000 0.218 546 A C 1.672 179.359 177.584 0.173 0.000 1.157 546 A CA 0.901 53.013 52.037 0.125 0.000 0.670 546 A CB -1.066 17.971 19.000 0.062 0.000 0.804 546 A HN 1.451 nan 8.150 nan 0.000 0.453 547 G N -1.971 106.950 108.800 0.201 0.000 2.289 547 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.280 547 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.280 547 G C -0.217 174.776 174.900 0.155 0.000 1.089 547 G CA 0.393 45.591 45.100 0.164 0.000 0.939 547 G HN 0.987 nan 8.290 nan 0.000 0.499 548 Y N 0.480 120.769 120.300 -0.018 0.000 2.377 548 Y HA 0.605 5.155 4.550 -0.000 0.000 0.339 548 Y C -0.609 175.197 175.900 -0.158 0.000 1.011 548 Y CA -1.437 56.570 58.100 -0.155 0.000 1.093 548 Y CB 2.111 40.489 38.460 -0.138 0.000 1.201 548 Y HN 0.101 nan 8.280 nan 0.000 0.455 549 D N 3.589 123.524 120.400 -0.776 0.000 2.472 549 D HA 0.113 4.753 4.640 -0.001 0.000 0.234 549 D C 0.637 176.605 176.300 -0.553 0.000 1.088 549 D CA 0.157 53.886 54.000 -0.451 0.000 0.882 549 D CB 1.652 42.304 40.800 -0.246 0.000 1.037 549 D HN 0.675 nan 8.370 nan 0.000 0.520 550 S N 2.041 117.615 115.700 -0.210 0.000 2.419 550 S HA -0.192 4.278 4.470 -0.001 0.000 0.235 550 S C 1.892 176.452 174.600 -0.066 0.000 1.019 550 S CA 1.969 60.140 58.200 -0.049 0.000 0.982 550 S CB 0.060 63.308 63.200 0.081 0.000 0.789 550 S HN 0.540 nan 8.310 nan 0.000 0.490 551 S N -0.053 115.609 115.700 -0.063 0.000 2.461 551 S HA 0.118 4.587 4.470 -0.001 0.000 0.228 551 S C 0.558 175.147 174.600 -0.019 0.000 1.005 551 S CA 0.065 58.251 58.200 -0.024 0.000 0.942 551 S CB -0.279 62.918 63.200 -0.004 0.000 0.776 551 S HN 0.211 nan 8.310 nan 0.000 0.514 552 V N 4.901 124.788 119.914 -0.045 0.000 2.461 552 V HA 0.401 4.521 4.120 -0.001 0.000 0.275 552 V C -1.959 174.127 176.094 -0.013 0.000 1.047 552 V CA -1.992 60.318 62.300 0.016 0.000 0.955 552 V CB 0.902 32.803 31.823 0.131 0.000 0.988 552 V HN 0.384 nan 8.190 nan 0.000 0.471 553 P HA 0.219 nan 4.420 nan 0.000 0.274 553 P C 0.160 177.500 177.300 0.067 0.000 1.231 553 P CA -0.346 62.772 63.100 0.031 0.000 0.790 553 P CB 1.003 32.727 31.700 0.040 0.000 0.951 554 D N 0.487 120.918 120.400 0.051 0.000 2.133 554 D HA -0.162 4.478 4.640 -0.001 0.000 0.195 554 D C 1.921 178.313 176.300 0.153 0.000 0.997 554 D CA 2.100 56.152 54.000 0.087 0.000 0.840 554 D CB -0.570 40.270 40.800 0.066 0.000 0.947 554 D HN 0.456 nan 8.370 nan 0.000 0.452 555 S N -0.048 115.716 115.700 0.107 0.000 2.345 555 S HA -0.166 4.303 4.470 -0.001 0.000 0.220 555 S C 2.455 177.117 174.600 0.102 0.000 1.031 555 S CA 2.094 60.350 58.200 0.094 0.000 0.996 555 S CB -1.485 61.751 63.200 0.059 0.000 0.882 555 S HN 0.431 nan 8.310 nan 0.000 0.445 556 T N 1.305 115.920 114.554 0.101 0.000 2.699 556 T HA -0.191 4.159 4.350 -0.001 0.000 0.268 556 T C 1.575 176.344 174.700 0.115 0.000 1.036 556 T CA 1.653 63.808 62.100 0.091 0.000 1.147 556 T CB -1.114 67.807 68.868 0.089 0.000 0.862 556 T HN 0.605 nan 8.240 nan 0.000 0.446 557 W N 1.679 122.969 121.300 -0.018 0.000 2.355 557 W HA -0.114 4.546 4.660 -0.001 0.000 0.309 557 W C 2.416 178.931 176.519 -0.007 0.000 1.206 557 W CA 1.422 58.751 57.345 -0.026 0.000 1.284 557 W CB -0.222 29.204 29.460 -0.056 0.000 1.145 557 W HN 0.252 nan 8.180 nan 0.000 0.502 558 R N 1.138 121.736 120.500 0.163 0.000 2.070 558 R HA -0.216 4.124 4.340 -0.001 0.000 0.233 558 R C 2.445 178.717 176.300 -0.047 0.000 1.137 558 R CA 2.582 58.720 56.100 0.064 0.000 0.945 558 R CB -1.082 29.293 30.300 0.126 0.000 0.845 558 R HN 0.436 nan 8.270 nan 0.000 0.430 559 I N -1.956 118.602 120.570 -0.019 0.000 2.179 559 I HA -0.236 3.934 4.170 -0.001 0.000 0.242 559 I C 2.258 178.334 176.117 -0.068 0.000 1.088 559 I CA 1.425 62.708 61.300 -0.027 0.000 1.357 559 I CB -0.516 37.480 38.000 -0.005 0.000 1.051 559 I HN 0.098 nan 8.210 nan 0.000 0.409 560 M N 1.749 121.285 119.600 -0.107 0.000 2.213 560 M HA -0.109 4.371 4.480 -0.001 0.000 0.263 560 M C 2.159 178.307 176.300 -0.252 0.000 1.062 560 M CA 2.037 57.250 55.300 -0.145 0.000 1.105 560 M CB -0.689 31.827 32.600 -0.139 0.000 1.385 560 M HN 0.301 nan 8.290 nan 0.000 0.417 561 T N -0.794 113.506 114.554 -0.423 0.000 2.812 561 T HA -0.076 4.273 4.350 -0.001 0.000 0.264 561 T C 1.680 176.246 174.700 -0.223 0.000 1.042 561 T CA 1.859 63.673 62.100 -0.476 0.000 1.140 561 T CB -0.399 68.023 68.868 -0.742 0.000 0.870 561 T HN 0.401 nan 8.240 nan 0.000 0.445 562 T N 2.644 117.112 114.554 -0.144 0.000 2.737 562 T HA 0.094 4.444 4.350 -0.001 0.000 0.265 562 T C 2.017 176.709 174.700 -0.013 0.000 1.038 562 T CA 0.801 62.870 62.100 -0.051 0.000 1.144 562 T CB -0.435 68.423 68.868 -0.017 0.000 0.866 562 T HN 0.230 nan 8.240 nan 0.000 0.434 563 L N 0.875 122.099 121.223 0.002 0.000 2.083 563 L HA -0.109 4.231 4.340 -0.001 0.000 0.209 563 L C 2.542 179.419 176.870 0.012 0.000 1.083 563 L CA 1.091 55.967 54.840 0.059 0.000 0.752 563 L CB -0.661 41.459 42.059 0.102 0.000 0.899 563 L HN 0.210 nan 8.230 nan 0.000 0.433 564 N N -0.048 118.624 118.700 -0.046 0.000 2.058 564 N HA -0.223 4.516 4.740 -0.001 0.000 0.191 564 N C 2.218 177.692 175.510 -0.059 0.000 1.037 564 N CA 2.336 55.346 53.050 -0.067 0.000 0.848 564 N CB -0.459 37.956 38.487 -0.121 0.000 1.021 564 N HN 0.256 nan 8.380 nan 0.000 0.422 565 M N 0.101 119.664 119.600 -0.062 0.000 2.089 565 M HA -0.081 4.398 4.480 -0.001 0.000 0.257 565 M C 2.290 178.578 176.300 -0.021 0.000 1.071 565 M CA 1.791 57.068 55.300 -0.038 0.000 1.096 565 M CB -1.690 30.894 32.600 -0.027 0.000 1.330 565 M HN 0.274 nan 8.290 nan 0.000 0.403 566 L N 0.623 121.843 121.223 -0.006 0.000 2.005 566 L HA 0.155 4.495 4.340 -0.001 0.000 0.207 566 L C 2.812 179.673 176.870 -0.014 0.000 1.072 566 L CA 2.465 57.307 54.840 0.003 0.000 0.744 566 L CB -1.413 40.665 42.059 0.032 0.000 0.895 566 L HN 0.465 nan 8.230 nan 0.000 0.433 567 G N -1.097 107.692 108.800 -0.018 0.000 2.476 567 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.218 567 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.218 567 G C 1.486 176.366 174.900 -0.033 0.000 1.164 567 G CA 0.772 45.863 45.100 -0.015 0.000 0.768 567 G HN 0.602 nan 8.290 nan 0.000 0.560 568 G N 0.027 108.793 108.800 -0.058 0.000 2.394 568 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.215 568 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.215 568 G C 1.916 176.784 174.900 -0.052 0.000 1.165 568 G CA 0.653 45.703 45.100 -0.084 0.000 0.784 568 G HN 0.421 nan 8.290 nan 0.000 0.535 569 R N -0.052 120.430 120.500 -0.030 0.000 2.105 569 R HA -0.070 4.269 4.340 -0.001 0.000 0.239 569 R C 2.785 179.082 176.300 -0.004 0.000 1.135 569 R CA 1.472 57.565 56.100 -0.012 0.000 0.967 569 R CB -0.235 30.063 30.300 -0.003 0.000 0.861 569 R HN 0.443 nan 8.270 nan 0.000 0.442 570 Q N -0.181 119.616 119.800 -0.005 0.000 2.046 570 Q HA -0.124 4.216 4.340 -0.001 0.000 0.200 570 Q C 2.203 178.214 176.000 0.020 0.000 0.975 570 Q CA 1.459 57.266 55.803 0.006 0.000 0.836 570 Q CB 0.042 28.782 28.738 0.003 0.000 0.896 570 Q HN 0.179 nan 8.270 nan 0.000 0.428 571 V N 1.041 120.961 119.914 0.010 0.000 2.343 571 V HA -0.271 3.849 4.120 -0.001 0.000 0.247 571 V C 2.103 178.197 176.094 0.001 0.000 1.051 571 V CA 1.623 63.924 62.300 0.002 0.000 1.036 571 V CB -0.438 31.306 31.823 -0.131 0.000 0.654 571 V HN 0.336 nan 8.190 nan 0.000 0.451 572 I N 0.434 120.997 120.570 -0.012 0.000 2.315 572 I HA -0.205 3.965 4.170 -0.001 0.000 0.248 572 I C 2.623 178.760 176.117 0.033 0.000 1.117 572 I CA 1.388 62.689 61.300 0.003 0.000 1.404 572 I CB -0.602 37.395 38.000 -0.005 0.000 1.071 572 I HN 0.259 nan 8.210 nan 0.000 0.419 573 A N 0.815 123.656 122.820 0.035 0.000 1.902 573 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 573 A C 2.569 180.213 177.584 0.099 0.000 1.181 573 A CA 1.890 53.960 52.037 0.055 0.000 0.623 573 A CB -0.907 18.112 19.000 0.032 0.000 0.818 573 A HN 0.416 nan 8.150 nan 0.000 0.443 574 A N -0.552 122.317 122.820 0.083 0.000 1.883 574 A HA -0.036 4.284 4.320 -0.001 0.000 0.217 574 A C 2.256 179.976 177.584 0.228 0.000 1.186 574 A CA 1.946 54.070 52.037 0.145 0.000 0.624 574 A CB -1.003 18.063 19.000 0.110 0.000 0.822 574 A HN 0.411 nan 8.150 nan 0.000 0.444 575 V N 0.291 120.278 119.914 0.122 0.000 2.307 575 V HA -0.262 3.858 4.120 -0.001 0.000 0.245 575 V C 2.549 178.671 176.094 0.047 0.000 1.045 575 V CA 2.358 64.703 62.300 0.075 0.000 1.024 575 V CB -0.681 31.173 31.823 0.052 0.000 0.651 575 V HN 0.709 nan 8.190 nan 0.000 0.449 576 K N -1.054 119.387 120.400 0.067 0.000 2.152 576 K HA -0.275 4.044 4.320 -0.001 0.000 0.206 576 K C 2.008 178.643 176.600 0.057 0.000 1.048 576 K CA 2.044 58.362 56.287 0.052 0.000 0.933 576 K CB -0.305 32.230 32.500 0.059 0.000 0.721 576 K HN 0.609 nan 8.250 nan 0.000 0.447 577 W N 1.121 122.366 121.300 -0.092 0.000 2.354 577 W HA -0.183 4.477 4.660 -0.001 0.000 0.315 577 W C 1.965 178.357 176.519 -0.211 0.000 1.206 577 W CA 2.351 59.622 57.345 -0.125 0.000 1.290 577 W CB -0.686 28.702 29.460 -0.119 0.000 1.152 577 W HN 0.122 nan 8.180 nan 0.000 0.489 578 A N 1.087 123.618 122.820 -0.482 0.000 1.908 578 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 578 A C 2.006 179.037 177.584 -0.923 0.000 1.181 578 A CA 2.100 53.449 52.037 -1.148 0.000 0.627 578 A CB -0.831 17.536 19.000 -1.056 0.000 0.818 578 A HN 0.308 nan 8.150 nan 0.000 0.445 579 K N -0.251 119.910 120.400 -0.399 0.000 2.209 579 K HA -0.060 4.259 4.320 -0.001 0.000 0.204 579 K C 1.925 178.472 176.600 -0.087 0.000 1.048 579 K CA 1.192 57.439 56.287 -0.066 0.000 0.940 579 K CB -0.447 32.063 32.500 0.016 0.000 0.729 579 K HN 0.500 nan 8.250 nan 0.000 0.451 580 A N 0.964 123.656 122.820 -0.213 0.000 2.178 580 A HA 0.104 4.423 4.320 -0.001 0.000 0.211 580 A C 1.086 178.544 177.584 -0.211 0.000 1.157 580 A CA -0.141 51.797 52.037 -0.166 0.000 0.780 580 A CB -0.132 18.784 19.000 -0.140 0.000 0.828 580 A HN 0.128 nan 8.150 nan 0.000 0.476 581 I N 2.208 122.556 120.570 -0.370 0.000 2.483 581 I HA 0.081 4.251 4.170 -0.001 0.000 0.291 581 I C -2.275 173.812 176.117 -0.050 0.000 1.112 581 I CA -1.685 59.416 61.300 -0.330 0.000 1.350 581 I CB 0.506 38.142 38.000 -0.608 0.000 1.419 581 I HN 0.043 nan 8.210 nan 0.000 0.523 582 P HA -0.067 nan 4.420 nan 0.000 0.261 582 P C 0.935 178.294 177.300 0.098 0.000 1.165 582 P CA 1.005 64.139 63.100 0.058 0.000 0.759 582 P CB 0.583 32.315 31.700 0.054 0.000 0.772 583 G N 2.824 111.667 108.800 0.072 0.000 2.659 583 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.212 583 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.212 583 G C 0.995 175.950 174.900 0.091 0.000 1.226 583 G CA 0.254 45.395 45.100 0.069 0.000 0.739 583 G HN 0.488 nan 8.290 nan 0.000 0.528 584 F N 2.222 122.162 119.950 -0.018 0.000 2.063 584 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 584 F C 2.650 178.441 175.800 -0.015 0.000 1.109 584 F CA 2.802 60.786 58.000 -0.025 0.000 1.212 584 F CB -0.149 38.788 39.000 -0.105 0.000 0.973 584 F HN 0.241 nan 8.300 nan 0.000 0.480 585 R N 0.198 120.811 120.500 0.189 0.000 2.293 585 R HA -0.125 4.214 4.340 -0.001 0.000 0.219 585 R C 0.897 177.190 176.300 -0.010 0.000 1.091 585 R CA 1.420 57.575 56.100 0.092 0.000 1.004 585 R CB -0.476 29.883 30.300 0.098 0.000 0.865 585 R HN 0.430 nan 8.270 nan 0.000 0.469 586 N N -0.743 117.943 118.700 -0.024 0.000 2.280 586 N HA 0.109 4.849 4.740 -0.001 0.000 0.192 586 N C -0.532 174.949 175.510 -0.047 0.000 1.109 586 N CA -0.221 52.813 53.050 -0.026 0.000 0.855 586 N CB 0.464 38.948 38.487 -0.005 0.000 0.974 586 N HN 0.018 nan 8.380 nan 0.000 0.482 587 L N 0.727 121.876 121.223 -0.122 0.000 2.452 587 L HA 0.135 4.475 4.340 -0.001 0.000 0.267 587 L C 0.732 177.565 176.870 -0.062 0.000 1.188 587 L CA -0.603 54.165 54.840 -0.119 0.000 0.821 587 L CB 0.185 42.083 42.059 -0.269 0.000 1.102 587 L HN 0.241 nan 8.230 nan 0.000 0.470 588 H N 1.328 120.326 119.070 -0.120 0.000 3.193 588 H HA -0.108 4.448 4.556 -0.000 0.000 0.306 588 H C 0.792 176.049 175.328 -0.119 0.000 0.960 588 H CA 0.566 56.555 56.048 -0.099 0.000 1.375 588 H CB 0.573 30.285 29.762 -0.084 0.000 1.321 588 H HN 0.456 nan 8.280 nan 0.000 0.578 589 L N 3.098 124.131 121.223 -0.317 0.000 2.127 589 L HA -0.203 4.136 4.340 -0.001 0.000 0.211 589 L C 1.410 178.128 176.870 -0.254 0.000 1.089 589 L CA 1.563 56.250 54.840 -0.254 0.000 0.757 589 L CB -0.159 41.772 42.059 -0.215 0.000 0.899 589 L HN 0.687 nan 8.230 nan 0.000 0.434 590 D N -0.417 119.752 120.400 -0.385 0.000 2.224 590 D HA -0.136 4.503 4.640 -0.001 0.000 0.205 590 D C 1.660 177.893 176.300 -0.111 0.000 0.965 590 D CA 0.802 54.676 54.000 -0.211 0.000 0.852 590 D CB -0.051 40.641 40.800 -0.181 0.000 0.947 590 D HN 0.317 nan 8.370 nan 0.000 0.494 591 D N 0.677 121.030 120.400 -0.079 0.000 2.103 591 D HA -0.092 4.547 4.640 -0.001 0.000 0.199 591 D C 2.075 178.298 176.300 -0.128 0.000 0.978 591 D CA 0.664 54.619 54.000 -0.075 0.000 0.829 591 D CB -0.276 40.493 40.800 -0.053 0.000 0.981 591 D HN 0.273 nan 8.370 nan 0.000 0.464 592 Q N -0.115 119.553 119.800 -0.221 0.000 2.112 592 Q HA -0.159 4.181 4.340 -0.001 0.000 0.206 592 Q C 2.183 178.236 176.000 0.088 0.000 0.987 592 Q CA 1.036 56.715 55.803 -0.208 0.000 0.858 592 Q CB -0.136 28.482 28.738 -0.199 0.000 0.905 592 Q HN 0.320 nan 8.270 nan 0.000 0.420 593 M N -0.054 119.543 119.600 -0.005 0.000 2.099 593 M HA -0.152 4.328 4.480 -0.001 0.000 0.262 593 M C 1.758 178.038 176.300 -0.034 0.000 1.067 593 M CA 1.481 56.780 55.300 -0.002 0.000 1.124 593 M CB 0.021 32.591 32.600 -0.050 0.000 1.353 593 M HN 0.141 nan 8.290 nan 0.000 0.410 594 T N 1.508 115.999 114.554 -0.105 0.000 2.777 594 T HA -0.113 4.237 4.350 -0.001 0.000 0.266 594 T C 1.683 176.243 174.700 -0.233 0.000 1.040 594 T CA 1.052 62.987 62.100 -0.275 0.000 1.141 594 T CB -0.210 68.484 68.868 -0.290 0.000 0.868 594 T HN 0.187 nan 8.240 nan 0.000 0.444 595 L N 0.884 122.118 121.223 0.019 0.000 1.994 595 L HA 0.046 4.386 4.340 -0.001 0.000 0.208 595 L C 2.390 179.406 176.870 0.243 0.000 1.071 595 L CA 1.414 56.383 54.840 0.214 0.000 0.745 595 L CB -1.265 41.034 42.059 0.400 0.000 0.892 595 L HN 0.263 nan 8.230 nan 0.000 0.431 596 L N -1.248 120.129 121.223 0.256 0.000 2.129 596 L HA -0.288 4.052 4.340 -0.001 0.000 0.212 596 L C 2.613 179.627 176.870 0.240 0.000 1.087 596 L CA 1.156 56.136 54.840 0.234 0.000 0.757 596 L CB -0.385 41.791 42.059 0.195 0.000 0.896 596 L HN 0.437 nan 8.230 nan 0.000 0.434 597 Q N -1.208 118.674 119.800 0.136 0.000 1.994 597 Q HA -0.179 4.161 4.340 -0.001 0.000 0.198 597 Q C 2.099 178.284 176.000 0.308 0.000 0.976 597 Q CA 1.399 57.308 55.803 0.177 0.000 0.828 597 Q CB -0.185 28.522 28.738 -0.053 0.000 0.894 597 Q HN 0.401 nan 8.270 nan 0.000 0.432 598 Y N 0.299 120.710 120.300 0.184 0.000 2.569 598 Y HA -0.119 4.431 4.550 -0.000 0.000 0.293 598 Y C 2.140 178.086 175.900 0.078 0.000 1.144 598 Y CA 1.153 59.324 58.100 0.118 0.000 1.321 598 Y CB -0.219 38.294 38.460 0.090 0.000 0.982 598 Y HN 0.187 nan 8.280 nan 0.000 0.558 599 S N -2.193 113.656 115.700 0.249 0.000 2.687 599 S HA -0.020 4.450 4.470 -0.001 0.000 0.247 599 S C 1.573 176.216 174.600 0.072 0.000 1.050 599 S CA -0.359 57.918 58.200 0.127 0.000 1.063 599 S CB -1.121 62.182 63.200 0.173 0.000 1.039 599 S HN 0.582 nan 8.310 nan 0.000 0.580 600 W N 1.577 122.924 121.300 0.079 0.000 2.321 600 W HA -0.180 4.480 4.660 -0.000 0.000 0.306 600 W C 1.521 178.053 176.519 0.021 0.000 1.217 600 W CA 1.325 58.696 57.345 0.043 0.000 1.257 600 W CB -0.974 28.508 29.460 0.036 0.000 1.145 600 W HN 0.434 nan 8.180 nan 0.000 0.509 601 M N 1.978 121.076 119.600 -0.837 0.000 2.200 601 M HA -0.086 4.394 4.480 -0.001 0.000 0.265 601 M C 2.556 178.667 176.300 -0.315 0.000 1.066 601 M CA 2.352 57.153 55.300 -0.832 0.000 1.127 601 M CB -1.029 30.911 32.600 -1.101 0.000 1.379 601 M HN -0.010 nan 8.290 nan 0.000 0.420 602 S N -0.088 115.474 115.700 -0.230 0.000 2.370 602 S HA -0.088 4.381 4.470 -0.001 0.000 0.226 602 S C 1.832 176.403 174.600 -0.050 0.000 1.033 602 S CA 1.409 59.539 58.200 -0.117 0.000 1.011 602 S CB -0.426 62.696 63.200 -0.129 0.000 0.852 602 S HN 0.590 nan 8.310 nan 0.000 0.457 603 L N 0.043 121.231 121.223 -0.059 0.000 2.056 603 L HA -0.080 4.260 4.340 -0.001 0.000 0.207 603 L C 2.624 179.488 176.870 -0.010 0.000 1.078 603 L CA 1.339 56.134 54.840 -0.075 0.000 0.749 603 L CB -0.390 41.603 42.059 -0.111 0.000 0.901 603 L HN 0.378 nan 8.230 nan 0.000 0.433 604 M N -0.530 119.075 119.600 0.008 0.000 2.077 604 M HA -0.147 4.332 4.480 -0.001 0.000 0.261 604 M C 2.432 178.745 176.300 0.022 0.000 1.070 604 M CA 1.944 57.254 55.300 0.018 0.000 1.125 604 M CB -0.171 32.458 32.600 0.048 0.000 1.339 604 M HN 0.256 nan 8.290 nan 0.000 0.409 605 A N -0.529 122.299 122.820 0.015 0.000 1.940 605 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 605 A C 1.974 179.646 177.584 0.146 0.000 1.176 605 A CA 1.637 53.705 52.037 0.052 0.000 0.631 605 A CB -1.136 17.884 19.000 0.034 0.000 0.814 605 A HN 0.589 nan 8.150 nan 0.000 0.446 606 F N 0.466 120.436 119.950 0.033 0.000 2.128 606 F HA 0.040 4.567 4.527 -0.001 0.000 0.295 606 F C 2.622 178.566 175.800 0.241 0.000 1.100 606 F CA 0.964 59.035 58.000 0.118 0.000 1.260 606 F CB -0.451 38.584 39.000 0.059 0.000 1.009 606 F HN 0.248 nan 8.300 nan 0.000 0.476 607 A N 0.083 123.100 122.820 0.329 0.000 1.908 607 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 607 A C 2.104 179.779 177.584 0.153 0.000 1.181 607 A CA 1.841 54.050 52.037 0.287 0.000 0.627 607 A CB -1.278 17.819 19.000 0.161 0.000 0.818 607 A HN 0.464 nan 8.150 nan 0.000 0.445 608 L N 0.122 121.394 121.223 0.082 0.000 2.017 608 L HA -0.046 4.294 4.340 -0.001 0.000 0.208 608 L C 2.411 179.312 176.870 0.051 0.000 1.073 608 L CA 2.415 57.285 54.840 0.049 0.000 0.745 608 L CB -1.161 40.902 42.059 0.008 0.000 0.894 608 L HN 0.305 nan 8.230 nan 0.000 0.432 609 G N -0.938 107.878 108.800 0.026 0.000 2.459 609 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.217 609 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.217 609 G C 1.500 176.378 174.900 -0.037 0.000 1.183 609 G CA 0.779 45.859 45.100 -0.032 0.000 0.776 609 G HN 0.642 nan 8.290 nan 0.000 0.552 610 W N 1.648 122.775 121.300 -0.288 0.000 2.354 610 W HA -0.081 4.578 4.660 -0.001 0.000 0.315 610 W C 2.662 179.028 176.519 -0.255 0.000 1.206 610 W CA 1.441 58.563 57.345 -0.372 0.000 1.290 610 W CB -0.208 28.689 29.460 -0.939 0.000 1.152 610 W HN 0.163 nan 8.180 nan 0.000 0.489 611 R N 0.269 120.723 120.500 -0.075 0.000 2.096 611 R HA -0.168 4.172 4.340 -0.001 0.000 0.240 611 R C 2.443 178.626 176.300 -0.194 0.000 1.139 611 R CA 2.192 58.209 56.100 -0.138 0.000 0.952 611 R CB -0.896 29.408 30.300 0.008 0.000 0.854 611 R HN 0.084 nan 8.270 nan 0.000 0.436 612 S N 0.213 115.856 115.700 -0.096 0.000 2.382 612 S HA -0.178 4.291 4.470 -0.001 0.000 0.228 612 S C 1.579 176.133 174.600 -0.075 0.000 1.027 612 S CA 1.219 59.383 58.200 -0.059 0.000 0.991 612 S CB -0.396 62.805 63.200 0.001 0.000 0.823 612 S HN 0.396 nan 8.310 nan 0.000 0.469 613 Y N 3.164 123.294 120.300 -0.283 0.000 2.145 613 Y HA -0.119 4.431 4.550 -0.000 0.000 0.286 613 Y C 2.114 177.779 175.900 -0.392 0.000 1.145 613 Y CA 1.431 59.339 58.100 -0.320 0.000 1.148 613 Y CB -0.465 37.741 38.460 -0.423 0.000 0.981 613 Y HN 0.036 nan 8.280 nan 0.000 0.507 614 R N 0.094 120.096 120.500 -0.831 0.000 2.090 614 R HA -0.079 4.261 4.340 -0.001 0.000 0.228 614 R C 2.070 178.121 176.300 -0.415 0.000 1.110 614 R CA 1.273 56.885 56.100 -0.814 0.000 0.973 614 R CB -0.795 28.982 30.300 -0.872 0.000 0.869 614 R HN 0.385 nan 8.270 nan 0.000 0.440 615 Q N 0.571 120.196 119.800 -0.291 0.000 2.020 615 Q HA -0.024 4.316 4.340 -0.001 0.000 0.198 615 Q C 1.373 177.299 176.000 -0.122 0.000 0.974 615 Q CA 1.979 57.680 55.803 -0.170 0.000 0.829 615 Q CB 0.086 28.756 28.738 -0.113 0.000 0.894 615 Q HN 0.389 nan 8.270 nan 0.000 0.433 616 S N -2.259 113.384 115.700 -0.095 0.000 2.941 616 S HA 0.318 4.788 4.470 -0.001 0.000 0.251 616 S C 0.085 174.673 174.600 -0.022 0.000 1.029 616 S CA 0.265 58.432 58.200 -0.054 0.000 1.062 616 S CB 0.489 63.664 63.200 -0.041 0.000 0.977 616 S HN 0.149 nan 8.310 nan 0.000 0.552 617 S N 0.484 116.183 115.700 -0.001 0.000 3.587 617 S HA -0.246 4.223 4.470 -0.001 0.000 0.337 617 S C 1.131 175.820 174.600 0.148 0.000 1.119 617 S CA 1.208 59.489 58.200 0.136 0.000 0.976 617 S CB -1.896 61.369 63.200 0.108 0.000 0.922 617 S HN 2.481 nan 8.310 nan 0.000 0.503 618 A N -0.884 121.983 122.820 0.079 0.000 3.384 618 A HA -0.300 4.020 4.320 -0.001 0.000 0.260 618 A C 0.916 178.471 177.584 -0.049 0.000 1.168 618 A CA 1.978 54.021 52.037 0.011 0.000 1.253 618 A CB -2.727 16.257 19.000 -0.027 0.000 1.122 618 A HN 1.736 nan 8.150 nan 0.000 0.934 619 N N -0.463 118.208 118.700 -0.048 0.000 2.336 619 N HA 0.489 5.229 4.740 -0.001 0.000 0.189 619 N C 0.198 175.687 175.510 -0.035 0.000 1.113 619 N CA 0.777 53.795 53.050 -0.054 0.000 0.858 619 N CB 0.081 38.532 38.487 -0.060 0.000 0.970 619 N HN 0.641 nan 8.380 nan 0.000 0.471 620 L N -0.245 120.963 121.223 -0.025 0.000 2.376 620 L HA 0.453 4.793 4.340 -0.001 0.000 0.258 620 L C -0.800 176.071 176.870 0.001 0.000 1.013 620 L CA -1.119 53.709 54.840 -0.020 0.000 0.822 620 L CB 2.497 44.539 42.059 -0.029 0.000 1.388 620 L HN -0.055 nan 8.230 nan 0.000 0.413 621 L N 1.574 122.801 121.223 0.008 0.000 2.295 621 L HA 0.251 4.591 4.340 -0.001 0.000 0.288 621 L C -0.664 176.261 176.870 0.092 0.000 1.079 621 L CA -0.353 54.533 54.840 0.076 0.000 0.830 621 L CB 0.703 42.815 42.059 0.088 0.000 1.200 621 L HN 0.596 nan 8.230 nan 0.000 0.438 622 C N 4.228 123.602 119.300 0.125 0.000 2.145 622 C HA 0.142 4.602 4.460 -0.001 0.000 0.374 622 C C 1.640 176.782 174.990 0.253 0.000 1.035 622 C CA -0.702 58.391 59.018 0.125 0.000 1.431 622 C CB -1.325 26.441 27.740 0.043 0.000 1.789 622 C HN 0.694 nan 8.230 nan 0.000 0.483 623 F N 1.983 121.937 119.950 0.007 0.000 2.075 623 F HA 0.048 4.574 4.527 -0.001 0.000 0.297 623 F C 1.668 177.478 175.800 0.017 0.000 1.113 623 F CA 1.452 59.464 58.000 0.019 0.000 1.218 623 F CB -0.488 38.524 39.000 0.019 0.000 0.984 623 F HN 0.567 nan 8.300 nan 0.000 0.472 624 A N -1.371 121.579 122.820 0.218 0.000 2.437 624 A HA 0.578 4.898 4.320 -0.001 0.000 0.288 624 A C -1.945 175.683 177.584 0.073 0.000 1.201 624 A CA -1.003 51.099 52.037 0.108 0.000 0.795 624 A CB 0.281 19.336 19.000 0.091 0.000 1.359 624 A HN -0.070 nan 8.150 nan 0.000 0.435 625 P HA -0.023 nan 4.420 nan 0.000 0.223 625 P C 0.003 177.313 177.300 0.016 0.000 1.151 625 P CA 1.415 64.526 63.100 0.018 0.000 0.787 625 P CB 0.122 31.825 31.700 0.006 0.000 0.788 626 D N -1.323 119.092 120.400 0.025 0.000 2.501 626 D HA 0.168 4.808 4.640 -0.001 0.000 0.226 626 D C -0.224 176.090 176.300 0.023 0.000 1.198 626 D CA -0.312 53.699 54.000 0.018 0.000 0.830 626 D CB -0.265 40.546 40.800 0.017 0.000 1.014 626 D HN 0.087 nan 8.370 nan 0.000 0.496 627 L N 0.780 122.024 121.223 0.035 0.000 2.568 627 L HA 0.442 4.782 4.340 -0.001 0.000 0.262 627 L C -1.724 175.152 176.870 0.010 0.000 0.980 627 L CA -0.361 54.497 54.840 0.029 0.000 0.882 627 L CB 1.368 43.474 42.059 0.078 0.000 1.198 627 L HN -0.057 nan 8.230 nan 0.000 0.425 628 I N 4.517 125.062 120.570 -0.042 0.000 2.603 628 I HA 0.481 4.650 4.170 -0.001 0.000 0.300 628 I C -0.591 175.443 176.117 -0.138 0.000 1.017 628 I CA -0.785 60.474 61.300 -0.069 0.000 1.098 628 I CB 2.317 40.292 38.000 -0.041 0.000 1.279 628 I HN 0.393 nan 8.210 nan 0.000 0.437 629 I N 5.507 125.968 120.570 -0.182 0.000 2.359 629 I HA 0.205 4.375 4.170 -0.001 0.000 0.284 629 I C 0.061 176.113 176.117 -0.109 0.000 1.018 629 I CA -0.509 60.673 61.300 -0.196 0.000 1.173 629 I CB 0.622 38.425 38.000 -0.327 0.000 1.326 629 I HN 0.629 nan 8.210 nan 0.000 0.462 630 N N 4.766 123.415 118.700 -0.085 0.000 2.452 630 N HA 0.212 4.951 4.740 -0.001 0.000 0.296 630 N C 1.143 176.621 175.510 -0.054 0.000 1.304 630 N CA 0.217 53.230 53.050 -0.061 0.000 0.956 630 N CB 0.010 38.465 38.487 -0.054 0.000 1.106 630 N HN 0.454 nan 8.380 nan 0.000 0.555 631 E N -1.720 118.451 120.200 -0.049 0.000 2.110 631 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 631 E C 2.222 178.785 176.600 -0.063 0.000 0.988 631 E CA 2.733 59.103 56.400 -0.051 0.000 0.804 631 E CB -1.738 27.934 29.700 -0.046 0.000 0.745 631 E HN 0.793 nan 8.360 nan 0.000 0.458 632 Q N 0.509 120.272 119.800 -0.061 0.000 2.049 632 Q HA -0.072 4.267 4.340 -0.001 0.000 0.198 632 Q C 2.390 178.347 176.000 -0.073 0.000 0.971 632 Q CA 1.522 57.285 55.803 -0.067 0.000 0.833 632 Q CB -0.372 28.333 28.738 -0.054 0.000 0.896 632 Q HN 0.486 nan 8.270 nan 0.000 0.434 633 R N -0.500 119.959 120.500 -0.067 0.000 2.092 633 R HA 0.123 4.463 4.340 -0.001 0.000 0.231 633 R C 2.174 178.445 176.300 -0.049 0.000 1.119 633 R CA 1.453 57.513 56.100 -0.065 0.000 0.970 633 R CB -0.267 29.981 30.300 -0.087 0.000 0.864 633 R HN 0.583 nan 8.270 nan 0.000 0.440 634 M N 0.007 119.581 119.600 -0.044 0.000 2.595 634 M HA 0.007 4.487 4.480 -0.001 0.000 0.248 634 M C 1.082 177.339 176.300 -0.071 0.000 1.119 634 M CA 1.198 56.503 55.300 0.008 0.000 1.079 634 M CB 0.260 32.870 32.600 0.017 0.000 1.472 634 M HN 0.100 nan 8.290 nan 0.000 0.501 635 T N 0.034 114.488 114.554 -0.168 0.000 3.316 635 T HA 0.631 4.981 4.350 -0.001 0.000 0.253 635 T C -0.242 174.280 174.700 -0.297 0.000 0.995 635 T CA -0.207 61.696 62.100 -0.328 0.000 1.031 635 T CB -0.605 68.133 68.868 -0.216 0.000 1.125 635 T HN 0.152 nan 8.240 nan 0.000 0.539 636 L N -0.002 121.068 121.223 -0.255 0.000 2.322 636 L HA 0.973 5.313 4.340 -0.001 0.000 0.269 636 L C -2.236 174.580 176.870 -0.090 0.000 1.012 636 L CA -2.455 52.306 54.840 -0.132 0.000 0.815 636 L CB 1.156 43.185 42.059 -0.049 0.000 1.295 636 L HN 0.064 nan 8.230 nan 0.000 0.438 637 P HA 0.240 nan 4.420 nan 0.000 0.258 637 P C -1.329 176.025 177.300 0.090 0.000 1.559 637 P CA 0.443 63.564 63.100 0.035 0.000 0.855 637 P CB -0.407 31.299 31.700 0.011 0.000 1.594 638 D N -2.687 117.786 120.400 0.123 0.000 2.706 638 D HA 0.206 4.846 4.640 -0.001 0.000 0.225 638 D C 0.364 176.739 176.300 0.125 0.000 1.241 638 D CA -0.925 53.141 54.000 0.109 0.000 0.784 638 D CB 0.284 41.122 40.800 0.063 0.000 1.521 638 D HN -0.249 nan 8.370 nan 0.000 0.461 639 M N -0.107 119.546 119.600 0.088 0.000 2.841 639 M HA -0.297 4.183 4.480 -0.001 0.000 0.166 639 M C 0.350 176.692 176.300 0.070 0.000 0.667 639 M CA 1.558 56.898 55.300 0.068 0.000 0.619 639 M CB -2.014 30.630 32.600 0.073 0.000 2.253 639 M HN 0.696 nan 8.290 nan 0.000 0.313 640 Y N -1.389 118.900 120.300 -0.019 0.000 2.519 640 Y HA 0.184 4.734 4.550 -0.001 0.000 0.287 640 Y C 1.390 177.249 175.900 -0.069 0.000 1.128 640 Y CA 1.436 59.513 58.100 -0.039 0.000 1.282 640 Y CB -0.444 37.991 38.460 -0.042 0.000 1.027 640 Y HN 0.358 nan 8.280 nan 0.000 0.551 641 D N 0.528 120.490 120.400 -0.730 0.000 2.178 641 D HA -0.184 4.456 4.640 -0.001 0.000 0.201 641 D C 1.870 177.884 176.300 -0.477 0.000 0.980 641 D CA 1.480 55.054 54.000 -0.711 0.000 0.842 641 D CB -0.062 40.487 40.800 -0.418 0.000 0.948 641 D HN 0.436 nan 8.370 nan 0.000 0.472 642 Q N -0.082 119.601 119.800 -0.194 0.000 2.137 642 Q HA -0.019 4.321 4.340 -0.001 0.000 0.198 642 Q C 2.350 178.346 176.000 -0.007 0.000 0.960 642 Q CA 0.644 56.438 55.803 -0.015 0.000 0.847 642 Q CB -0.850 27.930 28.738 0.070 0.000 0.915 642 Q HN 0.394 nan 8.270 nan 0.000 0.448 643 C N 1.612 120.900 119.300 -0.020 0.000 2.425 643 C HA -0.069 4.390 4.460 -0.001 0.000 0.277 643 C C 2.696 177.689 174.990 0.006 0.000 1.280 643 C CA 0.494 59.536 59.018 0.040 0.000 1.744 643 C CB -0.686 27.096 27.740 0.069 0.000 1.989 643 C HN 0.521 nan 8.230 nan 0.000 0.491 644 K N 0.434 120.761 120.400 -0.122 0.000 2.009 644 K HA -0.214 4.106 4.320 -0.001 0.000 0.210 644 K C 1.745 178.323 176.600 -0.036 0.000 1.049 644 K CA 1.913 58.123 56.287 -0.128 0.000 0.929 644 K CB -0.379 31.931 32.500 -0.317 0.000 0.714 644 K HN 0.675 nan 8.250 nan 0.000 0.440 645 H N -0.286 118.788 119.070 0.008 0.000 2.353 645 H HA -0.095 4.460 4.556 -0.001 0.000 0.300 645 H C 2.283 177.669 175.328 0.098 0.000 1.090 645 H CA 1.801 57.865 56.048 0.027 0.000 1.327 645 H CB -0.004 29.748 29.762 -0.016 0.000 1.383 645 H HN 0.200 nan 8.280 nan 0.000 0.508 646 M N 0.083 119.801 119.600 0.197 0.000 2.099 646 M HA -0.151 4.329 4.480 -0.001 0.000 0.262 646 M C 2.143 178.533 176.300 0.149 0.000 1.067 646 M CA 1.284 56.687 55.300 0.171 0.000 1.124 646 M CB -0.094 32.614 32.600 0.179 0.000 1.353 646 M HN 0.265 nan 8.290 nan 0.000 0.410 647 L N -1.019 120.279 121.223 0.125 0.000 2.265 647 L HA -0.233 4.107 4.340 -0.001 0.000 0.215 647 L C 2.484 179.403 176.870 0.080 0.000 1.117 647 L CA 1.072 55.961 54.840 0.081 0.000 0.782 647 L CB -0.588 41.505 42.059 0.056 0.000 0.914 647 L HN 0.321 nan 8.230 nan 0.000 0.441 648 Y N 0.210 120.527 120.300 0.029 0.000 2.128 648 Y HA -0.275 4.275 4.550 -0.001 0.000 0.284 648 Y C 2.341 178.248 175.900 0.011 0.000 1.154 648 Y CA 1.869 59.982 58.100 0.022 0.000 1.149 648 Y CB -0.327 38.164 38.460 0.051 0.000 0.976 648 Y HN -0.134 nan 8.280 nan 0.000 0.505 649 V N -0.550 119.421 119.914 0.095 0.000 2.282 649 V HA -0.353 3.767 4.120 -0.001 0.000 0.249 649 V C 2.643 178.639 176.094 -0.163 0.000 1.057 649 V CA 2.235 64.523 62.300 -0.020 0.000 1.032 649 V CB -1.305 30.562 31.823 0.074 0.000 0.645 649 V HN 0.523 nan 8.190 nan 0.000 0.447 650 S N 0.154 115.791 115.700 -0.105 0.000 2.355 650 S HA -0.194 4.276 4.470 -0.001 0.000 0.222 650 S C 2.321 176.814 174.600 -0.178 0.000 1.031 650 S CA 1.960 60.093 58.200 -0.112 0.000 0.993 650 S CB -0.417 62.757 63.200 -0.043 0.000 0.859 650 S HN 0.840 nan 8.310 nan 0.000 0.453 651 S N 0.485 116.066 115.700 -0.198 0.000 2.382 651 S HA -0.089 4.381 4.470 -0.001 0.000 0.228 651 S C 1.741 176.170 174.600 -0.285 0.000 1.027 651 S CA 1.512 59.570 58.200 -0.237 0.000 0.991 651 S CB -0.605 62.467 63.200 -0.214 0.000 0.823 651 S HN 0.552 nan 8.310 nan 0.000 0.469 652 E N 0.852 120.814 120.200 -0.398 0.000 2.358 652 E HA 0.201 4.551 4.350 -0.001 0.000 0.195 652 E C 1.770 178.211 176.600 -0.265 0.000 1.010 652 E CA 0.462 56.635 56.400 -0.379 0.000 0.856 652 E CB -0.300 29.050 29.700 -0.584 0.000 0.795 652 E HN 0.626 nan 8.360 nan 0.000 0.504 653 L N -0.317 120.730 121.223 -0.295 0.000 2.068 653 L HA -0.114 4.226 4.340 -0.001 0.000 0.204 653 L C 2.573 179.003 176.870 -0.733 0.000 1.076 653 L CA 1.144 55.780 54.840 -0.340 0.000 0.753 653 L CB -0.592 41.330 42.059 -0.227 0.000 0.910 653 L HN 0.314 nan 8.230 nan 0.000 0.439 654 H N 0.957 119.439 119.070 -0.981 0.000 2.352 654 H HA -0.197 4.359 4.556 -0.001 0.000 0.299 654 H C 2.320 177.361 175.328 -0.478 0.000 1.097 654 H CA 1.782 57.249 56.048 -0.969 0.000 1.311 654 H CB 0.117 29.573 29.762 -0.510 0.000 1.377 654 H HN 0.180 nan 8.280 nan 0.000 0.504 655 R N 0.165 120.602 120.500 -0.105 0.000 2.090 655 R HA -0.029 4.310 4.340 -0.001 0.000 0.228 655 R C 2.051 178.303 176.300 -0.079 0.000 1.110 655 R CA 0.926 57.004 56.100 -0.037 0.000 0.973 655 R CB 0.037 30.290 30.300 -0.079 0.000 0.869 655 R HN 0.306 nan 8.270 nan 0.000 0.440 656 L N 0.933 122.084 121.223 -0.121 0.000 2.592 656 L HA 0.109 4.448 4.340 -0.001 0.000 0.227 656 L C 0.314 177.150 176.870 -0.057 0.000 1.127 656 L CA -0.001 54.799 54.840 -0.065 0.000 0.884 656 L CB 0.246 42.282 42.059 -0.040 0.000 1.065 656 L HN 0.150 nan 8.230 nan 0.000 0.457 657 Q N 0.497 120.210 119.800 -0.145 0.000 2.434 657 Q HA -0.178 4.162 4.340 -0.001 0.000 0.299 657 Q C -0.173 175.880 176.000 0.088 0.000 1.286 657 Q CA 0.393 56.149 55.803 -0.078 0.000 0.872 657 Q CB -1.819 26.901 28.738 -0.031 0.000 1.193 657 Q HN 0.232 nan 8.270 nan 0.000 0.466 658 V N 1.431 121.414 119.914 0.114 0.000 2.694 658 V HA 0.015 4.135 4.120 -0.001 0.000 0.306 658 V C 1.288 177.687 176.094 0.509 0.000 1.054 658 V CA 0.918 63.395 62.300 0.294 0.000 1.161 658 V CB 1.154 33.188 31.823 0.350 0.000 0.916 658 V HN 0.543 nan 8.190 nan 0.000 0.490 659 S N 4.314 120.250 115.700 0.392 0.000 2.652 659 S HA 0.274 4.744 4.470 -0.001 0.000 0.270 659 S C 0.702 175.578 174.600 0.460 0.000 1.243 659 S CA -0.344 58.109 58.200 0.422 0.000 0.999 659 S CB 0.673 64.023 63.200 0.250 0.000 0.973 659 S HN 0.622 nan 8.310 nan 0.000 0.544 660 Y N 1.226 121.714 120.300 0.313 0.000 2.128 660 Y HA -0.096 4.453 4.550 -0.000 0.000 0.284 660 Y C 2.217 178.105 175.900 -0.020 0.000 1.154 660 Y CA 2.143 60.274 58.100 0.052 0.000 1.149 660 Y CB -0.732 37.839 38.460 0.186 0.000 0.976 660 Y HN 0.898 nan 8.280 nan 0.000 0.505 661 E N -0.210 119.976 120.200 -0.022 0.000 2.077 661 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 661 E C 2.061 178.607 176.600 -0.090 0.000 0.989 661 E CA 1.359 57.682 56.400 -0.127 0.000 0.800 661 E CB -0.134 29.556 29.700 -0.016 0.000 0.746 661 E HN 0.622 nan 8.360 nan 0.000 0.452 662 E N 0.297 120.504 120.200 0.012 0.000 2.023 662 E HA -0.254 4.096 4.350 -0.001 0.000 0.196 662 E C 1.973 178.578 176.600 0.007 0.000 1.003 662 E CA 1.534 57.957 56.400 0.039 0.000 0.809 662 E CB -0.351 29.419 29.700 0.116 0.000 0.755 662 E HN 0.294 nan 8.360 nan 0.000 0.449 663 Y N 1.706 121.911 120.300 -0.158 0.000 2.081 663 Y HA -0.293 4.257 4.550 -0.001 0.000 0.280 663 Y C 1.983 177.741 175.900 -0.236 0.000 1.163 663 Y CA 1.656 59.619 58.100 -0.229 0.000 1.135 663 Y CB -0.524 37.351 38.460 -0.974 0.000 0.970 663 Y HN -0.032 nan 8.280 nan 0.000 0.498 664 L N -0.789 120.080 121.223 -0.591 0.000 1.990 664 L HA -0.360 3.980 4.340 -0.001 0.000 0.213 664 L C 2.738 179.383 176.870 -0.375 0.000 1.072 664 L CA 1.822 56.290 54.840 -0.621 0.000 0.755 664 L CB -1.051 40.676 42.059 -0.553 0.000 0.889 664 L HN 0.420 nan 8.230 nan 0.000 0.432 665 C N -0.559 118.601 119.300 -0.233 0.000 2.413 665 C HA -0.223 4.237 4.460 -0.001 0.000 0.277 665 C C 2.882 177.776 174.990 -0.159 0.000 1.228 665 C CA 0.965 59.906 59.018 -0.128 0.000 1.731 665 C CB -0.715 27.003 27.740 -0.036 0.000 2.042 665 C HN 0.489 nan 8.230 nan 0.000 0.468 666 M N 0.349 119.842 119.600 -0.177 0.000 2.080 666 M HA -0.214 4.265 4.480 -0.001 0.000 0.260 666 M C 2.309 178.340 176.300 -0.449 0.000 1.068 666 M CA 1.812 56.962 55.300 -0.250 0.000 1.109 666 M CB -0.537 31.984 32.600 -0.131 0.000 1.342 666 M HN 0.349 nan 8.290 nan 0.000 0.405 667 K N -0.227 119.863 120.400 -0.515 0.000 2.097 667 K HA -0.137 4.183 4.320 -0.001 0.000 0.206 667 K C 1.733 178.186 176.600 -0.245 0.000 1.049 667 K CA 1.804 57.765 56.287 -0.543 0.000 0.933 667 K CB -0.046 32.051 32.500 -0.672 0.000 0.717 667 K HN 0.312 nan 8.250 nan 0.000 0.442 668 T N 1.552 116.035 114.554 -0.117 0.000 2.788 668 T HA -0.128 4.222 4.350 -0.001 0.000 0.268 668 T C 1.688 176.330 174.700 -0.097 0.000 1.044 668 T CA 1.102 63.177 62.100 -0.041 0.000 1.139 668 T CB -0.103 68.534 68.868 -0.384 0.000 0.867 668 T HN 0.170 nan 8.240 nan 0.000 0.454 669 L N 0.157 121.322 121.223 -0.096 0.000 2.201 669 L HA -0.020 4.320 4.340 -0.001 0.000 0.212 669 L C 2.182 179.045 176.870 -0.012 0.000 1.105 669 L CA 0.412 55.253 54.840 0.001 0.000 0.775 669 L CB -0.413 41.698 42.059 0.087 0.000 0.913 669 L HN 0.222 nan 8.230 nan 0.000 0.440 670 L N -0.749 120.403 121.223 -0.118 0.000 2.141 670 L HA -0.172 4.168 4.340 -0.001 0.000 0.209 670 L C 2.276 179.150 176.870 0.007 0.000 1.094 670 L CA 1.346 56.108 54.840 -0.131 0.000 0.763 670 L CB -0.947 40.934 42.059 -0.297 0.000 0.908 670 L HN 0.192 nan 8.230 nan 0.000 0.437 671 L N -0.507 120.768 121.223 0.085 0.000 2.046 671 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 671 L C 1.519 178.528 176.870 0.231 0.000 1.077 671 L CA 1.755 56.705 54.840 0.184 0.000 0.747 671 L CB -0.321 41.851 42.059 0.188 0.000 0.896 671 L HN 0.184 nan 8.230 nan 0.000 0.432 672 L N -0.409 120.924 121.223 0.184 0.000 2.928 672 L HA 0.213 4.553 4.340 -0.001 0.000 0.236 672 L C 1.198 178.238 176.870 0.283 0.000 1.290 672 L CA 0.418 55.426 54.840 0.281 0.000 1.099 672 L CB -0.643 41.391 42.059 -0.042 0.000 1.437 672 L HN 0.291 nan 8.230 nan 0.000 0.493 673 S N -2.241 113.588 115.700 0.214 0.000 2.539 673 S HA 0.209 4.679 4.470 -0.001 0.000 0.221 673 S C 0.454 175.178 174.600 0.206 0.000 0.987 673 S CA -0.379 57.909 58.200 0.146 0.000 0.929 673 S CB 0.255 63.477 63.200 0.037 0.000 0.832 673 S HN 0.308 nan 8.310 nan 0.000 0.492 674 S N 0.854 116.679 115.700 0.208 0.000 2.584 674 S HA 0.619 5.089 4.470 -0.001 0.000 0.280 674 S C -0.805 173.850 174.600 0.092 0.000 1.162 674 S CA -0.609 57.644 58.200 0.088 0.000 0.951 674 S CB 1.140 64.364 63.200 0.040 0.000 1.108 674 S HN 0.938 nan 8.310 nan 0.000 0.464 675 V N -1.445 118.442 119.914 -0.045 0.000 2.960 675 V HA 0.875 4.995 4.120 -0.001 0.000 0.315 675 V C -3.218 172.850 176.094 -0.044 0.000 1.087 675 V CA -3.186 59.086 62.300 -0.048 0.000 0.982 675 V CB 1.371 33.031 31.823 -0.272 0.000 1.039 675 V HN 0.585 nan 8.190 nan 0.000 0.437 676 P HA 0.214 nan 4.420 nan 0.000 0.264 676 P C 0.188 177.466 177.300 -0.038 0.000 1.193 676 P CA 0.113 63.256 63.100 0.073 0.000 0.763 676 P CB 0.562 32.335 31.700 0.121 0.000 0.810 677 K N 2.532 122.894 120.400 -0.063 0.000 2.211 677 K HA -0.220 4.100 4.320 -0.001 0.000 0.204 677 K C 1.456 178.028 176.600 -0.046 0.000 1.047 677 K CA 1.524 57.770 56.287 -0.067 0.000 0.935 677 K CB -0.285 32.172 32.500 -0.072 0.000 0.728 677 K HN 0.397 nan 8.250 nan 0.000 0.452 678 D N -0.790 119.593 120.400 -0.029 0.000 2.219 678 D HA -0.025 4.615 4.640 -0.001 0.000 0.205 678 D C 0.220 176.499 176.300 -0.035 0.000 0.970 678 D CA 1.362 55.348 54.000 -0.025 0.000 0.851 678 D CB 0.249 41.043 40.800 -0.010 0.000 0.943 678 D HN 0.345 nan 8.370 nan 0.000 0.488 679 G N -1.077 107.695 108.800 -0.045 0.000 2.592 679 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.685 679 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.685 679 G C -0.807 174.046 174.900 -0.079 0.000 1.278 679 G CA -0.493 44.564 45.100 -0.072 0.000 0.822 679 G HN 0.217 nan 8.290 nan 0.000 0.652 680 L N 1.202 122.346 121.223 -0.132 0.000 2.464 680 L HA 0.525 4.865 4.340 -0.001 0.000 0.264 680 L C 2.398 179.208 176.870 -0.100 0.000 1.199 680 L CA 0.297 55.061 54.840 -0.128 0.000 0.818 680 L CB 0.266 42.189 42.059 -0.226 0.000 1.102 680 L HN 1.114 nan 8.230 nan 0.000 0.473 681 K N 0.538 120.883 120.400 -0.091 0.000 2.026 681 K HA -0.065 4.255 4.320 -0.001 0.000 0.208 681 K C 1.241 177.750 176.600 -0.153 0.000 1.048 681 K CA 1.892 58.069 56.287 -0.183 0.000 0.929 681 K CB -0.664 31.579 32.500 -0.428 0.000 0.713 681 K HN 0.607 nan 8.250 nan 0.000 0.439 682 S N 1.057 116.704 115.700 -0.088 0.000 2.738 682 S HA 0.115 4.584 4.470 -0.001 0.000 0.227 682 S C 0.947 175.558 174.600 0.018 0.000 1.311 682 S CA -0.561 57.617 58.200 -0.037 0.000 1.249 682 S CB 0.610 63.806 63.200 -0.007 0.000 1.030 682 S HN 0.394 nan 8.310 nan 0.000 0.512 683 Q N 1.653 121.447 119.800 -0.009 0.000 2.096 683 Q HA -0.134 4.206 4.340 -0.001 0.000 0.204 683 Q C 2.400 178.469 176.000 0.115 0.000 0.982 683 Q CA 1.587 57.407 55.803 0.028 0.000 0.850 683 Q CB -0.399 28.327 28.738 -0.021 0.000 0.901 683 Q HN 0.711 nan 8.270 nan 0.000 0.422 684 A N 0.979 123.835 122.820 0.061 0.000 1.865 684 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 684 A C 2.139 179.766 177.584 0.072 0.000 1.191 684 A CA 1.489 53.560 52.037 0.057 0.000 0.623 684 A CB -0.861 18.151 19.000 0.021 0.000 0.826 684 A HN 0.352 nan 8.150 nan 0.000 0.444 685 L N -1.292 119.970 121.223 0.064 0.000 2.043 685 L HA -0.175 4.165 4.340 -0.001 0.000 0.212 685 L C 2.207 179.134 176.870 0.094 0.000 1.075 685 L CA 2.477 57.351 54.840 0.057 0.000 0.752 685 L CB -0.797 41.287 42.059 0.041 0.000 0.891 685 L HN 0.478 nan 8.230 nan 0.000 0.432 686 F N 0.262 120.208 119.950 -0.006 0.000 2.075 686 F HA -0.216 4.311 4.527 -0.001 0.000 0.297 686 F C 2.208 178.027 175.800 0.032 0.000 1.113 686 F CA 2.019 60.029 58.000 0.017 0.000 1.218 686 F CB -0.382 38.624 39.000 0.011 0.000 0.984 686 F HN 0.178 nan 8.300 nan 0.000 0.472 687 D N 0.763 121.271 120.400 0.179 0.000 2.144 687 D HA -0.168 4.472 4.640 -0.001 0.000 0.199 687 D C 2.397 178.671 176.300 -0.043 0.000 0.984 687 D CA 1.388 55.421 54.000 0.055 0.000 0.834 687 D CB -0.676 40.198 40.800 0.124 0.000 0.955 687 D HN 0.426 nan 8.370 nan 0.000 0.465 688 A N 1.147 123.952 122.820 -0.025 0.000 1.883 688 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 688 A C 2.400 179.915 177.584 -0.114 0.000 1.186 688 A CA 1.025 53.029 52.037 -0.057 0.000 0.624 688 A CB -0.794 18.185 19.000 -0.036 0.000 0.822 688 A HN 0.178 nan 8.150 nan 0.000 0.444 689 I N -1.322 119.177 120.570 -0.119 0.000 2.179 689 I HA -0.268 3.902 4.170 -0.001 0.000 0.242 689 I C 2.793 178.824 176.117 -0.144 0.000 1.088 689 I CA 1.814 63.036 61.300 -0.131 0.000 1.357 689 I CB -0.307 37.673 38.000 -0.033 0.000 1.051 689 I HN 0.368 nan 8.210 nan 0.000 0.409 690 R N 0.769 121.132 120.500 -0.228 0.000 2.073 690 R HA -0.157 4.183 4.340 -0.001 0.000 0.234 690 R C 2.401 178.676 176.300 -0.041 0.000 1.134 690 R CA 1.567 57.570 56.100 -0.162 0.000 0.952 690 R CB -0.142 29.958 30.300 -0.334 0.000 0.850 690 R HN 0.234 nan 8.270 nan 0.000 0.433 691 M N -0.416 119.146 119.600 -0.063 0.000 2.202 691 M HA -0.148 4.332 4.480 -0.001 0.000 0.262 691 M C 2.000 178.258 176.300 -0.070 0.000 1.063 691 M CA 1.833 57.117 55.300 -0.027 0.000 1.097 691 M CB -0.134 32.448 32.600 -0.030 0.000 1.382 691 M HN 0.191 nan 8.290 nan 0.000 0.413 692 T N -0.540 113.905 114.554 -0.181 0.000 2.746 692 T HA -0.161 4.188 4.350 -0.001 0.000 0.267 692 T C 1.312 175.816 174.700 -0.326 0.000 1.039 692 T CA 1.410 63.320 62.100 -0.318 0.000 1.142 692 T CB -0.317 68.219 68.868 -0.554 0.000 0.866 692 T HN 0.354 nan 8.240 nan 0.000 0.444 693 Y N 0.275 120.558 120.300 -0.028 0.000 2.490 693 Y HA 0.336 4.886 4.550 -0.000 0.000 0.285 693 Y C 2.031 177.949 175.900 0.029 0.000 1.117 693 Y CA -0.698 57.392 58.100 -0.016 0.000 1.262 693 Y CB -0.524 37.913 38.460 -0.040 0.000 1.043 693 Y HN 0.193 nan 8.280 nan 0.000 0.553 694 I N 0.224 120.905 120.570 0.184 0.000 2.202 694 I HA -0.305 3.865 4.170 -0.001 0.000 0.242 694 I C 2.500 178.708 176.117 0.152 0.000 1.091 694 I CA 1.549 62.981 61.300 0.220 0.000 1.368 694 I CB -0.289 37.882 38.000 0.284 0.000 1.058 694 I HN 0.079 nan 8.210 nan 0.000 0.410 695 K N 1.199 121.638 120.400 0.064 0.000 2.032 695 K HA -0.276 4.044 4.320 -0.001 0.000 0.209 695 K C 2.084 178.699 176.600 0.026 0.000 1.048 695 K CA 1.883 58.178 56.287 0.012 0.000 0.927 695 K CB -0.059 32.421 32.500 -0.034 0.000 0.712 695 K HN 0.048 nan 8.250 nan 0.000 0.441 696 E N 0.605 120.825 120.200 0.034 0.000 2.153 696 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 696 E C 1.783 178.427 176.600 0.073 0.000 0.988 696 E CA 0.816 57.248 56.400 0.054 0.000 0.811 696 E CB -0.228 29.538 29.700 0.111 0.000 0.746 696 E HN 0.298 nan 8.360 nan 0.000 0.466 697 L N -0.078 121.203 121.223 0.097 0.000 1.994 697 L HA -0.022 4.317 4.340 -0.001 0.000 0.208 697 L C 2.189 179.126 176.870 0.112 0.000 1.071 697 L CA 2.490 57.386 54.840 0.093 0.000 0.745 697 L CB -1.309 40.807 42.059 0.095 0.000 0.892 697 L HN 0.241 nan 8.230 nan 0.000 0.431 698 G N -0.667 108.208 108.800 0.125 0.000 2.469 698 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.219 698 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.219 698 G C 1.705 176.633 174.900 0.048 0.000 1.150 698 G CA 1.035 46.182 45.100 0.078 0.000 0.763 698 G HN 0.448 nan 8.290 nan 0.000 0.561 699 K N 0.540 120.961 120.400 0.035 0.000 2.063 699 K HA -0.009 4.310 4.320 -0.001 0.000 0.208 699 K C 2.978 179.600 176.600 0.037 0.000 1.048 699 K CA 1.059 57.362 56.287 0.026 0.000 0.928 699 K CB -0.261 32.250 32.500 0.017 0.000 0.713 699 K HN 0.290 nan 8.250 nan 0.000 0.442 700 A N 1.551 124.398 122.820 0.046 0.000 1.902 700 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 700 A C 2.125 179.747 177.584 0.063 0.000 1.181 700 A CA 1.239 53.306 52.037 0.050 0.000 0.623 700 A CB -0.581 18.445 19.000 0.044 0.000 0.818 700 A HN 0.175 nan 8.150 nan 0.000 0.443 701 I N -0.228 120.387 120.570 0.074 0.000 2.163 701 I HA -0.248 3.922 4.170 -0.001 0.000 0.243 701 I C 2.311 178.467 176.117 0.066 0.000 1.085 701 I CA 1.438 62.788 61.300 0.083 0.000 1.347 701 I CB -0.319 37.747 38.000 0.110 0.000 1.044 701 I HN 0.174 nan 8.210 nan 0.000 0.408 702 V N 1.115 121.060 119.914 0.052 0.000 2.427 702 V HA -0.281 3.839 4.120 -0.001 0.000 0.248 702 V C 2.957 179.074 176.094 0.039 0.000 1.051 702 V CA 2.278 64.602 62.300 0.039 0.000 1.048 702 V CB -1.343 30.495 31.823 0.025 0.000 0.666 702 V HN 0.544 nan 8.190 nan 0.000 0.456 703 K N 0.271 120.697 120.400 0.042 0.000 2.281 703 K HA -0.182 4.138 4.320 -0.001 0.000 0.203 703 K C 2.191 178.821 176.600 0.050 0.000 1.046 703 K CA 1.992 58.304 56.287 0.043 0.000 0.938 703 K CB -0.519 32.008 32.500 0.045 0.000 0.737 703 K HN 0.615 nan 8.250 nan 0.000 0.458 704 R N -0.621 119.913 120.500 0.056 0.000 2.064 704 R HA 0.134 4.473 4.340 -0.001 0.000 0.210 704 R C 1.824 178.155 176.300 0.052 0.000 1.221 704 R CA 0.906 57.043 56.100 0.061 0.000 1.055 704 R CB 0.212 30.557 30.300 0.076 0.000 0.946 704 R HN 0.493 nan 8.270 nan 0.000 0.459 705 E N -0.514 119.718 120.200 0.052 0.000 2.869 705 E HA 0.412 4.762 4.350 -0.001 0.000 0.258 705 E C 0.583 177.205 176.600 0.037 0.000 1.354 705 E CA -0.091 56.337 56.400 0.046 0.000 1.065 705 E CB -0.128 29.603 29.700 0.051 0.000 1.215 705 E HN 0.535 nan 8.360 nan 0.000 0.659 706 G N -0.631 108.188 108.800 0.033 0.000 2.930 706 G HA2 0.206 4.166 3.960 -0.001 0.000 0.209 706 G HA3 0.206 4.166 3.960 -0.001 0.000 0.209 706 G C 0.281 175.195 174.900 0.024 0.000 2.018 706 G CA 0.071 45.186 45.100 0.026 0.000 0.751 706 G HN 0.503 nan 8.290 nan 0.000 0.770 707 N N 0.667 119.380 118.700 0.022 0.000 2.374 707 N HA 0.038 4.778 4.740 -0.001 0.000 0.241 707 N C 1.392 176.914 175.510 0.019 0.000 1.262 707 N CA 0.294 53.355 53.050 0.018 0.000 0.880 707 N CB 1.551 40.047 38.487 0.016 0.000 1.105 707 N HN 0.244 nan 8.380 nan 0.000 0.438 708 S N 0.964 116.672 115.700 0.014 0.000 2.368 708 S HA -0.161 4.309 4.470 -0.001 0.000 0.225 708 S C 1.997 176.605 174.600 0.015 0.000 1.030 708 S CA 1.836 60.042 58.200 0.011 0.000 0.999 708 S CB -0.274 62.927 63.200 0.003 0.000 0.844 708 S HN 0.708 nan 8.310 nan 0.000 0.459 709 S N 0.797 116.504 115.700 0.013 0.000 2.365 709 S HA -0.108 4.361 4.470 -0.001 0.000 0.225 709 S C 1.445 176.058 174.600 0.023 0.000 1.039 709 S CA 0.978 59.186 58.200 0.013 0.000 1.033 709 S CB -0.566 62.639 63.200 0.009 0.000 0.887 709 S HN 0.541 nan 8.310 nan 0.000 0.447 710 Q N 1.003 120.820 119.800 0.029 0.000 2.211 710 Q HA 0.371 4.710 4.340 -0.001 0.000 0.231 710 Q C 0.577 176.611 176.000 0.056 0.000 0.865 710 Q CA -0.067 55.760 55.803 0.040 0.000 0.997 710 Q CB -0.403 28.355 28.738 0.034 0.000 1.101 710 Q HN 0.724 nan 8.270 nan 0.000 0.468 711 N N -0.513 118.222 118.700 0.058 0.000 2.349 711 N HA -0.046 4.693 4.740 -0.001 0.000 0.180 711 N C 1.556 177.139 175.510 0.121 0.000 1.024 711 N CA 0.350 53.447 53.050 0.078 0.000 0.869 711 N CB 0.359 38.880 38.487 0.056 0.000 1.022 711 N HN 0.014 nan 8.380 nan 0.000 0.433 712 S N 1.151 116.915 115.700 0.106 0.000 2.440 712 S HA -0.179 4.290 4.470 -0.001 0.000 0.238 712 S C 1.829 176.566 174.600 0.229 0.000 1.010 712 S CA 1.188 59.486 58.200 0.164 0.000 0.972 712 S CB -0.137 63.117 63.200 0.091 0.000 0.774 712 S HN 0.298 nan 8.310 nan 0.000 0.501 713 Q N 0.366 120.261 119.800 0.158 0.000 2.084 713 Q HA -0.159 4.181 4.340 -0.001 0.000 0.202 713 Q C 2.333 178.469 176.000 0.227 0.000 0.978 713 Q CA 1.499 57.410 55.803 0.180 0.000 0.844 713 Q CB -0.110 28.694 28.738 0.109 0.000 0.898 713 Q HN 0.529 nan 8.270 nan 0.000 0.426 714 R N -0.683 119.923 120.500 0.176 0.000 2.062 714 R HA -0.132 4.208 4.340 -0.001 0.000 0.229 714 R C 2.126 178.515 176.300 0.149 0.000 1.128 714 R CA 1.329 57.513 56.100 0.140 0.000 0.960 714 R CB -0.402 29.968 30.300 0.116 0.000 0.855 714 R HN 0.339 nan 8.270 nan 0.000 0.432 715 F N 0.407 120.402 119.950 0.075 0.000 2.161 715 F HA -0.256 4.270 4.527 -0.001 0.000 0.300 715 F C 1.917 177.777 175.800 0.100 0.000 1.089 715 F CA 1.611 59.641 58.000 0.049 0.000 1.282 715 F CB -0.438 38.591 39.000 0.047 0.000 1.010 715 F HN 0.136 nan 8.300 nan 0.000 0.485 716 Y N 1.109 121.473 120.300 0.107 0.000 2.163 716 Y HA -0.196 4.354 4.550 -0.000 0.000 0.288 716 Y C 2.465 178.331 175.900 -0.056 0.000 1.136 716 Y CA 2.175 60.296 58.100 0.034 0.000 1.147 716 Y CB -0.809 37.680 38.460 0.049 0.000 0.987 716 Y HN 0.186 nan 8.280 nan 0.000 0.509 717 Q N -0.123 119.599 119.800 -0.129 0.000 2.083 717 Q HA -0.117 4.223 4.340 -0.001 0.000 0.198 717 Q C 2.340 178.231 176.000 -0.182 0.000 0.969 717 Q CA 1.642 57.316 55.803 -0.215 0.000 0.838 717 Q CB -0.106 28.618 28.738 -0.024 0.000 0.900 717 Q HN 0.521 nan 8.270 nan 0.000 0.436 718 L N 0.280 121.414 121.223 -0.150 0.000 2.056 718 L HA -0.171 4.169 4.340 -0.001 0.000 0.207 718 L C 2.727 179.441 176.870 -0.261 0.000 1.078 718 L CA 1.656 56.408 54.840 -0.147 0.000 0.749 718 L CB -0.898 41.089 42.059 -0.120 0.000 0.901 718 L HN 0.390 nan 8.230 nan 0.000 0.433 719 T N -2.863 111.406 114.554 -0.476 0.000 2.867 719 T HA -0.216 4.134 4.350 -0.001 0.000 0.268 719 T C 1.849 176.446 174.700 -0.172 0.000 1.057 719 T CA 1.107 62.849 62.100 -0.598 0.000 1.136 719 T CB -0.175 68.062 68.868 -1.051 0.000 0.874 719 T HN 0.012 nan 8.240 nan 0.000 0.466 720 K N 0.663 120.972 120.400 -0.151 0.000 2.147 720 K HA 0.093 4.413 4.320 -0.001 0.000 0.205 720 K C 2.003 178.597 176.600 -0.010 0.000 1.049 720 K CA 0.722 56.953 56.287 -0.094 0.000 0.936 720 K CB -0.727 31.549 32.500 -0.373 0.000 0.722 720 K HN 0.337 nan 8.250 nan 0.000 0.446 721 L N 0.527 121.739 121.223 -0.018 0.000 2.005 721 L HA -0.088 4.252 4.340 -0.001 0.000 0.207 721 L C 1.737 178.662 176.870 0.092 0.000 1.072 721 L CA 1.581 56.471 54.840 0.083 0.000 0.744 721 L CB -0.465 41.656 42.059 0.104 0.000 0.895 721 L HN 0.196 nan 8.230 nan 0.000 0.433 722 L N -0.664 120.569 121.223 0.016 0.000 1.990 722 L HA -0.289 4.051 4.340 -0.001 0.000 0.213 722 L C 2.340 179.209 176.870 -0.001 0.000 1.072 722 L CA 1.760 56.581 54.840 -0.032 0.000 0.755 722 L CB -1.172 40.875 42.059 -0.021 0.000 0.889 722 L HN 0.283 nan 8.230 nan 0.000 0.432 723 D N 0.124 120.589 120.400 0.107 0.000 2.133 723 D HA -0.180 4.460 4.640 -0.001 0.000 0.195 723 D C 2.342 178.702 176.300 0.100 0.000 0.997 723 D CA 1.817 55.906 54.000 0.148 0.000 0.840 723 D CB -0.108 40.812 40.800 0.199 0.000 0.947 723 D HN 0.374 nan 8.370 nan 0.000 0.452 724 S N -0.873 114.874 115.700 0.079 0.000 2.561 724 S HA -0.032 4.437 4.470 -0.001 0.000 0.225 724 S C 1.772 176.393 174.600 0.036 0.000 0.977 724 S CA 0.211 58.449 58.200 0.063 0.000 0.926 724 S CB -0.110 63.146 63.200 0.093 0.000 0.769 724 S HN 0.068 nan 8.310 nan 0.000 0.533 725 M N 1.503 121.100 119.600 -0.005 0.000 2.319 725 M HA 0.005 4.485 4.480 -0.001 0.000 0.265 725 M C 1.867 178.108 176.300 -0.100 0.000 1.068 725 M CA 1.178 56.453 55.300 -0.042 0.000 1.118 725 M CB -1.412 31.131 32.600 -0.096 0.000 1.395 725 M HN 0.442 nan 8.290 nan 0.000 0.435 726 H N -0.002 119.051 119.070 -0.028 0.000 2.352 726 H HA -0.176 4.380 4.556 -0.000 0.000 0.299 726 H C 2.031 177.306 175.328 -0.088 0.000 1.097 726 H CA 1.858 57.870 56.048 -0.061 0.000 1.311 726 H CB -0.373 29.354 29.762 -0.058 0.000 1.377 726 H HN 0.534 nan 8.280 nan 0.000 0.504 727 E N 0.602 120.817 120.200 0.024 0.000 2.051 727 E HA -0.135 4.215 4.350 -0.001 0.000 0.192 727 E C 2.408 178.905 176.600 -0.172 0.000 0.991 727 E CA 1.307 57.654 56.400 -0.087 0.000 0.799 727 E CB -0.120 29.509 29.700 -0.118 0.000 0.748 727 E HN 0.163 nan 8.360 nan 0.000 0.449 728 V N 0.370 120.201 119.914 -0.140 0.000 2.343 728 V HA -0.204 3.916 4.120 -0.001 0.000 0.247 728 V C 2.345 178.368 176.094 -0.117 0.000 1.051 728 V CA 1.687 63.901 62.300 -0.142 0.000 1.036 728 V CB -0.078 31.748 31.823 0.004 0.000 0.654 728 V HN 0.257 nan 8.190 nan 0.000 0.451 729 V N 0.064 119.925 119.914 -0.089 0.000 2.255 729 V HA -0.317 3.803 4.120 -0.001 0.000 0.247 729 V C 2.516 178.542 176.094 -0.113 0.000 1.051 729 V CA 2.738 64.970 62.300 -0.113 0.000 1.018 729 V CB -0.678 31.079 31.823 -0.110 0.000 0.641 729 V HN 0.723 nan 8.190 nan 0.000 0.445 730 E N -0.129 120.016 120.200 -0.093 0.000 2.153 730 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 730 E C 1.939 178.484 176.600 -0.091 0.000 0.988 730 E CA 1.578 57.929 56.400 -0.081 0.000 0.811 730 E CB -0.107 29.551 29.700 -0.069 0.000 0.746 730 E HN 0.746 nan 8.360 nan 0.000 0.466 731 N N -0.265 118.346 118.700 -0.150 0.000 2.270 731 N HA -0.081 4.658 4.740 -0.001 0.000 0.181 731 N C 1.666 177.166 175.510 -0.017 0.000 1.016 731 N CA 0.622 53.590 53.050 -0.136 0.000 0.870 731 N CB 0.080 38.301 38.487 -0.444 0.000 0.979 731 N HN 0.125 nan 8.380 nan 0.000 0.431 732 L N 0.025 121.231 121.223 -0.027 0.000 2.156 732 L HA -0.067 4.273 4.340 -0.001 0.000 0.208 732 L C 1.302 178.170 176.870 -0.003 0.000 1.095 732 L CA 0.449 55.294 54.840 0.008 0.000 0.770 732 L CB -0.150 41.891 42.059 -0.029 0.000 0.914 732 L HN 0.213 nan 8.230 nan 0.000 0.439 733 L N -0.384 120.819 121.223 -0.033 0.000 2.376 733 L HA -0.091 4.249 4.340 -0.001 0.000 0.219 733 L C 2.043 178.931 176.870 0.030 0.000 1.133 733 L CA 1.372 56.211 54.840 -0.002 0.000 0.816 733 L CB -1.206 40.839 42.059 -0.023 0.000 0.933 733 L HN 0.302 nan 8.230 nan 0.000 0.449 734 N N -1.807 116.905 118.700 0.021 0.000 2.270 734 N HA -0.219 4.521 4.740 -0.001 0.000 0.181 734 N C 2.063 177.598 175.510 0.043 0.000 1.016 734 N CA 1.303 54.371 53.050 0.030 0.000 0.870 734 N CB -0.031 38.469 38.487 0.022 0.000 0.979 734 N HN 0.517 nan 8.380 nan 0.000 0.431 735 Y N 1.586 121.917 120.300 0.052 0.000 2.090 735 Y HA -0.218 4.332 4.550 -0.001 0.000 0.274 735 Y C 3.171 179.114 175.900 0.071 0.000 1.110 735 Y CA 1.760 59.897 58.100 0.061 0.000 1.092 735 Y CB -1.614 36.890 38.460 0.073 0.000 0.992 735 Y HN 0.378 nan 8.280 nan 0.000 0.479 736 C N -0.897 118.457 119.300 0.091 0.000 2.437 736 C HA 0.139 4.598 4.460 -0.001 0.000 0.283 736 C C 2.617 177.672 174.990 0.108 0.000 1.424 736 C CA 0.528 59.615 59.018 0.115 0.000 1.782 736 C CB -2.347 25.500 27.740 0.179 0.000 1.833 736 C HN 1.007 nan 8.230 nan 0.000 0.532 737 F N 0.654 120.661 119.950 0.095 0.000 2.335 737 F HA 0.317 4.844 4.527 -0.001 0.000 0.296 737 F C 2.556 178.391 175.800 0.059 0.000 1.091 737 F CA 1.668 59.716 58.000 0.081 0.000 1.399 737 F CB -1.217 37.828 39.000 0.076 0.000 1.067 737 F HN 0.598 nan 8.300 nan 0.000 0.520 738 Q N -0.079 119.753 119.800 0.053 0.000 2.019 738 Q HA 0.192 4.532 4.340 -0.001 0.000 0.195 738 Q C 2.297 178.323 176.000 0.043 0.000 0.981 738 Q CA 2.354 58.183 55.803 0.043 0.000 0.832 738 Q CB -1.731 27.029 28.738 0.038 0.000 0.902 738 Q HN 0.772 nan 8.270 nan 0.000 0.461 739 T N -0.279 114.303 114.554 0.048 0.000 2.558 739 T HA 0.416 4.766 4.350 -0.001 0.000 0.247 739 T C 1.326 176.054 174.700 0.047 0.000 1.146 739 T CA 2.454 64.581 62.100 0.046 0.000 1.289 739 T CB -1.056 67.842 68.868 0.050 0.000 0.905 739 T HN 1.078 nan 8.240 nan 0.000 0.397 755 E N -0.281 119.903 120.200 -0.028 0.000 2.649 755 E HA 0.196 4.546 4.350 -0.001 0.000 0.308 755 E C -0.323 176.253 176.600 -0.041 0.000 1.017 755 E CA -0.570 55.813 56.400 -0.029 0.000 0.848 755 E CB 1.150 30.831 29.700 -0.031 0.000 1.240 755 E HN 0.043 nan 8.360 nan 0.000 0.421 756 I N 3.692 124.242 120.570 -0.033 0.000 2.233 756 I HA -0.179 3.990 4.170 -0.001 0.000 0.243 756 I C 1.834 177.921 176.117 -0.049 0.000 1.093 756 I CA 0.844 62.122 61.300 -0.037 0.000 1.380 756 I CB -0.084 37.900 38.000 -0.026 0.000 1.067 756 I HN 0.582 nan 8.210 nan 0.000 0.413 757 I N 1.188 121.733 120.570 -0.043 0.000 2.286 757 I HA -0.220 3.950 4.170 -0.001 0.000 0.248 757 I C 2.593 178.662 176.117 -0.080 0.000 1.115 757 I CA 1.962 63.234 61.300 -0.046 0.000 1.392 757 I CB -2.350 35.636 38.000 -0.024 0.000 1.065 757 I HN 0.271 nan 8.210 nan 0.000 0.418 758 T N 0.124 114.623 114.554 -0.093 0.000 3.113 758 T HA -0.144 4.206 4.350 -0.001 0.000 0.263 758 T C 1.796 176.380 174.700 -0.192 0.000 1.143 758 T CA 1.062 63.071 62.100 -0.152 0.000 1.090 758 T CB -0.396 68.394 68.868 -0.130 0.000 0.922 758 T HN 0.129 nan 8.240 nan 0.000 0.521 759 N N 0.553 119.171 118.700 -0.136 0.000 2.278 759 N HA -0.028 4.711 4.740 -0.001 0.000 0.181 759 N C 2.081 177.513 175.510 -0.131 0.000 1.023 759 N CA 0.848 53.821 53.050 -0.128 0.000 0.862 759 N CB -0.083 38.355 38.487 -0.080 0.000 1.003 759 N HN 0.552 nan 8.380 nan 0.000 0.431 760 Q N 0.120 119.859 119.800 -0.103 0.000 2.135 760 Q HA -0.001 4.339 4.340 -0.001 0.000 0.204 760 Q C 2.031 177.970 176.000 -0.101 0.000 0.981 760 Q CA 1.263 57.017 55.803 -0.082 0.000 0.856 760 Q CB 0.027 28.728 28.738 -0.061 0.000 0.902 760 Q HN 0.443 nan 8.270 nan 0.000 0.425 761 I N 0.109 120.584 120.570 -0.158 0.000 2.406 761 I HA -0.087 4.082 4.170 -0.001 0.000 0.249 761 I C -1.229 174.689 176.117 -0.332 0.000 1.122 761 I CA 0.140 61.331 61.300 -0.182 0.000 1.431 761 I CB -0.583 37.313 38.000 -0.173 0.000 1.087 761 I HN -0.007 nan 8.210 nan 0.000 0.424 762 P HA 0.152 nan 4.420 nan 0.000 0.212 762 P C -0.652 176.598 177.300 -0.083 0.000 1.816 762 P CA 0.123 62.938 63.100 -0.475 0.000 0.944 762 P CB -0.016 31.198 31.700 -0.810 0.000 1.896 763 K N 0.498 120.911 120.400 0.020 0.000 2.394 763 K HA 0.410 4.730 4.320 -0.001 0.000 0.260 763 K C -0.102 176.568 176.600 0.117 0.000 0.967 763 K CA -0.668 55.650 56.287 0.053 0.000 0.855 763 K CB -0.251 32.258 32.500 0.014 0.000 1.101 763 K HN 0.135 nan 8.250 nan 0.000 0.433 764 Y N 1.320 121.693 120.300 0.122 0.000 2.833 764 Y HA 0.192 4.742 4.550 -0.001 0.000 0.391 764 Y C 0.995 176.968 175.900 0.121 0.000 1.389 764 Y CA 0.186 58.365 58.100 0.132 0.000 1.817 764 Y CB -1.757 36.761 38.460 0.097 0.000 1.258 764 Y HN 0.747 nan 8.280 nan 0.000 0.488 765 S N 2.568 118.365 115.700 0.161 0.000 2.580 765 S HA 0.471 4.941 4.470 -0.001 0.000 0.274 765 S C 0.893 175.566 174.600 0.123 0.000 1.329 765 S CA -0.156 58.148 58.200 0.174 0.000 1.036 765 S CB 0.463 63.849 63.200 0.309 0.000 0.919 765 S HN 0.798 nan 8.310 nan 0.000 0.515 766 N N 0.578 119.335 118.700 0.095 0.000 3.048 766 N HA 0.303 5.043 4.740 -0.001 0.000 0.225 766 N C 0.818 176.336 175.510 0.014 0.000 1.103 766 N CA 0.767 53.845 53.050 0.046 0.000 1.182 766 N CB -0.282 38.227 38.487 0.038 0.000 1.553 766 N HN 0.702 nan 8.380 nan 0.000 0.584 767 G N -1.720 107.087 108.800 0.012 0.000 2.644 767 G HA2 0.392 4.352 3.960 -0.001 0.000 0.307 767 G HA3 0.392 4.352 3.960 -0.001 0.000 0.307 767 G C 0.122 175.007 174.900 -0.025 0.000 1.250 767 G CA 0.381 45.470 45.100 -0.018 0.000 0.996 767 G HN 0.732 nan 8.290 nan 0.000 0.489 768 N N -1.538 117.133 118.700 -0.048 0.000 2.758 768 N HA -0.179 4.561 4.740 -0.001 0.000 0.248 768 N C -0.005 175.446 175.510 -0.099 0.000 1.076 768 N CA 1.291 54.309 53.050 -0.053 0.000 0.696 768 N CB -2.230 36.246 38.487 -0.017 0.000 0.979 768 N HN 0.757 nan 8.380 nan 0.000 0.550 769 I N -0.448 120.013 120.570 -0.180 0.000 2.390 769 I HA 0.220 4.390 4.170 -0.001 0.000 0.283 769 I C 0.407 176.345 176.117 -0.299 0.000 1.016 769 I CA -0.801 60.286 61.300 -0.355 0.000 1.151 769 I CB 1.756 39.434 38.000 -0.537 0.000 1.293 769 I HN 0.367 nan 8.210 nan 0.000 0.458 770 K N 7.321 127.571 120.400 -0.250 0.000 2.278 770 K HA 0.181 4.501 4.320 -0.001 0.000 0.289 770 K C -0.365 176.100 176.600 -0.226 0.000 1.080 770 K CA -0.314 55.854 56.287 -0.198 0.000 0.934 770 K CB 0.331 32.749 32.500 -0.137 0.000 1.093 770 K HN 0.411 nan 8.250 nan 0.000 0.459 771 K N 5.082 125.312 120.400 -0.283 0.000 2.310 771 K HA 0.115 4.435 4.320 -0.001 0.000 0.290 771 K C -0.336 176.107 176.600 -0.262 0.000 1.077 771 K CA -0.286 55.763 56.287 -0.397 0.000 0.922 771 K CB 0.520 32.555 32.500 -0.776 0.000 1.057 771 K HN 0.473 nan 8.250 nan 0.000 0.479 772 L N 4.252 125.414 121.223 -0.102 0.000 2.453 772 L HA 0.101 4.441 4.340 -0.001 0.000 0.272 772 L C -0.051 176.767 176.870 -0.087 0.000 1.182 772 L CA 0.102 54.888 54.840 -0.090 0.000 0.858 772 L CB 0.192 42.211 42.059 -0.068 0.000 1.120 772 L HN 0.335 nan 8.230 nan 0.000 0.474 773 L N 2.963 124.087 121.223 -0.165 0.000 2.370 773 L HA 0.295 4.635 4.340 -0.001 0.000 0.266 773 L C 0.161 176.866 176.870 -0.274 0.000 1.002 773 L CA -0.202 54.563 54.840 -0.126 0.000 0.818 773 L CB 1.887 43.930 42.059 -0.027 0.000 1.325 773 L HN 0.529 nan 8.230 nan 0.000 0.418 774 F N 0.700 120.558 119.950 -0.152 0.000 2.789 774 F HA 0.126 4.652 4.527 -0.001 0.000 0.300 774 F C 0.576 175.999 175.800 -0.627 0.000 1.132 774 F CA 0.302 58.061 58.000 -0.402 0.000 1.404 774 F CB 0.193 38.824 39.000 -0.615 0.000 1.114 774 F HN 0.338 nan 8.300 nan 0.000 0.584 775 H N 0.279 119.471 119.070 0.203 0.000 3.096 775 H HA 0.223 4.778 4.556 -0.001 0.000 0.335 775 H C -0.276 175.119 175.328 0.112 0.000 0.990 775 H CA -1.122 55.031 56.048 0.176 0.000 1.393 775 H CB 0.873 30.747 29.762 0.188 0.000 1.742 775 H HN 0.142 nan 8.280 nan 0.000 0.501 776 Q N 0.000 119.923 119.800 0.205 0.000 2.315 776 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 776 Q CA 0.000 55.874 55.803 0.118 0.000 1.022 776 Q CB 0.000 28.803 28.738 0.109 0.000 1.108 776 Q HN 0.000 nan 8.270 nan 0.000 0.481